diff --git a/Data/Ranking/DMPC_headgroup_Ranking.json b/Data/Ranking/DMPC_headgroup_Ranking.json index f2dd04f00..645b31236 100644 --- a/Data/Ranking/DMPC_headgroup_Ranking.json +++ b/Data/Ranking/DMPC_headgroup_Ranking.json @@ -128,7 +128,7 @@ "DIR_WRK": "set-from-console", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Kurki", - "SYSTEM": "200DMPC_2kSOL_300K", + "SYSTEM": "200DMPC_1kSOL_300K", "SOFTWARE_VERSION": 2022.2, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", diff --git a/Data/Ranking/DMPC_sn-1_Ranking.json b/Data/Ranking/DMPC_sn-1_Ranking.json index fe5fd41b1..baf10e347 100644 --- a/Data/Ranking/DMPC_sn-1_Ranking.json +++ b/Data/Ranking/DMPC_sn-1_Ranking.json @@ -80,7 +80,7 @@ "DIR_WRK": "set-from-console", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Kurki", - "SYSTEM": "200DMPC_2kSOL_300K", + "SYSTEM": "200DMPC_1kSOL_300K", "SOFTWARE_VERSION": 2022.2, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", diff --git a/Data/Ranking/DMPC_sn-2_Ranking.json b/Data/Ranking/DMPC_sn-2_Ranking.json index 0ff801f51..61e57bdba 100644 --- a/Data/Ranking/DMPC_sn-2_Ranking.json +++ b/Data/Ranking/DMPC_sn-2_Ranking.json @@ -180,7 +180,7 @@ "DIR_WRK": "set-from-console", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Kurki", - "SYSTEM": "200DMPC_2kSOL_300K", + "SYSTEM": "200DMPC_1kSOL_300K", "SOFTWARE_VERSION": 2022.2, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", diff --git a/Data/Ranking/DMPC_total_Ranking.json b/Data/Ranking/DMPC_total_Ranking.json index ad8258deb..85d57dbbd 100644 --- a/Data/Ranking/DMPC_total_Ranking.json +++ b/Data/Ranking/DMPC_total_Ranking.json @@ -76,7 +76,7 @@ "DIR_WRK": "set-from-console", "PUBLICATION": null, "AUTHORS_CONTACT": "Milla Kurki", - "SYSTEM": "200DMPC_2kSOL_300K", + "SYSTEM": "200DMPC_1kSOL_300K", "SOFTWARE_VERSION": 2022.2, "FF": "CHARMM36", "FF_SOURCE": "CHARMM-GUI", diff --git a/Data/Ranking/POPC_headgroup_Ranking.json b/Data/Ranking/POPC_headgroup_Ranking.json index 656a6504f..f7c8061a4 100644 --- a/Data/Ranking/POPC_headgroup_Ranking.json +++ b/Data/Ranking/POPC_headgroup_Ranking.json @@ -57,6 +57,60 @@ "path": "1d8/4fd/1d84fd1f2981492c978058d35c31876f932def55/4e032d4b41fe6a7d69a7ec3920115b404c97df03/" } }, + { + "POPC": { "sn-1": 0.847915, "sn-2": 0.804974, "headgroup": 0.736974, "total": 0.796621 }, + "TotalQuality": { "headgroup": 0.736974, "tails": 0.826444, "total": 0.796621, "FFQuality": 0.155 }, + "system": { + "DOI": "10.5281/zenodo.10958387", + "SOFTWARE": "gromacs", + "TRJ": [ + ["POPC_structure_fh_0-500ns_step10ps.xtc"] + ], + "TPR": [ + ["analyze.tpr"] + ], + "PREEQTIME": 0, + "TIMELEFTOUT": 100, + "COMPOSITION": { + "POPC": { + "NAME": "POPC", + "MAPPING": "mappingPOPC-OPLS4.yaml", + "COUNT": [100, 100] + }, + "SOL": { "NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 9000 } + }, + "DIR_WRK": "set-from-console", + "AUTHORS_CONTACT": "Milla Kurki", + "SYSTEM": "200POPC_9kSOL_300K", + "SOFTWARE_VERSION": "Desmond 2021-3", + "FF": "OPLS4", + "FF_SOURCE": "Shrodinger, Inc.", + "FF_DATE": "01/01/2024", + "CPT": [ + ["POPC_desmond_md_job_fh.cpt"] + ], + "TOP": [ + ["POPC_structure_fh.top"] + ], + "GRO": [ + ["POPC_structure_fh.gro"] + ], + "TRAJECTORY_SIZE": 10047004124, + "TRJLENGTH": 499930, + "TEMPERATURE": 300, + "NUMBER_OF_ATOMS": 53800, + "DATEOFRUNNING": "05/07/2024", + "TYPEOFSYSTEM": "lipid bilayer", + "EXPERIMENT": { + "ORDERPARAMETER": { + "POPC": { "10.1039/c2cp42738a": "10.1039/c2cp42738a/1", "unpublished/nesterenkoPOPC": "unpublished/nesterenkoPOPC/4" } + }, + "FORMFACTOR": "unpublished/NMRlipidsIII/1" + }, + "ID": 814, + "path": "2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/" + } + }, { "POPC": { "sn-1": 0.860231, "sn-2": 0.813007, "headgroup": 0.735416, "total": 0.802885 }, "TotalQuality": { "headgroup": 0.735416, "tails": 0.836619, "total": 0.802885, "FFQuality": 0.155 }, @@ -114,6 +168,117 @@ "path": 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], + "LOG": null, + "TOP": [ + ["structure.top"] + ], + "GRO": [ + ["popc_20wl_opls4.gro"] + ], + "TRAJECTORY_SIZE": 7043393424, + "TRJLENGTH": 479930, + "TEMPERATURE": 300, + "NUMBER_OF_ATOMS": 38800, + "DATEOFRUNNING": "18/04/2024", + "TYPEOFSYSTEM": "lipid bilayer", + "EXPERIMENT": { + "ORDERPARAMETER": { + "POPC": { "unpublished/nesterenkoPOPC": "unpublished/nesterenkoPOPC/5" } + }, + "FORMFACTOR": {} + }, + "ID": 803, + "path": "d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/" + } + }, + { + "POPC": { "sn-1": 0.883118, "sn-2": 0.836928, "headgroup": 0.707064, "total": 0.809037 }, + "TotalQuality": { "headgroup": 0.707064, "tails": 0.860023, "total": 0.809037 }, + "system": { + "DOI": "10.5281/zenodo.10183802", + "SOFTWARE": "gromacs", + "TRJ": [ + ["popchydr20_10-500ns_step10ps.xtc"] + ], + "TPR": [ + ["analyze.tpr"] + ], + "PREEQTIME": 10, + "TIMELEFTOUT": 100, + "COMPOSITION": { + "POPC": { + "NAME": "POPC", + "MAPPING": 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"575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/" + } + }, { "POPC": { "sn-1": 0.62552, "sn-2": 0.5132, "headgroup": 0.617383, "total": 0.585368 }, "TotalQuality": { "headgroup": 0.617383, "tails": 0.56936, "total": 0.585368, "FFQuality": 1.055 }, @@ -2229,6 +2560,55 @@ "path": "5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/" } }, + { + "POPC": { "sn-1": 0.558975, "sn-2": 0.778032, "headgroup": 0.611751, "total": 0.649586 }, + "TotalQuality": { "headgroup": 0.611751, "tails": 0.668503, "total": 0.649586 }, + "system": { + "DOI": "10.5281/zenodo.13498", + "SOFTWARE": "gromacs", + "TRJ": [ + ["20WperL_50ns.xtc"] + ], + "TPR": [ + ["20.tpr"] + ], + "PREEQTIME": 50, + "TIMELEFTOUT": 0, + "COMPOSITION": { + "POPC": { + "NAME": "POPC", + "MAPPING": "mappingPOPCMaciejewskiRog1.yaml", + "COUNT": [143, 145] + }, + "SOL": { "NAME": "SOL", "MAPPING": "mappingSPCwater.yaml", "COUNT": 5760 } + }, + "DIR_WRK": "/usr/home/bort/Databank", + "PUBLICATION": "10.1101/2020.11.09.374850; 10.1021/acs.jpcb.5b04878", + "AUTHORS_CONTACT": "Javanainen, Matti", + "SYSTEM": "288POPC_5760SOL_298K", + "SOFTWARE_VERSION": "4.5.5", + "FF": "MacRog", + "FF_SOURCE": null, + "FF_DATE": null, + "CPT": null, + "LOG": null, + "TOP": null, + "TRAJECTORY_SIZE": 1034619540, + "TRJLENGTH": 50010, + "TEMPERATURE": 298, + "NUMBER_OF_ATOMS": 55872, + "DATEOFRUNNING": "17/01/2022", + "TYPEOFSYSTEM": "lipid bilayer", + "EXPERIMENT": { + "ORDERPARAMETER": { + "POPC": { "unpublished/nesterenkoPOPC": "unpublished/nesterenkoPOPC/5" } + }, + "FORMFACTOR": {} + }, + "ID": 606, + "path": "1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/" + } + }, { "POPC": { "sn-1": 0.654064, "sn-2": 0.723573, "headgroup": 0.606666, "total": 0.661434 }, "TotalQuality": { "headgroup": 0.606666, "tails": 0.688818, "total": 0.661434, "FFQuality": 0.545 }, diff --git a/Data/Ranking/POPC_sn-1_Ranking.json b/Data/Ranking/POPC_sn-1_Ranking.json index abbf84275..30db0a261 100644 --- a/Data/Ranking/POPC_sn-1_Ranking.json +++ b/Data/Ranking/POPC_sn-1_Ranking.json @@ -1,4 +1,115 @@ [ + { + "POPC": { "sn-1": 0.883118, "sn-2": 0.836928, "headgroup": 0.707064, "total": 0.809037 }, + "TotalQuality": { "headgroup": 0.707064, "tails": 0.860023, "total": 0.809037 }, + "system": { + "DOI": "10.5281/zenodo.10183802", + "SOFTWARE": "gromacs", + "TRJ": [ + ["popchydr20_10-500ns_step10ps.xtc"] + ], + "TPR": [ + ["analyze.tpr"] + ], + "PREEQTIME": 10, + "TIMELEFTOUT": 100, + "COMPOSITION": { + "POPC": { + "NAME": "POPC", + "MAPPING": "mappingPOPC-OPLS3e.yaml", + "COUNT": [100, 100] + }, + "SOL": { "NAME": "SPC", "MAPPING": "mappingwaterlipid14.yaml", "COUNT": 4000 } + }, + "DIR_WRK": "set-from-console", + "PUBLICATION": "10.1021/acs.jcim.2c00395", + "AUTHORS_CONTACT": "Milla Kurki", + "SYSTEM": "200POPC_4kSOL_300K", + "SOFTWARE_VERSION": "2019-4", + "FF": "OPLS3e", + "FF_SOURCE": "Shrodinger, Inc.", + "FF_DATE": "01/12/2020", + "CPT": [ + ["desmond_md_popchydr20.cpt"] + ], + "TOP": [ + ["desmond_md_popchydr20-in_converted.top"] + ], + "GRO": [ + ["final.gro"] + ], + "TRAJECTORY_SIZE": 7189302672, + "TRJLENGTH": 489870, + "TEMPERATURE": 300, + "NUMBER_OF_ATOMS": 38800, + "DATEOFRUNNING": "05/07/2024", + "TYPEOFSYSTEM": "lipid bilayer", + "EXPERIMENT": { + "ORDERPARAMETER": { + "POPC": { "unpublished/nesterenkoPOPC": "unpublished/nesterenkoPOPC/5" } + }, + "FORMFACTOR": {} + }, + "ID": 815, + "path": "4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/" + } + }, + { + "POPC": { "sn-1": 0.882846, "sn-2": 0.849806, "headgroup": 0.707664, "total": 0.813439 }, + "TotalQuality": { "headgroup": 0.707664, "tails": 0.866326, "total": 0.813439 }, + "system": { + "DOI": "10.5281/zenodo.10929839", + "SOFTWARE": "gromacs", + "TRJ": [ + ["popc_20wl_opls4_step10ps_20-500ns.xtc"] + ], + "TPR": [ + ["analyze.tpr"] + ], + "PREEQTIME": 20, + "TIMELEFTOUT": 80, + 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1.299 5.844 6.583 0.9664 1.1049 -0.1710 + 14POPC C3 1778 0.983 5.516 6.321 -0.0028 -0.6814 0.5342 + 14POPC HX 1779 0.911 5.546 6.400 -1.3736 -1.5674 -0.3442 + 14POPC HY 1780 0.957 5.410 6.304 -1.1848 -0.2952 -0.2375 + 14POPC O31 1781 0.972 5.581 6.194 -0.4399 0.3530 0.0724 + 14POPC C31 1782 0.857 5.604 6.142 0.2778 -0.3371 0.2711 + 14POPC O32 1783 0.747 5.574 6.185 -0.3803 0.4942 0.0102 + 14POPC C32 1784 0.872 5.679 6.010 -0.4667 0.3369 0.1399 + 14POPC H2X 1785 0.868 5.788 6.035 -1.9060 0.6739 -1.3684 + 14POPC H2Y 1786 0.778 5.653 5.957 -0.0007 -0.5945 -0.2469 + 14POPC C23 1787 1.180 5.896 6.388 0.3029 -0.1831 -0.5422 + 14POPC H3R 1788 1.084 5.871 6.437 0.6874 -0.5443 0.0462 + 14POPC H3S 1789 1.183 5.869 6.280 -2.2484 1.1831 -1.0315 + 14POPC C24 1790 1.172 6.048 6.385 -0.3307 0.1154 0.1911 + 14POPC H4R 1791 1.199 6.085 6.486 -0.9765 0.0929 0.3762 + 14POPC H4S 1792 1.066 6.074 6.369 0.0354 1.3919 -0.2969 + 14POPC C25 1793 1.270 6.115 6.283 0.3196 0.0373 -0.1187 + 14POPC H5R 1794 1.375 6.089 6.309 0.0751 0.8862 1.9177 + 14POPC H5S 1795 1.247 6.221 6.308 -3.1441 -0.7595 0.5595 + 14POPC C26 1796 1.226 6.093 6.136 -0.1462 0.2089 0.1007 + 14POPC H6R 1797 1.120 6.123 6.140 -0.1662 0.0387 2.5834 + 14POPC H6S 1798 1.216 5.983 6.121 1.7915 -0.1484 1.0622 + 14POPC C27 1799 1.305 6.156 6.029 0.2539 0.3229 0.3153 + 14POPC H7R 1800 1.413 6.132 6.038 0.1182 -0.3929 0.0798 + 14POPC H7S 1801 1.303 6.267 6.036 -1.5873 0.3310 0.1597 + 14POPC C28 1802 1.256 6.112 5.890 0.1698 -0.1095 -0.1041 + 14POPC H8R 1803 1.149 6.144 5.885 -0.6189 -2.2587 1.6046 + 14POPC H8S 1804 1.251 6.001 5.887 2.5858 -0.5676 4.2538 + 14POPC C29 1805 1.340 6.160 5.780 -0.6241 0.4048 -0.8835 + 14POPC H91 1806 1.403 6.084 5.732 3.4510 2.5471 0.6516 + 14POPC C210 1807 1.346 6.281 5.727 0.1796 -0.2549 1.0863 + 14POPC H101 1808 1.405 6.288 5.634 -2.3314 -1.3782 -0.7106 + 14POPC C211 1809 1.277 6.408 5.762 0.3283 0.4679 0.1848 + 14POPC H11R 1810 1.352 6.489 5.777 -1.0255 1.6829 0.6302 + 14POPC H11S 1811 1.228 6.402 5.861 -0.9527 3.0032 -0.1849 + 14POPC C212 1812 1.176 6.453 5.660 0.5220 -0.5557 0.6301 + 14POPC H12R 1813 1.107 6.532 5.699 -0.6881 -1.7458 0.9943 + 14POPC H12S 1814 1.094 6.380 5.641 -0.2824 0.2425 0.9312 + 14POPC C213 1815 1.226 6.507 5.527 -0.3110 -0.4257 -0.4783 + 14POPC H13R 1816 1.296 6.440 5.472 -0.5805 -0.8921 -0.2606 + 14POPC H13S 1817 1.289 6.592 5.562 0.7976 -1.3469 -0.1489 + 14POPC C214 1818 1.123 6.568 5.437 0.6908 -0.1618 -0.4330 + 14POPC H14R 1819 1.072 6.655 5.483 -0.5865 -0.3253 -1.4797 + 14POPC H14S 1820 1.037 6.500 5.418 -1.5324 2.6470 -1.1203 + 14POPC C215 1821 1.179 6.609 5.298 -0.3514 -0.4267 0.0706 + 14POPC H15R 1822 1.091 6.668 5.262 -0.7817 -1.8678 -1.3955 + 14POPC H15S 1823 1.209 6.521 5.238 0.8368 -0.6954 1.0446 + 14POPC C216 1824 1.312 6.692 5.317 -0.5782 -0.0447 0.5644 + 14POPC H16R 1825 1.389 6.636 5.374 0.4394 1.7113 0.9838 + 14POPC H16S 1826 1.281 6.785 5.368 0.0017 0.1911 0.4952 + 14POPC C217 1827 1.364 6.735 5.178 -0.2197 0.1779 0.3289 + 14POPC H17R 1828 1.387 6.647 5.114 0.0664 -0.0642 0.7562 + 14POPC H17S 1829 1.461 6.783 5.201 0.9494 -0.2269 -3.1705 + 14POPC C218 1830 1.268 6.817 5.091 0.3151 -0.9760 -0.3415 + 14POPC H18R 1831 1.233 6.910 5.141 -0.4922 -0.9140 -1.0023 + 14POPC H18S 1832 1.186 6.752 5.055 1.9779 -1.7697 -3.0143 + 14POPC H18T 1833 1.307 6.858 4.995 1.6978 -0.8026 0.2637 + 14POPC C33 1834 1.000 5.629 5.935 -0.0344 -0.1911 -0.5255 + 14POPC H3X 1835 0.985 5.521 5.913 -6.2282 0.1831 0.1940 + 14POPC H3Y 1836 1.090 5.634 6.001 -0.4510 -0.2287 0.0544 + 14POPC C34 1837 1.042 5.705 5.802 0.4957 0.4155 0.2321 + 14POPC H4X 1838 1.005 5.809 5.811 -1.4685 0.0327 -2.2367 + 14POPC H4Y 1839 0.978 5.668 5.719 -1.8148 3.3955 0.5221 + 14POPC C35 1840 1.186 5.702 5.779 -0.2271 -0.3073 -0.5861 + 14POPC H5X 1841 1.219 5.596 5.786 -0.6596 -0.3521 1.4249 + 14POPC H5Y 1842 1.246 5.760 5.853 -2.8129 -0.1703 1.5654 + 14POPC C36 1843 1.235 5.759 5.646 0.4005 0.1338 0.2931 + 14POPC H6X 1844 1.188 5.860 5.641 -1.5959 -0.7746 -0.2988 + 14POPC H6Y 1845 1.183 5.700 5.567 1.7053 -0.2765 -0.2785 + 14POPC C37 1846 1.387 5.760 5.636 0.3672 0.2017 -0.1302 + 14POPC H7X 1847 1.430 5.658 5.630 -0.8607 -0.2644 -2.6565 + 14POPC H7Y 1848 1.424 5.803 5.731 0.3493 -3.2021 1.5826 + 14POPC C38 1849 1.429 5.849 5.530 -0.7126 0.2339 -0.2468 + 14POPC H8X 1850 1.410 5.959 5.535 0.7210 0.5895 -1.6130 + 14POPC H8Y 1851 1.377 5.808 5.441 -0.3057 0.8972 -0.8015 + 14POPC C39 1852 1.572 5.833 5.485 0.2402 0.1324 -0.1811 + 14POPC H9X 1853 1.590 5.724 5.471 -0.8497 -0.1196 0.3199 + 14POPC H9Y 1854 1.640 5.866 5.566 -0.3540 -2.3649 1.4533 + 14POPC C310 1855 1.605 5.908 5.355 0.2289 -0.5515 0.4520 + 14POPC H10X 1856 1.582 6.017 5.358 -1.3392 -0.8941 2.0295 + 14POPC H10Y 1857 1.538 5.862 5.279 -1.3422 1.0413 0.7896 + 14POPC C311 1858 1.753 5.874 5.314 0.4592 0.4638 -0.5709 + 14POPC H11X 1859 1.753 5.901 5.207 -1.1449 1.6560 -0.3071 + 14POPC H11Y 1860 1.779 5.766 5.321 -1.7781 -0.0643 0.4790 + 14POPC C312 1861 1.856 5.968 5.374 -0.0542 0.6451 -0.0834 + 14POPC H12X 1862 1.857 5.977 5.485 1.6644 0.5202 -0.0598 + 14POPC H12Y 1863 1.840 6.068 5.329 -0.8578 0.4538 -0.2384 + 14POPC C313 1864 1.995 5.928 5.315 0.6390 -0.4630 0.0468 + 14POPC H13X 1865 1.991 5.918 5.205 -0.4891 0.7465 -0.0502 + 14POPC H13Y 1866 2.006 5.830 5.366 -1.5273 1.1840 4.1732 + 14POPC C314 1867 2.093 6.042 5.348 0.9472 0.0007 -0.0020 + 14POPC H14X 1868 2.110 6.051 5.457 0.3622 -0.8932 0.1700 + 14POPC H14Y 1869 2.053 6.133 5.298 -0.2359 -0.1055 0.7207 + 14POPC C315 1870 2.232 6.002 5.295 -0.4437 -0.4536 0.2796 + 14POPC H15X 1871 2.243 5.901 5.338 -1.5466 0.3752 2.6587 + 14POPC H15Y 1872 2.315 6.067 5.331 1.2558 -1.1771 -2.0750 + 14POPC C316 1873 2.252 5.996 5.141 0.6658 -0.3706 -0.0050 + 14POPC H16X 1874 2.353 5.969 5.102 0.0866 1.3544 -3.0494 + 14POPC H16Y 1875 2.239 6.099 5.100 -0.6808 -0.1780 0.8315 + 14POPC H16Z 1876 2.183 5.926 5.089 1.4420 -1.6190 0.5910 + 15POPC N 1877 3.037 3.805 6.910 -0.3017 0.4879 -0.0392 + 15POPC C12 1878 3.004 3.830 6.759 -0.0622 0.1659 0.5495 + 15POPC H12A 1879 2.961 3.928 6.753 -0.4973 0.0436 1.5029 + 15POPC H12B 1880 2.920 3.765 6.738 -0.6065 0.4947 1.6686 + 15POPC C13 1881 3.127 3.919 6.956 -0.0505 -0.1081 -0.9593 + 15POPC H13A 1882 3.221 3.903 6.905 0.5516 0.2191 0.0053 + 15POPC H13B 1883 3.085 4.014 6.926 1.5918 0.5354 -1.3411 + 15POPC H13C 1884 3.149 3.918 7.062 1.1790 0.8261 -1.1800 + 15POPC C14 1885 2.909 3.800 6.982 -0.2233 -0.6036 -0.1097 + 15POPC H14A 1886 2.846 3.886 6.964 1.2722 0.4348 -0.5790 + 15POPC H14B 1887 2.850 3.718 6.944 -0.2605 -0.5680 -0.1299 + 15POPC H14C 1888 2.910 3.764 7.084 -1.3117 -1.9300 -0.5434 + 15POPC C15 1889 3.115 3.675 6.923 1.1849 0.4312 0.2588 + 15POPC H15A 1890 3.044 3.603 6.885 -0.9346 2.4257 0.2052 + 15POPC H15B 1891 3.129 3.646 7.026 -2.3768 -1.6694 0.3241 + 15POPC H15C 1892 3.202 3.673 6.859 0.7372 0.7793 -0.3702 + 15POPC C11 1893 3.113 3.816 6.648 -0.1838 -0.1476 -0.9426 + 15POPC H11A 1894 3.052 3.818 6.556 -0.6518 1.7059 -0.6293 + 15POPC H11B 1895 3.172 3.722 6.645 2.3906 1.3219 0.0109 + 15POPC P 1896 3.180 4.072 6.611 -0.4794 0.6056 0.3594 + 15POPC O13 1897 3.291 4.158 6.669 0.0534 -0.0748 -1.0391 + 15POPC O14 1898 3.039 4.117 6.629 -0.4160 0.3338 -0.1259 + 15POPC O12 1899 3.196 3.926 6.672 -0.1125 0.3477 0.3332 + 15POPC O11 1900 3.198 4.043 6.458 -0.0238 0.0315 -0.2372 + 15POPC C1 1901 3.323 4.004 6.402 0.4245 -0.2088 -0.1961 + 15POPC HA 1902 3.393 3.958 6.475 0.2515 -0.2662 -0.0655 + 15POPC HB 1903 3.376 4.093 6.360 2.0698 -1.3400 -0.6051 + 15POPC C2 1904 3.310 3.898 6.289 0.4367 0.1992 0.1265 + 15POPC HS 1905 3.400 3.901 6.223 2.3108 0.9121 2.5940 + 15POPC O21 1906 3.182 3.917 6.217 0.1134 0.3292 0.1354 + 15POPC C21 1907 3.184 4.026 6.138 -0.2975 0.4305 -0.4869 + 15POPC O22 1908 3.282 4.097 6.118 0.0146 -0.1796 -0.5010 + 15POPC C22 1909 3.057 4.028 6.055 -0.2949 -0.5682 1.0996 + 15POPC H2R 1910 2.968 4.057 6.114 0.2236 1.1436 1.0911 + 15POPC H2S 1911 3.052 3.929 6.005 -2.7237 1.5578 -3.5155 + 15POPC C3 1912 3.317 3.743 6.343 -0.0923 0.5120 -0.4363 + 15POPC HX 1913 3.243 3.732 6.425 0.6525 2.1582 0.5096 + 15POPC HY 1914 3.420 3.736 6.383 -0.4987 1.0246 0.7374 + 15POPC O31 1915 3.297 3.655 6.229 -0.1787 -0.1352 -0.2320 + 15POPC C31 1916 3.174 3.614 6.199 -0.1456 -0.0835 -0.3882 + 15POPC O32 1917 3.073 3.651 6.253 -0.1015 -0.0516 0.4635 + 15POPC C32 1918 3.177 3.535 6.069 0.4817 -0.1202 -0.2733 + 15POPC H2X 1919 3.146 3.430 6.090 -2.2916 0.8998 1.2731 + 15POPC H2Y 1920 3.283 3.524 6.040 0.3847 -3.4284 0.2350 + 15POPC C23 1921 3.060 4.132 5.933 0.2796 -0.0819 0.0256 + 15POPC H3R 1922 3.152 4.116 5.874 -0.2725 0.7552 -1.1075 + 15POPC H3S 1923 3.060 4.239 5.964 3.3114 0.0386 -0.1001 + 15POPC C24 1924 2.947 4.111 5.835 -0.9266 -0.3035 0.5762 + 15POPC H4R 1925 2.856 4.128 5.897 -0.7569 -1.8733 1.3043 + 15POPC H4S 1926 2.951 4.012 5.784 1.8648 0.2723 -0.5005 + 15POPC C25 1927 2.964 4.215 5.714 0.2799 0.2102 -0.3241 + 15POPC H5R 1928 2.943 4.319 5.749 0.5241 -0.1172 0.8191 + 15POPC H5S 1929 2.879 4.186 5.648 -0.9623 0.5509 1.0624 + 15POPC C26 1930 3.102 4.205 5.647 -0.5197 0.6738 0.0895 + 15POPC H6R 1931 3.121 4.097 5.629 -0.0911 0.1111 3.3128 + 15POPC H6S 1932 3.182 4.257 5.704 1.9630 -1.5236 -1.1527 + 15POPC C27 1933 3.092 4.254 5.501 -0.2788 -0.2794 0.3641 + 15POPC H7R 1934 2.994 4.220 5.460 0.3743 1.6281 -3.1422 + 15POPC H7S 1935 3.165 4.197 5.439 1.2978 1.6407 0.3795 + 15POPC C28 1936 3.128 4.401 5.469 -0.7368 -0.5837 0.3908 + 15POPC H8R 1937 3.183 4.418 5.374 -1.4503 2.2598 0.3997 + 15POPC H8S 1938 3.196 4.443 5.546 -1.8675 2.0888 0.0513 + 15POPC C29 1939 3.009 4.501 5.473 -0.4268 -0.1036 -0.2027 + 15POPC H91 1940 2.929 4.455 5.534 1.5172 -3.3000 0.1843 + 15POPC C210 1941 2.985 4.614 5.411 0.3157 0.6214 -0.1572 + 15POPC H101 1942 2.884 4.654 5.432 0.1083 -0.8250 2.0232 + 15POPC C211 1943 3.076 4.687 5.313 -0.0822 -0.1181 -0.6381 + 15POPC H11R 1944 3.181 4.663 5.338 -0.0479 0.7308 0.0915 + 15POPC H11S 1945 3.072 4.796 5.334 2.7125 -0.1929 0.7698 + 15POPC C212 1946 3.041 4.663 5.165 -0.7179 0.2423 -0.0065 + 15POPC H12R 1947 2.932 4.685 5.163 -0.7126 0.2596 -0.1627 + 15POPC H12S 1948 3.049 4.557 5.133 1.9396 0.5481 -0.5744 + 15POPC C213 1949 3.106 4.756 5.060 0.3368 -0.2827 -0.0136 + 15POPC H13R 1950 3.049 4.851 5.060 -1.2517 -1.1972 0.5544 + 15POPC H13S 1951 3.086 4.710 4.960 -0.8061 -1.4365 0.7173 + 15POPC C214 1952 3.265 4.771 5.067 -0.7529 -0.4715 -0.5936 + 15POPC H14R 1953 3.308 4.705 5.145 -2.2389 -1.6158 -0.7033 + 15POPC H14S 1954 3.298 4.875 5.088 -0.9993 -0.1622 -1.6843 + 15POPC C215 1955 3.326 4.731 4.928 0.4833 -0.1736 0.0836 + 15POPC H15R 1956 3.266 4.801 4.867 0.7128 0.8126 0.9616 + 15POPC H15S 1957 3.304 4.630 4.888 -2.0943 -0.6861 2.4540 + 15POPC C216 1958 3.466 4.781 4.919 -0.4306 0.0654 -0.5669 + 15POPC H16R 1959 3.529 4.720 4.987 -1.0784 0.5270 0.4675 + 15POPC H16S 1960 3.466 4.888 4.949 -0.9479 0.2059 -1.0229 + 15POPC C217 1961 3.517 4.770 4.777 -0.6539 -0.2486 0.4923 + 15POPC H17R 1962 3.447 4.826 4.712 0.4425 -0.0258 -0.5222 + 15POPC H17S 1963 3.515 4.661 4.755 -1.8130 -0.7557 2.7440 + 15POPC C218 1964 3.657 4.834 4.777 0.3294 -0.8033 -0.1987 + 15POPC H18R 1965 3.650 4.938 4.816 1.0518 -1.9763 3.5100 + 15POPC H18S 1966 3.693 4.844 4.673 -0.7366 1.5676 -0.4149 + 15POPC H18T 1967 3.732 4.777 4.835 0.0554 -1.7557 -0.7690 + 15POPC C33 1968 3.085 3.590 5.961 -0.5660 0.0512 -0.4257 + 15POPC H3X 1969 3.133 3.680 5.918 0.5470 -1.0959 -1.7086 + 15POPC H3Y 1970 2.978 3.598 5.989 -0.5638 -0.3682 -0.2893 + 15POPC C34 1971 3.084 3.489 5.843 -0.1641 -0.3964 -0.1605 + 15POPC H4X 1972 3.060 3.390 5.888 0.5432 -0.0701 0.9786 + 15POPC H4Y 1973 3.182 3.482 5.793 0.3193 0.0139 0.7172 + 15POPC C35 1974 2.984 3.527 5.737 0.3333 -0.7661 0.1743 + 15POPC H5X 1975 2.975 3.636 5.714 0.3512 -0.9643 -0.8070 + 15POPC H5Y 1976 2.881 3.501 5.771 0.0916 -0.0982 -0.0255 + 15POPC C36 1977 2.995 3.452 5.603 -0.1620 -0.5451 0.4158 + 15POPC H6X 1978 2.901 3.456 5.545 -1.0629 0.3530 1.8649 + 15POPC H6Y 1979 3.004 3.343 5.621 1.8606 -0.1627 2.2890 + 15POPC C37 1980 3.117 3.491 5.517 -0.6696 0.7460 0.1733 + 15POPC H7X 1981 3.203 3.459 5.579 -0.9858 3.5085 2.2953 + 15POPC H7Y 1982 3.127 3.601 5.503 0.8221 0.5343 -0.5401 + 15POPC C38 1983 3.112 3.419 5.377 -0.5346 -0.8008 -0.3213 + 15POPC H8X 1984 3.034 3.472 5.318 0.0601 0.9183 0.3797 + 15POPC H8Y 1985 3.078 3.315 5.398 -0.3526 -0.6465 0.8556 + 15POPC C39 1986 3.245 3.423 5.307 -0.0918 0.4469 -0.1855 + 15POPC H9X 1987 3.322 3.399 5.383 -2.7127 -1.8691 1.9731 + 15POPC H9Y 1988 3.264 3.530 5.284 -2.2966 1.2701 1.4277 + 15POPC C310 1989 3.262 3.335 5.183 -0.1048 -0.0712 0.3066 + 15POPC H10X 1990 3.163 3.337 5.132 0.1787 2.2439 -0.2597 + 15POPC H10Y 1991 3.272 3.227 5.207 3.4470 -0.2506 -1.4009 + 15POPC C311 1992 3.382 3.364 5.088 -0.3386 0.4114 0.3479 + 15POPC H11X 1993 3.348 3.452 5.030 0.5259 0.0556 -0.7349 + 15POPC H11Y 1994 3.409 3.279 5.021 0.0088 0.6242 0.2207 + 15POPC C312 1995 3.514 3.387 5.170 -0.6223 -0.1776 -0.1113 + 15POPC H12X 1996 3.521 3.303 5.242 0.9104 0.1053 0.1035 + 15POPC H12Y 1997 3.511 3.481 5.228 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3.970 -0.2114 -0.0937 -1.0100 + 120TOCL2 CD1022894 1.535 1.535 4.059 -0.7392 0.0661 0.2634 + 120TOCL2 H10X22895 1.449 1.467 4.067 -0.8892 0.4298 2.2213 + 120TOCL2 CD1122896 1.504 1.670 4.122 0.1201 -0.0501 -0.3084 + 120TOCL2 H11X22897 1.419 1.702 4.057 2.4340 1.6856 -2.6530 + 120TOCL2 H11Y22898 1.579 1.750 4.108 1.5561 -1.1186 0.8920 + 120TOCL2 CD1222899 1.471 1.659 4.267 -0.7975 -0.4642 -0.5569 + 120TOCL2 H12X22900 1.379 1.598 4.280 -0.2471 -0.7856 2.6201 + 120TOCL2 H12Y22901 1.458 1.765 4.300 -1.7723 -0.0970 -2.0429 + 120TOCL2 CD1322902 1.573 1.593 4.365 -0.7004 -0.6829 0.7584 + 120TOCL2 H13X22903 1.678 1.622 4.343 -1.3253 1.7909 0.8206 + 120TOCL2 H13Y22904 1.575 1.483 4.347 -1.8797 -0.4859 -0.7319 + 120TOCL2 CD1422905 1.543 1.619 4.509 0.3255 -0.1648 -0.5021 + 120TOCL2 H14X22906 1.441 1.583 4.535 0.6796 0.9429 2.8686 + 120TOCL2 H14Y22907 1.563 1.725 4.536 0.8387 -0.0963 -1.1151 + 120TOCL2 CD1522908 1.626 1.549 4.616 -0.7579 0.5549 -0.6136 + 120TOCL2 H15X22909 1.735 1.564 4.603 -0.3135 1.4514 2.9773 + 120TOCL2 H15Y22910 1.620 1.439 4.604 -1.1234 0.3917 0.8418 + 120TOCL2 CD1622911 1.590 1.609 4.755 -0.4229 -0.1988 0.4713 + 120TOCL2 H16X22912 1.483 1.601 4.781 -1.0665 -0.3653 -1.9794 + 120TOCL2 H16Y22913 1.624 1.714 4.742 -1.3275 -0.2265 -3.4997 + 120TOCL2 CD1722914 1.658 1.537 4.871 -0.0651 -0.3891 -0.6306 + 120TOCL2 H17X22915 1.665 1.614 4.951 -0.6496 -1.5077 0.5254 + 120TOCL2 H17Y22916 1.756 1.510 4.826 0.9657 1.1285 0.5997 + 120TOCL2 CD1822917 1.590 1.422 4.920 -0.5939 0.0024 0.2073 + 120TOCL2 H18X22918 1.502 1.448 4.983 1.2159 1.4976 2.2424 + 120TOCL2 H18Y22919 1.660 1.359 4.978 -1.5526 -0.8364 0.4875 + 120TOCL2 H18Z22920 1.539 1.366 4.839 -0.4943 2.3236 -1.5816 + 121TIP3 OH222921 1.038 2.615 2.033 0.0920 -0.1347 0.0237 + 121TIP3 H122922 1.031 2.522 2.056 0.7006 -0.4738 -1.0830 + 121TIP3 H222923 1.132 2.631 2.028 -0.0131 0.4644 -0.0695 + 122TIP3 OH222924 0.457 2.696 8.235 -0.3901 -1.2366 -0.3780 + 122TIP3 H122925 0.420 2.608 8.235 2.2892 -2.4763 0.2906 + 122TIP3 H222926 0.468 2.718 8.143 -1.3525 -1.4725 -0.5528 + 123TIP3 OH222927 0.730 1.549 7.178 -0.1911 0.1604 0.9890 + 123TIP3 H122928 0.804 1.524 7.233 -0.5781 -1.2391 0.9159 + 123TIP3 H222929 0.656 1.499 7.214 -0.7286 0.2295 0.0078 + 124TIP3 OH222930 6.247 4.459 8.991 -0.6192 0.8889 0.2755 + 124TIP3 H122931 6.165 4.471 9.038 -0.5077 1.4816 0.3351 + 124TIP3 H222932 6.305 4.527 9.026 -0.1290 0.5278 0.1800 + 125TIP3 OH222933 6.251 1.650 7.720 0.1244 0.7409 -0.3530 + 125TIP3 H122934 6.216 1.651 7.809 -0.7612 0.2520 -0.6891 + 125TIP3 H222935 6.313 1.577 7.719 -0.8109 -0.0576 -0.4902 + 126TIP3 OH222936 6.437 5.432 3.116 0.2757 0.0550 0.5148 + 126TIP3 H122937 6.342 5.445 3.120 -0.2371 -2.4149 -0.9773 + 126TIP3 H222938 6.465 5.424 3.207 -1.6469 -2.9091 0.9681 + 127TIP3 OH222939 3.186 1.774 9.236 -0.2243 0.4929 0.1622 + 127TIP3 H122940 3.118 1.709 9.254 -1.2792 1.7589 0.9954 + 127TIP3 H222941 3.264 1.723 9.215 -0.8720 -1.0303 1.2916 + 128TIP3 OH222942 1.485 3.112 7.427 -0.4423 -0.1977 0.1802 + 128TIP3 H122943 1.413 3.174 7.426 -2.3550 -2.2672 -0.6400 + 128TIP3 H222944 1.477 3.067 7.511 0.1652 -0.1664 0.2595 + 129TIP3 OH222945 1.252 0.880 9.027 -0.1973 0.2252 0.2972 + 129TIP3 H122946 1.163 0.845 9.017 -1.1579 2.3773 0.6348 + 129TIP3 H222947 1.296 0.859 8.945 -0.9015 -1.1155 0.2296 + 130TIP3 OH222948 5.684 4.809 7.578 -0.1181 -0.3893 -0.3414 + 130TIP3 H122949 5.732 4.726 7.575 -0.7668 -0.9245 2.1084 + 130TIP3 H222950 5.721 4.856 7.652 -1.4258 0.4134 -0.1624 + 131TIP3 OH222951 5.343 4.968 0.236 -0.9832 -0.1076 -0.2079 + 131TIP3 H122952 5.314 5.047 0.190 -1.3323 0.7633 1.4399 + 131TIP3 H222953 5.328 4.897 0.174 -0.0626 1.1677 -1.9817 + 132TIP3 OH222954 3.855 6.873 7.610 -0.3953 0.5020 -0.6188 + 132TIP3 H122955 3.832 6.794 7.658 -0.3245 0.5710 -0.4679 + 132TIP3 H222956 3.780 6.891 7.554 0.7128 -1.3025 -2.8426 + 133TIP3 OH222957 5.882 6.941 2.702 -0.5118 0.0833 -0.2973 + 133TIP3 H122958 5.889 7.019 2.757 1.9198 0.4057 -0.9780 + 133TIP3 H222959 5.957 6.887 2.726 -0.0839 -0.3378 -2.4119 + 134TIP3 OH222960 0.935 6.720 2.590 -0.3767 -0.2393 0.3336 + 134TIP3 H122961 0.929 6.781 2.516 1.0841 0.0531 0.4383 + 134TIP3 H222962 0.979 6.770 2.659 0.5449 -1.2988 0.5360 + 135TIP3 OH222963 1.380 5.595 1.143 1.1429 -0.5024 -0.4632 + 135TIP3 H122964 1.426 5.677 1.161 1.0339 -0.4324 -0.4997 + 135TIP3 H222965 1.370 5.593 1.048 -0.2165 0.1992 -0.3585 + 136TIP3 OH222966 5.659 7.364 8.313 -0.0260 -0.3483 -0.1887 + 136TIP3 H122967 5.734 7.354 8.371 -1.3826 2.5769 2.3237 + 136TIP3 H222968 5.606 7.286 8.329 0.9839 -0.9651 0.2986 + 137TIP3 OH222969 0.371 2.933 2.182 -0.0799 0.1474 0.0919 + 137TIP3 H122970 0.451 2.894 2.144 0.3683 1.2546 -0.1303 + 137TIP3 H222971 0.346 2.872 2.251 0.7994 -0.3673 -0.0206 + 138TIP3 OH222972 0.738 6.794 0.626 0.4011 -0.1471 -0.1742 + 138TIP3 H122973 0.782 6.793 0.712 -0.6369 -0.0080 0.3726 + 138TIP3 H222974 0.790 6.855 0.574 1.1748 -0.3970 0.2898 + 139TIP3 OH222975 4.729 2.484 6.899 0.8092 0.0505 0.3724 + 139TIP3 H122976 4.808 2.527 6.867 -0.0600 0.6337 -1.0846 + 139TIP3 H222977 4.673 2.475 6.822 1.2327 -4.5926 0.3056 + 140TIP3 OH222978 4.178 6.783 7.816 0.1803 -0.2074 -0.3704 + 140TIP3 H122979 4.254 6.731 7.841 -2.0532 -2.3007 2.7857 + 140TIP3 H222980 4.172 6.851 7.884 -0.1397 0.7205 -1.2907 + 141TIP3 OH222981 5.018 1.661 7.395 -0.8616 -0.2284 -0.3423 + 141TIP3 H122982 5.104 1.656 7.353 -0.0364 -0.2612 1.2719 + 141TIP3 H222983 4.991 1.569 7.404 -1.6306 -0.1783 -1.9081 + 142TIP3 OH222984 1.356 2.937 7.002 -0.4980 0.3947 0.5786 + 142TIP3 H122985 1.410 2.858 7.006 0.6057 1.1648 2.4880 + 142TIP3 H222986 1.299 2.923 6.927 0.4442 -1.7017 0.1643 + 143TIP3 OH222987 4.646 2.945 6.372 -0.1333 -0.2490 -0.3715 + 143TIP3 H122988 4.679 3.027 6.408 0.7655 -0.4229 -0.7542 + 143TIP3 H222989 4.703 2.878 6.409 -0.0659 -0.5687 -1.0359 + 144TIP3 OH222990 0.144 5.423 0.669 -0.0726 0.8762 0.5950 + 144TIP3 H122991 0.146 5.334 0.705 -0.3170 0.3398 -0.6601 + 144TIP3 H222992 0.235 5.451 0.670 -0.0652 0.8518 1.5540 + 145TIP3 OH222993 5.788 3.565 1.254 -0.7662 0.4224 -0.1052 + 145TIP3 H122994 5.846 3.585 1.327 -0.4867 -0.4756 -0.0727 + 145TIP3 H222995 5.838 3.504 1.199 -1.8301 -0.7226 0.1551 + 146TIP3 OH222996 4.311 5.177 2.922 -0.2270 0.1157 -0.4007 + 146TIP3 H122997 4.382 5.166 2.985 0.2362 0.0743 -0.9117 + 146TIP3 H222998 4.260 5.251 2.954 0.4856 0.6225 -0.4116 + 147TIP3 OH222999 7.411 0.554 9.080 0.1864 0.4685 0.2200 + 147TIP3 H123000 7.467 0.502 9.023 0.9519 1.0437 0.4449 + 147TIP3 H223001 7.370 0.618 9.021 0.5524 0.7092 0.2287 + 148TIP3 OH223002 6.724 5.269 8.690 0.3473 -0.1804 0.4044 + 148TIP3 H123003 6.646 5.324 8.699 -0.5819 -0.4729 -3.7988 + 148TIP3 H223004 6.796 5.331 8.685 -0.0387 0.3262 0.9658 + 149TIP3 OH223005 5.690 5.232 9.068 0.0644 0.3451 0.1370 + 149TIP3 H123006 5.601 5.220 9.101 -1.0539 0.3950 -2.5636 + 149TIP3 H223007 5.683 5.309 9.011 2.2265 1.2511 1.0042 + 150TIP3 OH223008 4.012 5.632 2.900 -0.4155 0.0132 -0.4700 + 150TIP3 H123009 3.943 5.666 2.956 0.9574 1.2136 0.5772 + 150TIP3 H223010 4.087 5.690 2.916 0.8811 -1.3039 -1.4478 + 151TIP3 OH223011 6.640 6.448 0.151 -0.0705 0.3743 -0.4664 + 151TIP3 H123012 6.637 6.541 0.174 -0.5882 0.1951 0.1941 + 151TIP3 H223013 6.653 6.403 0.234 -0.6303 -0.1958 -0.6894 + 152TIP3 OH223014 2.601 7.242 8.560 0.2178 -0.0467 0.2768 + 152TIP3 H123015 2.638 7.300 8.627 -2.9527 1.0662 1.2668 + 152TIP3 H223016 2.626 7.154 8.588 0.6606 0.5344 1.8324 + 153TIP3 OH223017 6.457 5.207 2.596 0.5373 -0.3078 -0.1528 + 153TIP3 H123018 6.531 5.267 2.585 0.2189 0.2046 0.4253 + 153TIP3 H223019 6.489 5.142 2.659 0.3782 0.1428 0.4112 + 154TIP3 OH223020 5.822 1.902 9.181 -0.1318 -0.0295 -0.4158 + 154TIP3 H123021 5.732 1.933 9.168 -0.1774 0.4360 0.8719 + 154TIP3 H223022 5.877 1.973 9.149 -0.1668 -0.8603 -2.4946 + 155TIP3 OH223023 3.039 4.598 9.296 0.0023 0.2338 -0.2718 + 155TIP3 H123024 3.091 4.661 9.346 0.9717 -0.7581 -0.0035 + 155TIP3 H223025 3.079 4.514 9.315 -0.0366 -0.2510 -2.2017 + 156TIP3 OH223026 3.950 2.405 6.880 0.0421 0.2717 0.1094 + 156TIP3 H123027 3.902 2.324 6.860 -0.4007 0.1984 1.3456 + 156TIP3 H223028 3.953 2.452 6.797 0.8761 -1.2949 -0.8007 + 157TIP3 OH223029 5.327 0.092 0.766 -0.0040 0.0081 0.1670 + 157TIP3 H123030 5.418 0.091 0.796 0.2771 0.1757 -0.6394 + 157TIP3 H223031 5.331 0.136 0.681 -1.0495 1.2970 0.7492 + 158TIP3 OH223032 1.087 5.219 9.452 0.0107 -0.3854 -0.3071 + 158TIP3 H123033 1.089 5.150 9.519 -0.1298 0.9284 1.1149 + 158TIP3 H223034 1.131 5.293 9.493 0.3124 0.3319 -1.8635 + 159TIP3 OH223035 0.887 5.499 2.258 -0.7089 0.4018 -0.4916 + 159TIP3 H123036 0.843 5.448 2.191 -0.2487 -0.5122 -0.1128 + 159TIP3 H223037 0.819 5.519 2.322 -0.8296 0.0127 -0.4992 + 160TIP3 OH223038 2.371 4.545 8.460 -0.4546 -0.4487 -0.1761 + 160TIP3 H123039 2.347 4.560 8.368 -1.4810 1.1223 0.3126 + 160TIP3 H223040 2.466 4.533 8.457 -0.3593 0.3204 -1.3752 + 161TIP3 OH223041 2.240 1.762 2.113 -0.4111 0.6512 0.5336 + 161TIP3 H123042 2.281 1.676 2.116 -0.1608 0.7837 0.9817 + 161TIP3 H223043 2.154 1.749 2.154 0.1367 0.8823 1.8147 + 162TIP3 OH223044 5.770 2.840 2.080 0.4000 0.0799 0.3717 + 162TIP3 H123045 5.805 2.885 2.156 -1.4760 0.1838 1.2278 + 162TIP3 H223046 5.755 2.909 2.015 -0.8759 0.4862 1.0635 + 163TIP3 OH223047 1.607 2.015 7.420 0.3111 -0.0693 -0.3277 + 163TIP3 H123048 1.621 2.089 7.361 0.8417 0.3372 0.3084 + 163TIP3 H223049 1.529 1.971 7.384 1.2389 -0.4711 -1.9828 + 164TIP3 OH223050 2.729 0.413 10.102 0.1290 -0.5857 -0.3355 + 164TIP3 H123051 2.766 0.337 10.057 -0.5964 -0.8047 -0.5762 + 164TIP3 H223052 2.728 0.482 10.036 0.3560 -0.5028 -0.2523 + 165TIP3 OH223053 4.424 4.625 0.841 0.4796 0.2160 0.1702 + 165TIP3 H123054 4.515 4.637 0.867 0.3334 0.1937 0.7097 + 165TIP3 H223055 4.393 4.550 0.892 -0.6525 1.9472 2.1900 + 166TIP3 OH223056 4.645 4.049 0.254 -0.9119 -0.5220 0.2741 + 166TIP3 H123057 4.604 4.019 0.173 -1.4123 0.7219 0.0464 + 166TIP3 H223058 4.572 4.062 0.315 -0.6767 -0.1328 0.4774 + 167TIP3 OH223059 7.075 5.617 8.029 -0.4773 -0.8722 -0.2373 + 167TIP3 H123060 7.140 5.687 8.021 -0.0892 -0.8414 2.4577 + 167TIP3 H223061 6.991 5.663 8.035 -0.4752 -0.7732 -0.9207 + 168TIP3 OH223062 4.295 6.442 7.744 0.2378 0.6733 -0.0361 + 168TIP3 H123063 4.345 6.517 7.776 1.5580 0.1423 -0.7851 + 168TIP3 H223064 4.251 6.474 7.665 2.3341 0.2033 -1.4797 + 169TIP3 OH223065 4.661 0.196 9.800 0.1455 -0.6042 -0.4616 + 169TIP3 H123066 4.644 0.288 9.782 0.3131 -0.5759 -0.4779 + 169TIP3 H223067 4.624 0.181 9.887 0.1796 -0.5048 -0.4306 + 170TIP3 OH223068 0.075 4.788 3.104 0.6595 0.3751 -0.5539 + 170TIP3 H123069 0.131 4.852 3.059 1.4427 -1.1548 -1.8742 + 170TIP3 H223070 -0.011 4.798 3.063 0.0742 2.2851 1.0234 + 171TIP3 OH223071 5.477 6.330 8.707 -0.8392 0.1699 -0.3916 + 171TIP3 H123072 5.524 6.250 8.731 1.8213 1.5238 -0.6876 + 171TIP3 H223073 5.400 6.299 8.659 -0.5438 -2.2112 0.5319 + 172TIP3 OH223074 1.471 2.618 9.524 -0.0859 0.7508 -0.0519 + 172TIP3 H123075 1.402 2.604 9.459 -0.6286 -0.8696 0.8300 + 172TIP3 H223076 1.534 2.548 9.508 -0.5579 -0.1009 1.5424 + 173TIP3 OH223077 3.647 0.420 8.456 0.2723 0.2391 0.3281 + 173TIP3 H123078 3.684 0.509 8.454 -2.3811 1.4423 0.4562 + 173TIP3 H223079 3.626 0.401 8.365 -2.9258 1.5917 0.6213 + 174TIP3 OH223080 1.037 5.233 1.180 0.7303 0.2433 0.0725 + 174TIP3 H123081 0.964 5.243 1.242 0.3263 1.5750 -0.5808 + 174TIP3 H223082 1.011 5.285 1.104 1.0053 -1.7275 -1.4362 + 175TIP3 OH223083 1.996 5.999 1.310 -0.2133 -0.4897 -0.2104 + 175TIP3 H123084 2.064 6.039 1.365 0.6676 -1.3661 -0.6206 + 175TIP3 H223085 1.922 6.059 1.316 0.8712 0.9260 -0.4061 + 176TIP3 OH223086 5.035 7.526 9.710 -0.2463 -0.6093 0.4700 + 176TIP3 H123087 5.005 7.590 9.775 -2.2391 0.0922 -1.0150 + 176TIP3 H223088 5.038 7.443 9.757 0.7916 0.2828 2.0378 + 177TIP3 OH223089 3.629 4.871 2.347 -0.8653 -0.0146 0.3681 + 177TIP3 H123090 3.634 4.807 2.418 1.7179 -0.5165 -0.1541 + 177TIP3 H223091 3.682 4.945 2.377 1.2785 -0.7086 -1.3742 + 178TIP3 OH223092 7.389 6.521 7.660 0.7190 -0.2724 -0.3901 + 178TIP3 H123093 7.416 6.453 7.722 -0.4632 -2.1247 -1.7734 + 178TIP3 H223094 7.294 6.513 7.656 0.6219 1.0625 -1.0551 + 179TIP3 OH223095 0.315 0.469 1.450 -0.7207 0.7659 -0.4543 + 179TIP3 H123096 0.407 0.492 1.464 -0.3949 0.1297 -1.3757 + 179TIP3 H223097 0.281 0.538 1.393 -0.7757 0.9126 -0.2464 + 180TIP3 OH223098 3.906 7.143 1.135 0.1556 0.1934 -0.2064 + 180TIP3 H123099 3.855 7.202 1.190 0.8771 1.0274 -0.4132 + 180TIP3 H223100 3.946 7.082 1.196 -2.1114 -1.3475 -0.1291 + 181TIP3 OH223101 3.499 6.500 0.756 0.5742 0.7217 -0.1073 + 181TIP3 H123102 3.564 6.562 0.724 -1.3477 0.9157 -4.2667 + 181TIP3 H223103 3.507 6.425 0.698 -1.1800 -0.3672 0.9698 + 182TIP3 OH223104 6.573 0.608 8.711 0.6099 -0.6052 0.0293 + 182TIP3 H123105 6.631 0.534 8.694 0.0559 -1.1110 0.3017 + 182TIP3 H223106 6.571 0.657 8.628 -0.3825 -1.8658 -0.7325 + 183TIP3 OH223107 4.423 2.499 2.723 -0.2684 -0.4092 -0.3558 + 183TIP3 H123108 4.425 2.588 2.759 2.2265 0.1133 -1.5421 + 183TIP3 H223109 4.466 2.445 2.790 -2.7927 -1.0549 0.8858 + 184TIP3 OH223110 3.628 2.849 10.088 0.6111 0.0350 -0.2624 + 184TIP3 H123111 3.673 2.830 10.170 -1.8447 0.2663 1.2548 + 184TIP3 H223112 3.644 2.942 10.073 1.5154 -0.1260 -0.3743 + 185TIP3 OH223113 6.312 2.117 1.831 -0.3258 0.1644 -0.5632 + 185TIP3 H123114 6.351 2.073 1.907 0.1403 -0.8711 -1.3952 + 185TIP3 H223115 6.381 2.174 1.799 -0.3420 0.1959 -0.5427 + 186TIP3 OH223116 4.120 0.993 8.971 0.1001 -0.1061 -0.2324 + 186TIP3 H123117 4.065 0.986 8.894 0.3074 0.9650 -0.5076 + 186TIP3 H223118 4.072 1.051 9.030 0.2339 -0.4036 0.1750 + 187TIP3 OH223119 6.199 4.786 2.087 0.3992 0.2806 0.4642 + 187TIP3 H123120 6.120 4.767 2.138 0.6557 1.5028 1.3574 + 187TIP3 H223121 6.176 4.863 2.035 1.0641 0.7774 0.8936 + 188TIP3 OH223122 0.116 3.801 10.032 0.1114 0.1969 -0.3095 + 188TIP3 H123123 0.152 3.890 10.038 -0.8554 0.5257 1.0401 + 188TIP3 H223124 0.155 3.755 10.106 -0.6257 -0.0440 -0.0696 + 189TIP3 OH223125 1.428 2.225 7.596 0.3291 -0.2575 -0.1493 + 189TIP3 H123126 1.448 2.142 7.553 -1.5805 -0.9728 0.2563 + 189TIP3 H223127 1.362 2.266 7.540 0.6419 0.6027 0.0971 + 190TIP3 OH223128 1.349 0.367 0.684 0.1320 0.1844 -0.0403 + 190TIP3 H123129 1.418 0.417 0.639 0.5536 0.9180 1.3694 + 190TIP3 H223130 1.302 0.323 0.613 0.5144 1.6139 -1.2347 + 191TIP3 OH223131 3.047 7.198 8.696 0.5870 0.1687 -0.1665 + 191TIP3 H123132 3.091 7.280 8.717 2.1058 -0.5275 -0.5012 + 191TIP3 H223133 3.118 7.136 8.680 -0.5269 -1.0968 -0.3890 + 192TIP3 OH223134 5.162 1.549 3.125 0.6340 0.2577 -0.0624 + 192TIP3 H123135 5.112 1.523 3.203 -0.8244 1.0580 -0.6859 + 192TIP3 H223136 5.104 1.527 3.052 0.2824 3.0327 -0.7266 + 193TIP3 OH223137 4.561 1.526 9.652 -0.0204 0.6659 0.1223 + 193TIP3 H123138 4.541 1.438 9.684 -0.0270 -0.1832 -2.0890 + 193TIP3 H223139 4.487 1.580 9.680 -0.6672 -0.3259 0.3458 + 194TIP3 OH223140 5.781 1.853 3.340 0.2525 0.0026 0.5662 + 194TIP3 H123141 5.794 1.928 3.281 1.8651 -0.6521 0.0448 + 194TIP3 H223142 5.689 1.860 3.366 -0.1372 1.1284 -0.9068 + 195TIP3 OH223143 1.003 1.932 0.054 0.3462 -0.0597 0.4863 + 195TIP3 H123144 0.935 1.979 0.102 1.3242 0.2643 1.5902 + 195TIP3 H223145 1.067 1.906 0.120 0.6398 -1.5600 -0.3353 + 196TIP3 OH223146 0.086 5.195 2.710 -0.5254 0.1358 0.6434 + 196TIP3 H123147 0.165 5.232 2.749 0.5613 -2.5267 1.2088 + 196TIP3 H223148 0.106 5.192 2.616 0.6594 -1.6284 0.8887 + 197TIP3 OH223149 5.166 5.642 8.183 0.6081 -0.4134 0.1019 + 197TIP3 H123150 5.235 5.576 8.180 0.2377 -0.9394 2.0371 + 197TIP3 H223151 5.111 5.616 8.257 0.0847 1.7053 0.5109 + 198TIP3 OH223152 0.006 4.585 1.729 0.6940 -0.2329 -0.4295 + 198TIP3 H123153 0.025 4.622 1.643 -2.7584 -2.0508 -2.1937 + 198TIP3 H223154 -0.070 4.632 1.760 0.7210 -0.9100 0.7406 + 199TIP3 OH223155 6.157 2.810 8.897 -0.1006 -0.1037 0.0701 + 199TIP3 H123156 6.130 2.809 8.805 1.4451 -1.9677 -0.4450 + 199TIP3 H223157 6.083 2.848 8.944 -1.2151 0.2214 -1.8610 + 200TIP3 OH223158 1.338 6.802 0.371 -0.5396 -0.1418 -0.0745 + 200TIP3 H123159 1.259 6.754 0.395 -0.2468 0.2324 1.8496 + 200TIP3 H223160 1.361 6.852 0.450 -0.2555 2.3976 -1.6335 + 201TIP3 OH223161 2.755 6.697 9.398 0.1101 -0.3763 0.1109 + 201TIP3 H123162 2.691 6.640 9.355 -0.4568 1.0504 -1.0252 + 201TIP3 H223163 2.701 6.753 9.454 0.0398 2.0926 -2.2376 + 202TIP3 OH223164 1.358 3.339 2.537 -0.6723 -0.3328 -0.0206 + 202TIP3 H123165 1.388 3.283 2.608 0.7375 -0.0664 -0.3841 + 202TIP3 H223166 1.303 3.404 2.580 0.6778 0.2183 0.9400 + 203TIP3 OH223167 1.168 3.567 2.855 0.0241 0.3800 -0.1337 + 203TIP3 H123168 1.149 3.474 2.842 -1.5532 0.5999 0.4238 + 203TIP3 H223169 1.169 3.578 2.950 -0.5122 1.0656 -0.2030 + 204TIP3 OH223170 0.390 3.378 0.187 -0.0621 -0.0937 0.2027 + 204TIP3 H123171 0.440 3.345 0.262 -0.2847 -0.1219 0.3414 + 204TIP3 H223172 0.450 3.437 0.142 0.6634 -1.4106 -0.6076 + 205TIP3 OH223173 3.137 5.974 1.364 -0.3452 0.6314 -0.4062 + 205TIP3 H123174 3.105 5.889 1.394 -2.5316 2.0222 1.5962 + 205TIP3 H223175 3.232 5.964 1.359 -0.1444 -0.9890 3.2857 + 206TIP3 OH223176 5.525 0.765 2.845 -0.1523 0.1023 -0.5931 + 206TIP3 H123177 5.476 0.834 2.889 -2.5805 -1.9725 0.1688 + 206TIP3 H223178 5.597 0.745 2.905 -1.7214 -0.6621 1.1328 + 207TIP3 OH223179 0.548 1.653 1.135 0.1783 -1.0811 -0.0878 + 207TIP3 H123180 0.557 1.743 1.166 -1.8126 -0.7072 -0.4508 + 207TIP3 H223181 0.460 1.649 1.098 -0.3416 -3.5512 1.1891 + 208TIP3 OH223182 2.600 5.249 9.056 0.2649 0.1627 -0.3663 + 208TIP3 H123183 2.691 5.277 9.062 -0.4012 2.0942 2.0830 + 208TIP3 H223184 2.559 5.280 9.136 -2.8138 0.2334 -1.8031 + 209TIP3 OH223185 0.404 0.714 0.930 0.3612 -0.0731 -0.1110 + 209TIP3 H123186 0.454 0.692 1.008 -0.5813 -3.2023 -0.2707 + 209TIP3 H223187 0.436 0.655 0.862 -0.7326 0.6755 -1.3370 + 210TIP3 OH223188 6.585 5.979 8.332 0.2331 -0.1636 -0.7348 + 210TIP3 H123189 6.545 6.066 8.339 1.0615 0.2422 -0.9213 + 210TIP3 H223190 6.529 5.931 8.271 -1.6146 -0.5743 1.1631 + 211TIP3 OH223191 4.883 3.343 1.445 -0.0515 -0.0234 0.0963 + 211TIP3 H123192 4.800 3.296 1.442 -0.1737 0.1138 1.1070 + 211TIP3 H223193 4.863 3.429 1.406 -1.1375 1.0797 2.8526 + 212TIP3 OH223194 6.473 2.054 8.774 -0.1761 -0.1583 0.4289 + 212TIP3 H123195 6.465 2.061 8.679 -0.6899 -0.9954 0.4024 + 212TIP3 H223196 6.385 2.032 8.804 -0.0828 0.3816 1.1338 + 213TIP3 OH223197 0.914 6.235 0.542 0.2210 -0.4974 -0.5151 + 213TIP3 H123198 0.820 6.243 0.557 0.3634 1.9260 -0.5834 + 213TIP3 H223199 0.954 6.273 0.621 1.1945 -2.3411 -0.0655 + 214TIP3 OH223200 3.251 3.773 9.458 0.0849 -0.0137 -0.4322 + 214TIP3 H123201 3.173 3.827 9.445 0.2829 0.6958 1.0855 + 214TIP3 H223202 3.236 3.695 9.405 -1.3748 0.3889 -0.6441 + 215TIP3 OH223203 4.501 3.371 7.482 0.0915 -0.0574 -0.3107 + 215TIP3 H123204 4.456 3.293 7.449 -0.3397 0.7504 -1.6724 + 215TIP3 H223205 4.575 3.384 7.423 1.1201 -0.3242 0.8572 + 216TIP3 OH223206 5.318 2.734 9.546 -0.2184 -0.0059 -0.4850 + 216TIP3 H123207 5.320 2.779 9.461 0.7322 -0.6960 -0.8417 + 216TIP3 H223208 5.241 2.677 9.540 -0.0648 -0.1693 -0.9392 + 217TIP3 OH223209 1.279 1.469 1.574 0.4931 -0.0521 -0.0680 + 217TIP3 H123210 1.256 1.401 1.638 -2.1931 -0.2081 -1.0563 + 217TIP3 H223211 1.307 1.543 1.626 1.9625 -1.3677 1.1060 + 218TIP3 OH223212 5.354 4.002 8.332 0.6124 0.3625 -0.9410 + 218TIP3 H123213 5.283 4.063 8.354 -1.4539 -2.4387 0.8771 + 218TIP3 H223214 5.363 4.010 8.237 -3.0897 0.0675 -1.4783 + 219TIP3 OH223215 6.636 2.200 0.073 -0.4548 0.2108 0.4016 + 219TIP3 H123216 6.606 2.244 -0.006 -0.5068 -1.3509 -0.5000 + 219TIP3 H223217 6.579 2.123 0.081 1.4109 -1.2552 0.2771 + 220TIP3 OH223218 0.324 4.187 7.171 -0.6865 0.4737 0.1029 + 220TIP3 H123219 0.253 4.137 7.209 -0.0054 0.0597 0.8630 + 220TIP3 H223220 0.378 4.122 7.126 0.5834 0.3831 1.6824 + 221TIP3 OH223221 0.062 6.668 8.189 -0.2647 0.4940 -0.0375 + 221TIP3 H123222 0.070 6.703 8.278 -0.9255 1.6628 -0.4212 + 221TIP3 H223223 0.124 6.719 8.137 2.0698 -1.8943 0.1552 + 222TIP3 OH223224 1.714 0.349 1.369 -0.0468 0.4925 0.2299 + 222TIP3 H123225 1.648 0.285 1.397 0.4256 -0.0800 0.0662 + 222TIP3 H223226 1.666 0.430 1.358 -0.9068 -0.1431 -0.8333 + 223TIP3 OH223227 4.299 4.043 2.016 -0.7541 -0.1723 -0.4668 + 223TIP3 H123228 4.214 4.083 2.034 -0.6034 -0.1618 0.2399 + 223TIP3 H223229 4.278 3.955 1.984 -1.0084 -0.9151 1.5736 + 224TIP3 OH223230 6.021 4.968 0.607 -0.9156 -0.3317 -0.5905 + 224TIP3 H123231 6.093 4.915 0.642 -1.6037 0.2551 1.9288 + 224TIP3 H223232 5.983 4.914 0.538 -0.4199 -2.3238 0.6134 + 225TIP3 OH223233 0.847 3.670 0.720 -0.1292 0.5990 0.4303 + 225TIP3 H123234 0.852 3.634 0.809 -1.6350 0.6020 0.5442 + 225TIP3 H223235 0.900 3.750 0.724 -0.9117 1.0924 1.6042 + 226TIP3 OH223236 3.560 1.932 2.541 -0.0119 -0.2227 0.2345 + 226TIP3 H123237 3.610 2.013 2.528 -0.9154 0.2977 -0.0355 + 226TIP3 H223238 3.561 1.919 2.636 -2.4811 1.8303 0.6353 + 227TIP3 OH223239 1.126 2.249 8.862 0.4318 -0.0059 0.1064 + 227TIP3 H123240 1.115 2.241 8.957 0.1522 0.5940 0.1322 + 227TIP3 H223241 1.188 2.321 8.852 1.0284 -0.5462 -0.1529 + 228TIP3 OH223242 6.601 5.955 7.862 0.0967 -0.6481 -0.0498 + 228TIP3 H123243 6.554 5.952 7.945 1.1125 -1.8150 0.5135 + 228TIP3 H223244 6.555 6.022 7.811 -0.6509 -0.0347 1.3711 + 229TIP3 OH223245 6.610 7.440 0.618 0.5438 -0.3643 -0.4041 + 229TIP3 H123246 6.524 7.415 0.652 1.2395 -0.6348 1.2190 + 229TIP3 H223247 6.672 7.396 0.675 1.7792 0.9710 -0.6689 + 230TIP3 OH223248 1.610 2.412 7.471 -0.2489 1.0005 -0.5846 + 230TIP3 H123249 1.525 2.394 7.510 -0.1820 0.2618 -0.7556 + 230TIP3 H223250 1.604 2.373 7.383 0.0089 1.5901 -0.8650 + 231TIP3 OH223251 3.690 6.396 7.840 0.0296 0.8585 -0.1474 + 231TIP3 H123252 3.644 6.318 7.810 -0.1026 1.0434 -0.4295 + 231TIP3 H223253 3.779 6.386 7.806 0.4348 0.1193 1.0590 + 232TIP3 OH223254 3.620 7.245 7.293 0.6428 -0.1661 0.1217 + 232TIP3 H123255 3.602 7.336 7.315 2.2260 -0.0742 1.2349 + 232TIP3 H223256 3.551 7.220 7.231 -0.5341 1.3968 0.7595 + 233TIP3 OH223257 5.172 4.896 2.621 0.7475 0.4681 -0.3548 + 233TIP3 H123258 5.267 4.903 2.622 0.7139 1.0477 -0.7936 + 233TIP3 H223259 5.154 4.805 2.646 1.3882 0.5183 0.3151 + 234TIP3 OH223260 4.178 4.618 1.418 -0.2141 -0.2663 -0.3405 + 234TIP3 H123261 4.183 4.599 1.324 -0.4254 1.4980 -0.7409 + 234TIP3 H223262 4.121 4.694 1.424 1.1686 0.7308 1.0424 + 235TIP3 OH223263 6.693 3.044 7.989 0.0681 0.3892 0.1218 + 235TIP3 H123264 6.755 3.103 7.947 -0.4979 0.0721 -1.2174 + 235TIP3 H223265 6.718 2.957 7.958 -0.9999 0.2527 -0.4161 + 236TIP3 OH223266 6.891 3.138 8.531 -0.2462 -0.0199 0.1410 + 236TIP3 H123267 6.858 3.157 8.619 0.1536 -0.1312 0.3192 + 236TIP3 H223268 6.899 3.043 8.528 3.3398 0.0749 1.3825 + 237TIP3 OH223269 5.253 7.453 8.718 -0.0907 0.5158 -0.4426 + 237TIP3 H123270 5.323 7.399 8.755 -1.0181 0.4725 1.3789 + 237TIP3 H223271 5.213 7.495 8.794 -1.6807 0.9865 -1.5000 + 238TIP3 OH223272 2.489 5.940 9.158 -0.0618 0.3267 -0.1164 + 238TIP3 H123273 2.530 5.897 9.233 -1.3861 -0.5776 0.1352 + 238TIP3 H223274 2.460 5.868 9.102 0.9172 0.9895 -1.5397 + 239TIP3 OH223275 3.246 0.543 1.706 0.8413 -0.4964 -0.2484 + 239TIP3 H123276 3.271 0.602 1.777 2.1396 0.3368 -1.3700 + 239TIP3 H223277 3.161 0.507 1.734 0.0834 1.7622 0.5389 + 240TIP3 OH223278 3.811 1.017 10.094 -0.0290 0.5161 0.0287 + 240TIP3 H123279 3.755 1.087 10.128 -0.6800 0.7355 -1.4076 + 240TIP3 H223280 3.751 0.945 10.076 0.3487 0.2712 -0.2712 + 241TIP3 OH223281 4.201 0.087 7.138 0.0736 0.0224 0.4011 + 241TIP3 H123282 4.115 0.068 7.102 -0.0899 0.7263 0.4121 + 241TIP3 H223283 4.262 0.043 7.079 -0.2439 0.4069 -0.2220 + 242TIP3 OH223284 3.772 6.513 2.405 -0.1625 0.0249 -0.1080 + 242TIP3 H123285 3.811 6.426 2.402 0.9262 0.5012 -0.4116 + 242TIP3 H223286 3.786 6.548 2.317 -0.3486 0.6067 0.0884 + 243TIP3 OH223287 3.364 0.837 0.409 -0.3237 -0.0843 -0.6968 + 243TIP3 H123288 3.269 0.828 0.410 -0.2517 -1.4708 1.5566 + 243TIP3 H223289 3.395 0.754 0.371 -0.0183 -0.4504 0.3129 + 244TIP3 OH223290 5.220 2.309 1.655 -1.1351 0.0804 -0.2290 + 244TIP3 H123291 5.140 2.344 1.695 -1.3749 -2.1539 1.4021 + 244TIP3 H223292 5.289 2.328 1.719 -1.2314 -2.0840 0.5785 + 245TIP3 OH223293 6.221 4.332 3.289 0.4511 0.3437 -0.3898 + 245TIP3 H123294 6.240 4.241 3.265 1.2097 0.9012 -2.0219 + 245TIP3 H223295 6.126 4.333 3.300 0.6536 -1.2729 2.6413 + 246TIP3 OH223296 6.820 1.661 8.380 -0.1201 -0.3290 0.0631 + 246TIP3 H123297 6.844 1.751 8.399 0.6348 -0.6130 0.5337 + 246TIP3 H223298 6.888 1.630 8.320 -1.1188 -0.1924 -1.1783 + 247TIP3 OH223299 0.482 1.073 8.127 -0.2061 -0.3800 -0.7383 + 247TIP3 H123300 0.440 1.100 8.046 0.4717 0.6174 -0.7891 + 247TIP3 H223301 0.564 1.032 8.099 -0.4925 -1.0534 -0.5966 + 248TIP3 OH223302 2.513 3.082 1.153 -0.7526 -0.9177 0.0544 + 248TIP3 H123303 2.497 3.176 1.159 2.2703 0.0392 -3.6087 + 248TIP3 H223304 2.475 3.057 1.069 1.3365 -2.2093 -0.5591 + 249TIP3 OH223305 0.581 6.154 9.230 -0.3303 0.6383 0.0400 + 249TIP3 H123306 0.663 6.195 9.259 0.3567 -0.8241 0.2869 + 249TIP3 H223307 0.609 6.071 9.191 -1.6505 0.4544 -0.5487 + 250TIP3 OH223308 3.793 7.213 8.631 -0.5645 0.3396 -0.2627 + 250TIP3 H123309 3.781 7.134 8.579 -1.7257 -1.0288 1.9170 + 250TIP3 H223310 3.777 7.185 8.721 -2.0689 3.2546 0.5142 + 251TIP3 OH223311 2.101 3.801 7.497 -0.6321 -0.1371 0.3256 + 251TIP3 H123312 2.020 3.767 7.459 -0.6470 0.0637 0.1791 + 251TIP3 H223313 2.073 3.876 7.550 -0.2657 1.6316 -1.8286 + 252TIP3 OH223314 5.679 4.849 9.608 0.8531 -0.5096 -0.8051 + 252TIP3 H123315 5.619 4.916 9.575 -0.8817 -2.1615 -1.1761 + 252TIP3 H223316 5.766 4.879 9.582 -0.0267 0.6983 -2.5205 + 253TIP3 OH223317 6.040 5.043 8.917 0.0769 -0.0589 -0.4388 + 253TIP3 H123318 6.022 4.952 8.893 3.2559 -0.6841 -0.8596 + 253TIP3 H223319 6.017 5.048 9.010 0.2594 -1.4217 -0.3036 + 254TIP3 OH223320 1.680 4.487 8.827 -0.3174 -0.1911 0.2381 + 254TIP3 H123321 1.770 4.456 8.822 -1.2243 -3.3148 0.9532 + 254TIP3 H223322 1.657 4.509 8.737 1.4958 1.9712 0.2270 + 255TIP3 OH223323 5.170 6.350 8.792 0.5868 0.5562 -0.2768 + 255TIP3 H123324 5.213 6.287 8.734 -0.7932 -0.3120 -0.4232 + 255TIP3 H223325 5.091 6.375 8.744 -1.8252 -1.8977 2.0291 + 256TIP3 OH223326 4.250 3.490 7.504 0.1517 -0.3362 -0.0495 + 256TIP3 H123327 4.265 3.584 7.516 0.4526 0.0394 -2.7725 + 256TIP3 H223328 4.337 3.452 7.493 -0.0137 -0.8469 0.3233 + 257TIP3 OH223329 4.163 6.378 2.261 0.3168 0.1816 -0.4762 + 257TIP3 H123330 4.188 6.470 2.267 2.0390 -0.2952 -0.0683 + 257TIP3 H223331 4.101 6.376 2.187 -0.5934 1.8108 0.1756 + 258TIP3 OH223332 5.595 2.402 7.564 -0.0022 0.1047 0.2731 + 258TIP3 H123333 5.606 2.353 7.483 -1.1352 0.6341 -0.2308 + 258TIP3 H223334 5.683 2.406 7.602 0.4495 -0.6168 -0.6522 + 259TIP3 OH223335 6.211 1.616 2.891 -0.6656 -0.5183 0.3994 + 259TIP3 H123336 6.221 1.548 2.825 3.5314 -0.4064 0.6188 + 259TIP3 H223337 6.265 1.688 2.858 -0.2243 0.3865 2.9090 + 260TIP3 OH223338 2.263 3.186 0.435 -0.3475 0.7107 -0.6576 + 260TIP3 H123339 2.288 3.152 0.349 -0.6694 0.7449 -0.7656 + 260TIP3 H223340 2.210 3.117 0.474 0.1722 0.5083 -0.3000 + 261TIP3 OH223341 7.233 5.484 2.557 0.0531 -0.2814 -0.1585 + 261TIP3 H123342 7.174 5.547 2.516 0.7149 -0.4196 -1.3498 + 261TIP3 H223343 7.233 5.509 2.650 -0.9112 0.4752 -0.3391 + 262TIP3 OH223344 4.706 0.141 0.682 -0.0213 -0.8995 -0.6542 + 262TIP3 H123345 4.700 0.196 0.760 -0.1147 -1.0244 -0.5711 + 262TIP3 H223346 4.620 0.150 0.640 -0.1400 -1.2155 -0.4797 + 263TIP3 OH223347 6.642 1.135 7.718 0.0723 -0.4454 0.2226 + 263TIP3 H123348 6.680 1.056 7.756 1.0195 0.1061 0.4408 + 263TIP3 H223349 6.585 1.170 7.787 0.3224 -0.4715 0.4440 + 264TIP3 OH223350 1.769 7.052 2.170 -0.4827 -0.5272 0.0334 + 264TIP3 H123351 1.690 7.007 2.141 -1.1536 0.4265 0.3417 + 264TIP3 H223352 1.745 7.095 2.252 0.1121 0.4146 -0.2596 + 265TIP3 OH223353 6.148 2.185 0.859 0.3996 -0.1866 0.1494 + 265TIP3 H123354 6.151 2.222 0.948 1.2399 2.5910 -0.9186 + 265TIP3 H223355 6.239 2.186 0.830 -0.1093 1.2656 -1.5463 + 266TIP3 OH223356 6.482 4.042 1.986 -0.1328 -0.6087 0.1920 + 266TIP3 H123357 6.533 4.000 1.917 0.4933 -1.2105 0.9998 + 266TIP3 H223358 6.494 4.136 1.971 1.3412 -0.7427 0.4457 + 267TIP3 OH223359 4.309 1.113 0.370 0.5402 0.4307 0.2085 + 267TIP3 H123360 4.388 1.082 0.414 -0.8973 -2.3383 1.0985 + 267TIP3 H223361 4.238 1.094 0.432 -1.1253 0.0104 -1.7084 + 268TIP3 OH223362 0.802 5.361 8.486 0.2486 0.6871 -0.2309 + 268TIP3 H123363 0.837 5.450 8.483 0.7528 0.5076 0.1951 + 268TIP3 H223364 0.748 5.360 8.566 -1.2314 1.1332 -1.1778 + 269TIP3 OH223365 2.337 0.642 2.580 -0.6187 0.1513 0.2797 + 269TIP3 H123366 2.336 0.672 2.671 -1.4762 -0.8897 0.6323 + 269TIP3 H223367 2.267 0.693 2.538 -0.1860 0.6725 0.1702 + 270TIP3 OH223368 1.763 1.471 2.755 0.4502 0.0960 -0.3525 + 270TIP3 H123369 1.706 1.394 2.763 0.3293 0.1063 -1.0247 + 270TIP3 H223370 1.801 1.482 2.842 -0.7523 0.2223 0.1813 + 271TIP3 OH223371 6.656 4.153 1.751 0.0118 -0.1393 -0.1152 + 271TIP3 H123372 6.611 4.192 1.826 -0.7228 0.2954 -0.7744 + 271TIP3 H223373 6.652 4.220 1.683 -1.7385 -1.5242 -1.4565 + 272TIP3 OH223374 6.700 1.822 0.052 0.1361 0.4459 0.5244 + 272TIP3 H123375 6.685 1.730 0.028 0.7379 0.0334 1.6679 + 272TIP3 H223376 6.705 1.821 0.147 0.8919 1.5573 0.5090 + 273TIP3 OH223377 5.024 6.737 2.826 -0.1952 0.4017 -0.7693 + 273TIP3 H123378 5.009 6.675 2.897 -2.0702 0.6435 -0.9022 + 273TIP3 H223379 5.118 6.755 2.829 -0.2390 0.5144 1.7242 + 274TIP3 OH223380 2.362 1.434 8.389 -0.4371 0.2641 0.3831 + 274TIP3 H123381 2.320 1.363 8.341 -2.0535 0.6684 1.1226 + 274TIP3 H223382 2.382 1.500 8.322 -1.3081 0.2112 0.0664 + 275TIP3 OH223383 4.180 1.527 2.447 0.1558 -0.6399 0.3930 + 275TIP3 H123384 4.143 1.445 2.478 -0.1294 -0.2823 1.0238 + 275TIP3 H223385 4.144 1.594 2.505 -0.2762 0.0452 -0.6269 + 276TIP3 OH223386 7.304 4.872 7.133 -0.0910 0.1431 0.2370 + 276TIP3 H123387 7.280 4.899 7.044 1.2941 -1.0446 -0.5460 + 276TIP3 H223388 7.235 4.908 7.188 -2.5762 -1.4166 -1.6231 + 277TIP3 OH223389 5.456 6.638 10.055 -0.3649 0.0714 -0.4072 + 277TIP3 H123390 5.511 6.621 10.132 -2.7401 0.1341 1.4209 + 277TIP3 H223391 5.406 6.557 10.044 -0.9919 0.5437 -1.0916 + 278TIP3 OH223392 3.560 3.046 1.009 0.0936 -0.1218 -0.1131 + 278TIP3 H123393 3.489 3.098 1.046 -1.3326 -2.5389 0.8072 + 278TIP3 H223394 3.553 3.060 0.914 1.2981 3.0801 0.1437 + 279TIP3 OH223395 2.884 3.815 1.939 -0.5724 0.5226 0.1760 + 279TIP3 H123396 2.944 3.778 2.004 -1.3222 0.6821 0.9698 + 279TIP3 H223397 2.919 3.785 1.855 1.2214 1.4454 0.5364 + 280TIP3 OH223398 5.801 3.897 2.540 -0.2365 0.3771 -0.1408 + 280TIP3 H123399 5.846 3.934 2.616 0.3774 -1.5470 0.4760 + 280TIP3 H223400 5.716 3.868 2.574 0.6178 -1.8826 0.2479 + 281TIP3 OH223401 1.309 4.915 1.562 -0.3546 -0.3096 -0.0701 + 281TIP3 H123402 1.317 4.821 1.582 -4.3132 -1.4963 -2.8543 + 281TIP3 H223403 1.266 4.917 1.477 -0.5843 4.1217 -0.0347 + 282TIP3 OH223404 5.762 1.203 10.027 -0.1759 -0.0325 -0.5166 + 282TIP3 H123405 5.796 1.167 10.109 -1.1952 -0.1360 -0.1325 + 282TIP3 H223406 5.819 1.166 9.959 0.1050 -0.6690 0.0576 + 283TIP3 OH223407 5.024 4.592 1.611 -0.6391 0.4036 0.6359 + 283TIP3 H123408 5.049 4.617 1.700 -0.2855 1.4541 0.2553 + 283TIP3 H223409 5.094 4.534 1.581 -0.5645 0.3567 0.9040 + 284TIP3 OH223410 0.866 1.585 2.390 -0.0487 -0.0028 -0.1856 + 284TIP3 H123411 0.805 1.604 2.319 0.5265 -1.9897 -1.2640 + 284TIP3 H223412 0.813 1.591 2.469 -0.9095 1.3313 -0.8227 + 285TIP3 OH223413 7.335 4.926 2.362 0.2178 -0.4190 0.2053 + 285TIP3 H123414 7.390 4.917 2.439 0.0806 1.2295 0.5181 + 285TIP3 H223415 7.271 4.993 2.385 -0.3581 -0.4978 -1.0476 + 286TIP3 OH223416 2.494 1.723 1.900 0.2345 0.5637 0.0589 + 286TIP3 H123417 2.406 1.758 1.887 -0.0653 -0.1768 0.0746 + 286TIP3 H223418 2.483 1.654 1.966 0.9215 0.8723 0.5138 + 287TIP3 OH223419 4.026 5.458 0.055 0.3082 -0.3556 -0.5998 + 287TIP3 H123420 3.938 5.494 0.066 -0.2575 -1.5901 -0.9015 + 287TIP3 H223421 4.032 5.386 0.118 1.3566 0.1221 -0.1164 + 288TIP3 OH223422 5.420 2.252 6.964 0.4994 0.1273 0.1185 + 288TIP3 H123423 5.352 2.320 6.963 0.1234 -0.1872 1.6652 + 288TIP3 H223424 5.417 2.215 6.876 -0.1576 1.2694 -0.3660 + 289TIP3 OH223425 4.798 4.702 8.327 -0.3982 0.7211 0.2827 + 289TIP3 H123426 4.823 4.624 8.276 -2.2374 0.2736 -0.0016 + 289TIP3 H223427 4.798 4.773 8.263 1.6737 1.0902 0.6197 + 290TIP3 OH223428 7.323 4.065 2.922 0.2549 -0.5291 0.9281 + 290TIP3 H123429 7.357 4.050 2.834 2.2512 -1.4260 1.7953 + 290TIP3 H223430 7.242 4.014 2.925 -1.2072 1.4562 -1.1033 + 291TIP3 OH223431 3.137 4.182 2.869 0.0864 -0.3920 0.4158 + 291TIP3 H123432 3.198 4.225 2.929 0.4208 0.1227 -0.2757 + 291TIP3 H223433 3.192 4.123 2.818 0.1126 0.4378 -0.5506 + 292TIP3 OH223434 6.094 2.636 7.428 -0.0151 -0.2322 -0.2935 + 292TIP3 H123435 6.037 2.566 7.397 -0.0423 -0.9546 1.2736 + 292TIP3 H223436 6.054 2.716 7.394 -0.4568 -0.9065 -1.4081 + 293TIP3 OH223437 4.796 5.102 2.835 -0.2084 -0.4043 -0.4237 + 293TIP3 H123438 4.725 5.138 2.783 0.3300 -1.4552 -1.9492 + 293TIP3 H223439 4.753 5.063 2.911 -0.9869 1.3398 0.0843 + 294TIP3 OH223440 2.572 7.505 2.936 -0.7823 0.2433 -0.0978 + 294TIP3 H123441 2.512 7.454 2.882 -0.8838 -1.4712 1.5386 + 294TIP3 H223442 2.613 7.567 2.875 -0.9536 -1.5169 -2.0982 + 295TIP3 OH223443 6.950 0.394 8.787 -0.4613 -0.8674 -0.1168 + 295TIP3 H123444 6.868 0.384 8.738 0.5239 -0.7837 -1.8853 + 295TIP3 H223445 6.945 0.329 8.857 -1.4267 -1.8796 -1.0857 + 296TIP3 OH223446 5.817 0.362 0.896 -0.6882 -0.1194 0.0282 + 296TIP3 H123447 5.902 0.319 0.886 -0.7588 -0.1196 -0.6202 + 296TIP3 H223448 5.822 0.438 0.838 -0.9253 0.1990 0.4194 + 297TIP3 OH223449 4.397 6.996 0.722 0.9338 0.1731 -0.2178 + 297TIP3 H123450 4.330 6.955 0.777 1.0678 1.3074 0.8314 + 297TIP3 H223451 4.352 7.015 0.640 0.6072 -1.1570 -0.3627 + 298TIP3 OH223452 4.867 1.945 9.056 0.3223 0.2100 -0.6349 + 298TIP3 H123453 4.886 1.932 9.149 -0.4289 -2.5098 -0.7575 + 298TIP3 H223454 4.781 1.906 9.044 -0.2900 1.9195 -2.2209 + 299TIP3 OH223455 4.681 0.663 0.649 -0.5172 -0.3091 -0.0562 + 299TIP3 H123456 4.730 0.743 0.670 0.8982 -1.2399 0.3660 + 299TIP3 H223457 4.621 0.688 0.579 2.2655 0.3658 -2.3687 + 300TIP3 OH223458 4.420 2.938 6.842 0.2556 -0.1037 -0.7005 + 300TIP3 H123459 4.475 2.900 6.774 0.1568 -0.7138 -0.4478 + 300TIP3 H223460 4.429 3.033 6.831 -0.2458 -0.1837 -1.9564 + 301TIP3 OH223461 1.169 6.892 8.652 -0.1351 -0.2643 0.0182 + 301TIP3 H123462 1.082 6.854 8.646 0.1871 -1.1924 1.0203 + 301TIP3 H223463 1.156 6.975 8.698 -0.4450 -0.5340 0.4132 + 302TIP3 OH223464 0.534 3.278 6.911 -0.2309 -0.3281 -0.1461 + 302TIP3 H123465 0.504 3.357 6.956 1.6444 0.4288 -0.1240 + 302TIP3 H223466 0.455 3.243 6.869 -0.8101 2.7810 -2.0284 + 303TIP3 OH223467 7.273 7.343 2.061 -0.4868 -0.4651 -0.5584 + 303TIP3 H123468 7.331 7.267 2.059 0.1704 -0.0158 0.4448 + 303TIP3 H223469 7.225 7.339 1.979 0.0028 -1.6031 -0.8063 + 304TIP3 OH223470 2.085 3.820 1.506 0.4533 -0.2560 -0.3178 + 304TIP3 H123471 2.020 3.832 1.436 -1.8014 -0.5070 1.5924 + 304TIP3 H223472 2.118 3.732 1.493 1.2851 0.2471 -1.9503 + 305TIP3 OH223473 0.929 5.288 7.692 -0.1912 0.1838 -0.0968 + 305TIP3 H123474 0.835 5.276 7.680 -0.1346 -1.4142 0.7415 + 305TIP3 H223475 0.939 5.313 7.783 0.2172 -0.0714 -0.0666 + 306TIP3 OH223476 1.817 2.417 0.906 -0.1242 0.0141 0.2395 + 306TIP3 H123477 1.827 2.336 0.856 -0.1538 0.0950 0.1034 + 306TIP3 H223478 1.889 2.414 0.969 0.8086 0.5995 -0.7563 + 307TIP3 OH223479 1.199 3.029 1.657 -0.3587 0.0177 -0.3038 + 307TIP3 H123480 1.170 3.008 1.569 -1.3187 1.2933 -0.3244 + 307TIP3 H223481 1.258 3.104 1.647 1.9445 -1.6451 -0.1102 + 308TIP3 OH223482 1.872 2.715 2.392 0.2939 -0.3268 0.4596 + 308TIP3 H123483 1.894 2.718 2.299 -0.0240 0.4286 0.4050 + 308TIP3 H223484 1.778 2.698 2.394 0.0442 1.0290 0.6151 + 309TIP3 OH223485 4.333 6.583 7.217 0.3453 0.7729 0.3929 + 309TIP3 H123486 4.240 6.608 7.222 -0.4146 -1.8418 1.2074 + 309TIP3 H223487 4.340 6.535 7.134 0.2935 -1.1636 1.4422 + 310TIP3 OH223488 1.211 4.255 7.398 -0.0516 0.1272 -0.3459 + 310TIP3 H123489 1.137 4.294 7.353 -0.5489 -0.3769 0.0236 + 310TIP3 H223490 1.240 4.185 7.340 -1.1189 -0.9654 0.4035 + 311TIP3 OH223491 6.941 3.159 8.947 -0.3077 -0.2310 0.1188 + 311TIP3 H123492 6.876 3.167 8.878 0.8063 1.1672 -0.8409 + 311TIP3 H223493 6.898 3.195 9.025 -0.2085 2.2593 -0.8802 + 312TIP3 OH223494 0.145 3.081 7.500 0.5493 0.1053 0.2863 + 312TIP3 H123495 0.209 3.083 7.571 0.1932 -3.1336 0.8653 + 312TIP3 H223496 0.163 2.999 7.454 -1.7440 0.1824 -0.9084 + 313TIP3 OH223497 2.224 6.782 0.461 0.2374 -0.0159 0.7863 + 313TIP3 H123498 2.308 6.765 0.417 0.6032 1.0125 1.0522 + 313TIP3 H223499 2.161 6.790 0.389 0.6932 0.8992 0.4633 + 314TIP3 OH223500 4.867 4.655 10.087 -0.2284 -0.1266 -0.3754 + 314TIP3 H123501 4.926 4.658 10.012 -1.8813 -1.1959 -1.7802 + 314TIP3 H223502 4.793 4.602 10.058 -0.3279 -1.7411 2.4629 + 315TIP3 OH223503 6.025 4.836 0.341 -0.5216 0.2337 -0.0662 + 315TIP3 H123504 5.947 4.891 0.332 -1.4278 -0.8110 1.0642 + 315TIP3 H223505 6.010 4.763 0.280 -0.0683 0.3927 -0.3787 + 316TIP3 OH223506 1.926 4.828 10.070 -0.5548 -0.5771 0.3441 + 316TIP3 H123507 1.920 4.890 10.143 0.1505 0.6957 -0.6305 + 316TIP3 H223508 1.837 4.792 10.062 -1.1263 0.7327 0.5739 + 317TIP3 OH223509 6.320 7.261 8.899 -0.0029 -0.4073 0.0423 + 317TIP3 H123510 6.347 7.231 8.986 1.2092 0.9730 0.1868 + 317TIP3 H223511 6.397 7.248 8.844 0.1574 1.1777 -0.1685 + 318TIP3 OH223512 2.754 1.935 1.989 -0.4357 -0.1213 0.3322 + 318TIP3 H123513 2.695 1.878 1.939 -1.5227 1.0501 0.2202 + 318TIP3 H223514 2.764 1.891 2.073 -1.3015 -0.4539 0.2734 + 319TIP3 OH223515 3.696 6.796 2.688 0.2341 0.3097 0.3392 + 319TIP3 H123516 3.636 6.734 2.730 0.6417 -2.9648 -3.3325 + 319TIP3 H223517 3.781 6.775 2.725 -0.0328 0.8741 1.3095 + 320TIP3 OH223518 6.693 7.453 8.821 -0.5469 0.5929 -0.3148 + 320TIP3 H123519 6.684 7.495 8.906 0.8463 -2.2369 1.4093 + 320TIP3 H223520 6.607 7.463 8.780 -1.6605 1.0499 1.9429 + 321TIP3 OH223521 5.756 7.490 0.590 0.1592 0.4519 0.8682 + 321TIP3 H123522 5.744 7.460 0.680 0.0500 -1.2534 0.3138 + 321TIP3 H223523 5.768 7.410 0.539 5.1602 1.3868 0.0243 + 322TIP3 OH223524 0.848 5.266 2.478 0.2722 -0.3703 -0.4624 + 322TIP3 H123525 0.766 5.298 2.441 0.2352 -0.0350 -0.0946 + 322TIP3 H223526 0.821 5.215 2.554 0.4867 1.2825 0.7782 + 323TIP3 OH223527 7.427 2.693 8.239 -0.2635 0.5687 -0.6387 + 323TIP3 H123528 7.491 2.749 8.195 -1.7392 1.0766 -2.2629 + 323TIP3 H223529 7.342 2.733 8.220 -1.1851 -0.8054 0.3335 + 324TIP3 OH223530 1.619 5.367 1.924 -0.5092 -0.2966 0.1975 + 324TIP3 H123531 1.703 5.361 1.969 -0.8221 -0.7480 0.7373 + 324TIP3 H223532 1.554 5.353 1.993 -1.0593 0.8715 -0.0544 + 325TIP3 OH223533 5.802 6.979 1.624 0.4157 0.2319 -0.3853 + 325TIP3 H123534 5.726 6.974 1.683 0.2448 0.6890 -0.5630 + 325TIP3 H223535 5.764 6.975 1.536 0.7661 -1.8711 -0.4859 + 326TIP3 OH223536 7.149 2.987 0.344 -0.5434 -0.0777 0.4008 + 326TIP3 H123537 7.140 2.956 0.255 -2.7382 0.1849 0.4737 + 326TIP3 H223538 7.074 3.047 0.356 -0.3689 -0.2011 2.4329 + 327TIP3 OH223539 5.446 1.814 9.342 0.5651 0.4122 -0.6259 + 327TIP3 H123540 5.526 1.857 9.371 0.1597 1.4288 -0.9545 + 327TIP3 H223541 5.472 1.724 9.324 1.0258 -0.0501 1.9471 + 328TIP3 OH223542 2.749 3.340 1.304 -0.4158 -0.1940 -0.3490 + 328TIP3 H123543 2.844 3.334 1.300 -0.4965 -1.7564 -0.2737 + 328TIP3 H223544 2.732 3.434 1.310 1.0373 0.2316 -1.9854 + 329TIP3 OH223545 2.646 0.237 8.120 0.3929 -0.2587 0.4279 + 329TIP3 H123546 2.657 0.264 8.029 -0.3328 1.3991 0.7985 + 329TIP3 H223547 2.594 0.156 8.115 1.2442 -0.7721 -0.6455 + 330TIP3 OH223548 3.567 3.366 9.697 -0.0358 0.1014 0.3810 + 330TIP3 H123549 3.569 3.462 9.704 -1.2409 0.3147 -1.5935 + 330TIP3 H223550 3.517 3.338 9.773 -0.1896 1.0869 0.6632 + 331TIP3 OH223551 4.562 4.907 7.111 -0.4504 0.3484 -0.0916 + 331TIP3 H123552 4.510 4.863 7.044 0.2525 1.2922 -1.3060 + 331TIP3 H223553 4.568 4.998 7.080 1.3352 0.4099 0.3676 + 332TIP3 OH223554 0.700 1.858 8.095 0.2123 -0.0091 0.4494 + 332TIP3 H123555 0.712 1.774 8.050 0.4893 -0.1950 0.8526 + 332TIP3 H223556 0.789 1.885 8.117 0.1034 0.2516 0.5687 + 333TIP3 OH223557 7.227 6.779 2.325 0.2324 -0.6583 0.2076 + 333TIP3 H123558 7.312 6.754 2.362 -0.3732 -0.1636 2.0552 + 333TIP3 H223559 7.214 6.869 2.356 0.6025 0.6331 -3.0218 + 334TIP3 OH223560 4.647 6.080 7.465 0.0828 -0.2025 0.9453 + 334TIP3 H123561 4.646 6.175 7.449 0.4574 -0.1313 1.3243 + 334TIP3 H223562 4.700 6.044 7.394 1.0879 0.0279 1.5573 + 335TIP3 OH223563 6.134 4.230 2.711 -0.1176 0.5749 -0.0065 + 335TIP3 H123564 6.172 4.184 2.636 -1.2629 2.2337 -1.6737 + 335TIP3 H223565 6.058 4.176 2.735 0.5682 -0.2600 0.3629 + 336TIP3 OH223566 7.020 6.355 8.415 0.9685 -0.5987 0.4019 + 336TIP3 H123567 6.949 6.329 8.474 0.6614 1.2462 0.9114 + 336TIP3 H223568 6.993 6.321 8.329 -0.3322 -0.3169 0.6723 + 337TIP3 OH223569 2.705 0.779 2.168 0.1882 0.0075 -0.0739 + 337TIP3 H123570 2.617 0.754 2.142 0.5598 -0.9486 -0.4603 + 337TIP3 H223571 2.734 0.839 2.099 1.0496 -2.2640 -1.8151 + 338TIP3 OH223572 1.672 1.333 0.696 0.4472 0.5560 -0.1281 + 338TIP3 H123573 1.628 1.295 0.771 0.9338 0.3655 0.0675 + 338TIP3 H223574 1.636 1.422 0.689 -0.0039 0.3824 -0.0143 + 339TIP3 OH223575 2.051 3.014 6.895 0.0773 0.4858 0.2821 + 339TIP3 H123576 2.117 3.077 6.865 1.2433 -0.7215 0.2535 + 339TIP3 H223577 1.973 3.068 6.910 0.6260 1.7322 -1.0689 + 340TIP3 OH223578 7.510 2.677 7.552 0.5626 0.2225 0.0108 + 340TIP3 H123579 7.498 2.636 7.466 1.7694 0.4972 -0.3173 + 340TIP3 H223580 7.436 2.646 7.604 -1.4143 1.7524 -1.7375 + 341TIP3 OH223581 4.900 1.120 0.346 -0.1396 -0.2241 -0.3538 + 341TIP3 H123582 4.873 1.188 0.285 -1.4511 0.4934 0.9518 + 341TIP3 H223583 4.918 1.166 0.428 -2.4163 -1.4666 0.9835 + 342TIP3 OH223584 0.440 3.884 9.617 -0.2847 0.0044 -0.5150 + 342TIP3 H123585 0.418 3.976 9.600 0.1408 0.2231 0.0672 + 342TIP3 H223586 0.380 3.858 9.687 -0.5956 -0.2469 -0.8757 + 343TIP3 OH223587 6.381 4.870 7.497 0.4598 0.0474 -0.0366 + 343TIP3 H123588 6.443 4.878 7.569 2.2175 3.7027 -1.7013 + 343TIP3 H223589 6.435 4.849 7.421 -0.6487 0.9925 -1.1292 + 344TIP3 OH223590 6.582 7.405 0.094 0.3811 0.1128 0.5090 + 344TIP3 H123591 6.657 7.378 0.040 -0.3886 -2.3533 0.5639 + 344TIP3 H223592 6.548 7.323 0.129 -1.9888 1.2401 0.9775 + 345TIP3 OH223593 5.975 6.339 7.686 -0.0957 -0.1758 0.2452 + 345TIP3 H123594 5.972 6.301 7.599 -1.0631 0.2382 0.0904 + 345TIP3 H223595 6.033 6.415 7.678 0.7700 -0.8186 0.2515 + 346TIP3 OH223596 0.703 4.328 9.430 -0.4250 -0.3699 0.6456 + 346TIP3 H123597 0.662 4.242 9.424 -2.0971 0.4545 -2.6106 + 346TIP3 H223598 0.783 4.321 9.377 -0.5187 0.0237 0.4428 + 347TIP3 OH223599 4.553 3.457 8.428 -0.1959 0.7617 -0.1651 + 347TIP3 H123600 4.470 3.499 8.408 0.8236 1.7107 -2.9345 + 347TIP3 H223601 4.587 3.504 8.504 -1.2308 1.7704 -0.3030 + 348TIP3 OH223602 4.640 2.042 0.755 0.3430 0.0961 0.5833 + 348TIP3 H123603 4.582 1.987 0.703 1.2027 -0.0294 -0.2781 + 348TIP3 H223604 4.594 2.125 0.763 -0.2530 -0.2252 0.5020 + 349TIP3 OH223605 3.489 1.317 8.658 -0.4192 0.2559 0.2088 + 349TIP3 H123606 3.414 1.372 8.634 -0.1014 0.2464 -0.8523 + 349TIP3 H223607 3.451 1.236 8.691 -0.8944 0.9954 1.5744 + 350TIP3 OH223608 0.529 2.499 1.555 0.4432 -0.3599 -0.1561 + 350TIP3 H123609 0.549 2.454 1.473 -0.8639 -1.5141 0.1213 + 350TIP3 H223610 0.486 2.580 1.528 -0.2526 -0.8696 -0.6379 + 351TIP3 OH223611 5.869 4.538 1.171 -0.3198 -0.0403 0.2140 + 351TIP3 H123612 5.801 4.477 1.197 0.9073 -1.7486 -0.3718 + 351TIP3 H223613 5.916 4.559 1.252 -0.1872 -0.6228 0.2927 + 352TIP3 OH223614 7.158 5.498 2.828 0.4276 0.0192 -0.0845 + 352TIP3 H123615 7.092 5.522 2.893 -0.1344 -0.2364 -0.5573 + 352TIP3 H223616 7.231 5.464 2.880 0.3343 0.6395 0.4612 + 353TIP3 OH223617 6.252 0.190 8.767 -0.0787 -0.3662 -0.3334 + 353TIP3 H123618 6.308 0.173 8.843 -1.0491 -2.5503 -0.0207 + 353TIP3 H223619 6.171 0.224 8.804 0.6669 1.9921 -0.7241 + 354TIP3 OH223620 0.594 2.221 8.157 0.0302 0.0323 -1.1716 + 354TIP3 H123621 0.529 2.255 8.095 0.0176 0.4108 -0.9564 + 354TIP3 H223622 0.587 2.126 8.150 1.1866 0.0304 -2.9772 + 355TIP3 OH223623 3.603 5.602 3.073 -0.7051 -0.0300 0.0726 + 355TIP3 H123624 3.693 5.634 3.069 0.5323 -3.2165 -0.6534 + 355TIP3 H223625 3.597 5.558 3.158 -1.5116 -0.0572 0.0115 + 356TIP3 OH223626 5.127 3.594 8.248 0.1875 -0.6183 0.3263 + 356TIP3 H123627 5.210 3.590 8.201 0.5980 -3.3921 1.1395 + 356TIP3 H223628 5.149 3.635 8.332 0.3906 0.0190 -0.0278 + 357TIP3 OH223629 1.023 3.642 9.560 0.0048 0.2206 -0.0390 + 357TIP3 H123630 1.077 3.711 9.521 0.3596 1.2943 2.1485 + 357TIP3 H223631 1.005 3.581 9.489 2.2749 0.9669 -1.3404 + 358TIP3 OH223632 5.368 5.870 7.535 0.4636 -0.0060 -0.1755 + 358TIP3 H123633 5.422 5.803 7.492 1.4252 0.2055 0.6560 + 358TIP3 H223634 5.399 5.953 7.498 -0.1139 0.0493 -0.5513 + 359TIP3 OH223635 3.218 0.890 7.706 -0.2176 -0.2133 0.0803 + 359TIP3 H123636 3.159 0.957 7.742 -0.0949 -1.0648 1.9587 + 359TIP3 H223637 3.188 0.879 7.616 -2.9814 -0.5862 0.9434 + 360TIP3 OH223638 4.965 3.377 8.206 -0.0568 0.1921 0.5121 + 360TIP3 H123639 5.029 3.448 8.208 0.5404 -0.3164 2.4273 + 360TIP3 H223640 5.015 3.301 8.175 -0.2316 0.2297 0.1442 + 361TIP3 OH223641 3.170 4.547 8.695 -0.1279 -0.5523 0.2666 + 361TIP3 H123642 3.169 4.507 8.608 -3.1107 -0.4819 0.1597 + 361TIP3 H223643 3.215 4.630 8.684 -0.0508 -0.7619 -1.1048 + 362TIP3 OH223644 3.905 0.984 1.459 -0.0986 -0.3153 0.2614 + 362TIP3 H123645 3.828 1.023 1.418 0.6150 1.9727 0.9170 + 362TIP3 H223646 3.882 0.976 1.552 0.6796 1.2282 0.6343 + 363TIP3 OH223647 5.278 5.231 9.885 -0.2262 0.0530 0.5131 + 363TIP3 H123648 5.272 5.279 9.802 -1.2348 0.5479 0.8576 + 363TIP3 H223649 5.364 5.254 9.919 -0.9445 2.2659 1.0242 + 364TIP3 OH223650 3.748 4.184 2.266 -0.3900 0.5900 0.0466 + 364TIP3 H123651 3.728 4.256 2.327 -0.2797 0.0804 0.6880 + 364TIP3 H223652 3.783 4.115 2.321 -0.2789 0.1228 -0.6047 + 365TIP3 OH223653 1.555 2.272 0.692 0.5338 -0.0206 -0.5691 + 365TIP3 H123654 1.494 2.241 0.625 0.5724 0.8481 -1.0251 + 365TIP3 H223655 1.590 2.354 0.656 -0.3251 1.1028 1.0260 + 366TIP3 OH223656 2.231 3.706 7.289 0.2156 0.2483 -0.4810 + 366TIP3 H123657 2.242 3.620 7.330 -1.7178 0.0881 -0.1784 + 366TIP3 H223658 2.210 3.764 7.362 -1.9580 0.2301 -1.0337 + 367TIP3 OH223659 3.609 4.282 7.778 -0.5582 0.2336 -0.9646 + 367TIP3 H123660 3.614 4.374 7.803 -1.0405 0.5544 -2.0120 + 367TIP3 H223661 3.574 4.238 7.855 0.8542 0.7258 -0.0104 + 368TIP3 OH223662 2.882 2.024 8.835 -0.0844 -0.5620 -0.1231 + 368TIP3 H123663 2.929 1.958 8.886 0.1515 -0.8566 -0.7120 + 368TIP3 H223664 2.938 2.040 8.759 -0.0366 0.4739 0.1096 + 369TIP3 OH223665 2.267 1.230 3.139 -0.7450 -0.1452 0.4534 + 369TIP3 H123666 2.335 1.270 3.085 -0.9191 -1.0704 -0.4756 + 369TIP3 H223667 2.290 1.138 3.143 -2.4447 -0.6766 -0.7042 + 370TIP3 OH223668 4.350 0.288 6.973 -0.2562 0.2429 0.1202 + 370TIP3 H123669 4.334 0.381 6.989 -0.1604 0.2326 0.2776 + 370TIP3 H223670 4.268 0.245 6.999 -1.2728 0.5158 -2.3498 + 371TIP3 OH223671 0.149 6.423 7.511 0.1630 -1.2406 0.1902 + 371TIP3 H123672 0.080 6.485 7.485 0.6318 -0.9313 -0.3496 + 371TIP3 H223673 0.119 6.339 7.478 -1.1531 -1.6076 2.1189 + 372TIP3 OH223674 6.072 2.657 8.109 -0.4112 -0.2515 0.1209 + 372TIP3 H123675 6.069 2.585 8.045 -1.2061 2.3581 -3.0568 + 372TIP3 H223676 6.149 2.638 8.163 1.3972 -1.8274 -2.7441 + 373TIP3 OH223677 2.415 5.810 7.585 -0.1916 -0.1892 0.0040 + 373TIP3 H123678 2.372 5.750 7.646 -0.1385 0.4035 0.6252 + 373TIP3 H223679 2.498 5.767 7.563 0.4668 0.2675 1.4997 + 374TIP3 OH223680 4.859 6.277 9.296 0.0494 -0.2355 -0.1274 + 374TIP3 H123681 4.766 6.297 9.302 -0.0535 -1.1138 2.0123 + 374TIP3 H223682 4.892 6.288 9.384 2.3045 1.3384 -1.0905 + 375TIP3 OH223683 2.154 3.138 1.148 0.0084 0.6456 -0.4931 + 375TIP3 H123684 2.150 3.225 1.109 0.7340 -0.0279 -2.1550 + 375TIP3 H223685 2.230 3.096 1.108 0.4297 -0.3409 1.2116 + 376TIP3 OH223686 3.524 0.254 0.776 -0.4109 -0.1084 0.1826 + 376TIP3 H123687 3.523 0.169 0.819 -2.4406 0.0135 0.4654 + 376TIP3 H223688 3.535 0.234 0.683 2.4909 -0.4464 0.5074 + 377TIP3 OH223689 3.009 4.466 8.919 0.4483 0.1162 0.2435 + 377TIP3 H123690 3.084 4.433 8.969 0.4706 1.2628 1.0118 + 377TIP3 H223691 3.045 4.484 8.832 1.2846 1.3685 0.8160 + 378TIP3 OH223692 2.371 7.345 7.731 0.0299 0.1471 -0.3440 + 378TIP3 H123693 2.410 7.291 7.800 0.4093 0.4978 -0.2813 + 378TIP3 H223694 2.409 7.432 7.745 -0.9788 0.5587 -0.1139 + 379TIP3 OH223695 6.323 6.643 8.552 0.3547 0.7327 0.1916 + 379TIP3 H123696 6.282 6.674 8.471 0.1775 -4.7368 -2.3173 + 379TIP3 H223697 6.249 6.620 8.609 -0.0346 -1.8984 -1.1864 + 380TIP3 OH223698 3.959 2.025 8.575 -0.2263 -0.1296 -0.2110 + 380TIP3 H123699 3.982 1.947 8.626 0.5842 0.6261 0.6050 + 380TIP3 H223700 3.887 2.065 8.624 0.1645 0.2859 0.0247 + 381TIP3 OH223701 3.646 3.570 6.565 0.3680 -0.0343 0.3431 + 381TIP3 H123702 3.552 3.558 6.578 0.0067 0.5745 -1.4623 + 381TIP3 H223703 3.654 3.616 6.482 2.2454 0.7012 0.8673 + 382TIP3 OH223704 6.620 7.527 9.079 -0.2781 -0.1443 -0.5659 + 382TIP3 H123705 6.617 7.437 9.112 0.9836 -0.4324 -1.1691 + 382TIP3 H223706 6.647 7.579 9.154 -2.7496 0.0483 0.2906 + 383TIP3 OH223707 5.339 0.094 9.016 -0.1805 -0.1288 -0.0091 + 383TIP3 H123708 5.375 0.008 9.036 0.6203 0.6356 2.0274 + 383TIP3 H223709 5.244 0.082 9.025 -0.0906 -0.8294 0.1126 + 384TIP3 OH223710 1.585 2.510 2.001 -1.0055 -0.1785 0.3954 + 384TIP3 H123711 1.583 2.450 1.926 -0.3434 1.1344 -0.7158 + 384TIP3 H223712 1.552 2.458 2.074 -2.7077 -1.2113 -1.0131 + 385TIP3 OH223713 6.496 6.556 9.640 -0.1938 0.2646 -0.3034 + 385TIP3 H123714 6.412 6.592 9.667 -0.3805 0.1648 -0.7402 + 385TIP3 H223715 6.544 6.542 9.722 -1.4180 -1.7098 0.1234 + 386TIP3 OH223716 6.071 4.241 9.489 0.1428 -0.9100 0.6342 + 386TIP3 H123717 6.043 4.194 9.567 1.3752 -1.6600 0.6535 + 386TIP3 H223718 6.151 4.288 9.516 -0.3074 0.1112 0.2485 + 387TIP3 OH223719 6.326 5.386 0.068 -0.0857 -0.2531 -0.1323 + 387TIP3 H123720 6.305 5.294 0.087 -1.4100 0.2585 0.9742 + 387TIP3 H223721 6.298 5.398 -0.022 -2.4007 -0.2581 0.5341 + 388TIP3 OH223722 3.107 3.370 9.565 -0.8433 0.2287 -0.1333 + 388TIP3 H123723 3.070 3.456 9.547 -1.6872 -0.5919 -2.8064 + 388TIP3 H223724 3.201 3.380 9.551 -0.3115 1.4955 3.2936 + 389TIP3 OH223725 2.013 4.201 1.019 0.2940 -0.1470 0.5743 + 389TIP3 H123726 1.998 4.108 1.005 -1.1456 0.4494 -2.6934 + 389TIP3 H223727 1.926 4.241 1.013 1.1950 1.6945 -1.6075 + 390TIP3 OH223728 6.185 6.157 10.085 -0.2140 0.4012 0.1752 + 390TIP3 H123729 6.198 6.232 10.027 -0.8655 0.2612 -0.1687 + 390TIP3 H223730 6.263 6.103 10.071 -0.4005 0.3241 -0.6570 + 391TIP3 OH223731 0.606 2.149 0.384 -0.2598 -0.0074 -0.1955 + 391TIP3 H123732 0.671 2.178 0.320 -1.0748 2.2604 -0.1132 + 391TIP3 H223733 0.569 2.069 0.347 1.0072 -0.0931 -1.3370 + 392TIP3 OH223734 2.484 6.079 9.924 -0.3248 -0.1764 0.0453 + 392TIP3 H123735 2.520 6.140 9.860 -0.4951 -1.0206 -0.8947 + 392TIP3 H223736 2.561 6.034 9.960 -0.1601 0.9635 1.1482 + 393TIP3 OH223737 7.281 5.118 1.893 0.2172 -0.3919 -0.0349 + 393TIP3 H123738 7.241 5.104 1.980 1.3613 2.1060 0.9778 + 393TIP3 H223739 7.359 5.063 1.894 0.4128 -0.1145 0.6793 + 394TIP3 OH223740 7.452 5.514 1.231 0.3586 0.3957 -0.5448 + 394TIP3 H123741 7.356 5.516 1.233 0.2923 -1.3748 0.6231 + 394TIP3 H223742 7.474 5.492 1.140 -0.5825 -3.1871 -0.0596 + 395TIP3 OH223743 0.493 6.180 2.645 -0.0204 -0.3280 0.3582 + 395TIP3 H123744 0.532 6.260 2.681 0.4295 -0.8776 1.1233 + 395TIP3 H223745 0.506 6.114 2.714 -0.3434 -1.0722 -0.2806 + 396TIP3 OH223746 1.626 7.506 7.763 -0.7477 -0.4471 0.5132 + 396TIP3 H123747 1.615 7.512 7.858 -0.3252 -1.8800 0.6740 + 396TIP3 H223748 1.563 7.440 7.735 -0.1710 -0.7654 -0.0623 + 397TIP3 OH223749 6.127 0.722 2.000 -0.3887 0.3230 0.1616 + 397TIP3 H123750 6.170 0.771 1.931 -0.4809 0.0801 -0.0706 + 397TIP3 H223751 6.154 0.765 2.081 -0.3212 0.6390 -0.0287 + 398TIP3 OH223752 0.206 3.630 2.598 0.2374 0.4867 0.1430 + 398TIP3 H123753 0.225 3.549 2.645 3.0346 0.8466 -0.1916 + 398TIP3 H223754 0.220 3.608 2.506 0.4111 1.1822 -0.0016 + 399TIP3 OH223755 1.641 1.365 7.895 0.1939 0.3756 -0.0699 + 399TIP3 H123756 1.602 1.398 7.814 1.3565 1.1002 -0.3529 + 399TIP3 H223757 1.668 1.276 7.874 -1.3869 -0.1913 0.1731 + 400TIP3 OH223758 0.530 1.612 9.965 0.1001 -0.0037 0.7151 + 400TIP3 H123759 0.445 1.570 9.950 -0.0617 -0.1333 1.8819 + 400TIP3 H223760 0.509 1.706 9.970 0.4217 0.2416 -1.6068 + 401TIP3 OH223761 2.483 6.943 9.381 -0.6318 -0.0879 0.1576 + 401TIP3 H123762 2.426 6.903 9.447 -0.6614 -0.9373 -0.3740 + 401TIP3 H223763 2.493 6.876 9.314 0.0602 0.4752 -0.3149 + 402TIP3 OH223764 2.654 2.081 7.761 -0.4017 0.3510 0.3195 + 402TIP3 H123765 2.714 2.131 7.706 -0.4069 -0.7869 -0.7734 + 402TIP3 H223766 2.594 2.038 7.699 0.3957 -2.0187 1.0815 + 403TIP3 OH223767 4.954 6.471 2.664 0.3164 0.4597 0.8176 + 403TIP3 H123768 5.035 6.519 2.652 1.3571 -1.4904 -0.7212 + 403TIP3 H223769 4.939 6.470 2.758 2.4185 0.3608 1.1801 + 404TIP3 OH223770 6.559 1.082 7.259 0.3107 0.1280 0.7748 + 404TIP3 H123771 6.637 1.038 7.293 -0.6826 -0.5247 2.2876 + 404TIP3 H223772 6.516 1.017 7.204 -0.4309 -0.3687 1.9078 + 405TIP3 OH223773 2.726 3.516 7.335 -0.0060 -0.4756 -0.3133 + 405TIP3 H123774 2.718 3.430 7.295 0.8516 0.1565 -1.9191 + 405TIP3 H223775 2.720 3.577 7.262 2.3254 0.6895 0.3668 + 406TIP3 OH223776 1.326 7.539 8.399 -0.4180 -0.1435 -0.5617 + 406TIP3 H123777 1.255 7.475 8.406 -1.4772 1.1900 1.5635 + 406TIP3 H223778 1.406 7.486 8.404 -1.2130 -1.5246 -1.6178 + 407TIP3 OH223779 0.036 3.916 3.420 0.2281 0.0532 0.3605 + 407TIP3 H123780 0.061 3.846 3.480 -1.2326 -1.4461 -0.6874 + 407TIP3 H223781 -0.058 3.905 3.409 -0.0473 2.2605 0.2040 + 408TIP3 OH223782 2.015 2.423 2.207 0.1049 0.0965 -0.0944 + 408TIP3 H123783 2.077 2.415 2.280 -1.4271 -2.1358 1.0720 + 408TIP3 H223784 1.959 2.346 2.215 -2.1058 1.4286 -1.7630 + 409TIP3 OH223785 4.748 0.471 8.020 -0.6037 -0.5117 0.3038 + 409TIP3 H123786 4.660 0.501 8.042 0.5798 2.5671 1.4109 + 409TIP3 H223787 4.801 0.492 8.097 1.6257 0.6065 -1.4068 + 410TIP3 OH223788 6.800 4.633 9.746 -0.0764 0.3046 0.1976 + 410TIP3 H123789 6.767 4.635 9.657 0.0104 1.6670 0.1811 + 410TIP3 H223790 6.852 4.552 9.751 -1.1661 -0.4608 -0.5694 + 411TIP3 OH223791 7.328 4.618 6.479 0.1010 0.6015 0.3516 + 411TIP3 H123792 7.395 4.583 6.539 -1.5418 -0.4266 1.6630 + 411TIP3 H223793 7.379 4.657 6.408 2.1209 0.9975 1.9066 + 412TIP3 OH223794 4.042 5.577 8.029 0.2195 0.0144 0.2076 + 412TIP3 H123795 3.955 5.545 8.003 -0.8562 1.1834 2.1099 + 412TIP3 H223796 4.083 5.503 8.072 0.1989 -0.5668 -0.7554 + 413TIP3 OH223797 2.406 1.022 8.732 0.6157 -0.2992 0.6859 + 413TIP3 H123798 2.435 1.026 8.824 0.8401 -1.3481 0.6770 + 413TIP3 H223799 2.483 0.994 8.684 1.2450 2.6402 -0.2416 + 414TIP3 OH223800 0.487 4.118 1.702 0.3093 0.1361 0.7756 + 414TIP3 H123801 0.485 4.213 1.701 1.8172 0.2017 -0.7387 + 414TIP3 H223802 0.403 4.092 1.664 1.7336 1.0573 -3.6083 + 415TIP3 OH223803 4.280 5.613 7.817 0.2153 0.2142 -0.1128 + 415TIP3 H123804 4.250 5.607 7.726 2.2544 0.4511 -0.8471 + 415TIP3 H223805 4.291 5.522 7.845 -0.3313 0.1424 -0.1306 + 416TIP3 OH223806 0.347 0.061 8.265 -0.6595 -0.2508 0.3094 + 416TIP3 H123807 0.280 0.030 8.327 0.0694 1.8349 2.3272 + 416TIP3 H223808 0.318 0.150 8.243 1.4467 0.7778 1.3904 + 417TIP3 OH223809 4.246 3.032 7.623 -0.1232 0.7518 0.0403 + 417TIP3 H123810 4.306 3.029 7.548 0.6225 0.8502 0.6156 + 417TIP3 H223811 4.176 3.091 7.596 1.0051 2.1356 0.0268 + 418TIP3 OH223812 0.861 4.862 1.408 0.1874 0.0269 0.0616 + 418TIP3 H123813 0.850 4.943 1.456 -0.4333 -0.0616 0.0804 + 418TIP3 H223814 0.886 4.889 1.319 -1.6058 0.3214 -0.3892 + 419TIP3 OH223815 1.209 4.290 2.192 0.6802 0.1081 -0.2941 + 419TIP3 H123816 1.256 4.370 2.170 -2.7427 2.2824 -0.5683 + 419TIP3 H223817 1.213 4.236 2.113 1.2324 0.9856 -0.8753 + 420TIP3 OH223818 1.280 4.821 1.304 -1.4749 0.1806 0.5003 + 420TIP3 H123819 1.213 4.859 1.247 -0.7168 0.2023 -0.4037 + 420TIP3 H223820 1.338 4.774 1.244 0.2089 1.4748 1.0570 + 421TIP3 OH223821 2.409 2.490 1.655 0.6313 -0.2435 0.0634 + 421TIP3 H123822 2.423 2.408 1.608 0.9927 0.7219 -1.6004 + 421TIP3 H223823 2.371 2.549 1.590 2.9929 1.7817 0.3569 + 422TIP3 OH223824 6.886 0.308 3.003 -0.2488 0.0726 -0.0525 + 422TIP3 H123825 6.964 0.302 2.947 0.5311 -0.8454 1.0797 + 422TIP3 H223826 6.921 0.306 3.092 -1.6750 -2.6696 0.5233 + 423TIP3 OH223827 2.354 0.056 0.085 -0.1886 0.7783 0.4276 + 423TIP3 H123828 2.259 0.048 0.081 -0.0608 -0.3421 -1.2190 + 423TIP3 H223829 2.369 0.139 0.131 -1.9659 1.9966 -1.0550 + 424TIP3 OH223830 2.929 2.339 0.143 -0.5193 0.4617 0.0578 + 424TIP3 H123831 2.977 2.294 0.074 -0.2512 2.6741 -1.2874 + 424TIP3 H223832 2.941 2.284 0.220 -0.3463 -1.7984 -1.4803 + 425TIP3 OH223833 1.390 5.476 1.553 -0.2452 -0.2654 0.0283 + 425TIP3 H123834 1.485 5.484 1.557 -0.3267 1.1073 -0.1751 + 425TIP3 H223835 1.374 5.410 1.486 0.5586 -0.1248 -0.3078 + 426TIP3 OH223836 6.323 4.202 0.113 -0.1781 -0.5874 0.2703 + 426TIP3 H123837 6.283 4.147 0.046 0.8622 -0.7966 -0.2067 + 426TIP3 H223838 6.297 4.291 0.091 -0.3240 -0.7118 -0.0613 + 427TIP3 OH223839 5.702 6.713 1.608 -0.1544 -0.0725 -0.4190 + 427TIP3 H123840 5.727 6.623 1.589 1.7347 -0.1085 1.7772 + 427TIP3 H223841 5.776 6.765 1.576 -1.2839 0.7621 -1.7863 + 428TIP3 OH223842 0.391 2.235 0.519 0.0502 -0.6400 0.5033 + 428TIP3 H123843 0.460 2.185 0.477 -0.6358 -0.6474 -0.6831 + 428TIP3 H223844 0.376 2.309 0.459 0.2609 0.3460 1.6404 + 429TIP3 OH223845 6.112 1.498 1.008 -0.3072 -0.7136 -0.4781 + 429TIP3 H123846 6.123 1.573 0.949 0.6543 -0.4004 0.0667 + 429TIP3 H223847 6.069 1.535 1.086 0.7797 -0.5712 0.0688 + 430TIP3 OH223848 3.390 7.018 7.936 -0.0951 0.8292 -0.1578 + 430TIP3 H123849 3.335 7.073 7.880 0.0451 0.0808 -1.0527 + 430TIP3 H223850 3.420 7.077 8.005 -1.6703 1.3598 0.1275 + 431TIP3 OH223851 1.764 7.261 7.814 0.1081 0.3788 -0.3066 + 431TIP3 H123852 1.736 7.347 7.783 -1.1433 -0.4118 -1.4743 + 431TIP3 H223853 1.809 7.222 7.739 -0.0224 -0.2802 -0.0471 + 432TIP3 OH223854 2.382 2.612 6.902 0.4775 -0.1240 -0.3542 + 432TIP3 H123855 2.314 2.560 6.946 0.5811 -1.6346 -1.8460 + 432TIP3 H223856 2.334 2.669 6.842 0.4758 -1.0248 -1.2382 + 433TIP3 OH223857 4.094 2.690 2.802 0.1154 -0.0969 0.4744 + 433TIP3 H123858 4.154 2.759 2.834 0.1039 0.5151 -0.7614 + 433TIP3 H223859 4.008 2.716 2.836 -0.0961 1.1786 -0.9212 + 434TIP3 OH223860 0.968 6.267 7.238 -0.0050 -0.1497 -0.1511 + 434TIP3 H123861 0.930 6.228 7.160 -2.0783 0.7265 0.3369 + 434TIP3 H223862 1.062 6.272 7.220 -0.2206 -1.4970 -1.8664 + 435TIP3 OH223863 1.325 0.960 2.240 -0.0255 -0.2647 -0.1786 + 435TIP3 H123864 1.328 0.911 2.322 -2.2238 0.3840 0.3774 + 435TIP3 H223865 1.362 1.045 2.261 -1.1867 0.1296 0.3709 + 436TIP3 OH223866 3.621 2.429 0.912 -0.3398 0.4418 0.3680 + 436TIP3 H123867 3.656 2.460 0.995 0.1281 -0.9808 0.7376 + 436TIP3 H223868 3.557 2.362 0.936 -0.7561 0.5461 -0.4022 + 437TIP3 OH223869 5.351 5.822 1.591 0.7887 0.3357 1.0347 + 437TIP3 H123870 5.350 5.882 1.516 1.7574 0.2134 0.9157 + 437TIP3 H223871 5.418 5.757 1.569 0.7077 -0.0061 1.7786 + 438TIP3 OH223872 1.072 4.029 2.028 0.1035 0.0622 -0.2500 + 438TIP3 H123873 1.120 4.004 2.107 -0.9459 -1.0013 0.0778 + 438TIP3 H223874 1.017 4.101 2.055 -0.7577 -0.7462 0.1808 + 439TIP3 OH223875 0.551 6.764 2.395 -0.0281 -0.2494 0.2405 + 439TIP3 H123876 0.581 6.795 2.480 -0.8616 0.0014 0.4524 + 439TIP3 H223877 0.500 6.686 2.414 -0.5567 0.0322 0.0236 + 440TIP3 OH223878 6.591 4.504 3.444 0.2507 -0.1030 -0.2008 + 440TIP3 H123879 6.668 4.549 3.409 0.3147 -1.7353 -2.3732 + 440TIP3 H223880 6.627 4.434 3.498 0.1763 1.1474 1.5517 + 441TIP3 OH223881 0.313 0.420 2.182 -0.0509 -0.2052 -0.1958 + 441TIP3 H123882 0.364 0.493 2.216 -1.1530 1.1928 -1.4076 + 441TIP3 H223883 0.375 0.347 2.178 0.8511 0.3695 1.8910 + 442TIP3 OH223884 2.173 6.282 7.198 0.5084 0.5765 -0.2012 + 442TIP3 H123885 2.251 6.318 7.156 1.3875 0.3218 1.1728 + 442TIP3 H223886 2.121 6.247 7.126 2.2170 -0.3300 -1.0464 + 443TIP3 OH223887 1.903 2.173 2.218 0.5916 -0.5850 0.0276 + 443TIP3 H123888 1.871 2.083 2.215 2.0675 -1.1176 -0.9935 + 443TIP3 H223889 1.897 2.198 2.310 0.9670 -2.0543 0.4759 + 444TIP3 OH223890 6.215 4.010 8.830 0.0262 0.1635 0.0580 + 444TIP3 H123891 6.246 4.036 8.744 -2.2061 3.0530 -0.0267 + 444TIP3 H223892 6.183 3.920 8.819 0.5800 0.1744 -1.8765 + 445TIP3 OH223893 2.819 0.754 8.198 0.1673 0.1307 0.3502 + 445TIP3 H123894 2.871 0.708 8.133 1.4016 -0.4826 1.7170 + 445TIP3 H223895 2.878 0.819 8.235 -1.3265 2.4344 -1.0164 + 446TIP3 OH223896 6.567 6.028 1.681 -0.1623 0.2097 0.1000 + 446TIP3 H123897 6.593 6.009 1.771 1.3403 -0.0383 -0.3618 + 446TIP3 H223898 6.600 5.954 1.631 -3.4230 -1.1363 -0.3417 + 447TIP3 OH223899 0.792 0.022 2.471 -0.2394 -0.2644 0.3189 + 447TIP3 H123900 0.823 0.109 2.449 -1.6084 0.6755 1.8429 + 447TIP3 H223901 0.860 -0.037 2.440 -0.4899 1.0904 -3.2008 + 448TIP3 OH223902 5.021 1.578 0.139 -0.0004 0.0504 0.1352 + 448TIP3 H123903 5.011 1.620 0.224 -0.9607 -0.7360 0.4372 + 448TIP3 H223904 5.013 1.484 0.158 -0.8421 -0.1029 -0.8835 + 449TIP3 OH223905 7.154 1.027 2.428 0.2859 0.3178 0.1784 + 449TIP3 H123906 7.124 1.117 2.415 -0.4530 0.2360 1.1881 + 449TIP3 H223907 7.085 0.987 2.481 0.0861 -1.1428 -1.1203 + 450TIP3 OH223908 7.415 1.436 9.134 -0.2339 -0.8002 0.1957 + 450TIP3 H123909 7.336 1.421 9.083 -0.6030 -1.7876 1.0342 + 450TIP3 H223910 7.485 1.440 9.069 -0.9316 -0.1003 -0.5374 + 451TIP3 OH223911 2.226 7.252 9.899 -0.5442 -0.5164 -0.0353 + 451TIP3 H123912 2.149 7.198 9.878 -1.1593 0.4781 -0.3825 + 451TIP3 H223913 2.301 7.197 9.876 -1.1320 -1.5813 0.4996 + 452TIP3 OH223914 1.924 6.024 6.986 -0.5628 -0.7077 -0.8027 + 452TIP3 H123915 1.984 5.993 7.054 -0.3693 0.0181 -0.6277 + 452TIP3 H223916 1.880 6.099 7.025 0.2373 0.3196 -1.7739 + 453TIP3 OH223917 1.104 2.127 2.426 0.4109 0.4384 -0.7603 + 453TIP3 H123918 1.035 2.191 2.406 0.7763 1.1364 0.1431 + 453TIP3 H223919 1.057 2.047 2.447 -0.1511 0.9727 0.0867 + 454TIP3 OH223920 4.824 2.203 9.904 0.4660 -0.9518 -0.0206 + 454TIP3 H123921 4.804 2.200 9.810 -0.6405 0.9683 0.1124 + 454TIP3 H223922 4.889 2.133 9.917 -1.5836 -3.3494 -1.6501 + 455TIP3 OH223923 3.928 7.422 2.318 -0.1603 0.1908 -0.0646 + 455TIP3 H123924 3.954 7.368 2.244 1.0045 0.3614 0.1975 + 455TIP3 H223925 3.998 7.410 2.382 1.1999 3.4704 -0.7361 + 456TIP3 OH223926 5.802 6.373 8.270 -0.8787 0.0101 0.0797 + 456TIP3 H123927 5.865 6.388 8.200 0.2266 -1.4579 0.7135 + 456TIP3 H223928 5.722 6.346 8.225 -0.3335 -0.4322 -0.6302 + 457TIP3 OH223929 5.765 1.574 3.261 0.2102 0.1667 0.2922 + 457TIP3 H123930 5.755 1.663 3.295 2.6149 0.0445 1.5380 + 457TIP3 H223931 5.677 1.549 3.233 -0.4741 3.0800 -0.5239 + 458TIP3 OH223932 5.588 3.140 9.614 0.5588 -0.1583 -0.7167 + 458TIP3 H123933 5.659 3.196 9.582 0.4049 0.5571 0.1453 + 458TIP3 H223934 5.611 3.052 9.585 0.4458 0.4422 -2.7226 + 459TIP3 OH223935 0.653 2.685 8.434 -0.2832 -0.2094 -0.4473 + 459TIP3 H123936 0.631 2.688 8.527 0.1331 -1.4252 -0.2909 + 459TIP3 H223937 0.569 2.668 8.390 -0.4981 0.4713 -0.3181 + 460TIP3 OH223938 1.710 2.034 3.170 -0.6340 0.2289 -0.2113 + 460TIP3 H123939 1.795 2.056 3.207 -0.2643 -1.8028 0.2856 + 460TIP3 H223940 1.678 2.116 3.133 1.0043 1.3055 0.6228 + 461TIP3 OH223941 6.145 6.371 3.495 -0.5076 -0.3327 -0.5284 + 461TIP3 H123942 6.172 6.309 3.427 1.1762 -0.7355 0.4374 + 461TIP3 H223943 6.162 6.458 3.457 1.6241 -0.5700 -0.2110 + 462TIP3 OH223944 5.017 0.380 7.928 -0.0048 -0.8116 -0.0730 + 462TIP3 H123945 5.080 0.411 7.992 0.5923 -0.7984 -0.6602 + 462TIP3 H223946 4.940 0.357 7.980 0.1565 0.0141 0.5500 + 463TIP3 OH223947 7.496 2.074 3.050 -0.2832 0.2072 -0.0909 + 463TIP3 H123948 7.568 2.136 3.063 -0.2823 -0.0369 1.2223 + 463TIP3 H223949 7.504 2.013 3.123 0.3724 -2.0221 -1.9163 + 464TIP3 OH223950 6.159 5.446 3.167 -0.8319 0.3889 0.3720 + 464TIP3 H123951 6.142 5.355 3.191 -3.9640 0.5253 -0.8374 + 464TIP3 H223952 6.086 5.495 3.205 -0.3644 2.0854 -0.7987 + 465TIP3 OH223953 4.278 2.485 0.176 -0.4987 -0.2506 0.2930 + 465TIP3 H123954 4.282 2.545 0.101 2.0188 -1.8698 -0.9844 + 465TIP3 H223955 4.217 2.528 0.236 0.6268 3.2724 -0.7793 + 466TIP3 OH223956 0.921 3.999 1.172 0.4300 -0.4167 -0.3331 + 466TIP3 H123957 0.994 3.995 1.234 0.5181 -0.7095 -0.4532 + 466TIP3 H223958 0.843 4.008 1.228 0.4739 -1.0925 -0.1593 + 467TIP3 OH223959 7.072 4.329 9.855 0.3772 -0.4292 -0.3298 + 467TIP3 H123960 7.167 4.327 9.840 0.3217 -0.1695 -0.7488 + 467TIP3 H223961 7.036 4.361 9.772 -0.0245 0.1601 0.0609 + 468TIP3 OH223962 6.113 6.428 9.439 -0.3980 -0.3566 0.0743 + 468TIP3 H123963 6.125 6.335 9.460 -0.2552 -0.4878 -0.5556 + 468TIP3 H223964 6.079 6.467 9.519 -2.0465 -1.2751 -0.1297 + 469TIP3 OH223965 6.214 5.482 3.516 -0.1579 0.3498 0.2807 + 469TIP3 H123966 6.130 5.483 3.470 -0.2452 -0.4613 0.3955 + 469TIP3 H223967 6.210 5.556 3.577 -0.0661 1.4003 -0.9469 + 470TIP3 OH223968 2.724 7.042 8.288 0.1830 0.6166 0.4374 + 470TIP3 H123969 2.731 7.089 8.205 0.5250 1.2038 0.7909 + 470TIP3 H223970 2.792 6.976 8.284 1.4521 1.8504 1.0080 + 471TIP3 OH223971 3.647 3.852 2.281 -0.1094 -0.4241 0.4133 + 471TIP3 H123972 3.594 3.794 2.335 -0.5609 -0.9938 -0.6109 + 471TIP3 H223973 3.602 3.937 2.286 -1.1779 -0.9154 -0.4907 + 472TIP3 OH223974 5.123 1.927 0.643 -0.6785 -0.4067 0.0189 + 472TIP3 H123975 5.107 1.904 0.735 0.1221 1.2779 0.6214 + 472TIP3 H223976 5.036 1.938 0.605 -1.0165 -0.1903 0.8459 + 473TIP3 OH223977 3.034 0.693 6.613 -0.1760 0.0514 -0.3458 + 473TIP3 H123978 3.123 0.729 6.605 -1.0624 2.1167 -1.4204 + 473TIP3 H223979 3.038 0.611 6.565 1.6691 -0.9775 1.3832 + 474TIP3 OH223980 1.382 4.059 0.325 0.1523 -0.3538 -0.2898 + 474TIP3 H123981 1.377 4.136 0.382 -0.6206 0.1284 -0.9808 + 474TIP3 H223982 1.318 4.077 0.256 1.4075 -0.6977 -1.5788 + 475TIP3 OH223983 6.776 3.760 1.745 -0.1371 -0.6162 1.0552 + 475TIP3 H123984 6.824 3.842 1.749 0.7524 -0.9791 -0.7584 + 475TIP3 H223985 6.698 3.780 1.692 -1.0951 -0.4570 2.4679 + 476TIP3 OH223986 7.264 0.955 0.806 0.2260 0.3907 0.4238 + 476TIP3 H123987 7.240 0.884 0.864 0.7160 -0.2565 -0.1513 + 476TIP3 H223988 7.227 1.033 0.847 1.0994 0.0553 1.9500 + 477TIP3 OH223989 6.805 2.132 1.630 -0.1938 -0.1816 -0.0499 + 477TIP3 H123990 6.802 2.142 1.725 -1.0277 -1.0303 0.0201 + 477TIP3 H223991 6.884 2.080 1.614 0.5897 0.9229 0.0673 + 478TIP3 OH223992 4.913 5.053 7.864 0.8655 -1.0206 0.4096 + 478TIP3 H123993 4.912 5.096 7.950 0.6266 2.6204 -1.2641 + 478TIP3 H223994 4.822 5.026 7.851 0.3258 0.7330 0.2985 + 479TIP3 OH223995 0.187 0.717 0.125 -0.3952 0.4767 0.4288 + 479TIP3 H123996 0.261 0.727 0.186 -0.8649 -0.0724 1.1071 + 479TIP3 H223997 0.144 0.803 0.126 0.1427 0.7582 0.1357 + 480TIP3 OH223998 7.254 1.006 1.724 0.9866 -0.7172 0.1941 + 480TIP3 H123999 7.281 1.023 1.814 -0.4524 -0.4718 0.6189 + 480TIP3 H224000 7.160 0.988 1.731 0.7385 -0.1456 -1.3210 + 481TIP3 OH224001 4.549 6.381 1.821 0.1064 0.5942 -0.3679 + 481TIP3 H124002 4.520 6.450 1.761 -1.1592 0.4282 0.0115 + 481TIP3 H224003 4.588 6.314 1.765 -2.3680 -0.2330 -1.2363 + 482TIP3 OH224004 6.959 4.429 1.661 0.0023 0.3092 0.1305 + 482TIP3 H124005 6.864 4.416 1.663 0.3157 -2.6652 0.9576 + 482TIP3 H224006 6.971 4.523 1.652 -3.0243 0.9890 1.9768 + 483TIP3 OH224007 3.881 2.717 9.114 -0.0930 -0.0421 0.0771 + 483TIP3 H124008 3.903 2.637 9.066 -0.1056 1.4764 -2.6905 + 483TIP3 H224009 3.800 2.748 9.072 0.1359 1.6249 0.8066 + 484TIP3 OH224010 5.535 1.398 7.339 0.4477 0.4288 -0.4648 + 484TIP3 H124011 5.470 1.460 7.373 -0.2682 -0.9772 0.8221 + 484TIP3 H224012 5.613 1.414 7.392 0.3140 0.3381 -0.2394 + 485TIP3 OH224013 4.750 6.931 8.870 0.6175 0.1230 -0.5485 + 485TIP3 H124014 4.824 6.873 8.890 0.3110 -0.0010 0.2610 + 485TIP3 H224015 4.683 6.908 8.934 -0.9126 -1.1414 -2.4618 + 486TIP3 OH224016 5.595 4.826 9.283 -0.0026 -0.1132 -0.2565 + 486TIP3 H124017 5.682 4.787 9.288 -0.7125 -1.5661 3.0446 + 486TIP3 H224018 5.537 4.752 9.262 -0.9055 -0.1517 2.1427 + 487TIP3 OH224019 7.150 3.989 0.725 0.5996 -0.1319 -0.3376 + 487TIP3 H124020 7.105 3.916 0.682 2.1804 -0.7079 -1.0880 + 487TIP3 H224021 7.092 4.014 0.797 -0.4913 -1.4056 -0.7343 + 488TIP3 OH224022 4.019 0.835 1.906 0.1576 0.4035 0.1760 + 488TIP3 H124023 4.001 0.915 1.955 -0.1929 0.2821 0.2482 + 488TIP3 H224024 3.974 0.847 1.822 0.4264 0.4435 0.0345 + 489TIP3 OH224025 5.426 3.535 7.910 -0.1887 -0.2363 0.4628 + 489TIP3 H124026 5.492 3.530 7.841 -0.8436 -4.2178 -0.1267 + 489TIP3 H224027 5.369 3.607 7.884 1.1787 0.1657 -1.6427 + 490TIP3 OH224028 4.313 3.618 9.605 -0.0558 0.5414 -0.0625 + 490TIP3 H124029 4.393 3.581 9.644 0.1960 0.2834 -0.7905 + 490TIP3 H224030 4.242 3.566 9.642 0.0830 0.9618 0.8138 + 491TIP3 OH224031 4.471 7.175 0.995 0.2413 -0.4705 0.0965 + 491TIP3 H124032 4.458 7.103 0.932 -2.5053 -0.4163 0.4728 + 491TIP3 H224033 4.507 7.132 1.072 -1.8883 -1.6664 0.5245 + 492TIP3 OH224034 3.699 5.668 8.785 0.2200 -0.7138 -0.0790 + 492TIP3 H124035 3.711 5.763 8.779 0.7503 -0.7280 0.6645 + 492TIP3 H224036 3.614 5.653 8.744 0.1747 0.0686 -0.3032 + 493TIP3 OH224037 5.672 4.772 1.484 -0.3188 -0.0113 0.4443 + 493TIP3 H124038 5.711 4.749 1.568 -0.7268 1.0311 0.9372 + 493TIP3 H224039 5.583 4.800 1.506 -1.5202 -2.6168 -0.6723 + 494TIP3 OH224040 6.426 1.714 1.702 0.5189 -0.1930 -0.2366 + 494TIP3 H124041 6.413 1.783 1.767 -0.4392 0.2727 -0.9114 + 494TIP3 H224042 6.356 1.726 1.639 2.3989 0.4584 -2.3290 + 495TIP3 OH224043 6.651 0.437 0.904 -0.6986 -0.1827 0.3359 + 495TIP3 H124044 6.590 0.509 0.920 0.7947 1.0319 0.7070 + 495TIP3 H224045 6.642 0.419 0.811 0.1540 1.6755 -0.1434 + 496TIP3 OH224046 2.171 1.193 1.894 -0.4632 0.0128 0.3442 + 496TIP3 H124047 2.081 1.226 1.896 -0.1605 0.8302 0.8581 + 496TIP3 H224048 2.189 1.178 1.801 -1.6969 -1.8138 0.3262 + 497TIP3 OH224049 1.007 1.063 1.929 0.2430 -0.0674 0.2935 + 497TIP3 H124050 0.970 0.994 1.874 0.6502 -1.1082 1.2962 + 497TIP3 H224051 0.980 1.040 2.018 0.2460 1.1687 0.6411 + 498TIP3 OH224052 1.839 6.233 1.596 0.4152 -0.0444 -0.0314 + 498TIP3 H124053 1.902 6.248 1.666 -0.6777 -1.0329 1.2076 + 498TIP3 H224054 1.799 6.319 1.581 1.0561 0.2909 0.1418 + 499TIP3 OH224055 4.066 2.401 10.084 0.1608 0.5578 -0.0931 + 499TIP3 H124056 3.997 2.461 10.058 -1.1125 -1.0532 -0.5416 + 499TIP3 H224057 4.059 2.396 10.180 0.6949 1.5642 0.0181 + 500TIP3 OH224058 7.119 1.525 2.855 0.1790 -0.0106 -0.5458 + 500TIP3 H124059 7.039 1.489 2.893 0.2282 -0.0226 -0.4549 + 500TIP3 H224060 7.168 1.560 2.929 0.1306 0.2468 -0.6306 + 501TIP3 OH224061 1.262 4.678 6.920 -0.2789 -0.3432 -0.2875 + 501TIP3 H124062 1.298 4.590 6.909 0.8564 -0.0165 0.6788 + 501TIP3 H224063 1.336 4.732 6.947 -0.9676 0.9142 -0.7862 + 502TIP3 OH224064 5.986 6.709 9.270 -0.0524 0.1985 -0.2488 + 502TIP3 H124065 5.948 6.783 9.316 0.6634 -0.4344 1.4590 + 502TIP3 H224066 5.911 6.658 9.239 -0.5418 1.3868 -1.0896 + 503TIP3 OH224067 1.283 5.610 9.285 -0.4198 -0.2817 -0.6212 + 503TIP3 H124068 1.225 5.534 9.285 0.3835 -0.9240 -1.6984 + 503TIP3 H224069 1.367 5.576 9.318 0.4480 -0.3165 -2.7013 + 504TIP3 OH224070 6.463 1.993 0.257 0.3098 -0.5121 0.3886 + 504TIP3 H124071 6.441 1.983 0.164 2.2993 0.9004 -0.3292 + 504TIP3 H224072 6.550 1.954 0.265 1.3950 1.8058 0.9436 + 505TIP3 OH224073 6.240 6.589 1.655 0.4401 -0.3319 0.4155 + 505TIP3 H124074 6.216 6.547 1.737 -1.0253 -0.6357 -0.1375 + 505TIP3 H224075 6.335 6.589 1.655 0.5915 2.1330 3.3505 + 506TIP3 OH224076 4.381 5.323 0.536 -0.4071 0.6027 -0.1205 + 506TIP3 H124077 4.467 5.296 0.567 -1.4039 -1.7837 0.8570 + 506TIP3 H224078 4.325 5.247 0.552 -2.7633 2.1540 -0.4604 + 507TIP3 OH224079 0.391 6.247 0.100 -0.2347 -0.2182 0.3686 + 507TIP3 H124080 0.360 6.238 0.010 -1.8947 4.3975 0.2312 + 507TIP3 H224081 0.313 6.229 0.153 -0.4783 1.4251 0.5939 + 508TIP3 OH224082 5.818 4.619 2.533 0.7638 0.6966 -0.7869 + 508TIP3 H124083 5.730 4.590 2.510 0.9070 0.7436 -1.4164 + 508TIP3 H224084 5.874 4.544 2.513 0.5760 -0.3231 2.1209 + 509TIP3 OH224085 1.756 5.849 7.355 -0.7633 0.4360 -0.2041 + 509TIP3 H124086 1.770 5.778 7.293 1.1290 2.5021 -2.3235 + 509TIP3 H224087 1.838 5.853 7.406 -1.7745 -0.3657 1.5703 + 510TIP3 OH224088 3.338 0.443 2.526 0.1502 -0.0143 -0.4361 + 510TIP3 H124089 3.258 0.462 2.575 0.6504 -0.4499 0.5789 + 510TIP3 H224090 3.409 0.458 2.588 0.8596 0.2724 -1.2955 + 511TIP3 OH224091 3.621 4.236 8.827 -0.4800 0.0510 -0.3415 + 511TIP3 H124092 3.608 4.159 8.771 1.5173 0.2120 -1.1173 + 511TIP3 H224093 3.591 4.309 8.773 0.8735 0.1407 -1.0165 + 512TIP3 OH224094 1.819 1.069 1.471 -0.4509 0.1698 0.0323 + 512TIP3 H124095 1.846 1.100 1.384 -0.5559 0.3699 0.0679 + 512TIP3 H224096 1.836 0.975 1.470 -1.3655 -0.0077 -0.5595 + 513TIP3 OH224097 6.000 6.052 2.653 0.4339 0.4242 0.1014 + 513TIP3 H124098 6.065 6.101 2.604 1.7643 -1.0510 0.3235 + 513TIP3 H224099 6.007 6.085 2.743 0.6241 0.5076 0.0548 + 514TIP3 OH224100 4.985 7.384 1.060 0.0150 0.2068 0.0325 + 514TIP3 H124101 4.900 7.392 1.017 0.3464 -0.9077 -0.9002 + 514TIP3 H224102 5.043 7.438 1.007 0.3408 -0.8576 -0.7492 + 515TIP3 OH224103 2.084 0.501 8.422 -0.1049 -0.8090 0.3468 + 515TIP3 H124104 2.151 0.495 8.354 -1.3997 1.6220 -1.2856 + 515TIP3 H224105 2.012 0.446 8.391 -1.2245 1.2904 -1.0693 + 516TIP3 OH224106 2.139 1.802 9.547 -1.0655 0.1206 -0.1628 + 516TIP3 H124107 2.193 1.832 9.474 -1.5192 1.4752 0.0172 + 516TIP3 H224108 2.098 1.722 9.516 1.5770 -1.3913 -0.0447 + 517TIP3 OH224109 7.394 4.000 0.152 -0.1298 0.5971 -0.3718 + 517TIP3 H124110 7.404 4.018 0.059 -1.3944 -0.4640 -0.7484 + 517TIP3 H224111 7.303 3.971 0.161 0.1358 0.1511 1.0979 + 518TIP3 OH224112 0.758 7.521 0.594 0.4810 0.1674 0.0324 + 518TIP3 H124113 0.733 7.441 0.641 0.2422 -0.6224 -1.3800 + 518TIP3 H224114 0.694 7.586 0.623 0.0956 -0.4022 0.4904 + 519TIP3 OH224115 5.123 5.120 2.765 -1.1353 -0.0473 0.2318 + 519TIP3 H124116 5.198 5.155 2.812 -0.2587 -0.1457 -1.0664 + 519TIP3 H224117 5.155 5.040 2.722 -2.2257 -0.6150 0.4159 + 520TIP3 OH224118 3.363 4.094 1.474 -0.0353 -0.6357 -0.1671 + 520TIP3 H124119 3.329 4.158 1.411 2.7973 0.5460 -0.6574 + 520TIP3 H224120 3.387 4.018 1.421 -1.6735 -1.4310 0.1653 + 521TIP3 OH224121 1.298 4.025 1.837 -0.2942 -0.1269 -0.7784 + 521TIP3 H124122 1.207 3.997 1.847 -0.4505 0.6381 0.0548 + 521TIP3 H224123 1.297 4.118 1.859 0.6930 -0.1106 -0.7586 + 522TIP3 OH224124 7.078 6.565 9.666 0.3103 0.2041 0.1551 + 522TIP3 H124125 7.033 6.485 9.692 1.0004 -0.1404 0.3091 + 522TIP3 H224126 7.018 6.635 9.691 -0.1427 -0.2450 0.3479 + 523TIP3 OH224127 3.074 6.344 10.089 0.1152 -1.0412 0.0865 + 523TIP3 H124128 3.039 6.320 10.175 1.0231 0.4575 0.9141 + 523TIP3 H224129 3.169 6.334 10.098 0.2089 -1.0367 -0.8011 + 524TIP3 OH224130 7.078 5.248 9.833 -0.0935 -0.7213 -0.2984 + 524TIP3 H124131 7.130 5.296 9.898 1.1073 -0.3538 -1.4671 + 524TIP3 H224132 7.119 5.162 9.827 -1.4227 -1.4669 0.8226 + 525TIP3 OH224133 1.421 5.796 9.535 -0.4932 -0.2734 0.1885 + 525TIP3 H124134 1.341 5.816 9.487 0.9062 -0.0971 -2.2785 + 525TIP3 H224135 1.491 5.826 9.477 1.3700 -0.6090 2.1478 + 526TIP3 OH224136 6.797 3.595 2.484 -0.0016 0.2076 -0.4504 + 526TIP3 H124137 6.731 3.558 2.426 1.2862 -1.1788 -1.0853 + 526TIP3 H224138 6.796 3.539 2.561 1.2507 -0.5982 -0.9873 + 527TIP3 OH224139 5.108 7.225 0.411 0.4283 0.1358 0.0229 + 527TIP3 H124140 5.132 7.206 0.502 0.8589 0.5335 -0.0007 + 527TIP3 H224141 5.042 7.294 0.418 1.2384 0.9339 0.0106 + 528TIP3 OH224142 1.999 4.556 0.514 -0.2554 0.5015 -0.1051 + 528TIP3 H124143 1.979 4.614 0.587 -1.5964 1.9097 -1.5394 + 528TIP3 H224144 2.036 4.613 0.447 -0.8930 -0.4189 -1.2676 + 529TIP3 OH224145 2.753 4.953 8.734 -0.2026 -0.1574 -0.0664 + 529TIP3 H124146 2.731 5.037 8.694 1.3218 1.2156 1.7947 + 529TIP3 H224147 2.722 4.960 8.824 -2.3377 -2.6497 -0.4874 + 530TIP3 OH224148 3.973 1.152 2.992 -0.0969 0.0821 0.5769 + 530TIP3 H124149 4.058 1.191 3.014 0.3525 -0.1833 -0.5949 + 530TIP3 H224150 3.957 1.088 3.061 1.3801 -0.9112 0.0550 + 531TIP3 OH224151 4.317 1.831 7.258 -0.3088 -0.5099 0.2050 + 531TIP3 H124152 4.411 1.818 7.274 -0.0583 1.1195 0.2010 + 531TIP3 H224153 4.312 1.864 7.169 -0.9622 -1.1658 -0.0118 + 532TIP3 OH224154 4.934 1.172 2.055 0.2633 -0.3913 0.0016 + 532TIP3 H124155 4.943 1.077 2.046 -1.7964 -0.7310 1.1053 + 532TIP3 H224156 4.982 1.194 2.135 0.5337 -0.5138 -0.1237 + 533TIP3 OH224157 1.998 3.967 2.620 -0.1404 0.0176 0.4096 + 533TIP3 H124158 2.034 3.899 2.677 0.0752 -0.1476 0.0786 + 533TIP3 H224159 2.028 4.049 2.660 -0.1609 -0.0911 0.6485 + 534TIP3 OH224160 5.469 4.122 3.320 0.2649 -0.0262 0.3462 + 534TIP3 H124161 5.396 4.064 3.302 -0.8795 1.0684 1.3256 + 534TIP3 H224162 5.521 4.121 3.239 -1.6695 0.3914 -0.9516 + 535TIP3 OH224163 7.225 5.289 9.582 -0.4096 0.4852 0.0232 + 535TIP3 H124164 7.196 5.213 9.532 0.6484 0.6432 -0.8604 + 535TIP3 H224165 7.185 5.278 9.668 0.0679 -1.3003 0.0568 + 536TIP3 OH224166 5.091 3.259 6.750 -0.0322 0.1573 -0.0533 + 536TIP3 H124167 5.107 3.322 6.820 -1.4131 0.7411 -0.2218 + 536TIP3 H224168 5.131 3.178 6.780 0.2864 0.6699 0.9408 + 537TIP3 OH224169 1.965 3.407 9.626 0.3170 -0.2622 -0.4570 + 537TIP3 H124170 1.909 3.477 9.658 1.5617 0.4419 0.2441 + 537TIP3 H224171 1.980 3.428 9.534 0.3459 0.1693 -0.3543 + 538TIP3 OH224172 0.230 5.865 9.414 -0.0558 0.2747 -0.4302 + 538TIP3 H124173 0.301 5.924 9.438 -0.8625 0.7342 0.9586 + 538TIP3 H224174 0.155 5.896 9.465 -0.3979 -2.2114 0.7109 + 539TIP3 OH224175 2.722 6.454 9.050 0.0079 -0.0067 -0.2309 + 539TIP3 H124176 2.710 6.382 8.989 -0.2071 1.0931 -1.5467 + 539TIP3 H224177 2.786 6.422 9.113 -0.3171 -1.4382 -0.6035 + 540TIP3 OH224178 3.756 5.096 9.090 -0.3203 -0.1865 0.2339 + 540TIP3 H124179 3.661 5.087 9.103 -0.2912 -0.2088 0.4402 + 540TIP3 H224180 3.794 5.038 9.156 -0.1714 -0.7077 -0.2983 + 541TIP3 OH224181 0.139 6.336 2.781 -0.1702 0.6263 -0.5870 + 541TIP3 H124182 0.172 6.259 2.735 -2.4258 0.8689 -2.8146 + 541TIP3 H224183 0.218 6.378 2.817 1.3343 -1.5048 -1.1769 + 542TIP3 OH224184 0.845 6.715 0.065 -0.5361 0.4883 -0.1150 + 542TIP3 H124185 0.786 6.752 0.130 0.1165 0.4679 0.4946 + 542TIP3 H224186 0.799 6.727 -0.018 -1.3796 0.5014 0.3438 + 543TIP3 OH224187 1.159 5.034 9.912 -0.3307 0.0336 0.0460 + 543TIP3 H124188 1.159 5.113 9.858 -4.6169 0.3475 0.1935 + 543TIP3 H224189 1.179 5.065 10.000 -0.7261 0.7452 -0.1122 + 544TIP3 OH224190 1.406 5.075 7.121 0.3967 0.0582 -0.1090 + 544TIP3 H124191 1.443 5.022 7.051 1.2105 -0.2865 0.5645 + 544TIP3 H224192 1.392 5.013 7.193 0.6471 0.6097 0.4229 + 545TIP3 OH224193 2.175 6.981 6.934 0.3000 -0.8248 -0.4045 + 545TIP3 H124194 2.133 6.909 6.886 1.4101 -1.5892 -0.2528 + 545TIP3 H224195 2.257 6.944 6.967 -1.0052 -0.8066 3.3492 + 546TIP3 OH224196 7.524 3.948 9.200 0.7581 0.2645 -0.5262 + 546TIP3 H124197 7.464 3.962 9.274 1.4156 -0.8264 0.2454 + 546TIP3 H224198 7.534 4.034 9.160 -1.2820 0.4964 -0.6481 + 547TIP3 OH224199 6.541 3.185 2.776 0.1297 -0.4436 -0.5300 + 547TIP3 H124200 6.500 3.269 2.797 -0.7571 -1.4530 2.1584 + 547TIP3 H224201 6.630 3.193 2.810 0.1756 -0.4859 -0.6382 + 548TIP3 OH224202 0.531 4.555 0.269 0.1340 0.3855 -0.4658 + 548TIP3 H124203 0.527 4.562 0.173 1.1672 0.4587 -0.5112 + 548TIP3 H224204 0.463 4.615 0.300 -1.6528 -1.1606 -1.1772 + 549TIP3 OH224205 6.439 5.923 9.380 -0.1810 0.4053 0.6256 + 549TIP3 H124206 6.461 5.945 9.290 -1.3585 -1.0550 -0.0802 + 549TIP3 H224207 6.343 5.929 9.383 -0.4248 -2.2508 0.9255 + 550TIP3 OH224208 7.074 1.796 8.029 -0.2299 0.5655 0.2076 + 550TIP3 H124209 7.059 1.890 8.014 0.2206 0.3751 -1.5945 + 550TIP3 H224210 7.005 1.753 7.978 1.2183 -0.1174 -1.2528 + 551TIP3 OH224211 5.145 1.651 2.492 -0.3582 0.1160 0.1761 + 551TIP3 H124212 5.097 1.568 2.484 1.3369 -0.7158 -3.2769 + 551TIP3 H224213 5.090 1.714 2.446 -0.1479 0.1605 -0.0121 + 552TIP3 OH224214 6.739 3.504 8.107 -0.3661 0.0172 0.0482 + 552TIP3 H124215 6.737 3.415 8.141 0.4090 -0.0451 -0.0506 + 552TIP3 H224216 6.743 3.559 8.185 -0.7174 -0.0384 0.1064 + 553TIP3 OH224217 7.286 6.586 2.149 -0.2036 0.3300 0.0843 + 553TIP3 H124218 7.260 6.671 2.183 3.0788 1.2567 0.6596 + 553TIP3 H224219 7.209 6.530 2.159 -2.3632 3.1192 -0.0412 + 554TIP3 OH224220 0.479 3.717 7.225 0.0792 0.4201 0.0031 + 554TIP3 H124221 0.493 3.802 7.267 1.4715 0.6395 -0.8440 + 554TIP3 H224222 0.567 3.681 7.216 -0.5324 -1.3595 0.8021 + 555TIP3 OH224223 1.912 4.883 0.904 -0.2651 -0.2428 -0.1546 + 555TIP3 H124224 1.842 4.823 0.930 1.1243 -1.4726 0.9095 + 555TIP3 H224225 1.890 4.966 0.948 -1.4621 -0.3581 -0.5025 + 556TIP3 OH224226 0.529 4.329 7.290 -0.2052 -0.0322 0.0439 + 556TIP3 H124227 0.614 4.302 7.253 0.2309 -0.0501 1.0364 + 556TIP3 H224228 0.465 4.301 7.224 0.5849 0.3743 -0.9259 + 557TIP3 OH224229 3.323 4.074 2.573 -0.1522 -0.1243 0.0594 + 557TIP3 H124230 3.229 4.088 2.572 -0.5384 -2.3725 0.2037 + 557TIP3 H224231 3.335 3.984 2.542 1.9813 0.2430 -0.3740 + 558TIP3 OH224232 6.707 2.082 9.645 -0.3685 0.6742 0.0025 + 558TIP3 H124233 6.669 2.115 9.726 -2.1613 0.5295 -0.7292 + 558TIP3 H224234 6.635 2.085 9.582 0.1020 -2.0731 -0.7881 + 559TIP3 OH224235 1.650 0.142 8.171 0.5808 0.8265 0.1201 + 559TIP3 H124236 1.622 0.200 8.243 0.6554 -0.3876 1.1610 + 559TIP3 H224237 1.731 0.102 8.203 0.5223 0.1316 -0.5764 + 560TIP3 OH224238 5.219 3.785 8.442 -0.2855 -0.2569 -1.0074 + 560TIP3 H124239 5.163 3.833 8.502 -0.4523 -2.1377 0.4267 + 560TIP3 H224240 5.271 3.853 8.398 -0.5293 1.2285 0.8690 + 561TIP3 OH224241 4.536 4.623 9.996 0.6167 0.0614 1.0282 + 561TIP3 H124242 4.584 4.551 9.955 -0.3485 0.4259 -0.8284 + 561TIP3 H224243 4.570 4.702 9.955 -1.9074 0.2961 -0.8508 + 562TIP3 OH224244 6.405 4.870 1.654 -0.1502 0.3210 0.0832 + 562TIP3 H124245 6.323 4.855 1.608 0.9928 -1.9534 -1.4318 + 562TIP3 H224246 6.402 4.812 1.730 0.3971 -0.4946 -0.4992 + 563TIP3 OH224247 1.521 3.559 2.846 0.1098 -0.3190 0.2204 + 563TIP3 H124248 1.472 3.552 2.764 -0.0749 -1.3389 0.4084 + 563TIP3 H224249 1.495 3.482 2.896 1.6229 -0.6940 0.4829 + 564TIP3 OH224250 5.054 4.647 2.661 -0.2008 0.0004 -0.0553 + 564TIP3 H124251 5.021 4.564 2.694 2.3415 -0.7473 0.8524 + 564TIP3 H224252 5.015 4.713 2.719 0.0477 -0.8367 1.1001 + 565TIP3 OH224253 0.318 0.830 2.754 0.7345 -0.1923 0.4335 + 565TIP3 H124254 0.243 0.833 2.814 0.7772 0.0361 0.4757 + 565TIP3 H224255 0.376 0.899 2.786 0.3472 0.5420 -0.4129 + 566TIP3 OH224256 3.428 7.006 0.034 0.3730 -0.7017 -0.1513 + 566TIP3 H124257 3.371 7.013 0.110 1.6232 1.0335 0.6814 + 566TIP3 H224258 3.383 6.944 -0.024 -3.6288 2.2780 -0.6698 + 567TIP3 OH224259 3.884 2.478 1.238 -0.3797 0.0083 -0.4490 + 567TIP3 H124260 3.792 2.492 1.215 -0.7256 1.4304 1.4807 + 567TIP3 H224261 3.913 2.563 1.271 1.0906 -0.8826 0.6662 + 568TIP3 OH224262 3.613 4.685 8.357 -0.5446 -0.2602 0.4577 + 568TIP3 H124263 3.642 4.775 8.365 -0.4884 -0.4658 3.5363 + 568TIP3 H224264 3.518 4.691 8.347 -0.5204 0.1320 0.4651 + 569TIP3 OH224265 0.404 2.424 2.616 -0.2676 -0.0476 0.6041 + 569TIP3 H124266 0.383 2.423 2.709 1.5574 2.7437 1.1831 + 569TIP3 H224267 0.500 2.415 2.612 -0.2499 0.4380 -0.9322 + 570TIP3 OH224268 4.734 6.519 9.855 0.2825 0.3027 -0.9763 + 570TIP3 H124269 4.732 6.553 9.766 0.6357 -0.7449 -1.3915 + 570TIP3 H224270 4.826 6.525 9.882 0.1838 0.5804 -0.6914 + 571TIP3 OH224271 3.997 1.846 8.343 -0.4164 -0.0673 0.0827 + 571TIP3 H124272 3.967 1.893 8.421 -0.1688 -0.6664 0.5501 + 571TIP3 H224273 4.080 1.805 8.371 0.4746 0.9544 -0.9515 + 572TIP3 OH224274 2.803 1.480 0.974 0.4660 0.2346 0.4709 + 572TIP3 H124275 2.785 1.574 0.975 -0.3129 0.0972 0.3175 + 572TIP3 H224276 2.744 1.444 1.041 -0.5085 -0.3474 -0.6693 + 573TIP3 OH224277 0.218 4.844 1.711 -0.4050 -0.3181 0.9227 + 573TIP3 H124278 0.211 4.759 1.668 2.0173 -0.0338 -0.2086 + 573TIP3 H224279 0.191 4.907 1.645 3.9286 0.1731 -0.7660 + 574TIP3 OH224280 6.256 4.673 9.481 0.2162 -0.6430 0.0427 + 574TIP3 H124281 6.185 4.628 9.437 -0.3284 1.0842 -0.9564 + 574TIP3 H224282 6.257 4.637 9.570 -2.7173 0.1178 0.4742 + 575TIP3 OH224283 1.128 5.529 1.706 0.3413 0.0339 -0.3930 + 575TIP3 H124284 1.179 5.570 1.636 0.5292 -2.1451 -1.6179 + 575TIP3 H224285 1.177 5.549 1.786 -0.2404 3.1576 -0.6739 + 576TIP3 OH224286 4.088 2.715 1.327 -0.4465 -0.3939 0.2550 + 576TIP3 H124287 4.071 2.809 1.327 -0.8188 -0.4570 -0.1168 + 576TIP3 H224288 4.167 2.705 1.274 -0.6966 -0.3364 -0.1336 + 577TIP3 OH224289 2.171 3.709 0.058 0.1686 -0.6294 0.1202 + 577TIP3 H124290 2.192 3.670 0.142 -0.3614 0.4166 0.7640 + 577TIP3 H224291 2.236 3.780 0.048 -0.6061 0.1298 0.3165 + 578TIP3 OH224292 6.741 0.932 7.873 0.2431 -0.2666 0.2488 + 578TIP3 H124293 6.758 0.843 7.904 -2.2043 -0.5398 1.0214 + 578TIP3 H224294 6.731 0.984 7.953 -0.2415 0.2782 -0.1548 + 579TIP3 OH224295 5.247 4.116 9.189 -0.0789 -0.3671 0.0271 + 579TIP3 H124296 5.213 4.132 9.276 -2.6127 1.8015 -1.2227 + 579TIP3 H224297 5.209 4.031 9.164 -1.0610 -0.0217 0.2941 + 580TIP3 OH224298 6.004 2.226 9.322 0.1050 -0.4428 -0.0045 + 580TIP3 H124299 6.033 2.317 9.319 0.5333 -0.5980 -0.7376 + 580TIP3 H224300 5.909 2.230 9.309 0.1832 -0.1304 -0.5124 + 581TIP3 OH224301 1.918 0.264 0.957 -0.0880 0.0111 -0.1094 + 581TIP3 H124302 1.858 0.335 0.981 0.0502 0.2518 -0.4706 + 581TIP3 H224303 1.931 0.274 0.863 -1.2686 -1.4038 -0.4689 + 582TIP3 OH224304 0.603 5.874 9.185 0.5929 -0.1520 0.2373 + 582TIP3 H124305 0.644 5.833 9.262 1.0244 1.1005 0.7062 + 582TIP3 H224306 0.565 5.801 9.136 2.5243 -1.2781 0.3084 + 583TIP3 OH224307 1.528 4.267 1.442 -0.3852 -0.1452 -0.1943 + 583TIP3 H124308 1.510 4.252 1.535 0.2228 1.1448 0.1539 + 583TIP3 H224309 1.443 4.254 1.399 -0.7109 -0.5784 0.5597 + 584TIP3 OH224310 1.106 4.225 9.095 -0.0888 0.1093 -0.0014 + 584TIP3 H124311 1.182 4.180 9.131 1.1518 0.9972 -1.3774 + 584TIP3 H224312 1.131 4.246 9.005 -1.8206 0.7843 -0.3678 + 585TIP3 OH224313 2.303 7.205 1.439 -0.0589 0.8352 -0.9692 + 585TIP3 H124314 2.362 7.273 1.471 0.3302 -0.5307 1.4461 + 585TIP3 H224315 2.358 7.151 1.381 0.1549 1.4075 -1.3079 + 586TIP3 OH224316 3.450 7.439 7.525 -0.1517 0.5259 0.0393 + 586TIP3 H124317 3.437 7.345 7.523 -1.0190 0.6333 0.2701 + 586TIP3 H224318 3.362 7.476 7.515 0.2518 1.3145 -0.8689 + 587TIP3 OH224319 6.277 3.928 9.565 0.1948 0.2131 -0.0809 + 587TIP3 H124320 6.358 3.956 9.524 0.3465 0.4713 0.4029 + 587TIP3 H224321 6.232 3.879 9.496 1.4881 -1.3487 0.1171 + 588TIP3 OH224322 6.068 2.132 1.576 0.5052 -0.2871 0.5893 + 588TIP3 H124323 6.073 2.203 1.640 0.5166 0.1972 0.0580 + 588TIP3 H224324 5.978 2.135 1.544 1.2658 1.4915 -1.6538 + 589TIP3 OH224325 1.388 6.839 7.560 0.1193 0.2145 -1.0792 + 589TIP3 H124326 1.362 6.818 7.471 0.6987 0.2017 -1.2530 + 589TIP3 H224327 1.463 6.782 7.578 -0.8414 -0.7776 -0.0790 + 590TIP3 OH224328 5.552 1.562 2.977 -0.9675 0.5943 0.3753 + 590TIP3 H124329 5.517 1.542 3.064 -2.2954 -1.5314 -0.5927 + 590TIP3 H224330 5.490 1.625 2.940 -1.6202 -0.1589 0.1652 + 591TIP3 OH224331 4.205 6.216 0.007 0.0081 0.2744 0.3122 + 591TIP3 H124332 4.233 6.293 -0.042 1.3630 1.0022 2.0892 + 591TIP3 H224333 4.204 6.245 0.098 0.7156 -1.8445 1.0664 + 592TIP3 OH224334 2.165 5.962 9.212 0.2083 -0.0129 0.0129 + 592TIP3 H124335 2.203 5.931 9.294 1.5417 0.1230 -0.5394 + 592TIP3 H224336 2.191 6.054 9.206 -2.0431 0.7279 0.6627 + 593TIP3 OH224337 5.444 4.774 2.077 -0.5227 0.0644 0.1533 + 593TIP3 H124338 5.365 4.828 2.080 -0.1731 0.7101 -1.2960 + 593TIP3 H224339 5.419 4.692 2.119 -2.0930 0.1090 -0.6266 + 594TIP3 OH224340 7.014 6.646 2.450 0.2587 0.1018 -0.0894 + 594TIP3 H124341 7.017 6.657 2.545 0.2095 1.3872 -0.2151 + 594TIP3 H224342 7.089 6.696 2.417 0.5450 -0.7037 -0.7090 + 595TIP3 OH224343 1.518 5.723 2.819 -0.1256 0.0899 -0.5051 + 595TIP3 H124344 1.547 5.647 2.769 -0.1752 0.2447 -0.7702 + 595TIP3 H224345 1.574 5.724 2.896 -1.1252 -1.0955 0.2690 + 596TIP3 OH224346 5.216 6.725 7.256 0.4042 0.0208 -0.0601 + 596TIP3 H124347 5.207 6.657 7.188 0.0253 1.9645 -2.0868 + 596TIP3 H224348 5.165 6.799 7.222 -1.2200 0.5477 3.2061 + 597TIP3 OH224349 6.544 0.197 1.095 -0.0215 0.3727 -0.0078 + 597TIP3 H124350 6.497 0.121 1.062 -1.6046 0.8187 1.0966 + 597TIP3 H224351 6.617 0.208 1.035 0.6429 -2.3829 0.1595 + 598TIP3 OH224352 3.920 4.804 1.272 -0.1683 -0.0198 -0.1004 + 598TIP3 H124353 3.900 4.714 1.297 -0.1080 0.0064 0.0390 + 598TIP3 H224354 3.925 4.801 1.176 1.7021 -0.5491 -0.0198 + 599TIP3 OH224355 0.596 0.374 9.285 -0.5890 0.4881 -0.5029 + 599TIP3 H124356 0.663 0.379 9.217 -0.9221 -0.0378 -0.8779 + 599TIP3 H224357 0.591 0.281 9.308 -0.5852 0.6375 0.1370 + 600TIP3 OH224358 2.844 2.680 2.368 0.4169 -0.2443 0.0254 + 600TIP3 H124359 2.889 2.688 2.284 0.1883 0.1175 -0.0619 + 600TIP3 H224360 2.905 2.719 2.431 -0.0136 0.7722 -0.1754 + 601TIP3 OH224361 7.179 7.520 8.779 -0.1644 -0.1338 -0.1761 + 601TIP3 H124362 7.268 7.499 8.807 0.5327 3.1604 0.4265 + 601TIP3 H224363 7.190 7.586 8.711 -2.1589 -0.3628 -0.7804 + 602TIP3 OH224364 2.889 4.736 2.915 0.0087 -0.0817 -0.0816 + 602TIP3 H124365 2.947 4.806 2.884 1.1097 -0.8797 0.1302 + 602TIP3 H224366 2.877 4.755 3.008 -1.4830 1.0425 -0.4647 + 603TIP3 OH224367 2.086 6.524 1.080 0.3166 0.0158 -0.9220 + 603TIP3 H124368 2.040 6.579 1.143 -1.5834 -2.5811 0.1108 + 603TIP3 H224369 2.041 6.540 0.997 0.1496 0.3852 -0.7634 + 604TIP3 OH224370 3.803 5.440 8.014 -0.5135 -0.0707 -0.3254 + 604TIP3 H124371 3.739 5.501 8.052 0.1097 0.5254 -0.2149 + 604TIP3 H224372 3.768 5.353 8.034 -0.5478 0.2322 1.0210 + 605TIP3 OH224373 2.175 2.469 7.057 0.6515 0.0657 -0.0834 + 605TIP3 H124374 2.085 2.473 7.087 -0.1654 -1.1174 -2.1558 + 605TIP3 H224375 2.225 2.441 7.133 -0.9846 -0.9691 0.6546 + 606TIP3 OH224376 5.169 5.341 9.471 -0.7625 0.2687 0.3473 + 606TIP3 H124377 5.196 5.417 9.521 -1.2543 0.0193 1.0089 + 606TIP3 H224378 5.114 5.290 9.532 -1.2528 -0.1130 -0.3937 + 607TIP3 OH224379 0.124 6.959 1.311 -0.3430 -0.0710 0.2509 + 607TIP3 H124380 0.050 6.899 1.315 0.2959 -0.9874 -1.0455 + 607TIP3 H224381 0.175 6.941 1.390 -0.6510 -0.5828 0.3322 + 608TIP3 OH224382 2.018 6.454 8.148 0.0567 0.5165 0.0636 + 608TIP3 H124383 2.039 6.529 8.203 0.7596 1.8455 -1.9014 + 608TIP3 H224384 1.927 6.469 8.120 -1.1555 -1.3589 2.5808 + 609TIP3 OH224385 6.491 1.965 10.070 0.2715 -0.1542 0.4010 + 609TIP3 H124386 6.460 1.918 9.992 1.7209 0.9671 -0.9296 + 609TIP3 H224387 6.572 1.921 10.094 0.5171 0.3287 0.4672 + 610TIP3 OH224388 7.039 4.721 9.224 -0.4110 0.6464 0.0798 + 610TIP3 H124389 6.982 4.698 9.151 -0.3573 0.4042 0.1132 + 610TIP3 H224390 6.982 4.717 9.301 -0.3506 0.3982 0.1144 + 611TIP3 OH224391 2.968 0.549 9.671 0.0367 0.0970 0.0357 + 611TIP3 H124392 2.931 0.523 9.587 0.1554 -1.1864 0.3632 + 611TIP3 H224393 2.986 0.643 9.661 -1.4170 0.3221 -0.8159 + 612TIP3 OH224394 3.689 7.144 8.007 -1.2142 0.6800 -0.0285 + 612TIP3 H124395 3.685 7.096 7.924 -0.4453 0.3256 0.1324 + 612TIP3 H224396 3.682 7.077 8.074 -1.7173 0.9550 0.2017 + 613TIP3 OH224397 2.398 2.404 6.640 0.3346 0.2154 -0.2435 + 613TIP3 H124398 2.328 2.470 6.643 -0.7526 -0.7779 -1.9630 + 613TIP3 H224399 2.373 2.340 6.708 0.0903 0.3592 -0.1953 + 614TIP3 OH224400 3.175 3.309 9.212 -0.5047 -0.3594 -0.3245 + 614TIP3 H124401 3.162 3.391 9.261 0.8163 -0.0786 -0.4130 + 614TIP3 H224402 3.135 3.326 9.127 1.3029 0.8710 -0.9790 + 615TIP3 OH224403 4.043 4.858 1.712 0.0181 -0.1145 0.1460 + 615TIP3 H124404 4.053 4.913 1.634 -0.6576 -1.5599 -1.0149 + 615TIP3 H224405 4.004 4.916 1.777 2.5732 1.7401 0.1914 + 616TIP3 OH224406 4.933 0.978 7.995 0.3327 0.1516 0.0089 + 616TIP3 H124407 4.940 1.014 8.084 1.2798 1.1883 -0.4678 + 616TIP3 H224408 4.856 1.021 7.958 -1.1655 -1.6108 0.8830 + 617TIP3 OH224409 2.574 1.910 7.077 0.5205 0.5761 -0.1449 + 617TIP3 H124410 2.633 1.932 7.005 2.3374 0.6197 1.2799 + 617TIP3 H224411 2.537 1.994 7.104 2.4202 1.0904 1.0646 + 618TIP3 OH224412 1.176 3.106 7.237 -0.1291 -0.6222 0.0368 + 618TIP3 H124413 1.253 3.122 7.291 -0.6240 -0.8093 0.8281 + 618TIP3 H224414 1.208 3.060 7.160 0.8571 1.2199 -0.7028 + 619TIP3 OH224415 5.569 6.952 0.218 -0.4712 -0.2482 -0.2983 + 619TIP3 H124416 5.535 6.864 0.232 -0.8028 -0.3707 -1.7590 + 619TIP3 H224417 5.491 7.007 0.211 -0.3783 -0.3083 -2.2503 + 620TIP3 OH224418 2.053 2.727 9.368 -0.3675 -1.2574 -0.2081 + 620TIP3 H124419 2.052 2.632 9.358 -0.1108 -1.1903 -0.9222 + 620TIP3 H224420 2.146 2.751 9.365 -0.4762 -0.9022 -0.8992 + 621TIP3 OH224421 0.361 6.425 9.561 -0.0619 0.0736 0.5407 + 621TIP3 H124422 0.451 6.432 9.529 -0.1627 1.2284 0.4669 + 621TIP3 H224423 0.338 6.514 9.588 -1.4338 -0.0405 -0.1384 + 622TIP3 OH224424 1.035 3.847 0.557 -0.0818 0.1516 -0.1071 + 622TIP3 H124425 1.031 3.820 0.465 -0.2576 -3.3757 0.8082 + 622TIP3 H224426 1.122 3.885 0.567 -0.3367 1.3075 -1.8640 + 623TIP3 OH224427 3.569 0.873 0.050 -0.4547 -0.1326 0.6684 + 623TIP3 H124428 3.525 0.956 0.034 0.5859 0.8097 2.3031 + 623TIP3 H224429 3.503 0.818 0.092 -0.5253 0.7271 1.7283 + 624TIP3 OH224430 5.103 0.342 8.868 -0.1176 0.4979 -0.3506 + 624TIP3 H124431 5.125 0.292 8.789 -1.5985 1.6872 -1.5976 + 624TIP3 H224432 5.163 0.417 8.865 -0.5830 0.8666 -0.7217 + 625TIP3 OH224433 0.769 4.458 7.620 -0.3248 0.5288 0.7611 + 625TIP3 H124434 0.835 4.467 7.688 0.5537 1.5782 -0.1808 + 625TIP3 H224435 0.780 4.537 7.566 -0.3382 -0.6958 -1.1295 + 626TIP3 OH224436 1.341 2.118 1.417 -0.9785 -0.4395 0.3039 + 626TIP3 H124437 1.393 2.136 1.338 -1.7622 0.0306 -0.1204 + 626TIP3 H224438 1.252 2.105 1.384 -1.6383 1.3102 1.2378 + 627TIP3 OH224439 6.796 0.638 9.298 0.1878 -0.1492 0.2530 + 627TIP3 H124440 6.792 0.577 9.224 0.4995 0.0317 0.0851 + 627TIP3 H224441 6.738 0.709 9.273 2.0506 1.0499 -0.8739 + 628TIP3 OH224442 6.917 2.425 9.214 0.1369 -0.1021 0.4245 + 628TIP3 H124443 6.974 2.351 9.192 0.7916 0.9039 -1.4271 + 628TIP3 H224444 6.946 2.496 9.157 -1.8893 0.9493 0.6070 + 629TIP3 OH224445 0.203 2.686 9.692 0.1606 -0.8992 -0.1937 + 629TIP3 H124446 0.198 2.596 9.724 0.4235 0.3847 4.1080 + 629TIP3 H224447 0.296 2.709 9.701 -0.1961 0.3214 0.5097 + 630TIP3 OH224448 3.495 3.550 7.833 -0.2731 0.2933 -0.7489 + 630TIP3 H124449 3.561 3.580 7.771 -1.7287 2.5466 -1.3181 + 630TIP3 H224450 3.416 3.598 7.809 -1.3180 0.0127 1.8262 + 631TIP3 OH224451 6.086 5.471 0.522 -0.0854 -0.0571 1.3151 + 631TIP3 H124452 6.029 5.395 0.534 -0.5429 0.0470 0.0270 + 631TIP3 H224453 6.027 5.546 0.519 -0.4160 -0.2226 -3.2208 + 632TIP3 OH224454 3.033 3.736 8.207 -0.2955 0.3538 0.1353 + 632TIP3 H124455 3.101 3.669 8.211 0.8550 1.5323 1.0133 + 632TIP3 H224456 3.015 3.745 8.113 -0.3110 -1.0030 -0.0104 + 633TIP3 OH224457 7.244 0.291 1.832 -0.0181 -0.2030 0.0169 + 633TIP3 H124458 7.301 0.221 1.865 0.1095 -0.6229 -1.0491 + 633TIP3 H224459 7.300 0.344 1.777 -0.6229 -0.5534 -0.9545 + 634TIP3 OH224460 6.443 4.192 3.458 0.1455 -0.2668 0.3956 + 634TIP3 H124461 6.394 4.137 3.398 0.6129 -2.7486 2.1253 + 634TIP3 H224462 6.377 4.234 3.512 -0.1764 -0.9096 0.5064 + 635TIP3 OH224463 2.043 2.931 8.616 0.6444 0.2634 0.1325 + 635TIP3 H124464 2.067 2.935 8.523 0.9112 0.9495 0.2256 + 635TIP3 H224465 1.982 3.004 8.629 -0.3135 -0.5354 0.2467 + 636TIP3 OH224466 7.367 5.469 7.198 -0.4967 0.3952 -0.2107 + 636TIP3 H124467 7.288 5.445 7.247 -0.3250 0.1477 -0.0512 + 636TIP3 H224468 7.343 5.455 7.106 -0.7977 0.7961 -0.1941 + 637TIP3 OH224469 2.861 4.410 0.878 -0.0965 0.7416 -0.3184 + 637TIP3 H124470 2.780 4.394 0.830 -0.1444 -0.9900 0.2341 + 637TIP3 H224471 2.851 4.357 0.958 1.9190 -0.2498 -0.6567 + 638TIP3 OH224472 2.633 0.062 8.922 -0.3891 -0.5933 -0.6008 + 638TIP3 H124473 2.580 0.011 8.860 0.5910 -1.6705 -0.5913 + 638TIP3 H224474 2.708 0.006 8.941 0.4037 0.6057 -0.0662 + 639TIP3 OH224475 7.438 4.946 2.124 0.0634 0.5460 -0.2404 + 639TIP3 H124476 7.381 4.910 2.192 -0.1117 1.0447 -0.1198 + 639TIP3 H224477 7.450 4.874 2.062 -1.4238 0.6765 -0.7341 + 640TIP3 OH224478 0.253 7.390 7.907 0.2786 -0.3227 -0.4145 + 640TIP3 H124479 0.213 7.441 7.836 -2.0284 -0.1501 0.9295 + 640TIP3 H224480 0.280 7.309 7.864 -1.3631 -0.3686 -1.4825 + 641TIP3 OH224481 5.588 6.819 9.877 0.4253 -0.3378 -0.2426 + 641TIP3 H124482 5.527 6.767 9.929 1.2553 0.6923 1.8911 + 641TIP3 H224483 5.660 6.839 9.938 1.2863 1.2347 -1.6865 + 642TIP3 OH224484 2.242 5.966 1.584 0.1265 -0.1353 0.0029 + 642TIP3 H124485 2.323 5.959 1.634 0.0356 -0.8099 0.0596 + 642TIP3 H224486 2.266 6.022 1.509 1.0596 -1.4981 -0.7769 + 643TIP3 OH224487 5.653 5.574 0.541 0.2657 -0.1877 -0.2751 + 643TIP3 H124488 5.668 5.599 0.632 0.6690 2.5253 -0.9963 + 643TIP3 H224489 5.737 5.537 0.512 0.2963 -0.5751 0.2904 + 644TIP3 OH224490 3.590 7.481 2.085 -0.8199 0.3799 -0.1345 + 644TIP3 H124491 3.593 7.386 2.089 -0.1700 0.2479 -2.4138 + 644TIP3 H224492 3.497 7.502 2.078 -1.0833 0.0496 1.8092 + 645TIP3 OH224493 5.637 6.936 8.996 -0.1858 0.1876 -0.4457 + 645TIP3 H124494 5.628 6.962 8.905 -2.3574 -0.1908 -0.3926 + 645TIP3 H224495 5.675 6.849 8.993 0.1807 0.3583 -0.9478 + 646TIP3 OH224496 0.939 6.394 8.708 -0.5552 0.5238 0.0313 + 646TIP3 H124497 0.921 6.394 8.614 0.6554 -0.8923 -0.2529 + 646TIP3 H224498 1.034 6.379 8.714 -0.6857 0.0673 1.4757 + 647TIP3 OH224499 0.510 4.998 10.011 0.2631 -0.2199 0.6125 + 647TIP3 H124500 0.419 4.975 10.032 -0.0975 -0.3168 -0.9305 + 647TIP3 H224501 0.507 5.026 9.920 1.7771 -0.1054 0.5754 + 648TIP3 OH224502 3.042 5.487 8.541 0.2702 0.1740 0.5853 + 648TIP3 H124503 2.984 5.535 8.482 0.0756 1.4790 1.8002 + 648TIP3 H224504 3.002 5.400 8.547 -0.5370 0.4839 -0.0391 + 649TIP3 OH224505 4.556 4.917 2.803 0.3645 -0.6741 0.1536 + 649TIP3 H124506 4.480 4.870 2.838 -0.2746 0.8318 0.8898 + 649TIP3 H224507 4.607 4.941 2.880 1.2136 -1.0353 -0.2875 + 650TIP3 OH224508 4.032 5.760 0.730 0.2518 0.3868 0.0896 + 650TIP3 H124509 3.972 5.689 0.753 1.5282 0.1530 3.2387 + 650TIP3 H224510 4.119 5.719 0.729 0.9707 1.7790 1.6117 + 651TIP3 OH224511 3.162 2.880 6.737 -0.1176 -0.2140 -0.3783 + 651TIP3 H124512 3.222 2.844 6.671 0.6261 -0.1334 0.2462 + 651TIP3 H224513 3.200 2.965 6.760 -1.1108 0.3661 -0.8230 + 652TIP3 OH224514 4.833 4.153 1.925 0.1998 0.2291 0.1455 + 652TIP3 H124515 4.852 4.220 1.860 1.0081 0.5416 0.6882 + 652TIP3 H224516 4.738 4.140 1.919 -0.2179 2.4524 0.9877 + 653TIP3 OH224517 2.737 0.517 1.727 -0.1480 0.0134 0.6797 + 653TIP3 H124518 2.702 0.467 1.801 0.4011 -0.1253 0.8474 + 653TIP3 H224519 2.801 0.576 1.766 0.0262 0.0568 0.3320 + 654TIP3 OH224520 0.915 5.732 8.703 -0.5221 -0.2252 0.4400 + 654TIP3 H124521 0.899 5.649 8.658 -2.0608 -0.6727 1.7059 + 654TIP3 H224522 0.950 5.790 8.635 0.6213 -1.9078 -0.4569 + 655TIP3 OH224523 4.852 3.534 1.253 0.2542 -0.2468 -0.4326 + 655TIP3 H124524 4.853 3.622 1.216 0.8336 -0.8453 -1.9117 + 655TIP3 H224525 4.855 3.476 1.177 -0.6447 -1.5616 0.4896 + 656TIP3 OH224526 2.850 2.379 9.897 0.0699 0.1703 0.3034 + 656TIP3 H124527 2.943 2.397 9.910 0.4357 -0.8954 -0.6853 + 656TIP3 H224528 2.838 2.290 9.931 -0.8704 0.7503 1.5692 + 657TIP3 OH224529 6.158 7.174 0.009 -0.2684 -1.0563 -0.0305 + 657TIP3 H124530 6.199 7.219 -0.065 1.4706 -2.5284 -0.0242 + 657TIP3 H224531 6.070 7.212 0.014 -0.0420 -0.1162 -2.1253 + 658TIP3 OH224532 2.035 4.957 0.483 -0.3452 -0.3519 -0.7180 + 658TIP3 H124533 2.038 4.873 0.437 -1.9342 -0.6839 -0.2648 + 658TIP3 H224534 1.947 4.990 0.468 -0.1362 0.6525 0.1418 + 659TIP3 OH224535 3.174 4.599 2.637 0.1800 -0.2211 0.2151 + 659TIP3 H124536 3.217 4.515 2.651 1.7274 0.8882 2.7495 + 659TIP3 H224537 3.098 4.597 2.694 -0.3495 -0.2424 -0.4748 + 660TIP3 OH224538 2.338 6.531 7.896 -0.1075 0.3367 0.4464 + 660TIP3 H124539 2.267 6.477 7.861 -0.5452 1.4721 -0.4913 + 660TIP3 H224540 2.297 6.616 7.913 0.6000 0.4386 1.7444 + 661TIP3 OH224541 1.985 3.199 9.866 -0.9168 -0.1165 0.6790 + 661TIP3 H124542 1.918 3.267 9.869 -0.1740 0.7731 -0.9262 + 661TIP3 H224543 2.045 3.221 9.937 0.6148 2.4653 -1.2030 + 662TIP3 OH224544 2.233 5.816 8.138 -0.1196 0.2369 -0.1037 + 662TIP3 H124545 2.310 5.766 8.165 -0.8242 -0.7802 0.0710 + 662TIP3 H224546 2.171 5.805 8.210 -0.6837 0.4829 -0.5498 + 663TIP3 OH224547 3.019 7.208 9.781 0.4026 0.4520 0.3148 + 663TIP3 H124548 3.098 7.257 9.760 0.7205 -0.6946 -1.3673 + 663TIP3 H224549 2.951 7.275 9.788 0.9262 1.2311 -1.4321 + 664TIP3 OH224550 6.219 4.952 9.560 -0.6233 -0.5584 0.1019 + 664TIP3 H124551 6.283 5.004 9.513 0.1803 -0.6004 1.1046 + 664TIP3 H224552 6.248 4.861 9.549 0.3645 -0.4825 1.7529 + 665TIP3 OH224553 0.198 2.764 7.866 0.7628 0.3385 -0.7516 + 665TIP3 H124554 0.288 2.760 7.899 0.4001 -2.0969 0.1675 + 665TIP3 H224555 0.206 2.746 7.773 1.1865 -0.7012 -0.5228 + 666TIP3 OH224556 3.838 1.820 1.668 -0.0491 0.0163 0.1982 + 666TIP3 H124557 3.917 1.874 1.669 -0.6843 1.0274 2.3768 + 666TIP3 H224558 3.852 1.756 1.738 -0.9699 -0.0405 0.3402 + 667TIP3 OH224559 1.976 3.927 1.042 0.1467 -0.3285 -0.3008 + 667TIP3 H124560 1.937 3.960 1.123 -0.7942 0.8090 -1.1770 + 667TIP3 H224561 1.908 3.871 1.004 1.1339 -2.0505 0.3835 + 668TIP3 OH224562 2.275 7.513 0.515 0.2951 -0.5923 -0.4582 + 668TIP3 H124563 2.281 7.428 0.473 1.8597 -0.6965 -0.1037 + 668TIP3 H224564 2.365 7.532 0.543 -0.0707 1.0511 -0.2951 + 669TIP3 OH224565 0.034 5.679 2.843 -0.7671 -0.0587 -0.1869 + 669TIP3 H124566 -0.048 5.728 2.844 -0.5025 0.4725 -1.6859 + 669TIP3 H224567 0.102 5.747 2.838 -0.1851 -0.4687 1.4739 + 670TIP3 OH224568 2.562 5.311 0.823 -0.0931 -0.1078 0.5992 + 670TIP3 H124569 2.575 5.219 0.802 -0.4559 -0.0166 -0.0421 + 670TIP3 H224570 2.611 5.358 0.755 -0.6947 0.1818 0.3591 + 671TIP3 OH224571 2.463 4.906 9.561 -0.9890 0.3583 -0.4925 + 671TIP3 H124572 2.451 5.000 9.544 1.5036 0.7757 -0.4015 + 671TIP3 H224573 2.496 4.871 9.478 1.9326 0.4671 0.4828 + 672TIP3 OH224574 0.151 6.689 2.301 -0.2566 0.0365 -0.2936 + 672TIP3 H124575 0.072 6.649 2.338 -0.2325 0.3918 0.1555 + 672TIP3 H224576 0.144 6.672 2.207 -0.7687 -0.1098 -0.2365 + 673TIP3 OH224577 3.640 2.583 1.163 -0.3876 0.0535 -0.3497 + 673TIP3 H124578 3.651 2.672 1.132 1.5849 0.3233 0.9484 + 673TIP3 H224579 3.557 2.584 1.212 -1.8781 0.3822 -2.7201 + 674TIP3 OH224580 6.694 1.935 8.491 0.0040 0.3544 -0.4109 + 674TIP3 H124581 6.778 1.936 8.446 0.2127 -0.2242 -0.0420 + 674TIP3 H224582 6.681 2.026 8.520 0.5949 0.4062 -0.2985 + 675TIP3 OH224583 0.185 7.390 2.288 -0.0742 -0.0890 0.3659 + 675TIP3 H124584 0.267 7.343 2.304 -0.7902 -1.8844 -0.8856 + 675TIP3 H224585 0.188 7.412 2.195 -1.3362 -0.9155 0.1091 + 676TIP3 OH224586 2.389 1.142 9.209 -0.3331 0.1134 -0.7478 + 676TIP3 H124587 2.395 1.232 9.239 -1.3708 -0.7461 2.3287 + 676TIP3 H224588 2.338 1.097 9.276 0.8327 -2.9535 -1.7389 + 677TIP3 OH224589 4.945 6.774 9.738 -0.2967 0.4928 0.0825 + 677TIP3 H124590 5.002 6.795 9.813 -0.6774 0.7853 0.2977 + 677TIP3 H224591 4.995 6.801 9.662 -0.0321 0.4901 0.2527 + 678TIP3 OH224592 1.806 4.593 7.231 0.1863 -0.2333 -0.4162 + 678TIP3 H124593 1.856 4.601 7.150 -0.1519 -1.6389 -0.7818 + 678TIP3 H224594 1.799 4.683 7.263 -2.4387 0.9069 -3.5878 + 679TIP3 OH224595 5.988 0.846 1.654 -0.2702 0.2277 -0.4176 + 679TIP3 H124596 6.065 0.791 1.643 2.0728 2.9823 1.1061 + 679TIP3 H224597 5.955 0.823 1.741 -0.0200 0.3850 -0.2809 + 680TIP3 OH224598 6.114 0.529 2.215 -0.4008 -0.3384 0.0521 + 680TIP3 H124599 6.119 0.585 2.138 0.8829 2.4670 2.0134 + 680TIP3 H224600 6.023 0.498 2.216 -1.0440 1.3399 -1.3923 + 681TIP3 OH224601 2.011 1.092 9.833 0.1773 -0.9016 -0.3016 + 681TIP3 H124602 1.991 1.156 9.902 -1.1612 -1.3001 -0.2746 + 681TIP3 H224603 2.012 1.143 9.752 -1.6354 -0.9213 -0.3747 + 682TIP3 OH224604 2.793 5.156 0.366 0.0421 0.0379 0.2592 + 682TIP3 H124605 2.767 5.244 0.336 -0.2621 -0.6404 -1.5883 + 682TIP3 H224606 2.847 5.172 0.444 -0.5993 1.8179 0.3885 + 683TIP3 OH224607 7.432 3.458 9.257 -0.0411 -0.2877 -0.2251 + 683TIP3 H124608 7.417 3.461 9.163 -0.9788 0.2948 -0.0762 + 683TIP3 H224609 7.497 3.527 9.273 -0.5076 0.1922 -0.3536 + 684TIP3 OH224610 6.500 7.046 9.891 0.2043 -0.7058 -0.0171 + 684TIP3 H124611 6.562 7.028 9.820 0.8576 -0.4136 0.4636 + 684TIP3 H224612 6.555 7.048 9.970 -0.6340 -1.8933 0.6194 + 685TIP3 OH224613 7.508 1.338 1.664 0.7637 -0.4348 0.2016 + 685TIP3 H124614 7.498 1.359 1.571 -1.6461 -2.1484 -0.0118 + 685TIP3 H224615 7.598 1.365 1.685 1.2559 0.3253 -2.5042 + 686TIP3 OH224616 6.827 4.911 9.782 -0.5955 0.0520 0.6834 + 686TIP3 H124617 6.833 4.927 9.877 0.5991 -0.4830 0.7206 + 686TIP3 H224618 6.817 4.816 9.775 -1.2129 0.1461 0.2836 + 687TIP3 OH224619 2.334 4.642 0.244 0.2383 0.3859 0.0454 + 687TIP3 H124620 2.427 4.647 0.220 -0.1145 0.8142 -1.2724 + 687TIP3 H224621 2.325 4.556 0.285 1.7478 1.3568 2.6420 + 688TIP3 OH224622 3.313 6.527 1.142 -0.5228 -0.1721 -0.1698 + 688TIP3 H124623 3.229 6.569 1.123 -0.9962 -0.4783 1.1246 + 688TIP3 H224624 3.311 6.513 1.237 1.7142 1.3948 0.1924 + 689TIP3 OH224625 1.822 7.168 2.424 -0.5393 0.3134 -0.3350 + 689TIP3 H124626 1.832 7.248 2.373 -0.0361 -0.3158 -1.2632 + 689TIP3 H224627 1.875 7.183 2.503 -0.1903 0.7808 -0.6523 + 690TIP3 OH224628 2.921 4.192 1.872 0.6289 0.1186 0.7076 + 690TIP3 H124629 2.928 4.251 1.797 -0.5960 0.7515 1.0559 + 690TIP3 H224630 3.010 4.182 1.903 1.2150 -0.4163 -1.0130 + 691TIP3 OH224631 0.130 2.869 7.316 -0.4644 -0.6196 -0.4376 + 691TIP3 H124632 0.047 2.883 7.269 -0.4365 0.1219 -0.2768 + 691TIP3 H224633 0.194 2.853 7.247 -0.2635 1.2509 -0.7613 + 692TIP3 OH224634 5.442 0.802 9.419 0.0319 -0.2348 -0.2806 + 692TIP3 H124635 5.393 0.761 9.347 -0.3807 -0.5829 0.1987 + 692TIP3 H224636 5.409 0.891 9.422 -0.8120 -0.5567 0.2472 + 693TIP3 OH224637 0.707 2.456 2.636 0.3648 0.2975 0.4419 + 693TIP3 H124638 0.798 2.470 2.660 0.4638 -1.6657 1.4238 + 693TIP3 H224639 0.662 2.443 2.719 -0.2076 -1.8013 -0.1403 + 694TIP3 OH224640 1.971 3.651 8.768 0.2943 -0.2120 -0.1210 + 694TIP3 H124641 2.027 3.727 8.754 0.3442 -0.2603 -0.1831 + 694TIP3 H224642 1.895 3.685 8.815 -0.1699 0.0695 -1.0558 + 695TIP3 OH224643 1.262 7.292 2.829 -0.4015 -0.0682 -0.2193 + 695TIP3 H124644 1.346 7.282 2.874 -0.1131 -0.0373 -0.7443 + 695TIP3 H224645 1.244 7.206 2.791 -0.3825 0.0456 -0.4887 + 696TIP3 OH224646 2.936 4.834 2.073 -0.0681 -0.5258 0.1260 + 696TIP3 H124647 2.922 4.926 2.051 1.4026 0.8180 4.0318 + 696TIP3 H224648 3.012 4.808 2.021 -0.8073 0.2287 -1.4033 + 697TIP3 OH224649 3.823 2.032 1.390 -0.3619 0.5623 0.4504 + 697TIP3 H124650 3.820 2.118 1.433 -1.8183 -0.1347 1.8587 + 697TIP3 H224651 3.857 2.050 1.303 -0.5018 2.5553 0.7569 + 698TIP3 OH224652 3.268 0.422 1.213 0.4470 0.1794 0.4527 + 698TIP3 H124653 3.363 0.415 1.207 0.4800 0.2462 0.9036 + 698TIP3 H224654 3.250 0.443 1.304 0.1161 2.0692 -0.0065 + 699TIP3 OH224655 1.788 3.603 1.382 -0.1987 -0.0820 -0.1938 + 699TIP3 H124656 1.710 3.658 1.387 0.4565 1.0651 -1.8313 + 699TIP3 H224657 1.828 3.609 1.469 -0.6421 1.2688 -0.0714 + 700TIP3 OH224658 1.742 0.165 7.266 -0.6802 -0.3197 0.0279 + 700TIP3 H124659 1.705 0.077 7.264 0.2960 -0.7695 -2.7184 + 700TIP3 H224660 1.837 0.152 7.264 -0.4117 0.8346 2.1167 + 701TIP3 OH224661 6.435 1.215 2.033 -0.2908 0.6127 0.4676 + 701TIP3 H124662 6.517 1.168 2.021 -1.1603 -0.5457 -1.4603 + 701TIP3 H224663 6.393 1.172 2.108 0.0807 0.0474 0.3547 + 702TIP3 OH224664 4.428 2.678 2.498 0.3281 0.0360 0.5345 + 702TIP3 H124665 4.336 2.703 2.505 1.1402 3.0661 1.8940 + 702TIP3 H224666 4.442 2.617 2.570 -0.3303 0.6194 1.1722 + 703TIP3 OH224667 5.265 7.364 0.658 -0.1519 0.5670 0.4537 + 703TIP3 H124668 5.312 7.398 0.734 0.1556 0.8688 0.1314 + 703TIP3 H224669 5.228 7.442 0.616 1.1824 0.6036 -0.7092 + 704TIP3 OH224670 5.774 1.244 0.556 0.5277 -0.4308 -0.3175 + 704TIP3 H124671 5.715 1.192 0.610 -1.8459 1.0076 -1.3951 + 704TIP3 H224672 5.861 1.222 0.590 -0.5362 -2.7437 1.2564 + 705TIP3 OH224673 1.473 0.089 0.481 0.8839 0.3417 0.2123 + 705TIP3 H124674 1.506 0.048 0.401 -0.6373 1.6817 -1.1858 + 705TIP3 H224675 1.465 0.182 0.459 1.4647 0.9476 2.3096 + 706TIP3 OH224676 1.709 5.753 6.895 0.2859 -0.0230 0.7957 + 706TIP3 H124677 1.762 5.674 6.885 -2.1089 -1.7520 0.8219 + 706TIP3 H224678 1.757 5.807 6.957 1.2575 -2.1664 2.0089 + 707TIP3 OH224679 5.213 6.162 2.687 -0.1894 -0.9512 0.1590 + 707TIP3 H124680 5.243 6.141 2.775 1.7603 0.7868 -0.0145 + 707TIP3 H224681 5.294 6.180 2.638 -1.3549 1.0935 -1.1544 + 708TIP3 OH224682 0.158 0.169 0.617 -0.2671 -0.8177 0.2001 + 708TIP3 H124683 0.154 0.261 0.642 2.1388 0.1475 -2.4604 + 708TIP3 H224684 0.239 0.137 0.655 -0.2108 -1.3313 -0.3335 + 709TIP3 OH224685 3.677 1.424 2.467 -0.4276 0.1893 0.1814 + 709TIP3 H124686 3.719 1.387 2.545 0.0513 -2.9129 -1.4148 + 709TIP3 H224687 3.731 1.500 2.446 1.0036 -0.4213 1.3946 + 710TIP3 OH224688 6.517 7.327 2.442 -0.3370 0.3547 -0.5887 + 710TIP3 H124689 6.577 7.265 2.401 -1.5053 -0.3998 -1.1927 + 710TIP3 H224690 6.564 7.411 2.439 0.6633 -0.2020 -1.0860 + 711TIP3 OH224691 6.435 6.486 7.708 0.0953 -0.0135 0.2181 + 711TIP3 H124692 6.514 6.493 7.655 0.0903 -0.4834 0.1374 + 711TIP3 H224693 6.458 6.527 7.791 0.2950 0.2009 0.0589 + 712TIP3 OH224694 4.958 5.879 7.212 0.0856 0.7075 -0.0841 + 712TIP3 H124695 4.989 5.853 7.125 -0.5652 0.2510 -0.1904 + 712TIP3 H224696 5.035 5.916 7.255 0.3023 1.3826 -1.0234 + 713TIP3 OH224697 7.516 5.102 0.144 0.2147 0.4055 0.0482 + 713TIP3 H124698 7.572 5.179 0.149 0.6438 0.0276 1.6724 + 713TIP3 H224699 7.432 5.131 0.178 0.2604 0.2472 0.2937 + 714TIP3 OH224700 5.506 3.887 7.619 0.2974 0.9792 -0.0818 + 714TIP3 H124701 5.556 3.966 7.599 2.3165 0.0625 1.0923 + 714TIP3 H224702 5.557 3.842 7.687 -1.4773 -0.6743 0.2522 + 715TIP3 OH224703 1.281 3.877 9.545 -0.6055 -0.1976 0.6371 + 715TIP3 H124704 1.366 3.900 9.583 -1.1167 1.5933 0.8046 + 715TIP3 H224705 1.222 3.945 9.577 -1.3148 0.7578 -2.4538 + 716TIP3 OH224706 4.356 7.433 1.100 -0.1455 -0.3113 -0.6286 + 716TIP3 H124707 4.374 7.339 1.089 -0.5796 -0.6245 1.0564 + 716TIP3 H224708 4.340 7.465 1.011 2.2778 -1.3372 -1.5343 + 717TIP3 OH224709 0.701 6.633 2.678 -0.1367 -0.3806 -0.8873 + 717TIP3 H124710 0.789 6.659 2.653 0.7248 -0.3648 1.8323 + 717TIP3 H224711 0.675 6.697 2.745 -1.7037 -1.1139 -0.7457 + 718TIP3 OH224712 3.852 7.411 10.088 -0.1337 0.5386 -0.0231 + 718TIP3 H124713 3.778 7.362 10.123 -0.6901 0.1554 -1.6520 + 718TIP3 H224714 3.920 7.345 10.075 0.2081 0.7450 0.6611 + 719TIP3 OH224715 3.481 5.948 2.328 0.1996 0.0686 -0.1211 + 719TIP3 H124716 3.420 5.910 2.391 0.4758 1.5501 1.1026 + 719TIP3 H224717 3.426 5.969 2.253 -0.6907 0.7398 0.6887 + 720TIP3 OH224718 5.602 1.870 1.456 0.3965 0.5879 0.3858 + 720TIP3 H124719 5.654 1.885 1.534 0.7679 -0.5952 0.3844 + 720TIP3 H224720 5.575 1.957 1.427 1.3589 1.1191 1.0714 + 721TIP3 OH224721 6.756 4.949 0.867 0.0117 0.2982 0.0280 + 721TIP3 H124722 6.837 4.941 0.817 1.1306 -2.0777 1.9983 + 721TIP3 H224723 6.740 5.043 0.871 1.1757 0.7022 -2.6396 + 722TIP3 OH224724 7.177 1.867 9.113 -0.4587 -0.8621 -0.3970 + 722TIP3 H124725 7.245 1.911 9.062 0.3237 -1.8202 -0.2211 + 722TIP3 H224726 7.221 1.791 9.152 -1.0209 -0.1593 1.7420 + 723TIP3 OH224727 4.678 0.591 2.133 -0.5225 -0.3261 0.4477 + 723TIP3 H124728 4.745 0.546 2.184 1.2341 0.1549 -1.2772 + 723TIP3 H224729 4.616 0.523 2.109 1.0316 -1.4852 -0.4709 + 724TIP3 OH224730 3.303 2.612 0.731 0.2805 0.0863 0.6782 + 724TIP3 H124731 3.331 2.521 0.719 -2.9841 -1.0268 0.6923 + 724TIP3 H224732 3.342 2.637 0.815 1.3789 -1.2246 0.6001 + 725TIP3 OH224733 2.503 6.604 8.843 0.0224 -0.5493 -0.5919 + 725TIP3 H124734 2.514 6.616 8.748 1.6605 2.0371 -0.1667 + 725TIP3 H224735 2.591 6.587 8.876 -0.2064 0.5730 0.6796 + 726TIP3 OH224736 0.843 2.833 8.931 0.0324 0.5807 -0.3562 + 726TIP3 H124737 0.790 2.783 8.992 -0.4380 2.9581 1.3353 + 726TIP3 H224738 0.794 2.915 8.918 1.0024 0.8976 -2.5484 + 727TIP3 OH224739 5.727 5.428 1.239 0.0302 0.0580 -0.1620 + 727TIP3 H124740 5.686 5.506 1.203 -0.3617 0.1243 0.4293 + 727TIP3 H224741 5.681 5.411 1.321 -0.2201 -1.0747 -0.5204 + 728TIP3 OH224742 1.179 4.901 9.254 0.0971 -0.0136 -0.3592 + 728TIP3 H124743 1.243 4.960 9.294 1.7351 -0.3275 -2.3553 + 728TIP3 H224744 1.146 4.849 9.327 0.5177 1.6030 1.0485 + 729TIP3 OH224745 3.768 2.649 9.526 0.0799 0.0389 0.0206 + 729TIP3 H124746 3.861 2.671 9.528 0.0527 0.1382 1.5003 + 729TIP3 H224747 3.726 2.715 9.581 -0.4677 -1.5752 1.6377 + 730TIP3 OH224748 5.882 7.299 0.292 -0.5240 0.3318 0.5880 + 730TIP3 H124749 5.845 7.211 0.306 -0.3633 0.0492 -0.6797 + 730TIP3 H224750 5.974 7.289 0.314 -0.3891 0.0279 -0.0760 + 731TIP3 OH224751 2.093 1.218 8.978 0.1998 0.1394 -0.2043 + 731TIP3 H124752 2.107 1.124 8.984 -0.9417 0.0051 0.5711 + 731TIP3 H224753 2.128 1.252 9.060 -1.1338 0.1454 0.3909 + 732TIP3 OH224754 5.888 3.184 7.728 -0.4618 0.1326 -0.2927 + 732TIP3 H124755 5.983 3.188 7.716 -0.3335 -1.8042 -0.2385 + 732TIP3 H224756 5.859 3.116 7.667 -1.7799 0.4455 -0.0511 + 733TIP3 OH224757 6.361 1.346 1.495 0.4800 0.1236 -0.7222 + 733TIP3 H124758 6.293 1.412 1.481 -0.7203 -0.9615 -0.2356 + 733TIP3 H224759 6.423 1.388 1.554 1.0880 1.6810 -2.3761 + 734TIP3 OH224760 4.488 5.015 9.535 0.2477 -0.1953 0.3385 + 734TIP3 H124761 4.421 4.949 9.555 -0.2337 0.8173 2.3167 + 734TIP3 H224762 4.443 5.099 9.543 1.3739 0.4597 0.0420 + 735TIP3 OH224763 6.087 0.678 2.695 -0.5124 0.5502 -0.0554 + 735TIP3 H124764 6.039 0.598 2.679 0.7328 -0.4664 1.0203 + 735TIP3 H224765 6.048 0.714 2.775 -1.2980 1.2255 -0.7262 + 736TIP3 OH224766 3.503 6.486 2.705 0.5464 -0.1436 0.3986 + 736TIP3 H124767 3.567 6.533 2.759 0.9640 -1.4070 1.0471 + 736TIP3 H224768 3.435 6.459 2.767 -0.1019 0.3052 -0.1083 + 737TIP3 OH224769 5.496 5.340 7.810 -0.1435 -0.2001 0.5143 + 737TIP3 H124770 5.572 5.334 7.752 0.1705 -0.8436 0.9790 + 737TIP3 H224771 5.486 5.252 7.847 -2.7233 -0.8684 -1.4910 + 738TIP3 OH224772 6.701 4.610 0.919 0.3164 -0.0066 0.0577 + 738TIP3 H124773 6.716 4.681 0.981 -1.9281 1.4923 -0.9702 + 738TIP3 H224774 6.732 4.644 0.835 1.8102 -1.3870 -0.0124 + 739TIP3 OH224775 5.417 6.648 7.409 0.3967 0.7370 0.0092 + 739TIP3 H124776 5.339 6.657 7.355 0.8480 0.6537 -0.6654 + 739TIP3 H224777 5.409 6.717 7.476 -0.4620 0.4452 0.2149 + 740TIP3 OH224778 7.187 0.700 0.895 0.0511 -0.3051 0.4040 + 740TIP3 H124779 7.104 0.661 0.924 1.9611 -4.9040 0.4606 + 740TIP3 H224780 7.190 0.682 0.801 0.4737 0.9707 0.1586 + 741TIP3 OH224781 5.768 3.329 9.638 -0.4603 0.2657 0.1449 + 741TIP3 H124782 5.771 3.364 9.727 0.0652 0.5796 0.0073 + 741TIP3 H224783 5.857 3.298 9.622 -1.0975 -1.8649 0.5383 + 742TIP3 OH224784 2.176 1.257 2.542 0.1359 0.1130 0.2000 + 742TIP3 H124785 2.116 1.326 2.569 -2.0292 -2.0462 1.3371 + 742TIP3 H224786 2.250 1.264 2.603 0.0430 1.4947 0.1775 + 743TIP3 OH224787 3.423 2.102 2.768 -0.1399 0.0951 -0.5205 + 743TIP3 H124788 3.372 2.088 2.688 0.2686 0.2752 -0.8124 + 743TIP3 H224789 3.457 2.191 2.760 0.2039 -0.0151 -0.3148 + 744TIP3 OH224790 0.116 2.248 0.998 -0.0006 -0.2122 0.4479 + 744TIP3 H124791 0.043 2.255 0.937 -0.2546 0.1268 0.7825 + 744TIP3 H224792 0.080 2.201 1.073 0.1529 -0.1340 0.5716 + 745TIP3 OH224793 6.008 0.976 2.432 0.4079 0.6569 -0.3817 + 745TIP3 H124794 6.100 0.960 2.450 0.2679 1.9480 1.8465 + 745TIP3 H224795 5.978 0.897 2.387 2.1799 -0.5465 0.4297 + 746TIP3 OH224796 7.537 4.503 6.612 -0.1315 0.0872 0.5525 + 746TIP3 H124797 7.581 4.564 6.672 -0.5947 1.6146 -0.5920 + 746TIP3 H224798 7.607 4.471 6.555 -0.4072 2.7020 -1.4261 + 747TIP3 OH224799 4.432 7.205 1.993 -0.1599 -0.6849 0.3481 + 747TIP3 H124800 4.468 7.216 2.082 -0.2103 2.0889 0.0995 + 747TIP3 H224801 4.348 7.162 2.007 -0.6084 0.5458 1.7867 + 748TIP3 OH224802 4.256 4.395 0.921 0.5013 -0.0656 0.2259 + 748TIP3 H124803 4.281 4.310 0.957 1.0820 -0.5566 -1.2607 + 748TIP3 H224804 4.199 4.374 0.847 -3.2256 0.9661 2.5351 + 749TIP3 OH224805 4.770 3.904 1.748 -0.0924 -0.6291 0.7864 + 749TIP3 H124806 4.681 3.915 1.780 -0.9419 0.4174 -1.6733 + 749TIP3 H224807 4.798 3.992 1.724 2.2529 -0.6998 2.9053 + 750TIP3 OH224808 1.124 3.240 2.407 0.6455 0.3116 -0.7062 + 750TIP3 H124809 1.117 3.153 2.447 -2.2927 1.1093 0.7865 + 750TIP3 H224810 1.207 3.274 2.441 0.2231 -0.6367 1.4630 + 751TIP3 OH224811 3.138 6.887 1.274 0.5862 -0.0251 -0.9188 + 751TIP3 H124812 3.106 6.807 1.234 -0.7071 -0.1300 0.2498 + 751TIP3 H224813 3.062 6.946 1.273 0.6837 0.1824 0.7353 + 752TIP3 OH224814 1.524 3.643 2.518 -0.7981 -0.0209 0.4738 + 752TIP3 H124815 1.432 3.626 2.538 -0.9911 0.3030 -0.1287 + 752TIP3 H224816 1.563 3.556 2.508 -0.9508 -0.1669 1.0935 + 753TIP3 OH224817 7.454 2.102 9.831 0.3089 0.1200 -0.4987 + 753TIP3 H124818 7.549 2.105 9.838 0.1520 1.4771 2.3793 + 753TIP3 H224819 7.425 2.065 9.915 -1.7171 -0.3681 -1.3513 + 754TIP3 OH224820 4.762 3.357 8.659 0.1491 0.4947 -0.4472 + 754TIP3 H124821 4.787 3.372 8.750 0.3930 -0.6638 -0.3109 + 754TIP3 H224822 4.846 3.354 8.612 0.0572 0.4230 -0.6069 + 755TIP3 OH224823 2.128 3.650 7.049 0.4770 -0.4495 -0.1639 + 755TIP3 H124824 2.159 3.678 7.135 -0.6047 0.3861 -0.0229 + 755TIP3 H224825 2.143 3.556 7.047 -0.3120 -0.6298 1.3016 + 756TIP3 OH224826 2.097 4.785 8.941 0.4151 -0.3445 0.4329 + 756TIP3 H124827 2.084 4.821 8.854 0.1108 -2.1265 -0.3054 + 756TIP3 H224828 2.014 4.801 8.987 -0.8847 -2.6710 -0.8922 + 757TIP3 OH224829 4.199 5.833 1.055 -0.0488 0.4721 0.0269 + 757TIP3 H124830 4.260 5.806 0.986 1.0839 1.2147 0.7039 + 757TIP3 H224831 4.162 5.751 1.088 0.7273 -0.0114 -0.2786 + 758TIP3 OH224832 7.116 4.431 1.930 -0.1212 0.0567 -0.3788 + 758TIP3 H124833 7.062 4.384 1.867 0.0831 -0.5884 -0.0754 + 758TIP3 H224834 7.167 4.363 1.974 0.7776 0.6272 -0.5055 + 759TIP3 OH224835 0.250 7.081 7.753 -0.0032 -0.4695 -0.2848 + 759TIP3 H124836 0.258 6.992 7.717 -2.2761 -0.6879 -0.3911 + 759TIP3 H224837 0.337 7.100 7.789 0.6416 -2.5965 -0.5710 + 760TIP3 OH224838 7.264 3.109 8.798 -0.4526 -0.2328 -0.0929 + 760TIP3 H124839 7.295 3.083 8.885 -1.2581 -0.6795 0.0710 + 760TIP3 H224840 7.223 3.195 8.811 -0.0003 -0.0084 -0.1544 + 761TIP3 OH224841 7.093 6.079 2.545 0.0987 0.1654 -0.1083 + 761TIP3 H124842 7.133 6.099 2.460 1.3884 0.4565 0.5465 + 761TIP3 H224843 7.000 6.099 2.533 0.4648 1.4082 -1.0837 + 762TIP3 OH224844 1.596 5.053 6.402 0.5302 -0.2318 -0.2322 + 762TIP3 H124845 1.671 5.055 6.342 0.9559 1.3987 0.2989 + 762TIP3 H224846 1.635 5.033 6.488 0.1367 -0.9001 -0.1985 + 763TIP3 OH224847 4.325 4.501 0.250 0.4657 0.1250 0.1163 + 763TIP3 H124848 4.415 4.504 0.217 1.0093 2.3678 1.6223 + 763TIP3 H224849 4.271 4.502 0.171 1.7557 2.5502 -0.8324 + 764TIP3 OH224850 3.323 0.330 1.859 -0.1179 0.1427 -0.6205 + 764TIP3 H124851 3.390 0.349 1.925 -0.0996 -1.2417 -0.2104 + 764TIP3 H224852 3.342 0.391 1.788 3.1547 -1.7695 -1.5962 + 765TIP3 OH224853 5.671 2.823 0.753 0.5069 -0.1244 -0.5686 + 765TIP3 H124854 5.681 2.727 0.754 -0.0592 -0.1870 -0.4038 + 765TIP3 H224855 5.592 2.839 0.805 1.1326 0.5028 0.1952 + 766TIP3 OH224856 4.209 2.154 0.616 -0.1850 0.1661 0.2113 + 766TIP3 H124857 4.188 2.067 0.583 0.0165 -0.2310 1.0955 + 766TIP3 H224858 4.226 2.206 0.538 -0.3421 -0.5790 -0.3293 + 767TIP3 OH224859 7.321 3.543 9.022 -0.2220 -0.1585 -0.6103 + 767TIP3 H124860 7.310 3.491 8.943 -1.2631 1.7425 -1.8008 + 767TIP3 H224861 7.312 3.634 8.992 -0.2436 0.6385 1.6272 + 768TIP3 OH224862 6.302 1.846 6.875 -0.1984 0.1501 -0.2144 + 768TIP3 H124863 6.214 1.879 6.893 -1.2284 -2.1527 -0.7207 + 768TIP3 H224864 6.295 1.805 6.789 1.2397 -0.5009 -0.0481 + 769TIP3 OH224865 5.173 2.836 1.944 -0.4396 -0.1748 -0.0584 + 769TIP3 H124866 5.201 2.799 2.028 -0.2936 -0.0797 -0.0654 + 769TIP3 H224867 5.245 2.820 1.884 -0.1371 0.6168 0.0808 + 770TIP3 OH224868 1.057 1.882 9.390 0.1733 0.0808 0.0023 + 770TIP3 H124869 1.053 1.801 9.441 -1.5758 0.4497 0.5275 + 770TIP3 H224870 1.026 1.950 9.450 -0.7304 0.7282 -1.1487 + 771TIP3 OH224871 6.335 7.489 1.197 -0.5298 -0.4452 0.7771 + 771TIP3 H124872 6.304 7.476 1.287 1.0482 -2.3885 1.1429 + 771TIP3 H224873 6.324 7.403 1.156 0.0169 0.0600 -0.4753 + 772TIP3 OH224874 6.152 0.044 0.649 -0.4997 0.0968 -0.2709 + 772TIP3 H124875 6.130 0.026 0.740 -0.1039 2.2814 0.3188 + 772TIP3 H224876 6.124 0.135 0.635 0.8852 0.3349 -1.8430 + 773TIP3 OH224877 1.702 6.195 1.828 -0.0368 0.2236 0.1761 + 773TIP3 H124878 1.726 6.119 1.882 -1.9715 -1.1257 -0.7199 + 773TIP3 H224879 1.724 6.168 1.739 2.2643 2.0614 0.1033 + 774TIP3 OH224880 6.441 1.647 7.084 -0.0204 0.3634 0.7923 + 774TIP3 H124881 6.439 1.698 7.165 -0.3407 0.6196 0.6253 + 774TIP3 H224882 6.350 1.622 7.069 -0.0426 0.7718 0.2239 + 775TIP3 OH224883 1.148 4.769 8.287 0.2713 -0.1261 0.3760 + 775TIP3 H124884 1.095 4.796 8.363 1.5917 0.2902 1.1771 + 775TIP3 H224885 1.183 4.851 8.252 -0.0145 -0.3571 -0.4546 + 776TIP3 OH224886 7.484 4.252 0.460 -0.2173 -0.0743 -0.0403 + 776TIP3 H124887 7.411 4.193 0.478 0.9307 -1.2420 1.0057 + 776TIP3 H224888 7.528 4.262 0.544 -0.5444 2.5827 -0.1081 + 777TIP3 OH224889 3.505 5.515 0.599 0.5352 -0.1018 -0.2001 + 777TIP3 H124890 3.571 5.563 0.648 -0.2170 -0.2844 1.0253 + 777TIP3 H224891 3.453 5.471 0.666 1.1270 -2.5538 -1.2379 + 778TIP3 OH224892 1.447 0.097 9.618 -0.1062 -0.4704 -0.5617 + 778TIP3 H124893 1.448 0.049 9.535 0.3110 -2.4022 0.4945 + 778TIP3 H224894 1.538 0.095 9.648 -0.0599 1.0849 -0.5005 + 779TIP3 OH224895 2.910 5.753 0.481 -0.5709 -0.1683 0.3760 + 779TIP3 H124896 2.983 5.723 0.426 0.8713 1.4030 1.3043 + 779TIP3 H224897 2.929 5.715 0.567 0.3467 1.8902 1.1352 + 780TIP3 OH224898 2.411 4.355 8.725 0.2298 0.1183 -0.8915 + 780TIP3 H124899 2.482 4.327 8.667 0.6244 -0.0969 -0.3223 + 780TIP3 H224900 2.332 4.349 8.672 0.6891 0.7804 -1.6717 + 781TIP3 OH224901 7.069 6.623 2.979 -0.2679 0.4197 0.5023 + 781TIP3 H124902 7.112 6.544 2.948 0.6299 0.4409 1.6104 + 781TIP3 H224903 7.004 6.592 3.042 -1.2838 0.4515 -0.5016 + 782TIP3 OH224904 2.425 0.278 9.592 0.0255 0.0955 0.7265 + 782TIP3 H124905 2.422 0.342 9.663 -0.6555 0.2080 0.6011 + 782TIP3 H224906 2.451 0.196 9.634 -0.4027 0.1572 1.1098 + 783TIP3 OH224907 1.852 4.852 8.590 -0.2212 0.0554 -0.1883 + 783TIP3 H124908 1.863 4.947 8.599 -1.0813 0.0248 1.5031 + 783TIP3 H224909 1.762 4.835 8.618 0.3856 -1.4257 0.9888 + 784TIP3 OH224910 0.388 0.183 0.196 0.9156 -0.3118 0.4999 + 784TIP3 H124911 0.480 0.164 0.215 1.7799 2.1242 -0.7473 + 784TIP3 H224912 0.383 0.185 0.100 -0.4304 -0.3470 0.5468 + 785TIP3 OH224913 2.357 1.304 7.384 0.4262 0.1126 0.4340 + 785TIP3 H124914 2.441 1.330 7.347 -0.8291 1.5094 -1.7018 + 785TIP3 H224915 2.329 1.229 7.331 -0.5521 0.9531 -0.2965 + 786TIP3 OH224916 0.996 3.103 8.832 0.2120 0.5801 -0.0293 + 786TIP3 H124917 1.035 3.017 8.818 -1.3061 -0.7205 2.8707 + 786TIP3 H224918 0.913 3.100 8.782 0.5670 0.7391 -0.6435 + 787TIP3 OH224919 3.807 6.704 9.554 0.3842 -0.5786 -0.5513 + 787TIP3 H124920 3.781 6.647 9.626 1.5634 -1.1354 -0.5260 + 787TIP3 H224921 3.836 6.784 9.596 -0.6747 -0.1934 -0.5421 + 788TIP3 OH224922 5.693 3.621 7.197 0.0415 -0.2326 -0.2244 + 788TIP3 H124923 5.643 3.577 7.127 -2.1977 0.4220 0.8609 + 788TIP3 H224924 5.663 3.579 7.277 0.8857 0.5585 0.5159 + 789TIP3 OH224925 1.559 0.411 9.715 0.9685 0.1310 0.2255 + 789TIP3 H124926 1.498 0.484 9.704 0.9775 0.0208 -0.6168 + 789TIP3 H224927 1.592 0.394 9.627 2.8098 0.6819 0.7765 + 790TIP3 OH224928 5.977 5.401 1.117 -0.0999 -0.7521 -0.1853 + 790TIP3 H124929 5.900 5.421 1.169 0.5326 2.6940 -0.3595 + 790TIP3 H224930 6.010 5.319 1.155 -2.1896 -0.7939 1.7905 + 791TIP3 OH224931 0.729 4.230 1.290 0.5211 -0.0745 -0.0796 + 791TIP3 H124932 0.700 4.311 1.333 3.2723 0.9311 0.0867 + 791TIP3 H224933 0.807 4.203 1.340 1.4284 -1.1375 -1.9663 + 792TIP3 OH224934 7.164 2.969 9.304 -0.3205 -0.1277 0.1007 + 792TIP3 H124935 7.091 3.030 9.295 -2.0871 -2.2267 -0.6003 + 792TIP3 H224936 7.140 2.914 9.378 1.5584 0.3374 1.1449 + 793TIP3 OH224937 6.445 4.385 9.877 0.2996 0.1505 -0.0937 + 793TIP3 H124938 6.381 4.427 9.935 0.9075 0.2392 0.5263 + 793TIP3 H224939 6.396 4.368 9.796 -0.2338 1.1162 0.0089 + 794TIP3 OH224940 2.229 7.059 0.225 -0.1571 0.7031 0.3437 + 794TIP3 H124941 2.201 6.992 0.163 -1.5798 0.3800 1.2956 + 794TIP3 H224942 2.214 7.142 0.179 0.2047 0.4199 -0.2888 + 795TIP3 OH224943 5.033 5.549 9.904 0.1976 -0.1757 -0.7747 + 795TIP3 H124944 5.084 5.565 9.825 -0.3967 1.0498 -0.9241 + 795TIP3 H224945 4.944 5.576 9.882 0.0846 0.4731 0.3938 + 796TIP3 OH224946 5.561 5.600 8.883 0.1231 -0.0824 -0.5240 + 796TIP3 H124947 5.526 5.549 8.810 -1.5309 0.1543 0.0762 + 796TIP3 H224948 5.489 5.607 8.945 1.3099 0.2435 0.8805 + 797TIP3 OH224949 4.216 7.457 2.136 0.5047 0.3699 -0.1248 + 797TIP3 H124950 4.244 7.383 2.083 -1.3186 -0.4872 0.0148 + 797TIP3 H224951 4.231 7.429 2.226 -0.4368 0.0323 -0.0623 + 798TIP3 OH224952 3.808 6.697 8.783 -0.4633 -0.3607 -1.0219 + 798TIP3 H124953 3.894 6.734 8.763 -0.5386 0.4458 0.0697 + 798TIP3 H224954 3.806 6.613 8.737 1.8666 -1.5561 0.8458 + 799TIP3 OH224955 2.787 3.499 2.765 0.0315 -0.7288 0.0556 + 799TIP3 H124956 2.831 3.461 2.840 3.0689 0.2454 -1.0909 + 799TIP3 H224957 2.814 3.445 2.691 -1.3704 -0.5252 -0.6529 + 800TIP3 OH224958 3.542 6.080 7.944 0.3056 0.3285 -0.5032 + 800TIP3 H124959 3.450 6.064 7.923 -0.4418 1.8072 1.4129 + 800TIP3 H224960 3.565 6.158 7.894 -0.8333 2.5364 2.1586 + 801TIP3 OH224961 5.901 3.169 2.537 0.3971 0.6969 0.3000 + 801TIP3 H124962 5.953 3.093 2.510 0.7329 0.9389 0.2535 + 801TIP3 H224963 5.960 3.219 2.594 -0.0390 0.6012 0.8345 + 802TIP3 OH224964 5.369 0.915 8.818 0.4498 -0.6950 0.4716 + 802TIP3 H124965 5.350 0.867 8.898 -1.7721 0.5301 0.7866 + 802TIP3 H224966 5.464 0.922 8.816 0.7714 -3.5513 1.2553 + 803TIP3 OH224967 7.206 3.210 6.516 -0.2215 0.3246 0.2108 + 803TIP3 H124968 7.147 3.228 6.589 -0.2545 0.7005 0.0926 + 803TIP3 H224969 7.269 3.282 6.518 0.7602 -0.5331 0.8732 + 804TIP3 OH224970 0.453 2.841 7.120 -0.7176 0.1795 -0.1267 + 804TIP3 H124971 0.404 2.922 7.108 0.9291 1.4482 1.2747 + 804TIP3 H224972 0.539 2.858 7.082 1.0731 0.6816 3.6947 + 805TIP3 OH224973 2.583 5.029 0.739 0.1001 0.1898 0.4447 + 805TIP3 H124974 2.614 4.949 0.697 2.4842 -0.1189 2.5676 + 805TIP3 H224975 2.529 4.999 0.812 1.9827 0.3590 1.9941 + 806TIP3 OH224976 4.335 6.232 9.041 -0.0640 0.5178 -0.3326 + 806TIP3 H124977 4.416 6.280 9.025 0.6935 -0.8209 -0.6699 + 806TIP3 H224978 4.312 6.196 8.955 -0.3077 -0.1824 0.0233 + 807TIP3 OH224979 1.127 7.516 9.429 0.3744 0.3843 -0.5276 + 807TIP3 H124980 1.042 7.537 9.390 -0.2017 0.5951 0.7797 + 807TIP3 H224981 1.111 7.517 9.523 0.9933 -3.0442 -0.2838 + 808TIP3 OH224982 6.426 6.204 1.531 0.0398 -0.1446 0.0083 + 808TIP3 H124983 6.472 6.146 1.591 0.5080 -0.6870 -0.8616 + 808TIP3 H224984 6.370 6.257 1.588 0.6842 -0.4410 0.9483 + 809TIP3 OH224985 0.244 3.468 1.683 0.3506 0.3958 0.2131 + 809TIP3 H124986 0.312 3.519 1.727 1.5373 0.9488 -2.0963 + 809TIP3 H224987 0.292 3.397 1.641 -0.6198 0.2577 -0.6794 + 810TIP3 OH224988 5.951 3.950 2.800 0.5391 -0.1346 -0.5559 + 810TIP3 H124989 5.888 3.929 2.870 0.0672 0.3701 -0.8229 + 810TIP3 H224990 6.033 3.966 2.846 0.2868 -0.0330 -0.1323 + 811TIP3 OH224991 4.967 1.246 9.596 -0.2803 0.4603 0.3014 + 811TIP3 H124992 5.022 1.321 9.621 1.2993 -0.0322 -1.4373 + 811TIP3 H224993 4.896 1.284 9.545 0.1803 0.8442 -0.0670 + 812TIP3 OH224994 4.612 6.332 9.399 0.0996 0.1107 0.1339 + 812TIP3 H124995 4.594 6.421 9.426 -0.1515 0.5350 -1.3196 + 812TIP3 H224996 4.526 6.292 9.386 0.0684 -1.5184 4.1000 + 813TIP3 OH224997 4.259 3.271 0.727 -0.2425 -0.0131 0.1456 + 813TIP3 H124998 4.290 3.221 0.651 -0.8199 0.6108 -0.5184 + 813TIP3 H224999 4.312 3.239 0.800 3.1029 2.0376 -1.1567 + 814TIP3 OH225000 7.158 5.605 8.495 0.2740 -0.4583 0.0197 + 814TIP3 H125001 7.162 5.684 8.440 -0.9744 -0.7982 -0.5907 + 814TIP3 H225002 7.152 5.639 8.584 -0.8165 0.1741 -0.2683 + 815TIP3 OH225003 1.669 3.215 0.052 -0.0480 0.1132 -0.1926 + 815TIP3 H125004 1.603 3.154 0.019 -0.2222 0.7936 -1.1294 + 815TIP3 H225005 1.686 3.185 0.141 -3.4851 1.4534 1.0626 + 816TIP3 OH225006 4.864 0.489 8.924 -0.1818 -0.1187 -0.0770 + 816TIP3 H125007 4.941 0.433 8.926 -0.5941 -0.6911 0.0692 + 816TIP3 H225008 4.842 0.503 9.017 -2.0131 -2.4533 -0.0641 + 817TIP3 OH225009 1.987 1.963 8.140 0.0780 0.1423 0.4863 + 817TIP3 H125010 1.921 1.970 8.071 -0.7925 -1.1673 1.1451 + 817TIP3 H225011 1.949 2.013 8.213 -1.6530 -2.9469 1.8818 + 818TIP3 OH225012 5.254 1.991 9.212 0.1204 0.0339 0.1487 + 818TIP3 H125013 5.173 1.942 9.227 -1.3831 2.2592 -0.1849 + 818TIP3 H225014 5.321 1.924 9.197 -1.1913 -1.9238 2.5218 + 819TIP3 OH225015 1.368 1.404 8.996 -0.1851 -0.7831 -0.3162 + 819TIP3 H125016 1.464 1.405 9.000 -0.1524 1.4034 -0.3539 + 819TIP3 H225017 1.341 1.383 9.086 0.4074 2.1562 0.6571 + 820TIP3 OH225018 4.245 0.036 9.595 -0.5393 0.3143 -0.5358 + 820TIP3 H125019 4.151 0.030 9.612 0.0107 -2.5461 2.4874 + 820TIP3 H225020 4.280 -0.048 9.625 2.9940 1.2500 -1.6413 + 821TIP3 OH225021 4.523 0.597 0.044 -0.2105 0.3361 -0.5398 + 821TIP3 H125022 4.471 0.677 0.060 -0.4243 -0.2603 2.3342 + 821TIP3 H225023 4.465 0.526 0.070 0.5660 -0.6599 -1.4680 + 822TIP3 OH225024 5.587 6.534 9.083 -0.1451 0.2729 -0.1108 + 822TIP3 H125025 5.638 6.453 9.090 1.0363 1.1532 2.8307 + 822TIP3 H225026 5.653 6.603 9.074 -1.1512 0.9957 -3.2276 + 823TIP3 OH225027 4.013 2.687 9.379 -0.2850 -0.0132 -0.2567 + 823TIP3 H125028 4.036 2.758 9.439 1.5438 -0.7505 -0.0235 + 823TIP3 H225029 3.989 2.731 9.297 -0.6775 0.9111 0.3356 + 824TIP3 OH225030 3.539 1.303 0.788 0.1756 -0.4473 0.4803 + 824TIP3 H125031 3.574 1.284 0.701 0.9459 -1.5989 1.0191 + 824TIP3 H225032 3.477 1.233 0.805 -0.1940 -0.0636 0.7542 + 825TIP3 OH225033 2.359 6.613 7.239 -0.4568 -0.2619 -0.3906 + 825TIP3 H125034 2.369 6.557 7.162 -0.9495 -1.1986 0.2146 + 825TIP3 H225035 2.279 6.663 7.222 -0.4161 -0.2700 -0.6059 + 826TIP3 OH225036 7.281 1.730 0.367 -0.0568 0.3244 0.0809 + 826TIP3 H125037 7.190 1.701 0.374 0.1397 -0.6527 -1.1219 + 826TIP3 H225038 7.289 1.764 0.278 -0.0024 3.2750 1.0862 + 827TIP3 OH225039 4.555 3.645 1.031 -0.2634 -0.4232 0.6123 + 827TIP3 H125040 4.540 3.598 1.113 -0.1230 0.8922 1.4223 + 827TIP3 H225041 4.479 3.703 1.023 -0.3732 -0.6747 -0.2965 + 828TIP3 OH225042 6.227 4.041 9.993 0.4066 0.0328 -0.4581 + 828TIP3 H125043 6.211 3.960 10.042 -2.4491 0.4002 -0.6567 + 828TIP3 H225044 6.314 4.028 9.954 -1.0189 -4.2394 -2.8556 + 829TIP3 OH225045 2.054 3.689 8.023 -0.8045 -0.3441 0.2644 + 829TIP3 H125046 2.144 3.721 8.020 -0.0736 -2.0992 1.5032 + 829TIP3 H225047 2.022 3.718 8.109 -0.7068 -1.3686 0.6695 + 830TIP3 OH225048 7.485 4.985 2.587 0.0076 -0.4228 -0.0740 + 830TIP3 H125049 7.532 5.003 2.668 0.7183 1.5068 -0.8620 + 830TIP3 H225050 7.437 5.065 2.568 -0.6729 -1.0607 -1.2302 + 831TIP3 OH225051 1.870 2.873 9.226 -0.2051 0.3200 0.0632 + 831TIP3 H125052 1.936 2.829 9.279 -0.8509 1.0651 1.5263 + 831TIP3 H225053 1.814 2.802 9.193 0.7124 -0.2195 -0.3816 + 832TIP3 OH225054 6.365 2.711 0.885 -0.1190 -0.3456 0.3508 + 832TIP3 H125055 6.346 2.682 0.974 -0.2724 -2.4027 -0.3007 + 832TIP3 H225056 6.393 2.802 0.895 -0.8914 -0.2789 2.3983 + 833TIP3 OH225057 2.587 6.906 9.109 0.6745 -0.1945 -0.1377 + 833TIP3 H125058 2.643 6.839 9.070 2.0084 0.5672 0.4020 + 833TIP3 H225059 2.648 6.964 9.156 -0.6721 0.1048 1.3054 + 834TIP3 OH225060 4.382 1.911 1.974 0.2230 0.3198 0.2835 + 834TIP3 H125061 4.418 1.896 1.887 1.2978 0.8441 0.6311 + 834TIP3 H225062 4.287 1.911 1.960 0.3886 1.2424 -1.0359 + 835TIP3 OH225063 3.800 5.764 1.401 -0.1237 -0.4646 -0.0386 + 835TIP3 H125064 3.851 5.844 1.387 -1.3195 0.2177 -0.6843 + 835TIP3 H225065 3.736 5.788 1.468 -1.3309 -0.4465 -1.1500 + 836TIP3 OH225066 0.634 4.719 1.477 0.1305 -0.2502 -0.1871 + 836TIP3 H125067 0.716 4.763 1.455 1.5917 -2.5538 0.3442 + 836TIP3 H225068 0.642 4.699 1.570 -1.2913 -0.0626 -0.0052 + 837TIP3 OH225069 0.332 7.472 9.713 0.3269 0.1286 -0.1835 + 837TIP3 H125070 0.386 7.486 9.791 0.4484 2.0424 -0.5577 + 837TIP3 H225071 0.332 7.557 9.668 -2.3921 0.0216 -0.5824 + 838TIP3 OH225072 7.501 3.612 0.831 0.2451 0.3662 0.7020 + 838TIP3 H125073 7.559 3.536 0.825 1.9306 1.7099 -1.3345 + 838TIP3 H225074 7.552 3.678 0.878 0.1802 1.3452 -0.5443 + 839TIP3 OH225075 6.079 1.631 8.303 -0.2558 -0.0156 0.0443 + 839TIP3 H125076 6.171 1.646 8.285 -0.5288 1.5707 -0.1921 + 839TIP3 H225077 6.048 1.578 8.230 -0.0185 1.3814 -1.1218 + 840TIP3 OH225078 0.973 2.673 0.558 -0.0073 0.3475 0.1205 + 840TIP3 H125079 1.060 2.708 0.539 0.2732 -0.5471 -0.3136 + 840TIP3 H225080 0.936 2.653 0.472 0.2761 -1.4021 0.3610 + 841TIP3 OH225081 2.655 1.814 7.326 0.0668 -0.3068 0.5167 + 841TIP3 H125082 2.569 1.806 7.285 0.8745 0.9631 -1.5802 + 841TIP3 H225083 2.717 1.800 7.254 1.6173 -0.6198 1.8587 + 842TIP3 OH225084 4.991 1.628 9.443 0.1854 0.3902 0.2518 + 842TIP3 H125085 4.915 1.598 9.394 1.1265 -0.7568 -0.5653 + 842TIP3 H225086 4.976 1.597 9.532 -0.7925 1.1163 0.3534 + 843TIP3 OH225087 1.809 0.606 9.965 -0.4614 0.3877 0.2210 + 843TIP3 H125088 1.837 0.697 9.964 2.7870 -0.4246 1.7073 + 843TIP3 H225089 1.839 0.571 9.881 -0.9848 0.5043 -0.0156 + 844TIP3 OH225090 0.106 5.027 2.942 0.0179 0.2426 -0.4211 + 844TIP3 H125091 0.090 5.082 2.866 2.1730 -0.6192 -1.5922 + 844TIP3 H225092 0.114 5.088 3.015 -0.8752 1.1822 -1.0842 + 845TIP3 OH225093 6.878 3.154 2.737 -0.4301 0.4275 0.0331 + 845TIP3 H125094 6.952 3.210 2.763 -0.7984 0.3858 1.2488 + 845TIP3 H225095 6.834 3.134 2.820 -1.4629 -0.0295 -0.6145 + 846TIP3 OH225096 6.479 0.756 8.491 -0.4559 0.6188 0.4460 + 846TIP3 H125097 6.462 0.841 8.449 -0.3834 -0.1649 -1.2783 + 846TIP3 H225098 6.469 0.693 8.420 -0.5437 -0.8324 1.7088 + 847TIP3 OH225099 2.716 1.091 7.749 -0.1488 0.3090 -0.3614 + 847TIP3 H125100 2.678 1.027 7.690 -0.4116 0.5235 -0.4212 + 847TIP3 H225101 2.772 1.038 7.808 -0.3481 0.0295 -0.4214 + 848TIP3 OH225102 4.047 5.603 1.985 0.0799 0.1809 0.1453 + 848TIP3 H125103 4.083 5.679 2.031 -0.7269 0.4784 0.3168 + 848TIP3 H225104 4.029 5.539 2.054 0.7551 -0.1684 0.0014 + 849TIP3 OH225105 6.267 4.701 7.881 -0.4274 0.3846 0.0106 + 849TIP3 H125106 6.277 4.615 7.921 -1.7867 0.0291 -0.3607 + 849TIP3 H225107 6.307 4.761 7.943 -0.1577 -0.4286 0.6465 + 850TIP3 OH225108 4.745 0.820 7.711 0.5920 -0.1943 -0.8125 + 850TIP3 H125109 4.724 0.799 7.801 0.6391 0.5449 -0.6248 + 850TIP3 H225110 4.662 0.845 7.671 0.3254 -1.8031 -1.3556 + 851TIP3 OH225111 5.864 7.293 9.842 -0.1171 0.1334 -0.0283 + 851TIP3 H125112 5.866 7.287 9.938 -1.0745 -0.9031 -0.0398 + 851TIP3 H225113 5.791 7.236 9.817 -1.8209 2.6398 -1.2010 + 852TIP3 OH225114 4.495 2.138 7.172 -0.1531 -0.0296 -0.3765 + 852TIP3 H125115 4.508 2.048 7.204 0.6325 -0.2086 -1.1585 + 852TIP3 H225116 4.568 2.153 7.113 -1.1720 0.5396 -1.5332 + 853TIP3 OH225117 4.593 4.343 9.473 -0.6064 -0.2785 0.0837 + 853TIP3 H125118 4.674 4.376 9.434 -1.2954 1.6615 0.1587 + 853TIP3 H225119 4.604 4.248 9.476 2.0755 -0.0170 1.0333 + 854TIP3 OH225120 7.349 4.316 1.449 -0.5247 -0.2985 -0.0298 + 854TIP3 H125121 7.359 4.230 1.490 -3.2334 -0.3003 0.7568 + 854TIP3 H225122 7.348 4.298 1.355 -0.1193 -0.9753 0.0887 + 855TIP3 OH225123 2.686 0.436 8.785 0.7242 -0.3151 0.2317 + 855TIP3 H125124 2.753 0.375 8.815 -0.1299 -1.4872 -0.2029 + 855TIP3 H225125 2.725 0.481 8.711 1.7911 0.5393 1.2707 + 856TIP3 OH225126 6.922 5.942 1.400 0.1240 -0.5395 0.2874 + 856TIP3 H125127 6.906 6.035 1.420 -0.7435 -0.0340 -2.4130 + 856TIP3 H225128 7.015 5.939 1.377 -0.0004 -0.2090 -0.2663 + 857TIP3 OH225129 0.262 3.155 0.514 -0.0379 -0.8861 0.3258 + 857TIP3 H125130 0.240 3.087 0.578 -0.2381 -0.9623 0.1777 + 857TIP3 H225131 0.183 3.164 0.461 0.6283 -1.9004 -0.8793 + 858TIP3 OH225132 1.518 6.717 8.104 -0.2991 -0.1678 0.1227 + 858TIP3 H125133 1.454 6.742 8.037 -0.8453 -1.7106 0.0157 + 858TIP3 H225134 1.465 6.688 8.178 0.2526 -1.5210 0.0181 + 859TIP3 OH225135 3.074 2.239 9.139 -0.0533 0.3561 0.0449 + 859TIP3 H125136 3.050 2.190 9.218 -0.9704 1.1941 0.3128 + 859TIP3 H225137 2.994 2.239 9.087 -0.2121 1.9068 0.2470 + 860TIP3 OH225138 6.817 2.898 2.869 0.2899 -0.2853 -0.1415 + 860TIP3 H125139 6.907 2.890 2.901 -0.3796 -0.6470 1.8284 + 860TIP3 H225140 6.764 2.902 2.949 -1.3946 0.6937 -1.2414 + 861TIP3 OH225141 3.226 3.580 7.442 -0.2383 -0.4034 -0.4008 + 861TIP3 H125142 3.195 3.668 7.464 -1.1696 -0.8921 0.3613 + 861TIP3 H225143 3.199 3.526 7.517 3.7833 -0.6718 1.1156 + 862TIP3 OH225144 1.890 0.551 0.995 0.0628 0.2595 0.1935 + 862TIP3 H125145 1.800 0.561 0.964 -0.2347 2.7545 1.6852 + 862TIP3 H225146 1.941 0.611 0.941 0.5048 0.3009 0.6475 + 863TIP3 OH225147 2.699 5.181 1.651 0.5407 0.4220 0.1811 + 863TIP3 H125148 2.656 5.241 1.590 0.0425 -1.1653 -1.0900 + 863TIP3 H225149 2.791 5.205 1.647 0.2497 1.6611 0.3728 + 864TIP3 OH225150 4.420 3.008 8.442 0.0551 0.4558 -0.0222 + 864TIP3 H125151 4.333 3.036 8.471 -0.0692 -0.6384 0.7462 + 864TIP3 H225152 4.474 3.013 8.520 0.3926 0.0512 -0.2250 + 865TIP3 OH225153 2.293 1.453 7.086 -0.5328 0.7749 0.2485 + 865TIP3 H125154 2.216 1.481 7.036 -0.8397 -1.1700 -0.4525 + 865TIP3 H225155 2.260 1.385 7.145 0.7754 -0.7708 -0.7349 + 866TIP3 OH225156 4.081 3.442 8.231 -0.3343 0.2516 -0.2468 + 866TIP3 H125157 4.049 3.468 8.145 -1.0969 -0.4883 -0.2009 + 866TIP3 H225158 4.081 3.346 8.228 -0.2480 0.2248 0.5399 + 867TIP3 OH225159 0.237 4.584 2.545 0.4203 0.1525 -0.1870 + 867TIP3 H125160 0.143 4.596 2.539 0.4386 0.2346 -0.3100 + 867TIP3 H225161 0.263 4.636 2.621 0.3282 -0.0974 0.0199 + 868TIP3 OH225162 7.014 3.402 3.173 -0.1200 -0.2164 -0.6040 + 868TIP3 H125163 7.035 3.474 3.232 2.0849 0.6597 -2.3109 + 868TIP3 H225164 7.094 3.389 3.122 -2.0248 -0.5563 -3.7773 + 869TIP3 OH225165 7.539 6.936 2.388 -0.0124 -0.1555 0.3366 + 869TIP3 H125166 7.536 6.894 2.302 0.9412 1.4753 -0.5260 + 869TIP3 H225167 7.601 6.883 2.438 -0.8290 -1.3158 0.1862 + 870TIP3 OH225168 5.627 4.131 7.549 0.2535 -0.0161 0.0366 + 870TIP3 H125169 5.616 4.206 7.491 -1.8097 0.3569 0.8407 + 870TIP3 H225170 5.720 4.109 7.541 0.5454 1.5027 -1.5490 + 871TIP3 OH225171 4.190 4.676 7.861 0.0299 0.0065 0.4309 + 871TIP3 H125172 4.116 4.726 7.825 0.0012 0.4623 1.0950 + 871TIP3 H225173 4.149 4.613 7.920 0.1221 -0.2645 0.2058 + 872TIP3 OH225174 3.506 3.066 0.594 -0.0245 0.3143 0.2718 + 872TIP3 H125175 3.602 3.069 0.596 0.0225 -0.6264 0.1665 + 872TIP3 H225176 3.485 3.051 0.502 -0.4473 3.9543 -0.3574 + 873TIP3 OH225177 2.953 6.839 2.845 -0.1149 -0.1257 0.0584 + 873TIP3 H125178 2.878 6.865 2.792 0.1022 -0.4512 -0.4251 + 873TIP3 H225179 2.942 6.745 2.859 -1.4844 0.3492 2.7534 + 874TIP3 OH225180 5.849 2.707 7.976 -0.6457 0.3821 -0.0909 + 874TIP3 H125181 5.934 2.717 8.020 -0.7968 1.6505 -0.0446 + 874TIP3 H225182 5.807 2.636 8.023 -0.3820 1.0240 1.1882 + 875TIP3 OH225183 2.076 4.607 10.100 0.0739 -0.0966 -0.1481 + 875TIP3 H125184 2.016 4.679 10.080 0.9196 0.4982 -0.5849 + 875TIP3 H225185 2.037 4.531 10.055 0.3173 0.5642 -1.5345 + 876TIP3 OH225186 6.441 0.646 0.409 0.1221 0.0040 0.2857 + 876TIP3 H125187 6.480 0.708 0.471 1.8350 0.0499 -0.7772 + 876TIP3 H225188 6.491 0.658 0.328 -1.8233 -0.2859 -1.0473 + 877TIP3 OH225189 6.621 4.167 9.795 -0.3397 0.4146 -0.5773 + 877TIP3 H125190 6.712 4.157 9.820 0.1068 0.4457 -2.0899 + 877TIP3 H225191 6.600 4.258 9.817 0.1692 0.5764 -0.7496 + 878TIP3 OH225192 7.138 5.457 7.324 -0.5993 -0.3525 -0.3621 + 878TIP3 H125193 7.097 5.480 7.408 0.3112 0.1882 -0.0525 + 878TIP3 H225194 7.064 5.438 7.266 -1.3697 1.7173 -0.1436 + 879TIP3 OH225195 4.685 4.535 2.970 -0.5860 -0.6291 -0.3084 + 879TIP3 H125196 4.689 4.594 3.045 -2.9546 -0.2729 -0.3635 + 879TIP3 H225197 4.595 4.544 2.938 -0.6415 -3.2976 -1.1301 + 880TIP3 OH225198 1.246 6.312 3.000 0.2346 -0.0794 0.3819 + 880TIP3 H125199 1.315 6.353 2.948 0.3392 -0.7831 -0.0469 + 880TIP3 H225200 1.256 6.218 2.984 -1.5406 -0.1323 -0.6000 + 881TIP3 OH225201 7.144 1.256 1.250 0.4644 0.0218 0.0596 + 881TIP3 H125202 7.118 1.167 1.225 -1.2220 0.5135 -0.0461 + 881TIP3 H225203 7.115 1.265 1.341 2.1234 -0.0775 0.6237 + 882TIP3 OH225204 0.393 1.598 0.131 -0.1974 0.2208 -0.6715 + 882TIP3 H125205 0.484 1.589 0.160 -0.5513 -0.6473 0.2552 + 882TIP3 H225206 0.393 1.673 0.073 1.3481 -0.4811 -1.6362 + 883TIP3 OH225207 4.361 1.368 9.496 -0.2207 -0.4596 0.2947 + 883TIP3 H125208 4.388 1.363 9.588 0.3884 -0.2228 0.1301 + 883TIP3 H225209 4.367 1.279 9.464 0.4374 -0.3945 0.2395 + 884TIP3 OH225210 7.059 6.935 9.661 -0.2684 -0.3106 -0.6302 + 884TIP3 H125211 7.014 7.017 9.680 -0.6288 -0.7559 0.4973 + 884TIP3 H225212 7.065 6.933 9.565 -0.4716 0.9017 -0.6838 + 885TIP3 OH225213 3.225 2.700 9.728 0.5766 -0.5656 -0.6126 + 885TIP3 H125214 3.241 2.625 9.786 -1.4038 0.9294 2.1004 + 885TIP3 H225215 3.297 2.760 9.747 -0.1701 0.0035 0.5501 + 886TIP3 OH225216 1.639 2.092 2.095 0.6706 0.3430 -0.5293 + 886TIP3 H125217 1.617 2.000 2.077 0.9116 0.4646 -1.4942 + 886TIP3 H225218 1.606 2.107 2.183 -0.8634 -0.2079 -0.9727 + 887TIP3 OH225219 4.451 0.613 0.798 -0.1147 0.2046 -0.2899 + 887TIP3 H125220 4.539 0.606 0.760 0.8330 1.6707 1.4710 + 887TIP3 H225221 4.429 0.523 0.823 -0.7047 -0.8298 -3.8585 + 888TIP3 OH225222 6.917 6.519 0.818 0.4384 0.0047 -0.1346 + 888TIP3 H125223 6.868 6.584 0.767 0.2721 0.0256 0.0492 + 888TIP3 H225224 6.933 6.448 0.756 0.4748 0.1480 -0.2909 + 889TIP3 OH225225 2.051 5.563 7.047 -0.2507 0.0306 0.2664 + 889TIP3 H125226 2.130 5.612 7.025 0.2304 -0.2736 1.2539 + 889TIP3 H225227 1.997 5.568 6.968 0.7669 0.2066 -0.4457 + 890TIP3 OH225228 4.891 5.909 0.490 0.1382 0.2043 0.8118 + 890TIP3 H125229 4.896 6.004 0.500 2.0193 0.0204 2.1071 + 890TIP3 H225230 4.811 5.884 0.537 -0.3353 1.1080 0.5133 + 891TIP3 OH225231 5.496 2.385 7.875 -0.2239 -0.5040 -0.3349 + 891TIP3 H125232 5.514 2.413 7.785 1.8343 1.1671 0.4954 + 891TIP3 H225233 5.429 2.445 7.905 0.7103 0.4548 -0.0904 + 892TIP3 OH225234 5.166 0.179 8.653 0.3458 0.1177 -0.0626 + 892TIP3 H125235 5.221 0.211 8.581 1.3009 2.2472 1.5184 + 892TIP3 H225236 5.200 0.091 8.671 -0.7540 -1.0349 -2.9500 + 893TIP3 OH225237 3.333 1.058 8.299 -0.5035 0.3936 -0.3495 + 893TIP3 H125238 3.252 1.075 8.346 -0.1881 -0.3892 0.5064 + 893TIP3 H225239 3.402 1.086 8.360 -0.1123 0.4041 -0.7926 + 894TIP3 OH225240 3.089 1.306 7.481 0.1637 -0.4596 -0.1246 + 894TIP3 H125241 3.085 1.213 7.459 -0.6597 -0.6518 0.7455 + 894TIP3 H225242 3.092 1.308 7.576 -1.4138 0.4169 -0.0565 + 895TIP3 OH225243 4.840 7.487 8.445 0.2344 0.0124 -0.4434 + 895TIP3 H125244 4.798 7.437 8.375 -1.2577 1.2717 -0.5032 + 895TIP3 H225245 4.930 7.501 8.414 0.3393 -1.5659 -0.9430 + 896TIP3 OH225246 6.232 2.095 9.422 0.6281 -0.0440 -0.7265 + 896TIP3 H125247 6.166 2.162 9.406 -1.6571 -1.9418 0.0964 + 896TIP3 H225248 6.263 2.071 9.335 1.0088 1.5673 -1.0693 + 897TIP3 OH225249 6.859 4.389 9.625 -0.3482 -0.1710 0.0562 + 897TIP3 H125250 6.906 4.465 9.590 0.7986 -1.3982 -1.1888 + 897TIP3 H225251 6.806 4.358 9.552 1.1666 -2.0679 -0.2966 + 898TIP3 OH225252 1.511 3.493 0.769 0.6141 0.0346 -0.5095 + 898TIP3 H125253 1.517 3.518 0.861 2.1260 0.5772 -0.7364 + 898TIP3 H225254 1.417 3.501 0.748 -0.1414 -2.2869 1.5424 + 899TIP3 OH225255 0.288 4.525 9.338 0.2147 -0.5927 0.1715 + 899TIP3 H125256 0.251 4.607 9.373 -0.1338 -1.6169 2.4002 + 899TIP3 H225257 0.348 4.495 9.406 0.5833 -2.0292 -0.7421 + 900TIP3 OH225258 1.733 6.433 0.624 0.1730 -0.4702 0.2108 + 900TIP3 H125259 1.792 6.398 0.557 -0.4973 -0.2411 -0.5179 + 900TIP3 H225260 1.716 6.523 0.596 -1.2269 -0.8060 -0.1081 + 901TIP3 OH225261 3.436 3.617 9.263 -0.2192 0.3360 -0.4868 + 901TIP3 H125262 3.438 3.522 9.265 0.7217 0.1232 -4.1479 + 901TIP3 H225263 3.527 3.643 9.275 -0.4629 0.8013 0.4411 + 902TIP3 OH225264 6.478 5.550 2.500 -0.7468 -0.7284 0.4170 + 902TIP3 H125265 6.485 5.618 2.433 -2.2571 -0.9663 -0.0277 + 902TIP3 H225266 6.566 5.513 2.507 0.0461 1.1121 0.5153 + 903TIP3 OH225267 0.654 2.238 0.835 -0.4507 -0.3483 0.0022 + 903TIP3 H125268 0.582 2.188 0.874 -1.1890 -0.1767 -1.0823 + 903TIP3 H225269 0.701 2.174 0.782 -0.2834 -0.2802 0.0673 + 904TIP3 OH225270 6.174 0.217 8.304 -0.3572 0.1418 -0.3891 + 904TIP3 H125271 6.240 0.219 8.374 0.0015 -1.9955 -0.6115 + 904TIP3 H225272 6.223 0.239 8.225 -0.5011 1.2617 -0.1868 + 905TIP3 OH225273 3.291 1.768 1.312 -0.0182 -0.1046 0.4790 + 905TIP3 H125274 3.263 1.736 1.226 2.2210 -1.2378 0.1009 + 905TIP3 H225275 3.309 1.689 1.363 -0.1731 0.5647 1.6086 + 906TIP3 OH225276 0.112 3.508 7.741 -0.1948 0.2329 -0.5096 + 906TIP3 H125277 0.174 3.561 7.692 -1.4530 1.7292 -0.5821 + 906TIP3 H225278 0.130 3.528 7.833 0.0148 -0.0266 -0.4940 + 907TIP3 OH225279 0.612 6.325 9.965 -0.3036 -0.5511 -0.4105 + 907TIP3 H125280 0.695 6.312 9.919 -0.6627 -0.0516 -1.2283 + 907TIP3 H225281 0.581 6.237 9.984 0.4529 -0.7416 -0.0190 + 908TIP3 OH225282 2.156 4.138 9.980 -0.4096 -0.3836 0.0976 + 908TIP3 H125283 2.092 4.161 9.913 -0.6020 0.8048 0.6781 + 908TIP3 H225284 2.128 4.184 10.059 1.1750 0.2169 0.3541 + 909TIP3 OH225285 5.210 3.706 1.658 -0.0906 -0.3424 -0.1116 + 909TIP3 H125286 5.271 3.634 1.669 -0.9449 -0.7288 2.8994 + 909TIP3 H225287 5.138 3.669 1.606 -0.4755 -1.7145 1.3231 + 910TIP3 OH225288 5.223 5.455 1.973 -0.5395 -0.1246 -1.0440 + 910TIP3 H125289 5.194 5.432 1.885 -1.5771 0.8519 -0.9747 + 910TIP3 H225290 5.173 5.533 1.995 1.8875 1.4741 -0.7722 + 911TIP3 OH225291 0.934 2.582 7.929 0.2034 -1.0098 -1.1377 + 911TIP3 H125292 1.019 2.607 7.965 -0.7287 1.7390 -0.5865 + 911TIP3 H225293 0.933 2.621 7.842 0.0884 -2.4250 -1.7941 + 912TIP3 OH225294 2.387 1.416 1.833 0.4720 -0.3470 -0.0012 + 912TIP3 H125295 2.308 1.448 1.789 1.2585 0.9171 -0.5368 + 912TIP3 H225296 2.353 1.366 1.908 -0.8445 -0.9868 -0.9726 + 913TIP3 OH225297 2.855 1.412 2.433 0.1833 -0.0807 0.0902 + 913TIP3 H125298 2.777 1.467 2.434 1.2975 1.6158 -0.7132 + 913TIP3 H225299 2.910 1.448 2.503 0.9433 -0.1547 -0.4609 + 914TIP3 OH225300 5.535 7.522 9.952 -0.2453 0.4582 -0.2114 + 914TIP3 H125301 5.455 7.543 10.001 -1.3302 -1.6939 -0.9485 + 914TIP3 H225302 5.512 7.536 9.860 -0.2988 -1.5250 -0.5493 + 915TIP3 OH225303 3.353 1.382 7.499 0.2094 0.8462 -0.1608 + 915TIP3 H125304 3.388 1.453 7.446 1.2838 -0.0172 -0.6516 + 915TIP3 H225305 3.268 1.362 7.460 1.1704 -0.0789 -1.9084 + 916TIP3 OH225306 2.490 1.458 6.902 -0.3041 -0.0270 0.0628 + 916TIP3 H125307 2.427 1.455 6.974 -1.6583 -0.1067 -1.0668 + 916TIP3 H225308 2.439 1.432 6.825 0.6976 1.4532 -1.1811 + 917TIP3 OH225309 0.262 5.690 9.846 0.0666 0.1333 0.1098 + 917TIP3 H125310 0.331 5.703 9.782 0.4825 -0.3116 0.4586 + 917TIP3 H225311 0.198 5.634 9.802 -0.0758 0.5508 -0.2159 + 918TIP3 OH225312 2.605 2.452 1.418 0.6629 0.1563 -0.0828 + 918TIP3 H125313 2.697 2.445 1.442 0.7197 -1.4117 -0.6379 + 918TIP3 H225314 2.561 2.388 1.473 -0.0847 0.7843 0.0704 + 919TIP3 OH225315 5.555 6.524 1.012 0.2108 0.5407 0.1089 + 919TIP3 H125316 5.485 6.509 0.948 -1.3183 1.7711 1.4187 + 919TIP3 H225317 5.564 6.440 1.056 -0.4078 0.3543 -0.1024 + 920TIP3 OH225318 4.980 4.339 8.937 -0.4031 0.2916 -0.4604 + 920TIP3 H125319 4.887 4.360 8.946 -0.1764 1.0600 0.2457 + 920TIP3 H225320 5.022 4.424 8.927 0.4902 0.2051 1.9254 + 921TIP3 OH225321 5.786 6.729 9.554 -0.2168 0.0716 -1.1038 + 921TIP3 H125322 5.694 6.708 9.570 -0.3822 0.2261 -1.7969 + 921TIP3 H225323 5.834 6.654 9.588 -0.5338 0.3882 0.0837 + 922TIP3 OH225324 1.161 4.127 0.182 -0.0755 0.4615 -0.0073 + 922TIP3 H125325 1.100 4.196 0.155 -0.4592 -0.0706 -0.5185 + 922TIP3 H225326 1.173 4.074 0.104 -1.6330 -1.4372 0.9673 + 923TIP3 OH225327 7.498 0.055 8.162 -0.4188 -0.2875 -0.0212 + 923TIP3 H125328 7.526 -0.024 8.116 2.1783 -0.1928 1.2245 + 923TIP3 H225329 7.527 0.127 8.107 -1.7979 -0.1567 -0.6142 + 924TIP3 OH225330 7.307 5.131 8.578 -0.3650 0.3986 -0.1429 + 924TIP3 H125331 7.253 5.209 8.565 -1.2922 -0.0167 1.0547 + 924TIP3 H225332 7.311 5.120 8.673 1.3350 0.0596 -0.2187 + 925TIP3 OH225333 1.652 4.991 1.178 0.3304 -0.5990 0.3822 + 925TIP3 H125334 1.711 5.025 1.245 1.5576 -2.0582 0.1098 + 925TIP3 H225335 1.694 5.015 1.095 1.5016 -3.0818 0.1807 + 926TIP3 OH225336 6.089 1.899 1.811 0.7876 -0.6605 0.0081 + 926TIP3 H125337 6.067 1.950 1.889 1.2555 0.5524 -0.6251 + 926TIP3 H225338 6.141 1.958 1.757 0.5076 -1.4781 -1.2167 + 927TIP3 OH225339 7.147 6.791 7.894 -0.2047 0.7329 -0.1988 + 927TIP3 H125340 7.101 6.874 7.908 -0.4040 0.5353 0.3354 + 927TIP3 H225341 7.197 6.805 7.813 -1.3369 0.8890 -0.8965 + 928TIP3 OH225342 6.886 4.573 2.077 0.5515 -0.6935 0.4157 + 928TIP3 H125343 6.962 4.535 2.034 -0.0395 -1.2303 -0.1771 + 928TIP3 H225344 6.829 4.498 2.096 -0.0500 -0.2450 0.4098 + 929TIP3 OH225345 1.380 3.570 1.022 -0.0028 -0.1484 0.0721 + 929TIP3 H125346 1.294 3.547 0.986 0.5018 -1.1613 -0.5579 + 929TIP3 H225347 1.361 3.619 1.101 -1.1713 -0.8088 0.2294 + 930TIP3 OH225348 0.707 6.039 8.389 0.1526 -0.3522 0.1560 + 930TIP3 H125349 0.638 6.059 8.325 -1.6682 -3.1595 1.0544 + 930TIP3 H225350 0.747 5.958 8.357 2.5646 0.7842 0.1024 + 931TIP3 OH225351 0.622 1.826 9.513 0.0452 -0.4411 0.1301 + 931TIP3 H125352 0.571 1.746 9.527 0.4315 -0.6827 0.2035 + 931TIP3 H225353 0.675 1.834 9.592 -2.2172 1.6219 1.5703 + 932TIP3 OH225354 3.072 0.328 7.437 0.1881 0.3614 -0.5374 + 932TIP3 H125355 3.045 0.306 7.348 -1.6745 -0.8419 0.2576 + 932TIP3 H225356 3.167 0.315 7.437 0.2608 0.6607 -2.3971 + 933TIP3 OH225357 2.025 6.875 1.061 -0.3938 -0.2428 -0.4292 + 933TIP3 H125358 2.116 6.858 1.087 0.3870 1.2072 -1.9990 + 933TIP3 H225359 2.013 6.969 1.078 -0.6642 0.1874 -2.7695 + 934TIP3 OH225360 4.838 5.734 2.531 -0.2506 -0.3695 -0.1136 + 934TIP3 H125361 4.873 5.748 2.619 0.6370 -1.4807 -0.2638 + 934TIP3 H225362 4.786 5.813 2.512 -0.8480 -0.3277 1.5758 + 935TIP3 OH225363 5.999 7.158 1.962 -0.2179 -0.2517 0.5006 + 935TIP3 H125364 5.959 7.085 2.008 -0.4584 -0.5588 -0.1805 + 935TIP3 H225365 5.927 7.199 1.914 0.1071 -0.2213 0.0321 + 936TIP3 OH225366 4.409 6.296 1.374 -0.6079 -0.3121 -0.4942 + 936TIP3 H125367 4.431 6.262 1.460 -0.6628 0.2983 -0.2310 + 936TIP3 H225368 4.481 6.355 1.352 -0.6775 -0.3332 -0.7918 + 937TIP3 OH225369 6.853 1.655 8.716 0.4835 -0.4424 0.3633 + 937TIP3 H125370 6.850 1.745 8.747 -0.5737 -0.4099 0.2072 + 937TIP3 H225371 6.891 1.661 8.628 0.4819 -0.1582 0.3812 + 938TIP3 OH225372 0.127 3.805 8.446 -0.0405 -0.4026 -0.8267 + 938TIP3 H125373 0.115 3.896 8.473 1.4389 -0.1929 -0.7845 + 938TIP3 H225374 0.211 3.805 8.400 -0.4757 -1.5781 -1.6409 + 939TIP3 OH225375 2.503 4.043 7.371 0.1957 -0.2402 0.5409 + 939TIP3 H125376 2.565 4.116 7.366 0.0018 -0.1432 -0.9207 + 939TIP3 H225377 2.544 3.972 7.321 -0.7264 -0.2696 -0.2099 + 940TIP3 OH225378 4.775 0.451 0.768 -0.8952 0.3565 -0.4560 + 940TIP3 H125379 4.759 0.525 0.708 -0.8715 1.1002 0.4297 + 940TIP3 H225380 4.720 0.470 0.844 -2.4906 -1.5986 -1.0352 + 941TIP3 OH225381 1.986 5.065 9.913 -1.0014 0.0506 0.2265 + 941TIP3 H125382 2.079 5.086 9.904 -0.4956 -2.3169 -0.7606 + 941TIP3 H225383 1.985 4.973 9.939 -3.0805 0.2852 1.1752 + 942TIP3 OH225384 1.265 7.335 1.460 -0.0116 0.0713 -0.4776 + 942TIP3 H125385 1.238 7.311 1.548 3.0486 3.3304 1.6091 + 942TIP3 H225386 1.214 7.413 1.440 0.5762 0.3696 -0.8296 + 943TIP3 OH225387 0.190 1.710 9.634 -0.0596 0.0305 -0.0942 + 943TIP3 H125388 0.097 1.693 9.647 -0.0916 0.2084 -0.0842 + 943TIP3 H225389 0.210 1.673 9.548 -1.0026 3.3003 -1.8742 + 944TIP3 OH225390 0.558 3.595 0.121 0.4064 0.4497 -0.5261 + 944TIP3 H125391 0.580 3.604 0.028 -1.8516 0.1555 -1.1615 + 944TIP3 H225392 0.505 3.672 0.141 1.2562 0.7464 0.6738 + 945TIP3 OH225393 6.570 0.698 1.461 0.0333 -0.7312 0.5450 + 945TIP3 H125394 6.547 0.613 1.423 -0.7534 -1.0577 1.7019 + 945TIP3 H225395 6.665 0.698 1.464 0.0938 -1.0399 -0.6234 + 946TIP3 OH225396 7.206 1.193 7.228 0.9210 -0.0182 0.1149 + 946TIP3 H125397 7.222 1.248 7.152 1.9478 0.0005 0.3265 + 946TIP3 H225398 7.157 1.248 7.289 0.0287 -0.0560 -0.5408 + 947TIP3 OH225399 2.701 1.672 6.841 0.1429 -0.1168 -0.7289 + 947TIP3 H125400 2.626 1.719 6.804 -0.8995 0.8171 2.2523 + 947TIP3 H225401 2.664 1.590 6.873 0.8019 -0.4728 -0.8667 + 948TIP3 OH225402 2.636 5.081 2.406 -0.9216 0.4722 -0.4807 + 948TIP3 H125403 2.641 5.011 2.341 -1.7488 -0.2538 0.1988 + 948TIP3 H225404 2.584 5.043 2.477 0.1923 1.1435 0.7264 + 949TIP3 OH225405 2.597 1.705 8.286 -0.2351 -0.0107 -0.5671 + 949TIP3 H125406 2.506 1.691 8.260 -0.4445 -0.4234 0.3524 + 949TIP3 H225407 2.648 1.679 8.209 -0.8878 0.1971 -1.0783 + 950TIP3 OH225408 5.292 6.900 0.757 0.6853 -0.2422 0.7493 + 950TIP3 H125409 5.305 6.886 0.851 -0.0281 -0.3406 0.8402 + 950TIP3 H225410 5.224 6.837 0.733 -0.4315 0.9971 0.5415 + 951TIP3 OH225411 3.975 7.281 1.496 0.2813 -1.0142 -0.7695 + 951TIP3 H125412 4.062 7.277 1.456 1.8787 0.8142 2.1425 + 951TIP3 H225413 3.966 7.197 1.542 0.9229 -0.8828 -0.3880 + 952TIP3 OH225414 7.234 5.050 1.453 -0.3001 0.6753 -0.3430 + 952TIP3 H125415 7.172 5.023 1.385 0.9427 -1.0392 -0.8516 + 952TIP3 H225416 7.253 5.142 1.433 0.0519 0.2106 -2.3564 + 953TIP3 OH225417 3.790 5.308 1.132 0.2819 0.1072 0.2017 + 953TIP3 H125418 3.799 5.329 1.039 -0.9692 -0.5650 -0.0947 + 953TIP3 H225419 3.746 5.385 1.169 -0.9034 -0.3859 -0.1441 + 954TIP3 OH225420 1.593 7.056 8.459 0.6274 0.1342 0.1707 + 954TIP3 H125421 1.538 7.134 8.466 0.3888 0.2030 -1.7704 + 954TIP3 H225422 1.681 7.086 8.482 0.5109 0.9524 -0.4212 + 955TIP3 OH225423 0.076 4.861 0.214 -0.2530 -0.0234 0.1498 + 955TIP3 H125424 0.009 4.831 0.275 -0.3338 0.5562 0.3552 + 955TIP3 H225425 0.055 4.953 0.200 0.5136 0.1699 0.2357 + 956TIP3 OH225426 0.564 1.256 0.226 0.0471 -0.1231 -0.8537 + 956TIP3 H125427 0.602 1.343 0.213 0.8694 -0.1042 1.2933 + 956TIP3 H225428 0.475 1.263 0.190 -1.1070 2.6585 2.1211 + 957TIP3 OH225429 1.000 6.334 7.894 -0.5279 0.5507 -0.6045 + 957TIP3 H125430 0.942 6.265 7.928 -1.8290 1.2877 -1.2784 + 957TIP3 H225431 1.020 6.306 7.805 0.7608 -0.0598 -0.1424 + 958TIP3 OH225432 0.077 3.579 8.770 0.3634 -0.1246 -0.7125 + 958TIP3 H125433 0.016 3.604 8.700 1.0442 -0.6199 -1.5176 + 958TIP3 H225434 0.065 3.484 8.779 0.6578 -0.1453 -0.5279 + 959TIP3 OH225435 6.229 2.316 7.367 -0.3489 0.3533 -0.7562 + 959TIP3 H125436 6.180 2.379 7.314 -1.4554 0.0518 -0.1180 + 959TIP3 H225437 6.217 2.233 7.323 -1.6795 0.0114 0.1827 + 960TIP3 OH225438 3.939 3.286 6.811 -0.0451 -0.3837 0.6786 + 960TIP3 H125439 4.033 3.286 6.795 0.1896 0.3129 1.9476 + 960TIP3 H225440 3.931 3.280 6.906 -1.3044 -1.2201 0.5419 + 961TIP3 OH225441 4.689 3.683 7.788 -0.6110 0.0173 -0.1831 + 961TIP3 H125442 4.667 3.648 7.701 1.1261 -1.1640 -0.2169 + 961TIP3 H225443 4.749 3.618 7.825 -2.4753 -0.2688 2.5707 + 962TIP3 OH225444 4.624 4.062 7.489 0.8961 1.0475 -0.5628 + 962TIP3 H125445 4.650 4.069 7.581 0.9419 0.2993 -0.5147 + 962TIP3 H225446 4.669 3.984 7.457 -1.5795 -0.5566 -0.3538 + 963TIP3 OH225447 3.353 3.163 3.011 0.2745 -0.2787 0.1526 + 963TIP3 H125448 3.413 3.229 2.975 1.5882 -1.3466 0.3238 + 963TIP3 H225449 3.408 3.106 3.064 -0.4732 -2.5731 -1.3641 + 964TIP3 OH225450 7.286 7.530 2.254 0.5903 -0.3588 -0.3569 + 964TIP3 H125451 7.256 7.459 2.198 -0.8222 -0.1845 0.1403 + 964TIP3 H225452 7.321 7.486 2.332 1.7219 -0.5617 -0.9481 + 965TIP3 OH225453 0.726 7.377 7.989 -0.2008 -0.2068 0.0620 + 965TIP3 H125454 0.640 7.401 8.023 -1.0000 -2.9871 0.2988 + 965TIP3 H225455 0.783 7.379 8.065 -0.4995 -0.1502 0.2888 + 966TIP3 OH225456 1.063 4.417 0.292 -0.0447 -0.3916 0.1253 + 966TIP3 H125457 0.974 4.432 0.259 -0.1335 0.5052 0.7626 + 966TIP3 H225458 1.062 4.450 0.381 0.4000 -2.1541 0.8252 + 967TIP3 OH225459 4.293 2.771 9.153 0.3096 -0.3671 -0.2796 + 967TIP3 H125460 4.218 2.831 9.154 0.2209 -0.3673 -2.3530 + 967TIP3 H225461 4.369 2.828 9.166 0.0712 -0.1166 0.0331 + 968TIP3 OH225462 5.127 4.981 7.562 -0.5267 0.5275 0.0736 + 968TIP3 H125463 5.138 4.909 7.624 -0.4041 -0.0993 -0.6638 + 968TIP3 H225464 5.041 5.018 7.584 0.7354 2.3029 2.6189 + 969TIP3 OH225465 1.001 3.408 9.998 0.5881 0.2331 0.3409 + 969TIP3 H125466 0.975 3.322 10.031 1.0581 0.1701 0.5567 + 969TIP3 H225467 0.937 3.428 9.930 1.0920 -0.7626 -0.4475 + 970TIP3 OH225468 1.804 0.794 7.823 -0.2569 0.0496 0.0525 + 970TIP3 H125469 1.834 0.709 7.789 -1.4260 -0.5452 0.4584 + 970TIP3 H225470 1.709 0.784 7.831 -0.2608 0.9654 1.3320 + 971TIP3 OH225471 5.516 0.548 8.027 0.7193 1.0051 0.2887 + 971TIP3 H125472 5.533 0.455 8.035 -0.1366 0.8065 -0.0803 + 971TIP3 H225473 5.496 0.577 8.116 0.4829 0.7288 0.3266 + 972TIP3 OH225474 5.623 3.002 10.033 -0.1813 0.0413 0.1893 + 972TIP3 H125475 5.646 3.069 10.098 -0.8066 -0.5315 1.0364 + 972TIP3 H225476 5.599 3.051 9.955 0.5532 0.7556 0.4016 + 973TIP3 OH225477 6.756 4.258 0.695 -0.1541 0.4503 -0.8159 + 973TIP3 H125478 6.850 4.275 0.695 -0.4075 1.9935 -1.0005 + 973TIP3 H225479 6.718 4.329 0.642 -1.5312 0.5735 0.2643 + 974TIP3 OH225480 1.563 5.610 8.561 0.0409 -0.2512 -0.2956 + 974TIP3 H125481 1.514 5.641 8.637 0.3769 -0.6827 0.1115 + 974TIP3 H225482 1.535 5.665 8.489 -1.7776 -1.1168 -0.2845 + 975TIP3 OH225483 0.176 3.529 6.825 0.0225 0.6373 0.5611 + 975TIP3 H125484 0.100 3.580 6.851 0.6724 1.4048 0.9961 + 975TIP3 H225485 0.240 3.593 6.794 0.5653 0.0267 0.3711 + 976TIP3 OH225486 3.772 5.076 0.823 0.4629 0.4549 0.2963 + 976TIP3 H125487 3.809 5.021 0.754 -2.7232 -1.8824 0.1993 + 976TIP3 H225488 3.732 5.014 0.884 -1.8921 2.5676 1.0951 + 977TIP3 OH225489 7.115 7.167 0.948 -0.0764 0.2338 -0.1444 + 977TIP3 H125490 7.100 7.257 0.920 0.2010 0.3766 0.1635 + 977TIP3 H225491 7.209 7.153 0.936 0.1722 0.5067 1.2823 + 978TIP3 OH225492 5.248 5.817 0.455 0.4074 -0.0033 -0.0268 + 978TIP3 H125493 5.177 5.753 0.463 -1.5111 1.7555 -1.9386 + 978TIP3 H225494 5.305 5.781 0.387 0.2518 -0.4431 0.0684 + 979TIP3 OH225495 2.940 5.446 7.903 0.0209 -0.7388 -0.0660 + 979TIP3 H125496 3.003 5.410 7.841 0.0760 -0.8545 0.0579 + 979TIP3 H225497 2.970 5.535 7.920 1.1882 -1.3860 1.4049 + 980TIP3 OH225498 6.031 0.060 7.983 0.0017 0.2085 -0.3009 + 980TIP3 H125499 6.020 0.010 7.903 2.0445 -2.1815 0.7653 + 980TIP3 H225500 5.954 0.039 8.036 -1.7826 2.4398 -1.7909 + 981TIP3 OH225501 3.235 4.294 8.549 0.2660 -0.2940 -0.5680 + 981TIP3 H125502 3.325 4.262 8.535 0.5704 0.8568 -1.4349 + 981TIP3 H225503 3.204 4.246 8.625 2.1786 0.3961 0.7267 + 982TIP3 OH225504 5.324 4.792 7.756 0.0037 -0.5118 -0.2870 + 982TIP3 H125505 5.248 4.736 7.738 -0.3457 0.1090 -0.7931 + 982TIP3 H225506 5.398 4.732 7.759 -0.2260 -0.9136 -1.7469 + 983TIP3 OH225507 1.111 5.779 2.305 0.2228 0.7483 -0.5982 + 983TIP3 H125508 1.206 5.779 2.296 0.4451 2.6245 1.0490 + 983TIP3 H225509 1.095 5.804 2.396 -1.8674 -1.8557 -0.1331 + 984TIP3 OH225510 1.355 1.856 3.225 0.0762 -0.6308 0.0974 + 984TIP3 H125511 1.336 1.868 3.132 -0.3698 1.7778 0.4445 + 984TIP3 H225512 1.294 1.789 3.254 -1.7329 0.5668 -0.7769 + 985TIP3 OH225513 2.984 3.956 8.372 -0.2770 0.4802 0.0209 + 985TIP3 H125514 2.898 3.994 8.357 -0.6538 -0.0734 0.7225 + 985TIP3 H225515 2.982 3.872 8.326 0.3444 1.0181 -1.0301 + 986TIP3 OH225516 7.312 5.855 2.825 -0.8389 -0.2850 0.0704 + 986TIP3 H125517 7.290 5.906 2.902 -0.3443 0.3060 -0.1735 + 986TIP3 H225518 7.237 5.797 2.813 -1.1234 -0.0615 0.7203 + 987TIP3 OH225519 6.751 2.173 8.595 -0.4507 0.2559 -1.0867 + 987TIP3 H125520 6.749 2.195 8.688 -0.0815 -0.4552 -0.9052 + 987TIP3 H225521 6.827 2.220 8.561 1.0864 -1.6600 -0.4425 + 988TIP3 OH225522 0.808 3.558 2.906 0.0892 0.0153 -0.1068 + 988TIP3 H125523 0.878 3.623 2.915 0.0230 -0.0969 1.8146 + 988TIP3 H225524 0.783 3.539 2.997 -0.8861 -1.6160 -0.6894 + 989TIP3 OH225525 5.090 1.010 9.539 -0.0711 0.1259 -0.0517 + 989TIP3 H125526 5.048 1.096 9.549 0.3441 0.3883 -0.5192 + 989TIP3 H225527 5.175 1.021 9.583 -0.1464 -0.1490 0.1665 + 990TIP3 OH225528 7.541 1.360 2.010 -0.4801 -0.2476 0.5505 + 990TIP3 H125529 7.495 1.416 2.073 -0.7435 -2.1810 2.1913 + 990TIP3 H225530 7.625 1.404 1.996 -1.2003 1.2360 0.7046 + 991TIP3 OH225531 5.105 1.357 2.567 0.1211 -0.2677 0.1426 + 991TIP3 H125532 5.195 1.329 2.585 -0.5177 -0.9295 2.7600 + 991TIP3 H225533 5.065 1.366 2.654 -2.3282 0.0451 -0.9375 + 992TIP3 OH225534 7.506 0.371 7.533 0.2436 -0.6361 0.3578 + 992TIP3 H125535 7.504 0.463 7.561 -1.4816 -0.3778 -0.5310 + 992TIP3 H225536 7.509 0.375 7.438 2.9917 -1.5388 0.3012 + 993TIP3 OH225537 0.940 4.704 6.584 0.1667 0.3758 -0.7281 + 993TIP3 H125538 0.912 4.731 6.497 0.9266 -1.4249 -1.5940 + 993TIP3 H225539 0.861 4.713 6.638 -0.9159 -0.4365 -2.0892 + 994TIP3 OH225540 6.985 0.910 9.941 -0.2010 -0.1637 -0.1701 + 994TIP3 H125541 6.978 0.975 9.871 0.7129 0.0325 -0.0904 + 994TIP3 H225542 7.065 0.934 9.988 0.6166 -1.7946 -0.6202 + 995TIP3 OH225543 3.703 7.309 0.253 -0.2097 0.0391 -0.4944 + 995TIP3 H125544 3.666 7.286 0.339 0.4059 -0.1098 -0.2697 + 995TIP3 H225545 3.796 7.320 0.269 -0.1623 0.4915 -1.0506 + 996TIP3 OH225546 3.871 1.934 9.754 0.3503 -0.2739 -0.5109 + 996TIP3 H125547 3.912 1.859 9.798 0.4270 -0.6838 -1.2497 + 996TIP3 H225548 3.944 1.985 9.720 0.2765 -1.0088 -1.8359 + 997TIP3 OH225549 1.959 2.908 1.039 0.0049 0.2106 -0.6379 + 997TIP3 H125550 2.047 2.936 1.061 -0.1350 -0.8418 1.5705 + 997TIP3 H225551 1.902 2.972 1.082 -0.2683 -0.9012 0.7522 + 998TIP3 OH225552 5.505 0.745 7.146 -0.3958 -0.1077 0.2994 + 998TIP3 H125553 5.437 0.799 7.105 -2.1189 -1.3203 1.3814 + 998TIP3 H225554 5.456 0.681 7.198 1.5217 1.2760 4.2455 + 999TIP3 OH225555 0.084 7.347 8.779 0.1132 0.7944 0.5004 + 999TIP3 H125556 0.175 7.375 8.790 1.2523 -1.5471 -1.8873 + 999TIP3 H225557 0.085 7.254 8.800 -1.6857 0.6600 0.1301 + 1000TIP3 OH225558 7.095 4.204 9.434 0.6023 -0.1598 -0.2848 + 1000TIP3 H125559 7.004 4.177 9.418 0.8475 -1.1372 -0.0356 + 1000TIP3 H225560 7.095 4.298 9.414 -0.5726 -0.0438 0.1603 + 1001TIP3 OH225561 7.155 0.887 8.952 -0.4139 0.4154 0.2453 + 1001TIP3 H125562 7.196 0.805 8.927 0.1591 0.9306 -0.5470 + 1001TIP3 H225563 7.070 0.862 8.990 -0.5737 -0.4793 -0.6903 + 1002TIP3 OH225564 4.270 2.530 2.992 0.2131 0.2380 0.4849 + 1002TIP3 H125565 4.209 2.589 2.948 0.4366 0.0802 -0.0472 + 1002TIP3 H225566 4.355 2.550 2.952 0.0080 -1.7689 -1.1161 + 1003TIP3 OH225567 7.253 6.793 7.600 -0.3635 0.2139 -0.0642 + 1003TIP3 H125568 7.304 6.728 7.551 -1.3379 -0.3935 -0.2878 + 1003TIP3 H225569 7.222 6.854 7.534 -0.1313 0.4480 0.0419 + 1004TIP3 OH225570 0.778 4.510 9.617 0.0696 -0.1941 -0.1616 + 1004TIP3 H125571 0.728 4.587 9.588 -1.0929 -0.8229 0.1272 + 1004TIP3 H225572 0.781 4.453 9.540 -0.5913 -0.6187 0.1137 + 1005TIP3 OH225573 6.546 6.914 0.195 0.3886 -0.0145 -0.5592 + 1005TIP3 H125574 6.480 6.923 0.264 0.3385 0.1235 -0.6240 + 1005TIP3 H225575 6.576 7.003 0.179 1.0665 -0.1445 -0.0778 + 1006TIP3 OH225576 7.497 5.751 8.603 -0.2263 0.2954 0.1189 + 1006TIP3 H125577 7.575 5.700 8.582 0.1520 0.2942 1.4484 + 1006TIP3 H225578 7.428 5.714 8.548 0.5306 -0.2041 -0.5139 + 1007TIP3 OH225579 4.333 3.286 9.855 0.0742 -0.3715 -0.5655 + 1007TIP3 H125580 4.294 3.218 9.910 -0.5200 0.1934 -0.2735 + 1007TIP3 H225581 4.394 3.331 9.914 2.7332 -2.4708 -1.5012 + 1008TIP3 OH225582 2.080 2.923 9.691 -0.0570 0.2146 -0.3178 + 1008TIP3 H125583 2.029 2.847 9.664 2.0860 -0.9449 -1.3397 + 1008TIP3 H225584 2.162 2.915 9.643 0.2770 3.1818 -0.4293 + 1009TIP3 OH225585 5.469 6.937 7.843 0.2209 0.5732 -0.4353 + 1009TIP3 H125586 5.397 6.961 7.783 -0.4183 1.5628 0.6743 + 1009TIP3 H225587 5.444 6.853 7.879 0.8348 -0.2598 -1.8630 + 1010TIP3 OH225588 4.455 3.614 6.957 0.2718 -0.2890 0.3951 + 1010TIP3 H125589 4.429 3.523 6.962 0.9090 -0.7312 -2.3405 + 1010TIP3 H225590 4.535 3.613 6.904 0.2218 1.8569 0.1755 + 1011TIP3 OH225591 7.247 4.668 1.894 -0.5918 0.5285 0.4048 + 1011TIP3 H125592 7.167 4.722 1.899 -0.5480 0.5106 1.6929 + 1011TIP3 H225593 7.217 4.579 1.907 -0.2646 0.6211 1.9116 + 1012TIP3 OH225594 3.801 2.168 6.841 -0.4628 -0.5533 -0.6680 + 1012TIP3 H125595 3.722 2.132 6.882 -1.3881 -0.0347 -1.9465 + 1012TIP3 H225596 3.812 2.118 6.761 1.1861 -1.3811 0.0314 + 1013TIP3 OH225597 3.103 2.157 0.004 -0.0860 0.3775 0.0574 + 1013TIP3 H125598 3.144 2.072 -0.012 -0.2155 0.5253 -1.1779 + 1013TIP3 H225599 3.170 2.208 0.050 1.1447 0.5715 -1.8200 + 1014TIP3 OH225600 4.528 5.093 0.309 -0.1618 0.0373 -0.5984 + 1014TIP3 H125601 4.559 5.052 0.229 0.8439 1.3241 -0.9168 + 1014TIP3 H225602 4.432 5.093 0.301 -0.0688 1.9454 -2.8036 + 1015TIP3 OH225603 1.982 3.959 0.385 -0.1852 -0.3019 0.2155 + 1015TIP3 H125604 1.920 3.952 0.457 -1.2638 -0.6741 -0.7258 + 1015TIP3 H225605 1.928 3.983 0.309 1.1719 2.1742 -0.0755 + 1016TIP3 OH225606 1.045 1.119 7.645 -0.0607 -0.6331 -0.0867 + 1016TIP3 H125607 1.055 1.180 7.718 1.1284 -0.5552 -0.2900 + 1016TIP3 H225608 1.007 1.171 7.575 0.9414 -0.1094 -0.2567 + 1017TIP3 OH225609 0.502 1.304 2.477 0.3816 0.5129 -0.3251 + 1017TIP3 H125610 0.424 1.360 2.478 -1.2621 -1.5055 2.8432 + 1017TIP3 H225611 0.566 1.352 2.529 -0.8675 -0.1688 2.0110 + 1018TIP3 OH225612 3.935 5.342 9.339 -0.5027 -0.5067 0.5237 + 1018TIP3 H125613 3.852 5.389 9.326 1.1646 2.5270 -0.0655 + 1018TIP3 H225614 3.946 5.291 9.259 -0.5441 1.2554 -0.6605 + 1019TIP3 OH225615 1.588 6.675 8.402 0.0143 0.2204 0.9184 + 1019TIP3 H125616 1.679 6.699 8.417 0.1890 -0.4864 1.0389 + 1019TIP3 H225617 1.537 6.739 8.451 0.3733 1.7004 -0.5330 + 1020TIP3 OH225618 7.087 5.785 7.696 0.0768 -0.3346 0.1691 + 1020TIP3 H125619 7.025 5.854 7.719 -0.5047 -1.0793 0.9060 + 1020TIP3 H225620 7.082 5.779 7.600 0.1935 0.6773 0.0906 + 1021TIP3 OH225621 5.339 7.261 7.956 -0.0566 0.0573 -0.3747 + 1021TIP3 H125622 5.287 7.317 7.898 -1.9098 0.4181 1.5409 + 1021TIP3 H225623 5.286 7.182 7.967 0.4179 -0.1473 0.5548 + 1022TIP3 OH225624 5.283 4.453 7.694 -0.3202 -0.1081 0.0242 + 1022TIP3 H125625 5.333 4.371 7.702 -0.6529 -0.4522 -1.1201 + 1022TIP3 H225626 5.337 4.507 7.636 -0.2190 0.3939 0.5846 + 1023TIP3 OH225627 5.742 0.528 8.269 -0.1558 -0.3827 -0.2922 + 1023TIP3 H125628 5.819 0.474 8.254 -0.2516 -0.2186 -1.5102 + 1023TIP3 H225629 5.672 0.466 8.288 -0.6848 -0.9229 -3.4313 + 1024TIP3 OH225630 0.387 2.850 0.162 -0.1400 -0.2582 0.2305 + 1024TIP3 H125631 0.431 2.918 0.112 2.1889 -1.1778 0.8875 + 1024TIP3 H225632 0.326 2.810 0.100 2.4181 -1.1529 -1.9118 + 1025TIP3 OH225633 0.634 0.672 7.771 0.0616 0.1482 0.3755 + 1025TIP3 H125634 0.560 0.641 7.719 0.4254 0.7425 -0.5203 + 1025TIP3 H225635 0.696 0.600 7.769 -0.0843 0.0236 0.2937 + 1026TIP3 OH225636 6.240 5.953 7.912 0.2152 0.1678 0.3490 + 1026TIP3 H125637 6.210 5.878 7.861 1.3637 -0.8223 1.0799 + 1026TIP3 H225638 6.161 5.983 7.957 -0.5016 0.1526 -0.8524 + 1027TIP3 OH225639 3.476 4.551 2.753 0.2206 0.2864 0.1484 + 1027TIP3 H125640 3.415 4.478 2.746 -2.9284 2.4810 2.1935 + 1027TIP3 H225641 3.516 4.541 2.839 0.6202 0.4237 -0.0153 + 1028TIP3 OH225642 4.090 7.525 0.076 0.1014 -0.7526 0.0991 + 1028TIP3 H125643 4.090 7.620 0.085 1.4670 -0.5918 -1.1522 + 1028TIP3 H225644 4.001 7.503 0.047 0.2682 0.3856 -1.4258 + 1029TIP3 OH225645 4.104 4.780 2.425 0.1396 -0.1198 0.1713 + 1029TIP3 H125646 4.055 4.721 2.482 0.2657 0.3423 0.7690 + 1029TIP3 H225647 4.162 4.828 2.485 -0.1176 0.7664 -0.2737 + 1030TIP3 OH225648 3.436 5.619 7.770 -0.1455 0.2773 -0.3544 + 1030TIP3 H125649 3.468 5.536 7.805 -1.0045 0.1543 0.1605 + 1030TIP3 H225650 3.342 5.607 7.761 -0.3150 1.2826 -0.0247 + 1031TIP3 OH225651 2.861 6.412 2.154 0.6447 -0.0501 0.0159 + 1031TIP3 H125652 2.946 6.401 2.112 0.4968 -1.8930 0.1012 + 1031TIP3 H225653 2.868 6.362 2.236 -0.5836 -0.4587 -0.1002 + 1032TIP3 OH225654 0.500 6.988 0.056 0.3947 -0.5303 0.1163 + 1032TIP3 H125655 0.435 6.975 0.126 1.3227 0.4248 1.1917 + 1032TIP3 H225656 0.583 6.997 0.102 0.8555 1.4975 -0.9789 + 1033TIP3 OH225657 1.566 4.899 0.259 -0.8249 0.3901 0.4533 + 1033TIP3 H125658 1.507 4.903 0.334 -1.5500 -0.5442 -0.0513 + 1033TIP3 H225659 1.620 4.822 0.274 -1.3982 -0.1737 -0.2646 + 1034TIP3 OH225660 5.904 4.627 7.515 -0.0578 -0.3337 0.5622 + 1034TIP3 H125661 5.939 4.601 7.430 0.1565 -1.0751 0.8654 + 1034TIP3 H225662 5.979 4.664 7.562 -0.3322 0.7109 0.1823 + 1035TIP3 OH225663 3.891 6.675 8.003 -0.0906 0.4880 0.3942 + 1035TIP3 H125664 3.969 6.620 8.000 -0.9481 -0.6891 -0.8719 + 1035TIP3 H225665 3.912 6.750 7.947 0.4509 0.6391 0.7903 + 1036TIP3 OH225666 5.482 4.929 9.033 -0.0130 -0.1831 0.4908 + 1036TIP3 H125667 5.458 5.017 9.064 0.0832 -0.4095 1.2222 + 1036TIP3 H225668 5.541 4.896 9.100 2.3517 0.3319 -1.1896 + 1037TIP3 OH225669 4.362 6.670 1.221 -0.4726 -0.1476 0.4848 + 1037TIP3 H125670 4.368 6.581 1.186 -2.1577 -0.0808 -0.0592 + 1037TIP3 H225671 4.381 6.727 1.146 -0.3618 -0.0407 0.5940 + 1038TIP3 OH225672 3.771 5.094 9.622 0.0395 0.1618 0.4502 + 1038TIP3 H125673 3.816 5.178 9.628 -1.3272 0.9467 0.1904 + 1038TIP3 H225674 3.735 5.081 9.710 -1.3618 0.8236 0.0100 + 1039TIP3 OH225675 5.247 3.570 0.073 0.8538 -0.5299 0.1588 + 1039TIP3 H125676 5.265 3.546 0.164 -1.6104 -0.1930 0.7915 + 1039TIP3 H225677 5.185 3.642 0.079 -0.4653 -1.4391 -1.7919 + 1040TIP3 OH225678 0.720 6.813 0.300 0.2471 0.3065 -0.5116 + 1040TIP3 H125679 0.682 6.901 0.302 -0.6645 -0.0959 0.6156 + 1040TIP3 H225680 0.752 6.798 0.389 0.2380 -0.5669 -0.6491 + 1041TIP3 OH225681 4.760 0.882 1.224 -0.5114 -0.1783 -0.3739 + 1041TIP3 H125682 4.715 0.966 1.233 -0.3172 -0.1307 0.1923 + 1041TIP3 H225683 4.689 0.819 1.212 -0.8940 -0.3357 2.1184 + 1042TIP3 OH225684 0.900 2.654 1.143 -0.2044 0.1399 -0.4587 + 1042TIP3 H125685 0.993 2.676 1.137 -0.0888 0.7986 2.3524 + 1042TIP3 H225686 0.855 2.737 1.134 -0.3935 0.0803 -0.0932 + 1043TIP3 OH225687 3.384 2.402 9.565 -0.5031 -0.4503 0.7320 + 1043TIP3 H125688 3.477 2.384 9.557 -0.4972 -0.6719 1.2509 + 1043TIP3 H225689 3.346 2.372 9.483 -0.0345 0.2074 0.2630 + 1044TIP3 OH225690 5.099 7.063 9.866 0.2203 0.0796 0.4195 + 1044TIP3 H125691 5.115 6.977 9.904 -0.5372 0.1946 1.0266 + 1044TIP3 H225692 5.004 7.071 9.864 0.2705 0.5195 -0.5269 + 1045TIP3 OH225693 4.472 6.917 9.011 0.0573 0.0718 -0.5000 + 1045TIP3 H125694 4.498 6.835 9.053 -2.2389 -0.4437 0.0594 + 1045TIP3 H225695 4.442 6.973 9.083 -0.8657 0.3923 -1.1028 + 1046TIP3 OH225696 1.425 3.164 8.820 0.1388 -0.4057 0.1762 + 1046TIP3 H125697 1.518 3.143 8.818 0.2229 -0.0396 0.1846 + 1046TIP3 H225698 1.383 3.084 8.852 0.4085 -0.7172 -0.2359 + 1047TIP3 OH225699 1.417 1.296 1.816 0.1811 -0.0926 -0.9067 + 1047TIP3 H125700 1.441 1.351 1.742 -2.1981 -0.6280 -2.1838 + 1047TIP3 H225701 1.376 1.356 1.878 1.3515 0.1995 -0.3777 + 1048TIP3 OH225702 3.106 4.208 0.902 -0.5394 -0.2309 -0.1129 + 1048TIP3 H125703 3.195 4.214 0.868 -0.5973 -0.4858 -0.3133 + 1048TIP3 H225704 3.079 4.299 0.915 -0.7962 -0.0984 -1.4547 + 1049TIP3 OH225705 0.891 4.642 8.216 -0.5650 0.1335 0.4499 + 1049TIP3 H125706 0.889 4.567 8.276 -0.6123 1.1138 1.7206 + 1049TIP3 H225707 0.891 4.603 8.129 -1.0933 -1.3321 1.0731 + 1050TIP3 OH225708 6.851 5.855 0.648 -0.6667 -0.6403 0.2230 + 1050TIP3 H125709 6.771 5.815 0.615 -1.5347 1.5218 -0.5172 + 1050TIP3 H225710 6.885 5.904 0.573 -0.4132 1.0544 1.3932 + 1051TIP3 OH225711 4.975 2.075 7.741 0.0234 0.0097 0.0841 + 1051TIP3 H125712 4.880 2.089 7.743 0.0163 -0.0996 1.1449 + 1051TIP3 H225713 4.992 2.039 7.654 -1.1364 -1.4724 0.4284 + 1052TIP3 OH225714 0.613 1.180 10.001 -0.1065 0.1751 -0.3861 + 1052TIP3 H125715 0.641 1.254 10.056 -0.8550 0.0851 0.1294 + 1052TIP3 H225716 0.557 1.128 10.058 -0.0585 -0.4830 -0.9302 + 1053TIP3 OH225717 3.893 2.139 0.444 -0.1271 -0.2617 0.1972 + 1053TIP3 H125718 3.919 2.087 0.521 0.2328 -0.3329 0.0302 + 1053TIP3 H225719 3.944 2.102 0.372 2.1425 1.9957 0.5184 + 1054TIP3 OH225720 5.212 2.312 9.456 0.1438 -0.2995 0.1118 + 1054TIP3 H125721 5.133 2.278 9.414 -1.8000 2.2944 1.4662 + 1054TIP3 H225722 5.278 2.310 9.386 -1.5417 -0.9309 -1.5517 + 1055TIP3 OH225723 7.092 5.838 7.418 0.0232 -0.5812 -0.3661 + 1055TIP3 H125724 7.082 5.774 7.347 -1.1513 0.7441 -1.4507 + 1055TIP3 H225725 7.176 5.880 7.401 -0.1613 -0.4082 -0.8611 + 1056TIP3 OH225726 1.444 1.659 1.394 0.3360 0.3331 -0.1038 + 1056TIP3 H125727 1.538 1.657 1.411 0.0202 -1.0530 1.9676 + 1056TIP3 H225728 1.409 1.589 1.449 -1.8448 0.3716 -1.3278 + 1057TIP3 OH225729 2.460 5.108 1.803 -0.6632 -0.0627 -0.2919 + 1057TIP3 H125730 2.536 5.151 1.764 -0.8587 0.2459 -0.3381 + 1057TIP3 H225731 2.495 5.060 1.879 -0.4745 0.3426 -0.1226 + 1058TIP3 OH225732 1.426 2.092 10.091 -0.1618 0.0296 0.2047 + 1058TIP3 H125733 1.395 2.153 10.024 -0.1291 -0.4089 -0.2174 + 1058TIP3 H225734 1.494 2.041 10.046 2.4591 2.1203 1.5556 + 1059TIP3 OH225735 2.787 7.039 1.523 0.3357 -0.3308 0.1245 + 1059TIP3 H125736 2.779 6.944 1.532 0.3816 -0.2375 1.2994 + 1059TIP3 H225737 2.718 7.075 1.578 0.0661 0.3253 -0.6195 + 1060TIP3 OH225738 1.179 2.318 2.177 0.2625 0.1120 0.4224 + 1060TIP3 H125739 1.203 2.244 2.232 -0.5637 -0.1501 0.4455 + 1060TIP3 H225740 1.138 2.279 2.100 3.2122 0.3458 -1.4084 + 1061TIP3 OH225741 0.117 5.486 7.520 -0.6668 0.0250 -0.0608 + 1061TIP3 H125742 0.095 5.515 7.608 1.2006 0.8324 0.1912 + 1061TIP3 H225743 0.162 5.402 7.533 -1.2467 -0.3402 -0.3478 + 1062TIP3 OH225744 3.085 3.878 7.344 0.6991 -0.3690 -0.5666 + 1062TIP3 H125745 3.006 3.881 7.289 -0.1486 -1.1806 0.5669 + 1062TIP3 H225746 3.122 3.966 7.336 -0.3074 0.0254 -1.1467 + 1063TIP3 OH225747 2.011 0.823 0.189 0.1957 0.7390 -0.3679 + 1063TIP3 H125748 1.942 0.888 0.173 -1.9943 -1.9061 -2.6765 + 1063TIP3 H225749 2.050 0.809 0.103 1.7645 0.1691 0.4021 + 1064TIP3 OH225750 2.509 3.705 9.245 0.3251 0.3859 -0.1608 + 1064TIP3 H125751 2.539 3.626 9.201 1.1861 0.5669 0.0830 + 1064TIP3 H225752 2.428 3.678 9.289 0.8398 -0.4863 0.2891 + 1065TIP3 OH225753 6.178 4.627 7.615 -0.5983 -0.4617 0.1080 + 1065TIP3 H125754 6.189 4.681 7.693 -0.6234 -0.5016 0.1396 + 1065TIP3 H225755 6.266 4.601 7.590 -0.4598 0.7699 -0.7478 + 1066TIP3 OH225756 0.481 3.796 2.411 0.2184 -0.3691 0.2611 + 1066TIP3 H125757 0.388 3.814 2.427 -0.7645 -2.8742 -2.0149 + 1066TIP3 H225758 0.490 3.702 2.424 2.3333 -0.2663 -0.1672 + 1067TIP3 OH225759 2.104 7.271 6.897 0.6623 -0.0410 0.3798 + 1067TIP3 H125760 2.018 7.313 6.893 0.4632 -0.4673 0.1709 + 1067TIP3 H225761 2.165 7.343 6.915 0.2195 0.2114 0.8944 + 1068TIP3 OH225762 3.562 7.382 9.415 0.1345 0.0355 -0.2102 + 1068TIP3 H125763 3.593 7.470 9.434 -1.1472 0.4766 -0.0798 + 1068TIP3 H225764 3.474 7.377 9.454 0.3064 -1.4042 0.0716 + 1069TIP3 OH225765 6.019 7.250 9.469 -0.3035 0.0849 -0.9185 + 1069TIP3 H125766 5.944 7.300 9.438 0.1495 -0.1319 -2.4380 + 1069TIP3 H225767 5.982 7.186 9.530 -0.6596 3.6793 3.1034 + 1070TIP3 OH225768 4.746 1.436 9.998 0.0879 0.0868 0.1569 + 1070TIP3 H125769 4.740 1.466 9.907 -0.9090 1.0353 0.5274 + 1070TIP3 H225770 4.726 1.513 10.051 -0.2945 -0.6948 1.1727 + 1071TIP3 OH225771 1.143 1.649 3.276 0.6028 -0.0101 -0.5215 + 1071TIP3 H125772 1.083 1.615 3.210 1.5144 0.1930 -1.4680 + 1071TIP3 H225773 1.149 1.579 3.341 0.7522 -0.7711 -1.3368 + 1072TIP3 OH225774 3.720 7.298 9.201 -0.1310 0.0048 -0.3395 + 1072TIP3 H125775 3.682 7.361 9.139 2.1045 1.6832 -0.1211 + 1072TIP3 H225776 3.668 7.310 9.281 -0.7756 0.4050 -0.8087 + 1073TIP3 OH225777 5.205 0.453 8.117 -0.9635 -0.6238 0.2869 + 1073TIP3 H125778 5.247 0.521 8.168 0.4515 -0.1427 -1.4484 + 1073TIP3 H225779 5.217 0.373 8.169 -1.0596 0.1238 1.4829 + 1074TIP3 OH225780 1.672 6.318 7.551 -0.3344 0.2437 -0.5080 + 1074TIP3 H125781 1.732 6.321 7.477 -0.0980 -2.5959 -0.5590 + 1074TIP3 H225782 1.599 6.264 7.520 1.0256 -3.4403 1.9679 + 1075TIP3 OH225783 6.692 6.506 0.478 -0.1216 -0.0052 0.3657 + 1075TIP3 H125784 6.720 6.576 0.419 1.0812 -0.1989 0.6699 + 1075TIP3 H225785 6.642 6.551 0.546 -0.8668 0.3172 -0.3841 + 1076TIP3 OH225786 0.086 1.705 2.639 0.2085 -0.1982 0.1391 + 1076TIP3 H125787 0.002 1.674 2.674 -0.4094 0.9551 -0.2555 + 1076TIP3 H225788 0.151 1.674 2.701 -0.4374 -1.6419 0.1375 + 1077TIP3 OH225789 4.596 2.060 8.006 -0.1307 0.0597 0.3120 + 1077TIP3 H125790 4.551 1.980 7.978 2.2592 -1.3934 0.3433 + 1077TIP3 H225791 4.599 2.115 7.927 -0.4887 -0.5432 -0.1320 + 1078TIP3 OH225792 5.328 5.456 9.695 -0.1537 0.2462 0.1559 + 1078TIP3 H125793 5.270 5.531 9.699 -0.4235 0.1498 -1.3528 + 1078TIP3 H225794 5.415 5.494 9.682 0.1257 0.3760 2.0938 + 1079TIP3 OH225795 0.617 6.739 9.655 -0.2255 0.6816 -0.2298 + 1079TIP3 H125796 0.653 6.763 9.570 1.9190 -2.2121 -0.2941 + 1079TIP3 H225797 0.564 6.661 9.637 -0.8864 0.8489 0.9045 + 1080TIP3 OH225798 6.028 4.198 0.676 -0.1885 0.1628 0.7859 + 1080TIP3 H125799 5.994 4.146 0.602 0.5192 2.3745 -1.2276 + 1080TIP3 H225800 5.991 4.285 0.663 -0.5430 0.5006 3.4861 + 1081TIP3 OH225801 4.352 1.457 7.923 -0.4913 -0.9393 -0.0934 + 1081TIP3 H125802 4.340 1.363 7.936 -2.4283 -0.7927 -0.5400 + 1081TIP3 H225803 4.271 1.497 7.956 -0.7859 0.3322 -2.1471 + 1082TIP3 OH225804 5.478 0.291 2.303 0.4070 0.3711 0.2057 + 1082TIP3 H125805 5.410 0.346 2.343 2.6882 2.4879 1.3919 + 1082TIP3 H225806 5.462 0.204 2.341 -1.9169 0.6574 0.0317 + 1083TIP3 OH225807 6.977 0.411 9.394 0.2161 0.2558 0.1946 + 1083TIP3 H125808 6.917 0.459 9.337 -0.0064 -1.2107 -0.8475 + 1083TIP3 H225809 7.015 0.343 9.339 1.2627 -0.1613 1.3746 + 1084TIP3 OH225810 3.577 6.266 8.931 0.1356 -0.2989 0.0215 + 1084TIP3 H125811 3.588 6.322 9.008 0.3128 1.2194 -1.0451 + 1084TIP3 H225812 3.514 6.200 8.958 -0.2177 0.5174 1.3077 + 1085TIP3 OH225813 1.845 0.792 1.267 0.4027 -0.0612 -0.1568 + 1085TIP3 H125814 1.750 0.784 1.252 0.5506 -2.1833 -0.3011 + 1085TIP3 H225815 1.880 0.820 1.182 -0.1985 2.2963 0.3059 + 1086TIP3 OH225816 1.107 2.291 7.723 0.3307 -0.5492 -0.0079 + 1086TIP3 H125817 1.113 2.242 7.805 -0.6690 -1.4423 -0.4396 + 1086TIP3 H225818 1.089 2.224 7.657 0.3171 0.2506 -0.8324 + 1087TIP3 OH225819 6.652 7.023 8.072 0.2294 0.0394 0.5883 + 1087TIP3 H125820 6.562 7.004 8.048 0.5111 -2.1536 1.0743 + 1087TIP3 H225821 6.693 7.052 7.991 -0.5160 -0.5711 -0.0166 + 1088TIP3 OH225822 7.138 2.981 1.007 -0.1772 0.0143 -0.5153 + 1088TIP3 H125823 7.063 2.937 1.046 0.6708 -1.3430 -0.3275 + 1088TIP3 H225824 7.208 2.972 1.073 0.4371 0.2947 -1.1153 + 1089TIP3 OH225825 0.950 1.236 8.070 0.4267 -0.3881 0.2380 + 1089TIP3 H125826 1.012 1.198 8.008 -0.8338 -1.7538 -0.2400 + 1089TIP3 H225827 0.980 1.205 8.156 -1.0664 -3.3354 -0.2030 + 1090TIP3 OH225828 4.197 5.861 8.429 -0.2876 -0.1460 -0.6852 + 1090TIP3 H125829 4.218 5.768 8.441 0.8313 0.0956 -0.6080 + 1090TIP3 H225830 4.277 5.907 8.457 -0.6640 0.8168 -1.1552 + 1091TIP3 OH225831 1.152 7.419 0.642 0.3775 -0.1833 0.0697 + 1091TIP3 H125832 1.237 7.382 0.619 -0.0006 -1.8338 1.1660 + 1091TIP3 H225833 1.147 7.410 0.737 0.7493 3.8951 0.6274 + 1092TIP3 OH225834 1.415 7.248 1.231 0.2019 -0.0222 0.5430 + 1092TIP3 H125835 1.354 7.243 1.304 0.0555 0.4946 0.4641 + 1092TIP3 H225836 1.360 7.269 1.155 0.4720 0.4546 0.4718 + 1093TIP3 OH225837 1.640 5.002 2.708 0.3899 -0.0013 -0.5230 + 1093TIP3 H125838 1.598 4.999 2.622 -0.9133 -2.0076 0.0979 + 1093TIP3 H225839 1.579 5.053 2.762 0.6557 0.3211 -0.5288 + 1094TIP3 OH225840 2.224 2.617 6.582 0.6047 -0.0943 0.4000 + 1094TIP3 H125841 2.224 2.693 6.640 -0.3511 1.0056 -0.9928 + 1094TIP3 H225842 2.249 2.652 6.497 1.3965 -1.5788 -0.0153 + 1095TIP3 OH225843 3.415 1.626 6.647 0.2515 0.5645 0.0798 + 1095TIP3 H125844 3.466 1.646 6.726 0.0177 0.1281 0.3461 + 1095TIP3 H225845 3.475 1.572 6.594 -0.1826 -0.5902 0.7330 + 1096TIP3 OH225846 4.640 5.357 7.900 0.3708 -0.0051 0.0761 + 1096TIP3 H125847 4.611 5.270 7.874 1.0327 0.0870 -1.0288 + 1096TIP3 H225848 4.654 5.404 7.817 0.6787 0.9328 0.6407 + 1097TIP3 OH225849 4.989 0.126 1.967 0.0717 0.6110 0.6195 + 1097TIP3 H125850 5.043 0.087 1.898 2.6137 1.6983 1.8657 + 1097TIP3 H225851 4.957 0.208 1.929 0.0604 0.3991 0.1683 + 1098TIP3 OH225852 7.320 3.053 1.782 -0.4542 0.0861 0.3080 + 1098TIP3 H125853 7.289 3.036 1.870 -0.1196 -1.0403 0.2269 + 1098TIP3 H225854 7.266 2.997 1.726 -0.4332 0.5309 -0.1632 + 1099TIP3 OH225855 3.987 4.790 9.751 0.1237 0.1716 -0.7354 + 1099TIP3 H125856 3.982 4.871 9.801 0.7142 -0.4599 0.3969 + 1099TIP3 H225857 3.896 4.767 9.732 -0.2191 -0.2296 1.1910 + 1100TIP3 OH225858 4.680 1.219 0.586 -0.4060 0.2405 0.5933 + 1100TIP3 H125859 4.765 1.247 0.551 -1.9455 2.3140 -1.8478 + 1100TIP3 H225860 4.673 1.263 0.670 0.5316 0.8246 0.3785 + 1101TIP3 OH225861 1.776 1.258 9.967 -0.6188 0.1365 0.2751 + 1101TIP3 H125862 1.686 1.226 9.969 -0.5617 -0.0569 2.2593 + 1101TIP3 H225863 1.824 1.197 10.023 -0.1035 2.4475 2.5253 + 1102TIP3 OH225864 3.408 3.669 1.975 -0.2311 -0.1698 0.5202 + 1102TIP3 H125865 3.497 3.689 1.945 -0.6912 -0.1440 -0.9090 + 1102TIP3 H225866 3.418 3.591 2.029 0.8070 0.5013 1.3437 + 1103TIP3 OH225867 1.037 4.260 2.844 0.2499 -0.6019 0.3505 + 1103TIP3 H125868 1.102 4.214 2.898 0.4527 0.3962 0.9935 + 1103TIP3 H225869 1.087 4.296 2.771 0.2480 -0.6856 0.3087 + 1104TIP3 OH225870 6.922 0.698 7.435 -0.0287 -0.0295 0.1836 + 1104TIP3 H125871 6.956 0.745 7.359 -4.0300 2.0452 -0.5687 + 1104TIP3 H225872 6.909 0.608 7.404 -0.1009 0.4048 -1.0765 + 1105TIP3 OH225873 2.250 1.162 1.620 -0.4589 -0.6884 0.0878 + 1105TIP3 H125874 2.226 1.220 1.547 -0.7710 1.1887 1.5964 + 1105TIP3 H225875 2.260 1.076 1.580 -0.0468 0.3675 -2.2712 + 1106TIP3 OH225876 4.977 5.582 2.066 0.2826 -0.2039 -0.8379 + 1106TIP3 H125877 4.897 5.576 2.119 -0.0983 -0.9845 -1.4694 + 1106TIP3 H225878 4.981 5.498 2.020 1.7798 -0.4042 -0.3900 + 1107TIP3 OH225879 3.410 3.064 7.829 -0.0805 -0.0877 -0.0902 + 1107TIP3 H125880 3.473 3.065 7.758 -1.2006 -0.4508 -1.1238 + 1107TIP3 H225881 3.424 3.146 7.876 1.3573 -0.3094 -0.0903 + 1108TIP3 OH225882 2.811 5.089 9.724 0.8276 0.4266 0.3102 + 1108TIP3 H125883 2.833 5.036 9.801 1.7253 -0.9832 -0.8524 + 1108TIP3 H225884 2.893 5.093 9.675 -0.0719 0.0874 -1.2650 + 1109TIP3 OH225885 7.379 1.736 2.931 0.1951 0.0022 -0.4293 + 1109TIP3 H125886 7.325 1.813 2.947 2.5382 1.3639 1.7368 + 1109TIP3 H225887 7.336 1.665 2.978 0.2486 1.0593 1.2785 + 1110TIP3 OH225888 1.719 0.373 1.801 0.3516 -0.1277 0.2457 + 1110TIP3 H125889 1.650 0.307 1.793 -0.0159 0.3553 -0.6459 + 1110TIP3 H225890 1.676 0.449 1.840 1.2042 -1.0233 3.2377 + 1111TIP3 OH225891 1.414 5.700 0.879 -0.1236 -0.2281 -0.0975 + 1111TIP3 H125892 1.479 5.757 0.920 1.9669 -1.2564 -1.7523 + 1111TIP3 H225893 1.363 5.758 0.822 -0.2968 0.5109 0.7938 + 1112TIP3 OH225894 5.505 5.603 7.843 -0.3097 0.5604 -0.0377 + 1112TIP3 H125895 5.486 5.511 7.861 -2.2225 0.6623 -1.3225 + 1112TIP3 H225896 5.594 5.602 7.805 -0.1693 -0.7052 0.2896 + 1113TIP3 OH225897 5.788 6.724 10.062 -0.3986 0.0203 0.0289 + 1113TIP3 H125898 5.874 6.730 10.103 0.6892 -0.9140 -1.9910 + 1113TIP3 H225899 5.732 6.685 10.129 1.2535 -1.2715 0.7203 + 1114TIP3 OH225900 6.757 1.621 0.794 -0.6873 0.4136 0.7759 + 1114TIP3 H125901 6.686 1.564 0.824 -0.1090 -0.3773 0.6576 + 1114TIP3 H225902 6.836 1.581 0.828 -0.0958 0.0707 -0.9179 + 1115TIP3 OH225903 2.457 1.991 7.584 -0.5890 0.3283 -0.5288 + 1115TIP3 H125904 2.415 1.917 7.542 0.8627 0.1466 -1.7382 + 1115TIP3 H225905 2.475 2.053 7.514 -0.4079 1.1552 0.2198 + 1116TIP3 OH225906 7.347 6.790 0.717 0.2274 0.7246 0.2337 + 1116TIP3 H125907 7.337 6.803 0.623 -2.3977 0.2586 0.3817 + 1116TIP3 H225908 7.349 6.695 0.728 0.3282 0.7754 0.6835 + 1117TIP3 OH225909 4.168 0.833 8.423 0.3981 -0.2675 0.6091 + 1117TIP3 H125910 4.208 0.856 8.339 1.8448 0.4941 1.4532 + 1117TIP3 H225911 4.118 0.911 8.448 -0.4948 -0.6986 0.2200 + 1118TIP3 OH225912 0.698 5.881 7.996 0.6830 0.2406 0.0598 + 1118TIP3 H125913 0.705 5.940 8.071 1.4818 0.0205 0.1730 + 1118TIP3 H225914 0.785 5.882 7.957 -0.2197 1.9013 -2.0783 + 1119TIP3 OH225915 5.983 2.477 8.348 0.2688 0.0481 0.0105 + 1119TIP3 H125916 5.950 2.437 8.268 1.2602 1.6112 -1.2291 + 1119TIP3 H225917 6.017 2.403 8.399 -1.4815 -1.1142 -0.4171 + 1120TIP3 OH225918 7.511 5.603 2.522 -0.1307 -0.1121 0.0029 + 1120TIP3 H125919 7.505 5.536 2.590 -3.6477 1.4940 1.5255 + 1120TIP3 H225920 7.473 5.563 2.444 1.7579 -1.2016 -0.4015 + 1121TIP3 OH225921 5.045 5.542 2.431 -0.2819 -0.1624 -0.1114 + 1121TIP3 H125922 4.968 5.589 2.462 -0.7270 -1.2583 0.4654 + 1121TIP3 H225923 5.087 5.509 2.511 -0.6625 -1.8052 -0.5649 + 1122TIP3 OH225924 7.526 4.019 9.693 0.2619 -0.0948 -0.1910 + 1122TIP3 H125925 7.590 4.024 9.764 -1.0622 -1.5358 1.1849 + 1122TIP3 H225926 7.447 4.059 9.729 -0.7436 -1.7689 -0.4304 + 1123TIP3 OH225927 4.175 3.065 8.562 0.4529 -0.8122 -0.0815 + 1123TIP3 H125928 4.143 2.995 8.620 1.1825 -0.3658 0.8731 + 1123TIP3 H225929 4.097 3.116 8.541 0.0210 -1.5281 -0.2754 + 1124TIP3 OH225930 2.289 1.814 9.838 -0.1504 -0.1250 0.5295 + 1124TIP3 H125931 2.350 1.887 9.849 -1.4945 1.0504 0.4721 + 1124TIP3 H225932 2.209 1.854 9.804 -0.6143 -1.7690 -0.4491 + 1125TIP3 OH225933 1.881 1.675 8.922 -0.1237 0.3436 0.0622 + 1125TIP3 H125934 1.906 1.586 8.897 1.1515 0.4914 0.7179 + 1125TIP3 H225935 1.791 1.667 8.953 -0.3679 -0.5278 -0.8297 + 1126TIP3 OH225936 5.676 2.519 9.077 0.3300 0.0720 -0.7462 + 1126TIP3 H125937 5.745 2.480 9.023 0.5109 -0.0989 -0.3939 + 1126TIP3 H225938 5.601 2.461 9.066 0.8400 -0.8363 0.4050 + 1127TIP3 OH225939 1.136 2.808 2.944 -0.3852 -0.1782 0.6458 + 1127TIP3 H125940 1.221 2.799 2.901 -0.5723 0.9527 0.0230 + 1127TIP3 H225941 1.156 2.840 3.032 -0.0933 -1.2104 0.9702 + 1128TIP3 OH225942 1.882 4.281 0.560 0.4961 -1.1948 -0.0559 + 1128TIP3 H125943 1.787 4.277 0.565 0.3790 1.4219 1.2734 + 1128TIP3 H225944 1.913 4.266 0.649 1.2325 -0.7520 -0.2189 + 1129TIP3 OH225945 5.369 4.482 3.660 0.5127 0.5465 -0.1202 + 1129TIP3 H125946 5.415 4.536 3.724 -0.3369 1.0607 0.0793 + 1129TIP3 H225947 5.279 4.478 3.693 0.0899 0.7208 -1.2126 + 1130TIP3 OH225948 2.229 7.392 9.617 0.2229 0.1775 1.0072 + 1130TIP3 H125949 2.162 7.451 9.582 0.3246 -0.3305 -0.0863 + 1130TIP3 H225950 2.208 7.385 9.710 -1.3052 -0.0279 0.6884 + 1131TIP3 OH225951 7.388 2.988 0.728 -0.4438 0.1932 0.0529 + 1131TIP3 H125952 7.301 2.953 0.711 -0.0537 -1.6955 1.5374 + 1131TIP3 H225953 7.406 2.963 0.819 2.0331 -0.4082 -0.5361 + 1132TIP3 OH225954 4.132 1.998 2.455 -0.1005 0.1771 -0.5223 + 1132TIP3 H125955 4.184 1.972 2.379 -0.2942 -1.3624 -0.1561 + 1132TIP3 H225956 4.044 1.963 2.437 -1.0358 2.5575 -1.0397 + 1133TIP3 OH225957 1.125 2.136 8.240 -0.0446 -0.2558 0.3816 + 1133TIP3 H125958 1.180 2.190 8.296 -0.2193 -0.7537 1.0324 + 1133TIP3 H225959 1.035 2.160 8.264 -0.1204 -0.4193 0.2623 + 1134TIP3 OH225960 2.481 4.681 0.995 0.0462 0.2205 1.0478 + 1134TIP3 H125961 2.500 4.772 0.971 0.5773 -0.4860 -1.5550 + 1134TIP3 H225962 2.512 4.673 1.085 0.8065 2.3720 1.0439 + 1135TIP3 OH225963 2.905 4.176 9.792 0.2183 0.2311 0.1354 + 1135TIP3 H125964 2.989 4.213 9.766 0.1780 0.2127 -0.0223 + 1135TIP3 H225965 2.917 4.150 9.883 0.9065 -1.3020 -0.3581 + 1136TIP3 OH225966 2.646 4.623 7.557 0.1158 0.5188 0.8746 + 1136TIP3 H125967 2.617 4.669 7.478 -0.4485 0.6145 1.1359 + 1136TIP3 H225968 2.570 4.623 7.615 0.9382 1.7712 2.0229 + 1137TIP3 OH225969 3.295 5.465 10.071 0.0145 -0.4500 -0.1637 + 1137TIP3 H125970 3.352 5.428 10.139 0.6473 -1.2180 -1.0929 + 1137TIP3 H225971 3.207 5.459 10.108 0.4723 0.4284 1.1515 + 1138TIP3 OH225972 2.999 6.000 0.299 -0.3978 -0.0731 1.0725 + 1138TIP3 H125973 2.928 5.952 0.256 2.3024 -1.3730 -2.4923 + 1138TIP3 H225974 3.004 5.963 0.387 -2.6678 -1.5056 0.6803 + 1139TIP3 OH225975 3.315 5.479 9.194 -0.5276 -0.2840 0.0690 + 1139TIP3 H125976 3.408 5.458 9.204 -0.0909 1.0335 -0.9442 + 1139TIP3 H225977 3.277 5.463 9.280 0.2585 -2.5108 0.0713 + 1140TIP3 OH225978 5.986 3.091 7.428 0.4859 0.2606 -0.2432 + 1140TIP3 H125979 6.061 3.121 7.376 -0.3635 1.1393 -1.0082 + 1140TIP3 H225980 5.994 2.996 7.429 0.7447 0.2346 -1.6879 + 1141TIP3 OH225981 1.566 3.906 0.132 -0.4011 0.4631 -0.1991 + 1141TIP3 H125982 1.510 3.975 0.168 -0.7463 -0.2621 0.6548 + 1141TIP3 H225983 1.508 3.832 0.119 0.1119 0.1043 -0.4843 + 1142TIP3 OH225984 5.664 1.921 0.518 -0.7049 -0.2869 0.8698 + 1142TIP3 H125985 5.577 1.961 0.518 -1.2327 -1.3359 -1.1071 + 1142TIP3 H225986 5.672 1.880 0.432 1.2426 -1.3342 1.4902 + 1143TIP3 OH225987 0.699 6.387 8.847 -0.1177 -0.7182 0.2300 + 1143TIP3 H125988 0.654 6.310 8.814 0.3925 -0.8691 -0.1113 + 1143TIP3 H225989 0.782 6.391 8.799 -0.2112 0.1377 0.1134 + 1144TIP3 OH225990 7.495 5.852 1.286 -0.1204 -0.7160 0.9894 + 1144TIP3 H125991 7.582 5.824 1.258 -0.5085 0.3439 -1.5599 + 1144TIP3 H225992 7.497 5.947 1.279 -1.4552 -0.6761 0.9158 + 1145TIP3 OH225993 0.028 0.203 0.362 0.3809 0.1575 -0.1179 + 1145TIP3 H125994 -0.039 0.224 0.427 1.2956 -0.7622 1.1965 + 1145TIP3 H225995 0.101 0.168 0.414 0.7462 -1.6424 -1.7118 + 1146TIP3 OH225996 6.072 3.317 9.117 -0.3565 -0.1765 0.0475 + 1146TIP3 H125997 6.007 3.351 9.178 0.9516 2.5604 0.0993 + 1146TIP3 H225998 6.100 3.394 9.067 0.8457 -1.7596 -1.8935 + 1147TIP3 OH225999 3.290 5.600 8.483 -0.0595 -0.7094 -0.0204 + 1147TIP3 H126000 3.277 5.669 8.417 -0.5567 -1.7043 -0.9977 + 1147TIP3 H226001 3.202 5.568 8.502 0.1697 -1.0937 0.4097 + 1148TIP3 OH226002 4.380 3.079 8.054 0.3383 0.4886 -0.6913 + 1148TIP3 H126003 4.348 3.000 8.010 0.9435 -1.5611 2.2207 + 1148TIP3 H226004 4.474 3.081 8.034 1.9072 -3.5052 4.0679 + 1149TIP3 OH226005 4.247 1.172 8.127 -0.3163 0.8219 -0.4013 + 1149TIP3 H126006 4.313 1.103 8.127 -1.0002 0.1128 1.1486 + 1149TIP3 H226007 4.289 1.246 8.172 -0.7278 0.1706 1.1129 + 1150TIP3 OH226008 0.731 3.660 0.330 0.6733 -0.5915 0.0695 + 1150TIP3 H126009 0.686 3.619 0.255 -1.5761 -0.6598 1.3691 + 1150TIP3 H226010 0.823 3.662 0.304 0.0009 -0.6520 -2.6795 + 1151TIP3 OH226011 0.456 5.560 9.569 0.1495 -0.6872 -0.2660 + 1151TIP3 H126012 0.418 5.492 9.625 -0.4430 -1.6434 -1.7519 + 1151TIP3 H226013 0.385 5.584 9.509 1.3524 -1.3002 -2.0193 + 1152TIP3 OH226014 5.430 5.167 9.173 0.9413 0.0186 -0.0251 + 1152TIP3 H126015 5.400 5.257 9.156 -0.2466 -0.1218 1.1351 + 1152TIP3 H226016 5.362 5.130 9.230 1.0467 -1.8529 -1.0527 + 1153TIP3 OH226017 1.078 3.519 6.973 0.0359 -0.7132 0.6297 + 1153TIP3 H126018 1.006 3.508 6.912 0.0432 -2.9736 0.9548 + 1153TIP3 H226019 1.150 3.469 6.934 1.2282 0.8998 0.6665 + 1154TIP3 OH226020 6.003 3.350 2.747 0.2197 0.9391 0.1631 + 1154TIP3 H126021 6.090 3.374 2.716 0.7816 -0.5169 0.5352 + 1154TIP3 H226022 5.976 3.423 2.803 1.1177 1.4756 -0.0900 + 1155TIP3 OH226023 3.684 4.677 3.040 0.0590 0.5774 0.3080 + 1155TIP3 H126024 3.761 4.695 3.094 0.5225 -0.1672 -0.0888 + 1155TIP3 H226025 3.666 4.584 3.055 -1.6003 1.0354 1.4470 + 1156TIP3 OH226026 7.494 4.614 1.194 -0.4289 0.1781 0.2395 + 1156TIP3 H126027 7.512 4.670 1.119 0.0664 -0.1666 0.0944 + 1156TIP3 H226028 7.483 4.675 1.267 -1.6050 0.5506 -0.2334 + 1157TIP3 OH226029 5.859 6.432 8.774 -0.3293 -0.5585 0.0149 + 1157TIP3 H126030 5.815 6.375 8.710 1.5171 -1.0990 -0.8429 + 1157TIP3 H226031 5.847 6.387 8.858 -1.3889 -0.6816 -0.1830 + 1158TIP3 OH226032 2.619 0.795 0.135 0.3414 -0.3384 0.1588 + 1158TIP3 H126033 2.706 0.768 0.108 2.1542 -1.8679 5.9449 + 1158TIP3 H226034 2.630 0.884 0.170 -0.8296 0.0444 -0.3711 + 1159TIP3 OH226035 6.026 6.041 2.978 0.2675 -0.1456 0.1033 + 1159TIP3 H126036 5.955 6.105 2.987 0.1656 -0.1424 -0.6580 + 1159TIP3 H226037 6.098 6.079 3.029 -0.0221 0.2251 0.2477 + 1160TIP3 OH226038 2.517 0.725 7.567 0.7162 -0.6768 -0.1524 + 1160TIP3 H126039 2.474 0.739 7.651 0.1468 0.6996 -0.6360 + 1160TIP3 H226040 2.450 0.682 7.513 -0.0465 1.2694 -0.8382 + 1161TIP3 OH226041 2.043 3.473 8.568 0.4487 -0.7107 0.1551 + 1161TIP3 H126042 2.006 3.519 8.643 1.2566 0.3780 -0.0975 + 1161TIP3 H226043 2.136 3.464 8.588 0.9129 0.6300 -1.1933 + 1162TIP3 OH226044 1.050 5.266 2.200 1.0582 0.0511 0.5399 + 1162TIP3 H126045 1.025 5.326 2.130 -0.1487 0.4897 1.3047 + 1162TIP3 H226046 0.980 5.201 2.202 -0.7909 1.8956 3.4150 + 1163TIP3 OH226047 0.615 1.994 7.100 0.1284 0.1491 0.2515 + 1163TIP3 H126048 0.561 2.061 7.142 1.2564 0.5623 1.1084 + 1163TIP3 H226049 0.660 2.041 7.030 -2.1184 -0.6420 -1.8774 + 1164TIP3 OH226050 4.668 4.052 8.048 0.3467 -0.3496 -0.2994 + 1164TIP3 H126051 4.700 4.035 7.960 -1.4685 -0.1810 -1.0424 + 1164TIP3 H226052 4.610 4.127 8.038 -0.7089 -0.9809 0.8311 + 1165TIP3 OH226053 5.896 1.232 2.213 0.0031 0.2103 -0.3162 + 1165TIP3 H126054 5.844 1.270 2.142 0.7568 -0.7991 -1.4496 + 1165TIP3 H226055 5.845 1.157 2.243 -0.2701 0.5802 0.1523 + 1166TIP3 OH226056 4.048 6.911 9.462 -0.6048 -0.0449 -0.0543 + 1166TIP3 H126057 4.045 6.822 9.427 -0.9714 -0.5126 1.1267 + 1166TIP3 H226058 3.984 6.959 9.411 1.1897 0.1678 -2.2913 + 1167TIP3 OH226059 7.196 6.502 8.932 -0.3349 -0.0169 -0.2202 + 1167TIP3 H126060 7.256 6.512 8.858 -0.4314 1.0820 -0.1633 + 1167TIP3 H226061 7.242 6.443 8.992 -0.6398 -1.6802 -1.5420 + 1168TIP3 OH226062 0.473 1.280 7.217 0.8111 0.6618 0.0697 + 1168TIP3 H126063 0.475 1.278 7.121 -0.1770 0.1157 0.0475 + 1168TIP3 H226064 0.447 1.370 7.238 -1.7898 0.0605 -0.2756 + 1169TIP3 OH226065 3.688 5.577 9.582 0.3713 -0.1574 -0.1945 + 1169TIP3 H126066 3.721 5.627 9.507 1.1265 0.3140 0.4460 + 1169TIP3 H226067 3.593 5.584 9.575 0.4574 0.9968 -0.3612 + 1170TIP3 OH226068 3.207 6.439 2.405 -0.2231 -0.0430 -0.0685 + 1170TIP3 H126069 3.297 6.459 2.430 -0.0732 -0.8049 0.0265 + 1170TIP3 H226070 3.153 6.477 2.475 0.0616 -0.2105 0.2418 + 1171TIP3 OH226071 3.646 4.483 6.773 -0.1929 0.4988 0.0610 + 1171TIP3 H126072 3.607 4.479 6.685 0.4939 0.6391 -0.2578 + 1171TIP3 H226073 3.615 4.567 6.809 -1.2712 -0.0053 0.3459 + 1172TIP3 OH226074 3.382 3.299 9.889 0.0124 0.3007 -0.3561 + 1172TIP3 H126075 3.289 3.276 9.891 0.2843 -0.8321 -0.3137 + 1172TIP3 H226076 3.383 3.394 9.903 -1.0825 0.1956 0.6505 + 1173TIP3 OH226077 6.147 4.755 2.512 0.0903 0.3303 0.1896 + 1173TIP3 H126078 6.115 4.695 2.579 -1.3702 0.2441 -0.5435 + 1173TIP3 H226079 6.073 4.813 2.495 0.8736 1.1705 -0.4227 + 1174TIP3 OH226080 3.845 3.979 2.481 0.6902 0.2920 -0.4645 + 1174TIP3 H126081 3.764 3.928 2.472 0.3711 0.4660 1.0216 + 1174TIP3 H226082 3.889 3.939 2.557 1.8648 0.3846 -1.0869 + 1175TIP3 OH226083 4.248 4.093 0.850 -0.1706 -0.6267 -0.6802 + 1175TIP3 H126084 4.176 4.155 0.837 0.5513 0.6004 0.8158 + 1175TIP3 H226085 4.206 4.012 0.879 -0.9823 0.0324 0.0253 + 1176TIP3 OH226086 0.971 6.036 0.762 0.2427 -0.1311 -0.1934 + 1176TIP3 H126087 0.982 6.124 0.798 0.8677 -0.9395 1.6863 + 1176TIP3 H226088 0.876 6.028 0.749 -0.3091 -0.4161 3.1310 + 1177TIP3 OH226089 0.511 4.567 0.006 0.0652 0.2450 -0.0100 + 1177TIP3 H126090 0.554 4.526 -0.069 0.5633 -1.6299 1.2302 + 1177TIP3 H226091 0.420 4.580 -0.023 -0.0897 -1.6487 -0.5493 + 1178TIP3 OH226092 1.603 0.947 0.200 0.2617 0.2405 -0.5558 + 1178TIP3 H126093 1.537 0.886 0.169 -0.9117 1.2184 -0.0519 + 1178TIP3 H226094 1.608 0.931 0.295 0.0905 0.7617 -0.4512 + 1179TIP3 OH226095 2.355 2.042 1.356 0.1445 0.0903 -0.2961 + 1179TIP3 H126096 2.348 1.960 1.307 0.9265 0.5776 -1.2355 + 1179TIP3 H226097 2.434 2.084 1.324 -0.5421 1.5045 -0.2453 + 1180TIP3 OH226098 0.822 5.878 8.918 -0.0993 0.3842 -0.5123 + 1180TIP3 H126099 0.864 5.821 8.854 -0.3663 0.4699 -0.7681 + 1180TIP3 H226100 0.753 5.823 8.957 -0.8426 0.7436 -1.2808 + 1181TIP3 OH226101 3.889 7.469 0.584 -0.0325 0.0646 -0.2633 + 1181TIP3 H126102 3.866 7.561 0.572 1.0780 0.3783 -0.1316 + 1181TIP3 H226103 3.870 7.451 0.676 2.7791 1.1355 0.6396 + 1182TIP3 OH226104 7.403 1.326 1.145 -0.5926 0.0333 -0.1780 + 1182TIP3 H126105 7.434 1.258 1.085 1.0693 -0.4872 1.1736 + 1182TIP3 H226106 7.324 1.290 1.184 -2.0017 0.5911 -2.3489 + 1183TIP3 OH226107 6.683 0.081 9.344 0.2509 -0.3180 -0.1149 + 1183TIP3 H126108 6.774 0.110 9.333 0.2096 0.1899 0.8121 + 1183TIP3 H226109 6.663 0.100 9.435 -2.3187 4.0478 -1.3081 + 1184TIP3 OH226110 5.018 7.376 7.402 -0.1641 -0.0990 -0.3625 + 1184TIP3 H126111 5.018 7.301 7.343 0.7020 1.3661 -2.3555 + 1184TIP3 H226112 5.111 7.393 7.418 -0.3856 -0.4886 1.5140 + 1185TIP3 OH226113 0.240 5.839 1.208 -0.2752 0.1395 0.0945 + 1185TIP3 H126114 0.258 5.897 1.282 2.2205 0.2235 -0.4985 + 1185TIP3 H226115 0.228 5.898 1.134 -0.1282 -0.0380 -0.0695 + 1186TIP3 OH226116 2.466 5.115 7.973 0.3869 0.0478 0.7181 + 1186TIP3 H126117 2.537 5.167 7.935 -0.6163 1.9757 1.2991 + 1186TIP3 H226118 2.386 5.151 7.933 -0.2642 -2.8604 -0.8204 + 1187TIP3 OH226119 6.142 2.703 7.043 -0.2131 0.2566 0.2780 + 1187TIP3 H126120 6.134 2.797 7.059 -3.2945 0.6439 -2.5392 + 1187TIP3 H226121 6.058 2.667 7.072 1.0687 -1.7829 1.7005 + 1188TIP3 OH226122 1.846 4.928 3.395 -0.1363 0.0593 0.0734 + 1188TIP3 H126123 1.883 4.840 3.403 1.1261 0.5990 0.2842 + 1188TIP3 H226124 1.904 4.974 3.335 -0.8636 0.7288 -0.1422 + 1189TIP3 OH226125 0.992 6.109 1.161 -0.1886 -0.5899 0.1992 + 1189TIP3 H126126 0.923 6.065 1.111 -0.8037 0.6145 -0.0736 + 1189TIP3 H226127 1.065 6.047 1.163 -0.9043 -1.4740 -0.4202 + 1190TIP3 OH226128 7.140 0.425 7.731 0.4356 -0.1477 -0.0762 + 1190TIP3 H126129 7.156 0.410 7.638 0.8977 0.1985 -0.0565 + 1190TIP3 H226130 7.202 0.494 7.755 1.3590 -1.2452 0.8202 + 1191TIP3 OH226131 2.262 0.064 7.264 0.2232 0.3705 -0.3339 + 1191TIP3 H126132 2.300 0.125 7.327 -2.0150 -2.0996 3.8340 + 1191TIP3 H226133 2.201 0.117 7.212 -2.2810 1.8389 3.6639 + 1192TIP3 OH226134 0.316 5.104 8.768 0.3885 0.7514 0.1216 + 1192TIP3 H126135 0.301 5.198 8.766 -0.9965 0.5648 0.4764 + 1192TIP3 H226136 0.252 5.071 8.830 -1.1562 -0.7365 -2.0830 + 1193TIP3 OH226137 2.939 5.621 1.857 0.4027 -0.3299 -0.0990 + 1193TIP3 H126138 2.896 5.592 1.777 0.0029 1.2819 -0.4903 + 1193TIP3 H226139 2.878 5.682 1.897 2.5466 2.7926 -1.1590 + 1194TIP3 OH226140 5.991 2.476 9.702 0.1395 -0.4883 -0.0052 + 1194TIP3 H126141 5.939 2.524 9.638 -0.0926 -0.4995 0.1765 + 1194TIP3 H226142 5.929 2.420 9.747 0.3009 -0.4721 0.2390 + 1195TIP3 OH226143 6.391 1.089 2.276 0.0431 0.1644 -0.0250 + 1195TIP3 H126144 6.317 1.126 2.322 -0.2123 0.4372 -0.6462 + 1195TIP3 H226145 6.467 1.135 2.311 -0.1075 0.1056 0.3852 + 1196TIP3 OH226146 5.379 7.357 0.902 0.2774 0.1866 -0.2517 + 1196TIP3 H126147 5.396 7.267 0.877 0.0871 0.1586 -0.2810 + 1196TIP3 H226148 5.342 7.351 0.990 2.0042 0.3493 0.5295 + 1197TIP3 OH226149 4.755 5.725 1.276 0.3248 -0.1823 -1.1774 + 1197TIP3 H126150 4.711 5.651 1.234 1.1946 -0.2857 -1.9492 + 1197TIP3 H226151 4.795 5.689 1.355 0.0180 -0.3418 -1.0951 + 1198TIP3 OH226152 3.695 5.458 9.239 0.2290 0.2775 -0.0715 + 1198TIP3 H126153 3.694 5.553 9.228 -0.9727 0.1471 -1.2687 + 1198TIP3 H226154 3.669 5.423 9.154 0.4282 -1.1274 0.4165 + 1199TIP3 OH226155 2.886 0.501 9.407 -0.2072 -0.6416 0.4259 + 1199TIP3 H126156 2.922 0.534 9.325 1.1681 -0.4412 1.0799 + 1199TIP3 H226157 2.867 0.409 9.389 -1.7050 -0.1625 -0.6541 + 1200TIP3 OH226158 2.585 6.747 2.456 0.1936 -0.5755 0.4294 + 1200TIP3 H126159 2.599 6.654 2.476 -0.2865 -0.7834 -0.1452 + 1200TIP3 H226160 2.613 6.756 2.365 1.7868 0.2121 0.9684 + 1201TIP3 OH226161 5.260 6.590 9.584 0.4442 0.4631 0.9430 + 1201TIP3 H126162 5.224 6.516 9.632 0.7415 0.1047 0.6191 + 1201TIP3 H226163 5.226 6.580 9.495 1.4173 0.0630 0.6082 + 1202TIP3 OH226164 2.667 0.164 1.576 -0.0553 0.4743 -0.3183 + 1202TIP3 H126165 2.572 0.175 1.583 -0.0899 -0.1777 0.3809 + 1202TIP3 H226166 2.696 0.154 1.667 0.9359 2.6358 -0.3292 + 1203TIP3 OH226167 6.429 3.529 9.266 0.6558 -0.0409 0.0493 + 1203TIP3 H126168 6.418 3.465 9.336 1.1468 1.2155 1.3186 + 1203TIP3 H226169 6.495 3.590 9.298 -0.4844 1.6837 -0.6708 + 1204TIP3 OH226170 0.910 6.879 6.531 -0.3014 -0.0467 0.1937 + 1204TIP3 H126171 0.938 6.882 6.440 -1.8211 0.1223 -0.2809 + 1204TIP3 H226172 0.992 6.865 6.580 0.4120 -1.2074 -1.2470 + 1205TIP3 OH226173 6.873 6.508 9.444 0.1475 0.6900 0.3856 + 1205TIP3 H126174 6.845 6.459 9.521 -1.9055 -0.0336 -0.7220 + 1205TIP3 H226175 6.801 6.569 9.428 -0.0045 0.0774 -1.5303 + 1206TIP3 OH226176 0.261 3.268 6.853 0.7744 -0.0804 0.6428 + 1206TIP3 H126177 0.187 3.217 6.822 0.9024 -1.1906 2.0552 + 1206TIP3 H226178 0.243 3.358 6.823 -1.6214 -0.1155 1.7711 + 1207TIP3 OH226179 5.695 5.526 6.610 -0.3450 -0.1293 -0.2553 + 1207TIP3 H126180 5.750 5.599 6.640 -2.3497 2.1273 -1.6864 + 1207TIP3 H226181 5.746 5.483 6.542 1.4187 -1.0124 1.5243 + 1208TIP3 OH226182 5.354 0.033 2.337 -0.0924 0.4584 -0.4604 + 1208TIP3 H126183 5.295 0.014 2.264 1.6109 0.6248 -1.9612 + 1208TIP3 H226184 5.318 -0.017 2.410 -1.2126 -0.6869 -1.7231 + 1209TIP3 OH226185 2.993 1.754 9.884 0.2032 -0.3542 0.6727 + 1209TIP3 H126186 3.031 1.841 9.894 -1.9437 0.8452 -0.6460 + 1209TIP3 H226187 3.020 1.706 9.962 0.3192 1.9617 2.1479 + 1210TIP3 OH226188 5.660 3.969 7.033 -0.3629 0.1673 0.1321 + 1210TIP3 H126189 5.687 3.991 6.944 -0.9318 -0.2748 -0.1579 + 1210TIP3 H226190 5.580 4.021 7.047 0.4664 1.2735 0.8850 + 1211TIP3 OH226191 3.932 0.386 7.666 -0.3195 0.1374 0.1452 + 1211TIP3 H126192 3.874 0.462 7.673 -1.1898 -0.5689 0.6612 + 1211TIP3 H226193 4.020 0.424 7.668 -0.6036 0.9553 3.6851 + 1212TIP3 OH226194 5.220 2.646 7.754 -0.0326 -0.0109 -0.2430 + 1212TIP3 H126195 5.251 2.617 7.668 -0.3514 0.9768 -0.7134 + 1212TIP3 H226196 5.136 2.688 7.736 -1.8386 -2.8545 1.0460 + 1213TIP3 OH226197 0.411 7.282 0.303 0.1049 -0.1899 -0.1791 + 1213TIP3 H126198 0.500 7.303 0.332 -0.3175 1.1131 0.2324 + 1213TIP3 H226199 0.369 7.367 0.291 -1.4272 -0.7800 0.7089 + 1214TIP3 OH226200 6.538 5.466 0.212 -0.7110 0.5177 0.0661 + 1214TIP3 H126201 6.608 5.504 0.159 0.1926 0.0485 0.8851 + 1214TIP3 H226202 6.477 5.429 0.148 0.9020 -1.0188 -0.6733 + 1215TIP3 OH226203 6.753 2.674 6.824 -0.3156 -0.0415 0.0382 + 1215TIP3 H126204 6.829 2.620 6.846 0.1246 0.5409 0.0076 + 1215TIP3 H226205 6.729 2.649 6.736 0.4406 0.4186 -0.3110 + 1216TIP3 OH226206 5.004 2.358 8.857 0.3359 0.5557 0.0922 + 1216TIP3 H126207 5.058 2.301 8.912 0.8103 0.3554 -0.5756 + 1216TIP3 H226208 4.920 2.313 8.851 1.4768 -1.4646 -2.5756 + 1217TIP3 OH226209 3.836 3.055 2.002 -0.8215 0.1202 0.1382 + 1217TIP3 H126210 3.849 2.981 2.061 -1.1277 1.1985 1.6298 + 1217TIP3 H226211 3.922 3.096 1.995 -0.3207 -1.1519 -1.8523 + 1218TIP3 OH226212 3.153 1.015 0.232 0.3554 0.5677 0.6753 + 1218TIP3 H126213 3.127 0.947 0.294 0.7614 -0.4649 -0.2577 + 1218TIP3 H226214 3.072 1.060 0.209 -0.1667 -0.5969 0.1580 + 1219TIP3 OH226215 3.515 2.528 8.917 0.4413 -0.3695 -0.0155 + 1219TIP3 H126216 3.482 2.511 8.829 -2.1418 1.4496 0.4927 + 1219TIP3 H226217 3.573 2.604 8.906 1.2358 -0.9977 -0.3017 + 1220TIP3 OH226218 2.972 3.503 7.613 0.5746 0.9234 -0.5379 + 1220TIP3 H126219 2.877 3.501 7.625 0.8550 -0.0357 2.1475 + 1220TIP3 H226220 2.992 3.595 7.598 -0.7676 1.1372 -1.2047 + 1221TIP3 OH226221 4.614 0.182 1.978 0.8575 0.0496 -0.6129 + 1221TIP3 H126222 4.548 0.114 1.967 1.5653 -0.4002 -2.4903 + 1221TIP3 H226223 4.667 0.177 1.898 1.8777 1.7785 -0.0958 + 1222TIP3 OH226224 5.515 6.109 8.337 -0.2633 0.8470 -0.0954 + 1222TIP3 H126225 5.531 6.173 8.268 -0.0813 -0.8786 -1.7131 + 1222TIP3 H226226 5.420 6.097 8.336 -0.0168 -1.6845 -2.4931 + 1223TIP3 OH226227 6.006 4.232 9.195 0.4070 -0.1631 -0.3980 + 1223TIP3 H126228 6.028 4.237 9.288 -2.5652 -3.4210 0.6715 + 1223TIP3 H226229 6.091 4.219 9.151 2.0597 3.0012 1.5142 + 1224TIP3 OH226230 4.971 0.992 2.542 0.1485 -0.0772 -0.6017 + 1224TIP3 H126231 4.912 0.958 2.609 0.4797 -1.3934 -0.9446 + 1224TIP3 H226232 4.954 1.086 2.541 -0.2978 -0.1031 0.9010 + 1225TIP3 OH226233 4.858 0.071 9.139 0.3326 -0.0309 0.2073 + 1225TIP3 H126234 4.769 0.086 9.171 -0.3310 -1.0140 -1.1097 + 1225TIP3 H226235 4.884 -0.013 9.176 0.8907 0.4222 0.8933 + 1226TIP3 OH226236 5.984 4.437 0.545 -0.4427 0.1998 -0.1717 + 1226TIP3 H126237 6.070 4.469 0.570 -0.7682 0.2033 0.9959 + 1226TIP3 H226238 5.924 4.477 0.608 -1.1463 -0.7956 -0.1892 + 1227TIP3 OH226239 5.010 3.921 2.651 -0.4294 0.3141 0.2801 + 1227TIP3 H126240 4.942 3.858 2.628 -0.6942 0.5016 0.5482 + 1227TIP3 H226241 4.998 3.936 2.745 -1.7710 2.4051 -0.1577 + 1228TIP3 OH226242 3.696 2.887 1.695 0.5473 -0.6040 -0.4943 + 1228TIP3 H126243 3.666 2.811 1.645 -0.2147 -0.6193 -0.0376 + 1228TIP3 H226244 3.689 2.859 1.787 0.4266 -0.0493 -0.3302 + 1229TIP3 OH226245 0.650 5.239 8.942 -0.1226 -0.2769 -0.3316 + 1229TIP3 H126246 0.651 5.222 9.036 -0.6298 -3.1326 -0.7739 + 1229TIP3 H226247 0.724 5.190 8.907 0.1449 0.8554 -1.4309 + 1230TIP3 OH226248 4.039 5.837 7.102 0.6223 -0.5330 -0.1660 + 1230TIP3 H126249 4.018 5.916 7.151 0.3256 -0.4489 -0.4237 + 1230TIP3 H226250 4.104 5.864 7.038 -0.1150 -0.2973 -0.8319 + 1231TIP3 OH226251 2.925 4.015 2.416 0.5098 -0.4939 -0.1104 + 1231TIP3 H126252 2.955 4.081 2.478 -0.5677 -0.6450 0.6019 + 1231TIP3 H226253 2.935 4.056 2.330 0.5688 0.3060 0.2699 + 1232TIP3 OH226254 6.353 5.363 3.752 -0.3992 0.2258 0.1543 + 1232TIP3 H126255 6.306 5.382 3.671 -1.7661 0.3832 0.9539 + 1232TIP3 H226256 6.286 5.330 3.812 -0.0766 3.0331 2.2447 + 1233TIP3 OH226257 0.156 5.131 0.733 0.1767 0.7150 -0.3472 + 1233TIP3 H126258 0.111 5.085 0.662 -1.5149 1.5290 0.1433 + 1233TIP3 H226259 0.168 5.065 0.800 0.9382 0.1694 -0.9963 + 1234TIP3 OH226260 1.933 2.606 1.360 0.4491 -0.0178 0.1133 + 1234TIP3 H126261 1.921 2.669 1.432 -0.8944 -1.0274 0.8119 + 1234TIP3 H226262 1.845 2.572 1.343 1.3249 -2.9650 0.9339 + 1235TIP3 OH226263 2.768 1.468 8.320 0.1377 0.0854 -0.3132 + 1235TIP3 H126264 2.818 1.547 8.300 -0.5734 0.6381 0.0947 + 1235TIP3 H226265 2.787 1.409 8.247 1.1236 0.4100 -0.3322 + 1236TIP3 OH226266 3.368 3.064 8.404 0.3977 0.3972 -0.6121 + 1236TIP3 H126267 3.293 3.007 8.390 0.8751 0.0419 -1.8508 + 1236TIP3 H226268 3.403 3.080 8.316 1.1055 1.4667 -0.1568 + 1237TIP3 OH226269 6.966 3.358 1.073 -0.1646 -1.0974 -0.8905 + 1237TIP3 H126270 7.027 3.335 1.004 2.6606 2.9046 -0.0868 + 1237TIP3 H226271 7.008 3.327 1.154 -1.0742 -1.5300 -0.5631 + 1238TIP3 OH226272 0.204 6.649 2.036 -0.5814 -0.3745 0.8576 + 1238TIP3 H126273 0.154 6.582 1.989 -1.8078 0.4351 0.9443 + 1238TIP3 H226274 0.269 6.679 1.973 -1.4280 -0.1462 0.0584 + 1239TIP3 OH226275 3.424 7.105 1.911 0.0783 -0.3471 -0.4375 + 1239TIP3 H126276 3.376 7.182 1.879 0.6326 0.8610 1.4957 + 1239TIP3 H226277 3.357 7.037 1.919 -0.5261 0.0768 -1.6715 + 1240TIP3 OH226278 4.590 3.841 7.081 -0.0209 0.3000 0.2556 + 1240TIP3 H126279 4.549 3.755 7.069 -1.2755 1.0014 -0.7647 + 1240TIP3 H226280 4.599 3.875 6.992 1.6990 0.6998 0.5530 + 1241TIP3 OH226281 2.897 7.432 0.048 -0.4258 -0.2446 0.1496 + 1241TIP3 H126282 2.871 7.380 0.124 1.4339 -2.3389 -0.5186 + 1241TIP3 H226283 2.832 7.413 -0.019 -1.9485 1.4392 1.0715 + 1242TIP3 OH226284 2.257 2.743 7.555 -0.7924 0.3312 -0.1057 + 1242TIP3 H126285 2.318 2.689 7.504 -1.7296 -0.0936 -0.8014 + 1242TIP3 H226286 2.230 2.812 7.496 -0.6393 0.7993 0.3592 + 1243TIP3 OH226287 0.904 6.697 2.035 -0.1923 0.0618 0.1254 + 1243TIP3 H126288 0.928 6.605 2.028 -1.2468 -0.3723 1.7760 + 1243TIP3 H226289 0.814 6.697 2.066 -0.0437 1.6530 0.6535 + 1244TIP3 OH226290 1.550 0.209 9.930 0.3513 0.6055 0.7157 + 1244TIP3 H126291 1.461 0.233 9.905 -0.1508 -3.0941 -1.7674 + 1244TIP3 H226292 1.606 0.263 9.875 -0.3806 1.5095 0.8250 + 1245TIP3 OH226293 0.583 3.844 2.116 -0.1701 -0.3191 -0.1901 + 1245TIP3 H126294 0.584 3.868 2.209 -2.0992 0.1176 -0.2345 + 1245TIP3 H226295 0.567 3.926 2.070 -0.2613 -0.6853 -0.8239 + 1246TIP3 OH226296 1.614 5.984 8.239 -0.2145 -0.0318 -0.1633 + 1246TIP3 H126297 1.574 5.939 8.313 0.2225 -2.9288 -1.5196 + 1246TIP3 H226298 1.658 5.914 8.190 -0.4036 1.7116 -3.0841 + 1247TIP3 OH226299 5.997 1.667 0.340 -0.1091 -0.7459 -0.1739 + 1247TIP3 H126300 6.016 1.580 0.306 1.3702 -0.8684 0.8989 + 1247TIP3 H226301 5.902 1.667 0.353 -0.3350 -1.6351 -1.6331 + 1248TIP3 OH226302 5.401 2.203 9.278 -0.2733 0.3517 0.1232 + 1248TIP3 H126303 5.345 2.126 9.262 -2.4076 1.9667 -0.7863 + 1248TIP3 H226304 5.424 2.234 9.190 2.0195 -0.1718 0.4842 + 1249TIP3 OH226305 2.202 5.201 1.749 -0.3645 -0.0751 -0.6678 + 1249TIP3 H126306 2.284 5.165 1.786 -0.3351 -1.0157 -1.5976 + 1249TIP3 H226307 2.222 5.292 1.731 -0.6729 0.7529 2.5081 + 1250TIP3 OH226308 7.129 5.879 6.583 0.5596 0.1250 0.8574 + 1250TIP3 H126309 7.048 5.847 6.624 -0.8982 3.4636 0.9271 + 1250TIP3 H226310 7.114 5.869 6.489 -0.4095 1.5570 0.8248 + 1251TIP3 OH226311 2.408 5.753 1.685 -0.0668 0.1522 -0.2004 + 1251TIP3 H126312 2.316 5.734 1.666 -0.5639 -0.0663 2.1311 + 1251TIP3 H226313 2.456 5.683 1.641 -1.2578 -1.4241 0.8577 + 1252TIP3 OH226314 5.069 1.762 1.137 -0.1249 -0.2104 0.0527 + 1252TIP3 H126315 5.064 1.691 1.073 0.5843 -0.3978 0.1967 + 1252TIP3 H226316 5.060 1.719 1.222 0.8117 -0.1936 0.1637 + 1253TIP3 OH226317 1.549 6.511 0.813 0.4825 -0.2023 -0.2580 + 1253TIP3 H126318 1.601 6.564 0.872 -0.5544 -0.8315 1.2976 + 1253TIP3 H226319 1.612 6.467 0.757 1.4056 1.8934 -0.9597 + 1254TIP3 OH226320 5.216 6.617 2.263 0.2904 0.3052 -0.1671 + 1254TIP3 H126321 5.275 6.551 2.300 -0.2028 0.9013 1.8350 + 1254TIP3 H226322 5.267 6.660 2.195 1.2807 -0.8570 -0.1878 + 1255TIP3 OH226323 5.155 4.568 2.049 -0.1721 0.3740 -0.2185 + 1255TIP3 H126324 5.242 4.543 2.081 0.6728 1.6159 -1.3801 + 1255TIP3 H226325 5.103 4.489 2.055 0.9183 -0.3014 0.8970 + 1256TIP3 OH226326 1.505 6.399 9.609 0.3307 -0.0540 0.6504 + 1256TIP3 H126327 1.557 6.466 9.565 0.5386 -0.6568 -0.0388 + 1256TIP3 H226328 1.552 6.381 9.690 0.5035 0.3197 0.6372 + 1257TIP3 OH226329 5.120 1.713 8.076 0.1213 -0.0194 0.6840 + 1257TIP3 H126330 5.199 1.761 8.102 0.6907 -1.4843 1.7700 + 1257TIP3 H226331 5.129 1.702 7.982 1.4849 -0.5823 0.8528 + 1258TIP3 OH226332 6.079 0.409 7.435 0.2975 -0.1802 0.6260 + 1258TIP3 H126333 6.088 0.503 7.419 -1.1453 -0.0564 0.3913 + 1258TIP3 H226334 6.166 0.381 7.463 0.9429 1.0773 -0.0315 + 1259TIP3 OH226335 2.450 2.687 9.776 0.1535 -0.2189 0.2192 + 1259TIP3 H126336 2.384 2.678 9.845 1.7267 2.5082 2.2559 + 1259TIP3 H226337 2.533 2.675 9.821 1.2120 -2.6996 -2.1172 + 1260TIP3 OH226338 6.236 5.717 3.645 -0.5195 -0.1081 0.4191 + 1260TIP3 H126339 6.217 5.723 3.739 -1.1110 0.1179 0.2854 + 1260TIP3 H226340 6.250 5.807 3.617 2.5238 -0.3210 0.8472 + 1261TIP3 OH226341 7.214 6.624 1.534 0.0976 0.3842 0.1773 + 1261TIP3 H126342 7.119 6.608 1.533 0.2355 -0.4842 -0.5059 + 1261TIP3 H226343 7.225 6.702 1.588 -1.0326 0.6274 0.0787 + 1262TIP3 OH226344 6.580 5.206 1.773 -0.0599 0.4464 0.5625 + 1262TIP3 H126345 6.653 5.215 1.834 0.6805 0.8814 -0.3657 + 1262TIP3 H226346 6.585 5.115 1.743 0.8677 0.8071 -0.4246 + 1263TIP3 OH226347 4.201 3.640 2.542 0.2720 -0.6199 -0.3302 + 1263TIP3 H126348 4.278 3.688 2.574 -1.2030 2.2500 -0.6989 + 1263TIP3 H226349 4.131 3.664 2.602 -1.7074 1.9288 -3.2978 + 1264TIP3 OH226350 2.360 2.046 8.414 0.1545 0.3849 0.2487 + 1264TIP3 H126351 2.436 2.078 8.462 -0.6845 1.5393 0.8376 + 1264TIP3 H226352 2.311 1.994 8.478 0.7444 -0.9235 -0.3056 + 1265TIP3 OH226353 7.055 2.899 9.033 -0.5592 0.0072 0.4673 + 1265TIP3 H126354 6.992 2.963 9.000 -0.2844 -0.5176 -1.1460 + 1265TIP3 H226355 7.128 2.952 9.064 -0.3399 0.5132 -0.8368 + 1266TIP3 OH226356 0.303 5.464 7.252 0.2914 0.2922 0.1419 + 1266TIP3 H126357 0.282 5.467 7.158 1.4206 1.1231 -0.0974 + 1266TIP3 H226358 0.230 5.415 7.291 0.3360 -1.0039 -1.3162 + 1267TIP3 OH226359 3.605 4.379 0.623 0.3025 0.1014 0.8903 + 1267TIP3 H126360 3.562 4.427 0.552 -1.9203 -0.2437 1.9202 + 1267TIP3 H226361 3.676 4.436 0.652 1.4569 0.1392 -1.7343 + 1268TIP3 OH226362 0.607 1.757 8.577 0.5826 0.8087 -0.3735 + 1268TIP3 H126363 0.621 1.842 8.619 2.3671 0.8976 -1.0726 + 1268TIP3 H226364 0.692 1.734 8.540 -0.5816 0.1216 -2.8264 + 1269TIP3 OH226365 2.697 2.920 0.987 -0.2674 0.0327 -0.1171 + 1269TIP3 H126366 2.713 2.857 1.057 -0.1917 1.4533 1.2089 + 1269TIP3 H226367 2.602 2.933 0.988 -0.3216 -0.2911 -0.6115 + 1270TIP3 OH226368 2.048 1.025 2.466 0.0263 -0.6899 0.3534 + 1270TIP3 H126369 1.953 1.035 2.475 -0.0511 0.8516 -1.5802 + 1270TIP3 H226370 2.084 1.111 2.488 0.6251 -0.1601 -2.3286 + 1271TIP3 OH226371 3.153 6.657 2.220 -0.2211 0.1753 -0.3543 + 1271TIP3 H126372 3.158 6.699 2.133 -1.7458 -0.7331 -0.9105 + 1271TIP3 H226373 3.235 6.607 2.226 -0.0181 0.3814 -1.1901 + 1272TIP3 OH226374 4.955 3.429 10.029 -0.2609 0.2038 -0.5556 + 1272TIP3 H126375 4.882 3.371 10.049 -0.3746 0.2284 -0.8989 + 1272TIP3 H226376 5.014 3.378 9.974 1.3362 -0.7409 1.8885 + 1273TIP3 OH226377 5.688 0.507 0.275 0.1162 -0.4163 0.5185 + 1273TIP3 H126378 5.780 0.502 0.301 -0.3275 0.3112 2.3881 + 1273TIP3 H226379 5.677 0.595 0.240 -0.2155 0.1474 1.9493 + 1274TIP3 OH226380 1.937 3.117 0.370 -0.1226 0.0576 -0.0605 + 1274TIP3 H126381 1.881 3.138 0.445 -2.0421 0.1841 -1.4640 + 1274TIP3 H226382 1.962 3.202 0.335 1.3029 0.0069 0.7665 + 1275TIP3 OH226383 5.542 2.047 2.793 -0.1651 -0.2098 0.4188 + 1275TIP3 H126384 5.496 2.130 2.806 -0.5786 -0.3494 -0.1217 + 1275TIP3 H226385 5.537 2.031 2.698 0.4667 -0.5314 0.4339 + 1276TIP3 OH226386 5.418 0.549 7.326 -0.2967 -0.4760 -0.0468 + 1276TIP3 H126387 5.332 0.541 7.285 -0.2523 2.3482 -0.9574 + 1276TIP3 H226388 5.404 0.528 7.418 -1.2724 -3.0015 -0.7003 + 1277TIP3 OH226389 1.448 5.113 9.859 -0.2908 0.7932 -0.1216 + 1277TIP3 H126390 1.436 5.091 9.952 2.3839 -4.4018 -0.5965 + 1277TIP3 H226391 1.364 5.092 9.819 -0.3049 -0.9654 0.7173 + 1278TIP3 OH226392 6.628 0.668 1.880 -0.4271 -0.1156 0.0432 + 1278TIP3 H126393 6.601 0.641 1.968 -0.0146 0.0285 0.2161 + 1278TIP3 H226394 6.691 0.601 1.853 2.2837 1.7054 1.3324 + 1279TIP3 OH226395 1.660 4.815 2.028 0.1833 -0.1003 0.0614 + 1279TIP3 H126396 1.677 4.872 1.953 -1.1495 -0.8553 -0.8575 + 1279TIP3 H226397 1.652 4.874 2.102 -3.6492 1.3164 -1.2287 + 1280TIP3 OH226398 6.977 5.010 0.697 0.5446 -0.2501 -0.1019 + 1280TIP3 H126399 7.043 4.942 0.689 0.4961 -0.1881 -1.0935 + 1280TIP3 H226400 6.963 5.041 0.608 -2.0871 -1.4611 -0.1950 + 1281TIP3 OH226401 5.342 0.649 8.267 0.0860 0.1542 -0.3120 + 1281TIP3 H126402 5.392 0.725 8.238 -0.8264 0.7983 -0.2512 + 1281TIP3 H226403 5.318 0.670 8.358 0.1185 -0.3560 -0.1845 + 1282TIP3 OH226404 4.097 2.887 6.379 0.4999 -0.5124 0.1834 + 1282TIP3 H126405 4.082 2.829 6.454 -3.3620 1.9890 1.6379 + 1282TIP3 H226406 4.033 2.858 6.314 0.1439 0.6390 0.0108 + 1283TIP3 OH226407 7.154 3.253 7.992 -0.1033 -0.3283 0.3575 + 1283TIP3 H126408 7.144 3.254 8.087 0.2789 -1.9758 0.4500 + 1283TIP3 H226409 7.249 3.258 7.978 -0.1925 0.5973 0.0231 + 1284TIP3 OH226410 7.528 4.670 8.969 -0.2752 -0.0078 0.1757 + 1284TIP3 H126411 7.462 4.609 8.935 0.1599 -0.4604 0.1294 + 1284TIP3 H226412 7.612 4.628 8.949 0.0079 0.0281 1.2397 + 1285TIP3 OH226413 4.472 6.754 3.177 -0.0801 -0.3284 -0.1289 + 1285TIP3 H126414 4.447 6.728 3.265 1.0917 0.2375 0.3934 + 1285TIP3 H226415 4.420 6.698 3.119 -0.1503 -1.3830 0.9270 + 1286TIP3 OH226416 1.997 4.925 7.136 -0.2863 -0.2040 -0.1477 + 1286TIP3 H126417 1.940 4.958 7.066 0.3234 -1.4385 -1.2574 + 1286TIP3 H226418 2.081 4.969 7.122 0.0146 -0.9042 -0.5737 + 1287TIP3 OH226419 0.792 3.815 7.603 0.2961 0.1095 0.2493 + 1287TIP3 H126420 0.868 3.853 7.647 0.0132 -0.1176 0.9487 + 1287TIP3 H226421 0.722 3.880 7.616 -0.1785 -0.6056 1.4136 + 1288TIP3 OH226422 0.974 4.597 0.001 0.1571 0.2061 -0.4270 + 1288TIP3 H126423 0.951 4.616 -0.090 0.6646 -0.2177 -0.6536 + 1288TIP3 H226424 1.010 4.509 -0.002 -2.2599 -0.9157 0.6023 + 1289TIP3 OH226425 6.817 0.540 1.317 0.5377 -0.3173 -0.4137 + 1289TIP3 H126426 6.842 0.460 1.272 -1.4229 -0.6858 -0.9234 + 1289TIP3 H226427 6.783 0.511 1.401 -0.5687 -0.0849 -0.7661 + 1290TIP3 OH226428 1.833 3.718 2.490 -0.0821 -0.5553 -0.1499 + 1290TIP3 H126429 1.923 3.749 2.499 -0.6898 1.3668 -0.3083 + 1290TIP3 H226430 1.836 3.658 2.416 1.2932 -1.5512 0.6652 + 1291TIP3 OH226431 4.609 1.393 0.295 0.0669 0.0539 -0.0802 + 1291TIP3 H126432 4.624 1.361 0.384 -1.7085 -0.8603 -0.0634 + 1291TIP3 H226433 4.679 1.353 0.243 -0.8778 -2.2861 0.3225 + 1292TIP3 OH226434 6.083 0.293 0.873 -0.0971 -0.2530 -0.1397 + 1292TIP3 H126435 6.159 0.350 0.890 -0.1633 -0.1926 -0.0480 + 1292TIP3 H226436 6.102 0.213 0.922 -0.1634 -0.1803 0.0051 + 1293TIP3 OH226437 1.683 6.706 0.992 0.6054 0.4580 0.1924 + 1293TIP3 H126438 1.649 6.765 1.059 2.9687 0.1483 1.7638 + 1293TIP3 H226439 1.763 6.748 0.961 1.9244 -1.4781 0.7785 + 1294TIP3 OH226440 2.037 5.144 2.645 -0.4033 0.9553 0.3594 + 1294TIP3 H126441 2.067 5.235 2.654 1.0755 0.5782 -0.3999 + 1294TIP3 H226442 2.013 5.118 2.734 1.2392 1.4324 0.9909 + 1295TIP3 OH226443 0.636 0.267 8.104 0.0610 -0.4834 0.3865 + 1295TIP3 H126444 0.722 0.230 8.085 0.7524 1.2218 -0.0177 + 1295TIP3 H226445 0.629 0.264 8.200 0.4736 -0.8073 0.4069 + 1296TIP3 OH226446 2.856 5.753 8.796 -0.0403 -0.3732 0.6344 + 1296TIP3 H126447 2.880 5.788 8.710 2.4917 0.2066 1.5063 + 1296TIP3 H226448 2.849 5.659 8.783 2.6804 -0.5800 0.2211 + 1297TIP3 OH226449 3.772 4.977 2.604 -0.1380 0.3345 0.4526 + 1297TIP3 H126450 3.860 4.951 2.633 0.3118 0.0306 -1.0829 + 1297TIP3 H226451 3.713 4.918 2.651 0.5572 -0.2124 0.6692 + 1298TIP3 OH226452 2.369 2.785 9.393 -0.3267 -0.0087 -0.1931 + 1298TIP3 H126453 2.454 2.794 9.349 -0.4796 0.1031 -0.4687 + 1298TIP3 H226454 2.379 2.834 9.475 -0.0396 -0.2189 -0.1014 + 1299TIP3 OH226455 7.024 3.444 2.251 -0.0973 -0.6941 -0.1281 + 1299TIP3 H126456 7.001 3.413 2.339 2.2266 -0.7628 0.5450 + 1299TIP3 H226457 7.043 3.364 2.202 -0.4382 -0.6173 -0.3823 + 1300TIP3 OH226458 4.049 0.294 0.138 -0.2893 0.2173 0.2246 + 1300TIP3 H126459 3.959 0.324 0.128 -0.3965 -0.1259 0.1326 + 1300TIP3 H226460 4.063 0.291 0.232 0.0689 1.5525 0.2401 + 1301TIP3 OH226461 5.227 0.701 0.983 -0.5365 0.0657 0.1112 + 1301TIP3 H126462 5.184 0.725 0.901 -1.5700 -2.4423 -0.1562 + 1301TIP3 H226463 5.156 0.674 1.041 0.3911 -0.7061 0.9179 + 1302TIP3 OH226464 0.862 0.304 0.499 0.9515 -0.0207 -0.1535 + 1302TIP3 H126465 0.851 0.214 0.468 0.9625 -0.1973 0.3557 + 1302TIP3 H226466 0.926 0.298 0.569 -1.1916 -0.0855 1.9336 + 1303TIP3 OH226467 4.006 1.426 8.438 0.4599 0.5417 -0.1312 + 1303TIP3 H126468 4.048 1.473 8.365 1.1201 0.1564 -0.0124 + 1303TIP3 H226469 4.073 1.427 8.507 1.0247 -1.7306 -0.5867 + 1304TIP3 OH226470 7.236 2.391 0.352 0.6586 -0.1624 0.1013 + 1304TIP3 H126471 7.162 2.435 0.310 1.7600 0.3875 -1.3465 + 1304TIP3 H226472 7.215 2.298 0.346 -0.8015 0.0329 1.4830 + 1305TIP3 OH226473 3.298 3.422 8.649 -0.1961 -0.0829 -0.5408 + 1305TIP3 H126474 3.312 3.495 8.589 -0.6715 0.3034 -0.1900 + 1305TIP3 H226475 3.376 3.421 8.705 0.7563 -1.1098 -1.8172 + 1306TIP3 OH226476 6.430 4.343 2.390 0.2182 0.3386 -0.5671 + 1306TIP3 H126477 6.336 4.357 2.384 -0.3875 -1.9898 1.8664 + 1306TIP3 H226478 6.448 4.270 2.331 -0.3716 -2.1079 2.0935 + 1307TIP3 OH226479 2.198 1.568 8.933 -0.1842 0.5845 0.5704 + 1307TIP3 H126480 2.152 1.651 8.942 1.0508 1.3179 0.3266 + 1307TIP3 H226481 2.140 1.514 8.879 -0.7886 1.4499 0.3433 + 1308TIP3 OH226482 5.451 4.405 3.328 -0.6242 -0.2018 0.1592 + 1308TIP3 H126483 5.546 4.395 3.313 -0.5626 0.8352 -0.1911 + 1308TIP3 H226484 5.428 4.329 3.381 0.7478 0.4285 1.7731 + 1309TIP3 OH226485 0.414 2.147 8.997 0.1640 -0.4095 0.6939 + 1309TIP3 H126486 0.478 2.212 9.025 -0.2352 1.3930 -2.2275 + 1309TIP3 H226487 0.467 2.073 8.968 0.8593 0.3014 0.0994 + 1310TIP3 OH226488 6.183 1.078 8.876 -0.7262 -0.2606 0.0682 + 1310TIP3 H126489 6.123 1.066 8.802 2.1209 -2.2044 -2.1306 + 1310TIP3 H226490 6.236 0.999 8.877 3.3244 2.1822 0.3796 + 1311TIP3 OH226491 0.534 0.078 1.001 0.1574 -0.2296 0.4841 + 1311TIP3 H126492 0.512 0.170 0.986 0.2019 -0.4086 -0.7853 + 1311TIP3 H226493 0.449 0.034 1.006 0.1471 -0.3978 -0.8870 + 1312TIP3 OH226494 1.791 1.653 8.292 0.4438 -0.3094 -0.0472 + 1312TIP3 H126495 1.796 1.580 8.230 -0.7773 -1.3020 0.9628 + 1312TIP3 H226496 1.823 1.616 8.374 1.7018 0.8913 0.0364 + 1313TIP3 OH226497 2.038 6.426 9.493 0.5926 0.3710 -0.1843 + 1313TIP3 H126498 1.962 6.411 9.550 0.9467 -1.4851 -0.1092 + 1313TIP3 H226499 2.001 6.434 9.405 0.2150 0.7944 0.0105 + 1314TIP3 OH226500 3.679 2.976 2.765 0.0894 0.6284 -0.1009 + 1314TIP3 H126501 3.588 3.001 2.750 -0.2577 0.9144 2.2122 + 1314TIP3 H226502 3.722 3.057 2.794 0.4936 -0.0174 1.1603 + 1315TIP3 OH226503 3.058 2.120 8.608 -0.7568 0.0655 0.4850 + 1315TIP3 H126504 3.001 2.182 8.564 0.8719 -1.0394 -3.5955 + 1315TIP3 H226505 3.146 2.145 8.581 0.2635 -1.6483 1.9954 + 1316TIP3 OH226506 4.913 5.733 9.454 0.0634 0.0439 -0.1321 + 1316TIP3 H126507 4.854 5.749 9.528 -0.7499 -0.8383 -0.5615 + 1316TIP3 H226508 4.861 5.679 9.394 0.9530 0.1560 -1.0227 + 1317TIP3 OH226509 5.250 2.523 8.002 0.3098 0.2150 0.1919 + 1317TIP3 H126510 5.309 2.577 8.054 0.4186 1.2590 -0.9813 + 1317TIP3 H226511 5.225 2.579 7.928 -0.2385 -1.0513 -0.6105 + 1318TIP3 OH226512 5.518 0.457 9.307 -0.1196 0.7484 -0.6785 + 1318TIP3 H126513 5.522 0.365 9.279 -3.4841 0.3761 -0.4680 + 1318TIP3 H226514 5.553 0.457 9.396 -4.0047 -1.4102 1.1130 + 1319TIP3 OH226515 2.398 6.248 8.949 -0.6981 -0.5882 0.3847 + 1319TIP3 H126516 2.422 6.167 8.903 -0.1922 -2.2547 3.3252 + 1319TIP3 H226517 2.471 6.307 8.932 -0.9413 -0.7883 -1.5917 + 1320TIP3 OH226518 1.566 5.008 3.427 -0.1811 0.1640 0.2023 + 1320TIP3 H126519 1.520 4.985 3.346 -1.7368 0.2768 1.0061 + 1320TIP3 H226520 1.657 4.986 3.410 -0.0770 2.1398 -2.3277 + 1321TIP3 OH226521 4.943 6.804 7.263 -0.5966 0.1086 0.1707 + 1321TIP3 H126522 4.904 6.851 7.189 0.1319 0.0155 -0.2856 + 1321TIP3 H226523 4.942 6.712 7.236 0.5275 0.1697 -0.1408 + 1322TIP3 OH226524 3.864 1.366 9.098 -0.1125 0.2190 -0.0447 + 1322TIP3 H126525 3.826 1.315 9.170 -0.4360 2.2997 1.3218 + 1322TIP3 H226526 3.957 1.373 9.119 0.5882 -2.3401 -1.8557 + 1323TIP3 OH226527 5.335 3.370 8.379 -0.2093 -1.0633 -0.4768 + 1323TIP3 H126528 5.271 3.370 8.308 -1.2922 -0.4371 0.4662 + 1323TIP3 H226529 5.354 3.463 8.395 -2.1463 -0.9826 1.8916 + 1324TIP3 OH226530 1.708 6.269 0.877 -0.6551 0.0085 0.1212 + 1324TIP3 H126531 1.803 6.266 0.869 -0.7754 -2.1069 -1.2086 + 1324TIP3 H226532 1.676 6.264 0.787 -2.0280 -1.2138 0.6452 + 1325TIP3 OH226533 4.863 7.317 3.618 -0.1190 0.1647 0.1420 + 1325TIP3 H126534 4.826 7.405 3.625 0.3042 0.5034 -1.5001 + 1325TIP3 H226535 4.815 7.277 3.545 0.8135 -0.3789 -0.1889 + 1326TIP3 OH226536 0.608 2.821 3.039 -0.3846 -0.1344 0.0826 + 1326TIP3 H126537 0.526 2.816 3.089 0.8641 0.2900 2.3374 + 1326TIP3 H226538 0.676 2.823 3.106 1.5803 -1.7843 -1.7467 + 1327TIP3 OH226539 1.220 6.537 2.627 -0.4756 -0.9355 0.6038 + 1327TIP3 H126540 1.241 6.630 2.637 -0.7046 -0.6732 -1.0859 + 1327TIP3 H226541 1.160 6.534 2.552 1.3632 -2.6711 -0.9014 + 1328TIP3 OH226542 7.150 0.326 7.984 -0.0694 -0.0954 -0.3952 + 1328TIP3 H126543 7.147 0.359 7.894 -0.7251 0.0955 -0.3055 + 1328TIP3 H226544 7.214 0.383 8.028 -3.1064 3.0281 0.4878 + 1329TIP3 OH226545 4.754 4.122 1.592 0.1249 0.2631 0.0533 + 1329TIP3 H126546 4.795 4.043 1.557 0.3157 0.1777 0.4753 + 1329TIP3 H226547 4.808 4.194 1.560 0.7693 0.1364 0.8340 + 1330TIP3 OH226548 3.355 7.437 0.156 0.0311 -0.3217 -0.2779 + 1330TIP3 H126549 3.324 7.429 0.065 -0.2269 -0.3380 -0.1880 + 1330TIP3 H226550 3.315 7.364 0.202 -0.3143 0.0231 -0.0195 + 1331TIP3 OH226551 1.048 0.385 8.304 0.8907 0.3271 -0.0941 + 1331TIP3 H126552 1.002 0.469 8.297 -0.8612 -0.6796 -1.6085 + 1331TIP3 H226553 1.106 0.383 8.228 -1.9301 -1.3414 -2.4318 + 1332TIP3 OH226554 1.985 2.461 0.523 0.3472 -0.7963 -0.0676 + 1332TIP3 H126555 2.046 2.440 0.452 0.7489 1.0594 -0.3124 + 1332TIP3 H226556 2.003 2.394 0.590 5.1481 1.4803 1.3663 + 1333TIP3 OH226557 4.608 7.053 7.458 -0.1905 -0.2199 -0.1393 + 1333TIP3 H126558 4.657 7.002 7.522 -0.5369 -1.6078 -0.9276 + 1333TIP3 H226559 4.601 6.995 7.382 -0.1176 1.2253 -1.2991 + 1334TIP3 OH226560 3.896 0.451 0.633 -0.2584 -0.2281 -0.5489 + 1334TIP3 H126561 3.961 0.519 0.616 0.6185 -0.9379 -0.0820 + 1334TIP3 H226562 3.879 0.457 0.727 0.2408 -1.0172 -0.4034 + 1335TIP3 OH226563 4.269 6.986 3.072 -0.3538 -0.5003 0.2675 + 1335TIP3 H126564 4.326 6.924 3.118 -0.9497 -1.5538 -0.3750 + 1335TIP3 H226565 4.260 7.059 3.133 2.1643 0.0107 0.1442 + 1336TIP3 OH226566 5.084 4.117 7.748 0.1428 -0.0326 -0.2672 + 1336TIP3 H126567 5.149 4.090 7.683 0.4425 1.4277 -0.6125 + 1336TIP3 H226568 5.134 4.168 7.812 -0.7059 1.7218 -0.9073 + 1337TIP3 OH226569 6.751 3.602 10.004 -0.4776 0.1349 0.0591 + 1337TIP3 H126570 6.768 3.508 10.003 0.4568 0.2721 -1.7399 + 1337TIP3 H226571 6.831 3.641 10.039 -0.9662 0.2581 1.0599 + 1338TIP3 OH226572 6.843 2.862 0.535 -0.7346 0.0968 0.0044 + 1338TIP3 H126573 6.846 2.766 0.526 0.3155 0.2498 -1.6623 + 1338TIP3 H226574 6.811 2.893 0.451 -2.3461 1.2000 0.9678 + 1339TIP3 OH226575 0.451 0.987 0.038 0.2503 0.3956 0.4293 + 1339TIP3 H126576 0.444 0.976 0.132 2.2557 0.8528 0.6845 + 1339TIP3 H226577 0.462 0.898 0.004 -1.2325 0.1554 0.5011 + 1340TIP3 OH226578 6.229 0.373 6.794 -0.3245 -0.0876 -0.7272 + 1340TIP3 H126579 6.284 0.429 6.741 3.1770 -1.2475 1.3345 + 1340TIP3 H226580 6.223 0.291 6.745 -1.3324 0.4444 -1.5206 + 1341TIP3 OH226581 7.517 1.696 7.357 -0.0251 -0.7393 -0.3820 + 1341TIP3 H126582 7.470 1.763 7.407 1.2975 0.4423 -0.6764 + 1341TIP3 H226583 7.490 1.711 7.266 0.4528 -0.4443 -0.4772 + 1342TIP3 OH226584 6.785 0.345 1.122 -0.6107 -0.2714 0.5760 + 1342TIP3 H126585 6.826 0.281 1.064 -3.4559 -1.0428 -0.7745 + 1342TIP3 H226586 6.728 0.397 1.065 -0.6963 1.4665 2.1301 + 1343TIP3 OH226587 0.905 2.416 1.296 0.1380 0.0790 0.1341 + 1343TIP3 H126588 0.836 2.363 1.258 -0.1704 0.4483 0.1750 + 1343TIP3 H226589 0.907 2.496 1.243 -0.6412 0.8265 1.1744 + 1344TIP3 OH226590 1.255 1.042 7.208 0.0945 0.2344 0.4931 + 1344TIP3 H126591 1.198 0.973 7.177 1.4759 -0.1310 -1.3893 + 1344TIP3 H226592 1.202 1.121 7.204 -1.1373 -0.4868 1.5738 + 1345TIP3 OH226593 5.573 0.478 2.874 0.0703 -0.2000 -0.0404 + 1345TIP3 H126594 5.626 0.550 2.909 -1.3691 1.9523 -1.9783 + 1345TIP3 H226595 5.482 0.506 2.890 -0.5395 -1.8582 -0.4161 + 1346TIP3 OH226596 4.246 0.365 1.931 0.2360 -0.0986 -0.2608 + 1346TIP3 H126597 4.179 0.430 1.951 1.1497 1.0544 -0.8550 + 1346TIP3 H226598 4.209 0.282 1.962 -1.8711 0.3332 -1.4446 + 1347TIP3 OH226599 6.819 1.665 9.462 -0.3656 0.5524 0.2117 + 1347TIP3 H126600 6.842 1.702 9.377 0.6406 -0.7986 -0.1433 + 1347TIP3 H226601 6.823 1.570 9.448 -0.4033 0.3138 1.7016 + 1348TIP3 OH226602 6.992 3.002 7.282 -0.2822 -0.1281 0.2673 + 1348TIP3 H126603 7.020 3.051 7.204 -1.9568 0.8656 0.2665 + 1348TIP3 H226604 7.000 3.064 7.354 2.5759 -1.4299 1.2239 + 1349TIP3 OH226605 0.693 3.972 2.790 -0.6901 0.3614 0.3278 + 1349TIP3 H126606 0.692 4.064 2.815 0.9189 0.5937 -0.3445 + 1349TIP3 H226607 0.786 3.949 2.787 -1.0728 -1.3826 0.7903 + 1350TIP3 OH226608 4.026 4.672 9.500 0.1791 -0.8167 -0.6551 + 1350TIP3 H126609 3.935 4.688 9.473 0.1847 0.3218 -0.0509 + 1350TIP3 H226610 4.032 4.709 9.588 1.6950 0.7884 -1.3663 + 1351TIP3 OH226611 2.625 2.095 1.264 -0.4098 0.6670 -0.2263 + 1351TIP3 H126612 2.661 2.127 1.347 0.8916 1.0885 -0.9204 + 1351TIP3 H226613 2.699 2.097 1.204 -1.1910 -0.2037 -1.2534 + 1352TIP3 OH226614 4.963 1.092 9.850 0.3649 0.3022 -0.2635 + 1352TIP3 H126615 4.918 1.124 9.772 -1.5076 -1.5437 -0.0396 + 1352TIP3 H226616 4.996 1.005 9.825 1.3729 0.4527 0.4657 + 1353TIP3 OH226617 4.572 3.240 8.263 -0.2448 -0.2726 0.1084 + 1353TIP3 H126618 4.602 3.296 8.334 0.1900 -1.1416 0.6209 + 1353TIP3 H226619 4.488 3.205 8.294 -1.2055 1.1405 -0.7856 + 1354TIP3 OH226620 1.526 1.651 9.756 0.2515 0.5384 -0.0721 + 1354TIP3 H126621 1.615 1.618 9.771 1.1463 2.7785 -0.0421 + 1354TIP3 H226622 1.480 1.632 9.838 0.9218 0.0038 0.1936 + 1355TIP3 OH226623 1.908 0.778 8.246 0.2888 -0.5210 0.4223 + 1355TIP3 H126624 1.938 0.709 8.187 -0.0257 -0.3531 0.0607 + 1355TIP3 H226625 1.934 0.860 8.203 -1.6157 -0.3170 -0.4657 + 1356TIP3 OH226626 5.736 1.651 8.088 -0.0932 0.0481 -0.6669 + 1356TIP3 H126627 5.748 1.559 8.064 -0.8558 0.0817 -1.2144 + 1356TIP3 H226628 5.790 1.699 8.026 -1.5643 0.0952 -1.9702 + 1357TIP3 OH226629 5.048 5.013 0.218 0.4794 -1.2369 0.0748 + 1357TIP3 H126630 5.086 4.928 0.242 1.4301 -0.6241 0.8159 + 1357TIP3 H226631 5.087 5.033 0.133 1.2965 -0.9414 0.5080 + 1358TIP3 OH226632 0.898 1.225 2.783 0.6494 -0.0505 -0.2586 + 1358TIP3 H126633 0.950 1.299 2.814 1.5603 -1.1896 1.0605 + 1358TIP3 H226634 0.817 1.264 2.749 1.0610 1.5169 0.4849 + 1359TIP3 OH226635 7.211 1.018 10.035 -0.7648 0.7472 -0.0537 + 1359TIP3 H126636 7.153 1.023 10.111 -0.5091 1.5509 0.0947 + 1359TIP3 H226637 7.291 0.976 10.068 -1.3835 -0.7326 -0.3498 + 1360TIP3 OH226638 1.813 3.141 6.959 -0.4121 -0.3208 -0.1559 + 1360TIP3 H126639 1.735 3.151 7.013 -0.2322 1.1905 -0.1433 + 1360TIP3 H226640 1.846 3.230 6.947 2.2712 -1.0225 1.2699 + 1361TIP3 OH226641 5.437 4.193 1.274 0.0539 0.4212 0.0747 + 1361TIP3 H126642 5.455 4.270 1.220 0.2033 -0.4403 -1.1582 + 1361TIP3 H226643 5.382 4.137 1.219 0.4595 -0.6216 0.6921 + 1362TIP3 OH226644 2.243 0.874 0.982 -0.0820 -0.5585 -0.1039 + 1362TIP3 H126645 2.320 0.907 1.028 -0.1304 -1.4507 0.6440 + 1362TIP3 H226646 2.250 0.779 0.987 -0.7465 -0.6617 -0.8579 + 1363TIP3 OH226647 7.495 0.521 1.362 -0.1000 -0.3222 0.2610 + 1363TIP3 H126648 7.524 0.437 1.398 2.2406 0.3635 0.0792 + 1363TIP3 H226649 7.477 0.503 1.270 -1.8524 -1.0921 0.7085 + 1364TIP3 OH226650 0.413 0.241 1.620 -0.1372 -0.0065 -0.3648 + 1364TIP3 H126651 0.487 0.292 1.652 0.2305 -0.2430 -0.8296 + 1364TIP3 H226652 0.346 0.307 1.599 0.1709 0.2560 -0.5387 + 1365TIP3 OH226653 1.189 1.397 2.571 0.4813 0.2762 0.3504 + 1365TIP3 H126654 1.117 1.387 2.635 1.1234 -1.4578 0.8455 + 1365TIP3 H226655 1.254 1.333 2.599 2.1030 1.5887 -0.2949 + 1366TIP3 OH226656 1.036 0.028 3.259 -0.1181 -0.1606 0.2071 + 1366TIP3 H126657 1.057 -0.060 3.226 -1.7642 0.3212 -2.3965 + 1366TIP3 H226658 0.962 0.014 3.318 0.4329 -0.6277 0.8089 + 1367TIP3 OH226659 0.186 0.845 0.794 0.3299 -0.5009 0.0178 + 1367TIP3 H126660 0.274 0.860 0.830 -0.3336 -0.6242 1.7723 + 1367TIP3 H226661 0.166 0.755 0.819 -0.3127 -0.4702 -0.3748 + 1368TIP3 OH226662 5.977 6.915 1.150 0.0653 0.1032 0.7417 + 1368TIP3 H126663 5.945 6.981 1.212 -0.8078 -0.9945 1.4984 + 1368TIP3 H226664 6.054 6.955 1.110 -0.4715 1.5907 1.1533 + 1369TIP3 OH226665 0.877 4.110 1.512 0.2719 -0.2234 -0.0264 + 1369TIP3 H126666 0.815 4.072 1.574 0.4948 0.9502 0.9481 + 1369TIP3 H226667 0.939 4.039 1.493 -1.7428 -1.7139 -1.6641 + 1370TIP3 OH226668 3.954 0.313 2.326 0.3421 -0.2594 0.3645 + 1370TIP3 H126669 3.959 0.349 2.414 0.6275 -0.4573 0.4308 + 1370TIP3 H226670 4.020 0.244 2.324 0.0598 -0.5313 0.1261 + 1371TIP3 OH226671 5.636 1.285 9.478 -0.4589 0.1436 -0.2079 + 1371TIP3 H126672 5.610 1.376 9.487 -0.3663 0.0677 1.1190 + 1371TIP3 H226673 5.637 1.252 9.568 0.3606 -0.9228 -0.5893 + 1372TIP3 OH226674 6.941 4.743 1.508 -0.5401 0.1610 -0.3762 + 1372TIP3 H126675 6.884 4.820 1.515 -1.1353 -0.4179 2.4910 + 1372TIP3 H226676 7.029 4.780 1.503 -0.8390 1.0646 0.5448 + 1373TIP3 OH226677 4.551 1.297 1.831 -0.5322 -0.2229 -0.2893 + 1373TIP3 H126678 4.503 1.351 1.894 0.0534 -0.7948 0.6712 + 1373TIP3 H226679 4.506 1.212 1.834 -0.7796 -0.1209 -0.9835 + 1374TIP3 OH226680 5.729 6.035 8.494 -0.1207 -0.5605 0.4187 + 1374TIP3 H126681 5.716 5.940 8.495 -0.6842 -0.4974 -0.1701 + 1374TIP3 H226682 5.664 6.067 8.431 1.0356 0.0645 -0.4923 + 1375TIP3 OH226683 6.359 4.778 8.365 -0.5230 0.6387 -0.2241 + 1375TIP3 H126684 6.446 4.785 8.326 -0.3226 0.4042 0.1743 + 1375TIP3 H226685 6.320 4.865 8.350 -0.1013 0.8505 -0.1273 + 1376TIP3 OH226686 4.714 4.500 1.858 -1.0415 0.6696 -0.4725 + 1376TIP3 H126687 4.799 4.531 1.827 -0.0702 -1.2249 0.1175 + 1376TIP3 H226688 4.651 4.550 1.807 0.4145 2.1827 -0.8854 + 1377TIP3 OH226689 4.875 7.187 0.802 -0.1151 -0.7317 0.0700 + 1377TIP3 H126690 4.958 7.140 0.789 -1.2553 -2.6722 -0.6736 + 1377TIP3 H226691 4.854 7.223 0.717 0.9085 1.5257 0.7105 + 1378TIP3 OH226692 4.395 4.644 9.729 -0.2747 -0.2627 -0.1037 + 1378TIP3 H126693 4.383 4.692 9.648 1.7318 0.2797 -0.1399 + 1378TIP3 H226694 4.435 4.707 9.789 1.3644 -1.5299 0.2114 + 1379TIP3 OH226695 4.414 3.511 9.251 0.2967 -0.7229 -0.2174 + 1379TIP3 H126696 4.441 3.455 9.323 -0.1254 -1.7610 -0.8435 + 1379TIP3 H226697 4.324 3.536 9.272 0.0382 -1.3385 -0.5511 + 1380TIP3 OH226698 6.607 5.681 7.661 -0.4061 0.6383 0.5650 + 1380TIP3 H126699 6.615 5.647 7.572 -2.3193 0.9367 0.2323 + 1380TIP3 H226700 6.692 5.721 7.679 0.4897 -0.6459 -0.5839 + 1381TIP3 OH226701 6.211 5.005 3.666 0.0572 -0.3499 -0.5154 + 1381TIP3 H126702 6.297 5.034 3.634 0.2543 -0.4979 -0.1337 + 1381TIP3 H226703 6.222 4.912 3.683 0.0164 -0.2384 0.1608 + 1382TIP3 OH226704 6.257 1.731 8.864 0.5882 -0.1672 -0.3561 + 1382TIP3 H126705 6.205 1.674 8.921 0.2707 -0.3625 -0.8349 + 1382TIP3 H226706 6.338 1.682 8.849 -0.4334 -1.3952 -2.3039 + 1383TIP3 OH226707 3.555 4.966 2.076 0.2277 0.1442 0.2170 + 1383TIP3 H126708 3.622 5.017 2.031 0.1474 0.7906 0.8184 + 1383TIP3 H226709 3.600 4.927 2.151 -0.2713 1.3937 1.1981 + 1384TIP3 OH226710 5.048 0.871 7.160 -0.1785 0.2771 0.4272 + 1384TIP3 H126711 4.970 0.859 7.105 0.5326 -1.0839 -0.3441 + 1384TIP3 H226712 5.026 0.944 7.217 -1.3399 1.1041 -0.9968 + 1385TIP3 OH226713 6.053 4.876 8.137 0.5576 0.5064 0.0300 + 1385TIP3 H126714 6.047 4.971 8.143 0.5120 0.4679 0.7769 + 1385TIP3 H226715 6.143 4.859 8.109 0.5127 0.7705 -0.2852 + 1386TIP3 OH226716 7.288 0.393 3.373 -0.3049 0.2550 0.5500 + 1386TIP3 H126717 7.310 0.388 3.280 -0.5397 0.1237 0.5014 + 1386TIP3 H226718 7.344 0.463 3.407 -0.5628 0.6293 0.2124 + 1387TIP3 OH226719 5.321 2.844 0.102 0.7917 0.5351 0.1267 + 1387TIP3 H126720 5.277 2.822 0.019 -1.2865 -0.8665 1.4855 + 1387TIP3 H226721 5.272 2.919 0.135 0.3737 -0.0671 0.9204 + 1388TIP3 OH226722 6.606 3.747 9.821 -0.0862 -0.2770 0.1808 + 1388TIP3 H126723 6.659 3.700 9.886 -0.5032 0.3914 1.0252 + 1388TIP3 H226724 6.655 3.738 9.739 0.6359 -0.8220 0.6574 + 1389TIP3 OH226725 5.429 5.470 0.978 -0.5457 -0.1112 -1.1099 + 1389TIP3 H126726 5.423 5.384 1.021 -0.4145 1.1527 1.6449 + 1389TIP3 H226727 5.340 5.488 0.949 -1.2122 -0.0175 0.8416 + 1390TIP3 OH226728 2.615 2.667 2.048 0.0628 0.3545 0.1363 + 1390TIP3 H126729 2.628 2.693 1.957 0.9539 -0.8542 -0.1161 + 1390TIP3 H226730 2.623 2.571 2.047 -1.3606 0.1838 1.2598 + 1391TIP3 OH226731 3.472 5.213 7.370 0.3869 -0.0536 0.4683 + 1391TIP3 H126732 3.541 5.215 7.436 2.2498 -2.4137 -1.2084 + 1391TIP3 H226733 3.491 5.288 7.314 1.5389 -0.5425 0.1576 + 1392TIP3 OH226734 5.110 4.372 0.378 -0.0803 0.0294 0.2794 + 1392TIP3 H126735 5.051 4.304 0.409 0.1100 -0.7253 -0.9511 + 1392TIP3 H226736 5.156 4.332 0.304 1.8808 0.6189 1.0940 + 1393TIP3 OH226737 3.786 1.444 0.772 0.0916 -0.0836 -0.5897 + 1393TIP3 H126738 3.703 1.400 0.794 -1.0520 1.8822 -0.6676 + 1393TIP3 H226739 3.786 1.522 0.828 0.7449 1.1464 -2.2310 + 1394TIP3 OH226740 1.494 1.527 0.677 0.4082 -0.0813 -0.4790 + 1394TIP3 H126741 1.490 1.560 0.588 -0.7381 -0.5733 -0.6270 + 1394TIP3 H226742 1.405 1.495 0.695 0.6016 0.0786 0.8582 + 1395TIP3 OH226743 3.875 4.073 9.840 -0.3291 0.1699 0.1700 + 1395TIP3 H126744 3.899 4.008 9.775 -0.6686 -0.2300 0.4413 + 1395TIP3 H226745 3.928 4.150 9.818 -1.6584 0.6528 -1.6531 + 1396TIP3 OH226746 7.220 5.787 2.282 -0.8765 -0.0185 -0.3457 + 1396TIP3 H126747 7.308 5.817 2.305 -0.5578 -0.4683 -0.9483 + 1396TIP3 H226748 7.181 5.759 2.364 0.9259 -3.4720 -0.4996 + 1397TIP3 OH226749 6.917 0.212 9.009 0.1291 -0.6806 -0.2658 + 1397TIP3 H126750 6.988 0.258 9.052 0.8268 0.3969 -2.4747 + 1397TIP3 H226751 6.941 0.119 9.016 0.5339 -0.5047 1.0161 + 1398TIP3 OH226752 4.745 0.712 10.025 -0.5314 -0.1683 -0.3631 + 1398TIP3 H126753 4.808 0.746 10.088 -0.6708 1.0886 -0.8936 + 1398TIP3 H226754 4.682 0.663 10.079 0.2099 -0.4303 0.2893 + 1399TIP3 OH226755 0.711 0.905 8.704 -0.1717 0.5497 -0.2640 + 1399TIP3 H126756 0.746 0.816 8.699 -0.1965 0.5929 -1.3893 + 1399TIP3 H226757 0.665 0.908 8.788 1.3530 0.0733 0.6369 + 1400TIP3 OH226758 5.385 4.144 1.540 0.5924 0.2595 -0.9855 + 1400TIP3 H126759 5.421 4.160 1.453 1.2217 0.3313 -0.7128 + 1400TIP3 H226760 5.425 4.062 1.569 0.2845 0.1658 -0.8122 + 1401TIP3 OH226761 1.154 1.245 9.371 -0.0225 -0.1208 0.5157 + 1401TIP3 H126762 1.133 1.180 9.439 -0.7400 -0.0790 0.3433 + 1401TIP3 H226763 1.096 1.222 9.298 0.8331 -0.2431 -0.1382 + 1402TIP3 OH226764 4.858 3.509 9.704 0.0499 -0.5174 0.3190 + 1402TIP3 H126765 4.896 3.487 9.619 2.7096 -0.0014 1.2710 + 1402TIP3 H226766 4.909 3.584 9.734 -1.9754 0.4147 1.6494 + 1403TIP3 OH226767 3.138 5.763 2.173 -0.1203 -0.4411 0.3117 + 1403TIP3 H126768 3.096 5.818 2.239 0.1565 -0.0401 0.1574 + 1403TIP3 H226769 3.106 5.799 2.090 -0.2233 -0.7451 0.2206 + 1404TIP3 OH226770 4.530 1.107 3.110 0.0209 0.6416 0.2291 + 1404TIP3 H126771 4.537 1.124 3.017 -0.2531 1.3189 0.3316 + 1404TIP3 H226772 4.499 1.016 3.115 -0.5877 0.8065 -0.3523 + 1405TIP3 OH226773 1.287 1.150 1.467 0.0849 0.0131 0.3357 + 1405TIP3 H126774 1.346 1.225 1.468 -0.3034 0.3306 -0.1145 + 1405TIP3 H226775 1.337 1.080 1.425 -0.0189 0.4237 -0.4938 + 1406TIP3 OH226776 0.514 7.256 10.045 0.2354 0.6917 0.5033 + 1406TIP3 H126777 0.488 7.206 10.122 1.1319 -1.8919 -0.7459 + 1406TIP3 H226778 0.434 7.267 9.994 0.1374 -0.2320 0.4375 + 1407TIP3 OH226779 6.275 3.419 9.464 0.0684 -0.1993 0.0523 + 1407TIP3 H126780 6.215 3.384 9.399 0.3887 -3.2821 1.2370 + 1407TIP3 H226781 6.230 3.406 9.548 0.0494 2.8058 0.6073 + 1408TIP3 OH226782 0.989 0.524 6.644 -0.8015 -0.3124 -0.5469 + 1408TIP3 H126783 0.952 0.612 6.647 -0.7340 -0.2815 -0.6333 + 1408TIP3 H226784 1.063 0.531 6.585 0.4989 0.0560 1.0482 + 1409TIP3 OH226785 0.225 5.494 2.174 0.0051 0.4760 -0.4662 + 1409TIP3 H126786 0.315 5.524 2.159 0.7377 -0.5882 1.4253 + 1409TIP3 H226787 0.188 5.483 2.087 1.8441 0.5531 -1.2916 + 1410TIP3 OH226788 1.795 1.979 0.023 -0.0466 0.2349 -0.4572 + 1410TIP3 H126789 1.737 1.906 0.044 -1.3920 1.4212 0.1206 + 1410TIP3 H226790 1.750 2.056 0.058 1.4318 1.3195 -0.8619 + 1411TIP3 OH226791 5.527 1.767 8.259 -0.0185 -0.5450 0.0989 + 1411TIP3 H126792 5.519 1.846 8.206 0.2418 -0.4117 0.2581 + 1411TIP3 H226793 5.567 1.703 8.200 3.9265 0.6895 1.1640 + 1412TIP3 OH226794 6.902 2.689 9.126 0.0563 -0.0767 -0.0208 + 1412TIP3 H126795 6.890 2.709 9.218 1.9720 -0.0511 0.2605 + 1412TIP3 H226796 6.963 2.756 9.095 -0.3311 -0.2645 -1.2409 + 1413TIP3 OH226797 3.522 6.741 1.966 -0.2838 0.0800 -0.1190 + 1413TIP3 H126798 3.568 6.814 2.007 0.5034 -0.2894 -0.3402 + 1413TIP3 H226799 3.500 6.773 1.878 -0.0941 0.1095 -0.1550 + 1414TIP3 OH226800 2.746 2.227 9.004 -0.2450 0.4478 -0.1615 + 1414TIP3 H126801 2.744 2.189 8.917 0.7918 -0.2596 0.1106 + 1414TIP3 H226802 2.737 2.152 9.063 2.9219 0.3786 0.4177 + 1415TIP3 OH226803 1.757 5.156 7.158 0.4623 0.2205 -0.1370 + 1415TIP3 H126804 1.760 5.246 7.124 -2.1720 0.6186 0.4645 + 1415TIP3 H226805 1.796 5.103 7.089 -2.1751 1.3068 -2.6856 + 1416TIP3 OH226806 0.801 5.172 0.309 -0.5354 0.3575 0.1113 + 1416TIP3 H126807 0.846 5.098 0.351 0.5202 1.0621 0.2585 + 1416TIP3 H226808 0.746 5.131 0.242 0.2068 -0.5477 0.0296 + 1417TIP3 OH226809 0.222 3.486 0.391 0.3613 0.7427 0.2239 + 1417TIP3 H126810 0.166 3.416 0.423 -1.3086 1.3389 -1.2665 + 1417TIP3 H226811 0.261 3.452 0.311 2.2014 0.3274 1.2532 + 1418TIP3 OH226812 4.872 0.560 9.216 0.2135 -0.8930 0.2248 + 1418TIP3 H126813 4.959 0.522 9.204 0.1528 -1.2964 0.9801 + 1418TIP3 H226814 4.830 0.504 9.282 -0.5627 -0.6123 -0.0141 + 1419TIP3 OH226815 2.421 5.119 1.180 0.3434 0.3904 -0.4127 + 1419TIP3 H126816 2.476 5.061 1.233 -0.2938 1.6033 1.6771 + 1419TIP3 H226817 2.413 5.074 1.095 2.9738 -0.7030 -0.1666 + 1420TIP3 OH226818 7.334 6.930 8.922 0.5763 0.3265 0.2686 + 1420TIP3 H126819 7.408 6.903 8.977 0.5449 -2.7151 -0.9621 + 1420TIP3 H226820 7.258 6.887 8.961 0.2256 -0.1790 -0.9276 + 1421TIP3 OH226821 6.703 4.181 7.032 0.2233 -0.4863 -0.3787 + 1421TIP3 H126822 6.712 4.092 6.998 -1.0033 -1.0008 0.5446 + 1421TIP3 H226823 6.685 4.234 6.955 -0.0759 -1.2175 -0.8244 + 1422TIP3 OH226824 6.348 0.633 7.446 -0.1703 0.2436 0.1901 + 1422TIP3 H126825 6.282 0.645 7.377 -0.7050 1.5157 0.8766 + 1422TIP3 H226826 6.427 0.608 7.400 -1.3614 -2.4390 -0.5882 + 1423TIP3 OH226827 6.406 6.455 0.043 -0.2124 -0.5977 -0.3719 + 1423TIP3 H126828 6.363 6.482 0.124 0.5922 0.9353 -0.4215 + 1423TIP3 H226829 6.499 6.458 0.063 -0.0316 -1.3245 -1.0339 + 1424TIP3 OH226830 6.122 5.212 9.648 -0.6641 0.1423 -0.3931 + 1424TIP3 H126831 6.209 5.248 9.630 -1.1531 1.2928 -0.4653 + 1424TIP3 H226832 6.123 5.126 9.604 0.3762 0.1941 -0.5125 + 1425TIP3 OH226833 4.068 5.003 9.340 -0.0840 -0.0381 -0.4271 + 1425TIP3 H126834 3.974 5.016 9.347 0.0599 0.8782 -0.0134 + 1425TIP3 H226835 4.102 5.023 9.427 0.4955 -0.3934 -0.5614 + 1426TIP3 OH226836 0.462 0.343 3.144 0.1210 -0.0775 -0.5615 + 1426TIP3 H126837 0.507 0.260 3.160 -1.0847 -0.8231 -0.8476 + 1426TIP3 H226838 0.416 0.361 3.226 0.0693 0.0965 -0.6287 + 1427TIP3 OH226839 6.695 7.147 0.263 0.0332 -0.2414 -0.3475 + 1427TIP3 H126840 6.733 7.233 0.280 -1.2526 0.3388 -0.3472 + 1427TIP3 H226841 6.689 7.107 0.350 -0.5887 0.2048 -0.1740 + 1428TIP3 OH226842 3.758 5.994 7.441 0.2375 -0.0954 -0.0504 + 1428TIP3 H126843 3.666 5.993 7.415 -0.1575 1.7448 1.1265 + 1428TIP3 H226844 3.776 5.904 7.467 -0.4710 -1.0765 -2.6381 + 1429TIP3 OH226845 1.886 3.728 6.949 0.0972 0.2820 -0.0371 + 1429TIP3 H126846 1.979 3.727 6.970 0.1679 2.0476 -0.1471 + 1429TIP3 H226847 1.854 3.643 6.978 1.6527 -0.1888 0.3894 + 1430TIP3 OH226848 5.525 0.352 8.396 0.4840 0.4454 -0.1152 + 1430TIP3 H126849 5.546 0.265 8.364 -0.0687 -0.9678 3.0436 + 1430TIP3 H226850 5.437 0.343 8.432 0.0283 2.5987 -0.5473 + 1431TIP3 OH226851 4.465 7.072 7.994 0.3285 -0.2349 0.9356 + 1431TIP3 H126852 4.466 7.058 8.089 -0.2323 -1.5442 0.7607 + 1431TIP3 H226853 4.516 6.999 7.959 -0.4384 -0.3984 0.1565 + 1432TIP3 OH226854 6.124 6.713 1.938 -0.2789 -0.3960 0.3895 + 1432TIP3 H126855 6.075 6.775 1.884 0.0455 0.2322 0.8038 + 1432TIP3 H226856 6.139 6.759 2.021 0.1824 -0.9346 0.6165 + 1433TIP3 OH226857 4.662 1.117 7.395 -0.3201 -0.2884 0.1257 + 1433TIP3 H126858 4.726 1.114 7.323 1.7763 -1.3372 1.9254 + 1433TIP3 H226859 4.582 1.150 7.353 1.0309 0.0216 -2.4864 + 1434TIP3 OH226860 4.467 2.012 7.531 -0.4014 0.1495 0.4214 + 1434TIP3 H126861 4.463 1.955 7.608 -0.7380 -0.6800 -0.1853 + 1434TIP3 H226862 4.450 2.099 7.565 1.6636 0.1472 1.6139 + 1435TIP3 OH226863 2.230 5.117 9.240 -0.9415 0.3735 0.4969 + 1435TIP3 H126864 2.208 5.025 9.229 -0.8575 0.3678 0.3668 + 1435TIP3 H226865 2.252 5.147 9.152 0.6992 0.0813 0.7610 + 1436TIP3 OH226866 6.367 4.463 2.088 0.3838 0.0631 0.4306 + 1436TIP3 H126867 6.451 4.459 2.132 0.5862 2.1187 0.3150 + 1436TIP3 H226868 6.304 4.428 2.152 1.2972 -1.7063 0.4289 + 1437TIP3 OH226869 0.145 2.616 0.174 0.0889 0.0926 0.1431 + 1437TIP3 H126870 0.062 2.661 0.192 -0.7133 -0.5144 -1.7757 + 1437TIP3 H226871 0.137 2.532 0.219 0.0854 0.4556 0.8151 + 1438TIP3 OH226872 0.035 0.431 8.903 -0.5731 0.5008 0.3271 + 1438TIP3 H126873 0.015 0.463 8.815 0.7025 -0.4587 -0.3513 + 1438TIP3 H226874 0.058 0.339 8.891 0.6848 0.6206 1.4758 + 1439TIP3 OH226875 3.448 0.634 7.708 -0.0494 -0.2283 -0.4129 + 1439TIP3 H126876 3.531 0.682 7.714 -0.5424 0.5340 0.5924 + 1439TIP3 H226877 3.399 0.679 7.640 -0.4811 0.6807 0.4783 + 1440TIP3 OH226878 5.728 0.433 1.537 -0.2847 0.2717 0.5540 + 1440TIP3 H126879 5.713 0.357 1.593 1.8088 -0.1761 0.6106 + 1440TIP3 H226880 5.746 0.504 1.599 -1.1934 0.5749 0.4814 + 1441TIP3 OH226881 7.290 3.204 7.655 -0.7213 -0.0162 -0.2564 + 1441TIP3 H126882 7.380 3.194 7.622 0.6380 -1.7088 3.3972 + 1441TIP3 H226883 7.253 3.116 7.652 -1.4187 0.2409 0.3493 + 1442TIP3 OH226884 5.577 7.199 8.095 -0.4308 0.2449 0.1053 + 1442TIP3 H126885 5.620 7.264 8.151 3.1188 -0.6998 -1.2447 + 1442TIP3 H226886 5.532 7.250 8.029 2.3961 1.5155 -1.0056 + 1443TIP3 OH226887 1.479 0.255 7.153 0.4145 0.7500 -0.3237 + 1443TIP3 H126888 1.566 0.231 7.186 -0.5441 -2.4313 0.1996 + 1443TIP3 H226889 1.496 0.288 7.065 2.1717 0.6619 -0.0710 + 1444TIP3 OH226890 1.118 4.045 8.624 -0.3931 -0.0387 0.0662 + 1444TIP3 H126891 1.128 3.952 8.643 -0.3757 0.0488 0.4955 + 1444TIP3 H226892 1.058 4.077 8.691 -1.4594 -0.0082 -0.8648 + 1445TIP3 OH226893 7.316 3.498 1.175 0.1355 0.2175 0.3116 + 1445TIP3 H126894 7.260 3.420 1.180 0.1870 -0.1313 -2.7470 + 1445TIP3 H226895 7.399 3.470 1.215 -0.4724 -0.6212 1.0363 + 1446TIP3 OH226896 6.165 1.855 7.551 0.2736 0.2187 0.2650 + 1446TIP3 H126897 6.195 1.780 7.602 3.3641 0.2725 -1.2559 + 1446TIP3 H226898 6.203 1.931 7.596 0.1421 0.5559 -0.1848 + 1447TIP3 OH226899 7.541 4.796 0.932 0.4547 -0.2223 -0.1264 + 1447TIP3 H126900 7.616 4.736 0.935 1.1582 0.6733 0.4352 + 1447TIP3 H226901 7.487 4.762 0.861 0.2766 -2.1873 0.8682 + 1448TIP3 OH226902 0.184 1.795 2.416 -0.0240 -0.1557 -0.3504 + 1448TIP3 H126903 0.129 1.772 2.491 2.1891 -0.7729 1.2067 + 1448TIP3 H226904 0.234 1.871 2.445 -0.2739 0.6283 -1.8587 + 1449TIP3 OH226905 5.262 5.218 2.999 0.8291 -0.3556 0.1601 + 1449TIP3 H126906 5.173 5.253 2.994 -0.1015 -2.4406 1.0517 + 1449TIP3 H226907 5.313 5.287 3.042 -0.5149 0.5462 0.3674 + 1450TIP3 OH226908 2.696 3.882 8.499 0.1726 -0.3330 0.4825 + 1450TIP3 H126909 2.611 3.840 8.510 0.1661 -1.3634 -2.6016 + 1450TIP3 H226910 2.678 3.959 8.444 0.7988 1.5144 2.6928 + 1451TIP3 OH226911 1.050 1.056 2.568 0.3038 0.4315 0.1177 + 1451TIP3 H126912 1.028 1.084 2.658 -0.9882 -0.9227 0.2663 + 1451TIP3 H226913 1.013 1.125 2.513 -0.4977 0.3759 0.5659 + 1452TIP3 OH226914 5.105 1.814 9.771 0.6761 0.0827 -0.0048 + 1452TIP3 H126915 5.092 1.742 9.832 -2.4332 0.2750 -0.2821 + 1452TIP3 H226916 5.198 1.809 9.748 1.1929 -2.0560 2.1150 + 1453TIP3 OH226917 6.030 3.411 10.069 0.5987 0.0137 0.3147 + 1453TIP3 H126918 6.121 3.434 10.088 0.0825 1.6680 0.9271 + 1453TIP3 H226919 6.020 3.322 10.105 1.4942 0.4918 1.8483 + 1454TIP3 OH226920 3.425 5.270 8.949 -0.3598 -0.0327 -0.6846 + 1454TIP3 H126921 3.355 5.335 8.947 -0.6406 -0.3445 -1.5945 + 1454TIP3 H226922 3.411 5.217 8.870 1.1984 0.2028 -1.1477 + 1455TIP3 OH226923 7.047 0.957 8.679 -0.4338 0.0294 -0.3526 + 1455TIP3 H126924 7.067 1.050 8.673 1.9671 -0.2701 1.3827 + 1455TIP3 H226925 7.049 0.938 8.773 -1.6419 -1.6612 -0.6084 + 1456TIP3 OH226926 0.733 1.376 7.697 0.1249 -0.9533 0.0383 + 1456TIP3 H126927 0.801 1.390 7.763 -0.3380 -0.1548 0.3642 + 1456TIP3 H226928 0.715 1.282 7.700 0.2590 -0.9564 0.9075 + 1457TIP3 OH226929 5.198 0.283 2.080 -0.2835 0.1196 0.2114 + 1457TIP3 H126930 5.143 0.222 2.031 -0.8304 0.7856 -0.0259 + 1457TIP3 H226931 5.277 0.291 2.028 -0.5767 0.2894 -0.2134 + 1458TIP3 OH226932 5.979 6.058 7.996 0.2303 0.0177 0.2430 + 1458TIP3 H126933 5.979 6.152 8.015 -0.1754 -0.2963 1.9514 + 1458TIP3 H226934 5.889 6.038 7.972 0.5247 0.2163 -1.1421 + 1459TIP3 OH226935 0.305 2.361 1.647 -0.2285 0.5227 -0.1307 + 1459TIP3 H126936 0.372 2.394 1.588 0.7323 2.1840 1.7780 + 1459TIP3 H226937 0.254 2.438 1.672 -1.4421 -0.3511 0.1932 + 1460TIP3 OH226938 5.230 4.200 0.648 0.0003 -0.0035 -0.2806 + 1460TIP3 H126939 5.296 4.267 0.630 0.2085 -0.0036 0.4875 + 1460TIP3 H226940 5.268 4.120 0.612 1.9763 -0.7278 3.0548 + 1461TIP3 OH226941 4.605 2.001 9.250 -0.5474 -0.0286 0.1242 + 1461TIP3 H126942 4.587 1.947 9.173 0.0139 -2.2033 1.4240 + 1461TIP3 H226943 4.601 2.091 9.218 2.3259 -0.8505 -3.0816 + 1462TIP3 OH226944 2.786 5.821 1.601 -0.5392 -0.0059 -0.4807 + 1462TIP3 H126945 2.751 5.908 1.619 1.1846 0.7658 -0.6164 + 1462TIP3 H226946 2.725 5.761 1.644 -2.6708 1.1252 -1.7624 + 1463TIP3 OH226947 6.273 1.324 1.167 -1.1252 0.2316 0.4862 + 1463TIP3 H126948 6.327 1.364 1.235 -0.4278 -0.4456 0.3371 + 1463TIP3 H226949 6.222 1.397 1.132 -1.7188 0.5469 1.9289 + 1464TIP3 OH226950 1.052 2.881 0.872 0.3681 0.4809 -0.0437 + 1464TIP3 H126951 1.092 2.795 0.861 -0.3777 0.0608 0.4717 + 1464TIP3 H226952 0.971 2.876 0.822 0.4918 1.0093 -0.3032 + 1465TIP3 OH226953 0.308 5.370 8.863 -0.1365 -0.4822 -0.3084 + 1465TIP3 H126954 0.294 5.342 8.954 -0.1623 -1.2793 -0.5495 + 1465TIP3 H226955 0.327 5.463 8.870 -0.4032 -0.4739 0.4953 + 1466TIP3 OH226956 0.245 4.387 7.474 0.1310 0.3916 0.5736 + 1466TIP3 H126957 0.303 4.316 7.502 1.4975 0.9716 -0.6643 + 1466TIP3 H226958 0.192 4.350 7.404 -0.3192 0.1507 1.0306 + 1467TIP3 OH226959 1.112 3.707 6.688 -0.2783 0.8288 -0.0157 + 1467TIP3 H126960 1.051 3.644 6.650 0.7106 -1.3893 1.8291 + 1467TIP3 H226961 1.196 3.662 6.688 0.6440 2.4652 0.6538 + 1468TIP3 OH226962 0.247 6.054 7.491 -0.0936 0.0154 0.1079 + 1468TIP3 H126963 0.172 6.035 7.548 -0.4140 0.8182 -0.0443 + 1468TIP3 H226964 0.210 6.100 7.416 0.3194 -1.0770 -0.8006 + 1469TIP3 OH226965 1.766 6.958 0.447 -0.3369 0.2211 -0.5210 + 1469TIP3 H126966 1.743 6.967 0.355 -2.4024 0.4327 -0.0476 + 1469TIP3 H226967 1.789 7.046 0.475 0.6249 0.0978 -0.8987 + 1470TIP3 OH226968 6.718 4.080 0.444 0.1100 -0.1156 0.1594 + 1470TIP3 H126969 6.669 4.150 0.488 0.5056 0.4605 -0.3129 + 1470TIP3 H226970 6.809 4.097 0.466 0.2035 -0.5215 0.0892 + 1471TIP3 OH226971 6.937 3.078 0.855 -0.2893 -0.1157 0.1014 + 1471TIP3 H126972 7.016 3.060 0.905 0.9376 -0.7243 -1.9595 + 1471TIP3 H226973 6.882 3.001 0.867 0.4269 -0.6908 -0.2738 + 1472TIP3 OH226974 4.888 2.871 1.915 0.1505 -0.3811 0.0577 + 1472TIP3 H126975 4.891 2.961 1.948 -1.7695 0.5220 -1.9723 + 1472TIP3 H226976 4.979 2.851 1.894 0.3645 2.2698 -2.2060 + 1473TIP3 OH226977 3.316 1.936 2.084 -1.0647 -0.3536 -0.9333 + 1473TIP3 H126978 3.407 1.916 2.063 -0.4179 1.0535 0.3104 + 1473TIP3 H226979 3.270 1.852 2.078 0.0857 -0.9141 -2.5580 + 1474TIP3 OH226980 4.480 4.895 0.985 -0.0166 0.1182 0.2778 + 1474TIP3 H126981 4.485 4.974 1.038 -1.9258 0.0843 0.5805 + 1474TIP3 H226982 4.497 4.823 1.046 1.0318 0.2447 0.1449 + 1475TIP3 OH226983 2.240 4.434 1.009 0.3921 0.1518 -0.1976 + 1475TIP3 H126984 2.172 4.380 0.968 -0.0046 0.8111 -0.4188 + 1475TIP3 H226985 2.256 4.504 0.945 1.1241 0.1228 -0.0498 + 1476TIP3 OH226986 0.905 7.290 9.537 0.0599 -0.4285 1.1321 + 1476TIP3 H126987 0.861 7.304 9.453 -0.8901 1.3166 1.8869 + 1476TIP3 H226988 0.994 7.263 9.512 0.2346 1.3854 -0.4783 + 1477TIP3 OH226989 4.981 3.110 7.512 0.3086 -0.1166 -0.0533 + 1477TIP3 H126990 4.934 3.136 7.592 -2.1453 0.1765 -1.4717 + 1477TIP3 H226991 4.947 3.022 7.492 0.9600 -0.2257 -0.7299 + 1478TIP3 OH226992 5.071 0.217 9.888 0.5319 0.0924 0.7349 + 1478TIP3 H126993 5.124 0.291 9.858 1.9605 -0.6378 1.3492 + 1478TIP3 H226994 5.000 0.256 9.938 1.3240 1.0407 1.1457 + 1479TIP3 OH226995 3.596 5.295 2.478 0.1892 0.1367 -0.1507 + 1479TIP3 H126996 3.554 5.294 2.392 0.9570 -0.5470 -0.5312 + 1479TIP3 H226997 3.602 5.388 2.500 -2.6987 0.2751 0.5443 + 1480TIP3 OH226998 4.365 5.986 2.240 -0.0595 -0.5404 0.0140 + 1480TIP3 H126999 4.457 5.961 2.229 -0.0451 -0.4396 -0.0944 + 1480TIP3 H227000 4.360 6.075 2.206 -0.9235 -1.7333 -3.2996 + 1481TIP3 OH227001 0.011 3.117 6.836 -0.0299 -0.3083 -0.0796 + 1481TIP3 H127002 -0.024 3.091 6.751 -1.9445 0.5209 0.4132 + 1481TIP3 H227003 -0.009 3.043 6.894 -0.9318 0.1297 0.1822 + 1482TIP3 OH227004 1.874 2.194 9.626 0.4652 -0.0288 0.4502 + 1482TIP3 H127005 1.880 2.199 9.531 -1.8675 -2.4305 0.0649 + 1482TIP3 H227006 1.782 2.210 9.646 0.7017 -0.6295 2.2232 + 1483TIP3 OH227007 3.715 2.143 8.223 -0.3766 0.2475 0.4814 + 1483TIP3 H127008 3.663 2.215 8.186 -0.2672 -0.9600 -2.2605 + 1483TIP3 H227009 3.650 2.078 8.251 -0.4069 0.2422 0.3971 + 1484TIP3 OH227010 4.647 2.880 1.753 0.3072 0.3058 0.2924 + 1484TIP3 H127011 4.701 2.917 1.683 0.0522 -0.0383 -0.0932 + 1484TIP3 H227012 4.710 2.859 1.822 0.7341 -0.4279 -0.2933 + 1485TIP3 OH227013 0.109 5.703 8.994 -0.3187 -0.7613 -0.2616 + 1485TIP3 H127014 0.078 5.788 8.964 2.9912 0.2150 -1.3414 + 1485TIP3 H227015 0.110 5.710 9.090 0.6174 0.7370 -0.3618 + 1486TIP3 OH227016 4.695 5.953 2.402 -0.3764 0.2099 0.6759 + 1486TIP3 H127017 4.661 5.923 2.318 -1.0040 -0.3144 1.1120 + 1486TIP3 H227018 4.635 6.022 2.430 0.9947 1.8868 -0.2696 + 1487TIP3 OH227019 0.006 5.456 8.715 -0.1936 0.5460 -0.1334 + 1487TIP3 H127020 0.026 5.476 8.806 0.7701 -0.5031 -0.0949 + 1487TIP3 H227021 0.007 5.360 8.710 -1.0135 0.5686 -1.0826 + 1488TIP3 OH227022 7.472 1.394 9.500 0.0727 -0.6369 -0.2029 + 1488TIP3 H127023 7.494 1.478 9.540 0.4264 -0.1178 -1.4228 + 1488TIP3 H227024 7.426 1.346 9.569 -0.9755 0.9215 0.2551 + 1489TIP3 OH227025 4.312 4.133 9.155 -0.1649 -0.0465 0.3923 + 1489TIP3 H127026 4.291 4.227 9.163 -0.4958 -0.0909 0.0362 + 1489TIP3 H227027 4.248 4.099 9.093 0.0748 -0.4746 0.3773 + 1490TIP3 OH227028 2.792 0.259 8.355 0.2909 -0.6682 -0.3744 + 1490TIP3 H127029 2.730 0.248 8.284 -0.5474 -1.8207 0.5008 + 1490TIP3 H227030 2.833 0.345 8.339 -0.5563 -0.4917 -1.6874 + 1491TIP3 OH227031 5.616 1.322 9.760 0.3483 -0.5382 0.0046 + 1491TIP3 H127032 5.577 1.409 9.751 1.1532 -0.1927 -0.3321 + 1491TIP3 H227033 5.682 1.332 9.828 0.3383 -0.9270 0.0765 + 1492TIP3 OH227034 6.648 4.717 7.888 0.1775 0.1215 0.5610 + 1492TIP3 H127035 6.615 4.708 7.977 -1.4442 1.2621 0.1201 + 1492TIP3 H227036 6.620 4.804 7.860 1.4211 0.1371 -0.7627 + 1493TIP3 OH227037 0.431 5.314 7.462 0.3381 0.1065 0.1874 + 1493TIP3 H127038 0.360 5.293 7.523 -0.8951 -1.5449 -1.7024 + 1493TIP3 H227039 0.392 5.375 7.399 1.7721 2.2979 1.2687 + 1494TIP3 OH227040 2.631 4.963 8.999 0.7826 0.0286 0.0072 + 1494TIP3 H127041 2.537 4.953 8.980 1.3204 0.5173 -3.5065 + 1494TIP3 H227042 2.639 5.052 9.032 -0.0860 -0.3879 1.4245 + 1495TIP3 OH227043 3.442 5.125 8.737 -0.0011 -0.0795 0.2746 + 1495TIP3 H127044 3.523 5.089 8.699 0.3713 0.5488 0.4536 + 1495TIP3 H227045 3.404 5.178 8.667 -0.2859 -0.4048 0.1778 + 1496TIP3 OH227046 6.466 7.331 1.420 -0.2285 -0.1974 -1.0074 + 1496TIP3 H127047 6.438 7.241 1.405 1.0109 -0.7478 -0.2166 + 1496TIP3 H227048 6.389 7.376 1.453 -0.4517 -1.3968 0.1886 + 1497TIP3 OH227049 0.683 3.346 7.642 -0.5276 0.1602 -0.2162 + 1497TIP3 H127050 0.669 3.261 7.601 -0.4049 -0.5464 1.1275 + 1497TIP3 H227051 0.643 3.410 7.583 -0.5307 -0.8221 -1.2910 + 1498TIP3 OH227052 3.326 4.705 7.305 -0.2587 -0.0100 -0.0528 + 1498TIP3 H127053 3.323 4.615 7.273 0.2547 -0.7596 1.8645 + 1498TIP3 H227054 3.258 4.708 7.373 -2.1468 1.8538 -1.8698 + 1499TIP3 OH227055 6.109 6.150 9.496 0.0640 0.3085 0.6304 + 1499TIP3 H127056 6.124 6.107 9.412 -2.3385 0.5484 0.0016 + 1499TIP3 H227057 6.080 6.080 9.555 2.4129 0.0094 1.5460 + 1500TIP3 OH227058 5.603 2.267 10.038 0.5724 -0.0461 -0.3586 + 1500TIP3 H127059 5.538 2.311 10.092 1.8180 -0.9494 2.0326 + 1500TIP3 H227060 5.552 2.223 9.970 -1.0407 1.4225 -0.1691 + 1501TIP3 OH227061 3.683 6.418 0.291 0.4239 0.9872 -0.0031 + 1501TIP3 H127062 3.744 6.349 0.264 0.8239 0.1661 2.7085 + 1501TIP3 H227063 3.654 6.457 0.209 2.5582 -0.3557 -1.5182 + 1502TIP3 OH227064 0.533 1.024 2.565 0.5473 -0.2533 0.2435 + 1502TIP3 H127065 0.554 1.113 2.536 0.0122 0.1299 0.9818 + 1502TIP3 H227066 0.499 1.035 2.654 1.5700 -1.3263 0.7890 + 1503TIP3 OH227067 4.399 4.895 8.703 -0.1998 0.0566 -0.0043 + 1503TIP3 H127068 4.457 4.966 8.676 -0.9780 2.0513 3.0400 + 1503TIP3 H227069 4.312 4.924 8.674 -0.3378 -0.3982 -0.0499 + 1504TIP3 OH227070 3.993 1.400 2.250 0.3217 -0.5249 0.6509 + 1504TIP3 H127071 4.067 1.379 2.193 0.0701 0.1505 0.0600 + 1504TIP3 H227072 4.010 1.352 2.331 0.4755 -1.8450 -0.1364 + 1505TIP3 OH227073 3.656 4.814 2.800 0.4559 -0.0109 0.4206 + 1505TIP3 H127074 3.678 4.893 2.848 -0.2482 0.5873 -0.2188 + 1505TIP3 H227075 3.649 4.746 2.867 -2.6997 1.2325 1.5164 + 1506TIP3 OH227076 1.034 3.088 8.515 0.1519 0.4099 -0.6841 + 1506TIP3 H127077 1.077 3.161 8.560 -1.0684 0.5914 0.2310 + 1506TIP3 H227078 0.948 3.082 8.556 0.0252 -1.2033 -1.1282 + 1507TIP3 OH227079 2.565 4.703 6.841 0.2525 0.2127 0.3755 + 1507TIP3 H127080 2.657 4.680 6.844 0.0754 -0.4555 2.6902 + 1507TIP3 H227081 2.562 4.796 6.867 0.3533 0.6683 -1.1593 + 1508TIP3 OH227082 3.340 2.696 9.439 -0.1881 0.5527 -0.0505 + 1508TIP3 H127083 3.386 2.614 9.422 -1.8589 -0.0825 -1.9501 + 1508TIP3 H227084 3.290 2.680 9.520 -1.8339 -0.9979 -1.2985 + 1509TIP3 OH227085 4.353 5.364 8.880 -0.4254 -0.1500 0.0448 + 1509TIP3 H127086 4.286 5.297 8.890 0.6487 -1.1812 0.5578 + 1509TIP3 H227087 4.334 5.427 8.950 -1.0141 -0.2815 0.0112 + 1510TIP3 OH227088 1.190 0.112 7.865 0.3758 0.2741 -0.0159 + 1510TIP3 H127089 1.253 0.044 7.889 0.2892 0.8049 1.8974 + 1510TIP3 H227090 1.163 0.150 7.949 -0.1218 2.1797 -0.9851 + 1511TIP3 OH227091 1.216 7.012 7.663 0.0601 -0.1337 0.3417 + 1511TIP3 H127092 1.177 6.991 7.748 3.8310 -1.5596 1.9458 + 1511TIP3 H227093 1.260 6.931 7.636 1.9254 1.2753 -1.1894 + 1512TIP3 OH227094 0.719 5.197 2.716 0.0587 0.2312 -0.0144 + 1512TIP3 H127095 0.682 5.285 2.705 1.1678 0.6477 -0.5171 + 1512TIP3 H227096 0.738 5.190 2.809 -1.0975 0.0669 0.2322 + 1513TIP3 OH227097 0.024 5.513 9.295 -0.0413 0.3333 0.0087 + 1513TIP3 H127098 0.003 5.606 9.303 -1.1217 0.2068 -1.1043 + 1513TIP3 H227099 -0.028 5.483 9.220 1.2673 -0.8829 -0.4465 + 1514TIP3 OH227100 0.206 4.534 0.218 0.3116 0.3074 0.2507 + 1514TIP3 H127101 0.253 4.500 0.294 -0.1768 0.5620 0.6724 + 1514TIP3 H227102 0.114 4.517 0.237 -0.0708 2.8386 1.0188 + 1515TIP3 OH227103 2.605 6.730 7.801 0.3539 0.2625 0.0352 + 1515TIP3 H127104 2.526 6.679 7.820 1.3172 -1.1910 0.3076 + 1515TIP3 H227105 2.575 6.801 7.745 -0.9643 -0.9345 -0.8342 + 1516TIP3 OH227106 2.794 0.752 1.477 -0.6088 -0.3379 -0.2239 + 1516TIP3 H127107 2.853 0.752 1.552 -0.4241 0.6436 -0.3634 + 1516TIP3 H227108 2.833 0.690 1.416 0.6322 0.7446 -0.5767 + 1517TIP3 OH227109 5.876 5.770 8.090 -0.7761 0.0322 -0.7558 + 1517TIP3 H127110 5.793 5.724 8.101 -0.2213 -0.6481 0.8233 + 1517TIP3 H227111 5.858 5.837 8.023 -1.4268 -2.8475 -3.7063 + 1518TIP3 OH227112 4.752 0.408 8.652 -0.0874 -0.3895 0.3553 + 1518TIP3 H127113 4.783 0.331 8.604 -1.2488 -0.2224 -0.7286 + 1518TIP3 H227114 4.803 0.408 8.733 -0.1319 -2.3748 0.4369 + 1519TIP3 OH227115 2.121 2.932 8.023 -0.0064 0.3735 0.7114 + 1519TIP3 H127116 2.157 3.020 8.034 0.1457 0.5370 -0.8554 + 1519TIP3 H227117 2.180 2.889 7.961 -2.1546 0.4971 -1.6212 + 1520TIP3 OH227118 2.904 5.886 1.123 -0.0214 -0.5925 0.2541 + 1520TIP3 H127119 2.953 5.952 1.072 0.5332 -1.2760 -0.1206 + 1520TIP3 H227120 2.971 5.840 1.173 -0.5666 0.0678 1.6329 + 1521TIP3 OH227121 7.037 0.699 9.679 -0.3735 -0.6595 0.1338 + 1521TIP3 H127122 7.116 0.675 9.630 1.5936 1.2047 2.1896 + 1521TIP3 H227123 7.048 0.658 9.765 -0.9507 0.7642 0.9146 + 1522TIP3 OH227124 3.039 1.855 8.578 -0.3964 -0.2177 0.3088 + 1522TIP3 H127125 3.066 1.947 8.579 1.7119 -0.7827 0.2922 + 1522TIP3 H227126 2.957 1.855 8.529 0.8114 1.3760 -1.9278 + 1523TIP3 OH227127 1.963 0.736 0.789 -0.1318 -0.0586 0.7466 + 1523TIP3 H127128 2.039 0.681 0.769 0.6467 1.4629 -0.7613 + 1523TIP3 H227129 1.940 0.776 0.705 -1.6823 0.6497 1.4841 + 1524TIP3 OH227130 5.269 4.273 0.155 -0.2941 0.0560 0.2492 + 1524TIP3 H127131 5.357 4.243 0.177 0.2876 1.5269 0.0336 + 1524TIP3 H227132 5.282 4.346 0.095 -1.7486 -1.4719 -2.1132 + 1525TIP3 OH227133 3.251 5.894 1.090 -0.7690 -0.0645 0.0087 + 1525TIP3 H127134 3.264 5.978 1.046 -0.2958 -0.0707 0.1357 + 1525TIP3 H227135 3.190 5.914 1.162 -0.2780 0.2712 0.3387 + 1526TIP3 OH227136 5.355 0.804 9.072 0.2666 -0.1067 0.0344 + 1526TIP3 H127137 5.354 0.884 9.125 0.9444 1.0042 -1.5320 + 1526TIP3 H227138 5.330 0.734 9.132 -2.7396 1.5816 0.9541 + 1527TIP3 OH227139 3.530 3.289 7.939 -0.9410 -0.3229 -0.0048 + 1527TIP3 H127140 3.515 3.379 7.909 0.4855 -0.4255 -1.1531 + 1527TIP3 H227141 3.617 3.267 7.905 -1.1467 -2.0432 0.5056 + 1528TIP3 OH227142 6.467 5.043 1.442 -0.7324 -0.2059 -0.2230 + 1528TIP3 H127143 6.397 5.035 1.377 -1.5301 -1.0256 0.6971 + 1528TIP3 H227144 6.423 5.029 1.526 0.3542 0.3933 0.4654 + 1529TIP3 OH227145 5.435 0.433 8.975 -0.3446 -0.2514 -0.0079 + 1529TIP3 H127146 5.462 0.488 8.902 0.8673 -1.0401 -0.1836 + 1529TIP3 H227147 5.449 0.488 9.053 -0.0988 0.0354 -0.2545 + 1530TIP3 OH227148 1.350 5.113 6.306 -0.1739 0.6315 0.4753 + 1530TIP3 H127149 1.286 5.044 6.328 0.7310 -0.8078 -1.1929 + 1530TIP3 H227150 1.435 5.075 6.330 0.3974 0.8936 -1.0446 + 1531TIP3 OH227151 5.734 4.424 0.715 -0.2063 -0.3891 -0.2098 + 1531TIP3 H127152 5.755 4.334 0.740 0.8556 -0.7200 -2.1004 + 1531TIP3 H227153 5.661 4.416 0.654 1.2521 -0.2442 -2.0875 + 1532TIP3 OH227154 2.745 1.572 7.128 -0.3349 -0.3142 -0.0219 + 1532TIP3 H127155 2.785 1.521 7.058 -1.6845 -1.1740 -0.1953 + 1532TIP3 H227156 2.750 1.516 7.205 -0.8271 -0.2651 0.0506 + 1533TIP3 OH227157 3.741 1.035 1.696 -0.8595 0.2791 -0.4678 + 1533TIP3 H127158 3.738 1.120 1.653 -1.4037 -0.2416 -1.4934 + 1533TIP3 H227159 3.732 1.055 1.790 -0.1033 1.3979 -0.6080 + 1534TIP3 OH227160 4.075 3.518 9.732 0.0239 -0.2996 0.1690 + 1534TIP3 H127161 4.020 3.440 9.744 -0.3461 -0.0214 0.3217 + 1534TIP3 H227162 4.100 3.543 9.821 -1.3923 0.8269 0.2843 + 1535TIP3 OH227163 3.314 5.395 2.702 0.3653 -0.0987 -0.0231 + 1535TIP3 H127164 3.287 5.351 2.783 -2.1678 0.9625 -0.1669 + 1535TIP3 H227165 3.380 5.459 2.730 1.6339 -1.6555 0.6914 + 1536TIP3 OH227166 2.262 5.450 1.696 -0.0541 0.0288 0.2398 + 1536TIP3 H127167 2.246 5.529 1.643 2.0328 -0.5829 -1.4408 + 1536TIP3 H227168 2.267 5.482 1.786 -3.5520 1.1380 0.1928 + 1537TIP3 OH227169 6.011 0.547 9.802 0.0984 -0.4575 0.1799 + 1537TIP3 H127170 5.920 0.570 9.823 -0.0616 -0.2324 -0.7088 + 1537TIP3 H227171 6.043 0.502 9.880 -1.2209 -1.8097 -0.0207 + 1538TIP3 OH227172 7.495 5.664 8.241 -0.5852 0.1469 -0.0966 + 1538TIP3 H127173 7.531 5.752 8.231 0.5447 -0.2697 0.1895 + 1538TIP3 H227174 7.563 5.606 8.207 -0.0051 -0.8005 2.4351 + 1539TIP3 OH227175 0.553 5.542 6.978 0.3306 0.3400 0.1836 + 1539TIP3 H127176 0.588 5.585 6.900 2.8161 -0.4612 0.7388 + 1539TIP3 H227177 0.514 5.461 6.946 2.0848 -0.3890 -0.2102 + 1540TIP3 OH227178 4.880 3.518 7.948 -0.4809 -0.0467 -0.1026 + 1540TIP3 H127179 4.968 3.481 7.942 -0.1290 0.8918 -1.3044 + 1540TIP3 H227180 4.875 3.553 8.036 -0.0899 -1.1356 0.3737 + 1541TIP3 OH227181 3.289 6.101 8.339 0.0204 -0.0367 -0.3373 + 1541TIP3 H127182 3.349 6.176 8.341 -1.0247 0.8313 -0.5503 + 1541TIP3 H227183 3.204 6.140 8.319 -0.6628 -1.2099 0.2210 + 1542TIP3 OH227184 5.406 5.861 9.229 -0.1848 0.0145 0.1152 + 1542TIP3 H127185 5.378 5.806 9.156 0.5153 2.7110 -2.3826 + 1542TIP3 H227186 5.423 5.800 9.300 0.1586 -2.9313 -2.2954 + 1543TIP3 OH227187 6.558 2.579 2.148 0.1526 0.1960 -0.0263 + 1543TIP3 H127188 6.482 2.533 2.184 -0.8629 2.7138 1.3256 + 1543TIP3 H227189 6.597 2.623 2.223 2.0994 0.1635 -0.9645 + 1544TIP3 OH227190 4.140 4.595 9.852 0.3683 -0.6935 0.2187 + 1544TIP3 H127191 4.222 4.611 9.806 0.3090 -0.1589 0.2882 + 1544TIP3 H227192 4.083 4.668 9.826 0.1205 -0.7329 0.6344 + 1545TIP3 OH227193 1.964 6.394 9.219 0.3307 0.7083 0.4074 + 1545TIP3 H127194 2.033 6.403 9.154 2.1452 -1.8389 1.7923 + 1545TIP3 H227195 1.924 6.309 9.200 -0.3812 0.7815 1.4622 + 1546TIP3 OH227196 6.039 1.150 2.844 -0.4329 -0.2780 0.4955 + 1546TIP3 H127197 6.000 1.063 2.841 -0.3015 -0.3575 0.9857 + 1546TIP3 H227198 6.045 1.177 2.752 -0.9973 -0.5491 0.3778 + 1547TIP3 OH227199 0.246 6.320 0.962 0.7155 0.2068 -0.6124 + 1547TIP3 H127200 0.156 6.341 0.936 0.0601 -1.1063 0.4721 + 1547TIP3 H227201 0.283 6.405 0.989 -0.7992 0.5334 0.6279 + 1548TIP3 OH227202 0.469 5.878 10.027 0.2259 -0.1239 -0.5184 + 1548TIP3 H127203 0.540 5.929 9.987 -0.8015 0.1260 -2.1082 + 1548TIP3 H227204 0.513 5.807 10.074 1.7183 2.0290 1.6065 + 1549TIP3 OH227205 7.412 6.607 3.232 -0.1420 -0.3225 -0.0646 + 1549TIP3 H127206 7.485 6.593 3.171 0.2994 0.1598 0.3449 + 1549TIP3 H227207 7.374 6.691 3.206 0.2325 0.0293 0.5004 + 1550TIP3 OH227208 0.007 5.672 0.474 0.1694 -0.2103 -0.0740 + 1550TIP3 H127209 -0.028 5.669 0.385 -0.2008 -0.3116 0.0712 + 1550TIP3 H227210 0.099 5.650 0.465 0.3347 0.6432 -0.5406 + 1551TIP3 OH227211 2.661 5.915 3.136 0.3064 -0.0920 0.4349 + 1551TIP3 H127212 2.661 6.000 3.092 -0.8185 -0.4961 -0.3800 + 1551TIP3 H227213 2.731 5.922 3.201 0.1829 1.4840 0.4347 + 1552TIP3 OH227214 1.971 4.396 9.951 0.6718 -0.0231 0.5125 + 1552TIP3 H127215 1.918 4.318 9.934 0.4696 -0.0612 1.2780 + 1552TIP3 H227216 2.029 4.370 10.022 -0.5551 1.0190 1.9541 + 1553TIP3 OH227217 5.698 2.845 9.689 -0.3916 -0.3879 -0.3069 + 1553TIP3 H127218 5.770 2.864 9.749 -0.7761 0.5288 -0.1188 + 1553TIP3 H227219 5.677 2.753 9.705 0.9590 -0.7769 -0.6094 + 1554TIP3 OH227220 4.218 5.515 9.603 0.4027 0.5649 0.4741 + 1554TIP3 H127221 4.185 5.543 9.517 -0.4778 -2.4807 -0.2906 + 1554TIP3 H227222 4.147 5.536 9.664 0.5757 1.7135 0.3032 + 1555TIP3 OH227223 5.789 1.035 1.091 0.3081 -0.1771 0.0460 + 1555TIP3 H127224 5.855 1.103 1.105 1.0799 -1.3304 2.5336 + 1555TIP3 H227225 5.827 0.956 1.130 -1.7464 -1.3464 -0.1706 + 1556TIP3 OH227226 6.167 4.411 2.310 -0.2606 0.0015 0.1158 + 1556TIP3 H127227 6.132 4.430 2.397 0.2068 1.9744 -0.0930 + 1556TIP3 H227228 6.094 4.373 2.262 -0.0261 -3.0688 1.8995 + 1557TIP3 OH227229 1.077 2.765 8.199 -0.0105 -0.2633 0.3187 + 1557TIP3 H127230 1.131 2.840 8.222 1.6493 -1.4802 0.5821 + 1557TIP3 H227231 1.114 2.733 8.116 -1.4301 -0.1190 -0.3968 + 1558TIP3 OH227232 1.454 0.345 9.462 -0.1035 0.3024 -0.2989 + 1558TIP3 H127233 1.398 0.300 9.525 -1.3439 1.8975 -0.2039 + 1558TIP3 H227234 1.445 0.437 9.483 0.5127 0.7771 -1.9492 + 1559TIP3 OH227235 4.803 4.144 9.729 0.2641 -0.4635 0.1487 + 1559TIP3 H127236 4.747 4.120 9.655 0.6445 0.8609 -0.6018 + 1559TIP3 H227237 4.844 4.062 9.755 0.6611 -0.8590 -1.5704 + 1560TIP3 OH227238 4.686 7.237 1.453 -0.0697 -0.3766 -0.1679 + 1560TIP3 H127239 4.691 7.246 1.548 0.5856 -1.0567 -0.1272 + 1560TIP3 H227240 4.752 7.297 1.420 -0.7141 0.3127 -0.2317 + 1561TIP3 OH227241 0.010 7.026 0.021 -0.0215 0.5376 0.1575 + 1561TIP3 H127242 -0.055 6.955 0.022 -0.6574 1.0498 -1.4694 + 1561TIP3 H227243 0.056 7.015 -0.062 0.4717 1.5108 0.2899 + 1562TIP3 OH227244 0.860 7.438 1.664 -0.5112 0.3951 -0.1566 + 1562TIP3 H127245 0.885 7.470 1.750 1.6496 -1.8705 0.1646 + 1562TIP3 H227246 0.875 7.512 1.605 -1.2285 1.7135 1.2754 + 1563TIP3 OH227247 0.026 2.783 1.586 0.2851 0.3161 0.2482 + 1563TIP3 H127248 0.076 2.846 1.639 0.4001 1.2166 -0.8804 + 1563TIP3 H227249 0.028 2.820 1.497 0.6872 -1.4905 -0.5500 + 1564TIP3 OH227250 6.326 0.326 0.448 -0.1966 0.7201 0.2246 + 1564TIP3 H127251 6.394 0.391 0.466 2.6180 -1.3438 -1.8895 + 1564TIP3 H227252 6.357 0.247 0.493 -1.1799 -0.2771 -0.7889 + 1565TIP3 OH227253 2.028 5.844 7.822 0.1979 0.5754 0.5024 + 1565TIP3 H127254 1.959 5.801 7.771 2.3048 -0.7854 -1.3844 + 1565TIP3 H227255 2.037 5.931 7.782 1.6912 -0.4075 -1.4147 + 1566TIP3 OH227256 7.279 2.141 8.843 0.4983 0.2225 -0.4901 + 1566TIP3 H127257 7.361 2.132 8.891 -0.0973 -1.0647 0.3182 + 1566TIP3 H227258 7.279 2.068 8.781 -0.0681 0.1732 -0.4369 + 1567TIP3 OH227259 6.469 1.530 7.989 -0.1958 0.3005 1.4501 + 1567TIP3 H127260 6.487 1.450 7.939 0.3917 0.1362 1.9017 + 1567TIP3 H227261 6.501 1.601 7.934 2.1880 -0.0014 2.3138 + 1568TIP3 OH227262 4.003 2.409 2.931 0.1752 -0.1352 0.0766 + 1568TIP3 H127263 4.016 2.504 2.939 0.4579 -0.2328 0.7728 + 1568TIP3 H227264 3.912 2.401 2.902 0.2197 0.3517 -0.2284 + 1569TIP3 OH227265 3.286 6.302 9.393 0.9732 -0.2337 0.4438 + 1569TIP3 H127266 3.232 6.319 9.470 0.9140 -4.3160 1.5215 + 1569TIP3 H227267 3.367 6.266 9.428 1.9221 0.0221 -1.3761 + 1570TIP3 OH227268 3.962 0.275 7.916 -0.1735 -0.3050 -0.1217 + 1570TIP3 H127269 3.948 0.332 7.840 0.1550 -0.7730 -0.5425 + 1570TIP3 H227270 3.992 0.192 7.878 -0.1241 -0.5815 0.5137 + 1571TIP3 OH227271 1.198 5.015 8.194 0.0589 0.0343 -0.4462 + 1571TIP3 H127272 1.291 5.009 8.172 0.0487 0.1515 -0.5239 + 1571TIP3 H227273 1.167 5.092 8.146 0.0291 0.2793 -0.0458 + 1572TIP3 OH227274 1.235 6.478 9.560 0.7713 -0.1673 0.1831 + 1572TIP3 H127275 1.182 6.489 9.639 0.4855 2.2755 -0.2858 + 1572TIP3 H227276 1.323 6.461 9.593 0.7265 1.1679 1.0539 + 1573TIP3 OH227277 3.874 4.434 7.004 -0.5104 -0.3311 0.5980 + 1573TIP3 H127278 3.808 4.468 6.945 -1.3777 -0.4673 1.4574 + 1573TIP3 H227279 3.859 4.481 7.086 0.0559 -0.8109 0.9839 + 1574TIP3 OH227280 6.943 3.499 1.592 -0.6051 -0.1822 -0.5429 + 1574TIP3 H127281 6.940 3.503 1.497 0.2313 -1.3587 -0.6373 + 1574TIP3 H227282 6.886 3.425 1.615 -1.8335 0.8780 -0.0199 + 1575TIP3 OH227283 2.090 6.915 0.686 -0.0321 -0.4859 0.9955 + 1575TIP3 H127284 2.144 6.902 0.608 -1.9055 -1.0935 -0.2582 + 1575TIP3 H227285 2.109 7.004 0.714 -2.5619 1.5192 -2.8452 + 1576TIP3 OH227286 2.450 5.126 0.498 0.5215 -0.5005 -0.1273 + 1576TIP3 H127287 2.446 5.037 0.463 -0.4027 -0.1251 -1.0274 + 1576TIP3 H227288 2.480 5.115 0.588 -0.8823 -1.8486 0.2159 + 1577TIP3 OH227289 1.630 1.111 1.810 -0.0371 0.3990 0.3492 + 1577TIP3 H127290 1.620 1.030 1.761 -0.0593 -0.1483 1.2379 + 1577TIP3 H227291 1.542 1.150 1.810 0.2000 1.0008 -1.0191 + 1578TIP3 OH227292 3.044 1.658 2.875 -0.3975 -0.2945 0.4114 + 1578TIP3 H127293 2.955 1.625 2.860 -0.8266 0.5326 1.0594 + 1578TIP3 H227294 3.032 1.749 2.902 0.6386 -0.2252 0.6861 + 1579TIP3 OH227295 5.597 3.002 7.814 0.6232 0.2936 -0.0701 + 1579TIP3 H127296 5.607 3.055 7.736 -1.1840 0.7744 -0.0120 + 1579TIP3 H227297 5.536 2.933 7.789 2.4337 -1.4467 0.0455 + 1580TIP3 OH227298 6.434 7.524 9.729 -0.3542 -0.6411 0.0584 + 1580TIP3 H127299 6.442 7.587 9.801 0.4398 -1.2059 0.4819 + 1580TIP3 H227300 6.473 7.569 9.654 -0.3101 -0.4080 0.2168 + 1581TIP3 OH227301 5.171 6.955 8.069 -0.7394 0.5098 -0.2990 + 1581TIP3 H127302 5.176 6.912 7.984 -0.1326 -0.7162 0.3378 + 1581TIP3 H227303 5.080 6.985 8.075 -0.6415 1.1653 -1.6174 + 1582TIP3 OH227304 2.621 1.310 8.857 -0.1754 0.0704 -0.3307 + 1582TIP3 H127305 2.564 1.325 8.781 -0.8730 -1.0607 -0.0550 + 1582TIP3 H227306 2.705 1.285 8.818 -0.6226 -0.8473 -0.7698 + 1583TIP3 OH227307 0.246 0.121 1.265 -0.5330 -0.4155 0.1846 + 1583TIP3 H127308 0.157 0.088 1.273 -0.5623 -0.2796 0.4243 + 1583TIP3 H227309 0.293 0.082 1.338 -0.1834 -1.1686 -0.4359 + 1584TIP3 OH227310 5.062 5.964 1.759 0.2510 0.0719 -0.5896 + 1584TIP3 H127311 5.061 6.037 1.696 1.7390 0.5051 -0.1594 + 1584TIP3 H227312 5.151 5.966 1.795 -1.1725 1.3892 3.3231 + 1585TIP3 OH227313 5.821 6.705 8.994 0.2906 -0.0080 -0.0213 + 1585TIP3 H127314 5.855 6.655 8.920 -1.0157 -0.9837 0.0153 + 1585TIP3 H227315 5.896 6.759 9.023 1.1638 -0.5202 -1.2550 + 1586TIP3 OH227316 0.573 6.517 7.468 -0.5235 0.1050 0.8156 + 1586TIP3 H127317 0.616 6.454 7.409 -0.8350 0.2710 0.4065 + 1586TIP3 H227318 0.531 6.579 7.409 -0.1655 0.7343 1.2202 + 1587TIP3 OH227319 5.849 0.827 7.189 -0.1856 -0.5548 -0.5682 + 1587TIP3 H127320 5.813 0.894 7.247 1.1824 1.2703 -1.7043 + 1587TIP3 H227321 5.800 0.837 7.107 -0.4844 -1.4953 -0.5227 + 1588TIP3 OH227322 1.712 2.034 0.503 -0.2570 -0.3982 0.2038 + 1588TIP3 H127323 1.733 1.987 0.583 -2.1433 1.3233 1.8253 + 1588TIP3 H227324 1.623 2.066 0.516 -0.3442 0.6089 -2.2642 + 1589TIP3 OH227325 5.892 3.096 9.521 1.2391 0.4465 0.0391 + 1589TIP3 H127326 5.908 3.079 9.614 -0.3158 1.5260 0.5634 + 1589TIP3 H227327 5.862 3.013 9.486 -0.9308 0.6223 1.2366 + 1590TIP3 OH227328 3.801 0.925 9.783 0.4550 0.0291 -0.2491 + 1590TIP3 H127329 3.713 0.954 9.805 0.1033 -0.8741 -0.4314 + 1590TIP3 H227330 3.835 0.886 9.864 1.5204 2.2761 0.4675 + 1591TIP3 OH227331 4.060 6.143 1.691 0.2556 0.7138 0.2890 + 1591TIP3 H127332 4.089 6.055 1.669 1.0216 0.6385 1.5318 + 1591TIP3 H227333 4.059 6.190 1.607 1.0386 -0.1267 -0.2000 + 1592TIP3 OH227334 5.026 5.124 2.146 -0.3958 -0.5271 -0.4626 + 1592TIP3 H127335 5.077 5.101 2.224 0.1306 1.3122 -0.2210 + 1592TIP3 H227336 4.971 5.197 2.175 1.3790 1.6833 -2.3314 + 1593TIP3 OH227337 1.482 1.231 0.506 -0.9583 0.2159 -0.3544 + 1593TIP3 H127338 1.398 1.272 0.523 -0.5685 0.7256 0.4141 + 1593TIP3 H227339 1.542 1.271 0.570 -0.4745 -1.2394 0.1630 + 1594TIP3 OH227340 0.196 6.772 0.605 0.5543 -0.1464 0.1057 + 1594TIP3 H127341 0.278 6.793 0.559 0.2098 -0.4342 -0.6538 + 1594TIP3 H227342 0.216 6.787 0.697 1.4048 -0.0159 -0.0905 + 1595TIP3 OH227343 5.762 2.773 0.248 -0.2023 -0.4610 -0.0868 + 1595TIP3 H127344 5.715 2.730 0.319 1.0303 -0.7061 0.6018 + 1595TIP3 H227345 5.722 2.860 0.241 0.4336 0.0127 1.7186 + 1596TIP3 OH227346 7.004 1.545 9.251 -0.0741 -0.1801 0.2793 + 1596TIP3 H127347 6.965 1.470 9.295 1.7591 -1.9499 -0.9257 + 1596TIP3 H227348 6.980 1.535 9.159 0.8149 0.2590 -0.0210 + 1597TIP3 OH227349 3.663 1.349 1.784 0.4957 0.1860 0.3666 + 1597TIP3 H127350 3.755 1.374 1.778 -0.0604 2.3543 -0.2484 + 1597TIP3 H227351 3.661 1.279 1.849 2.7030 -0.7502 -0.4774 + 1598TIP3 OH227352 5.601 6.749 1.131 0.4233 -0.2180 0.0556 + 1598TIP3 H127353 5.593 6.680 1.065 -0.3923 -0.4730 0.4066 + 1598TIP3 H227354 5.674 6.721 1.186 1.5838 0.3484 -1.1339 + 1599TIP3 OH227355 1.326 1.153 9.078 -0.0428 -0.1907 0.4167 + 1599TIP3 H127356 1.342 1.200 8.996 2.8035 -1.2499 0.2453 + 1599TIP3 H227357 1.318 1.062 9.052 -0.7420 -0.3495 1.1773 + 1600TIP3 OH227358 1.524 5.150 0.725 0.4686 -0.2164 -0.0867 + 1600TIP3 H127359 1.462 5.077 0.719 1.3123 -0.9601 0.0335 + 1600TIP3 H227360 1.534 5.165 0.819 -0.8604 1.0831 -0.1239 + 1601TIP3 OH227361 4.421 5.084 9.128 -0.6527 0.1672 0.0195 + 1601TIP3 H127362 4.458 5.171 9.143 0.4658 -0.0368 -1.3415 + 1601TIP3 H227363 4.380 5.090 9.042 -1.2536 -0.4471 0.2532 + 1602TIP3 OH227364 2.490 3.823 7.178 0.3871 0.3408 -0.3339 + 1602TIP3 H127365 2.415 3.775 7.214 0.3990 1.3566 1.1365 + 1602TIP3 H227366 2.459 3.856 7.093 -0.4004 -0.2827 -0.3046 + 1603TIP3 OH227367 4.348 0.951 7.404 0.6587 0.3002 0.0236 + 1603TIP3 H127368 4.262 0.992 7.397 -0.3723 -1.7792 -0.2861 + 1603TIP3 H227369 4.396 0.983 7.328 -0.5177 0.0552 -0.8625 + 1604TIP3 OH227370 1.287 0.479 6.528 0.2002 0.4646 0.3374 + 1604TIP3 H127371 1.321 0.537 6.596 0.1480 -0.4997 1.1934 + 1604TIP3 H227372 1.323 0.515 6.447 1.4110 0.8139 0.9996 + 1605TIP3 OH227373 0.437 2.891 0.769 -0.0055 -0.4150 -0.2650 + 1605TIP3 H127374 0.489 2.882 0.690 2.3784 1.8291 0.8969 + 1605TIP3 H227375 0.468 2.822 0.827 2.3658 1.2657 0.6486 + 1606TIP3 OH227376 7.270 5.644 8.894 0.0170 0.0329 -0.0982 + 1606TIP3 H127377 7.306 5.624 8.808 1.5253 0.9676 0.2726 + 1606TIP3 H227378 7.205 5.712 8.878 0.4766 0.3833 -0.4795 + 1607TIP3 OH227379 7.371 6.129 0.910 -1.0578 -0.0380 -0.1582 + 1607TIP3 H127380 7.439 6.109 0.846 0.2297 0.0562 1.1343 + 1607TIP3 H227381 7.306 6.060 0.899 0.4495 -1.5639 0.2308 + 1608TIP3 OH227382 5.896 1.259 9.347 0.0341 -0.8271 0.1731 + 1608TIP3 H127383 5.804 1.254 9.370 -0.8174 -1.9057 -3.0232 + 1608TIP3 H227384 5.934 1.179 9.384 0.0860 0.2242 2.6078 + 1609TIP3 OH227385 4.424 0.940 1.586 0.3497 -0.6210 0.3768 + 1609TIP3 H127386 4.435 0.845 1.581 1.8231 -0.5055 1.0468 + 1609TIP3 H227387 4.362 0.961 1.516 1.5936 -1.8294 -1.1592 + 1610TIP3 OH227388 1.567 0.228 7.476 -0.2704 -0.3036 0.2654 + 1610TIP3 H127389 1.659 0.206 7.463 0.0992 0.1437 1.8957 + 1610TIP3 H227390 1.545 0.283 7.400 -0.0086 -2.5391 -1.5622 + 1611TIP3 OH227391 4.837 2.829 9.776 -1.0393 -0.4716 0.2730 + 1611TIP3 H127392 4.742 2.820 9.789 -0.9648 0.7027 1.9000 + 1611TIP3 H227393 4.875 2.787 9.852 -0.1808 -1.6511 -0.7640 + 1612TIP3 OH227394 3.667 5.380 8.910 0.3470 0.2277 0.3934 + 1612TIP3 H127395 3.581 5.340 8.925 1.3678 -2.4535 -0.3347 + 1612TIP3 H227396 3.675 5.385 8.815 1.8922 -1.8675 0.3386 + 1613TIP3 OH227397 1.273 3.375 7.739 0.2506 0.5551 -0.2750 + 1613TIP3 H127398 1.224 3.424 7.805 0.2360 -0.3714 0.4331 + 1613TIP3 H227399 1.364 3.377 7.770 0.2124 -0.0549 -0.0979 + 1614TIP3 OH227400 5.110 1.212 8.698 -0.2743 -0.0357 0.2732 + 1614TIP3 H127401 5.058 1.292 8.696 0.3145 0.3574 0.3348 + 1614TIP3 H227402 5.093 1.174 8.785 -1.8755 -0.8917 -0.3643 + 1615TIP3 OH227403 3.336 2.203 1.630 -0.1051 -0.4535 -0.3391 + 1615TIP3 H127404 3.293 2.129 1.586 -0.3032 -0.7367 0.3116 + 1615TIP3 H227405 3.307 2.196 1.721 0.1188 0.2533 -0.2101 + 1616TIP3 OH227406 0.118 4.016 1.161 -1.1484 0.0446 -0.5023 + 1616TIP3 H127407 0.180 3.946 1.138 -1.2401 0.0869 -0.8809 + 1616TIP3 H227408 0.172 4.081 1.206 -1.1984 -0.6095 0.5484 + 1617TIP3 OH227409 7.098 5.890 8.972 -0.0607 -0.2276 -0.5403 + 1617TIP3 H127410 7.146 5.932 9.044 0.0373 -0.9805 -0.1536 + 1617TIP3 H227411 7.020 5.853 9.014 -1.5496 1.8562 -1.3261 + 1618TIP3 OH227412 5.550 2.046 2.512 0.4541 -0.1506 0.4105 + 1618TIP3 H127413 5.496 2.010 2.442 0.1183 0.1637 0.5055 + 1618TIP3 H227414 5.640 2.030 2.483 0.3182 -1.6253 0.7536 + 1619TIP3 OH227415 4.817 6.758 0.627 0.0909 0.7686 -0.1957 + 1619TIP3 H127416 4.772 6.808 0.695 -2.0532 -1.5600 0.2332 + 1619TIP3 H227417 4.750 6.744 0.560 1.2447 0.2277 -1.2791 + 1620TIP3 OH227418 5.911 3.876 8.867 0.3018 0.3781 -0.2493 + 1620TIP3 H127419 5.913 3.782 8.884 1.0318 0.3004 -0.7125 + 1620TIP3 H227420 5.971 3.914 8.931 -0.6307 0.6355 0.4936 + 1621TIP3 OH227421 1.214 7.458 9.130 -0.5547 -0.4627 0.2784 + 1621TIP3 H127422 1.259 7.482 9.211 -1.4411 -1.6871 1.1750 + 1621TIP3 H227423 1.284 7.425 9.073 0.2960 1.7131 -0.0559 + 1622TIP3 OH227424 1.330 1.938 2.684 -0.1042 -0.1700 0.4324 + 1622TIP3 H127425 1.340 1.843 2.688 -1.1743 -0.3326 -0.3509 + 1622TIP3 H227426 1.351 1.960 2.593 -1.2531 0.1449 0.2253 + 1623TIP3 OH227427 6.558 1.815 2.357 0.5513 -0.1847 0.3267 + 1623TIP3 H127428 6.479 1.814 2.411 -0.9296 -1.0280 -1.7340 + 1623TIP3 H227429 6.564 1.727 2.322 0.4884 0.7132 -2.1393 + 1624TIP3 OH227430 6.041 3.280 3.330 -0.6118 -0.1989 -0.2589 + 1624TIP3 H127431 6.043 3.367 3.370 0.9135 -1.1131 1.8454 + 1624TIP3 H227432 6.133 3.261 3.311 -0.9254 -1.3488 -0.6813 + 1625TIP3 OH227433 1.543 2.232 7.840 -0.0112 -0.4531 -0.1521 + 1625TIP3 H127434 1.499 2.208 7.758 -2.9319 0.8761 0.8801 + 1625TIP3 H227435 1.471 2.257 7.899 2.0229 -0.7068 2.6170 + 1626TIP3 OH227436 7.180 6.644 1.196 0.1879 -0.1601 -0.3791 + 1626TIP3 H127437 7.135 6.661 1.279 1.5240 -0.2293 0.3808 + 1626TIP3 H227438 7.130 6.694 1.131 0.7366 2.2044 0.9098 + 1627TIP3 OH227439 1.564 2.655 2.463 0.1480 -0.3430 -0.4143 + 1627TIP3 H127440 1.473 2.625 2.469 0.7331 -1.9722 1.1678 + 1627TIP3 H227441 1.581 2.697 2.548 0.7573 0.3342 -0.8619 + 1628TIP3 OH227442 3.966 0.148 6.967 -0.4109 0.0094 -0.2146 + 1628TIP3 H127443 4.016 0.102 6.900 -1.5875 -1.8744 0.1133 + 1628TIP3 H227444 3.941 0.231 6.925 1.9900 0.5425 -0.7352 + 1629TIP3 OH227445 6.221 3.200 1.602 -0.1683 0.7308 -1.0026 + 1629TIP3 H127446 6.129 3.220 1.582 -0.4586 0.6292 0.1533 + 1629TIP3 H227447 6.224 3.105 1.607 -0.3472 0.7664 0.3728 + 1630TIP3 OH227448 5.092 5.463 9.239 -1.3315 -0.1529 0.2014 + 1630TIP3 H127449 5.109 5.438 9.330 0.5526 1.2542 0.3171 + 1630TIP3 H227450 5.078 5.558 9.243 0.2322 0.1721 -1.1019 + 1631TIP3 OH227451 3.497 4.422 1.134 -0.2845 -0.4423 0.3115 + 1631TIP3 H127452 3.563 4.355 1.154 -0.1823 0.0574 1.7332 + 1631TIP3 H227453 3.521 4.497 1.188 -0.5395 0.6898 -1.0788 + 1632TIP3 OH227454 2.022 2.144 9.114 -0.0602 -0.9765 0.2140 + 1632TIP3 H127455 2.038 2.228 9.156 -2.4140 -0.5240 0.3477 + 1632TIP3 H227456 2.088 2.086 9.151 -0.6517 -0.0643 2.9419 + 1633TIP3 OH227457 7.221 4.593 10.048 -0.1278 0.1810 0.2168 + 1633TIP3 H127458 7.190 4.637 9.969 -0.7327 -1.0204 -0.2435 + 1633TIP3 H227459 7.153 4.528 10.068 1.8600 -2.3780 -0.6744 + 1634TIP3 OH227460 5.096 0.212 9.306 -0.0787 0.3374 0.2402 + 1634TIP3 H127461 5.087 0.117 9.294 -1.6674 0.0185 3.0075 + 1634TIP3 H227462 5.157 0.221 9.380 -1.8035 1.2853 1.6260 + 1635TIP3 OH227463 0.951 1.674 1.070 -0.6501 0.2182 -0.0537 + 1635TIP3 H127464 1.037 1.713 1.056 -0.3996 0.7563 2.4903 + 1635TIP3 H227465 0.933 1.626 0.989 0.0805 3.5463 -2.3867 + 1636TIP3 OH227466 5.890 2.488 6.992 0.4329 -0.0274 0.0233 + 1636TIP3 H127467 5.802 2.485 6.954 0.6004 2.8314 -0.8507 + 1636TIP3 H227468 5.949 2.471 6.918 0.6610 1.4288 -0.1559 + 1637TIP3 OH227469 3.784 4.828 8.806 -0.2377 -0.6696 -0.8420 + 1637TIP3 H127470 3.692 4.852 8.814 0.3831 1.6924 0.3517 + 1637TIP3 H227471 3.803 4.831 8.712 -1.2174 -0.5278 -1.0399 + 1638TIP3 OH227472 0.149 1.333 9.971 0.2121 -0.1067 0.2814 + 1638TIP3 H127473 0.072 1.388 9.954 1.3656 0.8388 -2.5726 + 1638TIP3 H227474 0.124 1.246 9.940 0.0569 0.0443 -0.0200 + 1639TIP3 OH227475 0.501 3.352 8.852 -0.0049 0.0871 0.1742 + 1639TIP3 H127476 0.471 3.370 8.941 1.1702 -1.4663 0.9471 + 1639TIP3 H227477 0.421 3.338 8.802 -0.7459 -2.8779 1.9070 + 1640TIP3 OH227478 2.045 6.255 8.748 0.0786 0.0451 -0.8984 + 1640TIP3 H127479 2.110 6.296 8.690 0.3190 0.2302 -0.5036 + 1640TIP3 H227480 2.009 6.328 8.798 -1.2970 0.1175 -1.9401 + 1641TIP3 OH227481 0.346 7.140 2.496 0.4933 0.6366 -0.1774 + 1641TIP3 H127482 0.437 7.119 2.519 -0.1798 -1.0098 1.1932 + 1641TIP3 H227483 0.324 7.078 2.427 -0.5676 -1.3706 1.8198 + 1642TIP3 OH227484 0.984 6.477 0.387 0.3939 -0.0510 -0.2774 + 1642TIP3 H127485 0.933 6.516 0.315 -0.8690 0.0978 0.6679 + 1642TIP3 H227486 0.925 6.414 0.427 1.2513 -0.4773 0.3455 + 1643TIP3 OH227487 1.175 5.170 0.900 -0.0125 0.3065 -0.1982 + 1643TIP3 H127488 1.087 5.207 0.908 -0.2112 0.4371 -2.2707 + 1643TIP3 H227489 1.233 5.246 0.902 -0.0150 0.3007 0.2251 + 1644TIP3 OH227490 0.260 1.007 0.468 0.3804 -0.3440 -0.4719 + 1644TIP3 H127491 0.343 1.034 0.508 -0.3597 0.5826 0.5366 + 1644TIP3 H227492 0.264 1.040 0.378 1.1397 -0.3862 -0.4537 + 1645TIP3 OH227493 3.594 3.710 8.640 0.5532 -0.1167 -0.3031 + 1645TIP3 H127494 3.610 3.625 8.681 -1.9715 -1.4972 -1.8853 + 1645TIP3 H227495 3.592 3.691 8.546 2.9167 2.3230 -0.9744 + 1646TIP3 OH227496 1.672 3.306 1.421 0.6632 -0.4267 0.2570 + 1646TIP3 H127497 1.683 3.397 1.392 -0.0676 -0.0667 1.0457 + 1646TIP3 H227498 1.728 3.298 1.498 0.3082 -0.4800 0.5115 + 1647TIP3 OH227499 0.495 5.020 0.663 0.0692 -0.0023 -0.0265 + 1647TIP3 H127500 0.521 4.990 0.576 -0.4915 -1.0205 0.1410 + 1647TIP3 H227501 0.576 5.022 0.713 0.0953 -1.5228 0.0295 + 1648TIP3 OH227502 3.076 3.374 1.793 -0.2885 0.0728 0.7167 + 1648TIP3 H127503 3.028 3.295 1.766 -0.1380 -0.0506 0.8089 + 1648TIP3 H227504 3.085 3.365 1.888 0.4965 -0.2297 0.6193 + 1649TIP3 OH227505 6.278 4.757 1.179 0.2170 -0.4154 0.2382 + 1649TIP3 H127506 6.312 4.845 1.190 1.4779 -0.9234 0.6057 + 1649TIP3 H227507 6.256 4.729 1.268 1.6813 -1.1665 0.3902 + 1650TIP3 OH227508 5.622 0.809 0.573 0.4414 0.0582 -0.5597 + 1650TIP3 H127509 5.563 0.883 0.587 1.8166 1.0698 0.2038 + 1650TIP3 H227510 5.590 0.742 0.634 -0.7579 0.0197 -1.1892 + 1651TIP3 OH227511 6.288 3.921 1.175 0.0243 0.4570 0.2963 + 1651TIP3 H127512 6.291 3.960 1.088 0.9910 1.0446 0.5778 + 1651TIP3 H227513 6.198 3.932 1.204 -0.0378 1.2473 -0.1920 + 1652TIP3 OH227514 1.853 4.907 8.082 -0.1792 0.3873 0.1396 + 1652TIP3 H127515 1.762 4.920 8.110 -1.7555 -1.5427 -3.4143 + 1652TIP3 H227516 1.870 4.814 8.097 1.1726 0.6613 0.4718 + 1653TIP3 OH227517 7.220 1.745 7.382 0.5511 -0.0224 0.0038 + 1653TIP3 H127518 7.259 1.748 7.295 -0.1900 0.3312 -0.3240 + 1653TIP3 H227519 7.173 1.829 7.390 -1.1260 -0.9164 -0.0820 + 1654TIP3 OH227520 0.625 6.775 7.952 0.0231 -0.6727 -0.1084 + 1654TIP3 H127521 0.539 6.758 7.913 -0.2226 0.8562 -0.3342 + 1654TIP3 H227522 0.672 6.824 7.883 0.4882 -0.1203 0.5872 + 1655TIP3 OH227523 5.808 6.327 2.594 -0.4740 -0.2677 0.0142 + 1655TIP3 H127524 5.765 6.241 2.594 -0.2422 -0.3945 0.7718 + 1655TIP3 H227525 5.764 6.375 2.664 -1.1303 0.5110 -0.9183 + 1656TIP3 OH227526 1.714 5.732 3.022 -0.1421 -0.0745 -0.5031 + 1656TIP3 H127527 1.785 5.669 3.031 0.9089 1.0947 -0.3841 + 1656TIP3 H227528 1.717 5.784 3.103 -0.7681 0.3493 -0.7405 + 1657TIP3 OH227529 2.540 4.885 1.964 -0.2069 -0.4368 0.1866 + 1657TIP3 H127530 2.592 4.814 2.002 1.1763 -0.1069 -0.9979 + 1657TIP3 H227531 2.456 4.845 1.944 1.1157 -2.3183 -2.1335 + 1658TIP3 OH227532 2.012 3.629 1.792 0.5563 0.5274 0.2246 + 1658TIP3 H127533 2.087 3.687 1.805 2.3084 -1.7287 0.8788 + 1658TIP3 H227534 2.049 3.541 1.798 -2.0628 -0.6849 -0.1304 + 1659TIP3 OH227535 1.224 3.537 8.208 0.3492 0.2312 -0.2986 + 1659TIP3 H127536 1.235 3.515 8.301 -0.6187 2.3290 0.3734 + 1659TIP3 H227537 1.137 3.504 8.186 -0.1904 1.3180 0.0998 + 1660TIP3 OH227538 5.301 3.971 0.494 -0.0680 -0.2309 0.2436 + 1660TIP3 H127539 5.232 3.976 0.428 0.4861 0.0460 -0.3207 + 1660TIP3 H227540 5.381 3.955 0.445 0.5556 1.2787 0.7188 + 1661TIP3 OH227541 0.023 3.247 0.413 0.2566 0.0230 -0.0164 + 1661TIP3 H127542 -0.023 3.314 0.464 0.5793 0.8499 -0.7930 + 1661TIP3 H227543 -0.040 3.176 0.405 0.2133 -0.1453 1.5679 + 1662TIP3 OH227544 1.995 5.504 0.289 -0.0822 -0.5396 -0.0629 + 1662TIP3 H127545 1.925 5.562 0.318 0.2424 -0.2887 0.2369 + 1662TIP3 H227546 2.013 5.530 0.199 -1.1375 -1.3619 -0.5248 + 1663TIP3 OH227547 5.446 5.111 7.942 -0.3675 0.6679 0.2053 + 1663TIP3 H127548 5.472 5.020 7.930 0.9632 1.1579 -0.8498 + 1663TIP3 H227549 5.352 5.106 7.962 -0.3328 -0.9171 0.1285 + 1664TIP3 OH227550 2.235 3.963 0.935 -0.2114 -0.8986 0.3337 + 1664TIP3 H127551 2.260 4.052 0.913 -0.4577 -0.8349 0.3111 + 1664TIP3 H227552 2.158 3.972 0.991 -0.4089 -1.1048 0.1016 + 1665TIP3 OH227553 4.726 6.513 9.120 -0.2095 -0.4734 -0.3448 + 1665TIP3 H127554 4.759 6.515 9.210 -1.9577 -0.1388 0.3270 + 1665TIP3 H227555 4.778 6.579 9.074 -0.4907 0.6302 0.8677 + 1666TIP3 OH227556 6.619 1.609 9.830 -0.4215 -0.5299 0.1734 + 1666TIP3 H127557 6.594 1.655 9.750 -0.4737 -1.8114 -0.5605 + 1666TIP3 H227558 6.714 1.597 9.822 -0.5226 -1.2332 -0.0083 + 1667TIP3 OH227559 2.815 5.909 7.924 -0.1267 -0.0960 -0.1124 + 1667TIP3 H127560 2.825 5.983 7.865 -0.0635 0.2473 0.3212 + 1667TIP3 H227561 2.721 5.901 7.937 -0.2611 -1.2282 -1.5678 + 1668TIP3 OH227562 7.239 5.416 7.642 -0.6218 0.6102 -0.5055 + 1668TIP3 H127563 7.149 5.439 7.665 -0.8939 1.8828 -2.5566 + 1668TIP3 H227564 7.275 5.495 7.603 1.4582 0.1536 0.3350 + 1669TIP3 OH227565 4.688 6.808 9.361 0.0682 -0.1977 0.7603 + 1669TIP3 H127566 4.753 6.740 9.343 0.0772 0.1986 -0.9072 + 1669TIP3 H227567 4.739 6.880 9.400 0.3240 -0.5467 1.0706 + 1670TIP3 OH227568 2.083 6.548 9.792 -0.1300 0.5471 0.4989 + 1670TIP3 H127569 2.055 6.618 9.733 -1.5511 0.5792 1.1796 + 1670TIP3 H227570 2.002 6.513 9.828 0.5180 -1.6128 0.0177 + 1671TIP3 OH227571 1.453 5.827 8.417 -0.6404 -0.2445 -0.2195 + 1671TIP3 H127572 1.388 5.782 8.363 -0.3814 -1.1640 0.2152 + 1671TIP3 H227573 1.403 5.886 8.472 -0.9678 0.1972 -0.9699 + 1672TIP3 OH227574 3.366 1.478 9.464 0.2844 -0.0336 0.4616 + 1672TIP3 H127575 3.296 1.426 9.503 0.7088 -2.0074 -1.2166 + 1672TIP3 H227576 3.385 1.434 9.381 -0.1210 3.5043 -1.6925 + 1673TIP3 OH227577 2.116 2.636 7.303 0.1360 -0.8200 -0.0046 + 1673TIP3 H127578 2.111 2.548 7.339 1.0348 -1.1296 -0.5953 + 1673TIP3 H227579 2.088 2.627 7.211 -0.5068 -0.3449 0.1325 + 1674TIP3 OH227580 0.452 3.579 0.797 0.3031 0.1231 0.3161 + 1674TIP3 H127581 0.509 3.637 0.748 0.2432 0.7659 0.9847 + 1674TIP3 H227582 0.365 3.592 0.760 0.5054 -0.5327 -0.4119 + 1675TIP3 OH227583 5.357 6.603 1.219 -0.4760 -0.7665 -0.1426 + 1675TIP3 H127584 5.390 6.514 1.206 0.9630 -0.5964 1.9485 + 1675TIP3 H227585 5.436 6.658 1.225 -1.3125 0.5154 -0.3563 + 1676TIP3 OH227586 0.648 2.130 3.327 -0.0982 0.2428 0.1199 + 1676TIP3 H127587 0.554 2.118 3.336 0.0458 -1.5145 -0.3127 + 1676TIP3 H227588 0.681 2.135 3.417 -0.3176 -2.0472 0.3843 + 1677TIP3 OH227589 7.192 2.992 2.230 -0.4639 -0.3910 0.2630 + 1677TIP3 H127590 7.150 2.915 2.270 0.6205 -0.6356 0.9522 + 1677TIP3 H227591 7.224 3.043 2.304 0.6266 -0.3072 -0.2613 + 1678TIP3 OH227592 1.998 0.502 0.363 -0.5617 -0.0373 0.4330 + 1678TIP3 H127593 1.911 0.537 0.379 -0.0344 1.7319 -0.3751 + 1678TIP3 H227594 2.058 0.574 0.384 0.7996 -1.4418 1.7395 + 1679TIP3 OH227595 4.214 4.872 7.325 -0.2509 -0.6650 0.1274 + 1679TIP3 H127596 4.162 4.918 7.260 1.0341 0.0290 -0.4376 + 1679TIP3 H227597 4.181 4.782 7.323 -0.9585 -0.3955 -0.6887 + 1680TIP3 OH227598 1.336 0.322 8.939 -0.4383 0.0414 -0.5831 + 1680TIP3 H127599 1.393 0.390 8.902 1.5257 -1.6807 -0.8690 + 1680TIP3 H227600 1.337 0.339 9.034 -1.3504 1.3678 -0.7732 + 1681TIP3 OH227601 4.298 2.156 2.229 -0.0438 0.3433 0.0676 + 1681TIP3 H127602 4.237 2.181 2.159 1.3670 1.1497 -0.9250 + 1681TIP3 H227603 4.317 2.064 2.213 -0.8934 0.1128 0.3230 + 1682TIP3 OH227604 0.020 6.706 7.129 0.0681 0.5910 0.3770 + 1682TIP3 H127605 -0.056 6.747 7.087 -0.2745 -0.9636 -0.6004 + 1682TIP3 H227606 -0.013 6.676 7.214 0.1236 1.6165 0.7751 + 1683TIP3 OH227607 5.450 1.102 9.292 0.2638 -0.5209 -0.0718 + 1683TIP3 H127608 5.482 1.135 9.207 0.4516 -1.2883 -0.3070 + 1683TIP3 H227609 5.496 1.156 9.357 -0.1214 0.2906 -0.4549 + 1684TIP3 OH227610 2.085 2.999 0.624 -0.5831 0.0519 0.2581 + 1684TIP3 H127611 2.064 3.008 0.531 0.4082 0.8961 0.1087 + 1684TIP3 H227612 2.142 2.922 0.628 0.1777 0.5959 0.0282 + 1685TIP3 OH227613 1.226 5.398 7.062 0.0275 0.2215 -0.3698 + 1685TIP3 H127614 1.321 5.400 7.056 0.0750 0.3625 0.3423 + 1685TIP3 H227615 1.196 5.380 6.973 0.7533 -0.8437 -0.4149 + 1686TIP3 OH227616 7.077 0.193 9.689 0.2135 -0.0439 0.3887 + 1686TIP3 H127617 7.114 0.266 9.640 0.0212 0.2681 0.7004 + 1686TIP3 H227618 7.122 0.196 9.774 0.5692 -0.5988 0.2288 + 1687TIP3 OH227619 3.421 6.896 1.274 0.0230 -0.0966 0.2159 + 1687TIP3 H127620 3.334 6.929 1.293 0.7854 1.9593 0.3443 + 1687TIP3 H227621 3.411 6.846 1.192 -1.3552 -0.3756 0.5414 + 1688TIP3 OH227622 7.088 4.921 2.901 0.2133 -0.2812 0.3798 + 1688TIP3 H127623 7.117 4.858 2.967 0.1273 -0.2898 0.4090 + 1688TIP3 H227624 7.114 4.881 2.818 1.2428 0.2096 0.4581 + 1689TIP3 OH227625 3.563 5.388 6.644 0.3135 0.3311 -0.1914 + 1689TIP3 H127626 3.645 5.380 6.594 0.0377 1.1769 -0.7992 + 1689TIP3 H227627 3.512 5.311 6.619 -0.0118 0.9663 -1.6124 + 1690TIP3 OH227628 0.298 1.769 8.900 0.2877 0.0248 0.6998 + 1690TIP3 H127629 0.240 1.842 8.921 0.3028 0.3338 -0.2696 + 1690TIP3 H227630 0.386 1.805 8.908 0.2881 0.3045 -0.3539 + 1691TIP3 OH227631 2.992 7.288 7.113 -0.4029 0.0849 0.7527 + 1691TIP3 H127632 3.032 7.200 7.111 -1.3518 -0.5818 4.1570 + 1691TIP3 H227633 3.045 7.339 7.052 2.4235 -2.0008 1.2024 + 1692TIP3 OH227634 0.080 3.484 9.538 0.4908 0.0132 0.1505 + 1692TIP3 H127635 0.064 3.569 9.578 2.0642 0.2995 0.2496 + 1692TIP3 H227636 0.176 3.475 9.538 0.5940 -0.1483 -3.1041 + 1693TIP3 OH227637 0.162 1.355 7.292 -0.0197 0.0256 -0.1883 + 1693TIP3 H127638 0.211 1.432 7.262 -1.5292 1.2320 0.3153 + 1693TIP3 H227639 0.119 1.322 7.213 -2.4817 2.0824 0.1594 + 1694TIP3 OH227640 1.631 2.668 0.729 0.0680 -0.3523 0.2681 + 1694TIP3 H127641 1.715 2.714 0.736 0.6152 -1.5623 2.6548 + 1694TIP3 H227642 1.654 2.583 0.690 0.4099 -1.5777 2.9676 + 1695TIP3 OH227643 5.931 2.057 1.136 0.1588 0.1239 0.0992 + 1695TIP3 H127644 5.925 2.105 1.054 1.8182 1.2267 0.5695 + 1695TIP3 H227645 6.024 2.042 1.149 -0.1319 -0.8077 1.3491 + 1696TIP3 OH227646 2.212 4.648 7.855 0.2446 0.0363 -0.2744 + 1696TIP3 H127647 2.211 4.553 7.864 -0.2112 0.0224 -0.4173 + 1696TIP3 H227648 2.181 4.680 7.939 0.3474 0.0565 -0.2442 + 1697TIP3 OH227649 5.002 3.642 1.964 0.1466 -0.0771 0.2638 + 1697TIP3 H127650 5.097 3.654 1.959 0.2973 -0.6278 1.4309 + 1697TIP3 H227651 4.991 3.557 2.005 -0.8754 -0.5334 -0.9078 + 1698TIP3 OH227652 1.012 4.919 8.498 -0.5505 0.4438 -0.7752 + 1698TIP3 H127653 0.921 4.926 8.526 -0.3964 0.3824 -0.2362 + 1698TIP3 H227654 1.047 5.007 8.507 0.3047 -0.0594 2.1635 + 1699TIP3 OH227655 3.357 1.400 10.010 -0.2339 -0.2237 0.3976 + 1699TIP3 H127656 3.404 1.427 10.089 0.0355 1.0239 -0.1620 + 1699TIP3 H227657 3.384 1.463 9.944 -0.8190 -0.9695 -0.5794 + 1700TIP3 OH227658 2.472 6.326 1.342 -0.5338 0.3828 0.4047 + 1700TIP3 H127659 2.435 6.286 1.263 0.9685 -0.1663 -0.0635 + 1700TIP3 H227660 2.409 6.393 1.367 -0.5343 1.3276 -1.9007 + 1701TIP3 OH227661 1.991 4.416 0.804 0.0192 -0.2717 -0.0138 + 1701TIP3 H127662 1.987 4.445 0.713 0.1967 0.2973 0.1590 + 1701TIP3 H227663 1.900 4.420 0.835 -0.5366 -3.1503 -0.9774 + 1702TIP3 OH227664 3.480 2.081 9.497 -0.1018 -0.1915 -0.4124 + 1702TIP3 H127665 3.547 2.037 9.548 0.8231 0.2760 -1.1865 + 1702TIP3 H227666 3.527 2.117 9.421 -1.3602 -0.5662 -1.4074 + 1703TIP3 OH227667 1.599 0.644 0.982 0.1078 -0.0444 -0.3199 + 1703TIP3 H127668 1.627 0.704 1.051 0.2517 -1.2854 0.7465 + 1703TIP3 H227669 1.506 0.629 0.999 -0.6534 1.8767 -2.1837 + 1704TIP3 OH227670 4.447 2.421 1.044 -0.0584 -0.2502 -0.2228 + 1704TIP3 H127671 4.416 2.380 1.125 -0.0269 0.9210 0.3973 + 1704TIP3 H227672 4.529 2.463 1.068 -1.3616 2.4572 -0.1234 + 1705TIP3 OH227673 3.594 2.683 1.555 0.3033 0.5331 -0.2844 + 1705TIP3 H127674 3.551 2.601 1.529 1.6002 0.1700 -1.4458 + 1705TIP3 H227675 3.687 2.667 1.540 0.6110 2.1471 -0.3086 + 1706TIP3 OH227676 3.966 2.420 0.242 0.3516 0.6755 -0.1533 + 1706TIP3 H127677 4.015 2.499 0.267 1.3651 0.3501 -1.0143 + 1706TIP3 H227678 3.877 2.451 0.229 -0.1014 1.0111 2.9659 + 1707TIP3 OH227679 7.300 4.061 1.616 0.4364 -0.0038 0.4618 + 1707TIP3 H127680 7.252 3.978 1.620 1.2636 -0.5577 -0.7555 + 1707TIP3 H227681 7.360 4.057 1.691 1.1730 -0.9636 -0.1605 + 1708TIP3 OH227682 1.670 3.726 7.160 -0.0813 0.4891 -0.5050 + 1708TIP3 H127683 1.668 3.644 7.209 1.0985 1.1057 0.6344 + 1708TIP3 H227684 1.610 3.783 7.207 -1.8390 -0.0403 -1.9913 + 1709TIP3 OH227685 0.762 1.176 0.923 0.2734 -0.1074 0.0957 + 1709TIP3 H127686 0.705 1.138 0.990 -0.2418 1.5794 0.6709 + 1709TIP3 H227687 0.847 1.186 0.966 1.0856 -2.6508 -0.7716 + 1710TIP3 OH227688 4.506 3.083 0.786 -0.1695 -0.4717 0.3896 + 1710TIP3 H127689 4.522 2.991 0.807 0.2912 -0.3399 0.6218 + 1710TIP3 H227690 4.580 3.108 0.731 -0.0244 -0.1008 0.7519 + 1711TIP3 OH227691 0.729 0.648 2.008 0.4677 -0.3697 0.0429 + 1711TIP3 H127692 0.811 0.636 2.055 -0.2304 1.6575 1.9976 + 1711TIP3 H227693 0.670 0.582 2.044 1.0532 -1.4962 -1.0026 + 1712TIP3 OH227694 3.363 1.341 0.427 0.1997 0.1574 0.1310 + 1712TIP3 H127695 3.338 1.265 0.374 -1.9427 -0.0303 1.2882 + 1712TIP3 H227696 3.423 1.306 0.493 0.2974 -0.2517 -0.1726 + 1713TIP3 OH227697 4.752 5.540 7.694 0.2790 -0.3775 0.0757 + 1713TIP3 H127698 4.691 5.577 7.630 1.3321 0.3238 -0.5777 + 1713TIP3 H227699 4.791 5.616 7.737 0.7792 -0.7960 0.3791 + 1714TIP3 OH227700 3.348 5.798 2.536 -0.2607 0.0308 -0.6091 + 1714TIP3 H127701 3.336 5.719 2.484 0.9353 -1.3360 1.0703 + 1714TIP3 H227702 3.262 5.816 2.574 -0.7960 0.2127 -1.8884 + 1715TIP3 OH227703 5.587 0.289 7.547 -0.2158 0.0616 0.1543 + 1715TIP3 H127704 5.539 0.246 7.476 -0.4725 -1.9966 1.4827 + 1715TIP3 H227705 5.665 0.325 7.505 -1.2767 0.5895 -1.4733 + 1716TIP3 OH227706 2.299 1.950 7.827 -0.3052 0.4577 0.0556 + 1716TIP3 H127707 2.356 1.956 7.751 -0.7858 2.1225 -0.2157 + 1716TIP3 H227708 2.226 1.895 7.799 -0.1323 0.4912 -0.4685 + 1717TIP3 OH227709 0.620 5.391 9.908 0.2310 0.0525 0.2050 + 1717TIP3 H127710 0.708 5.354 9.920 0.4339 0.2975 -0.4635 + 1717TIP3 H227711 0.572 5.364 9.986 0.8725 -0.1699 0.5332 + 1718TIP3 OH227712 0.668 2.681 9.389 -0.3618 -0.5968 -0.1894 + 1718TIP3 H127713 0.626 2.760 9.424 0.8748 0.3933 -0.8589 + 1718TIP3 H227714 0.676 2.697 9.295 -0.2458 -1.5921 -0.3612 + 1719TIP3 OH227715 1.708 1.417 2.207 0.6800 0.2628 0.4487 + 1719TIP3 H127716 1.690 1.438 2.116 -1.2985 2.5738 1.2795 + 1719TIP3 H227717 1.715 1.502 2.251 1.9403 -0.7797 2.4194 + 1720TIP3 OH227718 5.210 6.549 0.977 0.1126 -0.0644 -0.7285 + 1720TIP3 H127719 5.191 6.638 0.948 -0.7716 -0.2046 -0.6023 + 1720TIP3 H227720 5.254 6.560 1.061 -0.6379 0.2446 -0.3675 + 1721TIP3 OH227721 1.586 5.394 1.220 -0.1004 -0.5434 0.5549 + 1721TIP3 H127722 1.567 5.398 1.314 -0.8250 -0.5449 0.4150 + 1721TIP3 H227723 1.524 5.454 1.180 2.4951 2.2192 0.3611 + 1722TIP3 OH227724 0.166 5.304 0.087 0.0448 -0.8112 0.0162 + 1722TIP3 H127725 0.120 5.337 0.164 0.3720 1.0895 -0.5334 + 1722TIP3 H227726 0.247 5.267 0.121 1.0552 1.6691 0.5046 + 1723TIP3 OH227727 5.696 0.830 8.005 0.4997 0.2034 0.3214 + 1723TIP3 H127728 5.705 0.906 7.948 -0.7230 -0.4158 -0.7470 + 1723TIP3 H227729 5.733 0.758 7.954 1.4038 0.0142 1.2161 + 1724TIP3 OH227730 2.156 6.705 8.021 -0.0035 -0.3858 0.3389 + 1724TIP3 H127731 2.098 6.777 8.050 0.0379 0.2305 -1.0367 + 1724TIP3 H227732 2.097 6.630 8.010 -0.7244 0.3907 -1.6364 + 1725TIP3 OH227733 4.524 0.960 0.963 -0.5743 -0.8121 0.0189 + 1725TIP3 H127734 4.437 1.000 0.958 -0.8970 -1.6059 -1.1180 + 1725TIP3 H227735 4.507 0.869 0.987 0.0141 -0.7547 0.6685 + 1726TIP3 OH227736 3.702 2.379 7.439 0.0839 -0.2101 0.0983 + 1726TIP3 H127737 3.657 2.459 7.466 -2.1913 -1.3374 -0.1166 + 1726TIP3 H227738 3.690 2.319 7.513 1.0339 -0.6336 -0.0773 + 1727TIP3 OH227739 2.583 5.130 9.876 0.4060 -0.3671 -0.0423 + 1727TIP3 H127740 2.650 5.096 9.816 -0.5618 0.6594 -1.7896 + 1727TIP3 H227741 2.562 5.056 9.932 1.0849 -1.5007 -1.2195 + 1728TIP3 OH227742 1.999 3.496 9.035 -0.4047 0.8437 -0.4280 + 1728TIP3 H127743 1.989 3.543 8.952 2.1605 1.3049 -0.5404 + 1728TIP3 H227744 1.998 3.565 9.101 2.3221 1.0569 -0.5126 + 1729TIP3 OH227745 7.242 5.183 7.838 0.0113 0.5248 -0.3639 + 1729TIP3 H127746 7.232 5.240 7.914 0.8363 -0.8588 0.8529 + 1729TIP3 H227747 7.153 5.162 7.811 -0.2986 2.0973 -0.6370 + 1730TIP3 OH227748 6.942 4.269 2.837 0.9638 0.2617 0.3626 + 1730TIP3 H127749 6.863 4.264 2.890 0.8131 -0.3714 0.0823 + 1730TIP3 H227750 7.005 4.316 2.892 0.6429 0.0758 0.8886 + 1731TIP3 OH227751 3.092 1.779 7.047 0.1749 -0.2452 0.0842 + 1731TIP3 H127752 3.141 1.745 7.121 -1.4504 0.4505 1.5514 + 1731TIP3 H227753 3.004 1.795 7.081 0.2094 3.2179 -1.0644 + 1732TIP3 OH227754 4.894 6.697 9.000 -0.5574 0.2127 -0.2068 + 1732TIP3 H127755 4.899 6.702 8.905 -0.8702 0.2818 -0.2210 + 1732TIP3 H227756 4.985 6.705 9.029 -0.4318 -0.0814 -0.5106 + 1733TIP3 OH227757 4.230 2.069 8.921 -0.2866 -0.3124 0.4268 + 1733TIP3 H127758 4.273 2.042 9.001 -1.0389 1.0262 1.3360 + 1733TIP3 H227759 4.140 2.091 8.948 -0.3060 1.0271 -0.5791 + 1734TIP3 OH227760 5.496 4.030 1.944 0.0227 -0.4523 0.1904 + 1734TIP3 H127761 5.526 4.120 1.962 2.8120 -1.1159 -0.5322 + 1734TIP3 H227762 5.405 4.028 1.973 0.5736 1.9212 2.4711 + 1735TIP3 OH227763 3.255 0.381 2.221 -0.2521 0.9680 0.2593 + 1735TIP3 H127764 3.232 0.289 2.239 1.3348 0.5028 0.0837 + 1735TIP3 H227765 3.192 0.432 2.272 -0.5474 -0.2356 1.1449 + 1736TIP3 OH227766 2.838 2.598 1.531 -0.2996 -0.0327 -0.4294 + 1736TIP3 H127767 2.903 2.664 1.554 -2.7600 1.8051 1.6832 + 1736TIP3 H227768 2.879 2.515 1.556 1.9000 0.8259 -0.9002 + 1737TIP3 OH227769 0.383 6.264 2.114 0.0279 -0.3903 -0.6649 + 1737TIP3 H127770 0.317 6.227 2.055 0.2124 -1.6126 -0.1388 + 1737TIP3 H227771 0.351 6.244 2.202 -0.1035 1.1635 -0.3355 + 1738TIP3 OH227772 3.816 4.664 8.552 -0.3789 0.0299 -0.2125 + 1738TIP3 H127773 3.772 4.637 8.633 -0.3838 3.4933 1.0876 + 1738TIP3 H227774 3.747 4.664 8.486 -0.7243 -1.2830 0.1168 + 1739TIP3 OH227775 0.653 6.795 6.763 -0.0333 -0.0315 -1.0506 + 1739TIP3 H127776 0.688 6.715 6.802 2.0815 0.2917 -2.1409 + 1739TIP3 H227777 0.608 6.766 6.684 0.6918 -0.1663 -1.4198 + 1740TIP3 OH227778 3.922 1.701 6.985 -0.2966 -0.3459 0.5210 + 1740TIP3 H127779 3.842 1.704 6.933 1.2620 1.0016 -2.0012 + 1740TIP3 H227780 3.922 1.783 7.035 -0.7296 -0.5832 0.9086 + 1741TIP3 OH227781 4.396 1.193 0.899 -0.0466 0.1350 -0.3240 + 1741TIP3 H127782 4.465 1.189 0.964 -0.1858 -0.6035 -0.2209 + 1741TIP3 H227783 4.315 1.192 0.950 -0.1509 -0.0316 -0.4928 + 1742TIP3 OH227784 4.048 2.155 2.683 0.0718 -0.1896 -0.2847 + 1742TIP3 H127785 4.099 2.112 2.615 -0.4289 1.0294 -1.4985 + 1742TIP3 H227786 4.058 2.100 2.760 1.1648 -1.2916 -1.1763 + 1743TIP3 OH227787 0.410 5.348 1.472 -0.0112 0.0793 -0.0693 + 1743TIP3 H127788 0.502 5.366 1.453 0.6317 -2.2988 0.4413 + 1743TIP3 H227789 0.412 5.276 1.534 -2.2156 -1.5597 -1.7204 + 1744TIP3 OH227790 1.864 4.987 1.715 0.0399 -0.0081 -0.0676 + 1744TIP3 H127791 1.894 5.024 1.631 2.9631 0.0524 0.8649 + 1744TIP3 H227792 1.918 4.909 1.727 -0.2038 0.0681 1.8161 + 1745TIP3 OH227793 6.392 2.327 9.129 0.6063 -0.1193 1.0294 + 1745TIP3 H127794 6.378 2.246 9.178 0.6850 -1.7262 -1.4461 + 1745TIP3 H227795 6.463 2.307 9.068 -0.4113 1.2768 -0.7207 + 1746TIP3 OH227796 4.341 2.304 7.302 -0.2867 0.6482 0.7932 + 1746TIP3 H127797 4.346 2.382 7.246 0.2843 0.0894 0.0237 + 1746TIP3 H227798 4.395 2.239 7.255 -3.2185 -1.2247 -0.2389 + 1747TIP3 OH227799 4.259 2.414 2.416 0.1219 0.7516 0.3687 + 1747TIP3 H127800 4.220 2.454 2.494 -1.3099 -0.5981 0.4020 + 1747TIP3 H227801 4.187 2.368 2.374 1.0023 0.9350 -1.4520 + 1748TIP3 OH227802 2.585 0.359 0.769 0.0017 -0.5338 0.0977 + 1748TIP3 H127803 2.596 0.352 0.863 -2.4348 0.9502 0.5797 + 1748TIP3 H227804 2.627 0.442 0.745 -0.5101 -0.2698 0.1055 + 1749TIP3 OH227805 6.657 5.342 9.875 0.5647 0.2683 0.0818 + 1749TIP3 H127806 6.702 5.301 9.802 -2.1782 -1.6061 -0.6954 + 1749TIP3 H227807 6.644 5.433 9.847 0.6533 -0.1028 -1.2327 + 1750TIP3 OH227808 4.877 6.604 9.327 0.2488 -0.0123 -0.4494 + 1750TIP3 H127809 4.934 6.674 9.296 0.8968 -0.1851 0.3053 + 1750TIP3 H227810 4.937 6.542 9.370 -0.6894 0.7618 2.1263 + 1751TIP3 OH227811 4.529 6.317 0.433 0.5749 -0.0400 0.0117 + 1751TIP3 H127812 4.588 6.284 0.501 -0.7138 0.6462 1.5330 + 1751TIP3 H227813 4.495 6.239 0.389 2.7945 -0.4506 -1.1399 + 1752TIP3 OH227814 1.408 3.947 1.317 -0.7278 0.2147 -0.2206 + 1752TIP3 H127815 1.413 3.943 1.412 0.1906 -1.4739 -0.2988 + 1752TIP3 H227816 1.315 3.944 1.297 -0.8902 -0.6331 0.6042 + 1753TIP3 OH227817 2.803 4.335 1.156 -0.4813 0.7879 0.4655 + 1753TIP3 H127818 2.709 4.346 1.145 -0.4384 1.1364 0.4488 + 1753TIP3 H227819 2.812 4.252 1.203 -0.7386 0.1141 -0.6375 + 1754TIP3 OH227820 1.492 1.685 8.831 0.2197 0.6155 0.0594 + 1754TIP3 H127821 1.560 1.663 8.768 -0.4695 0.9848 -0.8369 + 1754TIP3 H227822 1.531 1.667 8.916 -0.1147 -3.6772 -0.5022 + 1755TIP3 OH227823 5.947 1.976 7.439 0.2628 0.4072 0.0992 + 1755TIP3 H127824 5.942 1.960 7.345 -0.0536 2.0455 -0.2001 + 1755TIP3 H227825 6.028 1.934 7.466 0.9542 0.8944 -1.1351 + 1756TIP3 OH227826 0.986 6.611 7.710 0.3854 0.1364 -0.7772 + 1756TIP3 H127827 0.983 6.648 7.622 1.0292 -0.2233 -0.9651 + 1756TIP3 H227828 1.009 6.519 7.695 -1.8110 -0.5241 -0.3670 + 1757TIP3 OH227829 7.100 6.118 2.838 0.0966 -0.2912 0.1103 + 1757TIP3 H127830 7.013 6.117 2.878 0.2790 0.2745 0.5402 + 1757TIP3 H227831 7.086 6.085 2.749 -0.3016 -1.6323 0.6409 + 1758TIP3 OH227832 6.222 0.853 3.417 0.5577 -0.1891 0.0599 + 1758TIP3 H127833 6.207 0.851 3.512 -1.5726 -0.0295 -0.2078 + 1758TIP3 H227834 6.294 0.914 3.405 0.7608 -0.1013 1.5783 + 1759TIP3 OH227835 1.842 3.003 1.654 0.4720 0.1406 1.0424 + 1759TIP3 H127836 1.891 2.996 1.736 1.2273 1.3325 0.7262 + 1759TIP3 H227837 1.876 3.083 1.613 0.5413 -0.7443 -0.7086 + 1760TIP3 OH227838 5.319 4.354 2.352 0.4362 0.2069 0.2618 + 1760TIP3 H127839 5.290 4.263 2.362 -0.5991 0.4555 -0.4139 + 1760TIP3 H227840 5.240 4.406 2.363 0.6882 0.9212 -1.1844 + 1761TIP3 OH227841 1.995 3.720 9.203 -0.1333 0.5431 -0.0537 + 1761TIP3 H127842 1.960 3.809 9.208 0.1796 0.6861 -0.3936 + 1761TIP3 H227843 2.089 3.731 9.215 -0.1781 0.1794 0.6521 + 1762TIP3 OH227844 3.849 1.895 2.388 0.2264 0.0952 0.3640 + 1762TIP3 H127845 3.818 1.807 2.365 0.3628 0.0515 0.3465 + 1762TIP3 H227846 3.778 1.932 2.439 0.3552 -0.1987 0.7647 + 1763TIP3 OH227847 2.757 3.601 1.218 -0.1341 -0.3796 -0.2408 + 1763TIP3 H127848 2.753 3.577 1.126 -1.5191 -0.8663 -0.0729 + 1763TIP3 H227849 2.717 3.688 1.222 -2.4035 -1.3830 0.2035 + 1764TIP3 OH227850 6.865 5.853 9.875 -0.1858 0.1827 0.1428 + 1764TIP3 H127851 6.843 5.796 9.948 1.1200 0.7880 1.0340 + 1764TIP3 H227852 6.896 5.793 9.806 1.3714 -0.2132 1.1381 + 1765TIP3 OH227853 6.445 0.562 1.164 0.2340 0.5655 0.5243 + 1765TIP3 H127854 6.382 0.619 1.208 -0.9250 -0.3675 0.1351 + 1765TIP3 H227855 6.481 0.508 1.233 -0.2450 0.3336 0.5971 + 1766TIP3 OH227856 6.790 0.327 7.031 0.1621 -0.5497 -0.0808 + 1766TIP3 H127857 6.757 0.385 6.963 2.5231 0.3947 -0.5181 + 1766TIP3 H227858 6.749 0.242 7.012 -0.7578 0.1645 -1.4585 + 1767TIP3 OH227859 1.310 2.828 3.170 0.1682 -0.2909 0.0318 + 1767TIP3 H127860 1.389 2.878 3.191 -0.0997 -0.0031 0.3656 + 1767TIP3 H227861 1.296 2.773 3.247 0.2595 -0.6285 -0.1883 + 1768TIP3 OH227862 2.397 1.020 7.636 -0.0509 0.2825 -0.0475 + 1768TIP3 H127863 2.402 0.940 7.688 -0.6645 0.4265 0.2322 + 1768TIP3 H227864 2.415 0.991 7.546 0.3942 -0.0575 0.1454 + 1769TIP3 OH227865 1.163 2.180 8.557 0.2007 -0.3040 -0.5963 + 1769TIP3 H127866 1.175 2.257 8.503 0.0799 0.3798 0.3290 + 1769TIP3 H227867 1.078 2.193 8.600 0.5602 -0.5349 0.2122 + 1770TIP3 OH227868 4.940 2.956 0.183 -0.1147 0.0638 0.6928 + 1770TIP3 H127869 4.904 3.028 0.235 0.1578 1.3545 -0.8377 + 1770TIP3 H227870 5.034 2.968 0.186 -0.0661 -0.2205 0.3871 + 1771TIP3 OH227871 2.928 4.298 8.564 0.5913 -0.6894 -0.0613 + 1771TIP3 H127872 3.002 4.238 8.564 0.0962 -1.3627 -1.5846 + 1771TIP3 H227873 2.924 4.331 8.474 -0.9758 -0.7261 -0.0383 + 1772TIP3 OH227874 0.943 3.914 2.829 -0.2566 -0.0866 0.1958 + 1772TIP3 H127875 0.975 3.853 2.896 0.9034 -2.0279 -1.9939 + 1772TIP3 H227876 1.021 3.960 2.799 -1.1128 2.6317 1.8079 + 1773TIP3 OH227877 2.208 7.192 0.467 0.0768 0.2777 -0.7212 + 1773TIP3 H127878 2.202 7.129 0.395 -1.0787 1.4878 -1.7479 + 1773TIP3 H227879 2.121 7.192 0.506 0.4263 0.3370 0.0589 + 1774TIP3 OH227880 0.977 1.230 8.763 0.4734 -0.0985 -0.2131 + 1774TIP3 H127881 0.929 1.169 8.820 -0.9575 -0.5523 -1.8028 + 1774TIP3 H227882 0.911 1.262 8.701 1.9354 0.3772 -1.6089 + 1775TIP3 OH227883 3.057 5.536 7.133 -0.5393 -0.0405 -0.4290 + 1775TIP3 H127884 2.969 5.568 7.149 -0.5303 -0.5237 0.6659 + 1775TIP3 H227885 3.090 5.591 7.062 -1.7553 0.0622 -0.9325 + 1776TIP3 OH227886 0.671 5.901 9.498 -0.7522 -0.0118 0.4562 + 1776TIP3 H127887 0.587 5.914 9.544 -1.3214 -1.7191 -0.0146 + 1776TIP3 H227888 0.737 5.924 9.563 -1.5638 -1.0178 1.6891 + 1777TIP3 OH227889 5.784 4.064 9.252 -0.5089 0.2656 0.0488 + 1777TIP3 H127890 5.738 4.143 9.278 -1.9823 0.0480 -1.7121 + 1777TIP3 H227891 5.862 4.095 9.205 -1.3320 0.7091 -1.0581 + 1778TIP3 OH227892 5.818 1.762 9.409 -0.0469 -0.0531 0.2488 + 1778TIP3 H127893 5.844 1.677 9.374 -0.5337 -0.0582 -0.1107 + 1778TIP3 H227894 5.800 1.815 9.332 1.3730 0.7502 0.4378 + 1779TIP3 OH227895 5.801 5.578 3.581 0.2841 0.0406 -0.2096 + 1779TIP3 H127896 5.810 5.673 3.576 -0.1644 0.0890 -0.0899 + 1779TIP3 H227897 5.716 5.559 3.542 -0.0528 -0.2168 0.6120 + 1780TIP3 OH227898 6.779 5.715 9.011 0.4152 -0.0416 -0.2703 + 1780TIP3 H127899 6.763 5.803 8.977 0.5052 0.6287 1.3249 + 1780TIP3 H227900 6.700 5.666 8.989 -0.1166 0.7549 -0.1961 + 1781TIP3 OH227901 1.605 3.302 2.158 0.3386 0.2490 0.9653 + 1781TIP3 H127902 1.628 3.211 2.173 -0.5294 -1.0193 -3.7932 + 1781TIP3 H227903 1.510 3.304 2.162 0.1967 0.2945 -1.1950 + 1782TIP3 OH227904 2.499 4.061 2.697 -0.3654 -0.2464 0.2030 + 1782TIP3 H127905 2.490 4.156 2.690 -2.6016 -0.3435 0.8880 + 1782TIP3 H227906 2.550 4.036 2.620 -0.1941 1.4460 -0.2772 + 1783TIP3 OH227907 5.239 5.818 2.620 -0.0672 0.0958 0.1299 + 1783TIP3 H127908 5.272 5.905 2.642 1.8570 -0.6821 0.5384 + 1783TIP3 H227909 5.181 5.795 2.693 -1.3222 1.3447 -0.4147 + 1784TIP3 OH227910 0.259 4.121 2.306 0.9551 -0.1817 -0.2280 + 1784TIP3 H127911 0.287 4.120 2.214 -1.2065 1.6018 -0.9823 + 1784TIP3 H227912 0.279 4.209 2.336 -1.2677 0.3064 -0.0177 + 1785TIP3 OH227913 0.120 6.334 1.656 -0.2020 0.4532 0.4159 + 1785TIP3 H127914 0.189 6.385 1.614 -0.1352 0.8743 1.0312 + 1785TIP3 H227915 0.039 6.372 1.623 -0.1519 0.1935 -0.0251 + 1786TIP3 OH227916 6.637 4.471 2.178 -0.2203 -0.3073 -0.2145 + 1786TIP3 H127917 6.674 4.488 2.265 1.0753 0.3632 -0.8688 + 1786TIP3 H227918 6.594 4.553 2.154 -0.3890 -0.4185 -0.2890 + 1787TIP3 OH227919 3.628 4.658 10.080 -0.0035 -0.0159 -0.4777 + 1787TIP3 H127920 3.545 4.625 10.046 0.3434 -1.2045 -0.2325 + 1787TIP3 H227921 3.694 4.609 10.031 0.5136 -0.6780 0.8449 + 1788TIP3 OH227922 6.180 0.655 0.604 0.0689 -0.4605 -0.4826 + 1788TIP3 H127923 6.198 0.747 0.587 1.1774 -0.4889 0.3824 + 1788TIP3 H227924 6.094 0.655 0.648 0.0076 0.1402 -0.5930 + 1789TIP3 OH227925 6.413 2.656 0.100 -0.0399 0.6928 -0.2121 + 1789TIP3 H127926 6.357 2.730 0.122 0.8069 0.8783 1.5831 + 1789TIP3 H227927 6.473 2.690 0.033 1.0154 2.0261 1.3090 + 1790TIP3 OH227928 2.376 3.358 7.954 0.2475 0.6570 -0.3715 + 1790TIP3 H127929 2.347 3.450 7.949 0.5972 0.8546 0.9485 + 1790TIP3 H227930 2.469 3.362 7.933 0.2221 0.5685 -0.5033 + 1791TIP3 OH227931 1.307 0.702 1.044 0.0683 0.3634 0.4659 + 1791TIP3 H127932 1.241 0.632 1.041 -0.4324 0.8063 0.8711 + 1791TIP3 H227933 1.256 0.781 1.062 0.7702 0.6301 1.3451 + 1792TIP3 OH227934 5.183 4.277 1.890 -0.5308 -0.7045 0.6123 + 1792TIP3 H127935 5.142 4.293 1.975 0.1447 0.1267 0.8059 + 1792TIP3 H227936 5.116 4.300 1.826 -0.4785 0.3695 0.9245 + 1793TIP3 OH227937 0.677 0.749 2.510 0.2153 0.5917 -0.3458 + 1793TIP3 H127938 0.751 0.784 2.460 -0.1045 1.2217 -0.3901 + 1793TIP3 H227939 0.625 0.826 2.533 0.4654 0.3442 1.1563 + 1794TIP3 OH227940 1.546 6.404 1.076 0.0076 0.0112 -0.2337 + 1794TIP3 H127941 1.626 6.366 1.112 0.2366 0.3530 -0.3785 + 1794TIP3 H227942 1.570 6.430 0.987 -0.1310 0.5559 -0.1119 + 1795TIP3 OH227943 3.376 0.194 1.414 0.0803 -0.1431 -0.3284 + 1795TIP3 H127944 3.425 0.275 1.434 0.6601 -0.5471 -0.0878 + 1795TIP3 H227945 3.416 0.128 1.469 -0.5482 -0.5534 -0.3631 + 1796TIP3 OH227946 0.115 1.074 8.381 0.2937 0.6347 -0.2620 + 1796TIP3 H127947 0.122 1.163 8.414 0.0665 0.5237 0.0982 + 1796TIP3 H227948 0.205 1.044 8.374 0.3368 0.3561 1.1376 + 1797TIP3 OH227949 3.368 2.457 9.827 0.9306 0.0748 -0.0818 + 1797TIP3 H127950 3.450 2.505 9.815 -0.4746 2.0147 -3.5477 + 1797TIP3 H227951 3.357 2.408 9.746 -0.2074 -2.1204 1.3144 + 1798TIP3 OH227952 7.061 0.025 3.270 -0.0714 -0.6198 -0.0647 + 1798TIP3 H127953 7.136 0.036 3.328 1.1674 -2.0332 -1.3311 + 1798TIP3 H227954 7.099 -0.001 3.186 -1.8961 0.0214 -1.1473 + 1799TIP3 OH227955 3.189 1.514 0.231 0.0123 -0.5795 -0.3325 + 1799TIP3 H127956 3.271 1.468 0.216 -0.4399 -1.3945 -0.3233 + 1799TIP3 H227957 3.122 1.456 0.197 -0.7431 -0.8640 1.5143 + 1800TIP3 OH227958 5.336 4.265 9.876 0.1791 -0.6124 -0.4127 + 1800TIP3 H127959 5.284 4.203 9.826 0.3249 -0.3853 -0.8455 + 1800TIP3 H227960 5.272 4.314 9.928 -0.2148 0.7669 -2.1336 + 1801TIP3 OH227961 5.473 6.734 0.563 0.4130 -0.4822 0.6798 + 1801TIP3 H127962 5.568 6.738 0.573 0.2761 1.7538 1.7764 + 1801TIP3 H227963 5.439 6.783 0.638 -1.4829 0.7238 -0.8676 + 1802TIP3 OH227964 6.638 6.135 3.145 0.0150 0.0692 -0.0747 + 1802TIP3 H127965 6.667 6.110 3.233 0.2539 -0.0448 -0.1846 + 1802TIP3 H227966 6.560 6.189 3.160 -1.5310 -2.0754 0.1198 + 1803TIP3 OH227967 4.664 1.690 1.823 0.0128 -0.0358 -0.4360 + 1803TIP3 H127968 4.659 1.616 1.763 0.4396 0.0944 -0.6405 + 1803TIP3 H227969 4.591 1.747 1.799 -1.3491 -1.1701 0.8036 + 1804TIP3 OH227970 1.215 5.940 1.158 -0.0406 -0.0281 0.2185 + 1804TIP3 H127971 1.173 5.856 1.177 -0.3643 -0.1340 -0.8873 + 1804TIP3 H227972 1.305 5.917 1.137 -0.4802 -0.3027 -1.5384 + 1805TIP3 OH227973 1.689 6.938 1.503 0.0920 -0.3202 0.3006 + 1805TIP3 H127974 1.623 7.005 1.521 0.5343 0.1700 0.1486 + 1805TIP3 H227975 1.686 6.880 1.579 0.3247 0.3922 0.8643 + 1806TIP3 OH227976 7.434 1.150 9.934 0.1508 0.2524 -0.1565 + 1806TIP3 H127977 7.506 1.100 9.894 0.5821 1.0883 -0.4500 + 1806TIP3 H227978 7.358 1.092 9.925 0.5177 -0.1306 -1.0029 + 1807TIP3 OH227979 3.405 7.263 8.109 0.6825 -0.3285 -0.8542 + 1807TIP3 H127980 3.482 7.227 8.152 -0.0812 0.7226 1.5905 + 1807TIP3 H227981 3.426 7.354 8.093 -0.4064 0.3314 1.0454 + 1808TIP3 OH227982 0.774 0.428 7.701 0.0446 0.1607 0.2633 + 1808TIP3 H127983 0.823 0.356 7.662 0.0883 0.1877 0.2679 + 1808TIP3 H227984 0.746 0.481 7.626 -0.0545 0.0970 0.2542 + 1809TIP3 OH227985 3.952 7.396 0.309 -0.5471 0.4818 -0.0398 + 1809TIP3 H127986 3.973 7.435 0.394 -0.5973 1.7127 -0.5720 + 1809TIP3 H227987 3.989 7.457 0.245 -0.5887 -0.3836 -0.9056 + 1810TIP3 OH227988 5.723 7.041 7.938 0.0644 0.0870 0.4225 + 1810TIP3 H127989 5.675 7.094 8.002 -0.3616 -0.1863 0.3297 + 1810TIP3 H227990 5.662 7.029 7.865 0.1224 -0.6156 0.4835 + 1811TIP3 OH227991 2.195 4.380 7.146 0.0742 -0.2826 0.8238 + 1811TIP3 H127992 2.217 4.462 7.102 -0.0510 0.0640 1.3986 + 1811TIP3 H227993 2.107 4.394 7.180 1.0999 0.4886 3.4972 + 1812TIP3 OH227994 2.824 6.215 8.515 0.0366 0.1927 0.5263 + 1812TIP3 H127995 2.736 6.177 8.521 0.2656 -0.3489 0.5421 + 1812TIP3 H227996 2.829 6.250 8.426 0.5786 -1.7663 -0.2574 + 1813TIP3 OH227997 1.049 6.861 7.837 0.2664 0.0366 0.1766 + 1813TIP3 H127998 1.043 6.771 7.806 -0.1636 -0.1333 0.7419 + 1813TIP3 H227999 0.960 6.895 7.830 0.2707 0.1648 0.7087 + 1814TIP3 OH228000 2.874 6.295 8.264 0.2876 0.4815 -0.0940 + 1814TIP3 H128001 2.830 6.313 8.181 3.7659 1.3698 -1.9462 + 1814TIP3 H228002 2.966 6.311 8.246 1.6146 -2.2560 3.1503 + 1815TIP3 OH228003 2.657 0.582 8.364 0.0368 -0.0692 -0.4224 + 1815TIP3 H128004 2.675 0.653 8.302 -1.6531 1.2320 0.5143 + 1815TIP3 H228005 2.599 0.523 8.315 0.5631 -0.2707 -0.8256 + 1816TIP3 OH228006 1.043 7.165 0.439 -0.0979 0.0004 -0.0476 + 1816TIP3 H128007 1.114 7.109 0.472 -0.3288 -2.0279 -2.6092 + 1816TIP3 H228008 1.075 7.254 0.452 2.9360 -0.8218 -0.9809 + 1817TIP3 OH228009 2.518 5.550 7.836 0.4983 -0.4588 0.5854 + 1817TIP3 H128010 2.450 5.609 7.868 0.6895 -0.1467 0.4270 + 1817TIP3 H228011 2.487 5.523 7.749 1.2389 0.8251 -0.1178 + 1818TIP3 OH228012 1.734 2.183 1.199 -0.1656 0.3634 0.3824 + 1818TIP3 H128013 1.664 2.177 1.133 1.0995 0.2751 -1.0018 + 1818TIP3 H228014 1.708 2.256 1.254 -2.2326 -0.7328 1.0011 + 1819TIP3 OH228015 2.613 0.867 9.859 -0.1779 -0.8919 -0.0859 + 1819TIP3 H128016 2.590 0.802 9.926 -3.2936 0.6312 0.5097 + 1819TIP3 H228017 2.571 0.834 9.779 -1.1635 -0.0339 0.0566 + 1820TIP3 OH228018 4.690 2.785 1.242 -0.4920 0.1825 -0.4826 + 1820TIP3 H128019 4.627 2.732 1.195 -1.1614 1.2394 -0.8195 + 1820TIP3 H228020 4.637 2.838 1.302 -0.2446 2.7745 -2.3870 + 1821TIP3 OH228021 5.301 3.207 8.607 -0.1132 0.1567 -0.0573 + 1821TIP3 H128022 5.309 3.269 8.534 -0.0573 0.4336 0.1828 + 1821TIP3 H228023 5.390 3.181 8.626 0.0880 1.6685 1.2621 + 1822TIP3 OH228024 2.136 0.391 1.091 0.6463 0.2598 -0.0079 + 1822TIP3 H128025 2.133 0.474 1.138 0.1368 -0.2509 0.8729 + 1822TIP3 H228026 2.051 0.385 1.047 0.7910 0.3308 -0.3019 + 1823TIP3 OH228027 5.959 5.313 9.167 -0.3288 -1.0374 0.4445 + 1823TIP3 H128028 5.878 5.297 9.119 0.4850 -1.6656 -0.7451 + 1823TIP3 H228029 5.957 5.248 9.238 -0.7974 -1.1345 0.3490 + 1824TIP3 OH228030 0.816 1.529 9.718 -0.1304 -0.0628 -0.2653 + 1824TIP3 H128031 0.904 1.515 9.684 0.2065 1.5741 -0.1726 + 1824TIP3 H228032 0.807 1.625 9.723 -1.1952 -0.2060 1.5417 + 1825TIP3 OH228033 5.202 2.802 9.952 0.8442 0.4825 0.0799 + 1825TIP3 H128034 5.271 2.742 9.924 1.2125 0.2607 1.3879 + 1825TIP3 H228035 5.210 2.877 9.893 -0.2152 -1.0788 -2.2141 + 1826TIP3 OH228036 7.386 4.800 2.930 -0.1523 -0.4674 0.2925 + 1826TIP3 H128037 7.304 4.757 2.952 0.3208 -0.0526 3.3034 + 1826TIP3 H228038 7.366 4.894 2.936 0.1357 -0.3118 -0.8424 + 1827TIP3 OH228039 3.381 6.068 8.700 0.0881 -0.3398 -0.0121 + 1827TIP3 H128040 3.319 6.134 8.731 0.7894 0.6489 -0.6317 + 1827TIP3 H228041 3.349 5.986 8.735 -0.2485 0.4647 1.6528 + 1828TIP3 OH228042 5.394 2.958 9.763 -0.3234 0.3640 -0.1172 + 1828TIP3 H128043 5.410 2.872 9.724 0.5325 -0.7317 2.3825 + 1828TIP3 H228044 5.453 3.017 9.716 0.3911 -0.7842 -0.7094 + 1829TIP3 OH228045 2.142 1.919 0.580 0.0905 0.1623 0.1366 + 1829TIP3 H128046 2.230 1.933 0.546 -0.2973 1.5209 -0.3743 + 1829TIP3 H228047 2.106 1.850 0.524 1.2228 -1.3105 1.1443 + 1830TIP3 OH228048 5.043 0.341 0.504 -0.9470 -0.0643 -0.0718 + 1830TIP3 H128049 4.954 0.361 0.474 -0.3078 -0.0730 -2.1101 + 1830TIP3 H228050 5.031 0.269 0.567 -2.2816 -1.3440 -1.6853 + 1831TIP3 OH228051 6.575 6.882 1.809 0.0037 -0.3708 -0.2225 + 1831TIP3 H128052 6.543 6.972 1.817 -0.0998 -0.4288 0.0290 + 1831TIP3 H228053 6.668 6.892 1.786 -0.2286 -0.2063 -1.1205 + 1832TIP3 OH228054 1.309 4.240 8.233 0.1904 -0.2133 -0.1887 + 1832TIP3 H128055 1.216 4.261 8.232 -0.0433 -0.9367 -2.9855 + 1832TIP3 H228056 1.312 4.144 8.232 1.0485 -0.2502 1.5595 + 1833TIP3 OH228057 3.979 6.402 7.823 0.2750 0.0527 -0.3012 + 1833TIP3 H128058 4.013 6.475 7.771 2.5588 -1.0205 -0.4510 + 1833TIP3 H228059 4.021 6.413 7.909 1.6843 -1.6994 -0.6953 + 1834TIP3 OH228060 0.193 3.188 1.932 -0.6331 0.2824 -0.3096 + 1834TIP3 H128061 0.103 3.157 1.920 -0.2870 -0.9627 0.2715 + 1834TIP3 H228062 0.183 3.271 1.979 -1.4480 -0.2433 0.4781 + 1835TIP3 OH228063 0.010 5.547 7.776 0.9100 0.6312 0.1869 + 1835TIP3 H128064 0.078 5.502 7.826 -1.0344 -1.5548 1.0217 + 1835TIP3 H228065 -0.005 5.629 7.824 1.7720 0.3829 0.9182 + 1836TIP3 OH228066 5.755 4.721 0.779 0.7009 -0.1452 -0.2980 + 1836TIP3 H128067 5.751 4.625 0.786 0.6896 -0.1466 -0.3222 + 1836TIP3 H228068 5.832 4.745 0.831 1.2956 -0.2510 -1.1077 + 1837TIP3 OH228069 0.467 7.414 8.099 0.0413 0.8862 -0.2845 + 1837TIP3 H128070 0.444 7.481 8.164 -1.3135 -0.3277 0.5566 + 1837TIP3 H228071 0.419 7.440 8.020 0.8250 1.7772 -0.4782 + 1838TIP3 OH228072 1.424 5.550 10.012 0.1680 0.3584 0.4590 + 1838TIP3 H128073 1.458 5.530 10.099 -0.6453 2.8295 1.4245 + 1838TIP3 H228074 1.477 5.496 9.953 1.0926 -0.9971 2.4048 + 1839TIP3 OH228075 6.233 7.381 7.553 0.3177 0.4350 0.6085 + 1839TIP3 H128076 6.286 7.453 7.517 1.3792 -0.2954 0.6495 + 1839TIP3 H228077 6.169 7.362 7.484 0.2899 1.1352 0.4272 + 1840TIP3 OH228078 6.637 6.860 9.186 0.0620 0.0961 -0.3669 + 1840TIP3 H128079 6.658 6.930 9.248 -0.8045 0.1252 -0.0838 + 1840TIP3 H228080 6.659 6.896 9.100 0.5855 0.3305 -0.1390 + 1841TIP3 OH228081 3.164 7.448 6.918 0.2210 -0.2546 -0.1098 + 1841TIP3 H128082 3.205 7.482 6.839 -0.9902 1.5247 -0.0334 + 1841TIP3 H228083 3.158 7.523 6.977 -1.3525 -0.8908 0.6191 + 1842TIP3 OH228084 4.370 0.310 1.620 -0.8005 0.0619 -0.9008 + 1842TIP3 H128085 4.415 0.235 1.582 -0.4485 -0.2438 0.0700 + 1842TIP3 H228086 4.363 0.288 1.713 0.1627 1.6310 -0.4214 + 1843TIP3 OH228087 1.797 5.975 9.806 0.2431 0.1729 0.5134 + 1843TIP3 H128088 1.717 5.928 9.783 0.5397 -0.6398 1.0990 + 1843TIP3 H228089 1.774 6.026 9.883 0.5634 -0.9056 1.3467 + 1844TIP3 OH228090 3.157 6.436 1.625 0.4381 -0.4951 0.6414 + 1844TIP3 H128091 3.122 6.369 1.682 0.7225 1.6190 3.5113 + 1844TIP3 H228092 3.081 6.468 1.576 0.0164 -1.7426 0.4556 + 1845TIP3 OH228093 0.274 0.488 2.622 0.4840 0.4814 0.1777 + 1845TIP3 H128094 0.236 0.505 2.709 0.3541 -0.6463 0.3601 + 1845TIP3 H228095 0.282 0.393 2.618 -2.3950 0.1948 -2.2315 + 1846TIP3 OH228096 5.208 4.714 7.393 0.2673 0.4067 -0.0028 + 1846TIP3 H128097 5.136 4.745 7.447 -0.5199 2.6596 -2.1356 + 1846TIP3 H228098 5.250 4.794 7.361 1.6476 -0.8157 -1.4370 + 1847TIP3 OH228099 2.864 0.066 1.269 0.1583 -0.4295 -0.0329 + 1847TIP3 H128100 2.868 -0.017 1.223 1.6516 0.3628 -1.4143 + 1847TIP3 H228101 2.845 0.131 1.200 -1.1723 0.3711 1.0339 + 1848TIP3 OH228102 7.244 7.194 2.643 0.0923 -0.5548 -0.2892 + 1848TIP3 H128103 7.299 7.127 2.601 0.9197 -1.0654 1.5290 + 1848TIP3 H228104 7.274 7.276 2.604 -0.2050 -1.1081 -1.7725 + 1849TIP3 OH228105 0.155 5.284 0.983 -0.3597 0.0077 0.1387 + 1849TIP3 H128106 0.168 5.202 0.936 -0.2729 0.0930 0.0136 + 1849TIP3 H228107 0.236 5.296 1.033 -0.5015 -0.1463 0.4103 + 1850TIP3 OH228108 2.696 4.023 1.891 0.8826 0.1660 -0.0766 + 1850TIP3 H128109 2.755 3.949 1.907 -0.4894 -0.5345 2.1188 + 1850TIP3 H228110 2.734 4.095 1.941 -0.5441 -0.5682 2.2324 + 1851TIP3 OH228111 0.538 3.512 9.246 -0.1057 0.2526 -0.1874 + 1851TIP3 H128112 0.480 3.588 9.252 0.0655 0.2978 1.9052 + 1851TIP3 H228113 0.596 3.531 9.173 -2.2477 0.5177 -1.9164 + 1852TIP3 OH228114 3.385 5.822 8.820 0.1908 -0.0859 0.0150 + 1852TIP3 H128115 3.356 5.746 8.769 0.6586 -0.5391 0.4093 + 1852TIP3 H228116 3.479 5.830 8.799 0.6734 -1.0069 1.6951 + 1853TIP3 OH228117 2.474 0.004 9.669 0.5041 -0.1685 -0.1194 + 1853TIP3 H128118 2.554 -0.038 9.638 -0.0169 -1.3080 0.0223 + 1853TIP3 H228119 2.408 -0.065 9.665 -0.5371 0.8316 -0.4810 + 1854TIP3 OH228120 5.578 1.989 9.031 0.2146 0.0198 -0.1194 + 1854TIP3 H128121 5.526 1.909 9.033 1.6654 -0.9569 0.2522 + 1854TIP3 H228122 5.659 1.963 8.987 2.2527 0.2524 3.1700 + 1855TIP3 OH228123 6.255 3.946 7.953 0.7057 0.0246 0.2721 + 1855TIP3 H128124 6.190 3.908 7.894 0.4001 2.5636 -1.1856 + 1855TIP3 H228125 6.210 3.954 8.037 -0.3602 0.3195 -0.3057 + 1856TIP3 OH228126 3.619 2.296 9.833 0.5905 0.6035 -0.1518 + 1856TIP3 H128127 3.540 2.255 9.867 -0.3956 0.8976 -1.9698 + 1856TIP3 H228128 3.679 2.224 9.816 0.2689 0.2678 0.1362 + 1857TIP3 OH228129 3.799 0.577 0.321 0.4835 -0.1915 0.5437 + 1857TIP3 H128130 3.791 0.546 0.231 -1.0820 1.3217 0.1158 + 1857TIP3 H228131 3.889 0.610 0.327 0.3202 0.5342 -0.7470 + 1858TIP3 OH228132 7.272 3.900 2.364 0.3685 0.2343 -0.0012 + 1858TIP3 H128133 7.210 3.866 2.300 -0.7921 -0.7508 1.5605 + 1858TIP3 H228134 7.250 3.992 2.374 -0.1461 0.1367 -0.2341 + 1859TIP3 OH228135 1.018 5.474 0.428 -0.1998 0.5153 0.2200 + 1859TIP3 H128136 1.072 5.517 0.495 0.3332 1.0787 -0.5396 + 1859TIP3 H228137 0.958 5.543 0.399 -0.3577 0.3094 0.0614 + 1860TIP3 OH228138 5.308 6.160 7.721 0.3067 0.1916 0.1871 + 1860TIP3 H128139 5.271 6.242 7.687 1.5815 0.3774 -0.8668 + 1860TIP3 H228140 5.355 6.123 7.646 0.1703 -1.2563 0.7951 + 1861TIP3 OH228141 1.379 1.298 7.936 0.0500 0.4539 -0.2870 + 1861TIP3 H128142 1.471 1.319 7.952 0.2034 -0.5809 0.2754 + 1861TIP3 H228143 1.346 1.372 7.885 1.4921 0.2983 -1.5343 + 1862TIP3 OH228144 0.750 0.380 9.855 -0.3068 0.0566 -0.0162 + 1862TIP3 H128145 0.817 0.313 9.844 -1.2892 -0.7182 -1.5135 + 1862TIP3 H228146 0.683 0.338 9.909 -0.9693 -0.2181 -1.0403 + 1863TIP3 OH228147 0.808 5.653 1.612 -0.5628 -0.3889 0.4648 + 1863TIP3 H128148 0.813 5.725 1.548 0.8513 -0.7660 0.1014 + 1863TIP3 H228149 0.885 5.667 1.668 0.5622 -2.3708 -0.4652 + 1864TIP3 OH228150 0.805 2.977 6.762 0.1885 0.2961 -0.5239 + 1864TIP3 H128151 0.828 2.900 6.711 -0.2858 0.4875 -1.0358 + 1864TIP3 H228152 0.879 3.036 6.752 0.8164 -0.3206 0.3493 + 1865TIP3 OH228153 2.132 4.859 8.652 -0.1935 0.3213 0.2290 + 1865TIP3 H128154 2.150 4.900 8.567 0.0534 -3.2004 -1.6243 + 1865TIP3 H228155 2.037 4.865 8.661 -0.1436 1.4453 0.1447 + 1866TIP3 OH228156 6.004 3.736 1.363 0.0901 -0.1493 -0.0555 + 1866TIP3 H128157 6.055 3.670 1.409 -2.1604 -0.3213 2.4055 + 1866TIP3 H228158 6.069 3.802 1.336 1.9537 -1.8065 0.1302 + 1867TIP3 OH228159 6.418 2.647 8.667 0.4711 -0.2522 -0.4537 + 1867TIP3 H128160 6.435 2.736 8.637 -2.3838 0.7001 0.4718 + 1867TIP3 H228161 6.423 2.652 8.762 0.7417 -1.2177 -0.4021 + 1868TIP3 OH228162 5.505 2.304 2.988 0.3265 0.1037 -0.5224 + 1868TIP3 H128163 5.531 2.392 3.016 -1.2195 0.0720 1.2012 + 1868TIP3 H228164 5.581 2.249 3.010 -0.6865 0.1122 3.8199 + 1869TIP3 OH228165 2.135 4.732 7.332 -0.0949 0.2979 0.8423 + 1869TIP3 H128166 2.215 4.680 7.330 -0.6199 -0.5217 -0.1686 + 1869TIP3 H228167 2.121 4.759 7.241 -0.4646 1.2440 1.1583 + 1870TIP3 OH228168 4.197 2.169 1.588 0.5005 -0.0144 -0.2547 + 1870TIP3 H128169 4.165 2.226 1.518 -0.6825 0.0658 0.3329 + 1870TIP3 H228170 4.276 2.213 1.621 0.1945 0.7377 -0.5074 + 1871TIP3 OH228171 4.500 1.806 8.803 0.1802 0.2592 0.4348 + 1871TIP3 H128172 4.576 1.826 8.749 0.3324 0.8560 0.8505 + 1871TIP3 H228173 4.425 1.837 8.752 0.3221 0.8014 0.5432 + 1872TIP3 OH228174 0.686 5.129 6.444 0.4543 0.0314 -0.0429 + 1872TIP3 H128175 0.668 5.145 6.536 1.1097 -0.1674 0.1246 + 1872TIP3 H228176 0.686 5.216 6.404 1.3419 0.2308 0.3686 + 1873TIP3 OH228177 6.814 6.817 1.093 0.0566 -0.2275 0.1359 + 1873TIP3 H128178 6.839 6.909 1.087 -0.4765 0.1607 2.7006 + 1873TIP3 H228179 6.718 6.819 1.099 -0.1207 -1.1384 -1.6497 + 1874TIP3 OH228180 3.038 5.197 7.424 -0.3861 0.1647 -0.0352 + 1874TIP3 H128181 3.091 5.207 7.345 -0.4441 -1.6298 -0.3575 + 1874TIP3 H228182 3.092 5.234 7.494 -0.5435 2.2316 -0.9465 + 1875TIP3 OH228183 1.041 1.049 10.077 0.3184 0.5334 0.2192 + 1875TIP3 H128184 1.011 1.125 10.028 0.0107 0.3044 0.0489 + 1875TIP3 H228185 0.986 0.977 10.045 -2.0975 0.9127 3.0513 + 1876TIP3 OH228186 0.766 4.300 7.123 0.2841 0.0829 -0.0273 + 1876TIP3 H128187 0.757 4.253 7.040 -1.6357 0.5510 -0.1386 + 1876TIP3 H228188 0.709 4.377 7.114 -1.4688 -0.7960 2.3370 + 1877TIP3 OH228189 3.920 7.081 9.630 0.4782 -0.6400 -1.0073 + 1877TIP3 H128190 3.930 7.160 9.577 1.6907 0.4763 0.8057 + 1877TIP3 H228191 3.980 7.018 9.590 0.9054 -0.0387 -1.3269 + 1878TIP3 OH228192 7.471 6.391 0.958 0.6654 -0.2951 0.1255 + 1878TIP3 H128193 7.447 6.413 1.048 -0.8443 0.0753 -0.3479 + 1878TIP3 H228194 7.435 6.303 0.945 1.1998 -0.4967 -0.0090 + 1879TIP3 OH228195 5.301 4.820 0.009 -0.1794 -0.1066 0.3627 + 1879TIP3 H128196 5.384 4.852 -0.026 -0.9293 -0.5260 -1.9402 + 1879TIP3 H228197 5.238 4.835 -0.061 -1.9931 -0.1573 1.9081 + 1880TIP3 OH228198 3.185 7.393 1.227 -0.0309 0.3248 0.4200 + 1880TIP3 H128199 3.250 7.366 1.163 0.3553 -0.5024 1.1524 + 1880TIP3 H228200 3.202 7.486 1.241 0.9982 0.1121 0.6091 + 1881TIP3 OH228201 6.411 1.571 2.511 -0.2920 0.5044 -0.4357 + 1881TIP3 H128202 6.471 1.555 2.438 -1.1518 0.9772 -1.2608 + 1881TIP3 H228203 6.353 1.640 2.480 0.0907 1.6032 1.1511 + 1882TIP3 OH228204 5.563 5.510 2.238 -0.3648 -0.4044 0.4180 + 1882TIP3 H128205 5.503 5.546 2.303 -0.5892 0.2420 -0.1362 + 1882TIP3 H228206 5.511 5.444 2.192 -0.0235 -1.2902 1.2798 + 1883TIP3 OH228207 0.436 2.296 1.886 -0.1831 -0.8998 0.1315 + 1883TIP3 H128208 0.414 2.385 1.913 -0.3638 -0.9994 0.3155 + 1883TIP3 H228209 0.402 2.288 1.797 0.0608 -0.7006 0.0209 + 1884TIP3 OH228210 0.006 4.425 0.963 0.0301 -0.0071 -0.4089 + 1884TIP3 H128211 0.074 4.477 1.006 1.8969 -0.6550 -2.3934 + 1884TIP3 H228212 -0.055 4.490 0.927 1.0245 0.7190 -0.8187 + 1885TIP3 OH228213 1.052 1.026 1.564 0.4625 0.2447 0.7553 + 1885TIP3 H128214 1.147 1.039 1.557 1.0512 -3.3105 0.2670 + 1885TIP3 H228215 1.019 1.038 1.475 0.3718 1.6819 0.9609 + 1886TIP3 OH228216 3.348 5.814 9.230 -0.2537 0.1224 -0.3753 + 1886TIP3 H128217 3.432 5.778 9.200 -0.3560 0.3350 -0.9323 + 1886TIP3 H228218 3.282 5.765 9.181 -0.3864 1.2605 -1.3858 + 1887TIP3 OH228219 3.979 1.248 0.255 0.2151 0.3752 -0.4369 + 1887TIP3 H128220 3.950 1.158 0.272 1.5867 0.1408 0.9443 + 1887TIP3 H228221 4.014 1.246 0.166 1.5998 -0.8851 0.0769 + 1888TIP3 OH228222 4.486 5.496 0.019 0.0468 -0.3702 0.1965 + 1888TIP3 H128223 4.469 5.418 0.071 0.7523 -1.2939 -0.8947 + 1888TIP3 H228224 4.557 5.541 0.064 -0.6778 -0.0973 1.0841 + 1889TIP3 OH228225 2.018 7.044 2.075 -0.7000 0.2033 -0.6185 + 1889TIP3 H128226 2.050 7.080 2.158 -0.0836 -2.3860 0.3812 + 1889TIP3 H228227 1.924 7.036 2.087 -0.7737 1.0343 -0.6586 + 1890TIP3 OH228228 4.377 3.861 0.282 -0.0640 0.0814 0.3476 + 1890TIP3 H128229 4.433 3.863 0.359 -0.0631 0.8006 0.3344 + 1890TIP3 H228230 4.290 3.841 0.316 0.0076 0.0057 0.4883 + 1891TIP3 OH228231 6.137 1.522 1.475 -0.0122 -0.0746 0.3295 + 1891TIP3 H128232 6.152 1.608 1.514 0.5629 0.3600 -0.8236 + 1891TIP3 H228233 6.075 1.538 1.404 1.6260 -0.2349 -1.2077 + 1892TIP3 OH228234 2.672 7.282 2.081 -0.0140 -0.5270 0.2814 + 1892TIP3 H128235 2.642 7.255 2.168 1.2764 -0.3679 0.7971 + 1892TIP3 H228236 2.592 7.284 2.028 -1.3582 2.1373 2.1594 + 1893TIP3 OH228237 5.136 3.067 9.079 -0.2989 0.1051 -0.4755 + 1893TIP3 H128238 5.174 3.150 9.108 -1.8578 0.1089 1.7602 + 1893TIP3 H228239 5.212 3.010 9.062 0.7706 0.8777 1.4321 + 1894TIP3 OH228240 3.900 4.713 1.019 -0.1174 0.8930 -0.0578 + 1894TIP3 H128241 3.952 4.687 0.943 -0.6320 -1.1567 0.2130 + 1894TIP3 H228242 3.814 4.733 0.984 0.3048 2.4874 -0.2793 + 1895TIP3 OH228243 0.488 0.784 9.471 0.4189 0.1582 0.1686 + 1895TIP3 H128244 0.482 0.689 9.463 0.6407 0.2589 -1.5106 + 1895TIP3 H228245 0.400 0.812 9.495 0.5608 -0.5193 1.5979 + 1896TIP3 OH228246 7.091 2.316 1.097 -0.0675 -0.2357 -0.0507 + 1896TIP3 H128247 7.176 2.357 1.109 0.7155 -1.1190 -2.0783 + 1896TIP3 H228248 7.066 2.339 1.007 -1.4249 -0.9441 0.1224 + 1897TIP3 OH228249 1.463 1.745 8.288 0.4812 -0.2084 -0.0427 + 1897TIP3 H128250 1.432 1.775 8.373 0.2797 1.1344 -0.5627 + 1897TIP3 H228251 1.526 1.812 8.261 0.9083 -0.8748 -0.7420 + 1898TIP3 OH228252 4.511 4.134 7.193 0.0348 -0.4001 -0.1875 + 1898TIP3 H128253 4.536 4.047 7.162 -0.8535 -0.7159 -0.0483 + 1898TIP3 H228254 4.546 4.194 7.128 -0.4524 -0.9519 -0.9759 + 1899TIP3 OH228255 0.498 5.738 1.261 -0.1152 0.2657 -0.0731 + 1899TIP3 H128256 0.488 5.743 1.356 -1.7778 -1.3452 -0.0842 + 1899TIP3 H228257 0.409 5.721 1.229 0.5503 -0.1106 -1.8356 + 1900TIP3 OH228258 4.894 5.529 7.125 0.1558 -0.2294 -0.6502 + 1900TIP3 H128259 4.846 5.611 7.140 1.3847 0.0004 3.1531 + 1900TIP3 H228260 4.838 5.478 7.068 -2.0947 2.0923 -0.6784 + 1901TIP3 OH228261 4.481 4.940 0.055 0.1351 -0.0759 0.5431 + 1901TIP3 H128262 4.488 4.980 -0.031 0.5751 -1.1439 0.0642 + 1901TIP3 H228263 4.394 4.901 0.056 0.0500 0.1156 0.6654 + 1902TIP3 OH228264 5.268 5.313 7.584 -0.3030 -0.0586 -0.1864 + 1902TIP3 H128265 5.200 5.377 7.563 -2.1523 -1.3093 1.6510 + 1902TIP3 H228266 5.333 5.362 7.634 -1.6238 0.4881 1.0743 + 1903TIP3 OH228267 2.358 6.402 7.592 0.2119 -0.1134 0.0240 + 1903TIP3 H128268 2.453 6.391 7.592 0.3701 1.0464 0.9764 + 1903TIP3 H228269 2.335 6.413 7.684 -0.7294 0.5593 -0.2783 + 1904TIP3 OH228270 6.657 4.940 1.767 0.3910 -0.1702 -0.5531 + 1904TIP3 H128271 6.587 4.914 1.708 -0.7986 0.4276 0.5464 + 1904TIP3 H228272 6.673 4.863 1.822 -0.8300 0.3053 0.5163 + 1905TIP3 OH228273 2.850 7.400 1.753 -0.0819 0.6337 0.6773 + 1905TIP3 H128274 2.825 7.482 1.796 0.2198 0.6321 0.8531 + 1905TIP3 H228275 2.826 7.414 1.661 -1.5150 0.3221 0.9660 + 1906TIP3 OH228276 6.828 1.407 2.508 -0.3009 -0.0791 -0.6152 + 1906TIP3 H128277 6.800 1.419 2.598 -1.9756 -2.5301 -0.6936 + 1906TIP3 H228278 6.756 1.442 2.455 1.1267 2.3271 -1.1091 + 1907TIP3 OH228279 2.429 3.782 9.896 -0.2345 0.2289 -0.4693 + 1907TIP3 H128280 2.388 3.818 9.817 0.5357 0.0277 -0.9705 + 1907TIP3 H228281 2.451 3.692 9.873 -2.4517 -0.7443 0.8906 + 1908TIP3 OH228282 3.342 1.151 7.212 -0.8011 0.1007 -0.1040 + 1908TIP3 H128283 3.320 1.243 7.204 -0.9790 0.0995 0.3303 + 1908TIP3 H228284 3.316 1.112 7.129 -0.8830 0.4074 -0.2225 + 1909TIP3 OH228285 5.254 1.500 2.187 0.2765 0.3447 0.1025 + 1909TIP3 H128286 5.175 1.504 2.241 0.2240 -0.1931 0.0757 + 1909TIP3 H228287 5.308 1.573 2.218 -0.5070 1.1234 -0.3342 + 1910TIP3 OH228288 6.011 3.526 7.692 0.1657 0.2061 -0.2429 + 1910TIP3 H128289 5.920 3.498 7.700 -0.1770 1.5425 0.8407 + 1910TIP3 H228290 6.011 3.587 7.618 0.6838 -1.5959 -1.8157 + 1911TIP3 OH228291 7.458 1.488 6.915 -0.2293 0.3471 -0.2038 + 1911TIP3 H128292 7.469 1.580 6.890 -0.3248 0.6090 0.6669 + 1911TIP3 H228293 7.366 1.481 6.938 -0.2949 -0.0543 -0.5813 + 1912TIP3 OH228294 3.256 2.115 7.415 0.4312 0.5342 -0.4947 + 1912TIP3 H128295 3.235 2.076 7.330 -0.1094 -2.5930 0.9557 + 1912TIP3 H228296 3.177 2.164 7.438 -0.2293 -0.3127 -0.8873 + 1913TIP3 OH228297 5.745 4.624 6.900 -0.1036 0.2259 0.3834 + 1913TIP3 H128298 5.805 4.553 6.922 -1.0769 -0.1270 2.0538 + 1913TIP3 H228299 5.677 4.583 6.847 1.1063 0.6434 -1.5860 + 1914TIP3 OH228300 6.379 1.270 7.452 -0.3180 -0.5495 0.0775 + 1914TIP3 H128301 6.292 1.243 7.482 0.4035 -2.1652 0.7907 + 1914TIP3 H228302 6.361 1.329 7.379 -2.0200 -1.4927 -0.3187 + 1915TIP3 OH228303 4.498 5.734 1.070 -0.6358 -0.1926 -0.0475 + 1915TIP3 H128304 4.506 5.818 1.116 1.1500 -0.3057 -0.0642 + 1915TIP3 H228305 4.530 5.669 1.132 -0.5328 -0.6581 -0.5749 + 1916TIP3 OH228306 0.003 4.597 2.707 0.2514 -0.1160 0.6623 + 1916TIP3 H128307 -0.043 4.546 2.640 1.6181 -0.0061 -0.3931 + 1916TIP3 H228308 -0.066 4.649 2.749 -0.5853 0.1976 -1.0180 + 1917TIP3 OH228309 0.070 0.954 0.049 -0.2486 -0.8554 0.6624 + 1917TIP3 H128310 0.109 0.976 -0.036 1.0812 -3.0093 0.6292 + 1917TIP3 H228311 -0.012 1.002 0.051 1.4127 2.3083 -0.1709 + 1918TIP3 OH228312 0.865 7.231 8.619 0.4327 0.1217 0.1602 + 1918TIP3 H128313 0.834 7.281 8.695 -0.4127 0.0660 -0.1358 + 1918TIP3 H228314 0.853 7.139 8.644 0.1523 0.1030 -0.0396 + 1919TIP3 OH228315 6.935 2.013 0.067 -0.2330 -0.2828 -0.1914 + 1919TIP3 H128316 6.852 1.969 0.052 0.1758 -0.9030 -0.6863 + 1919TIP3 H228317 6.994 1.978 -0.000 0.7637 -0.7438 0.8751 + 1920TIP3 OH228318 4.618 2.906 8.270 0.2265 -0.1843 0.0493 + 1920TIP3 H128319 4.546 2.956 8.308 0.8100 0.7586 -0.0447 + 1920TIP3 H228320 4.622 2.936 8.179 0.9978 0.1060 0.1659 + 1921TIP3 OH228321 4.939 2.774 10.053 -0.6030 -0.2526 -0.6360 + 1921TIP3 H128322 4.950 2.840 10.122 -2.6303 0.8299 -1.2655 + 1921TIP3 H228323 5.027 2.762 10.017 0.1976 0.4332 0.9575 + 1922TIP3 OH228324 1.105 4.837 3.240 0.3966 -0.3930 0.2586 + 1922TIP3 H128325 1.053 4.759 3.259 1.3494 -1.8621 -2.6549 + 1922TIP3 H228326 1.189 4.819 3.282 0.0267 -0.0633 1.1587 + 1923TIP3 OH228327 5.109 6.709 0.724 0.0869 -0.6408 -0.4264 + 1923TIP3 H128328 5.022 6.725 0.686 0.2703 1.2780 -0.1326 + 1923TIP3 H228329 5.114 6.614 0.732 -1.4672 -0.8743 -1.6565 + 1924TIP3 OH228330 7.261 3.478 1.893 0.4676 0.1609 0.1602 + 1924TIP3 H128331 7.191 3.543 1.902 1.1826 0.8859 0.6573 + 1924TIP3 H228332 7.267 3.463 1.798 -1.3124 -1.0096 0.2008 + 1925TIP3 OH228333 1.758 3.923 6.696 0.2791 -0.3980 0.1026 + 1925TIP3 H128334 1.828 3.902 6.634 -0.0191 -1.8133 0.2059 + 1925TIP3 H228335 1.707 3.992 6.653 1.5371 0.4253 -0.1105 + 1926TIP3 OH228336 1.280 1.871 2.396 -0.1059 0.2965 -0.3566 + 1926TIP3 H128337 1.202 1.925 2.403 0.2566 0.6121 2.1038 + 1926TIP3 H228338 1.249 1.782 2.408 -0.1928 0.3570 -0.1204 + 1927TIP3 OH228339 0.037 5.057 6.811 0.2282 -0.7367 0.6074 + 1927TIP3 H128340 0.013 5.020 6.726 -1.8598 0.3561 0.6661 + 1927TIP3 H228341 0.008 5.148 6.807 0.7258 -0.4792 2.2402 + 1928TIP3 OH228342 6.176 4.591 0.637 -0.6745 0.0347 0.7174 + 1928TIP3 H128343 6.268 4.589 0.610 -0.4546 -0.1242 1.4498 + 1928TIP3 H228344 6.177 4.637 0.721 -1.4350 1.1980 0.1154 + 1929TIP3 OH228345 1.221 0.252 9.767 -0.1703 -0.5191 0.6023 + 1929TIP3 H128346 1.302 0.220 9.729 0.5107 1.3967 0.3053 + 1929TIP3 H228347 1.167 0.276 9.691 -0.1736 0.1372 0.8027 + 1930TIP3 OH228348 0.481 7.167 1.498 -0.3522 -0.6309 1.0422 + 1930TIP3 H128349 0.539 7.128 1.433 1.2135 0.8359 1.4703 + 1930TIP3 H228350 0.536 7.180 1.575 -1.6220 -0.4380 1.9476 + 1931TIP3 OH228351 1.692 2.387 9.431 -0.7597 -0.4355 -0.1653 + 1931TIP3 H128352 1.780 2.405 9.463 -1.2135 0.0030 0.8928 + 1931TIP3 H228353 1.705 2.352 9.343 0.2891 3.0500 -1.5441 + 1932TIP3 OH228354 3.327 0.286 7.575 0.2639 0.6019 -0.0138 + 1932TIP3 H128355 3.417 0.318 7.563 0.4945 0.0937 0.3145 + 1932TIP3 H228356 3.290 0.342 7.643 0.0219 1.4024 -0.7835 + 1933TIP3 OH228357 4.889 2.385 7.237 -0.1752 -0.3965 0.1611 + 1933TIP3 H128358 4.953 2.434 7.186 0.0744 -1.1504 -0.2500 + 1933TIP3 H228359 4.940 2.328 7.293 -0.4309 0.6642 1.5486 + 1934TIP3 OH228360 2.429 2.360 8.546 0.1262 -0.4577 -0.2019 + 1934TIP3 H128361 2.337 2.375 8.569 0.2080 -1.4285 0.8725 + 1934TIP3 H228362 2.478 2.397 8.619 0.6167 0.2764 -0.8892 + 1935TIP3 OH228363 7.075 4.309 7.398 0.0938 0.6048 -0.2506 + 1935TIP3 H128364 7.008 4.260 7.351 -0.2999 0.5015 0.3914 + 1935TIP3 H228365 7.134 4.341 7.331 0.0795 -0.3284 -0.7217 + 1936TIP3 OH228366 3.470 1.550 8.071 -0.8977 -0.4068 -0.4362 + 1936TIP3 H128367 3.559 1.563 8.106 -0.0553 -0.8289 -2.3103 + 1936TIP3 H228368 3.420 1.624 8.106 0.3873 0.2943 0.0161 + 1937TIP3 OH228369 5.183 0.605 0.524 -0.1037 0.1849 -0.5600 + 1937TIP3 H128370 5.136 0.522 0.534 2.9408 -1.4628 1.4525 + 1937TIP3 H228371 5.165 0.652 0.606 -0.1833 0.6272 -0.8312 + 1938TIP3 OH228372 3.110 1.053 2.007 0.4744 0.0916 0.1299 + 1938TIP3 H128373 3.160 1.011 1.937 1.3830 2.3864 -0.6909 + 1938TIP3 H228374 3.145 1.014 2.087 1.3198 -0.6548 -0.5742 + 1939TIP3 OH228375 0.197 2.705 7.036 0.0167 0.5453 0.4230 + 1939TIP3 H128376 0.183 2.618 7.075 -1.1238 0.5590 0.1000 + 1939TIP3 H228377 0.289 2.725 7.053 -0.1680 0.0972 2.1728 + 1940TIP3 OH228378 4.779 2.239 0.253 -0.0841 0.0870 -0.9842 + 1940TIP3 H128379 4.740 2.264 0.169 0.7513 0.3237 -1.3034 + 1940TIP3 H228380 4.872 2.260 0.245 0.4899 -2.1158 -0.8904 + 1941TIP3 OH228381 1.529 7.160 1.509 0.0021 0.1425 -0.3853 + 1941TIP3 H128382 1.575 7.222 1.452 -1.2992 1.2658 -0.2645 + 1941TIP3 H228383 1.460 7.212 1.550 -1.1598 -1.4031 -0.2957 + 1942TIP3 OH228384 3.378 3.223 1.861 0.5059 -0.2524 0.1260 + 1942TIP3 H128385 3.327 3.145 1.838 0.0492 -0.4162 1.6371 + 1942TIP3 H228386 3.315 3.283 1.901 1.1873 0.1981 0.5450 + 1943TIP3 OH228387 1.766 3.213 7.462 0.5208 0.1685 0.2083 + 1943TIP3 H128388 1.778 3.160 7.541 -0.4920 -0.1189 0.1909 + 1943TIP3 H228389 1.671 3.212 7.447 0.7205 -0.0588 -1.2059 + 1944TIP3 OH228390 3.717 3.268 1.329 -0.1950 0.0076 0.0029 + 1944TIP3 H128391 3.691 3.184 1.367 -0.1729 0.2348 0.5271 + 1944TIP3 H228392 3.802 3.287 1.368 -1.4455 1.6559 2.1465 + 1945TIP3 OH228393 5.401 1.878 8.700 0.2588 -0.1744 -0.3257 + 1945TIP3 H128394 5.380 1.840 8.785 -1.1463 -0.2727 -0.7048 + 1945TIP3 H228395 5.479 1.829 8.671 0.8326 -0.0589 0.9328 + 1946TIP3 OH228396 5.113 6.957 9.494 0.5244 -0.3455 0.2126 + 1946TIP3 H128397 5.200 6.928 9.468 -0.1123 -2.1970 0.0218 + 1946TIP3 H228398 5.058 6.945 9.416 0.5984 3.5422 -0.6244 + 1947TIP3 OH228399 4.168 1.503 9.825 -0.4186 0.2409 -0.2279 + 1947TIP3 H128400 4.182 1.418 9.866 -1.2271 0.1003 -0.2449 + 1947TIP3 H228401 4.074 1.517 9.829 -0.5093 0.3155 -1.8623 + 1948TIP3 OH228402 2.212 6.745 1.333 -0.2673 0.4224 0.1235 + 1948TIP3 H128403 2.184 6.790 1.412 -1.5524 -1.0456 0.5442 + 1948TIP3 H228404 2.240 6.815 1.274 0.7517 1.5471 1.8478 + 1949TIP3 OH228405 5.849 4.712 8.183 0.2644 0.4846 0.8700 + 1949TIP3 H128406 5.821 4.688 8.095 1.4033 -0.4544 0.7321 + 1949TIP3 H228407 5.929 4.763 8.171 -0.3386 1.5598 1.3169 + 1950TIP3 OH228408 3.384 3.599 0.229 0.0820 0.1441 -0.1549 + 1950TIP3 H128409 3.337 3.621 0.309 0.6423 1.5179 -0.1717 + 1950TIP3 H228410 3.316 3.595 0.162 0.0377 3.5057 -0.4505 + 1951TIP3 OH228411 6.657 4.213 3.275 -0.0083 -0.2306 0.4711 + 1951TIP3 H128412 6.589 4.194 3.340 -0.9771 1.6603 0.0920 + 1951TIP3 H228413 6.677 4.306 3.289 2.0384 -0.5787 0.1069 + 1952TIP3 OH228414 7.052 6.625 0.570 0.3041 0.2069 0.4209 + 1952TIP3 H128415 7.094 6.539 0.575 0.2431 -0.1150 -2.5845 + 1952TIP3 H228416 7.125 6.687 0.562 0.3165 0.3610 1.5612 + 1953TIP3 OH228417 0.789 3.300 1.895 -0.1366 -0.1894 0.3096 + 1953TIP3 H128418 0.758 3.305 1.985 -0.3103 0.8227 0.2079 + 1953TIP3 H228419 0.738 3.229 1.856 -1.5746 0.7163 0.4545 + 1954TIP3 OH228420 1.354 3.173 8.104 -0.2987 0.0378 -0.4058 + 1954TIP3 H128421 1.416 3.153 8.034 -1.0401 -0.8905 -0.8353 + 1954TIP3 H228422 1.366 3.266 8.122 0.9295 -0.0434 -0.7418 + 1955TIP3 OH228423 6.127 7.387 0.453 -0.0237 0.4121 -0.5413 + 1955TIP3 H128424 6.101 7.466 0.502 3.8874 1.2368 0.5223 + 1955TIP3 H228425 6.089 7.315 0.503 0.3850 1.4349 1.3336 + 1956TIP3 OH228426 2.749 7.076 0.242 0.0495 0.4660 -0.2638 + 1956TIP3 H128427 2.740 7.135 0.317 -2.5700 -1.7551 1.3505 + 1956TIP3 H228428 2.753 7.135 0.166 1.8865 2.7695 1.4437 + 1957TIP3 OH228429 6.078 0.328 0.032 0.0212 -0.5363 -0.1620 + 1957TIP3 H128430 6.079 0.238 0.063 1.5982 -1.0318 -1.4857 + 1957TIP3 H228431 6.147 0.371 0.083 -0.1389 -0.2949 -0.1468 + 1958TIP3 OH228432 0.836 3.513 0.956 0.1094 0.0585 0.3272 + 1958TIP3 H128433 0.835 3.529 1.050 1.2664 -0.2160 0.4083 + 1958TIP3 H228434 0.756 3.463 0.939 -0.4865 0.7447 1.0348 + 1959TIP3 OH228435 0.420 4.890 1.092 -0.8606 0.1192 0.0781 + 1959TIP3 H128436 0.417 4.796 1.113 1.3722 0.1419 0.7183 + 1959TIP3 H228437 0.480 4.927 1.156 -1.0804 1.8558 -0.6794 + 1960TIP3 OH228438 1.316 6.644 8.297 -0.2207 -0.5820 -0.0295 + 1960TIP3 H128439 1.360 6.588 8.360 1.3094 -1.7315 -2.0006 + 1960TIP3 H228440 1.227 6.655 8.332 0.5378 -1.1715 2.2458 + 1961TIP3 OH228441 5.622 4.797 1.178 -0.1830 0.5955 0.1942 + 1961TIP3 H128442 5.540 4.757 1.206 0.2261 -0.0749 0.4685 + 1961TIP3 H228443 5.690 4.734 1.203 0.6607 2.1569 2.1071 + 1962TIP3 OH228444 0.970 0.874 0.731 -0.1738 -0.1960 0.6191 + 1962TIP3 H128445 0.889 0.876 0.680 0.2079 -1.0326 -0.0259 + 1962TIP3 H228446 1.040 0.887 0.667 0.2082 0.6962 1.1963 + 1963TIP3 OH228447 0.354 2.491 8.865 0.2350 -0.4347 -0.0680 + 1963TIP3 H128448 0.303 2.435 8.923 -0.3660 -0.8123 -0.9298 + 1963TIP3 H228449 0.326 2.465 8.777 -0.7931 1.8581 -0.5015 + 1964TIP3 OH228450 6.581 0.428 10.075 -0.5718 0.3167 0.3236 + 1964TIP3 H128451 6.625 0.422 9.990 -1.4954 1.0945 -0.2250 + 1964TIP3 H228452 6.629 0.367 10.130 -1.1420 -1.6411 -1.2476 + 1965TIP3 OH228453 3.878 1.681 7.536 0.0295 0.7669 0.3913 + 1965TIP3 H128454 3.872 1.750 7.470 0.5410 0.7431 0.3181 + 1965TIP3 H228455 3.956 1.631 7.512 -0.7940 -0.3425 -0.0278 + 1966TIP3 OH228456 6.990 4.356 8.797 -0.2222 -0.0290 -0.0654 + 1966TIP3 H128457 7.014 4.366 8.705 -0.6493 1.8440 -0.0101 + 1966TIP3 H228458 7.061 4.400 8.844 -2.0509 2.8347 0.2469 + 1967TIP3 OH228459 0.847 1.706 0.490 -0.4395 1.2559 0.1668 + 1967TIP3 H128460 0.930 1.720 0.445 -0.8418 -0.1470 -1.0980 + 1967TIP3 H228461 0.866 1.725 0.582 1.8655 -1.0032 0.2748 + 1968TIP3 OH228462 1.611 4.660 9.052 -0.3358 -0.3251 -0.0225 + 1968TIP3 H128463 1.621 4.611 8.971 0.8766 1.5258 -1.0843 + 1968TIP3 H228464 1.619 4.595 9.121 -0.7528 -1.8646 -1.3683 + 1969TIP3 OH228465 4.976 6.561 3.053 -0.5710 -0.0825 -0.3312 + 1969TIP3 H128466 4.956 6.652 3.077 -0.4726 0.0814 -0.8470 + 1969TIP3 H228467 4.930 6.508 3.118 0.1531 0.3495 0.5375 + 1970TIP3 OH228468 4.248 7.543 0.497 0.0628 0.2001 0.3045 + 1970TIP3 H128469 4.326 7.538 0.552 -0.5633 -2.2502 1.1011 + 1970TIP3 H228470 4.264 7.481 0.426 -0.8688 0.1918 0.0837 + 1971TIP3 OH228471 4.383 5.224 1.317 -0.6546 0.1034 -0.3348 + 1971TIP3 H128472 4.310 5.240 1.376 -0.4394 0.9189 -0.2820 + 1971TIP3 H228473 4.359 5.143 1.270 -1.5873 0.3649 -0.3203 + 1972TIP3 OH228474 7.345 5.386 3.282 -0.4414 -0.6024 -0.4843 + 1972TIP3 H128475 7.295 5.442 3.223 -1.9095 0.9046 2.0064 + 1972TIP3 H228476 7.283 5.362 3.351 1.3599 -1.6574 0.8665 + 1973TIP3 OH228477 6.185 7.016 8.811 0.2227 -0.1961 -0.5771 + 1973TIP3 H128478 6.177 7.111 8.822 -2.8350 -0.5446 1.6558 + 1973TIP3 H228479 6.202 7.004 8.717 -1.7389 2.5241 -1.4189 + 1974TIP3 OH228480 2.919 3.121 8.190 0.4903 0.1771 -0.3393 + 1974TIP3 H128481 2.935 3.033 8.222 0.5482 0.0211 -0.7873 + 1974TIP3 H228482 2.947 3.178 8.261 1.6566 -0.1250 -0.5330 + 1975TIP3 OH228483 0.261 2.967 0.958 0.1821 0.0553 0.6681 + 1975TIP3 H128484 0.203 3.020 0.903 0.7538 0.7621 0.7237 + 1975TIP3 H228485 0.325 2.930 0.897 0.6764 0.6516 0.8082 + 1976TIP3 OH228486 4.989 6.621 2.011 -0.0360 0.2100 -0.3293 + 1976TIP3 H128487 4.913 6.641 2.067 0.3284 2.6558 -0.5966 + 1976TIP3 H228488 5.059 6.676 2.046 1.1086 -0.6430 -1.2238 + 1977TIP3 OH228489 5.883 3.069 8.312 0.1359 -0.4149 -0.7686 + 1977TIP3 H128490 5.871 3.020 8.393 -2.1525 -2.1514 -2.0223 + 1977TIP3 H228491 5.907 3.003 8.247 -0.3894 0.5214 -1.9602 + 1978TIP3 OH228492 6.973 0.413 1.612 -0.3029 0.0017 -0.1345 + 1978TIP3 H128493 7.044 0.428 1.675 0.0800 -0.7148 -0.3910 + 1978TIP3 H228494 7.012 0.357 1.544 -1.4813 -1.5480 0.4146 + 1979TIP3 OH228495 3.798 0.622 7.664 0.5087 0.4778 -0.0813 + 1979TIP3 H128496 3.757 0.635 7.578 -0.0823 0.5826 0.2129 + 1979TIP3 H228497 3.759 0.690 7.719 2.6409 1.9960 -0.3183 + 1980TIP3 OH228498 3.244 2.091 1.840 -0.1362 0.1578 -0.1965 + 1980TIP3 H128499 3.214 2.032 1.771 0.8570 0.0317 -0.5352 + 1980TIP3 H228500 3.297 2.036 1.898 0.3680 0.6115 -0.2277 + 1981TIP3 OH228501 0.314 6.511 8.433 -0.3175 0.0038 0.0264 + 1981TIP3 H128502 0.359 6.537 8.353 1.4563 -2.7240 0.0035 + 1981TIP3 H228503 0.245 6.576 8.444 -0.4275 0.6867 -3.5228 + 1982TIP3 OH228504 3.415 2.535 2.168 -0.0467 0.2111 -0.1882 + 1982TIP3 H128505 3.423 2.625 2.201 0.3994 0.1204 -0.0523 + 1982TIP3 H228506 3.448 2.480 2.240 1.6755 0.0439 -1.0614 + 1983TIP3 OH228507 6.567 1.352 8.993 0.0903 0.3757 -0.6769 + 1983TIP3 H128508 6.581 1.265 9.030 -0.9942 0.1386 -0.7951 + 1983TIP3 H228509 6.512 1.337 8.917 -0.8122 1.2417 -0.2181 + 1984TIP3 OH228510 4.514 6.528 2.391 -0.2540 0.3929 0.4828 + 1984TIP3 H128511 4.602 6.500 2.369 -1.2654 -1.6831 -1.3049 + 1984TIP3 H228512 4.506 6.510 2.485 0.0851 -3.0583 -0.0190 + 1985TIP3 OH228513 3.213 6.819 10.092 0.0381 -0.0453 0.7432 + 1985TIP3 H128514 3.163 6.892 10.056 1.0405 0.5447 0.5003 + 1985TIP3 H228515 3.158 6.742 10.077 -1.5889 0.8015 2.1383 + 1986TIP3 OH228516 4.141 3.965 8.058 0.4487 0.4594 -1.0452 + 1986TIP3 H128517 4.124 3.876 8.026 3.2594 0.4574 -2.8304 + 1986TIP3 H228518 4.166 3.953 8.150 -1.1548 -0.3212 -0.6769 + 1987TIP3 OH228519 4.727 4.835 2.595 -0.6279 0.0530 -0.2133 + 1987TIP3 H128520 4.815 4.835 2.634 -0.8736 2.1858 0.4714 + 1987TIP3 H228521 4.670 4.866 2.665 -1.7002 0.1451 -1.1071 + 1988TIP3 OH228522 1.511 0.036 2.152 0.4388 -0.3908 0.7264 + 1988TIP3 H128523 1.544 0.009 2.238 -0.7521 -1.7266 0.7880 + 1988TIP3 H228524 1.524 -0.040 2.096 -0.5102 -0.1820 0.2014 + 1989TIP3 OH228525 0.635 0.723 9.691 -0.1299 0.1068 -0.2340 + 1989TIP3 H128526 0.698 0.680 9.633 0.6348 2.6423 -1.4392 + 1989TIP3 H228527 0.570 0.761 9.632 0.0349 1.7775 0.5888 + 1990TIP3 OH228528 3.495 3.593 2.406 0.2276 -0.6107 0.1603 + 1990TIP3 H128529 3.524 3.505 2.382 -0.8496 -0.8005 -0.5617 + 1990TIP3 H228530 3.443 3.622 2.330 0.6032 0.6668 0.3673 + 1991TIP3 OH228531 1.072 2.817 7.030 0.9513 -0.8240 -0.6097 + 1991TIP3 H128532 0.995 2.870 7.050 0.9955 -0.9479 -0.0988 + 1991TIP3 H228533 1.070 2.806 6.935 2.0665 1.8219 -1.0229 + 1992TIP3 OH228534 1.119 7.460 2.254 -0.0955 -0.0255 -0.2189 + 1992TIP3 H128535 1.205 7.473 2.292 -0.2943 -0.1665 0.2878 + 1992TIP3 H228536 1.122 7.508 2.171 0.8579 -1.0211 -0.7820 + 1993TIP3 OH228537 4.586 2.383 7.522 -0.0509 -0.3732 0.1817 + 1993TIP3 H128538 4.524 2.347 7.459 0.1775 -2.0762 0.8574 + 1993TIP3 H228539 4.663 2.327 7.515 -0.2785 -1.0816 2.4215 + 1994TIP3 OH228540 6.691 5.444 1.945 -0.0694 -0.7493 0.1885 + 1994TIP3 H128541 6.708 5.351 1.963 -0.7936 -0.7717 0.7974 + 1994TIP3 H228542 6.659 5.479 2.028 0.4495 0.1105 0.0311 + 1995TIP3 OH228543 6.241 0.852 2.509 0.8134 -0.5791 -0.8760 + 1995TIP3 H128544 6.318 0.842 2.565 -2.2104 3.0186 4.9287 + 1995TIP3 H228545 6.171 0.808 2.558 -1.7931 1.0763 -2.8659 + 1996TIP3 OH228546 2.242 0.718 7.063 0.3679 0.1754 0.3123 + 1996TIP3 H128547 2.218 0.682 6.978 -0.1335 -0.5147 0.7388 + 1996TIP3 H228548 2.188 0.797 7.072 -0.2666 -0.2618 0.3906 + 1997TIP3 OH228549 2.736 6.668 8.095 -0.7108 -0.3433 0.4462 + 1997TIP3 H128550 2.752 6.616 8.016 -1.0642 -0.8727 0.7189 + 1997TIP3 H228551 2.822 6.701 8.120 -0.6843 0.3492 -0.5142 + 1998TIP3 OH228552 4.097 1.437 2.775 0.4086 -0.1669 -1.3105 + 1998TIP3 H128553 4.101 1.457 2.869 0.1385 0.0946 -1.3523 + 1998TIP3 H228554 4.186 1.412 2.752 0.2243 -1.4305 -0.7275 + 1999TIP3 OH228555 3.012 1.716 0.267 -0.0464 0.8973 0.2854 + 1999TIP3 H128556 3.090 1.669 0.296 -0.8469 0.4707 1.8882 + 1999TIP3 H228557 2.996 1.683 0.179 1.2708 0.5955 0.1398 + 2000TIP3 OH228558 0.987 4.630 1.474 -0.3527 -0.1045 0.9793 + 2000TIP3 H128559 0.932 4.691 1.426 -0.1162 -1.5635 -1.3175 + 2000TIP3 H228560 1.010 4.676 1.555 -0.9011 2.4538 -0.2183 + 2001TIP3 OH228561 2.463 1.474 9.030 -0.4139 -0.1908 0.0512 + 2001TIP3 H128562 2.502 1.410 8.971 -1.4252 1.1229 -2.1308 + 2001TIP3 H228563 2.374 1.485 8.998 -1.5010 -0.4434 2.7119 + 2002TIP3 OH228564 5.225 4.744 8.993 0.1745 -0.2339 0.2645 + 2002TIP3 H128565 5.307 4.718 9.036 0.0898 0.7476 1.0452 + 2002TIP3 H228566 5.195 4.820 9.042 -0.6831 0.0409 -0.6529 + 2003TIP3 OH228567 5.317 1.565 0.815 -0.3516 -0.5737 0.1317 + 2003TIP3 H128568 5.295 1.506 0.887 -0.9860 -0.9125 -0.3305 + 2003TIP3 H228569 5.374 1.630 0.854 -0.8472 -0.6401 0.9909 + 2004TIP3 OH228570 3.746 6.851 0.315 -0.2651 -0.2049 0.0724 + 2004TIP3 H128571 3.690 6.877 0.389 -0.5664 0.8969 -0.5171 + 2004TIP3 H228572 3.825 6.904 0.325 0.0818 -0.7317 0.1185 + 2005TIP3 OH228573 4.413 6.079 0.333 -0.1110 0.0086 -0.2000 + 2005TIP3 H128574 4.406 5.985 0.348 -0.4738 0.0664 -0.0015 + 2005TIP3 H228575 4.322 6.108 0.320 0.1427 -0.0604 -2.6325 + 2006TIP3 OH228576 5.735 1.478 7.889 -0.5460 0.0709 0.6011 + 2006TIP3 H128577 5.723 1.519 7.803 -1.2348 1.7913 1.4752 + 2006TIP3 H228578 5.752 1.386 7.869 -1.9869 0.1629 -1.3441 + 2007TIP3 OH228579 2.091 5.896 0.681 -0.4335 -0.1300 0.4513 + 2007TIP3 H128580 2.184 5.880 0.690 0.0361 1.5482 -0.8774 + 2007TIP3 H228581 2.076 5.898 0.586 -1.6808 0.3638 0.6372 + 2008TIP3 OH228582 4.874 1.112 7.569 -0.0355 -0.1998 -0.4402 + 2008TIP3 H128583 4.797 1.135 7.516 -0.6327 0.1218 0.5268 + 2008TIP3 H228584 4.839 1.054 7.637 0.8669 -1.3036 -0.8879 + 2009TIP3 OH228585 0.732 7.308 9.309 -0.0170 0.0383 -0.0470 + 2009TIP3 H128586 0.703 7.221 9.337 0.2425 -0.3626 -0.9795 + 2009TIP3 H228587 0.651 7.356 9.291 -0.1563 -0.1003 0.2127 + 2010TIP3 OH228588 6.772 0.776 0.459 0.6675 -0.0954 -0.0151 + 2010TIP3 H128589 6.713 0.785 0.534 -0.3986 0.5899 -0.9132 + 2010TIP3 H228590 6.832 0.705 0.484 -0.4594 -0.7296 0.9619 + 2011TIP3 OH228591 1.819 5.664 2.129 -0.0838 0.2477 -0.5739 + 2011TIP3 H128592 1.869 5.597 2.082 -0.5864 0.9016 -2.1134 + 2011TIP3 H228593 1.814 5.632 2.219 2.2074 -0.3336 -0.5974 + 2012TIP3 OH228594 0.759 4.833 8.828 -0.2150 -0.3369 0.5044 + 2012TIP3 H128595 0.745 4.868 8.740 -0.2838 -1.8966 -0.1347 + 2012TIP3 H228596 0.773 4.911 8.882 -0.8148 0.6948 -0.7523 + 2013TIP3 OH228597 4.550 6.000 1.209 0.2751 -0.1668 -0.5236 + 2013TIP3 H128598 4.644 6.011 1.194 0.2239 0.0078 -0.7202 + 2013TIP3 H228599 4.541 6.001 1.304 0.3286 1.0583 -0.5142 + 2014TIP3 OH228600 4.388 7.025 8.291 -0.6625 -0.2439 -0.1610 + 2014TIP3 H128601 4.402 7.073 8.373 0.9787 0.8662 -1.0347 + 2014TIP3 H228602 4.315 6.966 8.310 -1.8098 1.5678 1.4028 + 2015TIP3 OH228603 6.304 6.875 3.370 -0.0261 -0.3664 -0.4590 + 2015TIP3 H128604 6.334 6.853 3.458 0.1726 -0.8487 -0.6474 + 2015TIP3 H228605 6.253 6.800 3.341 2.0235 -1.3608 -1.7451 + 2016TIP3 OH228606 0.385 6.659 7.897 0.0204 -0.1078 -0.3957 + 2016TIP3 H128607 0.324 6.708 7.842 1.6815 0.4397 -1.8179 + 2016TIP3 H228608 0.367 6.567 7.877 -0.8603 0.0034 -0.1793 + 2017TIP3 OH228609 0.998 1.511 9.390 -0.5018 0.6765 0.0738 + 2017TIP3 H128610 1.039 1.429 9.365 -0.2506 0.5846 0.7565 + 2017TIP3 H228611 0.990 1.560 9.308 2.5987 1.4413 0.0811 + 2018TIP3 OH228612 7.298 4.227 8.807 -0.2376 -0.6449 0.0657 + 2018TIP3 H128613 7.360 4.164 8.770 0.8791 0.2063 0.4595 + 2018TIP3 H228614 7.227 4.172 8.840 -0.1116 -1.5785 -1.1312 + 2019TIP3 OH228615 6.172 1.233 2.310 0.2137 0.4794 -0.4243 + 2019TIP3 H128616 6.197 1.320 2.280 0.3351 0.0587 -1.5616 + 2019TIP3 H228617 6.086 1.217 2.270 0.1112 0.1471 -0.0782 + 2020TIP3 OH228618 1.457 4.998 8.071 -0.1593 0.2216 -0.4010 + 2020TIP3 H128619 1.472 4.911 8.032 -1.2811 0.1796 -0.8064 + 2020TIP3 H228620 1.527 5.008 8.135 0.1599 -0.8725 -0.5439 + 2021TIP3 OH228621 6.607 2.095 2.735 0.4866 -0.0637 0.4972 + 2021TIP3 H128622 6.581 2.132 2.819 -1.2945 1.5231 -0.6367 + 2021TIP3 H228623 6.650 2.168 2.690 -0.9935 -0.0130 -0.9281 + 2022TIP3 OH228624 2.719 3.428 7.582 0.1565 0.0881 -0.4526 + 2022TIP3 H128625 2.721 3.465 7.494 0.2517 -1.2147 -1.0198 + 2022TIP3 H228626 2.654 3.359 7.578 0.1105 0.0521 0.5321 + 2023TIP3 OH228627 1.923 6.406 7.701 -0.8439 0.6148 -0.1506 + 2023TIP3 H128628 1.854 6.351 7.665 -1.9601 1.2856 0.8965 + 2023TIP3 H228629 1.926 6.481 7.641 -0.7438 0.3950 -0.4229 + 2024TIP3 OH228630 7.466 2.048 8.550 -0.0877 0.3372 0.0805 + 2024TIP3 H128631 7.500 1.988 8.484 0.5405 -1.0490 1.5796 + 2024TIP3 H228632 7.539 2.058 8.612 -1.8269 -1.6459 2.6697 + 2025TIP3 OH228633 1.419 3.592 3.139 0.4345 -0.6586 0.0149 + 2025TIP3 H128634 1.420 3.514 3.084 -0.0554 -1.0224 0.5268 + 2025TIP3 H228635 1.329 3.600 3.169 0.4785 0.1041 -0.0244 + 2026TIP3 OH228636 5.126 5.744 2.247 0.2284 -0.1908 0.0276 + 2026TIP3 H128637 5.085 5.695 2.176 -0.9106 1.8068 -0.8112 + 2026TIP3 H228638 5.133 5.682 2.319 -0.0469 -1.8594 -1.3259 + 2027TIP3 OH228639 4.295 3.865 8.482 -0.2761 -0.2618 0.0032 + 2027TIP3 H128640 4.309 3.826 8.396 2.4124 0.9707 -0.2140 + 2027TIP3 H228641 4.307 3.792 8.543 -0.7698 -0.8592 -0.5969 + 2028TIP3 OH228642 0.129 0.154 0.116 -0.0677 -0.0734 -0.2622 + 2028TIP3 H128643 0.092 0.155 0.205 0.3036 -0.3510 -0.1061 + 2028TIP3 H228644 0.214 0.112 0.126 0.9775 1.9307 -0.3539 + 2029TIP3 OH228645 1.243 6.444 8.033 -0.4209 -0.2663 -0.1758 + 2029TIP3 H128646 1.336 6.438 8.054 0.0134 -1.7480 -2.2885 + 2029TIP3 H228647 1.240 6.477 7.944 -1.8498 -1.4838 -0.6221 + 2030TIP3 OH228648 2.474 3.088 2.546 -0.7969 0.1801 -0.3025 + 2030TIP3 H128649 2.511 3.010 2.502 1.8285 0.5008 1.1352 + 2030TIP3 H228650 2.422 3.052 2.618 -0.7586 -0.2627 -0.4881 + 2031TIP3 OH228651 1.777 0.222 8.820 -0.7255 -0.7757 -0.3913 + 2031TIP3 H128652 1.753 0.212 8.727 0.4952 0.1005 -0.8297 + 2031TIP3 H228653 1.858 0.173 8.829 -0.4939 -0.3152 0.0608 + 2032TIP3 OH228654 7.400 2.587 0.848 -0.3520 0.1492 0.0051 + 2032TIP3 H128655 7.379 2.541 0.930 1.4576 -0.2953 0.2616 + 2032TIP3 H228656 7.330 2.560 0.788 -1.4951 0.1702 1.2688 + 2033TIP3 OH228657 6.238 5.190 8.607 -0.1693 0.1381 -0.2940 + 2033TIP3 H128658 6.272 5.279 8.609 0.6210 0.0188 -3.4545 + 2033TIP3 H228659 6.145 5.200 8.589 -0.2946 0.3065 0.4044 + 2034TIP3 OH228660 5.473 3.927 7.285 0.3854 0.7484 0.3113 + 2034TIP3 H128661 5.456 3.946 7.193 -1.5380 0.6309 0.6112 + 2034TIP3 H228662 5.396 3.879 7.315 0.4312 1.7704 2.2782 + 2035TIP3 OH228663 5.370 2.333 2.642 0.7317 0.9892 -0.3541 + 2035TIP3 H128664 5.325 2.298 2.565 -0.3632 -0.4493 0.9029 + 2035TIP3 H228665 5.463 2.325 2.621 0.4617 1.2976 -1.7971 + 2036TIP3 OH228666 4.561 1.027 7.640 0.2293 0.1108 -0.6217 + 2036TIP3 H128667 4.465 1.021 7.645 -0.1137 3.2486 -1.6629 + 2036TIP3 H228668 4.581 1.012 7.548 0.5373 1.1398 -0.7351 + 2037TIP3 OH228669 3.709 2.640 0.620 -0.5243 0.7320 -0.2390 + 2037TIP3 H128670 3.779 2.647 0.686 -0.9476 -0.5976 0.3806 + 2037TIP3 H228671 3.628 2.645 0.670 -0.9077 -3.6919 -0.0937 + 2038TIP3 OH228672 5.364 6.433 0.784 -0.1941 -0.2688 0.2145 + 2038TIP3 H128673 5.311 6.476 0.851 0.3578 0.1904 0.3610 + 2038TIP3 H228674 5.332 6.471 0.701 -0.2868 -0.2032 0.2793 + 2039TIP3 OH228675 2.980 1.277 2.946 0.1230 0.7233 0.2782 + 2039TIP3 H128676 2.948 1.257 3.034 0.4509 0.6864 0.3896 + 2039TIP3 H228677 3.075 1.283 2.956 0.1158 1.3436 0.0521 + 2040TIP3 OH228678 0.886 5.761 9.425 -0.4605 -0.3554 -0.7656 + 2040TIP3 H128679 0.818 5.826 9.409 -0.2029 -0.3686 -1.9744 + 2040TIP3 H228680 0.857 5.715 9.504 -1.0626 0.6617 -0.3824 + 2041TIP3 OH228681 2.334 3.434 0.452 0.4193 0.1393 -0.4966 + 2041TIP3 H128682 2.393 3.436 0.528 -1.7802 -1.0081 1.3637 + 2041TIP3 H228683 2.315 3.341 0.439 -1.6908 0.5190 -0.4045 + 2042TIP3 OH228684 3.700 7.223 9.833 0.6263 -0.2081 0.4869 + 2042TIP3 H128685 3.678 7.134 9.807 -0.1370 0.1823 -0.2254 + 2042TIP3 H228686 3.672 7.228 9.924 -0.5056 -0.3130 0.1600 + 2043TIP3 OH228687 6.380 5.090 0.575 -0.1958 0.3270 0.0469 + 2043TIP3 H128688 6.340 5.024 0.519 -0.0200 1.4660 -1.5019 + 2043TIP3 H228689 6.449 5.129 0.521 0.7388 0.7311 1.4577 + 2044TIP3 OH228690 7.006 4.482 0.809 -0.5133 -0.2705 -0.5129 + 2044TIP3 H128691 6.949 4.559 0.814 0.3526 0.3904 -0.6891 + 2044TIP3 H228692 6.964 4.419 0.867 0.1074 1.2293 1.7099 + 2045TIP3 OH228693 5.752 7.375 8.817 0.6777 -0.2626 0.4884 + 2045TIP3 H128694 5.802 7.322 8.879 -0.5406 -0.8515 1.0027 + 2045TIP3 H228695 5.742 7.459 8.861 2.3325 0.3157 -0.1879 + 2046TIP3 OH228696 2.103 4.465 6.824 -1.0264 -0.5230 0.2493 + 2046TIP3 H128697 2.052 4.495 6.900 -1.2833 -1.1575 0.3341 + 2046TIP3 H228698 2.095 4.370 6.826 0.2841 -0.6407 0.3345 + 2047TIP3 OH228699 3.074 4.621 8.383 0.5749 -0.4104 0.0735 + 2047TIP3 H128700 3.036 4.538 8.356 0.1188 -0.1541 -0.0832 + 2047TIP3 H228701 3.003 4.685 8.371 -0.0966 -0.4593 3.1154 + 2048TIP3 OH228702 0.758 5.127 0.768 -0.2107 -0.1203 0.1553 + 2048TIP3 H128703 0.708 5.179 0.831 2.1598 -0.3555 2.3756 + 2048TIP3 H228704 0.845 5.168 0.766 0.5244 -1.6361 -1.1024 + 2049TIP3 OH228705 1.627 7.403 8.856 0.6950 0.2403 -0.7124 + 2049TIP3 H128706 1.583 7.488 8.855 -1.9520 -0.9618 1.4910 + 2049TIP3 H228707 1.683 7.405 8.934 -0.4536 -0.4730 0.1589 + 2050TIP3 OH228708 6.954 1.265 8.961 -0.6643 -0.7705 -0.8240 + 2050TIP3 H128709 7.021 1.284 8.895 -1.0811 -0.2414 -1.0985 + 2050TIP3 H228710 6.881 1.229 8.910 -0.6635 -1.1828 -0.5438 + 2051TIP3 OH228711 6.023 5.143 8.078 -0.3224 0.3548 -0.1866 + 2051TIP3 H128712 5.984 5.178 7.998 -2.1644 0.9010 0.8715 + 2051TIP3 H228713 6.096 5.202 8.097 -0.0478 0.3917 -1.2927 + 2052TIP3 OH228714 0.229 1.741 1.070 -0.7531 0.2124 -0.5288 + 2052TIP3 H128715 0.266 1.685 1.002 -3.2775 -1.5046 -0.6212 + 2052TIP3 H228716 0.164 1.686 1.114 -0.2038 1.7007 2.4027 + 2053TIP3 OH228717 3.058 1.882 9.004 0.3354 -0.1511 0.4082 + 2053TIP3 H128718 3.096 1.857 9.088 -0.0947 -0.6884 0.4426 + 2053TIP3 H228719 3.109 1.833 8.939 0.5789 0.1598 0.3629 + 2054TIP3 OH228720 2.010 1.308 3.110 0.1912 0.2435 0.2794 + 2054TIP3 H128721 2.104 1.291 3.105 -0.3183 -2.8307 -0.5934 + 2054TIP3 H228722 1.996 1.381 3.049 1.9200 0.4916 0.1232 + 2055TIP3 OH228723 6.570 5.023 9.782 -0.1103 -0.0668 0.5745 + 2055TIP3 H128724 6.657 4.988 9.762 0.2290 0.5728 0.9147 + 2055TIP3 H228725 6.511 4.971 9.727 0.5799 0.1502 -0.3966 + 2056TIP3 OH228726 3.202 1.682 6.402 -0.1448 0.0039 0.4612 + 2056TIP3 H128727 3.190 1.775 6.382 -0.3750 -0.1761 -0.2735 + 2056TIP3 H228728 3.277 1.655 6.349 -0.6309 -0.4309 -0.0244 + 2057TIP3 OH228729 3.246 3.610 0.459 -0.0059 0.2633 -0.0973 + 2057TIP3 H128730 3.152 3.597 0.452 0.1002 -0.6253 0.0465 + 2057TIP3 H228731 3.258 3.658 0.541 -0.3798 1.0082 -0.4698 + 2058TIP3 OH228732 7.216 7.509 9.266 0.3911 -0.0122 0.0798 + 2058TIP3 H128733 7.305 7.481 9.286 -0.2655 -0.3321 3.0298 + 2058TIP3 H228734 7.181 7.439 9.210 1.7842 -0.1491 -0.6551 + 2059TIP3 OH228735 3.433 3.661 8.109 0.4680 0.3716 0.1401 + 2059TIP3 H128736 3.461 3.588 8.053 2.0145 1.5088 -0.6635 + 2059TIP3 H228737 3.367 3.624 8.166 0.0964 -1.2774 -1.2871 + 2060TIP3 OH228738 0.981 4.879 9.452 -0.4419 -0.0603 -0.3414 + 2060TIP3 H128739 1.041 4.847 9.519 1.0810 2.3681 -0.4558 + 2060TIP3 H228740 0.900 4.898 9.499 -0.5804 -1.6866 0.1278 + 2061TIP3 OH228741 1.156 3.939 8.115 -0.1754 -0.3720 -0.4400 + 2061TIP3 H128742 1.108 3.978 8.188 -0.7299 -0.7204 -0.6057 + 2061TIP3 H228743 1.118 3.851 8.107 0.0583 -0.4238 -0.9854 + 2062TIP3 OH228744 5.729 3.177 7.395 -0.5391 -0.2037 0.0165 + 2062TIP3 H128745 5.717 3.165 7.301 -0.5473 -1.0009 0.1148 + 2062TIP3 H228746 5.817 3.144 7.413 -1.2355 -1.8942 0.5819 + 2063TIP3 OH228747 3.818 6.068 1.769 -0.0911 0.1350 -0.7515 + 2063TIP3 H128748 3.760 6.143 1.754 -0.5116 0.1089 0.5925 + 2063TIP3 H228749 3.903 6.096 1.736 -0.6603 0.5114 -1.9374 + 2064TIP3 OH228750 1.641 4.264 8.371 0.1062 -0.1330 0.0237 + 2064TIP3 H128751 1.562 4.220 8.402 -0.7050 1.0784 -0.2624 + 2064TIP3 H228752 1.663 4.219 8.290 0.4145 -1.2549 0.7086 + 2065TIP3 OH228753 3.358 6.745 3.203 -0.2184 -0.4936 0.9613 + 2065TIP3 H128754 3.439 6.753 3.153 1.1552 0.9243 3.2549 + 2065TIP3 H228755 3.383 6.701 3.284 -1.6085 0.5566 2.0106 + 2066TIP3 OH228756 6.577 1.015 9.833 -0.0050 0.2259 -0.2299 + 2066TIP3 H128757 6.494 1.055 9.808 -0.5399 -0.9021 -0.3532 + 2066TIP3 H228758 6.608 1.066 9.908 -1.5274 -0.1776 0.7269 + 2067TIP3 OH228759 1.794 1.941 2.356 0.1300 -0.2626 -0.0870 + 2067TIP3 H128760 1.851 1.924 2.432 0.2142 -0.9287 -0.2856 + 2067TIP3 H228761 1.721 1.990 2.392 0.1889 -0.5340 0.4264 + 2068TIP3 OH228762 0.479 1.208 9.201 0.0374 -0.6865 -0.5542 + 2068TIP3 H128763 0.415 1.179 9.136 -0.6092 -0.8928 0.1504 + 2068TIP3 H228764 0.551 1.245 9.150 -0.7519 -0.2254 -1.3644 + 2069TIP3 OH228765 1.636 2.901 1.896 -0.8298 -0.2723 0.3169 + 2069TIP3 H128766 1.548 2.901 1.933 -1.1303 2.8015 -0.1743 + 2069TIP3 H228767 1.631 2.958 1.820 1.6641 0.3556 0.5166 + 2070TIP3 OH228768 0.800 3.986 0.325 0.2208 0.1481 0.3852 + 2070TIP3 H128769 0.879 4.040 0.315 0.9790 -1.1413 -1.0446 + 2070TIP3 H228770 0.827 3.899 0.296 -0.9334 -1.0768 2.7480 + 2071TIP3 OH228771 4.713 4.431 8.213 0.4226 0.1094 -0.1556 + 2071TIP3 H128772 4.648 4.502 8.209 0.8130 0.4788 -0.0072 + 2071TIP3 H228773 4.704 4.386 8.129 -0.3594 -0.1439 0.0553 + 2072TIP3 OH228774 5.921 4.899 2.424 -0.3452 0.1458 -0.2613 + 2072TIP3 H128775 5.829 4.883 2.404 -0.0156 0.9833 -2.7605 + 2072TIP3 H228776 5.921 4.988 2.461 -0.7755 -0.8432 2.3419 + 2073TIP3 OH228777 2.732 2.819 1.788 0.8640 0.2494 0.0436 + 2073TIP3 H128778 2.658 2.768 1.754 2.7255 -2.8335 0.1975 + 2073TIP3 H228779 2.788 2.834 1.712 0.7508 1.3786 0.1667 + 2074TIP3 OH228780 5.560 3.763 8.186 -0.4100 -0.1013 -0.2970 + 2074TIP3 H128781 5.504 3.837 8.163 1.0248 0.9304 -0.5790 + 2074TIP3 H228782 5.642 3.802 8.215 0.2803 -1.5751 -0.1592 + 2075TIP3 OH228783 0.412 3.350 1.482 0.3554 0.5914 0.3782 + 2075TIP3 H128784 0.410 3.264 1.440 0.0681 0.3765 0.8201 + 2075TIP3 H228785 0.503 3.380 1.473 0.3285 0.4835 -0.2559 + 2076TIP3 OH228786 6.427 3.555 8.340 0.2167 -0.7460 0.1724 + 2076TIP3 H128787 6.504 3.499 8.329 -0.1502 -1.4703 1.1251 + 2076TIP3 H228788 6.379 3.547 8.258 1.0107 -0.4991 -0.3286 + 2077TIP3 OH228789 4.068 4.108 8.995 -0.4773 0.6743 0.7427 + 2077TIP3 H128790 4.036 4.088 8.907 -1.2789 1.5432 0.8270 + 2077TIP3 H228791 3.994 4.090 9.053 -0.1156 0.5901 1.1929 + 2078TIP3 OH228792 3.303 5.092 2.361 0.2529 0.8104 0.1193 + 2078TIP3 H128793 3.352 5.167 2.328 0.7357 0.2352 -0.5146 + 2078TIP3 H228794 3.351 5.064 2.439 0.6477 0.5736 -0.1992 + 2079TIP3 OH228795 4.127 4.973 3.227 0.0125 0.8996 -0.3157 + 2079TIP3 H128796 4.188 4.946 3.295 -1.0236 0.7163 0.5801 + 2079TIP3 H228797 4.152 4.921 3.151 -0.4732 -0.9481 0.7084 + 2080TIP3 OH228798 0.542 1.874 8.998 -0.1174 0.2563 -0.2577 + 2080TIP3 H128799 0.559 1.913 9.083 -1.2300 3.1193 -1.2276 + 2080TIP3 H228800 0.627 1.844 8.968 1.2528 3.4753 -0.0405 + 2081TIP3 OH228801 0.903 6.591 9.666 -0.2680 -0.0703 0.0241 + 2081TIP3 H128802 0.976 6.555 9.717 -1.5189 -1.3971 0.9804 + 2081TIP3 H228803 0.854 6.644 9.729 0.7722 2.2702 -1.0353 + 2082TIP3 OH228804 2.588 7.171 6.694 -0.3534 0.2421 -0.2764 + 2082TIP3 H128805 2.574 7.259 6.728 -0.2943 0.1559 -0.0274 + 2082TIP3 H228806 2.502 7.129 6.701 0.4758 -1.1776 3.7905 + 2083TIP3 OH228807 3.666 2.875 9.631 -0.0811 0.7771 -0.1572 + 2083TIP3 H128808 3.631 2.910 9.550 2.0939 0.9162 -1.1106 + 2083TIP3 H228809 3.687 2.952 9.684 0.1946 0.7577 -0.2350 + 2084TIP3 OH228810 3.068 2.037 7.870 0.2203 -0.2412 -0.0850 + 2084TIP3 H128811 3.055 1.963 7.810 -0.8270 -0.3241 0.2289 + 2084TIP3 H228812 3.041 2.114 7.819 -1.1909 -0.3679 0.4265 + 2085TIP3 OH228813 2.597 6.292 7.605 0.2340 0.3669 0.2298 + 2085TIP3 H128814 2.598 6.254 7.693 1.9035 0.2758 0.2074 + 2085TIP3 H228815 2.690 6.302 7.582 -0.1629 0.4163 -1.5137 + 2086TIP3 OH228816 0.617 4.161 0.681 -0.0910 0.7819 0.1194 + 2086TIP3 H128817 0.563 4.109 0.621 -0.2624 0.8550 0.2078 + 2086TIP3 H228818 0.702 4.116 0.682 -0.9434 -0.9541 2.0724 + 2087TIP3 OH228819 6.375 6.940 8.019 0.4286 0.5498 -0.1409 + 2087TIP3 H128820 6.287 6.935 7.984 0.0502 -1.0643 0.9264 + 2087TIP3 H228821 6.369 7.004 8.091 -0.1029 -0.1793 0.4833 + 2088TIP3 OH228822 4.045 7.152 7.463 -0.2315 -0.1189 0.1604 + 2088TIP3 H128823 4.118 7.096 7.492 -0.3838 -0.8095 -0.7173 + 2088TIP3 H228824 3.995 7.169 7.542 -0.6884 -2.0050 0.3372 + 2089TIP3 OH228825 0.178 6.218 9.650 -0.2615 -0.1619 0.4341 + 2089TIP3 H128826 0.142 6.302 9.677 -0.4353 -0.3905 0.9396 + 2089TIP3 H228827 0.193 6.227 9.556 0.2083 0.6081 0.5711 + 2090TIP3 OH228828 5.985 7.292 2.682 1.0213 -0.3461 -0.2640 + 2090TIP3 H128829 6.016 7.244 2.606 1.4561 -1.6700 0.7147 + 2090TIP3 H228830 5.992 7.230 2.755 -0.2270 0.5784 0.7069 + 2091TIP3 OH228831 2.284 4.597 0.775 0.6350 0.5734 0.0847 + 2091TIP3 H128832 2.330 4.546 0.709 2.6029 1.1269 0.9533 + 2091TIP3 H228833 2.221 4.650 0.725 0.5131 -0.6241 -1.0843 + 2092TIP3 OH228834 2.628 0.870 7.353 -0.6111 -0.7927 -0.3729 + 2092TIP3 H128835 2.579 0.834 7.279 -0.3756 -1.5533 -0.1655 + 2092TIP3 H228836 2.603 0.816 7.428 -3.6699 2.1471 1.0038 + 2093TIP3 OH228837 6.813 5.172 1.040 -0.2169 -0.1114 -0.1846 + 2093TIP3 H128838 6.826 5.252 0.990 -2.0255 -0.7223 -1.7086 + 2093TIP3 H228839 6.749 5.196 1.107 -1.6362 -0.5224 -1.3554 + 2094TIP3 OH228840 2.414 4.978 2.657 -0.1841 0.3304 -0.0095 + 2094TIP3 H128841 2.397 5.045 2.723 -0.9381 0.8596 -0.7353 + 2094TIP3 H228842 2.471 4.915 2.702 0.1200 1.1867 0.8334 + 2095TIP3 OH228843 3.420 5.404 8.657 -0.0153 0.0240 0.2200 + 2095TIP3 H128844 3.371 5.422 8.738 -1.4443 -1.1482 -0.3428 + 2095TIP3 H228845 3.382 5.465 8.593 0.5121 0.3434 0.2067 + 2096TIP3 OH228846 6.251 2.321 1.417 -0.8619 -0.8526 -0.3979 + 2096TIP3 H128847 6.320 2.256 1.403 0.1576 -0.4511 2.1122 + 2096TIP3 H228848 6.192 2.279 1.480 -0.9926 0.0728 0.1103 + 2097TIP3 OH228849 2.887 6.806 7.847 0.2750 -0.2363 -0.0775 + 2097TIP3 H128850 2.967 6.753 7.838 -1.6938 -3.5532 0.2732 + 2097TIP3 H228851 2.818 6.751 7.810 -1.9523 2.3839 -0.1264 + 2098TIP3 OH228852 5.375 1.270 2.560 -0.1733 -0.1144 0.1050 + 2098TIP3 H128853 5.375 1.177 2.584 0.0971 0.2651 1.6985 + 2098TIP3 H228854 5.375 1.270 2.465 -0.7584 -1.7532 0.0690 + 2099TIP3 OH228855 5.006 4.613 8.860 -0.0942 0.2640 -0.1784 + 2099TIP3 H128856 4.942 4.675 8.895 -1.4628 1.3361 -4.0492 + 2099TIP3 H228857 5.091 4.646 8.891 -1.1314 -0.2838 3.7727 + 2100TIP3 OH228858 6.209 6.596 9.702 0.0182 0.6662 0.1203 + 2100TIP3 H128859 6.211 6.653 9.625 -0.4130 1.4553 0.6752 + 2100TIP3 H228860 6.160 6.646 9.768 1.4917 0.5888 1.3512 + 2101TIP3 OH228861 2.900 3.169 0.101 0.1051 -0.2685 -0.1874 + 2101TIP3 H128862 2.867 3.185 0.190 0.4154 -0.5682 -0.0169 + 2101TIP3 H228863 2.881 3.077 0.084 -0.6014 -0.0299 -0.7110 + 2102TIP3 OH228864 1.784 5.572 0.805 0.0451 0.1833 0.5317 + 2102TIP3 H128865 1.724 5.643 0.781 -1.0885 -0.6102 0.9116 + 2102TIP3 H228866 1.840 5.611 0.872 -0.5447 0.7348 0.7234 + 2103TIP3 OH228867 0.312 7.394 2.017 -0.6289 -0.1522 -0.1453 + 2103TIP3 H128868 0.281 7.415 1.928 0.8545 -0.6429 -0.8087 + 2103TIP3 H228869 0.373 7.323 2.004 1.4107 1.3009 0.9964 + 2104TIP3 OH228870 5.959 5.054 0.885 0.3636 0.1556 0.4116 + 2104TIP3 H128871 5.976 5.038 0.793 1.9142 1.1528 0.4861 + 2104TIP3 H228872 5.897 5.127 0.886 0.8762 0.6014 0.1460 + 2105TIP3 OH228873 3.098 2.821 0.678 -0.0687 0.2511 -1.3715 + 2105TIP3 H128874 3.185 2.788 0.699 0.1057 1.3865 -0.1812 + 2105TIP3 H228875 3.044 2.743 0.668 0.4955 -0.4377 0.5669 + 2106TIP3 OH228876 3.701 0.731 8.927 0.1690 0.5229 -0.7301 + 2106TIP3 H128877 3.616 0.700 8.960 0.7527 -2.0994 -1.4680 + 2106TIP3 H228878 3.719 0.675 8.851 2.4985 1.0945 -0.6671 + 2107TIP3 OH228879 7.493 0.029 7.479 -0.1765 0.1711 -0.1046 + 2107TIP3 H128880 7.411 0.017 7.432 -0.3936 -0.7745 0.4886 + 2107TIP3 H228881 7.480 -0.014 7.564 0.4705 1.1766 0.5354 + 2108TIP3 OH228882 5.567 6.489 1.778 -0.2288 0.2314 -0.0960 + 2108TIP3 H128883 5.480 6.453 1.759 0.2271 -1.5711 1.0142 + 2108TIP3 H228884 5.550 6.581 1.800 -1.7768 0.0626 -0.4587 + 2109TIP3 OH228885 6.570 1.417 0.857 0.2773 0.2694 -0.0446 + 2109TIP3 H128886 6.575 1.329 0.820 -1.4812 -0.8137 2.0322 + 2109TIP3 H228887 6.480 1.445 0.840 0.7721 1.6617 -0.5605 + 2110TIP3 OH228888 2.062 2.098 7.555 0.0344 -0.0323 -0.0229 + 2110TIP3 H128889 2.032 2.166 7.494 -0.8905 0.2090 0.6807 + 2110TIP3 H228890 2.036 2.015 7.513 -0.6909 0.1362 0.0921 + 2111TIP3 OH228891 5.964 4.721 9.737 0.5030 0.3437 -0.1082 + 2111TIP3 H128892 6.027 4.765 9.794 1.7591 -1.5545 0.0467 + 2111TIP3 H228893 5.894 4.694 9.796 -0.0619 1.6987 -0.1343 + 2112TIP3 OH228894 1.888 6.417 2.713 -0.2725 0.8325 0.0724 + 2112TIP3 H128895 1.904 6.323 2.706 -0.1771 0.8506 0.0471 + 2112TIP3 H228896 1.975 6.455 2.729 -0.0124 1.0811 -1.6595 + 2113TIP3 OH228897 1.879 6.857 0.845 -0.1384 0.1899 -0.0132 + 2113TIP3 H128898 1.925 6.876 0.927 0.2840 -1.4882 0.1663 + 2113TIP3 H228899 1.939 6.886 0.776 -0.5448 1.7148 0.2373 + 2114TIP3 OH228900 4.471 2.860 7.505 0.0799 -0.6467 0.3428 + 2114TIP3 H128901 4.542 2.861 7.442 -0.4747 -0.0354 -0.2952 + 2114TIP3 H228902 4.392 2.853 7.452 -0.4548 0.7520 0.8977 + 2115TIP3 OH228903 2.358 2.888 9.636 0.0031 0.1065 -0.1909 + 2115TIP3 H128904 2.413 2.843 9.701 -1.1804 -1.1800 -0.0016 + 2115TIP3 H228905 2.398 2.974 9.625 2.5122 -1.0482 -0.7048 + 2116TIP3 OH228906 2.522 5.814 0.016 0.7267 0.0699 -0.1581 + 2116TIP3 H128907 2.460 5.820 0.089 1.0047 -2.1003 0.3414 + 2116TIP3 H228908 2.470 5.775 -0.055 0.8121 0.8965 -0.6825 + 2117TIP3 OH228909 6.763 1.569 7.629 -0.6044 0.1701 0.4011 + 2117TIP3 H128910 6.767 1.601 7.539 -0.3294 0.2068 0.4271 + 2117TIP3 H228911 6.844 1.520 7.641 0.0104 1.2966 1.0540 + 2118TIP3 OH228912 7.206 0.999 2.040 -0.4915 -0.5322 0.4328 + 2118TIP3 H128913 7.141 1.046 1.987 0.6163 -0.7318 -1.1768 + 2118TIP3 H228914 7.225 1.059 2.113 -2.0634 -0.2494 0.6373 + 2119TIP3 OH228915 4.584 6.271 8.111 0.2965 0.0271 -0.3370 + 2119TIP3 H128916 4.535 6.318 8.178 -0.6229 1.2873 -1.8416 + 2119TIP3 H228917 4.558 6.180 8.122 -0.2403 0.2893 0.6724 + 2120TIP3 OH228918 5.723 3.927 9.830 0.8941 0.4998 0.4041 + 2120TIP3 H128919 5.667 3.997 9.862 2.0482 2.1027 -0.8962 + 2120TIP3 H228920 5.662 3.858 9.804 -0.5144 2.0935 -0.7954 + 2121TIP3 OH228921 4.506 1.877 1.720 -0.4266 -0.7541 0.3867 + 2121TIP3 H128922 4.528 1.963 1.683 0.4552 -0.6005 1.2238 + 2121TIP3 H228923 4.469 1.828 1.646 0.2426 -0.0869 -0.4142 + 2122TIP3 OH228924 3.467 1.868 9.836 0.5573 -0.7492 -0.4100 + 2122TIP3 H128925 3.442 1.807 9.767 -0.6500 -0.3731 -0.3314 + 2122TIP3 H228926 3.440 1.826 9.918 1.9645 -1.1865 -0.1404 + 2123TIP3 OH228927 1.706 5.966 2.042 0.0601 0.4428 0.2349 + 2123TIP3 H128928 1.688 6.049 2.085 0.7271 0.9151 -0.3830 + 2123TIP3 H228929 1.788 5.935 2.083 1.2818 1.4007 -1.3578 + 2124TIP3 OH228930 3.313 3.506 9.034 -0.0984 -0.1933 -0.3022 + 2124TIP3 H128931 3.228 3.462 9.035 1.0261 -2.5643 -0.3024 + 2124TIP3 H228932 3.314 3.559 9.113 -0.8876 -1.6241 0.7119 + 2125TIP3 OH228933 2.123 0.185 0.460 -0.5961 0.7884 -0.0146 + 2125TIP3 H128934 2.177 0.118 0.502 -0.7377 0.4888 -0.3089 + 2125TIP3 H228935 2.151 0.185 0.369 -0.8211 0.9070 -0.0845 + 2126TIP3 OH228936 3.000 3.081 1.662 -0.1857 0.3682 -0.0490 + 2126TIP3 H128937 2.964 3.007 1.613 0.0716 -0.4893 1.0114 + 2126TIP3 H228938 3.046 3.041 1.736 -2.3425 1.6231 2.1232 + 2127TIP3 OH228939 2.393 2.831 0.721 0.3665 -0.5547 0.1629 + 2127TIP3 H128940 2.449 2.908 0.717 0.2303 -0.5121 -2.6426 + 2127TIP3 H228941 2.452 2.757 0.706 -0.0042 -0.6836 -0.7119 + 2128TIP3 OH228942 0.005 7.152 7.872 -0.5403 -0.2182 -0.6956 + 2128TIP3 H128943 -0.079 7.126 7.835 -0.7916 1.1953 -1.1725 + 2128TIP3 H228944 0.070 7.117 7.811 -0.9077 1.0751 -1.8755 + 2129TIP3 OH228945 3.750 6.354 0.798 -0.2430 0.3456 0.1910 + 2129TIP3 H128946 3.747 6.432 0.854 -3.3414 1.1040 -0.8223 + 2129TIP3 H228947 3.728 6.282 0.856 0.2869 0.5550 0.6649 + 2130TIP3 OH228948 4.242 3.357 1.153 -0.1999 0.0100 0.5245 + 2130TIP3 H128949 4.314 3.330 1.096 -1.1228 1.6976 -1.6048 + 2130TIP3 H228950 4.260 3.450 1.170 -2.0132 0.5704 -0.3757 + 2131TIP3 OH228951 1.407 5.712 8.765 0.2091 0.7380 -0.2578 + 2131TIP3 H128952 1.323 5.757 8.753 -0.4279 -0.0272 1.0851 + 2131TIP3 H228953 1.459 5.773 8.817 0.2591 0.9525 -0.5582 + 2132TIP3 OH228954 3.106 5.159 7.770 0.4437 0.0289 0.0737 + 2132TIP3 H128955 3.129 5.083 7.718 -0.0216 -0.2304 0.2416 + 2132TIP3 H228956 3.017 5.181 7.744 0.9175 1.1394 -0.7078 + 2133TIP3 OH228957 5.581 5.914 1.008 -0.4328 0.1086 -0.6226 + 2133TIP3 H128958 5.649 5.955 0.955 -0.7468 1.6704 0.1292 + 2133TIP3 H228959 5.526 5.868 0.944 -1.1756 2.4572 -1.7901 + 2134TIP3 OH228960 2.810 2.508 1.154 0.0762 0.4374 0.0468 + 2134TIP3 H128961 2.761 2.495 1.235 -1.0798 0.2824 -0.6562 + 2134TIP3 H228962 2.764 2.580 1.110 0.1810 -0.0356 -0.8531 + 2135TIP3 OH228963 4.173 5.965 2.488 -0.8121 0.0873 0.0309 + 2135TIP3 H128964 4.216 5.953 2.403 2.3221 1.0244 1.3212 + 2135TIP3 H228965 4.192 6.056 2.511 -1.0383 -0.3336 2.0028 + 2136TIP3 OH228966 0.338 5.646 0.912 0.0656 -0.2260 -0.0667 + 2136TIP3 H128967 0.255 5.616 0.950 -0.3127 2.0924 1.1520 + 2136TIP3 H228968 0.317 5.731 0.873 1.0104 -1.4177 -3.4588 + 2137TIP3 OH228969 6.981 5.617 6.344 0.4568 0.5224 -0.1030 + 2137TIP3 H128970 6.965 5.601 6.437 -1.6881 2.3857 -0.0753 + 2137TIP3 H228971 6.896 5.603 6.302 1.2340 0.3581 -1.6990 + 2138TIP3 OH228972 5.856 2.917 0.538 -0.2390 0.0077 0.2749 + 2138TIP3 H128973 5.866 2.851 0.606 0.1179 -0.0655 0.1559 + 2138TIP3 H228974 5.777 2.965 0.562 -1.8431 -1.8801 -0.8311 + 2139TIP3 OH228975 1.194 1.696 8.234 -0.2738 -0.8434 -0.0633 + 2139TIP3 H128976 1.183 1.728 8.144 -1.4335 1.0814 0.6909 + 2139TIP3 H228977 1.288 1.696 8.248 -0.1100 -0.5060 -1.0707 + 2140TIP3 OH228978 6.840 7.074 1.037 0.0243 -0.3346 0.2964 + 2140TIP3 H128979 6.929 7.087 1.004 0.7580 0.7825 2.5139 + 2140TIP3 H228980 6.785 7.128 0.979 0.9991 0.2144 -0.1342 + 2141TIP3 OH228981 5.818 6.915 9.349 -0.2641 -0.3111 0.2229 + 2141TIP3 H128982 5.759 6.985 9.378 0.6233 -0.0549 1.4816 + 2141TIP3 H228983 5.802 6.844 9.410 -0.4311 -0.8468 -0.4373 + 2142TIP3 OH228984 5.578 3.883 2.722 0.1356 0.2041 -0.4104 + 2142TIP3 H128985 5.488 3.853 2.732 0.4163 -1.4450 -2.3243 + 2142TIP3 H228986 5.611 3.890 2.811 -1.9297 1.1179 0.3497 + 2143TIP3 OH228987 7.327 2.721 6.925 0.3452 -0.5513 -0.7841 + 2143TIP3 H128988 7.325 2.641 6.977 0.2763 0.1630 0.3552 + 2143TIP3 H228989 7.235 2.746 6.916 0.3219 -0.9402 -1.7004 + 2144TIP3 OH228990 3.674 1.781 9.342 0.2578 -0.0355 -0.6870 + 2144TIP3 H128991 3.734 1.728 9.395 -0.6629 -1.4847 -1.0239 + 2144TIP3 H228992 3.703 1.871 9.355 1.9075 -0.6134 -0.1008 + 2145TIP3 OH228993 6.542 2.782 8.145 -0.2229 0.1438 -0.6144 + 2145TIP3 H128994 6.616 2.841 8.132 -0.4379 0.0979 -2.3201 + 2145TIP3 H228995 6.507 2.804 8.231 1.6691 0.2656 0.1637 + 2146TIP3 OH228996 3.535 2.903 7.224 -0.8430 0.5143 -0.5348 + 2146TIP3 H128997 3.460 2.848 7.250 -1.1997 0.7248 -1.0932 + 2146TIP3 H228998 3.495 2.985 7.194 -0.3458 0.8519 -0.2777 + 2147TIP3 OH228999 7.449 3.727 8.600 0.3648 0.5920 0.1031 + 2147TIP3 H129000 7.388 3.726 8.527 -0.1370 1.8079 0.4748 + 2147TIP3 H229001 7.533 3.751 8.562 0.4642 -0.3622 -0.2991 + 2148TIP3 OH229002 0.678 5.727 0.045 0.2045 0.2041 0.3662 + 2148TIP3 H129003 0.772 5.728 0.030 -0.0023 -2.5863 -2.0866 + 2148TIP3 H229004 0.666 5.677 0.126 0.7929 -0.3523 0.1098 + 2149TIP3 OH229005 4.360 4.902 7.820 -0.6108 0.5491 -0.3786 + 2149TIP3 H129006 4.313 4.899 7.737 -0.4394 0.0075 -0.4635 + 2149TIP3 H229007 4.321 4.832 7.872 -0.2621 0.4350 -0.2626 + 2150TIP3 OH229008 0.473 6.843 1.244 0.2518 -0.4596 0.2031 + 2150TIP3 H129009 0.452 6.750 1.257 -0.4697 -0.3658 -0.2497 + 2150TIP3 H229010 0.388 6.886 1.241 0.5375 0.0557 -0.8010 + 2151TIP3 OH229011 4.900 4.327 0.123 0.0298 -0.3039 0.3989 + 2151TIP3 H129012 4.877 4.325 0.216 -1.0673 0.4456 0.1580 + 2151TIP3 H229013 4.858 4.249 0.087 0.7030 -0.7591 0.5654 + 2152TIP3 OH229014 2.500 4.323 2.688 -0.0912 0.3063 0.1843 + 2152TIP3 H129015 2.431 4.365 2.739 -0.2737 1.7957 -1.2006 + 2152TIP3 H229016 2.524 4.388 2.622 0.2349 -1.4657 -1.5444 + 2153TIP3 OH229017 0.391 6.644 8.174 -0.0328 0.0435 0.3464 + 2153TIP3 H129018 0.457 6.694 8.222 -0.4700 0.9307 0.0526 + 2153TIP3 H229019 0.401 6.672 8.083 -1.2099 0.6666 0.3908 + 2154TIP3 OH229020 3.573 0.743 1.145 0.0770 0.4474 0.4066 + 2154TIP3 H129021 3.641 0.690 1.186 -0.3093 1.5695 2.6287 + 2154TIP3 H229022 3.505 0.680 1.120 0.8162 -0.3978 0.4965 + 2155TIP3 OH229023 3.533 2.290 1.391 0.4639 1.1109 0.0135 + 2155TIP3 H129024 3.490 2.239 1.460 -1.9722 0.3926 -1.8533 + 2155TIP3 H229025 3.625 2.293 1.416 0.6326 -3.4072 0.8094 + 2156TIP3 OH229026 1.044 3.494 7.583 -0.3827 0.1498 -0.3832 + 2156TIP3 H129027 1.091 3.572 7.610 -1.3851 0.8403 -0.5648 + 2156TIP3 H229028 1.057 3.489 7.488 -0.0101 -0.1160 -0.3187 + 2157TIP3 OH229029 7.379 1.620 1.360 0.3698 0.0169 -0.0530 + 2157TIP3 H129030 7.284 1.622 1.356 0.2760 -1.3859 0.8525 + 2157TIP3 H229031 7.400 1.531 1.390 2.0539 -0.5325 -2.5870 + 2158TIP3 OH229032 1.516 3.743 9.389 0.1799 -0.5956 -0.3574 + 2158TIP3 H129033 1.441 3.750 9.449 1.1145 1.8303 0.6662 + 2158TIP3 H229034 1.492 3.673 9.328 -1.1091 -2.8137 2.4302 + 2159TIP3 OH229035 6.224 3.692 9.406 -0.8747 0.2333 -0.0498 + 2159TIP3 H129036 6.238 3.658 9.318 -1.9086 0.3877 -0.2862 + 2159TIP3 H229037 6.241 3.618 9.463 0.0469 0.1973 -0.3543 + 2160TIP3 OH229038 4.330 5.536 8.168 -0.5055 -0.4676 -0.0885 + 2160TIP3 H129039 4.415 5.522 8.126 -0.9572 1.6505 -1.9477 + 2160TIP3 H229040 4.266 5.500 8.107 -1.0057 -1.6855 1.1053 + 2161TIP3 OH229041 5.862 7.175 0.800 -0.7030 0.0535 -0.1951 + 2161TIP3 H129042 5.849 7.195 0.893 -0.5383 -0.1190 -0.1334 + 2161TIP3 H229043 5.849 7.080 0.795 -1.1791 0.1281 -0.4315 + 2162TIP3 OH229044 6.441 4.094 8.191 -0.4390 -0.5944 -0.2275 + 2162TIP3 H129045 6.380 4.020 8.197 -0.8268 -0.2779 -0.2136 + 2162TIP3 H229046 6.478 4.102 8.279 0.2716 -1.3302 -0.4517 + 2163TIP3 OH229047 5.536 3.934 1.599 0.2095 0.4600 -0.1239 + 2163TIP3 H129048 5.545 3.898 1.688 -2.9481 0.2582 0.2327 + 2163TIP3 H229049 5.602 3.886 1.548 1.6321 0.0633 1.9287 + 2164TIP3 OH229050 4.911 5.120 7.595 0.5389 0.0038 -0.8273 + 2164TIP3 H129051 4.906 5.118 7.690 -1.3207 0.6311 -0.8809 + 2164TIP3 H229052 4.954 5.203 7.575 0.0116 0.3431 -0.5571 + 2165TIP3 OH229053 1.757 5.419 9.630 0.0424 0.2744 0.4945 + 2165TIP3 H129054 1.811 5.468 9.569 -0.1711 -0.6289 -0.4563 + 2165TIP3 H229055 1.807 5.339 9.647 -0.1777 0.2475 1.0235 + 2166TIP3 OH229056 4.099 2.124 9.250 -0.5924 0.2834 0.1783 + 2166TIP3 H129057 4.103 2.079 9.335 -0.0791 -0.4668 -0.2384 + 2166TIP3 H229058 4.013 2.100 9.214 -0.5466 0.0911 0.2002 + 2167TIP3 OH229059 7.522 0.812 7.927 0.4452 -0.9029 0.0691 + 2167TIP3 H129060 7.563 0.881 7.875 2.7814 -2.6633 -0.6157 + 2167TIP3 H229061 7.476 0.858 7.996 0.0233 1.4022 -1.6311 + 2168TIP3 OH229062 0.834 2.293 8.313 0.1543 0.4014 -0.2307 + 2168TIP3 H129063 0.792 2.284 8.227 -0.1364 0.3230 -0.0810 + 2168TIP3 H229064 0.865 2.383 8.316 0.2884 0.3660 -0.4725 + 2169TIP3 OH229065 4.768 3.272 2.211 -0.3612 0.0413 -0.1290 + 2169TIP3 H129066 4.733 3.355 2.179 0.1784 0.3309 0.0148 + 2169TIP3 H229067 4.764 3.279 2.306 -0.8512 -0.3325 -0.1215 + 2170TIP3 OH229068 6.301 6.375 0.873 -0.8550 0.1510 -0.2259 + 2170TIP3 H129069 6.355 6.350 0.798 -1.2438 2.3650 -1.3158 + 2170TIP3 H229070 6.278 6.292 0.914 1.3141 -0.9979 -1.1572 + 2171TIP3 OH229071 7.473 2.131 0.254 0.3792 0.2271 0.4376 + 2171TIP3 H129072 7.398 2.168 0.301 0.9232 1.0165 0.7131 + 2171TIP3 H229073 7.543 2.131 0.319 0.3130 -1.6481 0.5493 + 2172TIP3 OH229074 4.933 2.114 0.811 0.0005 -0.2228 0.1688 + 2172TIP3 H129075 4.988 2.037 0.823 -2.0956 -1.6862 0.7923 + 2172TIP3 H229076 4.866 2.087 0.748 -0.2763 1.3715 -0.2718 + 2173TIP3 OH229077 7.317 6.504 1.860 0.1267 0.0191 0.0150 + 2173TIP3 H129078 7.261 6.427 1.870 -0.6694 0.3947 -1.3389 + 2173TIP3 H229079 7.286 6.563 1.929 1.1759 -1.0776 1.4874 + 2174TIP3 OH229080 6.931 2.241 9.517 -0.2986 0.3743 -0.1503 + 2174TIP3 H129081 6.957 2.172 9.456 -0.1547 0.7802 -0.5490 + 2174TIP3 H229082 6.934 2.199 9.603 1.2101 0.2775 -0.2276 + 2175TIP3 OH229083 6.717 3.643 9.611 -0.6363 -0.2619 -0.7266 + 2175TIP3 H129084 6.732 3.549 9.599 -0.2164 -0.1812 -0.8629 + 2175TIP3 H229085 6.695 3.675 9.524 1.6068 0.1818 -1.1972 + 2176TIP3 OH229086 3.369 0.713 0.123 0.0333 -0.1864 0.7741 + 2176TIP3 H129087 3.353 0.638 0.180 -0.1207 -0.2918 0.5928 + 2176TIP3 H229088 3.314 0.697 0.047 -0.9331 0.6960 1.2587 + 2177TIP3 OH229089 2.886 7.441 2.120 0.0127 0.6183 -0.4605 + 2177TIP3 H129090 2.925 7.394 2.193 1.1443 -1.5175 -2.3325 + 2177TIP3 H229091 2.808 7.390 2.098 -0.4050 1.3313 -0.6482 + 2178TIP3 OH229092 1.491 1.984 9.172 0.1895 -0.0594 -0.4614 + 2178TIP3 H129093 1.475 2.036 9.251 1.1481 -0.8419 0.2684 + 2178TIP3 H229094 1.422 1.918 9.173 0.6206 -0.5153 0.1312 + 2179TIP3 OH229095 3.881 3.336 9.766 -0.6331 -0.5241 -0.1627 + 2179TIP3 H129096 3.824 3.278 9.717 -0.7546 -0.2005 -0.4101 + 2179TIP3 H229097 3.827 3.370 9.837 -0.0810 -2.0369 1.0270 + 2180TIP3 OH229098 1.509 0.987 1.068 0.2816 -0.0462 -0.3195 + 2180TIP3 H129099 1.506 0.903 1.115 2.0336 -0.5766 -1.0626 + 2180TIP3 H229100 1.446 1.042 1.114 -1.6339 -2.0334 -0.3667 + 2181TIP3 OH229101 3.069 5.936 1.685 -0.4646 -1.0742 -0.2691 + 2181TIP3 H129102 3.001 5.874 1.711 -2.0322 -0.2800 -2.2150 + 2181TIP3 H229103 3.023 6.001 1.632 1.4228 0.8261 0.2761 + 2182TIP3 OH229104 6.776 2.864 9.822 0.1269 0.0133 -0.2866 + 2182TIP3 H129105 6.702 2.823 9.776 0.1175 0.2626 -0.4935 + 2182TIP3 H229106 6.795 2.804 9.894 -1.4944 0.8598 0.9185 + 2183TIP3 OH229107 3.825 3.756 9.455 0.2985 -0.1807 -0.1824 + 2183TIP3 H129108 3.741 3.781 9.494 0.2399 -1.7746 0.8081 + 2183TIP3 H229109 3.889 3.817 9.493 -0.1527 -0.0829 0.4282 + 2184TIP3 OH229110 2.979 3.751 0.949 0.1795 -0.0052 0.0417 + 2184TIP3 H129111 2.894 3.710 0.932 0.8207 -1.6289 0.5056 + 2184TIP3 H229112 2.978 3.832 0.898 -1.8012 0.2225 0.3762 + 2185TIP3 OH229113 3.524 7.131 8.511 0.6579 0.0191 0.3825 + 2185TIP3 H129114 3.585 7.174 8.452 1.3786 -2.4342 -0.7785 + 2185TIP3 H229115 3.570 7.053 8.542 -1.1013 -0.7760 1.1935 + 2186TIP3 OH229116 0.586 3.580 2.023 -0.3360 -0.0236 0.0671 + 2186TIP3 H129117 0.582 3.657 2.079 -0.3885 -0.5032 0.7300 + 2186TIP3 H229118 0.636 3.516 2.073 -1.1574 -0.7742 -0.0433 + 2187TIP3 OH229119 1.844 3.668 7.869 -0.2956 -0.1865 0.3077 + 2187TIP3 H129120 1.849 3.579 7.835 0.1033 -0.3253 0.7136 + 2187TIP3 H229121 1.926 3.680 7.917 -1.2416 -0.3775 2.0746 + 2188TIP3 OH229122 0.645 0.229 0.663 -1.1920 0.5336 -0.3753 + 2188TIP3 H129123 0.598 0.279 0.596 -0.3128 1.9433 0.0172 + 2188TIP3 H229124 0.720 0.283 0.685 0.2518 -1.3498 -0.4597 + 2189TIP3 OH229125 0.160 3.195 9.714 0.5837 -0.7487 0.3690 + 2189TIP3 H129126 0.109 3.189 9.634 0.0832 1.2852 0.4681 + 2189TIP3 H229127 0.098 3.228 9.779 1.8122 1.1210 0.6713 + 2190TIP3 OH229128 3.490 6.842 9.106 0.2269 -0.3284 0.6716 + 2190TIP3 H129129 3.469 6.753 9.076 1.6448 -0.7509 0.8876 + 2190TIP3 H229130 3.448 6.849 9.191 1.0378 -1.2138 1.1629 + 2191TIP3 OH229131 0.819 0.697 9.187 0.1684 0.5359 -0.8513 + 2191TIP3 H129132 0.741 0.752 9.194 0.1763 0.3522 1.8167 + 2191TIP3 H229133 0.787 0.614 9.152 -0.4739 1.0552 -1.5326 + 2192TIP3 OH229134 3.014 1.569 7.418 0.2534 -0.1268 0.5569 + 2192TIP3 H129135 2.947 1.538 7.356 -0.3111 0.6238 0.7809 + 2192TIP3 H229136 3.044 1.489 7.462 -0.0212 -0.5509 -0.0066 + 2193TIP3 OH229137 5.323 7.477 2.596 0.2334 -0.0269 -0.9500 + 2193TIP3 H129138 5.404 7.433 2.569 0.6332 1.5463 -2.5109 + 2193TIP3 H229139 5.305 7.444 2.684 1.3163 -2.1133 -1.4627 + 2194TIP3 OH229140 5.062 0.225 1.689 -0.0340 0.3529 -0.5091 + 2194TIP3 H129141 5.139 0.224 1.633 0.2467 -1.6150 -0.1902 + 2194TIP3 H229142 4.990 0.201 1.631 -0.2462 1.2416 -0.6150 + 2195TIP3 OH229143 5.719 6.920 1.358 0.5103 0.4287 -0.3683 + 2195TIP3 H129144 5.681 6.939 1.272 -0.5933 -0.1816 -0.0357 + 2195TIP3 H229145 5.773 6.843 1.344 0.3064 0.3113 -0.5091 + 2196TIP3 OH229146 0.659 7.237 1.707 -0.0455 0.3206 -0.2723 + 2196TIP3 H129147 0.704 7.316 1.678 -1.2637 1.1542 0.0378 + 2196TIP3 H229148 0.725 7.188 1.756 1.0611 0.5512 -1.4643 + 2197TIP3 OH229149 0.129 1.329 0.403 -0.5062 -0.6629 -0.8891 + 2197TIP3 H129150 0.145 1.422 0.389 0.2057 -0.2471 2.0800 + 2197TIP3 H229151 0.207 1.297 0.448 -1.2731 -2.4125 -0.6997 + 2198TIP3 OH229152 4.819 7.361 9.556 -0.0382 -0.4112 -0.1925 + 2198TIP3 H129153 4.880 7.434 9.551 -0.3941 -0.0131 0.9957 + 2198TIP3 H229154 4.747 7.393 9.610 0.0000 -1.7549 0.7242 + 2199TIP3 OH229155 6.097 2.272 2.071 -0.2003 -0.1900 0.1829 + 2199TIP3 H129156 6.005 2.264 2.095 0.1214 0.9810 2.0194 + 2199TIP3 H229157 6.142 2.207 2.125 0.0220 -1.0790 -1.0422 + 2200TIP3 OH229158 3.280 2.251 6.574 0.1665 -0.0017 -0.3337 + 2200TIP3 H129159 3.362 2.297 6.558 0.3564 0.3511 1.4104 + 2200TIP3 H229160 3.255 2.216 6.489 1.3716 1.1082 -1.1881 + 2201TIP3 OH229161 5.184 0.519 1.410 -0.1681 -0.2698 0.4949 + 2201TIP3 H129162 5.122 0.553 1.474 -0.2092 0.9759 -0.1640 + 2201TIP3 H229163 5.263 0.500 1.460 -0.7875 -1.0727 1.1987 + 2202TIP3 OH229164 3.066 6.056 9.559 -0.9334 0.3615 0.1502 + 2202TIP3 H129165 3.108 6.141 9.549 0.6029 -0.3706 0.0903 + 2202TIP3 H229166 3.037 6.055 9.650 -1.2271 1.0449 0.0750 + 2203TIP3 OH229167 1.827 3.999 1.264 0.0027 -0.3392 0.8766 + 2203TIP3 H129168 1.746 3.957 1.237 -0.0464 0.3869 -0.1734 + 2203TIP3 H229169 1.829 3.989 1.359 -2.2184 1.2033 1.1538 + 2204TIP3 OH229170 4.121 1.552 7.423 -0.2255 -0.6711 -0.1589 + 2204TIP3 H129171 4.053 1.555 7.356 0.0445 1.8526 -0.4313 + 2204TIP3 H229172 4.186 1.491 7.389 0.1170 0.8601 -2.4779 + 2205TIP3 OH229173 2.679 6.623 0.429 -0.1305 0.2593 -0.1446 + 2205TIP3 H129174 2.745 6.688 0.453 -1.6933 2.0898 -0.4972 + 2205TIP3 H229175 2.709 6.541 0.468 1.9298 1.1813 0.3192 + 2206TIP3 OH229176 0.404 0.941 7.753 0.1361 0.0678 0.6775 + 2206TIP3 H129177 0.478 0.906 7.803 0.2166 -0.4235 0.2274 + 2206TIP3 H229178 0.420 1.035 7.747 0.1532 0.1252 1.5268 + 2207TIP3 OH229179 0.890 7.023 8.867 -0.2791 -0.5047 -0.3567 + 2207TIP3 H129180 0.810 6.971 8.868 -0.1410 -0.7680 -1.3521 + 2207TIP3 H229181 0.924 7.018 8.956 -1.4655 -0.2272 0.1322 + 2208TIP3 OH229182 2.353 4.348 0.058 0.1804 -0.1738 0.2156 + 2208TIP3 H129183 2.356 4.430 0.107 0.6864 1.7381 -2.7825 + 2208TIP3 H229184 2.445 4.323 0.046 0.0383 -1.0700 0.8590 + 2209TIP3 OH229185 5.125 6.857 7.785 0.1107 0.3988 0.6464 + 2209TIP3 H129186 5.090 6.825 7.702 0.0500 1.8139 0.0947 + 2209TIP3 H229187 5.050 6.861 7.844 0.0847 -0.2539 0.6570 + 2210TIP3 OH229188 3.180 0.540 9.233 -0.2308 -0.0137 0.0973 + 2210TIP3 H129189 3.195 0.633 9.212 1.0871 0.4026 2.5174 + 2210TIP3 H229190 3.267 0.507 9.257 -0.8099 -1.7039 -0.0240 + 2211TIP3 OH229191 1.374 2.070 2.263 -0.8074 -0.1218 -0.3717 + 2211TIP3 H129192 1.364 2.145 2.322 0.8016 -0.1725 -0.0065 + 2211TIP3 H229193 1.334 1.997 2.311 -0.6294 0.1001 0.1258 + 2212TIP3 OH229194 2.714 4.290 7.543 0.2563 0.0165 0.2091 + 2212TIP3 H129195 2.737 4.288 7.451 -2.5946 0.2781 -0.6112 + 2212TIP3 H229196 2.661 4.369 7.553 -2.0263 -1.5171 1.3089 + 2213TIP3 OH229197 2.713 4.891 0.087 0.2751 0.1308 0.4788 + 2213TIP3 H129198 2.655 4.822 0.056 1.1486 -0.5514 0.3332 + 2213TIP3 H229199 2.718 4.877 0.181 -1.9933 1.9106 0.9725 + 2214TIP3 OH229200 1.574 0.013 1.736 0.3126 -0.3118 0.0111 + 2214TIP3 H129201 1.563 -0.027 1.822 -1.6025 -1.2915 -0.6251 + 2214TIP3 H229202 1.551 0.105 1.750 -0.1788 -0.5041 0.5212 + 2215TIP3 OH229203 6.338 2.586 2.525 -0.7553 -0.7396 0.1367 + 2215TIP3 H129204 6.248 2.603 2.496 0.1684 1.6739 -1.5381 + 2215TIP3 H229205 6.349 2.642 2.602 -0.4862 -0.5986 -0.0062 + 2216TIP3 OH229206 2.415 3.323 0.705 -0.2717 -0.2505 -0.2706 + 2216TIP3 H129207 2.420 3.381 0.781 0.7047 1.5425 -1.6148 + 2216TIP3 H229208 2.329 3.281 0.712 0.2266 -1.0368 2.3753 + 2217TIP3 OH229209 5.929 5.595 0.939 -0.2354 0.1937 0.6134 + 2217TIP3 H129210 5.964 5.518 0.984 -0.1442 -0.5474 -0.6770 + 2217TIP3 H229211 6.004 5.633 0.893 -0.7872 -0.6294 -1.0796 + 2218TIP3 OH229212 3.497 0.097 1.134 -0.1593 -0.0746 -0.0489 + 2218TIP3 H129213 3.576 0.136 1.171 0.0175 -1.2805 0.8694 + 2218TIP3 H229214 3.430 0.164 1.146 0.3413 0.3104 0.6796 + 2219TIP3 OH229215 0.011 7.330 0.335 0.2753 0.1267 -0.3494 + 2219TIP3 H129216 0.050 7.344 0.249 -2.4607 4.8821 -1.1564 + 2219TIP3 H229217 0.057 7.392 0.393 0.4899 -1.3420 1.1512 + 2220TIP3 OH229218 3.573 6.691 9.404 0.2507 -0.2716 0.1380 + 2220TIP3 H129219 3.525 6.657 9.480 0.9824 -1.4058 0.1301 + 2220TIP3 H229220 3.659 6.713 9.438 0.6079 -0.8536 -0.3654 + 2221TIP3 OH229221 3.105 2.424 8.827 -0.0550 0.1571 0.1214 + 2221TIP3 H129222 3.034 2.408 8.889 1.2091 1.8580 2.1397 + 2221TIP3 H229223 3.110 2.519 8.819 2.8515 0.2259 1.2256 + 2222TIP3 OH229224 6.581 3.499 8.699 -0.2490 0.4815 -0.3113 + 2222TIP3 H129225 6.495 3.463 8.722 0.0545 0.1004 0.2172 + 2222TIP3 H229226 6.574 3.592 8.719 -0.4844 0.4220 -0.1171 + 2223TIP3 OH229227 3.700 3.325 7.706 0.2285 -0.5794 -0.8196 + 2223TIP3 H129228 3.790 3.294 7.720 -0.1235 -1.3632 -0.2023 + 2223TIP3 H229229 3.654 3.248 7.674 -0.3030 -0.2570 -0.8332 + 2224TIP3 OH229230 2.706 1.686 1.474 -0.2124 0.2606 0.1033 + 2224TIP3 H129231 2.683 1.767 1.519 -3.1983 0.5628 -1.6716 + 2224TIP3 H229232 2.650 1.619 1.514 1.8721 -0.9260 1.2193 + 2225TIP3 OH229233 1.407 5.666 8.115 -0.3074 0.0542 0.8257 + 2225TIP3 H129234 1.489 5.714 8.118 0.9430 -1.9274 0.1452 + 2225TIP3 H229235 1.371 5.686 8.028 -0.6150 0.9989 1.1621 + 2226TIP3 OH229236 3.949 2.150 8.979 -0.1783 -0.6319 0.1077 + 2226TIP3 H129237 3.861 2.141 9.015 -0.4717 1.1496 -0.0441 + 2226TIP3 H229238 3.936 2.191 8.894 0.8231 0.5780 0.4980 + 2227TIP3 OH229239 5.151 0.478 10.102 -0.1532 -0.4580 0.3023 + 2227TIP3 H129240 5.119 0.526 10.025 0.7291 0.9577 0.7705 + 2227TIP3 H229241 5.167 0.546 10.167 -1.2838 -1.6703 1.9240 + 2228TIP3 OH229242 5.529 4.594 2.492 0.3398 0.4762 -0.3379 + 2228TIP3 H129243 5.460 4.574 2.430 2.2284 0.8531 -2.6870 + 2228TIP3 H229244 5.505 4.680 2.528 -0.8484 0.1914 -0.4315 + 2229TIP3 OH229245 1.759 4.267 7.614 0.2986 0.0463 0.2401 + 2229TIP3 H129246 1.837 4.300 7.658 1.9021 -1.9352 -0.9288 + 2229TIP3 H229247 1.752 4.320 7.535 1.3434 -0.6724 -0.3567 + 2230TIP3 OH229248 0.939 5.086 1.527 0.4553 -0.4995 -0.2584 + 2230TIP3 H129249 0.988 5.168 1.531 3.2967 -2.0631 -0.2613 + 2230TIP3 H229250 0.961 5.041 1.609 -1.2597 -1.1845 -0.1340 + 2231TIP3 OH229251 6.827 4.072 8.520 0.4748 0.5040 0.1765 + 2231TIP3 H129252 6.857 3.985 8.549 -1.1317 -0.1435 -0.0016 + 2231TIP3 H229253 6.866 4.083 8.434 0.1431 -0.3679 -0.1002 + 2232TIP3 OH229254 3.616 7.312 0.937 0.0263 0.0752 -0.2455 + 2232TIP3 H129255 3.598 7.218 0.947 -2.1596 0.3097 -1.4856 + 2232TIP3 H229256 3.711 7.317 0.928 0.3538 -1.8482 1.3003 + 2233TIP3 OH229257 0.908 5.273 3.134 0.2356 -0.9450 0.2464 + 2233TIP3 H129258 0.847 5.207 3.101 1.0943 -1.8275 0.3527 + 2233TIP3 H229259 0.904 5.265 3.229 1.5079 -1.9985 0.2473 + 2234TIP3 OH229260 4.120 0.699 0.042 -0.1150 -0.0381 -0.5754 + 2234TIP3 H129261 4.145 0.783 0.003 0.5608 -0.5719 -1.3109 + 2234TIP3 H229262 4.153 0.703 0.131 3.0962 -0.8807 -1.6089 + 2235TIP3 OH229263 7.186 0.207 9.936 -0.4092 -0.4972 -0.7831 + 2235TIP3 H129264 7.118 0.265 9.970 -1.4231 -1.3443 -1.2623 + 2235TIP3 H229265 7.268 0.242 9.970 -1.2063 -0.3167 1.1173 + 2236TIP3 OH229266 2.856 5.414 2.300 0.4101 0.3709 -0.3808 + 2236TIP3 H129267 2.870 5.494 2.351 -0.1419 0.2369 -0.0085 + 2236TIP3 H229268 2.884 5.436 2.212 1.1357 0.6880 -0.0801 + 2237TIP3 OH229269 5.657 5.427 0.157 -0.2501 -0.1153 0.6213 + 2237TIP3 H129270 5.676 5.501 0.100 -1.2202 0.2896 0.7999 + 2237TIP3 H229271 5.731 5.424 0.219 0.3772 -0.0361 -0.1154 + 2238TIP3 OH229272 4.663 1.061 9.653 0.2487 0.8489 -0.5848 + 2238TIP3 H129273 4.572 1.054 9.682 0.4632 -0.1921 -0.1204 + 2238TIP3 H229274 4.666 1.008 9.573 0.3395 1.2860 -0.8732 + 2239TIP3 OH229275 3.344 2.438 7.390 0.0908 0.1824 -0.3261 + 2239TIP3 H129276 3.335 2.469 7.300 -0.6345 1.0584 0.0339 + 2239TIP3 H229277 3.261 2.395 7.409 -0.8166 2.2170 0.7222 + 2240TIP3 OH229278 0.401 5.634 7.682 0.1231 -0.0929 -0.0206 + 2240TIP3 H129279 0.394 5.709 7.741 0.4799 0.2836 -0.4488 + 2240TIP3 H229280 0.374 5.668 7.597 0.5418 -0.3742 -0.2706 + 2241TIP3 OH229281 7.188 3.372 0.611 -0.1068 -0.8267 -0.6429 + 2241TIP3 H129282 7.161 3.367 0.703 -0.0301 -0.9612 -0.6275 + 2241TIP3 H229283 7.119 3.423 0.568 0.5222 0.3877 -0.2531 + 2242TIP3 OH229284 0.883 4.968 7.309 -0.2959 -0.7649 -0.2576 + 2242TIP3 H129285 0.799 4.964 7.264 -0.5955 -3.4650 0.3385 + 2242TIP3 H229286 0.946 4.992 7.241 -1.4280 0.7158 -0.8295 + 2243TIP3 OH229287 5.012 0.685 1.581 -0.1500 -0.8858 -0.1794 + 2243TIP3 H129288 4.989 0.698 1.673 1.5172 -1.0055 0.2884 + 2243TIP3 H229289 4.932 0.707 1.533 -0.8682 -0.2206 1.2527 + 2244TIP3 OH229290 4.402 1.546 2.761 -0.3754 -0.6651 -0.2472 + 2244TIP3 H129291 4.367 1.593 2.837 1.4551 0.1263 0.1821 + 2244TIP3 H229292 4.449 1.471 2.799 0.3454 -0.4047 -0.6105 + 2245TIP3 OH229293 6.352 4.708 1.872 -0.1759 -0.3634 0.0544 + 2245TIP3 H129294 6.325 4.632 1.821 1.4909 -1.1392 0.2578 + 2245TIP3 H229295 6.287 4.713 1.942 -2.5477 0.7756 -2.0770 + 2246TIP3 OH229296 0.688 1.344 2.677 0.3238 -0.0712 -0.0866 + 2246TIP3 H129297 0.628 1.325 2.749 0.3366 -1.0027 -0.3004 + 2246TIP3 H229298 0.710 1.436 2.687 -1.0551 0.2651 0.0632 + 2247TIP3 OH229299 2.782 6.549 6.896 0.1780 0.4824 0.0849 + 2247TIP3 H129300 2.817 6.486 6.960 -1.9569 0.6169 1.4890 + 2247TIP3 H229301 2.859 6.600 6.869 1.6286 -1.4166 0.3870 + 2248TIP3 OH229302 6.571 6.964 8.325 0.2413 -0.1212 0.3453 + 2248TIP3 H129303 6.531 7.050 8.320 -0.2623 -0.3525 0.3060 + 2248TIP3 H229304 6.621 6.955 8.244 1.4119 0.6658 0.9465 + 2249TIP3 OH229305 1.231 0.859 2.510 0.7368 -0.3652 -0.1148 + 2249TIP3 H129306 1.271 0.810 2.582 0.0358 -0.9494 -0.1188 + 2249TIP3 H229307 1.182 0.929 2.552 1.2494 -0.0159 -0.0839 + 2250TIP3 OH229308 2.049 1.730 7.793 -0.2187 0.1981 0.7987 + 2250TIP3 H129309 2.086 1.643 7.806 -0.8588 -0.1472 0.4259 + 2250TIP3 H229310 1.956 1.713 7.774 0.3099 0.6526 -2.9028 + 2251TIP3 OH229311 0.050 2.434 7.845 -0.0507 0.4195 -0.3834 + 2251TIP3 H129312 0.102 2.510 7.869 0.2098 0.0890 0.1156 + 2251TIP3 H229313 0.050 2.434 7.749 0.5973 0.6084 -0.3880 + 2252TIP3 OH229314 1.275 6.112 0.628 -0.0479 -0.1931 -0.2795 + 2252TIP3 H129315 1.315 6.027 0.605 2.6543 0.7850 0.3901 + 2252TIP3 H229316 1.224 6.136 0.550 0.4805 -1.6616 -1.1350 + 2253TIP3 OH229317 4.852 6.492 0.947 0.8017 0.0985 -0.3423 + 2253TIP3 H129318 4.927 6.464 0.895 -0.2761 -3.1432 -0.3790 + 2253TIP3 H229319 4.779 6.442 0.912 -1.2679 2.4919 0.2728 + 2254TIP3 OH229320 7.503 5.783 9.736 -0.0130 -0.2500 0.0400 + 2254TIP3 H129321 7.590 5.820 9.721 0.2199 -0.6259 0.4146 + 2254TIP3 H229322 7.515 5.689 9.726 -1.2221 -0.1468 -4.0397 + 2255TIP3 OH229323 2.561 5.811 9.369 -0.3037 -0.1609 0.1311 + 2255TIP3 H129324 2.630 5.855 9.418 -0.2849 -0.4406 0.3561 + 2255TIP3 H229325 2.549 5.727 9.414 -1.1593 0.1067 0.4186 + 2256TIP3 OH229326 0.888 4.926 2.474 0.2541 0.1045 0.7463 + 2256TIP3 H129327 0.809 4.875 2.492 -0.4241 0.1766 -1.6282 + 2256TIP3 H229328 0.865 4.980 2.398 1.7611 2.1086 1.6190 + 2257TIP3 OH229329 6.191 4.657 2.831 -0.3124 0.4781 -0.3758 + 2257TIP3 H129330 6.243 4.613 2.764 0.7936 0.5775 0.3927 + 2257TIP3 H229331 6.101 4.652 2.799 0.1680 0.3219 -1.7425 + 2258TIP3 OH229332 0.434 1.652 1.940 0.0416 0.5186 0.1783 + 2258TIP3 H129333 0.395 1.673 2.025 -2.1888 -2.0024 -0.1092 + 2258TIP3 H229334 0.365 1.670 1.876 1.5391 1.9518 -1.1155 + 2259TIP3 OH229335 6.267 6.171 2.530 0.4425 -0.3572 -0.1801 + 2259TIP3 H129336 6.312 6.139 2.608 0.9613 1.6502 0.3825 + 2259TIP3 H229337 6.240 6.260 2.551 -0.9999 -0.3762 -1.6654 + 2260TIP3 OH229338 3.525 2.212 0.184 -0.1631 -0.4664 -0.7768 + 2260TIP3 H129339 3.520 2.199 0.279 -1.8840 0.5513 -0.6859 + 2260TIP3 H229340 3.612 2.181 0.160 1.1109 1.0973 1.4375 + 2261TIP3 OH229341 5.864 4.003 10.067 -0.0880 -0.1901 0.0596 + 2261TIP3 H129342 5.947 3.959 10.087 -0.6012 -1.0901 0.2483 + 2261TIP3 H229343 5.819 3.943 10.007 -0.1159 0.8303 -0.9816 + 2262TIP3 OH229344 6.644 0.906 7.496 0.2315 -0.4490 -0.5549 + 2262TIP3 H129345 6.672 0.867 7.579 -1.2156 0.1226 0.2335 + 2262TIP3 H229346 6.699 0.863 7.430 0.0564 -2.3763 0.4769 + 2263TIP3 OH229347 0.100 5.774 6.732 -0.8019 -0.0421 -0.0989 + 2263TIP3 H129348 0.019 5.822 6.715 -0.7965 0.6595 1.6830 + 2263TIP3 H229349 0.070 5.691 6.769 -0.7389 -0.7436 -1.5164 + 2264TIP3 OH229350 2.965 4.084 7.142 0.4751 -0.4195 -0.1754 + 2264TIP3 H129351 3.024 4.114 7.073 0.2823 -1.0409 -0.6229 + 2264TIP3 H229352 2.877 4.093 7.105 0.3816 -0.9455 -0.0940 + 2265TIP3 OH229353 2.070 7.170 8.682 -0.1428 0.0661 0.1452 + 2265TIP3 H129354 2.152 7.173 8.632 0.0287 1.6513 0.4545 + 2265TIP3 H229355 2.077 7.091 8.735 1.5490 0.5416 0.7076 + 2266TIP3 OH229356 0.255 4.629 7.321 0.2845 0.3065 -0.0672 + 2266TIP3 H129357 0.212 4.660 7.241 -0.0754 -0.0209 -0.0002 + 2266TIP3 H229358 0.206 4.551 7.346 1.6842 -0.8069 -0.6800 + 2267TIP3 OH229359 7.167 1.447 8.509 0.4740 0.6170 -0.3354 + 2267TIP3 H129360 7.222 1.442 8.431 1.9741 0.4155 0.6981 + 2267TIP3 H229361 7.209 1.513 8.565 1.5338 -1.6937 1.8137 + 2268TIP3 OH229362 2.687 5.315 8.564 0.2236 0.0430 0.0133 + 2268TIP3 H129363 2.600 5.341 8.534 -0.7737 -3.1367 -0.2529 + 2268TIP3 H229364 2.677 5.302 8.659 0.9685 1.5037 0.3156 + 2269TIP3 OH229365 3.812 1.085 0.669 0.0886 0.1930 -0.1982 + 2269TIP3 H129366 3.754 1.060 0.598 -0.8123 -0.0785 0.6212 + 2269TIP3 H229367 3.845 1.172 0.644 -2.4659 1.4055 0.3885 + 2270TIP3 OH229368 6.281 7.084 7.330 0.3486 -0.0507 -0.3381 + 2270TIP3 H129369 6.185 7.085 7.328 0.0470 -3.9146 2.0711 + 2270TIP3 H229370 6.306 7.021 7.263 1.0156 -0.8559 0.6460 + 2271TIP3 OH229371 4.446 6.765 7.540 0.1469 -0.2660 0.2727 + 2271TIP3 H129372 4.499 6.786 7.463 -0.8744 0.7073 -0.1921 + 2271TIP3 H229373 4.448 6.669 7.545 -0.2407 -0.3946 -1.3380 + 2272TIP3 OH229374 3.952 7.278 9.016 0.3561 0.5765 -0.4312 + 2272TIP3 H129375 3.920 7.307 9.102 -1.3414 -0.9731 -0.4856 + 2272TIP3 H229376 3.985 7.358 8.975 -1.3402 1.8796 0.5845 + 2273TIP3 OH229377 7.280 3.697 9.550 -0.5113 0.0934 0.0204 + 2273TIP3 H129378 7.344 3.738 9.608 0.1327 1.1811 -1.3966 + 2273TIP3 H229379 7.244 3.769 9.499 0.6605 -1.0358 -2.5812 + 2274TIP3 OH229380 1.106 6.026 9.807 0.5023 0.4601 0.4514 + 2274TIP3 H129381 1.172 5.959 9.789 0.2258 0.6504 -1.5139 + 2274TIP3 H229382 1.154 6.108 9.809 0.2283 0.8523 -2.9142 + 2275TIP3 OH229383 2.236 2.422 9.038 -0.4061 0.2463 0.3905 + 2275TIP3 H129384 2.260 2.340 9.083 -1.7556 -0.6195 -0.4042 + 2275TIP3 H229385 2.239 2.400 8.945 -1.1087 1.0040 0.1808 + 2276TIP3 OH229386 6.686 7.319 9.252 -0.3841 0.3973 0.0218 + 2276TIP3 H129387 6.774 7.288 9.272 0.0559 1.1262 -0.7061 + 2276TIP3 H229388 6.672 7.393 9.311 -0.7521 -0.0995 0.5612 + 2277TIP3 OH229389 3.684 4.502 9.802 0.1705 -0.2870 0.2023 + 2277TIP3 H129390 3.664 4.458 9.719 -0.1044 -0.4313 0.3457 + 2277TIP3 H229391 3.724 4.585 9.776 0.8234 -0.6778 -0.0678 + 2278TIP3 OH229392 2.430 7.092 9.848 -0.8549 0.1822 0.5269 + 2278TIP3 H129393 2.453 7.005 9.881 -1.9611 -1.0465 -1.7569 + 2278TIP3 H229394 2.504 7.116 9.791 0.1875 1.4969 2.3235 + 2279TIP3 OH229395 2.956 4.774 3.170 0.0188 0.1961 0.2683 + 2279TIP3 H129396 3.012 4.706 3.132 0.5048 1.0363 -0.5415 + 2279TIP3 H229397 3.009 4.813 3.239 0.5989 1.2422 -0.7435 + 2280TIP3 OH229398 2.561 0.958 0.695 -0.1793 0.1968 -0.1714 + 2280TIP3 H129399 2.489 1.012 0.728 -0.9519 0.4173 -2.0720 + 2280TIP3 H229400 2.529 0.924 0.612 1.8576 0.1305 -0.9886 + 2281TIP3 OH229401 7.139 5.802 8.710 -0.0964 0.4286 0.3328 + 2281TIP3 H129402 7.113 5.852 8.787 0.1227 -1.4235 1.6726 + 2281TIP3 H229403 7.059 5.793 8.659 -0.3355 1.3251 0.5379 + 2282TIP3 OH229404 6.467 4.018 0.663 -1.1095 -0.3265 -0.4816 + 2282TIP3 H129405 6.558 4.003 0.689 -1.6564 -1.0798 1.1468 + 2282TIP3 H229406 6.430 4.071 0.734 -1.9859 -0.1913 -1.0224 + 2283TIP3 OH229407 5.294 7.106 7.632 -0.0718 0.6698 0.0243 + 2283TIP3 H129408 5.293 7.191 7.589 -1.1309 0.5089 -0.3057 + 2283TIP3 H229409 5.215 7.106 7.686 1.1094 0.7890 1.8381 + 2284TIP3 OH229410 4.320 6.530 1.953 0.1266 0.3583 0.2085 + 2284TIP3 H129411 4.342 6.441 1.926 -1.1708 -0.4194 1.5297 + 2284TIP3 H229412 4.269 6.566 1.880 -2.7665 -1.4578 1.1350 + 2285TIP3 OH229413 0.129 5.484 8.171 0.0756 -0.3180 0.0447 + 2285TIP3 H129414 0.222 5.497 8.153 0.2166 -0.3092 0.7478 + 2285TIP3 H229415 0.091 5.459 8.087 1.0835 -2.2976 0.1266 + 2286TIP3 OH229416 3.241 5.398 2.133 -0.1074 -0.2993 0.1456 + 2286TIP3 H129417 3.232 5.434 2.221 0.5440 -0.9761 0.4954 + 2286TIP3 H229418 3.162 5.426 2.087 -1.0956 -1.0876 1.3405 + 2287TIP3 OH229419 0.266 4.843 6.486 -0.7251 0.3243 -0.1134 + 2287TIP3 H129420 0.302 4.797 6.562 -0.0931 -0.9825 -1.1673 + 2287TIP3 H229421 0.342 4.871 6.436 -1.1437 0.2964 -0.7794 + 2288TIP3 OH229422 6.334 3.623 9.782 -0.1500 0.3332 -0.3215 + 2288TIP3 H129423 6.412 3.678 9.792 0.2559 0.0758 -1.8681 + 2288TIP3 H229424 6.298 3.648 9.697 0.7627 -2.6040 -1.7017 + 2289TIP3 OH229425 5.135 7.543 7.768 -0.5485 -0.0878 -0.5467 + 2289TIP3 H129426 5.174 7.579 7.688 -1.2591 -2.8457 -2.2945 + 2289TIP3 H229427 5.195 7.568 7.838 2.3055 -0.9009 -2.5501 + 2290TIP3 OH229428 5.832 2.778 8.286 -0.1458 0.1788 0.2334 + 2290TIP3 H129429 5.868 2.721 8.218 -2.0159 0.7412 -1.2987 + 2290TIP3 H229430 5.763 2.727 8.327 -0.8925 0.8112 -0.2032 + 2291TIP3 OH229431 7.514 7.019 1.995 0.0319 0.1223 0.5598 + 2291TIP3 H129432 7.517 6.942 1.938 0.5128 -0.3875 1.2647 + 2291TIP3 H229433 7.604 7.030 2.026 -0.4595 -0.4598 2.3209 + 2292TIP3 OH229434 4.574 2.138 1.629 0.2429 0.1663 0.1730 + 2292TIP3 H129435 4.654 2.170 1.671 -0.7327 1.7360 0.9123 + 2292TIP3 H229436 4.518 2.215 1.621 -1.4100 -0.9782 0.1289 + 2293TIP3 OH229437 1.521 0.302 8.343 -0.2906 -0.1702 0.2844 + 2293TIP3 H129438 1.565 0.383 8.371 -0.5145 0.2160 -0.4508 + 2293TIP3 H229439 1.429 0.317 8.361 -0.3824 -0.0953 -0.2337 + 2294TIP3 OH229440 0.502 6.556 0.432 -0.1248 -0.1915 0.2482 + 2294TIP3 H129441 0.585 6.566 0.385 -0.3728 2.8601 0.2247 + 2294TIP3 H229442 0.436 6.554 0.362 -0.1742 -1.0537 0.3162 + 2295TIP3 OH229443 7.108 7.058 10.022 -0.5272 -0.3864 -0.0662 + 2295TIP3 H129444 7.193 7.017 10.009 0.7621 1.8653 0.7326 + 2295TIP3 H229445 7.082 7.088 9.935 2.3265 3.9105 0.2266 + 2296TIP3 OH229446 4.289 0.298 9.468 -0.3540 0.3717 0.5715 + 2296TIP3 H129447 4.293 0.211 9.508 0.9479 -0.1891 -0.7160 + 2296TIP3 H229448 4.374 0.338 9.486 -0.7817 1.2168 0.7755 + 2297TIP3 OH229449 6.418 4.289 1.254 -0.1330 0.1963 -0.3318 + 2297TIP3 H129450 6.505 4.311 1.220 0.3706 -0.7958 0.2953 + 2297TIP3 H229451 6.359 4.306 1.180 0.9154 -1.7247 -1.6849 + 2298TIP3 OH229452 2.984 2.384 1.574 0.6073 0.0953 0.4624 + 2298TIP3 H129453 3.051 2.349 1.516 0.8829 -0.1967 0.9517 + 2298TIP3 H229454 3.020 2.375 1.662 -0.1246 -0.1877 0.7435 + 2299TIP3 OH229455 3.298 2.013 9.290 0.1258 0.0516 0.2585 + 2299TIP3 H129456 3.315 2.021 9.384 -1.6215 1.0946 0.5203 + 2299TIP3 H229457 3.246 1.934 9.282 -1.4643 1.0333 0.4666 + 2300TIP3 OH229458 5.326 4.947 7.294 0.6935 -0.6499 -0.5847 + 2300TIP3 H129459 5.298 4.970 7.206 -1.1956 -0.6637 -0.0301 + 2300TIP3 H229460 5.421 4.959 7.293 0.5128 1.1454 -2.0879 + 2301TIP3 OH229461 0.768 5.703 2.675 -0.2429 -0.1806 -0.5033 + 2301TIP3 H129462 0.817 5.785 2.672 -1.4421 0.6023 0.1965 + 2301TIP3 H229463 0.676 5.731 2.682 -0.7840 -1.5813 -1.5436 + 2302TIP3 OH229464 2.973 0.316 9.962 0.0335 0.2381 0.4383 + 2302TIP3 H129465 2.997 0.408 9.946 0.4009 0.1219 0.3141 + 2302TIP3 H229466 2.993 0.272 9.880 3.6046 -0.7156 1.6504 + 2303TIP3 OH229467 6.659 1.192 9.440 -0.8527 -0.9054 0.0302 + 2303TIP3 H129468 6.691 1.113 9.484 -1.0862 -1.0310 -0.0241 + 2303TIP3 H229469 6.697 1.187 9.352 1.6543 0.5863 0.9252 + 2304TIP3 OH229470 5.839 7.457 9.400 -0.2385 -0.9648 -0.0211 + 2304TIP3 H129471 5.767 7.426 9.345 -0.0420 1.9633 -2.2470 + 2304TIP3 H229472 5.798 7.484 9.481 -2.2346 2.4183 -1.9174 + 2305TIP3 OH229473 1.714 5.543 8.835 -0.2140 0.4278 -0.1125 + 2305TIP3 H129474 1.618 5.533 8.838 -0.2261 0.3845 -0.6083 + 2305TIP3 H229475 1.736 5.579 8.921 -0.7628 1.1188 -0.2415 + 2306TIP3 OH229476 7.117 2.713 9.440 -0.5642 0.2552 -0.3513 + 2306TIP3 H129477 7.115 2.641 9.503 1.1263 -0.1400 -0.6911 + 2306TIP3 H229478 7.146 2.672 9.358 -1.5813 0.9766 -1.1054 + 2307TIP3 OH229479 0.529 4.944 0.387 0.3806 -0.1311 0.5181 + 2307TIP3 H129480 0.590 4.960 0.315 -0.2057 0.2133 0.0915 + 2307TIP3 H229481 0.459 4.892 0.347 -0.5419 1.0603 0.5540 + 2308TIP3 OH229482 6.987 0.053 0.303 0.3083 -0.5172 -0.6333 + 2308TIP3 H129483 6.946 -0.022 0.258 1.3074 -0.3633 -1.8495 + 2308TIP3 H229484 6.920 0.121 0.303 -0.2644 -1.0739 -0.4157 + 2309TIP3 OH229485 2.979 3.972 0.813 0.3168 -0.3436 0.2661 + 2309TIP3 H129486 2.984 4.062 0.846 0.8137 -0.1304 -0.3857 + 2309TIP3 H229487 3.027 3.974 0.731 -1.7155 -0.6314 -0.9958 + 2310TIP3 OH229488 3.499 1.256 9.682 -0.4580 -0.2217 -0.1267 + 2310TIP3 H129489 3.412 1.289 9.659 -1.7266 -2.5705 0.8743 + 2310TIP3 H229490 3.526 1.204 9.607 -0.2391 -0.0411 -0.1720 + 2311TIP3 OH229491 0.263 6.622 8.741 0.2428 -0.1542 0.3626 + 2311TIP3 H129492 0.312 6.633 8.822 0.8964 0.3700 -0.0862 + 2311TIP3 H229493 0.301 6.544 8.700 -0.0192 -0.3611 0.5119 + 2312TIP3 OH229494 3.691 1.427 8.220 -0.6382 -0.4446 0.6807 + 2312TIP3 H129495 3.723 1.516 8.210 -0.7784 -0.3529 1.0392 + 2312TIP3 H229496 3.608 1.436 8.266 -1.5946 -0.6133 -0.9425 + 2313TIP3 OH229497 2.703 2.073 8.600 0.2224 -0.4987 -0.4721 + 2313TIP3 H129498 2.651 2.061 8.679 -2.1685 3.9382 -1.0587 + 2313TIP3 H229499 2.735 2.163 8.605 4.1895 -1.5567 -2.4002 + 2314TIP3 OH229500 6.888 1.415 7.996 -0.2930 -0.2668 0.2637 + 2314TIP3 H129501 6.870 1.493 7.944 -2.1942 -1.2663 -0.7048 + 2314TIP3 H229502 6.877 1.443 8.086 1.5517 1.1450 0.0978 + 2315TIP3 OH229503 0.522 3.124 0.068 0.7971 -0.4138 0.2267 + 2315TIP3 H129504 0.542 3.165 0.152 0.3455 -2.1741 1.2656 + 2315TIP3 H229505 0.481 3.193 0.016 0.5323 0.5670 1.6851 + 2316TIP3 OH229506 3.774 6.228 1.112 0.5402 -0.3353 0.1685 + 2316TIP3 H129507 3.718 6.228 1.190 -0.0179 -0.1562 -0.2281 + 2316TIP3 H229508 3.731 6.168 1.051 -0.2752 1.1909 -0.8600 + 2317TIP3 OH229509 0.566 6.510 9.087 0.6607 0.8844 -0.3113 + 2317TIP3 H129510 0.623 6.452 9.037 2.2448 0.7860 1.5007 + 2317TIP3 H229511 0.623 6.581 9.117 -0.0757 0.6944 1.7101 + 2318TIP3 OH229512 3.306 1.787 2.791 -0.4447 0.2005 0.6476 + 2318TIP3 H129513 3.213 1.769 2.805 -0.7686 0.8704 -0.4768 + 2318TIP3 H229514 3.343 1.704 2.763 -1.6859 0.7864 -3.3841 + 2319TIP3 OH229515 1.408 0.610 9.587 0.2007 0.1117 0.6711 + 2319TIP3 H129516 1.447 0.657 9.514 -0.6062 -0.3406 -0.0626 + 2319TIP3 H229517 1.342 0.670 9.622 1.3081 0.7713 1.7503 + 2320TIP3 OH229518 2.249 6.166 0.474 -0.2258 -0.1051 -0.1230 + 2320TIP3 H129519 2.335 6.126 0.463 -0.7929 -1.0234 -1.5000 + 2320TIP3 H229520 2.258 6.254 0.437 0.1324 -0.1739 -0.1973 + 2321TIP3 OH229521 5.418 6.164 0.819 -0.5128 0.1886 -0.6644 + 2321TIP3 H129522 5.376 6.246 0.795 -0.6709 0.3420 0.0933 + 2321TIP3 H229523 5.390 6.102 0.752 0.6414 1.0478 -1.9604 + 2322TIP3 OH229524 6.836 2.217 8.883 -0.0700 -0.3030 -0.0335 + 2322TIP3 H129525 6.826 2.141 8.941 0.2766 1.3068 2.2357 + 2322TIP3 H229526 6.919 2.257 8.909 -0.8418 1.5554 -0.2759 + 2323TIP3 OH229527 2.621 2.785 9.268 -0.1285 0.2772 0.5699 + 2323TIP3 H129528 2.691 2.732 9.306 2.2554 1.7435 -1.4222 + 2323TIP3 H229529 2.667 2.852 9.217 -3.0274 1.0375 -1.2942 + 2324TIP3 OH229530 5.701 4.270 2.609 0.5421 -0.3621 0.4127 + 2324TIP3 H129531 5.741 4.305 2.689 0.9255 2.0514 -0.7508 + 2324TIP3 H229532 5.771 4.274 2.544 -0.8479 1.6112 -1.0483 + 2325TIP3 OH229533 6.781 0.909 8.600 0.3932 0.5617 0.3592 + 2325TIP3 H129534 6.820 0.902 8.513 0.3430 0.9351 0.3060 + 2325TIP3 H229535 6.852 0.888 8.661 0.8621 1.8973 0.2897 + 2326TIP3 OH229536 1.707 1.624 1.356 -0.3962 0.7159 -0.5804 + 2326TIP3 H129537 1.722 1.530 1.347 -1.2484 0.3466 1.2532 + 2326TIP3 H229538 1.787 1.657 1.395 -0.6883 0.4218 0.3132 + 2327TIP3 OH229539 1.984 1.806 1.807 0.0470 0.1141 -0.4190 + 2327TIP3 H129540 2.047 1.842 1.870 1.4871 0.5916 -2.0603 + 2327TIP3 H229541 1.910 1.778 1.861 0.4518 2.1057 1.3330 + 2328TIP3 OH229542 5.009 0.777 8.310 -0.2461 -0.5125 -0.3302 + 2328TIP3 H129543 5.102 0.791 8.328 -0.3152 0.0413 -0.3868 + 2328TIP3 H229544 5.004 0.767 8.215 -0.1657 -1.1948 -0.2684 + 2329TIP3 OH229545 1.804 3.602 8.510 0.2364 0.3134 0.1687 + 2329TIP3 H129546 1.753 3.526 8.536 0.7109 -0.3759 -0.8278 + 2329TIP3 H229547 1.888 3.566 8.480 -0.4484 0.9295 -2.8233 + 2330TIP3 OH229548 5.269 6.358 9.035 -0.1121 -0.2478 -0.6416 + 2330TIP3 H129549 5.246 6.353 8.943 2.3261 -0.6989 -1.2851 + 2330TIP3 H229550 5.297 6.269 9.058 -0.4291 -0.0787 0.4648 + 2331TIP3 OH229551 7.035 0.728 2.309 0.0083 -0.0149 0.2117 + 2331TIP3 H129552 7.007 0.776 2.230 -1.9037 -4.6217 -2.2975 + 2331TIP3 H229553 7.121 0.693 2.286 0.5974 0.6657 1.3000 + 2332TIP3 OH229554 5.340 2.516 7.535 -0.0239 0.1741 -0.0827 + 2332TIP3 H129555 5.354 2.567 7.456 0.4081 0.1663 -0.0128 + 2332TIP3 H229556 5.428 2.490 7.563 -0.0996 0.8925 0.8749 + 2333TIP3 OH229557 5.253 6.209 1.950 0.6929 -0.2410 0.1050 + 2333TIP3 H129558 5.309 6.185 1.876 -0.5118 -0.2312 -0.8273 + 2333TIP3 H229559 5.273 6.142 2.017 2.6573 0.4281 0.2687 + 2334TIP3 OH229560 7.292 6.341 9.834 -0.7242 0.0748 -0.0902 + 2334TIP3 H129561 7.368 6.282 9.834 -0.9664 -0.2473 0.2223 + 2334TIP3 H229562 7.271 6.352 9.742 -0.2360 0.2477 -0.1846 + 2335TIP3 OH229563 2.568 5.555 6.741 0.0806 0.2326 -0.0976 + 2335TIP3 H129564 2.479 5.526 6.718 -1.1102 2.3479 1.4777 + 2335TIP3 H229565 2.616 5.551 6.659 -1.6168 -0.4928 -1.1238 + 2336TIP3 OH229566 5.561 1.708 8.526 0.2114 0.1146 0.3702 + 2336TIP3 H129567 5.652 1.695 8.552 0.4681 -0.2828 -0.6887 + 2336TIP3 H229568 5.565 1.730 8.433 -0.6967 1.2774 0.5717 + 2337TIP3 OH229569 4.709 0.773 9.088 0.2895 -0.2720 -0.8549 + 2337TIP3 H129570 4.754 0.720 9.154 -0.8313 1.2124 1.2272 + 2337TIP3 H229571 4.617 0.748 9.097 -0.2997 2.0218 0.3177 + 2338TIP3 OH229572 0.286 0.287 7.854 -0.8995 -0.1926 -0.3881 + 2338TIP3 H129573 0.251 0.361 7.804 -0.7550 0.8957 1.0417 + 2338TIP3 H229574 0.381 0.297 7.847 -0.8017 1.3806 1.9292 + 2339TIP3 OH229575 4.772 5.750 8.273 -0.5271 -0.0837 -0.0244 + 2339TIP3 H129576 4.750 5.675 8.218 -1.3927 -0.8511 1.3264 + 2339TIP3 H229577 4.722 5.738 8.353 2.5997 -0.4009 2.0799 + 2340TIP3 OH229578 0.685 3.065 1.749 -0.1770 -0.0100 0.6679 + 2340TIP3 H129579 0.764 3.038 1.703 -0.0551 -1.5844 1.7265 + 2340TIP3 H229580 0.704 3.047 1.841 -1.2859 0.8380 1.0865 + 2341TIP3 OH229581 1.488 5.961 1.850 -0.6457 -0.3422 -0.1338 + 2341TIP3 H129582 1.495 5.866 1.837 0.7767 -0.3016 0.1108 + 2341TIP3 H229583 1.574 5.986 1.885 -0.9787 1.0475 -0.2640 + 2342TIP3 OH229584 4.829 5.053 1.030 -0.3349 0.4228 -0.6481 + 2342TIP3 H129585 4.806 4.980 0.972 0.1293 0.5373 -0.9857 + 2342TIP3 H229586 4.886 5.013 1.097 -1.8132 0.0541 0.4380 + 2343TIP3 OH229587 3.358 4.770 6.544 -0.2055 0.0489 0.2774 + 2343TIP3 H129588 3.300 4.785 6.619 -0.2676 0.1360 0.2107 + 2343TIP3 H229589 3.300 4.768 6.468 -0.2491 -0.8976 0.3232 + 2344TIP3 OH229590 6.646 2.420 3.244 -0.8723 -0.4403 0.3139 + 2344TIP3 H129591 6.654 2.329 3.216 0.1488 -0.9691 2.1948 + 2344TIP3 H229592 6.552 2.434 3.251 -1.0606 -1.1730 -0.5052 + 2345TIP3 OH229593 2.644 6.598 0.768 0.4461 -0.5125 -0.0864 + 2345TIP3 H129594 2.575 6.648 0.726 0.0589 -1.0525 -0.1137 + 2345TIP3 H229595 2.647 6.515 0.720 -0.1833 -1.2445 1.0719 + 2346TIP3 OH229596 7.400 3.372 2.409 0.2213 -0.1617 0.3747 + 2346TIP3 H129597 7.475 3.417 2.449 0.7677 -0.6497 -0.0749 + 2346TIP3 H229598 7.371 3.432 2.340 0.4741 -0.1622 0.2658 + 2347TIP3 OH229599 5.212 3.278 10.103 0.0607 -0.1316 0.0379 + 2347TIP3 H129600 5.208 3.373 10.118 -0.1061 0.0659 -1.1816 + 2347TIP3 H229601 5.254 3.269 10.017 -3.2113 -0.9942 -1.6341 + 2348TIP3 OH229602 7.529 1.114 1.866 0.0074 -0.3544 0.2480 + 2348TIP3 H129603 7.525 1.156 1.780 0.8075 -1.1995 -0.2319 + 2348TIP3 H229604 7.539 1.186 1.928 2.7486 0.1971 -0.6618 + 2349TIP3 OH229605 0.287 0.398 8.711 0.5109 -0.3588 0.5110 + 2349TIP3 H129606 0.285 0.373 8.803 1.4528 1.0157 0.9363 + 2349TIP3 H229607 0.340 0.330 8.669 -1.7591 -2.2515 0.5065 + 2350TIP3 OH229608 3.351 2.433 2.621 0.1971 -0.0156 -0.3931 + 2350TIP3 H129609 3.286 2.364 2.632 1.5251 -1.2890 -0.0859 + 2350TIP3 H229610 3.394 2.439 2.707 -0.3900 1.7748 -0.1701 + 2351TIP3 OH229611 0.286 6.014 1.436 -0.6219 -0.1189 -0.5114 + 2351TIP3 H129612 0.251 6.003 1.525 -1.0728 -1.1485 -0.8041 + 2351TIP3 H229613 0.277 6.108 1.418 1.2911 0.4862 1.2650 + 2352TIP3 OH229614 2.755 3.162 2.549 -0.2118 -0.1527 0.9354 + 2352TIP3 H129615 2.661 3.145 2.557 -0.9665 2.3870 -1.1112 + 2352TIP3 H229616 2.789 3.152 2.638 -2.6710 0.1095 1.9873 + 2353TIP3 OH229617 5.121 6.596 1.433 0.5109 -0.2559 0.4028 + 2353TIP3 H129618 5.169 6.592 1.350 1.8995 0.3619 1.1408 + 2353TIP3 H229619 5.061 6.521 1.430 1.6006 -1.1183 -0.5212 + 2354TIP3 OH229620 1.944 4.405 7.381 0.0567 0.1149 0.2592 + 2354TIP3 H129621 1.879 4.467 7.347 -0.2271 0.6896 1.7367 + 2354TIP3 H229622 1.901 4.319 7.374 -0.2161 0.2890 -0.2532 + 2355TIP3 OH229623 4.521 7.026 1.359 -0.1951 -0.1765 -0.3576 + 2355TIP3 H129624 4.580 7.099 1.377 0.8625 -1.2023 0.4584 + 2355TIP3 H229625 4.570 6.948 1.385 -1.8652 -1.0808 0.1982 + 2356TIP3 OH229626 4.485 0.754 9.271 0.1729 -0.7415 0.3756 + 2356TIP3 H129627 4.431 0.737 9.193 1.7025 0.2148 -0.9455 + 2356TIP3 H229628 4.515 0.844 9.260 -0.2469 -0.2859 2.5285 + 2357TIP3 OH229629 6.923 3.081 9.840 -0.4398 0.0652 0.3652 + 2357TIP3 H129630 6.853 3.016 9.847 -0.8326 0.4613 0.1593 + 2357TIP3 H229631 7.003 3.029 9.833 -0.6716 -0.3902 1.0067 + 2358TIP3 OH229632 0.652 1.519 0.182 -0.0674 0.0667 0.1843 + 2358TIP3 H129633 0.724 1.581 0.192 0.7786 -0.9952 0.8951 + 2358TIP3 H229634 0.660 1.487 0.092 1.5499 -1.4477 0.8242 + 2359TIP3 OH229635 3.719 1.498 7.306 0.0493 -0.3050 -0.0734 + 2359TIP3 H129636 3.736 1.422 7.361 0.4079 -0.4462 -0.3795 + 2359TIP3 H229637 3.806 1.525 7.274 0.1829 1.2747 1.4017 + 2360TIP3 OH229638 7.425 1.479 2.225 -1.0401 -0.1620 -0.0475 + 2360TIP3 H129639 7.412 1.466 2.319 -1.8634 -1.3776 -0.3119 + 2360TIP3 H229640 7.456 1.569 2.218 1.2067 -0.7002 1.5812 + 2361TIP3 OH229641 6.173 4.209 7.287 -0.3776 -0.0326 -0.2924 + 2361TIP3 H129642 6.109 4.279 7.277 0.7375 1.0726 0.1201 + 2361TIP3 H229643 6.258 4.253 7.283 0.3585 -1.4123 -0.4290 + 2362TIP3 OH229644 3.959 3.485 7.984 -0.4582 0.1217 -0.0636 + 2362TIP3 H129645 3.932 3.572 8.014 -0.4357 0.2116 -0.3025 + 2362TIP3 H229646 4.026 3.502 7.918 0.0922 -0.0989 0.4269 + 2363TIP3 OH229647 6.508 2.379 9.546 0.2053 0.2391 0.0117 + 2363TIP3 H129648 6.421 2.340 9.556 0.5055 -0.6736 -0.8602 + 2363TIP3 H229649 6.504 2.459 9.598 -2.0046 1.5543 -1.9726 + 2364TIP3 OH229650 6.774 2.161 7.381 -0.1757 0.3297 -0.3366 + 2364TIP3 H129651 6.690 2.207 7.384 0.6661 1.8631 0.7599 + 2364TIP3 H229652 6.823 2.205 7.312 -0.0891 -0.2674 -0.6629 + 2365TIP3 OH229653 7.306 6.102 7.831 -0.2174 -0.0056 0.3447 + 2365TIP3 H129654 7.212 6.118 7.829 -0.4067 -0.8586 1.2379 + 2365TIP3 H229655 7.328 6.077 7.741 -0.2788 2.9044 -0.5822 + 2366TIP3 OH229656 6.254 5.474 1.175 0.2623 -0.2006 -0.5788 + 2366TIP3 H129657 6.159 5.464 1.174 0.3181 -0.7434 -1.0402 + 2366TIP3 H229658 6.271 5.549 1.117 -0.0068 1.2822 1.1568 + 2367TIP3 OH229659 6.736 3.474 1.216 -0.7933 -0.0336 0.4272 + 2367TIP3 H129660 6.666 3.411 1.198 -1.0116 0.4860 -0.5828 + 2367TIP3 H229661 6.812 3.439 1.169 -1.2009 1.0031 -1.0592 + 2368TIP3 OH229662 5.242 5.089 7.038 -0.4523 0.2703 -0.0316 + 2368TIP3 H129663 5.191 5.169 7.038 -0.6092 0.2350 -2.3980 + 2368TIP3 H229664 5.329 5.115 7.007 -0.0247 -0.2456 0.6712 + 2369TIP3 OH229665 3.696 1.140 2.742 -0.1676 0.0671 0.1893 + 2369TIP3 H129666 3.778 1.188 2.727 -0.7573 0.7994 -0.8089 + 2369TIP3 H229667 3.720 1.048 2.733 0.2102 0.3273 -2.0506 + 2370TIP3 OH229668 1.252 2.565 1.687 -0.2613 -0.0459 -0.5026 + 2370TIP3 H129669 1.289 2.628 1.749 2.8740 -0.7389 -1.5055 + 2370TIP3 H229670 1.181 2.523 1.735 -0.6858 2.3269 1.1203 + 2371TIP3 OH229671 4.850 2.851 2.573 -0.2474 0.2941 -0.0112 + 2371TIP3 H129672 4.778 2.788 2.579 -0.9465 1.0685 -0.0548 + 2371TIP3 H229673 4.926 2.805 2.609 -0.4968 -0.9152 -0.9450 + 2372TIP3 OH229674 0.758 1.966 6.573 -0.3199 0.4036 0.3315 + 2372TIP3 H129675 0.725 1.879 6.593 3.4042 -1.6761 -1.5908 + 2372TIP3 H229676 0.680 2.021 6.572 -2.7577 -2.6479 2.4851 + 2373TIP3 OH229677 3.407 6.158 9.935 -0.3685 0.3108 -0.3708 + 2373TIP3 H129678 3.366 6.184 10.017 1.1920 -0.1814 0.6116 + 2373TIP3 H229679 3.476 6.223 9.921 0.5166 -0.5997 -0.3518 + 2374TIP3 OH229680 0.805 0.883 0.247 0.7793 -0.3015 0.2061 + 2374TIP3 H129681 0.778 0.883 0.156 2.3273 -0.1680 -0.2948 + 2374TIP3 H229682 0.808 0.975 0.272 2.4268 -0.1697 -0.3192 + 2375TIP3 OH229683 0.977 5.876 6.720 -0.1930 0.0265 0.3420 + 2375TIP3 H129684 1.036 5.931 6.771 0.6586 0.2245 -0.8371 + 2375TIP3 H229685 1.020 5.791 6.717 0.0507 0.1708 -0.5210 + 2376TIP3 OH229686 5.783 1.347 1.010 -0.1554 0.0143 -0.4775 + 2376TIP3 H129687 5.787 1.321 0.918 0.0429 -1.3588 -0.1070 + 2376TIP3 H229688 5.696 1.319 1.039 -0.6058 1.3349 -0.4744 + 2377TIP3 OH229689 5.059 4.603 0.201 -0.2023 -0.0735 -0.3134 + 2377TIP3 H129690 5.008 4.643 0.131 -0.7362 2.3145 1.2933 + 2377TIP3 H229691 5.009 4.526 0.227 -0.9525 0.0527 -1.3257 + 2378TIP3 OH229692 0.419 6.109 9.438 -0.2645 -0.0586 -0.1786 + 2378TIP3 H129693 0.484 6.109 9.368 0.1165 -0.8482 0.1726 + 2378TIP3 H229694 0.344 6.157 9.401 1.3568 3.0744 0.2229 + 2379TIP3 OH229695 4.182 4.469 1.200 0.1955 -0.2032 -0.2085 + 2379TIP3 H129696 4.274 4.445 1.213 -0.1046 -0.7576 1.1040 + 2379TIP3 H229697 4.176 4.492 1.107 1.7961 0.4923 -0.1788 + 2380TIP3 OH229698 5.637 4.946 3.122 0.4244 0.2917 -0.0862 + 2380TIP3 H129699 5.544 4.928 3.106 0.3637 -0.4494 0.9780 + 2380TIP3 H229700 5.670 4.867 3.164 0.9753 1.3980 1.6815 + 2381TIP3 OH229701 7.361 4.359 2.670 0.3413 -0.0741 -0.3720 + 2381TIP3 H129702 7.415 4.388 2.596 0.0144 -0.1248 -0.6349 + 2381TIP3 H229703 7.399 4.275 2.696 1.0275 0.3770 0.1161 + 2382TIP3 OH229704 4.251 0.814 8.694 0.4292 -0.4443 -0.0754 + 2382TIP3 H129705 4.181 0.867 8.731 1.1288 -0.6780 1.6593 + 2382TIP3 H229706 4.231 0.810 8.600 -1.5596 -0.0494 0.2911 + 2383TIP3 OH229707 1.317 1.279 8.203 0.2691 0.2327 0.2222 + 2383TIP3 H129708 1.363 1.197 8.224 -0.4403 0.1546 1.5806 + 2383TIP3 H229709 1.321 1.285 8.107 2.6213 -0.0384 0.2395 + 2384TIP3 OH229710 2.426 4.054 8.953 0.3456 -0.0174 -0.4032 + 2384TIP3 H129711 2.446 4.146 8.972 -1.2009 0.5424 -1.2387 + 2384TIP3 H229712 2.511 4.013 8.939 1.1465 0.9530 1.3692 + 2385TIP3 OH229713 2.888 0.963 8.948 0.2887 0.0536 0.2418 + 2385TIP3 H129714 2.841 1.039 8.983 2.6745 1.2576 0.9842 + 2385TIP3 H229715 2.825 0.891 8.957 -0.7562 1.1586 3.1279 + 2386TIP3 OH229716 4.435 7.077 8.790 -0.4721 -0.3772 -0.9374 + 2386TIP3 H129717 4.408 6.988 8.770 -2.7693 -0.7085 2.6527 + 2386TIP3 H229718 4.481 7.070 8.874 0.2686 1.7387 -1.0824 + 2387TIP3 OH229719 5.911 6.385 3.184 -0.4543 0.2566 0.0023 + 2387TIP3 H129720 6.005 6.402 3.174 -0.3540 -0.2246 0.1112 + 2387TIP3 H229721 5.897 6.300 3.142 -0.6556 -0.1485 0.8610 + 2388TIP3 OH229722 0.339 5.540 10.057 -0.4443 -0.1551 -0.4528 + 2388TIP3 H129723 0.361 5.615 10.002 0.1777 -0.9426 -1.3004 + 2388TIP3 H229724 0.271 5.493 10.009 -0.2461 -0.5796 -0.3314 + 2389TIP3 OH229725 3.780 2.120 0.096 0.0274 0.4927 -0.1166 + 2389TIP3 H129726 3.779 2.216 0.100 0.7973 0.5533 -0.9329 + 2389TIP3 H229727 3.774 2.101 0.002 -2.5650 -0.3276 0.1251 + 2390TIP3 OH229728 1.708 2.192 0.175 0.4791 0.2568 -0.1360 + 2390TIP3 H129729 1.717 2.283 0.148 -0.5955 0.1958 -0.7666 + 2390TIP3 H229730 1.689 2.197 0.269 -2.3189 0.8932 -0.6478 + 2391TIP3 OH229731 6.191 6.454 1.891 -0.0976 0.3779 -0.0177 + 2391TIP3 H129732 6.171 6.542 1.921 -0.9489 0.1470 0.1095 + 2391TIP3 H229733 6.198 6.402 1.970 -0.8646 0.0731 -0.1461 + 2392TIP3 OH229734 6.494 1.033 0.023 -0.5938 -0.2376 -0.7876 + 2392TIP3 H129735 6.539 0.954 0.052 -0.3157 0.1688 -0.0781 + 2392TIP3 H229736 6.404 1.006 0.007 -0.5193 -0.6791 -0.4712 + 2393TIP3 OH229737 6.344 0.501 1.830 0.0261 0.0912 0.1763 + 2393TIP3 H129738 6.437 0.496 1.807 -0.1969 -0.1409 -0.7334 + 2393TIP3 H229739 6.325 0.418 1.873 0.7977 1.1140 2.6839 + 2394TIP3 OH229740 4.514 7.511 9.438 0.1981 0.2864 0.1812 + 2394TIP3 H129741 4.479 7.551 9.517 0.5472 0.3461 0.3041 + 2394TIP3 H229742 4.505 7.417 9.452 1.1337 0.2610 0.6980 + 2395TIP3 OH229743 0.411 0.818 0.264 -0.1965 0.5904 0.0207 + 2395TIP3 H129744 0.500 0.781 0.264 0.4337 2.0358 -0.2541 + 2395TIP3 H229745 0.387 0.823 0.356 0.4750 1.2113 0.1772 + 2396TIP3 OH229746 6.768 2.528 3.502 0.3384 -0.7254 0.2070 + 2396TIP3 H129747 6.719 2.461 3.550 -0.3975 -0.1549 0.2635 + 2396TIP3 H229748 6.839 2.553 3.561 1.3295 -2.2672 -0.2682 + 2397TIP3 OH229749 3.846 4.609 2.733 0.4292 -0.4682 0.2892 + 2397TIP3 H129750 3.770 4.644 2.688 0.7382 -0.5819 -0.3325 + 2397TIP3 H229751 3.898 4.686 2.756 -0.1837 -0.3395 1.3091 + 2398TIP3 OH229752 1.417 5.089 1.311 0.0796 0.3851 -0.4056 + 2398TIP3 H129753 1.479 5.065 1.243 1.0030 -2.9823 1.3998 + 2398TIP3 H229754 1.379 5.006 1.340 -3.5364 2.0522 0.2807 + 2399TIP3 OH229755 5.142 0.966 0.293 -0.5780 -0.0469 -0.6809 + 2399TIP3 H129756 5.104 0.884 0.262 -0.1297 -0.7817 0.6610 + 2399TIP3 H229757 5.067 1.014 0.331 -0.5883 -0.4984 -0.1144 + 2400TIP3 OH229758 0.974 7.252 9.946 -0.0012 -0.0463 -0.1471 + 2400TIP3 H129759 0.939 7.171 9.983 -0.1524 1.4265 3.3256 + 2400TIP3 H229760 1.069 7.238 9.942 -0.0815 -0.5885 -0.1372 + 2401TIP3 OH229761 2.225 4.830 9.174 0.2296 0.0815 0.0243 + 2401TIP3 H129762 2.157 4.781 9.220 -0.1416 -0.3107 -0.9205 + 2401TIP3 H229763 2.217 4.803 9.083 0.4539 1.4066 -0.4080 + 2402TIP3 OH229764 1.964 3.256 9.216 0.3083 -0.1393 0.6458 + 2402TIP3 H129765 1.979 3.290 9.128 -0.8730 -0.0322 0.4589 + 2402TIP3 H229766 1.983 3.330 9.274 -0.2564 0.2301 0.3751 + 2403TIP3 OH229767 3.861 5.340 0.871 -0.1607 0.5690 -0.6303 + 2403TIP3 H129768 3.955 5.346 0.858 -0.1118 -2.1088 -2.1170 + 2403TIP3 H229769 3.838 5.252 0.842 -3.1354 1.1325 -0.2933 + 2404TIP3 OH229770 5.762 1.280 2.476 -0.0125 0.1327 0.2325 + 2404TIP3 H129771 5.718 1.196 2.463 -1.9274 1.2234 -0.7587 + 2404TIP3 H229772 5.832 1.280 2.411 -0.6286 -0.3176 -0.4485 + 2405TIP3 OH229773 5.117 4.484 3.748 -0.1044 0.2506 0.1857 + 2405TIP3 H129774 5.063 4.481 3.669 -0.2620 0.6737 0.2741 + 2405TIP3 H229775 5.118 4.577 3.773 2.2568 0.6122 -0.9374 + 2406TIP3 OH229776 6.216 3.335 2.534 -0.0982 -0.5263 -0.1440 + 2406TIP3 H129777 6.277 3.280 2.483 -1.7389 -2.0448 -0.5758 + 2406TIP3 H229778 6.146 3.356 2.472 -0.2748 0.7795 0.4812 + 2407TIP3 OH229779 1.876 4.262 8.542 0.1620 -0.2008 0.3234 + 2407TIP3 H129780 1.821 4.245 8.465 0.3879 1.4332 -0.2376 + 2407TIP3 H229781 1.872 4.357 8.554 0.8269 -0.3337 1.8235 + 2408TIP3 OH229782 3.063 3.376 8.968 0.2609 -0.0102 0.6234 + 2408TIP3 H129783 3.059 3.391 8.874 -1.6030 1.8178 0.9186 + 2408TIP3 H229784 2.987 3.423 9.003 -0.3635 -2.4094 2.8402 + 2409TIP3 OH229785 7.206 3.049 3.537 -0.0010 -0.4418 0.1087 + 2409TIP3 H129786 7.183 3.137 3.507 -0.3279 -0.1774 1.0799 + 2409TIP3 H229787 7.124 3.012 3.569 0.1966 -0.9782 0.0123 + 2410TIP3 OH229788 5.437 4.982 1.321 0.2780 0.0562 -0.0981 + 2410TIP3 H129789 5.445 4.887 1.322 2.2386 0.0830 3.5549 + 2410TIP3 H229790 5.518 5.013 1.280 -0.2870 0.2456 -1.1372 + 2411TIP3 OH229791 1.596 1.507 8.188 -0.2360 0.0847 -0.3271 + 2411TIP3 H129792 1.618 1.548 8.105 -3.5051 -1.8157 -2.3454 + 2411TIP3 H229793 1.559 1.578 8.241 -0.6620 0.8363 -1.5912 + 2412TIP3 OH229794 1.347 5.915 7.131 -0.5335 -0.3906 -0.0745 + 2412TIP3 H129795 1.284 5.947 7.197 -0.1670 0.6021 -0.1822 + 2412TIP3 H229796 1.347 5.984 7.064 1.0143 -0.1395 0.1556 + 2413TIP3 OH229797 4.036 2.450 9.590 -0.0682 -0.0273 -0.3546 + 2413TIP3 H129798 4.046 2.510 9.516 -2.1467 0.6427 -0.1638 + 2413TIP3 H229799 3.995 2.372 9.553 1.3628 -0.8306 -0.3437 + 2414TIP3 OH229800 3.105 3.792 0.169 0.0238 0.5820 -0.1144 + 2414TIP3 H129801 3.167 3.743 0.116 -1.8575 -1.6451 -0.3845 + 2414TIP3 H229802 3.020 3.777 0.128 -1.2179 0.4776 2.3140 + 2415TIP3 OH229803 7.339 4.459 7.728 0.1112 0.0459 0.4369 + 2415TIP3 H129804 7.340 4.537 7.672 1.4430 0.7064 1.3088 + 2415TIP3 H229805 7.249 4.427 7.723 -0.5116 1.7144 0.1542 + 2416TIP3 OH229806 0.985 1.458 8.301 0.5779 -0.1508 -0.3037 + 2416TIP3 H129807 1.019 1.369 8.287 1.4000 0.1613 -0.3102 + 2416TIP3 H229808 1.036 1.513 8.241 -0.0458 0.3059 -0.4224 + 2417TIP3 OH229809 3.494 1.495 3.117 0.3284 0.9568 -0.5202 + 2417TIP3 H129810 3.529 1.429 3.058 -1.1675 1.4517 -2.0554 + 2417TIP3 H229811 3.400 1.493 3.101 -0.3388 0.2586 2.7907 + 2418TIP3 OH229812 7.070 1.618 1.948 0.1568 -0.3456 -0.3418 + 2418TIP3 H129813 7.162 1.604 1.968 -0.1342 0.4000 1.8495 + 2418TIP3 H229814 7.067 1.705 1.907 0.3081 0.2966 0.9622 + 2419TIP3 OH229815 2.273 6.779 1.929 -0.2233 -0.2670 -0.2958 + 2419TIP3 H129816 2.228 6.719 1.989 -1.0507 -0.8459 -1.4565 + 2419TIP3 H229817 2.261 6.740 1.843 2.0900 -0.1561 -0.7353 + 2420TIP3 OH229818 2.356 6.659 7.505 0.4629 0.0240 0.1378 + 2420TIP3 H129819 2.357 6.623 7.417 -0.4483 -0.1897 0.2043 + 2420TIP3 H229820 2.314 6.591 7.558 -1.1825 1.0941 0.2907 + 2421TIP3 OH229821 5.595 2.260 9.061 0.0203 0.4523 0.9387 + 2421TIP3 H129822 5.592 2.164 9.059 0.7207 0.4174 1.0815 + 2421TIP3 H229823 5.552 2.288 8.981 -0.7840 0.0375 1.2142 + 2422TIP3 OH229824 2.274 5.685 7.808 -0.0473 0.0664 -0.2422 + 2422TIP3 H129825 2.198 5.740 7.827 -0.2336 -0.7793 1.7924 + 2422TIP3 H229826 2.248 5.633 7.732 -1.3739 0.0688 0.1792 + 2423TIP3 OH229827 2.931 0.251 1.046 -0.3793 0.1347 -0.0861 + 2423TIP3 H129828 2.986 0.329 1.037 0.6890 -0.1650 2.7330 + 2423TIP3 H229829 2.971 0.186 0.988 -0.0066 1.0437 -0.8632 + 2424TIP3 OH229830 0.042 2.134 1.222 0.0742 -0.3135 0.6350 + 2424TIP3 H129831 0.026 2.041 1.233 -0.7558 -0.5649 -2.0589 + 2424TIP3 H229832 0.025 2.172 1.308 -0.6437 -2.4834 1.5043 + 2425TIP3 OH229833 4.124 6.665 0.552 0.4799 0.1802 0.1500 + 2425TIP3 H129834 4.084 6.697 0.634 -0.4708 -1.3469 0.3201 + 2425TIP3 H229835 4.050 6.636 0.499 1.2706 -2.2923 0.2626 + 2426TIP3 OH229836 0.709 1.190 7.988 0.2190 -0.3525 0.0791 + 2426TIP3 H129837 0.720 1.096 7.972 0.8145 -0.0148 -1.7318 + 2426TIP3 H229838 0.796 1.220 8.015 -0.0006 -0.3239 0.7798 + 2427TIP3 OH229839 4.446 7.226 2.867 -0.0277 0.1045 -0.2426 + 2427TIP3 H129840 4.467 7.277 2.945 -0.6846 -2.5763 1.8714 + 2427TIP3 H229841 4.353 7.244 2.852 0.0214 0.3987 -0.1939 + 2428TIP3 OH229842 5.625 2.106 3.340 -0.0800 -0.1249 0.2326 + 2428TIP3 H129843 5.700 2.165 3.337 -0.2552 0.1231 0.5474 + 2428TIP3 H229844 5.549 2.164 3.345 -0.2535 -0.3749 0.5734 + 2429TIP3 OH229845 5.685 7.035 1.089 -0.4261 0.7383 0.1157 + 2429TIP3 H129846 5.691 6.964 1.025 -0.4845 1.4938 -0.7469 + 2429TIP3 H229847 5.737 7.106 1.051 -1.0018 1.4301 0.5975 + 2430TIP3 OH229848 5.469 1.257 9.077 -0.3467 0.2063 0.6166 + 2430TIP3 H129849 5.413 1.290 9.006 1.0760 1.0735 -0.1482 + 2430TIP3 H229850 5.554 1.298 9.061 -0.0893 0.7992 3.1137 + 2431TIP3 OH229851 6.069 0.880 7.038 -0.6835 -0.0491 -0.0354 + 2431TIP3 H129852 5.986 0.858 7.079 -1.4537 1.0574 -0.9561 + 2431TIP3 H229853 6.123 0.914 7.110 -1.4301 0.3315 0.3523 + 2432TIP3 OH229854 7.188 0.324 9.126 -0.4651 0.0145 -0.1324 + 2432TIP3 H129855 7.258 0.283 9.076 -0.6646 0.6588 -0.9799 + 2432TIP3 H229856 7.233 0.381 9.188 -0.1578 -2.0448 1.6447 + 2433TIP3 OH229857 2.125 1.835 8.929 0.3984 0.2340 -0.1617 + 2433TIP3 H129858 2.056 1.833 8.995 1.1358 2.0948 0.7278 + 2433TIP3 H229859 2.080 1.852 8.847 -0.6743 -3.2026 -0.4524 + 2434TIP3 OH229860 4.704 6.618 0.026 -0.3026 -0.2935 0.3701 + 2434TIP3 H129861 4.734 6.592 0.113 1.1405 1.6780 0.5336 + 2434TIP3 H229862 4.777 6.599 -0.032 -0.2633 0.7564 0.0490 + 2435TIP3 OH229863 3.135 7.027 0.927 -0.3295 -0.2125 0.3315 + 2435TIP3 H129864 3.191 7.078 0.986 -1.5252 0.7312 0.6991 + 2435TIP3 H229865 3.191 6.956 0.897 1.8151 1.8814 -1.0669 + 2436TIP3 OH229866 5.600 5.074 9.431 0.4636 0.3216 -0.5622 + 2436TIP3 H129867 5.515 5.087 9.473 -0.1417 -2.2151 -0.8277 + 2436TIP3 H229868 5.590 4.992 9.383 3.0254 0.0345 -0.7305 + 2437TIP3 OH229869 5.276 3.038 8.019 -0.2865 0.2986 0.2143 + 2437TIP3 H129870 5.340 3.109 8.024 0.6606 -0.3602 -1.5657 + 2437TIP3 H229871 5.307 2.983 7.946 -0.6754 -2.2343 1.8416 + 2438TIP3 OH229872 4.294 7.030 9.535 0.5670 0.2905 0.0178 + 2438TIP3 H129873 4.216 6.976 9.544 0.6007 0.3789 0.9762 + 2438TIP3 H229874 4.262 7.116 9.508 0.0769 0.9389 2.4059 + 2439TIP3 OH229875 3.164 1.502 2.347 0.6038 0.0683 -0.4759 + 2439TIP3 H129876 3.210 1.581 2.319 -1.2476 0.7600 -1.7452 + 2439TIP3 H229877 3.093 1.535 2.402 1.9563 -1.0309 2.1293 + 2440TIP3 OH229878 3.933 4.195 9.504 0.0310 0.1438 0.7599 + 2440TIP3 H129879 3.965 4.243 9.581 -0.3483 -1.8534 2.2625 + 2440TIP3 H229880 4.009 4.145 9.473 -0.3711 -0.8930 1.3665 + 2441TIP3 OH229881 6.407 5.965 0.042 -0.0024 -0.1545 -0.2346 + 2441TIP3 H129882 6.416 5.881 0.086 -0.0725 -0.7018 -1.2373 + 2441TIP3 H229883 6.440 6.029 0.105 -0.9215 -0.8137 0.9382 + 2442TIP3 OH229884 6.424 1.222 0.542 -0.0559 -0.3053 0.3066 + 2442TIP3 H129885 6.394 1.177 0.463 -0.1279 -2.0354 1.2617 + 2442TIP3 H229886 6.387 1.310 0.536 1.8085 0.4097 -2.6898 + 2443TIP3 OH229887 0.142 4.344 1.813 0.1027 -0.8598 0.3944 + 2443TIP3 H129888 0.084 4.268 1.805 -1.2152 -0.0643 1.7090 + 2443TIP3 H229889 0.094 4.415 1.771 0.1379 -0.2118 1.4027 + 2444TIP3 OH229890 0.808 1.812 6.949 -0.0117 0.1604 0.0865 + 2444TIP3 H129891 0.827 1.866 6.873 -1.5300 -1.5189 -1.5799 + 2444TIP3 H229892 0.818 1.722 6.919 -0.3312 -0.5626 1.9724 + 2445TIP3 OH229893 3.935 0.247 8.944 -0.3729 0.6812 -0.1092 + 2445TIP3 H129894 3.842 0.264 8.952 -0.3744 0.1427 1.2199 + 2445TIP3 H229895 3.958 0.200 9.024 0.6526 -0.8892 -1.2518 + 2446TIP3 OH229896 3.809 3.226 7.941 -0.2403 1.0058 -0.4596 + 2446TIP3 H129897 3.851 3.312 7.949 0.6546 0.6285 -0.9983 + 2446TIP3 H229898 3.871 3.165 7.981 -0.5718 0.5171 -0.6830 + 2447TIP3 OH229899 6.007 5.020 2.953 0.6076 0.1931 0.3367 + 2447TIP3 H129900 5.980 5.063 2.872 -1.9107 -2.5648 -0.4906 + 2447TIP3 H229901 6.025 5.092 3.014 -0.1736 2.3533 -1.8094 + 2448TIP3 OH229902 4.673 4.878 7.848 0.1442 -0.1487 -0.5566 + 2448TIP3 H129903 4.609 4.808 7.860 0.7043 -0.7332 -0.9233 + 2448TIP3 H229904 4.756 4.833 7.834 1.6833 0.4187 4.5325 + 2449TIP3 OH229905 6.682 1.610 6.557 0.2171 0.5139 -0.2091 + 2449TIP3 H129906 6.649 1.555 6.486 -1.1232 3.1821 -1.8216 + 2449TIP3 H229907 6.769 1.636 6.528 -0.4017 1.7550 -1.0570 + 2450TIP3 OH229908 0.950 6.570 7.052 -0.3155 0.3194 0.3964 + 2450TIP3 H129909 0.961 6.481 7.020 1.7048 0.6037 0.1765 + 2450TIP3 H229910 0.998 6.624 6.990 -0.5515 1.4366 1.1545 + 2451TIP3 OH229911 0.178 5.162 9.723 -0.1228 -0.5294 -0.2819 + 2451TIP3 H129912 0.146 5.188 9.636 -0.5286 -0.1806 -0.0374 + 2451TIP3 H229913 0.124 5.086 9.747 0.2608 -0.8719 -0.5020 + 2452TIP3 OH229914 2.432 4.263 8.460 -0.5599 -0.0555 0.1986 + 2452TIP3 H129915 2.474 4.298 8.382 -0.4132 0.4477 0.4986 + 2452TIP3 H229916 2.341 4.248 8.435 -0.0945 -1.7159 -0.6419 + 2453TIP3 OH229917 6.734 0.364 8.620 0.3628 0.2533 0.0641 + 2453TIP3 H129918 6.709 0.378 8.529 1.4110 1.6647 -0.0276 + 2453TIP3 H229919 6.736 0.268 8.629 -1.2641 0.0793 -0.9361 + 2454TIP3 OH229920 2.748 0.514 6.916 -0.1555 0.0907 -0.1851 + 2454TIP3 H129921 2.719 0.597 6.877 -0.7768 -0.7365 -1.5461 + 2454TIP3 H229922 2.694 0.448 6.874 -1.4598 -0.8519 2.6730 + 2455TIP3 OH229923 6.041 4.215 8.334 -0.2467 -0.0632 -0.5524 + 2455TIP3 H129924 6.030 4.295 8.284 -0.4705 -0.0658 -0.5091 + 2455TIP3 H229925 6.052 4.244 8.425 0.4012 -0.0445 -0.6277 + 2456TIP3 OH229926 1.515 5.259 7.334 0.5347 0.5307 -0.5734 + 2456TIP3 H129927 1.466 5.199 7.277 -0.7877 0.7117 0.3354 + 2456TIP3 H229928 1.603 5.221 7.337 0.3035 -0.1688 -1.7211 + 2457TIP3 OH229929 2.454 5.825 2.643 -0.3815 0.1951 -0.5253 + 2457TIP3 H129930 2.374 5.799 2.689 -0.0314 -1.6449 -0.8616 + 2457TIP3 H229931 2.433 5.813 2.550 0.3851 -0.6913 -0.5987 + 2458TIP3 OH229932 2.536 1.649 7.741 -0.7910 0.2228 -0.7972 + 2458TIP3 H129933 2.587 1.730 7.741 -2.5126 1.3547 -1.2444 + 2458TIP3 H229934 2.580 1.592 7.678 1.8683 -0.1865 1.2658 + 2459TIP3 OH229935 4.197 0.355 0.726 0.4272 -0.0951 0.5341 + 2459TIP3 H129936 4.127 0.420 0.721 1.2692 0.7795 -0.7216 + 2459TIP3 H229937 4.252 0.384 0.798 0.9741 0.8224 -0.2180 + 2460TIP3 OH229938 6.256 6.372 9.881 -0.4463 0.0776 0.3119 + 2460TIP3 H129939 6.230 6.437 9.815 -1.1180 0.1594 0.6474 + 2460TIP3 H229940 6.320 6.417 9.936 1.4304 -0.5099 -1.2679 + 2461TIP3 OH229941 6.241 5.299 2.100 -0.0988 0.7605 -0.3640 + 2461TIP3 H129942 6.323 5.256 2.077 0.5545 0.4769 2.1619 + 2461TIP3 H229943 6.183 5.228 2.126 -0.2758 1.1178 0.2472 + 2462TIP3 OH229944 7.093 7.197 2.908 0.7239 0.0613 -0.2153 + 2462TIP3 H129945 7.162 7.201 2.842 0.5762 1.3173 -0.3228 + 2462TIP3 H229946 7.139 7.171 2.988 1.3725 1.0366 -0.2490 + 2463TIP3 OH229947 5.213 5.920 8.573 -0.4372 -0.0653 0.0151 + 2463TIP3 H129948 5.304 5.902 8.596 -0.8935 -1.7475 0.7085 + 2463TIP3 H229949 5.186 5.844 8.520 -0.7909 1.5033 -2.2350 + 2464TIP3 OH229950 4.113 5.792 9.788 0.1699 0.3745 -0.1990 + 2464TIP3 H129951 4.167 5.760 9.860 1.6741 0.8008 -1.0856 + 2464TIP3 H229952 4.097 5.884 9.808 -0.2992 0.2339 0.0926 + 2465TIP3 OH229953 2.511 0.499 2.415 0.7438 -0.4155 -0.1084 + 2465TIP3 H129954 2.462 0.543 2.484 -0.8967 -3.7550 1.0277 + 2465TIP3 H229955 2.544 0.419 2.456 1.6356 -1.4241 -2.6248 + 2466TIP3 OH229956 7.267 6.962 2.776 -0.2607 0.6519 -0.1629 + 2466TIP3 H129957 7.235 6.953 2.865 -0.6332 2.7246 -0.0406 + 2466TIP3 H229958 7.231 7.045 2.745 1.4212 0.9307 -1.5761 + 2467TIP3 OH229959 1.416 1.441 1.083 0.1999 0.2662 0.3100 + 2467TIP3 H129960 1.375 1.453 0.997 -0.3419 -0.5262 0.4438 + 2467TIP3 H229961 1.496 1.494 1.079 1.0887 -1.0853 -1.3295 + 2468TIP3 OH229962 5.165 2.147 7.092 0.9876 -0.3417 0.0343 + 2468TIP3 H129963 5.198 2.060 7.068 1.0132 0.2439 -2.3172 + 2468TIP3 H229964 5.230 2.207 7.056 -0.9907 0.7400 -1.9614 + 2469TIP3 OH229965 2.708 4.833 8.449 0.0159 0.2577 -0.3830 + 2469TIP3 H129966 2.753 4.846 8.533 0.3796 -3.6228 0.2148 + 2469TIP3 H229967 2.767 4.870 8.384 0.6585 1.5989 0.9027 + 2470TIP3 OH229968 6.108 1.528 8.968 -0.0212 -0.1046 -0.4887 + 2470TIP3 H129969 6.095 1.467 9.041 -2.0811 0.8054 -0.0172 + 2470TIP3 H229970 6.127 1.472 8.893 -1.1353 -1.3053 0.0877 + 2471TIP3 OH229971 4.779 5.577 2.287 -0.3878 -0.0013 0.2150 + 2471TIP3 H129972 4.778 5.606 2.378 1.9021 -0.9835 0.6311 + 2471TIP3 H229973 4.738 5.649 2.239 -0.7157 1.0012 1.8941 + 2472TIP3 OH229974 5.863 5.855 2.165 0.3200 -0.5090 -0.5290 + 2472TIP3 H129975 5.944 5.808 2.188 0.0046 -1.8722 -1.9644 + 2472TIP3 H229976 5.801 5.785 2.143 -1.1450 0.5335 0.1977 + 2473TIP3 OH229977 3.463 0.813 8.486 -0.3135 -0.4524 -1.0602 + 2473TIP3 H129978 3.557 0.827 8.501 -0.3296 -0.0088 -1.3460 + 2473TIP3 H229979 3.457 0.787 8.395 -0.4489 -0.7141 -0.9777 + 2474TIP3 OH229980 7.341 3.747 3.430 0.2540 -0.3258 0.1785 + 2474TIP3 H129981 7.378 3.672 3.476 -2.3514 -0.8548 1.6302 + 2474TIP3 H229982 7.285 3.708 3.362 -1.3169 0.2063 1.1017 + 2475TIP3 OH229983 7.230 5.392 8.050 0.3340 -0.6673 0.1487 + 2475TIP3 H129984 7.182 5.473 8.031 -1.1068 -1.4353 0.3946 + 2475TIP3 H229985 7.230 5.387 8.146 2.7769 0.3823 0.2657 + 2476TIP3 OH229986 0.041 1.840 8.413 0.1409 -0.8744 -0.2673 + 2476TIP3 H129987 0.124 1.870 8.450 -0.1284 -0.2172 -0.1869 + 2476TIP3 H229988 0.052 1.745 8.404 0.7693 -0.8401 0.0704 + 2477TIP3 OH229989 0.367 3.759 8.274 -0.4621 -0.1409 0.3657 + 2477TIP3 H129990 0.428 3.716 8.215 -1.4247 -1.2337 0.1089 + 2477TIP3 H229991 0.329 3.830 8.222 -3.3709 -2.7483 -1.4936 + 2478TIP3 OH229992 6.678 5.873 9.653 0.0430 0.1055 -0.5618 + 2478TIP3 H129993 6.602 5.921 9.685 1.1746 2.9480 -1.8627 + 2478TIP3 H229994 6.750 5.903 9.708 0.3002 -3.0016 1.0690 + 2479TIP3 OH229995 2.659 4.577 8.843 0.1989 -0.2121 0.1950 + 2479TIP3 H129996 2.719 4.573 8.768 1.2404 0.5783 0.9525 + 2479TIP3 H229997 2.713 4.613 8.914 -1.2517 0.7868 0.8301 + 2480TIP3 OH229998 3.713 1.320 7.970 -0.3958 -0.7593 -0.0124 + 2480TIP3 H129999 3.807 1.313 7.981 -0.3236 -0.5005 -0.4320 + 2480TIP3 H230000 3.684 1.374 8.044 0.1455 1.3877 -1.2876 + 2481TIP3 OH230001 6.246 0.259 2.234 0.5242 -0.2706 0.0172 + 2481TIP3 H130002 6.241 0.176 2.283 0.5913 0.7883 1.9448 + 2481TIP3 H230003 6.187 0.317 2.282 -0.8401 0.3635 -2.2909 + 2482TIP3 OH230004 4.422 3.152 1.728 0.1682 0.7648 -0.5104 + 2482TIP3 H130005 4.411 3.057 1.730 -0.1687 0.7929 -0.8340 + 2482TIP3 H230006 4.505 3.168 1.773 -0.8228 0.5024 1.5202 + 2483TIP3 OH230007 3.509 3.117 1.602 -0.5536 0.1133 0.6940 + 2483TIP3 H130008 3.576 3.073 1.654 -1.4054 -1.1984 0.7314 + 2483TIP3 H230009 3.431 3.063 1.612 -1.3991 1.1461 -0.0223 + 2484TIP3 OH230010 5.499 0.558 1.981 -0.2335 -0.0691 0.1871 + 2484TIP3 H130011 5.563 0.585 2.047 0.6803 -1.8222 0.0924 + 2484TIP3 H230012 5.462 0.640 1.948 -0.4264 0.8639 2.5715 + 2485TIP3 OH230013 4.914 0.675 0.966 0.1476 0.2019 0.4947 + 2485TIP3 H130014 4.888 0.585 0.983 2.8788 -0.7126 0.3646 + 2485TIP3 H230015 4.914 0.717 1.052 0.2679 -0.3452 0.7629 + 2486TIP3 OH230016 2.663 6.795 1.578 0.3661 0.1217 -0.1853 + 2486TIP3 H130017 2.613 6.807 1.497 1.0664 0.7033 -0.5449 + 2486TIP3 H230018 2.597 6.778 1.645 -0.2999 0.6327 -0.6998 + 2487TIP3 OH230019 2.934 6.468 9.235 0.3874 -0.7472 -0.0128 + 2487TIP3 H130020 2.957 6.478 9.327 1.7093 -3.5352 0.0783 + 2487TIP3 H230021 3.013 6.491 9.187 -0.1859 0.3490 -0.4686 + 2488TIP3 OH230022 4.900 3.863 0.651 -0.1951 0.1702 -0.0790 + 2488TIP3 H130023 4.833 3.812 0.606 -0.1442 0.8468 -0.9523 + 2488TIP3 H230024 4.916 3.938 0.594 1.0370 0.2154 0.2868 + 2489TIP3 OH230025 2.557 3.587 1.443 -1.0819 -0.1590 -0.2569 + 2489TIP3 H130026 2.620 3.628 1.384 -2.3947 0.3715 -1.3593 + 2489TIP3 H230027 2.525 3.658 1.498 0.1759 -0.6620 1.1852 + 2490TIP3 OH230028 0.790 0.115 7.871 0.2804 0.0498 -0.2367 + 2490TIP3 H130029 0.795 0.021 7.890 -1.2248 0.3201 1.8277 + 2490TIP3 H230030 0.854 0.129 7.801 0.9045 -2.4112 -0.2379 + 2491TIP3 OH230031 3.648 4.039 9.277 0.0508 0.4186 -0.0113 + 2491TIP3 H130032 3.600 4.019 9.197 -0.2332 -1.3829 0.5787 + 2491TIP3 H230033 3.739 4.048 9.249 -0.0722 -0.0115 -0.5622 + 2492TIP3 OH230034 2.295 2.000 9.372 -0.9783 -0.1352 -0.0187 + 2492TIP3 H130035 2.338 1.961 9.295 1.6792 1.0365 0.7364 + 2492TIP3 H230036 2.368 2.022 9.430 -2.6603 2.1392 1.3496 + 2493TIP3 OH230037 5.236 4.523 8.527 0.0955 0.4633 0.4672 + 2493TIP3 H130038 5.203 4.512 8.438 -2.5704 1.2679 1.2569 + 2493TIP3 H230039 5.256 4.434 8.556 -0.8012 -0.0128 -0.3124 + 2494TIP3 OH230040 6.620 1.114 8.477 0.2736 0.2235 -0.0717 + 2494TIP3 H130041 6.535 1.073 8.466 0.8310 -0.9807 -0.1100 + 2494TIP3 H230042 6.663 1.062 8.545 1.4164 0.0388 -0.8894 + 2495TIP3 OH230043 1.872 2.731 9.642 0.2727 0.0402 -0.0970 + 2495TIP3 H130044 1.804 2.773 9.590 0.1070 -0.6094 -0.4193 + 2495TIP3 H230045 1.893 2.651 9.594 0.5897 -0.2372 0.4925 + 2496TIP3 OH230046 0.567 4.391 1.964 -0.2289 0.4668 0.3788 + 2496TIP3 H130047 0.519 4.469 1.994 -0.7097 0.4864 -0.4114 + 2496TIP3 H230048 0.551 4.388 1.870 0.5608 -0.0690 0.2523 + 2497TIP3 OH230049 0.028 3.322 8.778 -0.4839 -0.3958 0.1609 + 2497TIP3 H130050 0.026 3.287 8.867 1.2591 -1.4578 -0.1892 + 2497TIP3 H230051 -0.002 3.250 8.723 -2.5922 0.5806 -0.0887 + 2498TIP3 OH230052 0.535 2.731 2.113 0.1401 -0.1163 0.0539 + 2498TIP3 H130053 0.599 2.736 2.184 -0.1833 0.3855 0.3171 + 2498TIP3 H230054 0.585 2.701 2.037 0.3536 -1.3134 0.6454 + 2499TIP3 OH230055 4.985 0.646 8.720 -0.8613 0.3695 -0.0836 + 2499TIP3 H130056 4.963 0.737 8.738 -1.2770 0.1344 0.6202 + 2499TIP3 H230057 4.966 0.599 8.801 2.2052 0.1113 0.6273 + 2500TIP3 OH230058 6.383 0.973 1.225 -0.7022 0.9024 0.1363 + 2500TIP3 H130059 6.339 0.897 1.263 1.0918 -0.5736 -0.5599 + 2500TIP3 H230060 6.427 1.014 1.299 0.6093 -0.4220 0.1449 + 2501TIP3 OH230061 2.289 3.139 7.746 0.2878 0.3429 0.4638 + 2501TIP3 H130062 2.368 3.121 7.797 0.9725 0.5465 -0.4962 + 2501TIP3 H230063 2.265 3.228 7.769 1.2381 0.8346 -0.3698 + 2502TIP3 OH230064 1.474 5.970 6.756 -0.6837 -0.0222 0.2255 + 2502TIP3 H130065 1.403 5.908 6.775 1.9833 -2.8961 1.7849 + 2502TIP3 H230066 1.503 5.947 6.668 -0.0110 -0.7331 0.6177 + 2503TIP3 OH230067 5.356 6.081 2.200 0.6331 -0.2043 -0.1885 + 2503TIP3 H130068 5.415 6.006 2.191 0.5422 -0.3010 0.0151 + 2503TIP3 H230069 5.360 6.103 2.293 0.7223 0.0964 -0.2622 + 2504TIP3 OH230070 0.050 6.121 0.739 -0.1150 0.0113 0.2486 + 2504TIP3 H130071 0.056 6.196 0.679 -0.7490 0.3047 0.5420 + 2504TIP3 H230072 0.061 6.044 0.683 -1.1500 0.2616 -0.3269 + 2505TIP3 OH230073 5.700 7.163 2.352 0.2673 0.0635 0.5606 + 2505TIP3 H130074 5.700 7.096 2.420 -0.7317 -0.8610 -0.3089 + 2505TIP3 H230075 5.691 7.114 2.270 1.4510 1.1419 -0.2510 + 2506TIP3 OH230076 1.476 0.340 6.884 0.5982 0.2435 -0.1339 + 2506TIP3 H130077 1.482 0.434 6.872 -1.1241 0.2795 -1.0704 + 2506TIP3 H230078 1.502 0.303 6.800 0.0084 -0.0421 -0.2002 + 2507TIP3 OH230079 1.551 6.365 9.892 0.4124 0.4404 -0.0172 + 2507TIP3 H130080 1.487 6.384 9.960 1.7055 0.7661 1.1467 + 2507TIP3 H230081 1.614 6.306 9.933 1.7459 1.3993 -0.6001 + 2508TIP3 OH230082 2.034 5.380 9.224 -0.2526 0.2534 0.1614 + 2508TIP3 H130083 2.064 5.439 9.155 1.3074 -1.2608 -0.5292 + 2508TIP3 H230084 1.978 5.317 9.179 -0.1158 -0.0922 0.4731 + 2509TIP3 OH230085 0.717 7.514 9.017 -0.1610 0.0172 -1.1184 + 2509TIP3 H130086 0.808 7.541 9.031 -0.5879 0.7114 0.5300 + 2509TIP3 H230087 0.722 7.419 9.006 0.6674 -0.0701 -0.0764 + 2510TIP3 OH230088 6.907 3.489 7.749 -0.1818 0.3992 -0.0119 + 2510TIP3 H130089 6.944 3.575 7.768 -0.1288 0.4378 -0.2819 + 2510TIP3 H230090 6.813 3.498 7.763 -0.2148 0.5890 -0.3578 + 2511TIP3 OH230091 5.504 1.208 2.057 0.5302 0.3155 0.3154 + 2511TIP3 H130092 5.544 1.207 1.970 0.4964 -0.0565 0.2994 + 2511TIP3 H230093 5.483 1.116 2.074 -0.1592 0.4799 0.3968 + 2512TIP3 OH230094 0.139 0.098 1.934 0.0601 0.0238 -0.1583 + 2512TIP3 H130095 0.106 0.187 1.921 0.1519 -0.0051 -0.6410 + 2512TIP3 H230096 0.103 0.070 2.017 0.7642 0.8467 0.4436 + 2513TIP3 OH230097 5.215 2.074 2.859 0.3937 -0.7910 0.0085 + 2513TIP3 H130098 5.131 2.050 2.820 0.2495 -0.5204 0.1428 + 2513TIP3 H230099 5.236 2.003 2.919 -0.8840 0.2088 1.7176 + 2514TIP3 OH230100 5.376 4.492 1.800 0.3415 0.3975 0.3856 + 2514TIP3 H130101 5.299 4.446 1.831 0.5656 0.0320 0.4042 + 2514TIP3 H230102 5.343 4.576 1.768 0.0375 0.5406 1.0716 + 2515TIP3 OH230103 4.876 4.345 7.020 0.2975 -0.0934 0.5358 + 2515TIP3 H130104 4.923 4.291 6.955 0.5758 0.6280 0.1257 + 2515TIP3 H230105 4.784 4.326 7.004 0.3531 0.2057 -0.2055 + 2516TIP3 OH230106 5.042 6.923 0.387 -0.0737 0.0973 0.4340 + 2516TIP3 H130107 5.092 6.965 0.458 -0.6089 -0.3425 1.0716 + 2516TIP3 H230108 5.058 6.980 0.312 -0.4899 1.2601 1.1949 + 2517TIP3 OH230109 4.665 2.679 2.719 -0.1820 -0.0038 -0.4063 + 2517TIP3 H130110 4.585 2.713 2.761 0.1627 1.0079 -0.5406 + 2517TIP3 H230111 4.699 2.615 2.780 1.2595 2.6479 1.7715 + 2518TIP3 OH230112 4.868 3.710 2.531 -0.1901 0.7264 0.1742 + 2518TIP3 H130113 4.912 3.715 2.447 1.8687 -0.8565 1.0857 + 2518TIP3 H230114 4.785 3.666 2.511 1.0237 -1.2868 -0.8337 + 2519TIP3 OH230115 0.486 0.065 2.439 0.1706 -0.2195 -0.0147 + 2519TIP3 H130116 0.530 -0.020 2.440 -1.1796 -0.9316 1.3289 + 2519TIP3 H230117 0.396 0.046 2.415 0.0898 0.9984 -0.8251 + 2520TIP3 OH230118 3.155 4.093 10.076 -0.2386 0.3350 -0.1865 + 2520TIP3 H130119 3.124 4.048 10.154 2.4260 -1.6462 -0.1151 + 2520TIP3 H230120 3.126 4.037 10.003 1.4130 -0.5388 -0.2243 + 2521TIP3 OH230121 1.261 1.419 9.701 0.3082 0.1990 0.3189 + 2521TIP3 H130122 1.223 1.335 9.729 0.9124 -0.4001 -0.6098 + 2521TIP3 H230123 1.278 1.407 9.608 2.8545 0.4107 0.6875 + 2522TIP3 OH230124 5.511 1.694 9.969 0.6697 0.0807 0.2843 + 2522TIP3 H130125 5.593 1.648 9.948 0.3400 0.3075 -1.7487 + 2522TIP3 H230126 5.466 1.636 10.030 1.3176 -1.1855 -0.3895 + 2523TIP3 OH230127 4.530 2.040 8.284 0.0916 0.3597 -0.2789 + 2523TIP3 H130128 4.438 2.027 8.306 0.3012 -0.6048 0.1059 + 2523TIP3 H230129 4.537 2.011 8.193 -0.3698 2.3968 -1.0109 + 2524TIP3 OH230130 0.359 3.099 7.659 -0.7719 -0.0448 -0.4633 + 2524TIP3 H130131 0.374 3.194 7.664 1.0347 -0.2533 -1.2764 + 2524TIP3 H230132 0.368 3.069 7.750 -0.6641 0.4494 -0.3046 + 2525TIP3 OH230133 5.754 6.000 0.823 -0.0287 -0.2693 0.4142 + 2525TIP3 H130134 5.739 6.065 0.754 0.9424 0.0237 0.4638 + 2525TIP3 H230135 5.819 6.040 0.880 1.4833 -1.7208 -0.1916 + 2526TIP3 OH230136 6.211 3.362 0.971 -0.0856 -0.9087 -0.4229 + 2526TIP3 H130137 6.219 3.353 0.876 -0.0520 -1.1013 -0.4027 + 2526TIP3 H230138 6.300 3.382 1.001 0.0629 -1.6596 -0.3466 + 2527TIP3 OH230139 7.470 5.418 2.752 0.8343 0.5592 0.1053 + 2527TIP3 H130140 7.530 5.345 2.734 1.7868 1.3306 0.0638 + 2527TIP3 H230141 7.521 5.477 2.808 -0.3566 0.5981 1.1804 + 2528TIP3 OH230142 3.768 3.269 8.981 -0.4303 0.3137 -0.0257 + 2528TIP3 H130143 3.767 3.330 9.054 0.3558 -0.2410 0.4653 + 2528TIP3 H230144 3.857 3.235 8.979 -0.7717 -0.5910 -0.4760 + 2529TIP3 OH230145 2.915 0.278 8.833 -0.2393 0.2074 0.2766 + 2529TIP3 H130146 2.969 0.320 8.901 -2.3236 1.7532 1.0805 + 2529TIP3 H230147 2.970 0.280 8.755 0.7078 2.2483 0.8977 + 2530TIP3 OH230148 2.153 2.486 0.105 0.0764 -0.1783 -1.1186 + 2530TIP3 H130149 2.107 2.415 0.149 -0.7999 1.2742 0.4336 + 2530TIP3 H230150 2.242 2.483 0.140 0.0020 -0.4207 -0.9558 + 2531TIP3 OH230151 7.280 5.127 8.856 0.4519 0.3377 0.6813 + 2531TIP3 H130152 7.341 5.140 8.928 -1.8556 -0.3521 2.9378 + 2531TIP3 H230153 7.225 5.205 8.857 -0.1508 -0.0670 0.2994 + 2532TIP3 OH230154 1.915 1.571 8.522 0.0836 -0.4397 -0.2313 + 2532TIP3 H130155 1.935 1.486 8.483 0.9927 0.0031 -0.7746 + 2532TIP3 H230156 1.993 1.593 8.573 0.0899 0.3167 -0.5473 + 2533TIP3 OH230157 5.924 1.991 0.616 0.1984 -0.3114 0.7245 + 2533TIP3 H130158 5.952 2.061 0.558 -1.5403 -0.4586 -0.3707 + 2533TIP3 H230159 5.837 1.965 0.583 0.0968 -1.8839 2.0656 + 2534TIP3 OH230160 0.886 4.203 7.830 0.0666 0.4054 0.0900 + 2534TIP3 H130161 0.833 4.189 7.751 -0.6588 0.7842 0.4913 + 2534TIP3 H230162 0.857 4.134 7.890 -0.0551 0.6817 0.3517 + 2535TIP3 OH230163 4.644 0.475 1.023 -0.3031 0.2763 0.6378 + 2535TIP3 H130164 4.668 0.398 1.074 -0.1586 0.9753 1.6504 + 2535TIP3 H230165 4.615 0.539 1.088 -1.6914 0.6303 -0.2820 + 2536TIP3 OH230166 5.453 3.351 6.882 0.2052 0.0142 0.1454 + 2536TIP3 H130167 5.411 3.361 6.797 1.6243 0.2789 -0.5617 + 2536TIP3 H230168 5.474 3.258 6.889 -0.4729 -0.1198 0.5025 + 2537TIP3 OH230169 2.607 0.361 6.712 -0.4659 0.4334 -0.9288 + 2537TIP3 H130170 2.534 0.403 6.757 0.7418 0.5423 1.0605 + 2537TIP3 H230171 2.594 0.267 6.728 -0.4011 0.4224 -0.9405 + 2538TIP3 OH230172 1.135 4.910 2.594 0.0827 0.1697 0.3200 + 2538TIP3 H130173 1.108 4.960 2.671 -1.0260 1.1131 -0.6431 + 2538TIP3 H230174 1.054 4.892 2.547 0.7475 -0.2797 -0.6983 + 2539TIP3 OH230175 6.979 3.875 9.226 0.3065 0.2402 0.0313 + 2539TIP3 H130176 7.026 3.869 9.143 -0.5193 0.6530 -0.4769 + 2539TIP3 H230177 6.961 3.783 9.249 -0.4065 0.1629 -0.8015 + 2540TIP3 OH230178 4.809 5.879 8.590 0.0472 -0.3971 -0.2801 + 2540TIP3 H130179 4.781 5.922 8.671 -0.5951 -0.1020 -0.6486 + 2540TIP3 H230180 4.868 5.810 8.619 -0.8413 -0.8539 0.5124 + 2541TIP3 OH230181 3.608 0.006 0.229 0.0690 0.2831 0.3948 + 2541TIP3 H130182 3.533 -0.032 0.181 0.4527 0.1958 -0.1517 + 2541TIP3 H230183 3.675 -0.062 0.224 0.9320 1.1833 -0.9921 + 2542TIP3 OH230184 5.669 4.879 1.952 0.2732 -0.3319 0.6911 + 2542TIP3 H130185 5.692 4.938 2.024 0.7299 0.3927 -0.0279 + 2542TIP3 H230186 5.592 4.831 1.983 0.2957 0.1751 1.5451 + 2543TIP3 OH230187 5.653 0.256 1.733 -0.1925 0.5510 -0.5630 + 2543TIP3 H130188 5.635 0.171 1.694 0.0486 -0.7193 1.8712 + 2543TIP3 H230189 5.568 0.286 1.766 -0.2341 1.1775 -1.2030 + 2544TIP3 OH230190 7.126 4.843 2.638 0.4679 -0.6692 0.0370 + 2544TIP3 H130191 7.060 4.779 2.612 0.9237 -0.8270 -0.7273 + 2544TIP3 H230192 7.209 4.799 2.626 0.7360 -0.4281 0.8905 + 2545TIP3 OH230193 1.262 0.281 7.661 0.6277 0.2120 0.0856 + 2545TIP3 H130194 1.268 0.237 7.746 0.1240 -0.7310 -0.3475 + 2545TIP3 H230195 1.289 0.214 7.598 0.4003 0.7061 -0.5506 + 2546TIP3 OH230196 4.064 7.521 7.893 0.1971 0.4358 -0.1187 + 2546TIP3 H130197 4.146 7.557 7.861 -0.3873 0.3361 -1.8282 + 2546TIP3 H230198 4.033 7.463 7.823 -2.6539 2.5336 -0.7825 + 2547TIP3 OH230199 3.761 0.090 9.956 -0.1058 -0.1436 -0.0890 + 2547TIP3 H130200 3.785 0.010 10.003 1.6294 0.5787 0.3646 + 2547TIP3 H230201 3.686 0.126 10.004 -1.1871 -1.6944 -0.5653 + 2548TIP3 OH230202 0.936 3.157 0.999 -0.4246 0.1044 0.1606 + 2548TIP3 H130203 0.897 3.073 0.971 0.4703 -0.1853 -0.2377 + 2548TIP3 H230204 0.917 3.217 0.927 -1.3015 0.3272 0.5638 + 2549TIP3 OH230205 3.940 3.100 8.742 0.6287 -0.2216 -0.1299 + 2549TIP3 H130206 3.969 3.114 8.832 -0.7204 -0.7543 0.4053 + 2549TIP3 H230207 3.880 3.027 8.747 -0.8208 0.8411 -1.1913 + 2550TIP3 OH230208 7.435 5.905 6.603 0.5761 0.3356 -0.5650 + 2550TIP3 H130209 7.340 5.890 6.598 0.2596 2.2988 -1.7349 + 2550TIP3 H230210 7.469 5.862 6.524 0.6717 -0.3463 -0.1589 + 2551TIP3 OH230211 6.224 2.721 1.167 -0.7246 -0.5570 -0.2099 + 2551TIP3 H130212 6.294 2.749 1.227 -0.2506 -1.3507 -0.3759 + 2551TIP3 H230213 6.172 2.660 1.219 -0.5510 -0.9347 -0.4787 + 2552TIP3 OH230214 6.866 6.853 0.527 0.2919 -0.8990 0.1865 + 2552TIP3 H130215 6.881 6.852 0.432 0.3320 0.3466 0.1676 + 2552TIP3 H230216 6.926 6.787 0.561 1.4847 -0.2067 -0.4941 + 2553TIP3 OH230217 6.927 2.003 9.075 0.4157 -0.1495 -0.6926 + 2553TIP3 H130218 6.991 1.938 9.047 -0.3780 -1.7778 1.0703 + 2553TIP3 H230219 6.861 1.953 9.123 -0.5691 1.8816 0.1980 + 2554TIP3 OH230220 4.836 7.316 7.701 1.0663 -0.5821 -0.2602 + 2554TIP3 H130221 4.850 7.358 7.786 1.2915 1.5183 -1.2658 + 2554TIP3 H230222 4.760 7.259 7.715 -1.0680 2.2208 0.6124 + 2555TIP3 OH230223 5.896 2.408 7.601 0.2379 -0.3881 -0.6447 + 2555TIP3 H130224 5.969 2.409 7.539 0.2225 -0.3448 -0.6626 + 2555TIP3 H230225 5.904 2.325 7.647 1.4158 0.4020 0.6838 + 2556TIP3 OH230226 6.255 3.194 0.167 0.6719 0.5773 -0.4174 + 2556TIP3 H130227 6.216 3.185 0.081 0.0080 -0.0010 -0.0659 + 2556TIP3 H230228 6.239 3.285 0.192 0.1076 0.5131 -0.5418 + 2557TIP3 OH230229 1.316 4.489 2.762 -0.3556 0.0507 -0.8260 + 2557TIP3 H130230 1.369 4.565 2.789 -1.2980 0.5322 -0.2903 + 2557TIP3 H230231 1.351 4.416 2.814 -1.1220 0.6503 0.5909 + 2558TIP3 OH230232 1.674 0.524 8.399 0.4977 0.1829 -0.1314 + 2558TIP3 H130233 1.646 0.584 8.329 3.2233 0.1346 -1.3689 + 2558TIP3 H230234 1.657 0.573 8.480 -0.7431 1.1017 -0.8962 + 2559TIP3 OH230235 1.037 3.304 9.032 0.0216 0.4048 -0.0590 + 2559TIP3 H130236 1.111 3.257 9.071 -0.4339 -1.1853 -1.0227 + 2559TIP3 H230237 0.994 3.239 8.976 -1.4442 1.6108 -0.3987 + 2560TIP3 OH230238 3.117 3.285 2.068 -0.3343 -0.2357 -0.2239 + 2560TIP3 H130239 3.198 3.284 2.117 0.2060 -0.4226 -1.0956 + 2560TIP3 H230240 3.057 3.231 2.119 0.3115 -0.6908 0.0612 + 2561TIP3 OH230241 5.483 6.328 1.186 -0.1869 -0.4954 -0.0675 + 2561TIP3 H130242 5.557 6.315 1.245 0.8317 -0.9020 -1.3708 + 2561TIP3 H230243 5.441 6.242 1.180 0.2835 -0.7004 -0.6268 + 2562TIP3 OH230244 3.185 4.976 1.894 0.5132 -0.4627 -0.0842 + 2562TIP3 H130245 3.233 5.057 1.873 0.8928 -1.1361 -1.9464 + 2562TIP3 H230246 3.215 4.954 1.983 -0.1251 1.7851 0.7629 + 2563TIP3 OH230247 0.298 3.132 2.346 -0.1424 0.2190 0.0513 + 2563TIP3 H130248 0.204 3.148 2.339 -0.3516 -0.0158 1.7802 + 2563TIP3 H230249 0.313 3.053 2.293 -1.0326 -0.1059 0.2689 + 2564TIP3 OH230250 7.236 2.154 8.162 0.0032 -0.2087 0.4387 + 2564TIP3 H130251 7.255 2.248 8.167 -0.8751 -0.0285 0.4441 + 2564TIP3 H230252 7.319 2.112 8.187 -0.1115 0.5842 2.3706 + 2565TIP3 OH230253 1.077 1.618 1.428 -0.3690 -0.5417 -0.3612 + 2565TIP3 H130254 1.009 1.551 1.428 -0.7576 -0.1503 0.0785 + 2565TIP3 H230255 1.158 1.570 1.445 -0.3613 -1.1593 -1.9127 + 2566TIP3 OH230256 1.483 3.994 9.049 0.1366 0.0698 0.0120 + 2566TIP3 H130257 1.548 4.016 8.982 0.1580 -3.3156 -1.2769 + 2566TIP3 H230258 1.532 3.946 9.116 -0.4623 0.4723 0.7521 + 2567TIP3 OH230259 2.471 4.030 8.602 -0.3833 -0.5041 -0.0721 + 2567TIP3 H130260 2.427 4.092 8.545 -1.4736 -1.0078 0.1887 + 2567TIP3 H230261 2.530 4.083 8.655 0.2087 0.0400 -1.2488 + 2568TIP3 OH230262 1.435 0.271 1.783 0.8560 -1.0490 0.3609 + 2568TIP3 H130263 1.343 0.297 1.792 0.4600 -2.0768 -0.5858 + 2568TIP3 H230264 1.476 0.301 1.865 -0.5715 -1.6406 1.3354 + 2569TIP3 OH230265 3.237 7.394 9.779 -0.2582 -0.0451 -0.1694 + 2569TIP3 H130266 3.170 7.460 9.767 1.9561 2.3810 -0.1293 + 2569TIP3 H230267 3.225 7.364 9.869 -1.3925 0.1971 -0.2296 + 2570TIP3 OH230268 2.504 2.540 8.004 0.3115 1.1705 0.4637 + 2570TIP3 H130269 2.562 2.515 8.075 3.0150 -1.6165 -2.4042 + 2570TIP3 H230270 2.418 2.505 8.028 1.2051 0.0528 2.1755 + 2571TIP3 OH230271 5.263 0.325 8.445 0.3316 -0.4591 0.0599 + 2571TIP3 H130272 5.230 0.317 8.355 -1.6974 -1.5319 0.8619 + 2571TIP3 H230273 5.195 0.373 8.491 -0.0289 -2.4097 1.6867 + 2572TIP3 OH230274 3.129 3.034 2.539 0.7486 -0.4293 0.3975 + 2572TIP3 H130275 3.222 3.014 2.530 0.5347 -1.3170 0.0589 + 2572TIP3 H230276 3.095 2.964 2.594 0.3610 0.1404 0.8908 + 2573TIP3 OH230277 0.597 7.257 1.169 -0.0807 -0.4113 0.3801 + 2573TIP3 H130278 0.518 7.204 1.159 1.0361 -1.7307 -2.2765 + 2573TIP3 H230279 0.566 7.347 1.161 -1.1531 -0.9251 -3.7358 + 2574TIP3 OH230280 6.070 5.580 0.068 -0.2909 0.1313 0.3908 + 2574TIP3 H130281 6.151 5.563 0.116 0.6610 -1.1444 -1.5697 + 2574TIP3 H230282 6.083 5.667 0.029 0.1552 -0.1043 0.0193 + 2575TIP3 OH230283 4.574 7.289 0.190 0.0535 0.2019 -0.3080 + 2575TIP3 H130284 4.485 7.258 0.200 -1.2359 1.9536 -4.2499 + 2575TIP3 H230285 4.581 7.364 0.249 -1.2722 0.3537 -0.3228 + 2576TIP3 OH230286 0.226 3.671 0.146 0.1009 -0.1195 0.3828 + 2576TIP3 H130287 0.155 3.685 0.210 0.8054 1.9181 0.7984 + 2576TIP3 H230288 0.281 3.604 0.186 -1.2607 -1.3263 0.3157 + 2577TIP3 OH230289 4.737 2.364 1.290 -0.3913 0.2695 -0.4663 + 2577TIP3 H130290 4.673 2.299 1.320 -1.3685 1.2031 -0.4550 + 2577TIP3 H230291 4.727 2.365 1.195 -1.2218 1.2134 -0.3864 + 2578TIP3 OH230292 1.036 5.388 9.226 -0.2055 -0.4459 -0.2420 + 2578TIP3 H130293 1.050 5.346 9.311 -1.7472 -0.1289 0.2042 + 2578TIP3 H230294 1.059 5.321 9.162 -1.5697 -1.6181 0.4485 + 2579TIP3 OH230295 4.751 6.037 9.187 0.0051 -0.4310 0.8729 + 2579TIP3 H130296 4.809 6.102 9.228 0.1609 0.0203 -0.0320 + 2579TIP3 H230297 4.810 5.982 9.136 -0.4839 1.2269 -1.6644 + 2580TIP3 OH230298 0.013 5.027 8.655 -0.0728 -0.0364 0.4041 + 2580TIP3 H130299 -0.052 5.078 8.606 -3.7267 -3.3160 1.3117 + 2580TIP3 H230300 0.029 5.079 8.734 -0.0271 1.7704 -0.7232 + 2581TIP3 OH230301 6.868 5.216 9.126 0.0137 0.2169 0.2155 + 2581TIP3 H130302 6.898 5.268 9.052 0.7189 0.1936 0.4715 + 2581TIP3 H230303 6.779 5.189 9.103 0.1961 0.2781 -0.5779 + 2582TIP3 OH230304 5.180 5.169 2.373 0.0101 -0.0536 0.1805 + 2582TIP3 H130305 5.274 5.160 2.358 0.1800 -0.7082 1.5005 + 2582TIP3 H230306 5.170 5.153 2.467 -1.5782 -1.2084 -0.1679 + 2583TIP3 OH230307 1.431 7.253 0.816 0.1251 -0.4333 0.3634 + 2583TIP3 H130308 1.524 7.231 0.805 0.6035 1.3514 0.5697 + 2583TIP3 H230309 1.393 7.176 0.858 1.4240 -1.3509 -0.0849 + 2584TIP3 OH230310 5.184 1.387 0.641 0.3270 0.4176 -0.2016 + 2584TIP3 H130311 5.194 1.455 0.708 -0.0912 -0.0870 0.3843 + 2584TIP3 H230312 5.264 1.335 0.647 -0.2933 -0.4535 0.8694 + 2585TIP3 OH230313 7.381 6.094 1.197 0.1519 0.2112 -0.0976 + 2585TIP3 H130314 7.308 6.092 1.259 0.7521 -3.9012 0.7586 + 2585TIP3 H230315 7.339 6.100 1.111 -1.2283 -1.4465 0.4028 + 2586TIP3 OH230316 0.656 5.171 9.218 -0.4783 0.3481 -0.1325 + 2586TIP3 H130317 0.659 5.259 9.256 1.9676 0.4653 -0.4080 + 2586TIP3 H230318 0.725 5.123 9.263 0.0965 -0.5694 -1.8815 + 2587TIP3 OH230319 4.905 0.382 10.041 0.2074 -0.7161 0.7314 + 2587TIP3 H130320 4.829 0.383 10.098 -0.1693 0.6867 0.2479 + 2587TIP3 H230321 4.975 0.422 10.093 -0.6665 2.6026 -0.3603 + 2588TIP3 OH230322 7.205 6.012 3.076 -0.1393 0.2696 0.0563 + 2588TIP3 H130323 7.298 6.037 3.080 0.6624 -1.6224 -2.8681 + 2588TIP3 H230324 7.168 6.070 3.009 -0.4229 -0.5385 -0.5051 + 2589TIP3 OH230325 1.156 5.885 1.480 0.1464 -1.1530 -0.2296 + 2589TIP3 H130326 1.198 5.799 1.474 -1.4538 -2.1368 1.3624 + 2589TIP3 H230327 1.228 5.947 1.476 1.7694 -2.7142 1.8743 + 2590TIP3 OH230328 6.870 7.445 8.087 0.2232 0.3595 0.0236 + 2590TIP3 H130329 6.873 7.540 8.095 -0.8139 0.6450 -2.0832 + 2590TIP3 H230330 6.961 7.418 8.077 0.4144 1.4316 -1.5611 + 2591TIP3 OH230331 4.781 2.846 8.456 0.4561 0.2936 0.2323 + 2591TIP3 H130332 4.725 2.841 8.378 0.1302 -1.8024 0.5219 + 2591TIP3 H230333 4.731 2.900 8.518 -0.3273 0.1430 -0.2483 + 2592TIP3 OH230334 6.017 6.084 9.802 -0.3049 0.1397 -0.2412 + 2592TIP3 H130335 6.061 6.169 9.800 -0.9459 0.4954 0.1863 + 2592TIP3 H230336 5.969 6.085 9.885 -1.8722 0.1705 -1.1075 + 2593TIP3 OH230337 6.926 6.597 1.594 -0.3536 -0.2876 -0.2996 + 2593TIP3 H130338 6.930 6.656 1.518 0.4492 -1.1071 -0.9136 + 2593TIP3 H230339 6.860 6.532 1.570 -1.2398 0.3312 0.3796 + 2594TIP3 OH230340 4.985 4.356 2.086 -0.3245 0.1640 0.3517 + 2594TIP3 H130341 4.925 4.292 2.047 1.8294 -2.0892 0.4680 + 2594TIP3 H230342 4.987 4.333 2.179 0.7635 0.1215 0.3264 + 2595TIP3 OH230343 4.234 1.247 3.022 0.2100 -0.7183 -0.8173 + 2595TIP3 H130344 4.282 1.324 2.992 0.9592 -0.8733 -0.0713 + 2595TIP3 H230345 4.301 1.192 3.064 -0.7130 -0.6313 0.8599 + 2596TIP3 OH230346 2.357 6.862 2.574 0.4635 -0.5338 0.3124 + 2596TIP3 H130347 2.437 6.831 2.532 0.1794 0.2150 -0.8131 + 2596TIP3 H230348 2.351 6.954 2.551 -1.8686 -1.0537 -1.5505 + 2597TIP3 OH230349 5.394 6.217 1.476 -0.3961 -0.4235 -0.0267 + 2597TIP3 H130350 5.376 6.157 1.549 0.9122 -0.0743 0.6153 + 2597TIP3 H230351 5.390 6.304 1.515 -0.1641 -0.2097 -0.4783 + 2598TIP3 OH230352 6.484 7.075 2.954 0.4020 0.2940 -0.5408 + 2598TIP3 H130353 6.399 7.030 2.953 -0.6092 2.0937 -0.1315 + 2598TIP3 H230354 6.548 7.005 2.944 -1.0000 -1.4323 1.5952 + 2599TIP3 OH230355 4.110 3.169 7.849 0.6642 0.2362 -0.0067 + 2599TIP3 H130356 4.150 3.256 7.845 -1.4391 1.2310 -0.9247 + 2599TIP3 H230357 4.050 3.167 7.774 1.4743 -2.4471 -0.6692 + 2600TIP3 OH230358 2.737 1.163 8.440 0.2778 -0.2809 0.5090 + 2600TIP3 H130359 2.672 1.215 8.487 -0.3821 -0.8830 0.2978 + 2600TIP3 H230360 2.797 1.227 8.402 -1.7304 0.5117 -1.5871 + 2601TIP3 OH230361 0.949 3.137 8.227 0.0715 -0.5007 -0.4331 + 2601TIP3 H130362 1.007 3.142 8.302 1.7610 4.2610 -1.7166 + 2601TIP3 H230363 1.002 3.095 8.159 0.5278 0.0155 -0.4075 + 2602TIP3 OH230364 6.935 3.186 0.395 -0.1382 0.6466 -0.2589 + 2602TIP3 H130365 6.906 3.260 0.341 -1.9205 0.0625 -0.1837 + 2602TIP3 H230366 6.929 3.218 0.485 -0.6803 0.5157 -0.2402 + 2603TIP3 OH230367 1.921 4.662 3.369 0.2758 0.0321 -0.2333 + 2603TIP3 H130368 1.913 4.595 3.301 -0.5938 -0.8125 0.6690 + 2603TIP3 H230369 2.015 4.673 3.382 0.4299 -1.2376 -0.1828 + 2604TIP3 OH230370 5.416 6.031 2.460 0.3470 0.4576 0.5199 + 2604TIP3 H130371 5.447 5.947 2.427 2.5369 0.1458 3.0101 + 2604TIP3 H230372 5.496 6.083 2.471 -0.7422 2.1182 0.9483 + 2605TIP3 OH230373 5.408 7.008 2.395 0.2706 -0.5269 -0.2231 + 2605TIP3 H130374 5.358 6.960 2.461 -0.4663 2.3239 1.4562 + 2605TIP3 H230375 5.491 7.027 2.437 0.5121 -0.2379 -0.8242 + 2606TIP3 OH230376 7.243 4.605 0.211 -0.5313 -0.2307 -0.2010 + 2606TIP3 H130377 7.192 4.682 0.237 -1.8814 -1.6189 1.4742 + 2606TIP3 H230378 7.253 4.614 0.116 -1.1505 1.7135 -0.1177 + 2607TIP3 OH230379 3.661 0.867 7.296 -0.0362 0.2505 -0.0273 + 2607TIP3 H130380 3.655 0.799 7.363 1.8342 0.1951 0.1352 + 2607TIP3 H230381 3.684 0.821 7.216 -0.8456 0.4823 -0.4082 + 2608TIP3 OH230382 4.274 4.044 7.425 -0.0832 0.5338 -0.6216 + 2608TIP3 H130383 4.309 3.957 7.408 2.0128 1.5911 -2.1563 + 2608TIP3 H230384 4.220 4.064 7.348 0.1933 0.9459 -0.7109 + 2609TIP3 OH230385 4.229 6.855 2.846 -0.6917 -0.5973 -0.2971 + 2609TIP3 H130386 4.265 6.772 2.877 0.6161 -0.6319 -1.8253 + 2609TIP3 H230387 4.236 6.914 2.921 -2.0295 -1.9431 0.9481 + 2610TIP3 OH230388 1.617 7.487 7.210 0.4812 -0.1494 0.4357 + 2610TIP3 H130389 1.531 7.447 7.221 -0.2142 1.3692 0.7473 + 2610TIP3 H230390 1.641 7.468 7.119 -1.0415 1.0042 -0.2333 + 2611TIP3 OH230391 5.867 5.007 1.323 -0.1473 0.5850 0.5621 + 2611TIP3 H130392 5.791 5.059 1.299 -2.0604 -3.1801 -2.8038 + 2611TIP3 H230393 5.834 4.940 1.382 0.4732 -1.0423 -0.8567 + 2612TIP3 OH230394 6.484 4.085 2.261 0.0662 0.8281 -0.1814 + 2612TIP3 H130395 6.517 4.051 2.177 -0.7706 1.8069 -0.9427 + 2612TIP3 H230396 6.530 4.034 2.327 -0.2441 -0.9162 -1.2432 + 2613TIP3 OH230397 0.411 6.082 7.814 0.2810 0.3427 -0.3848 + 2613TIP3 H130398 0.316 6.073 7.825 0.3797 1.4371 1.8243 + 2613TIP3 H230399 0.421 6.157 7.756 -0.1850 0.5606 -0.1866 + 2614TIP3 OH230400 0.147 5.541 8.490 0.2843 -0.3312 0.2120 + 2614TIP3 H130401 0.075 5.554 8.429 -0.8006 -0.1724 1.4662 + 2614TIP3 H230402 0.105 5.515 8.572 1.5975 0.3703 1.1665 + 2615TIP3 OH230403 1.845 3.850 9.779 -0.0169 -0.7149 0.5291 + 2615TIP3 H130404 1.919 3.853 9.718 1.0260 0.1922 1.7526 + 2615TIP3 H230405 1.787 3.783 9.744 0.5148 -0.2044 -1.4489 + 2616TIP3 OH230406 4.482 3.028 7.168 0.2742 0.4253 -0.5033 + 2616TIP3 H130407 4.434 2.953 7.133 -1.3228 0.5519 1.3081 + 2616TIP3 H230408 4.566 3.025 7.122 -0.5112 -1.2587 -1.9534 + 2617TIP3 OH230409 5.435 6.366 2.227 0.3734 -0.0294 -0.5238 + 2617TIP3 H130410 5.463 6.403 2.143 -0.0345 -0.5756 -0.9071 + 2617TIP3 H230411 5.422 6.273 2.209 1.6448 -0.4438 0.4896 + 2618TIP3 OH230412 6.266 3.098 8.211 -0.0025 0.2800 0.2165 + 2618TIP3 H130413 6.225 3.042 8.145 0.0268 -0.3606 0.7391 + 2618TIP3 H230414 6.320 3.039 8.263 -0.2116 0.7435 0.9685 + 2619TIP3 OH230415 3.073 1.082 8.746 -0.5046 0.2480 0.1609 + 2619TIP3 H130416 3.079 1.083 8.842 0.6174 -0.9126 0.1410 + 2619TIP3 H230417 3.025 1.002 8.726 -0.6929 0.4610 -0.2480 + 2620TIP3 OH230418 3.694 4.682 6.994 -0.3233 -0.6075 -0.4365 + 2620TIP3 H130419 3.687 4.627 7.072 1.8943 -0.3033 0.0542 + 2620TIP3 H230420 3.639 4.758 7.013 1.1512 0.0816 1.4787 + 2621TIP3 OH230421 6.610 6.326 2.969 0.4954 -0.0239 -0.0189 + 2621TIP3 H130422 6.517 6.323 2.992 0.2947 -2.1415 -0.8933 + 2621TIP3 H230423 6.645 6.244 3.004 2.2399 1.0771 0.9508 + 2622TIP3 OH230424 1.365 2.700 2.254 -0.2743 -0.9013 0.4309 + 2622TIP3 H130425 1.332 2.789 2.241 1.7605 -0.1092 0.2154 + 2622TIP3 H230426 1.375 2.691 2.349 0.5868 -0.4436 0.3964 + 2623TIP3 OH230427 3.708 5.708 9.911 0.3337 -0.3983 -0.1987 + 2623TIP3 H130428 3.726 5.656 9.989 0.0990 -0.8160 -0.4205 + 2623TIP3 H230429 3.614 5.701 9.897 0.0582 1.2413 0.5774 + 2624TIP3 OH230430 7.402 4.481 3.402 -0.0788 0.2164 1.1735 + 2624TIP3 H130431 7.474 4.514 3.348 0.7302 -1.8344 0.9321 + 2624TIP3 H230432 7.323 4.498 3.349 0.5575 -0.4341 -0.0208 + 2625TIP3 OH230433 6.681 1.023 8.157 0.0443 0.5643 -0.1777 + 2625TIP3 H130434 6.623 1.058 8.224 2.3677 2.9383 0.7778 + 2625TIP3 H230435 6.768 1.053 8.182 1.5717 -1.7629 -2.1991 + 2626TIP3 OH230436 4.857 5.804 7.788 -0.7227 0.1600 0.0406 + 2626TIP3 H130437 4.886 5.882 7.740 -0.5450 -0.3226 -0.6484 + 2626TIP3 H230438 4.800 5.838 7.857 -2.2174 0.7799 -1.4270 + 2627TIP3 OH230439 2.203 7.367 1.763 -0.0467 0.0578 -0.5413 + 2627TIP3 H130440 2.110 7.344 1.768 0.0789 -0.2534 1.2936 + 2627TIP3 H230441 2.208 7.431 1.692 -1.4134 -0.9499 -1.6135 + 2628TIP3 OH230442 4.184 5.925 8.885 -0.5288 0.6030 0.0515 + 2628TIP3 H130443 4.125 5.988 8.927 0.1310 0.5117 1.1264 + 2628TIP3 H230444 4.125 5.858 8.849 -1.4596 2.8768 -3.1017 + 2629TIP3 OH230445 3.826 6.964 6.569 -0.7442 -0.1684 0.3709 + 2629TIP3 H130446 3.850 6.884 6.523 -3.0073 0.8867 -3.0107 + 2629TIP3 H230447 3.733 6.955 6.587 -1.4095 2.2148 -1.4472 + 2630TIP3 OH230448 1.600 6.198 9.315 0.3436 -0.5900 0.0123 + 2630TIP3 H130449 1.643 6.113 9.312 -0.4361 -1.2712 3.5258 + 2630TIP3 H230450 1.511 6.178 9.345 -0.7149 1.2717 -1.6566 + 2631TIP3 OH230451 3.902 3.764 8.020 -0.2424 -0.5907 -0.5535 + 2631TIP3 H130452 3.868 3.790 7.934 0.5267 0.3886 -0.5772 + 2631TIP3 H230453 3.909 3.845 8.069 1.2875 -0.8418 -0.2903 + 2632TIP3 OH230454 1.490 2.010 0.955 -0.4070 0.3819 -0.1833 + 2632TIP3 H130455 1.514 1.932 1.006 2.9209 0.7405 -0.9515 + 2632TIP3 H230456 1.433 1.976 0.885 0.1161 -1.1897 0.1110 + 2633TIP3 OH230457 7.529 0.466 1.095 0.0573 -0.4345 -0.0382 + 2633TIP3 H130458 7.558 0.534 1.034 -1.3959 0.8356 0.5911 + 2633TIP3 H230459 7.472 0.410 1.044 -1.8699 1.1365 0.2732 + 2634TIP3 OH230460 3.943 3.191 8.490 -0.2596 -0.3015 -0.4843 + 2634TIP3 H130461 3.933 3.182 8.584 -0.6863 0.1043 -0.4884 + 2634TIP3 H230462 3.976 3.280 8.477 -4.0707 1.2367 -0.9249 + 2635TIP3 OH230463 1.545 0.692 7.860 0.0988 0.3450 0.1025 + 2635TIP3 H130464 1.471 0.633 7.873 -0.6823 1.6364 2.0767 + 2635TIP3 H230465 1.520 0.772 7.906 2.1418 1.3345 -0.3934 + 2636TIP3 OH230466 5.447 4.873 2.606 -0.3486 0.0341 0.3297 + 2636TIP3 H130467 5.542 4.880 2.604 -0.4561 2.6679 0.5695 + 2636TIP3 H230468 5.428 4.818 2.682 0.9687 -1.8986 -0.6700 + 2637TIP3 OH230469 2.004 6.301 2.178 -0.1024 -0.3019 -0.2510 + 2637TIP3 H130470 2.028 6.298 2.271 -3.7441 0.2792 0.8594 + 2637TIP3 H230471 2.045 6.223 2.140 -0.1220 -1.6621 2.3040 + 2638TIP3 OH230472 1.316 6.025 8.561 -0.0926 0.2723 -0.2101 + 2638TIP3 H130473 1.224 6.029 8.538 -0.5497 1.0449 1.5601 + 2638TIP3 H230474 1.320 6.062 8.650 1.7572 -0.7838 0.1965 + 2639TIP3 OH230475 2.700 7.037 7.784 -0.1168 0.6460 0.2222 + 2639TIP3 H130476 2.741 6.972 7.842 -0.5739 1.2881 1.2938 + 2639TIP3 H230477 2.620 6.994 7.753 -0.8497 0.9575 1.5861 + 2640TIP3 OH230478 0.899 0.625 8.467 -0.3762 -0.1716 0.2539 + 2640TIP3 H130479 0.981 0.664 8.435 -0.9370 -0.3286 -1.4859 + 2640TIP3 H230480 0.888 0.661 8.555 0.9370 0.8066 0.0502 + 2641TIP3 OH230481 2.159 2.760 8.976 -0.4055 0.1515 -0.2014 + 2641TIP3 H130482 2.205 2.718 9.048 -1.1269 1.0240 0.8003 + 2641TIP3 H230483 2.150 2.851 9.004 -1.1810 0.3798 -1.1565 + 2642TIP3 OH230484 3.309 5.070 6.938 -0.1403 -0.0190 -0.6554 + 2642TIP3 H130485 3.355 5.147 6.968 1.1335 -0.1413 -2.1672 + 2642TIP3 H230486 3.274 5.094 6.852 1.8595 -1.6318 -2.0153 + 2643TIP3 OH230487 2.929 6.659 7.118 -0.5725 -0.2583 -0.6030 + 2643TIP3 H130488 2.961 6.569 7.126 3.0819 0.8184 -1.3899 + 2643TIP3 H230489 2.954 6.687 7.030 0.3894 2.1516 0.3304 + 2644TIP3 OH230490 4.072 6.771 8.844 0.0548 0.1150 0.8868 + 2644TIP3 H130491 4.146 6.715 8.819 0.1986 1.3105 -1.5708 + 2644TIP3 H230492 4.108 6.859 8.845 -1.5443 0.8907 -1.7016 + 2645TIP3 OH230493 5.230 0.408 0.840 0.4421 0.4267 0.0943 + 2645TIP3 H130494 5.320 0.398 0.810 0.7988 0.2302 1.1842 + 2645TIP3 H230495 5.232 0.483 0.899 -0.1992 0.6864 -0.2050 + 2646TIP3 OH230496 7.475 0.925 8.525 0.0880 0.3034 -0.2768 + 2646TIP3 H130497 7.555 0.965 8.493 0.2404 0.9467 0.8577 + 2646TIP3 H230498 7.407 0.990 8.509 -0.4150 -0.5742 -2.0370 + 2647TIP3 OH230499 7.291 1.731 8.686 -0.0236 0.3348 0.1734 + 2647TIP3 H130500 7.302 1.788 8.610 1.4222 1.8875 1.4682 + 2647TIP3 H230501 7.376 1.689 8.697 -0.7512 -1.2820 -0.0951 + 2648TIP3 OH230502 7.325 2.515 9.348 0.0352 -0.5427 -0.0157 + 2648TIP3 H130503 7.385 2.542 9.417 1.5378 -2.1926 -0.5826 + 2648TIP3 H230504 7.375 2.452 9.296 -1.2429 0.1270 -2.2256 + 2649TIP3 OH230505 3.844 1.379 2.701 -0.2339 0.2641 0.0044 + 2649TIP3 H130506 3.799 1.449 2.749 -0.2928 0.7733 -0.7755 + 2649TIP3 H230507 3.936 1.389 2.725 -0.3583 0.0109 0.6236 + 2650TIP3 OH230508 6.504 6.039 9.758 0.8024 0.2314 0.0067 + 2650TIP3 H130509 6.482 6.111 9.698 1.7317 0.4795 -0.0531 + 2650TIP3 H230510 6.419 6.000 9.780 0.4835 -0.7274 -2.5206 + 2651TIP3 OH230511 4.487 6.622 6.726 -0.0322 -0.4694 0.0704 + 2651TIP3 H130512 4.463 6.530 6.741 0.8815 -0.9172 -1.0275 + 2651TIP3 H230513 4.421 6.654 6.664 -0.6100 -0.2329 0.7881 + 2652TIP3 OH230514 2.459 6.429 1.017 -0.1935 -0.2696 0.4801 + 2652TIP3 H130515 2.409 6.511 1.025 -0.7776 -0.7026 1.4091 + 2652TIP3 H230516 2.436 6.396 0.931 0.3602 0.7365 -0.0802 + 2653TIP3 OH230517 6.835 3.841 8.232 0.1988 0.3123 0.2206 + 2653TIP3 H130518 6.866 3.932 8.234 -1.0104 0.7384 0.9682 + 2653TIP3 H230519 6.798 3.831 8.144 1.9199 -0.0502 -0.5035 + 2654TIP3 OH230520 1.709 2.138 0.854 -0.0710 -0.5291 0.4162 + 2654TIP3 H130521 1.630 2.102 0.895 -2.2065 0.2888 -2.5891 + 2654TIP3 H230522 1.677 2.179 0.774 3.7337 -2.4526 -2.4175 + 2655TIP3 OH230523 2.587 0.232 1.248 0.0924 -0.6952 0.5840 + 2655TIP3 H130524 2.521 0.273 1.305 -1.3140 -0.4193 -1.1677 + 2655TIP3 H230525 2.651 0.194 1.309 0.4293 2.3559 2.3218 + 2656TIP3 OH230526 1.408 3.437 0.072 0.0817 -0.1673 0.1873 + 2656TIP3 H130527 1.414 3.362 0.130 1.0000 -0.1348 0.1379 + 2656TIP3 H230528 1.466 3.416 -0.001 1.1053 0.9986 0.6359 + 2657TIP3 OH230529 3.081 4.201 2.543 0.0053 -0.5187 -0.4808 + 2657TIP3 H130530 3.048 4.248 2.467 -1.7326 -1.3406 -0.2892 + 2657TIP3 H230531 3.049 4.252 2.618 -0.1539 -0.8745 -0.3015 + 2658TIP3 OH230532 1.562 7.118 0.599 0.2197 -0.0342 -0.2831 + 2658TIP3 H130533 1.595 7.069 0.524 -0.5940 -0.2259 -0.5287 + 2658TIP3 H230534 1.559 7.053 0.670 4.3300 0.8975 0.9931 + 2659TIP3 OH230535 3.209 7.256 9.073 -0.4408 -0.0089 0.0142 + 2659TIP3 H130536 3.156 7.189 9.030 -0.4340 0.9597 -1.5883 + 2659TIP3 H230537 3.289 7.211 9.099 -0.6053 -0.7128 -0.6831 + 2660TIP3 OH230538 2.638 1.643 0.568 0.0469 -0.3860 0.4551 + 2660TIP3 H130539 2.611 1.651 0.476 -0.3006 1.5243 0.6819 + 2660TIP3 H230540 2.557 1.624 0.615 0.4338 -2.8108 0.2569 + 2661TIP3 OH230541 3.367 5.404 8.149 0.4822 0.2552 -0.0994 + 2661TIP3 H130542 3.362 5.335 8.084 1.3751 0.4645 -0.3968 + 2661TIP3 H230543 3.414 5.364 8.223 0.8617 0.4941 -0.2107 + 2662TIP3 OH230544 0.418 3.648 1.261 -0.2885 0.3193 -0.2429 + 2662TIP3 H130545 0.353 3.664 1.329 -0.6379 1.8438 -0.9026 + 2662TIP3 H230546 0.501 3.673 1.301 -0.0457 -1.5802 0.5825 + 2663TIP3 OH230547 1.187 0.223 0.517 0.3864 -0.8995 0.2757 + 2663TIP3 H130548 1.152 0.194 0.433 0.8211 -2.4747 0.5970 + 2663TIP3 H230549 1.125 0.188 0.582 0.4063 -0.2577 0.6458 + 2664TIP3 OH230550 3.861 4.824 0.670 0.1123 0.1410 -0.3640 + 2664TIP3 H130551 3.813 4.742 0.687 -0.7792 0.3485 -1.7362 + 2664TIP3 H230552 3.951 4.805 0.697 0.1716 -1.6821 -1.6601 + 2665TIP3 OH230553 2.465 4.380 8.989 0.4748 -0.2991 -0.9118 + 2665TIP3 H130554 2.433 4.381 8.898 -0.4020 -0.4279 -0.6179 + 2665TIP3 H230555 2.493 4.470 9.005 0.6343 -0.2754 -1.3148 + 2666TIP3 OH230556 4.354 1.491 0.990 -0.2095 -0.0326 -0.4567 + 2666TIP3 H130557 4.289 1.546 1.033 0.4331 -0.4641 1.1631 + 2666TIP3 H230558 4.347 1.512 0.897 -1.3943 1.2451 -0.1016 + 2667TIP3 OH230559 3.201 4.064 9.578 1.0571 0.1104 -0.2700 + 2667TIP3 H130560 3.125 4.045 9.522 0.1068 2.5968 0.0609 + 2667TIP3 H230561 3.252 3.983 9.576 -1.7238 -1.7970 -0.2590 + 2668TIP3 OH230562 5.936 3.429 1.054 -0.3102 0.0800 0.0541 + 2668TIP3 H130563 6.026 3.448 1.030 -0.0247 0.0773 1.0747 + 2668TIP3 H230564 5.884 3.455 0.977 0.6047 -0.5515 -0.8047 + 2669TIP3 OH230565 6.209 5.230 3.392 -0.4190 0.1827 0.5199 + 2669TIP3 H130566 6.255 5.311 3.414 1.2716 -0.5802 -0.1070 + 2669TIP3 H230567 6.251 5.162 3.444 0.2348 -0.7854 -1.1931 + 2670TIP3 OH230568 1.840 1.168 2.881 -0.1113 -0.1015 -0.2230 + 2670TIP3 H130569 1.755 1.213 2.876 -0.4951 -0.7969 0.0161 + 2670TIP3 H230570 1.856 1.139 2.792 -0.4023 -0.4781 -0.1535 + 2671TIP3 OH230571 1.685 3.631 9.732 0.0688 -0.1871 -0.0287 + 2671TIP3 H130572 1.698 3.586 9.648 0.9097 -3.4684 1.6968 + 2671TIP3 H230573 1.591 3.651 9.733 -0.0802 -0.6463 -1.4648 + 2672TIP3 OH230574 2.467 4.800 9.314 -0.3520 -0.6145 0.1304 + 2672TIP3 H130575 2.393 4.807 9.254 -0.5409 0.1269 0.4262 + 2672TIP3 H230576 2.454 4.717 9.359 -0.9831 -0.5172 0.1384 + 2673TIP3 OH230577 1.706 3.761 10.016 0.2223 -0.0448 0.3461 + 2673TIP3 H130578 1.660 3.825 10.071 -2.5691 -1.4437 -0.1635 + 2673TIP3 H230579 1.657 3.761 9.933 1.5943 -1.1764 -0.5226 + 2674TIP3 OH230580 1.634 1.814 3.282 -0.3593 0.1814 -0.2151 + 2674TIP3 H130581 1.674 1.887 3.235 -0.7466 -0.2459 -1.2231 + 2674TIP3 H230582 1.542 1.817 3.257 -0.4264 -0.4965 -0.0569 + 2675TIP3 OH230583 2.306 5.511 1.966 -0.5177 0.1288 -0.2914 + 2675TIP3 H130584 2.394 5.508 1.928 -0.4592 1.1367 -0.2624 + 2675TIP3 H230585 2.321 5.502 2.061 -0.6726 -2.5154 -0.4524 + 2676TIP3 OH230586 3.957 2.385 7.648 -0.4709 0.2853 -0.0246 + 2676TIP3 H130587 3.980 2.363 7.558 -0.5138 0.4264 -0.0689 + 2676TIP3 H230588 3.907 2.309 7.679 1.1733 -0.6294 0.5007 + 2677TIP3 OH230589 4.092 6.984 9.111 0.7329 -0.0849 0.1430 + 2677TIP3 H130590 4.083 7.032 9.028 -2.0222 1.4942 1.2137 + 2677TIP3 H230591 4.042 6.904 9.098 0.7196 -0.0708 0.1083 + 2678TIP3 OH230592 4.059 5.534 2.468 -0.3718 -0.5128 -0.1186 + 2678TIP3 H130593 4.153 5.522 2.484 -0.1390 -1.5429 -1.9880 + 2678TIP3 H230594 4.055 5.582 2.385 -1.5001 -0.0329 0.1962 + 2679TIP3 OH230595 3.946 2.639 3.079 0.4161 0.0937 -0.1596 + 2679TIP3 H130596 3.876 2.622 3.141 -0.1065 -0.7301 -0.9457 + 2679TIP3 H230597 3.902 2.676 3.002 0.7242 -1.0166 -0.9038 + 2680TIP3 OH230598 3.635 6.957 3.007 0.2708 -0.4056 0.0479 + 2680TIP3 H130599 3.590 6.880 3.042 -0.4345 0.2643 0.6499 + 2680TIP3 H230600 3.572 6.996 2.947 1.0992 -0.9809 -1.2320 + 2681TIP3 OH230601 7.221 3.274 0.350 0.4179 0.1304 -0.3407 + 2681TIP3 H130602 7.243 3.208 0.416 0.3205 1.0564 0.6348 + 2681TIP3 H230603 7.132 3.302 0.372 1.0839 1.8388 0.3527 + 2682TIP3 OH230604 1.657 3.975 8.829 -0.0950 0.4484 -0.0596 + 2682TIP3 H130605 1.748 3.994 8.807 0.0213 0.8037 0.6814 + 2682TIP3 H230606 1.606 4.037 8.777 0.1319 0.7256 0.0445 + 2683TIP3 OH230607 2.636 4.790 2.319 -0.1521 -0.0194 -0.5921 + 2683TIP3 H130608 2.652 4.764 2.228 -0.2143 -1.1130 -0.3030 + 2683TIP3 H230609 2.717 4.765 2.364 0.4473 1.7908 -0.5760 + 2684TIP3 OH230610 3.936 1.147 9.666 0.4803 -0.3115 0.1278 + 2684TIP3 H130611 4.027 1.128 9.646 1.1959 -0.0508 2.7574 + 2684TIP3 H230612 3.895 1.060 9.675 0.5874 -0.4308 -0.4955 + 2685TIP3 OH230613 5.520 4.054 2.529 -0.4455 0.2094 -0.2418 + 2685TIP3 H130614 5.587 4.119 2.550 0.0999 -0.2696 -0.4661 + 2685TIP3 H230615 5.529 3.988 2.598 -0.9768 0.3569 -0.0303 + 2686TIP3 OH230616 2.794 3.787 3.332 0.1342 -0.2341 -0.0708 + 2686TIP3 H130617 2.715 3.841 3.335 -0.5443 -1.2027 0.2647 + 2686TIP3 H230618 2.770 3.712 3.278 0.8333 -0.5349 0.0205 + 2687TIP3 OH230619 0.321 0.887 8.831 0.2222 0.0430 -0.4275 + 2687TIP3 H130620 0.351 0.836 8.755 1.4531 1.4801 -0.9522 + 2687TIP3 H230621 0.241 0.843 8.858 1.7449 -2.8126 -0.1700 + 2688TIP3 OH230622 0.646 3.747 8.377 0.7414 0.5602 0.4702 + 2688TIP3 H130623 0.559 3.787 8.376 0.0756 -0.8175 1.3956 + 2688TIP3 H230624 0.700 3.810 8.425 0.1866 1.2371 0.2375 + 2689TIP3 OH230625 2.118 0.649 6.796 -0.3998 0.8350 -0.2434 + 2689TIP3 H130626 2.049 0.588 6.824 0.8477 -0.5649 -0.1234 + 2689TIP3 H230627 2.155 0.609 6.718 0.8909 1.0954 0.2234 + 2690TIP3 OH230628 1.582 5.224 1.537 0.5514 -0.3847 -0.3915 + 2690TIP3 H130629 1.575 5.184 1.450 -2.2806 -0.0095 -0.4313 + 2690TIP3 H230630 1.623 5.309 1.521 -1.0983 0.2273 -1.6041 + 2691TIP3 OH230631 6.981 4.339 0.236 -0.5833 0.3447 -0.8451 + 2691TIP3 H130632 6.936 4.408 0.188 -0.1431 -0.7689 -3.0134 + 2691TIP3 H230633 7.058 4.318 0.181 1.0420 0.2849 1.3233 + 2692TIP3 OH230634 5.413 5.747 6.938 0.3019 0.8932 -0.5136 + 2692TIP3 H130635 5.440 5.763 7.029 0.6161 0.1459 -0.4643 + 2692TIP3 H230636 5.376 5.830 6.909 0.3759 1.2000 0.2376 + 2693TIP3 OH230637 0.818 0.182 1.747 0.1991 0.2375 -0.3286 + 2693TIP3 H130638 0.747 0.144 1.798 -1.3565 0.9936 -1.8263 + 2693TIP3 H230639 0.881 0.214 1.813 0.0150 -1.9457 0.9951 + 2694TIP3 OH230640 0.674 2.561 0.935 -0.1871 -0.0274 0.3203 + 2694TIP3 H130641 0.707 2.547 0.846 -1.5167 2.4186 -0.6782 + 2694TIP3 H230642 0.750 2.592 0.984 1.0691 -3.3129 0.7219 + 2695TIP3 OH230643 0.879 7.198 6.770 -0.3276 -0.1158 -0.3235 + 2695TIP3 H130644 0.971 7.173 6.778 -0.7521 -1.4236 0.8995 + 2695TIP3 H230645 0.882 7.287 6.736 1.4787 0.8842 2.1103 + 2696TIP3 OH230646 5.913 1.793 9.677 -0.4553 -0.0157 0.5088 + 2696TIP3 H130647 5.888 1.819 9.589 -0.4746 1.2699 0.8730 + 2696TIP3 H230648 5.983 1.854 9.701 1.8086 -2.3141 0.2227 + 2697TIP3 OH230649 1.995 4.696 9.289 0.0357 0.5532 -0.1304 + 2697TIP3 H130650 1.985 4.696 9.384 -1.0944 -2.9106 -0.1335 + 2697TIP3 H230651 2.038 4.613 9.269 0.1975 1.1696 -2.6887 + 2698TIP3 OH230652 5.174 2.872 7.257 -0.3161 0.2249 0.0406 + 2698TIP3 H130653 5.248 2.869 7.318 -1.1418 0.5327 1.0881 + 2698TIP3 H230654 5.214 2.885 7.171 0.8631 0.0119 0.5412 + 2699TIP3 OH230655 0.118 6.744 0.183 0.3716 0.2886 0.2549 + 2699TIP3 H130656 0.093 6.817 0.239 1.5936 0.4488 0.6240 + 2699TIP3 H230657 0.214 6.745 0.183 0.4594 -1.7489 0.8757 + 2700TIP3 OH230658 1.818 4.788 2.669 0.3727 -0.4440 0.0748 + 2700TIP3 H130659 1.886 4.808 2.733 -1.4771 0.3860 1.9143 + 2700TIP3 H230660 1.764 4.867 2.667 -0.9021 -1.3080 -0.8271 + 2701TIP3 OH230661 3.450 0.566 0.373 0.9666 0.2834 -0.1176 + 2701TIP3 H130662 3.519 0.504 0.350 0.9970 -0.3906 1.5876 + 2701TIP3 H230663 3.437 0.553 0.467 -0.8121 1.0889 -0.2066 + 2702TIP3 OH230664 5.158 6.651 8.175 -0.2054 -0.1534 -0.4468 + 2702TIP3 H130665 5.175 6.738 8.139 1.0204 -0.1191 0.1428 + 2702TIP3 H230666 5.134 6.598 8.100 -0.6169 0.6106 -0.8673 + 2703TIP3 OH230667 4.134 1.403 9.183 0.2371 -0.0676 -0.3498 + 2703TIP3 H130668 4.106 1.416 9.274 0.3412 0.1728 -0.3491 + 2703TIP3 H230669 4.222 1.439 9.181 0.0087 0.4937 -0.6888 + 2704TIP3 OH230670 4.287 4.923 1.266 0.2176 -0.3965 -0.9599 + 2704TIP3 H130671 4.369 4.876 1.275 -0.2438 -0.8756 1.1787 + 2704TIP3 H230672 4.248 4.889 1.186 0.0621 -3.4380 0.3066 + 2705TIP3 OH230673 1.251 6.869 9.388 0.1757 -0.5006 0.1751 + 2705TIP3 H130674 1.306 6.852 9.312 2.3144 3.4804 0.5731 + 2705TIP3 H230675 1.248 6.964 9.395 -2.8819 -0.6175 3.0786 + 2706TIP3 OH230676 5.012 2.780 9.013 -0.4560 -0.6368 0.0365 + 2706TIP3 H130677 5.048 2.773 9.101 -1.4754 0.8606 0.5925 + 2706TIP3 H230678 5.082 2.820 8.961 -0.2483 -0.5121 0.4125 + 2707TIP3 OH230679 2.089 6.419 0.077 -0.3853 0.1547 -0.3854 + 2707TIP3 H130680 2.102 6.357 0.005 -0.7568 -0.1196 -0.2237 + 2707TIP3 H230681 2.128 6.501 0.047 -0.1341 -0.0868 -0.7126 + 2708TIP3 OH230682 5.719 3.721 0.994 0.7177 -0.4198 0.2483 + 2708TIP3 H130683 5.624 3.714 1.001 0.6493 0.6040 0.4915 + 2708TIP3 H230684 5.751 3.700 1.082 0.8574 -2.4765 -0.2361 + 2709TIP3 OH230685 3.766 5.887 7.787 0.0976 -0.4055 0.0802 + 2709TIP3 H130686 3.691 5.906 7.732 0.4165 0.1768 -0.1611 + 2709TIP3 H230687 3.820 5.967 7.784 0.7400 -0.8221 0.2241 + 2710TIP3 OH230688 6.739 2.950 0.309 0.2211 -0.6550 0.0189 + 2710TIP3 H130689 6.751 3.015 0.239 1.1863 0.4063 1.1434 + 2710TIP3 H230690 6.653 2.912 0.290 0.2138 -0.0045 -1.4349 + 2711TIP3 OH230691 6.532 4.650 1.196 -0.0697 0.2375 -0.2498 + 2711TIP3 H130692 6.439 4.667 1.180 0.1333 0.1816 -1.7059 + 2711TIP3 H230693 6.577 4.701 1.128 0.8471 -1.3025 -0.8655 + 2712TIP3 OH230694 0.837 7.140 1.876 0.1735 0.1265 0.3543 + 2712TIP3 H130695 0.900 7.179 1.936 -0.9579 0.0042 1.6674 + 2712TIP3 H230696 0.780 7.087 1.932 -0.0334 -1.1729 -1.0181 + 2713TIP3 OH230697 4.922 0.038 0.578 -0.3134 0.2377 -0.1720 + 2713TIP3 H130698 4.940 -0.039 0.632 -1.0904 0.1646 0.0064 + 2713TIP3 H230699 4.853 0.084 0.626 1.4560 2.0828 0.7119 + 2714TIP3 OH230700 5.360 0.931 1.168 -0.0767 0.1852 0.2578 + 2714TIP3 H130701 5.379 0.866 1.235 0.5280 -0.0361 -0.1172 + 2714TIP3 H230702 5.287 0.893 1.118 -0.4875 0.3246 0.7467 + 2715TIP3 OH230703 4.328 0.023 0.864 -0.5096 0.2270 0.0433 + 2715TIP3 H130704 4.269 0.062 0.799 -0.6598 2.2848 1.3081 + 2715TIP3 H230705 4.412 0.067 0.848 -0.1445 -0.3896 0.2515 + 2716TIP3 OH230706 0.791 6.691 9.109 -0.2311 0.0529 -0.6640 + 2716TIP3 H130707 0.835 6.643 9.039 1.1677 -2.8877 1.9839 + 2716TIP3 H230708 0.862 6.725 9.163 -1.2026 -0.1467 0.8048 + 2717TIP3 OH230709 3.331 6.141 1.536 -0.1552 -0.2311 -0.8075 + 2717TIP3 H130710 3.350 6.176 1.449 0.6402 2.1116 0.2127 + 2717TIP3 H230711 3.240 6.167 1.553 -1.4016 -3.3181 -2.0214 + 2718TIP3 OH230712 0.953 1.531 2.073 -0.4680 0.5749 0.3883 + 2718TIP3 H130713 0.869 1.568 2.100 -0.1761 -0.0448 2.3265 + 2718TIP3 H230714 1.016 1.601 2.089 -0.3289 0.2953 1.0889 + 2719TIP3 OH230715 3.930 7.265 8.131 -0.2031 0.0949 0.5807 + 2719TIP3 H130716 3.932 7.360 8.122 0.8840 -0.0069 -0.6569 + 2719TIP3 H230717 3.852 7.238 8.082 0.1365 0.2709 -0.0625 + 2720TIP3 OH230718 6.321 0.392 9.150 -0.1698 -0.3246 0.2001 + 2720TIP3 H130719 6.253 0.409 9.085 -0.4911 -0.2961 0.5389 + 2720TIP3 H230720 6.273 0.372 9.230 0.1899 1.7444 0.9924 + 2721TIP3 OH230721 7.539 0.686 2.117 -0.0380 0.1932 -0.6124 + 2721TIP3 H130722 7.593 0.610 2.097 1.9122 0.9870 1.2457 + 2721TIP3 H230723 7.572 0.755 2.059 0.9080 0.6475 0.4410 + 2722TIP3 OH230724 3.034 6.019 7.351 -0.1774 -0.0519 0.3856 + 2722TIP3 H130725 3.001 6.077 7.282 0.4629 -2.3550 -1.9920 + 2722TIP3 H230726 3.118 6.057 7.377 -0.4669 0.9007 -0.0457 + 2723TIP3 OH230727 0.598 3.658 0.585 -0.4510 0.1609 -0.4948 + 2723TIP3 H130728 0.603 3.669 0.490 1.6086 -1.2979 -0.6119 + 2723TIP3 H230729 0.688 3.664 0.615 -0.9618 -0.3833 1.2686 + 2724TIP3 OH230730 2.505 5.817 1.926 -0.2271 -0.0955 -0.1216 + 2724TIP3 H130731 2.444 5.858 1.987 -0.9078 -0.8927 -0.2618 + 2724TIP3 H230732 2.468 5.834 1.840 0.7010 0.9774 -0.3288 + 2725TIP3 OH230733 4.557 5.001 0.588 0.2796 0.0631 -1.0189 + 2725TIP3 H130734 4.496 4.928 0.586 -0.6384 0.8216 -1.4279 + 2725TIP3 H230735 4.572 5.023 0.496 0.9791 0.0471 -0.9161 + 2726TIP3 OH230736 0.859 5.371 2.010 0.3105 0.8964 0.4001 + 2726TIP3 H130737 0.899 5.378 1.923 -1.5494 -0.3081 -0.6194 + 2726TIP3 H230738 0.768 5.344 1.993 0.8427 -3.4250 2.7643 + 2727TIP3 OH230739 3.891 6.180 0.264 0.0310 -0.2235 0.0128 + 2727TIP3 H130740 3.883 6.188 0.358 -1.2428 -0.3005 -0.0786 + 2727TIP3 H230741 3.974 6.132 0.251 0.5366 0.3525 1.0429 + 2728TIP3 OH230742 5.394 1.988 0.549 -0.3320 -0.7064 -0.3519 + 2728TIP3 H130743 5.301 1.967 0.561 -0.0922 -1.4414 0.2583 + 2728TIP3 H230744 5.394 2.052 0.478 -1.2522 -1.2069 -0.8324 + 2729TIP3 OH230745 4.313 3.367 1.586 0.1382 -0.0560 0.5244 + 2729TIP3 H130746 4.271 3.398 1.666 0.6584 -1.2293 1.2702 + 2729TIP3 H230747 4.370 3.296 1.615 2.0133 0.9269 -0.5649 + 2730TIP3 OH230748 0.299 3.466 2.055 0.0100 0.2657 -0.0476 + 2730TIP3 H130749 0.369 3.526 2.030 -1.0861 0.8126 -2.0588 + 2730TIP3 H230750 0.218 3.516 2.042 -0.8761 -1.2411 -0.6202 + 2731TIP3 OH230751 0.449 3.354 9.455 -0.3112 -0.2558 0.6202 + 2731TIP3 H130752 0.410 3.414 9.519 0.0918 -0.2467 0.8592 + 2731TIP3 H230753 0.468 3.408 9.379 -2.0654 -0.5217 -0.0667 + 2732TIP3 OH230754 4.521 6.074 1.949 0.7143 -0.2993 -0.3653 + 2732TIP3 H130755 4.483 6.128 2.017 0.6200 -2.1329 1.1049 + 2732TIP3 H230756 4.447 6.040 1.899 0.6234 -0.8650 0.1435 + 2733TIP3 OH230757 4.632 2.917 7.989 -0.4438 0.3716 -0.2215 + 2733TIP3 H130758 4.559 2.928 7.928 -0.3450 0.1583 -0.3764 + 2733TIP3 H230759 4.682 2.843 7.955 -0.4516 0.1762 0.1792 + 2734TIP3 OH230760 6.576 0.176 9.589 0.8698 0.5639 0.2005 + 2734TIP3 H130761 6.660 0.202 9.625 -0.0424 1.2101 2.0168 + 2734TIP3 H230762 6.531 0.258 9.570 0.3604 0.2489 0.0069 + 2735TIP3 OH230763 3.387 4.900 8.980 -0.9502 -0.4582 0.0645 + 2735TIP3 H130764 3.358 4.973 8.926 0.2967 0.6217 0.8009 + 2735TIP3 H230765 3.394 4.936 9.068 1.7525 -0.8296 0.0819 + 2736TIP3 OH230766 6.212 7.179 0.783 0.2260 0.3669 0.0478 + 2736TIP3 H130767 6.186 7.143 0.868 0.5989 1.7116 0.7567 + 2736TIP3 H230768 6.129 7.197 0.739 0.0100 0.3734 0.4507 + 2737TIP3 OH230769 2.695 4.835 2.614 -0.3520 -0.4778 -0.0379 + 2737TIP3 H130770 2.752 4.912 2.615 -0.3510 -0.4065 -1.9403 + 2737TIP3 H230771 2.659 4.831 2.702 2.0673 -0.1524 1.0393 + 2738TIP3 OH230772 6.485 3.724 1.210 0.7607 -0.9374 0.1635 + 2738TIP3 H130773 6.495 3.688 1.122 -0.2656 -1.5906 0.2942 + 2738TIP3 H230774 6.416 3.790 1.201 1.1764 -0.4782 0.3334 + 2739TIP3 OH230775 0.399 6.565 1.273 0.1800 -0.2902 0.6657 + 2739TIP3 H130776 0.357 6.570 1.187 0.9975 -3.6038 -0.0344 + 2739TIP3 H230777 0.491 6.551 1.254 0.1916 -2.3566 1.9927 + 2740TIP3 OH230778 5.124 0.082 0.040 0.4397 0.1699 0.2520 + 2740TIP3 H130779 5.045 0.115 0.083 0.9761 1.2981 0.4252 + 2740TIP3 H230780 5.105 0.086 -0.053 -0.2053 -0.9170 0.3153 + 2741TIP3 OH230781 2.739 3.847 9.380 0.3512 0.0987 -0.1972 + 2741TIP3 H130782 2.657 3.821 9.339 -0.0344 1.6380 -0.4793 + 2741TIP3 H230783 2.722 3.934 9.415 1.2451 -0.4005 1.6045 + 2742TIP3 OH230784 0.720 6.448 0.273 0.1107 -0.1200 -0.3100 + 2742TIP3 H130785 0.767 6.380 0.225 -1.4464 -0.1746 -1.8346 + 2742TIP3 H230786 0.689 6.508 0.205 -2.6322 -0.4812 0.5153 + 2743TIP3 OH230787 4.234 2.783 0.087 -0.1412 -0.2771 -0.9368 + 2743TIP3 H130788 4.181 2.842 0.140 -0.2861 -0.7381 -0.5527 + 2743TIP3 H230789 4.204 2.797 -0.003 -2.3181 -1.8894 -0.5613 + 2744TIP3 OH230790 1.992 1.571 9.455 -0.3179 0.2874 -0.1178 + 2744TIP3 H130791 1.897 1.565 9.441 -0.1909 1.2988 -1.6405 + 2744TIP3 H230792 2.011 1.503 9.520 -1.7444 -1.4958 -1.4862 + 2745TIP3 OH230793 6.564 2.019 1.123 0.4726 0.0994 0.3784 + 2745TIP3 H130794 6.656 1.991 1.126 0.7980 0.3238 -3.1412 + 2745TIP3 H230795 6.514 1.938 1.124 0.6762 -0.0333 2.0431 + 2746TIP3 OH230796 7.206 6.128 1.978 0.1087 -0.0887 -1.0761 + 2746TIP3 H130797 7.162 6.211 1.959 -1.3609 -0.2464 1.1972 + 2746TIP3 H230798 7.198 6.118 2.073 0.9932 -2.4313 -1.1796 + 2747TIP3 OH230799 6.457 5.732 0.372 -0.0874 0.2683 0.5662 + 2747TIP3 H130800 6.443 5.690 0.287 -0.7587 -0.2102 0.9022 + 2747TIP3 H230801 6.393 5.691 0.430 1.3739 -0.5251 1.6922 + 2748TIP3 OH230802 0.361 0.219 2.631 -0.2513 -0.1104 -0.2732 + 2748TIP3 H130803 0.430 0.262 2.680 1.5742 -0.9223 -2.0090 + 2748TIP3 H230804 0.406 0.175 2.559 -2.4732 -1.4736 -0.9326 + 2749TIP3 OH230805 3.659 1.854 2.805 0.3276 -0.7627 0.2144 + 2749TIP3 H130806 3.706 1.776 2.777 -0.0781 -0.7785 -0.4310 + 2749TIP3 H230807 3.727 1.910 2.845 0.6465 -1.3600 0.5254 + 2750TIP3 OH230808 6.159 3.723 1.698 0.2298 0.8705 0.7604 + 2750TIP3 H130809 6.251 3.745 1.710 0.3022 1.5638 -0.8181 + 2750TIP3 H230810 6.113 3.807 1.698 -0.3499 0.5636 1.1319 + 2751TIP3 OH230811 0.809 5.391 1.711 0.1812 0.4504 0.1957 + 2751TIP3 H130812 0.828 5.480 1.682 -1.1412 1.0063 0.9324 + 2751TIP3 H230813 0.713 5.384 1.707 -0.2198 0.6438 4.2783 + 2752TIP3 OH230814 1.336 2.444 7.758 0.5652 -0.4319 0.1785 + 2752TIP3 H130815 1.367 2.367 7.711 0.7151 0.0742 -0.5667 + 2752TIP3 H230816 1.240 2.441 7.748 0.6287 -0.0229 -0.6669 + 2753TIP3 OH230817 0.450 1.312 0.843 0.6730 0.4054 -0.0020 + 2753TIP3 H130818 0.410 1.327 0.758 -2.5500 2.0067 1.6091 + 2753TIP3 H230819 0.442 1.218 0.858 0.1646 0.2921 -0.9560 + 2754TIP3 OH230820 5.078 6.214 1.589 -0.4146 0.4508 -0.3774 + 2754TIP3 H130821 5.153 6.265 1.620 0.5181 0.2250 -2.1145 + 2754TIP3 H230822 5.053 6.256 1.506 -2.6101 0.8695 0.4187 + 2755TIP3 OH230823 1.213 0.754 1.697 0.2783 0.2900 0.1540 + 2755TIP3 H130824 1.216 0.829 1.756 1.6534 1.0440 -0.8297 + 2755TIP3 H230825 1.304 0.724 1.691 -0.1570 -1.0988 0.0607 + 2756TIP3 OH230826 6.002 4.500 0.262 -0.5079 0.1001 0.0655 + 2756TIP3 H130827 5.979 4.502 0.355 0.7872 0.6853 0.3891 + 2756TIP3 H230828 6.095 4.522 0.259 -1.2701 4.0719 -1.5836 + 2757TIP3 OH230829 7.505 6.779 1.460 0.1991 0.1096 -0.2267 + 2757TIP3 H130830 7.472 6.690 1.450 0.5529 0.0064 -0.5042 + 2757TIP3 H230831 7.567 6.774 1.533 0.5204 0.0401 -0.5006 + 2758TIP3 OH230832 4.069 6.462 0.808 -0.2503 -0.3227 -0.2139 + 2758TIP3 H130833 3.991 6.512 0.829 0.4896 0.3728 0.9629 + 2758TIP3 H230834 4.059 6.380 0.857 -0.9679 -0.9287 -1.3231 + 2759TIP3 OH230835 3.905 1.009 7.518 0.7091 -0.2456 0.2532 + 2759TIP3 H130836 3.925 1.021 7.611 -0.5429 -2.5666 0.9140 + 2759TIP3 H230837 3.885 0.916 7.510 -1.1705 0.2470 -1.9484 + 2760TIP3 OH230838 5.907 3.240 2.117 -0.0747 -0.2049 0.0270 + 2760TIP3 H130839 5.972 3.233 2.046 -0.4403 -0.3977 -0.2976 + 2760TIP3 H230840 5.834 3.185 2.087 -0.1945 -0.3636 0.6008 + 2761TIP3 OH230841 3.558 5.494 2.830 0.0466 0.3455 -0.0324 + 2761TIP3 H130842 3.549 5.534 2.917 -2.4621 0.0626 -0.0961 + 2761TIP3 H230843 3.583 5.404 2.847 -1.3674 0.0252 0.4894 + 2762TIP3 OH230844 2.507 7.538 7.467 0.6578 0.2242 -0.0930 + 2762TIP3 H130845 2.504 7.570 7.557 1.9997 2.7920 -0.8260 + 2762TIP3 H230846 2.596 7.559 7.438 0.0866 -0.0014 -2.1725 + 2763TIP3 OH230847 5.687 2.000 7.808 0.0582 0.0940 0.0826 + 2763TIP3 H130848 5.626 1.936 7.843 -1.5071 2.1597 1.3269 + 2763TIP3 H230849 5.691 2.069 7.875 3.4269 0.2925 -0.1521 + 2764TIP3 OH230850 0.632 5.585 7.997 -0.2831 0.6310 0.2923 + 2764TIP3 H130851 0.664 5.671 7.971 2.4150 -0.1834 0.6141 + 2764TIP3 H230852 0.615 5.540 7.914 2.4703 0.1013 -0.0977 + 2765TIP3 OH230853 0.562 7.074 9.385 -0.0001 0.0996 0.0253 + 2765TIP3 H130854 0.527 7.032 9.464 0.7320 -1.9582 -0.6856 + 2765TIP3 H230855 0.496 7.058 9.318 -0.0594 0.7758 -0.0838 + 2766TIP3 OH230856 6.199 6.522 1.260 -0.0919 0.6733 0.0767 + 2766TIP3 H130857 6.154 6.567 1.333 0.7430 0.9110 0.4567 + 2766TIP3 H230858 6.203 6.430 1.287 -0.2764 0.6669 0.0818 + 2767TIP3 OH230859 0.560 4.956 2.160 0.0942 -0.2726 0.1938 + 2767TIP3 H130860 0.579 4.960 2.066 0.2842 -1.0657 0.1959 + 2767TIP3 H230861 0.551 4.863 2.179 -0.0786 -0.1084 0.9378 + 2768TIP3 OH230862 2.775 3.365 9.046 0.7089 -0.0533 -0.3338 + 2768TIP3 H130863 2.708 3.432 9.033 -0.6942 -1.2299 0.5436 + 2768TIP3 H230864 2.756 3.298 8.980 1.2690 -0.2288 -0.3279 + 2769TIP3 OH230865 3.072 5.063 9.601 0.1653 0.3757 -0.0858 + 2769TIP3 H130866 3.130 5.098 9.533 0.3496 -1.8699 -1.1782 + 2769TIP3 H230867 3.126 5.060 9.680 1.8759 -2.1827 -1.1902 + 2770TIP3 OH230868 3.264 3.373 1.497 -0.1494 -0.6422 -0.0650 + 2770TIP3 H130869 3.178 3.343 1.465 -1.1648 0.3526 1.5726 + 2770TIP3 H230870 3.276 3.458 1.456 -0.1871 -0.5711 0.0688 + 2771TIP3 OH230871 0.833 1.273 2.125 0.8386 0.2950 0.2874 + 2771TIP3 H130872 0.910 1.304 2.076 0.4455 -1.0468 -1.2472 + 2771TIP3 H230873 0.774 1.348 2.127 1.9903 1.2214 1.1360 + 2772TIP3 OH230874 0.190 2.390 0.328 0.2076 0.0024 -0.6556 + 2772TIP3 H130875 0.128 2.416 0.395 1.3766 0.1738 0.3962 + 2772TIP3 H230876 0.195 2.295 0.335 2.5189 0.1768 1.6139 + 2773TIP3 OH230877 0.405 0.083 0.674 -0.1410 -0.1038 0.2751 + 2773TIP3 H130878 0.406 0.076 0.770 -0.2637 2.0298 0.4857 + 2773TIP3 H230879 0.486 0.128 0.653 -1.3603 1.9537 -0.3211 + 2774TIP3 OH230880 3.268 2.979 0.954 0.9263 -0.0093 -0.2426 + 2774TIP3 H130881 3.277 3.000 1.047 2.1881 1.2911 -0.6195 + 2774TIP3 H230882 3.178 2.950 0.944 0.2730 1.4536 1.0954 + 2775TIP3 OH230883 6.905 6.098 9.764 -0.0732 0.0840 -0.6080 + 2775TIP3 H130884 6.971 6.141 9.818 0.1821 0.3307 -1.1108 + 2775TIP3 H230885 6.885 6.017 9.811 -2.1012 1.6548 1.4667 + 2776TIP3 OH230886 3.643 2.410 9.553 0.3363 0.3029 -0.4266 + 2776TIP3 H130887 3.632 2.397 9.647 0.7762 -1.0561 -0.5381 + 2776TIP3 H230888 3.702 2.486 9.546 1.1624 -0.2275 0.4349 + 2777TIP3 OH230889 2.710 2.463 7.756 0.1558 -0.3182 0.2678 + 2777TIP3 H130890 2.643 2.423 7.700 1.0162 0.9877 -1.8295 + 2777TIP3 H230891 2.661 2.516 7.818 -0.8109 -0.7901 -0.0698 + 2778TIP3 OH230892 3.157 5.432 6.835 -0.1056 -0.3257 -0.4524 + 2778TIP3 H130893 3.144 5.525 6.856 -2.1478 -1.0567 1.9470 + 2778TIP3 H230894 3.193 5.394 6.915 -2.1366 -2.0908 -0.2727 + 2779TIP3 OH230895 4.851 7.003 2.595 0.4567 -0.3591 -0.0985 + 2779TIP3 H130896 4.904 7.042 2.525 0.6697 -0.8374 -0.2046 + 2779TIP3 H230897 4.761 7.026 2.572 0.6810 1.9591 0.9843 + 2780TIP3 OH230898 1.362 2.269 8.995 -0.1022 -0.2521 0.6933 + 2780TIP3 H130899 1.372 2.174 8.986 0.1010 -0.1523 -0.1384 + 2780TIP3 H230900 1.436 2.306 8.947 -1.4695 0.3802 -0.9946 + 2781TIP3 OH230901 1.499 0.592 9.222 -0.1274 0.1031 -0.1011 + 2781TIP3 H130902 1.412 0.623 9.248 -1.1928 -0.4563 -2.6514 + 2781TIP3 H230903 1.534 0.664 9.168 -0.7382 -1.1670 -2.3353 + 2782TIP3 OH230904 2.265 5.214 8.969 0.3522 -0.1463 0.5780 + 2782TIP3 H130905 2.186 5.217 8.916 0.7113 0.2067 0.0559 + 2782TIP3 H230906 2.303 5.129 8.950 0.1618 -0.2710 0.7446 + 2783TIP3 OH230907 1.920 4.063 8.764 -0.4157 0.1501 0.5152 + 2783TIP3 H130908 1.952 4.133 8.821 -2.0732 -0.2009 1.9606 + 2783TIP3 H230909 1.898 4.107 8.682 -2.3757 1.5778 1.7225 + 2784TIP3 OH230910 4.184 6.779 2.390 0.6285 0.1233 0.1280 + 2784TIP3 H130911 4.119 6.729 2.439 -1.7525 0.2419 -2.6556 + 2784TIP3 H230912 4.214 6.719 2.321 -0.5636 1.6491 -1.8374 + 2785TIP3 OH230913 0.969 4.161 2.267 -0.5484 -0.4447 0.2503 + 2785TIP3 H130914 1.008 4.104 2.334 -0.4019 -0.2004 0.3725 + 2785TIP3 H230915 1.035 4.227 2.250 -0.1396 -1.1194 -0.9290 + 2786TIP3 OH230916 0.116 6.147 2.513 0.1957 -0.4313 -0.8252 + 2786TIP3 H130917 0.065 6.067 2.523 1.1438 -0.8720 0.9148 + 2786TIP3 H230918 0.055 6.210 2.473 -1.5074 -1.1313 0.5357 + 2787TIP3 OH230919 3.669 0.765 7.856 -0.1695 0.2937 0.4370 + 2787TIP3 H130920 3.641 0.857 7.860 -1.8781 -0.1247 -0.9516 + 2787TIP3 H230921 3.675 0.739 7.948 -2.2785 1.0800 0.8716 + 2788TIP3 OH230922 2.962 1.607 6.588 0.2342 -0.2210 -0.5738 + 2788TIP3 H130923 3.002 1.664 6.523 1.5363 -1.9098 -1.3197 + 2788TIP3 H230924 2.917 1.539 6.537 -2.4668 0.8021 0.2623 + 2789TIP3 OH230925 6.480 7.207 8.671 0.3657 0.0778 -0.4576 + 2789TIP3 H130926 6.449 7.275 8.612 1.1661 -0.5163 -1.6100 + 2789TIP3 H230927 6.445 7.125 8.635 -0.1860 -0.1777 0.6248 + 2790TIP3 OH230928 3.351 4.956 2.918 0.2100 -0.2157 -0.5021 + 2790TIP3 H130929 3.338 4.923 2.829 2.2774 -0.2170 -0.8391 + 2790TIP3 H230930 3.374 4.878 2.969 -0.2873 -0.1080 -0.1014 + 2791TIP3 OH230931 4.672 0.758 8.804 -0.3996 -0.0905 0.1533 + 2791TIP3 H130932 4.736 0.807 8.752 -0.5965 2.3083 1.9529 + 2791TIP3 H230933 4.702 0.769 8.895 -2.2148 -0.6731 0.8753 + 2792TIP3 OH230934 3.845 5.246 8.321 -0.0923 -0.3098 0.3389 + 2792TIP3 H130935 3.894 5.307 8.265 1.2282 -1.2044 0.4743 + 2792TIP3 H230936 3.845 5.163 8.274 -0.1212 -0.7267 1.0507 + 2793TIP3 OH230937 3.510 7.515 8.048 0.5593 -0.2356 -0.4009 + 2793TIP3 H130938 3.604 7.529 8.032 0.5450 -1.3552 -1.6929 + 2793TIP3 H230939 3.467 7.581 7.993 0.5890 -0.9555 -1.3220 + 2794TIP3 OH230940 3.247 6.327 7.904 -0.2838 0.1250 -0.3427 + 2794TIP3 H130941 3.269 6.235 7.916 0.5775 0.3579 -0.0432 + 2794TIP3 H230942 3.151 6.330 7.905 -0.3239 -0.8170 -0.7868 + 2795TIP3 OH230943 3.776 7.113 8.900 0.0512 0.1488 0.0370 + 2795TIP3 H130944 3.787 7.028 8.943 -0.4712 -0.3832 -0.8490 + 2795TIP3 H230945 3.841 7.169 8.941 0.7952 -0.8357 0.2422 + 2796TIP3 OH230946 4.691 2.546 1.052 -0.0169 -0.0980 -0.0678 + 2796TIP3 H130947 4.725 2.511 0.969 0.4718 0.4474 -0.0974 + 2796TIP3 H230948 4.768 2.563 1.105 -0.3385 -0.6665 0.5989 + 2797TIP3 OH230949 6.557 5.520 9.284 -0.5476 -0.7423 0.0420 + 2797TIP3 H130950 6.469 5.552 9.302 0.3635 2.1173 -0.0705 + 2797TIP3 H230951 6.615 5.581 9.330 1.4107 -1.8189 -0.8544 + 2798TIP3 OH230952 5.798 4.292 1.561 -0.3310 -0.5618 0.2035 + 2798TIP3 H130953 5.845 4.374 1.574 1.9508 -1.5045 -1.4062 + 2798TIP3 H230954 5.754 4.276 1.644 1.3405 0.9651 1.4716 + 2799TIP3 OH230955 7.486 1.541 9.930 -0.1964 -0.1383 -0.6358 + 2799TIP3 H130956 7.415 1.536 9.993 -0.3371 1.2692 -0.6655 + 2799TIP3 H230957 7.550 1.599 9.970 0.7743 -1.0704 -0.7877 + 2800TIP3 OH230958 2.981 6.356 7.967 -0.2589 0.1107 -0.0714 + 2800TIP3 H130959 2.938 6.442 7.970 -0.5779 -0.0796 1.1574 + 2800TIP3 H230960 2.908 6.293 7.975 0.0547 -0.2573 -0.0886 + 2801TIP3 OH230961 6.477 3.793 7.213 -0.3810 0.4272 0.1726 + 2801TIP3 H130962 6.410 3.741 7.257 1.4897 -0.5083 2.1435 + 2801TIP3 H230963 6.456 3.785 7.120 -2.0614 -1.1378 0.6110 + 2802TIP3 OH230964 5.648 7.544 2.054 -0.2951 0.5231 0.4149 + 2802TIP3 H130965 5.603 7.489 1.989 -0.4857 1.2485 -0.0869 + 2802TIP3 H230966 5.741 7.533 2.034 -0.2752 -0.3258 0.9140 + 2803TIP3 OH230967 1.755 2.719 9.909 0.1471 0.0823 0.5825 + 2803TIP3 H130968 1.781 2.708 9.817 0.3364 1.1154 0.5096 + 2803TIP3 H230969 1.783 2.637 9.951 -0.4876 -0.6663 -0.3906 + 2804TIP3 OH230970 4.110 4.927 2.019 -0.2470 0.1364 -0.2039 + 2804TIP3 H130971 4.044 4.872 1.977 1.0285 -1.5507 -0.0712 + 2804TIP3 H230972 4.127 4.997 1.955 0.1606 -1.2269 -1.6410 + 2805TIP3 OH230973 3.113 6.982 3.024 0.1153 0.1755 0.1773 + 2805TIP3 H130974 3.035 6.962 2.971 0.6918 -0.4018 -0.4796 + 2805TIP3 H230975 3.167 7.036 2.966 2.1842 -2.9777 -1.1067 + 2806TIP3 OH230976 3.069 5.128 9.046 -0.4555 0.4226 0.7956 + 2806TIP3 H130977 3.106 5.187 8.980 -0.1140 0.3686 0.9357 + 2806TIP3 H230978 3.011 5.184 9.098 0.9185 0.9643 1.7932 + 2807TIP3 OH230979 3.812 7.508 8.037 0.0955 0.0957 -0.0304 + 2807TIP3 H130980 3.888 7.523 7.981 0.2515 0.7885 0.3480 + 2807TIP3 H230981 3.822 7.572 8.108 -2.2385 2.1970 -1.4063 + 2808TIP3 OH230982 5.645 0.981 8.798 -0.2369 0.1699 0.3772 + 2808TIP3 H130983 5.697 1.057 8.824 1.2728 -0.8657 0.5077 + 2808TIP3 H230984 5.704 0.930 8.743 -1.7002 -0.2206 -0.8895 + 2809TIP3 OH230985 6.645 1.451 8.380 -0.0607 0.2859 0.2105 + 2809TIP3 H130986 6.705 1.524 8.393 0.1119 0.2010 -0.0792 + 2809TIP3 H230987 6.666 1.389 8.450 -0.8866 0.9478 1.0505 + 2810TIP3 OH230988 3.814 0.200 0.546 -0.4834 -0.3595 0.2636 + 2810TIP3 H130989 3.720 0.193 0.530 -0.5336 -0.6133 0.6743 + 2810TIP3 H230990 3.828 0.293 0.566 -0.7029 -0.3921 0.5691 + 2811TIP3 OH230991 0.071 2.002 8.048 -0.8425 0.0830 0.1737 + 2811TIP3 H130992 0.153 1.969 8.085 -1.4858 -0.5126 1.1209 + 2811TIP3 H230993 0.076 1.981 7.955 1.4475 2.8822 -0.4557 + 2812TIP3 OH230994 5.675 1.669 7.320 -0.3465 -0.7546 0.1382 + 2812TIP3 H130995 5.763 1.705 7.310 -0.3308 -1.1738 -1.7182 + 2812TIP3 H230996 5.688 1.575 7.336 -0.4174 -1.0609 -1.3966 + 2813TIP3 OH230997 6.626 0.454 0.562 0.2021 -0.1377 0.1362 + 2813TIP3 H130998 6.618 0.512 0.486 -0.2269 0.3238 0.5347 + 2813TIP3 H230999 6.545 0.466 0.610 -0.3080 -1.7599 -0.2604 + 2814TIP3 OH231000 2.444 2.548 7.481 -0.1705 0.6576 0.1406 + 2814TIP3 H131001 2.402 2.517 7.401 -0.4331 1.9319 -0.2349 + 2814TIP3 H231002 2.449 2.470 7.537 0.6778 -0.4279 -1.3753 + 2815TIP3 OH231003 6.832 2.782 1.408 -0.3923 0.0029 -0.0009 + 2815TIP3 H131004 6.823 2.747 1.497 0.8567 0.1337 0.1934 + 2815TIP3 H231005 6.856 2.706 1.355 0.2098 0.1622 0.0333 + 2816TIP3 OH231006 2.625 0.274 9.113 0.0959 0.1442 0.0274 + 2816TIP3 H131007 2.569 0.349 9.094 -0.0907 -0.0999 -0.4011 + 2816TIP3 H231008 2.630 0.226 9.031 0.8625 0.1090 0.0809 + 2817TIP3 OH231009 6.317 3.089 7.613 -0.1833 -0.8498 -0.6947 + 2817TIP3 H131010 6.240 3.059 7.661 -1.3711 0.7428 -1.4682 + 2817TIP3 H231011 6.294 3.178 7.585 2.7123 0.4646 0.6898 + 2818TIP3 OH231012 4.033 1.757 8.698 0.1593 0.2118 -0.7175 + 2818TIP3 H131013 4.051 1.675 8.744 0.7267 1.9345 2.3815 + 2818TIP3 H231014 4.117 1.779 8.656 0.7665 0.3974 0.5407 + 2819TIP3 OH231015 2.665 5.441 9.757 0.1387 -0.0792 -0.1097 + 2819TIP3 H131016 2.588 5.496 9.771 -0.0986 -0.8153 1.6845 + 2819TIP3 H231017 2.648 5.362 9.808 1.5864 -0.7560 -0.6215 + 2820TIP3 OH231018 6.752 1.827 0.971 0.0336 0.5664 -0.5642 + 2820TIP3 H131019 6.728 1.804 1.061 0.5178 1.6361 -0.1423 + 2820TIP3 H231020 6.754 1.744 0.925 0.9231 -0.1632 0.7081 + 2821TIP3 OH231021 5.018 2.393 0.123 0.0652 0.0145 -0.5041 + 2821TIP3 H131022 5.080 2.445 0.071 0.3573 0.8870 0.6928 + 2821TIP3 H231023 4.949 2.455 0.147 0.1510 -0.2613 0.5002 + 2822TIP3 OH231024 2.761 5.414 0.278 0.0707 0.0808 -0.2900 + 2822TIP3 H131025 2.707 5.468 0.336 -0.5565 -0.3904 -0.4211 + 2822TIP3 H231026 2.779 5.470 0.203 1.2353 0.8421 0.5186 + 2823TIP3 OH231027 6.403 6.140 8.644 0.0390 -0.5210 -0.4330 + 2823TIP3 H131028 6.429 6.192 8.568 0.5118 0.1699 0.1869 + 2823TIP3 H231029 6.338 6.195 8.689 0.2405 -0.6459 0.0119 + 2824TIP3 OH231030 6.817 1.040 1.471 -0.3524 0.0185 -0.2185 + 2824TIP3 H131031 6.775 1.066 1.389 -0.7118 -1.0470 -0.3870 + 2824TIP3 H231032 6.862 0.958 1.451 2.1568 1.2885 -0.1298 + 2825TIP3 OH231033 0.968 0.061 9.066 0.5792 0.1377 -0.7240 + 2825TIP3 H131034 1.041 0.013 9.105 0.3499 1.1063 0.9914 + 2825TIP3 H231035 0.998 0.083 8.978 2.3135 0.3891 -0.1046 + 2826TIP3 OH231036 3.305 3.317 0.132 0.5683 0.4540 0.3419 + 2826TIP3 H131037 3.388 3.360 0.114 0.2085 1.5207 1.0924 + 2826TIP3 H231038 3.283 3.345 0.221 1.1549 -2.6841 1.5956 + 2827TIP3 OH231039 0.924 0.250 2.400 0.4830 0.1537 -0.2984 + 2827TIP3 H131040 0.996 0.231 2.459 0.5781 0.7793 -0.2086 + 2827TIP3 H231041 0.888 0.333 2.431 -0.9820 -0.6864 0.3322 + 2828TIP3 OH231042 7.233 4.347 0.740 0.0093 -0.0183 0.0962 + 2828TIP3 H131043 7.146 4.374 0.769 0.9014 2.0880 1.0429 + 2828TIP3 H231044 7.242 4.382 0.652 0.7164 1.9135 0.8787 + 2829TIP3 OH231045 0.024 2.379 10.092 0.8388 0.0374 -0.2858 + 2829TIP3 H131046 -0.053 2.398 10.146 0.6170 0.3466 -0.7096 + 2829TIP3 H231047 0.089 2.444 10.120 0.7690 0.1149 -0.3045 + 2830TIP3 OH231048 3.656 1.586 3.331 -0.0982 0.4753 -0.2655 + 2830TIP3 H131049 3.699 1.512 3.375 0.4600 0.8430 -0.1810 + 2830TIP3 H231050 3.605 1.546 3.261 0.0519 -0.0094 -0.1027 + 2831TIP3 OH231051 2.273 6.294 9.435 0.4704 -0.1658 0.0736 + 2831TIP3 H131052 2.180 6.317 9.434 0.9594 1.9743 -1.3344 + 2831TIP3 H231053 2.291 6.259 9.348 1.2612 0.6395 -0.0957 + 2832TIP3 OH231054 2.211 3.222 8.398 -0.0113 0.0922 -0.1603 + 2832TIP3 H131055 2.185 3.130 8.392 -0.9586 0.2640 1.0208 + 2832TIP3 H231056 2.146 3.269 8.346 0.3569 0.1282 -0.5976 + 2833TIP3 OH231057 6.881 1.732 1.662 0.0659 -0.0564 0.0059 + 2833TIP3 H131058 6.839 1.735 1.748 -1.4316 0.5629 -0.7040 + 2833TIP3 H231059 6.811 1.756 1.601 0.2212 -3.3286 -1.7020 + 2834TIP3 OH231060 5.662 0.024 9.020 0.2444 0.4541 0.2004 + 2834TIP3 H131061 5.756 0.044 9.023 -0.1354 2.4481 -0.1112 + 2834TIP3 H231062 5.649 -0.039 9.091 1.6555 0.8390 0.8382 + 2835TIP3 OH231063 5.939 2.385 8.068 -0.6425 0.3230 -0.3421 + 2835TIP3 H131064 5.999 2.343 8.007 -1.0590 0.9203 -1.1825 + 2835TIP3 H231065 5.853 2.351 8.044 -0.8240 0.6476 -0.1622 + 2836TIP3 OH231066 6.397 1.820 0.697 -0.7592 -0.3321 0.0515 + 2836TIP3 H131067 6.337 1.874 0.646 -0.1003 2.2490 1.8110 + 2836TIP3 H231068 6.454 1.779 0.631 -0.8594 1.6826 -1.3922 + 2837TIP3 OH231069 7.011 4.718 7.285 0.3188 0.1355 0.0896 + 2837TIP3 H131070 6.952 4.793 7.290 0.9425 0.6296 0.2228 + 2837TIP3 H231071 7.065 4.725 7.363 -0.3256 -1.0806 0.6662 + 2838TIP3 OH231072 2.035 1.630 2.255 0.4215 -0.4013 0.4612 + 2838TIP3 H131073 2.028 1.662 2.345 0.7951 -1.5422 0.9043 + 2838TIP3 H231074 1.951 1.589 2.238 0.9410 -1.7062 0.9096 + 2839TIP3 OH231075 0.100 7.528 1.647 -0.8102 0.4012 -0.0569 + 2839TIP3 H131076 0.086 7.563 1.735 -0.9558 0.9005 -0.2728 + 2839TIP3 H231077 0.181 7.477 1.654 -1.1847 -0.1182 0.5185 + 2840TIP3 OH231078 5.980 0.381 9.157 -0.2793 0.6363 0.1796 + 2840TIP3 H131079 5.950 0.331 9.233 3.4435 -0.4876 1.1317 + 2840TIP3 H231080 5.990 0.471 9.189 -1.0264 0.6914 0.2746 + 2841TIP3 OH231081 3.598 2.746 2.560 -0.5311 0.6497 0.0907 + 2841TIP3 H131082 3.629 2.657 2.574 -2.0493 0.1143 0.2086 + 2841TIP3 H231083 3.645 2.798 2.625 -1.6626 -0.5391 1.9477 + 2842TIP3 OH231084 0.787 0.565 9.521 0.3893 -0.1961 -0.1969 + 2842TIP3 H131085 0.780 0.475 9.490 0.8186 0.0870 -1.1647 + 2842TIP3 H231086 0.855 0.604 9.466 0.0051 0.8019 0.0117 + 2843TIP3 OH231087 7.079 0.885 3.029 -1.0082 0.0350 -0.7297 + 2843TIP3 H131088 7.114 0.839 2.953 -2.7631 -0.7682 -1.1018 + 2843TIP3 H231089 7.025 0.820 3.074 0.5777 0.2391 1.6850 + 2844TIP3 OH231090 2.022 7.183 1.391 0.0858 0.1006 0.0763 + 2844TIP3 H131091 1.979 7.168 1.475 1.5939 -0.3170 0.8164 + 2844TIP3 H231092 2.116 7.176 1.410 0.4679 -2.1319 -1.9853 + 2845TIP3 OH231093 1.080 0.447 7.417 0.0097 -0.1021 0.5796 + 2845TIP3 H131094 1.070 0.530 7.371 1.8567 -0.4434 -0.5319 + 2845TIP3 H231095 1.173 0.426 7.409 -0.1233 -1.5133 2.1943 + 2846TIP3 OH231096 5.063 4.053 10.019 -0.8596 -0.2775 0.2235 + 2846TIP3 H131097 5.076 3.981 9.958 0.4327 -0.9746 1.2809 + 2846TIP3 H231098 5.123 4.035 10.092 -0.9060 1.5671 0.7765 + 2847TIP3 OH231099 5.215 6.573 2.650 -0.6242 -0.0559 0.6635 + 2847TIP3 H131100 5.255 6.604 2.731 1.5070 1.0069 -0.6914 + 2847TIP3 H231101 5.286 6.528 2.604 -0.8390 2.0838 -1.9777 + 2848TIP3 OH231102 6.480 2.921 1.879 -0.2916 -0.1499 -0.0523 + 2848TIP3 H131103 6.562 2.960 1.909 -1.0222 0.9986 0.5177 + 2848TIP3 H231104 6.492 2.908 1.785 0.1685 0.9603 -0.1545 + 2849TIP3 OH231105 3.610 0.356 7.733 0.5811 0.5854 0.1957 + 2849TIP3 H131106 3.627 0.331 7.642 -1.0058 1.5336 -0.3902 + 2849TIP3 H231107 3.596 0.451 7.730 -0.5436 0.4813 1.2542 + 2850TIP3 OH231108 6.204 3.264 0.494 -0.8491 0.0782 0.0397 + 2850TIP3 H131109 6.248 3.267 0.409 0.8543 -0.0048 0.8667 + 2850TIP3 H231110 6.165 3.177 0.497 -1.1175 0.1607 -0.7384 + 2851TIP3 OH231111 2.938 1.349 0.109 -0.3206 -0.1860 -0.2516 + 2851TIP3 H131112 2.884 1.429 0.113 -3.0261 -1.8690 -0.2322 + 2851TIP3 H231113 2.928 1.309 0.195 2.4880 0.2310 0.3695 + 2852TIP3 OH231114 5.189 3.171 1.886 -0.2422 0.3592 0.3114 + 2852TIP3 H131115 5.148 3.188 1.971 -0.1431 -0.0737 0.4492 + 2852TIP3 H231116 5.226 3.083 1.894 1.2459 0.9526 0.4094 + 2853TIP3 OH231117 4.531 2.611 1.555 0.1636 -0.3845 -0.6921 + 2853TIP3 H131118 4.614 2.608 1.507 1.1966 -0.7351 1.0480 + 2853TIP3 H231119 4.543 2.680 1.620 -1.0694 -0.1587 -0.6820 + 2854TIP3 OH231120 6.189 7.217 8.084 0.6685 0.5401 0.1135 + 2854TIP3 H131121 6.256 7.258 8.030 0.7671 0.7755 0.4130 + 2854TIP3 H231122 6.166 7.137 8.037 0.3762 1.0069 -0.5416 + 2855TIP3 OH231123 2.274 0.465 7.190 -0.5278 0.0111 -0.3313 + 2855TIP3 H131124 2.208 0.399 7.165 -0.8442 -0.1534 0.8846 + 2855TIP3 H231125 2.254 0.540 7.135 -0.4469 -0.7422 -1.4241 + 2856TIP3 OH231126 6.677 2.677 3.044 0.6124 0.5226 0.0677 + 2856TIP3 H131127 6.756 2.625 3.028 1.1577 1.3378 0.0032 + 2856TIP3 H231128 6.608 2.633 2.995 0.5693 -1.3090 1.6399 + 2857TIP3 OH231129 6.433 5.110 2.032 0.5554 0.2533 0.5737 + 2857TIP3 H131130 6.469 5.066 1.955 0.7603 1.2583 0.0892 + 2857TIP3 H231131 6.510 5.140 2.080 0.4048 0.5937 0.6013 + 2858TIP3 OH231132 2.107 6.527 2.397 -0.1957 0.4639 -0.0292 + 2858TIP3 H131133 2.089 6.442 2.437 0.8181 0.3662 0.2317 + 2858TIP3 H231134 2.129 6.584 2.470 0.9816 0.4635 -0.3644 + 2859TIP3 OH231135 1.772 0.204 0.459 0.2058 0.4502 -0.2339 + 2859TIP3 H131136 1.814 0.288 0.439 -0.4710 0.5623 -1.2893 + 2859TIP3 H231137 1.688 0.209 0.413 -1.7002 0.8734 3.0031 + 2860TIP3 OH231138 1.741 1.772 0.362 -0.6565 -0.2519 -0.2848 + 2860TIP3 H131139 1.719 1.851 0.411 0.7946 0.1659 -0.2731 + 2860TIP3 H231140 1.711 1.790 0.273 0.8510 0.8887 -0.6032 + 2861TIP3 OH231141 1.903 1.106 1.918 -0.4746 0.4772 -0.4774 + 2861TIP3 H131142 1.826 1.100 1.862 0.2406 -0.0899 -1.4495 + 2861TIP3 H231143 1.966 1.046 1.878 0.5644 1.1242 0.1332 + 2862TIP3 OH231144 0.578 3.357 0.865 0.6836 0.3509 -0.3979 + 2862TIP3 H131145 0.547 3.443 0.838 1.1954 0.6985 0.0871 + 2862TIP3 H231146 0.594 3.311 0.783 0.9617 0.9291 -0.6798 + 2863TIP3 OH231147 4.208 4.645 1.765 -0.2865 -0.2216 0.0999 + 2863TIP3 H131148 4.134 4.706 1.766 -1.2504 -1.3218 1.8439 + 2863TIP3 H231149 4.285 4.701 1.756 -1.1933 1.1924 0.7363 + 2864TIP3 OH231150 6.787 0.670 9.573 0.2671 0.0633 -0.4287 + 2864TIP3 H131151 6.878 0.680 9.602 0.0361 -1.1193 0.8387 + 2864TIP3 H231152 6.794 0.640 9.483 1.2659 -2.4552 0.4037 + 2865TIP3 OH231153 0.810 2.049 1.991 -0.2429 -0.5681 0.8493 + 2865TIP3 H131154 0.769 1.972 1.952 1.8052 -0.8205 -0.9899 + 2865TIP3 H231155 0.762 2.063 2.072 -4.3577 -0.4067 -1.3571 + 2866TIP3 OH231156 4.945 4.337 1.740 -0.2467 -0.8839 0.6206 + 2866TIP3 H131157 4.911 4.390 1.668 -0.2982 0.3724 1.5396 + 2866TIP3 H231158 5.010 4.280 1.699 -1.2022 -1.1293 -0.6283 + 2867TIP3 OH231159 0.750 4.804 1.967 -0.1524 -0.0343 0.1614 + 2867TIP3 H131160 0.735 4.897 1.948 -2.6391 0.2737 2.9388 + 2867TIP3 H231161 0.831 4.804 2.019 -0.1410 0.5865 0.1546 + 2868TIP3 OH231162 4.131 0.011 1.131 0.0637 -0.4974 0.3538 + 2868TIP3 H131163 4.191 0.083 1.112 0.1502 0.0624 2.5416 + 2868TIP3 H231164 4.184 -0.068 1.122 0.0078 -0.3560 -1.8882 + 2869TIP3 OH231165 2.876 0.518 2.565 -0.4434 -0.1424 0.0445 + 2869TIP3 H131166 2.794 0.473 2.587 -0.0601 -0.9609 -0.1741 + 2869TIP3 H231167 2.874 0.597 2.619 -0.5477 -1.0299 1.4108 + 2870TIP3 OH231168 7.283 4.622 2.595 -0.8080 0.0459 -0.1023 + 2870TIP3 H131169 7.319 4.608 2.507 0.7495 0.5442 0.4223 + 2870TIP3 H231170 7.290 4.536 2.637 -0.6762 0.0273 -0.1609 + 2871TIP3 OH231171 4.331 2.829 1.602 -0.2029 -0.4163 0.1574 + 2871TIP3 H131172 4.306 2.745 1.642 -1.1066 0.0287 0.5444 + 2871TIP3 H231173 4.267 2.892 1.636 0.8522 0.5633 0.3910 + 2872TIP3 OH231174 4.438 6.840 8.622 -0.0408 -0.1645 0.4129 + 2872TIP3 H131175 4.522 6.882 8.603 -0.0655 -0.6680 -0.9221 + 2872TIP3 H231176 4.448 6.751 8.587 -0.5992 -0.7117 1.6200 + 2873TIP3 OH231177 4.238 3.764 2.024 0.3379 0.0690 -0.0027 + 2873TIP3 H131178 4.245 3.763 2.119 1.2777 1.7204 -0.0147 + 2873TIP3 H231179 4.273 3.679 1.997 0.9605 -0.0415 1.0769 + 2874TIP3 OH231180 7.249 1.984 2.894 0.0367 0.1259 -0.1436 + 2874TIP3 H131181 7.334 2.018 2.922 -0.8228 1.7061 0.7096 + 2874TIP3 H231182 7.185 2.044 2.934 -1.4967 -1.2778 -0.3861 + 2875TIP3 OH231183 7.210 1.459 7.064 -0.2128 0.2081 0.3653 + 2875TIP3 H131184 7.142 1.516 7.027 -0.0123 1.3000 1.6055 + 2875TIP3 H231185 7.235 1.502 7.145 1.9906 -0.1454 -0.0645 + 2876TIP3 OH231186 4.433 2.868 1.928 0.5432 0.2823 0.0295 + 2876TIP3 H131187 4.367 2.803 1.903 -0.6711 1.6290 -0.4481 + 2876TIP3 H231188 4.495 2.868 1.855 0.4126 -0.1556 -0.0871 + 2877TIP3 OH231189 3.814 2.293 7.168 0.1410 -0.3184 -0.5938 + 2877TIP3 H131190 3.786 2.292 7.076 -0.2119 -2.3442 -0.5183 + 2877TIP3 H231191 3.752 2.234 7.212 0.1453 0.8138 1.0170 + 2878TIP3 OH231192 4.244 5.014 7.569 0.1656 -0.3218 0.1055 + 2878TIP3 H131193 4.195 5.084 7.612 0.8566 0.5165 -0.4338 + 2878TIP3 H231194 4.183 4.979 7.504 0.1682 0.5325 -0.3757 + 2879TIP3 OH231195 3.276 3.175 0.725 -0.4270 -0.2296 0.1464 + 2879TIP3 H131196 3.257 3.109 0.792 -2.1729 -0.1266 -0.1844 + 2879TIP3 H231197 3.326 3.129 0.658 -0.5713 -0.9035 0.4961 + 2880TIP3 OH231198 5.531 6.153 3.219 -0.3810 0.1133 -0.1785 + 2880TIP3 H131199 5.511 6.186 3.307 -0.2686 2.8569 -1.0696 + 2880TIP3 H231200 5.462 6.088 3.202 -2.2725 1.7228 0.8323 + 2881TIP3 OH231201 7.091 0.676 1.862 0.0219 -0.2417 0.7374 + 2881TIP3 H131202 7.135 0.679 1.947 0.7332 1.7402 0.3629 + 2881TIP3 H231203 7.063 0.767 1.847 -1.3442 -0.8291 -0.5225 + 2882TIP3 OH231204 6.185 4.118 2.443 -0.1496 -0.2380 -0.2736 + 2882TIP3 H131205 6.184 4.098 2.350 -1.7167 -0.5396 -0.2225 + 2882TIP3 H231206 6.278 4.123 2.466 0.2567 -0.3013 -1.8072 + 2883TIP3 OH231207 1.418 2.630 9.799 -0.1152 0.0400 -0.0099 + 2883TIP3 H131208 1.480 2.631 9.725 0.7847 2.8045 0.6569 + 2883TIP3 H231209 1.345 2.684 9.769 -1.2454 -1.3993 0.0391 + 2884TIP3 OH231210 3.147 5.643 9.094 0.0207 0.7506 -0.2215 + 2884TIP3 H131211 3.186 5.562 9.126 -1.0316 0.5171 0.5346 + 2884TIP3 H231212 3.063 5.649 9.140 -0.7756 1.2876 -1.7013 + 2885TIP3 OH231213 5.848 4.878 6.893 -0.6064 0.4180 -0.0005 + 2885TIP3 H131214 5.907 4.889 6.819 -0.3992 -0.7136 -0.0165 + 2885TIP3 H231215 5.834 4.784 6.900 -0.4407 0.4824 1.5380 + 2886TIP3 OH231216 0.426 5.586 9.184 0.4745 -0.3676 0.2946 + 2886TIP3 H131217 0.506 5.586 9.237 0.5400 1.0368 0.2307 + 2886TIP3 H231218 0.357 5.610 9.245 0.5035 0.9486 -0.1434 + 2887TIP3 OH231219 1.488 7.283 9.266 -0.4625 0.4915 -0.1320 + 2887TIP3 H131220 1.569 7.245 9.233 -0.3287 -0.8024 1.5520 + 2887TIP3 H231221 1.423 7.212 9.259 -0.5888 0.3815 1.6380 + 2888TIP3 OH231222 3.878 3.055 10.059 -0.5801 -0.0671 -0.1501 + 2888TIP3 H131223 3.902 2.996 10.131 1.0435 -0.1265 -0.7028 + 2888TIP3 H231224 3.901 3.142 10.091 2.1233 -0.2815 -1.3146 + 2889TIP3 OH231225 6.609 3.080 8.973 0.0501 0.0850 0.3004 + 2889TIP3 H131226 6.520 3.057 9.000 -0.0173 0.5204 0.4595 + 2889TIP3 H231227 6.605 3.174 8.956 0.4889 0.1123 0.3366 + 2890TIP3 OH231228 4.500 4.396 0.704 -0.1011 -0.4531 -0.2066 + 2890TIP3 H131229 4.512 4.418 0.612 -0.3861 -0.2625 -0.1975 + 2890TIP3 H231230 4.461 4.474 0.743 -0.3719 -0.6842 -0.0076 + 2891TIP3 OH231231 2.462 2.253 1.536 0.8317 -0.4140 0.3869 + 2891TIP3 H131232 2.487 2.204 1.615 0.2046 -0.8239 0.3344 + 2891TIP3 H231233 2.383 2.210 1.505 2.0128 -1.3370 -1.4617 + 2892TIP3 OH231234 6.361 1.845 7.297 -0.1187 0.0718 -0.3107 + 2892TIP3 H131235 6.295 1.843 7.366 -0.2788 -0.0619 -0.4663 + 2892TIP3 H231236 6.340 1.924 7.246 -1.1307 -0.8023 -1.3011 + 2893TIP3 OH231237 0.360 6.665 2.745 0.3192 -0.1019 0.1921 + 2893TIP3 H131238 0.359 6.592 2.807 0.0213 -0.6841 -0.4897 + 2893TIP3 H231239 0.387 6.627 2.662 -0.4496 0.4281 -0.3259 + 2894TIP3 OH231240 4.129 3.636 1.496 0.3317 0.3271 0.5249 + 2894TIP3 H131241 4.102 3.569 1.559 -1.4049 0.7519 0.2854 + 2894TIP3 H231242 4.161 3.708 1.551 2.1198 -0.6004 0.7853 + 2895TIP3 OH231243 4.087 1.277 2.493 -0.2507 -0.1648 0.4502 + 2895TIP3 H131244 4.048 1.229 2.565 -0.8377 1.6914 1.4410 + 2895TIP3 H231245 4.181 1.265 2.504 -0.3289 0.1271 1.5838 + 2896TIP3 OH231246 4.548 3.349 0.490 -0.0477 -0.4338 0.3837 + 2896TIP3 H131247 4.642 3.353 0.471 -0.2197 -0.2047 -0.4527 + 2896TIP3 H231248 4.536 3.262 0.528 0.3942 -0.7368 -0.1472 + 2897TIP3 OH231249 1.266 2.612 7.240 -0.2945 0.7691 -0.1200 + 2897TIP3 H131250 1.308 2.610 7.154 0.4735 1.5036 0.2241 + 2897TIP3 H231251 1.208 2.688 7.237 1.1826 1.9811 0.6402 + 2898TIP3 OH231252 1.796 0.774 9.287 0.0478 0.7346 0.4238 + 2898TIP3 H131253 1.887 0.784 9.315 0.4057 -2.8814 0.9835 + 2898TIP3 H231254 1.798 0.785 9.192 1.6022 -1.6844 0.1052 + 2899TIP3 OH231255 7.170 1.940 9.701 0.1414 0.1376 0.8888 + 2899TIP3 H131256 7.087 1.915 9.659 -0.1056 -0.3790 1.6575 + 2899TIP3 H231257 7.160 2.034 9.719 -0.2382 0.1023 0.8764 + 2900TIP3 OH231258 0.831 4.404 6.624 -0.2080 -0.1823 -0.1885 + 2900TIP3 H131259 0.744 4.443 6.634 0.4598 1.4753 -0.4218 + 2900TIP3 H231260 0.853 4.417 6.532 1.2185 1.6179 0.3382 + 2901TIP3 OH231261 2.403 4.043 8.154 -0.4976 0.2395 -0.4344 + 2901TIP3 H131262 2.342 4.115 8.166 -1.8778 -1.0794 0.8849 + 2901TIP3 H231263 2.487 4.086 8.135 -1.3386 2.1580 -0.0711 + 2902TIP3 OH231264 4.794 6.523 1.396 0.1670 0.7329 0.3881 + 2902TIP3 H131265 4.748 6.600 1.429 -1.0716 0.2601 -0.1622 + 2902TIP3 H231266 4.802 6.539 1.301 -1.2003 -0.3360 0.0680 + 2903TIP3 OH231267 7.400 1.282 0.220 0.1042 0.2510 0.1697 + 2903TIP3 H131268 7.471 1.323 0.269 -0.0118 0.9763 -0.2639 + 2903TIP3 H231269 7.421 1.297 0.128 -0.9414 1.0544 0.0471 + 2904TIP3 OH231270 3.480 4.558 1.634 0.0542 0.2717 -0.5020 + 2904TIP3 H131271 3.460 4.637 1.684 0.1652 -0.3828 0.6064 + 2904TIP3 H231272 3.554 4.519 1.681 0.0349 -0.4544 -1.0745 + 2905TIP3 OH231273 2.882 2.733 0.387 0.9490 -0.2985 0.5143 + 2905TIP3 H131274 2.853 2.742 0.478 4.5082 -1.5993 1.9782 + 2905TIP3 H231275 2.966 2.687 0.393 1.8562 0.4449 -3.4034 + 2906TIP3 OH231276 1.941 3.212 3.275 -0.0716 0.7808 0.2492 + 2906TIP3 H131277 1.869 3.163 3.314 0.4211 -1.4817 -1.5195 + 2906TIP3 H231278 1.901 3.259 3.202 0.1477 -0.2231 -0.5357 + 2907TIP3 OH231279 5.245 3.303 8.848 -0.5629 0.2182 -0.4207 + 2907TIP3 H131280 5.269 3.238 8.781 0.8906 -0.6336 0.8374 + 2907TIP3 H231281 5.327 3.350 8.866 -0.4857 -0.6502 1.8491 + 2908TIP3 OH231282 0.912 3.277 7.933 -0.2504 -0.3622 0.0044 + 2908TIP3 H131283 0.838 3.285 7.993 -0.3668 -0.8177 -0.0779 + 2908TIP3 H231284 0.966 3.207 7.970 0.6675 0.6505 0.6187 + 2909TIP3 OH231285 6.404 4.421 7.562 0.1994 0.5535 0.2048 + 2909TIP3 H131286 6.428 4.413 7.654 0.8726 0.7048 0.0464 + 2909TIP3 H231287 6.458 4.493 7.530 -0.4232 0.8555 -0.1790 + 2910TIP3 OH231288 3.790 5.001 7.289 0.9921 0.2322 -0.2670 + 2910TIP3 H131289 3.705 4.988 7.330 0.6293 0.5705 -0.8975 + 2910TIP3 H231290 3.771 5.051 7.210 1.6098 -0.9467 -1.1869 + 2911TIP3 OH231291 4.392 0.572 2.224 0.1046 -0.2463 0.4914 + 2911TIP3 H131292 4.422 0.514 2.154 -1.0328 -2.3888 1.6710 + 2911TIP3 H231293 4.429 0.534 2.304 0.6818 1.6582 1.1998 + 2912TIP3 OH231294 5.725 5.132 2.925 -0.2015 -0.3059 0.1244 + 2912TIP3 H131295 5.758 5.210 2.971 0.9948 -0.6918 -0.0365 + 2912TIP3 H231296 5.673 5.086 2.991 0.5362 -0.2607 0.7626 + 2913TIP3 OH231297 4.696 6.910 8.596 -0.3816 0.0913 -0.3577 + 2913TIP3 H131298 4.696 6.901 8.691 -2.7027 0.5354 -0.2665 + 2913TIP3 H231299 4.722 7.000 8.579 3.0977 -0.7733 -0.3709 + 2914TIP3 OH231300 1.066 4.331 1.557 0.6037 -0.2992 -0.2341 + 2914TIP3 H131301 1.014 4.252 1.567 2.1486 -1.4519 -0.8379 + 2914TIP3 H231302 1.005 4.396 1.521 -1.1726 -0.5697 2.0362 + 2915TIP3 OH231303 2.392 7.372 2.751 -0.1704 -0.3858 -0.1660 + 2915TIP3 H131304 2.324 7.413 2.804 1.3403 0.9546 0.8071 + 2915TIP3 H231305 2.391 7.280 2.778 -1.3284 -0.3070 0.1056 + 2916TIP3 OH231306 6.678 4.446 8.603 0.0074 -0.1351 0.1588 + 2916TIP3 H131307 6.613 4.409 8.662 -1.0735 2.2273 0.5681 + 2916TIP3 H231308 6.667 4.399 8.520 -0.3999 -1.5337 0.9862 + 2917TIP3 OH231309 0.725 1.998 0.698 -0.4213 0.1337 -0.0789 + 2917TIP3 H131310 0.645 1.950 0.677 0.2659 -1.3047 0.4580 + 2917TIP3 H231311 0.768 1.945 0.765 0.9548 0.9046 -0.3110 + 2918TIP3 OH231312 5.836 0.503 9.538 -0.2182 0.1413 0.3975 + 2918TIP3 H131313 5.778 0.578 9.526 0.2494 0.2961 -1.1400 + 2918TIP3 H231314 5.830 0.482 9.631 -1.7804 0.9231 0.5022 + 2919TIP3 OH231315 1.279 6.563 6.992 0.3310 0.1669 0.7177 + 2919TIP3 H131316 1.206 6.598 6.940 0.1391 1.0368 1.5536 + 2919TIP3 H231317 1.357 6.599 6.951 0.1906 0.6692 0.8769 + 2920TIP3 OH231318 0.436 3.391 1.115 -0.3471 0.1382 -0.1447 + 2920TIP3 H131319 0.498 3.378 1.043 -1.4458 -1.2118 -0.9068 + 2920TIP3 H231320 0.457 3.478 1.150 1.8771 -0.2309 -0.4335 + 2921TIP3 OH231321 2.772 7.487 7.136 -0.4290 -0.2181 -0.3367 + 2921TIP3 H131322 2.779 7.431 7.213 0.8840 1.4564 0.8393 + 2921TIP3 H231323 2.842 7.457 7.077 0.3255 0.1998 0.3263 + 2922TIP3 OH231324 2.092 3.285 0.021 0.2064 0.4118 0.2034 + 2922TIP3 H131325 2.118 3.211 0.076 -0.0435 -0.9044 -1.3614 + 2922TIP3 H231326 2.045 3.344 0.080 2.0970 0.2994 1.9152 + 2923TIP3 OH231327 3.169 5.219 8.240 -0.1111 0.3349 0.2359 + 2923TIP3 H131328 3.210 5.186 8.160 -0.0225 0.3749 0.2648 + 2923TIP3 H231329 3.081 5.243 8.213 0.0575 0.7559 0.0565 + 2924TIP3 OH231330 5.919 0.070 2.339 -0.0094 0.3794 -0.2501 + 2924TIP3 H131331 5.976 0.104 2.270 -1.4509 0.4318 -1.4775 + 2924TIP3 H231332 5.831 0.075 2.302 -0.5036 -3.3148 0.0639 + 2925TIP3 OH231333 1.026 7.468 0.406 0.2608 -0.1628 -0.5451 + 2925TIP3 H131334 1.116 7.491 0.430 0.6055 0.2306 -2.1084 + 2925TIP3 H231335 0.977 7.475 0.488 1.3033 1.4384 -0.0078 + 2926TIP3 OH231336 2.112 7.018 2.641 -0.0956 -0.3434 0.2098 + 2926TIP3 H131337 2.190 7.061 2.608 0.0325 0.9085 1.9898 + 2926TIP3 H231338 2.042 7.081 2.626 0.0752 0.5684 2.7493 + 2927TIP3 OH231339 0.306 7.256 6.827 -0.1468 0.2892 0.0556 + 2927TIP3 H131340 0.386 7.214 6.795 -1.8303 -3.2437 -0.0159 + 2927TIP3 H231341 0.335 7.342 6.857 3.0693 0.5016 -2.9203 + 2928TIP3 OH231342 2.080 4.778 0.700 0.3834 -0.2883 0.8247 + 2928TIP3 H131343 2.067 4.841 0.629 0.2943 -1.1529 0.0583 + 2928TIP3 H231344 2.024 4.810 0.771 -0.6485 -0.2017 -0.0119 + 2929TIP3 OH231345 2.352 4.686 1.411 -0.3267 0.5932 -0.3688 + 2929TIP3 H131346 2.305 4.611 1.374 -0.1562 -0.2605 1.0520 + 2929TIP3 H231347 2.361 4.747 1.338 -2.1705 0.0687 -1.0902 + 2930TIP3 OH231348 3.958 0.403 9.729 -0.4026 0.6842 0.1654 + 2930TIP3 H131349 3.972 0.337 9.796 1.4987 -0.8439 -1.6117 + 2930TIP3 H231350 4.045 0.434 9.706 -0.6967 -0.4324 -3.0365 + 2931TIP3 OH231351 7.527 3.748 0.263 0.3253 -1.0122 -0.0111 + 2931TIP3 H131352 7.475 3.823 0.234 0.8155 -0.0735 1.4097 + 2931TIP3 H231353 7.466 3.697 0.316 0.8228 0.2373 1.8933 + 2932TIP3 OH231354 0.316 5.718 7.424 0.0476 0.0181 -0.1349 + 2932TIP3 H131355 0.244 5.655 7.429 0.4007 -0.3023 1.0369 + 2932TIP3 H231356 0.274 5.799 7.393 -0.5953 -0.4909 -0.6230 + 2933TIP3 OH231357 0.825 1.885 0.917 0.1766 -0.6483 0.3956 + 2933TIP3 H131358 0.855 1.825 0.986 0.2790 -0.1252 0.8092 + 2933TIP3 H231359 0.778 1.954 0.964 -0.2733 -0.6061 -0.1151 + 2934TIP3 OH231360 7.113 2.999 0.633 0.1143 -0.8035 -0.0442 + 2934TIP3 H131361 7.048 3.030 0.696 1.4700 -0.5865 1.3089 + 2934TIP3 H231362 7.062 2.967 0.559 -1.4948 2.4776 -0.5512 + 2935TIP3 OH231363 4.911 4.716 7.458 -0.0074 -0.2057 0.1332 + 2935TIP3 H131364 4.828 4.683 7.492 0.1995 -1.1031 -0.2143 + 2935TIP3 H231365 4.887 4.794 7.409 -0.7435 -0.8277 -0.5323 + 2936TIP3 OH231366 5.683 3.908 9.008 0.1861 -0.0822 0.1481 + 2936TIP3 H131367 5.767 3.899 8.963 -0.3179 -1.1901 -0.6185 + 2936TIP3 H231368 5.704 3.955 9.089 1.1540 1.7641 -1.1084 + 2937TIP3 OH231369 0.557 5.001 2.641 0.1271 -0.0940 0.0398 + 2937TIP3 H131370 0.622 4.950 2.592 -0.2759 -0.6619 0.0829 + 2937TIP3 H231371 0.607 5.072 2.682 0.8990 -1.1201 0.9221 + 2938TIP3 OH231372 4.029 3.233 1.266 0.3479 0.2609 -0.4244 + 2938TIP3 H131373 4.003 3.249 1.357 -1.2278 0.4451 -0.8777 + 2938TIP3 H231374 4.105 3.290 1.252 -2.3098 4.1128 -0.6318 + 2939TIP3 OH231375 4.090 4.259 2.336 -0.3704 -0.2415 0.4539 + 2939TIP3 H131376 4.185 4.250 2.329 -0.1778 1.7139 -0.1823 + 2939TIP3 H231377 4.072 4.246 2.429 0.7462 0.8219 0.8541 + 2940TIP3 OH231378 7.158 5.522 3.139 0.0723 0.5556 0.3830 + 2940TIP3 H131379 7.084 5.553 3.087 0.4881 1.1628 0.1435 + 2940TIP3 H231380 7.118 5.486 3.218 -0.4682 1.0667 0.3488 + 2941TIP3 OH231381 7.427 1.917 6.336 0.3692 0.0559 0.1892 + 2941TIP3 H131382 7.510 1.945 6.375 -0.0817 0.1211 1.1222 + 2941TIP3 H231383 7.361 1.974 6.376 -0.2251 -0.5484 0.0857 + 2942TIP3 OH231384 6.320 3.483 10.089 0.8090 -0.6969 0.4652 + 2942TIP3 H131385 6.384 3.553 10.086 -1.2286 1.3242 1.5039 + 2942TIP3 H231386 6.269 3.499 10.168 -0.8047 -2.3619 -0.1448 + 2943TIP3 OH231387 5.567 4.860 8.012 0.2068 -0.3704 0.3733 + 2943TIP3 H131388 5.627 4.886 8.081 0.9022 -2.9836 0.8723 + 2943TIP3 H231389 5.620 4.858 7.933 -0.3804 1.7692 -0.1200 + 2944TIP3 OH231390 5.276 2.566 8.952 0.0148 -1.0333 -0.1702 + 2944TIP3 H131391 5.216 2.560 8.879 0.9619 1.8559 -1.3209 + 2944TIP3 H231392 5.347 2.506 8.929 -0.1307 -0.8339 -1.1981 + 2945TIP3 OH231393 4.198 5.316 9.876 0.2228 0.1446 -0.2247 + 2945TIP3 H131394 4.204 5.287 9.968 -0.2058 1.0190 0.0870 + 2945TIP3 H231395 4.104 5.333 9.863 0.2554 -0.1615 -0.8890 + 2946TIP3 OH231396 3.479 4.262 7.542 0.4083 -0.5809 -0.2251 + 2946TIP3 H131397 3.511 4.247 7.631 -0.6278 -1.5889 0.0068 + 2946TIP3 H231398 3.534 4.332 7.508 1.1436 -0.5150 1.0374 + 2947TIP3 OH231399 5.415 1.346 8.337 -0.8709 -0.0810 -0.2767 + 2947TIP3 H131400 5.345 1.392 8.383 -1.8532 -2.0676 0.2990 + 2947TIP3 H231401 5.449 1.283 8.401 0.1828 -0.4261 -1.1427 + 2948TIP3 OH231402 3.966 7.545 9.343 0.1515 0.4065 -0.2166 + 2948TIP3 H131403 3.957 7.591 9.427 -1.9238 -1.2361 0.5562 + 2948TIP3 H231404 3.903 7.588 9.285 1.3873 1.3595 -0.9065 + 2949TIP3 OH231405 7.429 7.447 7.742 -0.1478 0.0347 -0.2440 + 2949TIP3 H131406 7.463 7.414 7.825 2.6457 1.7667 -0.5714 + 2949TIP3 H231407 7.363 7.512 7.767 -0.5912 -0.7090 0.5473 + 2950TIP3 OH231408 4.279 2.848 0.479 -0.1592 -0.1516 0.1274 + 2950TIP3 H131409 4.364 2.828 0.518 0.7845 0.5216 -1.4927 + 2950TIP3 H231410 4.216 2.811 0.540 1.3324 -3.1329 0.0540 + 2951TIP3 OH231411 0.931 0.574 2.212 -0.1275 0.1904 -1.0431 + 2951TIP3 H131412 0.993 0.501 2.217 -0.5994 -0.3183 -2.2194 + 2951TIP3 H231413 0.926 0.608 2.301 0.9496 -0.5038 -0.6983 + 2952TIP3 OH231414 1.350 4.974 0.734 0.0348 -0.6443 -0.7396 + 2952TIP3 H131415 1.270 5.012 0.771 1.6430 1.1081 1.1602 + 2952TIP3 H231416 1.367 4.897 0.788 1.0074 0.4825 0.6227 + 2953TIP3 OH231417 6.912 5.617 8.316 -0.5082 -0.7338 0.2008 + 2953TIP3 H131418 7.007 5.614 8.301 -0.3518 -0.0209 0.9654 + 2953TIP3 H231419 6.892 5.538 8.365 -0.6324 -1.8459 -1.5476 + 2954TIP3 OH231420 4.017 5.373 2.159 -0.0995 0.1818 -0.2670 + 2954TIP3 H131421 3.956 5.303 2.134 -0.8119 -0.4589 2.8085 + 2954TIP3 H231422 4.086 5.328 2.207 0.2936 1.4265 0.3567 + 2955TIP3 OH231423 0.645 0.084 8.756 0.6249 -0.3992 0.6477 + 2955TIP3 H131424 0.557 0.069 8.724 0.6811 0.7748 -0.1337 + 2955TIP3 H231425 0.658 0.019 8.825 0.1522 -2.3878 -1.0501 + 2956TIP3 OH231426 4.056 5.232 0.230 0.5553 -0.0819 -0.1353 + 2956TIP3 H131427 4.033 5.256 0.320 0.2453 1.0809 -0.5036 + 2956TIP3 H231428 4.029 5.140 0.222 0.4290 -0.1450 0.8986 + 2957TIP3 OH231429 7.400 3.823 10.019 -0.1059 -0.2252 -0.8977 + 2957TIP3 H131430 7.493 3.800 10.014 -0.1174 -1.0605 1.3816 + 2957TIP3 H231431 7.358 3.747 10.058 -1.3936 0.8943 0.0217 + 2958TIP3 OH231432 1.339 1.836 2.953 0.6438 0.3876 -0.3242 + 2958TIP3 H131433 1.312 1.883 2.874 0.6191 0.5696 -0.2076 + 2958TIP3 H231434 1.311 1.746 2.938 1.0987 0.3148 -0.7443 + 2959TIP3 OH231435 5.859 2.539 2.343 -0.1548 0.4255 -0.1939 + 2959TIP3 H131436 5.887 2.558 2.253 -0.3709 1.0748 -0.1361 + 2959TIP3 H231437 5.916 2.468 2.372 0.2335 0.5294 -0.6836 + 2960TIP3 OH231438 7.536 5.671 0.155 0.1346 0.7432 0.4416 + 2960TIP3 H131439 7.528 5.711 0.068 1.5759 -0.1822 -0.1527 + 2960TIP3 H231440 7.538 5.577 0.138 -2.1306 0.4058 1.7230 + 2961TIP3 OH231441 5.429 2.673 7.011 0.2090 0.1247 -0.2811 + 2961TIP3 H131442 5.349 2.628 7.035 0.3239 0.0253 -0.0800 + 2961TIP3 H231443 5.411 2.766 7.026 -0.1225 0.1718 -0.9676 + 2962TIP3 OH231444 6.212 3.499 0.236 0.0939 -0.0219 0.0339 + 2962TIP3 H131445 6.119 3.519 0.245 0.0645 -0.2383 0.2247 + 2962TIP3 H231446 6.256 3.580 0.261 -0.0471 0.1797 -0.3560 + 2963TIP3 OH231447 2.563 1.109 7.085 0.7080 -0.3717 -0.8569 + 2963TIP3 H131448 2.478 1.089 7.124 0.2877 2.0306 -0.4121 + 2963TIP3 H231449 2.614 1.029 7.099 -0.3242 -0.6533 2.1719 + 2964TIP3 OH231450 2.560 6.140 9.480 1.0310 0.0618 0.3108 + 2964TIP3 H131451 2.626 6.179 9.422 1.0794 -3.1258 -2.0345 + 2964TIP3 H231452 2.603 6.062 9.515 -1.1326 -1.5691 -0.5201 + 2965TIP3 OH231453 2.033 2.685 6.851 -0.1323 0.2251 0.5456 + 2965TIP3 H131454 1.980 2.726 6.782 -0.6286 -2.3996 -0.7474 + 2965TIP3 H231455 2.108 2.647 6.805 -0.7344 -2.0230 1.2753 + 2966TIP3 OH231456 6.239 0.804 8.861 0.4424 -0.5786 -0.8446 + 2966TIP3 H131457 6.233 0.750 8.781 -0.0981 0.7000 -1.6988 + 2966TIP3 H231458 6.178 0.763 8.922 0.8945 -1.6067 -1.0593 + 2967TIP3 OH231459 6.613 4.157 0.945 -0.5115 -0.0878 0.0278 + 2967TIP3 H131460 6.617 4.209 1.025 -1.1172 -2.9857 2.1066 + 2967TIP3 H231461 6.678 4.196 0.887 -0.0055 2.0972 1.9403 + 2968TIP3 OH231462 6.616 5.576 3.295 -0.2499 0.0727 -0.2400 + 2968TIP3 H131463 6.541 5.633 3.311 -0.3636 0.2774 -1.4443 + 2968TIP3 H231464 6.687 5.635 3.272 0.1736 -0.1542 0.4339 + 2969TIP3 OH231465 5.830 1.708 8.662 -0.2017 -0.1687 -0.0977 + 2969TIP3 H131466 5.898 1.671 8.605 -0.7542 -0.6309 -0.4694 + 2969TIP3 H231467 5.851 1.801 8.667 0.6145 -0.3518 0.0150 + 2970TIP3 OH231468 7.492 4.157 2.057 -0.0843 -0.2868 0.6098 + 2970TIP3 H131469 7.398 4.175 2.055 -0.1256 -0.3524 1.5251 + 2970TIP3 H231470 7.498 4.066 2.086 0.2447 -0.6057 -0.3826 + 2971TIP3 OH231471 1.519 0.531 0.067 -0.5584 0.3582 -0.2456 + 2971TIP3 H131472 1.455 0.481 0.118 -1.2856 1.9268 0.4376 + 2971TIP3 H231473 1.587 0.467 0.044 -1.2655 -0.8436 0.9078 + 2972TIP3 OH231474 3.321 0.726 1.951 0.5614 -0.8122 0.0500 + 2972TIP3 H131475 3.334 0.775 2.032 0.4126 -1.3571 0.4061 + 2972TIP3 H231476 3.367 0.643 1.965 0.6044 -0.8749 -0.4504 + 2973TIP3 OH231477 6.579 2.318 8.919 -0.2769 0.0825 0.4451 + 2973TIP3 H131478 6.674 2.307 8.922 -0.4184 -1.1679 2.8716 + 2973TIP3 H231479 6.546 2.243 8.871 -0.1082 -0.1826 0.7439 + 2974TIP3 OH231480 3.132 4.020 0.285 0.5277 0.1057 0.8165 + 2974TIP3 H131481 3.143 3.933 0.245 2.0910 1.0650 -0.9920 + 2974TIP3 H231482 3.221 4.051 0.299 0.0933 2.5140 -1.1498 + 2975TIP3 OH231483 3.179 0.560 0.434 -0.4265 0.1948 0.0227 + 2975TIP3 H131484 3.273 0.563 0.417 -0.3010 0.5652 0.7309 + 2975TIP3 H231485 3.172 0.562 0.530 -1.1693 0.8896 -0.0320 + 2976TIP3 OH231486 5.983 1.276 9.084 -0.6361 0.6307 -0.0269 + 2976TIP3 H131487 5.942 1.284 9.170 -0.9554 0.6018 -0.1732 + 2976TIP3 H231488 6.077 1.278 9.101 -0.6940 -0.1015 0.3860 + 2977TIP3 OH231489 1.959 5.349 0.787 -0.1850 -0.0641 0.5590 + 2977TIP3 H131490 1.903 5.426 0.792 0.0640 0.1815 -0.2388 + 2977TIP3 H231491 1.929 5.293 0.858 -1.9692 -0.2806 -0.3032 + 2978TIP3 OH231492 6.276 4.065 8.587 1.0911 0.0576 0.4214 + 2978TIP3 H131493 6.289 4.147 8.540 -1.5185 0.8181 0.8659 + 2978TIP3 H231494 6.262 3.999 8.518 0.2966 0.5661 0.0918 + 2979TIP3 OH231495 6.672 2.319 7.971 -0.0297 -0.4596 -0.7229 + 2979TIP3 H131496 6.740 2.329 7.905 0.6385 -2.3938 -0.3772 + 2979TIP3 H231497 6.656 2.225 7.976 -3.0353 -0.0647 -1.0828 + 2980TIP3 OH231498 5.885 4.207 7.495 0.3830 -0.7485 -0.4598 + 2980TIP3 H131499 5.898 4.226 7.402 1.9465 1.4285 0.1111 + 2980TIP3 H231500 5.973 4.192 7.529 -0.0336 -0.4014 0.8510 + 2981TIP3 OH231501 6.851 1.846 2.161 -0.5759 -0.3684 0.3600 + 2981TIP3 H131502 6.914 1.913 2.136 2.0010 -2.9249 -0.6144 + 2981TIP3 H231503 6.865 1.832 2.254 -1.6657 0.9137 0.7356 + 2982TIP3 OH231504 1.884 5.132 8.573 -0.1287 -0.6562 0.0082 + 2982TIP3 H131505 1.928 5.184 8.506 2.2983 0.8039 2.4641 + 2982TIP3 H231506 1.810 5.186 8.601 -1.0542 -1.2018 -1.2899 + 2983TIP3 OH231507 2.871 5.045 2.637 0.0935 0.1453 0.2243 + 2983TIP3 H131508 2.951 4.997 2.615 -0.6225 -1.2253 0.5473 + 2983TIP3 H231509 2.895 5.099 2.712 1.1661 1.0359 -0.7287 + 2984TIP3 OH231510 3.433 4.641 2.276 -0.0966 -0.1746 -0.2395 + 2984TIP3 H131511 3.505 4.626 2.215 -0.0067 2.6259 -0.9648 + 2984TIP3 H231512 3.463 4.714 2.331 -2.4623 1.3597 -0.8450 + 2985TIP3 OH231513 6.579 1.523 7.314 -0.0922 -0.2833 -0.2724 + 2985TIP3 H131514 6.509 1.509 7.250 -0.0484 -2.8577 0.1231 + 2985TIP3 H231515 6.633 1.592 7.275 -0.7038 -0.9436 -2.4696 + 2986TIP3 OH231516 0.675 5.401 6.381 0.1716 0.2821 0.0428 + 2986TIP3 H131517 0.674 5.470 6.315 -0.8875 -1.0613 -1.4401 + 2986TIP3 H231518 0.612 5.430 6.447 -0.0408 0.8653 -0.4130 + 2987TIP3 OH231519 2.237 7.046 9.640 0.2643 -0.1122 0.0955 + 2987TIP3 H131520 2.160 7.076 9.689 0.6783 0.0649 0.6466 + 2987TIP3 H231521 2.309 7.050 9.703 0.7156 -0.3462 -0.3948 + 2988TIP3 OH231522 4.026 4.196 6.482 0.6772 0.1332 0.0379 + 2988TIP3 H131523 4.047 4.102 6.475 0.0174 0.0165 -0.4955 + 2988TIP3 H231524 3.958 4.210 6.415 -2.0343 0.1847 2.6093 + 2989TIP3 OH231525 2.684 1.450 9.705 -0.0152 0.3930 -0.1750 + 2989TIP3 H131526 2.653 1.532 9.743 0.5578 1.1187 -1.2225 + 2989TIP3 H231527 2.657 1.454 9.613 -0.6726 -0.9583 -0.0792 + 2990TIP3 OH231528 5.515 0.244 2.031 0.3908 -0.0678 0.0559 + 2990TIP3 H131529 5.526 0.286 2.117 0.6362 0.1444 -0.0779 + 2990TIP3 H231530 5.582 0.175 2.031 0.1324 -0.3179 0.1892 + 2991TIP3 OH231531 6.916 0.767 6.978 0.0115 -0.2189 -0.0835 + 2991TIP3 H131532 6.842 0.721 7.018 -0.2222 -0.2430 -0.5453 + 2991TIP3 H231533 6.878 0.822 6.910 0.4876 -0.8079 -0.8434 + 2992TIP3 OH231534 4.448 5.431 8.623 -0.4336 -0.0894 -0.0849 + 2992TIP3 H131535 4.541 5.437 8.645 -0.4678 -2.0351 0.8261 + 2992TIP3 H231536 4.407 5.401 8.704 -1.9344 1.1025 -0.3704 + 2993TIP3 OH231537 6.636 3.618 0.954 0.3148 0.0626 -0.2396 + 2993TIP3 H131538 6.721 3.591 0.989 1.4629 4.3784 0.8888 + 2993TIP3 H231539 6.650 3.622 0.859 1.5482 1.0158 -0.0467 + 2994TIP3 OH231540 0.414 2.649 0.933 0.0294 -0.4934 0.2852 + 2994TIP3 H131541 0.497 2.603 0.943 0.8626 0.9573 0.3368 + 2994TIP3 H231542 0.383 2.624 0.846 -0.7106 -2.9166 1.1856 + 2995TIP3 OH231543 5.325 7.049 1.463 -0.3661 0.0863 -0.0882 + 2995TIP3 H131544 5.376 6.985 1.514 0.4329 0.7153 -0.0682 + 2995TIP3 H231545 5.374 7.058 1.381 -2.0441 -1.4957 -1.3582 + 2996TIP3 OH231546 1.273 4.162 2.450 0.1585 0.3029 -0.7703 + 2996TIP3 H131547 1.297 4.227 2.384 0.5780 0.6338 -0.2950 + 2996TIP3 H231548 1.259 4.212 2.530 1.0284 -0.2494 -0.2620 + 2997TIP3 OH231549 1.755 0.917 0.427 -0.0948 0.1990 -0.7168 + 2997TIP3 H131550 1.843 0.882 0.440 -0.4033 -0.4461 -0.3491 + 2997TIP3 H231551 1.737 0.968 0.507 -0.3976 -0.3982 -0.4015 + 2998TIP3 OH231552 7.502 6.428 2.146 0.0300 0.2717 0.6491 + 2998TIP3 H131553 7.438 6.500 2.148 0.3190 0.5205 1.0480 + 2998TIP3 H231554 7.543 6.435 2.059 -2.0485 -1.2875 -0.5557 + 2999TIP3 OH231555 1.004 5.030 0.461 0.1730 0.5483 0.0936 + 2999TIP3 H131556 1.053 5.011 0.381 -0.0476 0.8149 -0.1046 + 2999TIP3 H231557 1.054 5.100 0.503 0.1315 0.6055 0.0473 + 3000TIP3 OH231558 6.505 4.808 0.235 -0.1131 -0.3347 0.4785 + 3000TIP3 H131559 6.585 4.827 0.283 1.7615 -2.9607 -1.3262 + 3000TIP3 H231560 6.481 4.890 0.192 0.8311 0.8157 2.0695 + 3001TIP3 OH231561 2.996 5.013 8.445 -0.3596 0.6712 0.4470 + 3001TIP3 H131562 2.982 5.013 8.351 -0.4791 -1.0268 0.4298 + 3001TIP3 H231563 3.090 5.002 8.456 -0.2475 1.6619 0.5390 + 3002TIP3 OH231564 3.329 5.765 8.047 0.1195 0.1586 -0.2537 + 3002TIP3 H131565 3.382 5.749 7.969 0.0581 -0.4437 -0.1717 + 3002TIP3 H231566 3.289 5.851 8.031 0.4258 0.2229 -0.7005 + 3003TIP3 OH231567 6.015 4.508 1.954 0.2844 -0.4308 0.3288 + 3003TIP3 H131568 5.965 4.513 2.035 -0.2024 -1.5938 0.1223 + 3003TIP3 H231569 6.098 4.553 1.974 0.4763 -1.3214 1.7018 + 3004TIP3 OH231570 0.645 1.369 9.513 -0.2786 -0.4727 -0.2930 + 3004TIP3 H131571 0.562 1.343 9.553 0.2463 -0.4989 0.8172 + 3004TIP3 H231572 0.687 1.424 9.578 2.4951 -3.9022 1.1033 + 3005TIP3 OH231573 2.175 5.349 7.165 -0.0690 -0.3133 0.0447 + 3005TIP3 H131574 2.187 5.288 7.092 1.8602 -0.3344 0.3351 + 3005TIP3 H231575 2.129 5.424 7.126 0.0080 -0.7720 -0.9657 + 3006TIP3 OH231576 5.803 0.464 1.983 0.3160 0.1115 -0.1617 + 3006TIP3 H131577 5.819 0.458 2.077 1.5443 -2.1235 -0.4418 + 3006TIP3 H231578 5.712 0.433 1.973 0.9586 -2.0845 0.1467 + 3007TIP3 OH231579 5.098 7.490 9.425 0.0125 0.4908 -0.5295 + 3007TIP3 H131580 5.088 7.502 9.520 -1.1025 -1.1452 -0.3992 + 3007TIP3 H231581 5.155 7.414 9.416 -0.0187 0.5410 -1.1844 + 3008TIP3 OH231582 1.630 0.002 6.781 0.0009 -0.0813 0.2089 + 3008TIP3 H131583 1.679 -0.054 6.842 -1.3169 -1.3456 0.1460 + 3008TIP3 H231584 1.697 0.035 6.720 0.8440 -1.4433 0.3517 + 3009TIP3 OH231585 1.805 6.172 8.828 -0.4087 -0.1854 0.0706 + 3009TIP3 H131586 1.825 6.081 8.850 -0.9938 -0.2136 0.5166 + 3009TIP3 H231587 1.888 6.209 8.800 -0.2314 -0.9501 -0.4288 + 3010TIP3 OH231588 4.422 2.169 0.318 -0.0254 -0.1938 -0.3604 + 3010TIP3 H131589 4.421 2.112 0.394 -0.8531 -0.6734 -0.7052 + 3010TIP3 H231590 4.512 2.200 0.311 0.1917 -0.6200 0.4508 + 3011TIP3 OH231591 1.613 0.889 9.752 0.0411 0.0422 0.5457 + 3011TIP3 H131592 1.564 0.827 9.805 -0.6167 -2.2436 -2.4671 + 3011TIP3 H231593 1.593 0.865 9.661 0.3747 4.2021 -0.8685 + 3012TIP3 OH231594 1.107 3.042 1.390 -0.4813 -0.7701 0.1596 + 3012TIP3 H131595 1.195 3.004 1.392 -1.1210 -2.3467 0.7726 + 3012TIP3 H231596 1.057 2.983 1.334 -1.2597 -0.1530 0.1905 + 3013TIP3 OH231597 5.920 6.886 0.448 -0.1476 -0.2092 -0.1756 + 3013TIP3 H131598 5.888 6.962 0.400 -0.6968 -0.4206 -0.1507 + 3013TIP3 H231599 5.931 6.819 0.381 1.3132 0.1766 -0.3655 + 3014TIP3 OH231600 1.859 6.746 8.476 -0.4171 -0.3026 0.2703 + 3014TIP3 H131601 1.840 6.704 8.560 -1.0195 0.5459 0.5710 + 3014TIP3 H231602 1.857 6.840 8.494 -0.7264 -0.1017 -0.7200 + 3015TIP3 OH231603 4.902 4.819 0.642 -0.0903 0.3858 -0.5852 + 3015TIP3 H131604 4.826 4.825 0.700 -0.2025 -0.0222 -0.6869 + 3015TIP3 H231605 4.944 4.904 0.649 -0.9536 0.8611 -1.0686 + 3016TIP3 OH231606 0.061 2.843 8.103 0.1788 0.2486 -0.1539 + 3016TIP3 H131607 0.112 2.815 8.027 0.3448 1.0135 -0.3371 + 3016TIP3 H231608 0.037 2.934 8.084 -1.4606 -0.1588 -0.1679 + 3017TIP3 OH231609 2.259 0.053 8.128 -0.3135 -0.1596 -0.4233 + 3017TIP3 H131610 2.213 0.136 8.137 -0.8342 -0.5235 0.3000 + 3017TIP3 H231611 2.351 0.075 8.142 -0.1894 0.6218 -2.1755 + 3018TIP3 OH231612 6.014 0.840 9.670 0.1734 -0.4641 -0.2678 + 3018TIP3 H131613 6.106 0.818 9.654 -0.0361 -0.2893 -1.8896 + 3018TIP3 H231614 5.982 0.769 9.726 1.4749 -0.1186 0.9560 + 3019TIP3 OH231615 4.092 2.334 1.411 -0.4502 -0.3488 -0.2497 + 3019TIP3 H131616 4.025 2.365 1.351 -0.8081 -0.0188 0.3164 + 3019TIP3 H231617 4.158 2.404 1.412 -0.6104 -0.1999 0.0014 + 3020TIP3 OH231618 6.450 2.320 0.750 -0.2931 -0.2587 0.2975 + 3020TIP3 H131619 6.531 2.335 0.702 0.9172 -0.4256 2.1955 + 3020TIP3 H231620 6.436 2.225 0.746 0.1371 -0.3480 0.7352 + 3021TIP3 OH231621 4.956 4.711 8.075 -0.7036 -0.9572 0.2159 + 3021TIP3 H131622 5.034 4.658 8.055 -0.4136 -0.4675 0.0247 + 3021TIP3 H231623 4.896 4.693 8.003 0.6436 1.4144 -1.6739 + 3022TIP3 OH231624 3.100 2.407 8.252 -0.0649 0.1290 0.2971 + 3022TIP3 H131625 3.037 2.370 8.313 0.3887 1.8669 1.9030 + 3022TIP3 H231626 3.129 2.332 8.200 -0.0800 -1.5583 2.5545 + 3023TIP3 OH231627 7.400 6.286 0.330 -0.1741 0.3753 -0.5511 + 3023TIP3 H131628 7.371 6.221 0.394 -0.9763 1.0688 -0.1840 + 3023TIP3 H231629 7.378 6.370 0.370 1.7045 0.9324 -0.5890 + 3024TIP3 OH231630 4.129 5.899 9.497 0.0443 -0.0162 0.5201 + 3024TIP3 H131631 4.073 5.943 9.434 2.5671 0.0371 -1.8613 + 3024TIP3 H231632 4.090 5.812 9.507 0.8652 -0.9900 -3.2329 + 3025TIP3 OH231633 4.548 4.308 1.613 -0.2406 0.1664 -0.1282 + 3025TIP3 H131634 4.614 4.239 1.625 -2.1261 -2.1748 -2.2299 + 3025TIP3 H231635 4.480 4.287 1.678 0.0068 1.1998 0.4787 + 3026TIP3 OH231636 6.413 0.960 0.722 0.1735 -0.2273 0.4170 + 3026TIP3 H131637 6.342 0.982 0.663 0.5330 0.4426 0.2324 + 3026TIP3 H231638 6.374 0.898 0.784 -0.8323 0.8695 0.9082 + 3027TIP3 OH231639 7.518 3.897 2.191 1.2640 -0.3072 0.0647 + 3027TIP3 H131640 7.524 3.813 2.146 2.1846 0.5564 -1.4983 + 3027TIP3 H231641 7.430 3.898 2.228 1.1737 -1.8712 -0.0516 + 3028TIP3 OH231642 3.229 3.559 8.247 0.4744 0.3122 0.3520 + 3028TIP3 H131643 3.220 3.465 8.233 -1.9306 0.7587 -1.8434 + 3028TIP3 H231644 3.239 3.568 8.342 0.1105 -2.0932 0.6847 + 3029TIP3 OH231645 0.535 3.999 8.200 0.0424 0.1151 -0.8007 + 3029TIP3 H131646 0.618 4.045 8.198 0.0002 0.2710 0.3845 + 3029TIP3 H231647 0.505 4.005 8.291 -1.3875 0.2928 -1.2468 + 3030TIP3 OH231648 1.676 4.154 2.269 0.4475 -0.3889 0.7342 + 3030TIP3 H131649 1.746 4.166 2.205 -0.0215 -2.2096 -0.2025 + 3030TIP3 H231650 1.638 4.241 2.281 0.9572 0.0977 -1.0015 + 3031TIP3 OH231651 4.032 6.208 0.957 -0.5247 -0.0909 -0.0081 + 3031TIP3 H131652 4.018 6.119 0.927 1.1088 -0.1587 -0.6918 + 3031TIP3 H231653 3.990 6.212 1.043 -2.3797 -0.8850 -0.8354 + 3032TIP3 OH231654 0.869 4.702 6.958 0.2650 0.3036 -0.1507 + 3032TIP3 H131655 0.801 4.700 6.890 -0.6219 -0.4975 0.7297 + 3032TIP3 H231656 0.944 4.744 6.916 -0.0087 -0.8439 -1.8728 + 3033TIP3 OH231657 1.288 1.057 1.853 -0.8036 0.6803 0.4651 + 3033TIP3 H131658 1.198 1.064 1.883 -1.2066 2.4234 -0.9836 + 3033TIP3 H231659 1.312 1.146 1.828 0.1589 -0.2662 -2.3212 + 3034TIP3 OH231660 7.461 6.559 7.961 -0.6665 0.1644 0.3511 + 3034TIP3 H131661 7.477 6.587 8.051 -2.0812 0.5932 0.4885 + 3034TIP3 H231662 7.531 6.496 7.943 1.0807 1.8681 0.8958 + 3035TIP3 OH231663 4.612 5.218 8.880 0.9976 -0.0293 0.1410 + 3035TIP3 H131664 4.637 5.191 8.791 0.0797 0.7316 -0.3741 + 3035TIP3 H231665 4.522 5.251 8.870 0.0458 -1.9713 1.7731 + 3036TIP3 OH231666 6.476 0.343 7.886 0.4755 -0.0603 0.3899 + 3036TIP3 H131667 6.567 0.314 7.891 0.1142 -1.5702 -0.8855 + 3036TIP3 H231668 6.467 0.380 7.798 -0.7521 -2.4017 -0.5590 + 3037TIP3 OH231669 0.222 2.394 1.194 1.0734 0.4799 -0.6031 + 3037TIP3 H131670 0.148 2.439 1.235 1.3210 -0.9369 1.5768 + 3037TIP3 H231671 0.190 2.366 1.109 -1.2099 -0.7671 0.5887 + 3038TIP3 OH231672 0.070 5.866 3.121 0.0989 0.4124 -0.2805 + 3038TIP3 H131673 0.123 5.930 3.072 -0.5380 0.9389 -0.2952 + 3038TIP3 H231674 0.016 5.920 3.180 -0.6607 -0.0927 -0.5028 + 3039TIP3 OH231675 5.654 4.510 1.353 0.2577 0.1837 -0.1896 + 3039TIP3 H131676 5.605 4.463 1.421 -1.0667 -1.0959 -1.9363 + 3039TIP3 H231677 5.658 4.600 1.385 2.6161 -0.8911 3.1406 + 3040TIP3 OH231678 5.423 4.584 7.516 0.4492 -0.0633 -0.2274 + 3040TIP3 H131679 5.359 4.639 7.470 0.8274 -0.6777 -1.5308 + 3040TIP3 H231680 5.502 4.591 7.463 1.0030 -0.5521 0.5210 + 3041TIP3 OH231681 5.070 3.004 9.683 -0.1209 0.2455 -0.1678 + 3041TIP3 H131682 5.024 3.083 9.712 -1.9728 0.0310 -2.2137 + 3041TIP3 H231683 5.014 2.932 9.710 0.0976 -0.1720 -0.8066 + 3042TIP3 OH231684 3.465 6.029 9.020 0.2034 -0.3094 -0.0674 + 3042TIP3 H131685 3.481 6.010 9.113 -0.6851 1.0106 0.3852 + 3042TIP3 H231686 3.396 5.966 8.996 -0.9510 0.5968 0.7311 + 3043TIP3 OH231687 3.497 6.226 0.675 -0.1161 -0.3456 -0.5088 + 3043TIP3 H131688 3.492 6.154 0.612 2.0391 -0.2816 -0.8334 + 3043TIP3 H231689 3.581 6.213 0.719 -1.6836 -0.5973 2.6952 + 3044TIP3 OH231690 5.503 6.736 9.579 0.1145 0.8626 -0.6763 + 3044TIP3 H131691 5.509 6.794 9.655 0.4384 0.8178 -0.6677 + 3044TIP3 H231692 5.419 6.691 9.591 -0.6725 2.1037 -1.2470 + 3045TIP3 OH231693 1.369 3.223 2.225 0.0532 -0.5299 -0.8401 + 3045TIP3 H131694 1.293 3.196 2.174 0.0276 0.2787 -1.2303 + 3045TIP3 H231695 1.333 3.283 2.291 0.2559 -0.6901 -0.5803 + 3046TIP3 OH231696 5.167 5.697 1.798 -0.4267 0.2781 0.3025 + 3046TIP3 H131697 5.108 5.759 1.842 0.4631 0.5100 1.2143 + 3046TIP3 H231698 5.216 5.750 1.735 -0.2752 0.3410 0.4719 + 3047TIP3 OH231699 3.196 1.788 1.052 -0.6944 -0.1462 0.0818 + 3047TIP3 H131700 3.174 1.743 0.971 -1.3211 -0.7411 0.5654 + 3047TIP3 H231701 3.257 1.857 1.026 -1.2439 -0.0348 -0.9473 + 3048TIP3 OH231702 6.973 4.887 9.528 0.1277 0.1499 0.2745 + 3048TIP3 H131703 6.904 4.903 9.464 1.2788 -0.5321 -1.2062 + 3048TIP3 H231704 6.936 4.918 9.611 -1.6761 0.4354 -0.5720 + 3049TIP3 OH231705 5.316 3.724 7.511 0.3420 -0.0825 -0.1811 + 3049TIP3 H131706 5.402 3.761 7.531 0.0890 1.5611 -1.8433 + 3049TIP3 H231707 5.273 3.790 7.457 -1.0170 -1.9186 -1.4756 + 3050TIP3 OH231708 6.529 3.856 7.638 -0.4292 -0.4820 0.3134 + 3050TIP3 H131709 6.442 3.876 7.671 -1.2396 -2.2697 -0.5698 + 3050TIP3 H231710 6.562 3.940 7.605 -2.4415 -0.0250 -0.7072 + 3051TIP3 OH231711 4.585 0.519 8.365 0.6020 0.2759 0.5565 + 3051TIP3 H131712 4.634 0.522 8.447 0.5489 2.6064 0.5717 + 3051TIP3 H231713 4.497 0.550 8.388 -0.5126 -2.3522 0.2242 + 3052TIP3 OH231714 6.965 6.687 2.720 0.1389 -0.2319 0.5223 + 3052TIP3 H131715 7.009 6.649 2.796 -1.5559 -0.3453 1.4958 + 3052TIP3 H231716 6.872 6.675 2.738 -0.3123 0.2441 -1.3298 + 3053TIP3 OH231717 6.215 2.365 8.894 0.3731 0.3747 -0.0489 + 3053TIP3 H131718 6.223 2.270 8.884 -2.1909 0.2068 -1.1519 + 3053TIP3 H231719 6.285 2.388 8.956 -0.0728 -2.4845 1.7126 + 3054TIP3 OH231720 6.795 0.700 2.457 0.2355 0.2468 0.2160 + 3054TIP3 H131721 6.746 0.776 2.427 1.6078 1.4084 0.8031 + 3054TIP3 H231722 6.884 0.715 2.425 0.0923 -2.2729 -1.6611 + 3055TIP3 OH231723 2.688 3.523 8.280 0.2858 0.1637 -0.1058 + 3055TIP3 H131724 2.778 3.556 8.277 0.1522 0.6002 0.5633 + 3055TIP3 H231725 2.668 3.516 8.373 -0.7043 0.9760 -0.2432 + 3056TIP3 OH231726 1.598 3.083 2.473 -0.3099 -0.0648 0.1149 + 3056TIP3 H131727 1.681 3.049 2.504 -0.2199 0.9968 1.0927 + 3056TIP3 H231728 1.596 3.060 2.380 0.6218 -0.9509 0.3005 + 3057TIP3 OH231729 3.421 4.872 9.345 -0.1919 -0.2220 0.3115 + 3057TIP3 H131730 3.431 4.794 9.290 -0.1715 -0.0293 0.0403 + 3057TIP3 H231731 3.461 4.942 9.293 -2.6811 0.5429 -0.7000 + 3058TIP3 OH231732 0.196 6.446 9.351 0.2267 -0.3043 -0.4988 + 3058TIP3 H131733 0.259 6.450 9.280 1.2887 2.0060 0.4780 + 3058TIP3 H231734 0.249 6.446 9.431 -0.9530 1.0972 0.3372 + 3059TIP3 OH231735 6.683 3.825 2.794 -0.5212 -0.2853 0.0386 + 3059TIP3 H131736 6.747 3.849 2.861 2.4196 -2.9516 -1.5492 + 3059TIP3 H231737 6.673 3.904 2.742 -0.3796 0.8874 1.7042 + 3060TIP3 OH231738 5.420 0.796 9.839 0.0451 0.3689 0.4938 + 3060TIP3 H131739 5.462 0.743 9.907 -1.3470 1.2385 2.1342 + 3060TIP3 H231740 5.476 0.872 9.830 0.3967 0.1060 0.4542 + 3061TIP3 OH231741 1.030 1.932 7.843 0.0113 -0.3292 0.2164 + 3061TIP3 H131742 1.023 1.874 7.766 0.1599 -1.4428 1.0107 + 3061TIP3 H231743 1.089 2.002 7.815 1.0309 -1.3675 -0.3339 + 3062TIP3 OH231744 0.339 1.903 2.729 0.7134 -0.0840 -0.0167 + 3062TIP3 H131745 0.259 1.877 2.775 1.6258 -1.1369 1.0551 + 3062TIP3 H231746 0.329 1.997 2.713 0.0203 0.1668 1.6823 + 3063TIP3 OH231747 2.385 3.614 8.152 0.4197 -0.8289 0.1655 + 3063TIP3 H131748 2.443 3.583 8.083 0.0175 -0.4281 -0.3655 + 3063TIP3 H231749 2.397 3.551 8.223 1.1847 -0.9859 -0.0911 + 3064TIP3 OH231750 2.095 6.887 2.358 -0.3441 -0.0762 -0.1572 + 3064TIP3 H131751 2.086 6.824 2.287 0.3025 0.0015 -0.3169 + 3064TIP3 H231752 2.128 6.967 2.315 1.0239 -0.3324 0.3466 + 3065TIP3 OH231753 2.800 1.869 8.410 -0.3635 0.1547 -0.0230 + 3065TIP3 H131754 2.750 1.930 8.464 0.1289 -0.3080 0.9786 + 3065TIP3 H231755 2.737 1.802 8.384 -1.2251 1.6856 -2.1753 + 3066TIP3 OH231756 5.299 2.029 1.296 -0.0016 -0.2157 -0.0024 + 3066TIP3 H131757 5.271 1.988 1.213 0.2152 1.0456 -0.7183 + 3066TIP3 H231758 5.262 2.117 1.293 0.5795 0.0752 0.9449 + 3067TIP3 OH231759 0.994 0.263 8.021 -0.2493 0.0271 0.1886 + 3067TIP3 H131760 0.928 0.213 7.973 -0.5292 1.2028 -0.6851 + 3067TIP3 H231761 0.955 0.350 8.032 1.0630 0.6764 -0.1441 + 3068TIP3 OH231762 2.665 5.168 7.414 -0.2741 0.1518 -0.0361 + 3068TIP3 H131763 2.581 5.209 7.434 -0.3362 -0.2882 0.6425 + 3068TIP3 H231764 2.647 5.109 7.340 -1.0326 -1.4308 1.3471 + 3069TIP3 OH231765 7.009 0.287 3.237 0.7037 0.0991 -0.1767 + 3069TIP3 H131766 7.012 0.192 3.247 -2.1198 0.0263 0.9500 + 3069TIP3 H231767 7.009 0.321 3.327 3.7747 1.4092 -0.5135 + 3070TIP3 OH231768 7.507 0.102 3.325 -0.0599 -0.0730 0.3587 + 3070TIP3 H131769 7.461 0.024 3.295 -0.9386 0.6445 -0.1755 + 3070TIP3 H231770 7.556 0.072 3.402 -1.5856 -0.8091 1.0937 + 3071TIP3 OH231771 4.128 0.235 2.606 0.4802 -0.0164 -0.4362 + 3071TIP3 H131772 4.184 0.270 2.537 1.3734 1.5438 0.9992 + 3071TIP3 H231773 4.056 0.298 2.613 -0.4846 -1.0054 -0.9602 + 3072TIP3 OH231774 2.712 7.403 9.550 0.3833 0.2583 0.0596 + 3072TIP3 H131775 2.648 7.342 9.514 1.6867 -1.2008 0.0939 + 3072TIP3 H231776 2.747 7.448 9.473 0.1710 0.1897 -0.0778 + 3073TIP3 OH231777 0.826 0.876 1.723 -0.1886 -0.0504 0.1926 + 3073TIP3 H131778 0.812 0.943 1.656 0.6689 1.3931 1.3894 + 3073TIP3 H231779 0.891 0.817 1.684 1.6878 1.7868 0.3750 + 3074TIP3 OH231780 0.595 6.007 1.605 0.0277 0.0929 -0.1725 + 3074TIP3 H131781 0.549 6.002 1.688 0.7287 -1.1387 0.1669 + 3074TIP3 H231782 0.582 5.921 1.565 -0.8441 0.8716 -1.6530 + 3075TIP3 OH231783 6.443 2.053 0.836 -0.4111 0.4156 -0.6285 + 3075TIP3 H131784 6.471 2.049 0.928 -0.9052 0.0309 -0.4952 + 3075TIP3 H231785 6.438 1.962 0.808 -0.9860 0.5003 -0.8139 + 3076TIP3 OH231786 3.772 1.615 2.859 0.3043 0.3181 -0.6069 + 3076TIP3 H131787 3.852 1.666 2.873 -0.5910 1.4758 0.6334 + 3076TIP3 H231788 3.764 1.562 2.938 -0.7370 1.0941 -0.1595 + 3077TIP3 OH231789 3.712 3.687 1.527 0.6811 -0.3858 0.1014 + 3077TIP3 H131790 3.617 3.702 1.525 0.1248 -3.1589 0.2310 + 3077TIP3 H231791 3.749 3.766 1.566 -1.7819 0.0458 1.8104 + 3078TIP3 OH231792 3.201 2.934 2.050 0.0694 0.5520 0.5655 + 3078TIP3 H131793 3.210 2.894 2.136 0.4794 0.6012 0.5490 + 3078TIP3 H231794 3.109 2.921 2.026 0.3992 -1.2240 0.1396 + 3079TIP3 OH231795 5.419 0.018 1.706 0.0993 -0.3804 -0.1985 + 3079TIP3 H131796 5.461 0.097 1.739 -0.5309 -0.5671 1.1524 + 3079TIP3 H231797 5.434 0.019 1.612 -0.2619 1.5536 -0.2698 + 3080TIP3 OH231798 6.547 0.726 9.699 0.1289 -0.1466 -0.0375 + 3080TIP3 H131799 6.619 0.712 9.637 0.2080 2.9765 -0.8105 + 3080TIP3 H231800 6.589 0.770 9.774 -0.6239 -0.3055 0.4865 + 3081TIP3 OH231801 5.054 3.810 0.901 -0.5222 -0.0523 -0.8190 + 3081TIP3 H131802 5.120 3.810 0.831 -0.2204 2.0596 -0.5866 + 3081TIP3 H231803 4.972 3.790 0.856 -0.4000 1.6869 -1.9062 + 3082TIP3 OH231804 2.574 5.749 6.389 -0.2453 -0.0087 -0.2571 + 3082TIP3 H131805 2.499 5.697 6.360 -0.6013 0.1253 0.4118 + 3082TIP3 H231806 2.537 5.813 6.449 0.3601 0.2872 -0.1887 + 3083TIP3 OH231807 5.940 7.324 2.371 0.1815 0.3840 -0.6515 + 3083TIP3 H131808 5.854 7.283 2.371 0.2519 0.1841 -2.0488 + 3083TIP3 H231809 5.922 7.417 2.384 -0.2398 0.3371 -0.8795 + 3084TIP3 OH231810 0.064 4.337 6.986 -0.0165 -0.8543 0.4260 + 3084TIP3 H131811 0.033 4.247 6.977 -3.1259 0.2527 -1.1110 + 3084TIP3 H231812 0.141 4.341 6.929 0.1023 -2.4705 0.4242 + 3085TIP3 OH231813 2.283 4.748 7.599 -0.4437 0.4543 -0.0990 + 3085TIP3 H131814 2.256 4.688 7.669 -1.3936 0.8241 -0.1313 + 3085TIP3 H231815 2.221 4.730 7.528 1.3392 -0.9049 -1.4215 + 3086TIP3 OH231816 6.627 3.695 9.365 0.0494 -0.3241 0.1943 + 3086TIP3 H131817 6.709 3.664 9.326 0.2626 -0.5444 0.8085 + 3086TIP3 H231818 6.606 3.775 9.317 0.5242 -0.3681 -0.0898 + 3087TIP3 OH231819 0.907 4.332 6.858 -0.3064 0.4616 0.0901 + 3087TIP3 H131820 0.839 4.387 6.897 -0.8837 0.9643 -1.5197 + 3087TIP3 H231821 0.897 4.345 6.763 1.1440 -0.5344 -0.2406 + 3088TIP3 OH231822 0.541 1.453 1.326 -0.8959 -0.2922 -0.2540 + 3088TIP3 H131823 0.538 1.512 1.401 0.2526 -1.8670 1.1176 + 3088TIP3 H231824 0.550 1.510 1.250 0.6354 1.2846 1.0446 + 3089TIP3 OH231825 5.398 0.704 0.377 -0.5714 0.5127 -0.6063 + 3089TIP3 H131826 5.331 0.668 0.435 -0.3342 0.0067 -0.6430 + 3089TIP3 H231827 5.394 0.799 0.392 -0.3580 0.3713 0.4111 + 3090TIP3 OH231828 0.027 0.018 1.032 -0.0160 0.0534 -0.7117 + 3090TIP3 H131829 -0.058 0.022 1.076 0.4293 1.2878 0.0792 + 3090TIP3 H231830 0.006 0.014 0.939 -0.9633 -1.8345 -0.4576 + 3091TIP3 OH231831 3.629 2.210 6.348 0.0220 0.4125 -0.0307 + 3091TIP3 H131832 3.624 2.263 6.428 0.0237 0.0342 0.2234 + 3091TIP3 H231833 3.710 2.238 6.306 1.2475 -1.0162 1.2788 + 3092TIP3 OH231834 2.777 5.616 0.970 0.4927 -0.2800 -0.2044 + 3092TIP3 H131835 2.844 5.678 0.998 0.7687 -0.3362 -0.7204 + 3092TIP3 H231836 2.765 5.556 1.044 0.8391 -0.1260 -0.0264 + 3093TIP3 OH231837 1.567 4.826 9.789 -0.6716 0.8433 0.7883 + 3093TIP3 H131838 1.511 4.787 9.722 -0.7552 -0.7511 1.7417 + 3093TIP3 H231839 1.546 4.919 9.786 0.6831 1.1892 -2.6663 + 3094TIP3 OH231840 4.029 0.757 7.706 -0.4781 0.4468 0.0006 + 3094TIP3 H131841 3.952 0.703 7.692 -0.8034 0.5200 1.3583 + 3094TIP3 H231842 4.097 0.718 7.651 -0.9760 -0.7573 0.2279 + 3095TIP3 OH231843 3.632 5.471 3.450 0.0183 -0.1827 0.3271 + 3095TIP3 H131844 3.620 5.454 3.543 1.4443 -1.4478 0.3083 + 3095TIP3 H231845 3.661 5.388 3.413 0.9027 0.6640 -0.9760 + 3096TIP3 OH231846 4.312 2.270 10.027 0.4619 0.1158 0.2332 + 3096TIP3 H131847 4.264 2.309 10.100 -1.0514 0.7766 -1.0478 + 3096TIP3 H231848 4.305 2.335 9.957 0.2724 -1.2798 -1.0798 + 3097TIP3 OH231849 4.792 4.128 10.048 -0.1172 -0.2219 0.0042 + 3097TIP3 H131850 4.866 4.074 10.019 0.2670 1.6935 -3.0288 + 3097TIP3 H231851 4.719 4.099 9.995 -1.2155 -1.0200 1.8696 + 3098TIP3 OH231852 6.243 1.476 2.190 -0.3245 -0.3923 -0.1000 + 3098TIP3 H131853 6.251 1.488 2.095 1.4184 -0.8539 -0.0373 + 3098TIP3 H231854 6.309 1.535 2.228 1.2566 -2.5154 0.6424 + 3099TIP3 OH231855 3.153 0.949 9.760 -1.0185 0.3114 -0.3349 + 3099TIP3 H131856 3.169 0.934 9.667 2.8600 -1.4010 0.4125 + 3099TIP3 H231857 3.180 1.039 9.775 -2.6681 0.9401 -0.9908 + 3100TIP3 OH231858 3.653 6.569 9.146 -0.5104 -0.3468 0.0932 + 3100TIP3 H131859 3.563 6.541 9.132 -0.5012 -0.4747 0.2920 + 3100TIP3 H231860 3.654 6.604 9.235 0.4817 -3.7904 1.5897 + 3101TIP3 OH231861 3.311 7.248 9.381 -0.3289 -0.2989 -0.1657 + 3101TIP3 H131862 3.247 7.308 9.341 1.8085 1.1693 -1.5628 + 3101TIP3 H231863 3.369 7.223 9.309 0.8061 -1.4433 1.0854 + 3102TIP3 OH231864 3.393 3.818 7.441 0.0746 -0.6945 0.4139 + 3102TIP3 H131865 3.421 3.834 7.531 0.3118 -1.7241 0.5403 + 3102TIP3 H231866 3.416 3.726 7.425 -0.5496 -0.7097 -0.4805 + 3103TIP3 OH231867 5.399 6.726 1.887 -0.1028 0.3195 0.0631 + 3103TIP3 H131868 5.353 6.780 1.823 -1.0446 -0.2622 0.2276 + 3103TIP3 H231869 5.344 6.649 1.897 0.7885 -0.2831 0.4702 + 3104TIP3 OH231870 4.709 3.636 0.539 0.5884 -0.5035 0.0262 + 3104TIP3 H131871 4.681 3.607 0.452 -0.6155 0.3564 0.1022 + 3104TIP3 H231872 4.672 3.724 0.547 1.3719 -0.2608 1.0978 + 3105TIP3 OH231873 2.668 3.082 1.392 -0.3593 -0.3554 -0.2835 + 3105TIP3 H131874 2.641 3.057 1.303 -1.2407 2.1428 -0.8112 + 3105TIP3 H231875 2.703 3.171 1.381 -0.7029 0.0915 1.9108 + 3106TIP3 OH231876 4.124 1.533 0.342 0.3899 -0.9188 -0.4420 + 3106TIP3 H131877 4.074 1.504 0.265 0.6923 -1.3451 -0.4803 + 3106TIP3 H231878 4.180 1.459 0.364 1.7476 -0.1010 -1.0148 + 3107TIP3 OH231879 3.125 5.670 0.928 0.0696 -0.2659 0.0142 + 3107TIP3 H131880 3.111 5.764 0.917 -0.7588 -0.3472 0.3267 + 3107TIP3 H231881 3.104 5.653 1.020 0.0599 -0.7817 -0.0797 + 3108TIP3 OH231882 3.641 3.495 1.139 0.0264 0.0226 -0.0265 + 3108TIP3 H131883 3.618 3.446 1.060 -2.5143 1.8156 -0.5402 + 3108TIP3 H231884 3.650 3.428 1.207 1.1088 -1.4632 -1.5479 + 3109TIP3 OH231885 5.550 3.941 0.368 0.2173 0.0646 0.4711 + 3109TIP3 H131886 5.579 3.871 0.427 0.6871 0.6050 0.8966 + 3109TIP3 H231887 5.630 3.970 0.325 0.0695 0.5493 0.5228 + 3110TIP3 OH231888 2.808 6.698 2.178 0.5767 -0.5654 0.7643 + 3110TIP3 H131889 2.848 6.632 2.233 1.7963 -0.6217 -0.1448 + 3110TIP3 H231890 2.737 6.653 2.133 0.1056 -0.7222 1.6416 + 3111TIP3 OH231891 4.027 3.948 0.641 0.1129 -0.1695 -0.2484 + 3111TIP3 H131892 3.979 3.913 0.565 -0.6587 -1.6754 0.8678 + 3111TIP3 H231893 3.985 3.906 0.716 1.8314 0.1172 0.9157 + 3112TIP3 OH231894 0.644 0.914 0.824 0.1005 0.1017 0.2795 + 3112TIP3 H131895 0.684 1.000 0.808 -0.6325 0.7549 1.7696 + 3112TIP3 H231896 0.660 0.865 0.743 0.7663 1.5424 -0.5075 + 3113TIP3 OH231897 1.151 1.034 2.811 0.8349 0.5573 -0.2002 + 3113TIP3 H131898 1.218 1.102 2.825 0.0310 1.0904 1.2627 + 3113TIP3 H231899 1.154 0.981 2.890 0.6240 -0.4001 -0.8258 + 3114TIP3 OH231900 6.064 2.920 1.037 0.3138 0.3516 -0.1595 + 3114TIP3 H131901 5.996 2.861 1.006 -0.1173 0.3452 0.7662 + 3114TIP3 H231902 6.130 2.862 1.076 1.3093 0.2845 -1.8208 + 3115TIP3 OH231903 0.440 4.184 10.074 0.6108 -0.0437 -0.3597 + 3115TIP3 H131904 0.397 4.125 10.136 -0.4435 -0.5782 -1.5551 + 3115TIP3 H231905 0.477 4.253 10.129 -0.4080 -0.4213 0.8546 + 3116TIP3 OH231906 3.940 7.468 7.661 -0.0469 0.1162 0.2804 + 3116TIP3 H131907 3.893 7.393 7.626 -1.0169 0.3141 1.0950 + 3116TIP3 H231908 4.002 7.492 7.593 -1.7390 0.3970 -1.2520 + 3117TIP3 OH231909 5.155 7.206 9.023 0.5610 0.0973 0.1944 + 3117TIP3 H131910 5.071 7.192 8.980 1.5051 -1.2892 -1.3221 + 3117TIP3 H231911 5.149 7.159 9.106 -0.7973 1.6495 1.0500 + 3118TIP3 OH231912 2.876 1.922 7.159 0.1182 0.2709 -0.2717 + 3118TIP3 H131913 2.837 1.958 7.238 -0.8713 0.0719 -0.6512 + 3118TIP3 H231914 2.870 1.993 7.095 0.2825 0.2049 -0.3588 + 3119TIP3 OH231915 1.923 2.905 10.021 -0.3250 0.0035 0.4028 + 3119TIP3 H131916 1.973 2.953 9.955 -0.5453 -0.1534 0.1163 + 3119TIP3 H231917 1.858 2.856 9.970 1.8702 -3.1531 0.3595 + 3120TIP3 OH231918 4.749 6.751 3.045 0.1469 -0.1294 0.6191 + 3120TIP3 H131919 4.675 6.734 3.104 -0.1059 0.3413 0.4420 + 3120TIP3 H231920 4.825 6.756 3.102 -0.1377 0.6255 0.9405 + 3121TIP3 OH231921 3.929 5.594 9.721 0.4181 0.2450 -0.5439 + 3121TIP3 H131922 3.967 5.678 9.745 -0.2799 0.2206 0.7452 + 3121TIP3 H231923 3.841 5.615 9.690 0.4244 0.0343 -0.7093 + 3122TIP3 OH231924 2.550 1.505 1.608 -0.3589 0.1604 0.6027 + 3122TIP3 H131925 2.521 1.480 1.696 1.9721 -0.7832 1.1766 + 3122TIP3 H231926 2.544 1.423 1.558 -2.7059 0.9190 -0.4944 + 3123TIP3 OH231927 0.832 3.737 2.050 0.3139 -0.0009 0.5282 + 3123TIP3 H131928 0.755 3.794 2.058 -1.6083 -2.3566 -0.1013 + 3123TIP3 H231929 0.883 3.775 1.979 -0.0831 1.7784 1.1491 + 3124TIP3 OH231930 5.570 6.525 7.703 0.0656 -0.0827 0.3915 + 3124TIP3 H131931 5.538 6.538 7.613 -0.9425 -0.1413 0.7240 + 3124TIP3 H231932 5.576 6.430 7.713 1.6112 -0.0613 -0.0778 + 3125TIP3 OH231933 0.503 0.700 1.794 0.0526 -0.7709 0.4392 + 3125TIP3 H131934 0.518 0.606 1.791 2.1624 -0.5449 2.1685 + 3125TIP3 H231935 0.417 0.711 1.753 0.2894 -3.2870 -0.9427 + 3126TIP3 OH231936 1.748 6.110 8.506 -0.2610 -0.2699 0.1354 + 3126TIP3 H131937 1.781 6.187 8.553 1.6677 -0.6693 -0.4857 + 3126TIP3 H231938 1.768 6.036 8.563 1.7359 -0.7152 -1.0256 + 3127TIP3 OH231939 6.488 0.267 1.717 0.5136 -0.1450 0.3663 + 3127TIP3 H131940 6.547 0.284 1.643 -0.3263 1.7604 0.0703 + 3127TIP3 H231941 6.404 0.246 1.676 -0.4511 2.7116 0.6657 + 3128TIP3 OH231942 2.622 3.200 8.065 0.0830 0.2570 0.1360 + 3128TIP3 H131943 2.715 3.187 8.085 0.0560 1.4098 1.1728 + 3128TIP3 H231944 2.619 3.283 8.016 -0.5651 1.4952 2.1421 + 3129TIP3 OH231945 6.566 5.738 6.760 -0.0852 -0.2445 -0.0827 + 3129TIP3 H131946 6.622 5.684 6.816 -0.4215 0.1261 0.6236 + 3129TIP3 H231947 6.556 5.820 6.809 -0.6547 -0.0420 -0.5383 + 3130TIP3 OH231948 0.921 7.526 8.769 0.1117 0.0875 0.7260 + 3130TIP3 H131949 0.831 7.559 8.767 0.0446 -0.0816 0.9178 + 3130TIP3 H231950 0.975 7.605 8.769 0.0450 0.2236 -1.7465 + 3131TIP3 OH231951 2.655 1.568 8.567 0.0053 -0.0599 0.3663 + 3131TIP3 H131952 2.590 1.500 8.581 1.1123 -1.1800 0.2703 + 3131TIP3 H231953 2.683 1.557 8.476 -1.8599 2.4384 -0.6156 + 3132TIP3 OH231954 4.819 5.328 8.343 0.8414 -0.3745 0.1545 + 3132TIP3 H131955 4.807 5.240 8.379 -1.0919 -0.8463 -1.4480 + 3132TIP3 H231956 4.732 5.368 8.346 1.1121 0.4815 -1.5850 + 3133TIP3 OH231957 6.051 2.856 9.592 0.9634 0.5007 0.4577 + 3133TIP3 H131958 6.023 2.817 9.674 3.0679 0.0185 0.9921 + 3133TIP3 H231959 6.110 2.792 9.553 -1.0788 0.0586 -2.1969 + 3134TIP3 OH231960 5.278 4.956 8.462 0.4229 -0.1401 0.0143 + 3134TIP3 H131961 5.198 4.903 8.462 0.9183 -0.9026 0.3141 + 3134TIP3 H231962 5.265 5.020 8.532 0.3369 -0.6618 0.4752 + 3135TIP3 OH231963 0.374 4.319 9.070 0.0270 -0.3161 0.1160 + 3135TIP3 H131964 0.410 4.337 8.983 -1.1453 0.0765 -0.3058 + 3135TIP3 H231965 0.430 4.250 9.106 0.2749 -0.7819 -1.1214 + 3136TIP3 OH231966 2.166 5.966 2.395 -0.1874 -0.4096 0.1397 + 3136TIP3 H131967 2.244 5.928 2.354 0.7556 0.6486 0.8745 + 3136TIP3 H231968 2.093 5.927 2.348 0.8104 0.4411 -2.2768 + 3137TIP3 OH231969 6.358 3.139 2.340 -0.1425 0.9008 -0.2205 + 3137TIP3 H131970 6.436 3.124 2.286 -0.4815 1.4447 -0.8730 + 3137TIP3 H231971 6.382 3.106 2.426 0.3735 -0.1057 -0.7272 + 3138TIP3 OH231972 0.750 7.000 2.312 0.0448 -0.2845 -0.0490 + 3138TIP3 H131973 0.719 7.089 2.297 2.3859 0.5197 -0.6613 + 3138TIP3 H231974 0.744 6.989 2.407 -1.2489 0.1247 -0.0705 + 3139TIP3 OH231975 7.069 6.080 9.530 0.2720 0.1151 -0.1457 + 3139TIP3 H131976 7.040 6.073 9.621 0.1225 -0.0321 -0.2035 + 3139TIP3 H231977 6.998 6.126 9.486 1.1228 1.7903 0.1739 + 3140TIP3 OH231978 6.299 1.541 0.181 -0.2531 0.4445 -0.4306 + 3140TIP3 H131979 6.337 1.580 0.102 0.6244 -0.2894 -0.3889 + 3140TIP3 H231980 6.234 1.479 0.147 1.0937 -0.8965 -0.6683 + 3141TIP3 OH231981 0.949 3.870 1.838 -0.0473 -0.3794 0.4527 + 3141TIP3 H131982 0.997 3.917 1.907 -0.5258 -0.3103 0.7410 + 3141TIP3 H231983 0.895 3.937 1.797 0.3962 -0.3770 -0.1383 + 3142TIP3 OH231984 0.369 2.161 2.112 0.4501 0.1880 0.1757 + 3142TIP3 H131985 0.391 2.215 2.037 0.1804 0.3575 0.2189 + 3142TIP3 H231986 0.286 2.119 2.089 0.5179 0.0054 0.2549 + 3143TIP3 OH231987 0.698 5.146 2.998 0.4372 -0.2633 0.2488 + 3143TIP3 H131988 0.605 5.155 3.015 0.7506 0.1588 1.9078 + 3143TIP3 H231989 0.717 5.053 3.011 0.3902 -0.2064 0.7333 + 3144TIP3 OH231990 3.438 6.943 2.671 -0.3348 0.3417 -0.0561 + 3144TIP3 H131991 3.517 6.896 2.642 0.1130 0.1341 1.3974 + 3144TIP3 H231992 3.471 7.005 2.737 -1.3090 0.7196 0.0829 + 3145TIP3 OH231993 1.646 4.629 3.368 0.0201 0.0305 0.0394 + 3145TIP3 H131994 1.646 4.687 3.292 -2.1756 -1.8011 -1.4647 + 3145TIP3 H231995 1.733 4.641 3.407 0.9778 1.5047 -2.3548 + 3146TIP3 OH231996 6.192 2.896 1.604 -0.9829 -0.1805 0.7297 + 3146TIP3 H131997 6.185 2.803 1.582 -0.7053 -0.5024 1.9069 + 3146TIP3 H231998 6.197 2.897 1.700 -0.4161 1.0195 0.6999 + 3147TIP3 OH231999 3.647 7.441 1.583 -0.3697 -0.0996 0.2206 + 3147TIP3 H132000 3.559 7.476 1.568 -0.1460 -0.0145 -0.9508 + 3147TIP3 H232001 3.634 7.370 1.645 -0.9787 1.3431 1.8488 + 3148TIP3 OH232002 7.289 7.084 2.138 -0.5738 0.1474 0.0849 + 3148TIP3 H132003 7.247 7.092 2.052 -0.0676 0.5467 -0.1351 + 3148TIP3 H232004 7.378 7.054 2.119 -0.2075 0.9848 0.3988 + 3149TIP3 OH232005 2.680 2.226 2.709 0.2400 0.1709 0.3764 + 3149TIP3 H132006 2.716 2.163 2.771 0.0606 -2.3088 -1.8523 + 3149TIP3 H232007 2.757 2.267 2.669 0.5241 -1.2132 -0.5784 + 3150TIP3 OH232008 2.924 0.556 1.304 0.4328 -0.7420 0.4445 + 3150TIP3 H132009 2.893 0.472 1.340 -0.7045 0.0504 1.3796 + 3150TIP3 H232010 3.002 0.576 1.356 -0.0125 -0.6177 1.0769 + 3151TIP3 OH232011 1.166 5.863 0.757 -0.0757 -0.3581 -0.1310 + 3151TIP3 H132012 1.224 5.938 0.771 -0.7092 -0.2680 2.7293 + 3151TIP3 H232013 1.078 5.901 0.754 -0.2228 -0.7644 -1.5232 + 3152TIP3 OH232014 7.469 2.558 7.307 -0.2284 -0.3244 -0.0391 + 3152TIP3 H132015 7.404 2.553 7.237 1.6329 1.5569 -2.0665 + 3152TIP3 H232016 7.551 2.534 7.265 0.7287 -0.5823 1.8951 + 3153TIP3 OH232017 4.265 4.784 2.193 0.2800 -0.4682 0.0739 + 3153TIP3 H132018 4.222 4.840 2.127 -0.9802 -0.1394 1.1316 + 3153TIP3 H232019 4.203 4.781 2.265 1.7348 -0.6238 1.3643 + 3154TIP3 OH232020 7.098 1.850 9.389 -0.1650 -0.0697 -0.2459 + 3154TIP3 H132021 7.163 1.919 9.407 -0.8661 0.5298 0.0551 + 3154TIP3 H232022 7.109 1.831 9.296 1.8500 -1.4639 0.2129 + 3155TIP3 OH232023 5.733 5.565 8.642 0.2375 0.0121 0.5900 + 3155TIP3 H132024 5.797 5.493 8.645 -1.2462 -1.4730 4.9571 + 3155TIP3 H232025 5.648 5.521 8.645 -0.9596 1.9944 -1.4245 + 3156TIP3 OH232026 4.594 0.063 7.160 -0.0698 0.6522 0.1499 + 3156TIP3 H132027 4.551 0.098 7.082 0.7119 2.4118 0.4376 + 3156TIP3 H232028 4.550 -0.020 7.178 -0.6957 0.5340 -1.7682 + 3157TIP3 OH232029 5.740 5.680 3.076 0.7562 0.1571 0.5975 + 3157TIP3 H132030 5.740 5.620 3.151 0.1994 -0.7419 -0.1047 + 3157TIP3 H232031 5.819 5.733 3.087 -0.4410 1.6142 3.0590 + 3158TIP3 OH232032 3.943 7.090 7.740 0.7169 -0.4405 -0.0171 + 3158TIP3 H132033 3.923 7.008 7.696 2.2747 -1.2908 0.7659 + 3158TIP3 H232034 3.872 7.150 7.714 0.2366 -1.6395 -1.5954 + 3159TIP3 OH232035 6.192 3.469 7.328 0.6538 0.4802 -0.3132 + 3159TIP3 H132036 6.262 3.458 7.264 0.9948 1.9255 -0.2136 + 3159TIP3 H232037 6.223 3.423 7.405 1.2360 0.6046 -0.4657 + 3160TIP3 OH232038 6.441 4.559 2.941 -0.5907 -0.3166 -0.0284 + 3160TIP3 H132039 6.445 4.525 3.030 -2.3859 2.0747 1.0697 + 3160TIP3 H232040 6.350 4.546 2.914 0.0552 -1.5736 -1.8228 + 3161TIP3 OH232041 1.095 1.096 0.224 -0.1989 0.6453 -0.6331 + 3161TIP3 H132042 1.064 1.125 0.138 0.8866 0.4976 -1.0945 + 3161TIP3 H232043 1.069 1.004 0.229 0.0576 0.5512 -0.9711 + 3162TIP3 OH232044 3.965 3.519 9.487 0.3371 -0.0360 0.5181 + 3162TIP3 H132045 3.906 3.593 9.473 -0.8395 -0.7681 1.3910 + 3162TIP3 H232046 3.988 3.523 9.580 -0.0506 -0.9570 0.6731 + 3163TIP3 OH232047 0.483 1.181 8.387 0.6957 0.1231 0.2896 + 3163TIP3 H132048 0.547 1.157 8.454 1.0472 -1.9663 -0.7079 + 3163TIP3 H232049 0.510 1.131 8.310 -1.6794 -0.1894 -0.4071 + 3164TIP3 OH232050 2.259 7.490 9.079 0.3865 0.3803 -0.1735 + 3164TIP3 H132051 2.265 7.403 9.039 -1.4454 -0.5288 1.3370 + 3164TIP3 H232052 2.233 7.548 9.008 -2.4646 -1.1075 -0.4795 + 3165TIP3 OH232053 4.549 2.869 9.743 -0.0101 0.3492 -0.2147 + 3165TIP3 H132054 4.585 2.890 9.657 2.0802 -0.1377 0.4832 + 3165TIP3 H232055 4.455 2.858 9.728 -0.3713 4.1509 -1.7064 + 3166TIP3 OH232056 1.359 5.742 0.267 -0.4217 -0.0173 0.9386 + 3166TIP3 H132057 1.414 5.796 0.210 -1.3953 0.9079 0.8457 + 3166TIP3 H232058 1.301 5.804 0.311 -2.1069 -1.0456 0.2625 + 3167TIP3 OH232059 7.056 5.714 9.710 0.1911 0.4025 -0.3965 + 3167TIP3 H132060 7.053 5.744 9.619 -1.5310 -2.9430 -1.6196 + 3167TIP3 H232061 7.138 5.665 9.715 0.3469 0.6940 -0.0984 + 3168TIP3 OH232062 4.886 4.680 6.382 -0.1731 0.5025 0.5550 + 3168TIP3 H132063 4.947 4.618 6.421 -0.4960 0.3636 0.8462 + 3168TIP3 H232064 4.828 4.704 6.454 -0.6833 0.3596 0.1943 + 3169TIP3 OH232065 5.108 2.556 2.605 0.4631 0.0917 -0.4862 + 3169TIP3 H132066 5.016 2.548 2.580 -0.2747 1.5122 1.5041 + 3169TIP3 H232067 5.149 2.601 2.532 -1.2271 2.6165 -0.0200 + 3170TIP3 OH232068 6.714 1.310 7.444 -0.4217 -0.0989 0.7514 + 3170TIP3 H132069 6.809 1.320 7.451 0.0210 -0.8879 -2.5600 + 3170TIP3 H232070 6.682 1.396 7.417 -0.5855 -0.0300 1.1460 + 3171TIP3 OH232071 6.579 3.436 1.877 0.4751 0.1630 -0.3522 + 3171TIP3 H132072 6.637 3.398 1.943 1.1606 0.6074 -0.6960 + 3171TIP3 H232073 6.496 3.388 1.888 1.1700 -1.1080 -0.4594 + 3172TIP3 OH232074 6.288 7.406 9.225 -0.2510 0.1249 0.0339 + 3172TIP3 H132075 6.282 7.484 9.170 -1.6830 1.0585 1.4154 + 3172TIP3 H232076 6.346 7.432 9.297 -1.2693 0.1758 0.8561 + 3173TIP3 OH232077 2.872 4.195 6.816 1.0100 0.3275 -0.3766 + 3173TIP3 H132078 2.855 4.286 6.790 1.6478 0.4927 -0.2350 + 3173TIP3 H232079 2.935 4.164 6.752 -0.1792 -0.4457 -1.2174 + 3174TIP3 OH232080 4.112 1.716 0.547 -0.3149 -0.0637 0.3946 + 3174TIP3 H132081 4.077 1.673 0.469 -1.2462 2.1774 -0.5068 + 3174TIP3 H232082 4.180 1.656 0.579 -0.7252 -1.5970 -1.4364 + 3175TIP3 OH232083 0.361 7.451 1.709 -0.0927 0.0205 -1.0914 + 3175TIP3 H132084 0.394 7.539 1.728 -1.7547 1.2225 -3.3748 + 3175TIP3 H232085 0.436 7.404 1.674 0.8760 0.3923 0.3680 + 3176TIP3 OH232086 0.524 4.113 1.109 0.0507 -0.0280 0.4476 + 3176TIP3 H132087 0.601 4.128 1.164 3.0693 -1.7512 -2.9063 + 3176TIP3 H232088 0.516 4.193 1.056 -1.0164 0.4299 1.2460 + 3177TIP3 OH232089 1.159 4.995 1.126 -0.1245 -0.3261 0.0319 + 3177TIP3 H132090 1.122 5.061 1.184 0.3986 0.2119 -0.2368 + 3177TIP3 H232091 1.204 5.045 1.057 0.0235 -0.9555 -0.3427 + 3178TIP3 OH232092 3.676 0.724 0.553 0.3663 0.0664 0.1602 + 3178TIP3 H132093 3.744 0.741 0.618 -0.9888 -0.8333 1.9028 + 3178TIP3 H232094 3.699 0.639 0.516 1.0945 0.5427 -0.5318 + 3179TIP3 OH232095 2.351 1.850 0.872 0.0101 -0.1494 -0.4683 + 3179TIP3 H132096 2.344 1.788 0.799 -1.3415 1.0005 -1.3761 + 3179TIP3 H232097 2.269 1.839 0.921 0.7413 -0.6376 0.6946 + 3180TIP3 OH232098 6.179 1.762 1.566 -0.4969 -0.1660 0.6596 + 3180TIP3 H132099 6.203 1.835 1.509 0.0927 -0.1461 0.9300 + 3180TIP3 H232100 6.140 1.803 1.643 0.5174 -0.0875 1.1462 + 3181TIP3 OH232101 2.774 6.672 1.813 0.3450 -0.8487 -0.9850 + 3181TIP3 H132102 2.762 6.713 1.727 -1.8198 1.4466 0.2873 + 3181TIP3 H232103 2.825 6.736 1.863 -0.1712 -1.2075 0.0253 + 3182TIP3 OH232104 6.609 5.179 3.173 0.4526 0.3989 -0.1161 + 3182TIP3 H132105 6.704 5.172 3.173 0.4753 0.6989 0.0811 + 3182TIP3 H232106 6.587 5.208 3.261 0.0216 -1.7442 0.5470 + 3183TIP3 OH232107 1.812 3.977 2.062 -0.1639 -0.3669 -0.3645 + 3183TIP3 H132108 1.885 4.018 2.108 -0.6879 -0.5161 0.6318 + 3183TIP3 H232109 1.826 3.883 2.074 -0.6230 -0.3899 -0.0015 + 3184TIP3 OH232110 5.449 5.063 2.299 -0.7390 0.2123 0.4300 + 3184TIP3 H132111 5.509 5.102 2.236 1.0955 -1.6147 0.9270 + 3184TIP3 H232112 5.385 5.016 2.245 2.1451 -3.3186 -0.3073 + 3185TIP3 OH232113 7.237 5.480 0.410 0.0594 -0.4257 -0.4813 + 3185TIP3 H132114 7.297 5.454 0.479 -0.2556 -0.2341 -0.1366 + 3185TIP3 H232115 7.170 5.533 0.453 0.0064 -0.0772 -0.9717 + 3186TIP3 OH232116 1.980 4.018 9.239 -0.0133 0.3266 0.0625 + 3186TIP3 H132117 1.980 4.104 9.197 -0.8098 0.4890 0.3631 + 3186TIP3 H232118 2.016 4.034 9.326 -1.5455 0.6748 0.6720 + 3187TIP3 OH232119 4.247 6.872 1.705 -0.0874 -0.5074 -0.0402 + 3187TIP3 H132120 4.303 6.949 1.715 0.4579 -1.0799 1.6011 + 3187TIP3 H232121 4.165 6.907 1.671 0.3673 0.7215 0.0830 + 3188TIP3 OH232122 3.742 4.583 0.779 0.0979 0.0101 0.6110 + 3188TIP3 H132123 3.786 4.516 0.831 0.1310 1.0549 1.9748 + 3188TIP3 H232124 3.649 4.574 0.802 0.0393 0.1204 0.4236 + 3189TIP3 OH232125 4.912 0.216 0.180 0.3708 -0.1364 -0.1956 + 3189TIP3 H132126 4.832 0.262 0.202 0.8766 -0.3980 2.4655 + 3189TIP3 H232127 4.982 0.277 0.200 0.9216 -0.7302 -0.2704 + 3190TIP3 OH232128 1.951 3.090 9.443 0.0073 0.0420 0.3716 + 3190TIP3 H132129 1.940 2.999 9.415 -2.6789 0.4183 -0.0291 + 3190TIP3 H232130 1.951 3.141 9.362 -1.6631 0.6242 0.7004 + 3191TIP3 OH232131 1.700 6.711 8.710 -0.4020 0.4163 -0.3918 + 3191TIP3 H132132 1.629 6.774 8.699 -0.3392 1.1928 2.8341 + 3191TIP3 H232133 1.657 6.630 8.738 -0.1169 0.8585 1.4664 + 3192TIP3 OH232134 4.375 0.403 7.808 -0.0715 0.2895 -0.5523 + 3192TIP3 H132135 4.327 0.359 7.878 0.7026 0.9756 0.4391 + 3192TIP3 H232136 4.460 0.360 7.807 0.2503 0.9217 -0.4224 + 3193TIP3 OH232137 3.368 2.424 1.903 0.5658 0.3048 -0.8549 + 3193TIP3 H132138 3.382 2.494 1.966 -0.4210 0.5348 -0.8773 + 3193TIP3 H232139 3.390 2.344 1.951 1.1253 0.5809 -0.6456 + 3194TIP3 OH232140 2.347 1.378 9.769 -0.4094 0.1512 -0.0982 + 3194TIP3 H132141 2.334 1.452 9.710 1.3250 0.7008 0.1498 + 3194TIP3 H232142 2.363 1.303 9.712 1.4839 0.7224 -0.3897 + 3195TIP3 OH232143 2.751 6.270 1.289 0.1865 -0.1080 0.1229 + 3195TIP3 H132144 2.673 6.266 1.345 -0.0866 1.4276 -0.1129 + 3195TIP3 H232145 2.740 6.351 1.239 1.4440 -0.4021 -0.6510 + 3196TIP3 OH232146 4.685 6.457 8.357 0.3761 -0.2759 0.0769 + 3196TIP3 H132147 4.742 6.385 8.382 -0.4207 -0.4642 1.4404 + 3196TIP3 H232148 4.731 6.536 8.387 0.6583 -0.2920 -0.2962 + 3197TIP3 OH232149 7.202 3.592 0.845 -0.9334 0.2710 0.4750 + 3197TIP3 H132150 7.202 3.512 0.898 -3.1437 0.8577 1.4602 + 3197TIP3 H232151 7.294 3.621 0.847 -0.3383 -1.4999 1.1978 + 3198TIP3 OH232152 6.462 1.084 1.492 -0.2431 -0.2982 0.2150 + 3198TIP3 H132153 6.442 1.174 1.467 2.8395 0.5564 0.4578 + 3198TIP3 H232154 6.494 1.090 1.582 -0.9707 -1.8138 0.6124 + 3199TIP3 OH232155 2.413 0.401 8.672 -0.3030 0.5223 -0.7354 + 3199TIP3 H132156 2.501 0.418 8.704 -0.2668 -0.5556 -0.2124 + 3199TIP3 H232157 2.424 0.385 8.578 -0.0025 0.7773 -0.7443 + 3200TIP3 OH232158 5.525 1.625 1.112 -0.0269 0.1863 -0.3390 + 3200TIP3 H132159 5.587 1.648 1.180 -0.3603 0.0164 0.0256 + 3200TIP3 H232160 5.553 1.675 1.035 -1.4907 2.8862 0.7608 + 3201TIP3 OH232161 0.327 7.328 1.365 -0.4224 0.0131 -0.2274 + 3201TIP3 H132162 0.386 7.278 1.421 -0.6772 -1.8411 -1.4843 + 3201TIP3 H232163 0.384 7.386 1.315 0.0153 0.2230 0.5082 + 3202TIP3 OH232164 3.211 6.529 1.877 0.5457 0.3458 -0.6689 + 3202TIP3 H132165 3.182 6.504 1.789 -1.1462 3.3879 -1.1373 + 3202TIP3 H232166 3.199 6.624 1.880 -1.4922 0.1991 3.5161 + 3203TIP3 OH232167 0.571 5.448 0.294 0.3811 0.1397 0.1298 + 3203TIP3 H132168 0.534 5.374 0.341 -1.6234 0.9334 -0.0892 + 3203TIP3 H232169 0.557 5.427 0.201 -1.2012 1.2079 0.0821 + 3204TIP3 OH232170 0.001 2.964 7.801 0.5580 0.5756 -0.0691 + 3204TIP3 H132171 0.066 2.894 7.808 -0.5247 -0.3250 1.3052 + 3204TIP3 H232172 0.045 3.041 7.838 1.7479 0.6950 -1.5757 + 3205TIP3 OH232173 7.530 0.011 0.766 0.2979 0.4277 -0.2050 + 3205TIP3 H132174 7.600 0.037 0.706 0.2618 1.0730 0.0237 + 3205TIP3 H232175 7.450 0.031 0.719 0.2684 1.2302 0.1725 + 3206TIP3 OH232176 4.128 4.070 7.667 -0.3884 -0.3811 -0.5206 + 3206TIP3 H132177 4.084 3.989 7.643 -0.7258 -0.1945 -0.5336 + 3206TIP3 H232178 4.200 4.078 7.605 0.2446 -1.1737 0.0826 + 3207TIP3 OH232179 0.480 0.395 0.942 0.2764 -0.3671 -0.0143 + 3207TIP3 H132180 0.390 0.369 0.959 0.4862 -1.3164 -0.2632 + 3207TIP3 H232181 0.510 0.434 1.024 -0.6364 0.8223 -0.2240 + 3208TIP3 OH232182 3.631 6.564 8.128 0.0284 0.8352 -0.6847 + 3208TIP3 H132183 3.563 6.535 8.069 0.2635 -0.1234 -0.5063 + 3208TIP3 H232184 3.710 6.567 8.074 -0.1958 2.2745 -0.9747 + 3209TIP3 OH232185 4.666 0.327 0.119 0.1789 0.1527 0.4598 + 3209TIP3 H132186 4.607 0.401 0.137 0.3025 0.2754 0.3578 + 3209TIP3 H232187 4.623 0.280 0.048 -0.4643 -0.5052 1.2553 + 3210TIP3 OH232188 0.528 2.990 0.493 0.9228 0.1410 0.4215 + 3210TIP3 H132189 0.500 3.082 0.498 2.5389 0.6074 1.8183 + 3210TIP3 H232190 0.463 2.949 0.436 -0.0457 2.0677 0.0308 + 3211TIP3 OH232191 6.995 1.883 7.554 0.1172 -0.4945 0.4680 + 3211TIP3 H132192 6.935 1.926 7.615 -1.4326 0.7362 -1.7788 + 3211TIP3 H232193 6.945 1.809 7.518 0.0391 0.2444 -1.0523 + 3212TIP3 OH232194 3.851 0.724 2.382 -0.1405 -0.5131 0.7109 + 3212TIP3 H132195 3.926 0.712 2.323 0.9335 1.8657 1.4956 + 3212TIP3 H232196 3.887 0.712 2.469 -1.4433 -2.6336 1.0412 + 3213TIP3 OH232197 2.926 5.246 8.084 -0.4976 -0.1227 0.4236 + 3213TIP3 H132198 2.911 5.313 8.017 -0.3564 1.4870 1.9037 + 3213TIP3 H232199 2.875 5.277 8.160 0.3931 -1.1508 1.4810 + 3214TIP3 OH232200 3.662 1.573 0.982 -0.7387 -0.2909 0.0858 + 3214TIP3 H132201 3.700 1.585 1.069 -1.5869 1.2881 0.2955 + 3214TIP3 H232202 3.639 1.662 0.954 0.3036 -0.6570 -2.1424 + 3215TIP3 OH232203 6.647 4.423 1.648 0.0159 0.1140 0.0460 + 3215TIP3 H132204 6.641 4.519 1.648 0.1248 0.1632 1.7975 + 3215TIP3 H232205 6.646 4.399 1.556 -2.2237 1.6519 -0.4251 + 3216TIP3 OH232206 2.024 5.148 0.186 0.3238 -0.1550 -0.2317 + 3216TIP3 H132207 2.085 5.161 0.258 0.3871 -1.4275 -0.0278 + 3216TIP3 H232208 1.939 5.134 0.227 -0.5855 3.4322 -0.5496 + 3217TIP3 OH232209 3.658 4.903 0.996 0.0464 0.2438 0.3261 + 3217TIP3 H132210 3.650 4.888 1.090 1.2769 -1.4496 0.2009 + 3217TIP3 H232211 3.572 4.878 0.960 -0.8816 2.1526 1.0802 + 3218TIP3 OH232212 7.445 6.244 0.067 -0.3648 0.2221 0.2966 + 3218TIP3 H132213 7.406 6.270 0.151 -1.3982 -0.5103 0.0540 + 3218TIP3 H232214 7.534 6.281 0.070 -0.5781 0.6869 1.4683 + 3219TIP3 OH232215 3.760 6.612 2.124 -0.2236 -0.3033 0.3747 + 3219TIP3 H132216 3.809 6.687 2.159 0.0518 -0.6503 0.7458 + 3219TIP3 H232217 3.706 6.649 2.055 1.7020 -0.1592 -1.1464 + 3220TIP3 OH232218 4.861 4.062 2.299 0.0999 0.1993 0.6602 + 3220TIP3 H132219 4.891 3.973 2.283 1.0156 0.7180 -0.6802 + 3220TIP3 H232220 4.784 4.073 2.244 0.7891 0.6508 -0.2389 + 3221TIP3 OH232221 2.783 2.155 7.440 -0.3379 -0.4795 0.7442 + 3221TIP3 H132222 2.696 2.150 7.400 -0.3136 1.5293 0.3226 + 3221TIP3 H232223 2.844 2.144 7.368 -0.1991 -2.3491 1.1079 + 3222TIP3 OH232224 3.278 2.334 0.173 0.3730 -0.0648 0.4412 + 3222TIP3 H132225 3.356 2.290 0.206 0.7366 -1.5261 -2.1101 + 3222TIP3 H232226 3.214 2.327 0.244 2.0554 -0.1778 1.9995 + 3223TIP3 OH232227 1.962 3.988 7.624 0.8461 -0.5286 0.5250 + 3223TIP3 H132228 2.033 4.036 7.666 0.7543 1.5285 -1.4776 + 3223TIP3 H232229 1.885 4.007 7.678 1.1003 0.4374 0.5662 + 3224TIP3 OH232230 4.211 5.630 10.072 0.6474 0.6653 0.0208 + 3224TIP3 H132231 4.176 5.554 10.118 1.7462 -0.3230 -0.7056 + 3224TIP3 H232232 4.296 5.600 10.039 0.6117 1.8584 -1.2246 + 3225TIP3 OH232233 3.135 5.419 2.379 -0.5091 0.5054 0.3788 + 3225TIP3 H132234 3.047 5.382 2.378 0.1845 -1.2350 -0.1572 + 3225TIP3 H232235 3.175 5.385 2.460 -0.4901 1.7653 0.9298 + 3226TIP3 OH232236 3.408 4.375 9.868 0.6546 -0.0908 0.5020 + 3226TIP3 H132237 3.491 4.421 9.878 0.6187 0.9292 -2.8107 + 3226TIP3 H232238 3.429 4.302 9.809 -0.4010 -1.1112 1.3560 + 3227TIP3 OH232239 6.722 4.411 7.294 -0.2043 0.5702 -0.0522 + 3227TIP3 H132240 6.779 4.455 7.231 -1.5128 -0.6200 -2.1931 + 3227TIP3 H232241 6.660 4.478 7.321 -0.0607 0.9259 -0.5811 + 3228TIP3 OH232242 6.870 4.084 9.369 0.0332 0.0394 -0.0026 + 3228TIP3 H132243 6.910 4.027 9.303 -1.4643 -0.2220 -0.7421 + 3228TIP3 H232244 6.782 4.049 9.380 0.0604 0.4560 1.7269 + 3229TIP3 OH232245 5.915 0.227 9.680 -0.0360 -0.2605 -0.4487 + 3229TIP3 H132246 5.876 0.254 9.764 -2.1931 -4.2070 0.0531 + 3229TIP3 H232247 6.005 0.204 9.702 -0.5991 -1.3261 0.8533 + 3230TIP3 OH232248 6.327 1.708 9.269 -0.1047 -0.3410 -0.3459 + 3230TIP3 H132249 6.343 1.614 9.284 0.0789 -0.0019 2.0162 + 3230TIP3 H232250 6.407 1.750 9.300 -0.6702 0.6758 -0.2440 + 3231TIP3 OH232251 1.722 4.549 2.049 0.4603 -1.0002 0.1064 + 3231TIP3 H132252 1.671 4.630 2.047 0.8616 -0.7527 -0.2860 + 3231TIP3 H232253 1.785 4.561 2.120 1.0920 -0.6030 -0.4995 + 3232TIP3 OH232254 7.509 2.656 1.179 -0.1599 -0.1027 -0.3798 + 3232TIP3 H132255 7.566 2.719 1.224 0.2512 -0.6361 -0.1345 + 3232TIP3 H232256 7.555 2.637 1.097 0.5259 -1.2867 0.2636 + 3233TIP3 OH232257 0.129 6.419 0.186 -0.1616 0.0278 -0.3244 + 3233TIP3 H132258 0.185 6.446 0.113 1.8543 -2.8430 -0.0165 + 3233TIP3 H232259 0.102 6.501 0.227 1.1414 1.6360 -2.4688 + 3234TIP3 OH232260 1.974 0.193 3.221 0.8507 0.1943 -0.4376 + 3234TIP3 H132261 2.011 0.126 3.279 -1.1590 -1.1817 -0.6526 + 3234TIP3 H232262 1.918 0.144 3.161 -0.5654 2.0578 -0.7107 + 3235TIP3 OH232263 0.814 2.881 1.577 0.2793 -0.9971 -0.1136 + 3235TIP3 H132264 0.841 2.941 1.507 -0.4165 -0.6838 -0.1213 + 3235TIP3 H232265 0.878 2.810 1.573 0.3696 -0.8860 -0.9428 + 3236TIP3 OH232266 6.932 2.047 0.597 0.4321 -0.0532 0.0769 + 3236TIP3 H132267 6.901 2.091 0.518 1.0205 -1.1701 -0.8033 + 3236TIP3 H232268 6.859 2.054 0.658 -0.0397 0.8038 -0.5599 + 3237TIP3 OH232269 3.711 0.497 8.145 -0.2883 0.1475 -0.0709 + 3237TIP3 H132270 3.753 0.412 8.135 1.0498 0.8479 -0.6066 + 3237TIP3 H232271 3.621 0.482 8.117 0.5731 -0.5282 -2.7404 + 3238TIP3 OH232272 4.990 1.262 1.054 0.5547 -0.4184 0.0960 + 3238TIP3 H132273 5.082 1.242 1.071 0.6572 0.9993 1.4344 + 3238TIP3 H232274 4.992 1.347 1.011 -0.1546 -0.2499 0.3981 + 3239TIP3 OH232275 7.251 6.872 1.738 0.6438 -0.3319 -0.2571 + 3239TIP3 H132276 7.340 6.838 1.751 0.9265 0.9479 1.5760 + 3239TIP3 H232277 7.250 6.955 1.786 -1.5911 -0.3813 -0.1210 + 3240TIP3 OH232278 4.208 4.917 0.031 0.3311 0.4612 -0.4548 + 3240TIP3 H132279 4.127 4.945 0.073 1.2808 1.6037 0.7058 + 3240TIP3 H232280 4.195 4.938 -0.061 -1.4001 -1.1392 -0.6309 + 3241TIP3 OH232281 5.986 5.910 7.082 -0.4540 -0.4722 0.4611 + 3241TIP3 H132282 5.892 5.894 7.089 -0.7188 0.8968 0.1982 + 3241TIP3 H232283 5.996 6.004 7.098 0.7399 -0.3762 -0.7005 + 3242TIP3 OH232284 3.335 0.643 7.460 0.1901 0.1306 0.2702 + 3242TIP3 H132285 3.370 0.597 7.384 -0.6573 1.3519 -0.9192 + 3242TIP3 H232286 3.312 0.730 7.426 -1.2914 0.3172 1.6482 + 3243TIP3 OH232287 1.228 6.338 0.805 0.7341 -0.3343 0.5094 + 3243TIP3 H132288 1.273 6.308 0.884 0.7972 -0.7325 0.3271 + 3243TIP3 H232289 1.221 6.259 0.751 -0.3099 -0.3183 0.5903 + 3244TIP3 OH232290 0.230 4.163 2.675 0.2732 0.5846 0.3410 + 3244TIP3 H132291 0.178 4.093 2.715 -3.8260 2.3811 -1.2076 + 3244TIP3 H232292 0.243 4.226 2.745 2.9365 -1.0194 1.4285 + 3245TIP3 OH232293 7.330 6.524 0.729 -0.7366 0.2369 0.4927 + 3245TIP3 H132294 7.294 6.475 0.655 0.7431 0.8406 -0.6640 + 3245TIP3 H232295 7.385 6.461 0.775 -1.6200 -0.1254 1.0825 + 3246TIP3 OH232296 4.489 1.799 8.012 0.4870 0.2062 -0.6711 + 3246TIP3 H132297 4.575 1.779 7.976 1.6593 0.3538 1.8666 + 3246TIP3 H232298 4.472 1.729 8.075 -0.3903 1.1738 0.2099 + 3247TIP3 OH232299 1.944 0.462 7.280 0.3412 -0.3511 0.0241 + 3247TIP3 H132300 1.959 0.415 7.198 -1.1807 -1.5433 0.3848 + 3247TIP3 H232301 1.850 0.455 7.295 0.7078 -1.1423 2.4025 + 3248TIP3 OH232302 7.208 1.424 0.783 -0.2955 -0.5874 0.3861 + 3248TIP3 H132303 7.227 1.337 0.818 0.5940 -0.1730 0.9527 + 3248TIP3 H232304 7.280 1.442 0.722 -0.4962 -0.2556 0.2430 + 3249TIP3 OH232305 6.890 0.676 0.092 0.3055 0.8869 -0.3893 + 3249TIP3 H132306 6.843 0.675 0.008 -0.4001 -1.4788 -0.0236 + 3249TIP3 H232307 6.981 0.656 0.070 0.5181 2.1455 -0.7452 + 3250TIP3 OH232308 6.023 7.419 7.758 -0.2545 0.4882 -0.3609 + 3250TIP3 H132309 6.015 7.339 7.810 -2.9144 0.5421 -0.5748 + 3250TIP3 H232310 6.077 7.394 7.683 -1.3397 -1.2313 -0.6114 + 3251TIP3 OH232311 3.173 4.021 8.167 0.3003 0.2816 -0.1584 + 3251TIP3 H132312 3.234 4.065 8.226 -0.2996 2.8895 -1.3654 + 3251TIP3 H232313 3.108 3.981 8.225 1.5989 -0.1773 1.0323 + 3252TIP3 OH232314 3.082 4.556 7.168 -0.4212 0.7840 -0.1612 + 3252TIP3 H132315 3.075 4.525 7.078 -0.0836 0.6507 -0.1456 + 3252TIP3 H232316 3.146 4.497 7.209 -1.6654 -0.0866 0.5823 + 3253TIP3 OH232317 7.397 6.072 2.254 -0.1846 -0.2528 -0.4215 + 3253TIP3 H132318 7.438 6.025 2.327 -2.5273 0.2633 1.3256 + 3253TIP3 H232319 7.454 6.052 2.179 1.4081 -2.1683 1.1518 + 3254TIP3 OH232320 0.093 3.121 10.080 0.2424 0.2761 -0.3268 + 3254TIP3 H132321 0.087 3.039 10.031 0.4870 -0.1835 0.3897 + 3254TIP3 H232322 0.184 3.149 10.069 0.7417 -0.6545 1.1189 + 3255TIP3 OH232323 6.598 2.534 9.300 0.1835 0.0956 0.3736 + 3255TIP3 H132324 6.598 2.629 9.306 -0.0976 0.1248 -0.0577 + 3255TIP3 H232325 6.510 2.508 9.326 0.0717 -0.0071 -0.1044 + 3256TIP3 OH232326 6.370 6.267 0.423 -0.7010 -0.3503 -0.1922 + 3256TIP3 H132327 6.396 6.275 0.331 0.4702 1.4786 0.2589 + 3256TIP3 H232328 6.306 6.337 0.436 -2.2103 -1.6819 0.0036 + 3257TIP3 OH232329 7.029 0.899 8.398 0.2776 -0.4266 -0.2117 + 3257TIP3 H132330 7.092 0.953 8.349 1.1077 0.1841 1.4221 + 3257TIP3 H232331 7.035 0.933 8.488 -2.0472 -0.7014 0.0933 + 3258TIP3 OH232332 1.956 5.217 7.374 -0.2820 -1.1210 -0.1831 + 3258TIP3 H132333 2.012 5.258 7.308 -2.4426 2.2780 -0.0969 + 3258TIP3 H232334 1.929 5.134 7.334 0.1366 -0.1413 -2.6693 + 3259TIP3 OH232335 1.549 4.186 1.700 -0.2044 -0.2219 -0.4378 + 3259TIP3 H132336 1.511 4.146 1.779 -0.4105 0.2493 -0.2918 + 3259TIP3 H232337 1.591 4.266 1.732 0.3841 -0.4225 -0.6940 + 3260TIP3 OH232338 0.133 3.484 10.075 -0.2156 -0.2603 -0.1245 + 3260TIP3 H132339 0.173 3.411 10.122 0.9028 -0.4116 -1.2717 + 3260TIP3 H232340 0.136 3.556 10.137 -0.9434 -1.0514 0.8709 + 3261TIP3 OH232341 5.932 4.995 3.550 0.2752 -0.6914 0.4834 + 3261TIP3 H132342 5.892 4.983 3.636 0.5445 0.4323 0.7870 + 3261TIP3 H232343 6.025 5.007 3.569 0.5383 -1.7375 -0.0851 + 3262TIP3 OH232344 6.920 4.147 7.217 0.2628 0.7440 -0.2881 + 3262TIP3 H132345 6.928 4.069 7.162 1.6507 1.0862 -0.6293 + 3262TIP3 H232346 6.831 4.179 7.202 -0.3370 -0.7954 -0.0946 + 3263TIP3 OH232347 7.289 1.121 0.584 0.3213 0.1818 0.5245 + 3263TIP3 H132348 7.325 1.078 0.661 -0.5460 -0.3164 0.6617 + 3263TIP3 H232349 7.358 1.112 0.517 0.5116 -0.6230 0.8173 + 3264TIP3 OH232350 5.324 3.855 0.758 0.0770 0.2167 -0.7425 + 3264TIP3 H132351 5.325 3.929 0.696 2.9527 0.9169 -0.0268 + 3264TIP3 H232352 5.345 3.779 0.704 -0.3338 0.3321 -1.0717 + 3265TIP3 OH232353 5.064 7.164 1.408 -0.3833 0.6907 0.0962 + 3265TIP3 H132354 5.157 7.143 1.405 -0.3918 0.7761 -0.8910 + 3265TIP3 H232355 5.023 7.106 1.344 -1.1449 0.0528 1.1205 + 3266TIP3 OH232356 2.445 5.686 2.931 -0.5356 -0.1553 0.7017 + 3266TIP3 H132357 2.388 5.678 3.008 -1.0950 -0.3264 0.2841 + 3266TIP3 H232358 2.385 5.675 2.856 0.1398 -1.0083 0.2572 + 3267TIP3 OH232359 7.291 5.986 9.739 0.0307 0.1895 0.2998 + 3267TIP3 H132360 7.355 5.916 9.752 -0.6718 -0.5950 -0.3030 + 3267TIP3 H232361 7.276 5.986 9.644 -0.7815 0.4221 0.4209 + 3268TIP3 OH232362 7.354 2.141 2.367 0.2798 0.0348 -0.8563 + 3268TIP3 H132363 7.307 2.068 2.326 -1.1221 0.5948 -0.3027 + 3268TIP3 H232364 7.313 2.150 2.453 1.1747 0.7891 -0.4949 + 3269TIP3 OH232365 4.011 6.481 7.325 -0.2741 0.3910 0.5653 + 3269TIP3 H132366 3.931 6.504 7.372 -0.7877 -0.7402 0.2683 + 3269TIP3 H232367 4.017 6.545 7.255 -0.7147 0.7114 0.8129 + 3270TIP3 OH232368 6.407 7.493 2.621 -0.3762 0.3277 0.6674 + 3270TIP3 H132369 6.493 7.534 2.633 -0.0150 0.1174 -0.9000 + 3270TIP3 H232370 6.427 7.412 2.573 -1.4657 0.4584 -0.0355 + 3271TIP3 OH232371 3.231 2.879 1.227 0.0097 0.7074 -0.1138 + 3271TIP3 H132372 3.166 2.945 1.253 0.6073 0.9579 0.8140 + 3271TIP3 H232373 3.191 2.796 1.251 0.2553 0.8959 1.0038 + 3272TIP3 OH232374 1.302 4.293 1.901 0.3219 0.3011 0.2559 + 3272TIP3 H132375 1.249 4.372 1.886 -0.8471 -0.5743 -0.4697 + 3272TIP3 H232376 1.391 4.319 1.877 -0.0310 1.4133 0.0803 + 3273TIP3 OH232377 2.185 4.881 9.556 0.1665 -0.0926 0.1442 + 3273TIP3 H132378 2.278 4.862 9.563 0.3071 0.5477 0.0031 + 3273TIP3 H232379 2.178 4.975 9.568 -0.4416 -0.1116 -0.0324 + 3274TIP3 OH232380 0.666 6.476 1.247 -0.1512 0.2384 -0.0107 + 3274TIP3 H132381 0.691 6.535 1.176 -0.3253 0.2784 -0.0387 + 3274TIP3 H232382 0.714 6.395 1.229 -1.6548 -0.4409 -1.2555 + 3275TIP3 OH232383 4.014 3.076 9.762 -0.5767 -0.3173 0.2604 + 3275TIP3 H132384 3.994 3.169 9.769 1.3890 0.0717 1.5743 + 3275TIP3 H232385 3.950 3.034 9.819 -2.0359 0.0821 -1.0062 + 3276TIP3 OH232386 0.298 1.882 8.169 0.3915 0.7837 0.7965 + 3276TIP3 H132387 0.373 1.903 8.225 0.3951 1.8170 0.4199 + 3276TIP3 H232388 0.319 1.795 8.134 1.7061 1.2942 0.2288 + 3277TIP3 OH232389 1.101 3.801 6.965 0.1060 0.0178 0.0123 + 3277TIP3 H132390 1.025 3.813 7.022 0.5244 -0.9865 0.8101 + 3277TIP3 H232391 1.114 3.707 6.961 0.3235 0.0885 -1.4548 + 3278TIP3 OH232392 5.958 2.757 3.144 0.4153 -0.0403 0.5440 + 3278TIP3 H132393 6.012 2.769 3.222 1.1225 -1.0037 0.2255 + 3278TIP3 H232394 5.906 2.678 3.163 -1.5417 1.3281 1.1868 + 3279TIP3 OH232395 2.325 1.631 1.351 -0.1115 0.1939 0.5543 + 3279TIP3 H132396 2.412 1.594 1.337 1.0472 1.2728 3.9565 + 3279TIP3 H232397 2.271 1.557 1.376 0.3175 -0.1869 0.3709 + 3280TIP3 OH232398 2.487 6.009 8.854 0.4587 -0.0751 -0.1739 + 3280TIP3 H132399 2.465 5.917 8.866 -1.2146 0.1379 -1.2660 + 3280TIP3 H232400 2.559 6.025 8.915 0.1903 -1.8765 0.6684 + 3281TIP3 OH232401 4.326 1.703 9.747 0.0776 -0.3926 0.2465 + 3281TIP3 H132402 4.278 1.621 9.757 0.3284 -0.6805 -0.7602 + 3281TIP3 H232403 4.322 1.745 9.833 -3.2460 0.3194 -0.1306 + 3282TIP3 OH232404 0.735 2.283 3.116 -0.4878 -0.5842 0.0416 + 3282TIP3 H132405 0.691 2.216 3.170 -0.9236 1.3349 2.2190 + 3282TIP3 H232406 0.828 2.263 3.125 -0.6291 -1.2139 0.2100 + 3283TIP3 OH232407 2.153 0.493 7.734 -0.6503 0.0111 0.6526 + 3283TIP3 H132408 2.144 0.579 7.694 -0.0463 -0.5935 -0.8751 + 3283TIP3 H232409 2.071 0.448 7.713 -1.9224 0.8639 3.3162 + 3284TIP3 OH232410 1.673 3.876 9.207 -0.0220 0.2692 -0.0899 + 3284TIP3 H132411 1.627 3.818 9.268 -0.7854 -0.3775 -1.2380 + 3284TIP3 H232412 1.746 3.911 9.258 0.6919 -1.9894 0.5405 + 3285TIP3 OH232413 4.980 6.111 0.831 0.5936 -0.2467 -0.0062 + 3285TIP3 H132414 5.055 6.095 0.889 0.3835 -1.7320 -0.1176 + 3285TIP3 H232415 4.990 6.047 0.761 -1.8985 -1.9675 1.0708 + 3286TIP3 OH232416 0.265 7.130 9.615 -0.3165 -0.3587 -0.4579 + 3286TIP3 H132417 0.300 7.182 9.543 -1.3256 -1.3067 -1.6653 + 3286TIP3 H232418 0.182 7.173 9.637 0.0255 -0.0246 0.2155 + 3287TIP3 OH232419 6.023 4.158 0.945 0.1334 0.1213 0.1750 + 3287TIP3 H132420 6.045 4.250 0.955 2.0480 -0.2524 -0.0979 + 3287TIP3 H232421 6.018 4.145 0.850 -0.3533 -0.0096 0.2173 + 3288TIP3 OH232422 6.510 4.290 0.511 -0.0868 0.4226 0.2468 + 3288TIP3 H132423 6.462 4.368 0.538 0.9815 1.4006 -0.6010 + 3288TIP3 H232424 6.543 4.311 0.424 1.1722 -0.5499 0.4611 + 3289TIP3 OH232425 6.112 7.147 1.340 0.3206 0.0809 0.4063 + 3289TIP3 H132426 6.148 7.227 1.302 2.4160 -0.7002 0.6266 + 3289TIP3 H232427 6.188 7.100 1.375 -0.7805 -2.1445 0.0414 + 3290TIP3 OH232428 1.071 6.797 1.806 -0.3420 -0.4398 -0.0513 + 3290TIP3 H132429 1.024 6.832 1.730 -1.4099 0.7238 1.0665 + 3290TIP3 H232430 1.012 6.731 1.843 -0.8300 0.5094 0.9451 + 3291TIP3 OH232431 5.450 3.069 0.699 -0.3131 -0.4098 0.0694 + 3291TIP3 H132432 5.466 3.014 0.622 -2.3800 -0.1195 -0.6319 + 3291TIP3 H232433 5.534 3.071 0.745 0.5517 -1.8816 -1.3376 + 3292TIP3 OH232434 6.409 4.553 8.061 0.4185 -0.6863 0.7235 + 3292TIP3 H132435 6.470 4.598 8.119 0.7996 -0.9904 0.5652 + 3292TIP3 H232436 6.391 4.470 8.104 -1.2823 0.1101 1.6460 + 3293TIP3 OH232437 6.751 3.861 0.187 0.0261 0.0544 0.2284 + 3293TIP3 H132438 6.737 3.809 0.266 -0.6040 0.5341 0.4455 + 3293TIP3 H232439 6.664 3.894 0.165 -0.1547 -1.5768 -1.7389 + 3294TIP3 OH232440 3.989 1.986 0.244 0.4112 -0.1867 0.5222 + 3294TIP3 H132441 4.024 1.928 0.175 -1.5646 -1.6056 0.6108 + 3294TIP3 H232442 3.920 2.036 0.200 0.6420 0.5375 0.9721 + 3295TIP3 OH232443 6.466 0.485 7.656 -0.1169 0.0753 -0.2831 + 3295TIP3 H132444 6.528 0.452 7.591 -0.8257 1.6438 -1.8338 + 3295TIP3 H232445 6.422 0.558 7.613 0.2038 1.9803 2.3733 + 3296TIP3 OH232446 6.214 6.603 3.012 -0.3273 -0.2672 -0.3620 + 3296TIP3 H132447 6.245 6.544 2.943 -4.4329 -0.8261 -2.0132 + 3296TIP3 H232448 6.181 6.544 3.080 -0.5391 0.1807 -0.0759 + 3297TIP3 OH232449 6.574 7.498 7.749 0.0924 0.4344 -0.2852 + 3297TIP3 H132450 6.505 7.561 7.728 -0.9852 -0.2711 1.0169 + 3297TIP3 H232451 6.576 7.439 7.673 -2.1377 -0.7011 0.4438 + 3298TIP3 OH232452 7.287 1.368 2.729 -0.5734 -0.2394 0.1887 + 3298TIP3 H132453 7.221 1.402 2.789 -0.4685 -0.1235 0.2383 + 3298TIP3 H232454 7.358 1.336 2.785 -0.3727 0.0827 0.1203 + 3299TIP3 OH232455 3.217 1.517 8.488 -0.1268 -0.4057 0.4016 + 3299TIP3 H132456 3.174 1.475 8.563 -0.9479 0.6446 0.5564 + 3299TIP3 H232457 3.216 1.610 8.510 0.6043 -0.1882 -0.4374 + 3300TIP3 OH232458 1.401 0.849 1.980 -0.2977 -0.2670 -0.5200 + 3300TIP3 H132459 1.354 0.838 2.063 0.0102 0.3483 -0.2591 + 3300TIP3 H232460 1.363 0.928 1.941 -0.4713 -0.5755 -0.9912 + 3301TIP3 OH232461 0.708 3.648 7.408 0.1924 -0.4344 -0.2456 + 3301TIP3 H132462 0.732 3.681 7.494 1.6913 0.7064 -1.0455 + 3301TIP3 H232463 0.791 3.647 7.359 -0.9236 0.9305 -2.2877 + 3302TIP3 OH232464 5.057 6.337 1.087 -0.0438 0.2879 -0.2128 + 3302TIP3 H132465 5.089 6.423 1.058 -1.8480 1.3167 0.6343 + 3302TIP3 H232466 4.979 6.321 1.034 0.8079 -1.3234 -1.0327 + 3303TIP3 OH232467 2.362 7.389 2.392 0.9167 -0.0888 -0.3442 + 3303TIP3 H132468 2.448 7.352 2.372 0.6696 0.0604 -1.7431 + 3303TIP3 H232469 2.364 7.476 2.353 0.0988 -0.1227 -0.4699 + 3304TIP3 OH232470 2.633 6.689 7.465 0.2843 -0.2121 -0.3433 + 3304TIP3 H132471 2.549 6.715 7.504 0.9006 1.2214 0.0749 + 3304TIP3 H232472 2.633 6.731 7.379 0.7671 0.1523 -0.1643 + 3305TIP3 OH232473 3.692 5.727 0.301 -0.5675 0.0662 -0.5998 + 3305TIP3 H132474 3.753 5.799 0.320 0.0240 -0.5860 0.0486 + 3305TIP3 H232475 3.618 5.769 0.259 -0.6281 1.1912 0.5742 + 3306TIP3 OH232476 4.549 4.774 2.035 0.1993 -0.6576 0.5128 + 3306TIP3 H132477 4.633 4.737 2.008 0.7741 0.8339 0.1215 + 3306TIP3 H232478 4.538 4.851 1.979 0.4428 1.3969 3.1001 + 3307TIP3 OH232479 3.177 3.076 0.316 -0.0082 -0.1080 0.1832 + 3307TIP3 H132480 3.100 3.049 0.366 -0.9072 0.3553 -0.9306 + 3307TIP3 H232481 3.209 3.154 0.363 -0.8896 0.3685 0.0128 + 3308TIP3 OH232482 5.621 7.370 9.221 0.2693 -0.3966 0.2532 + 3308TIP3 H132483 5.658 7.284 9.203 -0.5694 -0.7018 -0.0749 + 3308TIP3 H232484 5.530 7.363 9.194 -0.1088 0.2438 1.2893 + 3309TIP3 OH232485 3.477 6.705 8.574 0.5733 0.2495 0.1259 + 3309TIP3 H132486 3.517 6.754 8.646 0.1652 -0.3807 0.7826 + 3309TIP3 H232487 3.393 6.750 8.558 0.2278 -0.1953 0.6861 + 3310TIP3 OH232488 0.907 4.743 0.341 0.2262 -0.3547 0.6631 + 3310TIP3 H132489 0.973 4.808 0.317 -0.8040 -0.1493 -1.8614 + 3310TIP3 H232490 0.906 4.681 0.269 -1.2069 -1.2618 1.4054 + 3311TIP3 OH232491 5.605 2.685 1.587 0.2177 0.0092 -1.0781 + 3311TIP3 H132492 5.640 2.659 1.672 -0.2196 1.2187 -0.5179 + 3311TIP3 H232493 5.510 2.681 1.597 0.1512 -1.1007 -1.9219 + 3312TIP3 OH232494 1.183 0.217 2.774 0.6772 0.0406 -0.0827 + 3312TIP3 H132495 1.202 0.127 2.803 -1.1166 -0.0639 0.9066 + 3312TIP3 H232496 1.167 0.209 2.680 0.8966 -0.6216 -0.0668 + 3313TIP3 OH232497 2.308 5.686 1.387 -0.0980 -0.2769 0.2751 + 3313TIP3 H132498 2.243 5.706 1.454 -0.2947 -0.6904 0.2130 + 3313TIP3 H232499 2.346 5.771 1.364 1.0036 -0.2488 1.9431 + 3314TIP3 OH232500 3.651 5.960 8.770 0.1821 -0.4785 1.1142 + 3314TIP3 H132501 3.716 6.027 8.750 0.9589 -1.5806 -0.2355 + 3314TIP3 H232502 3.568 6.008 8.774 -0.1689 0.1676 -4.7920 + 3315TIP3 OH232503 7.480 6.447 9.375 -0.1703 -0.1929 0.0794 + 3315TIP3 H132504 7.572 6.435 9.397 -0.3786 -1.2034 0.4395 + 3315TIP3 H232505 7.462 6.538 9.397 1.4595 0.9432 -2.7150 + 3316TIP3 OH232506 1.445 3.555 0.476 -0.3986 -0.3011 0.4227 + 3316TIP3 H132507 1.381 3.578 0.544 -1.6365 0.2701 -0.8938 + 3316TIP3 H232508 1.394 3.507 0.411 0.4775 0.2897 -0.7362 + 3317TIP3 OH232509 4.343 1.529 1.432 -0.1608 0.0830 -0.3228 + 3317TIP3 H132510 4.380 1.458 1.484 2.3246 0.1830 -1.7861 + 3317TIP3 H232511 4.382 1.609 1.468 -0.0991 0.3441 -0.9440 + 3318TIP3 OH232512 6.269 1.434 2.694 0.8012 0.1374 -0.4804 + 3318TIP3 H132513 6.296 1.491 2.622 -1.9626 -0.8412 -2.4805 + 3318TIP3 H232514 6.211 1.370 2.653 0.5902 -1.6706 2.3555 + 3319TIP3 OH232515 0.969 3.451 2.636 0.3496 -0.2952 0.3536 + 3319TIP3 H132516 1.030 3.382 2.663 -0.4793 -1.4912 -0.7349 + 3319TIP3 H232517 0.888 3.430 2.683 0.4203 0.6384 0.9190 + 3320TIP3 OH232518 4.120 0.515 8.955 -0.7565 -0.4816 0.5344 + 3320TIP3 H132519 4.164 0.493 9.037 -0.0757 0.0231 0.3173 + 3320TIP3 H232520 4.039 0.558 8.982 -0.0091 0.7144 0.9566 + 3321TIP3 OH232521 3.081 0.406 9.004 0.0919 -0.2131 -0.7436 + 3321TIP3 H132522 3.113 0.448 9.084 -3.1356 1.9111 -0.3684 + 3321TIP3 H232523 3.141 0.436 8.936 1.2611 0.2539 0.4379 + 3322TIP3 OH232524 6.301 0.884 9.866 -0.6084 0.6661 -0.4379 + 3322TIP3 H132525 6.311 0.799 9.909 1.3139 0.4708 -1.1767 + 3322TIP3 H232526 6.252 0.866 9.786 -1.6932 0.5708 0.2202 + 3323TIP3 OH232527 0.608 5.402 9.400 0.1723 0.5775 0.2578 + 3323TIP3 H132528 0.561 5.442 9.473 -1.6171 0.2127 -0.6240 + 3323TIP3 H232529 0.652 5.475 9.357 -0.2513 1.0671 0.6401 + 3324TIP3 OH232530 3.654 6.777 0.706 -0.5495 0.0854 -0.3993 + 3324TIP3 H132531 3.674 6.749 0.617 -0.1643 0.2465 -0.3630 + 3324TIP3 H232532 3.578 6.835 0.696 -2.0401 -1.7687 -0.3669 + 3325TIP3 OH232533 0.321 2.161 2.652 0.1401 -0.1163 -0.0259 + 3325TIP3 H132534 0.329 2.215 2.731 -3.0127 0.4677 -0.0082 + 3325TIP3 H232535 0.314 2.225 2.581 0.7773 -0.6275 -0.5668 + 3326TIP3 OH232536 3.652 4.551 0.277 0.1351 0.2240 0.3484 + 3326TIP3 H132537 3.668 4.491 0.205 -2.3302 0.0466 -0.1599 + 3326TIP3 H232538 3.710 4.625 0.261 2.0976 -1.2875 0.1284 + 3327TIP3 OH232539 7.467 0.448 9.664 1.1717 0.2194 0.0473 + 3327TIP3 H132540 7.487 0.354 9.667 0.3238 -0.0299 -1.2613 + 3327TIP3 H232541 7.542 0.487 9.618 1.5967 0.2165 0.7263 + 3328TIP3 OH232542 5.175 0.766 8.542 0.2162 0.1428 0.3602 + 3328TIP3 H132543 5.205 0.833 8.480 -1.4404 -0.0150 -0.6868 + 3328TIP3 H232544 5.137 0.816 8.614 -0.9915 0.3590 -0.4054 + 3329TIP3 OH232545 4.219 5.522 0.650 0.0837 0.0451 0.6608 + 3329TIP3 H132546 4.274 5.452 0.616 2.1529 0.9763 1.8824 + 3329TIP3 H232547 4.183 5.564 0.572 1.6077 -0.2429 -0.2382 + 3330TIP3 OH232548 5.562 2.300 1.959 -0.5262 0.1466 0.2873 + 3330TIP3 H132549 5.631 2.357 1.993 1.2885 -1.5524 -0.3896 + 3330TIP3 H232550 5.525 2.259 2.038 -0.7279 0.9760 0.6438 + 3331TIP3 OH232551 5.378 2.662 8.200 0.2015 0.0873 0.2131 + 3331TIP3 H132552 5.405 2.749 8.171 0.0375 -0.5728 -2.1388 + 3331TIP3 H232553 5.293 2.675 8.240 0.9815 1.2382 1.6048 + 3332TIP3 OH232554 0.599 6.361 0.849 0.5118 0.0116 0.4895 + 3332TIP3 H132555 0.513 6.395 0.823 0.8465 -0.9433 -2.2224 + 3332TIP3 H232556 0.623 6.302 0.778 3.8172 0.8770 0.7622 + 3333TIP3 OH232557 6.304 4.615 9.740 -0.4585 -0.0215 0.3982 + 3333TIP3 H132558 6.230 4.613 9.800 -0.4782 1.9980 0.5080 + 3333TIP3 H232559 6.380 4.627 9.797 -0.0185 -1.7878 0.2625 + 3334TIP3 OH232560 1.237 0.045 7.241 0.4131 -0.4437 -0.6453 + 3334TIP3 H132561 1.314 0.090 7.275 0.0666 -0.4729 0.1943 + 3334TIP3 H232562 1.172 0.052 7.311 0.0812 -1.5401 -0.8304 + 3335TIP3 OH232563 1.434 2.018 8.885 -0.3253 0.2016 0.0807 + 3335TIP3 H132564 1.358 2.018 8.826 -1.3726 0.9462 1.3828 + 3335TIP3 H232565 1.425 1.937 8.936 1.2887 -1.1157 -1.5817 + 3336TIP3 OH232566 5.206 7.001 8.455 -0.1903 -0.4586 -0.1945 + 3336TIP3 H132567 5.266 7.008 8.381 1.7847 -0.5619 1.3068 + 3336TIP3 H232568 5.200 7.090 8.490 3.0440 -1.0856 2.4927 + 3337TIP3 OH232569 1.829 0.974 2.203 -0.6150 0.0022 0.2304 + 3337TIP3 H132570 1.777 1.018 2.270 1.7099 -0.9864 2.9057 + 3337TIP3 H232571 1.883 1.043 2.165 -0.8390 0.3318 0.5091 + 3338TIP3 OH232572 3.139 5.650 8.725 -0.4218 0.2077 -0.1475 + 3338TIP3 H132573 3.102 5.580 8.671 0.6025 1.0038 -1.9874 + 3338TIP3 H232574 3.087 5.727 8.705 0.0160 0.5329 -0.0616 + 3339TIP3 OH232575 4.789 5.652 9.804 -0.0827 0.1343 -0.2643 + 3339TIP3 H132576 4.766 5.669 9.713 3.4112 1.9941 -0.9557 + 3339TIP3 H232577 4.727 5.705 9.855 -1.0739 0.3121 -1.6071 + 3340TIP3 OH232578 2.263 0.310 3.285 0.3845 0.0067 -0.6627 + 3340TIP3 H132579 2.327 0.377 3.309 -0.1276 -0.2306 1.5590 + 3340TIP3 H232580 2.312 0.227 3.292 -0.2389 -0.2190 1.5539 + 3341TIP3 OH232581 2.846 4.081 10.050 0.7508 0.1815 0.2413 + 3341TIP3 H132582 2.836 3.999 10.001 2.2500 0.0742 0.0589 + 3341TIP3 H232583 2.826 4.057 10.141 0.5916 -0.2590 0.0935 + 3342TIP3 OH232584 5.128 3.841 2.422 0.6856 1.0718 -0.3739 + 3342TIP3 H132585 5.115 3.907 2.490 2.1799 -0.2694 1.3203 + 3342TIP3 H232586 5.172 3.768 2.467 -1.3134 -1.3187 -2.0343 + 3343TIP3 OH232587 6.764 5.323 7.664 0.5166 0.2909 0.2043 + 3343TIP3 H132588 6.815 5.404 7.659 0.3380 0.3343 -1.1860 + 3343TIP3 H232589 6.780 5.279 7.580 -1.0014 -0.1380 0.1224 + 3344TIP3 OH232590 1.060 3.013 2.538 -0.2703 0.1906 -0.1670 + 3344TIP3 H132591 0.977 2.965 2.542 -0.3328 0.1391 -1.4582 + 3344TIP3 H232592 1.095 3.010 2.627 -1.2136 -0.5815 0.1881 + 3345TIP3 OH232593 3.981 5.783 0.019 0.0954 0.0149 0.1942 + 3345TIP3 H132594 4.052 5.720 0.006 -0.5749 -0.4866 -1.3188 + 3345TIP3 H232595 3.901 5.732 0.003 -0.4427 1.3358 -1.5616 + 3346TIP3 OH232596 4.224 2.714 7.872 0.0914 0.4005 0.0334 + 3346TIP3 H132597 4.151 2.772 7.852 -0.0795 0.2008 0.0685 + 3346TIP3 H232598 4.242 2.668 7.790 0.7484 1.0700 -0.2103 + 3347TIP3 OH232599 3.756 1.613 1.232 0.1118 -0.4421 0.1961 + 3347TIP3 H132600 3.678 1.611 1.288 0.6507 -0.6560 0.9430 + 3347TIP3 H232601 3.798 1.696 1.254 0.4789 -0.6612 0.3241 + 3348TIP3 OH232602 1.642 2.265 7.223 0.3185 -0.1406 0.4990 + 3348TIP3 H132603 1.652 2.341 7.165 2.0635 1.3069 2.5726 + 3348TIP3 H232604 1.559 2.226 7.196 -0.1512 1.9046 -1.3136 + 3349TIP3 OH232605 2.630 3.682 7.745 0.1732 0.2063 0.2471 + 3349TIP3 H132606 2.613 3.704 7.653 -0.3601 0.0548 0.3042 + 3349TIP3 H232607 2.714 3.724 7.765 -0.8304 2.2809 0.3790 + 3350TIP3 OH232608 4.125 5.289 7.448 -0.4959 0.5320 -0.0987 + 3350TIP3 H132609 4.161 5.377 7.458 0.3113 0.1131 0.8391 + 3350TIP3 H232610 4.132 5.271 7.354 2.2093 0.3229 0.0523 + 3351TIP3 OH232611 3.089 1.197 1.010 -0.2777 -0.2933 0.5009 + 3351TIP3 H132612 3.054 1.265 1.068 2.1647 -0.2674 2.0735 + 3351TIP3 H232613 3.184 1.212 1.009 0.0042 -1.6894 -1.7630 + 3352TIP3 OH232614 3.322 0.836 8.930 0.5820 0.4281 -0.2189 + 3352TIP3 H132615 3.399 0.789 8.960 0.1189 -1.9944 -2.5023 + 3352TIP3 H232616 3.354 0.897 8.864 0.8005 1.2434 0.6154 + 3353TIP3 OH232617 5.309 1.918 7.042 0.4893 0.3787 -0.2432 + 3353TIP3 H132618 5.309 1.928 6.947 -0.1567 -0.5933 -0.3632 + 3353TIP3 H232619 5.268 1.832 7.057 3.0590 -0.7583 0.7930 + 3354TIP3 OH232620 5.458 2.646 1.088 -0.4136 0.1596 -0.4511 + 3354TIP3 H132621 5.520 2.640 1.160 -2.3484 -1.6840 1.1902 + 3354TIP3 H232622 5.450 2.556 1.056 -1.2859 0.5791 -1.4665 + 3355TIP3 OH232623 0.584 5.355 8.671 0.0153 -0.4927 -0.7167 + 3355TIP3 H132624 0.560 5.272 8.713 1.4649 -1.1107 -1.0657 + 3355TIP3 H232625 0.504 5.408 8.676 -0.1649 -0.8679 1.9547 + 3356TIP3 OH232626 1.099 7.467 2.961 -0.7653 -0.3141 0.2426 + 3356TIP3 H132627 1.045 7.400 3.003 -0.4971 -2.2924 -2.2927 + 3356TIP3 H232628 1.152 7.419 2.897 1.6774 1.9762 0.3630 + 3357TIP3 OH232629 0.704 3.374 2.146 -0.5664 0.8789 0.2947 + 3357TIP3 H132630 0.775 3.368 2.211 -0.8513 3.3075 0.9293 + 3357TIP3 H232631 0.624 3.360 2.197 -0.6971 1.0661 0.1425 + 3358TIP3 OH232632 1.033 1.888 2.531 -0.5929 0.5459 -0.2924 + 3358TIP3 H132633 0.969 1.878 2.602 -0.0390 0.1841 0.1618 + 3358TIP3 H232634 1.055 1.798 2.507 0.0086 0.6685 -0.2061 + 3359TIP3 OH232635 3.127 1.166 8.443 0.0228 -0.3656 -0.1055 + 3359TIP3 H132636 3.107 1.227 8.372 2.7762 0.7195 -0.0731 + 3359TIP3 H232637 3.070 1.193 8.515 -1.2339 -0.0794 -1.1699 + 3360TIP3 OH232638 7.133 4.990 1.707 0.8809 -0.5698 0.0894 + 3360TIP3 H132639 7.163 5.055 1.771 1.8333 -0.6247 -0.2898 + 3360TIP3 H232640 7.154 5.028 1.622 0.3273 -0.8436 -0.1782 + 3361TIP3 OH232641 1.251 1.384 0.588 0.0324 0.0601 -0.2980 + 3361TIP3 H132642 1.208 1.310 0.631 1.9194 -0.8060 0.2260 + 3361TIP3 H232643 1.194 1.459 0.606 -1.8432 -1.2030 -0.6918 + 3362TIP3 OH232644 1.084 0.451 9.094 -0.0408 -0.4086 0.7324 + 3362TIP3 H132645 1.171 0.426 9.126 0.3177 0.1924 0.2523 + 3362TIP3 H232646 1.094 0.457 8.999 -0.4221 0.3305 0.7300 + 3363TIP3 OH232647 2.841 1.655 8.758 0.7584 -0.4957 -0.2475 + 3363TIP3 H132648 2.894 1.710 8.699 1.0513 -0.6659 -0.1437 + 3363TIP3 H232649 2.798 1.593 8.699 -0.0710 0.2324 -0.4404 + 3364TIP3 OH232650 2.751 5.895 8.460 -0.4795 0.6539 1.1755 + 3364TIP3 H132651 2.754 5.932 8.372 -0.4673 -1.8359 0.0440 + 3364TIP3 H232652 2.691 5.952 8.508 -0.9653 1.7266 -0.6216 + 3365TIP3 OH232653 3.836 6.248 8.461 -0.6677 -0.2214 0.4544 + 3365TIP3 H132654 3.867 6.157 8.453 0.2924 -0.0362 1.7282 + 3365TIP3 H232655 3.915 6.299 8.475 -1.1788 0.8717 -0.4977 + 3366TIP3 OH232656 4.167 7.266 9.445 -0.3527 -0.5029 -0.2518 + 3366TIP3 H132657 4.197 7.337 9.388 1.3000 0.5354 1.7955 + 3366TIP3 H232658 4.082 7.294 9.477 0.6523 1.0678 1.2230 + 3367TIP3 OH232659 3.403 2.637 8.268 0.0525 0.2554 0.1761 + 3367TIP3 H132660 3.353 2.597 8.339 0.1212 0.0005 0.0805 + 3367TIP3 H232661 3.376 2.590 8.189 -0.5487 1.0001 -0.0779 + 3368TIP3 OH232662 4.144 4.781 8.868 -0.0798 0.0527 -0.7597 + 3368TIP3 H132663 4.118 4.790 8.777 2.9704 -1.7046 -1.9293 + 3368TIP3 H232664 4.222 4.836 8.877 0.6335 -1.0689 0.2975 + 3369TIP3 OH232665 2.516 1.069 8.167 -0.5975 -0.0147 0.1154 + 3369TIP3 H132666 2.458 1.144 8.154 -0.3880 0.0810 -0.2895 + 3369TIP3 H232667 2.552 1.081 8.255 0.9504 1.4197 -0.6616 + 3370TIP3 OH232668 7.102 7.010 9.403 -0.6185 -0.1179 0.2758 + 3370TIP3 H132669 7.081 6.993 9.311 -2.1410 -0.0082 0.5682 + 3370TIP3 H232670 7.197 7.020 9.405 -0.4274 -1.3735 -1.0708 + 3371TIP3 OH232671 6.118 5.071 7.007 -0.6002 0.2136 -0.2144 + 3371TIP3 H132672 6.041 5.076 6.950 -0.8851 -0.3704 0.0969 + 3371TIP3 H232673 6.109 5.146 7.066 1.2851 2.6563 -2.7771 + 3372TIP3 OH232674 3.104 1.288 7.754 -0.0447 0.2841 0.4732 + 3372TIP3 H132675 3.043 1.342 7.805 -1.7561 -0.1673 -0.9875 + 3372TIP3 H232676 3.086 1.198 7.782 -1.0325 0.0264 -0.8823 + 3373TIP3 OH232677 3.920 3.946 1.956 -0.4320 -0.1906 0.1488 + 3373TIP3 H132678 3.880 3.893 2.025 0.7687 -0.8696 0.3409 + 3373TIP3 H232679 3.974 4.010 2.002 2.3730 -2.2190 -0.1272 + 3374TIP3 OH232680 0.834 5.073 2.222 0.3294 0.5168 -0.3916 + 3374TIP3 H132681 0.854 5.042 2.134 1.8742 2.9458 -1.0017 + 3374TIP3 H232682 0.746 5.109 2.214 -0.0585 -0.4406 -0.5807 + 3375TIP3 OH232683 4.242 0.703 9.449 -0.1449 0.1473 -0.0220 + 3375TIP3 H132684 4.281 0.747 9.374 -0.8628 1.1646 0.1818 + 3375TIP3 H232685 4.155 0.741 9.457 0.0260 0.2880 1.5013 + 3376TIP3 OH232686 2.525 7.513 1.191 -0.4625 0.0760 0.4995 + 3376TIP3 H132687 2.497 7.494 1.280 -2.6529 1.1206 0.1230 + 3376TIP3 H232688 2.535 7.608 1.189 0.4261 -0.0190 -0.1535 + 3377TIP3 OH232689 1.971 3.391 0.261 0.4329 0.0942 -0.3050 + 3377TIP3 H132690 1.928 3.458 0.208 -1.6695 -1.3279 -0.5084 + 3377TIP3 H232691 2.031 3.440 0.317 0.2990 1.9491 -1.6791 + 3378TIP3 OH232692 0.468 1.212 7.664 -0.1013 0.3251 -0.5027 + 3378TIP3 H132693 0.425 1.291 7.697 0.4509 0.3569 0.1539 + 3378TIP3 H232694 0.439 1.206 7.573 -1.4907 0.3382 -0.0866 + 3379TIP3 OH232695 6.288 5.723 1.055 -0.0876 -0.4989 0.0398 + 3379TIP3 H132696 6.209 5.775 1.062 0.3676 0.3751 -0.9814 + 3379TIP3 H232697 6.359 5.787 1.049 0.5551 -1.2331 -0.4750 + 3380TIP3 OH232698 6.325 6.938 7.735 0.3825 0.4179 0.2098 + 3380TIP3 H132699 6.395 6.957 7.798 -0.2981 2.5657 0.3978 + 3380TIP3 H232700 6.352 6.984 7.655 -0.0550 -0.0945 -0.2420 + 3381TIP3 OH232701 1.845 5.622 7.232 0.1025 0.2585 0.1334 + 3381TIP3 H132702 1.804 5.543 7.197 -2.4362 1.2876 0.5317 + 3381TIP3 H232703 1.932 5.624 7.192 -0.8165 -1.2153 -2.1849 + 3382TIP3 OH232704 1.692 7.531 10.037 0.0622 -0.9367 -0.4725 + 3382TIP3 H132705 1.615 7.586 10.023 -0.7443 -2.1261 -0.8657 + 3382TIP3 H232706 1.739 7.573 10.110 -1.6229 -0.8682 0.6284 + 3383TIP3 OH232707 4.933 3.577 7.220 -0.4319 0.7024 -0.0370 + 3383TIP3 H132708 4.959 3.662 7.256 -0.4559 -0.3287 2.7134 + 3383TIP3 H232709 5.014 3.526 7.220 -0.6430 0.3573 -0.5523 + 3384TIP3 OH232710 2.604 2.737 1.462 0.0395 -0.2245 -0.1466 + 3384TIP3 H132711 2.676 2.687 1.500 -0.4215 -1.3937 -0.7653 + 3384TIP3 H232712 2.532 2.675 1.457 -0.5840 0.5338 -0.8627 + 3385TIP3 OH232713 2.397 1.305 0.903 -0.1124 -0.1381 -0.2549 + 3385TIP3 H132714 2.317 1.270 0.863 0.7306 -0.4818 -1.7215 + 3385TIP3 H232715 2.464 1.239 0.884 0.9620 1.0882 -0.8833 + 3386TIP3 OH232716 3.437 4.812 9.620 0.0224 -0.2183 -0.4005 + 3386TIP3 H132717 3.425 4.820 9.526 0.8996 -0.0866 -0.5165 + 3386TIP3 H232718 3.457 4.901 9.650 -1.0145 -0.1205 0.0392 + 3387TIP3 OH232719 4.336 6.343 8.234 -0.2032 -0.6393 0.2475 + 3387TIP3 H132720 4.312 6.334 8.327 -0.8288 -0.9232 0.0575 + 3387TIP3 H232721 4.315 6.258 8.196 -0.5103 -0.3223 -0.2870 + 3388TIP3 OH232722 3.590 6.120 0.933 0.6782 0.4092 -0.4279 + 3388TIP3 H132723 3.551 6.042 0.974 1.7326 -0.1265 -0.4276 + 3388TIP3 H232724 3.530 6.191 0.956 -0.1043 -0.3326 -0.1152 + 3389TIP3 OH232725 1.579 5.040 2.200 -0.4825 0.2080 0.2622 + 3389TIP3 H132726 1.630 5.118 2.178 1.2167 -1.2985 -1.5906 + 3389TIP3 H232727 1.627 4.998 2.271 -2.0020 1.3290 2.0419 + 3390TIP3 OH232728 2.768 1.360 7.702 0.0811 0.5350 0.5254 + 3390TIP3 H132729 2.729 1.378 7.616 0.5458 0.5776 0.3214 + 3390TIP3 H232730 2.774 1.265 7.706 1.5138 0.5693 -0.1588 + 3391TIP3 OH232731 5.106 7.261 7.740 0.3835 0.1300 -0.0383 + 3391TIP3 H132732 5.014 7.237 7.733 0.3947 -0.5035 1.5109 + 3391TIP3 H232733 5.108 7.356 7.730 -0.1239 -0.0355 -2.3982 + 3392TIP3 OH232734 3.691 6.202 2.048 -0.0333 0.5116 0.4747 + 3392TIP3 H132735 3.646 6.213 2.131 0.6819 1.2815 0.7728 + 3392TIP3 H232736 3.641 6.255 1.986 -0.9876 -0.6275 0.2311 + 3393TIP3 OH232737 0.772 3.111 9.671 -0.0762 -0.1154 -0.7519 + 3393TIP3 H132738 0.745 3.170 9.741 2.0797 0.3162 -0.2017 + 3393TIP3 H232739 0.754 3.160 9.591 0.0149 0.5439 -0.3758 + 3394TIP3 OH232740 0.308 6.216 8.076 0.4021 -0.0598 0.5165 + 3394TIP3 H132741 0.245 6.286 8.095 0.8011 0.3268 0.4293 + 3394TIP3 H232742 0.272 6.173 7.998 0.7921 0.8492 -0.1862 + 3395TIP3 OH232743 3.541 4.072 2.413 0.0290 0.3438 -0.2387 + 3395TIP3 H132744 3.583 4.150 2.449 -0.5364 0.7386 -0.4113 + 3395TIP3 H232745 3.468 4.055 2.473 -0.0895 0.1904 -0.4245 + 3396TIP3 OH232746 0.695 6.367 7.273 -0.2120 -0.2910 -0.3139 + 3396TIP3 H132747 0.785 6.345 7.248 -0.3014 -1.1602 0.0760 + 3396TIP3 H232748 0.642 6.297 7.234 -0.7614 0.4179 -0.8459 + 3397TIP3 OH232749 3.046 4.322 2.272 0.2062 0.3111 -0.7086 + 3397TIP3 H132750 3.039 4.235 2.231 0.5457 0.2967 -0.7375 + 3397TIP3 H232751 2.995 4.379 2.215 -0.0206 0.1288 -0.6898 + 3398TIP3 OH232752 1.088 4.756 7.647 -0.7598 0.0718 -0.1311 + 3398TIP3 H132753 1.038 4.731 7.569 -1.4420 1.4823 -0.1777 + 3398TIP3 H232754 1.112 4.847 7.632 -0.8025 0.3264 1.2470 + 3399TIP3 OH232755 7.470 6.300 3.155 -0.5612 0.4418 -0.0403 + 3399TIP3 H132756 7.432 6.325 3.239 -0.1284 -0.5731 0.4661 + 3399TIP3 H232757 7.498 6.383 3.116 -2.4419 1.1311 -0.0241 + 3400TIP3 OH232758 1.297 6.495 1.069 -0.1386 0.1546 -0.2213 + 3400TIP3 H132759 1.389 6.469 1.060 -0.5700 -0.8696 -2.7512 + 3400TIP3 H232760 1.287 6.567 1.007 -0.8479 0.8798 0.7234 + 3401TIP3 OH232761 4.430 2.666 0.850 -0.0905 -0.0095 0.0691 + 3401TIP3 H132762 4.360 2.705 0.799 -0.5968 -1.7727 -0.6439 + 3401TIP3 H232763 4.399 2.578 0.871 1.4780 -0.4671 0.6398 + 3402TIP3 OH232764 4.585 2.148 8.699 -0.4136 -0.7707 0.2193 + 3402TIP3 H132765 4.672 2.183 8.719 -0.8689 1.6391 -1.5499 + 3402TIP3 H232766 4.530 2.176 8.772 -0.1991 -0.1288 0.1350 + 3403TIP3 OH232767 3.607 6.266 6.859 0.0207 -0.1826 -0.0209 + 3403TIP3 H132768 3.545 6.286 6.789 -0.3536 -0.0551 0.3461 + 3403TIP3 H232769 3.590 6.175 6.882 -1.3141 0.3715 1.3469 + 3404TIP3 OH232770 3.026 7.483 2.394 -0.7014 0.0521 -0.2159 + 3404TIP3 H132771 3.103 7.481 2.452 -1.3660 -1.7717 0.6853 + 3404TIP3 H232772 3.019 7.393 2.362 -3.1202 -0.1384 0.6717 + 3405TIP3 OH232773 4.034 0.596 1.978 -0.1280 -0.6687 0.4698 + 3405TIP3 H132774 4.060 0.607 2.069 -1.2573 -1.6613 0.9232 + 3405TIP3 H232775 4.028 0.685 1.944 -0.1948 -0.2698 1.5056 + 3406TIP3 OH232776 3.523 1.362 6.663 0.4874 -0.0162 -0.1105 + 3406TIP3 H132777 3.506 1.294 6.598 0.3522 0.1370 -0.2368 + 3406TIP3 H232778 3.598 1.411 6.628 0.6064 -0.1212 -0.0032 + 3407TIP3 OH232779 1.737 3.061 8.402 -0.0242 -0.5532 0.1347 + 3407TIP3 H132780 1.734 3.024 8.490 -1.6763 -0.9453 -0.0635 + 3407TIP3 H232781 1.666 3.018 8.355 -0.8954 1.6033 -0.6182 + 3408TIP3 OH232782 6.231 6.887 2.144 0.2476 -0.5660 -0.1158 + 3408TIP3 H132783 6.291 6.942 2.095 1.5141 -1.8866 -0.1306 + 3408TIP3 H232784 6.174 6.948 2.191 -1.5036 0.8077 -3.6394 + 3409TIP3 OH232785 6.535 3.782 8.698 0.0993 0.3740 -0.5903 + 3409TIP3 H132786 6.453 3.761 8.653 0.8312 0.4069 -2.0309 + 3409TIP3 H232787 6.557 3.870 8.668 -0.4232 1.2659 1.5121 + 3410TIP3 OH232788 1.983 4.369 1.716 -1.1208 0.8495 0.0679 + 3410TIP3 H132789 1.893 4.379 1.684 -1.1468 -1.8359 -0.9120 + 3410TIP3 H232790 1.995 4.275 1.726 1.3385 1.1858 1.0080 + 3411TIP3 OH232791 5.670 3.169 8.990 -0.5617 -0.1020 0.2292 + 3411TIP3 H132792 5.658 3.091 8.936 -0.6862 0.8460 -1.1620 + 3411TIP3 H232793 5.689 3.135 9.078 1.6180 -1.7056 -0.7902 + 3412TIP3 OH232794 3.081 6.543 9.462 0.0768 0.2652 -0.9554 + 3412TIP3 H132795 3.166 6.558 9.420 -0.3260 0.9687 -1.5367 + 3412TIP3 H232796 3.078 6.609 9.532 0.8728 -1.0887 0.4321 + 3413TIP3 OH232797 0.589 7.048 6.580 -0.0438 0.1447 -0.2803 + 3413TIP3 H132798 0.499 7.026 6.604 0.2902 -1.9647 -0.7294 + 3413TIP3 H232799 0.582 7.132 6.535 -1.9847 -0.5237 -1.3726 + 3414TIP3 OH232800 7.007 5.282 2.306 -0.6168 0.0992 0.1003 + 3414TIP3 H132801 6.924 5.260 2.347 -1.7022 -0.5556 -2.2865 + 3414TIP3 H232802 7.013 5.377 2.313 0.0676 -0.0608 3.1060 + 3415TIP3 OH232803 0.349 3.615 9.576 -0.5000 0.2500 0.5511 + 3415TIP3 H132804 0.350 3.685 9.511 -0.5367 1.7226 2.0748 + 3415TIP3 H232805 0.365 3.659 9.659 -1.3910 -1.4419 1.6823 + 3416TIP3 OH232806 1.147 2.911 0.046 -0.1049 -0.3297 0.0883 + 3416TIP3 H132807 1.213 2.867 -0.007 -0.0702 0.8843 -0.9121 + 3416TIP3 H232808 1.064 2.886 0.005 -0.1641 -0.4762 0.2960 + 3417TIP3 OH232809 2.721 4.181 2.231 -0.9140 0.3193 0.1846 + 3417TIP3 H132810 2.731 4.201 2.324 -1.8027 0.9057 0.1701 + 3417TIP3 H232811 2.646 4.122 2.227 -0.6164 -0.0429 -0.1235 + 3418TIP3 OH232812 5.248 5.089 9.364 -0.4279 -0.1918 0.1270 + 3418TIP3 H132813 5.225 5.178 9.390 0.6799 0.4428 -0.9299 + 3418TIP3 H232814 5.289 5.052 9.442 1.7564 1.2632 -0.2329 + 3419TIP3 OH232815 4.548 4.546 7.865 0.2593 0.5267 0.1919 + 3419TIP3 H132816 4.491 4.508 7.932 -1.1495 1.8503 -0.2099 + 3419TIP3 H232817 4.500 4.534 7.783 0.0464 2.5420 -0.0272 + 3420TIP3 OH232818 7.277 5.554 9.625 0.0149 -0.1146 0.5612 + 3420TIP3 H132819 7.370 5.556 9.646 1.1170 2.7232 -3.4130 + 3420TIP3 H232820 7.261 5.467 9.591 1.4291 -0.3805 0.5237 + 3421TIP3 OH232821 7.365 5.604 7.446 -0.0698 0.2317 -0.3673 + 3421TIP3 H132822 7.454 5.584 7.478 -0.5455 0.0837 0.9377 + 3421TIP3 H232823 7.352 5.545 7.372 0.6194 -0.3329 -0.0500 + 3422TIP3 OH232824 0.949 3.337 6.721 0.0380 -0.5893 0.2016 + 3422TIP3 H132825 0.953 3.244 6.697 -0.6368 -0.3216 -1.0407 + 3422TIP3 H232826 1.020 3.377 6.670 -0.2085 -0.2921 0.0941 + 3423TIP3 OH232827 5.066 5.482 7.347 0.7749 -0.1958 -0.4762 + 3423TIP3 H132828 5.013 5.510 7.272 2.9545 -0.0699 -2.0810 + 3423TIP3 H232829 5.027 5.527 7.422 -1.4737 -0.2932 -1.5106 + 3424TIP3 OH232830 7.317 1.362 2.446 0.3543 0.4360 0.1903 + 3424TIP3 H132831 7.225 1.387 2.443 0.1587 -0.1486 0.9166 + 3424TIP3 H232832 7.334 1.346 2.539 0.9368 -0.3749 -0.0459 + 3425TIP3 OH232833 5.526 6.298 2.719 -0.8125 -0.0681 -0.0436 + 3425TIP3 H132834 5.518 6.364 2.788 -0.3433 0.7397 -0.7340 + 3425TIP3 H232835 5.577 6.228 2.758 1.5529 1.4379 -0.2548 + 3426TIP3 OH232836 5.856 7.327 8.506 -0.0710 -0.0259 -0.2040 + 3426TIP3 H132837 5.876 7.269 8.580 -0.0799 -0.9838 -0.9424 + 3426TIP3 H232838 5.910 7.405 8.522 -0.8255 0.2220 1.3366 + 3427TIP3 OH232839 5.834 6.472 9.320 0.3240 -0.8022 0.5208 + 3427TIP3 H132840 5.900 6.470 9.389 0.2084 2.5454 0.8669 + 3427TIP3 H232841 5.883 6.468 9.238 1.2936 3.1067 0.7290 + 3428TIP3 OH232842 5.746 5.353 2.385 0.2565 -0.4095 -0.3544 + 3428TIP3 H132843 5.676 5.401 2.340 1.2002 0.6322 -0.7823 + 3428TIP3 H232844 5.772 5.411 2.457 -0.0393 -1.2744 0.4753 + 3429TIP3 OH232845 2.562 2.482 8.769 -0.0475 0.3576 0.2525 + 3429TIP3 H132846 2.540 2.449 8.856 -0.0219 1.4757 0.7042 + 3429TIP3 H232847 2.584 2.574 8.783 3.1509 -0.1767 -0.4309 + 3430TIP3 OH232848 0.223 5.405 7.898 -0.1234 0.1879 -0.2548 + 3430TIP3 H132849 0.297 5.454 7.934 1.7317 -1.6421 -1.3691 + 3430TIP3 H232850 0.215 5.329 7.955 -2.9363 1.5945 1.4249 + 3431TIP3 OH232851 6.678 3.271 8.248 -0.1968 0.7948 0.2659 + 3431TIP3 H132852 6.628 3.276 8.329 -2.0513 0.5081 -0.8062 + 3431TIP3 H232853 6.687 3.177 8.231 -0.6111 0.8519 -0.3054 + 3432TIP3 OH232854 7.185 3.708 1.568 0.1888 0.0763 0.0080 + 3432TIP3 H132855 7.091 3.694 1.556 0.2490 -0.7585 0.4856 + 3432TIP3 H232856 7.219 3.722 1.479 -0.5510 1.5728 -0.0782 + 3433TIP3 OH232857 0.271 7.017 2.032 0.5239 0.5000 0.0049 + 3433TIP3 H132858 0.338 7.085 2.019 0.7643 0.3113 0.2383 + 3433TIP3 H232859 0.289 6.982 2.120 0.5989 -0.0783 -0.2361 + 3434TIP3 OH232860 6.138 3.097 9.406 0.0802 0.5058 -0.1047 + 3434TIP3 H132861 6.096 3.181 9.423 0.5194 0.5079 1.1037 + 3434TIP3 H232862 6.085 3.033 9.454 0.2368 0.2193 -0.3136 + 3435TIP3 OH232863 4.943 3.792 8.133 -0.0215 0.3767 -0.4478 + 3435TIP3 H132864 4.857 3.768 8.167 -0.3765 2.1023 -0.0181 + 3435TIP3 H232865 5.005 3.740 8.184 -0.7938 -1.1829 -1.0379 + 3436TIP3 OH232866 2.814 5.142 7.696 0.6985 0.3320 -0.5540 + 3436TIP3 H132867 2.749 5.120 7.629 -1.8716 2.5209 0.9638 + 3436TIP3 H232868 2.773 5.214 7.745 3.4622 0.4399 1.8549 + 3437TIP3 OH232869 0.532 6.200 8.516 0.2724 -0.1271 -0.2723 + 3437TIP3 H132870 0.447 6.171 8.482 0.8880 -2.3363 -0.0804 + 3437TIP3 H232871 0.596 6.168 8.452 1.0329 0.8092 0.0001 + 3438TIP3 OH232872 3.095 5.449 9.393 0.2290 0.4853 -0.0554 + 3438TIP3 H132873 3.021 5.499 9.357 -0.9861 -0.8571 0.4983 + 3438TIP3 H232874 3.056 5.393 9.460 1.8011 -0.1111 0.3998 + 3439TIP3 OH232875 6.883 4.655 8.977 -0.2213 -0.5343 -0.2237 + 3439TIP3 H132876 6.962 4.625 8.932 -0.6809 -0.8934 -0.8054 + 3439TIP3 H232877 6.851 4.727 8.922 -1.1700 -1.4302 -0.8717 + 3440TIP3 OH232878 4.752 0.178 2.951 0.3690 -0.2998 -0.2272 + 3440TIP3 H132879 4.813 0.176 3.025 0.6066 -0.5405 -0.4277 + 3440TIP3 H232880 4.808 0.176 2.873 0.0897 -1.5153 -0.4176 + 3441TIP3 OH232881 2.324 6.801 9.841 -0.1367 0.6367 0.3339 + 3441TIP3 H132882 2.245 6.813 9.894 0.6072 -0.7050 1.8115 + 3441TIP3 H232883 2.396 6.817 9.901 0.7802 2.4005 -1.1269 + 3442TIP3 OH232884 3.764 0.114 9.208 -0.4256 -0.2354 0.3773 + 3442TIP3 H132885 3.714 0.101 9.289 0.2338 -0.0290 0.8219 + 3442TIP3 H232886 3.703 0.091 9.138 -1.0634 -0.2252 0.9259 + 3443TIP3 OH232887 1.557 0.302 2.025 0.0358 -0.1063 0.3364 + 3443TIP3 H132888 1.569 0.381 2.077 -0.0343 -0.0699 0.2976 + 3443TIP3 H232889 1.526 0.237 2.088 0.5500 -0.2378 0.4635 + 3444TIP3 OH232890 6.580 7.401 1.681 -0.5896 -0.0600 -0.2297 + 3444TIP3 H132891 6.652 7.456 1.651 -1.6196 1.7521 0.4412 + 3444TIP3 H232892 6.558 7.347 1.605 -0.4708 1.4887 -1.4127 + 3445TIP3 OH232893 5.905 2.883 9.112 -0.4135 0.0108 -0.4166 + 3445TIP3 H132894 5.984 2.891 9.167 0.4600 -0.8083 -1.5008 + 3445TIP3 H232895 5.834 2.871 9.174 0.4469 -0.1630 0.5705 + 3446TIP3 OH232896 5.267 6.458 1.605 0.5057 -0.5147 -0.4477 + 3446TIP3 H132897 5.260 6.500 1.691 1.2931 -0.1180 -0.5645 + 3446TIP3 H232898 5.235 6.524 1.544 0.7811 -0.4541 -0.5318 + 3447TIP3 OH232899 0.497 0.290 10.010 -0.2861 0.1200 0.4744 + 3447TIP3 H132900 0.452 0.372 9.990 1.3615 1.1828 0.8854 + 3447TIP3 H232901 0.562 0.314 10.076 -0.8063 -1.8562 1.7968 + 3448TIP3 OH232902 0.234 4.034 1.609 -0.2645 0.0822 0.3687 + 3448TIP3 H132903 0.199 4.020 1.697 -1.0500 -0.2327 0.0149 + 3448TIP3 H232904 0.157 4.037 1.552 0.2197 0.4614 -0.2900 + 3449TIP3 OH232905 4.263 1.149 0.092 0.4748 0.2323 -0.2345 + 3449TIP3 H132906 4.294 1.130 0.180 1.5525 0.4999 -0.5390 + 3449TIP3 H232907 4.216 1.070 0.065 0.2076 0.1213 0.5379 + 3450TIP3 OH232908 6.399 0.842 8.091 -0.8939 0.3601 -0.7003 + 3450TIP3 H132909 6.453 0.852 8.013 -0.3839 0.8767 -0.2993 + 3450TIP3 H232910 6.319 0.890 8.072 -1.7452 -1.4058 -1.7593 + 3451TIP3 OH232911 6.280 0.008 8.075 0.1401 -0.2621 -0.1264 + 3451TIP3 H132912 6.274 -0.070 8.131 1.0234 0.0760 0.4652 + 3451TIP3 H232913 6.193 0.016 8.035 -0.3139 -0.8812 0.7046 + 3452TIP3 OH232914 6.031 6.892 0.052 -0.9520 0.3946 -0.2403 + 3452TIP3 H132915 6.114 6.921 0.013 -1.8231 -0.5992 -3.0606 + 3452TIP3 H232916 5.966 6.955 0.020 -1.5851 0.0881 0.4089 + 3453TIP3 OH232917 0.771 2.967 2.027 -0.6278 -0.8313 0.2626 + 3453TIP3 H132918 0.774 2.905 2.100 -1.5956 -1.8218 -0.5009 + 3453TIP3 H232919 0.682 3.002 2.030 -0.9838 -1.5776 -0.9793 + 3454TIP3 OH232920 7.533 1.367 3.215 0.3294 -0.2952 0.5741 + 3454TIP3 H132921 7.475 1.424 3.265 0.3145 2.1017 -1.9634 + 3454TIP3 H232922 7.531 1.284 3.263 -3.2264 0.4069 1.9859 + 3455TIP3 OH232923 2.414 1.038 0.234 0.1681 -0.2086 -0.1948 + 3455TIP3 H132924 2.353 1.111 0.239 -0.2108 -0.5800 0.9738 + 3455TIP3 H232925 2.439 1.034 0.142 -0.5693 0.7597 -0.4570 + 3456TIP3 OH232926 6.738 3.707 2.095 0.0355 0.3446 -0.7322 + 3456TIP3 H132927 6.762 3.797 2.074 0.9191 0.2751 -0.1052 + 3456TIP3 H232928 6.730 3.663 2.010 -0.7682 1.0959 -1.0497 + 3457TIP3 OH232929 1.223 2.654 9.354 0.1469 0.5871 -0.0642 + 3457TIP3 H132930 1.202 2.646 9.261 -1.4211 -0.1934 0.3054 + 3457TIP3 H232931 1.141 2.682 9.394 -0.0478 -1.8093 1.4154 + 3458TIP3 OH232932 6.166 6.545 7.645 0.3589 -0.2586 -0.2925 + 3458TIP3 H132933 6.134 6.542 7.735 -1.8892 -2.3778 -1.0411 + 3458TIP3 H232934 6.258 6.519 7.651 1.2968 2.9302 1.6428 + 3459TIP3 OH232935 2.079 0.035 0.105 -0.2430 -0.0654 0.3587 + 3459TIP3 H132936 2.018 0.087 0.051 0.1340 2.4381 2.1552 + 3459TIP3 H232937 2.029 0.017 0.185 -0.3984 -2.7373 -0.2446 + 3460TIP3 OH232938 2.622 7.326 0.197 0.2887 0.0746 -0.5043 + 3460TIP3 H132939 2.650 7.409 0.235 -0.2433 -0.0787 0.2560 + 3460TIP3 H232940 2.572 7.350 0.119 0.7041 0.4333 -0.6655 + 3461TIP3 OH232941 2.498 6.153 1.097 0.4141 -0.0361 0.0656 + 3461TIP3 H132942 2.541 6.235 1.071 -1.2192 0.7410 -0.3765 + 3461TIP3 H232943 2.534 6.087 1.038 0.6558 0.6777 -0.6080 + 3462TIP3 OH232944 3.957 3.141 6.574 -0.2092 -0.3027 0.2770 + 3462TIP3 H132945 3.876 3.129 6.525 -0.5511 -0.0670 0.7721 + 3462TIP3 H232946 3.936 3.209 6.638 0.4590 -0.0558 0.2367 + 3463TIP3 OH232947 7.372 2.130 9.209 0.0290 0.2741 0.1852 + 3463TIP3 H132948 7.405 2.220 9.216 0.6549 0.0526 0.1530 + 3463TIP3 H232949 7.415 2.095 9.131 -0.0159 -0.1338 0.3410 + 3464TIP3 OH232950 6.587 6.700 0.630 -0.5192 0.8315 0.1365 + 3464TIP3 H132951 6.634 6.781 0.648 -1.8790 1.6968 0.0040 + 3464TIP3 H232952 6.510 6.705 0.687 -0.3705 -0.6184 0.4862 + 3465TIP3 OH232953 3.937 2.474 8.989 0.4644 -0.1711 -0.7031 + 3465TIP3 H132954 3.908 2.408 9.052 1.2226 -0.8949 -1.0972 + 3465TIP3 H232955 3.932 2.431 8.904 0.6703 0.3814 -0.9974 + 3466TIP3 OH232956 5.361 4.523 0.032 0.2281 -0.5309 -0.5929 + 3466TIP3 H132957 5.397 4.591 0.089 -0.2197 0.2621 -1.2335 + 3466TIP3 H232958 5.280 4.560 -0.002 0.9663 -0.5359 -2.5294 + 3467TIP3 OH232959 7.084 3.617 0.419 0.6132 0.7670 -0.6340 + 3467TIP3 H132960 7.174 3.586 0.412 0.8564 0.8176 1.4193 + 3467TIP3 H232961 7.034 3.560 0.361 1.7976 -0.0752 -0.8609 + 3468TIP3 OH232962 2.327 7.191 8.538 -0.1685 -0.3304 -0.7365 + 3468TIP3 H132963 2.411 7.223 8.571 -0.5562 0.4636 -0.4934 + 3468TIP3 H232964 2.349 7.140 8.460 0.5068 0.1315 -0.8474 + 3469TIP3 OH232965 5.794 2.331 0.177 0.6397 0.1585 -0.6795 + 3469TIP3 H132966 5.769 2.240 0.191 2.4541 -0.6822 -2.3769 + 3469TIP3 H232967 5.765 2.351 0.088 1.9746 0.5536 -1.0561 + 3470TIP3 OH232968 3.639 2.681 7.862 -0.6241 0.4388 -0.0344 + 3470TIP3 H132969 3.698 2.724 7.923 -1.0147 2.0708 -0.7427 + 3470TIP3 H232970 3.695 2.651 7.791 -0.6257 2.2446 -0.8485 + 3471TIP3 OH232971 5.454 3.498 2.373 0.0666 -0.3074 -0.0215 + 3471TIP3 H132972 5.450 3.404 2.386 2.1593 -0.7428 -1.9040 + 3471TIP3 H232973 5.373 3.520 2.327 0.2762 -1.4816 -0.9812 + 3472TIP3 OH232974 6.804 2.194 2.512 0.1451 0.0843 0.8711 + 3472TIP3 H132975 6.777 2.156 2.428 0.8551 0.2761 0.5540 + 3472TIP3 H232976 6.800 2.288 2.498 -0.4134 0.1250 1.2762 + 3473TIP3 OH232977 2.151 5.804 1.990 -0.0156 -0.2279 -0.1754 + 3473TIP3 H132978 2.076 5.775 1.939 0.8528 -1.3790 -0.8228 + 3473TIP3 H232979 2.201 5.725 2.008 -0.2749 0.1172 2.4881 + 3474TIP3 OH232980 4.572 5.784 1.794 -0.0143 0.0226 -0.2576 + 3474TIP3 H132981 4.629 5.856 1.766 -0.0476 -0.0502 -0.5235 + 3474TIP3 H232982 4.484 5.814 1.770 0.0679 -0.5359 -1.3262 + 3475TIP3 OH232983 4.445 5.885 0.667 0.1091 -0.0844 0.2247 + 3475TIP3 H132984 4.389 5.958 0.693 1.1506 0.8263 0.0080 + 3475TIP3 H232985 4.429 5.817 0.733 -0.2365 0.6733 0.9356 + 3476TIP3 OH232986 5.603 4.332 7.380 -0.1517 0.4293 -0.0549 + 3476TIP3 H132987 5.629 4.389 7.453 0.5519 -2.0630 1.8128 + 3476TIP3 H232988 5.655 4.363 7.306 1.1544 1.4387 1.2021 + 3477TIP3 OH232989 1.258 4.453 2.481 0.3205 0.2403 -0.1445 + 3477TIP3 H132990 1.272 4.490 2.568 -0.9340 3.1336 -1.0369 + 3477TIP3 H232991 1.345 4.439 2.446 0.8689 1.3903 0.6960 + 3478TIP3 OH232992 0.154 5.614 3.295 0.7538 -0.3182 -0.2044 + 3478TIP3 H132993 0.175 5.537 3.349 0.4488 -0.3854 -0.1796 + 3478TIP3 H232994 0.234 5.667 3.297 0.2351 0.5032 1.6973 + 3479TIP3 OH232995 3.284 2.075 0.812 -0.3051 -0.3265 0.0557 + 3479TIP3 H132996 3.302 1.985 0.783 0.6228 -0.2312 0.3110 + 3479TIP3 H232997 3.356 2.096 0.871 -0.9695 0.2885 0.6712 + 3480TIP3 OH232998 7.306 0.508 9.323 -0.0394 -0.4147 0.1580 + 3480TIP3 H132999 7.252 0.586 9.336 0.2548 -0.0448 -0.7334 + 3480TIP3 H233000 7.344 0.520 9.236 -0.4466 -1.8295 -0.2513 + 3481TIP3 OH233001 7.476 2.982 7.162 0.2711 -0.2677 -0.3307 + 3481TIP3 H133002 7.502 2.952 7.075 2.8079 0.4110 0.1095 + 3481TIP3 H233003 7.403 3.042 7.146 0.4080 -0.4791 -1.9357 + 3482TIP3 OH233004 4.542 1.319 2.882 -0.1451 -0.1699 -0.0056 + 3482TIP3 H133005 4.528 1.241 2.828 1.0721 0.7916 -1.8060 + 3482TIP3 H233006 4.619 1.361 2.844 0.1663 1.1156 1.8905 + 3483TIP3 OH233007 4.689 3.671 9.530 0.0487 -0.2572 -0.3642 + 3483TIP3 H133008 4.607 3.635 9.564 -0.0855 -1.8171 -2.1666 + 3483TIP3 H233009 4.757 3.633 9.585 -0.3201 -0.5557 -0.1099 + 3484TIP3 OH233010 1.733 7.147 8.820 -0.2123 0.3183 0.2813 + 3484TIP3 H133011 1.681 7.086 8.767 0.0137 -1.6921 2.1910 + 3484TIP3 H233012 1.691 7.232 8.809 -1.9932 -0.6419 -0.6891 + 3485TIP3 OH233013 4.186 5.443 2.720 0.1463 -0.0044 0.3361 + 3485TIP3 H133014 4.218 5.469 2.806 -0.5986 -0.5175 0.7819 + 3485TIP3 H233015 4.264 5.445 2.664 0.9038 -0.8477 1.2954 + 3486TIP3 OH233016 7.162 1.132 9.136 0.1320 -0.6853 -0.2368 + 3486TIP3 H133017 7.109 1.202 9.097 2.1296 0.9741 -0.1556 + 3486TIP3 H233018 7.193 1.081 9.062 -2.5069 -2.5361 -0.2347 + 3487TIP3 OH233019 1.656 4.729 8.449 -0.0211 -0.0268 0.1999 + 3487TIP3 H133020 1.744 4.711 8.415 -0.3377 0.2426 -0.7953 + 3487TIP3 H233021 1.605 4.753 8.372 0.1184 4.2207 1.1780 + 3488TIP3 OH233022 4.687 0.748 8.223 0.1629 0.4211 0.1804 + 3488TIP3 H133023 4.765 0.791 8.257 1.4943 -1.0604 -0.8663 + 3488TIP3 H233024 4.673 0.673 8.282 -0.5138 0.7001 0.3883 + 3489TIP3 OH233025 3.870 3.730 9.827 0.2518 0.0912 0.1492 + 3489TIP3 H133026 3.965 3.733 9.814 0.0694 0.3472 -1.1870 + 3489TIP3 H233027 3.860 3.695 9.916 1.5932 0.1315 0.3393 + 3490TIP3 OH233028 2.895 5.837 7.515 0.9872 0.4354 0.0032 + 3490TIP3 H133029 2.968 5.843 7.576 0.2298 1.7556 0.8167 + 3490TIP3 H233030 2.916 5.900 7.446 1.0807 0.1016 -0.2755 + 3491TIP3 OH233031 4.699 2.568 9.786 -0.3775 0.3274 0.7674 + 3491TIP3 H133032 4.659 2.494 9.739 1.2011 0.0540 -0.1868 + 3491TIP3 H233033 4.765 2.528 9.842 -1.1975 0.8062 2.1167 + 3492TIP3 OH233034 2.055 1.410 7.762 0.4071 -0.0028 0.3542 + 3492TIP3 H133035 2.084 1.434 7.674 -0.3218 -0.4222 -0.0173 + 3492TIP3 H233036 2.055 1.314 7.762 -0.6069 -0.0137 0.4457 + 3493TIP3 OH233037 5.164 4.481 0.910 -0.0854 0.2865 0.5708 + 3493TIP3 H133038 5.118 4.464 0.828 0.2294 1.3667 0.1577 + 3493TIP3 H233039 5.249 4.439 0.899 0.3041 1.1912 -0.0421 + 3494TIP3 OH233040 6.942 0.975 0.782 -0.6025 -0.2864 -0.1144 + 3494TIP3 H133041 7.028 0.980 0.739 -0.5792 0.1234 -0.0218 + 3494TIP3 H233042 6.907 1.064 0.777 -1.0906 -0.4849 -0.2844 + 3495TIP3 OH233043 3.195 1.100 0.575 -0.2326 -0.1185 0.0641 + 3495TIP3 H133044 3.116 1.154 0.577 0.4601 1.0162 -0.9609 + 3495TIP3 H233045 3.166 1.016 0.539 -1.0129 0.1949 -0.0634 + 3496TIP3 OH233046 1.324 2.797 2.728 0.2905 -0.0515 0.6127 + 3496TIP3 H133047 1.416 2.784 2.704 0.0261 0.3380 -0.7288 + 3496TIP3 H233048 1.277 2.731 2.676 -0.5245 2.2691 -1.8416 + 3497TIP3 OH233049 1.755 7.473 0.529 0.5583 0.6849 0.4283 + 3497TIP3 H133050 1.846 7.481 0.558 0.9062 -0.2719 -0.3341 + 3497TIP3 H233051 1.720 7.562 0.535 1.5703 1.0867 0.6407 + 3498TIP3 OH233052 3.567 4.794 3.316 0.1358 -0.4130 -0.0461 + 3498TIP3 H133053 3.634 4.757 3.260 -1.6437 -2.0969 -1.1982 + 3498TIP3 H233054 3.544 4.723 3.377 -1.8957 -0.6053 -0.9370 + 3499TIP3 OH233055 4.338 4.813 0.627 0.1015 -0.1157 0.8903 + 3499TIP3 H133056 4.391 4.749 0.675 0.1406 0.7042 1.9670 + 3499TIP3 H233057 4.273 4.761 0.580 1.1925 -1.0638 0.3941 + 3500TIP3 OH233058 2.242 6.968 7.822 0.7297 -0.3183 -0.0901 + 3500TIP3 H133059 2.250 6.927 7.908 1.4740 1.2758 0.6448 + 3500TIP3 H233060 2.158 7.015 7.825 0.1236 -1.3260 -0.7389 + 3501TIP3 OH233061 6.990 2.320 0.499 0.0778 0.3997 0.5424 + 3501TIP3 H133062 7.055 2.373 0.453 0.6966 -0.3923 0.4958 + 3501TIP3 H233063 6.908 2.368 0.487 0.8552 2.1359 1.7675 + 3502TIP3 OH233064 3.039 4.731 7.486 -0.0805 0.1598 0.0317 + 3502TIP3 H133065 2.977 4.802 7.504 -0.0309 0.0076 0.8365 + 3502TIP3 H233066 3.014 4.662 7.547 1.4998 0.4602 1.0796 + 3503TIP3 OH233067 3.511 1.868 1.896 0.8252 -0.4202 -0.0513 + 3503TIP3 H133068 3.466 1.786 1.917 0.5250 -0.0325 0.9019 + 3503TIP3 H233069 3.526 1.864 1.802 0.0885 -1.2108 -0.1494 + 3504TIP3 OH233070 7.283 2.553 2.496 0.1235 0.1555 -0.2057 + 3504TIP3 H133071 7.294 2.648 2.509 0.8066 0.0997 -0.3549 + 3504TIP3 H233072 7.315 2.515 2.578 0.2004 0.0326 -0.2941 + 3505TIP3 OH233073 0.640 5.500 1.457 0.3774 0.5994 -0.1201 + 3505TIP3 H133074 0.664 5.553 1.533 0.3945 0.3841 0.0249 + 3505TIP3 H233075 0.673 5.550 1.382 1.6680 0.1254 0.0963 + 3506TIP3 OH233076 3.870 2.728 0.427 -0.1020 0.1990 -0.2348 + 3506TIP3 H133077 3.814 2.666 0.475 0.3395 0.2654 0.3797 + 3506TIP3 H233078 3.837 2.814 0.452 0.9774 0.2730 1.0358 + 3507TIP3 OH233079 4.012 4.216 8.368 0.4908 0.5430 -0.2865 + 3507TIP3 H133080 3.976 4.272 8.436 0.9500 -0.5660 0.9386 + 3507TIP3 H233081 4.100 4.251 8.351 -0.0707 1.5436 -1.2129 + 3508TIP3 OH233082 0.209 4.629 0.987 0.5552 -0.4523 0.2703 + 3508TIP3 H133083 0.246 4.607 1.073 0.2943 0.2347 0.5680 + 3508TIP3 H233084 0.281 4.612 0.926 0.8389 -0.6714 0.6550 + 3509TIP3 OH233085 3.574 3.902 7.965 -0.3851 -0.0562 0.3184 + 3509TIP3 H133086 3.541 3.829 8.018 0.6134 -0.3082 0.6039 + 3509TIP3 H233087 3.655 3.870 7.927 -0.9876 0.1871 -1.2416 + 3510TIP3 OH233088 5.750 2.280 9.279 -0.1576 0.1958 -0.4945 + 3510TIP3 H133089 5.683 2.335 9.320 -1.6209 -1.9539 0.1607 + 3510TIP3 H233090 5.741 2.297 9.185 -1.2633 0.3816 -0.3723 + 3511TIP3 OH233091 3.435 0.593 8.966 0.0971 0.1701 0.1775 + 3511TIP3 H133092 3.368 0.545 8.917 -0.2876 -0.0180 0.8691 + 3511TIP3 H233093 3.454 0.537 9.041 0.9044 0.3083 0.0866 + 3512TIP3 OH233094 4.371 4.417 7.319 -0.3305 0.2457 0.1253 + 3512TIP3 H133095 4.373 4.418 7.223 -0.1055 1.1919 0.1282 + 3512TIP3 H233096 4.406 4.503 7.344 0.3478 -0.2896 1.0677 + 3513TIP3 OH233097 6.775 0.646 7.666 -0.2404 0.0495 0.6968 + 3513TIP3 H133098 6.823 0.667 7.586 -0.9699 -1.3241 -0.1164 + 3513TIP3 H233099 6.844 0.621 7.728 0.1622 -2.4112 -0.6099 + 3514TIP3 OH233100 1.990 6.459 0.504 0.1537 0.2514 -0.8471 + 3514TIP3 H133101 1.973 6.524 0.436 -2.0751 1.2343 0.5356 + 3514TIP3 H233102 2.067 6.493 0.550 1.1193 0.0533 -2.2452 + 3515TIP3 OH233103 1.603 2.604 7.738 0.2196 0.8201 -0.0949 + 3515TIP3 H133104 1.547 2.545 7.687 0.8072 -0.9472 1.2215 + 3515TIP3 H233105 1.692 2.584 7.708 0.4063 1.2598 0.1634 + 3516TIP3 OH233106 6.354 6.988 8.553 0.1631 0.7840 0.7515 + 3516TIP3 H133107 6.377 6.896 8.536 2.3692 1.1657 1.2673 + 3516TIP3 H233108 6.339 7.025 8.466 0.6427 0.2444 0.4279 + 3517TIP3 OH233109 2.684 4.141 8.019 0.9673 -0.1510 -0.0316 + 3517TIP3 H133110 2.728 4.111 7.940 3.6386 -0.3277 1.4177 + 3517TIP3 H233111 2.720 4.228 8.035 -0.2284 0.2689 0.5018 + 3518TIP3 OH233112 0.399 2.850 9.137 -0.2407 -0.1974 -0.2549 + 3518TIP3 H133113 0.321 2.817 9.093 -1.1480 -0.2853 1.3363 + 3518TIP3 H233114 0.380 2.942 9.155 1.5017 0.8427 -2.9459 + 3519TIP3 OH233115 2.440 7.131 8.233 0.1708 -0.3589 0.4450 + 3519TIP3 H133116 2.527 7.168 8.248 -0.6787 2.8934 -1.6182 + 3519TIP3 H233117 2.457 7.042 8.202 2.7363 0.1077 0.3023 + 3520TIP3 OH233118 5.894 2.034 9.888 -0.2394 -0.3645 -0.2407 + 3520TIP3 H133119 5.975 2.044 9.937 0.3770 -0.4258 -1.2163 + 3520TIP3 H233120 5.838 1.981 9.944 -0.1723 0.9095 1.0914 + 3521TIP3 OH233121 7.342 6.877 8.082 0.1492 -0.2021 -0.2132 + 3521TIP3 H133122 7.340 6.841 7.993 1.6800 0.0211 -0.3630 + 3521TIP3 H233123 7.432 6.910 8.092 -0.4256 1.0840 0.9008 + 3522TIP3 OH233124 3.396 3.903 9.179 -0.4340 0.1177 -0.7504 + 3522TIP3 H133125 3.303 3.901 9.156 -1.1111 0.6818 1.6778 + 3522TIP3 H233126 3.423 3.811 9.178 -1.3871 -0.1818 -0.1995 + 3523TIP3 OH233127 0.286 2.871 2.806 0.1961 -0.2382 0.7080 + 3523TIP3 H133128 0.232 2.915 2.871 0.9992 1.5363 0.2547 + 3523TIP3 H233129 0.285 2.779 2.831 -3.0593 -0.3247 0.6836 + 3524TIP3 OH233130 0.217 1.780 1.799 -0.0508 0.1234 -0.1167 + 3524TIP3 H133131 0.174 1.730 1.729 0.7900 -0.1066 -0.4821 + 3524TIP3 H233132 0.252 1.857 1.755 0.5357 -0.0530 0.0314 + 3525TIP3 OH233133 3.215 4.350 9.074 0.5122 -0.1363 -0.2024 + 3525TIP3 H133134 3.210 4.375 9.166 -1.5983 1.6414 -0.7096 + 3525TIP3 H233135 3.233 4.256 9.075 -1.8031 -0.6636 2.0854 + 3526TIP3 OH233136 0.360 7.393 8.812 0.5719 0.3665 -0.4475 + 3526TIP3 H133137 0.426 7.360 8.752 1.9670 1.5424 0.3769 + 3526TIP3 H233138 0.349 7.323 8.877 1.3954 0.3488 -0.3146 + 3527TIP3 OH233139 5.563 6.369 0.434 0.0815 0.5137 -0.2572 + 3527TIP3 H133140 5.512 6.448 0.451 -0.1422 0.3195 -0.0133 + 3527TIP3 H233141 5.646 6.385 0.478 -0.1072 0.4526 0.1264 + 3528TIP3 OH233142 2.755 3.595 3.138 0.2150 -0.6781 0.6191 + 3528TIP3 H133143 2.713 3.526 3.087 -0.8691 -0.6421 1.4100 + 3528TIP3 H233144 2.841 3.606 3.099 0.3685 -2.4008 0.4014 + 3529TIP3 OH233145 5.473 0.345 7.798 0.8692 0.1195 0.7394 + 3529TIP3 H133146 5.519 0.333 7.715 1.2685 1.5198 0.7344 + 3529TIP3 H233147 5.537 0.317 7.864 0.8118 -0.3076 0.6193 + 3530TIP3 OH233148 1.741 1.669 2.305 -0.4023 0.4953 -0.4873 + 3530TIP3 H133149 1.729 1.763 2.315 -1.9491 0.3882 -1.1132 + 3530TIP3 H233150 1.690 1.631 2.377 0.8650 0.1264 0.2544 + 3531TIP3 OH233151 2.795 7.427 1.495 -0.1431 0.7967 0.1793 + 3531TIP3 H133152 2.851 7.360 1.457 -0.6163 0.2463 0.4316 + 3531TIP3 H233153 2.801 7.501 1.434 -1.9825 -0.5373 -1.7836 + 3532TIP3 OH233154 1.741 6.862 9.109 -0.6766 0.7468 0.9181 + 3532TIP3 H133155 1.765 6.953 9.093 0.4820 0.2763 -0.1965 + 3532TIP3 H233156 1.814 6.827 9.160 0.5663 -0.3980 -1.5049 + 3533TIP3 OH233157 6.984 7.198 9.749 -0.2970 -0.2310 -0.2460 + 3533TIP3 H133158 7.048 7.242 9.693 0.7200 -0.2006 0.9064 + 3533TIP3 H233159 6.908 7.256 9.749 -0.5956 -0.5582 -2.1054 + 3534TIP3 OH233160 4.691 0.962 9.362 0.0470 0.9251 0.7065 + 3534TIP3 H133161 4.760 0.906 9.397 -0.6711 1.5342 3.2984 + 3534TIP3 H233162 4.733 1.010 9.290 0.9389 -2.1432 -0.9656 + 3535TIP3 OH233163 0.791 5.603 0.356 -0.4032 -0.3930 -0.3270 + 3535TIP3 H133164 0.768 5.641 0.441 0.2801 -1.2672 0.2708 + 3535TIP3 H233165 0.726 5.534 0.342 0.4227 -1.3176 0.2651 + 3536TIP3 OH233166 0.184 5.005 3.650 -0.5262 -0.2413 -0.5711 + 3536TIP3 H133167 0.272 5.005 3.686 -0.4500 0.4703 -0.7509 + 3536TIP3 H233168 0.160 5.098 3.644 -1.3942 -0.4289 -0.2507 + 3537TIP3 OH233169 2.244 6.066 10.042 0.5396 -0.6395 -0.1916 + 3537TIP3 H133170 2.228 6.077 10.135 0.0081 -0.2711 -0.3195 + 3537TIP3 H233171 2.337 6.083 10.031 0.3621 0.6132 0.0902 + 3538TIP3 OH233172 0.675 2.540 6.863 -0.0079 0.0156 -0.2281 + 3538TIP3 H133173 0.581 2.544 6.845 0.2217 0.9884 -1.3616 + 3538TIP3 H233174 0.714 2.602 6.800 1.4727 -0.9879 -0.3540 + 3539TIP3 OH233175 1.352 2.382 2.953 -0.3126 0.0266 -0.6621 + 3539TIP3 H133176 1.307 2.299 2.937 -2.1048 0.5635 1.1294 + 3539TIP3 H233177 1.395 2.371 3.037 0.3560 0.5789 -0.9162 + 3540TIP3 OH233178 0.478 2.519 10.001 -0.1562 -0.3429 -0.7116 + 3540TIP3 H133179 0.571 2.502 9.987 -0.4799 -1.1039 -2.0016 + 3540TIP3 H233180 0.473 2.546 10.093 1.5685 1.4640 -1.0670 + 3541TIP3 OH233181 2.394 3.330 1.365 -0.6230 0.1567 0.2344 + 3541TIP3 H133182 2.405 3.295 1.276 -1.7474 0.9582 -0.2568 + 3541TIP3 H233183 2.433 3.418 1.361 1.2484 -0.5851 1.1606 + 3542TIP3 OH233184 2.856 3.007 9.112 -0.3495 0.3951 -0.1783 + 3542TIP3 H133185 2.806 2.975 9.037 -3.1502 3.3932 0.1797 + 3542TIP3 H233186 2.940 3.033 9.075 -0.4975 -1.0395 -1.6344 + 3543TIP3 OH233187 3.946 2.066 0.886 0.1863 0.0526 -0.2083 + 3543TIP3 H133188 3.978 2.020 0.808 0.0793 0.6169 -0.5964 + 3543TIP3 H233189 3.888 2.134 0.851 1.5261 1.4916 0.2238 + 3544TIP3 OH233190 4.171 5.166 1.594 0.1517 0.3754 -0.8186 + 3544TIP3 H133191 4.127 5.238 1.639 -0.5937 0.6727 -1.9739 + 3544TIP3 H233192 4.108 5.136 1.529 0.1595 -1.8266 0.1085 + 3545TIP3 OH233193 1.544 3.153 1.153 0.0111 0.2027 -0.0521 + 3545TIP3 H133194 1.541 3.058 1.169 -0.7184 0.4266 1.2864 + 3545TIP3 H233195 1.471 3.188 1.204 1.1977 1.6596 0.7259 + 3546TIP3 OH233196 1.802 2.500 8.414 0.3691 -0.0162 -0.1280 + 3546TIP3 H133197 1.806 2.432 8.480 -1.0642 -0.5744 -0.5712 + 3546TIP3 H233198 1.722 2.549 8.434 1.3364 1.5099 0.1429 + 3547TIP3 OH233199 1.373 3.827 2.929 -1.1284 0.1627 -0.1965 + 3547TIP3 H133200 1.435 3.875 2.983 1.3380 -0.0097 -2.6364 + 3547TIP3 H233201 1.386 3.735 2.954 -3.4581 0.3629 2.1308 + 3548TIP3 OH233202 7.273 3.825 1.346 0.1131 -0.0172 -0.1153 + 3548TIP3 H133203 7.347 3.812 1.288 -0.5591 0.8080 -1.2030 + 3548TIP3 H233204 7.231 3.905 1.315 -1.7416 -0.9186 -0.1061 + 3549TIP3 OH233205 5.861 6.435 2.002 0.3801 0.0888 -0.0839 + 3549TIP3 H133206 5.869 6.485 2.084 0.6111 0.7175 -0.4804 + 3549TIP3 H233207 5.912 6.485 1.939 -0.9539 0.3840 -0.9720 + 3550TIP3 OH233208 4.979 5.547 8.390 -0.2039 -0.4972 0.3275 + 3550TIP3 H133209 4.924 5.473 8.365 -0.4405 0.5524 -2.6038 + 3550TIP3 H233210 4.917 5.614 8.419 0.0279 -1.4339 3.3317 + 3551TIP3 OH233211 1.034 6.408 1.059 -0.0788 -0.1423 -0.3110 + 3551TIP3 H133212 1.028 6.352 1.137 0.1812 -0.6658 -0.6592 + 3551TIP3 H233213 1.123 6.442 1.061 1.2281 -3.0236 -2.2631 + 3552TIP3 OH233214 6.093 3.963 0.405 0.1989 0.3193 0.4343 + 3552TIP3 H133215 6.144 4.035 0.442 0.1919 0.8876 -0.6227 + 3552TIP3 H233216 6.013 3.960 0.456 -0.8429 2.5788 -0.9185 + 3553TIP3 OH233217 6.480 5.316 7.701 0.7938 -0.0924 0.6200 + 3553TIP3 H133218 6.575 5.321 7.690 0.5782 1.1967 -0.9035 + 3553TIP3 H233219 6.455 5.402 7.736 -0.1488 0.8508 -2.1480 + 3554TIP3 OH233220 1.699 4.374 9.545 0.3155 -0.1992 0.2017 + 3554TIP3 H133221 1.658 4.443 9.493 1.3247 -0.2177 -0.6714 + 3554TIP3 H233222 1.745 4.421 9.615 -0.3923 -0.1164 0.6185 + 3555TIP3 OH233223 4.144 4.426 1.608 0.1178 -0.2338 -0.1697 + 3555TIP3 H133224 4.146 4.459 1.519 1.0363 0.4494 0.0834 + 3555TIP3 H233225 4.163 4.502 1.663 0.9748 -0.9032 0.5089 + 3556TIP3 OH233226 0.905 5.317 9.795 -0.6106 -0.3820 -0.1526 + 3556TIP3 H133227 0.999 5.332 9.805 -0.1338 -0.9760 -2.8891 + 3556TIP3 H233228 0.876 5.286 9.880 1.8659 -1.1184 0.5023 + 3557TIP3 OH233229 6.566 4.843 8.161 0.0986 0.3391 0.8465 + 3557TIP3 H133230 6.607 4.904 8.221 -0.4849 -1.6256 3.3946 + 3557TIP3 H233231 6.593 4.756 8.192 -2.3025 -0.8440 -0.1151 + 3558TIP3 OH233232 0.254 5.605 9.406 0.2189 -0.1328 -0.3161 + 3558TIP3 H133233 0.174 5.566 9.371 1.2017 -2.6834 0.0527 + 3558TIP3 H233234 0.235 5.698 9.410 -2.9422 -0.6694 0.3060 + 3559TIP3 OH233235 6.285 6.145 1.313 -0.2691 0.1408 -0.7121 + 3559TIP3 H133236 6.350 6.169 1.380 0.4270 -0.8880 -0.9898 + 3559TIP3 H233237 6.301 6.052 1.298 -0.9191 0.1958 -1.7727 + 3560TIP3 OH233238 3.128 7.429 6.623 0.3107 0.0002 0.1089 + 3560TIP3 H133239 3.159 7.350 6.579 2.3586 0.3629 0.7682 + 3560TIP3 H233240 3.058 7.463 6.566 0.4943 -1.4076 -1.0088 + 3561TIP3 OH233241 0.696 5.347 0.932 0.4680 -0.4283 0.1820 + 3561TIP3 H133242 0.669 5.406 0.862 -0.8528 -2.0343 -0.7195 + 3561TIP3 H233243 0.675 5.394 1.013 -0.6401 0.2864 -0.5058 + 3562TIP3 OH233244 4.693 7.305 7.387 -0.1465 -0.0043 0.4204 + 3562TIP3 H133245 4.663 7.217 7.410 -0.2812 0.1609 0.8808 + 3562TIP3 H233246 4.622 7.342 7.334 -0.0578 -0.1968 0.1636 + 3563TIP3 OH233247 6.030 7.373 3.038 0.3128 0.3848 0.3486 + 3563TIP3 H133248 5.970 7.411 3.103 -0.8434 1.6219 -1.3514 + 3563TIP3 H233249 6.103 7.435 3.035 0.5014 0.1796 0.6587 + 3564TIP3 OH233250 3.634 6.596 0.507 0.0846 0.0638 0.4229 + 3564TIP3 H133251 3.670 6.522 0.458 0.0508 1.2702 -1.5466 + 3564TIP3 H233252 3.560 6.627 0.455 0.0578 1.4423 1.2109 + 3565TIP3 OH233253 4.441 2.779 7.065 0.3125 -0.0712 0.6831 + 3565TIP3 H133254 4.467 2.803 6.976 -0.0303 -1.2056 0.2589 + 3565TIP3 H233255 4.512 2.724 7.097 0.6113 0.6360 1.2637 + 3566TIP3 OH233256 1.716 5.134 10.031 0.0534 0.4483 0.0031 + 3566TIP3 H133257 1.673 5.132 9.945 0.8573 -0.5992 -0.3966 + 3566TIP3 H233258 1.805 5.102 10.014 -0.4130 -1.9491 1.5701 + 3567TIP3 OH233259 3.947 5.335 9.616 0.4821 0.0935 -0.1205 + 3567TIP3 H133260 3.940 5.424 9.650 -0.2327 0.4701 -1.1753 + 3567TIP3 H233261 3.947 5.346 9.521 0.0033 -1.0554 -0.2751 + 3568TIP3 OH233262 6.759 0.442 1.852 -0.0471 -0.1505 0.1699 + 3568TIP3 H133263 6.848 0.420 1.878 -0.5389 -0.5340 1.6160 + 3568TIP3 H233264 6.709 0.362 1.868 -0.3435 -0.5930 -2.4671 + 3569TIP3 OH233265 5.739 3.907 0.796 -0.0856 -0.1677 -0.1219 + 3569TIP3 H133266 5.707 3.865 0.875 -3.3583 -0.2048 -1.3112 + 3569TIP3 H233267 5.745 3.999 0.818 1.4553 -0.4662 0.8247 + 3570TIP3 OH233268 1.809 7.262 1.882 0.0488 0.3987 -0.1187 + 3570TIP3 H133269 1.814 7.223 1.795 0.7844 -0.4643 0.2945 + 3570TIP3 H233270 1.831 7.190 1.942 -1.3371 0.7310 0.8460 + 3571TIP3 OH233271 2.251 4.739 9.918 -0.1118 -0.3373 0.2675 + 3571TIP3 H133272 2.196 4.725 9.841 1.4603 -1.6460 -0.6971 + 3571TIP3 H233273 2.204 4.698 9.990 -1.2009 0.1370 -0.1599 + 3572TIP3 OH233274 3.990 2.842 7.804 -0.3913 0.3742 0.5172 + 3572TIP3 H133275 3.988 2.932 7.773 1.2928 0.5230 0.7410 + 3572TIP3 H233276 3.958 2.847 7.895 -2.1630 0.4157 -0.0663 + 3573TIP3 OH233277 3.359 6.983 6.676 -0.4229 0.0894 1.0962 + 3573TIP3 H133278 3.283 6.945 6.721 -0.5792 1.7290 2.2966 + 3573TIP3 H233279 3.410 7.024 6.745 -0.2798 2.0576 -0.0991 + 3574TIP3 OH233280 4.660 7.094 8.287 -0.5452 -0.3651 -0.0067 + 3574TIP3 H133281 4.686 7.011 8.248 0.2649 0.7161 -1.9309 + 3574TIP3 H233282 4.565 7.087 8.299 -0.3849 -1.8268 0.6166 + 3575TIP3 OH233283 6.541 1.355 9.900 -0.3744 -0.0636 0.3588 + 3575TIP3 H133284 6.575 1.443 9.921 0.8105 -0.2908 -0.4824 + 3575TIP3 H233285 6.620 1.304 9.880 -0.9669 -1.5778 1.6956 + 3576TIP3 OH233286 6.158 3.532 1.481 -0.6554 0.1325 -0.0031 + 3576TIP3 H133287 6.187 3.578 1.561 -0.5547 1.0095 -0.5286 + 3576TIP3 H233288 6.239 3.518 1.432 -0.4075 -2.3445 0.9919 + 3577TIP3 OH233289 1.669 3.393 2.493 0.3169 0.1533 0.2616 + 3577TIP3 H133290 1.606 3.321 2.501 1.1130 -0.5814 0.0305 + 3577TIP3 H233291 1.754 3.350 2.490 0.8137 1.1198 0.2233 + 3578TIP3 OH233292 6.784 1.732 1.915 -0.4863 -0.4513 0.3049 + 3578TIP3 H133293 6.812 1.782 1.991 1.1439 0.9391 -1.1162 + 3578TIP3 H233294 6.782 1.641 1.945 -1.7213 0.2236 2.4584 + 3579TIP3 OH233295 1.311 3.635 7.932 -0.8241 0.4218 0.0427 + 3579TIP3 H133296 1.346 3.724 7.932 4.1463 -1.1742 -2.2538 + 3579TIP3 H233297 1.311 3.609 8.024 -0.2099 2.0752 0.5457 + 3580TIP3 OH233298 6.071 6.612 8.695 0.0918 0.4221 -0.5694 + 3580TIP3 H133299 6.052 6.637 8.604 -3.0191 1.2833 0.1955 + 3580TIP3 H233300 6.027 6.528 8.707 0.3776 0.3708 0.1664 + 3581TIP3 OH233301 2.502 4.622 7.837 -0.0765 0.1583 0.0453 + 3581TIP3 H133302 2.411 4.639 7.863 -0.4622 0.8096 -1.5728 + 3581TIP3 H233303 2.513 4.528 7.847 -1.4136 -0.1581 -1.0527 + 3582TIP3 OH233304 5.795 6.620 1.337 -0.0015 -0.1531 0.0430 + 3582TIP3 H133305 5.886 6.601 1.362 -0.2469 0.9529 1.9850 + 3582TIP3 H233306 5.743 6.562 1.392 -0.5056 0.1028 -0.1571 + 3583TIP3 OH233307 6.295 1.552 1.898 0.1159 -0.3771 0.4517 + 3583TIP3 H133308 6.380 1.556 1.855 0.4653 -0.4246 1.1375 + 3583TIP3 H233309 6.240 1.503 1.837 0.0479 1.2615 -0.8666 + 3584TIP3 OH233310 7.527 5.296 1.963 0.8740 -0.4581 0.8746 + 3584TIP3 H133311 7.434 5.273 1.964 0.8735 -0.8176 -1.6972 + 3584TIP3 H233312 7.571 5.217 1.994 0.3913 -0.5437 1.3758 + 3585TIP3 OH233313 1.793 1.480 9.824 -0.2668 0.3162 -0.4602 + 3585TIP3 H133314 1.867 1.468 9.764 0.8383 -0.6048 1.0040 + 3585TIP3 H233315 1.778 1.393 9.861 -1.5827 0.6536 -0.1648 + 3586TIP3 OH233316 6.862 3.837 3.003 -0.9957 0.1411 -0.3169 + 3586TIP3 H133317 6.849 3.787 3.083 -1.4613 -1.2566 -1.2109 + 3586TIP3 H233318 6.845 3.928 3.028 -2.2298 -0.3895 0.9280 + 3587TIP3 OH233319 1.688 2.914 8.622 0.1772 0.1191 0.1719 + 3587TIP3 H133320 1.673 2.900 8.716 -0.0766 -1.2207 -0.0449 + 3587TIP3 H233321 1.642 2.841 8.580 -1.7184 1.9793 -1.1513 + 3588TIP3 OH233322 1.073 6.627 8.396 -0.1973 -0.0699 -0.3278 + 3588TIP3 H133323 1.057 6.589 8.483 -0.5378 -0.5806 -0.6058 + 3588TIP3 H233324 0.987 6.625 8.354 0.0398 -0.1787 -0.8119 + 3589TIP3 OH233325 2.862 3.751 0.433 -0.3816 -0.3852 0.0046 + 3589TIP3 H133326 2.794 3.704 0.482 1.0251 -0.4450 2.0068 + 3589TIP3 H233327 2.925 3.683 0.409 0.4455 0.0817 0.7937 + 3590TIP3 OH233328 4.992 0.681 8.021 -0.5780 -0.0601 -0.1153 + 3590TIP3 H133329 4.968 0.760 7.973 3.1621 -0.2953 -2.8490 + 3590TIP3 H233330 4.982 0.610 7.958 -0.8198 -1.3157 1.2753 + 3591TIP3 OH233331 5.785 0.036 9.981 -0.2262 -0.0236 -0.4407 + 3591TIP3 H133332 5.697 0.016 9.951 -0.4490 1.1256 -0.6160 + 3591TIP3 H233333 5.796 0.129 9.961 1.6742 -0.5302 -2.0593 + 3592TIP3 OH233334 6.734 5.499 1.318 -0.0349 -0.4509 -0.2499 + 3592TIP3 H133335 6.686 5.581 1.309 -3.1253 -2.2394 -1.5829 + 3592TIP3 H233336 6.690 5.453 1.389 0.5559 -1.6673 -0.6503 + 3593TIP3 OH233337 0.237 3.015 1.590 0.2063 -0.4295 -0.3450 + 3593TIP3 H133338 0.328 3.029 1.563 0.1993 -0.6827 -0.5000 + 3593TIP3 H233339 0.187 3.079 1.539 0.6088 1.8853 1.9504 + 3594TIP3 OH233340 2.871 3.733 2.486 -0.6492 0.1721 -0.2222 + 3594TIP3 H133341 2.909 3.809 2.443 -0.1842 0.3385 0.4658 + 3594TIP3 H233342 2.919 3.725 2.568 -1.2474 -0.3755 0.0869 + 3595TIP3 OH233343 6.829 5.213 9.681 0.1315 0.4308 -0.2478 + 3595TIP3 H133344 6.904 5.208 9.741 -0.4009 0.6146 0.4391 + 3595TIP3 H233345 6.842 5.295 9.634 -0.0081 0.8251 0.3831 + 3596TIP3 OH233346 3.685 0.939 2.462 -0.1822 0.5048 -0.3933 + 3596TIP3 H133347 3.739 0.860 2.454 -0.2150 0.5620 -1.2539 + 3596TIP3 H233348 3.616 0.914 2.524 0.3121 0.1455 0.0201 + 3597TIP3 OH233349 4.811 6.239 8.510 0.1247 0.5702 -0.4879 + 3597TIP3 H133350 4.891 6.187 8.495 -0.4231 -0.7679 0.8797 + 3597TIP3 H233351 4.795 6.231 8.604 -1.6034 0.8241 -0.7245 + 3598TIP3 OH233352 1.304 5.445 7.370 -0.0057 0.2602 -0.3495 + 3598TIP3 H133353 1.388 5.430 7.327 -0.9488 -0.9562 -1.8506 + 3598TIP3 H233354 1.315 5.410 7.458 1.3395 0.9977 -0.1988 + 3599TIP3 OH233355 1.627 6.737 2.520 0.1644 -0.2467 -0.1943 + 3599TIP3 H133356 1.710 6.781 2.503 0.4358 -0.3647 0.8139 + 3599TIP3 H233357 1.561 6.803 2.500 0.4288 -0.4646 -2.0215 + 3600TIP3 OH233358 1.164 4.777 0.539 -0.2490 -0.0156 -0.1692 + 3600TIP3 H133359 1.081 4.814 0.508 0.4095 1.1006 -0.6524 + 3600TIP3 H233360 1.229 4.805 0.475 0.6728 -0.0132 0.7326 + 3601TIP3 OH233361 0.721 5.097 8.237 0.0278 -0.3574 0.2135 + 3601TIP3 H133362 0.694 5.145 8.158 -0.0102 0.2230 0.5752 + 3601TIP3 H233363 0.794 5.148 8.272 -2.1098 1.4070 2.4800 + 3602TIP3 OH233364 0.536 3.993 7.354 0.0635 -0.1570 -0.1219 + 3602TIP3 H133365 0.535 3.998 7.258 0.6044 0.6779 -0.0868 + 3602TIP3 H233366 0.628 4.007 7.378 -0.5838 3.4233 0.7022 + 3603TIP3 OH233367 7.501 4.081 6.971 0.5119 0.4203 -0.3372 + 3603TIP3 H133368 7.590 4.057 6.944 0.6699 -0.7142 1.0842 + 3603TIP3 H233369 7.487 4.035 7.053 -0.6603 2.1858 0.5333 + 3604TIP3 OH233370 5.766 5.071 9.768 -0.1710 -0.2921 1.1505 + 3604TIP3 H133371 5.743 5.095 9.858 1.0524 1.6812 0.9941 + 3604TIP3 H233372 5.752 4.977 9.764 -1.6076 -0.2195 2.9849 + 3605TIP3 OH233373 2.698 4.102 9.476 0.1830 -0.0676 0.3315 + 3605TIP3 H133374 2.611 4.111 9.515 0.0078 0.2183 -0.1328 + 3605TIP3 H233375 2.736 4.189 9.481 0.7104 -0.3322 1.1535 + 3606TIP3 OH233376 0.489 4.952 6.342 0.0780 0.4634 0.4187 + 3606TIP3 H133377 0.530 5.018 6.397 0.8438 0.0320 0.3823 + 3606TIP3 H233378 0.481 4.994 6.256 -0.8605 1.0379 0.7734 + 3607TIP3 OH233379 3.954 6.745 8.439 -0.1031 0.5057 -0.4937 + 3607TIP3 H133380 3.979 6.658 8.470 0.4977 0.9256 0.2548 + 3607TIP3 H233381 3.864 6.736 8.410 -0.5953 -0.0076 1.0804 + 3608TIP3 OH233382 2.368 1.571 9.959 0.1092 0.0395 -0.1514 + 3608TIP3 H133383 2.353 1.666 9.956 -1.5529 -0.2195 -0.9779 + 3608TIP3 H233384 2.386 1.546 9.869 0.5368 -0.4468 0.0619 + 3609TIP3 OH233385 4.884 6.485 0.475 -0.2943 -0.4368 0.4016 + 3609TIP3 H133386 4.904 6.578 0.487 -0.4370 -0.1761 -1.1838 + 3609TIP3 H233387 4.792 6.483 0.449 -0.6573 -1.1408 1.6915 + 3610TIP3 OH233388 1.003 5.587 9.041 0.2541 -0.1436 -0.0015 + 3610TIP3 H133389 1.023 5.520 9.106 2.2789 1.1321 0.7971 + 3610TIP3 H233390 0.946 5.543 8.978 2.9329 -3.2185 -0.5303 + 3611TIP3 OH233391 1.110 6.474 1.817 -0.4742 0.1878 -0.2122 + 3611TIP3 H133392 1.191 6.465 1.766 0.5455 1.2384 1.1286 + 3611TIP3 H233393 1.041 6.478 1.752 0.8130 1.9948 -1.5872 + 3612TIP3 OH233394 3.660 6.279 1.357 -0.5844 0.1606 0.0309 + 3612TIP3 H133395 3.686 6.371 1.357 0.0864 -0.0062 -1.4622 + 3612TIP3 H233396 3.630 6.263 1.446 0.2679 1.5525 0.6016 + 3613TIP3 OH233397 5.399 5.560 2.455 0.0627 0.0915 0.0626 + 3613TIP3 H133398 5.327 5.615 2.488 0.3030 0.2170 0.3803 + 3613TIP3 H233399 5.443 5.529 2.534 -0.0047 -0.4740 -0.1170 + 3614TIP3 OH233400 6.583 6.538 2.472 -0.1952 -0.1362 0.8355 + 3614TIP3 H133401 6.494 6.541 2.506 0.2820 4.2001 2.2887 + 3614TIP3 H233402 6.635 6.504 2.544 -0.2932 0.3970 1.1600 + 3615TIP3 OH233403 6.520 0.520 2.585 0.3410 -0.2759 0.2246 + 3615TIP3 H133404 6.451 0.527 2.518 0.9618 -0.5919 -0.4584 + 3615TIP3 H233405 6.490 0.450 2.643 -0.5168 0.4367 0.6628 + 3616TIP3 OH233406 5.839 2.141 1.367 0.1349 -0.1551 -0.2279 + 3616TIP3 H133407 5.750 2.172 1.357 0.8656 2.2771 0.1439 + 3616TIP3 H233408 5.865 2.112 1.280 -0.4735 0.7241 -0.7186 + 3617TIP3 OH233409 1.933 3.190 8.580 0.3701 -0.1731 -0.4532 + 3617TIP3 H133410 1.887 3.159 8.502 2.5474 -0.5589 -1.6648 + 3617TIP3 H233411 1.966 3.277 8.555 1.4616 -0.4826 -0.1435 + 3618TIP3 OH233412 1.579 5.722 2.015 -0.0776 1.1883 -0.1727 + 3618TIP3 H133413 1.608 5.814 2.014 2.1827 0.6649 -4.1985 + 3618TIP3 H233414 1.650 5.675 2.058 -0.8525 1.1580 1.1293 + 3619TIP3 OH233415 6.088 2.406 6.817 0.8309 0.2403 -0.1113 + 3619TIP3 H133416 6.116 2.423 6.728 0.1033 1.2614 -0.1677 + 3619TIP3 H233417 6.060 2.314 6.817 0.6904 0.2797 -0.9685 + 3620TIP3 OH233418 3.674 6.543 1.349 -0.1372 -0.1670 -0.8008 + 3620TIP3 H133419 3.579 6.550 1.337 -0.0383 -1.1325 -2.6525 + 3620TIP3 H233420 3.710 6.616 1.298 0.1197 -0.0646 -0.4729 + 3621TIP3 OH233421 3.320 4.338 0.022 0.3539 0.0774 -0.6515 + 3621TIP3 H133422 3.331 4.352 -0.072 -0.3767 1.4594 -0.5601 + 3621TIP3 H233423 3.246 4.278 0.030 0.2557 0.1578 -0.9525 + 3622TIP3 OH233424 0.250 0.289 7.490 0.0162 0.0931 0.4175 + 3622TIP3 H133425 0.217 0.341 7.564 -0.6374 -0.3441 0.4397 + 3622TIP3 H233426 0.333 0.331 7.466 0.2620 0.2188 1.4261 + 3623TIP3 OH233427 4.955 6.532 7.200 0.2644 0.5235 0.2453 + 3623TIP3 H133428 4.908 6.461 7.156 -0.5686 1.3670 -0.2537 + 3623TIP3 H233429 5.047 6.518 7.175 -0.1879 1.0451 -1.8988 + 3624TIP3 OH233430 5.137 3.485 8.644 -0.0971 0.4571 0.2721 + 3624TIP3 H133431 5.188 3.410 8.676 0.0296 0.5262 0.2295 + 3624TIP3 H233432 5.088 3.450 8.570 0.2735 0.5204 -0.0040 + 3625TIP3 OH233433 3.198 7.154 6.534 0.6192 0.5284 0.5919 + 3625TIP3 H133434 3.212 7.142 6.440 -0.3970 -1.8208 0.6930 + 3625TIP3 H233435 3.271 7.108 6.575 0.0365 -0.0685 0.9675 + 3626TIP3 OH233436 2.821 2.518 7.007 0.0830 0.2313 -0.0219 + 3626TIP3 H133437 2.864 2.581 6.950 -0.8129 -0.0653 -1.0683 + 3626TIP3 H233438 2.890 2.457 7.032 0.2596 -0.4043 -1.8965 + 3627TIP3 OH233439 6.691 6.423 2.702 0.4307 -0.4827 -0.7870 + 3627TIP3 H133440 6.684 6.382 2.789 0.0062 0.2346 -0.4720 + 3627TIP3 H233441 6.691 6.517 2.720 -0.5272 -0.3053 -1.6205 + 3628TIP3 OH233442 2.307 2.469 2.178 -0.0060 0.2413 0.4131 + 3628TIP3 H133443 2.300 2.489 2.085 0.7320 0.3823 0.3805 + 3628TIP3 H233444 2.266 2.383 2.188 0.7614 -0.2012 -0.2060 + 3629TIP3 OH233445 1.114 7.428 2.609 -0.4625 -0.1142 -0.3951 + 3629TIP3 H133446 1.126 7.366 2.537 2.3135 0.3080 -0.4157 + 3629TIP3 H233447 1.163 7.389 2.682 -2.0339 0.1580 0.8702 + 3630TIP3 OH233448 6.919 1.189 8.143 0.2258 0.2528 -0.1404 + 3630TIP3 H133449 6.943 1.267 8.095 1.1747 -0.2206 -0.4469 + 3630TIP3 H233450 6.973 1.119 8.106 -0.9154 -0.6518 -0.1861 + 3631TIP3 OH233451 4.989 5.252 9.668 0.8930 0.2024 0.1424 + 3631TIP3 H133452 4.976 5.236 9.761 -1.7138 -2.5934 -0.5361 + 3631TIP3 H233453 4.900 5.261 9.633 1.7805 0.8070 -2.1550 + 3632TIP3 OH233454 0.547 4.350 2.885 -0.2040 -0.1254 -0.0136 + 3632TIP3 H133455 0.631 4.306 2.897 0.1580 0.2924 -0.9381 + 3632TIP3 H233456 0.557 4.433 2.931 -0.3776 -0.3856 0.5012 + 3633TIP3 OH233457 5.084 1.396 7.680 -0.3639 -0.2789 -0.3320 + 3633TIP3 H133458 5.142 1.437 7.616 0.7594 -0.4159 0.5760 + 3633TIP3 H233459 5.044 1.323 7.632 -1.4464 1.0600 -1.5863 + 3634TIP3 OH233460 6.397 7.529 1.821 -0.1204 -0.1233 -0.1687 + 3634TIP3 H133461 6.418 7.529 1.914 -1.4236 -1.6551 0.1686 + 3634TIP3 H233462 6.462 7.471 1.782 0.2139 0.2469 -0.1690 + 3635TIP3 OH233463 6.309 7.334 8.484 -0.4176 -0.1111 -0.3756 + 3635TIP3 H133464 6.234 7.390 8.464 0.4079 1.0750 -0.2484 + 3635TIP3 H233465 6.347 7.313 8.398 -0.9590 -0.7996 -0.4454 + 3636TIP3 OH233466 4.889 4.883 1.945 0.1437 0.2846 0.1879 + 3636TIP3 H133467 4.864 4.963 1.991 -1.1645 0.2633 -0.4450 + 3636TIP3 H233468 4.935 4.914 1.867 -0.5279 0.4233 -0.1525 + 3637TIP3 OH233469 7.012 4.900 8.067 0.0354 0.5094 -0.1299 + 3637TIP3 H133470 6.929 4.916 8.111 -0.2723 -0.3686 -0.3761 + 3637TIP3 H233471 7.045 4.987 8.045 -1.5605 0.8364 -1.4122 + 3638TIP3 OH233472 0.489 4.061 2.596 0.5799 -0.1127 -0.0538 + 3638TIP3 H133473 0.416 4.067 2.657 -0.8732 0.4055 -1.7595 + 3638TIP3 H233474 0.512 4.152 2.577 -0.3805 -0.2035 -1.8302 + 3639TIP3 OH233475 5.901 6.114 10.089 0.5722 0.4357 -0.2417 + 3639TIP3 H133476 5.884 6.186 10.150 2.6196 -1.5840 2.9845 + 3639TIP3 H233477 5.996 6.110 10.083 0.4470 -0.3805 -2.5565 + 3640TIP3 OH233478 1.718 4.716 0.981 -0.0016 0.4452 -0.9258 + 3640TIP3 H133479 1.625 4.708 0.961 -0.2774 -0.3675 0.5392 + 3640TIP3 H233480 1.735 4.648 1.046 1.7605 0.1846 -1.6038 + 3641TIP3 OH233481 5.193 5.792 6.662 0.0293 0.0441 -0.8205 + 3641TIP3 H133482 5.200 5.828 6.573 0.8875 0.2115 -0.6962 + 3641TIP3 H233483 5.121 5.841 6.702 -1.9456 -1.5913 -2.1286 + 3642TIP3 OH233484 2.527 1.794 10.064 0.1784 0.2792 -0.4899 + 3642TIP3 H133485 2.481 1.872 10.033 0.7461 0.4787 -0.8399 + 3642TIP3 H233486 2.569 1.823 10.145 -0.7860 -0.0696 0.1644 + 3643TIP3 OH233487 5.972 2.932 2.723 0.5601 0.2787 0.4563 + 3643TIP3 H133488 6.032 2.929 2.648 -0.2820 -1.8658 -0.2193 + 3643TIP3 H233489 6.011 2.872 2.787 -1.2684 -2.0335 -0.4272 + 3644TIP3 OH233490 2.265 0.756 8.688 -0.6069 -0.1547 0.0969 + 3644TIP3 H133491 2.354 0.747 8.654 -0.1181 0.9532 1.0052 + 3644TIP3 H233492 2.237 0.666 8.705 -0.1452 -0.6018 -1.3329 + 3645TIP3 OH233493 3.266 0.250 8.180 -0.0516 -0.0113 -0.0439 + 3645TIP3 H133494 3.298 0.211 8.261 -1.9665 -0.4827 0.5485 + 3645TIP3 H233495 3.252 0.176 8.121 0.1548 0.2015 -0.3598 + 3646TIP3 OH233496 3.269 6.939 9.806 -0.2194 0.4000 -0.0917 + 3646TIP3 H133497 3.289 7.001 9.736 0.4995 0.0705 -0.1920 + 3646TIP3 H233498 3.226 6.991 9.873 2.2615 1.4896 0.7707 + 3647TIP3 OH233499 0.949 6.308 6.938 0.0314 1.2361 -0.5870 + 3647TIP3 H133500 0.890 6.233 6.954 -1.5535 2.8711 2.0540 + 3647TIP3 H233501 1.036 6.274 6.959 -0.4828 -0.2051 -0.6634 + 3648TIP3 OH233502 2.066 4.120 9.515 0.4854 -0.3686 -0.4528 + 3648TIP3 H133503 2.062 4.029 9.547 -1.6676 0.4145 1.8037 + 3648TIP3 H233504 1.975 4.147 9.509 1.0240 1.2049 -2.7034 + 3649TIP3 OH233505 3.131 5.087 0.349 -0.0476 -0.7403 -0.2191 + 3649TIP3 H133506 3.076 5.009 0.340 -2.5978 0.8975 0.2965 + 3649TIP3 H233507 3.134 5.124 0.261 0.1353 -0.7569 -0.2204 + 3650TIP3 OH233508 2.436 6.365 8.078 0.0375 0.3514 0.3140 + 3650TIP3 H133509 2.396 6.394 8.160 0.2806 1.2413 0.1198 + 3650TIP3 H233510 2.401 6.424 8.011 0.5640 0.2244 -0.0823 + 3651TIP3 OH233511 1.949 0.741 8.545 0.0670 -0.4894 0.4593 + 3651TIP3 H133512 2.005 0.818 8.534 -1.9006 1.1189 1.1042 + 3651TIP3 H233513 1.969 0.686 8.469 -0.6569 2.1186 -1.8207 + 3652TIP3 OH233514 0.917 2.451 0.710 0.6536 -0.6672 0.0743 + 3652TIP3 H133515 0.888 2.411 0.629 -1.4873 -0.3934 0.6460 + 3652TIP3 H233516 0.941 2.541 0.686 -0.6472 -0.3682 -0.1659 + 3653TIP3 OH233517 5.746 5.938 7.935 -0.3218 -0.3704 -0.3644 + 3653TIP3 H133518 5.736 5.931 7.840 -2.3965 4.1569 -0.7265 + 3653TIP3 H233519 5.657 5.936 7.969 0.3035 -0.3984 1.3737 + 3654TIP3 OH233520 2.560 6.294 8.300 0.5402 0.2204 -0.2076 + 3654TIP3 H133521 2.573 6.384 8.332 0.7768 -0.0296 0.4257 + 3654TIP3 H233522 2.550 6.303 8.205 0.4047 0.9317 -0.1326 + 3655TIP3 OH233523 4.243 5.052 0.554 0.1947 -0.1256 -0.2389 + 3655TIP3 H133524 4.229 5.044 0.460 -0.7231 -2.0979 0.0371 + 3655TIP3 H233525 4.281 4.969 0.581 2.4152 1.1233 0.8541 + 3656TIP3 OH233526 6.894 6.207 1.382 -0.2923 -0.2602 -0.1859 + 3656TIP3 H133527 6.808 6.181 1.349 -0.0475 -1.2101 -0.1050 + 3656TIP3 H233528 6.875 6.257 1.461 -0.8419 1.3169 -1.2626 + 3657TIP3 OH233529 0.548 5.396 8.339 -0.3088 0.0247 0.5656 + 3657TIP3 H133530 0.508 5.459 8.399 -0.6677 -1.6937 2.2401 + 3657TIP3 H233531 0.629 5.370 8.382 1.0739 1.0567 -1.2621 + 3658TIP3 OH233532 3.319 6.526 0.358 -0.0362 0.4630 -0.1153 + 3658TIP3 H133533 3.359 6.439 0.370 -0.7474 0.1766 0.2267 + 3658TIP3 H233534 3.337 6.548 0.267 -1.4902 -0.9031 -0.7836 + 3659TIP3 OH233535 3.866 2.638 1.496 0.0321 -0.9703 0.3131 + 3659TIP3 H133536 3.949 2.683 1.481 1.1394 -3.5234 -2.1476 + 3659TIP3 H233537 3.861 2.627 1.591 1.0295 1.7336 0.7546 + 3660TIP3 OH233538 0.259 2.867 8.298 -0.0835 -0.9460 0.3667 + 3660TIP3 H133539 0.319 2.794 8.282 -0.3582 -1.3161 0.9713 + 3660TIP3 H233540 0.183 2.848 8.242 -0.8814 -2.0357 1.7498 + 3661TIP3 OH233541 5.772 0.843 7.637 -0.5368 -0.1314 -0.1855 + 3661TIP3 H133542 5.731 0.889 7.710 0.9561 -1.0690 1.3409 + 3661TIP3 H233543 5.707 0.844 7.568 -2.4930 -0.2227 1.5650 + 3662TIP3 OH233544 1.424 0.789 8.793 -0.3226 -0.1153 0.2732 + 3662TIP3 H133545 1.343 0.777 8.744 -0.1255 0.8835 -0.3408 + 3662TIP3 H233546 1.484 0.829 8.730 1.2131 -2.3608 0.2120 + 3663TIP3 OH233547 5.166 2.272 8.090 -0.2537 -0.2381 -0.1547 + 3663TIP3 H133548 5.173 2.364 8.066 -0.3847 0.4215 2.1182 + 3663TIP3 H233549 5.097 2.269 8.156 2.0849 -1.3177 2.4453 + 3664TIP3 OH233550 3.350 4.330 1.753 -0.6136 0.4630 0.3231 + 3664TIP3 H133551 3.428 4.383 1.739 -0.1554 -0.2118 0.2993 + 3664TIP3 H233552 3.383 4.244 1.778 -1.3501 0.1961 0.4081 + 3665TIP3 OH233553 6.593 3.879 1.567 0.2996 -0.3701 -0.3210 + 3665TIP3 H133554 6.568 3.969 1.549 2.0519 0.3016 0.3942 + 3665TIP3 H233555 6.600 3.839 1.480 0.9247 0.6020 -0.7402 + 3666TIP3 OH233556 1.083 5.641 2.797 0.1790 -0.5253 0.2891 + 3666TIP3 H133557 1.049 5.712 2.850 -0.7461 0.0210 -0.9977 + 3666TIP3 H233558 1.081 5.565 2.855 -0.5631 0.1036 1.1098 + 3667TIP3 OH233559 6.221 2.996 3.136 -0.3071 -0.1200 -0.0793 + 3667TIP3 H133560 6.185 3.043 3.060 -1.5409 -1.6763 -0.4840 + 3667TIP3 H233561 6.316 3.006 3.126 -0.4861 0.7771 -1.1222 + 3668TIP3 OH233562 1.359 6.466 8.542 0.6815 0.1705 0.0486 + 3668TIP3 H133563 1.383 6.373 8.542 -0.8833 -0.2722 1.1193 + 3668TIP3 H233564 1.404 6.503 8.619 0.8583 0.1864 -0.0605 + 3669TIP3 OH233565 2.925 3.697 8.531 0.5210 -0.0661 0.1252 + 3669TIP3 H133566 2.851 3.643 8.560 -0.0438 0.3497 -0.5060 + 3669TIP3 H233567 2.884 3.774 8.492 1.1797 -0.9862 -2.6149 + 3670TIP3 OH233568 3.302 3.827 2.464 -0.0556 0.7753 0.0618 + 3670TIP3 H133569 3.247 3.751 2.483 -0.0079 0.7326 0.0288 + 3670TIP3 H233570 3.306 3.832 2.369 2.0714 -0.7604 -0.0185 + 3671TIP3 OH233571 4.870 7.361 8.005 0.2116 -0.1723 -0.4612 + 3671TIP3 H133572 4.882 7.270 8.029 1.1859 0.1909 0.5445 + 3671TIP3 H233573 4.949 7.405 8.038 0.1047 0.9093 -1.5611 + 3672TIP3 OH233574 2.919 0.071 8.142 -0.0858 -0.3686 0.4238 + 3672TIP3 H133575 2.852 0.137 8.125 0.1827 -0.1267 0.3015 + 3672TIP3 H233576 2.983 0.116 8.198 -1.1089 -1.2243 2.3859 + 3673TIP3 OH233577 3.324 3.832 2.202 -0.4025 0.1358 0.0781 + 3673TIP3 H133578 3.314 3.779 2.123 0.4057 -0.8661 0.6233 + 3673TIP3 H233579 3.296 3.920 2.176 -1.3972 -0.4623 -0.9568 + 3674TIP3 OH233580 2.162 5.201 8.234 0.5637 -0.2474 -0.0044 + 3674TIP3 H133581 2.204 5.273 8.186 -0.2940 0.9337 0.9646 + 3674TIP3 H233582 2.077 5.190 8.192 1.1133 -1.4688 -0.8513 + 3675TIP3 OH233583 6.210 2.456 9.319 0.3747 0.8469 -0.6137 + 3675TIP3 H133584 6.244 2.441 9.407 0.3474 1.4281 -0.5030 + 3675TIP3 H233585 6.281 2.426 9.261 0.1583 -0.1024 -0.4102 + 3676TIP3 OH233586 5.174 0.761 2.762 -0.0329 -0.2211 0.0567 + 3676TIP3 H133587 5.154 0.700 2.691 -2.3298 -0.3863 0.7608 + 3676TIP3 H233588 5.091 0.772 2.809 0.8218 1.7916 1.2496 + 3677TIP3 OH233589 3.581 5.591 2.304 -0.4691 0.8339 0.0370 + 3677TIP3 H133590 3.588 5.499 2.282 -0.7985 0.9284 -0.4697 + 3677TIP3 H233591 3.491 5.602 2.335 -0.4225 0.9835 0.1247 + 3678TIP3 OH233592 0.522 0.587 1.134 0.2516 -0.3884 -0.0673 + 3678TIP3 H133593 0.578 0.586 1.212 1.3465 -2.7006 -0.7932 + 3678TIP3 H233594 0.444 0.537 1.160 1.1244 -2.1824 -0.7138 + 3679TIP3 OH233595 4.166 7.332 2.463 -0.2814 0.4750 0.1505 + 3679TIP3 H133596 4.190 7.240 2.454 -0.1721 0.5352 -0.1647 + 3679TIP3 H233597 4.233 7.369 2.520 -0.2684 0.3842 0.1944 + 3680TIP3 OH233598 3.282 0.270 8.602 -0.2030 -0.3661 -0.1829 + 3680TIP3 H133599 3.315 0.240 8.517 -1.0730 0.1879 -0.7472 + 3680TIP3 H233600 3.187 0.271 8.590 -0.2705 1.3825 0.2050 + 3681TIP3 OH233601 5.451 2.714 7.330 -0.9324 -0.6456 0.0916 + 3681TIP3 H133602 5.430 2.638 7.275 -0.8366 -0.0564 -0.7769 + 3681TIP3 H233603 5.524 2.756 7.285 1.0331 -1.6843 2.1155 + 3682TIP3 OH233604 0.893 3.147 7.676 0.3031 -0.3505 0.1129 + 3682TIP3 H133605 0.900 3.074 7.738 -1.0330 -0.0310 0.6714 + 3682TIP3 H233606 0.811 3.132 7.630 -2.1614 2.7480 2.9591 + 3683TIP3 OH233607 7.312 2.262 8.473 0.5104 1.0732 0.2215 + 3683TIP3 H133608 7.227 2.218 8.481 0.4022 1.2289 -0.0537 + 3683TIP3 H233609 7.374 2.191 8.456 0.1906 1.1034 -1.2437 + 3684TIP3 OH233610 0.975 4.457 2.465 0.0022 -0.0024 -0.0165 + 3684TIP3 H133611 1.068 4.443 2.447 0.2393 1.5168 -0.0774 + 3684TIP3 H233612 0.973 4.495 2.553 -0.4141 1.5534 -0.6728 + 3685TIP3 OH233613 2.521 4.329 1.115 0.6168 0.3528 0.4232 + 3685TIP3 H133614 2.449 4.376 1.073 -0.1787 0.3764 1.7555 + 3685TIP3 H233615 2.489 4.239 1.124 1.1258 0.1465 0.1636 + 3686TIP3 OH233616 3.101 6.240 0.264 -0.2117 -0.1123 -0.0911 + 3686TIP3 H133617 3.055 6.162 0.296 -1.2165 0.8526 0.9249 + 3686TIP3 H233618 3.042 6.312 0.286 1.2068 1.0473 0.0164 + 3687TIP3 OH233619 2.779 4.825 6.647 0.7808 0.2165 -0.3714 + 3687TIP3 H133620 2.810 4.753 6.702 0.4792 0.7526 0.5213 + 3687TIP3 H233621 2.684 4.823 6.656 0.6873 -0.0374 -1.3323 + 3688TIP3 OH233622 0.857 5.613 8.411 -0.4999 -0.0715 -0.3804 + 3688TIP3 H133623 0.935 5.637 8.361 -0.1035 1.7751 0.9956 + 3688TIP3 H233624 0.784 5.656 8.365 -0.6592 -1.3747 -1.3779 + 3689TIP3 OH233625 1.317 7.254 1.743 0.4470 -0.0664 -0.2123 + 3689TIP3 H133626 1.251 7.190 1.719 -0.2704 0.7845 -0.5593 + 3689TIP3 H233627 1.368 7.211 1.812 -0.5580 -0.6836 0.1712 + 3690TIP3 OH233628 0.154 4.503 2.278 0.2628 -0.3280 -0.1891 + 3690TIP3 H133629 0.164 4.422 2.229 0.9296 0.2372 -1.0285 + 3690TIP3 H233630 0.227 4.558 2.249 0.7479 -0.0129 1.5388 + 3691TIP3 OH233631 0.429 4.373 1.732 -0.5574 0.1780 0.0895 + 3691TIP3 H133632 0.339 4.345 1.752 -0.8095 1.2267 0.4845 + 3691TIP3 H233633 0.422 4.468 1.722 0.1604 0.0569 -1.8294 + 3692TIP3 OH233634 3.134 4.901 9.921 0.1027 -0.5004 0.3187 + 3692TIP3 H133635 3.092 4.836 9.864 0.9126 -0.1827 -0.6632 + 3692TIP3 H233636 3.148 4.977 9.864 1.8117 -0.5267 0.6658 + 3693TIP3 OH233637 3.217 4.289 8.239 -0.2836 -0.1546 0.5031 + 3693TIP3 H133638 3.238 4.292 8.332 0.5216 -0.7828 0.3539 + 3693TIP3 H233639 3.302 4.291 8.195 -0.5945 -1.2631 -0.1732 + 3694TIP3 OH233640 6.954 4.359 2.334 -0.2126 -0.1366 0.3393 + 3694TIP3 H133641 6.937 4.450 2.312 -1.2286 -0.5311 -0.5877 + 3694TIP3 H233642 6.914 4.348 2.421 -1.5343 -0.0892 -0.2321 + 3695TIP3 OH233643 5.071 3.454 8.992 -0.7083 0.0273 0.2578 + 3695TIP3 H133644 5.104 3.544 8.993 -2.6976 0.8039 0.2152 + 3695TIP3 H233645 5.144 3.403 8.957 1.5085 1.1422 2.8281 + 3696TIP3 OH233646 4.855 6.263 1.753 0.1454 -0.1105 -0.2597 + 3696TIP3 H133647 4.941 6.295 1.727 1.0523 -1.5976 0.7444 + 3696TIP3 H233648 4.795 6.294 1.685 1.4138 1.2183 -0.8042 + 3697TIP3 OH233649 2.847 0.302 7.868 0.3472 0.3981 0.1919 + 3697TIP3 H133650 2.795 0.221 7.874 2.2194 -0.9127 -0.2523 + 3697TIP3 H233651 2.847 0.324 7.775 -0.0468 0.8613 0.2948 + 3698TIP3 OH233652 2.047 5.803 9.577 0.0364 0.2111 0.0455 + 3698TIP3 H133653 2.123 5.857 9.557 0.2362 -0.4106 -0.9127 + 3698TIP3 H233654 2.072 5.715 9.548 -0.4698 -0.3059 1.1322 + 3699TIP3 OH233655 1.688 4.989 7.532 0.6143 -0.0618 0.1833 + 3699TIP3 H133656 1.770 4.972 7.486 -0.1720 0.2493 -1.4146 + 3699TIP3 H233657 1.643 4.905 7.533 0.4496 0.0250 0.0195 + 3700TIP3 OH233658 4.687 1.152 1.451 0.2438 0.1386 -0.8268 + 3700TIP3 H133659 4.745 1.160 1.376 1.8883 -3.0042 -0.0868 + 3700TIP3 H233660 4.695 1.060 1.478 -0.7710 0.9246 2.7690 + 3701TIP3 OH233661 6.773 5.502 0.670 -0.2246 -0.2312 0.0192 + 3701TIP3 H133662 6.789 5.459 0.586 0.0618 -0.3090 0.1150 + 3701TIP3 H233663 6.710 5.571 0.650 0.9140 0.6786 -0.5235 + 3702TIP3 OH233664 7.004 2.504 0.253 -0.1060 -0.3521 -0.1191 + 3702TIP3 H133665 7.001 2.589 0.208 -1.6004 -0.5836 -0.5030 + 3702TIP3 H233666 6.935 2.452 0.211 -0.0512 -1.3393 0.9559 + 3703TIP3 OH233667 2.316 5.462 8.826 -0.2269 -0.1579 -0.1101 + 3703TIP3 H133668 2.243 5.451 8.766 -1.5218 -0.1613 1.4129 + 3703TIP3 H233669 2.328 5.377 8.867 0.1409 0.0342 0.1969 + 3704TIP3 OH233670 2.234 3.837 8.253 -0.1424 0.4160 -0.0332 + 3704TIP3 H133671 2.280 3.754 8.239 -0.3832 0.1909 0.4773 + 3704TIP3 H233672 2.300 3.904 8.234 0.9815 0.0944 2.3794 + 3705TIP3 OH233673 6.320 0.523 2.390 0.1036 -0.1577 0.5159 + 3705TIP3 H133674 6.264 0.522 2.312 0.1681 -0.4715 0.4696 + 3705TIP3 H233675 6.285 0.453 2.445 1.6146 -1.7113 -0.3739 + 3706TIP3 OH233676 4.340 1.733 7.515 -0.0762 -0.9343 -0.7427 + 3706TIP3 H133677 4.314 1.814 7.470 -0.9515 -0.8822 -0.1635 + 3706TIP3 H233678 4.262 1.677 7.512 0.4080 -1.6121 -0.8121 + 3707TIP3 OH233679 4.476 6.575 8.551 0.7438 -0.0189 0.1950 + 3707TIP3 H133680 4.535 6.513 8.594 2.0471 1.7023 0.9883 + 3707TIP3 H233681 4.495 6.565 8.457 0.3994 -1.3208 0.2486 + 3708TIP3 OH233682 3.554 2.330 2.468 0.2506 0.5448 -0.1746 + 3708TIP3 H133683 3.592 2.298 2.550 0.3217 1.0508 -0.0065 + 3708TIP3 H233684 3.465 2.355 2.491 -0.2619 -0.8154 -0.6121 + 3709TIP3 OH233685 2.407 3.443 6.856 -0.0857 0.6242 1.1352 + 3709TIP3 H133686 2.443 3.417 6.941 -0.0620 -4.3797 -0.1005 + 3709TIP3 H233687 2.483 3.477 6.807 1.1516 -1.4649 1.4709 + 3710TIP3 OH233688 5.498 1.730 8.970 0.3923 -0.3390 -0.2418 + 3710TIP3 H133689 5.525 1.677 9.045 -2.1302 -0.3372 0.7643 + 3710TIP3 H233690 5.435 1.675 8.924 -2.1376 1.5375 0.7086 + 3711TIP3 OH233691 4.124 0.634 1.334 -0.5626 0.0633 0.1560 + 3711TIP3 H133692 4.139 0.675 1.419 1.2837 0.2667 -0.2178 + 3711TIP3 H233693 4.062 0.563 1.352 -0.7709 0.5649 1.5195 + 3712TIP3 OH233694 5.627 1.489 2.346 -0.1628 0.1711 -0.0657 + 3712TIP3 H133695 5.630 1.395 2.366 0.0705 0.0933 -0.4632 + 3712TIP3 H233696 5.583 1.494 2.261 -0.9701 0.4869 0.3626 + 3713TIP3 OH233697 4.699 2.613 8.234 -0.1544 -0.4806 0.1338 + 3713TIP3 H133698 4.669 2.704 8.232 3.0022 0.6730 -0.0823 + 3713TIP3 H233699 4.684 2.584 8.324 1.1042 1.1492 0.9052 + 3714TIP3 OH233700 4.701 1.683 9.376 -0.0343 -0.6900 -0.2580 + 3714TIP3 H133701 4.636 1.752 9.361 0.5861 0.1547 0.7616 + 3714TIP3 H233702 4.654 1.616 9.426 -0.6495 -1.0246 -1.2766 + 3715TIP3 OH233703 3.787 4.409 10.026 -0.9198 -0.1148 -0.1744 + 3715TIP3 H133704 3.829 4.326 10.005 2.5333 1.9657 -2.5640 + 3715TIP3 H233705 3.757 4.442 9.941 0.7835 2.4118 0.0827 + 3716TIP3 OH233706 7.527 1.796 0.216 0.1401 -0.0256 -0.2150 + 3716TIP3 H133707 7.504 1.773 0.306 -0.3809 -1.3028 -0.6526 + 3716TIP3 H233708 7.533 1.891 0.217 1.8235 -0.0976 1.5461 + 3717TIP3 OH233709 2.351 2.796 2.234 -0.7190 -0.1936 0.3952 + 3717TIP3 H133710 2.283 2.861 2.252 -0.7231 0.6387 -2.2725 + 3717TIP3 H233711 2.342 2.777 2.141 0.6980 -2.4433 0.6533 + 3718TIP3 OH233712 3.936 3.910 7.551 -0.1673 0.2114 0.1852 + 3718TIP3 H133713 3.867 3.976 7.538 0.6481 1.1205 0.3375 + 3718TIP3 H233714 3.915 3.841 7.488 -0.3952 1.1641 -0.8187 + 3719TIP3 OH233715 7.285 5.172 6.539 0.0130 -0.0452 -0.2946 + 3719TIP3 H133716 7.300 5.267 6.537 0.4568 -0.1055 0.0163 + 3719TIP3 H233717 7.203 5.162 6.587 0.0701 0.1691 -0.1503 + 3720TIP3 OH233718 5.464 7.102 1.221 0.2952 -0.5480 -0.1617 + 3720TIP3 H133719 5.551 7.090 1.183 0.8095 -0.2830 0.8984 + 3720TIP3 H233720 5.472 7.181 1.274 -1.1868 0.7380 -1.7066 + 3721TIP3 OH233721 0.154 1.190 9.359 0.4666 -0.4629 0.1550 + 3721TIP3 H133722 0.127 1.219 9.272 -3.4493 0.2958 1.4340 + 3721TIP3 H233723 0.158 1.271 9.411 1.1802 -1.0675 1.0803 + 3722TIP3 OH233724 6.426 0.972 8.981 0.3368 0.2185 0.4484 + 3722TIP3 H133725 6.352 0.917 8.956 -1.1120 2.2571 0.1059 + 3722TIP3 H233726 6.462 1.004 8.898 -0.6972 2.1259 0.6946 + 3723TIP3 OH233727 4.987 7.521 2.285 0.6081 -0.7315 -0.0680 + 3723TIP3 H133728 4.920 7.569 2.237 -0.8380 -0.6771 1.8718 + 3723TIP3 H233729 5.040 7.589 2.326 0.0760 -0.7565 0.6841 + 3724TIP3 OH233730 4.373 5.479 7.437 -0.1117 0.2004 -0.2320 + 3724TIP3 H133731 4.352 5.453 7.347 2.0387 0.7722 -0.9601 + 3724TIP3 H233732 4.375 5.575 7.435 -1.4124 0.2820 0.8019 + 3725TIP3 OH233733 3.091 4.046 0.558 0.3436 0.3470 0.2613 + 3725TIP3 H133734 3.088 4.141 0.568 1.0005 0.4888 -0.7353 + 3725TIP3 H233735 3.029 4.027 0.488 -2.0715 -0.3204 2.4321 + 3726TIP3 OH233736 3.044 2.881 9.307 0.4747 0.8055 0.0245 + 3726TIP3 H133737 2.966 2.927 9.275 -0.5331 0.1611 1.4822 + 3726TIP3 H233738 3.017 2.840 9.389 2.6211 1.3439 1.0828 + 3727TIP3 OH233739 1.162 4.559 7.974 -0.3600 0.4168 -0.4299 + 3727TIP3 H133740 1.167 4.640 8.026 1.1193 -0.4752 0.9225 + 3727TIP3 H233741 1.161 4.489 8.039 -0.4353 -0.6982 -1.5920 + 3728TIP3 OH233742 3.302 2.972 1.665 -0.0300 0.3086 -0.9174 + 3728TIP3 H133743 3.233 2.929 1.615 -1.4676 1.5456 -0.1098 + 3728TIP3 H233744 3.326 2.909 1.732 -0.4360 -0.1172 -1.1661 + 3729TIP3 OH233745 0.776 6.749 1.181 0.6045 0.0304 0.2263 + 3729TIP3 H133746 0.839 6.769 1.250 0.2422 2.6829 -0.1163 + 3729TIP3 H233747 0.703 6.810 1.196 -1.0870 -1.7049 -0.4666 + 3730TIP3 OH233748 7.214 0.292 2.596 1.0227 0.6301 -0.0129 + 3730TIP3 H133749 7.264 0.373 2.584 -0.3095 1.4816 -0.0016 + 3730TIP3 H233750 7.161 0.284 2.517 1.2919 -0.3651 -0.1124 + 3731TIP3 OH233751 5.782 7.413 2.889 -0.8477 0.2468 -0.0112 + 3731TIP3 H133752 5.709 7.361 2.856 -1.3594 1.5935 -1.0752 + 3731TIP3 H233753 5.787 7.391 2.982 1.8576 -5.1781 -0.9979 + 3732TIP3 OH233754 2.296 7.034 2.013 -0.0253 0.1156 -0.4597 + 3732TIP3 H133755 2.270 6.948 1.978 0.1513 -0.2243 0.2308 + 3732TIP3 H233756 2.229 7.054 2.078 0.9210 -0.3611 0.7053 + 3733TIP3 OH233757 1.759 5.981 3.152 -0.1503 -0.2363 0.1984 + 3733TIP3 H133758 1.836 6.006 3.100 -0.1943 0.6696 0.5399 + 3733TIP3 H233759 1.688 6.035 3.117 -0.6098 -0.9914 -0.0409 + 3734TIP3 OH233760 1.558 7.482 0.271 0.5213 0.0468 0.7416 + 3734TIP3 H133761 1.515 7.398 0.287 3.0922 -1.6031 -0.4583 + 3734TIP3 H233762 1.633 7.461 0.216 1.8773 3.0073 1.2663 + 3735TIP3 OH233763 4.874 6.967 2.261 -0.5558 0.3432 0.1015 + 3735TIP3 H133764 4.947 7.007 2.308 -1.3140 -1.8020 3.4491 + 3735TIP3 H233765 4.897 6.874 2.255 -1.3011 0.2290 -2.4126 + 3736TIP3 OH233766 6.513 2.270 7.350 -0.0962 0.1911 0.2200 + 3736TIP3 H133767 6.511 2.186 7.305 0.2908 0.1637 0.2561 + 3736TIP3 H233768 6.421 2.288 7.371 -0.1590 -0.2953 0.3529 + 3737TIP3 OH233769 5.781 2.159 1.815 -0.2611 -0.6489 -0.2361 + 3737TIP3 H133770 5.842 2.232 1.801 -2.0312 1.2686 1.3296 + 3737TIP3 H233771 5.716 2.194 1.875 -1.6912 -3.3158 -0.0873 + 3738TIP3 OH233772 0.794 5.688 0.974 0.6604 0.1003 -0.5839 + 3738TIP3 H133773 0.787 5.780 0.950 0.5154 0.5208 0.9324 + 3738TIP3 H233774 0.788 5.640 0.891 0.5304 1.4371 -1.3701 + 3739TIP3 OH233775 3.352 5.177 1.528 0.4867 -0.1357 -0.6244 + 3739TIP3 H133776 3.446 5.183 1.507 0.4539 2.0604 -0.3409 + 3739TIP3 H233777 3.348 5.192 1.622 -0.2819 2.1697 -0.9591 + 3740TIP3 OH233778 3.307 3.035 7.061 -0.2005 -0.0491 0.4005 + 3740TIP3 H133779 3.314 3.095 6.987 0.1301 -0.6268 -0.0429 + 3740TIP3 H233780 3.301 3.092 7.138 0.6410 0.5527 0.0365 + 3741TIP3 OH233781 2.717 4.090 0.214 -0.2321 -0.3975 -0.4913 + 3741TIP3 H133782 2.746 4.055 0.299 -0.5550 -1.1774 -0.6904 + 3741TIP3 H233783 2.624 4.071 0.211 -0.5052 0.8530 -0.4496 + 3742TIP3 OH233784 2.815 4.040 1.600 0.3338 0.2296 -0.2229 + 3742TIP3 H133785 2.895 3.988 1.593 1.3795 1.7634 -0.1067 + 3742TIP3 H233786 2.811 4.067 1.692 0.6174 1.5387 -0.5684 + 3743TIP3 OH233787 5.727 4.425 7.634 0.3665 0.2094 0.0179 + 3743TIP3 H133788 5.746 4.331 7.629 -0.3739 0.1198 -1.8868 + 3743TIP3 H233789 5.806 4.463 7.670 0.1448 -1.2807 2.2974 + 3744TIP3 OH233790 0.495 1.433 8.856 0.0699 0.2666 -0.0266 + 3744TIP3 H133791 0.474 1.453 8.765 0.2543 -0.9872 -0.3552 + 3744TIP3 H233792 0.482 1.338 8.864 2.4869 -0.0664 0.5943 + 3745TIP3 OH233793 0.481 3.322 0.616 0.4014 -0.3821 -0.3561 + 3745TIP3 H133794 0.464 3.405 0.660 1.1479 1.5902 -3.4604 + 3745TIP3 H233795 0.395 3.285 0.599 -0.0067 0.4249 -0.0905 + 3746TIP3 OH233796 0.020 7.273 9.675 0.7407 0.4156 0.9976 + 3746TIP3 H133797 -0.011 7.287 9.764 0.1144 0.5863 0.7606 + 3746TIP3 H233798 -0.053 7.303 9.620 0.0388 -2.1151 0.4421 + 3747TIP3 OH233799 2.608 2.421 1.893 -0.2564 0.0236 -0.0651 + 3747TIP3 H133800 2.606 2.325 1.901 -2.8799 0.1520 3.4651 + 3747TIP3 H233801 2.528 2.442 1.844 -0.6057 0.3993 0.6394 + 3748TIP3 OH233802 6.248 4.701 1.452 0.3561 -0.0846 0.0891 + 3748TIP3 H133803 6.160 4.709 1.489 0.2468 -0.8423 0.0229 + 3748TIP3 H233804 6.279 4.615 1.483 0.5106 -0.4547 -1.0579 + 3749TIP3 OH233805 5.667 0.558 7.685 0.0128 0.4772 0.0056 + 3749TIP3 H133806 5.692 0.539 7.595 -0.0606 0.6324 -0.0461 + 3749TIP3 H233807 5.676 0.653 7.694 -0.0090 0.4666 0.1524 + 3750TIP3 OH233808 4.697 5.249 0.551 -0.4937 -0.3815 0.4226 + 3750TIP3 H133809 4.657 5.186 0.611 -0.3985 -1.7603 -0.8762 + 3750TIP3 H233810 4.743 5.194 0.486 -2.3714 0.8713 -2.1614 + 3751TIP3 OH233811 5.365 6.086 1.097 -0.7790 -0.1553 0.0344 + 3751TIP3 H133812 5.350 6.133 1.015 0.0794 0.7564 0.3730 + 3751TIP3 H233813 5.441 6.031 1.079 0.6837 1.5198 0.7462 + 3752TIP3 OH233814 7.069 2.430 9.955 -0.4935 0.1788 0.4128 + 3752TIP3 H133815 7.152 2.386 9.972 -0.7602 -0.2041 0.7721 + 3752TIP3 H233816 7.006 2.383 10.009 -0.9599 0.4074 0.0803 + 3753TIP3 OH233817 3.059 2.762 2.559 0.1840 -0.2319 -0.3948 + 3753TIP3 H133818 2.979 2.745 2.609 1.1383 -0.1196 1.2558 + 3753TIP3 H233819 3.130 2.734 2.618 1.4089 0.8336 -1.3105 + 3754TIP3 OH233820 1.898 6.189 6.492 -0.4071 0.6471 -0.1777 + 3754TIP3 H133821 1.962 6.175 6.423 1.9741 -0.1159 2.0633 + 3754TIP3 H233822 1.917 6.277 6.525 -1.9576 1.2742 -0.8203 + 3755TIP3 OH233823 6.555 2.819 10.020 0.7745 -0.3515 -0.2779 + 3755TIP3 H133824 6.637 2.788 9.980 1.1163 -0.4164 0.4667 + 3755TIP3 H233825 6.575 2.908 10.049 0.9925 -0.8312 1.0848 + 3756TIP3 OH233826 6.161 3.429 8.872 0.1079 -0.8717 -0.0099 + 3756TIP3 H133827 6.099 3.409 8.801 0.6299 -0.7565 -0.5097 + 3756TIP3 H233828 6.247 3.416 8.832 0.4078 -1.1279 0.7052 + 3757TIP3 OH233829 7.247 2.790 7.212 0.2587 -0.0468 0.2216 + 3757TIP3 H133830 7.196 2.809 7.133 0.9883 -1.2239 -0.5705 + 3757TIP3 H233831 7.326 2.842 7.204 -0.7039 1.7107 1.4090 + 3758TIP3 OH233832 7.039 2.672 0.655 0.1956 -0.9820 0.0918 + 3758TIP3 H133833 7.015 2.764 0.641 0.5522 -1.0672 -1.2100 + 3758TIP3 H233834 6.960 2.623 0.637 0.3089 -1.0046 -0.3478 + 3759TIP3 OH233835 5.116 4.488 8.006 0.0706 0.3384 -0.3105 + 3759TIP3 H133836 5.078 4.416 7.956 1.8809 0.4023 -1.9077 + 3759TIP3 H233837 5.210 4.474 8.000 0.4941 2.9963 -0.9504 + 3760TIP3 OH233838 5.682 2.928 8.849 -0.4983 -0.1440 -0.3719 + 3760TIP3 H133839 5.620 2.909 8.919 -0.3285 -0.5214 -0.3200 + 3760TIP3 H233840 5.738 2.851 8.845 -1.3158 -0.7000 -1.7959 + 3761TIP3 OH233841 6.104 2.318 9.974 0.1618 -0.0481 -0.1264 + 3761TIP3 H133842 6.044 2.388 9.998 -1.2897 -0.7735 -1.4545 + 3761TIP3 H233843 6.166 2.313 10.046 -1.7866 0.2799 1.6648 + 3762TIP3 OH233844 7.369 3.732 7.410 0.6066 -0.0203 -0.5413 + 3762TIP3 H133845 7.393 3.752 7.501 -2.5892 -1.1324 0.6988 + 3762TIP3 H233846 7.357 3.637 7.409 0.1618 0.0268 -2.0212 + 3763TIP3 OH233847 6.651 6.500 9.871 -0.5412 0.3926 -0.2282 + 3763TIP3 H133848 6.624 6.564 9.937 1.4906 0.1460 0.9528 + 3763TIP3 H233849 6.727 6.456 9.910 -0.2533 -0.9070 -2.0904 + 3764TIP3 OH233850 4.778 6.473 2.382 0.0595 -0.3535 -0.1305 + 3764TIP3 H133851 4.799 6.413 2.454 0.3685 0.6668 0.6527 + 3764TIP3 H233852 4.854 6.469 2.325 0.1639 -0.5467 0.0193 + 3765TIP3 OH233853 1.084 3.545 8.823 -0.3205 -0.1411 -0.2853 + 3765TIP3 H133854 1.035 3.497 8.757 -0.1562 -1.5740 0.5924 + 3765TIP3 H233855 1.111 3.479 8.886 1.6402 0.7992 -0.0525 + 3766TIP3 OH233856 1.884 6.249 0.194 -0.0022 0.7190 0.3335 + 3766TIP3 H133857 1.960 6.299 0.164 0.0304 0.8308 0.5998 + 3766TIP3 H233858 1.819 6.314 0.218 0.3494 0.6731 1.4920 + 3767TIP3 OH233859 4.866 0.975 8.685 0.5563 0.1066 0.0006 + 3767TIP3 H133860 4.957 0.968 8.711 0.6977 -0.7716 -0.6872 + 3767TIP3 H233861 4.834 1.054 8.729 1.6595 0.4619 0.1806 + 3768TIP3 OH233862 2.267 5.581 0.293 -0.2763 0.3164 0.4170 + 3768TIP3 H133863 2.319 5.517 0.245 -0.0589 0.0556 0.9969 + 3768TIP3 H233864 2.177 5.549 0.283 -0.2794 0.4743 -0.1315 + 3769TIP3 OH233865 5.142 4.495 8.268 -0.3071 0.3874 0.0968 + 3769TIP3 H133866 5.091 4.414 8.274 2.4372 -1.4918 0.4460 + 3769TIP3 H233867 5.149 4.512 8.174 0.4182 -0.8081 -0.1014 + 3770TIP3 OH233868 4.845 5.968 1.267 0.3784 0.4285 -0.3425 + 3770TIP3 H133869 4.808 5.880 1.255 -1.4214 1.0767 0.2500 + 3770TIP3 H233870 4.940 5.954 1.260 0.3526 -1.9878 2.1044 + 3771TIP3 OH233871 3.692 7.233 2.190 0.2946 0.3591 -0.1299 + 3771TIP3 H133872 3.687 7.274 2.276 0.4791 1.0174 -0.4236 + 3771TIP3 H233873 3.785 7.229 2.170 0.3078 -0.6081 0.0723 + 3772TIP3 OH233874 7.260 3.473 7.750 -0.3956 -0.3722 -0.0748 + 3772TIP3 H133875 7.171 3.476 7.785 -0.5792 1.0926 -0.5692 + 3772TIP3 H233876 7.278 3.380 7.736 -1.6010 -0.7293 0.6318 + 3773TIP3 OH233877 4.629 4.511 1.092 0.4093 -0.4935 -0.0059 + 3773TIP3 H133878 4.644 4.556 1.009 0.3793 -2.3081 -1.0583 + 3773TIP3 H233879 4.716 4.484 1.121 0.3470 -0.5353 0.1425 + 3774TIP3 OH233880 6.928 5.345 7.175 0.4189 0.3243 -0.3328 + 3774TIP3 H133881 6.883 5.379 7.097 1.0319 -0.1879 -0.9141 + 3774TIP3 H233882 7.002 5.296 7.141 -0.7388 -2.1216 0.4405 + 3775TIP3 OH233883 4.766 2.609 1.428 0.4215 0.1159 0.2264 + 3775TIP3 H133884 4.747 2.666 1.354 0.6894 1.2021 0.9837 + 3775TIP3 H233885 4.764 2.520 1.390 0.0100 0.6059 -0.9576 + 3776TIP3 OH233886 3.707 2.414 8.028 -0.4405 0.4723 0.8664 + 3776TIP3 H133887 3.780 2.453 8.076 -0.8697 0.9159 1.1540 + 3776TIP3 H233888 3.750 2.352 7.968 0.1123 0.0891 1.6329 + 3777TIP3 OH233889 7.130 0.413 7.085 -0.0194 0.0563 0.3510 + 3777TIP3 H133890 7.210 0.449 7.048 0.2519 -1.3316 -0.5177 + 3777TIP3 H233891 7.159 0.351 7.151 -0.3433 -0.6140 -0.1163 + 3778TIP3 OH233892 3.647 2.547 7.142 0.6351 -0.8203 -0.1250 + 3778TIP3 H133893 3.556 2.541 7.172 1.1831 -2.2537 1.3906 + 3778TIP3 H233894 3.641 2.587 7.055 -1.3748 -0.2449 0.2244 + 3779TIP3 OH233895 5.281 2.547 9.269 0.2525 -0.4345 -0.4648 + 3779TIP3 H133896 5.198 2.572 9.310 -0.5382 -2.5241 -0.6623 + 3779TIP3 H233897 5.262 2.551 9.175 -0.9147 -4.4115 -0.5731 + 3780TIP3 OH233898 6.202 0.251 9.373 -0.0726 0.3727 0.4035 + 3780TIP3 H133899 6.145 0.297 9.435 -1.0303 -0.5065 0.1981 + 3780TIP3 H233900 6.149 0.178 9.341 0.8712 0.0444 -0.4631 + 3781TIP3 OH233901 3.463 0.453 8.079 -0.0213 0.1167 0.4292 + 3781TIP3 H133902 3.383 0.423 8.123 -0.3962 0.2354 -0.1666 + 3781TIP3 H233903 3.464 0.406 7.996 0.1020 0.7191 0.0830 + 3782TIP3 OH233904 6.141 2.985 2.518 -0.2580 -0.7184 -0.3649 + 3782TIP3 H133905 6.227 3.005 2.481 -0.1162 -0.7705 -0.0659 + 3782TIP3 H233906 6.111 2.908 2.471 -0.4288 -0.3143 -0.9286 + 3783TIP3 OH233907 6.455 4.710 8.687 -0.5351 -0.1263 0.2579 + 3783TIP3 H133908 6.427 4.638 8.743 -2.0551 1.4742 1.6786 + 3783TIP3 H233909 6.488 4.668 8.608 -3.0648 -2.3141 0.2493 + 3784TIP3 OH233910 0.867 7.151 2.656 0.1879 -0.0930 -0.4511 + 3784TIP3 H133911 0.902 7.102 2.730 1.0720 0.4399 -0.4961 + 3784TIP3 H233912 0.932 7.138 2.587 0.4544 1.1535 -0.4552 + 3785TIP3 OH233913 7.423 0.530 0.295 -0.0635 0.1499 -0.9078 + 3785TIP3 H133914 7.466 0.499 0.215 1.6930 -0.4529 0.2046 + 3785TIP3 H233915 7.416 0.625 0.283 1.7497 0.3029 -1.1202 + 3786TIP3 OH233916 3.311 4.341 2.689 0.4385 -0.0520 0.0301 + 3786TIP3 H133917 3.341 4.268 2.635 0.0411 0.3804 -0.8040 + 3786TIP3 H233918 3.285 4.300 2.772 1.6410 -0.6470 0.1378 + 3787TIP3 OH233919 0.154 6.446 10.005 0.2140 0.0549 0.5316 + 3787TIP3 H133920 0.100 6.504 9.951 -1.2685 -0.4333 1.4192 + 3787TIP3 H233921 0.184 6.378 9.945 1.6974 1.4990 -0.4454 + 3788TIP3 OH233922 4.061 0.101 0.749 -0.3770 0.2924 1.0361 + 3788TIP3 H133923 4.048 0.093 0.654 -1.4127 2.5252 0.9388 + 3788TIP3 H233924 4.107 0.183 0.760 -2.0668 1.0991 2.5589 + 3789TIP3 OH233925 6.188 5.799 7.240 0.4392 0.0507 -0.4305 + 3789TIP3 H133926 6.272 5.833 7.209 -0.0435 0.8778 -0.8781 + 3789TIP3 H233927 6.128 5.812 7.167 -0.1335 -0.3174 -0.0371 + 3790TIP3 OH233928 1.668 4.619 7.581 0.2314 -0.3214 -0.1272 + 3790TIP3 H133929 1.602 4.669 7.533 0.2514 -0.9631 -0.8274 + 3790TIP3 H233930 1.684 4.542 7.528 1.5985 -0.1580 0.0087 + 3791TIP3 OH233931 5.762 6.553 7.922 -0.1239 0.3713 -0.4475 + 3791TIP3 H133932 5.692 6.547 7.857 -0.3605 -0.3512 -0.1386 + 3791TIP3 H233933 5.739 6.629 7.975 -1.5418 -0.7314 0.6163 + 3792TIP3 OH233934 7.139 7.253 9.136 -0.0129 0.2663 0.1060 + 3792TIP3 H133935 7.120 7.305 9.058 0.2897 0.2953 0.0501 + 3792TIP3 H233936 7.092 7.170 9.122 1.5689 -0.5044 -1.0136 + 3793TIP3 OH233937 7.343 0.957 3.178 0.4456 -0.4023 -0.4759 + 3793TIP3 H133938 7.363 0.863 3.175 1.5042 -0.2089 0.0360 + 3793TIP3 H233939 7.251 0.963 3.152 -0.2767 -1.7907 1.4791 + 3794TIP3 OH233940 1.204 5.040 2.284 0.3767 0.4509 0.0141 + 3794TIP3 H133941 1.155 5.097 2.343 -0.0291 0.5748 -0.4418 + 3794TIP3 H233942 1.194 5.079 2.198 -2.6945 -2.0066 -0.9543 + 3795TIP3 OH233943 3.157 0.572 2.677 0.7255 -0.1974 0.1388 + 3795TIP3 H133944 3.073 0.587 2.719 0.0313 -3.5921 0.1820 + 3795TIP3 H233945 3.221 0.610 2.738 -0.6380 1.2419 0.7493 + 3796TIP3 OH233946 3.079 2.134 2.061 0.0443 0.6377 0.4598 + 3796TIP3 H133947 3.149 2.126 1.996 0.3898 1.0024 0.7784 + 3796TIP3 H233948 3.081 2.052 2.110 0.4526 0.7669 0.6631 + 3797TIP3 OH233949 1.609 0.594 1.921 0.5149 0.0624 -0.1407 + 3797TIP3 H133950 1.518 0.611 1.944 0.5210 0.8361 -0.6452 + 3797TIP3 H233951 1.654 0.676 1.939 1.0625 -0.2209 -0.1849 + 3798TIP3 OH233952 0.412 0.788 0.556 0.2241 -0.8133 0.0739 + 3798TIP3 H133953 0.405 0.722 0.625 0.8066 -0.3506 0.5810 + 3798TIP3 H233954 0.330 0.837 0.563 0.4837 -0.4623 0.7631 + 3799TIP3 OH233955 4.830 5.816 2.011 -0.5083 -0.4281 0.4397 + 3799TIP3 H133956 4.825 5.852 1.922 1.3911 0.9738 0.8360 + 3799TIP3 H233957 4.896 5.747 2.005 -0.3097 -0.2693 0.7710 + 3800TIP3 OH233958 0.174 3.917 7.217 0.2526 -0.2707 -0.2971 + 3800TIP3 H133959 0.096 3.868 7.193 -0.4892 0.0324 1.3715 + 3800TIP3 H233960 0.143 3.987 7.274 1.8908 -1.1817 1.8670 + 3801TIP3 OH233961 7.419 1.968 8.247 -0.3143 -0.5139 -0.1703 + 3801TIP3 H133962 7.470 1.912 8.306 -0.2061 -0.4965 -0.2466 + 3801TIP3 H233963 7.483 2.002 8.185 -0.2274 0.3790 0.3915 + 3802TIP3 OH233964 3.396 6.499 8.397 0.0848 -0.3592 -0.4962 + 3802TIP3 H133965 3.421 6.568 8.459 -0.1993 -0.8555 0.1773 + 3802TIP3 H233966 3.430 6.418 8.435 -0.3413 -0.7089 -0.8424 + 3803TIP3 OH233967 5.674 1.012 2.299 -0.3968 -0.1575 0.2479 + 3803TIP3 H133968 5.594 1.030 2.251 -0.3083 2.5239 0.9123 + 3803TIP3 H233969 5.646 0.960 2.375 -1.2309 -0.5827 -0.3467 + 3804TIP3 OH233970 5.967 6.244 7.406 0.3002 -0.2608 0.5374 + 3804TIP3 H133971 5.878 6.268 7.431 -0.7229 0.2007 -2.9588 + 3804TIP3 H233972 5.969 6.148 7.412 -1.3392 -0.5027 -1.6491 + 3805TIP3 OH233973 1.039 6.604 8.932 0.0493 0.6601 -0.2617 + 3805TIP3 H133974 1.087 6.540 8.985 -0.8667 -0.0505 -0.2745 + 3805TIP3 H233975 1.013 6.555 8.854 -0.8880 0.9643 -0.1527 + 3806TIP3 OH233976 4.634 3.850 9.731 0.4054 0.2414 -0.0005 + 3806TIP3 H133977 4.548 3.887 9.754 -0.0024 -0.9004 0.4046 + 3806TIP3 H233978 4.623 3.816 9.642 0.4617 0.1968 0.0088 + 3807TIP3 OH233979 0.376 3.390 3.506 0.3777 -0.4484 0.1539 + 3807TIP3 H133980 0.455 3.445 3.510 1.1160 -1.5259 0.8928 + 3807TIP3 H233981 0.408 3.301 3.523 -0.7748 -1.1423 -1.1338 + 3808TIP3 OH233982 6.993 2.362 1.768 0.2579 -0.2345 -0.0351 + 3808TIP3 H133983 6.963 2.307 1.841 -0.5998 -1.5490 -1.3305 + 3808TIP3 H233984 6.930 2.435 1.766 -0.1506 -0.5831 0.0743 + 3809TIP3 OH233985 4.495 0.500 8.092 -0.1059 0.2746 0.2876 + 3809TIP3 H133986 4.414 0.551 8.087 0.1508 0.7412 0.7361 + 3809TIP3 H233987 4.522 0.507 8.184 -0.3770 -1.1735 0.5028 + 3810TIP3 OH233988 3.046 4.149 7.586 0.0754 -0.1260 -0.6647 + 3810TIP3 H133989 3.021 4.216 7.522 -1.3729 -0.4723 -0.4874 + 3810TIP3 H233990 3.134 4.122 7.559 0.8508 2.0474 -0.5603 + 3811TIP3 OH233991 0.423 1.065 0.903 0.3037 -0.1632 -0.1163 + 3811TIP3 H133992 0.479 0.995 0.871 -0.1878 -1.2952 1.3949 + 3811TIP3 H233993 0.397 1.037 0.991 -0.1527 1.7713 0.4151 + 3812TIP3 OH233994 6.910 6.246 2.418 0.1218 0.5304 -0.6422 + 3812TIP3 H133995 6.909 6.315 2.485 -0.9203 0.1160 -0.2066 + 3812TIP3 H233996 6.862 6.283 2.345 1.0142 0.8757 -1.0705 + 3813TIP3 OH233997 2.102 3.815 9.892 0.3577 0.2931 0.4209 + 3813TIP3 H133998 2.107 3.806 9.987 -0.3610 1.5607 0.6021 + 3813TIP3 H233999 2.008 3.826 9.873 0.5098 0.2733 -0.4170 + 3814TIP3 OH234000 6.132 1.734 9.466 -0.4753 -0.3231 -0.3305 + 3814TIP3 H134001 6.196 1.687 9.412 -1.0767 -1.3189 -0.1956 + 3814TIP3 H234002 6.051 1.733 9.415 -1.2364 -1.8484 0.8173 + 3815TIP3 OH234003 4.491 5.653 2.696 0.5252 -0.0708 0.5736 + 3815TIP3 H134004 4.542 5.734 2.697 -0.1975 0.3814 0.6664 + 3815TIP3 H234005 4.535 5.597 2.761 2.3698 -0.6061 -1.0270 + 3816TIP3 OH234006 3.386 4.138 9.045 0.2613 0.2081 0.0471 + 3816TIP3 H134007 3.474 4.171 9.024 0.4360 -0.2592 0.0289 + 3816TIP3 H234008 3.398 4.043 9.057 0.2557 0.4855 2.7698 + 3817TIP3 OH234009 5.972 4.054 8.597 -0.3570 -0.6657 -0.4099 + 3817TIP3 H134010 5.957 3.997 8.672 0.5823 0.5109 0.7223 + 3817TIP3 H234011 6.048 4.106 8.621 -1.6066 1.6185 -1.0431 + 3818TIP3 OH234012 2.697 2.668 7.494 -0.4276 0.5179 0.5015 + 3818TIP3 H134013 2.614 2.621 7.488 1.3788 -3.2563 1.7473 + 3818TIP3 H234014 2.695 2.710 7.580 -1.6368 1.8725 -0.1542 + 3819TIP3 OH234015 3.144 7.165 6.890 -0.0728 0.4880 0.6017 + 3819TIP3 H134016 3.150 7.259 6.911 -0.1373 0.8710 -0.9498 + 3819TIP3 H234017 3.211 7.125 6.945 1.1553 1.6935 0.0533 + 3820TIP3 OH234018 6.140 1.056 0.968 -0.2320 0.1104 -0.3192 + 3820TIP3 H134019 6.142 1.144 0.930 0.5270 0.1394 -0.2256 + 3820TIP3 H234020 6.225 1.019 0.947 -0.2429 -0.3081 0.3406 + 3821TIP3 OH234021 4.210 3.298 7.171 -0.1538 -0.1403 0.2557 + 3821TIP3 H134022 4.255 3.317 7.089 2.2996 -0.9127 1.3279 + 3821TIP3 H234023 4.117 3.301 7.149 0.4170 0.2136 -2.4004 + 3822TIP3 OH234024 2.824 4.100 1.303 -0.3874 0.4246 -0.6206 + 3822TIP3 H134025 2.916 4.090 1.279 -0.5851 -1.7927 -0.6915 + 3822TIP3 H234026 2.821 4.077 1.396 -1.1420 -2.0267 -1.1648 + 3823TIP3 OH234027 4.326 0.309 0.109 0.0192 -0.1745 0.5848 + 3823TIP3 H134028 4.234 0.334 0.103 -0.4127 -1.8851 -1.0520 + 3823TIP3 H234029 4.326 0.231 0.164 0.3087 -0.8086 -0.2857 + 3824TIP3 OH234030 2.008 3.861 9.549 -0.0288 -0.2852 0.7899 + 3824TIP3 H134031 2.061 3.787 9.580 1.2535 -0.0501 -0.6999 + 3824TIP3 H234032 1.941 3.822 9.494 -0.0194 -0.4229 0.8764 + 3825TIP3 OH234033 5.747 5.754 8.451 -0.3245 0.3472 0.4139 + 3825TIP3 H134034 5.682 5.703 8.402 0.6211 -0.0637 -0.4408 + 3825TIP3 H234035 5.765 5.701 8.529 0.2139 -0.3664 -0.1766 + 3826TIP3 OH234036 1.345 2.446 1.268 0.4419 0.2476 -0.2940 + 3826TIP3 H134037 1.394 2.502 1.328 1.5260 0.0857 -1.0083 + 3826TIP3 H234038 1.412 2.394 1.223 -0.4695 -0.9393 -0.3422 + 3827TIP3 OH234039 3.524 3.118 10.031 -0.8532 0.0512 -0.5142 + 3827TIP3 H134040 3.461 3.051 10.056 -1.6275 0.4617 -1.3146 + 3827TIP3 H234041 3.472 3.184 9.986 0.4133 -0.5264 -3.0043 + 3828TIP3 OH234042 2.517 1.445 0.039 -0.0948 -0.4849 -0.3086 + 3828TIP3 H134043 2.445 1.389 0.010 -0.8551 0.5663 -0.5156 + 3828TIP3 H234044 2.506 1.525 -0.011 1.3380 -0.3684 -0.4642 + 3829TIP3 OH234045 4.109 5.584 9.363 -0.1473 0.2920 -0.0115 + 3829TIP3 H134046 4.039 5.520 9.349 -2.3909 2.3964 0.8666 + 3829TIP3 H234047 4.088 5.656 9.304 1.6015 0.7937 -0.0783 + 3830TIP3 OH234048 3.348 4.350 2.300 0.1235 -0.1674 -0.7045 + 3830TIP3 H134049 3.267 4.366 2.350 0.1005 0.6710 -0.9983 + 3830TIP3 H234050 3.418 4.357 2.365 -0.0630 -1.6914 -0.2815 + 3831TIP3 OH234051 5.327 2.594 2.807 -0.2028 -0.0648 0.7364 + 3831TIP3 H134052 5.324 2.639 2.891 0.4079 0.5274 0.4447 + 3831TIP3 H234053 5.413 2.615 2.771 -0.2572 -0.7340 0.1929 + 3832TIP3 OH234054 1.856 0.633 8.951 0.1562 -0.0900 0.5109 + 3832TIP3 H134055 1.915 0.608 8.879 0.3846 1.5443 0.0754 + 3832TIP3 H234056 1.826 0.550 8.987 0.2195 -0.9697 -1.3187 + 3833TIP3 OH234057 1.608 5.720 6.632 -0.2718 -0.0543 0.0149 + 3833TIP3 H134058 1.615 5.798 6.576 -0.7971 -0.7293 -1.0199 + 3833TIP3 H234059 1.641 5.749 6.717 -0.9506 1.4466 -0.1962 + 3834TIP3 OH234060 2.455 3.368 7.114 0.0776 -0.3220 -0.1847 + 3834TIP3 H134061 2.362 3.343 7.122 -0.4330 0.8019 -1.9219 + 3834TIP3 H234062 2.501 3.306 7.169 -1.8023 -0.2123 1.6506 + 3835TIP3 OH234063 4.478 0.231 1.111 0.1433 0.0620 -0.9866 + 3835TIP3 H134064 4.514 0.230 1.200 -1.6833 -0.5415 -0.1991 + 3835TIP3 H234065 4.553 0.214 1.055 1.5827 1.6371 0.3302 + 3836TIP3 OH234066 4.208 0.346 7.232 0.2378 0.6363 0.5755 + 3836TIP3 H134067 4.264 0.360 7.308 1.4316 0.6461 -0.2820 + 3836TIP3 H234068 4.212 0.252 7.216 -2.4004 0.1244 2.2670 + 3837TIP3 OH234069 5.814 1.434 1.703 -0.5867 0.0896 0.2155 + 3837TIP3 H134070 5.811 1.414 1.609 -1.2661 0.2994 0.1897 + 3837TIP3 H234071 5.820 1.529 1.707 -2.3233 0.2266 0.3890 + 3838TIP3 OH234072 6.273 4.365 1.470 -0.0191 0.2059 -0.4234 + 3838TIP3 H134073 6.336 4.317 1.416 -0.5230 -0.4642 -0.4314 + 3838TIP3 H234074 6.217 4.297 1.508 -1.8037 0.8502 -1.7427 + 3839TIP3 OH234075 1.369 5.257 8.043 -0.8203 -0.3754 0.0948 + 3839TIP3 H134076 1.400 5.318 7.976 0.6749 -0.0832 1.0016 + 3839TIP3 H234077 1.398 5.171 8.013 -2.8796 -0.6851 -1.1550 + 3840TIP3 OH234078 3.556 1.032 9.849 -0.1120 -0.2431 -0.0199 + 3840TIP3 H134079 3.524 1.107 9.798 -2.1830 -0.4791 0.8144 + 3840TIP3 H234080 3.508 1.038 9.932 2.7905 -0.1227 1.8020 + 3841TIP3 OH234081 0.055 5.561 1.953 0.2438 -0.0700 0.0771 + 3841TIP3 H134082 0.092 5.587 1.868 0.9114 -1.1013 0.0374 + 3841TIP3 H234083 0.032 5.468 1.942 -1.6414 0.3287 0.3582 + 3842TIP3 OH234084 0.994 3.265 1.475 0.1508 0.3885 0.0609 + 3842TIP3 H134085 0.924 3.272 1.410 -1.5049 1.1548 1.8329 + 3842TIP3 H234086 1.038 3.183 1.454 -3.1437 -1.6980 0.5735 + 3843TIP3 OH234087 6.120 6.657 7.113 -0.4489 -0.2786 0.5312 + 3843TIP3 H134088 6.125 6.592 7.183 -1.2251 -1.3585 -0.3808 + 3843TIP3 H234089 6.055 6.622 7.052 -1.2035 1.5740 0.2181 + 3844TIP3 OH234090 0.349 4.830 1.949 0.9171 0.2535 0.0597 + 3844TIP3 H134091 0.302 4.845 1.868 1.2929 1.4231 0.0368 + 3844TIP3 H234092 0.283 4.837 2.018 0.2690 -2.3429 -0.1765 + 3845TIP3 OH234093 1.311 5.026 7.386 0.0683 0.0386 -0.3021 + 3845TIP3 H134094 1.224 5.010 7.422 -0.2203 -0.4005 -1.1791 + 3845TIP3 H234095 1.349 5.092 7.445 -1.3575 1.2325 -0.6445 + 3846TIP3 OH234096 2.147 2.408 9.725 -0.2357 0.3856 -0.3420 + 3846TIP3 H134097 2.233 2.381 9.693 0.0299 -0.5415 1.0608 + 3846TIP3 H234098 2.129 2.350 9.799 -1.8913 0.8418 -0.3362 + 3847TIP3 OH234099 2.924 5.343 6.625 0.3139 0.3588 -0.0434 + 3847TIP3 H134100 2.853 5.387 6.578 1.3773 1.5126 -0.6502 + 3847TIP3 H234101 2.968 5.413 6.673 -0.4250 -0.7168 2.3369 + 3848TIP3 OH234102 0.854 6.321 2.573 0.3262 -0.0750 0.4687 + 3848TIP3 H134103 0.771 6.338 2.617 -0.6321 -0.9909 -0.9025 + 3848TIP3 H234104 0.857 6.226 2.562 1.1771 0.0113 -0.1913 + 3849TIP3 OH234105 6.730 5.829 1.561 -0.4610 0.2994 0.0871 + 3849TIP3 H134106 6.772 5.858 1.480 -2.8108 0.3280 -1.2208 + 3849TIP3 H234107 6.803 5.809 1.620 1.3208 2.2763 -1.2860 + 3850TIP3 OH234108 0.002 1.702 0.512 -0.4178 0.0114 0.2434 + 3850TIP3 H134109 -0.067 1.765 0.533 0.4967 0.4843 2.0861 + 3850TIP3 H234110 -0.045 1.621 0.491 -1.6152 1.2522 -2.1775 + 3851TIP3 OH234111 0.460 0.172 9.619 -0.2817 0.5354 -0.6892 + 3851TIP3 H134112 0.487 0.264 9.627 -0.0682 0.3820 0.6475 + 3851TIP3 H234113 0.406 0.169 9.540 -2.8213 2.4303 0.8299 + 3852TIP3 OH234114 5.832 3.522 1.984 -0.8007 -0.0813 -0.8090 + 3852TIP3 H134115 5.757 3.523 2.043 1.6248 -1.8577 2.6636 + 3852TIP3 H234116 5.853 3.614 1.970 -1.4672 0.4128 1.1754 + 3853TIP3 OH234117 5.572 0.768 0.135 0.4368 0.0030 -0.5623 + 3853TIP3 H134118 5.510 0.834 0.166 1.5505 -0.6280 3.7230 + 3853TIP3 H234119 5.646 0.775 0.195 0.9964 -4.4859 -0.3470 + 3854TIP3 OH234120 7.368 7.165 0.188 0.0366 0.1701 -0.1958 + 3854TIP3 H134121 7.416 7.236 0.233 0.5740 -0.8333 0.8869 + 3854TIP3 H234122 7.433 7.096 0.177 -0.6470 -0.4154 -0.6317 + 3855TIP3 OH234123 1.977 6.171 9.936 0.0782 0.4268 -0.2363 + 3855TIP3 H134124 1.953 6.083 9.908 -0.5070 -0.1985 2.0182 + 3855TIP3 H234125 2.071 6.167 9.950 0.1114 0.2781 -0.4948 + 3856TIP3 OH234126 2.553 4.796 9.794 0.2430 0.4776 -0.4894 + 3856TIP3 H134127 2.519 4.836 9.714 -0.8888 -1.3859 -1.0075 + 3856TIP3 H234128 2.481 4.802 9.857 0.5536 0.4962 -0.1301 + 3857TIP3 OH234129 0.381 4.950 8.534 0.3424 0.0165 -0.2821 + 3857TIP3 H134130 0.363 5.001 8.614 -1.2784 -0.9770 0.0248 + 3857TIP3 H234131 0.366 5.012 8.463 4.3275 1.7439 0.0580 + 3858TIP3 OH234132 4.542 1.646 0.836 0.5772 -0.3615 0.3868 + 3858TIP3 H134133 4.482 1.714 0.867 0.6005 0.3177 -1.0130 + 3858TIP3 H234134 4.620 1.658 0.890 -0.2352 -0.7713 1.7097 + 3859TIP3 OH234135 0.764 0.952 2.093 -0.1465 -0.5426 0.0658 + 3859TIP3 H134136 0.755 1.026 2.153 -0.1303 -0.8215 0.4178 + 3859TIP3 H234137 0.808 0.885 2.145 0.2843 -0.6289 -0.4021 + 3860TIP3 OH234138 6.951 5.379 2.698 -0.0478 0.1210 -0.5203 + 3860TIP3 H134139 7.001 5.307 2.660 0.2416 0.3335 -0.5430 + 3860TIP3 H234140 7.017 5.439 2.733 -0.2002 1.2504 -2.0652 + 3861TIP3 OH234141 0.164 7.296 0.649 0.3141 -0.2245 0.2117 + 3861TIP3 H134142 0.159 7.215 0.700 -1.5773 0.3109 0.9388 + 3861TIP3 H234143 0.214 7.357 0.704 -0.0741 -0.2390 0.5778 + 3862TIP3 OH234144 5.921 6.318 7.971 0.3013 0.4332 -0.3353 + 3862TIP3 H134145 5.937 6.294 7.880 -0.1975 0.2550 -0.3773 + 3862TIP3 H234146 5.871 6.400 7.966 0.8669 0.7884 -0.2106 + 3863TIP3 OH234147 5.911 7.237 8.976 -0.0927 -0.3026 0.1708 + 3863TIP3 H134148 5.859 7.166 9.013 0.4852 -1.1589 -0.6152 + 3863TIP3 H234149 5.978 7.254 9.043 -0.7269 0.0760 0.7186 + 3864TIP3 OH234150 1.890 1.712 1.543 -0.3545 -0.2247 0.5397 + 3864TIP3 H134151 1.936 1.772 1.602 0.6331 1.1825 -1.5351 + 3864TIP3 H234152 1.799 1.715 1.573 0.2013 -0.0807 2.3616 + 3865TIP3 OH234153 1.501 4.717 2.881 -0.1659 0.4534 -0.0458 + 3865TIP3 H134154 1.482 4.810 2.878 0.6840 0.7167 1.5353 + 3865TIP3 H234155 1.533 4.702 2.970 -1.8200 -1.6518 0.2933 + 3866TIP3 OH234156 6.514 0.824 2.613 -0.4404 0.2757 1.4578 + 3866TIP3 H134157 6.573 0.752 2.639 0.9627 0.5202 -0.7624 + 3866TIP3 H234158 6.557 0.903 2.647 1.5274 0.6216 -1.3962 + 3867TIP3 OH234159 7.183 1.191 0.949 0.2298 0.2544 -0.4648 + 3867TIP3 H134160 7.214 1.243 1.023 1.2402 0.6523 -1.1421 + 3867TIP3 H234161 7.106 1.145 0.983 -1.1577 2.7049 -0.0098 + 3868TIP3 OH234162 4.130 1.554 9.485 -0.0775 0.1211 0.1346 + 3868TIP3 H134163 4.199 1.488 9.495 -0.5430 -0.5078 -0.7099 + 3868TIP3 H234164 4.178 1.637 9.478 0.5744 -0.2568 -0.0063 + 3869TIP3 OH234165 2.634 7.499 2.577 -0.2594 0.3592 0.3983 + 3869TIP3 H134166 2.647 7.570 2.640 -0.6478 -0.7763 1.8194 + 3869TIP3 H234167 2.543 7.473 2.589 0.0095 -0.6811 0.2413 + 3870TIP3 OH234168 4.482 6.623 9.075 -0.6197 0.3934 0.5687 + 3870TIP3 H134169 4.569 6.584 9.075 -0.7355 0.1077 -0.4451 + 3870TIP3 H234170 4.428 6.562 9.126 -0.4169 0.1024 0.4363 + 3871TIP3 OH234171 0.355 1.400 9.364 -0.1767 0.0228 -0.4267 + 3871TIP3 H134172 0.384 1.329 9.307 -1.1272 -0.0866 -0.7930 + 3871TIP3 H234173 0.319 1.465 9.305 -2.8099 -0.8425 0.0708 + 3872TIP3 OH234174 5.713 0.926 9.973 -0.1974 0.6379 -0.1524 + 3872TIP3 H134175 5.802 0.893 9.985 0.0206 0.7174 -1.3784 + 3872TIP3 H234176 5.679 0.937 10.062 1.8425 2.8884 0.4740 + 3873TIP3 OH234177 6.799 6.125 9.439 -0.1273 0.4843 0.1736 + 3873TIP3 H134178 6.790 6.118 9.534 -1.3895 1.0506 0.1112 + 3873TIP3 H234179 6.733 6.188 9.413 -0.2271 -0.1400 -1.1687 + 3874TIP3 OH234180 0.934 1.981 8.631 0.1497 -0.3308 0.0820 + 3874TIP3 H134181 0.897 2.062 8.668 0.0407 -0.8271 1.0908 + 3874TIP3 H234182 0.879 1.962 8.555 -0.2566 0.1700 0.2452 + 3875TIP3 OH234183 1.220 2.765 9.670 0.3954 -0.1711 -0.1066 + 3875TIP3 H134184 1.271 2.843 9.645 -1.5016 1.5734 1.1534 + 3875TIP3 H234185 1.130 2.786 9.645 -0.0392 -2.4651 -0.7138 + 3876TIP3 OH234186 6.738 4.928 1.405 0.1065 0.2450 0.9720 + 3876TIP3 H134187 6.673 4.985 1.365 1.0046 -0.1876 -1.2321 + 3876TIP3 H234188 6.691 4.846 1.423 0.1943 -0.3703 -1.3952 + 3877TIP3 OH234189 7.208 0.736 2.860 -0.2462 -0.2860 0.0552 + 3877TIP3 H134190 7.195 0.751 2.766 -0.5037 -2.6942 -0.3812 + 3877TIP3 H234191 7.272 0.664 2.863 -0.2075 -0.2052 1.7286 + 3878TIP3 OH234192 2.280 6.327 2.815 0.2609 0.4071 0.1521 + 3878TIP3 H134193 2.356 6.269 2.817 0.4154 0.5952 -0.2102 + 3878TIP3 H234194 2.210 6.272 2.779 0.2686 0.2827 0.3268 + 3879TIP3 OH234195 1.699 7.305 1.347 0.0737 0.0400 0.9612 + 3879TIP3 H134196 1.782 7.326 1.304 0.4728 -1.3248 1.0356 + 3879TIP3 H234197 1.633 7.314 1.278 0.0974 2.1561 1.1403 + 3880TIP3 OH234198 1.279 5.456 2.444 -0.2097 -0.9065 0.2933 + 3880TIP3 H134199 1.374 5.463 2.443 -0.2858 0.5662 0.3529 + 3880TIP3 H234200 1.257 5.440 2.536 -0.1468 2.6124 1.0826 + 3881TIP3 OH234201 4.432 2.928 7.810 -0.7537 0.2561 -0.0842 + 3881TIP3 H134202 4.390 2.843 7.819 -0.9950 0.4243 0.4370 + 3881TIP3 H234203 4.417 2.953 7.719 0.3893 -0.8108 -0.5903 + 3882TIP3 OH234204 2.487 5.152 8.246 0.2790 0.6565 0.3299 + 3882TIP3 H134205 2.461 5.142 8.155 0.3915 1.6291 0.1795 + 3882TIP3 H234206 2.481 5.063 8.283 -1.0521 0.4753 -0.2662 + 3883TIP3 OH234207 1.880 0.407 8.195 0.1965 -0.3804 0.2641 + 3883TIP3 H134208 1.840 0.465 8.260 0.9042 -0.2690 0.6028 + 3883TIP3 H234209 1.807 0.353 8.164 -0.2231 -0.1701 0.8659 + 3884TIP3 OH234210 0.932 4.072 6.817 0.4316 -0.2468 0.1701 + 3884TIP3 H134211 0.846 4.035 6.839 -0.9310 0.4787 -3.1916 + 3884TIP3 H234212 0.917 4.166 6.812 1.5351 -0.0664 -0.0264 + 3885TIP3 OH234213 7.499 0.584 3.388 0.1285 0.6409 -0.0041 + 3885TIP3 H134214 7.589 0.576 3.356 -0.3207 -1.6598 -0.8619 + 3885TIP3 H234215 7.452 0.628 3.318 0.1428 -0.1481 -0.5198 + 3886TIP3 OH234216 6.022 2.546 8.808 -0.2380 -0.3976 1.1575 + 3886TIP3 H134217 6.047 2.565 8.718 -1.5593 -1.1686 0.5915 + 3886TIP3 H234218 6.102 2.514 8.849 0.7423 1.3491 0.6987 + 3887TIP3 OH234219 4.411 5.805 0.379 -0.5629 0.3186 0.0708 + 3887TIP3 H134220 4.409 5.829 0.471 -0.5745 -1.3626 0.5483 + 3887TIP3 H234221 4.443 5.715 0.378 -3.6051 -0.9028 -1.2869 + 3888TIP3 OH234222 4.689 1.747 9.886 0.3136 -0.4140 0.6543 + 3888TIP3 H134223 4.748 1.720 9.957 0.1815 -1.0664 0.5190 + 3888TIP3 H234224 4.617 1.791 9.931 -0.3519 -1.8369 1.0429 + 3889TIP3 OH234225 1.333 3.882 6.489 -0.0347 -0.2539 -0.2756 + 3889TIP3 H134226 1.239 3.900 6.497 -0.0429 -0.0835 -0.7330 + 3889TIP3 H234227 1.339 3.814 6.422 0.1027 -0.9461 0.4225 + 3890TIP3 OH234228 4.198 1.062 9.651 -0.3139 -0.1479 -0.1549 + 3890TIP3 H134229 4.260 1.130 9.626 -0.4889 -0.8276 -2.8253 + 3890TIP3 H234230 4.252 0.991 9.684 0.0651 0.3960 0.4072 + 3891TIP3 OH234231 7.506 1.341 8.877 -0.9772 -0.8926 0.3740 + 3891TIP3 H134232 7.502 1.261 8.824 -1.8770 -0.2163 -0.6225 + 3891TIP3 H234233 7.506 1.412 8.813 -0.4659 -0.0801 1.2534 + 3892TIP3 OH234234 5.803 5.605 2.095 0.1366 0.4938 -0.1549 + 3892TIP3 H134235 5.879 5.549 2.111 -0.5061 -0.2718 0.2818 + 3892TIP3 H234236 5.733 5.566 2.147 -0.1336 2.1577 0.7799 + 3893TIP3 OH234237 6.145 6.344 2.180 -0.2204 0.0081 0.2504 + 3893TIP3 H134238 6.055 6.349 2.215 -0.9922 1.4110 -1.7234 + 3893TIP3 H234239 6.194 6.406 2.235 -0.4920 -0.5870 1.1950 + 3894TIP3 OH234240 6.250 2.668 6.723 0.7300 -0.2392 -0.4157 + 3894TIP3 H134241 6.168 2.709 6.697 -0.0707 -0.7169 1.2435 + 3894TIP3 H234242 6.317 2.713 6.671 -0.4926 0.6569 -1.2607 + 3895TIP3 OH234243 5.636 7.511 2.319 -0.0143 0.3135 -0.3417 + 3895TIP3 H134244 5.543 7.525 2.338 0.4815 2.5498 0.7821 + 3895TIP3 H234245 5.643 7.524 2.225 -0.9352 -0.5725 -0.5508 + 3896TIP3 OH234246 5.996 4.178 3.540 -0.6217 -0.3299 0.0225 + 3896TIP3 H134247 5.904 4.165 3.564 -0.4558 -0.8678 0.3889 + 3896TIP3 H234248 5.993 4.225 3.457 -1.2206 1.0968 0.8097 + 3897TIP3 OH234249 5.499 4.715 0.593 -0.0335 0.4139 -0.2870 + 3897TIP3 H134250 5.419 4.757 0.563 -0.1178 -0.3534 -1.1929 + 3897TIP3 H234251 5.563 4.733 0.523 0.3687 0.3796 0.0705 + 3898TIP3 OH234252 6.632 5.115 9.030 0.3186 0.1565 0.2214 + 3898TIP3 H134253 6.613 5.145 8.942 2.1586 -2.7410 -1.3095 + 3898TIP3 H234254 6.585 5.032 9.038 -0.7198 0.8771 2.4508 + 3899TIP3 OH234255 0.393 2.536 3.664 -0.7940 -0.1004 -0.1937 + 3899TIP3 H134256 0.406 2.574 3.751 0.3626 0.4110 -0.5755 + 3899TIP3 H234257 0.302 2.554 3.643 -1.4874 -1.4107 1.4661 + 3900TIP3 OH234258 0.112 2.433 7.132 -0.2299 0.4222 0.0764 + 3900TIP3 H134259 0.046 2.400 7.070 -0.4984 3.9283 -1.7687 + 3900TIP3 H234260 0.194 2.394 7.102 -0.5956 0.8725 -1.6211 + 3901TIP3 OH234261 7.203 4.549 1.450 0.0935 -0.0435 -0.5288 + 3901TIP3 H134262 7.244 4.599 1.521 -1.6937 0.2957 0.3252 + 3901TIP3 H234263 7.255 4.469 1.444 0.9537 0.4217 0.4088 + 3902TIP3 OH234264 0.680 2.390 2.201 -0.3164 0.2229 -0.1981 + 3902TIP3 H134265 0.670 2.295 2.197 0.8232 0.1025 -0.4894 + 3902TIP3 H234266 0.695 2.417 2.111 0.9280 0.4830 0.0764 + 3903TIP3 OH234267 4.023 1.883 7.851 -0.5349 -0.4423 0.0723 + 3903TIP3 H134268 3.982 1.884 7.937 -0.7984 0.1407 -0.0555 + 3903TIP3 H234269 3.994 1.801 7.811 -1.1435 -0.2901 0.1934 + 3904TIP3 OH234270 6.895 1.615 0.563 -0.7856 -0.2705 -0.0847 + 3904TIP3 H134271 6.836 1.639 0.635 -0.9888 1.0508 -0.6554 + 3904TIP3 H234272 6.902 1.520 0.568 -2.0985 -0.3505 0.6721 + 3905TIP3 OH234273 0.340 3.591 7.585 0.2977 -0.3573 -0.1024 + 3905TIP3 H134274 0.357 3.681 7.557 -1.2948 -0.0042 -0.0258 + 3905TIP3 H234275 0.426 3.548 7.579 1.4433 1.5481 1.3816 + 3906TIP3 OH234276 6.286 5.280 8.062 -0.6122 -0.5106 0.0270 + 3906TIP3 H134277 6.337 5.237 7.994 -2.3938 0.5084 -2.0639 + 3906TIP3 H234278 6.283 5.372 8.037 -2.2910 -0.2988 0.8057 + 3907TIP3 OH234279 4.773 2.211 8.901 -0.5416 -0.1327 -0.4941 + 3907TIP3 H134280 4.725 2.252 8.972 1.1957 -1.0686 1.3369 + 3907TIP3 H234281 4.792 2.122 8.933 -0.2426 -0.8082 -2.3959 + 3908TIP3 OH234282 0.558 0.795 8.350 0.2081 0.0447 -0.0290 + 3908TIP3 H134283 0.616 0.856 8.305 2.1663 -0.3812 1.7305 + 3908TIP3 H234284 0.564 0.714 8.299 1.4508 -0.0709 0.2464 + 3909TIP3 OH234285 0.520 2.344 9.199 0.4694 0.2856 0.3630 + 3909TIP3 H134286 0.473 2.426 9.217 2.2006 1.4561 -0.1418 + 3909TIP3 H234287 0.526 2.301 9.285 -1.4881 0.0640 0.4350 + 3910TIP3 OH234288 1.782 6.990 2.784 -0.2290 0.4615 -0.2722 + 3910TIP3 H134289 1.817 6.962 2.700 -0.7198 -1.3335 0.0845 + 3910TIP3 H234290 1.736 7.071 2.765 -0.5287 -0.0319 -1.7893 + 3911TIP3 OH234291 4.906 6.301 8.996 0.0851 -0.2082 0.3503 + 3911TIP3 H134292 4.985 6.354 8.985 1.3454 -2.2438 -1.1295 + 3911TIP3 H234293 4.894 6.295 9.091 1.4837 0.4533 0.5965 + 3912TIP3 OH234294 2.933 5.730 8.227 0.6565 -0.4350 -0.0936 + 3912TIP3 H134295 3.012 5.681 8.203 0.1529 -2.1314 1.4421 + 3912TIP3 H234296 2.882 5.668 8.280 -0.8727 1.2079 0.4481 + 3913TIP3 OH234297 6.854 5.575 7.394 -0.0047 -0.0790 -0.2918 + 3913TIP3 H134298 6.840 5.509 7.327 0.8095 -0.4834 -0.0788 + 3913TIP3 H234299 6.784 5.638 7.381 -0.7474 -0.9441 -0.5502 + 3914TIP3 OH234300 1.788 6.547 1.869 -0.1220 0.1881 0.6996 + 3914TIP3 H134301 1.764 6.455 1.866 -1.0839 0.4585 -0.9850 + 3914TIP3 H234302 1.876 6.548 1.907 -0.0588 -1.4155 0.6374 + 3915TIP3 OH234303 4.401 6.130 1.588 0.3888 0.0348 -0.1643 + 3915TIP3 H134304 4.481 6.092 1.552 1.2073 0.9590 0.6308 + 3915TIP3 H234305 4.331 6.077 1.551 1.3574 -0.7341 -0.9540 + 3916TIP3 OH234306 1.560 3.145 7.108 -0.1285 -0.2378 0.1073 + 3916TIP3 H134307 1.541 3.205 7.180 -0.1138 1.4221 -1.2320 + 3916TIP3 H234308 1.475 3.110 7.083 -0.5074 1.2577 -0.8042 + 3917TIP3 OH234309 3.086 4.790 1.691 -0.3565 0.4709 0.4315 + 3917TIP3 H134310 3.109 4.850 1.619 0.4733 -0.7625 -0.3958 + 3917TIP3 H234311 3.132 4.825 1.767 -0.0694 1.0098 0.0181 + 3918TIP3 OH234312 4.358 6.178 2.842 -0.0332 -0.2316 -0.0889 + 3918TIP3 H134313 4.335 6.268 2.866 -2.0935 -1.3073 2.5091 + 3918TIP3 H234314 4.282 6.146 2.793 -0.8386 -1.4567 1.8207 + 3919TIP3 OH234315 0.701 3.765 1.293 -0.1832 -0.7107 -0.1654 + 3919TIP3 H134316 0.777 3.766 1.351 0.3793 1.0139 -0.8566 + 3919TIP3 H234317 0.626 3.779 1.351 0.3195 0.4369 0.2370 + 3920TIP3 OH234318 4.558 5.325 2.405 0.0200 0.5375 0.2093 + 3920TIP3 H134319 4.647 5.360 2.412 0.0911 0.2171 1.1186 + 3920TIP3 H234320 4.569 5.232 2.389 -0.1645 0.7224 -1.0402 + 3921TIP3 OH234321 2.003 2.516 1.101 0.0910 -0.6010 -0.5068 + 3921TIP3 H134322 1.979 2.547 1.189 -2.4351 -0.6975 -1.0849 + 3921TIP3 H234323 2.004 2.421 1.109 0.5689 -0.5938 -0.4382 + 3922TIP3 OH234324 4.685 6.286 1.535 0.2353 -0.0233 0.6191 + 3922TIP3 H134325 4.727 6.350 1.478 0.1074 -0.2538 0.2703 + 3922TIP3 H234326 4.721 6.202 1.509 -1.5272 -0.4355 -0.7268 + 3923TIP3 OH234327 4.084 5.255 8.536 0.0931 -0.4183 0.4027 + 3923TIP3 H134328 4.014 5.249 8.471 0.3956 1.5691 -0.1712 + 3923TIP3 H234329 4.045 5.304 8.609 1.1181 1.7081 -0.3845 + 3924TIP3 OH234330 7.342 6.589 0.369 -0.4045 -0.0039 -0.1005 + 3924TIP3 H134331 7.312 6.676 0.392 -1.1571 -0.6198 1.3382 + 3924TIP3 H234332 7.430 6.583 0.406 -0.6873 -0.1501 0.5552 + 3925TIP3 OH234333 6.080 2.349 2.661 0.1632 -0.2445 0.4188 + 3925TIP3 H134334 6.046 2.433 2.692 0.2421 -0.1426 0.2320 + 3925TIP3 H234335 6.142 2.322 2.729 -0.8062 -0.7849 1.1260 + 3926TIP3 OH234336 5.369 1.958 7.734 -0.2052 -0.1039 0.3042 + 3926TIP3 H134337 5.292 1.985 7.684 0.6269 -0.9741 -1.5185 + 3926TIP3 H234338 5.425 2.035 7.736 -1.3139 0.7312 2.1659 + 3927TIP3 OH234339 5.757 5.724 0.764 0.2277 0.2261 0.0935 + 3927TIP3 H134340 5.757 5.819 0.773 2.5007 0.2896 -0.1442 + 3927TIP3 H234341 5.806 5.692 0.840 -0.2586 -0.7414 0.0160 + 3928TIP3 OH234342 4.097 1.103 8.389 0.4715 0.1187 0.0779 + 3928TIP3 H134343 4.144 1.163 8.331 0.7345 -0.7321 -0.6157 + 3928TIP3 H234344 4.023 1.154 8.423 1.6847 1.3781 0.9256 + 3929TIP3 OH234345 6.449 2.614 1.477 -0.1032 0.1580 0.2100 + 3929TIP3 H134346 6.475 2.525 1.453 -0.3722 0.0367 0.3590 + 3929TIP3 H234347 6.357 2.606 1.501 0.6747 -0.1729 3.5044 + 3930TIP3 OH234348 2.128 0.762 2.433 -0.0818 0.7930 -0.1513 + 3930TIP3 H134349 2.109 0.749 2.340 -0.4506 2.5087 -0.3554 + 3930TIP3 H234350 2.103 0.853 2.450 -1.4466 0.0947 1.9979 + 3931TIP3 OH234351 6.381 0.473 9.788 -0.0281 -0.2262 0.0987 + 3931TIP3 H134352 6.309 0.431 9.740 -1.3309 -0.2389 1.9699 + 3931TIP3 H234353 6.427 0.524 9.721 -0.8546 -1.3916 -1.4408 + 3932TIP3 OH234354 1.318 6.757 7.916 -0.1030 -0.0168 0.3012 + 3932TIP3 H134355 1.334 6.679 7.863 -1.4440 0.0402 -0.2214 + 3932TIP3 H234356 1.233 6.790 7.886 0.2101 1.3650 0.8569 + 3933TIP3 OH234357 1.640 3.458 7.232 -0.5596 0.2020 0.4418 + 3933TIP3 H134358 1.595 3.501 7.305 -0.3614 -0.4773 0.9788 + 3933TIP3 H234359 1.570 3.435 7.171 -0.7819 0.3959 0.6211 + 3934TIP3 OH234360 4.598 3.479 6.467 -0.1732 -0.6279 0.5910 + 3934TIP3 H134361 4.628 3.524 6.388 4.2528 1.8667 3.2599 + 3934TIP3 H234362 4.503 3.494 6.469 -0.1705 0.9773 -3.0753 + 3935TIP3 OH234363 4.593 6.634 7.061 -0.4023 -0.2116 -0.5503 + 3935TIP3 H134364 4.522 6.571 7.073 -0.5971 -0.0158 -0.6703 + 3935TIP3 H234365 4.666 6.581 7.028 -0.1315 -0.6014 0.6399 + 3936TIP3 OH234366 3.731 6.031 1.455 -0.6881 0.0089 0.0180 + 3936TIP3 H134367 3.664 6.069 1.512 -0.9582 1.4814 -1.2092 + 3936TIP3 H234368 3.690 6.029 1.368 0.4495 -0.1795 -0.5325 + 3937TIP3 OH234369 5.211 5.238 8.980 0.3687 -0.3123 0.1775 + 3937TIP3 H134370 5.237 5.186 8.904 -1.3560 0.0204 -0.6978 + 3937TIP3 H234371 5.146 5.184 9.025 0.0521 0.2332 0.3861 + 3938TIP3 OH234372 6.641 2.794 9.116 -0.4466 -0.7032 -0.1030 + 3938TIP3 H134373 6.717 2.737 9.114 1.1674 1.2647 1.1661 + 3938TIP3 H234374 6.654 2.853 9.041 -0.3689 0.0406 0.4885 + 3939TIP3 OH234375 5.836 1.715 10.019 0.0526 0.5629 -0.0774 + 3939TIP3 H134376 5.816 1.805 9.995 -0.8565 0.1956 -0.7562 + 3939TIP3 H234377 5.931 1.714 10.033 0.0140 1.7170 0.3934 + 3940TIP3 OH234378 7.387 7.239 9.919 -0.1618 0.1610 -0.2729 + 3940TIP3 H134379 7.399 7.227 10.014 1.6244 0.7466 -0.3718 + 3940TIP3 H234380 7.395 7.151 9.883 0.4533 0.0840 0.0312 + 3941TIP3 OH234381 2.523 4.973 7.639 0.2247 -0.1321 0.7016 + 3941TIP3 H134382 2.593 4.911 7.615 -0.7265 -1.5890 1.5375 + 3941TIP3 H234383 2.482 4.995 7.555 1.5481 0.6046 0.2177 + 3942TIP3 OH234384 6.327 0.492 8.868 0.9154 -0.4111 -0.3119 + 3942TIP3 H134385 6.364 0.534 8.946 0.4312 0.0729 -0.3415 + 3942TIP3 H234386 6.366 0.539 8.795 0.2599 0.0987 -0.3437 + 3943TIP3 OH234387 7.288 3.127 2.471 -0.5371 -0.0758 0.2911 + 3943TIP3 H134388 7.318 3.215 2.450 0.7067 -0.8881 -1.6643 + 3943TIP3 H234389 7.294 3.122 2.567 2.3831 0.9863 0.2821 + 3944TIP3 OH234390 1.358 1.384 8.466 0.1059 0.0796 -0.8099 + 3944TIP3 H134391 1.300 1.374 8.391 0.4585 -1.7415 -0.8941 + 3944TIP3 H234392 1.302 1.371 8.543 0.1352 -0.2110 -0.8377 + 3945TIP3 OH234393 5.832 6.341 1.240 -0.0209 0.5255 -0.0619 + 3945TIP3 H134394 5.851 6.266 1.296 0.5485 -0.2137 -1.2144 + 3945TIP3 H234395 5.894 6.408 1.268 1.4888 -0.4341 -0.9361 + 3946TIP3 OH234396 3.448 2.472 8.002 0.0070 -0.0951 -0.3561 + 3946TIP3 H134397 3.541 2.488 7.992 0.0494 -0.2029 -0.1447 + 3946TIP3 H234398 3.406 2.543 7.953 0.1901 -1.0104 -1.8783 + 3947TIP3 OH234399 2.403 3.330 1.082 -0.0966 -0.5766 -0.2458 + 3947TIP3 H134400 2.471 3.380 1.039 0.2173 -0.6088 0.2008 + 3947TIP3 H234401 2.328 3.390 1.088 0.5653 0.1565 1.0792 + 3948TIP3 OH234402 3.427 0.681 2.402 -0.1657 -0.1740 0.6951 + 3948TIP3 H134403 3.445 0.745 2.472 1.5358 0.0177 0.1073 + 3948TIP3 H234404 3.364 0.621 2.441 -1.5946 1.6697 1.3740 + 3949TIP3 OH234405 3.603 0.314 10.038 0.2962 -0.0427 -0.4538 + 3949TIP3 H134406 3.517 0.301 10.078 0.4264 -2.2981 -0.7643 + 3949TIP3 H234407 3.586 0.370 9.962 -0.4994 1.4091 0.7415 + 3950TIP3 OH234408 5.943 3.338 3.079 0.1665 0.7422 0.3480 + 3950TIP3 H134409 5.999 3.409 3.047 0.5327 1.0396 1.5830 + 3950TIP3 H234410 5.977 3.318 3.166 -0.3664 -0.4917 0.2954 + 3951TIP3 OH234411 4.334 5.521 2.951 -0.3845 0.0602 -0.0079 + 3951TIP3 H134412 4.427 5.503 2.938 -0.1907 -0.6504 2.0373 + 3951TIP3 H234413 4.331 5.614 2.974 -0.1565 0.0401 0.1062 + 3952TIP3 OH234414 6.906 2.969 7.596 -0.0514 -0.1529 0.1258 + 3952TIP3 H134415 6.957 3.049 7.601 -0.5389 0.1213 1.0013 + 3952TIP3 H234416 6.967 2.903 7.562 -0.0587 0.9091 -2.1692 + 3953TIP3 OH234417 4.588 3.021 10.008 0.4895 -0.3147 0.2101 + 3953TIP3 H134418 4.554 2.977 10.086 0.1517 -0.7521 -0.1765 + 3953TIP3 H234419 4.559 2.965 9.935 -1.6598 1.5188 -0.4730 + 3954TIP3 OH234420 1.344 5.455 1.866 -0.1789 0.3488 0.3416 + 3954TIP3 H134421 1.412 5.405 1.821 -1.3881 -0.5855 -0.5304 + 3954TIP3 H234422 1.347 5.425 1.956 0.6155 0.3763 0.3270 + 3955TIP3 OH234423 1.074 0.476 8.802 -0.3327 0.9528 0.2145 + 3955TIP3 H134424 1.056 0.384 8.786 -4.3850 1.5729 0.1217 + 3955TIP3 H234425 1.154 0.495 8.752 -1.2497 -1.7375 -2.5135 + 3956TIP3 OH234426 6.632 3.551 1.580 -0.3837 0.7773 0.0056 + 3956TIP3 H134427 6.719 3.587 1.561 -0.7765 0.7233 -2.2284 + 3956TIP3 H234428 6.635 3.528 1.672 0.5375 4.7359 1.1653 + 3957TIP3 OH234429 6.139 5.384 2.896 -0.0289 -0.1633 0.3896 + 3957TIP3 H134430 6.130 5.394 2.991 1.3680 -0.4748 0.5837 + 3957TIP3 H234431 6.070 5.322 2.872 -0.3133 -0.1854 1.2261 + 3958TIP3 OH234432 0.012 1.871 1.280 0.6597 0.7765 -0.8688 + 3958TIP3 H134433 0.035 1.896 1.370 2.7201 1.7866 -1.6031 + 3958TIP3 H234434 0.061 1.790 1.265 -1.0466 -0.3533 -0.5596 + 3959TIP3 OH234435 3.240 1.487 3.007 -0.1153 0.5530 -0.3115 + 3959TIP3 H134436 3.271 1.491 2.916 -0.2626 1.2766 -0.3363 + 3959TIP3 H234437 3.187 1.567 3.018 0.8525 1.0754 0.7569 + 3960TIP3 OH234438 4.155 6.278 0.636 -0.1140 0.6126 0.4094 + 3960TIP3 H134439 4.104 6.337 0.691 2.4478 3.0111 0.4795 + 3960TIP3 H234440 4.210 6.337 0.583 0.8925 -1.7101 -1.3061 + 3961TIP3 OH234441 3.790 1.509 6.651 0.1010 -0.1464 -0.2094 + 3961TIP3 H134442 3.789 1.575 6.581 0.2255 -1.7237 -1.7580 + 3961TIP3 H234443 3.864 1.534 6.706 0.0815 1.0623 -0.6911 + 3962TIP3 OH234444 3.700 5.934 0.612 -0.2343 -0.5330 0.0161 + 3962TIP3 H134445 3.689 5.887 0.695 -0.2964 -2.3706 -0.9823 + 3962TIP3 H234446 3.793 5.926 0.591 -0.2097 -0.0391 -0.0692 + 3963TIP3 OH234447 4.850 0.181 3.442 0.0420 -0.1856 0.6375 + 3963TIP3 H134448 4.768 0.216 3.407 0.0172 0.7330 1.5661 + 3963TIP3 H234449 4.825 0.100 3.486 0.1239 -1.5924 -1.6865 + 3964TIP3 OH234450 1.255 5.366 7.650 -0.4046 0.4851 -0.2514 + 3964TIP3 H134451 1.335 5.393 7.694 -0.3349 0.1288 -0.1638 + 3964TIP3 H234452 1.232 5.282 7.690 -1.3880 1.0680 0.4628 + 3965TIP3 OH234453 7.093 3.326 0.062 -0.5933 -0.9342 -0.7928 + 3965TIP3 H134454 7.154 3.381 0.013 -0.3540 -0.8212 -0.3784 + 3965TIP3 H234455 7.150 3.270 0.115 -0.8368 0.2390 0.7878 + 3966TIP3 OH234456 7.047 4.429 8.517 -0.8857 -0.0871 0.4254 + 3966TIP3 H134457 6.981 4.430 8.448 -0.9125 1.2250 0.4437 + 3966TIP3 H234458 7.127 4.401 8.472 -0.9523 0.5427 -0.0912 + 3967TIP3 OH234459 6.019 0.706 7.599 -0.4364 -0.3614 -0.0037 + 3967TIP3 H134460 6.028 0.727 7.506 -0.5404 -1.1477 -0.1976 + 3967TIP3 H234461 5.928 0.730 7.619 -0.8002 -1.3419 -0.4209 + 3968TIP3 OH234462 0.861 0.641 0.453 0.4019 0.1547 -0.0468 + 3968TIP3 H134463 0.869 0.735 0.468 -0.2526 0.7741 -2.9775 + 3968TIP3 H234464 0.950 0.611 0.435 0.7689 -0.0653 1.8812 + 3969TIP3 OH234465 2.459 0.073 1.939 0.0155 0.2450 0.3670 + 3969TIP3 H134466 2.524 0.096 2.006 1.5550 -2.9499 0.1739 + 3969TIP3 H234467 2.398 0.015 1.985 -0.4867 0.1812 -0.3702 + 3970TIP3 OH234468 4.112 1.156 2.749 -0.1105 0.6249 0.2921 + 3970TIP3 H134469 4.065 1.147 2.832 0.8723 1.0674 0.9061 + 3970TIP3 H234470 4.105 1.070 2.707 -1.3709 0.6498 0.4121 + 3971TIP3 OH234471 0.006 2.403 2.013 0.0236 -0.2099 -0.0656 + 3971TIP3 H134472 -0.086 2.418 1.989 0.4661 -0.6336 -2.2097 + 3971TIP3 H234473 0.044 2.491 2.016 0.1018 -0.1595 -1.7173 + 3972TIP3 OH234474 4.120 3.845 0.029 -0.3467 0.0316 -0.1353 + 3972TIP3 H134475 4.133 3.787 0.104 -2.2897 -0.1415 0.1148 + 3972TIP3 H234476 4.167 3.801 -0.043 1.6400 0.2701 0.9488 + 3973TIP3 OH234477 0.624 3.279 9.863 0.6274 -0.0572 -0.3401 + 3973TIP3 H134478 0.675 3.292 9.943 0.7148 -0.4821 -0.3209 + 3973TIP3 H234479 0.604 3.367 9.832 -1.1839 0.1695 1.2796 + 3974TIP3 OH234480 1.688 3.772 8.075 0.0656 0.5636 0.0949 + 3974TIP3 H134481 1.760 3.778 8.139 -0.6247 0.2376 0.9249 + 3974TIP3 H234482 1.731 3.744 7.994 1.0252 1.4059 0.2875 + 3975TIP3 OH234483 1.739 3.724 8.900 0.0477 0.1120 -0.3524 + 3975TIP3 H134484 1.673 3.663 8.869 -0.1452 0.0165 0.2391 + 3975TIP3 H234485 1.703 3.811 8.882 -1.1774 0.1190 1.7738 + 3976TIP3 OH234486 4.488 0.461 9.760 0.2866 0.0303 -0.5477 + 3976TIP3 H134487 4.567 0.499 9.798 -0.8607 -0.0709 2.1173 + 3976TIP3 H234488 4.460 0.524 9.693 2.3817 0.2125 -1.3029 + 3977TIP3 OH234489 2.108 7.332 7.830 0.0398 -0.4586 -0.5304 + 3977TIP3 H134490 2.191 7.357 7.789 0.6942 -1.5008 0.1284 + 3977TIP3 H234491 2.066 7.416 7.851 1.0952 0.0802 -0.5167 + 3978TIP3 OH234492 5.795 1.916 2.429 -0.5270 0.2153 -0.0018 + 3978TIP3 H134493 5.873 1.928 2.483 -1.2831 1.3903 0.8862 + 3978TIP3 H234494 5.805 1.830 2.390 0.4489 -0.3248 1.3833 + 3979TIP3 OH234495 0.087 1.080 8.740 -0.1109 0.5168 -0.8144 + 3979TIP3 H134496 0.010 1.028 8.760 -0.7843 1.7217 -0.1219 + 3979TIP3 H234497 0.160 1.019 8.748 -0.8238 -0.2213 0.4267 + 3980TIP3 OH234498 4.504 2.264 0.801 -0.5360 -0.8547 -0.5297 + 3980TIP3 H134499 4.473 2.333 0.860 2.1858 0.4333 -0.4760 + 3980TIP3 H234500 4.520 2.309 0.718 2.0171 -1.1575 -0.2770 + 3981TIP3 OH234501 4.623 3.494 1.722 -0.6753 -0.6802 0.2753 + 3981TIP3 H134502 4.698 3.544 1.690 -1.1668 0.6435 1.0946 + 3981TIP3 H234503 4.653 3.404 1.723 0.3510 -0.3921 -0.9812 + 3982TIP3 OH234504 0.577 1.657 1.502 -0.2113 -0.6519 -0.2518 + 3982TIP3 H134505 0.654 1.694 1.459 0.0027 -0.7519 0.0383 + 3982TIP3 H234506 0.528 1.732 1.535 0.1212 -0.6151 0.1667 + 3983TIP3 OH234507 1.989 1.786 9.762 0.1612 -0.1376 -0.2093 + 3983TIP3 H134508 1.970 1.878 9.784 -0.0918 0.0127 -1.0315 + 3983TIP3 H234509 2.050 1.792 9.688 -0.1628 -0.6321 -0.5158 + 3984TIP3 OH234510 7.039 4.617 2.876 0.5437 -0.2655 0.1532 + 3984TIP3 H134511 7.074 4.650 2.959 1.6121 2.6823 -1.3135 + 3984TIP3 H234512 7.094 4.542 2.855 2.4199 0.9329 0.5758 + 3985TIP3 OH234513 1.655 3.503 3.232 0.4829 0.3961 0.1654 + 3985TIP3 H134514 1.671 3.589 3.271 -0.1214 -0.1751 1.7451 + 3985TIP3 H234515 1.564 3.507 3.202 0.5993 0.4516 -0.1884 + 3986TIP3 OH234516 6.144 1.855 0.522 -0.4138 -0.1024 -0.0539 + 3986TIP3 H134517 6.120 1.774 0.478 -0.1451 -0.4922 0.5036 + 3986TIP3 H234518 6.061 1.890 0.554 -0.3397 -1.2919 1.6015 + 3987TIP3 OH234519 1.838 1.713 2.014 0.2366 0.2057 -0.1242 + 3987TIP3 H134520 1.827 1.757 2.098 0.0189 0.9338 -0.5214 + 3987TIP3 H234521 1.748 1.694 1.985 0.3552 -2.1786 0.8796 + 3988TIP3 OH234522 7.356 4.712 9.668 0.3120 0.5759 0.5086 + 3988TIP3 H134523 7.450 4.691 9.667 0.0407 -0.7869 1.1261 + 3988TIP3 H234524 7.332 4.717 9.575 0.7324 -0.4109 0.3327 + 3989TIP3 OH234525 7.541 0.201 8.745 -0.0243 0.3388 0.0766 + 3989TIP3 H134526 7.477 0.139 8.711 -1.1477 1.3170 0.3791 + 3989TIP3 H234527 7.592 0.228 8.669 -0.8076 0.5349 -0.3780 + 3990TIP3 OH234528 1.244 3.214 6.388 0.3742 0.0377 -0.2296 + 3990TIP3 H134529 1.196 3.139 6.423 0.4862 0.5290 1.0258 + 3990TIP3 H234530 1.335 3.187 6.390 0.6058 0.7970 1.8969 + 3991TIP3 OH234531 0.033 4.047 8.512 -0.0711 0.0852 0.3616 + 3991TIP3 H134532 -0.058 4.068 8.529 -0.1605 0.0105 -0.0086 + 3991TIP3 H234533 0.081 4.124 8.542 -0.1215 -0.4393 1.8536 + 3992TIP3 OH234534 5.647 2.123 9.634 -0.1101 0.1479 -0.1216 + 3992TIP3 H134535 5.617 2.086 9.551 -3.5497 2.0548 0.0615 + 3992TIP3 H234536 5.742 2.130 9.625 -0.4184 1.6177 -4.5414 + 3993TIP3 OH234537 0.097 2.985 2.613 -0.5907 0.1566 -0.0652 + 3993TIP3 H134538 0.059 3.061 2.657 0.4510 0.5562 0.1703 + 3993TIP3 H234539 0.063 2.910 2.663 -1.6050 0.4535 -0.2879 + 3994TIP3 OH234540 4.992 1.885 2.770 0.1056 -0.1957 0.2595 + 3994TIP3 H134541 5.050 1.808 2.776 0.1919 -0.0628 1.2592 + 3994TIP3 H234542 4.955 1.894 2.858 -0.7364 0.2716 -0.1358 + 3995TIP3 OH234543 7.453 6.399 1.234 0.0917 -0.0692 -0.6781 + 3995TIP3 H134544 7.469 6.306 1.247 2.6345 0.5916 1.9386 + 3995TIP3 H234545 7.436 6.433 1.322 0.4344 2.1436 -1.4049 + 3996TIP3 OH234546 0.869 0.711 1.341 0.1183 -0.4764 -0.1331 + 3996TIP3 H134547 0.776 0.718 1.364 0.0608 -3.4055 0.8721 + 3996TIP3 H234548 0.873 0.737 1.249 -1.4932 0.7640 0.1102 + 3997TIP3 OH234549 1.075 7.145 2.470 0.7100 0.1536 0.0209 + 3997TIP3 H134550 1.094 7.090 2.393 -1.8445 -1.4148 0.4132 + 3997TIP3 H234551 1.133 7.111 2.538 1.4330 0.0987 -0.6080 + 3998TIP3 OH234552 4.936 7.398 1.349 0.0875 -0.1348 -0.7779 + 3998TIP3 H134553 4.986 7.321 1.374 0.9490 0.5405 -0.3507 + 3998TIP3 H234554 4.960 7.415 1.258 -0.5270 -0.6759 -1.0516 + 3999TIP3 OH234555 2.770 4.648 1.112 -0.3345 -0.0850 -0.2050 + 3999TIP3 H134556 2.728 4.643 1.197 0.2040 1.0741 0.1474 + 3999TIP3 H234557 2.769 4.558 1.079 1.9760 -1.1535 2.2532 + 4000TIP3 OH234558 3.373 7.140 1.029 -0.0892 0.1956 -0.2670 + 4000TIP3 H134559 3.431 7.093 1.090 0.5242 1.6472 0.3150 + 4000TIP3 H234560 3.387 7.232 1.050 -1.6202 0.6290 -1.0568 + 4001TIP3 OH234561 7.511 5.134 1.295 0.5116 0.4594 -0.1807 + 4001TIP3 H134562 7.602 5.155 1.317 0.5859 0.1958 -0.2329 + 4001TIP3 H234563 7.466 5.218 1.298 0.9070 0.7026 -0.8767 + 4002TIP3 OH234564 5.806 2.980 8.021 0.3553 -0.2933 -0.1829 + 4002TIP3 H134565 5.819 2.885 8.015 2.7033 -0.0017 -0.9056 + 4002TIP3 H234566 5.733 2.998 7.962 -0.0114 -1.6308 -0.1679 + 4003TIP3 OH234567 1.340 3.042 9.207 -0.2575 0.6477 0.3566 + 4003TIP3 H134568 1.346 3.083 9.121 -0.6618 0.0498 0.0363 + 4003TIP3 H234569 1.294 3.107 9.261 1.7294 1.8629 0.6809 + 4004TIP3 OH234570 6.619 4.241 8.433 -0.4467 -0.7415 -0.2933 + 4004TIP3 H134571 6.643 4.153 8.461 0.4732 0.1033 1.7701 + 4004TIP3 H234572 6.526 4.248 8.455 -0.3094 -0.9145 0.3626 + 4005TIP3 OH234573 3.546 5.099 0.124 0.0837 0.2719 -0.5058 + 4005TIP3 H134574 3.480 5.075 0.058 0.0786 0.5422 -0.5989 + 4005TIP3 H234575 3.547 5.024 0.184 -0.9292 0.6382 -0.0096 + 4006TIP3 OH234576 0.602 0.889 9.251 -0.5159 -0.3515 0.2309 + 4006TIP3 H134577 0.561 0.864 9.335 -0.8710 0.2533 0.2407 + 4006TIP3 H234578 0.529 0.918 9.197 -0.1515 0.2936 0.0827 + 4007TIP3 OH234579 4.844 1.067 10.083 -0.3141 0.3785 0.3036 + 4007TIP3 H134580 4.900 1.075 10.006 -1.8322 -1.3787 -1.0643 + 4007TIP3 H234581 4.869 0.983 10.122 1.3634 1.8278 2.5892 + 4008TIP3 OH234582 5.800 2.320 9.867 0.0700 -0.2749 -0.1168 + 4008TIP3 H134583 5.831 2.229 9.862 -1.5840 -0.7918 -1.8067 + 4008TIP3 H234584 5.737 2.319 9.939 0.8185 -0.1814 0.5633 + 4009TIP3 OH234585 6.206 7.381 2.307 0.1285 -0.1224 -0.5780 + 4009TIP3 H134586 6.244 7.321 2.372 -0.1290 0.2227 -0.1020 + 4009TIP3 H234587 6.111 7.370 2.317 0.0871 -0.0351 -0.8685 + 4010TIP3 OH234588 7.001 5.884 8.018 0.2165 0.5534 -0.6700 + 4010TIP3 H134589 7.005 5.940 8.095 -3.1938 -0.1734 0.2047 + 4010TIP3 H234590 7.012 5.944 7.944 -0.6123 1.9698 0.3066 + 4011TIP3 OH234591 7.056 1.040 7.951 1.0384 0.1392 0.0593 + 4011TIP3 H134592 7.123 0.973 7.948 -0.8761 -2.0129 1.7682 + 4011TIP3 H234593 7.013 1.035 7.866 1.8580 0.2872 -0.3721 + 4012TIP3 OH234594 0.318 1.416 0.619 -0.5407 -0.0637 0.4244 + 4012TIP3 H134595 0.241 1.360 0.626 -0.3269 -0.7574 -2.0100 + 4012TIP3 H234596 0.290 1.487 0.561 0.5575 -0.2070 -0.3005 + 4013TIP3 OH234597 5.625 4.497 2.779 -0.6543 -0.5906 0.5536 + 4013TIP3 H134598 5.578 4.513 2.698 2.5466 1.4088 -1.1291 + 4013TIP3 H234599 5.630 4.583 2.821 1.7310 -0.5955 0.4180 + 4014TIP3 OH234600 4.696 7.372 8.249 0.2644 0.0997 0.0475 + 4014TIP3 H134601 4.714 7.388 8.157 0.7148 1.6725 0.3772 + 4014TIP3 H234602 4.678 7.278 8.254 -0.2783 0.0714 -1.7122 + 4015TIP3 OH234603 0.194 2.991 8.547 0.5702 -0.8728 0.8712 + 4015TIP3 H134604 0.101 3.006 8.528 0.6726 0.2763 1.1542 + 4015TIP3 H234605 0.227 2.943 8.472 -0.0468 -0.4192 0.2963 + 4016TIP3 OH234606 3.633 5.849 8.066 0.2289 -0.8260 0.1584 + 4016TIP3 H134607 3.575 5.918 8.033 1.5295 0.3902 0.3097 + 4016TIP3 H234608 3.705 5.846 8.004 1.7784 0.2060 1.7981 + 4017TIP3 OH234609 3.486 7.418 1.342 -0.1728 -0.1188 -0.3484 + 4017TIP3 H134610 3.439 7.435 1.423 0.9244 0.0975 0.2553 + 4017TIP3 H234611 3.481 7.501 1.294 1.2231 0.5141 0.5649 + 4018TIP3 OH234612 4.689 7.526 2.505 0.6550 0.2045 -0.4814 + 4018TIP3 H134613 4.762 7.556 2.450 1.1755 0.9061 0.5498 + 4018TIP3 H234614 4.704 7.433 2.517 1.1637 0.2698 -0.6015 + 4019TIP3 OH234615 7.004 2.669 2.302 -0.3679 0.4868 0.5686 + 4019TIP3 H134616 7.084 2.620 2.323 -1.8261 -2.1988 0.4010 + 4019TIP3 H234617 6.962 2.684 2.386 -0.9623 -0.5597 0.4784 + 4020TIP3 OH234618 4.336 1.155 2.604 0.4192 -0.1605 -0.3863 + 4020TIP3 H134619 4.392 1.092 2.650 0.3374 0.3120 0.3809 + 4020TIP3 H234620 4.260 1.166 2.661 0.6071 0.9108 -0.3227 + 4021TIP3 OH234621 6.701 4.571 0.339 -0.3264 -0.3947 -0.7137 + 4021TIP3 H134622 6.745 4.605 0.417 -1.4449 -1.1439 0.2757 + 4021TIP3 H234623 6.724 4.634 0.270 0.8493 0.1745 0.1498 + 4022TIP3 OH234624 2.920 5.099 1.971 -0.0206 -0.1250 -0.3209 + 4022TIP3 H134625 2.973 5.134 1.899 -0.7261 -0.6394 -1.1049 + 4022TIP3 H234626 2.916 5.171 2.035 0.5320 0.3716 -0.8310 + 4023TIP3 OH234627 6.246 7.162 3.115 -0.1064 -0.4660 -0.0688 + 4023TIP3 H134628 6.249 7.069 3.139 2.2865 -0.2407 0.7763 + 4023TIP3 H234629 6.166 7.171 3.062 -1.3212 -2.6175 1.2747 + 4024TIP3 OH234630 4.359 2.010 8.669 0.1330 -0.3050 -0.3547 + 4024TIP3 H134631 4.308 2.042 8.743 0.1019 1.8674 -1.2372 + 4024TIP3 H234632 4.438 2.065 8.668 0.5280 -0.8557 -1.4295 + 4025TIP3 OH234633 7.211 0.972 7.386 0.3649 -0.0528 0.2843 + 4025TIP3 H134634 7.222 1.048 7.327 0.2423 -1.3528 -1.5003 + 4025TIP3 H234635 7.127 0.934 7.361 1.1800 -1.7348 -0.0596 + 4026TIP3 OH234636 6.200 0.038 0.942 -1.0265 0.3363 -0.1515 + 4026TIP3 H134637 6.214 0.005 1.030 -2.0274 -3.8354 -1.3183 + 4026TIP3 H234638 6.287 0.065 0.912 -0.7886 2.6402 2.2418 + 4027TIP3 OH234639 0.775 6.085 8.657 0.3660 0.0173 -0.3978 + 4027TIP3 H134640 0.739 6.007 8.616 0.5760 -0.4175 0.2278 + 4027TIP3 H234641 0.787 6.147 8.585 -2.4966 0.5387 -0.5446 + 4028TIP3 OH234642 4.634 3.211 1.442 0.0038 -0.4854 -0.5031 + 4028TIP3 H134643 4.636 3.175 1.530 0.6459 -0.1811 -0.3883 + 4028TIP3 H234644 4.543 3.199 1.413 -1.1472 2.4282 1.4684 + 4029TIP3 OH234645 7.105 2.916 1.654 -0.0126 0.3640 -0.1898 + 4029TIP3 H134646 7.132 2.829 1.682 -0.3161 1.1218 2.7833 + 4029TIP3 H234647 7.015 2.904 1.623 0.0775 -0.4278 -0.1612 + 4030TIP3 OH234648 1.774 0.178 7.909 0.4019 -0.4262 0.0664 + 4030TIP3 H134649 1.698 0.177 7.851 0.4101 0.7753 0.0028 + 4030TIP3 H234650 1.736 0.186 7.997 0.4153 2.5791 -0.0882 + 4031TIP3 OH234651 0.513 5.829 2.188 -0.6860 0.3610 0.5865 + 4031TIP3 H134652 0.498 5.779 2.268 -0.5562 -0.8493 -0.1240 + 4031TIP3 H234653 0.431 5.877 2.175 -0.7022 0.5844 1.4440 + 4032TIP3 OH234654 1.975 7.445 8.541 0.1900 -0.1836 -0.1237 + 4032TIP3 H134655 2.047 7.388 8.569 1.3201 1.2626 0.0094 + 4032TIP3 H234656 1.999 7.532 8.574 -0.4819 0.7689 -2.0453 + 4033TIP3 OH234657 5.063 0.704 0.288 0.3413 0.1350 0.8036 + 4033TIP3 H134658 5.054 0.693 0.383 -0.1691 -1.1061 0.6314 + 4033TIP3 H234659 5.145 0.661 0.266 -1.5217 -3.5337 0.1669 + 4034TIP3 OH234660 4.409 5.216 3.370 -0.1394 0.9081 0.4665 + 4034TIP3 H134661 4.392 5.308 3.348 -0.7230 0.3693 -1.5335 + 4034TIP3 H234662 4.337 5.168 3.330 1.7474 -0.6863 -1.2108 + 4035TIP3 OH234663 4.003 0.586 1.683 0.2958 0.1856 0.2843 + 4035TIP3 H134664 4.011 0.567 1.776 1.8165 -2.3569 -0.2758 + 4035TIP3 H234665 4.011 0.501 1.640 -0.1502 1.3083 -2.1906 + 4036TIP3 OH234666 4.385 3.544 8.944 0.0120 -0.0801 -0.7480 + 4036TIP3 H134667 4.382 3.545 9.039 -0.2257 0.9471 -0.7474 + 4036TIP3 H234668 4.295 3.526 8.917 0.1584 -0.7674 -0.7797 + 4037TIP3 OH234669 0.398 2.260 8.603 -0.2459 0.3346 0.5488 + 4037TIP3 H134670 0.356 2.313 8.535 -1.3804 1.2596 1.9123 + 4037TIP3 H234671 0.490 2.284 8.599 -0.2374 0.1432 -0.8461 + 4038TIP3 OH234672 6.919 4.982 2.044 0.3160 0.1148 -0.2955 + 4038TIP3 H134673 6.905 4.891 2.021 -1.7125 0.3869 -0.2858 + 4038TIP3 H234674 6.971 4.979 2.124 -3.2365 -1.2343 2.2042 + 4039TIP3 OH234675 1.846 6.406 9.843 -0.5082 -0.6825 0.6262 + 4039TIP3 H134676 1.792 6.411 9.763 -0.2996 0.5544 0.5367 + 4039TIP3 H234677 1.905 6.332 9.828 0.1602 0.0937 -0.7989 + 4040TIP3 OH234678 4.732 5.171 9.548 0.1982 0.5897 0.3428 + 4040TIP3 H134679 4.738 5.130 9.462 0.0601 1.0555 0.1059 + 4040TIP3 H234680 4.673 5.114 9.598 -1.0017 1.1477 -0.3801 + 4041TIP3 OH234681 5.523 5.970 0.191 0.1162 0.0566 -0.2915 + 4041TIP3 H134682 5.490 5.891 0.232 1.2934 -0.5459 -0.4668 + 4041TIP3 H234683 5.592 5.940 0.132 -0.2427 1.0956 -1.2822 + 4042TIP3 OH234684 2.772 6.792 1.089 -0.1776 0.0821 0.8650 + 4042TIP3 H134685 2.864 6.817 1.098 0.4044 -0.6917 -2.0289 + 4042TIP3 H234686 2.725 6.875 1.087 0.4271 0.4935 2.1665 + 4043TIP3 OH234687 4.626 4.836 9.811 0.5317 0.2914 -0.6466 + 4043TIP3 H134688 4.648 4.814 9.721 -0.5018 0.8364 -1.0560 + 4043TIP3 H234689 4.688 4.905 9.835 -0.1830 1.2680 -1.5079 + 4044TIP3 OH234690 5.554 0.880 2.496 0.3932 0.3143 0.0690 + 4044TIP3 H134691 5.517 0.908 2.579 -0.2667 3.3666 -1.0963 + 4044TIP3 H234692 5.494 0.812 2.464 -0.2932 0.3158 1.3075 + 4045TIP3 OH234693 0.215 1.725 0.704 0.7407 0.3315 -0.2527 + 4045TIP3 H134694 0.202 1.815 0.734 0.8321 0.0221 0.7449 + 4045TIP3 H234695 0.148 1.713 0.637 0.8485 1.1997 -0.5414 + 4046TIP3 OH234696 7.420 3.010 7.457 -0.7611 0.5741 -0.1504 + 4046TIP3 H134697 7.515 3.005 7.468 -0.4994 -0.8559 -2.2904 + 4046TIP3 H234698 7.391 2.919 7.462 -2.3244 1.1497 2.2902 + 4047TIP3 OH234699 0.209 3.865 2.359 -0.4128 -0.6394 -0.0872 + 4047TIP3 H134700 0.116 3.858 2.380 -0.3304 1.1205 1.0949 + 4047TIP3 H234701 0.220 3.955 2.328 0.7763 -1.0564 -0.9506 + 4048TIP3 OH234702 6.067 0.682 9.020 -0.3251 -0.0861 -0.0445 + 4048TIP3 H134703 6.003 0.647 8.959 -0.1141 -0.5121 -0.0327 + 4048TIP3 H234704 6.016 0.727 9.087 -0.5967 -0.2012 -0.1752 + 4049TIP3 OH234705 7.229 0.304 7.522 0.1244 -0.7681 -0.2096 + 4049TIP3 H134706 7.232 0.291 7.427 0.5277 1.6935 -0.6065 + 4049TIP3 H234707 7.321 0.308 7.548 0.0135 -1.2411 0.2836 + 4050TIP3 OH234708 2.748 3.059 7.633 -0.3923 0.0873 -0.1874 + 4050TIP3 H134709 2.737 3.031 7.542 -2.6340 -3.9383 1.0842 + 4050TIP3 H234710 2.665 3.102 7.655 0.2562 1.3160 -0.0535 + 4051TIP3 OH234711 1.885 5.484 8.456 0.0952 -0.1580 0.2118 + 4051TIP3 H134712 1.893 5.574 8.486 -0.0655 -0.2836 0.6300 + 4051TIP3 H234713 1.958 5.474 8.394 2.3836 -0.7942 2.7943 + 4052TIP3 OH234714 3.772 3.901 0.413 0.5499 -0.3878 0.6470 + 4052TIP3 H134715 3.702 3.921 0.475 1.2440 0.5920 1.1406 + 4052TIP3 H234716 3.748 3.947 0.333 0.0967 -0.9390 0.4575 + 4053TIP3 OH234717 0.202 0.626 1.252 0.4192 -0.3187 0.4519 + 4053TIP3 H134718 0.188 0.717 1.224 0.2124 -0.4663 0.0701 + 4053TIP3 H234719 0.117 0.600 1.289 -0.7842 -1.5644 -2.8223 + 4054TIP3 OH234720 1.761 5.684 10.074 -0.3644 0.3115 -0.1771 + 4054TIP3 H134721 1.763 5.675 9.979 -0.0849 -1.0372 -0.0631 + 4054TIP3 H234722 1.779 5.596 10.107 0.7978 1.0007 1.1268 + 4055TIP3 OH234723 0.728 6.261 1.086 -0.1640 0.2560 -0.2624 + 4055TIP3 H134724 0.668 6.298 1.021 -0.2498 -0.8562 -0.8326 + 4055TIP3 H234725 0.795 6.217 1.034 -0.0182 -0.3152 0.4026 + 4056TIP3 OH234726 4.348 4.269 1.804 -0.8367 -0.2805 -0.2502 + 4056TIP3 H134727 4.329 4.203 1.870 0.0368 -1.9621 -1.6125 + 4056TIP3 H234728 4.262 4.296 1.772 -1.2060 -0.6868 0.3791 + 4057TIP3 OH234729 2.808 5.963 0.657 0.2579 0.0367 -0.4427 + 4057TIP3 H134730 2.816 5.883 0.604 1.7882 0.1194 -0.3864 + 4057TIP3 H234731 2.761 5.935 0.735 -0.0926 -0.5895 -0.8644 + 4058TIP3 OH234732 2.597 4.438 1.758 0.1143 0.3164 -0.0964 + 4058TIP3 H134733 2.567 4.516 1.711 -0.4413 1.5429 2.0913 + 4058TIP3 H234734 2.519 4.384 1.766 0.0739 0.3712 -0.1179 + 4059TIP3 OH234735 1.570 0.440 2.263 -0.1240 -0.2496 -0.0978 + 4059TIP3 H134736 1.517 0.517 2.245 -2.3445 -1.6519 0.0145 + 4059TIP3 H234737 1.604 0.454 2.351 0.8019 1.2449 -0.6520 + 4060TIP3 OH234738 7.214 4.203 7.637 -0.2104 -0.2060 0.1319 + 4060TIP3 H134739 7.308 4.187 7.636 0.3674 2.5032 1.0507 + 4060TIP3 H234740 7.198 4.257 7.560 -1.1994 -1.3768 -0.5053 + 4061TIP3 OH234741 2.002 5.725 1.381 -0.8823 0.4698 -0.1307 + 4061TIP3 H134742 2.034 5.705 1.469 -1.3137 0.9986 0.1509 + 4061TIP3 H234743 2.028 5.816 1.367 0.9972 -0.1965 -1.3677 + 4062TIP3 OH234744 0.846 5.047 8.984 -0.4841 -0.1046 -0.1896 + 4062TIP3 H134745 0.827 5.026 9.075 -1.4302 -0.9659 -0.5652 + 4062TIP3 H234746 0.935 5.015 8.970 -0.8834 -1.3416 0.0280 + 4063TIP3 OH234747 2.138 6.190 1.484 -0.7534 -0.3330 0.4645 + 4063TIP3 H134748 2.126 6.234 1.568 -0.0261 -0.1145 0.4585 + 4063TIP3 H234749 2.193 6.250 1.433 0.7342 -1.4949 0.6557 + 4064TIP3 OH234750 3.782 5.040 9.359 -0.1591 0.7748 -0.0291 + 4064TIP3 H134751 3.721 5.110 9.336 0.0934 1.0411 0.0913 + 4064TIP3 H234752 3.793 5.049 9.454 0.6280 1.1949 -0.1531 + 4065TIP3 OH234753 5.882 2.905 10.050 -0.4524 -1.2260 0.0558 + 4065TIP3 H134754 5.796 2.946 10.053 -0.0969 -0.5097 0.6061 + 4065TIP3 H234755 5.882 2.842 10.122 -0.7783 -1.7616 -0.4078 + 4066TIP3 OH234756 6.622 2.806 9.393 -0.2647 0.2300 0.0462 + 4066TIP3 H134757 6.581 2.888 9.422 2.5165 1.6309 0.3471 + 4066TIP3 H234758 6.632 2.816 9.298 0.8860 0.6924 0.1958 + 4067TIP3 OH234759 1.091 4.831 9.709 0.2588 0.0260 0.1858 + 4067TIP3 H134760 1.111 4.887 9.784 -1.3211 2.2298 -0.9334 + 4067TIP3 H234761 1.021 4.773 9.741 1.5174 -1.0309 1.1786 + 4068TIP3 OH234762 5.558 1.999 7.143 -0.2794 0.2069 -0.4157 + 4068TIP3 H134763 5.493 2.021 7.077 -1.6879 -0.3080 0.7327 + 4068TIP3 H234764 5.507 1.982 7.222 1.1877 -1.0073 0.3369 + 4069TIP3 OH234765 4.513 7.259 9.412 -0.6534 -0.9846 0.1499 + 4069TIP3 H134766 4.550 7.186 9.463 0.1045 -1.1408 -0.6028 + 4069TIP3 H234767 4.463 7.216 9.342 0.1294 -0.8040 -0.5373 + 4070TIP3 OH234768 4.761 0.632 7.496 -0.0056 -0.4027 -0.0171 + 4070TIP3 H134769 4.764 0.692 7.572 -1.4758 0.5040 -0.6390 + 4070TIP3 H234770 4.669 0.631 7.470 0.2713 -1.7107 -1.0172 + 4071TIP3 OH234771 4.036 3.927 9.655 -0.1152 0.0333 -0.3806 + 4071TIP3 H134772 4.103 3.990 9.681 -1.0981 0.5382 1.0412 + 4071TIP3 H234773 4.081 3.867 9.597 1.4212 0.7107 0.0621 + 4072TIP3 OH234774 3.759 1.416 2.070 -0.6806 -0.1624 0.1565 + 4072TIP3 H134775 3.684 1.405 2.128 -0.1234 -0.7374 0.7806 + 4072TIP3 H234776 3.833 1.382 2.120 0.1415 1.1335 -0.1206 + 4073TIP3 OH234777 4.769 5.908 8.849 0.5760 0.0296 -0.1964 + 4073TIP3 H134778 4.831 5.839 8.872 -0.5110 -0.3176 1.9440 + 4073TIP3 H234779 4.717 5.922 8.929 -1.0422 1.4252 -1.4039 + 4074TIP3 OH234780 7.321 0.188 8.310 -0.2827 -0.2561 0.2077 + 4074TIP3 H134781 7.384 0.136 8.260 -1.5966 -2.4105 0.6993 + 4074TIP3 H234782 7.334 0.277 8.277 1.5151 -0.9714 -1.2377 + 4075TIP3 OH234783 3.210 5.643 1.935 -0.3959 -0.1139 -0.0163 + 4075TIP3 H134784 3.181 5.650 2.026 0.0881 0.6859 0.0930 + 4075TIP3 H234785 3.131 5.655 1.883 -0.5889 -0.0379 0.2959 + 4076TIP3 OH234786 1.885 6.398 7.377 -0.2959 -0.0060 -0.2062 + 4076TIP3 H134787 1.902 6.363 7.290 -0.0833 -0.9287 0.1914 + 4076TIP3 H234788 1.962 6.375 7.428 -0.1734 1.0188 0.0937 + 4077TIP3 OH234789 3.739 6.023 9.093 -0.0677 -0.0757 -0.1950 + 4077TIP3 H134790 3.684 6.085 9.046 -0.9119 -0.7993 -0.1911 + 4077TIP3 H234791 3.814 6.009 9.035 0.8492 1.9696 0.4069 + 4078TIP3 OH234792 2.269 5.154 9.909 0.0886 0.6339 0.4843 + 4078TIP3 H134793 2.273 5.133 10.002 0.9584 1.4795 0.6531 + 4078TIP3 H234794 2.327 5.090 9.868 -2.2439 -1.4403 0.1425 + 4079TIP3 OH234795 6.100 1.906 8.460 -0.0517 0.9602 0.2597 + 4079TIP3 H134796 6.037 1.897 8.388 -1.2368 0.3745 1.3392 + 4079TIP3 H234797 6.170 1.959 8.423 -0.5927 0.6207 -1.3545 + 4080TIP3 OH234798 6.052 2.960 7.113 0.9509 0.3277 -0.8595 + 4080TIP3 H134799 6.101 3.007 7.180 -1.7055 0.0681 1.4925 + 4080TIP3 H234800 6.014 3.028 7.057 0.6250 0.7614 -0.1196 + 4081TIP3 OH234801 1.249 5.420 9.568 -0.3698 0.2586 -0.1665 + 4081TIP3 H134802 1.207 5.505 9.565 -1.7452 -0.3663 0.7897 + 4081TIP3 H234803 1.343 5.440 9.569 -0.6538 1.7263 -0.5107 + 4082TIP3 OH234804 2.788 0.054 9.949 -0.0906 0.0508 -0.0817 + 4082TIP3 H134805 2.704 0.100 9.940 -0.3913 -0.3046 0.7440 + 4082TIP3 H234806 2.853 0.123 9.954 -0.4088 0.3568 -0.1001 + 4083TIP3 OH234807 7.046 4.662 0.495 0.1280 0.1770 -0.1468 + 4083TIP3 H134808 7.114 4.712 0.541 0.8163 0.1049 -1.0579 + 4083TIP3 H234809 7.086 4.577 0.480 -0.7040 -0.3550 0.5788 + 4084TIP3 OH234810 0.052 7.302 1.235 0.4112 0.1671 -0.2563 + 4084TIP3 H134811 0.133 7.329 1.279 0.4220 0.6355 -0.5651 + 4084TIP3 H234812 0.021 7.380 1.191 -1.3404 0.5568 1.5590 + 4085TIP3 OH234813 3.399 3.324 7.602 0.1091 -0.4456 0.1999 + 4085TIP3 H134814 3.308 3.346 7.624 -0.3162 -1.1736 -0.7814 + 4085TIP3 H234815 3.449 3.358 7.676 -0.7471 1.6092 -0.0840 + 4086TIP3 OH234816 7.438 0.909 7.245 0.0644 0.5334 0.2891 + 4086TIP3 H134817 7.432 0.830 7.191 0.6246 -0.1212 1.1491 + 4086TIP3 H234818 7.362 0.904 7.303 -0.7470 1.4312 -0.6657 + 4087TIP3 OH234819 1.863 6.620 1.555 -0.2039 0.0008 -0.8534 + 4087TIP3 H134820 1.812 6.546 1.525 2.0846 -1.8432 -0.4754 + 4087TIP3 H234821 1.817 6.652 1.632 -0.5080 -1.9332 -0.1980 + 4088TIP3 OH234822 7.031 0.821 7.207 -0.1718 -0.0815 -0.1409 + 4088TIP3 H134823 6.975 0.801 7.131 -0.3433 1.7536 -0.5449 + 4088TIP3 H234824 7.119 0.827 7.170 0.2532 -2.1677 0.3644 + 4089TIP3 OH234825 3.413 1.392 8.338 -0.1794 0.8133 0.0424 + 4089TIP3 H134826 3.337 1.421 8.389 -0.7038 0.2231 -0.3767 + 4089TIP3 H234827 3.375 1.360 8.256 0.5477 0.7164 -0.2624 + 4090TIP3 OH234828 6.348 0.094 9.010 0.0638 -0.2551 0.6809 + 4090TIP3 H134829 6.436 0.056 9.021 -0.4345 -1.5132 0.5502 + 4090TIP3 H234830 6.346 0.168 9.070 1.0388 -0.5233 1.0697 + 4091TIP3 OH234831 1.286 4.657 0.282 0.1195 -0.3453 -0.1096 + 4091TIP3 H134832 1.359 4.608 0.320 0.7877 0.7884 0.1173 + 4091TIP3 H234833 1.225 4.590 0.253 0.2154 -1.2987 1.7220 + 4092TIP3 OH234834 5.962 5.516 3.355 0.5004 0.0418 0.1032 + 4092TIP3 H134835 5.904 5.462 3.408 -0.1345 -0.3577 -0.9666 + 4092TIP3 H234836 5.914 5.598 3.342 1.1467 0.5970 1.0976 + 4093TIP3 OH234837 7.178 0.452 3.109 -0.4152 -0.4492 0.2164 + 4093TIP3 H134838 7.183 0.417 3.020 0.0489 1.7590 -0.6994 + 4093TIP3 H234839 7.128 0.386 3.158 0.9359 -2.6435 -1.1713 + 4094TIP3 OH234840 3.168 0.500 0.166 0.3467 0.6694 0.2006 + 4094TIP3 H134841 3.095 0.557 0.141 -1.1849 -1.0747 0.5383 + 4094TIP3 H234842 3.176 0.511 0.261 0.4714 0.7673 0.1803 + 4095TIP3 OH234843 2.804 0.898 7.919 -0.5106 0.4121 0.2349 + 4095TIP3 H134844 2.718 0.902 7.960 -0.6285 -0.4780 0.0912 + 4095TIP3 H234845 2.825 0.804 7.916 1.2282 0.6691 1.9019 + 4096TIP3 OH234846 3.728 0.658 1.949 0.0217 0.0431 -0.4682 + 4096TIP3 H134847 3.664 0.597 1.986 -0.2465 1.7071 2.0493 + 4096TIP3 H234848 3.813 0.618 1.968 -0.1124 0.7829 2.0404 + 4097TIP3 OH234849 6.870 5.372 0.878 0.2177 0.3225 0.0834 + 4097TIP3 H134850 6.871 5.434 0.951 0.4059 0.3712 0.0405 + 4097TIP3 H234851 6.832 5.422 0.805 -1.5197 -0.2269 0.5817 + 4098TIP3 OH234852 0.324 3.646 9.165 0.5327 -0.0777 -0.0049 + 4098TIP3 H134853 0.242 3.661 9.212 0.6077 1.1706 -0.2534 + 4098TIP3 H234854 0.336 3.723 9.110 1.1832 -0.8616 -1.0085 + 4099TIP3 OH234855 4.991 1.882 9.539 -0.5355 0.1352 -0.9663 + 4099TIP3 H134856 5.056 1.885 9.609 -1.3986 0.8208 -0.1588 + 4099TIP3 H234857 4.991 1.791 9.509 -1.5240 -0.6846 1.2874 + 4100TIP3 OH234858 2.464 2.026 9.942 0.1269 -0.1451 0.3310 + 4100TIP3 H134859 2.494 2.084 9.872 0.6255 -1.4333 -0.5629 + 4100TIP3 H234860 2.378 2.061 9.966 -0.7147 -0.4490 -1.9186 + 4101TIP3 OH234861 0.375 6.576 2.454 0.3191 0.1598 0.1411 + 4101TIP3 H134862 0.301 6.600 2.398 -0.5531 -0.3552 1.0450 + 4101TIP3 H234863 0.379 6.481 2.450 1.6423 0.2178 -0.7555 + 4102TIP3 OH234864 6.766 6.833 8.482 0.5666 0.4498 -0.5100 + 4102TIP3 H134865 6.706 6.896 8.443 -0.3222 -0.5655 -0.8383 + 4102TIP3 H234866 6.779 6.766 8.415 -0.2095 -0.8127 0.5379 + 4103TIP3 OH234867 2.667 7.293 1.069 0.4390 0.1436 0.5383 + 4103TIP3 H134868 2.760 7.305 1.089 0.5828 -0.5243 0.3107 + 4103TIP3 H234869 2.624 7.370 1.106 1.0869 0.4718 0.6209 + 4104TIP3 OH234870 5.326 3.380 1.556 -0.2772 0.1893 0.1066 + 4104TIP3 H134871 5.253 3.338 1.511 1.5567 -1.2291 -1.7313 + 4104TIP3 H234872 5.396 3.381 1.492 0.7134 3.4881 1.0856 + 4105TIP3 OH234873 2.521 3.988 1.656 0.3763 -0.3041 0.3531 + 4105TIP3 H134874 2.566 3.955 1.733 1.6641 -1.3381 -0.7897 + 4105TIP3 H234875 2.591 4.013 1.596 -0.5490 -1.0715 -1.1230 + 4106TIP3 OH234876 0.693 5.977 0.737 -0.6358 -0.2554 0.2901 + 4106TIP3 H134877 0.699 5.947 0.646 2.5502 -3.5332 1.3304 + 4106TIP3 H234878 0.601 5.965 0.760 -1.7524 1.5843 -2.6457 + 4107TIP3 OH234879 3.306 3.146 2.277 0.2430 -0.3857 -0.7742 + 4107TIP3 H134880 3.345 3.097 2.350 -0.5542 -0.4698 -0.3819 + 4107TIP3 H234881 3.235 3.089 2.246 1.4085 -0.9504 -2.5113 + 4108TIP3 OH234882 2.370 4.953 0.889 -0.2256 0.2128 -0.4259 + 4108TIP3 H134883 2.320 4.884 0.932 0.2248 1.5840 2.5149 + 4108TIP3 H234884 2.304 5.008 0.846 -0.8502 -0.3323 -0.1722 + 4109TIP3 OH234885 6.832 4.848 2.866 0.2555 0.3019 -0.2228 + 4109TIP3 H134886 6.910 4.900 2.884 -0.6587 1.6166 0.1246 + 4109TIP3 H234887 6.822 4.792 2.942 1.4436 -0.6704 -0.7470 + 4110TIP3 OH234888 4.394 1.511 3.335 0.0946 -0.6668 -0.2616 + 4110TIP3 H134889 4.442 1.580 3.380 -0.7533 -0.3291 0.1527 + 4110TIP3 H234890 4.453 1.481 3.267 1.9747 -2.0881 1.8528 + 4111TIP3 OH234891 6.636 2.423 7.133 0.3478 -0.4865 0.1133 + 4111TIP3 H134892 6.689 2.371 7.073 0.7158 -0.3993 0.3619 + 4111TIP3 H234893 6.571 2.361 7.167 0.9935 -0.8676 0.6657 + 4112TIP3 OH234894 5.400 7.226 3.298 -0.1115 -0.6037 -0.4898 + 4112TIP3 H134895 5.441 7.195 3.217 0.2968 0.6645 -0.8001 + 4112TIP3 H234896 5.461 7.292 3.331 -0.6372 -0.5894 0.4697 + 4113TIP3 OH234897 0.677 2.328 1.094 0.5458 0.0762 -0.1189 + 4113TIP3 H134898 0.683 2.397 1.029 -1.4633 -0.7648 -1.3020 + 4113TIP3 H234899 0.667 2.247 1.043 -1.2997 -0.5880 1.1632 + 4114TIP3 OH234900 4.713 2.906 6.995 -0.5204 -0.2396 -0.4329 + 4114TIP3 H134901 4.778 2.877 7.060 -1.2141 0.9046 0.8185 + 4114TIP3 H234902 4.749 2.877 6.911 0.4486 -1.7135 0.4313 + 4115TIP3 OH234903 3.582 4.096 0.553 -0.2401 0.1273 -0.2956 + 4115TIP3 H134904 3.637 4.123 0.626 2.4911 0.5882 -2.3896 + 4115TIP3 H234905 3.546 4.011 0.580 1.4979 -0.1785 1.1855 + 4116TIP3 OH234906 3.844 3.182 2.829 -0.3085 -0.3190 0.3315 + 4116TIP3 H134907 3.833 3.275 2.849 -0.1970 -0.3888 0.7182 + 4116TIP3 H234908 3.920 3.155 2.881 0.4964 -0.3092 -0.8032 + 4117TIP3 OH234909 5.640 1.929 10.005 0.2618 -0.3171 -0.2325 + 4117TIP3 H134910 5.585 1.850 10.008 0.1466 -0.2249 1.5473 + 4117TIP3 H234911 5.582 1.997 9.971 -1.4211 0.1644 3.0906 + 4118TIP3 OH234912 2.414 6.866 7.041 -0.3491 -0.4814 -0.1376 + 4118TIP3 H134913 2.422 6.773 7.018 0.8214 -1.1384 2.5255 + 4118TIP3 H234914 2.387 6.865 7.133 -2.5780 1.8774 -0.6477 + 4119TIP3 OH234915 0.119 0.435 0.156 -0.1566 -0.5201 0.1888 + 4119TIP3 H134916 0.142 0.446 0.249 1.3499 0.4461 -0.2592 + 4119TIP3 H234917 0.122 0.341 0.142 2.1458 -0.5788 0.5793 + 4120TIP3 OH234918 1.394 2.780 7.730 0.7046 0.1380 -0.1495 + 4120TIP3 H134919 1.328 2.754 7.666 0.1118 1.7393 -0.2463 + 4120TIP3 H234920 1.453 2.706 7.736 -0.7697 -1.1077 -0.5205 + 4121TIP3 OH234921 2.574 5.687 8.518 -0.5605 0.2144 -0.4302 + 4121TIP3 H134922 2.492 5.728 8.542 -0.4680 -0.7488 1.8589 + 4121TIP3 H234923 2.629 5.759 8.487 -1.5131 1.2381 0.1816 + 4122TIP3 OH234924 7.053 4.819 0.260 -0.2364 0.0499 -0.0601 + 4122TIP3 H134925 7.020 4.787 0.344 -1.5629 0.2675 -0.4818 + 4122TIP3 H234926 6.980 4.810 0.200 0.1785 1.4086 -0.8192 + 4123TIP3 OH234927 7.388 1.651 2.678 -0.2166 0.8707 -0.0508 + 4123TIP3 H134928 7.334 1.572 2.675 -0.0554 0.7574 0.0310 + 4123TIP3 H234929 7.393 1.674 2.771 1.8953 -0.5200 0.2591 + 4124TIP3 OH234930 6.853 7.148 1.651 -0.4573 -0.5198 0.0911 + 4124TIP3 H134931 6.904 7.189 1.580 0.0842 0.2233 0.8834 + 4124TIP3 H234932 6.850 7.214 1.720 0.1618 -1.6850 1.2939 + 4125TIP3 OH234933 6.970 4.794 1.820 0.5581 -0.5629 -0.9868 + 4125TIP3 H134934 6.904 4.790 1.751 -0.9615 1.5206 0.2202 + 4125TIP3 H234935 7.026 4.868 1.795 -1.0302 1.3438 0.7327 + 4126TIP3 OH234936 4.470 5.343 9.889 -0.0292 0.3071 -0.2304 + 4126TIP3 H134937 4.465 5.408 9.959 1.9849 0.8724 -0.5609 + 4126TIP3 H234938 4.381 5.309 9.882 -0.4464 0.7630 2.0915 + 4127TIP3 OH234939 6.443 2.292 8.159 0.1015 -0.3459 -0.3142 + 4127TIP3 H134940 6.467 2.275 8.250 -0.9040 0.3174 0.0855 + 4127TIP3 H234941 6.528 2.303 8.114 0.6124 1.8895 1.0569 + 4128TIP3 OH234942 2.417 6.740 0.713 0.1515 0.6326 0.1508 + 4128TIP3 H134943 2.340 6.710 0.665 1.6782 0.7805 -2.6008 + 4128TIP3 H234944 2.388 6.821 0.756 -1.3239 0.5142 -0.5364 + 4129TIP3 OH234945 5.795 6.251 3.461 -0.0108 -0.2156 0.8185 + 4129TIP3 H134946 5.827 6.246 3.551 1.8647 1.5387 0.3269 + 4129TIP3 H234947 5.855 6.196 3.411 -1.9317 -2.4261 0.7437 + 4130TIP3 OH234948 0.525 1.933 8.309 -0.3825 -0.1436 0.6179 + 4130TIP3 H134949 0.573 1.922 8.391 -0.6541 0.6509 0.8903 + 4130TIP3 H234950 0.587 1.904 8.241 -0.3550 -1.3418 1.1334 + 4131TIP3 OH234951 4.910 5.090 1.319 -0.3788 0.6973 0.2983 + 4131TIP3 H134952 4.818 5.063 1.318 -0.9924 2.6242 -0.0874 + 4131TIP3 H234953 4.957 5.016 1.281 -1.3882 -1.4323 2.8621 + 4132TIP3 OH234954 6.869 4.343 8.089 -0.2653 -0.3597 0.3438 + 4132TIP3 H134955 6.957 4.375 8.071 0.2427 -1.7169 0.3080 + 4132TIP3 H234956 6.837 4.310 8.005 0.5518 -2.9902 0.9604 + 4133TIP3 OH234957 5.139 5.623 6.940 -0.4948 -0.6669 -0.0038 + 4133TIP3 H134958 5.169 5.643 7.028 -1.2106 1.5556 -0.2037 + 4133TIP3 H234959 5.080 5.695 6.917 -0.4139 -1.2297 -2.2555 + 4134TIP3 OH234960 2.945 2.651 7.770 -0.8274 0.6442 0.0406 + 4134TIP3 H134961 2.985 2.653 7.857 1.5265 -1.9701 -0.8129 + 4134TIP3 H234962 2.876 2.584 7.777 -0.7143 0.5151 -0.0839 + 4135TIP3 OH234963 2.938 2.713 2.122 -0.1923 -0.0185 0.1254 + 4135TIP3 H134964 2.946 2.794 2.072 1.4658 -0.1059 0.2159 + 4135TIP3 H234965 2.924 2.645 2.057 -2.5543 0.3925 0.0930 + 4136TIP3 OH234966 0.312 7.476 0.087 -0.0527 0.3428 -0.8803 + 4136TIP3 H134967 0.264 7.394 0.087 0.5386 -0.1322 1.9383 + 4136TIP3 H234968 0.373 7.469 0.014 -0.3530 -1.5327 -1.0005 + 4137TIP3 OH234969 1.853 7.248 10.005 0.1807 -0.4244 -0.7043 + 4137TIP3 H134970 1.872 7.170 10.057 -0.5498 1.8221 3.3446 + 4137TIP3 H234971 1.760 7.241 9.984 -0.2583 0.0162 1.0043 + 4138TIP3 OH234972 5.470 5.645 7.418 0.3136 0.0506 0.3521 + 4138TIP3 H134973 5.455 5.552 7.397 -0.9153 0.2605 0.2186 + 4138TIP3 H234974 5.489 5.685 7.333 -2.0108 0.4096 -0.0801 + 4139TIP3 OH234975 6.172 3.728 8.840 -0.0176 -0.1731 0.3834 + 4139TIP3 H134976 6.107 3.703 8.775 -1.1761 1.6282 0.7751 + 4139TIP3 H234977 6.163 3.661 8.909 1.0922 -1.9778 -1.1343 + 4140TIP3 OH234978 0.219 4.595 2.880 0.7557 0.1810 0.2805 + 4140TIP3 H134979 0.139 4.579 2.830 1.4177 -0.6777 -0.5363 + 4140TIP3 H234980 0.200 4.675 2.929 -0.2551 0.5296 -0.6249 + 4141TIP3 OH234981 2.202 3.173 8.068 -0.0576 -0.1176 -0.4364 + 4141TIP3 H134982 2.119 3.217 8.085 0.3286 0.8132 -0.9292 + 4141TIP3 H234983 2.264 3.243 8.052 1.2437 -0.7144 1.6077 + 4142TIP3 OH234984 7.039 6.999 9.115 0.1648 0.0727 0.5036 + 4142TIP3 H134985 7.078 6.912 9.113 0.2658 0.0716 -2.2790 + 4142TIP3 H234986 6.955 6.988 9.069 0.8511 1.6551 -1.2842 + 4143TIP3 OH234987 2.420 2.437 9.591 0.1358 0.2295 -0.0030 + 4143TIP3 H134988 2.514 2.430 9.575 0.2075 0.3989 0.3513 + 4143TIP3 H234989 2.411 2.513 9.649 -0.1576 -0.1947 0.5101 + 4144TIP3 OH234990 1.732 2.243 1.502 -0.9189 -0.1742 -0.0478 + 4144TIP3 H134991 1.710 2.297 1.577 -1.1417 -0.6134 0.2050 + 4144TIP3 H234992 1.815 2.202 1.525 -1.9825 -1.9355 0.8613 + 4145TIP3 OH234993 0.739 3.752 8.867 0.0030 -0.0416 0.1783 + 4145TIP3 H134994 0.812 3.765 8.807 1.1513 -1.0425 1.3013 + 4145TIP3 H234995 0.671 3.708 8.815 0.7420 -0.3662 -0.5222 + 4146TIP3 OH234996 7.095 2.205 9.161 -0.9564 -0.4288 0.4306 + 4146TIP3 H134997 7.059 2.139 9.101 -0.7991 0.6393 -0.8996 + 4146TIP3 H234998 7.176 2.167 9.193 -0.6600 -0.7425 -0.6372 + 4147TIP3 OH234999 4.327 1.782 2.514 -0.3439 -0.0682 -0.1791 + 4147TIP3 H135000 4.299 1.815 2.599 -0.5804 2.9069 -1.2953 + 4147TIP3 H235001 4.250 1.793 2.458 1.0699 2.4138 -1.8200 + 4148TIP3 OH235002 3.960 6.998 1.800 0.1789 0.3559 0.0780 + 4148TIP3 H135003 3.945 7.090 1.822 0.0345 0.1325 0.9637 + 4148TIP3 H235004 3.942 6.992 1.707 -1.6518 0.8556 0.3618 + 4149TIP3 OH235005 0.984 4.188 8.826 -0.2195 0.4452 -0.1414 + 4149TIP3 H135006 0.959 4.247 8.755 -2.9323 -1.4245 -0.9447 + 4149TIP3 H235007 0.920 4.206 8.896 1.4221 1.1599 1.2382 + 4150TIP3 OH235008 0.697 6.585 6.958 -0.0637 -0.5395 0.0676 + 4150TIP3 H135009 0.775 6.546 6.997 0.2061 0.8991 1.0340 + 4150TIP3 H235010 0.639 6.601 7.033 -1.1497 -1.2553 -0.5942 + 4151TIP3 OH235011 4.474 1.085 7.166 0.1712 0.2251 0.3650 + 4151TIP3 H135012 4.405 1.142 7.133 -0.6364 -1.3664 -0.8653 + 4151TIP3 H235013 4.545 1.094 7.102 -0.4592 -1.0467 -0.5684 + 4152TIP3 OH235014 5.098 1.693 6.757 -0.3776 -0.2321 -0.3020 + 4152TIP3 H135015 5.146 1.713 6.838 -1.4693 -0.1664 0.3498 + 4152TIP3 H235016 5.164 1.657 6.699 0.5570 0.2768 0.4077 + 4153TIP3 OH235017 3.789 5.590 0.055 0.2328 0.0983 0.3208 + 4153TIP3 H135018 3.767 5.621 0.142 -0.3060 2.0161 -0.4457 + 4153TIP3 H235019 3.760 5.499 0.054 2.2505 -0.6662 2.8175 + 4154TIP3 OH235020 1.278 6.998 8.946 -0.2198 0.0927 -0.1218 + 4154TIP3 H135021 1.317 7.084 8.964 -1.3720 0.8331 -1.0048 + 4154TIP3 H235022 1.208 7.017 8.884 -1.9018 -1.2023 1.3044 + 4155TIP3 OH235023 1.326 6.590 9.314 -0.1687 0.2503 0.3728 + 4155TIP3 H135024 1.254 6.566 9.372 -0.0813 -1.8832 -0.2941 + 4155TIP3 H235025 1.285 6.636 9.241 -0.8334 -0.5263 0.2388 + 4156TIP3 OH235026 3.595 3.200 2.472 -0.1126 0.6291 0.8347 + 4156TIP3 H135027 3.516 3.190 2.526 0.8308 -1.6870 1.9517 + 4156TIP3 H235028 3.597 3.293 2.448 -3.4765 0.6722 0.2194 + 4157TIP3 OH235029 6.427 6.360 8.499 0.2805 0.4204 -0.4221 + 4157TIP3 H135030 6.374 6.440 8.510 0.1516 0.3098 -0.2262 + 4157TIP3 H235031 6.515 6.387 8.523 -0.3903 -0.4538 3.9628 + 4158TIP3 OH235032 6.409 6.783 9.069 -0.3077 0.7227 0.0838 + 4158TIP3 H135033 6.445 6.855 9.018 -1.4238 2.0262 1.0501 + 4158TIP3 H235034 6.483 6.749 9.120 0.0129 1.9721 0.4778 + 4159TIP3 OH235035 2.179 4.073 1.922 0.3708 -0.4273 0.2485 + 4159TIP3 H135036 2.127 4.134 1.974 0.8779 -0.4151 0.7590 + 4159TIP3 H235037 2.211 4.125 1.848 0.7641 -0.0740 0.6576 + 4160TIP3 OH235038 0.268 1.077 2.469 0.1026 -0.1139 0.0659 + 4160TIP3 H135039 0.361 1.055 2.474 -0.3755 -2.2772 0.3429 + 4160TIP3 H235040 0.251 1.125 2.550 0.9320 0.1629 0.0916 + 4161TIP3 OH235041 4.854 2.055 9.352 -0.0505 0.4127 0.5118 + 4161TIP3 H135042 4.762 2.032 9.338 0.1881 0.5366 -1.5186 + 4161TIP3 H235043 4.888 1.983 9.406 -1.2881 0.3220 1.2240 + 4162TIP3 OH235044 2.245 3.255 2.090 -0.2107 -0.1550 0.1624 + 4162TIP3 H135045 2.285 3.341 2.100 0.9854 -0.6668 -0.0728 + 4162TIP3 H235046 2.270 3.207 2.169 -1.0259 -0.2385 0.3807 + 4163TIP3 OH235047 2.393 7.247 8.862 -0.3215 -0.4957 -0.4759 + 4163TIP3 H135048 2.460 7.314 8.852 0.5941 -1.4451 -0.9215 + 4163TIP3 H235049 2.330 7.265 8.791 -0.7985 0.6514 0.2017 + 4164TIP3 OH235050 6.392 1.584 9.982 -0.5089 0.1481 -0.0196 + 4164TIP3 H135051 6.472 1.604 9.933 1.7141 -1.2443 2.7413 + 4164TIP3 H235052 6.371 1.494 9.958 -0.3013 -0.0193 0.4134 + 4165TIP3 OH235053 2.938 5.348 9.607 -0.2763 0.4466 -0.0769 + 4165TIP3 H135054 2.867 5.295 9.643 0.1246 -0.8436 -1.1190 + 4165TIP3 H235055 2.977 5.391 9.683 -1.4056 0.2149 0.6458 + 4166TIP3 OH235056 5.952 5.870 0.215 0.4595 -0.2469 -0.3936 + 4166TIP3 H135057 6.029 5.824 0.249 -0.0360 -0.8325 -0.0520 + 4166TIP3 H235058 5.956 5.957 0.256 1.1587 -0.1353 -0.6969 + 4167TIP3 OH235059 3.588 1.858 7.392 -0.2296 -0.2345 0.2452 + 4167TIP3 H135060 3.681 1.840 7.381 -0.0630 -1.0227 2.4177 + 4167TIP3 H235061 3.576 1.946 7.356 1.2486 -0.3037 -0.4803 + 4168TIP3 OH235062 6.582 3.142 9.315 0.0198 -0.2925 -0.6405 + 4168TIP3 H135063 6.505 3.176 9.269 -0.0634 -1.4687 -1.4137 + 4168TIP3 H235064 6.656 3.191 9.278 -0.2407 0.1283 -0.6155 + 4169TIP3 OH235065 0.825 2.549 8.811 -0.1516 0.2873 0.1213 + 4169TIP3 H135066 0.884 2.618 8.839 -1.3668 1.3310 0.2358 + 4169TIP3 H235067 0.740 2.593 8.803 -0.5987 -0.7857 -1.5797 + 4170TIP3 OH235068 4.015 3.073 0.738 0.8445 -0.4376 0.1776 + 4170TIP3 H135069 4.056 2.988 0.717 0.3955 -0.9354 1.2405 + 4170TIP3 H235070 4.075 3.113 0.801 1.1620 0.1443 -0.4825 + 4171TIP3 OH235071 4.505 4.306 0.403 0.7247 -0.8722 -0.3313 + 4171TIP3 H135072 4.420 4.347 0.391 0.7461 -0.4627 0.7486 + 4171TIP3 H235073 4.543 4.301 0.316 -0.3036 -0.8458 -0.7925 + 4172TIP3 OH235074 0.987 3.746 3.052 -0.5039 -0.0383 0.7576 + 4172TIP3 H135075 1.034 3.824 3.081 -0.6490 -0.0569 1.0437 + 4172TIP3 H235076 1.035 3.673 3.091 -0.7177 -0.0618 0.9784 + 4173TIP3 OH235077 4.127 1.826 0.047 -0.2504 -0.0618 -0.1038 + 4173TIP3 H135078 4.194 1.893 0.061 -0.3925 -0.1987 1.4652 + 4173TIP3 H235079 4.176 1.743 0.045 -0.0486 0.0545 -2.2714 + 4174TIP3 OH235080 1.639 6.420 8.337 0.1661 -0.1633 -0.1640 + 4174TIP3 H135081 1.577 6.373 8.392 -1.0046 1.0086 -0.4248 + 4174TIP3 H235082 1.633 6.511 8.366 2.6007 -0.1609 0.5477 + 4175TIP3 OH235083 6.837 5.481 3.552 0.6883 0.1492 -0.4715 + 4175TIP3 H135084 6.797 5.446 3.632 1.8274 0.0445 0.0754 + 4175TIP3 H235085 6.856 5.572 3.574 0.3292 0.3293 -0.8973 + 4176TIP3 OH235086 4.880 4.076 8.190 -0.8785 -0.2304 0.1008 + 4176TIP3 H135087 4.804 4.061 8.134 0.2791 0.4061 -1.7349 + 4176TIP3 H235088 4.928 3.993 8.189 -1.2660 -0.4801 0.8720 + 4177TIP3 OH235089 0.581 3.512 8.224 0.0231 0.0972 -0.2140 + 4177TIP3 H135090 0.624 3.578 8.278 0.1751 -0.4014 0.2957 + 4177TIP3 H235091 0.626 3.430 8.246 0.3038 -0.0743 -1.3397 + 4178TIP3 OH235092 1.685 2.028 7.696 -0.2498 0.2241 0.2253 + 4178TIP3 H135093 1.718 1.938 7.690 -0.3815 0.0521 1.7692 + 4178TIP3 H235094 1.676 2.056 7.605 -1.1896 -1.6896 -0.3299 + 4179TIP3 OH235095 2.653 2.980 8.880 0.2322 -0.5741 -0.3246 + 4179TIP3 H135096 2.613 2.930 8.809 -4.2992 1.4593 0.4531 + 4179TIP3 H235097 2.693 3.056 8.836 -2.5098 0.6638 -0.8803 + 4180TIP3 OH235098 5.799 2.246 8.713 0.0627 0.0588 0.1977 + 4180TIP3 H135099 5.730 2.237 8.647 0.1764 -1.4453 0.2462 + 4180TIP3 H235100 5.880 2.256 8.662 -0.0763 0.8862 0.1344 + 4181TIP3 OH235101 2.929 7.046 1.256 -0.6497 0.0060 0.4528 + 4181TIP3 H135102 2.991 7.120 1.250 1.4240 -1.6169 0.6506 + 4181TIP3 H235103 2.893 7.052 1.345 2.5151 -1.3698 1.9848 + 4182TIP3 OH235104 3.859 3.702 7.378 0.2834 -0.0945 -0.8245 + 4182TIP3 H135105 3.851 3.742 7.292 0.8788 0.0281 -0.8283 + 4182TIP3 H235106 3.923 3.631 7.365 1.6184 0.9307 -0.1537 + 4183TIP3 OH235107 7.187 7.405 0.125 0.3245 0.0637 0.0698 + 4183TIP3 H135108 7.273 7.433 0.096 -0.1169 0.8011 -0.5626 + 4183TIP3 H235109 7.200 7.315 0.155 0.9587 -0.5232 -1.8277 + 4184TIP3 OH235110 7.429 5.895 8.909 0.3311 0.0536 0.7346 + 4184TIP3 H135111 7.393 5.806 8.900 1.4279 -0.2663 -0.7176 + 4184TIP3 H235112 7.354 5.953 8.896 -0.4483 -0.6404 1.9399 + 4185TIP3 OH235113 6.447 6.243 0.709 0.1185 0.0540 -0.3251 + 4185TIP3 H135114 6.465 6.251 0.615 1.0395 -1.3007 -0.2927 + 4185TIP3 H235115 6.533 6.225 0.748 -0.5530 -1.5370 0.4999 + 4186TIP3 OH235116 5.578 7.327 2.540 0.3142 0.1898 0.3370 + 4186TIP3 H135117 5.610 7.266 2.473 2.0466 -0.8064 1.9619 + 4186TIP3 H235118 5.645 7.395 2.544 0.5004 -0.0280 1.3590 + 4187TIP3 OH235119 1.203 5.102 0.088 0.5811 0.0646 0.1230 + 4187TIP3 H135120 1.135 5.166 0.111 0.3693 -0.6660 1.6568 + 4187TIP3 H235121 1.280 5.131 0.137 0.7635 -0.3286 0.0669 + 4188TIP3 OH235122 3.768 2.099 2.616 0.0565 -0.2737 0.3674 + 4188TIP3 H135123 3.859 2.126 2.631 1.1388 -2.5206 -1.4326 + 4188TIP3 H235124 3.717 2.147 2.682 2.3190 2.1758 0.5073 + 4189TIP3 OH235125 0.108 4.280 8.250 -0.4220 -0.1748 0.0456 + 4189TIP3 H135126 0.097 4.324 8.166 -0.5789 0.6504 0.4923 + 4189TIP3 H235127 0.145 4.194 8.227 1.4522 0.7916 -0.7059 + 4190TIP3 OH235128 4.529 2.900 1.397 -0.1687 0.3144 0.1152 + 4190TIP3 H135129 4.503 2.980 1.350 1.2797 0.8810 0.2185 + 4190TIP3 H235130 4.473 2.899 1.475 -0.2873 1.1737 0.0548 + 4191TIP3 OH235131 5.417 5.661 9.414 -0.1719 -0.7272 -0.4579 + 4191TIP3 H135132 5.328 5.653 9.447 0.2639 1.6904 1.5840 + 4191TIP3 H235133 5.464 5.586 9.452 -1.0835 -1.5125 -0.8293 + 4192TIP3 OH235134 5.836 1.790 1.002 -0.2555 0.1225 -0.0686 + 4192TIP3 H135135 5.843 1.763 1.094 -1.1220 1.7816 0.5331 + 4192TIP3 H235136 5.796 1.877 1.006 -0.9550 -0.0579 -2.0606 + 4193TIP3 OH235137 6.062 1.555 9.702 0.9220 -0.2661 0.6141 + 4193TIP3 H135138 6.020 1.632 9.740 -1.3712 -1.6590 1.0858 + 4193TIP3 H235139 6.135 1.590 9.651 -0.1096 2.2052 0.7082 + 4194TIP3 OH235140 6.531 4.323 1.904 -0.1930 -0.1416 0.3761 + 4194TIP3 H135141 6.467 4.377 1.950 0.2532 0.5201 0.2445 + 4194TIP3 H235142 6.534 4.360 1.815 0.0669 -0.4256 0.2640 + 4195TIP3 OH235143 0.134 7.264 0.061 -0.1062 -0.2862 0.3215 + 4195TIP3 H135144 0.145 7.289 -0.030 0.1305 2.5740 1.0160 + 4195TIP3 H235145 0.120 7.170 0.060 3.2756 -0.9243 -2.3635 + 4196TIP3 OH235146 2.957 4.229 0.271 -0.7779 -0.1971 -0.2700 + 4196TIP3 H135147 3.033 4.170 0.272 -1.4101 -1.1870 -2.8205 + 4196TIP3 H235148 2.884 4.174 0.241 -1.9668 1.2818 -0.2007 + 4197TIP3 OH235149 2.129 6.156 0.729 -0.0161 -0.4818 -0.0948 + 4197TIP3 H135150 2.173 6.165 0.644 -0.8679 1.0479 -0.4055 + 4197TIP3 H235151 2.106 6.063 0.733 -0.4007 -0.5010 -1.7783 + 4198TIP3 OH235152 2.438 4.933 10.001 -0.5563 -0.0715 -0.3661 + 4198TIP3 H135153 2.374 4.874 9.960 -0.6595 -1.1179 1.2152 + 4198TIP3 H235154 2.389 4.977 10.070 0.3628 -0.7835 0.7828 + 4199TIP3 OH235155 7.344 7.432 1.094 -0.6367 0.1827 0.2125 + 4199TIP3 H135156 7.295 7.424 1.175 -0.1246 -1.5727 0.3784 + 4199TIP3 H235157 7.368 7.343 1.071 2.9226 0.9342 0.4296 + 4200TIP3 OH235158 4.035 2.335 2.285 0.2618 -0.2565 0.4503 + 4200TIP3 H135159 3.944 2.309 2.301 -0.0363 -0.0837 -0.8251 + 4200TIP3 H235160 4.077 2.256 2.251 0.0185 0.1932 -0.9733 + 4201TIP3 OH235161 4.417 6.657 9.998 0.0511 -0.0394 0.2002 + 4201TIP3 H135162 4.487 6.657 10.064 -0.1040 1.5485 0.4079 + 4201TIP3 H235163 4.437 6.582 9.943 3.0323 1.3306 -0.8488 + 4202TIP3 OH235164 0.265 0.439 0.599 -0.4968 0.0959 0.0583 + 4202TIP3 H135165 0.336 0.493 0.633 0.6175 -1.0939 -0.3154 + 4202TIP3 H235166 0.301 0.397 0.521 -1.9450 0.2465 -0.7272 + 4203TIP3 OH235167 4.123 2.764 7.556 -0.1809 -0.1885 -0.1154 + 4203TIP3 H135168 4.182 2.742 7.483 -0.5316 0.6191 -0.6580 + 4203TIP3 H235169 4.166 2.838 7.600 0.3551 -1.0839 0.9133 + 4204TIP3 OH235170 4.148 7.028 9.901 0.0943 -0.6191 -0.3243 + 4204TIP3 H135171 4.141 6.933 9.892 0.7713 -0.5579 -1.6469 + 4204TIP3 H235172 4.230 7.050 9.859 1.2902 0.2837 2.2906 + 4205TIP3 OH235173 0.452 5.974 1.848 -0.0322 -0.2252 -0.5151 + 4205TIP3 H135174 0.374 6.025 1.872 0.6828 -0.0995 1.8638 + 4205TIP3 H235175 0.420 5.886 1.834 -0.6285 -0.2173 0.6320 + 4206TIP3 OH235176 7.335 3.466 2.153 -0.4656 0.2692 -0.3847 + 4206TIP3 H135177 7.325 3.441 2.062 0.6278 0.9066 -0.6993 + 4206TIP3 H235178 7.274 3.538 2.166 0.3856 1.1194 -1.0152 + 4207TIP3 OH235179 7.161 7.371 1.310 -0.0183 0.2285 -0.3047 + 4207TIP3 H135180 7.217 7.306 1.352 -0.8297 -0.5311 -0.3585 + 4207TIP3 H235181 7.072 7.338 1.324 -0.4070 0.9870 -0.9121 + 4208TIP3 OH235182 2.070 6.727 2.576 -0.1508 0.6090 -0.4509 + 4208TIP3 H135183 2.103 6.795 2.517 0.1869 1.7434 0.9800 + 4208TIP3 H235184 1.980 6.755 2.597 -0.8475 -0.6398 -1.6425 + 4209TIP3 OH235185 1.538 1.645 9.381 -0.0080 0.0242 0.4339 + 4209TIP3 H135186 1.533 1.722 9.438 0.6860 1.5440 -1.4573 + 4209TIP3 H235187 1.447 1.623 9.362 -0.2285 -0.0778 1.5446 + 4210TIP3 OH235188 2.001 1.634 10.005 -0.0075 0.0807 -0.3225 + 4210TIP3 H135189 1.922 1.602 9.960 -0.1773 -0.4816 0.3572 + 4210TIP3 H235190 2.053 1.675 9.936 0.1520 -1.5488 -1.2156 + 4211TIP3 OH235191 1.218 2.746 0.468 0.0200 -0.0365 -0.1162 + 4211TIP3 H135192 1.214 2.837 0.438 -2.7285 -0.0820 -0.1598 + 4211TIP3 H235193 1.272 2.702 0.403 -0.0322 1.2400 -1.0633 + 4212TIP3 OH235194 4.834 1.422 9.325 -0.1420 0.7275 0.1442 + 4212TIP3 H135195 4.845 1.466 9.241 1.4649 -1.2226 -0.7360 + 4212TIP3 H235196 4.739 1.410 9.333 -0.8066 4.8526 0.8157 + 4213TIP3 OH235197 4.039 3.195 9.008 -0.1117 -0.5861 -0.8104 + 4213TIP3 H135198 4.048 3.117 9.063 -1.1033 1.4852 2.5791 + 4213TIP3 H235199 4.125 3.237 9.012 -0.4119 -0.0163 -0.0883 + 4214TIP3 OH235200 3.790 2.257 2.328 0.0588 -0.5413 -0.3774 + 4214TIP3 H135201 3.701 2.292 2.341 0.8923 1.5133 0.1935 + 4214TIP3 H235202 3.797 2.187 2.393 -1.7416 -2.0427 -1.6749 + 4215TIP3 OH235203 5.967 7.111 2.916 -0.2008 -0.5524 -0.4102 + 4215TIP3 H135204 5.960 7.187 2.975 1.0272 -0.2981 -0.5586 + 4215TIP3 H235205 5.974 7.036 2.974 -4.5295 -1.0337 -0.1806 + 4216TIP3 OH235206 1.183 3.140 9.438 -0.0192 -0.0700 -0.3491 + 4216TIP3 H135207 1.172 3.220 9.488 -0.3434 -0.4839 0.2522 + 4216TIP3 H235208 1.258 3.096 9.477 1.0644 0.6177 -1.6024 + 4217TIP3 OH235209 5.156 6.890 3.561 -0.3600 0.5428 0.5102 + 4217TIP3 H135210 5.176 6.813 3.615 1.0461 -0.6617 -1.5820 + 4217TIP3 H235211 5.069 6.870 3.525 -0.2014 0.1487 0.3369 + 4218TIP3 OH235212 2.330 3.430 8.660 0.7277 -0.4485 0.1453 + 4218TIP3 H135213 2.405 3.448 8.603 -0.6377 0.1134 -1.5297 + 4218TIP3 H235214 2.369 3.424 8.748 2.6922 0.1436 -0.6182 + 4219TIP3 OH235215 3.434 6.348 0.986 0.1667 -0.2122 0.1660 + 4219TIP3 H135216 3.394 6.413 1.044 -0.6035 0.1189 -0.7031 + 4219TIP3 H235217 3.460 6.398 0.909 1.0580 -0.6675 0.1643 + 4220TIP3 OH235218 1.083 4.017 6.529 -0.3540 -0.3334 0.1747 + 4220TIP3 H135219 0.988 4.023 6.542 -0.4608 -0.1071 -0.6552 + 4220TIP3 H235220 1.111 4.109 6.521 -0.1428 -0.4218 -0.0970 + 4221TIP3 OH235221 0.336 6.918 0.839 0.0142 0.5138 0.2311 + 4221TIP3 H135222 0.406 6.856 0.819 -0.7750 -0.2230 -0.3234 + 4221TIP3 H235223 0.326 6.913 0.934 0.6587 0.5741 0.3054 + 4222TIP3 OH235224 0.420 7.125 8.140 -0.0506 -0.0408 0.5397 + 4222TIP3 H135225 0.383 7.131 8.052 0.0523 -0.5332 0.4553 + 4222TIP3 H235226 0.491 7.189 8.142 1.0086 -1.1260 -0.2895 + 4223TIP3 OH235227 7.152 3.882 0.414 0.2275 0.1002 -0.4007 + 4223TIP3 H135228 7.142 3.902 0.321 1.7207 -1.7360 -1.0402 + 4223TIP3 H235229 7.136 3.788 0.420 3.7702 -0.6025 0.4652 + 4224TIP3 OH235230 2.455 0.434 9.797 0.6045 0.1550 -0.1413 + 4224TIP3 H135231 2.544 0.439 9.831 0.8916 0.3652 -0.9069 + 4224TIP3 H235232 2.429 0.525 9.783 0.1881 0.1034 0.2827 + 4225TIP3 OH235233 4.194 1.229 1.098 0.3273 -0.5295 -0.0111 + 4225TIP3 H135234 4.127 1.161 1.088 1.0938 -1.3162 0.0775 + 4225TIP3 H235235 4.253 1.194 1.165 -0.2409 1.0288 1.3761 + 4226TIP3 OH235236 0.171 2.730 8.974 0.1028 0.3742 0.1427 + 4226TIP3 H135237 0.239 2.703 8.912 1.7501 2.7340 0.8023 + 4226TIP3 H235238 0.098 2.756 8.918 0.9515 0.8681 -0.7802 + 4227TIP3 OH235239 3.154 2.585 1.825 -0.2748 -0.5574 0.0906 + 4227TIP3 H135240 3.064 2.554 1.832 -0.5572 0.4390 1.2455 + 4227TIP3 H235241 3.207 2.521 1.872 -0.5929 -0.3328 0.7590 + 4228TIP3 OH235242 1.821 0.895 9.948 0.1557 -0.7371 0.7145 + 4228TIP3 H135243 1.740 0.891 9.898 0.3149 1.7956 0.1265 + 4228TIP3 H235244 1.878 0.952 9.897 1.5333 -0.7335 2.1740 + 4229TIP3 OH235245 3.350 1.353 7.948 -0.1419 0.1859 0.1149 + 4229TIP3 H135246 3.421 1.386 8.004 -0.8636 0.5739 0.8236 + 4229TIP3 H235247 3.272 1.399 7.980 -0.5184 0.6961 -1.4586 + 4230TIP3 OH235248 3.833 4.520 7.691 -0.3834 -0.4456 -0.2559 + 4230TIP3 H135249 3.875 4.448 7.737 -1.1990 -0.9131 -0.2195 + 4230TIP3 H235250 3.865 4.599 7.735 0.3655 -0.7890 -0.1700 + 4231TIP3 OH235251 4.031 1.148 7.790 -0.1660 -0.1329 0.1316 + 4231TIP3 H135252 4.046 1.225 7.735 0.1702 1.0971 1.8305 + 4231TIP3 H235253 4.108 1.093 7.776 0.7186 0.9408 0.5508 + 4232TIP3 OH235254 3.712 4.527 7.237 0.0072 0.3854 -0.2410 + 4232TIP3 H135255 3.669 4.446 7.211 -0.7965 0.6525 0.2370 + 4232TIP3 H235256 3.779 4.499 7.299 1.4169 -0.1677 -1.9105 + 4233TIP3 OH235257 5.124 6.790 1.115 -0.5389 0.2144 0.6082 + 4233TIP3 H135258 5.145 6.810 1.206 -2.4172 -0.4415 1.2178 + 4233TIP3 H235259 5.185 6.845 1.064 2.1286 -1.0768 2.1825 + 4234TIP3 OH235260 5.944 0.322 1.769 -0.1734 0.1471 -0.0300 + 4234TIP3 H135261 5.858 0.284 1.787 0.4505 -2.2111 -1.6650 + 4234TIP3 H235262 5.940 0.409 1.810 -2.7301 -0.5003 1.3301 + 4235TIP3 OH235263 5.091 0.024 0.863 -0.5686 0.0255 0.0141 + 4235TIP3 H135264 5.035 0.095 0.834 -0.0808 -0.3763 -2.0412 + 4235TIP3 H235265 5.178 0.045 0.829 -0.5186 -1.7703 -1.1312 + 4236TIP3 OH235266 3.568 6.254 8.487 0.0073 0.1583 0.6073 + 4236TIP3 H135267 3.538 6.174 8.530 0.1041 -0.4982 -0.5123 + 4236TIP3 H235268 3.654 6.231 8.452 0.3674 0.9945 0.9153 + 4237TIP3 OH235269 0.151 2.133 0.002 0.0439 -0.2194 -0.0744 + 4237TIP3 H135270 0.143 2.099 -0.087 -1.0182 -3.1306 1.0081 + 4237TIP3 H235271 0.099 2.214 0.002 -1.8748 -1.3634 -1.5760 + 4238TIP3 OH235272 6.832 7.222 8.242 0.0832 -0.3972 0.5976 + 4238TIP3 H135273 6.791 7.150 8.195 1.5520 -0.2328 -0.9913 + 4238TIP3 H235274 6.829 7.296 8.181 0.6989 0.2524 1.3255 + 4239TIP3 OH235275 1.770 7.506 1.551 -0.1017 0.3732 0.0311 + 4239TIP3 H135276 1.701 7.473 1.609 -0.5656 -1.3347 -1.4206 + 4239TIP3 H235277 1.744 7.477 1.464 2.6565 -0.7011 -0.5312 + 4240TIP3 OH235278 3.506 3.719 1.136 -0.0087 0.7668 -0.3032 + 4240TIP3 H135279 3.420 3.711 1.095 -1.2339 0.4753 2.1113 + 4240TIP3 H235280 3.551 3.638 1.113 0.0132 1.3117 -2.3382 + 4241TIP3 OH235281 6.753 2.045 0.806 0.3638 -0.6788 -0.0124 + 4241TIP3 H135282 6.661 2.019 0.806 0.4642 -1.0650 -0.9292 + 4241TIP3 H235283 6.794 1.990 0.873 0.1717 -1.4242 -0.4982 + 4242TIP3 OH235284 0.348 1.571 0.910 0.2977 -0.8400 0.4181 + 4242TIP3 H135285 0.346 1.598 0.818 0.6789 -2.4293 -0.0850 + 4242TIP3 H235286 0.375 1.479 0.908 1.1370 -0.6806 2.1734 + 4243TIP3 OH235287 3.371 2.738 9.998 0.4460 -0.0141 -0.3821 + 4243TIP3 H135288 3.444 2.770 10.050 -0.0576 0.5083 0.0185 + 4243TIP3 H235289 3.363 2.646 10.022 0.8457 -0.0281 -0.2888 + 4244TIP3 OH235290 2.276 6.458 1.845 0.0328 0.3633 -0.4422 + 4244TIP3 H135291 2.347 6.515 1.875 0.9317 -0.3459 -1.1745 + 4244TIP3 H235292 2.288 6.452 1.750 -1.9383 1.4595 -0.8082 + 4245TIP3 OH235293 2.855 0.762 0.359 0.7128 0.1833 0.1032 + 4245TIP3 H135294 2.889 0.728 0.276 5.5814 -0.0567 1.8720 + 4245TIP3 H235295 2.861 0.857 0.349 -2.3454 0.4017 -0.9266 + 4246TIP3 OH235296 0.907 1.241 0.599 -0.0353 0.1463 0.0221 + 4246TIP3 H135297 0.979 1.189 0.563 -0.5372 -0.0972 -0.6442 + 4246TIP3 H235298 0.903 1.318 0.542 1.5543 1.6220 1.7708 + 4247TIP3 OH235299 6.747 3.381 9.494 0.1584 0.1869 -0.0179 + 4247TIP3 H135300 6.793 3.411 9.416 0.1828 -1.4657 -0.6761 + 4247TIP3 H235301 6.769 3.288 9.501 -0.4023 0.1379 1.5736 + 4248TIP3 OH235302 6.162 1.142 1.544 -0.5392 -0.3954 -0.2224 + 4248TIP3 H135303 6.255 1.151 1.526 -0.9967 1.1165 -2.1535 + 4248TIP3 H235304 6.156 1.133 1.640 1.4720 1.0124 0.0848 + 4249TIP3 OH235305 3.773 0.327 9.491 0.0382 0.2685 0.1780 + 4249TIP3 H135306 3.701 0.390 9.501 1.1034 1.5910 -0.3240 + 4249TIP3 H235307 3.845 0.365 9.541 0.9180 -0.2012 -0.7068 + 4250TIP3 OH235308 2.681 5.210 9.510 0.2016 -0.7249 -0.0050 + 4250TIP3 H135309 2.587 5.227 9.505 0.2834 -0.4035 -0.5280 + 4250TIP3 H235310 2.695 5.178 9.599 -0.3487 -0.4022 0.2023 + 4251TIP3 OH235311 6.071 3.137 10.072 -0.0409 -0.5818 0.0112 + 4251TIP3 H135312 6.113 3.118 9.988 -1.0241 -0.5796 -0.4934 + 4251TIP3 H235313 6.016 3.060 10.089 0.4748 -0.7757 0.8732 + 4252TIP3 OH235314 5.243 4.918 9.861 -0.3140 -0.6206 -0.7112 + 4252TIP3 H135315 5.211 5.007 9.875 -0.0038 -0.8101 1.5800 + 4252TIP3 H235316 5.338 4.925 9.873 -0.2881 -1.2647 -0.5330 + 4253TIP3 OH235317 6.890 2.021 9.364 0.0895 -0.1579 -0.2002 + 4253TIP3 H135318 6.929 2.040 9.278 1.3948 0.8998 0.5995 + 4253TIP3 H235319 6.947 1.955 9.402 -0.2459 -0.3150 0.0357 + 4254TIP3 OH235320 4.626 5.541 8.101 0.4238 -0.0669 -0.2576 + 4254TIP3 H135321 4.632 5.484 8.024 -2.1923 -0.5919 -0.1705 + 4254TIP3 H235322 4.608 5.481 8.173 -0.5098 0.7142 0.1679 + 4255TIP3 OH235323 6.823 3.238 6.620 0.2770 1.1402 0.6789 + 4255TIP3 H135324 6.774 3.320 6.620 1.3683 1.8136 1.2669 + 4255TIP3 H235325 6.909 3.261 6.654 0.6086 -0.2569 0.8588 + 4256TIP3 OH235326 3.374 5.304 9.539 -0.2743 -0.1592 -0.3882 + 4256TIP3 H135327 3.331 5.369 9.593 -1.2378 -1.3929 0.3920 + 4256TIP3 H235328 3.304 5.269 9.483 -0.0193 -1.2375 -0.0657 + 4257TIP3 OH235329 4.010 5.021 2.258 -0.2530 -0.3984 -0.0593 + 4257TIP3 H135330 4.055 4.975 2.329 -1.7259 -1.1243 0.4482 + 4257TIP3 H235331 4.059 4.997 2.180 0.2445 -1.1777 0.4672 + 4258TIP3 OH235332 5.405 3.533 9.949 -0.4379 -0.4388 -0.3200 + 4258TIP3 H135333 5.374 3.562 10.035 0.1354 -0.5927 -0.0613 + 4258TIP3 H235334 5.339 3.566 9.888 -0.2976 0.5850 0.0664 + 4259TIP3 OH235335 6.916 2.629 8.840 -0.4901 -0.7982 -0.7018 + 4259TIP3 H135336 6.925 2.636 8.935 -0.4651 -0.8664 -0.6991 + 4259TIP3 H235337 7.004 2.645 8.806 -0.5273 -0.6331 -0.7218 + 4260TIP3 OH235338 0.331 0.917 8.288 0.2588 -0.7164 -0.1897 + 4260TIP3 H135339 0.358 0.985 8.227 -1.9197 -0.7232 -1.2682 + 4260TIP3 H235340 0.412 0.885 8.326 1.5108 0.8964 -1.3506 + 4261TIP3 OH235341 1.716 0.652 7.574 0.1195 0.4114 -0.1396 + 4261TIP3 H135342 1.688 0.743 7.573 -1.5923 -0.0823 -1.1700 + 4261TIP3 H235343 1.650 0.606 7.625 1.2128 -0.2027 0.7716 + 4262TIP3 OH235344 4.757 4.910 8.141 0.4033 -0.2161 -0.8269 + 4262TIP3 H135345 4.839 4.877 8.104 1.5396 -0.9587 2.0539 + 4262TIP3 H235346 4.780 4.995 8.179 0.2208 -0.9598 1.0616 + 4263TIP3 OH235347 7.056 3.969 9.959 0.0115 -0.2405 -0.4802 + 4263TIP3 H135348 7.042 3.886 9.913 1.1570 -0.0629 -1.1904 + 4263TIP3 H235349 6.972 4.015 9.953 -0.3232 -0.9035 -0.9888 + 4264TIP3 OH235350 3.923 2.760 8.759 0.7683 0.2064 0.0507 + 4264TIP3 H135351 3.933 2.666 8.740 -1.1254 -0.0603 0.1488 + 4264TIP3 H235352 4.011 2.796 8.750 1.0065 -0.8867 -3.6697 + 4265TIP3 OH235353 4.149 6.410 2.657 -0.2788 0.2505 -0.1075 + 4265TIP3 H135354 4.125 6.320 2.679 -1.2534 0.7685 1.0314 + 4265TIP3 H235355 4.207 6.438 2.728 1.3510 0.0275 -1.2841 + 4266TIP3 OH235356 2.229 0.564 1.573 0.3984 -0.0883 -0.6295 + 4266TIP3 H135357 2.169 0.496 1.602 -0.3120 0.4735 -0.7600 + 4266TIP3 H235358 2.316 0.530 1.594 -0.0338 0.2476 2.1790 + 4267TIP3 OH235359 1.003 1.825 0.704 0.7226 -0.2028 -0.2496 + 4267TIP3 H135360 1.001 1.912 0.664 0.9954 0.4772 1.1796 + 4267TIP3 H235361 0.993 1.840 0.797 1.7428 -1.6313 0.1325 + 4268TIP3 OH235362 7.177 1.623 9.577 0.0111 0.1334 -0.5400 + 4268TIP3 H135363 7.103 1.579 9.536 -0.4442 0.9642 -0.6274 + 4268TIP3 H235364 7.165 1.715 9.555 -0.0273 0.5555 1.1462 + 4269TIP3 OH235365 5.426 7.391 0.271 0.4539 -0.0670 0.2962 + 4269TIP3 H135366 5.352 7.416 0.326 0.0920 -1.4037 0.4355 + 4269TIP3 H235367 5.500 7.442 0.305 -0.4804 1.7168 -0.2055 + 4270TIP3 OH235368 7.298 4.187 6.833 -0.6476 0.1791 -0.1218 + 4270TIP3 H135369 7.335 4.173 6.745 -0.0360 0.8754 0.0194 + 4270TIP3 H235370 7.367 4.158 6.893 -0.5592 0.8984 0.1356 + 4271TIP3 OH235371 0.310 6.798 3.062 -0.3605 0.2614 0.1444 + 4271TIP3 H135372 0.391 6.846 3.045 0.7559 -1.2587 0.9140 + 4271TIP3 H235373 0.337 6.706 3.064 -2.3781 -0.4164 -1.0490 + 4272TIP3 OH235374 6.232 0.789 9.276 -0.0981 -0.3462 -0.2397 + 4272TIP3 H135375 6.226 0.825 9.187 1.5227 1.6776 0.4047 + 4272TIP3 H235376 6.151 0.739 9.286 -2.3897 2.8082 -1.4048 + 4273TIP3 OH235377 3.542 0.397 1.165 0.0536 0.0388 0.1348 + 4273TIP3 H135378 3.615 0.336 1.179 1.1607 1.4158 0.5218 + 4273TIP3 H235379 3.558 0.434 1.078 -1.3879 -1.2070 -0.7065 + 4274TIP3 OH235380 0.390 4.750 2.359 0.1347 -0.5215 -0.3791 + 4274TIP3 H135381 0.362 4.701 2.436 -0.1795 1.0219 0.5223 + 4274TIP3 H235382 0.312 4.751 2.302 -1.0678 1.8265 1.1384 + 4275TIP3 OH235383 6.239 5.426 8.333 0.4073 0.7530 -0.2246 + 4275TIP3 H135384 6.183 5.491 8.292 1.8233 2.4006 0.3176 + 4275TIP3 H235385 6.247 5.356 8.269 -2.1706 0.4864 -0.3204 + 4276TIP3 OH235386 7.094 1.085 2.846 0.4057 0.3461 0.4981 + 4276TIP3 H135387 7.045 1.162 2.873 1.9299 1.5465 -0.0522 + 4276TIP3 H235388 7.078 1.021 2.916 -2.1518 0.5365 0.1744 + 4277TIP3 OH235389 3.946 0.324 8.601 -0.3567 -0.5974 -0.3305 + 4277TIP3 H135390 3.987 0.354 8.520 0.6752 -2.3404 -0.5032 + 4277TIP3 H235391 3.863 0.286 8.572 -0.4638 -0.2842 -0.4376 + 4278TIP3 OH235392 4.155 4.939 2.946 -0.1245 0.6445 0.4926 + 4278TIP3 H135393 4.169 5.033 2.946 0.6300 0.5581 1.9108 + 4278TIP3 H235394 4.228 4.903 2.896 0.2349 0.7432 0.9425 + 4279TIP3 OH235395 6.708 1.856 0.306 -0.5185 0.1009 -0.0910 + 4279TIP3 H135396 6.747 1.940 0.331 1.6763 -1.2323 1.2291 + 4279TIP3 H235397 6.700 1.808 0.388 -2.3624 -0.8019 -0.7353 + 4280TIP3 OH235398 4.907 0.203 8.189 0.2051 0.0038 0.4518 + 4280TIP3 H135399 4.815 0.185 8.210 -0.4606 -0.9817 -2.8414 + 4280TIP3 H235400 4.917 0.297 8.207 -2.2139 0.7312 -1.4434 + 4281TIP3 OH235401 7.409 7.154 1.084 0.4290 -0.0312 0.4456 + 4281TIP3 H135402 7.434 7.067 1.053 1.4842 0.3031 0.3200 + 4281TIP3 H235403 7.476 7.177 1.148 -0.1729 0.4504 0.9149 + 4282TIP3 OH235404 7.067 4.008 2.765 0.2164 0.0106 -0.3974 + 4282TIP3 H135405 7.044 4.095 2.798 2.1509 0.4691 -0.1501 + 4282TIP3 H235406 7.043 4.011 2.672 -2.0181 -0.0887 0.1210 + 4283TIP3 OH235407 2.838 2.485 7.342 0.0375 0.1052 -0.4209 + 4283TIP3 H135408 2.893 2.544 7.289 -2.0822 1.2928 -1.4277 + 4283TIP3 H235409 2.782 2.544 7.392 -1.6435 -1.0204 -0.8934 + 4284TIP3 OH235410 7.259 4.951 3.741 -0.2393 -0.0994 0.5189 + 4284TIP3 H135411 7.201 4.876 3.754 1.5419 -1.4290 1.1137 + 4284TIP3 H235412 7.344 4.923 3.775 1.0589 1.3989 -1.2414 + 4285TIP3 OH235413 0.276 7.229 0.933 0.1102 -0.2304 0.3551 + 4285TIP3 H135414 0.279 7.192 1.021 3.1755 0.7473 0.8105 + 4285TIP3 H235415 0.297 7.155 0.875 -0.5238 -0.5866 0.5763 + 4286TIP3 OH235416 3.849 0.353 1.781 0.5812 0.6820 0.5789 + 4286TIP3 H135417 3.867 0.278 1.723 -0.0789 1.8074 -1.1790 + 4286TIP3 H235418 3.813 0.419 1.722 -0.6735 1.7060 2.4229 + 4287TIP3 OH235419 6.507 2.724 9.628 -0.3101 0.2566 0.0013 + 4287TIP3 H135420 6.535 2.766 9.547 -1.4901 -0.2167 -0.6711 + 4287TIP3 H235421 6.459 2.792 9.675 -0.2741 0.3153 -0.0476 + 4288TIP3 OH235422 3.815 2.674 7.418 -0.2990 0.3222 -0.1267 + 4288TIP3 H135423 3.786 2.764 7.409 -0.0693 0.4892 0.7455 + 4288TIP3 H235424 3.855 2.670 7.505 -0.6090 -0.7010 -0.0218 + 4289TIP3 OH235425 4.049 6.607 7.659 -0.6196 0.0068 -0.0470 + 4289TIP3 H135426 4.081 6.668 7.726 -1.8828 0.9126 -0.2382 + 4289TIP3 H235427 4.041 6.660 7.580 -1.0239 -0.5884 -0.4118 + 4290TIP3 OH235428 2.005 5.540 8.868 -0.3811 -0.2917 0.2820 + 4290TIP3 H135429 2.012 5.512 8.776 -1.5004 0.1452 0.0404 + 4290TIP3 H235430 1.911 5.539 8.885 -0.5374 3.2046 0.2794 + 4291TIP3 OH235431 4.707 4.701 6.585 0.0261 0.2768 -0.1297 + 4291TIP3 H135432 4.628 4.650 6.566 1.0170 -1.3679 -0.0248 + 4291TIP3 H235433 4.681 4.761 6.655 -0.5828 -1.8270 1.5509 + 4292TIP3 OH235434 5.982 0.571 7.002 -0.1974 -0.2116 -0.1209 + 4292TIP3 H135435 6.032 0.651 6.986 -2.0384 0.7017 -1.8067 + 4292TIP3 H235436 5.892 0.601 7.012 -0.7610 -1.9809 0.5040 + 4293TIP3 OH235437 6.598 7.490 8.436 0.4642 1.2962 -0.7127 + 4293TIP3 H135438 6.550 7.501 8.517 0.1534 0.4702 -0.7730 + 4293TIP3 H235439 6.690 7.491 8.462 0.3537 -0.4770 -0.1200 + 4294TIP3 OH235440 5.351 4.767 2.840 -0.5491 0.3303 -0.1292 + 4294TIP3 H135441 5.300 4.722 2.908 1.9321 -0.8305 1.1124 + 4294TIP3 H235442 5.391 4.840 2.886 0.4256 0.0811 -0.5697 + 4295TIP3 OH235443 3.394 6.596 9.027 -0.2803 0.0951 0.4274 + 4295TIP3 H135444 3.413 6.525 8.966 -2.0497 0.5319 -0.7163 + 4295TIP3 H235445 3.299 6.608 9.021 -0.1728 1.7958 1.4466 + 4296TIP3 OH235446 5.461 1.268 7.886 -0.3972 0.2534 0.0784 + 4296TIP3 H135447 5.455 1.361 7.906 1.2284 0.4142 -0.0499 + 4296TIP3 H235448 5.421 1.259 7.799 0.0338 0.9403 -0.1910 + 4297TIP3 OH235449 6.783 2.588 9.579 0.3133 0.0693 -0.1510 + 4297TIP3 H135450 6.872 2.613 9.552 0.3522 -1.2382 -1.3745 + 4297TIP3 H235451 6.733 2.670 9.575 0.2525 0.0736 -4.7531 + 4298TIP3 OH235452 4.144 3.566 7.034 0.1539 0.6580 -0.4733 + 4298TIP3 H135453 4.186 3.643 7.071 -0.7249 0.2540 1.5041 + 4298TIP3 H235454 4.216 3.510 7.005 0.9017 1.0197 0.6494 + 4299TIP3 OH235455 3.467 5.154 6.565 -0.1315 0.5806 0.3248 + 4299TIP3 H135456 3.382 5.186 6.595 0.1676 1.1341 0.5917 + 4299TIP3 H235457 3.459 5.058 6.570 -1.5275 0.5009 -1.8273 + 4300TIP3 OH235458 4.172 0.905 2.416 0.5343 -0.5092 -0.2540 + 4300TIP3 H135459 4.168 0.901 2.511 1.7652 1.8570 -0.0225 + 4300TIP3 H235460 4.120 0.981 2.393 1.2504 -0.3217 -1.3551 + 4301TIP3 OH235461 4.198 1.345 2.058 0.6874 -0.0411 0.1058 + 4301TIP3 H135462 4.179 1.375 1.970 -1.1348 -1.6747 -0.1161 + 4301TIP3 H235463 4.293 1.358 2.068 0.7240 1.3200 -1.5950 + 4302TIP3 OH235464 3.629 2.884 9.169 0.0367 0.3240 -0.0920 + 4302TIP3 H135465 3.601 2.876 9.260 -0.7749 -1.5170 -0.4482 + 4302TIP3 H235466 3.563 2.835 9.120 0.7011 0.9163 -1.6228 + 4303TIP3 OH235467 2.011 7.448 0.603 0.1569 -0.5385 0.4020 + 4303TIP3 H135468 2.064 7.467 0.681 -0.2730 1.2343 0.2850 + 4303TIP3 H235469 2.066 7.475 0.529 0.5397 -2.1577 0.0538 + 4304TIP3 OH235470 3.843 5.473 2.708 -0.1919 0.2828 0.6765 + 4304TIP3 H135471 3.834 5.378 2.716 -1.2753 0.3826 0.7559 + 4304TIP3 H235472 3.759 5.507 2.736 -0.8164 1.1275 -1.9988 + 4305TIP3 OH235473 4.905 1.940 0.056 -1.2075 0.5816 -0.2530 + 4305TIP3 H135474 4.952 1.966 -0.023 -2.2723 2.8617 -0.2248 + 4305TIP3 H235475 4.813 1.943 0.032 -1.4894 -0.2987 0.6487 + 4306TIP3 OH235476 1.818 3.115 1.124 0.0184 0.4663 -0.2392 + 4306TIP3 H135477 1.733 3.157 1.110 1.5543 2.7500 -4.2565 + 4306TIP3 H235478 1.869 3.180 1.173 0.7895 1.1954 -1.9280 + 4307TIP3 OH235479 4.305 1.933 6.991 0.2868 -0.0660 -0.1026 + 4307TIP3 H135480 4.280 1.868 6.926 -0.0575 1.1115 -1.1764 + 4307TIP3 H235481 4.261 2.014 6.964 0.0738 0.4531 1.6252 + 4308TIP3 OH235482 3.233 0.468 7.732 -0.2343 0.4106 0.5278 + 4308TIP3 H135483 3.325 0.493 7.721 0.8766 -2.6130 1.9761 + 4308TIP3 H235484 3.184 0.545 7.703 2.7305 2.3479 0.2430 + 4309TIP3 OH235485 4.155 1.636 0.829 0.5293 -0.1414 0.1954 + 4309TIP3 H135486 4.096 1.594 0.891 -1.1769 0.8807 -0.6718 + 4309TIP3 H235487 4.166 1.572 0.759 -0.8213 0.2066 -0.3724 + 4310TIP3 OH235488 2.257 3.674 0.943 -0.1905 -0.2872 -0.1708 + 4310TIP3 H135489 2.232 3.766 0.945 -1.7763 -0.6510 -1.2865 + 4310TIP3 H235490 2.190 3.630 0.995 -0.8477 -1.0573 -1.5964 + 4311TIP3 OH235491 2.927 7.381 1.112 0.4040 0.1919 0.2712 + 4311TIP3 H135492 2.939 7.407 1.021 -0.1828 -2.6870 -0.7297 + 4311TIP3 H235493 3.015 7.355 1.141 0.6071 1.1960 0.5722 + 4312TIP3 OH235494 1.590 2.345 1.745 0.2592 0.2170 0.3172 + 4312TIP3 H135495 1.503 2.341 1.705 0.6952 -1.6629 -0.5140 + 4312TIP3 H235496 1.609 2.255 1.770 1.3976 0.8334 1.7819 + 4313TIP3 OH235497 2.431 3.500 2.579 0.0362 0.3119 0.0799 + 4313TIP3 H135498 2.495 3.532 2.516 -1.4987 -0.3945 -1.9746 + 4313TIP3 H235499 2.397 3.578 2.621 2.6749 0.6537 1.7423 + 4314TIP3 OH235500 5.706 4.040 1.272 0.0470 -0.7123 -0.2790 + 4314TIP3 H135501 5.683 3.953 1.240 -0.0434 -0.7548 -0.1017 + 4314TIP3 H235502 5.622 4.083 1.287 0.0870 -0.7094 -0.0561 + 4315TIP3 OH235503 4.320 0.234 2.391 -0.2678 0.0678 0.9592 + 4315TIP3 H135504 4.406 0.270 2.416 0.5747 -0.4982 -0.9276 + 4315TIP3 H235505 4.341 0.157 2.338 -1.7600 1.7827 -2.4458 + 4316TIP3 OH235506 5.691 1.556 7.593 0.0946 -0.3635 -0.5177 + 4316TIP3 H135507 5.756 1.618 7.560 -2.1960 0.8316 -3.3001 + 4316TIP3 H235508 5.617 1.611 7.619 -0.6967 -1.7708 0.2860 + 4317TIP3 OH235509 6.499 6.000 9.091 -0.2546 -0.0797 0.0804 + 4317TIP3 H135510 6.581 5.999 9.041 -0.6838 0.2194 -0.6419 + 4317TIP3 H235511 6.443 6.062 9.044 -0.8225 -0.1271 0.6865 + 4318TIP3 OH235512 4.935 1.720 2.049 -0.1577 0.2803 0.1744 + 4318TIP3 H135513 5.016 1.744 2.093 0.3793 -1.1248 0.0057 + 4318TIP3 H235514 4.955 1.728 1.955 -0.2984 0.1893 0.1360 + 4319TIP3 OH235515 5.641 1.680 0.846 0.0189 0.2505 -0.0471 + 4319TIP3 H135516 5.682 1.624 0.780 1.1340 1.9878 -0.8922 + 4319TIP3 H235517 5.714 1.717 0.896 -0.6154 1.6676 -0.1163 + 4320TIP3 OH235518 2.393 5.953 1.323 0.1888 -0.2359 -0.2708 + 4320TIP3 H135519 2.394 6.019 1.254 0.8121 -1.2105 -1.2283 + 4320TIP3 H235520 2.474 5.968 1.371 0.6520 -0.6871 -0.8880 + 4321TIP3 OH235521 2.983 3.015 0.525 -0.0804 -0.2100 -0.0618 + 4321TIP3 H135522 3.045 2.954 0.566 -0.5668 -0.1650 0.7646 + 4321TIP3 H235523 2.907 3.013 0.582 -0.8020 -0.1605 -1.0023 + 4322TIP3 OH235524 6.695 1.454 8.673 -0.2654 -0.0922 0.0269 + 4322TIP3 H135525 6.741 1.537 8.684 0.8620 -0.8154 1.0501 + 4322TIP3 H235526 6.605 1.472 8.702 -0.6380 1.2967 -1.8387 + 4323TIP3 OH235527 1.451 5.439 7.820 0.6857 0.1775 0.3339 + 4323TIP3 H135528 1.534 5.416 7.777 0.5889 -0.2513 0.3700 + 4323TIP3 H235529 1.448 5.534 7.817 1.2262 0.2013 0.4154 + 4324TIP3 OH235530 2.187 3.699 0.652 0.0551 0.2971 -0.0055 + 4324TIP3 H135531 2.102 3.692 0.696 -0.5063 -0.9452 -1.2112 + 4324TIP3 H235532 2.241 3.631 0.692 0.1840 0.4672 0.1126 + 4325TIP3 OH235533 6.957 5.543 7.648 0.2921 -0.2815 0.3195 + 4325TIP3 H135534 7.006 5.615 7.689 1.4742 -0.9336 0.1188 + 4325TIP3 H235535 6.941 5.573 7.559 0.3631 -0.0654 0.3793 + 4326TIP3 OH235536 6.786 7.033 7.806 -0.3209 0.5943 0.1261 + 4326TIP3 H135537 6.733 6.994 7.736 -2.1471 -0.4431 1.9925 + 4326TIP3 H235538 6.831 7.106 7.763 -0.2790 -0.8062 -2.4279 + 4327TIP3 OH235539 5.459 3.578 2.006 0.4862 -0.2939 0.5142 + 4327TIP3 H135540 5.419 3.509 1.953 -0.2329 0.5936 -0.1498 + 4327TIP3 H235541 5.385 3.629 2.038 1.0147 0.3976 0.6578 + 4328TIP3 OH235542 1.407 1.047 9.305 0.0583 -0.1174 0.4630 + 4328TIP3 H135543 1.372 1.105 9.237 0.2163 -2.5038 -1.8247 + 4328TIP3 H235544 1.334 1.031 9.364 -0.4022 1.1467 0.2599 + 4329TIP3 OH235545 0.351 3.142 1.265 -0.1604 -0.1406 -0.2940 + 4329TIP3 H135546 0.388 3.210 1.209 0.2901 0.5498 0.8128 + 4329TIP3 H235547 0.275 3.110 1.217 -1.3158 2.2288 -0.1760 + 4330TIP3 OH235548 1.432 6.394 0.043 -0.3429 0.0452 -0.2940 + 4330TIP3 H135549 1.409 6.303 0.057 1.6470 -0.5650 -0.7894 + 4330TIP3 H235550 1.477 6.421 0.123 0.5356 0.0858 -0.7934 + 4331TIP3 OH235551 4.243 4.900 0.314 -0.5213 0.3024 -0.4273 + 4331TIP3 H135552 4.243 4.904 0.218 3.0776 -0.3067 -0.5868 + 4331TIP3 H235553 4.217 4.810 0.334 -0.7026 0.2611 -0.8284 + 4332TIP3 OH235554 2.514 7.078 0.772 0.4627 -0.1270 -0.5935 + 4332TIP3 H135555 2.579 7.046 0.710 0.1751 -2.2168 0.1054 + 4332TIP3 H235556 2.486 7.163 0.736 2.5830 0.2171 -1.5910 + 4333TIP3 OH235557 6.184 4.450 8.607 0.3937 -0.2789 0.1585 + 4333TIP3 H135558 6.119 4.509 8.568 -0.1446 0.3221 1.8686 + 4333TIP3 H235559 6.137 4.406 8.677 1.2530 -1.5374 -0.0332 + 4334TIP3 OH235560 0.738 2.450 9.489 0.1054 -0.0559 -0.1357 + 4334TIP3 H135561 0.716 2.506 9.414 0.6727 -1.0710 -1.0957 + 4334TIP3 H235562 0.825 2.416 9.468 1.3657 1.5133 2.1544 + 4335TIP3 OH235563 6.325 1.542 0.799 0.0002 -0.4837 0.3608 + 4335TIP3 H135564 6.251 1.519 0.743 1.0376 -1.6251 -0.6049 + 4335TIP3 H235565 6.337 1.636 0.786 -0.8929 -0.4043 0.0518 + 4336TIP3 OH235566 1.293 5.780 6.817 -0.1809 0.8134 0.0750 + 4336TIP3 H135567 1.216 5.726 6.800 1.2621 -0.7931 -1.9274 + 4336TIP3 H235568 1.336 5.737 6.892 1.0268 -1.0468 -1.5839 + 4337TIP3 OH235569 2.290 1.509 1.037 0.1979 -0.1897 0.3559 + 4337TIP3 H135570 2.330 1.459 0.966 0.4184 0.2586 0.1640 + 4337TIP3 H235571 2.364 1.541 1.089 0.1515 1.3587 -0.4837 + 4338TIP3 OH235572 5.161 2.729 3.320 0.3621 -0.2109 0.5403 + 4338TIP3 H135573 5.248 2.765 3.304 0.0603 -0.3240 -1.6980 + 4338TIP3 H235574 5.151 2.660 3.254 -0.8905 -1.1830 1.6835 + 4339TIP3 OH235575 7.003 1.469 8.284 0.3986 0.2339 -0.2859 + 4339TIP3 H135576 7.041 1.473 8.372 1.9772 1.6783 -0.9819 + 4339TIP3 H235577 7.061 1.410 8.236 2.1510 2.7647 -1.4709 + 4340TIP3 OH235578 2.712 6.279 8.037 -0.7886 -0.6842 -0.1951 + 4340TIP3 H135579 2.711 6.223 7.960 0.4713 1.1604 -1.6319 + 4340TIP3 H235580 2.647 6.347 8.018 0.7418 0.7669 -0.4758 + 4341TIP3 OH235581 7.381 0.820 1.570 0.4904 -0.0522 -0.3964 + 4341TIP3 H135582 7.358 0.872 1.648 1.1366 -1.0353 0.4724 + 4341TIP3 H235583 7.371 0.881 1.497 -1.1614 0.6080 0.3352 + 4342TIP3 OH235584 4.079 3.958 8.326 -0.7047 0.1959 -0.0382 + 4342TIP3 H135585 4.040 4.038 8.362 -0.3970 -0.5929 2.2447 + 4342TIP3 H235586 4.152 3.939 8.385 -0.2641 -1.3221 -1.0256 + 4343TIP3 OH235587 0.931 0.131 9.336 0.1822 -0.1383 0.2390 + 4343TIP3 H135588 0.837 0.132 9.320 -0.0997 0.2753 1.8007 + 4343TIP3 H235589 0.968 0.185 9.266 -0.9652 1.4888 0.8451 + 4344TIP3 OH235590 0.746 4.997 7.608 0.0313 0.3899 0.3053 + 4344TIP3 H135591 0.735 5.003 7.703 -0.3413 -0.8080 0.3630 + 4344TIP3 H235592 0.837 4.971 7.596 -0.4090 -1.3907 0.4709 + 4345TIP3 OH235593 7.134 7.355 1.796 0.4468 -0.2874 0.6021 + 4345TIP3 H135594 7.057 7.408 1.817 0.1089 -0.8676 0.8555 + 4345TIP3 H235595 7.206 7.418 1.792 0.2711 0.0425 2.0781 + 4346TIP3 OH235596 2.990 7.477 6.395 0.7822 0.6449 0.3089 + 4346TIP3 H135597 2.929 7.407 6.371 -1.3292 1.6270 2.3902 + 4346TIP3 H235598 3.001 7.527 6.315 1.1948 -1.2111 -0.8520 + 4347TIP3 OH235599 3.526 1.171 6.469 0.1020 0.0856 0.0157 + 4347TIP3 H135600 3.617 1.186 6.495 -0.6969 0.5005 2.9447 + 4347TIP3 H235601 3.493 1.108 6.533 -1.5455 -0.4731 -1.3262 + 4348TIP3 OH235602 4.947 3.516 0.636 -0.5604 0.0130 -0.3969 + 4348TIP3 H135603 4.909 3.449 0.580 -0.6531 -1.5276 1.3963 + 4348TIP3 H235604 4.872 3.566 0.668 -0.5345 0.6838 -1.3738 + 4349TIP3 OH235605 4.853 2.354 9.489 -0.4352 0.6770 0.1560 + 4349TIP3 H135606 4.782 2.347 9.425 0.0080 0.8427 -0.3619 + 4349TIP3 H235607 4.821 2.419 9.553 -0.7323 0.7812 -0.0927 + 4350TIP3 OH235608 2.352 1.403 9.276 -0.3713 -0.4398 0.0464 + 4350TIP3 H135609 2.414 1.458 9.228 0.0457 -0.3439 0.6933 + 4350TIP3 H235610 2.389 1.394 9.363 -1.1349 -0.6078 0.3641 + 4351TIP3 OH235611 7.020 1.839 2.423 -0.4174 -0.0950 -0.4443 + 4351TIP3 H135612 7.102 1.838 2.472 0.6811 -3.2089 -2.0551 + 4351TIP3 H235613 6.952 1.848 2.490 1.1293 -0.5522 1.2695 + 4352TIP3 OH235614 6.368 6.005 3.683 0.0132 0.2940 0.2457 + 4352TIP3 H135615 6.388 6.086 3.637 -0.4637 0.7481 0.8184 + 4352TIP3 H235616 6.352 6.032 3.774 -1.5179 -0.2477 0.1653 + 4353TIP3 OH235617 4.055 5.472 9.079 0.0763 0.7055 0.2846 + 4353TIP3 H135618 4.136 5.511 9.048 -0.4151 -0.9089 -3.5354 + 4353TIP3 H235619 4.081 5.385 9.112 0.0211 0.5835 0.0054 + 4354TIP3 OH235620 0.106 0.487 8.172 -0.3210 0.5537 -0.1572 + 4354TIP3 H135621 0.143 0.518 8.254 -0.7451 0.4013 0.0951 + 4354TIP3 H235622 0.137 0.549 8.106 -1.0053 1.4144 0.3065 + 4355TIP3 OH235623 2.128 2.611 2.438 -0.2918 -0.3040 0.1415 + 4355TIP3 H135624 2.035 2.629 2.420 -0.2129 1.3765 1.1067 + 4355TIP3 H235625 2.131 2.595 2.533 0.3086 -1.1378 -0.0114 + 4356TIP3 OH235626 7.217 3.290 0.902 -0.3272 0.0903 0.5451 + 4356TIP3 H135627 7.312 3.283 0.903 -0.3925 -1.1794 1.4296 + 4356TIP3 H235628 7.187 3.211 0.947 -1.7385 1.3172 1.9036 + 4357TIP3 OH235629 2.302 4.446 2.829 -0.2096 0.0424 0.3452 + 4357TIP3 H135630 2.326 4.537 2.845 -1.9192 0.6283 -0.1493 + 4357TIP3 H235631 2.274 4.413 2.915 -1.3818 0.5856 0.1865 + 4358TIP3 OH235632 3.399 1.746 0.225 -0.7010 0.4879 0.3642 + 4358TIP3 H135633 3.364 1.728 0.313 0.3897 1.3477 0.9882 + 4358TIP3 H235634 3.427 1.660 0.193 -1.3990 0.1178 0.7204 + 4359TIP3 OH235635 2.681 0.098 2.111 -0.2350 -0.1837 -0.0746 + 4359TIP3 H135636 2.734 0.019 2.112 -0.0686 -0.0892 -1.1628 + 4359TIP3 H235637 2.704 0.143 2.192 0.9785 -0.3787 -0.2996 + 4360TIP3 OH235638 1.323 4.133 7.802 -0.0649 0.5083 -0.4198 + 4360TIP3 H135639 1.297 4.188 7.876 0.1535 0.4899 -0.3283 + 4360TIP3 H235640 1.257 4.150 7.735 0.6213 1.7204 -0.8020 + 4361TIP3 OH235641 1.482 0.491 1.246 -0.3652 -0.0445 -0.5057 + 4361TIP3 H135642 1.425 0.481 1.323 0.5287 0.5880 0.2595 + 4361TIP3 H235643 1.458 0.418 1.189 -1.3932 -0.2427 0.1411 + 4362TIP3 OH235644 1.213 2.652 7.995 -0.1054 -0.2505 -0.1401 + 4362TIP3 H135645 1.260 2.579 8.034 0.3109 0.3796 0.5736 + 4362TIP3 H235646 1.267 2.679 7.921 0.4594 0.1985 0.4219 + 4363TIP3 OH235647 1.019 5.856 9.126 -0.0740 -0.4000 -0.4422 + 4363TIP3 H135648 0.924 5.867 9.124 -0.0857 -0.4907 -2.0468 + 4363TIP3 H235649 1.032 5.761 9.120 0.0983 -0.3144 -1.7905 + 4364TIP3 OH235650 2.697 4.327 9.870 0.1982 0.6480 0.2930 + 4364TIP3 H135651 2.770 4.265 9.863 -1.7307 -1.7539 -0.1107 + 4364TIP3 H235652 2.675 4.348 9.779 -0.8020 -0.2389 0.3030 + 4365TIP3 OH235653 0.883 7.455 6.645 0.0308 0.5045 0.0098 + 4365TIP3 H135654 0.973 7.482 6.628 0.4255 0.0493 1.2692 + 4365TIP3 H235655 0.844 7.530 6.690 -0.7666 1.3809 -2.0005 + 4366TIP3 OH235656 0.529 5.523 1.100 -0.5299 0.2829 -0.3879 + 4366TIP3 H135657 0.488 5.570 1.028 0.7865 1.3903 -0.4658 + 4366TIP3 H235658 0.551 5.590 1.164 2.9395 0.1747 -1.2368 + 4367TIP3 OH235659 4.015 0.197 9.910 0.1476 -0.1892 -0.1503 + 4367TIP3 H135660 3.927 0.160 9.918 -0.0818 -0.2501 -2.2968 + 4367TIP3 H235661 4.017 0.268 9.974 -1.2433 -0.5867 0.3687 + 4368TIP3 OH235662 5.800 1.537 0.120 0.1981 -0.7428 0.3528 + 4368TIP3 H135663 5.728 1.481 0.092 0.5938 -0.8646 -0.4427 + 4368TIP3 H235664 5.805 1.606 0.054 -0.6818 0.6345 1.6351 + 4369TIP3 OH235665 3.126 0.733 2.450 0.2447 0.0605 -0.2121 + 4369TIP3 H135666 3.114 0.777 2.533 2.3579 1.1681 -0.4143 + 4369TIP3 H235667 3.131 0.640 2.472 2.6377 0.4505 1.2173 + 4370TIP3 OH235668 2.198 7.312 8.184 -0.7427 -0.1700 0.3528 + 4370TIP3 H135669 2.290 7.288 8.195 -0.7699 -2.0304 -2.5084 + 4370TIP3 H235670 2.201 7.401 8.150 0.2038 -0.9783 -1.8486 + 4371TIP3 OH235671 4.931 4.691 0.921 -0.0232 -0.5516 -0.0986 + 4371TIP3 H135672 4.953 4.773 0.965 -3.3077 0.8553 -0.8047 + 4371TIP3 H235673 5.008 4.635 0.934 3.0002 3.0540 -0.8155 + 4372TIP3 OH235674 5.700 5.106 1.618 -0.1901 -0.2261 -0.5262 + 4372TIP3 H135675 5.619 5.138 1.579 -0.4784 0.1730 0.3709 + 4372TIP3 H235676 5.764 5.175 1.601 0.0968 -0.7213 -1.5991 + 4373TIP3 OH235677 4.677 1.892 8.606 0.3549 0.3507 -0.0846 + 4373TIP3 H135678 4.761 1.905 8.562 -0.4140 0.3272 -1.6547 + 4373TIP3 H235679 4.644 1.981 8.622 0.2446 0.3639 -0.3742 + 4374TIP3 OH235680 2.115 6.328 7.463 -0.2917 0.0403 -0.0733 + 4374TIP3 H135681 2.206 6.354 7.480 -0.2519 0.8089 -1.2902 + 4374TIP3 H235682 2.116 6.295 7.373 -1.3660 0.8929 -0.4245 + 4375TIP3 OH235683 7.110 7.318 2.389 0.0741 0.1588 -0.1875 + 4375TIP3 H135684 7.098 7.364 2.306 -0.2451 0.0428 -0.2090 + 4375TIP3 H235685 7.148 7.383 2.448 0.5666 0.1643 -0.5006 + 4376TIP3 OH235686 3.819 6.024 9.409 -0.5521 -0.2220 -0.4455 + 4376TIP3 H135687 3.764 5.987 9.478 -0.3501 0.4782 0.1023 + 4376TIP3 H235688 3.758 6.044 9.338 -0.8335 -0.4923 -0.2852 + 4377TIP3 OH235689 3.352 6.802 0.484 -0.2978 0.0305 0.0451 + 4377TIP3 H135690 3.345 6.710 0.461 1.0437 -0.0154 -0.3188 + 4377TIP3 H235691 3.334 6.806 0.578 -2.0770 -0.3314 -0.2577 + 4378TIP3 OH235692 7.236 1.333 8.892 0.4753 -0.0885 -0.5208 + 4378TIP3 H135693 7.194 1.412 8.861 -0.8395 -1.0478 -1.2887 + 4378TIP3 H235694 7.329 1.355 8.897 0.1011 1.5897 -0.3505 + 4379TIP3 OH235695 1.132 5.548 8.732 0.1279 0.0538 0.9851 + 4379TIP3 H135696 1.155 5.600 8.655 -0.2932 0.5693 1.1997 + 4379TIP3 H235697 1.106 5.613 8.798 3.1061 -0.1619 2.5169 + 4380TIP3 OH235698 2.754 1.048 9.323 -0.2318 -0.3955 0.3683 + 4380TIP3 H135699 2.694 0.990 9.368 0.0684 -0.6176 0.4827 + 4380TIP3 H235700 2.740 1.030 9.230 -0.8156 0.0298 0.3694 + 4381TIP3 OH235701 4.293 5.297 2.257 -0.0856 -0.1355 -0.5351 + 4381TIP3 H135702 4.324 5.345 2.334 -1.2450 -1.7385 1.0164 + 4381TIP3 H235703 4.371 5.285 2.203 0.6962 1.3090 0.2129 + 4382TIP3 OH235704 7.255 2.285 10.082 -0.2061 -0.0721 -0.1945 + 4382TIP3 H135705 7.275 2.310 10.172 -1.7127 0.1250 0.1186 + 4382TIP3 H235706 7.308 2.207 10.067 -1.2407 -1.1842 1.5252 + 4383TIP3 OH235707 1.348 0.683 8.219 -0.2327 -0.6860 -0.0987 + 4383TIP3 H135708 1.317 0.607 8.169 2.3547 -1.9984 0.1001 + 4383TIP3 H235709 1.444 0.681 8.208 -0.0417 2.3555 0.2392 + 4384TIP3 OH235710 4.537 1.003 1.858 0.2182 -0.2084 0.3457 + 4384TIP3 H135711 4.454 1.012 1.904 -1.2667 -3.5253 -1.3268 + 4384TIP3 H235712 4.513 1.005 1.765 2.0320 -1.1321 -0.1809 + 4385TIP3 OH235713 2.835 1.941 2.407 0.3682 -0.3859 0.0942 + 4385TIP3 H135714 2.913 1.969 2.359 0.6537 -2.2207 -0.5941 + 4385TIP3 H235715 2.868 1.916 2.493 0.4910 -0.7954 -0.0688 + 4386TIP3 OH235716 1.216 6.742 9.091 0.2106 0.0393 -0.4302 + 4386TIP3 H135717 1.162 6.698 9.026 -0.0056 0.7351 -0.7283 + 4386TIP3 H235718 1.249 6.821 9.047 0.5628 0.2015 0.1003 + 4387TIP3 OH235719 7.517 4.354 3.027 0.1249 -0.1952 -0.2471 + 4387TIP3 H135720 7.526 4.392 2.939 -1.4266 -2.1641 -1.3332 + 4387TIP3 H235721 7.554 4.421 3.085 0.8333 1.3582 -2.3328 + 4388TIP3 OH235722 7.440 5.732 10.011 -0.0097 0.2099 0.8770 + 4388TIP3 H135723 7.451 5.825 10.032 1.5679 -0.0816 1.4353 + 4388TIP3 H235724 7.449 5.727 9.916 -0.0713 0.6264 0.8488 + 4389TIP3 OH235725 5.621 3.339 8.476 0.6106 0.2451 -0.4431 + 4389TIP3 H135726 5.543 3.394 8.468 0.5759 0.0562 -1.5675 + 4389TIP3 H235727 5.614 3.277 8.403 1.7502 0.1579 -0.4932 + 4390TIP3 OH235728 3.611 4.476 3.346 -0.1629 -0.4053 -0.4560 + 4390TIP3 H135729 3.524 4.447 3.317 -0.2702 0.0480 -0.5956 + 4390TIP3 H235730 3.671 4.411 3.309 -0.2816 0.2173 -1.8003 + 4391TIP3 OH235731 0.201 4.297 2.084 -0.3032 -0.0597 -0.5320 + 4391TIP3 H135732 0.149 4.216 2.090 1.4218 -1.2770 -1.2074 + 4391TIP3 H235733 0.186 4.329 1.996 1.2010 -1.2655 -1.2798 + 4392TIP3 OH235734 2.879 1.478 7.924 0.2425 0.3491 0.3229 + 4392TIP3 H135735 2.801 1.529 7.946 0.2308 -0.1968 1.6511 + 4392TIP3 H235736 2.851 1.423 7.850 -0.8906 -0.3541 1.2201 + 4393TIP3 OH235737 2.353 4.183 7.036 -0.0427 -0.0807 -0.0667 + 4393TIP3 H135738 2.300 4.252 7.076 0.9191 0.6548 -0.0392 + 4393TIP3 H235739 2.414 4.157 7.105 0.6757 0.1918 -0.5916 + 4394TIP3 OH235740 2.571 2.536 7.163 -0.1986 -0.1405 0.7220 + 4394TIP3 H135741 2.652 2.488 7.177 -0.4268 -0.9300 -0.5023 + 4394TIP3 H235742 2.503 2.480 7.199 -0.5528 -1.1777 -1.4191 + 4395TIP3 OH235743 5.701 1.582 9.794 0.1733 -0.3048 0.0823 + 4395TIP3 H135744 5.781 1.549 9.835 1.0609 -1.4033 -2.3307 + 4395TIP3 H235745 5.726 1.666 9.756 0.3679 -0.8651 -1.0809 + 4396TIP3 OH235746 5.922 2.437 0.779 0.6633 0.7018 0.1218 + 4396TIP3 H135747 5.940 2.343 0.786 -0.2073 0.5891 1.1987 + 4396TIP3 H235748 5.915 2.453 0.685 -0.0771 -0.5048 -0.0486 + 4397TIP3 OH235749 1.791 2.848 7.781 0.0523 0.2368 -0.5183 + 4397TIP3 H135750 1.825 2.872 7.867 2.1453 -0.8765 -0.9713 + 4397TIP3 H235751 1.797 2.752 7.778 0.5181 0.2821 -2.0747 + 4398TIP3 OH235752 5.082 6.462 8.362 0.2306 -0.5222 -0.2595 + 4398TIP3 H135753 5.121 6.518 8.294 -0.6165 1.2687 0.6519 + 4398TIP3 H235754 5.015 6.411 8.316 -1.7127 2.0829 -0.5424 + 4399TIP3 OH235755 5.315 4.947 0.509 0.1650 -0.0972 -0.1658 + 4399TIP3 H135756 5.245 4.883 0.516 1.3752 -1.4675 -0.0590 + 4399TIP3 H235757 5.330 4.958 0.415 0.3485 -0.4334 -0.1773 + 4400TIP3 OH235758 2.240 3.143 0.813 0.6928 -0.0665 -0.3714 + 4400TIP3 H135759 2.185 3.203 0.862 1.7699 1.6893 -1.2182 + 4400TIP3 H235760 2.180 3.104 0.748 0.2524 1.1533 -0.7226 + 4401TIP3 OH235761 6.122 7.014 7.921 -0.1502 0.1533 -0.1261 + 4401TIP3 H135762 6.060 6.942 7.915 -1.2439 1.1890 -2.7474 + 4401TIP3 H235763 6.183 6.998 7.848 0.7383 0.8545 0.4512 + 4402TIP3 OH235764 3.377 4.078 1.881 0.3588 -0.7786 0.7346 + 4402TIP3 H135765 3.465 4.098 1.850 -0.4537 -0.5314 -1.6136 + 4402TIP3 H235766 3.378 4.102 1.973 1.1287 4.9543 -0.4003 + 4403TIP3 OH235767 2.989 5.712 1.452 0.0768 -0.1301 -0.1265 + 4403TIP3 H135768 2.924 5.731 1.384 0.3507 -1.9092 -0.9574 + 4403TIP3 H235769 2.947 5.739 1.534 -0.1906 2.2557 -0.9669 + 4404TIP3 OH235770 6.813 5.105 2.442 -0.1508 0.1666 0.2565 + 4404TIP3 H135771 6.764 5.056 2.508 0.9804 -2.0142 -0.4249 + 4404TIP3 H235772 6.902 5.109 2.477 0.1149 0.3326 -0.4200 + 4405TIP3 OH235773 4.535 2.425 0.261 0.3758 -0.5012 0.1406 + 4405TIP3 H135774 4.441 2.438 0.261 0.5787 1.2146 0.9702 + 4405TIP3 H235775 4.565 2.461 0.178 0.6464 2.3289 1.3649 + 4406TIP3 OH235776 2.966 2.300 7.990 0.0434 -0.4252 0.0717 + 4406TIP3 H135777 2.993 2.222 8.040 0.7417 0.0950 0.5202 + 4406TIP3 H235778 2.914 2.265 7.918 -0.4574 -1.2471 0.8033 + 4407TIP3 OH235779 3.638 3.476 8.784 0.3086 0.1497 0.4692 + 4407TIP3 H135780 3.686 3.512 8.859 2.4587 0.2223 -0.8784 + 4407TIP3 H235781 3.657 3.382 8.787 0.2186 0.1225 0.1347 + 4408TIP3 OH235782 2.867 4.474 3.085 -0.0550 -1.1738 -0.0726 + 4408TIP3 H135783 2.867 4.520 3.169 -1.4965 0.1323 -0.7272 + 4408TIP3 H235784 2.916 4.393 3.101 0.2076 -0.6756 1.8499 + 4409TIP3 OH235785 4.596 0.863 2.160 0.4111 -0.7837 -0.0620 + 4409TIP3 H135786 4.510 0.864 2.118 0.0665 -0.1974 0.6394 + 4409TIP3 H235787 4.619 0.770 2.166 -0.2346 -0.9475 -0.1249 + 4410TIP3 OH235788 1.401 3.295 1.363 -0.1420 0.1127 -0.5074 + 4410TIP3 H135789 1.495 3.308 1.368 -0.2485 0.6061 1.2264 + 4410TIP3 H235790 1.374 3.286 1.455 -1.8434 0.5511 -0.9322 + 4411TIP3 OH235791 0.898 4.031 10.093 -0.4715 0.0847 -0.7045 + 4411TIP3 H135792 0.812 4.046 10.052 -0.2450 0.9408 -0.9056 + 4411TIP3 H235793 0.895 3.941 10.124 -2.0788 0.5963 0.8106 + 4412TIP3 OH235794 0.394 2.569 9.160 0.5892 -0.5764 0.5027 + 4412TIP3 H135795 0.348 2.526 9.088 0.8471 -0.3259 0.1880 + 4412TIP3 H235796 0.351 2.655 9.167 0.9034 -0.4025 0.3103 + 4413TIP3 OH235797 3.422 6.556 7.960 0.3145 -0.0022 0.0760 + 4413TIP3 H135798 3.369 6.477 7.975 1.6787 -1.0748 -0.5676 + 4413TIP3 H235799 3.443 6.553 7.867 2.6356 -0.3809 0.5435 + 4414TIP3 OH235800 7.543 1.280 7.060 -0.3986 -0.1582 -0.2922 + 4414TIP3 H135801 7.520 1.351 7.000 -1.9807 0.0895 0.5725 + 4414TIP3 H235802 7.501 1.203 7.024 1.0805 -0.6468 -1.0704 + 4415TIP3 OH235803 7.534 3.870 7.856 0.0358 -0.5550 -0.0363 + 4415TIP3 H135804 7.501 3.792 7.812 -0.9177 -0.4732 0.5107 + 4415TIP3 H235805 7.629 3.867 7.842 -0.3060 0.2985 -3.4588 + 4416TIP3 OH235806 0.644 7.538 1.880 -0.5995 -0.4011 0.1090 + 4416TIP3 H135807 0.559 7.579 1.896 0.7590 2.3882 0.8472 + 4416TIP3 H235808 0.699 7.568 1.954 1.3156 -1.1390 -0.9467 + 4417TIP3 OH235809 2.377 5.565 6.352 0.2561 -0.5118 0.2556 + 4417TIP3 H135810 2.410 5.483 6.387 -0.5393 -0.9596 -0.0185 + 4417TIP3 H235811 2.282 5.558 6.361 0.1278 -0.0208 -0.6355 + 4418TIP3 OH235812 4.677 2.827 7.336 -0.2913 0.3495 0.8713 + 4418TIP3 H135813 4.704 2.893 7.272 1.2463 -1.7353 -0.7847 + 4418TIP3 H235814 4.758 2.803 7.380 0.1731 -3.4918 -1.6713 + 4419TIP3 OH235815 6.867 5.361 8.431 -0.2697 0.0567 0.2257 + 4419TIP3 H135816 6.928 5.293 8.405 -0.7394 -1.2446 2.2898 + 4419TIP3 H235817 6.800 5.361 8.363 0.7444 -0.1799 -0.7978 + 4420TIP3 OH235818 5.651 1.434 8.698 -0.6406 -0.5437 -0.5505 + 4420TIP3 H135819 5.719 1.486 8.740 -0.5655 1.7179 -3.1402 + 4420TIP3 H235820 5.582 1.428 8.764 -0.2547 2.1662 0.2478 + 4421TIP3 OH235821 0.700 1.112 8.515 0.1447 0.0743 -0.0423 + 4421TIP3 H135822 0.742 1.193 8.545 -1.4084 0.3890 1.4285 + 4421TIP3 H235823 0.715 1.050 8.586 -1.8454 0.2091 0.5510 + 4422TIP3 OH235824 7.455 6.698 1.099 -0.2913 0.5548 -0.5251 + 4422TIP3 H135825 7.366 6.691 1.133 -0.4976 0.2248 -1.1398 + 4422TIP3 H235826 7.465 6.624 1.040 0.4413 0.5094 -0.3590 + 4423TIP3 OH235827 4.538 5.283 2.794 -0.3262 0.2295 -0.2093 + 4423TIP3 H135828 4.496 5.251 2.874 -2.3383 0.7508 -0.9754 + 4423TIP3 H235829 4.574 5.368 2.817 -1.0162 0.4393 0.1180 + 4424TIP3 OH235830 6.095 2.618 1.811 -0.2422 -0.2405 0.4742 + 4424TIP3 H135831 6.115 2.712 1.814 -0.3922 -0.1021 -1.3987 + 4424TIP3 H235832 6.173 2.576 1.848 0.6940 0.5629 -0.4983 + 4425TIP3 OH235833 4.352 3.964 1.625 -0.0662 0.3541 0.3264 + 4425TIP3 H135834 4.384 3.874 1.634 1.2980 0.9657 2.4336 + 4425TIP3 H235835 4.270 3.966 1.674 -0.8908 -0.0659 -0.9962 + 4426TIP3 OH235836 6.573 0.389 8.394 0.5498 0.2327 -0.0848 + 4426TIP3 H135837 6.534 0.460 8.343 2.4942 1.3179 -0.1697 + 4426TIP3 H235838 6.600 0.324 8.329 0.1365 0.1255 -0.1490 + 4427TIP3 OH235839 1.324 3.989 1.028 0.5179 -0.1043 -0.2485 + 4427TIP3 H135840 1.298 4.077 1.057 -1.0359 -0.0956 -1.5102 + 4427TIP3 H235841 1.340 3.941 1.108 -0.9943 0.6659 0.5554 + 4428TIP3 OH235842 2.672 3.971 6.528 -0.4466 0.3178 -0.2138 + 4428TIP3 H135843 2.726 3.937 6.457 0.2226 1.7134 -0.4118 + 4428TIP3 H235844 2.692 3.914 6.602 1.2404 0.7336 -0.3046 + 4429TIP3 OH235845 7.313 1.973 7.833 0.1134 -0.8707 -0.4381 + 4429TIP3 H135846 7.323 1.941 7.743 3.0864 -0.6563 -0.2867 + 4429TIP3 H235847 7.361 2.056 7.834 -0.2140 -0.6749 1.2385 + 4430TIP3 OH235848 6.552 6.218 8.915 -0.3530 0.4379 -0.0272 + 4430TIP3 H135849 6.530 6.153 8.848 2.0762 0.3176 -0.7881 + 4430TIP3 H235850 6.514 6.300 8.882 -0.5188 0.0758 -0.7559 + 4431TIP3 OH235851 5.537 3.330 0.276 -0.1211 0.0771 -0.5051 + 4431TIP3 H135852 5.611 3.300 0.221 1.1918 0.9295 0.7261 + 4431TIP3 H235853 5.569 3.410 0.318 -2.1563 1.0600 -0.7202 + 4432TIP3 OH235854 5.728 0.913 9.102 0.3467 0.0589 -0.0149 + 4432TIP3 H135855 5.693 0.870 9.023 0.6896 0.2195 -0.2583 + 4432TIP3 H235856 5.672 0.990 9.114 -0.8125 -0.8954 0.9169 + 4433TIP3 OH235857 2.458 3.987 0.220 0.3263 -0.0996 0.6876 + 4433TIP3 H135858 2.417 3.980 0.134 1.2067 -0.0857 0.2532 + 4433TIP3 H235859 2.399 4.043 0.270 0.3574 0.8007 -0.2550 + 4434TIP3 OH235860 7.210 0.997 8.217 -0.1757 0.3531 0.3638 + 4434TIP3 H135861 7.184 1.034 8.132 -0.5714 -0.9541 -0.1054 + 4434TIP3 H235862 7.300 0.967 8.203 -0.5429 -0.6607 0.1302 + 4435TIP3 OH235863 4.476 0.407 2.048 -0.0056 0.0687 -0.4835 + 4435TIP3 H135864 4.513 0.319 2.059 -1.5122 -0.1965 4.5139 + 4435TIP3 H235865 4.391 0.392 2.006 -0.6204 -1.0301 1.0780 + 4436TIP3 OH235866 5.571 5.174 0.254 0.5149 -0.5060 0.1985 + 4436TIP3 H135867 5.530 5.118 0.188 0.7901 0.2400 -0.6206 + 4436TIP3 H235868 5.599 5.252 0.206 -0.4480 0.6452 1.4361 + 4437TIP3 OH235869 5.858 5.167 9.386 0.0537 -0.2289 -0.1613 + 4437TIP3 H135870 5.883 5.157 9.478 1.7042 0.7216 -0.4678 + 4437TIP3 H235871 5.770 5.130 9.381 0.2563 -1.0593 1.6225 + 4438TIP3 OH235872 1.162 3.883 9.877 -0.2337 0.3542 -0.3804 + 4438TIP3 H135873 1.170 3.923 9.790 0.6718 0.1233 -0.4069 + 4438TIP3 H235874 1.191 3.951 9.937 -0.8429 0.5069 -0.2535 + 4439TIP3 OH235875 3.671 4.950 8.402 0.1145 0.0466 0.1846 + 4439TIP3 H135876 3.667 4.988 8.489 -0.3694 0.2153 0.0911 + 4439TIP3 H235877 3.637 5.019 8.344 -2.4609 -1.0962 0.2061 + 4440TIP3 OH235878 6.946 4.247 0.952 -0.0718 0.3751 0.0225 + 4440TIP3 H135879 6.902 4.163 0.943 1.9625 -0.8020 0.4973 + 4440TIP3 H235880 7.037 4.225 0.973 0.5104 2.6934 0.2399 + 4441TIP3 OH235881 6.864 6.791 10.046 0.2653 -0.2659 -0.1304 + 4441TIP3 H135882 6.808 6.868 10.058 0.6520 0.2131 -1.2539 + 4441TIP3 H235883 6.938 6.807 10.104 -0.5442 -0.7044 1.0513 + 4442TIP3 OH235884 4.861 3.052 9.094 -0.2466 0.2986 -0.3695 + 4442TIP3 H135885 4.815 3.107 9.030 0.6106 -0.1375 -1.3910 + 4442TIP3 H235886 4.953 3.056 9.068 0.1168 0.0403 0.8012 + 4443TIP3 OH235887 2.837 3.802 9.994 0.3194 -0.3196 -0.0007 + 4443TIP3 H135888 2.870 3.713 10.005 -0.6097 -0.6245 0.4048 + 4443TIP3 H235889 2.775 3.814 10.066 0.5235 0.7020 0.0173 + 4444TIP3 OH235890 1.589 2.002 1.568 -0.6582 0.8028 -0.5729 + 4444TIP3 H135891 1.504 2.042 1.551 -0.7524 0.5321 -0.7329 + 4444TIP3 H235892 1.650 2.076 1.565 -0.7091 0.8122 -1.7743 + 4445TIP3 OH235893 7.360 7.270 0.827 0.3170 0.8035 0.0999 + 4445TIP3 H135894 7.405 7.338 0.778 -0.2248 0.9790 -0.1578 + 4445TIP3 H235895 7.398 7.273 0.914 1.5392 0.2625 -0.3904 + 4446TIP3 OH235896 2.910 5.167 9.357 0.1880 -0.2864 0.2843 + 4446TIP3 H135897 2.898 5.073 9.339 3.1049 -0.7080 0.0207 + 4446TIP3 H235898 2.852 5.184 9.431 -2.0751 -1.7142 -1.0343 + 4447TIP3 OH235899 6.953 2.561 1.185 -0.3853 -0.4414 -0.3676 + 4447TIP3 H135900 6.921 2.477 1.218 -0.7240 0.3403 1.3665 + 4447TIP3 H235901 7.042 2.542 1.155 -0.6609 -1.5328 -0.5421 + 4448TIP3 OH235902 0.663 3.025 6.971 0.1009 -0.3556 -0.2444 + 4448TIP3 H135903 0.650 3.113 6.936 -0.2893 -0.5059 -0.4863 + 4448TIP3 H235904 0.695 2.974 6.896 -3.9780 -1.5379 -1.4582 + 4449TIP3 OH235905 1.705 5.355 8.613 0.3278 0.2504 -0.5850 + 4449TIP3 H135906 1.762 5.389 8.544 0.2600 -0.1765 -0.8503 + 4449TIP3 H235907 1.680 5.433 8.663 -0.6241 0.7397 -1.7767 + 4450TIP3 OH235908 5.089 2.771 9.269 -0.2087 0.3484 0.1415 + 4450TIP3 H135909 5.019 2.830 9.295 0.7248 1.0155 1.2329 + 4450TIP3 H235910 5.165 2.828 9.257 -0.2431 -0.0757 -2.8868 + 4451TIP3 OH235911 2.245 1.231 2.277 -0.0306 -0.1947 0.6401 + 4451TIP3 H135912 2.171 1.202 2.224 0.0538 -2.2409 1.5583 + 4451TIP3 H235913 2.209 1.243 2.364 0.1872 1.5052 0.5341 + 4452TIP3 OH235914 3.190 2.855 2.306 0.6612 0.0201 0.6294 + 4452TIP3 H135915 3.146 2.852 2.392 -0.9986 -0.3463 -0.1888 + 4452TIP3 H235916 3.276 2.816 2.323 -0.3609 -1.9528 1.7526 + 4453TIP3 OH235917 4.675 6.065 0.583 0.5172 0.5023 -0.0368 + 4453TIP3 H135918 4.731 6.075 0.660 1.0746 -1.0471 -0.1986 + 4453TIP3 H235919 4.620 5.989 0.603 1.2615 -0.4766 -1.4645 + 4454TIP3 OH235920 3.913 2.923 7.428 -0.1535 -0.0462 0.2457 + 4454TIP3 H135921 3.956 2.973 7.359 -0.8622 0.5111 0.2056 + 4454TIP3 H235922 3.982 2.865 7.461 0.1623 -0.4106 -0.9983 + 4455TIP3 OH235923 0.623 4.061 9.466 -0.2774 -0.0394 0.6256 + 4455TIP3 H135924 0.683 4.046 9.538 0.3454 -1.9505 -0.2196 + 4455TIP3 H235925 0.540 4.082 9.508 0.4831 0.6314 1.8447 + 4456TIP3 OH235926 7.287 3.080 2.763 1.0226 0.1584 -0.3178 + 4456TIP3 H135927 7.221 3.147 2.742 -0.4855 -0.0965 2.9376 + 4456TIP3 H235928 7.353 3.127 2.815 0.5038 -0.5952 1.0752 + 4457TIP3 OH235929 2.224 0.681 9.522 -0.0069 -0.0273 0.7360 + 4457TIP3 H135930 2.189 0.592 9.517 0.9024 -0.3563 -0.1858 + 4457TIP3 H235931 2.172 0.732 9.460 -0.7850 0.1860 1.5502 + 4458TIP3 OH235932 0.419 4.108 7.839 0.4656 -0.9012 0.7359 + 4458TIP3 H135933 0.380 4.163 7.907 0.3669 0.2159 -0.1921 + 4458TIP3 H235934 0.497 4.156 7.811 0.3810 -1.2233 -0.0962 + 4459TIP3 OH235935 7.063 2.163 8.360 0.2654 0.0295 0.5044 + 4459TIP3 H135936 7.130 2.134 8.298 0.3032 -0.3532 0.7177 + 4459TIP3 H235937 7.014 2.230 8.313 -0.3712 -0.9809 -0.3469 + 4460TIP3 OH235938 0.417 0.973 1.519 -0.3849 0.1380 -0.3321 + 4460TIP3 H135939 0.343 0.951 1.462 0.4422 -2.2135 -0.6253 + 4460TIP3 H235940 0.392 0.939 1.605 -0.4160 1.0556 0.0328 + 4461TIP3 OH235941 0.841 6.565 3.053 0.2221 -0.5131 0.3914 + 4461TIP3 H135942 0.765 6.521 3.016 0.2577 -0.4737 0.2737 + 4461TIP3 H235943 0.815 6.657 3.061 0.6993 -0.2585 -0.8230 + 4462TIP3 OH235944 4.794 0.829 9.794 -0.4701 -0.2931 -0.3656 + 4462TIP3 H135945 4.767 0.797 9.881 0.8670 -1.1255 -0.2280 + 4462TIP3 H235946 4.740 0.907 9.780 0.4737 0.8810 1.9702 + 4463TIP3 OH235947 4.542 1.416 3.143 0.5755 0.1421 0.9908 + 4463TIP3 H135948 4.553 1.360 3.066 1.2744 -1.2879 2.0835 + 4463TIP3 H235949 4.582 1.499 3.118 0.2517 -0.0829 -0.3884 + 4464TIP3 OH235950 6.156 6.827 0.673 0.2940 0.5850 -0.0453 + 4464TIP3 H135951 6.189 6.833 0.583 0.8768 1.3630 0.2178 + 4464TIP3 H235952 6.066 6.795 0.662 0.2672 0.9142 -0.9192 + 4465TIP3 OH235953 7.292 5.788 1.665 -0.4941 0.0060 -0.0663 + 4465TIP3 H135954 7.246 5.749 1.740 -2.0616 0.4836 -0.7284 + 4465TIP3 H235955 7.297 5.881 1.687 1.4294 -0.2229 0.6075 + 4466TIP3 OH235956 3.367 2.238 7.857 0.4339 0.0591 -0.3900 + 4466TIP3 H135957 3.286 2.256 7.809 0.1875 0.1438 0.0524 + 4466TIP3 H235958 3.390 2.321 7.898 0.3849 -0.1227 0.0193 + 4467TIP3 OH235959 4.666 1.388 0.821 0.4048 0.5354 -0.5373 + 4467TIP3 H135960 4.618 1.468 0.798 -0.9717 -0.3304 -0.8364 + 4467TIP3 H235961 4.612 1.347 0.889 0.4842 -0.6717 -1.1683 + 4468TIP3 OH235962 1.039 1.765 8.452 0.1202 -0.1734 -0.2526 + 4468TIP3 H135963 1.104 1.752 8.384 0.1965 1.8057 -0.6133 + 4468TIP3 H235964 0.956 1.738 8.413 0.4038 -0.6603 -0.5222 + 4469TIP3 OH235965 7.157 6.886 3.018 -0.1943 0.5247 -0.2355 + 4469TIP3 H135966 7.131 6.798 2.992 2.1623 -0.3923 0.3239 + 4469TIP3 H235967 7.095 6.909 3.088 -0.9303 -0.5921 -0.4922 + 4470TIP3 OH235968 5.604 2.728 2.708 0.1950 0.2183 0.1633 + 4470TIP3 H135969 5.631 2.705 2.619 -2.3188 -0.9574 -0.3736 + 4470TIP3 H235970 5.531 2.789 2.696 -0.3375 -0.1500 1.3994 + 4471TIP3 OH235971 2.365 2.243 9.755 -0.4509 -0.5089 0.2202 + 4471TIP3 H135972 2.368 2.284 9.668 -0.2069 -0.4388 0.2627 + 4471TIP3 H235973 2.294 2.178 9.748 0.5691 -1.5937 -0.5195 + 4472TIP3 OH235974 6.178 3.964 8.224 -0.3481 0.3090 0.2205 + 4472TIP3 H135975 6.124 4.035 8.258 -1.7917 0.0492 -1.3437 + 4472TIP3 H235976 6.118 3.889 8.221 0.4480 -0.3179 -0.4229 + 4473TIP3 OH235977 5.808 1.261 7.649 -0.4249 -0.0704 -0.4207 + 4473TIP3 H135978 5.892 1.293 7.615 -1.1953 1.7643 -0.6970 + 4473TIP3 H235979 5.747 1.333 7.633 -2.1924 -1.5715 -0.7272 + 4474TIP3 OH235980 5.014 6.419 0.734 0.4291 -0.2747 -0.1334 + 4474TIP3 H135981 5.074 6.348 0.712 1.2448 0.6603 -1.0338 + 4474TIP3 H235982 4.953 6.422 0.660 -0.6906 -1.1484 0.7260 + 4475TIP3 OH235983 4.758 0.109 2.213 -0.5253 0.1866 -0.3431 + 4475TIP3 H135984 4.721 0.121 2.125 0.6556 2.5065 -0.5875 + 4475TIP3 H235985 4.687 0.133 2.272 -1.6109 -2.2185 -0.5776 + 4476TIP3 OH235986 2.255 3.259 9.721 -0.8209 0.6241 -0.6420 + 4476TIP3 H135987 2.238 3.344 9.762 -0.6332 0.3541 0.0074 + 4476TIP3 H235988 2.312 3.279 9.647 1.6189 0.7982 1.1417 + 4477TIP3 OH235989 3.587 1.036 7.863 0.1434 -0.1727 0.8662 + 4477TIP3 H135990 3.559 1.068 7.777 -0.2808 0.0221 1.0758 + 4477TIP3 H235991 3.631 1.110 7.903 4.0932 -1.3739 -0.7830 + 4478TIP3 OH235992 2.184 3.428 7.438 0.1617 0.5603 -0.0457 + 4478TIP3 H135993 2.093 3.457 7.443 0.2722 0.8329 0.4106 + 4478TIP3 H235994 2.178 3.332 7.433 -0.1199 0.5324 0.8029 + 4479TIP3 OH235995 5.392 6.549 8.481 0.8392 -0.1240 -0.1959 + 4479TIP3 H135996 5.305 6.509 8.487 1.0664 -1.8306 -4.6029 + 4479TIP3 H235997 5.452 6.479 8.505 1.1276 0.6286 1.4284 + 4480TIP3 OH235998 2.934 5.620 0.725 -0.3149 0.2625 -0.7459 + 4480TIP3 H135999 2.861 5.576 0.768 -0.9993 2.4515 0.4639 + 4480TIP3 H236000 3.001 5.627 0.792 0.7881 -1.0957 -1.6524 + 4481TIP3 OH236001 2.873 2.044 8.166 -0.4598 -0.1480 -0.3216 + 4481TIP3 H136002 2.857 1.986 8.241 0.7536 1.7709 1.5310 + 4481TIP3 H236003 2.839 1.995 8.091 -3.6308 -1.3539 1.6646 + 4482TIP3 OH236004 2.926 6.299 2.407 -0.4567 0.2606 -0.1702 + 4482TIP3 H136005 2.840 6.270 2.439 0.6198 -0.7621 1.9948 + 4482TIP3 H236006 2.989 6.258 2.467 1.5829 0.6670 -1.9258 + 4483TIP3 OH236007 5.346 1.267 0.034 0.1873 0.5074 -0.2618 + 4483TIP3 H136008 5.421 1.326 0.037 -0.7341 1.6915 0.7177 + 4483TIP3 H236009 5.323 1.262 -0.059 1.0427 0.6664 -0.4961 + 4484TIP3 OH236010 0.922 3.955 7.133 -0.0528 0.5752 -0.4363 + 4484TIP3 H136011 0.851 3.932 7.073 0.7044 -1.3240 -0.6707 + 4484TIP3 H236012 0.878 3.969 7.217 -0.7311 -0.4199 -0.6065 + 4485TIP3 OH236013 1.791 1.150 9.422 0.0417 0.5696 -0.3110 + 4485TIP3 H136014 1.765 1.061 9.396 0.1837 0.2572 0.5632 + 4485TIP3 H236015 1.709 1.200 9.419 0.0893 0.5891 -1.4960 + 4486TIP3 OH236016 4.632 2.587 7.155 -0.2505 -0.3676 0.4130 + 4486TIP3 H136017 4.687 2.554 7.085 -1.8180 0.1778 -1.1538 + 4486TIP3 H236018 4.693 2.626 7.217 1.2942 -2.1689 0.1214 + 4487TIP3 OH236019 4.254 1.286 9.962 -0.3035 0.1102 0.2850 + 4487TIP3 H136020 4.166 1.267 9.994 0.1616 0.9428 2.2309 + 4487TIP3 H236021 4.312 1.257 10.033 1.1708 -2.1302 -1.6981 + 4488TIP3 OH236022 4.753 5.809 0.713 0.0007 -0.1406 -0.0133 + 4488TIP3 H136023 4.679 5.793 0.653 -1.6524 1.3023 1.5104 + 4488TIP3 H236024 4.747 5.740 0.778 -0.1900 0.1409 0.2700 + 4489TIP3 OH236025 4.592 6.318 9.006 0.1787 -0.3992 0.1112 + 4489TIP3 H136026 4.637 6.391 9.048 0.3791 -0.3868 -0.1243 + 4489TIP3 H236027 4.655 6.246 9.008 0.4028 -0.2389 -0.6633 + 4490TIP3 OH236028 6.020 0.603 9.323 -0.4441 -0.2445 0.1475 + 4490TIP3 H136029 6.016 0.528 9.382 1.5987 -1.6713 -1.3736 + 4490TIP3 H236030 5.947 0.659 9.349 -1.7818 -2.5480 1.6102 + 4491TIP3 OH236031 0.816 6.235 1.739 0.0018 -0.1489 0.6978 + 4491TIP3 H136032 0.741 6.224 1.797 -0.2625 4.3938 1.5981 + 4491TIP3 H236033 0.890 6.199 1.788 -0.8095 0.1120 2.1649 + 4492TIP3 OH236034 3.030 4.922 8.790 0.0527 0.2730 0.7139 + 4492TIP3 H136035 3.029 5.012 8.823 -0.4425 0.2987 0.6330 + 4492TIP3 H236036 2.938 4.900 8.777 0.2277 0.3990 -1.0201 + 4493TIP3 OH236037 3.707 6.479 8.607 -0.7350 -0.5831 -0.1494 + 4493TIP3 H136038 3.671 6.400 8.566 0.4228 -0.6150 -1.1423 + 4493TIP3 H236039 3.631 6.522 8.646 -1.7711 -0.9615 -1.6682 + 4494TIP3 OH236040 7.048 0.029 0.852 0.3920 -0.5134 0.0629 + 4494TIP3 H136041 7.010 -0.036 0.792 -1.9966 2.2314 -1.6575 + 4494TIP3 H236042 7.125 0.061 0.807 -0.8393 0.8223 -1.1934 + 4495TIP3 OH236043 6.059 4.314 8.017 0.3234 -0.4512 -0.2192 + 4495TIP3 H136044 6.046 4.352 7.930 -0.6321 -2.2646 -0.9299 + 4495TIP3 H236045 6.004 4.366 8.075 0.6666 0.5346 -0.7568 + 4496TIP3 OH236046 5.290 2.104 2.038 -0.9270 -0.2543 -0.3589 + 4496TIP3 H136047 5.233 2.181 2.044 -2.1469 -1.1547 -0.1123 + 4496TIP3 H236048 5.283 2.077 1.946 0.6640 0.7541 -0.8253 + 4497TIP3 OH236049 2.836 3.098 9.907 0.2973 -0.3809 -0.5471 + 4497TIP3 H136050 2.896 3.160 9.866 0.3544 -0.2140 -0.2168 + 4497TIP3 H236051 2.870 3.012 9.884 -0.1346 -0.2960 -1.5259 + 4498TIP3 OH236052 3.263 1.191 3.034 -0.4339 0.5274 0.0290 + 4498TIP3 H136053 3.274 1.285 3.047 2.1134 0.5167 -1.3376 + 4498TIP3 H236054 3.320 1.170 2.959 1.1246 -2.4751 1.8367 + 4499TIP3 OH236055 3.037 1.578 1.581 -0.2207 0.0559 0.0176 + 4499TIP3 H136056 2.960 1.522 1.583 -0.7692 0.7862 -0.5921 + 4499TIP3 H236057 3.018 1.645 1.515 0.4288 0.9503 0.7019 + 4500TIP3 OH236058 5.736 2.403 1.285 -0.2470 -0.5826 0.3190 + 4500TIP3 H136059 5.829 2.381 1.288 -0.1487 -0.2017 0.0474 + 4500TIP3 H236060 5.701 2.350 1.213 -0.2961 -0.9300 0.5959 + 4501TIP3 OH236061 1.804 4.086 3.230 -0.0968 -0.5489 -0.1415 + 4501TIP3 H136062 1.842 4.091 3.142 -0.3038 -2.1622 -0.3517 + 4501TIP3 H236063 1.877 4.109 3.288 0.0800 0.3917 -0.7189 + 4502TIP3 OH236064 1.789 3.115 0.604 0.1236 -0.3883 0.1014 + 4502TIP3 H136065 1.793 3.198 0.651 -0.5183 -0.8443 0.9956 + 4502TIP3 H236066 1.803 3.048 0.672 0.0268 -1.0308 -0.4977 + 4503TIP3 OH236067 1.360 2.313 1.624 0.0416 -0.1087 0.7397 + 4503TIP3 H136068 1.294 2.383 1.629 1.5406 1.5429 -0.9603 + 4503TIP3 H236069 1.333 2.262 1.548 0.1785 -0.0264 0.6361 + 4504TIP3 OH236070 4.695 1.594 2.084 -0.2991 -0.0574 0.6306 + 4504TIP3 H136071 4.673 1.637 2.001 -0.3805 1.0327 1.1923 + 4504TIP3 H236072 4.786 1.619 2.100 -0.5899 0.5818 1.3512 + 4505TIP3 OH236073 3.861 2.808 2.134 -0.4182 -0.1705 -0.1269 + 4505TIP3 H136074 3.907 2.725 2.118 -2.1065 -0.7023 -2.8256 + 4505TIP3 H236075 3.769 2.782 2.142 -0.7236 1.2509 1.2983 + 4506TIP3 OH236076 5.530 4.589 7.784 -0.4925 -0.2477 -0.4716 + 4506TIP3 H136077 5.515 4.496 7.800 -1.3574 -0.1610 -0.7728 + 4506TIP3 H236078 5.553 4.594 7.691 -1.0114 -0.0933 -0.5908 + 4507TIP3 OH236079 5.981 2.225 0.500 0.1639 0.6137 -0.0166 + 4507TIP3 H136080 6.070 2.247 0.528 -0.7723 2.0877 2.1750 + 4507TIP3 H236081 5.973 2.262 0.412 1.6225 0.7065 -0.1282 + 4508TIP3 OH236082 6.845 0.082 1.360 0.2063 0.1315 -0.3189 + 4508TIP3 H136083 6.792 0.009 1.327 0.2112 -0.7568 1.4981 + 4508TIP3 H236084 6.918 0.088 1.300 0.5195 -1.7858 -0.1827 + 4509TIP3 OH236085 4.471 3.379 0.223 -0.3261 0.3374 -0.3934 + 4509TIP3 H136086 4.528 3.376 0.300 1.0736 -0.0425 -1.4252 + 4509TIP3 H236087 4.442 3.288 0.212 -0.4899 0.3846 -0.3636 + 4510TIP3 OH236088 0.206 3.800 0.892 -0.2608 -0.8187 -0.4187 + 4510TIP3 H136089 0.206 3.868 0.824 -1.2984 1.1107 1.3752 + 4510TIP3 H236090 0.265 3.834 0.960 -2.4273 -0.6019 1.4721 + 4511TIP3 OH236091 2.953 7.149 7.746 -0.1631 0.4798 0.2416 + 4511TIP3 H136092 2.902 7.076 7.782 0.7309 -0.6367 -0.6697 + 4511TIP3 H236093 3.044 7.120 7.755 0.2134 1.5618 0.0064 + 4512TIP3 OH236094 1.920 0.501 1.493 0.2570 -0.7499 -0.0614 + 4512TIP3 H136095 1.844 0.454 1.457 0.2244 -1.5434 0.9850 + 4512TIP3 H236096 1.946 0.449 1.569 1.9959 -0.6116 -0.5184 + 4513TIP3 OH236097 0.596 6.201 1.932 -0.3048 -0.2083 1.1272 + 4513TIP3 H136098 0.582 6.106 1.927 -1.7894 0.0427 -0.6464 + 4513TIP3 H236099 0.515 6.235 1.971 -0.6476 0.4858 -0.1407 + 4514TIP3 OH236100 3.389 2.938 2.476 -0.2408 0.9089 0.2034 + 4514TIP3 H136101 3.383 2.894 2.561 -1.5554 -0.3442 -0.4846 + 4514TIP3 H236102 3.478 2.921 2.447 0.0776 0.9433 1.1281 + 4515TIP3 OH236103 4.262 4.201 0.156 0.0529 -0.0441 0.3492 + 4515TIP3 H136104 4.174 4.233 0.176 -1.2857 -2.5217 -1.0364 + 4515TIP3 H236105 4.274 4.125 0.212 0.0902 -1.4201 -1.4309 + 4516TIP3 OH236106 5.026 0.918 9.012 0.1538 0.4676 -0.0997 + 4516TIP3 H136107 5.083 0.952 9.082 -0.0709 1.0788 -0.2043 + 4516TIP3 H236108 4.938 0.942 9.040 -0.1836 -1.4878 0.6297 + 4517TIP3 OH236109 5.650 3.526 6.929 -0.8431 -0.2228 0.5830 + 4517TIP3 H136110 5.712 3.457 6.953 -0.3488 -0.2722 -0.7394 + 4517TIP3 H236111 5.569 3.479 6.908 -1.1229 -0.2195 1.6268 + 4518TIP3 OH236112 0.540 4.869 9.290 -0.1299 0.3821 0.1176 + 4518TIP3 H136113 0.557 4.942 9.230 0.5236 2.0763 2.2149 + 4518TIP3 H236114 0.475 4.815 9.245 1.1799 0.8766 -2.5894 + 4519TIP3 OH236115 3.039 0.299 1.976 0.9565 -0.2701 -0.3584 + 4519TIP3 H136116 3.132 0.287 1.959 1.4162 1.4129 0.8332 + 4519TIP3 H236117 3.032 0.304 2.071 -0.3900 -0.4975 -0.4214 + 4520TIP3 OH236118 2.804 7.312 7.569 0.2283 -0.2640 -0.0371 + 4520TIP3 H136119 2.792 7.407 7.575 -0.2918 -0.3395 0.1386 + 4520TIP3 H236120 2.841 7.288 7.654 -0.0275 -0.2754 0.0715 + 4521TIP3 OH236121 0.265 4.169 0.527 -0.0918 -0.1453 0.1621 + 4521TIP3 H136122 0.232 4.082 0.508 0.8369 -0.3880 -0.3590 + 4521TIP3 H236123 0.267 4.213 0.442 -0.7766 0.4713 0.4521 + 4522TIP3 OH236124 0.846 2.738 0.780 0.6585 0.8112 0.1550 + 4522TIP3 H136125 0.903 2.703 0.711 2.2970 2.9666 0.2903 + 4522TIP3 H236126 0.763 2.756 0.736 0.7286 -0.4835 -0.5568 + 4523TIP3 OH236127 2.983 3.633 2.253 0.2764 0.0564 0.8624 + 4523TIP3 H136128 3.056 3.579 2.283 0.2476 -0.4294 0.0760 + 4523TIP3 H236129 2.925 3.639 2.329 0.5766 -0.5074 1.1449 + 4524TIP3 OH236130 3.035 1.744 1.868 0.1562 0.3114 -0.5594 + 4524TIP3 H136131 2.973 1.683 1.829 0.3351 -0.8178 0.8458 + 4524TIP3 H236132 3.064 1.799 1.795 0.4142 -1.6435 -1.9895 + 4525TIP3 OH236133 2.768 5.930 9.525 0.0659 0.0542 -0.0203 + 4525TIP3 H136134 2.851 5.956 9.485 0.4025 -0.3762 0.3976 + 4525TIP3 H236135 2.775 5.835 9.535 -0.4426 0.0277 0.0985 + 4526TIP3 OH236136 3.737 6.943 1.978 -0.0083 -0.3637 0.8233 + 4526TIP3 H136137 3.791 6.954 1.900 0.8247 -0.3623 1.3842 + 4526TIP3 H236138 3.799 6.952 2.051 -0.9515 0.8069 1.5157 + 4527TIP3 OH236139 1.545 5.386 9.844 -0.0812 -0.2085 -0.5008 + 4527TIP3 H136140 1.506 5.301 9.823 0.8886 -1.3810 1.9430 + 4527TIP3 H236141 1.634 5.380 9.810 0.1780 -0.4572 0.1904 + 4528TIP3 OH236142 0.237 4.660 1.528 0.4827 0.3148 0.1322 + 4528TIP3 H136143 0.174 4.599 1.490 0.4657 0.2609 0.2487 + 4528TIP3 H236144 0.311 4.659 1.467 0.7459 -0.2867 0.4587 + 4529TIP3 OH236145 0.052 5.045 7.239 0.1981 -0.1167 0.2537 + 4529TIP3 H136146 0.083 5.123 7.284 2.1687 -0.3277 -0.6444 + 4529TIP3 H236147 -0.035 5.069 7.207 -0.5045 0.6564 2.4839 + 4530TIP3 OH236148 4.391 0.771 9.028 -0.5433 -0.1917 0.4067 + 4530TIP3 H136149 4.427 0.775 8.939 0.1676 1.1073 0.7419 + 4530TIP3 H236150 4.296 0.765 9.015 -0.3738 -1.3421 -0.4456 + 4531TIP3 OH236151 0.372 3.152 2.616 -0.4328 0.8313 -0.3771 + 4531TIP3 H136152 0.391 3.062 2.644 1.6963 1.3536 -0.0194 + 4531TIP3 H236153 0.357 3.145 2.521 -0.0619 0.1379 -0.3891 + 4532TIP3 OH236154 0.214 1.354 1.303 -0.3240 -0.1843 0.3551 + 4532TIP3 H136155 0.291 1.351 1.359 -1.1168 -1.1624 1.4390 + 4532TIP3 H236156 0.248 1.346 1.214 0.7724 -1.4226 0.8520 + 4533TIP3 OH236157 1.751 5.819 8.619 -0.4026 -0.2532 -0.8156 + 4533TIP3 H136158 1.672 5.766 8.625 0.1044 -0.9036 0.8392 + 4533TIP3 H236159 1.788 5.798 8.534 -0.5192 -2.1531 -0.4329 + 4534TIP3 OH236160 2.301 1.283 0.277 0.2909 0.2645 0.1926 + 4534TIP3 H136161 2.225 1.299 0.221 -0.5702 -0.6354 1.0300 + 4534TIP3 H236162 2.320 1.368 0.317 0.2351 0.6734 -0.6449 + 4535TIP3 OH236163 1.273 1.669 8.708 1.2633 0.1874 0.1788 + 4535TIP3 H136164 1.347 1.686 8.766 1.9211 -2.2015 0.1402 + 4535TIP3 H236165 1.253 1.577 8.721 -3.2474 1.1383 1.9388 + 4536TIP3 OH236166 1.838 0.125 6.651 -0.3343 0.3345 -0.2659 + 4536TIP3 H136167 1.890 0.106 6.572 -1.0425 2.7306 -1.4080 + 4536TIP3 H236168 1.900 0.169 6.710 -0.2552 0.1896 -0.2401 + 4537TIP3 OH236169 3.384 3.891 8.576 0.3603 1.1989 -0.1204 + 4537TIP3 H136170 3.451 3.829 8.606 0.8290 0.8832 -1.6991 + 4537TIP3 H236171 3.372 3.951 8.650 1.2030 0.2954 0.7901 + 4538TIP3 OH236172 4.062 5.017 1.050 0.0977 0.1641 0.2513 + 4538TIP3 H136173 3.972 5.028 1.080 0.6553 2.2663 1.3477 + 4538TIP3 H236174 4.113 5.079 1.103 2.1173 -0.5962 -0.6909 + 4539TIP3 OH236175 1.010 3.923 7.756 0.2393 -0.0423 0.1056 + 4539TIP3 H136176 1.061 3.996 7.723 0.1998 -0.5569 -1.1392 + 4539TIP3 H236177 0.977 3.953 7.841 1.5009 0.7880 0.3279 + 4540TIP3 OH236178 3.073 0.301 9.711 0.5635 0.1981 -0.2488 + 4540TIP3 H136179 3.137 0.299 9.640 -0.8938 -0.5442 -1.5984 + 4540TIP3 H236180 3.040 0.391 9.712 2.3808 0.9122 1.2260 + 4541TIP3 OH236181 4.577 4.742 8.858 -0.1122 0.8987 -0.3119 + 4541TIP3 H136182 4.520 4.796 8.802 -0.9996 -0.3262 -0.6385 + 4541TIP3 H236183 4.604 4.670 8.801 -0.0038 0.3105 0.4747 + 4542TIP3 OH236184 5.344 2.666 1.709 0.8479 0.5397 -0.2128 + 4542TIP3 H136185 5.369 2.589 1.760 -0.8005 1.0365 1.4557 + 4542TIP3 H236186 5.390 2.739 1.750 1.1587 0.6792 -0.7896 + 4543TIP3 OH236187 3.147 7.346 10.053 -0.1282 -0.4841 0.2993 + 4543TIP3 H136188 3.129 7.277 10.117 1.1434 0.8429 2.1803 + 4543TIP3 H236189 3.070 7.403 10.058 0.0439 -0.2883 0.8071 + 4544TIP3 OH236190 5.851 3.684 9.747 -0.2890 0.0067 -0.0580 + 4544TIP3 H136191 5.880 3.738 9.674 -2.0244 0.5865 -0.3855 + 4544TIP3 H236192 5.839 3.746 9.819 1.9011 -0.6346 0.9304 + 4545TIP3 OH236193 4.709 3.153 0.195 -0.0163 -0.7012 -0.0237 + 4545TIP3 H136194 4.719 3.086 0.127 2.9420 0.1390 -0.5943 + 4545TIP3 H236195 4.694 3.234 0.146 2.4597 -0.0323 0.1774 + 4546TIP3 OH236196 5.945 6.581 8.451 0.3411 0.1924 -0.1222 + 4546TIP3 H136197 5.879 6.513 8.438 -1.0041 1.4315 -0.0569 + 4546TIP3 H236198 5.991 6.587 8.368 0.9982 -1.2818 0.1012 + 4547TIP3 OH236199 0.711 4.405 1.045 0.1203 -0.2850 -0.5276 + 4547TIP3 H136200 0.744 4.484 1.087 1.1046 -0.7247 -0.4519 + 4547TIP3 H236201 0.736 4.334 1.105 -1.7625 -0.5758 0.0002 + 4548TIP3 OH236202 5.853 3.602 8.894 -0.0941 0.5331 -0.9522 + 4548TIP3 H136203 5.856 3.560 8.808 -0.1295 -0.6628 -0.3966 + 4548TIP3 H236204 5.817 3.534 8.952 2.0055 0.5004 0.4287 + 4549TIP3 OH236205 0.002 7.419 2.497 0.0216 0.0432 0.3644 + 4549TIP3 H136206 -0.017 7.327 2.476 0.2786 -0.3415 1.7082 + 4549TIP3 H236207 0.070 7.444 2.435 -0.3815 -0.5299 -0.3279 + 4550TIP3 OH236208 0.996 1.190 9.583 0.1633 0.0933 0.0985 + 4550TIP3 H136209 0.941 1.206 9.659 0.5639 2.8308 -0.0976 + 4550TIP3 H236210 0.934 1.163 9.514 -0.7537 1.5364 0.3263 + 4551TIP3 OH236211 2.989 2.137 9.704 -0.3233 0.2282 0.2401 + 4551TIP3 H136212 2.942 2.133 9.787 -0.7796 0.3828 -0.0073 + 4551TIP3 H236213 3.071 2.091 9.721 0.5102 1.9765 1.3783 + 4552TIP3 OH236214 2.802 7.093 3.028 0.1087 0.2011 0.1038 + 4552TIP3 H136215 2.719 7.101 3.076 0.2019 -0.4195 0.3859 + 4552TIP3 H236216 2.785 7.132 2.943 0.0541 1.7058 0.7744 + 4553TIP3 OH236217 1.949 3.680 0.408 -0.1884 0.1408 0.3085 + 4553TIP3 H136218 1.857 3.656 0.416 -0.6413 1.4566 -0.6441 + 4553TIP3 H236219 1.949 3.775 0.393 1.2386 0.0287 -0.6990 + 4554TIP3 OH236220 0.942 0.662 1.611 0.3064 0.3713 -0.2778 + 4554TIP3 H136221 0.958 0.628 1.523 1.8902 -1.0598 0.4957 + 4554TIP3 H236222 1.028 0.693 1.640 0.1042 -0.3511 1.1999 + 4555TIP3 OH236223 0.230 7.306 9.914 -0.7227 0.4515 0.1709 + 4555TIP3 H136224 0.203 7.225 9.870 -1.0338 0.7831 -0.2600 + 4555TIP3 H236225 0.234 7.371 9.844 -1.2276 0.9910 0.6366 + 4556TIP3 OH236226 7.244 1.906 2.249 0.0319 0.7341 0.0502 + 4556TIP3 H136227 7.323 1.853 2.243 0.8947 1.6607 2.2215 + 4556TIP3 H236228 7.178 1.846 2.285 0.6171 0.7205 1.1470 + 4557TIP3 OH236229 4.507 7.418 0.667 0.6390 0.6579 -0.0333 + 4557TIP3 H136230 4.468 7.335 0.640 -0.9757 0.6070 2.1892 + 4557TIP3 H236231 4.575 7.393 0.730 2.4713 0.9160 -1.8044 + 4558TIP3 OH236232 2.375 4.965 8.950 0.0239 0.5835 0.0349 + 4558TIP3 H136233 2.376 4.938 8.858 2.9354 0.4497 0.0113 + 4558TIP3 H236234 2.329 4.895 8.996 0.5421 -0.4962 -1.0441 + 4559TIP3 OH236235 0.391 0.568 10.046 0.2923 0.0165 0.0600 + 4559TIP3 H136236 0.320 0.578 9.983 0.1049 -1.3050 0.0399 + 4559TIP3 H236237 0.350 0.581 10.131 0.2349 0.2419 -0.0007 + 4560TIP3 OH236238 2.682 1.994 0.102 -0.0743 0.0974 -0.2616 + 4560TIP3 H136239 2.769 1.992 0.141 -0.1731 0.9463 0.0351 + 4560TIP3 H236240 2.628 2.040 0.166 -0.4381 0.7555 -1.0163 + 4561TIP3 OH236241 1.714 0.460 0.381 0.1280 0.1561 0.4752 + 4561TIP3 H136242 1.643 0.497 0.433 0.8465 0.9336 0.9283 + 4561TIP3 H236243 1.708 0.506 0.297 1.1175 1.4764 1.0911 + 4562TIP3 OH236244 4.629 1.946 0.016 -0.1401 -0.3091 0.4697 + 4562TIP3 H136245 4.607 2.039 0.008 1.4424 -0.0384 -1.2511 + 4562TIP3 H236246 4.545 1.903 0.035 -0.8046 1.4973 1.9007 + 4563TIP3 OH236247 0.089 5.329 9.500 -0.0624 -0.6139 0.0569 + 4563TIP3 H136248 0.174 5.296 9.471 0.1647 0.0297 -0.0227 + 4563TIP3 H236249 0.075 5.407 9.446 -0.1847 -0.0781 0.8562 + 4564TIP3 OH236250 4.778 3.660 8.832 -0.0598 0.2304 -0.4211 + 4564TIP3 H136251 4.868 3.683 8.809 -0.6913 1.6292 -1.6499 + 4564TIP3 H236252 4.785 3.572 8.869 1.9074 0.6306 0.2987 + 4565TIP3 OH236253 3.525 7.000 8.849 0.0999 -0.0428 -0.1389 + 4565TIP3 H136254 3.540 6.947 8.927 0.3322 0.1721 -0.0371 + 4565TIP3 H236255 3.603 7.053 8.841 0.6538 -0.9832 -1.2540 + 4566TIP3 OH236256 6.392 3.261 1.244 0.1372 0.5821 0.6665 + 4566TIP3 H136257 6.401 3.323 1.317 -2.0758 1.0872 0.5624 + 4566TIP3 H236258 6.434 3.305 1.170 1.8673 0.3226 1.4410 + 4567TIP3 OH236259 1.628 0.429 8.008 -0.2748 0.2776 -0.1566 + 4567TIP3 H136260 1.612 0.434 7.914 -1.5166 -0.2248 0.0187 + 4567TIP3 H236261 1.578 0.353 8.038 1.1153 -0.3454 0.7102 + 4568TIP3 OH236262 6.190 1.460 9.407 -0.3692 -0.4044 -0.1104 + 4568TIP3 H136263 6.244 1.413 9.344 0.4642 -1.7948 1.5603 + 4568TIP3 H236264 6.216 1.425 9.492 -2.4602 0.3697 0.9231 + 4569TIP3 OH236265 6.045 3.635 8.589 -0.5281 -0.2057 0.4289 + 4569TIP3 H136266 5.963 3.679 8.568 -0.4156 0.0122 0.4421 + 4569TIP3 H236267 6.033 3.545 8.557 0.1844 0.4815 -1.9795 + 4570TIP3 OH236268 4.890 2.911 3.177 0.2671 -0.5364 -0.1536 + 4570TIP3 H136269 4.956 2.846 3.204 1.1312 0.1776 -0.5139 + 4570TIP3 H236270 4.807 2.872 3.203 0.7388 -1.9482 -0.6439 + 4571TIP3 OH236271 7.208 2.455 0.692 -0.3560 0.1306 0.0746 + 4571TIP3 H136272 7.157 2.536 0.681 -1.9164 -0.8412 -0.1066 + 4571TIP3 H236273 7.187 2.403 0.615 1.2605 -0.1539 -0.2028 + 4572TIP3 OH236274 4.907 4.249 1.075 -0.1345 -0.4512 0.0105 + 4572TIP3 H136275 4.818 4.213 1.083 -0.3898 -0.4960 -2.3116 + 4572TIP3 H236276 4.963 4.172 1.069 -0.1000 -0.4301 0.0639 + 4573TIP3 OH236277 2.707 6.282 0.913 0.0755 0.1017 -0.3120 + 4573TIP3 H136278 2.701 6.351 0.980 -1.9027 -1.3057 1.0632 + 4573TIP3 H236279 2.786 6.233 0.937 -1.4014 -1.3313 2.0743 + 4574TIP3 OH236280 3.734 3.098 6.425 0.2544 -0.3164 0.1627 + 4574TIP3 H136281 3.688 3.150 6.359 0.9123 -0.7060 -0.6124 + 4574TIP3 H236282 3.693 3.011 6.419 -0.3340 -0.1068 0.9410 + 4575TIP3 OH236283 6.044 5.003 9.229 0.3177 -0.2247 -0.2077 + 4575TIP3 H136284 5.974 5.050 9.275 1.0914 -0.5452 1.3239 + 4575TIP3 H236285 6.084 4.947 9.295 0.4281 -1.9311 -1.6308 + 4576TIP3 OH236286 5.333 0.987 2.655 -0.7540 0.3412 -0.2446 + 4576TIP3 H136287 5.298 0.904 2.688 1.7946 -0.2554 1.3029 + 4576TIP3 H236288 5.313 1.050 2.724 0.5888 0.1119 0.3959 + 4577TIP3 OH236289 1.131 4.207 7.986 0.1627 0.5151 -0.1446 + 4577TIP3 H136290 1.066 4.203 7.916 0.8912 2.0189 -0.9639 + 4577TIP3 H236291 1.128 4.121 8.027 -3.5083 0.9427 0.9312 + 4578TIP3 OH236292 0.987 7.458 7.807 0.0150 0.8192 0.4073 + 4578TIP3 H136293 1.049 7.529 7.824 -0.5348 0.9835 1.9024 + 4578TIP3 H236294 1.006 7.430 7.717 1.0441 2.0463 0.2137 + 4579TIP3 OH236295 5.784 7.487 9.678 0.0872 -0.5847 -0.8516 + 4579TIP3 H136296 5.828 7.427 9.739 -1.6256 -0.4902 0.5774 + 4579TIP3 H236297 5.826 7.571 9.693 0.0902 -0.6958 -0.1980 + 4580TIP3 OH236298 1.549 1.578 0.370 -0.4931 -0.2204 -0.0494 + 4580TIP3 H136299 1.624 1.634 0.391 -0.5602 0.2573 -1.0235 + 4580TIP3 H236300 1.587 1.496 0.339 -0.3778 -0.1750 -0.0270 + 4581TIP3 OH236301 0.767 5.682 1.260 -0.4381 -0.5431 -0.1626 + 4581TIP3 H136302 0.786 5.696 1.167 -1.0531 -0.2123 -0.2442 + 4581TIP3 H236303 0.676 5.708 1.270 -0.1759 0.0994 0.6793 + 4582TIP3 OH236304 4.622 0.484 1.761 0.4162 -0.6649 0.6267 + 4582TIP3 H136305 4.531 0.494 1.732 1.2303 0.6118 -1.8242 + 4582TIP3 H236306 4.646 0.569 1.797 0.7725 -0.8549 0.8496 + 4583TIP3 OH236307 6.772 3.941 0.703 -0.1393 -0.4627 -0.3603 + 4583TIP3 H136308 6.844 3.945 0.765 0.0878 -2.2686 -0.4662 + 4583TIP3 H236309 6.784 4.019 0.648 1.4440 -0.4856 -0.0840 + 4584TIP3 OH236310 2.553 6.862 10.035 0.0013 0.0669 -0.0471 + 4584TIP3 H136311 2.631 6.861 9.979 0.0275 0.8192 -0.0256 + 4584TIP3 H236312 2.586 6.841 10.122 0.3539 1.4795 0.1731 + 4585TIP3 OH236313 6.093 3.914 9.071 0.2088 0.0968 -0.2944 + 4585TIP3 H136314 6.170 3.869 9.037 0.5479 1.4185 -1.3203 + 4585TIP3 H236315 6.116 4.006 9.071 0.1065 0.2691 3.2207 + 4586TIP3 OH236316 2.664 0.350 1.016 -0.0237 1.0451 -0.4932 + 4586TIP3 H136317 2.612 0.308 1.085 0.9969 -1.0252 -0.8962 + 4586TIP3 H236318 2.754 0.323 1.034 0.4427 1.5849 -1.8611 + 4587TIP3 OH236319 5.189 0.566 7.174 0.7019 0.0563 0.0291 + 4587TIP3 H136320 5.140 0.495 7.134 2.1194 -0.8469 -0.2025 + 4587TIP3 H236321 5.193 0.634 7.107 0.8316 -0.3732 -0.4047 + 4588TIP3 OH236322 1.882 5.121 9.378 -0.3589 -0.7417 -0.3839 + 4588TIP3 H136323 1.949 5.151 9.441 0.2080 -0.0653 -1.2816 + 4588TIP3 H236324 1.924 5.131 9.293 -0.6489 -2.9038 -0.8120 + 4589TIP3 OH236325 3.581 1.351 8.989 -0.0195 0.1605 -0.0548 + 4589TIP3 H136326 3.569 1.415 8.919 -0.8838 -1.0803 -1.0764 + 4589TIP3 H236327 3.668 1.372 9.025 0.1479 1.2630 -1.0182 + 4590TIP3 OH236328 0.176 4.613 8.183 0.7497 0.1872 0.0739 + 4590TIP3 H136329 0.083 4.608 8.205 0.7855 1.7629 0.7547 + 4590TIP3 H236330 0.216 4.655 8.259 1.8930 0.2620 -0.5480 + 4591TIP3 OH236331 6.321 2.378 8.628 0.3092 -0.2011 0.1174 + 4591TIP3 H136332 6.332 2.473 8.630 1.2955 -0.2359 -1.8819 + 4591TIP3 H236333 6.272 2.359 8.708 -1.5275 2.1861 -0.3105 + 4592TIP3 OH236334 3.268 5.325 7.484 0.1088 0.2333 -0.2579 + 4592TIP3 H136335 3.228 5.388 7.424 0.0332 0.6726 0.2497 + 4592TIP3 H236336 3.321 5.269 7.428 1.1219 1.4806 -0.5803 + 4593TIP3 OH236337 0.250 1.169 7.976 0.2537 -0.1086 0.2304 + 4593TIP3 H136338 0.215 1.087 7.939 3.7650 -1.2720 -0.9476 + 4593TIP3 H236339 0.249 1.230 7.903 -1.2662 0.6023 0.8012 + 4594TIP3 OH236340 5.204 0.390 1.137 -0.8744 0.1210 0.3516 + 4594TIP3 H136341 5.248 0.437 1.208 -0.4143 -0.4202 0.4300 + 4594TIP3 H236342 5.242 0.302 1.140 -0.9010 0.0771 -0.5209 + 4595TIP3 OH236343 5.914 6.266 0.954 -0.4852 0.2861 0.4332 + 4595TIP3 H136344 5.892 6.254 1.046 0.6013 0.2543 0.6939 + 4595TIP3 H236345 5.998 6.223 0.943 -1.4433 -1.3306 -1.0110 + 4596TIP3 OH236346 1.839 3.383 7.801 0.3885 0.1796 0.4727 + 4596TIP3 H136347 1.911 3.419 7.749 -0.4653 -0.2955 -1.1127 + 4596TIP3 H236348 1.828 3.294 7.767 -1.4695 0.5265 0.0826 + 4597TIP3 OH236349 2.966 4.073 7.868 0.0410 0.1932 0.2219 + 4597TIP3 H136350 2.969 4.097 7.776 -0.1765 1.0519 0.4358 + 4597TIP3 H236351 3.019 4.139 7.913 0.1185 -0.1953 0.7204 + 4598TIP3 OH236352 0.096 1.509 9.288 0.4366 0.2722 0.3291 + 4598TIP3 H136353 0.083 1.461 9.206 0.7956 0.2746 0.2725 + 4598TIP3 H236354 0.045 1.460 9.352 -2.9133 2.2434 -0.5649 + 4599TIP3 OH236355 2.823 3.993 7.564 0.3546 -0.2157 0.3756 + 4599TIP3 H136356 2.906 4.039 7.554 -0.5491 1.0287 -2.3262 + 4599TIP3 H236357 2.759 4.062 7.579 -0.3751 -1.0756 1.3338 + 4600TIP3 OH236358 0.220 5.900 7.187 0.1438 0.1172 -0.0445 + 4600TIP3 H136359 0.223 5.900 7.092 0.4807 -2.8314 -0.1301 + 4600TIP3 H236360 0.134 5.936 7.208 0.3447 1.4684 -1.4134 + 4601TIP3 OH236361 2.187 2.553 8.581 -0.0919 0.3008 0.0988 + 4601TIP3 H136362 2.122 2.499 8.625 -0.3005 0.9431 0.5895 + 4601TIP3 H236363 2.193 2.632 8.634 1.4048 0.0798 0.3053 + 4602TIP3 OH236364 4.294 1.957 7.912 -0.5403 -0.4912 0.1992 + 4602TIP3 H136365 4.347 1.884 7.944 0.5207 -0.0347 -0.4589 + 4602TIP3 H236366 4.220 1.915 7.867 0.3630 -1.1816 -0.6748 + 4603TIP3 OH236367 3.785 2.403 9.219 0.4586 -0.2284 -0.2354 + 4603TIP3 H136368 3.707 2.378 9.170 1.1347 -1.8988 -0.5198 + 4603TIP3 H236369 3.781 2.499 9.223 -1.2317 -0.2402 -0.8223 + 4604TIP3 OH236370 5.479 5.355 2.019 -0.5667 0.1225 0.1049 + 4604TIP3 H136371 5.499 5.380 1.929 -1.7951 0.4777 -0.0937 + 4604TIP3 H236372 5.385 5.373 2.028 -0.5130 -0.1588 1.3741 + 4605TIP3 OH236373 3.460 1.411 6.937 -0.4902 1.4279 -0.3418 + 4605TIP3 H136374 3.506 1.491 6.960 1.9686 -0.0938 0.3883 + 4605TIP3 H236375 3.482 1.396 6.845 -1.3591 1.8004 -0.6269 + 4606TIP3 OH236376 3.604 5.004 7.586 -0.3192 0.0116 -0.1821 + 4606TIP3 H136377 3.540 4.979 7.519 -0.6902 0.0858 0.1408 + 4606TIP3 H236378 3.675 4.940 7.576 0.1991 0.7511 -1.4495 + 4607TIP3 OH236379 3.448 3.560 9.918 0.0880 1.3592 -0.5288 + 4607TIP3 H136380 3.507 3.610 9.862 2.6029 -0.2323 0.5364 + 4607TIP3 H236381 3.488 3.564 10.005 -3.3531 3.2544 1.2038 + 4608TIP3 OH236382 6.696 3.865 7.990 -0.1114 0.6869 0.2599 + 4608TIP3 H136383 6.693 3.958 7.972 -0.0814 1.0012 1.7665 + 4608TIP3 H236384 6.609 3.833 7.968 -0.6672 1.4062 1.3155 + 4609TIP3 OH236385 0.971 1.469 7.915 -0.2557 0.2487 0.2445 + 4609TIP3 H136386 0.941 1.412 7.986 -2.3876 1.7838 0.6892 + 4609TIP3 H236387 1.065 1.454 7.911 -0.3691 -1.4595 1.9591 + 4610TIP3 OH236388 2.381 2.982 2.765 0.2331 0.5724 -0.3535 + 4610TIP3 H136389 2.312 2.916 2.770 1.9736 -1.3196 -0.1814 + 4610TIP3 H236390 2.438 2.963 2.840 1.0534 1.9649 -0.5891 + 4611TIP3 OH236391 6.082 4.105 3.089 0.1520 0.3524 0.2663 + 4611TIP3 H136392 6.164 4.069 3.124 0.3084 -0.0530 -0.5057 + 4611TIP3 H236393 6.014 4.047 3.124 0.1684 0.8248 1.0932 + 4612TIP3 OH236394 2.870 1.242 1.738 0.6688 -0.3139 -0.2847 + 4612TIP3 H136395 2.966 1.233 1.735 0.8385 1.2553 -3.2602 + 4612TIP3 H236396 2.840 1.200 1.657 -0.8606 1.6001 -0.7840 + 4613TIP3 OH236397 6.561 0.934 3.209 0.2502 -0.3080 -0.2151 + 4613TIP3 H136398 6.637 0.890 3.246 -0.4843 -1.2578 0.2138 + 4613TIP3 H236399 6.522 0.980 3.283 -0.2401 -0.7762 -0.1796 + 4614TIP3 OH236400 2.956 3.587 1.697 -0.0803 -0.0273 0.9504 + 4614TIP3 H136401 3.000 3.505 1.719 0.3848 -0.1949 -0.4775 + 4614TIP3 H236402 2.885 3.561 1.638 -0.0367 0.5726 0.6251 + 4615TIP3 OH236403 1.866 2.623 0.325 0.3404 0.7217 -0.2641 + 4615TIP3 H136404 1.910 2.556 0.377 -1.4231 1.0811 1.8209 + 4615TIP3 H236405 1.869 2.701 0.380 -1.2721 1.2249 -0.8513 + 4616TIP3 OH236406 2.060 6.129 7.938 0.2441 0.4730 0.5070 + 4616TIP3 H136407 2.108 6.108 8.018 -0.8967 0.5901 1.2426 + 4616TIP3 H236408 1.974 6.088 7.950 0.3359 -0.2503 -1.0453 + 4617TIP3 OH236409 5.615 6.033 1.443 0.4216 -0.1099 -0.5040 + 4617TIP3 H136410 5.545 6.095 1.422 0.8726 -0.2828 -2.7201 + 4617TIP3 H236411 5.592 5.953 1.396 2.0345 -0.1892 -1.2448 + 4618TIP3 OH236412 6.174 1.671 7.969 -0.0576 0.5603 0.4489 + 4618TIP3 H136413 6.214 1.733 8.030 -0.8427 0.9493 0.5829 + 4618TIP3 H236414 6.144 1.599 8.025 1.9606 -0.5816 0.1633 + 4619TIP3 OH236415 1.023 4.547 2.735 0.3191 -0.1789 -0.1033 + 4619TIP3 H136416 1.106 4.593 2.724 -0.2227 0.4820 -1.7442 + 4619TIP3 H236417 1.018 4.527 2.829 1.7918 0.7594 0.1967 + 4620TIP3 OH236418 5.570 0.612 9.998 -0.2241 -0.1602 -0.2029 + 4620TIP3 H136419 5.597 0.527 10.031 2.7517 0.1480 -1.4696 + 4620TIP3 H236420 5.559 0.667 10.076 -0.7614 -1.3067 0.5466 + 4621TIP3 OH236421 6.760 0.042 2.963 -0.5459 -0.8154 1.3269 + 4621TIP3 H136422 6.676 0.068 2.925 -0.2825 -2.7367 -0.7175 + 4621TIP3 H236423 6.804 0.125 2.981 -1.3750 0.2316 -1.0781 + 4622TIP3 OH236424 3.221 0.976 2.236 0.1657 0.1377 0.5167 + 4622TIP3 H136425 3.303 0.927 2.233 0.3861 0.5478 -1.0862 + 4622TIP3 H236426 3.153 0.910 2.248 0.4210 -0.6550 -1.9235 + 4623TIP3 OH236427 5.949 6.084 9.104 0.2069 0.0728 -0.0672 + 4623TIP3 H136428 5.955 5.994 9.074 -0.9243 0.2264 -0.8620 + 4623TIP3 H236429 6.024 6.128 9.064 0.6531 -0.4723 0.1644 + 4624TIP3 OH236430 5.757 6.081 2.482 0.0505 0.0682 0.0174 + 4624TIP3 H136431 5.811 6.017 2.530 0.7096 0.2309 -0.4901 + 4624TIP3 H236432 5.772 6.060 2.390 -1.2072 -0.2386 -0.1349 + 4625TIP3 OH236433 1.364 3.387 1.655 -0.0569 0.6560 -0.1257 + 4625TIP3 H136434 1.271 3.397 1.678 -0.1501 -0.8612 0.2561 + 4625TIP3 H236435 1.410 3.396 1.738 -0.0092 -0.2325 -0.0503 + 4626TIP3 OH236436 0.073 2.024 2.153 -0.5437 0.2071 -0.6125 + 4626TIP3 H136437 0.082 2.047 2.246 0.2352 -1.2481 -0.3007 + 4626TIP3 H236438 -0.017 2.049 2.131 -1.2140 -0.6768 0.9143 + 4627TIP3 OH236439 4.644 6.200 2.793 -0.2508 0.0111 -0.0225 + 4627TIP3 H136440 4.674 6.257 2.864 0.3387 0.8885 -0.9380 + 4627TIP3 H236441 4.549 6.197 2.802 -0.3063 1.2483 -0.0077 + 4628TIP3 OH236442 5.589 6.226 0.167 0.2438 0.4218 -0.7612 + 4628TIP3 H136443 5.545 6.141 0.172 2.0793 -0.5560 -0.3664 + 4628TIP3 H236444 5.601 6.252 0.259 -0.2992 1.1103 -0.8815 + 4629TIP3 OH236445 6.823 5.400 9.444 -0.5312 0.2072 -0.2937 + 4629TIP3 H136446 6.890 5.415 9.510 0.1936 -0.0150 -0.9668 + 4629TIP3 H236447 6.847 5.457 9.371 -0.8647 -0.1329 -0.6788 + 4630TIP3 OH236448 1.661 2.158 8.990 -0.1235 0.2880 0.5346 + 4630TIP3 H136449 1.661 2.146 8.895 -0.1074 0.7383 0.4748 + 4630TIP3 H236450 1.583 2.112 9.020 0.3387 -0.6031 0.4021 + 4631TIP3 OH236451 7.330 3.052 10.035 -0.1323 -0.6016 0.7923 + 4631TIP3 H136452 7.330 3.134 9.986 -0.6726 0.4057 2.3835 + 4631TIP3 H236453 7.410 3.007 10.008 -0.0901 0.2051 -0.4925 + 4632TIP3 OH236454 4.948 6.137 2.006 -0.0631 0.0846 -0.2819 + 4632TIP3 H136455 5.005 6.060 2.014 0.7939 0.5982 -1.0996 + 4632TIP3 H236456 4.944 6.153 1.912 -2.5131 -0.5909 -0.3518 + 4633TIP3 OH236457 4.817 4.424 0.373 0.0319 0.1981 0.0444 + 4633TIP3 H136458 4.775 4.510 0.378 2.1182 1.2900 -0.1928 + 4633TIP3 H236459 4.773 4.371 0.439 -2.6609 0.7816 -1.1432 + 4634TIP3 OH236460 2.566 1.714 0.305 -0.8039 0.3195 -0.4340 + 4634TIP3 H136461 2.472 1.698 0.308 -0.9315 1.1944 1.1241 + 4634TIP3 H236462 2.574 1.809 0.307 0.1299 0.2842 2.4983 + 4635TIP3 OH236463 1.628 5.885 1.393 -0.5524 -0.5458 -0.2956 + 4635TIP3 H136464 1.693 5.954 1.387 0.7266 -1.8162 -1.9037 + 4635TIP3 H236465 1.656 5.831 1.467 -1.6298 0.6556 1.0505 + 4636TIP3 OH236466 6.600 3.512 7.874 -0.0964 -0.3578 0.4379 + 4636TIP3 H136467 6.669 3.511 7.941 -1.0904 -2.5302 1.5195 + 4636TIP3 H236468 6.529 3.563 7.912 -0.0386 -0.2058 0.3446 + 4637TIP3 OH236469 3.183 4.760 9.444 0.1639 -0.2722 0.7620 + 4637TIP3 H136470 3.193 4.846 9.402 1.2840 -1.0430 -0.6548 + 4637TIP3 H236471 3.245 4.762 9.517 0.1244 0.1585 0.7854 + 4638TIP3 OH236472 3.626 4.575 2.047 0.0943 -0.2742 0.2826 + 4638TIP3 H136473 3.717 4.593 2.071 -0.2995 1.7815 0.4150 + 4638TIP3 H236474 3.620 4.599 1.954 0.1996 -2.6096 -0.3844 + 4639TIP3 OH236475 4.335 6.134 7.849 0.4374 0.1589 -0.1189 + 4639TIP3 H136476 4.334 6.227 7.872 1.0573 -0.0667 0.8348 + 4639TIP3 H236477 4.427 6.112 7.837 0.3170 -0.4057 -0.0499 + 4640TIP3 OH236478 2.754 7.346 6.475 -0.0392 -0.1620 -0.3442 + 4640TIP3 H136479 2.724 7.433 6.501 0.5867 -0.0828 0.1277 + 4640TIP3 H236480 2.703 7.285 6.529 0.7005 -0.0262 0.5264 + 4641TIP3 OH236481 0.746 3.469 6.841 0.3644 -0.2553 0.0842 + 4641TIP3 H136482 0.807 3.428 6.779 -1.5570 0.6899 -2.5902 + 4641TIP3 H236483 0.666 3.416 6.835 -0.7811 1.4624 -0.3771 + 4642TIP3 OH236484 5.400 6.124 7.400 -0.0321 0.4165 0.2722 + 4642TIP3 H136485 5.476 6.105 7.345 1.0593 1.8610 1.1932 + 4642TIP3 H236486 5.374 6.212 7.375 -1.2095 0.0768 0.2290 + 4643TIP3 OH236487 4.845 2.049 1.201 0.2118 -0.1818 0.3176 + 4643TIP3 H136488 4.845 1.983 1.271 -0.7395 0.5778 1.0527 + 4643TIP3 H236489 4.795 2.122 1.237 -0.4741 0.1419 -1.2390 + 4644TIP3 OH236490 4.961 1.456 2.268 0.1525 -0.4208 -0.1445 + 4644TIP3 H136491 4.999 1.373 2.238 0.6452 0.5608 -2.4218 + 4644TIP3 H236492 4.877 1.432 2.305 -0.0242 -1.8799 -1.4224 + 4645TIP3 OH236493 7.110 6.752 0.932 -0.4636 0.3430 -0.5149 + 4645TIP3 H136494 7.171 6.773 0.862 -1.2084 1.2292 -0.9194 + 4645TIP3 H236495 7.065 6.672 0.902 -2.1613 1.7706 -2.0150 + 4646TIP3 OH236496 5.980 4.139 1.398 -0.4704 0.1393 -0.0686 + 4646TIP3 H136497 5.963 4.186 1.316 -1.1664 1.2115 0.6640 + 4646TIP3 H236498 5.917 4.175 1.460 1.4120 0.8983 1.5234 + 4647TIP3 OH236499 0.357 1.158 1.982 -0.6056 0.1141 0.0988 + 4647TIP3 H136500 0.426 1.094 1.965 1.3739 1.7596 1.4578 + 4647TIP3 H236501 0.338 1.150 2.075 -0.2556 1.5157 0.3153 + 4648TIP3 OH236502 3.143 2.700 8.816 -0.4159 0.0188 -0.4474 + 4648TIP3 H136503 3.160 2.759 8.889 -0.3553 -0.0524 -0.4043 + 4648TIP3 H236504 3.207 2.725 8.750 -1.5456 1.2015 -1.1375 + 4649TIP3 OH236505 4.911 0.384 2.187 -0.4599 0.0116 0.0260 + 4649TIP3 H136506 4.911 0.363 2.093 -0.5189 0.3905 -0.0569 + 4649TIP3 H236507 4.980 0.328 2.223 1.4188 1.7531 -0.6798 + 4650TIP3 OH236508 1.313 3.726 2.327 -0.5003 0.5122 -0.3162 + 4650TIP3 H136509 1.402 3.698 2.348 -0.7285 0.3370 0.4792 + 4650TIP3 H236510 1.275 3.652 2.280 -0.5172 0.2001 0.1747 + 4651TIP3 OH236511 0.003 1.569 1.163 -0.1252 -0.6483 0.0607 + 4651TIP3 H136512 -0.040 1.596 1.244 0.0590 -0.7099 0.1817 + 4651TIP3 H236513 -0.023 1.478 1.151 -0.3844 -0.5530 -0.1043 + 4652TIP3 OH236514 0.147 1.302 9.087 0.0267 -0.4323 0.6542 + 4652TIP3 H136515 0.195 1.385 9.082 -3.3573 1.7760 1.0215 + 4652TIP3 H236516 0.090 1.303 9.010 -0.0467 -2.5250 0.6264 + 4653TIP3 OH236517 4.155 0.123 1.972 0.5870 -0.3775 -0.4803 + 4653TIP3 H136518 4.070 0.091 1.944 0.8804 -1.9217 0.2741 + 4653TIP3 H236519 4.179 0.067 2.046 2.2430 0.0419 -0.6524 + 4654TIP3 OH236520 0.723 2.934 7.965 -0.2583 -0.2873 -0.1684 + 4654TIP3 H136521 0.732 2.839 7.970 -1.6283 -0.4419 -0.1217 + 4654TIP3 H236522 0.738 2.965 8.055 1.5540 -0.2913 -0.4354 + 4655TIP3 OH236523 5.612 2.030 9.389 0.2194 -0.1834 -0.0827 + 4655TIP3 H136524 5.530 2.058 9.348 0.7506 2.4501 0.4724 + 4655TIP3 H236525 5.681 2.070 9.337 1.1121 -0.9353 0.4745 + 4656TIP3 OH236526 1.129 2.464 2.413 0.0834 -0.2563 0.2500 + 4656TIP3 H136527 1.147 2.442 2.321 0.7922 1.4714 -0.0486 + 4656TIP3 H236528 1.046 2.419 2.432 -1.5238 1.4593 -2.0767 + 4657TIP3 OH236529 1.016 4.875 2.105 -0.4052 -0.0493 0.0185 + 4657TIP3 H136530 1.068 4.912 2.033 -3.8791 2.3177 -1.5523 + 4657TIP3 H236531 1.060 4.906 2.184 0.8663 1.4082 -1.1866 + 4658TIP3 OH236532 5.929 3.657 9.155 -0.6945 -0.0136 0.2428 + 4658TIP3 H136533 6.005 3.714 9.167 0.5565 -1.5397 -0.0444 + 4658TIP3 H236534 5.907 3.668 9.062 -0.6769 0.2622 0.2693 + 4659TIP3 OH236535 2.900 6.868 1.959 -0.0462 -0.2700 0.2039 + 4659TIP3 H136536 2.893 6.962 1.939 1.8405 -0.2429 -0.5801 + 4659TIP3 H236537 2.889 6.863 2.054 -2.4033 0.4401 0.0283 + 4660TIP3 OH236538 3.126 0.510 0.779 -0.5077 -0.1575 0.3533 + 4660TIP3 H136539 3.114 0.510 0.874 -3.1189 0.4284 0.0928 + 4660TIP3 H236540 3.130 0.417 0.755 -1.9236 -0.3650 0.8483 + 4661TIP3 OH236541 6.087 6.380 9.125 0.4742 0.1345 0.7302 + 4661TIP3 H136542 6.146 6.449 9.093 2.9037 -2.8031 -1.6896 + 4661TIP3 H236543 6.145 6.310 9.155 -1.8704 -1.3490 2.1671 + 4662TIP3 OH236544 0.592 6.571 10.075 0.0400 -0.0202 0.3854 + 4662TIP3 H136545 0.647 6.618 10.013 -0.5707 0.2929 0.0738 + 4662TIP3 H236546 0.592 6.480 10.045 0.7560 -0.1135 0.6569 + 4663TIP3 OH236547 4.579 4.000 8.408 -0.4841 -0.4334 0.1678 + 4663TIP3 H136548 4.645 3.931 8.421 2.8719 1.8156 -2.8387 + 4663TIP3 H236549 4.555 4.026 8.497 0.1382 -3.5719 1.4070 + 4664TIP3 OH236550 3.349 3.297 6.993 -0.1742 -0.1346 0.0271 + 4664TIP3 H136551 3.304 3.327 6.914 0.6589 -0.6329 -0.6521 + 4664TIP3 H236552 3.371 3.378 7.040 -0.9431 0.1524 -0.0779 + 4665TIP3 OH236553 0.983 3.861 8.966 -0.0822 -0.2100 -0.2489 + 4665TIP3 H136554 0.952 3.854 9.056 1.0749 0.6821 0.2381 + 4665TIP3 H236555 0.903 3.866 8.914 -0.8132 2.0120 0.9678 + 4666TIP3 OH236556 1.142 4.883 0.235 0.3966 -0.1182 -0.4289 + 4666TIP3 H136557 1.220 4.829 0.247 1.1818 0.8678 -0.9401 + 4666TIP3 H236558 1.164 4.940 0.161 -2.1565 -2.2189 -3.0216 + 4667TIP3 OH236559 4.268 6.063 0.766 0.2324 -0.7649 0.4098 + 4667TIP3 H136560 4.235 6.134 0.711 0.7804 -2.0783 -1.7176 + 4667TIP3 H236561 4.193 6.039 0.820 0.0749 1.4774 1.3136 + 4668TIP3 OH236562 6.290 0.760 9.615 -0.6556 -0.0811 -0.4280 + 4668TIP3 H136563 6.371 0.753 9.665 -1.4114 1.1071 1.0494 + 4668TIP3 H236564 6.318 0.754 9.523 1.1854 0.8692 0.0167 + 4669TIP3 OH236565 5.707 2.076 0.186 -0.2277 -0.2047 0.6873 + 4669TIP3 H136566 5.776 2.020 0.220 1.0052 0.6995 -0.2174 + 4669TIP3 H236567 5.693 2.045 0.096 2.0084 2.1777 -0.6126 + 4670TIP3 OH236568 5.512 1.788 3.278 -0.1255 -0.0789 -0.3071 + 4670TIP3 H136569 5.463 1.845 3.337 0.6028 -0.0680 0.2995 + 4670TIP3 H236570 5.504 1.830 3.192 -1.2245 -0.1138 -0.2367 + 4671TIP3 OH236571 3.972 7.233 2.109 -0.0256 0.3616 0.1034 + 4671TIP3 H136572 3.963 7.256 2.017 1.1446 -2.3699 -0.7812 + 4671TIP3 H236573 4.064 7.208 2.119 -0.5262 -1.0867 1.5581 + 4672TIP3 OH236574 5.759 4.663 8.490 -0.2501 -0.1528 0.0871 + 4672TIP3 H136575 5.817 4.587 8.492 1.3542 1.0038 -0.3961 + 4672TIP3 H236576 5.675 4.630 8.523 0.9886 -1.6118 2.0005 + 4673TIP3 OH236577 6.062 3.365 9.634 -0.4446 -0.0305 -1.1294 + 4673TIP3 H136578 6.013 3.444 9.658 -0.6324 0.1073 -1.9280 + 4673TIP3 H236579 6.082 3.323 9.717 0.5787 1.4053 -0.6093 + 4674TIP3 OH236580 1.850 4.834 7.352 0.3704 0.8621 0.1368 + 4674TIP3 H136581 1.930 4.806 7.397 1.2440 2.7298 -0.1704 + 4674TIP3 H236582 1.880 4.864 7.267 -1.1010 -1.3832 -1.2724 + 4675TIP3 OH236583 6.070 0.090 0.152 -0.1480 -0.1204 -0.5276 + 4675TIP3 H136584 6.117 0.015 0.115 -0.0645 0.1242 -0.9163 + 4675TIP3 H236585 6.078 0.079 0.247 0.5213 -0.1832 -0.5912 + 4676TIP3 OH236586 5.800 5.452 2.644 0.5192 0.2035 -0.6990 + 4676TIP3 H136587 5.838 5.538 2.658 0.9038 0.3027 -2.2347 + 4676TIP3 H236588 5.743 5.439 2.720 1.3330 1.3020 0.1344 + 4677TIP3 OH236589 4.378 5.813 9.586 -0.1019 0.6899 -0.0672 + 4677TIP3 H136590 4.285 5.813 9.610 -0.0711 -1.5702 0.2085 + 4677TIP3 H236591 4.399 5.906 9.575 -2.2353 1.2952 0.4290 + 4678TIP3 OH236592 1.644 3.008 1.407 0.2609 -0.0578 -0.7040 + 4678TIP3 H136593 1.696 3.046 1.335 0.8139 -1.4628 -1.0703 + 4678TIP3 H236594 1.709 2.981 1.471 0.1184 -2.6953 -1.5741 + 4679TIP3 OH236595 1.947 0.633 2.857 -0.2517 0.1677 -0.1868 + 4679TIP3 H136596 1.870 0.586 2.824 -0.0447 -0.0224 -0.4140 + 4679TIP3 H236597 1.943 0.719 2.815 -1.6713 1.0891 1.7063 + 4680TIP3 OH236598 7.276 1.727 7.663 0.2606 0.4843 0.0877 + 4680TIP3 H136599 7.271 1.756 7.572 0.2727 -1.9539 -0.7707 + 4680TIP3 H236600 7.184 1.718 7.690 0.2570 1.2219 0.3122 + 4681TIP3 OH236601 0.251 0.849 1.724 -0.3295 0.4201 0.1631 + 4681TIP3 H136602 0.220 0.856 1.814 -0.7831 0.2590 0.0198 + 4681TIP3 H236603 0.188 0.792 1.681 0.9704 -1.1638 0.2522 + 4682TIP3 OH236604 0.025 0.676 7.659 0.1761 -0.0362 -0.2676 + 4682TIP3 H136605 0.102 0.726 7.632 0.3255 0.0863 0.3758 + 4682TIP3 H236606 -0.048 0.737 7.646 0.2078 -0.0714 -0.6444 + 4683TIP3 OH236607 2.516 0.349 0.174 -0.0719 -0.1224 -0.4083 + 4683TIP3 H136608 2.581 0.366 0.105 0.9588 -0.1276 0.5238 + 4683TIP3 H236609 2.445 0.410 0.155 1.0815 1.3151 -0.3599 + 4684TIP3 OH236610 3.255 4.808 8.639 0.2481 0.3838 -1.2015 + 4684TIP3 H136611 3.183 4.855 8.681 -3.5964 -3.1456 -3.1730 + 4684TIP3 H236612 3.268 4.853 8.556 0.0745 0.7779 -1.0201 + 4685TIP3 OH236613 1.607 7.493 1.083 -0.2459 -0.4273 -0.0521 + 4685TIP3 H136614 1.647 7.549 1.017 -1.7924 -0.1038 -0.7699 + 4685TIP3 H236615 1.631 7.404 1.056 0.1913 -0.2356 -0.3112 + 4686TIP3 OH236616 0.487 2.373 1.314 -0.0624 -0.9948 -0.3744 + 4686TIP3 H136617 0.394 2.391 1.298 0.1333 0.9462 0.3100 + 4686TIP3 H236618 0.526 2.368 1.227 -0.8121 -1.9448 -0.6701 + 4687TIP3 OH236619 4.120 2.645 0.331 0.1679 -0.6426 -0.8926 + 4687TIP3 H136620 4.042 2.686 0.368 0.2603 -0.5798 -0.7663 + 4687TIP3 H236621 4.193 2.681 0.382 0.2555 -0.9267 -0.8173 + 4688TIP3 OH236622 2.331 3.135 6.874 -0.0971 0.3144 0.4198 + 4688TIP3 H136623 2.390 3.077 6.825 -0.3309 0.8318 -0.4906 + 4688TIP3 H236624 2.354 3.120 6.966 1.3401 0.3846 0.0942 + 4689TIP3 OH236625 1.585 5.163 9.396 -0.2018 -0.0997 0.0006 + 4689TIP3 H136626 1.679 5.179 9.387 -0.6283 1.8951 -1.6526 + 4689TIP3 H236627 1.549 5.245 9.431 -1.5037 -0.2567 -0.8795 + 4690TIP3 OH236628 2.682 4.063 8.298 -0.4018 0.4600 -0.1027 + 4690TIP3 H136629 2.683 4.158 8.299 -1.1413 0.4750 -0.0698 + 4690TIP3 H236630 2.655 4.040 8.208 -1.4313 0.3134 0.2307 + 4691TIP3 OH236631 5.113 2.298 1.385 0.1056 0.7716 -0.8379 + 4691TIP3 H136632 5.181 2.296 1.452 -0.5457 1.1054 -0.1483 + 4691TIP3 H236633 5.043 2.244 1.421 -1.0112 2.4602 -0.3935 + 4692TIP3 OH236634 0.501 5.745 1.580 0.7502 -0.1752 -0.4977 + 4692TIP3 H136635 0.511 5.723 1.673 -0.0039 2.5066 0.3144 + 4692TIP3 H236636 0.407 5.759 1.568 1.1035 2.3810 -0.8563 + 4693TIP3 OH236637 2.899 2.860 8.268 -0.3311 -0.2239 0.5272 + 4693TIP3 H136638 2.972 2.844 8.208 0.5658 0.7945 1.2959 + 4693TIP3 H236639 2.849 2.778 8.268 -0.4051 -0.2477 -1.6258 + 4694TIP3 OH236640 5.609 3.520 7.638 0.1951 0.1061 0.3087 + 4694TIP3 H136641 5.609 3.505 7.544 -1.6855 -1.2281 0.4635 + 4694TIP3 H236642 5.596 3.433 7.676 0.6617 0.6543 1.8018 + 4695TIP3 OH236643 3.951 4.549 0.432 -0.3171 -0.2315 0.0389 + 4695TIP3 H136644 3.871 4.504 0.459 -0.7077 0.2615 -0.2719 + 4695TIP3 H236645 3.966 4.520 0.342 0.0913 -0.6515 0.2435 + 4696TIP3 OH236646 5.084 3.733 2.919 0.6486 -0.4549 -0.9910 + 4696TIP3 H136647 5.028 3.671 2.967 2.0356 0.1927 1.7015 + 4696TIP3 H236648 5.049 3.819 2.942 1.1943 -0.1259 -1.3811 + 4697TIP3 OH236649 3.198 0.656 3.005 0.2233 -0.2283 -0.0379 + 4697TIP3 H136650 3.120 0.601 2.996 0.0465 -0.0813 0.5356 + 4697TIP3 H236651 3.165 0.745 2.994 0.3118 -0.1693 0.1692 + 4698TIP3 OH236652 5.469 7.059 9.219 -0.0813 0.0210 -0.0463 + 4698TIP3 H136653 5.427 6.984 9.261 -1.4168 0.5599 -0.3553 + 4698TIP3 H236654 5.517 7.023 9.145 0.0472 -0.6188 0.3421 + 4699TIP3 OH236655 5.057 5.773 0.742 -0.2286 0.0286 0.1202 + 4699TIP3 H136656 5.071 5.686 0.703 -0.4115 0.6547 -1.4441 + 4699TIP3 H236657 4.962 5.784 0.744 -0.2013 0.2965 0.0557 + 4700TIP3 OH236658 4.645 1.996 9.730 0.4857 -0.1006 0.1638 + 4700TIP3 H136659 4.729 1.952 9.730 1.0812 0.8759 -2.0096 + 4700TIP3 H236660 4.601 1.967 9.810 2.7306 -0.8957 1.1617 + 4701TIP3 OH236661 0.771 2.277 7.653 -0.1033 0.3305 0.2203 + 4701TIP3 H136662 0.731 2.282 7.740 1.4625 0.3766 0.9797 + 4701TIP3 H236663 0.818 2.361 7.644 0.6967 -0.1445 -0.1628 + 4702TIP3 OH236664 7.336 2.575 1.511 -0.0551 0.0016 0.5347 + 4702TIP3 H136665 7.282 2.609 1.582 1.5786 1.0329 1.3389 + 4702TIP3 H236666 7.416 2.628 1.514 1.0075 -1.4576 -0.6001 + 4703TIP3 OH236667 1.598 5.473 8.316 0.8210 -0.0348 0.2355 + 4703TIP3 H136668 1.650 5.411 8.266 3.0658 1.1706 0.9304 + 4703TIP3 H236669 1.638 5.473 8.403 0.5103 1.9158 0.4190 + 4704TIP3 OH236670 0.777 2.806 0.177 -0.6949 0.2357 0.3316 + 4704TIP3 H136671 0.847 2.740 0.177 -1.7550 -0.9334 0.5370 + 4704TIP3 H236672 0.790 2.854 0.259 -0.2426 -0.1157 0.4713 + 4705TIP3 OH236673 0.572 2.080 2.712 0.4119 0.3186 -0.3169 + 4705TIP3 H136674 0.493 2.123 2.679 0.9060 0.1541 -1.7805 + 4705TIP3 H236675 0.546 1.989 2.726 -0.0507 0.5857 0.7227 + 4706TIP3 OH236676 1.617 2.979 2.223 -0.2212 0.1464 0.3393 + 4706TIP3 H136677 1.651 2.935 2.145 1.3018 0.4142 0.8126 + 4706TIP3 H236678 1.576 2.910 2.274 1.3903 -0.6018 0.6786 + 4707TIP3 OH236679 1.659 4.721 1.539 -0.0116 -0.1408 -0.0176 + 4707TIP3 H136680 1.641 4.751 1.449 1.2565 1.6986 0.2892 + 4707TIP3 H236681 1.733 4.774 1.567 -0.8463 -0.1464 2.3890 + 4708TIP3 OH236682 5.597 2.998 1.551 0.1418 -0.1936 -0.3342 + 4708TIP3 H136683 5.543 3.017 1.627 -2.2411 -1.7399 -1.5146 + 4708TIP3 H236684 5.621 2.906 1.561 2.1946 0.3291 -0.1048 + 4709TIP3 OH236685 4.039 0.586 2.267 -0.0627 -0.1498 0.1288 + 4709TIP3 H136686 4.119 0.608 2.313 0.5404 -0.0590 -0.9358 + 4709TIP3 H236687 4.022 0.495 2.292 0.9701 -0.5238 -0.4648 + 4710TIP3 OH236688 3.639 7.285 0.554 0.1061 0.5645 -0.2015 + 4710TIP3 H136689 3.708 7.349 0.573 0.5142 -0.1228 0.7252 + 4710TIP3 H236690 3.563 7.317 0.603 -0.3747 1.5273 -1.5244 + 4711TIP3 OH236691 4.003 5.254 2.900 0.0973 0.4152 0.2336 + 4711TIP3 H136692 3.955 5.326 2.941 -1.5069 0.1809 -1.1405 + 4711TIP3 H236693 4.048 5.294 2.826 -0.1610 0.1569 -0.0663 + 4712TIP3 OH236694 4.696 0.761 2.485 -0.4549 0.3439 -0.7312 + 4712TIP3 H136695 4.684 0.806 2.568 -0.3410 -0.2627 -0.3724 + 4712TIP3 H236696 4.608 0.752 2.448 -0.5163 0.5181 -0.6270 + 4713TIP3 OH236697 1.871 0.513 7.824 -0.4043 -0.7338 0.1018 + 4713TIP3 H136698 1.818 0.459 7.882 -2.6883 0.2571 -0.9315 + 4713TIP3 H236699 1.870 0.466 7.741 -0.1109 -0.4511 -0.0629 + 4714TIP3 OH236700 4.348 4.293 6.651 -0.0870 -0.7799 0.1092 + 4714TIP3 H136701 4.365 4.202 6.675 -1.1172 -1.2985 -1.0427 + 4714TIP3 H236702 4.394 4.305 6.568 -1.6519 -0.8932 -0.7991 + 4715TIP3 OH236703 6.458 2.799 0.590 0.8787 -0.2431 -0.0797 + 4715TIP3 H136704 6.510 2.875 0.618 -0.6079 0.6536 0.3546 + 4715TIP3 H236705 6.446 2.748 0.670 1.0734 -0.4333 -0.1728 + 4716TIP3 OH236706 6.918 2.837 8.534 0.0776 -0.1031 -0.7932 + 4716TIP3 H136707 6.955 2.874 8.614 -1.7660 -0.9947 0.5402 + 4716TIP3 H236708 6.989 2.841 8.470 2.0972 -0.7523 1.3089 + 4717TIP3 OH236709 0.795 2.515 9.752 0.2732 0.0077 0.1289 + 4717TIP3 H136710 0.742 2.510 9.672 -0.0495 0.6199 0.3010 + 4717TIP3 H236711 0.839 2.601 9.746 1.2189 -0.4678 0.0075 + 4718TIP3 OH236712 5.837 2.929 7.637 0.9832 0.1385 0.2526 + 4718TIP3 H136713 5.781 2.920 7.560 -0.8635 -0.4133 1.5681 + 4718TIP3 H236714 5.846 2.839 7.670 2.3332 0.2764 0.3143 + 4719TIP3 OH236715 5.143 6.411 9.881 -0.6765 0.4026 0.3510 + 4719TIP3 H136716 5.134 6.327 9.926 -0.3697 0.5276 0.6517 + 4719TIP3 H236717 5.122 6.392 9.790 0.6520 -0.2684 0.1639 + 4720TIP3 OH236718 5.980 4.346 3.069 -0.0546 0.4989 -0.4976 + 4720TIP3 H136719 5.983 4.251 3.056 -0.7217 0.5431 -1.0723 + 4720TIP3 H236720 5.958 4.358 3.161 -2.4794 0.0315 -0.9333 + 4721TIP3 OH236721 3.374 0.747 9.572 0.1780 -0.0094 0.3686 + 4721TIP3 H136722 3.454 0.797 9.553 0.0155 0.4405 0.8496 + 4721TIP3 H236723 3.393 0.659 9.541 1.3822 -0.2516 1.6859 + 4722TIP3 OH236724 4.694 5.686 0.068 -0.5848 0.4285 -0.3863 + 4722TIP3 H136725 4.608 5.728 0.072 -0.5458 0.4116 0.8701 + 4722TIP3 H236726 4.742 5.736 0.002 -1.5558 0.4325 -1.1068 + 4723TIP3 OH236727 1.028 4.417 1.905 -0.0595 -0.2510 -0.0850 + 4723TIP3 H136728 0.993 4.485 1.963 0.7634 0.2378 -0.1475 + 4723TIP3 H236729 0.955 4.355 1.894 -0.2935 -0.2687 1.3262 + 4724TIP3 OH236730 6.071 0.995 8.609 0.0737 -0.1026 -0.1810 + 4724TIP3 H136731 6.032 1.045 8.537 -0.7071 -0.2464 0.1354 + 4724TIP3 H236732 6.110 0.918 8.567 -1.7231 -0.9808 -0.3016 + 4725TIP3 OH236733 0.182 2.023 8.875 0.1696 0.0554 0.6885 + 4725TIP3 H136734 0.199 2.010 8.781 0.1542 1.8873 0.4031 + 4725TIP3 H236735 0.242 2.093 8.901 -1.3931 1.1495 1.5040 + 4726TIP3 OH236736 1.130 1.056 0.490 0.3986 -0.3219 -0.1187 + 4726TIP3 H136737 1.219 1.028 0.509 0.2187 -0.7208 0.1509 + 4726TIP3 H236738 1.123 1.051 0.394 1.1597 1.2344 -0.2877 + 4727TIP3 OH236739 6.788 6.325 6.918 0.2676 -0.2591 0.0990 + 4727TIP3 H136740 6.796 6.322 7.013 1.1135 -0.0173 0.0429 + 4727TIP3 H236741 6.709 6.378 6.902 0.5859 0.3907 0.6552 + 4728TIP3 OH236742 1.403 5.107 1.719 -0.1676 0.4176 0.4776 + 4728TIP3 H136743 1.467 5.148 1.661 -0.4128 -0.1392 -0.1972 + 4728TIP3 H236744 1.363 5.039 1.666 -0.9254 0.3894 1.0745 + 4729TIP3 OH236745 5.849 1.459 2.872 -0.2293 -0.0482 -0.1523 + 4729TIP3 H136746 5.913 1.479 2.940 0.3952 0.9830 -1.0037 + 4729TIP3 H236747 5.895 1.477 2.790 -0.6882 -2.0481 -0.9137 + 4730TIP3 OH236748 4.626 5.198 1.418 0.7786 0.0241 0.2393 + 4730TIP3 H136749 4.653 5.253 1.492 1.2338 -2.1422 1.7540 + 4730TIP3 H236750 4.540 5.232 1.394 1.5764 2.2390 0.2042 + 4731TIP3 OH236751 0.699 6.828 1.476 0.2346 -0.3491 -0.0372 + 4731TIP3 H136752 0.690 6.905 1.419 0.8997 0.2144 0.5961 + 4731TIP3 H236753 0.757 6.857 1.546 1.6420 -1.8471 -0.5175 + 4732TIP3 OH236754 2.479 2.528 1.170 -0.4722 0.5886 0.1529 + 4732TIP3 H136755 2.482 2.511 1.264 0.8270 1.4231 0.2881 + 4732TIP3 H236756 2.433 2.452 1.133 1.7581 -1.3521 1.1393 + 4733TIP3 OH236757 0.216 0.297 2.939 -0.5554 0.0625 -0.1108 + 4733TIP3 H136758 0.277 0.272 3.009 -0.6546 -0.5859 -0.2538 + 4733TIP3 H236759 0.201 0.391 2.954 -0.9732 -0.1644 1.0627 + 4734TIP3 OH236760 6.811 4.615 9.360 0.4230 0.5007 -0.0361 + 4734TIP3 H136761 6.769 4.589 9.277 -0.3537 2.1949 -0.2249 + 4734TIP3 H236762 6.773 4.700 9.380 -0.7607 -0.6032 3.0303 + 4735TIP3 OH236763 4.543 3.855 0.056 -0.2984 0.2680 -0.0878 + 4735TIP3 H136764 4.470 3.824 0.110 -0.0062 -0.7316 -0.2439 + 4735TIP3 H236765 4.515 3.940 0.024 -0.3257 1.0871 1.9636 + 4736TIP3 OH236766 3.818 0.692 1.272 0.4217 -0.5597 0.0302 + 4736TIP3 H136767 3.871 0.765 1.305 1.3463 -1.5573 0.7861 + 4736TIP3 H236768 3.857 0.614 1.311 -1.2945 -1.3765 0.1831 + 4737TIP3 OH236769 0.161 6.166 9.368 0.0127 0.2359 0.2586 + 4737TIP3 H136770 0.102 6.105 9.325 0.2500 0.3622 -0.2448 + 4737TIP3 H236771 0.144 6.250 9.325 -0.0023 0.4377 0.6530 + 4738TIP3 OH236772 0.556 1.580 8.290 0.3991 0.5957 -0.2143 + 4738TIP3 H136773 0.552 1.543 8.202 1.3864 -0.8575 0.3260 + 4738TIP3 H236774 0.539 1.674 8.277 0.5401 0.4140 -1.9404 + 4739TIP3 OH236775 5.528 4.794 1.715 0.1736 0.1178 -0.4345 + 4739TIP3 H136776 5.442 4.787 1.756 -0.8959 2.1245 -2.1338 + 4739TIP3 H236777 5.569 4.869 1.758 1.2833 -1.0684 0.6400 + 4740TIP3 OH236778 1.122 0.504 1.050 0.4880 -0.3644 -0.1859 + 4740TIP3 H136779 1.124 0.443 0.977 -0.6388 -0.3673 -0.2305 + 4740TIP3 H236780 1.128 0.449 1.128 3.3761 -0.2723 -0.2371 + 4741TIP3 OH236781 5.081 1.341 9.905 -0.2494 0.1009 -0.1987 + 4741TIP3 H136782 5.164 1.315 9.865 -0.2370 0.2797 -0.2918 + 4741TIP3 H236783 5.018 1.278 9.871 0.3151 -1.7898 2.0221 + 4742TIP3 OH236784 5.937 1.118 1.759 -0.2209 -0.0488 -0.0521 + 4742TIP3 H136785 5.914 1.184 1.693 -1.8886 -2.0332 -1.5951 + 4742TIP3 H236786 5.959 1.040 1.708 1.0154 -0.9280 1.7212 + 4743TIP3 OH236787 6.587 7.357 7.522 -0.3614 -0.8536 0.3706 + 4743TIP3 H136788 6.538 7.275 7.529 -0.3627 -0.8708 0.1484 + 4743TIP3 H236789 6.531 7.415 7.471 -0.0562 -0.9449 -0.0676 + 4744TIP3 OH236790 6.200 2.404 7.639 0.1898 0.0694 0.0464 + 4744TIP3 H136791 6.295 2.412 7.648 0.4068 -1.4598 -0.5663 + 4744TIP3 H236792 6.187 2.364 7.552 -0.9929 0.0427 0.2151 + 4745TIP3 OH236793 1.995 0.888 1.747 0.3020 -0.2989 -0.4075 + 4745TIP3 H136794 2.040 0.815 1.789 2.4359 0.4499 -1.2731 + 4745TIP3 H236795 1.953 0.848 1.670 1.3149 -0.6691 -0.7846 + 4746TIP3 OH236796 0.631 5.346 7.125 0.2627 -0.0297 0.6533 + 4746TIP3 H136797 0.699 5.359 7.192 -0.3032 0.4061 1.1524 + 4746TIP3 H236798 0.614 5.433 7.090 -0.1374 -0.1154 0.6280 + 4747TIP3 OH236799 2.588 1.906 1.597 0.0920 -0.0865 -0.3941 + 4747TIP3 H136800 2.579 1.993 1.638 0.6725 0.7666 -1.9937 + 4747TIP3 H236801 2.509 1.859 1.623 0.7686 0.1099 2.3118 + 4748TIP3 OH236802 1.992 0.304 2.894 -0.2685 0.1378 0.3169 + 4748TIP3 H136803 1.983 0.230 2.833 -1.2178 0.4164 0.1099 + 4748TIP3 H236804 1.903 0.336 2.907 -0.2089 -0.5151 2.6472 + 4749TIP3 OH236805 4.766 1.596 8.320 0.0330 -0.3668 0.0725 + 4749TIP3 H136806 4.743 1.638 8.237 0.8981 -2.4752 -1.2952 + 4749TIP3 H236807 4.861 1.590 8.319 0.0216 -0.9063 0.9687 + 4750TIP3 OH236808 0.793 2.019 7.577 0.3182 -0.3816 0.0217 + 4750TIP3 H136809 0.806 2.113 7.576 0.6493 -0.4270 -0.3759 + 4750TIP3 H236810 0.774 1.997 7.668 0.3936 0.0479 0.1389 + 4751TIP3 OH236811 3.327 2.038 1.119 0.3135 -0.2114 -0.0808 + 4751TIP3 H136812 3.269 2.109 1.091 -0.9917 -1.5425 -0.9144 + 4751TIP3 H236813 3.296 2.014 1.206 -0.7509 -1.2162 -0.7006 + 4752TIP3 OH236814 2.744 7.256 0.491 -0.3783 0.5573 0.5773 + 4752TIP3 H136815 2.799 7.334 0.479 -0.3638 0.5402 0.5331 + 4752TIP3 H236816 2.662 7.290 0.526 -0.6151 0.6662 -0.0651 + 4753TIP3 OH236817 1.219 1.973 8.721 -0.6353 0.5280 -0.1914 + 4753TIP3 H136818 1.151 1.984 8.788 1.7822 2.7092 2.1585 + 4753TIP3 H236819 1.210 2.050 8.665 0.1988 1.1461 0.4944 + 4754TIP3 OH236820 3.572 3.852 7.001 -0.1533 0.1022 0.3270 + 4754TIP3 H136821 3.532 3.897 6.927 0.2901 -0.8500 -0.5174 + 4754TIP3 H236822 3.665 3.846 6.979 -0.0949 -0.6204 0.7214 + 4755TIP3 OH236823 1.489 6.276 0.461 0.3709 0.0105 -0.4896 + 4755TIP3 H136824 1.497 6.249 0.553 -0.8019 -0.1866 -0.4250 + 4755TIP3 H236825 1.395 6.287 0.448 0.6373 1.9878 -1.1218 + 4756TIP3 OH236826 0.112 6.383 8.174 0.1624 -0.1418 0.1681 + 4756TIP3 H136827 0.119 6.474 8.202 1.4277 -0.3389 0.5855 + 4756TIP3 H236828 0.022 6.358 8.192 -0.8201 1.6195 -1.8650 + 4757TIP3 OH236829 7.482 6.771 1.857 0.1714 0.3118 0.2242 + 4757TIP3 H136830 7.551 6.742 1.797 2.5634 1.0623 2.4122 + 4757TIP3 H236831 7.490 6.713 1.933 -2.3732 -0.2400 0.1740 + 4758TIP3 OH236832 2.714 2.810 9.767 1.2035 -0.3103 -0.4656 + 4758TIP3 H136833 2.659 2.851 9.834 0.9268 -0.6504 -0.4792 + 4758TIP3 H236834 2.717 2.875 9.696 0.4350 -0.4716 -0.6565 + 4759TIP3 OH236835 6.937 3.701 0.063 0.0952 0.5407 -0.7614 + 4759TIP3 H136836 7.024 3.715 0.101 -0.2428 -1.4330 0.9297 + 4759TIP3 H236837 6.879 3.753 0.118 0.0235 0.6761 -0.9639 + 4760TIP3 OH236838 2.284 1.276 8.777 0.0205 0.1467 -0.3585 + 4760TIP3 H136839 2.294 1.181 8.774 -1.2334 0.0436 -2.6015 + 4760TIP3 H236840 2.228 1.292 8.853 -0.1214 -0.9438 -0.2233 + 4761TIP3 OH236841 4.080 1.111 9.282 0.6533 0.0872 -0.1865 + 4761TIP3 H136842 4.174 1.100 9.268 0.7297 0.6502 -0.1410 + 4761TIP3 H236843 4.074 1.145 9.372 0.2770 -1.9233 0.5910 + 4762TIP3 OH236844 4.870 1.641 7.735 -0.1790 0.2243 -0.2192 + 4762TIP3 H136845 4.943 1.580 7.746 -0.4288 0.0078 0.2870 + 4762TIP3 H236846 4.794 1.594 7.768 -0.4203 0.7148 -0.0651 + 4763TIP3 OH236847 6.470 5.213 10.031 0.4002 -0.0895 -0.5042 + 4763TIP3 H136848 6.532 5.265 9.981 0.4398 0.8817 0.5064 + 4763TIP3 H236849 6.407 5.180 9.966 -1.1986 3.4099 -0.9587 + 4764TIP3 OH236850 3.842 0.950 8.154 0.1027 0.0430 0.2208 + 4764TIP3 H136851 3.749 0.931 8.167 0.3506 -1.6830 -0.3111 + 4764TIP3 H236852 3.848 1.045 8.165 -1.4703 0.0245 1.7182 + 4765TIP3 OH236853 4.528 1.000 8.212 0.1048 0.1423 0.8013 + 4765TIP3 H136854 4.582 0.922 8.203 -0.2981 -0.0974 0.4269 + 4765TIP3 H236855 4.439 0.967 8.225 -0.4623 0.5107 -1.7168 + 4766TIP3 OH236856 2.811 2.232 1.079 0.2081 0.5615 0.2344 + 4766TIP3 H136857 2.893 2.223 1.031 0.6549 -2.0168 1.2902 + 4766TIP3 H236858 2.821 2.313 1.128 1.4761 1.0769 -0.8174 + 4767TIP3 OH236859 6.623 6.898 7.586 0.0429 0.4598 -0.5434 + 4767TIP3 H136860 6.553 6.950 7.546 -1.3651 -1.1610 -0.2773 + 4767TIP3 H236861 6.645 6.833 7.520 0.2971 0.0639 -0.0717 + 4768TIP3 OH236862 4.205 0.533 7.641 0.0880 -0.0533 0.3326 + 4768TIP3 H136863 4.250 0.487 7.570 0.5987 0.8575 0.0534 + 4768TIP3 H236864 4.238 0.492 7.721 -0.3004 -0.9125 0.0767 + 4769TIP3 OH236865 6.004 6.081 1.228 0.4137 -0.0814 0.6255 + 4769TIP3 H136866 6.079 6.127 1.265 -0.7680 0.2079 2.8456 + 4769TIP3 H236867 5.977 6.019 1.296 -2.7480 1.4420 0.9636 + 4770TIP3 OH236868 3.556 4.514 8.707 -0.1406 0.2609 -0.2695 + 4770TIP3 H136869 3.578 4.607 8.716 0.8103 0.0421 -0.3369 + 4770TIP3 H236870 3.486 4.501 8.771 -0.8183 1.1925 -0.7859 + 4771TIP3 OH236871 0.839 1.436 1.497 -0.3638 -0.5273 0.1576 + 4771TIP3 H136872 0.789 1.434 1.416 -1.4022 -0.2301 0.7631 + 4771TIP3 H236873 0.777 1.468 1.563 0.2903 -1.2449 1.1694 + 4772TIP3 OH236874 7.330 4.038 9.369 0.3628 -0.2709 0.8253 + 4772TIP3 H136875 7.353 4.075 9.455 -1.3625 -1.9082 2.0861 + 4772TIP3 H236876 7.240 4.069 9.354 0.7704 0.2946 -0.6069 + 4773TIP3 OH236877 2.635 4.572 8.448 0.3320 0.8175 0.2633 + 4773TIP3 H136878 2.631 4.667 8.440 -0.3721 0.8602 1.0380 + 4773TIP3 H236879 2.710 4.555 8.504 -0.6734 1.0344 1.7277 + 4774TIP3 OH236880 2.888 4.599 0.089 -0.1787 0.3219 -0.0733 + 4774TIP3 H136881 2.841 4.575 0.009 1.7213 -1.0979 -0.8584 + 4774TIP3 H236882 2.963 4.651 0.058 0.5298 -0.1732 0.7641 + 4775TIP3 OH236883 2.406 6.783 9.569 -0.4913 0.1578 0.3108 + 4775TIP3 H136884 2.356 6.817 9.644 -1.0031 -0.9889 0.5132 + 4775TIP3 H236885 2.377 6.692 9.561 0.8908 -0.2597 -0.1623 + 4776TIP3 OH236886 3.633 6.364 9.925 0.0498 0.6286 0.3389 + 4776TIP3 H136887 3.689 6.368 10.002 -0.8654 -1.2706 1.1819 + 4776TIP3 H236888 3.690 6.331 9.856 0.4941 0.7929 0.6226 + 4777TIP3 OH236889 0.170 4.802 2.175 0.1716 -0.0921 -0.5262 + 4777TIP3 H136890 0.076 4.790 2.162 -0.0181 2.5050 -2.0826 + 4777TIP3 H236891 0.177 4.865 2.246 0.7094 0.3935 -1.0012 + 4778TIP3 OH236892 5.163 3.382 6.992 0.4352 0.1667 0.0462 + 4778TIP3 H136893 5.199 3.298 7.021 0.3802 0.3340 0.6000 + 4778TIP3 H236894 5.229 3.446 7.015 -0.8335 0.7132 2.6081 + 4779TIP3 OH236895 3.372 5.841 1.370 0.0030 -0.1133 -0.1164 + 4779TIP3 H136896 3.388 5.747 1.370 -0.8721 -0.2921 1.0409 + 4779TIP3 H236897 3.361 5.863 1.462 -1.4644 0.8058 -0.4768 + 4780TIP3 OH236898 5.239 3.757 1.924 0.1807 -0.6945 -0.1772 + 4780TIP3 H136899 5.256 3.766 1.830 0.9198 1.0002 0.0878 + 4780TIP3 H236900 5.239 3.847 1.957 -2.2308 -1.0908 1.0955 + 4781TIP3 OH236901 5.219 5.261 7.312 0.3351 0.0854 0.5859 + 4781TIP3 H136902 5.226 5.263 7.216 0.5093 0.6956 0.6063 + 4781TIP3 H236903 5.163 5.335 7.334 0.8548 0.3712 0.9947 + 4782TIP3 OH236904 5.009 6.355 1.361 -0.2709 -0.4268 0.0521 + 4782TIP3 H136905 4.918 6.383 1.352 0.3856 1.4125 -1.6022 + 4782TIP3 H236906 5.035 6.328 1.273 0.8428 -0.6941 0.4455 + 4783TIP3 OH236907 7.036 4.702 8.532 0.0431 -0.4925 0.9124 + 4783TIP3 H136908 7.030 4.607 8.527 -1.9683 -0.4765 1.9890 + 4783TIP3 H236909 7.086 4.727 8.454 -1.0530 -2.3004 -0.4580 + 4784TIP3 OH236910 0.674 4.373 2.216 -0.0537 0.3884 -0.4573 + 4784TIP3 H136911 0.691 4.467 2.210 -0.5106 0.3753 -2.5447 + 4784TIP3 H236912 0.635 4.349 2.132 -3.0021 -1.0940 1.1661 + 4785TIP3 OH236913 4.023 3.058 8.086 -0.1639 0.4115 0.4782 + 4785TIP3 H136914 4.076 3.091 8.014 -0.4739 3.9891 1.6755 + 4785TIP3 H236915 4.075 3.076 8.164 -0.5246 -1.9145 1.3508 + 4786TIP3 OH236916 5.255 3.512 7.655 0.2774 -0.3721 0.0682 + 4786TIP3 H136917 5.293 3.575 7.593 -0.1597 0.7239 0.8874 + 4786TIP3 H236918 5.211 3.448 7.599 0.9241 -0.0917 -0.7940 + 4787TIP3 OH236919 6.562 3.239 8.493 -0.3551 0.5001 -0.8728 + 4787TIP3 H136920 6.487 3.282 8.535 1.0845 2.8805 -0.5520 + 4787TIP3 H236921 6.560 3.149 8.527 -1.9958 1.0164 0.5587 + 4788TIP3 OH236922 4.744 3.765 8.439 0.8539 -0.6965 0.4348 + 4788TIP3 H136923 4.714 3.726 8.356 0.5066 1.9038 -0.7767 + 4788TIP3 H236924 4.691 3.721 8.506 -0.0752 -1.6971 -0.8855 + 4789TIP3 OH236925 6.260 1.169 1.839 0.5436 -0.6449 -0.6895 + 4789TIP3 H136926 6.200 1.238 1.813 -1.6415 -2.0235 0.3836 + 4789TIP3 H236927 6.299 1.200 1.921 1.4826 0.3222 -1.4699 + 4790TIP3 OH236928 1.940 3.234 8.227 -0.3348 -0.2676 0.0325 + 4790TIP3 H136929 1.943 3.319 8.182 -0.9117 0.7937 1.8901 + 4790TIP3 H236930 1.854 3.233 8.268 0.2069 -1.1375 1.1821 + 4791TIP3 OH236931 3.218 3.257 8.208 0.1032 -0.4973 0.1518 + 4791TIP3 H136932 3.208 3.312 8.130 0.0895 -1.3860 -0.4842 + 4791TIP3 H236933 3.308 3.225 8.203 -0.3198 -1.6521 -0.2357 + 4792TIP3 OH236934 7.400 4.787 0.354 -0.4907 -0.3471 -0.4674 + 4792TIP3 H136935 7.333 4.725 0.326 0.5559 -2.0126 0.5194 + 4792TIP3 H236936 7.407 4.775 0.448 1.0308 -0.0557 -0.5126 + 4793TIP3 OH236937 1.183 5.910 1.910 -0.2744 0.4551 0.3123 + 4793TIP3 H136938 1.203 5.826 1.952 -1.9447 0.7331 1.7747 + 4793TIP3 H236939 1.255 5.968 1.938 2.3615 -1.0110 -2.8077 + 4794TIP3 OH236940 2.529 6.836 1.814 0.3667 0.3137 0.3499 + 4794TIP3 H136941 2.585 6.799 1.883 -1.2843 -0.9651 1.0853 + 4794TIP3 H236942 2.440 6.819 1.845 -0.4373 -0.3290 -2.1327 + 4795TIP3 OH236943 3.697 0.011 8.630 -0.0276 -0.6674 0.7327 + 4795TIP3 H136944 3.761 -0.022 8.693 1.8225 1.4343 0.0635 + 4795TIP3 H236945 3.640 0.068 8.682 0.8411 0.2217 0.7356 + 4796TIP3 OH236946 7.174 6.387 2.864 0.5939 0.3874 -0.2917 + 4796TIP3 H136947 7.131 6.302 2.871 1.1782 0.1823 1.2544 + 4796TIP3 H236948 7.268 6.367 2.860 0.7463 0.9491 0.2448 + 4797TIP3 OH236949 1.530 4.743 7.973 -0.4854 0.0075 0.3400 + 4797TIP3 H136950 1.477 4.703 7.904 0.7852 -2.6863 0.7921 + 4797TIP3 H236951 1.617 4.704 7.963 0.4042 1.4321 1.9222 + 4798TIP3 OH236952 1.272 7.075 0.555 -0.5965 -1.1837 -0.1733 + 4798TIP3 H136953 1.228 7.053 0.638 -0.5116 -1.2198 -0.1375 + 4798TIP3 H236954 1.351 7.123 0.582 -0.5199 -1.2793 -0.2292 + 4799TIP3 OH236955 6.731 4.890 8.830 0.2016 -1.2164 -0.2209 + 4799TIP3 H136956 6.796 4.959 8.829 0.4608 -1.4668 -1.1793 + 4799TIP3 H236957 6.765 4.823 8.770 0.2911 -2.4922 1.1779 + 4800TIP3 OH236958 4.528 3.428 0.838 -0.0149 -0.1983 0.2305 + 4800TIP3 H136959 4.534 3.454 0.746 0.3282 1.0491 0.5942 + 4800TIP3 H236960 4.497 3.506 0.883 -0.8599 -1.0042 1.0900 + 4801TIP3 OH236961 7.092 2.490 8.051 -0.8942 0.4631 -0.1676 + 4801TIP3 H136962 7.154 2.524 7.987 -0.8653 -0.5916 -0.7229 + 4801TIP3 H236963 7.013 2.473 8.001 -0.3902 -1.8247 -0.3019 + 4802TIP3 OH236964 7.427 2.671 2.100 0.3041 0.5026 0.3138 + 4802TIP3 H136965 7.364 2.741 2.117 -0.2314 0.0357 0.2762 + 4802TIP3 H236966 7.468 2.695 2.017 -0.3752 0.4181 -0.0499 + 4803TIP3 OH236967 3.334 0.148 9.891 0.5279 0.1972 0.6616 + 4803TIP3 H136968 3.266 0.159 9.826 0.4659 -0.5526 0.5935 + 4803TIP3 H236969 3.312 0.210 9.960 -0.3071 -0.1507 0.7111 + 4804TIP3 OH236970 5.295 2.862 9.005 0.0239 -0.2768 -0.4626 + 4804TIP3 H136971 5.360 2.895 8.944 0.2423 -1.0727 -0.6657 + 4804TIP3 H236972 5.309 2.767 9.007 -0.1700 -0.2977 0.5973 + 4805TIP3 OH236973 1.841 1.280 8.660 0.6176 -0.8843 -0.1945 + 4805TIP3 H136974 1.780 1.305 8.590 0.7288 -1.3281 -0.4539 + 4805TIP3 H236975 1.789 1.227 8.720 0.0454 0.9786 1.0350 + 4806TIP3 OH236976 0.072 3.730 1.735 -0.0668 -0.0820 -0.2531 + 4806TIP3 H136977 0.029 3.722 1.650 0.5740 -1.0020 -0.5187 + 4806TIP3 H236978 0.159 3.691 1.721 -0.5173 -1.7385 1.2256 + 4807TIP3 OH236979 4.892 2.934 1.605 0.0127 0.1640 -0.4332 + 4807TIP3 H136980 4.957 2.865 1.594 0.6955 0.9716 -1.7305 + 4807TIP3 H236981 4.938 3.001 1.656 0.4509 0.9958 -1.8592 + 4808TIP3 OH236982 4.165 1.053 1.393 0.2745 -0.3209 0.1297 + 4808TIP3 H136983 4.162 1.016 1.306 1.1353 0.3799 -0.2189 + 4808TIP3 H236984 4.076 1.043 1.428 -0.4489 0.6245 -1.3527 + 4809TIP3 OH236985 3.397 4.755 3.092 0.1864 -0.2582 -0.2897 + 4809TIP3 H136986 3.416 4.804 3.172 -1.3755 -0.8704 0.4954 + 4809TIP3 H236987 3.472 4.696 3.081 -0.1756 -1.1071 1.4815 + 4810TIP3 OH236988 1.186 7.084 8.418 0.2288 0.1592 0.4826 + 4810TIP3 H136989 1.204 7.049 8.331 -0.2912 1.3128 -0.1202 + 4810TIP3 H236990 1.212 7.015 8.479 1.6269 -0.2628 -0.5452 + 4811TIP3 OH236991 5.409 6.443 2.499 0.2295 -0.1840 0.2389 + 4811TIP3 H136992 5.445 6.400 2.421 2.5696 3.8765 -1.2130 + 4811TIP3 H236993 5.458 6.404 2.571 1.7974 -0.4839 -0.9134 + 4812TIP3 OH236994 3.582 2.779 2.251 0.4991 0.1362 0.2724 + 4812TIP3 H136995 3.592 2.871 2.228 1.5757 0.2879 1.2730 + 4812TIP3 H236996 3.607 2.774 2.343 -0.0189 -1.0828 0.3707 + 4813TIP3 OH236997 5.779 6.613 2.752 -1.3004 -0.3421 -0.1084 + 4813TIP3 H136998 5.794 6.677 2.682 -1.4712 1.6246 1.5467 + 4813TIP3 H236999 5.687 6.625 2.776 -1.5061 -1.6734 -0.1754 + 4814TIP3 OH237000 5.459 7.377 1.916 0.0088 -0.7933 0.4554 + 4814TIP3 H137001 5.457 7.404 1.824 0.2497 0.1818 0.7168 + 4814TIP3 H237002 5.377 7.410 1.953 0.7098 0.4287 0.9925 + 4815TIP3 OH237003 6.899 4.640 2.644 -0.7000 -0.2036 -0.2674 + 4815TIP3 H137004 6.815 4.633 2.688 -0.9992 0.5150 -0.7217 + 4815TIP3 H237005 6.963 4.650 2.715 -0.9806 -0.8070 0.0773 + 4816TIP3 OH237006 0.680 2.613 7.118 0.2037 -0.4316 0.3384 + 4816TIP3 H137007 0.616 2.557 7.162 0.3331 -1.1821 -0.3943 + 4816TIP3 H237008 0.689 2.574 7.030 -0.4854 1.3356 -0.5651 + 4817TIP3 OH237009 3.205 6.459 9.881 -0.1383 0.2231 -0.0153 + 4817TIP3 H137010 3.280 6.496 9.928 -0.9815 1.0335 0.7554 + 4817TIP3 H237011 3.157 6.410 9.947 0.1664 -1.0389 -0.7045 + 4818TIP3 OH237012 5.833 6.541 0.955 -0.0133 0.1620 -0.0364 + 4818TIP3 H137013 5.756 6.531 1.011 -0.5255 -0.1929 -0.7975 + 4818TIP3 H237014 5.878 6.457 0.960 -0.6356 -0.2460 -0.9878 + 4819TIP3 OH237015 5.267 7.262 9.350 -0.5078 -0.6981 0.9022 + 4819TIP3 H137016 5.311 7.199 9.292 1.2567 -0.1371 1.5966 + 4819TIP3 H237017 5.257 7.215 9.433 0.3556 -0.2570 1.2661 + 4820TIP3 OH237018 5.347 3.801 9.589 -0.2275 0.3374 0.1616 + 4820TIP3 H137019 5.272 3.741 9.583 -0.4123 0.5876 -0.0380 + 4820TIP3 H237020 5.398 3.782 9.510 -1.2940 1.7911 -0.9398 + 4821TIP3 OH237021 4.304 0.840 0.579 -0.2570 0.7330 0.0109 + 4821TIP3 H137022 4.331 0.925 0.614 -0.7246 0.3900 1.2682 + 4821TIP3 H237023 4.386 0.796 0.557 0.0765 0.9244 0.8118 + 4822TIP3 OH237024 4.380 6.988 2.652 0.3596 -0.3937 0.1201 + 4822TIP3 H137025 4.449 6.995 2.718 1.6658 -3.2385 -0.7847 + 4822TIP3 H237026 4.307 6.946 2.698 0.4222 -0.3050 0.3010 + 4823TIP3 OH237027 7.190 6.545 7.981 -0.1259 0.6887 0.2170 + 4823TIP3 H137028 7.169 6.626 7.934 -0.3629 -0.2401 -1.3519 + 4823TIP3 H237029 7.285 6.537 7.974 -0.0669 0.9551 0.6286 + 4824TIP3 OH237030 1.328 4.271 8.514 0.1284 0.0856 0.4505 + 4824TIP3 H137031 1.304 4.210 8.444 0.1562 -1.0557 1.4088 + 4824TIP3 H237032 1.305 4.357 8.479 -1.3209 -0.5875 -0.3529 + 4825TIP3 OH237033 5.965 0.714 2.387 -0.2849 -0.1370 0.1275 + 4825TIP3 H137034 5.994 0.624 2.374 0.1597 -0.1061 0.8981 + 4825TIP3 H237035 5.935 0.717 2.478 -0.8165 0.3527 -0.0579 + 4826TIP3 OH237036 2.964 6.575 2.401 0.1833 0.2498 0.2171 + 4826TIP3 H137037 3.037 6.609 2.350 -0.3406 0.4036 -0.4543 + 4826TIP3 H237038 2.978 6.480 2.402 0.7592 0.3376 0.6871 + 4827TIP3 OH237039 3.093 6.676 9.767 -0.0115 0.1718 0.0391 + 4827TIP3 H137040 3.112 6.596 9.816 -0.5697 0.4394 0.7172 + 4827TIP3 H237041 3.158 6.740 9.798 -0.0361 0.1914 0.0507 + 4828TIP3 OH237042 1.786 6.959 9.915 0.3818 0.0435 0.3521 + 4828TIP3 H137043 1.824 6.889 9.861 1.2397 0.9203 -0.2216 + 4828TIP3 H237044 1.716 6.917 9.963 0.9582 -1.2433 0.1045 + 4829TIP3 OH237045 6.430 1.886 7.959 -0.4892 -0.2782 -0.0022 + 4829TIP3 H137046 6.450 1.798 7.929 -0.6767 -0.7960 1.3336 + 4829TIP3 H237047 6.335 1.893 7.952 -0.4558 -0.1174 -0.2858 + 4830TIP3 OH237048 4.906 7.173 8.899 -0.1244 0.2464 0.2678 + 4830TIP3 H137049 4.879 7.247 8.844 -0.3257 0.4429 0.6262 + 4830TIP3 H237050 4.871 7.096 8.855 1.7027 0.1712 -1.1415 + 4831TIP3 OH237051 1.591 0.205 0.226 0.2091 -0.7692 -0.4063 + 4831TIP3 H137052 1.562 0.115 0.244 0.2767 -0.7253 -0.0671 + 4831TIP3 H237053 1.518 0.244 0.178 -0.3378 -0.6421 0.4879 + 4832TIP3 OH237054 3.894 4.726 2.114 -0.5119 -1.2314 0.3801 + 4832TIP3 H137055 3.868 4.800 2.169 0.1778 -0.7863 0.1232 + 4832TIP3 H237056 3.899 4.652 2.175 0.2472 -0.7453 0.9301 + 4833TIP3 OH237057 3.691 5.351 8.620 0.1561 -0.3234 0.2300 + 4833TIP3 H137058 3.718 5.408 8.548 2.1155 -1.2705 0.1604 + 4833TIP3 H237059 3.596 5.357 8.621 0.2341 2.3640 -0.2483 + 4834TIP3 OH237060 0.788 6.944 7.783 -0.1709 0.6603 -0.2269 + 4834TIP3 H137061 0.741 6.886 7.723 0.4956 -0.3023 0.1574 + 4834TIP3 H237062 0.834 7.006 7.726 -0.3667 0.4046 -0.6679 + 4835TIP3 OH237063 2.938 3.411 8.447 0.7833 -0.5528 0.2621 + 4835TIP3 H137064 2.852 3.370 8.434 -0.3331 1.1722 1.5828 + 4835TIP3 H237065 2.920 3.505 8.438 2.8984 -0.2238 -1.0750 + 4836TIP3 OH237066 3.473 4.033 6.796 -0.5395 -0.2177 0.2089 + 4836TIP3 H137067 3.505 4.098 6.859 0.0516 -0.4526 0.1528 + 4836TIP3 H237068 3.406 4.080 6.745 0.8786 0.7847 -0.7905 + 4837TIP3 OH237069 0.836 5.263 10.078 0.0760 -0.0304 -0.2387 + 4837TIP3 H137070 0.908 5.296 10.133 1.3557 0.8769 -2.3455 + 4837TIP3 H237071 0.764 5.248 10.140 1.4742 0.7781 1.6980 + 4838TIP3 OH237072 1.338 6.924 9.848 0.1583 -0.1978 0.0771 + 4838TIP3 H137073 1.397 6.848 9.850 -0.4144 -0.6598 -0.5071 + 4838TIP3 H237074 1.295 6.923 9.934 1.7544 0.7740 0.9552 + 4839TIP3 OH237075 5.540 4.119 0.631 0.4280 0.6179 0.5578 + 4839TIP3 H137076 5.585 4.072 0.561 2.6444 0.5201 1.9533 + 4839TIP3 H237077 5.489 4.186 0.586 -0.2274 -1.0313 -1.2706 + 4840TIP3 OH237078 1.202 1.619 7.610 0.1852 0.3185 -0.1630 + 4840TIP3 H137079 1.115 1.661 7.609 -0.5588 -1.1247 0.5730 + 4840TIP3 H237080 1.195 1.548 7.546 -0.1575 -1.5844 1.8852 + 4841TIP3 OH237081 5.310 7.178 9.604 0.1288 -0.5723 -0.2931 + 4841TIP3 H137082 5.394 7.153 9.643 0.5181 0.5645 -0.3904 + 4841TIP3 H237083 5.259 7.213 9.677 0.5182 0.6933 -0.6091 + 4842TIP3 OH237084 4.197 6.948 0.522 -0.8700 0.0078 -0.0948 + 4842TIP3 H137085 4.195 6.853 0.521 -1.9842 0.0067 0.1907 + 4842TIP3 H237086 4.105 6.973 0.535 -0.2811 1.0874 2.4046 + 4843TIP3 OH237087 1.367 2.211 2.495 0.3948 -0.6153 -0.1242 + 4843TIP3 H137088 1.364 2.249 2.583 1.7123 -0.8892 0.0546 + 4843TIP3 H237089 1.275 2.209 2.467 0.0634 0.5268 0.7834 + 4844TIP3 OH237090 3.891 0.821 0.721 0.5373 0.2337 -0.1690 + 4844TIP3 H137091 3.907 0.914 0.706 1.5716 -0.0938 -1.2930 + 4844TIP3 H237092 3.896 0.811 0.816 3.5026 0.8560 -0.1552 + 4845TIP3 OH237093 6.440 1.507 8.737 0.1688 0.7397 0.1823 + 4845TIP3 H137094 6.379 1.442 8.771 1.8470 -0.7655 0.4285 + 4845TIP3 H237095 6.388 1.557 8.673 -1.8057 0.7593 1.7141 + 4846TIP3 OH237096 4.321 4.527 8.808 0.4432 -0.0993 0.5411 + 4846TIP3 H137097 4.330 4.602 8.750 1.2879 -0.2268 0.4922 + 4846TIP3 H237098 4.230 4.529 8.835 -0.0320 -0.1454 -0.9362 + 4847TIP3 OH237099 2.794 2.326 8.624 -0.0551 -0.0146 0.8708 + 4847TIP3 H137100 2.719 2.380 8.648 -0.4256 0.9915 -2.0879 + 4847TIP3 H237101 2.866 2.388 8.614 -0.0080 -0.2594 -0.6708 + 4848TIP3 OH237102 2.779 3.025 0.703 -0.1137 -0.2646 -0.3637 + 4848TIP3 H137103 2.692 3.022 0.663 -1.4355 -1.5969 2.3601 + 4848TIP3 H237104 2.764 3.000 0.794 3.1941 -0.7847 0.1399 + 4849TIP3 OH237105 2.859 4.947 7.518 -1.0922 0.0510 -0.3513 + 4849TIP3 H137106 2.865 4.970 7.611 3.4516 2.0296 -0.8233 + 4849TIP3 H237107 2.895 5.024 7.473 -0.7289 -1.8150 -3.5167 + 4850TIP3 OH237108 5.887 7.465 1.945 -0.0655 0.2825 0.0982 + 4850TIP3 H137109 5.971 7.443 1.983 -0.0946 0.2505 0.1447 + 4850TIP3 H237110 5.891 7.431 1.855 -0.2849 -0.3360 0.3163 + 4851TIP3 OH237111 5.792 0.233 0.613 -0.4067 0.3749 0.0073 + 4851TIP3 H137112 5.798 0.138 0.603 -1.2447 0.2633 0.4568 + 4851TIP3 H237113 5.883 0.263 0.611 -0.2028 -0.0066 -3.9098 + 4852TIP3 OH237114 3.279 0.877 2.721 0.3482 -0.0802 -0.2206 + 4852TIP3 H137115 3.198 0.910 2.682 0.2219 1.6827 1.3951 + 4852TIP3 H237116 3.310 0.948 2.778 2.3181 -1.2215 0.2547 + 4853TIP3 OH237117 4.409 3.788 8.217 0.5102 0.8948 0.3433 + 4853TIP3 H137118 4.429 3.760 8.128 -0.4262 -0.5955 0.5602 + 4853TIP3 H237119 4.469 3.860 8.234 0.4781 1.4385 -1.6125 + 4854TIP3 OH237120 3.799 3.442 2.049 0.3770 -0.1692 0.2697 + 4854TIP3 H137121 3.871 3.380 2.058 -0.3237 -0.8350 1.6269 + 4854TIP3 H237122 3.838 3.519 2.007 1.3728 -1.3119 -0.9611 + 4855TIP3 OH237123 1.946 6.681 7.614 -0.2130 0.5432 -0.8144 + 4855TIP3 H137124 1.911 6.713 7.697 1.2891 0.2611 -0.0402 + 4855TIP3 H237125 1.990 6.757 7.575 -1.6906 0.9193 -1.8199 + 4856TIP3 OH237126 4.297 0.876 8.174 0.0594 -0.2246 -0.0378 + 4856TIP3 H137127 4.307 0.784 8.148 -1.7152 -0.3184 -0.5633 + 4856TIP3 H237128 4.221 0.906 8.123 -0.9791 0.7779 1.9963 + 4857TIP3 OH237129 6.015 4.829 1.558 0.5099 -0.1016 -0.3779 + 4857TIP3 H137130 5.938 4.851 1.610 2.1882 -0.6297 2.5935 + 4857TIP3 H237131 6.041 4.912 1.518 -1.6358 0.0423 -1.6221 + 4858TIP3 OH237132 6.386 3.754 2.502 -0.0089 -0.4927 0.2129 + 4858TIP3 H137133 6.361 3.678 2.553 -3.3984 0.9228 0.9365 + 4858TIP3 H237134 6.351 3.829 2.551 3.1029 1.6461 -0.4574 + 4859TIP3 OH237135 3.079 1.324 2.026 -0.3929 0.3388 -0.1236 + 4859TIP3 H137136 3.074 1.229 2.015 -4.1971 0.2867 0.7226 + 4859TIP3 H237137 3.107 1.357 1.940 0.5317 -1.4850 -0.5650 + 4860TIP3 OH237138 5.398 6.823 9.345 -0.5211 0.3029 0.0052 + 4860TIP3 H137139 5.459 6.813 9.418 -0.7193 1.1944 0.3012 + 4860TIP3 H237140 5.370 6.734 9.326 0.1651 -0.0247 0.4734 + 4861TIP3 OH237141 5.925 3.494 7.379 0.3661 -0.4768 0.2350 + 4861TIP3 H137142 6.008 3.447 7.385 1.3358 0.7906 -2.1176 + 4861TIP3 H237143 5.915 3.515 7.286 -1.2472 1.7437 0.8161 + 4862TIP3 OH237144 0.169 3.177 7.872 -0.3535 -0.3115 0.0374 + 4862TIP3 H137145 0.139 3.209 7.957 -0.0731 0.8658 -0.2841 + 4862TIP3 H237146 0.240 3.236 7.848 0.9713 -1.9031 -0.0841 + 4863TIP3 OH237147 0.396 6.510 0.171 0.2711 -0.0411 0.1042 + 4863TIP3 H137148 0.443 6.558 0.103 0.4703 -0.5007 -0.0898 + 4863TIP3 H237149 0.394 6.420 0.139 -0.4276 -0.0960 0.2831 + 4864TIP3 OH237150 2.824 1.046 1.527 -1.4509 -0.6218 -0.9606 + 4864TIP3 H137151 2.842 0.954 1.544 -0.3698 -0.2601 -0.0380 + 4864TIP3 H237152 2.855 1.060 1.437 1.4312 -0.4472 -0.0457 + 4865TIP3 OH237153 1.231 2.327 9.976 -0.1442 -0.6055 -0.4166 + 4865TIP3 H137154 1.203 2.378 10.052 -0.3820 -1.3926 0.0370 + 4865TIP3 H237155 1.155 2.274 9.953 -0.1639 -0.1680 -1.3893 + 4866TIP3 OH237156 2.515 4.543 0.570 0.0020 -0.8238 0.2784 + 4866TIP3 H137157 2.608 4.536 0.549 -0.1290 0.9039 -1.2124 + 4866TIP3 H237158 2.471 4.540 0.485 -1.3808 -2.2196 1.0004 + 4867TIP3 OH237159 1.383 6.678 7.268 -0.1308 0.5381 -0.0803 + 4867TIP3 H137160 1.395 6.632 7.185 -0.0100 -1.9920 1.2633 + 4867TIP3 H237161 1.454 6.648 7.324 -0.9882 1.1108 1.4016 + 4868TIP3 OH237162 3.372 6.401 2.964 0.5605 0.0777 -0.1952 + 4868TIP3 H137163 3.352 6.308 2.979 0.3611 0.3940 1.8117 + 4868TIP3 H237164 3.441 6.421 3.028 1.4688 1.0247 -1.4396 + 4869TIP3 OH237165 7.470 3.209 1.609 -0.4183 -0.0044 -0.5689 + 4869TIP3 H137166 7.390 3.258 1.593 -0.7854 -0.6436 -0.7081 + 4869TIP3 H237167 7.440 3.124 1.642 0.1321 -0.8261 -2.0988 + 4870TIP3 OH237168 0.354 4.187 8.086 -0.3610 0.4162 0.0708 + 4870TIP3 H137169 0.378 4.279 8.091 -0.8829 0.5048 1.5656 + 4870TIP3 H237170 0.410 4.143 8.150 -0.0226 -0.3304 -0.7202 + 4871TIP3 OH237171 5.318 3.086 1.038 -0.7615 -0.1634 0.1438 + 4871TIP3 H137172 5.270 3.021 0.987 1.7074 -1.2213 -1.0094 + 4871TIP3 H237173 5.400 3.043 1.060 1.4961 2.8508 -1.6171 + 4872TIP3 OH237174 0.400 4.656 7.558 -0.1271 0.1122 -0.5146 + 4872TIP3 H137175 0.344 4.625 7.486 -0.5464 1.7163 -0.9376 + 4872TIP3 H237176 0.392 4.588 7.625 -0.9052 -0.7208 -1.4009 + 4873TIP3 OH237177 3.000 0.448 2.332 -0.2290 0.5500 -0.5385 + 4873TIP3 H137178 2.948 0.465 2.411 -1.9741 -2.2307 -0.9526 + 4873TIP3 H237179 2.939 0.461 2.259 1.5897 3.9584 -1.6579 + 4874TIP3 OH237180 6.245 5.187 6.780 -0.0577 0.0128 0.2031 + 4874TIP3 H137181 6.274 5.100 6.751 -1.3763 -0.0204 -1.0937 + 4874TIP3 H237182 6.209 5.172 6.867 0.4096 -0.6004 0.2994 + 4875TIP3 OH237183 4.063 4.526 2.554 -0.1992 -1.1213 0.4533 + 4875TIP3 H137184 4.147 4.545 2.595 -0.0217 -0.7106 -0.1014 + 4875TIP3 H237185 3.999 4.543 2.623 0.1600 -1.3432 0.8482 + 4876TIP3 OH237186 6.995 3.199 2.134 -0.1401 -0.2075 -0.0604 + 4876TIP3 H137187 7.045 3.143 2.193 0.6157 0.3534 -0.1543 + 4876TIP3 H237188 6.993 3.151 2.051 -1.2717 -1.0328 0.4206 + 4877TIP3 OH237189 0.944 2.536 6.448 0.4317 0.3863 0.4762 + 4877TIP3 H137190 0.946 2.589 6.369 -1.3535 -0.3577 -0.1125 + 4877TIP3 H237191 1.032 2.497 6.453 1.3390 2.2764 0.1998 + 4878TIP3 OH237192 3.517 5.798 0.810 0.2416 -0.1668 -0.1680 + 4878TIP3 H137193 3.565 5.716 0.797 0.9470 0.1452 0.3581 + 4878TIP3 H237194 3.456 5.780 0.881 1.8803 0.3279 1.4503 + 4879TIP3 OH237195 3.814 2.765 2.878 0.1535 0.6314 -0.6388 + 4879TIP3 H137196 3.779 2.848 2.846 0.2578 0.0444 -2.3973 + 4879TIP3 H237197 3.768 2.699 2.826 0.4228 -0.3963 0.3920 + 4880TIP3 OH237198 6.790 2.563 1.673 -0.1368 -0.0218 0.2708 + 4880TIP3 H137199 6.792 2.652 1.708 -1.3578 0.0565 0.1872 + 4880TIP3 H237200 6.713 2.523 1.712 1.1692 -1.5439 1.4123 + 4881TIP3 OH237201 0.699 1.663 2.166 -0.3402 0.2678 0.4087 + 4881TIP3 H137202 0.657 1.738 2.208 -0.4783 -0.6096 1.9410 + 4881TIP3 H237203 0.637 1.634 2.099 -0.0764 1.7722 -0.5117 + 4882TIP3 OH237204 5.424 1.669 2.560 -0.3353 0.8969 -0.2627 + 4882TIP3 H137205 5.432 1.732 2.632 -0.1764 0.7717 -0.1704 + 4882TIP3 H237206 5.330 1.657 2.549 -0.3564 0.7523 0.0696 + 4883TIP3 OH237207 2.486 7.035 1.327 0.0531 0.4964 0.6965 + 4883TIP3 H137208 2.559 7.046 1.267 -2.1367 -0.8859 -2.5055 + 4883TIP3 H237209 2.499 6.949 1.366 -1.0450 -0.9312 -1.8680 + 4884TIP3 OH237210 7.132 2.366 8.805 -0.2685 0.0954 0.2840 + 4884TIP3 H137211 7.189 2.290 8.798 0.9324 1.0890 -1.3180 + 4884TIP3 H237212 7.166 2.414 8.881 -1.1716 -1.0201 1.4404 + 4885TIP3 OH237213 5.377 4.611 9.257 0.1378 0.0225 0.0679 + 4885TIP3 H137214 5.347 4.599 9.347 2.2687 -0.3953 0.7873 + 4885TIP3 H237215 5.322 4.552 9.205 -0.9651 0.0887 1.1214 + 4886TIP3 OH237216 6.063 0.624 0.970 0.5270 0.9280 -0.2399 + 4886TIP3 H137217 6.068 0.556 1.037 0.8054 0.3323 -0.8532 + 4886TIP3 H237218 5.973 0.656 0.974 0.2060 0.0640 -0.3789 + 4887TIP3 OH237219 3.619 2.128 0.823 0.0857 -0.2612 -0.2037 + 4887TIP3 H137220 3.646 2.205 0.773 0.3400 0.7005 1.3699 + 4887TIP3 H237221 3.593 2.162 0.909 -0.1277 -1.8907 0.4156 + 4888TIP3 OH237222 3.440 1.584 2.490 -0.2746 0.0251 -0.0406 + 4888TIP3 H137223 3.487 1.638 2.553 -0.4894 0.1224 0.0362 + 4888TIP3 H237224 3.508 1.529 2.450 -0.2057 -0.3630 0.6016 + 4889TIP3 OH237225 6.640 4.608 2.760 0.0471 0.6090 -0.1258 + 4889TIP3 H137226 6.600 4.634 2.677 0.6588 0.7099 -0.3915 + 4889TIP3 H237227 6.565 4.590 2.818 -0.3833 1.0019 -0.5486 + 4890TIP3 OH237228 0.832 3.452 7.176 0.4616 0.4417 0.4487 + 4890TIP3 H137229 0.814 3.525 7.116 0.3401 0.0594 0.0215 + 4890TIP3 H237230 0.747 3.414 7.195 0.6658 -0.5511 -0.5476 + 4891TIP3 OH237231 2.224 4.357 7.459 0.5103 0.0573 0.3938 + 4891TIP3 H137232 2.134 4.342 7.431 0.5806 -1.2221 0.7712 + 4891TIP3 H237233 2.257 4.424 7.399 -0.5184 0.1420 -0.1004 + 4892TIP3 OH237234 3.985 3.747 8.525 -0.6159 -0.3558 -0.5953 + 4892TIP3 H137235 3.912 3.719 8.470 -0.7556 1.0698 -1.1889 + 4892TIP3 H237236 3.994 3.840 8.506 1.1183 -0.4242 -0.2528 + 4893TIP3 OH237237 1.758 5.676 0.316 -0.5825 0.5254 -0.0293 + 4893TIP3 H137238 1.701 5.753 0.323 0.4582 1.4079 -0.9275 + 4893TIP3 H237239 1.754 5.653 0.223 2.2567 2.0231 -0.6264 + 4894TIP3 OH237240 4.284 6.008 7.471 0.1316 -0.5686 0.1852 + 4894TIP3 H137241 4.246 6.095 7.486 -0.7191 -0.7004 -1.0976 + 4894TIP3 H237242 4.342 6.020 7.397 1.9617 -0.5855 1.5388 + 4895TIP3 OH237243 4.299 1.807 9.381 0.2149 0.5549 -0.3841 + 4895TIP3 H137244 4.215 1.836 9.345 0.6926 1.2836 -0.9155 + 4895TIP3 H237245 4.336 1.884 9.422 0.9581 0.4198 -0.7787 + 4896TIP3 OH237246 5.567 5.006 8.789 -0.0993 0.4760 0.3144 + 4896TIP3 H137247 5.556 4.962 8.874 -1.0383 -2.3171 -1.1317 + 4896TIP3 H237248 5.659 5.029 8.786 -0.0329 0.5771 2.0509 + 4897TIP3 OH237249 2.667 0.393 1.950 0.1107 0.9468 -0.4084 + 4897TIP3 H137250 2.580 0.372 1.985 0.9687 -0.5258 1.0259 + 4897TIP3 H237251 2.708 0.446 2.019 0.2279 2.0066 -1.2651 + 4898TIP3 OH237252 3.985 0.970 0.208 0.6434 -0.0237 0.2322 + 4898TIP3 H137253 4.033 0.892 0.183 -0.3979 -0.6811 0.2411 + 4898TIP3 H237254 3.914 0.977 0.144 0.5692 0.7716 0.3835 + 4899TIP3 OH237255 5.615 0.273 8.066 0.5272 0.2824 0.2180 + 4899TIP3 H137256 5.594 0.196 8.118 1.2652 1.8186 3.0071 + 4899TIP3 H237257 5.706 0.260 8.038 0.8275 0.3474 1.1328 + 4900TIP3 OH237258 4.500 0.539 7.236 -0.6740 0.0157 -0.6554 + 4900TIP3 H137259 4.464 0.607 7.293 -1.9099 -2.2676 1.5291 + 4900TIP3 H237260 4.426 0.512 7.182 -0.5971 -0.5451 -0.4884 + 4901TIP3 OH237261 5.342 2.433 1.879 -0.3784 0.3214 0.2316 + 4901TIP3 H137262 5.428 2.396 1.902 0.4593 -0.0338 -3.0158 + 4901TIP3 H237263 5.285 2.406 1.951 2.1636 0.5774 2.5510 + 4902TIP3 OH237264 1.444 3.064 10.064 -0.3081 0.0731 -0.3938 + 4902TIP3 H137265 1.454 2.997 9.997 -0.2295 1.1743 -1.5209 + 4902TIP3 H237266 1.383 3.027 10.128 -0.7459 -0.8111 -1.3158 + 4903TIP3 OH237267 5.062 5.943 2.438 0.6515 -0.6262 -0.0908 + 4903TIP3 H137268 5.142 5.923 2.390 0.9390 1.3980 -0.5650 + 4903TIP3 H237269 4.997 5.881 2.405 1.7863 -1.6930 -0.3539 + 4904TIP3 OH237270 4.082 6.087 9.269 0.6848 -0.8854 -0.1707 + 4904TIP3 H137271 4.146 6.155 9.288 -0.3444 1.0515 -3.0292 + 4904TIP3 H237272 4.011 6.102 9.331 1.5718 -1.0784 0.9347 + 4905TIP3 OH237273 0.205 4.973 7.027 0.1398 -0.6523 0.3920 + 4905TIP3 H137274 0.153 4.988 7.107 -1.6321 -1.5454 -0.5322 + 4905TIP3 H237275 0.165 5.029 6.961 1.1563 -0.4439 -0.0676 + 4906TIP3 OH237276 4.741 2.997 2.863 -1.0728 -0.2503 0.4851 + 4906TIP3 H137277 4.760 3.073 2.808 -0.5437 -1.4384 -1.0375 + 4906TIP3 H237278 4.646 2.986 2.856 -1.5223 1.5199 2.5024 + 4907TIP3 OH237279 0.649 3.500 1.459 -0.3086 -0.1975 -0.4405 + 4907TIP3 H137280 0.712 3.485 1.530 1.0174 1.7780 -1.1054 + 4907TIP3 H237281 0.607 3.582 1.482 1.0230 1.1458 -2.4534 + 4908TIP3 OH237282 0.114 4.805 7.823 -0.5163 0.6630 -0.0032 + 4908TIP3 H137283 0.192 4.857 7.807 0.4724 -0.1948 1.7356 + 4908TIP3 H237284 0.048 4.868 7.854 -0.5057 1.3665 -1.3444 + 4909TIP3 OH237285 2.448 5.575 9.860 0.4798 0.1769 0.2141 + 4909TIP3 H137286 2.374 5.521 9.888 1.2781 -0.5259 1.0180 + 4909TIP3 H237287 2.408 5.657 9.832 -0.6258 -0.2858 0.3959 + 4910TIP3 OH237288 6.608 1.251 8.005 -0.0615 0.1590 -0.8237 + 4910TIP3 H137289 6.694 1.292 8.012 -0.3319 0.5705 0.5775 + 4910TIP3 H237290 6.615 1.171 8.057 -0.8913 0.9182 0.5477 + 4911TIP3 OH237291 3.401 6.549 2.140 0.0058 0.0327 0.7981 + 4911TIP3 H137292 3.407 6.602 2.061 0.6797 0.2705 1.0110 + 4911TIP3 H237293 3.463 6.478 2.126 0.4213 0.2954 1.2821 + 4912TIP3 OH237294 2.442 5.146 9.400 -0.3567 0.2897 0.3064 + 4912TIP3 H137295 2.363 5.122 9.352 -0.7058 2.3530 -0.2546 + 4912TIP3 H237296 2.511 5.093 9.361 -0.8575 1.0335 -1.6980 + 4913TIP3 OH237297 2.754 6.855 2.638 -0.2258 -0.2149 0.5037 + 4913TIP3 H137298 2.691 6.818 2.576 -0.0571 0.0155 0.1939 + 4913TIP3 H237299 2.700 6.890 2.709 -0.3487 -2.6733 1.7463 + 4914TIP3 OH237300 7.210 4.389 2.905 0.5823 -0.1266 -0.0661 + 4914TIP3 H137301 7.249 4.342 2.979 -0.7679 -2.2076 -0.5732 + 4914TIP3 H237302 7.266 4.367 2.831 -0.0863 -1.0900 -0.3164 + 4915TIP3 OH237303 3.522 3.814 9.501 0.6275 -0.3938 -0.4196 + 4915TIP3 H137304 3.541 3.907 9.491 -0.0031 -0.1517 0.4777 + 4915TIP3 H237305 3.444 3.800 9.447 -1.3611 0.3937 2.0685 + 4916TIP3 OH237306 6.570 1.231 2.458 0.0392 0.3816 1.2237 + 4916TIP3 H137307 6.641 1.195 2.406 1.5540 1.9986 2.0773 + 4916TIP3 H237308 6.578 1.188 2.543 -1.2699 -0.8730 0.7566 + 4917TIP3 OH237309 7.127 2.922 9.760 -1.0632 -0.2067 0.6398 + 4917TIP3 H137310 7.178 2.991 9.718 -2.9665 1.1957 0.4958 + 4917TIP3 H237311 7.184 2.845 9.759 1.2693 1.4388 1.1494 + 4918TIP3 OH237312 5.634 1.016 9.730 -0.4748 0.3130 -0.6073 + 4918TIP3 H137313 5.655 0.975 9.814 -1.2119 -0.4462 -0.7744 + 4918TIP3 H237314 5.661 1.107 9.740 0.8885 -0.1182 -0.0987 + 4919TIP3 OH237315 1.028 7.539 6.941 0.0676 0.3569 -1.0254 + 4919TIP3 H137316 0.942 7.575 6.922 -0.1082 0.7934 0.4835 + 4919TIP3 H237317 1.041 7.471 6.875 -1.5306 0.1273 -1.1307 + 4920TIP3 OH237318 5.901 6.518 9.914 -0.1210 0.0887 0.2543 + 4920TIP3 H137319 5.878 6.603 9.950 -0.6414 0.1068 -0.1184 + 4920TIP3 H237320 5.822 6.489 9.868 -0.6945 -1.5217 2.1149 + 4921TIP3 OH237321 3.237 6.435 7.659 0.2542 -0.4787 -0.6232 + 4921TIP3 H137322 3.329 6.459 7.645 0.0500 2.2561 1.8072 + 4921TIP3 H237323 3.235 6.396 7.746 -0.9959 0.7819 -0.0367 + 4922TIP3 OH237324 1.305 0.536 8.623 -0.2942 -0.0402 0.0834 + 4922TIP3 H137325 1.289 0.452 8.580 0.9232 -1.7744 2.7445 + 4922TIP3 H237326 1.389 0.524 8.667 -0.9147 1.9503 1.9583 + 4923TIP3 OH237327 1.636 1.796 7.944 0.1266 0.5501 0.5977 + 4923TIP3 H137328 1.562 1.777 7.886 -0.8956 1.0547 1.7064 + 4923TIP3 H237329 1.697 1.724 7.928 -0.8084 -0.1367 0.0025 + 4924TIP3 OH237330 3.334 1.050 0.799 0.3360 0.4187 -0.0695 + 4924TIP3 H137331 3.247 1.066 0.835 0.0241 -0.4485 -0.4147 + 4924TIP3 H237332 3.323 1.065 0.705 -0.0185 -1.8954 -0.4395 + 4925TIP3 OH237333 4.140 1.037 0.752 0.1571 -0.0526 -0.1265 + 4925TIP3 H137334 4.149 1.123 0.793 -0.1027 0.1222 -0.4400 + 4925TIP3 H237335 4.114 1.055 0.662 0.7652 -0.4394 -0.3822 + 4926TIP3 OH237336 5.246 4.743 8.669 -0.4126 0.8029 -0.2211 + 4926TIP3 H137337 5.226 4.675 8.604 -1.8946 0.1947 0.8040 + 4926TIP3 H237338 5.195 4.717 8.746 0.2151 2.2576 0.7163 + 4927TIP3 OH237339 3.227 0.038 7.565 -0.9448 0.3771 -0.1921 + 4927TIP3 H137340 3.149 0.025 7.511 0.5420 -1.6193 -2.0668 + 4927TIP3 H237341 3.253 0.129 7.548 -0.7273 -0.0653 -2.7401 + 4928TIP3 OH237342 5.453 1.718 7.591 0.6781 -0.0619 0.4398 + 4928TIP3 H137343 5.458 1.799 7.642 0.8224 0.0785 0.2059 + 4928TIP3 H237344 5.446 1.747 7.500 -1.8946 -0.2438 0.4846 + 4929TIP3 OH237345 2.026 5.115 2.930 0.1597 -0.9580 -0.1653 + 4929TIP3 H137346 1.972 5.038 2.944 -2.5766 0.4295 -2.1785 + 4929TIP3 H237347 1.985 5.184 2.982 2.6846 -0.7737 1.7979 + 4930TIP3 OH237348 5.264 0.979 1.947 -0.1566 -0.4140 0.0843 + 4930TIP3 H137349 5.320 0.948 2.017 -0.9735 -2.2934 -0.0212 + 4930TIP3 H237350 5.181 1.000 1.989 0.6035 2.6301 0.2877 + 4931TIP3 OH237351 2.073 1.709 7.493 0.5978 -0.0183 0.6668 + 4931TIP3 H137352 2.006 1.692 7.427 1.7934 -0.3482 -0.4932 + 4931TIP3 H237353 2.024 1.724 7.574 -0.8528 -0.4727 -0.1059 + 4932TIP3 OH237354 2.160 4.098 7.781 -0.2315 0.3305 0.4777 + 4932TIP3 H137355 2.213 4.090 7.702 0.1471 -1.9485 0.8999 + 4932TIP3 H237356 2.184 4.184 7.817 0.7971 0.7061 -0.9974 + 4933TIP3 OH237357 6.579 5.643 9.905 -0.4219 0.1589 0.3170 + 4933TIP3 H137358 6.502 5.681 9.862 -0.2200 0.7884 0.4946 + 4933TIP3 H237359 6.653 5.668 9.850 0.0030 2.0839 1.6384 + 4934TIP3 OH237360 4.652 4.058 9.523 -0.1802 -0.0259 -0.0818 + 4934TIP3 H137361 4.725 4.007 9.487 -1.2033 -1.7503 0.1779 + 4934TIP3 H237362 4.583 4.051 9.457 -0.9561 -0.4961 0.7607 + 4935TIP3 OH237363 5.760 0.108 1.269 0.0163 -0.0669 0.5063 + 4935TIP3 H137364 5.829 0.082 1.329 -0.2737 0.4196 1.0621 + 4935TIP3 H237365 5.771 0.203 1.260 0.3857 -0.2043 -0.6251 + 4936TIP3 OH237366 0.832 3.462 1.670 -0.6465 -0.1270 0.1963 + 4936TIP3 H137367 0.800 3.408 1.742 -0.2210 0.5272 0.8854 + 4936TIP3 H237368 0.919 3.429 1.650 -0.8421 -0.4375 -0.1613 + 4937TIP3 OH237369 3.122 2.634 1.290 -0.8779 0.6436 0.1411 + 4937TIP3 H137370 3.037 2.677 1.291 -1.3504 -0.2429 1.5564 + 4937TIP3 H237371 3.110 2.559 1.232 -1.2503 0.2018 0.7752 + 4938TIP3 OH237372 3.626 1.823 8.593 -0.3206 0.3140 0.1638 + 4938TIP3 H137373 3.687 1.764 8.549 0.6341 -0.7101 2.6804 + 4938TIP3 H237374 3.680 1.871 8.655 -1.7572 0.8599 1.0443 + 4939TIP3 OH237375 6.652 7.369 9.842 0.5789 -0.9343 0.0172 + 4939TIP3 H137376 6.584 7.436 9.844 2.1123 0.7323 2.3739 + 4939TIP3 H237377 6.707 7.392 9.767 -1.3523 -2.3216 -1.9291 + 4940TIP3 OH237378 6.508 6.794 1.141 -0.2568 -0.6627 -0.2968 + 4940TIP3 H137379 6.541 6.706 1.156 2.7547 0.7578 2.5539 + 4940TIP3 H237380 6.444 6.808 1.211 -1.7770 -0.9194 -1.5543 + 4941TIP3 OH237381 6.090 6.571 0.028 0.4582 -0.1823 0.2250 + 4941TIP3 H137382 6.185 6.561 0.025 0.5382 0.6739 -0.6454 + 4941TIP3 H237383 6.060 6.538 -0.057 0.1854 1.3574 -0.3081 + 4942TIP3 OH237384 4.550 3.440 2.382 -0.2390 0.2392 -0.0960 + 4942TIP3 H137385 4.607 3.402 2.449 1.1324 2.8075 0.3211 + 4942TIP3 H237386 4.551 3.534 2.399 -1.6812 0.7718 -2.3735 + 4943TIP3 OH237387 5.012 3.865 7.884 -0.4766 -0.0109 -0.0582 + 4943TIP3 H137388 5.008 3.835 7.975 1.1207 1.8857 0.6980 + 4943TIP3 H237389 4.953 3.941 7.881 -0.7066 -0.2066 -0.6980 + 4944TIP3 OH237390 5.140 2.566 3.088 -0.0823 -0.2356 0.1340 + 4944TIP3 H137391 5.171 2.478 3.066 0.0158 0.1415 -1.3135 + 4944TIP3 H237392 5.217 2.622 3.079 0.3247 -0.2153 2.8466 + 4945TIP3 OH237393 2.125 6.070 1.937 -0.5203 -0.1508 0.0165 + 4945TIP3 H137394 2.121 5.975 1.933 0.2980 -0.1567 -2.3675 + 4945TIP3 H237395 2.209 6.093 1.897 -1.5359 1.6188 -1.2705 + 4946TIP3 OH237396 5.698 1.046 7.826 -0.3061 0.5023 -0.4781 + 4946TIP3 H137397 5.731 1.116 7.770 -0.1019 1.1344 0.4052 + 4946TIP3 H237398 5.614 1.080 7.860 0.4253 0.9129 1.0085 + 4947TIP3 OH237399 4.539 6.387 7.315 0.3393 -0.1938 0.2406 + 4947TIP3 H137400 4.464 6.442 7.292 -1.3658 -2.5259 -0.1589 + 4947TIP3 H237401 4.589 6.381 7.234 0.4529 0.6305 0.2452 + 4948TIP3 OH237402 1.972 5.973 1.635 0.7188 0.0709 0.0351 + 4948TIP3 H137403 1.930 6.049 1.595 2.2715 0.6157 -0.6378 + 4948TIP3 H237404 2.065 5.986 1.619 1.0762 -1.6392 0.5204 + 4949TIP3 OH237405 2.569 6.600 8.308 0.4219 0.2660 0.5571 + 4949TIP3 H137406 2.492 6.637 8.265 0.4222 0.1950 0.4958 + 4949TIP3 H237407 2.636 6.600 8.240 0.0475 -1.0936 0.1686 + 4950TIP3 OH237408 2.291 3.875 9.675 -0.0187 0.1727 0.1424 + 4950TIP3 H137409 2.247 3.925 9.607 -1.3490 -1.0982 0.0109 + 4950TIP3 H237410 2.223 3.856 9.740 0.9547 0.3893 1.2785 + 4951TIP3 OH237411 6.605 1.494 2.357 1.0703 0.0143 -0.0166 + 4951TIP3 H137412 6.568 1.406 2.345 1.5638 -0.3042 0.7520 + 4951TIP3 H237413 6.634 1.519 2.269 1.2591 -0.7430 -0.1832 + 4952TIP3 OH237414 1.123 2.612 6.757 0.9807 0.1069 -0.3362 + 4952TIP3 H137415 1.158 2.700 6.745 -1.8116 1.5040 0.9912 + 4952TIP3 H237416 1.153 2.564 6.679 0.1271 3.0699 -2.6673 + 4953TIP3 OH237417 1.262 5.370 8.435 0.2185 -0.1989 0.4395 + 4953TIP3 H137418 1.250 5.408 8.347 4.4024 -0.1012 -0.3049 + 4953TIP3 H237419 1.265 5.447 8.493 -0.0413 -0.0685 0.2840 + 4954TIP3 OH237420 0.150 6.984 3.214 -0.3065 -0.7733 -0.8128 + 4954TIP3 H137421 0.200 6.917 3.167 0.3411 -0.8058 -0.0941 + 4954TIP3 H237422 0.063 6.947 3.225 -0.0986 -1.2800 -0.8748 + 4955TIP3 OH237423 3.470 4.059 1.072 0.2319 0.2570 -0.0731 + 4955TIP3 H137424 3.537 4.110 1.116 -1.4034 1.9841 0.5652 + 4955TIP3 H237425 3.441 3.995 1.137 0.1042 0.6153 0.2223 + 4956TIP3 OH237426 4.753 4.829 9.563 -0.3347 -0.6058 -0.5661 + 4956TIP3 H137427 4.829 4.799 9.514 0.5192 1.8101 -0.8737 + 4956TIP3 H237428 4.709 4.889 9.503 -0.5012 0.7239 0.8334 + 4957TIP3 OH237429 6.014 5.707 1.280 1.6039 -0.0360 -0.5959 + 4957TIP3 H137430 6.049 5.636 1.334 0.8277 -1.2931 -1.6997 + 4957TIP3 H237431 5.972 5.663 1.206 -1.9149 1.3576 0.3660 + 4958TIP3 OH237432 7.155 3.345 8.538 -0.1039 -0.1838 -0.2389 + 4958TIP3 H137433 7.136 3.393 8.458 0.7777 -3.6403 -2.7523 + 4958TIP3 H237434 7.078 3.290 8.552 0.9062 -1.7149 -0.4607 + 4959TIP3 OH237435 6.804 3.265 9.167 0.6186 -0.2539 0.1264 + 4959TIP3 H137436 6.853 3.248 9.248 0.4824 -0.3171 0.1951 + 4959TIP3 H237437 6.810 3.360 9.155 0.2940 -0.1977 0.4265 + 4960TIP3 OH237438 2.283 6.600 2.194 0.0710 -0.2405 -0.0831 + 4960TIP3 H137439 2.218 6.600 2.265 -0.0610 2.1670 -0.1031 + 4960TIP3 H237440 2.309 6.509 2.185 -1.0706 -0.8420 1.9940 + 4961TIP3 OH237441 1.272 0.696 9.278 0.3522 -0.3908 -0.3712 + 4961TIP3 H137442 1.257 0.771 9.221 0.1468 0.1245 0.3380 + 4961TIP3 H237443 1.191 0.687 9.328 1.5065 1.0334 1.9383 + 4962TIP3 OH237444 5.531 5.383 9.947 0.0201 -0.1186 -0.1643 + 4962TIP3 H137445 5.510 5.452 10.010 -1.4473 0.8536 -1.6344 + 4962TIP3 H237446 5.550 5.430 9.865 -0.0462 -1.4110 -0.9459 + 4963TIP3 OH237447 2.907 0.232 7.237 0.5851 0.3422 0.2712 + 4963TIP3 H137448 2.891 0.148 7.194 1.7467 -0.3866 1.2113 + 4963TIP3 H237449 2.819 0.263 7.261 0.2203 -1.5135 1.5652 + 4964TIP3 OH237450 7.109 5.900 7.124 0.5326 0.4195 -0.1723 + 4964TIP3 H137451 7.082 5.984 7.161 1.3162 -0.1200 1.7467 + 4964TIP3 H237452 7.201 5.892 7.148 0.9016 -0.2780 -1.7408 + 4965TIP3 OH237453 1.567 3.676 1.524 0.1384 -0.0884 0.0680 + 4965TIP3 H137454 1.535 3.762 1.550 -2.6909 -0.9541 -0.1351 + 4965TIP3 H237455 1.630 3.652 1.591 -1.2165 0.9528 1.7986 + 4966TIP3 OH237456 2.200 0.903 1.285 0.1124 0.0818 0.2114 + 4966TIP3 H137457 2.163 0.825 1.243 0.0251 0.3868 -0.2803 + 4966TIP3 H237458 2.224 0.873 1.373 0.3152 -0.5672 -0.0568 + 4967TIP3 OH237459 0.148 4.142 7.792 0.4917 0.4942 0.2303 + 4967TIP3 H137460 0.122 4.053 7.768 -1.3576 1.4073 -1.4204 + 4967TIP3 H237461 0.243 4.140 7.793 0.5796 -0.9153 -2.3404 + 4968TIP3 OH237462 7.090 5.580 0.654 0.0570 -0.1459 -0.0484 + 4968TIP3 H137463 7.110 5.634 0.731 -1.7854 -0.7759 0.9290 + 4968TIP3 H237464 7.017 5.524 0.682 0.6470 -1.8001 -1.6366 + 4969TIP3 OH237465 5.946 2.696 0.935 -0.0997 0.8078 -0.5464 + 4969TIP3 H137466 6.027 2.648 0.918 -0.7838 -0.9398 0.8167 + 4969TIP3 H237467 5.886 2.666 0.868 -0.5909 -0.4895 0.4293 + 4970TIP3 OH237468 6.505 1.858 7.565 -0.6791 -0.3892 0.2112 + 4970TIP3 H137469 6.481 1.781 7.515 -2.0412 0.5990 -0.7278 + 4970TIP3 H237470 6.514 1.928 7.500 -1.6205 0.7223 1.2066 + 4971TIP3 OH237471 3.481 1.192 1.381 0.1712 0.0233 -0.1624 + 4971TIP3 H137472 3.572 1.222 1.370 0.5952 -0.4752 1.7313 + 4971TIP3 H237473 3.480 1.105 1.341 0.8201 -0.4107 0.7350 + 4972TIP3 OH237474 2.257 0.176 1.198 -0.4670 0.2885 -0.0392 + 4972TIP3 H137475 2.219 0.147 1.281 -0.9070 -0.1112 -0.3746 + 4972TIP3 H237476 2.209 0.255 1.177 1.1535 1.6800 1.1878 + 4973TIP3 OH237477 5.800 1.054 0.783 0.0037 -0.2519 0.7753 + 4973TIP3 H137478 5.804 0.992 0.855 1.0586 0.1267 1.0716 + 4973TIP3 H237479 5.727 1.112 0.805 0.1960 -0.2562 1.4478 + 4974TIP3 OH237480 1.747 0.686 2.425 0.2345 0.2040 0.2149 + 4974TIP3 H137481 1.697 0.766 2.406 1.2624 0.8142 0.0330 + 4974TIP3 H237482 1.688 0.634 2.479 -0.7867 0.6923 -0.3997 + 4975TIP3 OH237483 1.748 1.265 7.473 0.2340 -0.0161 -0.6638 + 4975TIP3 H137484 1.700 1.324 7.415 2.1220 -0.4507 -2.8648 + 4975TIP3 H237485 1.837 1.265 7.438 1.9255 0.7419 3.1718 + 4976TIP3 OH237486 0.632 0.004 0.165 0.3554 -0.0141 0.3439 + 4976TIP3 H137487 0.699 -0.015 0.099 -0.0714 -0.6954 0.0991 + 4976TIP3 H237488 0.657 -0.049 0.241 1.2939 1.3619 1.0492 + 4977TIP3 OH237489 4.140 1.751 1.143 0.6895 0.6391 0.4675 + 4977TIP3 H137490 4.050 1.746 1.112 0.7589 -0.0704 0.3698 + 4977TIP3 H237491 4.156 1.667 1.186 1.0679 1.0503 1.1439 + 4978TIP3 OH237492 5.494 1.816 7.929 0.2856 -0.1253 0.3310 + 4978TIP3 H137493 5.425 1.839 7.866 0.7109 2.7150 0.7885 + 4978TIP3 H237494 5.456 1.836 8.014 2.0343 3.0509 0.5333 + 4979TIP3 OH237495 3.743 2.990 1.436 -0.0609 -0.4693 -0.3855 + 4979TIP3 H137496 3.727 2.967 1.527 0.2765 -1.4047 -0.5568 + 4979TIP3 H237497 3.661 2.971 1.391 0.5872 -2.5758 -0.7513 + 4980TIP3 OH237498 1.456 6.144 0.181 -0.4693 -0.1172 0.2029 + 4980TIP3 H137499 1.540 6.157 0.225 -0.7148 2.2897 0.1116 + 4980TIP3 H237500 1.392 6.136 0.252 -0.2054 -1.9609 0.2723 + 4981TIP3 OH237501 2.061 6.272 1.744 0.1359 0.5538 -0.1937 + 4981TIP3 H137502 2.064 6.192 1.797 0.6446 -0.2348 -1.3722 + 4981TIP3 H237503 2.089 6.341 1.804 0.2974 -0.2412 0.6788 + 4982TIP3 OH237504 7.077 3.201 1.558 -0.2386 -0.2448 0.3710 + 4982TIP3 H137505 7.105 3.129 1.615 -1.7018 -1.9200 -0.9271 + 4982TIP3 H237506 6.987 3.218 1.584 -0.2865 0.3187 -0.1488 + 4983TIP3 OH237507 6.468 3.689 2.946 0.1817 0.4439 -0.5798 + 4983TIP3 H137508 6.529 3.746 2.898 2.1327 -0.8956 0.1494 + 4983TIP3 H237509 6.476 3.718 3.037 -0.8749 0.7415 -0.5768 + 4984TIP3 OH237510 0.590 1.964 0.096 -0.0644 0.4594 -0.1539 + 4984TIP3 H137511 0.534 2.039 0.115 1.2698 1.0532 1.7902 + 4984TIP3 H237512 0.599 1.919 0.180 1.7825 -0.0007 -0.5495 + 4985TIP3 OH237513 4.813 1.665 8.796 -0.3415 -0.0546 0.5002 + 4985TIP3 H137514 4.823 1.747 8.746 2.4814 0.3809 1.6258 + 4985TIP3 H237515 4.719 1.661 8.814 -1.0327 1.3552 -2.1214 + 4986TIP3 OH237516 7.263 4.300 3.165 0.0389 0.4221 0.1105 + 4986TIP3 H137517 7.233 4.389 3.187 1.7743 1.5295 -1.6884 + 4986TIP3 H237518 7.186 4.245 3.179 -1.1412 2.2190 1.1351 + 4987TIP3 OH237519 4.837 5.233 8.065 0.1365 0.0340 0.5215 + 4987TIP3 H137520 4.850 5.260 8.155 -0.2072 -0.9788 0.8975 + 4987TIP3 H237521 4.774 5.296 8.029 2.6586 2.4271 -0.0486 + 4988TIP3 OH237522 5.310 1.681 0.106 0.3831 -0.5747 0.6460 + 4988TIP3 H137523 5.226 1.644 0.132 0.1937 -0.7416 -0.1764 + 4988TIP3 H237524 5.294 1.775 0.098 -0.0281 -0.7345 -0.6012 + 4989TIP3 OH237525 5.163 1.355 7.942 0.4138 -0.2103 -0.1683 + 4989TIP3 H137526 5.130 1.328 7.856 1.9370 -0.2824 -0.7637 + 4989TIP3 H237527 5.200 1.442 7.927 -2.0034 1.1570 1.1271 + 4990TIP3 OH237528 5.266 1.499 7.524 0.6901 0.1599 -0.0584 + 4990TIP3 H137529 5.246 1.533 7.436 1.7519 -0.0120 -0.3863 + 4990TIP3 H237530 5.308 1.573 7.569 0.1813 0.2351 0.2982 + 4991TIP3 OH237531 4.912 3.692 2.225 -0.4887 0.3196 0.0200 + 4991TIP3 H137532 4.898 3.743 2.145 -0.4591 -1.2168 -0.9952 + 4991TIP3 H237533 4.935 3.605 2.194 -2.8848 -1.0066 1.6668 + 4992TIP3 OH237534 0.231 4.645 10.077 -0.0275 -0.2513 -0.5751 + 4992TIP3 H137535 0.142 4.643 10.040 -2.0068 0.4111 3.6125 + 4992TIP3 H237536 0.220 4.616 10.167 3.4121 3.2157 1.2435 + 4993TIP3 OH237537 5.994 4.414 2.531 1.0408 0.3864 0.0896 + 4993TIP3 H137538 5.989 4.330 2.486 2.4124 0.9250 -1.1197 + 4993TIP3 H237539 6.005 4.391 2.624 -0.1283 -0.7273 -0.0132 + 4994TIP3 OH237540 7.135 7.400 8.047 -0.1322 0.8393 -0.3793 + 4994TIP3 H137541 7.176 7.313 8.050 0.2378 1.0333 0.6439 + 4994TIP3 H237542 7.194 7.452 7.993 -0.2729 0.5021 -0.8681 + 4995TIP3 OH237543 0.371 0.716 2.496 0.2211 -0.2528 -0.6368 + 4995TIP3 H137544 0.346 0.624 2.508 -0.0470 -0.3105 -1.5727 + 4995TIP3 H237545 0.333 0.761 2.572 0.5831 -0.9479 -0.0308 + 4996TIP3 OH237546 4.316 6.272 9.309 -0.5616 0.9768 -0.1466 + 4996TIP3 H137547 4.299 6.361 9.340 0.5941 1.5803 -1.1687 + 4996TIP3 H237548 4.318 6.280 9.214 0.5429 0.0657 -0.2161 + 4997TIP3 OH237549 4.041 5.136 0.781 -0.4392 -0.1924 -0.9440 + 4997TIP3 H137550 4.048 5.098 0.868 -0.7113 0.5461 -0.5953 + 4997TIP3 H237551 4.111 5.093 0.730 0.1985 -0.0861 -0.1695 + 4998TIP3 OH237552 6.494 4.846 8.954 0.0495 -0.3572 -0.4180 + 4998TIP3 H137553 6.440 4.898 8.895 0.2302 0.3433 0.0199 + 4998TIP3 H237554 6.582 4.849 8.915 0.7348 2.1660 1.1044 + 4999TIP3 OH237555 6.260 2.335 7.027 -0.0675 -0.4112 -0.6673 + 4999TIP3 H137556 6.188 2.273 7.036 -0.0355 -0.2509 1.3020 + 4999TIP3 H237557 6.339 2.282 7.036 0.0036 -0.3439 -0.9044 + 5000TIP3 OH237558 6.100 5.103 1.528 -0.3554 0.1761 0.1899 + 5000TIP3 H137559 6.150 5.176 1.491 0.4755 -0.1601 0.6089 + 5000TIP3 H237560 6.008 5.128 1.517 -0.0840 1.3675 0.4857 + 5001TIP3 OH237561 7.460 4.089 2.655 0.2563 -0.2031 -0.4941 + 5001TIP3 H137562 7.487 4.080 2.563 1.8111 -2.5126 0.0909 + 5001TIP3 H237563 7.536 4.060 2.705 -1.1395 -0.6393 1.4894 + 5002TIP3 OH237564 6.217 6.266 1.693 0.9553 0.1691 -0.0777 + 5002TIP3 H137565 6.191 6.187 1.741 -2.2076 -0.1145 -1.9904 + 5002TIP3 H237566 6.205 6.337 1.756 -2.6966 -0.2345 -0.1381 + 5003TIP3 OH237567 1.559 2.473 8.776 0.2152 0.1504 0.2547 + 5003TIP3 H137568 1.562 2.530 8.852 0.5478 -0.8470 1.0106 + 5003TIP3 H237569 1.651 2.464 8.750 0.3891 -1.5118 1.2957 + 5004TIP3 OH237570 7.312 1.941 1.178 -0.1507 0.7537 0.1413 + 5004TIP3 H137571 7.250 1.913 1.245 -0.9046 -0.2972 -0.9587 + 5004TIP3 H237572 7.396 1.903 1.205 -0.4349 0.3753 0.5033 + 5005TIP3 OH237573 1.093 6.843 0.208 -0.3452 -0.3420 -0.1236 + 5005TIP3 H137574 0.998 6.840 0.222 -0.1953 0.9085 1.4672 + 5005TIP3 H237575 1.125 6.761 0.246 -0.6391 0.0607 1.0531 + 5006TIP3 OH237576 1.444 4.709 9.548 -0.4836 0.3152 0.0670 + 5006TIP3 H137577 1.382 4.636 9.559 -0.5978 0.5312 0.9255 + 5006TIP3 H237578 1.434 4.736 9.457 -0.4759 -0.7151 -0.2516 + 5007TIP3 OH237579 3.296 4.435 7.279 0.1198 0.3625 -0.4090 + 5007TIP3 H137580 3.304 4.389 7.363 -1.7304 -0.3756 -0.5913 + 5007TIP3 H237581 3.377 4.414 7.233 2.2207 2.5237 1.9390 + 5008TIP3 OH237582 5.253 0.354 2.528 0.1152 0.0480 0.2420 + 5008TIP3 H137583 5.224 0.445 2.522 1.1481 0.3490 -0.5248 + 5008TIP3 H237584 5.224 0.325 2.614 -5.0012 -0.6434 -1.3370 + 5009TIP3 OH237585 5.116 2.027 8.273 -0.0313 0.1036 0.6165 + 5009TIP3 H137586 5.154 2.114 8.284 -0.2511 0.4396 -1.0565 + 5009TIP3 H237587 5.030 2.043 8.235 -0.1472 -0.8294 0.4579 + 5010TIP3 OH237588 2.825 4.912 0.974 0.3831 0.1087 -0.0941 + 5010TIP3 H137589 2.852 4.830 1.014 -1.5315 0.2564 1.6465 + 5010TIP3 H237590 2.756 4.888 0.912 2.3620 0.0531 -2.4440 + 5011TIP3 OH237591 4.542 3.788 9.168 -0.4494 0.6249 -0.0819 + 5011TIP3 H137592 4.636 3.793 9.185 0.2715 -3.0039 -2.0043 + 5011TIP3 H237593 4.514 3.707 9.209 -2.6334 1.2382 -0.2202 + 5012TIP3 OH237594 0.117 3.412 0.866 -0.4760 -0.0283 0.4359 + 5012TIP3 H137595 0.169 3.448 0.794 1.1747 -0.4026 1.3995 + 5012TIP3 H237596 0.173 3.420 0.943 -0.9735 -2.4460 1.1382 + 5013TIP3 OH237597 1.049 0.537 7.709 0.0545 -0.1704 0.5813 + 5013TIP3 H137598 1.045 0.627 7.677 0.5749 0.4469 2.1449 + 5013TIP3 H237599 1.094 0.488 7.640 -2.1411 0.2709 -1.2654 + 5014TIP3 OH237600 7.128 7.031 2.345 0.1224 -0.0624 0.2889 + 5014TIP3 H137601 7.124 7.124 2.368 0.9619 -0.1616 0.8661 + 5014TIP3 H237602 7.148 7.030 2.252 -1.9174 0.3331 -0.2153 + 5015TIP3 OH237603 1.635 1.314 8.987 -0.1445 0.2542 -0.0426 + 5015TIP3 H137604 1.623 1.219 8.981 -2.1258 0.4563 -0.0787 + 5015TIP3 H237605 1.707 1.325 9.049 -0.5595 -1.2601 0.7748 + 5016TIP3 OH237606 5.995 2.436 7.254 0.2975 0.2769 -0.1690 + 5016TIP3 H137607 5.987 2.347 7.218 1.6859 -0.1751 0.5617 + 5016TIP3 H237608 5.952 2.492 7.189 -0.1657 -0.8730 -0.8861 + 5017TIP3 OH237609 7.288 3.819 1.790 0.3769 0.1678 -0.0883 + 5017TIP3 H137610 7.381 3.822 1.771 0.8563 0.9864 2.0374 + 5017TIP3 H237611 7.251 3.762 1.723 2.6544 -1.5668 0.0210 + 5018TIP3 OH237612 6.787 1.861 2.580 0.3357 -0.2761 -0.3864 + 5018TIP3 H137613 6.744 1.939 2.613 -2.6416 0.4862 -5.0108 + 5018TIP3 H237614 6.741 1.788 2.621 -0.8025 0.5220 -0.2170 + 5019TIP3 OH237615 0.592 7.205 2.895 -0.2578 0.1357 0.1455 + 5019TIP3 H137616 0.573 7.276 2.957 -1.3368 -0.9036 1.0643 + 5019TIP3 H237617 0.600 7.127 2.950 1.9225 -0.3365 -0.7351 + 5020TIP3 OH237618 5.832 0.170 8.493 -0.1658 0.4281 0.0974 + 5020TIP3 H137619 5.834 0.226 8.571 3.6998 0.9627 -0.2023 + 5020TIP3 H237620 5.855 0.228 8.421 -1.1775 -0.5773 -1.0793 + 5021TIP3 OH237621 5.575 6.096 3.492 -0.5375 -0.2500 -0.1054 + 5021TIP3 H137622 5.645 6.155 3.466 0.1320 -0.9398 0.0828 + 5021TIP3 H237623 5.596 6.013 3.449 0.0340 -1.1270 1.7621 + 5022TIP3 OH237624 2.724 6.028 8.231 -0.2370 -0.3977 -0.0864 + 5022TIP3 H137625 2.670 6.014 8.154 0.0950 -0.7359 -0.2606 + 5022TIP3 H237626 2.726 6.123 8.242 1.8162 -0.1268 -2.0258 + 5023TIP3 OH237627 1.090 0.184 0.259 0.3405 -0.4665 -0.0849 + 5023TIP3 H137628 1.028 0.241 0.213 -0.7369 -1.1980 0.4020 + 5023TIP3 H237629 1.063 0.095 0.234 0.9230 -0.8072 0.4798 + 5024TIP3 OH237630 6.399 1.233 8.799 0.4705 0.3424 -0.1858 + 5024TIP3 H137631 6.320 1.188 8.830 1.8326 -1.3706 1.0127 + 5024TIP3 H237632 6.426 1.184 8.722 1.8445 -0.8646 0.9994 + 5025TIP3 OH237633 0.227 2.904 1.841 0.1328 0.7491 0.7793 + 5025TIP3 H137634 0.249 2.979 1.896 3.2911 1.2452 -0.9122 + 5025TIP3 H237635 0.230 2.938 1.752 -1.1839 -0.8191 0.0953 + 5026TIP3 OH237636 2.846 0.887 6.742 0.4550 0.3319 0.1023 + 5026TIP3 H137637 2.891 0.840 6.672 0.6946 0.2292 0.3262 + 5026TIP3 H237638 2.915 0.932 6.790 0.3814 -0.1979 0.7269 + 5027TIP3 OH237639 2.266 4.974 7.075 0.3946 -0.6222 -0.8090 + 5027TIP3 H137640 2.357 5.003 7.067 -0.1123 0.7609 -2.2973 + 5027TIP3 H237641 2.247 4.932 6.991 -0.0755 -1.8083 -0.1375 + 5028TIP3 OH237642 0.984 6.251 1.450 -0.1469 -0.6410 0.2035 + 5028TIP3 H137643 1.067 6.230 1.493 -0.9589 -1.0537 1.6196 + 5028TIP3 H237644 1.003 6.246 1.356 1.6597 0.2068 0.4890 + 5029TIP3 OH237645 6.940 5.871 1.122 0.6786 0.2658 -0.0968 + 5029TIP3 H137646 6.952 5.957 1.082 -2.5342 0.8372 -0.1383 + 5029TIP3 H237647 6.915 5.889 1.212 -2.5377 -0.3095 -0.7272 + 5030TIP3 OH237648 3.087 7.156 0.420 1.2855 -0.9062 -0.4897 + 5030TIP3 H137649 3.069 7.066 0.394 0.7906 -0.5197 -1.5018 + 5030TIP3 H237650 3.044 7.165 0.505 -0.4407 -1.0200 -1.3126 + 5031TIP3 OH237651 6.358 5.483 0.593 0.0052 -0.0858 0.0538 + 5031TIP3 H137652 6.280 5.428 0.585 0.4074 -0.7041 0.3433 + 5031TIP3 H237653 6.326 5.564 0.633 -0.5884 -0.1137 -0.3572 + 5032TIP3 OH237654 5.077 6.197 8.047 -0.1250 -0.1485 -0.5512 + 5032TIP3 H137655 5.072 6.125 7.983 -0.9663 0.1261 -0.8034 + 5032TIP3 H237656 5.124 6.159 8.122 -1.1940 -1.1896 -0.3799 + 5033TIP3 OH237657 3.503 2.859 1.344 0.5101 -0.1351 -0.5677 + 5033TIP3 H137658 3.444 2.800 1.299 1.3560 -0.7485 -0.8936 + 5033TIP3 H237659 3.545 2.805 1.411 1.8069 -0.1018 -1.3231 + 5034TIP3 OH237660 1.801 4.797 0.609 -0.0969 0.3146 0.0677 + 5034TIP3 H137661 1.806 4.777 0.702 -0.0519 -0.0602 -0.0139 + 5034TIP3 H237662 1.767 4.887 0.605 0.6978 0.6354 0.4608 + 5035TIP3 OH237663 6.993 6.630 1.881 0.1009 0.1285 0.0802 + 5035TIP3 H137664 7.003 6.724 1.871 1.4197 0.2223 1.8122 + 5035TIP3 H237665 6.972 6.598 1.793 0.9643 1.8692 -0.7913 + 5036TIP3 OH237666 5.913 5.780 2.599 -0.6032 -0.3423 -0.1541 + 5036TIP3 H137667 5.957 5.861 2.623 -2.1583 0.7282 -0.8151 + 5036TIP3 H237668 5.946 5.715 2.661 1.1550 0.6225 -0.0284 + 5037TIP3 OH237669 1.649 3.655 1.965 -0.4003 -0.0754 -0.0319 + 5037TIP3 H137670 1.590 3.717 2.007 -0.4293 -1.4548 2.1818 + 5037TIP3 H237671 1.734 3.673 2.005 -0.8394 -2.8615 2.5504 + 5038TIP3 OH237672 6.342 3.141 0.746 0.7026 0.3939 -0.0454 + 5038TIP3 H137673 6.434 3.143 0.717 0.3699 0.3088 -1.1551 + 5038TIP3 H237674 6.293 3.179 0.673 0.0314 2.3676 1.3447 + 5039TIP3 OH237675 1.859 3.080 7.681 0.6162 0.1081 0.0697 + 5039TIP3 H137676 1.935 3.047 7.632 1.6320 -0.7297 2.1145 + 5039TIP3 H237677 1.831 3.007 7.735 0.9878 1.6315 2.4523 + 5040TIP3 OH237678 6.275 0.866 1.833 0.6891 -0.1074 -0.2885 + 5040TIP3 H137679 6.280 0.962 1.838 0.1481 -0.0711 -0.3801 + 5040TIP3 H237680 6.342 0.842 1.770 1.6006 0.1189 0.5701 + 5041TIP3 OH237681 5.402 3.630 0.603 -0.4335 0.7775 -0.2038 + 5041TIP3 H137682 5.398 3.539 0.633 0.6271 0.6162 -0.4944 + 5041TIP3 H237683 5.390 3.625 0.508 -2.6193 1.1766 0.0154 + 5042TIP3 OH237684 7.476 3.249 0.987 -0.5048 -0.2166 0.1111 + 5042TIP3 H137685 7.488 3.283 1.076 1.4837 -4.3502 1.6805 + 5042TIP3 H237686 7.553 3.279 0.940 -0.5902 0.4015 0.3579 + 5043TIP3 OH237687 5.730 3.030 1.313 -0.2997 0.3649 -0.0196 + 5043TIP3 H137688 5.683 3.104 1.276 -0.7843 -0.6869 -1.6088 + 5043TIP3 H237689 5.681 3.007 1.392 -1.2597 0.5570 -0.5471 + 5044TIP3 OH237690 6.657 7.461 1.272 0.6027 0.3483 0.8113 + 5044TIP3 H137691 6.608 7.538 1.298 -1.2302 -0.4240 -0.1801 + 5044TIP3 H237692 6.610 7.388 1.312 -0.5029 -0.6013 -1.9825 + 5045TIP3 OH237693 6.156 6.071 2.156 -0.4935 -0.6980 -0.2560 + 5045TIP3 H137694 6.070 6.052 2.193 -0.8177 -0.5366 -0.9243 + 5045TIP3 H237695 6.171 6.163 2.178 0.2008 -1.1315 1.2204 + 5046TIP3 OH237696 4.274 4.527 2.372 -0.0904 -0.3118 -0.6012 + 5046TIP3 H137697 4.233 4.441 2.376 -0.9186 0.0502 -1.0424 + 5046TIP3 H237698 4.205 4.588 2.400 1.1383 0.0343 1.9741 + 5047TIP3 OH237699 3.674 2.796 0.970 0.3941 -0.5888 0.6747 + 5047TIP3 H137700 3.634 2.878 1.000 0.0103 -1.2655 2.1160 + 5047TIP3 H237701 3.767 2.815 0.963 0.5504 -0.4545 2.6538 + 5048TIP3 OH237702 7.234 1.010 1.343 -0.1650 0.1641 0.6852 + 5048TIP3 H137703 7.186 1.066 1.404 0.4348 -0.1002 1.4098 + 5048TIP3 H237704 7.174 0.939 1.323 -0.8021 0.8630 0.0315 + 5049TIP3 OH237705 6.029 2.676 0.217 -0.0411 0.1355 -0.0308 + 5049TIP3 H137706 6.091 2.731 0.265 0.2482 0.4038 -0.6995 + 5049TIP3 H237707 5.943 2.705 0.248 0.1143 0.8831 -0.2772 + 5050TIP3 OH237708 3.563 1.942 1.394 0.4858 -0.2198 0.2091 + 5050TIP3 H137709 3.565 1.852 1.360 1.4710 0.4990 -1.7889 + 5050TIP3 H237710 3.645 1.981 1.363 -0.3951 1.6902 0.1672 + 5051TIP3 OH237711 3.144 6.388 8.238 0.3401 1.3765 0.2984 + 5051TIP3 H137712 3.154 6.419 8.328 0.1773 0.4403 0.6484 + 5051TIP3 H237713 3.232 6.357 8.214 -0.3621 -2.1413 1.6020 + 5052TIP3 OH237714 3.459 5.099 9.171 0.2618 0.3616 -0.2252 + 5052TIP3 H137715 3.419 5.151 9.101 1.0647 1.9441 0.4374 + 5052TIP3 H237716 3.500 5.164 9.228 1.2847 -1.0160 0.6650 + 5053TIP3 OH237717 2.054 1.862 0.061 0.1680 0.2530 0.6016 + 5053TIP3 H137718 2.030 1.785 0.011 3.2718 1.9216 -4.1798 + 5053TIP3 H237719 1.978 1.920 0.054 0.0808 -0.0346 -1.3609 + 5054TIP3 OH237720 2.871 4.331 1.636 0.1784 -0.6203 -0.0322 + 5054TIP3 H137721 2.858 4.252 1.583 -2.2251 -1.0508 1.0683 + 5054TIP3 H237722 2.797 4.332 1.697 1.8450 0.8250 2.1289 + 5055TIP3 OH237723 5.068 4.685 1.321 0.0261 -0.0949 0.2955 + 5055TIP3 H137724 5.042 4.714 1.409 1.2390 0.4597 0.4865 + 5055TIP3 H237725 5.119 4.606 1.336 -0.3436 -0.3903 0.0256 + 5056TIP3 OH237726 1.440 3.400 7.047 0.2431 0.3434 0.2810 + 5056TIP3 H137727 1.349 3.375 7.033 -0.0415 1.6429 -0.3223 + 5056TIP3 H237728 1.485 3.375 6.966 -0.1363 2.1123 -0.5181 + 5057TIP3 OH237729 0.016 2.874 6.932 1.1075 0.2914 -0.1636 + 5057TIP3 H137730 -0.057 2.820 6.901 0.0835 2.1630 -1.2637 + 5057TIP3 H237731 0.083 2.812 6.959 -0.4337 -1.4994 -0.2507 + 5058TIP3 OH237732 4.277 5.475 7.169 0.3287 0.7437 -0.1307 + 5058TIP3 H137733 4.310 5.559 7.139 2.2964 -0.4414 -1.5839 + 5058TIP3 H237734 4.311 5.412 7.105 -0.3929 -1.2351 1.3308 + 5059TIP3 OH237735 6.148 2.965 3.384 -0.2754 -0.8859 0.5117 + 5059TIP3 H137736 6.183 2.966 3.294 -0.6416 -0.0072 0.3683 + 5059TIP3 H237737 6.068 3.016 3.379 -1.7509 -3.0421 0.8046 + 5060TIP3 OH237738 4.692 4.533 9.054 0.0363 0.1726 -0.1591 + 5060TIP3 H137739 4.619 4.592 9.039 -1.6654 -1.3961 1.3528 + 5060TIP3 H237740 4.699 4.483 8.973 -0.2637 0.6668 -0.4931 + 5061TIP3 OH237741 7.456 0.439 0.622 0.1795 -0.6062 -0.0755 + 5061TIP3 H137742 7.393 0.373 0.650 -1.0118 1.1462 1.5853 + 5061TIP3 H237743 7.403 0.507 0.581 1.1827 0.1158 -0.2076 + 5062TIP3 OH237744 2.179 1.618 1.743 -0.5042 -0.2948 0.4300 + 5062TIP3 H137745 2.125 1.557 1.793 -0.2074 -0.0905 1.0171 + 5062TIP3 H237746 2.118 1.684 1.711 -0.5129 0.2927 1.6371 + 5063TIP3 OH237747 6.661 1.300 3.191 0.0261 0.0984 0.3132 + 5063TIP3 H137748 6.619 1.348 3.119 1.1866 0.0876 -0.4169 + 5063TIP3 H237749 6.694 1.220 3.149 1.2406 0.3728 0.7175 + 5064TIP3 OH237750 4.402 0.183 8.071 -0.2136 -0.0394 -0.4845 + 5064TIP3 H137751 4.308 0.180 8.089 -0.7966 -0.1970 -3.1564 + 5064TIP3 H237752 4.418 0.107 8.015 1.6596 -0.3462 0.3762 + 5065TIP3 OH237753 6.257 4.274 2.941 0.0145 -0.1127 -0.1147 + 5065TIP3 H137754 6.219 4.263 2.853 1.1536 -1.0651 -0.5107 + 5065TIP3 H237755 6.181 4.270 3.000 -0.7037 -0.1125 -1.0072 + 5066TIP3 OH237756 4.472 5.542 0.365 -0.1412 -0.1031 0.5263 + 5066TIP3 H137757 4.410 5.486 0.413 -2.5086 0.4598 -1.6959 + 5066TIP3 H237758 4.530 5.480 0.320 -2.1793 -0.8488 -1.2040 + 5067TIP3 OH237759 0.185 5.948 9.664 0.4129 0.2634 0.0732 + 5067TIP3 H137760 0.164 6.039 9.641 1.1761 0.4630 0.1445 + 5067TIP3 H237761 0.276 5.951 9.693 0.6658 -0.6450 -0.5825 + 5068TIP3 OH237762 6.843 1.450 3.343 0.0429 -0.4814 0.4917 + 5068TIP3 H137763 6.775 1.393 3.306 0.6774 0.7859 -2.9969 + 5068TIP3 H237764 6.920 1.435 3.287 1.3094 1.2106 1.6746 + 5069TIP3 OH237765 2.425 2.379 0.691 0.3944 0.1610 0.4009 + 5069TIP3 H137766 2.435 2.286 0.670 0.9048 0.0793 0.9877 + 5069TIP3 H237767 2.334 2.387 0.721 -0.7090 0.4651 -2.6535 + 5070TIP3 OH237768 6.448 5.024 3.489 -0.2795 -0.7634 -0.1028 + 5070TIP3 H137769 6.519 5.087 3.482 -0.3334 -0.5311 1.2485 + 5070TIP3 H237770 6.446 4.980 3.404 -0.7939 1.6084 -1.3955 + 5071TIP3 OH237771 2.011 6.966 1.804 -0.1150 1.1844 -0.1582 + 5071TIP3 H137772 2.098 6.974 1.764 -0.3036 -0.8955 -1.1181 + 5071TIP3 H237773 2.027 6.975 1.898 1.7230 -2.2698 0.0294 + 5072TIP3 OH237774 1.780 1.763 7.680 0.0068 -0.8787 -0.0455 + 5072TIP3 H137775 1.706 1.710 7.707 1.5361 -4.2898 -1.8514 + 5072TIP3 H237776 1.770 1.772 7.585 0.4633 1.1149 0.0385 + 5073TIP3 OH237777 5.640 2.222 0.647 -0.3733 0.0067 -0.1066 + 5073TIP3 H137778 5.675 2.263 0.568 1.1460 -1.5724 -0.2883 + 5073TIP3 H237779 5.654 2.128 0.635 -1.7516 -0.4187 1.2662 + 5074TIP3 OH237780 1.755 5.354 7.801 -0.2999 0.2693 0.0941 + 5074TIP3 H137781 1.843 5.317 7.788 -1.3666 -2.7094 0.4472 + 5074TIP3 H237782 1.722 5.370 7.712 0.7929 2.0921 -0.0275 + 5075TIP3 OH237783 2.553 0.810 8.082 -0.1615 -0.3901 0.2223 + 5075TIP3 H137784 2.521 0.896 8.112 -0.9653 -0.2867 -0.9061 + 5075TIP3 H237785 2.624 0.790 8.143 0.4867 1.3854 0.1310 + 5076TIP3 OH237786 2.833 1.449 9.960 0.8780 -0.3957 -0.0486 + 5076TIP3 H137787 2.803 1.435 9.870 0.5857 -2.9870 0.3979 + 5076TIP3 H237788 2.790 1.531 9.986 1.7171 0.9544 -2.5150 + 5077TIP3 OH237789 2.176 6.667 8.603 -0.7038 0.0249 0.2081 + 5077TIP3 H137790 2.236 6.741 8.616 1.3961 -1.6578 0.7585 + 5077TIP3 H237791 2.114 6.673 8.676 -0.4675 1.1299 0.3377 + 5078TIP3 OH237792 3.894 2.127 7.747 -0.1770 -0.3897 0.8135 + 5078TIP3 H137793 3.917 2.190 7.816 -1.9758 1.1666 0.0936 + 5078TIP3 H237794 3.937 2.045 7.774 4.4747 1.6025 0.5368 + 5079TIP3 OH237795 7.183 2.861 8.706 0.5121 0.7681 -0.1291 + 5079TIP3 H137796 7.241 2.827 8.638 4.0260 -0.8496 3.2608 + 5079TIP3 H237797 7.205 2.953 8.714 0.3307 0.8822 -0.8929 + 5080TIP3 OH237798 6.616 5.246 1.220 0.4452 0.6088 0.2850 + 5080TIP3 H137799 6.635 5.323 1.274 -0.4089 0.2468 1.1256 + 5080TIP3 H237800 6.527 5.261 1.188 0.1140 -0.2229 0.7955 + 5081TIP3 OH237801 0.009 3.807 2.628 -0.2952 -0.0010 -0.1552 + 5081TIP3 H137802 0.053 3.889 2.653 1.1901 -0.7022 -0.3576 + 5081TIP3 H237803 0.080 3.743 2.621 -1.6571 -1.9499 2.3642 + 5082TIP3 OH237804 1.374 4.699 1.936 0.0576 -0.5237 -0.2604 + 5082TIP3 H137805 1.407 4.675 1.850 0.8348 0.1743 -0.1831 + 5082TIP3 H237806 1.429 4.773 1.962 -0.5332 -0.3692 0.5936 + 5083TIP3 OH237807 3.136 2.247 0.404 0.5145 -1.0801 0.4457 + 5083TIP3 H137808 3.127 2.282 0.493 0.3758 -0.0553 0.0478 + 5083TIP3 H237809 3.146 2.153 0.416 -0.2333 -1.0424 1.5046 + 5084TIP3 OH237810 1.827 6.749 7.846 -0.0157 0.0121 0.1614 + 5084TIP3 H137811 1.849 6.762 7.938 1.1500 -0.4810 -0.0318 + 5084TIP3 H237812 1.775 6.825 7.823 1.5992 1.3280 0.6418 + 5085TIP3 OH237813 2.154 0.493 8.689 -0.0159 0.0012 0.0236 + 5085TIP3 H137814 2.110 0.503 8.605 -2.0395 1.2946 1.1521 + 5085TIP3 H237815 2.233 0.443 8.669 -1.8082 -2.1991 -2.1807 + 5086TIP3 OH237816 6.971 5.435 9.679 -0.5189 -0.3588 0.3805 + 5086TIP3 H137817 7.024 5.387 9.742 -0.9776 -0.6259 0.5656 + 5086TIP3 H237818 6.995 5.527 9.694 -0.7527 -0.3989 1.0760 + 5087TIP3 OH237819 7.377 6.967 9.868 -0.7076 0.2420 0.4144 + 5087TIP3 H137820 7.341 6.964 9.779 -1.5750 1.3847 0.6974 + 5087TIP3 H237821 7.364 6.879 9.903 -0.8501 -0.0684 -0.4051 + 5088TIP3 OH237822 5.767 5.253 7.917 -0.0918 0.4545 -0.0574 + 5088TIP3 H137823 5.851 5.288 7.886 0.9483 -1.3496 0.6110 + 5088TIP3 H237824 5.743 5.187 7.852 -0.8311 0.6837 -0.0340 + 5089TIP3 OH237825 5.317 1.018 7.173 0.1323 0.1204 0.3506 + 5089TIP3 H137826 5.280 1.083 7.114 0.7575 -0.0213 -0.2103 + 5089TIP3 H237827 5.241 0.968 7.205 -0.2926 0.7716 0.3686 + 5090TIP3 OH237828 3.903 4.037 10.100 0.2149 0.0551 0.7053 + 5090TIP3 H137829 3.990 3.997 10.096 -0.6301 -1.7861 -1.0649 + 5090TIP3 H237830 3.884 4.063 10.009 -0.5765 1.6534 1.2806 + 5091TIP3 OH237831 2.353 5.869 8.535 -0.0831 0.0939 -0.1775 + 5091TIP3 H137832 2.286 5.901 8.596 0.3371 0.2047 0.2307 + 5091TIP3 H237833 2.374 5.945 8.480 1.0312 0.5928 0.8960 + 5092TIP3 OH237834 2.053 4.851 2.254 -0.0141 -0.0817 0.2365 + 5092TIP3 H137835 2.058 4.947 2.253 -0.3526 0.0204 2.3308 + 5092TIP3 H237836 2.135 4.823 2.295 0.7489 -0.8178 -1.7058 + 5093TIP3 OH237837 5.145 6.074 0.287 0.0683 0.6661 -0.2714 + 5093TIP3 H137838 5.227 6.047 0.329 -0.6973 0.6341 1.2861 + 5093TIP3 H237839 5.094 5.993 0.281 -1.8405 1.3719 3.5041 + 5094TIP3 OH237840 6.389 3.537 7.658 -0.3337 0.1339 -0.7540 + 5094TIP3 H137841 6.449 3.554 7.585 0.1426 -1.8446 -0.8767 + 5094TIP3 H237842 6.446 3.509 7.730 -0.7803 2.2384 0.5049 + 5095TIP3 OH237843 6.836 6.648 7.949 0.5807 0.4456 -0.0143 + 5095TIP3 H137844 6.772 6.683 7.887 0.5221 0.7783 0.2303 + 5095TIP3 H237845 6.914 6.702 7.936 0.2307 1.2112 0.9216 + 5096TIP3 OH237846 1.133 7.328 8.476 0.4853 -0.2545 0.0342 + 5096TIP3 H137847 1.130 7.235 8.454 -1.7852 0.4115 -3.1969 + 5096TIP3 H237848 1.045 7.348 8.508 0.7725 0.9014 0.1489 + 5097TIP3 OH237849 1.275 1.154 9.705 0.4147 0.4421 -0.0091 + 5097TIP3 H137850 1.193 1.140 9.657 0.3871 1.0504 -0.1485 + 5097TIP3 H237851 1.311 1.066 9.716 -2.1119 -0.3572 3.4137 + 5098TIP3 OH237852 5.897 1.349 9.686 -0.4704 0.1258 -0.0780 + 5098TIP3 H137853 5.817 1.372 9.639 -0.7193 -0.5688 -0.0015 + 5098TIP3 H237854 5.955 1.424 9.673 -0.7100 0.1487 -1.1038 + 5099TIP3 OH237855 0.480 0.063 7.766 0.0009 -0.1666 0.8517 + 5099TIP3 H137856 0.573 0.086 7.758 -0.2046 0.2030 -0.9036 + 5099TIP3 H237857 0.443 0.132 7.822 0.2437 1.3827 -0.8065 + 5100TIP3 OH237858 0.783 4.222 2.917 0.0428 0.3304 -0.2517 + 5100TIP3 H137859 0.862 4.259 2.879 1.4870 -2.5913 -0.3768 + 5100TIP3 H237860 0.811 4.184 3.000 -1.0074 -1.4710 -0.6586 + 5101TIP3 OH237861 5.357 4.051 7.082 -0.2061 -0.2010 0.0036 + 5101TIP3 H137862 5.265 4.033 7.064 -0.3083 1.7673 -1.7488 + 5101TIP3 H237863 5.377 4.131 7.034 1.7227 1.0070 2.5383 + 5102TIP3 OH237864 1.936 4.265 8.159 -0.0879 -0.5021 -0.6081 + 5102TIP3 H137865 1.878 4.340 8.172 0.2631 -0.2701 -0.3747 + 5102TIP3 H237866 1.886 4.205 8.103 -1.3520 -1.1969 1.1752 + 5103TIP3 OH237867 6.763 6.635 2.047 0.1056 0.1256 -0.3998 + 5103TIP3 H137868 6.840 6.613 1.995 0.2150 0.7354 -0.5077 + 5103TIP3 H237869 6.792 6.706 2.104 -0.2289 -0.0094 -0.0578 + 5104TIP3 OH237870 4.281 7.430 8.223 0.0137 0.4293 -0.4560 + 5104TIP3 H137871 4.264 7.370 8.296 0.3719 1.1628 0.2479 + 5104TIP3 H237872 4.281 7.374 8.146 0.3535 -0.4878 0.1871 + 5105TIP3 OH237873 0.621 6.652 1.679 0.3956 -0.0700 -0.0125 + 5105TIP3 H137874 0.593 6.707 1.753 1.7114 -0.0312 0.4806 + 5105TIP3 H237875 0.613 6.709 1.603 1.2759 0.6823 0.4300 + 5106TIP3 OH237876 5.735 4.467 0.192 -0.1569 0.0055 0.2233 + 5106TIP3 H137877 5.826 4.494 0.206 0.0762 -1.2562 1.2491 + 5106TIP3 H237878 5.740 4.398 0.126 -0.3185 -0.4082 0.6426 + 5107TIP3 OH237879 1.677 1.312 1.318 -0.1871 -0.2328 0.8439 + 5107TIP3 H137880 1.679 1.287 1.226 1.5534 0.5819 0.6193 + 5107TIP3 H237881 1.622 1.245 1.360 0.8254 -1.9348 -0.4130 + 5108TIP3 OH237882 0.099 4.228 8.808 -0.2934 -0.0945 -0.3730 + 5108TIP3 H137883 0.060 4.284 8.740 -1.2991 -1.7899 -1.2678 + 5108TIP3 H237884 0.085 4.275 8.890 -0.9805 1.0195 -1.1129 + 5109TIP3 OH237885 4.889 2.538 7.555 -0.2961 -0.0692 -0.1561 + 5109TIP3 H137886 4.836 2.515 7.478 -0.3446 -0.4993 0.0030 + 5109TIP3 H237887 4.968 2.486 7.546 -0.0454 0.3188 -0.2130 + 5110TIP3 OH237888 2.692 1.141 9.064 -0.4286 -0.1642 -0.2829 + 5110TIP3 H137889 2.670 1.207 8.998 1.5044 0.7351 -0.0903 + 5110TIP3 H237890 2.617 1.141 9.123 -0.1917 2.4651 0.1477 + 5111TIP3 OH237891 5.172 5.934 2.051 -0.0693 -0.2094 0.2132 + 5111TIP3 H137892 5.221 5.995 2.106 -1.1612 0.3410 0.5975 + 5111TIP3 H237893 5.120 5.882 2.113 1.1524 -1.8515 -0.0694 + 5112TIP3 OH237894 6.157 5.009 2.288 -0.0903 0.3138 -0.1090 + 5112TIP3 H137895 6.160 4.994 2.193 -1.9474 0.1095 -0.1745 + 5112TIP3 H237896 6.074 4.971 2.315 0.8866 -0.5940 1.8061 + 5113TIP3 OH237897 7.078 0.476 8.544 0.1395 -0.5410 -0.0566 + 5113TIP3 H137898 7.053 0.454 8.633 0.5151 -1.1852 -0.1068 + 5113TIP3 H237899 7.173 0.462 8.541 0.3299 0.6561 -0.2152 + 5114TIP3 OH237900 6.903 7.263 1.364 0.2655 -0.2380 -1.0858 + 5114TIP3 H137901 6.845 7.187 1.364 0.3439 -0.3414 1.1568 + 5114TIP3 H237902 6.863 7.324 1.301 -0.8021 -1.3639 -1.5275 + 5115TIP3 OH237903 5.173 5.240 8.305 -0.2015 0.3756 0.1474 + 5115TIP3 H137904 5.150 5.147 8.313 1.0492 -0.0393 -0.7861 + 5115TIP3 H237905 5.152 5.261 8.214 5.1614 -0.7438 -1.7242 + 5116TIP3 OH237906 6.369 2.069 0.484 -0.4239 0.5752 -0.1737 + 5116TIP3 H137907 6.383 2.033 0.397 2.5653 -0.9349 0.7980 + 5116TIP3 H237908 6.310 2.005 0.526 -0.7170 0.5460 -0.6180 + 5117TIP3 OH237909 6.618 6.566 1.282 -0.1289 0.8168 0.0932 + 5117TIP3 H137910 6.710 6.544 1.266 -0.3080 1.0285 -1.3755 + 5117TIP3 H237911 6.571 6.484 1.269 -0.3878 1.1986 -1.6428 + 5118TIP3 OH237912 5.364 3.256 9.174 -0.1670 -0.2376 -0.1283 + 5118TIP3 H137913 5.445 3.282 9.130 -0.4345 0.7735 -0.0626 + 5118TIP3 H237914 5.357 3.317 9.248 -0.7554 -0.6090 0.1305 + 5119TIP3 OH237915 5.453 2.397 0.898 -0.4941 0.2609 -0.1970 + 5119TIP3 H137916 5.424 2.317 0.943 -1.7461 0.3243 -0.8561 + 5119TIP3 H237917 5.373 2.445 0.879 0.1175 0.9453 -1.1769 + 5120TIP3 OH237918 6.936 2.564 2.810 0.0082 -0.1917 -0.4122 + 5120TIP3 H137919 6.950 2.469 2.802 0.3873 -0.2477 0.7949 + 5120TIP3 H237920 6.959 2.584 2.900 -1.1812 0.8700 -0.3252 + 5121TIP3 OH237921 2.635 4.602 0.233 0.9356 0.2767 -0.6988 + 5121TIP3 H137922 2.716 4.613 0.184 1.2221 0.4430 -0.1871 + 5121TIP3 H237923 2.637 4.512 0.264 0.6926 0.1303 -1.0911 + 5122TIP3 OH237924 7.108 4.721 7.558 -0.5931 -0.4420 -0.0064 + 5122TIP3 H137925 7.081 4.788 7.621 -2.4625 -0.4529 -0.7280 + 5122TIP3 H237926 7.203 4.717 7.566 -0.1049 3.7821 -1.3923 + 5123TIP3 OH237927 1.992 4.110 2.245 0.0186 0.3917 0.0844 + 5123TIP3 H137928 2.044 4.167 2.188 0.0209 2.0023 1.5970 + 5123TIP3 H237929 2.042 4.106 2.327 -1.0193 -0.0840 0.7162 + 5124TIP3 OH237930 6.214 4.246 1.807 0.3175 -0.2844 1.2654 + 5124TIP3 H137931 6.245 4.167 1.762 1.6573 0.6137 0.5638 + 5124TIP3 H237932 6.131 4.219 1.848 0.4255 -1.8698 0.5090 + 5125TIP3 OH237933 5.402 0.046 8.423 0.5280 0.2168 0.1111 + 5125TIP3 H137934 5.482 0.037 8.475 -0.5318 -1.4590 1.5788 + 5125TIP3 H237935 5.431 0.034 8.332 1.5263 -4.4745 0.8108 + 5126TIP3 OH237936 2.919 4.505 7.608 0.8009 0.5126 0.3737 + 5126TIP3 H137937 2.828 4.534 7.610 -0.3152 -2.6168 2.3378 + 5126TIP3 H237938 2.919 4.431 7.548 2.8521 2.2821 -2.0344 + 5127TIP3 OH237939 3.287 6.720 2.480 -0.2392 -0.0389 0.8013 + 5127TIP3 H137940 3.210 6.746 2.428 0.4319 1.2539 0.4082 + 5127TIP3 H237941 3.361 6.734 2.421 0.3110 -1.2412 1.1921 + 5128TIP3 OH237942 5.452 3.608 8.460 0.4896 -0.0116 0.4572 + 5128TIP3 H137943 5.518 3.677 8.463 -0.2458 0.7386 -0.2075 + 5128TIP3 H237944 5.369 3.654 8.468 -0.0104 -0.8092 -0.0248 + 5129TIP3 OH237945 5.742 5.844 9.483 -0.0203 0.2712 0.2897 + 5129TIP3 H137946 5.785 5.787 9.420 -0.1081 0.7143 -0.1807 + 5129TIP3 H237947 5.741 5.930 9.441 1.2016 0.9115 1.4856 + 5130TIP3 OH237948 5.779 2.395 1.572 0.0186 -0.1716 0.5647 + 5130TIP3 H137949 5.768 2.405 1.477 1.1988 -1.0271 0.3253 + 5130TIP3 H237950 5.761 2.303 1.589 -2.1800 0.3479 1.5062 + 5131TIP3 OH237951 6.822 0.282 9.596 -0.4566 -0.4621 0.1323 + 5131TIP3 H137952 6.870 0.325 9.525 -0.0955 -1.5943 -0.3326 + 5131TIP3 H237953 6.875 0.206 9.619 -0.7758 -0.3418 1.3592 + 5132TIP3 OH237954 4.829 1.532 9.049 0.4060 0.5244 -0.0367 + 5132TIP3 H137955 4.870 1.587 8.982 1.3230 -0.3738 -0.2482 + 5132TIP3 H237956 4.739 1.520 9.019 1.1275 -0.8477 -1.7623 + 5133TIP3 OH237957 6.580 4.307 8.967 -0.2912 0.6355 -0.2684 + 5133TIP3 H137958 6.630 4.244 8.915 -0.1473 -0.5304 1.1835 + 5133TIP3 H237959 6.530 4.358 8.904 0.8738 0.1783 -1.5985 + 5134TIP3 OH237960 4.676 3.585 8.211 0.2446 -0.6350 0.5240 + 5134TIP3 H137961 4.657 3.514 8.272 1.4433 -1.5546 -0.1143 + 5134TIP3 H237962 4.633 3.559 8.129 0.5604 -0.5613 0.3297 + 5135TIP3 OH237963 1.058 3.940 2.528 0.3144 -0.3159 -0.3271 + 5135TIP3 H137964 1.079 3.855 2.489 2.6851 1.5292 -3.6336 + 5135TIP3 H237965 1.127 3.954 2.592 -0.1407 -0.8727 0.3029 + 5136TIP3 OH237966 5.052 2.545 0.473 -0.8121 -0.2482 -0.2872 + 5136TIP3 H137967 5.050 2.451 0.453 -2.6544 -0.5260 0.9609 + 5136TIP3 H237968 5.035 2.550 0.567 -1.5625 1.3601 -0.4784 + 5137TIP3 OH237969 4.832 3.356 0.439 -0.3865 -0.3295 -0.6328 + 5137TIP3 H137970 4.918 3.326 0.468 0.0365 0.0049 -1.5082 + 5137TIP3 H237971 4.841 3.364 0.344 -1.1326 0.5153 -0.6401 + 5138TIP3 OH237972 5.146 2.684 8.373 0.4040 0.1088 0.2107 + 5138TIP3 H137973 5.077 2.624 8.346 -0.0741 1.3415 -1.4799 + 5138TIP3 H237974 5.104 2.742 8.437 0.3767 -0.2394 0.5100 + 5139TIP3 OH237975 4.444 5.829 0.105 0.1808 0.3822 -0.1919 + 5139TIP3 H137976 4.378 5.773 0.065 -1.7709 2.2821 0.1755 + 5139TIP3 H237977 4.432 5.817 0.200 0.7451 0.3095 -0.1284 + 5140TIP3 OH237978 5.848 4.297 10.080 -0.3319 0.1828 -0.4002 + 5140TIP3 H137979 5.864 4.203 10.082 -0.6847 0.1192 -0.5217 + 5140TIP3 H237980 5.817 4.314 9.991 1.1076 0.6444 -0.8316 + 5141TIP3 OH237981 6.863 1.192 1.705 0.3394 -0.0572 0.1099 + 5141TIP3 H137982 6.829 1.117 1.656 -0.2581 -0.3727 0.9935 + 5141TIP3 H237983 6.807 1.265 1.679 0.0501 -0.2147 0.2838 + 5142TIP3 OH237984 4.384 5.697 9.329 0.6760 0.3431 -0.5439 + 5142TIP3 H137985 4.309 5.639 9.343 0.7208 0.0721 -1.3419 + 5142TIP3 H237986 4.394 5.744 9.412 -1.6550 1.8841 -1.0034 + 5143TIP3 OH237987 6.911 4.130 8.260 0.4066 -0.8899 0.2423 + 5143TIP3 H137988 6.993 4.128 8.210 1.5128 4.0641 1.2855 + 5143TIP3 H237989 6.855 4.189 8.211 -0.6550 -0.4259 1.9312 + 5144TIP3 OH237990 3.938 0.427 2.590 -0.4224 -0.6944 0.3364 + 5144TIP3 H137991 3.953 0.519 2.569 -1.4667 -0.5737 0.0742 + 5144TIP3 H237992 3.870 0.428 2.657 -2.9984 -1.3326 -2.0448 + 5145TIP3 OH237993 4.258 7.293 8.779 -0.3180 0.3095 -0.3456 + 5145TIP3 H137994 4.320 7.250 8.838 -1.3410 0.2049 0.6799 + 5145TIP3 H237995 4.313 7.330 8.709 0.8817 0.1638 0.4948 + 5146TIP3 OH237996 2.491 1.309 8.595 -0.5765 -0.2226 0.4258 + 5146TIP3 H137997 2.420 1.290 8.657 -0.3512 0.2676 0.8408 + 5146TIP3 H237998 2.447 1.351 8.521 -0.6000 1.2200 1.2103 + 5147TIP3 OH237999 1.387 4.316 9.586 -0.2330 -0.0039 0.3025 + 5147TIP3 H138000 1.379 4.333 9.679 1.1776 -1.0407 0.6588 + 5147TIP3 H238001 1.476 4.280 9.576 -0.3013 0.2207 -1.4530 + 5148TIP3 OH238002 0.839 4.775 2.811 -0.6419 0.3513 -0.2781 + 5148TIP3 H138003 0.894 4.706 2.774 0.1275 0.6049 0.3598 + 5148TIP3 H238004 0.751 4.753 2.782 -1.1182 -3.2056 3.0489 + 5149TIP3 OH238005 5.899 3.957 1.770 -0.2181 0.7712 0.4117 + 5149TIP3 H138006 5.884 4.048 1.796 -1.7784 0.7225 -0.2026 + 5149TIP3 H238007 5.869 3.953 1.679 -2.5437 -0.8792 1.1559 + 5150TIP3 OH238008 3.439 2.573 0.288 -0.8204 -0.1344 -0.1029 + 5150TIP3 H138009 3.414 2.552 0.198 2.2345 2.2321 -1.7136 + 5150TIP3 H238010 3.528 2.539 0.296 -0.7060 0.5022 1.7346 + 5151TIP3 OH238011 3.474 1.782 3.103 0.5210 -0.1742 0.0026 + 5151TIP3 H138012 3.455 1.781 3.197 2.7276 0.5020 0.5075 + 5151TIP3 H238013 3.516 1.698 3.086 -0.3718 -0.5336 -0.5384 + 5152TIP3 OH238014 0.275 6.077 2.278 -0.7287 0.5170 0.5183 + 5152TIP3 H138015 0.257 6.090 2.371 1.3335 -2.6759 1.5344 + 5152TIP3 H238016 0.370 6.063 2.273 -0.8128 0.3472 -2.0300 + 5153TIP3 OH238017 5.637 2.087 8.242 0.1118 -0.1412 -0.8601 + 5153TIP3 H138018 5.644 2.061 8.334 -0.7848 1.6671 -0.2434 + 5153TIP3 H238019 5.711 2.043 8.199 0.9178 -0.5044 0.8343 + 5154TIP3 OH238020 5.940 3.104 8.720 0.2546 0.0183 0.0377 + 5154TIP3 H138021 5.906 3.023 8.682 -0.0596 0.0843 0.1791 + 5154TIP3 H238022 5.946 3.086 8.814 3.2419 -0.9588 -0.2548 + 5155TIP3 OH238023 2.928 3.205 2.238 -0.0520 0.2943 0.2352 + 5155TIP3 H138024 2.886 3.119 2.247 -0.4800 0.5065 0.3121 + 5155TIP3 H238025 2.874 3.263 2.292 0.0018 0.6910 -0.1327 + 5156TIP3 OH238026 3.236 1.781 0.497 -0.0156 -0.4079 0.1431 + 5156TIP3 H138027 3.307 1.844 0.488 0.2374 -0.8459 -1.2029 + 5156TIP3 H238028 3.157 1.833 0.500 0.1426 -0.0169 -1.5473 + 5157TIP3 OH238029 1.847 2.777 8.251 -0.6008 0.2460 0.1497 + 5157TIP3 H138030 1.902 2.831 8.307 0.0882 1.8293 -1.9299 + 5157TIP3 H238031 1.825 2.701 8.305 1.0318 1.0724 2.1018 + 5158TIP3 OH238032 1.663 0.840 1.718 -0.0350 0.1697 0.4579 + 5158TIP3 H138033 1.699 0.846 1.806 -0.7680 -0.8438 0.8344 + 5158TIP3 H238034 1.740 0.841 1.661 0.4089 1.8403 1.0175 + 5159TIP3 OH238035 5.681 5.462 3.248 0.3220 0.2742 -0.7446 + 5159TIP3 H138036 5.605 5.441 3.193 -0.1897 0.8068 -0.2519 + 5159TIP3 H238037 5.655 5.435 3.336 1.8276 -2.3133 -0.9865 + 5160TIP3 OH238038 0.961 6.806 9.279 0.0126 0.2541 -0.1236 + 5160TIP3 H138039 1.052 6.786 9.254 -0.8659 -1.8825 -1.9445 + 5160TIP3 H238040 0.958 6.790 9.373 1.2320 -0.9522 -0.2500 + 5161TIP3 OH238041 0.709 6.002 9.930 -0.0453 -0.2148 -0.5906 + 5161TIP3 H138042 0.779 5.964 9.983 -0.1550 1.3933 0.8190 + 5161TIP3 H238043 0.755 6.045 9.857 0.6622 1.9786 1.0289 + 5162TIP3 OH238044 6.392 0.523 0.715 0.1471 0.3468 0.3529 + 5162TIP3 H138045 6.326 0.558 0.656 0.4236 1.6277 0.7708 + 5162TIP3 H238046 6.343 0.471 0.779 -0.3485 0.5265 0.1180 + 5163TIP3 OH238047 4.115 5.093 9.597 0.0340 -0.0189 0.0762 + 5163TIP3 H138048 4.028 5.130 9.588 0.0544 0.1310 0.4598 + 5163TIP3 H238049 4.132 5.095 9.691 0.0962 -0.8599 0.0920 + 5164TIP3 OH238050 5.992 4.710 2.222 0.0861 0.0610 -0.3506 + 5164TIP3 H138051 5.906 4.671 2.205 0.6046 0.0093 -3.4720 + 5164TIP3 H238052 5.979 4.766 2.298 -2.6063 -0.2763 -0.4854 + 5165TIP3 OH238053 3.569 3.582 8.402 -0.3156 0.2070 -0.6469 + 5165TIP3 H138054 3.563 3.489 8.426 -0.7077 0.0248 -1.3993 + 5165TIP3 H238055 3.583 3.581 8.307 -2.0294 0.9277 -0.9460 + 5166TIP3 OH238056 1.400 5.010 2.514 0.1523 -0.4286 0.8315 + 5166TIP3 H138057 1.310 4.983 2.532 -0.2426 0.8701 0.9722 + 5166TIP3 H238058 1.394 5.058 2.431 0.7844 -0.6937 0.6312 + 5167TIP3 OH238059 2.608 4.367 3.042 0.4645 -0.0645 0.5391 + 5167TIP3 H138060 2.587 4.456 3.013 1.9067 0.6396 1.5758 + 5167TIP3 H238061 2.701 4.370 3.063 0.8790 -2.1958 -0.7180 + 5168TIP3 OH238062 0.497 0.623 2.229 -0.4951 0.0415 -0.4745 + 5168TIP3 H138063 0.476 0.684 2.300 -1.7727 1.4734 -2.0005 + 5168TIP3 H238064 0.588 0.598 2.245 -0.1061 1.9330 0.5359 + 5169TIP3 OH238065 2.585 2.152 1.997 -0.0308 0.2254 -0.6432 + 5169TIP3 H138066 2.579 2.183 2.087 0.9111 0.2221 -0.5686 + 5169TIP3 H238067 2.660 2.093 1.997 1.1975 1.7139 -1.8252 + 5170TIP3 OH238068 7.042 4.081 8.880 -0.0257 0.7267 0.6577 + 5170TIP3 H138069 7.000 4.167 8.873 2.1401 1.7854 -0.0694 + 5170TIP3 H238070 6.981 4.021 8.836 -0.8201 2.1866 -0.3086 + 5171TIP3 OH238071 2.799 6.539 7.855 -0.1259 0.0639 -0.1959 + 5171TIP3 H138072 2.714 6.579 7.839 -0.7121 -1.2500 -0.4933 + 5171TIP3 H238073 2.838 6.528 7.768 -0.2001 -0.4767 -0.1661 + 5172TIP3 OH238074 5.141 2.418 1.131 0.0285 -0.3784 -0.1759 + 5172TIP3 H138075 5.114 2.339 1.086 0.3225 -0.0639 -0.9203 + 5172TIP3 H238076 5.134 2.396 1.224 0.6765 -1.4744 -0.3681 + 5173TIP3 OH238077 1.888 0.001 8.265 0.0534 -0.1408 -0.2171 + 5173TIP3 H138078 1.912 -0.046 8.185 -1.6980 -2.4685 0.5083 + 5173TIP3 H238079 1.950 -0.031 8.331 -0.6549 -0.8911 0.1019 + 5174TIP3 OH238080 3.292 2.013 1.407 0.1803 0.1918 -0.1707 + 5174TIP3 H138081 3.387 2.008 1.401 0.0838 -0.0422 -2.0362 + 5174TIP3 H238082 3.264 1.921 1.411 0.0708 0.2621 2.2807 + 5175TIP3 OH238083 6.458 5.098 2.907 -0.3801 -0.0146 0.1179 + 5175TIP3 H138084 6.538 5.044 2.911 -0.7440 -0.5692 -0.0241 + 5175TIP3 H238085 6.388 5.037 2.930 -0.8490 0.2929 -0.4932 + 5176TIP3 OH238086 1.079 2.068 9.103 0.5780 0.3569 -0.3107 + 5176TIP3 H138087 0.996 2.054 9.148 -1.6248 1.3315 -3.6734 + 5176TIP3 H238088 1.124 2.135 9.156 -1.3995 0.8219 0.9037 + 5177TIP3 OH238089 2.647 3.701 2.108 -0.0380 -0.1783 -0.3640 + 5177TIP3 H138090 2.729 3.703 2.060 -0.7496 -1.1031 -1.6646 + 5177TIP3 H238091 2.606 3.619 2.083 -0.8349 -0.2853 1.1764 + 5178TIP3 OH238092 3.627 4.212 1.299 -0.0198 0.0203 0.2911 + 5178TIP3 H138093 3.591 4.192 1.385 0.6740 -1.8378 0.1979 + 5178TIP3 H238094 3.719 4.188 1.306 0.6171 2.0871 -0.2905 + 5179TIP3 OH238095 4.005 0.851 9.539 -0.1365 0.2640 0.3282 + 5179TIP3 H138096 4.068 0.888 9.601 -1.1710 2.1198 0.3500 + 5179TIP3 H238097 3.926 0.837 9.592 -0.7930 1.1644 -0.3809 + 5180TIP3 OH238098 3.812 0.452 0.076 -0.5190 -0.1502 -0.4593 + 5180TIP3 H138099 3.882 0.481 0.018 -1.7745 1.2087 -1.3614 + 5180TIP3 H238100 3.750 0.407 0.019 -1.0721 -0.0871 0.0787 + 5181TIP3 OH238101 3.254 1.419 7.151 -0.2449 0.1653 0.0382 + 5181TIP3 H138102 3.178 1.393 7.100 -0.5090 -0.0360 0.5272 + 5181TIP3 H238103 3.327 1.415 7.089 -0.2440 -1.8933 0.1181 + 5182TIP3 OH238104 3.187 1.289 9.559 -0.4612 -0.4722 -0.0779 + 5182TIP3 H138105 3.161 1.288 9.651 1.1718 1.7167 0.4809 + 5182TIP3 H238106 3.104 1.289 9.511 -1.4013 0.7646 1.4564 + 5183TIP3 OH238107 5.833 1.575 8.918 0.2030 0.3507 0.4020 + 5183TIP3 H138108 5.900 1.596 8.983 1.7732 -0.0032 -1.0408 + 5183TIP3 H238109 5.839 1.644 8.853 0.6042 -0.7904 -0.7995 + 5184TIP3 OH238110 6.895 2.734 7.118 0.4249 -0.0603 -0.5133 + 5184TIP3 H138111 6.932 2.767 7.200 -1.9044 1.4634 0.0207 + 5184TIP3 H238112 6.970 2.724 7.060 1.8463 1.2724 1.0025 + 5185TIP3 OH238113 6.386 2.707 9.162 -0.4461 0.5526 0.0068 + 5185TIP3 H138114 6.477 2.735 9.148 -0.7133 0.6088 -1.9198 + 5185TIP3 H238115 6.334 2.784 9.142 -0.9263 0.6322 1.4912 + 5186TIP3 OH238116 3.415 0.126 8.389 0.6461 0.0203 0.2251 + 5186TIP3 H138117 3.485 0.139 8.325 -0.1392 0.2783 -0.6095 + 5186TIP3 H238118 3.455 0.074 8.458 1.0140 -1.9342 -1.3738 + 5187TIP3 OH238119 1.238 3.883 8.853 0.4907 -0.2113 0.4713 + 5187TIP3 H138120 1.299 3.927 8.911 -1.2829 -0.2160 2.4410 + 5187TIP3 H238121 1.153 3.891 8.896 -0.5554 -2.1081 -1.0656 + 5188TIP3 OH238122 2.687 3.629 7.081 -0.5752 -0.1393 0.1074 + 5188TIP3 H138123 2.632 3.702 7.113 -1.4322 -0.4587 -0.6029 + 5188TIP3 H238124 2.659 3.616 6.991 0.1260 -0.8478 -0.0132 + 5189TIP3 OH238125 1.029 7.294 2.024 0.5236 -0.0688 -0.0323 + 5189TIP3 H138126 1.056 7.315 2.113 0.0116 0.1602 0.0787 + 5189TIP3 H238127 1.028 7.379 1.979 1.3917 -0.2670 -0.4327 + 5190TIP3 OH238128 3.846 5.983 2.018 0.2545 -0.0635 0.1590 + 5190TIP3 H138129 3.861 6.005 1.927 -0.2857 -1.3433 -0.2611 + 5190TIP3 H238130 3.780 6.046 2.048 1.6137 1.4032 0.1655 + 5191TIP3 OH238131 6.929 3.424 0.279 -0.3751 -0.0772 -0.4745 + 5191TIP3 H138132 6.970 3.443 0.195 -0.7181 -0.3262 -0.7010 + 5191TIP3 H238133 6.843 3.467 0.273 -2.2713 -3.6861 -2.0029 + 5192TIP3 OH238134 5.572 1.976 3.089 -0.1312 0.2937 -0.1229 + 5192TIP3 H138135 5.546 2.023 3.168 1.2586 0.1231 0.4684 + 5192TIP3 H238136 5.618 2.041 3.036 0.1848 0.0538 -0.1427 + 5193TIP3 OH238137 5.598 4.182 6.748 0.1364 0.3181 0.4066 + 5193TIP3 H138138 5.583 4.276 6.740 -1.0125 0.0839 -0.4446 + 5193TIP3 H238139 5.682 4.175 6.794 -0.5071 1.7490 1.9285 + 5194TIP3 OH238140 1.892 1.545 0.925 -0.8362 -0.7321 -0.4785 + 5194TIP3 H138141 1.844 1.559 0.843 -0.9108 -2.3421 -0.7436 + 5194TIP3 H238142 1.926 1.456 0.918 -0.8391 -0.9031 1.2554 + 5195TIP3 OH238143 2.315 4.387 9.616 0.2084 0.0717 0.0824 + 5195TIP3 H138144 2.323 4.409 9.709 -2.4127 -0.3653 0.5126 + 5195TIP3 H238145 2.233 4.337 9.611 0.4959 -0.2627 -2.4179 + 5196TIP3 OH238146 6.921 0.335 0.343 0.8554 0.9011 0.2620 + 5196TIP3 H138147 7.010 0.348 0.311 0.9564 -0.3727 -0.0396 + 5196TIP3 H238148 6.914 0.390 0.421 0.8890 3.4096 -1.3932 + 5197TIP3 OH238149 2.435 3.383 0.010 -0.7073 0.2642 -0.2928 + 5197TIP3 H138150 2.468 3.449 0.071 0.1166 0.8039 -1.2847 + 5197TIP3 H238151 2.362 3.341 0.056 0.0861 0.4418 1.1557 + 5198TIP3 OH238152 3.973 4.650 7.444 -0.5626 0.0962 -0.3788 + 5198TIP3 H138153 4.016 4.574 7.483 -0.0761 -0.6275 -2.1971 + 5198TIP3 H238154 4.000 4.648 7.352 0.3498 3.1065 -0.2807 + 5199TIP3 OH238155 6.579 4.082 7.262 0.4109 -0.4891 0.1373 + 5199TIP3 H138156 6.575 3.990 7.237 -1.1465 -0.6970 1.0261 + 5199TIP3 H238157 6.622 4.125 7.188 3.1405 -2.1836 0.5903 + 5200TIP3 OH238158 0.166 2.320 3.493 -0.6903 -0.4341 -0.2990 + 5200TIP3 H138159 0.186 2.369 3.573 0.5249 -1.2607 -0.0787 + 5200TIP3 H238160 0.074 2.296 3.503 -0.2533 -1.6042 1.4736 + 5201TIP3 OH238161 2.596 0.617 1.113 0.0847 0.2884 0.0464 + 5201TIP3 H138162 2.616 0.524 1.100 0.2559 -0.0502 2.2825 + 5201TIP3 H238163 2.605 0.656 1.026 -1.8164 -2.0725 -1.3481 + 5202TIP3 OH238164 0.792 3.465 1.225 0.5013 -0.0605 0.3035 + 5202TIP3 H138165 0.723 3.491 1.286 0.5382 1.1548 -0.1622 + 5202TIP3 H238166 0.799 3.370 1.237 -1.8130 -0.3524 -0.2441 + 5203TIP3 OH238167 4.638 5.599 8.460 0.6829 -0.6093 -0.0793 + 5203TIP3 H138168 4.589 5.659 8.516 -0.4775 -0.4157 -1.2423 + 5203TIP3 H238169 4.688 5.545 8.521 1.5247 1.3099 1.0012 + 5204TIP3 OH238170 7.163 7.339 9.600 0.1792 -0.6188 0.1082 + 5204TIP3 H138171 7.197 7.384 9.677 -0.1513 -0.1309 -0.0238 + 5204TIP3 H238172 7.233 7.344 9.535 -0.4555 1.2274 -0.4954 + 5205TIP3 OH238173 1.144 3.299 1.221 -0.0436 -0.8716 -0.0080 + 5205TIP3 H138174 1.230 3.277 1.256 -0.1337 -0.9336 0.1734 + 5205TIP3 H238175 1.103 3.215 1.203 1.5984 -1.0279 -4.3251 + 5206TIP3 OH238176 1.377 7.320 7.271 0.0158 -0.4935 0.0079 + 5206TIP3 H138177 1.346 7.314 7.362 -1.5195 0.7181 -0.3985 + 5206TIP3 H238178 1.401 7.230 7.249 -0.2148 -0.9281 1.3966 + 5207TIP3 OH238179 6.876 6.247 2.016 -0.0570 -0.0314 0.4907 + 5207TIP3 H138180 6.883 6.160 2.056 -0.5679 -0.0589 0.5267 + 5207TIP3 H238181 6.783 6.255 1.993 0.2307 -0.0196 -0.7119 + 5208TIP3 OH238182 7.098 6.339 3.148 0.0329 -0.2290 0.2621 + 5208TIP3 H138183 7.071 6.276 3.080 0.4732 -0.1778 0.0398 + 5208TIP3 H238184 7.024 6.399 3.156 0.4941 0.5620 -1.1267 + 5209TIP3 OH238185 7.495 1.569 8.346 -0.6994 -0.2529 -0.1302 + 5209TIP3 H138186 7.414 1.516 8.342 -0.3360 -0.7497 -1.9091 + 5209TIP3 H238187 7.533 1.560 8.259 1.5129 -0.3600 0.7869 + 5210TIP3 OH238188 2.999 5.837 8.573 0.2061 -0.6196 0.3591 + 5210TIP3 H138189 2.915 5.848 8.529 0.2723 0.4594 0.4671 + 5210TIP3 H238190 3.061 5.818 8.502 0.2944 1.0148 -0.0423 + 5211TIP3 OH238191 1.927 5.901 0.003 -0.2492 -0.4126 -0.2626 + 5211TIP3 H138192 2.010 5.888 -0.043 1.7410 0.8835 2.6066 + 5211TIP3 H238193 1.888 5.814 0.007 1.7939 -1.4058 -0.3795 + 5212TIP3 OH238194 6.193 0.864 3.147 -0.5711 0.4867 0.4247 + 5212TIP3 H138195 6.165 0.855 3.238 -0.1584 -1.0446 0.4386 + 5212TIP3 H238196 6.114 0.893 3.101 -0.5773 2.0617 1.3696 + 5213TIP3 OH238197 4.309 5.235 8.342 -0.0758 0.5388 -0.2644 + 5213TIP3 H138198 4.278 5.246 8.431 3.1489 1.0464 0.9380 + 5213TIP3 H238199 4.350 5.148 8.341 -0.3414 0.4053 -1.3532 + 5214TIP3 OH238200 7.413 5.784 1.019 1.0869 0.1937 0.2580 + 5214TIP3 H138201 7.486 5.724 1.002 0.4952 -0.7805 1.0108 + 5214TIP3 H238202 7.403 5.784 1.115 0.7115 1.0611 0.2316 + 5215TIP3 OH238203 5.430 6.704 0.285 -0.2906 -0.4059 0.4983 + 5215TIP3 H138204 5.354 6.658 0.252 0.9834 -3.2632 1.2603 + 5215TIP3 H238205 5.400 6.744 0.367 -1.3587 -0.0460 -0.0506 + 5216TIP3 OH238206 5.625 0.555 1.312 0.3877 0.2562 -0.1277 + 5216TIP3 H138207 5.655 0.484 1.255 1.4642 1.1254 -0.6742 + 5216TIP3 H238208 5.668 0.538 1.396 1.1384 0.5699 -0.4329 + 5217TIP3 OH238209 2.054 1.531 6.975 -0.2314 0.1882 0.1158 + 5217TIP3 H138210 2.034 1.448 6.932 0.1538 -0.4040 1.0480 + 5217TIP3 H238211 2.111 1.578 6.914 -1.4438 0.3127 -0.9560 + 5218TIP3 OH238212 5.415 1.713 2.263 0.1441 0.3056 0.3463 + 5218TIP3 H138213 5.440 1.805 2.276 1.5288 -0.0900 0.6875 + 5218TIP3 H238214 5.466 1.665 2.328 -0.2251 -0.7566 -0.1228 + 5219TIP3 OH238215 4.209 2.686 6.914 0.1775 -0.6206 0.2951 + 5219TIP3 H138216 4.285 2.670 6.971 -0.2489 1.3302 1.5279 + 5219TIP3 H238217 4.233 2.647 6.830 2.4341 -0.3045 0.7252 + 5220TIP3 OH238218 1.288 4.056 6.790 0.2615 -0.4784 -0.2819 + 5220TIP3 H138219 1.276 4.099 6.875 -3.5339 0.9045 -1.3095 + 5220TIP3 H238220 1.351 4.112 6.744 0.2805 0.3285 0.6845 + 5221TIP3 OH238221 0.991 6.477 0.012 0.2682 -0.1902 -0.3836 + 5221TIP3 H138222 1.075 6.507 -0.023 1.2654 -1.1585 1.0974 + 5221TIP3 H238223 0.940 6.557 0.025 2.2251 0.7807 1.8769 + 5222TIP3 OH238224 0.119 5.061 2.017 0.3111 0.1426 -0.3848 + 5222TIP3 H138225 0.110 5.020 1.931 -1.9440 0.0327 -0.1573 + 5222TIP3 H238226 0.046 5.025 2.068 1.4533 0.3993 1.5093 + 5223TIP3 OH238227 7.194 0.387 9.553 0.0604 0.3750 -0.2338 + 5223TIP3 H138228 7.273 0.408 9.504 -0.9169 -0.6641 -2.4081 + 5223TIP3 H238229 7.122 0.411 9.494 -1.2722 1.1542 1.6072 + 5224TIP3 OH238230 0.688 7.336 0.367 0.0802 0.3118 0.0521 + 5224TIP3 H138231 0.724 7.355 0.454 -0.2418 -0.7612 0.4439 + 5224TIP3 H238232 0.760 7.298 0.319 -0.4509 -1.8227 0.8315 + 5225TIP3 OH238233 5.229 2.202 9.697 0.1072 0.2411 0.0652 + 5225TIP3 H138234 5.243 2.246 9.613 2.1632 -2.4411 -1.1311 + 5225TIP3 H238235 5.147 2.153 9.685 0.6207 -0.4747 -0.5503 + 5226TIP3 OH238236 1.492 0.589 0.505 -0.8413 -0.2692 -0.4448 + 5226TIP3 H138237 1.444 0.640 0.440 0.1027 0.6705 -0.4348 + 5226TIP3 H238238 1.490 0.643 0.584 1.7107 0.6763 -0.9299 + 5227TIP3 OH238239 5.240 6.084 8.298 0.0870 -0.7289 0.5968 + 5227TIP3 H138240 5.246 6.022 8.225 2.0931 0.0232 0.0684 + 5227TIP3 H238241 5.149 6.077 8.327 -0.8302 -0.9852 -2.0448 + 5228TIP3 OH238242 3.850 1.654 1.920 0.4693 -0.6862 0.4059 + 5228TIP3 H138243 3.932 1.640 1.967 -0.0679 0.3388 1.7238 + 5228TIP3 H238244 3.790 1.589 1.955 -0.1095 0.4695 1.6609 + 5229TIP3 OH238245 6.161 1.973 7.962 -0.7279 -0.1482 0.5133 + 5229TIP3 H138246 6.185 2.058 7.924 0.1184 -0.9543 -0.8358 + 5229TIP3 H238247 6.079 1.950 7.917 0.0850 -0.9361 -0.6172 + 5230TIP3 OH238248 3.468 0.703 8.222 -0.2729 -0.5637 0.5674 + 5230TIP3 H138249 3.427 0.727 8.139 2.1897 1.5055 -0.1831 + 5230TIP3 H238250 3.468 0.607 8.222 0.3278 -0.6586 -2.2485 + 5231TIP3 OH238251 7.253 6.054 0.139 0.0451 -0.1874 -0.9222 + 5231TIP3 H138252 7.303 5.987 0.186 0.0682 -0.6255 -1.5604 + 5231TIP3 H238253 7.315 6.088 0.074 -0.3493 -0.4504 -1.4459 + 5232TIP3 OH238254 3.479 4.862 7.029 -0.4231 0.3240 -0.1997 + 5232TIP3 H138255 3.464 4.810 6.950 0.7390 0.8478 -0.7788 + 5232TIP3 H238256 3.415 4.933 7.023 -1.6411 -0.6741 0.3184 + 5233TIP3 OH238257 0.846 0.932 9.765 -0.1220 -0.2481 -0.2211 + 5233TIP3 H138258 0.887 0.903 9.684 1.2231 -1.7401 0.9059 + 5233TIP3 H238259 0.784 0.862 9.787 -1.2003 0.6160 -0.4377 + 5234TIP3 OH238260 4.325 2.505 9.897 -0.0385 -0.3937 -0.0915 + 5234TIP3 H138261 4.231 2.524 9.905 0.3305 1.6221 0.0695 + 5234TIP3 H238262 4.352 2.555 9.819 0.7885 -1.4875 -0.5249 + 5235TIP3 OH238263 5.056 4.958 9.528 0.2854 0.1058 -0.2200 + 5235TIP3 H138264 4.986 4.998 9.580 -1.4043 -1.1789 -1.4165 + 5235TIP3 H238265 5.076 5.022 9.460 0.5307 0.6045 0.3086 + 5236TIP3 OH238266 0.235 5.540 0.366 -0.3156 -0.0116 -0.1984 + 5236TIP3 H138267 0.309 5.515 0.421 1.3000 0.9441 -1.8398 + 5236TIP3 H238268 0.182 5.460 0.360 1.0336 -0.9882 0.3029 + 5237TIP3 OH238269 0.646 2.006 1.709 0.3270 0.5056 -0.0569 + 5237TIP3 H138270 0.722 1.959 1.674 -0.1666 -0.7859 0.5558 + 5237TIP3 H238271 0.676 2.097 1.718 1.6243 0.1213 -0.3175 + 5238TIP3 OH238272 0.878 4.386 8.342 -0.4249 0.4526 0.3903 + 5238TIP3 H138273 0.793 4.363 8.380 -0.1728 0.4880 0.9829 + 5238TIP3 H238274 0.940 4.325 8.382 -0.5542 -1.5086 -2.1290 + 5239TIP3 OH238275 4.052 2.595 9.807 0.2982 0.6530 -0.5032 + 5239TIP3 H138276 4.059 2.548 9.724 -0.3383 0.6016 -0.5288 + 5239TIP3 H238277 3.971 2.562 9.847 -0.0182 1.5411 -0.4018 + 5240TIP3 OH238278 0.802 7.269 3.118 0.4898 0.2739 0.3957 + 5240TIP3 H138279 0.781 7.176 3.133 1.3499 0.1934 1.1830 + 5240TIP3 H238280 0.717 7.311 3.108 -0.0654 -0.1782 2.6483 + 5241TIP3 OH238281 4.560 2.478 10.073 -0.4082 -0.4805 0.4583 + 5241TIP3 H138282 4.645 2.502 10.036 0.0476 -2.3674 0.1991 + 5241TIP3 H238283 4.499 2.484 9.999 -1.0751 3.0976 1.0879 + 5242TIP3 OH238284 3.334 2.496 6.772 -0.6757 0.6184 -0.2616 + 5242TIP3 H138285 3.264 2.539 6.723 -0.2730 1.7005 0.0799 + 5242TIP3 H238286 3.294 2.415 6.806 -2.3192 2.0161 1.3644 + 5243TIP3 OH238287 1.792 4.290 6.647 -0.0949 -0.4837 0.0456 + 5243TIP3 H138288 1.710 4.334 6.670 1.4571 3.0247 -0.4602 + 5243TIP3 H238289 1.766 4.220 6.587 -2.6879 1.0426 -0.7746 + 5244TIP3 OH238290 7.146 4.939 8.456 -0.0296 -0.0899 -0.6232 + 5244TIP3 H138291 7.066 4.908 8.499 1.0927 -1.8642 0.3622 + 5244TIP3 H238292 7.194 4.985 8.525 0.2515 0.0771 -0.9274 + 5245TIP3 OH238293 2.168 0.519 2.165 0.3551 0.4832 -0.3714 + 5245TIP3 H138294 2.148 0.612 2.159 1.0301 0.7680 1.3464 + 5245TIP3 H238295 2.113 0.479 2.097 -0.7621 1.9828 -0.4176 + 5246TIP3 OH238296 6.352 5.236 1.090 -0.5092 -0.0867 0.6086 + 5246TIP3 H138297 6.335 5.326 1.117 -0.8045 0.3619 -0.9860 + 5246TIP3 H238298 6.321 5.231 1.000 1.0324 -1.3192 0.0898 + 5247TIP3 OH238299 1.589 4.476 2.429 -0.6251 -0.3254 -0.5397 + 5247TIP3 H138300 1.590 4.560 2.475 -0.0475 -0.9164 0.5778 + 5247TIP3 H238301 1.675 4.469 2.388 0.2799 -1.3837 1.3729 + 5248TIP3 OH238302 1.210 6.777 2.145 -0.0036 -0.3047 0.1944 + 5248TIP3 H138303 1.257 6.718 2.204 1.1646 -0.8081 -1.1861 + 5248TIP3 H238304 1.209 6.731 2.061 -0.0204 1.1770 -0.6490 + 5249TIP3 OH238305 1.222 2.297 9.228 0.2560 0.3499 -0.2565 + 5249TIP3 H138306 1.267 2.368 9.274 0.3923 1.1730 -1.6091 + 5249TIP3 H238307 1.272 2.285 9.147 0.6819 -1.8304 0.2677 + 5250TIP3 OH238308 2.165 2.733 0.617 0.3144 -0.0237 -0.0260 + 5250TIP3 H138309 2.109 2.704 0.689 1.0126 -1.4474 -0.0150 + 5250TIP3 H238310 2.245 2.764 0.659 -0.1329 1.2417 -0.0849 + 5251TIP3 OH238311 1.806 4.156 9.426 -0.0530 -0.4892 0.7905 + 5251TIP3 H138312 1.775 4.224 9.486 -0.1822 -0.2928 0.5061 + 5251TIP3 H238313 1.825 4.203 9.345 0.5218 -0.6862 0.8050 + 5252TIP3 OH238314 4.088 0.817 9.219 0.1930 0.1251 -0.4366 + 5252TIP3 H138315 4.067 0.901 9.180 -1.2778 -0.3018 -0.5940 + 5252TIP3 H238316 4.026 0.807 9.291 0.9864 -0.4026 0.2044 + 5253TIP3 OH238317 1.509 0.708 9.938 -0.1644 0.6746 0.6347 + 5253TIP3 H138318 1.473 0.772 9.999 2.5333 1.2983 1.7461 + 5253TIP3 H238319 1.544 0.638 9.994 0.0578 -0.0280 -0.3514 + 5254TIP3 OH238320 3.571 5.373 7.595 0.1184 -0.7884 0.0248 + 5254TIP3 H138321 3.535 5.459 7.572 0.6357 -1.5522 -4.7243 + 5254TIP3 H238322 3.666 5.389 7.603 -0.0759 -0.4884 2.4409 + 5255TIP3 OH238323 6.475 4.872 2.687 0.1438 -0.0329 -0.0856 + 5255TIP3 H138324 6.439 4.812 2.621 -0.2279 -0.4476 0.4849 + 5255TIP3 H238325 6.402 4.886 2.748 1.1697 -1.5734 1.5860 + 5256TIP3 OH238326 5.324 5.660 1.203 0.2592 -0.5021 0.0797 + 5256TIP3 H138327 5.281 5.706 1.132 -0.1306 0.7576 1.0804 + 5256TIP3 H238328 5.401 5.619 1.163 -0.5922 -0.8234 -1.2699 + 5257TIP3 OH238329 6.713 4.150 8.786 0.9697 -0.0388 0.1074 + 5257TIP3 H138330 6.737 4.058 8.787 -0.9644 -0.6181 -0.9922 + 5257TIP3 H238331 6.757 4.185 8.708 -0.5828 -0.7828 -1.1644 + 5258TIP3 OH238332 0.430 5.814 7.921 0.3023 -0.4535 -0.7390 + 5258TIP3 H138333 0.513 5.837 7.963 0.9010 -0.8676 -1.6771 + 5258TIP3 H238334 0.399 5.895 7.882 -0.4476 0.0263 0.7781 + 5259TIP3 OH238335 2.034 0.890 0.549 0.2811 0.1956 -0.5438 + 5259TIP3 H138336 2.044 0.969 0.495 -2.7866 0.7596 -0.4980 + 5259TIP3 H238337 2.077 0.821 0.499 -0.2226 1.1973 -2.4725 + 5260TIP3 OH238338 3.944 4.516 2.295 -0.2784 -0.0413 -0.0226 + 5260TIP3 H138339 3.995 4.447 2.252 0.1164 0.3080 -0.1114 + 5260TIP3 H238340 3.990 4.532 2.378 -1.3973 -1.1793 0.8725 + 5261TIP3 OH238341 5.323 4.676 3.233 0.1233 -0.2464 0.0707 + 5261TIP3 H138342 5.345 4.767 3.252 -0.0462 0.0513 -1.0591 + 5261TIP3 H238343 5.237 4.681 3.190 -0.2003 -1.0054 0.5966 + 5262TIP3 OH238344 3.701 6.955 8.207 -0.2530 0.4598 0.2046 + 5262TIP3 H138345 3.775 6.896 8.220 0.6337 1.0738 -1.6817 + 5262TIP3 H238346 3.625 6.906 8.238 0.8100 -0.5658 1.2687 + 5263TIP3 OH238347 4.394 6.235 2.151 0.1540 0.7280 -0.1259 + 5263TIP3 H138348 4.462 6.302 2.157 0.1173 0.7004 0.6419 + 5263TIP3 H238349 4.313 6.285 2.134 -0.1915 1.0815 2.1868 + 5264TIP3 OH238350 1.450 1.813 8.567 0.3172 -0.5429 -0.4474 + 5264TIP3 H138351 1.531 1.764 8.583 1.8773 2.2201 0.8035 + 5264TIP3 H238352 1.384 1.766 8.617 1.6781 -1.4976 0.5420 + 5265TIP3 OH238353 5.338 4.766 2.339 0.3780 0.2551 -0.6455 + 5265TIP3 H138354 5.315 4.821 2.414 0.0353 -0.3776 -0.2813 + 5265TIP3 H238355 5.257 4.721 2.316 1.0175 -1.3775 0.1331 + 5266TIP3 OH238356 4.403 3.450 8.028 0.1450 -0.0146 -0.2870 + 5266TIP3 H138357 4.359 3.430 7.946 0.1168 -1.4348 0.0348 + 5266TIP3 H238358 4.372 3.382 8.089 3.2283 -1.5313 -0.2138 + 5267TIP3 OH238359 4.768 2.227 1.775 0.0459 0.0388 0.3643 + 5267TIP3 H138360 4.752 2.155 1.835 -2.1896 -0.1444 -0.3868 + 5267TIP3 H238361 4.711 2.297 1.805 0.0867 0.5045 -0.6089 + 5268TIP3 OH238362 1.838 6.510 10.088 -0.1688 0.7563 -1.0342 + 5268TIP3 H138363 1.929 6.499 10.116 0.0872 -0.3501 -2.1850 + 5268TIP3 H238364 1.836 6.473 10.000 -1.5746 1.4691 -1.3268 + 5269TIP3 OH238365 7.243 5.043 9.768 -0.5371 0.2237 0.3286 + 5269TIP3 H138366 7.335 5.024 9.786 -0.4259 -0.3483 -0.7406 + 5269TIP3 H238367 7.238 5.048 9.673 -1.8587 -1.1726 0.2792 + 5270TIP3 OH238368 5.422 6.973 8.186 0.5125 -0.2183 0.5850 + 5270TIP3 H138369 5.352 6.952 8.124 1.0142 -0.7275 0.1714 + 5270TIP3 H238370 5.460 7.054 8.152 -0.1527 0.2937 1.0564 + 5271TIP3 OH238371 3.666 2.636 8.346 0.4291 0.6489 0.0458 + 5271TIP3 H138372 3.573 2.639 8.324 0.4513 -0.8290 -0.3702 + 5271TIP3 H238373 3.707 2.597 8.269 1.0526 -0.9724 1.1457 + 5272TIP3 OH238374 7.123 1.991 2.019 -0.0664 0.6189 -0.2993 + 5272TIP3 H138375 7.187 1.950 2.077 -0.8997 -0.6986 -0.2597 + 5272TIP3 H238376 7.147 1.959 1.932 0.6874 1.9432 -0.5998 + 5273TIP3 OH238377 5.712 0.564 7.385 -0.4012 0.1046 0.1096 + 5273TIP3 H138378 5.625 0.583 7.351 -0.5041 1.8824 1.2645 + 5273TIP3 H238379 5.771 0.592 7.315 -0.7216 -1.6942 -0.9430 + 5274TIP3 OH238380 0.207 3.012 9.280 -0.3801 -0.1334 -0.8260 + 5274TIP3 H138381 0.130 3.020 9.336 -0.0002 -0.2657 -0.2827 + 5274TIP3 H238382 0.267 2.955 9.329 1.6211 2.8521 0.4609 + 5275TIP3 OH238383 2.696 0.918 8.562 -0.1745 0.3354 0.5743 + 5275TIP3 H138384 2.719 1.002 8.523 0.0979 -0.2638 -0.6003 + 5275TIP3 H238385 2.763 0.902 8.628 -0.6402 1.3686 1.3142 + 5276TIP3 OH238386 4.060 4.645 0.795 -0.3090 -0.2590 -0.2527 + 5276TIP3 H138387 4.077 4.610 0.707 -0.5659 0.9464 -0.8030 + 5276TIP3 H238388 4.129 4.608 0.849 -0.3647 -1.3210 -0.8761 + 5277TIP3 OH238389 5.154 2.987 8.637 -1.1583 -0.4319 -0.2403 + 5277TIP3 H138390 5.228 2.941 8.676 -1.1971 0.9604 1.5803 + 5277TIP3 H238391 5.178 3.079 8.641 -2.8024 0.0201 0.0033 + 5278TIP3 OH238392 2.922 0.439 0.482 -0.4646 0.1399 -0.5994 + 5278TIP3 H138393 2.847 0.458 0.425 -1.2942 1.6287 0.8781 + 5278TIP3 H238394 2.995 0.488 0.444 -1.2165 1.8142 0.0109 + 5279TIP3 OH238395 4.253 6.599 1.677 -0.0867 0.8075 -0.8485 + 5279TIP3 H138396 4.250 6.691 1.705 -1.6204 0.8893 -1.1940 + 5279TIP3 H238397 4.199 6.596 1.599 1.3942 -0.0813 -1.8816 + 5280TIP3 OH238398 5.038 7.414 2.543 0.0972 0.4649 -0.0229 + 5280TIP3 H138399 4.984 7.399 2.465 -1.5803 -0.1196 1.1788 + 5280TIP3 H238400 5.127 7.394 2.514 -0.8045 -2.5858 -1.0919 + 5281TIP3 OH238401 5.453 5.918 8.720 -0.2289 -0.1146 -0.1941 + 5281TIP3 H138402 5.512 5.950 8.652 -0.7756 -2.6698 -1.9806 + 5281TIP3 H238403 5.502 5.849 8.764 -0.7493 -0.0799 0.4641 + 5282TIP3 OH238404 5.008 2.940 7.881 -0.3507 0.0086 0.0468 + 5282TIP3 H138405 5.088 2.976 7.918 0.3181 0.4582 -1.7393 + 5282TIP3 H238406 5.018 2.845 7.887 1.4471 -0.0300 -2.2994 + 5283TIP3 OH238407 0.734 1.444 10.042 0.7236 0.1451 0.1050 + 5283TIP3 H138408 0.793 1.444 9.967 0.4143 0.6456 -0.1383 + 5283TIP3 H238409 0.666 1.508 10.020 -0.6738 -1.3727 -0.2241 + 5284TIP3 OH238410 4.611 5.501 1.463 -0.2047 0.2456 0.6420 + 5284TIP3 H138411 4.531 5.505 1.516 0.2235 -0.2929 1.3430 + 5284TIP3 H238412 4.682 5.511 1.526 0.3206 -0.6126 0.2054 + 5285TIP3 OH238413 7.479 4.345 9.561 -0.4069 -0.0971 0.4002 + 5285TIP3 H138414 7.394 4.305 9.581 -0.6102 -0.7270 -1.4927 + 5285TIP3 H238415 7.515 4.369 9.646 -1.7980 -1.2354 1.3586 + 5286TIP3 OH238416 2.442 0.362 7.650 -0.1067 0.0847 0.1745 + 5286TIP3 H138417 2.348 0.377 7.664 -0.3210 -0.4218 -0.6500 + 5286TIP3 H238418 2.447 0.326 7.562 0.6840 -1.7251 0.9224 + 5287TIP3 OH238419 0.719 0.256 1.215 0.2305 0.0210 -0.8982 + 5287TIP3 H138420 0.758 0.339 1.188 -0.6408 -0.0937 -2.6548 + 5287TIP3 H238421 0.628 0.278 1.237 0.2865 -0.2990 -0.3284 + 5288TIP3 OH238422 4.947 6.458 8.650 0.0679 0.5598 0.3423 + 5288TIP3 H138423 4.981 6.477 8.562 0.2620 1.3062 0.5659 + 5288TIP3 H238424 4.855 6.437 8.636 -0.2971 2.1877 0.1003 + 5289TIP3 OH238425 6.171 5.812 10.017 0.4373 0.0874 -0.2761 + 5289TIP3 H138426 6.251 5.864 10.029 1.4841 -0.8793 -2.4838 + 5289TIP3 H238427 6.195 5.746 9.952 -1.8160 -1.0560 -0.0410 + 5290TIP3 OH238428 2.313 3.197 2.355 -0.0858 0.3766 0.6275 + 5290TIP3 H138429 2.261 3.124 2.389 -2.1016 2.1030 1.4932 + 5290TIP3 H238430 2.396 3.190 2.401 0.1071 -1.7806 0.1026 + 5291TIP3 OH238431 6.009 5.777 3.028 0.5553 0.0773 0.6104 + 5291TIP3 H138432 6.011 5.800 3.121 -1.4367 -1.5966 1.1427 + 5291TIP3 H238433 5.984 5.858 2.984 -1.0585 0.3088 1.8389 + 5292TIP3 OH238434 0.020 3.335 1.234 0.5365 -0.3707 -0.0591 + 5292TIP3 H138435 0.056 3.383 1.309 3.2647 -1.2756 -0.6871 + 5292TIP3 H238436 0.035 3.242 1.256 1.9432 -0.6355 -1.9100 + 5293TIP3 OH238437 7.052 4.278 7.872 -0.6442 -0.2950 -0.4443 + 5293TIP3 H138438 7.034 4.370 7.851 1.9347 1.2345 3.0004 + 5293TIP3 H238439 7.097 4.244 7.794 -0.6032 1.7378 -1.3777 + 5294TIP3 OH238440 2.682 1.026 0.291 0.1742 0.1662 -0.2318 + 5294TIP3 H138441 2.636 0.974 0.358 -1.3947 1.6940 -0.0444 + 5294TIP3 H238442 2.612 1.077 0.249 1.3736 0.5507 -1.8477 + 5295TIP3 OH238443 0.624 1.925 1.187 -0.5000 0.6775 -0.4727 + 5295TIP3 H138444 0.619 1.976 1.268 3.0125 0.1086 0.2815 + 5295TIP3 H238445 0.629 1.989 1.117 -0.2115 1.2807 0.0933 + 5296TIP3 OH238446 0.732 4.847 0.634 0.3718 0.3787 0.3161 + 5296TIP3 H138447 0.706 4.796 0.557 -1.0383 1.3163 0.1281 + 5296TIP3 H238448 0.714 4.790 0.708 0.5195 -0.0564 0.0229 + 5297TIP3 OH238449 5.591 4.704 0.111 -0.1904 0.2856 0.4359 + 5297TIP3 H138450 5.640 4.631 0.150 0.1497 1.6262 2.6832 + 5297TIP3 H238451 5.581 4.767 0.182 -0.4759 2.4639 -1.4235 + 5298TIP3 OH238452 4.481 6.175 0.072 0.4200 0.2345 0.1642 + 5298TIP3 H138453 4.481 6.151 0.165 -0.9090 -0.2145 0.0681 + 5298TIP3 H238454 4.390 6.195 0.053 0.5193 -0.5324 -1.2564 + 5299TIP3 OH238455 0.091 4.681 6.121 0.2563 -0.0854 0.0740 + 5299TIP3 H138456 0.162 4.628 6.084 -0.2407 -0.8352 0.1676 + 5299TIP3 H238457 0.110 4.770 6.092 1.3575 -0.2360 0.2884 + 5300TIP3 OH238458 4.832 3.053 1.313 -0.5032 0.1200 0.3779 + 5300TIP3 H138459 4.748 3.094 1.338 0.6060 2.6348 0.2998 + 5300TIP3 H238460 4.863 3.013 1.394 -1.1937 0.2886 0.7407 + 5301TIP3 OH238461 4.706 1.948 1.011 -0.0941 0.2368 0.2905 + 5301TIP3 H138462 4.685 1.968 0.920 3.6670 -3.6479 -1.8220 + 5301TIP3 H238463 4.760 2.021 1.040 -2.1288 2.0043 -0.0838 + 5302TIP3 OH238464 4.004 4.224 0.786 0.2856 -0.2343 -0.2409 + 5302TIP3 H138465 3.926 4.272 0.816 0.8099 0.6274 -0.1941 + 5302TIP3 H238466 3.972 4.165 0.719 -0.4066 0.1317 -0.2468 + 5303TIP3 OH238467 4.759 5.496 7.404 0.0820 0.0843 0.0871 + 5303TIP3 H138468 4.690 5.504 7.339 0.8179 -1.2698 -0.9111 + 5303TIP3 H238469 4.791 5.585 7.417 -1.9837 0.7737 0.7663 + 5304TIP3 OH238470 4.860 2.486 2.124 0.1967 0.4798 -0.0999 + 5304TIP3 H138471 4.837 2.576 2.145 2.8185 1.3855 -0.7724 + 5304TIP3 H238472 4.823 2.471 2.037 1.8031 1.8280 -1.0750 + 5305TIP3 OH238473 7.309 4.804 7.971 -0.2834 -0.2814 -0.5419 + 5305TIP3 H138474 7.314 4.715 8.006 -1.1249 -0.4083 -0.7162 + 5305TIP3 H238475 7.296 4.792 7.877 0.6992 0.0414 -0.7243 + 5306TIP3 OH238476 4.246 1.498 0.620 -0.0612 -0.0749 0.0986 + 5306TIP3 H138477 4.277 1.473 0.533 -0.1107 -0.3485 0.1614 + 5306TIP3 H238478 4.293 1.440 0.680 0.9765 0.9800 0.3562 + 5307TIP3 OH238479 0.656 6.370 2.760 -0.0323 -0.2440 0.6827 + 5307TIP3 H138480 0.644 6.460 2.731 2.0647 -0.0609 0.2074 + 5307TIP3 H238481 0.651 6.375 2.856 0.1117 0.3826 0.6617 + 5308TIP3 OH238482 3.390 7.362 0.678 0.2927 0.3729 -0.2903 + 5308TIP3 H138483 3.318 7.317 0.723 0.8618 0.8373 1.1302 + 5308TIP3 H238484 3.349 7.398 0.599 -0.5737 -1.0476 -0.5364 + 5309TIP3 OH238485 2.317 3.952 10.096 -0.4840 -0.3022 0.2208 + 5309TIP3 H138486 2.357 3.899 10.027 1.9066 0.7388 0.7123 + 5309TIP3 H238487 2.262 4.015 10.048 -2.7188 -2.5526 -0.4051 + 5310TIP3 OH238488 4.472 5.158 7.815 -0.5863 0.2938 -0.2844 + 5310TIP3 H138489 4.436 5.069 7.811 2.1995 -0.9049 -0.5719 + 5310TIP3 H238490 4.503 5.175 7.726 1.7407 0.2523 0.4737 + 5311TIP3 OH238491 0.310 1.866 2.097 -0.2040 -0.7154 -0.1755 + 5311TIP3 H138492 0.356 1.903 2.022 1.3028 -1.0403 0.5377 + 5311TIP3 H238493 0.236 1.925 2.112 0.0042 -0.1323 -1.3383 + 5312TIP3 OH238494 4.565 1.637 0.211 -0.5577 0.1209 -0.2275 + 5312TIP3 H138495 4.570 1.545 0.235 -0.7300 0.2960 0.5360 + 5312TIP3 H238496 4.584 1.684 0.293 0.6791 0.7672 -0.8623 + 5313TIP3 OH238497 4.240 7.289 1.397 0.7590 -0.2658 -0.0971 + 5313TIP3 H138498 4.317 7.242 1.429 1.9250 -0.2353 -2.6135 + 5313TIP3 H238499 4.274 7.374 1.369 -0.7266 0.8254 1.2640 + 5314TIP3 OH238500 2.693 5.329 1.055 -0.6253 -0.4209 -0.4976 + 5314TIP3 H138501 2.657 5.322 0.966 0.2317 -0.0880 -0.8863 + 5314TIP3 H238502 2.624 5.372 1.105 -0.7102 0.3774 -1.2706 + 5315TIP3 OH238503 5.056 5.290 7.030 -0.3198 0.3822 -0.1634 + 5315TIP3 H138504 5.057 5.356 6.961 0.1050 0.0277 -0.5061 + 5315TIP3 H238505 4.976 5.240 7.014 -0.1419 0.2004 -0.5019 + 5316TIP3 OH238506 5.772 6.308 8.527 0.1764 0.2244 -0.1295 + 5316TIP3 H138507 5.773 6.338 8.437 -0.6003 -2.0302 -0.9551 + 5316TIP3 H238508 5.750 6.215 8.522 -0.7887 0.2107 2.4260 + 5317TIP3 OH238509 3.750 4.728 9.075 -0.1595 -0.3765 -0.7354 + 5317TIP3 H138510 3.731 4.773 8.993 0.6818 -1.1779 -1.3868 + 5317TIP3 H238511 3.845 4.716 9.075 -0.2523 -1.2463 -0.1077 + 5318TIP3 OH238512 6.498 6.351 9.233 -0.5516 0.2221 -0.1098 + 5318TIP3 H138513 6.581 6.392 9.258 -0.2162 -0.3943 -0.2037 + 5318TIP3 H238514 6.520 6.295 9.159 -1.1354 0.3733 -0.4021 + 5319TIP3 OH238515 5.198 1.229 9.234 -0.0100 0.0343 0.0160 + 5319TIP3 H138516 5.276 1.178 9.259 -0.1035 0.0294 0.3072 + 5319TIP3 H238517 5.232 1.304 9.185 0.2273 0.3657 0.6797 + 5320TIP3 OH238518 4.442 2.181 7.799 0.1040 -0.3631 -0.4519 + 5320TIP3 H138519 4.383 2.118 7.841 0.1329 -3.4529 -4.4165 + 5320TIP3 H238520 4.389 2.222 7.731 1.2559 0.7524 -0.7120 + 5321TIP3 OH238521 1.797 5.062 0.312 -0.4749 0.1045 -0.3532 + 5321TIP3 H138522 1.718 5.015 0.284 0.6423 -2.8999 1.0965 + 5321TIP3 H238523 1.787 5.071 0.407 0.2923 0.9575 -0.3440 + 5322TIP3 OH238524 3.146 0.947 2.994 0.7591 -0.2790 0.2548 + 5322TIP3 H138525 3.167 1.038 3.015 1.0274 -0.4111 0.5810 + 5322TIP3 H238526 3.057 0.949 2.961 0.2962 -0.0669 1.4737 + 5323TIP3 OH238527 3.131 5.275 8.800 0.0957 0.7507 0.1809 + 5323TIP3 H138528 3.068 5.346 8.789 1.2036 1.5211 -1.6707 + 5323TIP3 H238529 3.150 5.246 8.710 0.2369 -1.3958 0.8518 + 5324TIP3 OH238530 6.177 1.970 1.402 -0.3976 -0.2245 0.3579 + 5324TIP3 H138531 6.144 2.034 1.465 -0.7109 0.7265 -0.7496 + 5324TIP3 H238532 6.170 2.013 1.317 -1.7816 -2.1880 -0.5848 + 5325TIP3 OH238533 3.129 1.182 1.666 -0.3461 0.1607 -0.4864 + 5325TIP3 H138534 3.216 1.181 1.706 -0.1514 0.4912 -0.8936 + 5325TIP3 H238535 3.146 1.189 1.572 -0.8199 0.5024 -0.5490 + 5326TIP3 OH238536 4.843 2.505 10.002 0.1202 -0.3878 -0.3239 + 5326TIP3 H138537 4.891 2.573 10.050 0.5143 -1.1195 0.3417 + 5326TIP3 H238538 4.909 2.460 9.951 0.1054 -1.1812 0.3365 + 5327TIP3 OH238539 0.811 6.766 8.139 -0.1537 -0.3757 -0.1352 + 5327TIP3 H138540 0.749 6.769 8.066 0.6282 0.1688 -0.7949 + 5327TIP3 H238541 0.895 6.747 8.097 0.2061 -0.6758 0.7019 + 5328TIP3 OH238542 0.486 0.539 0.706 0.1559 -0.4340 -0.2711 + 5328TIP3 H138543 0.487 0.499 0.793 1.9313 0.2769 0.0985 + 5328TIP3 H238544 0.578 0.538 0.678 -0.2870 -0.0787 -1.8731 + 5329TIP3 OH238545 3.706 0.878 2.150 0.6172 -0.3906 -0.2920 + 5329TIP3 H138546 3.784 0.825 2.135 0.0375 -1.4661 0.3857 + 5329TIP3 H238547 3.717 0.913 2.238 0.6827 0.0755 -0.4824 + 5330TIP3 OH238548 1.852 0.965 8.757 0.1390 -0.1171 -0.2030 + 5330TIP3 H138549 1.873 0.900 8.690 -0.5609 -1.5814 0.9348 + 5330TIP3 H238550 1.934 1.013 8.770 1.2700 -2.0358 0.2378 + 5331TIP3 OH238551 6.350 0.370 0.978 -0.6195 -0.0213 0.3930 + 5331TIP3 H138552 6.422 0.313 1.004 -2.0637 -1.2014 2.0585 + 5331TIP3 H238553 6.345 0.436 1.047 -0.8797 0.2727 0.0943 + 5332TIP3 OH238554 2.982 0.180 8.547 -0.0845 0.0900 -0.0022 + 5332TIP3 H138555 2.898 0.184 8.501 0.4453 1.5466 -0.9252 + 5332TIP3 H238556 3.034 0.118 8.496 0.3418 1.3478 -1.1376 + 5333TIP3 OH238557 6.406 4.397 8.762 -0.1797 -0.2275 0.9762 + 5333TIP3 H138558 6.344 4.395 8.834 -1.1590 -0.4448 0.1526 + 5333TIP3 H238559 6.352 4.391 8.683 0.8826 -0.4128 0.2309 + 5334TIP3 OH238560 1.328 6.442 1.590 0.3324 -0.3089 -0.0196 + 5334TIP3 H138561 1.293 6.353 1.589 -1.8900 0.4749 0.6960 + 5334TIP3 H238562 1.285 6.485 1.515 0.7173 0.3861 0.1526 + 5335TIP3 OH238563 2.694 5.334 7.896 0.5765 0.2122 -0.2562 + 5335TIP3 H138564 2.769 5.383 7.929 0.3198 0.0751 0.5525 + 5335TIP3 H238565 2.624 5.399 7.889 -0.1875 -0.2608 2.1999 + 5336TIP3 OH238566 3.864 5.724 8.591 -0.2608 0.0273 0.2891 + 5336TIP3 H138567 3.852 5.647 8.535 1.0851 -0.1208 0.1621 + 5336TIP3 H238568 3.796 5.717 8.658 -1.7682 0.0926 -1.1762 + 5337TIP3 OH238569 6.278 0.146 1.365 0.4450 0.0982 -0.7803 + 5337TIP3 H138570 6.335 0.149 1.442 2.6988 0.2939 -2.3900 + 5337TIP3 H238571 6.328 0.100 1.298 -1.0166 0.8472 -2.4856 + 5338TIP3 OH238572 7.449 7.461 0.039 0.1207 0.1918 0.6582 + 5338TIP3 H138573 7.444 7.538 -0.017 -0.1714 0.4580 1.0361 + 5338TIP3 H238574 7.528 7.415 0.012 0.7152 1.0294 0.9340 + 5339TIP3 OH238575 0.253 5.848 6.470 -0.1380 -0.3264 0.4153 + 5339TIP3 H138576 0.171 5.845 6.419 -2.0886 0.5790 3.2527 + 5339TIP3 H238577 0.285 5.758 6.469 -0.7000 -0.5455 -1.4064 + 5340TIP3 OH238578 5.884 0.240 7.546 -0.2224 -0.1919 0.1584 + 5340TIP3 H138579 5.905 0.166 7.490 -0.8735 1.3668 -2.2802 + 5340TIP3 H238580 5.960 0.297 7.541 -0.5801 0.3063 0.2613 + 5341TIP3 OH238581 7.384 5.855 0.277 0.0108 0.0253 0.2117 + 5341TIP3 H138582 7.435 5.782 0.243 -0.5712 0.0284 -0.6830 + 5341TIP3 H238583 7.333 5.818 0.349 1.1253 -0.0133 1.0244 + 5342TIP3 OH238584 7.345 4.464 8.934 -0.0019 0.5947 1.0261 + 5342TIP3 H138585 7.261 4.499 8.905 0.5785 0.4800 -0.9469 + 5342TIP3 H238586 7.351 4.379 8.892 1.4004 0.9086 0.5322 + 5343TIP3 OH238587 1.171 6.079 0.218 -0.2416 -0.0001 -0.2554 + 5343TIP3 H138588 1.080 6.077 0.189 -0.4116 -1.2705 0.2880 + 5343TIP3 H238589 1.219 6.036 0.147 -0.1170 0.3866 -0.4018 + 5344TIP3 OH238590 2.028 6.855 9.551 0.0716 -0.2826 0.7232 + 5344TIP3 H138591 2.116 6.893 9.556 1.0048 -2.1765 -0.4990 + 5344TIP3 H238592 2.022 6.820 9.463 -1.7922 -0.5568 0.9189 + 5345TIP3 OH238593 6.965 3.798 9.761 -0.0437 0.1471 -0.1164 + 5345TIP3 H138594 7.000 3.838 9.681 -1.1916 -1.8676 -1.7134 + 5345TIP3 H238595 6.907 3.729 9.730 -0.4336 -0.8016 2.4872 + 5346TIP3 OH238596 1.502 4.407 8.083 0.1251 0.6163 0.3509 + 5346TIP3 H138597 1.446 4.416 8.006 -0.7303 0.5004 0.9399 + 5346TIP3 H238598 1.454 4.346 8.139 0.8047 0.5951 0.9170 + 5347TIP3 OH238599 0.365 6.109 0.481 0.8980 -0.7465 -0.0862 + 5347TIP3 H138600 0.312 6.040 0.442 1.6236 -0.2130 -2.1396 + 5347TIP3 H238601 0.453 6.071 0.487 1.0368 -0.4273 -0.0713 + 5348TIP3 OH238602 0.429 2.575 7.721 0.2653 -0.3036 -0.3057 + 5348TIP3 H138603 0.422 2.602 7.813 1.9025 1.2833 -0.5715 + 5348TIP3 H238604 0.369 2.633 7.674 0.8836 0.2490 -0.4339 + 5349TIP3 OH238605 2.417 5.319 6.984 0.0884 0.3923 0.1617 + 5349TIP3 H138606 2.488 5.381 7.003 -1.2276 1.5762 1.5141 + 5349TIP3 H238607 2.450 5.235 7.016 0.1206 1.3046 2.7996 + 5350TIP3 OH238608 0.076 2.100 2.402 0.0248 -0.2959 -0.0738 + 5350TIP3 H138609 0.079 2.059 2.489 1.0506 -1.1377 -0.4841 + 5350TIP3 H238610 -0.015 2.128 2.392 -0.0476 0.0824 1.3868 + 5351TIP3 OH238611 3.884 6.277 9.447 -0.1257 0.3269 0.0223 + 5351TIP3 H138612 3.820 6.329 9.398 -0.0141 -0.7984 -1.3864 + 5351TIP3 H238613 3.844 6.190 9.454 0.7306 -0.0621 0.1811 + 5352TIP3 OH238614 3.900 5.195 1.530 0.0952 -0.4854 0.3099 + 5352TIP3 H138615 3.834 5.259 1.558 -0.2667 0.1713 -1.7921 + 5352TIP3 H238616 3.850 5.129 1.481 1.0214 0.9332 -2.8449 + 5353TIP3 OH238617 1.605 1.508 2.498 0.4834 -0.1883 0.3614 + 5353TIP3 H138618 1.586 1.540 2.586 0.3336 0.7777 -0.0085 + 5353TIP3 H238619 1.572 1.418 2.497 0.1625 -0.0864 1.1718 + 5354TIP3 OH238620 2.842 2.576 9.659 0.7479 -0.2447 0.1589 + 5354TIP3 H138621 2.768 2.529 9.619 0.5614 -0.2234 0.4727 + 5354TIP3 H238622 2.802 2.628 9.728 1.1042 -0.4977 0.5578 + 5355TIP3 OH238623 4.526 6.898 9.912 0.1540 -0.6115 0.5671 + 5355TIP3 H138624 4.561 6.920 9.999 -0.1613 0.9391 0.3292 + 5355TIP3 H238625 4.497 6.808 9.921 -0.5974 -0.2550 2.3319 + 5356TIP3 OH238626 2.636 5.529 9.155 -0.2593 -0.1002 -0.2088 + 5356TIP3 H138627 2.648 5.614 9.113 1.2220 0.4297 1.1904 + 5356TIP3 H238628 2.543 5.508 9.141 -0.6200 1.6768 -0.6695 + 5357TIP3 OH238629 4.193 5.887 1.557 0.4267 0.0143 -0.1187 + 5357TIP3 H138630 4.251 5.815 1.532 -1.2719 -1.0558 -1.1639 + 5357TIP3 H238631 4.193 5.945 1.481 1.7063 1.1412 0.6785 + 5358TIP3 OH238632 3.484 6.039 0.432 -0.4233 0.2205 -0.1010 + 5358TIP3 H138633 3.554 6.003 0.487 -0.0910 1.3417 0.2237 + 5358TIP3 H238634 3.472 5.973 0.363 0.4670 -0.3047 0.2264 + 5359TIP3 OH238635 0.861 4.524 0.789 -0.7979 -0.2131 0.1836 + 5359TIP3 H138636 0.885 4.448 0.841 -2.6643 -0.1959 1.1655 + 5359TIP3 H238637 0.773 4.504 0.756 -2.0212 2.0747 1.7326 + 5360TIP3 OH238638 2.453 4.808 8.731 -0.3218 -0.0381 0.2237 + 5360TIP3 H138639 2.538 4.783 8.767 0.3442 -0.1576 -1.3349 + 5360TIP3 H238640 2.411 4.724 8.710 -0.8823 0.0169 1.0776 + 5361TIP3 OH238641 1.081 5.655 8.246 -0.6658 -0.1613 -0.2060 + 5361TIP3 H138642 1.141 5.593 8.203 -1.2057 -0.9119 0.0907 + 5361TIP3 H238643 1.095 5.738 8.201 0.4184 -0.3784 -0.3043 + 5362TIP3 OH238644 5.490 2.421 8.847 -0.8857 0.0256 -0.1011 + 5362TIP3 H138645 5.450 2.366 8.781 1.1118 -0.0068 -1.3759 + 5362TIP3 H238646 5.522 2.498 8.799 -2.9706 2.0540 1.5117 + 5363TIP3 OH238647 0.172 7.326 3.225 -0.3769 -0.1277 0.1977 + 5363TIP3 H138648 0.224 7.406 3.229 -0.0291 -0.1268 -2.4572 + 5363TIP3 H238649 0.081 7.357 3.221 -0.4162 -0.0075 1.4943 + 5364TIP3 OH238650 4.439 2.577 8.617 0.8507 -0.5524 -0.4756 + 5364TIP3 H138651 4.479 2.586 8.704 0.0936 -0.6670 -0.1049 + 5364TIP3 H238652 4.370 2.512 8.629 1.2267 -1.1201 -1.3481 + 5365TIP3 OH238653 2.388 0.372 2.009 0.3850 -0.4283 0.6128 + 5365TIP3 H138654 2.325 0.302 1.992 1.1608 -0.8797 -0.5114 + 5365TIP3 H238655 2.341 0.433 2.066 -1.0231 -0.8094 -0.0866 + 5366TIP3 OH238656 6.221 6.930 9.239 0.4692 0.0397 0.4222 + 5366TIP3 H138657 6.170 7.005 9.209 0.5401 -0.7557 -1.8526 + 5366TIP3 H238658 6.306 6.967 9.263 0.4626 0.7183 -0.5459 + 5367TIP3 OH238659 4.554 2.165 1.339 0.0254 0.4759 -0.2402 + 5367TIP3 H138660 4.549 2.159 1.435 1.2462 -0.6021 -0.2016 + 5367TIP3 H238661 4.466 2.189 1.311 -0.0730 1.9972 1.2227 + 5368TIP3 OH238662 1.507 5.838 1.151 -0.1300 0.2961 0.3253 + 5368TIP3 H138663 1.569 5.880 1.091 0.3963 1.1560 1.4140 + 5368TIP3 H238664 1.551 5.842 1.236 -0.4621 -1.6958 0.6344 + 5369TIP3 OH238665 4.947 3.073 2.449 0.0865 -0.1913 0.0926 + 5369TIP3 H138666 4.892 3.004 2.487 -0.5361 -0.7449 -1.7256 + 5369TIP3 H238667 4.887 3.146 2.436 -0.1134 -0.5676 -1.2714 + 5370TIP3 OH238668 1.082 5.674 1.224 -0.5106 -0.2879 0.4001 + 5370TIP3 H138669 1.134 5.638 1.296 -0.7900 -0.5975 0.4513 + 5370TIP3 H238670 0.993 5.645 1.242 -0.4674 -0.9963 -0.4613 + 5371TIP3 OH238671 3.492 0.523 2.739 -0.4854 -0.2028 -0.1855 + 5371TIP3 H138672 3.473 0.530 2.833 -0.1396 1.4267 -0.1986 + 5371TIP3 H238673 3.584 0.496 2.736 0.2251 1.9823 0.0217 + 5372TIP3 OH238674 4.124 2.001 7.303 0.1215 0.2241 0.1074 + 5372TIP3 H138675 4.174 2.079 7.276 -0.7667 0.2731 -1.5155 + 5372TIP3 H238676 4.181 1.928 7.281 0.6704 0.3733 0.9867 + 5373TIP3 OH238677 7.165 4.785 9.863 -0.1430 -0.5293 -0.0168 + 5373TIP3 H138678 7.199 4.749 9.781 -0.2001 -0.3251 -0.1304 + 5373TIP3 H238679 7.170 4.880 9.852 0.1485 -0.5012 0.3417 + 5374TIP3 OH238680 4.741 3.394 9.261 0.3270 0.1865 0.3504 + 5374TIP3 H138681 4.701 3.330 9.202 0.1097 0.0987 0.5900 + 5374TIP3 H238682 4.684 3.395 9.337 -0.5515 1.8443 -0.3042 + 5375TIP3 OH238683 4.504 3.312 8.769 0.3469 -0.3059 -0.1706 + 5375TIP3 H138684 4.470 3.389 8.815 0.7130 -0.2639 0.0279 + 5375TIP3 H238685 4.565 3.347 8.705 -0.7082 -0.3001 -1.2138 + 5376TIP3 OH238686 6.480 7.540 0.904 -0.6414 -0.7109 0.2157 + 5376TIP3 H138687 6.482 7.445 0.902 1.1760 -0.7024 -0.6249 + 5376TIP3 H238688 6.572 7.566 0.898 -1.1177 1.1048 0.0863 + 5377TIP3 OH238689 4.774 6.644 2.153 -0.5365 0.2419 0.3739 + 5377TIP3 H138690 4.734 6.557 2.155 0.4704 -0.2149 1.2007 + 5377TIP3 H238691 4.721 6.693 2.089 0.1844 -1.5870 -1.7190 + 5378TIP3 OH238692 2.755 4.291 2.807 -0.1477 0.6072 0.0743 + 5378TIP3 H138693 2.662 4.271 2.799 -0.2115 1.0766 -0.3877 + 5378TIP3 H238694 2.799 4.208 2.792 -0.4339 0.6764 -1.2212 + 5379TIP3 OH238695 2.459 6.112 2.770 -0.4537 -0.0076 -0.0581 + 5379TIP3 H138696 2.375 6.069 2.755 -0.7441 0.4350 0.2769 + 5379TIP3 H238697 2.517 6.042 2.798 -1.4108 0.0782 2.3482 + 5380TIP3 OH238698 4.571 1.228 3.369 -0.2530 0.1603 -0.2534 + 5380TIP3 H138699 4.571 1.166 3.296 -0.4755 0.1256 -0.2241 + 5380TIP3 H238700 4.573 1.314 3.328 0.4233 0.1326 -0.2906 + 5381TIP3 OH238701 3.963 0.710 1.036 0.8184 0.1392 0.0271 + 5381TIP3 H138702 4.013 0.640 1.078 -0.1148 -0.9322 -0.5846 + 5381TIP3 H238703 3.913 0.749 1.107 0.6915 -0.4025 0.2443 + 5382TIP3 OH238704 4.584 2.944 1.050 0.1441 0.0557 -0.1030 + 5382TIP3 H138705 4.616 2.894 1.126 -0.2510 0.7599 0.5441 + 5382TIP3 H238706 4.656 3.003 1.028 0.6816 -0.8923 -0.9821 + 5383TIP3 OH238707 6.760 2.919 2.574 0.0314 -0.4829 -0.2551 + 5383TIP3 H138708 6.755 2.927 2.669 0.0714 -0.7614 -0.2301 + 5383TIP3 H238709 6.700 2.986 2.541 0.2335 -0.1940 -0.0389 + 5384TIP3 OH238710 2.565 3.921 6.869 -0.5333 0.3969 -0.4994 + 5384TIP3 H138711 2.484 3.871 6.866 -0.3081 -0.1262 1.1811 + 5384TIP3 H238712 2.631 3.864 6.830 -0.7146 0.2904 -0.6457 + 5385TIP3 OH238713 6.184 3.937 0.747 -0.1211 0.5060 -0.2293 + 5385TIP3 H138714 6.237 3.963 0.823 1.4735 1.7087 -1.6973 + 5385TIP3 H238715 6.217 3.990 0.675 -1.7684 -0.4291 -1.7483 + 5386TIP3 OH238716 0.280 4.318 2.898 0.4131 0.0182 0.4007 + 5386TIP3 H138717 0.261 4.411 2.910 0.3892 0.5228 -2.6679 + 5386TIP3 H238718 0.373 4.309 2.918 0.2841 0.5561 1.2817 + 5387TIP3 OH238719 5.533 0.273 8.749 -0.3555 -0.1160 0.4878 + 5387TIP3 H138720 5.498 0.333 8.683 -0.2962 0.2616 0.8041 + 5387TIP3 H238721 5.568 0.200 8.697 -0.6493 0.0013 0.1182 + 5388TIP3 OH238722 2.092 6.064 7.652 -0.3938 0.1445 -0.2535 + 5388TIP3 H138723 2.000 6.089 7.657 0.0035 1.6291 -0.0267 + 5388TIP3 H238724 2.137 6.144 7.625 0.9597 -0.2807 0.6515 + 5389TIP3 OH238725 5.505 1.140 8.155 -0.6516 -0.4628 0.1624 + 5389TIP3 H138726 5.510 1.210 8.220 -0.8323 -1.0580 0.8285 + 5389TIP3 H238727 5.499 1.186 8.071 0.8967 0.3231 0.4351 + 5390TIP3 OH238728 3.927 1.466 1.419 -0.1760 0.1750 -0.0535 + 5390TIP3 H138729 4.009 1.440 1.376 -0.1698 -0.2502 0.2062 + 5390TIP3 H238730 3.890 1.532 1.362 -1.5159 -2.2399 -2.1712 + 5391TIP3 OH238731 3.193 6.803 1.940 -0.1771 -0.7361 -0.1737 + 5391TIP3 H138732 3.101 6.823 1.923 0.2492 0.2073 -1.5443 + 5391TIP3 H238733 3.223 6.876 1.995 -0.0660 -0.6583 -0.3375 + 5392TIP3 OH238734 4.515 0.752 0.446 0.5296 0.7095 -0.0470 + 5392TIP3 H138735 4.597 0.765 0.400 0.8013 1.3883 0.6001 + 5392TIP3 H238736 4.476 0.674 0.406 0.2159 1.8683 -2.1639 + 5393TIP3 OH238737 2.495 3.532 0.908 -0.3494 -0.8186 -0.1740 + 5393TIP3 H138738 2.406 3.567 0.914 -0.4774 -1.1289 -0.2333 + 5393TIP3 H238739 2.550 3.609 0.894 -0.4895 -0.5036 0.8901 + 5394TIP3 OH238740 3.228 6.753 1.514 -0.2197 0.0249 0.1410 + 5394TIP3 H138741 3.206 6.806 1.437 -1.0181 -1.4645 -0.7005 + 5394TIP3 H238742 3.146 6.709 1.536 0.4072 -0.8098 0.8430 + 5395TIP3 OH238743 3.340 2.718 0.999 0.1741 0.0353 -0.0030 + 5395TIP3 H138744 3.367 2.794 0.949 -2.1076 0.3432 -0.8968 + 5395TIP3 H238745 3.308 2.753 1.082 2.9723 -0.3850 1.3536 + 5396TIP3 OH238746 3.084 0.867 0.474 0.4075 0.3151 -0.1312 + 5396TIP3 H138747 3.077 0.832 0.563 -2.0421 0.2404 -0.2729 + 5396TIP3 H238748 3.004 0.837 0.431 0.0999 2.7957 -1.4491 + 5397TIP3 OH238749 1.031 0.566 9.322 0.0494 -0.2352 -0.0207 + 5397TIP3 H138750 1.084 0.531 9.250 -0.7487 -0.5048 -0.4932 + 5397TIP3 H238751 0.959 0.612 9.278 -1.3389 -1.7351 0.5581 + 5398TIP3 OH238752 7.361 4.336 9.947 0.1034 0.1451 0.2472 + 5398TIP3 H138753 7.441 4.362 9.900 1.0531 -0.0872 1.6688 + 5398TIP3 H238754 7.365 4.240 9.949 0.4912 0.1679 1.4374 + 5399TIP3 OH238755 6.749 0.307 7.964 -0.3487 0.4702 0.5450 + 5399TIP3 H138756 6.728 0.387 8.012 -1.9181 0.0635 0.6125 + 5399TIP3 H238757 6.800 0.254 8.025 1.2310 1.6388 0.2901 + 5400TIP3 OH238758 2.661 3.855 2.993 -0.6919 -0.7912 0.4781 + 5400TIP3 H138759 2.757 3.860 2.999 -0.7160 -0.7040 0.8187 + 5400TIP3 H238760 2.639 3.770 3.029 -0.8657 -0.1106 2.0797 + 5401TIP3 OH238761 6.425 6.155 9.524 0.5214 0.2009 0.1315 + 5401TIP3 H138762 6.338 6.125 9.552 0.9468 -0.4985 0.7204 + 5401TIP3 H238763 6.453 6.090 9.459 0.2874 0.8511 -0.6399 + 5402TIP3 OH238764 5.980 4.929 0.009 0.3667 -0.1248 0.3283 + 5402TIP3 H138765 5.940 4.965 0.088 0.4504 1.8064 -0.4552 + 5402TIP3 H238766 5.907 4.902 -0.046 0.2493 0.2390 0.3051 + 5403TIP3 OH238767 3.213 2.033 7.175 -0.8270 0.5009 0.2474 + 5403TIP3 H138768 3.219 2.111 7.119 -1.4601 -1.2651 -2.4664 + 5403TIP3 H238769 3.156 1.973 7.127 -1.7895 -1.0158 3.0646 + 5404TIP3 OH238770 5.022 6.492 7.473 -0.0286 -0.1987 0.1088 + 5404TIP3 H138771 4.996 6.509 7.382 -1.4925 1.5227 0.8002 + 5404TIP3 H238772 4.941 6.496 7.522 1.0545 1.8313 1.8921 + 5405TIP3 OH238773 2.305 5.401 6.675 -0.3739 -0.0794 0.6618 + 5405TIP3 H138774 2.254 5.424 6.598 0.0232 -0.2894 0.3347 + 5405TIP3 H238775 2.240 5.390 6.744 -0.7322 0.0913 0.3552 + 5406TIP3 OH238776 5.694 6.757 8.085 -0.2610 0.0699 -0.0607 + 5406TIP3 H138777 5.667 6.847 8.063 0.4860 0.3726 0.2392 + 5406TIP3 H238778 5.636 6.732 8.157 2.5608 2.1324 3.2501 + 5407TIP3 OH238779 6.123 7.064 6.945 0.2752 -0.6789 -0.4358 + 5407TIP3 H138780 6.041 7.106 6.918 1.1813 1.2200 -0.4440 + 5407TIP3 H238781 6.189 7.132 6.931 1.5978 -1.5756 1.2214 + 5408TIP3 OH238782 4.966 3.280 1.757 -0.0513 -0.2331 0.1003 + 5408TIP3 H138783 5.041 3.245 1.804 0.8928 -0.6027 -1.6021 + 5408TIP3 H238784 5.000 3.355 1.708 -1.0353 0.2388 0.1080 + 5409TIP3 OH238785 6.037 1.762 3.300 0.2594 0.1064 0.0120 + 5409TIP3 H138786 5.942 1.770 3.313 0.2599 -0.3210 0.2874 + 5409TIP3 H238787 6.074 1.825 3.362 0.1057 1.7529 -1.4918 + 5410TIP3 OH238788 3.142 2.598 0.362 -0.0022 -0.3246 -0.5839 + 5410TIP3 H138789 3.227 2.557 0.349 -0.1010 -0.8650 0.3666 + 5410TIP3 H238790 3.160 2.692 0.365 0.2848 -0.2914 -2.3448 + 5411TIP3 OH238791 6.785 5.395 0.024 0.7328 -0.1962 -0.0369 + 5411TIP3 H138792 6.758 5.467 0.081 -3.4655 -2.1865 0.8525 + 5411TIP3 H238793 6.775 5.429 -0.065 -4.1669 -0.1864 0.2217 + 5412TIP3 OH238794 5.922 1.767 7.889 -0.3700 0.3254 -0.8312 + 5412TIP3 H138795 6.000 1.722 7.920 -0.2441 0.4068 -1.0295 + 5412TIP3 H238796 5.940 1.785 7.796 -0.0697 1.5402 -0.5450 + 5413TIP3 OH238797 3.405 3.419 2.086 0.4372 1.0285 -0.0059 + 5413TIP3 H138798 3.370 3.450 2.169 2.8963 3.9645 0.1040 + 5413TIP3 H238799 3.471 3.354 2.110 -3.1206 -3.0787 -0.1459 + 5414TIP3 OH238800 4.130 2.832 3.203 -0.2519 -0.5223 0.2129 + 5414TIP3 H138801 4.178 2.846 3.121 -0.8389 1.6557 0.1813 + 5414TIP3 H238802 4.063 2.768 3.181 -0.5533 0.2119 -1.0883 + 5415TIP3 OH238803 6.149 1.894 3.018 -0.2703 -0.3649 -0.0141 + 5415TIP3 H138804 6.072 1.946 2.996 -0.8450 -1.8766 -1.8184 + 5415TIP3 H238805 6.220 1.958 3.023 -0.9767 0.6499 -2.0049 + 5416TIP3 OH238806 4.736 2.291 0.969 0.1878 -0.5014 -0.0310 + 5416TIP3 H138807 4.645 2.272 0.946 -0.0033 0.1618 0.1553 + 5416TIP3 H238808 4.782 2.295 0.885 -0.1681 0.2399 -0.1916 + 5417TIP3 OH238809 1.184 5.034 1.919 0.4366 0.1975 0.6107 + 5417TIP3 H138810 1.264 5.054 1.870 0.0463 1.3620 0.4138 + 5417TIP3 H238811 1.124 5.106 1.898 -1.1159 -1.2558 -0.2098 + 5418TIP3 OH238812 6.089 5.240 3.789 0.3225 -0.1175 -0.6271 + 5418TIP3 H138813 6.117 5.150 3.769 0.1943 -0.9845 2.5203 + 5418TIP3 H238814 6.006 5.251 3.743 -0.9042 -2.5726 0.7974 + 5419TIP3 OH238815 4.107 6.522 8.050 0.3202 0.5152 -0.0442 + 5419TIP3 H138816 4.202 6.517 8.036 0.6409 -1.2800 2.1431 + 5419TIP3 H238817 4.097 6.514 8.145 -2.0499 0.7407 -0.2251 + 5420TIP3 OH238818 0.041 4.417 9.839 -0.8794 0.1231 0.1614 + 5420TIP3 H138819 0.015 4.500 9.879 -1.3530 -0.7650 1.7754 + 5420TIP3 H238820 0.097 4.375 9.904 1.4319 0.2124 -1.6405 + 5421TIP3 OH238821 5.405 3.467 9.376 0.0406 0.0306 -0.0247 + 5421TIP3 H138822 5.461 3.544 9.376 -0.5712 0.4900 -0.0331 + 5421TIP3 H238823 5.316 3.502 9.378 -0.2508 -0.6759 -0.0534 + 5422TIP3 OH238824 3.771 3.490 2.819 0.3055 0.1832 0.3005 + 5422TIP3 H138825 3.791 3.557 2.885 0.9108 -1.1882 1.5608 + 5422TIP3 H238826 3.734 3.540 2.746 2.5704 2.1374 0.3649 + 5423TIP3 OH238827 6.252 4.655 0.176 -0.8978 -0.1122 0.4921 + 5423TIP3 H138828 6.208 4.713 0.114 -0.4575 -0.8964 -0.5834 + 5423TIP3 H238829 6.330 4.702 0.202 -1.7020 0.7482 1.4337 + 5424TIP3 OH238830 2.764 2.574 0.163 0.0792 -0.1969 -0.7094 + 5424TIP3 H138831 2.832 2.629 0.202 -0.7716 0.6830 -0.4406 + 5424TIP3 H238832 2.806 2.489 0.150 0.5068 -0.4268 1.7776 + 5425TIP3 OH238833 4.922 4.804 2.810 -0.0578 -0.1760 -0.0138 + 5425TIP3 H138834 4.942 4.779 2.900 -0.5841 -0.3251 0.0636 + 5425TIP3 H238835 4.882 4.891 2.817 1.7786 0.7409 -0.2820 + 5426TIP3 OH238836 0.021 4.086 2.420 -0.2642 0.0223 -0.5486 + 5426TIP3 H138837 0.111 4.110 2.398 0.2178 -1.7609 -0.6784 + 5426TIP3 H238838 -0.020 4.066 2.336 -0.4406 -0.2727 -0.3955 + 5427TIP3 OH238839 5.905 0.398 2.526 -0.1825 0.4787 -0.3535 + 5427TIP3 H138840 5.972 0.377 2.590 -0.5273 1.8426 0.4985 + 5427TIP3 H238841 5.828 0.348 2.553 0.0344 0.0984 -0.4369 + 5428TIP3 OH238842 1.900 2.601 10.103 0.6104 0.5898 0.1070 + 5428TIP3 H138843 1.906 2.636 10.192 -0.1580 -1.2308 0.9315 + 5428TIP3 H238844 1.972 2.538 10.098 0.2308 0.1900 -0.3247 + 5429TIP3 OH238845 6.572 1.757 8.326 -0.5601 -0.0118 0.4520 + 5429TIP3 H138846 6.636 1.687 8.316 -1.3759 -0.6774 -0.2337 + 5429TIP3 H238847 6.614 1.819 8.386 -0.1784 -1.5063 1.7976 + 5430TIP3 OH238848 6.767 4.546 2.414 -0.1644 0.6510 0.1624 + 5430TIP3 H138849 6.783 4.640 2.421 -0.7951 0.7165 0.8655 + 5430TIP3 H238850 6.814 4.508 2.488 0.4638 0.3605 -0.3811 + 5431TIP3 OH238851 5.097 5.223 6.555 0.4817 -0.3927 0.1629 + 5431TIP3 H138852 5.049 5.302 6.581 1.5714 0.9702 -1.7001 + 5431TIP3 H238853 5.030 5.165 6.519 -0.4076 -0.5839 1.9988 + 5432TIP3 OH238854 0.683 3.687 9.961 -0.0420 -0.2768 0.1948 + 5432TIP3 H138855 0.725 3.675 9.876 -0.7433 -0.4106 -0.1318 + 5432TIP3 H238856 0.741 3.749 10.007 0.4630 -0.3864 -0.2811 + 5433TIP3 OH238857 6.486 3.398 1.012 -0.4110 0.0767 0.0573 + 5433TIP3 H138858 6.542 3.321 0.999 0.9716 1.4207 -2.8232 + 5433TIP3 H238859 6.539 3.472 0.982 -2.4785 1.9031 0.6197 + 5434TIP3 OH238860 1.812 0.371 9.060 0.1531 0.5248 -0.0055 + 5434TIP3 H138861 1.777 0.334 9.141 2.5563 -3.3810 -0.4730 + 5434TIP3 H238862 1.763 0.327 8.990 -0.8232 2.6935 -0.7848 + 5435TIP3 OH238863 0.521 2.983 2.836 -0.5011 0.3261 0.6686 + 5435TIP3 H138864 0.568 2.924 2.895 -1.9435 0.5389 2.1010 + 5435TIP3 H238865 0.441 2.936 2.813 0.0510 0.2215 -1.2363 + 5436TIP3 OH238866 4.391 3.755 7.519 0.2423 -0.9593 -0.5299 + 5436TIP3 H138867 4.480 3.786 7.505 -0.7083 2.7200 0.6178 + 5436TIP3 H238868 4.358 3.805 7.593 -2.4548 -3.0527 -0.1194 + 5437TIP3 OH238869 0.928 7.422 8.219 -0.5175 -0.6024 -0.2905 + 5437TIP3 H138870 0.934 7.328 8.236 -1.7585 -0.2810 2.3289 + 5437TIP3 H238871 1.019 7.452 8.218 -0.1738 -1.5619 0.6146 + 5438TIP3 OH238872 0.493 6.932 7.578 -0.3919 0.2410 1.0001 + 5438TIP3 H138873 0.568 6.942 7.520 -1.3182 -0.4060 -0.3551 + 5438TIP3 H238874 0.508 6.996 7.648 -0.9727 3.8246 -1.8280 + 5439TIP3 OH238875 4.773 3.113 9.585 -0.2869 0.1368 -0.1729 + 5439TIP3 H138876 4.795 3.113 9.678 1.0869 0.0246 -0.4754 + 5439TIP3 H238877 4.803 3.198 9.554 0.3630 -0.2886 -0.7404 + 5440TIP3 OH238878 0.441 4.921 2.938 -0.0951 -0.3097 -0.1614 + 5440TIP3 H138879 0.375 4.990 2.942 1.0624 0.8237 0.0538 + 5440TIP3 H238880 0.469 4.908 3.029 -0.2582 -1.0297 -0.2045 + 5441TIP3 OH238881 7.410 6.299 2.805 0.1184 0.7575 -0.3571 + 5441TIP3 H138882 7.413 6.213 2.847 -1.0867 0.5527 -0.6737 + 5441TIP3 H238883 7.502 6.318 2.784 0.2391 -1.4600 -2.2811 + 5442TIP3 OH238884 5.729 7.092 0.412 -0.0540 0.1882 -0.6385 + 5442TIP3 H138885 5.684 7.057 0.336 -1.2693 0.3608 -0.0158 + 5442TIP3 H238886 5.660 7.130 0.466 0.8602 0.6568 0.2411 + 5443TIP3 OH238887 3.469 5.165 7.776 -0.6595 -0.4921 -0.1817 + 5443TIP3 H138888 3.530 5.101 7.739 -0.8823 -0.1136 -1.2405 + 5443TIP3 H238889 3.460 5.231 7.708 -0.3458 0.7425 0.9280 + 5444TIP3 OH238890 4.805 3.713 3.103 0.0058 -0.3426 0.2547 + 5444TIP3 H138891 4.734 3.756 3.055 0.0189 -0.3189 0.2562 + 5444TIP3 H238892 4.775 3.624 3.117 0.1236 -0.4304 -0.0480 + 5445TIP3 OH238893 1.517 4.376 9.284 0.0929 0.2325 -0.0871 + 5445TIP3 H138894 1.510 4.302 9.345 -0.0934 0.7593 0.5503 + 5445TIP3 H238895 1.434 4.423 9.294 -0.1227 0.0773 -1.0904 + 5446TIP3 OH238896 6.860 3.350 7.370 0.3236 0.1044 0.1284 + 5446TIP3 H138897 6.904 3.303 7.441 -1.0988 -0.5568 0.5954 + 5446TIP3 H238898 6.923 3.346 7.298 1.1254 -0.6379 0.8333 + 5447TIP3 OH238899 3.850 0.498 0.902 0.2627 -0.3365 -0.2953 + 5447TIP3 H138900 3.871 0.579 0.948 0.5987 -0.5056 -0.1533 + 5447TIP3 H238901 3.754 0.491 0.908 0.2264 0.0848 -0.3711 + 5448TIP3 OH238902 5.727 2.283 2.713 0.2464 -0.3054 0.8005 + 5448TIP3 H138903 5.785 2.352 2.745 0.9498 -0.7464 0.4939 + 5448TIP3 H238904 5.709 2.230 2.791 1.4231 -0.9898 0.6453 + 5449TIP3 OH238905 7.287 1.138 8.446 0.4369 0.1471 -0.3895 + 5449TIP3 H138906 7.263 1.127 8.354 -2.0100 0.4190 0.1455 + 5449TIP3 H238907 7.272 1.231 8.464 0.6416 0.0431 0.3484 + 5450TIP3 OH238908 0.909 5.462 7.094 1.6148 0.0072 0.3951 + 5450TIP3 H138909 0.929 5.466 7.000 -1.1453 0.2349 -0.2713 + 5450TIP3 H238910 0.861 5.543 7.112 -1.5735 -1.8203 0.9450 + 5451TIP3 OH238911 2.361 3.619 7.841 -0.3877 -0.3209 0.2547 + 5451TIP3 H138912 2.331 3.706 7.867 -0.1787 -0.0638 -0.3289 + 5451TIP3 H238913 2.454 3.632 7.820 0.1054 -1.0498 1.8228 + 5452TIP3 OH238914 2.673 3.760 8.078 0.0993 0.0800 0.3058 + 5452TIP3 H138915 2.676 3.703 8.155 1.9889 0.4184 0.5326 + 5452TIP3 H238916 2.587 3.801 8.081 -0.2397 -0.6874 1.6708 + 5453TIP3 OH238917 0.595 4.434 1.407 -0.4318 0.0898 0.1392 + 5453TIP3 H138918 0.673 4.435 1.463 2.0375 2.2295 -2.9483 + 5453TIP3 H238919 0.583 4.526 1.382 -0.0101 -0.8498 -4.3550 + 5454TIP3 OH238920 3.435 5.679 1.075 0.0514 0.0120 -0.6644 + 5454TIP3 H138921 3.378 5.755 1.074 1.8472 1.4452 -0.4035 + 5454TIP3 H238922 3.439 5.653 1.167 -1.0088 -0.7936 -0.8270 + 5455TIP3 OH238923 3.154 2.900 8.433 -0.4441 0.5046 -0.8017 + 5455TIP3 H138924 3.077 2.950 8.461 -2.2814 -2.2854 -0.5260 + 5455TIP3 H238925 3.134 2.871 8.345 0.1681 -0.4623 -0.6424 + 5456TIP3 OH238926 2.062 4.941 1.268 0.2769 0.4721 0.3749 + 5456TIP3 H138927 2.062 4.891 1.186 -0.7955 2.8750 -1.1777 + 5456TIP3 H238928 2.141 4.911 1.313 0.3051 -1.7424 -0.9812 + 5457TIP3 OH238929 5.557 6.578 8.784 -0.4460 0.2082 -0.4161 + 5457TIP3 H138930 5.550 6.490 8.747 -1.6393 0.5639 -1.0915 + 5457TIP3 H238931 5.537 6.567 8.877 -1.0783 -0.1690 -0.5944 + 5458TIP3 OH238932 3.579 2.834 7.506 -0.6221 -0.3227 0.5969 + 5458TIP3 H138933 3.595 2.759 7.564 -0.0282 -1.3568 -0.8478 + 5458TIP3 H238934 3.522 2.799 7.438 -1.4198 0.9095 0.6137 + 5459TIP3 OH238935 6.403 1.752 3.158 -0.1062 0.1420 0.7938 + 5459TIP3 H138936 6.453 1.834 3.149 0.6372 -0.3598 0.2316 + 5459TIP3 H238937 6.434 1.714 3.240 0.6079 -0.2659 0.3488 + 5460TIP3 OH238938 1.516 2.280 8.400 -0.7038 0.3334 -0.0274 + 5460TIP3 H138939 1.587 2.289 8.463 0.7119 0.0343 -1.5095 + 5460TIP3 H238940 1.476 2.195 8.421 -0.9586 0.7153 1.1083 + 5461TIP3 OH238941 5.114 3.120 9.442 0.1804 0.0220 0.3636 + 5461TIP3 H138942 5.168 3.052 9.402 0.0403 -1.0655 1.9564 + 5461TIP3 H238943 5.098 3.090 9.531 -1.1086 1.4511 0.6688 + 5462TIP3 OH238944 7.109 4.991 7.318 -0.3107 -0.3623 0.5978 + 5462TIP3 H138945 7.015 4.993 7.335 -1.1622 -0.1612 -3.1954 + 5462TIP3 H238946 7.142 5.074 7.354 -1.8758 0.1919 0.8122 + 5463TIP3 OH238947 5.362 5.551 0.665 -0.2656 0.3960 0.3866 + 5463TIP3 H138948 5.282 5.541 0.615 -0.9295 2.1198 1.0260 + 5463TIP3 H238949 5.429 5.569 0.599 -0.3413 -1.1420 -0.1569 + 5464TIP3 OH238950 2.666 1.664 9.020 0.4178 0.1858 0.3994 + 5464TIP3 H138951 2.712 1.645 8.938 0.4692 -0.0665 0.4828 + 5464TIP3 H238952 2.593 1.602 9.021 -0.6582 1.4068 -0.3164 + 5465TIP3 OH238953 1.996 3.152 7.261 -0.1296 0.2397 -0.6606 + 5465TIP3 H138954 1.952 3.150 7.346 2.2790 -1.3192 0.6698 + 5465TIP3 H238955 1.934 3.195 7.202 -3.2360 -1.4894 1.1107 + 5466TIP3 OH238956 6.498 5.092 0.165 -0.8604 -0.2064 -0.2832 + 5466TIP3 H138957 6.508 5.154 0.092 -1.4216 -2.2806 -2.2209 + 5466TIP3 H238958 6.403 5.078 0.171 -0.6694 -2.0908 -1.0170 + 5467TIP3 OH238959 5.655 6.320 10.025 0.1914 -0.3906 -0.0893 + 5467TIP3 H138960 5.570 6.348 9.990 0.1987 -0.4101 -0.1229 + 5467TIP3 H238961 5.638 6.303 10.118 0.1926 -0.2555 -0.0647 + 5468TIP3 OH238962 7.177 3.474 6.990 0.1199 -0.3115 0.0886 + 5468TIP3 H138963 7.108 3.514 6.937 0.8560 0.0870 -0.5813 + 5468TIP3 H238964 7.233 3.547 7.016 0.4611 -0.6732 0.3847 + 5469TIP3 OH238965 0.001 0.198 9.310 -0.3415 -0.2977 -0.1196 + 5469TIP3 H138966 -0.087 0.204 9.348 0.0379 -0.2524 0.7805 + 5469TIP3 H238967 -0.014 0.196 9.215 -1.2999 -0.1216 0.0143 + 5470TIP3 OH238968 1.361 3.452 9.386 -0.4381 0.0132 -0.5420 + 5470TIP3 H138969 1.365 3.444 9.291 1.3920 0.0228 -0.4948 + 5470TIP3 H238970 1.274 3.419 9.409 0.2212 -3.0809 -1.9414 + 5471TIP3 OH238971 2.189 3.300 7.085 -0.1197 0.1351 0.1986 + 5471TIP3 H138972 2.098 3.316 7.107 0.2968 1.2325 1.2063 + 5471TIP3 H238973 2.185 3.246 7.006 -1.6251 0.5091 -0.0133 + 5472TIP3 OH238974 2.856 6.791 0.652 -0.1814 0.2207 0.0406 + 5472TIP3 H138975 2.799 6.728 0.696 1.2153 -0.9168 0.3024 + 5472TIP3 H238976 2.800 6.868 0.636 -1.9149 -1.0481 -0.2401 + 5473TIP3 OH238977 4.116 7.064 8.851 -0.4847 0.2160 0.1104 + 5473TIP3 H138978 4.143 7.146 8.810 2.8536 -1.1621 -0.8073 + 5473TIP3 H238979 4.042 7.034 8.800 -1.1862 2.1774 -0.1004 + 5474TIP3 OH238980 5.779 0.242 7.795 -0.2365 -0.2766 0.6503 + 5474TIP3 H138981 5.829 0.318 7.828 2.0090 -1.9909 1.4533 + 5474TIP3 H238982 5.784 0.251 7.700 1.9821 -0.5311 0.6775 + 5475TIP3 OH238983 4.247 0.813 0.899 -1.1894 -0.3832 -0.5649 + 5475TIP3 H138984 4.223 0.879 0.834 1.0938 0.0191 -1.0627 + 5475TIP3 H238985 4.284 0.741 0.848 -1.1886 -0.9002 0.1544 + 5476TIP3 OH238986 2.216 3.606 0.307 0.3404 0.1256 -0.5015 + 5476TIP3 H138987 2.143 3.647 0.353 -0.2344 0.3391 -1.5574 + 5476TIP3 H238988 2.251 3.543 0.369 -2.0058 -1.4310 -0.6265 + 5477TIP3 OH238989 6.941 6.859 0.242 -0.5483 -0.4156 0.6522 + 5477TIP3 H138990 7.009 6.794 0.225 1.2643 0.5187 3.5645 + 5477TIP3 H238991 6.978 6.941 0.212 -1.5176 -0.2331 -0.0959 + 5478TIP3 OH238992 7.334 2.905 8.481 -0.4278 1.0762 0.1890 + 5478TIP3 H138993 7.318 2.892 8.387 1.4919 0.7144 -0.1503 + 5478TIP3 H238994 7.303 2.993 8.499 -1.1013 1.0393 -0.7225 + 5479TIP3 OH238995 2.104 2.943 2.247 0.3975 0.0798 -0.6592 + 5479TIP3 H138996 2.068 2.864 2.207 -0.6377 0.1335 0.1359 + 5479TIP3 H238997 2.057 3.015 2.205 -1.4010 0.0999 1.2677 + 5480TIP3 OH238998 0.930 6.004 0.386 0.4190 0.1673 -0.1798 + 5480TIP3 H138999 0.930 6.084 0.439 -1.6357 0.3823 -0.4286 + 5480TIP3 H239000 0.858 6.016 0.324 2.5966 -0.1772 -2.9592 + 5481TIP3 OH239001 3.933 6.734 0.780 -0.3862 0.2235 -0.0675 + 5481TIP3 H139002 3.949 6.786 0.860 -0.6368 -1.2045 0.9474 + 5481TIP3 H239003 3.840 6.746 0.762 -0.2219 0.9658 -0.4673 + 5482TIP3 OH239004 7.200 1.313 9.409 -0.5107 -0.1462 -0.2897 + 5482TIP3 H139005 7.291 1.343 9.414 -0.7194 0.8827 -1.7717 + 5482TIP3 H239006 7.163 1.333 9.495 0.8376 -1.2344 0.5714 + 5483TIP3 OH239007 2.093 6.912 7.582 0.2854 0.6379 -0.3147 + 5483TIP3 H139008 2.119 6.911 7.674 0.8923 0.7499 -0.4804 + 5483TIP3 H239009 2.172 6.938 7.535 -0.2501 1.4323 -0.7979 + 5484TIP3 OH239010 5.330 6.085 9.098 -0.9432 -0.0695 -0.3382 + 5484TIP3 H139011 5.262 6.021 9.118 -0.5838 -0.2549 0.3049 + 5484TIP3 H239012 5.410 6.047 9.133 -0.6123 0.4395 -0.5250 + 5485TIP3 OH239013 1.624 3.429 1.106 0.1044 -0.4268 -0.1364 + 5485TIP3 H139014 1.564 3.357 1.124 0.6223 -1.0815 -0.9377 + 5485TIP3 H239015 1.569 3.500 1.074 -0.6147 0.1384 2.2036 + 5486TIP3 OH239016 4.048 6.319 8.693 -0.1925 -0.5902 -0.5091 + 5486TIP3 H139017 4.121 6.353 8.744 1.2413 0.6014 -3.1806 + 5486TIP3 H239018 4.076 6.231 8.667 0.6981 0.1782 -2.2208 + 5487TIP3 OH239019 1.696 4.682 10.017 -0.2049 0.3298 -0.4633 + 5487TIP3 H139020 1.607 4.688 10.050 -0.7931 0.4510 -1.9994 + 5487TIP3 H239021 1.691 4.715 9.928 1.4026 0.4073 -0.5584 + 5488TIP3 OH239022 0.229 0.358 1.042 0.0360 -0.5774 -0.3697 + 5488TIP3 H139023 0.228 0.276 1.091 1.5032 -0.1910 0.3598 + 5488TIP3 H239024 0.198 0.424 1.104 -0.6670 -0.4945 -0.8017 + 5489TIP3 OH239025 6.682 3.122 1.863 0.4647 -0.5132 0.1860 + 5489TIP3 H139026 6.660 3.172 1.785 0.8321 -0.9006 -0.1698 + 5489TIP3 H239027 6.714 3.188 1.925 0.2969 -0.2223 -0.0319 + 5490TIP3 OH239028 6.085 5.318 8.833 -0.3546 0.1408 -0.0746 + 5490TIP3 H139029 6.109 5.370 8.910 2.4799 -0.3627 -0.5182 + 5490TIP3 H239030 6.096 5.227 8.860 0.2015 -0.0558 -0.9042 + 5491TIP3 OH239031 5.629 3.316 1.343 0.4026 0.6065 0.4914 + 5491TIP3 H139032 5.660 3.315 1.434 -0.6740 0.2992 0.8599 + 5491TIP3 H239033 5.676 3.390 1.304 0.3720 1.1684 1.4740 + 5492TIP3 OH239034 2.049 4.579 2.107 -0.3398 1.0683 0.1030 + 5492TIP3 H139035 2.144 4.566 2.108 -0.5954 -1.4512 1.6032 + 5492TIP3 H239036 2.034 4.655 2.163 0.7522 0.9012 0.6478 + 5493TIP3 OH239037 4.610 5.521 1.184 0.1207 0.5899 0.1277 + 5493TIP3 H139038 4.595 5.456 1.116 -0.7542 1.0211 -0.1097 + 5493TIP3 H239039 4.589 5.475 1.266 -2.4493 1.0833 -0.1713 + 5494TIP3 OH239040 6.842 6.678 9.163 -0.0729 -0.0144 -0.3857 + 5494TIP3 H139041 6.773 6.744 9.172 -1.1299 -0.8052 -2.0622 + 5494TIP3 H239042 6.822 6.614 9.232 -1.8798 -0.9054 -1.6540 + 5495TIP3 OH239043 4.092 1.936 1.683 -0.0151 0.9195 0.2749 + 5495TIP3 H139044 4.119 2.020 1.645 0.8979 0.5743 0.1272 + 5495TIP3 H239045 4.089 1.952 1.777 -1.9960 1.7000 0.1345 + 5496TIP3 OH239046 3.549 0.225 7.169 -0.1645 -0.0130 0.3112 + 5496TIP3 H139047 3.619 0.275 7.128 -0.5820 1.0424 0.8505 + 5496TIP3 H239048 3.484 0.212 7.100 0.0775 -0.0589 0.0930 + 5497TIP3 OH239049 0.407 7.129 0.653 -0.2669 0.6148 0.3616 + 5497TIP3 H139050 0.335 7.066 0.652 -1.7198 2.2025 -0.7903 + 5497TIP3 H239051 0.375 7.204 0.603 2.7088 0.8647 -1.4397 + 5498TIP3 OH239052 3.745 4.260 2.547 -0.0769 -1.1325 -0.7478 + 5498TIP3 H139053 3.723 4.296 2.633 0.2233 -1.3954 -0.5590 + 5498TIP3 H239054 3.803 4.187 2.566 0.6620 -0.6798 -1.2197 + 5499TIP3 OH239055 0.940 7.146 7.663 0.0213 -0.1430 0.3120 + 5499TIP3 H139056 0.888 7.227 7.662 1.5766 0.8967 -0.6736 + 5499TIP3 H239057 1.004 7.159 7.594 1.2821 -1.5890 1.1712 + 5500TIP3 OH239058 4.307 7.356 9.083 0.1294 -1.0247 -0.4555 + 5500TIP3 H139059 4.399 7.372 9.062 -0.0233 0.8196 0.0558 + 5500TIP3 H239060 4.289 7.415 9.157 -1.6261 -0.8638 -0.9627 + 5501TIP3 OH239061 5.754 2.217 7.136 0.0070 -0.5619 0.0604 + 5501TIP3 H139062 5.699 2.146 7.103 -0.3762 -1.0460 1.6272 + 5501TIP3 H239063 5.842 2.196 7.107 -0.5455 0.0581 -2.2282 + 5502TIP3 OH239064 4.325 1.031 9.193 -0.6791 0.4946 0.4557 + 5502TIP3 H139065 4.370 1.076 9.120 -1.3720 1.2048 0.4556 + 5502TIP3 H239066 4.282 0.957 9.151 0.6407 -0.3258 0.4855 + 5503TIP3 OH239067 4.136 3.558 9.256 0.1119 0.3922 -0.4415 + 5503TIP3 H139068 4.085 3.596 9.185 1.4092 0.4972 -1.3496 + 5503TIP3 H239069 4.072 3.537 9.324 -1.0262 1.1635 -1.2589 + 5504TIP3 OH239070 3.915 5.302 9.949 0.6359 0.3302 -0.4452 + 5504TIP3 H139071 3.942 5.332 10.036 -1.9574 -0.6342 0.8082 + 5504TIP3 H239072 3.859 5.372 9.916 -1.9835 -1.1046 0.6678 + 5505TIP3 OH239073 3.186 5.092 0.897 -0.0103 0.2406 -0.1126 + 5505TIP3 H139074 3.185 5.185 0.875 -0.8840 -0.0323 -1.4070 + 5505TIP3 H239075 3.167 5.048 0.814 0.3080 -1.0942 0.4874 + 5506TIP3 OH239076 6.002 7.012 8.306 0.3206 -0.1416 0.3330 + 5506TIP3 H139077 5.953 7.001 8.388 -2.4128 -0.9044 -1.2647 + 5506TIP3 H239078 5.982 7.101 8.278 1.4902 0.2209 0.6091 + 5507TIP3 OH239079 3.198 5.162 9.833 -0.6677 -0.1608 0.3153 + 5507TIP3 H139080 3.284 5.206 9.835 -0.2851 -0.8882 0.1187 + 5507TIP3 H239081 3.138 5.227 9.869 -0.4601 1.2816 -1.7702 + 5508TIP3 OH239082 3.392 7.460 8.546 -0.2644 0.2851 -0.2407 + 5508TIP3 H139083 3.473 7.425 8.582 1.0585 1.5453 -1.8711 + 5508TIP3 H239084 3.369 7.401 8.474 -0.8054 -0.0443 0.1869 + 5509TIP3 OH239085 1.925 0.899 1.007 0.3095 -0.5469 0.4155 + 5509TIP3 H139086 2.020 0.911 1.016 0.0077 2.1647 0.7358 + 5509TIP3 H239087 1.914 0.862 0.920 1.5672 2.2402 -1.0773 + 5510TIP3 OH239088 6.302 0.733 1.316 0.4557 0.1098 0.9147 + 5510TIP3 H139089 6.208 0.726 1.331 0.4619 0.2655 1.0320 + 5510TIP3 H239090 6.339 0.750 1.402 0.4187 1.7078 0.6624 + 5511TIP3 OH239091 5.453 4.362 0.540 -0.0019 0.1010 0.2785 + 5511TIP3 H139092 5.486 4.338 0.454 0.6863 -0.9213 0.8139 + 5511TIP3 H239093 5.424 4.453 0.530 -2.3633 -0.7596 -1.7225 + 5512TIP3 OH239094 6.911 4.000 1.736 -0.0702 -0.3893 -0.9687 + 5512TIP3 H139095 6.952 4.051 1.665 -0.8285 1.2956 -0.2640 + 5512TIP3 H239096 6.830 4.047 1.755 -0.1168 -1.0784 0.6935 + 5513TIP3 OH239097 5.304 0.203 9.512 -0.2545 0.9430 0.4446 + 5513TIP3 H139098 5.353 0.130 9.473 -0.7953 1.4101 -1.1546 + 5513TIP3 H239099 5.372 0.263 9.544 0.1994 0.5218 0.2794 + 5514TIP3 OH239100 2.427 1.671 7.197 -0.0422 0.2795 -0.0438 + 5514TIP3 H139101 2.377 1.599 7.158 -1.9584 1.5735 -0.1119 + 5514TIP3 H239102 2.488 1.698 7.128 -0.2540 -0.3880 -0.5049 + 5515TIP3 OH239103 6.788 6.508 8.413 0.2528 -0.1404 0.4265 + 5515TIP3 H139104 6.769 6.507 8.506 -0.7652 -2.3479 0.2753 + 5515TIP3 H239105 6.733 6.438 8.377 1.3065 0.0311 -1.6853 + 5516TIP3 OH239106 4.982 3.044 8.426 0.2654 -0.8438 0.6977 + 5516TIP3 H139107 4.918 2.974 8.412 1.0109 -1.2912 -0.7062 + 5516TIP3 H239108 5.021 3.024 8.511 -2.3143 0.1840 2.2659 + 5517TIP3 OH239109 0.685 3.070 2.427 0.2199 -0.1033 -0.1989 + 5517TIP3 H139110 0.710 3.069 2.519 -3.4806 0.6725 0.9735 + 5517TIP3 H239111 0.709 3.158 2.397 1.6638 -0.4419 -0.1203 + 5518TIP3 OH239112 7.056 6.510 10.041 -0.3217 0.1615 0.1871 + 5518TIP3 H139113 6.965 6.481 10.043 -0.9169 1.8358 -0.7655 + 5518TIP3 H239114 7.095 6.462 9.968 -0.5070 -0.3529 0.4233 + 5519TIP3 OH239115 7.540 6.312 7.844 -0.3122 0.0955 -0.3998 + 5519TIP3 H139116 7.546 6.223 7.808 -3.0910 0.1598 -1.2584 + 5519TIP3 H239117 7.506 6.299 7.932 -0.3086 0.2841 -0.3719 + 5520TIP3 OH239118 7.149 0.286 2.890 -0.0925 -0.0969 0.0111 + 5520TIP3 H139119 7.203 0.324 2.821 1.9215 0.3955 1.7542 + 5520TIP3 H239120 7.143 0.193 2.868 -0.1764 0.1793 -1.2081 + 5521TIP3 OH239121 5.344 0.881 2.187 -0.2762 0.2269 0.3922 + 5521TIP3 H139122 5.271 0.897 2.248 -1.9939 0.4646 -1.6197 + 5521TIP3 H239123 5.394 0.811 2.228 -1.5473 0.1455 1.9280 + 5522TIP3 OH239124 3.038 6.632 1.163 0.4223 -0.0005 -0.3992 + 5522TIP3 H139125 2.981 6.597 1.232 1.2214 -0.4200 0.0645 + 5522TIP3 H239126 2.998 6.601 1.082 0.3069 -0.7996 -0.0571 + 5523TIP3 OH239127 6.586 2.745 7.169 -0.1654 -0.0338 0.0628 + 5523TIP3 H139128 6.506 2.700 7.194 -0.8260 0.3927 -1.1889 + 5523TIP3 H239129 6.656 2.681 7.186 -0.8930 -0.8309 0.1098 + 5524TIP3 OH239130 6.352 3.048 6.945 0.5450 0.2011 0.1657 + 5524TIP3 H139131 6.381 3.098 7.022 1.9625 1.0148 -0.8554 + 5524TIP3 H239132 6.257 3.041 6.956 0.8458 -1.1775 2.8357 + 5525TIP3 OH239133 5.964 2.758 9.835 0.3480 -0.1935 0.7375 + 5525TIP3 H139134 5.978 2.836 9.890 0.0369 0.9699 -0.7693 + 5525TIP3 H239135 5.985 2.685 9.892 -0.2126 0.9418 2.4998 + 5526TIP3 OH239136 5.056 5.917 9.292 0.0674 -0.6357 -0.1056 + 5526TIP3 H139137 5.013 5.865 9.360 -3.2227 1.1393 -0.6179 + 5526TIP3 H239138 5.129 5.959 9.337 -0.6473 -1.2365 1.7418 + 5527TIP3 OH239139 1.648 5.233 0.184 -0.0765 0.1091 -0.0602 + 5527TIP3 H139140 1.723 5.186 0.220 -0.2344 0.1107 0.2760 + 5527TIP3 H239141 1.677 5.263 0.097 0.7395 1.1462 0.5433 + 5528TIP3 OH239142 4.719 0.045 7.895 -0.7646 -0.1720 -0.4939 + 5528TIP3 H139143 4.632 0.008 7.880 -1.4112 0.0522 2.2450 + 5528TIP3 H239144 4.759 -0.011 7.961 0.5590 0.6087 -0.5915 + 5529TIP3 OH239145 5.564 3.269 8.004 0.0465 0.5847 -0.1707 + 5529TIP3 H139146 5.520 3.343 7.961 3.0327 0.7988 -3.2222 + 5529TIP3 H239147 5.552 3.196 7.944 -1.3142 -1.1118 1.9629 + 5530TIP3 OH239148 3.318 0.311 0.016 -0.1136 -0.8310 -0.3446 + 5530TIP3 H139149 3.255 0.380 0.035 -1.4913 -1.3794 -2.5212 + 5530TIP3 H239150 3.297 0.242 0.079 -2.8906 -1.6557 -1.9809 + 5531TIP3 OH239151 4.450 1.020 8.718 0.8438 0.3514 -0.0539 + 5531TIP3 H139152 4.542 1.022 8.692 0.6862 0.6689 -0.5968 + 5531TIP3 H239153 4.423 0.929 8.704 1.2489 0.1002 0.7416 + 5532TIP3 OH239154 7.040 5.050 1.002 0.3477 0.0504 0.0732 + 5532TIP3 H139155 6.954 5.091 1.010 0.7422 0.6465 1.5478 + 5532TIP3 H239156 7.084 5.100 0.934 -0.1116 0.3915 0.0200 + 5533TIP3 OH239157 3.495 1.815 8.915 -0.6663 -0.1541 -0.0266 + 5533TIP3 H139158 3.433 1.842 8.847 -2.1633 -1.4738 0.7461 + 5533TIP3 H239159 3.528 1.730 8.885 2.8466 1.5939 -1.6974 + 5534TIP3 OH239160 7.459 1.903 9.598 -0.2861 0.2092 0.2802 + 5534TIP3 H139161 7.421 1.817 9.619 -0.4934 -0.1991 -1.6473 + 5534TIP3 H239162 7.409 1.965 9.652 -0.0024 -0.8620 1.8516 + 5535TIP3 OH239163 0.685 2.638 1.714 -0.4925 -0.3252 -1.2171 + 5535TIP3 H139164 0.695 2.729 1.685 -1.0236 1.1918 2.7233 + 5535TIP3 H239165 0.621 2.600 1.652 -2.5796 2.9207 -1.3081 + 5536TIP3 OH239166 6.096 1.124 1.222 0.3696 0.1095 -0.2129 + 5536TIP3 H139167 6.153 1.201 1.210 -0.5113 0.7692 -0.2347 + 5536TIP3 H239168 6.110 1.072 1.143 -0.2972 1.0894 -1.0009 + 5537TIP3 OH239169 6.453 3.766 0.558 0.3630 0.1122 0.1410 + 5537TIP3 H139170 6.491 3.751 0.472 -0.8459 1.2265 -0.6277 + 5537TIP3 H239171 6.469 3.859 0.576 0.0400 0.0425 0.8279 + 5538TIP3 OH239172 1.382 2.499 8.301 0.2365 0.5499 0.2711 + 5538TIP3 H139173 1.438 2.545 8.238 -0.2826 -0.4703 -0.9623 + 5538TIP3 H239174 1.443 2.452 8.357 0.6603 -1.0934 -1.4804 + 5539TIP3 OH239175 1.432 6.133 8.113 0.5763 0.7777 -0.0189 + 5539TIP3 H139176 1.477 6.154 8.031 0.3996 1.2068 -0.0100 + 5539TIP3 H239177 1.493 6.077 8.160 0.0164 -0.8918 -1.1673 + 5540TIP3 OH239178 3.214 3.955 7.911 0.0127 -0.1931 -0.5061 + 5540TIP3 H139179 3.198 3.949 8.005 0.4030 1.9426 -0.2539 + 5540TIP3 H239180 3.131 3.983 7.874 -0.4265 -1.9877 -0.9742 + 5541TIP3 OH239181 4.408 2.575 9.395 -0.2115 -0.4141 0.2917 + 5541TIP3 H139182 4.355 2.496 9.382 -1.9675 0.2776 2.4996 + 5541TIP3 H239183 4.374 2.637 9.330 2.2628 -1.8086 -2.5718 + 5542TIP3 OH239184 5.326 7.248 1.648 -0.1658 -1.1983 -0.1725 + 5542TIP3 H139185 5.326 7.201 1.565 0.2731 -1.7767 0.1477 + 5542TIP3 H239186 5.341 7.180 1.714 -0.4746 -0.7414 0.3775 + 5543TIP3 OH239187 0.568 1.038 1.834 0.3437 0.2997 -0.5281 + 5543TIP3 H139188 0.519 1.085 1.766 -1.1526 1.5931 1.3170 + 5543TIP3 H239189 0.637 1.098 1.861 0.7013 -0.0548 -0.6433 + 5544TIP3 OH239190 1.985 7.122 9.742 0.3697 0.2272 -0.8027 + 5544TIP3 H139191 1.958 7.167 9.662 -0.1579 1.2531 -0.0663 + 5544TIP3 H239192 1.904 7.111 9.793 0.8113 0.2864 -0.0696 + 5545TIP3 OH239193 6.713 5.647 0.073 0.0019 0.1471 0.4407 + 5545TIP3 H139194 6.713 5.716 0.139 -1.4860 1.9462 -1.3168 + 5545TIP3 H239195 6.794 5.660 0.024 0.3794 -0.2566 0.9380 + 5546TIP3 OH239196 1.146 1.880 1.343 -0.4006 -0.0102 0.1748 + 5546TIP3 H139197 1.117 1.909 1.256 -0.2456 0.8459 0.3962 + 5546TIP3 H239198 1.127 1.786 1.344 -2.0606 0.2785 -0.1266 + 5547TIP3 OH239199 2.402 2.725 2.901 -0.2485 -0.2420 0.7911 + 5547TIP3 H139200 2.483 2.715 2.851 -1.2924 0.8661 -1.2564 + 5547TIP3 H239201 2.334 2.689 2.844 -1.6145 1.9213 0.9274 + 5548TIP3 OH239202 5.310 5.521 0.227 0.2406 0.2501 0.8578 + 5548TIP3 H139203 5.243 5.550 0.288 0.5550 0.1708 1.2452 + 5548TIP3 H239204 5.392 5.558 0.262 0.6795 -1.2154 1.4576 + 5549TIP3 OH239205 2.372 1.999 2.100 -0.1628 -0.4099 -0.2697 + 5549TIP3 H139206 2.342 1.909 2.117 -0.5839 -0.7739 -2.5728 + 5549TIP3 H239207 2.466 1.990 2.083 0.3991 0.0450 2.1830 + 5550TIP3 OH239208 5.996 5.618 2.796 0.3138 0.0922 -0.9643 + 5550TIP3 H139209 6.080 5.587 2.761 1.1248 1.9949 -0.8160 + 5550TIP3 H239210 6.013 5.630 2.889 -0.7967 -1.5360 -0.5037 + 5551TIP3 OH239211 2.026 1.070 9.214 0.1579 0.4154 -0.2033 + 5551TIP3 H139212 1.951 1.117 9.180 -1.4150 -2.2700 -0.6662 + 5551TIP3 H239213 2.037 0.994 9.157 0.3884 -1.6712 2.3646 + 5552TIP3 OH239214 5.041 1.608 9.949 -0.2162 -0.3522 0.4662 + 5552TIP3 H139215 5.016 1.602 10.041 0.3661 -1.6984 0.5592 + 5552TIP3 H239216 5.042 1.518 9.918 -1.1107 0.1316 -1.0667 + 5553TIP3 OH239217 6.836 6.210 8.615 -0.0900 0.2925 0.1021 + 5553TIP3 H139218 6.894 6.173 8.682 0.1979 -0.2691 -0.4419 + 5553TIP3 H239219 6.759 6.153 8.616 -1.3333 1.9085 1.8602 + 5554TIP3 OH239220 5.016 3.699 8.787 -0.5670 -0.3095 0.3989 + 5554TIP3 H139221 5.063 3.624 8.751 -2.8235 -0.8710 -1.6533 + 5554TIP3 H239222 5.070 3.774 8.762 -0.8409 -0.8910 -2.2789 + 5555TIP3 OH239223 7.394 2.164 2.098 -0.2645 0.4292 0.0539 + 5555TIP3 H139224 7.384 2.172 2.192 0.9747 0.3828 0.2036 + 5555TIP3 H239225 7.459 2.230 2.074 -0.9287 0.7789 -0.8426 + 5556TIP3 OH239226 4.738 6.765 2.449 -0.1299 0.7242 0.2149 + 5556TIP3 H139227 4.763 6.700 2.384 2.2998 2.9115 -1.2312 + 5556TIP3 H239228 4.648 6.789 2.425 -0.2165 -0.3932 -0.6622 + 5557TIP3 OH239229 4.520 3.942 1.862 -0.0870 -0.5065 -0.2739 + 5557TIP3 H139230 4.480 3.975 1.942 1.0297 -0.9897 0.4963 + 5557TIP3 H239231 4.453 3.957 1.795 -0.5430 1.1090 0.4778 + 5558TIP3 OH239232 5.836 1.967 8.734 0.3726 -0.0267 -0.1621 + 5558TIP3 H139233 5.827 2.062 8.737 0.8483 0.0066 0.7219 + 5558TIP3 H239234 5.893 1.946 8.808 0.0511 -1.0260 -0.1760 + 5559TIP3 OH239235 3.667 4.360 8.068 -0.1836 -1.0104 0.2823 + 5559TIP3 H139236 3.724 4.413 8.124 0.5933 -1.4180 -0.1131 + 5559TIP3 H239237 3.704 4.272 8.072 -1.0561 -1.3865 0.3766 + 5560TIP3 OH239238 5.170 5.493 8.914 -0.5328 -0.2092 0.3759 + 5560TIP3 H139239 5.177 5.414 8.967 -1.6792 0.6136 1.8567 + 5560TIP3 H239240 5.151 5.461 8.826 -1.3503 -1.5942 1.0162 + 5561TIP3 OH239241 3.227 0.136 0.218 -0.3758 0.0751 0.2278 + 5561TIP3 H139242 3.137 0.130 0.186 0.1699 1.8950 -1.9150 + 5561TIP3 H239243 3.263 0.049 0.205 -1.3686 -0.2555 -0.4308 + 5562TIP3 OH239244 1.201 5.729 7.562 0.0286 -0.1815 0.2490 + 5562TIP3 H139245 1.214 5.821 7.537 2.0351 -0.3895 0.3805 + 5562TIP3 H239246 1.111 5.711 7.536 -0.6011 1.9665 0.7017 + 5563TIP3 OH239247 0.921 2.413 1.571 -0.0606 0.3133 0.6191 + 5563TIP3 H139248 0.836 2.393 1.610 -0.0538 0.9576 0.9738 + 5563TIP3 H239249 0.908 2.396 1.477 0.6138 -3.6017 1.0737 + 5564TIP3 OH239250 7.128 3.848 8.976 -0.0827 0.2462 -0.2138 + 5564TIP3 H139251 7.213 3.827 8.939 0.0518 -0.9051 0.6993 + 5564TIP3 H239252 7.117 3.942 8.960 1.8195 0.6373 0.6135 + 5565TIP3 OH239253 4.572 5.384 9.468 -0.2706 -0.3776 0.0476 + 5565TIP3 H139254 4.641 5.334 9.512 0.5792 -1.0899 -1.9865 + 5565TIP3 H239255 4.492 5.360 9.513 0.2291 -2.9509 -0.3179 + 5566TIP3 OH239256 4.940 1.485 0.890 0.2540 0.3215 -0.0168 + 5566TIP3 H139257 4.889 1.416 0.847 -0.4879 -0.1658 1.5716 + 5566TIP3 H239258 4.878 1.557 0.901 0.8912 1.0840 -1.2107 + 5567TIP3 OH239259 7.280 7.465 2.565 0.3984 -0.2713 0.5939 + 5567TIP3 H139260 7.292 7.526 2.638 0.1996 -0.6183 0.9223 + 5567TIP3 H239261 7.365 7.460 2.523 1.3166 -2.1859 2.4707 + 5568TIP3 OH239262 3.032 3.930 9.379 0.1495 -0.2672 0.4714 + 5568TIP3 H139263 2.945 3.916 9.417 -0.0440 1.8915 0.9683 + 5568TIP3 H239264 3.018 3.998 9.313 1.4158 -0.0823 0.3792 + 5569TIP3 OH239265 4.809 4.750 1.590 -0.2797 -0.6879 0.1893 + 5569TIP3 H139266 4.891 4.700 1.585 0.5070 0.7134 -1.8840 + 5569TIP3 H239267 4.749 4.704 1.531 -0.0099 -0.0094 -0.6214 + 5570TIP3 OH239268 1.384 0.042 7.567 -0.0867 -0.3072 0.3819 + 5570TIP3 H139269 1.457 0.097 7.537 0.8246 -0.6447 1.8754 + 5570TIP3 H239270 1.426 -0.030 7.614 -1.3957 -0.2311 1.7489 + 5571TIP3 OH239271 4.650 7.289 2.617 -0.2592 -0.6797 -0.7462 + 5571TIP3 H139272 4.632 7.227 2.546 -0.5548 -2.2392 0.6226 + 5571TIP3 H239273 4.565 7.301 2.660 0.3460 -1.7637 0.8521 + 5572TIP3 OH239274 5.773 4.972 8.584 0.4084 -0.0866 0.5318 + 5572TIP3 H139275 5.787 5.045 8.644 1.5512 1.0077 -0.9830 + 5572TIP3 H239276 5.842 4.909 8.605 -0.0244 -0.3562 1.2211 + 5573TIP3 OH239277 1.926 1.970 1.027 0.1364 -0.3695 -0.1572 + 5573TIP3 H139278 1.841 2.015 1.029 0.5671 0.4597 0.0050 + 5573TIP3 H239279 1.930 1.921 1.109 -0.1729 -0.4028 -0.1598 + 5574TIP3 OH239280 1.975 5.754 9.252 -0.7804 -0.5667 0.6280 + 5574TIP3 H139281 2.010 5.837 9.284 -0.0086 -1.0256 0.9997 + 5574TIP3 H239282 2.050 5.711 9.211 -1.0999 -1.2170 0.7240 + 5575TIP3 OH239283 7.359 2.779 9.106 -0.2163 0.0707 0.0051 + 5575TIP3 H139284 7.311 2.713 9.057 2.6753 -0.9197 -1.7169 + 5575TIP3 H239285 7.434 2.732 9.144 -0.8904 1.3454 3.3056 + 5576TIP3 OH239286 4.475 2.895 8.817 -0.1626 0.5119 -0.7189 + 5576TIP3 H139287 4.441 2.975 8.857 -0.3702 1.5614 -2.8120 + 5576TIP3 H239288 4.559 2.921 8.779 0.3862 -0.6159 -0.3027 + 5577TIP3 OH239289 7.323 5.505 1.623 -0.1575 0.2929 0.0181 + 5577TIP3 H139290 7.379 5.575 1.590 1.5093 0.4220 2.8321 + 5577TIP3 H239291 7.312 5.524 1.716 1.7770 -3.9227 1.3645 + 5578TIP3 OH239292 4.628 4.949 7.598 -0.3928 0.4117 0.0568 + 5578TIP3 H139293 4.631 4.857 7.572 -2.2513 -0.0689 1.3477 + 5578TIP3 H239294 4.627 4.947 7.694 -0.7896 1.7625 0.1028 + 5579TIP3 OH239295 7.308 1.199 2.208 -0.1257 0.0438 0.2700 + 5579TIP3 H139296 7.334 1.231 2.294 1.2186 -0.6356 0.1469 + 5579TIP3 H239297 7.327 1.272 2.149 0.3548 -0.0110 0.3543 + 5580TIP3 OH239298 7.348 4.743 9.330 0.4320 -0.7396 -0.1306 + 5580TIP3 H139299 7.340 4.757 9.236 1.1562 0.3276 -0.0572 + 5580TIP3 H239300 7.385 4.655 9.338 -0.5119 -1.2223 -0.7912 + 5581TIP3 OH239301 0.446 6.519 2.174 0.2452 0.2124 -0.1580 + 5581TIP3 H139302 0.368 6.544 2.125 -0.8934 0.5597 1.7365 + 5581TIP3 H239303 0.444 6.423 2.175 -0.4699 0.2251 0.3284 + 5582TIP3 OH239304 1.212 5.699 0.021 0.4427 0.5890 -0.6290 + 5582TIP3 H139305 1.257 5.714 0.104 -0.8157 -0.6710 0.3283 + 5582TIP3 H239306 1.250 5.618 -0.012 -0.1731 0.2416 -0.4880 + 5583TIP3 OH239307 3.451 3.926 7.706 -0.5209 0.0826 -0.3630 + 5583TIP3 H139308 3.411 3.993 7.761 -0.3246 0.9237 -1.2182 + 5583TIP3 H239309 3.531 3.902 7.751 0.3549 1.7820 -0.9330 + 5584TIP3 OH239310 0.003 3.682 1.478 0.2557 0.2487 0.1185 + 5584TIP3 H139311 0.051 3.608 1.441 -0.4276 -0.4036 0.4853 + 5584TIP3 H239312 -0.084 3.676 1.439 0.3505 1.1707 -0.2339 + 5585TIP3 OH239313 1.072 1.198 8.325 -0.1965 -0.9572 0.1141 + 5585TIP3 H139314 1.043 1.110 8.348 1.1672 -1.4342 0.0928 + 5585TIP3 H239315 1.159 1.186 8.286 -0.2415 0.3380 -0.4690 + 5586TIP3 OH239316 3.831 2.861 8.050 -0.4764 -0.3794 0.8902 + 5586TIP3 H139317 3.753 2.879 8.102 1.5345 1.9690 3.3918 + 5586TIP3 H239318 3.883 2.941 8.057 2.2693 -1.9047 -0.4783 + 5587TIP3 OH239319 6.182 2.879 9.238 0.0480 -0.6146 0.1029 + 5587TIP3 H139320 6.199 2.810 9.302 1.2928 -1.2851 -0.9074 + 5587TIP3 H239321 6.169 2.958 9.290 -2.3672 -1.7451 1.3422 + 5588TIP3 OH239322 3.094 3.189 8.470 -0.2799 0.3725 -0.7648 + 5588TIP3 H139323 3.052 3.275 8.476 -0.0144 0.7740 -3.4095 + 5588TIP3 H239324 3.160 3.199 8.401 -0.7767 -2.1215 -1.7242 + 5589TIP3 OH239325 5.347 1.817 9.630 -0.1196 -0.3077 0.2291 + 5589TIP3 H139326 5.437 1.842 9.653 -0.4153 -0.1968 1.3537 + 5589TIP3 H239327 5.340 1.835 9.537 1.6110 -2.0946 -0.3180 + 5590TIP3 OH239328 7.226 5.151 0.193 -0.1870 -0.0622 -0.4033 + 5590TIP3 H139329 7.231 5.097 0.114 -1.6152 -1.5449 0.4588 + 5590TIP3 H239330 7.132 5.164 0.207 0.1063 1.9621 -0.0810 + 5591TIP3 OH239331 6.092 2.672 8.563 0.2692 0.7175 -0.0912 + 5591TIP3 H139332 6.049 2.633 8.486 -0.4148 1.9981 -0.3804 + 5591TIP3 H239333 6.125 2.756 8.532 -0.7867 1.6599 1.1966 + 5592TIP3 OH239334 2.241 3.922 0.505 0.3778 -0.8005 0.2218 + 5592TIP3 H139335 2.157 3.939 0.463 -0.1797 -1.3865 1.0682 + 5592TIP3 H239336 2.226 3.844 0.558 1.7775 -1.6097 -0.5252 + 5593TIP3 OH239337 2.144 4.244 2.709 -0.0166 -0.2409 -0.3112 + 5593TIP3 H139338 2.163 4.174 2.772 -0.1447 -0.5590 -0.6241 + 5593TIP3 H239339 2.173 4.324 2.753 -1.0953 -0.3237 0.5954 + 5594TIP3 OH239340 1.972 6.175 0.467 -0.0337 0.6743 0.3072 + 5594TIP3 H139341 2.055 6.127 0.467 -0.5597 -0.2910 1.5591 + 5594TIP3 H239342 1.995 6.264 0.492 0.6117 0.3813 0.7617 + 5595TIP3 OH239343 1.503 6.915 9.192 -0.0317 0.7722 0.0340 + 5595TIP3 H139344 1.440 6.923 9.121 -1.6923 -0.3138 1.2863 + 5595TIP3 H239345 1.588 6.909 9.149 -0.9232 0.7450 -1.8144 + 5596TIP3 OH239346 1.642 5.501 1.459 -0.6301 -0.3114 -0.5741 + 5596TIP3 H139347 1.666 5.531 1.371 -1.8334 0.1295 -0.7777 + 5596TIP3 H239348 1.687 5.561 1.518 1.7765 -1.7889 -0.7943 + 5597TIP3 OH239349 1.103 7.252 7.427 0.0631 -0.0636 0.1980 + 5597TIP3 H139350 1.104 7.274 7.334 1.1193 -1.2370 -0.0989 + 5597TIP3 H239351 1.186 7.208 7.442 -0.3781 -0.4884 1.5529 + 5598TIP3 OH239352 1.756 1.632 0.717 0.0635 0.1360 0.0251 + 5598TIP3 H139353 1.770 1.725 0.700 2.2058 -0.0565 0.3908 + 5598TIP3 H239354 1.663 1.624 0.735 -0.1449 2.2265 0.1055 + 5599TIP3 OH239355 6.179 2.954 8.558 0.9359 0.3049 0.9435 + 5599TIP3 H139356 6.120 3.016 8.514 0.9220 0.5475 1.3002 + 5599TIP3 H239357 6.222 3.006 8.625 0.5399 -0.1892 1.5996 + 5600TIP3 OH239358 6.935 5.613 10.015 0.4008 0.0786 -0.3117 + 5600TIP3 H139359 7.005 5.673 10.044 0.1510 -0.4556 1.5532 + 5600TIP3 H239360 6.982 5.538 9.978 0.9020 -0.5785 1.5263 + 5601TIP3 OH239361 6.654 7.085 0.522 0.0120 -0.3223 0.1643 + 5601TIP3 H139362 6.571 7.081 0.569 0.0650 -1.5701 0.1778 + 5601TIP3 H239363 6.699 7.004 0.544 1.0895 0.1671 -0.1283 + 5602TIP3 OH239364 2.730 5.840 0.191 -0.2615 0.3740 0.1107 + 5602TIP3 H139365 2.659 5.808 0.135 -0.5767 -2.6770 2.0447 + 5602TIP3 H239366 2.709 5.807 0.278 2.2515 1.5511 1.2738 + 5603TIP3 OH239367 6.891 0.747 1.578 -0.0082 -0.2102 0.1255 + 5603TIP3 H139368 6.966 0.688 1.573 1.5965 1.8109 -1.4026 + 5603TIP3 H239369 6.815 0.689 1.568 1.4899 -1.9546 -2.4015 + 5604TIP3 OH239370 0.511 6.098 8.226 -0.4164 0.2782 0.5652 + 5604TIP3 H139371 0.448 6.027 8.235 0.8021 -1.2529 -1.9700 + 5604TIP3 H239372 0.480 6.148 8.150 0.0717 0.9922 0.8279 + 5605TIP3 OH239373 0.353 1.629 8.063 -0.7143 0.6802 -0.3159 + 5605TIP3 H139374 0.403 1.613 7.983 1.4245 0.7875 0.9255 + 5605TIP3 H239375 0.365 1.549 8.114 1.4638 2.0909 1.5939 + 5606TIP3 OH239376 4.312 1.900 2.767 -0.1487 -0.2425 0.2080 + 5606TIP3 H139377 4.354 1.852 2.839 1.5965 0.0572 -0.5723 + 5606TIP3 H239378 4.241 1.948 2.810 1.4249 0.6944 1.9628 + 5607TIP3 OH239379 6.216 6.789 9.515 0.5519 0.7464 0.6382 + 5607TIP3 H139380 6.218 6.885 9.523 -0.9812 0.9320 -0.6735 + 5607TIP3 H239381 6.204 6.774 9.421 1.5548 -0.7721 0.7280 + 5608TIP3 OH239382 2.298 2.348 1.029 -0.5788 0.1292 -0.3814 + 5608TIP3 H139383 2.248 2.316 1.104 1.0545 -1.6266 0.0345 + 5608TIP3 H239384 2.309 2.271 0.972 0.7649 0.6834 -0.9356 + 5609TIP3 OH239385 2.386 4.253 9.848 0.1089 -0.2247 -1.0415 + 5609TIP3 H139386 2.308 4.220 9.892 1.1849 0.2863 1.3907 + 5609TIP3 H239387 2.439 4.291 9.918 1.1425 2.2736 -3.0412 + 5610TIP3 OH239388 7.464 6.623 2.420 -0.0980 -0.2004 -0.6266 + 5610TIP3 H139389 7.461 6.528 2.432 0.2770 -0.0083 1.4016 + 5610TIP3 H239390 7.441 6.659 2.506 1.9558 1.4987 -0.6945 + 5611TIP3 OH239391 0.586 6.802 1.896 0.3462 0.2761 0.1550 + 5611TIP3 H139392 0.627 6.751 1.967 1.7117 0.2657 -0.6117 + 5611TIP3 H239393 0.627 6.888 1.901 2.0703 -0.3428 -1.9175 + 5612TIP3 OH239394 1.727 6.350 2.175 0.5835 0.2338 -0.2645 + 5612TIP3 H139395 1.681 6.361 2.258 1.2384 -0.4387 0.2004 + 5612TIP3 H239396 1.812 6.314 2.200 0.6337 -0.3589 -1.2691 + 5613TIP3 OH239397 5.266 7.298 7.431 -0.0635 -0.1692 -0.5067 + 5613TIP3 H139398 5.309 7.354 7.367 1.1408 -1.1609 -0.6110 + 5613TIP3 H239399 5.231 7.225 7.379 -0.6981 -0.0568 -0.2483 + 5614TIP3 OH239400 3.982 5.053 7.463 -0.4298 -0.0679 0.7973 + 5614TIP3 H139401 4.009 5.143 7.447 -0.0530 -0.3752 -0.3570 + 5614TIP3 H239402 3.918 5.033 7.394 1.9467 -1.7354 -1.0801 + 5615TIP3 OH239403 5.284 3.676 9.055 0.0069 0.3085 0.5826 + 5615TIP3 H139404 5.292 3.662 8.961 -2.3172 -3.4465 0.7237 + 5615TIP3 H239405 5.373 3.665 9.089 0.8819 1.7405 -1.0940 + 5616TIP3 OH239406 6.294 7.087 2.740 -0.5004 -0.3527 -0.6617 + 5616TIP3 H139407 6.282 7.148 2.813 -1.2512 -0.7665 -0.4364 + 5616TIP3 H239408 6.232 7.017 2.756 0.2574 -1.1251 -0.9977 + 5617TIP3 OH239409 0.460 4.516 7.808 -0.2586 0.2505 0.0137 + 5617TIP3 H139410 0.512 4.595 7.798 -0.3972 0.4743 0.9150 + 5617TIP3 H239411 0.381 4.546 7.853 0.5911 -0.6998 2.2878 + 5618TIP3 OH239412 0.638 1.054 1.147 0.2343 0.4608 0.4894 + 5618TIP3 H139413 0.633 1.116 1.221 -1.3854 1.8684 -0.7283 + 5618TIP3 H239414 0.553 1.009 1.148 -1.0088 2.4901 -2.0859 + 5619TIP3 OH239415 1.292 5.323 1.362 0.0862 -0.2925 0.4065 + 5619TIP3 H139416 1.220 5.328 1.299 -1.6320 0.0102 2.3227 + 5619TIP3 H239417 1.336 5.240 1.341 -1.3950 -0.9563 -0.2099 + 5620TIP3 OH239418 1.048 0.760 0.213 -0.1975 -0.3779 0.4280 + 5620TIP3 H139419 0.956 0.788 0.209 -0.6408 -1.4383 2.1635 + 5620TIP3 H239420 1.053 0.687 0.152 0.2899 1.5231 -1.9765 + 5621TIP3 OH239421 1.125 6.491 9.800 -0.3567 -0.1326 -0.6405 + 5621TIP3 H139422 1.166 6.534 9.874 2.4074 -1.7618 -1.0831 + 5621TIP3 H239423 1.171 6.407 9.793 -4.2117 -2.4628 -0.8867 + 5622TIP3 OH239424 2.695 4.261 2.497 -0.1849 -0.3242 0.3468 + 5622TIP3 H139425 2.646 4.244 2.578 0.4668 1.4533 1.1853 + 5622TIP3 H239426 2.690 4.356 2.486 2.1135 -0.2064 -0.1429 + 5623TIP3 OH239427 5.930 3.080 9.808 0.3262 0.2313 -0.3965 + 5623TIP3 H139428 5.921 3.067 9.903 -1.0764 -0.2564 -0.5863 + 5623TIP3 H239429 6.023 3.100 9.796 0.8792 -1.3491 0.8859 + 5624TIP3 OH239430 4.100 1.925 1.947 -0.1657 0.5852 -0.1654 + 5624TIP3 H139431 4.101 1.833 1.974 2.2505 0.1138 -1.5626 + 5624TIP3 H239432 4.051 1.970 2.015 -0.7027 -1.6081 0.9857 + 5625TIP3 OH239433 6.350 2.994 8.991 0.4791 -0.2945 -0.5573 + 5625TIP3 H139434 6.315 3.031 9.072 0.7324 -1.6548 0.2129 + 5625TIP3 H239435 6.279 2.938 8.958 1.3447 -1.9308 0.2402 + 5626TIP3 OH239436 5.165 2.254 7.774 0.4928 -0.2114 0.3633 + 5626TIP3 H139437 5.107 2.178 7.770 0.9333 -0.5963 1.1526 + 5626TIP3 H239438 5.217 2.241 7.853 0.6329 0.8726 0.4637 + 5627TIP3 OH239439 2.645 3.570 2.389 -0.0971 0.1012 0.2241 + 5627TIP3 H139440 2.704 3.522 2.447 0.1004 1.6260 1.3331 + 5627TIP3 H239441 2.700 3.637 2.348 -1.0205 1.5460 1.2713 + 5628TIP3 OH239442 0.711 3.690 1.767 -0.3317 0.4769 -0.1822 + 5628TIP3 H139443 0.717 3.665 1.859 -2.5902 1.4152 0.2626 + 5628TIP3 H239444 0.756 3.620 1.721 1.9518 0.5948 1.6745 + 5629TIP3 OH239445 1.993 5.760 0.913 0.3226 -0.0834 -0.2292 + 5629TIP3 H139446 2.056 5.688 0.922 -1.4372 -1.5420 0.9883 + 5629TIP3 H239447 2.018 5.803 0.831 2.3900 -1.0834 -0.1946 + 5630TIP3 OH239448 5.406 1.423 3.168 0.8857 -0.2343 0.3783 + 5630TIP3 H139449 5.337 1.486 3.145 -0.2279 -1.4310 0.3625 + 5630TIP3 H239450 5.360 1.349 3.206 2.1848 -1.0290 0.4751 + 5631TIP3 OH239451 3.237 0.480 8.793 0.7023 -0.0772 0.8199 + 5631TIP3 H139452 3.229 0.404 8.736 0.9693 0.5898 -0.1175 + 5631TIP3 H239453 3.236 0.555 8.734 0.3865 0.6597 1.7328 + 5632TIP3 OH239454 5.545 7.105 9.724 -0.8698 -0.5558 -0.0897 + 5632TIP3 H139455 5.631 7.074 9.697 -1.0938 -1.0913 -0.2033 + 5632TIP3 H239456 5.517 7.043 9.792 -0.4337 0.6103 1.1866 + 5633TIP3 OH239457 2.852 0.550 8.602 -0.0098 0.5030 -0.0170 + 5633TIP3 H139458 2.796 0.542 8.525 -0.4176 -0.3856 0.3620 + 5633TIP3 H239459 2.940 0.566 8.566 -0.3757 1.2396 -0.6256 + 5634TIP3 OH239460 5.466 2.931 0.463 -0.0241 -0.5536 0.0479 + 5634TIP3 H139461 5.514 2.935 0.380 -0.6274 0.1578 -0.2768 + 5634TIP3 H239462 5.447 2.838 0.475 2.4320 -1.0473 0.7796 + 5635TIP3 OH239463 0.834 1.989 8.362 0.3878 -0.1913 -0.1072 + 5635TIP3 H139464 0.907 1.968 8.304 0.4909 0.6682 -0.2990 + 5635TIP3 H239465 0.824 2.084 8.355 -0.7258 -0.2913 -0.0470 + 5636TIP3 OH239466 5.807 5.370 3.009 0.6192 -0.2726 -0.1882 + 5636TIP3 H139467 5.800 5.395 3.101 2.1149 -1.5423 0.3074 + 5636TIP3 H239468 5.772 5.446 2.961 -3.1417 -0.7768 1.4298 + 5637TIP3 OH239469 1.148 6.579 3.179 -0.1321 -0.0638 0.0403 + 5637TIP3 H139470 1.091 6.620 3.245 0.5414 1.5302 -0.3151 + 5637TIP3 H239471 1.236 6.609 3.202 0.2273 -0.3095 -0.9834 + 5638TIP3 OH239472 3.208 5.792 0.410 -0.1127 -0.0022 -0.0893 + 5638TIP3 H139473 3.261 5.714 0.393 -1.3197 -1.2079 1.3950 + 5638TIP3 H239474 3.231 5.818 0.499 -0.2285 0.9503 -0.3211 + 5639TIP3 OH239475 0.618 2.739 0.594 0.4172 -0.3549 0.4497 + 5639TIP3 H139476 0.546 2.767 0.537 -0.2483 -1.0078 0.9437 + 5639TIP3 H239477 0.650 2.658 0.554 2.0958 0.8542 -0.7750 + 5640TIP3 OH239478 0.144 3.304 9.261 0.3336 0.3011 0.1743 + 5640TIP3 H139479 0.068 3.356 9.289 -0.2336 0.8790 -2.2193 + 5640TIP3 H239480 0.164 3.250 9.337 -0.8620 1.9527 1.7753 + 5641TIP3 OH239481 6.093 1.683 2.475 0.3309 0.8248 -0.6418 + 5641TIP3 H139482 6.034 1.619 2.514 0.8726 0.6769 -0.0524 + 5641TIP3 H239483 6.057 1.698 2.387 0.2775 -0.3862 -0.8444 + 5642TIP3 OH239484 1.977 1.209 2.156 0.6863 -0.0534 -0.9673 + 5642TIP3 H139485 1.961 1.302 2.172 0.5911 -0.4052 1.4262 + 5642TIP3 H239486 1.945 1.193 2.067 -1.2958 1.7510 -0.6332 + 5643TIP3 OH239487 5.000 2.279 2.730 0.3187 0.1314 -0.0165 + 5643TIP3 H139488 4.988 2.251 2.639 0.9753 -0.3998 0.0446 + 5643TIP3 H239489 4.911 2.291 2.763 0.0610 -0.0549 -0.6133 + 5644TIP3 OH239490 2.686 1.924 7.970 -0.3149 -0.3919 -0.3377 + 5644TIP3 H139491 2.601 1.935 8.012 1.0276 1.1538 2.2103 + 5644TIP3 H239492 2.682 1.981 7.893 -1.8691 -1.0467 -0.7679 + 5645TIP3 OH239493 3.871 3.954 9.147 0.2857 -0.5736 0.2780 + 5645TIP3 H139494 3.813 3.958 9.071 -1.4448 -2.0845 1.4118 + 5645TIP3 H239495 3.929 3.880 9.130 -0.1873 -0.9924 0.4745 + 5646TIP3 OH239496 5.672 6.929 2.498 -0.8972 0.2078 0.1228 + 5646TIP3 H139497 5.742 6.908 2.560 -0.7853 0.5632 0.1202 + 5646TIP3 H239498 5.611 6.855 2.503 -0.3807 -0.2366 -0.0767 + 5647TIP3 OH239499 6.577 6.220 2.548 -0.9005 -0.2454 -0.0719 + 5647TIP3 H139500 6.622 6.287 2.598 0.1953 -1.0409 0.0484 + 5647TIP3 H239501 6.509 6.267 2.500 0.7273 1.1847 -1.1103 + 5648TIP3 OH239502 4.032 6.429 1.780 0.5794 -0.3405 -0.0029 + 5648TIP3 H139503 4.119 6.466 1.764 0.0262 1.3752 0.7005 + 5648TIP3 H239504 3.981 6.454 1.703 0.3105 0.0486 0.2933 + 5649TIP3 OH239505 4.598 7.170 0.544 0.5419 0.8772 0.1219 + 5649TIP3 H139506 4.618 7.095 0.488 1.0533 0.9335 0.2260 + 5649TIP3 H239507 4.506 7.157 0.568 0.2575 0.9654 -0.8854 + 5650TIP3 OH239508 0.221 2.414 7.405 -0.4001 0.1477 0.3635 + 5650TIP3 H139509 0.199 2.415 7.312 1.3744 2.5939 -0.1443 + 5650TIP3 H239510 0.257 2.502 7.422 2.9994 -1.4234 2.3822 + 5651TIP3 OH239511 3.377 7.422 1.011 0.0943 0.2770 -0.0334 + 5651TIP3 H139512 3.411 7.500 1.053 1.7477 -0.6652 0.4880 + 5651TIP3 H239513 3.450 7.390 0.957 -0.2524 -1.2919 0.3661 + 5652TIP3 OH239514 3.976 3.489 10.057 -0.2229 0.2683 0.2038 + 5652TIP3 H139515 4.036 3.415 10.063 -1.0989 -0.3913 1.2576 + 5652TIP3 H239516 3.896 3.453 10.019 -0.4216 0.8288 0.0788 + 5653TIP3 OH239517 1.495 6.138 2.215 -0.4615 -0.1285 0.6838 + 5653TIP3 H139518 1.487 6.210 2.153 2.3234 0.1118 0.4863 + 5653TIP3 H239519 1.531 6.178 2.294 4.0940 -1.5294 -0.3902 + 5654TIP3 OH239520 1.422 2.100 3.014 -0.0922 -0.8055 -0.8633 + 5654TIP3 H139521 1.326 2.107 3.007 -0.3231 0.4291 2.0682 + 5654TIP3 H239522 1.438 2.008 3.034 -0.8837 -0.6419 0.6338 + 5655TIP3 OH239523 0.797 3.822 2.502 0.4359 0.2325 0.1725 + 5655TIP3 H139524 0.891 3.840 2.504 0.2683 1.2859 -0.4470 + 5655TIP3 H239525 0.789 3.738 2.458 1.3231 -2.0168 3.8754 + 5656TIP3 OH239526 1.207 6.414 1.326 0.1752 -0.4144 -0.1281 + 5656TIP3 H139527 1.253 6.452 1.252 1.4362 0.4153 1.0261 + 5656TIP3 H239528 1.244 6.327 1.336 -0.4921 -0.7961 -0.8698 + 5657TIP3 OH239529 3.341 4.635 9.816 -0.0144 -0.0495 -0.0690 + 5657TIP3 H139530 3.389 4.650 9.734 0.4616 -0.3221 0.1586 + 5657TIP3 H239531 3.347 4.541 9.831 0.6999 0.1175 0.7662 + 5658TIP3 OH239532 3.687 2.042 9.942 0.5142 0.3226 0.0740 + 5658TIP3 H139533 3.745 1.995 9.882 1.3070 -0.2372 1.2471 + 5658TIP3 H239534 3.638 1.973 9.987 0.7318 0.6704 0.8572 + 5659TIP3 OH239535 4.198 2.312 0.389 0.2314 0.3155 -0.0079 + 5659TIP3 H139536 4.112 2.304 0.347 0.8778 -2.8293 -1.0117 + 5659TIP3 H239537 4.261 2.291 0.319 1.6386 -0.3048 1.3832 + 5660TIP3 OH239538 2.959 7.450 0.535 0.1984 0.3614 0.1364 + 5660TIP3 H139539 2.955 7.544 0.520 -1.3097 0.2468 -0.3777 + 5660TIP3 H239540 2.968 7.442 0.630 3.3978 1.0146 -0.0088 + 5661TIP3 OH239541 7.356 0.391 10.083 0.4700 0.2369 0.7075 + 5661TIP3 H139542 7.446 0.424 10.087 0.2018 0.9072 1.5406 + 5661TIP3 H239543 7.303 0.470 10.072 0.0649 -0.2682 -1.4385 + 5662TIP3 OH239544 7.171 5.838 2.003 0.2988 -0.0314 -1.0512 + 5662TIP3 H139545 7.193 5.930 1.987 0.3241 -0.2736 -2.6072 + 5662TIP3 H239546 7.225 5.812 2.077 -1.7591 1.9673 1.3409 + 5663TIP3 OH239547 7.065 2.659 8.408 0.2344 -0.0692 0.0179 + 5663TIP3 H139548 6.986 2.652 8.461 0.7086 1.3244 0.9602 + 5663TIP3 H239549 7.134 2.621 8.462 0.6090 0.8033 0.1695 + 5664TIP3 OH239550 3.826 3.786 0.785 0.0700 -0.9109 0.3559 + 5664TIP3 H139551 3.856 3.728 0.855 1.5730 -0.7095 -0.0739 + 5664TIP3 H239552 3.772 3.730 0.729 -0.9955 -1.1195 1.5491 + 5665TIP3 OH239553 0.670 0.451 2.458 0.1630 -0.2145 -0.3272 + 5665TIP3 H139554 0.744 0.506 2.482 -0.3041 0.0436 0.5526 + 5665TIP3 H239555 0.596 0.487 2.506 0.1163 -2.4846 1.4895 + 5666TIP3 OH239556 6.257 0.078 2.422 -0.1598 -0.1084 0.4098 + 5666TIP3 H139557 6.237 -0.001 2.371 0.5735 2.0131 -3.6117 + 5666TIP3 H239558 6.315 0.047 2.492 2.9156 -2.8731 -2.9388 + 5667TIP3 OH239559 0.676 6.860 8.870 0.5332 0.5696 -0.2223 + 5667TIP3 H139560 0.699 6.777 8.827 -1.6397 -1.1218 1.6080 + 5667TIP3 H239561 0.635 6.834 8.952 -0.5317 3.4891 0.3015 + 5668TIP3 OH239562 5.603 1.622 2.083 -0.1699 0.2542 -0.2487 + 5668TIP3 H139563 5.680 1.672 2.055 1.8246 -1.4258 1.8027 + 5668TIP3 H239564 5.552 1.683 2.136 0.0767 1.1942 -1.0593 + 5669TIP3 OH239565 2.559 7.217 7.443 0.0413 0.0665 -0.0826 + 5669TIP3 H139566 2.631 7.215 7.507 -0.4097 2.0157 0.5695 + 5669TIP3 H239567 2.547 7.310 7.423 -0.8038 -0.3921 -1.9264 + 5670TIP3 OH239568 5.068 7.182 7.193 0.6768 -0.0849 -0.5757 + 5670TIP3 H139569 4.984 7.145 7.165 1.0829 0.8237 -3.2289 + 5670TIP3 H239570 5.112 7.110 7.239 -0.4517 -1.4091 -1.4963 + 5671TIP3 OH239571 4.777 0.452 7.257 0.1223 -0.2228 -0.6344 + 5671TIP3 H139572 4.686 0.476 7.242 0.1853 0.3008 -0.1889 + 5671TIP3 H239573 4.822 0.475 7.175 -0.1335 -0.4548 -0.8434 + 5672TIP3 OH239574 1.233 3.089 0.891 0.1870 0.5080 0.2128 + 5672TIP3 H139575 1.160 3.151 0.884 -0.5234 -0.2938 0.3363 + 5672TIP3 H239576 1.191 3.003 0.895 1.1336 0.0450 0.5023 + 5673TIP3 OH239577 3.784 7.300 1.320 -0.4721 0.1715 0.3472 + 5673TIP3 H139578 3.836 7.299 1.401 -0.6730 -0.7822 0.4745 + 5673TIP3 H239579 3.702 7.341 1.345 -0.3835 0.2428 0.5270 + 5674TIP3 OH239580 4.183 1.565 8.236 -0.6252 -0.1184 0.2452 + 5674TIP3 H139581 4.276 1.584 8.233 -1.1054 2.7658 0.6055 + 5674TIP3 H239582 4.152 1.583 8.147 -0.8730 -1.0151 0.1379 + 5675TIP3 OH239583 6.279 6.165 9.232 0.2034 0.0751 -0.2469 + 5675TIP3 H139584 6.334 6.242 9.244 2.7593 -1.8877 1.6990 + 5675TIP3 H239585 6.275 6.153 9.137 1.9147 1.1447 -0.4985 + 5676TIP3 OH239586 4.486 2.894 0.131 -0.4247 -0.0574 -0.5039 + 5676TIP3 H139587 4.407 2.841 0.118 -0.6224 0.2340 -0.4993 + 5676TIP3 H239588 4.545 2.838 0.181 -1.7022 0.6879 2.0200 + 5677TIP3 OH239589 0.769 1.216 1.841 0.2207 0.3885 -0.4471 + 5677TIP3 H139590 0.815 1.239 1.921 0.3799 0.8474 -0.6678 + 5677TIP3 H239591 0.834 1.229 1.772 0.9087 -2.3900 -0.4608 + 5678TIP3 OH239592 2.340 0.907 7.371 0.5276 0.4620 -0.1762 + 5678TIP3 H139593 2.306 0.820 7.351 0.2104 0.0917 1.7354 + 5678TIP3 H239594 2.329 0.957 7.290 0.1829 -1.1038 -1.1329 + 5679TIP3 OH239595 3.130 0.158 9.271 -0.2011 0.1954 0.4408 + 5679TIP3 H139596 3.065 0.220 9.303 0.7122 0.7487 1.2769 + 5679TIP3 H239597 3.079 0.093 9.222 -1.1615 1.6302 -0.5177 + 5680TIP3 OH239598 6.571 5.596 7.909 -0.3175 -0.3536 0.3791 + 5680TIP3 H139599 6.633 5.648 7.959 -0.2014 0.5990 -0.7000 + 5680TIP3 H239600 6.591 5.616 7.817 -0.8757 -1.6092 -0.0459 + 5681TIP3 OH239601 2.755 1.584 0.101 -0.2890 0.2176 0.3287 + 5681TIP3 H139602 2.689 1.517 0.081 0.3119 -0.9810 2.2188 + 5681TIP3 H239603 2.714 1.639 0.168 0.0991 0.3261 0.4802 + 5682TIP3 OH239604 5.875 1.176 8.847 -0.1423 0.0149 0.0432 + 5682TIP3 H139605 5.911 1.214 8.927 -0.6729 -1.4958 1.0344 + 5682TIP3 H239606 5.944 1.188 8.781 0.6771 0.4481 0.9639 + 5683TIP3 OH239607 3.601 5.142 1.753 0.0080 -0.3856 0.3707 + 5683TIP3 H139608 3.566 5.196 1.682 2.2501 0.5028 -0.1358 + 5683TIP3 H239609 3.589 5.052 1.723 -0.9242 -0.0893 -0.1870 + 5684TIP3 OH239610 3.677 2.350 0.646 -0.1823 0.2701 0.8237 + 5684TIP3 H139611 3.720 2.424 0.603 -2.2779 0.3908 -1.2634 + 5684TIP3 H239612 3.644 2.386 0.728 -1.4767 1.8421 -0.3152 + 5685TIP3 OH239613 2.639 4.455 9.632 0.3784 0.3142 -0.4984 + 5685TIP3 H139614 2.663 4.532 9.580 -1.2956 0.2409 -1.4539 + 5685TIP3 H239615 2.547 4.440 9.611 0.5580 -1.7182 -0.0131 + 5686TIP3 OH239616 5.830 4.915 1.734 -0.0982 -0.1130 -0.7679 + 5686TIP3 H139617 5.791 4.905 1.821 -0.1572 -1.0286 -0.8951 + 5686TIP3 H239618 5.775 4.981 1.691 -0.2336 0.1442 -0.2101 + 5687TIP3 OH239619 1.612 7.220 2.740 -0.4812 -0.6367 -0.1579 + 5687TIP3 H139620 1.555 7.220 2.817 -0.7394 0.4053 -0.3239 + 5687TIP3 H239621 1.670 7.295 2.753 0.6520 -1.4935 -0.1513 + 5688TIP3 OH239622 1.877 3.722 7.359 -0.3376 0.1062 0.4051 + 5688TIP3 H139623 1.871 3.755 7.269 -1.8064 -1.1077 0.0007 + 5688TIP3 H239624 1.798 3.757 7.401 -0.9860 -1.3496 0.4648 + 5689TIP3 OH239625 7.513 1.370 1.391 -0.3198 -0.4831 0.2410 + 5689TIP3 H139626 7.475 1.345 1.306 1.2001 -1.0243 -0.3114 + 5689TIP3 H239627 7.605 1.385 1.372 -0.4921 2.3552 1.2309 + 5690TIP3 OH239628 3.961 2.358 0.708 0.4239 -0.5423 -0.0572 + 5690TIP3 H139629 4.027 2.304 0.666 0.1559 -2.1622 1.4932 + 5690TIP3 H239630 3.878 2.329 0.671 0.3270 -0.8186 0.3633 + 5691TIP3 OH239631 4.720 4.667 0.409 -0.0790 -0.4266 0.3265 + 5691TIP3 H139632 4.735 4.720 0.331 -0.2296 -0.7134 0.1013 + 5691TIP3 H239633 4.748 4.723 0.482 0.6825 -0.3976 0.0219 + 5692TIP3 OH239634 0.990 4.398 7.283 0.1352 -0.2914 -0.4323 + 5692TIP3 H139635 1.017 4.486 7.258 0.8963 -0.9005 -1.9361 + 5692TIP3 H239636 0.936 4.368 7.209 0.8434 -1.4809 -0.4994 + 5693TIP3 OH239637 2.638 1.864 0.780 -0.0041 0.4507 -0.2241 + 5693TIP3 H139638 2.671 1.798 0.842 -1.0768 -0.1311 -0.2464 + 5693TIP3 H239639 2.556 1.895 0.819 1.9451 4.1625 1.4226 + 5694TIP3 OH239640 4.961 6.602 10.019 0.1530 -0.5036 0.3047 + 5694TIP3 H139641 5.021 6.676 10.014 1.0736 -1.2605 -0.2087 + 5694TIP3 H239642 5.018 6.526 10.032 -0.7621 -1.1437 0.6825 + 5695TIP3 OH239643 0.253 2.736 10.045 0.3705 -0.6607 -0.4873 + 5695TIP3 H139644 0.208 2.701 10.122 1.9055 0.3076 0.9124 + 5695TIP3 H239645 0.268 2.660 9.989 -1.4874 -1.2586 -0.2439 + 5696TIP3 OH239646 4.858 6.434 7.841 0.6526 0.4861 0.0311 + 5696TIP3 H139647 4.844 6.348 7.880 0.2363 -0.0771 -1.2974 + 5696TIP3 H239648 4.912 6.481 7.905 0.4021 -0.5511 1.0357 + 5697TIP3 OH239649 7.103 6.723 9.104 0.0280 -0.0702 -0.8940 + 5697TIP3 H139650 7.016 6.699 9.135 0.7671 0.9022 2.3636 + 5697TIP3 H239651 7.126 6.655 9.041 -2.0444 -1.8412 0.1116 + 5698TIP3 OH239652 0.122 5.035 9.057 0.1750 0.2258 0.5481 + 5698TIP3 H139653 0.139 4.950 9.099 0.0456 -0.1908 -0.2329 + 5698TIP3 H239654 0.034 5.059 9.088 0.4641 0.3838 1.2706 + 5699TIP3 OH239655 3.983 0.513 9.996 -0.0886 0.1552 0.1700 + 5699TIP3 H139656 4.050 0.485 9.933 0.5503 -0.5391 1.1374 + 5699TIP3 H239657 4.027 0.579 10.050 -0.2499 -0.1548 0.6812 + 5700TIP3 OH239658 5.339 3.688 3.076 -0.0369 -0.0031 1.0828 + 5700TIP3 H139659 5.261 3.674 3.129 -1.6982 1.3449 -0.8497 + 5700TIP3 H239660 5.306 3.718 2.991 2.6068 1.0587 0.3087 + 5701TIP3 OH239661 5.077 1.819 8.838 0.8129 -0.2035 -0.2720 + 5701TIP3 H139662 5.088 1.911 8.815 0.7869 -0.4172 -1.1383 + 5701TIP3 H239663 5.054 1.821 8.931 -0.9153 0.7863 -0.6731 + 5702TIP3 OH239664 5.192 0.137 6.960 -0.2125 0.2174 0.1788 + 5702TIP3 H139665 5.173 0.044 6.961 -0.0468 0.1673 -0.9495 + 5702TIP3 H239666 5.278 0.144 7.002 -0.5204 -0.0581 0.8692 + 5703TIP3 OH239667 0.769 1.596 2.691 -0.0260 -0.1708 0.0622 + 5703TIP3 H139668 0.707 1.654 2.735 -0.8544 -0.7144 -0.3693 + 5703TIP3 H239669 0.853 1.615 2.733 -0.5171 0.4187 0.8091 + 5704TIP3 OH239670 4.601 7.217 7.801 -0.5785 -0.5183 0.2865 + 5704TIP3 H139671 4.552 7.176 7.873 -1.5286 0.2554 0.1014 + 5704TIP3 H239672 4.548 7.201 7.724 -0.5073 0.2705 0.0637 + 5705TIP3 OH239673 1.424 2.767 9.174 -0.3936 -0.1988 0.0558 + 5705TIP3 H139674 1.372 2.725 9.243 -0.4604 0.0387 0.1527 + 5705TIP3 H239675 1.411 2.861 9.190 0.4477 -0.1332 0.3776 + 5706TIP3 OH239676 6.735 4.817 1.119 0.1836 0.5333 0.3894 + 5706TIP3 H139677 6.759 4.885 1.182 3.0917 1.3818 -1.4316 + 5706TIP3 H239678 6.746 4.859 1.034 -2.5998 -0.8709 -0.8002 + 5707TIP3 OH239679 5.173 5.323 7.977 0.3014 -0.0047 -0.4623 + 5707TIP3 H139680 5.100 5.265 7.958 1.0247 -1.2822 0.4416 + 5707TIP3 H239681 5.146 5.408 7.944 -1.8669 -0.2808 0.4048 + 5708TIP3 OH239682 6.347 4.306 8.417 -0.1108 0.4229 -0.0045 + 5708TIP3 H139683 6.295 4.374 8.461 -1.0748 0.5579 -1.2904 + 5708TIP3 H239684 6.323 4.314 8.325 3.0124 1.2136 -0.8755 + 5709TIP3 OH239685 0.867 6.267 0.133 -0.3188 -0.4752 0.2081 + 5709TIP3 H139686 0.921 6.342 0.108 -0.3751 -0.2308 0.7992 + 5709TIP3 H239687 0.897 6.196 0.076 -1.6629 0.4971 -1.8268 + 5710TIP3 OH239688 2.485 1.868 9.227 -0.8067 0.0742 -0.7645 + 5710TIP3 H139689 2.481 1.778 9.260 1.4512 0.2077 0.0132 + 5710TIP3 H239690 2.454 1.863 9.137 1.0459 -1.8368 -1.3459 + 5711TIP3 OH239691 3.122 6.934 8.114 -0.2940 -0.0116 -0.0736 + 5711TIP3 H139692 3.126 7.022 8.076 0.2970 -0.0302 -0.0574 + 5711TIP3 H239693 3.183 6.882 8.062 -0.5651 -0.3920 -0.0176 + 5712TIP3 OH239694 3.557 4.257 0.115 0.1901 0.1857 0.7167 + 5712TIP3 H139695 3.552 4.167 0.084 -0.4338 0.4289 0.0827 + 5712TIP3 H239696 3.472 4.295 0.093 1.4604 1.8477 -1.9544 + 5713TIP3 OH239697 2.477 4.234 0.820 -0.1052 0.8996 -0.3204 + 5713TIP3 H139698 2.394 4.231 0.774 -0.6841 1.0909 0.6796 + 5713TIP3 H239699 2.500 4.327 0.822 1.2022 0.6807 -2.4008 + 5714TIP3 OH239700 3.349 2.008 8.739 0.3545 -0.2104 -0.8183 + 5714TIP3 H139701 3.281 2.066 8.775 0.9525 0.7213 -1.1585 + 5714TIP3 H239702 3.423 2.066 8.723 0.9153 -1.0556 -1.3216 + 5715TIP3 OH239703 7.311 4.606 0.833 0.7964 0.6426 -0.2219 + 5715TIP3 H139704 7.256 4.666 0.884 -0.1753 1.7968 -2.4984 + 5715TIP3 H239705 7.257 4.527 0.825 2.6958 -1.4279 4.1476 + 5716TIP3 OH239706 7.383 6.968 9.447 -0.3022 -0.6099 -0.9757 + 5716TIP3 H139707 7.335 6.891 9.479 0.5780 -0.7125 0.1711 + 5716TIP3 H239708 7.405 6.946 9.356 0.4018 -1.9609 -0.5104 + 5717TIP3 OH239709 0.279 4.276 3.178 -0.1180 0.2306 -0.3012 + 5717TIP3 H139710 0.335 4.354 3.177 1.0715 -0.6014 -0.5605 + 5717TIP3 H239711 0.241 4.272 3.090 -0.7796 0.9049 -0.0657 + 5718TIP3 OH239712 6.883 6.017 8.270 -0.3706 0.9647 0.2792 + 5718TIP3 H139713 6.798 6.014 8.313 0.3934 -0.4682 1.8105 + 5718TIP3 H239714 6.888 6.105 8.234 -1.6256 1.8267 2.0222 + 5719TIP3 OH239715 5.770 6.156 3.118 0.0263 -0.6075 -0.1752 + 5719TIP3 H139716 5.677 6.181 3.111 0.2370 0.6329 0.9981 + 5719TIP3 H239717 5.771 6.084 3.181 -0.2787 -1.7229 -1.3947 + 5720TIP3 OH239718 1.349 2.392 7.385 0.5285 -0.4698 -0.0157 + 5720TIP3 H139719 1.307 2.309 7.365 -0.8438 -0.3729 2.0844 + 5720TIP3 H239720 1.288 2.459 7.353 -0.2493 -0.3276 1.6425 + 5721TIP3 OH239721 4.917 2.688 2.966 -0.6801 -0.0498 0.1720 + 5721TIP3 H139722 4.987 2.633 3.002 -1.1529 -0.7002 0.1072 + 5721TIP3 H239723 4.854 2.627 2.929 -1.0377 0.5528 -0.2370 + 5722TIP3 OH239724 0.758 0.533 0.695 -0.2644 0.4663 0.4728 + 5722TIP3 H139725 0.788 0.555 0.607 -0.6328 0.8422 0.4414 + 5722TIP3 H239726 0.768 0.614 0.745 -2.2188 0.9218 0.1989 + 5723TIP3 OH239727 1.273 7.460 0.894 0.1051 0.3855 0.6218 + 5723TIP3 H139728 1.311 7.537 0.851 0.0671 -0.0666 -0.2500 + 5723TIP3 H239729 1.329 7.388 0.867 -0.9805 -0.1956 -0.1856 + 5724TIP3 OH239730 7.145 5.150 2.139 0.0098 0.1385 -0.3213 + 5724TIP3 H139731 7.085 5.186 2.205 0.1780 -0.1679 0.0030 + 5724TIP3 H239732 7.127 5.201 2.060 -0.7090 0.0309 -0.2415 + 5725TIP3 OH239733 4.303 6.583 8.846 -0.4045 0.1313 -0.5312 + 5725TIP3 H139734 4.366 6.619 8.909 0.4414 -0.9579 -0.7094 + 5725TIP3 H239735 4.357 6.553 8.773 -1.0625 -1.2384 -0.4967 + 5726TIP3 OH239736 3.864 4.551 6.597 -0.0245 -0.4634 -0.0101 + 5726TIP3 H139737 3.794 4.521 6.655 -0.0315 -1.1031 -0.3409 + 5726TIP3 H239738 3.830 4.633 6.560 -0.0787 -0.1201 0.7701 + 5727TIP3 OH239739 2.706 0.603 0.618 0.1694 0.6411 -0.5610 + 5727TIP3 H139740 2.793 0.565 0.602 -0.2701 -0.9313 0.5282 + 5727TIP3 H239741 2.701 0.677 0.557 1.8925 0.1921 -1.3266 + 5728TIP3 OH239742 0.100 6.865 8.957 0.2375 -0.6448 0.8590 + 5728TIP3 H139743 0.074 6.878 8.866 -1.0089 0.6674 1.3720 + 5728TIP3 H239744 0.091 6.771 8.971 -1.8110 -0.5849 0.2710 + 5729TIP3 OH239745 5.352 1.118 8.617 -0.2016 0.4637 -0.8061 + 5729TIP3 H139746 5.262 1.151 8.617 -0.4841 -0.0290 1.8689 + 5729TIP3 H239747 5.355 1.056 8.691 2.1450 -0.0854 -1.2655 + 5730TIP3 OH239748 3.022 0.278 2.617 0.5013 0.3159 0.4606 + 5730TIP3 H139749 2.932 0.279 2.651 -0.1057 -1.1288 -0.9720 + 5730TIP3 H239750 3.019 0.334 2.539 0.3301 -1.2410 -0.6915 + 5731TIP3 OH239751 7.394 5.635 0.677 -0.0864 0.5993 -0.6320 + 5731TIP3 H139752 7.353 5.551 0.658 1.6278 -0.7130 1.1474 + 5731TIP3 H239753 7.440 5.659 0.596 1.4653 -1.4559 -0.4296 + 5732TIP3 OH239754 5.237 6.896 2.613 0.2011 0.0881 0.2846 + 5732TIP3 H139755 5.237 6.816 2.666 -1.9127 -0.5094 -0.4883 + 5732TIP3 H239756 5.247 6.967 2.676 2.9547 -0.7403 0.9107 + 5733TIP3 OH239757 7.330 3.784 2.801 0.0158 0.1417 0.5035 + 5733TIP3 H139758 7.403 3.819 2.751 0.7228 -2.6188 -0.5892 + 5733TIP3 H239759 7.367 3.713 2.853 -1.3474 0.7585 2.4438 + 5734TIP3 OH239760 5.820 2.841 9.413 -0.2156 0.4412 -0.2933 + 5734TIP3 H139761 5.836 2.753 9.378 1.7264 1.2501 -1.5427 + 5734TIP3 H239762 5.826 2.830 9.508 -1.0922 -0.9577 -0.3689 + 5735TIP3 OH239763 4.895 6.851 7.930 0.2605 0.2654 0.0663 + 5735TIP3 H139764 4.846 6.860 7.849 -1.0775 2.1139 1.0014 + 5735TIP3 H239765 4.881 6.760 7.958 -0.9104 0.1847 -0.7456 + 5736TIP3 OH239766 1.933 4.734 1.786 0.1499 0.2952 -0.3615 + 5736TIP3 H139767 1.917 4.717 1.879 -1.1347 -1.1573 -0.8066 + 5736TIP3 H239768 2.028 4.727 1.777 0.0995 -2.0697 0.4101 + 5737TIP3 OH239769 7.490 5.004 7.902 -0.4308 -0.1132 0.3762 + 5737TIP3 H139770 7.535 5.076 7.858 -0.9419 -0.3447 -0.5652 + 5737TIP3 H239771 7.397 5.022 7.887 -0.5559 -1.2739 -0.4096 + 5738TIP3 OH239772 2.829 6.927 6.805 0.6029 0.2780 -0.7402 + 5738TIP3 H139773 2.767 6.940 6.876 0.1081 0.9070 -1.2794 + 5738TIP3 H239774 2.853 6.834 6.811 2.1362 0.7349 1.4928 + 5739TIP3 OH239775 4.420 0.861 0.116 -0.5606 0.0357 -0.2001 + 5739TIP3 H139776 4.488 0.908 0.164 -0.2325 -0.4874 -0.1372 + 5739TIP3 H239777 4.408 0.911 0.035 -1.5439 1.2465 0.6753 + 5740TIP3 OH239778 1.880 7.220 0.223 0.2901 -0.0074 -0.2785 + 5740TIP3 H139779 1.924 7.229 0.307 -0.7275 0.9076 0.1793 + 5740TIP3 H239780 1.892 7.305 0.180 0.4216 -0.3180 -0.8682 + 5741TIP3 OH239781 4.565 5.197 3.052 -0.2183 -0.2543 0.0084 + 5741TIP3 H139782 4.616 5.262 3.100 -0.8464 0.1124 0.1793 + 5741TIP3 H239783 4.617 5.117 3.059 -0.5367 -0.3494 1.7588 + 5742TIP3 OH239784 5.378 7.135 0.276 0.1970 0.6680 -0.4982 + 5742TIP3 H139785 5.415 7.221 0.259 -1.0673 2.0564 3.0341 + 5742TIP3 H239786 5.284 7.145 0.258 -0.0734 0.2707 0.6098 + 5743TIP3 OH239787 4.640 2.446 9.354 -0.3193 -0.8123 -0.0571 + 5743TIP3 H139788 4.685 2.528 9.333 -0.4522 -0.4075 1.1277 + 5743TIP3 H239789 4.548 2.470 9.359 -0.1873 -0.5255 2.3254 + 5744TIP3 OH239790 5.599 7.235 10.019 -0.3206 -0.2378 0.0028 + 5744TIP3 H139791 5.535 7.265 9.955 -0.0813 0.4845 0.0935 + 5744TIP3 H239792 5.640 7.315 10.052 0.3566 -0.6664 0.2275 + 5745TIP3 OH239793 6.546 0.923 0.353 -0.4491 0.6976 -0.0370 + 5745TIP3 H139794 6.581 0.974 0.426 0.6351 -0.2734 0.1562 + 5745TIP3 H239795 6.623 0.882 0.314 -1.4408 -2.8648 1.4142 + 5746TIP3 OH239796 6.011 3.310 1.862 0.4902 0.1371 -0.4265 + 5746TIP3 H139797 5.943 3.375 1.873 -0.6169 -1.0524 0.0009 + 5746TIP3 H239798 6.092 3.356 1.883 0.4904 2.8160 -5.0051 + 5747TIP3 OH239799 3.745 0.202 1.188 -0.2666 -0.4213 -0.8672 + 5747TIP3 H139800 3.771 0.171 1.102 -2.0061 -2.2504 -0.8059 + 5747TIP3 H239801 3.783 0.140 1.249 0.4526 0.5222 -0.3260 + 5748TIP3 OH239802 2.055 2.762 3.311 -0.0043 0.4898 -0.9556 + 5748TIP3 H139803 2.065 2.837 3.370 -1.1611 1.2563 -1.6706 + 5748TIP3 H239804 1.963 2.737 3.320 0.6663 -1.8166 0.3349 + 5749TIP3 OH239805 0.685 4.607 0.496 -0.0282 0.2977 0.2794 + 5749TIP3 H139806 0.754 4.644 0.441 1.2332 0.6791 2.0328 + 5749TIP3 H239807 0.625 4.564 0.434 1.8584 -0.2001 -1.3000 + 5750TIP3 OH239808 0.109 3.790 8.925 -0.9014 0.0596 0.0239 + 5750TIP3 H139809 0.103 3.763 9.017 0.6039 -0.5080 -0.0158 + 5750TIP3 H239810 0.101 3.709 8.875 -2.5127 0.4594 -0.4061 + 5751TIP3 OH239811 1.349 0.923 1.304 -0.3730 0.3710 0.0204 + 5751TIP3 H139812 1.310 0.990 1.248 -0.1703 1.3355 1.0080 + 5751TIP3 H239813 1.276 0.868 1.331 -0.2264 -1.5364 -2.9531 + 5752TIP3 OH239814 7.285 2.885 2.004 -0.0851 -0.1587 -0.2622 + 5752TIP3 H139815 7.236 2.933 2.071 0.8415 -1.6167 1.5540 + 5752TIP3 H239816 7.373 2.923 2.007 -0.1801 0.1576 -1.1080 + 5753TIP3 OH239817 0.776 3.303 2.815 0.0728 0.5477 0.7677 + 5753TIP3 H139818 0.771 3.359 2.893 0.4110 -0.8219 1.8066 + 5753TIP3 H239819 0.850 3.245 2.831 1.1757 1.2805 -1.3264 + 5754TIP3 OH239820 5.679 2.734 7.180 0.4201 -0.1732 0.1069 + 5754TIP3 H139821 5.670 2.662 7.243 -0.6874 0.1947 0.3886 + 5754TIP3 H239822 5.672 2.691 7.094 -0.2320 -0.4160 0.2716 + 5755TIP3 OH239823 5.892 5.296 1.594 0.3290 0.1868 0.2448 + 5755TIP3 H139824 5.889 5.355 1.519 0.3120 0.9071 0.7959 + 5755TIP3 H239825 5.884 5.354 1.670 -2.9358 -0.7538 0.7539 + 5756TIP3 OH239826 5.952 0.116 2.925 -0.4783 -0.2098 -0.3635 + 5756TIP3 H139827 5.898 0.185 2.964 -1.3833 -0.1967 -1.5974 + 5756TIP3 H239828 5.990 0.070 3.001 0.2642 1.6867 0.4833 + 5757TIP3 OH239829 6.598 5.715 0.618 -0.3595 -0.9231 0.0085 + 5757TIP3 H139830 6.568 5.725 0.528 1.9268 -0.5409 -0.7765 + 5757TIP3 H239831 6.520 5.732 0.671 -2.7839 -4.7046 -1.8452 + 5758TIP3 OH239832 3.631 5.768 9.136 0.0064 -0.1074 -0.1784 + 5758TIP3 H139833 3.656 5.859 9.148 -0.6200 0.2748 -1.6425 + 5758TIP3 H239834 3.708 5.727 9.096 0.4675 -0.3638 0.9211 + 5759TIP3 OH239835 6.244 5.043 9.916 -0.0105 -0.0793 0.4255 + 5759TIP3 H139836 6.154 5.068 9.940 0.0355 0.4433 0.0732 + 5759TIP3 H239837 6.253 5.071 9.825 0.7073 0.4125 0.6413 + 5760TIP3 OH239838 1.311 6.063 9.353 0.2383 -0.2071 0.0271 + 5760TIP3 H139839 1.260 6.143 9.357 0.2858 -0.1456 -0.5073 + 5760TIP3 H239840 1.255 5.996 9.393 1.1949 0.5703 2.8637 + 5761TIP3 OH239841 7.200 4.162 2.054 -0.3611 0.2254 -0.5091 + 5761TIP3 H139842 7.185 4.149 2.148 -0.2145 -0.7877 -0.6124 + 5761TIP3 H239843 7.160 4.086 2.013 -0.1884 0.5255 -1.2561 + 5762TIP3 OH239844 0.899 6.206 9.073 0.0105 0.0212 -0.0551 + 5762TIP3 H139845 0.823 6.242 9.028 0.9178 1.3327 -0.5943 + 5762TIP3 H239846 0.920 6.126 9.025 1.2004 1.5784 -2.3137 + 5763TIP3 OH239847 7.545 4.235 3.318 -0.2214 -0.2703 0.1929 + 5763TIP3 H139848 7.483 4.219 3.390 1.1733 -1.5542 1.1673 + 5763TIP3 H239849 7.558 4.330 3.321 -0.8612 -0.1837 1.0578 + 5764TIP3 OH239850 3.477 0.477 9.586 0.1010 -0.2895 0.0809 + 5764TIP3 H139851 3.392 0.432 9.594 -0.5009 1.0950 2.3076 + 5764TIP3 H239852 3.520 0.461 9.669 0.3785 2.1634 0.4725 + 5765TIP3 OH239853 0.584 4.150 9.167 0.1801 -0.4493 -0.3844 + 5765TIP3 H139854 0.666 4.161 9.118 0.4587 -2.9727 -0.6085 + 5765TIP3 H239855 0.612 4.126 9.256 -0.2927 -1.0928 -0.4019 + 5766TIP3 OH239856 1.832 0.386 7.579 -0.2599 -0.6033 -0.3141 + 5766TIP3 H139857 1.789 0.405 7.496 -1.4195 0.2571 0.4430 + 5766TIP3 H239858 1.785 0.310 7.614 -1.6482 0.7058 0.7955 + 5767TIP3 OH239859 7.117 3.470 8.271 0.0405 0.6296 -0.1595 + 5767TIP3 H139860 7.033 3.425 8.270 -0.2643 1.1671 0.5619 + 5767TIP3 H239861 7.124 3.510 8.185 0.7948 -1.6167 -1.2250 + 5768TIP3 OH239862 5.383 6.879 1.030 -0.5404 -0.5152 -0.3239 + 5768TIP3 H139863 5.372 6.960 1.080 0.3977 -0.8905 0.5216 + 5768TIP3 H239864 5.453 6.832 1.076 -0.2480 -1.2635 -1.5019 + 5769TIP3 OH239865 2.165 0.217 2.062 -0.2173 0.0752 0.2378 + 5769TIP3 H139866 2.081 0.217 2.109 0.6162 0.4087 1.8000 + 5769TIP3 H239867 2.212 0.142 2.097 0.3289 0.1742 -0.2739 + 5770TIP3 OH239868 2.412 1.318 7.704 0.3225 -0.1534 -0.1609 + 5770TIP3 H139869 2.391 1.384 7.639 0.4956 -0.0220 -0.0834 + 5770TIP3 H239870 2.374 1.237 7.670 0.1973 -0.0337 -0.3024 + 5771TIP3 OH239871 4.543 7.459 9.036 -0.7702 -0.0112 0.5479 + 5771TIP3 H139872 4.548 7.493 8.947 -1.2525 0.1097 0.5661 + 5771TIP3 H239873 4.612 7.507 9.083 0.2426 -0.8717 -0.0059 + 5772TIP3 OH239874 3.781 0.712 10.069 0.7522 0.7679 0.3177 + 5772TIP3 H139875 3.703 0.753 10.107 2.0245 2.1037 1.5946 + 5772TIP3 H239876 3.791 0.630 10.117 -2.1886 -1.6436 -2.6954 + 5773TIP3 OH239877 0.136 1.003 7.769 0.0562 -0.2476 0.1891 + 5773TIP3 H139878 0.111 1.014 7.678 -0.6384 -1.3146 0.2285 + 5773TIP3 H239879 0.228 0.980 7.767 0.3114 0.7504 -0.1610 + 5774TIP3 OH239880 1.747 1.164 7.747 -0.0157 -0.0532 0.2535 + 5774TIP3 H139881 1.755 1.212 7.664 -1.8976 -0.1652 -0.0460 + 5774TIP3 H239882 1.706 1.081 7.723 0.0004 -0.3499 1.2124 + 5775TIP3 OH239883 2.949 4.360 8.311 0.6169 -0.9855 0.3700 + 5775TIP3 H139884 2.917 4.354 8.221 -0.0077 0.9919 0.4277 + 5775TIP3 H239885 3.041 4.335 8.305 0.2996 -2.0249 -0.5979 + 5776TIP3 OH239886 5.023 0.624 1.999 0.4259 0.1568 -0.1745 + 5776TIP3 H139887 4.945 0.574 2.025 -0.6691 1.4870 -0.8083 + 5776TIP3 H239888 4.989 0.695 1.945 2.0002 1.2532 0.2185 + 5777TIP3 OH239889 6.910 0.098 1.083 0.5691 0.0308 0.0841 + 5777TIP3 H139890 6.975 0.077 1.016 -0.6508 0.4317 -1.2915 + 5777TIP3 H239891 6.835 0.042 1.062 -0.3562 1.1608 0.2331 + 5778TIP3 OH239892 4.113 5.539 1.082 -0.5986 0.0454 0.2196 + 5778TIP3 H139893 4.162 5.487 1.019 -0.3004 0.0082 0.4794 + 5778TIP3 H239894 4.037 5.571 1.033 -0.5537 -0.2726 -0.0582 + 5779TIP3 OH239895 4.655 4.608 8.531 -0.1127 0.0669 -0.1442 + 5779TIP3 H139896 4.707 4.635 8.455 0.7657 1.0248 0.7563 + 5779TIP3 H239897 4.717 4.561 8.586 -1.1089 -1.9816 -0.6773 + 5780TIP3 OH239898 5.299 2.172 0.981 -0.0884 0.0070 0.2070 + 5780TIP3 H139899 5.321 2.079 0.986 -0.8444 -0.1746 0.2048 + 5780TIP3 H239900 5.204 2.175 0.991 -0.2123 0.6829 -0.9640 + 5781TIP3 OH239901 0.081 5.320 9.943 0.1128 -0.6160 0.0802 + 5781TIP3 H139902 0.110 5.314 10.033 2.7617 1.7965 -0.5055 + 5781TIP3 H239903 0.143 5.266 9.894 1.1054 1.1363 -0.6813 + 5782TIP3 OH239904 2.759 2.797 7.149 -0.3431 0.7346 -0.1943 + 5782TIP3 H139905 2.736 2.713 7.189 0.1695 0.4310 -0.5278 + 5782TIP3 H239906 2.705 2.801 7.070 -1.1337 1.1989 0.3515 + 5783TIP3 OH239907 7.396 6.809 0.078 -0.1823 -0.2303 0.3563 + 5783TIP3 H139908 7.477 6.762 0.098 -0.1749 -0.4178 -0.1028 + 5783TIP3 H239909 7.328 6.761 0.126 -0.3140 -1.2840 -0.8337 + 5784TIP3 OH239910 6.861 0.462 2.223 -0.1302 0.0003 0.2173 + 5784TIP3 H139911 6.774 0.490 2.194 0.3217 1.5433 0.2647 + 5784TIP3 H239912 6.894 0.410 2.150 -1.8398 -2.3591 1.0049 + 5785TIP3 OH239913 0.553 0.444 9.658 -0.0701 -0.1845 -0.4448 + 5785TIP3 H139914 0.589 0.479 9.740 -0.6270 0.3765 -0.4314 + 5785TIP3 H239915 0.598 0.493 9.590 -0.8729 0.5848 -0.4250 + 5786TIP3 OH239916 7.183 3.509 2.578 0.5150 -0.5619 0.0542 + 5786TIP3 H139917 7.266 3.555 2.589 0.4909 -0.6964 0.9382 + 5786TIP3 H239918 7.158 3.524 2.487 1.8203 -1.0528 -0.3987 + 5787TIP3 OH239919 2.671 6.301 9.879 0.3096 -0.1411 0.1695 + 5787TIP3 H139920 2.746 6.311 9.820 0.5677 -0.6114 0.4036 + 5787TIP3 H239921 2.595 6.323 9.826 0.6720 1.0901 0.1378 + 5788TIP3 OH239922 3.459 0.452 9.274 0.0570 0.6036 0.2927 + 5788TIP3 H139923 3.458 0.366 9.317 0.1292 0.4219 -0.0667 + 5788TIP3 H239924 3.549 0.463 9.244 -0.5642 -0.5126 -2.2533 + 5789TIP3 OH239925 5.376 4.696 1.082 0.1265 -0.3918 -0.0014 + 5789TIP3 H139926 5.398 4.654 0.999 0.1239 -2.1024 0.8280 + 5789TIP3 H239927 5.387 4.790 1.065 1.3297 -0.7762 -1.5814 + 5790TIP3 OH239928 7.460 3.739 1.147 0.2073 -0.6298 -0.6278 + 5790TIP3 H139929 7.553 3.718 1.153 -0.0777 -1.4770 3.0125 + 5790TIP3 H239930 7.418 3.657 1.123 0.2939 -0.5945 -0.8967 + 5791TIP3 OH239931 1.687 7.030 0.196 -0.4780 -0.7392 0.1837 + 5791TIP3 H139932 1.627 7.040 0.122 -0.6620 1.8881 0.5950 + 5791TIP3 H239933 1.735 7.113 0.199 -0.0511 -1.0191 2.6600 + 5792TIP3 OH239934 0.711 0.335 8.855 -0.1222 -0.1018 -0.3583 + 5792TIP3 H139935 0.765 0.359 8.779 1.2336 -2.1738 -0.1413 + 5792TIP3 H239936 0.681 0.247 8.835 0.7658 -0.9464 1.7262 + 5793TIP3 OH239937 3.333 4.629 7.599 -0.6432 -1.1574 0.0862 + 5793TIP3 H139938 3.385 4.643 7.520 2.1613 0.1639 2.0014 + 5793TIP3 H239939 3.300 4.540 7.591 1.9009 -2.0687 -1.3254 + 5794TIP3 OH239940 0.746 6.729 9.899 -0.2881 -0.2338 0.5040 + 5794TIP3 H139941 0.699 6.735 9.816 0.7577 -0.7564 -0.1477 + 5794TIP3 H239942 0.782 6.817 9.911 1.2357 -0.6469 -0.6531 + 5795TIP3 OH239943 2.973 6.177 1.481 0.7145 -0.3811 -0.1579 + 5795TIP3 H139944 2.889 6.177 1.434 1.0811 0.0279 -0.8392 + 5795TIP3 H239945 3.035 6.138 1.419 1.5856 1.8315 -0.7819 + 5796TIP3 OH239946 1.198 3.643 7.223 -0.2405 0.2232 -0.0737 + 5796TIP3 H139947 1.156 3.634 7.138 0.2859 -0.9745 -0.2201 + 5796TIP3 H239948 1.200 3.555 7.260 -0.6396 0.7431 1.2825 + 5797TIP3 OH239949 4.646 1.734 2.636 -0.6436 0.3757 -0.2214 + 5797TIP3 H139950 4.727 1.783 2.623 -0.2977 -0.1379 -0.0533 + 5797TIP3 H239951 4.606 1.772 2.714 0.2122 -0.3690 0.6064 + 5798TIP3 OH239952 6.299 2.462 1.910 -0.4243 0.3311 0.1910 + 5798TIP3 H139953 6.308 2.507 1.994 1.9943 0.4723 -0.0806 + 5798TIP3 H239954 6.283 2.371 1.933 -0.6939 0.5221 0.7850 + 5799TIP3 OH239955 7.348 6.160 9.339 0.5161 0.5937 -0.6694 + 5799TIP3 H139956 7.397 6.242 9.333 0.6512 1.0364 3.6128 + 5799TIP3 H239957 7.282 6.177 9.406 1.8746 -3.3089 1.9510 + 5800TIP3 OH239958 2.793 5.822 1.976 0.0046 0.1330 0.7870 + 5800TIP3 H139959 2.819 5.892 2.036 0.2505 0.2560 0.5342 + 5800TIP3 H239960 2.708 5.850 1.942 1.0947 1.4126 -1.0328 + 5801TIP3 OH239961 7.152 0.179 2.093 0.0986 -0.2558 -0.5566 + 5801TIP3 H139962 7.189 0.215 2.012 1.1306 1.9507 0.8085 + 5801TIP3 H239963 7.227 0.144 2.141 0.1609 1.9600 1.1030 + 5802TIP3 OH239964 6.895 2.429 8.671 0.2510 0.2310 0.2499 + 5802TIP3 H139965 6.974 2.381 8.695 0.7691 1.0460 0.1971 + 5802TIP3 H239966 6.885 2.495 8.740 -0.8259 -0.3420 0.6836 + 5803TIP3 OH239967 4.933 1.743 2.340 0.7694 0.0668 -0.5151 + 5803TIP3 H139968 4.907 1.651 2.335 1.1312 -0.1183 0.8169 + 5803TIP3 H239969 4.956 1.765 2.250 -3.2420 0.0608 -1.7514 + 5804TIP3 OH239970 5.808 3.985 8.138 0.2435 -0.7692 -0.3999 + 5804TIP3 H139971 5.887 3.932 8.133 0.9514 0.3205 -1.2378 + 5804TIP3 H239972 5.818 4.035 8.220 -0.5261 -2.0399 0.5003 + 5805TIP3 OH239973 1.393 0.283 2.414 -0.0203 -0.4677 0.5057 + 5805TIP3 H139974 1.453 0.344 2.371 -0.7805 -1.1879 -1.7509 + 5805TIP3 H239975 1.360 0.330 2.490 1.3773 0.9243 0.2908 + 5806TIP3 OH239976 1.241 7.390 8.074 0.8413 0.5819 -0.2716 + 5806TIP3 H139977 1.303 7.352 8.136 0.1010 -0.3830 -0.0924 + 5806TIP3 H239978 1.225 7.320 8.010 0.7496 1.1835 -0.9282 + 5807TIP3 OH239979 2.075 2.989 8.345 -1.0259 -0.0906 -0.2433 + 5807TIP3 H139980 2.112 2.909 8.307 1.2606 0.8932 -0.2587 + 5807TIP3 H239981 2.042 3.038 8.270 -0.1952 0.0532 -0.5220 + 5808TIP3 OH239982 6.881 2.764 0.149 0.2919 -0.2924 0.3844 + 5808TIP3 H139983 6.837 2.830 0.202 1.1657 -1.7742 3.1247 + 5808TIP3 H239984 6.954 2.811 0.108 -0.3280 0.8611 0.5599 + 5809TIP3 OH239985 2.077 7.187 0.753 -0.2105 0.3380 -0.4135 + 5809TIP3 H139986 1.995 7.213 0.795 0.0776 0.5406 0.0285 + 5809TIP3 H239987 2.134 7.263 0.763 1.1500 -0.9427 2.2157 + 5810TIP3 OH239988 2.272 4.069 9.346 0.5293 0.2451 0.0321 + 5810TIP3 H139989 2.206 4.131 9.378 -1.6783 -0.7778 -2.1331 + 5810TIP3 H239990 2.355 4.106 9.373 -0.8410 2.5266 1.4784 + 5811TIP3 OH239991 3.608 6.959 7.423 -0.0339 -0.1510 0.0307 + 5811TIP3 H139992 3.583 6.877 7.381 -0.2550 0.3367 -0.8058 + 5811TIP3 H239993 3.637 7.015 7.351 1.1998 0.1269 0.7032 + 5812TIP3 OH239994 4.948 4.497 2.892 -0.7007 0.1262 0.6272 + 5812TIP3 H139995 4.860 4.505 2.930 -1.7905 -0.2860 -1.6735 + 5812TIP3 H239996 4.961 4.403 2.881 -0.2884 0.2284 0.2175 + 5813TIP3 OH239997 3.306 2.722 2.688 -0.4447 -0.7063 0.1399 + 5813TIP3 H139998 3.383 2.668 2.706 -1.4205 -1.7549 1.3381 + 5813TIP3 H239999 3.273 2.746 2.774 -1.6591 -0.5381 -0.3588 + 5814TIP3 OH240000 3.687 6.715 8.349 -0.1388 -0.5524 -0.2673 + 5814TIP3 H140001 3.614 6.674 8.396 -0.2342 -0.4972 -0.3672 + 5814TIP3 H240002 3.678 6.683 8.259 -0.7200 0.3572 -0.5454 + 5815TIP3 OH240003 3.678 1.077 1.966 -0.0568 0.1860 0.5751 + 5815TIP3 H140004 3.589 1.109 1.981 -0.1143 1.0214 -1.2641 + 5815TIP3 H240005 3.680 0.991 2.010 -1.9144 -0.0712 0.2657 + 5816TIP3 OH240006 2.919 7.328 8.180 -0.1120 -0.1048 -0.2474 + 5816TIP3 H140007 2.936 7.423 8.179 -0.3685 -0.0566 -1.4328 + 5816TIP3 H240008 2.924 7.304 8.273 0.3560 0.9954 0.0336 + 5817TIP3 OH240009 2.558 0.162 8.514 -0.4436 0.0409 0.0813 + 5817TIP3 H140010 2.575 0.085 8.460 -1.4285 -0.0075 -0.1786 + 5817TIP3 H240011 2.641 0.210 8.515 -0.5910 0.4128 -2.0666 + 5818TIP3 OH240012 5.526 3.732 9.808 -0.0633 -1.0353 -0.2403 + 5818TIP3 H140013 5.512 3.642 9.838 -0.9683 -1.2803 -1.2996 + 5818TIP3 H240014 5.480 3.736 9.724 0.6252 0.1983 -0.5852 + 5819TIP3 OH240015 6.097 2.512 1.262 -0.4386 0.2334 0.0417 + 5819TIP3 H140016 6.161 2.445 1.288 -1.7492 -1.1808 -0.2225 + 5819TIP3 H240017 6.055 2.475 1.184 -2.3839 0.5803 0.8838 + 5820TIP3 OH240018 2.223 4.141 2.468 -0.2634 -0.2674 -0.3110 + 5820TIP3 H140019 2.281 4.217 2.461 -0.9706 0.1418 -3.0963 + 5820TIP3 H240020 2.171 4.158 2.546 1.0914 1.0027 0.3787 + 5821TIP3 OH240021 5.619 6.035 2.804 0.2185 -0.0082 0.0691 + 5821TIP3 H140022 5.604 6.006 2.894 0.3803 1.5250 0.6164 + 5821TIP3 H240023 5.611 5.955 2.751 -0.0685 -0.8956 1.4126 + 5822TIP3 OH240024 6.299 0.774 7.813 0.7395 -0.3291 0.1194 + 5822TIP3 H140025 6.384 0.742 7.843 -0.2977 -1.4415 2.0362 + 5822TIP3 H240026 6.246 0.695 7.801 -0.0209 0.3440 -1.1002 + 5823TIP3 OH240027 2.557 1.017 1.771 -0.9013 -0.3109 0.2096 + 5823TIP3 H140028 2.617 1.090 1.755 -1.4851 0.9153 3.1228 + 5823TIP3 H240029 2.526 0.993 1.684 1.8200 0.6807 -1.1771 + 5824TIP3 OH240030 6.352 4.940 6.698 -0.4393 -0.5853 -0.2140 + 5824TIP3 H140031 6.392 4.859 6.727 -1.1866 -0.8534 0.0889 + 5824TIP3 H240032 6.426 5.000 6.683 0.0008 -0.5540 1.8297 + 5825TIP3 OH240033 4.439 0.362 9.197 0.1172 0.3093 0.0666 + 5825TIP3 H140034 4.344 0.354 9.190 0.0833 0.5304 0.2617 + 5825TIP3 H240035 4.470 0.372 9.107 0.0139 -0.4160 -0.0531 + 5826TIP3 OH240036 5.199 2.552 10.093 0.2599 0.6041 -0.3186 + 5826TIP3 H140037 5.156 2.538 10.009 -0.1187 0.3616 -0.0847 + 5826TIP3 H240038 5.186 2.645 10.112 1.1529 0.8766 -0.9698 + 5827TIP3 OH240039 3.232 4.591 7.892 -0.0562 -1.4454 -0.5296 + 5827TIP3 H140040 3.288 4.583 7.815 -1.6965 1.8745 -2.2850 + 5827TIP3 H240041 3.208 4.684 7.894 -3.1574 -2.1611 1.7997 + 5828TIP3 OH240042 6.700 3.198 3.014 -0.7793 -0.0770 0.0167 + 5828TIP3 H140043 6.727 3.130 3.076 -0.9574 0.7524 1.0294 + 5828TIP3 H240044 6.618 3.231 3.050 -1.8559 -0.8083 -1.6442 + 5829TIP3 OH240045 6.412 0.967 8.337 -0.0468 0.5559 0.3775 + 5829TIP3 H140046 6.371 1.053 8.329 -1.3729 -0.2314 -2.2916 + 5829TIP3 H240047 6.388 0.921 8.257 -0.1085 -2.6461 2.0871 + 5830TIP3 OH240048 3.274 0.954 1.816 -0.2757 -0.4391 0.4506 + 5830TIP3 H140049 3.339 0.955 1.746 -1.3368 0.2996 -0.5537 + 5830TIP3 H240050 3.291 0.872 1.863 0.2390 -1.1238 -0.8806 + 5831TIP3 OH240051 6.513 1.481 0.322 1.1219 0.7107 0.3684 + 5831TIP3 H140052 6.422 1.502 0.301 1.1169 1.2950 0.9697 + 5831TIP3 H240053 6.532 1.403 0.269 0.0941 0.2382 0.6745 + 5832TIP3 OH240054 2.902 2.208 7.216 0.0955 -0.6117 -0.0708 + 5832TIP3 H140055 2.919 2.188 7.124 2.5678 1.4092 -0.1556 + 5832TIP3 H240056 2.870 2.298 7.215 -0.8432 -0.9079 1.0175 + 5833TIP3 OH240057 3.782 3.039 0.503 0.6675 -0.0801 0.3276 + 5833TIP3 H140058 3.792 3.124 0.461 2.9607 -1.0746 -1.3628 + 5833TIP3 H240059 3.847 3.041 0.574 1.7527 -0.8632 -0.6034 + 5834TIP3 OH240060 5.208 0.955 0.001 0.0787 -0.2108 0.5413 + 5834TIP3 H140061 5.191 1.048 -0.010 0.2642 -0.4137 -2.0052 + 5834TIP3 H240062 5.221 0.922 -0.088 -1.2081 -2.9138 1.2351 + 5835TIP3 OH240063 6.699 4.374 10.048 0.6553 0.1151 -0.2006 + 5835TIP3 H140064 6.695 4.280 10.029 -0.7780 -0.2404 1.6373 + 5835TIP3 H240065 6.630 4.412 9.994 -0.2971 -0.2376 0.7331 + 5836TIP3 OH240066 3.558 0.282 8.667 -0.2128 0.0609 -0.0525 + 5836TIP3 H140067 3.584 0.303 8.577 0.1393 -0.5078 -0.0847 + 5836TIP3 H240068 3.463 0.273 8.663 -0.4046 1.7557 -0.0147 + 5837TIP3 OH240069 4.325 2.747 8.418 0.2603 0.2194 0.1769 + 5837TIP3 H140070 4.377 2.827 8.411 1.1042 -0.2647 0.7543 + 5837TIP3 H240071 4.366 2.698 8.488 0.0725 -0.9738 -0.5255 + 5838TIP3 OH240072 6.402 0.059 9.370 0.3365 -0.4708 0.6800 + 5838TIP3 H140073 6.494 0.082 9.373 0.1578 0.4697 -0.4398 + 5838TIP3 H240074 6.357 0.141 9.351 -0.9890 -0.3937 3.5274 + 5839TIP3 OH240075 4.576 0.115 10.049 0.2438 -0.2755 -0.0641 + 5839TIP3 H140076 4.508 0.105 10.116 0.0078 1.8336 0.0688 + 5839TIP3 H240077 4.623 0.032 10.050 -1.1062 -1.0712 1.2065 + 5840TIP3 OH240078 1.486 3.605 7.430 0.6025 -0.1068 0.1137 + 5840TIP3 H140079 1.408 3.660 7.439 -0.7849 -2.0072 0.1022 + 5840TIP3 H240080 1.552 3.648 7.485 0.2336 2.6261 -1.3712 + 5841TIP3 OH240081 2.966 0.581 7.550 -0.4694 0.8747 0.6356 + 5841TIP3 H140082 2.931 0.638 7.481 0.9279 0.8041 -0.1560 + 5841TIP3 H240083 3.037 0.532 7.508 -1.0000 -0.7683 1.5528 + 5842TIP3 OH240084 1.435 4.675 1.673 -0.4758 -0.0520 -0.5829 + 5842TIP3 H140085 1.392 4.630 1.601 -1.3721 1.8952 -1.3390 + 5842TIP3 H240086 1.527 4.681 1.645 -0.7888 0.5804 -1.5420 + 5843TIP3 OH240087 2.582 3.195 7.288 0.3723 -0.2332 -0.3946 + 5843TIP3 H140088 2.599 3.101 7.299 0.5730 -0.2626 -0.9383 + 5843TIP3 H240089 2.525 3.217 7.361 0.8156 -0.6477 0.0848 + 5844TIP3 OH240090 7.272 7.122 1.837 0.3982 0.3011 0.3084 + 5844TIP3 H140091 7.201 7.174 1.799 -0.4263 -0.6853 0.4369 + 5844TIP3 H240092 7.344 7.132 1.775 -0.9745 -1.4353 -1.7747 + 5845TIP3 OH240093 2.860 6.182 0.473 0.3255 0.0564 -0.3981 + 5845TIP3 H140094 2.889 6.112 0.532 0.4304 1.5317 1.3789 + 5845TIP3 H240095 2.802 6.138 0.411 1.5890 -1.8782 -0.2993 + 5846TIP3 OH240096 2.480 2.411 8.278 0.2059 0.3081 0.2779 + 5846TIP3 H140097 2.491 2.411 8.374 -2.1967 0.6425 0.6109 + 5846TIP3 H240098 2.555 2.361 8.246 2.7277 2.5885 2.0720 + 5847TIP3 OH240099 1.541 2.096 9.425 0.6302 0.1468 0.2664 + 5847TIP3 H140100 1.620 2.132 9.385 2.0781 -1.6316 1.3713 + 5847TIP3 H240101 1.562 2.090 9.518 -2.0080 2.5620 1.1646 + 5848TIP3 OH240102 1.348 1.179 1.145 -0.4841 0.0072 -0.1095 + 5848TIP3 H140103 1.261 1.217 1.160 -0.6495 0.1320 -1.3194 + 5848TIP3 H240104 1.401 1.253 1.116 0.5289 0.3131 2.2763 + 5849TIP3 OH240105 4.960 5.344 1.899 -0.4888 0.4779 -0.4639 + 5849TIP3 H140106 5.017 5.283 1.946 -0.8847 2.2994 2.6731 + 5849TIP3 H240107 4.873 5.329 1.937 -0.8898 1.8678 -0.7664 + 5850TIP3 OH240108 6.405 5.372 2.827 -0.1898 -0.2801 -0.0731 + 5850TIP3 H140109 6.313 5.388 2.849 0.4356 2.3539 1.0617 + 5850TIP3 H240110 6.402 5.309 2.756 -3.0305 1.5226 -1.7636 + 5851TIP3 OH240111 5.148 4.647 6.950 -0.2262 -0.1149 -0.0693 + 5851TIP3 H140112 5.222 4.693 6.991 0.2317 0.6809 -1.7214 + 5851TIP3 H240113 5.189 4.580 6.896 -0.7621 -0.2437 -0.3190 + 5852TIP3 OH240114 1.788 3.999 2.459 0.5855 0.4514 0.3886 + 5852TIP3 H140115 1.874 3.993 2.500 1.6778 -2.5212 -1.9547 + 5852TIP3 H240116 1.803 4.055 2.382 -0.0118 1.1926 0.7953 + 5853TIP3 OH240117 6.978 5.414 3.325 -0.0195 0.0364 0.0036 + 5853TIP3 H140118 6.926 5.348 3.278 0.6494 -0.3081 -0.2764 + 5853TIP3 H240119 6.931 5.428 3.407 -1.5091 1.0564 -0.9874 + 5854TIP3 OH240120 4.442 0.116 7.391 -0.2649 -0.1482 -0.2708 + 5854TIP3 H140121 4.380 0.044 7.380 -0.2504 -0.1613 -0.2658 + 5854TIP3 H240122 4.496 0.113 7.312 -0.1451 -0.2578 -0.1841 + 5855TIP3 OH240123 2.726 1.216 0.963 -0.0165 0.1692 0.6742 + 5855TIP3 H140124 2.769 1.296 0.935 -1.0444 0.7977 0.8289 + 5855TIP3 H240125 2.769 1.146 0.914 1.8607 0.6325 1.5832 + 5856TIP3 OH240126 6.025 7.537 8.600 -0.2106 -0.0498 -0.0594 + 5856TIP3 H140127 5.989 7.626 8.592 0.0825 0.0364 -0.4383 + 5856TIP3 H240128 6.080 7.541 8.678 -0.7250 -0.0835 0.3132 + 5857TIP3 OH240129 4.720 3.834 7.330 0.0910 0.1059 -0.1126 + 5857TIP3 H140130 4.807 3.832 7.289 0.3321 0.5733 0.3594 + 5857TIP3 H240131 4.659 3.828 7.257 0.5207 0.5293 -0.5148 + 5858TIP3 OH240132 4.640 2.379 8.072 0.1861 0.3262 -0.0162 + 5858TIP3 H140133 4.672 2.451 8.127 -0.5940 0.8200 -0.1948 + 5858TIP3 H240134 4.585 2.422 8.006 -1.0194 -0.5172 0.4073 + 5859TIP3 OH240135 1.933 7.059 9.053 0.2829 0.6293 -0.2083 + 5859TIP3 H140136 2.001 7.033 9.115 0.0031 1.6353 0.5489 + 5859TIP3 H240137 1.968 7.035 8.968 0.7748 -0.5756 0.3105 + 5860TIP3 OH240138 0.983 7.057 9.130 -0.5213 -0.2835 -0.5754 + 5860TIP3 H140139 0.993 6.991 9.198 0.9633 0.4315 -0.0521 + 5860TIP3 H240140 1.068 7.102 9.128 -1.3820 1.3857 -1.1246 + 5861TIP3 OH240141 2.885 7.150 0.936 -0.7435 0.5507 -0.1568 + 5861TIP3 H140142 2.841 7.107 1.009 0.3872 -1.0198 -0.3479 + 5861TIP3 H240143 2.965 7.099 0.923 1.0042 3.0890 -0.0046 + 5862TIP3 OH240144 7.322 4.344 7.194 0.4667 -0.2767 0.2424 + 5862TIP3 H140145 7.408 4.385 7.205 0.7394 0.3312 -3.1303 + 5862TIP3 H240146 7.336 4.252 7.219 2.0681 -0.1519 -0.1056 + 5863TIP3 OH240147 5.148 7.249 8.591 -0.2220 0.0955 0.0329 + 5863TIP3 H140148 5.208 7.190 8.636 1.2688 0.3983 -1.4681 + 5863TIP3 H240149 5.140 7.324 8.650 -3.0319 -1.8710 2.5276 + 5864TIP3 OH240150 2.094 5.909 7.157 -0.5202 -0.3071 -0.6026 + 5864TIP3 H140151 2.162 5.905 7.090 1.5540 -0.8436 1.4000 + 5864TIP3 H240152 2.142 5.920 7.239 -2.8988 -0.3507 0.8835 + 5865TIP3 OH240153 1.452 3.565 9.085 -0.5541 -0.6160 0.0359 + 5865TIP3 H140154 1.386 3.633 9.098 1.4722 1.2701 1.1299 + 5865TIP3 H240155 1.483 3.579 8.996 -0.9245 -0.8847 -0.1406 + 5866TIP3 OH240156 3.560 0.489 9.851 -0.8987 0.2676 0.2687 + 5866TIP3 H140157 3.619 0.563 9.838 0.6454 -0.8790 0.4732 + 5866TIP3 H240158 3.476 0.529 9.875 0.2551 1.9079 1.7714 + 5867TIP3 OH240159 5.306 1.943 8.074 -0.0787 0.0698 0.4063 + 5867TIP3 H140160 5.322 2.022 8.024 -0.3636 -0.1756 -0.0797 + 5867TIP3 H240161 5.245 1.970 8.142 -1.9126 -0.1745 -1.0616 + 5868TIP3 OH240162 5.695 4.252 8.281 -0.4624 0.2085 -0.2575 + 5868TIP3 H140163 5.712 4.172 8.331 -1.0749 0.3060 0.1278 + 5868TIP3 H240164 5.613 4.286 8.319 0.5684 1.8353 0.6389 + 5869TIP3 OH240165 3.599 3.634 7.356 -0.0024 0.4733 -0.1451 + 5869TIP3 H140166 3.691 3.637 7.383 -0.3829 1.5794 1.1159 + 5869TIP3 H240167 3.602 3.643 7.260 1.2225 -0.3777 -0.2108 + 5870TIP3 OH240168 2.489 2.308 7.621 0.0254 -0.6661 0.4601 + 5870TIP3 H140169 2.397 2.325 7.640 0.4310 0.7156 1.3579 + 5870TIP3 H240170 2.488 2.232 7.562 -1.7345 -0.0133 -0.4179 + 5871TIP3 OH240171 2.160 1.172 1.188 -0.2418 -0.7179 0.0394 + 5871TIP3 H140172 2.254 1.185 1.174 -0.0797 0.1133 1.5752 + 5871TIP3 H240173 2.153 1.082 1.222 -0.1487 -1.1752 -1.1225 + 5872TIP3 OH240174 2.764 3.763 0.146 0.3478 -0.3993 0.7071 + 5872TIP3 H140175 2.814 3.782 0.225 4.7606 -2.3751 -1.2784 + 5872TIP3 H240176 2.700 3.697 0.173 1.0657 -0.3132 2.7904 + 5873TIP3 OH240177 7.305 2.321 1.336 -0.2254 -0.3674 -0.0071 + 5873TIP3 H140178 7.300 2.233 1.374 -2.0754 -0.7442 -1.0235 + 5873TIP3 H240179 7.306 2.379 1.412 -0.6835 -1.2050 0.6656 + 5874TIP3 OH240180 6.723 0.820 9.987 0.3804 0.0453 0.1780 + 5874TIP3 H140181 6.657 0.883 9.958 -0.3862 -1.2149 -0.9308 + 5874TIP3 H240182 6.807 0.863 9.969 -0.1230 0.6922 -0.7030 + 5875TIP3 OH240183 7.051 3.605 2.988 -0.7107 -0.3205 0.7661 + 5875TIP3 H140184 6.983 3.557 3.035 -0.8563 -1.6565 -0.7081 + 5875TIP3 H240185 7.122 3.542 2.977 0.0876 0.5416 0.8119 + 5876TIP3 OH240186 3.507 6.503 7.664 0.1263 -0.4068 -0.3562 + 5876TIP3 H140187 3.520 6.524 7.572 -0.1963 -0.8457 -0.5070 + 5876TIP3 H240188 3.575 6.439 7.684 0.1373 -0.3833 -0.3193 + 5877TIP3 OH240189 1.344 5.300 9.243 0.0754 0.1210 -0.0921 + 5877TIP3 H140190 1.438 5.296 9.225 0.1898 1.2052 0.2087 + 5877TIP3 H240191 1.305 5.329 9.161 0.0617 0.2563 -0.0373 + 5878TIP3 OH240192 5.966 2.553 2.800 0.3719 -0.6443 0.5884 + 5878TIP3 H140193 5.883 2.532 2.843 -1.9423 2.7548 -1.7567 + 5878TIP3 H240194 6.001 2.626 2.849 1.2113 -1.0613 0.6277 + 5879TIP3 OH240195 0.419 0.140 1.944 -0.3599 0.3525 -0.0018 + 5879TIP3 H140196 0.325 0.130 1.956 -0.1542 0.0225 1.5668 + 5879TIP3 H240197 0.454 0.145 2.033 0.7449 4.2140 -0.4572 + 5880TIP3 OH240198 7.491 6.310 2.392 -0.3185 0.0138 -0.6013 + 5880TIP3 H140199 7.487 6.345 2.303 0.8280 -2.9789 -1.9588 + 5880TIP3 H240200 7.401 6.286 2.413 -0.5817 0.6524 -0.9824 + 5881TIP3 OH240201 1.590 2.247 6.865 0.1685 0.1702 -0.5023 + 5881TIP3 H140202 1.607 2.340 6.879 -1.0583 0.2178 0.8170 + 5881TIP3 H240203 1.595 2.207 6.952 -3.5054 -0.2480 -0.3183 + 5882TIP3 OH240204 0.668 4.512 9.212 0.1155 -0.0042 0.5015 + 5882TIP3 H140205 0.700 4.468 9.290 0.1926 0.5518 0.7828 + 5882TIP3 H240206 0.693 4.454 9.140 0.0042 -0.5368 0.8904 + 5883TIP3 OH240207 0.805 2.948 8.657 0.1293 -0.2507 -0.0739 + 5883TIP3 H140208 0.790 2.890 8.732 -0.8481 1.9623 1.5509 + 5883TIP3 H240209 0.719 2.958 8.617 0.3612 -0.2110 -0.5691 + 5884TIP3 OH240210 0.462 0.512 8.984 0.0357 0.6227 0.1432 + 5884TIP3 H140211 0.388 0.551 9.031 -0.6617 -0.5587 0.0563 + 5884TIP3 H240212 0.443 0.418 8.983 0.9374 0.4336 -0.9403 + 5885TIP3 OH240213 5.068 5.291 1.215 -0.6605 -0.0591 0.2555 + 5885TIP3 H140214 5.148 5.239 1.204 -0.6935 -0.2219 0.7815 + 5885TIP3 H240215 5.008 5.233 1.261 -0.6840 0.4589 0.8960 + 5886TIP3 OH240216 3.069 6.321 1.155 0.0393 -0.5622 -0.0829 + 5886TIP3 H140217 3.048 6.412 1.131 1.1580 -0.6656 -1.6271 + 5886TIP3 H240218 3.017 6.268 1.095 1.2386 -0.8719 -0.8857 + 5887TIP3 OH240219 3.981 5.018 9.910 0.4317 0.5644 0.5074 + 5887TIP3 H140220 3.918 4.967 9.961 -0.4490 -0.3324 -1.3490 + 5887TIP3 H240221 3.955 5.109 9.923 0.3382 0.3741 1.7542 + 5888TIP3 OH240222 2.909 2.781 1.276 0.0853 0.0021 -0.4355 + 5888TIP3 H140223 2.818 2.762 1.256 -0.3230 0.9771 0.4026 + 5888TIP3 H240224 2.916 2.876 1.265 1.0542 -0.0880 -0.6918 + 5889TIP3 OH240225 4.192 4.081 0.462 0.3473 -0.0429 0.1682 + 5889TIP3 H140226 4.140 4.049 0.536 -1.5635 -0.3326 -1.2296 + 5889TIP3 H240227 4.183 4.176 0.466 -1.5773 -0.1419 -0.8961 + 5890TIP3 OH240228 6.508 2.995 1.503 0.0143 0.7526 0.2877 + 5890TIP3 H140229 6.541 2.983 1.414 -0.8520 -0.1564 0.0742 + 5890TIP3 H240230 6.534 2.915 1.549 -0.3136 0.8302 0.6073 + 5891TIP3 OH240231 4.540 5.951 9.054 -0.3428 -0.5019 0.8094 + 5891TIP3 H140232 4.452 5.980 9.081 0.1187 2.8394 -0.7140 + 5891TIP3 H240233 4.599 5.997 9.113 0.4988 3.6419 -2.7296 + 5892TIP3 OH240234 7.065 7.330 7.588 0.2773 -0.0286 -0.0420 + 5892TIP3 H140235 7.122 7.301 7.517 2.0581 1.3087 0.7782 + 5892TIP3 H240236 6.987 7.275 7.579 1.7570 -2.1094 -1.0607 + 5893TIP3 OH240237 6.492 2.783 7.687 0.5254 0.2370 0.5242 + 5893TIP3 H140238 6.415 2.747 7.644 0.8430 0.6398 -0.4281 + 5893TIP3 H240239 6.458 2.843 7.753 0.0058 -1.3585 1.7379 + 5894TIP3 OH240240 6.420 3.356 9.758 -0.4772 -0.3353 0.7069 + 5894TIP3 H140241 6.477 3.361 9.682 -2.7720 -1.7873 -1.2686 + 5894TIP3 H240242 6.374 3.440 9.760 -0.8002 -0.4904 0.1158 + 5895TIP3 OH240243 2.343 5.365 0.096 -0.9122 0.0784 0.2935 + 5895TIP3 H140244 2.393 5.322 0.166 -0.5442 0.4298 0.2471 + 5895TIP3 H240245 2.254 5.329 0.105 -0.5249 -0.9987 -0.0033 + 5896TIP3 OH240246 4.388 3.691 1.664 0.0512 -0.6267 -0.1673 + 5896TIP3 H140247 4.472 3.655 1.693 1.1901 1.1999 -1.0576 + 5896TIP3 H240248 4.352 3.624 1.606 -0.5739 -2.7502 2.4661 + 5897TIP3 OH240249 7.178 7.095 0.370 -0.4106 -0.6329 0.1971 + 5897TIP3 H140250 7.236 7.122 0.298 -0.5297 -0.3221 0.2160 + 5897TIP3 H240251 7.090 7.114 0.339 -0.4209 0.3065 0.7496 + 5898TIP3 OH240252 7.513 1.734 2.261 -0.0335 -0.0301 -0.9108 + 5898TIP3 H140253 7.563 1.729 2.179 1.3851 0.0243 -0.0780 + 5898TIP3 H240254 7.578 1.753 2.328 -0.9817 -1.2195 0.4191 + 5899TIP3 OH240255 5.631 4.541 9.533 -0.1410 -1.1257 -0.0204 + 5899TIP3 H140256 5.559 4.479 9.546 -0.1615 -0.7365 1.9487 + 5899TIP3 H240257 5.595 4.626 9.557 0.6665 -0.7528 -0.0821 + 5900TIP3 OH240258 4.979 1.381 7.319 -0.1600 -0.7285 -0.0959 + 5900TIP3 H140259 4.994 1.415 7.230 0.9800 1.3438 0.8175 + 5900TIP3 H240260 4.988 1.286 7.309 -3.9717 -1.0454 -2.8816 + 5901TIP3 OH240261 6.667 5.070 2.160 -0.0618 0.0094 -0.0026 + 5901TIP3 H140262 6.732 5.021 2.110 -0.6379 -0.6751 -0.0978 + 5901TIP3 H240263 6.717 5.114 2.228 0.4765 -0.6923 0.0676 + 5902TIP3 OH240264 6.665 2.709 2.433 -0.6646 0.6463 0.2974 + 5902TIP3 H140265 6.583 2.709 2.482 0.0690 -0.7729 1.6394 + 5902TIP3 H240266 6.728 2.751 2.492 0.3000 -1.3355 0.7711 + 5903TIP3 OH240267 6.407 3.419 2.882 -0.4122 -0.3775 -0.1799 + 5903TIP3 H140268 6.431 3.358 2.952 -0.1827 -0.8611 -0.6735 + 5903TIP3 H240269 6.450 3.501 2.906 0.9644 -0.9695 -0.5493 + 5904TIP3 OH240270 6.065 4.987 1.919 0.3211 1.1712 0.1258 + 5904TIP3 H140271 6.135 5.036 1.875 1.4845 0.3909 1.0509 + 5904TIP3 H240272 6.005 4.964 1.848 0.4930 2.6533 -0.5500 + 5905TIP3 OH240273 3.467 1.460 0.160 0.2601 -0.3743 0.8985 + 5905TIP3 H140274 3.557 1.469 0.129 0.6995 -2.3485 1.5228 + 5905TIP3 H240275 3.467 1.381 0.214 -1.7557 -0.1726 1.2715 + 5906TIP3 OH240276 5.392 1.005 0.718 -0.0962 0.0253 -0.0532 + 5906TIP3 H140277 5.391 0.988 0.623 -0.3319 0.0771 -0.0599 + 5906TIP3 H240278 5.302 0.989 0.746 0.0562 -0.3509 0.2261 + 5907TIP3 OH240279 5.307 1.390 1.320 -0.0931 -0.8741 -0.6005 + 5907TIP3 H140280 5.298 1.385 1.416 0.9110 1.7022 -0.2795 + 5907TIP3 H240281 5.373 1.324 1.299 1.1812 -0.1270 0.8052 + 5908TIP3 OH240282 2.299 2.776 7.837 -0.2501 0.3639 0.0653 + 5908TIP3 H140283 2.351 2.855 7.834 1.2859 -0.5569 0.8785 + 5908TIP3 H240284 2.296 2.744 7.747 -1.1818 1.4945 -0.3266 + 5909TIP3 OH240285 6.319 2.051 2.625 0.0989 0.4992 0.0697 + 5909TIP3 H140286 6.349 2.051 2.716 -1.8815 1.6972 0.7967 + 5909TIP3 H240287 6.345 2.137 2.592 0.6957 0.1169 -0.4730 + 5910TIP3 OH240288 2.477 6.004 0.518 0.0448 -0.4341 0.3466 + 5910TIP3 H140289 2.515 5.929 0.563 -1.2933 -0.3361 1.7363 + 5910TIP3 H240290 2.456 6.066 0.588 -3.3871 -0.8416 -0.1162 + 5911TIP3 OH240291 3.168 3.556 2.554 -0.8452 0.2334 -0.0250 + 5911TIP3 H140292 3.194 3.605 2.632 -1.0013 1.0343 -0.4712 + 5911TIP3 H240293 3.118 3.481 2.589 -0.1360 0.0769 0.6888 + 5912TIP3 OH240294 3.130 2.615 7.543 -0.2180 0.2604 0.5189 + 5912TIP3 H140295 3.087 2.680 7.598 -1.4109 -0.1289 0.0945 + 5912TIP3 H240296 3.080 2.615 7.462 0.2800 -0.5836 0.1899 + 5913TIP3 OH240297 6.465 5.625 8.521 -0.3242 -0.4128 0.1382 + 5913TIP3 H140298 6.468 5.709 8.568 -0.6040 -0.6350 0.5642 + 5913TIP3 H240299 6.466 5.649 8.429 2.4820 -0.0084 0.1657 + 5914TIP3 OH240300 7.004 3.630 1.835 0.5395 0.1400 0.5473 + 5914TIP3 H140301 6.979 3.594 1.750 1.9170 0.5624 -0.0567 + 5914TIP3 H240302 6.926 3.678 1.864 0.1714 0.2825 -0.6425 + 5915TIP3 OH240303 6.911 1.002 2.589 -0.3947 -0.1226 -0.3507 + 5915TIP3 H140304 6.872 1.048 2.664 1.1920 1.4472 -0.4177 + 5915TIP3 H240305 6.875 1.047 2.513 0.8458 0.7834 -0.4252 + 5916TIP3 OH240306 5.490 2.402 1.504 -0.4461 0.0551 0.1725 + 5916TIP3 H140307 5.563 2.463 1.519 -1.2281 0.7863 1.1088 + 5916TIP3 H240308 5.412 2.456 1.516 -1.1802 -0.4079 -2.0206 + 5917TIP3 OH240309 1.654 3.292 8.241 0.1697 -0.1579 0.1991 + 5917TIP3 H140310 1.681 3.212 8.285 0.1016 -0.6111 -0.5822 + 5917TIP3 H240311 1.584 3.327 8.296 1.2207 0.1953 1.3826 + 5918TIP3 OH240312 4.325 3.545 8.352 -0.1882 -0.1413 -0.6189 + 5918TIP3 H140313 4.378 3.593 8.289 -0.4222 -2.3411 -2.6614 + 5918TIP3 H240314 4.247 3.519 8.303 -0.7821 -1.2554 0.8304 + 5919TIP3 OH240315 1.967 5.696 8.056 -0.0837 0.1207 0.0686 + 5919TIP3 H140316 1.977 5.761 7.987 -0.2252 1.9839 1.6802 + 5919TIP3 H240317 1.873 5.678 8.058 -0.3766 1.5049 0.9104 + 5920TIP3 OH240318 3.701 0.770 1.703 -0.1898 0.4038 0.4351 + 5920TIP3 H140319 3.722 0.863 1.701 -2.7890 1.0809 0.9526 + 5920TIP3 H240320 3.708 0.746 1.796 -2.2059 0.8442 0.7498 + 5921TIP3 OH240321 4.175 2.679 2.017 0.1556 0.0807 0.6076 + 5921TIP3 H140322 4.112 2.624 2.064 -0.3703 -0.5775 -0.7855 + 5921TIP3 H240323 4.203 2.625 1.943 1.3854 0.8574 0.4892 + 5922TIP3 OH240324 4.555 2.824 0.546 0.0920 -0.5335 -0.1043 + 5922TIP3 H140325 4.604 2.903 0.523 -0.1540 0.0678 1.3319 + 5922TIP3 H240326 4.558 2.770 0.467 0.6001 0.7356 -0.9879 + 5923TIP3 OH240327 6.628 1.624 2.683 -0.0516 -0.0162 -0.2248 + 5923TIP3 H140328 6.580 1.582 2.612 -1.8468 0.4704 0.6211 + 5923TIP3 H240329 6.652 1.552 2.742 -1.5132 -0.1139 0.3089 + 5924TIP3 OH240330 7.274 1.618 10.097 0.0287 0.2509 -0.8514 + 5924TIP3 H140331 7.324 1.688 10.140 -1.6248 -0.1137 1.9253 + 5924TIP3 H240332 7.183 1.643 10.110 -0.7059 -2.9812 1.5085 + 5925TIP3 OH240333 5.218 5.298 0.726 -0.2247 -0.6533 -0.6466 + 5925TIP3 H140334 5.253 5.388 0.729 -0.3405 -0.6390 0.7170 + 5925TIP3 H240335 5.125 5.308 0.747 -0.3335 -1.0465 -0.9499 + 5926TIP3 OH240336 3.626 1.826 0.892 0.0054 -0.1382 -0.2079 + 5926TIP3 H140337 3.541 1.842 0.850 -0.1909 -0.1872 0.1695 + 5926TIP3 H240338 3.677 1.904 0.872 -0.3322 0.1570 0.0736 + 5927TIP3 OH240339 6.600 0.406 7.426 0.3844 -0.0778 -0.0367 + 5927TIP3 H140340 6.666 0.450 7.372 0.8718 -0.6252 0.1002 + 5927TIP3 H240341 6.547 0.356 7.364 1.2367 -1.0816 0.0234 + 5928TIP3 OH240342 6.048 6.343 1.479 0.2040 -0.1661 0.0878 + 5928TIP3 H140343 6.117 6.315 1.539 1.4261 0.2199 -1.0917 + 5928TIP3 H240344 5.969 6.301 1.512 0.6723 0.6273 2.4097 + 5929TIP3 OH240345 0.852 7.194 0.182 0.1727 -0.5260 0.6164 + 5929TIP3 H140346 0.823 7.149 0.103 -1.0133 1.4519 -0.1692 + 5929TIP3 H240347 0.947 7.181 0.183 0.4099 0.3434 -1.8364 + 5930TIP3 OH240348 6.554 6.243 1.955 0.2453 0.2687 -0.6007 + 5930TIP3 H140349 6.495 6.173 1.927 0.8692 0.4698 -2.6251 + 5930TIP3 H240350 6.497 6.309 1.993 -0.4034 -1.1311 1.0009 + 5931TIP3 OH240351 6.138 4.776 9.967 0.4464 -0.1383 -0.3707 + 5931TIP3 H140352 6.212 4.831 9.941 1.1986 -0.2674 1.3590 + 5931TIP3 H240353 6.095 4.826 10.036 0.7508 -1.3823 0.7627 + 5932TIP3 OH240354 5.912 2.086 9.595 0.4758 0.0442 1.0207 + 5932TIP3 H140355 5.945 2.064 9.683 1.6928 2.0061 1.1124 + 5932TIP3 H240356 5.990 2.110 9.546 -0.4041 0.7504 -0.0648 + 5933TIP3 OH240357 5.024 2.057 0.260 -0.0388 0.2811 0.3496 + 5933TIP3 H140358 4.970 2.048 0.182 -1.8412 1.4791 1.3700 + 5933TIP3 H240359 5.114 2.049 0.229 -0.7535 -0.9531 -1.5654 + 5934TIP3 OH240360 5.204 4.218 9.552 0.2095 1.0181 0.0156 + 5934TIP3 H140361 5.132 4.204 9.490 0.2251 -1.5644 0.5019 + 5934TIP3 H240362 5.162 4.260 9.627 -0.1660 2.3708 -0.8984 + 5935TIP3 OH240363 6.898 4.005 2.510 -0.7458 0.6879 -0.2430 + 5935TIP3 H140364 6.828 3.985 2.447 -1.8549 -2.6992 1.7693 + 5935TIP3 H240365 6.897 3.930 2.570 2.4972 2.1062 1.8124 + 5936TIP3 OH240366 1.049 6.884 1.290 0.2305 0.4137 0.4360 + 5936TIP3 H140367 1.045 6.791 1.314 -0.8087 0.3124 -0.0573 + 5936TIP3 H240368 1.050 6.929 1.374 0.5153 -0.0393 0.6825 + 5937TIP3 OH240369 4.725 1.981 0.287 0.0820 -0.4021 0.0760 + 5937TIP3 H140370 4.701 1.950 0.200 -0.4521 -0.6990 0.3218 + 5937TIP3 H240371 4.745 2.074 0.274 -1.5934 -0.0289 -0.0998 + 5938TIP3 OH240372 6.012 4.473 7.798 -0.0241 0.1558 0.3433 + 5938TIP3 H140373 6.006 4.569 7.801 1.1751 0.3126 -1.1196 + 5938TIP3 H240374 6.040 4.454 7.709 -1.5577 -1.6702 0.1936 + 5939TIP3 OH240375 2.101 2.566 7.890 0.6039 0.3099 0.0832 + 5939TIP3 H140376 2.134 2.655 7.882 0.0622 0.7273 1.9830 + 5939TIP3 H240377 2.179 2.511 7.891 0.9972 0.8579 0.0179 + 5940TIP3 OH240378 4.178 3.182 8.268 0.5827 0.1823 -0.4449 + 5940TIP3 H140379 4.248 3.123 8.240 1.4991 0.5573 0.9155 + 5940TIP3 H240380 4.156 3.151 8.356 1.6798 2.3335 0.6542 + 5941TIP3 OH240381 4.980 6.040 8.398 0.3130 0.5750 -0.8048 + 5941TIP3 H140382 4.942 5.977 8.459 0.6768 0.8487 -0.2830 + 5941TIP3 H240383 4.927 6.032 8.319 -0.0615 0.0937 -0.5113 + 5942TIP3 OH240384 4.842 5.232 7.331 0.3604 0.1753 -0.7160 + 5942TIP3 H140385 4.827 5.322 7.361 0.7249 -0.4161 1.3786 + 5942TIP3 H240386 4.919 5.238 7.275 1.1892 0.9896 0.4744 + 5943TIP3 OH240387 1.709 6.122 6.804 0.4566 -0.1316 -0.2157 + 5943TIP3 H140388 1.631 6.076 6.775 0.8148 0.2993 -1.9687 + 5943TIP3 H240389 1.678 6.183 6.871 -0.9253 0.7460 -1.5687 + 5944TIP3 OH240390 3.821 2.522 9.958 0.4791 -0.1664 -0.0681 + 5944TIP3 H140391 3.746 2.569 9.924 0.6720 0.1048 -0.1231 + 5944TIP3 H240392 3.814 2.434 9.921 -0.6048 -0.5911 1.0814 + 5945TIP3 OH240393 3.687 4.081 9.547 -0.4438 -0.0599 -0.1687 + 5945TIP3 H140394 3.669 4.069 9.454 1.0209 -1.4463 -0.3122 + 5945TIP3 H240395 3.764 4.137 9.550 -0.6437 0.1992 0.2164 + 5946TIP3 OH240396 4.203 6.261 7.544 -0.1444 0.1166 0.2351 + 5946TIP3 H140397 4.227 6.346 7.507 -1.2684 0.9339 1.3135 + 5946TIP3 H240398 4.220 6.270 7.637 1.5473 -1.5246 0.1533 + 5947TIP3 OH240399 3.101 3.263 10.037 0.0157 0.1671 -0.4950 + 5947TIP3 H140400 3.025 3.215 10.070 0.4792 0.1456 0.5865 + 5947TIP3 H240401 3.169 3.246 10.101 1.0110 0.0076 -1.5661 + 5948TIP3 OH240402 1.897 3.441 1.177 0.0298 -0.2539 0.3136 + 5948TIP3 H140403 1.813 3.448 1.131 -1.3491 -2.3449 2.2435 + 5948TIP3 H240404 1.888 3.499 1.252 -0.0393 -1.0307 0.9247 + 5949TIP3 OH240405 3.632 0.637 7.452 -0.0473 0.5540 0.5886 + 5949TIP3 H140406 3.649 0.553 7.410 0.4485 0.9862 -0.0934 + 5949TIP3 H240407 3.537 0.648 7.446 -0.0297 0.4031 -0.0255 + 5950TIP3 OH240408 2.729 2.456 0.463 0.2540 0.1183 -0.2952 + 5950TIP3 H140409 2.759 2.500 0.383 1.0940 -0.4746 -0.3201 + 5950TIP3 H240410 2.763 2.367 0.456 -0.1959 -0.1195 0.4348 + 5951TIP3 OH240411 2.233 4.623 7.030 0.7031 0.2410 0.6388 + 5951TIP3 H140412 2.325 4.649 7.027 1.2792 -1.5780 -2.8945 + 5951TIP3 H240413 2.189 4.680 6.968 0.1783 -1.0684 -0.2496 + 5952TIP3 OH240414 0.352 4.731 6.925 0.3886 0.0960 -0.1742 + 5952TIP3 H140415 0.395 4.667 6.869 -0.9280 -1.4909 0.5460 + 5952TIP3 H240416 0.259 4.708 6.921 0.2625 -0.4730 3.0473 + 5953TIP3 OH240417 6.946 3.971 0.918 -0.1546 -0.1845 -0.4250 + 5953TIP3 H140418 6.882 3.948 0.985 0.1582 -1.3720 -0.5074 + 5953TIP3 H240419 7.025 3.923 0.943 0.6965 1.2016 -0.3670 + 5954TIP3 OH240420 3.531 7.068 9.480 0.8472 -0.1696 0.1343 + 5954TIP3 H140421 3.479 7.124 9.538 2.1095 1.0078 0.1726 + 5954TIP3 H240422 3.610 7.118 9.462 1.2112 -1.1918 -1.3235 + 5955TIP3 OH240423 2.177 5.604 7.542 0.0240 0.5161 0.3766 + 5955TIP3 H140424 2.185 5.617 7.447 -0.6150 -2.5790 -0.2185 + 5955TIP3 H240425 2.085 5.581 7.555 0.2519 0.2962 1.6616 + 5956TIP3 OH240426 5.998 5.602 9.787 -0.4249 0.0793 -0.1233 + 5956TIP3 H140427 5.961 5.689 9.769 -0.7268 -0.3147 -1.4675 + 5956TIP3 H240428 6.040 5.576 9.705 0.3890 -0.7022 0.5233 + 5957TIP3 OH240429 7.349 5.075 1.043 -0.6107 -0.0157 0.4616 + 5957TIP3 H140430 7.406 5.075 1.119 0.0308 0.5551 -0.0006 + 5957TIP3 H240431 7.263 5.049 1.076 -0.1425 -0.6253 1.2143 + 5958TIP3 OH240432 4.594 3.655 8.637 -0.1495 0.2476 -0.0784 + 5958TIP3 H140433 4.517 3.699 8.673 1.2322 1.8430 1.0963 + 5958TIP3 H240434 4.653 3.644 8.712 0.6529 -1.2458 -0.8717 + 5959TIP3 OH240435 5.444 0.388 9.624 0.1702 -0.3859 -0.3095 + 5959TIP3 H140436 5.469 0.322 9.690 2.4061 1.1700 0.5121 + 5959TIP3 H240437 5.368 0.432 9.662 0.7006 -0.3155 0.7084 + 5960TIP3 OH240438 3.823 0.097 1.638 0.1442 -0.3306 0.2960 + 5960TIP3 H140439 3.798 0.162 1.573 3.7301 -2.0590 -3.2720 + 5960TIP3 H240440 3.760 0.026 1.627 0.5560 -0.4848 -1.1783 + 5961TIP3 OH240441 0.819 4.557 3.047 0.6756 -0.2085 -0.1339 + 5961TIP3 H140442 0.814 4.567 3.142 0.4864 2.2734 -0.3274 + 5961TIP3 H240443 0.737 4.595 3.015 1.4139 0.4264 -1.3446 + 5962TIP3 OH240444 2.728 1.401 2.879 0.8013 0.3724 -0.9027 + 5962TIP3 H140445 2.748 1.494 2.884 -0.9722 0.7668 -0.2872 + 5962TIP3 H240446 2.813 1.358 2.880 1.6600 1.8678 1.5851 + 5963TIP3 OH240447 4.491 6.452 2.657 0.0608 -0.3404 -0.7009 + 5963TIP3 H140448 4.421 6.476 2.717 -0.1938 0.7106 -1.3954 + 5963TIP3 H240449 4.568 6.444 2.713 -0.4117 -0.5428 -0.0704 + 5964TIP3 OH240450 1.561 5.287 8.981 0.2911 0.2123 -0.5286 + 5964TIP3 H140451 1.495 5.348 8.948 -0.7031 -0.5758 -0.0248 + 5964TIP3 H240452 1.568 5.220 8.913 -0.4837 -0.4723 0.0554 + 5965TIP3 OH240453 7.407 6.875 9.192 -0.1920 -0.4400 0.2720 + 5965TIP3 H140454 7.339 6.815 9.224 0.0798 -0.8960 0.0145 + 5965TIP3 H240455 7.488 6.823 9.195 -0.2278 -0.7045 -1.6461 + 5966TIP3 OH240456 6.899 5.138 1.553 0.1049 -0.2298 0.6815 + 5966TIP3 H140457 6.842 5.062 1.539 -0.2230 -0.2039 1.7586 + 5966TIP3 H240458 6.893 5.155 1.647 1.4041 0.1730 0.7051 + 5967TIP3 OH240459 6.475 3.389 9.007 0.2294 0.1049 0.1958 + 5967TIP3 H140460 6.399 3.445 8.990 -1.2037 -1.8888 -0.3517 + 5967TIP3 H240461 6.477 3.381 9.103 1.0123 1.7530 0.3548 + 5968TIP3 OH240462 3.370 5.584 0.314 0.3992 0.7500 0.2563 + 5968TIP3 H140463 3.425 5.575 0.392 -0.0409 -0.0314 0.4829 + 5968TIP3 H240464 3.380 5.500 0.268 -0.5935 0.6097 0.2906 + 5969TIP3 OH240465 3.483 0.426 1.507 0.2058 0.1204 -1.0370 + 5969TIP3 H140466 3.414 0.483 1.540 -0.1414 -1.5687 1.4785 + 5969TIP3 H240467 3.564 0.476 1.518 -0.1718 0.4784 0.3506 + 5970TIP3 OH240468 0.192 5.487 1.671 -0.1421 0.7646 0.5469 + 5970TIP3 H140469 0.148 5.521 1.593 -1.6701 0.4262 1.2302 + 5970TIP3 H240470 0.197 5.393 1.657 -0.3281 0.7145 0.8071 + 5971TIP3 OH240471 6.347 5.877 8.587 -0.4749 -0.7154 -0.1933 + 5971TIP3 H140472 6.358 5.972 8.592 1.9596 -0.8499 -1.4868 + 5971TIP3 H240473 6.303 5.862 8.503 -0.8178 -0.7512 -0.0100 + 5972TIP3 OH240474 4.766 3.727 0.874 0.2382 0.0470 0.4884 + 5972TIP3 H140475 4.734 3.799 0.819 -1.0813 0.0375 1.2175 + 5972TIP3 H240476 4.689 3.696 0.921 0.7974 -1.8188 0.2471 + 5973TIP3 OH240477 7.451 3.672 7.682 0.0423 0.0059 0.3792 + 5973TIP3 H140478 7.390 3.610 7.722 1.5947 0.6904 4.2863 + 5973TIP3 H240479 7.532 3.623 7.671 0.2299 0.3890 0.0362 + 5974TIP3 OH240480 3.672 3.040 8.852 -0.7319 -0.4913 -0.1953 + 5974TIP3 H140481 3.715 3.120 8.882 0.1036 -0.3075 -1.7679 + 5974TIP3 H240482 3.606 3.071 8.789 -4.5639 -0.5767 3.3415 + 5975TIP3 OH240483 0.211 2.577 8.498 0.0762 -0.6598 -0.4404 + 5975TIP3 H140484 0.138 2.620 8.542 -0.2167 -1.2971 -0.2984 + 5975TIP3 H240485 0.173 2.498 8.460 0.4143 -0.3442 -1.4715 + 5976TIP3 OH240486 5.040 0.348 7.046 0.0635 -0.3037 0.0856 + 5976TIP3 H140487 4.961 0.366 6.997 0.2006 -0.1673 -0.0866 + 5976TIP3 H240488 5.079 0.271 7.003 1.1242 0.8789 -1.1607 + 5977TIP3 OH240489 5.803 1.403 1.977 -0.7889 0.1432 0.2550 + 5977TIP3 H140490 5.806 1.374 1.886 -1.3799 -0.5325 0.4435 + 5977TIP3 H240491 5.721 1.452 1.984 -0.2970 1.0004 0.2011 + 5978TIP3 OH240492 1.825 4.719 2.349 -0.4550 -0.3926 0.2334 + 5978TIP3 H140493 1.840 4.721 2.444 2.0128 -1.0118 -0.0549 + 5978TIP3 H240494 1.889 4.781 2.314 -1.5017 0.0063 -1.0404 + 5979TIP3 OH240495 0.368 3.809 2.752 -0.4265 -0.2886 0.3935 + 5979TIP3 H140496 0.305 3.761 2.698 0.6735 -1.3485 0.0090 + 5979TIP3 H240497 0.329 3.810 2.840 -0.7252 -1.4665 0.2936 + 5980TIP3 OH240498 1.303 4.086 9.983 1.2714 0.2229 -0.1963 + 5980TIP3 H140499 1.397 4.081 9.965 0.9082 0.8757 -2.6479 + 5980TIP3 H240500 1.275 4.167 9.940 -0.2523 0.6463 1.4692 + 5981TIP3 OH240501 1.911 2.995 1.915 -0.3152 0.0873 -0.7593 + 5981TIP3 H140502 1.939 3.058 1.982 2.9684 -3.0522 1.2065 + 5981TIP3 H240503 1.823 2.969 1.941 1.0986 -1.5815 3.1061 + 5982TIP3 OH240504 3.088 3.090 8.992 0.7038 0.0988 -0.0602 + 5982TIP3 H140505 3.094 3.056 8.903 1.7621 1.4926 -0.5660 + 5982TIP3 H240506 3.079 3.185 8.980 -4.2262 0.0389 1.1940 + 5983TIP3 OH240507 0.330 4.777 8.028 -0.1303 0.2715 -0.0313 + 5983TIP3 H140508 0.282 4.852 8.061 -1.8828 -0.0749 -1.6031 + 5983TIP3 H240509 0.315 4.708 8.093 2.3093 1.4477 1.9368 + 5984TIP3 OH240510 1.847 1.867 8.449 0.2269 -0.7217 -0.7530 + 5984TIP3 H140511 1.811 1.949 8.414 -0.8654 -0.4110 0.9706 + 5984TIP3 H240512 1.824 1.802 8.383 1.6560 0.4106 -2.4526 + 5985TIP3 OH240513 0.049 2.435 2.613 0.2352 0.1546 -0.4327 + 5985TIP3 H140514 -0.023 2.468 2.667 2.0675 1.0885 1.6285 + 5985TIP3 H240515 0.050 2.341 2.630 0.1154 0.2835 0.3677 + 5986TIP3 OH240516 2.168 3.623 9.610 -0.1804 -0.6188 0.1419 + 5986TIP3 H140517 2.257 3.631 9.576 -0.4572 -0.9483 -0.6906 + 5986TIP3 H240518 2.179 3.587 9.698 0.4507 -1.7967 -0.4019 + 5987TIP3 OH240519 0.960 4.301 10.018 -0.1234 -0.5358 -0.5313 + 5987TIP3 H140520 1.033 4.304 9.957 0.9861 -0.8280 0.7275 + 5987TIP3 H240521 0.965 4.214 10.057 0.7555 0.4363 1.7180 + 5988TIP3 OH240522 4.329 3.060 2.103 0.0476 0.1348 0.2977 + 5988TIP3 H140523 4.263 3.029 2.165 -1.5277 1.8849 -0.4090 + 5988TIP3 H240524 4.354 2.981 2.054 -0.1307 -0.9009 1.8042 + 5989TIP3 OH240525 2.189 1.818 0.306 -0.5291 0.2495 0.3006 + 5989TIP3 H140526 2.161 1.845 0.219 -0.6654 0.1227 0.3066 + 5989TIP3 H240527 2.118 1.764 0.340 -0.1395 -0.3519 0.1828 + 5990TIP3 OH240528 1.022 7.212 1.616 -0.4561 -0.3402 -0.8328 + 5990TIP3 H140529 1.045 7.213 1.709 -2.7170 0.2819 -0.2314 + 5990TIP3 H240530 0.955 7.280 1.607 -0.7163 -0.7998 -2.8158 + 5991TIP3 OH240531 1.045 5.938 8.561 0.4005 -0.2259 -0.1393 + 5991TIP3 H140532 1.021 5.999 8.631 -2.4071 -2.3300 0.9306 + 5991TIP3 H240533 1.022 5.983 8.480 -3.0677 -0.2579 0.6814 + 5992TIP3 OH240534 3.614 3.875 8.352 0.2289 -0.4000 0.2770 + 5992TIP3 H140535 3.700 3.834 8.344 -0.8636 -2.5026 -2.0382 + 5992TIP3 H240536 3.552 3.802 8.351 -1.7796 1.1103 -2.6524 + 5993TIP3 OH240537 4.346 4.534 7.669 0.3935 0.2220 -0.0280 + 5993TIP3 H140538 4.269 4.498 7.625 0.7448 -0.5141 -0.0520 + 5993TIP3 H240539 4.310 4.593 7.735 -0.2822 -1.4237 1.1301 + 5994TIP3 OH240540 1.673 5.934 0.200 0.5000 -0.2703 -0.1192 + 5994TIP3 H140541 1.748 5.931 0.141 0.2550 1.1079 -0.5253 + 5994TIP3 H240542 1.598 5.913 0.145 0.5503 -1.6260 0.2817 + 5995TIP3 OH240543 2.071 6.820 9.975 -0.5190 0.0236 0.6217 + 5995TIP3 H140544 1.995 6.771 9.943 -0.0761 1.4518 -3.1683 + 5995TIP3 H240545 2.033 6.889 10.031 -1.6438 -1.1084 1.3288 + 5996TIP3 OH240546 2.505 0.517 8.141 -0.4839 -0.3954 0.1214 + 5996TIP3 H140547 2.510 0.602 8.097 0.7600 -0.0182 0.9183 + 5996TIP3 H240548 2.542 0.455 8.078 -1.6116 -0.4089 -0.5551 + 5997TIP3 OH240549 3.937 2.270 9.875 -0.6079 -0.4718 -0.1444 + 5997TIP3 H140550 3.996 2.302 9.943 0.6245 -1.7810 -0.5587 + 5997TIP3 H240551 3.994 2.229 9.811 -1.8776 -0.6202 -1.2190 + 5998TIP3 OH240552 5.673 7.146 1.933 0.0380 0.2730 -0.4281 + 5998TIP3 H140553 5.663 7.122 1.841 -2.2669 0.9295 -0.3985 + 5998TIP3 H240554 5.614 7.221 1.946 -0.2700 -0.2566 1.7520 + 5999TIP3 OH240555 6.354 2.500 3.282 -0.4115 -0.5695 0.0908 + 5999TIP3 H140556 6.300 2.460 3.351 -0.4600 -1.1517 -0.2737 + 5999TIP3 H240557 6.319 2.463 3.201 0.8026 -1.2708 -0.1268 + 6000TIP3 OH240558 1.800 2.631 8.015 -0.2447 -0.2572 -0.3842 + 6000TIP3 H140559 1.822 2.549 8.060 -0.5492 -0.3141 -0.3337 + 6000TIP3 H240560 1.805 2.698 8.083 -2.5409 -0.6019 0.2098 + 6001TIP3 OH240561 1.903 2.577 7.675 -0.1200 -0.2437 0.5152 + 6001TIP3 H140562 1.979 2.582 7.732 -0.5640 0.6842 1.0519 + 6001TIP3 H240563 1.919 2.643 7.607 0.4969 -1.4708 -0.5912 + 6002TIP3 OH240564 0.400 6.091 1.054 -0.1396 0.1318 0.5384 + 6002TIP3 H140565 0.386 6.093 0.959 -0.3027 -1.1992 0.5138 + 6002TIP3 H240566 0.339 6.157 1.088 0.0921 0.7992 -0.2837 + 6003TIP3 OH240567 3.838 3.160 1.041 -0.8458 0.1975 0.8596 + 6003TIP3 H140568 3.853 3.186 1.132 0.0036 -1.5435 1.2527 + 6003TIP3 H240569 3.752 3.120 1.041 0.0547 -1.8466 1.4140 + 6004TIP3 OH240570 3.262 4.589 2.060 -0.5909 0.1157 -0.1413 + 6004TIP3 H140571 3.333 4.540 2.102 0.8104 0.9593 -1.4232 + 6004TIP3 H240572 3.261 4.673 2.105 -0.0952 0.4567 -0.7341 + 6005TIP3 OH240573 6.585 5.295 3.439 0.2589 0.0836 0.1899 + 6005TIP3 H140574 6.663 5.302 3.494 1.2846 1.2921 -1.3023 + 6005TIP3 H240575 6.580 5.380 3.395 -1.5611 -0.1955 -0.2097 + 6006TIP3 OH240576 3.997 4.827 7.659 -0.5527 -0.5048 -0.0063 + 6006TIP3 H140577 3.988 4.914 7.621 -0.5282 -0.1801 0.7108 + 6006TIP3 H240578 4.013 4.769 7.585 1.8985 0.4393 -0.2954 + 6007TIP3 OH240579 1.310 6.431 7.513 0.2051 -0.6674 0.0073 + 6007TIP3 H140580 1.240 6.458 7.454 -1.1365 0.3238 1.9589 + 6007TIP3 H240581 1.387 6.480 7.483 -0.2615 -0.6806 -1.2774 + 6008TIP3 OH240582 4.966 6.379 2.164 0.0692 -0.2135 0.5057 + 6008TIP3 H140583 4.958 6.315 2.094 -1.2926 -0.0955 0.5277 + 6008TIP3 H240584 4.978 6.463 2.119 -1.1761 -0.0854 0.3732 + 6009TIP3 OH240585 4.511 4.222 8.283 0.1436 -0.5069 -0.5520 + 6009TIP3 H140586 4.595 4.268 8.292 -0.1031 -0.4606 2.5012 + 6009TIP3 H240587 4.531 4.131 8.305 -0.5681 -0.5318 -0.0073 + 6010TIP3 OH240588 6.028 0.781 0.221 -0.1163 -0.5336 -0.4136 + 6010TIP3 H140589 6.119 0.810 0.230 -0.1218 -0.5647 -0.2721 + 6010TIP3 H240590 5.976 0.854 0.254 -0.0802 -2.0514 3.4894 + 6011TIP3 OH240591 2.032 4.093 1.604 -0.7973 0.5098 0.4059 + 6011TIP3 H140592 2.084 4.022 1.565 -0.7709 -0.5965 2.3390 + 6011TIP3 H240593 1.965 4.048 1.656 -2.1430 1.9226 -0.0132 + 6012TIP3 OH240594 1.970 4.644 1.510 -0.4603 -0.2980 -0.1849 + 6012TIP3 H140595 1.929 4.662 1.595 -1.1887 -1.8298 -0.1818 + 6012TIP3 H240596 2.031 4.717 1.497 -0.8885 0.3614 1.2905 + 6013TIP3 OH240597 5.591 4.161 9.880 0.1209 -0.1639 0.2178 + 6013TIP3 H140598 5.498 4.164 9.857 -0.8631 -0.8633 3.5793 + 6013TIP3 H240599 5.612 4.252 9.901 1.0490 0.4947 -3.0627 + 6014TIP3 OH240600 0.507 1.543 2.955 0.8369 -0.3680 -0.3601 + 6014TIP3 H140601 0.546 1.554 3.042 0.1743 -2.2507 0.2179 + 6014TIP3 H240602 0.530 1.454 2.929 2.6456 0.7235 -3.0097 + 6015TIP3 OH240603 3.518 3.337 2.872 0.3027 0.3380 0.3891 + 6015TIP3 H140604 3.602 3.375 2.897 -0.9091 2.8511 0.9111 + 6015TIP3 H240605 3.480 3.401 2.811 -0.6592 -1.4212 -0.9689 + 6016TIP3 OH240606 3.061 0.157 2.246 -0.3669 -0.1265 -0.0098 + 6016TIP3 H140607 3.080 0.068 2.276 2.7190 0.8953 1.5321 + 6016TIP3 H240608 2.983 0.183 2.295 0.0440 -1.2267 1.2925 + 6017TIP3 OH240609 4.674 5.983 1.476 -0.0915 -0.0437 0.0874 + 6017TIP3 H140610 4.755 5.954 1.434 0.1040 -1.6060 1.4497 + 6017TIP3 H240611 4.698 5.998 1.568 -1.1923 0.1671 0.3638 + 6018TIP3 OH240612 4.296 2.272 7.569 -0.2313 -0.0974 0.3959 + 6018TIP3 H140613 4.256 2.357 7.586 -0.8870 -0.4751 0.8064 + 6018TIP3 H240614 4.301 2.266 7.474 -3.4458 -1.0289 0.1791 + 6019TIP3 OH240615 2.584 3.251 1.816 -0.3924 0.4654 -0.7347 + 6019TIP3 H140616 2.553 3.163 1.836 0.7416 -0.1925 -1.6819 + 6019TIP3 H240617 2.529 3.280 1.743 -0.3494 0.2798 -0.8407 + 6020TIP3 OH240618 5.370 3.377 1.847 0.0938 0.3313 -0.1018 + 6020TIP3 H140619 5.377 3.386 1.752 -0.2715 -2.0454 -0.4129 + 6020TIP3 H240620 5.297 3.317 1.860 0.7353 -0.1160 1.6431 + 6021TIP3 OH240621 1.250 4.716 8.908 0.0602 0.4751 0.2604 + 6021TIP3 H140622 1.276 4.720 8.817 1.0418 0.2529 0.5193 + 6021TIP3 H240623 1.309 4.652 8.947 -0.2745 0.6458 1.0754 + 6022TIP3 OH240624 2.212 6.396 8.588 0.3955 0.0993 0.3536 + 6022TIP3 H140625 2.303 6.392 8.558 0.5400 2.4772 0.2818 + 6022TIP3 H240626 2.194 6.490 8.599 -2.7334 -0.0731 -1.8005 + 6023TIP3 OH240627 1.194 7.486 6.675 -0.3341 0.5044 -0.4191 + 6023TIP3 H140628 1.248 7.564 6.657 -0.8906 0.8741 -0.5101 + 6023TIP3 H240629 1.258 7.417 6.695 0.1704 0.9703 -0.3867 + 6024TIP3 OH240630 5.683 6.784 7.699 0.7226 -0.7017 0.4045 + 6024TIP3 H140631 5.608 6.730 7.724 0.6568 -0.7903 0.0136 + 6024TIP3 H240632 5.644 6.867 7.673 0.6122 -1.2896 -1.3998 + 6025TIP3 OH240633 5.483 2.664 0.244 0.7366 -0.3487 0.5444 + 6025TIP3 H140634 5.435 2.724 0.187 1.2793 0.6601 1.1114 + 6025TIP3 H240635 5.434 2.667 0.327 1.3065 0.0736 0.8737 + 6026TIP3 OH240636 2.638 2.548 6.711 0.0727 -0.0043 0.0785 + 6026TIP3 H140637 2.551 2.514 6.691 0.2034 -0.1207 -0.2957 + 6026TIP3 H240638 2.639 2.635 6.670 -0.8760 1.2244 2.4515 + 6027TIP3 OH240639 6.062 1.431 8.084 0.6472 0.1493 0.3434 + 6027TIP3 H140640 6.146 1.386 8.087 -0.3325 -1.7804 -0.1027 + 6027TIP3 H240641 6.003 1.371 8.039 -0.9094 1.5964 0.3301 + 6028TIP3 OH240642 3.767 1.243 6.570 0.3013 -0.7663 -0.1624 + 6028TIP3 H140643 3.810 1.321 6.605 -0.7531 0.5341 -1.5881 + 6028TIP3 H240644 3.832 1.174 6.578 1.0498 0.1028 1.7195 + 6029TIP3 OH240645 1.133 4.201 0.532 0.1510 0.5591 -0.6218 + 6029TIP3 H140646 1.149 4.240 0.447 1.0369 1.1093 -0.2187 + 6029TIP3 H240647 1.089 4.269 0.583 0.0034 0.3806 -0.5072 + 6030TIP3 OH240648 2.079 1.080 8.618 0.0395 -0.0115 -0.1208 + 6030TIP3 H140649 2.039 1.167 8.620 -0.0529 0.0269 -1.6878 + 6030TIP3 H240650 2.142 1.085 8.546 -0.9374 -1.6123 -1.1628 + 6031TIP3 OH240651 0.295 5.580 6.404 0.2143 0.7882 -0.0806 + 6031TIP3 H140652 0.241 5.512 6.364 1.4121 -0.3200 0.1388 + 6031TIP3 H240653 0.375 5.535 6.431 -0.0456 1.7418 2.5184 + 6032TIP3 OH240654 7.423 7.499 8.905 0.1988 -0.0347 -0.1113 + 6032TIP3 H140655 7.504 7.467 8.865 -0.1263 -0.6146 -0.3137 + 6032TIP3 H240656 7.404 7.436 8.974 -1.6747 -1.6580 -1.9798 + 6033TIP3 OH240657 1.507 6.774 0.147 0.2832 0.4934 -0.3831 + 6033TIP3 H140658 1.564 6.851 0.140 -1.0450 1.4959 -0.7014 + 6033TIP3 H240659 1.444 6.797 0.215 1.1102 -1.1943 1.0273 + 6034TIP3 OH240660 5.504 5.825 2.235 -0.6070 0.3895 -0.4391 + 6034TIP3 H140661 5.499 5.734 2.205 -1.5108 1.3880 -3.6624 + 6034TIP3 H240662 5.575 5.824 2.299 -0.8379 -2.6340 -0.0585 + 6035TIP3 OH240663 3.414 0.137 7.847 0.2029 0.1893 -0.1802 + 6035TIP3 H140664 3.322 0.127 7.825 -0.1876 -1.4152 1.8974 + 6035TIP3 H240665 3.457 0.154 7.763 -1.6136 -1.6874 -1.5841 + 6036TIP3 OH240666 2.335 6.707 9.026 0.0694 -0.1017 -0.2832 + 6036TIP3 H140667 2.367 6.794 9.004 1.2672 -0.9786 -2.3051 + 6036TIP3 H240668 2.386 6.648 8.971 -0.3427 -2.1535 1.3939 + 6037TIP3 OH240669 5.904 0.599 0.705 -0.1880 -0.1487 0.0521 + 6037TIP3 H140670 5.825 0.591 0.652 0.8242 -0.7343 -1.4231 + 6037TIP3 H240671 5.873 0.634 0.789 -2.1185 -1.0935 -0.2007 + 6038TIP3 OH240672 2.846 5.387 7.420 -0.0358 -0.4525 0.2704 + 6038TIP3 H140673 2.804 5.301 7.425 -0.3145 -0.2454 2.1369 + 6038TIP3 H240674 2.937 5.368 7.395 -0.1532 -1.2712 0.4398 + 6039TIP3 OH240675 1.668 1.050 8.945 0.3948 -0.0432 -0.2784 + 6039TIP3 H140676 1.660 0.982 9.012 1.0332 1.4440 1.3882 + 6039TIP3 H240677 1.742 1.022 8.891 -1.1436 -2.1099 -1.5019 + 6040TIP3 OH240678 4.444 0.024 3.018 -0.3925 0.1767 -0.2958 + 6040TIP3 H140679 4.455 -0.065 3.051 -1.3350 1.1260 2.9793 + 6040TIP3 H240680 4.349 0.039 3.018 -0.3129 0.9433 -1.6793 + 6041TIP3 OH240681 5.551 4.348 7.033 -0.4793 -0.2397 -0.0455 + 6041TIP3 H140682 5.627 4.375 7.084 -0.0040 0.2596 -0.9878 + 6041TIP3 H240683 5.546 4.412 6.962 -2.0504 0.0136 0.2533 + 6042TIP3 OH240684 3.152 5.575 8.158 -0.7071 0.3874 -0.2478 + 6042TIP3 H140685 3.199 5.491 8.164 -1.4714 -0.0225 0.2457 + 6042TIP3 H240686 3.218 5.638 8.132 -0.1571 -0.4151 -0.8645 + 6043TIP3 OH240687 0.409 0.528 9.420 -0.2439 -0.5292 -0.2820 + 6043TIP3 H140688 0.323 0.505 9.384 0.2378 0.8673 -2.5342 + 6043TIP3 H240689 0.471 0.476 9.370 0.3457 0.0302 -0.1440 + 6044TIP3 OH240690 7.377 2.108 1.510 0.4454 0.0154 -0.1966 + 6044TIP3 H140691 7.344 2.137 1.594 -0.7307 3.2163 -1.6039 + 6044TIP3 H240692 7.467 2.142 1.506 -0.0936 1.4075 -0.8791 + 6045TIP3 OH240693 7.338 0.517 6.935 -0.5229 -0.2841 -0.7288 + 6045TIP3 H140694 7.280 0.494 6.862 -0.6349 -0.8073 -0.4792 + 6045TIP3 H240695 7.400 0.445 6.940 0.1072 0.2396 -0.9418 + 6046TIP3 OH240696 0.751 7.327 7.715 -0.3289 0.2377 -0.3915 + 6046TIP3 H140697 0.675 7.385 7.712 -0.6615 -0.0685 1.3151 + 6046TIP3 H240698 0.776 7.325 7.807 2.3620 1.0986 -1.0337 + 6047TIP3 OH240699 5.900 7.338 0.016 0.6547 0.3621 -0.4434 + 6047TIP3 H140700 5.879 7.339 0.109 -0.4359 -1.4793 -0.6125 + 6047TIP3 H240701 5.892 7.429 -0.012 -3.4708 0.4280 0.3571 + 6048TIP3 OH240702 7.529 2.900 2.385 0.4397 -0.0450 0.0375 + 6048TIP3 H140703 7.452 2.886 2.440 1.5241 -0.7471 1.4362 + 6048TIP3 H240704 7.595 2.935 2.445 2.0594 -1.9840 -0.5047 + 6049TIP3 OH240705 5.000 1.502 1.728 -0.2018 -0.1369 -0.2191 + 6049TIP3 H140706 5.010 1.464 1.641 1.4673 -3.3286 1.1758 + 6049TIP3 H240707 4.930 1.450 1.768 1.8479 -1.6525 1.6264 + 6050TIP3 OH240708 4.005 6.094 9.005 0.7925 -0.0825 -0.0564 + 6050TIP3 H140709 3.990 6.189 9.002 0.7778 -0.0909 -0.2364 + 6050TIP3 H240710 4.045 6.079 9.091 -0.4506 -0.0910 0.5382 + 6051TIP3 OH240711 7.500 3.064 8.683 0.2568 0.0125 0.1790 + 6051TIP3 H140712 7.484 3.105 8.598 0.4647 0.9048 0.5637 + 6051TIP3 H240713 7.419 3.076 8.732 0.2860 -0.1231 0.2624 + 6052TIP3 OH240714 6.756 0.392 2.477 -0.5705 0.4567 0.4051 + 6052TIP3 H140715 6.781 0.452 2.407 1.1150 0.6135 1.0931 + 6052TIP3 H240716 6.693 0.333 2.436 -0.7679 1.4617 -0.8186 + 6053TIP3 OH240717 3.818 5.533 0.615 0.2265 -0.1123 0.3505 + 6053TIP3 H140718 3.803 5.559 0.524 0.8992 -0.5958 0.0907 + 6053TIP3 H240719 3.845 5.441 0.609 -1.5478 -0.7378 1.1835 + 6054TIP3 OH240720 1.558 0.845 9.466 0.6224 -0.1296 -0.5250 + 6054TIP3 H140721 1.493 0.900 9.424 1.3904 0.5652 -0.8157 + 6054TIP3 H240722 1.624 0.829 9.399 0.9321 -0.5474 -0.1308 + 6055TIP3 OH240723 1.912 0.225 2.151 0.3893 -0.0422 -0.1502 + 6055TIP3 H140724 1.902 0.300 2.092 0.2364 -0.9561 -1.3412 + 6055TIP3 H240725 1.823 0.209 2.184 -0.4723 -2.0576 -2.9916 + 6056TIP3 OH240726 6.448 7.504 8.655 0.1409 0.0397 0.5671 + 6056TIP3 H140727 6.397 7.585 8.658 -1.2843 -0.8303 0.7822 + 6056TIP3 H240728 6.393 7.443 8.606 2.2265 -0.1356 -1.7436 + 6057TIP3 OH240729 3.101 6.656 3.343 0.2794 0.6427 -0.5210 + 6057TIP3 H140730 3.061 6.612 3.417 -0.0644 2.0245 0.1398 + 6057TIP3 H240731 3.115 6.586 3.278 -0.2476 -0.4139 0.4712 + 6058TIP3 OH240732 1.340 3.561 6.791 0.0932 -0.1081 -0.2525 + 6058TIP3 H140733 1.397 3.527 6.859 -0.8588 -1.5932 -0.1415 + 6058TIP3 H240734 1.295 3.484 6.757 0.3618 0.6228 -2.4120 + 6059TIP3 OH240735 1.147 3.360 0.284 -0.1619 0.0992 0.1405 + 6059TIP3 H140736 1.241 3.342 0.272 0.1295 1.9945 -0.6904 + 6059TIP3 H240737 1.113 3.280 0.324 1.5908 -1.0671 -0.5679 + 6060TIP3 OH240738 4.270 6.516 7.484 -0.2110 -0.4873 -0.0778 + 6060TIP3 H140739 4.194 6.572 7.496 0.1916 0.5104 -1.8376 + 6060TIP3 H240740 4.298 6.532 7.394 2.4610 -0.3414 0.6752 + 6061TIP3 OH240741 6.906 3.020 8.226 0.3999 0.6704 -0.3127 + 6061TIP3 H140742 6.882 3.050 8.138 -1.7915 0.4968 0.1595 + 6061TIP3 H240743 6.914 2.925 8.217 -3.1333 0.1652 0.2059 + 6062TIP3 OH240744 6.101 6.789 2.758 -0.5743 1.1492 -0.1946 + 6062TIP3 H140745 6.101 6.753 2.847 1.4043 -0.7838 -0.8790 + 6062TIP3 H240746 6.193 6.784 2.731 -1.3208 0.2613 -2.8674 + 6063TIP3 OH240747 2.492 3.617 3.213 0.0300 0.0426 -0.5305 + 6063TIP3 H140748 2.451 3.618 3.127 -0.2193 -1.3855 -0.4452 + 6063TIP3 H240749 2.585 3.604 3.194 0.0095 -0.0190 -0.5903 + 6064TIP3 OH240750 6.237 3.740 0.366 -0.0056 0.2289 0.0231 + 6064TIP3 H140751 6.152 3.784 0.374 0.2054 0.4525 1.2285 + 6064TIP3 H240752 6.301 3.811 0.373 0.3062 0.3413 -2.7921 + 6065TIP3 OH240753 0.916 3.497 0.187 1.3078 0.7573 -0.4770 + 6065TIP3 H140754 0.983 3.440 0.224 1.0027 0.4505 -0.3900 + 6065TIP3 H240755 0.954 3.529 0.105 1.4829 0.4356 -0.5236 + 6066TIP3 OH240756 3.022 0.636 6.898 -0.1795 -0.5355 -0.3215 + 6066TIP3 H140757 3.105 0.676 6.924 0.6525 -2.1425 -0.4083 + 6066TIP3 H240758 2.997 0.683 6.818 1.3820 -0.9384 -1.0945 + 6067TIP3 OH240759 1.372 1.681 0.016 -0.5039 0.0349 0.0566 + 6067TIP3 H140760 1.374 1.587 0.034 1.1443 -0.1382 -0.8866 + 6067TIP3 H240761 1.291 1.711 0.058 -1.3237 -1.8755 -0.0458 + 6068TIP3 OH240762 4.710 1.088 7.885 0.2059 -0.3090 -0.1761 + 6068TIP3 H140763 4.666 1.060 7.804 2.3629 0.3366 -1.6382 + 6068TIP3 H240764 4.694 1.182 7.890 -0.5009 -0.4569 0.5528 + 6069TIP3 OH240765 5.513 5.184 0.974 -0.0259 -0.4203 -0.1581 + 6069TIP3 H140766 5.459 5.172 0.896 1.4176 -0.4617 -1.1864 + 6069TIP3 H240767 5.574 5.110 0.974 0.4168 -0.0769 0.6462 + 6070TIP3 OH240768 5.187 4.167 8.884 0.0815 0.7464 -0.7040 + 6070TIP3 H140769 5.212 4.145 8.974 -0.2665 0.2665 -0.7223 + 6070TIP3 H240770 5.101 4.208 8.894 -1.6205 -2.4170 -1.0850 + 6071TIP3 OH240771 0.122 4.883 7.463 -0.0901 0.3054 0.0745 + 6071TIP3 H140772 0.083 4.795 7.464 0.2980 0.1082 1.9003 + 6071TIP3 H240773 0.117 4.910 7.372 -0.6080 -1.4434 -0.4676 + 6072TIP3 OH240774 6.758 0.251 0.138 0.2957 -0.1103 0.4026 + 6072TIP3 H140775 6.814 0.274 0.213 2.2444 -1.6239 -0.4814 + 6072TIP3 H240776 6.675 0.226 0.178 0.4925 1.3733 1.8617 + 6073TIP3 OH240777 3.577 4.035 7.220 -0.2443 0.1149 -0.1430 + 6073TIP3 H140778 3.554 3.977 7.148 0.1972 -0.6620 0.3290 + 6073TIP3 H240779 3.519 4.008 7.292 -0.3450 0.5565 -0.0567 + 6074TIP3 OH240780 3.257 2.298 1.098 0.0162 0.2945 -0.9684 + 6074TIP3 H140781 3.322 2.367 1.114 -0.4941 0.0023 3.5112 + 6074TIP3 H240782 3.178 2.345 1.071 -0.1926 1.5794 1.5608 + 6075TIP3 OH240783 4.568 0.843 7.951 0.2133 -0.7649 0.5130 + 6075TIP3 H140784 4.609 0.817 8.033 -2.9925 0.6843 2.7712 + 6075TIP3 H240785 4.596 0.934 7.938 -0.1235 -0.6505 0.5852 + 6076TIP3 OH240786 0.942 1.974 6.776 -0.3183 -0.1065 -0.1137 + 6076TIP3 H140787 0.915 1.969 6.685 -2.9778 -2.7873 0.6473 + 6076TIP3 H240788 0.882 2.037 6.816 1.6567 2.0569 -0.3211 + 6077TIP3 OH240789 4.024 5.134 7.973 0.0173 0.4338 -0.0488 + 6077TIP3 H140790 3.978 5.112 7.893 0.4422 -1.0097 0.0641 + 6077TIP3 H240791 4.117 5.123 7.951 0.1027 -1.0648 0.8906 + 6078TIP3 OH240792 0.077 4.653 9.690 0.0568 -0.4699 -0.2571 + 6078TIP3 H140793 0.158 4.690 9.655 0.4854 0.3211 1.4796 + 6078TIP3 H240794 0.103 4.568 9.725 0.1466 -0.1877 0.3582 + 6079TIP3 OH240795 5.277 3.251 9.842 0.6172 -0.3443 -0.1864 + 6079TIP3 H140796 5.275 3.279 9.750 -0.8823 0.1039 -0.0462 + 6079TIP3 H240797 5.275 3.155 9.838 0.3337 -0.3227 -0.6320 + 6080TIP3 OH240798 3.334 1.802 0.789 -0.1251 -0.5682 -0.2936 + 6080TIP3 H140799 3.326 1.717 0.833 -0.9435 0.2643 1.2749 + 6080TIP3 H240800 3.370 1.782 0.703 -0.0030 -2.4643 0.1613 + 6081TIP3 OH240801 4.594 6.599 9.501 0.7882 -0.1915 -0.1046 + 6081TIP3 H140802 4.612 6.657 9.575 0.2573 0.9345 -0.8255 + 6081TIP3 H240803 4.609 6.654 9.423 1.2839 -1.3268 -0.8348 + 6082TIP3 OH240804 6.437 3.730 1.743 -0.4195 -0.2542 -0.2661 + 6082TIP3 H140805 6.484 3.801 1.698 -1.4550 0.3418 -0.4469 + 6082TIP3 H240806 6.485 3.651 1.720 1.0968 0.4398 0.3994 + 6083TIP3 OH240807 0.988 2.683 9.496 -0.3040 0.3716 -0.1100 + 6083TIP3 H140808 0.917 2.653 9.439 0.4623 1.1695 -1.5574 + 6083TIP3 H240809 1.019 2.604 9.540 -0.2966 -0.4693 -1.5584 + 6084TIP3 OH240810 7.356 0.942 7.611 0.1808 -0.2125 0.0608 + 6084TIP3 H140811 7.437 0.933 7.561 -0.0711 -0.2664 -0.3402 + 6084TIP3 H240812 7.287 0.948 7.545 0.0825 2.3583 0.3257 + 6085TIP3 OH240813 1.265 0.096 10.068 0.1671 0.2853 -0.6326 + 6085TIP3 H140814 1.181 0.082 10.023 0.4034 1.0989 -1.3535 + 6085TIP3 H240815 1.271 0.024 10.131 -1.8581 1.1473 0.6313 + 6086TIP3 OH240816 5.601 0.870 7.429 0.0295 0.3749 0.5584 + 6086TIP3 H140817 5.572 0.820 7.352 -0.6764 -1.9685 2.2512 + 6086TIP3 H240818 5.565 0.958 7.415 -1.7127 -0.4971 -0.8853 + 6087TIP3 OH240819 1.009 5.339 7.975 0.5657 -0.2207 -0.0724 + 6087TIP3 H140820 1.059 5.389 8.039 -0.1604 1.2523 -0.6007 + 6087TIP3 H240821 0.919 5.339 8.008 0.3814 -0.3535 -0.5598 + 6088TIP3 OH240822 0.298 3.258 8.668 0.2511 -0.6670 -0.1004 + 6088TIP3 H140823 0.213 3.302 8.664 0.9206 0.5600 -2.8510 + 6088TIP3 H240824 0.277 3.165 8.672 -1.2577 -0.4242 -1.4991 + 6089TIP3 OH240825 0.833 3.316 2.388 0.6012 0.0636 -0.3964 + 6089TIP3 H140826 0.923 3.298 2.360 0.5200 2.2816 -2.4144 + 6089TIP3 H240827 0.841 3.392 2.445 -0.0063 0.3518 -0.6913 + 6090TIP3 OH240828 3.669 3.695 1.867 -0.6108 0.0098 -0.5229 + 6090TIP3 H140829 3.682 3.781 1.828 0.1491 -0.6375 -1.7546 + 6090TIP3 H240830 3.757 3.661 1.883 -0.9002 -0.3096 0.5131 + 6091TIP3 OH240831 0.061 6.565 0.470 0.2361 0.0322 0.2455 + 6091TIP3 H140832 0.138 6.622 0.469 -0.1502 0.5717 -0.6559 + 6091TIP3 H240833 0.095 6.478 0.488 1.1400 0.1680 -0.7155 + 6092TIP3 OH240834 4.028 6.018 7.335 -0.0337 0.0536 0.3324 + 6092TIP3 H140835 3.945 6.001 7.378 1.1077 -0.3570 2.5271 + 6092TIP3 H240836 4.094 5.979 7.393 1.8236 1.9271 -0.3620 + 6093TIP3 OH240837 2.629 3.810 7.522 -0.0266 -0.2719 -0.3276 + 6093TIP3 H140838 2.698 3.858 7.568 0.1642 -1.1560 0.3655 + 6093TIP3 H240839 2.549 3.860 7.538 0.5573 1.1998 -1.8121 + 6094TIP3 OH240840 3.054 3.659 9.678 -0.1308 0.0751 0.0776 + 6094TIP3 H140841 3.133 3.713 9.666 -0.5744 0.5402 -0.8763 + 6094TIP3 H240842 2.986 3.721 9.704 -0.4419 -0.1646 -0.1599 + 6095TIP3 OH240843 5.611 1.445 2.669 0.0738 0.2297 0.0885 + 6095TIP3 H140844 5.548 1.517 2.664 0.7037 0.7289 -1.3454 + 6095TIP3 H240845 5.641 1.434 2.578 -0.5366 -2.3321 0.1321 + 6096TIP3 OH240846 2.256 6.407 0.288 0.2187 -0.2574 -0.0704 + 6096TIP3 H140847 2.205 6.395 0.207 0.4938 -0.0958 -0.2695 + 6096TIP3 H240848 2.290 6.496 0.281 0.3366 -0.2845 0.1742 + 6097TIP3 OH240849 6.230 4.139 9.063 0.7679 -0.2090 -0.3507 + 6097TIP3 H140850 6.268 4.085 8.994 1.5996 0.0334 -0.0969 + 6097TIP3 H240851 6.306 4.174 9.110 0.2900 -2.4327 2.3451 + 6098TIP3 OH240852 3.124 3.925 9.859 -0.4235 -0.0850 0.8003 + 6098TIP3 H140853 3.194 3.891 9.802 0.7493 1.1165 1.4571 + 6098TIP3 H240854 3.048 3.930 9.802 0.2930 -0.4369 -0.2346 + 6099TIP3 OH240855 4.658 4.655 7.539 0.0985 -0.6457 0.4933 + 6099TIP3 H140856 4.592 4.649 7.470 1.9601 -0.9803 -1.3412 + 6099TIP3 H240857 4.683 4.565 7.557 -0.4283 -0.5725 1.7266 + 6100TIP3 OH240858 3.145 6.858 8.793 0.4436 -0.0481 0.4120 + 6100TIP3 H140859 3.150 6.791 8.725 -1.4349 0.9715 -0.8276 + 6100TIP3 H240860 3.190 6.934 8.756 -0.9242 0.6414 0.0749 + 6101TIP3 OH240861 0.897 2.670 2.833 -0.4694 0.5972 0.1335 + 6101TIP3 H140862 0.983 2.712 2.836 -0.8872 1.4298 1.4831 + 6101TIP3 H240863 0.839 2.737 2.797 -0.8465 0.6012 0.7465 + 6102TIP3 OH240864 5.192 0.957 2.401 0.6533 0.2011 -0.4343 + 6102TIP3 H140865 5.265 0.946 2.463 1.2253 -2.3117 -1.4254 + 6102TIP3 H240866 5.115 0.971 2.457 1.7253 2.2565 0.6526 + 6103TIP3 OH240867 4.072 1.001 1.107 -0.2246 0.2590 0.2117 + 6103TIP3 H140868 4.113 0.928 1.059 0.3681 0.6825 0.0659 + 6103TIP3 H240869 3.985 1.010 1.067 -0.0738 0.0289 -0.1775 + 6104TIP3 OH240870 3.043 4.478 2.850 0.1269 0.7970 -0.2555 + 6104TIP3 H140871 3.074 4.517 2.932 2.0065 -1.3623 0.1404 + 6104TIP3 H240872 3.103 4.405 2.833 -1.5934 -0.2500 -2.3582 + 6105TIP3 OH240873 2.242 0.527 8.968 0.2403 -0.2038 -0.2354 + 6105TIP3 H140874 2.196 0.444 8.978 1.0347 -0.7330 -0.8925 + 6105TIP3 H240875 2.208 0.563 8.886 0.4946 -0.2762 -0.3746 + 6106TIP3 OH240876 0.762 3.700 3.210 0.2226 -0.2803 0.6596 + 6106TIP3 H140877 0.731 3.613 3.184 1.2991 -0.7010 0.7421 + 6106TIP3 H240878 0.851 3.705 3.177 1.8809 -1.0085 4.4584 + 6107TIP3 OH240879 2.309 0.332 2.329 -0.0480 0.6239 -0.2945 + 6107TIP3 H140880 2.372 0.394 2.367 0.9277 0.8587 -2.1724 + 6107TIP3 H240881 2.251 0.386 2.276 0.8978 -0.0456 -2.0685 + 6108TIP3 OH240882 4.906 2.205 8.002 0.2128 -0.5982 -0.4871 + 6108TIP3 H140883 4.992 2.239 7.977 0.1890 -0.4216 -0.3271 + 6108TIP3 H240884 4.854 2.208 7.922 0.0235 0.3005 -0.3349 + 6109TIP3 OH240885 1.637 2.829 9.473 0.4011 0.1588 0.0131 + 6109TIP3 H140886 1.563 2.782 9.510 -0.5012 2.0628 0.7604 + 6109TIP3 H240887 1.634 2.811 9.379 1.2199 -2.7040 0.4408 + 6110TIP3 OH240888 3.599 1.611 9.860 -0.0465 0.2455 0.2732 + 6110TIP3 H140889 3.575 1.704 9.858 1.8634 0.7727 -0.9052 + 6110TIP3 H240890 3.595 1.583 9.768 1.2522 -0.2707 0.3426 + 6111TIP3 OH240891 7.399 3.507 0.017 0.7047 0.4943 -0.0726 + 6111TIP3 H140892 7.484 3.500 -0.027 0.5603 -0.3894 -0.2184 + 6111TIP3 H240893 7.380 3.419 0.048 -1.4578 -0.0375 -2.5141 + 6112TIP3 OH240894 5.741 6.295 9.758 0.4109 0.4110 0.1442 + 6112TIP3 H140895 5.715 6.296 9.850 0.2857 0.8623 0.1068 + 6112TIP3 H240896 5.688 6.225 9.719 1.5476 -0.8150 0.7139 + 6113TIP3 OH240897 1.398 1.253 7.446 -0.2241 -0.0918 -0.6368 + 6113TIP3 H140898 1.392 1.158 7.441 2.0879 -0.4048 1.0552 + 6113TIP3 H240899 1.309 1.282 7.465 -0.5524 -2.1823 1.4841 + 6114TIP3 OH240900 2.424 7.269 0.633 0.3129 -0.4014 -0.4894 + 6114TIP3 H140901 2.348 7.256 0.576 1.1399 -0.7268 -1.5375 + 6114TIP3 H240902 2.457 7.356 0.609 -0.0358 -0.0323 0.3416 + 6115TIP3 OH240903 5.706 6.133 0.503 0.2445 0.0888 0.3816 + 6115TIP3 H140904 5.748 6.165 0.583 0.9783 0.1517 -0.0168 + 6115TIP3 H240905 5.625 6.183 0.497 0.2686 0.2163 0.9875 + 6116TIP3 OH240906 2.128 1.468 0.679 0.1198 0.2102 -0.4353 + 6116TIP3 H140907 2.162 1.380 0.694 -0.5140 -0.0737 -0.6518 + 6116TIP3 H240908 2.042 1.454 0.640 0.1858 0.9266 -0.8442 + 6117TIP3 OH240909 2.346 5.831 9.887 0.1428 -0.5603 -0.5895 + 6117TIP3 H140910 2.407 5.905 9.883 -0.2495 -0.1292 0.9943 + 6117TIP3 H240911 2.261 5.870 9.906 0.0324 -1.4357 0.8870 + 6118TIP3 OH240912 5.564 0.127 1.498 0.1019 -0.2249 0.4209 + 6118TIP3 H140913 5.636 0.112 1.437 0.2122 1.7538 0.0144 + 6118TIP3 H240914 5.486 0.128 1.443 -0.0409 -0.6197 0.6166 + 6119TIP3 OH240915 2.930 2.927 8.781 0.2547 -0.3767 -0.0526 + 6119TIP3 H140916 2.925 2.928 8.685 1.1115 -0.5812 -0.1111 + 6119TIP3 H240917 2.984 2.851 8.801 0.2105 -0.2453 0.5874 + 6120TIP3 OH240918 7.082 5.331 6.652 0.1246 0.0742 0.0343 + 6120TIP3 H140919 7.150 5.395 6.670 1.9896 -1.1608 -2.0662 + 6120TIP3 H240920 7.015 5.379 6.604 0.1970 0.9769 0.8011 + 6121TIP3 OH240921 1.040 4.511 0.548 0.3446 -0.0017 0.4126 + 6121TIP3 H140922 0.992 4.508 0.631 0.5850 0.4543 0.5686 + 6121TIP3 H240923 1.079 4.598 0.546 1.6606 -0.5758 0.5535 + 6122TIP3 OH240924 7.406 7.181 2.408 0.2254 -0.2845 0.1778 + 6122TIP3 H140925 7.353 7.174 2.328 -0.3778 1.2286 0.4172 + 6122TIP3 H240926 7.442 7.093 2.420 -1.7729 -1.2347 -0.3309 + 6123TIP3 OH240927 3.921 0.767 7.418 0.2073 0.1050 -0.4427 + 6123TIP3 H140928 3.931 0.797 7.327 -0.8629 0.1915 -0.5358 + 6123TIP3 H240929 3.889 0.677 7.410 1.7950 -0.5247 -0.1466 + 6124TIP3 OH240930 5.146 5.487 0.969 -0.1990 0.0518 0.1627 + 6124TIP3 H140931 5.078 5.529 0.917 -0.5628 2.2855 2.2809 + 6124TIP3 H240932 5.106 5.405 0.999 -1.6537 0.9017 0.6276 + 6125TIP3 OH240933 5.731 4.785 10.002 -0.5225 0.1160 -0.4963 + 6125TIP3 H140934 5.691 4.733 10.071 -0.2496 1.2652 0.5723 + 6125TIP3 H240935 5.749 4.723 9.932 0.4540 -1.3697 1.0042 + 6126TIP3 OH240936 5.814 7.422 8.065 -0.2947 0.2547 -0.3652 + 6126TIP3 H140937 5.831 7.334 8.031 0.9972 -0.5737 2.1614 + 6126TIP3 H240938 5.806 7.409 8.160 -0.2418 2.8585 0.0498 + 6127TIP3 OH240939 7.414 0.725 0.621 -0.0140 -0.5323 0.1944 + 6127TIP3 H140940 7.500 0.685 0.605 0.9469 1.9386 -1.2451 + 6127TIP3 H240941 7.430 0.819 0.619 -2.3023 0.0448 2.6798 + 6128TIP3 OH240942 3.361 1.186 1.068 -0.2738 -0.0930 -0.6654 + 6128TIP3 H140943 3.443 1.138 1.055 -0.3940 0.3057 -3.4718 + 6128TIP3 H240944 3.389 1.273 1.098 0.2104 -0.4331 -0.0972 + 6129TIP3 OH240945 4.568 0.698 1.515 0.0766 -0.4065 -0.1389 + 6129TIP3 H140946 4.536 0.622 1.467 -2.0267 0.7359 -0.6689 + 6129TIP3 H240947 4.535 0.687 1.604 -1.1971 0.4144 -0.4986 + 6130TIP3 OH240948 7.425 3.987 1.005 -0.6702 0.2314 -0.0603 + 6130TIP3 H140949 7.431 3.901 1.047 -0.7896 1.1935 1.9908 + 6130TIP3 H240950 7.503 4.033 1.035 0.2862 0.3374 -2.4693 + 6131TIP3 OH240951 1.352 2.964 1.377 0.1358 -0.6311 0.5032 + 6131TIP3 H140952 1.378 2.891 1.321 -0.6596 -1.9373 1.7411 + 6131TIP3 H240953 1.431 2.989 1.424 0.0065 -2.1223 1.5811 + 6132TIP3 OH240954 5.231 7.284 9.879 0.2290 0.1886 0.3482 + 6132TIP3 H140955 5.243 7.289 9.974 0.5226 -0.9871 0.3871 + 6132TIP3 H240956 5.205 7.193 9.863 1.8911 -0.1227 -0.8764 + 6133TIP3 OH240957 0.760 2.250 1.781 -0.4785 0.4408 0.1275 + 6133TIP3 H140958 0.673 2.287 1.794 -0.0254 1.3178 0.7270 + 6133TIP3 H240959 0.788 2.223 1.868 0.4744 1.6005 0.1990 + 6134TIP3 OH240960 7.319 0.403 8.592 0.6807 -0.0230 -0.7043 + 6134TIP3 H140961 7.334 0.311 8.614 -0.4288 -0.4174 -1.4929 + 6134TIP3 H240962 7.402 0.431 8.553 1.2595 -0.4764 0.1490 + 6135TIP3 OH240963 7.336 7.005 1.359 0.2809 0.3736 -0.3075 + 6135TIP3 H140964 7.316 7.043 1.274 -0.1266 0.1457 -0.3207 + 6135TIP3 H240965 7.393 6.931 1.340 1.0615 0.9565 -0.2824 + 6136TIP3 OH240966 0.065 6.864 8.681 -0.0366 -0.0004 -0.0302 + 6136TIP3 H140967 0.086 6.790 8.624 0.2453 0.6233 -0.7429 + 6136TIP3 H240968 0.014 6.923 8.626 -0.1434 0.4062 0.4955 + 6137TIP3 OH240969 6.509 4.105 9.554 0.2333 -0.4571 -0.1785 + 6137TIP3 H140970 6.520 4.082 9.646 0.3665 -1.5191 -0.4423 + 6137TIP3 H240971 6.486 4.197 9.555 3.6433 0.5152 0.7420 + 6138TIP3 OH240972 7.034 4.462 7.670 -0.4735 -0.1144 0.8871 + 6138TIP3 H140973 7.038 4.448 7.575 -0.9232 -2.7450 1.2020 + 6138TIP3 H240974 7.000 4.551 7.679 -0.1714 0.3047 -1.4005 + 6139TIP3 OH240975 2.350 5.935 0.759 -0.1495 -0.1173 -0.6208 + 6139TIP3 H140976 2.403 6.014 0.747 -1.2272 1.0457 1.6683 + 6139TIP3 H240977 2.360 5.913 0.852 -0.9918 -1.8771 -0.9038 + 6140TIP3 OH240978 2.303 0.293 7.406 0.6525 0.6657 0.2419 + 6140TIP3 H140979 2.259 0.340 7.335 1.0148 0.4726 -0.1152 + 6140TIP3 H240980 2.232 0.259 7.459 0.3811 1.2828 0.2854 + 6141TIP3 OH240981 7.022 1.255 8.651 -0.1362 -0.0825 -0.4519 + 6141TIP3 H140982 7.068 1.338 8.661 0.3287 -0.5102 1.2315 + 6141TIP3 H240983 6.989 1.257 8.561 1.4273 1.1205 -1.0562 + 6142TIP3 OH240984 6.509 1.280 0.097 -0.3539 0.0170 -0.4221 + 6142TIP3 H140985 6.598 1.314 0.086 -0.1993 0.3791 1.5360 + 6142TIP3 H240986 6.504 1.203 0.040 1.6672 -0.7922 0.4254 + 6143TIP3 OH240987 4.298 6.149 8.803 -0.7852 0.2466 0.2047 + 6143TIP3 H140988 4.271 6.060 8.825 1.6201 -0.9626 -1.4152 + 6143TIP3 H240989 4.269 6.161 8.713 -0.2267 0.7468 0.0911 + 6144TIP3 OH240990 0.211 6.106 1.869 -0.2943 -0.6987 0.0391 + 6144TIP3 H140991 0.134 6.078 1.918 -0.2699 -0.9540 -0.0705 + 6144TIP3 H240992 0.179 6.120 1.779 -0.2282 -0.7300 0.0106 + 6145TIP3 OH240993 4.045 2.844 1.797 0.4617 -0.4315 0.0884 + 6145TIP3 H140994 3.971 2.784 1.798 1.1690 -1.6094 -3.5996 + 6145TIP3 H240995 4.104 2.811 1.865 -0.4845 -2.1282 0.1195 + 6146TIP3 OH240996 1.296 0.503 7.868 0.3934 0.2445 -0.0981 + 6146TIP3 H140997 1.326 0.467 7.784 0.1908 -0.7757 0.2569 + 6146TIP3 H240998 1.204 0.524 7.854 0.8041 1.8517 -0.6862 + 6147TIP3 OH240999 3.275 3.921 1.659 0.2164 -0.6558 0.2120 + 6147TIP3 H141000 3.303 3.935 1.750 1.3192 -1.9504 0.0917 + 6147TIP3 H241001 3.321 3.990 1.610 1.6050 -1.4582 0.3187 + 6148TIP3 OH241002 6.784 1.665 3.501 -0.3345 0.6653 -0.3115 + 6148TIP3 H141003 6.812 1.604 3.433 -2.3256 -0.5532 -0.1329 + 6148TIP3 H241004 6.861 1.675 3.558 0.0470 -1.7815 -0.3042 + 6149TIP3 OH241005 5.666 5.947 10.070 0.4977 0.3978 -0.0770 + 6149TIP3 H141006 5.684 6.038 10.090 2.3970 -0.4079 2.3213 + 6149TIP3 H241007 5.747 5.913 10.033 -0.2788 -0.3045 -1.2307 + 6150TIP3 OH241008 2.725 5.590 8.051 -0.2382 -0.3373 0.0454 + 6150TIP3 H141009 2.673 5.624 7.978 0.1988 -0.5306 -0.3602 + 6150TIP3 H241010 2.768 5.666 8.089 -2.0211 0.0743 1.3806 + 6151TIP3 OH241011 1.271 1.968 2.021 0.0751 -0.3999 -0.0590 + 6151TIP3 H141012 1.299 2.009 2.103 -1.3017 -1.3652 0.9506 + 6151TIP3 H241013 1.238 2.041 1.968 0.4156 0.1690 0.4951 + 6152TIP3 OH241014 6.898 5.144 0.448 -0.6229 -0.0368 0.0455 + 6152TIP3 H141015 6.853 5.081 0.392 -2.3693 1.6658 -0.5642 + 6152TIP3 H241016 6.959 5.188 0.390 -0.8075 0.1703 0.0068 + 6153TIP3 OH241017 1.945 2.153 8.815 0.0361 -0.6344 0.1068 + 6153TIP3 H141018 1.945 2.128 8.907 1.1231 0.5372 0.4484 + 6153TIP3 H241019 1.891 2.087 8.772 -1.2097 -0.7074 1.7055 + 6154TIP3 OH241020 1.155 4.552 1.058 -0.4591 0.6446 0.2028 + 6154TIP3 H141021 1.076 4.511 1.092 -1.9461 0.5397 -2.9947 + 6154TIP3 H241022 1.125 4.606 0.985 2.4808 -0.4440 -2.0640 + 6155TIP3 OH241023 5.343 1.208 9.850 -0.1557 -0.1805 0.1860 + 6155TIP3 H141024 5.421 1.258 9.828 -0.7310 0.0296 -1.5029 + 6155TIP3 H241025 5.340 1.138 9.785 -1.1621 -0.3991 0.4562 + 6156TIP3 OH241026 1.552 5.669 7.473 -0.3347 0.0537 -0.5187 + 6156TIP3 H141027 1.472 5.694 7.425 -0.9841 1.8496 1.3356 + 6156TIP3 H241028 1.615 5.738 7.451 -0.3733 0.4337 0.5319 + 6157TIP3 OH241029 2.182 1.567 8.629 0.1424 0.5272 0.0235 + 6157TIP3 H141030 2.209 1.537 8.542 -1.6359 -1.2593 0.0167 + 6157TIP3 H241031 2.210 1.498 8.689 -1.5645 0.1090 0.3902 + 6158TIP3 OH241032 1.369 6.432 8.899 0.4976 0.3970 -0.1059 + 6158TIP3 H141033 1.452 6.452 8.856 0.7845 -0.9237 -0.2099 + 6158TIP3 H241034 1.390 6.430 8.992 1.0102 -1.6225 -0.2157 + 6159TIP3 OH241035 5.263 1.699 0.549 -0.0789 0.1254 -0.0700 + 6159TIP3 H141036 5.241 1.780 0.596 1.2037 0.5865 -0.2321 + 6159TIP3 H241037 5.298 1.641 0.616 -1.5227 -0.5424 0.1537 + 6160TIP3 OH241038 0.167 2.088 0.416 -0.7388 -0.7337 0.3915 + 6160TIP3 H141039 0.226 2.123 0.483 -1.5125 2.2648 -0.3451 + 6160TIP3 H241040 0.209 2.007 0.387 1.0331 -0.6637 2.4923 + 6161TIP3 OH241041 2.414 0.808 7.814 -0.5024 -0.0949 0.2518 + 6161TIP3 H141042 2.452 0.788 7.899 -0.4368 -0.7543 0.0753 + 6161TIP3 H241043 2.319 0.802 7.828 -0.4855 -0.4166 0.2285 + 6162TIP3 OH241044 1.826 0.209 0.122 -0.2673 0.0607 0.0092 + 6162TIP3 H141045 1.846 0.302 0.126 0.3143 -0.0727 3.1984 + 6162TIP3 H241046 1.739 0.202 0.161 -0.1700 -0.7534 0.0960 + 6163TIP3 OH241047 7.200 4.973 6.886 -0.4212 -0.0929 -0.6285 + 6163TIP3 H141048 7.137 5.030 6.843 0.0796 0.1206 -1.0962 + 6163TIP3 H241049 7.229 4.912 6.818 -1.0315 -0.9874 -0.1093 + 6164TIP3 OH241050 3.366 5.315 0.208 -0.6336 -0.6705 -0.3640 + 6164TIP3 H141051 3.416 5.265 0.272 -1.8658 -0.3923 0.8912 + 6164TIP3 H241052 3.307 5.251 0.167 -2.1222 -0.3457 1.1526 + 6165TIP3 OH241053 7.448 5.830 7.967 0.0977 0.0708 0.1600 + 6165TIP3 H141054 7.434 5.823 7.872 0.4704 0.4822 0.0720 + 6165TIP3 H241055 7.543 5.823 7.978 0.1343 0.8865 0.4214 + 6166TIP3 OH241056 3.936 6.992 1.526 -0.2521 0.3754 -0.4089 + 6166TIP3 H141057 3.970 6.918 1.475 0.1543 1.1159 -1.2455 + 6166TIP3 H241058 3.841 6.987 1.514 -0.2890 -0.3942 0.0993 + 6167TIP3 OH241059 2.981 6.455 1.389 0.2709 0.3424 0.5006 + 6167TIP3 H141060 2.886 6.448 1.397 -0.0221 1.3681 -1.3826 + 6167TIP3 H241061 3.011 6.365 1.380 -0.5606 0.0291 0.7749 + 6168TIP3 OH241062 5.603 4.223 8.793 0.4347 -0.0441 -0.2756 + 6168TIP3 H141063 5.560 4.289 8.847 -2.4454 -1.5313 -0.5652 + 6168TIP3 H241064 5.693 4.220 8.826 -0.0984 2.0098 1.6041 + 6169TIP3 OH241065 4.220 2.478 8.019 0.0111 -0.1802 0.0137 + 6169TIP3 H141066 4.305 2.475 7.976 -0.8213 -0.0020 -1.7341 + 6169TIP3 H241067 4.184 2.564 7.996 -0.8774 -0.4838 0.2176 + 6170TIP3 OH241068 3.976 5.418 7.787 0.3454 0.5224 -0.3410 + 6170TIP3 H141069 3.966 5.508 7.755 -2.6987 -0.6248 -3.1699 + 6170TIP3 H241070 3.918 5.413 7.862 -1.7297 0.3193 -1.8659 + 6171TIP3 OH241071 3.904 1.942 8.114 -0.1732 -0.2104 -0.7789 + 6171TIP3 H141072 3.949 1.920 8.196 -0.0901 1.0556 -0.4663 + 6171TIP3 H241073 3.859 2.024 8.132 -0.2853 0.0096 -1.9608 + 6172TIP3 OH241074 1.929 5.214 7.651 0.4407 0.5502 0.0288 + 6172TIP3 H141075 1.916 5.120 7.664 0.2389 0.4149 -1.0681 + 6172TIP3 H241076 1.943 5.223 7.557 0.0900 1.6659 0.0781 + 6173TIP3 OH241077 0.348 4.309 0.292 0.2260 0.0804 -0.9773 + 6173TIP3 H141078 0.409 4.377 0.262 0.3264 -0.4313 -1.9479 + 6173TIP3 H241079 0.402 4.249 0.344 0.1215 0.7641 -0.0425 + 6174TIP3 OH241080 1.003 6.411 2.789 0.5004 -0.2743 0.5048 + 6174TIP3 H141081 0.999 6.341 2.723 0.9235 -2.0458 2.2845 + 6174TIP3 H241082 0.962 6.487 2.745 -1.2883 -2.0062 -1.0294 + 6175TIP3 OH241083 4.391 2.954 6.520 -0.5385 -0.2141 0.2052 + 6175TIP3 H141084 4.437 2.874 6.544 0.9647 0.0562 -1.5067 + 6175TIP3 H241085 4.445 2.992 6.450 -1.0143 2.4604 1.1728 + 6176TIP3 OH241086 0.995 7.180 1.337 0.9260 0.5353 -0.0830 + 6176TIP3 H141087 1.061 7.235 1.293 -1.9450 4.2444 -0.2261 + 6176TIP3 H241088 1.026 7.174 1.428 2.3187 0.6425 -0.5238 + 6177TIP3 OH241089 1.342 0.149 8.136 -0.5084 -0.1705 0.2335 + 6177TIP3 H141090 1.388 0.076 8.095 -1.8915 -1.3942 0.7940 + 6177TIP3 H241091 1.334 0.123 8.228 1.2032 1.8386 1.0418 + 6178TIP3 OH241092 0.453 7.351 7.654 -0.4053 0.2145 0.5467 + 6178TIP3 H141093 0.422 7.409 7.724 -2.4666 -0.2095 0.0322 + 6178TIP3 H241094 0.505 7.409 7.598 0.4574 0.7744 1.8622 + 6179TIP3 OH241095 6.999 6.048 7.787 0.0056 0.1227 0.3742 + 6179TIP3 H141096 6.915 6.043 7.740 0.0191 1.1910 0.2191 + 6179TIP3 H241097 7.020 6.141 7.789 0.8553 -0.0729 1.0229 + 6180TIP3 OH241098 7.247 0.746 2.114 -0.1338 -0.0227 -0.2272 + 6180TIP3 H141099 7.257 0.838 2.089 1.3516 -0.5909 -1.9624 + 6180TIP3 H241100 7.337 0.715 2.125 -0.6418 -0.7621 2.5208 + 6181TIP3 OH241101 3.887 2.298 8.394 0.5291 -0.2666 -0.4861 + 6181TIP3 H141102 3.808 2.256 8.359 -0.2469 1.1085 -0.5017 + 6181TIP3 H241103 3.942 2.314 8.317 0.8922 -1.3506 -0.4592 + 6182TIP3 OH241104 0.236 2.093 9.842 -0.0307 0.0880 0.0185 + 6182TIP3 H141105 0.252 2.153 9.769 -0.0862 0.0517 -0.0235 + 6182TIP3 H241106 0.279 2.011 9.815 0.7885 0.3666 0.4549 + 6183TIP3 OH241107 5.952 1.540 9.316 1.0262 -0.0854 0.3841 + 6183TIP3 H141108 5.919 1.453 9.295 -1.1358 0.6689 0.4513 + 6183TIP3 H241109 6.031 1.524 9.367 0.5547 -2.0129 0.5753 + 6184TIP3 OH241110 3.703 5.552 1.251 -0.2679 0.1660 0.2859 + 6184TIP3 H141111 3.665 5.605 1.181 -0.6503 -0.0529 0.3249 + 6184TIP3 H241112 3.754 5.614 1.304 -0.1249 0.3640 -0.0791 + 6185TIP3 OH241113 6.883 5.411 8.925 0.3350 0.0054 -0.0822 + 6185TIP3 H141114 6.801 5.453 8.952 -1.2490 -2.6052 -0.4832 + 6185TIP3 H241115 6.886 5.422 8.830 0.0940 -0.4557 -0.1463 + 6186TIP3 OH241116 1.678 5.722 8.197 -0.2588 0.3874 0.2848 + 6186TIP3 H141117 1.692 5.690 8.107 0.4683 1.5306 -0.0307 + 6186TIP3 H241118 1.638 5.648 8.242 -1.4070 0.0599 -1.1856 + 6187TIP3 OH241119 1.910 3.462 7.436 -0.2971 0.1960 -0.3048 + 6187TIP3 H141120 1.834 3.405 7.444 -0.5301 0.2535 -1.7868 + 6187TIP3 H241121 1.874 3.548 7.415 0.1332 0.4596 0.0122 + 6188TIP3 OH241122 1.990 6.313 6.822 0.1954 -0.1613 -0.5263 + 6188TIP3 H141123 1.921 6.378 6.818 0.8386 0.7037 1.3269 + 6188TIP3 H241124 2.071 6.363 6.815 0.6774 -0.9860 -1.0507 + 6189TIP3 OH241125 4.646 3.629 6.766 0.2059 -0.5923 -0.6223 + 6189TIP3 H141126 4.637 3.722 6.785 0.0944 -0.7601 0.1718 + 6189TIP3 H241127 4.602 3.618 6.682 -1.7319 -0.2909 0.2834 + 6190TIP3 OH241128 2.256 1.952 8.661 0.0584 -0.3168 0.0922 + 6190TIP3 H141129 2.307 1.896 8.720 0.8071 1.0437 0.7913 + 6190TIP3 H241130 2.193 1.893 8.620 0.7444 -1.6392 0.8698 + 6191TIP3 OH241131 1.529 2.991 0.265 0.0785 0.1621 0.3668 + 6191TIP3 H141132 1.616 2.989 0.226 0.0000 -1.2928 0.2159 + 6191TIP3 H241133 1.538 2.943 0.347 -0.7241 -0.6395 0.0035 + 6192TIP3 OH241134 1.707 3.975 1.506 -0.4254 -0.4982 0.1949 + 6192TIP3 H141135 1.647 4.049 1.512 0.2082 0.1098 -0.6758 + 6192TIP3 H241136 1.738 3.962 1.595 -2.1992 -1.1575 0.7663 + 6193TIP3 OH241137 3.819 4.551 8.199 0.2706 -0.6386 0.2676 + 6193TIP3 H141138 3.746 4.609 8.221 -0.7190 -1.4537 -0.7419 + 6193TIP3 H241139 3.882 4.563 8.270 -1.1378 -0.4285 1.5093 + 6194TIP3 OH241140 4.589 3.702 2.428 -0.3046 -0.2665 0.0552 + 6194TIP3 H141141 4.524 3.748 2.481 -2.0849 -0.6539 -1.6751 + 6194TIP3 H241142 4.627 3.770 2.373 -2.4744 -0.6282 -2.0426 + 6195TIP3 OH241143 3.339 5.246 1.793 0.5182 0.0046 -0.9221 + 6195TIP3 H141144 3.374 5.334 1.803 0.2021 -0.0615 1.0393 + 6195TIP3 H241145 3.395 5.191 1.847 -0.5076 -0.6667 -0.5122 + 6196TIP3 OH241146 1.997 6.829 2.860 -0.2194 0.5948 -0.0733 + 6196TIP3 H141147 1.934 6.900 2.844 -1.9388 -0.8983 -0.2213 + 6196TIP3 H241148 1.944 6.756 2.892 1.7679 0.0093 2.1565 + 6197TIP3 OH241149 7.392 7.433 1.671 -0.3672 -0.3042 -0.3105 + 6197TIP3 H141150 7.391 7.337 1.674 1.2266 -0.3618 -0.4349 + 6197TIP3 H241151 7.483 7.455 1.648 -0.9251 1.2163 -1.2046 + 6198TIP3 OH241152 2.609 6.492 2.145 0.5679 0.6120 -0.0142 + 6198TIP3 H141153 2.699 6.459 2.148 0.3183 -0.0124 0.8675 + 6198TIP3 H241154 2.581 6.496 2.236 -0.6831 -0.2627 -0.3394 + 6199TIP3 OH241155 1.663 3.397 8.628 0.2300 0.0520 -0.8033 + 6199TIP3 H141156 1.583 3.347 8.612 1.1700 -1.0315 -2.4807 + 6199TIP3 H241157 1.700 3.360 8.708 0.0773 -0.8545 -1.1463 + 6200TIP3 OH241158 7.090 5.694 0.927 0.1594 -0.2261 0.5818 + 6200TIP3 H141159 7.036 5.752 0.981 1.3600 0.5840 0.9699 + 6200TIP3 H241160 7.179 5.708 0.960 1.0857 0.9000 -2.0876 + 6201TIP3 OH241161 5.072 6.823 0.072 -0.7430 0.7240 -0.7009 + 6201TIP3 H141162 5.095 6.905 0.116 -0.9947 0.6255 -0.3828 + 6201TIP3 H241163 4.981 6.834 0.047 -0.6897 0.6561 -0.9239 + 6202TIP3 OH241164 4.428 4.256 7.664 0.0685 0.1574 0.7767 + 6202TIP3 H141165 4.398 4.218 7.746 -2.1360 1.4130 0.6408 + 6202TIP3 H241166 4.397 4.347 7.667 0.9051 0.5510 -0.9764 + 6203TIP3 OH241167 4.292 0.497 0.396 0.0045 -0.1062 -0.3655 + 6203TIP3 H141168 4.249 0.562 0.340 2.8950 2.0961 -0.2204 + 6203TIP3 H241169 4.271 0.525 0.485 0.7570 0.3114 -0.3113 + 6204TIP3 OH241170 7.188 5.471 9.952 0.0497 -0.0266 -0.4961 + 6204TIP3 H141171 7.241 5.545 9.922 1.5430 -0.3716 1.1278 + 6204TIP3 H241172 7.165 5.494 10.042 0.0942 -1.3242 -0.1414 + 6205TIP3 OH241173 4.917 7.069 1.766 -0.1656 0.0379 -0.1569 + 6205TIP3 H141174 4.844 7.047 1.823 -0.2348 -0.4099 -0.4130 + 6205TIP3 H241175 4.979 7.115 1.823 -0.7977 0.7416 -0.0207 + 6206TIP3 OH241176 1.837 7.204 0.498 0.3375 -0.1919 0.1054 + 6206TIP3 H141177 1.768 7.265 0.524 -2.1343 -3.3210 1.4977 + 6206TIP3 H241178 1.892 7.194 0.576 1.6440 1.2342 -0.5744 + 6207TIP3 OH241179 2.643 5.797 0.823 -0.5549 0.3824 0.1077 + 6207TIP3 H141180 2.567 5.810 0.881 -1.3053 0.9912 -0.9956 + 6207TIP3 H241181 2.694 5.728 0.867 -0.8126 1.1966 1.7719 + 6208TIP3 OH241182 6.544 4.327 2.629 0.2578 -0.2109 -0.0270 + 6208TIP3 H141183 6.618 4.376 2.593 -2.6336 4.3255 -0.4826 + 6208TIP3 H241184 6.487 4.310 2.554 -1.3619 0.7424 0.9336 + 6209TIP3 OH241185 0.081 1.486 2.978 -0.3841 0.3939 -0.0821 + 6209TIP3 H141186 0.080 1.582 2.976 0.5733 0.4529 0.9974 + 6209TIP3 H241187 0.061 1.464 3.069 -3.3066 -0.5566 -0.8597 + 6210TIP3 OH241188 4.184 2.089 8.122 0.1367 0.1088 0.1723 + 6210TIP3 H141189 4.223 2.053 8.043 -1.1216 0.2023 -0.5167 + 6210TIP3 H241190 4.221 2.036 8.193 -1.0705 -2.1322 -0.7402 + 6211TIP3 OH241191 6.865 1.397 9.440 -0.5374 -1.1854 -0.0085 + 6211TIP3 H141192 6.931 1.360 9.498 1.7590 2.9555 0.4409 + 6211TIP3 H241193 6.786 1.347 9.458 1.8323 -4.8295 1.2207 + 6212TIP3 OH241194 5.652 2.357 0.398 0.3757 0.3194 0.0343 + 6212TIP3 H141195 5.723 2.358 0.333 -0.0305 -0.2350 -0.4208 + 6212TIP3 H241196 5.639 2.450 0.420 0.3589 0.5332 -0.8452 + 6213TIP3 OH241197 5.164 0.805 7.521 0.1174 -0.7654 0.3612 + 6213TIP3 H141198 5.098 0.860 7.479 0.8168 -0.3310 -0.1851 + 6213TIP3 H241199 5.195 0.858 7.595 1.6601 0.1303 -0.8691 + 6214TIP3 OH241200 7.148 3.870 3.029 -0.2648 0.6755 -0.0235 + 6214TIP3 H141201 7.240 3.852 3.048 -0.7329 0.6336 2.6355 + 6214TIP3 H241202 7.104 3.863 3.114 -2.6212 1.4271 -1.0826 + 6215TIP3 OH241203 1.826 3.513 2.304 -0.1778 -0.4690 -0.8416 + 6215TIP3 H141204 1.875 3.431 2.296 -1.0754 -0.8710 -2.6899 + 6215TIP3 H241205 1.757 3.494 2.367 0.3655 -0.7244 -0.3093 + 6216TIP3 OH241206 3.734 2.451 6.531 0.3786 -0.2084 -0.0055 + 6216TIP3 H141207 3.811 2.468 6.586 0.0607 0.5259 0.2139 + 6216TIP3 H241208 3.677 2.398 6.587 -0.6096 1.7836 0.9499 + 6217TIP3 OH241209 6.513 5.977 7.425 0.4817 -0.0973 0.5182 + 6217TIP3 H141210 6.532 6.002 7.335 -2.1849 0.6180 0.0731 + 6217TIP3 H241211 6.513 6.059 7.474 2.3865 -0.5269 1.3384 + 6218TIP3 OH241212 5.834 1.995 8.065 -0.1643 0.0335 0.1092 + 6218TIP3 H141213 5.899 2.027 8.128 1.0211 1.9720 -1.9491 + 6218TIP3 H241214 5.877 1.921 8.022 -0.0532 0.1329 0.0474 + 6219TIP3 OH241215 2.968 3.032 1.234 -0.6480 -0.1092 0.0821 + 6219TIP3 H141216 3.039 3.096 1.228 -0.6771 -0.1637 -1.1429 + 6219TIP3 H241217 2.942 3.016 1.143 -2.1562 -0.1753 0.4961 + 6220TIP3 OH241218 3.653 3.245 6.690 -0.1775 0.1860 -0.5472 + 6220TIP3 H141219 3.658 3.226 6.784 -0.1542 2.2445 -0.0929 + 6220TIP3 H241220 3.628 3.162 6.651 -0.4264 -0.6728 1.3066 + 6221TIP3 OH241221 5.549 4.411 1.124 -0.1673 -0.4071 0.1430 + 6221TIP3 H141222 5.502 4.487 1.091 -0.0163 -0.8177 -1.0837 + 6221TIP3 H241223 5.612 4.446 1.187 0.4533 0.5937 -0.9954 + 6222TIP3 OH241224 4.738 2.452 0.729 -0.3755 0.0689 0.1838 + 6222TIP3 H141225 4.714 2.545 0.734 -1.4339 -0.2625 2.4291 + 6222TIP3 H241226 4.700 2.422 0.646 0.6446 1.7791 -0.9562 + 6223TIP3 OH241227 5.429 2.417 0.085 0.5150 -0.2520 0.2473 + 6223TIP3 H141228 5.477 2.480 0.138 -1.6092 0.8212 1.0263 + 6223TIP3 H241229 5.350 2.464 0.058 -0.5516 -2.1952 -0.1766 + 6224TIP3 OH241230 6.976 2.485 6.756 -0.2866 -0.4549 -0.1850 + 6224TIP3 H141231 7.048 2.523 6.706 1.2665 -0.1241 2.1687 + 6224TIP3 H241232 7.017 2.423 6.815 -2.0356 -0.8378 0.7170 + 6225TIP3 OH241233 3.370 3.250 1.066 -0.6358 0.4465 -0.4092 + 6225TIP3 H141234 3.360 3.219 1.156 -0.1842 -4.9422 -1.8563 + 6225TIP3 H241235 3.280 3.267 1.037 -0.8326 1.6221 0.8261 + 6226TIP3 OH241236 3.801 4.128 7.608 -0.1781 -0.0011 -0.4268 + 6226TIP3 H141237 3.729 4.182 7.641 -0.2552 0.6121 -1.5415 + 6226TIP3 H241238 3.880 4.166 7.647 -0.3078 0.3900 -0.5448 + 6227TIP3 OH241239 7.462 1.657 1.635 -0.4316 -0.0441 -0.2700 + 6227TIP3 H141240 7.383 1.622 1.594 0.1666 -1.8008 -0.0091 + 6227TIP3 H241241 7.534 1.619 1.585 0.2604 0.2249 0.5048 + 6228TIP3 OH241242 2.601 1.276 7.960 -0.1441 -0.2466 0.0342 + 6228TIP3 H141243 2.634 1.192 7.927 1.7824 0.8423 -0.9650 + 6228TIP3 H241244 2.597 1.332 7.883 0.7869 1.2429 1.0129 + 6229TIP3 OH241245 1.386 7.533 9.378 0.2905 -0.1438 -0.2271 + 6229TIP3 H141246 1.296 7.528 9.410 -0.3401 0.3963 -1.8091 + 6229TIP3 H241247 1.412 7.441 9.367 -0.0829 -0.3071 0.1978 + 6230TIP3 OH241248 1.379 7.312 8.659 -0.4715 0.0166 -0.4632 + 6230TIP3 H141249 1.323 7.234 8.656 -0.0472 -0.3069 -0.1716 + 6230TIP3 H241250 1.387 7.339 8.568 -0.5380 -0.3465 -0.5792 + 6231TIP3 OH241251 2.579 1.998 8.861 0.8023 0.4990 0.1997 + 6231TIP3 H141252 2.658 1.947 8.877 2.6610 3.6989 2.5033 + 6231TIP3 H241253 2.509 1.951 8.906 0.9774 -2.9235 -2.6975 + 6232TIP3 OH241254 0.508 5.102 7.166 0.1127 0.0016 -0.4547 + 6232TIP3 H141255 0.534 5.193 7.156 0.2313 0.0243 0.0485 + 6232TIP3 H241256 0.541 5.076 7.252 -0.7183 -0.2366 -0.1915 + 6233TIP3 OH241257 6.012 4.801 7.839 0.0335 -0.1661 -0.1238 + 6233TIP3 H141258 6.081 4.834 7.782 -0.5282 1.6907 0.2009 + 6233TIP3 H241259 6.049 4.807 7.927 -0.0655 -0.4507 -0.0629 + 6234TIP3 OH241260 2.980 3.575 9.941 0.0460 0.2446 0.3619 + 6234TIP3 H141261 2.953 3.485 9.960 2.3059 -0.5471 0.0444 + 6234TIP3 H241262 2.998 3.575 9.847 -1.1501 1.3961 0.1083 + 6235TIP3 OH241263 0.409 6.934 3.407 0.0054 -0.5022 0.1015 + 6235TIP3 H141264 0.488 6.902 3.363 0.6957 0.2207 0.7935 + 6235TIP3 H241265 0.389 6.867 3.472 -0.6471 -1.2584 -0.8432 + 6236TIP3 OH241266 3.611 4.268 6.906 -0.4447 -0.0257 0.2120 + 6236TIP3 H141267 3.689 4.213 6.901 -0.5675 -0.2768 0.8940 + 6236TIP3 H241268 3.637 4.351 6.865 0.0309 -0.2678 0.0207 + 6237TIP3 OH241269 1.717 2.709 1.603 -0.3768 -0.1206 0.7400 + 6237TIP3 H141270 1.715 2.648 1.677 0.5128 -1.0331 0.0327 + 6237TIP3 H241271 1.752 2.790 1.640 -0.9605 -0.2262 1.5469 + 6238TIP3 OH241272 3.616 3.477 0.345 0.0090 -0.1223 0.0491 + 6238TIP3 H141273 3.579 3.394 0.315 -1.2369 -0.2548 1.8187 + 6238TIP3 H241274 3.549 3.542 0.323 1.1876 0.5552 -1.7839 + 6239TIP3 OH241275 3.344 1.027 8.697 -0.0308 0.0420 -0.2133 + 6239TIP3 H141276 3.255 1.062 8.705 0.2797 0.8479 -0.1616 + 6239TIP3 H241277 3.357 1.014 8.603 0.4800 1.8218 -0.4322 + 6240TIP3 OH241278 1.653 2.390 2.434 0.5918 -0.3554 -0.1790 + 6240TIP3 H141279 1.605 2.367 2.355 0.3448 -0.8674 0.1154 + 6240TIP3 H241280 1.625 2.479 2.454 -0.9997 -0.9800 0.5420 + 6241TIP3 OH241281 3.132 6.741 8.526 0.6086 -0.4897 0.3938 + 6241TIP3 H141282 3.086 6.675 8.474 0.7210 -0.5664 0.3925 + 6241TIP3 H241283 3.102 6.825 8.490 1.2501 -0.5475 -0.2844 + 6242TIP3 OH241284 5.742 5.219 10.026 0.4388 0.5184 0.3022 + 6242TIP3 H141285 5.683 5.289 9.996 -0.4980 -0.2386 0.3260 + 6242TIP3 H241286 5.803 5.263 10.086 -0.0763 1.3272 0.2528 + 6243TIP3 OH241287 1.649 3.860 7.485 -0.0188 0.1166 -0.4621 + 6243TIP3 H141288 1.620 3.827 7.570 1.1799 -1.6944 -0.6865 + 6243TIP3 H241289 1.618 3.950 7.482 0.5642 0.4876 2.2307 + 6244TIP3 OH241290 6.437 0.117 0.559 0.2238 -0.3940 0.2379 + 6244TIP3 H141291 6.366 0.057 0.581 0.3855 -0.5355 0.3828 + 6244TIP3 H241292 6.514 0.079 0.602 -0.1566 1.3297 2.5895 + 6245TIP3 OH241293 0.802 7.460 3.327 0.1635 -0.0957 -0.2938 + 6245TIP3 H141294 0.806 7.383 3.385 0.8097 -0.9587 -1.4414 + 6245TIP3 H241295 0.708 7.478 3.319 0.0653 1.3890 2.6788 + 6246TIP3 OH241296 4.148 3.815 7.179 0.4503 -0.4088 -0.2867 + 6246TIP3 H141297 4.056 3.794 7.162 0.6143 -0.8613 -0.6536 + 6246TIP3 H241298 4.149 3.909 7.197 -0.4833 -0.8244 2.4834 + 6247TIP3 OH241299 6.050 3.203 6.989 0.3518 -0.2552 -0.1444 + 6247TIP3 H141300 5.971 3.252 6.967 -0.7588 -1.0904 1.7411 + 6247TIP3 H241301 6.122 3.264 6.973 -0.8113 1.1354 -0.2125 + 6248TIP3 OH241302 6.330 5.098 9.365 -0.2479 0.1395 0.3214 + 6248TIP3 H141303 6.297 5.112 9.277 1.7521 -1.5254 -0.7949 + 6248TIP3 H241304 6.370 5.182 9.389 -0.5769 0.5253 -0.4561 + 6249TIP3 OH241305 1.633 4.164 0.655 0.3168 -0.2592 0.3886 + 6249TIP3 H141306 1.615 4.116 0.736 1.4557 1.6529 1.8728 + 6249TIP3 H241307 1.576 4.240 0.659 -2.6965 -2.0714 -2.7400 + 6250TIP3 OH241308 6.996 3.755 2.625 -0.1453 -0.5819 -0.1187 + 6250TIP3 H141309 7.065 3.719 2.570 -0.4810 -0.5455 -0.5631 + 6250TIP3 H241310 6.916 3.713 2.594 -0.5186 0.4159 -0.5449 + 6251TIP3 OH241311 3.440 5.668 9.949 0.6573 0.5545 0.3996 + 6251TIP3 H141312 3.371 5.723 9.911 0.9155 1.5959 1.3683 + 6251TIP3 H241313 3.396 5.586 9.971 0.2409 0.3774 -0.9935 + 6252TIP3 OH241314 4.892 3.969 8.576 -0.1830 0.3803 0.2495 + 6252TIP3 H141315 4.943 3.938 8.650 0.2873 2.7314 1.0064 + 6252TIP3 H241316 4.847 3.892 8.543 1.8525 -1.2868 1.1518 + 6253TIP3 OH241317 2.697 6.988 0.533 -0.1955 -0.1340 -0.3439 + 6253TIP3 H141318 2.720 7.080 0.525 -1.7579 0.1554 -2.0532 + 6253TIP3 H241319 2.607 6.982 0.503 -0.8629 -1.9228 1.6691 + 6254TIP3 OH241320 5.947 4.218 0.329 -0.3495 0.4757 -0.2030 + 6254TIP3 H141321 5.974 4.231 0.238 -0.2451 1.0129 -0.1032 + 6254TIP3 H241322 5.949 4.306 0.367 -1.5487 0.4348 0.0035 + 6255TIP3 OH241323 3.216 2.584 0.077 0.1490 -0.4578 -0.1437 + 6255TIP3 H141324 3.177 2.546 0.156 1.2091 -1.3021 -0.0063 + 6255TIP3 H241325 3.156 2.656 0.054 -1.0497 -1.2105 0.4873 + 6256TIP3 OH241326 2.213 1.180 0.768 0.1697 0.1151 -0.2603 + 6256TIP3 H141327 2.138 1.191 0.826 -0.9369 1.4761 -1.8578 + 6256TIP3 H241328 2.177 1.140 0.689 1.2750 0.0439 -0.7457 + 6257TIP3 OH241329 1.420 3.301 8.408 -0.2245 -0.2278 0.8682 + 6257TIP3 H141330 1.352 3.344 8.461 0.4774 2.4466 -0.2100 + 6257TIP3 H241331 1.420 3.210 8.438 -1.9475 0.4479 3.2524 + 6258TIP3 OH241332 6.418 5.025 7.794 -0.0831 -0.9044 -0.3837 + 6258TIP3 H141333 6.491 4.971 7.763 -0.6948 -1.8271 -0.2433 + 6258TIP3 H241334 6.450 5.115 7.785 1.0902 -1.2917 -0.2741 + 6259TIP3 OH241335 2.987 1.901 2.639 -0.2667 -0.1953 -0.1262 + 6259TIP3 H141336 3.062 1.919 2.582 -0.2307 -1.2729 -0.4504 + 6259TIP3 H241337 2.995 1.963 2.711 0.0083 0.8134 -1.0085 + 6260TIP3 OH241338 0.086 0.103 6.897 0.2024 0.3240 0.5651 + 6260TIP3 H141339 0.097 0.009 6.910 0.8273 0.0330 -1.5594 + 6260TIP3 H241340 0.103 0.115 6.803 -1.6771 2.2973 0.4147 + 6261TIP3 OH241341 1.712 2.464 0.149 -0.1623 -0.4569 0.3742 + 6261TIP3 H141342 1.751 2.516 0.079 1.3677 -0.9782 0.7976 + 6261TIP3 H241343 1.738 2.509 0.229 -0.1350 -0.9952 0.6738 + 6262TIP3 OH241344 5.874 5.329 0.625 -0.7561 0.4469 -0.3009 + 6262TIP3 H141345 5.837 5.242 0.639 0.4431 -0.3210 -1.6626 + 6262TIP3 H241346 5.829 5.384 0.689 -2.4613 -0.9026 -0.2474 + 6263TIP3 OH241347 3.188 3.475 0.821 0.0604 -0.1734 -0.8768 + 6263TIP3 H141348 3.189 3.387 0.784 -0.1364 -0.2755 -0.6465 + 6263TIP3 H241349 3.123 3.522 0.770 -2.8910 -1.3029 1.5247 + 6264TIP3 OH241350 4.663 2.178 6.648 0.2282 0.2181 0.1027 + 6264TIP3 H141351 4.607 2.142 6.579 0.8125 -1.5919 0.5202 + 6264TIP3 H241352 4.750 2.143 6.629 0.6370 0.6922 1.0645 + 6265TIP3 OH241353 2.212 2.470 8.316 -0.2380 -0.2825 -0.3661 + 6265TIP3 H141354 2.299 2.433 8.301 0.5403 1.4209 -0.3165 + 6265TIP3 H241355 2.211 2.491 8.409 -1.0410 -1.0567 -0.1880 + 6266TIP3 OH241356 0.517 7.513 1.279 -0.2168 0.4396 0.7557 + 6266TIP3 H141357 0.563 7.577 1.224 0.1553 -0.8581 -0.4941 + 6266TIP3 H241358 0.555 7.525 1.366 1.5312 0.3291 0.0445 + 6267TIP3 OH241359 5.999 6.714 0.240 0.0463 0.1054 0.0323 + 6267TIP3 H141360 6.003 6.638 0.182 -1.0019 0.4314 -0.4885 + 6267TIP3 H241361 6.036 6.786 0.189 -1.1751 0.4656 -0.3858 + 6268TIP3 OH241362 6.936 4.775 10.033 -0.2199 -0.2498 -0.0802 + 6268TIP3 H141363 6.943 4.680 10.037 -1.4757 -0.4130 -1.0483 + 6268TIP3 H241364 6.996 4.801 9.963 -0.2572 -0.3904 -0.1651 + 6269TIP3 OH241365 4.574 4.116 8.665 -0.1890 0.3744 0.7887 + 6269TIP3 H141366 4.586 4.038 8.720 -0.8076 0.7021 1.4097 + 6269TIP3 H241367 4.660 4.157 8.662 -0.0888 0.2061 1.2931 + 6270TIP3 OH241368 3.438 4.476 0.431 0.7719 -0.7387 -0.1527 + 6270TIP3 H141369 3.509 4.488 0.368 0.3905 -0.1246 -0.4806 + 6270TIP3 H241370 3.392 4.560 0.431 -0.0302 -1.1681 -0.0396 + 6271TIP3 OH241371 2.443 0.316 1.471 -0.0799 -0.2158 -0.5386 + 6271TIP3 H141372 2.362 0.289 1.514 -0.2975 -0.2228 -0.9469 + 6271TIP3 H241373 2.462 0.403 1.507 -0.2475 -0.2319 -0.4124 + 6272TIP3 OH241374 0.112 0.027 3.075 -0.1085 -0.3712 -0.2768 + 6272TIP3 H141375 0.183 0.028 3.140 0.3055 1.5909 -0.7029 + 6272TIP3 H241376 0.033 0.010 3.126 0.2918 0.5331 0.6779 + 6273TIP3 OH241377 6.278 3.579 1.931 0.3262 -0.5254 0.3756 + 6273TIP3 H141378 6.357 3.601 1.882 0.1473 0.7134 0.6120 + 6273TIP3 H241379 6.217 3.649 1.911 -1.1182 -1.9929 -0.6410 + 6274TIP3 OH241380 1.403 2.678 0.284 0.2702 -0.0038 -0.2654 + 6274TIP3 H141381 1.455 2.725 0.349 -0.1638 -0.7247 0.6242 + 6274TIP3 H241382 1.430 2.715 0.200 1.0669 0.7242 0.2983 + 6275TIP3 OH241383 3.231 1.466 1.326 -0.9045 -0.1767 0.1797 + 6275TIP3 H141384 3.292 1.450 1.255 -0.4013 1.2365 0.2622 + 6275TIP3 H241385 3.226 1.383 1.373 1.5081 -0.1437 0.5937 + 6276TIP3 OH241386 5.848 0.322 9.954 0.2959 0.5717 -0.1320 + 6276TIP3 H141387 5.767 0.339 10.002 -0.4298 -0.4595 -0.9403 + 6276TIP3 H241388 5.917 0.352 10.012 -0.6806 2.0844 0.3156 + 6277TIP3 OH241389 5.864 0.582 8.858 -0.4865 0.2973 0.0961 + 6277TIP3 H141390 5.855 0.515 8.790 0.1514 2.0217 -1.7853 + 6277TIP3 H241391 5.793 0.643 8.840 -0.3115 0.7852 1.0099 + 6278TIP3 OH241392 0.996 1.810 7.584 0.2874 -0.3808 -0.3679 + 6278TIP3 H141393 0.922 1.752 7.566 -0.4410 0.5438 -0.4443 + 6278TIP3 H241394 0.963 1.898 7.563 1.0302 0.1763 0.7251 + 6279TIP3 OH241395 3.699 6.170 8.225 0.1391 0.1264 1.7730 + 6279TIP3 H141396 3.685 6.096 8.283 0.3229 -1.7538 -0.4179 + 6279TIP3 H241397 3.782 6.208 8.254 0.3093 -0.8501 2.6180 + 6280TIP3 OH241398 3.558 2.125 9.245 0.2922 -0.5797 -0.4168 + 6280TIP3 H141399 3.543 2.205 9.193 1.1700 -0.7449 -0.9491 + 6280TIP3 H241400 3.470 2.091 9.261 -0.0978 0.4607 -0.2343 + 6281TIP3 OH241401 2.163 6.600 0.656 -0.3156 0.0456 0.3821 + 6281TIP3 H141402 2.132 6.661 0.589 -1.4566 -1.9566 -1.0413 + 6281TIP3 H241403 2.117 6.627 0.735 -0.5788 1.1894 -0.1305 + 6282TIP3 OH241404 6.778 3.298 1.637 -0.3132 -0.0712 0.3959 + 6282TIP3 H141405 6.786 3.205 1.659 0.9910 0.4534 2.3769 + 6282TIP3 H241406 6.685 3.309 1.618 -0.8758 -1.4331 2.0204 + 6283TIP3 OH241407 2.128 4.251 8.884 0.1164 0.7005 0.1878 + 6283TIP3 H141408 2.137 4.254 8.979 1.1346 3.8478 0.1072 + 6283TIP3 H241409 2.217 4.245 8.851 -0.2674 -1.5276 -0.6715 + 6284TIP3 OH241410 6.296 5.375 2.366 0.5177 -0.0554 -0.2441 + 6284TIP3 H141411 6.362 5.443 2.382 0.8708 -0.5904 0.6532 + 6284TIP3 H241412 6.277 5.383 2.272 -1.7760 3.3676 0.3222 + 6285TIP3 OH241413 6.654 6.007 8.614 0.3326 -0.6208 -0.5443 + 6285TIP3 H141414 6.568 6.008 8.656 1.0759 1.9387 1.1361 + 6285TIP3 H241415 6.635 5.987 8.522 -1.8432 -1.8454 0.1009 + 6286TIP3 OH241416 1.109 0.003 1.407 0.1374 -0.1144 0.1706 + 6286TIP3 H141417 1.040 0.064 1.432 1.3826 1.0491 0.9407 + 6286TIP3 H241418 1.114 0.009 1.312 -1.8158 -1.3918 -0.0715 + 6287TIP3 OH241419 5.337 3.882 9.953 -0.0013 -0.5527 0.7206 + 6287TIP3 H141420 5.390 3.819 9.905 -0.3985 -1.8412 1.9045 + 6287TIP3 H241421 5.318 3.951 9.890 -0.6706 -2.2524 -1.0355 + 6288TIP3 OH241422 4.967 0.802 0.062 -0.3365 0.2552 0.6750 + 6288TIP3 H141423 4.980 0.759 0.146 0.5139 -0.4452 0.1960 + 6288TIP3 H241424 5.052 0.842 0.041 -0.3757 -0.0386 -0.0969 + 6289TIP3 OH241425 0.951 0.236 8.579 -0.4825 0.2680 -0.3045 + 6289TIP3 H141426 0.886 0.178 8.540 -0.5386 0.4085 -0.4210 + 6289TIP3 H241427 0.958 0.309 8.517 -0.5497 0.4780 -0.0653 + 6290TIP3 OH241428 3.026 2.564 0.824 0.8668 -0.5800 0.1344 + 6290TIP3 H141429 3.088 2.562 0.751 -0.1974 1.0848 -0.8853 + 6290TIP3 H241430 2.958 2.501 0.800 -0.1068 0.8127 -0.9857 + 6291TIP3 OH241431 0.395 2.131 0.172 -0.0079 0.3549 -0.3540 + 6291TIP3 H141432 0.427 2.221 0.171 0.9872 0.0137 -0.9557 + 6291TIP3 H241433 0.309 2.136 0.131 -0.9438 1.3446 1.5996 + 6292TIP3 OH241434 4.823 0.579 2.722 0.2854 -0.2357 0.1873 + 6292TIP3 H141435 4.819 0.598 2.628 1.9048 1.0845 0.3339 + 6292TIP3 H241436 4.894 0.517 2.731 0.1411 -0.3532 0.5466 + 6293TIP3 OH241437 2.701 2.943 7.378 0.1499 -0.1890 0.1872 + 6293TIP3 H141438 2.739 2.912 7.296 2.5045 -0.7899 1.3926 + 6293TIP3 H241439 2.642 2.873 7.405 -1.3133 0.3899 -1.3404 + 6294TIP3 OH241440 0.383 0.790 9.798 0.1443 -0.8575 0.3768 + 6294TIP3 H141441 0.471 0.753 9.808 0.1270 -0.7111 1.2046 + 6294TIP3 H241442 0.324 0.717 9.818 0.0903 -0.8109 0.3889 + 6295TIP3 OH241443 7.065 0.304 2.360 -0.2037 -0.5957 -0.0199 + 6295TIP3 H141444 7.094 0.284 2.271 1.5067 1.6770 -0.0936 + 6295TIP3 H241445 6.988 0.359 2.348 -1.0823 -1.7872 -0.0007 + 6296TIP3 OH241446 3.579 2.592 6.827 0.4177 -0.1021 0.3959 + 6296TIP3 H141447 3.594 2.638 6.745 -0.3447 -0.8966 -0.2057 + 6296TIP3 H241448 3.487 2.565 6.824 0.5556 -0.7261 1.2065 + 6297TIP3 OH241449 4.339 3.141 7.359 -0.0361 0.1348 0.3354 + 6297TIP3 H141450 4.284 3.206 7.315 0.7008 1.7404 1.6538 + 6297TIP3 H241451 4.391 3.102 7.289 -1.2346 0.2138 -0.6286 + 6298TIP3 OH241452 3.095 1.778 9.599 -0.3517 -0.0368 0.3354 + 6298TIP3 H141453 3.190 1.773 9.599 -0.3872 -0.9523 0.2242 + 6298TIP3 H241454 3.070 1.754 9.689 -0.4796 -0.0752 0.2909 + 6299TIP3 OH241455 4.119 1.337 7.624 -0.0633 -0.5085 -0.0136 + 6299TIP3 H141456 4.105 1.427 7.596 -1.3582 -0.8114 -0.3895 + 6299TIP3 H241457 4.213 1.332 7.641 -0.0342 1.0130 0.4143 + 6300TIP3 OH241458 4.156 1.932 1.406 0.5289 0.4090 -0.0396 + 6300TIP3 H141459 4.161 1.985 1.485 1.7810 -0.1693 0.2984 + 6300TIP3 H241460 4.184 1.991 1.336 1.0920 0.4457 0.2100 + 6301TIP3 OH241461 7.243 5.326 1.426 0.2052 0.5280 0.0495 + 6301TIP3 H141462 7.292 5.378 1.490 0.9015 -1.9543 1.6428 + 6301TIP3 H241463 7.151 5.343 1.447 0.3432 2.6908 -0.8490 + 6302TIP3 OH241464 4.855 3.942 0.375 -0.2419 0.6122 0.0661 + 6302TIP3 H141465 4.786 3.993 0.332 -0.0727 0.9729 0.2166 + 6302TIP3 H241466 4.916 4.008 0.408 1.1009 0.2735 -1.6015 + 6303TIP3 OH241467 4.821 7.112 9.892 -0.1442 -0.4891 0.6551 + 6303TIP3 H141468 4.808 7.109 9.798 -1.3162 3.6499 0.4973 + 6303TIP3 H241469 4.795 7.025 9.922 -0.5167 -1.6900 -2.7240 + 6304TIP3 OH241470 6.384 4.036 2.907 0.7337 0.1310 0.2361 + 6304TIP3 H141471 6.364 4.005 2.996 0.0748 -0.2736 -0.0395 + 6304TIP3 H241472 6.364 4.129 2.909 0.6468 0.1080 0.4948 + 6305TIP3 OH241473 6.394 4.090 1.424 0.4617 -0.3537 -1.2058 + 6305TIP3 H141474 6.450 4.160 1.392 -0.4619 0.2130 -1.6141 + 6305TIP3 H241475 6.368 4.041 1.346 -1.7502 0.9986 -1.3834 + 6306TIP3 OH241476 6.943 4.485 10.064 -0.0857 0.4821 0.0788 + 6306TIP3 H141477 6.850 4.467 10.055 0.2759 -1.1917 -0.9000 + 6306TIP3 H241478 6.986 4.406 10.030 1.6877 0.9265 1.1243 + 6307TIP3 OH241479 4.454 7.536 2.386 -0.2134 -0.2164 -0.7877 + 6307TIP3 H141480 4.406 7.528 2.468 -1.7156 2.0022 -1.3671 + 6307TIP3 H241481 4.546 7.534 2.412 -0.6532 0.1355 0.9116 + 6308TIP3 OH241482 0.872 0.484 1.162 0.0478 -0.1128 -0.5807 + 6308TIP3 H141483 0.910 0.499 1.249 0.3732 0.5652 -0.8379 + 6308TIP3 H241484 0.942 0.508 1.101 -0.3601 -0.0941 -1.0413 + 6309TIP3 OH241485 0.102 1.895 9.219 0.5176 -0.2486 0.6525 + 6309TIP3 H141486 0.192 1.890 9.252 0.5975 -0.7025 0.3771 + 6309TIP3 H241487 0.048 1.859 9.290 0.6867 -1.2112 0.3172 + 6310TIP3 OH241488 3.413 0.175 9.293 -0.6067 0.3167 -0.5749 + 6310TIP3 H141489 3.455 0.109 9.349 1.3053 -0.5875 -2.8808 + 6310TIP3 H241490 3.322 0.145 9.284 -0.1532 -1.2304 -0.3689 + 6311TIP3 OH241491 0.075 0.696 1.546 0.4515 -0.5923 0.2636 + 6311TIP3 H141492 -0.002 0.753 1.544 0.6304 -0.3772 -1.0946 + 6311TIP3 H241493 0.048 0.618 1.497 0.7044 -1.0602 0.8461 + 6312TIP3 OH241494 5.692 2.533 8.161 0.2458 -0.0226 0.1326 + 6312TIP3 H141495 5.601 2.557 8.143 0.5619 1.5131 0.3845 + 6312TIP3 H241496 5.706 2.452 8.114 -0.8498 0.4750 -1.0931 + 6313TIP3 OH241497 4.421 4.432 1.405 0.4419 0.2434 -0.1250 + 6313TIP3 H141498 4.380 4.515 1.432 -1.4517 -0.9201 0.7737 + 6313TIP3 H241499 4.445 4.389 1.487 0.6155 -0.4815 -0.5463 + 6314TIP3 OH241500 5.249 3.959 1.293 0.2451 0.1805 -0.3847 + 6314TIP3 H141501 5.212 4.007 1.367 0.9390 0.0637 0.0508 + 6314TIP3 H241502 5.299 3.887 1.333 0.0772 -0.2868 -0.9896 + 6315TIP3 OH241503 2.171 4.276 6.567 0.0687 0.6043 0.3430 + 6315TIP3 H141504 2.142 4.260 6.656 -0.4827 2.3761 0.5314 + 6315TIP3 H241505 2.090 4.279 6.515 0.2430 1.1212 0.0832 + 6316TIP3 OH241506 1.814 1.069 0.080 0.2134 0.0972 0.2014 + 6316TIP3 H141507 1.814 1.008 0.006 0.7594 -0.9287 1.0190 + 6316TIP3 H241508 1.745 1.037 0.138 -0.7344 1.3404 -0.1720 + 6317TIP3 OH241509 4.962 5.165 8.717 -0.8311 -0.7216 0.6658 + 6317TIP3 H141510 4.907 5.093 8.687 -0.2735 -0.5926 -0.7649 + 6317TIP3 H241511 5.048 5.125 8.730 -0.9890 -0.7084 1.8565 + 6318TIP3 OH241512 7.447 7.417 8.556 -0.4076 0.5190 -0.1309 + 6318TIP3 H141513 7.380 7.353 8.531 -0.8616 0.6775 0.6692 + 6318TIP3 H241514 7.498 7.374 8.623 0.7656 0.1293 -1.2298 + 6319TIP3 OH241515 6.449 0.440 9.525 0.1464 -0.0212 -0.4478 + 6319TIP3 H141516 6.354 0.434 9.530 0.1718 0.5075 1.0618 + 6319TIP3 H241517 6.466 0.480 9.439 -1.0428 0.9944 -0.2360 + 6320TIP3 OH241518 6.936 2.809 1.080 0.4401 -0.1010 -0.1342 + 6320TIP3 H141519 6.946 2.720 1.114 -0.5903 -0.2022 -0.0728 + 6320TIP3 H241520 6.881 2.799 1.002 -1.0908 0.6429 0.8021 + 6321TIP3 OH241521 7.004 1.243 7.468 -0.1489 -0.8219 -0.2579 + 6321TIP3 H141522 7.061 1.315 7.498 1.1150 -2.0242 0.3612 + 6321TIP3 H241523 6.974 1.201 7.549 -0.6402 -1.1689 -0.6159 + 6322TIP3 OH241524 4.711 3.709 0.235 -0.7209 0.0751 0.2404 + 6322TIP3 H141525 4.767 3.756 0.296 -1.4351 -1.2076 1.9462 + 6322TIP3 H241526 4.685 3.775 0.171 -0.9492 1.8061 2.0298 + 6323TIP3 OH241527 6.781 7.414 1.041 -0.1771 0.0173 0.7167 + 6323TIP3 H141528 6.744 7.337 0.998 1.5139 -0.9134 0.8512 + 6323TIP3 H241529 6.717 7.435 1.110 -1.9926 0.4227 -0.9881 + 6324TIP3 OH241530 3.304 6.640 9.319 -0.5488 -0.0792 -0.0523 + 6324TIP3 H141531 3.393 6.618 9.293 -0.8680 0.5337 -1.8136 + 6324TIP3 H241532 3.311 6.728 9.357 -0.6992 1.1399 -2.6170 + 6325TIP3 OH241533 5.169 6.838 2.075 0.1141 0.0755 0.0235 + 6325TIP3 H141534 5.172 6.858 1.982 -0.2996 0.3275 0.0636 + 6325TIP3 H241535 5.203 6.917 2.117 1.7135 -0.5733 0.0263 + 6326TIP3 OH241536 2.909 2.253 7.690 -0.1374 0.3027 0.3568 + 6326TIP3 H141537 2.877 2.343 7.700 0.3934 0.5094 0.2309 + 6326TIP3 H241538 2.868 2.222 7.609 0.3097 0.7118 -0.0316 + 6327TIP3 OH241539 1.607 0.555 6.569 0.3595 0.4775 0.4740 + 6327TIP3 H141540 1.553 0.625 6.607 0.3103 0.9629 -0.4625 + 6327TIP3 H241541 1.684 0.552 6.627 -1.0774 -0.9483 2.4567 + 6328TIP3 OH241542 6.246 5.422 9.886 -0.2441 0.2678 -0.0815 + 6328TIP3 H141543 6.279 5.372 9.811 -1.8473 -0.6377 -0.2287 + 6328TIP3 H241544 6.157 5.445 9.862 -0.6310 0.3745 1.3605 + 6329TIP3 OH241545 4.895 6.342 8.184 -0.1783 0.1259 -0.0132 + 6329TIP3 H141546 4.800 6.330 8.187 -0.3259 0.7405 -1.3475 + 6329TIP3 H241547 4.920 6.308 8.098 0.4878 1.9131 -0.5704 + 6330TIP3 OH241548 0.675 5.127 7.826 -0.3901 -0.7256 -0.3684 + 6330TIP3 H141549 0.622 5.058 7.864 -0.8384 0.7451 1.8592 + 6330TIP3 H241550 0.632 5.208 7.852 1.3943 0.4638 -0.9077 + 6331TIP3 OH241551 0.442 6.871 0.492 -0.4823 0.1066 -0.0570 + 6331TIP3 H141552 0.495 6.792 0.497 -1.1651 -0.3302 0.6819 + 6331TIP3 H241553 0.478 6.928 0.560 -1.1156 -0.3110 0.6536 + 6332TIP3 OH241554 1.382 1.667 1.724 0.1233 0.0043 -0.1311 + 6332TIP3 H141555 1.331 1.741 1.690 0.3771 -0.2042 -1.0016 + 6332TIP3 H241556 1.369 1.670 1.818 -2.2315 -0.5658 -0.3848 + 6333TIP3 OH241557 3.934 3.303 1.504 0.3974 -0.3719 0.3105 + 6333TIP3 H141558 3.873 3.257 1.563 1.1641 -1.2158 0.4587 + 6333TIP3 H241559 3.982 3.362 1.561 -1.1459 1.2546 -0.0010 + 6334TIP3 OH241560 1.727 2.027 8.023 -0.7431 0.4890 0.0164 + 6334TIP3 H141561 1.698 1.936 8.010 2.4176 -0.5577 -0.7266 + 6334TIP3 H241562 1.671 2.060 8.092 -0.1806 -3.0604 2.4680 + 6335TIP3 OH241563 5.617 6.332 1.984 -0.2966 -0.1648 -0.4034 + 6335TIP3 H141564 5.602 6.359 1.893 -0.7956 0.7097 -0.0795 + 6335TIP3 H241565 5.697 6.378 2.010 1.0371 -2.0331 -1.0179 + 6336TIP3 OH241566 1.698 6.738 2.054 0.7424 -0.0179 -0.8870 + 6336TIP3 H141567 1.792 6.737 2.070 0.9265 1.1493 -1.7933 + 6336TIP3 H241568 1.679 6.651 2.018 1.2147 -0.7476 0.5463 + 6337TIP3 OH241569 2.326 0.330 9.311 -0.4712 0.4709 -0.4331 + 6337TIP3 H141570 2.326 0.235 9.294 1.4978 0.4488 -0.6219 + 6337TIP3 H241571 2.386 0.340 9.385 -0.2613 1.6092 -0.7487 + 6338TIP3 OH241572 0.755 0.969 8.297 -0.3497 -0.2049 -0.1747 + 6338TIP3 H141573 0.725 1.026 8.368 -0.1856 -0.3147 -0.0167 + 6338TIP3 H241574 0.844 0.946 8.321 0.0243 0.4844 -0.8716 + 6339TIP3 OH241575 1.072 3.793 8.406 -0.1312 0.8061 -0.0446 + 6339TIP3 H141576 1.047 3.778 8.315 0.4623 -2.1178 0.2066 + 6339TIP3 H241577 1.133 3.867 8.402 -2.8920 3.2632 -1.4876 + 6340TIP3 OH241578 5.063 0.286 7.302 0.1962 -0.8144 -0.1799 + 6340TIP3 H141579 5.057 0.312 7.210 -1.7494 -2.7469 -0.6878 + 6340TIP3 H241580 5.137 0.225 7.305 -1.1234 -2.5821 -1.0629 + 6341TIP3 OH241581 0.716 1.169 8.864 -0.0453 -0.1260 0.0458 + 6341TIP3 H141582 0.694 1.262 8.864 1.8335 0.3543 -0.3612 + 6341TIP3 H241583 0.638 1.126 8.830 -0.9392 1.2970 0.2304 + 6342TIP3 OH241584 6.813 6.366 10.032 0.1536 0.1014 -0.4329 + 6342TIP3 H141585 6.793 6.273 10.024 0.5504 0.1067 -1.7397 + 6342TIP3 H241586 6.753 6.398 10.099 0.2924 -1.1712 0.3210 + 6343TIP3 OH241587 3.923 3.649 8.775 0.0189 0.7597 1.0315 + 6343TIP3 H141588 3.839 3.694 8.774 0.0371 0.7879 0.5625 + 6343TIP3 H241589 3.965 3.675 8.693 1.3412 2.3821 2.1603 + 6344TIP3 OH241590 1.864 4.427 2.322 0.5347 -0.0209 -0.2509 + 6344TIP3 H141591 1.930 4.377 2.273 1.2630 -0.6698 1.3080 + 6344TIP3 H241592 1.899 4.516 2.326 0.8294 -0.1337 -0.2948 + 6345TIP3 OH241593 5.959 6.374 0.413 0.1060 0.4874 -0.0349 + 6345TIP3 H141594 5.899 6.420 0.472 0.1745 1.3710 -0.6394 + 6345TIP3 H241595 5.914 6.373 0.329 0.2365 -0.3065 -0.1052 + 6346TIP3 OH241596 7.211 6.286 9.107 -0.2105 0.1423 0.1441 + 6346TIP3 H141597 7.260 6.226 9.163 -2.8459 -2.5105 -0.1305 + 6346TIP3 H241598 7.141 6.320 9.164 0.4619 2.0048 -0.0761 + 6347TIP3 OH241599 6.932 5.413 7.939 -0.0169 -0.2337 0.3536 + 6347TIP3 H141600 6.900 5.450 7.857 0.0959 -0.0579 0.3867 + 6347TIP3 H241601 6.983 5.484 7.978 -1.9842 0.5367 1.6947 + 6348TIP3 OH241602 1.848 2.947 8.019 0.0226 0.8150 0.6029 + 6348TIP3 H141603 1.809 2.931 8.105 -1.2415 0.2223 -0.0729 + 6348TIP3 H241604 1.941 2.926 8.031 -0.1642 0.5962 1.7797 + 6349TIP3 OH241605 3.855 1.135 8.970 0.9657 0.3025 0.2359 + 6349TIP3 H141606 3.863 1.228 8.990 -0.3818 0.4516 0.1627 + 6349TIP3 H241607 3.797 1.132 8.893 -1.0901 -0.6844 1.7236 + 6350TIP3 OH241608 0.100 5.009 2.343 -0.6742 -0.2440 -0.1666 + 6350TIP3 H141609 0.064 4.984 2.428 1.9115 0.0808 1.1169 + 6350TIP3 H241610 0.143 5.093 2.359 3.7529 -2.1615 -0.4889 + 6351TIP3 OH241611 3.929 1.763 9.976 -0.3243 0.5610 0.0227 + 6351TIP3 H141612 3.864 1.780 10.043 -0.0584 1.3994 0.0710 + 6351TIP3 H241613 4.013 1.769 10.021 -0.1037 1.9246 -0.5327 + 6352TIP3 OH241614 7.086 1.167 1.520 0.2675 0.3521 -0.0553 + 6352TIP3 H141615 7.000 1.176 1.561 -0.4378 -2.4611 -0.7056 + 6352TIP3 H241616 7.146 1.153 1.593 -0.2651 -0.2408 0.2820 + 6353TIP3 OH241617 3.131 3.862 9.056 -0.0247 1.0978 -0.7121 + 6353TIP3 H141618 3.106 3.815 8.977 -1.3534 -2.2058 1.4603 + 6353TIP3 H241619 3.064 3.930 9.065 -0.0077 1.3545 -2.2115 + 6354TIP3 OH241620 7.481 5.170 9.339 0.5221 0.1773 -0.4851 + 6354TIP3 H141621 7.528 5.228 9.398 -0.7010 -0.4756 1.2044 + 6354TIP3 H241622 7.392 5.166 9.374 -0.5525 0.5340 -2.9555 + 6355TIP3 OH241623 5.531 7.328 1.423 -0.2692 -0.1187 0.2522 + 6355TIP3 H141624 5.469 7.401 1.426 -0.8897 -0.5432 -1.4365 + 6355TIP3 H241625 5.609 7.364 1.380 0.0016 -0.0775 0.7572 + 6356TIP3 OH241626 0.991 7.522 9.657 0.5804 0.7212 -0.3697 + 6356TIP3 H141627 0.916 7.570 9.692 1.5092 0.3162 2.3873 + 6356TIP3 H241628 0.953 7.447 9.612 -0.6911 1.4033 -0.4902 + 6357TIP3 OH241629 1.960 6.748 9.258 -0.3300 0.1125 -0.1905 + 6357TIP3 H141630 1.931 6.667 9.299 -0.0350 0.8930 1.6367 + 6357TIP3 H241631 2.053 6.734 9.240 -0.5267 -0.3379 -0.9294 + 6358TIP3 OH241632 2.478 5.498 1.232 -0.3614 -0.1563 -0.1993 + 6358TIP3 H141633 2.409 5.544 1.280 -0.5633 1.8392 -2.2192 + 6358TIP3 H241634 2.438 5.476 1.147 0.8675 -0.8376 -0.6338 + 6359TIP3 OH241635 2.993 4.828 0.403 0.7787 -0.0773 0.4444 + 6359TIP3 H141636 2.903 4.849 0.431 0.5972 -0.7212 0.3624 + 6359TIP3 H241637 2.985 4.743 0.359 1.2252 0.4274 -0.6632 + 6360TIP3 OH241638 3.788 6.494 7.485 -0.5274 0.1609 0.0254 + 6360TIP3 H141639 3.836 6.412 7.503 -0.0595 -0.1208 -2.2324 + 6360TIP3 H241640 3.807 6.549 7.561 0.9822 -1.0267 0.5772 + 6361TIP3 OH241641 4.486 6.939 2.146 0.4335 -0.1489 0.0598 + 6361TIP3 H141642 4.427 6.907 2.078 -0.0253 0.2485 0.2580 + 6361TIP3 H241643 4.497 6.865 2.205 0.0185 -0.1858 0.0950 + 6362TIP3 OH241644 4.266 3.778 0.686 -0.0002 0.7315 0.6357 + 6362TIP3 H141645 4.232 3.863 0.660 -0.4707 0.3938 0.1269 + 6362TIP3 H241646 4.224 3.716 0.626 0.3029 0.1384 1.0279 + 6363TIP3 OH241647 7.221 3.422 9.914 -0.7868 0.2324 0.3976 + 6363TIP3 H141648 7.265 3.428 9.829 -0.1691 -1.9554 0.4946 + 6363TIP3 H241649 7.260 3.491 9.967 -0.8710 1.3485 -0.9371 + 6364TIP3 OH241650 3.042 1.126 10.088 -0.4186 -0.5833 -0.1087 + 6364TIP3 H141651 2.994 1.202 10.120 -2.0198 -0.6217 -2.2085 + 6364TIP3 H241652 2.984 1.052 10.105 1.2463 -1.4883 2.1885 + 6365TIP3 OH241653 7.328 4.511 6.798 -0.0396 -0.0042 -0.3643 + 6365TIP3 H141654 7.305 4.571 6.727 1.8669 1.3834 0.0918 + 6365TIP3 H241655 7.412 4.474 6.771 1.8693 2.2423 2.0480 + 6366TIP3 OH241656 0.354 5.264 9.377 -0.1711 0.0592 -0.1213 + 6366TIP3 H141657 0.392 5.183 9.411 -0.2951 0.8258 2.0537 + 6366TIP3 H241658 0.430 5.318 9.352 0.1371 0.5721 1.7390 + 6367TIP3 OH241659 6.733 5.805 0.309 0.1411 0.5680 0.1475 + 6367TIP3 H141660 6.648 5.784 0.348 -1.4296 2.1430 -2.1852 + 6367TIP3 H241661 6.731 5.900 0.298 0.9968 0.3508 -2.4613 + 6368TIP3 OH241662 4.054 0.043 2.800 -0.4592 0.0073 -0.6135 + 6368TIP3 H141663 3.968 0.073 2.827 -0.0524 0.6778 -0.0357 + 6368TIP3 H241664 4.087 0.113 2.744 -0.1588 -0.0986 -0.5718 + 6369TIP3 OH241665 5.767 3.379 1.585 -0.2217 -0.6144 -0.1476 + 6369TIP3 H141666 5.847 3.395 1.534 0.1256 -0.0992 0.5400 + 6369TIP3 H241667 5.738 3.466 1.612 -1.6131 -0.6911 -1.2359 + 6370TIP3 OH241668 6.573 6.225 8.022 -0.1649 0.5175 -0.2460 + 6370TIP3 H141669 6.621 6.286 7.966 -0.5326 2.1271 1.1250 + 6370TIP3 H241670 6.486 6.219 7.982 0.1073 0.2813 -0.8119 + 6371TIP3 OH241671 1.590 4.384 9.839 -0.0268 -0.2570 0.4339 + 6371TIP3 H141672 1.546 4.439 9.904 -0.6610 0.6835 -0.7476 + 6371TIP3 H241673 1.637 4.446 9.783 1.9273 -1.1477 0.9614 + 6372TIP3 OH241674 4.045 1.329 3.202 0.1390 -0.1809 -0.1492 + 6372TIP3 H141675 4.102 1.269 3.249 0.3420 -0.3347 -0.5891 + 6372TIP3 H241676 4.098 1.359 3.128 -0.4743 -0.6158 -0.7739 + 6373TIP3 OH241677 0.270 1.784 8.559 0.2320 0.1721 0.1866 + 6373TIP3 H141678 0.340 1.728 8.525 1.3502 1.1224 0.9007 + 6373TIP3 H241679 0.242 1.741 8.640 0.7089 0.3473 0.4454 + 6374TIP3 OH241680 3.084 3.295 2.617 -0.6413 0.1767 -0.2111 + 6374TIP3 H141681 3.087 3.228 2.549 2.0528 -1.0091 0.9141 + 6374TIP3 H241682 3.061 3.248 2.697 -2.1407 1.2598 0.0435 + 6375TIP3 OH241683 4.733 7.504 3.128 -0.5173 -0.2498 -0.0029 + 6375TIP3 H141684 4.716 7.581 3.075 -1.1457 0.0741 0.6546 + 6375TIP3 H241685 4.647 7.462 3.138 0.0004 -1.7770 -1.4449 + 6376TIP3 OH241686 7.238 2.460 1.996 0.4002 -0.1696 -0.5583 + 6376TIP3 H141687 7.180 2.386 2.012 -0.5144 0.2796 -1.6383 + 6376TIP3 H241688 7.244 2.505 2.080 -0.2962 -0.5980 -0.2748 + 6377TIP3 OH241689 0.692 6.178 7.766 -0.0784 0.3224 -0.3438 + 6377TIP3 H141690 0.669 6.266 7.795 -0.4703 0.7700 -1.9165 + 6377TIP3 H241691 0.637 6.120 7.818 -0.7829 1.0866 -0.2237 + 6378TIP3 OH241692 7.119 0.242 1.475 -0.2173 0.7115 0.1832 + 6378TIP3 H141693 7.174 0.166 1.492 -1.5700 -0.1611 0.9261 + 6378TIP3 H241694 7.117 0.250 1.380 -2.9267 -2.5391 -0.2579 + 6379TIP3 OH241695 4.365 3.744 8.728 0.3163 -0.2700 0.0970 + 6379TIP3 H141696 4.278 3.777 8.750 0.7711 1.2410 -0.2348 + 6379TIP3 H241697 4.393 3.696 8.806 -0.8762 -0.9624 0.1270 + 6380TIP3 OH241698 5.722 1.667 0.368 -0.2884 0.3316 -0.3030 + 6380TIP3 H141699 5.627 1.667 0.365 -0.4208 -3.1467 -0.2326 + 6380TIP3 H241700 5.749 1.642 0.279 0.3660 -1.3572 0.3206 + 6381TIP3 OH241701 5.377 0.990 0.454 0.0914 -0.2809 0.4566 + 6381TIP3 H141702 5.431 1.058 0.414 1.2311 -0.4493 1.6476 + 6381TIP3 H241703 5.292 0.998 0.410 0.3305 1.6100 0.2650 + 6382TIP3 OH241704 7.505 2.784 2.787 0.0941 0.0567 -0.1859 + 6382TIP3 H141705 7.460 2.722 2.730 -0.7820 0.7090 -0.2224 + 6382TIP3 H241706 7.513 2.738 2.871 -0.5182 -0.1126 -0.2177 + 6383TIP3 OH241707 4.182 1.037 1.755 -0.3772 0.1129 0.2494 + 6383TIP3 H141708 4.205 1.070 1.842 1.3994 0.6115 -0.3565 + 6383TIP3 H241709 4.192 1.112 1.697 -0.5723 -0.4433 -0.5286 + 6384TIP3 OH241710 1.729 4.249 7.926 -0.2185 -0.4929 0.0389 + 6384TIP3 H141711 1.789 4.236 7.853 -0.9630 0.4824 -0.7707 + 6384TIP3 H241712 1.651 4.288 7.887 -0.6202 0.0790 1.3503 + 6385TIP3 OH241713 3.903 0.017 1.306 1.1077 0.4004 -0.0044 + 6385TIP3 H141714 3.876 -0.075 1.311 3.0040 -0.1811 0.2146 + 6385TIP3 H241715 3.980 0.016 1.249 1.1011 1.8727 -0.0700 + 6386TIP3 OH241716 3.694 2.723 8.890 -0.2940 -0.0719 0.2143 + 6386TIP3 H141717 3.653 2.809 8.899 -0.5796 -0.1085 -0.6448 + 6386TIP3 H241718 3.781 2.742 8.855 -0.2055 -0.1106 0.4102 + 6387TIP3 OH241719 4.083 6.051 9.901 -0.1371 -0.7474 -0.4920 + 6387TIP3 H141720 4.032 6.006 9.968 -0.0402 -0.6223 -0.3365 + 6387TIP3 H241721 4.114 6.131 9.943 -0.6410 -0.3325 -0.8844 + 6388TIP3 OH241722 3.095 5.765 7.681 -0.1624 0.4479 -0.2624 + 6388TIP3 H141723 3.076 5.753 7.774 0.3543 1.0492 -0.0734 + 6388TIP3 H241724 3.102 5.677 7.647 -3.0326 0.1335 -0.3121 + 6389TIP3 OH241725 3.326 7.481 2.068 -0.2372 0.7407 0.4380 + 6389TIP3 H141726 3.278 7.455 1.990 3.4078 -0.1342 -1.7511 + 6389TIP3 H241727 3.262 7.477 2.139 -3.3875 0.2038 -2.2378 + 6390TIP3 OH241728 5.838 0.465 2.262 -0.7123 0.0813 0.5556 + 6390TIP3 H141729 5.842 0.408 2.338 -1.1765 0.0772 0.5797 + 6390TIP3 H241730 5.764 0.523 2.279 -0.5267 0.3891 0.3225 + 6391TIP3 OH241731 4.643 7.091 2.406 0.5726 0.2611 -0.3765 + 6391TIP3 H141732 4.562 7.041 2.408 0.4522 0.4803 0.5927 + 6391TIP3 H241733 4.703 7.038 2.353 -0.4620 0.5169 -1.8669 + 6392TIP3 OH241734 0.343 6.659 9.962 0.4858 -0.1533 0.3410 + 6392TIP3 H141735 0.279 6.596 9.996 -1.0555 1.7043 1.0597 + 6392TIP3 H241736 0.422 6.644 10.015 -0.6614 0.1622 2.2429 + 6393TIP3 OH241737 7.545 7.378 8.033 0.3842 0.0167 -0.1009 + 6393TIP3 H141738 7.633 7.386 8.070 0.3039 -1.0589 0.3531 + 6393TIP3 H241739 7.551 7.304 7.972 -0.1992 -0.0537 -0.0809 + 6394TIP3 OH241740 7.444 0.288 2.195 -0.3947 0.3863 0.4629 + 6394TIP3 H141741 7.381 0.347 2.152 1.3908 1.7615 -0.4293 + 6394TIP3 H241742 7.524 0.341 2.202 1.1243 -1.7520 0.1797 + 6395TIP3 OH241743 1.603 0.815 0.714 0.1610 -0.0838 0.4410 + 6395TIP3 H141744 1.630 0.762 0.789 -0.8822 -0.6953 0.4052 + 6395TIP3 H241745 1.664 0.888 0.713 0.7911 -0.5777 1.3059 + 6396TIP3 OH241746 6.492 1.163 1.073 0.0266 -0.2148 -0.4231 + 6396TIP3 H141747 6.417 1.216 1.099 0.3106 0.4518 -0.9116 + 6396TIP3 H241748 6.468 1.073 1.097 -0.1822 0.2114 1.0490 + 6397TIP3 OH241749 1.837 3.226 6.567 0.4628 -0.3999 0.8002 + 6397TIP3 H141750 1.806 3.316 6.578 0.9000 -0.3205 1.4756 + 6397TIP3 H241751 1.787 3.176 6.632 1.1040 -0.4250 1.2764 + 6398TIP3 OH241752 1.116 0.620 2.739 0.5392 0.1645 -0.2353 + 6398TIP3 H141753 1.118 0.645 2.832 1.6549 -2.0360 0.4345 + 6398TIP3 H241754 1.204 0.587 2.722 -0.1146 -1.0046 -1.5911 + 6399TIP3 OH241755 4.643 6.359 0.806 0.1824 -0.0800 -0.0692 + 6399TIP3 H141756 4.590 6.307 0.866 -0.5635 0.3220 -0.3732 + 6399TIP3 H241757 4.582 6.387 0.737 0.9970 -0.4606 -0.9765 + 6400TIP3 OH241758 6.973 1.282 10.043 -0.3491 -0.3483 -0.4027 + 6400TIP3 H141759 6.983 1.223 10.118 1.0180 0.1095 -0.2000 + 6400TIP3 H241760 6.878 1.287 10.029 -0.5828 -1.0923 0.7714 + 6401TIP3 OH241761 2.219 4.783 1.634 0.3037 -0.4578 0.5505 + 6401TIP3 H141762 2.263 4.866 1.616 -0.6638 0.2856 1.4864 + 6401TIP3 H241763 2.252 4.724 1.567 1.9667 0.3224 0.6151 + 6402TIP3 OH241764 6.734 0.568 6.821 0.2040 0.3026 0.0987 + 6402TIP3 H141765 6.653 0.597 6.863 -0.5857 0.4255 -1.4277 + 6402TIP3 H241766 6.795 0.639 6.835 0.6701 -0.5224 2.8047 + 6403TIP3 OH241767 0.037 5.223 8.854 -1.0614 0.2538 -0.4259 + 6403TIP3 H141768 0.022 5.189 8.942 1.1933 -0.4178 -0.2246 + 6403TIP3 H241769 0.096 5.297 8.867 1.7262 -1.6139 -1.4656 + 6404TIP3 OH241770 4.988 0.328 7.662 0.1519 0.0193 0.0427 + 6404TIP3 H141771 5.004 0.368 7.748 -2.1972 1.0581 0.0765 + 6404TIP3 H241772 4.948 0.243 7.682 -1.2899 0.6612 0.0486 + 6405TIP3 OH241773 3.738 3.394 9.989 0.2891 0.6379 -0.0742 + 6405TIP3 H141774 3.689 3.311 9.994 1.0268 0.0941 -1.4028 + 6405TIP3 H241775 3.692 3.452 10.050 -0.4858 -0.6183 0.5942 + 6406TIP3 OH241776 5.773 0.727 0.924 0.5993 -0.0993 0.7708 + 6406TIP3 H141777 5.685 0.760 0.907 0.4186 -0.0960 1.6736 + 6406TIP3 H241778 5.783 0.732 1.019 1.5643 -0.1291 0.6827 + 6407TIP3 OH241779 3.302 3.097 6.786 0.7124 -0.2003 -0.7011 + 6407TIP3 H141780 3.373 3.047 6.744 -0.7831 -1.3012 -2.0213 + 6407TIP3 H241781 3.291 3.174 6.730 -0.4883 -1.0782 -1.7298 + 6408TIP3 OH241782 0.447 4.729 8.252 -0.0592 0.3125 -0.1961 + 6408TIP3 H141783 0.447 4.784 8.174 0.9073 2.1007 1.0098 + 6408TIP3 H241784 0.535 4.736 8.287 -0.0687 -1.5849 0.3379 + 6409TIP3 OH241785 4.752 4.266 0.608 -0.4047 -0.2149 0.4319 + 6409TIP3 H141786 4.662 4.233 0.614 -0.9020 1.2336 1.3318 + 6409TIP3 H241787 4.791 4.248 0.694 0.8644 -2.5816 -0.5227 + 6410TIP3 OH241788 5.336 2.878 7.820 -0.3092 0.0857 -0.4407 + 6410TIP3 H141789 5.279 2.912 7.751 2.9927 1.4545 -2.7932 + 6410TIP3 H241790 5.338 2.783 7.804 0.7873 0.4142 -2.7411 + 6411TIP3 OH241791 4.806 5.938 0.081 -0.2316 0.4339 -0.4568 + 6411TIP3 H141792 4.816 5.998 0.155 -0.0892 -0.9282 0.6499 + 6411TIP3 H241793 4.743 5.982 0.024 0.1503 1.8096 0.1396 + 6412TIP3 OH241794 2.712 5.985 10.018 0.0432 -1.0324 0.1569 + 6412TIP3 H141795 2.681 5.924 10.085 2.5574 -2.9192 -0.2283 + 6412TIP3 H241796 2.731 5.930 9.942 2.6865 0.1046 -0.1264 + 6413TIP3 OH241797 7.546 2.442 9.831 -0.1914 -0.1594 -0.5016 + 6413TIP3 H141798 7.642 2.445 9.836 -0.2764 1.9022 1.0276 + 6413TIP3 H241799 7.518 2.419 9.920 -1.1466 -0.3955 -0.8508 + 6414TIP3 OH241800 7.277 6.129 8.757 -0.5768 0.6394 -0.0214 + 6414TIP3 H141801 7.239 6.201 8.706 -0.2019 0.6106 -0.3418 + 6414TIP3 H241802 7.316 6.072 8.692 0.1892 0.7619 0.3223 + 6415TIP3 OH241803 5.442 2.266 7.256 0.5781 0.0057 0.5914 + 6415TIP3 H141804 5.443 2.215 7.175 1.0947 1.2422 -0.2051 + 6415TIP3 H241805 5.526 2.246 7.299 0.7141 0.0796 0.3583 + 6416TIP3 OH241806 7.128 5.319 8.606 0.1904 -0.1322 0.9346 + 6416TIP3 H141807 7.035 5.342 8.611 0.5984 1.9655 0.0901 + 6416TIP3 H241808 7.173 5.394 8.646 1.7486 1.8183 -3.7849 + 6417TIP3 OH241809 6.377 5.060 8.810 0.5925 0.3094 -0.3420 + 6417TIP3 H141810 6.384 5.138 8.756 0.9144 0.1401 -0.5471 + 6417TIP3 H241811 6.331 4.997 8.754 -0.3685 0.6021 0.0981 + 6418TIP3 OH241812 2.672 4.222 7.271 0.5876 -0.2275 0.8442 + 6418TIP3 H141813 2.701 4.304 7.231 -0.8338 0.4871 1.2462 + 6418TIP3 H241814 2.702 4.154 7.209 3.0219 0.4234 1.2000 + 6419TIP3 OH241815 2.077 6.692 7.292 0.0693 -0.0088 -0.4437 + 6419TIP3 H141816 2.026 6.644 7.226 -2.2651 1.1424 0.4301 + 6419TIP3 H241817 2.067 6.640 7.371 0.6624 -0.0032 -0.3626 + 6420TIP3 OH241818 1.295 2.934 8.888 -0.2365 0.3016 0.6032 + 6420TIP3 H141819 1.311 2.855 8.939 -0.1735 -0.8633 -1.1299 + 6420TIP3 H241820 1.227 2.909 8.826 0.0990 1.4656 -0.2747 + 6421TIP3 OH241821 5.657 4.165 9.613 0.1287 -1.0016 -0.2884 + 6421TIP3 H141822 5.664 4.093 9.550 -0.5688 -1.8905 0.6075 + 6421TIP3 H241823 5.634 4.122 9.696 -1.2261 0.3379 0.0734 + 6422TIP3 OH241824 3.208 3.580 0.043 -0.1737 -0.3194 -0.3028 + 6422TIP3 H141825 3.182 3.489 0.029 -2.0750 0.1883 -0.4412 + 6422TIP3 H241826 3.175 3.626 -0.035 1.5746 0.3635 -0.6745 + 6423TIP3 OH241827 5.056 6.770 8.444 -0.1340 -0.1810 -0.3996 + 6423TIP3 H141828 5.112 6.719 8.386 1.7711 -0.2940 1.4116 + 6423TIP3 H241829 5.093 6.859 8.441 0.5270 -0.3681 1.1931 + 6424TIP3 OH241830 0.003 4.000 1.463 -0.1182 0.1615 -0.0995 + 6424TIP3 H141831 -0.090 4.008 1.486 -0.4302 -0.1012 -1.2158 + 6424TIP3 H241832 0.004 4.001 1.368 1.1218 1.0356 -0.0912 + 6425TIP3 OH241833 4.247 0.456 8.663 0.1827 -0.0364 -0.2357 + 6425TIP3 H141834 4.330 0.493 8.695 1.1397 -1.7432 -0.6498 + 6425TIP3 H241835 4.250 0.470 8.568 -0.9968 1.7644 -0.0518 + 6426TIP3 OH241836 2.994 2.267 1.852 1.0024 -0.0468 0.5248 + 6426TIP3 H141837 3.025 2.233 1.936 0.0339 0.1203 0.9732 + 6426TIP3 H241838 2.942 2.195 1.815 -0.3099 0.5966 1.0574 + 6427TIP3 OH241839 5.657 0.538 2.434 0.4730 -0.1940 0.4591 + 6427TIP3 H141840 5.710 0.584 2.499 0.2419 -0.7211 1.0202 + 6427TIP3 H241841 5.611 0.471 2.483 -0.1186 -0.2518 -0.1620 + 6428TIP3 OH241842 6.153 3.612 7.917 -0.4213 -0.0447 -0.3046 + 6428TIP3 H141843 6.097 3.596 7.840 -2.2363 1.5350 0.5871 + 6428TIP3 H241844 6.128 3.544 7.979 -0.0131 -0.4296 -0.5514 + 6429TIP3 OH241845 0.095 1.354 8.425 -0.7212 -0.4380 0.2263 + 6429TIP3 H141846 0.040 1.433 8.421 1.4539 1.1906 0.7170 + 6429TIP3 H241847 0.152 1.360 8.348 1.6339 0.2287 1.9136 + 6430TIP3 OH241848 1.015 6.157 8.394 -0.3060 0.3303 -1.0871 + 6430TIP3 H141849 1.101 6.185 8.364 -0.6115 0.8211 -1.5159 + 6430TIP3 H241850 0.953 6.215 8.349 -0.7692 1.2877 0.7005 + 6431TIP3 OH241851 2.022 0.719 9.800 0.0491 -0.1801 0.1300 + 6431TIP3 H141852 2.012 0.627 9.776 1.3493 -0.4735 0.6025 + 6431TIP3 H241853 2.007 0.767 9.719 1.2704 -0.9531 -0.5967 + 6432TIP3 OH241854 4.803 6.347 0.169 -0.6548 -0.2362 -0.0158 + 6432TIP3 H141855 4.768 6.278 0.226 -1.2888 0.4192 0.4125 + 6432TIP3 H241856 4.762 6.330 0.084 1.1987 -1.9213 -0.6370 + 6433TIP3 OH241857 2.830 1.447 2.104 0.0980 -0.1749 -0.3776 + 6433TIP3 H141858 2.853 1.481 2.018 1.9102 -2.5743 -0.9494 + 6433TIP3 H241859 2.742 1.479 2.121 -0.2154 0.5156 -3.0254 + 6434TIP3 OH241860 2.921 2.240 8.368 -0.4273 0.1791 -0.3170 + 6434TIP3 H141861 2.855 2.219 8.434 0.4022 -2.2114 -0.1605 + 6434TIP3 H241862 2.901 2.181 8.295 -0.0587 1.3131 -1.3691 + 6435TIP3 OH241863 4.014 5.985 1.170 -0.2304 -0.2376 -0.4766 + 6435TIP3 H141864 4.075 6.039 1.220 0.5723 -2.4349 1.1156 + 6435TIP3 H241865 4.071 5.931 1.115 -0.8049 -1.2918 -0.0658 + 6436TIP3 OH241866 5.368 3.735 1.410 -0.0272 -0.1539 0.2724 + 6436TIP3 H141867 5.434 3.763 1.474 1.2400 0.5007 -1.2754 + 6436TIP3 H241868 5.291 3.714 1.464 1.2726 -0.5322 2.0923 + 6437TIP3 OH241869 2.288 2.649 1.442 0.6142 -0.0775 0.0232 + 6437TIP3 H141870 2.290 2.669 1.349 2.0320 -2.6557 -0.6216 + 6437TIP3 H241871 2.201 2.611 1.457 1.2071 -1.9029 -0.8762 + 6438TIP3 OH241872 5.290 0.171 7.911 -0.2328 -0.3182 -0.2508 + 6438TIP3 H141873 5.353 0.227 7.865 -0.1499 -0.9720 -0.9485 + 6438TIP3 H241874 5.215 0.228 7.928 -1.8359 -0.8241 -4.3872 + 6439TIP3 OH241875 6.493 7.312 8.265 -0.1008 0.1584 0.0390 + 6439TIP3 H141876 6.541 7.367 8.327 0.3991 -1.8734 1.5706 + 6439TIP3 H241877 6.547 7.312 8.186 -0.2425 2.0208 -0.0793 + 6440TIP3 OH241878 5.658 5.762 2.478 -0.0069 -0.2771 0.0123 + 6440TIP3 H141879 5.749 5.751 2.506 0.4618 0.3810 -1.1600 + 6440TIP3 H241880 5.606 5.747 2.557 0.9954 -2.5539 0.3179 + 6441TIP3 OH241881 3.835 6.503 1.556 -0.5920 -0.0972 0.2461 + 6441TIP3 H141882 3.842 6.589 1.597 -1.0248 -0.2857 0.7175 + 6441TIP3 H241883 3.762 6.512 1.494 2.3150 1.3409 -3.3768 + 6442TIP3 OH241884 4.224 5.881 3.379 -0.5684 -0.3731 -0.0771 + 6442TIP3 H141885 4.304 5.906 3.427 -0.3859 2.1993 -1.5629 + 6442TIP3 H241886 4.153 5.923 3.428 -0.8481 -1.2188 0.2589 + 6443TIP3 OH241887 7.022 3.725 7.796 -0.6435 0.5036 0.2210 + 6443TIP3 H141888 7.094 3.780 7.767 -0.0720 -1.6882 -3.0103 + 6443TIP3 H241889 6.947 3.754 7.744 -1.2622 0.5259 1.0950 + 6444TIP3 OH241890 3.698 1.925 0.297 -0.0297 -0.8297 1.0018 + 6444TIP3 H141891 3.750 1.975 0.234 -2.0980 0.2665 0.0793 + 6444TIP3 H241892 3.743 1.841 0.303 1.4213 -0.2062 -0.3037 + 6445TIP3 OH241893 3.815 1.378 3.435 -0.7667 -0.1372 0.3066 + 6445TIP3 H141894 3.888 1.418 3.482 1.2195 -1.0321 -1.8910 + 6445TIP3 H241895 3.854 1.310 3.382 -2.8505 0.7864 -2.6489 + 6446TIP3 OH241896 7.487 0.994 8.122 0.3504 -0.2698 0.1228 + 6446TIP3 H141897 7.541 0.979 8.199 -0.7332 0.1856 1.0090 + 6446TIP3 H241898 7.506 1.085 8.097 0.9459 -0.5197 -0.3658 + 6447TIP3 OH241899 1.865 0.764 1.541 -0.7109 0.8921 -0.2396 + 6447TIP3 H141900 1.849 0.766 1.447 1.1020 0.8678 -0.5862 + 6447TIP3 H241901 1.897 0.676 1.559 1.5498 1.6561 -0.1292 + 6448TIP3 OH241902 5.301 1.950 0.160 0.3197 0.4821 0.0623 + 6448TIP3 H141903 5.271 2.026 0.109 -0.6090 0.0418 -0.0658 + 6448TIP3 H241904 5.373 1.984 0.213 1.1833 1.0033 -1.3828 + 6449TIP3 OH241905 4.151 4.107 9.378 0.5390 0.4393 0.5992 + 6449TIP3 H141906 4.125 4.015 9.388 -0.3439 0.4034 -1.4389 + 6449TIP3 H241907 4.228 4.104 9.321 1.5214 0.9090 1.8509 + 6450TIP3 OH241908 5.495 0.787 0.873 0.2669 -0.8507 -0.2109 + 6450TIP3 H141909 5.415 0.743 0.901 0.7623 -0.4576 2.0881 + 6450TIP3 H241910 5.466 0.873 0.843 -0.2517 -0.9425 0.0216 + 6451TIP3 OH241911 1.410 1.952 7.829 0.1792 0.3765 -0.3157 + 6451TIP3 H141912 1.399 1.962 7.735 2.8738 0.4140 -0.7150 + 6451TIP3 H241913 1.505 1.957 7.842 -0.0716 -0.4793 2.3074 + 6452TIP3 OH241914 4.195 6.115 1.371 0.4831 0.1005 0.4247 + 6452TIP3 H141915 4.122 6.170 1.398 -0.1796 -0.3377 -0.4410 + 6452TIP3 H241916 4.263 6.177 1.342 0.0843 0.4846 0.3026 + 6453TIP3 OH241917 6.777 4.228 2.078 0.3972 0.3194 -0.4883 + 6453TIP3 H141918 6.693 4.272 2.068 -0.2731 -0.3808 1.5721 + 6453TIP3 H241919 6.802 4.246 2.169 1.5660 -1.0374 -0.5190 + 6454TIP3 OH241920 1.978 0.056 8.939 -0.1248 -0.5157 -0.0205 + 6454TIP3 H141921 1.902 0.085 8.990 -0.8226 0.3409 -1.4683 + 6454TIP3 H241922 1.981 -0.038 8.952 -1.5981 -0.6079 -0.0827 + 6455TIP3 OH241923 3.596 6.777 9.906 0.2379 -0.5555 0.0029 + 6455TIP3 H141924 3.621 6.809 9.993 0.0243 -1.0688 0.2526 + 6455TIP3 H241925 3.626 6.846 9.846 2.8512 -1.4128 0.2065 + 6456TIP3 OH241926 2.020 1.295 6.858 -0.5107 -0.2575 -0.7424 + 6456TIP3 H141927 2.081 1.230 6.894 -0.8365 -0.0530 0.2192 + 6456TIP3 H241928 1.934 1.257 6.873 -0.7545 0.7533 0.6442 + 6457TIP3 OH241929 3.175 5.768 9.634 -0.6859 -0.3071 0.6375 + 6457TIP3 H141930 3.151 5.780 9.726 -1.9924 -2.2665 0.6016 + 6457TIP3 H241931 3.138 5.845 9.590 2.2861 2.1419 2.0033 + 6458TIP3 OH241932 4.996 3.409 2.137 0.0312 0.4364 0.1481 + 6458TIP3 H141933 4.926 3.345 2.153 0.4121 0.4091 1.9694 + 6458TIP3 H241934 5.075 3.366 2.169 0.7431 0.8283 -1.0433 + 6459TIP3 OH241935 1.161 0.161 2.489 -0.5449 0.6370 -0.4881 + 6459TIP3 H141936 1.251 0.170 2.457 2.2294 -0.7779 5.4927 + 6459TIP3 H241937 1.149 0.066 2.499 -1.6035 0.9011 1.1641 + 6460TIP3 OH241938 4.486 1.397 2.112 0.4379 -0.6212 0.0756 + 6460TIP3 H141939 4.540 1.476 2.102 -1.2331 0.6417 0.6453 + 6460TIP3 H241940 4.536 1.341 2.172 1.7602 -0.1256 -0.5226 + 6461TIP3 OH241941 3.813 5.989 9.983 -0.3271 0.7412 -0.0715 + 6461TIP3 H141942 3.781 5.927 9.918 -1.2023 1.4269 -0.3240 + 6461TIP3 H241943 3.856 5.935 10.049 0.2389 -0.0010 -1.0189 + 6462TIP3 OH241944 1.506 5.216 8.437 0.3688 0.6707 -0.0629 + 6462TIP3 H141945 1.435 5.278 8.420 0.8163 1.4581 0.8339 + 6462TIP3 H241946 1.579 5.271 8.468 1.2223 -0.1680 -0.5305 + 6463TIP3 OH241947 1.377 5.753 2.234 0.3982 -0.3315 -0.4592 + 6463TIP3 H141948 1.461 5.731 2.273 -0.0963 -1.0684 0.2326 + 6463TIP3 H241949 1.394 5.753 2.140 0.9411 -1.5841 -0.3952 + 6464TIP3 OH241950 0.152 3.874 0.525 0.5923 -0.2888 0.2704 + 6464TIP3 H141951 0.139 3.892 0.432 -0.2187 1.9306 0.7511 + 6464TIP3 H241952 0.069 3.836 0.555 -0.6613 2.6671 0.8363 + 6465TIP3 OH241953 5.069 3.198 1.099 0.2337 -0.0793 0.0296 + 6465TIP3 H141954 4.999 3.156 1.050 0.7202 -0.9225 0.0305 + 6465TIP3 H241955 5.128 3.126 1.123 1.0562 0.5907 0.0919 + 6466TIP3 OH241956 5.451 4.323 9.485 -0.6539 -0.6906 0.6581 + 6466TIP3 H141957 5.364 4.291 9.509 -1.1422 -0.1952 -0.4177 + 6466TIP3 H241958 5.511 4.266 9.533 -1.5389 -2.0048 0.2556 + 6467TIP3 OH241959 2.359 2.099 2.945 0.6371 -0.1275 0.3345 + 6467TIP3 H141960 2.270 2.063 2.943 0.6877 -0.2177 -0.7558 + 6467TIP3 H241961 2.414 2.027 2.975 0.2430 0.1987 1.9649 + 6468TIP3 OH241962 3.934 6.635 0.320 0.2770 -0.1870 -0.2664 + 6468TIP3 H141963 3.847 6.674 0.305 0.0392 -0.4718 0.3115 + 6468TIP3 H241964 3.934 6.555 0.267 0.0381 -0.3760 0.0084 + 6469TIP3 OH241965 4.320 1.651 8.976 0.0322 0.2700 0.2286 + 6469TIP3 H141966 4.271 1.697 9.044 -0.6048 2.4208 -1.5266 + 6469TIP3 H241967 4.285 1.562 8.975 -1.4410 0.8110 1.2778 + 6470TIP3 OH241968 3.324 3.551 1.744 -0.6548 -0.5639 -0.3346 + 6470TIP3 H141969 3.324 3.614 1.817 -0.0487 -2.9379 1.8710 + 6470TIP3 H241970 3.234 3.518 1.742 -0.3133 -1.6148 0.4498 + 6471TIP3 OH241971 5.562 5.227 6.631 0.3531 0.6585 0.0037 + 6471TIP3 H141972 5.654 5.225 6.607 0.3279 0.9022 -0.1164 + 6471TIP3 H241973 5.547 5.315 6.665 0.4094 0.2902 1.0268 + 6472TIP3 OH241974 0.124 1.842 2.916 -0.4049 -0.3734 -0.4459 + 6472TIP3 H141975 0.134 1.801 3.002 -0.4653 0.5751 0.0189 + 6472TIP3 H241976 0.030 1.859 2.908 -0.5449 -1.3670 -1.1390 + 6473TIP3 OH241977 1.194 2.316 0.758 -0.3226 0.3779 -0.3038 + 6473TIP3 H141978 1.116 2.343 0.807 -0.6120 -0.5307 -0.2382 + 6473TIP3 H241979 1.203 2.222 0.777 0.3505 0.3055 -0.9164 + 6474TIP3 OH241980 3.401 3.698 6.783 0.2003 -0.3374 -0.2178 + 6474TIP3 H141981 3.379 3.657 6.699 2.0001 2.5256 -2.2750 + 6474TIP3 H241982 3.340 3.771 6.790 1.3893 0.6723 -0.1274 + 6475TIP3 OH241983 2.462 7.265 1.897 -0.0967 0.8632 0.1577 + 6475TIP3 H141984 2.396 7.195 1.900 1.3009 -0.5972 -0.8216 + 6475TIP3 H241985 2.422 7.333 1.843 -0.4705 -0.4144 -1.2600 + 6476TIP3 OH241986 1.333 6.785 1.789 1.0749 0.0040 -0.1450 + 6476TIP3 H141987 1.378 6.730 1.853 0.1463 -0.4849 0.1062 + 6476TIP3 H241988 1.242 6.755 1.791 1.0233 -0.0293 -1.6919 + 6477TIP3 OH241989 2.547 7.384 8.348 -0.3535 0.1469 -0.2537 + 6477TIP3 H141990 2.478 7.408 8.409 -0.4875 -0.9990 0.0692 + 6477TIP3 H241991 2.599 7.318 8.394 -0.7628 -1.1337 -1.5302 + 6478TIP3 OH241992 7.512 1.063 1.402 -0.1854 0.0406 -0.5417 + 6478TIP3 H141993 7.564 1.140 1.425 -0.4299 -0.0464 0.3153 + 6478TIP3 H241994 7.425 1.098 1.381 -1.3053 -0.2136 3.0279 + 6479TIP3 OH241995 6.779 5.704 8.077 0.2108 -0.3073 0.1957 + 6479TIP3 H141996 6.819 5.790 8.092 0.0443 -0.4353 1.5784 + 6479TIP3 H241997 6.808 5.652 8.152 -0.6169 -1.1216 -0.0358 + 6480TIP3 OH241998 1.096 7.514 7.542 -0.3800 0.1048 0.2289 + 6480TIP3 H141999 1.191 7.525 7.537 -0.1402 -0.6768 2.1134 + 6480TIP3 H242000 1.078 7.436 7.491 -0.2644 1.1528 -1.4949 + 6481TIP3 OH242001 2.888 2.549 1.909 -0.3560 0.9926 -0.2728 + 6481TIP3 H142002 2.849 2.619 1.856 -1.7703 1.3489 1.1317 + 6481TIP3 H242003 2.838 2.471 1.886 -1.6054 1.3289 1.0960 + 6482TIP3 OH242004 2.857 5.726 7.252 0.2073 0.0378 -0.3213 + 6482TIP3 H142005 2.767 5.755 7.239 -0.5191 -1.4808 0.9835 + 6482TIP3 H242006 2.888 5.775 7.328 0.9807 1.5338 -1.5544 + 6483TIP3 OH242007 1.592 3.721 7.723 0.2510 -0.7458 -0.2077 + 6483TIP3 H142008 1.666 3.708 7.783 -0.6669 -0.8192 0.9431 + 6483TIP3 H242009 1.546 3.637 7.723 -1.1976 -0.0184 1.0371 + 6484TIP3 OH242010 4.238 3.499 0.135 -0.6998 -0.3165 0.3068 + 6484TIP3 H142011 4.214 3.569 0.195 -0.6783 -1.1404 1.3064 + 6484TIP3 H242012 4.321 3.465 0.169 -1.2269 -1.5026 0.4710 + 6485TIP3 OH242013 1.246 6.230 7.708 -0.0865 -0.2842 -0.0695 + 6485TIP3 H142014 1.316 6.252 7.770 -1.3857 2.1041 0.6986 + 6485TIP3 H242015 1.257 6.292 7.636 0.7422 -2.3200 -1.7909 + 6486TIP3 OH242016 5.590 6.407 2.965 0.1575 0.8082 0.0049 + 6486TIP3 H142017 5.576 6.494 3.003 2.8867 0.3429 2.3911 + 6486TIP3 H242018 5.685 6.396 2.963 -0.0704 -1.6402 -1.4702 + 6487TIP3 OH242019 4.947 3.354 3.077 -0.2406 -0.2819 -0.7254 + 6487TIP3 H142020 4.946 3.306 2.994 0.2915 -0.2309 -0.7697 + 6487TIP3 H242021 4.921 3.290 3.143 -0.4885 -0.3702 -0.9090 + 6488TIP3 OH242022 5.082 6.415 0.216 0.1241 0.2870 -0.1857 + 6488TIP3 H142023 5.006 6.442 0.267 -0.3579 0.6240 -1.0549 + 6488TIP3 H242024 5.047 6.356 0.149 0.7789 -0.3607 0.0333 + 6489TIP3 OH242025 6.929 0.591 7.897 -0.1295 0.3079 -0.3020 + 6489TIP3 H142026 6.998 0.525 7.896 -0.4008 -0.0249 1.3787 + 6489TIP3 H242027 6.873 0.567 7.970 -0.2043 2.4275 0.4086 + 6490TIP3 OH242028 6.473 5.656 8.232 0.6751 0.1817 -0.1127 + 6490TIP3 H142029 6.381 5.631 8.221 0.2736 1.6835 -0.3215 + 6490TIP3 H242030 6.489 5.720 8.163 2.3833 -1.2611 -1.1415 + 6491TIP3 OH242031 0.438 1.607 9.541 0.3794 0.3083 -0.0580 + 6491TIP3 H142032 0.463 1.561 9.621 1.5844 -0.9250 -1.0782 + 6491TIP3 H242033 0.406 1.538 9.483 -1.9014 1.3653 -0.1650 + 6492TIP3 OH242034 0.003 6.369 8.577 -0.2990 0.3855 0.3938 + 6492TIP3 H142035 0.041 6.321 8.503 -0.4748 2.3287 -1.0200 + 6492TIP3 H242036 -0.090 6.374 8.558 -0.3252 1.0337 0.6747 + 6493TIP3 OH242037 2.122 1.431 0.053 -0.2153 0.8031 -0.5500 + 6493TIP3 H142038 2.175 1.383 -0.010 -0.5337 0.7620 -0.7883 + 6493TIP3 H242039 2.097 1.511 0.008 -0.8789 0.5362 -0.6655 + 6494TIP3 OH242040 5.757 0.087 0.179 0.1175 -0.1459 0.2556 + 6494TIP3 H142041 5.851 0.095 0.164 -0.2834 3.9799 -1.4602 + 6494TIP3 H242042 5.717 0.107 0.094 -2.2547 2.0246 1.7174 + 6495TIP3 OH242043 1.280 0.994 7.607 -1.0019 0.1275 0.3213 + 6495TIP3 H142044 1.266 0.900 7.615 -0.5854 -0.3545 -3.2560 + 6495TIP3 H242045 1.196 1.033 7.633 -1.4470 -1.2563 1.0350 + 6496TIP3 OH242046 2.177 0.815 2.121 0.2861 -0.4152 0.1199 + 6496TIP3 H142047 2.150 0.758 2.049 1.5194 -1.4745 0.4472 + 6496TIP3 H242048 2.240 0.876 2.083 0.7444 -0.8106 0.2289 + 6497TIP3 OH242049 3.357 3.292 2.583 -0.3622 0.6646 0.1451 + 6497TIP3 H142050 3.393 3.374 2.617 -1.1366 1.2778 -0.4719 + 6497TIP3 H242051 3.262 3.307 2.579 -0.6732 -0.7404 1.2854 + 6498TIP3 OH242052 4.021 3.391 0.653 0.2058 -0.1000 -0.4841 + 6498TIP3 H142053 4.015 3.470 0.706 0.2284 -0.4603 0.0756 + 6498TIP3 H242054 4.105 3.352 0.678 0.0585 -0.4537 -0.5292 + 6499TIP3 OH242055 7.423 1.642 9.673 0.2038 0.4601 0.2106 + 6499TIP3 H142056 7.337 1.609 9.646 -0.4775 3.1977 -1.3095 + 6499TIP3 H242057 7.430 1.619 9.765 -2.0018 -0.1489 0.2753 + 6500TIP3 OH242058 2.932 6.922 0.131 0.0305 -0.4027 0.0023 + 6500TIP3 H142059 2.934 6.835 0.173 -0.0406 0.0580 0.9963 + 6500TIP3 H242060 2.863 6.969 0.179 -0.9911 -0.2749 -1.5230 + 6501TIP3 OH242061 2.298 3.108 0.122 -0.0739 0.4411 0.5695 + 6501TIP3 H142062 2.392 3.124 0.129 -0.1096 0.2307 1.5636 + 6501TIP3 H242063 2.291 3.031 0.065 0.4155 -0.3306 1.5381 + 6502TIP3 OH242064 7.330 0.677 3.179 0.1175 -0.3461 -0.9394 + 6502TIP3 H142065 7.253 0.622 3.167 0.7038 -1.1448 -1.0942 + 6502TIP3 H242066 7.383 0.662 3.101 0.0277 0.8874 -1.2591 + 6503TIP3 OH242067 6.787 2.565 0.588 -0.3786 0.3995 0.6434 + 6503TIP3 H142068 6.779 2.489 0.646 1.5983 -0.5600 -0.2285 + 6503TIP3 H242069 6.715 2.555 0.526 -0.0955 -0.8335 0.4808 + 6504TIP3 OH242070 5.990 6.079 0.441 -0.8005 -0.2269 0.1495 + 6504TIP3 H142071 5.903 6.045 0.462 -0.6267 -1.2869 -0.7276 + 6504TIP3 H242072 5.979 6.174 0.438 -2.2125 -0.3923 -1.0898 + 6505TIP3 OH242073 6.851 3.295 10.033 -0.3038 -0.1396 0.1740 + 6505TIP3 H142074 6.884 3.235 9.965 0.8714 0.3190 0.3067 + 6505TIP3 H242075 6.930 3.321 10.081 -1.0690 -0.1361 1.4588 + 6506TIP3 OH242076 0.927 5.779 7.805 -0.1075 -0.1871 0.1149 + 6506TIP3 H142077 1.001 5.718 7.801 0.5401 0.5752 0.2154 + 6506TIP3 H242078 0.855 5.732 7.763 0.4975 -0.8503 -0.2085 + 6507TIP3 OH242079 5.033 2.539 1.485 0.2851 -0.0172 -0.2485 + 6507TIP3 H142080 4.965 2.548 1.418 -0.7153 1.5880 0.9240 + 6507TIP3 H242081 5.073 2.454 1.466 -3.0180 -1.7562 -0.1163 + 6508TIP3 OH242082 2.799 5.641 9.573 -0.2911 0.5549 0.2602 + 6508TIP3 H142083 2.894 5.645 9.585 -0.1814 0.5258 -0.5727 + 6508TIP3 H242084 2.773 5.558 9.614 -0.3179 1.6607 2.6743 + 6509TIP3 OH242085 4.319 7.186 0.047 0.0478 0.2185 0.3121 + 6509TIP3 H142086 4.295 7.272 0.012 -0.2421 0.2994 0.7045 + 6509TIP3 H242087 4.304 7.125 -0.025 3.5983 0.9015 -1.2214 + 6510TIP3 OH242088 0.065 4.630 3.651 0.0704 0.3984 0.0254 + 6510TIP3 H142089 -0.003 4.586 3.599 1.1689 1.6317 -2.5874 + 6510TIP3 H242090 0.146 4.585 3.629 0.5857 0.9898 0.6465 + 6511TIP3 OH242091 4.213 5.992 3.110 -0.2681 -0.7044 0.0928 + 6511TIP3 H142092 4.209 6.007 3.204 -1.2381 -1.4686 0.1912 + 6511TIP3 H242093 4.134 6.034 3.076 1.6202 2.4518 -0.8596 + 6512TIP3 OH242094 0.571 5.473 2.684 -0.3005 0.5208 -0.5101 + 6512TIP3 H142095 0.663 5.478 2.709 -0.0106 0.3318 -1.4679 + 6512TIP3 H242096 0.535 5.558 2.706 -0.6498 -0.3229 2.5749 + 6513TIP3 OH242097 0.458 0.532 8.044 -0.8707 0.0175 -0.0772 + 6513TIP3 H142098 0.480 0.470 7.974 -0.8216 -0.2426 0.1638 + 6513TIP3 H242099 0.372 0.566 8.020 -1.0810 -0.4484 -0.0096 + 6514TIP3 OH242100 5.355 1.900 1.044 0.4412 -0.8845 0.5942 + 6514TIP3 H142101 5.381 1.863 0.960 -0.6734 1.2374 -0.7644 + 6514TIP3 H242102 5.301 1.832 1.085 0.8815 -1.8925 -0.4504 + 6515TIP3 OH242103 6.627 3.892 2.425 -0.6537 0.4151 0.2159 + 6515TIP3 H142104 6.545 3.856 2.458 -1.1005 -0.2983 -1.5302 + 6515TIP3 H242105 6.683 3.816 2.411 -0.8209 0.5538 -1.4468 + 6516TIP3 OH242106 5.431 0.867 8.105 0.2352 -0.1895 -0.3237 + 6516TIP3 H142107 5.442 0.952 8.148 -1.0330 0.0143 -0.3507 + 6516TIP3 H242108 5.501 0.863 8.040 1.4840 -0.0114 0.9668 + 6517TIP3 OH242109 4.478 6.837 2.438 0.4373 -0.3179 -0.0277 + 6517TIP3 H142110 4.429 6.878 2.510 -0.2479 -1.2002 0.0247 + 6517TIP3 H242111 4.424 6.762 2.412 0.5249 0.1495 -1.6749 + 6518TIP3 OH242112 5.894 1.706 1.711 -0.2555 0.1418 -0.1055 + 6518TIP3 H142113 5.953 1.761 1.762 1.6507 -0.3787 -1.6150 + 6518TIP3 H242114 5.850 1.767 1.652 -0.7780 0.4599 0.6011 + 6519TIP3 OH242115 2.949 4.060 3.318 0.7414 0.3842 -0.1533 + 6519TIP3 H142116 3.020 3.997 3.334 0.8966 0.5584 -0.1588 + 6519TIP3 H242117 2.871 4.017 3.352 1.2167 1.1773 2.0828 + 6520TIP3 OH242118 6.344 5.234 0.826 0.1700 0.4133 0.6333 + 6520TIP3 H142119 6.313 5.169 0.763 -0.2111 -0.0653 1.2895 + 6520TIP3 H242120 6.378 5.306 0.773 -0.1173 0.0108 -0.1100 + 6521TIP3 OH242121 5.545 4.442 9.953 -0.4547 0.3402 0.3449 + 6521TIP3 H142122 5.474 4.422 9.891 0.0893 0.6456 -0.3919 + 6521TIP3 H242123 5.500 4.476 10.030 -1.0958 1.2869 -0.4117 + 6522TIP3 OH242124 6.316 5.539 7.963 -0.0216 -0.2265 0.3527 + 6522TIP3 H142125 6.412 5.542 7.970 0.1077 -0.0785 -1.1798 + 6522TIP3 H242126 6.297 5.574 7.876 -1.5208 0.3157 0.8607 + 6523TIP3 OH242127 0.790 2.425 9.190 0.4621 0.1240 -0.6737 + 6523TIP3 H142128 0.698 2.404 9.206 0.9765 -0.8729 1.3607 + 6523TIP3 H242129 0.788 2.494 9.125 -1.7467 0.3514 -0.4395 + 6524TIP3 OH242130 4.850 5.043 8.401 0.5744 0.2646 0.2018 + 6524TIP3 H142131 4.860 4.974 8.468 -0.5330 -1.4149 -1.2803 + 6524TIP3 H242132 4.921 5.025 8.339 0.6001 0.8031 0.0759 + 6525TIP3 OH242133 5.779 4.553 2.152 -0.2976 -0.5251 -0.7295 + 6525TIP3 H142134 5.774 4.465 2.188 -0.8890 -0.5790 -0.9351 + 6525TIP3 H242135 5.729 4.549 2.071 -2.1198 0.4973 0.2857 + 6526TIP3 OH242136 1.350 4.169 0.793 -0.0795 -0.3598 -1.2972 + 6526TIP3 H142137 1.325 4.218 0.872 0.2682 1.0779 -2.0535 + 6526TIP3 H242138 1.274 4.113 0.776 -1.2324 1.1384 -1.3549 + 6527TIP3 OH242139 4.564 7.484 0.396 -0.1598 -0.0415 -0.0497 + 6527TIP3 H142140 4.654 7.504 0.370 -0.3671 -0.0596 -0.8190 + 6527TIP3 H242141 4.565 7.489 0.492 0.8548 -0.8903 -0.0009 + 6528TIP3 OH242142 4.173 4.125 1.450 -0.1217 0.3479 0.3950 + 6528TIP3 H142143 4.187 4.085 1.536 -1.7459 -1.0236 0.0715 + 6528TIP3 H242144 4.257 4.166 1.429 0.5117 0.1430 2.3290 + 6529TIP3 OH242145 1.434 2.414 2.208 0.1769 -0.2922 -0.3690 + 6529TIP3 H142146 1.410 2.507 2.211 0.2279 -0.2005 -1.9693 + 6529TIP3 H242147 1.355 2.370 2.178 -0.0128 -0.8637 0.8930 + 6530TIP3 OH242148 1.638 5.094 7.779 0.1726 -0.0470 -0.7959 + 6530TIP3 H142149 1.647 5.189 7.772 1.3849 -0.0416 0.3689 + 6530TIP3 H242150 1.650 5.062 7.690 -0.4703 0.9048 -1.2356 + 6531TIP3 OH242151 2.433 6.718 1.075 0.0953 0.2869 0.0425 + 6531TIP3 H142152 2.513 6.748 1.032 0.5183 2.2146 1.9871 + 6531TIP3 H242153 2.380 6.797 1.087 -1.2937 -0.6574 0.4389 + 6532TIP3 OH242154 5.942 3.615 0.270 -0.1508 0.6711 0.0993 + 6532TIP3 H142155 5.939 3.649 0.359 -2.0472 1.1221 -0.0952 + 6532TIP3 H242156 5.860 3.645 0.230 0.5015 0.2004 -1.6974 + 6533TIP3 OH242157 0.702 4.838 8.315 0.1214 0.1817 0.4179 + 6533TIP3 H142158 0.755 4.766 8.280 -1.2145 -0.6933 0.1309 + 6533TIP3 H242159 0.724 4.913 8.260 -0.4040 -0.6680 -1.0074 + 6534TIP3 OH242160 6.759 5.920 2.759 0.0650 0.0100 -0.4208 + 6534TIP3 H142161 6.743 5.842 2.812 -0.4609 0.3558 -0.0616 + 6534TIP3 H242162 6.690 5.918 2.693 0.2166 0.0248 -0.5779 + 6535TIP3 OH242163 2.298 7.339 0.175 -0.1751 -0.3802 0.6871 + 6535TIP3 H142164 2.368 7.358 0.112 -0.5838 -1.6835 -0.2065 + 6535TIP3 H242165 2.224 7.392 0.146 -0.1030 -0.3455 0.5662 + 6536TIP3 OH242166 4.485 0.470 1.423 0.2667 0.1579 0.2570 + 6536TIP3 H142167 4.536 0.396 1.390 -0.1050 0.0368 -0.0604 + 6536TIP3 H242168 4.441 0.436 1.501 2.6451 0.9875 2.0776 + 6537TIP3 OH242169 0.456 2.745 7.964 0.3420 -0.0727 -0.2414 + 6537TIP3 H142170 0.480 2.834 7.940 -1.2253 0.4187 -0.0975 + 6537TIP3 H242171 0.539 2.701 7.982 1.1362 1.3386 -0.3698 + 6538TIP3 OH242172 6.042 5.163 3.191 0.0251 -0.0969 -0.7473 + 6538TIP3 H142173 5.958 5.135 3.227 0.8876 -3.8365 -1.2690 + 6538TIP3 H242174 6.093 5.189 3.267 -0.5006 -1.1193 -0.0264 + 6539TIP3 OH242175 5.091 4.092 8.426 -0.2352 0.7524 -0.0393 + 6539TIP3 H142176 5.035 4.028 8.470 -0.5101 0.1299 -1.2364 + 6539TIP3 H242177 5.033 4.166 8.407 -0.0322 1.1721 0.9176 + 6540TIP3 OH242178 4.226 2.924 0.962 -0.1132 -0.0293 0.3928 + 6540TIP3 H142179 4.190 3.012 0.957 -0.2623 0.0483 2.0999 + 6540TIP3 H242180 4.319 2.937 0.978 -0.0585 -0.1891 0.2131 + 6541TIP3 OH242181 1.408 2.293 8.075 0.2343 0.5418 0.2007 + 6541TIP3 H142182 1.388 2.353 8.148 -1.3471 -0.4264 0.6148 + 6541TIP3 H242183 1.440 2.214 8.118 -1.4255 -0.3141 -0.0626 + 6542TIP3 OH242184 3.131 3.587 9.263 -0.0238 -0.2387 -0.8307 + 6542TIP3 H142185 3.046 3.585 9.308 0.9556 -0.1501 1.1452 + 6542TIP3 H242186 3.145 3.680 9.243 1.0656 0.2900 1.9490 + 6543TIP3 OH242187 3.468 4.038 10.027 -0.1728 0.2221 -0.0365 + 6543TIP3 H142188 3.482 4.016 9.934 -1.3230 0.9921 -0.4188 + 6543TIP3 H242189 3.376 4.064 10.031 -0.2730 -0.3057 1.4427 + 6544TIP3 OH242190 5.085 7.212 1.997 -0.5932 0.0560 0.0316 + 6544TIP3 H142191 5.054 7.190 2.085 0.0155 0.8687 0.4535 + 6544TIP3 H242192 5.035 7.290 1.973 -1.6129 -0.8168 -0.8386 + 6545TIP3 OH242193 2.900 4.731 2.343 0.1211 -0.0808 0.7781 + 6545TIP3 H142194 2.914 4.760 2.252 -0.8168 0.4153 0.7833 + 6545TIP3 H242195 2.989 4.722 2.379 0.5672 -1.6092 -0.5790 + 6546TIP3 OH242196 2.985 6.791 9.257 0.3609 -0.2520 -0.0088 + 6546TIP3 H142197 3.012 6.879 9.283 -0.2207 -0.0613 -0.0344 + 6546TIP3 H242198 2.942 6.755 9.334 -0.3494 -0.1106 -0.3270 + 6547TIP3 OH242199 6.710 6.293 8.257 0.0890 0.5983 -0.2976 + 6547TIP3 H142200 6.636 6.291 8.196 -0.5693 0.0118 0.4883 + 6547TIP3 H242201 6.788 6.290 8.201 -0.5001 -1.3802 -1.1003 + 6548TIP3 OH242202 6.059 5.800 0.723 -0.1926 -0.1176 -0.2442 + 6548TIP3 H142203 6.138 5.793 0.670 -0.6240 0.5362 -0.9941 + 6548TIP3 H242204 6.059 5.889 0.756 -0.2890 -0.3079 0.2716 + 6549TIP3 OH242205 5.131 3.890 9.093 0.6561 0.3609 0.0480 + 6549TIP3 H142206 5.173 3.804 9.103 1.6421 0.9607 1.4151 + 6549TIP3 H242207 5.077 3.881 9.014 0.2036 -1.7199 0.5138 + 6550TIP3 OH242208 6.320 3.193 9.198 0.3526 0.4916 0.0016 + 6550TIP3 H142209 6.260 3.235 9.137 1.4626 0.9868 -0.7769 + 6550TIP3 H242210 6.264 3.164 9.270 -0.9117 0.3251 -1.0121 + 6551TIP3 OH242211 0.956 4.890 8.099 0.7235 0.2491 0.4868 + 6551TIP3 H142212 0.926 4.813 8.146 2.1555 -0.3118 0.5229 + 6551TIP3 H242213 1.019 4.931 8.158 1.5709 0.2545 -0.4070 + 6552TIP3 OH242214 1.107 7.025 2.213 0.2358 -0.1043 -0.1917 + 6552TIP3 H142215 1.148 6.945 2.180 1.3382 0.3068 0.1350 + 6552TIP3 H242216 1.064 7.063 2.136 -0.5060 -1.1058 -0.3022 + 6553TIP3 OH242217 6.332 1.690 8.514 0.1061 0.2807 -0.1336 + 6553TIP3 H142218 6.278 1.762 8.544 -0.3932 0.3167 -1.0734 + 6553TIP3 H242219 6.397 1.731 8.456 -0.4572 -0.0525 -1.0311 + 6554TIP3 OH242220 3.143 5.693 6.915 -0.0974 0.5035 0.6961 + 6554TIP3 H142221 3.208 5.746 6.869 1.4297 -0.7555 1.3313 + 6554TIP3 H242222 3.089 5.757 6.962 0.7183 1.5718 0.2234 + 6555TIP3 OH242223 1.346 0.664 6.702 0.2337 0.2672 0.0399 + 6555TIP3 H142224 1.392 0.648 6.785 0.2876 -2.9764 -0.5011 + 6555TIP3 H242225 1.369 0.754 6.679 1.1253 0.8892 2.9550 + 6556TIP3 OH242226 0.522 3.881 0.220 0.1866 0.0909 0.1073 + 6556TIP3 H142227 0.468 3.936 0.277 -0.3606 -0.9509 0.6015 + 6556TIP3 H242228 0.611 3.914 0.234 -0.3543 2.6505 -1.6400 + 6557TIP3 OH242229 3.017 1.923 2.970 -0.0995 -0.4444 -0.1463 + 6557TIP3 H142230 3.088 1.938 3.032 -0.9247 1.8947 0.3207 + 6557TIP3 H242231 3.034 1.983 2.898 -1.4194 -0.0402 -0.1620 + 6558TIP3 OH242232 2.704 3.174 9.272 0.6134 0.1772 0.4186 + 6558TIP3 H142233 2.734 3.106 9.211 -0.9371 -1.2445 1.1645 + 6558TIP3 H242234 2.654 3.235 9.217 -0.4587 -0.8930 0.1761 + 6559TIP3 OH242235 5.233 4.724 1.794 -0.0909 0.2265 0.1571 + 6559TIP3 H142236 5.175 4.800 1.784 0.7176 0.8419 0.0861 + 6559TIP3 H242237 5.227 4.702 1.887 -1.3532 -0.4633 -0.0678 + 6560TIP3 OH242238 4.446 2.178 6.803 0.1090 -0.1963 0.6186 + 6560TIP3 H142239 4.526 2.226 6.782 -0.0493 -0.1225 0.1759 + 6560TIP3 H242240 4.456 2.094 6.757 0.5689 -0.7676 1.7192 + 6561TIP3 OH242241 1.423 3.297 0.325 -0.9382 0.0293 -0.6878 + 6561TIP3 H142242 1.499 3.241 0.314 0.8857 1.8839 1.4674 + 6561TIP3 H242243 1.406 3.297 0.419 -2.3447 1.2169 -0.8971 + 6562TIP3 OH242244 6.651 5.344 7.948 0.7483 0.0363 -0.0036 + 6562TIP3 H142245 6.738 5.354 7.909 1.2268 0.3272 1.0729 + 6562TIP3 H242246 6.610 5.430 7.938 2.3331 1.4057 3.3816 + 6563TIP3 OH242247 6.923 3.011 2.380 -0.3776 -0.0780 0.4618 + 6563TIP3 H142248 6.877 2.970 2.454 -2.1278 -0.3180 -0.6809 + 6563TIP3 H242249 6.946 3.098 2.412 -0.1304 -0.5498 1.6334 + 6564TIP3 OH242250 3.653 3.592 7.632 -0.1762 0.0469 0.2531 + 6564TIP3 H142251 3.609 3.577 7.548 -1.2447 -1.0609 0.9904 + 6564TIP3 H242252 3.705 3.512 7.646 0.0427 0.2524 0.6283 + 6565TIP3 OH242253 5.678 2.264 1.042 -0.1048 0.8269 -0.5483 + 6565TIP3 H142254 5.605 2.318 1.010 -0.5254 0.5800 -0.0289 + 6565TIP3 H242255 5.684 2.193 0.979 -2.7713 -1.2332 1.2878 + 6566TIP3 OH242256 5.181 4.203 8.021 -0.1714 0.2403 -0.1272 + 6566TIP3 H142257 5.253 4.239 8.073 0.7319 -1.6020 -0.0084 + 6566TIP3 H242258 5.135 4.144 8.081 -2.1070 1.7025 -0.0763 + 6567TIP3 OH242259 1.140 2.538 3.047 0.2523 -0.3425 0.4933 + 6567TIP3 H142260 1.147 2.628 3.015 -0.2170 -0.7525 -0.8821 + 6567TIP3 H242261 1.230 2.506 3.051 0.3119 -0.5307 -1.3405 + 6568TIP3 OH242262 0.336 6.546 1.560 0.2768 0.5345 -0.4207 + 6568TIP3 H142263 0.428 6.531 1.581 -0.4648 -2.9891 0.9406 + 6568TIP3 H242264 0.335 6.554 1.464 1.8435 -1.5938 -0.7007 + 6569TIP3 OH242265 0.400 6.495 0.674 0.4102 -0.5124 -0.1273 + 6569TIP3 H142266 0.462 6.469 0.606 -1.1588 2.1990 -2.8171 + 6569TIP3 H242267 0.314 6.470 0.640 -0.2907 -1.4174 2.1117 + 6570TIP3 OH242268 1.769 6.118 1.358 -0.6100 -0.5117 0.3629 + 6570TIP3 H142269 1.775 6.168 1.440 1.1816 -0.7734 0.4234 + 6570TIP3 H242270 1.764 6.185 1.290 0.4926 -0.2511 0.5275 + 6571TIP3 OH242271 4.390 7.236 1.658 0.4955 0.5833 -0.4471 + 6571TIP3 H142272 4.456 7.223 1.725 0.2545 0.4673 -0.2318 + 6571TIP3 H242273 4.340 7.312 1.688 1.0117 1.1557 -0.9938 + 6572TIP3 OH242274 0.679 3.260 7.312 -0.3291 0.1554 0.1309 + 6572TIP3 H142275 0.770 3.242 7.288 0.1045 0.3057 1.6101 + 6572TIP3 H242276 0.656 3.189 7.372 -0.8900 0.6398 0.4948 + 6573TIP3 OH242277 6.696 7.017 9.440 0.4173 -0.4168 0.2883 + 6573TIP3 H142278 6.728 6.991 9.527 -1.6945 0.2198 1.3259 + 6573TIP3 H242279 6.758 7.084 9.411 1.9441 -1.6182 0.6549 + 6574TIP3 OH242280 2.738 4.689 7.991 -0.7939 -0.4297 0.4018 + 6574TIP3 H142281 2.805 4.648 7.936 -0.3174 1.4277 -0.4511 + 6574TIP3 H242282 2.656 4.672 7.945 -0.5603 -0.1288 -0.1359 + 6575TIP3 OH242283 6.601 0.648 0.166 0.4912 -0.1467 0.3794 + 6575TIP3 H142284 6.696 0.639 0.175 0.6652 1.1587 0.0145 + 6575TIP3 H242285 6.576 0.578 0.105 1.1786 -0.6237 0.6361 + 6576TIP3 OH242286 4.398 5.371 9.228 0.5506 0.1709 -0.4487 + 6576TIP3 H142287 4.433 5.427 9.159 1.5221 1.2278 0.8401 + 6576TIP3 H242288 4.468 5.367 9.293 -0.5264 -0.3476 0.7185 + 6577TIP3 OH242289 1.072 5.323 1.505 -1.1745 0.8653 0.1310 + 6577TIP3 H142290 1.163 5.314 1.478 -1.5313 0.2031 -0.8889 + 6577TIP3 H242291 1.066 5.413 1.539 -0.1137 0.8575 0.3780 + 6578TIP3 OH242292 6.094 0.645 7.307 -0.2746 0.4665 -0.7927 + 6578TIP3 H142293 6.112 0.737 7.287 -1.2868 1.0329 0.7447 + 6578TIP3 H242294 6.038 0.616 7.235 1.1820 0.6235 -2.0310 + 6579TIP3 OH242295 3.435 4.046 8.294 -0.2469 0.1415 0.1437 + 6579TIP3 H142296 3.494 3.976 8.324 0.2637 0.4835 -0.0413 + 6579TIP3 H242297 3.423 4.102 8.370 -0.8493 -0.2758 0.3589 + 6580TIP3 OH242298 1.461 3.917 8.182 0.2812 0.5319 0.6715 + 6580TIP3 H142299 1.517 3.875 8.117 -0.1990 -0.6317 0.9857 + 6580TIP3 H242300 1.374 3.917 8.143 0.3559 1.7577 0.4533 + 6581TIP3 OH242301 7.530 6.092 8.053 -0.4815 0.1305 -0.0270 + 6581TIP3 H142302 7.461 6.033 8.024 -0.9712 1.6468 -2.1617 + 6581TIP3 H242303 7.526 6.088 8.148 -3.3720 0.0053 -0.0714 + 6582TIP3 OH242304 4.693 0.312 1.316 -0.3286 0.6534 0.0732 + 6582TIP3 H142305 4.717 0.284 1.404 0.4272 -0.2204 -0.3925 + 6582TIP3 H242306 4.777 0.316 1.269 -1.0183 -4.4174 -2.2030 + 6583TIP3 OH242307 3.761 3.809 7.770 -0.0861 0.0365 0.5016 + 6583TIP3 H142308 3.798 3.861 7.699 0.9434 0.4322 1.3078 + 6583TIP3 H242309 3.733 3.728 7.727 -0.3948 0.6604 -0.5210 + 6584TIP3 OH242310 1.743 4.312 0.314 0.8122 -0.0266 0.1477 + 6584TIP3 H142311 1.756 4.362 0.233 -0.9902 0.5590 0.1578 + 6584TIP3 H242312 1.807 4.349 0.375 1.5395 0.1940 -0.7287 + 6585TIP3 OH242313 0.286 4.014 0.101 -0.1375 0.0422 -0.1098 + 6585TIP3 H142314 0.221 4.023 0.171 -1.6645 -1.4263 -1.2698 + 6585TIP3 H242315 0.347 3.947 0.134 1.5519 2.1967 1.4493 + 6586TIP3 OH242316 1.931 6.651 2.236 -0.6709 0.6602 -0.4785 + 6586TIP3 H142317 1.905 6.574 2.184 -1.7511 0.6135 0.1118 + 6586TIP3 H242318 1.978 6.615 2.311 -0.0701 0.6647 -0.8429 + 6587TIP3 OH242319 5.736 0.351 9.002 0.9057 -0.0208 -0.3283 + 6587TIP3 H142320 5.769 0.441 9.010 0.3589 0.0823 0.8774 + 6587TIP3 H242321 5.790 0.299 9.061 -0.5970 0.0370 1.1658 + 6588TIP3 OH242322 3.515 5.078 3.196 -0.6175 0.2295 0.3372 + 6588TIP3 H142323 3.545 5.001 3.244 -0.3052 1.8064 2.8914 + 6588TIP3 H242324 3.574 5.148 3.226 -1.3189 1.6030 -1.3573 + 6589TIP3 OH242325 3.634 1.211 2.279 -0.0300 0.2502 -0.2877 + 6589TIP3 H142326 3.638 1.137 2.340 -1.6167 -0.2999 -0.7941 + 6589TIP3 H242327 3.651 1.288 2.334 -1.7073 -0.1971 0.9364 + 6590TIP3 OH242328 6.681 5.747 9.413 -0.4008 0.4670 0.5977 + 6590TIP3 H142329 6.655 5.817 9.352 2.9072 0.2772 -1.2320 + 6590TIP3 H242330 6.693 5.792 9.497 -1.6492 1.3978 0.3128 + 6591TIP3 OH242331 5.238 3.575 7.272 0.0778 -0.2591 -0.4507 + 6591TIP3 H142332 5.273 3.616 7.193 1.8069 -1.4515 -0.3688 + 6591TIP3 H242333 5.217 3.648 7.330 -0.0109 0.5854 -1.5209 + 6592TIP3 OH242334 1.908 3.390 7.112 0.4173 -0.5168 0.0002 + 6592TIP3 H142335 1.848 3.415 7.182 -0.3668 2.6533 -1.6216 + 6592TIP3 H242336 1.858 3.407 7.031 2.4120 -0.8333 -1.3598 + 6593TIP3 OH242337 5.810 0.329 3.015 0.7180 0.0326 -0.3133 + 6593TIP3 H142338 5.720 0.343 3.043 0.7357 -0.3461 -0.0697 + 6593TIP3 H242339 5.858 0.403 3.052 0.5973 -0.0358 -0.0173 + 6594TIP3 OH242340 2.813 2.908 7.958 -0.2237 -0.2111 -0.0120 + 6594TIP3 H142341 2.832 2.920 8.051 -1.5789 2.3390 0.0341 + 6594TIP3 H242342 2.883 2.955 7.913 -1.8199 2.2854 -0.0681 + 6595TIP3 OH242343 6.585 5.919 2.530 0.3620 0.4595 1.3690 + 6595TIP3 H142344 6.500 5.914 2.487 1.1395 -0.9345 -0.1358 + 6595TIP3 H242345 6.609 6.011 2.528 0.9869 0.3712 -2.6575 + 6596TIP3 OH242346 6.991 1.780 0.303 -0.6122 0.3412 -0.3829 + 6596TIP3 H142347 6.977 1.707 0.364 -0.5214 0.0705 -0.6872 + 6596TIP3 H242348 6.904 1.811 0.282 -0.6261 0.9326 0.4828 + 6597TIP3 OH242349 0.920 5.533 7.374 -0.3678 0.2596 -0.0701 + 6597TIP3 H142350 0.874 5.491 7.447 1.8158 0.4287 1.5444 + 6597TIP3 H242351 0.867 5.610 7.353 -1.6487 -0.4205 0.5502 + 6598TIP3 OH242352 2.461 3.256 6.586 -0.6887 -0.0690 0.8165 + 6598TIP3 H142353 2.443 3.198 6.511 -0.0492 1.5753 -0.6836 + 6598TIP3 H242354 2.535 3.215 6.630 -1.6744 -1.5794 1.1677 + 6599TIP3 OH242355 2.535 4.548 7.118 -0.0458 0.2697 0.7465 + 6599TIP3 H142356 2.614 4.493 7.115 0.0940 0.5009 0.1552 + 6599TIP3 H242357 2.564 4.634 7.088 -0.8426 -0.0386 -0.9784 + 6600TIP3 OH242358 0.639 3.574 8.648 -0.2608 0.5123 -0.2569 + 6600TIP3 H142359 0.564 3.620 8.610 -1.3052 0.3123 1.4918 + 6600TIP3 H242360 0.609 3.485 8.662 0.6915 0.1222 -0.5657 + 6601TIP3 OH242361 2.323 3.900 2.427 0.3732 0.3437 -0.2803 + 6601TIP3 H142362 2.388 3.904 2.357 1.7570 0.0083 0.9190 + 6601TIP3 H242363 2.305 3.991 2.449 1.4657 0.4607 0.2315 + 6602TIP3 OH242364 4.532 4.700 2.344 0.2108 -0.3062 -0.2255 + 6602TIP3 H142365 4.471 4.679 2.415 0.6003 1.1460 0.5937 + 6602TIP3 H242366 4.557 4.791 2.361 -0.4509 0.4329 -2.7996 + 6603TIP3 OH242367 5.142 6.831 1.735 0.2827 -0.0141 -0.0970 + 6603TIP3 H142368 5.097 6.915 1.743 0.1393 -0.2015 1.2852 + 6603TIP3 H242369 5.081 6.776 1.686 0.7297 0.9050 -1.7684 + 6604TIP3 OH242370 5.116 6.357 9.627 -0.0515 0.3589 -0.4858 + 6604TIP3 H142371 5.028 6.356 9.588 -0.4750 -0.9953 0.4645 + 6604TIP3 H242372 5.174 6.333 9.555 -0.4989 0.7299 -0.9859 + 6605TIP3 OH242373 2.260 2.810 6.760 -0.6702 0.1412 0.1463 + 6605TIP3 H142374 2.344 2.856 6.763 -1.2409 1.2580 -0.6795 + 6605TIP3 H242375 2.196 2.873 6.793 -1.5884 0.2844 -1.7769 + 6606TIP3 OH242376 4.442 6.003 8.510 -0.2538 -0.0748 -0.0258 + 6606TIP3 H142377 4.509 6.026 8.446 -0.8479 -0.8582 -0.9429 + 6606TIP3 H242378 4.458 5.911 8.531 -1.2772 -0.3935 -0.5618 + 6607TIP3 OH242379 3.125 1.410 9.177 -0.0937 -0.0639 -0.1594 + 6607TIP3 H142380 3.217 1.433 9.171 -0.2632 0.4766 -0.6803 + 6607TIP3 H242381 3.125 1.318 9.204 0.5789 0.6013 2.4315 + 6608TIP3 OH242382 3.213 3.657 8.504 -0.1438 0.6678 0.6066 + 6608TIP3 H142383 3.121 3.681 8.513 -0.6590 -1.7842 3.2297 + 6608TIP3 H242384 3.261 3.738 8.520 -1.7221 2.3470 -2.2962 + 6609TIP3 OH242385 1.137 3.961 3.101 0.3983 -0.3721 0.7294 + 6609TIP3 H142386 1.228 3.933 3.113 0.6067 -0.0470 -0.0176 + 6609TIP3 H242387 1.143 4.035 3.040 -0.0410 1.8101 3.1088 + 6610TIP3 OH242388 4.813 4.401 9.327 0.4137 0.4162 0.3461 + 6610TIP3 H142389 4.863 4.483 9.325 -0.5819 1.0317 -0.3484 + 6610TIP3 H242390 4.756 4.406 9.249 0.0863 -0.7714 0.4960 + 6611TIP3 OH242391 7.438 5.891 7.023 -0.9541 0.1209 0.0875 + 6611TIP3 H142392 7.486 5.952 7.078 0.8736 0.5038 -1.7976 + 6611TIP3 H242393 7.480 5.806 7.039 0.2118 0.3892 -1.2762 + 6612TIP3 OH242394 1.985 2.017 7.842 0.1338 0.2545 0.2812 + 6612TIP3 H142395 1.998 1.923 7.829 -1.9601 0.0266 -0.3753 + 6612TIP3 H242396 2.065 2.057 7.808 0.1934 -1.1588 -1.3469 + 6613TIP3 OH242397 5.559 3.101 8.695 0.3083 -0.4968 -0.0084 + 6613TIP3 H142398 5.619 3.078 8.765 -0.2587 0.8884 0.9744 + 6613TIP3 H242399 5.538 3.017 8.653 3.4469 -0.9468 -0.8912 + 6614TIP3 OH242400 3.520 6.011 9.330 0.3982 -0.2152 0.3304 + 6614TIP3 H142401 3.442 5.958 9.317 -0.4063 1.0223 -0.1299 + 6614TIP3 H242402 3.541 6.001 9.423 -0.3442 -0.5312 0.4676 + 6615TIP3 OH242403 3.591 2.228 6.630 -0.0432 -0.0955 0.1436 + 6615TIP3 H142404 3.501 2.245 6.659 0.2518 1.5969 0.1919 + 6615TIP3 H242405 3.600 2.133 6.632 -1.9853 -0.3347 -0.3169 + 6616TIP3 OH242406 7.129 0.541 9.898 -0.2077 0.0569 -0.3011 + 6616TIP3 H142407 7.111 0.534 9.992 -0.1542 0.3759 -0.2650 + 6616TIP3 H242408 7.145 0.451 9.870 -0.9221 -0.1258 -0.1461 + 6617TIP3 OH242409 2.234 2.888 7.312 0.0248 0.3185 0.1534 + 6617TIP3 H142410 2.186 2.808 7.291 1.5177 -0.4544 -0.4517 + 6617TIP3 H242411 2.304 2.892 7.248 0.0525 2.0770 0.2432 + 6618TIP3 OH242412 1.968 1.314 9.615 0.1880 0.3851 -0.1773 + 6618TIP3 H142413 1.884 1.292 9.574 0.2935 1.2453 -0.8787 + 6618TIP3 H242414 2.034 1.277 9.556 0.3155 0.1104 0.1345 + 6619TIP3 OH242415 6.123 5.515 1.456 0.1354 -0.3984 -0.5910 + 6619TIP3 H142416 6.190 5.446 1.453 -1.2474 -1.8622 0.5474 + 6619TIP3 H242417 6.165 5.586 1.504 1.3238 -0.7623 -1.0484 + 6620TIP3 OH242418 1.308 1.497 2.249 -0.2012 -0.2834 -0.4387 + 6620TIP3 H142419 1.338 1.486 2.159 -2.0956 0.9216 -1.2761 + 6620TIP3 H242420 1.303 1.592 2.262 1.8176 -0.3470 1.6258 + 6621TIP3 OH242421 4.480 5.797 7.759 -0.1496 -0.2501 0.1282 + 6621TIP3 H142422 4.419 5.728 7.787 -0.3000 -0.1369 0.0789 + 6621TIP3 H242423 4.501 5.775 7.668 -0.4261 -0.0678 0.0184 + 6622TIP3 OH242424 3.982 4.184 8.032 0.0405 0.3364 -0.1346 + 6622TIP3 H142425 4.041 4.111 8.047 1.6012 1.8567 1.7044 + 6622TIP3 H242426 3.910 4.170 8.093 1.0261 0.9546 1.2462 + 6623TIP3 OH242427 2.314 1.274 10.016 -0.1278 -0.2578 -0.1002 + 6623TIP3 H142428 2.351 1.187 10.000 2.0081 0.3729 0.9862 + 6623TIP3 H242429 2.326 1.321 9.933 1.0560 -0.2487 0.0570 + 6624TIP3 OH242430 2.857 7.127 1.902 -0.1171 -0.2891 0.0586 + 6624TIP3 H142431 2.895 7.212 1.877 -0.2280 -0.1563 0.3390 + 6624TIP3 H242432 2.767 7.148 1.928 0.3039 -0.2639 1.5585 + 6625TIP3 OH242433 1.514 4.644 8.226 0.8701 -0.0177 0.0513 + 6625TIP3 H142434 1.479 4.692 8.151 -0.5947 0.1152 0.7872 + 6625TIP3 H242435 1.552 4.565 8.188 0.3095 0.1334 -0.8622 + 6626TIP3 OH242436 6.631 1.669 1.212 0.3081 -0.1423 0.6189 + 6626TIP3 H142437 6.567 1.728 1.252 -1.6685 -0.9550 -1.1311 + 6626TIP3 H242438 6.621 1.586 1.258 -0.4319 -0.4623 -0.0880 + 6627TIP3 OH242439 6.780 6.281 9.080 -0.0974 -0.3592 -0.2054 + 6627TIP3 H142440 6.848 6.300 9.015 0.2198 1.0912 0.5227 + 6627TIP3 H242441 6.710 6.238 9.029 0.7516 -0.5906 -1.2176 + 6628TIP3 OH242442 5.910 5.030 7.543 -0.2623 -0.1020 -0.2050 + 6628TIP3 H142443 5.997 4.992 7.558 -0.6517 -0.5629 0.9699 + 6628TIP3 H242444 5.902 5.033 7.448 0.7273 -0.7901 -0.3287 + 6629TIP3 OH242445 2.717 3.299 0.801 0.3896 0.4580 0.5900 + 6629TIP3 H142446 2.715 3.302 0.897 -1.0389 -2.8775 0.8050 + 6629TIP3 H242447 2.737 3.207 0.781 0.7395 1.0997 -2.3417 + 6630TIP3 OH242448 4.434 1.169 1.323 0.8649 0.2866 0.0371 + 6630TIP3 H142449 4.483 1.146 1.401 1.8452 -1.0130 -0.9154 + 6630TIP3 H242450 4.478 1.248 1.289 1.2575 0.0898 0.0851 + 6631TIP3 OH242451 2.183 1.097 8.007 0.0815 -0.0542 -0.7170 + 6631TIP3 H142452 2.140 1.147 7.938 2.6746 0.4412 -2.1245 + 6631TIP3 H242453 2.242 1.161 8.049 1.8833 -1.3596 -1.1359 + 6632TIP3 OH242454 0.634 2.553 7.485 -0.0475 0.3305 0.6121 + 6632TIP3 H142455 0.588 2.526 7.564 -2.9935 -1.1241 -1.4481 + 6632TIP3 H242456 0.586 2.513 7.413 3.5857 0.0075 -1.9110 + 6633TIP3 OH242457 1.603 6.006 6.529 -0.0562 -0.2992 0.5971 + 6633TIP3 H142458 1.696 6.029 6.541 -0.6082 1.8950 1.2992 + 6633TIP3 H242459 1.569 6.076 6.473 -1.5478 -0.3536 1.3939 + 6634TIP3 OH242460 3.684 5.093 1.373 -0.3742 0.2547 -0.4467 + 6634TIP3 H142461 3.613 5.099 1.310 0.9334 -1.2592 -2.1398 + 6634TIP3 H242462 3.737 5.171 1.357 -0.4716 0.2788 -0.6456 + 6635TIP3 OH242463 5.788 1.963 1.618 -0.2994 0.5024 0.2091 + 6635TIP3 H142464 5.770 2.022 1.691 -1.7466 2.1096 -1.3496 + 6635TIP3 H242465 5.840 2.016 1.558 -1.4409 0.1689 -1.1259 + 6636TIP3 OH242466 1.941 0.940 8.033 -0.1225 -0.1538 0.1489 + 6636TIP3 H142467 2.030 0.965 8.010 -0.4105 1.4214 0.6274 + 6636TIP3 H242468 1.908 0.894 7.955 1.8907 -3.1005 0.8559 + 6637TIP3 OH242469 1.254 1.694 9.272 0.5662 -0.0438 0.3216 + 6637TIP3 H142470 1.259 1.730 9.183 -1.0531 -2.2851 -0.7573 + 6637TIP3 H242471 1.193 1.751 9.318 0.1949 0.2172 -0.4821 + 6638TIP3 OH242472 5.322 3.762 2.783 0.3177 0.4574 0.5501 + 6638TIP3 H142473 5.323 3.706 2.706 2.0440 0.6637 0.3854 + 6638TIP3 H242474 5.233 3.754 2.817 0.1219 -1.2793 -0.2544 + 6639TIP3 OH242475 7.230 4.600 7.121 0.0712 0.1057 -0.0148 + 6639TIP3 H142476 7.279 4.683 7.131 0.6444 -0.2599 0.3155 + 6639TIP3 H242477 7.153 4.612 7.176 0.3841 0.2555 0.4049 + 6640TIP3 OH242478 7.373 1.611 1.905 -0.6427 -0.3950 0.0381 + 6640TIP3 H142479 7.420 1.637 1.826 -1.1082 -3.4498 -1.4152 + 6640TIP3 H242480 7.436 1.624 1.976 0.7855 -0.1268 -1.2240 + 6641TIP3 OH242481 5.042 1.789 1.786 -0.3953 0.7806 0.2212 + 6641TIP3 H142482 5.067 1.803 1.695 -0.8709 -1.7361 -0.3778 + 6641TIP3 H242483 5.030 1.694 1.793 1.8142 0.6012 3.4824 + 6642TIP3 OH242484 1.668 1.627 8.614 0.1455 -0.4228 -0.4083 + 6642TIP3 H142485 1.761 1.617 8.593 0.4709 -2.1608 1.4882 + 6642TIP3 H242486 1.627 1.547 8.579 -0.4858 -0.0504 -0.5262 + 6643TIP3 OH242487 6.905 1.331 1.086 0.3085 0.5302 0.4228 + 6643TIP3 H142488 6.990 1.321 1.129 0.1403 0.0056 0.6486 + 6643TIP3 H242489 6.906 1.419 1.051 0.8258 0.6384 0.6957 + 6644TIP3 OH242490 5.175 3.240 2.230 0.4038 0.3495 -0.4905 + 6644TIP3 H142491 5.164 3.145 2.223 -2.1515 0.6793 -2.1829 + 6644TIP3 H242492 5.251 3.251 2.287 0.1088 -2.6905 0.6771 + 6645TIP3 OH242493 6.787 4.707 8.645 0.0591 -0.2951 -0.4373 + 6645TIP3 H142494 6.757 4.616 8.648 0.8279 -0.5402 0.5639 + 6645TIP3 H242495 6.877 4.701 8.615 0.1056 0.1340 -0.3866 + 6646TIP3 OH242496 3.525 3.845 0.538 0.0669 -0.2501 -0.6084 + 6646TIP3 H142497 3.575 3.770 0.570 0.3731 0.4427 0.6105 + 6646TIP3 H242498 3.440 3.837 0.581 0.2783 0.3690 -0.0601 + 6647TIP3 OH242499 6.842 2.445 2.401 -0.1203 0.4362 0.0672 + 6647TIP3 H142500 6.897 2.507 2.353 0.4688 0.2254 0.4597 + 6647TIP3 H242501 6.783 2.501 2.452 -0.8239 0.6615 -0.9671 + 6648TIP3 OH242502 4.708 4.920 0.806 0.0774 0.3068 0.4728 + 6648TIP3 H142503 4.648 4.894 0.876 -1.0792 -2.5423 -1.4171 + 6648TIP3 H242504 4.651 4.955 0.737 0.2283 -3.4070 -1.7921 + 6649TIP3 OH242505 2.773 6.755 6.543 0.0960 -0.1912 0.0774 + 6649TIP3 H142506 2.854 6.704 6.537 -0.2696 -0.9078 0.8567 + 6649TIP3 H242507 2.713 6.697 6.590 -1.0397 0.1141 -0.9574 + 6650TIP3 OH242508 3.693 6.909 8.592 0.2185 0.2946 -0.1826 + 6650TIP3 H142509 3.693 6.870 8.505 -0.0233 -1.0161 0.3825 + 6650TIP3 H242510 3.711 6.836 8.651 -1.0241 0.8678 0.9758 + 6651TIP3 OH242511 6.789 2.653 10.001 0.1839 -0.1241 0.2426 + 6651TIP3 H142512 6.769 2.560 10.010 1.7297 -0.5511 -0.3060 + 6651TIP3 H242513 6.793 2.686 10.091 -0.4294 -0.5762 0.4386 + 6652TIP3 OH242514 1.836 4.092 7.366 -0.2381 0.2596 -0.1512 + 6652TIP3 H142515 1.751 4.135 7.376 -1.1184 -1.5193 0.4454 + 6652TIP3 H242516 1.859 4.063 7.454 0.8199 0.4142 -0.3657 + 6653TIP3 OH242517 3.865 6.195 7.991 0.8185 0.1640 -0.2342 + 6653TIP3 H142518 3.777 6.177 8.021 1.4688 -2.1834 0.4513 + 6653TIP3 H242519 3.879 6.287 8.012 -1.2424 0.4356 0.1483 + 6654TIP3 OH242520 2.729 4.582 9.948 0.3951 -0.2621 -0.0907 + 6654TIP3 H142521 2.691 4.649 9.890 3.0043 0.3980 -1.1773 + 6654TIP3 H242522 2.703 4.499 9.910 -0.8582 0.1336 -0.1387 + 6655TIP3 OH242523 5.946 2.945 1.490 0.2552 -0.0643 -0.0639 + 6655TIP3 H142524 6.027 2.898 1.509 -0.4430 -0.6242 1.7401 + 6655TIP3 H242525 5.932 3.000 1.566 -1.1403 -0.0942 -0.2784 + 6656TIP3 OH242526 1.377 2.315 9.467 0.0477 -0.3309 0.2503 + 6656TIP3 H142527 1.386 2.327 9.562 1.0851 1.5219 -0.0361 + 6656TIP3 H242528 1.450 2.258 9.443 -0.0181 -0.5259 0.5075 + 6657TIP3 OH242529 7.430 4.892 10.064 0.3676 0.3859 -0.2843 + 6657TIP3 H142530 7.452 4.963 10.124 -1.7931 0.5159 0.4566 + 6657TIP3 H242531 7.335 4.901 10.052 0.5978 -0.1433 -3.0859 + 6658TIP3 OH242532 6.948 2.389 8.274 -0.6239 -0.2475 0.4443 + 6658TIP3 H142533 6.903 2.453 8.328 -1.3031 -1.0948 0.9038 + 6658TIP3 H242534 6.991 2.441 8.206 -0.0274 0.8013 1.5863 + 6659TIP3 OH242535 0.870 1.426 0.373 -0.2648 0.4225 1.0384 + 6659TIP3 H142536 0.843 1.517 0.391 0.6928 0.8836 0.2204 + 6659TIP3 H242537 0.926 1.432 0.296 -1.7063 -1.1221 -0.2049 + 6660TIP3 OH242538 5.589 2.651 8.713 0.6290 -0.4431 0.2675 + 6660TIP3 H142539 5.677 2.676 8.741 0.7451 0.7849 -1.0381 + 6660TIP3 H242540 5.596 2.643 8.618 -0.2822 -2.0657 0.3110 + 6661TIP3 OH242541 6.910 1.682 9.790 -0.5083 0.5613 0.3515 + 6661TIP3 H142542 6.943 1.604 9.744 1.1227 0.9431 0.8029 + 6661TIP3 H242543 6.933 1.755 9.733 -1.3770 0.7768 0.2723 + 6662TIP3 OH242544 3.820 0.621 9.802 0.1301 0.1911 -0.4557 + 6662TIP3 H142545 3.825 0.647 9.894 -0.2231 0.4496 -0.5084 + 6662TIP3 H242546 3.889 0.556 9.792 -0.9400 -1.1482 0.4186 + 6663TIP3 OH242547 1.720 0.261 8.553 -0.5840 -0.3308 0.4205 + 6663TIP3 H142548 1.681 0.343 8.524 0.1921 0.0164 0.3108 + 6663TIP3 H242549 1.710 0.202 8.478 -0.5041 -0.1030 0.2252 + 6664TIP3 OH242550 4.632 1.759 0.435 0.5880 0.4898 -0.4733 + 6664TIP3 H142551 4.672 1.834 0.389 -0.9533 0.8104 -1.3825 + 6664TIP3 H242552 4.575 1.799 0.500 -0.5856 0.1288 -1.2630 + 6665TIP3 OH242553 6.195 5.526 1.911 -0.0752 -0.0627 0.4387 + 6665TIP3 H142554 6.266 5.517 1.848 -0.8303 -0.5551 -0.3635 + 6665TIP3 H242555 6.189 5.440 1.952 -1.3473 -0.5795 -0.7620 + 6666TIP3 OH242556 4.945 4.537 8.598 -0.0458 0.5728 -0.2218 + 6666TIP3 H142557 5.026 4.491 8.574 0.9054 1.8435 0.4477 + 6666TIP3 H242558 4.961 4.569 8.687 -0.9691 1.5611 -0.3931 + 6667TIP3 OH242559 1.508 6.434 9.154 0.0645 -0.1113 0.6338 + 6667TIP3 H142560 1.455 6.481 9.219 0.5059 0.1485 0.8036 + 6667TIP3 H242561 1.518 6.346 9.192 -0.1293 -0.1238 0.6616 + 6668TIP3 OH242562 1.192 6.275 2.517 0.0388 -0.0538 -0.1236 + 6668TIP3 H142563 1.154 6.206 2.571 -1.5201 0.6536 -0.2498 + 6668TIP3 H242564 1.210 6.346 2.577 1.2003 -0.3668 -0.0723 + 6669TIP3 OH242565 3.576 7.361 2.419 -0.3588 0.0044 0.2277 + 6669TIP3 H142566 3.602 7.401 2.502 -0.0011 -1.2613 0.7476 + 6669TIP3 H242567 3.550 7.435 2.364 0.4110 0.9547 1.0996 + 6670TIP3 OH242568 4.316 4.851 9.262 0.0170 -0.7304 -0.1838 + 6670TIP3 H142569 4.357 4.925 9.219 -1.2587 -0.0689 -0.3235 + 6670TIP3 H242570 4.229 4.883 9.287 -0.9063 -2.4339 -1.0351 + 6671TIP3 OH242571 0.405 5.826 8.652 -0.1479 -0.0540 0.3751 + 6671TIP3 H142572 0.349 5.899 8.679 -2.3599 -1.2970 -0.5334 + 6671TIP3 H242573 0.409 5.769 8.729 1.0514 0.6982 0.8822 + 6672TIP3 OH242574 2.571 6.986 2.109 -0.3999 0.1085 -0.2762 + 6672TIP3 H142575 2.509 7.025 2.048 -1.1693 0.8049 0.9108 + 6672TIP3 H242576 2.516 6.945 2.176 0.4162 -0.9753 -0.2326 + 6673TIP3 OH242577 0.626 6.357 1.474 0.0026 0.2478 0.2326 + 6673TIP3 H142578 0.662 6.427 1.528 1.1695 -0.3760 0.2771 + 6673TIP3 H242579 0.635 6.388 1.384 -1.3215 0.9939 0.3270 + 6674TIP3 OH242580 2.397 6.375 6.694 -0.1646 -0.0097 -0.2847 + 6674TIP3 H142581 2.317 6.428 6.701 0.2548 0.8985 -1.8473 + 6674TIP3 H242582 2.378 6.296 6.745 -1.3880 0.9547 0.8425 + 6675TIP3 OH242583 5.141 5.441 2.689 0.0156 0.0959 -0.6231 + 6675TIP3 H142584 5.232 5.412 2.683 0.0001 -0.7559 2.1007 + 6675TIP3 H242585 5.139 5.500 2.765 -1.6762 0.2069 -0.7035 + 6676TIP3 OH242586 4.635 2.314 0.495 0.0809 0.4372 0.0612 + 6676TIP3 H142587 4.589 2.369 0.432 -0.1054 0.8062 0.5196 + 6676TIP3 H242588 4.706 2.274 0.445 -0.5966 0.0408 -0.6009 + 6677TIP3 OH242589 7.335 2.284 9.625 1.2099 0.0507 0.2564 + 6677TIP3 H142590 7.337 2.264 9.719 1.2222 -0.2158 0.2009 + 6677TIP3 H242591 7.293 2.207 9.586 1.2701 0.1309 0.0350 + 6678TIP3 OH242592 2.650 2.774 7.772 -0.0772 -0.1017 0.0852 + 6678TIP3 H142593 2.581 2.717 7.806 1.2276 -2.2569 -0.6649 + 6678TIP3 H242594 2.703 2.795 7.849 -2.0296 2.4042 0.8535 + 6679TIP3 OH242595 5.645 7.227 1.651 -0.3088 0.4992 -0.5872 + 6679TIP3 H142596 5.615 7.250 1.563 0.5927 2.9633 -0.3481 + 6679TIP3 H242597 5.573 7.253 1.709 -0.9616 -1.2534 -0.5619 + 6680TIP3 OH242598 0.647 1.216 0.675 -0.0695 -0.3999 0.4634 + 6680TIP3 H142599 0.741 1.222 0.661 0.1435 -3.6526 -0.2398 + 6680TIP3 H242600 0.634 1.234 0.768 0.9483 1.8551 0.2304 + 6681TIP3 OH242601 3.748 3.817 1.250 -0.1474 0.5488 0.2583 + 6681TIP3 H142602 3.652 3.812 1.251 -0.1798 1.0353 -0.1192 + 6681TIP3 H242603 3.775 3.766 1.326 -0.6256 -1.1572 -0.6488 + 6682TIP3 OH242604 2.357 4.096 1.436 0.2568 -0.1227 0.5817 + 6682TIP3 H142605 2.404 4.026 1.480 -1.2074 -2.1777 -0.9285 + 6682TIP3 H242606 2.277 4.055 1.404 -0.1240 1.9536 -1.4094 + 6683TIP3 OH242607 7.189 7.132 8.147 -0.1986 0.5696 -0.0758 + 6683TIP3 H142608 7.220 7.043 8.134 -1.6169 0.0656 -0.1432 + 6683TIP3 H242609 7.174 7.138 8.242 -1.5739 0.2084 -0.2505 + 6684TIP3 OH242610 6.901 3.692 8.977 -0.4447 0.4064 -0.6131 + 6684TIP3 H142611 6.923 3.613 8.927 -0.6913 1.2658 -2.1432 + 6684TIP3 H242612 6.982 3.743 8.978 -0.9293 1.2635 -1.8620 + 6685TIP3 OH242613 7.151 5.821 0.493 -0.0319 0.2980 0.2278 + 6685TIP3 H142614 7.146 5.779 0.579 0.3786 -0.6749 -0.2038 + 6685TIP3 H242615 7.091 5.770 0.438 0.4356 0.2924 -0.2943 + 6686TIP3 OH242616 2.333 7.143 2.545 -0.0779 0.2613 -0.0052 + 6686TIP3 H142617 2.411 7.186 2.581 0.6442 0.2465 -1.4787 + 6686TIP3 H242618 2.289 7.212 2.496 -0.5404 0.0523 0.1116 + 6687TIP3 OH242619 2.651 3.180 2.275 0.0959 0.4798 -0.0044 + 6687TIP3 H142620 2.593 3.116 2.233 -0.8066 1.9622 -1.1235 + 6687TIP3 H242621 2.701 3.129 2.339 -0.1705 -1.4464 -1.2419 + 6688TIP3 OH242622 2.261 4.927 7.845 -0.1868 -0.1199 0.0378 + 6688TIP3 H142623 2.241 4.836 7.870 0.2418 0.0113 0.9104 + 6688TIP3 H242624 2.330 4.919 7.780 0.6317 -0.3984 0.9196 + 6689TIP3 OH242625 1.984 7.452 1.995 -0.1684 0.4157 -0.5806 + 6689TIP3 H142626 1.927 7.383 1.962 -2.4930 0.4828 2.7361 + 6689TIP3 H242627 1.950 7.532 1.956 -0.6485 0.1609 -0.6918 + 6690TIP3 OH242628 5.375 5.425 9.191 -0.2164 -0.5172 -0.5425 + 6690TIP3 H142629 5.379 5.483 9.114 -0.3835 -0.8098 -0.7758 + 6690TIP3 H242630 5.286 5.435 9.224 0.1584 0.3992 0.2408 + 6691TIP3 OH242631 0.848 6.497 1.642 0.4032 -0.0731 0.0866 + 6691TIP3 H142632 0.814 6.431 1.703 -1.9959 1.6054 0.7209 + 6691TIP3 H242633 0.785 6.569 1.647 -0.6072 -0.2013 -5.1183 + 6692TIP3 OH242634 1.594 7.270 9.933 -0.2987 0.1041 -0.3632 + 6692TIP3 H142635 1.517 7.280 9.989 0.5820 0.0846 0.8896 + 6692TIP3 H242636 1.639 7.354 9.940 1.0727 -0.7034 0.9145 + 6693TIP3 OH242637 1.409 0.760 0.127 0.2994 -0.6099 0.0771 + 6693TIP3 H142638 1.334 0.747 0.185 0.5082 -0.9883 0.2686 + 6693TIP3 H242639 1.427 0.673 0.091 1.1863 -0.7003 0.7004 + 6694TIP3 OH242640 0.388 6.869 6.845 0.2164 -0.3155 -0.1309 + 6694TIP3 H142641 0.417 6.928 6.914 0.2799 2.0033 -1.9991 + 6694TIP3 H242642 0.467 6.820 6.821 0.4328 -0.4020 0.7227 + 6695TIP3 OH242643 7.399 5.455 9.097 0.3590 0.0332 -0.3475 + 6695TIP3 H142644 7.333 5.472 9.164 1.6968 0.4182 0.9112 + 6695TIP3 H242645 7.397 5.532 9.041 1.2606 1.0850 1.0045 + 6696TIP3 OH242646 2.851 4.548 8.613 0.3098 0.0459 -0.1239 + 6696TIP3 H142647 2.927 4.564 8.669 0.3134 0.4608 -0.2442 + 6696TIP3 H242648 2.852 4.453 8.598 1.0431 0.0982 -0.4612 + 6697TIP3 OH242649 5.899 5.804 10.068 -0.5185 -0.3606 -0.0596 + 6697TIP3 H142650 5.909 5.831 10.159 -0.5768 -0.2042 -0.0986 + 6697TIP3 H242651 5.989 5.790 10.037 -0.5353 -1.1983 0.2517 + 6698TIP3 OH242652 5.758 4.831 3.415 0.0630 -0.0479 0.4946 + 6698TIP3 H142653 5.773 4.737 3.411 0.1441 -0.0247 0.1939 + 6698TIP3 H242654 5.832 4.865 3.466 -0.0102 -0.1551 0.6748 + 6699TIP3 OH242655 6.062 1.142 7.333 -0.2639 0.3688 -0.1276 + 6699TIP3 H142656 6.056 1.195 7.254 -0.7530 1.3822 0.5633 + 6699TIP3 H242657 5.971 1.135 7.364 -0.4968 -2.4732 -1.1870 + 6700TIP3 OH242658 3.895 3.398 2.561 -0.2055 -0.0915 -0.3010 + 6700TIP3 H142659 3.906 3.310 2.524 2.0721 -0.3981 0.9427 + 6700TIP3 H242660 3.878 3.382 2.654 -0.9298 0.7771 -0.2764 + 6701TIP3 OH242661 2.972 3.096 7.805 -0.6872 -0.1715 0.0634 + 6701TIP3 H142662 2.908 3.068 7.740 -0.3813 1.5883 -1.0421 + 6701TIP3 H242663 2.928 3.166 7.853 -0.3423 -0.4054 0.7352 + 6702TIP3 OH242664 7.541 2.442 1.682 -0.1948 0.4493 -0.0340 + 6702TIP3 H142665 7.452 2.408 1.688 -0.8751 2.3373 1.3416 + 6702TIP3 H242666 7.530 2.532 1.651 1.1695 0.9907 0.9793 + 6703TIP3 OH242667 1.963 4.717 9.588 -0.1214 -0.0601 0.5140 + 6703TIP3 H142668 1.886 4.774 9.589 -0.0612 0.0486 -0.4628 + 6703TIP3 H242669 2.037 4.777 9.582 -0.0012 -0.1957 0.6540 + 6704TIP3 OH242670 3.070 4.951 2.878 -0.0835 0.1186 0.0060 + 6704TIP3 H142671 3.157 4.947 2.917 0.3806 0.0131 -1.0167 + 6704TIP3 H242672 3.056 5.043 2.860 0.3445 0.0033 -0.9693 + 6705TIP3 OH242673 0.370 5.132 0.154 0.2595 0.0859 0.4170 + 6705TIP3 H142674 0.327 5.124 0.239 -3.5227 -1.0156 -1.3730 + 6705TIP3 H242675 0.347 5.051 0.108 0.7079 1.3530 -2.2212 + 6706TIP3 OH242676 5.675 2.527 0.732 0.4595 0.0790 -0.4089 + 6706TIP3 H142677 5.760 2.490 0.754 0.3160 -0.1104 -0.1680 + 6706TIP3 H242678 5.612 2.458 0.754 0.0132 1.0710 1.8026 + 6707TIP3 OH242679 7.086 4.442 3.517 0.4838 -0.1249 0.2686 + 6707TIP3 H142680 7.032 4.505 3.564 1.5517 0.2526 1.0219 + 6707TIP3 H242681 7.127 4.493 3.446 -0.8379 -0.6117 -0.8947 + 6708TIP3 OH242682 1.532 7.506 8.013 -0.1285 0.0077 -0.3332 + 6708TIP3 H142683 1.537 7.423 8.061 -0.9644 0.2096 0.1142 + 6708TIP3 H242684 1.571 7.570 8.071 -1.2241 0.2698 0.1414 + 6709TIP3 OH242685 3.236 2.926 7.531 -0.3444 0.9306 0.2176 + 6709TIP3 H142686 3.151 2.890 7.556 -1.2318 1.5058 -1.7249 + 6709TIP3 H242687 3.265 2.975 7.608 -0.9759 -0.6234 1.4986 + 6710TIP3 OH242688 1.271 4.002 8.391 0.0596 -0.1835 0.1814 + 6710TIP3 H142689 1.283 4.018 8.485 -0.2919 1.5196 -0.0352 + 6710TIP3 H242690 1.355 3.966 8.362 -0.1983 -1.8109 1.3457 + 6711TIP3 OH242691 0.945 2.585 0.157 -0.5945 0.1051 0.1102 + 6711TIP3 H142692 0.914 2.510 0.105 -0.9038 0.5921 -0.4163 + 6711TIP3 H242693 1.041 2.583 0.147 -0.6345 0.0428 -0.2569 + 6712TIP3 OH242694 5.681 4.958 0.958 -0.2148 0.1285 0.6976 + 6712TIP3 H142695 5.668 4.912 1.041 2.3017 -1.0728 0.5390 + 6712TIP3 H242696 5.707 4.889 0.897 -1.1430 1.1226 -0.8757 + 6713TIP3 OH242697 6.161 5.905 8.845 -0.1878 0.2594 0.7820 + 6713TIP3 H142698 6.227 5.861 8.791 0.5817 1.3248 0.8311 + 6713TIP3 H242699 6.081 5.901 8.792 0.4286 0.8148 -0.2257 + 6714TIP3 OH242700 0.070 2.866 1.323 0.0111 0.4188 -0.3038 + 6714TIP3 H142701 0.146 2.817 1.292 -0.9090 -0.5917 -1.0347 + 6714TIP3 H242702 0.069 2.946 1.269 -0.4227 -0.3771 -1.5017 + 6715TIP3 OH242703 2.024 7.120 8.330 0.0635 -0.0446 -0.7685 + 6715TIP3 H142704 2.075 7.180 8.276 -0.7340 0.9687 -0.4124 + 6715TIP3 H242705 2.087 7.053 8.357 1.4152 1.5715 0.2762 + 6716TIP3 OH242706 0.910 7.368 2.372 0.5280 -0.8193 -0.0240 + 6716TIP3 H142707 0.981 7.418 2.333 1.7088 -1.7339 0.8724 + 6716TIP3 H242708 0.953 7.292 2.411 -0.7219 -0.6382 1.8643 + 6717TIP3 OH242709 3.716 1.683 8.133 -0.0565 -0.3325 -0.4632 + 6717TIP3 H142710 3.780 1.754 8.135 1.2861 -1.5005 -0.1140 + 6717TIP3 H242711 3.690 1.676 8.042 0.5582 -0.0380 -0.6668 + 6718TIP3 OH242712 1.813 5.439 1.729 -0.4143 0.2080 0.0408 + 6718TIP3 H142713 1.864 5.363 1.756 -2.5510 -1.5021 -0.4959 + 6718TIP3 H242714 1.730 5.430 1.775 -1.0337 1.7756 -0.6924 + 6719TIP3 OH242715 5.590 3.789 1.829 -0.2827 -0.0211 -0.6841 + 6719TIP3 H142716 5.575 3.868 1.882 -1.1666 -0.8219 0.2924 + 6719TIP3 H242717 5.558 3.717 1.883 -1.8389 -0.8182 -2.5618 + 6720TIP3 OH242718 4.454 1.077 0.616 0.2714 0.0909 -0.3448 + 6720TIP3 H142719 4.543 1.101 0.589 1.0588 -1.1250 1.0639 + 6720TIP3 H242720 4.445 1.113 0.704 0.6178 -2.5676 0.8579 + 6721TIP3 OH242721 1.995 2.296 2.474 0.2248 -0.2322 0.3538 + 6721TIP3 H142722 2.011 2.343 2.556 0.6373 -0.4915 0.4202 + 6721TIP3 H242723 1.903 2.315 2.455 0.8883 2.3285 -0.7196 + 6722TIP3 OH242724 6.276 5.037 1.236 0.3568 -0.0287 0.3799 + 6722TIP3 H142725 6.318 5.099 1.176 2.3962 -0.0734 1.6953 + 6722TIP3 H242726 6.184 5.065 1.237 0.8822 1.9235 -0.3447 + 6723TIP3 OH242727 7.193 2.453 2.270 0.0667 0.6959 0.6651 + 6723TIP3 H142728 7.202 2.482 2.361 -0.5218 2.2536 0.2536 + 6723TIP3 H242729 7.236 2.367 2.268 -0.3180 0.4149 2.5101 + 6724TIP3 OH242730 3.813 1.630 8.437 0.1666 -0.2869 -0.0987 + 6724TIP3 H142731 3.869 1.551 8.434 0.8236 0.1639 0.0227 + 6724TIP3 H242732 3.822 1.669 8.350 1.4863 0.7482 0.4624 + 6725TIP3 OH242733 1.667 4.407 7.384 0.4563 0.0737 0.5321 + 6725TIP3 H142734 1.684 4.465 7.310 0.9813 -0.8029 -0.0631 + 6725TIP3 H242735 1.574 4.384 7.376 0.1812 0.9858 0.9107 + 6726TIP3 OH242736 5.657 4.124 7.949 -0.7953 0.3959 -0.0075 + 6726TIP3 H142737 5.664 4.088 8.038 0.3045 -0.0899 -0.2684 + 6726TIP3 H242738 5.747 4.123 7.916 -1.0520 1.4860 -0.7795 + 6727TIP3 OH242739 6.298 3.756 8.528 0.7217 -0.2988 -0.1064 + 6727TIP3 H142740 6.334 3.708 8.454 0.2402 -0.7502 -0.0549 + 6727TIP3 H242741 6.205 3.738 8.525 0.6203 0.1428 0.2803 + 6728TIP3 OH242742 5.107 5.980 1.160 -0.4741 -0.2895 -0.5575 + 6728TIP3 H142743 5.152 6.063 1.170 1.7572 -1.5943 1.1693 + 6728TIP3 H242744 5.161 5.931 1.097 -1.4616 -0.6595 -1.1473 + 6729TIP3 OH242745 2.485 0.986 1.069 0.2911 0.6271 -0.0918 + 6729TIP3 H142746 2.511 0.960 1.157 -0.0959 2.3554 0.5851 + 6729TIP3 H242747 2.507 1.079 1.064 0.4752 0.5296 -1.9009 + 6730TIP3 OH242748 3.450 5.265 9.897 0.3337 -0.5220 -0.2779 + 6730TIP3 H142749 3.441 5.322 9.973 2.9817 -0.9986 0.4968 + 6730TIP3 H242750 3.527 5.298 9.850 -1.5806 0.1617 -3.2136 + 6731TIP3 OH242751 5.145 2.342 2.036 0.4074 0.1375 -0.3852 + 6731TIP3 H142752 5.083 2.369 2.103 1.0201 0.3967 0.0899 + 6731TIP3 H242753 5.102 2.362 1.953 0.7786 2.5305 -0.0693 + 6732TIP3 OH242754 4.611 5.851 2.180 -0.4390 0.0625 -0.2826 + 6732TIP3 H142755 4.564 5.774 2.146 -0.3290 -1.0745 1.9366 + 6732TIP3 H242756 4.680 5.866 2.116 0.3982 -2.6067 -0.1575 + 6733TIP3 OH242757 0.600 1.649 0.586 -0.4810 0.0978 0.0404 + 6733TIP3 H142758 0.688 1.642 0.551 -0.4353 -1.1293 0.3828 + 6733TIP3 H242759 0.577 1.561 0.613 -2.1447 0.2256 -0.8353 + 6734TIP3 OH242760 2.846 7.396 0.813 -0.0732 -0.0190 0.2088 + 6734TIP3 H142761 2.862 7.301 0.807 -1.8616 -0.2687 -2.5784 + 6734TIP3 H242762 2.750 7.403 0.814 0.0024 1.7444 2.7608 + 6735TIP3 OH242763 3.559 2.308 9.048 -0.1394 0.6009 -0.2027 + 6735TIP3 H142764 3.567 2.394 9.006 -1.1357 0.4713 -0.6809 + 6735TIP3 H242765 3.484 2.267 9.005 1.0177 -0.9954 -0.8212 + 6736TIP3 OH242766 1.463 4.370 0.646 0.0288 0.3432 0.4351 + 6736TIP3 H142767 1.414 4.304 0.694 0.3253 0.4699 0.9232 + 6736TIP3 H242768 1.417 4.452 0.664 -0.9631 0.1554 -1.0120 + 6737TIP3 OH242769 0.618 2.980 8.884 0.1082 0.2671 0.4577 + 6737TIP3 H142770 0.540 2.967 8.830 1.4150 -0.1677 -1.4348 + 6737TIP3 H242771 0.586 3.021 8.964 -1.8949 1.2612 -0.7924 + 6738TIP3 OH242772 3.825 1.581 0.551 0.2796 -0.1879 -0.3168 + 6738TIP3 H142773 3.731 1.603 0.551 0.5624 1.6111 2.4949 + 6738TIP3 H242774 3.839 1.536 0.635 1.4213 -3.6715 -2.1813 + 6739TIP3 OH242775 5.472 2.891 8.472 1.1401 -0.3561 -0.1948 + 6739TIP3 H142776 5.378 2.896 8.453 0.9670 -2.8168 -0.3049 + 6739TIP3 H242777 5.515 2.921 8.392 0.4403 0.1471 -0.3844 + 6740TIP3 OH242778 0.629 1.252 6.988 -0.3975 0.1859 0.1946 + 6740TIP3 H142779 0.586 1.170 7.012 -0.6080 0.7519 1.9251 + 6740TIP3 H242780 0.709 1.225 6.943 -0.0765 -1.0090 1.4048 + 6741TIP3 OH242781 5.334 6.827 7.572 0.0010 -0.0501 -0.0859 + 6741TIP3 H142782 5.379 6.901 7.612 1.5882 -0.8646 -0.2995 + 6741TIP3 H242783 5.242 6.839 7.597 0.2176 1.9480 -0.0834 + 6742TIP3 OH242784 5.134 1.052 0.811 0.2322 -0.5338 -0.0417 + 6742TIP3 H142785 5.189 1.096 0.876 0.4429 -0.3827 -0.3233 + 6742TIP3 H242786 5.045 1.078 0.834 0.4626 1.9164 -1.5528 + 6743TIP3 OH242787 0.860 0.124 1.485 -0.1414 -0.3174 0.2145 + 6743TIP3 H142788 0.853 0.178 1.564 0.0786 -0.2916 0.2171 + 6743TIP3 H242789 0.822 0.178 1.416 0.5968 0.0750 0.1080 + 6744TIP3 OH242790 0.169 0.002 7.699 0.3072 -0.1584 0.7753 + 6744TIP3 H142791 0.077 0.009 7.725 0.4495 -2.1468 2.0436 + 6744TIP3 H242792 0.201 0.092 7.700 -1.3703 0.4749 1.2924 + 6745TIP3 OH242793 7.156 5.487 0.150 0.2190 -0.3328 0.0420 + 6745TIP3 H142794 7.205 5.461 0.228 1.4058 -1.1264 -0.9328 + 6745TIP3 H242795 7.122 5.574 0.171 -0.5479 -1.0273 1.8988 + 6746TIP3 OH242796 2.183 7.510 2.865 0.6647 0.0098 -0.3149 + 6746TIP3 H142797 2.162 7.540 2.953 3.7826 1.5468 0.0366 + 6746TIP3 H242798 2.106 7.533 2.813 0.3888 3.0274 1.2210 + 6747TIP3 OH242799 6.399 4.355 7.283 -0.2465 0.4810 0.2521 + 6747TIP3 H142800 6.395 4.396 7.370 -0.6128 0.6141 0.1724 + 6747TIP3 H242801 6.488 4.320 7.278 -0.7127 -1.0256 1.3802 + 6748TIP3 OH242802 1.018 5.590 2.529 0.2602 0.0273 -0.1982 + 6748TIP3 H142803 1.068 5.600 2.610 2.3568 2.9981 -1.6575 + 6748TIP3 H242804 0.980 5.677 2.513 -1.5890 -0.9460 -1.5419 + 6749TIP3 OH242805 6.383 7.221 0.165 -0.4837 -0.4850 -0.0012 + 6749TIP3 H142806 6.318 7.210 0.096 -0.3372 -0.3224 -0.1679 + 6749TIP3 H242807 6.357 7.160 0.233 -2.3470 1.3796 1.0816 + 6750TIP3 OH242808 4.804 6.835 7.644 0.3391 0.4533 -0.4504 + 6750TIP3 H142809 4.881 6.860 7.593 0.5526 1.8129 0.4755 + 6750TIP3 H242810 4.807 6.739 7.647 0.8926 0.3930 -2.0634 + 6751TIP3 OH242811 4.621 4.397 0.141 0.0649 -0.2111 -0.3915 + 6751TIP3 H142812 4.626 4.429 0.051 1.3522 -0.6999 -0.5124 + 6751TIP3 H242813 4.707 4.417 0.179 -0.1734 -0.7503 0.4675 + 6752TIP3 OH242814 6.425 1.706 1.412 -0.3716 0.0855 -0.1557 + 6752TIP3 H142815 6.445 1.799 1.423 0.0009 0.0418 -0.4561 + 6752TIP3 H242816 6.442 1.667 1.498 0.0302 0.1947 -0.1836 + 6753TIP3 OH242817 0.384 4.154 9.595 -0.1654 -0.0276 -0.0188 + 6753TIP3 H142818 0.302 4.158 9.547 0.3611 1.1063 -0.8874 + 6753TIP3 H242819 0.375 4.221 9.663 -0.6174 -1.1096 1.0142 + 6754TIP3 OH242820 5.392 5.721 8.454 -0.0953 -0.2764 0.1227 + 6754TIP3 H142821 5.317 5.661 8.454 -0.6259 0.3651 -0.0197 + 6754TIP3 H242822 5.451 5.685 8.388 -1.0853 0.1453 -1.0424 + 6755TIP3 OH242823 3.464 5.739 1.941 -0.1658 0.8405 -0.4779 + 6755TIP3 H142824 3.388 5.683 1.928 1.0890 -0.8280 -1.0150 + 6755TIP3 H242825 3.495 5.718 2.029 -0.0102 1.1265 -0.4618 + 6756TIP3 OH242826 0.993 0.939 8.423 -0.8185 -0.3398 -0.2482 + 6756TIP3 H142827 1.060 0.870 8.416 -1.7539 -1.2960 -0.0567 + 6756TIP3 H242828 0.980 0.951 8.517 0.6799 1.4798 -0.2166 + 6757TIP3 OH242829 6.110 4.776 6.790 -0.4304 0.3808 -0.7210 + 6757TIP3 H142830 6.135 4.690 6.755 2.1112 0.1922 1.2785 + 6757TIP3 H242831 6.155 4.839 6.734 0.6844 0.2307 -0.0124 + 6758TIP3 OH242832 2.557 7.513 8.097 -0.1872 0.5498 -0.3539 + 6758TIP3 H142833 2.565 7.466 8.180 0.4269 0.4043 -0.4835 + 6758TIP3 H242834 2.536 7.445 8.033 1.2456 0.3212 -0.6373 + 6759TIP3 OH242835 3.014 3.562 7.227 0.7197 -0.0356 0.2259 + 6759TIP3 H142836 2.947 3.619 7.265 -0.2815 -0.7479 -0.4202 + 6759TIP3 H242837 3.080 3.554 7.296 1.0244 2.0641 0.2503 + 6760TIP3 OH242838 3.852 5.005 1.871 0.2486 0.1786 -0.2162 + 6760TIP3 H142839 3.813 5.047 1.795 -1.7220 -0.5959 0.3028 + 6760TIP3 H242840 3.837 5.067 1.943 0.6052 0.1798 -0.1415 + 6761TIP3 OH242841 4.413 2.354 1.624 -0.1489 0.3157 -1.3146 + 6761TIP3 H142842 4.434 2.355 1.717 1.1932 -2.5975 -1.4508 + 6761TIP3 H242843 4.426 2.444 1.594 -1.6789 1.5600 1.4571 + 6762TIP3 OH242844 5.165 2.528 8.688 -0.1588 -0.2911 0.4109 + 6762TIP3 H142845 5.115 2.594 8.639 0.8004 1.4746 1.6747 + 6762TIP3 H242846 5.099 2.472 8.728 -0.9864 -0.8912 -1.6650 + 6763TIP3 OH242847 5.605 1.231 8.514 -0.2782 0.1186 -0.1979 + 6763TIP3 H142848 5.522 1.204 8.552 0.0506 0.3895 0.7541 + 6763TIP3 H242849 5.641 1.294 8.577 0.6362 0.0143 -0.5945 + 6764TIP3 OH242850 3.278 4.065 7.475 0.0034 0.1165 0.4217 + 6764TIP3 H142851 3.300 3.974 7.454 -3.4196 -1.3550 2.3469 + 6764TIP3 H242852 3.359 4.102 7.509 1.4344 -2.3075 -0.0981 + 6765TIP3 OH242853 6.008 4.555 9.389 0.2227 1.1121 0.0470 + 6765TIP3 H142854 5.940 4.498 9.423 2.4623 -0.5785 2.0272 + 6765TIP3 H242855 5.967 4.600 9.315 -2.4788 -1.0093 0.1060 + 6766TIP3 OH242856 7.080 0.763 2.608 0.4494 0.0134 0.6284 + 6766TIP3 H142857 7.002 0.813 2.630 -1.3605 -2.3010 -0.0483 + 6766TIP3 H242858 7.080 0.759 2.513 0.5031 -1.2574 0.6646 + 6767TIP3 OH242859 4.982 4.656 7.191 -0.5584 0.6582 0.1540 + 6767TIP3 H142860 5.069 4.689 7.171 -0.0165 -0.2967 0.8481 + 6767TIP3 H242861 4.969 4.678 7.283 0.6384 -2.6548 1.2561 + 6768TIP3 OH242862 1.136 0.350 2.242 0.4733 0.0605 -0.1924 + 6768TIP3 H142863 1.177 0.407 2.308 -0.1106 1.2200 -0.8092 + 6768TIP3 H242864 1.099 0.278 2.293 0.5419 0.6308 0.6976 + 6769TIP3 OH242865 3.219 7.446 2.582 -0.2260 -0.3694 0.3139 + 6769TIP3 H142866 3.158 7.375 2.603 0.3172 -0.5596 1.3192 + 6769TIP3 H242867 3.290 7.437 2.646 0.0871 0.7941 0.1664 + 6770TIP3 OH242868 2.141 4.188 6.821 -0.2321 1.0380 -0.0543 + 6770TIP3 H142869 2.081 4.116 6.838 -1.4141 1.5903 -1.6643 + 6770TIP3 H242870 2.188 4.200 6.903 0.4632 -1.9445 0.0813 + 6771TIP3 OH242871 7.190 6.254 1.607 -0.1063 0.2888 -0.3820 + 6771TIP3 H142872 7.138 6.256 1.687 -0.1578 0.2397 -0.4141 + 6771TIP3 H242873 7.245 6.333 1.612 -0.5877 0.6466 -0.6125 + 6772TIP3 OH242874 0.835 7.529 7.291 -0.1147 -0.5462 -0.1187 + 6772TIP3 H142875 0.902 7.598 7.285 -0.1368 -0.5869 -1.0037 + 6772TIP3 H242876 0.843 7.482 7.208 -0.6149 -1.1363 0.1691 + 6773TIP3 OH242877 4.595 3.541 2.003 0.1767 0.1198 1.0613 + 6773TIP3 H142878 4.597 3.526 1.909 0.6638 -1.7859 1.3349 + 6773TIP3 H242879 4.502 3.547 2.025 -0.0339 -1.4949 0.7212 + 6774TIP3 OH242880 6.935 1.092 7.705 -0.0528 -0.9128 0.2022 + 6774TIP3 H142881 6.896 1.006 7.691 0.4669 -1.5799 2.4841 + 6774TIP3 H242882 6.864 1.144 7.743 0.5867 -1.5052 2.3590 + 6775TIP3 OH242883 1.805 0.127 9.259 0.3181 0.1881 0.2908 + 6775TIP3 H142884 1.715 0.108 9.232 -0.4788 3.3119 0.3949 + 6775TIP3 H242885 1.797 0.171 9.343 2.0011 0.2236 0.4794 + 6776TIP3 OH242886 0.888 6.776 2.305 -0.0241 0.4264 0.1831 + 6776TIP3 H142887 0.922 6.758 2.218 -0.2170 1.0570 -0.0261 + 6776TIP3 H242888 0.852 6.864 2.300 -1.7185 -0.2063 0.3838 + 6777TIP3 OH242889 5.395 5.464 8.136 0.1959 0.1649 0.2174 + 6777TIP3 H142890 5.455 5.392 8.152 0.8776 0.6694 -0.0275 + 6777TIP3 H242891 5.334 5.431 8.069 1.7892 0.4959 -1.4821 + 6778TIP3 OH242892 5.273 4.989 2.022 -0.2249 0.1321 -0.2082 + 6778TIP3 H142893 5.196 5.041 2.047 -1.7249 -1.1929 -1.7275 + 6778TIP3 H242894 5.307 5.034 1.945 0.9368 1.0543 0.8134 + 6779TIP3 OH242895 6.225 0.310 2.573 1.0262 0.1589 0.3789 + 6779TIP3 H142896 6.219 0.291 2.667 2.3016 -1.1262 0.2282 + 6779TIP3 H242897 6.187 0.232 2.531 1.9450 0.0124 -0.1947 + 6780TIP3 OH242898 6.770 4.598 7.667 0.0108 -0.1403 -0.5031 + 6780TIP3 H142899 6.761 4.515 7.714 -0.0122 1.0919 1.8008 + 6780TIP3 H242900 6.741 4.665 7.729 -0.7925 1.5739 -2.5675 + 6781TIP3 OH242901 0.240 1.323 2.238 -0.0861 0.0855 -0.2367 + 6781TIP3 H142902 0.287 1.352 2.316 0.1735 1.6259 -0.9349 + 6781TIP3 H242903 0.148 1.320 2.266 0.2620 -2.0591 0.8692 + 6782TIP3 OH242904 0.655 6.689 2.125 -0.1553 0.7167 -0.1894 + 6782TIP3 H142905 0.645 6.753 2.196 -0.0787 3.0585 -2.1659 + 6782TIP3 H242906 0.596 6.618 2.149 -2.2805 2.6836 0.8733 + 6783TIP3 OH242907 1.327 4.611 0.722 -0.1206 0.0579 -0.1918 + 6783TIP3 H142908 1.305 4.684 0.664 -1.6560 -0.0435 0.2193 + 6783TIP3 H242909 1.251 4.603 0.780 0.3932 -1.3150 0.3286 + 6784TIP3 OH242910 2.690 1.711 9.860 -0.1912 0.3070 -0.0960 + 6784TIP3 H142911 2.782 1.740 9.852 -0.4596 1.1823 -0.1735 + 6784TIP3 H242912 2.656 1.761 9.934 -0.0378 -1.6058 1.3438 + 6785TIP3 OH242913 3.634 2.905 8.275 0.0394 -0.5099 0.0121 + 6785TIP3 H142914 3.643 2.825 8.326 -0.0637 0.2663 1.2772 + 6785TIP3 H242915 3.544 2.903 8.243 -0.1923 -0.5563 0.6501 + 6786TIP3 OH242916 1.663 5.779 0.638 0.5699 0.8365 0.0331 + 6786TIP3 H142917 1.666 5.843 0.709 0.9160 1.0403 -0.1650 + 6786TIP3 H242918 1.726 5.811 0.574 0.7137 0.3264 -0.0866 + 6787TIP3 OH242919 4.532 0.524 9.414 0.5555 -0.2609 -0.2218 + 6787TIP3 H142920 4.512 0.614 9.388 0.0569 -0.4199 -0.3972 + 6787TIP3 H242921 4.505 0.471 9.340 0.2410 -0.6132 0.1432 + 6788TIP3 OH242922 5.446 4.047 0.077 0.7939 -0.0092 0.2839 + 6788TIP3 H142923 5.527 4.096 0.093 0.3772 0.8653 -0.2429 + 6788TIP3 H242924 5.440 4.040 -0.018 0.6069 -0.6733 0.3441 + 6789TIP3 OH242925 4.386 1.329 8.342 0.2783 0.1136 0.3119 + 6789TIP3 H142926 4.452 1.310 8.408 0.0739 -2.8175 -0.2006 + 6789TIP3 H242927 4.345 1.410 8.371 1.4660 -0.0797 2.7275 + 6790TIP3 OH242928 7.259 3.203 7.331 -0.3932 -0.4359 -0.2684 + 6790TIP3 H142929 7.318 3.142 7.376 0.9043 -0.0083 -1.3359 + 6790TIP3 H242930 7.284 3.197 7.239 -2.3317 -0.5522 -0.8365 + 6791TIP3 OH242931 6.593 0.809 9.183 -0.1651 -0.6767 -0.0560 + 6791TIP3 H142932 6.545 0.887 9.155 1.2664 0.0306 -0.6019 + 6791TIP3 H242933 6.525 0.752 9.221 -1.3666 0.4440 -0.4446 + 6792TIP3 OH242934 2.742 0.521 2.215 0.0780 0.0249 -0.7018 + 6792TIP3 H142935 2.656 0.490 2.244 0.5154 0.0749 0.7551 + 6792TIP3 H242936 2.735 0.617 2.220 0.3143 0.0229 -0.2247 + 6793TIP3 OH242937 4.503 3.349 9.458 -0.0635 -0.5747 -0.0882 + 6793TIP3 H142938 4.417 3.309 9.470 -0.8550 0.2985 -2.3287 + 6793TIP3 H242939 4.550 3.329 9.539 -2.0080 -1.9395 0.7894 + 6794TIP3 OH242940 2.965 0.015 8.886 -0.0950 0.5437 -0.5700 + 6794TIP3 H142941 2.917 0.098 8.883 0.1071 0.7265 0.6293 + 6794TIP3 H242942 3.021 0.017 8.809 -0.1841 1.4702 -0.6242 + 6795TIP3 OH242943 6.510 2.753 2.690 -0.3099 -0.8019 0.5082 + 6795TIP3 H142944 6.463 2.793 2.763 -0.4376 -1.3257 0.7177 + 6795TIP3 H242945 6.544 2.671 2.726 0.1715 -0.7590 0.1580 + 6796TIP3 OH242946 1.494 4.998 0.014 -0.6396 -0.9184 -0.6498 + 6796TIP3 H142947 1.505 4.988 0.108 0.1838 -0.4102 -0.6792 + 6796TIP3 H242948 1.576 5.037 -0.016 -1.1848 -0.3524 -1.4642 + 6797TIP3 OH242949 3.401 2.677 9.154 0.5457 -0.1878 0.7820 + 6797TIP3 H142950 3.449 2.642 9.229 0.9047 0.8939 1.0659 + 6797TIP3 H242951 3.437 2.629 9.079 1.6342 0.1574 1.0608 + 6798TIP3 OH242952 3.706 5.084 8.642 -0.0894 0.1366 0.0598 + 6798TIP3 H142953 3.699 5.179 8.628 -1.7878 0.4146 2.1656 + 6798TIP3 H242954 3.780 5.073 8.701 0.2871 0.1112 -0.4137 + 6799TIP3 OH242955 3.328 2.642 7.840 -0.1635 0.2783 -0.0670 + 6799TIP3 H142956 3.266 2.570 7.825 1.4521 -1.1709 -0.0928 + 6799TIP3 H242957 3.274 2.721 7.836 -1.6315 -0.7090 -2.6977 + 6800TIP3 OH242958 2.458 3.331 9.530 -0.2068 0.0699 0.3549 + 6800TIP3 H142959 2.541 3.312 9.574 -2.0134 -2.7034 2.9582 + 6800TIP3 H242960 2.460 3.425 9.515 3.0558 0.2205 0.9822 + 6801TIP3 OH242961 1.905 3.757 8.253 0.3673 0.6840 -0.0663 + 6801TIP3 H142962 1.972 3.819 8.283 0.1257 0.8251 0.1833 + 6801TIP3 H242963 1.855 3.735 8.332 1.8749 -1.6240 0.3503 + 6802TIP3 OH242964 7.035 1.488 7.695 -0.2646 0.0185 -0.1368 + 6802TIP3 H142965 7.086 1.508 7.616 -0.6584 1.3196 -0.0861 + 6802TIP3 H242966 7.091 1.430 7.745 -0.2264 -1.2911 -1.6135 + 6803TIP3 OH242967 6.252 6.878 2.997 -0.7713 -0.0142 0.5152 + 6803TIP3 H142968 6.164 6.873 3.035 -1.4423 0.1197 -0.9479 + 6803TIP3 H242969 6.283 6.787 2.996 -0.9039 -0.0706 0.9660 + 6804TIP3 OH242970 7.089 0.285 1.199 0.6247 -0.1739 -0.4484 + 6804TIP3 H142971 7.144 0.299 1.122 -2.1920 -0.1039 -2.6507 + 6804TIP3 H242972 7.017 0.231 1.167 -1.5616 1.2259 1.7119 + 6805TIP3 OH242973 1.704 0.647 8.649 -0.3328 -0.0084 0.1288 + 6805TIP3 H142974 1.799 0.651 8.656 -0.4367 0.0068 2.2763 + 6805TIP3 H242975 1.679 0.732 8.613 0.3829 0.5293 0.8722 + 6806TIP3 OH242976 5.622 1.268 3.119 -0.2081 0.1732 0.2391 + 6806TIP3 H142977 5.538 1.301 3.151 0.8587 1.0057 2.4042 + 6806TIP3 H242978 5.630 1.181 3.159 -0.6619 -0.5706 -1.2015 + 6807TIP3 OH242979 6.455 4.938 3.219 -0.3172 -0.8373 0.3752 + 6807TIP3 H142980 6.515 5.011 3.205 -0.6993 -0.6580 -0.3483 + 6807TIP3 H242981 6.447 4.897 3.132 -1.6899 -0.5172 0.3292 + 6808TIP3 OH242982 2.607 6.134 2.309 0.2890 0.1952 0.2195 + 6808TIP3 H142983 2.514 6.145 2.326 0.2425 0.5198 -0.2220 + 6808TIP3 H242984 2.642 6.097 2.390 0.3535 3.0785 1.6355 + 6809TIP3 OH242985 0.805 4.395 8.707 0.0064 0.2593 -0.4322 + 6809TIP3 H142986 0.897 4.415 8.688 0.4575 -1.1687 0.1016 + 6809TIP3 H242987 0.763 4.480 8.716 0.9888 0.9519 -1.9958 + 6810TIP3 OH242988 7.080 4.424 9.241 -0.0806 -0.2237 -0.0885 + 6810TIP3 H142989 7.004 4.479 9.257 -0.2144 -0.6126 0.7107 + 6810TIP3 H242990 7.083 4.412 9.146 -0.9454 -0.1051 -0.1391 + 6811TIP3 OH242991 7.541 3.123 9.443 0.1878 -0.3585 0.0558 + 6811TIP3 H142992 7.500 3.037 9.437 -0.6123 -0.1701 2.0662 + 6811TIP3 H242993 7.473 3.185 9.415 0.1393 -0.2507 0.4125 + 6812TIP3 OH242994 2.854 2.910 8.526 -0.4418 0.4812 -0.1243 + 6812TIP3 H142995 2.760 2.926 8.530 -1.6960 -4.8533 -1.2178 + 6812TIP3 H242996 2.868 2.873 8.439 2.6330 0.5986 0.2078 + 6813TIP3 OH242997 3.392 6.678 7.384 0.2483 -0.0815 -0.0597 + 6813TIP3 H142998 3.359 6.741 7.320 0.6849 1.0930 0.8360 + 6813TIP3 H242999 3.481 6.658 7.355 0.4198 0.3928 0.1332 + 6814TIP3 OH243000 3.761 4.676 9.370 -0.7876 -0.8604 0.3156 + 6814TIP3 H143001 3.729 4.586 9.357 1.1359 -1.6813 0.8396 + 6814TIP3 H243002 3.774 4.709 9.281 -0.5287 -1.4964 0.1100 + 6815TIP3 OH243003 0.926 0.569 2.493 -0.4839 0.0567 -0.1457 + 6815TIP3 H143004 0.919 0.661 2.467 -0.3775 0.8164 2.2726 + 6815TIP3 H243005 1.017 0.560 2.522 0.3296 -1.5982 -2.8757 + 6816TIP3 OH243006 0.505 3.024 1.541 0.3778 -0.2222 0.0435 + 6816TIP3 H143007 0.552 3.053 1.620 -0.2150 0.2663 0.2265 + 6816TIP3 H243008 0.571 3.026 1.472 0.7494 -0.0349 0.3999 + 6817TIP3 OH243009 7.016 6.122 7.206 -0.5094 0.1352 0.6474 + 6817TIP3 H143010 6.953 6.187 7.176 0.3163 2.0686 2.7830 + 6817TIP3 H243011 7.033 6.146 7.297 0.4493 -2.6360 1.3101 + 6818TIP3 OH243012 2.671 2.552 9.951 0.3308 0.2338 -0.1826 + 6818TIP3 H143013 2.729 2.479 9.925 -0.6486 -0.6815 0.1213 + 6818TIP3 H243014 2.726 2.605 10.009 0.5393 -1.2919 1.1003 + 6819TIP3 OH243015 5.958 1.457 1.263 0.2142 0.3870 0.1861 + 6819TIP3 H143016 5.867 1.480 1.285 -0.5091 -1.0663 -1.0465 + 6819TIP3 H243017 5.949 1.395 1.189 2.0873 -1.5234 1.4520 + 6820TIP3 OH243018 1.935 7.248 2.698 -0.0135 -0.5290 0.4791 + 6820TIP3 H143019 1.875 7.323 2.705 -1.7940 -1.6734 -1.3715 + 6820TIP3 H243020 1.978 7.244 2.783 -0.7457 1.8499 1.0500 + 6821TIP3 OH243021 2.737 3.337 9.643 -0.0134 0.0419 -0.4597 + 6821TIP3 H143022 2.789 3.325 9.722 -4.1540 1.6046 2.9486 + 6821TIP3 H243023 2.766 3.421 9.607 0.8520 0.1450 0.4425 + 6822TIP3 OH243024 6.560 4.264 2.888 -0.3430 -0.1610 0.2517 + 6822TIP3 H143025 6.493 4.314 2.936 -1.1250 -0.5710 -0.3952 + 6822TIP3 H243026 6.548 4.290 2.797 -0.0267 -0.7085 0.0537 + 6823TIP3 OH243027 0.002 0.576 10.065 -0.3569 -0.1857 -0.2614 + 6823TIP3 H143028 0.065 0.579 10.136 -1.3761 1.2571 0.6326 + 6823TIP3 H243029 0.051 0.602 9.987 0.5502 -0.8794 0.0661 + 6824TIP3 OH243030 6.777 0.946 1.077 0.5619 0.1595 -0.3727 + 6824TIP3 H143031 6.802 0.941 0.985 -0.1618 0.9095 -0.6194 + 6824TIP3 H243032 6.710 0.878 1.088 2.2406 -1.5065 0.1711 + 6825TIP3 OH243033 1.832 6.091 7.641 -0.1861 -0.0877 0.4813 + 6825TIP3 H143034 1.814 5.997 7.635 0.6355 -0.1632 -1.2607 + 6825TIP3 H243035 1.773 6.131 7.578 -0.1144 0.5176 0.7916 + 6826TIP3 OH243036 2.803 6.234 0.041 0.4076 0.1218 -0.1591 + 6826TIP3 H143037 2.732 6.248 -0.022 -0.9060 0.2923 1.3097 + 6826TIP3 H243038 2.811 6.139 0.049 0.5831 0.1003 -0.5774 + 6827TIP3 OH243039 2.185 4.046 2.885 0.5560 -0.1899 -0.6604 + 6827TIP3 H143040 2.193 3.952 2.869 0.5878 -0.4400 0.7149 + 6827TIP3 H243041 2.275 4.076 2.896 0.6397 0.2436 -2.1873 + 6828TIP3 OH243042 2.807 4.461 7.150 -0.2104 -0.3645 -0.4646 + 6828TIP3 H143043 2.861 4.509 7.212 -2.5893 0.7800 0.8493 + 6828TIP3 H243044 2.859 4.458 7.070 1.3029 1.7028 0.3628 + 6829TIP3 OH243045 2.683 3.340 9.987 -0.0006 0.2017 0.3435 + 6829TIP3 H143046 2.724 3.258 10.013 0.5692 1.0485 2.2260 + 6829TIP3 H243047 2.600 3.342 10.035 -0.1316 0.6250 0.1065 + 6830TIP3 OH243048 5.615 3.596 2.574 0.1634 -0.3669 -0.3251 + 6830TIP3 H143049 5.569 3.579 2.491 -0.9670 0.8156 0.0289 + 6830TIP3 H243050 5.548 3.633 2.631 0.7271 -1.9073 1.4117 + 6831TIP3 OH243051 5.331 7.499 9.754 -0.7095 0.0184 0.3445 + 6831TIP3 H143052 5.250 7.549 9.753 -0.7022 0.0264 -0.1490 + 6831TIP3 H243053 5.317 7.431 9.820 -1.1019 0.0412 0.2861 + 6832TIP3 OH243054 4.088 6.908 1.108 0.0876 -0.1228 -0.1179 + 6832TIP3 H143055 4.114 6.962 1.034 -1.5106 2.1673 0.8636 + 6832TIP3 H243056 4.127 6.950 1.184 -1.5677 -0.0161 0.7297 + 6833TIP3 OH243057 6.874 4.308 2.584 0.2826 -0.6878 0.2548 + 6833TIP3 H143058 6.891 4.320 2.678 -0.2185 0.2747 0.2371 + 6833TIP3 H243059 6.880 4.214 2.570 2.8997 -0.6681 0.7604 + 6834TIP3 OH243060 1.406 7.328 7.713 0.2431 -0.2084 0.3435 + 6834TIP3 H143061 1.369 7.265 7.651 1.3442 -0.4333 -0.1224 + 6834TIP3 H243062 1.368 7.305 7.797 -2.3515 0.9600 -0.4090 + 6835TIP3 OH243063 5.012 4.903 1.720 -0.4924 0.3122 0.1710 + 6835TIP3 H143064 4.979 4.866 1.638 0.1503 1.2715 -0.5519 + 6835TIP3 H243065 5.028 4.995 1.699 2.9982 -0.1309 0.2997 + 6836TIP3 OH243066 4.000 6.800 2.687 -0.2844 0.3894 0.2729 + 6836TIP3 H143067 4.081 6.821 2.733 -0.3986 0.4550 0.4473 + 6836TIP3 H243068 4.022 6.725 2.632 -0.0695 0.4944 0.2172 + 6837TIP3 OH243069 5.326 2.785 8.734 0.2831 0.2126 0.0078 + 6837TIP3 H143070 5.262 2.714 8.723 -0.0149 0.7509 -2.1172 + 6837TIP3 H243071 5.411 2.742 8.724 0.1284 0.0397 -0.5957 + 6838TIP3 OH243072 3.559 1.597 2.180 -0.4417 -0.3442 0.2859 + 6838TIP3 H143073 3.519 1.675 2.142 -0.9971 0.2009 1.9402 + 6838TIP3 H243074 3.488 1.533 2.183 -0.1157 -0.7750 -0.5759 + 6839TIP3 OH243075 4.718 6.152 2.131 0.5296 -0.2041 -0.2093 + 6839TIP3 H143076 4.635 6.119 2.095 0.1444 1.5952 -1.0922 + 6839TIP3 H243077 4.785 6.115 2.074 0.4361 -2.0523 0.7837 + 6840TIP3 OH243078 6.743 2.792 7.876 0.3133 -0.3836 -0.2335 + 6840TIP3 H143079 6.837 2.790 7.896 0.6476 -0.3858 -1.7168 + 6840TIP3 H243080 6.712 2.704 7.899 0.6324 -0.3342 0.4069 + 6841TIP3 OH243081 1.657 6.512 7.799 0.4166 -0.3817 0.1507 + 6841TIP3 H143082 1.714 6.580 7.834 -0.3094 -0.1719 0.9596 + 6841TIP3 H243083 1.707 6.431 7.808 0.6221 -0.1878 0.7541 + 6842TIP3 OH243084 1.916 2.042 9.838 0.1076 -0.0479 0.3279 + 6842TIP3 H143085 1.880 2.094 9.766 -0.4933 0.4166 0.9484 + 6842TIP3 H243086 1.840 2.022 9.893 0.7275 0.6222 1.4623 + 6843TIP3 OH243087 3.684 6.944 1.407 -0.5330 -0.2419 -0.0867 + 6843TIP3 H143088 3.614 6.997 1.370 0.6283 1.3759 -0.0668 + 6843TIP3 H243089 3.713 6.888 1.335 0.5315 1.6352 -1.1809 + 6844TIP3 OH243090 2.285 6.540 1.581 -0.4717 0.3030 -0.0185 + 6844TIP3 H143091 2.267 6.492 1.500 -1.2391 -0.6456 0.6883 + 6844TIP3 H243092 2.207 6.595 1.594 0.5399 2.0415 -0.9956 + 6845TIP3 OH243093 1.579 5.116 3.071 -0.4038 0.0997 0.2098 + 6845TIP3 H143094 1.539 5.035 3.104 2.0535 -1.0976 0.4517 + 6845TIP3 H243095 1.542 5.128 2.984 -0.8989 -1.2027 0.2244 + 6846TIP3 OH243096 6.771 2.539 7.338 -0.1047 0.0826 -0.0239 + 6846TIP3 H143097 6.860 2.565 7.311 0.0505 0.5513 0.8744 + 6846TIP3 H243098 6.730 2.508 7.258 0.3951 1.2331 -0.7660 + 6847TIP3 OH243099 4.652 6.022 7.755 0.0483 -0.0335 -1.1751 + 6847TIP3 H143100 4.588 5.951 7.756 -0.4932 0.4342 -1.6863 + 6847TIP3 H243101 4.657 6.049 7.663 0.5801 0.2916 -1.0548 + 6848TIP3 OH243102 2.237 2.559 0.858 -0.5295 -0.0004 -0.6694 + 6848TIP3 H143103 2.164 2.616 0.884 -0.7381 -1.2944 1.9311 + 6848TIP3 H243104 2.262 2.515 0.939 1.7259 -1.2292 -1.9589 + 6849TIP3 OH243105 0.109 1.272 7.630 0.1353 0.5788 -0.5819 + 6849TIP3 H143106 0.048 1.338 7.600 0.2223 0.2178 -1.6158 + 6849TIP3 H243107 0.166 1.256 7.554 0.6675 -0.0400 -0.0679 + 6850TIP3 OH243108 1.987 2.808 7.098 0.1852 -0.0324 -0.2412 + 6850TIP3 H143109 2.004 2.899 7.074 -1.0262 0.7263 1.5344 + 6850TIP3 H243110 1.996 2.759 7.016 0.6699 1.7083 -1.2727 + 6851TIP3 OH243111 6.965 3.293 2.519 0.2492 -0.1331 -0.1480 + 6851TIP3 H143112 6.904 3.257 2.583 -1.1878 -0.5659 -1.7009 + 6851TIP3 H243113 7.028 3.343 2.572 -0.3707 -1.1534 1.6539 + 6852TIP3 OH243114 2.263 0.216 2.943 0.6002 -0.3809 0.4968 + 6852TIP3 H143115 2.252 0.126 2.912 1.5411 -0.5956 0.7557 + 6852TIP3 H243116 2.356 0.234 2.930 0.0530 1.3081 -1.5262 + 6853TIP3 OH243117 4.121 5.905 2.020 -0.0829 0.3374 1.0102 + 6853TIP3 H143118 4.174 5.934 2.094 0.4036 -0.4103 0.9641 + 6853TIP3 H243119 4.039 5.953 2.029 -0.1371 0.0424 2.1969 + 6854TIP3 OH243120 6.556 1.625 3.372 -0.9966 0.2287 0.2126 + 6854TIP3 H143121 6.551 1.529 3.368 -0.8829 0.2009 0.7611 + 6854TIP3 H243122 6.638 1.643 3.416 -1.9958 0.5412 2.0511 + 6855TIP3 OH243123 5.059 1.774 9.220 -0.2118 -0.4099 -0.3498 + 6855TIP3 H143124 5.020 1.748 9.303 1.7998 0.2019 0.8680 + 6855TIP3 H243125 5.081 1.691 9.177 -1.5162 -0.7350 -0.4386 + 6856TIP3 OH243126 4.334 6.612 2.223 -0.2618 0.1600 0.5235 + 6856TIP3 H143127 4.358 6.603 2.131 -1.3618 -2.3616 0.3993 + 6856TIP3 H243128 4.399 6.561 2.271 -0.5612 0.2042 0.9865 + 6857TIP3 OH243129 7.536 5.393 3.081 0.1972 -0.1129 -0.0517 + 6857TIP3 H143130 7.471 5.402 3.151 0.0995 -1.3888 0.0383 + 6857TIP3 H243131 7.594 5.324 3.111 0.8948 0.1917 -0.6790 + 6858TIP3 OH243132 5.281 6.559 7.744 0.0895 -0.1328 -0.3095 + 6858TIP3 H143133 5.319 6.634 7.697 -2.5675 1.2491 -0.4222 + 6858TIP3 H243134 5.285 6.487 7.681 0.4843 0.5526 -1.0905 + 6859TIP3 OH243135 7.529 1.558 8.651 0.3138 -0.2081 -0.0256 + 6859TIP3 H143136 7.543 1.569 8.557 -0.2029 -1.2787 -0.2368 + 6859TIP3 H243137 7.618 1.557 8.689 0.6033 -1.3258 -0.6923 + 6860TIP3 OH243138 2.010 5.603 1.840 -0.0307 -0.2153 0.0930 + 6860TIP3 H143139 1.947 5.555 1.787 -0.4144 -1.5849 1.7162 + 6860TIP3 H243140 2.025 5.548 1.917 2.2002 0.6606 0.3712 + 6861TIP3 OH243141 2.851 4.610 1.788 -0.0775 0.0198 -0.1762 + 6861TIP3 H143142 2.829 4.701 1.769 -0.5568 -0.0033 0.2497 + 6861TIP3 H243143 2.775 4.576 1.834 0.1810 -0.5416 -0.1546 + 6862TIP3 OH243144 6.966 1.354 0.549 0.1022 -0.1926 0.0220 + 6862TIP3 H143145 6.930 1.312 0.628 -0.4026 -3.0282 -1.5718 + 6862TIP3 H243146 7.054 1.317 0.541 1.3441 2.3638 0.7751 + 6863TIP3 OH243147 0.848 2.195 0.523 -0.2085 0.2105 -0.1658 + 6863TIP3 H143148 0.798 2.120 0.555 1.4605 -1.1567 -0.5570 + 6863TIP3 H243149 0.783 2.263 0.507 -1.5343 -0.2511 2.5956 + 6864TIP3 OH243150 6.826 5.809 7.772 0.1834 0.1083 -0.7016 + 6864TIP3 H143151 6.877 5.802 7.852 0.0525 0.1939 -0.6094 + 6864TIP3 H243152 6.774 5.889 7.783 -0.0822 -0.0573 -0.7266 + 6865TIP3 OH243153 2.588 2.608 2.322 0.1185 -0.1335 -0.6942 + 6865TIP3 H143154 2.558 2.668 2.254 -1.6417 2.8359 2.3584 + 6865TIP3 H243155 2.678 2.637 2.341 0.4138 -0.6047 -1.3555 + 6866TIP3 OH243156 7.311 3.200 7.056 0.7077 -0.2206 -0.4992 + 6866TIP3 H143157 7.322 3.275 6.999 1.5480 0.0452 -0.0048 + 6866TIP3 H243158 7.228 3.161 7.030 0.3205 0.8149 -0.8291 + 6867TIP3 OH243159 5.114 4.559 2.416 0.3051 -0.0901 0.4812 + 6867TIP3 H143160 5.118 4.610 2.498 -0.4636 0.0602 0.4299 + 6867TIP3 H243161 5.052 4.607 2.361 0.6978 -0.2798 -0.1385 + 6868TIP3 OH243162 4.973 3.553 9.261 -0.2626 -0.0811 0.6141 + 6868TIP3 H143163 5.016 3.506 9.190 1.3156 -0.1688 1.5858 + 6868TIP3 H243164 4.886 3.514 9.266 0.2198 -1.3127 -0.1207 + 6869TIP3 OH243165 2.456 6.333 9.697 0.4405 0.3387 -0.1547 + 6869TIP3 H143166 2.466 6.277 9.620 -1.9376 -1.3072 0.6226 + 6869TIP3 H243167 2.411 6.411 9.664 -0.1095 -0.1316 -0.5185 + 6870TIP3 OH243168 4.263 0.083 9.885 -0.3306 0.2893 -0.5719 + 6870TIP3 H143169 4.269 0.033 9.804 -1.1168 -1.1679 0.2334 + 6870TIP3 H243170 4.173 0.116 9.887 -1.1457 -1.8237 0.8630 + 6871TIP3 OH243171 7.120 6.122 9.945 0.1424 -0.0219 -0.0214 + 6871TIP3 H143172 7.176 6.199 9.939 -1.0230 0.8713 0.1958 + 6871TIP3 H243173 7.167 6.055 9.896 0.1614 1.4666 -2.1970 + 6872TIP3 OH243174 2.159 6.392 9.027 0.1625 0.1868 0.0094 + 6872TIP3 H143175 2.218 6.324 8.997 -0.1944 -0.4934 0.8045 + 6872TIP3 H243176 2.214 6.469 9.038 1.0708 -0.6301 1.4504 + 6873TIP3 OH243177 7.193 1.825 8.274 -0.3712 -0.1165 -0.3168 + 6873TIP3 H143178 7.268 1.884 8.268 -0.4285 0.2463 1.8570 + 6873TIP3 H243179 7.172 1.804 8.183 1.8938 0.3466 -1.0092 + 6874TIP3 OH243180 2.984 0.529 2.905 0.3178 -0.6667 -0.0118 + 6874TIP3 H143181 2.914 0.466 2.889 -0.9121 0.5418 0.4595 + 6874TIP3 H243182 2.951 0.612 2.870 2.0128 -0.3129 -0.8658 + 6875TIP3 OH243183 6.612 5.503 2.218 0.3369 0.4986 0.1160 + 6875TIP3 H143184 6.566 5.582 2.247 -0.8264 -0.4955 1.1191 + 6875TIP3 H243185 6.624 5.452 2.298 0.3074 -0.7114 -0.6296 + 6876TIP3 OH243186 7.045 2.823 7.836 0.3283 -0.2387 -0.3509 + 6876TIP3 H143187 7.021 2.763 7.766 -0.2198 -0.6970 0.2243 + 6876TIP3 H243188 7.133 2.852 7.813 0.7716 -1.5857 -0.4091 + 6877TIP3 OH243189 3.077 6.567 2.668 -0.2228 -0.2615 0.2362 + 6877TIP3 H143190 3.121 6.482 2.672 2.2877 0.9566 0.6639 + 6877TIP3 H243191 3.006 6.560 2.732 -1.5372 -2.6964 -1.2949 + 6878TIP3 OH243192 3.293 4.920 2.149 0.1532 0.1670 0.1080 + 6878TIP3 H143193 3.266 4.982 2.218 0.4206 -1.1406 1.4300 + 6878TIP3 H243194 3.385 4.940 2.134 0.6494 -0.8382 1.6014 + 6879TIP3 OH243195 1.814 3.349 3.060 -0.2336 0.7210 0.1460 + 6879TIP3 H143196 1.760 3.394 3.124 -2.5840 0.3489 -1.4614 + 6879TIP3 H243197 1.760 3.343 2.982 0.5928 -3.1746 -0.3612 + 6880TIP3 OH243198 2.175 7.152 2.276 0.7720 -0.5505 -0.8097 + 6880TIP3 H143199 2.270 7.156 2.264 0.9010 -0.4798 0.1650 + 6880TIP3 H243200 2.149 7.243 2.292 0.3507 -0.3816 -2.3177 + 6881TIP3 OH243201 6.430 3.023 8.694 -0.0408 -0.9249 0.3022 + 6881TIP3 H143202 6.514 2.976 8.697 -0.7776 -2.2541 1.3863 + 6881TIP3 H243203 6.415 3.049 8.785 -2.1656 -3.3089 0.7445 + 6882TIP3 OH243204 5.242 0.881 1.534 -0.3959 0.3982 -0.4030 + 6882TIP3 H143205 5.270 0.849 1.448 1.1994 0.7719 -0.0661 + 6882TIP3 H243206 5.193 0.807 1.572 1.1423 -0.7905 -0.6094 + 6883TIP3 OH243207 4.839 1.764 8.096 0.0736 0.1621 0.4969 + 6883TIP3 H143208 4.931 1.737 8.087 -0.4954 -1.4733 -0.9126 + 6883TIP3 H243209 4.822 1.817 8.018 0.1317 1.5721 1.3979 + 6884TIP3 OH243210 3.052 2.569 8.009 0.5970 0.0163 0.1798 + 6884TIP3 H143211 3.123 2.560 8.073 0.6022 -0.9814 0.0568 + 6884TIP3 H243212 3.017 2.480 8.000 -2.3227 0.7977 2.0968 + 6885TIP3 OH243213 0.952 6.660 0.980 0.1756 0.5204 0.1067 + 6885TIP3 H143214 0.976 6.570 1.003 0.8400 -0.3672 -3.4528 + 6885TIP3 H243215 0.885 6.684 1.043 -0.3998 -2.6760 0.8915 + 6886TIP3 OH243216 6.908 5.534 1.113 -0.6191 0.2383 0.0434 + 6886TIP3 H143217 6.841 5.540 1.181 -0.5721 1.1075 0.0254 + 6886TIP3 H243218 6.989 5.564 1.155 -0.4322 0.0624 -0.1850 + 6887TIP3 OH243219 2.141 5.712 1.627 0.0623 0.8859 -0.3626 + 6887TIP3 H143220 2.133 5.806 1.641 2.4123 1.0126 0.7579 + 6887TIP3 H243221 2.106 5.672 1.707 1.3035 0.9714 0.2519 + 6888TIP3 OH243222 1.069 6.163 1.855 0.2919 0.2053 -0.1389 + 6888TIP3 H143223 1.086 6.069 1.855 0.5393 0.2447 0.3270 + 6888TIP3 H243224 1.113 6.195 1.934 -0.3225 0.6183 0.0378 + 6889TIP3 OH243225 2.369 1.309 8.092 -0.0660 -0.6894 0.0152 + 6889TIP3 H143226 2.453 1.310 8.046 -0.6940 -0.0202 -1.1526 + 6889TIP3 H243227 2.355 1.400 8.118 -0.0041 -0.9568 1.0537 + 6890TIP3 OH243228 4.052 5.614 1.364 0.0988 0.2567 -0.2006 + 6890TIP3 H143229 4.078 5.625 1.272 1.1721 0.2555 0.0863 + 6890TIP3 H243230 3.966 5.656 1.370 -1.4497 -2.3496 -1.8902 + 6891TIP3 OH243231 6.265 5.921 7.525 0.4138 -0.6233 0.0114 + 6891TIP3 H143232 6.358 5.935 7.507 0.5983 -3.5490 -1.9571 + 6891TIP3 H243233 6.224 5.916 7.439 -1.5252 0.0985 0.8392 + 6892TIP3 OH243234 0.426 4.634 9.080 -0.5127 0.1234 0.0779 + 6892TIP3 H143235 0.521 4.631 9.095 -0.6157 -0.5536 0.6487 + 6892TIP3 H243236 0.390 4.566 9.138 -1.5239 1.5542 1.1833 + 6893TIP3 OH243237 0.335 4.576 9.836 0.3755 0.2528 0.9936 + 6893TIP3 H143238 0.359 4.630 9.760 -2.6085 0.0822 -0.1951 + 6893TIP3 H243239 0.307 4.640 9.902 2.1183 0.3501 1.6998 + 6894TIP3 OH243240 1.368 0.017 6.911 0.2122 0.2912 0.2567 + 6894TIP3 H143241 1.442 -0.038 6.884 -0.7731 -0.6371 -0.6156 + 6894TIP3 H243242 1.402 0.107 6.903 1.0891 -0.0950 -0.6291 + 6895TIP3 OH243243 4.584 5.596 1.998 -0.5252 -0.0741 -0.7425 + 6895TIP3 H143244 4.588 5.663 1.931 -3.2767 0.4805 -0.4688 + 6895TIP3 H243245 4.499 5.608 2.040 -0.6279 -2.9583 0.1453 + 6896TIP3 OH243246 7.114 1.874 1.741 0.0159 -0.3273 0.2821 + 6896TIP3 H143247 7.159 1.798 1.705 -0.3277 -0.4383 0.0851 + 6896TIP3 H243248 7.028 1.873 1.699 -0.1828 -0.1368 0.6803 + 6897TIP3 OH243249 2.565 5.423 2.220 -0.1249 0.1997 0.2910 + 6897TIP3 H143250 2.550 5.423 2.126 0.6375 0.1744 0.1626 + 6897TIP3 H243251 2.659 5.441 2.230 -0.5625 2.4684 1.1037 + 6898TIP3 OH243252 2.539 5.191 0.249 -0.0797 0.0250 -0.9450 + 6898TIP3 H143253 2.516 5.177 0.341 -1.8271 -0.4945 -1.4358 + 6898TIP3 H243254 2.635 5.195 0.249 -0.0508 0.0231 0.8890 + 6899TIP3 OH243255 0.675 0.083 9.303 -0.0897 0.7766 0.2163 + 6899TIP3 H143256 0.611 0.022 9.339 2.6370 -2.3035 0.3809 + 6899TIP3 H243257 0.683 0.056 9.211 0.3911 1.6329 0.0034 + 6900TIP3 OH243258 3.067 4.067 8.627 0.5782 -0.0370 0.1417 + 6900TIP3 H143259 3.073 3.992 8.686 0.6912 0.3342 0.5992 + 6900TIP3 H243260 3.054 4.027 8.540 0.0929 -0.5714 0.4518 + 6901TIP3 OH243261 5.725 2.610 0.465 -0.5551 0.5640 0.3723 + 6901TIP3 H143262 5.692 2.603 0.555 -0.7397 -1.0020 0.2041 + 6901TIP3 H243263 5.817 2.586 0.471 -0.7281 -0.2075 0.0535 + 6902TIP3 OH243264 2.256 4.615 8.689 -0.3132 0.3726 -0.8168 + 6902TIP3 H143265 2.303 4.585 8.612 0.8862 0.1307 -0.0196 + 6902TIP3 H243266 2.222 4.701 8.664 0.3738 0.4601 -1.4973 + 6903TIP3 OH243267 2.009 6.196 1.010 0.0386 0.1290 -0.6004 + 6903TIP3 H143268 2.019 6.149 0.927 1.3713 -1.0769 0.1961 + 6903TIP3 H243269 2.096 6.233 1.026 -0.6923 1.9460 -0.6359 + 6904TIP3 OH243270 6.354 0.638 10.009 0.2191 -0.6647 -0.3137 + 6904TIP3 H143271 6.349 0.590 9.926 1.6614 0.1147 -0.8856 + 6904TIP3 H243272 6.446 0.631 10.035 -0.0855 -0.3567 0.9103 + 6905TIP3 OH243273 1.669 0.464 7.340 0.1238 0.0312 -0.4474 + 6905TIP3 H143274 1.621 0.533 7.385 1.5500 0.8719 -0.1613 + 6905TIP3 H243275 1.667 0.489 7.247 -1.6845 -1.0124 -0.7389 + 6906TIP3 OH243276 4.146 2.796 0.725 -0.1886 0.0319 0.0445 + 6906TIP3 H143277 4.149 2.823 0.816 -0.7678 3.0703 -0.7341 + 6906TIP3 H243278 4.058 2.760 0.714 0.7416 -2.8706 1.2064 + 6907TIP3 OH243279 0.616 1.846 0.343 0.0440 -0.2091 -0.1310 + 6907TIP3 H143280 0.573 1.820 0.424 0.5269 -2.5982 -0.5713 + 6907TIP3 H243281 0.703 1.875 0.370 -0.4817 0.9599 0.3692 + 6908TIP3 OH243282 3.259 4.606 0.122 0.1443 -0.5665 -0.6475 + 6908TIP3 H143283 3.308 4.528 0.096 -0.6575 -0.7839 -1.6040 + 6908TIP3 H243284 3.270 4.612 0.217 1.0486 -1.2591 -0.6984 + 6909TIP3 OH243285 1.725 0.375 2.847 0.5282 0.4584 -0.4109 + 6909TIP3 H143286 1.645 0.420 2.873 1.5213 1.7063 0.6172 + 6909TIP3 H243287 1.702 0.282 2.848 -0.6965 0.7470 0.6138 + 6910TIP3 OH243288 0.053 0.186 9.696 -0.1320 -0.6858 0.0387 + 6910TIP3 H143289 0.030 0.153 9.783 -0.0785 0.9211 0.7040 + 6910TIP3 H243290 0.148 0.202 9.700 -0.0477 -1.0351 -0.4663 + 6911TIP3 OH243291 2.626 2.155 9.330 -0.5388 0.6623 -0.2684 + 6911TIP3 H143292 2.651 2.116 9.414 -0.4173 -2.0209 -1.4623 + 6911TIP3 H243293 2.660 2.095 9.264 -1.6481 2.0760 -2.2298 + 6912TIP3 OH243294 5.472 4.638 8.875 -0.7815 -0.5795 0.4480 + 6912TIP3 H143295 5.462 4.548 8.906 0.2082 -0.1029 2.2387 + 6912TIP3 H243296 5.385 4.677 8.885 -1.0688 -1.1393 0.2172 + 6913TIP3 OH243297 7.068 6.999 1.434 0.2557 -0.4592 -0.0454 + 6913TIP3 H143298 7.051 6.969 1.345 -0.4756 1.4794 -0.6078 + 6913TIP3 H243299 7.162 7.013 1.438 0.5537 -2.2745 0.0921 + 6914TIP3 OH243300 2.541 6.497 9.339 -0.1829 0.0478 0.4412 + 6914TIP3 H143301 2.486 6.429 9.377 2.3306 -1.4465 1.6606 + 6914TIP3 H243302 2.565 6.463 9.252 2.4414 -1.6328 1.6786 + 6915TIP3 OH243303 3.142 6.045 7.673 0.3230 0.3829 -0.4050 + 6915TIP3 H143304 3.195 6.077 7.600 -2.1248 -0.3343 -2.6678 + 6915TIP3 H243305 3.135 5.950 7.659 -0.5684 0.2910 0.4953 + 6916TIP3 OH243306 4.584 6.842 6.891 -0.7331 0.3263 0.1859 + 6916TIP3 H143307 4.564 6.765 6.945 -2.8416 0.6187 -0.0886 + 6916TIP3 H243308 4.592 6.807 6.802 1.1116 0.0763 0.4129 + 6917TIP3 OH243309 2.124 5.977 8.667 -0.5609 0.6316 0.7914 + 6917TIP3 H143310 2.116 6.026 8.749 -2.9047 0.2886 0.8347 + 6917TIP3 H243311 2.109 6.043 8.599 -1.7449 0.3824 0.7847 + 6918TIP3 OH243312 5.463 2.383 2.268 -0.1313 0.1747 0.7730 + 6918TIP3 H143313 5.479 2.444 2.196 -2.6650 -0.4733 -0.4463 + 6918TIP3 H243314 5.513 2.418 2.342 -1.7354 3.9758 0.2606 + 6919TIP3 OH243315 4.739 1.200 8.777 -0.1879 0.1391 -0.3678 + 6919TIP3 H143316 4.807 1.245 8.827 1.1125 -1.6072 -0.4731 + 6919TIP3 H243317 4.662 1.257 8.785 0.4523 0.7968 2.1311 + 6920TIP3 OH243318 7.167 1.426 9.899 -0.0230 0.0014 -0.0158 + 6920TIP3 H143319 7.181 1.497 9.960 -0.4321 -0.8189 1.0578 + 6920TIP3 H243320 7.124 1.357 9.950 -2.2579 0.0443 -1.6568 + 6921TIP3 OH243321 1.119 5.115 7.873 0.2731 0.2224 -0.0687 + 6921TIP3 H143322 1.090 5.183 7.934 -1.4968 1.3426 -1.9990 + 6921TIP3 H243323 1.048 5.051 7.872 1.2354 -0.9017 0.5713 + 6922TIP3 OH243324 2.092 0.120 1.419 -0.5828 0.5756 -0.5351 + 6922TIP3 H143325 2.055 0.038 1.454 -1.3454 1.0354 -0.2308 + 6922TIP3 H243326 2.024 0.154 1.361 0.0315 0.6290 -1.2369 + 6923TIP3 OH243327 4.723 2.015 1.952 -0.3258 -0.3240 -0.0078 + 6923TIP3 H143328 4.810 2.002 1.991 -0.7587 2.2780 2.1443 + 6923TIP3 H243329 4.674 1.936 1.975 1.1249 -1.3852 -0.3827 + 6924TIP3 OH243330 5.557 2.371 9.703 -0.0893 -0.0984 0.4360 + 6924TIP3 H143331 5.462 2.372 9.694 0.1292 1.1101 -3.6617 + 6924TIP3 H243332 5.585 2.289 9.664 0.6002 -0.0248 0.7573 + 6925TIP3 OH243333 0.951 0.223 9.907 -0.1758 0.3404 -0.0753 + 6925TIP3 H143334 0.965 0.130 9.926 -0.0926 0.5782 1.0831 + 6925TIP3 H243335 1.029 0.250 9.858 -0.4260 -0.3050 -0.8583 + 6926TIP3 OH243336 7.373 5.813 7.677 0.4343 0.1852 0.7563 + 6926TIP3 H143337 7.278 5.822 7.670 0.6275 1.9023 -0.3230 + 6926TIP3 H243338 7.394 5.735 7.626 -0.5242 -1.2423 2.4496 + 6927TIP3 OH243339 6.946 6.594 8.695 0.3178 0.0064 0.2813 + 6927TIP3 H143340 7.016 6.600 8.630 1.0402 0.8041 1.1092 + 6927TIP3 H243341 6.887 6.667 8.673 -0.2969 -0.6791 -0.4302 + 6928TIP3 OH243342 4.530 0.385 2.478 0.4267 -0.1384 0.0741 + 6928TIP3 H143343 4.456 0.428 2.521 -0.1323 -2.0800 1.2152 + 6928TIP3 H243344 4.600 0.388 2.544 0.7566 0.0216 -0.2795 + 6929TIP3 OH243345 2.405 4.856 0.463 -0.5401 0.2261 -0.3798 + 6929TIP3 H143346 2.390 4.788 0.397 0.5184 -1.3632 0.9294 + 6929TIP3 H243347 2.410 4.808 0.546 -3.5653 2.3001 1.2037 + 6930TIP3 OH243348 3.635 4.737 7.784 0.2192 -0.2750 -0.4088 + 6930TIP3 H143349 3.656 4.729 7.691 1.7913 -0.3314 -0.0636 + 6930TIP3 H243350 3.541 4.719 7.788 0.1523 -0.4240 -1.9635 + 6931TIP3 OH243351 6.824 0.109 9.833 -0.2707 -0.3197 -0.6483 + 6931TIP3 H143352 6.842 0.068 9.918 -2.2138 -0.5493 -0.3070 + 6931TIP3 H243353 6.809 0.201 9.854 0.0238 -0.2219 -0.8607 + 6932TIP3 OH243354 7.329 5.064 0.759 -0.1388 0.9445 0.4499 + 6932TIP3 H143355 7.377 5.016 0.826 -1.2202 -0.3163 0.3574 + 6932TIP3 H243356 7.284 5.134 0.807 0.2214 0.9266 0.8185 + 6933TIP3 OH243357 4.897 0.515 2.436 -0.7445 0.4214 0.4301 + 6933TIP3 H143358 4.913 0.494 2.344 -0.9916 -0.1642 0.5176 + 6933TIP3 H243359 4.868 0.607 2.434 -0.8013 0.3970 -0.0811 + 6934TIP3 OH243360 5.661 3.543 0.398 -0.2686 -0.4102 0.2515 + 6934TIP3 H143361 5.640 3.582 0.313 -0.2913 -0.9102 0.0245 + 6934TIP3 H243362 5.646 3.613 0.461 -0.8139 -0.2062 -0.0994 + 6935TIP3 OH243363 3.608 4.670 2.526 -0.3079 -0.1290 -0.1243 + 6935TIP3 H143364 3.567 4.629 2.603 -0.2437 1.0965 0.5889 + 6935TIP3 H243365 3.628 4.596 2.468 -0.4888 -1.0764 0.9634 + 6936TIP3 OH243366 1.846 7.120 1.641 -0.0499 0.5237 -0.1472 + 6936TIP3 H143367 1.905 7.053 1.675 -0.8400 0.5742 1.3969 + 6936TIP3 H243368 1.795 7.076 1.573 1.5375 0.4133 -1.3293 + 6937TIP3 OH243369 5.439 0.212 9.845 0.1910 -0.5272 0.0986 + 6937TIP3 H143370 5.374 0.175 9.906 0.1407 0.5030 0.6938 + 6937TIP3 H243371 5.493 0.269 9.899 -1.7273 2.8619 -1.2536 + 6938TIP3 OH243372 1.920 3.957 10.093 -0.3438 -0.2184 -0.0734 + 6938TIP3 H143373 1.884 3.948 10.181 1.3738 -1.4418 0.5586 + 6938TIP3 H243374 1.899 3.875 10.050 -2.2741 0.8295 -1.3214 + 6939TIP3 OH243375 5.399 2.364 0.583 -0.0225 0.2117 0.8170 + 6939TIP3 H143376 5.433 2.383 0.670 1.0272 1.0121 0.2588 + 6939TIP3 H243377 5.468 2.314 0.540 -0.7801 -0.6978 0.6372 + 6940TIP3 OH243378 3.908 3.119 2.481 -0.6927 -0.2056 -0.1483 + 6940TIP3 H143379 3.899 3.030 2.447 -1.4406 0.2059 -1.0506 + 6940TIP3 H243380 3.861 3.118 2.565 -0.5253 -0.7044 -0.0583 + 6941TIP3 OH243381 6.576 5.672 1.848 -0.0209 -0.2076 0.2047 + 6941TIP3 H143382 6.634 5.598 1.866 -1.2386 -1.3293 -0.3594 + 6941TIP3 H243383 6.492 5.633 1.825 -0.4749 1.3252 -0.9752 + 6942TIP3 OH243384 5.946 0.351 8.326 -0.4108 0.1052 0.7650 + 6942TIP3 H143385 6.018 0.289 8.317 -0.8636 -0.4208 0.7158 + 6942TIP3 H243386 5.983 0.423 8.377 0.7693 0.8449 -1.0410 + 6943TIP3 OH243387 3.762 1.091 8.710 -0.6301 0.0508 0.4530 + 6943TIP3 H143388 3.691 1.155 8.701 0.0636 0.8813 0.7680 + 6943TIP3 H243389 3.746 1.028 8.640 -2.4696 -0.5615 1.3704 + 6944TIP3 OH243390 7.526 6.184 9.830 -0.0605 0.5669 0.4908 + 6944TIP3 H143391 7.611 6.222 9.810 0.3821 0.1336 1.4545 + 6944TIP3 H243392 7.526 6.100 9.784 0.8912 -0.3617 2.0954 + 6945TIP3 OH243393 5.264 1.612 8.830 0.7779 -0.0209 -0.1977 + 6945TIP3 H143394 5.276 1.588 8.738 0.0142 -0.6707 -0.1419 + 6945TIP3 H243395 5.191 1.673 8.829 -1.3466 -2.3980 0.2447 + 6946TIP3 OH243396 3.175 1.960 6.370 -0.5079 0.1540 0.0930 + 6946TIP3 H143397 3.265 1.947 6.398 -0.1427 0.8978 -0.6930 + 6946TIP3 H243398 3.176 2.042 6.321 -1.7034 0.4141 0.4585 + 6947TIP3 OH243399 6.520 2.818 6.890 0.0900 -0.5884 -0.1035 + 6947TIP3 H143400 6.483 2.899 6.925 2.0411 0.4753 -0.4039 + 6947TIP3 H243401 6.479 2.808 6.804 2.0216 1.7704 -1.4022 + 6948TIP3 OH243402 3.489 5.139 1.198 -0.0620 0.3997 0.1787 + 6948TIP3 H143403 3.450 5.225 1.180 1.2332 0.6515 -1.6471 + 6948TIP3 H243404 3.426 5.076 1.165 0.2600 0.7490 -1.1428 + 6949TIP3 OH243405 6.533 2.530 0.310 0.3027 0.1674 -0.0693 + 6949TIP3 H143406 6.540 2.624 0.291 -2.9944 0.6431 0.4281 + 6949TIP3 H243407 6.476 2.496 0.241 0.2753 -1.1752 0.5793 + 6950TIP3 OH243408 4.403 7.205 7.582 -0.1321 0.1805 0.1298 + 6950TIP3 H143409 4.471 7.186 7.518 -0.5037 -0.5527 -0.0599 + 6950TIP3 H243410 4.347 7.127 7.581 -2.2295 1.6393 -1.2915 + 6951TIP3 OH243411 4.702 3.064 0.528 0.3027 0.4717 0.4466 + 6951TIP3 H143412 4.718 3.129 0.460 -1.9480 -0.7666 -1.3936 + 6951TIP3 H243413 4.788 3.031 0.550 1.1764 1.5150 -1.1772 + 6952TIP3 OH243414 4.777 0.683 0.334 -0.0063 0.1698 -0.2326 + 6952TIP3 H143415 4.776 0.593 0.368 -0.3989 -0.0233 -0.7431 + 6952TIP3 H243416 4.869 0.709 0.338 0.1336 -0.3148 -0.2239 + 6953TIP3 OH243417 6.812 5.199 1.919 -0.1262 -0.5552 1.1116 + 6953TIP3 H143418 6.840 5.109 1.901 -1.9457 -0.7055 -1.5694 + 6953TIP3 H243419 6.887 5.240 1.961 2.1061 -2.3600 -0.8403 + 6954TIP3 OH243420 1.410 3.912 2.510 0.5723 -0.2601 0.0559 + 6954TIP3 H143421 1.361 3.993 2.496 -0.0241 -0.3972 1.2052 + 6954TIP3 H243422 1.361 3.846 2.461 0.4629 -0.1252 -0.0193 + 6955TIP3 OH243423 7.456 2.444 8.895 -0.0026 0.2380 0.1155 + 6955TIP3 H143424 7.482 2.402 8.813 0.1377 -1.1227 0.8310 + 6955TIP3 H243425 7.382 2.500 8.871 -1.3963 -1.8148 -0.5768 + 6956TIP3 OH243426 6.230 1.359 7.738 0.4859 0.3846 0.4896 + 6956TIP3 H143427 6.325 1.347 7.740 0.4303 -0.0765 0.1699 + 6956TIP3 H243428 6.195 1.283 7.785 0.1385 -0.8313 -1.6281 + 6957TIP3 OH243429 7.234 7.194 7.797 -0.7109 -0.2636 -0.6904 + 6957TIP3 H143430 7.171 7.129 7.826 0.6930 -1.9253 -1.1818 + 6957TIP3 H243431 7.185 7.276 7.793 -2.3826 -1.1558 0.5455 + 6958TIP3 OH243432 2.050 0.168 9.883 0.8061 0.5844 -0.0566 + 6958TIP3 H143433 2.036 0.190 9.791 0.9968 -0.5057 -0.3639 + 6958TIP3 H243434 2.018 0.078 9.891 3.1454 -0.2740 0.3276 + 6959TIP3 OH243435 0.547 1.380 2.108 0.8489 0.2440 0.2703 + 6959TIP3 H143436 0.485 1.435 2.155 -0.3403 0.2656 -1.2349 + 6959TIP3 H243437 0.524 1.290 2.134 0.2284 0.2585 -0.1981 + 6960TIP3 OH243438 1.015 2.675 1.539 -0.2794 -0.1410 0.3002 + 6960TIP3 H143439 0.993 2.583 1.523 -0.1336 -0.6224 2.5206 + 6960TIP3 H243440 1.110 2.674 1.553 -0.5372 -0.0821 2.4737 + 6961TIP3 OH243441 2.892 7.380 7.873 0.6443 0.0544 -0.4847 + 6961TIP3 H143442 2.920 7.299 7.831 1.1017 -0.0299 -0.0281 + 6961TIP3 H243443 2.933 7.377 7.960 2.6162 1.8512 -1.2644 + 6962TIP3 OH243444 0.797 1.172 0.272 -0.4410 0.0839 -0.1554 + 6962TIP3 H143445 0.816 1.238 0.338 -0.3473 -0.6023 0.5224 + 6962TIP3 H243446 0.704 1.184 0.252 -1.0681 -1.0862 1.7365 + 6963TIP3 OH243447 2.705 6.382 0.547 0.3907 0.1957 0.1062 + 6963TIP3 H143448 2.631 6.335 0.509 1.3074 -1.0686 -0.1824 + 6963TIP3 H243449 2.775 6.317 0.550 1.3138 1.1996 0.9229 + 6964TIP3 OH243450 2.738 0.634 7.763 0.1405 0.4693 -0.2756 + 6964TIP3 H143451 2.808 0.631 7.697 0.3395 2.8110 -0.2519 + 6964TIP3 H243452 2.657 0.640 7.712 0.0068 -1.1882 -0.2949 + 6965TIP3 OH243453 3.188 3.140 8.719 0.5520 -0.6839 -0.4300 + 6965TIP3 H143454 3.173 3.154 8.626 -1.9081 -1.8291 -0.3017 + 6965TIP3 H243455 3.259 3.200 8.742 0.6521 0.2252 -2.8338 + 6966TIP3 OH243456 7.286 0.990 9.660 -0.2224 0.1472 -0.2560 + 6966TIP3 H143457 7.298 0.897 9.676 -1.1999 0.2371 1.1559 + 6966TIP3 H243458 7.265 0.996 9.567 0.2501 -0.9832 -0.4470 + 6967TIP3 OH243459 0.982 1.571 8.747 -0.4115 -0.1875 -0.2420 + 6967TIP3 H143460 0.914 1.507 8.725 -0.9468 0.0457 0.6934 + 6967TIP3 H243461 1.018 1.540 8.830 0.8218 -0.4504 -0.8529 + 6968TIP3 OH243462 4.381 1.938 9.596 -0.1047 0.1636 0.7402 + 6968TIP3 H143463 4.347 1.855 9.628 0.9389 -0.3115 0.6461 + 6968TIP3 H243464 4.474 1.938 9.621 -0.0539 1.2402 0.6300 + 6969TIP3 OH243465 0.439 3.498 7.024 -0.5211 -0.0893 0.1149 + 6969TIP3 H143466 0.360 3.531 6.980 -0.4565 -0.1394 -0.0411 + 6969TIP3 H243467 0.491 3.577 7.041 -0.2419 -0.1301 -0.5059 + 6970TIP3 OH243468 3.252 1.417 8.798 -0.4868 -0.0349 0.0739 + 6970TIP3 H143469 3.180 1.450 8.851 -1.1412 -0.7956 -0.3317 + 6970TIP3 H243470 3.280 1.336 8.842 1.0122 0.9217 0.9820 + 6971TIP3 OH243471 0.434 3.100 8.214 -0.0485 -0.4394 -0.1799 + 6971TIP3 H143472 0.433 3.166 8.283 -2.7612 -0.2104 -0.3064 + 6971TIP3 H243473 0.371 3.034 8.243 -0.9938 -0.5095 -2.1886 + 6972TIP3 OH243474 2.232 4.270 0.708 1.0938 -0.7000 -0.2030 + 6972TIP3 H143475 2.193 4.261 0.621 0.1605 -1.2794 0.2540 + 6972TIP3 H243476 2.163 4.310 0.761 1.1775 -1.5353 0.5635 + 6973TIP3 OH243477 6.134 4.643 8.383 0.7248 -0.1263 0.3322 + 6973TIP3 H143478 6.226 4.663 8.400 0.4875 0.2159 1.2581 + 6973TIP3 H243479 6.127 4.645 8.288 1.1927 2.0963 0.3011 + 6974TIP3 OH243480 4.127 0.965 10.025 0.3303 0.3305 -0.2203 + 6974TIP3 H143481 4.056 0.981 9.963 0.4179 -0.5045 -0.5561 + 6974TIP3 H243482 4.206 0.995 9.979 0.6945 -2.1504 -1.4361 + 6975TIP3 OH243483 0.023 0.350 3.198 -0.0592 0.4953 -0.2841 + 6975TIP3 H143484 0.061 0.372 3.283 -2.3002 1.3277 0.5620 + 6975TIP3 H243485 0.009 0.255 3.202 0.4366 0.4308 0.0047 + 6976TIP3 OH243486 4.197 3.435 7.784 -0.1404 0.0206 0.3084 + 6976TIP3 H143487 4.158 3.507 7.734 0.0465 0.9152 1.4213 + 6976TIP3 H243488 4.248 3.387 7.719 1.3322 2.0381 -0.1436 + 6977TIP3 OH243489 3.587 1.624 1.438 0.2884 0.1274 -0.0204 + 6977TIP3 H143490 3.495 1.619 1.463 0.4061 1.6240 0.8408 + 6977TIP3 H243491 3.634 1.620 1.522 0.8474 2.1633 -0.1871 + 6978TIP3 OH243492 3.740 4.781 7.530 0.2279 -0.7369 0.3857 + 6978TIP3 H143493 3.835 4.765 7.523 0.5747 1.0920 0.2772 + 6978TIP3 H243494 3.709 4.780 7.439 0.3671 -0.2057 0.3285 + 6979TIP3 OH243495 2.177 6.913 8.429 -0.2235 -0.3689 0.1204 + 6979TIP3 H143496 2.135 6.852 8.490 0.1513 -0.9705 -0.2124 + 6979TIP3 H243497 2.221 6.857 8.365 1.7383 0.2065 0.8834 + 6980TIP3 OH243498 2.288 0.965 8.486 -0.8847 -0.2131 0.0347 + 6980TIP3 H143499 2.305 0.871 8.486 0.9305 0.0851 0.6669 + 6980TIP3 H243500 2.310 0.994 8.574 -2.0084 0.7271 0.0271 + 6981TIP3 OH243501 1.390 6.124 6.951 -0.1331 -0.1675 0.2233 + 6981TIP3 H143502 1.450 6.198 6.965 -0.0062 -0.3279 0.5428 + 6981TIP3 H243503 1.432 6.074 6.881 -0.3429 0.1904 -0.1641 + 6982TIP3 OH243504 0.145 2.662 0.982 -0.1370 0.3984 0.5166 + 6982TIP3 H143505 0.106 2.729 0.926 0.6388 0.2487 -0.2266 + 6982TIP3 H243506 0.236 2.658 0.954 -0.1661 -0.9657 0.5397 + 6983TIP3 OH243507 6.214 3.146 9.819 0.2447 -0.0273 0.4892 + 6983TIP3 H143508 6.256 3.062 9.803 0.2064 -0.4185 2.1794 + 6983TIP3 H243509 6.286 3.209 9.823 0.7310 -0.6263 2.9607 + 6984TIP3 OH243510 1.012 5.512 3.028 -0.6368 0.0184 -0.3011 + 6984TIP3 H143511 1.018 5.553 3.114 0.8242 0.4886 -0.5876 + 6984TIP3 H243512 0.983 5.423 3.045 -0.1800 0.0497 0.6989 + 6985TIP3 OH243513 4.198 0.498 9.666 -0.6753 0.0324 -0.1803 + 6985TIP3 H143514 4.198 0.574 9.608 1.7459 1.2787 1.2942 + 6985TIP3 H243515 4.237 0.428 9.613 1.5787 1.1720 -0.1535 + 6986TIP3 OH243516 3.426 1.367 1.632 0.0729 0.3733 -0.0962 + 6986TIP3 H143517 3.487 1.323 1.692 -0.2352 -0.3062 -0.2693 + 6986TIP3 H243518 3.466 1.356 1.545 0.6474 1.5789 0.0060 + 6987TIP3 OH243519 7.199 6.160 8.091 -0.0077 0.2216 -0.0674 + 6987TIP3 H143520 7.281 6.165 8.042 0.2352 -1.4934 0.0939 + 6987TIP3 H243521 7.171 6.069 8.080 -2.1556 0.8761 -0.5334 + 6988TIP3 OH243522 2.479 3.004 1.541 -0.2903 -0.5007 0.3535 + 6988TIP3 H143523 2.499 2.918 1.577 0.2059 -0.2573 0.6801 + 6988TIP3 H243524 2.559 3.029 1.494 -0.4411 -0.2312 0.2389 + 6989TIP3 OH243525 4.729 4.515 1.465 -0.4315 -0.3380 -0.0713 + 6989TIP3 H143526 4.780 4.484 1.390 -0.4291 0.3341 -0.3506 + 6989TIP3 H243527 4.663 4.447 1.478 0.6409 -1.3236 0.4242 + 6990TIP3 OH243528 0.937 2.916 9.323 0.2204 0.2853 -0.0816 + 6990TIP3 H143529 0.847 2.944 9.338 0.5943 1.0632 0.8302 + 6990TIP3 H243530 0.968 2.889 9.410 0.5498 -0.9485 -0.5679 + 6991TIP3 OH243531 7.244 5.183 7.484 -0.1842 -0.2799 -0.4735 + 6991TIP3 H143532 7.263 5.266 7.526 3.0273 0.0796 -2.2496 + 6991TIP3 H243533 7.195 5.133 7.549 0.0289 2.0405 1.6106 + 6992TIP3 OH243534 4.696 3.234 6.430 -0.0720 0.2016 0.0810 + 6992TIP3 H143535 4.791 3.229 6.446 -0.2176 -1.1645 0.6531 + 6992TIP3 H243536 4.671 3.319 6.465 0.8747 0.4011 0.3247 + 6993TIP3 OH243537 4.932 3.161 3.272 0.1382 0.1597 -0.0722 + 6993TIP3 H143538 4.998 3.171 3.340 -0.6752 -0.1485 0.7874 + 6993TIP3 H243539 4.931 3.067 3.253 1.0292 0.3661 -1.2087 + 6994TIP3 OH243540 4.996 4.136 0.505 0.6391 -0.2919 0.2390 + 6994TIP3 H143541 5.066 4.150 0.569 0.1331 -1.7302 1.1536 + 6994TIP3 H243542 4.916 4.166 0.550 0.4027 -0.4769 -0.0542 + 6995TIP3 OH243543 5.600 0.652 9.573 -0.1095 0.6861 -0.3006 + 6995TIP3 H143544 5.541 0.576 9.568 1.2065 -0.4908 0.9560 + 6995TIP3 H243545 5.551 0.723 9.533 -1.1494 -0.9805 -2.1648 + 6996TIP3 OH243546 3.004 0.454 8.257 -0.1742 0.7992 -0.3897 + 6996TIP3 H143547 3.096 0.431 8.243 -0.0538 -0.6502 2.2131 + 6996TIP3 H243548 3.007 0.532 8.312 -0.3235 -1.0366 2.4362 + 6997TIP3 OH243549 3.070 2.308 9.472 -0.7199 -0.2707 0.2971 + 6997TIP3 H143550 3.003 2.252 9.433 -1.4438 0.4523 0.4866 + 6997TIP3 H243551 3.072 2.282 9.564 0.1433 -1.1465 0.0433 + 6998TIP3 OH243552 7.019 3.331 9.709 0.0939 0.0981 0.2293 + 6998TIP3 H143553 7.025 3.404 9.770 -3.5410 3.2905 -2.6641 + 6998TIP3 H243554 6.937 3.287 9.733 0.9930 -1.5324 0.4088 + 6999TIP3 OH243555 7.395 4.730 7.657 0.5539 -0.5211 0.2514 + 6999TIP3 H143556 7.472 4.678 7.632 -0.1063 -0.6561 -1.7386 + 6999TIP3 H243557 7.400 4.807 7.600 -1.5797 -1.3105 -1.1236 + 7000TIP3 OH243558 5.883 6.598 2.222 -0.5300 -0.3588 -0.5138 + 7000TIP3 H143559 5.863 6.535 2.291 -0.3673 -0.3665 -0.4737 + 7000TIP3 H243560 5.956 6.649 2.256 -1.9229 1.1981 0.3036 + 7001TIP3 OH243561 6.125 1.364 1.703 0.2149 0.1246 -0.7467 + 7001TIP3 H143562 6.131 1.372 1.608 -1.7257 0.1848 -0.8954 + 7001TIP3 H243563 6.033 1.383 1.724 0.8782 1.4087 1.2830 + 7002TIP3 OH243564 4.636 5.052 2.381 0.2765 -0.1273 0.2626 + 7002TIP3 H143565 4.714 4.999 2.395 -0.4531 -1.1017 0.6718 + 7002TIP3 H243566 4.592 5.054 2.465 0.5741 1.6421 0.4284 + 7003TIP3 OH243567 4.612 5.918 2.706 0.2533 -0.1784 0.7797 + 7003TIP3 H143568 4.682 5.973 2.740 -0.3934 0.2323 1.4866 + 7003TIP3 H243569 4.561 5.977 2.650 0.0833 -0.2998 0.8046 + 7004TIP3 OH243570 3.197 0.856 10.020 -0.6423 0.0378 -0.3087 + 7004TIP3 H143571 3.127 0.874 10.083 -1.5684 1.1696 -1.5761 + 7004TIP3 H243572 3.161 0.885 9.936 -0.0335 -2.7959 -1.6602 + 7005TIP3 OH243573 0.646 2.963 9.340 0.3619 0.1761 0.3389 + 7005TIP3 H143574 0.595 2.968 9.259 -1.5858 -1.3947 1.3808 + 7005TIP3 H243575 0.597 3.016 9.403 0.3095 -0.8551 1.1973 + 7006TIP3 OH243576 4.860 2.198 2.471 -0.2866 0.3109 -0.5249 + 7006TIP3 H143577 4.842 2.119 2.522 -1.8406 0.4916 -0.7449 + 7006TIP3 H243578 4.810 2.187 2.391 -0.0331 1.2465 -0.8262 + 7007TIP3 OH243579 4.884 3.665 1.711 -0.1042 -0.1708 -0.5336 + 7007TIP3 H143580 4.833 3.745 1.720 2.1194 1.3776 -0.9310 + 7007TIP3 H243581 4.948 3.669 1.781 0.5814 -1.1866 -1.0746 + 7008TIP3 OH243582 2.947 4.082 9.015 -0.4582 0.0702 0.5880 + 7008TIP3 H143583 2.955 4.150 8.947 -0.1351 2.2503 2.6644 + 7008TIP3 H243584 2.926 4.131 9.095 -2.3671 -2.5241 1.8045 + 7009TIP3 OH243585 2.549 2.402 2.921 -0.4146 0.1702 0.3565 + 7009TIP3 H143586 2.578 2.422 3.010 0.4408 1.0302 -0.0980 + 7009TIP3 H243587 2.570 2.480 2.871 -0.4609 -0.4760 -0.7037 + 7010TIP3 OH243588 7.035 2.656 3.054 -0.1051 0.0546 -0.3649 + 7010TIP3 H143589 7.018 2.588 3.119 0.6432 1.5375 1.4745 + 7010TIP3 H243590 7.016 2.738 3.100 -2.1974 1.1029 -2.8821 + 7011TIP3 OH243591 0.351 2.605 0.677 -0.2500 0.2712 -0.8922 + 7011TIP3 H143592 0.358 2.625 0.583 -2.9147 -0.1739 -1.2738 + 7011TIP3 H243593 0.257 2.603 0.694 0.1324 -0.8301 1.5579 + 7012TIP3 OH243594 5.629 7.115 9.435 -0.1934 0.0601 0.8850 + 7012TIP3 H143595 5.579 7.123 9.517 -0.0046 1.1661 0.8963 + 7012TIP3 H243596 5.562 7.118 9.366 -0.7496 -3.9845 0.9881 + 7013TIP3 OH243597 3.739 1.871 0.587 0.1395 -0.3537 -0.1923 + 7013TIP3 H143598 3.734 1.879 0.491 0.1333 -1.1577 -0.2617 + 7013TIP3 H243599 3.681 1.798 0.608 -0.1688 0.0710 0.4723 + 7014TIP3 OH243600 6.779 3.788 8.502 -0.9856 -0.3061 0.7190 + 7014TIP3 H143601 6.804 3.800 8.411 0.3401 -1.0164 0.9577 + 7014TIP3 H243602 6.751 3.697 8.507 0.2370 -0.6837 1.2602 + 7015TIP3 OH243603 6.967 6.627 8.215 -0.0899 0.6977 0.2857 + 7015TIP3 H143604 6.950 6.616 8.121 0.2194 -0.7971 0.3897 + 7015TIP3 H243605 6.897 6.578 8.258 0.5809 0.1804 0.8128 + 7016TIP3 OH243606 7.489 4.970 6.583 -0.8093 -0.6411 -0.2341 + 7016TIP3 H143607 7.422 5.034 6.556 1.1520 1.1584 -1.0884 + 7016TIP3 H243608 7.511 4.924 6.502 1.0296 0.8302 -0.6275 + 7017TIP3 OH243609 5.325 2.513 7.230 0.5631 -0.7539 -1.1003 + 7017TIP3 H143610 5.279 2.498 7.147 -2.6682 -0.3738 0.4553 + 7017TIP3 H243611 5.333 2.426 7.270 0.7793 -0.7652 -1.1682 + 7018TIP3 OH243612 0.792 2.572 0.379 0.4046 -0.2916 0.0159 + 7018TIP3 H143613 0.713 2.518 0.381 -0.1705 0.3934 -1.5921 + 7018TIP3 H243614 0.831 2.554 0.293 -0.6316 2.8300 -1.2951 + 7019TIP3 OH243615 6.274 4.926 0.078 0.0310 0.3559 -0.4707 + 7019TIP3 H143616 6.236 4.981 0.147 0.4388 0.1891 -0.1075 + 7019TIP3 H243617 6.254 4.973 -0.003 0.1608 0.9220 -0.1868 + 7020TIP3 OH243618 3.785 3.301 0.806 -0.2357 0.1179 -0.6062 + 7020TIP3 H143619 3.814 3.252 0.882 -0.8914 1.1588 0.3482 + 7020TIP3 H243620 3.864 3.313 0.753 0.0145 -1.5462 -0.6572 + 7021TIP3 OH243621 5.061 4.317 10.023 -0.8212 -0.0997 0.6676 + 7021TIP3 H143622 5.058 4.222 10.017 -1.9379 -0.0161 -0.7234 + 7021TIP3 H243623 5.021 4.337 10.108 -0.5423 -0.8675 0.9844 + 7022TIP3 OH243624 2.164 4.915 2.529 -0.4906 0.2805 0.0295 + 7022TIP3 H143625 2.251 4.950 2.544 -0.7662 0.1310 2.2210 + 7022TIP3 H243626 2.104 4.986 2.552 -0.9923 0.3131 -1.2470 + 7023TIP3 OH243627 0.472 3.975 8.477 0.1872 -0.3177 -0.1158 + 7023TIP3 H143628 0.454 4.050 8.533 0.9145 -0.6865 0.6395 + 7023TIP3 H243629 0.443 3.899 8.528 0.1156 -0.6009 -0.5722 + 7024TIP3 OH243630 1.391 7.382 0.551 -0.3780 0.3818 -0.0442 + 7024TIP3 H143631 1.422 7.325 0.621 -0.8287 1.0695 0.7295 + 7024TIP3 H243632 1.448 7.458 0.554 -0.0724 0.1904 -0.7715 + 7025TIP3 OH243633 6.202 0.235 1.656 -0.0262 -0.4966 0.2399 + 7025TIP3 H143634 6.133 0.270 1.712 -0.3562 1.8606 -1.4784 + 7025TIP3 H243635 6.200 0.140 1.671 -4.7349 -0.8207 -0.8556 + 7026TIP3 OH243636 2.016 6.447 6.541 0.1422 -0.0097 -0.3106 + 7026TIP3 H143637 2.068 6.467 6.464 -0.0887 3.0828 0.2056 + 7026TIP3 H243638 2.075 6.464 6.615 -0.4125 -0.3479 0.2212 + 7027TIP3 OH243639 2.648 2.233 8.143 -0.0539 0.5080 0.0102 + 7027TIP3 H143640 2.677 2.146 8.170 0.1180 0.7776 0.7309 + 7027TIP3 H243641 2.571 2.217 8.089 -0.2882 -0.0670 0.4997 + 7028TIP3 OH243642 2.362 6.166 2.485 -0.1496 0.3341 -0.2794 + 7028TIP3 H143643 2.327 6.083 2.452 -1.1139 0.6395 -0.0670 + 7028TIP3 H243644 2.423 6.140 2.554 -0.2298 -0.2124 -0.4109 + 7029TIP3 OH243645 6.496 2.014 9.481 0.2143 -0.1136 0.0311 + 7029TIP3 H143646 6.402 2.024 9.470 0.5492 0.9266 -2.3113 + 7029TIP3 H243647 6.515 1.926 9.447 0.2397 0.1578 -0.6666 + 7030TIP3 OH243648 4.951 5.558 3.234 0.8683 -0.2115 1.0668 + 7030TIP3 H143649 4.904 5.628 3.189 -0.2597 -1.1028 0.8001 + 7030TIP3 H243650 5.041 5.564 3.202 0.5260 0.4034 0.2074 + 7031TIP3 OH243651 2.946 3.278 3.219 0.3148 0.3095 0.1712 + 7031TIP3 H143652 2.856 3.247 3.232 0.4731 -0.8969 -1.3254 + 7031TIP3 H243653 2.963 3.333 3.295 -1.7225 0.6401 0.4625 + 7032TIP3 OH243654 0.009 3.600 2.066 -0.1334 0.6597 0.0606 + 7032TIP3 H143655 -0.071 3.559 2.098 -1.6707 2.9567 -0.5621 + 7032TIP3 H243656 0.027 3.557 1.982 -2.2667 1.8150 -1.0680 + 7033TIP3 OH243657 5.815 3.918 1.518 0.0224 0.0620 -0.3402 + 7033TIP3 H143658 5.880 3.862 1.477 -0.3252 -1.0973 0.6360 + 7033TIP3 H243659 5.794 3.984 1.452 1.1507 -0.3857 -1.1586 + 7034TIP3 OH243660 3.639 4.429 9.040 0.4692 -0.8198 0.6042 + 7034TIP3 H143661 3.716 4.399 8.993 1.9454 1.5874 1.2922 + 7034TIP3 H243662 3.573 4.445 8.972 1.7114 0.1959 -0.4153 + 7035TIP3 OH243663 5.695 3.519 3.088 -0.4862 0.6704 -0.0051 + 7035TIP3 H143664 5.758 3.447 3.095 -0.8982 0.0227 -2.1640 + 7035TIP3 H243665 5.684 3.532 2.994 -1.4406 2.6949 0.3352 + 7036TIP3 OH243666 3.682 3.218 9.480 -0.0157 -0.3467 0.1240 + 7036TIP3 H143667 3.680 3.282 9.551 2.5974 -2.1605 2.0340 + 7036TIP3 H243668 3.603 3.166 9.492 0.1358 -0.3152 1.4289 + 7037TIP3 OH243669 4.661 0.744 1.869 -0.0040 -0.3941 -0.1274 + 7037TIP3 H143670 4.591 0.803 1.839 -0.1963 -0.6722 -0.2270 + 7037TIP3 H243671 4.649 0.740 1.963 0.8936 0.8585 0.0629 + 7038TIP3 OH243672 0.717 3.381 10.100 -0.6140 -0.2591 -0.0852 + 7038TIP3 H143673 0.773 3.312 10.136 -0.2675 0.4246 0.7175 + 7038TIP3 H243674 0.731 3.456 10.158 -0.1649 0.8455 -1.5517 + 7039TIP3 OH243675 3.184 2.665 6.982 0.2548 0.4517 0.1238 + 7039TIP3 H143676 3.115 2.678 6.917 -0.0125 0.6890 0.4463 + 7039TIP3 H243677 3.251 2.729 6.958 -0.2057 1.1172 0.5579 + 7040TIP3 OH243678 3.584 1.143 9.449 -0.2778 -0.6278 0.0256 + 7040TIP3 H143679 3.654 1.163 9.387 -1.2061 -0.2226 -0.9268 + 7040TIP3 H243680 3.584 1.047 9.455 1.6412 -0.5870 1.6030 + 7041TIP3 OH243681 5.778 0.370 1.163 0.7040 -0.2047 0.1418 + 7041TIP3 H143682 5.843 0.407 1.222 -0.0090 0.0837 0.7701 + 7041TIP3 H243683 5.815 0.381 1.076 1.6752 -0.4308 0.5164 + 7042TIP3 OH243684 4.051 2.942 9.148 -0.2994 0.6926 -0.4500 + 7042TIP3 H143685 4.014 2.861 9.113 0.8904 -0.2359 0.3670 + 7042TIP3 H243686 3.985 2.976 9.208 -1.1474 0.7771 -1.4160 + 7043TIP3 OH243687 0.720 3.249 8.156 0.1158 0.1256 0.4147 + 7043TIP3 H143688 0.795 3.205 8.195 -0.1128 0.2146 0.9784 + 7043TIP3 H243689 0.644 3.204 8.194 -0.1606 -1.3590 -1.7170 + 7044TIP3 OH243690 6.909 7.410 3.425 0.1636 -0.2048 -0.4826 + 7044TIP3 H143691 6.872 7.479 3.481 0.9887 0.5099 -0.7949 + 7044TIP3 H243692 6.957 7.457 3.358 0.7022 -1.0968 -0.7383 + 7045TIP3 OH243693 6.860 5.515 6.582 -0.6930 0.5638 -0.3233 + 7045TIP3 H143694 6.816 5.519 6.497 -1.1304 -1.1326 -0.1974 + 7045TIP3 H243695 6.791 5.495 6.645 -0.2441 1.0132 0.3284 + 7046TIP3 OH243696 3.705 3.610 0.587 0.2985 -0.1727 -0.6543 + 7046TIP3 H143697 3.639 3.599 0.656 -0.4747 3.1482 -0.6933 + 7046TIP3 H243698 3.662 3.579 0.507 -0.1594 -0.6321 -0.2406 + 7047TIP3 OH243699 4.550 1.842 1.264 0.1228 0.2411 -0.2980 + 7047TIP3 H143700 4.635 1.874 1.292 0.2791 0.4095 -0.9520 + 7047TIP3 H243701 4.535 1.884 1.180 -0.1153 -0.6244 -0.6985 + 7048TIP3 OH243702 0.765 2.835 9.617 0.3868 -0.1436 -0.0900 + 7048TIP3 H143703 0.763 2.925 9.649 -1.3848 -0.0240 -0.4222 + 7048TIP3 H243704 0.851 2.826 9.576 0.8852 1.1446 0.6170 + 7049TIP3 OH243705 6.050 5.495 2.174 -0.0292 0.5529 -0.1241 + 7049TIP3 H143706 6.035 5.401 2.185 -3.1611 0.9062 -0.7120 + 7049TIP3 H243707 6.084 5.504 2.085 -0.0588 0.0166 -0.1908 + 7050TIP3 OH243708 3.635 4.844 1.283 -0.4385 -0.4191 -0.2141 + 7050TIP3 H143709 3.596 4.898 1.351 -1.5952 -0.2943 -0.9555 + 7050TIP3 H243710 3.730 4.857 1.294 -0.6694 1.6033 -0.2370 + 7051TIP3 OH243711 0.264 1.115 0.225 -0.3068 0.3157 -0.6892 + 7051TIP3 H143712 0.284 1.193 0.174 0.5074 0.3871 -0.2805 + 7051TIP3 H243713 0.252 1.046 0.160 2.1478 0.0737 -0.9836 + 7052TIP3 OH243714 4.949 7.000 1.186 0.3452 -0.7052 0.0798 + 7052TIP3 H143715 5.009 6.943 1.234 2.1015 1.7848 1.0184 + 7052TIP3 H243716 4.997 7.024 1.107 -0.2886 -0.3773 -0.2156 + 7053TIP3 OH243717 0.599 0.531 1.492 1.0080 -0.5013 0.6677 + 7053TIP3 H143718 0.617 0.611 1.443 -1.6521 0.0114 0.3617 + 7053TIP3 H243719 0.652 0.539 1.572 2.3111 0.5656 -0.2553 + 7054TIP3 OH243720 2.685 2.397 9.502 0.1059 0.5592 -0.0316 + 7054TIP3 H143721 2.712 2.310 9.533 -0.0521 0.3053 -0.5909 + 7054TIP3 H243722 2.657 2.382 9.412 -2.1528 0.7462 0.5752 + 7055TIP3 OH243723 3.614 7.261 1.774 0.3690 -0.8730 -0.2238 + 7055TIP3 H143724 3.565 7.258 1.857 -0.9011 0.8094 -0.8414 + 7055TIP3 H243725 3.622 7.170 1.748 1.2493 -1.4989 1.9862 + 7056TIP3 OH243726 0.650 6.222 0.493 0.3380 0.2066 0.1116 + 7056TIP3 H143727 0.633 6.151 0.431 -1.6325 1.1432 -0.5299 + 7056TIP3 H243728 0.663 6.300 0.438 1.2910 0.5652 0.8181 + 7057TIP3 OH243729 0.044 1.565 8.067 0.1150 0.5761 0.1668 + 7057TIP3 H143730 -0.008 1.597 7.993 0.3889 0.0378 -0.2606 + 7057TIP3 H243731 0.121 1.621 8.068 0.2981 0.3362 -0.2022 + 7058TIP3 OH243732 2.202 5.915 7.410 0.1197 0.0858 0.2033 + 7058TIP3 H143733 2.162 5.961 7.484 -0.5397 -1.4079 0.8249 + 7058TIP3 H243734 2.276 5.869 7.448 -0.8314 -1.5260 0.1864 + 7059TIP3 OH243735 1.682 1.048 8.070 0.2145 0.0812 0.0758 + 7059TIP3 H143736 1.767 1.011 8.049 1.1920 1.8204 0.7376 + 7059TIP3 H243737 1.702 1.123 8.126 -1.7787 0.3354 0.5185 + 7060TIP3 OH243738 1.541 5.945 8.790 -0.1326 -0.1834 -0.5072 + 7060TIP3 H143739 1.474 6.005 8.757 -0.5788 -0.6600 -0.4989 + 7060TIP3 H243740 1.619 5.966 8.740 -0.1157 0.7913 -0.1010 + 7061TIP3 OH243741 6.042 4.520 1.423 -0.0502 0.5980 0.5317 + 7061TIP3 H143742 6.112 4.469 1.462 1.3737 1.5021 -0.7077 + 7061TIP3 H243743 5.984 4.543 1.496 0.6025 -0.6849 1.4780 + 7062TIP3 OH243744 4.693 6.812 9.668 0.2644 -0.2233 -0.1805 + 7062TIP3 H143745 4.646 6.849 9.743 0.2434 0.3560 -0.4701 + 7062TIP3 H243746 4.775 6.778 9.705 -0.6318 -1.8162 0.4353 + 7063TIP3 OH243747 3.387 1.052 10.046 0.0325 -0.0143 0.2041 + 7063TIP3 H143748 3.341 1.115 10.101 2.3608 0.4036 1.8014 + 7063TIP3 H243749 3.325 0.979 10.038 -3.1531 2.6184 -2.5055 + 7064TIP3 OH243750 7.042 0.038 2.852 -0.3205 -0.4316 0.0812 + 7064TIP3 H143751 6.963 -0.001 2.814 1.1140 -0.2541 -3.5515 + 7064TIP3 H243752 7.092 -0.037 2.884 0.1550 -1.1972 -2.2248 + 7065TIP3 OH243753 1.594 6.108 0.685 0.4225 -0.0484 -0.4747 + 7065TIP3 H143754 1.660 6.075 0.625 1.3428 2.5486 -1.0187 + 7065TIP3 H243755 1.518 6.050 0.672 1.5107 -1.1808 -2.1340 + 7066TIP3 OH243756 3.399 6.812 1.735 0.0233 0.9676 0.1299 + 7066TIP3 H143757 3.359 6.787 1.651 0.4490 0.5358 0.0514 + 7066TIP3 H243758 3.328 6.804 1.798 -0.7654 2.8942 -0.4197 + 7067TIP3 OH243759 7.541 2.950 2.094 -0.3026 -0.0714 0.4063 + 7067TIP3 H143760 7.542 2.931 2.188 -0.9353 -1.8201 0.1035 + 7067TIP3 H243761 7.629 2.929 2.064 -0.1814 0.2127 0.5667 + 7068TIP3 OH243762 6.249 6.964 1.026 -0.2513 0.1365 -0.5055 + 7068TIP3 H143763 6.306 6.935 0.955 -0.7675 -0.2160 -0.7851 + 7068TIP3 H243764 6.237 6.886 1.081 -1.2570 -0.0807 -0.9965 + 7069TIP3 OH243765 2.551 7.343 1.473 0.3367 -0.0860 0.3974 + 7069TIP3 H143766 2.571 7.264 1.524 -1.3579 0.2034 1.6137 + 7069TIP3 H243767 2.632 7.394 1.475 0.7657 -0.7669 1.5961 + 7070TIP3 OH243768 6.237 6.132 8.972 0.0340 0.1630 0.0688 + 7070TIP3 H143769 6.211 6.052 8.926 -1.1960 0.5903 -0.0109 + 7070TIP3 H243770 6.220 6.202 8.909 -0.4183 0.6295 0.6993 + 7071TIP3 OH243771 1.097 4.149 7.629 0.3254 0.3734 -0.1672 + 7071TIP3 H143772 1.129 4.162 7.540 0.1306 1.1590 -0.1241 + 7071TIP3 H243773 1.017 4.201 7.634 0.9992 1.3680 0.8461 + 7072TIP3 OH243774 4.741 5.291 9.860 0.3137 -0.2958 -0.0039 + 7072TIP3 H143775 4.648 5.312 9.857 0.3501 -0.2764 -1.2275 + 7072TIP3 H243776 4.781 5.365 9.906 -0.4115 -0.8776 1.6420 + 7073TIP3 OH243777 4.272 1.744 8.498 -0.3220 -0.4429 0.2292 + 7073TIP3 H143778 4.367 1.753 8.493 -0.4280 0.2039 -0.9553 + 7073TIP3 H243779 4.254 1.655 8.467 -0.0529 -0.9044 1.3545 + 7074TIP3 OH243780 5.691 0.668 1.690 0.7202 0.2778 0.1975 + 7074TIP3 H143781 5.609 0.687 1.735 -0.2921 -0.7914 -1.1286 + 7074TIP3 H243782 5.758 0.709 1.745 -0.8033 2.6410 0.4293 + 7075TIP3 OH243783 0.739 5.613 7.662 0.3142 0.7453 0.2114 + 7075TIP3 H143784 0.714 5.521 7.673 1.8919 0.4726 2.0507 + 7075TIP3 H243785 0.700 5.639 7.579 -1.0400 -1.2810 0.1465 + 7076TIP3 OH243786 4.996 5.841 0.250 -0.3032 -0.1597 -0.2103 + 7076TIP3 H143787 4.914 5.841 0.200 -0.9961 -2.0794 0.8527 + 7076TIP3 H243788 4.968 5.842 0.342 0.9379 1.4901 0.2054 + 7077TIP3 OH243789 7.318 6.081 0.533 0.5579 0.1332 -0.5476 + 7077TIP3 H143790 7.270 6.010 0.576 -0.2029 1.3931 0.7881 + 7077TIP3 H243791 7.402 6.043 0.510 -0.8852 -2.0601 -2.6566 + 7078TIP3 OH243792 2.350 6.395 0.732 -0.5047 -0.2665 -0.2085 + 7078TIP3 H143793 2.294 6.322 0.759 -1.3182 1.0608 2.0470 + 7078TIP3 H243794 2.293 6.449 0.677 -0.9112 0.1787 0.6269 + 7079TIP3 OH243795 5.801 7.011 2.118 -0.3301 0.2694 0.5637 + 7079TIP3 H143796 5.762 7.075 2.059 1.7717 0.6569 -0.5093 + 7079TIP3 H243797 5.759 6.928 2.096 -2.5507 1.0645 1.4609 + 7080TIP3 OH243798 6.828 4.817 2.419 -0.2268 0.1704 -0.2917 + 7080TIP3 H143799 6.872 4.807 2.503 -0.8609 -2.0145 -0.1578 + 7080TIP3 H243800 6.736 4.827 2.440 -0.4593 -0.9119 -0.6972 + 7081TIP3 OH243801 1.396 2.822 8.627 0.1761 -0.1757 0.0104 + 7081TIP3 H143802 1.302 2.834 8.619 -0.0013 -1.4067 0.0768 + 7081TIP3 H243803 1.411 2.819 8.722 0.0543 -1.5119 0.0023 + 7082TIP3 OH243804 5.422 2.489 8.446 0.1327 0.6988 0.0229 + 7082TIP3 H143805 5.498 2.545 8.459 0.3545 0.1809 1.0759 + 7082TIP3 H243806 5.348 2.549 8.435 0.8944 1.2539 -2.7802 + 7083TIP3 OH243807 2.909 6.869 3.219 0.0870 -0.1011 0.0278 + 7083TIP3 H143808 2.910 6.945 3.161 -0.0152 -0.3878 -0.3550 + 7083TIP3 H243809 2.830 6.880 3.272 -0.6054 -0.5620 -0.8759 + 7084TIP3 OH243810 2.015 2.129 2.993 0.9990 0.5700 0.1266 + 7084TIP3 H143811 2.060 2.213 2.983 0.1439 0.9465 -0.6300 + 7084TIP3 H243812 2.009 2.117 3.088 1.0139 1.4234 0.2440 + 7085TIP3 OH243813 0.808 1.034 9.084 -0.1076 0.2650 0.6474 + 7085TIP3 H143814 0.773 1.078 9.007 0.2909 0.6509 0.6844 + 7085TIP3 H243815 0.738 0.975 9.111 -0.7259 1.0153 0.7186 + 7086TIP3 OH243816 3.073 4.739 9.033 -0.1403 -0.0143 0.2069 + 7086TIP3 H143817 3.053 4.786 8.952 -1.7797 0.9527 1.1301 + 7086TIP3 H243818 3.044 4.649 9.016 1.6144 -0.4150 -1.0255 + 7087TIP3 OH243819 0.015 2.889 9.930 -0.5873 -0.1792 0.2790 + 7087TIP3 H143820 -0.054 2.831 9.898 -1.5099 1.4099 -0.7633 + 7087TIP3 H243821 0.075 2.831 9.978 -1.1039 -2.0855 -1.2361 + 7088TIP3 OH243822 2.776 7.334 2.859 -0.4966 0.5200 -0.2167 + 7088TIP3 H143823 2.826 7.403 2.816 -0.2297 1.5869 1.6527 + 7088TIP3 H243824 2.696 7.378 2.888 -0.3202 0.0781 1.0163 + 7089TIP3 OH243825 4.275 6.568 9.303 -0.0313 0.4726 -0.0139 + 7089TIP3 H143826 4.232 6.563 9.388 -1.8956 1.9002 -0.8076 + 7089TIP3 H243827 4.318 6.653 9.303 -0.1324 0.5288 -0.5234 + 7090TIP3 OH243828 0.553 5.882 1.021 0.1001 -0.5369 -0.1783 + 7090TIP3 H143829 0.504 5.964 1.025 1.2425 0.2118 -0.9951 + 7090TIP3 H243830 0.514 5.828 1.089 0.7126 1.4484 1.8645 + 7091TIP3 OH243831 4.908 0.388 1.888 -0.2109 -0.1986 0.4375 + 7091TIP3 H143832 4.951 0.368 1.805 -0.6004 -0.4623 0.2971 + 7091TIP3 H243833 4.817 0.407 1.864 0.0105 1.2141 0.6203 + 7092TIP3 OH243834 4.642 5.790 7.981 -0.4068 -0.5258 -0.3943 + 7092TIP3 H143835 4.637 5.704 8.023 0.4137 -0.0107 0.8029 + 7092TIP3 H243836 4.576 5.786 7.912 -1.2914 -1.6750 0.4665 + 7093TIP3 OH243837 4.631 0.140 9.252 0.7966 -0.2550 -0.3047 + 7093TIP3 H143838 4.592 0.081 9.316 -0.9012 0.1662 -0.8993 + 7093TIP3 H243839 4.566 0.209 9.240 2.5154 1.4913 -0.0125 + 7094TIP3 OH243840 5.834 1.744 8.328 -0.2879 0.0304 0.3400 + 7094TIP3 H143841 5.923 1.715 8.350 -0.0174 -0.0748 -0.8630 + 7094TIP3 H243842 5.807 1.688 8.255 -0.6577 1.2418 -0.4805 + 7095TIP3 OH243843 6.589 3.306 7.540 -0.4552 -0.6211 -0.6390 + 7095TIP3 H143844 6.500 3.288 7.509 -0.4387 0.6048 -1.4578 + 7095TIP3 H243845 6.611 3.230 7.594 -3.0751 0.2809 1.9650 + 7096TIP3 OH243846 2.074 0.781 7.776 0.4825 0.3025 0.1056 + 7096TIP3 H143847 1.981 0.771 7.797 0.9486 1.0196 2.9638 + 7096TIP3 H243848 2.082 0.869 7.741 0.2019 0.6623 0.9175 + 7097TIP3 OH243849 2.574 4.306 7.791 -0.4765 -0.3252 0.4551 + 7097TIP3 H143850 2.589 4.234 7.728 0.2910 -0.2531 0.5399 + 7097TIP3 H243851 2.501 4.355 7.754 -0.7453 -0.9146 0.1804 + 7098TIP3 OH243852 5.592 4.668 3.194 -0.0964 0.8735 0.0832 + 7098TIP3 H143853 5.629 4.585 3.222 1.5259 1.0778 -1.2998 + 7098TIP3 H243854 5.500 4.664 3.221 0.5138 -0.3398 2.1637 + 7099TIP3 OH243855 1.110 2.291 0.217 0.4356 -0.3226 0.5453 + 7099TIP3 H143856 1.108 2.280 0.312 0.0261 1.0999 0.7262 + 7099TIP3 H243857 1.153 2.375 0.203 0.1248 -0.3189 -0.5188 + 7100TIP3 OH243858 5.410 2.000 2.277 0.1206 -0.4245 -0.0592 + 7100TIP3 H143859 5.367 2.070 2.326 -2.3411 -2.8938 1.6027 + 7100TIP3 H243860 5.392 2.021 2.185 -0.8974 0.9010 0.4062 + 7101TIP3 OH243861 3.267 3.441 2.317 0.2902 0.0888 0.1602 + 7101TIP3 H143862 3.268 3.347 2.338 -2.4940 0.1709 1.0399 + 7101TIP3 H243863 3.241 3.484 2.398 0.1941 1.5063 -0.5896 + 7102TIP3 OH243864 0.689 7.254 0.700 -0.5666 0.4504 0.0104 + 7102TIP3 H143865 0.729 7.189 0.758 -1.8198 1.1441 1.7408 + 7102TIP3 H243866 0.595 7.234 0.703 -0.9091 1.9836 0.1186 + 7103TIP3 OH243867 3.179 5.352 0.789 -0.5088 0.3875 -0.7329 + 7103TIP3 H143868 3.135 5.383 0.710 -0.8427 -0.6374 -0.9653 + 7103TIP3 H243869 3.250 5.415 0.803 -1.9090 2.0060 -0.4442 + 7104TIP3 OH243870 2.285 7.394 7.476 0.8807 -0.2709 -0.2157 + 7104TIP3 H143871 2.311 7.376 7.567 -0.2414 3.3305 0.9791 + 7104TIP3 H243872 2.348 7.459 7.445 0.2343 -0.1842 -1.4134 + 7105TIP3 OH243873 4.977 5.352 2.954 -0.3651 0.0859 0.4354 + 7105TIP3 H143874 5.024 5.434 2.937 1.2527 -1.0715 -1.2204 + 7105TIP3 H243875 4.903 5.377 3.008 1.2012 2.3303 1.7348 + 7106TIP3 OH243876 5.966 0.994 9.440 -0.4365 0.1604 0.0865 + 7106TIP3 H143877 5.931 0.922 9.387 3.0045 -1.3362 -0.4456 + 7106TIP3 H243878 5.998 0.953 9.520 3.4304 0.5168 -1.0576 + 7107TIP3 OH243879 7.383 1.049 7.005 0.4114 -0.5771 0.4616 + 7107TIP3 H143880 7.314 0.988 6.978 -0.5895 0.5282 0.4358 + 7107TIP3 H243881 7.373 1.056 7.100 -0.4420 0.6156 0.3168 + 7108TIP3 OH243882 2.931 4.530 0.349 -0.4898 0.4378 0.1647 + 7108TIP3 H143883 3.024 4.513 0.337 -1.0081 -3.0802 0.3160 + 7108TIP3 H243884 2.896 4.540 0.261 -0.1598 0.8467 0.0741 + 7109TIP3 OH243885 6.119 0.609 1.724 -0.0177 0.5011 -0.2861 + 7109TIP3 H143886 6.055 0.637 1.789 1.9744 1.1951 1.5051 + 7109TIP3 H243887 6.196 0.585 1.776 1.2373 -0.1681 -2.3462 + 7110TIP3 OH243888 0.377 5.142 2.055 -0.3170 0.1587 0.3251 + 7110TIP3 H143889 0.395 5.056 2.092 -1.7424 -0.2124 0.2205 + 7110TIP3 H243890 0.283 5.153 2.065 -0.3589 1.1249 -0.9043 + 7111TIP3 OH243891 2.612 7.020 1.051 0.2859 0.5575 -0.4509 + 7111TIP3 H143892 2.547 7.022 0.981 -0.8812 2.3661 0.6041 + 7111TIP3 H243893 2.644 7.111 1.056 1.2331 0.1896 0.5707 + 7112TIP3 OH243894 3.415 6.929 8.255 -0.0335 -0.1198 0.0775 + 7112TIP3 H143895 3.390 6.839 8.234 -1.7147 0.0934 0.9828 + 7112TIP3 H243896 3.344 6.961 8.311 0.5554 1.7498 -0.1767 + 7113TIP3 OH243897 6.075 1.059 8.303 0.1442 -0.0656 0.0171 + 7113TIP3 H143898 6.119 1.046 8.219 -0.6294 -0.0549 -0.3983 + 7113TIP3 H243899 6.028 1.142 8.293 -1.2288 -0.8349 -0.1121 + 7114TIP3 OH243900 3.526 0.188 0.481 0.0401 0.1723 0.2332 + 7114TIP3 H143901 3.547 0.135 0.404 0.6135 2.0143 -0.9529 + 7114TIP3 H243902 3.430 0.189 0.485 0.0190 -0.8433 0.2299 + 7115TIP3 OH243903 5.659 5.674 0.037 -0.3028 -0.2505 0.3337 + 7115TIP3 H143904 5.736 5.660 -0.017 -1.5544 -1.1332 -1.3290 + 7115TIP3 H243905 5.608 5.740 -0.009 -1.1217 -0.5767 0.7377 + 7116TIP3 OH243906 1.672 3.229 9.749 -0.2523 0.2436 0.4381 + 7116TIP3 H143907 1.735 3.266 9.812 0.2962 -0.2837 0.2188 + 7116TIP3 H243908 1.719 3.231 9.665 -0.0862 -1.2072 0.4762 + 7117TIP3 OH243909 3.557 2.142 7.336 -0.6348 -0.1428 -1.0386 + 7117TIP3 H143910 3.471 2.145 7.377 -0.1410 -2.0418 0.2841 + 7117TIP3 H243911 3.596 2.227 7.356 -1.7305 0.2628 -0.5750 + 7118TIP3 OH243912 4.115 2.107 9.733 -0.2057 0.3039 -0.4062 + 7118TIP3 H143913 4.105 2.154 9.651 -0.1843 2.5925 0.8136 + 7118TIP3 H243914 4.203 2.130 9.764 -0.1798 -0.5766 0.2160 + 7119TIP3 OH243915 3.622 0.207 1.997 0.2501 -0.5260 0.4201 + 7119TIP3 H143916 3.632 0.197 1.903 1.9332 -1.0775 0.6217 + 7119TIP3 H243917 3.609 0.117 2.029 0.9555 -0.4944 0.8184 + 7120TIP3 OH243918 2.303 3.052 3.262 0.1438 0.2457 0.4386 + 7120TIP3 H143919 2.267 2.975 3.304 0.7119 0.4695 1.3750 + 7120TIP3 H243920 2.333 3.022 3.176 -0.2782 -0.4084 0.5204 + 7121TIP3 OH243921 7.465 5.247 8.063 -0.5349 0.1547 -0.1698 + 7121TIP3 H143922 7.430 5.160 8.086 -0.2231 -0.1576 -0.8450 + 7121TIP3 H243923 7.387 5.301 8.049 -0.7435 -0.2433 -0.5666 + 7122TIP3 OH243924 5.635 1.811 9.625 -0.1895 0.1320 0.8229 + 7122TIP3 H143925 5.675 1.894 9.650 0.0598 0.2968 -0.0830 + 7122TIP3 H243926 5.689 1.779 9.552 -1.1951 -0.0620 0.1382 + 7123TIP3 OH243927 1.820 7.272 0.840 0.3532 -0.2576 0.6106 + 7123TIP3 H143928 1.762 7.345 0.816 1.0248 0.0575 -0.0852 + 7123TIP3 H243929 1.774 7.229 0.912 -2.0109 -1.5787 -1.5199 + 7124TIP3 OH243930 7.498 4.491 2.456 0.1748 -0.5498 0.1589 + 7124TIP3 H143931 7.440 4.543 2.401 2.3055 1.2427 -0.5734 + 7124TIP3 H243932 7.561 4.453 2.396 1.2858 -0.3138 1.1255 + 7125TIP3 OH243933 1.110 0.549 0.430 -0.1357 0.1825 0.1367 + 7125TIP3 H143934 1.162 0.616 0.386 0.2800 0.6234 1.2455 + 7125TIP3 H243935 1.137 0.467 0.390 0.4513 0.5405 -0.2174 + 7126TIP3 OH243936 6.488 6.705 2.264 -0.0744 0.8050 0.4822 + 7126TIP3 H143937 6.563 6.664 2.307 0.2518 0.7121 -0.1574 + 7126TIP3 H243938 6.473 6.785 2.314 1.0752 1.3278 0.0401 + 7127TIP3 OH243939 3.178 4.936 7.656 -0.4076 -0.3020 -0.0372 + 7127TIP3 H143940 3.203 4.995 7.585 -0.0008 -0.9726 -0.4682 + 7127TIP3 H243941 3.165 4.851 7.613 1.3966 -1.1010 0.8781 + 7128TIP3 OH243942 5.925 1.644 2.009 0.6196 -0.0916 0.6303 + 7128TIP3 H143943 5.915 1.551 1.990 1.1592 0.0618 -0.4953 + 7128TIP3 H243944 5.893 1.688 1.931 0.1581 0.6820 1.2423 + 7129TIP3 OH243945 1.900 5.773 8.411 -0.5928 0.5960 -0.3390 + 7129TIP3 H143946 1.957 5.849 8.418 -0.3381 0.3678 0.0995 + 7129TIP3 H243947 1.850 5.788 8.331 1.3413 -0.0656 -1.7330 + 7130TIP3 OH243948 2.296 5.742 8.834 0.3984 0.1747 0.0645 + 7130TIP3 H143949 2.313 5.648 8.829 -0.8622 -0.3516 3.0038 + 7130TIP3 H243950 2.237 5.760 8.761 1.6834 -1.0143 -1.3116 + 7131TIP3 OH243951 4.085 5.386 1.804 -0.0282 -0.3576 -0.1413 + 7131TIP3 H143952 4.023 5.402 1.733 1.9928 1.0068 -1.6876 + 7131TIP3 H243953 4.082 5.466 1.856 1.0334 0.0876 -0.7354 + 7132TIP3 OH243954 1.191 2.653 1.131 -0.5872 -0.1433 0.1340 + 7132TIP3 H143955 1.186 2.620 1.041 -1.4225 0.9746 -0.2595 + 7132TIP3 H243956 1.240 2.587 1.178 1.4052 0.0344 -1.5195 + 7133TIP3 OH243957 0.009 5.653 7.123 0.0389 -0.3239 -0.0950 + 7133TIP3 H143958 0.065 5.587 7.081 -0.0132 0.5813 -1.6852 + 7133TIP3 H243959 -0.062 5.603 7.163 -0.5715 -1.2204 -2.1377 + 7134TIP3 OH243960 1.411 0.522 7.594 -0.2486 0.1694 0.0595 + 7134TIP3 H143961 1.377 0.448 7.544 -1.1023 0.5699 0.0356 + 7134TIP3 H243962 1.338 0.584 7.598 0.0629 0.4926 1.1106 + 7135TIP3 OH243963 0.534 3.728 1.531 -0.2935 -0.5254 -0.8575 + 7135TIP3 H143964 0.444 3.725 1.563 -0.8385 2.4647 -1.7507 + 7135TIP3 H243965 0.587 3.729 1.611 -1.0843 -1.4192 -0.2983 + 7136TIP3 OH243966 1.020 6.625 8.005 -0.7928 -0.2020 0.2661 + 7136TIP3 H143967 0.992 6.549 7.955 1.0628 0.2385 -1.5852 + 7136TIP3 H243968 1.098 6.595 8.052 -1.4724 -0.0993 1.4951 + 7137TIP3 OH243969 6.476 5.612 7.151 0.1245 0.3405 -0.3046 + 7137TIP3 H143970 6.436 5.691 7.115 1.8349 0.9203 -1.0312 + 7137TIP3 H243971 6.537 5.582 7.084 -2.2024 -3.0996 -1.1739 + 7138TIP3 OH243972 6.234 6.572 2.266 -0.6853 -0.1859 0.1336 + 7138TIP3 H143973 6.168 6.617 2.318 -0.4748 1.3992 -0.9008 + 7138TIP3 H243974 6.272 6.641 2.212 -0.4679 -1.6458 -1.6501 + 7139TIP3 OH243975 5.776 1.130 7.354 0.4627 0.1152 0.4217 + 7139TIP3 H143976 5.689 1.127 7.393 -1.1784 0.2295 -2.9252 + 7139TIP3 H243977 5.786 1.221 7.324 1.8300 0.1338 0.8426 + 7140TIP3 OH243978 3.301 7.056 8.683 0.0804 0.0375 -0.2552 + 7140TIP3 H143979 3.341 7.083 8.600 0.6717 -0.4222 -0.1346 + 7140TIP3 H243980 3.376 7.039 8.741 -0.2578 -1.3865 -0.1888 + 7141TIP3 OH243981 5.691 6.950 8.716 -0.2055 -0.0197 -0.0786 + 7141TIP3 H143982 5.603 6.975 8.686 -0.3730 0.5815 0.8720 + 7141TIP3 H243983 5.709 6.868 8.670 -1.4587 -0.4019 0.0596 + 7142TIP3 OH243984 2.682 4.076 0.720 1.3008 -0.0819 -0.0836 + 7142TIP3 H143985 2.738 4.041 0.789 -0.1142 -1.0820 0.6316 + 7142TIP3 H243986 2.626 4.140 0.765 -0.0877 -1.2284 -0.1004 + 7143TIP3 OH243987 6.981 5.657 0.355 0.7000 0.1063 0.8538 + 7143TIP3 H143988 6.954 5.576 0.399 -0.5487 -1.3007 -2.1994 + 7143TIP3 H243989 6.899 5.706 0.344 1.0050 0.4988 0.2964 + 7144TIP3 OH243990 1.071 5.255 1.806 0.3324 -0.7126 -0.8812 + 7144TIP3 H143991 1.030 5.306 1.737 -0.6436 -2.5069 -1.6840 + 7144TIP3 H243992 1.156 5.297 1.820 0.0082 0.4604 -2.2524 + 7145TIP3 OH243993 2.881 2.906 1.524 -0.2372 0.2649 0.2310 + 7145TIP3 H143994 2.810 2.967 1.504 -2.8292 -2.2783 1.0029 + 7145TIP3 H243995 2.900 2.862 1.441 -0.1750 0.3431 0.2038 + 7146TIP3 OH243996 1.060 1.441 8.987 0.1662 -0.3701 -0.3862 + 7146TIP3 H143997 1.015 1.504 9.043 -0.5855 -0.5309 -0.7946 + 7146TIP3 H243998 1.055 1.359 9.036 -3.2156 -1.2639 -1.9123 + 7147TIP3 OH243999 4.811 5.487 9.328 -0.0160 -0.0729 -0.3124 + 7147TIP3 H144000 4.732 5.460 9.374 0.3623 -1.5450 -0.4761 + 7147TIP3 H244001 4.804 5.447 9.242 0.5093 0.4972 -0.6306 + 7148TIP3 OH244002 1.412 2.367 0.246 0.2660 0.5776 -0.0986 + 7148TIP3 H144003 1.456 2.351 0.163 2.3213 0.0915 1.0065 + 7148TIP3 H244004 1.439 2.455 0.271 0.5127 0.3263 0.5398 + 7149TIP3 OH244005 5.170 7.438 7.072 -0.0727 -0.3021 -0.0536 + 7149TIP3 H144006 5.110 7.367 7.095 0.5266 -0.4360 1.1541 + 7149TIP3 H244007 5.245 7.426 7.129 0.4424 0.7741 -0.4709 + 7150TIP3 OH244008 2.950 0.811 8.705 0.3696 0.2415 -0.1132 + 7150TIP3 H144009 2.904 0.732 8.678 -1.3976 1.2369 -0.1440 + 7150TIP3 H244010 2.960 0.802 8.800 -0.8157 0.4589 0.0433 + 7151TIP3 OH244011 0.976 2.184 9.932 -0.0104 -0.3827 0.1707 + 7151TIP3 H144012 0.896 2.210 9.885 0.2680 -0.7557 -0.5279 + 7151TIP3 H244013 0.974 2.088 9.930 0.1321 -0.4021 0.7197 + 7152TIP3 OH244014 5.416 6.389 9.896 -0.5497 -0.1400 -0.0335 + 7152TIP3 H144015 5.323 6.411 9.891 -0.9249 -1.8421 -1.9393 + 7152TIP3 H244016 5.423 6.305 9.850 2.1033 0.4832 -0.9406 + 7153TIP3 OH244017 2.511 1.965 8.185 0.1217 -0.3860 -0.3912 + 7153TIP3 H144018 2.493 1.871 8.186 -3.1892 0.1256 -1.6273 + 7153TIP3 H244019 2.468 1.999 8.263 1.1442 0.1773 -0.0506 + 7154TIP3 OH244020 7.490 5.230 7.702 0.4371 0.0612 0.1014 + 7154TIP3 H144021 7.400 5.203 7.719 0.2279 0.1820 -0.7822 + 7154TIP3 H244022 7.488 5.325 7.709 0.1546 0.1917 -1.3734 + 7155TIP3 OH244023 6.850 4.160 9.930 0.0498 0.0223 0.4210 + 7155TIP3 H144024 6.919 4.217 9.898 -1.2517 0.4044 -1.8851 + 7155TIP3 H244025 6.864 4.157 10.025 1.5655 2.2471 0.3409 + 7156TIP3 OH244026 5.639 3.755 0.565 0.1857 0.1679 -0.7795 + 7156TIP3 H144027 5.676 3.791 0.645 1.6389 -1.4826 -0.6456 + 7156TIP3 H244028 5.545 3.745 0.584 0.2952 0.9543 0.2412 + 7157TIP3 OH244029 6.182 2.097 8.940 -0.4118 -0.3809 0.1019 + 7157TIP3 H144030 6.182 2.016 8.889 -0.1232 0.9342 -2.1512 + 7157TIP3 H244031 6.091 2.112 8.963 -0.6119 -0.8172 -0.4000 + 7158TIP3 OH244032 0.641 2.378 7.895 -0.3159 -0.0267 -0.4665 + 7158TIP3 H144033 0.680 2.315 7.957 1.2693 0.4833 -0.9053 + 7158TIP3 H244034 0.671 2.463 7.926 1.0176 0.1983 -2.2702 + 7159TIP3 OH244035 2.247 7.084 1.703 0.1248 -0.1766 0.0367 + 7159TIP3 H144036 2.301 7.119 1.633 -0.5520 2.6904 0.8233 + 7159TIP3 H244037 2.225 7.160 1.757 -1.5151 -1.8485 1.8987 + 7160TIP3 OH244038 1.423 6.917 1.010 -0.2702 -0.2401 -0.3628 + 7160TIP3 H144039 1.342 6.870 0.990 -0.1199 -0.4020 -0.5904 + 7160TIP3 H244040 1.429 6.915 1.105 -0.6730 0.0045 -0.3287 + 7161TIP3 OH244041 4.689 2.161 2.265 0.1790 -0.3365 -0.3073 + 7161TIP3 H144042 4.652 2.249 2.262 -0.7772 -0.6041 1.9005 + 7161TIP3 H244043 4.628 2.108 2.214 0.2824 0.1098 -0.9050 + 7162TIP3 OH244044 4.975 4.901 8.906 -0.3264 0.1779 0.0738 + 7162TIP3 H144045 4.894 4.942 8.937 0.1223 0.7897 0.4785 + 7162TIP3 H244046 5.039 4.921 8.975 -0.3536 -2.2282 0.8822 + 7163TIP3 OH244047 3.092 2.549 9.153 -0.2340 -0.0514 0.1451 + 7163TIP3 H144048 3.144 2.471 9.134 -0.2036 0.0816 -0.3329 + 7163TIP3 H244049 3.013 2.538 9.100 -0.4474 0.0114 0.4469 + 7164TIP3 OH244050 3.392 3.502 7.171 -0.1638 -0.0241 -0.3601 + 7164TIP3 H144051 3.470 3.555 7.153 -1.1910 1.5769 -0.2928 + 7164TIP3 H244052 3.370 3.521 7.262 -0.5351 -0.6133 -0.3179 + 7165TIP3 OH244053 2.359 5.405 9.224 0.4848 -0.5298 0.1345 + 7165TIP3 H144054 2.345 5.416 9.130 0.4355 0.4709 0.2519 + 7165TIP3 H244055 2.293 5.341 9.250 -1.4970 1.3343 -0.0121 + 7166TIP3 OH244056 5.720 5.860 0.469 0.3623 -0.4181 -0.4144 + 7166TIP3 H144057 5.713 5.955 0.482 0.2775 -0.4013 -0.5814 + 7166TIP3 H244058 5.656 5.822 0.530 1.4676 -0.4452 0.7860 + 7167TIP3 OH244059 3.977 6.490 8.504 0.3785 -0.2354 -0.3892 + 7167TIP3 H144060 3.885 6.466 8.495 0.5114 -1.3572 0.9177 + 7167TIP3 H244061 4.009 6.437 8.577 2.3534 -0.7196 -1.5267 + 7168TIP3 OH244062 0.992 0.081 0.708 -0.6895 0.0241 0.2130 + 7168TIP3 H144063 0.910 0.044 0.675 0.6513 -1.3185 -1.8334 + 7168TIP3 H244064 1.052 0.007 0.712 0.9048 1.2510 0.0331 + 7169TIP3 OH244065 6.235 3.061 7.302 -0.6215 0.3131 -0.2492 + 7169TIP3 H144066 6.310 3.111 7.269 -1.0571 1.6949 0.7637 + 7169TIP3 H244067 6.269 3.014 7.378 -0.8021 1.0838 0.3214 + 7170TIP3 OH244068 5.436 6.961 2.126 0.0283 0.6524 0.2958 + 7170TIP3 H144069 5.523 6.921 2.125 0.0386 0.6729 0.3582 + 7170TIP3 H244070 5.410 6.960 2.218 0.9194 2.6868 0.6302 + 7171TIP3 OH244071 2.566 6.940 8.071 0.5044 0.1061 0.2288 + 7171TIP3 H144072 2.639 6.977 8.021 -1.4712 -0.5473 -3.5101 + 7171TIP3 H244073 2.589 6.849 8.084 -0.2604 -0.6149 -2.6571 + 7172TIP3 OH244074 6.813 7.369 2.277 -0.1717 -0.1738 -0.0154 + 7172TIP3 H144075 6.897 7.410 2.256 -0.5140 -0.3560 -1.9588 + 7172TIP3 H244076 6.747 7.430 2.243 -0.7212 -1.4636 -1.4205 + 7173TIP3 OH244077 2.056 0.045 7.862 -0.1868 -0.1045 -0.9820 + 7173TIP3 H144078 1.967 0.075 7.841 -0.9721 -1.2438 0.5247 + 7173TIP3 H244079 2.091 0.114 7.918 -0.7518 -0.4108 -0.2327 + 7174TIP3 OH244080 0.548 4.964 7.430 -0.1033 -0.2179 0.0106 + 7174TIP3 H144081 0.627 4.991 7.477 -0.6319 -0.8777 1.3153 + 7174TIP3 H244082 0.480 4.960 7.497 -0.9441 -0.9141 -0.8566 + 7175TIP3 OH244083 5.460 3.762 3.411 -0.3526 -0.1297 -0.6266 + 7175TIP3 H144084 5.528 3.816 3.452 -0.0660 -0.9657 0.0548 + 7175TIP3 H244085 5.389 3.823 3.390 0.0706 0.5471 -0.1282 + 7176TIP3 OH244086 0.132 7.516 8.419 -0.3396 -0.0172 -0.3591 + 7176TIP3 H144087 0.090 7.493 8.502 -1.1011 1.5349 -0.2651 + 7176TIP3 H244088 0.064 7.504 8.353 -0.2910 0.4700 -0.5036 + 7177TIP3 OH244089 1.259 4.255 1.365 -0.1168 0.1992 0.7674 + 7177TIP3 H144090 1.228 4.287 1.450 -2.6389 -0.4892 0.2022 + 7177TIP3 H244091 1.237 4.325 1.303 1.5956 0.6461 0.6217 + 7178TIP3 OH244092 5.819 6.524 0.599 -0.0440 -0.0886 0.3003 + 7178TIP3 H144093 5.910 6.509 0.623 -0.0008 -0.8102 -0.2630 + 7178TIP3 H244094 5.800 6.613 0.628 1.0708 0.3468 -0.2770 + 7179TIP3 OH244095 1.940 2.426 8.196 0.3836 0.6237 -0.1563 + 7179TIP3 H144096 2.031 2.448 8.217 1.5042 -3.5744 0.3077 + 7179TIP3 H244097 1.892 2.441 8.277 0.8359 1.8593 -0.0957 + 7180TIP3 OH244098 7.428 1.131 9.203 0.4176 0.4176 -0.1128 + 7180TIP3 H144099 7.335 1.155 9.204 0.5792 1.0224 0.3320 + 7180TIP3 H244100 7.472 1.208 9.167 0.6681 -0.1853 -1.1696 + 7181TIP3 OH244101 7.219 6.969 7.410 -0.2633 -0.0057 0.3337 + 7181TIP3 H144102 7.280 6.960 7.336 -1.6176 -0.3632 -0.7802 + 7181TIP3 H244103 7.208 7.064 7.420 1.4629 0.1312 1.4333 + 7182TIP3 OH244104 4.578 1.558 8.930 0.5309 -0.0565 0.2297 + 7182TIP3 H144105 4.552 1.486 8.872 0.7365 0.0692 -0.0228 + 7182TIP3 H244106 4.510 1.624 8.918 0.9954 0.3057 -0.4916 + 7183TIP3 OH244107 3.241 0.151 0.495 -0.5061 -0.1708 0.4864 + 7183TIP3 H144108 3.229 0.194 0.410 -3.6839 0.1203 0.9368 + 7183TIP3 H244109 3.239 0.057 0.474 -0.7475 -0.1010 0.1882 + 7184TIP3 OH244110 4.216 7.475 6.804 0.6596 0.3190 -0.3282 + 7184TIP3 H144111 4.275 7.470 6.879 0.8109 0.4307 -0.4404 + 7184TIP3 H244112 4.260 7.533 6.742 1.0577 -0.6615 -0.9783 + 7185TIP3 OH244113 6.667 4.813 8.423 0.3308 -0.4256 -0.1325 + 7185TIP3 H144114 6.697 4.748 8.487 1.2612 -0.7835 -0.8964 + 7185TIP3 H244115 6.641 4.889 8.475 0.9590 -0.7496 0.6724 + 7186TIP3 OH244116 2.200 3.291 3.319 0.9194 0.1857 0.0288 + 7186TIP3 H144117 2.246 3.208 3.309 1.5379 0.4995 0.1536 + 7186TIP3 H244118 2.111 3.274 3.289 1.0434 -0.5162 0.0505 + 7187TIP3 OH244119 0.955 3.396 9.420 -0.1019 -0.1593 -0.1374 + 7187TIP3 H144120 0.891 3.325 9.431 -1.3705 0.9281 -0.2637 + 7187TIP3 H244121 1.020 3.380 9.489 -0.0693 -1.7162 -0.4791 + 7188TIP3 OH244122 3.366 3.394 9.535 0.1704 0.2553 -0.3467 + 7188TIP3 H144123 3.403 3.373 9.449 1.1139 0.8296 -0.0964 + 7188TIP3 H244124 3.430 3.360 9.597 -0.5435 -0.2215 0.1370 + 7189TIP3 OH244125 6.234 0.473 0.227 0.7292 -0.1437 -0.5145 + 7189TIP3 H144126 6.258 0.411 0.296 -1.2032 0.5410 0.8593 + 7189TIP3 H244127 6.253 0.559 0.264 0.9593 0.1893 -1.3872 + 7190TIP3 OH244128 6.355 4.732 2.309 -0.1306 -0.1915 -0.4958 + 7190TIP3 H144129 6.305 4.759 2.232 -1.5781 -0.1114 0.4162 + 7190TIP3 H244130 6.288 4.713 2.375 1.0249 -1.3463 0.3976 + 7191TIP3 OH244131 4.929 3.967 8.894 -0.0042 -0.0871 -0.0271 + 7191TIP3 H144132 4.901 4.030 8.961 -0.9670 -0.5117 -0.0103 + 7191TIP3 H244133 4.850 3.916 8.876 0.5250 -0.6611 -0.7311 + 7192TIP3 OH244134 1.731 1.868 9.325 -0.0982 0.9614 -0.1907 + 7192TIP3 H144135 1.645 1.887 9.287 -0.3480 4.2558 1.6306 + 7192TIP3 H244136 1.742 1.934 9.393 3.8318 0.5636 -0.2023 + 7193TIP3 OH244137 4.857 6.695 1.131 -0.6219 -0.2907 -0.4174 + 7193TIP3 H144138 4.853 6.632 1.059 -0.4630 -0.6987 -0.0728 + 7193TIP3 H244139 4.939 6.743 1.117 -0.5246 -0.4619 -0.4365 + 7194TIP3 OH244140 2.483 7.388 10.067 -0.6423 0.5189 -0.0015 + 7194TIP3 H144141 2.407 7.343 10.029 -1.7169 1.8132 0.5428 + 7194TIP3 H244142 2.458 7.480 10.070 0.7295 0.8988 0.7348 + 7195TIP3 OH244143 4.342 5.609 1.365 -0.0829 -0.6918 -0.8860 + 7195TIP3 H144144 4.263 5.555 1.368 -0.4519 -0.1374 0.7368 + 7195TIP3 H244145 4.371 5.605 1.274 -1.2295 -1.9767 -1.2282 + 7196TIP3 OH244146 5.286 0.628 9.249 0.0210 -0.5729 -0.7114 + 7196TIP3 H144147 5.224 0.577 9.197 -0.7366 -0.6182 0.2268 + 7196TIP3 H244148 5.329 0.564 9.305 -0.4484 -0.2813 -0.0096 + 7197TIP3 OH244149 0.752 6.972 2.043 -0.1824 -0.3631 -0.3522 + 7197TIP3 H144150 0.825 6.911 2.057 1.2557 1.4564 0.5457 + 7197TIP3 H244151 0.732 7.005 2.131 -3.0411 -1.7663 -0.3703 + 7198TIP3 OH244152 0.942 2.356 2.759 0.4898 -0.8374 -0.3366 + 7198TIP3 H144153 0.894 2.282 2.721 0.4627 -1.1321 0.2719 + 7198TIP3 H244154 1.034 2.335 2.744 0.4582 -0.5161 -1.0440 + 7199TIP3 OH244155 4.421 4.388 9.681 -0.1076 0.2681 0.4220 + 7199TIP3 H144156 4.400 4.478 9.704 0.1057 0.3938 0.1291 + 7199TIP3 H244157 4.459 4.394 9.593 1.4446 0.0899 1.0458 + 7200TIP3 OH244158 2.412 3.377 8.307 -0.0916 -0.3200 -0.5034 + 7200TIP3 H144159 2.472 3.317 8.264 -0.0757 -0.6060 -0.0877 + 7200TIP3 H244160 2.344 3.321 8.344 -0.5849 -0.0096 -0.9070 + 7201TIP3 OH244161 3.798 4.767 1.560 -0.2696 -0.8228 -0.2059 + 7201TIP3 H144162 3.861 4.826 1.519 1.3654 -1.4730 1.2490 + 7201TIP3 H244163 3.812 4.683 1.518 1.2870 -1.4472 1.4202 + 7202TIP3 OH244164 3.113 6.376 8.548 0.2635 -0.1824 -0.1713 + 7202TIP3 H144165 3.080 6.292 8.579 -1.0436 0.3843 0.0751 + 7202TIP3 H244166 3.145 6.420 8.627 -0.5108 0.1638 -0.0416 + 7203TIP3 OH244167 5.326 0.266 0.009 0.1486 0.3223 -0.3436 + 7203TIP3 H144168 5.269 0.193 0.034 -0.6430 0.8072 -0.7076 + 7203TIP3 H244169 5.275 0.344 0.027 1.6015 0.8811 1.5856 + 7204TIP3 OH244170 3.466 3.041 0.329 -0.1595 0.0290 -0.3491 + 7204TIP3 H144171 3.375 3.037 0.301 -0.2153 0.6455 -0.2733 + 7204TIP3 H244172 3.512 3.085 0.257 -0.0708 0.4488 -0.0408 + 7205TIP3 OH244173 6.029 2.580 10.052 0.8002 -0.0916 -0.0285 + 7205TIP3 H144174 5.937 2.569 10.077 0.8378 2.1575 1.3459 + 7205TIP3 H244175 6.073 2.612 10.131 2.3650 0.6970 -1.1412 + 7206TIP3 OH244176 7.494 4.454 0.262 0.2027 0.5027 0.1840 + 7206TIP3 H144177 7.428 4.518 0.287 -1.7932 -0.7105 -1.6611 + 7206TIP3 H244178 7.482 4.382 0.323 -1.4584 -0.4599 -1.2028 + 7207TIP3 OH244179 1.684 7.155 9.127 0.2655 -0.1114 0.0182 + 7207TIP3 H144180 1.767 7.189 9.160 0.1882 0.2144 -0.1221 + 7207TIP3 H244181 1.694 7.153 9.032 -0.5566 1.7348 -0.1414 + 7208TIP3 OH244182 4.836 6.274 9.565 -0.5210 0.7875 0.0858 + 7208TIP3 H144183 4.821 6.203 9.628 1.1526 0.5974 0.2941 + 7208TIP3 H244184 4.751 6.285 9.522 -1.2154 -0.3028 1.1153 + 7209TIP3 OH244185 5.284 3.545 0.355 -0.4508 -0.1669 0.8909 + 7209TIP3 H144186 5.191 3.549 0.378 -0.6428 0.5723 0.0727 + 7209TIP3 H244187 5.301 3.453 0.337 -1.5612 -0.0750 -0.9051 + 7210TIP3 OH244188 2.345 2.252 9.224 -0.6367 -0.4325 -0.0479 + 7210TIP3 H144189 2.406 2.188 9.260 1.5202 0.8516 -1.2092 + 7210TIP3 H244190 2.394 2.335 9.224 -2.7140 0.8812 -0.1903 + 7211TIP3 OH244191 7.363 4.517 7.995 -0.3381 -0.4139 0.7231 + 7211TIP3 H144192 7.451 4.513 8.032 -0.8491 -2.7757 1.8332 + 7211TIP3 H244193 7.370 4.472 7.911 -0.8592 -2.5707 1.7707 + 7212TIP3 OH244194 0.131 4.104 7.414 -0.5403 0.5315 0.2980 + 7212TIP3 H144195 0.072 4.126 7.485 0.1693 0.3730 0.9551 + 7212TIP3 H244196 0.218 4.106 7.454 -0.1045 0.7156 -0.6344 + 7213TIP3 OH244197 2.346 3.775 2.658 0.2340 -0.3661 0.1292 + 7213TIP3 H144198 2.328 3.805 2.569 -0.3060 -2.6768 -0.6138 + 7213TIP3 H244199 2.262 3.778 2.703 0.0614 -1.1761 -0.1141 + 7214TIP3 OH244200 6.294 5.285 1.408 -0.1622 -0.1821 -0.3213 + 7214TIP3 H144201 6.382 5.270 1.441 -0.3915 0.7875 0.8218 + 7214TIP3 H244202 6.304 5.292 1.314 0.4644 -3.4477 -0.5938 + 7215TIP3 OH244203 3.842 2.216 2.032 0.2396 0.4090 0.1925 + 7215TIP3 H144204 3.812 2.216 2.123 -1.4172 0.4754 -0.3157 + 7215TIP3 H244205 3.815 2.131 1.998 -0.3103 0.8830 -0.5798 + 7216TIP3 OH244206 2.354 5.179 8.669 -0.9188 0.6398 -0.0591 + 7216TIP3 H144207 2.369 5.233 8.592 -0.8287 0.6008 -0.0680 + 7216TIP3 H244208 2.324 5.095 8.634 -0.0836 0.3449 -0.0851 + 7217TIP3 OH244209 0.586 0.034 1.518 -0.1413 -0.1085 -0.2780 + 7217TIP3 H144210 0.668 0.058 1.560 -0.3120 0.0055 -0.0083 + 7217TIP3 H244211 0.527 0.107 1.537 0.0018 0.3156 -1.3759 + 7218TIP3 OH244212 0.886 2.518 3.187 0.3101 -0.1299 0.1992 + 7218TIP3 H144213 0.953 2.463 3.228 2.6859 2.9294 0.7086 + 7218TIP3 H244214 0.893 2.602 3.232 -1.1065 1.5557 -2.4983 + 7219TIP3 OH244215 6.297 2.042 7.696 -0.3022 -0.4477 0.7366 + 7219TIP3 H144216 6.324 2.107 7.761 1.1734 0.4491 -0.7047 + 7219TIP3 H244217 6.378 1.997 7.671 -0.7406 -0.4684 -0.7800 + 7220TIP3 OH244218 0.409 4.323 9.831 0.4268 0.7922 -0.3366 + 7220TIP3 H144219 0.378 4.413 9.843 3.0039 1.9575 -1.5318 + 7220TIP3 H244220 0.457 4.303 9.911 -0.0544 0.5380 -0.1146 + 7221TIP3 OH244221 2.776 7.443 9.298 -0.1468 -0.2097 -0.5718 + 7221TIP3 H144222 2.698 7.488 9.266 -1.0850 -2.3572 -1.5108 + 7221TIP3 H244223 2.834 7.441 9.222 0.5758 0.7564 -0.0732 + 7222TIP3 OH244224 6.803 2.419 9.801 0.4251 0.1580 0.1933 + 7222TIP3 H144225 6.782 2.456 9.716 1.6157 0.8561 0.1817 + 7222TIP3 H244226 6.888 2.456 9.823 -0.4462 1.0903 2.3052 + 7223TIP3 OH244227 0.732 5.207 1.410 0.2684 0.0332 0.1960 + 7223TIP3 H144228 0.809 5.175 1.456 0.7677 -0.4125 -0.9268 + 7223TIP3 H244229 0.715 5.293 1.450 -0.7631 -1.2694 2.8582 + 7224TIP3 OH244230 1.449 5.695 1.791 -0.2293 -0.0225 0.0282 + 7224TIP3 H144231 1.434 5.610 1.752 2.8473 0.0807 -1.7184 + 7224TIP3 H244232 1.494 5.676 1.874 -0.1840 -0.0978 -0.0143 + 7225TIP3 OH244233 6.771 1.083 2.323 0.2292 -0.4803 0.6539 + 7225TIP3 H144234 6.850 1.057 2.274 1.1462 -0.7498 2.2166 + 7225TIP3 H244235 6.710 1.011 2.309 1.0246 -1.2594 1.0845 + 7226TIP3 OH244236 3.995 4.295 7.758 0.1203 -0.1016 -0.4543 + 7226TIP3 H144237 4.026 4.218 7.709 -2.5025 -0.5351 -1.5899 + 7226TIP3 H244238 4.001 4.269 7.849 -1.9416 -2.2770 -0.8413 + 7227TIP3 OH244239 2.914 0.639 0.104 0.0933 0.4363 0.1080 + 7227TIP3 H144240 2.867 0.560 0.131 -0.8570 1.4079 1.4391 + 7227TIP3 H244241 2.923 0.631 0.009 -2.5665 0.0650 -0.1811 + 7228TIP3 OH244242 7.123 3.238 1.261 0.2421 -0.2242 0.4459 + 7228TIP3 H144243 7.159 3.237 1.350 1.0789 -1.9848 0.1392 + 7228TIP3 H244244 7.080 3.153 1.252 0.4685 -0.2095 -0.9355 + 7229TIP3 OH244245 5.142 3.425 0.817 0.6262 0.3241 0.8959 + 7229TIP3 H144246 5.089 3.477 0.756 -1.6556 -1.7333 0.9553 + 7229TIP3 H244247 5.206 3.380 0.762 -0.4785 -0.4076 0.1686 + 7230TIP3 OH244248 4.083 3.103 2.969 0.1160 0.2180 -0.3885 + 7230TIP3 H144249 4.120 3.136 3.050 0.7422 -2.8655 0.6932 + 7230TIP3 H244250 4.142 3.032 2.942 -2.3631 -1.6979 -1.1537 + 7231TIP3 OH244251 0.982 6.392 2.053 -0.4467 0.1730 -0.7463 + 7231TIP3 H144252 1.030 6.388 1.970 -1.3328 -0.6553 -1.2474 + 7231TIP3 H244253 1.047 6.420 2.117 -0.0391 2.1559 -1.9392 + 7232TIP3 OH244254 5.646 6.620 3.151 -0.2690 -0.1603 -0.6290 + 7232TIP3 H144255 5.552 6.639 3.155 -0.1495 0.3526 -0.1076 + 7232TIP3 H244256 5.688 6.705 3.163 0.2829 -0.6643 1.2762 + 7233TIP3 OH244257 1.187 3.209 9.856 -0.3160 0.3116 0.2762 + 7233TIP3 H144258 1.167 3.143 9.922 -1.3912 0.0555 -0.2656 + 7233TIP3 H244259 1.275 3.239 9.876 0.3663 -1.6057 0.2779 + 7234TIP3 OH244260 7.408 2.346 2.959 0.0646 -0.6439 0.1489 + 7234TIP3 H144261 7.342 2.309 3.017 -0.4266 -0.5367 -0.3226 + 7234TIP3 H244262 7.454 2.271 2.923 0.7105 -0.6873 1.0607 + 7235TIP3 OH244263 4.814 0.283 2.620 0.5226 0.2665 -0.6243 + 7235TIP3 H144264 4.864 0.204 2.640 0.5560 0.5951 0.6412 + 7235TIP3 H244265 4.862 0.325 2.549 0.1836 -1.1331 -1.7381 + 7236TIP3 OH244266 5.976 1.534 3.101 0.4170 0.2653 -0.4224 + 7236TIP3 H144267 5.905 1.560 3.160 0.9702 -1.7608 1.2405 + 7236TIP3 H244268 5.995 1.443 3.125 1.3061 -0.3436 -3.1356 + 7237TIP3 OH244269 4.546 3.527 9.707 0.4726 -0.0598 0.0444 + 7237TIP3 H144270 4.535 3.432 9.708 -0.1730 0.0159 0.3215 + 7237TIP3 H244271 4.597 3.546 9.786 0.1091 -0.1160 0.2919 + 7238TIP3 OH244272 4.887 0.077 7.683 0.0833 -0.3710 -0.2047 + 7238TIP3 H144273 4.825 0.090 7.755 0.4275 -0.2827 0.0771 + 7238TIP3 H244274 4.963 0.035 7.724 0.3869 -0.0782 -0.4656 + 7239TIP3 OH244275 2.605 5.758 8.960 -0.0187 0.1864 -0.0733 + 7239TIP3 H144276 2.692 5.756 8.921 0.5676 -0.3226 1.2095 + 7239TIP3 H244277 2.553 5.699 8.905 0.8512 -0.7140 0.0343 + 7240TIP3 OH244278 3.168 1.732 8.822 -0.5428 0.0529 0.2143 + 7240TIP3 H144279 3.213 1.786 8.757 -1.1171 -0.2178 -0.4171 + 7240TIP3 H244280 3.086 1.706 8.780 -0.5379 -0.8368 0.7259 + 7241TIP3 OH244281 6.335 4.444 9.292 -0.6610 -0.4024 -0.1170 + 7241TIP3 H144282 6.243 4.469 9.305 -0.4587 0.2828 0.0542 + 7241TIP3 H244283 6.377 4.525 9.264 -0.2049 -0.8308 -0.6755 + 7242TIP3 OH244284 7.311 5.979 7.377 0.6636 0.3320 0.8582 + 7242TIP3 H144285 7.317 6.039 7.303 -1.4387 -1.4012 -0.8556 + 7242TIP3 H244286 7.315 6.035 7.454 3.3049 2.1772 -0.4728 + 7243TIP3 OH244287 2.511 0.772 7.126 0.6120 0.4771 -0.0907 + 7243TIP3 H144288 2.429 0.725 7.110 0.2083 0.4727 1.8072 + 7243TIP3 H244289 2.550 0.782 7.039 -0.5408 -1.0641 -0.8268 + 7244TIP3 OH244290 5.863 3.455 2.434 0.1709 0.5987 0.3788 + 7244TIP3 H144291 5.947 3.422 2.402 0.7927 1.0233 1.4968 + 7244TIP3 H244292 5.825 3.381 2.482 0.1081 0.5402 0.2389 + 7245TIP3 OH244293 4.624 0.300 7.833 0.4113 -0.6189 0.1832 + 7245TIP3 H144294 4.656 0.381 7.873 -1.9623 0.9202 -0.7917 + 7245TIP3 H244295 4.656 0.231 7.891 0.6236 1.1732 2.3596 + 7246TIP3 OH244296 2.950 5.863 9.287 -0.5219 1.1329 0.4963 + 7246TIP3 H144297 3.039 5.894 9.306 0.5384 -0.8175 -0.9776 + 7246TIP3 H244298 2.946 5.858 9.192 -1.1139 -1.6357 0.5756 + 7247TIP3 OH244299 5.408 5.401 2.699 0.5585 -0.6071 -0.1508 + 7247TIP3 H144300 5.482 5.431 2.752 1.7489 -0.1067 -1.9928 + 7247TIP3 H244301 5.438 5.320 2.659 -0.3122 -0.9712 -0.0869 + 7248TIP3 OH244302 3.513 6.781 2.287 0.0644 0.4582 0.1872 + 7248TIP3 H144303 3.466 6.725 2.225 -3.5387 2.2654 0.9915 + 7248TIP3 H244304 3.502 6.869 2.252 3.2780 1.0236 0.3370 + 7249TIP3 OH244305 6.085 2.880 7.795 0.0331 0.6304 -0.6412 + 7249TIP3 H144306 6.116 2.789 7.801 0.4572 0.8481 0.9045 + 7249TIP3 H244307 5.997 2.873 7.758 0.2672 -0.3576 -1.0492 + 7250TIP3 OH244308 3.989 3.680 2.699 0.2959 0.2298 -0.4271 + 7250TIP3 H144309 3.967 3.708 2.788 1.9324 0.0677 0.0660 + 7250TIP3 H244310 3.917 3.621 2.674 0.0770 -0.1611 1.0014 + 7251TIP3 OH244311 4.088 5.249 2.488 0.7555 0.1658 -0.0936 + 7251TIP3 H144312 4.152 5.233 2.419 1.0838 1.0197 0.0021 + 7251TIP3 H244313 4.071 5.343 2.484 -2.2868 -0.3593 -1.6540 + 7252TIP3 OH244314 5.119 5.438 8.639 0.2484 0.3568 0.0595 + 7252TIP3 H144315 5.047 5.392 8.597 -1.1517 1.2798 1.3308 + 7252TIP3 H244316 5.183 5.452 8.569 0.1921 -2.3394 -0.6378 + 7253TIP3 OH244317 2.489 6.774 1.360 -0.2071 0.2327 0.0365 + 7253TIP3 H144318 2.525 6.741 1.278 -2.4116 -0.8411 -0.5553 + 7253TIP3 H244319 2.401 6.736 1.365 -1.4141 2.9591 1.2464 + 7254TIP3 OH244320 3.582 1.869 3.351 -0.1257 -0.0380 -0.0236 + 7254TIP3 H144321 3.657 1.915 3.387 0.8706 -0.1621 -1.7966 + 7254TIP3 H244322 3.600 1.777 3.367 -0.6356 -0.0048 0.8239 + 7255TIP3 OH244323 6.612 7.096 1.230 0.4098 0.4013 -0.2886 + 7255TIP3 H144324 6.600 7.047 1.312 1.6419 2.4669 1.2327 + 7255TIP3 H244325 6.672 7.042 1.179 0.1877 -0.6105 0.4865 + 7256TIP3 OH244326 4.380 6.825 9.353 0.2724 0.4606 0.5639 + 7256TIP3 H144327 4.327 6.904 9.366 1.2669 1.1919 0.3049 + 7256TIP3 H244328 4.470 6.853 9.372 0.6792 -0.5266 0.1558 + 7257TIP3 OH244329 5.332 7.359 1.174 0.0719 0.5520 0.2240 + 7257TIP3 H144330 5.333 7.441 1.225 0.6603 1.6697 -1.4932 + 7257TIP3 H244331 5.423 7.330 1.174 -0.0456 0.1807 0.3767 + 7258TIP3 OH244332 1.281 6.044 9.033 -0.3353 0.8619 0.0173 + 7258TIP3 H144333 1.335 6.026 9.110 0.9854 -0.6505 -1.2045 + 7258TIP3 H244334 1.191 6.036 9.064 0.1763 0.0841 1.3592 + 7259TIP3 OH244335 5.519 0.204 9.219 0.0377 0.4391 0.3998 + 7259TIP3 H144336 5.466 0.131 9.251 -1.5277 1.8776 1.2388 + 7259TIP3 H244337 5.603 0.195 9.265 0.0227 -1.0322 0.1853 + 7260TIP3 OH244338 2.941 5.293 1.392 -0.1576 0.5013 -0.0266 + 7260TIP3 H144339 2.895 5.220 1.350 -0.9985 0.3204 1.1703 + 7260TIP3 H244340 3.024 5.298 1.345 -0.8197 -0.0518 -1.3285 + 7261TIP3 OH244341 6.838 1.238 0.826 0.3441 -0.7411 0.2084 + 7261TIP3 H144342 6.745 1.219 0.816 0.3273 -0.0788 -0.9579 + 7261TIP3 H244343 6.847 1.264 0.918 -0.7049 -0.3201 0.2050 + 7262TIP3 OH244344 6.815 1.897 8.823 -0.4715 0.8321 0.2343 + 7262TIP3 H144345 6.735 1.931 8.863 -0.3199 0.7988 0.5695 + 7262TIP3 H244346 6.836 1.960 8.753 -0.8551 0.7739 0.0672 + 7263TIP3 OH244347 0.261 7.508 7.430 0.2469 0.4582 0.1976 + 7263TIP3 H144348 0.264 7.488 7.524 -0.1441 -1.3290 -0.1205 + 7263TIP3 H244349 0.345 7.477 7.396 -0.2862 -0.5231 -0.2873 + 7264TIP3 OH244350 4.195 6.836 8.390 -0.5438 -0.2299 -0.4468 + 7264TIP3 H144351 4.222 6.823 8.480 1.9168 -1.0738 -1.2148 + 7264TIP3 H244352 4.106 6.802 8.386 -1.1921 1.0118 1.8916 + 7265TIP3 OH244353 6.199 2.281 2.906 -0.1731 0.4126 0.3736 + 7265TIP3 H144354 6.107 2.256 2.900 0.1166 -0.7096 0.3922 + 7265TIP3 H244355 6.238 2.215 2.962 0.7058 0.7200 0.1372 + 7266TIP3 OH244356 4.257 0.689 9.859 0.3398 0.6752 -0.1622 + 7266TIP3 H144357 4.268 0.615 9.798 1.5821 1.0435 -0.4039 + 7266TIP3 H244358 4.230 0.648 9.941 -4.7593 0.3336 -1.6268 + 7267TIP3 OH244359 0.903 2.301 7.981 0.4475 1.0182 -0.4501 + 7267TIP3 H144360 0.985 2.257 7.959 -0.6636 -2.1805 1.1131 + 7267TIP3 H244361 0.919 2.393 7.963 4.0614 0.4139 -1.0340 + 7268TIP3 OH244362 3.501 4.507 6.539 0.0635 -0.3237 0.6145 + 7268TIP3 H144363 3.463 4.465 6.462 1.2310 -0.8141 0.2868 + 7268TIP3 H244364 3.455 4.591 6.545 0.0776 -0.1959 -0.7283 + 7269TIP3 OH244365 1.735 6.547 9.088 -0.2082 -0.5650 -0.1236 + 7269TIP3 H144366 1.719 6.640 9.072 0.9511 -0.1007 1.2227 + 7269TIP3 H244367 1.649 6.512 9.110 -0.7342 0.0797 -1.0679 + 7270TIP3 OH244368 6.160 6.045 1.879 -0.8206 0.1340 -0.2457 + 7270TIP3 H144369 6.156 6.055 1.974 0.5846 0.6472 -0.2102 + 7270TIP3 H244370 6.223 5.974 1.865 -0.6408 0.3954 -0.7921 + 7271TIP3 OH244371 0.261 6.809 7.651 -0.1644 -0.2150 0.0418 + 7271TIP3 H144372 0.187 6.802 7.591 -1.7242 1.2114 1.6836 + 7271TIP3 H244373 0.331 6.848 7.598 -1.6760 1.5659 -0.7623 + 7272TIP3 OH244374 5.544 5.883 3.013 0.6353 0.0750 -0.3654 + 7272TIP3 H144375 5.620 5.850 3.060 0.8367 -0.7691 -1.2620 + 7272TIP3 H244376 5.483 5.809 3.010 0.4641 0.2370 -1.0935 + 7273TIP3 OH244377 2.414 2.791 8.162 0.3077 -0.0063 -0.4585 + 7273TIP3 H144378 2.425 2.731 8.088 1.9686 0.1493 -0.3726 + 7273TIP3 H244379 2.320 2.789 8.181 0.2883 -2.4139 -0.5853 + 7274TIP3 OH244380 6.531 1.694 8.936 -0.3627 0.3178 0.1445 + 7274TIP3 H144381 6.556 1.663 8.849 1.4601 1.6935 0.1156 + 7274TIP3 H244382 6.528 1.615 8.990 -0.7484 -0.4615 -0.9733 + 7275TIP3 OH244383 3.243 7.156 7.744 0.2540 -0.1735 -0.5593 + 7275TIP3 H144384 3.229 7.239 7.791 -1.2665 -0.8241 0.1831 + 7275TIP3 H244385 3.294 7.182 7.666 -0.2439 1.4699 -0.3869 + 7276TIP3 OH244386 1.933 1.737 9.202 -0.0061 -0.0763 -0.3583 + 7276TIP3 H144387 1.867 1.783 9.254 -0.9166 -2.3810 0.6964 + 7276TIP3 H244388 1.883 1.683 9.142 0.9412 -0.9404 -0.3961 + 7277TIP3 OH244389 0.089 6.990 8.161 0.1956 0.4826 0.0738 + 7277TIP3 H144390 0.035 7.060 8.198 -1.2054 -1.1408 1.2666 + 7277TIP3 H244391 0.089 7.007 8.067 -0.1041 2.0678 0.3288 + 7278TIP3 OH244392 3.806 4.408 0.970 -0.3237 0.0612 0.0070 + 7278TIP3 H144393 3.836 4.483 1.021 0.7686 0.1769 -0.7784 + 7278TIP3 H244394 3.798 4.337 1.033 -0.0081 0.4638 0.5082 + 7279TIP3 OH244395 2.750 3.506 0.620 -0.1357 0.5494 0.1213 + 7279TIP3 H144396 2.683 3.571 0.640 0.1300 1.2668 -1.2056 + 7279TIP3 H244397 2.717 3.425 0.657 -2.2001 0.6829 -1.2633 + 7280TIP3 OH244398 3.434 4.135 7.962 0.0857 -0.1597 0.6911 + 7280TIP3 H144399 3.480 4.057 7.995 -0.1139 -0.5950 -0.0210 + 7280TIP3 H244400 3.342 4.108 7.959 -0.0442 0.2644 0.8726 + 7281TIP3 OH244401 3.573 2.260 7.666 -0.1715 0.0137 0.1285 + 7281TIP3 H144402 3.490 2.277 7.622 -0.1258 1.2661 0.4862 + 7281TIP3 H244403 3.551 2.201 7.738 -0.8494 0.7212 0.5147 + 7282TIP3 OH244404 2.697 3.006 9.513 0.1922 -0.0156 -0.5988 + 7282TIP3 H144405 2.704 3.079 9.452 -1.3226 -0.2257 -1.0545 + 7282TIP3 H244406 2.652 3.042 9.589 1.1316 -0.0186 -0.0280 + 7283TIP3 OH244407 4.843 2.004 8.263 -0.1851 -0.1713 -0.2611 + 7283TIP3 H144408 4.833 1.910 8.245 0.9806 -0.0090 -2.0393 + 7283TIP3 H244409 4.869 2.008 8.355 -1.2663 -1.5157 0.1322 + 7284TIP3 OH244410 6.870 6.371 9.675 0.5440 -0.3872 -0.4555 + 7284TIP3 H144411 6.823 6.287 9.682 0.2780 -0.1031 2.6804 + 7284TIP3 H244412 6.810 6.435 9.714 1.2566 1.0844 -1.6685 + 7285TIP3 OH244413 5.579 6.423 9.517 0.1436 0.2898 -0.2186 + 7285TIP3 H144414 5.588 6.474 9.598 -1.9824 2.1669 -1.0305 + 7285TIP3 H244415 5.643 6.461 9.457 -0.2726 0.9098 -0.2846 + 7286TIP3 OH244416 2.789 6.102 1.730 0.1704 0.5442 -0.3869 + 7286TIP3 H144417 2.745 6.128 1.811 1.8145 -0.8020 1.0153 + 7286TIP3 H244418 2.876 6.143 1.735 -0.1122 1.4747 -2.1183 + 7287TIP3 OH244419 0.757 3.935 8.600 -0.3480 -0.2456 -0.8777 + 7287TIP3 H144420 0.841 3.891 8.615 -0.8300 -0.1935 2.6029 + 7287TIP3 H244421 0.766 4.019 8.644 -2.2206 -0.2236 -0.4697 + 7288TIP3 OH244422 4.239 3.534 0.532 0.1995 -0.1562 0.4969 + 7288TIP3 H144423 4.324 3.490 0.536 -0.2613 -1.1033 0.1304 + 7288TIP3 H244424 4.178 3.472 0.574 -0.1955 0.8108 1.3972 + 7289TIP3 OH244425 4.021 6.602 2.488 -0.0154 0.6034 -0.3511 + 7289TIP3 H144426 3.931 6.580 2.465 0.3939 0.2571 -1.7412 + 7289TIP3 H244427 4.056 6.522 2.527 -0.4416 0.8948 0.6531 + 7290TIP3 OH244428 6.545 6.954 2.112 -0.2240 0.1260 -0.1356 + 7290TIP3 H144429 6.581 6.879 2.063 1.1058 -0.5128 1.7206 + 7290TIP3 H244430 6.484 6.915 2.174 0.4306 0.5683 0.8068 + 7291TIP3 OH244431 1.244 3.840 0.805 0.3506 0.1585 -0.9586 + 7291TIP3 H144432 1.275 3.896 0.734 3.1190 -0.9873 -0.7833 + 7291TIP3 H244433 1.271 3.886 0.885 0.2670 -0.1644 -0.7431 + 7292TIP3 OH244434 2.156 0.369 9.548 -0.2572 -0.0416 0.3692 + 7292TIP3 H144435 2.107 0.355 9.468 -0.4105 -2.2219 0.7776 + 7292TIP3 H244436 2.242 0.330 9.531 -0.7689 -1.8828 1.6835 + 7293TIP3 OH244437 5.079 7.065 2.425 -0.3119 0.6662 -0.0986 + 7293TIP3 H144438 5.125 7.008 2.487 -0.4422 -0.9007 -1.3652 + 7293TIP3 H244439 5.146 7.123 2.390 0.3414 -0.3138 -0.5221 + 7294TIP3 OH244440 2.347 1.596 9.572 -0.0449 -0.0816 -0.1218 + 7294TIP3 H144441 2.433 1.627 9.602 1.2491 -1.3222 -2.2751 + 7294TIP3 H244442 2.296 1.676 9.558 1.6377 0.8854 -1.1879 + 7295TIP3 OH244443 2.041 3.138 1.454 0.1074 -0.0512 -0.2481 + 7295TIP3 H144444 2.055 3.149 1.359 -1.0541 0.9444 -0.3213 + 7295TIP3 H244445 2.088 3.058 1.475 0.8402 -0.0091 -1.5728 + 7296TIP3 OH244446 2.077 0.775 9.313 -0.7003 0.2076 -0.3105 + 7296TIP3 H144447 2.133 0.701 9.290 0.6231 0.8092 0.8801 + 7296TIP3 H244448 2.090 0.838 9.241 -0.1923 0.1672 -0.2518 + 7297TIP3 OH244449 2.906 1.914 0.748 0.0493 0.3838 0.0203 + 7297TIP3 H144450 2.934 1.826 0.725 0.2257 0.4645 -0.0813 + 7297TIP3 H244451 2.811 1.911 0.747 0.0384 -0.1466 1.3380 + 7298TIP3 OH244452 4.948 6.215 0.444 -0.4690 0.6087 0.2307 + 7298TIP3 H144453 5.025 6.209 0.387 1.0388 1.0646 2.1322 + 7298TIP3 H244454 4.935 6.309 0.457 -0.4736 0.5034 1.0351 + 7299TIP3 OH244455 7.414 0.634 2.349 0.4799 0.1681 -0.6430 + 7299TIP3 H144456 7.471 0.633 2.273 0.4820 0.0485 -0.6402 + 7299TIP3 H244457 7.389 0.726 2.359 -0.3984 0.0273 -1.4447 + 7300TIP3 OH244458 5.761 5.022 8.142 -0.3210 -0.3368 -0.0604 + 7300TIP3 H144459 5.844 5.043 8.099 -1.3895 1.0351 -1.6029 + 7300TIP3 H244460 5.723 5.108 8.163 -1.0919 -0.9508 1.1953 + 7301TIP3 OH244461 2.525 1.045 1.489 0.6239 1.0472 0.2153 + 7301TIP3 H144462 2.459 0.989 1.449 0.7285 1.4478 -0.5344 + 7301TIP3 H244463 2.608 1.003 1.469 0.6296 0.7748 0.7867 + 7302TIP3 OH244464 0.102 4.914 8.127 0.0033 -0.0579 0.6590 + 7302TIP3 H144465 0.025 4.942 8.078 0.6383 1.1544 0.3218 + 7302TIP3 H244466 0.068 4.894 8.214 -0.7335 0.2370 0.4517 + 7303TIP3 OH244467 4.700 7.240 1.722 -0.3435 0.9257 0.3344 + 7303TIP3 H144468 4.790 7.206 1.722 0.2884 2.4617 1.3973 + 7303TIP3 H244469 4.690 7.281 1.808 -1.3993 2.4357 -0.4674 + 7304TIP3 OH244470 2.482 4.845 8.095 -0.6569 0.2757 -0.5614 + 7304TIP3 H144471 2.464 4.921 8.039 0.5479 1.0737 0.0720 + 7304TIP3 H244472 2.568 4.814 8.065 0.2561 1.0304 1.1344 + 7305TIP3 OH244473 5.873 0.275 9.400 0.5627 0.6460 -0.7633 + 7305TIP3 H144474 5.862 0.206 9.465 -1.9632 -0.4676 -2.2365 + 7305TIP3 H244475 5.833 0.352 9.440 -2.7730 -0.5097 -1.5701 + 7306TIP3 OH244476 4.891 0.531 9.571 0.3329 0.3408 0.3401 + 7306TIP3 H144477 4.830 0.525 9.644 -1.1422 2.0982 -0.6561 + 7306TIP3 H244478 4.881 0.448 9.525 -2.5089 1.0614 -0.5939 + 7307TIP3 OH244479 7.075 1.210 1.882 -0.5015 0.1924 0.4356 + 7307TIP3 H144480 7.009 1.224 1.814 1.0143 0.4234 -1.0629 + 7307TIP3 H244481 7.145 1.273 1.861 0.9474 -1.1774 0.9195 + 7308TIP3 OH244482 1.382 1.255 2.373 0.0837 -0.0181 0.0653 + 7308TIP3 H144483 1.366 1.253 2.467 -0.3921 -0.6566 -0.0203 + 7308TIP3 H244484 1.367 1.347 2.348 0.0764 0.1254 0.5882 + 7309TIP3 OH244485 1.587 1.216 0.233 -0.3313 0.2674 0.2979 + 7309TIP3 H144486 1.540 1.227 0.316 2.5874 0.3687 2.0591 + 7309TIP3 H244487 1.584 1.121 0.217 0.8419 -0.0359 1.6815 + 7310TIP3 OH244488 4.429 4.469 6.830 0.2671 0.6545 -0.1876 + 7310TIP3 H144489 4.416 4.424 6.746 -0.8413 -1.1932 0.8836 + 7310TIP3 H244490 4.421 4.562 6.809 -2.5081 0.1788 -1.7982 + 7311TIP3 OH244491 7.138 0.385 0.718 -0.1522 -0.0084 0.4359 + 7311TIP3 H144492 7.063 0.403 0.774 -0.0145 0.1990 0.5552 + 7311TIP3 H244493 7.103 0.393 0.629 -0.3077 -0.0738 0.4896 + 7312TIP3 OH244494 6.864 3.950 2.148 0.0048 -0.4273 -0.6533 + 7312TIP3 H144495 6.830 4.038 2.132 1.3526 0.6329 1.6686 + 7312TIP3 H244496 6.950 3.949 2.105 1.6652 0.8613 2.2911 + 7313TIP3 OH244497 2.453 2.715 8.478 -0.4731 -0.2200 0.0718 + 7313TIP3 H144498 2.393 2.641 8.490 1.6609 -2.2034 -0.7359 + 7313TIP3 H244499 2.437 2.745 8.389 -1.9768 0.9395 0.7045 + 7314TIP3 OH244500 2.816 5.479 8.735 0.1426 -0.1035 0.3246 + 7314TIP3 H144501 2.763 5.466 8.656 1.7154 -1.9393 -0.4907 + 7314TIP3 H244502 2.892 5.423 8.723 1.3242 0.9424 2.3648 + 7315TIP3 OH244503 5.798 2.571 9.534 -0.3839 -0.3823 -0.5163 + 7315TIP3 H144504 5.806 2.535 9.445 -1.6850 -2.7175 0.2466 + 7315TIP3 H244505 5.710 2.548 9.562 -0.6318 1.8614 0.7989 + 7316TIP3 OH244506 5.764 6.687 8.648 -0.1629 -0.5410 -0.1468 + 7316TIP3 H144507 5.709 6.636 8.707 -0.3897 0.2354 0.3253 + 7316TIP3 H244508 5.814 6.621 8.599 -0.3690 -1.2089 0.5195 + 7317TIP3 OH244509 2.010 1.260 7.403 -0.5920 0.1460 0.2588 + 7317TIP3 H144510 2.057 1.254 7.319 0.9254 -1.8843 1.1758 + 7317TIP3 H244511 2.069 1.310 7.460 -0.3885 -0.7543 0.8569 + 7318TIP3 OH244512 1.974 2.481 1.880 0.2599 0.2020 0.3235 + 7318TIP3 H144513 1.944 2.391 1.890 0.1821 -0.0517 -1.8853 + 7318TIP3 H244514 1.894 2.532 1.869 0.1769 0.8641 3.0853 + 7319TIP3 OH244515 3.824 5.036 8.157 0.9063 0.4343 0.2524 + 7319TIP3 H144516 3.833 4.944 8.181 -1.9782 -0.1330 -0.4510 + 7319TIP3 H244517 3.872 5.045 8.075 0.8535 -0.5713 0.0960 + 7320TIP3 OH244518 7.527 6.100 8.323 0.0634 -0.5739 -0.5495 + 7320TIP3 H144519 7.479 6.182 8.309 0.9540 0.2562 0.9311 + 7320TIP3 H244520 7.490 6.064 8.404 2.9470 1.0217 1.7136 + 7321TIP3 OH244521 4.468 3.698 7.954 0.3589 -0.2647 -0.3180 + 7321TIP3 H144522 4.555 3.720 7.920 -0.2197 1.5243 -0.7228 + 7321TIP3 H244523 4.460 3.603 7.940 1.4246 -0.1248 -2.1603 + 7322TIP3 OH244524 7.446 1.940 7.460 0.1187 0.4323 -0.5642 + 7322TIP3 H144525 7.437 1.990 7.379 1.3671 -0.1503 -1.0856 + 7322TIP3 H244526 7.443 2.006 7.530 -0.2923 1.0078 -1.1128 + 7323TIP3 OH244527 4.538 6.178 2.504 0.0458 -0.3597 0.5071 + 7323TIP3 H144528 4.449 6.206 2.484 -0.8570 -2.0769 1.8233 + 7323TIP3 H244529 4.557 6.218 2.589 -0.8961 -2.7442 1.9439 + 7324TIP3 OH244530 0.318 1.867 0.310 -0.3610 0.2857 -0.0712 + 7324TIP3 H144531 0.408 1.836 0.305 0.0984 1.0013 2.3558 + 7324TIP3 H244532 0.306 1.922 0.233 0.6787 -1.1851 -1.3399 + 7325TIP3 OH244533 1.357 0.800 7.345 0.1392 -0.1168 -1.0757 + 7325TIP3 H144534 1.315 0.882 7.318 -0.3306 -0.0440 -0.1687 + 7325TIP3 H244535 1.380 0.757 7.263 -1.3818 0.0079 -1.5991 + 7326TIP3 OH244536 0.973 2.719 7.677 -0.1086 -0.2438 0.0600 + 7326TIP3 H144537 0.975 2.673 7.594 -0.9152 0.2264 -0.2314 + 7326TIP3 H244538 0.916 2.794 7.662 1.2868 0.9558 0.4686 + 7327TIP3 OH244539 6.953 6.272 8.149 0.0250 0.2809 -0.1001 + 7327TIP3 H144540 7.041 6.260 8.112 0.1186 -1.4133 0.6002 + 7327TIP3 H244541 6.904 6.315 8.079 0.7926 -0.8577 -1.3851 + 7328TIP3 OH244542 3.114 0.820 1.591 -0.1711 -0.1607 0.0426 + 7328TIP3 H144543 3.072 0.876 1.526 -2.0296 0.3029 1.5539 + 7328TIP3 H244544 3.200 0.860 1.605 -0.6008 1.0084 -0.5359 + 7329TIP3 OH244545 6.888 0.886 2.046 -0.3381 0.2469 0.1166 + 7329TIP3 H144546 6.855 0.831 1.974 -0.7686 0.9445 -0.2360 + 7329TIP3 H244547 6.982 0.894 2.028 -0.7626 2.2690 -1.7201 + 7330TIP3 OH244548 7.341 1.077 8.807 0.4499 -0.3718 0.2178 + 7330TIP3 H144549 7.288 1.130 8.867 0.0698 0.8722 -1.1280 + 7330TIP3 H244550 7.317 0.987 8.826 -1.0771 0.0935 0.6389 + 7331TIP3 OH244551 7.407 7.506 9.593 0.4301 0.5592 0.3511 + 7331TIP3 H144552 7.471 7.575 9.612 0.7949 -0.4880 3.4942 + 7331TIP3 H244553 7.359 7.494 9.675 0.4583 -2.9677 -0.0064 + 7332TIP3 OH244554 2.087 6.265 2.437 -0.2336 0.3674 -0.1629 + 7332TIP3 H144555 2.065 6.184 2.483 -0.7767 -0.8869 -2.4705 + 7332TIP3 H244556 2.182 6.261 2.425 -0.2230 0.2179 -0.0252 + 7333TIP3 OH244557 1.554 2.984 7.656 0.3797 -0.3393 0.2793 + 7333TIP3 H144558 1.642 2.949 7.651 0.2070 -0.6935 -0.4431 + 7333TIP3 H244559 1.504 2.917 7.704 0.1654 -0.8679 -0.6555 + 7334TIP3 OH244560 4.256 7.074 2.432 0.0210 0.2279 -0.7506 + 7334TIP3 H144561 4.213 6.988 2.424 -2.0679 1.1175 0.1587 + 7334TIP3 H244562 4.311 7.066 2.510 -1.2004 0.0851 0.1244 + 7335TIP3 OH244563 5.017 4.437 7.723 0.0875 0.4943 -0.9117 + 7335TIP3 H144564 5.112 4.451 7.723 0.3864 -1.0676 1.5161 + 7335TIP3 H244565 5.005 4.357 7.671 0.3419 -0.3812 0.3395 + 7336TIP3 OH244566 3.587 3.493 6.842 -0.0611 -0.4587 0.1448 + 7336TIP3 H144567 3.548 3.406 6.846 -1.3104 0.0142 -1.0571 + 7336TIP3 H244568 3.513 3.553 6.843 0.7217 0.5549 -0.2653 + 7337TIP3 OH244569 2.715 7.111 9.438 -0.0981 -0.3903 0.6959 + 7337TIP3 H144570 2.788 7.109 9.376 -0.3207 -1.0600 0.4540 + 7337TIP3 H244571 2.653 7.045 9.406 -0.3368 -0.5614 1.4792 + 7338TIP3 OH244572 2.019 5.264 0.537 -0.0484 -0.5555 0.1552 + 7338TIP3 H144573 1.991 5.305 0.619 0.4495 0.3853 -0.1253 + 7338TIP3 H244574 2.033 5.338 0.478 -1.1097 -1.2565 -1.0050 + 7339TIP3 OH244575 7.146 5.243 7.079 0.2973 -0.4382 -0.2553 + 7339TIP3 H144576 7.153 5.189 7.000 -0.1891 0.8372 -1.2103 + 7339TIP3 H244577 7.228 5.228 7.126 0.2205 -1.9104 -0.5263 + 7340TIP3 OH244578 6.036 1.139 0.366 0.1889 -0.2448 0.6006 + 7340TIP3 H144579 6.039 1.138 0.461 0.2816 -2.5010 0.6253 + 7340TIP3 H244580 6.104 1.201 0.341 -0.6930 1.3438 1.9802 + 7341TIP3 OH244581 0.243 1.513 2.502 -0.1347 0.5684 0.1249 + 7341TIP3 H144582 0.261 1.518 2.596 0.2697 0.7427 0.0377 + 7341TIP3 H244583 0.170 1.573 2.488 -0.9141 -0.2593 0.5035 + 7342TIP3 OH244584 2.973 2.848 7.576 -0.2178 0.3286 0.7089 + 7342TIP3 H144585 2.904 2.888 7.522 1.2115 -1.0039 -2.3662 + 7342TIP3 H244586 2.929 2.778 7.622 -0.9221 -1.0667 -1.8658 + 7343TIP3 OH244587 2.177 5.095 0.757 -0.1040 -0.2786 -0.2660 + 7343TIP3 H144588 2.146 5.186 0.760 0.5317 -0.0554 -0.0956 + 7343TIP3 H244589 2.133 5.057 0.681 0.0656 0.3460 -0.6900 + 7344TIP3 OH244590 5.124 3.618 9.492 -0.5718 -0.4812 -0.0294 + 7344TIP3 H144591 5.070 3.600 9.414 0.1951 -1.3624 -0.3697 + 7344TIP3 H244592 5.133 3.533 9.535 2.2539 -0.8050 -1.0969 + 7345TIP3 OH244593 2.340 6.731 8.226 0.2222 -0.5381 -0.0705 + 7345TIP3 H144594 2.349 6.811 8.174 1.4215 -0.6347 -0.0370 + 7345TIP3 H244595 2.273 6.680 8.179 0.9497 -0.4254 -1.2799 + 7346TIP3 OH244596 1.293 3.598 2.632 0.1846 -0.1625 0.2160 + 7346TIP3 H144597 1.238 3.623 2.558 -1.9409 -0.5402 1.6115 + 7346TIP3 H244598 1.239 3.612 2.709 0.4107 -4.5508 1.4553 + 7347TIP3 OH244599 4.282 1.002 7.672 0.2227 -0.1426 -0.1276 + 7347TIP3 H144600 4.272 0.976 7.581 1.1459 0.6984 -0.4892 + 7347TIP3 H244601 4.293 0.919 7.719 -1.7700 -0.6896 -0.5320 + 7348TIP3 OH244602 1.579 0.291 6.648 0.2182 -0.0885 -0.2170 + 7348TIP3 H144603 1.573 0.371 6.596 0.4700 -0.6493 -1.1267 + 7348TIP3 H244604 1.673 0.274 6.656 0.3573 1.3597 2.6145 + 7349TIP3 OH244605 0.976 2.380 0.969 0.6774 0.3880 -0.3097 + 7349TIP3 H144606 0.969 2.462 1.019 0.3871 1.2073 -1.6516 + 7349TIP3 H244607 0.956 2.405 0.879 -3.3907 -1.8155 -0.2727 + 7350TIP3 OH244608 0.724 7.103 1.338 -0.0112 0.3858 0.1837 + 7350TIP3 H144609 0.672 7.162 1.283 0.2182 1.3616 0.9716 + 7350TIP3 H244610 0.814 7.130 1.322 0.0673 0.5560 0.8882 + 7351TIP3 OH244611 1.799 3.380 9.935 -0.5599 -0.6587 -0.3974 + 7351TIP3 H144612 1.838 3.457 9.975 0.2345 -1.9998 1.5345 + 7351TIP3 H244613 1.755 3.334 10.007 -1.6590 -1.6359 -1.6350 + 7352TIP3 OH244614 2.994 4.717 9.780 0.3116 0.1131 0.3730 + 7352TIP3 H144615 2.992 4.623 9.795 1.5364 0.1109 0.6768 + 7352TIP3 H244616 2.976 4.727 9.686 -1.7708 -0.2646 0.6882 + 7353TIP3 OH244617 3.755 1.235 1.410 0.1760 0.3346 -0.2338 + 7353TIP3 H144618 3.756 1.279 1.325 1.4723 0.7156 -0.0532 + 7353TIP3 H244619 3.809 1.291 1.466 -1.4969 0.6308 1.1375 + 7354TIP3 OH244620 2.402 4.128 0.459 -0.9025 -0.4066 0.6541 + 7354TIP3 H144621 2.464 4.137 0.532 -1.9614 0.0342 1.5402 + 7354TIP3 H244622 2.342 4.059 0.487 -0.1566 -1.6491 -0.7019 + 7355TIP3 OH244623 0.807 1.365 8.568 0.5181 0.6123 0.8716 + 7355TIP3 H144624 0.838 1.416 8.494 -0.8021 -0.9426 -0.8426 + 7355TIP3 H244625 0.722 1.402 8.590 -0.6189 -0.9634 -0.6233 + 7356TIP3 OH244626 1.267 6.249 9.787 0.4525 -0.0679 -0.0965 + 7356TIP3 H144627 1.314 6.235 9.704 -1.2918 -2.8702 -0.7407 + 7356TIP3 H244628 1.335 6.239 9.854 1.9275 2.3558 -1.0687 + 7357TIP3 OH244629 7.276 6.272 3.370 0.5784 0.0614 -0.1157 + 7357TIP3 H144630 7.274 6.361 3.406 1.3471 -0.7812 2.1818 + 7357TIP3 H244631 7.215 6.275 3.296 0.0981 2.3236 0.2935 + 7358TIP3 OH244632 2.557 0.397 7.886 0.1340 -1.1508 0.1058 + 7358TIP3 H144633 2.579 0.487 7.864 -1.1032 0.2814 3.8539 + 7358TIP3 H244634 2.504 0.367 7.812 -0.3641 1.6205 -0.7983 + 7359TIP3 OH244635 6.279 5.116 9.080 0.4867 0.5315 0.5534 + 7359TIP3 H144636 6.209 5.051 9.082 1.0408 -0.0637 0.7072 + 7359TIP3 H244637 6.332 5.092 9.004 0.2172 1.3167 0.1011 + 7360TIP3 OH244638 4.910 4.540 6.752 -0.2048 -0.0268 -0.5352 + 7360TIP3 H144639 4.964 4.492 6.689 -0.3068 1.7989 -2.1166 + 7360TIP3 H244640 4.834 4.567 6.701 -1.4750 -0.5057 1.0341 + 7361TIP3 OH244641 7.442 3.815 0.582 -0.5127 -0.1419 -0.3734 + 7361TIP3 H144642 7.382 3.809 0.656 -1.6880 0.4153 -1.2446 + 7361TIP3 H244643 7.436 3.907 0.554 1.9151 0.3166 0.4465 + 7362TIP3 OH244644 2.335 0.967 1.969 -0.3638 0.5734 0.0223 + 7362TIP3 H144645 2.265 1.026 1.943 -0.7976 -0.2374 -0.7339 + 7362TIP3 H244646 2.405 0.982 1.905 -0.1064 0.9337 0.3919 + 7363TIP3 OH244647 2.287 1.536 2.277 -0.0873 0.3425 -0.1465 + 7363TIP3 H144648 2.300 1.442 2.275 0.1270 0.2492 2.5616 + 7363TIP3 H244649 2.191 1.547 2.276 -0.1312 0.2526 -2.3144 + 7364TIP3 OH244650 4.429 4.638 9.112 -0.1839 -0.4738 -0.1366 + 7364TIP3 H144651 4.376 4.709 9.148 -0.2172 -0.7909 0.4328 + 7364TIP3 H244652 4.442 4.663 9.020 1.2047 1.1281 0.4472 + 7365TIP3 OH244653 4.201 4.620 0.515 0.1481 0.0763 -0.2900 + 7365TIP3 H144654 4.233 4.548 0.460 1.1686 1.2645 -1.3293 + 7365TIP3 H244655 4.106 4.615 0.509 0.1137 -2.1428 0.9764 + 7366TIP3 OH244656 2.142 3.882 8.763 0.0661 0.2951 -0.6837 + 7366TIP3 H144657 2.079 3.954 8.757 -0.8256 -0.3359 0.6198 + 7366TIP3 H244658 2.173 3.885 8.854 -1.3281 -2.0028 -0.0360 + 7367TIP3 OH244659 4.764 0.917 0.660 0.5936 0.1752 0.5527 + 7367TIP3 H144660 4.765 0.975 0.736 1.8599 -0.6857 1.2292 + 7367TIP3 H244661 4.747 0.975 0.586 -3.0740 0.7689 1.6302 + 7368TIP3 OH244662 2.942 5.236 8.602 -0.2756 0.2895 0.2421 + 7368TIP3 H144663 2.857 5.256 8.563 1.0713 -0.1787 -3.3810 + 7368TIP3 H244664 2.961 5.146 8.573 1.6042 0.5449 0.5655 + 7369TIP3 OH244665 2.427 3.760 8.598 -0.6752 -0.0023 -0.0365 + 7369TIP3 H144666 2.336 3.747 8.626 -0.2936 0.5400 1.5873 + 7369TIP3 H244667 2.436 3.855 8.587 -0.3910 -0.0813 -0.5340 + 7370TIP3 OH244668 2.732 5.566 10.027 0.0409 -0.9463 -0.4089 + 7370TIP3 H144669 2.723 5.475 10.054 1.3400 -0.4788 1.9467 + 7370TIP3 H244670 2.654 5.584 9.976 0.1820 -3.5961 -1.7161 + 7371TIP3 OH244671 5.245 1.515 1.078 0.0748 0.3861 0.4571 + 7371TIP3 H144672 5.243 1.440 1.137 0.3901 -1.1348 -1.3450 + 7371TIP3 H244673 5.301 1.579 1.121 0.8092 -0.9207 1.5053 + 7372TIP3 OH244674 1.056 3.877 1.578 0.5187 0.4574 -0.1490 + 7372TIP3 H144675 1.116 3.806 1.555 -0.9732 -0.7711 -0.4369 + 7372TIP3 H244676 1.024 3.854 1.666 0.5933 1.1872 0.0745 + 7373TIP3 OH244677 7.406 3.031 0.442 0.3570 -0.0299 0.2286 + 7373TIP3 H144678 7.332 2.989 0.397 1.7691 -1.4230 -0.9027 + 7373TIP3 H244679 7.378 3.038 0.533 -0.6768 -1.7256 0.0788 + 7374TIP3 OH244680 6.734 3.466 8.478 0.7147 -0.0488 0.3425 + 7374TIP3 H144681 6.729 3.371 8.485 -1.0154 -0.0492 -0.5141 + 7374TIP3 H244682 6.680 3.499 8.550 -0.1749 0.2345 -0.4370 + 7375TIP3 OH244683 4.051 4.972 7.146 -0.7333 0.3814 0.4980 + 7375TIP3 H144684 4.057 5.060 7.110 -2.7375 0.2492 -0.3272 + 7375TIP3 H244685 3.963 4.967 7.183 -0.0588 -0.7516 2.0641 + 7376TIP3 OH244686 6.589 1.155 0.825 -0.0059 -0.2627 0.0834 + 7376TIP3 H144687 6.572 1.166 0.918 -0.7457 0.5094 -0.1365 + 7376TIP3 H244688 6.513 1.107 0.792 -0.2054 0.3159 -0.3018 + 7377TIP3 OH244689 4.672 0.959 0.248 0.1581 0.1698 0.0717 + 7377TIP3 H144690 4.736 1.026 0.275 -1.4892 1.1864 1.6566 + 7377TIP3 H244691 4.721 0.877 0.248 1.9790 1.1962 -0.8757 + 7378TIP3 OH244692 3.406 1.533 2.789 -0.1792 0.0316 -0.0969 + 7378TIP3 H144693 3.382 1.468 2.724 -2.0843 0.0550 0.5122 + 7378TIP3 H244694 3.487 1.499 2.829 -2.1741 -3.1378 1.6433 + 7379TIP3 OH244695 2.926 7.230 8.432 -0.1534 0.4894 -0.0076 + 7379TIP3 H144696 2.953 7.211 8.522 0.8040 -3.1094 -0.9058 + 7379TIP3 H244697 2.842 7.186 8.422 -0.4326 1.1702 -0.8019 + 7380TIP3 OH244698 2.898 5.694 2.509 -0.3272 -0.3513 -1.3262 + 7380TIP3 H144699 2.973 5.714 2.563 0.6688 -1.9059 -2.0531 + 7380TIP3 H244700 2.833 5.657 2.570 -0.0516 -0.0968 -0.8778 + 7381TIP3 OH244701 6.660 2.768 8.824 0.0920 -0.0053 -0.1322 + 7381TIP3 H144702 6.737 2.715 8.845 0.0251 -0.5924 -1.3173 + 7381TIP3 H244703 6.586 2.712 8.848 0.0261 0.0179 -0.2818 + 7382TIP3 OH244704 1.375 6.721 9.592 0.2081 0.3043 0.3313 + 7382TIP3 H144705 1.347 6.650 9.533 0.8043 -0.3135 0.7850 + 7382TIP3 H244706 1.430 6.777 9.537 0.5564 -0.1351 0.2248 + 7383TIP3 OH244707 2.343 3.692 3.001 0.6324 -0.0489 0.1041 + 7383TIP3 H144708 2.248 3.685 2.997 0.4478 1.7009 0.7897 + 7383TIP3 H244709 2.374 3.641 2.926 -0.7916 -1.1881 0.2514 + 7384TIP3 OH244710 0.534 3.457 7.450 -0.0975 0.1807 -0.0929 + 7384TIP3 H144711 0.561 3.387 7.390 0.5345 -1.4668 2.0047 + 7384TIP3 H244712 0.585 3.533 7.422 1.5997 -1.0418 -0.4931 + 7385TIP3 OH244713 2.982 3.481 0.384 0.2102 -0.4503 -0.2337 + 7385TIP3 H144714 2.955 3.486 0.293 -2.0689 -0.5683 0.3515 + 7385TIP3 H244715 3.027 3.397 0.391 1.6035 0.1573 -1.4921 + 7386TIP3 OH244716 4.548 2.826 9.480 0.0152 -0.6157 0.1080 + 7386TIP3 H144717 4.575 2.735 9.488 0.4100 -0.4868 0.2189 + 7386TIP3 H244718 4.560 2.847 9.387 -1.8753 -1.2469 -0.3196 + 7387TIP3 OH244719 6.969 2.713 2.554 -0.5552 0.0378 0.7555 + 7387TIP3 H144720 6.949 2.666 2.635 1.8666 1.6264 2.4149 + 7387TIP3 H244721 6.918 2.794 2.560 0.3635 0.5944 1.2005 + 7388TIP3 OH244722 6.211 5.264 7.684 -0.0841 -0.2413 -0.4575 + 7388TIP3 H144723 6.170 5.312 7.612 -1.2415 2.8447 2.0483 + 7388TIP3 H244724 6.301 5.296 7.686 0.0384 -0.5669 -0.7117 + 7389TIP3 OH244725 3.751 7.257 7.582 -0.0885 -0.0581 -0.1985 + 7389TIP3 H144726 3.715 7.239 7.496 -0.2819 -1.0883 0.0892 + 7389TIP3 H244727 3.675 7.278 7.636 0.0149 0.3944 -0.2163 + 7390TIP3 OH244728 0.177 0.456 9.301 -0.2230 0.5130 0.3304 + 7390TIP3 H144729 0.114 0.384 9.290 -0.8792 0.9255 1.3515 + 7390TIP3 H244730 0.192 0.488 9.212 -1.4502 0.4033 0.0689 + 7391TIP3 OH244731 3.399 4.852 9.984 0.0185 0.0909 0.0970 + 7391TIP3 H144732 3.316 4.889 9.957 -0.5418 -0.0615 1.5077 + 7391TIP3 H244733 3.400 4.764 9.947 -0.1196 0.3343 -0.4975 + 7392TIP3 OH244734 6.296 3.550 2.679 1.0850 0.2089 -0.3980 + 7392TIP3 H144735 6.343 3.499 2.745 0.3124 -1.1382 -0.8471 + 7392TIP3 H244736 6.270 3.486 2.613 0.7236 1.3212 -1.3719 + 7393TIP3 OH244737 5.181 7.483 1.835 0.3396 0.6497 -0.3519 + 7393TIP3 H144738 5.125 7.423 1.786 -0.7918 3.7184 -3.2141 + 7393TIP3 H244739 5.257 7.497 1.778 1.5024 0.5562 1.1101 + 7394TIP3 OH244740 5.129 0.428 9.152 -0.0595 0.3871 0.7424 + 7394TIP3 H144741 5.154 0.381 9.072 0.3145 1.4116 0.2240 + 7394TIP3 H244742 5.113 0.360 9.217 -1.4543 -0.5175 -0.5086 + 7395TIP3 OH244743 5.936 7.043 8.570 0.0207 -0.2829 0.2485 + 7395TIP3 H144744 5.859 7.010 8.617 -1.3527 -0.5265 -2.0604 + 7395TIP3 H244745 5.956 7.126 8.614 -1.9423 0.0782 0.5371 + 7396TIP3 OH244746 5.884 5.195 1.926 -0.6502 0.2035 0.3700 + 7396TIP3 H144747 5.963 5.142 1.930 -1.4352 -1.0890 -0.4170 + 7396TIP3 H244748 5.908 5.272 1.875 0.1802 -0.0112 0.4355 + 7397TIP3 OH244749 3.305 7.162 2.301 -0.1551 -0.0877 0.0122 + 7397TIP3 H144750 3.325 7.221 2.374 -1.4431 0.3888 0.0191 + 7397TIP3 H244751 3.388 7.121 2.279 0.3044 -0.0767 1.6144 + 7398TIP3 OH244752 0.249 4.008 8.829 -0.0968 -0.4894 0.0744 + 7398TIP3 H144753 0.201 3.928 8.848 -1.1432 -0.0982 -0.8328 + 7398TIP3 H244754 0.182 4.076 8.821 0.6375 0.1808 -0.6845 + 7399TIP3 OH244755 5.056 0.659 1.221 1.2877 0.2941 0.0303 + 7399TIP3 H144756 5.046 0.742 1.268 -2.9991 -0.5300 0.9967 + 7399TIP3 H244757 5.109 0.605 1.279 0.5211 1.0323 1.4918 + 7400TIP3 OH244758 6.026 7.252 8.727 0.7478 0.3349 0.1521 + 7400TIP3 H144759 5.976 7.239 8.808 -1.5869 1.4874 -1.0022 + 7400TIP3 H244760 6.064 7.339 8.737 2.3668 -0.4248 0.9062 + 7401TIP3 OH244761 3.738 3.387 7.384 0.8088 0.7606 -0.5958 + 7401TIP3 H144762 3.751 3.464 7.329 0.7003 0.6872 -0.7262 + 7401TIP3 H244763 3.645 3.366 7.373 0.0302 2.4933 1.8919 + 7402TIP3 OH244764 2.457 7.510 8.727 -0.3898 0.1149 -0.0946 + 7402TIP3 H144765 2.467 7.576 8.658 -1.5254 -0.1771 -0.5708 + 7402TIP3 H244766 2.365 7.484 8.722 -0.4382 -0.0907 1.3906 + 7403TIP3 OH244767 3.065 2.478 1.067 -0.8479 -0.1618 0.0957 + 7403TIP3 H144768 2.972 2.480 1.093 -0.9642 1.8632 -0.3023 + 7403TIP3 H244769 3.067 2.522 0.982 0.4297 -0.6409 -0.1370 + 7404TIP3 OH244770 2.995 6.089 9.829 0.4013 -0.1578 0.3820 + 7404TIP3 H144771 2.919 6.102 9.884 -0.1404 -0.8238 -0.1929 + 7404TIP3 H244772 3.069 6.087 9.890 -0.3708 -3.1992 1.4238 + 7405TIP3 OH244773 6.627 4.383 1.102 -0.3033 -0.5965 -0.4585 + 7405TIP3 H144774 6.673 4.440 1.040 -0.1204 1.0149 1.0979 + 7405TIP3 H244775 6.599 4.441 1.173 -1.8499 -2.1243 0.2500 + 7406TIP3 OH244776 2.588 3.564 9.018 0.0668 0.1279 0.4127 + 7406TIP3 H144777 2.595 3.646 8.969 0.5270 -0.9960 -1.5069 + 7406TIP3 H244778 2.509 3.523 8.985 -1.6582 0.8909 3.2377 + 7407TIP3 OH244779 7.268 0.559 1.657 -0.7609 -0.0428 -0.1842 + 7407TIP3 H144780 7.235 0.646 1.680 0.2023 0.6086 -1.2374 + 7407TIP3 H244781 7.356 0.574 1.623 -0.6579 -1.4158 -0.5773 + 7408TIP3 OH244782 3.444 0.838 2.183 -0.1360 0.4244 0.0185 + 7408TIP3 H144783 3.450 0.781 2.260 -0.9114 -0.5443 -0.6126 + 7408TIP3 H244784 3.531 0.831 2.142 -0.0406 0.1653 0.2603 + 7409TIP3 OH244785 6.443 3.503 0.481 -0.6686 -0.2382 0.3628 + 7409TIP3 H144786 6.368 3.491 0.422 0.7232 3.2777 -2.4653 + 7409TIP3 H244787 6.431 3.590 0.519 0.5088 -0.8439 2.2781 + 7410TIP3 OH244788 3.522 0.824 2.641 -0.5187 -0.0994 0.6184 + 7410TIP3 H144789 3.433 0.855 2.654 -1.0444 -1.0471 -0.5360 + 7410TIP3 H244790 3.527 0.742 2.691 -0.3986 -0.2216 0.4079 + 7411TIP3 OH244791 2.473 0.044 7.736 -0.3261 -0.1808 0.5273 + 7411TIP3 H144792 2.448 0.135 7.721 -2.0332 -0.7725 -0.5428 + 7411TIP3 H244793 2.559 0.049 7.776 -0.3307 1.9019 0.3817 + 7412TIP3 OH244794 3.955 0.646 8.610 -0.6113 0.4320 -0.3992 + 7412TIP3 H144795 4.028 0.593 8.577 1.0726 1.3400 1.6211 + 7412TIP3 H244796 3.900 0.584 8.656 0.0752 0.0462 -0.0765 + 7413TIP3 OH244797 3.594 6.193 1.648 -0.5468 0.3836 -0.6676 + 7413TIP3 H144798 3.509 6.148 1.644 0.1314 -1.4545 2.4000 + 7413TIP3 H244799 3.571 6.286 1.659 -2.2301 -0.1342 0.6809 + 7414TIP3 OH244800 0.650 0.423 0.361 -0.7467 0.4281 0.4340 + 7414TIP3 H144801 0.654 0.518 0.350 0.0391 0.7856 3.0361 + 7414TIP3 H244802 0.732 0.400 0.404 0.1124 -1.8365 -2.1276 + 7415TIP3 OH244803 1.030 1.902 8.895 -0.1498 -0.0961 0.0917 + 7415TIP3 H144804 1.039 1.964 8.967 1.1293 -0.7500 0.5354 + 7415TIP3 H244805 0.949 1.855 8.913 0.7118 -1.0332 1.7736 + 7416TIP3 OH244806 2.112 2.477 1.586 -0.0403 -0.4142 -0.4616 + 7416TIP3 H144807 2.125 2.387 1.556 -1.6469 -0.5992 -0.6928 + 7416TIP3 H244808 2.023 2.478 1.620 -0.0640 1.1093 -0.5165 + 7417TIP3 OH244809 3.606 3.034 2.253 0.8307 -0.1101 -0.6275 + 7417TIP3 H144810 3.579 3.100 2.189 0.0029 -0.4968 -0.7038 + 7417TIP3 H244811 3.610 3.081 2.336 -0.5914 -0.1054 -0.5246 + 7418TIP3 OH244812 2.763 4.703 9.056 0.5636 -0.3011 -0.3287 + 7418TIP3 H144813 2.834 4.724 9.116 -1.8022 0.1269 2.5473 + 7418TIP3 H244814 2.705 4.779 9.059 -0.5618 -1.0409 -1.7765 + 7419TIP3 OH244815 1.644 7.191 1.049 -0.1672 0.5474 -0.4075 + 7419TIP3 H144816 1.554 7.178 1.079 -0.3240 -1.8501 -1.6575 + 7419TIP3 H244817 1.698 7.147 1.114 -0.0804 0.1263 -0.7587 + 7420TIP3 OH244818 1.182 0.719 8.439 0.6037 0.0132 -0.7754 + 7420TIP3 H144819 1.210 0.650 8.499 1.2430 0.1048 -0.9665 + 7420TIP3 H244820 1.238 0.709 8.362 -0.8702 -0.7559 -1.8168 + 7421TIP3 OH244821 3.527 3.268 7.260 -0.1915 -0.0016 -0.7776 + 7421TIP3 H144822 3.451 3.234 7.306 0.4025 -1.8006 -1.0311 + 7421TIP3 H244823 3.491 3.317 7.186 -1.0997 -0.5819 -0.7313 + 7422TIP3 OH244824 0.678 4.236 8.500 0.2510 0.4290 -0.2691 + 7422TIP3 H144825 0.597 4.207 8.543 1.3013 -2.1743 0.1315 + 7422TIP3 H244826 0.726 4.284 8.568 -0.6234 1.4027 -0.3153 + 7423TIP3 OH244827 1.078 3.509 9.226 -0.3957 -0.2765 -0.1663 + 7423TIP3 H144828 1.016 3.466 9.286 -2.8334 0.4280 -2.0155 + 7423TIP3 H244829 1.081 3.452 9.149 0.2824 0.3300 -0.6087 + 7424TIP3 OH244830 1.637 6.079 7.266 -0.0155 0.2313 0.7545 + 7424TIP3 H144831 1.562 6.055 7.321 1.0258 -0.8929 1.7349 + 7424TIP3 H244832 1.702 6.011 7.283 0.0258 -0.7758 -2.6267 + 7425TIP3 OH244833 4.146 2.214 8.482 -0.0507 -1.0505 0.2637 + 7425TIP3 H144834 4.091 2.277 8.434 0.7939 0.5645 1.2972 + 7425TIP3 H244835 4.084 2.156 8.525 -0.8976 -0.5839 -0.2952 + 7426TIP3 OH244836 4.077 4.343 7.315 0.2029 0.3829 0.0464 + 7426TIP3 H144837 4.172 4.346 7.307 0.1151 -0.1689 -1.7317 + 7426TIP3 H244838 4.054 4.252 7.294 -0.8078 0.9217 -1.3663 + 7427TIP3 OH244839 5.163 1.848 2.155 -0.1104 -0.4568 -0.3280 + 7427TIP3 H144840 5.133 1.937 2.137 -1.1132 -0.5988 0.4946 + 7427TIP3 H244841 5.256 1.857 2.174 0.0891 0.2221 -1.5070 + 7428TIP3 OH244842 4.370 5.251 9.577 0.8045 0.9924 -0.1559 + 7428TIP3 H144843 4.344 5.335 9.613 0.3059 0.9293 -0.3555 + 7428TIP3 H244844 4.291 5.218 9.534 0.2964 -0.6056 1.8252 + 7429TIP3 OH244845 6.840 6.113 2.936 -0.1258 0.2100 -0.2498 + 7429TIP3 H144846 6.789 6.092 3.014 0.5223 -0.5206 -0.0148 + 7429TIP3 H244847 6.795 6.068 2.864 -0.3942 0.4112 -0.2069 + 7430TIP3 OH244848 6.243 2.716 9.481 0.3677 0.2152 0.6058 + 7430TIP3 H144849 6.334 2.709 9.512 1.2304 0.6587 -1.6171 + 7430TIP3 H244850 6.233 2.643 9.420 0.4016 2.0841 -1.7660 + 7431TIP3 OH244851 5.427 0.458 1.539 -0.1076 -0.4473 -0.1354 + 7431TIP3 H144852 5.428 0.423 1.628 0.0366 -1.0399 -0.3639 + 7431TIP3 H244853 5.501 0.415 1.496 -0.1535 -0.1350 -0.5326 + 7432TIP3 OH244854 0.863 2.516 3.559 0.7312 0.2601 1.0322 + 7432TIP3 H144855 0.951 2.505 3.524 0.2690 -0.5475 0.0827 + 7432TIP3 H244856 0.839 2.606 3.539 1.0748 0.2695 0.6575 + 7433TIP3 OH244857 2.157 4.186 8.466 0.5647 0.2098 -0.2824 + 7433TIP3 H144858 2.078 4.237 8.485 0.8698 0.1967 1.1245 + 7433TIP3 H244859 2.132 4.095 8.484 0.8844 0.1999 0.1191 + 7434TIP3 OH244860 6.031 7.008 2.280 -0.5777 0.2427 -0.1950 + 7434TIP3 H144861 6.035 7.101 2.305 -1.7023 0.8022 -1.9688 + 7434TIP3 H244862 5.957 7.002 2.221 0.7275 -1.3892 -1.7692 + 7435TIP3 OH244863 2.430 3.020 1.881 -0.8272 -0.2575 0.8216 + 7435TIP3 H144864 2.464 3.027 1.970 -1.1219 -0.0849 0.9263 + 7435TIP3 H244865 2.343 2.981 1.892 -0.8425 -0.2834 0.6069 + 7436TIP3 OH244866 6.158 2.642 1.511 -0.1691 -0.5937 0.1529 + 7436TIP3 H144867 6.147 2.588 1.589 -3.2368 0.9450 0.9090 + 7436TIP3 H244868 6.104 2.599 1.444 1.3794 -1.1503 -0.8189 + 7437TIP3 OH244869 6.151 4.015 1.583 -0.0787 0.5908 0.2850 + 7437TIP3 H144870 6.237 4.015 1.541 0.2336 3.7063 0.7416 + 7437TIP3 H244871 6.094 4.060 1.520 -0.5965 1.4981 1.3858 + 7438TIP3 OH244872 6.751 1.119 0.112 -0.0602 -0.2112 -0.0884 + 7438TIP3 H144873 6.663 1.087 0.130 -0.0286 -0.0199 0.4016 + 7438TIP3 H244874 6.792 1.127 0.198 0.6893 -1.0322 -0.3477 + 7439TIP3 OH244875 1.963 4.626 8.521 0.1372 0.1401 0.1015 + 7439TIP3 H144876 1.944 4.718 8.540 -0.5808 -0.1026 0.6038 + 7439TIP3 H244877 1.978 4.586 8.607 0.4955 -0.1993 -0.1163 + 7440TIP3 OH244878 1.500 1.137 9.944 -0.2832 0.1624 -0.2596 + 7440TIP3 H144879 1.443 1.072 9.984 -0.0281 -0.6349 -1.1462 + 7440TIP3 H244880 1.554 1.087 9.882 -0.7246 1.3352 -1.6496 + 7441TIP3 OH244881 3.115 3.999 1.916 -0.1308 0.7210 -0.6865 + 7441TIP3 H144882 3.204 4.020 1.887 -0.5669 0.7023 -2.1544 + 7441TIP3 H244883 3.079 3.948 1.844 -0.0273 -2.8453 1.5855 + 7442TIP3 OH244884 0.213 1.560 8.748 0.3873 -0.7629 0.7458 + 7442TIP3 H144885 0.252 1.593 8.829 -1.3120 -2.2021 2.2339 + 7442TIP3 H244886 0.216 1.465 8.757 -1.6818 -0.9291 0.0597 + 7443TIP3 OH244887 4.760 0.878 1.485 -0.3679 0.3000 -0.5702 + 7443TIP3 H144888 4.703 0.805 1.506 -1.4977 1.1636 -0.5326 + 7443TIP3 H244889 4.778 0.869 1.391 1.4418 -1.3157 -0.1383 + 7444TIP3 OH244890 6.109 4.293 8.834 0.1958 0.0481 0.5641 + 7444TIP3 H144891 6.135 4.369 8.886 1.8249 1.1844 -1.6894 + 7444TIP3 H244892 6.147 4.218 8.880 -1.4091 0.5345 2.8114 + 7445TIP3 OH244893 1.863 5.413 1.062 -0.5975 -0.1273 -0.1941 + 7445TIP3 H144894 1.909 5.491 1.092 -0.7047 -0.0119 -0.3256 + 7445TIP3 H244895 1.785 5.407 1.117 0.5611 -1.4667 1.4292 + 7446TIP3 OH244896 7.348 3.029 6.674 0.3339 0.1286 0.3520 + 7446TIP3 H144897 7.280 2.963 6.687 -0.3832 0.2093 -2.4227 + 7446TIP3 H244898 7.302 3.104 6.637 2.0425 -0.4672 -3.4216 + 7447TIP3 OH244899 5.881 5.142 2.504 0.1223 -0.4124 0.1685 + 7447TIP3 H144900 5.821 5.214 2.483 -0.7415 -0.4649 2.2535 + 7447TIP3 H244901 5.960 5.185 2.537 1.1914 -0.3563 -2.2463 + 7448TIP3 OH244902 0.750 4.629 7.323 -0.3185 -0.4886 0.0255 + 7448TIP3 H144903 0.696 4.559 7.287 -2.9566 1.4803 -0.1571 + 7448TIP3 H244904 0.713 4.646 7.410 0.1496 0.7479 0.0055 + 7449TIP3 OH244905 3.309 7.045 0.312 0.1311 -0.2715 -0.0614 + 7449TIP3 H144906 3.250 7.082 0.378 1.1001 0.5205 0.3976 + 7449TIP3 H244907 3.329 6.957 0.343 0.2111 -0.0677 0.4737 + 7450TIP3 OH244908 7.092 6.618 8.480 -0.3704 0.6656 0.6522 + 7450TIP3 H144909 7.050 6.673 8.415 0.1895 -0.1092 -0.4009 + 7450TIP3 H244910 7.062 6.529 8.459 -0.0913 0.3890 1.3813 + 7451TIP3 OH244911 0.784 4.508 0.215 -0.6514 0.5170 -0.4256 + 7451TIP3 H144912 0.783 4.532 0.123 -1.0185 3.2724 0.2058 + 7451TIP3 H244913 0.693 4.517 0.244 -0.3157 1.0903 0.5009 + 7452TIP3 OH244914 5.723 0.621 7.029 -0.1570 -0.3521 0.1219 + 7452TIP3 H144915 5.662 0.675 7.079 -0.4720 -0.2869 -0.3282 + 7452TIP3 H244916 5.669 0.579 6.961 0.4587 0.5410 -0.9624 + 7453TIP3 OH244917 5.257 0.971 8.382 -0.2548 0.1929 0.1712 + 7453TIP3 H144918 5.270 1.058 8.345 -0.1751 0.2804 0.4000 + 7453TIP3 H244919 5.340 0.926 8.368 -1.3020 -1.0492 -3.0378 + 7454TIP3 OH244920 3.605 3.608 0.012 -0.3709 -0.1218 0.2367 + 7454TIP3 H144921 3.545 3.653 0.072 0.0051 -1.3807 1.5989 + 7454TIP3 H244922 3.688 3.654 0.022 -0.9699 1.4988 -1.5081 + 7455TIP3 OH244923 2.957 6.143 9.094 -0.1285 -0.2896 -0.3637 + 7455TIP3 H144924 2.966 6.048 9.088 -0.9250 -0.3560 -0.5735 + 7455TIP3 H244925 3.040 6.172 9.132 0.6799 -0.9250 -1.5647 + 7456TIP3 OH244926 6.145 3.031 2.144 0.5594 -0.1095 0.0998 + 7456TIP3 H144927 6.152 3.121 2.177 -0.0773 -0.1422 0.3296 + 7456TIP3 H244928 6.195 2.979 2.207 1.8876 0.2230 -0.6527 + 7457TIP3 OH244929 1.577 3.122 1.708 0.1691 0.2446 0.0245 + 7457TIP3 H144930 1.504 3.176 1.680 0.6603 0.6914 -0.4265 + 7457TIP3 H244931 1.637 3.121 1.633 -0.8261 -2.7913 -0.8695 + 7458TIP3 OH244932 4.870 4.883 8.624 0.3318 -0.2002 0.3711 + 7458TIP3 H144933 4.923 4.877 8.703 -0.7251 -0.8873 1.0480 + 7458TIP3 H244934 4.854 4.792 8.598 -0.6306 -0.0219 0.2781 + 7459TIP3 OH244935 4.112 3.586 0.823 -0.0430 0.0164 0.3912 + 7459TIP3 H144936 4.170 3.658 0.797 1.4699 -1.9832 -2.3679 + 7459TIP3 H244937 4.124 3.579 0.918 1.5942 1.8499 0.3925 + 7460TIP3 OH244938 5.746 1.915 1.980 -0.9437 -0.4389 -0.0721 + 7460TIP3 H144939 5.728 1.986 2.042 -3.4647 -1.9312 1.0749 + 7460TIP3 H244940 5.755 1.959 1.896 -0.8073 1.3682 0.8219 + 7461TIP3 OH244941 0.527 3.159 3.532 -0.0311 0.1939 0.5431 + 7461TIP3 H144942 0.546 3.127 3.444 -1.4277 -1.9831 0.9472 + 7461TIP3 H244943 0.612 3.164 3.574 0.3841 -2.6471 0.2442 + 7462TIP3 OH244944 1.503 0.651 1.641 -0.0994 0.6518 0.3398 + 7462TIP3 H144945 1.559 0.595 1.695 0.0226 0.1119 -0.3331 + 7462TIP3 H244946 1.543 0.737 1.646 -0.2089 0.6625 1.2786 + 7463TIP3 OH244947 6.706 7.074 7.364 0.2508 0.2839 0.3632 + 7463TIP3 H144948 6.620 7.074 7.322 0.5261 2.2676 -0.2727 + 7463TIP3 H244949 6.768 7.063 7.292 0.5854 -0.3641 0.7365 + 7464TIP3 OH244950 5.959 0.831 10.024 -0.0866 0.4170 0.2173 + 7464TIP3 H144951 6.010 0.836 10.104 1.7760 -0.8415 -0.8330 + 7464TIP3 H244952 5.908 0.750 10.033 1.9750 -1.0712 -0.8426 + 7465TIP3 OH244953 2.939 0.156 0.419 -0.0574 -0.5164 -0.0608 + 7465TIP3 H144954 2.934 0.252 0.426 -1.0752 -0.6468 1.6423 + 7465TIP3 H244955 2.938 0.139 0.325 0.7208 1.1584 -0.4246 + 7466TIP3 OH244956 5.188 2.318 8.471 0.2288 0.7042 0.3345 + 7466TIP3 H144957 5.273 2.361 8.471 0.5793 0.0287 1.0156 + 7466TIP3 H244958 5.185 2.269 8.553 -0.8097 0.7062 0.3198 + 7467TIP3 OH244959 1.096 3.331 1.711 -0.2539 -0.1095 0.3051 + 7467TIP3 H144960 1.077 3.290 1.626 -0.1981 -1.2353 0.8169 + 7467TIP3 H244961 1.051 3.276 1.775 0.7319 0.0007 1.1184 + 7468TIP3 OH244962 1.059 5.229 7.319 0.0065 -0.2661 0.2852 + 7468TIP3 H144963 1.015 5.188 7.393 1.5188 1.1394 2.0683 + 7468TIP3 H244964 1.079 5.156 7.260 -2.4751 -1.2419 0.5144 + 7469TIP3 OH244965 1.449 3.813 6.847 -0.4077 0.0419 -0.4704 + 7469TIP3 H144966 1.388 3.882 6.822 -2.4741 -1.5517 -0.1023 + 7469TIP3 H244967 1.404 3.732 6.825 0.9012 -1.2590 1.3234 + 7470TIP3 OH244968 2.791 4.331 8.947 -0.1536 -0.1195 -0.3336 + 7470TIP3 H144969 2.732 4.385 8.895 -0.4826 -0.9581 -0.8637 + 7470TIP3 H244970 2.870 4.384 8.957 -0.9310 0.9524 0.2526 + 7471TIP3 OH244971 6.405 2.857 8.389 -0.3770 0.4015 -0.0666 + 7471TIP3 H144972 6.335 2.901 8.437 0.0556 -0.0613 1.0172 + 7471TIP3 H244973 6.484 2.872 8.442 0.6455 1.9976 -1.8896 + 7472TIP3 OH244974 2.573 2.317 2.254 -0.2037 0.1401 -0.3040 + 7472TIP3 H144975 2.507 2.274 2.309 -0.1949 -0.1036 -0.4788 + 7472TIP3 H244976 2.543 2.407 2.246 -0.3178 0.1238 -0.0753 + 7473TIP3 OH244977 1.182 5.270 0.522 0.0465 0.5352 -0.5588 + 7473TIP3 H144978 1.271 5.304 0.524 0.2660 -0.0491 0.5445 + 7473TIP3 H244979 1.130 5.339 0.482 0.6759 1.6845 0.5314 + 7474TIP3 OH244980 1.430 3.351 2.988 -0.0762 0.1127 0.0898 + 7474TIP3 H144981 1.484 3.280 2.955 1.7564 1.9914 -1.2392 + 7474TIP3 H244982 1.340 3.319 2.979 0.6496 -1.7592 -1.0992 + 7475TIP3 OH244983 2.353 1.540 0.248 -0.1182 -0.0206 0.2469 + 7475TIP3 H144984 2.281 1.562 0.189 0.4899 1.3414 -0.0277 + 7475TIP3 H244985 2.415 1.492 0.194 -0.3913 -0.3601 0.2371 + 7476TIP3 OH244986 2.719 6.524 1.483 -0.4428 0.6926 -0.5689 + 7476TIP3 H144987 2.703 6.590 1.550 1.9938 2.3379 -1.5009 + 7476TIP3 H244988 2.685 6.563 1.402 0.5853 0.6253 -1.0436 + 7477TIP3 OH244989 3.880 1.866 7.327 0.1167 0.0672 0.8986 + 7477TIP3 H144990 3.859 1.916 7.248 -1.7321 1.2437 2.0566 + 7477TIP3 H244991 3.955 1.912 7.365 -1.0435 1.5369 1.5096 + 7478TIP3 OH244992 0.587 4.289 7.717 -0.5879 0.1150 0.1224 + 7478TIP3 H144993 0.538 4.363 7.753 -0.3008 0.4929 -0.2577 + 7478TIP3 H244994 0.667 4.328 7.681 0.9067 -0.6767 2.3368 + 7479TIP3 OH244995 1.992 1.435 8.828 -0.3991 0.1082 0.2178 + 7479TIP3 H144996 1.921 1.409 8.770 -3.1210 2.8805 1.9290 + 7479TIP3 H244997 2.024 1.354 8.866 -2.7629 -1.2746 -0.5656 + 7480TIP3 OH244998 2.904 0.783 7.365 -0.0002 -0.2550 0.1293 + 7480TIP3 H144999 2.814 0.815 7.378 0.3401 0.1766 1.5718 + 7480TIP3 H245000 2.956 0.863 7.357 0.4900 -0.4729 1.0612 + 7481TIP3 OH245001 2.766 6.209 8.899 -0.5427 -0.0707 0.5611 + 7481TIP3 H145002 2.812 6.175 8.822 -1.2554 -1.1885 0.6219 + 7481TIP3 H245003 2.824 6.190 8.972 -0.5684 -0.4059 0.4927 + 7482TIP3 OH245004 6.878 5.490 8.650 0.0998 0.4472 -0.0329 + 7482TIP3 H145005 6.877 5.583 8.625 -1.2846 -0.1700 -2.7250 + 7482TIP3 H245006 6.876 5.444 8.566 1.5286 -2.0555 1.2134 + 7483TIP3 OH245007 6.016 3.045 1.794 -0.4487 0.3824 0.6177 + 7483TIP3 H145008 6.090 3.006 1.841 -1.1077 1.1585 2.3955 + 7483TIP3 H245009 6.032 3.139 1.798 -2.5541 0.7611 3.0495 + 7484TIP3 OH245010 1.442 3.285 9.888 -0.1977 0.1100 0.2475 + 7484TIP3 H145011 1.454 3.210 9.946 -3.0536 -2.1610 -1.8276 + 7484TIP3 H245012 1.509 3.274 9.820 0.5667 0.5321 0.9138 + 7485TIP3 OH245013 0.706 0.330 2.004 0.1947 0.0244 -0.0936 + 7485TIP3 H145014 0.797 0.300 1.995 0.6294 1.3941 -0.5481 + 7485TIP3 H245015 0.665 0.265 2.060 0.1842 -3.2713 -3.4874 + 7486TIP3 OH245016 4.160 1.546 3.007 0.4616 0.1167 -0.5299 + 7486TIP3 H145017 4.244 1.582 3.036 -0.4272 0.3253 2.0636 + 7486TIP3 H245018 4.104 1.622 2.993 0.0136 -0.0765 0.1559 + 7487TIP3 OH245019 6.245 1.526 3.268 0.3254 -0.1059 -0.6553 + 7487TIP3 H145020 6.184 1.458 3.240 0.9646 -0.5418 -1.0141 + 7487TIP3 H245021 6.312 1.480 3.319 0.4106 0.3514 -0.3402 + 7488TIP3 OH245022 4.944 0.200 3.186 0.0038 -0.2922 0.0088 + 7488TIP3 H145023 5.031 0.173 3.214 0.6214 2.8451 1.4891 + 7488TIP3 H245024 4.889 0.187 3.263 -0.5050 -0.6538 -0.3999 + 7489TIP3 OH245025 0.892 6.336 8.197 -0.6684 0.0449 -0.1206 + 7489TIP3 H145026 0.971 6.370 8.154 -0.3664 -0.4662 0.0197 + 7489TIP3 H245027 0.821 6.387 8.159 -0.0911 2.1282 1.3962 + 7490TIP3 OH245028 7.380 5.992 8.526 0.0323 0.1668 -0.3805 + 7490TIP3 H145029 7.427 5.922 8.572 -0.2900 1.8397 2.7604 + 7490TIP3 H245030 7.300 5.950 8.495 0.7721 -1.3039 -0.4147 + 7491TIP3 OH245031 0.743 0.498 1.699 -0.3721 0.6098 -0.2530 + 7491TIP3 H145032 0.812 0.563 1.685 0.6102 -0.1851 0.6687 + 7491TIP3 H245033 0.791 0.418 1.724 -1.6556 0.1923 0.9764 + 7492TIP3 OH245034 3.561 0.897 9.337 0.0460 0.0804 -0.4453 + 7492TIP3 H145035 3.618 0.938 9.272 0.9151 -0.3008 0.0497 + 7492TIP3 H245036 3.613 0.823 9.371 -0.3334 0.3416 0.7548 + 7493TIP3 OH245037 7.028 3.619 8.055 0.1813 0.6952 0.1191 + 7493TIP3 H145038 6.933 3.619 8.068 0.0489 1.0438 -0.7507 + 7493TIP3 H245039 7.039 3.641 7.962 1.1435 1.6969 0.4529 + 7494TIP3 OH245040 0.415 1.610 2.297 0.3773 0.1268 0.3490 + 7494TIP3 H145041 0.407 1.595 2.391 -2.3184 -0.8857 0.0395 + 7494TIP3 H245042 0.356 1.683 2.279 0.8347 0.2840 -0.5676 + 7495TIP3 OH245043 5.963 1.342 8.383 0.1380 0.0427 0.0311 + 7495TIP3 H145044 5.904 1.370 8.314 0.8888 -0.5371 -0.8795 + 7495TIP3 H245045 5.919 1.267 8.424 -0.8976 1.1670 1.0747 + 7496TIP3 OH245046 1.535 4.109 9.422 -0.1679 0.0100 -0.1709 + 7496TIP3 H145047 1.520 4.033 9.478 -1.0537 -0.4516 -0.9972 + 7496TIP3 H245048 1.630 4.120 9.422 -0.1614 0.4217 1.8997 + 7497TIP3 OH245049 4.950 6.885 9.287 -0.1231 0.2624 -0.3430 + 7497TIP3 H145050 5.003 6.853 9.214 0.1394 1.4035 -0.6711 + 7497TIP3 H245051 4.926 6.974 9.262 -1.8932 -0.0919 -0.0272 + 7498TIP3 OH245052 1.524 2.588 8.060 0.9294 -0.3129 0.6623 + 7498TIP3 H145053 1.612 2.616 8.034 0.5721 -0.1187 -0.3853 + 7498TIP3 H245054 1.496 2.527 7.992 -0.5945 1.3128 -0.2786 + 7499TIP3 OH245055 1.135 2.286 1.309 0.5026 0.0269 0.7261 + 7499TIP3 H145056 1.200 2.344 1.349 -0.5354 0.5822 1.6315 + 7499TIP3 H245057 1.058 2.341 1.297 0.9069 0.0822 -2.6100 + 7500TIP3 OH245058 6.977 4.451 3.188 0.3680 0.1017 0.0780 + 7500TIP3 H145059 6.963 4.360 3.211 -1.2806 0.3646 0.2521 + 7500TIP3 H245060 7.053 4.478 3.239 0.0823 -0.8201 1.0144 + 7501TIP3 OH245061 6.245 3.785 7.045 -0.0069 0.1509 0.8469 + 7501TIP3 H145062 6.209 3.789 6.956 -0.9087 -0.3436 1.1860 + 7501TIP3 H245063 6.314 3.852 7.045 1.0920 -0.9071 -0.6948 + 7502TIP3 OH245064 2.139 3.211 6.573 -0.4134 0.4395 -0.1600 + 7502TIP3 H145065 2.155 3.194 6.481 1.2789 -1.3121 0.3915 + 7502TIP3 H245066 2.044 3.223 6.579 -0.7035 -0.6609 -1.9358 + 7503TIP3 OH245067 1.937 2.335 7.941 0.2584 0.2481 -0.3180 + 7503TIP3 H145068 1.971 2.423 7.921 1.8265 -0.5839 -1.6359 + 7503TIP3 H245069 1.944 2.328 8.036 0.1418 1.5230 -0.1883 + 7504TIP3 OH245070 2.886 7.107 6.520 -0.2277 -0.2350 0.1735 + 7504TIP3 H145071 2.913 7.063 6.440 0.4201 -0.0485 0.2856 + 7504TIP3 H245072 2.865 7.197 6.493 0.1027 -0.1402 0.2349 + 7505TIP3 OH245073 4.861 2.651 9.551 -0.6636 -0.1605 0.4639 + 7505TIP3 H145074 4.879 2.745 9.564 -1.2997 -0.1330 1.2230 + 7505TIP3 H245075 4.818 2.624 9.632 -2.0227 -0.7227 -0.4187 + 7506TIP3 OH245076 6.572 2.592 1.866 0.1150 0.2561 0.0917 + 7506TIP3 H145077 6.567 2.600 1.961 0.0266 0.2029 0.0909 + 7506TIP3 H245078 6.494 2.543 1.841 0.8245 -0.9260 0.1220 + 7507TIP3 OH245079 7.075 3.300 6.738 -0.1132 0.0925 -0.1340 + 7507TIP3 H145080 7.084 3.213 6.776 -0.8057 0.2936 0.5343 + 7507TIP3 H245081 7.086 3.360 6.813 -1.0623 0.5132 -0.3080 + 7508TIP3 OH245082 5.497 3.387 8.827 0.2513 0.5384 0.2538 + 7508TIP3 H145083 5.533 3.302 8.801 -1.4157 -0.0284 -0.3087 + 7508TIP3 H245084 5.569 3.431 8.872 1.7066 -0.4595 -0.9888 + 7509TIP3 OH245085 5.686 3.920 2.141 -0.5661 0.0298 0.2067 + 7509TIP3 H145086 5.747 3.986 2.174 1.3529 -1.7625 0.4929 + 7509TIP3 H245087 5.606 3.968 2.122 1.0421 2.5908 -0.5364 + 7510TIP3 OH245088 7.543 0.021 7.181 0.0390 0.0682 -0.4820 + 7510TIP3 H145089 7.456 -0.004 7.212 0.1763 -0.1323 -0.2537 + 7510TIP3 H245090 7.556 -0.029 7.100 0.8541 -1.6860 0.6585 + 7511TIP3 OH245091 5.632 2.430 2.499 -0.0333 0.4606 -0.0944 + 7511TIP3 H145092 5.653 2.385 2.581 -0.3782 1.1765 0.3947 + 7511TIP3 H245093 5.717 2.442 2.457 0.2423 0.8266 0.5515 + 7512TIP3 OH245094 5.910 7.344 1.719 -0.1847 0.3437 0.4186 + 7512TIP3 H145095 5.938 7.269 1.667 -1.9236 0.1038 -0.2377 + 7512TIP3 H245096 5.814 7.338 1.720 -0.2842 1.5434 1.8708 + 7513TIP3 OH245097 2.055 0.634 8.030 -0.2009 0.2199 0.1004 + 7513TIP3 H145098 1.980 0.583 7.999 -1.2369 1.8332 -0.2007 + 7513TIP3 H245099 2.102 0.660 7.951 -0.4214 0.7834 0.1452 + 7514TIP3 OH245100 7.160 3.816 0.983 0.1554 -0.7459 0.1890 + 7514TIP3 H145101 7.242 3.843 1.023 0.4258 -0.7192 -0.3674 + 7514TIP3 H245102 7.187 3.766 0.905 -0.3093 2.3690 -2.1459 + 7515TIP3 OH245103 6.655 5.184 0.744 -0.0866 -0.3052 -0.1949 + 7515TIP3 H145104 6.666 5.099 0.702 1.9857 0.4109 -1.2587 + 7515TIP3 H245105 6.673 5.248 0.675 -3.7791 1.1539 -0.0320 + 7516TIP3 OH245106 2.520 0.724 9.130 0.3974 -0.2954 -0.2407 + 7516TIP3 H145107 2.502 0.726 9.224 -3.2303 -0.1341 -0.7999 + 7516TIP3 H245108 2.528 0.630 9.110 0.0472 -0.3902 0.0496 + 7517TIP3 OH245109 1.576 7.388 1.927 -0.5515 0.2842 -0.1445 + 7517TIP3 H145110 1.666 7.368 1.899 -1.2011 -0.3922 -1.8907 + 7517TIP3 H245111 1.529 7.306 1.915 -1.3092 0.5000 1.2444 + 7518TIP3 OH245112 3.396 3.889 1.317 0.0504 -0.9827 0.2920 + 7518TIP3 H145113 3.431 3.831 1.250 -0.3680 0.0964 -0.8839 + 7518TIP3 H245114 3.390 3.833 1.395 0.6357 -2.2336 -0.5212 + 7519TIP3 OH245115 0.647 7.241 2.190 -0.1423 0.0385 -0.2620 + 7519TIP3 H145116 0.612 7.283 2.269 -0.9747 1.4684 -1.3382 + 7519TIP3 H245117 0.715 7.302 2.160 -0.0666 -0.3282 -0.8369 + 7520TIP3 OH245118 1.713 5.480 0.493 -0.1553 0.0554 -0.2355 + 7520TIP3 H145119 1.749 5.490 0.581 0.5811 0.7438 -0.6034 + 7520TIP3 H245120 1.759 5.545 0.440 -0.9662 0.0173 -1.0221 + 7521TIP3 OH245121 1.778 1.054 0.685 0.0526 0.2839 0.1179 + 7521TIP3 H145122 1.738 1.137 0.661 -0.7629 0.2403 1.2227 + 7521TIP3 H245123 1.863 1.078 0.724 -0.3114 0.6366 0.7148 + 7522TIP3 OH245124 7.453 5.353 0.573 -0.2514 -0.8442 -0.2897 + 7522TIP3 H145125 7.526 5.398 0.614 -0.5211 -0.2614 -0.4385 + 7522TIP3 H245126 7.435 5.278 0.631 -0.1441 -0.4593 0.2533 + 7523TIP3 OH245127 0.704 5.258 9.633 0.1680 -0.0952 0.3075 + 7523TIP3 H145128 0.692 5.324 9.566 -0.0498 -0.5146 -0.0703 + 7523TIP3 H245129 0.783 5.286 9.680 0.6557 -0.1098 -0.4834 + 7524TIP3 OH245130 6.612 5.699 7.376 -0.4069 0.0627 0.3445 + 7524TIP3 H145131 6.583 5.790 7.380 -0.5249 0.0136 0.6211 + 7524TIP3 H245132 6.569 5.663 7.299 0.3663 0.4925 -0.3095 + 7525TIP3 OH245133 3.238 4.374 7.591 0.2994 0.0069 -0.3414 + 7525TIP3 H145134 3.311 4.316 7.566 -0.2533 -0.9500 0.1821 + 7525TIP3 H245135 3.203 4.334 7.670 0.4413 1.5717 0.5518 + 7526TIP3 OH245136 6.093 6.369 2.669 0.2342 0.0357 -0.3919 + 7526TIP3 H145137 6.002 6.365 2.641 0.4982 -0.6802 -1.1751 + 7526TIP3 H245138 6.088 6.367 2.765 -0.5032 -2.2514 -0.4193 + 7527TIP3 OH245139 1.669 4.388 3.225 -0.2331 0.5477 1.1515 + 7527TIP3 H145140 1.656 4.467 3.277 -0.1285 1.2392 0.1742 + 7527TIP3 H245141 1.760 4.394 3.194 -0.7002 0.9021 -0.2524 + 7528TIP3 OH245142 5.529 5.197 8.604 -0.1421 0.1641 0.0079 + 7528TIP3 H145143 5.571 5.155 8.680 1.9032 -1.9836 -2.1557 + 7528TIP3 H245144 5.470 5.130 8.569 -0.3578 0.7929 -0.8616 + 7529TIP3 OH245145 1.504 2.935 8.343 0.5033 0.0385 0.5741 + 7529TIP3 H145146 1.410 2.948 8.328 0.7541 1.5281 0.1656 + 7529TIP3 H245147 1.534 2.888 8.266 0.2822 0.5314 0.1793 + 7530TIP3 OH245148 0.311 4.811 0.737 -0.4196 0.4925 0.2263 + 7530TIP3 H145149 0.303 4.862 0.817 -0.2273 1.8356 -0.5739 + 7530TIP3 H245150 0.342 4.874 0.671 -0.8490 -0.4962 -0.9737 + 7531TIP3 OH245151 6.347 1.660 8.199 0.4370 0.3757 -0.0421 + 7531TIP3 H145152 6.428 1.664 8.250 0.5028 0.7029 -0.1737 + 7531TIP3 H245153 6.374 1.622 8.115 0.2176 -0.7759 0.3824 + 7532TIP3 OH245154 2.855 1.123 2.173 -0.2665 -0.3802 -0.2830 + 7532TIP3 H145155 2.832 1.089 2.086 -0.6745 -0.7648 -0.0358 + 7532TIP3 H245156 2.925 1.065 2.203 -0.0680 -0.1952 -0.3926 + 7533TIP3 OH245157 2.278 2.359 7.965 -0.4443 -0.3553 0.2439 + 7533TIP3 H145158 2.370 2.335 7.968 0.3820 2.4486 3.7301 + 7533TIP3 H245159 2.234 2.294 8.019 -0.1196 -0.4738 0.3664 + 7534TIP3 OH245160 2.697 0.165 0.590 0.4100 0.1655 -0.8344 + 7534TIP3 H145161 2.684 0.248 0.636 -0.3032 -0.9534 1.1033 + 7534TIP3 H245162 2.772 0.181 0.532 0.1273 2.2102 -0.6971 + 7535TIP3 OH245163 4.334 7.455 10.094 0.4346 0.4178 0.4049 + 7535TIP3 H145164 4.325 7.506 10.014 1.3420 0.9401 0.6143 + 7535TIP3 H245165 4.259 7.481 10.148 0.3675 0.8131 0.1245 + 7536TIP3 OH245166 1.176 7.053 0.814 0.8015 0.4192 0.4378 + 7536TIP3 H145167 1.156 7.085 0.902 0.4021 0.8636 0.1833 + 7536TIP3 H245168 1.153 6.960 0.817 1.6878 0.2018 1.0851 + 7537TIP3 OH245169 0.729 1.499 8.990 -0.2706 -0.2893 -0.0055 + 7537TIP3 H145170 0.733 1.458 9.076 -2.5920 1.2807 0.9452 + 7537TIP3 H245171 0.640 1.480 8.958 0.0376 0.4182 -1.3974 + 7538TIP3 OH245172 4.462 1.293 9.758 0.1570 0.1851 -0.2945 + 7538TIP3 H145173 4.396 1.304 9.826 -0.3010 -0.4616 -0.6228 + 7538TIP3 H245174 4.533 1.246 9.801 0.0762 0.2047 -0.1391 + 7539TIP3 OH245175 4.775 0.387 0.458 0.1438 0.1730 0.0401 + 7539TIP3 H145176 4.684 0.367 0.436 0.4678 -0.5932 -0.6816 + 7539TIP3 H245177 4.773 0.408 0.552 -0.6699 -0.5345 0.1982 + 7540TIP3 OH245178 6.824 7.274 0.752 0.2084 -0.0986 0.1687 + 7540TIP3 H145179 6.904 7.224 0.773 1.0562 2.0571 2.7214 + 7540TIP3 H245180 6.818 7.271 0.657 1.9478 -2.3668 0.0378 + 7541TIP3 OH245181 4.663 6.842 8.157 0.2654 -1.1680 -0.5005 + 7541TIP3 H145182 4.604 6.804 8.222 0.1434 -1.5251 -0.8151 + 7541TIP3 H245183 4.721 6.770 8.133 0.9855 -0.7616 -0.0280 + 7542TIP3 OH245184 6.730 4.068 1.317 0.4449 0.4988 0.2057 + 7542TIP3 H145185 6.743 4.024 1.233 -0.2312 -1.0119 0.8510 + 7542TIP3 H245186 6.818 4.071 1.356 0.2578 -2.2100 1.0244 + 7543TIP3 OH245187 1.144 0.294 0.883 0.1028 -0.1762 -0.1609 + 7543TIP3 H145188 1.209 0.323 0.819 -0.0212 0.5605 0.0452 + 7543TIP3 H245189 1.083 0.241 0.831 -0.2342 0.7585 -0.7485 + 7544TIP3 OH245190 5.483 4.311 9.218 -0.0565 -0.1766 -0.2728 + 7544TIP3 H145191 5.400 4.274 9.189 -0.2606 1.2149 -1.6109 + 7544TIP3 H245192 5.467 4.338 9.308 -0.5404 -1.3400 0.0116 + 7545TIP3 OH245193 1.224 4.484 9.292 -0.5314 -0.2612 0.2538 + 7545TIP3 H145194 1.224 4.399 9.248 0.9520 -0.8842 1.3953 + 7545TIP3 H245195 1.178 4.542 9.230 1.4119 -1.0918 -2.1508 + 7546TIP3 OH245196 2.297 4.101 7.544 0.0091 -0.2961 0.0968 + 7546TIP3 H145197 2.281 4.196 7.540 -0.1689 -0.2527 1.4313 + 7546TIP3 H245198 2.365 4.086 7.479 0.1181 0.7761 -0.0637 + 7547TIP3 OH245199 5.440 1.866 0.799 0.1537 -0.2470 0.5937 + 7547TIP3 H145200 5.444 1.928 0.727 0.6716 1.0420 1.6743 + 7547TIP3 H245201 5.520 1.813 0.790 -0.3088 -0.8099 -0.3530 + 7548TIP3 OH245202 0.684 3.767 9.505 0.0954 -0.0113 -0.4231 + 7548TIP3 H145203 0.610 3.813 9.544 -1.0595 -1.9791 -0.1835 + 7548TIP3 H245204 0.672 3.779 9.411 -0.2488 0.0961 -0.3686 + 7549TIP3 OH245205 4.712 4.933 9.013 -0.6982 0.3051 0.6706 + 7549TIP3 H145206 4.664 5.013 8.992 0.7478 0.5158 -2.4301 + 7549TIP3 H245207 4.659 4.862 8.975 0.3605 0.3601 -1.0374 + 7550TIP3 OH245208 4.313 3.082 9.103 0.2821 0.5211 0.5366 + 7550TIP3 H145209 4.307 3.107 9.011 3.3950 -1.4849 -0.3798 + 7550TIP3 H245210 4.251 3.010 9.112 0.9832 -0.2393 -0.4451 + 7551TIP3 OH245211 6.617 1.700 0.517 0.0893 0.4433 0.3345 + 7551TIP3 H145212 6.582 1.624 0.471 0.5657 -0.3229 1.2188 + 7551TIP3 H245213 6.670 1.664 0.587 0.7961 1.5992 0.4197 + 7552TIP3 OH245214 3.135 5.573 7.433 0.1851 0.2421 -0.0154 + 7552TIP3 H145215 3.225 5.590 7.405 -0.4708 2.3687 -1.0313 + 7552TIP3 H245216 3.081 5.596 7.357 -1.1651 -3.0716 -0.2332 + 7553TIP3 OH245217 0.929 0.402 2.848 -0.6585 0.0876 0.0008 + 7553TIP3 H145218 0.996 0.450 2.799 -2.4614 2.0347 -0.6914 + 7553TIP3 H245219 0.979 0.344 2.906 1.5865 0.6067 -1.2969 + 7554TIP3 OH245220 5.019 3.962 1.489 -0.2387 -0.9871 0.0729 + 7554TIP3 H145221 4.954 3.956 1.419 -0.2456 -1.9745 0.1451 + 7554TIP3 H245222 5.014 3.877 1.533 0.5389 -0.7788 0.5842 + 7555TIP3 OH245223 4.093 0.296 1.582 0.5542 0.8612 0.1272 + 7555TIP3 H145224 4.078 0.202 1.590 -1.3600 1.1370 0.2822 + 7555TIP3 H245225 4.187 0.307 1.598 0.3515 -0.6830 3.1495 + 7556TIP3 OH245226 5.745 6.787 0.622 0.1341 -0.2162 -0.1863 + 7556TIP3 H145227 5.811 6.817 0.559 0.5175 -2.4233 -0.9222 + 7556TIP3 H245228 5.784 6.804 0.707 -0.2516 2.5187 -0.4422 + 7557TIP3 OH245229 1.443 0.095 0.767 -0.2667 0.0442 0.6999 + 7557TIP3 H145230 1.537 0.076 0.770 0.3580 2.7137 0.6672 + 7557TIP3 H245231 1.425 0.114 0.675 -0.4541 1.0094 0.9158 + 7558TIP3 OH245232 1.453 6.876 1.286 -0.3914 0.2439 -0.6985 + 7558TIP3 H145233 1.508 6.937 1.334 -0.4722 -0.5726 0.4800 + 7558TIP3 H245234 1.413 6.821 1.353 -0.5198 -0.9460 -1.6962 + 7559TIP3 OH245235 7.528 1.027 0.833 -0.2683 -0.0502 0.1472 + 7559TIP3 H145236 7.442 0.984 0.834 -0.9027 1.1324 -0.8809 + 7559TIP3 H245237 7.591 0.955 0.831 -1.2470 -0.9329 0.2649 + 7560TIP3 OH245238 2.967 5.338 2.591 0.7524 0.0833 -0.6348 + 7560TIP3 H145239 2.988 5.296 2.674 3.3188 -0.1578 -1.3192 + 7560TIP3 H245240 2.980 5.432 2.608 -1.7253 0.3673 -0.0015 + 7561TIP3 OH245241 3.720 5.213 2.708 -0.1719 -0.5864 -0.2045 + 7561TIP3 H145242 3.749 5.125 2.685 0.7986 0.2133 -2.3019 + 7561TIP3 H245243 3.656 5.235 2.640 -0.5921 0.2238 0.4452 + 7562TIP3 OH245244 4.598 4.264 1.909 0.3946 -0.5483 -0.0245 + 7562TIP3 H145245 4.654 4.334 1.876 0.3651 -0.3562 0.3354 + 7562TIP3 H245246 4.510 4.289 1.882 0.4788 -0.8586 -0.6048 + 7563TIP3 OH245247 1.058 7.219 7.935 -0.3090 -0.4296 -0.4526 + 7563TIP3 H145248 1.015 7.191 7.854 -0.3281 0.6077 -0.8207 + 7563TIP3 H245249 1.019 7.304 7.955 1.7404 0.7226 -0.9835 + 7564TIP3 OH245250 4.679 6.039 8.398 -0.3247 0.2026 -0.0626 + 7564TIP3 H145251 4.707 5.968 8.456 -2.1172 -0.3827 0.1711 + 7564TIP3 H245252 4.720 6.118 8.433 0.9661 -0.5801 0.2268 + 7565TIP3 OH245253 1.749 4.282 0.944 0.5895 0.0168 0.1659 + 7565TIP3 H145254 1.728 4.289 1.037 1.2972 -0.3141 0.3567 + 7565TIP3 H245255 1.688 4.216 0.911 1.3925 -1.0450 0.7442 + 7566TIP3 OH245256 0.495 5.537 2.146 0.2309 -0.2292 0.2486 + 7566TIP3 H145257 0.515 5.544 2.240 -0.6125 2.2293 0.2996 + 7566TIP3 H245258 0.515 5.623 2.110 -2.0376 -0.2449 -1.2898 + 7567TIP3 OH245259 0.071 6.022 2.090 0.0334 -0.2456 0.4818 + 7567TIP3 H145260 0.139 6.050 2.152 1.1599 -0.4687 -0.6232 + 7567TIP3 H245261 0.059 5.929 2.109 -1.3010 0.1666 1.8875 + 7568TIP3 OH245262 6.215 7.406 1.455 -0.1602 0.0521 0.3996 + 7568TIP3 H145263 6.124 7.377 1.452 0.3271 -1.5798 0.3163 + 7568TIP3 H245264 6.219 7.462 1.533 -1.2145 0.1222 0.4241 + 7569TIP3 OH245265 5.302 7.093 2.792 -0.1966 -0.0862 0.5495 + 7569TIP3 H145266 5.312 7.189 2.788 -0.7444 -0.0579 -0.7153 + 7569TIP3 H245267 5.372 7.064 2.850 1.2755 0.9044 -0.6652 + 7570TIP3 OH245268 1.362 3.038 2.619 -0.0735 0.4262 -0.3829 + 7570TIP3 H145269 1.359 2.955 2.668 -0.5613 0.1535 -0.8737 + 7570TIP3 H245270 1.435 3.027 2.558 -0.3914 0.1961 -0.7272 + 7571TIP3 OH245271 3.241 1.709 7.287 0.0579 -0.1262 -0.2669 + 7571TIP3 H145272 3.172 1.659 7.330 -0.6993 -2.1874 -3.5670 + 7571TIP3 H245273 3.309 1.645 7.266 1.6374 1.3135 0.2172 + 7572TIP3 OH245274 1.894 3.820 6.465 0.6475 -0.1148 -0.4195 + 7572TIP3 H145275 1.821 3.847 6.409 0.9323 2.0429 0.1575 + 7572TIP3 H245276 1.971 3.856 6.422 0.8359 1.9499 1.4519 + 7573TIP3 OH245277 5.422 3.375 6.611 0.0696 -0.7042 -0.1352 + 7573TIP3 H145278 5.364 3.306 6.579 0.3527 0.3465 -3.1562 + 7573TIP3 H245279 5.429 3.437 6.539 -0.2002 2.6022 2.4287 + 7574TIP3 OH245280 2.880 1.315 8.756 -0.3403 -0.3789 -0.1692 + 7574TIP3 H145281 2.929 1.385 8.799 1.2000 -1.3181 -0.3091 + 7574TIP3 H245282 2.939 1.239 8.759 -1.2839 -1.2095 -1.5125 + 7575TIP3 OH245283 4.222 2.227 2.930 0.3793 0.6247 -0.5013 + 7575TIP3 H145284 4.146 2.285 2.933 -0.1348 -0.0589 0.0428 + 7575TIP3 H245285 4.186 2.141 2.910 0.9899 0.2598 -0.0839 + 7576TIP3 OH245286 5.404 3.036 7.431 -0.0368 0.2813 -0.1131 + 7576TIP3 H145287 5.491 2.998 7.443 -0.1762 0.4074 1.4903 + 7576TIP3 H245288 5.418 3.107 7.368 0.9716 0.1326 -0.0839 + 7577TIP3 OH245289 6.751 3.767 0.450 0.1715 0.3615 0.1574 + 7577TIP3 H145290 6.749 3.732 0.539 -0.2617 -1.0034 -0.3643 + 7577TIP3 H245291 6.769 3.860 0.461 0.7865 0.0871 1.6308 + 7578TIP3 OH245292 7.168 6.175 1.333 0.6040 0.1247 -0.4500 + 7578TIP3 H145293 7.189 6.173 1.427 2.6986 -2.4394 -0.8569 + 7578TIP3 H245294 7.073 6.160 1.330 0.4367 0.5693 1.2555 + 7579TIP3 OH245295 7.063 0.339 3.501 0.1564 0.0259 0.5494 + 7579TIP3 H145296 7.068 0.310 3.593 0.4909 -0.7276 0.3058 + 7579TIP3 H245297 7.155 0.344 3.474 0.0829 0.9720 0.4736 + 7580TIP3 OH245298 0.873 3.604 7.786 -0.5440 -0.0258 -0.5160 + 7580TIP3 H145299 0.809 3.658 7.741 1.0532 0.6068 -2.1475 + 7580TIP3 H245300 0.956 3.651 7.776 0.7031 -2.1997 -1.0385 + 7581TIP3 OH245301 0.691 5.774 6.802 -0.0864 0.1263 -0.4208 + 7581TIP3 H145302 0.769 5.791 6.748 0.1163 0.9451 0.1077 + 7581TIP3 H245303 0.716 5.803 6.889 -0.6634 -0.5095 -0.0352 + 7582TIP3 OH245304 3.751 3.941 8.901 0.0094 0.3113 -0.1617 + 7582TIP3 H145305 3.715 3.858 8.932 1.7075 -0.4869 -0.2350 + 7582TIP3 H245306 3.712 3.953 8.814 1.8083 -1.8598 -1.3611 + 7583TIP3 OH245307 7.395 7.215 9.007 0.3837 0.2227 -0.1372 + 7583TIP3 H145308 7.369 7.125 8.987 -1.3134 0.5738 0.2981 + 7583TIP3 H245309 7.328 7.246 9.068 2.3105 0.9982 1.7083 + 7584TIP3 OH245310 6.225 2.366 0.538 -0.1614 0.0038 -0.4011 + 7584TIP3 H145311 6.292 2.368 0.607 -0.6203 -2.0260 0.1895 + 7584TIP3 H245312 6.274 2.366 0.456 0.5014 0.0033 -0.0111 + 7585TIP3 OH245313 0.547 3.706 7.753 0.1735 -0.4310 0.0998 + 7585TIP3 H145314 0.463 3.683 7.714 -0.2112 -1.6750 1.5301 + 7585TIP3 H245315 0.528 3.719 7.846 1.0660 2.2962 -0.0247 + 7586TIP3 OH245316 3.752 5.302 0.071 -0.2730 -0.0690 -0.2460 + 7586TIP3 H145317 3.747 5.227 0.011 -1.2179 -0.0661 -0.1901 + 7586TIP3 H245318 3.698 5.276 0.146 -0.7880 0.7463 -0.3208 + 7587TIP3 OH245319 2.488 3.069 8.266 -0.1134 0.2904 -0.2167 + 7587TIP3 H145320 2.461 2.984 8.232 0.1471 -0.5841 1.6131 + 7587TIP3 H245321 2.504 3.122 8.188 -0.5301 -1.2494 -1.4095 + 7588TIP3 OH245322 3.945 1.307 0.564 0.4959 0.1205 -0.0273 + 7588TIP3 H145323 4.015 1.329 0.626 -1.7926 1.6620 2.2120 + 7588TIP3 H245324 3.909 1.392 0.539 -0.6675 -0.6423 -1.0353 + 7589TIP3 OH245325 0.058 3.428 1.877 0.4797 -0.2649 -0.2670 + 7589TIP3 H145326 -0.010 3.378 1.831 -0.3498 0.8927 -0.3331 + 7589TIP3 H245327 0.134 3.423 1.820 0.6918 -2.1654 0.1288 + 7590TIP3 OH245328 0.953 3.440 8.216 0.9421 0.1657 -0.0343 + 7590TIP3 H145329 0.919 3.455 8.304 2.2810 -0.6462 0.6520 + 7590TIP3 H245330 0.952 3.344 8.207 2.3432 0.1580 -0.2607 + 7591TIP3 OH245331 6.985 0.531 2.758 0.2754 -0.3051 0.1500 + 7591TIP3 H145332 7.037 0.598 2.714 -0.2366 -0.0116 -0.0201 + 7591TIP3 H245333 6.983 0.558 2.850 -1.0980 0.7106 -0.1399 + 7592TIP3 OH245334 3.557 0.108 9.728 0.3269 0.4971 0.1513 + 7592TIP3 H145335 3.635 0.080 9.775 0.0830 -0.6906 -0.1076 + 7592TIP3 H245336 3.496 0.136 9.796 0.5855 0.3964 0.4254 + 7593TIP3 OH245337 1.258 0.167 1.560 0.0484 0.1484 0.6017 + 7593TIP3 H145338 1.214 0.116 1.492 -0.6101 1.1806 0.2218 + 7593TIP3 H245339 1.351 0.160 1.540 -0.1999 1.8236 -1.4739 + 7594TIP3 OH245340 2.969 0.130 0.137 -0.3190 -0.5621 0.0564 + 7594TIP3 H145341 2.930 0.184 0.068 0.3709 -0.5555 -0.3360 + 7594TIP3 H245342 2.962 0.040 0.104 0.9555 -0.4736 -0.5167 + 7595TIP3 OH245343 1.891 3.248 2.477 0.3013 -0.1338 -0.0729 + 7595TIP3 H145344 1.906 3.157 2.501 -1.2252 -0.9148 -1.8194 + 7595TIP3 H245345 1.975 3.276 2.439 1.2571 -0.2828 1.8012 + 7596TIP3 OH245346 5.153 3.710 9.801 0.2513 0.3251 -0.2572 + 7596TIP3 H145347 5.091 3.754 9.743 -0.5852 1.5117 1.4581 + 7596TIP3 H245348 5.128 3.738 9.889 1.7081 -1.1147 0.6723 + 7597TIP3 OH245349 1.097 2.444 9.622 0.3956 -0.6299 -0.1781 + 7597TIP3 H145350 1.147 2.493 9.688 1.9592 -0.9304 -1.0882 + 7597TIP3 H245351 1.164 2.399 9.571 -0.5456 1.2802 -3.3502 + 7598TIP3 OH245352 3.242 3.667 1.011 -0.0889 -0.2901 0.4121 + 7598TIP3 H145353 3.157 3.697 0.981 0.9130 1.4726 -0.7928 + 7598TIP3 H245354 3.242 3.573 0.992 -1.9945 -0.4897 1.1161 + 7599TIP3 OH245355 4.503 6.634 0.694 -0.2607 -0.3300 -0.5402 + 7599TIP3 H145356 4.537 6.634 0.604 0.3587 -0.0793 -0.3136 + 7599TIP3 H245357 4.550 6.705 0.737 -0.3305 -0.6406 0.0627 + 7600TIP3 OH245358 1.456 5.674 6.995 -0.0371 0.4689 0.2632 + 7600TIP3 H145359 1.539 5.705 6.959 0.0413 1.7163 1.4479 + 7600TIP3 H245360 1.430 5.741 7.058 -0.3128 -1.4229 2.3148 + 7601TIP3 OH245361 7.011 5.104 7.652 0.4211 -0.0371 0.6085 + 7601TIP3 H145362 6.950 5.039 7.616 -0.0528 1.8881 -2.4867 + 7601TIP3 H245363 6.954 5.172 7.688 0.7964 0.4615 0.2694 + 7602TIP3 OH245364 3.825 2.650 1.807 -0.1630 0.6814 0.3174 + 7602TIP3 H145365 3.810 2.556 1.795 -0.0203 0.9073 -2.0387 + 7602TIP3 H245366 3.780 2.671 1.889 0.7625 -1.6305 1.5063 + 7603TIP3 OH245367 0.182 7.130 0.414 0.2732 -0.0542 0.1352 + 7603TIP3 H145368 0.260 7.176 0.383 0.6384 -0.7815 -0.0373 + 7603TIP3 H245369 0.113 7.196 0.409 1.0019 0.8132 0.9328 + 7604TIP3 OH245370 2.380 2.461 9.945 -0.0696 -0.0719 -0.2919 + 7604TIP3 H145371 2.377 2.377 9.898 0.8954 -0.6134 0.5673 + 7604TIP3 H245372 2.472 2.470 9.971 -0.3821 0.7140 0.5838 + 7605TIP3 OH245373 1.245 6.213 2.063 0.2637 0.2117 0.6057 + 7605TIP3 H145374 1.241 6.261 2.145 0.1837 -1.6931 1.7653 + 7605TIP3 H245375 1.330 6.170 2.064 -0.2960 -0.9264 0.3485 + 7606TIP3 OH245376 4.643 2.714 0.301 0.0136 0.1185 0.2102 + 7606TIP3 H145377 4.593 2.635 0.281 -0.1153 0.8298 -2.8895 + 7606TIP3 H245378 4.735 2.688 0.287 0.0844 0.1502 0.6147 + 7607TIP3 OH245379 4.898 6.103 2.743 0.0156 -0.7469 0.5320 + 7607TIP3 H145380 4.936 6.174 2.795 0.9358 -0.6912 -0.1981 + 7607TIP3 H245381 4.812 6.136 2.716 0.2535 -0.0868 0.5601 + 7608TIP3 OH245382 7.179 6.191 6.557 -0.1243 0.0213 0.5262 + 7608TIP3 H145383 7.088 6.219 6.549 0.4258 1.3217 -1.9877 + 7608TIP3 H245384 7.175 6.095 6.552 -1.3744 0.0483 0.7963 + 7609TIP3 OH245385 3.361 2.463 8.692 0.0683 -0.1009 -1.0859 + 7609TIP3 H145386 3.331 2.462 8.601 -1.4678 -0.1477 -0.6180 + 7609TIP3 H245387 3.296 2.410 8.739 -0.5031 1.7958 0.4130 + 7610TIP3 OH245388 1.117 3.829 9.331 0.4496 -0.2455 -0.3099 + 7610TIP3 H145389 1.180 3.855 9.398 1.4727 -0.5116 -1.1473 + 7610TIP3 H245390 1.170 3.815 9.252 -0.6581 -0.4717 -1.0340 + 7611TIP3 OH245391 1.875 6.785 9.739 0.1473 0.1494 -0.0974 + 7611TIP3 H145392 1.938 6.837 9.689 0.3396 -0.2398 -0.2685 + 7611TIP3 H245393 1.823 6.740 9.673 -0.6070 0.8141 0.0403 + 7612TIP3 OH245394 4.335 5.462 3.271 -0.4900 -0.3534 0.5122 + 7612TIP3 H145395 4.260 5.422 3.227 0.0904 -0.8182 -0.0856 + 7612TIP3 H245396 4.376 5.516 3.203 -0.6359 0.3966 1.0107 + 7613TIP3 OH245397 3.150 4.351 9.428 0.5101 -0.7427 -0.0268 + 7613TIP3 H145398 3.239 4.387 9.434 0.7231 -1.4858 1.7329 + 7613TIP3 H245399 3.114 4.360 9.516 -0.7464 -1.5479 -0.4337 + 7614TIP3 OH245400 0.681 6.440 7.744 -0.3762 0.2876 -0.2560 + 7614TIP3 H145401 0.711 6.530 7.751 -1.1017 0.5099 0.0979 + 7614TIP3 H245402 0.626 6.439 7.666 1.1733 -0.3160 -1.4061 + 7615TIP3 OH245403 7.374 0.133 3.013 -0.2977 -0.3150 -0.4568 + 7615TIP3 H145404 7.340 0.223 3.010 0.4655 -0.0229 -0.7633 + 7615TIP3 H245405 7.302 0.081 3.049 -0.7583 0.4158 -0.2950 + 7616TIP3 OH245406 7.217 0.765 6.983 0.1394 0.4255 -0.7149 + 7616TIP3 H145407 7.242 0.685 6.936 -0.6872 -0.4759 0.3223 + 7616TIP3 H245408 7.121 0.759 6.990 0.2073 0.7323 0.7144 + 7617TIP3 OH245409 0.477 5.084 9.726 0.3770 0.2840 0.1659 + 7617TIP3 H145410 0.548 5.122 9.675 -1.8580 2.7432 -1.3668 + 7617TIP3 H245411 0.419 5.045 9.660 0.1338 -1.5267 1.3650 + 7618TIP3 OH245412 7.486 7.185 8.276 -0.0623 0.6909 0.2058 + 7618TIP3 H145413 7.424 7.216 8.343 -1.0945 0.2307 -0.5167 + 7618TIP3 H245414 7.480 7.250 8.206 0.1880 0.5811 0.0805 + 7619TIP3 OH245415 6.406 0.853 1.616 -0.0210 -0.2438 0.0754 + 7619TIP3 H145416 6.397 0.915 1.544 -0.8285 -2.5889 -2.0393 + 7619TIP3 H245417 6.467 0.787 1.583 -0.5277 -1.4786 1.4761 + 7620TIP3 OH245418 1.670 6.203 2.665 -0.5905 0.0327 0.0415 + 7620TIP3 H145419 1.637 6.234 2.749 -1.0645 1.9460 -0.7974 + 7620TIP3 H245420 1.762 6.181 2.682 -0.6232 0.6016 1.0169 + 7621TIP3 OH245421 6.815 5.430 0.414 0.5483 0.5837 -0.2793 + 7621TIP3 H145422 6.724 5.430 0.383 0.5710 1.0737 -0.3502 + 7621TIP3 H245423 6.827 5.343 0.452 -0.0704 0.6574 0.0917 + 7622TIP3 OH245424 1.544 3.976 9.664 0.6460 -0.2094 0.2413 + 7622TIP3 H145425 1.602 3.904 9.687 -0.5273 0.1018 5.3850 + 7622TIP3 H245426 1.570 4.047 9.722 -1.0545 2.0581 -1.5804 + 7623TIP3 OH245427 0.077 2.228 1.497 -0.1571 -0.3185 0.0416 + 7623TIP3 H145428 0.163 2.186 1.498 -0.2816 -0.6840 -1.7271 + 7623TIP3 H245429 0.085 2.302 1.557 0.7436 -1.5505 1.4942 + 7624TIP3 OH245430 2.304 2.540 0.472 0.1588 -0.1689 -0.0957 + 7624TIP3 H145431 2.245 2.580 0.536 -0.1538 -1.4647 0.4644 + 7624TIP3 H245432 2.390 2.577 0.493 -0.3177 1.2290 -0.4924 + 7625TIP3 OH245433 0.121 3.187 2.890 -0.1852 -0.9348 -0.2177 + 7625TIP3 H145434 0.034 3.219 2.913 0.2042 0.0265 -0.0478 + 7625TIP3 H245435 0.125 3.099 2.927 -2.1180 -2.1685 -2.6347 + 7626TIP3 OH245436 0.114 0.635 0.481 0.2766 -0.3018 0.3783 + 7626TIP3 H145437 0.056 0.578 0.431 -0.7699 -1.2071 2.4918 + 7626TIP3 H245438 0.169 0.575 0.531 1.5375 0.5587 0.0602 + 7627TIP3 OH245439 4.847 4.018 1.271 0.1182 -0.5423 -0.3988 + 7627TIP3 H145440 4.755 4.040 1.278 0.4779 0.9334 0.0075 + 7627TIP3 H245441 4.850 3.948 1.206 -1.2928 -0.7279 -0.2928 + 7628TIP3 OH245442 0.278 1.778 1.426 0.4572 -0.0513 -0.5442 + 7628TIP3 H145443 0.361 1.823 1.411 0.8463 -0.1214 1.1675 + 7628TIP3 H245444 0.216 1.847 1.446 0.4521 -0.1003 -0.3901 + 7629TIP3 OH245445 2.430 5.460 7.568 0.2120 -0.3544 -0.6640 + 7629TIP3 H145446 2.354 5.508 7.535 0.9235 0.3538 -1.3116 + 7629TIP3 H245447 2.494 5.465 7.497 1.3895 0.3043 0.4117 + 7630TIP3 OH245448 0.389 4.782 2.690 0.6370 0.2483 -0.8236 + 7630TIP3 H145449 0.442 4.859 2.714 1.7403 -0.8327 0.3672 + 7630TIP3 H245450 0.361 4.746 2.774 1.0961 -1.2906 -1.3024 + 7631TIP3 OH245451 5.894 3.252 8.060 0.2094 0.2092 0.0038 + 7631TIP3 H145452 5.870 3.190 8.129 0.4484 0.4618 0.3171 + 7631TIP3 H245453 5.886 3.202 7.979 -0.7530 0.1040 0.1512 + 7632TIP3 OH245454 3.814 3.700 8.286 -1.0459 0.4761 -0.6767 + 7632TIP3 H145455 3.791 3.607 8.285 -2.5065 0.7979 0.1352 + 7632TIP3 H245456 3.865 3.713 8.206 0.1770 -1.2419 -0.2220 + 7633TIP3 OH245457 0.011 5.493 9.754 -0.6461 -0.1338 -0.3553 + 7633TIP3 H145458 0.030 5.432 9.684 1.0163 0.1071 -0.1577 + 7633TIP3 H245459 0.032 5.445 9.834 1.3890 0.8566 -0.2236 + 7634TIP3 OH245460 0.646 2.106 2.200 -0.3864 0.7682 0.0626 + 7634TIP3 H145461 0.558 2.118 2.164 -0.0434 1.5221 -0.5840 + 7634TIP3 H245462 0.645 2.019 2.240 -0.9061 0.0384 -1.4729 + 7635TIP3 OH245463 3.047 5.992 8.126 0.3458 0.2828 -0.2325 + 7635TIP3 H145464 2.966 6.041 8.142 0.0292 -0.2613 -0.1277 + 7635TIP3 H245465 3.018 5.902 8.112 0.9497 0.0514 -0.0367 + 7636TIP3 OH245466 1.646 3.029 8.987 0.3347 -0.2561 -0.1938 + 7636TIP3 H145467 1.603 3.026 9.072 0.6020 -0.1514 -0.0543 + 7636TIP3 H245468 1.684 3.117 8.982 0.7053 -0.4156 -0.2276 + 7637TIP3 OH245469 7.422 6.014 2.624 -0.3422 -0.2038 0.0633 + 7637TIP3 H145470 7.390 5.966 2.700 -2.7236 0.9802 -0.1118 + 7637TIP3 H245471 7.384 6.102 2.633 2.7277 1.3160 -0.3296 + 7638TIP3 OH245472 0.663 4.535 7.035 0.1118 0.3248 0.7724 + 7638TIP3 H145473 0.594 4.568 6.977 0.3826 -0.3851 0.0324 + 7638TIP3 H245474 0.736 4.596 7.022 -0.4055 1.1661 1.6709 + 7639TIP3 OH245475 3.764 6.908 2.413 0.2319 0.2607 0.3230 + 7639TIP3 H145476 3.689 6.871 2.366 0.7261 -0.4280 0.0601 + 7639TIP3 H245477 3.750 6.884 2.504 0.4947 -0.5127 0.1708 + 7640TIP3 OH245478 7.483 1.985 8.996 0.3075 0.6438 0.1590 + 7640TIP3 H145479 7.553 2.018 8.940 -0.2166 2.4709 0.5042 + 7640TIP3 H245480 7.527 1.954 9.074 0.7981 1.1172 0.0761 + 7641TIP3 OH245481 1.896 4.141 9.865 -0.1524 0.3074 -0.4226 + 7641TIP3 H145482 1.840 4.091 9.806 0.5027 1.1255 -1.7782 + 7641TIP3 H245483 1.903 4.087 9.943 -1.9424 -0.2994 -0.6440 + 7642TIP3 OH245484 0.071 0.571 0.841 -0.0363 -0.2304 -0.0749 + 7642TIP3 H145485 0.019 0.549 0.764 1.1879 0.4214 -1.1355 + 7642TIP3 H245486 0.119 0.491 0.862 0.1819 -0.1984 -0.4484 + 7643TIP3 OH245487 5.081 1.215 2.319 -0.0547 -0.1799 0.4858 + 7643TIP3 H145488 5.111 1.250 2.402 2.3928 0.0125 -0.4058 + 7643TIP3 H245489 5.122 1.128 2.313 0.6290 0.2138 -0.9296 + 7644TIP3 OH245490 6.345 5.668 9.753 0.0684 0.3888 -0.1488 + 7644TIP3 H145491 6.337 5.657 9.658 -0.2216 0.0088 -0.0803 + 7644TIP3 H245492 6.340 5.579 9.789 2.9415 0.2165 0.0456 + 7645TIP3 OH245493 0.544 6.865 2.776 0.7916 -0.2266 -0.1532 + 7645TIP3 H145494 0.559 6.882 2.869 -1.2319 -1.3635 0.4407 + 7645TIP3 H245495 0.502 6.779 2.774 1.9185 -0.8040 -2.2393 + 7646TIP3 OH245496 4.431 7.147 8.535 0.7277 0.1295 0.0784 + 7646TIP3 H145497 4.482 7.225 8.557 0.6255 0.0167 0.7457 + 7646TIP3 H245498 4.436 7.093 8.614 1.3254 -0.8280 -0.5859 + 7647TIP3 OH245499 5.629 5.731 7.604 -0.0144 -0.3713 -0.8324 + 7647TIP3 H145500 5.659 5.650 7.645 -1.5350 -0.5499 -0.0103 + 7647TIP3 H245501 5.567 5.702 7.537 -0.7145 0.0991 -0.4005 + 7648TIP3 OH245502 4.560 0.162 2.683 0.2459 0.1358 -0.0027 + 7648TIP3 H145503 4.604 0.092 2.635 2.8066 0.8367 1.1118 + 7648TIP3 H245504 4.620 0.237 2.676 -0.9293 1.2749 1.3842 + 7649TIP3 OH245505 6.547 0.313 2.250 0.4570 0.0941 0.6053 + 7649TIP3 H145506 6.455 0.310 2.275 0.4225 1.1698 0.6427 + 7649TIP3 H245507 6.567 0.406 2.243 0.6362 -0.0864 -2.7387 + 7650TIP3 OH245508 1.393 0.959 0.545 0.0175 -0.2586 0.7747 + 7650TIP3 H145509 1.463 0.910 0.589 0.0207 0.8415 2.0323 + 7650TIP3 H245510 1.430 1.045 0.527 -0.5145 -0.1695 0.0372 + 7651TIP3 OH245511 6.926 6.890 1.726 -0.0007 -0.0263 -0.0835 + 7651TIP3 H145512 6.892 6.980 1.723 0.1060 -0.0015 -1.1758 + 7651TIP3 H245513 7.008 6.895 1.677 -0.2012 -0.8039 -0.5107 + 7652TIP3 OH245514 2.935 2.682 6.801 0.4414 0.0094 0.2519 + 7652TIP3 H145515 2.852 2.689 6.754 0.9122 -0.2536 -0.6565 + 7652TIP3 H245516 2.982 2.762 6.777 -0.3486 1.1928 2.4416 + 7653TIP3 OH245517 3.455 0.945 1.276 -0.5792 -0.2667 -0.1541 + 7653TIP3 H145518 3.525 0.894 1.235 -0.6603 0.0935 -0.7414 + 7653TIP3 H245519 3.379 0.933 1.219 -0.4026 1.1071 -0.7153 + 7654TIP3 OH245520 6.954 0.323 10.040 0.5116 0.2841 0.4399 + 7654TIP3 H145521 6.914 0.293 10.121 2.6055 -1.7908 0.7826 + 7654TIP3 H245522 6.890 0.384 10.003 -1.3312 -0.1857 2.6672 + 7655TIP3 OH245523 3.506 2.921 9.412 -0.4062 -0.9219 0.3084 + 7655TIP3 H145524 3.464 2.836 9.428 -0.7024 -0.6981 0.7328 + 7655TIP3 H245525 3.436 2.985 9.422 -0.0456 -0.5756 0.6445 + 7656TIP3 OH245526 5.648 4.894 7.314 -0.5824 0.6814 -0.2679 + 7656TIP3 H145527 5.714 4.950 7.272 0.7447 -0.5273 0.1449 + 7656TIP3 H245528 5.692 4.857 7.390 -1.0258 -1.7847 -1.1250 + 7657TIP3 OH245529 5.510 6.916 1.662 0.0193 0.3569 -0.6035 + 7657TIP3 H145530 5.515 6.910 1.757 -1.4424 -0.3795 -0.5555 + 7657TIP3 H245531 5.580 6.858 1.631 1.9932 2.2678 -0.0354 + 7658TIP3 OH245532 2.337 0.117 0.924 -0.5090 0.0503 -0.3029 + 7658TIP3 H145533 2.324 0.188 0.861 -1.5589 -0.2397 -0.4284 + 7658TIP3 H245534 2.334 0.160 1.010 -2.7524 -0.0109 -0.2935 + 7659TIP3 OH245535 4.499 1.351 2.520 -0.2336 0.0469 -0.0009 + 7659TIP3 H145536 4.562 1.324 2.453 -0.9321 0.2083 -0.7436 + 7659TIP3 H245537 4.439 1.277 2.527 -0.5768 0.3160 -0.0702 + 7660TIP3 OH245538 0.854 3.522 8.453 -0.1442 0.0151 -0.4545 + 7660TIP3 H145539 0.819 3.543 8.539 0.6840 0.8768 -0.3112 + 7660TIP3 H245540 0.827 3.595 8.398 -0.2158 -0.2701 -0.8029 + 7661TIP3 OH245541 0.517 1.044 2.261 0.2498 -0.2089 0.0635 + 7661TIP3 H145542 0.462 1.102 2.313 1.1867 -0.2294 1.1192 + 7661TIP3 H245543 0.599 1.038 2.311 0.6381 -1.4046 -0.6835 + 7662TIP3 OH245544 6.370 6.190 8.234 0.3171 -0.6641 0.4000 + 7662TIP3 H145545 6.378 6.261 8.171 1.4331 -0.7335 0.4476 + 7662TIP3 H245546 6.338 6.233 8.314 1.8745 -0.0232 0.7174 + 7663TIP3 OH245547 4.005 7.048 6.781 -0.2329 0.2141 0.0153 + 7663TIP3 H145548 3.954 7.014 6.708 0.2399 0.0483 -0.2469 + 7663TIP3 H245549 4.071 6.980 6.797 -0.7668 -0.0714 1.0527 + 7664TIP3 OH245550 2.404 4.548 8.197 0.1947 0.0644 0.1002 + 7664TIP3 H145551 2.397 4.629 8.146 0.8144 -0.8798 -1.5775 + 7664TIP3 H245552 2.429 4.482 8.133 4.1882 -0.6665 2.0808 + 7665TIP3 OH245553 0.789 4.434 1.581 0.7385 -0.2941 0.3764 + 7665TIP3 H145554 0.780 4.361 1.642 3.7605 -1.9964 -0.9680 + 7665TIP3 H245555 0.832 4.503 1.632 -0.7772 0.0646 1.2492 + 7666TIP3 OH245556 6.628 1.889 6.734 0.2047 -0.4363 -0.4479 + 7666TIP3 H145557 6.612 1.894 6.639 2.0125 -1.4483 -0.8408 + 7666TIP3 H245558 6.617 1.979 6.764 -3.3773 -0.5283 -1.0411 + 7667TIP3 OH245559 7.043 5.554 6.925 0.2348 -0.6235 -0.0740 + 7667TIP3 H145560 6.983 5.481 6.936 0.1088 -0.4209 0.6874 + 7667TIP3 H245561 7.130 5.514 6.929 0.1652 -0.7499 0.2641 + 7668TIP3 OH245562 5.163 0.636 2.508 -0.1150 -0.1436 -0.0020 + 7668TIP3 H145563 5.096 0.617 2.443 -0.1567 -0.0607 0.0172 + 7668TIP3 H245564 5.238 0.668 2.458 -0.4040 0.6256 0.0555 + 7669TIP3 OH245565 3.410 2.894 8.062 0.0768 0.0650 0.0047 + 7669TIP3 H145566 3.431 2.966 8.002 0.8685 0.1534 0.3823 + 7669TIP3 H245567 3.400 2.818 8.004 -0.4939 0.4150 -0.3695 + 7670TIP3 OH245568 3.538 2.056 8.432 0.4943 -0.1367 -0.3706 + 7670TIP3 H145569 3.499 1.997 8.367 -0.3978 -1.3264 1.1650 + 7670TIP3 H245570 3.574 1.998 8.498 0.1389 1.0414 0.8996 + 7671TIP3 OH245571 3.107 2.664 2.882 -0.1269 0.2923 0.3986 + 7671TIP3 H145572 3.023 2.698 2.849 0.8293 1.2566 -1.1614 + 7671TIP3 H245573 3.101 2.570 2.870 -1.7376 0.0974 2.1727 + 7672TIP3 OH245574 2.463 1.696 8.716 0.0263 0.1044 0.0299 + 7672TIP3 H145575 2.385 1.667 8.669 -0.5106 1.3532 0.1168 + 7672TIP3 H245576 2.531 1.703 8.649 -0.1099 -0.3379 -0.1584 + 7673TIP3 OH245577 6.816 5.239 7.400 0.6783 -0.6568 0.3560 + 7673TIP3 H145578 6.750 5.173 7.379 1.2229 -1.2626 0.4921 + 7673TIP3 H245579 6.860 5.257 7.317 -0.0764 0.2320 0.1354 + 7674TIP3 OH245580 0.813 5.469 2.831 -0.0390 -0.4110 -0.1049 + 7674TIP3 H145581 0.887 5.478 2.891 -0.0013 1.0142 -0.3226 + 7674TIP3 H245582 0.820 5.546 2.773 -1.5812 -0.3452 -0.2355 + 7675TIP3 OH245583 5.936 1.699 7.565 0.2092 0.5577 0.2822 + 7675TIP3 H145584 6.000 1.741 7.509 0.2276 1.3662 0.8961 + 7675TIP3 H245585 5.988 1.656 7.633 0.2226 -0.8982 -0.5897 + 7676TIP3 OH245586 6.418 5.925 8.130 0.0781 0.3040 0.3588 + 7676TIP3 H145587 6.365 5.921 8.050 0.3310 1.1860 0.1376 + 7676TIP3 H245588 6.400 6.011 8.166 -1.9223 -0.9413 2.6041 + 7677TIP3 OH245589 4.754 1.672 1.006 0.1756 0.8976 -0.3820 + 7677TIP3 H145590 4.731 1.764 1.019 0.0456 0.5745 2.3976 + 7677TIP3 H245591 4.709 1.626 1.077 2.2206 -0.9740 -0.1760 + 7678TIP3 OH245592 5.135 6.301 2.382 -0.1757 0.0413 1.2875 + 7678TIP3 H145593 5.161 6.383 2.426 0.0756 0.9363 -0.4284 + 7678TIP3 H245594 5.094 6.330 2.301 0.8940 -1.5515 0.1191 + 7679TIP3 OH245595 3.868 5.001 3.209 0.5108 -0.3131 -0.3799 + 7679TIP3 H145596 3.963 5.011 3.212 0.4458 0.3794 2.3569 + 7679TIP3 H245597 3.852 4.916 3.250 -0.0556 -0.1071 -0.1604 + 7680TIP3 OH245598 0.627 1.993 8.701 0.7562 0.2231 -0.1254 + 7680TIP3 H145599 0.672 2.022 8.781 0.3735 -0.0658 0.2007 + 7680TIP3 H245600 0.602 2.074 8.657 -0.3418 0.4042 0.7952 + 7681TIP3 OH245601 2.195 2.186 2.105 -0.2734 -0.0322 -0.0466 + 7681TIP3 H145602 2.155 2.187 2.191 -0.7128 1.6510 -0.2261 + 7681TIP3 H245603 2.257 2.113 2.107 -2.2421 -1.7526 0.7396 + 7682TIP3 OH245604 0.654 3.872 0.873 -0.2018 0.1366 0.6089 + 7682TIP3 H145605 0.738 3.835 0.846 0.4763 2.5599 -0.8754 + 7682TIP3 H245606 0.658 3.874 0.969 1.9932 1.3420 0.5542 + 7683TIP3 OH245607 1.481 7.306 8.406 -0.4731 -0.1697 -0.1465 + 7683TIP3 H145608 1.552 7.369 8.425 -2.9113 3.4094 -1.6721 + 7683TIP3 H245609 1.494 7.283 8.314 -1.4830 0.9379 -0.5967 + 7684TIP3 OH245610 1.131 6.544 7.317 0.0658 -0.0997 0.0810 + 7684TIP3 H145611 1.094 6.517 7.233 -0.3533 0.9327 -0.0739 + 7684TIP3 H245612 1.201 6.605 7.293 0.9280 -0.9242 0.4340 + 7685TIP3 OH245613 4.572 3.670 9.953 0.2448 0.0887 0.5666 + 7685TIP3 H145614 4.607 3.712 9.874 0.0507 0.5138 0.7029 + 7685TIP3 H245615 4.571 3.740 10.019 -0.5226 -0.0106 0.6686 + 7686TIP3 OH245616 3.078 4.740 1.114 0.7839 -0.3301 -0.4318 + 7686TIP3 H145617 3.163 4.725 1.157 -0.5570 -1.2331 2.1174 + 7686TIP3 H245618 3.032 4.799 1.174 0.1516 1.5060 -2.5972 + 7687TIP3 OH245619 0.156 6.239 8.925 -0.6997 -0.4724 -0.5307 + 7687TIP3 H145620 0.090 6.304 8.900 -0.1803 0.1370 -0.3614 + 7687TIP3 H245621 0.229 6.291 8.957 0.2747 -1.0877 -1.6819 + 7688TIP3 OH245622 4.589 6.815 7.291 0.4173 0.3834 0.5082 + 7688TIP3 H145623 4.606 6.733 7.245 -1.7469 -0.4475 1.0499 + 7688TIP3 H245624 4.547 6.872 7.226 -1.2687 -0.2493 0.9910 + 7689TIP3 OH245625 1.434 2.781 0.875 -0.4736 -0.7856 0.0028 + 7689TIP3 H145626 1.442 2.876 0.880 -1.4660 -0.6917 0.1430 + 7689TIP3 H245627 1.504 2.754 0.816 -2.2252 0.4056 -2.8738 + 7690TIP3 OH245628 5.333 6.592 9.149 -0.0971 -0.6026 0.1720 + 7690TIP3 H145629 5.313 6.513 9.100 1.4655 0.0641 -1.6363 + 7690TIP3 H245630 5.426 6.608 9.134 0.0061 0.6955 1.8245 + 7691TIP3 OH245631 2.193 5.602 9.461 -0.1562 -0.1630 -0.4943 + 7691TIP3 H145632 2.286 5.605 9.481 -0.1363 2.6690 -0.5129 + 7691TIP3 H245633 2.185 5.546 9.384 1.6524 0.3194 -1.0622 + 7692TIP3 OH245634 2.003 4.434 7.631 -0.4360 -0.5041 -0.1893 + 7692TIP3 H145635 1.995 4.529 7.640 -0.0806 -0.5251 0.4246 + 7692TIP3 H245636 2.005 4.419 7.536 1.8012 0.3282 -0.3351 + 7693TIP3 OH245637 3.978 6.738 1.748 -0.3470 -0.7459 0.2969 + 7693TIP3 H145638 4.003 6.709 1.835 0.6465 -0.7306 0.0347 + 7693TIP3 H245639 3.955 6.831 1.759 0.2580 -0.6136 0.4569 + 7694TIP3 OH245640 1.801 7.293 7.361 -0.5692 0.0234 0.2306 + 7694TIP3 H145641 1.819 7.259 7.274 -1.6140 -1.7070 0.6361 + 7694TIP3 H245642 1.724 7.349 7.350 -0.8342 -0.3667 0.0522 + 7695TIP3 OH245643 4.127 4.627 6.759 0.4780 1.0254 0.3950 + 7695TIP3 H145644 4.214 4.655 6.790 0.4775 2.5728 -0.8739 + 7695TIP3 H245645 4.066 4.660 6.825 0.7744 0.6143 0.8870 + 7696TIP3 OH245646 0.693 4.656 7.841 -0.2894 0.0462 0.2778 + 7696TIP3 H145647 0.712 4.641 7.748 0.1434 -1.6650 0.6160 + 7696TIP3 H245648 0.762 4.717 7.869 -0.4150 0.5680 -0.4920 + 7697TIP3 OH245649 5.619 0.893 2.017 0.6541 0.2760 0.1221 + 7697TIP3 H145650 5.687 0.954 1.989 0.0069 1.4145 0.9420 + 7697TIP3 H245651 5.657 0.849 2.093 1.2791 -0.6747 -0.7148 + 7698TIP3 OH245652 1.835 3.402 1.995 0.1384 0.7406 0.2804 + 7698TIP3 H145653 1.757 3.372 2.041 -2.3014 1.3785 -3.0528 + 7698TIP3 H245654 1.852 3.489 2.030 0.0043 0.2151 1.7219 + 7699TIP3 OH245655 0.244 3.890 7.721 -0.4836 0.1066 0.0311 + 7699TIP3 H145656 0.252 3.857 7.632 -0.7003 -1.9515 0.7168 + 7699TIP3 H245657 0.323 3.943 7.734 0.2379 -0.6757 -0.9522 + 7700TIP3 OH245658 5.898 5.824 9.007 0.1230 0.4562 -0.3298 + 7700TIP3 H145659 5.942 5.766 8.944 0.2105 0.6915 -0.4872 + 7700TIP3 H245660 5.821 5.856 8.960 0.2736 0.7580 -0.3739 + 7701TIP3 OH245661 6.803 6.385 7.909 -0.0930 -0.5542 0.0030 + 7701TIP3 H145662 6.810 6.376 7.814 0.7102 -1.9520 0.1770 + 7701TIP3 H245663 6.796 6.480 7.923 1.0877 -0.2302 -1.3717 + 7702TIP3 OH245664 4.813 4.601 7.875 -0.1464 0.1161 0.0010 + 7702TIP3 H145665 4.723 4.574 7.854 -0.4323 1.7820 -1.1392 + 7702TIP3 H245666 4.868 4.538 7.828 -0.7432 0.0166 -0.5778 + 7703TIP3 OH245667 5.346 3.172 0.399 -0.3507 0.4730 -0.1804 + 7703TIP3 H145668 5.391 3.089 0.412 -1.1633 0.0659 0.0881 + 7703TIP3 H245669 5.404 3.223 0.343 -0.1371 -0.5136 -0.8698 + 7704TIP3 OH245670 5.262 4.031 7.565 0.6800 -0.5777 0.5484 + 7704TIP3 H145671 5.229 3.965 7.505 -2.2517 -0.1053 1.4650 + 7704TIP3 H245672 5.348 4.054 7.531 -0.0778 -1.6380 -2.3752 + 7705TIP3 OH245673 2.839 0.312 7.592 -0.2450 0.4686 -0.4238 + 7705TIP3 H145674 2.923 0.322 7.547 0.7461 -0.9065 0.9945 + 7705TIP3 H245675 2.774 0.349 7.532 1.5761 3.5468 -0.6539 + 7706TIP3 OH245676 4.068 1.072 0.474 0.1250 -0.5975 0.3175 + 7706TIP3 H145677 4.020 1.154 0.472 1.3411 0.1308 -0.9853 + 7706TIP3 H245678 4.053 1.032 0.388 -0.3418 -1.6819 0.8832 + 7707TIP3 OH245679 5.333 0.015 1.377 0.2973 0.2311 0.5880 + 7707TIP3 H145680 5.349 0.063 1.296 -0.5801 -0.4435 0.0022 + 7707TIP3 H245681 5.241 0.030 1.396 0.2275 -0.5233 0.8563 + 7708TIP3 OH245682 3.809 3.887 1.698 0.4872 0.2098 -0.4106 + 7708TIP3 H145683 3.886 3.889 1.641 -0.9255 -0.2103 -2.4236 + 7708TIP3 H245684 3.842 3.915 1.784 2.5907 1.4181 -1.5381 + 7709TIP3 OH245685 0.684 0.876 0.544 0.3112 -0.5197 -0.0657 + 7709TIP3 H145686 0.644 0.963 0.540 -0.1648 -0.6666 1.1897 + 7709TIP3 H245687 0.614 0.815 0.521 0.2961 -0.6582 0.3432 + 7710TIP3 OH245688 5.392 2.673 9.807 -0.0629 -0.7192 -0.2099 + 7710TIP3 H145689 5.487 2.679 9.801 -0.1846 1.8557 -0.5788 + 7710TIP3 H245690 5.362 2.678 9.716 -0.6013 1.0410 0.0328 + 7711TIP3 OH245691 0.097 0.787 8.913 0.1230 0.0954 -0.1436 + 7711TIP3 H145692 0.048 0.736 8.849 -0.6897 1.0678 -0.3223 + 7711TIP3 H245693 0.031 0.820 8.973 0.6752 0.6337 0.1786 + 7712TIP3 OH245694 3.889 7.375 0.853 -0.3436 -0.0706 0.0998 + 7712TIP3 H145695 3.935 7.445 0.899 -0.7244 1.9132 -2.2925 + 7712TIP3 H245696 3.958 7.320 0.818 0.0902 0.5137 0.0162 + 7713TIP3 OH245697 4.222 3.383 2.438 -0.1825 0.2434 -0.5684 + 7713TIP3 H145698 4.192 3.346 2.522 1.1613 -1.5066 -0.8228 + 7713TIP3 H245699 4.246 3.473 2.460 -0.0324 -0.1173 0.8987 + 7714TIP3 OH245700 0.271 5.310 2.851 0.2924 0.1728 0.3663 + 7714TIP3 H145701 0.334 5.261 2.903 0.0262 0.2188 0.7337 + 7714TIP3 H245702 0.256 5.391 2.900 -1.2652 -0.5307 1.1207 + 7715TIP3 OH245703 2.323 3.712 9.031 0.4971 -0.3198 -0.3220 + 7715TIP3 H145704 2.404 3.756 9.004 -0.3432 1.9421 0.6145 + 7715TIP3 H245705 2.257 3.781 9.032 -1.3622 -2.0053 -0.5494 + 7716TIP3 OH245706 0.979 1.305 2.422 0.2826 -0.1290 0.2977 + 7716TIP3 H145707 1.059 1.338 2.464 0.2219 0.4183 -0.0023 + 7716TIP3 H245708 0.940 1.382 2.382 0.1579 -0.5760 -0.4681 + 7717TIP3 OH245709 5.776 0.687 2.650 0.4033 -0.1744 -0.1245 + 7717TIP3 H145710 5.692 0.730 2.665 0.3637 -0.1189 -0.4869 + 7717TIP3 H245711 5.830 0.711 2.725 0.5977 1.0377 -0.6222 + 7718TIP3 OH245712 1.509 6.417 8.068 -0.4383 -0.5689 -0.0537 + 7718TIP3 H145713 1.573 6.362 8.113 1.1105 -0.0556 -1.5710 + 7718TIP3 H245714 1.518 6.503 8.110 -0.7158 -0.7005 0.2785 + 7719TIP3 OH245715 3.939 2.867 2.373 -0.4573 -0.2398 -0.5651 + 7719TIP3 H145716 3.907 2.780 2.399 -0.0770 -0.1881 0.1127 + 7719TIP3 H245717 3.907 2.878 2.284 -3.0117 0.1370 0.2977 + 7720TIP3 OH245718 5.646 4.577 1.901 0.4187 -0.2065 0.4010 + 7720TIP3 H145719 5.587 4.574 1.826 1.7702 -0.5567 -0.6756 + 7720TIP3 H245720 5.661 4.670 1.916 -1.3573 -0.0349 1.5069 + 7721TIP3 OH245721 3.989 6.405 2.051 0.4588 -0.1848 -0.2577 + 7721TIP3 H145722 4.034 6.407 1.966 3.2983 -1.4929 1.1017 + 7721TIP3 H245723 3.901 6.439 2.032 1.1259 0.0109 -3.6078 + 7722TIP3 OH245724 5.759 1.974 8.470 -0.0308 -0.5898 0.5009 + 7722TIP3 H145725 5.784 1.893 8.424 -0.1577 1.1717 -2.9461 + 7722TIP3 H245726 5.748 1.946 8.562 2.9261 -3.8331 0.1063 + 7723TIP3 OH245727 4.633 1.618 2.376 0.2698 -0.0049 0.6954 + 7723TIP3 H145728 4.633 1.559 2.300 1.9165 0.2659 0.4363 + 7723TIP3 H245729 4.725 1.622 2.402 -0.0282 1.2969 1.6162 + 7724TIP3 OH245730 7.481 3.855 8.125 -0.6416 0.6130 0.5897 + 7724TIP3 H145731 7.387 3.857 8.143 -0.7806 0.9264 -0.1583 + 7724TIP3 H245732 7.488 3.873 8.032 0.1323 0.0651 0.5340 + 7725TIP3 OH245733 0.111 1.736 10.052 -0.0323 -0.5159 -0.3465 + 7725TIP3 H145734 0.078 1.721 10.140 -0.4882 0.0326 -0.4191 + 7725TIP3 H245735 0.190 1.789 10.065 -1.0399 1.0461 -0.3405 + 7726TIP3 OH245736 5.962 5.807 8.634 -0.0809 0.0546 0.6123 + 7726TIP3 H145737 5.916 5.828 8.552 0.1798 1.5326 0.8191 + 7726TIP3 H245738 6.027 5.741 8.608 0.9661 1.5212 -0.6916 + 7727TIP3 OH245739 6.869 6.733 9.777 -0.1963 0.3859 -0.3234 + 7727TIP3 H145740 6.915 6.817 9.776 2.8079 -1.1256 -0.3170 + 7727TIP3 H245741 6.848 6.718 9.869 1.9060 -0.1372 0.1114 + 7728TIP3 OH245742 0.136 0.351 1.755 -0.0382 -0.4770 0.3883 + 7728TIP3 H145743 0.088 0.316 1.680 -0.2734 0.7700 -0.0669 + 7728TIP3 H245744 0.216 0.387 1.718 -1.0716 1.9945 0.3817 + 7729TIP3 OH245745 4.192 1.423 1.798 -0.0022 0.3629 0.6908 + 7729TIP3 H145746 4.214 1.380 1.715 0.6889 -0.2550 1.1810 + 7729TIP3 H245747 4.158 1.508 1.772 0.2622 0.2063 -0.2284 + 7730TIP3 OH245748 0.781 7.472 10.036 0.4380 -0.0988 0.1548 + 7730TIP3 H145749 0.721 7.398 10.024 0.8335 -0.4393 0.2604 + 7730TIP3 H245750 0.856 7.434 10.081 1.4111 -0.0121 -1.3345 + 7731TIP3 OH245751 4.612 5.905 9.403 -0.0287 0.6382 -0.2409 + 7731TIP3 H145752 4.662 5.965 9.347 0.7257 -0.3200 -0.6223 + 7731TIP3 H245753 4.530 5.891 9.355 0.9299 -0.7890 -1.5445 + 7732TIP3 OH245754 3.399 5.501 1.777 -0.0372 -0.0404 0.4286 + 7732TIP3 H145755 3.415 5.541 1.691 -0.1961 -0.8375 0.0144 + 7732TIP3 H245756 3.328 5.553 1.815 0.9401 1.1627 0.6620 + 7733TIP3 OH245757 5.852 7.218 1.342 0.1213 -0.2828 0.7502 + 7733TIP3 H145758 5.944 7.194 1.354 0.0012 -1.0362 0.2044 + 7733TIP3 H245759 5.803 7.146 1.381 -0.2402 -1.2584 -1.3625 + 7734TIP3 OH245760 0.611 5.725 8.303 -0.0251 0.0218 -0.0906 + 7734TIP3 H145761 0.557 5.715 8.225 -0.3374 -2.3993 0.3624 + 7734TIP3 H245762 0.548 5.731 8.375 0.2340 2.9402 0.0287 + 7735TIP3 OH245763 5.242 4.026 9.747 0.2433 0.2230 0.1218 + 7735TIP3 H145764 5.199 4.064 9.670 1.7752 1.0018 -0.3922 + 7735TIP3 H245765 5.279 3.943 9.716 2.1861 1.2427 -0.4670 + 7736TIP3 OH245766 6.648 7.019 1.489 0.2780 -0.6902 0.7598 + 7736TIP3 H145767 6.652 6.926 1.510 0.5877 -0.7801 0.3100 + 7736TIP3 H245768 6.697 7.062 1.559 0.3984 -0.8907 0.7991 + 7737TIP3 OH245769 7.380 2.771 0.080 -0.1314 -0.3152 -0.5230 + 7737TIP3 H145770 7.294 2.768 0.039 -1.4792 -2.4025 2.1476 + 7737TIP3 H245771 7.387 2.859 0.115 -1.4927 -0.3269 -0.1833 + 7738TIP3 OH245772 6.698 5.078 7.898 -0.1192 -0.1979 0.2218 + 7738TIP3 H145773 6.746 5.041 7.972 0.9559 1.8065 0.5846 + 7738TIP3 H245774 6.672 5.166 7.928 -1.8771 -0.2995 -0.8751 + 7739TIP3 OH245775 7.137 4.910 1.217 -0.0029 -1.0273 -0.1202 + 7739TIP3 H145776 7.114 4.817 1.218 0.5403 -1.1774 -1.0205 + 7739TIP3 H245777 7.092 4.945 1.140 -1.8293 -0.0924 1.2756 + 7740TIP3 OH245778 3.351 6.589 0.113 0.6154 0.9406 -0.7097 + 7740TIP3 H145779 3.404 6.539 0.051 -1.1483 -1.5775 -0.3484 + 7740TIP3 H245780 3.308 6.656 0.060 -1.4340 -1.5956 -2.5195 + 7741TIP3 OH245781 4.316 5.587 9.050 -0.5091 -0.3988 -0.3739 + 7741TIP3 H145782 4.345 5.668 9.006 0.1329 0.2716 1.2203 + 7741TIP3 H245783 4.325 5.606 9.143 -0.6235 -2.2363 0.0382 + 7742TIP3 OH245784 5.730 6.231 7.751 -0.6206 -0.2219 -0.3018 + 7742TIP3 H145785 5.747 6.143 7.718 0.2638 -0.0578 -0.3082 + 7742TIP3 H245786 5.810 6.279 7.733 -0.0295 -0.1467 2.2149 + 7743TIP3 OH245787 4.570 0.842 8.523 -0.8859 0.2118 -0.0129 + 7743TIP3 H145788 4.602 0.918 8.474 -1.3301 -0.6377 -1.7039 + 7743TIP3 H245789 4.647 0.786 8.533 -0.2479 1.3915 2.3808 + 7744TIP3 OH245790 6.742 1.134 2.984 0.7308 -1.0442 -0.2227 + 7744TIP3 H145791 6.655 1.123 3.024 1.2978 -0.1939 1.3281 + 7744TIP3 H245792 6.761 1.048 2.946 0.2486 -2.0292 1.6071 + 7745TIP3 OH245793 7.270 4.301 8.379 0.3306 -0.6257 -0.7279 + 7745TIP3 H145794 7.313 4.274 8.298 -0.5391 1.9726 -2.1967 + 7745TIP3 H245795 7.328 4.368 8.416 -0.0809 -0.5993 -0.1065 + 7746TIP3 OH245796 5.487 4.352 8.458 -0.4189 0.3182 -0.3977 + 7746TIP3 H145797 5.457 4.291 8.525 -2.0225 0.6711 -0.7421 + 7746TIP3 H245798 5.507 4.432 8.506 1.0040 -0.2212 -0.0371 + 7747TIP3 OH245799 4.199 2.856 2.223 -0.0805 -0.0796 -0.0983 + 7747TIP3 H145800 4.184 2.818 2.136 -2.3118 0.4457 -0.0046 + 7747TIP3 H245801 4.124 2.826 2.275 0.3442 0.9844 1.1695 + 7748TIP3 OH245802 4.426 0.976 9.968 0.7569 -0.1054 0.1810 + 7748TIP3 H145803 4.493 1.044 9.960 -1.4045 2.3330 1.4430 + 7748TIP3 H245804 4.405 0.952 9.877 2.0817 0.3335 -0.2673 + 7749TIP3 OH245805 3.147 7.020 8.381 -0.4377 -0.3734 0.2143 + 7749TIP3 H145806 3.117 7.002 8.291 -0.7397 -0.0670 0.2524 + 7749TIP3 H245807 3.067 7.042 8.429 -0.4011 -1.3649 0.7661 + 7750TIP3 OH245808 5.340 5.571 10.035 -0.1369 -0.1621 -0.2739 + 7750TIP3 H145809 5.335 5.563 10.130 1.7445 0.0973 -0.1258 + 7750TIP3 H245810 5.255 5.538 10.004 -0.8781 -0.0319 1.4824 + 7751TIP3 OH245811 2.711 4.179 8.735 -0.2933 0.8896 -0.7578 + 7751TIP3 H145812 2.785 4.189 8.675 3.6984 -2.6898 2.8496 + 7751TIP3 H245813 2.734 4.234 8.810 -0.8245 -0.9360 0.7991 + 7752TIP3 OH245814 2.362 1.614 8.171 -0.4894 -0.3279 -0.2424 + 7752TIP3 H145815 2.278 1.658 8.179 -0.7334 -0.7982 -0.1537 + 7752TIP3 H245816 2.370 1.594 8.078 0.2984 1.1921 -0.5258 + 7753TIP3 OH245817 5.266 5.255 0.178 0.6339 -0.3555 0.9074 + 7753TIP3 H145818 5.199 5.295 0.123 2.5893 -1.2135 -2.3450 + 7753TIP3 H245819 5.322 5.328 0.204 -0.5802 0.1271 2.3116 + 7754TIP3 OH245820 0.657 6.730 7.656 -0.3995 -0.1709 -0.0716 + 7754TIP3 H145821 0.705 6.717 7.575 -1.6162 -0.4010 -0.7786 + 7754TIP3 H245822 0.573 6.768 7.629 -1.3252 -1.4081 0.9319 + 7755TIP3 OH245823 5.982 6.018 8.336 0.1135 -0.0326 0.0581 + 7755TIP3 H145824 5.903 6.052 8.376 -1.3957 -0.4652 -2.3233 + 7755TIP3 H245825 5.952 5.981 8.252 2.4259 -2.5234 0.1883 + 7756TIP3 OH245826 2.566 5.566 1.910 -0.5118 -0.1545 -0.1027 + 7756TIP3 H145827 2.558 5.651 1.951 1.7324 0.5465 -0.9955 + 7756TIP3 H245828 2.575 5.585 1.816 -0.5089 -1.4168 -0.3820 + 7757TIP3 OH245829 1.287 5.652 1.399 -0.2107 -1.0785 -0.2430 + 7757TIP3 H145830 1.330 5.651 1.314 1.3985 1.7606 0.4203 + 7757TIP3 H245831 1.319 5.573 1.443 2.3816 -0.4210 -0.7618 + 7758TIP3 OH245832 5.836 6.842 0.921 0.4994 -0.2072 0.1567 + 7758TIP3 H145833 5.877 6.875 1.001 1.7519 0.5287 -0.7492 + 7758TIP3 H245834 5.840 6.747 0.929 -0.0122 -0.1534 1.2544 + 7759TIP3 OH245835 1.537 6.614 7.564 0.5515 0.0477 0.4300 + 7759TIP3 H145836 1.614 6.603 7.509 0.7070 -1.5062 0.9205 + 7759TIP3 H245837 1.562 6.574 7.648 -0.7528 -0.4119 0.6183 + 7760TIP3 OH245838 1.843 5.979 9.537 -0.2311 -0.0290 -0.4568 + 7760TIP3 H145839 1.832 5.994 9.631 -0.3137 0.2553 -0.5104 + 7760TIP3 H245840 1.894 5.899 9.531 0.4435 0.3665 -0.1530 + 7761TIP3 OH245841 3.832 1.618 2.338 0.9898 -0.1277 0.2488 + 7761TIP3 H145842 3.897 1.548 2.333 0.6077 -0.4967 0.4516 + 7761TIP3 H245843 3.776 1.605 2.262 1.2199 0.2671 0.0038 + 7762TIP3 OH245844 2.143 2.736 8.266 0.8233 0.0199 0.3154 + 7762TIP3 H145845 2.176 2.647 8.275 0.5876 -0.2148 -0.9614 + 7762TIP3 H245846 2.088 2.734 8.188 1.8365 1.5750 -0.4965 + 7763TIP3 OH245847 6.297 0.790 0.171 0.0656 -0.5893 0.6699 + 7763TIP3 H145848 6.387 0.797 0.202 0.6693 0.7816 -1.1810 + 7763TIP3 H245849 6.305 0.752 0.083 -0.6219 3.2131 -1.2838 + 7764TIP3 OH245850 5.432 0.665 2.355 -0.4253 -0.3228 0.7555 + 7764TIP3 H145851 5.384 0.604 2.298 0.0236 -0.4868 0.5517 + 7764TIP3 H245852 5.487 0.608 2.410 -2.1751 -0.3162 2.6511 + 7765TIP3 OH245853 6.593 2.328 9.925 0.2953 0.5543 0.1669 + 7765TIP3 H145854 6.685 2.341 9.901 0.4000 1.0419 0.8021 + 7765TIP3 H245855 6.544 2.371 9.855 0.5957 1.9538 0.7851 + 7766TIP3 OH245856 3.465 2.435 10.083 0.0922 0.1992 -0.7469 + 7766TIP3 H145857 3.440 2.440 9.991 -0.4308 1.0009 -0.5664 + 7766TIP3 H245858 3.387 2.403 10.128 0.2579 0.0813 -0.5384 + 7767TIP3 OH245859 5.082 7.090 0.159 -0.5318 0.7869 -0.4858 + 7767TIP3 H145860 5.035 7.154 0.106 -1.1991 0.7198 0.0120 + 7767TIP3 H245861 5.078 7.124 0.248 -0.4613 0.2995 -0.2923 + 7768TIP3 OH245862 2.060 2.807 0.146 -0.4342 0.2566 1.1768 + 7768TIP3 H145863 2.092 2.717 0.134 0.6301 0.2828 3.2850 + 7768TIP3 H245864 2.059 2.844 0.058 0.7279 -1.2970 0.4550 + 7769TIP3 OH245865 6.625 0.064 2.253 0.2887 -0.1697 0.2524 + 7769TIP3 H145866 6.580 0.148 2.255 -0.8036 -0.6639 -1.2402 + 7769TIP3 H245867 6.705 0.080 2.203 0.6945 0.2276 1.0150 + 7770TIP3 OH245868 0.644 4.034 7.684 -0.6828 -0.1306 -0.1662 + 7770TIP3 H145869 0.608 4.122 7.685 -0.2533 0.0438 0.6535 + 7770TIP3 H245870 0.629 4.001 7.772 -1.1130 -0.9902 -0.5519 + 7771TIP3 OH245871 6.817 7.329 10.048 0.2398 -0.0381 0.0264 + 7771TIP3 H145872 6.857 7.410 10.080 1.9447 -0.5736 -0.6549 + 7771TIP3 H245873 6.766 7.355 9.972 -0.9005 0.6809 1.0031 + 7772TIP3 OH245874 0.888 1.638 0.141 0.0165 -0.2634 -0.2217 + 7772TIP3 H145875 0.959 1.598 0.090 0.4302 -0.2930 0.3609 + 7772TIP3 H245876 0.933 1.703 0.196 -0.1597 -1.4621 1.3903 + 7773TIP3 OH245877 6.716 6.374 1.552 -0.3993 0.5665 0.0090 + 7773TIP3 H145878 6.732 6.401 1.643 -0.8569 1.8026 -0.2600 + 7773TIP3 H245879 6.634 6.326 1.555 -0.3449 0.4887 0.2670 + 7774TIP3 OH245880 4.080 1.500 7.968 0.5414 -0.3131 -0.0226 + 7774TIP3 H145881 4.048 1.411 7.979 -0.1117 -0.2384 -1.1681 + 7774TIP3 H245882 4.010 1.545 7.920 1.2219 0.5835 -0.1986 + 7775TIP3 OH245883 0.536 5.399 2.399 -0.1517 0.3857 0.2991 + 7775TIP3 H145884 0.515 5.412 2.491 3.6572 -0.5241 1.4782 + 7775TIP3 H245885 0.513 5.308 2.382 0.4253 0.1278 0.8293 + 7776TIP3 OH245886 0.860 4.877 6.388 0.6055 -0.0369 -0.5113 + 7776TIP3 H145887 0.938 4.926 6.417 0.4164 0.3197 -0.5947 + 7776TIP3 H245888 0.791 4.943 6.384 0.8280 0.1250 -2.6455 + 7777TIP3 OH245889 2.151 6.954 7.259 0.8291 0.1937 -0.1197 + 7777TIP3 H145890 2.158 6.988 7.348 -1.5413 2.6288 -0.7362 + 7777TIP3 H245891 2.135 6.860 7.271 -0.3131 0.6054 2.0887 + 7778TIP3 OH245892 3.997 7.089 8.315 0.4337 -0.5734 -0.2323 + 7778TIP3 H145893 4.048 7.012 8.290 -0.6635 -1.2718 -0.3941 + 7778TIP3 H245894 3.975 7.132 8.232 -0.3524 -1.0144 -0.2590 + 7779TIP3 OH245895 5.910 4.047 7.228 -0.3729 -0.3659 0.3947 + 7779TIP3 H145896 5.965 4.126 7.225 -1.8825 0.7001 -1.3992 + 7779TIP3 H245897 5.879 4.044 7.319 0.6052 0.4619 0.7841 + 7780TIP3 OH245898 4.227 0.181 7.727 -0.3742 0.1586 -0.4669 + 7780TIP3 H145899 4.226 0.109 7.664 -0.1115 1.2829 -1.8300 + 7780TIP3 H245900 4.293 0.241 7.692 -0.3162 0.8820 0.8371 + 7781TIP3 OH245901 1.442 6.547 2.413 0.5232 -0.3774 -0.2500 + 7781TIP3 H145902 1.378 6.586 2.472 -1.4510 -0.2419 -2.3359 + 7781TIP3 H245903 1.521 6.598 2.426 0.2289 -0.4530 2.3192 + 7782TIP3 OH245904 4.265 6.976 7.547 -0.1011 -0.2524 0.3887 + 7782TIP3 H145905 4.206 6.929 7.606 0.3763 -1.2498 0.0855 + 7782TIP3 H245906 4.332 6.912 7.523 0.8404 0.7185 0.3375 + 7783TIP3 OH245907 3.964 2.555 2.151 -0.9004 0.4829 -0.6926 + 7783TIP3 H145908 4.022 2.483 2.179 0.6094 1.5024 -1.0701 + 7783TIP3 H245909 3.877 2.515 2.147 -0.1918 -1.1973 -0.4051 + 7784TIP3 OH245910 7.464 5.498 2.260 0.1673 -0.3947 0.7564 + 7784TIP3 H145911 7.536 5.522 2.202 0.5050 -0.2860 1.2178 + 7784TIP3 H245912 7.467 5.403 2.265 0.6122 -0.3568 1.2013 + 7785TIP3 OH245913 6.220 1.171 9.370 -0.3531 -0.1480 -0.2247 + 7785TIP3 H145914 6.255 1.115 9.440 0.2956 -0.4284 -0.7632 + 7785TIP3 H245915 6.125 1.165 9.380 -0.2718 0.4783 1.1508 + 7786TIP3 OH245916 2.587 5.338 10.046 0.5236 -0.5986 0.4483 + 7786TIP3 H145917 2.498 5.351 10.079 -0.2538 -0.6632 -1.5069 + 7786TIP3 H245918 2.582 5.256 9.996 0.9856 0.6811 -1.8202 + 7787TIP3 OH245919 3.922 0.652 9.075 -0.0099 -0.3179 -0.5030 + 7787TIP3 H145920 3.990 0.719 9.088 0.0308 -0.3927 -0.3151 + 7787TIP3 H245921 3.859 0.692 9.015 -1.0999 0.7108 1.2374 + 7788TIP3 OH245922 5.115 5.589 7.902 -0.0583 -0.2193 -0.4634 + 7788TIP3 H145923 5.134 5.627 7.987 1.3182 0.2617 -0.9481 + 7788TIP3 H245924 5.168 5.641 7.840 0.0909 -1.4503 -1.4191 + 7789TIP3 OH245925 7.313 2.598 7.715 -0.5528 0.0063 0.3328 + 7789TIP3 H145926 7.237 2.552 7.681 -0.9169 0.5159 0.4470 + 7789TIP3 H245927 7.344 2.543 7.787 -0.7312 -0.2679 0.2025 + 7790TIP3 OH245928 0.001 3.282 7.665 0.4690 -0.1678 -0.1948 + 7790TIP3 H145929 0.056 3.346 7.710 -0.3063 -0.1514 0.7729 + 7790TIP3 H245930 0.058 3.243 7.599 1.2016 0.8957 -0.2090 + 7791TIP3 OH245931 1.043 2.895 1.186 -0.1918 -0.2502 0.2174 + 7791TIP3 H145932 1.122 2.843 1.169 0.1184 -0.1899 1.3337 + 7791TIP3 H245933 1.021 2.934 1.102 -0.7674 -2.6230 -0.8236 + 7792TIP3 OH245934 2.552 2.119 2.455 0.4273 -0.0190 0.1145 + 7792TIP3 H145935 2.617 2.164 2.509 -0.5850 3.8698 -1.5654 + 7792TIP3 H245936 2.592 2.114 2.368 -0.9529 1.2924 -0.6416 + 7793TIP3 OH245937 1.779 5.622 9.108 0.9598 0.1755 -0.0027 + 7793TIP3 H145938 1.838 5.685 9.149 -1.0212 1.6163 0.8031 + 7793TIP3 H245939 1.722 5.593 9.179 1.3455 -2.0274 -0.5176 + 7794TIP3 OH245940 4.260 4.515 10.093 -0.1167 -0.0629 -0.0134 + 7794TIP3 H145941 4.333 4.554 10.044 0.1007 -0.9617 -0.4276 + 7794TIP3 H245942 4.183 4.534 10.039 0.2143 -1.6814 -1.1278 + 7795TIP3 OH245943 5.612 2.516 6.902 0.1329 -0.1670 -0.2493 + 7795TIP3 H145944 5.571 2.571 6.968 1.2373 -0.1576 0.4503 + 7795TIP3 H245945 5.539 2.488 6.846 -0.6260 0.9281 0.1495 + 7796TIP3 OH245946 2.804 7.073 9.194 0.0174 0.1890 0.2801 + 7796TIP3 H145947 2.798 7.149 9.136 0.3470 0.1076 0.1368 + 7796TIP3 H245948 2.885 7.086 9.243 -0.0599 0.0615 0.4445 + 7797TIP3 OH245949 3.561 4.823 7.320 0.8334 -0.3292 -0.3346 + 7797TIP3 H145950 3.586 4.855 7.234 1.8508 2.2860 0.8309 + 7797TIP3 H245951 3.485 4.767 7.304 1.0306 0.0316 -2.8887 + 7798TIP3 OH245952 2.505 2.798 8.724 -0.0363 -0.5361 -0.0839 + 7798TIP3 H145953 2.413 2.800 8.751 -0.0697 0.0687 -0.2165 + 7798TIP3 H245954 2.503 2.771 8.633 -0.4298 3.1166 -1.3005 + 7799TIP3 OH245955 1.838 5.116 2.439 0.1209 -0.4934 -0.3316 + 7799TIP3 H145956 1.856 5.072 2.522 0.5566 -2.0346 -1.2047 + 7799TIP3 H245957 1.924 5.123 2.397 -0.0722 0.4064 -0.6029 + 7800TIP3 OH245958 0.968 0.280 1.989 0.4345 0.2601 -0.1900 + 7800TIP3 H145959 1.021 0.328 1.926 3.6107 -2.3096 0.2943 + 7800TIP3 H245960 1.011 0.295 2.074 -0.0537 -1.2383 0.3590 + 7801TIP3 OH245961 0.274 1.594 0.410 -0.3248 -0.1582 -0.3207 + 7801TIP3 H145962 0.262 1.682 0.445 0.1181 -0.7788 1.4983 + 7801TIP3 H245963 0.294 1.607 0.317 -0.3733 1.6435 -0.1032 + 7802TIP3 OH245964 1.729 3.632 1.714 -0.5644 -0.8304 -0.0614 + 7802TIP3 H145965 1.810 3.590 1.743 -0.2658 -0.4191 -0.3016 + 7802TIP3 H245966 1.688 3.663 1.794 -0.2158 -0.5571 0.0126 + 7803TIP3 OH245967 7.160 0.601 0.063 -0.2600 -0.5937 0.2387 + 7803TIP3 H145968 7.201 0.603 0.149 -1.2656 -0.4417 0.7320 + 7803TIP3 H245969 7.211 0.661 0.010 -1.2448 1.4814 1.4922 + 7804TIP3 OH245970 7.510 2.422 0.528 -0.0104 0.1400 -1.0119 + 7804TIP3 H145971 7.526 2.329 0.547 0.5022 -0.3460 -3.4271 + 7804TIP3 H245972 7.415 2.433 0.539 -0.1214 -0.7610 -1.0010 + 7805TIP3 OH245973 2.831 1.786 9.469 0.6237 -0.7157 0.4918 + 7805TIP3 H145974 2.922 1.796 9.495 0.5137 1.1319 0.2533 + 7805TIP3 H245975 2.835 1.760 9.377 0.9426 1.8891 -0.3109 + 7806TIP3 OH245976 4.388 5.607 9.830 0.7748 0.3375 -0.5881 + 7806TIP3 H145977 4.324 5.598 9.760 1.0187 1.5542 -0.9998 + 7806TIP3 H245978 4.430 5.521 9.837 2.0736 0.6510 -3.2611 + 7807TIP3 OH245979 2.384 4.567 7.342 0.1252 -0.0430 -0.3700 + 7807TIP3 H145980 2.452 4.620 7.381 0.3785 -0.3052 -0.4497 + 7807TIP3 H245981 2.421 4.538 7.259 0.2931 -0.9613 0.0101 + 7808TIP3 OH245982 6.656 4.340 0.211 -0.2921 -0.3146 0.3069 + 7808TIP3 H145983 6.666 4.426 0.252 -0.8392 -0.0622 -0.0819 + 7808TIP3 H245984 6.644 4.359 0.118 -0.3222 -0.8181 0.2077 + 7809TIP3 OH245985 2.939 3.877 3.041 0.5565 -0.2911 0.2094 + 7809TIP3 H145986 3.029 3.867 3.011 0.6866 0.7973 0.2256 + 7809TIP3 H245987 2.947 3.910 3.131 0.1327 -0.1465 0.1962 + 7810TIP3 OH245988 0.971 6.557 9.418 0.3610 -0.9794 -0.3675 + 7810TIP3 H145989 0.920 6.575 9.497 1.5302 -0.4429 0.2968 + 7810TIP3 H245990 1.042 6.501 9.448 0.1192 -1.8019 -1.2966 + 7811TIP3 OH245991 6.895 0.300 8.382 0.6439 -0.3195 0.0971 + 7811TIP3 H145992 6.866 0.225 8.434 2.2258 -0.9618 0.1095 + 7811TIP3 H245993 6.951 0.350 8.441 -0.3781 0.9177 0.0828 + 7812TIP3 OH245994 4.631 1.542 7.807 0.0884 -0.2424 0.2238 + 7812TIP3 H145995 4.686 1.520 7.883 0.4872 -1.6682 -0.4510 + 7812TIP3 H245996 4.542 1.525 7.837 0.2961 -1.5462 0.1568 + 7813TIP3 OH245997 3.215 4.737 1.352 0.5250 0.1100 -0.2399 + 7813TIP3 H145998 3.246 4.785 1.428 0.8874 -0.3818 -0.0698 + 7813TIP3 H245999 3.190 4.651 1.386 1.6568 -0.4668 -0.8287 + 7814TIP3 OH246000 4.029 3.292 2.033 -0.1558 0.2639 0.0872 + 7814TIP3 H146001 4.095 3.275 1.965 -2.2081 0.7132 -2.1427 + 7814TIP3 H246002 4.067 3.255 2.113 1.8952 -1.2952 -1.5000 + 7815TIP3 OH246003 5.650 2.665 1.302 0.7603 0.0605 -0.2629 + 7815TIP3 H146004 5.662 2.684 1.395 1.0207 2.1603 -0.6782 + 7815TIP3 H246005 5.665 2.570 1.295 0.7254 -0.1472 1.8109 + 7816TIP3 OH246006 6.291 4.357 1.028 -0.3993 0.1288 -0.2253 + 7816TIP3 H146007 6.346 4.386 0.955 -1.7680 -0.1216 -1.3927 + 7816TIP3 H246008 6.202 4.372 0.998 -1.1531 -3.4164 -0.1541 + 7817TIP3 OH246009 6.744 7.060 10.102 -0.1601 0.0417 0.1094 + 7817TIP3 H146010 6.808 7.129 10.083 1.1691 -0.5929 1.8853 + 7817TIP3 H246011 6.736 7.062 10.198 -1.6115 -0.9681 0.0323 + 7818TIP3 OH246012 5.176 0.186 8.239 -0.1524 0.2376 -1.2022 + 7818TIP3 H146013 5.081 0.182 8.242 -0.3011 2.7201 0.2537 + 7818TIP3 H246014 5.205 0.124 8.306 -0.8114 0.5838 -0.5844 + 7819TIP3 OH246015 7.539 6.655 7.475 0.3607 0.1703 0.0070 + 7819TIP3 H146016 7.509 6.633 7.564 1.5990 1.8810 0.9025 + 7819TIP3 H246017 7.514 6.746 7.463 -0.2826 -0.1941 -1.6609 + 7820TIP3 OH246018 3.151 0.014 8.410 0.0787 -0.2751 0.2971 + 7820TIP3 H146019 3.157 -0.081 8.413 1.2970 -0.2045 0.4064 + 7820TIP3 H246020 3.239 0.044 8.389 -0.5653 0.7805 -1.0511 + 7821TIP3 OH246021 2.007 1.267 0.973 0.1951 -0.0209 -0.2494 + 7821TIP3 H146022 1.953 1.205 1.022 -0.5183 0.6576 -0.1585 + 7821TIP3 H246023 2.083 1.283 1.028 -1.1888 1.7145 1.2721 + 7822TIP3 OH246024 0.525 2.834 2.455 0.2659 0.0839 0.5419 + 7822TIP3 H146025 0.577 2.763 2.417 -0.5312 0.3165 -1.0547 + 7822TIP3 H246026 0.586 2.909 2.457 0.6291 -0.2146 0.7080 + 7823TIP3 OH246027 0.923 0.834 2.368 -0.3680 -0.1778 -0.0733 + 7823TIP3 H146028 1.000 0.816 2.314 -2.5676 -0.9629 -3.2665 + 7823TIP3 H246029 0.919 0.929 2.372 0.5700 -0.1223 -0.1076 + 7824TIP3 OH246030 0.548 1.685 7.543 0.5683 -0.1833 -0.1576 + 7824TIP3 H146031 0.517 1.701 7.454 1.7016 -0.6678 -0.6540 + 7824TIP3 H246032 0.637 1.653 7.532 0.3622 -1.2800 1.0972 + 7825TIP3 OH246033 0.329 4.758 0.323 -0.1456 -0.1222 0.5426 + 7825TIP3 H146034 0.255 4.784 0.268 -0.1889 1.0457 1.1157 + 7825TIP3 H246035 0.289 4.712 0.397 -0.6681 2.9459 2.3372 + 7826TIP3 OH246036 4.617 2.825 9.212 0.7217 0.0347 0.4171 + 7826TIP3 H146037 4.707 2.853 9.229 1.0039 0.1599 -1.1738 + 7826TIP3 H246038 4.625 2.745 9.162 -0.0306 0.5449 -0.5670 + 7827TIP3 OH246039 1.183 6.278 0.418 0.2055 0.1947 -0.5319 + 7827TIP3 H146040 1.120 6.341 0.384 1.0410 0.2520 -2.0267 + 7827TIP3 H246041 1.195 6.214 0.348 2.4224 0.6523 -0.6479 + 7828TIP3 OH246042 0.522 3.083 1.015 0.1423 0.1405 0.1958 + 7828TIP3 H146043 0.501 3.166 0.971 1.9238 0.8528 0.5899 + 7828TIP3 H246044 0.531 3.020 0.943 -1.4015 0.2200 -0.0986 + 7829TIP3 OH246045 2.265 4.581 8.955 0.0159 -0.3443 -0.3494 + 7829TIP3 H146046 2.288 4.556 8.866 0.0677 0.7341 -0.6404 + 7829TIP3 H246047 2.202 4.652 8.945 -1.7071 -1.6626 0.4536 + 7830TIP3 OH246048 5.576 1.225 0.777 0.1598 0.1728 0.2283 + 7830TIP3 H146049 5.504 1.162 0.773 -0.5995 0.9876 0.7715 + 7830TIP3 H246050 5.548 1.291 0.840 0.9386 1.0665 -0.3266 + 7831TIP3 OH246051 1.990 2.703 2.107 -0.1051 0.2265 -0.1713 + 7831TIP3 H146052 1.927 2.693 2.036 -0.7673 0.2099 0.4116 + 7831TIP3 H246053 2.007 2.614 2.136 1.2696 0.1138 -1.2453 + 7832TIP3 OH246054 4.245 4.431 7.027 -0.2852 0.3395 0.1734 + 7832TIP3 H146055 4.317 4.466 6.975 0.2051 0.8234 1.1626 + 7832TIP3 H246056 4.181 4.401 6.962 0.9067 -0.3413 -0.7185 + 7833TIP3 OH246057 5.911 5.482 9.412 0.3641 -0.3762 0.4647 + 7833TIP3 H146058 5.887 5.434 9.333 1.1347 0.5187 -0.3347 + 7833TIP3 H246059 5.838 5.467 9.472 -0.3063 -0.9467 -0.4592 + 7834TIP3 OH246060 6.245 4.332 0.336 -0.1951 -0.4693 0.3167 + 7834TIP3 H146061 6.218 4.252 0.381 -0.0010 -0.4756 0.4259 + 7834TIP3 H246062 6.274 4.302 0.250 -2.1455 -0.2703 -0.4628 + 7835TIP3 OH246063 2.142 4.831 6.843 0.3758 0.2512 -0.0108 + 7835TIP3 H146064 2.091 4.900 6.802 0.2409 -0.4590 -1.0518 + 7835TIP3 H246065 2.136 4.757 6.783 1.5851 -0.2504 0.4558 + 7836TIP3 OH246066 3.181 4.701 2.391 0.0250 -0.1676 0.5046 + 7836TIP3 H146067 3.260 4.683 2.341 -1.3551 1.9726 -2.7160 + 7836TIP3 H246068 3.197 4.659 2.476 5.1568 1.3598 0.5947 + 7837TIP3 OH246069 0.970 6.225 9.566 0.2462 0.1335 -0.6874 + 7837TIP3 H146070 1.030 6.229 9.491 0.7357 0.7326 -0.2697 + 7837TIP3 H246071 0.884 6.243 9.529 0.3915 -0.2182 -1.2104 + 7838TIP3 OH246072 6.448 5.696 1.290 -0.3798 0.1790 -0.6271 + 7838TIP3 H146073 6.506 5.758 1.246 -2.3978 2.7116 0.0060 + 7838TIP3 H246074 6.416 5.640 1.219 1.4340 -0.1422 -1.2424 + 7839TIP3 OH246075 6.369 5.703 0.767 0.2752 -0.0607 -0.1571 + 7839TIP3 H146076 6.323 5.779 0.803 -0.5395 -0.3254 -0.6188 + 7839TIP3 H246077 6.422 5.670 0.840 -1.4646 -0.6812 0.8819 + 7840TIP3 OH246078 3.824 1.239 8.354 -0.0541 -0.3436 -0.3360 + 7840TIP3 H146079 3.786 1.265 8.270 -0.7733 -0.2670 0.0017 + 7840TIP3 H246080 3.872 1.316 8.385 1.9835 -1.0148 -1.6274 + 7841TIP3 OH246081 1.781 0.123 7.572 0.1002 0.3950 0.1826 + 7841TIP3 H146082 1.860 0.074 7.549 -0.4452 -0.5018 0.1683 + 7841TIP3 H246083 1.729 0.061 7.623 0.0310 1.4450 1.4167 + 7842TIP3 OH246084 2.661 2.938 10.057 -1.2214 -0.1888 -0.0287 + 7842TIP3 H146085 2.708 2.993 9.994 -0.5752 -1.0521 -0.3220 + 7842TIP3 H246086 2.668 2.986 10.140 -1.5857 0.6803 -0.4865 + 7843TIP3 OH246087 5.499 1.348 1.029 0.1362 -0.3141 -0.2599 + 7843TIP3 H146088 5.503 1.309 1.116 1.5378 -0.1396 -0.2317 + 7843TIP3 H246089 5.486 1.441 1.045 0.8733 -0.2166 -0.2231 + 7844TIP3 OH246090 0.880 6.951 1.672 -0.3225 -0.3427 -0.2399 + 7844TIP3 H146091 0.890 7.038 1.633 4.1535 -0.4814 0.0994 + 7844TIP3 H246092 0.871 6.968 1.766 -2.9114 -0.2814 -0.4185 + 7845TIP3 OH246093 0.491 1.873 0.682 0.1595 -0.2954 0.5810 + 7845TIP3 H146094 0.517 1.784 0.657 1.1109 0.1954 -0.2206 + 7845TIP3 H246095 0.431 1.860 0.756 -0.8250 -1.6733 -0.4039 + 7846TIP3 OH246096 5.431 2.819 0.864 0.5645 0.6619 0.1342 + 7846TIP3 H146097 5.343 2.795 0.834 0.4020 2.0532 -0.5765 + 7846TIP3 H246098 5.437 2.781 0.952 -1.0051 1.0986 0.4682 + 7847TIP3 OH246099 6.606 6.743 1.470 0.2667 -0.4934 0.0177 + 7847TIP3 H146100 6.606 6.685 1.394 -0.6750 0.1419 -0.4879 + 7847TIP3 H246101 6.569 6.690 1.541 2.0867 -1.4209 0.3374 + 7848TIP3 OH246102 0.600 4.432 0.786 0.0627 -0.5291 -0.1458 + 7848TIP3 H146103 0.621 4.364 0.722 1.0264 0.9727 -1.5208 + 7848TIP3 H246104 0.615 4.392 0.871 -0.1234 -2.2421 -0.8957 + 7849TIP3 OH246105 3.577 2.575 9.326 0.2118 0.9132 0.4105 + 7849TIP3 H146106 3.550 2.484 9.338 0.2445 0.9128 0.4843 + 7849TIP3 H246107 3.647 2.588 9.390 0.0047 1.0768 0.6079 + 7850TIP3 OH246108 2.229 0.833 1.555 -0.1942 0.1941 0.1636 + 7850TIP3 H146109 2.187 0.857 1.638 2.0050 0.3225 1.3292 + 7850TIP3 H246110 2.228 0.737 1.554 0.3881 0.1747 0.7080 + 7851TIP3 OH246111 5.383 6.723 7.973 0.1641 -0.7737 0.5109 + 7851TIP3 H146112 5.333 6.669 7.912 -0.8953 0.1690 0.5098 + 7851TIP3 H246113 5.399 6.667 8.048 -0.7956 -1.1500 0.4521 + 7852TIP3 OH246114 5.853 7.246 1.061 0.6756 -0.0989 -0.3319 + 7852TIP3 H146115 5.812 7.275 1.142 -0.5343 -0.0316 -0.9487 + 7852TIP3 H246116 5.938 7.290 1.060 2.0800 -2.4425 2.3432 + 7853TIP3 OH246117 2.517 4.704 1.669 0.0079 0.1240 -0.4169 + 7853TIP3 H146118 2.487 4.715 1.579 0.3633 -0.9625 -0.6835 + 7853TIP3 H246119 2.499 4.788 1.711 1.3373 1.2077 -1.9164 + 7854TIP3 OH246120 6.782 4.594 1.311 0.7262 0.2832 -0.2693 + 7854TIP3 H146121 6.797 4.639 1.395 -0.7726 -3.3940 2.2374 + 7854TIP3 H246122 6.734 4.658 1.259 -0.1708 2.0858 2.5184 + 7855TIP3 OH246123 1.998 4.395 1.420 -0.0107 0.1145 0.0536 + 7855TIP3 H146124 2.007 4.485 1.451 -0.9182 0.6863 -1.2608 + 7855TIP3 H246125 1.960 4.348 1.494 1.8249 0.4465 1.2681 + 7856TIP3 OH246126 1.031 0.216 3.022 -0.4243 -0.0388 -0.5151 + 7856TIP3 H146127 1.084 0.188 2.948 -0.3582 2.2156 -1.3968 + 7856TIP3 H246128 1.057 0.158 3.093 2.8879 0.5962 -1.0334 + 7857TIP3 OH246129 2.312 4.470 2.122 0.1714 0.0168 0.2388 + 7857TIP3 H146130 2.313 4.467 2.217 1.6987 0.0177 0.2540 + 7857TIP3 H246131 2.398 4.435 2.096 0.1099 0.7862 -1.1012 + 7858TIP3 OH246132 7.050 3.754 2.234 -0.2913 -0.2457 -1.0211 + 7858TIP3 H146133 7.021 3.664 2.219 -2.7845 0.2867 0.0449 + 7858TIP3 H246134 6.971 3.807 2.220 0.4802 1.5073 0.7483 + 7859TIP3 OH246135 0.335 4.956 7.615 -0.2386 0.1489 0.2692 + 7859TIP3 H146136 0.259 4.923 7.567 0.4490 -1.6543 0.3440 + 7859TIP3 H246137 0.377 4.877 7.651 1.5980 1.1067 0.3259 + 7860TIP3 OH246138 6.616 6.132 10.010 -0.7433 0.3798 0.0706 + 7860TIP3 H146139 6.538 6.083 10.034 -0.2536 -1.0469 -1.0195 + 7860TIP3 H246140 6.615 6.133 9.914 0.8907 -0.3017 -0.0038 + 7861TIP3 OH246141 5.535 0.313 1.001 0.2265 -0.6687 0.5091 + 7861TIP3 H146142 5.508 0.385 0.944 -2.2044 -0.3304 1.9755 + 7861TIP3 H246143 5.599 0.352 1.060 1.0461 -0.4594 -0.4791 + 7862TIP3 OH246144 5.781 1.313 3.507 0.2770 -0.6143 -0.3876 + 7862TIP3 H146145 5.867 1.283 3.477 0.6854 0.1035 0.0402 + 7862TIP3 H246146 5.739 1.348 3.429 1.2886 1.1401 -0.1853 + 7863TIP3 OH246147 2.078 2.284 0.317 0.4221 -0.2682 0.3744 + 7863TIP3 H146148 2.038 2.208 0.360 1.5492 -1.7743 -1.1408 + 7863TIP3 H246149 2.172 2.274 0.331 0.6232 0.6204 -0.2116 + 7864TIP3 OH246150 3.414 6.750 1.026 0.5919 0.0409 -0.6290 + 7864TIP3 H146151 3.403 6.666 1.070 -0.3077 -0.9305 -2.5817 + 7864TIP3 H246152 3.509 6.765 1.026 0.6359 0.0219 1.4200 + 7865TIP3 OH246153 4.238 7.140 2.149 0.4162 -0.8486 0.5995 + 7865TIP3 H146154 4.240 7.045 2.142 -1.1059 -0.8926 0.4163 + 7865TIP3 H246155 4.297 7.160 2.222 -2.3029 -2.2844 3.4085 + 7866TIP3 OH246156 7.391 5.155 7.080 0.1268 -0.3922 -0.1668 + 7866TIP3 H146157 7.410 5.198 6.996 -1.0137 0.4232 -0.0247 + 7866TIP3 H246158 7.387 5.062 7.058 -0.5446 -0.1614 -1.1001 + 7867TIP3 OH246159 6.738 7.184 8.753 0.0538 -0.1913 -0.5150 + 7867TIP3 H146160 6.728 7.277 8.775 -0.5294 -0.0383 -1.3721 + 7867TIP3 H246161 6.648 7.153 8.739 0.0628 -1.3779 1.5728 + 7868TIP3 OH246162 1.217 0.952 9.484 -0.3939 -0.0251 0.0220 + 7868TIP3 H146163 1.178 0.928 9.400 0.6057 -0.4560 -0.3372 + 7868TIP3 H246164 1.198 0.877 9.541 1.2930 -0.9934 -0.6256 + 7869TIP3 OH246165 2.911 1.153 0.296 0.5678 0.2702 -0.0561 + 7869TIP3 H146166 2.827 1.107 0.290 0.5674 0.3342 -0.6243 + 7869TIP3 H246167 2.911 1.193 0.383 -0.1633 0.5968 -0.2008 + 7870TIP3 OH246168 0.837 6.994 7.074 -0.1948 0.2984 -0.4020 + 7870TIP3 H146169 0.893 6.985 6.997 -2.3476 0.3311 -2.0698 + 7870TIP3 H246170 0.824 6.905 7.106 -0.0259 0.1983 -0.6168 + 7871TIP3 OH246171 3.288 5.194 7.982 0.1151 -0.3817 0.4631 + 7871TIP3 H146172 3.207 5.186 7.930 -0.1621 -0.1620 0.8573 + 7871TIP3 H246173 3.357 5.160 7.924 0.1742 1.9082 -0.9151 + 7872TIP3 OH246174 0.378 2.201 8.003 0.3006 -0.3964 0.0540 + 7872TIP3 H146175 0.378 2.106 7.996 2.8224 -0.3775 -0.9748 + 7872TIP3 H246176 0.387 2.232 7.913 -0.4499 0.8454 0.3772 + 7873TIP3 OH246177 3.951 2.789 1.003 0.7715 0.1370 -0.2653 + 7873TIP3 H146178 3.914 2.824 1.084 1.7206 -0.8895 0.6485 + 7873TIP3 H246179 4.046 2.796 1.015 0.9284 0.1777 -1.3945 + 7874TIP3 OH246180 2.360 2.357 2.460 -0.5697 -0.2699 0.3983 + 7874TIP3 H146181 2.315 2.273 2.452 1.6364 -1.8165 2.7220 + 7874TIP3 H246182 2.359 2.376 2.554 1.3073 0.9262 0.2252 + 7875TIP3 OH246183 0.240 5.155 1.298 -0.4171 0.3612 0.1257 + 7875TIP3 H146184 0.309 5.092 1.276 -0.3102 0.4587 0.1765 + 7875TIP3 H246185 0.272 5.238 1.262 -0.8871 0.2479 -0.5714 + 7876TIP3 OH246186 5.631 3.204 1.779 -0.0145 0.2677 -0.4824 + 7876TIP3 H146187 5.549 3.254 1.778 0.3612 0.9727 0.9267 + 7876TIP3 H246188 5.687 3.249 1.716 -0.7467 -0.3294 -1.5933 + 7877TIP3 OH246189 6.982 1.528 0.924 -0.2714 -0.4384 -0.2301 + 7877TIP3 H146190 7.035 1.463 0.877 0.0278 -0.0213 -0.4760 + 7877TIP3 H246191 7.043 1.599 0.943 -0.5828 -0.2559 0.0960 + 7878TIP3 OH246192 1.007 7.485 0.128 0.2278 -0.1119 -0.0332 + 7878TIP3 H146193 1.081 7.430 0.105 0.3012 -0.4519 0.9804 + 7878TIP3 H246194 0.984 7.459 0.217 -1.2817 -0.2010 -0.4218 + 7879TIP3 OH246195 0.793 4.007 7.368 -0.6338 0.9195 0.0185 + 7879TIP3 H146196 0.831 4.088 7.402 0.3834 -0.2053 1.6606 + 7879TIP3 H246197 0.824 3.939 7.427 -1.2516 -0.7288 -1.4766 + 7880TIP3 OH246198 2.154 5.182 7.901 -0.3574 -0.0581 -0.5115 + 7880TIP3 H146199 2.108 5.193 7.818 3.7743 -1.6981 -3.3580 + 7880TIP3 H246200 2.199 5.098 7.893 1.9311 0.6862 2.5340 + 7881TIP3 OH246201 3.496 5.333 2.190 0.1886 0.0751 0.5777 + 7881TIP3 H146202 3.549 5.345 2.111 -0.1603 -2.4204 -0.1393 + 7881TIP3 H246203 3.406 5.341 2.160 0.0734 0.4967 1.0207 + 7882TIP3 OH246204 6.537 2.279 8.401 -0.0155 0.4869 0.6190 + 7882TIP3 H146205 6.583 2.211 8.451 0.0545 1.1361 1.4585 + 7882TIP3 H246206 6.554 2.360 8.449 -0.6436 1.0017 -0.0042 + 7883TIP3 OH246207 3.004 5.725 7.936 -0.2890 -0.4329 -0.4147 + 7883TIP3 H146208 2.921 5.769 7.918 -0.8509 -1.9024 -1.6968 + 7883TIP3 H246209 2.992 5.684 8.022 -0.9477 -0.7025 -0.6249 + 7884TIP3 OH246210 0.914 2.548 8.331 0.2523 0.2865 0.1580 + 7884TIP3 H146211 0.859 2.599 8.390 -0.6532 0.9063 -1.1756 + 7884TIP3 H246212 0.963 2.614 8.281 -0.8712 -0.0989 -1.5249 + 7885TIP3 OH246213 2.036 4.571 2.662 -0.0750 -0.1918 0.7714 + 7885TIP3 H146214 2.015 4.630 2.735 -0.0145 -0.1195 0.7308 + 7885TIP3 H246215 2.104 4.513 2.698 0.9050 0.6736 0.3881 + 7886TIP3 OH246216 0.976 3.765 8.692 0.0892 0.3752 0.4615 + 7886TIP3 H146217 1.020 3.751 8.608 0.2020 -0.1849 0.6110 + 7886TIP3 H246218 1.036 3.728 8.756 0.5353 1.8080 0.9102 + 7887TIP3 OH246219 7.142 4.608 8.798 -0.2206 -0.5127 0.0763 + 7887TIP3 H146220 7.145 4.703 8.787 -1.7026 -0.3765 0.5794 + 7887TIP3 H246221 7.144 4.573 8.709 -0.1853 0.0206 -0.1313 + 7888TIP3 OH246222 7.254 3.402 8.790 0.1432 0.1378 -0.0947 + 7888TIP3 H146223 7.350 3.400 8.789 0.2724 2.3668 0.8814 + 7888TIP3 H246224 7.229 3.415 8.699 0.6761 -1.6210 -0.5251 + 7889TIP3 OH246225 3.630 1.253 0.499 -0.5388 -0.2227 -0.1951 + 7889TIP3 H146226 3.669 1.302 0.427 -1.7476 -2.1929 -2.3459 + 7889TIP3 H246227 3.635 1.161 0.471 -0.5893 -1.1557 2.5139 + 7890TIP3 OH246228 2.569 5.732 0.571 -0.4254 0.7601 0.2431 + 7890TIP3 H146229 2.480 5.718 0.603 0.3758 -2.9536 1.3097 + 7890TIP3 H246230 2.621 5.745 0.650 0.4450 -0.7256 -0.0407 + 7891TIP3 OH246231 5.924 0.057 8.986 -0.1272 0.1614 -0.0392 + 7891TIP3 H146232 5.994 0.048 8.921 2.6677 -0.1663 2.7513 + 7891TIP3 H246233 5.964 0.027 9.067 -3.3659 0.6816 1.9078 + 7892TIP3 OH246234 0.064 3.771 9.603 -0.0338 -0.0158 -0.0269 + 7892TIP3 H146235 0.010 3.846 9.625 1.1597 1.3648 -1.5283 + 7892TIP3 H246236 0.138 3.775 9.663 1.0906 1.3023 -1.4128 + 7893TIP3 OH246237 3.846 4.269 8.664 0.0454 0.4882 0.7949 + 7893TIP3 H146238 3.907 4.343 8.667 -0.9258 1.5123 -1.6861 + 7893TIP3 H246239 3.796 4.275 8.746 0.6591 1.9921 1.0915 + 7894TIP3 OH246240 5.485 5.743 0.827 -0.1300 -0.1022 0.1982 + 7894TIP3 H146241 5.570 5.715 0.794 0.0071 0.8160 -0.2618 + 7894TIP3 H246242 5.422 5.682 0.786 0.1611 0.2171 -0.7527 + 7895TIP3 OH246243 3.123 4.883 3.368 -0.2242 -0.6198 0.3834 + 7895TIP3 H146244 3.056 4.899 3.435 0.0214 -0.4294 0.5860 + 7895TIP3 H246245 3.191 4.835 3.415 0.4005 0.3856 0.5176 + 7896TIP3 OH246246 4.124 0.064 8.517 -0.2632 -0.5305 0.7538 + 7896TIP3 H146247 4.103 0.077 8.610 1.6498 2.7606 0.8828 + 7896TIP3 H246248 4.167 -0.021 8.514 0.7608 -0.1966 3.1802 + 7897TIP3 OH246249 0.642 4.040 2.353 0.9222 0.2444 -0.0039 + 7897TIP3 H146250 0.690 3.971 2.399 0.8600 -0.2227 -0.6265 + 7897TIP3 H246251 0.570 4.063 2.413 2.1716 1.3223 1.1734 + 7898TIP3 OH246252 2.246 6.743 9.285 -0.1613 -0.0539 -0.5207 + 7898TIP3 H146253 2.301 6.708 9.215 0.0837 1.0614 -0.8933 + 7898TIP3 H246254 2.270 6.691 9.362 0.9396 -0.0310 -0.8328 + 7899TIP3 OH246255 6.225 3.344 7.581 -0.2086 -0.4869 0.0248 + 7899TIP3 H146256 6.143 3.363 7.626 0.3172 0.0584 0.7665 + 7899TIP3 H246257 6.280 3.419 7.599 1.2149 -1.7860 1.3312 + 7900TIP3 OH246258 1.592 5.685 7.753 -0.1685 -0.5571 0.1946 + 7900TIP3 H146259 1.509 5.715 7.792 -0.2008 0.5361 -0.6536 + 7900TIP3 H246260 1.568 5.660 7.664 0.4340 -0.0880 -0.1053 + 7901TIP3 OH246261 2.137 0.985 7.569 -0.0451 -0.3370 -0.3604 + 7901TIP3 H146262 2.141 0.946 7.481 -1.1041 -0.4921 -0.3510 + 7901TIP3 H246263 2.222 1.028 7.580 0.1567 -0.4393 -1.4048 + 7902TIP3 OH246264 0.583 0.593 8.725 -0.4361 -0.2188 0.2211 + 7902TIP3 H146265 0.552 0.591 8.816 -0.6961 0.8689 0.1661 + 7902TIP3 H246266 0.545 0.515 8.685 -1.1843 -0.1451 0.7675 + 7903TIP3 OH246267 4.138 6.035 0.253 0.3555 -0.4700 -0.3605 + 7903TIP3 H146268 4.074 5.986 0.304 -0.5863 1.3140 0.2496 + 7903TIP3 H246269 4.137 5.994 0.167 -0.8887 -1.1019 -0.0559 + 7904TIP3 OH246270 1.546 1.127 1.483 0.0237 -0.1233 0.0620 + 7904TIP3 H146271 1.517 1.105 1.572 1.1313 1.1808 0.7591 + 7904TIP3 H246272 1.634 1.090 1.476 -0.8591 -2.1621 -1.3034 + 7905TIP3 OH246273 3.148 0.802 9.128 -1.0381 -0.7063 -0.4659 + 7905TIP3 H146274 3.189 0.778 9.045 -2.6856 -2.0670 -0.9525 + 7905TIP3 H246275 3.201 0.874 9.162 -0.0046 -0.4904 -2.4268 + 7906TIP3 OH246276 4.614 5.051 8.640 0.4484 -0.1040 0.0160 + 7906TIP3 H146277 4.693 5.005 8.612 0.8017 0.4951 0.0178 + 7906TIP3 H246278 4.567 5.070 8.559 0.8406 0.4968 -0.0724 + 7907TIP3 OH246279 6.887 4.107 0.118 -0.3527 0.4636 -0.0555 + 7907TIP3 H146280 6.874 4.183 0.175 -1.7493 0.8033 -0.7852 + 7907TIP3 H246281 6.825 4.042 0.150 1.4603 -0.7615 1.1418 + 7908TIP3 OH246282 1.739 4.919 9.526 -0.0260 0.0664 0.3897 + 7908TIP3 H146283 1.663 4.864 9.504 0.1287 -0.4945 1.2087 + 7908TIP3 H246284 1.756 4.969 9.446 0.1614 -1.4641 -0.5684 + 7909TIP3 OH246285 3.239 0.888 7.400 -0.4130 0.0951 0.0255 + 7909TIP3 H146286 3.299 0.960 7.379 -0.3733 0.0201 -0.1202 + 7909TIP3 H246287 3.154 0.918 7.367 -0.6043 0.5085 0.8741 + 7910TIP3 OH246288 4.497 2.059 6.450 -0.0054 0.1610 -0.1480 + 7910TIP3 H146289 4.518 2.016 6.367 1.8736 0.8408 -0.0635 + 7910TIP3 H246290 4.477 1.986 6.509 1.5258 -0.5330 -0.4406 + 7911TIP3 OH246291 1.960 1.433 2.546 0.0093 0.0254 0.3098 + 7911TIP3 H146292 1.886 1.430 2.608 2.4596 0.0579 3.4854 + 7911TIP3 H246293 1.981 1.526 2.539 -1.1640 0.2022 -1.9549 + 7912TIP3 OH246294 4.095 2.344 1.770 -0.5205 -0.3596 -0.3764 + 7912TIP3 H146295 4.007 2.370 1.743 -0.1900 0.7817 -0.3960 + 7912TIP3 H246296 4.129 2.295 1.695 -1.8571 -2.6265 0.4058 + 7913TIP3 OH246297 4.980 0.283 0.832 0.0469 -0.0432 0.2361 + 7913TIP3 H146298 4.914 0.343 0.797 -0.5412 -1.1144 -0.5543 + 7913TIP3 H246299 5.060 0.335 0.837 0.0412 0.2972 -2.2874 + 7914TIP3 OH246300 5.186 4.727 9.461 -0.1433 0.3585 0.2580 + 7914TIP3 H146301 5.136 4.808 9.468 -0.1998 0.3734 -0.2823 + 7914TIP3 H246302 5.132 4.661 9.505 -0.6103 0.3864 -0.2640 + 7915TIP3 OH246303 2.307 7.461 8.450 -0.0129 0.0625 -0.2585 + 7915TIP3 H146304 2.280 7.370 8.463 -2.3166 0.8678 1.1859 + 7915TIP3 H246305 2.250 7.494 8.380 -0.8443 0.9940 0.8150 + 7916TIP3 OH246306 4.671 3.166 8.958 -0.4141 -0.6973 -0.1004 + 7916TIP3 H146307 4.607 3.202 8.897 0.1817 0.0282 -0.3099 + 7916TIP3 H246308 4.632 3.181 9.044 -0.3397 0.1196 -0.2037 + 7917TIP3 OH246309 3.546 1.657 6.901 -0.2822 0.2491 0.6209 + 7917TIP3 H146310 3.510 1.713 6.970 -1.6381 0.6105 -0.3433 + 7917TIP3 H246311 3.612 1.712 6.858 1.6582 -0.4560 2.4656 + 7918TIP3 OH246312 6.905 5.796 6.702 -0.3329 -0.2270 -0.1540 + 7918TIP3 H146313 6.880 5.706 6.681 -0.1606 -0.6884 1.5094 + 7918TIP3 H246314 6.832 5.829 6.755 0.5746 -0.1175 1.0493 + 7919TIP3 OH246315 5.945 4.100 7.879 0.1897 0.1394 -0.4245 + 7919TIP3 H146316 5.998 4.121 7.802 0.9840 1.0153 0.3319 + 7919TIP3 H246317 5.983 4.153 7.949 -1.4539 0.5089 0.2337 + 7920TIP3 OH246318 6.949 1.312 2.966 -0.2015 0.1001 0.1161 + 7920TIP3 H146319 6.987 1.322 3.053 1.1669 -2.7144 -0.0548 + 7920TIP3 H246320 6.867 1.265 2.981 -0.0099 -0.3061 -0.1074 + 7921TIP3 OH246321 1.110 5.010 7.122 -0.3054 0.5896 -0.2858 + 7921TIP3 H146322 1.194 5.055 7.110 -0.6030 1.0169 -0.8709 + 7921TIP3 H246323 1.107 4.946 7.050 0.1451 -0.4294 0.5828 + 7922TIP3 OH246324 7.532 6.938 7.450 0.0585 0.2259 -0.4460 + 7922TIP3 H146325 7.490 6.931 7.364 -1.5898 -1.0247 0.4229 + 7922TIP3 H246326 7.503 7.023 7.484 0.1151 0.3901 -0.8022 + 7923TIP3 OH246327 4.611 7.373 10.010 0.0570 -0.2685 -0.0797 + 7923TIP3 H146328 4.603 7.334 10.097 1.6394 -0.3948 0.0344 + 7923TIP3 H246329 4.522 7.401 9.988 -0.1011 1.3935 2.3097 + 7924TIP3 OH246330 3.800 2.305 1.465 -0.8135 0.1833 0.4968 + 7924TIP3 H146331 3.872 2.305 1.528 0.6255 -2.9596 -0.9199 + 7924TIP3 H246332 3.824 2.371 1.400 -0.7754 1.2571 1.5677 + 7925TIP3 OH246333 1.988 6.718 8.779 0.4917 -0.0606 0.1111 + 7925TIP3 H146334 1.981 6.638 8.832 -0.7168 -1.4807 -2.0141 + 7925TIP3 H246335 1.897 6.743 8.762 0.8575 1.5465 0.3682 + 7926TIP3 OH246336 3.340 5.415 3.152 -0.0525 0.2516 -0.5500 + 7926TIP3 H146337 3.409 5.478 3.129 -0.3504 0.9473 0.3911 + 7926TIP3 H246338 3.295 5.397 3.070 0.7452 0.4114 -1.0291 + 7927TIP3 OH246339 3.841 3.665 1.038 -0.3647 0.1971 -0.4518 + 7927TIP3 H146340 3.776 3.703 1.097 2.4089 0.1364 2.9863 + 7927TIP3 H246341 3.816 3.572 1.032 -0.5222 0.1120 1.0209 + 7928TIP3 OH246342 3.345 4.501 9.338 0.6819 -0.5396 1.2978 + 7928TIP3 H146343 3.325 4.590 9.368 -2.0173 0.3439 -2.4561 + 7928TIP3 H246344 3.401 4.514 9.262 0.1973 -2.0524 0.6475 + 7929TIP3 OH246345 7.158 6.198 2.236 0.4261 -0.0955 -0.7760 + 7929TIP3 H146346 7.126 6.254 2.308 -0.9341 0.5845 -1.8610 + 7929TIP3 H246347 7.245 6.170 2.265 -0.0113 0.2793 1.0643 + 7930TIP3 OH246348 1.275 3.465 8.562 0.0889 -0.4423 -0.2524 + 7930TIP3 H146349 1.299 3.556 8.580 -0.3420 -0.1769 -0.9977 + 7930TIP3 H246350 1.207 3.445 8.627 0.8630 -0.5624 0.5545 + 7931TIP3 OH246351 3.074 3.242 1.026 0.3255 -0.0490 -0.3023 + 7931TIP3 H146352 3.055 3.326 1.068 2.0635 0.8645 -1.2310 + 7931TIP3 H246353 2.989 3.207 1.001 -0.4690 1.1423 0.6570 + 7932TIP3 OH246354 2.550 7.503 0.587 0.2041 0.2405 0.3122 + 7932TIP3 H146355 2.593 7.585 0.562 0.0386 0.3542 0.4043 + 7932TIP3 H246356 2.569 7.494 0.680 -0.3092 0.4892 0.4379 + 7933TIP3 OH246357 6.421 0.049 0.007 -0.1153 0.0165 0.4968 + 7933TIP3 H146358 6.336 0.044 0.051 0.4773 -0.8322 1.5842 + 7933TIP3 H246359 6.477 -0.010 0.056 1.2490 0.9208 0.0708 + 7934TIP3 OH246360 4.258 1.272 1.570 -0.4353 0.8293 -0.6649 + 7934TIP3 H146361 4.354 1.279 1.567 -0.2442 -1.3095 -1.4600 + 7934TIP3 H246362 4.236 1.220 1.494 -1.8509 -1.7775 1.3637 + 7935TIP3 OH246363 2.209 1.348 1.410 0.2494 0.3868 -0.0933 + 7935TIP3 H146364 2.212 1.283 1.339 -0.3781 0.1549 0.0797 + 7935TIP3 H246365 2.120 1.383 1.406 0.0086 -0.0650 0.9533 + 7936TIP3 OH246366 3.964 4.987 0.177 0.5463 -0.8974 0.1707 + 7936TIP3 H146367 3.908 4.974 0.100 2.1900 -0.9880 -1.0524 + 7936TIP3 H246368 3.927 4.929 0.244 -0.3921 -1.4815 -0.8241 + 7937TIP3 OH246369 5.107 6.018 7.815 0.1280 0.2560 -0.8010 + 7937TIP3 H146370 5.199 6.046 7.814 -0.1553 1.2126 -0.9833 + 7937TIP3 H246371 5.068 6.065 7.741 -0.2364 -1.1023 -1.4896 + 7938TIP3 OH246372 3.986 1.470 0.068 -0.0795 -0.0961 -0.9536 + 7938TIP3 H146373 3.983 1.376 0.049 1.3079 -0.3546 -0.0706 + 7938TIP3 H246374 4.034 1.507 -0.006 2.3269 -0.6099 0.2588 + 7939TIP3 OH246375 3.167 5.349 0.497 0.0213 0.1705 -1.1479 + 7939TIP3 H146376 3.129 5.262 0.485 -1.3075 0.6646 -0.6690 + 7939TIP3 H246377 3.217 5.365 0.417 -0.4086 -0.6859 -1.6007 + 7940TIP3 OH246378 0.686 3.247 9.458 0.3370 0.1676 0.7892 + 7940TIP3 H146379 0.608 3.301 9.471 -0.8051 -1.3933 0.7140 + 7940TIP3 H246380 0.714 3.267 9.369 -0.8122 -0.2615 0.3123 + 7941TIP3 OH246381 5.771 6.138 2.206 -0.1292 0.0961 -0.2386 + 7941TIP3 H146382 5.754 6.045 2.192 -1.4463 0.2733 0.0190 + 7941TIP3 H246383 5.738 6.181 2.127 -0.3263 0.4071 0.0089 + 7942TIP3 OH246384 1.257 1.537 7.866 0.1595 -0.2616 0.2916 + 7942TIP3 H146385 1.250 1.558 7.773 -0.3400 -0.2697 0.3219 + 7942TIP3 H246386 1.271 1.622 7.909 1.7056 -0.3931 0.1033 + 7943TIP3 OH246387 2.727 5.511 6.516 0.4437 0.0167 -0.0419 + 7943TIP3 H146388 2.675 5.536 6.440 1.4950 -1.2993 -1.2438 + 7943TIP3 H246389 2.779 5.589 6.535 -1.1566 0.9967 0.5364 + 7944TIP3 OH246390 1.381 3.848 3.262 0.0069 0.4461 0.4193 + 7944TIP3 H146391 1.415 3.760 3.247 1.6086 0.9105 1.0704 + 7944TIP3 H246392 1.301 3.836 3.312 -0.9936 -0.7217 -1.3661 + 7945TIP3 OH246393 2.364 2.112 0.540 1.1119 -0.2541 0.2909 + 7945TIP3 H146394 2.330 2.192 0.500 0.1620 -0.2835 1.0113 + 7945TIP3 H246395 2.459 2.121 0.536 1.0871 -0.4030 -2.2649 + 7946TIP3 OH246396 3.025 1.472 8.936 0.2713 0.3185 0.4496 + 7946TIP3 H146397 3.031 1.567 8.941 2.3837 0.2482 0.1539 + 7946TIP3 H246398 3.046 1.442 9.025 -2.0497 0.1186 0.9979 + 7947TIP3 OH246399 5.273 2.234 2.388 -0.4070 0.3493 0.2823 + 7947TIP3 H146400 5.333 2.287 2.335 -0.7321 -0.1505 -0.6094 + 7947TIP3 H246401 5.187 2.274 2.375 -0.2666 1.2056 1.7420 + 7948TIP3 OH246402 0.025 1.066 9.604 0.1758 -0.3346 0.2452 + 7948TIP3 H146403 0.046 1.135 9.542 -0.8008 0.1648 0.4472 + 7948TIP3 H246404 -0.067 1.081 9.627 0.2579 -1.0426 1.1260 + 7949TIP3 OH246405 0.541 6.909 7.123 -0.1472 0.1295 -0.4188 + 7949TIP3 H146406 0.633 6.928 7.144 -0.0673 -1.6091 1.1536 + 7949TIP3 H246407 0.531 6.816 7.147 -2.3111 0.2802 -0.5989 + 7950TIP3 OH246408 0.905 2.319 2.374 -0.4949 -0.3106 -0.1893 + 7950TIP3 H146409 0.829 2.371 2.345 -0.3590 -0.3141 -0.5627 + 7950TIP3 H246410 0.867 2.248 2.426 -0.7202 -0.1043 -0.0696 + 7951TIP3 OH246411 1.076 2.852 8.747 -0.3379 0.3047 -0.0429 + 7951TIP3 H146412 1.076 2.822 8.656 -0.1488 2.2598 -0.7210 + 7951TIP3 H246413 0.992 2.823 8.782 0.0644 -1.4765 -0.4557 + 7952TIP3 OH246414 2.399 0.610 1.872 0.0503 0.3401 0.0112 + 7952TIP3 H146415 2.430 0.522 1.891 0.2046 -0.0362 -1.8415 + 7952TIP3 H246416 2.413 0.621 1.778 -2.0635 1.4891 -0.2405 + 7953TIP3 OH246417 4.439 1.903 0.617 -0.5973 0.5921 0.3209 + 7953TIP3 H146418 4.378 1.915 0.545 -0.0701 0.4077 -0.1556 + 7953TIP3 H246419 4.388 1.857 0.684 -0.9570 0.3719 -0.1017 + 7954TIP3 OH246420 0.230 5.270 9.116 0.1115 -0.0785 0.2906 + 7954TIP3 H146421 0.249 5.280 9.209 -1.4950 -0.0588 0.6560 + 7954TIP3 H246422 0.181 5.188 9.110 -1.7331 0.9804 -0.1618 + 7955TIP3 OH246423 3.208 4.872 7.923 0.1152 -0.0116 0.4078 + 7955TIP3 H146424 3.131 4.907 7.969 1.9582 2.0317 2.1547 + 7955TIP3 H246425 3.203 4.911 7.836 -0.2658 1.0301 0.8742 + 7956TIP3 OH246426 7.248 6.334 9.531 -0.0378 0.3676 -0.4914 + 7956TIP3 H146427 7.300 6.398 9.482 0.4572 1.3191 1.2150 + 7956TIP3 H246428 7.165 6.329 9.483 0.7308 0.6107 -1.9007 + 7957TIP3 OH246429 1.987 2.221 7.269 0.8722 0.1106 -0.6690 + 7957TIP3 H146430 2.069 2.200 7.225 2.3519 -0.3351 2.0908 + 7957TIP3 H246431 2.006 2.299 7.320 0.4515 -1.3973 1.9944 + 7958TIP3 OH246432 4.757 6.891 0.354 -0.5266 -0.0745 0.4124 + 7958TIP3 H146433 4.761 6.974 0.307 -1.3511 -1.3137 -1.9785 + 7958TIP3 H246434 4.843 6.883 0.395 0.5600 0.7077 -1.5783 + 7959TIP3 OH246435 5.776 3.636 1.640 0.0545 -0.1928 -0.3337 + 7959TIP3 H146436 5.753 3.666 1.728 0.4196 0.1641 -0.3533 + 7959TIP3 H246437 5.787 3.717 1.589 0.3210 -0.3798 -0.5803 + 7960TIP3 OH246438 6.781 0.502 7.249 0.2184 -0.2199 -0.1775 + 7960TIP3 H146439 6.740 0.568 7.193 0.9537 -1.0939 -1.8432 + 7960TIP3 H246440 6.819 0.439 7.187 -1.2282 -2.7255 1.3113 + 7961TIP3 OH246441 4.954 5.810 9.041 -0.3635 -0.3891 0.2915 + 7961TIP3 H146442 4.978 5.846 9.126 -0.4727 1.4486 -0.3985 + 7961TIP3 H246443 5.026 5.836 8.983 0.3297 -2.6810 0.0301 + 7962TIP3 OH246444 5.091 2.466 9.845 0.6159 0.3854 -0.0522 + 7962TIP3 H146445 5.137 2.381 9.849 1.0171 0.4782 -1.8471 + 7962TIP3 H246446 5.098 2.492 9.753 -0.5350 1.8157 0.2413 + 7963TIP3 OH246447 0.876 6.961 0.841 0.3800 -0.2342 -0.2294 + 7963TIP3 H146448 0.902 6.923 0.925 0.5948 -1.0585 -0.6680 + 7963TIP3 H246449 0.927 7.042 0.836 0.5035 -0.2670 0.3481 + 7964TIP3 OH246450 4.989 1.873 0.885 -0.2811 0.3043 -0.1950 + 7964TIP3 H146451 5.009 1.917 0.968 0.3694 0.0920 -0.2365 + 7964TIP3 H246452 4.913 1.819 0.905 0.0648 0.0101 0.3502 + 7965TIP3 OH246453 0.905 4.668 9.851 0.6808 -1.0157 0.2548 + 7965TIP3 H146454 0.867 4.606 9.788 -0.2712 -0.1930 -0.0047 + 7965TIP3 H246455 0.852 4.747 9.841 1.1584 -0.5425 1.3926 + 7966TIP3 OH246456 6.245 2.947 0.270 0.3349 0.6813 0.3016 + 7966TIP3 H146457 6.192 2.957 0.349 -0.4907 0.1565 -0.1699 + 7966TIP3 H246458 6.251 3.035 0.233 -1.5367 0.5481 -0.4557 + 7967TIP3 OH246459 3.394 4.828 0.880 0.0912 -0.1737 0.2116 + 7967TIP3 H146460 3.299 4.816 0.886 -0.1892 1.8776 0.5633 + 7967TIP3 H246461 3.430 4.742 0.900 -1.6710 -0.7884 0.9363 + 7968TIP3 OH246462 1.838 5.145 9.690 0.8453 0.0490 -0.6457 + 7968TIP3 H146463 1.808 5.067 9.643 0.5162 0.4033 -1.0372 + 7968TIP3 H246464 1.894 5.111 9.760 -0.0682 -0.6023 -0.2115 + 7969TIP3 OH246465 7.265 4.049 8.478 0.0165 -0.0652 0.5502 + 7969TIP3 H146466 7.232 4.136 8.456 -0.4576 0.1939 2.1673 + 7969TIP3 H246467 7.193 3.990 8.455 0.7305 -0.2086 -1.5636 + 7970TIP3 OH246468 5.946 7.228 7.916 -0.1657 0.0488 -0.6321 + 7970TIP3 H146469 6.004 7.154 7.934 0.0362 -0.6347 -3.6388 + 7970TIP3 H246470 5.861 7.187 7.897 0.3946 0.2980 -4.2213 + 7971TIP3 OH246471 2.605 6.064 8.582 -0.0593 -0.2892 0.2995 + 7971TIP3 H146472 2.523 6.093 8.542 -0.7176 -0.5858 1.3851 + 7971TIP3 H246473 2.585 6.061 8.676 0.0205 -3.9518 0.3391 + 7972TIP3 OH246474 4.100 0.369 8.110 -0.4779 0.4309 -0.2290 + 7972TIP3 H146475 4.126 0.289 8.157 -0.7257 0.3860 -0.1671 + 7972TIP3 H246476 4.042 0.338 8.041 0.6119 0.3925 -1.1580 + 7973TIP3 OH246477 5.920 2.806 7.293 -0.5615 0.6149 0.3989 + 7973TIP3 H146478 5.842 2.777 7.246 0.3729 -1.5204 0.0694 + 7973TIP3 H246479 5.963 2.866 7.231 0.4556 -1.8486 -1.4539 + 7974TIP3 OH246480 3.692 3.065 9.820 0.0095 0.4385 0.0964 + 7974TIP3 H146481 3.603 3.098 9.832 -1.6550 -2.3034 -2.9709 + 7974TIP3 H246482 3.727 3.055 9.909 -3.9652 -1.2977 1.6979 + 7975TIP3 OH246483 2.899 3.881 6.354 -0.0985 0.0673 0.0661 + 7975TIP3 H146484 2.953 3.818 6.307 1.6882 1.9179 -0.5207 + 7975TIP3 H246485 2.960 3.950 6.381 -1.8552 1.3014 1.1256 + 7976TIP3 OH246486 1.498 5.512 9.497 -0.0492 0.2179 -0.5521 + 7976TIP3 H146487 1.593 5.502 9.507 -0.1130 -0.6322 -0.6861 + 7976TIP3 H246488 1.481 5.604 9.518 0.5241 -0.1238 1.7400 + 7977TIP3 OH246489 6.084 5.384 7.466 -0.3018 -0.1059 0.1377 + 7977TIP3 H146490 5.998 5.425 7.478 0.0319 0.1654 1.8653 + 7977TIP3 H246491 6.125 5.434 7.396 -1.0052 0.6967 0.2800 + 7978TIP3 OH246492 4.871 1.544 2.561 -0.4917 -0.3722 -0.0233 + 7978TIP3 H146493 4.915 1.459 2.551 -0.8057 -0.5742 0.2847 + 7978TIP3 H246494 4.806 1.530 2.630 -0.4110 0.1780 0.1697 + 7979TIP3 OH246495 1.274 4.565 1.451 0.3191 -0.1373 0.1341 + 7979TIP3 H146496 1.237 4.638 1.403 0.9819 -0.2243 -0.5301 + 7979TIP3 H246497 1.199 4.514 1.480 -0.1407 0.6851 0.4237 + 7980TIP3 OH246498 2.390 4.985 7.396 -0.2755 0.0413 0.5026 + 7980TIP3 H146499 2.371 5.060 7.341 -1.1394 -1.5637 -1.5253 + 7980TIP3 H246500 2.303 4.952 7.422 -0.0370 -1.6164 -0.6551 + 7981TIP3 OH246501 0.295 6.968 8.362 0.1139 -0.0453 0.2189 + 7981TIP3 H146502 0.371 6.975 8.305 1.5519 0.8350 2.1100 + 7981TIP3 H246503 0.221 6.993 8.307 1.1421 -1.1432 -1.7434 + 7982TIP3 OH246504 6.736 3.920 1.088 -0.1857 0.3658 -0.0994 + 7982TIP3 H146505 6.706 3.829 1.085 0.5762 0.0666 0.6746 + 7982TIP3 H246506 6.679 3.966 1.027 -1.0681 -0.4899 0.0473 + 7983TIP3 OH246507 3.359 1.807 8.560 0.1815 -0.5082 0.6235 + 7983TIP3 H146508 3.454 1.819 8.568 0.0104 1.1772 0.5456 + 7983TIP3 H246509 3.322 1.886 8.600 -1.2334 -1.6284 1.6230 + 7984TIP3 OH246510 3.978 0.090 9.601 -0.0453 0.1883 -0.5665 + 7984TIP3 H146511 3.946 0.173 9.636 0.4320 0.3568 -0.5254 + 7984TIP3 H246512 3.907 0.028 9.619 -0.4276 0.5927 -0.6428 + 7985TIP3 OH246513 1.216 2.701 7.518 -0.0991 -0.2914 -0.2330 + 7985TIP3 H146514 1.136 2.653 7.539 -1.0599 1.6948 0.9355 + 7985TIP3 H246515 1.196 2.747 7.437 -0.6346 1.1316 0.6628 + 7986TIP3 OH246516 2.238 5.596 0.920 -0.6940 0.2579 -0.3232 + 7986TIP3 H146517 2.304 5.665 0.930 -0.3617 -0.0642 -0.2618 + 7986TIP3 H246518 2.287 5.515 0.930 -0.6813 -0.0588 -2.3942 + 7987TIP3 OH246519 2.269 3.485 1.691 0.1162 -0.3599 -0.7012 + 7987TIP3 H146520 2.206 3.459 1.758 0.5951 1.4452 0.5139 + 7987TIP3 H246521 2.301 3.402 1.655 -0.6781 -1.3604 0.7881 + 7988TIP3 OH246522 6.854 7.481 9.632 -0.1348 0.4963 0.1187 + 7988TIP3 H146523 6.879 7.530 9.553 0.2952 1.1609 0.6618 + 7988TIP3 H246524 6.886 7.534 9.705 2.0853 -1.4742 0.7157 + 7989TIP3 OH246525 5.783 7.045 0.047 0.5353 -0.3888 0.1865 + 7989TIP3 H146526 5.751 7.133 0.025 -0.6854 -0.4144 1.7346 + 7989TIP3 H246527 5.707 7.000 0.083 1.5476 -1.5553 0.9305 + 7990TIP3 OH246528 1.916 5.512 7.468 0.4878 -0.1236 0.2852 + 7990TIP3 H146529 1.885 5.539 7.382 2.0308 0.6817 -0.0427 + 7990TIP3 H246530 1.910 5.416 7.467 -0.4313 -0.0695 -0.3346 + 7991TIP3 OH246531 0.401 5.272 1.094 -0.4757 0.9927 0.3225 + 7991TIP3 H146532 0.412 5.284 1.000 -0.2036 -2.1448 -0.1560 + 7991TIP3 H246533 0.455 5.340 1.134 1.5478 0.7823 -1.8425 + 7992TIP3 OH246534 3.348 7.534 9.554 0.0724 -0.6439 -0.1769 + 7992TIP3 H146535 3.304 7.464 9.602 1.3765 -2.4836 -1.5209 + 7992TIP3 H246536 3.421 7.560 9.610 0.9924 -2.0761 -0.6609 + 7993TIP3 OH246537 3.061 2.592 9.449 0.5415 0.0298 -0.1565 + 7993TIP3 H146538 3.013 2.615 9.529 0.7951 1.8445 -0.4641 + 7993TIP3 H246539 3.084 2.500 9.460 -0.0620 0.0445 1.5326 + 7994TIP3 OH246540 6.880 0.823 8.982 -0.2909 -0.2709 -1.2578 + 7994TIP3 H146541 6.825 0.815 9.060 0.4582 2.0589 -0.3923 + 7994TIP3 H246542 6.867 0.741 8.935 -0.2085 -2.1449 1.6815 + 7995TIP3 OH246543 4.051 1.819 9.297 -0.0820 0.5834 0.2490 + 7995TIP3 H146544 3.986 1.886 9.274 -0.4109 0.7937 1.6917 + 7995TIP3 H246545 3.999 1.740 9.311 0.1484 0.3755 -0.0595 + 7996TIP3 OH246546 5.994 5.359 7.827 0.4502 -0.1793 0.8985 + 7996TIP3 H146547 6.018 5.449 7.848 -0.1274 0.4554 -0.9507 + 7996TIP3 H246548 6.065 5.329 7.769 -0.7372 0.1073 -0.7901 + 7997TIP3 OH246549 7.104 1.563 8.805 -0.4355 -0.7835 0.3076 + 7997TIP3 H146550 7.161 1.638 8.787 -0.0279 -0.9525 0.8750 + 7997TIP3 H246551 7.021 1.585 8.762 -0.3472 0.0351 0.5485 + 7998TIP3 OH246552 5.077 7.530 8.938 0.5205 -0.5659 0.0077 + 7998TIP3 H146553 5.093 7.438 8.958 0.3728 -0.4843 0.5066 + 7998TIP3 H246554 4.998 7.551 8.986 0.5136 -0.1956 -0.1667 + 7999TIP3 OH246555 5.406 5.896 1.312 -0.3371 0.7280 0.1376 + 7999TIP3 H146556 5.366 5.947 1.241 0.5408 0.4306 -0.6049 + 7999TIP3 H246557 5.377 5.806 1.295 -0.1112 0.6546 0.1393 + 8000TIP3 OH246558 3.866 0.501 7.334 0.3094 0.2150 0.3473 + 8000TIP3 H146559 3.951 0.488 7.291 0.9727 0.1118 1.6234 + 8000TIP3 H246560 3.840 0.413 7.362 0.5592 0.4420 1.3363 + 8001TIP3 OH246561 5.263 0.696 7.937 -0.2465 0.4248 -0.2234 + 8001TIP3 H146562 5.182 0.693 7.987 0.7491 -1.8322 1.4038 + 8001TIP3 H246563 5.313 0.769 7.975 -0.7525 0.6590 -0.0023 + 8002TIP3 OH246564 1.071 4.634 2.994 0.4210 -0.0064 0.3923 + 8002TIP3 H146565 0.986 4.596 3.018 -0.7088 0.4756 -2.3910 + 8002TIP3 H246566 1.057 4.729 3.001 -0.0727 0.1867 -2.0148 + 8003TIP3 OH246567 5.993 0.809 8.371 -0.0875 0.7997 -0.0029 + 8003TIP3 H146568 6.044 0.887 8.347 0.2558 0.4601 -0.3939 + 8003TIP3 H246569 5.910 0.820 8.323 -0.5235 1.5102 0.8852 + 8004TIP3 OH246570 6.199 5.590 8.626 0.0880 0.4240 0.2890 + 8004TIP3 H146571 6.277 5.640 8.604 -0.8651 1.5753 -0.6133 + 8004TIP3 H246572 6.177 5.542 8.546 -0.9730 1.3159 0.0087 + 8005TIP3 OH246573 0.995 0.819 8.989 -0.1634 -0.2426 -0.4602 + 8005TIP3 H146574 0.941 0.896 9.002 0.4519 0.1387 -0.1306 + 8005TIP3 H246575 0.936 0.745 9.005 -1.4863 0.0435 -3.3893 + 8006TIP3 OH246576 5.142 4.677 3.510 0.2213 -1.0587 0.4041 + 8006TIP3 H146577 5.111 4.767 3.519 -0.1778 -1.1654 0.1295 + 8006TIP3 H246578 5.061 4.625 3.504 0.4441 -1.2484 -1.2751 + 8007TIP3 OH246579 3.636 3.410 1.810 0.4070 -0.3077 0.2762 + 8007TIP3 H146580 3.653 3.503 1.797 0.7286 -0.4419 -0.2984 + 8007TIP3 H246581 3.669 3.392 1.898 1.9628 -0.2413 -0.2647 + 8008TIP3 OH246582 3.013 7.227 2.653 0.5222 -0.2327 0.5400 + 8008TIP3 H146583 2.933 7.177 2.635 1.3598 -1.2185 -0.6142 + 8008TIP3 H246584 2.984 7.318 2.656 -0.4246 -0.4003 -1.5792 + 8009TIP3 OH246585 6.325 3.699 7.422 -0.0610 0.1844 0.7608 + 8009TIP3 H146586 6.235 3.668 7.424 -0.0532 0.1599 2.3318 + 8009TIP3 H246587 6.323 3.782 7.470 0.3531 1.4180 -1.2590 + 8010TIP3 OH246588 6.866 7.443 8.396 0.3340 -0.1006 0.2181 + 8010TIP3 H146589 6.853 7.366 8.340 -0.5618 0.3094 -0.1474 + 8010TIP3 H246590 6.962 7.453 8.399 0.4347 -0.7180 -0.4303 + 8011TIP3 OH246591 2.654 2.879 2.453 0.0566 0.3680 0.1998 + 8011TIP3 H146592 2.740 2.860 2.417 0.1695 0.0639 0.6299 + 8011TIP3 H246593 2.631 2.802 2.505 0.0411 0.9260 1.0424 + 8012TIP3 OH246594 2.433 5.326 8.440 -0.3379 0.4652 -0.1647 + 8012TIP3 H146595 2.446 5.255 8.377 -0.9493 1.2377 -1.1925 + 8012TIP3 H246596 2.398 5.398 8.388 -0.4988 1.2570 1.0023 + 8013TIP3 OH246597 1.446 5.404 0.611 -0.3290 -0.1306 -0.3726 + 8013TIP3 H146598 1.475 5.322 0.651 -2.5731 -0.7446 0.1524 + 8013TIP3 H246599 1.521 5.434 0.561 1.4166 -1.1894 1.4401 + 8014TIP3 OH246600 2.301 0.530 0.014 -0.1747 0.5891 -0.3937 + 8014TIP3 H146601 2.232 0.585 -0.023 -1.2285 1.0710 2.0976 + 8014TIP3 H246602 2.268 0.440 0.003 0.3893 0.5555 -2.1709 + 8015TIP3 OH246603 1.566 4.116 9.920 -0.1060 0.3707 -0.5109 + 8015TIP3 H146604 1.565 4.209 9.899 0.9229 0.8675 1.3768 + 8015TIP3 H246605 1.629 4.109 9.992 0.8982 -2.0072 -1.5414 + 8016TIP3 OH246606 4.704 6.052 9.687 0.1886 -0.1932 -0.1742 + 8016TIP3 H146607 4.667 5.982 9.633 -0.7046 0.6390 -0.6832 + 8016TIP3 H246608 4.630 6.083 9.739 0.7425 -0.0924 0.5762 + 8017TIP3 OH246609 1.356 6.167 8.798 0.0162 -0.1961 -0.4228 + 8017TIP3 H146610 1.341 6.119 8.879 -0.8473 0.7451 -0.0059 + 8017TIP3 H246611 1.352 6.259 8.824 2.6026 0.1468 -1.0213 + 8018TIP3 OH246612 2.931 1.502 6.877 -0.3785 0.1526 0.2129 + 8018TIP3 H146613 2.994 1.436 6.906 0.4588 0.5616 -0.6000 + 8018TIP3 H246614 2.854 1.452 6.850 0.3229 -0.5142 -0.5927 + 8019TIP3 OH246615 5.753 5.331 9.629 -0.5789 0.3029 -0.2870 + 8019TIP3 H146616 5.683 5.323 9.564 -0.0223 -0.7760 -0.7896 + 8019TIP3 H246617 5.758 5.244 9.669 -0.1742 0.6467 0.4243 + 8020TIP3 OH246618 1.145 2.052 0.851 -0.1277 0.3113 -0.0924 + 8020TIP3 H146619 1.094 2.088 0.924 -3.1046 -2.0165 -0.8221 + 8020TIP3 H246620 1.161 1.961 0.875 2.6325 0.5803 -0.5588 + 8021TIP3 OH246621 0.363 6.151 9.936 -0.3868 0.1339 -0.1600 + 8021TIP3 H146622 0.381 6.058 9.945 -2.3530 -0.3749 -1.0883 + 8021TIP3 H246623 0.419 6.178 9.862 -0.2083 -0.4129 -0.2308 + 8022TIP3 OH246624 2.273 5.075 0.085 0.6082 -0.2041 -0.2649 + 8022TIP3 H146625 2.182 5.089 0.112 0.2722 -2.3207 -0.1769 + 8022TIP3 H246626 2.325 5.094 0.164 0.2697 0.9338 -0.2950 + 8023TIP3 OH246627 0.142 0.864 1.978 -0.1057 -0.3172 0.8113 + 8023TIP3 H146628 0.105 0.948 1.950 -0.9771 -1.2749 -1.0887 + 8023TIP3 H246629 0.224 0.887 2.023 0.0362 1.5025 -0.3008 + 8024TIP3 OH246630 6.976 5.363 1.426 -0.3582 -0.1309 0.5178 + 8024TIP3 H146631 6.922 5.372 1.347 1.1155 -0.8729 -0.6191 + 8024TIP3 H246632 6.936 5.291 1.474 -0.5887 -0.4614 -0.1523 + 8025TIP3 OH246633 2.305 3.874 7.919 -0.4793 -0.2702 0.0719 + 8025TIP3 H146634 2.247 3.946 7.895 -0.0852 0.1260 0.2990 + 8025TIP3 H246635 2.364 3.911 7.985 -0.8620 -1.0421 0.8804 + 8026TIP3 OH246636 0.316 1.865 9.414 -0.0117 -0.1008 -0.3610 + 8026TIP3 H146637 0.357 1.798 9.468 -0.3320 -0.3649 -0.4428 + 8026TIP3 H246638 0.277 1.926 9.477 -0.9839 -0.7780 -0.2860 + 8027TIP3 OH246639 4.830 5.517 1.752 -0.1314 0.1886 0.8695 + 8027TIP3 H146640 4.908 5.474 1.787 0.0015 -0.1717 0.1566 + 8027TIP3 H246641 4.762 5.500 1.817 0.5528 1.1367 1.8511 + 8028TIP3 OH246642 1.910 7.414 2.296 0.9723 0.0133 0.3019 + 8028TIP3 H146643 1.913 7.466 2.215 -1.8534 1.4955 1.0079 + 8028TIP3 H246644 1.980 7.451 2.350 0.6508 1.4053 -0.1859 + 8029TIP3 OH246645 0.893 5.967 1.578 -0.5639 0.5533 -0.0043 + 8029TIP3 H146646 0.871 5.919 1.658 0.5814 -1.7139 -0.9475 + 8029TIP3 H246647 0.979 5.932 1.552 -0.5849 1.7285 -1.8391 + 8030TIP3 OH246648 6.573 0.869 2.325 0.4265 0.2311 -0.1796 + 8030TIP3 H146649 6.527 0.840 2.404 1.6397 -1.0125 0.0988 + 8030TIP3 H246650 6.508 0.923 2.278 -0.5645 0.3448 1.2590 + 8031TIP3 OH246651 2.144 4.999 7.580 0.4482 -0.2694 -0.2249 + 8031TIP3 H146652 2.186 5.085 7.581 -1.2168 0.6187 1.8071 + 8031TIP3 H246653 2.185 4.952 7.652 0.5344 -0.7549 -0.5868 + 8032TIP3 OH246654 0.660 6.091 1.312 -0.1586 -0.0148 -0.6767 + 8032TIP3 H146655 0.673 6.135 1.228 -1.6964 1.0343 -0.4319 + 8032TIP3 H246656 0.585 6.034 1.298 1.3061 -2.0165 -0.7474 + 8033TIP3 OH246657 5.614 5.638 1.117 -0.2314 -0.2614 -0.4754 + 8033TIP3 H146658 5.609 5.731 1.093 1.8148 0.0721 0.1668 + 8033TIP3 H246659 5.570 5.592 1.046 -0.1982 1.1362 -1.4392 + 8034TIP3 OH246660 4.466 2.785 2.253 -0.4302 0.1800 -0.8379 + 8034TIP3 H146661 4.473 2.759 2.344 1.7464 0.3901 -0.8771 + 8034TIP3 H246662 4.379 2.823 2.244 0.4477 3.2110 1.9821 + 8035TIP3 OH246663 1.566 1.592 1.959 0.1565 -0.4268 -0.2863 + 8035TIP3 H146664 1.477 1.565 1.982 -0.5201 1.0098 -1.1246 + 8035TIP3 H246665 1.581 1.554 1.872 -0.4919 1.1227 -1.1092 + 8036TIP3 OH246666 3.365 2.736 7.384 -0.0477 0.5789 0.3737 + 8036TIP3 H146667 3.312 2.788 7.445 2.0778 0.1094 2.8013 + 8036TIP3 H246668 3.354 2.646 7.413 0.3135 0.2313 -0.5286 + 8037TIP3 OH246669 5.476 4.252 7.758 0.0076 -0.6042 0.7434 + 8037TIP3 H146670 5.529 4.215 7.829 -0.5567 0.3495 1.7078 + 8037TIP3 H246671 5.521 4.227 7.678 1.5563 -0.3907 1.5061 + 8038TIP3 OH246672 0.518 2.689 8.699 0.2694 0.1960 0.0835 + 8038TIP3 H146673 0.458 2.761 8.720 0.1779 0.2061 -0.2086 + 8038TIP3 H246674 0.487 2.617 8.754 -0.2424 0.0911 -0.3358 + 8039TIP3 OH246675 1.254 1.913 1.604 0.1464 -0.2399 0.5374 + 8039TIP3 H146676 1.246 1.912 1.509 -1.3406 -0.2137 0.6410 + 8039TIP3 H246677 1.270 2.005 1.626 -2.4637 0.3183 0.4704 + 8040TIP3 OH246678 2.073 0.153 8.611 -0.4790 -0.4325 0.6207 + 8040TIP3 H146679 2.051 0.245 8.628 -1.3905 0.1887 -3.1154 + 8040TIP3 H246680 2.149 0.157 8.554 -1.5104 -1.8947 -0.9187 + 8041TIP3 OH246681 7.480 3.459 0.576 0.4673 -0.1462 0.1573 + 8041TIP3 H146682 7.504 3.548 0.550 0.2303 0.1217 0.8066 + 8041TIP3 H246683 7.402 3.471 0.631 0.0805 -0.8125 -0.2306 + 8042TIP3 OH246684 4.495 2.557 2.083 0.1169 0.0504 0.3931 + 8042TIP3 H146685 4.489 2.507 2.165 -1.1502 0.7851 0.7624 + 8042TIP3 H246686 4.482 2.648 2.109 -1.6561 0.1694 -0.7873 + 8043TIP3 OH246687 3.469 1.849 8.224 0.0096 0.1828 -0.5242 + 8043TIP3 H146688 3.548 1.798 8.208 -0.0179 0.5097 -1.8037 + 8043TIP3 H246689 3.461 1.906 8.148 -1.1933 0.5057 -0.1818 + 8044TIP3 OH246690 2.942 0.867 2.287 -0.1829 0.1166 -0.1448 + 8044TIP3 H146691 2.854 0.829 2.286 -0.4186 0.6340 -1.6147 + 8044TIP3 H246692 2.988 0.819 2.356 -1.5941 -0.1955 0.6086 + 8045TIP3 OH246693 4.937 2.469 8.314 -0.2921 -0.1159 -0.3823 + 8045TIP3 H146694 4.941 2.409 8.389 -1.1446 1.3713 0.9369 + 8045TIP3 H246695 4.843 2.484 8.301 -0.1028 0.8705 -0.7117 + 8046TIP3 OH246696 4.510 4.760 1.715 -0.1829 -0.7375 0.0064 + 8046TIP3 H146697 4.444 4.822 1.684 -0.8659 -0.4359 1.9326 + 8046TIP3 H246698 4.584 4.772 1.656 -2.0031 -1.5458 -2.6657 + 8047TIP3 OH246699 2.451 7.307 9.489 0.0260 -0.5799 -0.0616 + 8047TIP3 H146700 2.469 7.217 9.463 1.2715 -0.4789 0.3766 + 8047TIP3 H246701 2.367 7.303 9.534 0.9313 -1.8865 1.6516 + 8048TIP3 OH246702 0.268 7.534 0.403 -0.0314 -0.4639 -0.4216 + 8048TIP3 H146703 0.282 7.606 0.341 -1.4251 0.8132 0.6728 + 8048TIP3 H246704 0.302 7.566 0.486 0.7145 -1.6928 -0.2186 + 8049TIP3 OH246705 6.210 1.909 6.606 0.0779 -0.1907 0.3446 + 8049TIP3 H146706 6.181 1.986 6.655 -0.7928 0.0002 -0.4477 + 8049TIP3 H246707 6.136 1.848 6.611 -1.5031 1.1212 -3.4873 + 8050TIP3 OH246708 1.940 4.117 2.990 0.0947 -0.3889 -0.9648 + 8050TIP3 H146709 1.944 4.211 2.973 -2.4241 -0.4329 -2.4024 + 8050TIP3 H246710 2.025 4.084 2.963 -0.0857 1.0961 -3.7181 + 8051TIP3 OH246711 0.998 6.074 8.815 -0.1566 -0.0799 0.2433 + 8051TIP3 H146712 0.925 6.119 8.772 -0.2215 1.1609 1.5790 + 8051TIP3 H246713 0.963 5.988 8.838 -0.4850 -0.3253 -1.0570 + 8052TIP3 OH246714 5.967 1.847 8.921 0.0240 0.0851 -0.2466 + 8052TIP3 H146715 6.050 1.804 8.902 0.5757 0.4144 1.2796 + 8052TIP3 H246716 5.962 1.848 9.016 -1.5107 0.5116 -0.3062 + 8053TIP3 OH246717 5.625 3.329 2.546 0.3788 0.1275 -0.0765 + 8053TIP3 H146718 5.571 3.310 2.623 -1.6568 1.8993 -0.9603 + 8053TIP3 H246719 5.639 3.424 2.549 2.5559 -0.1289 -0.5022 + 8054TIP3 OH246720 5.150 7.526 0.435 -0.1055 -0.2592 -0.5209 + 8054TIP3 H146721 5.199 7.598 0.393 -1.7628 -0.0415 -2.2044 + 8054TIP3 H246722 5.076 7.569 0.478 0.1673 -0.7617 0.4860 + 8055TIP3 OH246723 6.510 6.371 1.121 0.0465 -0.4543 0.2313 + 8055TIP3 H146724 6.438 6.366 1.058 0.8412 1.1574 -0.8875 + 8055TIP3 H246725 6.588 6.384 1.067 1.1534 -1.8149 1.4290 + 8056TIP3 OH246726 3.259 3.608 1.349 -0.1922 -0.7685 -0.6735 + 8056TIP3 H146727 3.328 3.618 1.284 0.2156 0.3730 -0.0973 + 8056TIP3 H246728 3.190 3.669 1.321 -0.0425 -0.3195 -0.0833 + 8057TIP3 OH246729 1.129 5.026 3.053 0.1896 0.5186 -0.2845 + 8057TIP3 H146730 1.189 5.078 3.107 1.3048 1.2132 -2.0745 + 8057TIP3 H246731 1.119 4.944 3.100 1.5248 0.8876 0.7283 + 8058TIP3 OH246732 7.109 5.831 10.091 0.3306 -0.2332 0.2653 + 8058TIP3 H146733 7.171 5.887 10.137 0.2551 -0.4545 0.6390 + 8058TIP3 H246734 7.071 5.887 10.023 -0.3888 0.4238 1.1990 + 8059TIP3 OH246735 7.229 5.395 8.327 -0.2239 -0.0224 -0.3511 + 8059TIP3 H146736 7.211 5.421 8.417 -0.3660 -1.4251 0.0452 + 8059TIP3 H246737 7.324 5.402 8.319 -0.2801 0.8201 -0.3280 + 8060TIP3 OH246738 0.871 0.704 7.543 0.6638 -0.2189 0.1099 + 8060TIP3 H146739 0.794 0.664 7.502 -0.1644 -0.7856 2.0929 + 8060TIP3 H246740 0.937 0.705 7.474 -0.4976 -1.5340 -1.0923 + 8061TIP3 OH246741 2.742 0.499 0.279 0.0404 0.2265 0.2364 + 8061TIP3 H146742 2.687 0.572 0.309 0.5549 -0.1532 2.2293 + 8061TIP3 H246743 2.680 0.428 0.263 -0.1977 0.2542 1.0059 + 8062TIP3 OH246744 6.229 4.750 3.745 0.4076 0.5315 -0.4784 + 8062TIP3 H146745 6.286 4.690 3.698 0.4965 -1.9545 2.4778 + 8062TIP3 H246746 6.158 4.695 3.778 -0.7003 2.4842 0.6064 + 8063TIP3 OH246747 6.567 1.774 9.356 0.3460 -0.5087 -0.0981 + 8063TIP3 H146748 6.594 1.721 9.431 0.8719 -0.2914 -0.1291 + 8063TIP3 H246749 6.641 1.768 9.295 -0.1528 -0.8399 -0.6889 + 8064TIP3 OH246750 6.647 2.576 0.897 -0.2729 0.0278 -0.1445 + 8064TIP3 H146751 6.709 2.511 0.865 -0.0047 0.2970 -0.1787 + 8064TIP3 H246752 6.563 2.548 0.863 0.0844 0.6479 -1.6398 + 8065TIP3 OH246753 0.576 1.195 1.364 -0.0900 -0.0400 -0.3360 + 8065TIP3 H146754 0.497 1.174 1.413 1.0108 0.1145 1.5736 + 8065TIP3 H246755 0.575 1.290 1.355 1.3740 0.3197 2.4563 + 8066TIP3 OH246756 3.497 0.479 2.032 0.1372 -0.0918 0.1325 + 8066TIP3 H146757 3.451 0.488 2.115 0.3535 -0.2213 0.2695 + 8066TIP3 H246758 3.552 0.401 2.044 0.7030 0.3027 0.1217 + 8067TIP3 OH246759 7.392 6.322 8.269 -0.0556 0.0882 0.2474 + 8067TIP3 H146760 7.372 6.409 8.303 -1.4438 -1.1846 3.0597 + 8067TIP3 H246761 7.312 6.296 8.222 -0.1093 -0.0969 0.4371 + 8068TIP3 OH246762 7.170 0.776 7.942 0.2134 -0.3117 -0.7030 + 8068TIP3 H146763 7.173 0.766 8.037 1.5131 1.2146 -0.5280 + 8068TIP3 H246764 7.093 0.726 7.914 0.0438 -1.1138 1.0932 + 8069TIP3 OH246765 0.964 2.906 9.909 0.5481 -0.3082 0.0809 + 8069TIP3 H146766 0.979 2.950 9.825 -1.1073 -1.7191 -1.0156 + 8069TIP3 H246767 0.892 2.956 9.949 0.5336 -0.3621 0.1213 + 8070TIP3 OH246768 1.463 6.809 8.622 0.1764 0.3385 -0.2845 + 8070TIP3 H146769 1.486 6.900 8.604 0.6486 0.6040 1.4958 + 8070TIP3 H246770 1.372 6.814 8.652 -0.9898 -0.2273 -3.3735 + 8071TIP3 OH246771 2.171 7.434 0.817 0.0058 0.0887 -0.2761 + 8071TIP3 H146772 2.163 7.421 0.911 -0.7572 -0.3379 -0.3949 + 8071TIP3 H246773 2.186 7.528 0.806 -0.9216 0.3048 0.2151 + 8072TIP3 OH246774 4.799 3.792 9.290 0.0579 0.0579 0.0798 + 8072TIP3 H146775 4.743 3.750 9.355 0.7953 3.0497 2.8635 + 8072TIP3 H246776 4.880 3.741 9.292 0.5686 0.8394 2.6343 + 8073TIP3 OH246777 7.039 2.015 1.031 0.6071 -0.1317 -0.0046 + 8073TIP3 H146778 7.029 2.030 0.937 -0.4829 1.0008 0.2658 + 8073TIP3 H246779 7.080 2.094 1.064 -0.6491 0.2368 0.7244 + 8074TIP3 OH246780 5.225 2.313 3.015 -0.0538 -0.4032 0.2304 + 8074TIP3 H146781 5.320 2.307 3.029 -0.0236 -0.2550 0.0842 + 8074TIP3 H246782 5.200 2.225 2.987 0.1849 -0.2072 -0.6086 + 8075TIP3 OH246783 3.781 4.039 0.900 0.2958 -0.2766 0.0972 + 8075TIP3 H146784 3.808 3.963 0.848 -0.1711 0.7105 -1.6813 + 8075TIP3 H246785 3.705 4.009 0.949 0.3826 -1.0826 -0.2561 + 8076TIP3 OH246786 1.169 4.376 9.850 -0.5410 -0.0566 0.2316 + 8076TIP3 H146787 1.228 4.433 9.900 -0.7864 1.1641 -0.8220 + 8076TIP3 H246788 1.141 4.430 9.776 -2.6611 -0.7533 0.4773 + 8077TIP3 OH246789 4.751 3.385 7.298 0.2114 -0.1649 -0.3645 + 8077TIP3 H146790 4.816 3.339 7.350 1.0541 -2.6864 -3.3432 + 8077TIP3 H246791 4.796 3.463 7.266 0.6775 -0.1955 0.2102 + 8078TIP3 OH246792 5.786 4.602 7.919 -0.8962 0.1110 0.2924 + 8078TIP3 H146793 5.810 4.519 7.959 -1.5670 0.4727 1.5189 + 8078TIP3 H246794 5.703 4.585 7.875 0.7158 -0.7578 -2.6533 + 8079TIP3 OH246795 5.097 1.899 1.539 -0.1583 -0.3368 0.3835 + 8079TIP3 H146796 5.069 1.958 1.469 0.3589 -0.3376 0.1654 + 8079TIP3 H246797 5.182 1.865 1.508 -0.4814 -1.2510 0.4721 + 8080TIP3 OH246798 2.691 5.889 2.854 -0.5899 0.8344 0.3223 + 8080TIP3 H146799 2.756 5.896 2.785 0.9554 -0.9364 1.5321 + 8080TIP3 H246800 2.680 5.979 2.886 -1.0455 1.6157 -1.8878 + 8081TIP3 OH246801 0.743 7.088 10.058 0.1482 0.2243 0.2019 + 8081TIP3 H146802 0.661 7.137 10.049 -1.3797 -1.7039 2.4275 + 8081TIP3 H246803 0.754 7.044 9.974 -0.5935 1.1901 -0.4263 + 8082TIP3 OH246804 6.538 6.859 7.150 0.2103 -0.2326 0.1550 + 8082TIP3 H146805 6.586 6.866 7.067 1.1326 -2.1361 0.4735 + 8082TIP3 H246806 6.446 6.858 7.124 0.4413 0.3659 -0.7407 + 8083TIP3 OH246807 2.619 4.574 1.312 0.1997 -0.5322 -0.8518 + 8083TIP3 H146808 2.530 4.592 1.340 0.8322 1.1429 0.1798 + 8083TIP3 H246809 2.630 4.479 1.324 -1.0284 -0.5555 0.1646 + 8084TIP3 OH246810 4.961 1.454 8.692 0.2733 -0.1781 0.4029 + 8084TIP3 H146811 4.914 1.526 8.733 -1.9719 -1.3812 0.1331 + 8084TIP3 H246812 4.951 1.470 8.598 0.6200 -0.3116 0.3445 + 8085TIP3 OH246813 1.387 2.348 9.749 0.2359 0.2481 0.2677 + 8085TIP3 H146814 1.415 2.437 9.772 -1.1913 0.7211 0.2775 + 8085TIP3 H246815 1.327 2.322 9.820 1.8790 -1.3911 1.1371 + 8086TIP3 OH246816 1.357 4.954 2.863 0.2559 -0.1890 0.2967 + 8086TIP3 H146817 1.283 4.961 2.924 0.0203 -0.0353 -0.0024 + 8086TIP3 H246818 1.316 4.950 2.776 0.5715 -0.7451 0.1671 + 8087TIP3 OH246819 4.477 7.535 8.379 0.7401 0.6061 0.0127 + 8087TIP3 H146820 4.404 7.526 8.318 0.3093 0.3275 0.5564 + 8087TIP3 H246821 4.555 7.520 8.326 0.3702 0.2450 -0.4357 + 8088TIP3 OH246822 3.576 3.113 7.602 0.2037 0.5375 -0.2916 + 8088TIP3 H146823 3.545 3.163 7.527 -0.2349 0.2383 -0.3163 + 8088TIP3 H246824 3.590 3.024 7.568 1.0066 0.6442 -0.2598 + 8089TIP3 OH246825 6.684 3.189 0.963 0.3161 -0.3100 0.2464 + 8089TIP3 H146826 6.768 3.220 0.998 0.2678 -0.6075 0.6257 + 8089TIP3 H246827 6.707 3.117 0.905 0.3577 -0.0971 -0.0070 + 8090TIP3 OH246828 2.050 6.533 1.970 0.4479 -0.2354 -0.2760 + 8090TIP3 H146829 2.054 6.471 2.043 -0.0977 -0.0567 -0.0915 + 8090TIP3 H246830 2.139 6.535 1.936 0.4113 -1.3429 -0.4714 + 8091TIP3 OH246831 5.357 2.637 2.381 -0.3025 -0.4702 -0.2558 + 8091TIP3 H146832 5.443 2.679 2.379 -0.0753 -0.7750 1.2992 + 8091TIP3 H246833 5.368 2.564 2.442 -1.3060 -1.3840 -1.1283 + 8092TIP3 OH246834 4.509 5.012 8.107 -0.0215 -0.9431 0.1622 + 8092TIP3 H146835 4.592 4.974 8.079 0.5010 -1.8499 2.6562 + 8092TIP3 H246836 4.459 5.023 8.026 2.3260 -0.7830 -1.3731 + 8093TIP3 OH246837 6.761 6.061 0.193 -0.6395 -0.4782 0.3259 + 8093TIP3 H146838 6.845 6.106 0.191 0.3244 -2.1771 0.6727 + 8093TIP3 H246839 6.747 6.031 0.103 0.6994 -2.8447 0.8146 + 8094TIP3 OH246840 3.796 4.859 0.353 0.1791 0.4441 -0.0094 + 8094TIP3 H146841 3.824 4.854 0.444 -0.0973 0.2574 0.0681 + 8094TIP3 H246842 3.701 4.871 0.358 0.3700 2.2980 -0.2472 + 8095TIP3 OH246843 4.153 5.008 8.603 0.0919 0.1484 -0.0849 + 8095TIP3 H146844 4.073 4.989 8.553 -0.2673 -1.5018 1.0260 + 8095TIP3 H246845 4.173 5.099 8.583 -1.3832 0.2383 -1.3431 + 8096TIP3 OH246846 3.066 0.507 1.052 -0.1421 -0.2925 -0.4495 + 8096TIP3 H146847 3.005 0.515 1.125 -0.0990 0.0489 -0.4525 + 8096TIP3 H246848 3.148 0.477 1.092 -0.1677 -0.2725 -0.3830 + 8097TIP3 OH246849 5.495 1.133 7.350 0.4495 0.0323 -1.0070 + 8097TIP3 H146850 5.437 1.110 7.277 -1.1363 -0.7296 0.4079 + 8097TIP3 H246851 5.515 1.225 7.336 -0.2195 0.0359 -2.1373 + 8098TIP3 OH246852 4.838 5.019 9.861 -0.3870 -0.6714 0.7852 + 8098TIP3 H146853 4.896 5.038 9.934 2.0473 0.9900 -1.3854 + 8098TIP3 H246854 4.813 5.105 9.828 2.4374 -1.0336 -3.0471 + 8099TIP3 OH246855 2.180 1.141 8.310 0.0664 0.0612 -0.3549 + 8099TIP3 H146856 2.206 1.105 8.226 1.0511 -0.2157 0.0545 + 8099TIP3 H246857 2.215 1.079 8.374 -1.7266 -0.4139 0.2343 + 8100TIP3 OH246858 0.454 5.180 7.978 -0.6376 -0.4502 -0.8370 + 8100TIP3 H146859 0.461 5.085 7.967 0.2644 -0.4709 -0.1060 + 8100TIP3 H246860 0.367 5.193 8.017 -0.5653 -1.0138 -0.4777 + 8101TIP3 OH246861 2.714 5.434 0.628 -0.3937 0.0012 -0.0072 + 8101TIP3 H146862 2.789 5.400 0.578 -1.2583 -1.6994 -0.1959 + 8101TIP3 H246863 2.651 5.460 0.561 -1.0349 -1.0675 0.1718 + 8102TIP3 OH246864 4.223 6.110 8.113 -0.6005 0.2293 -0.1890 + 8102TIP3 H146865 4.162 6.038 8.096 -1.3400 1.0132 -0.9685 + 8102TIP3 H246866 4.287 6.104 8.042 -0.4638 0.1358 -0.0581 + 8103TIP3 OH246867 6.539 4.107 7.930 0.1243 -0.0639 0.0763 + 8103TIP3 H146868 6.450 4.089 7.899 0.4710 -3.5905 0.7434 + 8103TIP3 H246869 6.528 4.138 8.020 -0.4285 1.2545 -0.4101 + 8104TIP3 OH246870 0.584 6.471 9.427 0.0554 0.6791 -0.2077 + 8104TIP3 H146871 0.663 6.421 9.407 -0.8275 -0.7577 -0.1978 + 8104TIP3 H246872 0.551 6.498 9.341 -0.2987 -0.0988 -0.3276 + 8105TIP3 OH246873 3.248 6.767 7.601 0.2134 0.2104 -0.3800 + 8105TIP3 H146874 3.301 6.833 7.647 0.0100 -1.0284 1.7087 + 8105TIP3 H246875 3.308 6.731 7.535 1.2487 0.4700 0.3916 + 8106TIP3 OH246876 6.021 0.113 7.045 0.4084 0.1485 -0.1460 + 8106TIP3 H146877 5.974 0.104 7.128 1.7136 0.3916 0.6351 + 8106TIP3 H246878 6.083 0.040 7.044 -0.7123 -0.8508 -1.7019 + 8107TIP3 OH246879 4.157 3.777 9.429 -0.0290 -0.1663 -0.5396 + 8107TIP3 H146880 4.172 3.745 9.340 -0.1858 1.3992 -1.1623 + 8107TIP3 H246881 4.201 3.713 9.485 -0.3755 -1.4643 -1.6975 + 8108TIP3 OH246882 3.502 1.077 7.420 -0.3119 -0.0686 0.6141 + 8108TIP3 H146883 3.436 1.101 7.354 -2.6747 1.3034 3.2751 + 8108TIP3 H246884 3.551 1.005 7.379 -2.3085 0.0096 -2.2118 + 8109TIP3 OH246885 5.047 4.428 0.645 -0.3266 -0.1429 -0.1702 + 8109TIP3 H146886 4.980 4.434 0.578 0.1049 -1.9658 -0.8238 + 8109TIP3 H246887 5.110 4.364 0.611 -0.6898 -2.0677 2.4512 + 8110TIP3 OH246888 1.237 2.557 0.101 -0.1008 -0.4866 0.0413 + 8110TIP3 H146889 1.313 2.548 0.160 0.1125 -0.3881 -0.2163 + 8110TIP3 H246890 1.269 2.611 0.029 -1.1206 1.7371 1.1441 + 8111TIP3 OH246891 4.550 6.701 2.004 0.4164 0.2970 -0.2592 + 8111TIP3 H146892 4.595 6.744 1.931 -0.5562 0.8116 -0.5653 + 8111TIP3 H246893 4.503 6.628 1.963 -1.0324 1.2484 -0.3419 + 8112TIP3 OH246894 5.871 2.149 0.863 0.2699 -0.3006 -0.0152 + 8112TIP3 H146895 5.854 2.123 0.772 -0.7953 -0.0830 0.1025 + 8112TIP3 H246896 5.965 2.166 0.866 -0.0050 2.1029 -1.7150 + 8113TIP3 OH246897 5.081 4.025 6.595 0.7189 0.3760 0.2006 + 8113TIP3 H146898 5.175 4.028 6.613 1.1954 -2.3154 -1.2234 + 8113TIP3 H246899 5.062 3.932 6.585 -1.9302 0.9096 -0.4405 + 8114TIP3 OH246900 3.496 4.253 8.511 -0.7007 -0.8654 -0.7502 + 8114TIP3 H146901 3.565 4.229 8.450 0.1296 -0.4195 0.0013 + 8114TIP3 H246902 3.500 4.348 8.517 1.2147 -1.0272 2.2158 + 8115TIP3 OH246903 3.989 6.287 7.107 0.4911 -0.3071 -0.1397 + 8115TIP3 H146904 4.056 6.321 7.047 -0.4744 0.4196 -0.8330 + 8115TIP3 H246905 3.906 6.316 7.069 -0.2788 -1.8563 0.2691 + 8116TIP3 OH246906 5.934 4.217 1.896 0.4341 0.1164 0.2041 + 8116TIP3 H146907 5.943 4.231 1.991 3.1805 -1.5885 0.3127 + 8116TIP3 H246908 5.962 4.299 1.857 3.6811 -0.5283 0.9167 + 8117TIP3 OH246909 0.853 3.858 9.214 0.1187 -0.2176 0.0086 + 8117TIP3 H146910 0.795 3.841 9.288 -0.9287 -2.3839 -1.2015 + 8117TIP3 H246911 0.941 3.857 9.252 -0.4951 1.8293 1.6691 + 8118TIP3 OH246912 5.932 4.727 2.749 -0.1622 -0.0959 0.3961 + 8118TIP3 H146913 5.856 4.739 2.806 -0.6524 -2.7966 0.4833 + 8118TIP3 H246914 5.895 4.697 2.666 0.7328 -0.4429 0.1105 + 8119TIP3 OH246915 5.873 4.254 9.789 -1.0320 -0.3005 0.3462 + 8119TIP3 H146916 5.807 4.203 9.742 0.3359 -1.0903 -0.8286 + 8119TIP3 H246917 5.925 4.188 9.835 0.0059 0.1130 -0.1976 + 8120TIP3 OH246918 5.454 7.199 0.560 0.4804 0.6486 0.5831 + 8120TIP3 H146919 5.394 7.274 0.560 0.9960 1.0943 -0.6147 + 8120TIP3 H246920 5.453 7.168 0.469 1.0357 -0.1845 0.8514 + 8121TIP3 OH246921 2.684 7.106 9.716 0.5633 0.7004 -0.2894 + 8121TIP3 H146922 2.683 7.090 9.621 -2.2283 1.0763 -0.4248 + 8121TIP3 H246923 2.744 7.179 9.728 -0.0914 1.5767 -1.9864 + 8122TIP3 OH246924 0.443 3.919 0.518 -0.3275 -0.3364 0.2681 + 8122TIP3 H146925 0.353 3.891 0.537 -0.8173 1.6438 1.1699 + 8122TIP3 H246926 0.497 3.842 0.535 -1.8085 -1.4607 0.0702 + 8123TIP3 OH246927 4.053 4.300 6.827 -0.3767 0.3955 -0.1896 + 8123TIP3 H146928 3.997 4.339 6.895 1.0525 -0.4920 1.5926 + 8123TIP3 H246929 4.047 4.206 6.843 -0.0022 0.1730 -1.3067 + 8124TIP3 OH246930 5.759 4.884 0.544 -0.6536 0.0610 -0.4593 + 8124TIP3 H146931 5.755 4.968 0.589 0.6639 -0.1593 0.1376 + 8124TIP3 H246932 5.770 4.820 0.615 0.5249 -0.3801 -1.0145 + 8125TIP3 OH246933 5.023 6.316 2.931 -0.2026 0.3379 0.2500 + 8125TIP3 H146934 5.106 6.299 2.975 -0.3256 -0.9814 0.0053 + 8125TIP3 H246935 5.007 6.409 2.946 1.6609 0.7934 -0.2935 + 8126TIP3 OH246936 0.496 3.316 8.473 0.3010 -0.4927 -0.2254 + 8126TIP3 H146937 0.444 3.304 8.552 1.0431 1.0773 0.5451 + 8126TIP3 H246938 0.459 3.393 8.431 0.3359 -0.9250 -1.0846 + 8127TIP3 OH246939 2.874 3.469 0.123 -0.2729 -0.5694 -0.1400 + 8127TIP3 H146940 2.789 3.461 0.081 0.0031 -0.4462 -0.7362 + 8127TIP3 H246941 2.921 3.389 0.098 -0.4131 -0.9151 0.6651 + 8128TIP3 OH246942 5.657 5.288 3.464 0.5148 0.0742 0.1455 + 8128TIP3 H146943 5.567 5.260 3.448 0.3077 1.4761 -1.3931 + 8128TIP3 H246944 5.710 5.230 3.410 0.6524 -1.2587 1.6359 + 8129TIP3 OH246945 1.458 4.791 9.267 -0.7453 -0.1456 -0.9695 + 8129TIP3 H146946 1.500 4.791 9.182 -0.1325 3.1507 -0.8137 + 8129TIP3 H246947 1.432 4.882 9.281 1.2318 0.0278 3.3076 + 8130TIP3 OH246948 4.948 3.706 9.995 -0.0049 0.4778 0.2415 + 8130TIP3 H146949 4.896 3.626 9.998 1.2231 -0.3649 0.0348 + 8130TIP3 H246950 4.962 3.729 10.087 -0.2187 0.3579 0.3029 + 8131TIP3 OH246951 2.982 5.280 9.949 0.1350 -0.3516 -0.0875 + 8131TIP3 H146952 2.907 5.221 9.950 -1.1753 1.2260 -0.3421 + 8131TIP3 H246953 2.992 5.309 10.040 1.1562 -1.3848 0.1498 + 8132TIP3 OH246954 7.530 4.356 9.085 -0.0516 0.0104 -0.1451 + 8132TIP3 H146955 7.470 4.413 9.035 -2.3764 -0.0212 2.4087 + 8132TIP3 H246956 7.599 4.416 9.114 -0.6097 0.7908 -0.3654 + 8133TIP3 OH246957 0.727 5.610 2.421 0.0657 0.0120 0.3402 + 8133TIP3 H146958 0.639 5.573 2.433 -0.5235 0.8842 -1.0391 + 8133TIP3 H246959 0.746 5.652 2.504 -1.1038 0.3564 0.4607 + 8134TIP3 OH246960 3.100 4.899 2.561 -0.0887 0.1173 0.4593 + 8134TIP3 H146961 3.180 4.902 2.614 -1.1380 1.5753 2.0831 + 8134TIP3 H246962 3.118 4.834 2.493 2.4179 0.3206 0.8376 + 8135TIP3 OH246963 1.742 6.430 9.383 0.0888 -0.0321 0.5185 + 8135TIP3 H146964 1.678 6.359 9.382 1.1785 -1.1820 3.4460 + 8135TIP3 H246965 1.790 6.420 9.301 -1.6269 -0.8244 -0.4607 + 8136TIP3 OH246966 4.231 6.992 1.324 -0.1400 -0.0604 -0.1491 + 8136TIP3 H146967 4.326 6.996 1.331 -0.1574 0.6237 -0.2368 + 8136TIP3 H246968 4.200 7.062 1.381 -0.6524 -1.1371 0.9616 + 8137TIP3 OH246969 1.595 3.054 7.947 0.7860 -0.4948 -0.0948 + 8137TIP3 H146970 1.603 3.105 7.866 1.7369 0.6340 0.6720 + 8137TIP3 H246971 1.686 3.040 7.976 0.6011 -3.0249 -0.4672 + 8138TIP3 OH246972 1.531 1.862 2.043 0.1494 0.3965 -0.3622 + 8138TIP3 H146973 1.542 1.767 2.043 -0.3913 0.3157 -1.5959 + 8138TIP3 H246974 1.436 1.875 2.047 0.2501 0.9233 0.9758 + 8139TIP3 OH246975 0.281 3.755 9.811 0.2949 0.9193 -0.3098 + 8139TIP3 H146976 0.366 3.755 9.855 0.4134 -1.8290 -0.3593 + 8139TIP3 H246977 0.217 3.756 9.882 0.3566 2.0293 -0.2532 + 8140TIP3 OH246978 1.299 1.573 1.988 0.7013 0.6725 0.9978 + 8140TIP3 H146979 1.235 1.642 2.007 0.4506 1.1245 -1.1719 + 8140TIP3 H246980 1.247 1.500 1.956 1.1743 0.6545 0.2454 + 8141TIP3 OH246981 6.256 0.879 7.263 -0.1852 0.0611 -0.3647 + 8141TIP3 H146982 6.277 0.931 7.341 -1.7152 -1.1747 0.9489 + 8141TIP3 H246983 6.340 0.850 7.229 0.5575 1.2977 0.3451 + 8142TIP3 OH246984 0.989 6.601 1.365 1.0263 0.0754 0.3040 + 8142TIP3 H146985 1.033 6.516 1.360 -0.7597 -0.8541 -0.6516 + 8142TIP3 H246986 0.909 6.585 1.415 1.8362 1.7962 2.2967 + 8143TIP3 OH246987 5.867 5.465 0.310 0.5477 0.0679 0.2848 + 8143TIP3 H146988 5.896 5.553 0.335 -0.6491 0.5810 -0.0965 + 8143TIP3 H246989 5.942 5.427 0.264 1.1627 0.7842 0.6726 + 8144TIP3 OH246990 7.526 0.345 7.247 -0.1800 0.3909 -0.2287 + 8144TIP3 H146991 7.563 0.404 7.182 2.5839 -1.2283 -0.2985 + 8144TIP3 H246992 7.468 0.287 7.198 -0.6940 1.2299 -0.6300 + 8145TIP3 OH246993 1.106 0.314 1.751 -0.0460 -0.1936 0.3254 + 8145TIP3 H146994 1.122 0.372 1.677 -0.7905 -0.7647 -0.3046 + 8145TIP3 H246995 1.138 0.229 1.722 1.9486 0.0708 1.6149 + 8146TIP3 OH246996 2.816 1.058 0.760 0.2725 -0.5898 0.0585 + 8146TIP3 H146997 2.725 1.049 0.732 0.2684 -1.1570 0.2380 + 8146TIP3 H246998 2.847 0.968 0.772 0.9288 -0.4084 -0.2191 + 8147TIP3 OH246999 4.455 5.177 1.834 -0.4161 -0.6790 -0.2788 + 8147TIP3 H147000 4.364 5.151 1.840 -0.1366 -1.5106 0.5463 + 8147TIP3 H247001 4.457 5.243 1.764 -1.5194 -1.1813 -0.8013 + 8148TIP3 OH247002 5.341 0.994 7.734 -0.0181 0.2449 -0.0893 + 8148TIP3 H147003 5.396 1.071 7.720 1.2369 -0.6313 -0.1127 + 8148TIP3 H247004 5.309 1.002 7.823 1.1193 0.1816 0.3351 + 8149TIP3 OH247005 1.636 0.330 0.898 0.2796 0.1695 -0.7714 + 8149TIP3 H147006 1.544 0.310 0.913 0.3283 0.8402 0.5703 + 8149TIP3 H247007 1.638 0.425 0.884 0.7473 0.1349 -0.9616 + 8150TIP3 OH247008 6.732 5.439 2.491 0.4890 0.0704 0.3299 + 8150TIP3 H147009 6.791 5.391 2.549 1.0632 -0.8371 -0.9376 + 8150TIP3 H247010 6.779 5.519 2.468 1.1180 -0.4897 -0.4043 + 8151TIP3 OH247011 1.400 2.995 9.516 0.4184 0.1816 -0.0844 + 8151TIP3 H147012 1.466 2.984 9.447 1.6067 1.3228 0.8119 + 8151TIP3 H247013 1.451 3.012 9.595 -0.9456 0.2398 0.8169 + 8152TIP3 OH247014 6.042 3.459 8.150 0.6107 0.0236 0.2427 + 8152TIP3 H147015 5.988 3.393 8.107 -1.0584 1.5485 -0.1138 + 8152TIP3 H247016 6.032 3.442 8.243 -0.9924 0.6044 0.2074 + 8153TIP3 OH247017 5.188 4.021 0.159 0.3742 0.3180 -0.0375 + 8153TIP3 H147018 5.278 3.991 0.146 0.1318 -0.1065 -0.8114 + 8153TIP3 H247019 5.195 4.115 0.176 1.1918 -0.1608 2.7777 + 8154TIP3 OH247020 3.995 0.454 7.089 0.2382 -0.2200 0.5707 + 8154TIP3 H147021 3.992 0.438 6.994 -0.2485 -1.5785 0.7994 + 8154TIP3 H247022 4.077 0.414 7.117 0.6962 0.7418 0.6449 + 8155TIP3 OH247023 7.010 5.766 2.753 -0.8283 -0.5442 -0.4703 + 8155TIP3 H147024 6.930 5.818 2.746 -0.8932 -0.7170 -1.1217 + 8155TIP3 H247025 6.998 5.713 2.832 -0.5324 0.7919 0.4956 + 8156TIP3 OH247026 0.328 4.173 0.804 0.0593 0.3534 -0.0146 + 8156TIP3 H147027 0.422 4.169 0.817 0.0039 0.9708 0.6175 + 8156TIP3 H247028 0.316 4.157 0.710 0.7848 0.2205 -0.0867 + 8157TIP3 OH247029 6.080 2.783 2.902 -0.9962 -0.0180 -0.0411 + 8157TIP3 H147030 6.175 2.776 2.910 -1.0424 -0.2107 0.3574 + 8157TIP3 H247031 6.049 2.797 2.992 -1.0796 3.2335 -0.4402 + 8158TIP3 OH247032 1.941 5.133 6.938 0.1161 -0.0460 -0.1225 + 8158TIP3 H147033 1.929 5.079 6.860 -0.2315 -0.1096 -0.0274 + 8158TIP3 H247034 2.017 5.187 6.918 1.3652 -1.5483 0.3271 + 8159TIP3 OH247035 0.855 1.203 9.808 0.1876 -0.0056 -0.8469 + 8159TIP3 H147036 0.848 1.107 9.812 -0.9082 0.1039 1.8685 + 8159TIP3 H247037 0.777 1.234 9.854 1.8019 2.1301 0.6229 + 8160TIP3 OH247038 7.176 3.923 7.632 -0.6040 0.1987 -0.0157 + 8160TIP3 H147039 7.169 4.018 7.644 -2.6831 0.1499 -0.5751 + 8160TIP3 H247040 7.265 3.902 7.662 -0.6710 2.0674 1.6828 + 8161TIP3 OH247041 1.758 6.862 7.268 0.1407 -0.6315 -0.1946 + 8161TIP3 H147042 1.837 6.820 7.303 -0.5357 0.0649 2.3476 + 8161TIP3 H247043 1.686 6.821 7.314 -0.7354 1.2271 0.1794 + 8162TIP3 OH247044 1.959 4.699 7.666 0.2327 0.0557 -0.0385 + 8162TIP3 H147045 2.035 4.745 7.702 -0.1418 0.2696 0.4892 + 8162TIP3 H247046 1.884 4.755 7.687 -0.1799 -0.5810 0.2462 + 8163TIP3 OH247047 6.462 4.212 9.182 0.5589 0.5944 -0.5574 + 8163TIP3 H147048 6.442 4.292 9.230 -1.1285 -0.2672 0.2421 + 8163TIP3 H247049 6.526 4.239 9.116 0.1504 2.5597 -0.2000 + 8164TIP3 OH247050 5.082 3.337 7.878 -0.2713 -0.4326 -0.0392 + 8164TIP3 H147051 5.175 3.356 7.863 -0.3202 0.2410 0.4829 + 8164TIP3 H247052 5.082 3.250 7.919 0.1635 -0.2154 0.4347 + 8165TIP3 OH247053 0.974 7.165 8.219 0.2293 -0.4653 0.4467 + 8165TIP3 H147054 1.007 7.138 8.133 0.1477 0.6392 0.0507 + 8165TIP3 H247055 1.015 7.105 8.281 1.1523 -0.5887 -0.2633 + 8166TIP3 OH247056 3.385 6.526 1.442 0.5550 0.1208 -0.6405 + 8166TIP3 H147057 3.372 6.616 1.471 1.5123 0.5925 -1.5802 + 8166TIP3 H247058 3.338 6.473 1.505 -3.1475 1.4459 -1.9899 + 8167TIP3 OH247059 2.048 7.528 9.467 -0.5256 0.0807 -0.3261 + 8167TIP3 H147060 2.112 7.594 9.439 -0.4207 1.2154 2.2481 + 8167TIP3 H247061 1.992 7.515 9.391 0.2039 2.2578 -1.3297 + 8168TIP3 OH247062 3.884 4.111 1.428 0.4712 0.4167 -0.6503 + 8168TIP3 H147063 3.975 4.137 1.413 0.1370 1.8104 -0.4285 + 8168TIP3 H247064 3.887 4.015 1.436 2.0167 0.4937 0.0544 + 8169TIP3 OH247065 1.437 2.147 0.486 0.6797 -0.0733 0.1664 + 8169TIP3 H147066 1.424 2.141 0.391 0.6210 -0.9382 0.2146 + 8169TIP3 H247067 1.349 2.164 0.521 0.8478 1.1878 0.0116 + 8170TIP3 OH247068 1.142 0.316 1.242 -0.6052 -0.4986 -0.2301 + 8170TIP3 H147069 1.091 0.243 1.208 -0.9979 0.1991 -1.1573 + 8170TIP3 H247070 1.233 0.293 1.224 -0.6150 -1.3935 0.7492 + 8171TIP3 OH247071 0.052 5.314 7.301 0.4155 0.0386 -0.0238 + 8171TIP3 H147072 -0.013 5.350 7.241 -0.0172 -1.1444 -0.3084 + 8171TIP3 H247073 0.043 5.366 7.381 1.1663 1.7848 -1.0468 + 8172TIP3 OH247074 6.146 2.609 7.818 0.0343 0.0069 -0.3980 + 8172TIP3 H147075 6.196 2.594 7.898 -0.0650 0.5530 -0.2287 + 8172TIP3 H247076 6.178 2.543 7.757 0.7000 0.1119 -0.1749 + 8173TIP3 OH247077 1.625 5.914 9.373 0.3061 -0.0993 0.1879 + 8173TIP3 H147078 1.646 5.908 9.280 1.5415 0.4880 0.4141 + 8173TIP3 H247079 1.709 5.907 9.418 0.1158 2.5498 1.1141 + 8174TIP3 OH247080 4.766 7.398 9.263 0.0906 -0.4082 0.3459 + 8174TIP3 H147081 4.707 7.327 9.238 -2.2440 1.6792 -0.4658 + 8174TIP3 H247082 4.751 7.410 9.357 -2.4657 1.3741 -0.1700 + 8175TIP3 OH247083 6.035 6.897 1.740 0.7653 0.2664 -0.7013 + 8175TIP3 H147084 6.028 6.821 1.683 1.0770 -0.3364 0.0428 + 8175TIP3 H247085 5.981 6.964 1.698 1.7906 0.1747 -2.2167 + 8176TIP3 OH247086 4.227 1.191 8.616 -0.2987 0.4215 0.0254 + 8176TIP3 H147087 4.198 1.142 8.540 2.5092 2.3864 -2.5748 + 8176TIP3 H247088 4.304 1.143 8.647 -0.1778 0.7779 0.2848 + 8177TIP3 OH247089 6.644 6.744 7.366 0.4307 -0.6974 -0.3175 + 8177TIP3 H147090 6.614 6.799 7.294 0.4982 1.0992 0.9730 + 8177TIP3 H247091 6.708 6.685 7.325 1.5443 1.2316 -1.4935 + 8178TIP3 OH247092 1.252 2.024 0.241 0.3733 -0.0184 -0.0208 + 8178TIP3 H147093 1.201 2.100 0.212 -0.1219 -0.8461 -1.4181 + 8178TIP3 H247094 1.319 2.013 0.174 1.3648 0.0349 0.9320 + 8179TIP3 OH247095 4.913 2.784 7.137 -0.2997 -0.0166 0.2390 + 8179TIP3 H147096 4.997 2.807 7.175 -0.8801 1.2553 0.7938 + 8179TIP3 H247097 4.929 2.701 7.092 0.7223 -0.9407 2.1705 + 8180TIP3 OH247098 3.926 7.048 0.867 0.5676 -1.0200 -0.0446 + 8180TIP3 H147099 3.972 7.129 0.845 -0.9329 0.3492 1.5872 + 8180TIP3 H247100 3.906 7.056 0.960 -3.0782 -1.3726 -0.6224 + 8181TIP3 OH247101 6.060 0.889 0.764 -0.4644 -0.1078 0.2028 + 8181TIP3 H147102 5.993 0.931 0.710 -2.4676 -0.9918 1.8453 + 8181TIP3 H247103 6.059 0.938 0.846 1.5149 0.3443 -0.0087 + 8182TIP3 OH247104 3.140 4.735 0.833 0.0563 -0.0180 -0.1677 + 8182TIP3 H147105 3.112 4.708 0.921 0.4740 -0.9069 -0.3001 + 8182TIP3 H247106 3.112 4.663 0.776 -2.3039 1.5598 -1.1507 + 8183TIP3 OH247107 3.999 4.187 0.220 0.0417 0.2592 -0.3625 + 8183TIP3 H147108 3.922 4.171 0.275 -0.3236 -1.0662 -1.2228 + 8183TIP3 H247109 3.990 4.125 0.148 1.4553 0.7239 -0.9610 + 8184TIP3 OH247110 1.600 6.308 2.421 -0.1998 0.0441 -0.1952 + 8184TIP3 H147111 1.629 6.283 2.509 -0.0926 -0.8049 -0.4648 + 8184TIP3 H247112 1.543 6.384 2.436 0.4183 0.3799 0.5310 + 8185TIP3 OH247113 7.453 4.475 8.532 0.6477 0.4262 0.4812 + 8185TIP3 H147114 7.543 4.444 8.519 -0.4924 -1.5869 -4.7263 + 8185TIP3 H247115 7.455 4.567 8.506 0.9911 0.0302 -0.9332 + 8186TIP3 OH247116 2.778 0.153 2.382 0.1250 -0.1824 0.8152 + 8186TIP3 H147117 2.709 0.096 2.415 -0.2166 -0.4376 -0.2867 + 8186TIP3 H247118 2.756 0.240 2.414 -0.4077 -0.3550 0.9217 + 8187TIP3 OH247119 6.327 3.449 2.150 0.0888 0.2637 0.2298 + 8187TIP3 H147120 6.304 3.510 2.080 -0.8163 2.1012 2.0004 + 8187TIP3 H247121 6.359 3.505 2.221 1.1477 -1.5212 1.2425 + 8188TIP3 OH247122 5.505 4.751 3.495 -0.6153 -0.1867 -0.0153 + 8188TIP3 H147123 5.451 4.827 3.517 1.4067 0.5820 3.1133 + 8188TIP3 H247124 5.586 4.789 3.462 -0.0847 -1.0208 0.3043 + 8189TIP3 OH247125 0.520 0.356 2.856 -0.0786 -0.1031 -0.1543 + 8189TIP3 H147126 0.519 0.452 2.863 0.8101 -0.1599 1.1483 + 8189TIP3 H247127 0.506 0.325 2.945 -1.3346 -1.2236 -0.7062 + 8190TIP3 OH247128 7.347 2.423 8.216 0.0101 0.1775 -0.0472 + 8190TIP3 H147129 7.342 2.387 8.304 -0.2564 -0.3978 -0.2948 + 8190TIP3 H247130 7.386 2.509 8.228 -2.1900 1.1181 0.9095 + 8191TIP3 OH247131 6.916 1.880 9.609 -0.1844 -0.2012 0.0242 + 8191TIP3 H147132 6.869 1.804 9.574 1.4152 -0.5790 -1.4630 + 8191TIP3 H247133 6.858 1.954 9.591 -1.1289 -0.8892 0.1725 + 8192TIP3 OH247134 0.399 5.363 9.740 0.4496 0.3339 0.1066 + 8192TIP3 H147135 0.383 5.270 9.752 -2.5325 0.6794 -0.4518 + 8192TIP3 H247136 0.468 5.384 9.803 0.3727 -1.9896 1.0621 + 8193TIP3 OH247137 4.527 6.015 8.079 0.5160 0.1471 -0.2079 + 8193TIP3 H147138 4.573 5.945 8.033 -0.6536 0.0729 -1.2945 + 8193TIP3 H247139 4.461 5.970 8.132 1.8768 0.2216 1.6663 + 8194TIP3 OH247140 0.081 2.317 9.573 0.1566 0.2378 -0.3942 + 8194TIP3 H147141 0.023 2.317 9.649 2.1886 0.6929 1.2599 + 8194TIP3 H247142 0.072 2.405 9.536 0.7291 0.7814 0.6783 + 8195TIP3 OH247143 6.637 7.323 7.962 -0.5801 -0.0797 0.7309 + 8195TIP3 H147144 6.611 7.397 7.907 0.7440 0.5102 0.8738 + 8195TIP3 H247145 6.727 7.343 7.989 -0.5473 -1.2685 1.5763 + 8196TIP3 OH247146 7.398 0.788 1.101 -0.1771 -0.0691 0.1685 + 8196TIP3 H147147 7.335 0.748 1.161 1.5797 -2.2784 0.6423 + 8196TIP3 H247148 7.385 0.741 1.019 -0.3237 0.6886 -0.2499 + 8197TIP3 OH247149 2.340 0.443 0.455 0.3321 0.0287 -0.2949 + 8197TIP3 H147150 2.313 0.384 0.384 0.6253 -0.3607 -0.0827 + 8197TIP3 H247151 2.415 0.490 0.419 0.2968 0.0439 -0.3495 + 8198TIP3 OH247152 0.624 5.639 9.763 -0.2410 0.1604 -0.9842 + 8198TIP3 H147153 0.576 5.615 9.684 -0.5755 0.2573 -0.8100 + 8198TIP3 H247154 0.628 5.558 9.814 -3.1164 0.8554 0.5371 + 8199TIP3 OH247155 7.414 4.767 8.474 0.2594 -0.3240 -0.0862 + 8199TIP3 H147156 7.369 4.843 8.435 2.7934 0.2706 -2.1171 + 8199TIP3 H247157 7.470 4.805 8.541 -0.7469 -0.8341 1.0763 + 8200TIP3 OH247158 6.664 1.864 7.307 0.0467 0.0315 -0.1371 + 8200TIP3 H147159 6.645 1.891 7.218 3.7058 -0.7160 -1.3494 + 8200TIP3 H247160 6.707 1.940 7.347 -0.2426 -0.1160 0.4670 + 8201TIP3 OH247161 5.976 3.252 0.273 0.1267 -0.2958 0.0468 + 8201TIP3 H147162 5.928 3.314 0.327 -1.0546 -2.2362 1.3471 + 8201TIP3 H247163 6.015 3.191 0.335 2.7004 0.0463 -1.0835 + 8202TIP3 OH247164 3.206 6.387 3.226 0.2379 -0.0134 -0.2306 + 8202TIP3 H147165 3.148 6.313 3.246 -0.2505 0.4338 0.0351 + 8202TIP3 H247166 3.275 6.382 3.291 -0.1583 0.1486 0.2091 + 8203TIP3 OH247167 3.002 0.636 2.008 0.0302 -0.5306 -0.3228 + 8203TIP3 H147168 2.977 0.696 2.078 1.2520 -1.4736 0.9787 + 8203TIP3 H247169 3.051 0.566 2.052 0.9529 -1.1024 -2.1385 + 8204TIP3 OH247170 1.093 5.557 7.817 -0.1355 0.1803 -0.4893 + 8204TIP3 H147171 1.075 5.479 7.870 -1.9353 0.8840 0.0148 + 8204TIP3 H247172 1.131 5.523 7.736 -0.1592 -1.1552 0.0359 + 8205TIP3 OH247173 0.158 5.764 8.004 0.2086 -0.1790 -0.0090 + 8205TIP3 H147174 0.229 5.752 7.941 0.2721 2.1458 -0.4513 + 8205TIP3 H247175 0.192 5.826 8.068 -1.3937 0.9938 -0.2309 + 8206TIP3 OH247176 3.663 0.064 7.609 -0.1846 -0.3650 0.2515 + 8206TIP3 H147177 3.741 0.012 7.626 0.1783 -0.0115 -0.3097 + 8206TIP3 H247178 3.593 -0.001 7.598 0.6029 -0.8884 -2.3071 + 8207TIP3 OH247179 7.368 4.018 7.290 0.0013 -0.2122 -0.2059 + 8207TIP3 H147180 7.384 4.012 7.384 -1.8030 -1.5601 0.0683 + 8207TIP3 H247181 7.400 3.935 7.255 -0.1857 -0.1024 -0.6399 + 8208TIP3 OH247182 2.154 5.623 9.085 -0.4017 0.0754 0.8633 + 8208TIP3 H147183 2.131 5.591 8.998 -1.1813 -1.3092 1.5421 + 8208TIP3 H247184 2.204 5.703 9.069 -1.9780 0.7818 -0.7909 + 8209TIP3 OH247185 3.718 4.802 9.597 -0.0383 0.1520 0.6108 + 8209TIP3 H147186 3.628 4.830 9.614 0.2459 0.8603 1.0044 + 8209TIP3 H247187 3.717 4.772 9.506 -0.7417 -0.1530 0.7156 + 8210TIP3 OH247188 1.085 4.707 0.852 -1.0176 0.4018 0.2233 + 8210TIP3 H147189 1.091 4.795 0.815 -0.6777 -0.7675 -2.7595 + 8210TIP3 H247190 1.007 4.669 0.811 -0.7993 -0.9030 0.9602 + 8211TIP3 OH247191 1.203 6.895 8.153 0.2271 -0.1301 -0.4336 + 8211TIP3 H147192 1.245 6.809 8.163 1.2517 0.5286 1.2334 + 8211TIP3 H247193 1.179 6.898 8.060 2.2574 -1.2933 -1.0725 + 8212TIP3 OH247194 7.430 0.877 9.069 0.1300 -0.2210 0.1054 + 8212TIP3 H147195 7.383 0.810 9.119 0.1973 -1.5566 -1.5165 + 8212TIP3 H247196 7.393 0.960 9.099 -0.8352 -1.0504 1.2983 + 8213TIP3 OH247197 6.309 2.213 7.905 0.0357 -0.7075 -0.5273 + 8213TIP3 H147198 6.336 2.216 7.997 -2.6711 -0.2005 0.3322 + 8213TIP3 H247199 6.275 2.301 7.887 -0.5977 -1.1500 -1.6298 + 8214TIP3 OH247200 3.018 6.823 2.518 0.4781 -0.6944 0.6893 + 8214TIP3 H147201 2.989 6.736 2.493 -2.3352 1.1463 -3.5826 + 8214TIP3 H247202 2.941 6.865 2.555 1.0863 0.7383 0.4030 + 8215TIP3 OH247203 4.310 5.928 1.833 0.3591 -0.3142 0.1997 + 8215TIP3 H147204 4.237 5.919 1.894 -0.1207 -0.7289 -0.4233 + 8215TIP3 H247205 4.269 5.953 1.750 0.9468 -0.3105 -0.0978 + 8216TIP3 OH247206 6.024 5.981 1.518 -0.0590 -0.3158 -0.3662 + 8216TIP3 H147207 5.997 5.893 1.543 0.4414 -0.0662 1.1349 + 8216TIP3 H247208 6.118 5.982 1.531 0.0006 0.3216 -0.7870 + 8217TIP3 OH247209 5.996 7.194 0.571 0.1029 0.3987 -0.6180 + 8217TIP3 H147210 5.965 7.108 0.544 -0.6661 0.6300 -0.4732 + 8217TIP3 H247211 5.952 7.211 0.654 1.5519 0.2041 0.2204 + 8218TIP3 OH247212 6.999 2.148 2.276 -0.1485 0.1710 -0.7236 + 8218TIP3 H147213 6.989 2.178 2.366 2.0043 -0.9267 -0.0587 + 8218TIP3 H247214 7.031 2.058 2.283 -0.7756 -0.2485 -2.6072 + 8219TIP3 OH247215 3.006 7.465 9.132 -0.2506 0.4139 -0.1624 + 8219TIP3 H147216 3.061 7.387 9.138 -2.8178 -1.6368 -1.2759 + 8219TIP3 H247217 3.003 7.485 9.038 1.5804 2.9079 0.1998 + 8220TIP3 OH247218 0.076 2.620 0.690 -0.0529 0.1220 0.2840 + 8220TIP3 H147219 0.032 2.580 0.614 1.2823 -1.6152 0.3617 + 8220TIP3 H247220 0.012 2.611 0.761 -0.7695 0.4786 -0.2961 + 8221TIP3 OH247221 6.304 4.354 9.575 -0.5577 0.6496 -0.0203 + 8221TIP3 H147222 6.231 4.396 9.621 -1.6179 1.5739 -2.4032 + 8221TIP3 H247223 6.349 4.425 9.532 1.0861 -0.0686 0.4351 + 8222TIP3 OH247224 2.595 2.417 9.173 0.1694 0.6598 -0.4476 + 8222TIP3 H147225 2.644 2.363 9.111 -1.4288 -1.6049 0.1014 + 8222TIP3 H247226 2.656 2.485 9.201 2.6986 -1.4633 -0.4593 + 8223TIP3 OH247227 2.046 4.737 0.261 -0.2269 0.2077 -0.3485 + 8223TIP3 H147228 2.139 4.715 0.254 -0.2775 0.2978 -1.4081 + 8223TIP3 H247229 2.007 4.704 0.180 -1.0422 0.5821 -0.1216 + 8224TIP3 OH247230 0.514 6.161 8.794 -0.9913 -0.5830 -0.1850 + 8224TIP3 H147231 0.510 6.168 8.699 -2.0738 -0.0403 -0.1103 + 8224TIP3 H247232 0.586 6.100 8.810 -1.2387 -1.2161 -1.3591 + 8225TIP3 OH247233 2.829 5.517 7.653 -0.1103 -0.5522 -0.2151 + 8225TIP3 H147234 2.882 5.456 7.704 -0.3163 -0.6119 -0.0685 + 8225TIP3 H247235 2.850 5.497 7.562 -2.8080 -3.4016 -0.4159 + 8226TIP3 OH247236 0.630 5.635 1.873 -0.1049 -0.2859 -0.0920 + 8226TIP3 H147237 0.579 5.562 1.838 1.3885 -0.4671 -2.0312 + 8226TIP3 H247238 0.706 5.641 1.816 -0.3861 3.0864 -0.2919 + 8227TIP3 OH247239 2.141 2.827 2.747 -0.0158 0.5794 0.3789 + 8227TIP3 H147240 2.161 2.735 2.760 -0.9198 0.3428 0.2164 + 8227TIP3 H247241 2.047 2.833 2.765 -0.3007 1.1603 -1.1471 + 8228TIP3 OH247242 6.760 3.673 0.701 -0.3999 0.2768 0.7550 + 8228TIP3 H147243 6.757 3.766 0.723 1.8225 1.2171 -2.2251 + 8228TIP3 H247244 6.847 3.645 0.730 0.3311 0.1121 -1.4543 + 8229TIP3 OH247245 1.786 6.836 1.243 -0.1934 0.1007 0.0825 + 8229TIP3 H147246 1.783 6.850 1.338 1.4758 -0.5854 0.2833 + 8229TIP3 H247247 1.865 6.883 1.215 0.3290 -1.1710 -0.6629 + 8230TIP3 OH247248 0.479 4.690 8.526 0.0046 -0.1412 -0.6449 + 8230TIP3 H147249 0.468 4.675 8.432 -1.3580 -0.4545 -0.4507 + 8230TIP3 H247250 0.463 4.784 8.538 0.9649 0.0530 -0.8215 + 8231TIP3 OH247251 1.491 6.253 7.863 -0.2368 -0.6520 0.1707 + 8231TIP3 H147252 1.578 6.233 7.829 0.1553 0.3645 0.5211 + 8231TIP3 H247253 1.504 6.332 7.916 -1.3094 -0.6910 0.5169 + 8232TIP3 OH247254 4.119 3.274 0.024 -0.5703 -0.3439 0.1458 + 8232TIP3 H147255 4.154 3.341 0.082 0.9926 -1.0331 0.0494 + 8232TIP3 H247256 4.122 3.193 0.076 -3.7093 -0.2025 0.7556 + 8233TIP3 OH247257 4.991 2.749 8.594 0.3385 -0.0384 0.2030 + 8233TIP3 H147258 5.002 2.837 8.628 1.1652 -0.5506 1.3220 + 8233TIP3 H247259 4.903 2.748 8.557 0.3204 1.2443 0.1793 + 8234TIP3 OH247260 5.214 0.534 2.195 -0.2542 0.3654 -0.1801 + 8234TIP3 H147261 5.148 0.584 2.148 0.5064 0.5373 -1.0974 + 8234TIP3 H247262 5.211 0.447 2.155 -0.2924 0.2179 0.1410 + 8235TIP3 OH247263 3.570 7.489 9.040 -0.6073 -0.5720 -0.2353 + 8235TIP3 H147264 3.483 7.495 9.001 -0.3439 -1.1365 -0.9361 + 8235TIP3 H247265 3.630 7.507 8.967 -0.1395 3.5136 0.9242 + 8236TIP3 OH247266 1.372 2.761 10.038 0.1587 0.3796 0.2228 + 8236TIP3 H147267 1.404 2.733 9.952 0.6693 0.3438 0.4183 + 8236TIP3 H247268 1.452 2.773 10.090 -0.1933 -0.6674 1.0218 + 8237TIP3 OH247269 6.948 1.906 8.385 0.2114 -0.2611 0.1521 + 8237TIP3 H147270 7.031 1.865 8.361 0.6172 0.2739 0.6034 + 8237TIP3 H247271 6.962 2.000 8.369 -0.2433 -0.1466 0.3974 + 8238TIP3 OH247272 0.823 7.290 7.118 -0.1780 -0.3329 0.1176 + 8238TIP3 H147273 0.754 7.336 7.071 0.9114 -0.5845 -1.8598 + 8238TIP3 H247274 0.815 7.199 7.091 0.6179 -0.4466 0.2190 + 8239TIP3 OH247275 0.115 4.744 6.707 0.3230 -0.4437 0.8296 + 8239TIP3 H147276 0.125 4.797 6.628 0.6118 -0.9989 0.4878 + 8239TIP3 H247277 0.063 4.798 6.766 -1.1400 -0.5977 -0.2874 + 8240TIP3 OH247278 3.803 7.504 7.111 0.0891 -0.0100 -0.3210 + 8240TIP3 H147279 3.743 7.514 7.185 2.1163 0.4774 1.3319 + 8240TIP3 H247280 3.823 7.593 7.083 0.9160 -0.1162 -0.1000 + 8241TIP3 OH247281 3.328 3.111 9.637 -0.4910 0.1190 -0.3030 + 8241TIP3 H147282 3.306 3.104 9.544 -0.2627 0.3424 -0.3757 + 8241TIP3 H247283 3.310 3.203 9.658 -1.9434 -0.2587 0.2365 + 8242TIP3 OH247284 1.150 1.638 2.450 -0.7247 -0.6881 0.3065 + 8242TIP3 H147285 1.060 1.639 2.417 -1.1174 0.2999 1.3269 + 8242TIP3 H247286 1.164 1.549 2.480 -1.1206 -1.0297 -0.4925 + 8243TIP3 OH247287 2.184 3.832 1.763 -0.1732 0.1711 -0.0553 + 8243TIP3 H147288 2.177 3.917 1.807 0.8741 0.0413 0.3775 + 8243TIP3 H247289 2.151 3.849 1.674 1.8056 1.5332 -0.6017 + 8244TIP3 OH247290 6.167 2.710 0.478 0.7972 -0.1426 0.1018 + 8244TIP3 H147291 6.174 2.735 0.570 0.3704 -0.1593 0.1406 + 8244TIP3 H247292 6.257 2.688 0.452 0.8019 -0.9021 0.7337 + 8245TIP3 OH247293 3.314 6.683 8.195 -0.4461 -0.1121 -0.1237 + 8245TIP3 H147294 3.325 6.621 8.267 -1.3794 0.1360 0.2503 + 8245TIP3 H247295 3.331 6.632 8.116 2.6186 0.0706 0.2916 + 8246TIP3 OH247296 4.578 3.175 2.010 -0.3591 -0.2596 -0.2493 + 8246TIP3 H147297 4.500 3.127 2.037 0.0126 -1.4905 -1.2525 + 8246TIP3 H247298 4.611 3.214 2.091 -2.1384 0.5124 0.1416 + 8247TIP3 OH247299 1.399 2.073 3.382 0.0053 -0.1889 0.2269 + 8247TIP3 H147300 1.312 2.093 3.415 0.6617 1.6501 0.9783 + 8247TIP3 H247301 1.390 1.988 3.338 -2.0180 -0.2777 0.7502 + 8248TIP3 OH247302 4.903 3.929 7.565 0.0719 0.1285 0.5994 + 8248TIP3 H147303 4.967 3.869 7.604 1.1784 0.6319 -0.3654 + 8248TIP3 H247304 4.899 3.904 7.473 -0.2452 0.8532 0.4059 + 8249TIP3 OH247305 0.517 3.115 2.021 -0.0750 -0.3798 -0.2759 + 8249TIP3 H147306 0.523 3.206 2.048 -0.1906 -0.4152 -0.1334 + 8249TIP3 H247307 0.437 3.082 2.060 1.5953 -1.4781 2.5312 + 8250TIP3 OH247308 1.155 0.739 1.400 0.7475 -0.1482 0.1063 + 8250TIP3 H147309 1.068 0.705 1.376 1.2747 -1.1407 -0.5190 + 8250TIP3 H247310 1.157 0.736 1.495 0.9348 -2.4585 0.0928 + 8251TIP3 OH247311 0.834 2.771 7.281 -0.0660 -0.5147 -0.4857 + 8251TIP3 H147312 0.785 2.714 7.222 -1.8948 -0.1280 0.6050 + 8251TIP3 H247313 0.834 2.856 7.236 -0.5524 -0.4743 -0.4130 + 8252TIP3 OH247314 2.336 1.129 9.609 -0.0831 0.4002 -0.0098 + 8252TIP3 H147315 2.375 1.042 9.605 -1.5177 -0.4793 2.6326 + 8252TIP3 H247316 2.263 1.125 9.546 0.1420 -0.1510 -0.2392 + 8253TIP3 OH247317 7.452 0.645 7.143 0.4692 -0.6244 -0.0511 + 8253TIP3 H147318 7.524 0.585 7.124 -0.7334 -2.0826 -0.2170 + 8253TIP3 H247319 7.384 0.620 7.080 0.3598 1.7860 -0.9840 + 8254TIP3 OH247320 3.276 4.926 8.392 -0.4534 -0.0748 0.1686 + 8254TIP3 H147321 3.341 4.976 8.343 1.5853 -0.8025 1.9914 + 8254TIP3 H247322 3.259 4.849 8.338 -0.1312 0.3340 -0.5292 + 8255TIP3 OH247323 4.282 2.623 1.770 0.6172 0.2016 -0.1331 + 8255TIP3 H147324 4.344 2.554 1.793 -1.1051 -1.2520 0.3874 + 8255TIP3 H247325 4.231 2.586 1.698 2.1292 2.4622 -2.5249 + 8256TIP3 OH247326 4.834 1.064 1.787 -0.4301 -0.5413 0.1953 + 8256TIP3 H147327 4.852 1.152 1.819 1.1670 -0.3664 -1.0654 + 8256TIP3 H247328 4.740 1.052 1.803 -0.2958 0.5644 2.2700 + 8257TIP3 OH247329 1.844 1.313 1.629 -0.2658 0.0768 0.6271 + 8257TIP3 H147330 1.853 1.328 1.534 -0.7987 0.2712 0.6054 + 8257TIP3 H247331 1.842 1.218 1.638 2.2404 -0.0327 0.6815 + 8258TIP3 OH247332 7.290 3.168 9.752 -0.0471 0.3625 0.0015 + 8258TIP3 H147333 7.357 3.231 9.727 -0.1605 -0.0783 -1.5583 + 8258TIP3 H247334 7.217 3.221 9.782 0.3204 0.9159 -0.0638 + 8259TIP3 OH247335 3.369 7.490 1.606 0.0166 0.0150 -0.1207 + 8259TIP3 H147336 3.312 7.567 1.613 -0.6822 -0.2119 -2.6094 + 8259TIP3 H247337 3.325 7.422 1.657 0.5767 1.1321 2.0045 + 8260TIP3 OH247338 0.175 0.043 2.741 0.4900 0.1202 0.5944 + 8260TIP3 H147339 0.104 0.032 2.678 1.0131 -1.9108 0.2574 + 8260TIP3 H247340 0.243 0.090 2.693 -0.2175 1.2001 0.6113 + 8261TIP3 OH247341 3.867 7.305 1.855 -0.2762 -1.2716 -0.3741 + 8261TIP3 H147342 3.786 7.319 1.807 0.6614 0.3740 -1.5864 + 8261TIP3 H247343 3.880 7.386 1.905 -0.2938 -2.2364 1.2656 + 8262TIP3 OH247344 6.558 3.066 2.177 0.2810 0.1592 0.2510 + 8262TIP3 H147345 6.535 3.097 2.089 1.6314 0.8026 0.1112 + 8262TIP3 H247346 6.620 2.996 2.162 0.7235 0.4520 0.6971 + 8263TIP3 OH247347 5.614 6.834 7.296 -0.0714 -0.1557 -0.1118 + 8263TIP3 H147348 5.548 6.877 7.241 -1.7122 0.0991 1.9258 + 8263TIP3 H247349 5.588 6.742 7.298 0.6106 -0.3663 -0.5872 + 8264TIP3 OH247350 6.515 6.216 7.641 0.8315 -0.2387 -0.3072 + 8264TIP3 H147351 6.443 6.188 7.697 0.8636 -0.2800 -0.2868 + 8264TIP3 H247352 6.536 6.304 7.672 0.4343 -0.0129 -0.6636 + 8265TIP3 OH247353 1.205 1.815 1.017 -0.1123 -0.0922 0.0941 + 8265TIP3 H147354 1.267 1.852 1.080 0.7010 0.2288 -0.8724 + 8265TIP3 H247355 1.260 1.768 0.954 -0.8248 0.3676 -0.8945 + 8266TIP3 OH247356 6.932 6.032 2.166 0.0797 0.2150 0.4962 + 8266TIP3 H147357 6.934 5.936 2.172 1.0651 0.1786 -0.2645 + 8266TIP3 H247358 7.001 6.061 2.226 1.4281 0.3406 -1.0797 + 8267TIP3 OH247359 3.479 4.548 0.885 0.7998 0.3657 0.3667 + 8267TIP3 H147360 3.492 4.492 0.962 1.7116 -0.1803 -0.1821 + 8267TIP3 H247361 3.413 4.502 0.833 1.2486 0.0041 0.1157 + 8268TIP3 OH247362 6.068 6.514 0.748 -0.6388 -0.1860 0.3446 + 8268TIP3 H147363 6.007 6.562 0.804 -0.5501 -0.4926 0.7081 + 8268TIP3 H247364 6.132 6.477 0.808 -0.7165 -0.7776 0.0721 + 8269TIP3 OH247365 2.301 5.846 0.192 0.6793 0.3647 -0.1505 + 8269TIP3 H147366 2.277 5.761 0.228 3.5639 0.3113 2.0086 + 8269TIP3 H247367 2.242 5.908 0.234 -0.0894 -0.3513 -0.1571 + 8270TIP3 OH247368 7.041 1.272 2.395 0.2289 -0.0464 0.4908 + 8270TIP3 H147369 7.026 1.285 2.301 1.8527 0.7733 0.3185 + 8270TIP3 H247370 6.969 1.320 2.436 -1.8301 -2.2583 -0.2820 + 8271TIP3 OH247371 2.958 4.552 7.881 0.1733 0.3107 0.1002 + 8271TIP3 H147372 2.945 4.546 7.786 0.8962 -2.2236 0.0969 + 8271TIP3 H247373 3.053 4.552 7.892 0.0988 -0.2461 0.8356 + 8272TIP3 OH247374 1.341 6.582 1.999 0.0522 -1.0622 -0.4926 + 8272TIP3 H147375 1.400 6.524 2.048 2.4791 1.4855 -0.1326 + 8272TIP3 H247376 1.290 6.524 1.943 0.6356 -3.6863 1.5151 + 8273TIP3 OH247377 1.240 3.057 0.520 0.2934 0.2773 0.4805 + 8273TIP3 H147378 1.188 3.129 0.556 -0.0584 0.0555 0.4187 + 8273TIP3 H247379 1.297 3.031 0.592 -0.3076 -0.0721 0.8404 + 8274TIP3 OH247380 4.821 5.474 2.701 -0.5492 0.0349 -0.0302 + 8274TIP3 H147381 4.759 5.479 2.774 -0.8273 0.4711 -0.2861 + 8274TIP3 H247382 4.824 5.563 2.666 1.4676 0.4168 0.9761 + 8275TIP3 OH247383 4.933 7.262 10.100 0.3425 0.1318 0.0135 + 8275TIP3 H147384 5.014 7.297 10.064 -0.3384 -0.1472 -1.9546 + 8275TIP3 H247385 4.888 7.224 10.024 -1.2145 -0.5150 1.2007 + 8276TIP3 OH247386 5.997 3.720 7.499 -0.6055 -0.4348 0.2933 + 8276TIP3 H147387 5.937 3.784 7.539 -1.1406 -0.3232 -0.6505 + 8276TIP3 H247388 5.954 3.696 7.417 0.6777 -0.3023 -0.4434 + 8277TIP3 OH247389 1.369 7.266 6.712 -0.5472 -0.3455 -0.2084 + 8277TIP3 H147390 1.366 7.249 6.618 1.3519 0.7419 -0.5146 + 8277TIP3 H247391 1.424 7.196 6.747 0.9148 0.7281 -0.3194 + 8278TIP3 OH247392 3.676 6.975 9.728 -0.1681 -0.6148 -0.0405 + 8278TIP3 H147393 3.643 6.927 9.652 -2.6224 1.0621 -0.1132 + 8278TIP3 H247394 3.754 7.020 9.695 0.1135 -1.6757 -0.9073 + 8279TIP3 OH247395 4.209 2.438 9.293 0.3667 0.1037 -0.1240 + 8279TIP3 H147396 4.180 2.347 9.281 -0.7480 0.3647 0.4377 + 8279TIP3 H247397 4.128 2.489 9.291 0.8513 0.9425 0.8750 + 8280TIP3 OH247398 1.817 4.540 9.725 0.0593 0.4383 -1.1385 + 8280TIP3 H147399 1.873 4.507 9.795 -1.6719 2.1578 1.2128 + 8280TIP3 H247400 1.873 4.597 9.674 0.8627 0.8545 0.1671 + 8281TIP3 OH247401 6.949 5.008 8.987 -0.0066 0.5633 -0.7749 + 8281TIP3 H147402 6.915 5.071 9.050 1.1369 0.5334 -0.0969 + 8281TIP3 H247403 7.023 4.967 9.031 -1.4100 -2.1394 -0.7600 + 8282TIP3 OH247404 7.260 4.810 6.663 -0.0369 -0.3362 0.6697 + 8282TIP3 H147405 7.333 4.866 6.636 -1.5124 0.7887 -1.2596 + 8282TIP3 H247406 7.259 4.740 6.597 -0.1584 -0.8754 1.2358 + 8283TIP3 OH247407 3.972 0.908 8.754 0.3039 0.2662 0.1672 + 8283TIP3 H147408 3.947 0.842 8.689 -0.7861 -0.7693 1.5680 + 8283TIP3 H247409 3.913 0.982 8.737 1.6763 1.0254 -1.5503 + 8284TIP3 OH247410 1.017 4.594 9.119 -0.2326 -0.4964 -1.0967 + 8284TIP3 H147411 0.948 4.651 9.155 2.5242 2.0644 0.5821 + 8284TIP3 H247412 1.033 4.629 9.032 -0.5117 -0.5954 -1.1901 + 8285TIP3 OH247413 0.750 1.651 7.926 0.2876 0.7425 0.0269 + 8285TIP3 H147414 0.717 1.640 7.837 0.2728 2.1950 -0.1657 + 8285TIP3 H247415 0.830 1.599 7.929 -0.2437 -0.1146 -0.5217 + 8286TIP3 OH247416 2.561 6.529 1.887 -0.0633 0.0644 0.1160 + 8286TIP3 H147417 2.643 6.570 1.859 -0.3104 0.9550 0.6512 + 8286TIP3 H247418 2.574 6.507 1.979 -1.1472 2.2288 0.8554 + 8287TIP3 OH247419 0.792 5.413 8.136 0.6414 0.6364 0.1098 + 8287TIP3 H147420 0.729 5.469 8.092 -0.3336 -0.5560 -0.0517 + 8287TIP3 H247421 0.772 5.423 8.229 0.7733 0.9184 0.1057 + 8288TIP3 OH247422 7.422 0.492 2.568 0.2611 -0.1046 0.0518 + 8288TIP3 H147423 7.516 0.473 2.560 0.1712 -0.1423 -1.0581 + 8288TIP3 H247424 7.399 0.535 2.486 -0.2558 1.8623 1.1759 + 8289TIP3 OH247425 1.687 4.712 3.094 -0.1867 -0.1701 1.0156 + 8289TIP3 H147426 1.750 4.640 3.094 -0.4438 -0.4667 -0.9468 + 8289TIP3 H247427 1.734 4.783 3.050 -0.3982 0.4266 1.7350 + 8290TIP3 OH247428 5.967 2.533 0.513 -0.4800 -0.3405 -0.6145 + 8290TIP3 H147429 6.031 2.599 0.486 0.1573 -1.0280 -0.8187 + 8290TIP3 H247430 6.019 2.454 0.529 -1.2703 -0.8904 -0.6883 + 8291TIP3 OH247431 6.076 3.380 2.273 -0.0794 -0.3947 -0.6178 + 8291TIP3 H147432 6.161 3.395 2.232 0.8813 -0.0541 1.3786 + 8291TIP3 H247433 6.022 3.342 2.204 1.7763 -0.8764 -1.8668 + 8292TIP3 OH247434 6.404 7.009 0.669 -0.2143 -0.0420 -0.2554 + 8292TIP3 H147435 6.402 6.943 0.738 0.0345 0.8725 0.6488 + 8292TIP3 H247436 6.357 7.084 0.705 1.6913 1.2252 -0.2022 + 8293TIP3 OH247437 6.304 6.935 1.729 0.0300 -0.5460 0.1671 + 8293TIP3 H147438 6.212 6.912 1.744 -0.1990 0.5800 0.6630 + 8293TIP3 H247439 6.354 6.864 1.768 -0.6337 -0.3380 1.4636 + 8294TIP3 OH247440 6.088 1.035 7.587 0.1755 -0.1275 0.1397 + 8294TIP3 H147441 6.066 1.056 7.496 0.1109 -0.7838 0.0049 + 8294TIP3 H247442 6.031 0.963 7.610 0.7541 -0.4977 0.4449 + 8295TIP3 OH247443 6.099 7.168 9.225 0.3603 0.0914 -0.4876 + 8295TIP3 H147444 6.167 7.233 9.210 1.7538 -0.8542 1.3304 + 8295TIP3 H247445 6.063 7.190 9.310 0.9408 -1.5301 0.2204 + 8296TIP3 OH247446 1.077 0.767 9.922 0.4812 -0.0447 -0.3361 + 8296TIP3 H147447 1.129 0.847 9.918 0.2412 0.0448 -3.0305 + 8296TIP3 H247448 1.116 0.709 9.857 -0.9595 -1.1146 -0.2967 + 8297TIP3 OH247449 1.801 2.324 7.660 0.3429 -0.3307 0.4892 + 8297TIP3 H147450 1.744 2.320 7.583 1.5466 -2.1843 -0.3890 + 8297TIP3 H247451 1.849 2.406 7.650 -0.0414 -0.1965 -0.3344 + 8298TIP3 OH247452 7.073 3.329 2.797 -0.2315 0.0549 0.2941 + 8298TIP3 H147453 7.111 3.407 2.758 0.5963 -0.0511 0.8760 + 8298TIP3 H247454 7.107 3.326 2.886 -1.2147 -0.3140 0.6826 + 8299TIP3 OH247455 4.920 3.140 6.597 -0.0064 -0.0771 -0.6016 + 8299TIP3 H147456 4.996 3.194 6.618 0.5278 0.0551 -2.6697 + 8299TIP3 H247457 4.941 3.054 6.633 1.4452 -0.2104 -1.6972 + 8300TIP3 OH247458 6.203 6.495 0.488 0.1146 0.3928 0.1567 + 8300TIP3 H147459 6.202 6.489 0.583 -0.1280 -0.7360 0.0979 + 8300TIP3 H247460 6.116 6.466 0.461 1.0458 -2.0054 -0.5171 + 8301TIP3 OH247461 1.117 5.856 8.016 0.0182 0.1166 -0.5241 + 8301TIP3 H147462 1.146 5.947 8.017 -1.1260 0.4933 -0.3741 + 8301TIP3 H247463 1.044 5.853 7.954 -1.3909 -0.2021 1.0582 + 8302TIP3 OH247464 4.500 4.070 1.401 0.6152 -0.5268 0.1693 + 8302TIP3 H147465 4.554 4.138 1.441 -0.8262 0.8839 -0.2023 + 8302TIP3 H247466 4.451 4.032 1.474 -0.0398 0.2152 0.1289 + 8303TIP3 OH247467 1.633 6.533 2.694 -0.6481 -0.0968 -0.6053 + 8303TIP3 H147468 1.720 6.495 2.686 -0.9968 -0.7285 -1.5575 + 8303TIP3 H247469 1.639 6.617 2.648 -0.6599 -0.3349 -1.0392 + 8304TIP3 OH247470 5.612 0.023 8.608 -0.3568 -1.1177 -0.8777 + 8304TIP3 H147471 5.698 0.057 8.585 -0.6721 0.6412 0.3433 + 8304TIP3 H247472 5.630 -0.060 8.653 0.4993 -2.0809 -2.8474 + 8305TIP3 OH247473 1.437 7.238 0.299 0.2563 -0.8211 -0.4092 + 8305TIP3 H147474 1.400 7.266 0.382 -1.9324 -1.5682 -1.0805 + 8305TIP3 H247475 1.465 7.148 0.314 1.1684 -0.5090 -0.1283 + 8306TIP3 OH247476 2.530 6.201 7.854 -0.0374 -0.1728 0.6784 + 8306TIP3 H147477 2.488 6.250 7.925 -0.4117 -1.8713 1.6949 + 8306TIP3 H247478 2.457 6.154 7.812 0.2864 0.2478 -0.3788 + 8307TIP3 OH247479 3.504 4.790 8.769 -0.2472 0.0902 0.1678 + 8307TIP3 H147480 3.469 4.813 8.855 -0.1974 2.4913 -0.3957 + 8307TIP3 H247481 3.430 4.800 8.709 0.4116 1.4761 -0.4708 + 8308TIP3 OH247482 1.716 0.071 0.826 -0.5005 0.2630 -0.6037 + 8308TIP3 H147483 1.793 0.079 0.769 -0.4213 -1.3759 -0.7716 + 8308TIP3 H247484 1.707 0.158 0.867 1.3954 0.5010 -0.6189 + 8309TIP3 OH247485 0.969 3.495 2.011 0.0343 0.1397 0.0482 + 8309TIP3 H147486 0.910 3.426 1.982 0.7503 0.5758 -2.7170 + 8309TIP3 H247487 0.913 3.571 2.024 -0.6041 -0.6173 2.0909 + 8310TIP3 OH247488 1.630 0.857 8.497 -0.1020 0.3602 0.2407 + 8310TIP3 H147489 1.586 0.935 8.530 0.9403 0.9981 0.1603 + 8310TIP3 H247490 1.690 0.890 8.431 -0.4331 -0.6415 -0.5840 + 8311TIP3 OH247491 4.228 1.913 0.422 0.0860 0.1391 0.3152 + 8311TIP3 H147492 4.161 1.945 0.361 0.1702 -2.0777 -1.0650 + 8311TIP3 H247493 4.193 1.830 0.455 2.1041 -1.0935 -0.4686 + 8312TIP3 OH247494 5.478 5.136 6.870 -0.0750 0.0002 -0.1061 + 8312TIP3 H147495 5.556 5.180 6.904 0.9901 -2.9497 1.6065 + 8312TIP3 H247496 5.495 5.127 6.776 1.2828 0.1542 0.1055 + 8313TIP3 OH247497 4.630 3.872 8.895 -0.0958 -0.1592 0.4863 + 8313TIP3 H147498 4.555 3.844 8.948 0.5970 -2.2104 0.4479 + 8313TIP3 H247499 4.687 3.796 8.892 1.4272 0.9706 -0.5253 + 8314TIP3 OH247500 4.049 1.560 6.745 0.1132 -0.1648 0.4917 + 8314TIP3 H147501 4.075 1.518 6.826 0.1841 -0.9860 0.0543 + 8314TIP3 H247502 4.110 1.633 6.735 -0.9331 0.9535 2.0003 + 8315TIP3 OH247503 7.185 0.320 0.294 -0.5296 0.1914 -0.1327 + 8315TIP3 H147504 7.216 0.230 0.301 0.3820 0.5986 1.5707 + 8315TIP3 H247505 7.265 0.372 0.285 -1.0735 0.8118 -1.7916 + 8316TIP3 OH247506 6.850 4.425 8.339 0.2369 0.5593 0.8016 + 8316TIP3 H147507 6.787 4.357 8.362 -1.4661 1.6677 -0.3808 + 8316TIP3 H247508 6.897 4.391 8.263 -1.0919 0.9417 -0.2210 + 8317TIP3 OH247509 3.922 5.971 0.858 0.5734 -0.5745 -0.0295 + 8317TIP3 H147510 3.940 5.886 0.816 0.3165 0.1739 -1.7247 + 8317TIP3 H247511 3.840 5.957 0.905 -0.3115 -0.8699 -1.5848 + 8318TIP3 OH247512 3.910 7.000 3.096 -0.0450 -0.4582 -0.4617 + 8318TIP3 H147513 3.816 6.991 3.079 -0.1316 -1.1421 0.3337 + 8318TIP3 H247514 3.931 6.928 3.156 0.7437 0.4386 0.3660 + 8319TIP3 OH247515 2.472 3.398 7.459 -0.4395 -0.2694 0.5717 + 8319TIP3 H147516 2.499 3.476 7.409 0.9437 -2.6679 -2.8153 + 8319TIP3 H247517 2.377 3.394 7.448 -0.3367 0.0953 -0.6984 + 8320TIP3 OH247518 3.261 6.145 2.372 -0.5663 -0.0912 -0.0614 + 8320TIP3 H147519 3.213 6.103 2.443 0.5027 -1.4673 -0.0992 + 8320TIP3 H247520 3.278 6.233 2.404 0.1105 -0.7540 1.5267 + 8321TIP3 OH247521 4.932 2.595 1.176 0.4050 0.0488 -0.0011 + 8321TIP3 H147522 4.954 2.688 1.166 0.2040 0.1071 0.0796 + 8321TIP3 H247523 5.014 2.549 1.160 0.3691 0.2035 -0.6863 + 8322TIP3 OH247524 0.974 6.112 10.040 -0.1018 0.2089 0.4142 + 8322TIP3 H147525 0.945 6.166 9.966 2.3338 0.2952 -0.5625 + 8322TIP3 H247526 1.050 6.065 10.007 0.2743 -0.7437 2.4987 + 8323TIP3 OH247527 6.382 7.270 7.888 0.2074 -0.0266 -0.3702 + 8323TIP3 H147528 6.359 7.325 7.813 0.3474 1.7603 0.8436 + 8323TIP3 H247529 6.471 7.298 7.911 0.3949 -0.9858 0.1047 + 8324TIP3 OH247530 6.943 2.627 2.037 0.5989 -0.4186 -0.2304 + 8324TIP3 H147531 6.941 2.541 1.995 -0.5126 -0.5378 0.0200 + 8324TIP3 H247532 6.975 2.610 2.126 -3.1532 -1.2838 1.1705 + 8325TIP3 OH247533 0.084 0.441 2.045 0.6020 -0.3324 -0.1978 + 8325TIP3 H147534 0.175 0.434 2.073 0.2690 -1.6673 0.6351 + 8325TIP3 H247535 0.087 0.423 1.951 1.0710 -1.6633 0.0467 + 8326TIP3 OH247536 7.048 5.157 8.332 -0.0918 -0.5195 -0.4980 + 8326TIP3 H147537 7.117 5.220 8.352 -0.6447 0.5702 -1.8596 + 8326TIP3 H247538 7.079 5.075 8.369 1.2280 0.2800 0.2345 + 8327TIP3 OH247539 6.745 1.196 8.766 0.0440 -0.2692 0.0001 + 8327TIP3 H147540 6.714 1.286 8.755 -0.0800 -0.4302 -1.0816 + 8327TIP3 H247541 6.823 1.191 8.711 0.5323 -0.5999 0.7017 + 8328TIP3 OH247542 5.154 2.875 0.509 0.0209 -0.3379 -0.2964 + 8328TIP3 H147543 5.187 2.946 0.564 -2.5627 1.5312 -0.9488 + 8328TIP3 H247544 5.227 2.814 0.502 1.4560 0.8620 2.5986 + 8329TIP3 OH247545 3.889 2.101 1.140 -0.3348 -0.0591 -0.1751 + 8329TIP3 H147546 3.983 2.117 1.144 -0.2869 -0.6001 1.8161 + 8329TIP3 H247547 3.870 2.088 1.047 1.4658 0.5153 -0.6441 + 8330TIP3 OH247548 6.719 0.366 2.805 -0.0242 0.4704 0.4257 + 8330TIP3 H147549 6.762 0.345 2.888 -0.0197 -1.3929 0.0110 + 8330TIP3 H247550 6.646 0.304 2.800 -2.1601 2.8106 0.5900 + 8331TIP3 OH247551 3.440 3.723 1.523 -0.7667 -0.0657 -0.5067 + 8331TIP3 H147552 3.424 3.630 1.509 2.8949 -0.9185 -0.0021 + 8331TIP3 H247553 3.397 3.742 1.606 -0.2887 -1.7447 0.1688 + 8332TIP3 OH247554 4.137 2.819 9.942 -0.1760 -0.0051 0.0483 + 8332TIP3 H147555 4.201 2.850 9.877 0.5273 -1.3953 0.0387 + 8332TIP3 H247556 4.104 2.738 9.906 -0.2962 -0.4394 1.1019 + 8333TIP3 OH247557 2.187 4.522 1.258 -0.1888 0.4428 0.6337 + 8333TIP3 H147558 2.209 4.491 1.170 0.0158 1.1534 0.4275 + 8333TIP3 H247559 2.114 4.467 1.286 0.0384 -0.0799 0.1944 + 8334TIP3 OH247560 0.005 1.932 3.257 -0.5500 0.4402 0.1931 + 8334TIP3 H147561 0.075 1.904 3.315 -1.0001 -1.4829 -0.1445 + 8334TIP3 H247562 -0.066 1.959 3.316 -0.9349 -1.3146 0.5711 + 8335TIP3 OH247563 0.174 1.557 1.543 -0.2919 -0.3189 -0.1097 + 8335TIP3 H147564 0.249 1.499 1.524 0.3092 0.1401 0.8153 + 8335TIP3 H247565 0.197 1.640 1.502 -0.7503 -0.4585 -0.6641 + 8336TIP3 OH247566 6.426 1.756 2.080 0.7003 -0.7333 0.5455 + 8336TIP3 H147567 6.364 1.695 2.039 1.7312 -0.6963 -1.2036 + 8336TIP3 H247568 6.512 1.720 2.060 1.2909 0.1998 1.2965 + 8337TIP3 OH247569 2.267 5.690 6.975 0.4309 0.1812 0.0591 + 8337TIP3 H147570 2.280 5.784 6.966 1.0440 0.0273 -0.6936 + 8337TIP3 H247571 2.351 5.651 6.951 -0.0227 -0.5916 -0.3170 + 8338TIP3 OH247572 2.344 2.306 0.341 -0.9990 0.6623 -0.2568 + 8338TIP3 H147573 2.392 2.322 0.260 -2.1607 1.7450 -0.7655 + 8338TIP3 H247574 2.353 2.388 0.391 3.8028 -1.4229 3.0526 + 8339TIP3 OH247575 1.148 3.351 0.556 -0.2387 0.1002 0.5929 + 8339TIP3 H147576 1.199 3.421 0.596 -1.8589 0.6967 1.7255 + 8339TIP3 H247577 1.072 3.396 0.518 -0.2351 -0.8175 -0.5411 + 8340TIP3 OH247578 0.587 1.798 2.809 0.9944 -0.4462 -0.0951 + 8340TIP3 H147579 0.506 1.816 2.761 0.3173 0.8111 1.4448 + 8340TIP3 H247580 0.564 1.728 2.870 0.6882 0.7853 1.2296 + 8341TIP3 OH247581 5.924 1.116 9.834 0.8144 -0.0135 0.0270 + 8341TIP3 H147582 5.938 1.036 9.782 -0.4584 -0.1490 -0.1394 + 8341TIP3 H247583 5.920 1.186 9.769 -1.3074 -0.2472 -0.1756 + 8342TIP3 OH247584 6.948 1.062 9.701 0.1227 0.2404 -0.1153 + 8342TIP3 H147585 6.891 1.002 9.652 -0.2544 -1.1214 1.8444 + 8342TIP3 H247586 7.031 1.058 9.655 -0.4400 -0.3264 -1.1284 + 8343TIP3 OH247587 3.620 3.613 7.090 -0.0511 -0.0253 0.7540 + 8343TIP3 H147588 3.675 3.570 7.024 -0.6260 -0.3575 0.4754 + 8343TIP3 H247589 3.585 3.690 7.045 -0.1704 -0.0639 0.7795 + 8344TIP3 OH247590 4.008 4.030 8.603 0.4751 0.0488 -0.2244 + 8344TIP3 H147591 3.921 4.061 8.630 -0.3895 -1.3678 -1.2640 + 8344TIP3 H247592 4.056 4.110 8.583 -0.6625 0.8592 0.1562 + 8345TIP3 OH247593 0.014 4.997 0.552 -0.6946 -0.0345 -0.0126 + 8345TIP3 H147594 -0.070 5.023 0.592 -1.6218 -1.1953 -1.1599 + 8345TIP3 H247595 0.018 4.903 0.564 -0.0296 -0.1230 -0.8812 + 8346TIP3 OH247596 3.261 6.037 7.939 0.0856 0.3691 -0.0689 + 8346TIP3 H147597 3.191 6.051 8.004 1.2156 0.3612 1.1929 + 8346TIP3 H247598 3.214 6.016 7.858 -1.3601 -0.5912 0.9620 + 8347TIP3 OH247599 5.968 3.822 9.508 -0.2442 0.2563 0.4567 + 8347TIP3 H147600 5.938 3.791 9.422 -0.7625 0.7985 0.4311 + 8347TIP3 H247601 6.060 3.796 9.513 0.2209 1.4770 -0.8846 + 8348TIP3 OH247602 2.034 7.421 1.548 -0.2645 -0.0029 0.2945 + 8348TIP3 H147603 2.051 7.362 1.474 1.6858 0.9981 -0.1239 + 8348TIP3 H247604 1.941 7.444 1.539 -0.2096 -0.3332 -1.5387 + 8349TIP3 OH247605 2.638 6.128 1.994 -0.2384 -0.4997 -0.0535 + 8349TIP3 H147606 2.589 6.183 2.054 0.8563 -0.1835 0.5930 + 8349TIP3 H247607 2.711 6.094 2.047 1.0111 0.1454 -1.2835 + 8350TIP3 OH247608 5.210 6.001 9.495 0.5425 0.1221 0.7384 + 8350TIP3 H147609 5.305 6.012 9.492 0.3829 1.6886 -1.5352 + 8350TIP3 H247610 5.187 6.019 9.587 2.4638 -1.0156 1.5075 + 8351TIP3 OH247611 6.115 1.809 2.153 -0.3198 0.3413 0.4558 + 8351TIP3 H147612 6.197 1.781 2.112 -1.2080 1.1726 -2.1335 + 8351TIP3 H247613 6.052 1.741 2.129 -0.0638 -1.6121 4.4699 + 8352TIP3 OH247614 2.242 0.480 8.207 0.3429 -0.6962 -0.1065 + 8352TIP3 H147615 2.328 0.520 8.194 0.4762 0.1126 2.6466 + 8352TIP3 H247616 2.180 0.543 8.168 0.5856 2.2348 3.6299 + 8353TIP3 OH247617 6.098 6.607 7.898 0.0103 -0.0619 0.5640 + 8353TIP3 H147618 6.172 6.664 7.878 -0.6192 1.2589 1.7932 + 8353TIP3 H247619 6.030 6.667 7.929 -1.4929 -1.2659 -0.2576 + 8354TIP3 OH247620 6.897 7.260 9.430 -0.1955 0.2849 0.0404 + 8354TIP3 H147621 6.992 7.253 9.420 -0.1082 2.2780 -1.1690 + 8354TIP3 H247622 6.885 7.316 9.507 -0.3587 0.4949 -0.1345 + 8355TIP3 OH247623 2.290 5.974 9.481 0.4685 -1.0446 0.4331 + 8355TIP3 H147624 2.282 6.065 9.510 0.1959 -0.5855 -0.9961 + 8355TIP3 H247625 2.381 5.967 9.451 0.4201 -1.1734 0.3208 + 8356TIP3 OH247626 3.143 7.260 0.747 0.4659 -0.0125 0.0366 + 8356TIP3 H147627 3.143 7.176 0.792 0.3754 -0.2091 -0.3314 + 8356TIP3 H247628 3.118 7.323 0.815 -1.0893 -0.4789 -0.0569 + 8357TIP3 OH247629 6.979 5.263 0.200 -0.1671 -0.1323 0.5830 + 8357TIP3 H147630 7.042 5.334 0.189 0.0597 -0.3641 0.3711 + 8357TIP3 H247631 6.902 5.290 0.150 -0.2300 0.1380 0.8192 + 8358TIP3 OH247632 0.539 7.425 7.367 0.7861 -0.9265 -0.3127 + 8358TIP3 H147633 0.618 7.392 7.409 0.4158 -1.0528 0.3076 + 8358TIP3 H247634 0.569 7.497 7.311 1.2637 -0.5230 0.4422 + 8359TIP3 OH247635 6.439 4.507 0.847 0.1101 0.3513 0.3396 + 8359TIP3 H147636 6.525 4.532 0.881 0.5707 -0.1234 -0.4598 + 8359TIP3 H247637 6.386 4.587 0.854 0.7588 0.7845 0.3743 + 8360TIP3 OH247638 3.401 2.184 9.949 0.5020 -0.1538 0.3464 + 8360TIP3 H147639 3.314 2.219 9.966 -0.5860 -1.8658 -1.2868 + 8360TIP3 H247640 3.417 2.122 10.020 -0.6385 -1.5027 -0.5148 + 8361TIP3 OH247641 5.283 4.558 0.480 -0.4405 0.2601 -0.3650 + 8361TIP3 H147642 5.303 4.611 0.403 -2.3947 -2.2020 -2.7733 + 8361TIP3 H247643 5.242 4.479 0.445 2.4443 -3.0830 2.9214 + 8362TIP3 OH247644 6.410 1.057 2.951 -0.0781 -0.2493 -0.3805 + 8362TIP3 H147645 6.383 1.098 3.033 -0.1817 -0.0058 -0.5342 + 8362TIP3 H247646 6.363 1.106 2.883 0.3117 -0.1871 -0.6103 + 8363TIP3 OH247647 4.153 5.228 3.148 0.2286 -0.0382 -0.1822 + 8363TIP3 H147648 4.084 5.236 3.082 -1.3062 -0.1206 1.3662 + 8363TIP3 H247649 4.145 5.137 3.179 1.0115 -0.0295 0.0518 + 8364TIP3 OH247650 3.411 5.930 9.768 0.4023 0.4154 0.3117 + 8364TIP3 H147651 3.333 5.958 9.721 1.2463 0.3793 -1.1537 + 8364TIP3 H247652 3.426 5.999 9.833 -0.6907 0.5404 0.4509 + 8365TIP3 OH247653 3.379 0.787 7.997 0.5954 -0.2320 0.3882 + 8365TIP3 H147654 3.320 0.764 7.925 -0.6537 0.7280 1.0661 + 8365TIP3 H247655 3.463 0.802 7.955 -0.0727 0.1628 -0.8596 + 8366TIP3 OH247656 2.419 4.150 2.993 -0.2587 0.3936 0.1845 + 8366TIP3 H147657 2.495 4.198 2.960 -0.2053 -0.1053 -0.4414 + 8366TIP3 H247658 2.417 4.170 3.087 0.5019 0.6125 0.1626 + 8367TIP3 OH247659 0.599 2.435 0.598 -0.0106 0.0123 -0.0078 + 8367TIP3 H147660 0.503 2.437 0.603 -0.1981 -2.1742 -1.2305 + 8367TIP3 H247661 0.626 2.390 0.678 -0.3044 -2.0375 -0.9690 + 8368TIP3 OH247662 1.402 3.716 9.808 0.4337 0.1379 -0.8176 + 8368TIP3 H147663 1.341 3.784 9.779 -0.2318 0.4090 1.0752 + 8368TIP3 H247664 1.346 3.648 9.846 1.2120 1.3678 3.0482 + 8369TIP3 OH247665 0.367 3.332 9.083 0.3007 0.2426 0.0566 + 8369TIP3 H147666 0.400 3.413 9.121 -1.5645 1.1764 -0.1703 + 8369TIP3 H247667 0.303 3.300 9.147 1.3856 -1.3675 0.3930 + 8370TIP3 OH247668 5.116 4.962 9.121 -0.0454 -0.1986 -0.3953 + 8370TIP3 H147669 5.068 5.036 9.158 -0.4730 -0.9038 0.4882 + 8370TIP3 H247670 5.187 4.946 9.183 0.4589 -0.1023 -0.9384 + 8371TIP3 OH247671 4.808 3.393 8.932 0.0359 -0.0819 0.1067 + 8371TIP3 H147672 4.777 3.305 8.955 -1.5510 0.4515 0.1650 + 8371TIP3 H247673 4.903 3.388 8.940 -0.1027 -1.4413 1.3422 + 8372TIP3 OH247674 6.636 6.834 9.633 -0.6219 -0.2091 -0.1773 + 8372TIP3 H147675 6.716 6.799 9.672 0.3439 1.2269 -0.7791 + 8372TIP3 H247676 6.583 6.757 9.613 0.7332 -1.2188 -0.0238 + 8373TIP3 OH247677 2.298 0.771 0.248 0.2073 -0.1710 0.2773 + 8373TIP3 H147678 2.262 0.814 0.171 0.4748 0.5392 0.5439 + 8373TIP3 H247679 2.221 0.746 0.299 0.0562 0.5326 0.4073 + 8374TIP3 OH247680 1.154 7.054 1.871 -0.1423 -0.0371 -0.1958 + 8374TIP3 H147681 1.136 6.960 1.867 -1.5949 0.2399 -0.7730 + 8374TIP3 H247682 1.248 7.059 1.890 -0.0875 -1.5965 0.1146 + 8375TIP3 OH247683 5.509 4.573 8.606 0.1201 0.8841 -0.5232 + 8375TIP3 H147684 5.510 4.607 8.696 0.4463 -1.1642 0.2934 + 8375TIP3 H247685 5.431 4.614 8.566 -2.4833 -1.2120 1.9738 + 8376TIP3 OH247686 3.571 2.217 1.114 -0.5289 0.3285 0.0001 + 8376TIP3 H147687 3.599 2.269 1.190 0.1301 0.7892 -0.5432 + 8376TIP3 H247688 3.524 2.143 1.152 -0.7184 0.8627 0.8313 + 8377TIP3 OH247689 5.183 2.993 2.534 0.6245 0.3323 0.2497 + 8377TIP3 H147690 5.143 2.924 2.587 1.7637 -0.5029 0.0708 + 8377TIP3 H247691 5.109 3.042 2.499 -0.2133 -0.5864 0.6722 + 8378TIP3 OH247692 5.831 0.769 1.195 -0.2806 -0.2520 0.4351 + 8378TIP3 H147693 5.775 0.705 1.240 1.3127 -2.2433 -0.2875 + 8378TIP3 H247694 5.902 0.786 1.257 0.6673 -1.1882 -0.3768 + 8379TIP3 OH247695 1.628 4.998 1.851 0.4478 0.1452 0.2932 + 8379TIP3 H147696 1.558 5.045 1.807 0.5857 -0.5244 -0.6810 + 8379TIP3 H247697 1.705 5.015 1.797 0.4379 -1.4259 -0.2530 + 8380TIP3 OH247698 3.138 7.203 8.038 0.2186 0.6575 -0.0231 + 8380TIP3 H147699 3.075 7.243 8.098 -0.7472 1.8311 -1.7427 + 8380TIP3 H247700 3.223 7.235 8.069 -0.2108 0.9050 0.9485 + 8381TIP3 OH247701 2.392 3.248 1.606 0.1615 -0.1208 0.1127 + 8381TIP3 H147702 2.411 3.155 1.611 3.2667 0.3824 0.2163 + 8381TIP3 H247703 2.406 3.271 1.514 1.8191 0.5762 0.4923 + 8382TIP3 OH247704 0.329 2.842 1.176 -0.8646 0.0515 -0.1928 + 8382TIP3 H147705 0.341 2.761 1.126 -1.7793 0.0264 -0.3895 + 8382TIP3 H247706 0.344 2.912 1.113 0.2842 0.0541 0.0616 + 8383TIP3 OH247707 0.558 5.084 1.246 -0.3633 0.1773 0.1274 + 8383TIP3 H147708 0.514 5.157 1.203 -1.3441 0.2501 1.1968 + 8383TIP3 H247709 0.630 5.125 1.294 0.3066 0.1773 -0.8534 + 8384TIP3 OH247710 2.995 0.364 1.712 0.5499 -0.3006 0.1315 + 8384TIP3 H147711 3.003 0.329 1.801 1.1655 -0.5005 -0.0027 + 8384TIP3 H247712 2.912 0.413 1.714 1.7950 1.9809 1.6198 + 8385TIP3 OH247713 2.876 5.130 1.146 0.1253 0.2338 -0.2801 + 8385TIP3 H147714 2.813 5.192 1.109 -0.1140 0.9600 1.2466 + 8385TIP3 H247715 2.878 5.058 1.083 -2.1093 0.2509 -0.4828 + 8386TIP3 OH247716 7.289 1.375 8.295 -0.6656 -0.5022 0.3128 + 8386TIP3 H147717 7.270 1.425 8.215 1.9102 1.2480 0.6533 + 8386TIP3 H247718 7.349 1.306 8.266 0.3402 0.1878 0.6995 + 8387TIP3 OH247719 1.251 6.574 10.046 0.1390 -0.2336 -0.0927 + 8387TIP3 H147720 1.288 6.661 10.059 -1.0203 0.0975 1.3045 + 8387TIP3 H247721 1.311 6.515 10.091 1.1760 -0.2492 -1.4347 + 8388TIP3 OH247722 7.366 2.498 2.750 -0.0299 0.1438 0.0515 + 8388TIP3 H147723 7.301 2.563 2.779 -0.0942 0.1557 -0.1212 + 8388TIP3 H247724 7.374 2.439 2.825 -1.6099 -0.9349 -0.5801 + 8389TIP3 OH247725 6.485 2.848 0.340 -0.2347 0.1371 0.0950 + 8389TIP3 H147726 6.399 2.886 0.326 -0.4294 -0.3637 -0.0557 + 8389TIP3 H247727 6.484 2.818 0.431 -0.3327 -0.1693 -0.0082 + 8390TIP3 OH247728 1.109 0.475 1.482 -0.3933 0.2375 -0.7206 + 8390TIP3 H147729 1.201 0.499 1.494 -0.6897 2.3329 -2.0641 + 8390TIP3 H247730 1.107 0.429 1.399 -0.5222 -0.1412 -0.5103 + 8391TIP3 OH247731 6.679 2.203 9.338 0.6455 -0.3342 0.5603 + 8391TIP3 H147732 6.745 2.135 9.349 1.2906 0.2302 0.2538 + 8391TIP3 H247733 6.604 2.173 9.390 1.5437 -0.4531 1.8142 + 8392TIP3 OH247734 5.199 7.428 2.143 -0.3718 -0.0041 -0.1310 + 8392TIP3 H147735 5.195 7.424 2.048 0.3294 0.4218 -0.1895 + 8392TIP3 H247736 5.108 7.442 2.171 -1.2333 -3.8141 -0.4940 + 8393TIP3 OH247737 2.176 7.001 9.212 -0.2521 -0.4264 0.0344 + 8393TIP3 H147738 2.191 6.916 9.253 -0.1621 0.2407 1.4778 + 8393TIP3 H247739 2.258 7.049 9.226 -0.5067 0.0931 -0.2248 + 8394TIP3 OH247740 1.900 4.669 8.235 -0.1582 0.2803 0.0673 + 8394TIP3 H147741 1.947 4.661 8.318 0.3744 2.0537 -0.0117 + 8394TIP3 H247742 1.841 4.594 8.234 -0.6274 0.5170 2.3447 + 8395TIP3 OH247743 2.732 0.679 8.912 0.1097 0.4594 -0.6057 + 8395TIP3 H147744 2.654 0.682 8.968 0.5738 0.5358 0.0563 + 8395TIP3 H247745 2.723 0.598 8.863 -0.1457 0.2128 -0.1656 + 8396TIP3 OH247746 1.109 1.564 9.984 -0.3192 0.0073 0.1316 + 8396TIP3 H147747 1.113 1.478 10.024 0.2994 1.1407 2.6894 + 8396TIP3 H247748 1.187 1.567 9.928 0.8369 -0.3804 1.6552 + 8397TIP3 OH247749 0.979 3.722 10.017 0.6835 -0.6974 0.4111 + 8397TIP3 H147750 1.047 3.764 9.965 1.9972 -3.2178 -0.0450 + 8397TIP3 H247751 0.955 3.645 9.967 -0.3586 -1.4667 2.0236 + 8398TIP3 OH247752 6.585 0.771 1.060 -0.7280 -0.0180 -0.6462 + 8398TIP3 H147753 6.555 0.691 1.103 -0.5247 -0.1189 -0.6882 + 8398TIP3 H247754 6.514 0.834 1.072 -0.9211 -0.2316 -0.6835 + 8399TIP3 OH247755 2.694 5.638 2.684 0.4566 -0.6164 -0.4860 + 8399TIP3 H147756 2.627 5.705 2.700 2.3533 1.1149 0.7722 + 8399TIP3 H247757 2.706 5.595 2.768 2.4647 0.6838 -0.0366 + 8400TIP3 OH247758 6.961 6.695 7.632 0.4725 -0.2515 0.5258 + 8400TIP3 H147759 7.038 6.725 7.583 -0.6368 0.0361 -1.1117 + 8400TIP3 H247760 6.905 6.773 7.639 0.3428 -0.4283 1.8083 + 8401TIP3 OH247761 3.802 1.442 3.126 0.2579 0.3899 0.3502 + 8401TIP3 H147762 3.778 1.483 3.209 0.1804 2.3086 -0.5566 + 8401TIP3 H247763 3.885 1.399 3.143 0.4505 1.1118 1.3155 + 8402TIP3 OH247764 6.857 3.668 1.351 0.1618 0.1425 -0.5057 + 8402TIP3 H147765 6.838 3.745 1.296 1.0113 1.6097 1.1538 + 8402TIP3 H247766 6.815 3.595 1.305 0.8104 1.2808 -3.0685 + 8403TIP3 OH247767 2.489 3.140 7.547 -0.2456 0.0224 -0.4752 + 8403TIP3 H147768 2.458 3.222 7.508 -1.1047 -0.2848 -0.4770 + 8403TIP3 H247769 2.417 3.113 7.605 -0.5964 -1.4143 -1.5018 + 8404TIP3 OH247770 5.979 7.288 8.247 -0.0970 -0.2670 0.1183 + 8404TIP3 H147771 5.999 7.349 8.317 -0.5053 -0.5073 0.4458 + 8404TIP3 H247772 6.061 7.279 8.198 0.2026 -0.1566 0.6044 + 8405TIP3 OH247773 5.500 5.170 2.564 0.0894 0.3011 -0.1498 + 8405TIP3 H147774 5.499 5.176 2.469 0.2186 -0.5374 -0.2155 + 8405TIP3 H247775 5.493 5.076 2.582 0.3046 0.4313 0.6575 + 8406TIP3 OH247776 5.113 5.215 0.419 0.1101 0.3562 -0.3853 + 8406TIP3 H147777 5.089 5.140 0.365 0.4277 -1.0362 1.3242 + 8406TIP3 H247778 5.203 5.236 0.393 -0.2627 0.7042 -1.4463 + 8407TIP3 OH247779 6.740 4.299 7.848 0.1199 0.4455 -0.0059 + 8407TIP3 H147780 6.666 4.240 7.863 -1.0515 1.1939 -2.2993 + 8407TIP3 H247781 6.767 4.281 7.758 -0.2846 3.3277 -0.8244 + 8408TIP3 OH247782 1.678 3.677 0.388 0.3822 -0.3923 0.2208 + 8408TIP3 H147783 1.637 3.741 0.331 1.1192 -1.0409 -1.0937 + 8408TIP3 H247784 1.615 3.604 0.391 1.0945 -1.1205 -1.2829 + 8409TIP3 OH247785 7.464 5.804 1.967 0.3414 0.0433 0.4827 + 8409TIP3 H147786 7.511 5.737 2.018 0.2242 -0.5213 -0.1398 + 8409TIP3 H247787 7.513 5.810 1.885 -0.0391 0.2517 0.2709 + 8410TIP3 OH247788 3.392 3.983 0.289 0.5646 0.4689 0.0724 + 8410TIP3 H147789 3.441 3.925 0.349 -0.3583 1.0713 1.4597 + 8410TIP3 H247790 3.432 3.967 0.203 1.8741 -0.5029 0.8130 + 8411TIP3 OH247791 4.907 2.175 1.545 -0.0641 -0.3400 0.2372 + 8411TIP3 H147792 4.871 2.088 1.564 -3.6436 0.9227 0.0430 + 8411TIP3 H247793 4.870 2.231 1.613 1.6679 1.1620 -0.0044 + 8412TIP3 OH247794 0.246 3.389 2.730 0.5113 -0.0466 0.1095 + 8412TIP3 H147795 0.288 3.336 2.663 0.7881 0.5920 -0.2199 + 8412TIP3 H247796 0.211 3.324 2.792 0.6397 -0.6228 -0.4068 + 8413TIP3 OH247797 6.614 2.500 8.540 -0.1836 -0.2498 0.7121 + 8413TIP3 H147798 6.549 2.555 8.584 -0.5976 -0.0054 -0.1798 + 8413TIP3 H247799 6.688 2.497 8.601 -0.9271 -0.3272 1.6304 + 8414TIP3 OH247800 3.777 5.771 1.675 0.3180 -0.4307 -0.5247 + 8414TIP3 H147801 3.739 5.750 1.761 -3.2603 -0.5574 -1.9612 + 8414TIP3 H247802 3.801 5.863 1.682 -2.4323 0.3494 -0.0720 + 8415TIP3 OH247803 6.491 5.730 2.294 0.1109 -0.0902 -0.0121 + 8415TIP3 H147804 6.417 5.790 2.302 -0.0459 -0.0771 -1.3647 + 8415TIP3 H247805 6.556 5.778 2.243 0.5023 -0.5947 -0.0037 + 8416TIP3 OH247806 6.740 3.561 7.162 0.4537 0.2243 0.1366 + 8416TIP3 H147807 6.717 3.487 7.107 1.5545 -0.9263 1.1695 + 8416TIP3 H247808 6.757 3.632 7.101 -0.5680 -0.3751 -0.8701 + 8417TIP3 OH247809 5.893 5.072 7.277 -0.2184 0.2127 0.3743 + 8417TIP3 H147810 5.961 5.111 7.222 0.1153 1.7463 1.8078 + 8417TIP3 H247811 5.813 5.082 7.226 0.3564 -0.1338 -0.6328 + 8418TIP3 OH247812 0.389 5.506 8.095 -0.0121 0.2151 0.0012 + 8418TIP3 H147813 0.454 5.478 8.159 0.7149 1.3532 -0.2194 + 8418TIP3 H247814 0.437 5.561 8.034 -0.3323 -2.0123 -2.4474 + 8419TIP3 OH247815 0.075 2.663 9.225 -0.1347 0.1222 -0.4415 + 8419TIP3 H147816 0.107 2.646 9.136 -1.2534 1.3026 -1.1198 + 8419TIP3 H247817 0.139 2.621 9.282 1.0341 -0.0356 -1.7874 + 8420TIP3 OH247818 0.845 6.425 8.460 0.1185 0.0683 0.1066 + 8420TIP3 H147819 0.862 6.396 8.370 0.3811 0.0659 0.1567 + 8420TIP3 H247820 0.765 6.477 8.453 -0.5888 -0.9919 0.0786 + 8421TIP3 OH247821 0.596 3.090 7.504 0.0470 0.7715 0.2830 + 8421TIP3 H147822 0.517 3.072 7.555 0.6093 -1.1796 0.5639 + 8421TIP3 H247823 0.647 3.009 7.510 1.6687 1.6755 -0.6188 + 8422TIP3 OH247824 3.174 0.019 8.027 0.2584 0.3016 0.2001 + 8422TIP3 H147825 3.080 0.032 8.034 0.2222 0.4954 -0.5894 + 8422TIP3 H247826 3.186 -0.036 7.950 0.6758 -1.2461 1.3096 + 8423TIP3 OH247827 1.480 7.531 1.316 0.6161 -0.0558 0.1037 + 8423TIP3 H147828 1.438 7.457 1.361 -0.3446 -0.1828 -0.9553 + 8423TIP3 H247829 1.525 7.492 1.242 1.3833 0.2611 0.3985 + 8424TIP3 OH247830 4.954 4.305 8.290 0.2409 0.5797 -0.0063 + 8424TIP3 H147831 4.882 4.367 8.278 -1.7775 -1.2479 1.7571 + 8424TIP3 H247832 4.926 4.227 8.244 0.7942 -0.3603 1.1878 + 8425TIP3 OH247833 5.899 6.036 1.809 0.3639 -0.2616 0.2921 + 8425TIP3 H147834 5.927 6.048 1.900 -1.2664 0.4252 0.7608 + 8425TIP3 H247835 5.979 6.036 1.758 1.2643 0.2045 1.6595 + 8426TIP3 OH247836 1.423 3.877 7.888 0.3136 -0.3589 -0.0641 + 8426TIP3 H147837 1.389 3.966 7.890 -2.0211 -1.1011 -1.9873 + 8426TIP3 H247838 1.479 3.875 7.810 -0.0611 -0.6784 -0.3331 + 8427TIP3 OH247839 0.621 7.075 9.715 0.2941 0.1072 0.7613 + 8427TIP3 H147840 0.538 7.058 9.761 1.0054 0.3662 2.1915 + 8427TIP3 H247841 0.648 7.161 9.747 0.2562 0.8254 -1.0428 + 8428TIP3 OH247842 6.990 0.025 2.247 -0.1415 0.1723 -0.4957 + 8428TIP3 H147843 6.974 0.089 2.317 0.1273 -1.6762 1.3447 + 8428TIP3 H247844 7.026 0.077 2.175 -1.9405 2.4106 0.0969 + 8429TIP3 OH247845 7.351 5.227 2.535 0.0521 -0.3188 0.2910 + 8429TIP3 H147846 7.378 5.212 2.444 -0.3576 -0.6622 0.2226 + 8429TIP3 H247847 7.323 5.319 2.536 0.4424 -0.1953 0.1707 + 8430TIP3 OH247848 5.176 5.439 1.685 -0.2536 0.8728 -0.4354 + 8430TIP3 H147849 5.185 5.526 1.725 3.1676 0.4197 0.0608 + 8430TIP3 H247850 5.183 5.455 1.591 1.5110 1.0988 -0.2987 + 8431TIP3 OH247851 3.428 1.170 2.803 -0.0527 0.0673 -0.0278 + 8431TIP3 H147852 3.393 1.184 2.715 0.6844 -0.0336 -0.3441 + 8431TIP3 H247853 3.522 1.165 2.791 0.0641 0.1452 0.7865 + 8432TIP3 OH247854 5.374 1.056 9.610 0.2201 0.0903 0.4220 + 8432TIP3 H147855 5.362 1.147 9.583 -0.1912 -0.4819 -1.4861 + 8432TIP3 H247856 5.468 1.049 9.629 0.1661 1.0199 1.0987 + 8433TIP3 OH247857 2.943 5.072 2.352 -0.2584 -0.6202 0.0770 + 8433TIP3 H147858 2.910 4.986 2.323 -0.1601 -1.0057 1.0803 + 8433TIP3 H247859 3.036 5.057 2.369 -0.1545 -0.2055 -0.1155 + 8434TIP3 OH247860 0.735 3.727 8.030 -0.0023 0.1326 -0.2254 + 8434TIP3 H147861 0.752 3.651 7.974 -2.4115 0.2861 -1.2936 + 8434TIP3 H247862 0.660 3.702 8.083 -0.5173 1.5694 -0.2322 + 8435TIP3 OH247863 7.494 2.160 0.619 -0.1151 0.1413 0.0612 + 8435TIP3 H147864 7.583 2.146 0.653 -0.4914 1.1513 1.6043 + 8435TIP3 H247865 7.453 2.074 0.621 0.5943 -0.2000 0.0546 + 8436TIP3 OH247866 4.360 5.677 0.834 -0.2834 0.4505 0.0150 + 8436TIP3 H147867 4.426 5.661 0.901 0.6850 -0.4158 -1.0900 + 8436TIP3 H247868 4.314 5.593 0.825 -1.0821 0.8459 0.2798 + 8437TIP3 OH247869 2.998 5.869 9.012 0.2446 0.1385 0.0250 + 8437TIP3 H147870 3.090 5.854 8.991 0.1889 0.2224 -0.2920 + 8437TIP3 H247871 2.950 5.816 8.948 0.0563 1.1368 -0.6825 + 8438TIP3 OH247872 6.414 0.635 2.060 -0.6963 0.0479 0.2015 + 8438TIP3 H147873 6.377 0.612 1.975 1.2254 -0.3376 -0.5907 + 8438TIP3 H247874 6.349 0.692 2.100 -0.9832 1.5322 -2.1888 + 8439TIP3 OH247875 3.558 2.330 8.456 0.3646 0.0417 0.5471 + 8439TIP3 H147876 3.578 2.414 8.415 -1.9428 0.4824 0.2103 + 8439TIP3 H247877 3.556 2.268 8.383 0.9737 -0.1090 0.6522 + 8440TIP3 OH247878 3.650 5.075 9.873 0.1615 -0.0225 -0.0763 + 8440TIP3 H147879 3.572 5.031 9.842 0.8242 0.0207 -1.8853 + 8440TIP3 H247880 3.617 5.150 9.923 -0.9351 -0.9305 0.6165 + 8441TIP3 OH247881 5.558 2.899 8.217 0.5051 0.0898 -0.1828 + 8441TIP3 H147882 5.622 2.860 8.157 0.7405 -0.5822 0.4865 + 8441TIP3 H247883 5.593 2.985 8.238 1.6772 -0.6206 0.8890 + 8442TIP3 OH247884 6.075 3.881 0.075 -0.1826 0.5003 -0.0253 + 8442TIP3 H147885 6.168 3.865 0.089 0.0408 1.0769 -0.7886 + 8442TIP3 H247886 6.039 3.894 0.163 0.0435 -1.7368 0.4517 + 8443TIP3 OH247887 0.772 1.891 7.331 -0.6971 -0.0872 0.5658 + 8443TIP3 H147888 0.755 1.943 7.410 -0.7287 1.2061 -0.2565 + 8443TIP3 H247889 0.846 1.934 7.290 -0.8903 -0.5459 -0.2778 + 8444TIP3 OH247890 7.304 5.866 0.775 -0.5878 -0.6108 0.0101 + 8444TIP3 H147891 7.336 5.782 0.742 4.2435 1.2321 -0.8722 + 8444TIP3 H247892 7.320 5.863 0.869 1.6664 -0.0328 -0.3083 + 8445TIP3 OH247893 5.902 2.116 7.690 0.2986 0.0304 -0.2040 + 8445TIP3 H147894 5.920 2.062 7.613 -0.4789 -1.1764 0.4226 + 8445TIP3 H247895 5.823 2.077 7.728 -0.1049 1.4379 0.4563 + 8446TIP3 OH247896 1.484 3.078 0.855 -0.3869 0.3889 -0.4290 + 8446TIP3 H147897 1.390 3.087 0.866 -0.3435 1.4191 -0.7081 + 8446TIP3 H247898 1.520 3.084 0.944 -0.5884 -0.1320 -0.3114 + 8447TIP3 OH247899 6.843 3.903 8.796 -0.7774 0.1542 0.5660 + 8447TIP3 H147900 6.824 3.841 8.867 0.8540 -0.3939 0.5727 + 8447TIP3 H247901 6.824 3.854 8.716 -2.4486 0.7138 0.5821 + 8448TIP3 OH247902 6.902 2.589 7.676 -0.3587 -0.3855 0.3453 + 8448TIP3 H147903 6.976 2.542 7.638 -1.6576 -1.6213 -0.7431 + 8448TIP3 H247904 6.857 2.525 7.731 -0.5279 0.4113 1.1757 + 8449TIP3 OH247905 7.076 1.822 0.680 -0.3950 0.2420 0.6720 + 8449TIP3 H147906 7.017 1.757 0.643 2.1151 -1.3531 -0.7770 + 8449TIP3 H247907 7.043 1.906 0.647 -0.7080 -0.7608 -1.7542 + 8450TIP3 OH247908 1.530 3.444 7.784 -0.3949 0.5765 0.0302 + 8450TIP3 H147909 1.621 3.416 7.773 -0.5517 0.5391 -1.2134 + 8450TIP3 H247910 1.520 3.454 7.879 0.6635 -0.2143 0.2403 + 8451TIP3 OH247911 2.356 3.734 6.918 -0.2610 0.0480 0.1563 + 8451TIP3 H147912 2.374 3.684 6.838 -0.2192 0.1941 0.0745 + 8451TIP3 H247913 2.271 3.700 6.948 -0.3019 0.0293 0.0210 + 8452TIP3 OH247914 1.050 3.548 1.333 -0.0929 -0.3550 -0.3804 + 8452TIP3 H147915 1.084 3.461 1.356 -0.6006 -0.3436 0.4636 + 8452TIP3 H247916 0.959 3.532 1.307 -1.1439 0.2047 2.5402 + 8453TIP3 OH247917 2.595 0.061 0.239 -0.1376 -0.3145 -0.2291 + 8453TIP3 H147918 2.598 0.156 0.230 -0.4361 -0.4286 -1.9002 + 8453TIP3 H247919 2.507 0.038 0.209 0.4451 -1.2380 -1.2637 + 8454TIP3 OH247920 1.084 3.086 0.268 -0.6377 -0.0157 0.4123 + 8454TIP3 H147921 1.138 3.052 0.340 2.0292 0.8326 -1.0592 + 8454TIP3 H247922 1.105 3.030 0.194 -0.8175 1.1179 -0.5145 + 8455TIP3 OH247923 5.178 1.139 2.844 -0.3625 0.4208 0.5718 + 8455TIP3 H147924 5.117 1.066 2.838 -1.0093 1.0733 -2.2405 + 8455TIP3 H247925 5.123 1.216 2.854 0.2902 0.6875 2.7663 + 8456TIP3 OH247926 6.338 2.341 0.282 0.0370 -0.0876 0.9533 + 8456TIP3 H147927 6.261 2.367 0.231 1.5472 0.4189 -1.2177 + 8456TIP3 H247928 6.391 2.290 0.221 1.5064 -0.2776 2.3252 + 8457TIP3 OH247929 5.079 5.611 0.351 0.1543 -0.5335 -0.0960 + 8457TIP3 H147930 5.029 5.672 0.297 0.1307 -0.5009 -0.0389 + 8457TIP3 H247931 5.012 5.554 0.389 0.2435 -1.0778 -0.7458 + 8458TIP3 OH247932 6.726 6.802 8.737 -0.3038 -0.1896 -0.5077 + 8458TIP3 H147933 6.649 6.852 8.765 0.7040 1.6326 -0.8115 + 8458TIP3 H247934 6.742 6.832 8.648 0.1280 -1.3592 -0.8299 + 8459TIP3 OH247935 5.028 5.178 1.684 -0.3652 -0.0505 0.3423 + 8459TIP3 H147936 4.997 5.199 1.595 -0.2912 0.0035 0.3289 + 8459TIP3 H247937 5.015 5.260 1.732 1.1342 0.4342 -0.0361 + 8460TIP3 OH247938 0.474 7.405 9.321 0.1554 -0.7235 -0.3683 + 8460TIP3 H147939 0.405 7.397 9.388 -1.0787 1.1345 -1.3315 + 8460TIP3 H247940 0.432 7.377 9.240 0.8997 -0.7044 -0.7670 + 8461TIP3 OH247941 5.900 0.683 1.883 0.3568 0.8469 0.2249 + 8461TIP3 H147942 5.973 0.686 1.944 -0.7115 1.8970 1.5331 + 8461TIP3 H247943 5.853 0.602 1.905 0.6403 0.6173 -0.0170 + 8462TIP3 OH247944 6.348 3.867 0.096 -0.2776 -0.3979 0.7466 + 8462TIP3 H147945 6.406 3.793 0.113 -0.5895 -0.4031 1.8426 + 8462TIP3 H247946 6.390 3.941 0.140 1.2562 0.6593 -2.2529 + 8463TIP3 OH247947 2.790 4.461 9.196 -0.5135 -0.5599 0.0081 + 8463TIP3 H147948 2.771 4.532 9.134 -0.0835 -0.5772 -0.1523 + 8463TIP3 H247949 2.847 4.502 9.261 1.6712 -1.2652 -1.3206 + 8464TIP3 OH247950 4.755 3.961 7.771 -0.1964 0.1983 -1.0191 + 8464TIP3 H147951 4.819 3.955 7.699 0.2928 0.3030 -0.5989 + 8464TIP3 H247952 4.731 3.870 7.789 0.5934 0.0812 -0.5146 + 8465TIP3 OH247953 3.902 6.000 2.472 -0.2156 0.1391 0.8696 + 8465TIP3 H147954 3.996 5.981 2.464 -0.0871 1.3704 -1.4698 + 8465TIP3 H247955 3.860 5.932 2.419 -0.6750 -0.3877 1.8852 + 8466TIP3 OH247956 4.530 0.318 3.149 0.3158 0.4898 0.8832 + 8466TIP3 H147957 4.501 0.409 3.146 -0.2592 0.4526 3.1423 + 8466TIP3 H247958 4.602 0.318 3.212 -0.3534 -0.7594 1.6784 + 8467TIP3 OH247959 2.952 1.904 1.161 -0.1393 -0.8087 0.1244 + 8467TIP3 H147960 2.954 1.985 1.110 -2.1322 -0.3339 0.7448 + 8467TIP3 H247961 3.039 1.865 1.146 0.9294 1.4768 -0.0907 + 8468TIP3 OH247962 3.417 5.692 9.526 0.0841 -0.2951 -0.6561 + 8468TIP3 H147963 3.345 5.735 9.573 -0.8850 -0.6759 -1.7520 + 8468TIP3 H247964 3.399 5.709 9.434 2.0803 0.6526 -0.9304 + 8469TIP3 OH247965 4.330 7.204 0.518 -0.1366 0.1461 -0.1215 + 8469TIP3 H147966 4.269 7.131 0.508 0.1708 -0.4405 1.8086 + 8469TIP3 H247967 4.336 7.244 0.431 -2.1970 -0.6215 -0.6557 + 8470TIP3 OH247968 1.328 1.943 7.583 0.0517 0.0078 -0.4220 + 8470TIP3 H147969 1.350 1.913 7.495 1.3054 3.6227 -1.5363 + 8470TIP3 H247970 1.239 1.979 7.574 -0.2544 -0.6012 0.1043 + 8471TIP3 OH247971 3.704 1.304 1.093 0.3603 -0.0495 0.2057 + 8471TIP3 H147972 3.762 1.239 1.054 -0.3157 -1.3564 1.3251 + 8471TIP3 H247973 3.669 1.352 1.018 2.3425 0.3475 -0.5345 + 8472TIP3 OH247974 7.458 0.777 9.457 0.3267 -0.3610 0.6531 + 8472TIP3 H147975 7.508 0.703 9.423 -0.5307 -0.1396 -1.2290 + 8472TIP3 H247976 7.524 0.842 9.481 1.0040 -0.7132 -0.2025 + 8473TIP3 OH247977 4.781 2.742 2.150 0.5897 -0.0752 0.3748 + 8473TIP3 H147978 4.716 2.794 2.198 -0.7052 -0.2102 -1.1489 + 8473TIP3 H247979 4.818 2.803 2.087 -0.4195 -0.7578 -0.9355 + 8474TIP3 OH247980 3.455 1.726 9.195 -0.0064 0.2167 0.4357 + 8474TIP3 H147981 3.518 1.753 9.262 1.5046 1.1061 -1.2742 + 8474TIP3 H247982 3.482 1.772 9.116 -1.3398 -1.2945 -0.9785 + 8475TIP3 OH247983 6.711 6.460 7.620 0.3179 0.2303 -0.4855 + 8475TIP3 H147984 6.707 6.421 7.533 1.0622 0.2513 -0.5393 + 8475TIP3 H247985 6.787 6.518 7.617 0.6477 -0.1418 0.3270 + 8476TIP3 OH247986 3.135 2.842 8.142 -0.0626 0.0031 0.0149 + 8476TIP3 H147987 3.231 2.846 8.141 0.1796 -3.0961 -1.1420 + 8476TIP3 H247988 3.110 2.849 8.050 -0.9567 0.6654 0.2977 + 8477TIP3 OH247989 2.642 5.839 1.156 0.3293 0.2035 -0.1800 + 8477TIP3 H147990 2.635 5.804 1.245 1.3040 -0.7306 -0.4583 + 8477TIP3 H247991 2.734 5.865 1.148 0.3390 -0.0908 -1.0582 + 8478TIP3 OH247992 5.433 4.590 0.832 -0.1926 0.3969 -0.2791 + 8478TIP3 H147993 5.476 4.644 0.766 -0.3127 -1.4910 -1.9844 + 8478TIP3 H247994 5.437 4.501 0.797 -4.8863 -0.0702 -0.3217 + 8479TIP3 OH247995 3.835 6.576 9.789 0.0109 0.3682 -0.4529 + 8479TIP3 H147996 3.875 6.615 9.867 -1.5080 3.4003 -1.0417 + 8479TIP3 H247997 3.905 6.525 9.749 1.5295 0.7358 1.5604 + 8480TIP3 OH247998 2.883 2.458 9.019 -0.6980 -0.0840 -0.0393 + 8480TIP3 H147999 2.814 2.523 9.004 -1.0042 -0.7733 -1.8168 + 8480TIP3 H248000 2.838 2.374 9.016 0.1127 -0.5161 -0.5819 + 8481TIP3 OH248001 2.238 2.766 8.714 -0.4677 -0.3646 0.4156 + 8481TIP3 H148002 2.182 2.840 8.692 -2.0105 -1.5581 0.0908 + 8481TIP3 H248003 2.213 2.742 8.803 -1.2045 -1.4614 -0.0485 + 8482TIP3 OH248004 5.569 1.224 1.762 -0.1051 -0.4374 0.4745 + 8482TIP3 H148005 5.575 1.195 1.671 -0.9620 -0.2463 0.3456 + 8482TIP3 H248006 5.530 1.311 1.757 0.6888 -0.0475 0.9759 + 8483TIP3 OH248007 6.941 0.539 0.549 0.9285 -0.1079 0.3066 + 8483TIP3 H148008 6.884 0.542 0.626 0.5118 0.4408 -0.0197 + 8483TIP3 H248009 7.004 0.610 0.563 2.1017 -1.2522 1.0879 + 8484TIP3 OH248010 5.729 4.493 9.180 -0.1517 0.0117 0.2669 + 8484TIP3 H148011 5.779 4.436 9.239 -0.3940 0.5364 0.9956 + 8484TIP3 H248012 5.637 4.475 9.201 -0.2550 -0.3491 -0.4896 + 8485TIP3 OH248013 2.617 2.599 0.895 0.0087 -0.1206 0.0698 + 8485TIP3 H148014 2.544 2.572 0.951 1.1587 -0.4625 1.4852 + 8485TIP3 H248015 2.645 2.519 0.851 -0.0133 -0.1417 0.0945 + 8486TIP3 OH248016 4.680 2.718 0.757 0.3683 0.1347 0.2085 + 8486TIP3 H148017 4.610 2.691 0.815 1.3032 -2.1612 0.3616 + 8486TIP3 H248018 4.636 2.766 0.687 -0.9037 2.0163 2.1303 + 8487TIP3 OH248019 2.417 1.960 0.297 0.1686 -0.2572 0.7955 + 8487TIP3 H148020 2.323 1.947 0.287 0.3091 -1.2702 0.7240 + 8487TIP3 H248021 2.426 2.006 0.381 -0.3244 -1.2046 1.3884 + 8488TIP3 OH248022 7.491 0.705 8.699 0.1201 0.0329 0.5186 + 8488TIP3 H148023 7.483 0.783 8.643 0.1762 0.8972 1.6880 + 8488TIP3 H248024 7.520 0.636 8.639 0.8290 1.0958 -0.4055 + 8489TIP3 OH248025 7.315 3.054 9.085 0.4646 -0.5736 0.0318 + 8489TIP3 H148026 7.347 2.964 9.078 2.1527 -0.1226 1.3247 + 8489TIP3 H248027 7.253 3.053 9.157 -0.4863 -0.9322 -0.7761 + 8490TIP3 OH248028 1.030 5.285 0.204 -0.1004 -0.3334 -0.5707 + 8490TIP3 H148029 1.038 5.359 0.264 2.0259 0.4690 -1.7688 + 8490TIP3 H248030 0.953 5.237 0.236 -1.0615 1.9239 0.7037 + 8491TIP3 OH248031 5.669 6.134 8.801 0.6810 0.8757 0.5263 + 8491TIP3 H148032 5.621 6.061 8.840 0.1620 1.3303 0.7645 + 8491TIP3 H248033 5.739 6.093 8.750 1.8597 0.2839 2.5366 + 8492TIP3 OH248034 4.998 3.895 3.204 0.3995 -0.2087 -0.6721 + 8492TIP3 H148035 4.917 3.847 3.223 0.0613 0.5590 -0.1083 + 8492TIP3 H248036 4.970 3.968 3.148 0.9339 -0.7434 -1.6717 + 8493TIP3 OH248037 5.894 4.426 8.219 -0.5806 -0.2484 0.0442 + 8493TIP3 H148038 5.853 4.512 8.225 0.4471 0.2868 -0.3418 + 8493TIP3 H248039 5.822 4.364 8.231 -1.2168 0.6553 1.1092 + 8494TIP3 OH248040 3.942 6.794 2.236 0.1806 -0.1265 -0.0131 + 8494TIP3 H148041 3.884 6.821 2.306 0.1022 -3.1237 1.2207 + 8494TIP3 H248042 4.029 6.793 2.275 0.6069 1.0788 -0.8747 + 8495TIP3 OH248043 4.120 3.020 1.593 0.2405 -0.1589 0.5961 + 8495TIP3 H148044 4.047 3.042 1.534 0.1014 -0.6374 0.5819 + 8495TIP3 H248045 4.080 2.964 1.660 -0.0892 2.1535 2.4340 + 8496TIP3 OH248046 0.808 1.656 8.384 0.0522 0.4856 -0.2847 + 8496TIP3 H148047 0.721 1.626 8.360 -0.6035 1.4444 0.7600 + 8496TIP3 H248048 0.868 1.595 8.342 -1.1532 -0.8064 -0.1836 + 8497TIP3 OH248049 3.748 7.444 9.651 -0.8784 -0.3480 0.0052 + 8497TIP3 H148050 3.781 7.379 9.589 -0.6335 -0.3548 0.1403 + 8497TIP3 H248051 3.714 7.393 9.724 2.4449 -0.3423 1.7483 + 8498TIP3 OH248052 4.057 1.671 2.639 0.2974 -0.6935 0.1491 + 8498TIP3 H148053 4.009 1.731 2.696 -0.4692 0.2489 -1.4388 + 8498TIP3 H248054 4.073 1.594 2.694 -1.9839 -0.5657 1.1099 + 8499TIP3 OH248055 2.799 4.881 1.792 0.2480 -0.5195 0.5508 + 8499TIP3 H148056 2.723 4.931 1.820 -0.4404 -0.9698 -0.4581 + 8499TIP3 H248057 2.874 4.930 1.827 -0.3847 1.2794 -0.4597 + 8500TIP3 OH248058 5.519 6.342 8.176 0.2209 0.2124 -0.5731 + 8500TIP3 H148059 5.456 6.408 8.203 -0.8293 -1.0720 0.2352 + 8500TIP3 H248060 5.489 6.315 8.089 0.9388 1.1174 -1.1183 + 8501TIP3 OH248061 5.750 5.969 7.639 0.0630 -0.0819 0.1029 + 8501TIP3 H148062 5.688 5.898 7.627 -1.2831 1.0215 0.2702 + 8501TIP3 H248063 5.819 5.952 7.575 -1.4794 -0.2165 -1.6113 + 8502TIP3 OH248064 5.495 2.827 1.868 -0.0884 0.1024 0.0509 + 8502TIP3 H148065 5.490 2.859 1.958 -0.0141 -0.7705 0.3672 + 8502TIP3 H248066 5.588 2.832 1.846 -0.1282 0.4788 -0.0446 + 8503TIP3 OH248067 1.446 7.074 1.903 0.1501 0.0133 -0.1906 + 8503TIP3 H148068 1.434 6.980 1.892 -0.9530 0.0221 0.7426 + 8503TIP3 H248069 1.464 7.085 1.997 -0.9812 0.8233 -0.0499 + 8504TIP3 OH248070 1.878 7.166 7.600 0.0338 -0.4202 0.0431 + 8504TIP3 H148071 1.922 7.082 7.591 1.7819 0.3787 0.7514 + 8504TIP3 H248072 1.851 7.188 7.510 -2.1951 -2.5696 0.0927 + 8505TIP3 OH248073 0.602 3.047 8.519 0.1097 0.2510 -0.2096 + 8505TIP3 H148074 0.530 3.002 8.475 0.9728 -1.2472 -0.1603 + 8505TIP3 H248075 0.592 3.138 8.494 0.6808 -0.5179 -3.8234 + 8506TIP3 OH248076 3.272 4.974 1.154 -0.1036 0.2094 0.7418 + 8506TIP3 H148077 3.229 4.909 1.209 0.1345 0.2483 0.9731 + 8506TIP3 H248078 3.227 4.966 1.069 -0.1900 -0.1385 0.8159 + 8507TIP3 OH248079 3.702 2.496 2.063 1.0772 -0.1139 0.7462 + 8507TIP3 H148080 3.635 2.428 2.065 1.0645 -0.2376 -1.4833 + 8507TIP3 H248081 3.654 2.578 2.072 0.6783 -0.2399 -0.1488 + 8508TIP3 OH248082 4.897 5.549 0.166 0.1320 0.3154 -0.1192 + 8508TIP3 H148083 4.840 5.473 0.175 0.8299 -0.4848 -1.9799 + 8508TIP3 H248084 4.838 5.620 0.139 -0.5248 0.4984 1.6710 + 8509TIP3 OH248085 4.178 3.694 0.339 -0.0460 1.0065 -0.1547 + 8509TIP3 H148086 4.217 3.634 0.403 0.1380 2.3742 1.0726 + 8509TIP3 H248087 4.089 3.709 0.370 -0.1644 1.1850 -0.5695 + 8510TIP3 OH248088 4.348 2.462 9.035 0.3847 0.3822 -0.0866 + 8510TIP3 H148089 4.395 2.544 9.019 -0.8410 1.0431 -0.4938 + 8510TIP3 H248090 4.302 2.477 9.118 0.5344 -0.0765 0.0788 + 8511TIP3 OH248091 3.185 6.102 0.504 -0.2716 -0.2263 0.3151 + 8511TIP3 H148092 3.125 6.056 0.445 -1.7202 1.3196 0.5211 + 8511TIP3 H248093 3.229 6.166 0.447 -1.9426 1.5266 0.9070 + 8512TIP3 OH248094 0.184 0.916 1.368 -0.9911 0.0578 -0.5368 + 8512TIP3 H148095 0.171 0.849 1.436 -2.4957 0.8994 0.0549 + 8512TIP3 H248096 0.100 0.961 1.363 -0.1021 1.7315 -1.1032 + 8513TIP3 OH248097 2.190 7.480 8.769 0.5280 0.2313 -0.0752 + 8513TIP3 H148098 2.142 7.429 8.834 1.1086 -1.1595 -0.6952 + 8513TIP3 H248099 2.128 7.546 8.739 -0.7409 -1.0282 -0.2988 + 8514TIP3 OH248100 2.991 5.513 0.035 -0.2346 -0.7864 -0.8740 + 8514TIP3 H148101 2.905 5.537 0.001 -1.3326 -1.1515 1.4535 + 8514TIP3 H248102 3.016 5.587 0.091 1.1582 -0.5396 -1.7565 + 8515TIP3 OH248103 5.876 4.763 9.268 -0.1955 0.1118 0.1855 + 8515TIP3 H148104 5.920 4.796 9.346 -0.1703 -2.0767 1.1796 + 8515TIP3 H248105 5.909 4.817 9.196 0.5460 1.5259 1.5414 + 8516TIP3 OH248106 2.169 5.307 1.254 -0.2325 -0.4143 0.2073 + 8516TIP3 H148107 2.166 5.392 1.210 1.2682 -0.3312 0.2196 + 8516TIP3 H248108 2.177 5.244 1.183 2.0075 -0.2912 0.2574 + 8517TIP3 OH248109 4.270 2.082 0.887 0.5076 0.5220 0.3904 + 8517TIP3 H148110 4.350 2.126 0.858 -0.5620 2.4456 0.2488 + 8517TIP3 H248111 4.212 2.087 0.812 0.8239 -2.5458 -0.1853 + 8518TIP3 OH248112 3.109 7.120 0.107 0.4513 -0.2069 0.2884 + 8518TIP3 H148113 3.171 7.100 0.177 0.2059 -1.4786 0.1595 + 8518TIP3 H248114 3.054 7.043 0.101 -0.8663 0.7211 0.0822 + 8519TIP3 OH248115 4.753 7.526 1.176 -0.0813 -0.5022 0.2458 + 8519TIP3 H148116 4.803 7.462 1.227 3.3445 1.7891 0.1046 + 8519TIP3 H248117 4.716 7.476 1.104 0.9206 -2.6214 1.1237 + 8520TIP3 OH248118 6.103 1.853 9.183 -0.0878 -0.3242 0.2469 + 8520TIP3 H148119 6.166 1.796 9.228 -0.6082 0.2072 1.7307 + 8520TIP3 H248120 6.022 1.843 9.234 0.1136 2.6146 1.3241 + 8521TIP3 OH248121 6.084 2.619 9.101 0.2783 -0.1491 0.2970 + 8521TIP3 H148122 6.141 2.694 9.081 1.1049 -0.4992 1.2900 + 8521TIP3 H248123 6.140 2.558 9.148 -0.5341 -1.1692 -0.0273 + 8522TIP3 OH248124 1.268 5.477 0.283 0.8596 -0.0675 0.3500 + 8522TIP3 H148125 1.281 5.571 0.291 -0.9153 0.3621 -1.0586 + 8522TIP3 H248126 1.182 5.462 0.323 0.6068 -0.8995 -0.4904 + 8523TIP3 OH248127 6.566 5.898 1.156 -0.0246 -0.0628 -0.7838 + 8523TIP3 H148128 6.589 5.972 1.211 -0.0809 -0.2291 -0.5310 + 8523TIP3 H248129 6.602 5.918 1.070 0.2564 0.0979 -0.6275 + 8524TIP3 OH248130 4.513 2.639 8.907 0.3537 -0.0964 -0.7998 + 8524TIP3 H148131 4.500 2.734 8.900 -3.3711 -0.1921 1.7359 + 8524TIP3 H248132 4.591 2.629 8.960 -0.7256 1.7435 1.2892 + 8525TIP3 OH248133 5.493 5.789 2.718 -0.2763 0.1838 0.4563 + 8525TIP3 H148134 5.465 5.775 2.808 0.3921 1.3023 0.8589 + 8525TIP3 H248135 5.411 5.798 2.669 -0.6477 -0.7708 0.8754 + 8526TIP3 OH248136 1.938 5.159 8.072 0.7531 -0.2823 0.5540 + 8526TIP3 H148137 1.932 5.068 8.102 0.4709 -0.9444 -1.3805 + 8526TIP3 H248138 2.016 5.161 8.017 -0.4300 0.0752 -1.1712 + 8527TIP3 OH248139 1.098 0.353 9.528 -0.0759 0.7486 0.3657 + 8527TIP3 H148140 1.106 0.415 9.455 1.1441 -2.5783 -2.6598 + 8527TIP3 H248141 1.022 0.299 9.505 0.0683 -0.1280 1.8213 + 8528TIP3 OH248142 1.961 0.840 2.694 0.2288 -0.2448 0.0030 + 8528TIP3 H148143 1.969 0.887 2.612 -0.7866 -0.4180 -0.2164 + 8528TIP3 H248144 2.038 0.865 2.745 0.5667 0.3087 -0.7725 + 8529TIP3 OH248145 1.915 7.443 1.216 -0.1369 -0.4497 -0.2007 + 8529TIP3 H148146 2.005 7.438 1.183 -0.1172 -1.0767 -0.0666 + 8529TIP3 H248147 1.891 7.535 1.208 1.9952 0.6720 3.7169 + 8530TIP3 OH248148 6.930 6.021 9.214 0.2405 -0.4908 -0.0924 + 8530TIP3 H148149 6.873 6.070 9.274 0.9832 0.8244 -0.4187 + 8530TIP3 H248150 7.002 6.081 9.195 0.5837 -1.2793 -1.4427 + 8531TIP3 OH248151 3.237 7.419 0.466 0.7284 -0.3724 -0.3829 + 8531TIP3 H148152 3.145 7.433 0.485 1.2646 -0.0331 2.4203 + 8531TIP3 H248153 3.240 7.332 0.426 -0.6496 -1.3989 1.5551 + 8532TIP3 OH248154 2.154 1.741 8.065 -0.4093 -0.0698 -0.5125 + 8532TIP3 H148155 2.200 1.803 8.008 0.3412 -0.9590 -0.9104 + 8532TIP3 H248156 2.078 1.789 8.097 0.7197 1.4172 0.0647 + 8533TIP3 OH248157 4.376 3.220 7.797 -0.6214 -0.5833 -0.4832 + 8533TIP3 H148158 4.329 3.148 7.754 -0.6745 -0.0807 -1.2853 + 8533TIP3 H248159 4.341 3.221 7.887 0.5811 -2.6172 0.0618 + 8534TIP3 OH248160 0.343 2.535 1.987 0.1222 -0.2150 -0.3620 + 8534TIP3 H148161 0.256 2.570 1.968 0.7778 0.8573 -1.4994 + 8534TIP3 H248162 0.380 2.594 2.053 -0.5212 -1.5063 1.2427 + 8535TIP3 OH248163 7.360 6.614 8.743 0.0413 -0.3549 0.5079 + 8535TIP3 H148164 7.328 6.698 8.712 0.3911 -1.0577 -1.9398 + 8535TIP3 H248165 7.450 6.632 8.771 -0.2607 0.2940 1.0926 + 8536TIP3 OH248166 6.200 5.583 2.642 0.2320 -0.3222 -0.3667 + 8536TIP3 H148167 6.156 5.577 2.557 0.1407 3.6296 -0.7782 + 8536TIP3 H248168 6.293 5.582 2.621 0.2117 0.4541 -0.5032 + 8537TIP3 OH248169 6.470 2.522 9.808 -0.3067 -0.2987 -0.2098 + 8537TIP3 H148170 6.381 2.535 9.843 -0.2581 0.0527 -0.2189 + 8537TIP3 H248171 6.495 2.608 9.774 0.0035 -0.4216 -0.2888 + 8538TIP3 OH248172 5.771 2.559 1.807 0.3195 0.3593 -0.4542 + 8538TIP3 H148173 5.785 2.498 1.734 0.0226 0.0436 -0.2463 + 8538TIP3 H248174 5.852 2.610 1.811 1.7483 -1.8912 1.1591 + 8539TIP3 OH248175 0.729 4.933 8.563 -0.1298 0.1395 -0.3099 + 8539TIP3 H148176 0.652 4.988 8.579 0.4168 1.5075 -2.0394 + 8539TIP3 H248177 0.712 4.893 8.477 1.6409 1.5413 -1.3727 + 8540TIP3 OH248178 4.334 1.627 0.061 -0.3409 0.0989 0.3483 + 8540TIP3 H148179 4.416 1.640 0.110 -0.2213 -0.1349 0.2149 + 8540TIP3 H248180 4.297 1.546 0.098 -0.9095 0.6143 0.9441 + 8541TIP3 OH248181 2.877 3.777 7.871 0.0342 0.1603 -0.0833 + 8541TIP3 H148182 2.904 3.865 7.897 -1.5434 1.0913 -1.4063 + 8541TIP3 H248183 2.798 3.759 7.921 0.7542 -0.8397 0.7311 + 8542TIP3 OH248184 3.176 2.852 9.050 -0.8496 -0.3100 -0.5480 + 8542TIP3 H148185 3.137 2.936 9.077 0.4837 -0.5593 2.5837 + 8542TIP3 H248186 3.251 2.877 8.996 -0.4637 0.5682 0.3581 + 8543TIP3 OH248187 0.185 5.173 8.071 0.0779 -0.0436 -0.2802 + 8543TIP3 H148188 0.104 5.224 8.069 -0.6121 -1.0910 0.1564 + 8543TIP3 H248189 0.158 5.086 8.098 1.4596 -0.2498 0.5183 + 8544TIP3 OH248190 3.627 4.303 1.754 -0.2191 0.7214 0.0099 + 8544TIP3 H148191 3.699 4.326 1.812 0.9640 -1.5808 -0.4365 + 8544TIP3 H248192 3.667 4.290 1.668 -0.8776 -1.7788 -0.0024 + 8545TIP3 OH248193 7.029 6.191 7.478 0.1052 -0.1232 0.4785 + 8545TIP3 H148194 6.954 6.137 7.505 0.7518 -0.3457 1.9261 + 8545TIP3 H248195 6.989 6.273 7.448 -0.7672 -0.5867 0.3276 + 8546TIP3 OH248196 0.439 4.810 7.228 0.3132 -0.1294 0.2140 + 8546TIP3 H148197 0.409 4.735 7.279 -1.4417 1.3084 1.4623 + 8546TIP3 H248198 0.484 4.865 7.293 2.3185 -0.4230 -0.8475 + 8547TIP3 OH248199 3.667 5.555 0.827 0.0276 0.2392 0.4750 + 8547TIP3 H148200 3.625 5.480 0.870 -1.5475 -0.7929 -2.4991 + 8547TIP3 H248201 3.731 5.515 0.768 0.0525 1.3148 -0.2588 + 8548TIP3 OH248202 1.256 0.293 8.469 0.1305 -0.0714 0.0373 + 8548TIP3 H148203 1.186 0.333 8.417 1.7072 1.2793 -1.1750 + 8548TIP3 H248204 1.234 0.200 8.472 -2.3256 0.4730 0.7493 + 8549TIP3 OH248205 2.544 0.645 10.006 0.0405 0.0919 0.3813 + 8549TIP3 H148206 2.462 0.596 10.014 1.8438 -3.0023 1.9174 + 8549TIP3 H248207 2.550 0.697 10.087 -0.5951 0.7114 0.0371 + 8550TIP3 OH248208 4.279 6.228 2.475 -0.3000 0.2185 0.1582 + 8550TIP3 H148209 4.274 6.270 2.389 -1.1915 -2.0308 -0.9690 + 8550TIP3 H248210 4.218 6.276 2.529 -0.7138 0.8616 -0.8520 + 8551TIP3 OH248211 3.197 1.800 8.306 -0.0554 0.1692 -0.4744 + 8551TIP3 H148212 3.215 1.802 8.400 0.4610 -1.1967 -0.5280 + 8551TIP3 H248213 3.276 1.835 8.265 -0.9977 2.6087 -0.3609 + 8552TIP3 OH248214 2.335 0.620 1.040 0.2823 -0.4699 0.2952 + 8552TIP3 H148215 2.298 0.577 1.117 -0.9878 -1.7747 -0.9881 + 8552TIP3 H248216 2.429 0.629 1.060 -0.0605 -0.4876 2.0870 + 8553TIP3 OH248217 3.413 1.701 9.622 -0.3953 0.5544 0.4585 + 8553TIP3 H148218 3.380 1.620 9.584 -1.3303 0.7033 0.9341 + 8553TIP3 H248219 3.482 1.729 9.562 -0.8867 0.0408 -0.3615 + 8554TIP3 OH248220 7.377 3.807 8.862 0.7003 -0.1369 -0.0461 + 8554TIP3 H148221 7.375 3.802 8.766 1.9721 -1.2865 -0.0421 + 8554TIP3 H248222 7.467 3.831 8.883 -0.1180 2.5611 0.8295 + 8555TIP3 OH248223 3.125 2.729 1.571 -0.6452 0.5978 0.1199 + 8555TIP3 H148224 3.127 2.665 1.501 -1.3068 -0.9291 1.4172 + 8555TIP3 H248225 3.197 2.704 1.629 0.2748 2.1990 -0.2656 + 8556TIP3 OH248226 3.571 6.435 7.337 0.6257 -0.3696 -0.6545 + 8556TIP3 H148227 3.657 6.461 7.369 1.1206 -0.7006 -1.6840 + 8556TIP3 H248228 3.545 6.362 7.394 -0.1183 1.2832 1.2925 + 8557TIP3 OH248229 4.615 6.408 2.094 0.2794 0.2364 -0.4648 + 8557TIP3 H148230 4.671 6.334 2.119 1.3637 1.1819 0.0378 + 8557TIP3 H248231 4.595 6.393 2.002 0.8135 -0.4790 -0.4773 + 8558TIP3 OH248232 1.971 3.668 6.692 -0.3537 -0.6920 0.1087 + 8558TIP3 H148233 1.911 3.704 6.757 -0.2384 -1.7701 0.8387 + 8558TIP3 H248234 1.922 3.669 6.610 -0.3945 0.9802 0.1207 + 8559TIP3 OH248235 4.741 5.328 9.104 0.1341 -0.1267 0.6463 + 8559TIP3 H148236 4.758 5.406 9.052 -1.5932 -0.0013 0.1978 + 8559TIP3 H248237 4.727 5.259 9.040 -1.7250 -0.0317 0.8869 + 8560TIP3 OH248238 4.723 1.319 2.342 -0.2681 -0.2208 0.2503 + 8560TIP3 H148239 4.757 1.268 2.415 2.2955 0.7301 -0.1892 + 8560TIP3 H248240 4.716 1.257 2.270 1.2197 -0.3465 0.1856 + 8561TIP3 OH248241 2.925 7.325 6.775 -0.1981 0.0999 -0.3802 + 8561TIP3 H148242 3.011 7.363 6.756 0.6562 -0.6131 1.7753 + 8561TIP3 H248243 2.873 7.398 6.806 -0.0636 0.3471 -0.7270 + 8562TIP3 OH248244 3.566 2.069 6.940 -0.1423 0.0312 0.4918 + 8562TIP3 H148245 3.511 2.054 6.863 -0.9366 -0.2988 1.1073 + 8562TIP3 H248246 3.549 1.993 6.996 1.3270 -0.3230 0.4839 + 8563TIP3 OH248247 6.638 5.416 8.232 0.4757 -0.2476 -0.0994 + 8563TIP3 H148248 6.604 5.506 8.226 0.2126 -0.3459 -0.0659 + 8563TIP3 H248249 6.612 5.376 8.149 -0.1021 -0.5351 0.2146 + 8564TIP3 OH248250 2.679 5.989 2.548 -0.4689 0.4624 0.0085 + 8564TIP3 H148251 2.760 5.972 2.597 -0.2898 0.6042 -0.2412 + 8564TIP3 H248252 2.616 5.926 2.584 -0.0411 -0.1577 -0.3105 + 8565TIP3 OH248253 6.865 6.323 6.623 0.0494 -0.4601 -0.4184 + 8565TIP3 H148254 6.782 6.308 6.578 -0.8774 -1.9208 1.6285 + 8565TIP3 H248255 6.843 6.324 6.716 1.8614 2.5973 0.1243 + 8566TIP3 OH248256 3.955 4.946 8.453 -0.3382 -0.0048 0.5553 + 8566TIP3 H148257 3.863 4.972 8.453 -0.2339 0.4322 -1.2181 + 8566TIP3 H248258 3.967 4.900 8.370 1.0701 0.0323 0.7186 + 8567TIP3 OH248259 2.571 0.807 1.325 0.2391 -0.1944 0.2890 + 8567TIP3 H148260 2.641 0.773 1.380 -1.8768 0.1846 3.4541 + 8567TIP3 H248261 2.565 0.744 1.253 4.2144 0.1788 -0.5797 + 8568TIP3 OH248262 5.044 4.595 9.257 0.0395 -0.1294 0.7630 + 8568TIP3 H148263 5.100 4.637 9.322 -0.4665 1.1862 0.3784 + 8568TIP3 H248264 4.965 4.649 9.254 -0.1159 -0.3948 -0.6336 + 8569TIP3 OH248265 0.996 3.086 1.903 -0.1803 -0.3662 -0.4481 + 8569TIP3 H148266 0.926 3.028 1.933 -1.4754 0.0640 -2.4195 + 8569TIP3 H248267 1.036 3.038 1.830 0.0077 0.4000 -0.8540 + 8570TIP3 OH248268 0.703 4.391 9.928 -0.0148 -0.1718 0.1375 + 8570TIP3 H148269 0.693 4.354 9.841 0.6094 -0.1113 0.0359 + 8570TIP3 H248270 0.794 4.373 9.952 0.1962 0.9476 0.2334 + 8571TIP3 OH248271 0.837 0.820 10.085 -0.1131 -0.1277 0.2864 + 8571TIP3 H148272 0.901 0.778 10.028 -1.5330 -2.7081 0.4467 + 8571TIP3 H248273 0.763 0.759 10.086 -1.3355 1.2911 2.5005 + 8572TIP3 OH248274 4.871 1.598 1.429 0.1195 0.5325 -0.1995 + 8572TIP3 H148275 4.966 1.605 1.420 0.3754 -1.1989 0.7285 + 8572TIP3 H248276 4.857 1.513 1.470 -1.9910 -0.5735 -2.8899 + 8573TIP3 OH248277 6.862 4.559 7.112 -0.0739 -0.1872 -0.2225 + 8573TIP3 H148278 6.817 4.621 7.054 0.2182 -0.3938 -0.6726 + 8573TIP3 H248279 6.898 4.613 7.182 -2.3990 -0.1616 1.0814 + 8574TIP3 OH248280 5.462 5.385 1.366 0.3268 0.0226 0.0960 + 8574TIP3 H148281 5.488 5.472 1.396 -0.5638 -0.0108 0.9892 + 8574TIP3 H248282 5.371 5.395 1.339 0.1849 -0.6657 0.3091 + 8575TIP3 OH248283 2.827 6.277 7.488 0.2803 -0.0707 0.5170 + 8575TIP3 H148284 2.912 6.321 7.486 -0.6059 1.7493 0.9049 + 8575TIP3 H248285 2.794 6.284 7.399 0.9229 -1.6577 0.1204 + 8576TIP3 OH248286 3.327 6.271 0.080 0.4013 -0.8905 0.0266 + 8576TIP3 H148287 3.248 6.247 0.130 0.2268 -0.7278 -0.1691 + 8576TIP3 H248288 3.384 6.312 0.144 -0.6648 1.2412 -0.3028 + 8577TIP3 OH248289 0.262 0.124 7.167 -0.0897 0.1373 -0.3020 + 8577TIP3 H148290 0.357 0.119 7.150 -0.1043 -0.1370 -0.3128 + 8577TIP3 H248291 0.225 0.056 7.110 -0.0771 -1.2842 1.3166 + 8578TIP3 OH248292 4.108 0.651 0.629 0.2175 -0.2454 -0.0935 + 8578TIP3 H148293 4.186 0.706 0.628 -0.5482 0.8883 0.0278 + 8578TIP3 H248294 4.040 0.707 0.666 -0.2202 -1.8209 1.6217 + 8579TIP3 OH248295 7.115 2.422 7.607 -0.2493 -0.4514 -0.2699 + 8579TIP3 H148296 7.112 2.470 7.524 0.0677 0.8851 0.4482 + 8579TIP3 H248297 7.148 2.335 7.584 1.4486 0.4097 -1.3521 + 8580TIP3 OH248298 1.843 4.925 7.790 0.8308 -0.1073 -0.3727 + 8580TIP3 H148299 1.754 4.960 7.779 0.6946 -0.6093 -0.9246 + 8580TIP3 H248300 1.864 4.941 7.882 -0.4079 -1.2974 0.1560 + 8581TIP3 OH248301 5.955 4.767 0.948 0.0594 -0.1357 -0.0112 + 8581TIP3 H148302 6.035 4.815 0.929 0.3244 0.0540 1.4597 + 8581TIP3 H248303 5.935 4.788 1.040 -1.0755 -1.0273 -0.0216 + 8582TIP3 OH248304 3.957 6.682 10.005 -0.2907 -0.3305 0.5017 + 8582TIP3 H148305 4.038 6.717 9.967 -0.6041 0.4332 0.5116 + 8582TIP3 H248306 3.908 6.760 10.032 -1.5254 -0.7220 -0.5098 + 8583TIP3 OH248307 5.923 0.528 1.364 -0.5423 -0.5388 -0.2062 + 8583TIP3 H148308 5.854 0.477 1.408 -0.3116 -0.0427 0.7509 + 8583TIP3 H248309 6.000 0.517 1.420 -0.1366 -0.2100 -0.6975 + 8584TIP3 OH248310 3.760 1.306 9.861 -0.6044 0.0045 0.9141 + 8584TIP3 H148311 3.812 1.284 9.784 0.9998 -0.5650 2.0925 + 8584TIP3 H248312 3.683 1.249 9.855 0.2792 -1.1937 0.5305 + 8585TIP3 OH248313 0.300 2.008 1.161 0.0507 0.5749 -0.1607 + 8585TIP3 H148314 0.266 1.919 1.156 -0.0495 0.4605 1.6850 + 8585TIP3 H248315 0.241 2.060 1.105 -1.5565 -0.0780 0.8413 + 8586TIP3 OH248316 3.953 4.382 9.003 -0.2841 -0.1225 0.0206 + 8586TIP3 H148317 3.945 4.448 9.072 0.4089 -0.4367 0.4143 + 8586TIP3 H248318 3.968 4.300 9.050 -1.6507 -0.6655 -0.4399 + 8587TIP3 OH248319 4.072 1.325 0.818 -0.2652 -0.4608 -0.1979 + 8587TIP3 H148320 3.983 1.345 0.846 -0.1273 -1.7283 1.3311 + 8587TIP3 H248321 4.120 1.308 0.900 1.1535 -0.6611 -1.0256 + 8588TIP3 OH248322 6.535 0.931 8.740 0.0773 1.0856 0.0379 + 8588TIP3 H148323 6.627 0.924 8.712 0.1956 -0.0704 0.6642 + 8588TIP3 H248324 6.488 0.869 8.685 -0.2297 1.2240 0.1399 + 8589TIP3 OH248325 6.934 3.289 8.291 -0.0014 0.2759 -0.1683 + 8589TIP3 H148326 6.851 3.314 8.251 -0.2179 2.0482 1.2891 + 8589TIP3 H248327 6.918 3.201 8.325 -0.4057 -0.4935 -2.1883 + 8590TIP3 OH248328 1.439 1.840 1.172 0.0564 0.3229 -0.2077 + 8590TIP3 H148329 1.420 1.775 1.240 1.2468 0.5858 0.3998 + 8590TIP3 H248330 1.528 1.869 1.191 0.3143 0.5933 -1.7406 + 8591TIP3 OH248331 0.275 5.955 8.217 -0.4554 -0.2676 0.4799 + 8591TIP3 H148332 0.248 6.040 8.182 -0.4947 -0.3394 0.3348 + 8591TIP3 H248333 0.230 5.948 8.301 -1.3530 -0.6358 -0.0140 + 8592TIP3 OH248334 6.278 7.079 9.602 0.8098 -0.6535 0.6746 + 8592TIP3 H148335 6.307 7.101 9.691 -1.5321 0.0475 1.3198 + 8592TIP3 H248336 6.221 7.151 9.577 0.2015 -1.6086 -0.8047 + 8593TIP3 OH248337 4.038 4.429 9.675 0.3492 0.3740 -0.4790 + 8593TIP3 H148338 4.041 4.484 9.754 1.2205 0.7312 -0.7485 + 8593TIP3 H248339 4.034 4.491 9.603 1.3913 0.0865 -0.7905 + 8594TIP3 OH248340 3.726 4.077 8.143 -0.8105 -0.4822 -0.1930 + 8594TIP3 H148341 3.656 4.084 8.078 -0.8602 2.4447 0.0541 + 8594TIP3 H248342 3.682 4.045 8.222 -1.4052 -0.8530 -0.6624 + 8595TIP3 OH248343 5.248 0.775 6.991 -0.7905 -0.3949 -0.4604 + 8595TIP3 H148344 5.214 0.829 7.061 -1.7831 -1.2822 -0.2363 + 8595TIP3 H248345 5.183 0.782 6.921 -0.7980 -1.0573 -0.5324 + 8596TIP3 OH248346 2.668 6.151 2.947 0.3868 -0.0016 0.0596 + 8596TIP3 H148347 2.707 6.203 2.877 -0.5894 -1.6686 -1.8341 + 8596TIP3 H248348 2.601 6.207 2.986 1.4020 1.1809 0.1393 + 8597TIP3 OH248349 1.464 4.361 0.365 -0.3953 -0.2224 -0.2415 + 8597TIP3 H148350 1.453 4.364 0.460 -2.3794 -1.6058 -0.3551 + 8597TIP3 H248351 1.548 4.317 0.351 -0.2073 -0.2289 0.8672 + 8598TIP3 OH248352 6.087 6.793 8.944 0.4102 0.3314 0.0217 + 8598TIP3 H148353 6.114 6.880 8.912 1.9244 -0.0022 0.3131 + 8598TIP3 H248354 6.052 6.749 8.866 -0.6006 1.2625 -0.0821 + 8599TIP3 OH248355 0.072 0.497 8.600 -0.2904 -0.2528 -0.1547 + 8599TIP3 H148356 0.095 0.457 8.516 -0.1913 1.5460 -1.0360 + 8599TIP3 H248357 0.147 0.477 8.657 -0.7850 -2.3135 -0.1452 + 8600TIP3 OH248358 7.047 4.341 7.077 -0.1396 -0.4786 0.4730 + 8600TIP3 H148359 7.031 4.271 7.140 0.9700 -0.6620 0.5619 + 8600TIP3 H248360 6.968 4.395 7.081 0.2998 0.1058 2.7784 + 8601TIP3 OH248361 3.742 2.006 8.746 -0.8344 -0.9676 0.4617 + 8601TIP3 H148362 3.663 2.059 8.752 0.3127 0.7664 0.8118 + 8601TIP3 H248363 3.783 2.013 8.832 0.7303 -0.1370 -0.3100 + 8602TIP3 OH248364 0.955 1.954 8.115 0.4384 0.0104 -0.0644 + 8602TIP3 H148365 0.982 1.916 8.032 0.6771 1.0550 -0.4814 + 8602TIP3 H248366 1.023 2.017 8.136 0.2348 -0.0386 0.7909 + 8603TIP3 OH248367 0.758 5.553 0.728 0.1302 -0.0351 0.4212 + 8603TIP3 H148368 0.799 5.483 0.677 1.0386 1.1192 -0.4924 + 8603TIP3 H248369 0.747 5.625 0.666 0.2812 1.0456 1.6053 + 8604TIP3 OH248370 5.812 3.341 8.695 0.3708 0.5443 0.9319 + 8604TIP3 H148371 5.731 3.339 8.644 0.5133 1.2540 0.6654 + 8604TIP3 H248372 5.848 3.253 8.685 0.4022 0.6692 -0.2067 + 8605TIP3 OH248373 1.532 3.582 8.817 0.3019 -0.5489 -0.0671 + 8605TIP3 H148374 1.456 3.624 8.775 1.3108 2.1773 0.6139 + 8605TIP3 H248375 1.572 3.530 8.747 -0.2488 0.7738 -1.4274 + 8606TIP3 OH248376 1.161 7.181 9.523 -0.0308 -0.1909 0.3099 + 8606TIP3 H148377 1.255 7.183 9.542 -0.1644 -0.7691 1.0950 + 8606TIP3 H248378 1.124 7.124 9.591 -0.8452 -0.5888 -0.4470 + 8607TIP3 OH248379 3.135 6.393 2.124 0.9197 -0.7162 -0.1973 + 8607TIP3 H148380 3.170 6.425 2.041 3.1358 -0.0034 0.9353 + 8607TIP3 H248381 3.193 6.430 2.190 -1.7214 0.0566 1.8397 + 8608TIP3 OH248382 3.741 0.948 9.127 -0.0208 0.1678 0.0330 + 8608TIP3 H148383 3.766 1.015 9.062 -0.6786 0.6468 0.2671 + 8608TIP3 H248384 3.720 0.871 9.074 0.8523 0.1004 -0.2331 + 8609TIP3 OH248385 6.069 3.716 2.572 0.2284 -0.0038 -0.2071 + 8609TIP3 H148386 6.134 3.651 2.600 -0.0026 -0.6091 -1.0257 + 8609TIP3 H248387 6.047 3.764 2.652 -0.1198 -1.4168 0.5883 + 8610TIP3 OH248388 3.630 5.586 8.207 -0.2496 -0.0322 -0.3717 + 8610TIP3 H148389 3.541 5.557 8.188 0.0918 -0.0293 -2.2109 + 8610TIP3 H248390 3.632 5.677 8.177 0.2269 0.1547 0.2075 + 8611TIP3 OH248391 2.282 2.853 1.197 -0.1859 0.1971 0.1593 + 8611TIP3 H148392 2.346 2.921 1.179 -0.4681 1.4040 3.1203 + 8611TIP3 H248393 2.238 2.882 1.277 -1.2226 -2.8501 0.8280 + 8612TIP3 OH248394 6.579 4.823 0.618 0.4705 0.1923 0.1437 + 8612TIP3 H148395 6.554 4.731 0.608 0.2563 0.3092 -0.4363 + 8612TIP3 H248396 6.556 4.845 0.709 -1.7955 0.3573 -0.3934 + 8613TIP3 OH248397 5.403 3.988 0.993 -0.4416 -0.1237 -0.5605 + 8613TIP3 H148398 5.390 3.920 0.927 -1.2062 -0.8719 0.3485 + 8613TIP3 H248399 5.438 3.942 1.069 -1.1448 0.4546 0.1255 + 8614TIP3 OH248400 7.292 5.850 8.171 0.2139 0.1608 -0.8489 + 8614TIP3 H148401 7.328 5.850 8.083 -0.0598 -0.9933 -0.9706 + 8614TIP3 H248402 7.325 5.769 8.211 0.5693 0.8061 0.2065 + 8615TIP3 OH248403 4.361 5.989 9.290 0.4304 0.0691 -0.3289 + 8615TIP3 H148404 4.281 5.972 9.340 -0.4397 -2.7362 -2.4303 + 8615TIP3 H248405 4.363 6.085 9.281 -3.9011 0.2130 -1.9493 + 8616TIP3 OH248406 3.012 1.316 8.259 0.4314 -0.3062 -0.0567 + 8616TIP3 H148407 3.039 1.342 8.171 -3.0504 0.8819 -0.9045 + 8616TIP3 H248408 2.983 1.397 8.301 2.3645 -0.7784 2.4217 + 8617TIP3 OH248409 4.744 4.838 0.150 -0.0130 -0.0993 -0.0507 + 8617TIP3 H148410 4.800 4.796 0.085 -1.3843 -2.7097 0.3091 + 8617TIP3 H248411 4.663 4.856 0.104 -0.6534 -1.0954 0.6377 + 8618TIP3 OH248412 7.151 7.478 8.311 0.1312 1.2746 0.4795 + 8618TIP3 H148413 7.146 7.470 8.215 -0.2277 -0.5226 0.6288 + 8618TIP3 H248414 7.199 7.560 8.325 1.1702 1.0118 -1.2469 + 8619TIP3 OH248415 6.319 3.448 3.252 -0.8803 -0.0041 -0.2620 + 8619TIP3 H148416 6.401 3.488 3.279 -1.1037 0.1838 0.1399 + 8619TIP3 H248417 6.255 3.519 3.256 -1.1355 -0.2353 -0.2168 + 8620TIP3 OH248418 5.150 2.716 2.185 0.1125 -0.0172 -0.4094 + 8620TIP3 H148419 5.098 2.638 2.169 -0.4522 0.3108 -0.2011 + 8620TIP3 H248420 5.207 2.692 2.258 1.0092 -0.7230 -1.3249 + 8621TIP3 OH248421 4.848 0.321 9.425 0.7219 0.1626 0.2404 + 8621TIP3 H148422 4.767 0.291 9.384 0.3142 1.6262 -0.0646 + 8621TIP3 H248423 4.917 0.272 9.380 0.0075 -1.4311 0.8114 + 8622TIP3 OH248424 2.711 3.245 8.395 -0.5208 -0.8323 0.0727 + 8622TIP3 H148425 2.653 3.257 8.469 -0.6452 0.4179 -0.2048 + 8622TIP3 H248426 2.668 3.179 8.341 -1.4087 -0.3190 0.1443 + 8623TIP3 OH248427 4.534 1.507 7.549 0.3669 -0.4619 0.5843 + 8623TIP3 H148428 4.473 1.577 7.571 -0.8450 -1.4031 0.3656 + 8623TIP3 H248429 4.588 1.497 7.628 0.3346 0.4848 0.7361 + 8624TIP3 OH248430 3.458 2.430 6.486 -0.3721 -1.0401 0.2425 + 8624TIP3 H148431 3.420 2.478 6.560 -0.3870 -1.7000 0.6785 + 8624TIP3 H248432 3.549 2.458 6.484 -1.4782 3.5040 -3.1708 + 8625TIP3 OH248433 4.252 6.896 1.985 -0.2578 -0.2649 0.0080 + 8625TIP3 H148434 4.217 6.808 2.001 -0.8149 -0.2035 -0.8016 + 8625TIP3 H248435 4.239 6.909 1.891 3.2237 -0.7853 -0.6570 + 8626TIP3 OH248436 6.318 1.291 8.101 -0.0056 0.1521 -0.5193 + 8626TIP3 H148437 6.392 1.346 8.073 0.2391 -1.0264 -2.3980 + 8626TIP3 H248438 6.335 1.273 8.194 1.2133 1.2104 -0.5146 + 8627TIP3 OH248439 5.916 6.481 9.644 -0.6036 0.0828 -0.2347 + 8627TIP3 H148440 5.862 6.408 9.675 -1.4998 0.7812 -0.1098 + 8627TIP3 H248441 5.968 6.507 9.720 -1.3372 0.4982 0.1329 + 8628TIP3 OH248442 5.774 1.010 2.588 0.3363 0.6279 -0.0274 + 8628TIP3 H148443 5.706 0.954 2.550 -0.5454 1.2265 0.6317 + 8628TIP3 H248444 5.854 0.986 2.541 -0.6189 1.0054 -1.9290 + 8629TIP3 OH248445 3.054 0.574 9.939 -0.5877 0.5322 -0.1501 + 8629TIP3 H148446 3.149 0.563 9.934 -0.3133 2.0042 0.9352 + 8629TIP3 H248447 3.033 0.637 9.870 -1.0133 -0.8312 -1.3105 + 8630TIP3 OH248448 6.695 6.211 0.816 -0.5388 -0.4357 -0.2271 + 8630TIP3 H148449 6.714 6.273 0.887 -0.9038 -1.1780 0.5448 + 8630TIP3 H248450 6.775 6.159 0.808 0.3459 1.0765 -1.9242 + 8631TIP3 OH248451 0.044 6.492 1.898 0.1610 0.0710 -0.9495 + 8631TIP3 H148452 -0.050 6.495 1.885 0.2631 -1.6190 -2.3583 + 8631TIP3 H248453 0.079 6.449 1.820 1.8146 -1.7965 0.6984 + 8632TIP3 OH248454 0.783 3.533 9.098 0.9547 0.2642 0.1035 + 8632TIP3 H148455 0.771 3.606 9.037 1.0556 -1.5607 -2.2701 + 8632TIP3 H248456 0.876 3.534 9.119 0.7310 1.5348 1.1124 + 8633TIP3 OH248457 0.030 5.371 0.331 0.8237 -0.1278 0.2823 + 8633TIP3 H148458 -0.037 5.395 0.267 0.2528 -0.5812 0.7056 + 8633TIP3 H248459 -0.019 5.345 0.409 1.5202 0.8250 1.0630 + 8634TIP3 OH248460 2.368 5.366 1.024 -0.3205 0.3283 0.1194 + 8634TIP3 H148461 2.378 5.287 1.077 0.6832 0.7124 0.5305 + 8634TIP3 H248462 2.426 5.352 0.950 0.1340 0.8215 0.3746 + 8635TIP3 OH248463 7.056 4.647 1.224 -0.0284 -0.6792 -0.0312 + 8635TIP3 H148464 6.964 4.622 1.231 -0.7968 2.2318 2.2325 + 8635TIP3 H248465 7.098 4.603 1.298 -0.1789 0.1164 0.5321 + 8636TIP3 OH248466 5.117 6.469 7.956 0.4014 0.2885 0.1771 + 8636TIP3 H148467 5.146 6.382 7.985 -1.7082 -1.1333 -1.6025 + 8636TIP3 H248468 5.169 6.487 7.878 1.8505 1.3714 1.3245 + 8637TIP3 OH248469 3.977 7.177 10.021 0.2057 -0.3291 0.4140 + 8637TIP3 H148470 4.065 7.146 9.999 0.2915 0.9023 -1.1468 + 8637TIP3 H248471 3.931 7.180 9.937 -1.1915 -0.4896 1.1438 + 8638TIP3 OH248472 0.288 1.484 2.765 0.6601 0.1463 -0.0267 + 8638TIP3 H148473 0.221 1.470 2.832 -0.7277 1.0791 -1.1501 + 8638TIP3 H248474 0.366 1.510 2.813 0.0878 -0.5004 1.2884 + 8639TIP3 OH248475 4.242 6.664 9.578 0.0625 -0.2053 -0.1930 + 8639TIP3 H148476 4.308 6.714 9.529 1.1274 -2.3993 -1.1038 + 8639TIP3 H248477 4.161 6.678 9.529 -0.1961 2.2761 0.7721 + 8640TIP3 OH248478 0.935 6.373 0.790 -0.6297 0.1030 0.4385 + 8640TIP3 H148479 0.970 6.384 0.878 -0.3347 2.4193 0.1029 + 8640TIP3 H248480 0.845 6.406 0.796 -0.4791 0.6629 -0.1783 + 8641TIP3 OH248481 2.736 4.099 7.026 -0.0626 -0.7876 0.1358 + 8641TIP3 H148482 2.775 4.144 6.951 -1.1827 1.8769 1.0323 + 8641TIP3 H248483 2.675 4.036 6.988 1.0571 -1.1196 -1.1786 + 8642TIP3 OH248484 3.150 4.287 9.750 0.1712 -0.0342 0.3215 + 8642TIP3 H148485 3.184 4.221 9.689 0.4286 -0.2656 0.7058 + 8642TIP3 H248486 3.198 4.271 9.831 0.2063 0.6063 0.4324 + 8643TIP3 OH248487 1.483 2.475 2.739 0.5975 -0.3226 -0.1226 + 8643TIP3 H148488 1.418 2.448 2.804 -0.7166 0.8796 -0.8604 + 8643TIP3 H248489 1.560 2.498 2.790 -0.3219 0.3848 1.0101 + 8644TIP3 OH248490 3.052 7.527 7.348 -0.2325 -0.2423 -0.1287 + 8644TIP3 H148491 3.072 7.435 7.333 -0.3508 -0.1406 -0.9720 + 8644TIP3 H248492 3.100 7.573 7.279 -2.5683 0.0909 -1.6442 + 8645TIP3 OH248493 3.028 2.096 0.927 -0.3892 -0.0733 -0.0810 + 8645TIP3 H148494 2.995 2.037 0.859 -0.2976 2.1099 -2.1932 + 8645TIP3 H248495 3.123 2.094 0.916 -0.4518 2.3250 -2.0594 + 8646TIP3 OH248496 2.454 3.736 0.371 0.7044 -0.1282 -0.6085 + 8646TIP3 H148497 2.359 3.736 0.362 0.6546 0.0655 -0.0860 + 8646TIP3 H248498 2.480 3.824 0.347 0.4910 0.6773 1.8086 + 8647TIP3 OH248499 4.356 4.165 7.937 -0.5621 -0.6700 0.3452 + 8647TIP3 H148500 4.350 4.252 7.976 0.8068 0.5904 -2.0409 + 8647TIP3 H248501 4.311 4.108 7.999 -0.8686 1.5951 2.3493 + 8648TIP3 OH248502 1.093 4.674 8.610 0.7752 0.0399 0.5570 + 8648TIP3 H148503 1.047 4.747 8.569 -2.0059 -1.2518 1.1779 + 8648TIP3 H248504 1.179 4.710 8.632 0.4509 2.3230 -1.4890 + 8649TIP3 OH248505 4.734 6.125 0.305 0.1153 -0.0954 0.2624 + 8649TIP3 H148506 4.672 6.084 0.366 -1.3372 0.8991 -0.4767 + 8649TIP3 H248507 4.812 6.143 0.358 -1.1380 0.8460 1.8994 + 8650TIP3 OH248508 7.040 7.109 0.651 -0.0946 0.0654 0.3059 + 8650TIP3 H148509 7.126 7.126 0.689 0.7616 -2.1747 -0.4863 + 8650TIP3 H248510 7.050 7.134 0.559 -0.3083 -0.1520 0.2231 + 8651TIP3 OH248511 7.127 0.950 0.431 0.7052 0.6791 0.2834 + 8651TIP3 H148512 7.177 0.998 0.496 -0.1950 1.6919 0.2539 + 8651TIP3 H248513 7.071 1.016 0.390 -0.3471 -0.3353 0.0310 + 8652TIP3 OH248514 4.131 4.109 7.196 0.3824 0.2064 0.1919 + 8652TIP3 H148515 4.179 4.124 7.115 -0.0305 1.0970 0.1003 + 8652TIP3 H248516 4.039 4.119 7.171 0.2594 0.5686 0.7835 + 8653TIP3 OH248517 6.990 1.621 10.074 -0.6507 -0.2916 -0.0633 + 8653TIP3 H148518 6.920 1.589 10.131 -1.7117 -0.4701 -1.4144 + 8653TIP3 H248519 6.963 1.595 9.986 -0.4004 2.2403 -0.9684 + 8654TIP3 OH248520 3.121 4.835 0.080 -0.0765 0.5147 0.2828 + 8654TIP3 H148521 3.178 4.764 0.108 -0.7153 0.2372 0.9051 + 8654TIP3 H248522 3.128 4.836 -0.015 1.4385 0.8927 0.3790 + 8655TIP3 OH248523 2.040 4.237 0.335 -0.3003 -0.3946 -0.1624 + 8655TIP3 H148524 2.024 4.264 0.426 1.7396 0.5785 -0.0332 + 8655TIP3 H248525 2.035 4.141 0.337 -1.9472 -0.3415 0.5798 + 8656TIP3 OH248526 0.350 5.658 8.906 -0.1335 -0.5314 0.7080 + 8656TIP3 H148527 0.258 5.680 8.920 0.0235 -0.5305 1.8064 + 8656TIP3 H248528 0.389 5.658 8.994 1.2862 1.1215 0.1521 + 8657TIP3 OH248529 5.614 6.997 7.533 0.4364 0.2295 0.6028 + 8657TIP3 H148530 5.698 7.038 7.512 1.4562 -0.7806 2.4259 + 8657TIP3 H248531 5.584 6.961 7.450 1.8720 0.5322 -0.0860 + 8658TIP3 OH248532 7.044 4.757 0.947 -0.4700 0.0510 0.5592 + 8658TIP3 H148533 7.035 4.850 0.971 -1.7549 -0.7027 3.4175 + 8658TIP3 H248534 7.053 4.712 1.031 0.0182 -2.4574 -0.7568 + 8659TIP3 OH248535 2.072 2.410 7.485 0.3690 0.4674 0.2954 + 8659TIP3 H148536 2.124 2.352 7.540 1.0860 0.6835 -0.1431 + 8659TIP3 H248537 2.071 2.494 7.532 2.3284 1.1286 -0.7386 + 8660TIP3 OH248538 5.629 1.170 1.489 -0.2843 0.1638 -0.0754 + 8660TIP3 H148539 5.725 1.166 1.491 -0.1994 1.8211 0.8705 + 8660TIP3 H248540 5.601 1.079 1.501 1.1828 -0.1060 1.8150 + 8661TIP3 OH248541 3.412 4.882 0.587 -0.1047 -0.3024 -0.0207 + 8661TIP3 H148542 3.362 4.963 0.600 -1.0010 -1.0351 1.4158 + 8661TIP3 H248543 3.442 4.859 0.675 1.1432 -0.9221 -0.5849 + 8662TIP3 OH248544 2.867 1.489 0.619 -0.2902 0.1003 0.5282 + 8662TIP3 H148545 2.787 1.533 0.592 -0.3567 -1.1870 -1.5552 + 8662TIP3 H248546 2.936 1.553 0.602 -0.5853 0.1403 -0.5964 + 8663TIP3 OH248547 3.881 1.607 7.792 0.0625 0.3460 0.2715 + 8663TIP3 H148548 3.787 1.621 7.803 -0.4982 -1.7470 -1.3060 + 8663TIP3 H248549 3.900 1.636 7.702 0.3567 -1.5941 -0.3406 + 8664TIP3 OH248550 3.063 5.937 0.861 0.2171 -0.4704 0.1092 + 8664TIP3 H148551 3.130 5.924 0.794 -0.3589 3.2622 -1.4336 + 8664TIP3 H248552 2.980 5.931 0.814 -0.2492 0.9231 0.7011 + 8665TIP3 OH248553 5.647 3.463 0.003 0.2657 0.1623 -0.4172 + 8665TIP3 H148554 5.561 3.447 -0.036 -0.1506 2.0763 -0.4055 + 8665TIP3 H248555 5.703 3.487 -0.071 0.9921 -1.6759 -0.5089 + 8666TIP3 OH248556 4.088 2.335 8.208 -0.0233 0.2448 -0.4163 + 8666TIP3 H148557 4.134 2.396 8.150 2.1863 -0.9079 0.0397 + 8666TIP3 H248558 4.126 2.249 8.188 -2.2875 -0.8757 -0.2812 + 8667TIP3 OH248559 5.660 2.182 7.383 -0.0013 -0.1286 -0.2425 + 8667TIP3 H148560 5.691 2.102 7.426 1.8960 1.2282 1.0419 + 8667TIP3 H248561 5.713 2.188 7.304 0.5808 0.3786 0.1818 + 8668TIP3 OH248562 4.449 0.064 0.191 -0.2948 -0.4661 -0.7004 + 8668TIP3 H148563 4.475 0.034 0.278 -0.2909 0.1306 -0.4931 + 8668TIP3 H248564 4.423 -0.016 0.145 0.1347 -0.8401 -0.3030 + 8669TIP3 OH248565 1.946 5.221 1.833 0.3105 0.2110 -0.0171 + 8669TIP3 H148566 1.894 5.149 1.797 1.0642 -0.6055 0.4782 + 8669TIP3 H248567 2.036 5.187 1.833 0.9618 1.8154 -1.4281 + 8670TIP3 OH248568 1.030 2.755 9.120 -0.0063 -0.8612 -0.2145 + 8670TIP3 H148569 0.973 2.792 9.053 0.1204 0.7602 0.5240 + 8670TIP3 H248570 1.008 2.803 9.199 -0.6134 -3.1656 1.1097 + 8671TIP3 OH248571 1.839 1.912 0.715 -0.0453 -0.3256 -0.3141 + 8671TIP3 H148572 1.807 1.991 0.758 -0.0870 -1.0055 0.9449 + 8671TIP3 H248573 1.934 1.924 0.710 -0.1490 0.2683 -1.1253 + 8672TIP3 OH248574 3.457 6.554 9.971 0.0872 0.2408 0.4222 + 8672TIP3 H148575 3.490 6.635 9.931 -0.7084 -0.0695 -0.9137 + 8672TIP3 H248576 3.505 6.484 9.926 0.5424 -0.0635 1.3553 + 8673TIP3 OH248577 4.360 5.521 2.479 0.0105 -0.0962 -0.7732 + 8673TIP3 H148578 4.383 5.577 2.554 0.1347 -0.2035 -0.7302 + 8673TIP3 H248579 4.444 5.484 2.451 -0.1073 -0.4595 -0.6427 + 8674TIP3 OH248580 3.867 1.664 9.517 -0.1372 0.3120 0.0464 + 8674TIP3 H148581 3.951 1.661 9.563 0.5116 -2.0972 -1.1073 + 8674TIP3 H248582 3.809 1.608 9.570 -1.0639 1.9702 0.8451 + 8675TIP3 OH248583 0.424 0.617 2.895 -0.0904 -0.2016 -0.7001 + 8675TIP3 H148584 0.350 0.600 2.953 0.4403 -1.6251 -0.3841 + 8675TIP3 H248585 0.389 0.673 2.826 -0.9989 0.6335 0.4088 + 8676TIP3 OH248586 0.070 2.265 8.146 -0.7500 0.2050 -0.4793 + 8676TIP3 H148587 0.074 2.184 8.095 -1.3410 1.4766 -2.6634 + 8676TIP3 H248588 0.086 2.335 8.083 0.7633 1.7987 1.5189 + 8677TIP3 OH248589 5.141 2.082 8.782 -0.3023 -0.3121 0.1909 + 8677TIP3 H148590 5.227 2.097 8.742 -0.6450 0.5103 -0.2573 + 8677TIP3 H248591 5.141 2.140 8.858 -0.7468 0.2863 -0.2510 + 8678TIP3 OH248592 5.421 1.276 2.847 0.2617 -0.5664 -0.2797 + 8678TIP3 H148593 5.326 1.262 2.852 -0.0400 0.9146 -1.2637 + 8678TIP3 H248594 5.440 1.281 2.754 1.1768 -0.0212 -0.0761 + 8679TIP3 OH248595 0.451 5.507 0.580 -0.8225 0.0046 -0.1354 + 8679TIP3 H148596 0.514 5.441 0.552 -0.3597 1.4602 -2.7942 + 8679TIP3 H248597 0.470 5.519 0.673 -0.3373 -2.8925 0.2316 + 8680TIP3 OH248598 2.161 0.974 8.897 0.1704 -0.2303 0.6806 + 8680TIP3 H148599 2.253 0.947 8.902 0.4243 0.3669 -0.4778 + 8680TIP3 H248600 2.135 0.955 8.807 -1.1525 -1.3135 1.2530 + 8681TIP3 OH248601 5.468 6.065 9.428 0.0422 -0.1307 0.6490 + 8681TIP3 H148602 5.441 6.012 9.353 -1.1819 0.8695 0.3459 + 8681TIP3 H248603 5.559 6.087 9.410 -1.0488 2.8274 -2.2952 + 8682TIP3 OH248604 4.403 0.736 7.737 0.0289 -0.1887 -0.4857 + 8682TIP3 H148605 4.447 0.760 7.819 -0.1178 -2.7517 0.4216 + 8682TIP3 H248606 4.375 0.646 7.750 -2.2763 0.1450 -2.4361 + 8683TIP3 OH248607 7.306 4.055 9.886 0.3981 0.0427 0.7638 + 8683TIP3 H148608 7.354 3.982 9.924 -0.1658 -0.2088 1.0105 + 8683TIP3 H248609 7.217 4.045 9.920 -0.0935 -0.1136 -0.5037 + 8684TIP3 OH248610 1.998 7.113 7.896 0.0617 0.0387 0.6238 + 8684TIP3 H148611 2.052 7.186 7.868 -0.0292 -0.1001 0.0817 + 8684TIP3 H248612 1.909 7.136 7.868 0.2598 -0.9678 -0.9478 + 8685TIP3 OH248613 2.903 5.482 1.566 0.3216 -0.0310 0.1022 + 8685TIP3 H148614 2.974 5.543 1.547 0.1096 -0.0116 -0.6701 + 8685TIP3 H248615 2.894 5.430 1.486 -0.6160 0.0597 0.1398 + 8686TIP3 OH248616 0.896 5.741 9.795 -0.0934 0.4045 -0.1099 + 8686TIP3 H148617 0.895 5.732 9.891 -0.0741 -0.2823 -0.1681 + 8686TIP3 H248618 0.805 5.731 9.769 -0.2801 1.7558 -0.0825 + 8687TIP3 OH248619 2.169 6.085 8.188 -0.0213 0.1032 -0.0222 + 8687TIP3 H148620 2.242 6.141 8.213 -0.4875 0.3950 0.7091 + 8687TIP3 H248621 2.210 6.008 8.150 0.6412 0.9916 -1.2105 + 8688TIP3 OH248622 2.747 0.977 1.954 -0.2881 -0.4680 -0.2295 + 8688TIP3 H148623 2.671 1.016 1.911 0.6644 0.4526 -1.1504 + 8688TIP3 H248624 2.817 0.983 1.888 0.6733 -0.9874 0.7100 + 8689TIP3 OH248625 2.173 5.927 1.100 -0.3638 0.0961 0.1808 + 8689TIP3 H148626 2.120 5.965 1.170 -0.5932 -0.9156 0.5766 + 8689TIP3 H248627 2.114 5.922 1.025 -0.8344 -0.9398 0.5936 + 8690TIP3 OH248628 2.500 3.005 7.877 0.2683 -0.0325 0.2509 + 8690TIP3 H148629 2.519 3.063 7.951 2.2181 0.1451 -0.3436 + 8690TIP3 H248630 2.581 2.956 7.864 -0.3806 -0.7749 -1.1449 + 8691TIP3 OH248631 7.363 3.408 9.604 0.0066 -0.3445 0.3682 + 8691TIP3 H148632 7.456 3.424 9.588 -0.0101 -1.2483 -0.7930 + 8691TIP3 H248633 7.319 3.487 9.573 0.2983 -0.4713 -0.4000 + 8692TIP3 OH248634 3.224 5.199 6.700 -0.4923 -0.9513 0.4109 + 8692TIP3 H148635 3.189 5.282 6.733 0.2812 -0.4309 -0.0436 + 8692TIP3 H248636 3.162 5.172 6.632 1.1344 1.2292 -2.1593 + 8693TIP3 OH248637 5.009 6.163 7.598 -0.6583 0.6437 -1.1070 + 8693TIP3 H148638 5.012 6.258 7.588 -1.0022 0.5342 -2.3569 + 8693TIP3 H248639 5.032 6.129 7.512 -1.5737 -0.4002 -0.9547 + 8694TIP3 OH248640 3.216 5.137 9.388 0.2377 0.6843 -0.7525 + 8694TIP3 H148641 3.223 5.065 9.326 -0.4893 2.1117 -2.6193 + 8694TIP3 H248642 3.127 5.170 9.377 -0.2088 0.5071 1.7046 + 8695TIP3 OH248643 3.088 2.657 7.271 0.0505 -0.2958 0.0866 + 8695TIP3 H148644 3.098 2.616 7.185 -0.4660 -1.4071 0.5396 + 8695TIP3 H248645 3.170 2.706 7.284 -0.3146 0.8377 -1.4991 + 8696TIP3 OH248646 6.276 5.573 9.295 -0.1683 0.7779 0.1913 + 8696TIP3 H148647 6.275 5.650 9.238 2.0287 -0.6558 -2.0005 + 8696TIP3 H248648 6.254 5.500 9.237 1.3519 -0.6693 1.3164 + 8697TIP3 OH248649 2.841 6.364 9.680 0.3577 -0.0357 -0.3685 + 8697TIP3 H148650 2.856 6.360 9.586 0.8015 -0.3553 -0.2843 + 8697TIP3 H248651 2.826 6.457 9.698 2.1145 0.3036 -0.4726 + 8698TIP3 OH248652 1.932 2.178 1.680 -0.1068 0.5026 0.1951 + 8698TIP3 H148653 1.948 2.194 1.773 0.5271 -0.5772 0.2830 + 8698TIP3 H248654 2.009 2.129 1.650 -1.1260 -0.7653 -0.4626 + 8699TIP3 OH248655 2.259 3.071 9.178 0.6595 0.3225 -0.5083 + 8699TIP3 H148656 2.336 3.022 9.147 0.3496 0.2410 -1.1666 + 8699TIP3 H248657 2.194 3.058 9.109 -0.1424 -0.0752 0.3084 + 8700TIP3 OH248658 5.189 3.925 8.693 0.4805 0.3739 0.5094 + 8700TIP3 H148659 5.283 3.912 8.680 0.2667 0.0959 -0.9911 + 8700TIP3 H248660 5.182 3.975 8.773 1.9213 0.5088 0.5724 + 8701TIP3 OH248661 1.114 4.629 1.744 0.2481 0.5296 0.4303 + 8701TIP3 H148662 1.202 4.637 1.781 0.3995 -1.7021 0.6889 + 8701TIP3 H248663 1.073 4.559 1.795 -0.1273 -1.4958 -2.4427 + 8702TIP3 OH248664 1.372 2.041 8.446 -0.1430 0.1546 -0.4419 + 8702TIP3 H148665 1.295 2.067 8.496 -1.8543 -2.1343 -1.7017 + 8702TIP3 H248666 1.414 1.974 8.501 0.1828 0.4021 -0.3835 + 8703TIP3 OH248667 1.575 6.572 1.307 -0.3015 -0.1660 0.3939 + 8703TIP3 H148668 1.558 6.665 1.296 -0.6355 -0.3021 -0.3631 + 8703TIP3 H248669 1.599 6.542 1.219 -0.7638 -0.9002 0.5118 + 8704TIP3 OH248670 5.538 2.484 9.371 -0.0540 0.7009 0.5825 + 8704TIP3 H148671 5.455 2.503 9.327 -0.1586 2.0034 1.3015 + 8704TIP3 H248672 5.519 2.493 9.464 0.7971 0.5835 0.7781 + 8705TIP3 OH248673 5.806 4.381 9.419 0.3511 -0.5078 0.2878 + 8705TIP3 H148674 5.759 4.449 9.468 0.3166 -0.5580 0.3238 + 8705TIP3 H248675 5.836 4.319 9.485 0.6950 -0.3392 0.2930 + 8706TIP3 OH248676 2.604 4.259 0.024 -0.2027 -0.2305 0.1381 + 8706TIP3 H148677 2.670 4.218 0.080 0.5624 -0.3785 -0.8459 + 8706TIP3 H248678 2.650 4.278 -0.058 -0.8522 1.4905 0.1289 + 8707TIP3 OH248679 2.446 7.012 0.426 -0.4323 0.8540 -0.4533 + 8707TIP3 H148680 2.413 6.987 0.340 -1.0094 0.7320 -0.2026 + 8707TIP3 H248681 2.402 7.095 0.445 0.8500 1.6706 -0.9293 + 8708TIP3 OH248682 5.254 6.379 7.554 0.1571 -0.1847 0.5760 + 8708TIP3 H148683 5.324 6.386 7.488 0.7763 -1.4711 1.0677 + 8708TIP3 H248684 5.182 6.430 7.517 1.5114 1.6246 0.2848 + 8709TIP3 OH248685 1.423 6.741 1.536 0.5481 -0.4306 0.9519 + 8709TIP3 H148686 1.400 6.779 1.621 0.7415 -1.9227 1.6995 + 8709TIP3 H248687 1.452 6.652 1.556 -0.6113 -1.2621 -0.8043 + 8710TIP3 OH248688 0.714 1.824 9.760 0.7574 -0.2122 -0.8608 + 8710TIP3 H148689 0.658 1.893 9.795 -0.8653 -0.9336 -1.9119 + 8710TIP3 H248690 0.783 1.813 9.826 -0.5150 0.4728 0.6504 + 8711TIP3 OH248691 0.877 0.893 9.487 -0.2396 -0.6387 0.3029 + 8711TIP3 H148692 0.853 0.985 9.478 1.6408 -0.0628 0.7757 + 8711TIP3 H248693 0.851 0.853 9.404 -2.0742 0.0416 0.4986 + 8712TIP3 OH248694 2.873 0.767 1.102 0.0577 -0.4072 -0.0996 + 8712TIP3 H148695 2.791 0.730 1.070 -0.1278 -0.1439 0.0628 + 8712TIP3 H248696 2.899 0.710 1.175 -0.9837 0.5957 1.0965 + 8713TIP3 OH248697 7.529 2.798 8.783 -0.2606 0.0345 -0.3766 + 8713TIP3 H148698 7.519 2.892 8.766 -0.1148 0.2946 0.9085 + 8713TIP3 H248699 7.543 2.760 8.696 -0.2111 1.2110 -0.9083 + 8714TIP3 OH248700 1.090 7.287 7.151 0.1774 -0.4682 0.5236 + 8714TIP3 H148701 1.120 7.230 7.080 -2.0874 -0.0507 -0.8811 + 8714TIP3 H248702 1.001 7.311 7.126 -0.4938 0.1943 3.2558 + 8715TIP3 OH248703 3.424 1.132 2.095 0.9382 0.9276 0.0939 + 8715TIP3 H148704 3.407 1.044 2.129 -2.0251 1.0314 -0.7859 + 8715TIP3 H248705 3.493 1.167 2.151 1.9425 -1.7927 0.7014 + 8716TIP3 OH248706 4.704 7.360 0.970 0.2399 -0.5030 0.2391 + 8716TIP3 H148707 4.620 7.318 0.990 -1.1803 1.3517 -1.3279 + 8716TIP3 H248708 4.739 7.309 0.896 -0.9768 0.3505 -0.9917 + 8717TIP3 OH248709 6.166 0.482 9.575 0.3866 0.6726 -0.1726 + 8717TIP3 H148710 6.103 0.452 9.640 -0.5838 0.6009 -1.1112 + 8717TIP3 H248711 6.175 0.576 9.592 -1.1342 0.9894 -0.9435 + 8718TIP3 OH248712 2.447 6.271 1.631 -0.2898 -0.3118 0.4091 + 8718TIP3 H148713 2.452 6.351 1.683 -0.6686 -0.6220 0.9333 + 8718TIP3 H248714 2.455 6.300 1.541 2.6288 0.0299 0.6822 + 8719TIP3 OH248715 2.717 4.708 9.561 0.2989 0.0646 0.1689 + 8719TIP3 H148716 2.673 4.743 9.638 -0.2805 0.1481 -0.1884 + 8719TIP3 H248717 2.792 4.766 9.547 1.7614 -1.2917 1.9997 + 8720TIP3 OH248718 4.728 3.250 9.996 0.3689 -0.1665 -0.4809 + 8720TIP3 H148719 4.662 3.318 9.981 0.4321 0.3170 1.2100 + 8720TIP3 H248720 4.678 3.169 10.002 -0.0722 0.1669 0.5631 + 8721TIP3 OH248721 2.804 5.868 9.796 -0.5118 -0.3640 0.8685 + 8721TIP3 H148722 2.782 5.922 9.721 0.5683 0.1985 0.9272 + 8721TIP3 H248723 2.806 5.778 9.762 -0.1615 -0.1269 0.2544 + 8722TIP3 OH248724 3.200 1.444 1.781 0.1630 0.3094 -0.0365 + 8722TIP3 H148725 3.132 1.483 1.728 -0.3605 -0.9616 -0.3351 + 8722TIP3 H248726 3.260 1.403 1.718 0.3303 0.0413 0.2918 + 8723TIP3 OH248727 6.311 4.495 2.658 0.0997 -0.1142 0.1760 + 8723TIP3 H148728 6.358 4.414 2.674 0.3036 0.3037 2.0500 + 8723TIP3 H248729 6.370 4.547 2.604 2.1463 0.5848 2.8410 + 8724TIP3 OH248730 3.409 6.046 2.048 -0.4810 0.1136 0.2472 + 8724TIP3 H148731 3.421 5.958 2.013 0.2547 -0.3222 1.5280 + 8724TIP3 H248732 3.497 6.083 2.051 -0.7445 0.7586 0.0551 + 8725TIP3 OH248733 6.940 5.712 2.182 0.0467 -0.1464 0.2017 + 8725TIP3 H148734 7.030 5.741 2.192 -0.0894 0.0952 0.7613 + 8725TIP3 H248735 6.934 5.683 2.091 0.8896 -0.9091 0.3792 + 8726TIP3 OH248736 4.763 1.191 2.589 1.1466 0.2491 0.3017 + 8726TIP3 H148737 4.727 1.227 2.670 2.3386 -2.0188 1.9557 + 8726TIP3 H248738 4.758 1.096 2.601 2.0176 -0.1510 -2.0140 + 8727TIP3 OH248739 1.991 1.417 1.836 -0.4149 -0.5850 0.3931 + 8727TIP3 H148740 1.950 1.368 1.765 0.9347 1.3114 -1.8609 + 8727TIP3 H248741 1.938 1.497 1.844 0.4908 0.0577 0.2027 + 8728TIP3 OH248742 3.129 6.666 7.865 -0.0698 -0.2864 1.2000 + 8728TIP3 H148743 3.180 6.590 7.893 0.2533 0.2793 2.2070 + 8728TIP3 H248744 3.157 6.683 7.775 0.2245 -1.0478 1.1474 + 8729TIP3 OH248745 5.323 0.504 7.598 -0.0049 0.3594 1.0078 + 8729TIP3 H148746 5.314 0.409 7.605 0.5868 0.3214 1.2575 + 8729TIP3 H248747 5.237 0.533 7.567 0.4027 -0.4543 -1.0613 + 8730TIP3 OH248748 7.096 5.174 3.024 0.3517 -0.0444 0.2886 + 8730TIP3 H148749 7.177 5.214 2.994 0.4194 0.3532 0.9950 + 8730TIP3 H248750 7.091 5.091 2.975 2.5131 -1.3591 2.1080 + 8731TIP3 OH248751 7.448 7.198 7.563 -0.4586 -0.3537 -0.4270 + 8731TIP3 H148752 7.375 7.193 7.625 -0.2018 1.4648 0.0756 + 8731TIP3 H248753 7.496 7.276 7.589 1.6675 -1.4635 -0.7740 + 8732TIP3 OH248754 2.173 3.547 1.449 0.6990 0.0877 -0.6473 + 8732TIP3 H148755 2.100 3.490 1.476 0.7970 0.0973 -0.3561 + 8732TIP3 H248756 2.232 3.548 1.525 0.6934 0.5882 -0.6448 + 8733TIP3 OH248757 4.382 6.275 0.907 0.1403 0.0405 0.3789 + 8733TIP3 H148758 4.347 6.204 0.962 0.9820 -0.3584 0.4038 + 8733TIP3 H248759 4.316 6.285 0.838 0.5194 -1.5211 -0.2599 + 8734TIP3 OH248760 2.083 6.622 8.343 -0.0529 0.5205 0.3742 + 8734TIP3 H148761 1.999 6.659 8.371 -0.9422 -0.7524 -0.5283 + 8734TIP3 H248762 2.133 6.611 8.425 -0.6168 1.5691 0.8850 + 8735TIP3 OH248763 4.542 5.833 9.844 -0.6375 -0.4362 0.4034 + 8735TIP3 H148764 4.467 5.853 9.900 -1.4081 0.7616 -1.0085 + 8735TIP3 H248765 4.509 5.767 9.783 -0.9206 0.8764 -0.9173 + 8736TIP3 OH248766 3.142 0.242 0.734 0.4218 -0.4165 0.0083 + 8736TIP3 H148767 3.178 0.199 0.657 1.1110 0.3319 -0.0958 + 8736TIP3 H248768 3.049 0.217 0.733 0.2618 0.1216 -1.4476 + 8737TIP3 OH248769 6.480 3.977 9.889 -0.0259 -0.3011 0.9985 + 8737TIP3 H148770 6.535 4.041 9.842 -0.8908 -0.4862 -0.3269 + 8737TIP3 H248771 6.510 3.892 9.856 -1.0767 -0.4029 0.2709 + 8738TIP3 OH248772 0.385 1.849 10.052 0.2231 0.1846 -0.8453 + 8738TIP3 H148773 0.469 1.891 10.070 0.4832 -0.3767 -0.7313 + 8738TIP3 H248774 0.370 1.865 9.959 0.2953 0.5678 -0.7930 + 8739TIP3 OH248775 6.359 7.367 0.614 0.4055 0.7608 -0.1056 + 8739TIP3 H148776 6.311 7.309 0.673 1.6756 0.2828 0.4735 + 8739TIP3 H248777 6.300 7.377 0.539 -0.5287 0.0428 0.5022 + 8740TIP3 OH248778 1.093 2.215 6.707 0.1952 0.4426 0.4023 + 8740TIP3 H148779 1.175 2.243 6.747 0.5449 -1.0901 0.8262 + 8740TIP3 H248780 1.073 2.132 6.750 -1.1671 0.3945 -0.2730 + 8741TIP3 OH248781 7.217 4.161 0.949 0.7141 0.0275 -0.2617 + 8741TIP3 H148782 7.301 4.118 0.967 1.2823 1.8618 2.1277 + 8741TIP3 H248783 7.239 4.232 0.889 0.4198 -0.7940 -1.3771 + 8742TIP3 OH248784 4.575 3.256 9.703 0.1110 0.5573 0.7546 + 8742TIP3 H148785 4.618 3.178 9.668 -0.8518 -0.2242 1.2587 + 8742TIP3 H248786 4.506 3.221 9.760 -0.0130 1.7864 1.3754 + 8743TIP3 OH248787 5.853 0.289 8.744 0.3634 -0.8979 -0.1537 + 8743TIP3 H148788 5.937 0.303 8.788 -0.2515 1.6354 0.3771 + 8743TIP3 H248789 5.788 0.309 8.811 -0.6029 2.5727 -1.8693 + 8744TIP3 OH248790 4.445 5.056 7.359 0.0852 -0.4458 0.7162 + 8744TIP3 H148791 4.400 4.988 7.408 -1.0475 -1.1144 -1.1385 + 8744TIP3 H248792 4.409 5.051 7.270 2.2356 0.4718 -0.3163 + 8745TIP3 OH248793 2.175 0.286 1.615 0.3439 -0.6568 -0.3261 + 8745TIP3 H148794 2.213 0.234 1.686 -0.5212 -0.7943 0.0486 + 8745TIP3 H248795 2.122 0.224 1.566 -0.9553 -0.0756 0.3131 + 8746TIP3 OH248796 1.259 2.668 8.985 -0.4989 -0.2312 -0.2930 + 8746TIP3 H148797 1.338 2.699 9.029 -0.5771 0.3742 -0.5674 + 8746TIP3 H248798 1.187 2.711 9.031 -0.9109 -2.7822 1.6944 + 8747TIP3 OH248799 7.342 3.537 0.310 -0.0536 0.3415 0.0430 + 8747TIP3 H148800 7.384 3.562 0.228 -0.6481 -0.1241 -0.4036 + 8747TIP3 H248801 7.327 3.443 0.302 0.6265 0.1222 1.0229 + 8748TIP3 OH248802 2.924 6.535 0.946 -0.1211 -0.5426 0.2245 + 8748TIP3 H148803 3.006 6.554 0.900 -0.3128 0.1707 0.1576 + 8748TIP3 H248804 2.856 6.566 0.886 -0.3873 0.1472 0.8601 + 8749TIP3 OH248805 1.729 5.434 7.062 -0.5926 0.4139 0.1794 + 8749TIP3 H148806 1.766 5.464 6.979 0.4564 0.0398 0.4994 + 8749TIP3 H248807 1.649 5.388 7.037 0.7947 -1.5978 -0.8764 + 8750TIP3 OH248808 3.076 3.796 8.804 0.0066 0.1759 -0.4883 + 8750TIP3 H148809 2.987 3.827 8.791 -0.3358 -0.5062 0.1656 + 8750TIP3 H248810 3.071 3.701 8.789 0.2754 -0.1271 1.1224 + 8751TIP3 OH248811 7.041 5.364 1.964 0.1534 -0.9412 -0.3828 + 8751TIP3 H148812 7.047 5.398 1.875 0.2285 -0.6187 -0.2551 + 8751TIP3 H248813 7.054 5.440 2.020 -2.2084 -0.6855 -0.0864 + 8752TIP3 OH248814 2.354 1.541 7.908 0.0533 -0.7314 0.6933 + 8752TIP3 H148815 2.319 1.466 7.860 0.1654 -0.4442 0.1631 + 8752TIP3 H248816 2.427 1.572 7.855 0.1357 -0.3712 1.0136 + 8753TIP3 OH248817 4.086 2.416 2.632 0.1071 1.0879 0.1957 + 8753TIP3 H148818 4.112 2.441 2.720 -1.1756 -0.8683 1.2102 + 8753TIP3 H248819 4.065 2.322 2.639 -0.9572 1.1077 -1.9424 + 8754TIP3 OH248820 0.347 6.313 2.451 0.2148 -0.1342 -0.3323 + 8754TIP3 H148821 0.379 6.255 2.519 0.8907 0.9396 0.2996 + 8754TIP3 H248822 0.253 6.322 2.468 0.6058 1.2248 1.3410 + 8755TIP3 OH248823 2.466 2.110 1.748 -0.2636 0.5285 0.3225 + 8755TIP3 H148824 2.501 2.145 1.830 -1.2376 2.4591 -0.0157 + 8755TIP3 H248825 2.373 2.096 1.766 -0.0924 -1.0763 0.1352 + 8756TIP3 OH248826 1.763 3.875 8.510 -0.0239 0.2011 -0.5184 + 8756TIP3 H148827 1.769 3.779 8.504 -0.7376 0.0114 1.0618 + 8756TIP3 H248828 1.848 3.902 8.543 0.0376 0.0632 -0.5602 + 8757TIP3 OH248829 2.294 7.103 7.455 0.1347 -0.3313 -0.4304 + 8757TIP3 H148830 2.236 7.149 7.515 -0.9972 0.0560 -1.7632 + 8757TIP3 H248831 2.379 7.145 7.467 -0.1750 0.0202 0.5911 + 8758TIP3 OH248832 7.424 0.209 9.002 0.6729 -0.0446 -0.2605 + 8758TIP3 H148833 7.396 0.118 9.005 -1.6831 0.6100 0.0088 + 8758TIP3 H248834 7.460 0.221 8.914 -0.9025 -0.7727 -1.0517 + 8759TIP3 OH248835 1.159 5.829 0.463 0.1634 -0.9200 -0.1003 + 8759TIP3 H148836 1.089 5.888 0.435 0.9084 0.1957 0.3009 + 8759TIP3 H248837 1.139 5.811 0.555 1.1925 0.6566 0.4808 + 8760TIP3 OH248838 5.554 4.635 7.278 -0.0996 -0.0548 -0.0584 + 8760TIP3 H148839 5.631 4.589 7.243 0.6039 1.7699 -1.0770 + 8760TIP3 H248840 5.582 4.726 7.285 -2.4473 0.8839 -1.4454 + 8761TIP3 OH248841 1.619 5.410 7.574 -0.2410 0.6854 -0.1710 + 8761TIP3 H148842 1.565 5.351 7.523 1.1479 0.1929 -1.1492 + 8761TIP3 H248843 1.656 5.470 7.510 -1.0845 2.2243 0.7164 + 8762TIP3 OH248844 4.822 3.107 7.738 1.1657 -0.0143 -0.1280 + 8762TIP3 H148845 4.731 3.078 7.750 0.6656 1.5059 -0.1302 + 8762TIP3 H248846 4.871 3.054 7.801 0.2174 -0.5014 0.2323 + 8763TIP3 OH248847 1.350 7.459 9.865 -0.0070 -0.0291 0.0064 + 8763TIP3 H148848 1.411 7.508 9.810 1.0267 0.9513 1.9042 + 8763TIP3 H248849 1.279 7.520 9.882 -0.7428 -0.6186 -0.8978 + 8764TIP3 OH248850 1.438 6.004 1.573 -0.1870 0.0025 0.5704 + 8764TIP3 H148851 1.484 5.941 1.518 -2.2083 -4.0277 2.9972 + 8764TIP3 H248852 1.456 5.975 1.663 -3.1583 1.4085 1.7543 + 8765TIP3 OH248853 4.062 6.776 7.439 0.1659 -0.4202 -0.0673 + 8765TIP3 H148854 3.988 6.832 7.458 -4.2226 -4.9323 -1.6600 + 8765TIP3 H248855 4.076 6.785 7.344 -1.3866 -2.5763 -0.5747 + 8766TIP3 OH248856 2.495 6.495 10.080 -0.3305 -0.0228 0.3317 + 8766TIP3 H148857 2.454 6.421 10.036 0.8287 -0.9087 0.7023 + 8766TIP3 H248858 2.429 6.526 10.142 -0.5767 -1.2098 0.6848 + 8767TIP3 OH248859 3.964 4.764 6.967 -0.7491 0.4219 0.6210 + 8767TIP3 H148860 3.976 4.834 7.031 0.3541 1.2610 -0.4547 + 8767TIP3 H248861 3.869 4.751 6.963 -1.0298 2.3174 0.3924 + 8768TIP3 OH248862 5.705 2.548 8.437 0.2176 0.4858 0.1629 + 8768TIP3 H148863 5.703 2.543 8.342 0.1303 -0.5367 0.2125 + 8768TIP3 H248864 5.791 2.512 8.461 -0.7480 -1.7308 0.5768 + 8769TIP3 OH248865 4.086 2.363 1.096 0.2839 -0.3339 0.2985 + 8769TIP3 H148866 3.996 2.381 1.122 0.2733 1.1023 -0.6454 + 8769TIP3 H248867 4.117 2.445 1.058 1.1807 -1.5051 -1.6427 + 8770TIP3 OH248868 1.308 5.185 6.642 -0.5133 -0.1130 -0.1380 + 8770TIP3 H148869 1.403 5.202 6.639 -0.3101 -0.7185 1.6915 + 8770TIP3 H248870 1.271 5.264 6.680 -0.5141 -0.5515 0.8036 + 8771TIP3 OH248871 2.579 3.108 0.190 0.0342 0.2412 0.0073 + 8771TIP3 H148872 2.551 3.033 0.243 0.7584 -0.3577 -0.4289 + 8771TIP3 H248873 2.643 3.153 0.245 0.4014 -0.0847 -0.1462 + 8772TIP3 OH248874 2.250 3.559 2.188 -0.3938 0.3495 0.7215 + 8772TIP3 H148875 2.324 3.562 2.127 -1.3119 -0.2994 -0.4581 + 8772TIP3 H248876 2.212 3.647 2.183 -0.9581 0.0687 -0.3095 + 8773TIP3 OH248877 1.359 4.692 7.769 0.0503 -1.0198 0.5666 + 8773TIP3 H148878 1.391 4.713 7.681 -0.1399 -0.7921 0.5511 + 8773TIP3 H248879 1.265 4.682 7.759 0.0391 -1.0823 0.7302 + 8774TIP3 OH248880 2.767 1.636 2.727 0.3155 -0.0380 0.0845 + 8774TIP3 H148881 2.724 1.720 2.742 -0.6980 -0.5841 0.3727 + 8774TIP3 H248882 2.714 1.594 2.659 1.1150 -0.2377 -0.4286 + 8775TIP3 OH248883 6.076 0.325 0.593 -0.0942 0.6193 -0.4495 + 8775TIP3 H148884 6.162 0.340 0.554 0.7410 -1.5518 0.3672 + 8775TIP3 H248885 6.064 0.398 0.654 1.4953 0.6306 -0.0897 + 8776TIP3 OH248886 0.260 6.039 8.757 -0.1999 0.2366 -0.8555 + 8776TIP3 H148887 0.201 6.056 8.831 1.6946 -3.4829 1.8985 + 8776TIP3 H248888 0.335 6.097 8.772 0.2955 -0.6794 0.4677 + 8777TIP3 OH248889 7.133 2.023 7.230 0.2987 1.1438 -0.5355 + 8777TIP3 H148890 7.149 2.105 7.276 0.0822 0.1792 1.3767 + 8777TIP3 H248891 7.213 2.006 7.181 1.6469 0.9224 1.6186 + 8778TIP3 OH248892 6.719 6.596 8.926 -0.2093 0.2682 0.3975 + 8778TIP3 H148893 6.770 6.577 9.004 1.9463 -4.0804 -1.6968 + 8778TIP3 H248894 6.780 6.645 8.870 -0.4112 0.1319 0.0586 + 8779TIP3 OH248895 6.355 5.518 8.905 0.3783 -0.1870 0.3318 + 8779TIP3 H148896 6.337 5.608 8.931 -0.6835 -0.5534 0.9551 + 8779TIP3 H248897 6.337 5.466 8.984 -4.4525 -1.5163 -1.3157 + 8780TIP3 OH248898 3.621 7.518 0.743 -0.8334 -0.6606 -0.0209 + 8780TIP3 H148899 3.537 7.500 0.701 -0.1030 -0.6532 -1.5571 + 8780TIP3 H248900 3.635 7.444 0.802 -2.3131 -0.2070 0.9838 + 8781TIP3 OH248901 1.730 2.727 1.043 -0.1484 0.0706 0.0131 + 8781TIP3 H148902 1.816 2.768 1.047 0.2908 -0.8905 0.8423 + 8781TIP3 H248903 1.684 2.774 0.973 0.7141 1.2081 0.1768 + 8782TIP3 OH248904 4.544 5.391 8.303 -0.0175 0.3750 -0.2530 + 8782TIP3 H148905 4.526 5.443 8.382 -1.6785 -0.8736 0.2549 + 8782TIP3 H248906 4.476 5.324 8.303 1.0491 -0.7737 -1.7922 + 8783TIP3 OH248907 1.809 4.980 3.045 0.0502 -0.4614 -0.5812 + 8783TIP3 H148908 1.871 4.982 3.118 1.5761 -1.5246 -1.7986 + 8783TIP3 H248909 1.736 5.036 3.074 1.6361 0.9833 0.8055 + 8784TIP3 OH248910 0.258 0.108 9.459 0.1298 0.8033 0.0177 + 8784TIP3 H148911 0.242 0.014 9.453 1.5991 0.4517 1.0050 + 8784TIP3 H248912 0.184 0.149 9.414 0.4053 -0.8644 -2.0596 + 8785TIP3 OH248913 2.534 1.475 1.255 0.0476 -0.4212 0.8460 + 8785TIP3 H148914 2.597 1.545 1.236 -1.5073 0.9669 0.6375 + 8785TIP3 H248915 2.566 1.438 1.337 1.3897 -0.0576 0.5269 + 8786TIP3 OH248916 3.857 5.724 7.463 -0.7763 -0.0313 -0.5432 + 8786TIP3 H148917 3.812 5.642 7.483 -1.0700 0.0129 -0.9946 + 8786TIP3 H248918 3.922 5.700 7.397 0.7505 -0.3327 1.0118 + 8787TIP3 OH248919 1.136 5.687 7.192 -0.0678 0.4211 -0.1113 + 8787TIP3 H148920 1.211 5.746 7.184 -0.2322 0.6001 -0.3432 + 8787TIP3 H248921 1.061 5.739 7.162 -0.0815 -0.1841 -1.1820 + 8788TIP3 OH248922 1.173 6.121 8.020 0.5069 -0.4245 -0.6263 + 8788TIP3 H148923 1.258 6.141 8.058 0.3402 0.8687 -0.8949 + 8788TIP3 H248924 1.142 6.204 7.983 -1.2045 -0.6857 0.1110 + 8789TIP3 OH248925 3.747 5.913 1.076 -0.0765 -0.3594 -0.0032 + 8789TIP3 H148926 3.668 5.932 1.126 -0.2616 -0.8192 -0.1131 + 8789TIP3 H248927 3.818 5.951 1.127 -0.1938 -1.3572 0.9246 + 8790TIP3 OH248928 1.799 6.349 1.180 -0.5167 -0.5580 -0.1996 + 8790TIP3 H148929 1.820 6.442 1.186 2.0502 -1.1551 2.1404 + 8790TIP3 H248930 1.854 6.317 1.108 1.6757 -0.8722 1.5142 + 8791TIP3 OH248931 3.033 6.874 0.432 0.6156 0.1366 -0.5027 + 8791TIP3 H148932 3.071 6.790 0.406 -0.5792 0.0136 -1.9495 + 8791TIP3 H248933 2.958 6.851 0.486 -1.0243 0.1220 -2.6442 + 8792TIP3 OH248934 6.120 1.768 0.878 -0.6503 -0.0102 -0.3834 + 8792TIP3 H148935 6.042 1.778 0.932 -1.3398 -2.9244 -0.6526 + 8792TIP3 H248936 6.109 1.833 0.808 -2.0582 0.6858 0.4429 + 8793TIP3 OH248937 3.935 3.633 1.890 -0.5509 0.3241 -0.2249 + 8793TIP3 H148938 3.937 3.710 1.947 -0.1824 0.0104 0.1959 + 8793TIP3 H248939 4.026 3.621 1.862 -0.6045 0.0350 -0.2799 + 8794TIP3 OH248940 5.203 1.085 7.995 0.0460 0.2453 0.3664 + 8794TIP3 H148941 5.183 1.178 7.996 0.4558 0.3418 -0.1427 + 8794TIP3 H248942 5.117 1.042 7.992 -0.1317 0.6255 -0.0937 + 8795TIP3 OH248943 4.325 0.336 2.822 0.2063 -0.1186 -0.1670 + 8795TIP3 H148944 4.375 0.402 2.775 -1.0313 -0.3939 -1.9934 + 8795TIP3 H248945 4.249 0.318 2.765 -0.5013 -1.6942 1.1755 + 8796TIP3 OH248946 6.590 3.064 7.707 -0.4935 0.1841 -0.4113 + 8796TIP3 H148947 6.500 3.078 7.677 -0.6986 -0.1962 0.0152 + 8796TIP3 H248948 6.581 3.034 7.798 -0.1095 -2.5980 -1.1952 + 8797TIP3 OH248949 3.542 6.023 1.234 0.0794 0.2401 -0.5158 + 8797TIP3 H148950 3.496 6.107 1.243 0.0718 0.0743 1.4051 + 8797TIP3 H248951 3.485 5.960 1.278 0.4082 -0.6661 -1.3575 + 8798TIP3 OH248952 0.604 7.064 2.591 0.2197 0.9969 -0.0197 + 8798TIP3 H148953 0.692 7.088 2.618 -0.3070 1.9795 0.8940 + 8798TIP3 H248954 0.576 6.998 2.655 0.5033 0.2055 -0.6843 + 8799TIP3 OH248955 0.380 2.518 2.296 0.3284 0.1132 -0.8615 + 8799TIP3 H148956 0.374 2.452 2.228 -1.5228 -2.2915 1.4262 + 8799TIP3 H248957 0.474 2.535 2.306 0.9668 -2.9792 -0.8570 + 8800TIP3 OH248958 4.731 6.751 1.802 -0.0543 0.1450 0.2250 + 8800TIP3 H148959 4.805 6.691 1.796 0.9761 1.4080 0.0687 + 8800TIP3 H248960 4.770 6.837 1.814 -1.5184 0.5971 2.4674 + 8801TIP3 OH248961 4.895 1.335 1.519 -0.1030 -0.0058 0.3636 + 8801TIP3 H148962 4.824 1.275 1.541 -2.5902 2.4542 -0.3701 + 8801TIP3 H248963 4.942 1.291 1.448 -1.3761 -1.3649 0.3102 + 8802TIP3 OH248964 2.373 6.015 7.778 -0.3710 -0.3046 0.3283 + 8802TIP3 H148965 2.280 6.004 7.759 -0.1543 1.7538 -2.3370 + 8802TIP3 H248966 2.417 5.951 7.722 -0.1115 -0.0724 0.2629 + 8803TIP3 OH248967 2.269 2.137 0.799 0.5310 -0.6056 0.1369 + 8803TIP3 H148968 2.307 2.068 0.855 -0.2858 -1.9870 -0.9469 + 8803TIP3 H248969 2.288 2.108 0.710 1.9244 1.6355 -0.3769 + 8804TIP3 OH248970 1.981 3.172 2.132 0.2617 -0.5037 -0.0569 + 8804TIP3 H148971 2.064 3.219 2.125 -0.6368 1.3346 0.9419 + 8804TIP3 H248972 1.918 3.238 2.162 -1.2306 -2.2113 0.7622 + 8805TIP3 OH248973 6.607 2.786 1.643 -1.0487 0.0990 0.1021 + 8805TIP3 H148974 6.581 2.716 1.583 -2.0503 -0.0764 0.7254 + 8805TIP3 H248975 6.623 2.742 1.726 -0.6187 0.4757 0.2234 + 8806TIP3 OH248976 0.062 5.806 1.718 0.0535 0.2575 0.0790 + 8806TIP3 H148977 0.045 5.893 1.682 0.1057 0.3657 0.3179 + 8806TIP3 H248978 0.063 5.748 1.641 1.1044 0.6330 -0.2042 + 8807TIP3 OH248979 3.745 0.823 8.539 0.2688 -0.3330 -0.5011 + 8807TIP3 H148980 3.746 0.811 8.444 -2.4162 -2.1309 -0.4019 + 8807TIP3 H248981 3.798 0.751 8.572 0.4018 -0.2788 -0.5939 + 8808TIP3 OH248982 3.575 1.355 7.715 0.4351 0.2597 -0.3314 + 8808TIP3 H148983 3.626 1.353 7.796 -0.4675 -2.1643 0.2624 + 8808TIP3 H248984 3.636 1.324 7.648 0.6847 0.6185 -0.2761 + 8809TIP3 OH248985 6.718 4.989 2.668 0.7340 0.1917 -0.0761 + 8809TIP3 H148986 6.625 4.966 2.680 0.6175 -0.5484 -2.0385 + 8809TIP3 H248987 6.765 4.923 2.719 0.2133 -0.3744 -0.3179 + 8810TIP3 OH248988 2.113 6.959 8.850 0.1920 -0.7238 0.1114 + 8810TIP3 H148989 2.195 6.967 8.898 -0.3555 -0.2278 0.9724 + 8810TIP3 H248990 2.091 6.866 8.855 0.2017 -0.6968 0.7248 + 8811TIP3 OH248991 2.531 3.405 2.199 -0.3152 0.4361 -0.5049 + 8811TIP3 H148992 2.582 3.450 2.267 0.8099 0.0206 -1.0522 + 8811TIP3 H248993 2.526 3.314 2.229 -2.1480 0.7735 0.3434 + 8812TIP3 OH248994 6.740 1.365 1.513 0.1343 -0.0729 0.2918 + 8812TIP3 H148995 6.731 1.311 1.435 3.1514 -1.1110 0.5013 + 8812TIP3 H248996 6.812 1.425 1.493 -1.9733 2.8204 0.7151 + 8813TIP3 OH248997 3.598 3.637 9.703 0.4496 0.0994 0.0084 + 8813TIP3 H148998 3.668 3.671 9.758 1.2458 -0.7213 -0.4808 + 8813TIP3 H248999 3.575 3.710 9.646 2.2805 -0.2035 -1.1750 + 8814TIP3 OH249000 3.489 5.060 9.636 0.0775 0.0385 -0.0927 + 8814TIP3 H149001 3.425 5.132 9.638 -1.4877 -1.2913 -0.1563 + 8814TIP3 H249002 3.564 5.096 9.589 -0.6152 1.6732 -0.0060 + 8815TIP3 OH249003 2.934 0.837 9.838 -0.0341 -0.3458 -0.1577 + 8815TIP3 H149004 2.989 0.876 9.771 -0.4141 0.7488 0.1553 + 8815TIP3 H249005 2.845 0.852 9.808 -0.2110 0.3241 0.6756 + 8816TIP3 OH249006 5.785 5.152 8.788 -0.7284 -0.2538 0.0323 + 8816TIP3 H149007 5.878 5.140 8.775 -0.5820 2.1687 -2.0061 + 8816TIP3 H249008 5.779 5.204 8.868 -0.2164 0.4102 -0.3456 + 8817TIP3 OH249009 3.543 1.166 8.417 -0.0826 -0.7163 -0.0663 + 8817TIP3 H149010 3.632 1.181 8.385 -0.3278 0.1692 -0.3686 + 8817TIP3 H249011 3.508 1.254 8.434 -1.5924 -0.8859 -1.8941 + 8818TIP3 OH249012 4.340 5.710 2.100 -0.3756 -0.1089 -0.3163 + 8818TIP3 H149013 4.280 5.756 2.041 -0.1368 0.6525 0.0190 + 8818TIP3 H249014 4.287 5.691 2.178 0.0378 1.4513 0.3975 + 8819TIP3 OH249015 2.682 4.126 9.114 0.3666 -0.0974 0.0333 + 8819TIP3 H149016 2.756 4.111 9.172 0.4463 1.0030 0.2403 + 8819TIP3 H249017 2.713 4.191 9.051 -0.0996 -0.3882 -0.5038 + 8820TIP3 OH249018 2.476 3.937 1.093 -0.2586 -0.4359 -0.2799 + 8820TIP3 H149019 2.391 3.903 1.065 0.4396 -1.8937 -0.7370 + 8820TIP3 H249020 2.513 3.978 1.015 -0.6940 0.5658 0.0241 + 8821TIP3 OH249021 0.180 4.803 9.184 -0.5280 -0.1801 -0.0820 + 8821TIP3 H149022 0.238 4.759 9.121 -0.4817 2.6912 -2.3044 + 8821TIP3 H249023 0.093 4.766 9.167 0.0891 -2.2470 1.0276 + 8822TIP3 OH249024 3.007 1.636 0.836 -0.2077 0.2594 0.4623 + 8822TIP3 H149025 3.004 1.542 0.848 -1.1922 0.2332 0.1208 + 8822TIP3 H249026 2.915 1.663 0.837 -0.2357 0.7218 -3.0575 + 8823TIP3 OH249027 6.019 2.308 1.817 -0.3684 -0.9026 -0.1185 + 8823TIP3 H149028 6.058 2.393 1.799 -2.3067 -0.2154 -1.5025 + 8823TIP3 H249029 6.040 2.290 1.908 0.5508 0.7921 0.0435 + 8824TIP3 OH249030 4.035 4.767 9.103 0.4226 0.3945 0.2888 + 8824TIP3 H149031 4.061 4.768 9.011 0.5533 -2.1404 0.2326 + 8824TIP3 H249032 4.028 4.859 9.126 0.9384 1.1161 -2.0917 + 8825TIP3 OH249033 7.387 1.447 7.299 1.0260 -0.2100 -0.1624 + 8825TIP3 H149034 7.429 1.528 7.327 0.2107 0.3949 -0.6296 + 8825TIP3 H249035 7.457 1.396 7.258 2.6467 -1.7610 4.0141 + 8826TIP3 OH249036 2.119 3.386 2.373 -0.1491 -0.0984 0.2170 + 8826TIP3 H149037 2.201 3.339 2.388 0.5421 0.8655 -0.5210 + 8826TIP3 H249038 2.139 3.451 2.306 -1.3796 0.5161 0.4133 + 8827TIP3 OH249039 0.766 1.029 1.485 -0.3789 -0.0681 -0.0357 + 8827TIP3 H149040 0.704 1.100 1.468 -0.8661 -0.5356 -0.1999 + 8827TIP3 H249041 0.844 1.052 1.433 -0.0041 1.0581 0.9731 + 8828TIP3 OH249042 5.410 6.766 8.658 0.1411 0.0277 0.4779 + 8828TIP3 H149043 5.430 6.715 8.579 -1.3431 -0.1444 0.1809 + 8828TIP3 H249044 5.435 6.708 8.731 -0.2813 -0.6043 0.1357 + 8829TIP3 OH249045 2.215 3.189 8.706 0.1596 0.5726 -0.0007 + 8829TIP3 H149046 2.252 3.272 8.678 0.3506 -0.1085 -1.9607 + 8829TIP3 H249047 2.129 3.185 8.664 -1.0255 0.9047 2.2450 + 8830TIP3 OH249048 6.426 2.977 9.528 -0.0063 0.0048 0.3693 + 8830TIP3 H149049 6.334 3.003 9.525 -0.8612 -2.6348 -2.5277 + 8830TIP3 H249050 6.474 3.056 9.504 -1.6623 1.0663 0.3782 + 8831TIP3 OH249051 0.660 4.773 9.523 0.3520 0.1311 0.4899 + 8831TIP3 H149052 0.632 4.780 9.432 0.6807 -1.0917 0.2763 + 8831TIP3 H249053 0.688 4.862 9.546 -1.2188 0.8176 -0.0883 + 8832TIP3 OH249054 1.033 5.969 7.086 -0.2559 0.0240 -0.0596 + 8832TIP3 H149055 1.092 5.988 7.013 1.0591 0.2437 1.0407 + 8832TIP3 H249056 0.950 6.008 7.059 0.1204 -0.1349 -1.5552 + 8833TIP3 OH249057 3.892 1.532 9.825 -0.8094 0.2209 0.3999 + 8833TIP3 H149058 3.852 1.614 9.853 0.2854 0.6806 0.6590 + 8833TIP3 H249059 3.820 1.469 9.825 -1.7487 1.2508 -0.1524 + 8834TIP3 OH249060 2.083 3.449 9.383 -0.3723 -0.6269 -0.1128 + 8834TIP3 H149061 2.068 3.498 9.302 -1.1703 0.2821 0.5603 + 8834TIP3 H249062 2.107 3.516 9.448 -3.2405 -0.7713 1.2807 + 8835TIP3 OH249063 4.682 4.414 8.811 -0.1551 0.1371 -0.3728 + 8835TIP3 H149064 4.610 4.353 8.824 0.1063 -0.4672 -1.5782 + 8835TIP3 H249065 4.752 4.360 8.775 0.5618 0.9040 -0.1550 + 8836TIP3 OH249066 5.067 4.771 8.385 -0.2852 -0.0089 0.1225 + 8836TIP3 H149067 4.986 4.725 8.368 -0.8656 1.7044 -2.2288 + 8836TIP3 H249068 5.134 4.723 8.336 -0.2507 -0.2541 0.4071 + 8837TIP3 OH249069 4.257 4.321 8.366 1.0508 -0.1271 -0.2434 + 8837TIP3 H149070 4.257 4.305 8.460 0.4534 -0.0455 -0.2236 + 8837TIP3 H249071 4.346 4.303 8.338 1.4042 0.4917 0.4479 + 8838TIP3 OH249072 4.511 2.404 9.675 0.6839 -0.4858 0.4433 + 8838TIP3 H149073 4.439 2.388 9.735 -0.1941 -1.7751 -0.8785 + 8838TIP3 H249074 4.498 2.340 9.605 1.9971 0.5633 -0.8133 + 8839TIP3 OH249075 0.359 2.269 8.330 0.1404 -0.3509 0.0108 + 8839TIP3 H149076 0.454 2.261 8.329 0.0431 -1.6705 -0.3670 + 8839TIP3 H249077 0.328 2.207 8.264 -0.9260 1.2580 -1.1150 + 8840TIP3 OH249078 3.861 0.108 8.417 -0.8676 -0.6559 -0.1892 + 8840TIP3 H149079 3.793 0.051 8.453 0.0827 -0.0433 2.9350 + 8840TIP3 H249080 3.939 0.052 8.413 0.0005 0.2005 2.6363 + 8841TIP3 OH249081 2.817 5.565 6.891 -0.4630 -0.3149 0.1238 + 8841TIP3 H149082 2.722 5.577 6.889 -0.2252 2.6659 1.4152 + 8841TIP3 H249083 2.851 5.636 6.837 1.0656 -0.9104 0.2628 + 8842TIP3 OH249084 1.503 5.315 6.997 0.7902 0.6402 -0.8371 + 8842TIP3 H149085 1.468 5.255 7.063 1.1979 0.8985 -0.3785 + 8842TIP3 H249086 1.500 5.266 6.916 -1.8430 1.0589 -1.0863 + 8843TIP3 OH249087 4.927 0.800 2.351 0.3950 -0.1552 0.1945 + 8843TIP3 H149088 4.977 0.850 2.416 0.6755 -0.4580 0.2131 + 8843TIP3 H249089 4.840 0.792 2.390 0.5948 -0.4397 0.5908 + 8844TIP3 OH249090 1.320 0.422 9.965 -0.2653 0.1537 0.6467 + 8844TIP3 H149091 1.259 0.394 9.896 -0.4766 -1.2282 1.3715 + 8844TIP3 H249092 1.398 0.451 9.917 -0.6156 -0.2656 -0.1914 + 8845TIP3 OH249093 1.445 1.414 7.660 0.6504 -0.0727 0.0974 + 8845TIP3 H149094 1.359 1.428 7.622 0.4315 0.8807 0.9201 + 8845TIP3 H249095 1.483 1.343 7.607 -0.4935 -0.2799 -0.4777 + 8846TIP3 OH249096 3.210 1.844 7.552 -0.7253 0.1022 -0.1909 + 8846TIP3 H149097 3.245 1.932 7.564 -1.1654 0.3170 -0.4481 + 8846TIP3 H249098 3.211 1.831 7.457 1.4623 -1.0555 -0.0748 + 8847TIP3 OH249099 3.931 6.653 9.153 -0.5237 0.3251 0.1777 + 8847TIP3 H149100 3.870 6.713 9.109 -0.5909 0.7198 0.7919 + 8847TIP3 H249101 4.006 6.649 9.095 -0.4003 1.2461 0.2584 + 8848TIP3 OH249102 3.144 4.497 1.795 -0.2467 0.3270 -0.3645 + 8848TIP3 H149103 3.206 4.429 1.769 0.0504 0.1406 0.7721 + 8848TIP3 H249104 3.187 4.542 1.869 -1.1825 0.6070 0.0238 + 8849TIP3 OH249105 2.215 1.748 9.256 -0.4938 -0.4582 0.1175 + 8849TIP3 H149106 2.226 1.674 9.197 0.7950 0.2121 -0.5354 + 8849TIP3 H249107 2.122 1.772 9.248 -0.1724 0.3060 -2.5506 + 8850TIP3 OH249108 0.913 3.254 0.708 -0.2036 0.5438 -0.1186 + 8850TIP3 H149109 0.875 3.302 0.634 0.0779 0.7122 -0.1541 + 8850TIP3 H249110 1.007 3.269 0.701 -0.2125 0.9895 0.5664 + 8851TIP3 OH249111 6.780 6.902 0.783 -1.2540 0.8821 -0.3469 + 8851TIP3 H149112 6.813 6.877 0.697 0.2656 3.4269 -0.6005 + 8851TIP3 H249113 6.859 6.921 0.835 -2.1848 1.6935 0.8325 + 8852TIP3 OH249114 6.562 3.946 8.414 -0.0515 -0.0194 -0.4789 + 8852TIP3 H149115 6.513 3.874 8.376 -0.0882 1.5068 -3.6710 + 8852TIP3 H249116 6.651 3.911 8.425 -0.2872 -0.8398 -1.0706 + 8853TIP3 OH249117 6.602 3.671 7.473 -0.6130 0.2665 -0.2060 + 8853TIP3 H149118 6.519 3.705 7.440 -0.0802 0.6726 -1.1717 + 8853TIP3 H249119 6.623 3.727 7.548 -0.6125 0.9505 -0.7087 + 8854TIP3 OH249120 1.642 1.754 0.112 0.6776 0.3950 -0.4367 + 8854TIP3 H149121 1.556 1.743 0.072 0.9168 -0.5188 -0.7347 + 8854TIP3 H249122 1.683 1.667 0.105 1.4542 0.7049 0.0879 + 8855TIP3 OH249123 5.502 0.832 8.435 -0.5288 -0.1906 0.7333 + 8855TIP3 H149124 5.585 0.809 8.394 -1.1060 -0.7496 -0.1490 + 8855TIP3 H249125 5.523 0.905 8.492 0.7312 -0.8656 1.1649 + 8856TIP3 OH249126 5.370 4.961 3.036 0.4509 -0.2431 0.2045 + 8856TIP3 H149127 5.351 4.962 3.130 -0.5346 0.5391 0.0077 + 8856TIP3 H249128 5.327 5.039 3.002 0.6761 -0.5995 -0.9328 + 8857TIP3 OH249129 2.681 3.772 6.241 0.6287 0.1179 -0.2345 + 8857TIP3 H149130 2.627 3.716 6.296 0.5704 -0.1916 -0.5996 + 8857TIP3 H249131 2.756 3.794 6.296 0.0855 0.6449 0.3151 + 8858TIP3 OH249132 1.343 0.671 0.733 -0.3885 0.2324 0.0774 + 8858TIP3 H149133 1.349 0.715 0.818 2.4557 -0.0941 0.1366 + 8858TIP3 H249134 1.314 0.583 0.754 -0.4871 0.3902 0.6311 + 8859TIP3 OH249135 3.498 5.856 0.144 0.5720 0.2858 -0.8326 + 8859TIP3 H149136 3.458 5.769 0.145 -0.1307 0.5974 -1.1166 + 8859TIP3 H249137 3.505 5.879 0.051 0.0200 0.8515 -0.7454 + 8860TIP3 OH249138 3.022 7.317 9.482 -0.2305 -0.3456 -0.3166 + 8860TIP3 H149139 2.948 7.361 9.522 0.4556 1.3557 -0.8281 + 8860TIP3 H249140 3.009 7.329 9.388 0.7660 0.1291 -0.4083 + 8861TIP3 OH249141 2.633 7.328 2.360 -0.0337 0.4976 0.1476 + 8861TIP3 H149142 2.681 7.249 2.387 -1.5926 -0.3388 0.6631 + 8861TIP3 H249143 2.663 7.396 2.420 -1.4046 -0.6755 2.3227 + 8862TIP3 OH249144 5.102 5.426 0.023 -0.2049 -0.4071 -0.8024 + 8862TIP3 H149145 5.055 5.474 0.091 -1.8076 -2.1848 -0.5660 + 8862TIP3 H249146 5.087 5.476 -0.057 -0.2106 0.4929 -0.2526 + 8863TIP3 OH249147 4.745 1.196 1.180 0.4259 0.7586 0.5963 + 8863TIP3 H149148 4.687 1.269 1.162 1.2067 1.0990 -0.6614 + 8863TIP3 H249149 4.819 1.208 1.120 -0.9074 -2.8459 -2.1480 + 8864TIP3 OH249150 5.057 6.793 7.532 0.2006 -0.1965 0.0015 + 8864TIP3 H149151 5.056 6.821 7.440 4.0079 -0.1415 -0.1765 + 8864TIP3 H249152 5.061 6.698 7.529 2.1613 -0.1527 -0.0511 + 8865TIP3 OH249153 6.686 3.112 0.061 0.6985 0.2448 -0.8471 + 8865TIP3 H149154 6.605 3.151 0.029 0.5550 1.0518 0.4136 + 8865TIP3 H249155 6.754 3.147 0.003 0.8298 3.9010 1.1562 + 8866TIP3 OH249156 6.356 2.247 10.074 0.3252 -0.4128 -0.1735 + 8866TIP3 H149157 6.360 2.151 10.077 0.7348 -0.4235 -0.9282 + 8866TIP3 H249158 6.421 2.272 10.008 0.9986 0.4449 0.7707 + 8867TIP3 OH249159 5.663 0.482 0.593 -0.2216 0.2895 0.1719 + 8867TIP3 H149160 5.677 0.490 0.498 -0.8423 -0.0931 0.0439 + 8867TIP3 H249161 5.678 0.390 0.612 -1.9765 -0.0534 0.1104 + 8868TIP3 OH249162 4.570 4.946 1.405 -0.1226 0.6538 0.8540 + 8868TIP3 H149163 4.508 4.961 1.476 0.8167 0.3754 1.7694 + 8868TIP3 H249164 4.609 5.032 1.389 2.4324 0.1323 3.3944 + 8869TIP3 OH249165 3.392 4.666 6.845 -0.4081 -0.3419 -0.2317 + 8869TIP3 H149166 3.348 4.678 6.760 0.3486 0.8990 -0.4793 + 8869TIP3 H249167 3.389 4.571 6.860 -2.4453 -0.3801 -0.5966 + 8870TIP3 OH249168 0.984 4.520 7.772 0.1672 -0.0294 0.1617 + 8870TIP3 H149169 1.026 4.507 7.857 -0.4503 1.4187 0.7262 + 8870TIP3 H249170 1.021 4.602 7.739 -1.8875 1.1033 0.5176 + 8871TIP3 OH249171 2.329 4.171 1.725 0.0784 -0.5747 -0.0313 + 8871TIP3 H149172 2.304 4.194 1.636 -0.1710 -0.7803 -0.0152 + 8871TIP3 H249173 2.393 4.100 1.714 0.0450 -0.6027 -0.0473 + 8872TIP3 OH249174 4.715 2.675 7.903 -0.1458 -0.1242 -0.5891 + 8872TIP3 H149175 4.666 2.637 7.830 0.1676 -2.2634 0.2533 + 8872TIP3 H249176 4.667 2.648 7.981 0.9231 -0.0506 0.1152 + 8873TIP3 OH249177 2.369 5.621 7.274 -0.6500 -0.2424 -0.2719 + 8873TIP3 H149178 2.434 5.552 7.291 -0.0456 0.3468 -0.1340 + 8873TIP3 H249179 2.304 5.579 7.217 -2.9263 -2.4074 3.4856 + 8874TIP3 OH249180 4.993 1.396 8.132 -0.0939 -0.1706 -0.9317 + 8874TIP3 H149181 5.031 1.460 8.192 0.4347 -0.0661 -1.3673 + 8874TIP3 H249182 5.064 1.376 8.070 0.2365 -2.2636 0.0383 + 8875TIP3 OH249183 4.050 0.484 8.390 0.0148 0.0703 0.2857 + 8875TIP3 H149184 4.043 0.418 8.321 -0.8617 -0.0889 0.5229 + 8875TIP3 H249185 4.014 0.563 8.350 0.2511 0.1843 0.2980 + 8876TIP3 OH249186 4.739 0.174 0.981 0.0316 0.0786 -0.0547 + 8876TIP3 H149187 4.755 0.118 1.057 1.2354 -0.7242 -0.8461 + 8876TIP3 H249188 4.824 0.178 0.937 -0.9754 -0.9049 -2.2652 + 8877TIP3 OH249189 6.781 6.771 2.313 0.3265 0.6978 -0.5423 + 8877TIP3 H149190 6.844 6.702 2.334 -0.3127 0.2009 -0.1968 + 8877TIP3 H249191 6.790 6.834 2.384 -2.6135 -1.5147 2.1253 + 8878TIP3 OH249192 4.968 7.453 3.311 0.0237 -0.2755 -0.2998 + 8878TIP3 H149193 4.907 7.462 3.238 -0.6079 -1.7195 0.0248 + 8878TIP3 H249194 5.019 7.534 3.309 -2.5098 1.4596 0.0058 + 8879TIP3 OH249195 0.267 0.992 9.931 -0.2306 -0.2778 -0.0490 + 8879TIP3 H149196 0.343 1.004 9.987 -1.3043 -1.0106 1.6338 + 8879TIP3 H249197 0.299 0.938 9.858 0.3426 -2.7353 1.9098 + 8880TIP3 OH249198 0.890 6.286 9.843 -0.2812 -0.2237 -0.1060 + 8880TIP3 H149199 0.923 6.257 9.758 0.8082 -0.2695 0.3221 + 8880TIP3 H249200 0.934 6.369 9.859 -0.7636 -0.0316 0.2558 + 8881TIP3 OH249201 1.138 5.250 2.626 -0.0680 -0.2041 0.1531 + 8881TIP3 H149202 1.208 5.194 2.661 0.1551 0.0980 0.1867 + 8881TIP3 H249203 1.058 5.218 2.668 -0.2117 -1.6282 -1.0921 + 8882TIP3 OH249204 7.112 6.860 8.239 0.2531 -0.1481 0.7924 + 8882TIP3 H149205 7.065 6.779 8.221 0.7765 -0.5544 1.2484 + 8882TIP3 H249206 7.189 6.857 8.182 -1.5867 1.8053 -2.1085 + 8883TIP3 OH249207 0.980 3.719 8.157 -0.4314 -0.1176 -0.2476 + 8883TIP3 H149208 0.888 3.732 8.135 -0.1683 -0.5821 -1.7366 + 8883TIP3 H249209 0.998 3.628 8.133 0.1659 -0.3377 0.9811 + 8884TIP3 OH249210 2.957 6.187 0.943 -0.3449 0.1914 0.1110 + 8884TIP3 H149211 3.001 6.105 0.919 -0.8505 -0.3560 0.9943 + 8884TIP3 H249212 2.984 6.249 0.876 0.1304 -0.6758 -0.5237 + 8885TIP3 OH249213 3.651 3.400 2.274 0.1528 0.1572 0.3424 + 8885TIP3 H149214 3.646 3.330 2.210 -1.0331 0.4761 0.0515 + 8885TIP3 H249215 3.719 3.459 2.241 -0.6638 0.4812 -0.8194 + 8886TIP3 OH249216 1.092 0.187 8.847 -0.0308 0.3838 -0.0482 + 8886TIP3 H149217 1.152 0.226 8.910 0.7669 0.3316 -0.7669 + 8886TIP3 H249218 1.140 0.186 8.764 -0.4390 -1.1265 -0.2907 + 8887TIP3 OH249219 5.243 4.497 1.444 0.6314 -0.1608 0.2591 + 8887TIP3 H149220 5.327 4.472 1.482 0.2663 -1.4724 0.2707 + 8887TIP3 H249221 5.240 4.452 1.360 0.8284 1.6013 -0.7232 + 8888TIP3 OH249222 5.666 3.091 9.269 0.5348 0.8537 0.0975 + 8888TIP3 H149223 5.703 3.009 9.302 0.3949 0.9885 0.5980 + 8888TIP3 H249224 5.680 3.154 9.340 -1.5684 0.6575 0.7558 + 8889TIP3 OH249225 6.437 5.457 1.764 -0.2858 -0.1471 -0.1348 + 8889TIP3 H149226 6.478 5.377 1.797 -0.1082 -0.0179 -0.0444 + 8889TIP3 H249227 6.459 5.458 1.671 -0.1138 -0.0945 -0.0930 + 8890TIP3 OH249228 0.169 1.940 0.897 -0.3442 -0.2616 0.4172 + 8890TIP3 H149229 0.183 1.877 0.968 -2.4930 0.3808 1.4893 + 8890TIP3 H249230 0.083 1.977 0.914 -1.2903 -0.5928 -2.9614 + 8891TIP3 OH249231 3.880 5.640 0.990 0.3790 0.8436 0.5266 + 8891TIP3 H149232 3.841 5.723 1.018 -1.0291 0.6781 -0.8114 + 8891TIP3 H249233 3.808 5.593 0.947 1.8441 0.1439 -1.2962 + 8892TIP3 OH249234 2.590 3.964 7.774 0.4904 -0.4448 -0.3588 + 8892TIP3 H149235 2.598 3.908 7.852 -0.4217 1.1761 0.9429 + 8892TIP3 H249236 2.506 3.939 7.735 1.7144 -2.4843 -1.9009 + 8893TIP3 OH249237 7.260 2.944 1.243 -0.3844 -0.0878 0.4732 + 8893TIP3 H149238 7.331 2.915 1.300 0.2991 -0.5504 -0.5769 + 8893TIP3 H249239 7.180 2.909 1.283 0.0896 -0.4589 1.1002 + 8894TIP3 OH249240 5.580 3.867 8.513 -0.1681 0.3630 -0.2060 + 8894TIP3 H149241 5.547 3.904 8.595 -0.9025 -0.9758 0.1277 + 8894TIP3 H249242 5.518 3.899 8.446 -0.2747 0.4687 -0.0584 + 8895TIP3 OH249243 5.085 0.387 3.020 -0.0112 0.6391 -0.3478 + 8895TIP3 H149244 5.055 0.302 3.054 -1.1142 0.3759 -1.8831 + 8895TIP3 H249245 5.029 0.451 3.065 -1.2887 0.3125 -1.4161 + 8896TIP3 OH249246 4.910 7.109 8.077 -0.2229 -0.1800 -1.0657 + 8896TIP3 H149247 4.850 7.131 8.148 1.3726 -1.2866 0.7303 + 8896TIP3 H249248 4.873 7.029 8.038 -0.1999 -0.5562 -0.3216 + 8897TIP3 OH249249 1.495 6.248 8.492 -0.4200 0.5934 0.1278 + 8897TIP3 H149250 1.417 6.194 8.482 -0.6433 0.3627 2.5901 + 8897TIP3 H249251 1.568 6.186 8.483 -0.4307 0.8128 -2.1890 + 8898TIP3 OH249252 0.509 6.707 0.786 0.0629 -0.0966 -0.2607 + 8898TIP3 H149253 0.470 6.630 0.746 -1.3592 1.3027 -1.6813 + 8898TIP3 H249254 0.586 6.726 0.732 1.2530 -1.2947 0.9423 + 8899TIP3 OH249255 0.483 2.490 9.578 0.4412 0.2134 0.0265 + 8899TIP3 H149256 0.501 2.576 9.616 2.3947 0.0433 -0.4032 + 8899TIP3 H249257 0.561 2.470 9.527 -0.8811 -0.8687 -1.6837 + 8900TIP3 OH249258 7.045 3.015 1.917 0.4805 0.0577 -0.2349 + 8900TIP3 H149259 7.012 2.932 1.950 -0.9017 0.9509 0.7769 + 8900TIP3 H249260 7.047 3.005 1.822 -0.0370 -0.9867 -0.1437 + 8901TIP3 OH249261 3.304 4.718 0.381 0.2567 -0.1410 -0.6412 + 8901TIP3 H149262 3.370 4.775 0.421 0.1632 1.3955 -2.5071 + 8901TIP3 H249263 3.223 4.767 0.388 -0.4797 -1.4522 0.4693 + 8902TIP3 OH249264 7.027 6.139 1.020 -0.2793 0.2386 -1.0107 + 8902TIP3 H149265 7.009 6.139 0.926 -0.3249 0.6976 -1.0047 + 8902TIP3 H249266 7.063 6.226 1.037 -1.5678 0.6721 -0.3669 + 8903TIP3 OH249267 6.473 0.451 1.410 -0.0105 0.8309 0.0063 + 8903TIP3 H149268 6.512 0.368 1.382 0.2967 0.6615 0.9118 + 8903TIP3 H249269 6.380 0.430 1.425 -0.0753 0.8119 -0.4208 + 8904TIP3 OH249270 1.338 2.961 2.330 -0.3287 -0.9426 0.5171 + 8904TIP3 H149271 1.317 3.025 2.261 -0.2458 -0.9865 0.4514 + 8904TIP3 H249272 1.324 3.009 2.412 0.3230 -0.6484 0.4654 + 8905TIP3 OH249273 1.720 4.438 1.556 -0.1131 0.0171 0.8568 + 8905TIP3 H149274 1.702 4.528 1.530 -0.4202 0.0422 1.1613 + 8905TIP3 H249275 1.650 4.387 1.515 1.1499 -0.3636 -1.0182 + 8906TIP3 OH249276 6.189 3.144 2.889 -0.0330 -0.3166 0.3089 + 8906TIP3 H149277 6.126 3.191 2.835 1.7018 -0.9885 -2.4706 + 8906TIP3 H249278 6.270 3.194 2.881 0.1915 -0.1421 2.8234 + 8907TIP3 OH249279 4.622 6.874 0.780 -0.2198 0.2758 -0.6202 + 8907TIP3 H149280 4.539 6.907 0.745 -1.1851 0.1733 1.4094 + 8907TIP3 H249281 4.614 6.886 0.875 0.5670 -3.0943 0.0066 + 8908TIP3 OH249282 6.222 0.680 8.605 -0.4786 -0.1567 -0.2014 + 8908TIP3 H149283 6.317 0.690 8.596 -0.3713 -0.0653 0.8709 + 8908TIP3 H249284 6.195 0.635 8.526 0.5359 -0.6261 -0.2973 + 8909TIP3 OH249285 6.325 2.729 7.304 0.5212 0.2146 -0.4042 + 8909TIP3 H149286 6.274 2.748 7.225 -1.1006 -1.1553 0.2348 + 8909TIP3 H249287 6.266 2.676 7.358 1.8596 0.4700 1.3992 + 8910TIP3 OH249288 6.360 2.170 2.282 0.2551 -0.3382 -0.1180 + 8910TIP3 H149289 6.379 2.201 2.370 -1.3336 0.0962 0.1023 + 8910TIP3 H249290 6.446 2.154 2.243 1.1735 3.0735 0.2136 + 8911TIP3 OH249291 3.322 4.676 8.275 0.4770 0.1743 0.6452 + 8911TIP3 H149292 3.330 4.604 8.213 0.2230 1.3844 -0.8552 + 8911TIP3 H249293 3.244 4.655 8.326 0.7762 -0.9173 0.6725 + 8912TIP3 OH249294 6.251 6.553 8.976 -0.0220 -0.1677 -0.1398 + 8912TIP3 H149295 6.341 6.519 8.977 -0.4212 -1.2789 0.2683 + 8912TIP3 H249296 6.249 6.614 8.903 1.1888 0.2368 0.1333 + 8913TIP3 OH249297 5.202 4.022 1.989 -0.6853 -0.1153 -0.0200 + 8913TIP3 H149298 5.108 4.008 1.991 -1.0548 2.0536 0.6676 + 8913TIP3 H249299 5.214 4.095 1.929 0.5317 -0.2155 0.0740 + 8914TIP3 OH249300 6.836 2.794 1.856 0.3551 -0.6694 0.0673 + 8914TIP3 H149301 6.877 2.727 1.911 1.6194 0.5153 0.6098 + 8914TIP3 H249302 6.785 2.848 1.917 -1.6352 -1.7693 -0.5179 + 8915TIP3 OH249303 6.638 2.930 7.381 -0.2883 0.3263 0.2618 + 8915TIP3 H149304 6.690 2.998 7.337 0.5314 -0.5729 -0.2283 + 8915TIP3 H249305 6.600 2.880 7.309 0.7406 -0.9222 0.5412 + 8916TIP3 OH249306 2.121 7.450 2.478 0.7269 -0.2469 -0.1373 + 8916TIP3 H149307 2.212 7.419 2.484 1.2220 1.0458 -0.6140 + 8916TIP3 H249308 2.089 7.448 2.569 1.9496 1.2831 0.3769 + 8917TIP3 OH249309 1.526 6.939 2.137 0.0278 -0.0612 0.0784 + 8917TIP3 H149310 1.580 6.864 2.111 0.0468 -0.1398 0.3392 + 8917TIP3 H249311 1.455 6.901 2.188 -0.1381 0.0682 -0.0520 + 8918TIP3 OH249312 6.991 1.792 7.181 -1.1694 -0.1965 -0.4401 + 8918TIP3 H149313 7.044 1.867 7.209 0.7517 -1.0250 -1.6731 + 8918TIP3 H249314 7.036 1.758 7.104 -2.9177 -1.6489 -0.8979 + 8919TIP3 OH249315 7.506 7.429 9.222 -0.5320 0.2239 0.1946 + 8919TIP3 H149316 7.523 7.471 9.306 0.2070 -0.0661 0.1927 + 8919TIP3 H249317 7.567 7.356 9.218 -0.9632 -0.1202 -0.3400 + 8920TIP3 OH249318 4.765 0.198 8.898 -0.2606 0.3442 -0.1275 + 8920TIP3 H149319 4.840 0.166 8.949 0.0002 1.0601 -0.0453 + 8920TIP3 H249320 4.744 0.283 8.938 -1.6219 -0.1893 0.3506 + 8921TIP3 OH249321 1.436 6.128 7.479 0.2849 0.2117 -0.2433 + 8921TIP3 H149322 1.370 6.065 7.507 0.7925 -1.1221 -1.8958 + 8921TIP3 H249323 1.386 6.204 7.448 -0.3445 0.3882 1.1368 + 8922TIP3 OH249324 5.399 2.170 7.979 0.5563 -0.0084 -0.2833 + 8922TIP3 H149325 5.356 2.216 8.051 0.6268 -1.0033 0.4256 + 8922TIP3 H249326 5.438 2.239 7.926 -0.5266 0.8126 -0.0394 + 8923TIP3 OH249327 3.680 5.416 1.482 -0.2746 -0.3425 0.1379 + 8923TIP3 H149328 3.749 5.468 1.523 -0.9011 1.4239 -0.9340 + 8923TIP3 H249329 3.668 5.456 1.396 -0.3084 -2.7502 -1.0583 + 8924TIP3 OH249330 2.102 6.054 0.182 0.0288 0.0103 0.2155 + 8924TIP3 H149331 2.033 6.012 0.130 -0.9957 0.4587 1.1577 + 8924TIP3 H249332 2.062 6.135 0.214 0.6003 -0.2652 1.7060 + 8925TIP3 OH249333 4.562 6.879 7.788 0.1584 -0.2430 -0.0028 + 8925TIP3 H149334 4.653 6.876 7.757 0.2038 0.5476 0.0411 + 8925TIP3 H249335 4.510 6.851 7.712 0.3396 0.7475 -0.5144 + 8926TIP3 OH249336 3.016 6.130 8.653 -0.4077 0.1844 0.1466 + 8926TIP3 H149337 2.941 6.167 8.606 -1.5855 -1.6816 0.4459 + 8926TIP3 H249338 3.027 6.043 8.614 -1.1454 -1.2546 2.9283 + 8927TIP3 OH249339 6.356 5.719 1.545 0.5684 0.4883 -0.1224 + 8927TIP3 H149340 6.418 5.702 1.474 0.4528 -0.7235 0.0550 + 8927TIP3 H249341 6.410 5.731 1.622 0.6670 1.3321 -0.3070 + 8928TIP3 OH249342 3.603 3.923 9.781 -0.1630 0.3734 0.2851 + 8928TIP3 H149343 3.676 3.929 9.842 0.8963 0.3731 -0.9292 + 8928TIP3 H249344 3.615 3.998 9.723 -1.5749 0.7972 0.5150 + 8929TIP3 OH249345 1.636 6.457 1.525 0.1054 0.6312 -0.3210 + 8929TIP3 H149346 1.618 6.512 1.448 -0.0380 -0.3908 -1.0429 + 8929TIP3 H249347 1.554 6.411 1.541 0.8197 -1.0549 -1.1549 + 8930TIP3 OH249348 3.759 3.095 7.205 -0.6620 0.0212 0.1073 + 8930TIP3 H149349 3.716 3.148 7.272 -1.4924 -0.0217 -0.3752 + 8930TIP3 H249350 3.737 3.005 7.227 -0.4131 -0.0299 0.1405 + 8931TIP3 OH249351 3.597 3.222 2.054 -0.0279 0.1241 0.2780 + 8931TIP3 H149352 3.671 3.161 2.044 1.0413 1.1295 1.5872 + 8931TIP3 H249353 3.558 3.227 1.967 0.3448 -1.7806 -0.0520 + 8932TIP3 OH249354 2.185 3.513 9.882 0.3924 0.0971 0.2181 + 8932TIP3 H149355 2.185 3.466 9.965 -0.9363 0.7802 0.6340 + 8932TIP3 H249356 2.192 3.605 9.907 2.2470 0.2175 -0.5533 + 8933TIP3 OH249357 6.620 6.712 7.793 -0.6051 -0.4096 -0.8416 + 8933TIP3 H149358 6.618 6.760 7.710 -2.8129 0.0073 -0.6157 + 8933TIP3 H249359 6.528 6.698 7.814 -0.0840 -0.8114 1.3788 + 8934TIP3 OH249360 2.469 6.934 7.696 -0.1397 -0.0143 0.4578 + 8934TIP3 H149361 2.392 6.943 7.751 -0.1332 0.1236 0.4449 + 8934TIP3 H249362 2.436 6.936 7.606 -0.0399 0.9114 0.4281 + 8935TIP3 OH249363 0.837 0.665 8.749 -0.7809 0.1422 0.0022 + 8935TIP3 H149364 0.890 0.606 8.804 -1.1739 -0.8268 -0.6342 + 8935TIP3 H249365 0.751 0.623 8.745 -2.5849 3.0041 3.2750 + 8936TIP3 OH249366 6.765 4.120 3.048 0.2320 -0.1451 0.3705 + 8936TIP3 H149367 6.706 4.120 3.124 -1.6016 0.2014 -0.9817 + 8936TIP3 H249368 6.707 4.134 2.973 1.8909 -1.2263 -1.1827 + 8937TIP3 OH249369 3.970 5.936 0.483 0.2851 -0.2908 0.1356 + 8937TIP3 H149370 4.013 5.904 0.563 -0.3619 1.0718 1.0618 + 8937TIP3 H249371 3.932 6.020 0.508 -0.2681 -0.0148 -1.5182 + 8938TIP3 OH249372 6.410 4.511 3.230 0.0023 -0.4639 -0.1528 + 8938TIP3 H149373 6.340 4.451 3.258 1.0947 -1.8401 -0.2727 + 8938TIP3 H249374 6.472 4.511 3.302 0.8637 -0.8651 -0.8739 + 8939TIP3 OH249375 4.599 6.473 7.925 0.3506 0.2036 -0.5289 + 8939TIP3 H149376 4.597 6.392 7.977 1.5929 0.9408 0.7171 + 8939TIP3 H249377 4.679 6.466 7.872 0.8008 0.8787 0.0468 + 8940TIP3 OH249378 5.706 1.147 2.817 1.1747 0.3939 -0.5168 + 8940TIP3 H149379 5.754 1.098 2.750 0.3893 -0.9967 -0.0998 + 8940TIP3 H249380 5.616 1.112 2.812 1.4677 -1.0343 2.4009 + 8941TIP3 OH249381 5.084 2.273 0.453 -0.1028 -0.0410 -0.3826 + 8941TIP3 H149382 5.068 2.226 0.372 -1.6772 -1.6538 0.7884 + 8941TIP3 H249383 5.110 2.205 0.516 -0.7282 0.8785 0.9257 + 8942TIP3 OH249384 3.830 2.339 8.778 -0.2169 -0.4109 -0.5176 + 8942TIP3 H149385 3.757 2.292 8.737 0.0092 -1.3367 0.1121 + 8942TIP3 H249386 3.849 2.411 8.717 -1.9631 0.1525 -0.4691 + 8943TIP3 OH249387 6.081 3.622 6.774 0.3576 0.1031 -0.5602 + 8943TIP3 H149388 6.071 3.630 6.679 0.7168 0.3381 -0.5785 + 8943TIP3 H249389 6.134 3.543 6.786 1.4260 0.7922 -0.6184 + 8944TIP3 OH249390 7.241 5.600 1.896 -0.2205 -0.0287 0.3421 + 8944TIP3 H149391 7.272 5.690 1.906 -1.3842 0.4606 -0.1763 + 8944TIP3 H249392 7.209 5.576 1.983 1.7577 -0.6253 0.9374 + 8945TIP3 OH249393 6.086 1.768 10.092 0.4030 -0.2827 -0.0428 + 8945TIP3 H149394 6.156 1.826 10.062 0.3638 1.5315 2.8906 + 8945TIP3 H249395 6.128 1.682 10.101 1.3998 0.0538 -1.2560 + 8946TIP3 OH249396 6.259 0.313 7.667 1.1628 -0.0210 -0.7361 + 8946TIP3 H149397 6.296 0.233 7.704 -1.0209 0.3799 2.7406 + 8946TIP3 H249398 6.324 0.380 7.686 0.5366 -0.0181 1.7726 + 8947TIP3 OH249399 3.970 5.709 7.752 0.2829 -0.1556 -0.0944 + 8947TIP3 H149400 3.894 5.766 7.765 -0.4004 -1.3724 1.6601 + 8947TIP3 H249401 3.959 5.674 7.663 -2.3538 -1.7780 0.7326 + 8948TIP3 OH249402 6.756 3.371 2.093 -0.3069 0.0324 0.5386 + 8948TIP3 H149403 6.805 3.301 2.137 0.6882 -0.1185 -0.7435 + 8948TIP3 H249404 6.824 3.433 2.066 -0.8410 -0.0173 -1.0009 + 8949TIP3 OH249405 0.718 0.035 9.662 0.2161 -0.1085 0.0281 + 8949TIP3 H149406 0.625 0.050 9.645 0.5948 -0.1797 -2.3597 + 8949TIP3 H249407 0.722 -0.056 9.694 -0.5709 0.0803 0.6985 + 8950TIP3 OH249408 4.516 0.365 8.921 0.1942 0.2477 -0.2484 + 8950TIP3 H149409 4.505 0.415 8.840 1.1345 1.3331 0.2663 + 8950TIP3 H249410 4.558 0.284 8.893 -0.0197 0.3624 -0.9183 + 8951TIP3 OH249411 1.576 3.194 2.811 -0.3780 -0.4710 -0.1586 + 8951TIP3 H149412 1.611 3.278 2.779 -0.6019 -0.4128 -0.2587 + 8951TIP3 H249413 1.642 3.130 2.787 2.1619 0.2050 4.0100 + 8952TIP3 OH249414 3.584 1.611 1.720 -0.0430 -0.4410 0.5439 + 8952TIP3 H149415 3.659 1.641 1.771 -1.2864 1.1847 1.5033 + 8952TIP3 H249416 3.585 1.515 1.729 0.9687 -0.3336 1.8938 + 8953TIP3 OH249417 7.519 1.951 2.612 -0.1261 0.0970 -0.1631 + 8953TIP3 H149418 7.425 1.940 2.597 0.1666 -2.0768 -0.7809 + 8953TIP3 H249419 7.550 1.863 2.634 1.8196 0.7107 -0.2701 + 8954TIP3 OH249420 1.141 4.070 9.675 0.1332 0.1134 0.8085 + 8954TIP3 H149421 1.077 4.064 9.605 1.5539 -1.0617 -0.4452 + 8954TIP3 H249422 1.134 4.160 9.706 0.7151 1.2427 -2.0759 + 8955TIP3 OH249423 4.937 4.226 7.537 -0.1358 -0.1256 -0.9350 + 8955TIP3 H149424 4.965 4.171 7.463 1.4625 0.6398 -0.9389 + 8955TIP3 H249425 4.926 4.165 7.610 0.2119 -0.6335 -1.3031 + 8956TIP3 OH249426 7.051 5.711 2.484 0.3237 -0.5438 -0.5285 + 8956TIP3 H149427 6.957 5.714 2.467 0.2886 -0.4757 -0.3338 + 8956TIP3 H249428 7.058 5.718 2.580 0.5118 -0.9297 -0.5135 + 8957TIP3 OH249429 3.209 6.351 2.753 -0.0234 0.9277 0.0237 + 8957TIP3 H149430 3.159 6.279 2.791 0.3165 0.4069 -0.4999 + 8957TIP3 H249431 3.242 6.400 2.828 3.2397 -1.8016 0.6134 + 8958TIP3 OH249432 4.735 6.701 2.780 -0.4877 0.3421 -0.0475 + 8958TIP3 H149433 4.641 6.699 2.762 -0.6379 1.9646 0.4677 + 8958TIP3 H249434 4.741 6.719 2.874 0.3535 -0.9947 0.1847 + 8959TIP3 OH249435 2.208 2.137 2.413 -0.1816 -0.3072 -0.2371 + 8959TIP3 H149436 2.119 2.166 2.435 -0.0214 -0.5988 0.8152 + 8959TIP3 H249437 2.208 2.043 2.433 0.1402 -0.4696 -0.9684 + 8960TIP3 OH249438 0.294 3.527 8.407 -0.4305 -0.0144 0.4873 + 8960TIP3 H149439 0.300 3.550 8.500 -0.6514 -1.3116 0.8462 + 8960TIP3 H249440 0.336 3.599 8.362 1.3425 -0.2019 1.7167 + 8961TIP3 OH249441 2.848 1.384 9.212 -0.3827 -0.2906 0.3739 + 8961TIP3 H149442 2.891 1.356 9.292 1.5254 -3.1560 -1.4470 + 8961TIP3 H249443 2.848 1.305 9.157 -2.6525 1.2276 -2.0071 + 8962TIP3 OH249444 5.219 5.727 7.180 -1.1131 -0.0105 0.0828 + 8962TIP3 H149445 5.290 5.779 7.218 -1.2820 0.7832 -0.6829 + 8962TIP3 H249446 5.190 5.670 7.252 0.0983 -0.1428 0.4850 + 8963TIP3 OH249447 3.409 4.466 8.102 -0.0651 -0.1263 0.3798 + 8963TIP3 H149448 3.395 4.518 8.023 0.8882 -0.7779 -0.2453 + 8963TIP3 H249449 3.499 4.433 8.093 0.3544 0.4559 2.1375 + 8964TIP3 OH249450 7.384 3.683 2.458 -0.1109 -0.5267 0.3335 + 8964TIP3 H149451 7.429 3.734 2.526 1.4266 -1.2307 -0.1087 + 8964TIP3 H249452 7.328 3.746 2.414 -0.4861 0.1315 1.6809 + 8965TIP3 OH249453 2.304 4.385 0.365 0.3420 0.0692 0.3779 + 8965TIP3 H149454 2.361 4.313 0.393 -0.8121 -0.5359 1.2298 + 8965TIP3 H249455 2.233 4.342 0.317 0.4367 0.7956 -0.4418 + 8966TIP3 OH249456 6.536 5.475 0.981 0.3375 0.0892 -0.0559 + 8966TIP3 H149457 6.613 5.529 0.966 -1.1197 2.4665 0.5621 + 8966TIP3 H249458 6.541 5.407 0.914 4.0661 -1.2260 1.2763 + 8967TIP3 OH249459 3.533 7.317 8.732 -0.4582 0.8364 -0.1578 + 8967TIP3 H149460 3.624 7.340 8.716 0.1166 -1.0466 0.2394 + 8967TIP3 H249461 3.517 7.240 8.679 -1.2000 -0.0523 1.2771 + 8968TIP3 OH249462 1.805 1.775 7.409 -0.4437 0.1499 0.4379 + 8968TIP3 H149463 1.830 1.743 7.322 -1.6915 -1.1604 0.5273 + 8968TIP3 H249464 1.752 1.853 7.391 0.0283 0.3932 0.0732 + 8969TIP3 OH249465 3.534 1.537 8.798 -0.0952 -0.0989 0.2606 + 8969TIP3 H149466 3.444 1.514 8.821 0.2738 -0.1720 1.7407 + 8969TIP3 H249467 3.546 1.502 8.710 -0.9191 -1.7965 0.7669 + 8970TIP3 OH249468 2.730 1.776 2.199 -0.3395 0.2898 -0.5705 + 8970TIP3 H149469 2.732 1.790 2.294 0.2010 -0.6307 -0.4368 + 8970TIP3 H249470 2.691 1.689 2.188 4.8513 -2.3634 -0.8007 + 8971TIP3 OH249471 6.869 1.340 0.300 0.8567 -0.4442 0.3596 + 8971TIP3 H149472 6.950 1.301 0.268 0.3766 -0.3663 -1.0171 + 8971TIP3 H249473 6.882 1.350 0.394 1.9351 -1.6420 0.3558 + 8972TIP3 OH249474 3.016 7.276 1.390 -0.1250 0.6125 -0.0498 + 8972TIP3 H149475 3.081 7.323 1.338 0.2636 0.1770 0.0381 + 8972TIP3 H249476 3.061 7.259 1.473 -0.7748 1.4054 0.4775 + 8973TIP3 OH249477 4.356 4.214 2.393 -0.6249 0.2075 0.2505 + 8973TIP3 H149478 4.388 4.152 2.328 -2.6010 0.7615 -1.3647 + 8973TIP3 H249479 4.335 4.161 2.470 2.1888 -0.3992 0.6902 + 8974TIP3 OH249480 4.973 4.336 2.372 0.5655 -0.0332 -0.9943 + 8974TIP3 H149481 4.987 4.266 2.436 0.0714 -0.7988 -1.6875 + 8974TIP3 H249482 5.034 4.405 2.396 0.4953 -0.3735 0.1972 + 8975TIP3 OH249483 6.372 2.824 2.240 0.1930 0.5335 0.1275 + 8975TIP3 H149484 6.438 2.819 2.309 -0.5999 -0.9582 0.8163 + 8975TIP3 H249485 6.403 2.893 2.182 2.4778 -0.2797 0.2979 + 8976TIP3 OH249486 2.000 2.695 0.869 0.3368 0.0459 0.2873 + 8976TIP3 H149487 2.008 2.770 0.927 -0.6546 1.2223 -1.0381 + 8976TIP3 H249488 1.959 2.627 0.924 1.3813 0.3825 1.5385 + 8977TIP3 OH249489 5.739 7.138 9.164 -0.0853 -0.3111 0.4531 + 8977TIP3 H149490 5.730 7.057 9.114 -1.2678 -0.2225 0.4903 + 8977TIP3 H249491 5.737 7.111 9.256 -0.3675 -0.2486 0.4650 + 8978TIP3 OH249492 4.043 3.179 9.451 -0.0107 -0.1941 0.2609 + 8978TIP3 H149493 4.000 3.140 9.375 3.4476 -2.0288 -0.9798 + 8978TIP3 H249494 4.052 3.272 9.429 -0.9894 -0.2815 -0.5561 + 8979TIP3 OH249495 4.794 1.338 6.723 -0.4825 0.3099 -0.0416 + 8979TIP3 H149496 4.707 1.299 6.716 -0.5693 0.4028 0.4965 + 8979TIP3 H249497 4.840 1.283 6.786 -0.4276 0.7645 0.3178 + 8980TIP3 OH249498 4.532 1.347 1.546 -0.4226 0.1303 0.4706 + 8980TIP3 H149499 4.595 1.282 1.515 -0.0966 1.0379 -0.8841 + 8980TIP3 H249500 4.564 1.373 1.632 1.9845 1.6258 -0.7464 + 8981TIP3 OH249501 7.146 4.909 8.824 0.3819 0.1432 -0.0553 + 8981TIP3 H149502 7.081 4.970 8.860 1.3501 0.2889 1.5325 + 8981TIP3 H249503 7.230 4.953 8.837 0.9881 -0.9999 -0.0214 + 8982TIP3 OH249504 5.184 7.114 1.052 0.4878 -0.2338 -0.1127 + 8982TIP3 H149505 5.127 7.191 1.051 -0.3110 -0.7690 1.2558 + 8982TIP3 H249506 5.264 7.143 1.095 -0.1067 -0.3311 1.1007 + 8983TIP3 OH249507 0.024 6.587 8.931 -0.7069 -0.1653 0.5737 + 8983TIP3 H149508 -0.018 6.501 8.935 -1.1252 0.0598 1.0522 + 8983TIP3 H249509 0.110 6.569 8.891 -1.0746 -0.6916 -0.0044 + 8984TIP3 OH249510 0.585 4.701 0.852 0.5863 0.3783 -0.4290 + 8984TIP3 H149511 0.624 4.626 0.806 1.9004 2.1693 -2.4551 + 8984TIP3 H249512 0.512 4.727 0.795 0.7527 1.2066 -0.2647 + 8985TIP3 OH249513 1.767 3.314 1.718 -0.2601 0.0146 0.4392 + 8985TIP3 H149514 1.784 3.382 1.783 0.1542 -0.4432 0.8183 + 8985TIP3 H249515 1.694 3.264 1.753 0.4668 -0.7193 0.9554 + 8986TIP3 OH249516 4.572 1.908 7.305 0.2686 0.5766 -0.4847 + 8986TIP3 H149517 4.541 1.941 7.389 1.0098 1.4156 -0.5228 + 8986TIP3 H249518 4.667 1.897 7.317 0.3755 0.6525 -1.1915 + 8987TIP3 OH249519 0.086 4.625 7.588 -0.0258 0.4192 0.1108 + 8987TIP3 H149520 0.113 4.534 7.582 2.6699 1.1664 -0.1724 + 8987TIP3 H249521 0.135 4.661 7.662 0.3380 2.0514 -0.8670 + 8988TIP3 OH249522 4.911 4.297 1.447 0.3599 0.5329 0.2089 + 8988TIP3 H149523 4.962 4.220 1.421 1.6727 1.1398 0.8606 + 8988TIP3 H249524 4.889 4.341 1.365 -1.6789 -1.2528 -0.2979 + 8989TIP3 OH249525 4.641 6.408 2.969 -0.1787 0.3662 -0.1750 + 8989TIP3 H149526 4.567 6.423 3.028 0.7674 0.9893 0.9122 + 8989TIP3 H249527 4.693 6.488 2.975 1.4748 -0.6797 0.4472 + 8990TIP3 OH249528 3.113 4.801 6.673 -1.0982 -0.5128 0.7123 + 8990TIP3 H149529 3.049 4.732 6.692 -0.8111 -0.5045 1.7748 + 8990TIP3 H249530 3.059 4.878 6.654 -1.4685 -0.1044 3.0950 + 8991TIP3 OH249531 2.931 5.610 9.846 0.1466 -0.5410 0.2597 + 8991TIP3 H149532 2.871 5.612 9.920 1.6167 0.4550 1.4655 + 8991TIP3 H249533 2.965 5.520 9.845 1.0484 -0.2361 1.5882 + 8992TIP3 OH249534 0.561 0.278 2.253 0.3447 0.8384 -0.1675 + 8992TIP3 H149535 0.606 0.349 2.298 2.1959 0.4324 -1.2774 + 8992TIP3 H249536 0.545 0.213 2.321 0.3388 1.5198 0.4915 + 8993TIP3 OH249537 2.723 6.965 8.596 -0.5347 -0.2727 -0.9725 + 8993TIP3 H149538 2.762 6.897 8.651 -0.4401 1.0158 0.6429 + 8993TIP3 H249539 2.748 6.941 8.507 0.6726 -1.5908 -0.3208 + 8994TIP3 OH249540 4.439 1.085 9.456 -0.7211 0.3718 0.1525 + 8994TIP3 H149541 4.390 1.048 9.382 -1.2888 0.0848 0.6692 + 8994TIP3 H249542 4.530 1.083 9.427 -0.7468 -1.2441 0.0785 + 8995TIP3 OH249543 1.550 4.063 6.542 -0.1453 -0.0742 0.1746 + 8995TIP3 H149544 1.513 4.140 6.585 -0.6986 -0.0371 -0.3562 + 8995TIP3 H249545 1.476 4.004 6.531 0.2634 -0.6515 0.5047 + 8996TIP3 OH249546 2.334 5.192 1.433 0.2112 0.0336 -0.5984 + 8996TIP3 H149547 2.317 5.185 1.339 -0.8430 0.1374 -0.4289 + 8996TIP3 H249548 2.254 5.231 1.468 0.6460 0.1024 0.3288 + 8997TIP3 OH249549 0.997 5.064 2.798 0.2625 -0.2768 0.0809 + 8997TIP3 H149550 0.909 5.032 2.813 0.3140 -0.1324 0.7255 + 8997TIP3 H249551 1.037 5.068 2.885 -0.1974 2.8503 0.2753 + 8998TIP3 OH249552 2.252 2.891 9.943 0.3308 -0.2101 -0.0617 + 8998TIP3 H149553 2.254 2.933 9.857 3.2532 1.2473 0.5858 + 8998TIP3 H249554 2.215 2.804 9.927 -0.7144 0.5985 -2.4506 + 8999TIP3 OH249555 4.065 0.011 9.085 -0.0224 0.2088 0.3863 + 8999TIP3 H149556 4.075 -0.000 9.180 -0.4443 -0.7278 0.3366 + 8999TIP3 H249557 4.129 -0.049 9.047 2.2394 2.6648 0.0242 + 9000TIP3 OH249558 0.332 3.648 8.644 -0.1594 -0.3426 0.0378 + 9000TIP3 H149559 0.372 3.725 8.685 -1.0037 1.8342 -2.9068 + 9000TIP3 H249560 0.247 3.640 8.686 -0.4627 0.9664 -0.3005 + 9001TIP3 OH249561 7.396 0.551 7.938 0.4984 0.2061 0.0691 + 9001TIP3 H149562 7.394 0.524 7.846 3.1588 -0.9249 0.2676 + 9001TIP3 H249563 7.448 0.631 7.938 1.3804 -0.3629 0.6962 + 9002TIP3 OH249564 5.999 2.311 2.393 0.0036 0.7704 -0.2410 + 9002TIP3 H149565 6.027 2.227 2.358 -2.0201 -0.0599 0.0077 + 9002TIP3 H249566 6.051 2.322 2.472 2.0522 0.9722 -1.5499 + 9003TIP3 OH249567 5.465 0.595 2.646 0.3211 -0.0637 -0.2820 + 9003TIP3 H149568 5.485 0.648 2.723 0.6885 -0.0858 -0.3624 + 9003TIP3 H249569 5.444 0.508 2.680 -0.7659 0.2442 -0.1066 + 9004TIP3 OH249570 2.242 6.393 8.295 -0.4349 0.4297 0.2715 + 9004TIP3 H149571 2.223 6.478 8.334 -1.2066 0.1008 0.6362 + 9004TIP3 H249572 2.161 6.367 8.253 -0.4248 -0.4434 0.7699 + 9005TIP3 OH249573 4.022 5.788 9.202 0.6410 -0.5553 0.4024 + 9005TIP3 H149574 3.963 5.770 9.129 -0.3562 1.6841 0.5685 + 9005TIP3 H249575 4.034 5.883 9.200 2.4241 -0.6989 1.7901 + 9006TIP3 OH249576 1.163 5.826 8.856 0.1808 0.1389 0.8431 + 9006TIP3 H149577 1.178 5.920 8.857 -0.3670 0.2453 0.1375 + 9006TIP3 H249578 1.121 5.807 8.940 0.7812 0.4341 1.2126 + 9007TIP3 OH249579 6.979 5.162 6.831 0.1348 -0.0113 -0.3469 + 9007TIP3 H149580 6.936 5.226 6.888 2.1553 0.7672 0.3871 + 9007TIP3 H249581 7.007 5.214 6.755 0.0324 -0.4515 -0.6894 + 9008TIP3 OH249582 3.712 2.821 8.583 -0.3252 -0.0434 -0.0023 + 9008TIP3 H149583 3.752 2.766 8.516 -1.1401 1.0517 -1.4389 + 9008TIP3 H249584 3.757 2.796 8.664 1.2264 -0.8747 -1.0594 + 9009TIP3 OH249585 5.954 6.287 3.679 0.4943 -0.1408 0.5789 + 9009TIP3 H149586 6.016 6.348 3.640 -0.1192 0.0921 -0.0588 + 9009TIP3 H249587 6.009 6.224 3.726 1.1559 0.6132 0.8399 + 9010TIP3 OH249588 4.162 5.581 7.566 -0.0175 -0.3331 0.3991 + 9010TIP3 H149589 4.239 5.540 7.529 -0.3085 -0.3199 -0.2350 + 9010TIP3 H249590 4.122 5.628 7.493 0.4934 1.3805 1.1645 + 9011TIP3 OH249591 1.763 6.240 8.177 -0.3490 -0.3589 -0.4338 + 9011TIP3 H149592 1.747 6.314 8.236 0.3433 -1.5585 1.3701 + 9011TIP3 H249593 1.697 6.175 8.202 -2.0316 0.1890 -3.1208 + 9012TIP3 OH249594 2.569 3.116 9.721 0.3280 0.4879 0.0518 + 9012TIP3 H149595 2.516 3.108 9.801 -0.6877 0.1235 -0.6296 + 9012TIP3 H249596 2.615 3.199 9.731 0.7824 0.1123 1.3386 + 9013TIP3 OH249597 4.396 0.063 1.859 -0.4037 -0.4091 0.2019 + 9013TIP3 H149598 4.314 0.074 1.905 -0.8633 -0.8787 -0.4790 + 9013TIP3 H249599 4.372 0.065 1.766 0.3762 -0.3624 -0.0094 + 9014TIP3 OH249600 7.491 3.167 8.437 0.2943 0.2973 0.3367 + 9014TIP3 H149601 7.435 3.117 8.378 -0.2676 -0.6680 1.6424 + 9014TIP3 H249602 7.449 3.253 8.443 0.7396 0.6509 -1.1710 + 9015TIP3 OH249603 4.085 4.544 8.309 0.5198 -0.2435 0.0172 + 9015TIP3 H149604 4.114 4.585 8.391 1.6926 -1.3017 0.1696 + 9015TIP3 H249605 4.137 4.464 8.303 -0.8480 -1.1066 -0.8708 + 9016TIP3 OH249606 2.954 1.796 1.422 -0.4915 -0.4258 0.6243 + 9016TIP3 H149607 2.973 1.825 1.333 1.4148 -0.3610 1.0109 + 9016TIP3 H249608 2.861 1.773 1.421 -0.2070 -1.7384 -1.7226 + 9017TIP3 OH249609 3.987 6.472 0.111 -0.2640 -0.2074 0.3881 + 9017TIP3 H149610 3.983 6.540 0.044 1.9000 -1.1168 -0.7546 + 9017TIP3 H249611 3.937 6.399 0.075 -1.1218 0.1204 0.8651 + 9018TIP3 OH249612 6.285 0.074 7.784 0.0385 0.4341 0.5435 + 9018TIP3 H149613 6.318 0.068 7.874 -0.0413 0.3810 0.5697 + 9018TIP3 H249614 6.203 0.025 7.786 -0.2780 0.9591 0.5943 + 9019TIP3 OH249615 0.423 4.584 2.098 -0.2169 0.3274 -0.2171 + 9019TIP3 H149616 0.431 4.623 2.185 -0.0091 -1.2920 0.5187 + 9019TIP3 H249617 0.392 4.656 2.043 -0.2914 1.4048 1.1645 + 9020TIP3 OH249618 0.795 0.029 1.016 0.0165 0.5593 0.4483 + 9020TIP3 H149619 0.799 0.092 1.088 0.1817 -0.0451 0.9680 + 9020TIP3 H249620 0.716 0.054 0.967 1.8451 3.3819 -1.4221 + 9021TIP3 OH249621 6.224 3.812 7.674 -0.3830 0.1419 0.0531 + 9021TIP3 H149622 6.145 3.782 7.629 0.2258 0.3990 -1.2169 + 9021TIP3 H249623 6.259 3.733 7.715 -0.6508 -0.2066 -0.3801 + 9022TIP3 OH249624 5.849 2.519 3.199 0.0887 0.2929 -0.2141 + 9022TIP3 H149625 5.755 2.522 3.184 0.2110 2.1040 -0.8950 + 9022TIP3 H249626 5.878 2.440 3.153 -0.9012 0.4992 -1.2483 + 9023TIP3 OH249627 0.679 0.349 0.101 -0.9725 -0.5108 0.0023 + 9023TIP3 H149628 0.774 0.357 0.101 -1.0929 1.2658 -0.0647 + 9023TIP3 H249629 0.654 0.354 0.193 -1.1877 2.3978 -0.1429 + 9024TIP3 OH249630 1.353 0.304 0.160 -0.1921 -0.6423 -0.0549 + 9024TIP3 H149631 1.299 0.270 0.232 0.9722 -2.6423 -0.0496 + 9024TIP3 H249632 1.316 0.264 0.081 1.0222 -1.7403 -0.0876 + 9025TIP3 OH249633 1.615 7.489 2.388 -0.3462 0.7262 0.6542 + 9025TIP3 H149634 1.654 7.558 2.441 0.5717 0.1423 0.7455 + 9025TIP3 H249635 1.688 7.434 2.360 -1.0695 -0.2762 0.6639 + 9026TIP3 OH249636 6.647 0.139 8.252 -0.0860 -0.3072 0.1025 + 9026TIP3 H149637 6.609 0.082 8.318 0.8854 0.1685 1.1002 + 9026TIP3 H249638 6.716 0.086 8.212 -2.0793 -1.4064 -2.1595 + 9027TIP3 OH249639 1.573 4.705 2.575 0.2570 -0.1058 -0.0192 + 9027TIP3 H149640 1.652 4.733 2.622 0.9685 -2.7899 0.5599 + 9027TIP3 H249641 1.501 4.749 2.620 1.1571 -0.5205 1.9072 + 9028TIP3 OH249642 6.311 1.811 2.484 -0.1045 -0.2695 0.1000 + 9028TIP3 H149643 6.322 1.895 2.528 -0.7884 -1.4936 2.7630 + 9028TIP3 H249644 6.217 1.803 2.470 -0.1790 -1.1062 1.0000 + 9029TIP3 OH249645 5.960 3.684 10.044 0.3854 0.4727 0.0022 + 9029TIP3 H149646 5.992 3.600 10.077 -1.4750 0.0397 0.8106 + 9029TIP3 H249647 6.012 3.749 10.091 -0.4387 -0.1965 1.9312 + 9030TIP3 OH249648 6.045 0.874 7.856 -0.2298 -0.0670 -0.1703 + 9030TIP3 H149649 6.112 0.833 7.802 0.1985 2.2699 -1.5391 + 9030TIP3 H249650 5.976 0.808 7.862 1.0916 -1.5824 -0.8450 + 9031TIP3 OH249651 0.944 0.366 0.048 0.2110 -0.0628 -0.4499 + 9031TIP3 H149652 0.944 0.332 -0.042 0.0628 1.2709 -0.9724 + 9031TIP3 H249653 1.004 0.440 0.045 -0.9954 0.9690 0.1699 + 9032TIP3 OH249654 4.067 4.524 9.219 0.0047 -0.6233 -0.7264 + 9032TIP3 H149655 4.100 4.564 9.300 -1.6741 0.5644 -0.5582 + 9032TIP3 H249656 4.058 4.598 9.159 -1.3609 -1.0409 -1.0629 + 9033TIP3 OH249657 6.741 1.130 1.972 -0.2412 -0.0859 -0.1260 + 9033TIP3 H149658 6.722 1.084 1.891 -0.8572 -2.3089 1.1941 + 9033TIP3 H249659 6.800 1.072 2.020 -0.2605 0.9421 1.2157 + 9034TIP3 OH249660 0.870 6.575 7.439 0.0872 0.2387 -0.0316 + 9034TIP3 H149661 0.858 6.492 7.486 0.9374 -0.0706 -0.3429 + 9034TIP3 H249662 0.960 6.571 7.405 -0.3004 0.7237 -1.1576 + 9035TIP3 OH249663 0.175 5.278 2.443 -0.0531 0.5706 0.2242 + 9035TIP3 H149664 0.159 5.366 2.408 -0.9083 -0.3158 -1.8390 + 9035TIP3 H249665 0.271 5.271 2.448 0.1525 0.7947 -2.0894 + 9036TIP3 OH249666 0.192 3.266 8.317 0.8047 -0.3340 -0.0130 + 9036TIP3 H149667 0.126 3.202 8.341 1.5373 -0.7024 1.0708 + 9036TIP3 H249668 0.205 3.319 8.396 0.7754 0.6565 -0.6518 + 9037TIP3 OH249669 0.109 6.691 9.478 -0.0140 -0.2308 0.3096 + 9037TIP3 H149670 0.132 6.702 9.386 1.9919 0.3430 0.8234 + 9037TIP3 H249671 0.190 6.662 9.520 -1.0315 -1.0609 1.8132 + 9038TIP3 OH249672 6.408 7.501 2.120 -0.1477 0.1949 0.5804 + 9038TIP3 H149673 6.477 7.533 2.178 1.3104 0.7686 -1.3640 + 9038TIP3 H249674 6.425 7.407 2.113 1.4944 0.5508 -1.0859 + 9039TIP3 OH249675 4.706 5.189 3.307 0.2521 -0.5495 -0.0940 + 9039TIP3 H149676 4.723 5.098 3.283 -0.7242 -0.8618 0.3661 + 9039TIP3 H249677 4.622 5.187 3.352 0.9852 0.3482 1.3802 + 9040TIP3 OH249678 0.053 6.057 1.626 0.2386 -0.0997 -0.1957 + 9040TIP3 H149679 -0.042 6.056 1.634 0.2566 -0.0169 0.0207 + 9040TIP3 H249680 0.072 6.137 1.577 0.1768 -0.2657 -0.4932 + 9041TIP3 OH249681 1.437 0.051 8.894 0.5178 -0.4583 -0.3812 + 9041TIP3 H149682 1.367 -0.010 8.873 0.8510 -1.0244 0.1116 + 9041TIP3 H249683 1.398 0.138 8.885 0.0305 -0.7473 -1.0515 + 9042TIP3 OH249684 2.533 2.609 0.597 0.0529 -0.2676 0.4352 + 9042TIP3 H149685 2.596 2.562 0.542 0.6905 0.6188 0.3909 + 9042TIP3 H249686 2.496 2.541 0.654 0.9068 -0.8319 0.3308 + 9043TIP3 OH249687 0.556 3.822 9.253 0.1735 0.0068 0.7406 + 9043TIP3 H149688 0.582 3.874 9.176 1.3498 -1.5927 -0.0091 + 9043TIP3 H249689 0.462 3.835 9.260 -0.1965 -0.7417 -1.7769 + 9044TIP3 OH249690 5.856 1.026 2.000 -0.7716 -0.0782 0.7032 + 9044TIP3 H149691 5.924 1.044 2.065 -1.4548 1.2980 1.0741 + 9044TIP3 H249692 5.896 1.051 1.916 0.3158 -2.3953 0.4556 + 9045TIP3 OH249693 6.975 0.517 0.926 -0.1729 -0.1085 0.1986 + 9045TIP3 H149694 6.912 0.588 0.918 0.7726 0.6276 -1.0189 + 9045TIP3 H249695 6.943 0.465 1.000 -1.0049 1.4401 0.9838 + 9046TIP3 OH249696 1.076 1.745 1.717 0.5777 -0.1561 -0.3622 + 9046TIP3 H149697 1.003 1.742 1.655 -0.0492 1.6253 0.2274 + 9046TIP3 H249698 1.140 1.803 1.675 2.6516 -3.2407 -1.8105 + 9047TIP3 OH249699 0.932 1.785 9.943 0.0218 -0.4975 0.4667 + 9047TIP3 H149700 0.952 1.821 10.030 1.2891 -1.0224 0.4171 + 9047TIP3 H249701 0.980 1.702 9.940 -1.5450 -1.4341 -0.0308 + 9048TIP3 OH249702 0.609 7.057 0.324 0.2277 -0.5725 0.3329 + 9048TIP3 H149703 0.662 7.110 0.384 1.4824 2.7369 -3.2829 + 9048TIP3 H249704 0.523 7.100 0.325 -0.0799 -1.1759 0.4714 + 9049TIP3 OH249705 1.710 3.979 6.316 0.5486 -0.4089 -0.8458 + 9049TIP3 H149706 1.658 4.033 6.375 -2.3078 -0.5064 -3.0209 + 9049TIP3 H249707 1.780 4.037 6.287 -0.3085 0.9512 -0.3435 + 9050TIP3 OH249708 3.653 4.014 8.643 -0.1701 0.1504 0.4778 + 9050TIP3 H149709 3.625 4.050 8.559 0.4544 -0.9484 -0.2128 + 9050TIP3 H249710 3.630 3.922 8.640 1.0428 -0.1957 0.9698 + 9051TIP3 OH249711 2.580 4.525 2.479 0.0883 0.2036 0.0805 + 9051TIP3 H149712 2.497 4.569 2.458 -0.4493 -0.5592 0.5585 + 9051TIP3 H249713 2.638 4.596 2.505 -0.0649 0.8836 -1.2935 + 9052TIP3 OH249714 7.136 0.720 0.555 -0.2140 0.5765 0.2417 + 9052TIP3 H149715 7.137 0.793 0.493 -0.1473 0.7029 0.3901 + 9052TIP3 H249716 7.228 0.708 0.578 -0.2338 0.4987 0.2796 + 9053TIP3 OH249717 3.495 3.657 0.769 -0.2606 -0.7738 -0.2504 + 9053TIP3 H149718 3.514 3.569 0.802 -1.3137 -0.7242 0.5612 + 9053TIP3 H249719 3.406 3.675 0.800 -0.3677 0.2578 -1.1046 + 9054TIP3 OH249720 4.183 1.450 8.655 -0.0271 -0.9856 0.1123 + 9054TIP3 H149721 4.204 1.476 8.744 2.2892 -0.6878 -0.4672 + 9054TIP3 H249722 4.203 1.357 8.651 -0.9190 -1.1906 0.0952 + 9055TIP3 OH249723 2.576 7.523 0.858 0.9544 0.0805 -0.4221 + 9055TIP3 H149724 2.633 7.537 0.934 0.4044 0.8256 -0.1296 + 9055TIP3 H249725 2.493 7.562 0.883 0.4614 -0.5508 -1.0387 + 9056TIP3 OH249726 6.550 7.001 0.935 0.1500 0.7447 0.2883 + 9056TIP3 H149727 6.619 6.983 0.871 -0.2204 0.2646 0.0141 + 9056TIP3 H249728 6.559 6.931 0.999 -1.4445 -0.6384 -0.9033 + 9057TIP3 OH249729 0.677 4.866 7.072 0.4250 -0.6007 0.9223 + 9057TIP3 H149730 0.748 4.805 7.054 -0.2429 -1.2782 0.5555 + 9057TIP3 H249731 0.624 4.823 7.140 -0.9321 -1.1716 -0.4426 + 9058TIP3 OH249732 0.643 4.022 9.963 0.1537 -0.0413 -0.0610 + 9058TIP3 H149733 0.638 4.018 9.867 1.1277 1.2718 -0.1919 + 9058TIP3 H249734 0.571 4.079 9.989 1.3827 1.6903 -0.2578 + 9059TIP3 OH249735 1.423 3.925 7.145 -0.5776 -0.3975 0.5057 + 9059TIP3 H149736 1.336 3.896 7.117 -0.6661 -0.1604 0.5267 + 9059TIP3 H249737 1.408 3.963 7.232 -0.9450 2.0464 -0.5491 + 9060TIP3 OH249738 0.481 3.860 8.731 1.0920 0.3908 0.3043 + 9060TIP3 H149739 0.430 3.935 8.762 0.3465 0.0642 -0.0922 + 9060TIP3 H249740 0.566 3.897 8.706 0.4655 1.2533 -0.6596 + 9061TIP3 OH249741 3.544 0.254 2.305 0.1012 0.5667 -0.4257 + 9061TIP3 H149742 3.524 0.163 2.328 0.1629 0.6867 0.1201 + 9061TIP3 H249743 3.461 0.300 2.312 0.3247 0.8457 0.7834 + 9062TIP3 OH249744 3.114 6.577 9.029 -0.7465 -0.1259 0.0540 + 9062TIP3 H149745 3.078 6.584 8.941 0.2566 1.5432 -0.2628 + 9062TIP3 H249746 3.079 6.654 9.075 0.4547 0.1905 0.4595 + 9063TIP3 OH249747 0.054 3.068 1.135 -0.5099 -0.3454 -0.7510 + 9063TIP3 H149748 -0.006 3.118 1.080 0.8208 -0.1993 -2.1313 + 9063TIP3 H249749 0.110 3.021 1.074 -0.2161 -1.7115 0.5110 + 9064TIP3 OH249750 6.640 2.982 0.676 0.0529 -0.0475 -0.1868 + 9064TIP3 H149751 6.713 2.947 0.625 -0.1376 -1.2270 0.3251 + 9064TIP3 H249752 6.647 3.077 0.665 0.1149 -0.2398 -2.2684 + 9065TIP3 OH249753 2.167 2.635 9.884 -0.3771 -0.1322 0.2456 + 9065TIP3 H149754 2.209 2.564 9.933 -0.6765 0.0153 0.7219 + 9065TIP3 H249755 2.159 2.601 9.795 1.1621 0.0073 0.0261 + 9066TIP3 OH249756 4.918 2.059 2.176 -0.2205 -0.3713 0.4011 + 9066TIP3 H149757 4.958 2.144 2.196 -0.5654 -0.0391 -0.2802 + 9066TIP3 H249758 4.831 2.065 2.216 -0.0320 -0.6274 0.8489 + 9067TIP3 OH249759 0.871 2.736 6.647 -0.0626 0.5333 0.3132 + 9067TIP3 H149760 0.954 2.724 6.695 -0.2275 -1.6915 0.1600 + 9067TIP3 H249761 0.871 2.665 6.583 -1.8329 0.8715 -0.0910 + 9068TIP3 OH249762 2.726 1.326 6.849 -0.0176 0.0629 -0.6295 + 9068TIP3 H149763 2.644 1.375 6.855 0.5227 1.2753 -2.3028 + 9068TIP3 H249764 2.706 1.240 6.884 -1.7793 0.5903 -0.2669 + 9069TIP3 OH249765 0.296 4.326 2.474 -0.1855 0.2981 0.3261 + 9069TIP3 H149766 0.266 4.263 2.539 -1.9573 1.6731 0.9272 + 9069TIP3 H249767 0.244 4.405 2.491 0.9029 1.4465 -1.3280 + 9070TIP3 OH249768 3.844 2.008 9.272 -0.3651 0.5321 0.8154 + 9070TIP3 H149769 3.805 1.968 9.194 1.0232 1.1285 -0.2325 + 9070TIP3 H249770 3.799 2.092 9.280 -1.4301 -0.0813 1.4562 + 9071TIP3 OH249771 7.207 0.772 9.367 -0.0317 0.1149 -0.2260 + 9071TIP3 H149772 7.190 0.865 9.354 0.1745 0.1109 -0.5575 + 9071TIP3 H249773 7.291 0.769 9.412 0.2148 0.0768 -0.6857 + 9072TIP3 OH249774 4.591 4.308 6.979 -0.0229 0.3013 -0.4181 + 9072TIP3 H149775 4.511 4.351 6.948 -0.4667 -0.1196 0.1310 + 9072TIP3 H249776 4.608 4.241 6.913 -1.4701 -1.1894 0.6320 + 9073TIP3 OH249777 5.711 3.915 9.464 -0.5921 -0.4411 0.3659 + 9073TIP3 H149778 5.739 3.949 9.378 0.7413 -1.1100 0.5089 + 9073TIP3 H249779 5.787 3.928 9.520 -1.5855 0.3401 1.5734 + 9074TIP3 OH249780 4.044 1.293 6.659 0.0118 -0.4776 0.3137 + 9074TIP3 H149781 4.091 1.256 6.734 -2.5404 1.1142 2.9017 + 9074TIP3 H249782 4.054 1.388 6.669 0.0937 -0.2213 -1.7567 + 9075TIP3 OH249783 4.073 4.947 1.448 -0.4564 0.2792 -0.6381 + 9075TIP3 H149784 4.004 4.928 1.384 1.1128 -3.5335 -1.4988 + 9075TIP3 H249785 4.154 4.938 1.399 0.7501 -0.0890 1.2996 + 9076TIP3 OH249786 3.358 2.642 2.418 -0.4381 0.5489 -0.2556 + 9076TIP3 H149787 3.396 2.575 2.475 -0.4436 0.4200 -0.4021 + 9076TIP3 H249788 3.308 2.699 2.476 0.9458 1.4207 0.1318 + 9077TIP3 OH249789 3.197 5.235 1.318 -0.4564 -0.3380 -0.5033 + 9077TIP3 H149790 3.256 5.217 1.391 1.6618 2.2617 -1.4042 + 9077TIP3 H249791 3.207 5.160 1.260 -0.6272 -1.4899 0.8996 + 9078TIP3 OH249792 6.849 1.997 1.228 0.0630 -0.3278 0.6718 + 9078TIP3 H149793 6.908 1.977 1.155 -0.6324 -0.1357 0.0559 + 9078TIP3 H249794 6.881 2.082 1.261 0.2000 -0.2737 0.4070 + 9079TIP3 OH249795 1.149 2.777 8.503 0.2882 -0.2743 -0.2221 + 9079TIP3 H149796 1.174 2.705 8.445 -3.3114 -1.7015 -0.2553 + 9079TIP3 H249797 1.122 2.847 8.443 2.7344 0.8283 -0.1721 + 9080TIP3 OH249798 4.276 6.238 7.227 0.5890 1.3542 0.4064 + 9080TIP3 H149799 4.280 6.285 7.144 -0.8253 0.2659 -0.3256 + 9080TIP3 H249800 4.339 6.166 7.218 -0.8394 0.1421 -0.5111 + 9081TIP3 OH249801 5.042 4.899 1.155 -0.4089 0.5992 -0.2933 + 9081TIP3 H149802 5.061 4.826 1.214 -1.1123 2.2715 2.1545 + 9081TIP3 H249803 5.124 4.912 1.106 0.6072 -0.1784 1.1119 + 9082TIP3 OH249804 1.743 4.487 8.108 0.3565 0.2745 -0.3705 + 9082TIP3 H149805 1.654 4.455 8.094 0.0554 1.0429 -0.2605 + 9082TIP3 H249806 1.776 4.502 8.020 0.6008 -0.5870 -0.4348 + 9083TIP3 OH249807 7.315 2.232 7.439 -0.4141 0.0968 0.2725 + 9083TIP3 H149808 7.235 2.179 7.445 0.3614 -1.1576 0.1004 + 9083TIP3 H249809 7.316 2.265 7.349 -1.0635 0.6811 0.4724 + 9084TIP3 OH249810 3.032 7.006 9.972 -0.7505 -0.1658 0.8848 + 9084TIP3 H149811 2.964 7.008 10.039 -2.1183 0.1083 -0.4523 + 9084TIP3 H249812 3.017 7.084 9.919 -0.9880 -1.3470 -0.9084 + 9085TIP3 OH249813 6.260 1.308 2.963 0.4639 0.1115 0.2410 + 9085TIP3 H149814 6.216 1.345 3.040 -0.1206 0.5684 -0.3042 + 9085TIP3 H249815 6.191 1.260 2.917 0.3096 1.5570 -1.0850 + 9086TIP3 OH249816 5.946 6.429 2.908 0.2353 -0.0359 -0.1298 + 9086TIP3 H149817 5.922 6.509 2.863 -1.4751 -1.2497 -1.5093 + 9086TIP3 H249818 5.926 6.446 3.000 2.3852 1.9640 0.0528 + 9087TIP3 OH249819 5.104 2.778 2.722 0.0833 -0.3425 0.2506 + 9087TIP3 H149820 5.180 2.795 2.778 2.3916 -2.2206 -2.0591 + 9087TIP3 H249821 5.114 2.687 2.695 -2.7845 -0.5194 -0.5692 + 9088TIP3 OH249822 7.054 0.914 0.161 0.0601 0.0679 -0.3514 + 9088TIP3 H149823 7.018 0.830 0.133 0.7516 -0.1014 -0.7584 + 9088TIP3 H249824 6.993 0.945 0.228 -0.8181 -0.2227 -0.9873 + 9089TIP3 OH249825 2.748 2.083 9.560 -0.2085 0.2037 -0.2607 + 9089TIP3 H149826 2.732 1.989 9.552 -0.8293 0.3328 -0.5669 + 9089TIP3 H249827 2.811 2.090 9.632 -0.9897 -0.3753 0.5073 + 9090TIP3 OH249828 7.032 2.268 2.030 0.1883 0.7749 0.1770 + 9090TIP3 H149829 7.013 2.254 2.122 -0.8441 0.6146 -0.0537 + 9090TIP3 H249830 7.081 2.189 2.004 -0.2252 0.4463 0.3898 + 9091TIP3 OH249831 6.438 2.574 2.909 -1.0733 -0.7344 -0.2501 + 9091TIP3 H149832 6.429 2.500 2.968 -0.1717 -0.4810 0.2327 + 9091TIP3 H249833 6.359 2.626 2.923 -0.9247 -0.7394 0.6535 + 9092TIP3 OH249834 0.746 1.445 9.264 0.0982 0.0824 0.4662 + 9092TIP3 H149835 0.810 1.500 9.310 -0.1452 -0.3474 1.3477 + 9092TIP3 H249836 0.700 1.399 9.334 -0.0915 -0.8118 -0.2306 + 9093TIP3 OH249837 4.644 7.062 9.556 -0.3147 0.8200 -0.5132 + 9093TIP3 H149838 4.739 7.069 9.566 0.3362 -0.6649 -3.9602 + 9093TIP3 H249839 4.620 6.983 9.604 0.4348 0.5470 -0.5777 + 9094TIP3 OH249840 4.491 0.708 7.465 0.0167 -0.8048 -0.0686 + 9094TIP3 H149841 4.457 0.701 7.554 1.5695 -1.0950 0.5221 + 9094TIP3 H249842 4.441 0.780 7.426 -0.0886 -0.1108 1.3041 + 9095TIP3 OH249843 0.761 2.848 2.275 -0.0506 0.2752 0.0309 + 9095TIP3 H149844 0.854 2.834 2.294 0.2290 1.2375 -0.5740 + 9095TIP3 H249845 0.743 2.936 2.307 -0.6348 0.2907 -0.3251 + 9096TIP3 OH249846 4.376 0.645 8.474 -0.0547 0.4060 0.3930 + 9096TIP3 H149847 4.448 0.700 8.505 0.7690 -0.9710 1.0444 + 9096TIP3 H249848 4.302 0.704 8.465 0.4564 1.4041 2.2985 + 9097TIP3 OH249849 0.813 4.414 9.006 -0.0442 0.0287 -0.0652 + 9097TIP3 H149850 0.809 4.424 8.911 -0.0190 2.5970 0.1244 + 9097TIP3 H249851 0.883 4.473 9.033 -1.9098 1.5563 1.7351 + 9098TIP3 OH249852 0.646 3.627 2.697 0.1664 0.2215 0.3278 + 9098TIP3 H149853 0.711 3.592 2.758 -2.4256 0.1991 3.3736 + 9098TIP3 H249854 0.588 3.552 2.679 -0.9841 1.0126 0.5917 + 9099TIP3 OH249855 2.798 5.554 8.398 0.2310 0.1957 0.0843 + 9099TIP3 H149856 2.714 5.582 8.435 0.2268 -0.3990 0.5361 + 9099TIP3 H249857 2.790 5.459 8.387 0.6587 0.2016 -0.3635 + 9100TIP3 OH249858 6.500 6.187 0.179 -0.2262 -0.1717 0.3908 + 9100TIP3 H149859 6.593 6.173 0.197 0.6676 3.0540 -1.0810 + 9100TIP3 H249860 6.497 6.271 0.133 -3.7663 -0.8113 -0.7983 + 9101TIP3 OH249861 1.985 2.773 7.498 0.1193 0.4814 0.1920 + 9101TIP3 H149862 2.034 2.714 7.441 -1.2460 0.6377 -1.2153 + 9101TIP3 H249863 2.019 2.860 7.479 -0.2411 0.5174 -0.3178 + 9102TIP3 OH249864 2.111 0.622 1.248 -0.1618 0.6577 -0.3377 + 9102TIP3 H149865 2.116 0.620 1.344 -0.4823 0.4837 -0.3243 + 9102TIP3 H249866 2.018 0.611 1.229 0.0362 -0.4530 -0.7020 + 9103TIP3 OH249867 1.836 3.978 0.618 -0.4762 -0.4771 -0.0278 + 9103TIP3 H149868 1.848 3.945 0.707 -1.5056 -0.2804 0.1844 + 9103TIP3 H249869 1.774 4.049 0.626 2.5434 2.4466 -0.3080 + 9104TIP3 OH249870 6.386 5.697 3.332 -0.3245 -0.5925 -0.5628 + 9104TIP3 H149871 6.343 5.620 3.370 1.7847 -0.2815 2.8526 + 9104TIP3 H249872 6.324 5.768 3.346 -0.4482 -0.8833 0.4190 + 9105TIP3 OH249873 4.913 0.802 1.805 0.1259 -0.1929 0.3406 + 9105TIP3 H149874 4.918 0.896 1.786 -0.8305 -0.1565 0.2106 + 9105TIP3 H249875 4.819 0.785 1.813 0.3229 -1.0250 0.9403 + 9106TIP3 OH249876 1.141 2.935 7.759 0.1249 0.2599 0.4664 + 9106TIP3 H149877 1.227 2.910 7.726 -0.4772 -0.9847 -0.2210 + 9106TIP3 H249878 1.081 2.913 7.688 -0.6839 1.9972 0.5401 + 9107TIP3 OH249879 5.173 2.970 2.250 0.1501 -0.2711 0.0594 + 9107TIP3 H149880 5.138 2.887 2.219 -2.1105 1.1722 -1.5321 + 9107TIP3 H249881 5.163 2.966 2.346 1.1217 -2.2026 0.1214 + 9108TIP3 OH249882 5.126 0.459 9.739 -0.6650 0.5107 0.6634 + 9108TIP3 H149883 5.153 0.533 9.684 0.2389 -1.5350 -1.8396 + 9108TIP3 H249884 5.049 0.423 9.694 1.3848 -2.5365 -0.6951 + 9109TIP3 OH249885 2.060 5.413 9.627 -0.0339 0.0435 0.6927 + 9109TIP3 H149886 2.053 5.328 9.583 0.2907 -0.0252 0.7733 + 9109TIP3 H249887 2.106 5.469 9.564 -1.1309 0.4541 0.2229 + 9110TIP3 OH249888 0.144 2.202 1.840 0.0701 -0.2053 -0.2932 + 9110TIP3 H149889 0.115 2.273 1.897 -2.2437 -1.4752 0.1985 + 9110TIP3 H249890 0.185 2.247 1.766 1.5262 1.5092 1.4404 + 9111TIP3 OH249891 0.431 4.442 8.147 0.5230 -0.6539 0.4536 + 9111TIP3 H149892 0.341 4.469 8.165 0.8408 -1.7656 4.6869 + 9111TIP3 H249893 0.484 4.518 8.167 0.6765 -0.0804 -1.8043 + 9112TIP3 OH249894 3.060 7.001 9.594 -0.8298 -0.6297 0.1745 + 9112TIP3 H149895 3.098 6.941 9.658 -0.3559 0.8166 1.3214 + 9112TIP3 H249896 3.030 7.076 9.646 1.3179 1.4967 -1.4015 + 9113TIP3 OH249897 2.886 5.595 9.290 0.4487 -0.1930 0.1342 + 9113TIP3 H149898 2.798 5.584 9.254 1.4640 -0.2255 -2.6214 + 9113TIP3 H249899 2.890 5.686 9.317 -0.0209 0.2132 -1.0934 + 9114TIP3 OH249900 6.174 6.332 0.190 0.5016 0.0388 -0.5836 + 9114TIP3 H149901 6.107 6.301 0.251 -1.9676 1.7733 -2.2044 + 9114TIP3 H249902 6.174 6.267 0.120 -1.7006 1.4395 -1.9861 + 9115TIP3 OH249903 2.872 3.193 8.784 -0.4681 -0.8863 0.3350 + 9115TIP3 H149904 2.897 3.103 8.763 0.2345 -0.4113 -1.0094 + 9115TIP3 H249905 2.935 3.247 8.737 -0.6625 0.3190 1.4107 + 9116TIP3 OH249906 4.663 0.213 8.294 0.2344 0.5597 -0.1513 + 9116TIP3 H149907 4.645 0.294 8.341 0.5240 -0.1455 1.2426 + 9116TIP3 H249908 4.603 0.215 8.219 -0.5222 1.5556 0.4500 + 9117TIP3 OH249909 3.360 1.192 8.934 -0.1961 -0.5950 0.3225 + 9117TIP3 H149910 3.380 1.115 8.881 -0.0357 1.8023 -3.4762 + 9117TIP3 H249911 3.445 1.233 8.950 -0.5387 1.0992 -1.7486 + 9118TIP3 OH249912 6.301 2.206 9.774 -0.2829 -0.6420 -0.6504 + 9118TIP3 H149913 6.235 2.253 9.826 -0.7902 -0.3801 -1.5056 + 9118TIP3 H249914 6.281 2.114 9.789 -0.7433 -0.5667 -0.7667 + 9119TIP3 OH249915 6.256 1.264 9.114 0.2323 0.0743 -0.3804 + 9119TIP3 H149916 6.265 1.215 9.196 1.7015 1.9462 0.6846 + 9119TIP3 H249917 6.281 1.202 9.046 -1.0754 -1.5481 0.5520 + 9120TIP3 OH249918 0.506 5.912 9.734 0.0612 -0.4660 -0.1071 + 9120TIP3 H149919 0.534 5.837 9.786 0.1987 0.0663 0.6065 + 9120TIP3 H249920 0.553 5.986 9.772 1.2802 -0.2556 -1.8908 + 9121TIP3 OH249921 1.893 0.155 1.215 -0.2620 -0.8717 0.1640 + 9121TIP3 H149922 1.839 0.221 1.259 0.1649 -0.6608 0.3780 + 9121TIP3 H249923 1.913 0.193 1.130 -0.4970 -0.9718 0.0655 + 9122TIP3 OH249924 1.145 4.085 7.182 -0.1100 -0.5280 -0.6043 + 9122TIP3 H149925 1.137 4.142 7.106 0.9827 0.1659 -0.2212 + 9122TIP3 H249926 1.083 4.013 7.165 0.0239 -0.3291 -2.0701 + 9123TIP3 OH249927 5.219 5.909 8.101 -0.6341 0.2481 0.0947 + 9123TIP3 H149928 5.219 5.814 8.108 -1.2852 0.2838 0.6288 + 9123TIP3 H249929 5.135 5.930 8.061 -1.6966 0.7623 2.4698 + 9124TIP3 OH249930 6.793 3.445 3.034 0.0533 -0.0624 0.1809 + 9124TIP3 H149931 6.762 3.358 3.061 1.6214 -1.0516 -1.0482 + 9124TIP3 H249932 6.865 3.464 3.095 -0.3279 0.4292 0.4881 + 9125TIP3 OH249933 1.360 3.699 0.107 0.0089 0.1152 -0.5157 + 9125TIP3 H149934 1.386 3.607 0.111 3.1943 0.8739 -0.6436 + 9125TIP3 H249935 1.330 3.712 0.018 -3.8201 -1.4250 0.3498 + 9126TIP3 OH249936 2.379 4.735 2.411 0.8684 0.0974 0.9280 + 9126TIP3 H149937 2.311 4.795 2.442 1.5901 1.3415 0.1790 + 9126TIP3 H249938 2.453 4.792 2.389 1.2190 -0.9636 -0.8057 + 9127TIP3 OH249939 7.516 5.327 8.332 0.3220 0.0689 -0.1959 + 9127TIP3 H149940 7.542 5.290 8.417 2.4602 3.4442 0.8020 + 9127TIP3 H249941 7.598 5.356 8.292 -1.0094 2.1001 -1.6370 + 9128TIP3 OH249942 5.171 6.791 9.922 -0.2046 0.1843 -0.2001 + 9128TIP3 H149943 5.164 6.813 10.015 2.1379 -0.1806 0.1206 + 9128TIP3 H249944 5.240 6.725 9.918 1.1467 1.5873 -2.3834 + 9129TIP3 OH249945 3.356 6.830 0.757 0.2930 0.2744 0.0286 + 9129TIP3 H149946 3.274 6.782 0.768 0.4085 0.1847 0.5264 + 9129TIP3 H249947 3.402 6.818 0.841 0.7752 0.3915 -0.2161 + 9130TIP3 OH249948 3.163 5.290 7.186 -0.4992 0.8634 0.2132 + 9130TIP3 H149949 3.133 5.380 7.188 0.2697 1.1161 0.7476 + 9130TIP3 H249950 3.242 5.291 7.132 -0.1513 0.6278 0.7014 + 9131TIP3 OH249951 3.937 5.981 8.524 -0.2498 -0.0750 -0.6393 + 9131TIP3 H149952 3.893 5.924 8.587 0.1892 -1.2725 -1.3863 + 9131TIP3 H249953 4.009 5.928 8.489 0.1243 0.9074 -1.4177 + 9132TIP3 OH249954 6.078 6.775 9.892 0.2696 -0.5280 0.1595 + 9132TIP3 H149955 6.077 6.858 9.844 -2.6991 -0.2960 0.4042 + 9132TIP3 H249956 6.101 6.799 9.981 1.0967 -0.2495 -0.1179 + 9133TIP3 OH249957 3.051 5.257 1.770 -0.0260 -0.4711 0.3066 + 9133TIP3 H149958 3.062 5.209 1.688 0.1401 -1.2749 0.7901 + 9133TIP3 H249959 3.140 5.276 1.800 -0.0594 -1.0396 0.7881 + 9134TIP3 OH249960 6.561 4.731 9.832 -0.0219 0.5036 0.1052 + 9134TIP3 H149961 6.570 4.794 9.903 0.2640 0.3285 0.2262 + 9134TIP3 H249962 6.650 4.700 9.815 -0.3835 -1.8399 1.8786 + 9135TIP3 OH249963 4.847 7.484 1.600 -0.0052 -0.3656 0.2938 + 9135TIP3 H149964 4.861 7.445 1.514 -1.2410 -1.2121 0.4444 + 9135TIP3 H249965 4.894 7.426 1.660 1.3503 0.5513 0.1640 + 9136TIP3 OH249966 4.290 3.248 9.588 0.1216 0.0093 0.3780 + 9136TIP3 H149967 4.217 3.216 9.535 0.0024 -1.2179 1.2252 + 9136TIP3 H249968 4.248 3.291 9.663 0.2889 0.4832 0.2074 + 9137TIP3 OH249969 3.102 6.293 0.690 -0.0907 -0.0962 0.1788 + 9137TIP3 H149970 3.107 6.377 0.645 -0.0307 -0.0340 0.3001 + 9137TIP3 H249971 3.099 6.228 0.620 -4.5833 0.1329 -0.1622 + 9138TIP3 OH249972 0.578 3.261 0.372 0.1994 -0.0942 -0.1909 + 9138TIP3 H149973 0.672 3.281 0.370 1.1475 -3.6943 0.9195 + 9138TIP3 H249974 0.550 3.284 0.461 0.8578 -1.8886 0.5179 + 9139TIP3 OH249975 4.822 5.087 0.360 -0.2678 -0.6919 -0.7638 + 9139TIP3 H149976 4.902 5.085 0.307 2.1003 -2.5233 2.4858 + 9139TIP3 H249977 4.768 5.016 0.325 -0.6858 0.6484 -3.0843 + 9140TIP3 OH249978 7.377 2.687 9.827 0.2218 -0.0785 -0.4869 + 9140TIP3 H149979 7.423 2.606 9.847 1.1390 0.5269 -0.0734 + 9140TIP3 H249980 7.383 2.695 9.732 -1.8893 -1.6469 -0.8104 + 9141TIP3 OH249981 2.865 2.920 0.194 -0.8280 0.0196 -0.2043 + 9141TIP3 H149982 2.788 2.863 0.186 -0.6645 -0.4119 1.0467 + 9141TIP3 H249983 2.902 2.898 0.280 0.7043 0.2084 -0.7790 + 9142TIP3 OH249984 4.188 6.545 1.417 0.5325 -0.0449 0.8833 + 9142TIP3 H149985 4.168 6.455 1.392 -1.2845 0.6088 -0.2046 + 9142TIP3 H249986 4.251 6.575 1.351 1.0945 -0.4787 1.2132 + 9143TIP3 OH249987 6.491 1.471 3.032 -0.0043 -0.2397 -0.2864 + 9143TIP3 H149988 6.417 1.435 2.982 0.0151 -0.6915 0.0057 + 9143TIP3 H249989 6.464 1.560 3.053 -0.6839 -0.5630 0.2462 + 9144TIP3 OH249990 0.290 1.320 8.237 -0.2708 -0.2464 0.1687 + 9144TIP3 H149991 0.355 1.293 8.301 -0.5320 -1.4638 -0.0512 + 9144TIP3 H249992 0.319 1.281 8.155 -0.7249 0.0685 -0.1503 + 9145TIP3 OH249993 7.367 0.794 0.275 0.1159 0.4910 -0.3363 + 9145TIP3 H149994 7.300 0.853 0.310 1.0395 0.6643 1.2550 + 9145TIP3 H249995 7.414 0.846 0.210 -0.4266 0.8028 -0.4828 + 9146TIP3 OH249996 3.789 0.715 8.289 -0.3457 -0.1853 0.3353 + 9146TIP3 H149997 3.836 0.777 8.233 -0.4935 0.3960 0.8333 + 9146TIP3 H249998 3.793 0.632 8.242 -0.2846 0.2383 -0.4263 + 9147TIP3 OH249999 5.148 2.857 0.915 -0.7361 0.0899 0.0743 + 9147TIP3 H150000 5.144 2.762 0.911 -1.1359 0.0570 1.0190 + 9147TIP3 H250001 5.073 2.882 0.971 0.0291 0.8712 0.7779 + 9148TIP3 OH250002 2.908 1.237 0.553 0.4130 -0.6463 -0.3620 + 9148TIP3 H150003 2.888 1.191 0.634 -1.7580 -0.9084 -0.9651 + 9148TIP3 H250004 2.901 1.330 0.575 -0.3439 -0.7204 -0.2679 + 9149TIP3 OH250005 6.979 6.132 8.858 0.2699 -0.3055 0.1688 + 9149TIP3 H150006 7.045 6.072 8.894 0.1609 -0.2199 0.5139 + 9149TIP3 H250007 7.020 6.218 8.864 0.7616 -0.4281 -1.0994 + 9150TIP3 OH250008 0.437 1.135 8.807 -0.3110 0.4747 0.0807 + 9150TIP3 H150009 0.396 1.049 8.816 -0.3408 0.5221 0.4320 + 9150TIP3 H250010 0.380 1.183 8.747 0.7004 -0.3570 -1.6274 + 9151TIP3 OH250011 7.333 2.427 7.930 0.1869 0.1615 -0.3703 + 9151TIP3 H150012 7.426 2.405 7.931 -0.0396 -0.9206 -0.6326 + 9151TIP3 H250013 7.311 2.446 8.021 0.7910 1.0156 -0.4005 + 9152TIP3 OH250014 4.929 0.383 1.210 -0.3253 -0.3008 -0.2404 + 9152TIP3 H150015 4.944 0.475 1.231 -1.9193 0.1969 -1.1657 + 9152TIP3 H250016 5.007 0.356 1.162 0.1144 0.5935 -0.0439 + 9153TIP3 OH250017 0.732 1.799 1.910 0.2661 0.0738 -0.2861 + 9153TIP3 H150018 0.644 1.773 1.882 0.5919 -0.2558 -1.0304 + 9153TIP3 H250019 0.791 1.757 1.846 0.9601 0.2964 0.1998 + 9154TIP3 OH250020 1.197 0.628 2.394 0.3615 -0.4650 0.1202 + 9154TIP3 H150021 1.196 0.720 2.423 -0.5263 -0.0941 -1.0344 + 9154TIP3 H250022 1.252 0.584 2.459 -0.5811 0.5548 1.6886 + 9155TIP3 OH250023 0.775 4.937 9.874 0.3745 -0.2283 -0.3526 + 9155TIP3 H150024 0.690 4.974 9.899 0.4271 0.8120 -1.6061 + 9155TIP3 H250025 0.826 4.936 9.955 -0.9098 -1.1564 0.4986 + 9156TIP3 OH250026 6.042 6.635 1.467 -0.1093 -0.3824 0.5260 + 9156TIP3 H150027 6.121 6.676 1.500 -0.5852 0.8822 0.1348 + 9156TIP3 H250028 6.035 6.553 1.516 2.4839 -1.4949 -0.7952 + 9157TIP3 OH250029 1.215 0.688 7.534 0.1684 0.1251 -0.0381 + 9157TIP3 H150030 1.291 0.720 7.487 -0.9079 2.0024 -0.6176 + 9157TIP3 H250031 1.152 0.666 7.465 0.5371 -2.4853 0.3845 + 9158TIP3 OH250032 1.708 5.631 9.803 0.5116 0.2606 0.2883 + 9158TIP3 H150033 1.756 5.565 9.754 1.1770 0.2878 0.8880 + 9158TIP3 H250034 1.618 5.598 9.806 0.1164 0.9492 -2.1433 + 9159TIP3 OH250035 2.492 0.611 0.284 0.6370 -0.0569 -0.2456 + 9159TIP3 H150036 2.399 0.632 0.276 0.1775 -0.8397 2.2226 + 9159TIP3 H250037 2.535 0.666 0.219 -1.4589 1.0484 -0.7674 + 9160TIP3 OH250038 4.957 0.989 2.858 0.2861 0.5972 -0.4935 + 9160TIP3 H150039 4.884 0.962 2.803 1.2110 2.3383 -2.7295 + 9160TIP3 H250040 4.925 1.066 2.905 0.0917 0.2279 -0.0167 + 9161TIP3 OH250041 5.245 1.800 8.488 0.2502 -0.3025 0.1918 + 9161TIP3 H150042 5.302 1.831 8.558 0.5057 -1.5617 0.5635 + 9161TIP3 H250043 5.248 1.870 8.422 1.1178 0.2670 0.8188 + 9162TIP3 OH250044 1.175 6.379 2.279 0.4111 0.4790 -0.2642 + 9162TIP3 H150045 1.225 6.343 2.351 0.0815 0.5032 -0.0207 + 9162TIP3 H250046 1.107 6.433 2.320 -2.1757 -2.4013 -0.3328 + 9163TIP3 OH250047 4.818 6.921 7.009 0.3086 -0.6355 0.0995 + 9163TIP3 H150048 4.733 6.891 6.975 -0.0795 -1.3775 1.6201 + 9163TIP3 H250049 4.846 6.988 6.948 -0.9726 -0.9814 -0.9186 + 9164TIP3 OH250050 0.735 4.930 0.970 0.0709 -0.4548 0.0697 + 9164TIP3 H150051 0.667 4.878 0.928 -1.2098 -0.1229 1.6409 + 9164TIP3 H250052 0.762 4.993 0.904 -3.0249 1.1232 0.1720 + 9165TIP3 OH250053 3.010 7.220 2.292 -0.5610 -0.1649 0.1509 + 9165TIP3 H150054 3.095 7.178 2.302 -0.3560 0.2019 -0.0150 + 9165TIP3 H250055 2.947 7.148 2.291 -0.0138 -0.7165 -2.9775 + 9166TIP3 OH250056 7.276 6.369 8.632 -0.3457 0.1598 -0.5074 + 9166TIP3 H150057 7.206 6.385 8.569 -0.3359 0.8944 -0.3331 + 9166TIP3 H250058 7.286 6.452 8.679 -1.8373 -0.9492 1.9717 + 9167TIP3 OH250059 0.796 4.439 8.012 -0.2122 -0.4377 0.8846 + 9167TIP3 H150060 0.747 4.505 7.963 1.0379 0.8773 1.3372 + 9167TIP3 H250061 0.822 4.375 7.946 0.9246 0.9899 -0.1316 + 9168TIP3 OH250062 4.692 1.905 6.891 0.3381 -0.1491 -0.1808 + 9168TIP3 H150063 4.705 1.977 6.953 2.4765 -0.0450 -0.6953 + 9168TIP3 H250064 4.625 1.937 6.830 -0.0691 0.6559 0.6620 + 9169TIP3 OH250065 4.351 1.580 9.244 -0.0421 0.1772 -0.2121 + 9169TIP3 H150066 4.414 1.544 9.305 -0.5899 -1.3714 -0.5246 + 9169TIP3 H250067 4.307 1.650 9.293 -0.2433 -0.8079 1.0596 + 9170TIP3 OH250068 6.773 5.124 10.014 0.3387 -0.1758 -0.0352 + 9170TIP3 H150069 6.804 5.202 10.059 0.7950 0.7113 -1.7909 + 9170TIP3 H250070 6.719 5.158 9.942 -0.9830 -1.5548 0.2547 + 9171TIP3 OH250071 7.535 1.438 0.869 -0.5948 0.2814 0.1098 + 9171TIP3 H150072 7.625 1.469 0.873 -1.1117 1.8442 0.4698 + 9171TIP3 H250073 7.539 1.356 0.821 1.0981 -0.0086 0.7108 + 9172TIP3 OH250074 7.544 2.192 2.752 -0.3910 -0.6190 -0.6791 + 9172TIP3 H150075 7.611 2.222 2.814 0.1465 -0.7197 -1.2031 + 9172TIP3 H250076 7.567 2.101 2.734 -1.5858 -1.1455 0.3299 + 9173TIP3 OH250077 4.302 2.049 0.097 -0.2108 0.0937 0.4030 + 9173TIP3 H150078 4.303 2.113 0.026 0.0902 0.3574 0.6419 + 9173TIP3 H250079 4.355 2.088 0.166 -1.7979 0.5662 1.4165 + 9174TIP3 OH250080 5.081 7.253 3.471 0.1295 0.1752 0.3598 + 9174TIP3 H150081 5.029 7.266 3.550 -1.8580 -0.5722 -0.7476 + 9174TIP3 H250082 5.047 7.317 3.409 1.1324 0.2267 -0.1582 + 9175TIP3 OH250083 6.455 3.181 0.355 -0.1427 -0.1626 0.0954 + 9175TIP3 H150084 6.513 3.121 0.307 -0.9697 -0.8639 -0.0569 + 9175TIP3 H250085 6.396 3.215 0.288 -2.3296 -2.3408 0.7490 + 9176TIP3 OH250086 1.853 0.487 9.736 0.5306 -0.1484 -0.4238 + 9176TIP3 H150087 1.912 0.435 9.681 0.7417 -0.3975 0.0328 + 9176TIP3 H250088 1.766 0.454 9.715 0.7059 -1.0511 0.2460 + 9177TIP3 OH250089 5.257 7.247 2.349 0.4618 -0.2304 -0.4523 + 9177TIP3 H150090 5.346 7.217 2.332 0.4184 -0.7635 0.2268 + 9177TIP3 H250091 5.239 7.310 2.279 1.7570 0.7117 0.0389 + 9178TIP3 OH250092 5.558 2.781 9.353 0.5059 0.2536 -0.4884 + 9178TIP3 H150093 5.618 2.809 9.422 -1.8326 -0.4095 1.9932 + 9178TIP3 H250094 5.564 2.686 9.351 -0.4422 0.1764 -0.2018 + 9179TIP3 OH250095 2.444 2.170 7.928 0.0860 -0.2297 0.2565 + 9179TIP3 H150096 2.386 2.094 7.934 -1.8732 0.9537 -2.0798 + 9179TIP3 H250097 2.503 2.148 7.856 -0.6217 0.5016 -0.5645 + 9180TIP3 OH250098 3.501 0.782 0.759 0.2913 -0.5305 0.1025 + 9180TIP3 H150099 3.456 0.864 0.737 -1.3691 -1.6152 -0.7163 + 9180TIP3 H250100 3.552 0.761 0.681 0.4149 -0.4884 0.1706 + 9181TIP3 OH250101 2.512 2.640 0.245 -0.2664 -0.4406 -0.2684 + 9181TIP3 H150102 2.465 2.640 0.161 -1.1031 -1.4831 0.1814 + 9181TIP3 H250103 2.597 2.601 0.224 0.1327 0.7401 -0.9328 + 9182TIP3 OH250104 4.298 0.768 1.894 0.0364 -0.5995 0.0045 + 9182TIP3 H150105 4.326 0.766 1.985 -0.1794 2.3593 0.2204 + 9182TIP3 H250106 4.205 0.792 1.898 0.3195 0.7563 -0.9974 + 9183TIP3 OH250107 5.898 3.423 0.478 0.2158 -0.0803 -0.2803 + 9183TIP3 H150108 5.948 3.504 0.473 -1.2730 0.8416 -0.8985 + 9183TIP3 H250109 5.807 3.450 0.467 -0.4386 -1.7010 0.7264 + 9184TIP3 OH250110 5.423 3.211 2.350 -0.4362 -0.2778 -0.4063 + 9184TIP3 H150111 5.427 3.132 2.404 -0.5966 -0.4305 -0.6180 + 9184TIP3 H250112 5.512 3.222 2.317 -1.0056 -2.0431 -2.7696 + 9185TIP3 OH250113 0.354 2.097 2.372 -0.7173 0.1014 0.2377 + 9185TIP3 H150114 0.385 2.124 2.286 -0.0872 -3.0825 -0.6727 + 9185TIP3 H250115 0.260 2.080 2.360 -0.8385 0.6006 0.4572 + 9186TIP3 OH250116 4.947 2.695 7.761 -0.0785 -0.0222 0.2774 + 9186TIP3 H150117 4.921 2.636 7.690 -0.8732 1.7173 -0.9252 + 9186TIP3 H250118 4.869 2.702 7.816 0.2362 -0.5984 0.8186 + 9187TIP3 OH250119 3.399 2.516 1.290 0.0531 0.2917 -0.0609 + 9187TIP3 H150120 3.315 2.533 1.333 -0.8912 0.5993 -1.9090 + 9187TIP3 H250121 3.425 2.429 1.320 -0.5963 0.4636 1.0328 + 9188TIP3 OH250122 0.488 7.212 1.967 0.0189 0.6773 -0.1827 + 9188TIP3 H150123 0.563 7.215 2.027 -0.6173 0.4979 0.6426 + 9188TIP3 H250124 0.527 7.222 1.880 0.9679 0.9165 0.2497 + 9189TIP3 OH250125 1.867 0.475 2.058 0.3779 0.0163 -0.1880 + 9189TIP3 H150126 1.875 0.561 2.098 -1.1356 -0.2198 0.6657 + 9189TIP3 H250127 1.787 0.479 2.006 0.5107 -0.7472 -0.4718 + 9190TIP3 OH250128 7.504 4.728 0.636 -0.0559 -0.1161 -0.7661 + 9190TIP3 H150129 7.443 4.663 0.668 -0.3121 0.1559 -0.7009 + 9190TIP3 H250130 7.586 4.680 0.622 -1.0249 -1.1507 -3.6246 + 9191TIP3 OH250131 0.234 0.658 8.368 0.0489 0.0701 0.6036 + 9191TIP3 H150132 0.256 0.740 8.324 0.8936 -0.8218 -0.6870 + 9191TIP3 H250133 0.251 0.675 8.461 -2.7343 2.3099 0.8237 + 9192TIP3 OH250134 6.105 3.003 0.503 -0.3523 0.2986 -0.0366 + 9192TIP3 H150135 6.136 2.985 0.591 -0.9970 2.3282 0.6522 + 9192TIP3 H250136 6.012 2.980 0.505 0.0990 -1.8324 -0.9008 + 9193TIP3 OH250137 0.882 6.092 8.001 0.0363 -0.2959 0.5135 + 9193TIP3 H150138 0.860 6.147 8.076 2.2916 -0.3305 1.2717 + 9193TIP3 H250139 0.976 6.074 8.011 0.1093 -1.4023 -1.6043 + 9194TIP3 OH250140 4.999 5.006 7.193 0.4351 0.4618 -0.3499 + 9194TIP3 H150141 5.087 5.044 7.195 -0.1442 1.8414 1.3131 + 9194TIP3 H250142 4.956 5.049 7.119 0.9170 0.3279 -0.7122 + 9195TIP3 OH250143 4.826 5.994 8.149 -0.1724 0.3533 -0.0846 + 9195TIP3 H150144 4.757 6.044 8.192 0.5574 0.9809 0.3840 + 9195TIP3 H250145 4.805 5.903 8.167 0.8386 0.6023 2.8136 + 9196TIP3 OH250146 3.422 6.406 8.751 0.1456 -0.0629 0.4110 + 9196TIP3 H150147 3.340 6.357 8.759 -0.1031 0.5970 2.2461 + 9196TIP3 H250148 3.486 6.355 8.799 -0.0192 1.1473 1.9831 + 9197TIP3 OH250149 5.504 7.129 8.418 0.0025 0.1267 -0.6552 + 9197TIP3 H150150 5.452 7.186 8.361 0.0526 0.2736 -0.5566 + 9197TIP3 H250151 5.518 7.049 8.367 -0.7792 -0.1318 -0.4763 + 9198TIP3 OH250152 2.202 7.007 8.115 0.1541 0.0786 0.1410 + 9198TIP3 H150153 2.235 7.082 8.165 0.4079 0.1762 -0.1747 + 9198TIP3 H250154 2.108 7.022 8.109 0.1225 0.0802 0.5707 + 9199TIP3 OH250155 3.522 3.843 2.617 -0.0343 -0.1846 -0.0991 + 9199TIP3 H150156 3.472 3.856 2.698 0.9364 -0.8252 0.6455 + 9199TIP3 H250157 3.457 3.820 2.551 -0.7638 -0.6663 0.7613 + 9200TIP3 OH250158 1.692 2.524 1.246 0.7773 -0.6171 0.4982 + 9200TIP3 H150159 1.616 2.556 1.294 -0.0310 -0.1919 -1.0106 + 9200TIP3 H250160 1.708 2.590 1.179 0.2834 -2.3827 -1.4476 + 9201TIP3 OH250161 1.006 0.645 8.184 0.0358 -0.3276 -0.0124 + 9201TIP3 H150162 0.943 0.701 8.230 0.7741 0.4125 0.1243 + 9201TIP3 H250163 0.962 0.621 8.103 -0.6915 -0.3882 0.3899 + 9202TIP3 OH250164 3.519 4.299 7.157 0.1458 0.2116 0.1199 + 9202TIP3 H150165 3.522 4.311 7.062 -2.7548 0.2014 -0.0390 + 9202TIP3 H250166 3.520 4.204 7.169 -1.2387 0.1577 -0.0408 + 9203TIP3 OH250167 0.744 3.668 7.027 -0.1346 -0.3727 0.5929 + 9203TIP3 H150168 0.761 3.625 6.943 -0.8590 -0.4249 0.4660 + 9203TIP3 H250169 0.733 3.761 7.005 -2.0665 -0.6062 0.3519 + 9204TIP3 OH250170 2.323 7.150 6.789 0.3093 -0.1017 -0.4104 + 9204TIP3 H150171 2.288 7.239 6.786 0.1920 -0.1712 -1.6536 + 9204TIP3 H250172 2.252 7.098 6.828 0.6103 0.4219 0.9080 + 9205TIP3 OH250173 3.202 6.300 9.107 -0.5726 0.3742 -0.0562 + 9205TIP3 H150174 3.239 6.286 9.194 0.1800 -1.7392 -0.6512 + 9205TIP3 H250175 3.217 6.393 9.089 1.2100 0.3733 1.2044 + 9206TIP3 OH250176 5.357 4.277 0.956 -0.0937 -0.4939 -0.5995 + 9206TIP3 H150177 5.415 4.308 1.025 -0.7689 0.0281 -0.2452 + 9206TIP3 H250178 5.397 4.196 0.925 -0.0110 -0.9788 0.7123 + 9207TIP3 OH250179 4.894 0.796 9.461 -0.5866 -0.4448 -0.1526 + 9207TIP3 H150180 4.893 0.705 9.490 -1.0061 -0.7353 -1.0338 + 9207TIP3 H250181 4.955 0.840 9.521 0.1894 -1.4520 -0.1732 + 9208TIP3 OH250182 3.912 0.199 7.469 -0.3727 0.1497 0.0133 + 9208TIP3 H150183 3.827 0.163 7.496 0.4446 -1.4002 0.6279 + 9208TIP3 H250184 3.935 0.261 7.539 -1.8703 2.0989 -1.1363 + 9209TIP3 OH250185 5.065 4.561 9.639 0.3183 -0.1554 0.3752 + 9209TIP3 H150186 5.032 4.490 9.694 1.0789 -0.6068 0.2591 + 9209TIP3 H250187 5.079 4.634 9.699 1.2240 -0.6732 0.8046 + 9210TIP3 OH250188 3.935 5.059 8.880 0.1706 -0.6049 -0.1637 + 9210TIP3 H150189 3.879 5.066 8.957 0.4208 -1.0430 0.0686 + 9210TIP3 H250190 3.905 4.980 8.836 -0.2612 -0.1112 -0.7603 + 9211TIP3 OH250191 3.256 3.834 0.637 -0.1309 0.3154 0.2740 + 9211TIP3 H150192 3.217 3.880 0.563 1.8315 1.4871 -0.1021 + 9211TIP3 H250193 3.296 3.903 0.690 3.1311 -0.8571 -0.4285 + 9212TIP3 OH250194 1.358 6.525 7.787 -0.4503 -0.1364 0.2605 + 9212TIP3 H150195 1.441 6.483 7.806 -0.2973 0.0975 0.1083 + 9212TIP3 H250196 1.328 6.484 7.706 1.0166 1.9265 -1.4411 + 9213TIP3 OH250197 1.111 3.438 0.972 0.1294 0.1515 -0.6270 + 9213TIP3 H150198 1.020 3.466 0.962 -0.2472 -0.0098 1.7277 + 9213TIP3 H250199 1.116 3.405 1.062 2.2881 -0.7614 -1.0128 + 9214TIP3 OH250200 3.909 3.612 6.845 0.4383 -0.1305 0.3622 + 9214TIP3 H150201 3.987 3.602 6.900 -0.4044 -1.7490 1.3418 + 9214TIP3 H250202 3.883 3.703 6.859 3.0020 0.9572 -1.2459 + 9215TIP3 OH250203 5.771 6.099 9.391 0.1143 -0.5001 0.0935 + 9215TIP3 H150204 5.847 6.147 9.425 0.5637 -0.8822 -0.3484 + 9215TIP3 H250205 5.765 6.125 9.299 1.4230 -2.5361 -0.6515 + 9216TIP3 OH250206 5.733 3.198 0.108 -0.8484 0.1851 0.2756 + 9216TIP3 H150207 5.817 3.232 0.140 0.4215 -2.3461 -0.1151 + 9216TIP3 H250208 5.710 3.256 0.035 1.7445 -0.2825 -1.0510 + 9217TIP3 OH250209 0.182 5.793 2.238 -0.4416 -0.2792 0.3001 + 9217TIP3 H150210 0.162 5.705 2.206 -0.7715 0.5620 -2.0624 + 9217TIP3 H250211 0.146 5.796 2.326 -3.2561 -1.5558 -0.6867 + 9218TIP3 OH250212 6.156 4.942 7.630 -0.2271 -0.2412 0.1883 + 9218TIP3 H150213 6.235 4.924 7.579 0.5397 -0.3925 1.4148 + 9218TIP3 H250214 6.183 5.007 7.695 -0.7489 -1.2932 1.4981 + 9219TIP3 OH250215 4.936 0.067 2.739 0.7843 0.5026 0.2107 + 9219TIP3 H150216 4.928 -0.028 2.733 -1.8261 0.7010 -0.5063 + 9219TIP3 H250217 5.025 0.081 2.770 1.3809 -2.1504 -0.0507 + 9220TIP3 OH250218 3.620 1.977 7.768 0.4441 0.2774 -0.0379 + 9220TIP3 H150219 3.692 2.039 7.780 0.0469 0.7963 -0.3225 + 9220TIP3 H250220 3.626 1.951 7.676 -0.8048 1.6967 -0.5695 + 9221TIP3 OH250221 6.664 3.531 0.319 -0.1072 -0.3756 -0.6542 + 9221TIP3 H150222 6.600 3.477 0.365 -0.6961 1.1522 0.3754 + 9221TIP3 H250223 6.689 3.598 0.382 2.0942 -0.5654 -1.2330 + 9222TIP3 OH250224 0.908 3.204 0.050 -0.3190 0.0877 0.3515 + 9222TIP3 H150225 0.871 3.132 -0.000 -1.1293 0.5604 0.2552 + 9222TIP3 H250226 0.934 3.164 0.134 1.1492 -0.7243 -0.4511 + 9223TIP3 OH250227 4.010 5.249 7.202 -0.3483 0.6346 -0.2612 + 9223TIP3 H150228 4.065 5.287 7.134 0.0620 1.2656 0.4158 + 9223TIP3 H250229 3.945 5.316 7.222 0.4043 1.0500 0.9634 + 9224TIP3 OH250230 3.952 6.356 2.972 -0.2463 0.1822 0.6694 + 9224TIP3 H150231 3.902 6.436 2.988 0.2720 0.7829 -0.5252 + 9224TIP3 H250232 4.036 6.372 3.015 0.6477 1.2258 -1.3292 + 9225TIP3 OH250233 0.406 2.276 7.730 0.3672 0.0312 -0.1011 + 9225TIP3 H150234 0.356 2.336 7.674 -0.8520 1.6348 2.4850 + 9225TIP3 H250235 0.492 2.318 7.740 0.0625 0.5630 0.3942 + 9226TIP3 OH250236 4.407 4.728 8.437 -0.5602 0.5540 0.5277 + 9226TIP3 H150237 4.333 4.698 8.489 -0.0155 -2.7142 -0.3877 + 9226TIP3 H250238 4.484 4.711 8.492 -0.2168 0.1388 -0.0699 + 9227TIP3 OH250239 6.372 3.856 9.038 -0.3441 -0.3794 -0.6256 + 9227TIP3 H150240 6.386 3.881 8.946 -1.6508 0.5005 -0.6264 + 9227TIP3 H250241 6.424 3.918 9.088 0.1912 -0.7169 -0.7523 + 9228TIP3 OH250242 0.792 7.239 7.393 0.9514 0.2247 0.1709 + 9228TIP3 H150243 0.858 7.300 7.427 -0.7315 2.1367 0.1900 + 9228TIP3 H250244 0.818 7.224 7.302 0.7883 1.9514 -0.1999 + 9229TIP3 OH250245 6.209 5.166 0.196 0.2948 0.1376 0.4824 + 9229TIP3 H150246 6.196 5.153 0.290 -2.1061 -4.3081 -0.1619 + 9229TIP3 H250247 6.126 5.202 0.165 0.4306 -0.0597 -0.1253 + 9230TIP3 OH250248 6.577 5.301 0.450 0.2766 0.2086 0.1493 + 9230TIP3 H150249 6.540 5.354 0.521 2.8142 1.3803 0.7302 + 9230TIP3 H250250 6.540 5.338 0.370 1.2641 2.3219 0.6106 + 9231TIP3 OH250251 0.551 7.130 8.984 0.0097 0.0209 -0.1169 + 9231TIP3 H150252 0.635 7.168 9.008 0.6128 -1.2239 -0.1936 + 9231TIP3 H250253 0.565 7.094 8.897 -0.5563 -0.3760 -0.0512 + 9232TIP3 OH250254 5.402 7.060 8.667 -0.4078 0.7251 -0.3869 + 9232TIP3 H150255 5.394 6.967 8.646 0.1372 0.1933 1.5839 + 9232TIP3 H250256 5.428 7.101 8.584 -0.3688 -0.9027 -1.2243 + 9233TIP3 OH250257 4.665 5.683 9.552 0.1777 0.6152 0.0002 + 9233TIP3 H150258 4.599 5.620 9.522 -0.1383 0.9428 0.0061 + 9233TIP3 H250259 4.636 5.767 9.517 1.0869 0.6245 -0.7713 + 9234TIP3 OH250260 4.125 6.807 0.173 0.7618 -0.8381 0.6206 + 9234TIP3 H150261 4.082 6.752 0.239 -0.2082 0.5410 1.1959 + 9234TIP3 H250262 4.052 6.845 0.123 1.3647 0.4222 0.6716 + 9235TIP3 OH250263 4.681 6.347 7.065 0.2671 0.7798 -0.6362 + 9235TIP3 H150264 4.758 6.294 7.087 -0.9272 -0.4285 0.8764 + 9235TIP3 H250265 4.618 6.284 7.029 -0.4018 1.5624 -0.8743 + 9236TIP3 OH250266 0.348 0.929 9.122 0.0375 -0.9557 -0.2027 + 9236TIP3 H150267 0.302 0.929 9.038 -1.3585 -2.0025 0.5350 + 9236TIP3 H250268 0.279 0.921 9.188 1.2166 -1.8613 0.9851 + 9237TIP3 OH250269 5.243 1.461 1.847 0.6060 -0.5237 -0.0768 + 9237TIP3 H150270 5.155 1.472 1.811 0.3249 1.7991 1.0873 + 9237TIP3 H250271 5.232 1.479 1.941 1.9948 -2.2677 0.4621 + 9238TIP3 OH250272 4.110 3.177 0.979 -1.0093 0.2147 -0.3501 + 9238TIP3 H150273 4.017 3.159 0.992 -0.7851 -0.7120 0.0376 + 9238TIP3 H250274 4.134 3.232 1.054 -0.5843 -2.0225 1.2421 + 9239TIP3 OH250275 3.348 1.677 1.574 0.5626 -0.1762 0.0019 + 9239TIP3 H150276 3.304 1.594 1.587 -2.0377 1.2736 1.3169 + 9239TIP3 H250277 3.411 1.682 1.646 1.9227 -1.6198 -1.0188 + 9240TIP3 OH250278 1.624 2.750 8.889 -0.3771 0.1915 0.5264 + 9240TIP3 H150279 1.716 2.731 8.874 -0.0307 -0.0648 2.5986 + 9240TIP3 H250280 1.625 2.829 8.943 -1.2985 -0.4176 1.4748 + 9241TIP3 OH250281 6.440 2.170 1.314 0.2091 -0.6461 0.0292 + 9241TIP3 H150282 6.485 2.246 1.349 -0.2507 0.4523 -1.6567 + 9241TIP3 H250283 6.508 2.119 1.270 -0.1561 1.4620 -3.2970 + 9242TIP3 OH250284 7.027 1.010 1.126 -0.3661 -0.0327 0.5652 + 9242TIP3 H150285 7.031 0.938 1.189 -0.8063 -0.7349 -0.1950 + 9242TIP3 H250286 6.933 1.027 1.115 -0.3308 -0.5333 -0.5823 + 9243TIP3 OH250287 7.189 7.060 8.706 -0.3873 -0.4581 0.3920 + 9243TIP3 H150288 7.217 6.999 8.775 -1.6605 1.3144 2.6434 + 9243TIP3 H250289 7.158 7.004 8.635 0.1353 -2.4074 1.6344 + 9244TIP3 OH250290 0.042 2.592 2.974 -0.1934 0.4690 -0.5891 + 9244TIP3 H150291 0.110 2.529 2.949 -0.1830 1.1502 -2.4305 + 9244TIP3 H250292 -0.037 2.539 2.983 0.3625 -0.1908 0.6160 + 9245TIP3 OH250293 5.141 3.369 7.464 -0.1086 0.3876 0.1189 + 9245TIP3 H150294 5.120 3.275 7.459 -2.2230 0.7841 0.6154 + 9245TIP3 H250295 5.157 3.394 7.373 -0.0195 -0.3537 -0.0779 + 9246TIP3 OH250296 1.984 5.458 2.093 0.1061 -0.1369 0.3985 + 9246TIP3 H150297 1.972 5.367 2.067 -2.5644 -0.1108 1.2233 + 9246TIP3 H250298 2.012 5.453 2.184 1.2436 -0.1117 0.0670 + 9247TIP3 OH250299 0.774 0.897 7.721 0.2573 0.4493 0.1710 + 9247TIP3 H150300 0.854 0.854 7.691 0.2415 0.2762 0.3787 + 9247TIP3 H250301 0.708 0.829 7.722 -0.0579 0.7369 -0.6384 + 9248TIP3 OH250302 4.970 5.967 9.895 0.1734 -0.6290 0.0958 + 9248TIP3 H150303 4.895 5.991 9.841 0.3129 -0.2824 0.0556 + 9248TIP3 H250304 4.953 6.007 9.980 2.1293 2.9002 -0.9464 + 9249TIP3 OH250305 5.720 0.799 8.288 0.2612 -0.6582 -0.4998 + 9249TIP3 H150306 5.707 0.829 8.198 -1.0439 -0.3330 -0.2236 + 9249TIP3 H250307 5.722 0.703 8.280 0.1141 -0.6344 -0.8799 + 9250TIP3 OH250308 2.716 4.934 9.300 -0.2941 -0.1502 0.0427 + 9250TIP3 H150309 2.763 4.896 9.374 0.1740 1.4843 0.6170 + 9250TIP3 H250310 2.632 4.888 9.300 -0.8507 0.7026 2.4497 + 9251TIP3 OH250311 0.468 6.623 7.086 -0.0427 0.7573 0.2787 + 9251TIP3 H150312 0.399 6.622 7.152 -0.7452 -1.8423 -0.3687 + 9251TIP3 H250313 0.432 6.574 7.012 1.5618 1.5897 -1.1217 + 9252TIP3 OH250314 3.677 1.794 10.097 -0.1473 -0.3569 0.5870 + 9252TIP3 H150315 3.673 1.699 10.102 0.3932 -0.3333 2.8153 + 9252TIP3 H250316 3.603 1.824 10.150 0.4409 0.4193 0.9988 + 9253TIP3 OH250317 6.434 0.598 8.264 -0.6993 0.0783 0.1472 + 9253TIP3 H150318 6.452 0.655 8.190 -1.6141 0.0289 -0.1371 + 9253TIP3 H250319 6.361 0.543 8.234 -1.1385 0.1167 1.1098 + 9254TIP3 OH250320 7.193 1.884 0.103 -0.2615 -0.1807 -0.8781 + 9254TIP3 H150321 7.124 1.872 0.168 -0.4323 -0.2643 -1.0753 + 9254TIP3 H250322 7.147 1.887 0.019 -0.2389 1.8001 -0.8581 + 9255TIP3 OH250323 4.671 4.601 6.962 0.4510 -0.1937 -0.0084 + 9255TIP3 H150324 4.610 4.527 6.962 1.5418 -1.1250 -0.5934 + 9255TIP3 H250325 4.644 4.654 6.887 -2.6720 2.0980 2.4612 + 9256TIP3 OH250326 3.047 3.786 7.610 0.1311 0.0133 1.0778 + 9256TIP3 H150327 2.973 3.815 7.663 0.5668 -1.2484 2.4610 + 9256TIP3 H250328 3.032 3.825 7.524 -2.4093 -0.5865 1.1578 + 9257TIP3 OH250329 4.114 4.715 8.545 -0.2450 0.4544 -0.4057 + 9257TIP3 H150330 4.098 4.799 8.501 -1.6312 1.1305 1.2611 + 9257TIP3 H250331 4.027 4.684 8.568 0.3991 0.2771 2.0252 + 9258TIP3 OH250332 2.305 5.666 0.590 0.2802 0.1133 -0.0600 + 9258TIP3 H150333 2.299 5.620 0.506 -0.0135 0.9130 -0.4892 + 9258TIP3 H250334 2.214 5.682 0.616 0.3655 1.2801 -0.3989 + 9259TIP3 OH250335 6.658 4.311 1.409 -0.1254 0.6755 -0.1483 + 9259TIP3 H150336 6.669 4.221 1.380 2.3121 0.5626 0.8929 + 9259TIP3 H250337 6.709 4.363 1.346 0.0087 1.1032 0.3012 + 9260TIP3 OH250338 5.729 4.096 0.193 0.1471 -0.0368 -0.7568 + 9260TIP3 H150339 5.755 4.045 0.117 -0.1829 -2.6559 0.7770 + 9260TIP3 H250340 5.810 4.116 0.239 0.1135 -1.6867 0.0883 + 9261TIP3 OH250341 3.489 6.283 2.225 0.4823 -0.1035 -0.0272 + 9261TIP3 H150342 3.484 6.345 2.297 0.2046 -0.2063 0.0418 + 9261TIP3 H250343 3.416 6.223 2.239 1.0493 -0.7557 0.1875 + 9262TIP3 OH250344 2.503 6.174 0.739 0.0678 -0.1047 0.1305 + 9262TIP3 H150345 2.485 6.267 0.727 -0.0298 -0.0004 1.0393 + 9262TIP3 H250346 2.590 6.170 0.779 0.8086 -0.4901 -1.4265 + 9263TIP3 OH250347 2.809 3.525 0.966 0.3732 -0.2351 -0.5843 + 9263TIP3 H150348 2.879 3.469 1.000 -0.0045 -1.2101 -1.3866 + 9263TIP3 H250349 2.795 3.495 0.877 -0.2704 0.7405 -0.8254 + 9264TIP3 OH250350 1.578 0.953 7.636 0.3848 0.9265 -0.3194 + 9264TIP3 H150351 1.553 0.937 7.727 -0.3974 0.4230 -0.6138 + 9264TIP3 H250352 1.495 0.974 7.592 0.4059 -1.0504 -1.3889 + 9265TIP3 OH250353 6.499 1.449 7.668 0.0961 -0.0834 0.5899 + 9265TIP3 H150354 6.589 1.481 7.665 0.0761 -0.0640 -0.8322 + 9265TIP3 H250355 6.483 1.414 7.580 -1.6859 1.0295 0.4135 + 9266TIP3 OH250356 7.191 1.292 7.807 -0.1864 -0.2065 -0.0720 + 9266TIP3 H150357 7.272 1.256 7.770 -1.3163 -0.4926 -2.4292 + 9266TIP3 H250358 7.132 1.217 7.814 -0.7903 0.2740 0.0340 + 9267TIP3 OH250359 5.282 3.931 3.272 0.0423 -0.4985 -0.4761 + 9267TIP3 H150360 5.189 3.916 3.290 0.4788 -1.5416 1.1968 + 9267TIP3 H250361 5.297 3.887 3.188 -0.9556 -0.3850 -0.7315 + 9268TIP3 OH250362 6.641 5.389 3.731 0.0368 -0.0715 0.0711 + 9268TIP3 H150363 6.579 5.353 3.668 1.9761 0.1386 -2.1335 + 9268TIP3 H250364 6.594 5.390 3.814 -2.5274 -0.7915 -1.2616 + 9269TIP3 OH250365 4.121 6.378 8.988 -0.0666 0.2943 0.8721 + 9269TIP3 H150366 4.193 6.324 9.019 -0.0881 -0.5324 -0.4215 + 9269TIP3 H250367 4.163 6.450 8.941 -0.0236 -0.6706 -0.6719 + 9270TIP3 OH250368 2.081 1.423 9.228 0.1174 -0.5184 -0.5690 + 9270TIP3 H150369 2.175 1.431 9.209 -0.5767 0.9377 -4.0301 + 9270TIP3 H250370 2.057 1.508 9.265 0.1759 -1.0462 0.7477 + 9271TIP3 OH250371 5.802 5.112 3.318 -0.5016 -0.4259 0.0185 + 9271TIP3 H150372 5.832 5.067 3.397 1.5976 -1.6143 -1.3596 + 9271TIP3 H250373 5.735 5.055 3.281 0.1208 -1.0130 -0.2209 + 9272TIP3 OH250374 5.959 6.738 8.186 -0.0289 0.6398 0.0953 + 9272TIP3 H150375 5.959 6.827 8.220 0.8552 1.1481 -1.1851 + 9272TIP3 H250376 5.870 6.725 8.154 -0.0728 1.1874 -0.0144 + 9273TIP3 OH250377 4.408 6.668 7.858 0.1710 -0.3146 -0.5481 + 9273TIP3 H150378 4.448 6.755 7.862 -1.7223 0.5863 1.4230 + 9273TIP3 H250379 4.475 6.608 7.891 0.7139 0.7578 0.3538 + 9274TIP3 OH250380 7.071 1.886 9.972 -0.0820 -0.2623 -0.2511 + 9274TIP3 H150381 7.031 1.800 9.964 -0.9450 0.1239 -0.1592 + 9274TIP3 H250382 7.106 1.904 9.885 -0.3884 -0.4610 -0.4156 + 9275TIP3 OH250383 4.842 4.689 2.337 0.1393 1.0735 -0.1844 + 9275TIP3 H150384 4.792 4.728 2.409 -1.4736 1.1597 -1.3192 + 9275TIP3 H250385 4.780 4.634 2.291 1.7497 -0.9332 -0.1274 + 9276TIP3 OH250386 5.268 5.060 8.781 -0.1243 0.2024 -0.0613 + 9276TIP3 H150387 5.358 5.081 8.756 -0.0405 -0.2188 -0.1158 + 9276TIP3 H250388 5.263 4.965 8.774 -0.4312 0.1792 0.4214 + 9277TIP3 OH250389 3.983 1.240 8.048 -0.1772 -0.4536 -0.0353 + 9277TIP3 H150390 3.961 1.180 7.977 -1.3801 0.6822 -0.6569 + 9277TIP3 H250391 4.074 1.220 8.070 1.1043 0.7965 -3.5756 + 9278TIP3 OH250392 7.536 0.060 1.389 -0.1585 0.2500 -0.3731 + 9278TIP3 H150393 7.440 0.062 1.392 -0.2417 3.9965 0.1323 + 9278TIP3 H250394 7.562 0.049 1.480 -0.1286 0.0767 -0.4027 + 9279TIP3 OH250395 0.522 5.418 7.793 0.1744 0.1076 0.5696 + 9279TIP3 H150396 0.468 5.469 7.732 -1.6306 1.1736 2.9170 + 9279TIP3 H250397 0.461 5.355 7.831 0.9196 0.3359 2.2146 + 9280TIP3 OH250398 2.654 2.193 0.842 0.2766 -0.4993 0.0717 + 9280TIP3 H150399 2.576 2.154 0.881 1.0327 -1.0881 1.0265 + 9280TIP3 H250400 2.720 2.190 0.911 1.2042 -0.1776 -0.7743 + 9281TIP3 OH250401 3.733 2.417 0.093 0.0608 -0.2567 -0.3480 + 9281TIP3 H150402 3.767 2.448 0.009 -1.1859 2.4108 0.0000 + 9281TIP3 H250403 3.638 2.411 0.079 -0.0453 -0.9126 0.5706 + 9282TIP3 OH250404 2.638 4.364 8.273 -0.1738 -0.1280 -0.5949 + 9282TIP3 H150405 2.627 4.441 8.328 0.6736 0.2577 -0.9417 + 9282TIP3 H250406 2.733 4.352 8.266 -0.1723 0.6647 -3.0510 + 9283TIP3 OH250407 6.630 6.318 9.528 0.4825 0.1349 -0.4182 + 9283TIP3 H150408 6.588 6.397 9.563 -0.0591 -0.4667 0.3166 + 9283TIP3 H250409 6.560 6.253 9.525 0.9855 -0.3967 -0.7757 + 9284TIP3 OH250410 4.251 5.809 8.145 -0.3886 0.9455 -0.5914 + 9284TIP3 H150411 4.211 5.839 8.227 -0.9268 1.3380 -0.9923 + 9284TIP3 H250412 4.286 5.723 8.166 1.5713 1.9671 0.7108 + 9285TIP3 OH250413 5.149 1.619 1.364 0.2282 -0.0723 -0.5789 + 9285TIP3 H150414 5.201 1.682 1.413 -1.8515 0.3300 1.2858 + 9285TIP3 H250415 5.206 1.542 1.356 1.6148 0.8547 0.0341 + 9286TIP3 OH250416 3.002 3.753 2.744 -0.2358 -0.3006 -0.0908 + 9286TIP3 H150417 3.073 3.809 2.713 -0.2974 0.7753 1.5448 + 9286TIP3 H250418 3.039 3.708 2.820 -0.9289 -0.6780 0.0306 + 9287TIP3 OH250419 0.729 2.288 9.884 -0.8181 0.2356 -0.1302 + 9287TIP3 H150420 0.772 2.351 9.827 -0.2807 -0.7182 -0.8136 + 9287TIP3 H250421 0.638 2.285 9.853 -0.4560 -0.5101 -1.1735 + 9288TIP3 OH250422 0.073 0.261 8.036 -0.3388 -0.3625 0.4553 + 9288TIP3 H150423 0.142 0.259 7.970 -1.3318 0.4745 -0.6526 + 9288TIP3 H250424 0.088 0.343 8.084 0.7682 -1.2771 1.7458 + 9289TIP3 OH250425 1.617 3.821 3.053 -0.1692 0.1642 -0.1354 + 9289TIP3 H150426 1.686 3.832 2.988 -1.6933 -0.7571 -1.9843 + 9289TIP3 H250427 1.623 3.730 3.080 -0.0190 0.3508 0.4893 + 9290TIP3 OH250428 4.072 7.227 3.021 -0.1007 -0.3829 0.0777 + 9290TIP3 H150429 4.129 7.245 3.096 1.7488 -1.4242 -0.9726 + 9290TIP3 H250430 4.034 7.141 3.040 -0.2133 -0.3135 0.1633 + 9291TIP3 OH250431 4.299 2.362 6.909 0.0026 -0.1900 0.2496 + 9291TIP3 H150432 4.324 2.279 6.868 -1.1989 -0.9607 1.0090 + 9291TIP3 H250433 4.279 2.419 6.835 1.5348 -0.3213 -0.3066 + 9292TIP3 OH250434 7.152 5.566 1.259 0.1737 -0.0338 -0.2530 + 9292TIP3 H150435 7.137 5.507 1.332 0.9953 -0.3608 -0.3448 + 9292TIP3 H250436 7.196 5.642 1.298 1.4993 -0.6308 -0.5522 + 9293TIP3 OH250437 3.334 5.877 1.645 0.2729 -0.3136 0.1237 + 9293TIP3 H150438 3.336 5.967 1.613 1.5211 0.4040 2.0946 + 9293TIP3 H250439 3.243 5.862 1.669 -0.2760 -0.1718 -1.6660 + 9294TIP3 OH250440 6.770 1.399 2.775 -0.6186 0.0719 0.1507 + 9294TIP3 H150441 6.719 1.319 2.785 -0.3143 -0.0593 0.7179 + 9294TIP3 H250442 6.857 1.376 2.810 -0.0589 0.1841 -1.1003 + 9295TIP3 OH250443 5.016 2.345 2.309 0.1898 -0.2430 0.5024 + 9295TIP3 H150444 4.949 2.387 2.255 0.3822 -1.0473 -0.3796 + 9295TIP3 H250445 4.968 2.310 2.384 -0.1959 0.1941 0.4626 + 9296TIP3 OH250446 0.485 2.256 9.746 0.2008 -0.3987 0.2563 + 9296TIP3 H150447 0.480 2.338 9.697 -0.0956 -0.7565 -0.3197 + 9296TIP3 H250448 0.508 2.190 9.681 1.4763 -0.6203 0.9043 + 9297TIP3 OH250449 6.189 2.522 3.038 0.1740 0.4820 -0.1933 + 9297TIP3 H150450 6.106 2.555 3.072 0.9784 1.7020 0.6664 + 9297TIP3 H250451 6.166 2.443 2.990 -1.4649 0.7402 0.1317 + 9298TIP3 OH250452 7.494 6.101 2.984 -0.0550 -0.1641 0.0105 + 9298TIP3 H150453 7.584 6.092 2.954 -0.1637 -0.4758 -0.2359 + 9298TIP3 H250454 7.495 6.175 3.044 -0.0229 1.2122 -1.6096 + 9299TIP3 OH250455 1.900 0.880 3.012 -0.0387 -0.2157 -0.3293 + 9299TIP3 H150456 1.824 0.839 2.970 0.6609 -4.5656 2.0001 + 9299TIP3 H250457 1.975 0.850 2.961 0.3893 -0.0019 0.1616 + 9300TIP3 OH250458 2.133 1.211 9.419 0.0282 -0.3162 -0.3888 + 9300TIP3 H150459 2.127 1.301 9.388 0.1548 -0.1700 0.0146 + 9300TIP3 H250460 2.081 1.161 9.356 -2.2483 0.3805 0.8176 + 9301TIP3 OH250461 1.821 1.367 9.195 -0.5376 -0.0031 -1.0600 + 9301TIP3 H150462 1.798 1.352 9.287 -0.3248 -1.2757 -1.1943 + 9301TIP3 H250463 1.907 1.409 9.199 -2.3129 3.9730 -0.5855 + 9302TIP3 OH250464 0.800 6.729 7.230 -0.4978 0.4439 -0.0593 + 9302TIP3 H150465 0.808 6.683 7.314 0.6303 0.1815 -0.2968 + 9302TIP3 H250466 0.842 6.671 7.167 1.5575 2.0194 -0.2702 + 9303TIP3 OH250467 4.413 0.226 0.642 0.0789 -0.2223 0.3162 + 9303TIP3 H150468 4.327 0.262 0.661 0.4950 -0.0757 2.0247 + 9303TIP3 H250469 4.449 0.284 0.575 -0.4148 0.8152 0.9378 + 9304TIP3 OH250470 2.457 0.952 8.996 -0.4158 0.5183 0.2516 + 9304TIP3 H150471 2.440 1.020 9.062 0.5646 1.6354 -0.6018 + 9304TIP3 H250472 2.491 0.878 9.047 3.5555 2.4633 0.8850 + 9305TIP3 OH250473 1.986 3.382 1.551 -0.2243 0.4639 -0.0931 + 9305TIP3 H150474 2.019 3.300 1.516 2.3057 0.5688 1.7378 + 9305TIP3 H250475 1.938 3.358 1.631 1.1179 0.7521 0.8328 + 9306TIP3 OH250476 5.473 5.354 0.462 0.5375 0.4809 -0.6821 + 9306TIP3 H150477 5.489 5.278 0.406 1.2473 1.4228 -1.7933 + 9306TIP3 H250478 5.539 5.418 0.436 -0.1430 1.5442 0.1126 + 9307TIP3 OH250479 4.891 4.482 1.230 0.4345 0.5285 0.1828 + 9307TIP3 H150480 4.915 4.421 1.161 -1.8490 0.0288 -0.2285 + 9307TIP3 H250481 4.960 4.549 1.228 1.3225 -0.3843 -1.3952 + 9308TIP3 OH250482 5.875 2.553 9.276 -0.2373 -0.7594 0.8134 + 9308TIP3 H150483 5.799 2.542 9.219 -0.9888 0.4200 1.5545 + 9308TIP3 H250484 5.947 2.575 9.216 -0.5612 -1.4744 0.1507 + 9309TIP3 OH250485 5.927 3.241 0.683 -0.2791 0.0250 -0.0019 + 9309TIP3 H150486 6.006 3.277 0.724 0.0583 -0.9259 0.2233 + 9309TIP3 H250487 5.900 3.308 0.621 0.7470 0.3533 -0.1253 + 9310TIP3 OH250488 4.942 2.846 7.448 0.4644 0.2267 -0.5457 + 9310TIP3 H150489 4.908 2.772 7.499 0.0171 1.5494 1.1861 + 9310TIP3 H250490 5.007 2.808 7.390 0.0127 -1.5658 0.0676 + 9311TIP3 OH250491 5.824 0.848 8.641 0.1619 -0.2232 0.2719 + 9311TIP3 H150492 5.903 0.899 8.625 -0.0518 -0.0732 -0.3412 + 9311TIP3 H250493 5.833 0.771 8.585 0.2782 -0.6449 0.8611 + 9312TIP3 OH250494 3.631 5.224 7.979 0.1349 -0.6099 -0.2427 + 9312TIP3 H150495 3.562 5.220 7.912 0.2122 -1.6081 -0.2790 + 9312TIP3 H250496 3.688 5.150 7.959 1.3918 0.3573 -0.3750 + 9313TIP3 OH250497 6.269 0.801 0.916 0.6313 -0.4554 0.0197 + 9313TIP3 H150498 6.202 0.811 0.848 -0.5654 1.3479 1.3647 + 9313TIP3 H250499 6.236 0.730 0.971 -0.2973 0.5117 0.7518 + 9314TIP3 OH250500 1.770 5.080 0.581 0.6522 0.1108 0.0048 + 9314TIP3 H150501 1.832 5.151 0.594 1.1220 -0.3006 0.0517 + 9314TIP3 H250502 1.687 5.113 0.616 0.9800 0.4508 0.4609 + 9315TIP3 OH250503 4.183 6.746 9.855 -0.7706 -0.2423 -0.0165 + 9315TIP3 H150504 4.211 6.745 9.764 -0.6743 -1.3250 0.0132 + 9315TIP3 H250505 4.262 6.726 9.905 -1.0157 -0.6117 0.2333 + 9316TIP3 OH250506 5.847 6.356 0.150 0.0611 0.3779 -0.3589 + 9316TIP3 H150507 5.766 6.355 0.098 -0.8947 1.2882 1.0378 + 9316TIP3 H250508 5.908 6.408 0.097 0.0863 -1.0783 -1.8532 + 9317TIP3 OH250509 1.299 4.578 7.319 -0.2700 0.2959 0.3318 + 9317TIP3 H150510 1.213 4.618 7.311 -0.3714 -0.0451 -0.3578 + 9317TIP3 H250511 1.309 4.526 7.239 -0.6788 -2.0780 1.7464 + 9318TIP3 OH250512 3.086 6.510 0.528 -0.1728 0.0324 0.0221 + 9318TIP3 H150513 3.153 6.486 0.463 -0.4126 -2.0708 0.4521 + 9318TIP3 H250514 3.037 6.581 0.487 0.3394 -0.5262 -1.6631 + 9319TIP3 OH250515 1.627 2.788 0.059 0.3782 -0.1509 -0.4645 + 9319TIP3 H150516 1.668 2.793 -0.027 0.8182 -3.4759 -0.5778 + 9319TIP3 H250517 1.697 2.808 0.121 0.4617 0.6549 -0.8045 + 9320TIP3 OH250518 5.571 0.046 0.383 -0.0880 -0.4145 0.6737 + 9320TIP3 H150519 5.619 0.013 0.458 0.2422 -0.7946 0.2981 + 9320TIP3 H250520 5.639 0.080 0.324 -0.2560 -1.1123 0.0649 + 9321TIP3 OH250521 1.189 1.632 0.658 -0.2074 0.3059 0.7361 + 9321TIP3 H150522 1.129 1.707 0.662 -0.6915 -0.1343 2.1548 + 9321TIP3 H250523 1.251 1.655 0.588 -0.1535 2.1820 1.3528 + 9322TIP3 OH250524 3.639 0.223 8.256 -0.4598 0.0737 0.1563 + 9322TIP3 H150525 3.716 0.200 8.308 -1.2177 -2.3295 0.3742 + 9322TIP3 H250526 3.670 0.229 8.166 0.3652 1.4613 0.5147 + 9323TIP3 OH250527 7.041 2.167 1.361 -0.3370 0.4998 -0.7399 + 9323TIP3 H150528 7.083 2.082 1.356 -2.9310 -0.9103 -0.3948 + 9323TIP3 H250529 7.091 2.223 1.301 0.9822 -1.4440 -1.5259 + 9324TIP3 OH250530 5.092 0.558 7.429 -0.7729 -0.4635 0.7673 + 9324TIP3 H150531 5.132 0.553 7.342 -1.2770 -1.0479 0.5587 + 9324TIP3 H250532 5.064 0.649 7.438 -0.3503 -0.3019 0.4902 + 9325TIP3 OH250533 6.473 3.965 0.339 -0.3488 -0.0778 -0.2273 + 9325TIP3 H150534 6.453 4.016 0.418 0.3322 -0.5635 0.2650 + 9325TIP3 H250535 6.566 3.980 0.324 -0.5316 0.2479 -1.1198 + 9326TIP3 OH250536 3.654 3.983 0.120 -0.2868 -0.1195 -0.0678 + 9326TIP3 H150537 3.603 3.977 0.039 0.4790 -0.4907 -0.5365 + 9326TIP3 H250538 3.739 4.017 0.093 -0.1472 0.1181 0.6406 + 9327TIP3 OH250539 5.055 6.708 2.461 -0.1447 -0.5504 -0.0036 + 9327TIP3 H150540 5.093 6.703 2.373 -0.6130 1.4416 -0.3547 + 9327TIP3 H250541 5.119 6.662 2.517 0.8493 -0.6180 -1.1518 + 9328TIP3 OH250542 3.115 6.580 3.060 -0.0170 -0.1325 -0.2596 + 9328TIP3 H150543 3.037 6.557 3.010 0.4388 -0.5384 -0.8023 + 9328TIP3 H250544 3.135 6.501 3.111 -0.4884 0.2833 0.5905 + 9329TIP3 OH250545 0.237 2.256 9.359 0.4349 -0.5606 0.0730 + 9329TIP3 H150546 0.165 2.298 9.405 -0.4450 -1.6271 -0.2923 + 9329TIP3 H250547 0.250 2.173 9.404 1.1575 -0.5588 -0.1231 + 9330TIP3 OH250548 3.306 2.239 8.499 0.3007 0.2438 0.4727 + 9330TIP3 H150549 3.294 2.311 8.437 1.3504 0.2763 0.2917 + 9330TIP3 H250550 3.399 2.221 8.496 0.1663 -0.5828 1.1353 + 9331TIP3 OH250551 6.902 7.259 3.190 -0.0467 -0.3358 -0.1761 + 9331TIP3 H150552 6.979 7.259 3.134 0.3551 1.1250 0.3321 + 9331TIP3 H250553 6.935 7.278 3.278 -0.8309 -1.1015 0.3090 + 9332TIP3 OH250554 3.589 0.486 0.898 -0.1150 -0.1035 -0.4454 + 9332TIP3 H150555 3.580 0.573 0.857 -1.2030 1.1663 2.2277 + 9332TIP3 H250556 3.561 0.425 0.830 0.5256 1.6233 -2.3738 + 9333TIP3 OH250557 2.542 5.894 8.019 0.1177 -0.2208 -0.3204 + 9333TIP3 H150558 2.490 5.834 8.071 -1.0352 1.1546 0.1574 + 9333TIP3 H250559 2.478 5.944 7.968 0.9568 1.3147 0.0709 + 9334TIP3 OH250560 1.533 5.841 0.004 0.2147 0.2355 -0.4457 + 9334TIP3 H150561 1.466 5.814 -0.058 0.4365 1.8889 -1.4407 + 9334TIP3 H250562 1.612 5.793 -0.023 -0.0259 -0.0874 -0.5774 + 9335TIP3 OH250563 5.734 1.696 1.277 -0.0266 -0.1782 0.3777 + 9335TIP3 H150564 5.743 1.615 1.327 -1.3339 -0.5419 0.0410 + 9335TIP3 H250565 5.695 1.758 1.339 -1.6614 -0.6333 -0.1508 + 9336TIP3 OH250566 2.197 4.523 1.791 1.1959 -0.6983 -0.6745 + 9336TIP3 H150567 2.207 4.589 1.723 0.6185 2.1296 1.7624 + 9336TIP3 H250568 2.118 4.474 1.766 -2.8769 4.2737 0.6726 + 9337TIP3 OH250569 6.340 5.974 2.350 0.2119 -0.0835 0.0674 + 9337TIP3 H150570 6.309 6.040 2.413 3.0318 0.7742 0.7100 + 9337TIP3 H250571 6.288 5.990 2.272 0.2505 2.4316 0.4722 + 9338TIP3 OH250572 2.773 1.696 8.075 -0.5960 0.7356 0.4646 + 9338TIP3 H150573 2.760 1.768 8.013 -0.6395 -0.7789 -1.3641 + 9338TIP3 H250574 2.846 1.725 8.130 -0.3520 1.9956 -0.4678 + 9339TIP3 OH250575 7.083 5.250 9.301 0.0946 -0.0844 -0.1644 + 9339TIP3 H150576 6.998 5.237 9.259 0.3943 0.1023 -0.8514 + 9339TIP3 H250577 7.141 5.187 9.258 0.0280 -1.1112 1.2006 + 9340TIP3 OH250578 3.573 4.868 1.691 0.6138 -0.3147 0.4423 + 9340TIP3 H150579 3.538 4.795 1.742 1.0188 -0.5150 0.4433 + 9340TIP3 H250580 3.655 4.834 1.654 0.9000 0.1981 0.5952 + 9341TIP3 OH250581 0.148 4.005 8.223 -0.3107 0.0452 -0.3290 + 9341TIP3 H150582 0.120 4.018 8.314 0.2987 -0.6308 -0.0313 + 9341TIP3 H250583 0.095 3.932 8.192 1.9826 -2.2279 0.7041 + 9342TIP3 OH250584 1.018 0.906 8.722 -0.0281 0.0009 0.2301 + 9342TIP3 H150585 0.931 0.875 8.697 -0.0222 -0.3416 0.6309 + 9342TIP3 H250586 1.043 0.852 8.797 0.2479 0.5434 0.5413 + 9343TIP3 OH250587 1.418 2.148 7.127 -0.2556 -0.7222 0.0919 + 9343TIP3 H150588 1.350 2.138 7.194 -0.4464 1.0683 0.2120 + 9343TIP3 H250589 1.371 2.141 7.044 -0.4065 -0.5516 0.1634 + 9344TIP3 OH250590 7.301 1.677 9.254 -0.5643 0.1729 -0.1096 + 9344TIP3 H150591 7.214 1.648 9.284 -0.2534 0.2737 0.9121 + 9344TIP3 H250592 7.355 1.598 9.257 -0.1280 0.4998 1.1370 + 9345TIP3 OH250593 5.571 5.364 9.361 0.7234 0.2517 -0.2605 + 9345TIP3 H150594 5.571 5.270 9.346 -1.8913 -0.2807 2.1239 + 9345TIP3 H250595 5.502 5.398 9.304 0.3360 0.3934 0.2852 + 9346TIP3 OH250596 6.751 5.011 0.234 -0.0887 -0.1989 0.4325 + 9346TIP3 H150597 6.805 5.019 0.155 -0.0388 1.0273 0.5746 + 9346TIP3 H250598 6.668 5.052 0.210 0.0352 0.4628 1.1131 + 9347TIP3 OH250599 2.220 2.936 1.459 0.0725 -0.1122 -0.5941 + 9347TIP3 H150600 2.240 2.843 1.475 1.4115 0.1474 -0.6555 + 9347TIP3 H250601 2.303 2.981 1.473 -0.7014 1.1687 0.0512 + 9348TIP3 OH250602 7.193 5.826 6.316 0.4285 -0.0220 -0.0809 + 9348TIP3 H150603 7.141 5.753 6.282 -2.2247 1.9275 -0.6080 + 9348TIP3 H250604 7.266 5.834 6.256 -1.5295 0.3017 -2.5697 + 9349TIP3 OH250605 3.361 1.982 6.744 -0.5043 -0.2037 0.3107 + 9349TIP3 H150606 3.424 1.922 6.705 0.3066 0.3096 0.8012 + 9349TIP3 H250607 3.308 2.013 6.670 -0.3432 -0.8224 -0.0698 + 9350TIP3 OH250608 2.673 0.367 7.333 -0.2867 0.3366 0.1793 + 9350TIP3 H150609 2.708 0.447 7.293 -0.4569 0.8784 1.0979 + 9350TIP3 H250610 2.583 0.361 7.300 -0.4432 0.8058 0.5215 + 9351TIP3 OH250611 7.268 2.938 8.181 0.2207 0.5714 0.0371 + 9351TIP3 H150612 7.225 3.014 8.220 0.4131 1.7187 -1.8314 + 9351TIP3 H250613 7.197 2.889 8.139 0.0884 -0.3543 1.2931 + 9352TIP3 OH250614 4.641 2.210 0.011 -0.3217 -0.1005 0.1614 + 9352TIP3 H150615 4.691 2.217 -0.070 0.1123 0.4695 0.4620 + 9352TIP3 H250616 4.583 2.287 0.010 1.8485 1.6976 1.7844 + 9353TIP3 OH250617 6.590 4.912 10.039 0.1508 -0.8529 -0.2403 + 9353TIP3 H150618 6.511 4.959 10.064 0.1067 -1.1086 0.1150 + 9353TIP3 H250619 6.636 4.971 9.980 -0.2197 -0.6303 -0.3102 + 9354TIP3 OH250620 6.795 1.437 1.932 0.1977 -0.2797 0.0362 + 9354TIP3 H150621 6.804 1.343 1.918 -0.2029 -0.2038 -0.8190 + 9354TIP3 H250622 6.884 1.467 1.951 0.2859 -0.8647 0.5563 + 9355TIP3 OH250623 3.522 4.835 0.201 0.4492 0.0532 0.3917 + 9355TIP3 H150624 3.437 4.821 0.241 -0.4590 0.2943 -1.3376 + 9355TIP3 H250625 3.530 4.764 0.137 -0.5795 2.5011 -2.7094 + 9356TIP3 OH250626 6.013 2.704 2.504 -0.3123 -0.3528 -0.3471 + 9356TIP3 H150627 5.947 2.685 2.438 -1.6700 2.2472 0.1447 + 9356TIP3 H250628 5.969 2.688 2.588 0.1679 -0.0292 -0.0229 + 9357TIP3 OH250629 3.736 4.216 8.398 -0.3670 0.1611 0.0272 + 9357TIP3 H150630 3.781 4.230 8.481 0.0328 -3.2423 0.5330 + 9357TIP3 H250631 3.796 4.161 8.347 -2.4523 -1.6630 -0.6369 + 9358TIP3 OH250632 0.238 1.243 1.047 0.0656 -0.5890 -0.0518 + 9358TIP3 H150633 0.207 1.193 0.972 -1.0107 2.3418 -1.7337 + 9358TIP3 H250634 0.334 1.239 1.041 0.1207 -4.0509 1.1716 + 9359TIP3 OH250635 7.250 3.283 9.371 0.2007 0.3492 0.5412 + 9359TIP3 H150636 7.276 3.290 9.463 -0.2639 1.7911 0.5944 + 9359TIP3 H250637 7.303 3.349 9.326 -0.5036 0.5482 -0.0114 + 9360TIP3 OH250638 4.322 6.082 1.079 -0.2228 0.5518 -0.3388 + 9360TIP3 H150639 4.283 5.995 1.083 1.9091 -0.6565 -2.5126 + 9360TIP3 H250640 4.403 6.074 1.130 -0.1862 1.3738 -0.2602 + 9361TIP3 OH250641 5.915 6.840 7.860 -0.4063 0.5625 0.4324 + 9361TIP3 H150642 5.876 6.902 7.922 -0.8049 3.2041 -2.2601 + 9361TIP3 H250643 5.841 6.807 7.809 0.1306 0.0725 -0.0461 + 9362TIP3 OH250644 7.341 4.382 1.187 -0.2816 -0.0776 0.3659 + 9362TIP3 H150645 7.314 4.472 1.203 2.4143 0.7773 0.7628 + 9362TIP3 H250646 7.406 4.388 1.117 0.8930 -1.5055 1.2465 + 9363TIP3 OH250647 5.999 3.586 2.955 0.3227 -0.7529 0.0966 + 9363TIP3 H150648 6.060 3.659 2.939 -0.5479 -0.1328 -0.4693 + 9363TIP3 H250649 5.917 3.615 2.916 -0.3115 -1.6259 0.7638 + 9364TIP3 OH250650 3.143 4.942 9.242 -0.0033 0.5110 0.7296 + 9364TIP3 H150651 3.119 5.004 9.174 -0.7704 0.9399 1.3713 + 9364TIP3 H250652 3.141 4.857 9.198 2.0635 0.9949 -0.4122 + 9365TIP3 OH250653 0.433 4.105 2.042 0.2227 -0.0868 0.5235 + 9365TIP3 H150654 0.465 4.192 2.021 -0.1778 0.1063 0.6962 + 9365TIP3 H250655 0.399 4.071 1.958 0.6342 -0.1923 0.3961 + 9366TIP3 OH250656 0.759 4.677 1.735 -0.0257 0.0716 -0.2147 + 9366TIP3 H150657 0.785 4.752 1.789 1.5809 -1.5691 1.4161 + 9366TIP3 H250658 0.683 4.641 1.781 -2.1840 1.8211 -2.1559 + 9367TIP3 OH250659 6.973 5.850 1.806 -0.1043 0.4706 -0.0089 + 9367TIP3 H150660 6.978 5.764 1.847 -0.4075 0.2608 -0.4008 + 9367TIP3 H250661 7.039 5.902 1.851 1.1262 -0.3856 -0.7509 + 9368TIP3 OH250662 7.311 6.046 1.731 -0.0160 0.3179 -0.4271 + 9368TIP3 H150663 7.308 6.131 1.688 -2.4292 -0.6117 -2.4084 + 9368TIP3 H250664 7.283 6.063 1.821 0.4564 1.7226 -0.5341 + 9369TIP3 OH250665 6.077 4.444 9.713 0.0113 -0.4267 -0.1736 + 9369TIP3 H150666 6.013 4.376 9.736 -0.4912 0.7874 2.3130 + 9369TIP3 H250667 6.025 4.523 9.699 0.8008 0.1551 0.0731 + 9370TIP3 OH250668 4.601 6.413 8.726 0.2720 0.5368 0.2538 + 9370TIP3 H150669 4.605 6.409 8.821 -1.8920 0.0444 0.3862 + 9370TIP3 H250670 4.583 6.322 8.699 1.1586 0.6107 -0.6614 + 9371TIP3 OH250671 6.257 4.902 2.922 0.5090 -0.1203 0.1020 + 9371TIP3 H150672 6.214 4.825 2.884 0.7995 -0.5249 0.5841 + 9371TIP3 H250673 6.184 4.956 2.954 0.3457 -1.2343 1.7511 + 9372TIP3 OH250674 5.389 3.341 0.640 0.3388 0.2140 0.0378 + 9372TIP3 H150675 5.440 3.291 0.703 1.9379 0.5618 -0.9324 + 9372TIP3 H250676 5.383 3.284 0.563 -1.0956 0.0216 0.2672 + 9373TIP3 OH250677 5.529 7.508 9.560 -0.3525 0.2983 -0.0559 + 9373TIP3 H150678 5.452 7.502 9.615 -0.1801 2.9634 0.6127 + 9373TIP3 H250679 5.602 7.483 9.616 -0.3110 1.8911 0.6594 + 9374TIP3 OH250680 5.755 0.758 0.344 0.5637 -0.0299 0.2286 + 9374TIP3 H150681 5.829 0.703 0.371 1.2938 0.7088 -0.2125 + 9374TIP3 H250682 5.715 0.787 0.425 0.2738 -1.0796 0.4656 + 9375TIP3 OH250683 1.139 5.697 8.503 -0.1585 -0.2348 -0.0543 + 9375TIP3 H150684 1.108 5.674 8.416 -1.1482 -2.3951 0.7865 + 9375TIP3 H250685 1.110 5.788 8.516 1.5160 0.7547 -2.5438 + 9376TIP3 OH250686 0.509 5.342 0.054 0.2885 0.3872 -0.6466 + 9376TIP3 H150687 0.468 5.260 0.078 0.8507 0.1371 -0.5338 + 9376TIP3 H250688 0.437 5.396 0.022 0.2250 -0.9905 -3.0613 + 9377TIP3 OH250689 2.494 0.875 0.440 0.1460 0.0080 0.1597 + 9377TIP3 H150690 2.444 0.920 0.372 -1.4313 -0.4288 1.0065 + 9377TIP3 H250691 2.477 0.782 0.424 -0.9932 -0.0820 1.6700 + 9378TIP3 OH250692 1.211 7.181 9.247 0.2329 -0.6626 -0.3767 + 9378TIP3 H150693 1.194 7.263 9.200 0.4178 -0.1704 0.3884 + 9378TIP3 H250694 1.190 7.202 9.338 2.3227 -0.8149 0.1874 + 9379TIP3 OH250695 4.609 6.743 1.359 0.2192 0.0129 -0.0324 + 9379TIP3 H150696 4.653 6.732 1.275 -0.9408 -1.6280 -0.4763 + 9379TIP3 H250697 4.517 6.722 1.341 -0.0405 -0.4513 1.6479 + 9380TIP3 OH250698 6.865 1.995 7.764 0.1286 0.4478 -0.3714 + 9380TIP3 H150699 6.921 2.047 7.822 -0.6016 -1.6184 2.3758 + 9380TIP3 H250700 6.779 2.036 7.771 0.1971 0.6281 -0.5793 + 9381TIP3 OH250701 6.747 7.419 0.322 0.0160 0.3674 -0.2342 + 9381TIP3 H150702 6.678 7.421 0.389 0.3066 2.1351 0.0360 + 9381TIP3 H250703 6.700 7.430 0.240 -0.1798 -0.1481 -0.1968 + 9382TIP3 OH250704 0.653 2.710 9.112 -0.4376 0.2895 -0.3782 + 9382TIP3 H150705 0.595 2.786 9.111 -0.7554 0.0494 -0.0293 + 9382TIP3 H250706 0.596 2.636 9.131 0.3557 0.4011 3.1799 + 9383TIP3 OH250707 2.520 6.300 0.355 0.3102 -0.1683 -0.6231 + 9383TIP3 H150708 2.459 6.312 0.283 1.2814 0.1750 -1.4076 + 9383TIP3 H250709 2.570 6.222 0.331 3.2679 2.0357 -2.3142 + 9384TIP3 OH250710 3.106 3.203 2.888 0.5783 -0.5274 -0.1261 + 9384TIP3 H150711 3.192 3.190 2.927 0.2191 -1.1542 0.4813 + 9384TIP3 H250712 3.059 3.122 2.908 -0.6050 0.3455 0.7351 + 9385TIP3 OH250713 0.095 6.498 9.727 0.1107 0.8600 -0.1248 + 9385TIP3 H150714 0.095 6.559 9.653 -0.0470 0.7367 -0.2274 + 9385TIP3 H250715 0.030 6.534 9.788 -0.3510 0.5279 -0.4095 + 9386TIP3 OH250716 4.306 3.151 8.852 -0.2963 0.3987 0.3671 + 9386TIP3 H150717 4.273 3.100 8.779 0.8967 -1.0150 0.7717 + 9386TIP3 H250718 4.373 3.209 8.814 0.2098 -0.2211 0.3010 + 9387TIP3 OH250719 6.070 3.579 3.255 -0.1607 0.1788 -0.0523 + 9387TIP3 H150720 6.007 3.569 3.184 0.7075 0.3072 -0.8628 + 9387TIP3 H250721 6.088 3.673 3.258 -1.2601 0.3715 1.3067 + 9388TIP3 OH250722 3.976 4.809 8.197 0.0733 0.6221 -0.5196 + 9388TIP3 H150723 4.019 4.726 8.219 -0.4262 0.8036 1.3059 + 9388TIP3 H250724 3.962 4.804 8.102 0.2160 -1.3030 -0.4842 + 9389TIP3 OH250725 7.332 6.696 6.978 0.0785 0.5464 0.1875 + 9389TIP3 H150726 7.313 6.682 6.885 4.6112 0.2991 -0.9319 + 9389TIP3 H250727 7.315 6.790 6.992 -1.7795 0.3474 -0.4987 + 9390TIP3 OH250728 4.263 6.271 1.848 0.3452 0.0962 -0.0194 + 9390TIP3 H150729 4.324 6.277 1.774 0.2522 0.0864 -0.0958 + 9390TIP3 H250730 4.178 6.254 1.808 0.1865 0.7021 0.0445 + 9391TIP3 OH250731 0.056 2.294 8.674 0.3976 0.3683 -0.0248 + 9391TIP3 H150732 0.133 2.297 8.617 0.3412 0.2695 -0.1076 + 9391TIP3 H250733 -0.017 2.281 8.614 0.2136 1.3237 -0.0252 + 9392TIP3 OH250734 2.032 1.494 8.081 0.0951 -0.7481 0.6059 + 9392TIP3 H150735 2.097 1.443 8.034 2.1495 0.6740 1.7447 + 9392TIP3 H250736 2.058 1.585 8.068 -2.7098 0.0296 -0.3166 + 9393TIP3 OH250737 6.051 6.157 7.133 -0.0263 0.2826 -0.1215 + 9393TIP3 H150738 6.146 6.158 7.144 -0.2011 0.3007 1.5531 + 9393TIP3 H250739 6.021 6.236 7.176 -0.9765 -0.8292 1.3278 + 9394TIP3 OH250740 7.159 1.484 7.446 -0.2029 0.3721 -0.2110 + 9394TIP3 H150741 7.180 1.576 7.428 -0.3351 0.9064 2.0555 + 9394TIP3 H250742 7.240 1.437 7.427 0.1520 1.0996 -0.5418 + 9395TIP3 OH250743 5.800 3.749 8.627 -0.1249 0.0260 -0.1320 + 9395TIP3 H150744 5.715 3.772 8.589 0.1066 1.4589 0.1351 + 9395TIP3 H250745 5.808 3.806 8.704 -0.6305 -2.8580 2.2256 + 9396TIP3 OH250746 5.316 2.631 0.502 0.5057 -0.3377 -0.1846 + 9396TIP3 H150747 5.224 2.603 0.508 0.7437 -0.7988 2.4597 + 9396TIP3 H250748 5.366 2.558 0.537 1.9000 0.0570 -1.2640 + 9397TIP3 OH250749 7.476 6.721 2.926 -0.0623 0.3291 0.1509 + 9397TIP3 H150750 7.433 6.696 2.844 -0.3995 0.7777 0.1887 + 9397TIP3 H250751 7.548 6.659 2.935 -1.3174 -1.1273 0.6293 + 9398TIP3 OH250752 0.439 0.855 2.045 0.1637 -0.6927 0.3655 + 9398TIP3 H150753 0.453 0.766 2.076 -3.4645 -1.5284 0.0241 + 9398TIP3 H250754 0.463 0.910 2.119 4.2026 -1.6476 0.0112 + 9399TIP3 OH250755 2.470 1.310 2.987 0.6408 -0.2823 -0.3156 + 9399TIP3 H150756 2.516 1.285 3.067 1.7142 0.9752 -0.5096 + 9399TIP3 H250757 2.527 1.374 2.945 -0.9599 0.8181 -0.9267 + 9400TIP3 OH250758 2.422 6.856 8.650 0.1329 0.4242 -0.1402 + 9400TIP3 H150759 2.448 6.853 8.742 -4.3432 2.7500 1.4965 + 9400TIP3 H250760 2.440 6.946 8.623 0.9294 -0.1002 -1.4204 + 9401TIP3 OH250761 4.344 3.795 1.083 -0.7401 0.6142 -0.1344 + 9401TIP3 H150762 4.362 3.884 1.113 -1.1115 -0.9446 5.7829 + 9401TIP3 H250763 4.248 3.791 1.078 -0.7219 0.5114 -0.4461 + 9402TIP3 OH250764 0.963 2.322 9.367 -0.0078 0.4416 0.3538 + 9402TIP3 H150765 0.908 2.355 9.297 -0.1280 -2.0556 -0.8538 + 9402TIP3 H250766 1.052 2.328 9.332 -0.0855 -1.0006 -0.1570 + 9403TIP3 OH250767 5.199 2.903 2.966 -0.0722 -0.2473 -0.6142 + 9403TIP3 H150768 5.237 2.981 2.925 -0.1125 0.6435 0.9529 + 9403TIP3 H250769 5.274 2.854 3.000 -0.1888 0.7917 1.2392 + 9404TIP3 OH250770 4.745 1.656 6.679 -0.1079 -0.1269 -0.2461 + 9404TIP3 H150771 4.650 1.665 6.675 -0.3114 -0.3913 2.4158 + 9404TIP3 H250772 4.760 1.565 6.704 0.8671 -0.0956 -0.6526 + 9405TIP3 OH250773 1.853 1.322 0.284 -0.0651 -0.1023 -0.1246 + 9405TIP3 H150774 1.896 1.350 0.204 0.1440 -1.5794 -0.5434 + 9405TIP3 H250775 1.761 1.312 0.260 -0.5827 2.2659 0.5738 + 9406TIP3 OH250776 5.479 0.812 1.807 0.1729 -0.8482 0.1376 + 9406TIP3 H150777 5.392 0.851 1.806 1.0051 1.1435 -0.0198 + 9406TIP3 H250778 5.521 0.850 1.884 1.2950 -0.8202 -0.4674 + 9407TIP3 OH250779 3.078 0.652 8.456 -0.0417 0.0253 0.0203 + 9407TIP3 H150780 3.142 0.681 8.521 -1.6634 1.0020 1.2784 + 9407TIP3 H250781 3.072 0.725 8.394 0.1223 -0.1074 -0.1537 + 9408TIP3 OH250782 6.082 5.176 0.426 -0.1352 0.1350 -0.4108 + 9408TIP3 H150783 5.998 5.212 0.454 0.4214 0.6336 0.6955 + 9408TIP3 H250784 6.108 5.118 0.497 -0.3068 -1.3345 -1.4994 + 9409TIP3 OH250785 5.402 1.291 2.287 -0.1397 0.0326 0.1176 + 9409TIP3 H150786 5.335 1.348 2.248 -0.8047 0.3836 1.7073 + 9409TIP3 H250787 5.453 1.260 2.212 1.3689 4.0385 -0.7762 + 9410TIP3 OH250788 3.986 7.385 8.749 -0.7073 -0.1219 0.5404 + 9410TIP3 H150789 4.072 7.351 8.773 -0.0447 1.0153 -0.1568 + 9410TIP3 H250790 3.947 7.316 8.695 -0.2398 -0.6423 0.8583 + 9411TIP3 OH250791 5.635 3.171 8.251 0.0676 0.2730 0.3826 + 9411TIP3 H150792 5.592 3.224 8.183 -1.5772 -2.9695 -1.3540 + 9411TIP3 H250793 5.722 3.152 8.216 0.2489 0.8839 0.4970 + 9412TIP3 OH250794 0.763 0.090 2.155 0.4521 0.5808 -0.3323 + 9412TIP3 H150795 0.848 0.133 2.158 2.1371 -2.4790 0.4993 + 9412TIP3 H250796 0.749 0.058 2.244 -2.0595 1.7031 -0.2195 + 9413TIP3 OH250797 5.470 4.105 2.260 0.6243 -0.3013 -0.1974 + 9413TIP3 H150798 5.378 4.122 2.242 0.6301 -0.3946 -0.3198 + 9413TIP3 H250799 5.472 4.073 2.350 0.5426 -0.2515 -0.1786 + 9414TIP3 OH250800 5.736 5.822 8.797 0.3399 0.1008 0.5892 + 9414TIP3 H150801 5.798 5.788 8.732 -1.7020 -0.9472 -0.9341 + 9414TIP3 H250802 5.681 5.747 8.819 0.0742 0.8052 2.5189 + 9415TIP3 OH250803 0.260 1.554 9.090 -0.3824 -0.0368 -0.2716 + 9415TIP3 H150804 0.293 1.632 9.046 0.2208 -0.1478 -0.0191 + 9415TIP3 H250805 0.226 1.588 9.174 3.4962 -0.4610 1.7160 + 9416TIP3 OH250806 7.508 4.066 1.780 0.4890 0.3543 -0.2038 + 9416TIP3 H150807 7.483 4.101 1.865 -0.4016 -0.2916 -0.1876 + 9416TIP3 H250808 7.566 3.992 1.801 -0.3746 -0.3099 -0.1219 + 9417TIP3 OH250809 0.055 6.633 8.475 0.3051 0.0837 0.4286 + 9417TIP3 H150810 -0.033 6.633 8.436 0.5919 -0.8898 -0.2702 + 9417TIP3 H250811 0.056 6.554 8.529 0.7075 0.1625 0.5340 + 9418TIP3 OH250812 4.558 3.439 1.236 0.2727 -0.0913 -0.1816 + 9418TIP3 H150813 4.580 3.391 1.316 -0.9446 -0.1919 0.1082 + 9418TIP3 H250814 4.574 3.377 1.165 4.1247 0.8425 -0.3623 + 9419TIP3 OH250815 5.645 6.807 2.021 0.0675 -0.0238 -0.1010 + 9419TIP3 H150816 5.567 6.772 1.979 -0.6654 0.2338 1.0015 + 9419TIP3 H250817 5.712 6.739 2.009 -0.1297 0.0196 -1.5904 + 9420TIP3 OH250818 6.744 1.836 1.449 -0.6981 -0.0346 -0.1335 + 9420TIP3 H150819 6.776 1.890 1.377 0.0885 0.5692 0.6403 + 9420TIP3 H250820 6.654 1.865 1.463 -0.6386 0.3016 -0.4442 + 9421TIP3 OH250821 3.511 5.693 1.567 -0.6836 -0.4176 -0.3311 + 9421TIP3 H150822 3.593 5.709 1.613 -0.1621 -0.5172 -1.1862 + 9421TIP3 H250823 3.452 5.760 1.598 0.0645 0.3396 -0.5009 + 9422TIP3 OH250824 3.853 4.545 1.374 -0.4795 -0.4096 -0.2486 + 9422TIP3 H150825 3.889 4.466 1.334 1.8736 -0.0326 0.9747 + 9422TIP3 H250826 3.759 4.539 1.358 -0.0463 -1.9600 -2.7629 + 9423TIP3 OH250827 6.942 6.101 0.774 -0.2242 0.2903 0.6253 + 9423TIP3 H150828 6.946 6.159 0.698 -2.3049 0.7259 0.7909 + 9423TIP3 H250829 6.934 6.013 0.736 0.3641 0.3412 0.3662 + 9424TIP3 OH250830 7.369 6.589 9.629 -0.0628 -0.1856 0.5410 + 9424TIP3 H150831 7.275 6.570 9.631 -0.4326 1.5219 0.8366 + 9424TIP3 H250832 7.392 6.601 9.721 0.5189 -0.8612 0.4891 + 9425TIP3 OH250833 0.200 4.766 8.399 -0.4389 0.3515 -0.5450 + 9425TIP3 H150834 0.174 4.810 8.480 -1.8549 0.8130 -1.2237 + 9425TIP3 H250835 0.289 4.797 8.382 -1.0819 2.2922 -0.5323 + 9426TIP3 OH250836 6.710 3.332 8.867 0.2471 -0.8415 0.2003 + 9426TIP3 H150837 6.699 3.393 8.794 1.8207 -1.2849 -0.4547 + 9426TIP3 H250838 6.636 3.350 8.925 0.7998 1.9347 0.2065 + 9427TIP3 OH250839 7.540 3.304 9.907 0.4855 0.4910 -0.0612 + 9427TIP3 H150840 7.569 3.230 9.960 0.8490 1.0210 0.4937 + 9427TIP3 H250841 7.571 3.381 9.955 0.2149 0.9975 -0.6900 + 9428TIP3 OH250842 5.383 7.539 9.315 0.0006 -0.0521 0.1178 + 9428TIP3 H150843 5.329 7.461 9.309 0.2289 -0.4097 2.1698 + 9428TIP3 H250844 5.453 7.516 9.376 0.4922 1.5161 0.2069 + 9429TIP3 OH250845 4.698 2.478 1.892 -0.0566 -0.1534 0.1546 + 9429TIP3 H150846 4.726 2.551 1.836 -3.5078 -0.7939 -2.7151 + 9429TIP3 H250847 4.645 2.520 1.960 2.0577 0.3744 1.5699 + 9430TIP3 OH250848 4.290 0.185 6.711 -0.3530 0.0224 0.1307 + 9430TIP3 H150849 4.368 0.157 6.662 -0.7674 -3.5021 1.2387 + 9430TIP3 H250850 4.324 0.214 6.796 -0.1460 -0.1947 0.1219 + 9431TIP3 OH250851 3.131 4.280 7.943 0.6546 0.0445 -0.0964 + 9431TIP3 H150852 3.161 4.251 8.030 -1.0004 -0.5434 0.3101 + 9431TIP3 H250853 3.176 4.363 7.929 1.0392 0.0923 1.2747 + 9432TIP3 OH250854 6.174 5.220 1.766 -0.2180 -0.0710 0.0238 + 9432TIP3 H150855 6.252 5.265 1.734 1.8551 -3.7697 -0.6561 + 9432TIP3 H250856 6.136 5.178 1.689 -1.7372 0.0364 0.6806 + 9433TIP3 OH250857 1.247 7.207 9.912 -0.1109 0.3107 0.3691 + 9433TIP3 H150858 1.305 7.159 9.853 -0.6238 1.0921 -0.8115 + 9433TIP3 H250859 1.258 7.299 9.888 0.3198 0.7575 2.1033 + 9434TIP3 OH250860 7.239 4.234 9.654 0.0837 -0.3052 0.0116 + 9434TIP3 H150861 7.209 4.222 9.564 1.4114 -1.7661 -0.2742 + 9434TIP3 H250862 7.191 4.168 9.705 -0.4713 0.3440 0.3542 + 9435TIP3 OH250863 3.696 3.680 9.235 0.0232 0.4517 0.4068 + 9435TIP3 H150864 3.761 3.727 9.288 1.2378 -1.1615 0.4276 + 9435TIP3 H250865 3.733 3.592 9.224 -1.5207 -0.0977 -0.7718 + 9436TIP3 OH250866 0.958 1.720 9.196 0.2132 0.1287 -0.5192 + 9436TIP3 H150867 1.010 1.798 9.219 -0.8644 0.1116 2.3337 + 9436TIP3 H250868 0.867 1.747 9.207 -0.1905 -1.5077 0.5434 + 9437TIP3 OH250869 3.024 3.458 8.707 0.5341 -0.0336 -0.3338 + 9437TIP3 H150870 3.000 3.513 8.633 -1.3860 -0.5246 -0.1266 + 9437TIP3 H250871 3.102 3.410 8.678 -2.5526 -3.5740 -3.8634 + 9438TIP3 OH250872 5.324 3.223 7.796 0.5363 -0.3385 -0.2378 + 9438TIP3 H150873 5.318 3.151 7.734 -1.7497 -0.7709 0.3826 + 9438TIP3 H250874 5.353 3.298 7.743 0.5408 -1.1369 -1.4063 + 9439TIP3 OH250875 4.291 3.709 9.929 -0.2035 0.4396 0.5164 + 9439TIP3 H150876 4.304 3.755 9.846 0.1132 -0.5376 0.0071 + 9439TIP3 H250877 4.376 3.668 9.947 -0.5151 -0.0525 0.8917 + 9440TIP3 OH250878 5.648 4.843 2.358 -0.0379 -0.3296 -0.5115 + 9440TIP3 H150879 5.631 4.749 2.370 0.6451 -0.4450 -0.3926 + 9440TIP3 H250880 5.562 4.882 2.345 -0.5867 -0.6250 1.8450 + 9441TIP3 OH250881 7.351 0.764 10.051 0.3463 0.1632 0.0528 + 9441TIP3 H150882 7.339 0.781 9.958 3.7582 -0.6590 -0.6580 + 9441TIP3 H250883 7.414 0.692 10.054 0.5950 0.3920 3.0295 + 9442TIP3 OH250884 1.105 3.393 7.282 0.2188 -0.1482 0.1245 + 9442TIP3 H150885 1.104 3.309 7.235 -2.1250 0.8833 -1.9046 + 9442TIP3 H250886 1.013 3.418 7.287 0.8000 1.9455 1.4071 + 9443TIP3 OH250887 4.297 5.806 2.946 0.0630 -0.1810 0.1487 + 9443TIP3 H150888 4.240 5.853 3.005 1.1828 -0.2163 1.3080 + 9443TIP3 H250889 4.381 5.851 2.952 0.5910 -1.0554 -0.3217 + 9444TIP3 OH250890 0.820 3.626 2.325 0.5171 0.3577 0.2827 + 9444TIP3 H150891 0.824 3.665 2.238 0.9078 -0.2867 0.0056 + 9444TIP3 H250892 0.730 3.593 2.332 0.6383 -0.0611 -0.0881 + 9445TIP3 OH250893 6.981 7.255 8.806 -0.8081 0.0952 -0.8086 + 9445TIP3 H150894 7.047 7.191 8.781 -0.4850 -1.0878 2.6229 + 9445TIP3 H250895 6.899 7.221 8.769 -0.0904 -0.2543 -2.1338 + 9446TIP3 OH250896 3.850 3.743 0.020 0.2523 -0.1266 0.5118 + 9446TIP3 H150897 3.904 3.668 0.043 0.5532 -0.6236 -1.6521 + 9446TIP3 H250898 3.886 3.816 0.070 -0.4941 -1.4903 3.2320 + 9447TIP3 OH250899 6.994 3.198 9.363 0.2187 -0.5221 0.2355 + 9447TIP3 H150900 7.084 3.229 9.377 -0.2265 1.6843 -1.2409 + 9447TIP3 H250901 6.987 3.119 9.416 3.1412 -0.9763 0.1126 + 9448TIP3 OH250902 1.916 6.606 1.263 0.0226 0.4596 -0.1063 + 9448TIP3 H150903 1.869 6.683 1.233 1.0575 0.4317 -1.9316 + 9448TIP3 H250904 1.912 6.611 1.359 -1.8388 1.5464 -0.1950 + 9449TIP3 OH250905 4.980 5.669 8.739 -0.1137 0.5327 0.3718 + 9449TIP3 H150906 4.990 5.617 8.818 -1.5533 -0.3608 0.0006 + 9449TIP3 H250907 5.045 5.632 8.678 -0.6721 -0.4179 0.3350 + 9450TIP3 OH250908 4.758 3.269 8.033 -0.3574 0.0417 -0.0996 + 9450TIP3 H150909 4.829 3.297 8.091 -1.1559 -0.8724 1.4070 + 9450TIP3 H250910 4.687 3.245 8.093 -1.6195 0.0650 -1.5208 + 9451TIP3 OH250911 6.852 1.035 7.313 -0.0332 0.7505 0.1242 + 9451TIP3 H150912 6.893 0.969 7.257 -1.8861 2.4459 -3.5464 + 9451TIP3 H250913 6.905 1.114 7.299 -0.4599 1.1784 0.8781 + 9452TIP3 OH250914 1.162 1.231 0.812 0.4793 -0.7821 0.5911 + 9452TIP3 H150915 1.183 1.138 0.802 0.7324 -0.6893 0.2449 + 9452TIP3 H250916 1.124 1.238 0.900 -1.3926 -1.5415 -0.1248 + 9453TIP3 OH250917 2.664 3.845 1.273 -0.5558 0.1136 -0.2580 + 9453TIP3 H150918 2.708 3.921 1.310 0.3464 -0.9681 0.9916 + 9453TIP3 H250919 2.607 3.881 1.206 -0.8199 1.9798 0.8920 + 9454TIP3 OH250920 4.613 4.462 2.145 -0.9703 -0.3890 0.3343 + 9454TIP3 H150921 4.621 4.509 2.062 -1.4442 -0.4622 0.2436 + 9454TIP3 H250922 4.637 4.372 2.123 1.2083 0.0482 0.7828 + 9455TIP3 OH250923 1.379 4.433 7.541 -0.1874 -0.5006 0.1192 + 9455TIP3 H150924 1.326 4.353 7.531 -1.4765 0.3007 0.3676 + 9455TIP3 H250925 1.341 4.495 7.478 -0.3318 0.4799 1.1448 + 9456TIP3 OH250926 1.143 3.342 9.613 -0.3091 -0.0427 0.3474 + 9456TIP3 H150927 1.165 3.429 9.648 -0.9512 0.4788 -0.4829 + 9456TIP3 H250928 1.133 3.287 9.690 1.3583 0.2985 0.8492 + 9457TIP3 OH250929 3.986 4.368 1.907 0.4774 -0.0923 -0.3597 + 9457TIP3 H150930 3.900 4.367 1.948 1.0817 0.1266 0.9369 + 9457TIP3 H250931 3.967 4.370 1.813 -0.9255 -0.0596 -0.0968 + 9458TIP3 OH250932 2.862 6.816 8.794 -0.7241 -0.0944 -0.3797 + 9458TIP3 H150933 2.843 6.778 8.880 -1.7966 -3.1046 -1.8206 + 9458TIP3 H250934 2.957 6.826 8.793 -0.2906 -3.2675 -0.0009 + 9459TIP3 OH250935 3.199 1.173 1.410 -0.4403 0.2235 0.3793 + 9459TIP3 H150936 3.295 1.182 1.414 -0.5243 1.7249 -0.2078 + 9459TIP3 H250937 3.184 1.105 1.344 0.2174 0.4167 0.0140 + 9460TIP3 OH250938 2.988 4.981 8.038 0.0853 0.2304 0.1265 + 9460TIP3 H150939 2.985 5.065 8.084 1.1337 -0.3403 1.2809 + 9460TIP3 H250940 2.940 4.997 7.957 -1.5988 1.3477 1.2705 + 9461TIP3 OH250941 3.012 4.042 2.158 -0.3869 0.4454 -0.5808 + 9461TIP3 H150942 3.062 4.022 2.079 -1.7392 2.7686 -2.1207 + 9461TIP3 H250943 2.921 4.040 2.131 -1.0426 -0.8090 1.4794 + 9462TIP3 OH250944 0.190 5.946 0.303 -0.1527 0.0497 -0.2353 + 9462TIP3 H150945 0.113 5.939 0.247 0.7486 1.2579 -1.6990 + 9462TIP3 H250946 0.248 5.875 0.274 -0.2536 -0.1785 0.1168 + 9463TIP3 OH250947 1.150 2.392 8.392 -0.4863 -0.1762 0.1704 + 9463TIP3 H150948 1.092 2.465 8.370 -0.4097 0.0889 0.8150 + 9463TIP3 H250949 1.235 2.418 8.357 -0.3765 0.2159 0.7161 + 9464TIP3 OH250950 5.935 5.232 2.203 0.1327 0.3111 0.5636 + 9464TIP3 H150951 5.891 5.177 2.138 0.6826 0.1304 0.3298 + 9464TIP3 H250952 5.869 5.250 2.268 0.1141 -1.2331 1.0238 + 9465TIP3 OH250953 1.463 1.068 8.567 -0.4368 -0.7212 0.4068 + 9465TIP3 H150954 1.377 1.065 8.608 0.5942 -2.2198 2.6020 + 9465TIP3 H250955 1.498 1.154 8.590 -0.9869 -0.4418 0.2179 + 9466TIP3 OH250956 5.336 3.598 8.790 0.0544 -1.1640 0.2925 + 9466TIP3 H150957 5.404 3.530 8.797 -0.8392 -1.9124 2.7743 + 9466TIP3 H250958 5.281 3.569 8.717 1.2644 -1.5567 -0.5088 + 9467TIP3 OH250959 1.161 3.699 7.701 0.0693 -0.1616 0.7968 + 9467TIP3 H150960 1.132 3.782 7.740 0.5686 0.0319 0.7713 + 9467TIP3 H250961 1.231 3.669 7.759 0.5709 -0.0547 0.2509 + 9468TIP3 OH250962 0.255 2.559 9.397 0.2265 -0.4031 0.4508 + 9468TIP3 H150963 0.285 2.649 9.410 0.2010 -0.5956 2.0209 + 9468TIP3 H250964 0.310 2.506 9.454 0.1990 -1.3918 -0.4016 + 9469TIP3 OH250965 4.312 4.129 8.585 0.5702 1.0642 -0.2666 + 9469TIP3 H150966 4.307 4.047 8.536 0.3523 2.1041 -2.0568 + 9469TIP3 H250967 4.405 4.139 8.605 0.3472 -0.8437 2.2561 + 9470TIP3 OH250968 7.328 0.432 8.179 0.4821 -0.0051 0.2648 + 9470TIP3 H150969 7.333 0.515 8.226 1.7404 -0.3362 0.7607 + 9470TIP3 H250970 7.381 0.446 8.100 -0.9336 0.2752 -0.6931 + 9471TIP3 OH250971 5.495 0.770 7.686 0.2682 -0.6600 0.2553 + 9471TIP3 H150972 5.437 0.845 7.695 -0.2745 -1.2598 2.1997 + 9471TIP3 H250973 5.500 0.755 7.592 -0.9172 0.7807 -0.0791 + 9472TIP3 OH250974 1.287 0.754 0.367 -0.3043 0.6130 0.0122 + 9472TIP3 H150975 1.205 0.789 0.332 0.1320 2.5588 0.8153 + 9472TIP3 H250976 1.315 0.819 0.432 1.7957 -0.0829 -0.1248 + 9473TIP3 OH250977 2.932 1.965 0.189 -0.2713 -0.1225 -0.3972 + 9473TIP3 H150978 3.016 2.008 0.173 -0.3409 0.0439 -0.3205 + 9473TIP3 H250979 2.955 1.880 0.225 -0.1480 0.5360 1.1713 + 9474TIP3 OH250980 3.614 5.314 6.892 0.2209 -0.1683 -0.3693 + 9474TIP3 H150981 3.620 5.324 6.797 -0.0909 1.1036 -0.2722 + 9474TIP3 H250982 3.651 5.395 6.927 2.7049 -1.6617 0.6956 + 9475TIP3 OH250983 7.186 2.467 9.093 -0.0427 0.1311 0.2501 + 9475TIP3 H150984 7.175 2.378 9.127 -1.6632 -0.1123 -0.7609 + 9475TIP3 H250985 7.221 2.517 9.166 2.2564 -1.6070 0.4394 + 9476TIP3 OH250986 1.441 2.856 8.092 -0.6431 0.3753 -0.5482 + 9476TIP3 H150987 1.475 2.768 8.074 -0.9625 0.2179 -0.3863 + 9476TIP3 H250988 1.473 2.909 8.019 -0.4228 0.1315 -0.6301 + 9477TIP3 OH250989 7.446 0.116 2.692 0.3590 -0.0358 -0.5853 + 9477TIP3 H150990 7.372 0.175 2.708 2.4289 2.8230 -0.5641 + 9477TIP3 H250991 7.458 0.118 2.597 0.3459 -0.5726 -0.5999 + 9478TIP3 OH250992 4.078 0.831 7.952 0.8621 0.1948 0.0479 + 9478TIP3 H150993 4.066 0.820 7.858 0.5958 1.0170 -0.0222 + 9478TIP3 H250994 4.016 0.899 7.976 1.3041 0.3651 0.7290 + 9479TIP3 OH250995 1.589 0.763 9.011 -0.1205 0.0513 0.1835 + 9479TIP3 H150996 1.525 0.766 8.940 -0.2571 1.0226 0.3334 + 9479TIP3 H250997 1.667 0.724 8.973 -0.5619 -0.4615 -0.1993 + 9480TIP3 OH250998 6.766 6.088 6.787 0.6771 -0.4021 -0.3411 + 9480TIP3 H150999 6.788 6.167 6.837 -0.9556 2.4819 -3.7476 + 9480TIP3 H251000 6.695 6.048 6.836 0.4114 1.1946 0.6685 + 9481TIP3 OH251001 3.537 2.218 8.699 -0.2747 0.2687 -0.3248 + 9481TIP3 H151002 3.571 2.232 8.611 1.6546 -0.9559 0.1630 + 9481TIP3 H251003 3.493 2.300 8.721 -0.5967 0.6802 -2.3160 + 9482TIP3 OH251004 5.282 1.294 9.484 -0.0048 0.2086 0.1471 + 9482TIP3 H151005 5.260 1.381 9.516 2.2376 0.6852 0.5052 + 9482TIP3 H251006 5.227 1.283 9.406 -1.1823 1.4332 0.7657 + 9483TIP3 OH251007 3.303 1.739 10.044 0.1266 -0.0324 -0.2937 + 9483TIP3 H151008 3.314 1.759 10.137 0.2089 0.4154 -0.3951 + 9483TIP3 H251009 3.232 1.675 10.041 -0.9406 1.0931 -0.0327 + 9484TIP3 OH251010 2.827 3.914 8.735 -0.0425 0.1877 0.1011 + 9484TIP3 H151011 2.838 4.008 8.718 -0.5344 0.5759 1.7791 + 9484TIP3 H251012 2.780 3.881 8.658 2.2471 0.7803 -1.7031 + 9485TIP3 OH251013 5.530 1.537 9.513 0.1380 -0.2049 0.1396 + 9485TIP3 H151014 5.435 1.528 9.519 -0.0967 -0.2187 -2.5533 + 9485TIP3 H251015 5.552 1.608 9.573 -1.7910 0.9492 -0.4691 + 9486TIP3 OH251016 1.615 5.898 0.915 0.2480 0.6092 -0.0710 + 9486TIP3 H151017 1.568 5.981 0.911 -0.4051 0.2326 -0.2257 + 9486TIP3 H251018 1.690 5.916 0.972 -0.4353 1.0413 0.7148 + 9487TIP3 OH251019 3.893 6.219 0.563 -0.1546 0.1122 0.4799 + 9487TIP3 H151020 3.845 6.286 0.612 0.6107 0.5678 0.6233 + 9487TIP3 H251021 3.985 6.238 0.581 0.0652 -1.8840 1.7404 + 9488TIP3 OH251022 1.151 3.686 0.328 -0.0041 -0.3941 0.3033 + 9488TIP3 H151023 1.143 3.591 0.315 0.0516 -1.0174 3.8320 + 9488TIP3 H251024 1.231 3.710 0.281 0.7450 -2.3943 0.4380 + 9489TIP3 OH251025 4.236 4.110 9.713 0.6947 0.5215 -0.6067 + 9489TIP3 H151026 4.246 4.170 9.787 0.9990 -0.0673 -0.1620 + 9489TIP3 H251027 4.261 4.162 9.637 1.9658 0.6804 -0.1197 + 9490TIP3 OH251028 2.602 5.241 8.790 0.4870 0.1390 -0.3428 + 9490TIP3 H151029 2.616 5.252 8.884 1.7011 -0.7071 -0.3981 + 9490TIP3 H251030 2.515 5.201 8.784 0.9773 -1.1305 0.5261 + 9491TIP3 OH251031 0.529 0.356 8.539 -0.3560 -0.5057 -0.4740 + 9491TIP3 H151032 0.454 0.356 8.480 -0.8198 0.8288 0.0869 + 9491TIP3 H251033 0.576 0.276 8.517 -0.2464 0.1611 -2.9854 + 9492TIP3 OH251034 0.607 0.800 1.372 -0.2160 -0.5753 1.0275 + 9492TIP3 H151035 0.669 0.872 1.381 1.2158 -1.7714 1.0698 + 9492TIP3 H251036 0.524 0.836 1.404 -0.1167 1.7384 -1.0727 + 9493TIP3 OH251037 6.676 7.534 2.572 -0.1540 0.8284 -0.6466 + 9493TIP3 H151038 6.701 7.607 2.628 0.5841 0.3922 -0.3973 + 9493TIP3 H251039 6.750 7.520 2.514 -0.2778 0.2684 -0.6822 + 9494TIP3 OH251040 3.866 2.264 9.427 -0.1925 0.4081 -0.7161 + 9494TIP3 H151041 3.788 2.291 9.477 -1.5463 -2.4459 -1.0755 + 9494TIP3 H251042 3.848 2.295 9.338 0.4273 2.1588 -0.2646 + 9495TIP3 OH251043 1.870 5.441 0.027 0.2327 -1.0740 -0.4750 + 9495TIP3 H151044 1.946 5.466 -0.025 0.7602 -1.6617 0.0067 + 9495TIP3 H251045 1.905 5.391 0.100 -0.5782 -0.9594 0.0060 + 9496TIP3 OH251046 6.294 7.097 1.970 0.5090 -0.1350 -0.2195 + 9496TIP3 H151047 6.339 7.105 1.886 -0.5824 -0.6628 -0.8592 + 9496TIP3 H251048 6.203 7.116 1.951 0.7909 4.6719 1.6521 + 9497TIP3 OH251049 3.014 1.623 2.564 -0.0443 0.1604 0.0724 + 9497TIP3 H151050 2.944 1.688 2.568 0.0435 0.2098 1.1593 + 9497TIP3 H251051 3.057 1.629 2.650 0.1776 -1.0963 0.0611 + 9498TIP3 OH251052 1.956 1.352 8.303 0.5703 0.0723 -0.0605 + 9498TIP3 H151053 1.984 1.411 8.233 -0.2681 0.9421 0.3136 + 9498TIP3 H251054 2.002 1.270 8.285 -1.0567 -0.3689 -2.7356 + 9499TIP3 OH251055 6.811 2.153 1.908 0.3595 0.3421 0.1673 + 9499TIP3 H151056 6.900 2.152 1.943 -0.1024 1.8275 1.4644 + 9499TIP3 H251057 6.768 2.226 1.953 -0.2489 2.5690 -3.5947 + 9500TIP3 OH251058 0.350 6.102 0.794 -0.0063 0.6447 -0.0458 + 9500TIP3 H151059 0.342 6.125 0.701 -2.0979 -0.7644 -0.2776 + 9500TIP3 H251060 0.320 6.181 0.840 2.5192 1.9419 -0.4218 + 9501TIP3 OH251061 1.751 3.542 9.194 -0.3582 0.0437 0.2815 + 9501TIP3 H151062 1.794 3.625 9.174 -0.4798 0.7262 2.6240 + 9501TIP3 H251063 1.658 3.558 9.178 -0.3696 0.3355 0.6310 + 9502TIP3 OH251064 2.138 0.661 1.873 -0.2994 -0.0634 -0.5394 + 9502TIP3 H151065 2.232 0.643 1.880 -0.2461 0.1217 -0.7572 + 9502TIP3 H251066 2.105 0.594 1.814 0.0984 1.1702 -2.2549 + 9503TIP3 OH251067 1.479 6.138 0.920 -0.2960 0.4745 -0.3035 + 9503TIP3 H151068 1.527 6.204 0.969 2.2287 -0.2809 -1.5511 + 9503TIP3 H251069 1.506 6.151 0.829 -0.6969 -1.4688 -0.7572 + 9504TIP3 OH251070 5.582 1.381 0.048 -0.2422 -0.6148 -0.1376 + 9504TIP3 H151071 5.627 1.319 -0.009 1.2904 0.4588 -0.1410 + 9504TIP3 H251072 5.600 1.350 0.137 -0.1627 -0.6297 -0.1589 + 9505TIP3 OH251073 6.828 0.504 8.181 0.0507 0.4060 -0.5260 + 9505TIP3 H151074 6.895 0.553 8.228 0.3358 0.4790 -0.9976 + 9505TIP3 H251075 6.814 0.425 8.233 1.2763 -0.1258 -0.9724 + 9506TIP3 OH251076 6.697 7.129 2.324 -0.0520 0.1755 -0.3443 + 9506TIP3 H151077 6.683 7.051 2.270 3.9654 -1.1960 0.3217 + 9506TIP3 H251078 6.739 7.192 2.265 0.0368 0.4867 0.0459 + 9507TIP3 OH251079 4.840 7.293 0.530 0.2054 0.1684 0.3469 + 9507TIP3 H151080 4.834 7.239 0.451 0.6050 -1.3620 1.3192 + 9507TIP3 H251081 4.752 7.293 0.566 0.0666 0.7057 0.0229 + 9508TIP3 OH251082 6.474 3.023 2.579 -0.2839 -0.1488 0.0739 + 9508TIP3 H151083 6.488 3.094 2.642 -2.3225 -0.6660 1.1860 + 9508TIP3 H251084 6.492 2.943 2.629 -1.7510 -0.5574 -0.0109 + 9509TIP3 OH251085 4.771 4.930 7.331 -0.2517 -0.1784 -0.0275 + 9509TIP3 H151086 4.853 4.963 7.293 0.2831 -0.4711 0.8216 + 9509TIP3 H251087 4.718 4.903 7.256 -0.1878 1.4092 -0.6706 + 9510TIP3 OH251088 4.252 2.782 7.315 0.0354 -1.0059 0.4462 + 9510TIP3 H151089 4.267 2.728 7.237 -0.9466 1.2525 -1.4365 + 9510TIP3 H251090 4.203 2.857 7.283 1.1253 0.9244 2.9499 + 9511TIP3 OH251091 7.276 4.080 0.521 0.3712 0.1618 -0.2140 + 9511TIP3 H151092 7.243 4.007 0.470 0.1412 1.0358 -1.3538 + 9511TIP3 H251093 7.242 4.066 0.609 -1.1297 -0.1605 -0.8310 + 9512TIP3 OH251094 0.302 7.493 0.923 -0.2708 0.3299 -0.0442 + 9512TIP3 H151095 0.231 7.528 0.976 -2.0379 0.0117 -2.0791 + 9512TIP3 H251096 0.297 7.398 0.936 -0.9933 0.2154 -1.0699 + 9513TIP3 OH251097 2.103 7.139 2.908 -0.0539 -0.1572 0.5662 + 9513TIP3 H151098 2.107 7.067 2.846 1.2599 1.0086 -0.7769 + 9513TIP3 H251099 2.194 7.168 2.918 -0.7146 2.6446 -0.6314 + 9514TIP3 OH251100 2.860 6.930 8.073 0.0146 -0.1702 -0.1332 + 9514TIP3 H151101 2.945 6.942 8.114 -0.3948 0.6207 0.5135 + 9514TIP3 H251102 2.879 6.887 7.990 1.0086 -0.3039 0.1540 + 9515TIP3 OH251103 1.795 1.105 1.104 -0.1626 0.1747 -0.1204 + 9515TIP3 H151104 1.714 1.057 1.084 -0.3978 -0.1326 1.4352 + 9515TIP3 H251105 1.865 1.047 1.074 -0.4646 -0.8820 1.0878 + 9516TIP3 OH251106 3.553 7.516 7.277 -0.3738 0.0335 -0.4304 + 9516TIP3 H151107 3.517 7.525 7.365 -0.8455 0.0856 -0.6238 + 9516TIP3 H251108 3.539 7.601 7.236 -1.8994 -0.5512 -1.1877 + 9517TIP3 OH251109 5.142 0.917 9.269 -0.0376 -0.2278 -0.4054 + 9517TIP3 H151110 5.137 0.974 9.346 1.3157 -1.3225 0.5725 + 9517TIP3 H251111 5.081 0.846 9.288 1.4712 -1.3535 0.4905 + 9518TIP3 OH251112 0.076 2.652 2.313 -0.0633 0.2166 0.5663 + 9518TIP3 H151113 -0.006 2.636 2.266 1.4155 -0.5521 -1.9778 + 9518TIP3 H251114 0.079 2.746 2.327 0.3398 0.9065 -3.0403 + 9519TIP3 OH251115 5.931 1.495 2.598 0.3997 -0.2144 0.3441 + 9519TIP3 H151116 5.852 1.443 2.583 1.2154 -0.9006 -2.0413 + 9519TIP3 H251117 6.003 1.432 2.591 1.2429 0.6125 1.1804 + 9520TIP3 OH251118 2.833 4.418 8.078 -0.0905 0.3255 0.8350 + 9520TIP3 H151119 2.902 4.420 8.012 1.0458 0.3655 1.9709 + 9520TIP3 H251120 2.782 4.497 8.064 1.0203 1.0656 0.9079 + 9521TIP3 OH251121 1.603 3.845 2.285 0.3357 -0.2796 0.0820 + 9521TIP3 H151122 1.658 3.919 2.260 -0.7662 1.5137 2.4698 + 9521TIP3 H251123 1.525 3.853 2.229 0.6559 -0.2273 -0.3567 + 9522TIP3 OH251124 5.622 7.396 1.144 0.8879 -0.7343 0.4589 + 9522TIP3 H151125 5.663 7.375 1.060 -1.0511 0.9196 -0.9964 + 9522TIP3 H251126 5.653 7.484 1.164 1.2887 -1.0953 1.4855 + 9523TIP3 OH251127 3.283 6.711 2.894 0.1894 0.1089 -0.0863 + 9523TIP3 H151128 3.324 6.753 2.970 0.4796 0.7775 -0.5997 + 9523TIP3 H251129 3.233 6.639 2.931 1.9648 -0.8563 0.5400 + 9524TIP3 OH251130 2.122 2.838 3.068 -0.0664 -0.3704 0.2147 + 9524TIP3 H151131 2.087 2.819 3.155 0.1643 -0.1751 0.3505 + 9524TIP3 H251132 2.216 2.845 3.081 0.0290 -0.9420 -0.1588 + 9525TIP3 OH251133 2.382 0.074 2.262 0.3760 -0.4605 -0.1190 + 9525TIP3 H151134 2.354 0.163 2.283 -1.7373 -0.5041 -2.3499 + 9525TIP3 H251135 2.445 0.085 2.190 -2.0152 -0.7628 -2.4061 + 9526TIP3 OH251136 2.933 2.110 9.350 -0.0101 -0.2552 0.1383 + 9526TIP3 H151137 2.882 2.104 9.431 -0.6222 -0.0591 -0.2245 + 9526TIP3 H251138 2.920 2.025 9.307 1.8666 -1.0921 1.1340 + 9527TIP3 OH251139 0.040 2.415 8.388 -0.5782 0.6098 0.4712 + 9527TIP3 H151140 0.036 2.358 8.311 3.7529 -0.7334 0.9781 + 9527TIP3 H251141 0.037 2.504 8.353 -0.0694 0.0279 -1.1428 + 9528TIP3 OH251142 1.178 2.196 7.969 0.0832 -0.1044 0.3246 + 9528TIP3 H151143 1.269 2.228 7.971 0.4178 -0.9744 -0.2683 + 9528TIP3 H251144 1.158 2.175 8.060 0.5480 -0.0828 0.4361 + 9529TIP3 OH251145 6.218 3.671 0.668 0.3264 0.4939 0.3153 + 9529TIP3 H151146 6.191 3.743 0.726 -1.6893 0.3648 -0.3712 + 9529TIP3 H251147 6.294 3.706 0.621 0.2135 1.6707 0.9546 + 9530TIP3 OH251148 6.194 2.606 9.850 -0.1074 0.0128 0.2809 + 9530TIP3 H151149 6.161 2.610 9.939 0.3402 1.6605 0.4055 + 9530TIP3 H251150 6.137 2.543 9.806 -2.3744 1.5031 0.9032 + 9531TIP3 OH251151 4.682 6.959 1.033 0.2088 0.4717 0.4155 + 9531TIP3 H151152 4.721 6.931 1.116 0.8612 3.2996 1.1833 + 9531TIP3 H251153 4.755 6.959 0.971 -0.3801 -2.1376 -0.3953 + 9532TIP3 OH251154 3.881 2.621 8.165 0.8080 0.3107 0.3319 + 9532TIP3 H151155 3.937 2.627 8.243 0.9388 0.9615 0.1952 + 9532TIP3 H251156 3.887 2.708 8.125 -1.7133 0.9969 1.2581 + 9533TIP3 OH251157 1.625 2.107 2.480 -0.2123 -0.8082 0.1747 + 9533TIP3 H151158 1.530 2.100 2.481 -0.3041 0.2867 0.3150 + 9533TIP3 H251159 1.642 2.201 2.492 0.8925 -1.1406 1.4896 + 9534TIP3 OH251160 1.959 0.849 9.044 0.5000 0.8626 0.6433 + 9534TIP3 H151161 1.930 0.768 9.002 -0.0062 1.1810 0.3503 + 9534TIP3 H251162 2.018 0.889 8.980 1.8810 0.0558 1.3788 + 9535TIP3 OH251163 3.485 2.209 2.055 0.2258 -0.8445 -0.3521 + 9535TIP3 H151164 3.550 2.177 1.992 -0.6966 -0.6772 -1.4316 + 9535TIP3 H251165 3.446 2.130 2.092 -0.5236 -0.9912 -1.3966 + 9536TIP3 OH251166 0.953 7.388 0.922 0.5497 -0.1885 0.2549 + 9536TIP3 H151167 0.930 7.362 0.832 -2.3464 -1.2492 1.1813 + 9536TIP3 H251168 0.880 7.442 0.950 1.6902 0.5924 1.8094 + 9537TIP3 OH251169 2.019 1.141 7.749 -0.2004 0.0905 -0.1506 + 9537TIP3 H151170 2.047 1.079 7.682 -1.9114 -2.2899 1.1355 + 9537TIP3 H251171 1.923 1.139 7.744 -0.3198 1.5790 0.9056 + 9538TIP3 OH251172 6.578 2.573 1.163 0.3547 0.2431 0.1669 + 9538TIP3 H151173 6.606 2.590 1.073 -0.1922 2.3731 0.3325 + 9538TIP3 H251174 6.566 2.660 1.201 -0.5135 -0.6014 1.9658 + 9539TIP3 OH251175 5.086 4.779 2.226 -0.5367 0.1533 0.4363 + 9539TIP3 H151176 4.993 4.760 2.225 -0.7493 1.0862 0.9983 + 9539TIP3 H251177 5.116 4.758 2.138 -1.6016 1.3065 -0.2399 + 9540TIP3 OH251178 4.226 3.508 1.893 0.3734 -0.2204 0.5457 + 9540TIP3 H151179 4.305 3.455 1.893 0.8851 0.5074 1.4649 + 9540TIP3 H251180 4.182 3.485 1.975 0.2003 0.1889 0.5684 + 9541TIP3 OH251181 2.009 7.443 9.888 0.0670 0.1555 0.4758 + 9541TIP3 H151182 2.093 7.399 9.903 -0.1970 -1.0845 -1.3430 + 9541TIP3 H251183 1.948 7.400 9.947 0.5808 0.7161 1.4398 + 9542TIP3 OH251184 5.156 2.187 9.036 0.0709 0.2226 0.4492 + 9542TIP3 H151185 5.120 2.227 9.115 0.7509 0.3018 0.7254 + 9542TIP3 H251186 5.196 2.106 9.067 0.9320 0.5831 0.3020 + 9543TIP3 OH251187 5.771 4.029 8.417 -0.3444 0.0174 -0.4162 + 9543TIP3 H151188 5.849 4.050 8.470 -0.4956 -1.5829 0.4916 + 9543TIP3 H251189 5.732 3.954 8.460 -3.0591 1.4347 -0.2107 + 9544TIP3 OH251190 2.206 6.338 9.893 -0.5742 -0.0823 -0.0144 + 9544TIP3 H151191 2.165 6.400 9.833 0.7990 -0.3694 -1.3254 + 9544TIP3 H251192 2.291 6.319 9.853 -0.5391 -2.0251 0.8607 + 9545TIP3 OH251193 4.343 5.958 9.979 0.2424 0.4544 -0.4229 + 9545TIP3 H151194 4.382 5.961 10.067 -2.3567 0.9200 0.7852 + 9545TIP3 H251195 4.283 6.031 9.977 -2.7709 -1.8557 -1.0369 + 9546TIP3 OH251196 5.462 2.110 9.862 0.2993 -0.5248 0.1583 + 9546TIP3 H151197 5.396 2.166 9.821 2.0435 0.4251 -1.4798 + 9546TIP3 H251198 5.523 2.088 9.792 2.4949 -0.2254 1.8550 + 9547TIP3 OH251199 0.992 4.951 0.731 -0.5252 0.3431 0.2451 + 9547TIP3 H151200 0.901 4.939 0.704 -0.1804 -1.8045 -0.1666 + 9547TIP3 H251201 1.033 4.996 0.658 -0.6597 -1.2196 -0.8427 + 9548TIP3 OH251202 4.334 2.534 7.162 -0.2252 -0.5021 0.0865 + 9548TIP3 H151203 4.341 2.486 7.080 1.3517 -1.2200 0.6019 + 9548TIP3 H251204 4.407 2.596 7.160 -0.4746 -0.1712 0.7256 + 9549TIP3 OH251205 6.246 4.714 0.903 0.4788 -0.0434 -0.0321 + 9549TIP3 H151206 6.219 4.707 0.995 -0.5725 0.6477 -0.2788 + 9549TIP3 H251207 6.299 4.794 0.900 -0.0542 0.3041 -0.1618 + 9550TIP3 OH251208 5.008 4.198 6.800 0.2931 -0.5410 -0.4930 + 9550TIP3 H151209 5.024 4.134 6.731 -0.6523 -0.1090 -1.1396 + 9550TIP3 H251210 5.095 4.233 6.821 0.9201 -2.4857 0.3614 + 9551TIP3 OH251211 0.998 5.392 0.938 -0.8160 -0.4326 -0.3242 + 9551TIP3 H151212 0.905 5.386 0.920 -0.7054 -0.6549 -0.8263 + 9551TIP3 H251213 1.019 5.485 0.927 -1.0129 -0.3502 -0.0204 + 9552TIP3 OH251214 0.897 5.069 9.278 -0.1049 0.2303 0.0611 + 9552TIP3 H151215 0.957 5.141 9.298 2.1202 -0.8782 -2.1361 + 9552TIP3 H251216 0.935 4.993 9.321 -1.5731 0.0370 1.0572 + 9553TIP3 OH251217 2.795 0.562 7.192 0.1691 0.2480 0.0419 + 9553TIP3 H151218 2.817 0.637 7.249 -3.0653 1.3041 0.0656 + 9553TIP3 H251219 2.764 0.602 7.111 -1.3961 -1.0359 -0.0378 + 9554TIP3 OH251220 6.422 2.322 2.497 0.4119 0.0903 -0.7424 + 9554TIP3 H151221 6.388 2.411 2.487 -0.1544 -0.1297 -0.8414 + 9554TIP3 H251222 6.483 2.327 2.570 0.3064 0.5362 -0.6838 + 9555TIP3 OH251223 2.241 2.556 1.886 0.0498 0.0309 0.4698 + 9555TIP3 H151224 2.275 2.530 1.800 0.6977 -1.1139 1.0475 + 9555TIP3 H251225 2.152 2.521 1.888 -0.3443 0.9523 -0.1134 + 9556TIP3 OH251226 2.193 2.210 1.808 0.1818 0.0960 -0.3847 + 9556TIP3 H151227 2.167 2.193 1.899 -2.1422 -1.1871 -1.1798 + 9556TIP3 H251228 2.187 2.305 1.799 -1.5112 0.0991 0.3315 + 9557TIP3 OH251229 0.401 3.521 7.998 0.3576 -0.2718 0.0340 + 9557TIP3 H151230 0.313 3.519 8.034 -0.2934 -3.6206 -1.3187 + 9557TIP3 H251231 0.456 3.485 8.068 0.6088 1.2395 0.6520 + 9558TIP3 OH251232 3.753 4.195 0.316 -0.1672 -0.3761 -0.3056 + 9558TIP3 H151233 3.692 4.224 0.247 2.0682 2.2595 -1.3563 + 9558TIP3 H251234 3.701 4.199 0.396 -2.0325 -0.5730 -1.4373 + 9559TIP3 OH251235 4.664 4.344 7.394 -0.4673 0.2272 1.1470 + 9559TIP3 H151236 4.702 4.396 7.322 -0.2875 0.1655 1.1960 + 9559TIP3 H251237 4.738 4.294 7.429 -0.5413 0.3083 1.4203 + 9560TIP3 OH251238 3.046 4.505 0.721 -0.1819 0.0114 0.2815 + 9560TIP3 H151239 2.985 4.464 0.783 0.0062 1.2190 1.3116 + 9560TIP3 H251240 3.054 4.441 0.650 -0.0243 -1.6502 1.7190 + 9561TIP3 OH251241 4.016 6.639 9.415 0.1463 -0.5820 0.2646 + 9561TIP3 H151242 3.996 6.607 9.328 1.9417 -3.0555 0.6834 + 9561TIP3 H251243 3.931 6.643 9.459 -0.7410 0.4036 -1.4446 + 9562TIP3 OH251244 6.396 1.823 1.007 0.5437 -0.3539 -0.3754 + 9562TIP3 H151245 6.379 1.803 0.915 0.6950 -3.2676 0.1307 + 9562TIP3 H251246 6.336 1.766 1.055 1.2185 0.3188 1.3506 + 9563TIP3 OH251247 6.234 4.858 8.625 -0.3610 0.4605 -0.1537 + 9563TIP3 H151248 6.279 4.909 8.557 -0.8314 -1.2658 -1.8725 + 9563TIP3 H251249 6.297 4.789 8.647 -0.6590 0.3500 0.3599 + 9564TIP3 OH251250 6.020 5.519 2.432 0.3682 -0.4632 0.4006 + 9564TIP3 H151251 6.043 5.510 2.340 -0.5215 -0.6812 0.1988 + 9564TIP3 H251252 5.958 5.591 2.435 -0.0175 -0.8011 0.7556 + 9565TIP3 OH251253 3.172 4.593 3.053 0.1034 -0.0008 -0.3852 + 9565TIP3 H151254 3.232 4.661 3.083 1.9022 -1.0343 -1.4515 + 9565TIP3 H251255 3.226 4.515 3.044 -1.3801 -0.9695 -1.5254 + 9566TIP3 OH251256 6.152 7.527 1.714 0.4033 0.3120 0.6652 + 9566TIP3 H151257 6.217 7.533 1.785 1.0327 -1.5798 0.3166 + 9566TIP3 H251258 6.078 7.480 1.754 -0.0230 0.9003 0.5749 + 9567TIP3 OH251259 0.595 3.016 1.270 0.2430 0.1040 -1.0493 + 9567TIP3 H151260 0.610 3.006 1.176 0.2508 -0.0457 -1.0330 + 9567TIP3 H251261 0.501 3.035 1.278 0.0778 -0.6783 -1.0352 + 9568TIP3 OH251262 6.790 3.541 2.771 0.0571 0.2889 0.1251 + 9568TIP3 H151263 6.772 3.499 2.855 0.2741 0.8703 0.4654 + 9568TIP3 H251264 6.750 3.627 2.779 1.4845 0.9577 0.2454 + 9569TIP3 OH251265 1.700 0.841 2.000 -0.1451 -0.3335 -0.1823 + 9569TIP3 H151266 1.740 0.892 2.071 0.3155 -3.1431 1.7464 + 9569TIP3 H251267 1.624 0.893 1.973 -0.7411 0.5841 2.8498 + 9570TIP3 OH251268 0.404 6.920 9.566 -0.3394 -0.1114 -0.1475 + 9570TIP3 H151269 0.336 6.987 9.575 0.0085 0.6504 -2.5811 + 9570TIP3 H251270 0.457 6.929 9.645 -0.9161 1.7854 0.0713 + 9571TIP3 OH251271 6.559 3.277 0.609 0.2148 0.3221 0.2971 + 9571TIP3 H151272 6.523 3.364 0.590 -1.1392 -0.2458 0.1561 + 9571TIP3 H251273 6.552 3.230 0.526 0.6657 -0.0255 0.4517 + 9572TIP3 OH251274 4.329 4.061 1.171 -0.0434 -0.5836 -0.2849 + 9572TIP3 H151275 4.348 4.152 1.147 -0.2791 -0.9049 -1.7603 + 9572TIP3 H251276 4.398 4.038 1.233 0.5378 0.3322 -0.5629 + 9573TIP3 OH251277 2.541 6.616 8.566 0.0259 -0.3838 -0.3814 + 9573TIP3 H151278 2.498 6.701 8.561 -0.9992 -0.8497 0.2799 + 9573TIP3 H251279 2.570 6.598 8.476 -0.3241 0.3613 -0.6484 + 9574TIP3 OH251280 3.134 1.787 6.718 0.0651 -0.3119 -0.1250 + 9574TIP3 H151281 3.197 1.814 6.784 -0.5782 -0.7931 0.7159 + 9574TIP3 H251282 3.061 1.849 6.727 0.1618 -0.1053 -0.6968 + 9575TIP3 OH251283 4.433 7.407 8.614 -0.2285 0.1252 -0.3901 + 9575TIP3 H151284 4.516 7.427 8.656 -0.1273 -1.0988 0.0079 + 9575TIP3 H251285 4.440 7.449 8.528 0.9141 -0.2102 -0.4766 + 9576TIP3 OH251286 2.168 6.331 7.802 -0.2282 -0.0443 -0.2301 + 9576TIP3 H151287 2.086 6.367 7.768 0.1912 2.3655 1.0625 + 9576TIP3 H251288 2.142 6.249 7.844 -1.9969 0.6542 0.1409 + 9577TIP3 OH251289 6.061 6.280 8.514 0.7432 0.1242 -0.1972 + 9577TIP3 H151290 6.060 6.257 8.421 0.7160 0.5270 -0.3011 + 9577TIP3 H251291 5.973 6.315 8.531 0.1344 -1.5969 0.4230 + 9578TIP3 OH251292 5.968 4.272 2.167 0.3571 0.8093 -0.0192 + 9578TIP3 H151293 5.878 4.246 2.187 0.5841 -0.0025 -0.0143 + 9578TIP3 H251294 6.020 4.192 2.180 0.7361 0.5782 -2.3970 + 9579TIP3 OH251295 1.343 5.770 7.875 -0.0289 0.1195 0.1065 + 9579TIP3 H151296 1.307 5.742 7.791 -0.9232 -0.2548 0.5935 + 9579TIP3 H251297 1.275 5.827 7.912 0.5546 0.6442 0.3760 + 9580TIP3 OH251298 3.578 6.279 9.223 0.6110 -0.5568 -0.1621 + 9580TIP3 H151299 3.525 6.292 9.302 -0.5875 1.7174 -1.2722 + 9580TIP3 H251300 3.629 6.200 9.243 -0.0143 -0.3798 2.6675 + 9581TIP3 OH251301 3.708 3.653 2.600 0.2393 -0.1772 0.2473 + 9581TIP3 H151302 3.744 3.636 2.513 1.3908 0.3216 0.6079 + 9581TIP3 H251303 3.637 3.716 2.584 -0.9627 -1.6785 -0.5483 + 9582TIP3 OH251304 2.851 1.746 7.566 0.1677 -0.0903 -0.2280 + 9582TIP3 H151305 2.800 1.817 7.526 0.9192 1.2364 1.0710 + 9582TIP3 H251306 2.903 1.711 7.494 1.3091 2.0791 -0.5682 + 9583TIP3 OH251307 6.430 3.507 1.388 -0.7326 -0.2647 -1.3634 + 9583TIP3 H151308 6.502 3.521 1.449 -0.9895 -0.2580 -1.0633 + 9583TIP3 H251309 6.453 3.559 1.311 0.5307 -1.7295 -2.0471 + 9584TIP3 OH251310 1.458 4.728 0.021 -0.3883 0.3127 -0.2756 + 9584TIP3 H151311 1.424 4.702 0.107 -1.0576 0.3844 -0.5127 + 9584TIP3 H251312 1.465 4.824 0.026 3.1843 0.1661 1.0121 + 9585TIP3 OH251313 5.476 6.183 9.680 -0.1167 -0.1810 0.2688 + 9585TIP3 H151314 5.436 6.247 9.622 -2.1686 -0.6598 1.0357 + 9585TIP3 H251315 5.471 6.100 9.632 0.3315 -0.1663 0.2013 + 9586TIP3 OH251316 1.169 7.227 6.890 -0.1183 -0.0278 -0.2319 + 9586TIP3 H151317 1.251 7.255 6.851 0.6111 -0.4053 0.9594 + 9586TIP3 H251318 1.170 7.132 6.884 0.0703 -0.1040 0.7757 + 9587TIP3 OH251319 3.070 1.132 9.107 -0.2436 0.6080 -0.1244 + 9587TIP3 H151320 3.016 1.064 9.068 -0.1688 -0.2275 1.1755 + 9587TIP3 H251321 3.153 1.127 9.059 0.6937 -1.9805 1.5413 + 9588TIP3 OH251322 1.579 4.049 0.921 -0.1154 0.5836 0.9472 + 9588TIP3 H151323 1.609 4.017 1.006 1.2811 -3.1447 -0.7092 + 9588TIP3 H251324 1.484 4.040 0.923 0.0951 -3.0011 1.0549 + 9589TIP3 OH251325 4.566 4.258 9.865 -0.1744 0.1052 -0.0105 + 9589TIP3 H151326 4.648 4.255 9.815 0.5099 1.9876 0.9021 + 9589TIP3 H251327 4.505 4.305 9.809 0.3615 1.5216 0.5374 + 9590TIP3 OH251328 2.342 5.211 7.678 -0.4892 -0.4214 -0.0104 + 9590TIP3 H151329 2.360 5.295 7.637 0.3088 -0.3062 0.5564 + 9590TIP3 H251330 2.423 5.162 7.670 -0.4257 -0.5337 1.0859 + 9591TIP3 OH251331 5.533 3.726 9.391 -0.0738 0.3871 -0.1629 + 9591TIP3 H151332 5.522 3.739 9.297 0.6028 -0.8987 -0.4361 + 9591TIP3 H251333 5.599 3.790 9.417 -0.8690 1.3259 -0.3772 + 9592TIP3 OH251334 3.978 5.703 2.274 -0.1259 -0.6547 0.0640 + 9592TIP3 H151335 3.930 5.639 2.222 -0.0268 0.8167 -1.9249 + 9592TIP3 H251336 3.910 5.751 2.322 -0.2298 -1.8737 1.1933 + 9593TIP3 OH251337 5.038 0.912 2.086 0.2343 -0.2514 0.1784 + 9593TIP3 H151338 4.974 0.922 2.156 -1.1287 -0.5069 -0.9841 + 9593TIP3 H251339 5.075 0.825 2.100 -0.7654 -0.7197 0.0221 + 9594TIP3 OH251340 4.216 6.349 0.276 -0.2148 -0.5707 0.3603 + 9594TIP3 H151341 4.127 6.383 0.263 0.1854 0.7462 0.9861 + 9594TIP3 H251342 4.254 6.406 0.342 1.3837 -0.6336 -0.4709 + 9595TIP3 OH251343 2.172 4.493 9.202 -0.6361 -0.3164 -0.5142 + 9595TIP3 H151344 2.255 4.459 9.236 -0.0128 1.5051 -0.1222 + 9595TIP3 H251345 2.195 4.535 9.120 -1.7866 -2.7404 -2.1886 + 9596TIP3 OH251346 0.510 1.102 0.498 0.2577 0.1518 -0.2842 + 9596TIP3 H151347 0.517 1.148 0.414 1.5775 1.9164 0.7459 + 9596TIP3 H251348 0.555 1.158 0.561 -1.4504 -0.6999 1.8129 + 9597TIP3 OH251349 7.053 1.323 9.669 -0.5817 -0.1148 -0.0700 + 9597TIP3 H151350 7.124 1.358 9.723 0.3610 -2.8605 0.6474 + 9597TIP3 H251351 6.996 1.278 9.731 -1.7163 0.1099 -0.9234 + 9598TIP3 OH251352 4.352 1.817 0.894 -0.7539 -0.4240 0.4534 + 9598TIP3 H151353 4.324 1.907 0.911 -0.0100 0.3245 -1.9439 + 9598TIP3 H251354 4.271 1.766 0.902 -0.8254 -0.0641 4.2059 + 9599TIP3 OH251355 0.180 4.549 7.891 0.6119 -0.1756 0.1325 + 9599TIP3 H151356 0.192 4.564 7.984 -1.4098 0.5720 0.3108 + 9599TIP3 H251357 0.144 4.631 7.857 -0.4557 -1.0405 -0.9292 + 9600TIP3 OH251358 4.896 1.167 8.212 -0.4657 -0.0029 -0.6341 + 9600TIP3 H151359 4.937 1.253 8.206 -1.2297 0.4336 0.1471 + 9600TIP3 H251360 4.802 1.185 8.212 -0.7252 -0.9988 -2.7616 + 9601TIP3 OH251361 0.732 2.831 7.532 0.1987 -0.4592 -0.1455 + 9601TIP3 H151362 0.681 2.751 7.544 0.0059 -0.3090 0.0578 + 9601TIP3 H251363 0.760 2.829 7.441 -0.6169 -0.2841 -0.4097 + 9602TIP3 OH251364 6.439 6.939 2.422 -0.0225 0.2363 0.2593 + 9602TIP3 H151365 6.397 6.917 2.505 -2.1295 -1.4410 -1.1390 + 9602TIP3 H251366 6.388 7.011 2.387 -0.5809 -0.5232 -0.5512 + 9603TIP3 OH251367 3.229 1.451 6.808 0.5864 0.7206 -0.6350 + 9603TIP3 H151368 3.314 1.450 6.852 0.8952 0.5169 -1.2156 + 9603TIP3 H251369 3.177 1.386 6.854 0.4951 1.3576 0.1936 + 9604TIP3 OH251370 6.511 6.991 8.907 -0.3939 -0.3013 0.2419 + 9604TIP3 H151371 6.481 7.038 8.829 4.6085 -0.2968 -2.0574 + 9604TIP3 H251372 6.505 7.055 8.978 -1.0506 1.1779 -1.0908 + 9605TIP3 OH251373 1.792 1.073 2.569 -0.2104 -0.4599 0.4095 + 9605TIP3 H151374 1.716 1.016 2.571 -0.6891 0.1420 -0.3252 + 9605TIP3 H251375 1.771 1.140 2.504 0.9800 -0.3346 0.1210 + 9606TIP3 OH251376 3.181 2.164 8.109 -0.5654 -0.2900 0.4907 + 9606TIP3 H151377 3.211 2.135 8.023 1.0505 -0.9804 1.2479 + 9606TIP3 H251378 3.122 2.094 8.138 0.6766 -1.1922 0.8879 + 9607TIP3 OH251379 0.508 7.103 8.716 -0.1421 0.2318 -0.3530 + 9607TIP3 H151380 0.526 7.148 8.634 1.7133 -1.6633 -1.0643 + 9607TIP3 H251381 0.463 7.022 8.691 -0.9732 0.3543 0.6544 + 9608TIP3 OH251382 6.793 4.829 0.436 -0.4479 1.0265 0.2623 + 9608TIP3 H151383 6.781 4.890 0.364 -0.2771 2.5798 1.4968 + 9608TIP3 H251384 6.734 4.861 0.505 -0.0307 0.0567 1.1043 + 9609TIP3 OH251385 5.911 5.826 9.690 -0.3731 -0.6920 -0.3755 + 9609TIP3 H151386 5.967 5.904 9.689 0.2477 -1.1253 -0.1005 + 9609TIP3 H251387 5.857 5.835 9.612 0.1637 -0.3147 -0.7170 + 9610TIP3 OH251388 4.480 4.016 9.329 0.3556 0.1453 -0.0312 + 9610TIP3 H151389 4.446 4.065 9.254 -0.6187 -0.4479 0.0042 + 9610TIP3 H251390 4.473 3.925 9.303 -0.1923 -0.0823 0.8538 + 9611TIP3 OH251391 7.083 2.922 0.054 -0.0451 0.1032 1.1362 + 9611TIP3 H151392 7.118 3.005 0.021 -1.5972 0.3312 -0.0848 + 9611TIP3 H251393 7.103 2.858 -0.014 -1.0496 0.0326 0.8878 + 9612TIP3 OH251394 0.482 2.110 0.998 -0.2596 0.2081 0.5459 + 9612TIP3 H151395 0.426 2.081 1.070 0.9615 -0.3497 1.2927 + 9612TIP3 H251396 0.421 2.139 0.930 -1.4881 -1.7210 0.7598 + 9613TIP3 OH251397 0.948 5.707 10.067 -0.1165 0.1691 -0.2759 + 9613TIP3 H151398 1.036 5.739 10.044 0.6581 -1.1665 0.6417 + 9613TIP3 H251399 0.965 5.623 10.112 -1.9408 -0.7653 -1.2418 + 9614TIP3 OH251400 0.177 7.126 1.602 -0.0193 0.1534 -0.2650 + 9614TIP3 H151401 0.264 7.155 1.574 1.7005 -3.2115 1.0817 + 9614TIP3 H251402 0.192 7.081 1.685 -3.3695 0.8300 0.8544 + 9615TIP3 OH251403 3.014 2.611 8.576 -0.4503 0.0137 0.3902 + 9615TIP3 H151404 2.923 2.635 8.559 -0.3396 0.0726 -0.1450 + 9615TIP3 H251405 3.028 2.633 8.668 -0.9053 0.2289 0.4123 + 9616TIP3 OH251406 5.529 0.650 8.831 -0.2635 0.4057 0.3664 + 9616TIP3 H151407 5.473 0.713 8.876 -0.6252 0.0952 0.3532 + 9616TIP3 H251408 5.493 0.643 8.743 0.3819 0.9343 0.0480 + 9617TIP3 OH251409 1.571 5.226 6.709 -0.3912 0.0145 0.6939 + 9617TIP3 H151410 1.614 5.141 6.709 -0.1163 0.1379 2.1703 + 9617TIP3 H251411 1.639 5.287 6.681 -0.7812 -0.2959 -1.0959 + 9618TIP3 OH251412 5.388 7.377 9.054 0.1421 -0.3549 -0.6088 + 9618TIP3 H151413 5.301 7.340 9.039 0.0521 -0.0425 -0.8718 + 9618TIP3 H251414 5.441 7.343 8.981 -0.2442 1.0028 -1.5514 + 9619TIP3 OH251415 5.254 4.263 6.916 -0.2069 0.2893 0.2256 + 9619TIP3 H151416 5.268 4.352 6.885 0.5543 0.1303 0.0886 + 9619TIP3 H251417 5.298 4.208 6.851 0.7087 -0.0900 1.1511 + 9620TIP3 OH251418 4.495 3.421 10.039 -0.3917 -0.1719 0.0367 + 9620TIP3 H151419 4.463 3.422 10.129 -1.2143 0.9251 -0.2527 + 9620TIP3 H251420 4.520 3.512 10.021 1.5797 -0.7183 -0.2338 + 9621TIP3 OH251421 4.113 4.632 7.185 0.0147 0.2438 0.6241 + 9621TIP3 H151422 4.157 4.553 7.154 -0.2078 -0.3821 1.8442 + 9621TIP3 H251423 4.041 4.646 7.122 0.7417 0.1554 -0.2536 + 9622TIP3 OH251424 5.056 0.937 1.239 0.1451 0.5943 -0.4788 + 9622TIP3 H151425 4.988 0.960 1.176 -1.0115 0.0565 0.5167 + 9622TIP3 H251426 5.050 1.006 1.306 -0.6678 -0.4205 0.5237 + 9623TIP3 OH251427 1.602 3.880 1.144 -0.0134 0.2360 0.3403 + 9623TIP3 H151428 1.570 3.791 1.129 -2.0703 0.9581 0.1175 + 9623TIP3 H251429 1.536 3.919 1.201 -0.3870 2.3297 -1.4245 + 9624TIP3 OH251430 6.955 6.734 1.375 -0.1779 0.1932 0.0338 + 9624TIP3 H151431 6.960 6.822 1.414 0.1790 -0.0444 0.5347 + 9624TIP3 H251432 6.880 6.738 1.315 0.9157 1.3891 -1.3383 + 9625TIP3 OH251433 6.679 1.065 9.036 0.1800 0.4075 0.2526 + 9625TIP3 H151434 6.609 0.999 9.037 0.4463 0.1212 1.0160 + 9625TIP3 H251435 6.735 1.040 8.961 -0.2459 0.3385 -0.0445 + 9626TIP3 OH251436 5.630 6.560 9.755 0.2835 -0.1814 -0.1111 + 9626TIP3 H151437 5.619 6.644 9.799 -1.0079 -0.0154 -0.6975 + 9626TIP3 H251438 5.585 6.497 9.812 -1.2424 0.0069 -1.0366 + 9627TIP3 OH251439 0.080 4.367 0.018 -0.2687 0.2207 0.2458 + 9627TIP3 H151440 0.149 4.394 0.079 0.1885 1.0572 -0.5987 + 9627TIP3 H251441 0.004 4.420 0.043 0.3832 1.7763 -0.8746 + 9628TIP3 OH251442 5.112 6.177 0.036 0.4601 0.1467 0.6405 + 9628TIP3 H151443 5.165 6.123 -0.023 -0.1319 0.5784 -0.2994 + 9628TIP3 H251444 5.107 6.126 0.117 -1.1339 -1.8139 -0.6223 + 9629TIP3 OH251445 7.255 7.495 9.817 -0.9073 0.0902 -0.3574 + 9629TIP3 H151446 7.249 7.428 9.886 2.7783 2.3103 2.4945 + 9629TIP3 H251447 7.203 7.568 9.851 1.3801 1.4038 0.5037 + 9630TIP3 OH251448 6.271 4.459 10.098 -0.1689 0.1922 -0.3157 + 9630TIP3 H151449 6.275 4.525 10.168 -0.7321 -0.2758 0.1726 + 9630TIP3 H251450 6.183 4.469 10.062 0.7505 1.7769 -2.3300 + 9631TIP3 OH251451 6.349 6.218 7.875 0.1579 0.0587 0.4353 + 9631TIP3 H151452 6.307 6.133 7.861 0.5407 -0.0612 0.0225 + 9631TIP3 H251453 6.276 6.280 7.879 -0.2422 -0.4590 2.1512 + 9632TIP3 OH251454 1.089 5.170 8.526 -0.2690 0.8152 -0.2613 + 9632TIP3 H151455 1.001 5.206 8.517 -0.7227 -0.2964 -0.4553 + 9632TIP3 H251456 1.148 5.244 8.507 -1.1549 1.4522 -0.5815 + 9633TIP3 OH251457 6.501 1.947 1.526 -0.4611 -0.1941 0.4676 + 9633TIP3 H151458 6.524 1.928 1.617 1.4991 0.3740 0.1456 + 9633TIP3 H251459 6.495 2.042 1.522 -0.6901 -0.2240 0.0383 + 9634TIP3 OH251460 2.742 7.175 2.608 -0.2245 -0.1732 0.0423 + 9634TIP3 H151461 2.755 7.247 2.670 0.9327 -0.7686 0.5214 + 9634TIP3 H251462 2.689 7.111 2.655 0.6280 -0.6115 0.4232 + 9635TIP3 OH251463 3.446 7.160 7.506 -0.0776 0.2019 -0.2797 + 9635TIP3 H151464 3.385 7.161 7.432 1.5759 -1.5037 -1.7853 + 9635TIP3 H251465 3.499 7.081 7.491 1.0581 0.4360 2.1402 + 9636TIP3 OH251466 6.329 5.768 9.045 -0.1939 -0.2809 0.5743 + 9636TIP3 H151467 6.392 5.829 9.082 0.0388 -0.4258 0.4168 + 9636TIP3 H251468 6.267 5.823 8.998 0.6032 -0.2377 -0.4480 + 9637TIP3 OH251469 1.034 0.517 9.789 -0.0132 -0.0940 0.1769 + 9637TIP3 H151470 0.944 0.512 9.822 -0.4379 2.0042 -0.4788 + 9637TIP3 H251471 1.037 0.453 9.717 -0.5494 -1.1492 1.0635 + 9638TIP3 OH251472 3.603 0.011 2.629 -0.3481 0.0546 0.1723 + 9638TIP3 H151473 3.667 0.056 2.684 -1.3132 -0.3118 1.6620 + 9638TIP3 H251474 3.575 -0.064 2.682 0.3236 -1.6387 -1.7294 + 9639TIP3 OH251475 3.263 6.165 0.873 0.5920 -0.6483 -0.2862 + 9639TIP3 H151476 3.252 6.200 0.785 -1.2839 0.5298 0.3440 + 9639TIP3 H251477 3.330 6.221 0.913 -0.7083 0.8043 -0.0456 + 9640TIP3 OH251478 6.524 4.809 2.976 -0.0494 -0.3658 0.1805 + 9640TIP3 H151479 6.601 4.776 2.930 0.0190 1.3300 -1.0274 + 9640TIP3 H251480 6.469 4.732 2.990 1.0258 -1.3125 -0.6311 + 9641TIP3 OH251481 0.070 6.177 1.312 0.0661 -0.3704 0.0241 + 9641TIP3 H151482 0.099 6.129 1.235 1.1344 -1.2298 0.9193 + 9641TIP3 H251483 0.123 6.257 1.312 0.4835 -0.6426 0.1649 + 9642TIP3 OH251484 5.435 1.242 7.614 0.0962 -0.2087 0.2196 + 9642TIP3 H151485 5.469 1.188 7.543 0.1783 0.4603 -0.2675 + 9642TIP3 H251486 5.401 1.320 7.570 0.7383 0.5144 0.9715 + 9643TIP3 OH251487 2.634 0.700 0.853 -0.1432 0.4139 0.8338 + 9643TIP3 H151488 2.610 0.789 0.825 1.7879 0.8628 0.4769 + 9643TIP3 H251489 2.644 0.651 0.771 2.1590 0.8223 0.8026 + 9644TIP3 OH251490 3.311 3.816 9.712 -0.3385 0.3431 -0.0115 + 9644TIP3 H151491 3.300 3.770 9.629 0.8238 -0.0284 0.0260 + 9644TIP3 H251492 3.400 3.850 9.710 0.1513 -0.6956 1.5637 + 9645TIP3 OH251493 3.753 6.229 9.727 0.5736 -0.0522 -0.7666 + 9645TIP3 H151494 3.823 6.285 9.693 0.2722 -0.8409 -2.8302 + 9645TIP3 H251495 3.798 6.156 9.769 0.9622 0.6801 0.1203 + 9646TIP3 OH251496 5.391 3.565 8.172 0.0473 0.1956 0.1270 + 9646TIP3 H151497 5.465 3.625 8.173 0.8266 -0.6669 -1.5750 + 9646TIP3 H251498 5.388 3.531 8.082 -0.3297 -2.3227 0.9926 + 9647TIP3 OH251499 5.965 4.818 8.749 0.0053 -0.2102 0.6488 + 9647TIP3 H151500 5.919 4.741 8.782 -0.0446 -0.6515 -0.4211 + 9647TIP3 H251501 6.050 4.785 8.719 1.1881 0.6389 2.8438 + 9648TIP3 OH251502 1.290 2.444 8.760 0.1246 -0.4188 0.2934 + 9648TIP3 H151503 1.248 2.518 8.803 0.8125 0.2817 -0.2120 + 9648TIP3 H251504 1.383 2.467 8.758 0.4823 -1.7081 0.9399 + 9649TIP3 OH251505 7.379 2.149 1.834 -0.4533 -0.3758 -0.4057 + 9649TIP3 H151506 7.446 2.081 1.826 0.7695 0.8044 -0.6278 + 9649TIP3 H251507 7.360 2.154 1.927 0.6498 0.0628 -0.1897 + 9650TIP3 OH251508 0.764 4.094 2.103 0.2365 0.2363 0.1779 + 9650TIP3 H151509 0.701 4.096 2.175 0.9071 -0.9534 0.8188 + 9650TIP3 H251510 0.848 4.119 2.143 1.0118 -2.2475 0.2886 + 9651TIP3 OH251511 6.415 1.449 9.239 -0.3177 -0.0852 -0.2354 + 9651TIP3 H151512 6.495 1.457 9.186 -0.3796 -0.0191 -0.3194 + 9651TIP3 H251513 6.358 1.392 9.188 -0.7884 0.8112 -0.7351 + 9652TIP3 OH251514 1.846 3.947 1.750 -1.0159 0.1375 -0.4199 + 9652TIP3 H151515 1.820 3.949 1.842 2.4272 0.9308 0.6961 + 9652TIP3 H251516 1.897 3.867 1.742 -0.0900 0.7958 -1.2378 + 9653TIP3 OH251517 3.127 6.133 2.077 0.2367 0.5833 -0.0040 + 9653TIP3 H151518 3.125 6.215 2.127 -0.1154 -0.3621 1.5786 + 9653TIP3 H251519 3.218 6.103 2.084 0.3400 0.7766 -0.4924 + 9654TIP3 OH251520 4.660 5.375 0.288 0.1646 -0.3184 0.5990 + 9654TIP3 H151521 4.705 5.404 0.368 -0.2296 -1.4615 1.2730 + 9654TIP3 H251522 4.655 5.280 0.298 0.4142 -0.5187 -0.9712 + 9655TIP3 OH251523 3.989 5.933 8.031 1.0102 0.2044 -0.6361 + 9655TIP3 H151524 3.930 6.004 8.007 0.3117 -0.1505 -0.0091 + 9655TIP3 H251525 3.953 5.899 8.113 1.7055 -0.4555 -0.5978 + 9656TIP3 OH251526 5.284 0.644 9.607 0.0091 0.5776 0.2088 + 9656TIP3 H151527 5.298 0.714 9.542 2.7613 0.0644 0.1549 + 9656TIP3 H251528 5.320 0.679 9.688 -1.2777 0.3037 0.9200 + 9657TIP3 OH251529 0.582 7.168 8.446 0.7960 -0.0143 0.2182 + 9657TIP3 H151530 0.533 7.151 8.365 -0.4388 0.4325 0.8452 + 9657TIP3 H251531 0.671 7.135 8.428 0.0677 -1.6321 -0.6613 + 9658TIP3 OH251532 1.035 1.252 1.078 0.6223 -0.0987 0.2636 + 9658TIP3 H151533 1.100 1.300 1.129 0.2045 0.5790 0.1685 + 9658TIP3 H251534 0.987 1.319 1.031 -0.1708 -0.5865 0.3535 + 9659TIP3 OH251535 0.989 4.733 7.388 0.1888 -0.3366 -0.7635 + 9659TIP3 H151536 0.910 4.678 7.389 0.1236 -0.2579 -1.2604 + 9659TIP3 H251537 0.962 4.812 7.341 -0.1347 0.7643 1.1308 + 9660TIP3 OH251538 5.141 7.484 8.405 0.0902 -0.6017 -0.6778 + 9660TIP3 H151539 5.222 7.513 8.447 -0.1838 -0.0715 -0.5100 + 9660TIP3 H251540 5.109 7.413 8.460 -0.0185 -0.2260 -0.2504 + 9661TIP3 OH251541 0.311 5.742 1.838 0.4027 -0.2981 -0.7710 + 9661TIP3 H151542 0.215 5.743 1.846 0.4306 -2.3622 0.8080 + 9661TIP3 H251543 0.334 5.649 1.843 2.3803 -0.0629 -3.4897 + 9662TIP3 OH251544 7.194 2.738 2.856 -0.2781 0.6941 0.6978 + 9662TIP3 H151545 7.142 2.709 2.931 -0.4784 0.1584 0.3550 + 9662TIP3 H251546 7.130 2.772 2.794 -0.2358 0.0081 0.2621 + 9663TIP3 OH251547 6.543 0.638 7.898 -0.4224 0.7806 0.0249 + 9663TIP3 H151548 6.607 0.636 7.827 1.2350 -0.3428 1.4877 + 9663TIP3 H251549 6.524 0.546 7.916 -1.1557 1.0641 0.7668 + 9664TIP3 OH251550 4.722 2.217 7.755 0.2339 0.8459 0.2531 + 9664TIP3 H151551 4.750 2.232 7.664 -2.2491 -1.6474 -1.0755 + 9664TIP3 H251552 4.633 2.254 7.759 -0.6998 -1.3140 0.8242 + 9665TIP3 OH251553 0.203 0.656 7.949 0.7327 -0.0187 -0.0214 + 9665TIP3 H151554 0.200 0.629 7.858 -0.5865 -0.9359 0.2595 + 9665TIP3 H251555 0.148 0.734 7.952 1.4005 0.4614 -0.1402 + 9666TIP3 OH251556 2.644 2.737 1.187 0.2249 -0.6193 -0.0540 + 9666TIP3 H151557 2.575 2.673 1.172 -0.5386 0.2933 -0.5417 + 9666TIP3 H251558 2.633 2.763 1.279 0.4858 -1.1109 0.1221 + 9667TIP3 OH251559 5.302 0.544 2.938 0.6555 0.2480 0.4173 + 9667TIP3 H151560 5.304 0.637 2.915 0.4748 0.3522 0.8181 + 9667TIP3 H251561 5.209 0.524 2.949 0.6118 -0.2396 -0.6975 + 9668TIP3 OH251562 4.913 5.676 1.552 0.1885 -0.0954 -0.5438 + 9668TIP3 H151563 4.899 5.631 1.635 -0.5628 2.1715 0.6310 + 9668TIP3 H251564 4.982 5.740 1.570 -0.9316 1.3738 -1.2448 + 9669TIP3 OH251565 3.376 3.133 1.342 0.3436 -0.3251 -0.6680 + 9669TIP3 H151566 3.432 3.139 1.419 2.3102 -0.3174 -2.0269 + 9669TIP3 H251567 3.382 3.041 1.316 0.5241 -0.1202 -1.3750 + 9670TIP3 OH251568 6.286 6.927 10.033 0.2360 -0.1065 0.0665 + 9670TIP3 H151569 6.283 6.992 10.103 -2.1765 1.9323 -1.7644 + 9670TIP3 H251570 6.353 6.960 9.973 -0.7412 0.5418 -0.6899 + 9671TIP3 OH251571 6.743 0.206 0.589 0.0144 1.0578 -0.1558 + 9671TIP3 H151572 6.813 0.184 0.527 0.9533 1.1861 0.8213 + 9671TIP3 H251573 6.707 0.289 0.557 0.0946 0.8286 -0.8471 + 9672TIP3 OH251574 0.524 1.379 8.055 0.0317 -0.1436 -0.0231 + 9672TIP3 H151575 0.562 1.294 8.077 2.4788 0.8251 -0.1821 + 9672TIP3 H251576 0.518 1.379 7.959 2.0948 0.5974 -0.2041 + 9673TIP3 OH251577 0.647 6.107 0.180 -0.5586 -0.6073 0.0962 + 9673TIP3 H151578 0.559 6.139 0.159 -0.3864 0.2858 0.6481 + 9673TIP3 H251579 0.705 6.175 0.147 -0.2176 0.1478 2.0858 + 9674TIP3 OH251580 1.892 6.561 0.867 -0.1194 -0.2548 0.2364 + 9674TIP3 H151581 1.875 6.495 0.800 -0.3896 -0.9857 1.0075 + 9674TIP3 H251582 1.844 6.639 0.837 1.5955 0.1805 -1.5672 + 9675TIP3 OH251583 1.997 0.408 1.772 0.5691 -0.1443 -0.0277 + 9675TIP3 H151584 1.910 0.383 1.803 0.8959 -0.5553 0.5800 + 9675TIP3 H251585 2.043 0.325 1.762 0.0881 -0.1759 -2.8851 + 9676TIP3 OH251586 6.979 1.321 2.133 0.5224 0.1970 0.5087 + 9676TIP3 H151587 7.018 1.407 2.116 2.6558 -0.4072 1.9388 + 9676TIP3 H251588 6.999 1.270 2.055 -1.6420 1.2111 -0.7935 + 9677TIP3 OH251589 2.991 4.234 3.099 -0.0615 -0.1401 -0.5454 + 9677TIP3 H151590 2.980 4.169 3.168 1.1211 -0.3644 -0.5338 + 9677TIP3 H251591 3.025 4.184 3.024 -0.1989 0.2897 -0.9014 + 9678TIP3 OH251592 1.064 5.069 7.555 0.4037 -0.1982 0.3221 + 9678TIP3 H151593 1.128 5.113 7.611 0.3565 -0.1902 0.3706 + 9678TIP3 H251594 0.983 5.118 7.568 -0.0854 -1.2929 1.6730 + 9679TIP3 OH251595 5.997 5.184 8.448 -0.0410 -0.2403 0.0592 + 9679TIP3 H151596 5.990 5.089 8.461 -0.2952 -0.7380 -2.8576 + 9679TIP3 H251597 5.907 5.212 8.428 0.3310 0.2093 -1.0713 + 9680TIP3 OH251598 0.204 7.378 9.470 0.6229 -0.7311 0.0094 + 9680TIP3 H151599 0.197 7.377 9.566 1.2377 1.8706 0.1661 + 9680TIP3 H251600 0.135 7.319 9.440 -0.1778 -0.9093 2.0369 + 9681TIP3 OH251601 6.856 6.472 3.101 0.0882 0.4968 -0.0624 + 9681TIP3 H151602 6.801 6.415 3.047 0.8239 -0.0278 -0.2680 + 9681TIP3 H251603 6.802 6.550 3.116 0.1846 1.0543 -2.3044 + 9682TIP3 OH251604 6.601 2.399 2.710 -0.1234 -0.3442 0.0701 + 9682TIP3 H151605 6.686 2.386 2.753 -0.4858 -0.1998 0.8533 + 9682TIP3 H251606 6.545 2.435 2.779 -0.8138 -0.4070 -0.4483 + 9683TIP3 OH251607 2.026 5.043 3.211 -0.1516 -0.1687 -0.1125 + 9683TIP3 H151608 2.115 5.012 3.194 0.0434 0.0805 0.4150 + 9683TIP3 H251609 2.018 5.122 3.157 0.1649 0.1487 0.2962 + 9684TIP3 OH251610 5.908 0.578 0.043 0.3998 -0.0389 -0.5086 + 9684TIP3 H151611 5.963 0.500 0.047 -0.6335 -0.7810 -0.5408 + 9684TIP3 H251612 5.944 0.635 0.111 0.8949 -0.7102 -0.1936 + 9685TIP3 OH251613 5.976 0.157 2.080 0.7119 0.2788 0.3920 + 9685TIP3 H151614 5.992 0.233 2.024 1.6062 -0.0878 0.1378 + 9685TIP3 H251615 5.957 0.086 2.019 -1.4214 0.5551 0.6605 + 9686TIP3 OH251616 3.652 1.192 0.096 -0.0544 0.2137 0.6076 + 9686TIP3 H151617 3.577 1.184 0.155 1.7327 0.5680 3.0952 + 9686TIP3 H251618 3.653 1.285 0.073 0.0638 0.3907 1.2776 + 9687TIP3 OH251619 3.703 4.370 2.793 -0.1711 0.7374 -0.4419 + 9687TIP3 H151620 3.765 4.440 2.775 -2.0181 2.4118 -0.6423 + 9687TIP3 H251621 3.651 4.402 2.867 0.0701 -1.2188 0.6380 + 9688TIP3 OH251622 6.717 0.461 1.568 0.0709 -0.9776 0.4041 + 9688TIP3 H151623 6.665 0.452 1.647 -0.3462 -0.4026 0.2058 + 9688TIP3 H251624 6.808 0.458 1.598 0.0345 -4.2221 0.5303 + 9689TIP3 OH251625 6.988 6.324 9.283 0.5189 -0.1133 0.4403 + 9689TIP3 H151626 6.913 6.312 9.225 0.1756 0.0079 0.8577 + 9689TIP3 H251627 6.955 6.378 9.354 0.7243 -0.9343 1.1707 + 9690TIP3 OH251628 5.137 3.632 1.119 -0.0909 -0.4421 -0.5874 + 9690TIP3 H151629 5.166 3.675 1.200 0.4062 -1.0443 -0.4359 + 9690TIP3 H251630 5.082 3.697 1.076 0.5042 0.2828 -0.2857 + 9691TIP3 OH251631 4.706 0.318 7.560 0.1120 0.7019 1.1405 + 9691TIP3 H151632 4.734 0.227 7.556 -0.2319 0.6351 0.0772 + 9691TIP3 H251633 4.642 0.320 7.631 1.5598 0.5359 2.5126 + 9692TIP3 OH251634 5.701 3.740 7.747 -0.4394 0.5189 0.1445 + 9692TIP3 H151635 5.674 3.670 7.688 -1.0176 0.9252 -0.0732 + 9692TIP3 H251636 5.752 3.696 7.815 -0.9301 -0.1316 0.0906 + 9693TIP3 OH251637 2.906 1.360 7.223 0.0647 -0.0686 -0.0602 + 9693TIP3 H151638 2.948 1.342 7.308 -0.5109 0.3800 0.3281 + 9693TIP3 H251639 2.918 1.279 7.173 1.9831 0.2545 -0.2250 + 9694TIP3 OH251640 2.209 5.030 8.432 0.3638 0.0135 -0.0777 + 9694TIP3 H151641 2.290 4.989 8.403 -0.1761 -1.1404 -0.0309 + 9694TIP3 H251642 2.182 5.085 8.359 1.2814 0.5661 -0.0138 + 9695TIP3 OH251643 2.241 2.818 1.902 -0.3571 0.2256 0.0821 + 9695TIP3 H151644 2.148 2.826 1.924 -1.0847 -0.7907 -2.3178 + 9695TIP3 H251645 2.257 2.724 1.897 1.2117 0.3467 1.8046 + 9696TIP3 OH251646 3.460 1.990 7.993 -0.4853 -0.4475 0.1350 + 9696TIP3 H151647 3.504 1.971 7.911 -2.0525 -0.2571 -0.7845 + 9696TIP3 H251648 3.430 2.081 7.985 -0.4931 -0.3613 0.9882 + 9697TIP3 OH251649 6.557 1.473 2.061 -0.8339 -0.0477 0.3712 + 9697TIP3 H151650 6.486 1.415 2.035 -2.6570 1.5863 1.4146 + 9697TIP3 H251651 6.633 1.440 2.014 -1.8459 -2.9685 0.5828 + 9698TIP3 OH251652 0.087 0.292 1.497 -0.1350 0.2122 -0.0261 + 9698TIP3 H151653 0.172 0.324 1.468 -1.3752 1.8022 -2.2283 + 9698TIP3 H251654 0.070 0.216 1.442 0.1895 -0.6385 1.0129 + 9699TIP3 OH251655 6.526 3.643 0.094 -0.0986 -0.7145 -0.1014 + 9699TIP3 H151656 6.565 3.591 0.164 -0.6605 0.6326 1.2856 + 9699TIP3 H251657 6.595 3.652 0.028 1.0169 -0.6554 1.0435 + 9700TIP3 OH251658 3.967 5.324 8.771 0.3907 0.6098 -0.1284 + 9700TIP3 H151659 3.887 5.347 8.819 0.8151 0.3960 0.6982 + 9700TIP3 H251660 3.975 5.230 8.782 2.3727 0.9570 2.4526 + 9701TIP3 OH251661 2.618 5.537 1.627 0.1451 0.0673 -0.5622 + 9701TIP3 H151662 2.712 5.550 1.611 0.2782 -1.2105 -0.8829 + 9701TIP3 H251663 2.589 5.482 1.555 -0.5436 -0.7555 0.3266 + 9702TIP3 OH251664 0.309 4.437 0.732 -0.3274 -0.1484 -0.1771 + 9702TIP3 H151665 0.302 4.343 0.713 -1.2972 -0.2432 0.6132 + 9702TIP3 H251666 0.404 4.452 0.738 -0.1716 -1.2622 0.5539 + 9703TIP3 OH251667 0.033 4.462 7.214 0.7767 0.0689 -0.2656 + 9703TIP3 H151668 0.068 4.434 7.130 -2.1471 0.7527 -1.8468 + 9703TIP3 H251669 0.010 4.554 7.201 -1.8279 -0.4013 0.4769 + 9704TIP3 OH251670 6.017 5.205 9.907 0.3312 0.5009 -0.1358 + 9704TIP3 H151671 5.923 5.186 9.901 0.1515 0.5953 1.8741 + 9704TIP3 H251672 6.042 5.230 9.818 -1.6028 0.7170 -0.6534 + 9705TIP3 OH251673 3.192 7.074 2.785 0.6019 0.1009 -0.4379 + 9705TIP3 H151674 3.277 7.114 2.767 1.2056 -0.5174 0.9236 + 9705TIP3 H251675 3.130 7.123 2.731 1.6772 1.2237 -0.6820 + 9706TIP3 OH251676 4.605 1.254 8.496 -0.2731 -0.3738 0.1881 + 9706TIP3 H151677 4.639 1.264 8.585 1.5883 1.1606 -0.6043 + 9706TIP3 H251678 4.642 1.171 8.465 1.0842 0.2344 0.0860 + 9707TIP3 OH251679 6.180 5.810 8.388 -0.4763 -0.1415 0.5701 + 9707TIP3 H151680 6.128 5.749 8.337 1.3429 -1.0754 -0.2450 + 9707TIP3 H251681 6.141 5.896 8.370 -0.2010 -0.5030 -1.9875 + 9708TIP3 OH251682 0.891 4.859 0.037 -0.1470 -0.5603 0.0867 + 9708TIP3 H151683 0.916 4.767 0.036 -1.3245 -0.9067 0.6540 + 9708TIP3 H251684 0.973 4.907 0.028 0.4287 -1.6659 -0.7115 + 9709TIP3 OH251685 1.086 4.398 9.564 0.1924 0.7594 0.1712 + 9709TIP3 H151686 1.181 4.405 9.553 -0.0617 2.6388 -1.2859 + 9709TIP3 H251687 1.049 4.439 9.486 -1.8431 0.1560 0.7488 + 9710TIP3 OH251688 0.891 2.305 8.731 0.2845 0.5977 -0.5097 + 9710TIP3 H151689 0.961 2.277 8.789 -1.3302 -0.3784 1.0681 + 9710TIP3 H251690 0.886 2.400 8.744 -0.1408 0.3909 1.1380 + 9711TIP3 OH251691 3.838 3.725 2.131 0.1615 -0.3786 0.0749 + 9711TIP3 H151692 3.761 3.781 2.141 0.4485 -0.0613 0.5529 + 9711TIP3 H251693 3.853 3.690 2.219 1.6801 1.0558 0.4431 + 9712TIP3 OH251694 5.375 2.150 8.652 -0.0965 0.3612 0.2667 + 9712TIP3 H151695 5.380 2.055 8.661 -2.1865 0.2987 1.4718 + 9712TIP3 H251696 5.457 2.175 8.609 0.6425 -1.9308 0.2295 + 9713TIP3 OH251697 2.592 3.821 8.928 0.3174 0.3300 -0.4358 + 9713TIP3 H151698 2.671 3.830 8.981 0.9848 -1.9839 -0.9416 + 9713TIP3 H251699 2.619 3.843 8.839 -0.3081 2.1887 -0.2064 + 9714TIP3 OH251700 4.511 0.328 0.376 -0.1757 -0.1890 0.6146 + 9714TIP3 H151701 4.516 0.270 0.300 -1.6351 -0.4321 0.6597 + 9714TIP3 H251702 4.426 0.372 0.367 0.5058 1.2953 1.0535 + 9715TIP3 OH251703 7.501 2.100 7.670 0.2189 -0.2021 -0.3377 + 9715TIP3 H151704 7.566 2.041 7.709 0.4042 -0.3809 -0.8947 + 9715TIP3 H251705 7.552 2.175 7.639 0.2812 -0.6634 -1.4157 + 9716TIP3 OH251706 0.091 7.164 9.111 -0.0422 -0.0116 -0.0866 + 9716TIP3 H151707 0.120 7.088 9.063 -1.0750 0.2532 -1.1846 + 9716TIP3 H251708 0.015 7.196 9.062 0.6110 1.9678 0.0929 + 9717TIP3 OH251709 5.754 5.520 7.719 0.5093 0.3967 -0.0568 + 9717TIP3 H151710 5.767 5.447 7.659 0.1841 -0.7414 1.2163 + 9717TIP3 H251711 5.822 5.508 7.786 -0.8345 0.0164 1.3087 + 9718TIP3 OH251712 6.425 3.713 7.943 0.1585 0.4275 -0.1429 + 9718TIP3 H151713 6.401 3.801 7.975 -0.0398 0.4211 -0.2745 + 9718TIP3 H251714 6.348 3.659 7.962 0.1633 0.3514 -0.3426 + 9719TIP3 OH251715 5.790 0.060 2.601 -0.0607 -0.4977 0.8114 + 9719TIP3 H151716 5.719 0.124 2.598 -0.8317 -1.3426 -0.2102 + 9719TIP3 H251717 5.830 0.065 2.514 0.8784 -0.3002 1.2547 + 9720TIP3 OH251718 0.304 5.522 3.029 -0.5394 0.6195 0.7907 + 9720TIP3 H151719 0.356 5.471 3.092 1.7888 -1.0160 -2.1827 + 9720TIP3 H251720 0.365 5.590 2.998 -1.6603 1.4543 0.3766 + 9721TIP3 OH251721 1.735 5.990 0.467 0.5257 -0.0100 0.2022 + 9721TIP3 H151722 1.793 6.067 0.469 2.8829 -1.6442 -0.9359 + 9721TIP3 H251723 1.710 5.981 0.375 -0.1517 -0.3270 0.4119 + 9722TIP3 OH251724 6.566 2.191 7.720 0.5402 0.4757 -0.2898 + 9722TIP3 H151725 6.528 2.220 7.803 1.5182 0.1733 0.2794 + 9722TIP3 H251726 6.574 2.270 7.668 1.1182 0.8881 0.4029 + 9723TIP3 OH251727 0.180 6.836 2.613 0.6603 -0.5819 0.0017 + 9723TIP3 H151728 0.223 6.799 2.690 1.0301 1.5329 0.8758 + 9723TIP3 H251729 0.249 6.847 2.549 1.0087 0.6439 0.5630 + 9724TIP3 OH251730 7.495 3.099 8.143 0.8315 -0.0398 0.5013 + 9724TIP3 H151731 7.412 3.053 8.138 1.0789 -1.0020 3.6524 + 9724TIP3 H251732 7.477 3.185 8.103 -1.3702 -0.5814 0.2059 + 9725TIP3 OH251733 3.156 7.015 2.063 0.2552 0.0282 0.2278 + 9725TIP3 H151734 3.206 7.052 2.136 0.5565 0.6939 -0.3086 + 9725TIP3 H251735 3.096 7.085 2.038 0.6802 0.0806 -0.6566 + 9726TIP3 OH251736 6.728 5.670 0.902 -0.3509 0.1116 0.0267 + 9726TIP3 H151737 6.787 5.659 0.828 -2.3944 3.2462 -2.3412 + 9726TIP3 H251738 6.785 5.686 0.977 1.8207 1.5589 -1.8226 + 9727TIP3 OH251739 1.751 4.705 0.342 0.2042 -0.2060 0.0365 + 9727TIP3 H151740 1.759 4.722 0.436 -1.4553 -0.3011 0.2168 + 9727TIP3 H251741 1.840 4.719 0.308 0.8267 -0.1307 1.5966 + 9728TIP3 OH251742 1.687 1.251 8.261 -0.0810 0.2079 -0.3433 + 9728TIP3 H151743 1.659 1.325 8.207 2.5476 0.6188 -1.3005 + 9728TIP3 H251744 1.778 1.270 8.283 0.8381 -2.8894 -0.9613 + 9729TIP3 OH251745 6.334 2.242 1.060 -0.1537 0.1364 -0.2690 + 9729TIP3 H151746 6.368 2.331 1.055 1.3284 -0.2948 1.1826 + 9729TIP3 H251747 6.384 2.201 1.131 -1.7683 -1.4360 0.0359 + 9730TIP3 OH251748 0.949 6.904 0.482 -0.1396 -0.3489 0.1281 + 9730TIP3 H151749 0.985 6.979 0.435 0.0258 -0.4553 0.0873 + 9730TIP3 H251750 1.022 6.842 0.489 0.1634 0.1176 1.4784 + 9731TIP3 OH251751 3.526 5.896 7.663 -0.1789 0.4244 0.5454 + 9731TIP3 H151752 3.515 5.804 7.686 -1.1786 0.7695 1.5470 + 9731TIP3 H251753 3.511 5.899 7.568 -0.7411 -0.3679 0.6020 + 9732TIP3 OH251754 6.216 1.225 8.486 0.2325 0.0841 -0.6163 + 9732TIP3 H151755 6.282 1.278 8.441 0.0939 2.5559 1.8367 + 9732TIP3 H251756 6.133 1.257 8.451 0.1963 -0.2200 -0.8166 + 9733TIP3 OH251757 5.469 6.686 8.257 -0.0755 -0.3298 0.0581 + 9733TIP3 H151758 5.424 6.770 8.271 0.5248 -0.1085 0.7329 + 9733TIP3 H251759 5.442 6.632 8.330 0.0290 -0.5145 -0.0400 + 9734TIP3 OH251760 2.750 7.121 8.906 0.1764 -0.0571 0.6578 + 9734TIP3 H151761 2.711 7.041 8.872 0.7831 0.3179 -1.0014 + 9734TIP3 H251762 2.839 7.096 8.931 -0.3303 -0.3793 2.2581 + 9735TIP3 OH251763 2.850 0.240 9.301 -0.1578 -0.3023 -0.2273 + 9735TIP3 H151764 2.795 0.253 9.224 -0.6532 0.9582 0.3106 + 9735TIP3 H251765 2.808 0.169 9.349 -0.5543 -0.2534 -0.4974 + 9736TIP3 OH251766 6.048 6.743 2.394 0.0745 -0.5866 0.5890 + 9736TIP3 H151767 6.027 6.749 2.488 -0.1083 0.8728 0.4736 + 9736TIP3 H251768 6.045 6.833 2.363 -0.8566 -1.1552 -1.0539 + 9737TIP3 OH251769 4.720 6.966 1.995 0.3319 0.0581 -0.4128 + 9737TIP3 H151770 4.626 6.985 2.004 0.2976 -0.1254 -0.3763 + 9737TIP3 H251771 4.754 6.973 2.084 0.0667 -1.3566 -0.1763 + 9738TIP3 OH251772 0.338 2.135 1.400 0.4586 -0.1163 0.0157 + 9738TIP3 H151773 0.296 2.105 1.320 -1.8024 1.4654 0.5121 + 9738TIP3 H251774 0.390 2.211 1.373 -0.2695 0.3905 0.0139 + 9739TIP3 OH251775 5.238 7.373 0.025 -0.1305 -0.1872 -0.0975 + 9739TIP3 H151776 5.199 7.459 0.041 -1.1446 -0.7015 0.2741 + 9739TIP3 H251777 5.315 7.370 0.081 -0.9577 -0.1007 1.0803 + 9740TIP3 OH251778 3.507 5.701 8.596 -0.4380 0.0397 -0.4834 + 9740TIP3 H151779 3.537 5.761 8.528 1.1270 0.5106 0.5694 + 9740TIP3 H251780 3.433 5.655 8.556 0.1381 0.6146 -2.3408 + 9741TIP3 OH251781 2.872 1.171 1.262 -0.1515 -0.5816 0.2656 + 9741TIP3 H151782 2.912 1.258 1.262 1.6676 -1.3616 1.4709 + 9741TIP3 H251783 2.833 1.162 1.175 3.3175 -0.1402 -1.4681 + 9742TIP3 OH251784 7.070 4.875 7.792 -0.4370 0.8799 0.0779 + 9742TIP3 H151785 7.040 4.859 7.882 0.5893 0.6334 0.3935 + 9742TIP3 H251786 7.087 4.970 7.789 -0.0298 0.8179 0.2962 + 9743TIP3 OH251787 3.064 2.428 7.098 -0.5077 -0.1515 -0.2669 + 9743TIP3 H151788 3.109 2.488 7.038 -1.1566 0.7278 0.1111 + 9743TIP3 H251789 3.135 2.375 7.135 -0.0800 -0.5677 -1.6461 + 9744TIP3 OH251790 5.477 0.157 2.713 -0.2152 0.3333 0.3606 + 9744TIP3 H151791 5.400 0.211 2.726 -0.3398 0.9365 -2.3531 + 9744TIP3 H251792 5.443 0.068 2.704 -0.6329 0.5896 -0.7693 + 9745TIP3 OH251793 3.677 0.525 2.304 0.4910 -0.5307 0.6388 + 9745TIP3 H151794 3.596 0.539 2.354 -0.0244 -1.1234 -0.0255 + 9745TIP3 H251795 3.741 0.583 2.347 -0.2088 -0.2498 1.3325 + 9746TIP3 OH251796 2.092 2.130 8.461 -0.1065 -0.5351 0.9075 + 9746TIP3 H151797 2.074 2.178 8.542 -0.6964 -1.9830 1.6694 + 9746TIP3 H251798 2.179 2.158 8.435 -0.1843 0.4562 1.6726 + 9747TIP3 OH251799 1.459 4.415 7.801 0.4005 0.0530 0.1638 + 9747TIP3 H151800 1.433 4.507 7.810 -0.7088 -0.3064 0.8648 + 9747TIP3 H251801 1.460 4.400 7.706 -0.0121 0.6306 0.0621 + 9748TIP3 OH251802 5.563 4.871 0.342 -0.3217 0.1717 -0.3805 + 9748TIP3 H151803 5.630 4.902 0.403 0.8950 0.4777 -1.8165 + 9748TIP3 H251804 5.513 4.950 0.319 0.0189 0.2936 -0.7189 + 9749TIP3 OH251805 3.867 1.713 0.320 -0.0565 0.2746 -0.5242 + 9749TIP3 H151806 3.895 1.657 0.392 -0.1568 -0.7429 -1.2619 + 9749TIP3 H251807 3.937 1.705 0.255 0.6371 2.1244 -0.0953 + 9750TIP3 OH251808 5.867 0.640 7.863 -0.4489 -0.9748 -0.5448 + 9750TIP3 H151809 5.793 0.590 7.829 -0.6825 -1.4218 0.5568 + 9750TIP3 H251810 5.942 0.581 7.853 -0.5434 -1.1638 -0.1736 + 9751TIP3 OH251811 0.827 5.050 3.295 0.2758 0.5162 0.3098 + 9751TIP3 H151812 0.891 4.988 3.260 0.9388 1.0421 0.5704 + 9751TIP3 H251813 0.758 4.995 3.331 0.7129 -0.0688 0.2751 + 9752TIP3 OH251814 5.274 5.482 6.596 0.0168 -0.0498 -0.6614 + 9752TIP3 H151815 5.217 5.462 6.522 -1.3930 -0.8685 0.5920 + 9752TIP3 H251816 5.327 5.403 6.608 0.4151 0.1732 -0.9384 + 9753TIP3 OH251817 5.054 4.201 2.592 -0.0977 -0.4533 1.2193 + 9753TIP3 H151818 5.026 4.220 2.682 -0.5934 1.3209 0.7302 + 9753TIP3 H251819 5.074 4.108 2.592 -1.2289 -0.7314 2.8783 + 9754TIP3 OH251820 5.661 3.330 2.256 -0.1392 0.1613 -0.5754 + 9754TIP3 H151821 5.667 3.412 2.306 -2.0066 -0.5789 0.9720 + 9754TIP3 H251822 5.747 3.321 2.214 1.0341 1.5400 1.3725 + 9755TIP3 OH251823 4.777 4.315 7.930 0.0521 0.1767 -0.0660 + 9755TIP3 H151824 4.844 4.256 7.897 -1.4061 -1.8334 0.3975 + 9755TIP3 H251825 4.723 4.336 7.854 0.2412 0.4854 -0.1184 + 9756TIP3 OH251826 3.783 6.191 8.755 0.2013 -0.0219 0.5599 + 9756TIP3 H151827 3.861 6.245 8.737 0.6878 -0.3725 1.5661 + 9756TIP3 H251828 3.723 6.251 8.800 -1.8851 1.4920 -3.6569 + 9757TIP3 OH251829 0.028 1.115 2.342 -0.0852 0.1358 0.3920 + 9757TIP3 H151830 0.112 1.086 2.378 0.7940 -0.4657 -1.9632 + 9757TIP3 H251831 0.044 1.123 2.248 -2.4021 1.0318 0.0166 + 9758TIP3 OH251832 4.908 1.575 9.709 -0.2729 -0.0548 -0.5851 + 9758TIP3 H151833 4.944 1.617 9.787 -0.9159 -1.1533 0.3365 + 9758TIP3 H251834 4.813 1.583 9.719 -0.3621 0.4270 -1.6357 + 9759TIP3 OH251835 5.342 1.339 8.863 -0.1408 -0.4406 0.1694 + 9759TIP3 H151836 5.305 1.287 8.791 0.4447 -0.2576 -0.2715 + 9759TIP3 H251837 5.302 1.426 8.853 0.0930 -0.3586 -0.0572 + 9760TIP3 OH251838 0.811 2.156 2.574 -0.2046 -0.2146 0.2458 + 9760TIP3 H151839 0.733 2.167 2.629 -1.5724 -1.4692 -1.3474 + 9760TIP3 H251840 0.851 2.076 2.607 -0.9945 -0.9381 -0.5089 + 9761TIP3 OH251841 7.099 4.108 8.074 -0.2810 -0.9534 -0.5498 + 9761TIP3 H151842 7.133 4.189 8.112 -3.7859 0.2661 0.3915 + 9761TIP3 H251843 7.098 4.125 7.980 -1.7319 0.5258 -0.3196 + 9762TIP3 OH251844 1.425 4.933 6.600 0.3871 -0.1510 -0.4021 + 9762TIP3 H151845 1.395 5.024 6.610 0.3517 0.0825 -2.2453 + 9762TIP3 H251846 1.520 4.940 6.589 0.2940 -0.2391 -1.3551 + 9763TIP3 OH251847 4.851 2.930 9.331 0.1443 0.2240 0.5494 + 9763TIP3 H151848 4.820 2.985 9.403 -0.0801 1.5501 -0.5112 + 9763TIP3 H251849 4.841 2.985 9.253 -2.7326 -2.1970 -1.0361 + 9764TIP3 OH251850 4.889 1.674 6.987 -0.0847 -0.4887 -0.2215 + 9764TIP3 H151851 4.888 1.722 7.069 1.8731 0.6361 -0.7909 + 9764TIP3 H251852 4.948 1.600 7.003 0.3125 -0.2596 -0.6008 + 9765TIP3 OH251853 7.263 0.064 3.462 -0.1672 -0.5370 -0.2382 + 9765TIP3 H151854 7.332 0.031 3.520 -0.0668 -1.2570 -0.7516 + 9765TIP3 H251855 7.302 0.141 3.420 -0.2294 -0.0367 0.6149 + 9766TIP3 OH251856 2.654 5.440 7.080 -0.1893 -0.3220 0.7291 + 9766TIP3 H151857 2.667 5.489 7.161 -0.3688 -0.0889 0.6196 + 9766TIP3 H251858 2.741 5.431 7.042 -0.1423 -0.1854 0.8066 + 9767TIP3 OH251859 3.815 6.769 1.266 0.1977 -0.1122 -0.0135 + 9767TIP3 H151860 3.885 6.770 1.332 -0.5543 -0.6590 0.8167 + 9767TIP3 H251861 3.859 6.748 1.184 1.1282 0.3871 0.3522 + 9768TIP3 OH251862 3.009 3.593 0.665 0.1790 -0.2679 -0.0680 + 9768TIP3 H151863 2.930 3.553 0.631 0.8808 -1.3020 -0.5252 + 9768TIP3 H251864 2.987 3.686 0.673 -0.5613 -0.2698 -1.7153 + 9769TIP3 OH251865 2.046 2.995 9.020 -0.1861 0.4173 -0.3265 + 9769TIP3 H151866 1.996 3.052 8.961 -0.3101 0.5551 -0.0899 + 9769TIP3 H251867 1.979 2.945 9.067 -0.1736 1.7709 1.1753 + 9770TIP3 OH251868 4.231 6.782 0.835 -0.0932 0.1277 -0.1296 + 9770TIP3 H151869 4.287 6.704 0.842 -0.2653 -0.2372 -2.1617 + 9770TIP3 H251870 4.144 6.751 0.859 0.3316 0.4529 2.0243 + 9771TIP3 OH251871 0.448 3.354 2.267 0.4590 -0.2581 -0.3644 + 9771TIP3 H151872 0.394 3.286 2.308 0.8310 -0.5382 -0.3340 + 9771TIP3 H251873 0.386 3.408 2.219 0.1491 -0.5770 -0.3257 + 9772TIP3 OH251874 0.706 2.190 8.931 -0.3212 -0.6446 0.0294 + 9772TIP3 H151875 0.735 2.262 8.874 2.0165 -1.0233 0.6505 + 9772TIP3 H251876 0.749 2.207 9.015 -0.4999 -2.2605 0.4787 + 9773TIP3 OH251877 2.867 4.338 9.538 -0.1813 0.3744 0.2881 + 9773TIP3 H151878 2.788 4.378 9.575 0.3011 2.2143 -0.5263 + 9773TIP3 H251879 2.902 4.284 9.608 -1.0938 1.1110 1.3393 + 9774TIP3 OH251880 6.597 2.860 1.225 0.4545 -0.2617 0.0380 + 9774TIP3 H151881 6.671 2.836 1.281 -0.1862 -2.5860 -0.0124 + 9774TIP3 H251882 6.637 2.897 1.146 1.5339 -0.8668 0.2923 + 9775TIP3 OH251883 7.076 4.118 2.325 -0.6842 -0.0623 -0.2714 + 9775TIP3 H151884 7.036 4.204 2.334 0.0303 0.2353 0.1919 + 9775TIP3 H251885 7.020 4.059 2.375 -1.1058 0.1595 -0.4828 + 9776TIP3 OH251886 7.500 2.662 8.542 -0.1007 0.1624 -0.3898 + 9776TIP3 H151887 7.420 2.609 8.542 0.1265 -0.1887 -0.3324 + 9776TIP3 H251888 7.498 2.709 8.459 0.2798 -0.8441 -0.9895 + 9777TIP3 OH251889 1.094 4.625 7.110 -0.1668 -0.2394 -0.9980 + 9777TIP3 H151890 1.157 4.665 7.050 -1.3148 -0.1711 -2.2096 + 9777TIP3 H251891 1.008 4.654 7.078 -0.8591 -0.8953 0.1752 + 9778TIP3 OH251892 4.143 5.216 9.170 -0.2482 -0.1615 1.0656 + 9778TIP3 H151893 4.119 5.164 9.246 0.9377 -1.3816 0.6334 + 9778TIP3 H251894 4.228 5.254 9.193 -0.3818 0.3457 0.7552 + 9779TIP3 OH251895 0.242 2.325 9.104 0.0313 0.4675 0.4451 + 9779TIP3 H151896 0.284 2.250 9.063 -0.1550 0.2311 0.6832 + 9779TIP3 H251897 0.273 2.325 9.195 -1.3178 -0.3658 0.9352 + 9780TIP3 OH251898 6.680 6.444 8.650 -0.3311 0.1586 -0.0286 + 9780TIP3 H151899 6.682 6.462 8.744 0.9655 -1.5748 0.3339 + 9780TIP3 H251900 6.737 6.367 8.640 -2.9922 -1.7287 -1.7976 + 9781TIP3 OH251901 4.386 7.098 9.214 0.0647 -0.6799 -0.1457 + 9781TIP3 H151902 4.387 7.155 9.138 -0.9233 0.4544 0.6578 + 9781TIP3 H251903 4.293 7.085 9.233 0.2831 -1.9929 0.1155 + 9782TIP3 OH251904 4.330 2.657 9.652 0.4061 -0.2751 0.4629 + 9782TIP3 H151905 4.316 2.752 9.644 2.0944 0.2483 2.7472 + 9782TIP3 H251906 4.376 2.633 9.572 2.3223 1.4272 0.9532 + 9783TIP3 OH251907 4.753 2.631 9.028 -0.2824 0.7817 -0.1666 + 9783TIP3 H151908 4.804 2.704 8.995 0.7864 -1.0415 -2.9360 + 9783TIP3 H251909 4.811 2.587 9.090 -0.1505 1.1481 -0.0312 + 9784TIP3 OH251910 5.625 0.376 0.023 -0.4027 0.6909 0.0756 + 9784TIP3 H151911 5.549 0.327 0.056 0.6571 -0.5994 0.7522 + 9784TIP3 H251912 5.670 0.405 0.103 0.5080 0.2667 -0.2668 + 9785TIP3 OH251913 3.200 6.276 8.847 0.2057 0.7012 -0.2645 + 9785TIP3 H151914 3.143 6.211 8.807 1.6305 -0.3586 -0.6490 + 9785TIP3 H251915 3.186 6.266 8.941 0.1470 0.1069 -0.3381 + 9786TIP3 OH251916 1.105 4.929 8.993 -0.3689 0.0360 -0.5120 + 9786TIP3 H151917 1.156 4.861 8.949 1.3952 0.4908 0.7402 + 9786TIP3 H251918 1.109 4.907 9.086 -1.4198 0.7920 -0.2662 + 9787TIP3 OH251919 6.166 0.972 8.067 -0.0338 -0.2772 0.0744 + 9787TIP3 H151920 6.186 1.046 8.010 -3.2303 0.8049 0.1554 + 9787TIP3 H251921 6.114 0.913 8.012 1.7320 -2.1455 0.2663 + 9788TIP3 OH251922 6.168 0.038 2.734 0.3428 -0.2385 0.1454 + 9788TIP3 H151923 6.238 0.018 2.671 0.6153 -1.5873 0.8413 + 9788TIP3 H251924 6.208 0.096 2.798 0.6689 -0.5507 0.2251 + 9789TIP3 OH251925 2.074 0.233 7.556 0.2625 -0.5053 -0.0540 + 9789TIP3 H151926 2.030 0.152 7.530 -0.2277 -0.1763 -0.2702 + 9789TIP3 H251927 2.003 0.296 7.569 0.4967 -0.5864 1.8764 + 9790TIP3 OH251928 0.754 3.002 10.052 0.2386 0.1593 0.5317 + 9790TIP3 H151929 0.757 2.926 10.109 -2.4359 -0.3521 0.1153 + 9790TIP3 H251930 0.666 3.038 10.064 0.9961 2.4644 -0.2298 + 9791TIP3 OH251931 4.111 7.313 8.432 -0.5303 0.3091 0.2333 + 9791TIP3 H151932 4.158 7.256 8.493 -1.0297 0.2064 0.5202 + 9791TIP3 H251933 4.061 7.253 8.377 -0.2074 0.4110 -0.1791 + 9792TIP3 OH251934 5.555 4.889 8.427 0.1285 -0.0229 -0.4210 + 9792TIP3 H151935 5.465 4.919 8.426 -0.0755 -0.6119 -0.1774 + 9792TIP3 H251936 5.590 4.917 8.511 -0.3593 -1.2953 0.2322 + 9793TIP3 OH251937 7.337 2.812 2.551 0.6019 -0.3651 -0.7552 + 9793TIP3 H151938 7.377 2.818 2.637 -0.1627 -0.8366 -0.3565 + 9793TIP3 H251939 7.287 2.893 2.542 0.1317 -0.6123 -0.4567 + 9794TIP3 OH251940 7.009 7.495 8.995 -0.1073 0.2400 -0.0023 + 9794TIP3 H151941 6.975 7.435 8.929 0.0913 0.4710 -0.3165 + 9794TIP3 H251942 7.085 7.535 8.954 -0.7767 1.4073 -0.1655 + 9795TIP3 OH251943 1.236 2.155 1.839 0.3091 0.0404 0.4123 + 9795TIP3 H151944 1.311 2.205 1.806 -0.9166 -0.2111 -3.1463 + 9795TIP3 H251945 1.160 2.211 1.821 -0.5753 -0.4925 2.2493 + 9796TIP3 OH251946 1.128 0.903 1.061 -0.1225 -0.2728 -0.2541 + 9796TIP3 H151947 1.140 0.941 0.973 1.0423 1.1590 0.4792 + 9796TIP3 H251948 1.035 0.879 1.064 -0.0785 -0.8533 -2.0492 + 9797TIP3 OH251949 4.858 2.520 2.536 -0.3429 0.1657 -0.6724 + 9797TIP3 H151950 4.797 2.548 2.604 -1.9867 0.3654 -2.1867 + 9797TIP3 H251951 4.803 2.486 2.465 1.3657 -1.3607 -1.3653 + 9798TIP3 OH251952 3.136 2.415 9.957 -0.5572 0.2551 0.3985 + 9798TIP3 H151953 3.153 2.460 10.039 1.7848 0.1577 0.0328 + 9798TIP3 H251954 3.215 2.429 9.905 0.4686 -4.2741 0.3138 + 9799TIP3 OH251955 5.037 3.717 7.664 -0.6281 -0.0459 0.4668 + 9799TIP3 H151956 5.036 3.760 7.749 3.0769 0.4494 0.4455 + 9799TIP3 H251957 5.110 3.654 7.670 1.9938 2.2387 -3.1739 + 9800TIP3 OH251958 4.652 0.102 1.711 0.3830 0.2919 0.0533 + 9800TIP3 H151959 4.719 0.037 1.690 0.0703 -0.5425 1.4520 + 9800TIP3 H251960 4.572 0.050 1.725 -0.0102 1.0282 0.6196 + 9801TIP3 OH251961 4.469 5.751 8.597 -0.5836 0.0938 -0.3763 + 9801TIP3 H151962 4.390 5.698 8.584 -0.4784 0.1589 -1.3642 + 9801TIP3 H251963 4.479 5.757 8.692 -1.3879 -0.4793 -0.2486 + 9802TIP3 OH251964 1.964 1.841 1.264 -0.7045 -0.1650 -0.3679 + 9802TIP3 H151965 2.007 1.873 1.344 -3.0774 0.2014 0.8497 + 9802TIP3 H251966 1.990 1.749 1.258 -0.1832 -0.0985 0.6172 + 9803TIP3 OH251967 6.359 0.228 8.500 -0.1860 -0.3191 -0.6129 + 9803TIP3 H151968 6.430 0.290 8.481 1.7488 -1.3404 2.3999 + 9803TIP3 H251969 6.327 0.255 8.586 -0.2283 -2.6013 0.1524 + 9804TIP3 OH251970 6.507 4.626 2.494 0.0796 -0.7079 0.2718 + 9804TIP3 H151971 6.458 4.681 2.433 1.8128 2.4015 1.4201 + 9804TIP3 H251972 6.559 4.568 2.438 1.6850 2.0881 -1.3782 + 9805TIP3 OH251973 2.092 4.280 2.056 0.0120 0.6488 -0.2458 + 9805TIP3 H151974 2.039 4.354 2.027 0.9586 0.6038 -2.2990 + 9805TIP3 H251975 2.183 4.312 2.051 0.3782 -0.3611 -0.3039 + 9806TIP3 OH251976 0.549 7.149 7.815 -0.0292 -0.0098 0.4244 + 9806TIP3 H151977 0.538 7.231 7.767 -1.1139 -0.7417 -0.6376 + 9806TIP3 H251978 0.631 7.160 7.863 0.9112 0.9231 -1.2924 + 9807TIP3 OH251979 3.690 1.476 0.014 0.5424 -0.5005 -0.5564 + 9807TIP3 H151980 3.782 1.465 0.039 1.0779 0.9991 -1.7687 + 9807TIP3 H251981 3.692 1.485 -0.081 -0.7890 0.2239 -0.5292 + 9808TIP3 OH251982 4.009 2.518 7.119 0.5594 -0.2072 -0.3915 + 9808TIP3 H151983 4.098 2.510 7.155 0.8837 0.7515 -0.9607 + 9808TIP3 H251984 4.018 2.488 7.028 0.6555 1.4270 -0.9384 + 9809TIP3 OH251985 2.018 0.288 9.310 -0.0799 0.0957 0.1775 + 9809TIP3 H151986 1.977 0.238 9.240 0.8821 -1.5800 0.7405 + 9809TIP3 H251987 2.081 0.344 9.266 -0.7321 0.3552 -0.4306 + 9810TIP3 OH251988 4.780 1.676 0.037 -0.2953 0.2967 0.0658 + 9810TIP3 H151989 4.865 1.676 0.082 -0.6122 -0.6033 0.6835 + 9810TIP3 H251990 4.716 1.673 0.108 -0.7960 -3.1074 -0.3944 + 9811TIP3 OH251991 1.631 4.043 6.984 -0.3409 -0.3572 0.0271 + 9811TIP3 H151992 1.609 4.127 6.943 -2.6411 -1.2081 -0.5901 + 9811TIP3 H251993 1.569 4.035 7.056 1.4251 -0.4865 1.6267 + 9812TIP3 OH251994 1.758 3.304 0.788 0.0923 -0.4278 0.5682 + 9812TIP3 H151995 1.674 3.322 0.744 0.1302 -0.7509 0.3572 + 9812TIP3 H251996 1.733 3.275 0.876 -0.2156 -3.5123 -0.4134 + 9813TIP3 OH251997 7.461 2.852 0.954 -0.0357 0.0838 -0.4778 + 9813TIP3 H151998 7.463 2.867 1.049 0.1480 1.2586 -0.6522 + 9813TIP3 H251999 7.430 2.762 0.945 -3.7601 1.1016 0.6043 + 9814TIP3 OH252000 6.647 2.057 7.985 -0.1371 0.1170 0.4808 + 9814TIP3 H152001 6.691 1.992 8.040 0.5489 -0.4496 -0.6745 + 9814TIP3 H252002 6.573 2.010 7.948 0.4212 -0.0805 -0.4437 + 9815TIP3 OH252003 4.783 2.585 8.729 0.0864 -0.6624 -0.1477 + 9815TIP3 H152004 4.752 2.533 8.803 -1.1839 -0.5594 -0.5747 + 9815TIP3 H252005 4.833 2.656 8.769 -0.3654 -0.7527 0.6044 + 9816TIP3 OH252006 5.841 4.269 8.911 0.1142 -0.1632 0.7520 + 9816TIP3 H152007 5.856 4.296 9.001 2.4219 -0.8227 0.6357 + 9816TIP3 H252008 5.926 4.278 8.868 -0.9542 0.2988 -1.4306 + 9817TIP3 OH252009 6.480 2.574 8.931 0.3601 0.1496 0.4005 + 9817TIP3 H152010 6.517 2.487 8.947 0.0312 0.2017 1.5612 + 9817TIP3 H252011 6.444 2.600 9.016 -1.1655 0.6558 -0.3728 + 9818TIP3 OH252012 5.420 5.358 3.194 0.1937 -0.2622 -0.2705 + 9818TIP3 H152013 5.362 5.425 3.232 -1.2507 -0.7237 -1.5613 + 9818TIP3 H252014 5.415 5.285 3.255 -0.2505 -0.1382 -0.1549 + 9819TIP3 OH252015 4.205 7.382 2.838 0.3508 0.3216 -0.2936 + 9819TIP3 H152016 4.158 7.464 2.825 -1.6114 -0.8073 -0.7359 + 9819TIP3 H252017 4.156 7.337 2.907 -0.7846 -1.9406 -2.4420 + 9820TIP3 OH252018 5.710 3.426 9.078 0.2537 1.0686 -0.1009 + 9820TIP3 H152019 5.736 3.397 9.166 1.4089 1.0753 -0.4272 + 9820TIP3 H252020 5.689 3.345 9.032 0.9531 0.9523 -0.2215 + 9821TIP3 OH252021 5.668 6.256 0.742 0.3201 0.1305 -0.0764 + 9821TIP3 H152022 5.583 6.234 0.780 0.2431 -0.3418 -0.5016 + 9821TIP3 H252023 5.682 6.348 0.765 -0.5122 0.3438 -0.3753 + 9822TIP3 OH252024 2.740 1.955 9.123 0.1688 -0.1888 -0.3271 + 9822TIP3 H152025 2.805 1.900 9.080 1.4278 -0.6649 2.0417 + 9822TIP3 H252026 2.660 1.902 9.123 0.5800 -0.8225 -0.6427 + 9823TIP3 OH252027 7.070 3.917 9.515 0.2398 -0.3418 0.3047 + 9823TIP3 H152028 7.051 4.010 9.501 0.0845 -0.6030 -1.3702 + 9823TIP3 H252029 7.025 3.872 9.444 0.7145 -1.6719 0.8082 + 9824TIP3 OH252030 5.644 0.087 8.280 -0.9218 -0.1979 0.4836 + 9824TIP3 H152031 5.688 0.121 8.358 -0.7848 0.1764 0.2493 + 9824TIP3 H252032 5.633 -0.006 8.297 0.3134 -0.3757 0.3890 + 9825TIP3 OH252033 2.413 1.248 1.169 0.4963 -0.2695 0.5038 + 9825TIP3 H152034 2.448 1.323 1.218 -1.4420 0.6149 0.6222 + 9825TIP3 H252035 2.409 1.278 1.078 -1.7920 0.4497 0.7699 + 9826TIP3 OH252036 6.988 7.104 0.166 0.1888 0.2890 -0.2264 + 9826TIP3 H152037 6.924 7.173 0.149 0.9921 1.1131 0.0660 + 9826TIP3 H252038 7.035 7.093 0.083 1.4164 1.5236 0.2718 + 9827TIP3 OH252039 0.770 4.982 9.612 -0.2546 -0.2219 -0.0312 + 9827TIP3 H152040 0.770 4.960 9.705 -1.3854 1.1442 0.3224 + 9827TIP3 H252041 0.759 5.077 9.610 0.2697 -0.1684 -1.5611 + 9828TIP3 OH252042 0.778 7.314 9.778 0.3668 -0.6048 -0.3745 + 9828TIP3 H152043 0.817 7.312 9.690 -0.1098 -1.2453 -0.5716 + 9828TIP3 H252044 0.853 7.304 9.837 0.8024 0.6712 -0.6604 + 9829TIP3 OH252045 0.972 2.051 1.455 0.0178 -0.2327 -0.0855 + 9829TIP3 H152046 1.013 2.135 1.432 -0.1693 -0.6006 -1.9575 + 9829TIP3 H252047 1.032 1.985 1.419 -0.9841 -0.8270 -0.7147 + 9830TIP3 OH252048 0.214 4.108 9.872 0.2662 -0.1151 0.5211 + 9830TIP3 H152049 0.266 4.184 9.846 1.0422 -0.5455 0.7721 + 9830TIP3 H252050 0.238 4.092 9.963 -1.5319 0.6512 1.1835 + 9831TIP3 OH252051 7.429 6.018 3.270 0.4063 0.1416 0.2870 + 9831TIP3 H152052 7.368 6.082 3.307 -1.2449 -1.4478 0.4274 + 9831TIP3 H252053 7.397 5.933 3.300 0.7219 -1.0109 -2.3463 + 9832TIP3 OH252054 1.050 3.672 2.484 -0.0311 -0.2624 -0.2586 + 9832TIP3 H152055 0.999 3.609 2.535 -2.2539 1.5111 -0.1512 + 9832TIP3 H252056 1.043 3.641 2.394 0.3654 -1.0728 -0.0279 + 9833TIP3 OH252057 7.186 1.938 1.418 -0.3452 -0.3209 -0.8828 + 9833TIP3 H152058 7.261 1.995 1.434 -1.3475 0.7664 0.1496 + 9833TIP3 H252059 7.165 1.901 1.503 -2.1371 0.9103 -0.7360 + 9834TIP3 OH252060 3.481 3.168 8.189 -0.0149 -0.0324 0.6864 + 9834TIP3 H152061 3.551 3.201 8.245 -0.9240 0.3454 1.6354 + 9834TIP3 H252062 3.497 3.209 8.103 0.9899 -0.0614 0.8566 + 9835TIP3 OH252063 4.307 6.394 9.655 -0.3984 -0.4797 0.6179 + 9835TIP3 H152064 4.364 6.401 9.731 0.7095 -0.5425 -0.1790 + 9835TIP3 H252065 4.296 6.485 9.626 1.7082 -0.6195 -0.9072 + 9836TIP3 OH252066 1.380 0.453 1.500 0.0446 0.4578 0.7055 + 9836TIP3 H152067 1.424 0.520 1.553 -0.8766 0.3342 1.6772 + 9836TIP3 H252068 1.414 0.370 1.534 0.0543 0.3991 0.5502 + 9837TIP3 OH252069 6.024 5.142 1.129 0.2496 0.0885 0.1656 + 9837TIP3 H152070 5.964 5.087 1.178 -1.1921 2.1103 0.8079 + 9837TIP3 H252071 6.014 5.114 1.038 -0.2989 -0.7985 0.4856 + 9838TIP3 OH252072 2.037 7.370 7.204 0.5066 0.0215 0.1543 + 9838TIP3 H152073 2.112 7.384 7.261 -0.0429 0.7047 0.7286 + 9838TIP3 H252074 2.023 7.455 7.161 0.2393 -0.1756 -0.1592 + 9839TIP3 OH252075 4.942 5.401 0.543 0.6135 -0.1456 -0.4944 + 9839TIP3 H152076 4.993 5.334 0.497 -0.4752 -0.2393 -1.6210 + 9839TIP3 H252077 4.857 5.360 0.558 0.2902 0.6034 -0.2291 + 9840TIP3 OH252078 1.452 1.049 8.289 -0.1866 -0.1948 -0.4344 + 9840TIP3 H152079 1.430 1.057 8.382 -0.4634 -1.5735 -0.3546 + 9840TIP3 H252080 1.544 1.076 8.284 -0.7667 1.9847 -0.1488 + 9841TIP3 OH252081 7.262 4.976 9.463 0.8155 0.1016 -0.2327 + 9841TIP3 H152082 7.305 4.909 9.409 1.3596 1.0915 -1.0587 + 9841TIP3 H252083 7.178 4.937 9.486 1.2174 -0.9662 -0.4830 + 9842TIP3 OH252084 4.980 7.191 9.257 -0.3095 0.3577 -0.6737 + 9842TIP3 H152085 5.023 7.265 9.301 -2.0770 0.4080 1.1339 + 9842TIP3 H252086 4.916 7.231 9.199 0.3746 0.2498 -1.5199 + 9843TIP3 OH252087 2.043 1.592 1.177 -0.4058 0.0657 0.5274 + 9843TIP3 H152088 1.995 1.546 1.109 0.3617 -0.2588 0.1839 + 9843TIP3 H252089 2.122 1.624 1.133 0.1072 -0.1624 1.2673 + 9844TIP3 OH252090 4.584 5.300 7.546 0.1845 0.7542 -0.5754 + 9844TIP3 H152091 4.651 5.368 7.556 -0.7727 2.0080 -2.1449 + 9844TIP3 H252092 4.502 5.349 7.536 -1.0610 -0.7383 1.5353 + 9845TIP3 OH252093 0.769 3.275 9.199 0.3638 -0.2722 -0.0670 + 9845TIP3 H152094 0.852 3.250 9.158 0.2255 -1.0202 0.1021 + 9845TIP3 H252095 0.752 3.363 9.165 1.0167 -0.2766 -0.4289 + 9846TIP3 OH252096 4.343 7.028 6.796 -0.2755 0.2583 0.4583 + 9846TIP3 H152097 4.410 6.968 6.827 -0.4857 -0.6807 -0.8307 + 9846TIP3 H252098 4.332 7.091 6.867 -1.5913 -2.4427 2.7966 + 9847TIP3 OH252099 0.679 0.907 7.978 0.5533 -0.4892 0.4991 + 9847TIP3 H152100 0.717 0.870 7.898 0.2471 -0.0582 0.1513 + 9847TIP3 H252101 0.670 0.832 8.037 -0.4873 -1.0746 -0.3629 + 9848TIP3 OH252102 4.592 2.295 9.131 -0.6317 0.3695 -0.2207 + 9848TIP3 H152103 4.605 2.348 9.209 -1.0092 -0.8802 0.7315 + 9848TIP3 H252104 4.515 2.333 9.088 -1.3990 0.1308 0.8863 + 9849TIP3 OH252105 2.545 1.544 2.167 -0.2600 0.4939 -0.1432 + 9849TIP3 H152106 2.553 1.450 2.181 -0.1071 0.6280 0.7043 + 9849TIP3 H252107 2.466 1.569 2.215 0.8489 1.1314 1.4590 + 9850TIP3 OH252108 7.403 2.056 10.101 0.6725 0.8831 0.2510 + 9850TIP3 H152109 7.444 2.091 10.180 0.8489 -0.5482 0.8250 + 9850TIP3 H252110 7.374 1.969 10.125 0.4569 0.5251 -1.1874 + 9851TIP3 OH252111 4.587 5.188 1.054 -0.5797 0.0943 0.4074 + 9851TIP3 H152112 4.679 5.180 1.029 -0.9386 -1.6022 -0.5314 + 9851TIP3 H252113 4.587 5.179 1.149 0.1521 -0.8985 0.3283 + 9852TIP3 OH252114 2.680 6.497 2.436 -0.5252 -0.1909 -0.4163 + 9852TIP3 H152115 2.677 6.415 2.486 -1.4733 0.5153 0.7516 + 9852TIP3 H252116 2.774 6.511 2.421 -0.1687 -0.3554 1.3654 + 9853TIP3 OH252117 1.912 4.168 6.286 0.1782 -0.0303 0.2012 + 9853TIP3 H152118 1.913 4.262 6.302 -1.0929 -0.0062 0.2461 + 9853TIP3 H252119 2.004 4.141 6.295 0.5491 1.1840 0.2325 + 9854TIP3 OH252120 4.713 5.456 8.685 -0.6915 -0.0792 0.5201 + 9854TIP3 H152121 4.750 5.535 8.724 -0.7545 0.5109 -0.5742 + 9854TIP3 H252122 4.756 5.384 8.732 2.7451 0.5163 -1.3727 + 9855TIP3 OH252123 1.695 0.529 9.413 -0.0324 -0.9234 0.3446 + 9855TIP3 H152124 1.630 0.510 9.345 -1.4269 0.3144 1.2734 + 9855TIP3 H252125 1.738 0.609 9.383 0.0733 -0.9504 0.4254 + 9856TIP3 OH252126 0.077 3.138 0.728 -0.8744 -0.4325 0.1967 + 9856TIP3 H152127 -0.015 3.116 0.718 -1.1835 0.8118 0.0637 + 9856TIP3 H252128 0.079 3.234 0.724 0.6244 -0.4723 -1.6366 + 9857TIP3 OH252129 2.915 5.765 3.154 0.2353 -0.0357 0.4306 + 9857TIP3 H152130 2.990 5.817 3.182 1.1599 -0.2344 -1.5004 + 9857TIP3 H252131 2.921 5.685 3.206 1.9575 -0.4476 -0.3175 + 9858TIP3 OH252132 6.013 3.955 1.168 -0.0821 0.2579 0.3486 + 9858TIP3 H152133 5.960 3.991 1.097 -2.2412 -0.5981 1.4287 + 9858TIP3 H252134 5.980 3.999 1.246 1.7993 0.7072 0.9482 + 9859TIP3 OH252135 0.721 6.977 7.441 0.2828 -0.1707 0.5505 + 9859TIP3 H152136 0.737 7.071 7.439 -2.3055 0.5170 3.6464 + 9859TIP3 H252137 0.798 6.938 7.401 1.6944 3.2356 -0.3174 + 9860TIP3 OH252138 4.587 2.647 7.652 0.0539 0.0656 0.6202 + 9860TIP3 H152139 4.611 2.566 7.606 -1.7350 0.0410 -0.3389 + 9860TIP3 H252140 4.583 2.713 7.584 0.7237 0.8088 1.2865 + 9861TIP3 OH252141 4.223 2.544 1.495 -0.1432 0.0661 0.6637 + 9861TIP3 H152142 4.168 2.596 1.436 -0.1709 0.7262 1.2495 + 9861TIP3 H252143 4.312 2.576 1.480 -0.0812 -0.1441 0.5877 + 9862TIP3 OH252144 3.980 1.948 0.658 -0.5178 -0.1151 0.2102 + 9862TIP3 H152145 3.894 1.906 0.664 -0.1073 -0.9212 0.5783 + 9862TIP3 H252146 4.038 1.879 0.626 -0.0486 0.4878 -0.2500 + 9863TIP3 OH252147 4.126 1.095 7.379 0.1327 0.1407 0.1323 + 9863TIP3 H152148 4.042 1.063 7.412 0.4434 -2.6245 -1.4921 + 9863TIP3 H252149 4.109 1.116 7.287 1.4288 -1.4840 -0.5087 + 9864TIP3 OH252150 2.474 1.270 2.141 -0.2305 0.5962 -0.0638 + 9864TIP3 H152151 2.499 1.266 2.049 2.1161 1.0828 0.4912 + 9864TIP3 H252152 2.393 1.219 2.147 0.0159 -0.1168 -2.2277 + 9865TIP3 OH252153 5.484 5.393 1.753 0.4245 0.8609 0.4465 + 9865TIP3 H152154 5.507 5.323 1.693 1.6103 0.2577 1.5465 + 9865TIP3 H252155 5.389 5.398 1.750 0.4195 0.2914 -0.8273 + 9866TIP3 OH252156 3.619 3.216 6.964 0.1984 0.0159 0.0391 + 9866TIP3 H152157 3.657 3.191 7.048 -1.1457 -1.4405 0.2729 + 9866TIP3 H252158 3.524 3.211 6.979 -0.0613 0.1122 -1.4451 + 9867TIP3 OH252159 1.965 7.146 1.116 -0.0820 -0.7964 -0.4826 + 9867TIP3 H152160 1.992 7.233 1.087 0.2921 -1.1921 -1.4015 + 9867TIP3 H252161 1.976 7.147 1.211 2.6620 -0.7072 -0.6998 + 9868TIP3 OH252162 1.037 2.782 2.330 0.5106 0.3775 -0.4837 + 9868TIP3 H152163 1.080 2.720 2.271 0.8396 0.1537 -0.0242 + 9868TIP3 H252164 1.100 2.794 2.401 1.3976 2.8959 -1.5802 + 9869TIP3 OH252165 6.134 0.532 7.788 0.8279 0.0062 -0.2369 + 9869TIP3 H152166 6.172 0.454 7.747 1.9578 -0.5643 1.7244 + 9869TIP3 H252167 6.090 0.578 7.717 1.2439 -1.7511 -1.7114 + 9870TIP3 OH252168 3.945 1.062 2.024 0.0221 0.0619 -0.4048 + 9870TIP3 H152169 3.998 1.129 2.067 -0.0820 -0.0284 -0.1318 + 9870TIP3 H252170 3.864 1.107 2.000 -0.9482 -0.4319 1.6574 + 9871TIP3 OH252171 6.331 6.490 8.185 0.0803 0.2660 -0.5821 + 9871TIP3 H152172 6.237 6.479 8.170 0.3334 -1.5997 -0.9790 + 9871TIP3 H252173 6.336 6.554 8.256 -1.4365 1.5142 -1.5159 + 9872TIP3 OH252174 6.849 3.563 9.227 -0.0138 0.2192 -0.1574 + 9872TIP3 H152175 6.942 3.545 9.238 0.3012 0.0518 -2.4288 + 9872TIP3 H252176 6.845 3.619 9.149 -1.9390 -1.5721 -1.4638 + 9873TIP3 OH252177 2.495 0.293 7.078 -0.5799 0.0956 0.0439 + 9873TIP3 H152178 2.410 0.293 7.122 -0.4646 0.7534 0.2847 + 9873TIP3 H252179 2.513 0.201 7.059 -0.7864 -0.1657 1.0736 + 9874TIP3 OH252180 6.057 0.868 1.354 0.1674 -0.7510 0.1026 + 9874TIP3 H152181 6.042 0.896 1.444 0.3829 -0.3991 0.0339 + 9874TIP3 H252182 6.074 0.950 1.307 -0.5891 -0.8652 -0.3847 + 9875TIP3 OH252183 4.444 5.453 1.701 0.4419 -0.1576 -0.1842 + 9875TIP3 H152184 4.501 5.475 1.775 -0.0093 -1.6246 0.6618 + 9875TIP3 H252185 4.367 5.510 1.713 0.7344 0.2016 0.0042 + 9876TIP3 OH252186 0.854 3.422 0.477 -0.3331 0.1705 0.4022 + 9876TIP3 H152187 0.808 3.438 0.395 1.3359 0.0108 -0.6027 + 9876TIP3 H252188 0.849 3.505 0.524 -0.1193 0.6863 -0.4698 + 9877TIP3 OH252189 6.345 1.425 9.711 0.0225 0.0702 -0.3480 + 9877TIP3 H152190 6.287 1.361 9.751 0.0055 0.9275 1.0938 + 9877TIP3 H252191 6.423 1.424 9.766 0.9320 -0.2467 -1.5891 + 9878TIP3 OH252192 2.627 3.976 3.248 0.7080 -0.5294 -0.1546 + 9878TIP3 H152193 2.622 3.991 3.153 2.7575 1.1419 -0.0708 + 9878TIP3 H252194 2.581 4.050 3.287 1.6237 -0.1135 0.1583 + 9879TIP3 OH252195 5.380 4.748 7.082 0.1810 -0.4493 -0.9632 + 9879TIP3 H152196 5.392 4.708 7.168 -1.8387 -0.0800 -0.4403 + 9879TIP3 H252197 5.464 4.788 7.061 1.1724 -1.8720 0.1276 + 9880TIP3 OH252198 7.360 0.076 1.962 -0.5653 -0.3308 0.2002 + 9880TIP3 H152199 7.314 -0.004 1.986 1.1066 -0.9772 1.4489 + 9880TIP3 H252200 7.423 0.090 2.033 -0.4302 1.8017 -0.2630 + 9881TIP3 OH252201 4.487 2.133 3.082 0.1721 -0.7135 -0.3305 + 9881TIP3 H152202 4.480 2.038 3.071 -0.6344 -0.8119 0.8352 + 9881TIP3 H252203 4.554 2.145 3.149 -0.8838 -0.5603 0.7326 + 9882TIP3 OH252204 6.201 3.025 1.326 0.0872 0.6475 -0.6518 + 9882TIP3 H152205 6.249 2.991 1.401 1.7580 -0.7575 -2.2592 + 9882TIP3 H252206 6.256 3.094 1.291 -0.8956 1.6068 -0.3661 + 9883TIP3 OH252207 1.330 2.292 6.843 0.7984 0.3024 -0.0905 + 9883TIP3 H152208 1.423 2.270 6.845 1.4616 2.7614 2.7138 + 9883TIP3 H252209 1.328 2.387 6.846 -1.8470 0.3359 -0.8915 + 9884TIP3 OH252210 4.121 5.197 7.715 0.0981 0.0981 -0.2728 + 9884TIP3 H152211 4.064 5.264 7.752 0.9282 0.9084 -0.4246 + 9884TIP3 H252212 4.144 5.230 7.628 2.3066 0.7219 0.4992 + 9885TIP3 OH252213 2.394 1.828 8.985 -0.6306 0.1774 0.4638 + 9885TIP3 H152214 2.430 1.748 8.947 -1.0857 -1.2180 2.8158 + 9885TIP3 H252215 2.302 1.827 8.960 -0.5888 0.0723 0.3141 + 9886TIP3 OH252216 0.192 5.741 2.519 0.2549 -0.1525 0.2002 + 9886TIP3 H152217 0.218 5.773 2.605 -1.0381 0.2704 0.4478 + 9886TIP3 H252218 0.122 5.679 2.537 1.6316 -1.9584 -0.3910 + 9887TIP3 OH252219 4.064 3.829 1.019 -0.0800 -0.4294 0.5539 + 9887TIP3 H152220 3.983 3.778 1.021 -0.2773 -0.1169 1.6144 + 9887TIP3 H252221 4.059 3.884 1.098 0.0431 1.3598 -0.6293 + 9888TIP3 OH252222 5.703 3.715 0.143 -0.0663 0.0080 0.2445 + 9888TIP3 H152223 5.689 3.795 0.093 1.7184 0.3737 0.2563 + 9888TIP3 H252224 5.686 3.645 0.081 0.1411 0.4358 -0.3030 + 9889TIP3 OH252225 0.320 1.339 0.075 -0.6421 -0.0186 -0.2088 + 9889TIP3 H152226 0.335 1.429 0.105 -0.4532 0.4805 -1.7019 + 9889TIP3 H252227 0.277 1.350 -0.011 0.5491 -1.3198 -1.0076 + 9890TIP3 OH252228 7.131 2.447 9.584 0.1841 -0.3189 -0.1936 + 9890TIP3 H152229 7.217 2.411 9.602 0.3343 0.5860 0.9606 + 9890TIP3 H252230 7.073 2.370 9.579 0.8010 -0.8317 0.4559 + 9891TIP3 OH252231 2.750 5.508 2.909 0.1820 0.2084 -0.1606 + 9891TIP3 H152232 2.834 5.463 2.904 -0.2765 -0.5368 -2.0090 + 9891TIP3 H252233 2.685 5.440 2.894 -0.6166 1.1402 -1.1559 + 9892TIP3 OH252234 1.349 5.859 9.778 0.4633 0.6823 0.0628 + 9892TIP3 H152235 1.393 5.863 9.693 -1.2324 0.4104 -0.8781 + 9892TIP3 H252236 1.323 5.767 9.788 -1.4794 1.1331 -0.3206 + 9893TIP3 OH252237 6.738 3.024 8.739 -0.6221 0.1713 -0.3171 + 9893TIP3 H152238 6.690 3.053 8.817 -0.7677 -0.1220 -0.2978 + 9893TIP3 H252239 6.722 2.930 8.734 1.4741 -0.3131 0.7700 + 9894TIP3 OH252240 6.003 3.305 1.472 -0.3316 -0.1922 0.0553 + 9894TIP3 H152241 6.039 3.278 1.388 -1.1701 0.5953 -0.5774 + 9894TIP3 H252242 6.053 3.384 1.495 -1.0557 0.4305 -0.4297 + 9895TIP3 OH252243 3.928 6.912 0.017 -0.4510 -0.1616 0.0228 + 9895TIP3 H152244 3.961 7.001 0.032 -0.4359 0.1809 -1.7523 + 9895TIP3 H252245 3.834 6.919 0.032 -0.6029 0.4285 -1.0679 + 9896TIP3 OH252246 6.897 3.277 0.634 -0.0335 -0.1093 0.1982 + 9896TIP3 H152247 6.896 3.230 0.717 2.1305 0.8814 0.8457 + 9896TIP3 H252248 6.824 3.339 0.640 -1.5000 -1.7786 0.2511 + 9897TIP3 OH252249 2.830 3.239 0.380 -0.5197 0.3697 -0.2097 + 9897TIP3 H152250 2.871 3.165 0.425 -0.5759 0.0768 -0.6364 + 9897TIP3 H252251 2.811 3.301 0.450 -0.7445 -0.1478 0.2014 + 9898TIP3 OH252252 6.431 1.357 6.808 0.3744 -0.2344 -0.4738 + 9898TIP3 H152253 6.340 1.337 6.784 -0.7385 3.0716 0.4286 + 9898TIP3 H252254 6.445 1.310 6.890 -0.7056 -0.4144 -0.3707 + 9899TIP3 OH252255 1.518 7.035 10.079 -0.2456 0.3138 0.5082 + 9899TIP3 H152256 1.551 7.084 10.004 0.2120 0.0198 0.5157 + 9899TIP3 H252257 1.435 6.998 10.048 -0.3433 0.6682 0.3372 + 9900TIP3 OH252258 0.079 6.037 1.027 0.1504 0.1805 0.2327 + 9900TIP3 H152259 -0.011 6.066 1.043 0.6108 1.7922 0.0463 + 9900TIP3 H252260 0.092 6.049 0.933 1.1556 1.8340 0.5461 + 9901TIP3 OH252261 3.274 3.688 7.812 -0.2720 0.2578 0.1990 + 9901TIP3 H152262 3.291 3.778 7.839 1.0845 0.2365 -0.4891 + 9901TIP3 H252263 3.184 3.689 7.779 -0.4645 1.2194 0.7382 + 9902TIP3 OH252264 4.500 7.294 2.251 0.3817 -0.2328 0.2831 + 9902TIP3 H152265 4.496 7.378 2.296 0.6059 -0.5271 0.8572 + 9902TIP3 H252266 4.556 7.239 2.306 -0.4767 -1.0407 0.3898 + 9903TIP3 OH252267 3.589 5.225 2.953 0.1516 0.3893 0.1117 + 9903TIP3 H152268 3.662 5.211 3.013 1.0466 0.6110 -0.8884 + 9903TIP3 H252269 3.619 5.188 2.870 -1.8366 -1.7607 0.2657 + 9904TIP3 OH252270 3.899 5.539 1.601 -0.7009 -0.2650 -0.3747 + 9904TIP3 H152271 3.862 5.611 1.652 0.9758 -1.0770 2.1738 + 9904TIP3 H252272 3.964 5.580 1.544 -1.9374 0.5589 -1.2202 + 9905TIP3 OH252273 4.279 4.397 9.125 -0.4855 0.4059 0.2766 + 9905TIP3 H152274 4.357 4.452 9.127 -0.7559 0.8710 -1.0034 + 9905TIP3 H252275 4.206 4.459 9.132 -0.7643 0.0682 0.3900 + 9906TIP3 OH252276 3.454 0.523 7.235 0.4276 -0.6644 -0.6330 + 9906TIP3 H152277 3.492 0.540 7.149 -2.0816 0.8970 -1.5549 + 9906TIP3 H252278 3.405 0.442 7.224 -0.3779 -0.1530 -0.8766 + 9907TIP3 OH252279 7.054 3.733 0.677 0.1986 -0.0918 -0.6309 + 9907TIP3 H152280 7.053 3.688 0.593 -0.6295 -1.5739 0.1246 + 9907TIP3 H252281 7.109 3.678 0.733 0.7621 0.8849 -0.1955 + 9908TIP3 OH252282 6.025 5.611 7.896 0.5980 0.8323 -0.1176 + 9908TIP3 H152283 6.070 5.658 7.826 0.6058 -0.1879 -0.8295 + 9908TIP3 H252284 6.010 5.676 7.964 0.5154 1.8806 -1.1076 + 9909TIP3 OH252285 6.820 0.150 1.629 0.4823 0.1428 -0.6267 + 9909TIP3 H152286 6.852 0.240 1.627 -1.7737 0.9870 -1.3259 + 9909TIP3 H252287 6.820 0.122 1.537 1.1841 -0.5933 -0.4150 + 9910TIP3 OH252288 1.660 2.084 8.735 -0.1233 -0.1105 -0.0493 + 9910TIP3 H152289 1.579 2.049 8.772 0.5099 -0.0556 1.4635 + 9910TIP3 H252290 1.704 2.008 8.697 0.0705 -0.5525 1.0030 + 9911TIP3 OH252291 3.028 2.878 9.850 0.4043 -0.3801 -0.1271 + 9911TIP3 H152292 2.965 2.819 9.810 0.5601 -0.3766 -0.3797 + 9911TIP3 H252293 3.113 2.844 9.822 0.5392 -0.7448 0.7008 + 9912TIP3 OH252294 7.276 0.024 1.456 0.1956 -0.3324 0.2381 + 9912TIP3 H152295 7.243 -0.050 1.406 -1.3606 -0.2250 1.0359 + 9912TIP3 H252296 7.301 -0.012 1.541 -0.1634 -0.0257 0.4802 + 9913TIP3 OH252297 3.363 2.513 7.116 -0.2762 -0.0952 -0.2456 + 9913TIP3 H152298 3.307 2.563 7.058 -2.5715 -2.1411 0.0381 + 9913TIP3 H252299 3.356 2.422 7.085 2.7676 -0.5124 -0.0439 + 9914TIP3 OH252300 7.280 0.093 7.865 -0.2674 -0.0691 0.0389 + 9914TIP3 H152301 7.352 0.142 7.824 0.1211 -0.1480 0.6094 + 9914TIP3 H252302 7.248 0.150 7.935 -0.3628 -0.2807 0.1695 + 9915TIP3 OH252303 3.870 5.865 8.296 -0.3283 -0.4525 0.0284 + 9915TIP3 H152304 3.793 5.871 8.353 0.7620 0.9553 1.4240 + 9915TIP3 H252305 3.910 5.781 8.319 0.3409 0.2875 1.7261 + 9916TIP3 OH252306 3.913 1.793 1.310 -0.0478 -0.2064 0.4062 + 9916TIP3 H152307 3.860 1.863 1.348 0.3907 -0.6641 1.9567 + 9916TIP3 H252308 3.996 1.797 1.358 0.5276 -0.8602 -0.4957 + 9917TIP3 OH252309 4.079 5.650 7.291 0.7537 -0.0375 0.7002 + 9917TIP3 H152310 4.131 5.581 7.251 -2.8920 -2.6914 -0.0345 + 9917TIP3 H252311 4.075 5.719 7.225 -0.4709 -1.8869 -1.2993 + 9918TIP3 OH252312 2.112 3.708 2.403 -0.4349 0.4026 -0.4221 + 9918TIP3 H152313 2.152 3.621 2.405 1.4745 1.2088 1.7522 + 9918TIP3 H252314 2.185 3.768 2.419 -2.2542 2.0589 2.6472 + 9919TIP3 OH252315 2.014 0.376 10.087 -0.1506 -0.1775 0.1929 + 9919TIP3 H152316 1.941 0.436 10.074 0.2064 -0.1729 -2.1325 + 9919TIP3 H252317 2.020 0.327 10.005 1.1146 -1.6946 1.1300 + 9920TIP3 OH252318 3.276 3.067 9.383 0.0887 -0.1526 0.5686 + 9920TIP3 H152319 3.271 3.085 9.289 -0.0273 -2.4833 0.0771 + 9920TIP3 H252320 3.186 3.047 9.409 -0.1601 1.9153 1.5742 + 9921TIP3 OH252321 6.675 4.517 9.106 0.1832 -0.0002 0.0970 + 9921TIP3 H152322 6.748 4.535 9.047 -1.0875 -0.6702 -1.8051 + 9921TIP3 H252323 6.637 4.436 9.071 -1.9462 0.7695 0.5069 + 9922TIP3 OH252324 5.340 4.112 6.675 -0.1515 0.2989 0.1189 + 9922TIP3 H152325 5.329 4.191 6.622 1.8425 0.0163 -0.8237 + 9922TIP3 H252326 5.431 4.115 6.702 -0.2466 -1.3141 0.6846 + 9923TIP3 OH252327 6.136 2.919 8.061 -0.1067 -0.7184 0.2310 + 9923TIP3 H152328 6.124 2.826 8.078 -0.9127 -0.6024 0.3442 + 9923TIP3 H252329 6.091 2.934 7.978 0.1178 -0.4488 0.1568 + 9924TIP3 OH252330 3.435 4.897 8.085 0.6951 0.1460 -0.7416 + 9924TIP3 H152331 3.382 4.904 8.006 0.5710 0.7877 -0.6047 + 9924TIP3 H252332 3.390 4.831 8.138 0.2418 0.4125 -0.7901 + 9925TIP3 OH252333 5.241 1.174 1.040 -0.7892 -0.1375 0.3620 + 9925TIP3 H152334 5.319 1.224 1.015 -1.4529 -0.0163 -1.6003 + 9925TIP3 H252335 5.273 1.113 1.108 1.0586 -0.2111 -0.5026 + 9926TIP3 OH252336 7.187 5.534 2.187 0.5329 -0.7352 -0.1868 + 9926TIP3 H152337 7.163 5.616 2.230 2.3585 -0.0400 -0.3950 + 9926TIP3 H252338 7.271 5.511 2.226 0.7021 -1.7808 -1.1211 + 9927TIP3 OH252339 3.883 4.336 1.615 0.3479 -0.2161 0.0496 + 9927TIP3 H152340 3.873 4.269 1.547 -1.5161 0.8827 -0.8389 + 9927TIP3 H252341 3.968 4.377 1.597 -0.0237 -0.0902 -1.5092 + 9928TIP3 OH252342 6.884 6.303 0.568 0.3494 0.0372 -0.0420 + 9928TIP3 H152343 6.795 6.338 0.571 0.3483 -0.0266 0.9781 + 9928TIP3 H252344 6.883 6.242 0.494 -0.1074 0.9376 -0.8009 + 9929TIP3 OH252345 0.739 6.629 8.754 0.2588 -0.1581 0.3402 + 9929TIP3 H152346 0.685 6.623 8.675 -0.0104 1.1435 0.4021 + 9929TIP3 H252347 0.724 6.547 8.800 0.2898 -0.8679 -0.8798 + 9930TIP3 OH252348 3.432 4.136 2.148 0.6628 -0.5548 -0.0886 + 9930TIP3 H152349 3.499 4.113 2.212 1.0087 0.1615 -0.1835 + 9930TIP3 H252350 3.388 4.212 2.185 0.5145 -0.4542 -0.4609 + 9931TIP3 OH252351 4.904 3.811 1.120 0.0732 0.0477 0.6277 + 9931TIP3 H152352 4.829 3.779 1.071 0.7734 -0.7355 0.0335 + 9931TIP3 H252353 4.963 3.846 1.052 1.9963 -2.9270 0.5670 + 9932TIP3 OH252354 6.498 1.312 2.796 0.2907 -0.5058 0.1270 + 9932TIP3 H152355 6.510 1.356 2.881 0.9130 0.7205 -0.5619 + 9932TIP3 H252356 6.418 1.350 2.760 -0.4549 -1.6590 0.5221 + 9933TIP3 OH252357 2.507 0.491 9.002 0.0708 -0.6348 0.3952 + 9933TIP3 H152358 2.532 0.477 8.911 -0.0014 -0.9125 0.4174 + 9933TIP3 H252359 2.420 0.531 8.998 -0.3725 -1.5716 0.3593 + 9934TIP3 OH252360 2.530 5.479 8.189 -0.2240 0.2696 -0.7796 + 9934TIP3 H152361 2.616 5.493 8.148 0.3436 -0.1758 0.2141 + 9934TIP3 H252362 2.497 5.399 8.149 0.3115 -0.1405 -0.4218 + 9935TIP3 OH252363 6.769 2.836 0.868 0.1763 -0.0432 -0.3667 + 9935TIP3 H152364 6.724 2.914 0.837 0.3967 0.9721 1.6765 + 9935TIP3 H252365 6.707 2.764 0.853 -1.3037 1.0004 0.5365 + 9936TIP3 OH252366 6.984 3.240 7.585 -0.6252 0.2976 -0.0804 + 9936TIP3 H152367 6.951 3.306 7.647 -0.2623 1.5335 -1.1630 + 9936TIP3 H252368 7.079 3.249 7.590 -0.5828 0.0849 -0.4882 + 9937TIP3 OH252369 6.407 4.040 2.644 0.2665 -0.6007 0.0726 + 9937TIP3 H152370 6.376 4.013 2.730 -0.2710 -0.4511 -0.0678 + 9937TIP3 H252371 6.486 4.091 2.661 -0.7831 0.8986 0.6025 + 9938TIP3 OH252372 1.858 5.139 0.979 -0.3495 -0.1439 -0.2823 + 9938TIP3 H152373 1.793 5.181 0.923 0.2953 0.7907 -0.3598 + 9938TIP3 H252374 1.877 5.204 1.047 0.3188 -0.4955 -0.1236 + 9939TIP3 OH252375 3.939 3.715 0.475 0.5423 0.1125 0.0945 + 9939TIP3 H152376 3.888 3.670 0.543 0.4833 1.7809 1.2053 + 9939TIP3 H252377 3.877 3.775 0.435 1.7723 3.1627 2.3665 + 9940TIP3 OH252378 0.729 3.988 1.720 -0.2515 0.4134 0.2419 + 9940TIP3 H152379 0.651 4.033 1.690 0.4784 0.3052 -2.0666 + 9940TIP3 H252380 0.697 3.903 1.752 -0.9741 -0.5130 -2.6545 + 9941TIP3 OH252381 4.703 2.232 8.380 0.0220 0.6836 0.4148 + 9941TIP3 H152382 4.657 2.315 8.386 -0.1200 0.5213 2.0873 + 9941TIP3 H252383 4.634 2.166 8.385 0.2859 0.4599 1.4649 + 9942TIP3 OH252384 0.415 0.758 8.618 0.0258 -0.0725 -0.0867 + 9942TIP3 H152385 0.494 0.719 8.655 0.1747 1.9426 1.9170 + 9942TIP3 H252386 0.442 0.789 8.531 1.9063 1.7421 1.0494 + 9943TIP3 OH252387 6.801 4.297 7.556 0.0935 0.0640 -0.9884 + 9943TIP3 H152388 6.894 4.279 7.539 0.2620 0.8345 -0.9058 + 9943TIP3 H252389 6.770 4.339 7.476 -0.3806 -0.8565 -1.3052 + 9944TIP3 OH252390 1.842 5.223 9.087 0.1473 -0.1356 0.5239 + 9944TIP3 H152391 1.757 5.240 9.047 0.6662 -0.9260 -1.0261 + 9944TIP3 H252392 1.896 5.189 9.015 2.0765 1.2607 1.2218 + 9945TIP3 OH252393 1.150 1.325 1.894 -0.0773 0.1179 0.2706 + 9945TIP3 H152394 1.106 1.247 1.928 1.1928 -1.1203 -0.8064 + 9945TIP3 H252395 1.096 1.352 1.820 -0.2330 -0.0376 0.3259 + 9946TIP3 OH252396 7.303 2.862 7.796 -0.3564 0.6276 0.2348 + 9946TIP3 H152397 7.306 2.779 7.749 -0.6050 0.2336 0.8948 + 9946TIP3 H252398 7.395 2.885 7.810 -0.2848 0.3052 0.3138 + 9947TIP3 OH252399 5.840 2.269 2.158 0.1190 0.2210 -0.0679 + 9947TIP3 H152400 5.852 2.311 2.243 -2.7586 1.0953 0.0044 + 9947TIP3 H252401 5.805 2.182 2.179 1.0401 -0.2434 -0.3658 + 9948TIP3 OH252402 6.503 1.548 9.539 -0.4796 0.1089 0.7810 + 9948TIP3 H152403 6.499 1.507 9.453 1.6901 -0.5984 0.9439 + 9948TIP3 H252404 6.436 1.502 9.590 -0.4789 -0.8057 -0.0052 + 9949TIP3 OH252405 4.016 2.895 9.537 -0.3056 -0.1453 -0.0985 + 9949TIP3 H152406 4.050 2.922 9.623 -1.4931 -0.4674 0.4952 + 9949TIP3 H252407 4.008 2.977 9.488 0.9451 -0.0192 -0.1366 + 9950TIP3 OH252408 3.818 5.236 2.326 -0.1217 0.4489 0.1340 + 9950TIP3 H152409 3.759 5.241 2.402 -1.4252 0.0453 -0.8104 + 9950TIP3 H252410 3.885 5.173 2.352 -0.2328 0.7257 1.1451 + 9951TIP3 OH252411 3.205 5.104 0.082 0.4655 0.4594 -0.0261 + 9951TIP3 H152412 3.110 5.115 0.075 0.4743 0.9387 0.5585 + 9951TIP3 H252413 3.220 5.011 0.064 -0.2885 0.0087 1.4975 + 9952TIP3 OH252414 3.842 5.423 3.048 0.3592 -0.9642 0.7811 + 9952TIP3 H152415 3.851 5.485 2.976 -0.8832 -1.6017 0.0514 + 9952TIP3 H252416 3.893 5.462 3.119 -3.0665 2.7270 1.5294 + 9953TIP3 OH252417 4.830 4.859 6.876 -0.0478 0.3804 -0.0585 + 9953TIP3 H152418 4.819 4.938 6.930 0.2654 0.4535 -0.1015 + 9953TIP3 H252419 4.750 4.855 6.823 -0.4429 0.2111 0.5329 + 9954TIP3 OH252420 7.116 2.494 7.328 -0.3896 0.7779 0.0945 + 9954TIP3 H152421 7.108 2.415 7.275 0.0671 0.2357 0.8083 + 9954TIP3 H252422 7.184 2.546 7.285 0.0438 0.3022 0.1958 + 9955TIP3 OH252423 7.101 6.944 1.149 0.3031 -0.5279 -0.8555 + 9955TIP3 H152424 7.095 7.037 1.124 -1.9794 0.2405 1.9051 + 9955TIP3 H252425 7.096 6.896 1.067 2.9482 1.7472 -2.5042 + 9956TIP3 OH252426 7.063 7.047 8.437 -0.3713 -0.8832 0.0115 + 9956TIP3 H152427 6.992 7.106 8.413 -0.3997 -0.5395 0.8855 + 9956TIP3 H252428 7.057 6.975 8.374 -0.2772 0.0820 -1.1343 + 9957TIP3 OH252429 3.573 6.810 7.851 0.6754 0.3430 0.1240 + 9957TIP3 H152430 3.540 6.735 7.900 -0.1755 0.7003 0.1164 + 9957TIP3 H252431 3.517 6.883 7.877 1.1283 0.8520 -0.2944 + 9958TIP3 OH252432 2.401 5.256 7.285 0.5798 0.2751 0.7492 + 9958TIP3 H152433 2.460 5.211 7.224 1.5617 0.8445 1.2627 + 9958TIP3 H252434 2.333 5.294 7.229 -0.9641 -2.7693 0.3755 + 9959TIP3 OH252435 3.365 5.355 1.121 0.1322 0.0668 0.3487 + 9959TIP3 H152436 3.345 5.403 1.040 1.3598 0.3089 0.1691 + 9959TIP3 H252437 3.280 5.342 1.163 -0.4869 0.2715 -0.7949 + 9960TIP3 OH252438 1.968 6.731 0.392 -0.4868 -0.2806 0.3651 + 9960TIP3 H152439 1.923 6.699 0.314 1.1277 -0.1379 -0.6646 + 9960TIP3 H252440 1.904 6.790 0.433 -1.0555 0.3786 -1.3446 + 9961TIP3 OH252441 0.977 3.036 2.858 -0.2986 -0.0413 0.1177 + 9961TIP3 H152442 0.944 3.058 2.945 -1.4404 0.2489 -0.3688 + 9961TIP3 H252443 1.035 2.961 2.872 1.0269 1.1677 1.3621 + 9962TIP3 OH252444 3.203 0.143 1.713 -0.5111 -0.3108 0.7832 + 9962TIP3 H152445 3.231 0.218 1.764 0.1865 -0.1623 0.2044 + 9962TIP3 H252446 3.138 0.178 1.653 0.6339 0.1022 -0.2708 + 9963TIP3 OH252447 5.801 5.290 0.918 -0.6956 0.1584 -0.1273 + 9963TIP3 H152448 5.864 5.321 0.983 1.0260 -0.8570 -1.2460 + 9963TIP3 H252449 5.763 5.370 0.881 -0.5979 0.7679 1.0648 + 9964TIP3 OH252450 0.411 5.018 9.482 -0.2319 0.1255 0.9328 + 9964TIP3 H152451 0.469 4.964 9.428 -1.3451 -1.9389 1.7149 + 9964TIP3 H252452 0.329 5.021 9.434 0.0112 1.7994 0.5517 + 9965TIP3 OH252453 5.437 1.804 7.341 -0.1584 0.2254 -0.0594 + 9965TIP3 H152454 5.367 1.753 7.299 -0.5689 -0.3229 1.2433 + 9965TIP3 H252455 5.518 1.766 7.306 -0.4390 -1.6321 1.1622 + 9966TIP3 OH252456 1.272 3.257 7.486 0.3207 0.4620 -0.2666 + 9966TIP3 H152457 1.262 3.294 7.573 -2.6046 -1.1035 0.1690 + 9966TIP3 H252458 1.232 3.321 7.427 -1.7661 -0.4062 0.1201 + 9967TIP3 OH252459 6.946 0.195 8.109 0.3482 0.3191 -0.1108 + 9967TIP3 H152460 6.953 0.224 8.200 0.2050 -2.1008 0.7504 + 9967TIP3 H252461 7.010 0.248 8.062 2.4631 -0.2161 1.9347 + 9968TIP3 OH252462 3.314 1.353 2.591 0.6120 0.1587 -0.5831 + 9968TIP3 H152463 3.232 1.303 2.599 0.7426 0.1189 0.6037 + 9968TIP3 H252464 3.296 1.417 2.522 -0.5668 0.4383 -0.0330 + 9969TIP3 OH252465 4.218 5.736 2.674 0.8775 0.3022 -0.3745 + 9969TIP3 H152466 4.274 5.771 2.743 0.7430 0.9898 -0.6086 + 9969TIP3 H252467 4.212 5.807 2.610 0.9114 -0.2860 -1.0385 + 9970TIP3 OH252468 3.048 7.086 9.310 0.2577 0.4208 0.1629 + 9970TIP3 H152469 3.125 7.031 9.318 0.9139 1.5413 2.6652 + 9970TIP3 H252470 3.049 7.140 9.389 -2.9103 0.7092 0.1524 + 9971TIP3 OH252471 0.735 1.128 9.401 0.4485 0.1939 0.2424 + 9971TIP3 H152472 0.660 1.084 9.362 0.6232 -1.2332 1.4329 + 9971TIP3 H252473 0.699 1.209 9.438 0.1147 1.0998 -1.9189 + 9972TIP3 OH252474 7.494 4.622 9.991 -0.4352 0.1497 -0.1989 + 9972TIP3 H152475 7.461 4.712 9.998 1.1138 0.6981 0.5932 + 9972TIP3 H252476 7.417 4.567 10.005 -1.3996 1.3382 -0.6091 + 9973TIP3 OH252477 6.208 2.865 1.892 -0.2411 0.1167 -0.3909 + 9973TIP3 H152478 6.301 2.886 1.902 0.3239 -1.9326 -0.8966 + 9973TIP3 H252479 6.168 2.898 1.972 0.6504 2.2110 -0.7206 + 9974TIP3 OH252480 2.937 5.408 2.019 -0.3705 0.4036 0.2322 + 9974TIP3 H152481 2.937 5.491 1.971 0.1626 -0.0508 -0.5608 + 9974TIP3 H252482 2.955 5.341 1.953 -0.7783 -0.3545 0.8652 + 9975TIP3 OH252483 6.807 7.528 2.023 -0.9289 -0.4476 -0.4305 + 9975TIP3 H152484 6.876 7.542 1.958 -0.2289 -0.0686 0.3862 + 9975TIP3 H252485 6.735 7.584 1.993 0.1469 1.3758 0.2478 + 9976TIP3 OH252486 1.741 2.292 8.590 0.0279 -0.2737 -0.5838 + 9976TIP3 H152487 1.792 2.347 8.650 -0.7805 -0.7068 0.5291 + 9976TIP3 H252488 1.723 2.212 8.640 -1.9920 -0.0158 -0.8340 + 9977TIP3 OH252489 3.890 5.808 2.678 -0.2453 -0.2920 -0.5523 + 9977TIP3 H152490 3.898 5.880 2.615 0.1315 -0.4527 -0.6900 + 9977TIP3 H252491 3.906 5.848 2.763 -1.0869 -0.0068 -0.5193 + 9978TIP3 OH252492 4.622 7.404 1.978 -0.2702 -0.2401 0.2271 + 9978TIP3 H152493 4.569 7.475 1.941 -1.3851 -0.3815 1.4764 + 9978TIP3 H252494 4.562 7.330 1.985 0.7483 -1.1746 -0.5886 + 9979TIP3 OH252495 0.630 5.747 0.556 -0.1213 0.8654 -0.1047 + 9979TIP3 H152496 0.620 5.820 0.495 -0.8498 2.4917 1.8405 + 9979TIP3 H252497 0.553 5.692 0.541 1.3639 -0.6549 -2.9043 + 9980TIP3 OH252498 1.454 4.884 0.977 -0.1088 -0.1639 -0.1883 + 9980TIP3 H152499 1.453 4.830 1.056 -1.5996 0.1192 0.0186 + 9980TIP3 H252500 1.498 4.965 1.003 -1.4794 0.3321 0.6612 + 9981TIP3 OH252501 7.134 3.601 9.282 -0.0635 0.3243 0.1706 + 9981TIP3 H152502 7.204 3.589 9.346 -0.3783 -1.7957 0.1925 + 9981TIP3 H252503 7.175 3.581 9.198 -0.4392 -0.1550 0.0971 + 9982TIP3 OH252504 1.707 1.891 1.211 0.0963 -0.0103 -0.6664 + 9982TIP3 H152505 1.781 1.847 1.253 -0.5556 -1.5963 -1.1046 + 9982TIP3 H252506 1.722 1.984 1.226 2.3103 -0.2802 -0.9800 + 9983TIP3 OH252507 3.396 0.513 0.655 0.2276 0.3141 -0.2705 + 9983TIP3 H152508 3.379 0.445 0.719 4.4010 -0.1482 0.6652 + 9983TIP3 H252509 3.374 0.595 0.700 -0.0996 -0.1701 0.4628 + 9984TIP3 OH252510 6.635 2.162 0.530 0.1277 0.8785 -0.0904 + 9984TIP3 H152511 6.557 2.109 0.544 0.3802 0.2984 -0.7881 + 9984TIP3 H252512 6.644 2.167 0.435 2.3769 -1.2850 -0.1051 + 9985TIP3 OH252513 5.189 4.761 0.796 -0.0028 0.1457 0.4279 + 9985TIP3 H152514 5.217 4.669 0.791 -1.6210 -0.3790 0.6572 + 9985TIP3 H252515 5.113 4.766 0.739 -0.6732 1.0496 1.3789 + 9986TIP3 OH252516 3.589 3.229 0.165 0.2414 0.5052 -0.1716 + 9986TIP3 H152517 3.685 3.232 0.159 0.2500 0.2127 -0.1696 + 9986TIP3 H252518 3.562 3.174 0.092 0.0200 1.2723 -0.6804 + 9987TIP3 OH252519 1.222 3.968 2.749 0.3277 0.0315 -0.9662 + 9987TIP3 H152520 1.272 3.896 2.787 -2.8733 -1.5726 0.5976 + 9987TIP3 H252521 1.262 4.047 2.784 0.8607 -1.2116 1.3907 + 9988TIP3 OH252522 6.109 4.088 9.742 0.0843 -0.1655 0.0440 + 9988TIP3 H152523 6.147 4.069 9.828 -2.7419 0.5324 1.5891 + 9988TIP3 H252524 6.171 4.051 9.679 2.8999 0.3688 2.2943 + 9989TIP3 OH252525 0.334 7.271 9.133 -0.4612 0.3107 0.0807 + 9989TIP3 H152526 0.250 7.226 9.141 -0.2857 0.0093 0.2223 + 9989TIP3 H252527 0.385 7.218 9.072 0.0742 -0.1822 0.9376 + 9990TIP3 OH252528 0.601 5.929 0.362 0.6162 0.1041 0.1355 + 9990TIP3 H152529 0.635 5.990 0.296 0.4655 1.3091 1.1287 + 9990TIP3 H252530 0.562 5.858 0.311 -2.0247 2.2952 -1.2015 + 9991TIP3 OH252531 1.495 3.430 1.925 0.4127 -0.2706 -0.2038 + 9991TIP3 H152532 1.547 3.508 1.943 1.0129 -0.6210 -0.3910 + 9991TIP3 H252533 1.524 3.366 1.991 0.6134 -0.6482 -0.6580 + 9992TIP3 OH252534 2.384 2.040 2.650 0.4866 -0.4836 -0.2692 + 9992TIP3 H152535 2.425 2.045 2.564 -1.1395 -1.8346 -1.1873 + 9992TIP3 H252536 2.295 2.008 2.632 0.4134 -1.7367 2.0006 + 9993TIP3 OH252537 4.901 1.846 7.239 0.6392 0.3686 0.3381 + 9993TIP3 H152538 4.945 1.776 7.287 0.7503 0.2509 0.0692 + 9993TIP3 H252539 4.889 1.916 7.303 -0.0804 -0.1517 0.7843 + 9994TIP3 OH252540 6.757 1.254 9.766 -0.0788 -0.1035 0.1490 + 9994TIP3 H152541 6.815 1.182 9.742 1.1471 1.0091 -0.3929 + 9994TIP3 H252542 6.688 1.253 9.700 1.3760 0.8023 -1.4520 + 9995TIP3 OH252543 0.096 1.681 2.024 -0.2265 -0.3674 -0.0049 + 9995TIP3 H152544 0.132 1.592 2.029 0.1558 -0.2754 -0.8674 + 9995TIP3 H252545 0.144 1.722 1.952 -0.3572 0.5622 0.4252 + 9996TIP3 OH252546 3.437 0.964 6.652 1.5115 -0.2607 -0.1969 + 9996TIP3 H152547 3.469 0.955 6.742 2.0838 0.6552 -0.2929 + 9996TIP3 H252548 3.386 0.885 6.636 2.4878 -1.0418 0.4941 + 9997TIP3 OH252549 0.585 6.532 8.535 0.1160 0.2449 -0.0906 + 9997TIP3 H152550 0.535 6.451 8.527 -0.5389 0.3745 2.1263 + 9997TIP3 H252551 0.543 6.592 8.473 -0.0365 -0.7843 -1.0084 + 9998TIP3 OH252552 5.605 5.535 9.699 0.7768 0.5156 0.5916 + 9998TIP3 H152553 5.627 5.608 9.757 -2.1209 0.8698 1.3999 + 9998TIP3 H252554 5.689 5.492 9.681 2.0352 1.4933 3.5612 + 9999TIP3 OH252555 4.452 4.301 1.159 -0.1276 0.2653 -0.7231 + 9999TIP3 H152556 4.453 4.318 1.253 -1.0280 0.2662 -0.7047 + 9999TIP3 H252557 4.491 4.378 1.120 -1.4845 1.1295 -0.4547 +10000TIP3 OH252558 3.782 0.076 2.222 -0.9376 -0.0701 -0.4605 +10000TIP3 H152559 3.715 0.011 2.205 -1.8697 0.8133 -0.2797 +10000TIP3 H252560 3.855 0.027 2.259 -1.5941 -1.0069 -0.3840 +10001TIP3 OH252561 6.480 7.178 9.113 -0.3236 0.0918 0.6561 +10001TIP3 H152562 6.446 7.146 9.197 0.7456 -1.6050 0.4944 +10001TIP3 H252563 6.537 7.251 9.137 1.3558 -1.4571 1.6563 +10002TIP3 OH252564 5.314 0.143 1.115 -0.8737 0.7972 0.0282 +10002TIP3 H152565 5.278 0.112 1.031 -0.6751 1.4924 -0.3165 +10002TIP3 H252566 5.392 0.192 1.091 -2.3067 3.4218 0.3383 +10003TIP3 OH252567 3.534 0.975 0.992 -0.2559 -0.1677 0.2727 +10003TIP3 H152568 3.544 0.891 1.036 1.0982 0.1980 0.7116 +10003TIP3 H252569 3.453 0.966 0.940 -0.7237 -1.3326 1.1706 +10004TIP3 OH252570 5.959 2.133 9.073 -0.3262 0.3666 0.8323 +10004TIP3 H152571 6.010 2.173 9.144 0.0746 1.6397 -0.1368 +10004TIP3 H252572 5.926 2.207 9.023 -2.9486 -0.4123 1.2554 +10005TIP3 OH252573 2.555 7.229 7.022 -0.0848 0.3307 0.8110 +10005TIP3 H152574 2.463 7.219 6.997 0.3898 -0.3302 -0.8337 +10005TIP3 H252575 2.591 7.289 6.957 1.0003 -0.7282 0.3881 +10006TIP3 OH252576 6.041 7.538 9.236 -0.1556 0.4386 0.3068 +10006TIP3 H152577 6.116 7.495 9.278 -0.1349 -1.3183 -1.3296 +10006TIP3 H252578 5.966 7.515 9.290 0.3359 1.3149 1.3779 +10007TIP3 OH252579 0.773 4.263 1.854 0.3451 0.4549 0.5980 +10007TIP3 H152580 0.713 4.318 1.903 0.5458 0.6708 0.6039 +10007TIP3 H252581 0.753 4.174 1.882 -0.2613 0.4858 0.2844 +10008TIP3 OH252582 0.460 1.246 9.739 -0.1600 -0.0149 0.7601 +10008TIP3 H152583 0.383 1.190 9.734 0.4213 -1.0414 2.4099 +10008TIP3 H252584 0.500 1.224 9.823 2.1289 0.2355 -0.1797 +10009TIP3 OH252585 4.369 3.852 9.707 -0.4810 -0.5970 0.2199 +10009TIP3 H152586 4.307 3.924 9.691 -0.1370 -0.3107 0.1704 +10009TIP3 H252587 4.344 3.785 9.645 0.2454 0.1273 -0.8842 +10010TIP3 OH252588 5.463 2.155 0.304 0.0631 0.2057 -0.0853 +10010TIP3 H152589 5.531 2.138 0.238 -0.3256 -0.8964 -0.2369 +10010TIP3 H252590 5.491 2.234 0.349 1.0303 0.2164 -0.6868 +10011TIP3 OH252591 0.916 5.726 2.109 -0.0267 0.1019 -0.1033 +10011TIP3 H152592 0.967 5.782 2.167 -1.2466 1.7672 -0.5657 +10011TIP3 H252593 0.891 5.651 2.163 1.8820 -0.1917 0.4519 +10012TIP3 OH252594 6.534 1.449 1.677 0.2659 0.1962 -0.7415 +10012TIP3 H152595 6.542 1.544 1.689 -1.1273 0.5072 -2.0202 +10012TIP3 H252596 6.612 1.425 1.627 1.2654 0.4290 0.6484 +10013TIP3 OH252597 0.814 3.202 1.266 0.1135 0.1103 -0.2701 +10013TIP3 H152598 0.844 3.173 1.179 -1.1915 -0.3724 -0.5789 +10013TIP3 H252599 0.726 3.165 1.275 -0.1798 1.0189 0.8393 +10014TIP3 OH252600 6.374 6.744 2.646 0.7797 -0.3205 -0.6188 +10014TIP3 H152601 6.407 6.745 2.736 1.0792 -0.3351 -0.7288 +10014TIP3 H252602 6.376 6.652 2.621 -1.7156 -0.6953 0.2392 +10015TIP3 OH252603 0.010 4.789 6.364 0.1088 -0.0567 -0.4963 +10015TIP3 H152604 0.098 4.783 6.403 -0.3987 -0.5755 0.6052 +10015TIP3 H252605 0.015 4.733 6.286 0.3161 -1.3730 0.4283 +10016TIP3 OH252606 1.810 2.017 7.215 -0.8121 -0.4150 -0.7315 +10016TIP3 H152607 1.901 2.042 7.224 -0.1269 -2.7722 -0.3895 +10016TIP3 H252608 1.761 2.090 7.252 0.9662 0.4638 -0.0053 +10017TIP3 OH252609 5.634 1.302 0.321 0.2794 -0.2693 -0.2483 +10017TIP3 H152610 5.541 1.323 0.328 0.1552 -0.3845 -1.3829 +10017TIP3 H252611 5.661 1.282 0.411 -0.2290 2.0752 0.5099 +10018TIP3 OH252612 5.558 3.005 0.214 -0.7949 0.2568 -0.1436 +10018TIP3 H152613 5.517 2.985 0.130 -1.4538 2.7744 -0.4982 +10018TIP3 H252614 5.587 3.096 0.205 2.1510 -0.4434 1.1995 +10019TIP3 OH252615 5.848 1.068 0.186 -0.5361 0.0739 -0.3012 +10019TIP3 H152616 5.756 1.081 0.209 -0.5970 -0.8633 0.0605 +10019TIP3 H252617 5.896 1.098 0.262 -0.6567 -1.3382 0.3745 +10020TIP3 OH252618 6.185 0.218 9.737 0.5865 -0.5433 -0.2813 +10020TIP3 H152619 6.220 0.215 9.826 -0.5255 -2.8621 0.1445 +10020TIP3 H252620 6.260 0.201 9.680 0.8557 -1.5850 0.3791 +10021TIP3 OH252621 4.797 6.185 7.937 -0.2172 0.3348 -0.5692 +10021TIP3 H152622 4.740 6.132 7.881 0.7238 0.3301 -1.5639 +10021TIP3 H252623 4.836 6.122 7.998 0.3225 -0.0092 -1.2572 +10022TIP3 OH252624 5.614 0.007 7.937 -0.0784 -0.0054 -0.4274 +10022TIP3 H152625 5.648 0.093 7.912 0.7291 -0.4040 -0.7587 +10022TIP3 H252626 5.689 -0.036 7.979 -0.9090 0.0061 1.1090 +10023TIP3 OH252627 4.602 1.816 9.063 0.3973 -0.2690 0.4664 +10023TIP3 H152628 4.571 1.745 9.118 -2.3620 0.6032 0.2069 +10023TIP3 H252629 4.565 1.797 8.976 1.4796 0.3387 -0.1487 +10024TIP3 OH252630 1.619 4.418 1.813 -0.0305 -0.0408 -0.5056 +10024TIP3 H152631 1.670 4.449 1.888 1.8609 -0.7886 -1.4368 +10024TIP3 H252632 1.664 4.454 1.737 -1.9839 0.8002 -1.3323 +10025TIP3 OH252633 5.760 2.928 1.771 0.2122 0.0563 -0.2686 +10025TIP3 H152634 5.853 2.927 1.793 0.3287 -0.3523 -0.7749 +10025TIP3 H252635 5.737 3.021 1.767 0.7746 0.1713 -0.8660 +10026TIP3 OH252636 5.384 4.275 8.221 0.2811 -0.1302 0.0525 +10026TIP3 H152637 5.389 4.284 8.316 -0.3942 1.2220 -0.0081 +10026TIP3 H252638 5.404 4.362 8.188 2.1907 -0.9696 -1.1365 +10027TIP3 OH252639 6.664 4.583 8.183 -0.3542 -0.5328 -0.1509 +10027TIP3 H152640 6.721 4.518 8.142 1.0365 -0.0366 0.9019 +10027TIP3 H252641 6.699 4.593 8.271 -0.3542 1.8149 -0.3485 +10028TIP3 OH252642 4.474 6.544 0.231 0.2341 0.0181 0.5107 +10028TIP3 H152643 4.486 6.501 0.146 -0.7037 -0.4005 0.5774 +10028TIP3 H252644 4.468 6.472 0.293 0.7897 0.3203 0.9254 +10029TIP3 OH252645 5.011 4.319 9.752 -0.4165 0.6225 -0.0819 +10029TIP3 H152646 4.937 4.260 9.736 0.2169 -0.1628 -0.1739 +10029TIP3 H252647 5.023 4.318 9.847 2.0273 -2.5220 -0.2694 +10030TIP3 OH252648 1.144 6.076 6.857 0.3620 0.0788 0.0063 +10030TIP3 H152649 1.240 6.078 6.859 0.3958 -0.1453 -0.9196 +10030TIP3 H252650 1.120 6.138 6.789 -0.2945 2.3388 2.1477 +10031TIP3 OH252651 4.986 6.729 8.720 0.1841 -0.2623 -0.2354 +10031TIP3 H152652 4.991 6.634 8.724 0.8219 -0.1766 1.3315 +10031TIP3 H252653 4.984 6.748 8.626 1.1866 -1.7623 -0.6018 +10032TIP3 OH252654 1.807 5.889 1.104 -0.2555 0.0365 0.4032 +10032TIP3 H152655 1.845 5.928 1.182 -0.7143 0.0104 0.6453 +10032TIP3 H252656 1.881 5.848 1.059 0.2899 1.4826 -0.0476 +10033TIP3 OH252657 5.773 7.389 3.165 0.1520 -0.1648 0.0069 +10033TIP3 H152658 5.706 7.421 3.225 0.0580 0.2191 -0.3013 +10033TIP3 H252659 5.813 7.314 3.211 -1.5084 -1.3666 -0.4186 +10034TIP3 OH252660 2.950 4.207 9.275 0.5533 0.0251 -0.5132 +10034TIP3 H152661 2.874 4.261 9.292 -0.3744 -0.9684 -1.3424 +10034TIP3 H252662 3.022 4.251 9.319 -0.4262 1.1926 -0.0486 +10035TIP3 OH252663 5.002 3.146 2.884 -0.0327 -0.1250 0.5760 +10035TIP3 H152664 4.926 3.166 2.830 -1.4058 -0.9344 2.1158 +10035TIP3 H252665 5.071 3.202 2.850 -1.2063 0.3808 -1.0980 +10036TIP3 OH252666 5.570 3.250 9.898 0.2148 -0.1189 0.2173 +10036TIP3 H152667 5.500 3.247 9.832 -0.5580 0.7259 0.9763 +10036TIP3 H252668 5.648 3.276 9.849 -1.2395 5.4973 0.2056 +10037TIP3 OH252669 3.844 4.130 7.156 0.1852 -0.3179 0.8058 +10037TIP3 H152670 3.760 4.127 7.202 0.0708 2.1770 0.8911 +10037TIP3 H252671 3.822 4.166 7.070 1.0806 -0.2280 0.6120 +10038TIP3 OH252672 0.976 1.018 1.310 -0.1841 -0.0307 0.0200 +10038TIP3 H152673 1.001 1.067 1.232 -0.8650 -0.3381 -0.4033 +10038TIP3 H252674 0.968 0.927 1.281 -1.9462 0.0758 0.0655 +10039TIP3 OH252675 5.435 7.116 0.817 -0.5046 0.3712 0.3400 +10039TIP3 H152676 5.449 7.153 0.730 -0.4584 -0.9335 -0.2359 +10039TIP3 H252677 5.407 7.026 0.800 -0.6376 0.1424 1.6792 +10040TIP3 OH252678 1.599 6.952 0.796 -0.4713 0.0099 0.2703 +10040TIP3 H152679 1.685 6.916 0.817 -0.0264 0.6560 -0.3798 +10040TIP3 H252680 1.541 6.917 0.864 0.6938 1.1639 1.9350 +10041TIP3 OH252681 7.002 3.480 8.831 -0.0145 0.7594 -0.3747 +10041TIP3 H152682 7.096 3.461 8.838 -0.2257 0.1507 1.7133 +10041TIP3 H252683 6.960 3.395 8.848 -0.9452 1.0609 -1.1324 +10042TIP3 OH252684 0.137 1.942 7.765 0.2965 -0.3791 -0.0333 +10042TIP3 H152685 0.233 1.941 7.768 0.3007 -0.3918 -0.1653 +10042TIP3 H252686 0.113 1.849 7.759 0.3074 -0.3311 -0.9474 +10043TIP3 OH252687 5.659 3.357 9.365 -0.1979 -0.1343 1.0190 +10043TIP3 H152688 5.572 3.396 9.370 0.2395 0.7933 1.8976 +10043TIP3 H252689 5.690 3.357 9.456 0.7912 -0.2544 0.6929 +10044TIP3 OH252690 2.973 3.447 3.004 -0.1882 -0.2512 0.3206 +10044TIP3 H152691 2.964 3.391 3.081 1.5758 -1.1053 -0.0571 +10044TIP3 H252692 3.043 3.407 2.953 -0.1614 1.2579 -0.8945 +10045TIP3 OH252693 5.045 4.734 7.698 0.6023 0.1242 -0.2176 +10045TIP3 H152694 5.008 4.731 7.610 1.2457 0.4990 -0.5028 +10045TIP3 H252695 5.029 4.646 7.734 0.0693 0.0670 -0.5917 +10046TIP3 OH252696 2.536 5.663 2.395 -0.1738 -0.1705 -0.2569 +10046TIP3 H152697 2.571 5.581 2.360 -0.8816 -0.5350 -0.1292 +10046TIP3 H252698 2.564 5.662 2.487 0.0020 -0.1664 -0.3101 +10047TIP3 OH252699 4.917 2.640 0.256 -0.1794 -0.5301 -0.5229 +10047TIP3 H152700 4.951 2.730 0.249 -0.3528 -0.5036 -1.0888 +10047TIP3 H252701 4.956 2.606 0.336 1.2394 -0.5094 -1.1662 +10048TIP3 OH252702 2.819 2.603 9.310 0.3240 0.5116 -0.6568 +10048TIP3 H152703 2.910 2.608 9.280 0.7564 0.6037 0.6102 +10048TIP3 H252704 2.826 2.575 9.401 -0.9808 -0.5692 -0.8674 +10049TIP3 OH252705 6.713 5.155 9.357 -0.5017 -0.1403 -0.5477 +10049TIP3 H152706 6.726 5.176 9.265 0.1712 -0.1627 -0.4679 +10049TIP3 H252707 6.784 5.201 9.402 1.0137 -2.4416 -0.3609 +10050TIP3 OH252708 7.483 1.269 2.903 0.3400 -0.0902 0.3062 +10050TIP3 H152709 7.447 1.279 2.991 0.1465 0.0761 0.2087 +10050TIP3 H252710 7.553 1.334 2.898 0.8526 -0.6151 0.5990 +10051TIP3 OH252711 6.061 1.433 0.125 0.0980 0.1898 -0.1007 +10051TIP3 H152712 5.966 1.437 0.122 0.0939 -0.5257 -1.4835 +10051TIP3 H252713 6.088 1.429 0.033 1.5163 1.3772 0.2144 +10052TIP3 OH252714 1.886 0.095 1.818 0.7209 -0.3805 -0.9188 +10052TIP3 H152715 1.880 0.038 1.742 -1.0283 0.6583 -1.6152 +10052TIP3 H252716 1.797 0.129 1.830 1.0649 -0.0704 1.2568 +10053TIP3 OH252717 1.784 2.667 1.897 -0.4440 -0.1303 0.2368 +10053TIP3 H152718 1.722 2.740 1.897 -0.8433 -0.4551 1.4565 +10053TIP3 H252719 1.744 2.601 1.953 0.1843 -1.0680 -0.3859 +10054TIP3 OH252720 7.495 2.673 9.565 -0.6647 0.5621 -0.9565 +10054TIP3 H152721 7.490 2.739 9.495 -1.4455 0.5804 -0.8896 +10054TIP3 H252722 7.587 2.676 9.593 -0.3547 0.6119 -1.9167 +10055TIP3 OH252723 2.414 4.455 7.634 0.1303 -0.1137 0.4025 +10055TIP3 H152724 2.352 4.404 7.581 0.2531 0.5130 -0.3536 +10055TIP3 H252725 2.392 4.546 7.616 1.6724 0.1335 -0.3785 +10056TIP3 OH252726 6.119 7.297 1.053 -0.3346 -0.1424 -0.0458 +10056TIP3 H152727 6.136 7.324 0.962 -0.8713 -1.5566 -0.5875 +10056TIP3 H252728 6.199 7.253 1.080 -0.8327 -1.3511 -0.4839 +10057TIP3 OH252729 5.918 6.345 2.345 0.8276 0.1217 0.5288 +10057TIP3 H152730 5.854 6.283 2.309 0.6624 1.4415 -1.5757 +10057TIP3 H252731 5.903 6.341 2.440 0.0297 -2.1572 0.3755 +10058TIP3 OH252732 5.722 1.537 0.629 -0.3395 -0.3676 -0.0670 +10058TIP3 H152733 5.691 1.450 0.604 0.6496 -0.3340 -1.5640 +10058TIP3 H252734 5.715 1.589 0.548 -0.3890 0.7952 0.6592 +10059TIP3 OH252735 7.079 6.344 1.870 -0.2406 -0.2513 -0.2032 +10059TIP3 H152736 7.041 6.431 1.868 0.2442 0.1586 3.0482 +10059TIP3 H252737 7.016 6.291 1.919 0.5672 -1.0943 -0.0445 +10060TIP3 OH252738 0.112 0.416 2.415 -0.2889 -0.2441 0.2632 +10060TIP3 H152739 0.157 0.456 2.490 -1.2321 -0.0209 0.7247 +10060TIP3 H252740 0.171 0.430 2.341 0.6589 -0.4546 0.9518 +10061TIP3 OH252741 4.124 0.004 7.450 -0.4162 0.5734 0.1524 +10061TIP3 H152742 4.102 -0.059 7.381 -0.5535 1.7780 -0.9269 +10061TIP3 H252743 4.055 0.070 7.445 0.5969 1.6644 0.1782 +10062TIP3 OH252744 3.699 0.515 9.180 0.3417 -0.0059 -0.2454 +10062TIP3 H152745 3.773 0.570 9.155 1.3559 -0.5620 1.3279 +10062TIP3 H252746 3.734 0.426 9.178 0.4758 -0.1292 2.6481 +10063TIP3 OH252747 4.925 1.305 0.525 0.1864 -0.3580 -0.0125 +10063TIP3 H152748 4.991 1.319 0.593 -1.3568 0.4120 1.4103 +10063TIP3 H252749 4.931 1.383 0.470 0.5644 -0.3557 0.0301 +10064TIP3 OH252750 3.387 4.495 8.901 0.5606 0.4581 -0.0523 +10064TIP3 H152751 3.363 4.424 8.961 0.1764 1.0116 0.4560 +10064TIP3 H252752 3.304 4.530 8.872 0.7503 0.4083 -0.6631 +10065TIP3 OH252753 1.128 0.719 9.634 -0.2082 0.0319 -0.0261 +10065TIP3 H152754 1.129 0.626 9.655 3.0249 0.3602 1.8737 +10065TIP3 H252755 1.035 0.740 9.624 -1.0079 -3.4994 -1.4191 +10066TIP3 OH252756 1.254 0.976 3.102 -0.2246 0.5873 0.0534 +10066TIP3 H152757 1.298 1.059 3.086 1.3872 -0.5778 -2.0798 +10066TIP3 H252758 1.162 1.000 3.116 -0.2306 2.6256 -2.6313 +10067TIP3 OH252759 1.271 6.875 0.009 0.1356 -0.3881 -0.4127 +10067TIP3 H152760 1.353 6.833 0.032 1.1037 1.8233 0.4892 +10067TIP3 H252761 1.214 6.859 0.085 -0.0437 -1.3613 -0.7499 +10068TIP3 OH252762 5.469 7.316 8.803 0.6490 -0.4182 -0.8899 +10068TIP3 H152763 5.557 7.347 8.777 1.4835 -0.7161 1.3798 +10068TIP3 H252764 5.476 7.221 8.802 0.8103 -0.4446 0.6135 +10069TIP3 OH252765 0.147 6.704 1.646 -0.4408 0.3150 -0.6018 +10069TIP3 H152766 0.214 6.637 1.629 -1.0675 -0.6828 0.6384 +10069TIP3 H252767 0.193 6.769 1.699 -0.6973 -1.0272 1.4072 +10070TIP3 OH252768 1.284 3.784 7.438 -0.1033 0.0002 0.2153 +10070TIP3 H152769 1.240 3.765 7.355 1.4083 -0.2505 -0.5655 +10070TIP3 H252770 1.229 3.743 7.504 0.0071 -2.1343 -0.9053 +10071TIP3 OH252771 7.180 7.272 7.355 -0.2894 0.2409 -1.0884 +10071TIP3 H152772 7.198 7.237 7.268 -1.9229 0.3775 -1.5197 +10071TIP3 H252773 7.226 7.356 7.358 0.1265 0.0358 -1.6522 +10072TIP3 OH252774 3.630 2.185 0.441 -0.5700 -0.3271 -0.1642 +10072TIP3 H152775 3.644 2.245 0.514 -1.2931 -1.4233 0.9253 +10072TIP3 H252776 3.716 2.144 0.427 -0.0771 0.9091 -0.9067 +10073TIP3 OH252777 1.366 3.717 8.641 -0.1427 0.5971 -0.2143 +10073TIP3 H152778 1.350 3.796 8.693 2.3394 0.7626 0.4052 +10073TIP3 H252779 1.411 3.749 8.563 0.8440 -0.1873 0.0195 +10074TIP3 OH252780 2.588 4.402 2.115 0.6120 0.0467 0.0326 +10074TIP3 H152781 2.552 4.334 2.057 -0.4331 0.5911 0.0257 +10074TIP3 H252782 2.660 4.358 2.161 0.8575 -0.6653 -0.9861 +10075TIP3 OH252783 7.531 1.086 0.469 -0.5378 -0.3078 -0.4487 +10075TIP3 H152784 7.567 1.167 0.432 -0.8207 0.8542 1.6815 +10075TIP3 H252785 7.607 1.030 0.482 0.3000 1.2098 1.7846 +10076TIP3 OH252786 2.984 3.303 1.447 -0.7067 0.1792 0.5519 +10076TIP3 H152787 2.938 3.346 1.520 0.5434 0.0613 1.4378 +10076TIP3 H252788 2.989 3.211 1.473 2.3246 0.5917 1.7832 +10077TIP3 OH252789 2.424 0.866 9.549 -0.1912 0.0829 -0.1980 +10077TIP3 H152790 2.502 0.821 9.582 -0.4257 1.1201 1.8798 +10077TIP3 H252791 2.357 0.798 9.545 -0.3211 0.0236 2.1075 +10078TIP3 OH252792 0.208 0.588 9.046 -0.4584 0.3700 -0.7873 +10078TIP3 H152793 0.159 0.518 9.003 0.1836 0.5957 -1.9150 +10078TIP3 H252794 0.165 0.669 9.016 0.5213 0.5669 -1.7338 +10079TIP3 OH252795 7.159 5.904 8.397 0.0132 0.3602 -0.0614 +10079TIP3 H152796 7.209 5.905 8.316 0.7852 -0.5870 0.3840 +10079TIP3 H252797 7.070 5.929 8.370 0.1318 -0.4314 -1.2863 +10080TIP3 OH252798 5.123 2.796 1.559 -0.6196 -0.7922 -0.3668 +10080TIP3 H152799 5.078 2.714 1.540 -0.1592 -0.9409 -0.8517 +10080TIP3 H252800 5.193 2.771 1.619 -2.6046 -0.1874 2.3470 +10081TIP3 OH252801 2.090 3.925 8.511 0.2039 0.2110 0.6203 +10081TIP3 H152802 2.117 3.909 8.602 0.4128 -2.1053 0.2165 +10081TIP3 H252803 2.152 3.874 8.459 -1.2231 -0.2561 -0.6851 +10082TIP3 OH252804 2.060 5.882 0.401 -0.0082 0.0005 0.1827 +10082TIP3 H152805 2.083 5.957 0.347 -0.0466 -0.1830 -0.0920 +10082TIP3 H252806 1.965 5.880 0.401 -0.1326 1.7758 2.7199 +10083TIP3 OH252807 2.828 4.215 6.482 0.2985 0.0794 0.3897 +10083TIP3 H152808 2.901 4.198 6.541 -0.7386 -0.0315 1.6839 +10083TIP3 H252809 2.788 4.129 6.467 0.1798 0.1964 0.0135 +10084TIP3 OH252810 0.150 6.049 7.845 0.0019 -0.1837 0.0254 +10084TIP3 H152811 0.089 6.040 7.772 0.1732 -0.4162 -0.0898 +10084TIP3 H252812 0.095 6.064 7.922 -0.1721 0.2470 -0.1795 +10085TIP3 OH252813 6.750 4.713 0.118 0.1740 -0.5429 0.1682 +10085TIP3 H152814 6.791 4.752 0.041 0.9329 2.3536 1.9081 +10085TIP3 H252815 6.657 4.709 0.096 0.5930 -1.9215 -1.6775 +10086TIP3 OH252816 2.349 3.452 8.934 0.1660 0.6124 0.4520 +10086TIP3 H152817 2.320 3.539 8.961 -0.6670 0.1735 1.0163 +10086TIP3 H252818 2.273 3.396 8.949 0.5652 -0.1449 -0.2790 +10087TIP3 OH252819 1.536 1.260 9.407 -0.2558 -0.2587 -0.0690 +10087TIP3 H152820 1.452 1.302 9.428 0.3840 0.0665 2.1522 +10087TIP3 H252821 1.511 1.177 9.365 -1.8482 -1.0941 2.2739 +10088TIP3 OH252822 4.271 7.526 9.315 -0.3828 -0.1812 -0.6573 +10088TIP3 H152823 4.229 7.551 9.397 -0.9080 1.0904 -1.2799 +10088TIP3 H252824 4.364 7.544 9.329 -0.5146 0.3660 -0.4462 +10089TIP3 OH252825 0.449 0.334 1.243 -0.5625 0.4742 -1.2223 +10089TIP3 H152826 0.390 0.263 1.216 2.6154 -2.4991 -1.1069 +10089TIP3 H252827 0.408 0.371 1.321 -2.7293 -0.7286 -1.6948 +10090TIP3 OH252828 2.688 0.744 9.582 -0.1729 -0.0268 0.8135 +10090TIP3 H152829 2.692 0.656 9.545 0.5740 0.6346 -0.7301 +10090TIP3 H252830 2.771 0.784 9.560 -0.0940 0.7629 2.3749 +10091TIP3 OH252831 4.401 2.044 9.914 0.0706 0.1893 0.0158 +10091TIP3 H152832 4.425 2.058 9.823 1.4729 -2.0341 -0.0303 +10091TIP3 H252833 4.377 2.131 9.946 0.8711 1.2531 -2.0828 +10092TIP3 OH252834 2.770 7.357 8.743 0.2131 -0.0328 -0.0609 +10092TIP3 H152835 2.772 7.288 8.809 0.0665 0.3863 0.3827 +10092TIP3 H252836 2.855 7.400 8.751 0.4738 -0.4276 -0.6282 +10093TIP3 OH252837 1.170 6.004 7.556 -0.3944 0.0025 -0.1938 +10093TIP3 H152838 1.075 6.000 7.564 -0.3153 0.1835 1.2724 +10093TIP3 H252839 1.197 6.064 7.626 0.7051 1.0982 -1.5001 +10094TIP3 OH252840 6.365 2.004 8.285 0.0222 0.6628 -0.5414 +10094TIP3 H152841 6.408 1.920 8.266 -0.1209 0.6267 -0.7094 +10094TIP3 H252842 6.392 2.062 8.214 -0.4898 0.5358 -0.8464 +10095TIP3 OH252843 4.181 4.234 9.975 -0.0543 0.0037 -0.9003 +10095TIP3 H152844 4.193 4.321 10.013 0.1004 -0.0237 -0.8859 +10095TIP3 H252845 4.223 4.174 10.037 1.8867 0.1298 -1.9956 +10096TIP3 OH252846 5.438 3.675 0.995 0.3064 0.2190 -0.1183 +10096TIP3 H152847 5.395 3.596 1.028 1.5010 -2.3053 -3.8866 +10096TIP3 H252848 5.400 3.687 0.907 2.9469 1.4672 -1.1831 +10097TIP3 OH252849 2.482 3.966 2.211 0.1345 0.4045 0.3823 +10097TIP3 H152850 2.452 4.039 2.157 -2.1454 0.1799 1.2243 +10097TIP3 H252851 2.525 3.906 2.151 -0.6090 1.0615 -0.8292 +10098TIP3 OH252852 5.287 3.296 9.569 0.0483 -0.1846 -0.0417 +10098TIP3 H152853 5.276 3.213 9.522 0.4447 -0.1218 -0.2468 +10098TIP3 H252854 5.347 3.347 9.515 1.2743 -0.4798 0.9833 +10099TIP3 OH252855 3.062 4.322 0.498 0.2713 0.2492 0.3705 +10099TIP3 H152856 3.146 4.301 0.457 -0.0420 0.2511 -0.2944 +10099TIP3 H252857 2.998 4.314 0.427 -0.5819 -1.6395 1.2589 +10100TIP3 OH252858 4.080 1.680 2.080 0.4401 -0.1894 -0.1020 +10100TIP3 H152859 4.032 1.678 2.162 1.6241 4.8256 1.0779 +10100TIP3 H252860 4.170 1.659 2.104 0.8137 1.4131 -0.0111 +10101TIP3 OH252861 1.867 1.889 8.732 0.2918 -0.2071 -0.3403 +10101TIP3 H152862 1.868 1.876 8.637 -2.9095 -2.1413 -0.2367 +10101TIP3 H252863 1.851 1.801 8.768 -1.3061 0.8767 1.7969 +10102TIP3 OH252864 0.342 1.146 7.405 0.6300 -0.1403 -0.1278 +10102TIP3 H152865 0.251 1.139 7.377 0.2444 -0.9581 1.2751 +10102TIP3 H252866 0.389 1.172 7.325 -0.0935 -4.1301 -2.1017 +10103TIP3 OH252867 0.411 3.330 7.795 0.1221 -0.1362 -0.1838 +10103TIP3 H152868 0.505 3.332 7.775 -0.4811 2.8693 -3.7330 +10103TIP3 H252869 0.396 3.406 7.851 -0.2228 -0.8593 0.7499 +10104TIP3 OH252870 6.822 7.264 1.902 0.0593 0.4452 -0.3757 +10104TIP3 H152871 6.867 7.221 1.974 0.8189 -0.3417 -1.2873 +10104TIP3 H252872 6.783 7.342 1.940 0.5977 0.1344 0.8356 +10105TIP3 OH252873 5.560 3.686 9.102 0.0761 -1.0827 0.0389 +10105TIP3 H152874 5.637 3.629 9.104 0.4790 -0.6403 -1.4572 +10105TIP3 H252875 5.593 3.769 9.067 -0.2276 0.5373 3.1704 +10106TIP3 OH252876 2.135 0.758 10.050 -0.1386 0.6781 0.2902 +10106TIP3 H152877 2.109 0.753 9.958 1.1603 -0.8833 -0.0458 +10106TIP3 H252878 2.205 0.824 10.051 2.3932 -1.7759 -0.6098 +10107TIP3 OH252879 5.995 2.223 8.527 -0.0794 -0.2982 -0.2839 +10107TIP3 H152880 5.944 2.159 8.478 -0.0763 -0.0182 -0.6613 +10107TIP3 H252881 6.086 2.197 8.512 -0.1047 -1.6497 1.5454 +10108TIP3 OH252882 5.639 7.433 0.866 -0.2095 -0.9954 0.2553 +10108TIP3 H152883 5.626 7.527 0.867 -0.9595 -1.0910 1.0648 +10108TIP3 H252884 5.550 7.396 0.866 0.0264 -1.6854 1.9400 +10109TIP3 OH252885 3.062 1.169 2.362 0.3420 0.2054 0.0062 +10109TIP3 H152886 3.064 1.176 2.457 1.7571 -1.4545 0.1535 +10109TIP3 H252887 3.117 1.092 2.342 0.2984 0.6608 -2.1550 +10110TIP3 OH252888 4.064 5.702 8.783 -0.5947 -0.1251 0.3830 +10110TIP3 H152889 4.041 5.704 8.690 1.0302 0.0146 -0.0390 +10110TIP3 H252890 4.009 5.633 8.820 -0.5391 -0.8920 -0.8943 +10111TIP3 OH252891 5.043 5.155 9.997 -0.4603 0.0628 -0.5126 +10111TIP3 H152892 5.130 5.183 9.971 1.2172 -1.9574 2.4098 +10111TIP3 H252893 5.010 5.225 10.052 0.8130 -0.5908 1.1468 +10112TIP3 OH252894 2.449 2.648 9.084 -0.3705 -0.1846 0.3592 +10112TIP3 H152895 2.420 2.563 9.117 0.0183 -0.3584 0.2583 +10112TIP3 H252896 2.509 2.680 9.151 1.4877 -1.1465 -0.7689 +10113TIP3 OH252897 5.995 3.755 8.143 0.1559 0.1171 0.1353 +10113TIP3 H152898 5.964 3.738 8.054 -0.5770 1.5540 0.0873 +10113TIP3 H252899 6.005 3.668 8.181 -0.8766 -0.4940 -0.8955 +10114TIP3 OH252900 3.644 6.731 7.236 0.7059 0.1009 -0.1868 +10114TIP3 H152901 3.644 6.637 7.218 1.3473 -0.0390 0.4994 +10114TIP3 H252902 3.730 6.761 7.205 1.4335 0.0364 1.6751 +10115TIP3 OH252903 2.345 7.447 6.922 0.1536 -0.4927 0.3170 +10115TIP3 H152904 2.382 7.505 6.989 -2.1516 1.5767 -0.0463 +10115TIP3 H252905 2.415 7.440 6.856 0.8995 1.0712 0.8770 +10116TIP3 OH252906 6.558 4.720 2.092 -0.0011 0.4611 0.3253 +10116TIP3 H152907 6.533 4.729 2.184 1.0287 -0.3985 0.7177 +10116TIP3 H252908 6.476 4.725 2.044 -0.8305 -1.2219 1.4673 +10117TIP3 OH252909 2.691 3.728 2.700 0.2605 -0.1893 -0.1242 +10117TIP3 H152910 2.727 3.644 2.731 2.0688 0.5411 -0.1261 +10117TIP3 H252911 2.729 3.739 2.613 3.5054 2.5174 1.4184 +10118TIP3 OH252912 4.170 2.904 6.720 -0.2395 0.5249 0.1150 +10118TIP3 H152913 4.148 2.826 6.668 -0.2677 1.4577 -1.3247 +10118TIP3 H252914 4.262 2.892 6.744 -0.1183 0.2439 -0.4727 +10119TIP3 OH252915 3.019 6.619 10.097 -0.2239 0.5619 0.4579 +10119TIP3 H152916 2.932 6.632 10.060 -0.6621 -0.7510 0.9717 +10119TIP3 H252917 3.030 6.524 10.102 2.0836 0.6146 -1.5034 +10120TIP3 OH252918 3.292 2.237 8.953 -0.0118 0.0782 0.0455 +10120TIP3 H152919 3.224 2.210 9.015 -0.0926 1.9620 0.8475 +10120TIP3 H252920 3.244 2.278 8.881 0.0782 -2.1346 -1.3780 +10121TIP3 OH252921 0.191 5.132 0.394 0.3092 0.3485 0.1877 +10121TIP3 H152922 0.134 5.208 0.379 0.8707 0.6728 -0.3556 +10121TIP3 H252923 0.140 5.075 0.452 -0.0792 1.1882 0.6990 +10122TIP3 OH252924 2.180 5.608 8.485 0.1647 -0.5624 0.2111 +10122TIP3 H152925 2.173 5.593 8.391 -1.0921 0.6323 0.0879 +10122TIP3 H252926 2.248 5.675 8.494 -1.6135 1.3638 -0.1094 +10123TIP3 OH252927 7.499 5.991 10.085 -0.1951 -0.3458 0.4114 +10123TIP3 H152928 7.514 6.085 10.090 -2.2179 0.1829 -1.6727 +10123TIP3 H252929 7.584 5.954 10.063 -0.1165 1.5256 -3.0829 +10124TIP3 OH252930 2.332 4.398 1.541 0.2710 0.0673 0.2190 +10124TIP3 H152931 2.325 4.415 1.635 2.0813 -0.7596 0.5508 +10124TIP3 H252932 2.255 4.343 1.521 0.5237 -0.7953 1.4958 +10125TIP3 OH252933 0.289 3.758 7.002 -0.1664 0.1799 0.2289 +10125TIP3 H152934 0.355 3.784 7.067 0.0730 -0.5043 0.2635 +10125TIP3 H252935 0.210 3.742 7.054 0.1614 -0.8622 0.4252 +10126TIP3 OH252936 6.510 3.272 10.003 -0.0529 0.5920 -0.1536 +10126TIP3 H152937 6.482 3.288 9.913 0.0051 0.2802 -0.2294 +10126TIP3 H252938 6.471 3.343 10.053 -1.2850 -0.0157 -0.2073 +10127TIP3 OH252939 0.387 3.092 9.544 -0.1223 0.6779 0.3290 +10127TIP3 H152940 0.420 3.175 9.509 -0.6424 0.9961 0.5870 +10127TIP3 H252941 0.366 3.110 9.635 0.5865 0.0238 0.6295 +10128TIP3 OH252942 1.402 7.099 9.628 0.6805 0.0924 -0.0385 +10128TIP3 H152943 1.370 7.035 9.691 -1.1151 -0.7313 -1.6866 +10128TIP3 H252944 1.491 7.119 9.657 0.1552 -0.7176 2.3363 +10129TIP3 OH252945 3.418 4.747 1.861 0.6503 -0.2843 -0.1380 +10129TIP3 H152946 3.458 4.802 1.928 2.4002 -0.2032 -1.2051 +10129TIP3 H252947 3.366 4.683 1.911 -1.8334 2.4682 1.1397 +10130TIP3 OH252948 1.025 4.910 1.724 0.3571 0.6379 -0.1648 +10130TIP3 H152949 1.058 4.821 1.716 -2.1070 -0.2679 -1.0818 +10130TIP3 H252950 1.072 4.947 1.799 0.9134 -1.6629 0.6858 +10131TIP3 OH252951 0.842 4.112 9.114 -0.1581 -0.0468 0.3390 +10131TIP3 H152952 0.840 4.019 9.136 -0.5394 0.5497 3.1587 +10131TIP3 H252953 0.932 4.129 9.087 -0.5421 -1.5662 -2.2132 +10132TIP3 OH252954 5.469 3.956 8.754 -0.8474 0.7408 -0.2179 +10132TIP3 H152955 5.466 3.951 8.849 1.8504 0.5616 -0.0442 +10132TIP3 H252956 5.496 4.046 8.735 0.5709 0.2511 -0.6697 +10133TIP3 OH252957 6.402 0.677 3.303 -0.4544 0.3944 0.1763 +10133TIP3 H152958 6.329 0.722 3.345 -2.3269 -3.3764 1.3958 +10133TIP3 H252959 6.453 0.642 3.376 1.0554 0.6459 -0.7181 +10134TIP3 OH252960 4.067 5.329 8.167 -0.6761 0.2136 -0.6569 +10134TIP3 H152961 4.071 5.269 8.092 1.5459 0.8152 -1.1040 +10134TIP3 H252962 4.145 5.308 8.218 -0.2318 2.1824 -0.4432 +10135TIP3 OH252963 4.508 6.576 1.567 -0.4159 0.3033 0.1434 +10135TIP3 H152964 4.525 6.668 1.548 0.4941 0.0399 -0.3143 +10135TIP3 H252965 4.412 6.569 1.568 -0.5479 0.7026 -2.5483 +10136TIP3 OH252966 2.995 1.609 8.233 -0.3836 0.0335 0.5533 +10136TIP3 H152967 3.066 1.648 8.285 -1.1730 0.9217 0.9986 +10136TIP3 H252968 3.022 1.622 8.142 -0.7553 1.9688 0.6672 +10137TIP3 OH252969 5.123 4.168 1.625 -0.1267 -0.0433 0.8183 +10137TIP3 H152970 5.217 4.161 1.605 -0.0574 0.2800 1.0298 +10137TIP3 H252971 5.085 4.088 1.588 0.2641 -0.2768 0.9126 +10138TIP3 OH252972 4.810 6.682 8.411 0.0653 -0.1569 0.4434 +10138TIP3 H152973 4.759 6.744 8.463 1.1545 -0.7123 2.2653 +10138TIP3 H252974 4.899 6.717 8.414 0.1566 -0.2138 -1.0725 +10139TIP3 OH252975 4.925 5.329 2.293 -0.5031 0.1229 0.2651 +10139TIP3 H152976 5.000 5.388 2.303 0.4350 -0.9454 -0.3139 +10139TIP3 H252977 4.852 5.387 2.270 -0.1810 1.3379 2.0838 +10140TIP3 OH252978 5.194 4.404 9.136 -0.7616 -0.2052 -0.0773 +10140TIP3 H152979 5.165 4.317 9.162 -2.1983 0.0814 -0.6216 +10140TIP3 H252980 5.115 4.458 9.141 0.4847 1.5741 2.2811 +10141TIP3 OH252981 6.215 6.759 0.410 -0.4625 -0.4207 0.3676 +10141TIP3 H152982 6.134 6.754 0.359 -0.1732 0.9898 -0.2742 +10141TIP3 H252983 6.248 6.669 0.411 -0.8067 -0.6122 -1.4087 +10142TIP3 OH252984 4.700 0.158 8.569 0.4553 0.3650 0.7483 +10142TIP3 H152985 4.683 0.162 8.475 -0.9643 -0.5321 0.9387 +10142TIP3 H252986 4.770 0.093 8.578 1.1426 1.0158 0.2763 +10143TIP3 OH252987 1.724 0.279 9.490 0.2682 -0.0401 -0.3466 +10143TIP3 H152988 1.740 0.365 9.452 -1.1706 0.4316 0.0732 +10143TIP3 H252989 1.632 0.261 9.471 0.5387 -1.4873 -0.4113 +10144TIP3 OH252990 1.138 4.011 1.350 0.0224 0.3013 0.5248 +10144TIP3 H152991 1.126 3.966 1.434 1.8448 0.7068 1.0604 +10144TIP3 H252992 1.177 4.095 1.373 1.1189 0.1770 -0.7451 +10145TIP3 OH252993 5.192 4.106 2.328 -0.0354 0.3574 0.2297 +10145TIP3 H152994 5.097 4.118 2.324 0.0476 1.1189 0.4155 +10145TIP3 H252995 5.203 4.011 2.335 -0.6534 -0.0666 -3.0344 +10146TIP3 OH252996 0.168 3.653 1.121 0.5243 -0.0740 -0.0252 +10146TIP3 H152997 0.187 3.685 1.033 -0.4030 -0.7985 -0.5052 +10146TIP3 H252998 0.249 3.667 1.170 1.1080 0.1700 -1.0382 +10147TIP3 OH252999 6.780 4.616 3.053 -0.0255 -0.7042 -0.5894 +10147TIP3 H153000 6.875 4.606 3.046 0.0214 -1.8434 1.0115 +10147TIP3 H253001 6.746 4.584 2.969 1.0340 1.1876 -1.8064 +10148TIP3 OH253002 7.426 1.702 0.910 0.0863 0.5359 0.3144 +10148TIP3 H153003 7.453 1.682 1.000 -0.1999 0.3452 0.3607 +10148TIP3 H253004 7.440 1.620 0.862 -2.9813 -0.5171 0.9418 +10149TIP3 OH253005 5.147 1.760 7.806 0.2154 -0.0013 -0.4030 +10149TIP3 H153006 5.084 1.830 7.824 -1.3948 -1.3459 -0.5168 +10149TIP3 H253007 5.163 1.766 7.712 1.3555 1.2038 -0.1484 +10150TIP3 OH253008 3.389 2.487 1.613 0.0268 0.3767 0.0341 +10150TIP3 H153009 3.407 2.512 1.703 -0.5123 0.1881 0.1923 +10150TIP3 H253010 3.363 2.395 1.618 0.3088 0.2714 -0.3518 +10151TIP3 OH253011 2.290 7.272 7.174 0.3436 0.6695 -0.1520 +10151TIP3 H153012 2.292 7.300 7.266 -0.7472 -0.5892 0.2805 +10151TIP3 H253013 2.382 7.277 7.146 0.7194 0.9235 1.0393 +10152TIP3 OH253014 1.361 4.785 8.631 -0.1266 0.1239 0.4795 +10152TIP3 H153015 1.450 4.755 8.649 0.0163 -0.1682 -0.6473 +10152TIP3 H253016 1.369 4.837 8.552 -1.2892 -1.8328 -1.0240 +10153TIP3 OH253017 2.011 2.170 0.639 0.5220 -0.7237 0.5779 +10153TIP3 H153018 2.016 2.112 0.563 1.5527 -1.6345 1.3107 +10153TIP3 H253019 2.076 2.136 0.700 0.5479 0.6986 1.3969 +10154TIP3 OH253020 0.734 4.644 2.193 0.4065 -0.1017 -0.3466 +10154TIP3 H153021 0.826 4.627 2.215 0.4282 1.0999 0.6193 +10154TIP3 H253022 0.737 4.692 2.111 0.8980 2.4814 1.0522 +10155TIP3 OH253023 1.082 2.865 7.359 -0.1877 -0.3922 -0.3948 +10155TIP3 H153024 1.097 2.952 7.322 -0.4138 0.4743 1.4793 +10155TIP3 H253025 0.995 2.840 7.327 0.1722 -0.2776 -1.5312 +10156TIP3 OH253026 1.850 5.558 9.371 0.0877 0.1073 0.3532 +10156TIP3 H153027 1.901 5.636 9.348 1.1341 -0.1376 1.6999 +10156TIP3 H253028 1.884 5.489 9.314 1.1713 -0.0111 1.1233 +10157TIP3 OH253029 6.531 0.134 0.280 -0.0639 0.1578 0.0810 +10157TIP3 H153030 6.454 0.088 0.247 0.1197 -0.7669 0.9000 +10157TIP3 H253031 6.515 0.141 0.375 -0.0275 1.6652 0.0021 +10158TIP3 OH253032 4.010 6.392 9.669 -0.6711 0.4047 0.3575 +10158TIP3 H153033 4.006 6.345 9.586 -0.3481 2.2061 -0.7310 +10158TIP3 H253034 4.102 6.384 9.696 -0.4328 1.0760 -0.2372 +10159TIP3 OH253035 5.880 3.903 7.657 0.4050 -0.8375 -0.2173 +10159TIP3 H153036 5.815 3.853 7.705 -0.5091 -0.5044 -1.0869 +10159TIP3 H253037 5.919 3.961 7.723 1.7274 -2.8633 0.8808 +10160TIP3 OH253038 1.179 2.428 6.528 -0.0445 0.3101 0.0243 +10160TIP3 H153039 1.146 2.342 6.555 -1.1597 0.1227 -1.7395 +10160TIP3 H253040 1.270 2.411 6.501 -0.1313 -0.2370 0.0543 +10161TIP3 OH253041 2.300 5.514 2.252 -0.2889 -0.0438 0.0050 +10161TIP3 H153042 2.395 5.509 2.254 -0.2306 0.7767 -0.2516 +10161TIP3 H253043 2.272 5.477 2.336 0.3614 1.5619 0.9611 +10162TIP3 OH253044 3.412 1.527 0.832 0.2808 -0.7151 0.0887 +10162TIP3 H153045 3.476 1.456 0.834 0.6682 -0.3738 2.4683 +10162TIP3 H253046 3.351 1.502 0.762 0.4791 -3.3153 0.7336 +10163TIP3 OH253047 0.687 6.811 9.398 0.8767 -0.1001 0.1106 +10163TIP3 H153048 0.718 6.896 9.369 2.1652 -0.5630 0.0744 +10163TIP3 H253049 0.744 6.748 9.354 -0.3784 -1.0149 -0.2649 +10164TIP3 OH253050 4.594 3.420 7.737 0.5768 0.2484 0.2814 +10164TIP3 H153051 4.564 3.489 7.677 1.7678 0.2155 -0.4021 +10164TIP3 H253052 4.539 3.345 7.716 -0.3490 0.8141 0.6293 +10165TIP3 OH253053 5.690 5.094 0.710 0.2552 0.0358 -0.7402 +10165TIP3 H153054 5.595 5.105 0.708 0.1575 -0.3982 0.3618 +10165TIP3 H253055 5.708 5.060 0.798 1.4108 -0.0855 -1.0034 +10166TIP3 OH253056 0.428 5.586 8.500 -0.3309 0.2785 -0.4117 +10166TIP3 H153057 0.414 5.667 8.549 -1.9252 0.3856 -0.9801 +10166TIP3 H253058 0.342 5.545 8.495 0.0989 -0.5524 -1.6867 +10167TIP3 OH253059 1.779 4.054 0.251 -0.1212 0.2744 0.5047 +10167TIP3 H153060 1.756 4.145 0.269 -0.1915 0.5338 -0.8226 +10167TIP3 H253061 1.695 4.012 0.229 0.1471 0.3134 -0.6151 +10168TIP3 OH253062 2.863 6.549 8.496 0.3039 0.3505 -0.6131 +10168TIP3 H153063 2.774 6.523 8.517 -0.0691 1.0193 -1.3041 +10168TIP3 H253064 2.911 6.467 8.485 -0.3021 -0.0116 -0.5473 +10169TIP3 OH253065 0.801 5.951 1.008 0.3749 -0.4645 -0.7757 +10169TIP3 H153066 0.802 5.947 0.912 0.0622 1.3595 -0.8891 +10169TIP3 H253067 0.710 5.932 1.032 0.8351 -2.8817 -0.6654 +10170TIP3 OH253068 1.402 4.657 1.124 -0.1257 -0.1238 0.2576 +10170TIP3 H153069 1.315 4.624 1.102 0.2840 0.1745 -2.0248 +10170TIP3 H253070 1.451 4.578 1.147 -0.7048 -0.4156 0.5327 +10171TIP3 OH253071 3.272 5.881 0.674 -0.5626 -0.1955 -0.0684 +10171TIP3 H153072 3.284 5.961 0.624 0.8018 -1.0124 -1.1222 +10171TIP3 H253073 3.361 5.848 0.689 -0.7999 0.3479 3.5384 +10172TIP3 OH253074 1.993 4.480 8.768 0.1920 -0.0715 0.0236 +10172TIP3 H153075 2.075 4.529 8.765 1.0535 -1.4569 0.3141 +10172TIP3 H253076 2.014 4.400 8.815 -0.7759 -1.4832 -1.8299 +10173TIP3 OH253077 3.941 4.474 0.148 -0.0804 0.1307 0.2791 +10173TIP3 H153078 3.892 4.476 0.065 -1.3948 1.5424 1.0410 +10173TIP3 H253079 3.948 4.381 0.169 -1.5352 -0.1767 -0.4145 +10174TIP3 OH253080 0.285 0.794 7.583 0.0724 -0.0474 -0.6225 +10174TIP3 H153081 0.321 0.855 7.646 0.6546 -0.8118 -0.1950 +10174TIP3 H253082 0.356 0.733 7.565 -0.7434 -1.1324 -0.3401 +10175TIP3 OH253083 6.129 5.552 9.540 -0.3258 0.6331 -0.1364 +10175TIP3 H153084 6.051 5.515 9.498 -0.0260 0.1987 -0.3150 +10175TIP3 H253085 6.195 5.552 9.472 -0.5214 2.2063 -0.3553 +10176TIP3 OH253086 6.637 0.566 2.157 0.0889 0.0868 -0.0300 +10176TIP3 H153087 6.542 0.556 2.145 -0.2158 0.3257 1.8458 +10176TIP3 H253088 6.646 0.650 2.201 1.2804 0.5071 -1.0401 +10177TIP3 OH253089 3.037 3.484 1.131 0.6508 -0.7525 -0.5661 +10177TIP3 H153090 2.964 3.525 1.178 -1.0584 -2.2530 -1.7664 +10177TIP3 H253091 3.100 3.555 1.117 -1.1191 0.9018 -0.5457 +10178TIP3 OH253092 6.016 4.908 8.442 -0.1259 0.1448 -0.2472 +10178TIP3 H153093 6.038 4.829 8.492 0.1525 -0.7705 -1.7645 +10178TIP3 H253094 6.099 4.954 8.433 -0.1927 0.3554 0.2032 +10179TIP3 OH253095 6.123 2.879 0.755 -0.3094 -0.1629 0.4580 +10179TIP3 H153096 6.208 2.856 0.794 -0.0128 0.5302 0.2395 +10179TIP3 H253097 6.097 2.959 0.800 0.4068 1.0872 -1.2294 +10180TIP3 OH253098 3.168 2.268 1.366 0.3796 0.5146 0.2794 +10180TIP3 H153099 3.225 2.204 1.408 -1.8682 -2.0949 -0.3487 +10180TIP3 H253100 3.206 2.281 1.279 1.2754 0.6691 0.6867 +10181TIP3 OH253101 6.220 6.051 0.605 0.5054 -0.3843 -0.3066 +10181TIP3 H153102 6.148 6.062 0.543 0.2435 0.3373 0.1156 +10181TIP3 H253103 6.294 6.097 0.565 0.3994 -0.1104 -0.1862 +10182TIP3 OH253104 4.269 6.410 1.157 -0.1315 0.3271 -0.3330 +10182TIP3 H153105 4.310 6.367 1.233 -1.9108 0.1648 0.5782 +10182TIP3 H253106 4.297 6.357 1.082 -1.1108 -1.6309 0.6054 +10183TIP3 OH253107 2.081 6.268 6.308 0.3663 -0.6099 -0.1739 +10183TIP3 H153108 2.091 6.315 6.225 -1.4215 -0.2076 -0.2017 +10183TIP3 H253109 2.165 6.222 6.320 1.2621 0.6266 -1.3642 +10184TIP3 OH253110 6.430 7.042 9.361 -0.1587 0.3021 0.4379 +10184TIP3 H153111 6.518 7.014 9.387 0.2021 -0.3744 -1.2933 +10184TIP3 H253112 6.382 7.052 9.443 2.0809 2.7528 1.6083 +10185TIP3 OH253113 4.203 6.141 8.553 0.1193 0.1473 -0.4582 +10185TIP3 H153114 4.283 6.095 8.527 0.1942 0.6708 -1.1515 +10185TIP3 H253115 4.132 6.085 8.521 0.1876 -0.5755 0.5966 +10186TIP3 OH253116 5.014 2.253 9.258 -0.3580 0.6301 -0.4455 +10186TIP3 H153117 4.969 2.337 9.270 0.0529 0.6241 1.4971 +10186TIP3 H253118 4.954 2.188 9.294 -0.5653 0.1010 -1.7146 +10187TIP3 OH253119 7.377 4.991 8.189 -0.0904 0.1756 0.6827 +10187TIP3 H153120 7.300 4.977 8.243 -0.6087 -1.9622 -0.4721 +10187TIP3 H253121 7.351 4.962 8.102 1.8922 -0.2996 0.1809 +10188TIP3 OH253122 4.763 1.033 8.434 0.1005 -0.8980 0.3295 +10188TIP3 H153123 4.827 1.068 8.372 -0.9278 -1.0709 -0.8557 +10188TIP3 H253124 4.811 1.028 8.517 1.5320 -0.7655 -0.4596 +10189TIP3 OH253125 0.821 6.370 9.293 0.0744 0.4191 0.0180 +10189TIP3 H153126 0.881 6.319 9.238 1.2430 -0.7618 2.2122 +10189TIP3 H253127 0.872 6.447 9.318 -0.7105 1.3243 -1.0694 +10190TIP3 OH253128 0.437 5.251 0.808 0.0114 -0.0096 -0.6697 +10190TIP3 H153129 0.354 5.203 0.802 1.4427 -2.7955 0.1720 +10190TIP3 H253130 0.492 5.211 0.741 0.9675 1.2084 -0.6335 +10191TIP3 OH253131 0.348 6.365 9.152 -0.0046 0.2275 -0.3316 +10191TIP3 H153132 0.403 6.300 9.195 -0.7157 -0.4584 -0.4282 +10191TIP3 H253133 0.409 6.424 9.108 0.6739 0.0912 0.4243 +10192TIP3 OH253134 3.938 4.318 1.222 0.2845 0.2062 0.4794 +10192TIP3 H153135 4.028 4.347 1.204 0.1029 1.0743 0.8802 +10192TIP3 H253136 3.947 4.227 1.248 0.9824 0.1074 -0.0510 +10193TIP3 OH253137 1.510 4.191 3.341 -0.2804 0.2951 -0.9724 +10193TIP3 H153138 1.564 4.254 3.292 0.0297 -0.2637 -1.3555 +10193TIP3 H253139 1.421 4.204 3.307 -0.0127 -0.3361 -1.9526 +10194TIP3 OH253140 6.296 7.470 0.216 0.0586 0.2286 -0.4200 +10194TIP3 H153141 6.252 7.442 0.297 1.1062 2.7094 1.1280 +10194TIP3 H253142 6.361 7.402 0.199 1.2345 0.5905 2.0811 +10195TIP3 OH253143 7.245 2.245 2.597 -0.2030 0.1755 -0.1250 +10195TIP3 H153144 7.184 2.303 2.643 -0.0514 -0.5961 1.0827 +10195TIP3 H253145 7.304 2.213 2.665 1.3338 0.5938 -1.1947 +10196TIP3 OH253146 6.376 7.184 1.142 0.7446 -0.0968 -0.7614 +10196TIP3 H153147 6.466 7.166 1.169 0.5298 1.3903 1.2014 +10196TIP3 H253148 6.344 7.101 1.106 1.9907 -1.5163 1.2188 +10197TIP3 OH253149 7.318 4.786 1.674 -0.6587 -0.3455 -0.0716 +10197TIP3 H153150 7.260 4.862 1.676 -2.2764 -1.5069 2.8506 +10197TIP3 H253151 7.291 4.733 1.749 0.0493 -4.0846 -2.2193 +10198TIP3 OH253152 4.446 4.010 2.237 0.4969 0.2014 -0.1147 +10198TIP3 H153153 4.387 4.025 2.164 0.4414 0.1250 -0.0852 +10198TIP3 H253154 4.498 3.933 2.211 -0.0559 -0.3095 0.2579 +10199TIP3 OH253155 1.370 0.418 7.337 -0.3754 -0.0023 -0.1743 +10199TIP3 H153156 1.407 0.358 7.272 2.3437 0.1474 1.1192 +10199TIP3 H253157 1.390 0.505 7.303 -0.8428 0.1212 -0.1387 +10200TIP3 OH253158 3.607 0.282 7.442 -0.1949 0.0749 -0.2837 +10200TIP3 H153159 3.622 0.194 7.474 0.8281 0.2403 -0.2915 +10200TIP3 H253160 3.598 0.273 7.347 0.4053 0.0314 -0.3414 +10201TIP3 OH253161 0.050 1.891 1.569 -0.3679 0.1399 0.1173 +10201TIP3 H153162 -0.012 1.819 1.571 -1.4746 1.0386 -0.8090 +10201TIP3 H253163 0.037 1.936 1.653 -1.2428 0.5228 -0.2098 +10202TIP3 OH253164 1.736 5.747 1.630 -0.3027 0.3361 0.7242 +10202TIP3 H153165 1.651 5.728 1.670 -0.5231 -0.0124 0.1051 +10202TIP3 H253166 1.786 5.790 1.700 -0.7336 -0.1030 1.3191 +10203TIP3 OH253167 4.576 5.500 7.198 -0.1136 -0.2978 0.2971 +10203TIP3 H153168 4.537 5.557 7.132 -0.7250 -0.0688 0.8539 +10203TIP3 H253169 4.638 5.445 7.148 1.8199 1.9991 -0.0013 +10204TIP3 OH253170 6.345 4.529 3.550 -0.0149 0.1213 -0.1447 +10204TIP3 H153171 6.437 4.515 3.527 -0.3847 -2.0050 -0.5151 +10204TIP3 H253172 6.310 4.441 3.564 -1.4213 0.9633 2.3433 +10205TIP3 OH253173 6.921 2.763 8.135 0.3379 0.0211 0.5623 +10205TIP3 H153174 6.849 2.708 8.104 -0.9918 0.6458 2.3834 +10205TIP3 H253175 6.969 2.708 8.197 0.5389 0.1103 0.4896 +10206TIP3 OH253176 2.204 2.123 8.141 -0.2638 0.2170 -0.3571 +10206TIP3 H153177 2.139 2.052 8.143 -0.4654 0.4122 0.1617 +10206TIP3 H253178 2.275 2.093 8.198 0.1408 -0.0257 -0.9775 +10207TIP3 OH253179 6.583 0.169 1.363 -0.4429 0.1360 -0.0902 +10207TIP3 H153180 6.565 0.196 1.273 -1.1850 -1.2118 -0.3710 +10207TIP3 H253181 6.678 0.177 1.372 -0.1347 -1.2441 -1.5374 +10208TIP3 OH253182 5.171 5.908 8.873 -0.2885 -0.0966 0.5082 +10208TIP3 H153183 5.213 5.991 8.895 -1.2380 0.3172 0.8087 +10208TIP3 H253184 5.165 5.909 8.777 0.9461 -0.4532 0.4110 +10209TIP3 OH253185 2.587 6.585 6.666 0.2485 -0.3367 -0.5191 +10209TIP3 H153186 2.506 6.534 6.675 -0.4526 0.9578 1.0322 +10209TIP3 H253187 2.606 6.616 6.754 1.9451 0.1639 -1.0194 +10210TIP3 OH253188 5.855 5.327 3.666 0.3850 -0.6300 0.0454 +10210TIP3 H153189 5.781 5.281 3.626 -0.0318 -1.1641 1.3832 +10210TIP3 H253190 5.842 5.419 3.641 0.6677 -1.0446 -1.7976 +10211TIP3 OH253191 7.153 6.663 0.167 0.4398 -0.5727 -0.4387 +10211TIP3 H153192 7.202 6.616 0.235 1.5756 0.3769 -0.5643 +10211TIP3 H253193 7.151 6.603 0.093 0.8964 -0.8584 -0.2259 +10212TIP3 OH253194 0.575 4.361 2.535 0.1043 0.0406 0.3015 +10212TIP3 H153195 0.577 4.426 2.606 -1.5391 -0.5544 0.9386 +10212TIP3 H253196 0.485 4.363 2.503 -0.0039 -1.9654 0.3838 +10213TIP3 OH253197 4.073 4.397 8.751 0.5463 0.5458 0.2209 +10213TIP3 H153198 4.039 4.398 8.840 1.6095 0.0962 0.6518 +10213TIP3 H253199 4.159 4.357 8.759 -0.8886 -3.3554 -1.6073 +10214TIP3 OH253200 4.236 0.187 8.866 -0.1326 0.1803 0.7761 +10214TIP3 H153201 4.221 0.175 8.960 -1.6514 1.0691 0.6772 +10214TIP3 H253202 4.329 0.168 8.854 -0.0257 -0.4564 2.3667 +10215TIP3 OH253203 2.165 3.013 2.534 0.1461 -0.4970 -0.0092 +10215TIP3 H153204 2.101 2.967 2.480 0.9921 -2.5319 0.6275 +10215TIP3 H253205 2.171 2.961 2.614 2.2445 -0.1108 0.1438 +10216TIP3 OH253206 5.507 6.281 7.913 -0.2983 0.0401 0.0358 +10216TIP3 H153207 5.443 6.228 7.864 -1.6928 -1.0166 2.7900 +10216TIP3 H253208 5.590 6.264 7.869 -0.9940 -3.0944 -0.3145 +10217TIP3 OH253209 6.353 2.055 9.174 0.8331 -0.2207 0.9906 +10217TIP3 H153210 6.282 2.056 9.110 1.4503 2.1752 0.2554 +10217TIP3 H253211 6.422 2.004 9.131 0.3931 -0.6242 0.7511 +10218TIP3 OH253212 7.369 1.906 0.571 0.0990 -0.0340 0.3182 +10218TIP3 H153213 7.333 1.899 0.660 -1.6793 0.0092 -0.3570 +10218TIP3 H253214 7.307 1.858 0.516 0.3336 1.2453 -1.1340 +10219TIP3 OH253215 6.322 3.424 8.648 -0.1866 -0.1147 0.3822 +10219TIP3 H153216 6.354 3.494 8.590 0.4504 0.2422 1.1460 +10219TIP3 H253217 6.262 3.374 8.593 1.3540 -0.5558 -0.9873 +10220TIP3 OH253218 0.280 3.947 9.346 -0.0105 0.3165 -0.6311 +10220TIP3 H153219 0.237 4.023 9.387 0.8161 0.1953 0.4987 +10220TIP3 H253220 0.280 3.968 9.253 -2.5561 0.2996 -0.7103 +10221TIP3 OH253221 0.299 2.482 8.151 -0.2354 0.0148 0.6368 +10221TIP3 H153222 0.337 2.444 8.072 -1.1911 -0.6107 0.4523 +10221TIP3 H253223 0.288 2.408 8.210 -2.9368 -0.2475 -0.0492 +10222TIP3 OH253224 3.997 4.876 2.723 0.3418 -0.1168 0.2671 +10222TIP3 H153225 4.066 4.909 2.666 -0.4456 0.8289 -0.1682 +10222TIP3 H253226 4.029 4.891 2.812 1.0964 -0.5736 0.0813 +10223TIP3 OH253227 5.704 1.486 1.421 -0.0182 -0.2117 0.3430 +10223TIP3 H153228 5.632 1.518 1.476 -0.8344 -2.3182 0.6302 +10223TIP3 H253229 5.715 1.395 1.449 2.4232 -0.1070 -0.0857 +10224TIP3 OH253230 6.911 2.266 10.077 0.4498 -0.0506 0.7240 +10224TIP3 H153231 6.817 2.271 10.094 0.5046 1.1591 0.8037 +10224TIP3 H253232 6.942 2.193 10.131 -0.4076 -0.3116 0.8719 +10225TIP3 OH253233 3.604 2.672 9.841 0.2645 0.5482 0.2881 +10225TIP3 H153234 3.577 2.734 9.909 -0.3060 -0.4600 1.0087 +10225TIP3 H253235 3.609 2.725 9.761 1.2248 1.8218 1.1339 +10226TIP3 OH253236 6.150 5.195 7.240 0.0013 -0.3428 -0.2833 +10226TIP3 H153237 6.235 5.212 7.200 1.4395 -1.9903 1.8655 +10226TIP3 H253238 6.148 5.252 7.317 -1.6842 1.0216 -1.2726 +10227TIP3 OH253239 4.220 5.354 0.898 0.0729 -0.0873 0.2689 +10227TIP3 H153240 4.261 5.267 0.904 -0.4467 -0.2623 2.0328 +10227TIP3 H253241 4.161 5.347 0.823 0.9160 -0.8644 -0.3443 +10228TIP3 OH253242 7.432 6.765 2.657 -0.4112 -0.1957 -0.4051 +10228TIP3 H153243 7.391 6.844 2.692 1.3260 0.1538 1.0097 +10228TIP3 H253244 7.516 6.795 2.623 0.7325 -1.5339 1.0910 +10229TIP3 OH253245 0.442 1.975 7.749 -0.2155 0.1162 -0.5511 +10229TIP3 H153246 0.537 1.980 7.764 -0.0898 0.5431 -1.4135 +10229TIP3 H253247 0.416 2.066 7.735 -1.0877 0.2262 1.5007 +10230TIP3 OH253248 6.516 4.706 9.544 -0.3982 -0.3061 0.0822 +10230TIP3 H153249 6.502 4.702 9.638 -0.6435 -0.2705 0.0458 +10230TIP3 H253250 6.430 4.692 9.505 -0.6170 1.3652 -0.1160 +10231TIP3 OH253251 0.557 4.370 8.868 0.1496 -0.0399 0.2231 +10231TIP3 H153252 0.625 4.389 8.933 -0.4196 0.4982 0.6825 +10231TIP3 H253253 0.565 4.440 8.803 0.2174 -0.1334 0.1307 +10232TIP3 OH253254 1.936 0.192 0.681 -0.4900 0.2056 0.0813 +10232TIP3 H153255 2.008 0.190 0.617 -0.5990 1.2710 -0.1065 +10232TIP3 H253256 1.859 0.213 0.629 -0.5863 1.0508 0.5391 +10233TIP3 OH253257 0.381 5.712 0.212 0.2102 0.0330 0.2803 +10233TIP3 H153258 0.412 5.665 0.134 1.4007 0.6990 0.3277 +10233TIP3 H253259 0.325 5.649 0.257 -0.5716 -0.3304 -1.1509 +10234TIP3 OH253260 4.268 5.583 8.461 -0.5107 -0.3255 -0.1927 +10234TIP3 H153261 4.277 5.562 8.368 -1.2809 -0.0522 -0.3321 +10234TIP3 H253262 4.317 5.513 8.505 -0.9901 -1.0455 -0.7624 +10235TIP3 OH253263 5.620 5.549 2.835 -0.5109 -0.3314 0.2228 +10235TIP3 H153264 5.531 5.565 2.867 0.3847 -0.2388 2.9740 +10235TIP3 H253265 5.671 5.623 2.869 0.6565 -0.4284 -1.2227 +10236TIP3 OH253266 7.307 0.685 8.306 -0.0277 0.0930 0.2326 +10236TIP3 H153267 7.218 0.653 8.318 0.5377 -1.4988 0.4845 +10236TIP3 H253268 7.308 0.771 8.347 -1.3300 -0.0631 0.6246 +10237TIP3 OH253269 5.134 6.503 9.340 -0.2809 -0.3199 0.3137 +10237TIP3 H153270 5.108 6.415 9.311 -0.8811 -0.3553 0.9356 +10237TIP3 H253271 5.194 6.534 9.272 -0.5007 -0.9892 -0.1939 +10238TIP3 OH253272 2.568 4.313 1.401 -0.0463 0.1842 -0.0190 +10238TIP3 H153273 2.528 4.229 1.377 -2.2429 1.5611 -1.5735 +10238TIP3 H253274 2.506 4.352 1.463 0.8165 0.7787 0.4970 +10239TIP3 OH253275 4.945 2.527 9.270 -0.7803 -0.3343 -0.2460 +10239TIP3 H153276 4.922 2.573 9.351 1.8246 -2.8941 2.1488 +10239TIP3 H253277 4.990 2.593 9.217 -2.5142 1.3912 0.2920 +10240TIP3 OH253278 2.981 2.926 0.960 0.4376 0.1063 -0.3438 +10240TIP3 H153279 2.885 2.926 0.954 0.3200 -0.2371 1.1473 +10240TIP3 H253280 3.010 2.899 0.873 -0.8534 -0.7194 -0.5530 +10241TIP3 OH253281 1.720 5.307 8.135 -0.2646 -0.9865 -0.3404 +10241TIP3 H153282 1.664 5.248 8.084 0.0612 -1.6649 0.0681 +10241TIP3 H253283 1.809 5.282 8.113 -0.1176 -0.4350 -0.3925 +10242TIP3 OH253284 0.556 2.655 0.124 0.1542 -0.4469 0.4247 +10242TIP3 H153285 0.495 2.721 0.156 -0.8082 -1.0341 -0.1365 +10242TIP3 H253286 0.642 2.695 0.131 -0.3855 0.7435 0.3698 +10243TIP3 OH253287 1.626 6.411 8.812 0.3954 -0.0316 0.0455 +10243TIP3 H153288 1.657 6.321 8.816 2.0500 0.4712 -0.6176 +10243TIP3 H253289 1.686 6.459 8.870 -0.7451 0.5902 0.7556 +10244TIP3 OH253290 0.548 0.348 7.847 0.0120 -0.5406 -0.1445 +10244TIP3 H153291 0.617 0.385 7.791 -0.8936 2.3013 0.4155 +10244TIP3 H253292 0.595 0.317 7.925 0.8650 -0.6470 -0.6853 +10245TIP3 OH253293 5.176 5.961 7.373 0.6424 -0.3570 0.2864 +10245TIP3 H153294 5.216 5.894 7.428 1.5910 -0.7855 -0.8660 +10245TIP3 H253295 5.242 6.030 7.368 0.5178 -0.2724 -0.2103 +10246TIP3 OH253296 6.401 0.209 9.883 -0.2427 -0.5129 0.5197 +10246TIP3 H153297 6.429 0.301 9.883 1.9776 -1.0512 -1.9408 +10246TIP3 H253298 6.437 0.172 9.963 2.8292 -0.1976 -0.6074 +10247TIP3 OH253299 4.900 3.163 0.837 -0.2186 -0.3308 0.0615 +10247TIP3 H153300 4.978 3.206 0.803 1.0388 -1.8444 0.8899 +10247TIP3 H253301 4.889 3.086 0.780 -0.7875 -0.4361 0.3048 +10248TIP3 OH253302 0.357 2.249 0.799 -0.0981 0.2114 0.3264 +10248TIP3 H153303 0.355 2.268 0.705 -0.3400 -0.4500 0.1918 +10248TIP3 H253304 0.279 2.293 0.834 0.4771 1.2155 0.3766 +10249TIP3 OH253305 6.209 6.297 8.758 0.0111 -0.1327 0.0127 +10249TIP3 H153306 6.155 6.286 8.680 -1.1573 1.6931 0.4813 +10249TIP3 H253307 6.195 6.388 8.784 0.3601 -0.6739 2.3579 +10250TIP3 OH253308 4.635 1.873 2.221 0.3804 -0.4066 -0.0895 +10250TIP3 H153309 4.584 1.793 2.210 0.4384 -0.5444 0.5984 +10250TIP3 H253310 4.703 1.850 2.284 -0.7601 0.6971 1.6567 +10251TIP3 OH253311 0.192 2.045 8.580 -0.3355 -0.2553 -0.0609 +10251TIP3 H153312 0.271 2.100 8.578 0.4719 -1.3857 -0.4147 +10251TIP3 H253313 0.222 1.959 8.550 -1.9772 -0.3934 -1.4544 +10252TIP3 OH253314 5.206 1.807 2.996 1.0323 -0.0773 0.0742 +10252TIP3 H153315 5.156 1.726 2.986 0.0694 0.3033 1.5789 +10252TIP3 H253316 5.212 1.820 3.090 -1.1939 3.0009 -0.0793 +10253TIP3 OH253317 1.557 5.196 1.001 0.0530 -0.0334 -0.4109 +10253TIP3 H153318 1.571 5.213 1.094 -0.7204 2.3726 -0.6662 +10253TIP3 H253319 1.507 5.272 0.970 -1.0709 -1.5257 -2.4661 +10254TIP3 OH253320 0.848 2.353 0.032 -0.8892 0.2320 -0.3720 +10254TIP3 H153321 0.918 2.289 0.047 0.6396 2.1464 1.2049 +10254TIP3 H253322 0.819 2.336 -0.058 0.5324 -1.6093 -0.5548 +10255TIP3 OH253323 5.021 4.742 9.869 0.3725 0.4762 0.1190 +10255TIP3 H153324 4.941 4.787 9.841 -0.4075 0.3081 1.9096 +10255TIP3 H253325 5.083 4.812 9.888 1.1197 0.5912 -2.3594 +10256TIP3 OH253326 1.533 0.438 8.722 0.8836 -0.2495 0.0803 +10256TIP3 H153327 1.589 0.361 8.713 0.0229 -0.8725 -0.0567 +10256TIP3 H253328 1.594 0.512 8.724 1.7335 -0.9433 0.4311 +10257TIP3 OH253329 0.412 3.258 1.781 0.0811 0.5032 -0.0476 +10257TIP3 H153330 0.328 3.240 1.824 -0.3169 1.5249 -0.3641 +10257TIP3 H253331 0.468 3.184 1.805 0.3292 1.6261 3.3231 +10258TIP3 OH253332 0.253 6.627 7.279 -0.2115 0.5444 0.0526 +10258TIP3 H153333 0.228 6.536 7.296 2.7971 -1.0236 -2.7571 +10258TIP3 H253334 0.183 6.662 7.224 -0.2356 -0.9702 -0.9383 +10259TIP3 OH253335 4.351 5.751 7.380 -0.1896 -0.8410 -0.8079 +10259TIP3 H153336 4.306 5.835 7.390 -0.7519 -1.0457 -1.5491 +10259TIP3 H253337 4.356 5.737 7.285 0.2925 -1.4365 -0.7026 +10260TIP3 OH253338 6.315 0.248 1.963 -0.1324 0.2503 -0.3865 +10260TIP3 H153339 6.313 0.157 1.935 0.1499 -0.1435 0.8484 +10260TIP3 H253340 6.291 0.246 2.055 -0.3347 1.4531 -0.3952 +10261TIP3 OH253341 6.728 1.493 0.119 0.1737 0.1303 -0.5749 +10261TIP3 H153342 6.790 1.433 0.160 -0.0476 -0.8790 -1.6662 +10261TIP3 H253343 6.658 1.502 0.183 -0.4676 -1.9029 -0.9248 +10262TIP3 OH253344 6.456 1.255 7.071 -0.0728 -0.6249 -0.3866 +10262TIP3 H153345 6.404 1.320 7.118 0.3844 0.3204 -1.1728 +10262TIP3 H253346 6.504 1.208 7.140 1.0895 1.1679 0.0916 +10263TIP3 OH253347 1.947 0.707 2.233 -0.4654 -0.4920 -0.3565 +10263TIP3 H153348 1.937 0.790 2.187 2.4890 1.0737 1.5319 +10263TIP3 H253349 1.896 0.718 2.313 0.3744 -0.2366 0.1553 +10264TIP3 OH253350 2.481 4.352 8.034 -0.2721 0.3734 -0.2327 +10264TIP3 H153351 2.538 4.340 7.958 0.1898 1.5588 -0.0936 +10264TIP3 H253352 2.539 4.340 8.109 -0.4477 0.4476 -0.0843 +10265TIP3 OH253353 5.839 6.338 9.045 -0.3426 -0.4774 -0.3551 +10265TIP3 H153354 5.928 6.362 9.068 -0.4013 -1.0448 0.5219 +10265TIP3 H253355 5.831 6.246 9.071 -1.1899 -0.4223 -0.3700 +10266TIP3 OH253356 7.326 4.187 3.479 -0.3313 -0.0771 0.2846 +10266TIP3 H153357 7.301 4.132 3.553 -0.1387 -0.7825 -0.1600 +10266TIP3 H253358 7.272 4.266 3.487 -2.6120 -1.4553 -0.5569 +10267TIP3 OH253359 0.293 6.822 1.842 -0.2438 0.3646 -0.5519 +10267TIP3 H153360 0.261 6.885 1.906 -1.1660 -2.1578 1.6779 +10267TIP3 H253361 0.388 6.831 1.842 0.0169 -0.9883 2.9695 +10268TIP3 OH253362 3.503 2.588 7.622 0.6218 0.1383 -0.2061 +10268TIP3 H153363 3.448 2.632 7.687 1.6681 1.8073 -0.3806 +10268TIP3 H253364 3.464 2.502 7.612 -1.0068 0.7044 0.8345 +10269TIP3 OH253365 2.725 1.200 0.002 0.0244 -0.0203 0.2954 +10269TIP3 H153366 2.813 1.238 -0.005 0.1722 -0.2243 1.0022 +10269TIP3 H253367 2.667 1.276 0.008 0.1026 0.1229 -0.6620 +10270TIP3 OH253368 1.507 3.891 8.446 -0.1805 -0.3776 0.4161 +10270TIP3 H153369 1.586 3.910 8.495 0.2781 0.1114 -0.4829 +10270TIP3 H253370 1.537 3.877 8.356 -0.9862 -1.3405 0.2787 +10271TIP3 OH253371 4.203 0.769 0.316 -0.4329 -0.2014 0.2673 +10271TIP3 H153372 4.180 0.804 0.402 -2.1177 2.3606 -1.1225 +10271TIP3 H253373 4.283 0.816 0.291 -0.5080 -0.2112 0.0027 +10272TIP3 OH253374 6.362 7.004 0.385 -0.2270 1.0466 0.4675 +10272TIP3 H153375 6.417 7.004 0.463 -0.7694 1.9374 0.8644 +10272TIP3 H253376 6.305 6.927 0.397 3.0497 -2.0086 -1.5622 +10273TIP3 OH253377 2.851 4.017 2.764 0.5061 -0.8677 -0.6619 +10273TIP3 H153378 2.819 3.928 2.749 0.2439 -0.6538 -1.4169 +10273TIP3 H253379 2.921 4.007 2.829 -0.5922 -1.4255 0.4819 +10274TIP3 OH253380 0.128 1.063 7.231 0.0520 -0.4140 -0.3034 +10274TIP3 H153381 0.072 0.991 7.203 0.2788 -0.4058 -0.7724 +10274TIP3 H253382 0.084 1.141 7.199 -0.5409 -0.2892 0.7718 +10275TIP3 OH253383 0.969 3.815 0.167 -0.0968 0.7183 -0.2775 +10275TIP3 H153384 1.049 3.783 0.208 0.0492 0.3955 -0.8122 +10275TIP3 H253385 0.967 3.774 0.080 -0.4414 1.3332 -0.5707 +10276TIP3 OH253386 4.063 6.789 1.389 0.1536 0.4924 0.4381 +10276TIP3 H153387 4.107 6.705 1.404 -2.2138 -1.9275 -4.1112 +10276TIP3 H253388 4.133 6.848 1.361 1.4240 -1.1806 -0.1367 +10277TIP3 OH253389 1.388 5.393 0.879 -0.2354 -0.4752 0.1646 +10277TIP3 H153390 1.385 5.364 0.788 1.3819 0.0950 -0.1006 +10277TIP3 H253391 1.418 5.484 0.875 -0.8238 -0.2121 1.2343 +10278TIP3 OH253392 4.003 3.155 7.565 -0.4791 0.3584 -0.1016 +10278TIP3 H153393 3.958 3.230 7.527 -1.4454 -1.7318 -3.4754 +10278TIP3 H253394 3.956 3.078 7.532 2.5014 -1.8423 0.3016 +10279TIP3 OH253395 3.003 3.847 1.626 0.3454 -0.1091 -0.1362 +10279TIP3 H153396 2.978 3.755 1.626 0.6810 -0.1970 -0.2621 +10279TIP3 H253397 3.098 3.847 1.624 0.3404 0.2457 -0.4065 +10280TIP3 OH253398 3.487 2.288 8.188 0.1227 0.2632 0.0706 +10280TIP3 H153399 3.497 2.349 8.115 1.5323 -0.9592 -0.8203 +10280TIP3 H253400 3.398 2.255 8.181 -0.2155 1.2127 -0.2326 +10281TIP3 OH253401 0.587 3.537 2.403 0.3513 -0.1310 -0.8141 +10281TIP3 H153402 0.525 3.480 2.358 -0.2644 0.5540 -0.8633 +10281TIP3 H253403 0.619 3.486 2.477 0.7674 -0.9829 -1.5701 +10282TIP3 OH253404 6.688 6.708 0.267 -0.4238 0.2693 -0.0625 +10282TIP3 H153405 6.775 6.747 0.275 -0.7888 0.7872 1.8495 +10282TIP3 H253406 6.627 6.782 0.274 -1.0535 0.0560 -2.4218 +10283TIP3 OH253407 2.044 3.415 6.793 0.0749 0.2057 0.4480 +10283TIP3 H153408 1.957 3.405 6.831 -0.2150 -0.4151 -0.3476 +10283TIP3 H253409 2.055 3.509 6.782 -1.1700 0.2379 -0.9081 +10284TIP3 OH253410 6.232 4.278 3.627 1.1087 0.0643 -0.3222 +10284TIP3 H153411 6.146 4.253 3.596 -0.6330 4.0078 0.6350 +10284TIP3 H253412 6.248 4.222 3.703 -2.2947 1.3837 1.5755 +10285TIP3 OH253413 2.642 1.284 1.457 0.0001 0.6403 -0.4650 +10285TIP3 H153414 2.720 1.248 1.414 0.3708 -0.1118 0.7915 +10285TIP3 H253415 2.587 1.207 1.474 -0.2647 0.9641 0.1408 +10286TIP3 OH253416 1.156 4.243 6.953 -1.0558 0.5975 -0.3658 +10286TIP3 H153417 1.068 4.279 6.943 -0.5133 2.5550 1.1927 +10286TIP3 H253418 1.214 4.316 6.930 0.1163 0.8934 2.9919 +10287TIP3 OH253419 4.936 5.490 0.806 -0.5466 -0.5962 -0.2278 +10287TIP3 H153420 4.911 5.457 0.719 -1.5863 0.3232 -0.3051 +10287TIP3 H253421 4.858 5.537 0.836 0.3387 0.4089 0.5373 +10288TIP3 OH253422 0.451 2.417 0.175 -0.1061 -0.8547 -0.0041 +10288TIP3 H153423 0.398 2.468 0.237 1.0496 -0.3234 0.5697 +10288TIP3 H253424 0.489 2.482 0.116 -0.5922 -1.2924 -0.8258 +10289TIP3 OH253425 3.111 0.523 7.186 0.1284 -0.0280 0.4307 +10289TIP3 H153426 3.139 0.602 7.139 1.4739 0.5403 2.0915 +10289TIP3 H253427 3.189 0.466 7.184 -0.8459 -1.4241 -0.8347 +10290TIP3 OH253428 5.174 0.339 0.271 0.1629 1.0915 0.0778 +10290TIP3 H153429 5.145 0.340 0.362 -0.6990 -1.0867 -0.1208 +10290TIP3 H253430 5.264 0.370 0.274 0.5888 -0.1647 1.8469 +10291TIP3 OH253431 0.391 0.136 8.674 0.5593 0.2724 0.7125 +10291TIP3 H153432 0.402 0.126 8.580 0.2977 0.2320 0.6872 +10291TIP3 H253433 0.371 0.048 8.706 3.0251 -0.2216 1.1365 +10292TIP3 OH253434 3.413 4.170 9.689 -0.2076 0.3153 0.0948 +10292TIP3 H153435 3.484 4.160 9.626 -0.3834 -0.9109 0.0609 +10292TIP3 H253436 3.335 4.141 9.642 -0.8539 2.1213 -0.0324 +10293TIP3 OH253437 6.484 2.967 3.126 0.2391 0.3600 -0.1872 +10293TIP3 H153438 6.477 2.874 3.150 0.1068 0.1377 -1.0583 +10293TIP3 H253439 6.576 2.988 3.140 0.4663 -0.1555 -0.8481 +10294TIP3 OH253440 2.341 3.029 8.907 0.0001 -0.3550 0.2315 +10294TIP3 H153441 2.434 3.022 8.885 0.4131 -1.4376 2.0997 +10294TIP3 H253442 2.300 3.063 8.828 2.1086 1.0100 -0.3650 +10295TIP3 OH253443 1.926 2.473 9.535 0.4429 -0.6338 0.0664 +10295TIP3 H153444 2.018 2.465 9.509 0.9912 1.1090 1.3409 +10295TIP3 H253445 1.925 2.447 9.627 0.1279 1.5698 0.7388 +10296TIP3 OH253446 1.119 6.691 0.466 0.1334 0.2838 0.2739 +10296TIP3 H153447 1.186 6.655 0.524 2.1289 0.9771 -1.4245 +10296TIP3 H253448 1.069 6.615 0.437 1.6004 -0.6084 -0.0543 +10297TIP3 OH253449 3.812 1.191 9.298 0.3037 0.2605 0.1658 +10297TIP3 H153450 3.892 1.226 9.337 1.2649 -0.9822 -0.6169 +10297TIP3 H253451 3.835 1.103 9.271 -1.3682 -0.1502 -0.0267 +10298TIP3 OH253452 6.716 5.903 1.893 0.1995 -0.5089 -0.0863 +10298TIP3 H153453 6.812 5.900 1.892 0.2259 -0.4918 1.1021 +10298TIP3 H253454 6.689 5.813 1.873 0.4708 -0.5943 -0.0701 +10299TIP3 OH253455 1.737 5.571 7.943 -0.0695 -0.1505 0.1180 +10299TIP3 H153456 1.692 5.597 7.863 -1.3570 -0.6558 0.6600 +10299TIP3 H253457 1.749 5.476 7.935 -1.1446 -0.3806 0.9550 +10300TIP3 OH253458 6.676 7.334 3.042 -0.2303 0.1270 -0.2857 +10300TIP3 H153459 6.726 7.299 3.116 -0.7186 0.9667 0.4546 +10300TIP3 H253460 6.716 7.419 3.024 0.5171 -0.4892 -1.6383 +10301TIP3 OH253461 2.641 1.745 1.220 0.7095 -0.1930 -0.1473 +10301TIP3 H153462 2.601 1.828 1.246 1.3852 -0.2532 1.2050 +10301TIP3 H253463 2.696 1.721 1.295 1.3461 -1.3308 -0.9519 +10302TIP3 OH253464 3.013 6.653 0.273 0.0063 0.4714 0.1756 +10302TIP3 H153465 3.056 6.638 0.188 -0.2607 2.5364 -0.3666 +10302TIP3 H253466 2.945 6.586 0.277 1.5819 -1.2475 -0.0795 +10303TIP3 OH253467 2.117 3.022 7.533 -0.2989 -0.1293 0.7126 +10303TIP3 H153468 2.166 3.060 7.606 0.5737 -1.3395 0.7869 +10303TIP3 H253469 2.182 3.015 7.463 -1.1263 1.0095 -0.1961 +10304TIP3 OH253470 2.549 2.974 2.117 0.9584 0.2567 0.1242 +10304TIP3 H153471 2.636 2.960 2.079 -0.0981 -1.2012 -2.0110 +10304TIP3 H253472 2.530 2.892 2.163 0.8968 0.7654 1.0206 +10305TIP3 OH253473 5.814 4.972 7.792 -0.2968 -0.5838 -0.0247 +10305TIP3 H153474 5.860 4.894 7.824 -1.0440 0.0751 2.9842 +10305TIP3 H253475 5.858 4.994 7.710 2.5869 -1.8699 1.0374 +10306TIP3 OH253476 7.031 5.176 8.056 -0.0437 -0.2203 -0.7235 +10306TIP3 H153477 7.028 5.206 8.147 -1.1646 0.4128 -0.9377 +10306TIP3 H253478 6.991 5.248 8.007 0.7230 -0.4777 -1.7426 +10307TIP3 OH253479 3.179 7.423 7.785 -0.4216 0.0675 0.4869 +10307TIP3 H153480 3.227 7.473 7.718 0.7327 -3.9044 -2.0010 +10307TIP3 H253481 3.088 7.450 7.773 0.0101 0.8547 -1.4552 +10308TIP3 OH253482 1.415 0.271 1.079 0.2808 0.5323 -0.1076 +10308TIP3 H153483 1.477 0.203 1.105 0.2847 0.3048 -0.7093 +10308TIP3 H253484 1.368 0.234 1.004 0.4509 1.2809 -0.5929 +10309TIP3 OH253485 1.272 1.599 0.286 0.2755 -0.0145 0.1099 +10309TIP3 H153486 1.362 1.581 0.314 0.4104 0.1625 -0.1938 +10309TIP3 H253487 1.248 1.523 0.233 0.0946 -0.2545 0.5348 +10310TIP3 OH253488 4.815 0.707 8.509 -0.0679 0.2790 0.1236 +10310TIP3 H153489 4.884 0.749 8.457 -0.5761 0.4156 -0.4484 +10310TIP3 H253490 4.862 0.664 8.580 0.4801 1.6657 0.6290 +10311TIP3 OH253491 0.185 5.875 10.033 -0.4732 0.1505 -0.8112 +10311TIP3 H153492 0.269 5.920 10.038 -0.4155 -0.0330 -0.0385 +10311TIP3 H253493 0.201 5.801 9.975 0.2189 -0.5522 0.2367 +10312TIP3 OH253494 1.631 1.729 1.629 0.2501 0.2746 0.5710 +10312TIP3 H153495 1.626 1.819 1.598 0.1323 -0.1664 -0.7791 +10312TIP3 H253496 1.546 1.713 1.671 -0.7335 0.0714 -1.3618 +10313TIP3 OH253497 0.832 4.013 0.686 0.0144 -0.9417 0.0428 +10313TIP3 H153498 0.851 3.979 0.773 0.0116 0.5296 0.6458 +10313TIP3 H253499 0.879 3.955 0.626 0.4079 -1.6841 1.0524 +10314TIP3 OH253500 1.764 6.805 1.740 -0.1161 -0.5404 -0.1205 +10314TIP3 H153501 1.817 6.853 1.804 2.0722 -1.4739 -1.1224 +10314TIP3 H253502 1.743 6.723 1.783 -1.5883 0.1781 0.6067 +10315TIP3 OH253503 1.469 2.032 8.179 0.0591 -0.2692 0.3864 +10315TIP3 H153504 1.433 2.035 8.268 -1.5274 -0.2253 -0.2279 +10315TIP3 H253505 1.418 1.965 8.135 1.4235 -0.9041 -0.2663 +10316TIP3 OH253506 5.966 5.416 8.575 -0.2932 0.2781 -0.1218 +10316TIP3 H153507 5.997 5.366 8.650 -0.0815 -1.1037 -1.0804 +10316TIP3 H253508 5.978 5.356 8.501 -3.8880 0.1574 -0.7694 +10317TIP3 OH253509 5.389 6.090 1.709 -0.1145 -0.1194 -0.1657 +10317TIP3 H153510 5.479 6.082 1.741 -1.6105 -1.2795 4.6670 +10317TIP3 H253511 5.365 6.001 1.682 -0.9876 -0.9551 2.9464 +10318TIP3 OH253512 1.670 1.195 2.355 0.7913 -0.0461 0.2787 +10318TIP3 H153513 1.578 1.197 2.331 0.6425 -0.3640 0.8282 +10318TIP3 H253514 1.705 1.277 2.321 0.4705 -0.2458 -0.5752 +10319TIP3 OH253515 2.782 0.031 7.505 -0.0509 -0.5411 0.3779 +10319TIP3 H153516 2.773 0.116 7.549 -1.2559 -0.0418 -0.7487 +10319TIP3 H253517 2.865 0.038 7.458 0.0887 -0.1705 0.6733 +10320TIP3 OH253518 4.931 0.497 8.230 0.2518 -0.0362 -0.0367 +10320TIP3 H153519 4.961 0.567 8.172 -0.2782 -0.2917 -0.6291 +10320TIP3 H253520 4.983 0.508 8.310 -1.6392 2.7012 0.9526 +10321TIP3 OH253521 0.788 1.096 2.349 -0.3193 -0.0192 -0.2337 +10321TIP3 H153522 0.785 1.169 2.411 0.8478 0.0715 -0.2564 +10321TIP3 H253523 0.826 1.134 2.270 1.1279 -0.8235 0.0414 +10322TIP3 OH253524 2.165 0.540 3.010 0.1100 -0.3015 -0.4118 +10322TIP3 H153525 2.231 0.576 2.950 0.0310 -0.7461 -0.7741 +10322TIP3 H253526 2.082 0.559 2.967 0.1054 -2.7054 -1.7014 +10323TIP3 OH253527 0.775 2.512 1.976 0.1177 -0.2408 -0.2022 +10323TIP3 H153528 0.728 2.537 1.897 0.5383 -0.1821 -0.4388 +10323TIP3 H253529 0.849 2.573 1.980 -0.7445 0.7812 1.0673 +10324TIP3 OH253530 4.382 0.891 9.729 0.1473 -0.5818 -0.2134 +10324TIP3 H153531 4.447 0.860 9.665 -2.5174 -2.7438 -2.1593 +10324TIP3 H253532 4.351 0.811 9.771 -0.4972 0.5155 1.4820 +10325TIP3 OH253533 7.013 6.170 0.191 0.2659 -0.2805 -0.1671 +10325TIP3 H153534 7.086 6.112 0.172 0.5510 -0.1427 0.4472 +10325TIP3 H253535 7.021 6.240 0.127 -0.4576 -1.2330 -1.3194 +10326TIP3 OH253536 0.063 0.941 7.479 -0.5377 -0.1462 -0.0826 +10326TIP3 H153537 0.071 0.993 7.399 0.2303 -0.4902 -0.2359 +10326TIP3 H253538 0.151 0.908 7.496 -0.5147 0.5658 1.3562 +10327TIP3 OH253539 3.695 0.247 1.468 0.2100 0.7809 -0.1793 +10327TIP3 H153540 3.724 0.252 1.377 -1.0526 -1.7544 -0.8195 +10327TIP3 H253541 3.644 0.327 1.482 1.3237 1.7169 -1.3333 +10328TIP3 OH253542 4.521 5.432 0.897 0.0326 0.1308 0.0222 +10328TIP3 H153543 4.432 5.418 0.864 -1.1774 -0.2028 3.1046 +10328TIP3 H253544 4.546 5.347 0.934 2.2237 -0.1470 -1.8723 +10329TIP3 OH253545 6.906 5.559 9.212 -0.3434 0.3160 0.0892 +10329TIP3 H153546 6.873 5.630 9.158 0.6719 1.3731 0.8007 +10329TIP3 H253547 6.904 5.482 9.155 1.9178 1.6190 -1.9118 +10330TIP3 OH253548 2.809 1.497 1.837 0.1939 0.5747 0.4684 +10330TIP3 H153549 2.825 1.405 1.814 1.3907 0.9916 -0.5002 +10330TIP3 H253550 2.716 1.510 1.819 0.3369 -0.0675 -0.8619 +10331TIP3 OH253551 4.316 5.116 0.843 0.1908 0.0071 0.3425 +10331TIP3 H153552 4.386 5.056 0.867 1.7114 1.7737 0.4999 +10331TIP3 H253553 4.309 5.107 0.748 1.2108 0.4082 0.2186 +10332TIP3 OH253554 5.158 5.643 9.505 0.0640 0.3077 -0.5497 +10332TIP3 H153555 5.065 5.661 9.489 0.1493 0.3531 -1.0033 +10332TIP3 H253556 5.182 5.705 9.574 -0.6928 -0.9463 0.8945 +10333TIP3 OH253557 1.400 4.973 8.405 -0.6765 0.6889 0.0720 +10333TIP3 H153558 1.419 5.067 8.411 -0.0091 0.7269 -2.0085 +10333TIP3 H253559 1.321 4.968 8.352 -1.6080 0.1094 1.4692 +10334TIP3 OH253560 5.456 1.665 0.360 0.4892 -0.3231 -0.1724 +10334TIP3 H153561 5.388 1.690 0.423 3.0198 2.3368 1.8148 +10334TIP3 H253562 5.414 1.671 0.275 -2.4835 -1.7468 1.0690 +10335TIP3 OH253563 5.657 5.162 2.066 -0.2062 -0.2089 -0.5929 +10335TIP3 H153564 5.587 5.216 2.029 0.0703 0.6712 0.1319 +10335TIP3 H253565 5.734 5.183 2.013 0.3921 1.6752 0.9058 +10336TIP3 OH253566 6.281 2.575 2.159 0.2163 0.0196 -0.2944 +10336TIP3 H153567 6.185 2.575 2.167 0.0856 -0.3337 -1.5842 +10336TIP3 H253568 6.308 2.661 2.191 -0.5472 0.1658 -0.0282 +10337TIP3 OH253569 2.480 3.704 1.707 0.0408 -0.1340 -0.3702 +10337TIP3 H153570 2.501 3.671 1.794 0.0853 -0.4954 -0.5157 +10337TIP3 H253571 2.392 3.671 1.689 -0.7955 1.5989 0.3475 +10338TIP3 OH253572 3.160 5.443 7.731 0.4647 0.3059 0.2968 +10338TIP3 H153573 3.189 5.449 7.639 -3.0510 1.3446 -0.8917 +10338TIP3 H253574 3.162 5.350 7.750 -1.1973 -0.2246 -1.7857 +10339TIP3 OH253575 3.851 2.625 7.688 0.3192 -0.1663 0.3628 +10339TIP3 H153576 3.891 2.540 7.706 0.9055 0.0494 0.1049 +10339TIP3 H253577 3.923 2.687 7.697 0.4354 0.0649 -1.7667 +10340TIP3 OH253578 3.084 6.605 7.454 0.1567 0.3109 0.5272 +10340TIP3 H153579 3.110 6.517 7.483 0.6048 0.2589 -0.0187 +10340TIP3 H253580 3.118 6.663 7.522 -1.1276 -0.0196 1.4797 +10341TIP3 OH253581 3.299 3.013 0.066 -0.3100 -0.6817 0.0825 +10341TIP3 H153582 3.253 2.940 0.025 -0.6539 -0.7902 0.6483 +10341TIP3 H253583 3.233 3.054 0.123 0.8107 -2.1204 2.5976 +10342TIP3 OH253584 0.839 1.856 1.568 0.4049 0.0488 0.5783 +10342TIP3 H153585 0.844 1.796 1.494 -2.4266 -0.7543 0.8966 +10342TIP3 H253586 0.877 1.937 1.536 1.0041 -0.8579 -1.0991 +10343TIP3 OH253587 7.523 3.621 8.294 0.0640 -0.2012 -0.1512 +10343TIP3 H153588 7.521 3.702 8.243 0.1037 -0.0481 0.0897 +10343TIP3 H253589 7.594 3.635 8.357 0.1979 -0.5001 -0.2368 +10344TIP3 OH253590 0.254 3.060 8.996 -0.5400 0.7770 0.0563 +10344TIP3 H153591 0.230 3.047 9.088 -1.1921 0.6527 -0.1244 +10344TIP3 H253592 0.254 3.155 8.984 0.0176 0.8084 0.3062 +10345TIP3 OH253593 2.501 5.545 9.445 -0.8495 -0.1932 0.1680 +10345TIP3 H153594 2.589 5.511 9.429 -0.6519 -0.1340 1.1192 +10345TIP3 H253595 2.446 5.499 9.381 -0.1721 -0.4090 -0.2664 +10346TIP3 OH253596 3.258 0.936 1.093 0.0124 -0.5198 0.2349 +10346TIP3 H153597 3.180 0.917 1.040 0.2762 -0.1878 -0.2857 +10346TIP3 H253598 3.269 1.031 1.085 1.6428 -0.7799 -1.3890 +10347TIP3 OH253599 6.427 5.690 0.058 0.2011 -0.4445 0.4736 +10347TIP3 H153600 6.402 5.604 0.091 0.7700 0.0785 2.4335 +10347TIP3 H253601 6.512 5.676 0.017 0.2587 -0.8502 0.7174 +10348TIP3 OH253602 6.272 7.068 8.301 -0.2491 -0.2428 -0.5698 +10348TIP3 H153603 6.290 7.144 8.246 -1.0137 0.5845 0.2714 +10348TIP3 H253604 6.177 7.056 8.295 -0.4996 0.4664 1.2505 +10349TIP3 OH253605 7.265 6.722 9.395 -0.2155 0.2212 0.5064 +10349TIP3 H153606 7.173 6.696 9.396 0.0416 -0.6972 0.7026 +10349TIP3 H253607 7.303 6.679 9.472 0.6092 -0.2927 -0.1761 +10350TIP3 OH253608 6.023 3.234 1.191 -0.4424 0.6666 0.7234 +10350TIP3 H153609 5.957 3.297 1.163 -0.3124 0.4724 -0.0391 +10350TIP3 H253610 6.089 3.235 1.122 -1.3945 -1.7356 -0.3508 +10351TIP3 OH253611 3.145 1.560 7.979 -0.1221 0.2042 -0.2323 +10351TIP3 H153612 3.187 1.611 7.910 0.1651 1.2856 0.7196 +10351TIP3 H253613 3.053 1.555 7.952 -0.1061 1.0176 -0.4771 +10352TIP3 OH253614 5.329 7.073 1.889 0.2546 0.2260 -0.1796 +10352TIP3 H153615 5.276 7.142 1.928 0.5141 0.0138 0.5758 +10352TIP3 H253616 5.372 7.031 1.964 1.0567 0.0436 -0.7302 +10353TIP3 OH253617 0.001 2.371 7.561 0.1488 0.2738 -0.1555 +10353TIP3 H153618 -0.082 2.348 7.519 -0.1178 1.3498 -0.2607 +10353TIP3 H253619 0.051 2.415 7.493 1.6790 -2.1503 -0.6918 +10354TIP3 OH253620 3.540 3.411 0.863 0.3889 0.1920 0.3775 +10354TIP3 H153621 3.621 3.364 0.848 0.4003 1.0606 -3.0413 +10354TIP3 H253622 3.473 3.343 0.867 0.7965 -0.3510 -1.2745 +10355TIP3 OH253623 2.933 0.780 9.485 -0.4541 0.1304 0.1710 +10355TIP3 H153624 3.020 0.818 9.498 -0.8555 0.4799 2.1175 +10355TIP3 H253625 2.935 0.746 9.395 2.0166 -0.7528 0.4783 +10356TIP3 OH253626 7.156 4.952 0.035 -0.4006 -0.2035 0.4532 +10356TIP3 H153627 7.147 4.942 0.130 1.7451 -1.3671 0.6104 +10356TIP3 H253628 7.113 4.874 -0.001 2.3194 -2.0054 0.7891 +10357TIP3 OH253629 2.596 5.797 7.208 0.4792 -0.1507 0.3552 +10357TIP3 H153630 2.574 5.810 7.116 0.3032 1.3162 0.5875 +10357TIP3 H253631 2.524 5.745 7.243 -0.1414 0.4466 -0.0242 +10358TIP3 OH253632 1.895 7.420 8.032 0.3312 0.6798 -0.4272 +10358TIP3 H153633 1.860 7.376 7.954 -0.2662 0.0091 0.2070 +10358TIP3 H253634 1.979 7.455 8.004 0.6470 -0.5310 -1.0610 +10359TIP3 OH253635 2.521 0.014 7.101 0.2111 -0.0312 0.4164 +10359TIP3 H153636 2.614 -0.004 7.114 0.3845 1.0116 0.6858 +10359TIP3 H253637 2.482 0.003 7.187 0.1292 -0.2084 0.3569 +10360TIP3 OH253638 5.926 3.431 9.303 -0.0328 -0.2304 0.2310 +10360TIP3 H153639 5.850 3.420 9.360 2.8478 0.7590 4.6964 +10360TIP3 H253640 5.924 3.524 9.279 0.4607 0.1290 1.5243 +10361TIP3 OH253641 6.767 0.458 9.849 0.3336 0.2623 0.2213 +10361TIP3 H153642 6.795 0.430 9.762 2.4330 2.1051 0.2051 +10361TIP3 H253643 6.727 0.544 9.835 0.2109 0.3376 1.0004 +10362TIP3 OH253644 5.014 5.310 3.384 0.4890 0.0768 0.3793 +10362TIP3 H153645 5.085 5.373 3.395 -0.5219 0.9031 3.0481 +10362TIP3 H253646 5.057 5.224 3.391 1.4658 0.5132 -0.1194 +10363TIP3 OH253647 6.402 2.962 0.935 0.1786 0.6061 -0.4062 +10363TIP3 H153648 6.419 3.027 1.004 2.3900 0.5785 -0.8579 +10363TIP3 H253649 6.369 3.013 0.861 -0.6167 0.8516 0.1070 +10364TIP3 OH253650 1.030 2.980 9.625 -0.7064 0.1936 -0.2978 +10364TIP3 H153651 0.941 3.013 9.622 -0.3234 1.3228 0.3307 +10364TIP3 H253652 1.076 3.027 9.556 -0.6715 -0.6691 -0.8828 +10365TIP3 OH253653 7.499 4.986 1.792 0.2937 -0.1620 0.5949 +10365TIP3 H153654 7.515 5.041 1.715 1.2957 -1.1698 0.0342 +10365TIP3 H253655 7.451 4.910 1.757 -1.2097 0.4003 1.3769 +10366TIP3 OH253656 4.474 3.252 1.036 -0.4373 -0.1333 -0.5649 +10366TIP3 H153657 4.509 3.285 0.953 0.3124 -1.4932 -0.8299 +10366TIP3 H253658 4.496 3.158 1.035 -0.3863 -0.1699 1.1809 +10367TIP3 OH253659 5.072 7.300 1.689 0.0737 -0.2055 0.1148 +10367TIP3 H153660 5.036 7.249 1.617 -0.4682 1.4744 -0.8562 +10367TIP3 H253661 5.166 7.281 1.688 0.1383 0.1210 -1.3173 +10368TIP3 OH253662 1.112 6.909 9.669 0.6874 -0.6268 -0.4114 +10368TIP3 H153663 1.142 6.871 9.586 -0.5215 -1.8601 -0.2964 +10368TIP3 H253664 1.192 6.914 9.722 1.3685 -0.3819 -1.4114 +10369TIP3 OH253665 0.417 1.708 7.779 0.1150 -0.2615 0.6226 +10369TIP3 H153666 0.468 1.692 7.700 -0.3282 0.0433 0.2677 +10369TIP3 H253667 0.417 1.803 7.789 0.2604 -0.3050 1.0502 +10370TIP3 OH253668 1.813 6.240 7.160 0.2496 -0.2815 -0.1864 +10370TIP3 H153669 1.742 6.185 7.195 -0.2820 -1.9669 -3.5036 +10370TIP3 H253670 1.771 6.291 7.091 1.8071 0.5685 -0.5285 +10371TIP3 OH253671 1.757 3.410 2.805 -0.1600 0.0929 0.6397 +10371TIP3 H153672 1.696 3.472 2.766 -0.8191 -0.7908 0.2302 +10371TIP3 H253673 1.832 3.463 2.832 -1.5494 1.3725 2.1533 +10372TIP3 OH253674 7.437 5.420 0.101 0.4501 -0.0459 0.1108 +10372TIP3 H153675 7.344 5.402 0.106 -0.1157 1.9992 -1.4878 +10372TIP3 H253676 7.463 5.393 0.014 0.6601 1.9221 -0.5028 +10373TIP3 OH253677 2.753 2.090 2.933 0.0952 0.0624 0.2112 +10373TIP3 H153678 2.740 2.130 3.018 0.3984 -1.1142 0.8336 +10373TIP3 H253679 2.848 2.078 2.926 0.0954 0.3613 -0.3966 +10374TIP3 OH253680 4.205 5.933 7.743 0.1047 0.4485 -0.3328 +10374TIP3 H153681 4.241 6.000 7.801 -2.8049 2.8234 -1.0243 +10374TIP3 H253682 4.258 5.940 7.664 0.3927 1.3465 -0.0805 +10375TIP3 OH253683 4.702 1.838 7.846 0.1574 0.2288 -0.5256 +10375TIP3 H153684 4.657 1.866 7.766 0.7774 -0.3352 -1.0745 +10375TIP3 H253685 4.762 1.769 7.818 -1.2016 -1.5667 0.7607 +10376TIP3 OH253686 5.615 3.177 7.156 -0.4357 -0.7670 -0.0853 +10376TIP3 H153687 5.557 3.149 7.086 -1.3733 -0.9327 0.7337 +10376TIP3 H253688 5.580 3.261 7.185 2.1051 1.1888 -2.2297 +10377TIP3 OH253689 2.759 6.636 10.016 0.3794 -0.0402 -0.0293 +10377TIP3 H153690 2.712 6.689 9.951 0.9083 0.4647 -0.0014 +10377TIP3 H253691 2.689 6.592 10.065 -0.0403 -1.4047 -1.7180 +10378TIP3 OH253692 3.051 2.272 0.661 0.5052 0.1731 1.0015 +10378TIP3 H153693 2.969 2.321 0.666 -0.2370 -0.9816 0.4927 +10378TIP3 H253694 3.046 2.209 0.733 0.5929 -0.4116 0.5024 +10379TIP3 OH253695 5.602 2.838 9.092 -0.1428 0.5533 -0.1365 +10379TIP3 H153696 5.619 2.747 9.070 0.4234 1.0793 -2.0886 +10379TIP3 H253697 5.585 2.838 9.186 2.8045 -1.1605 0.5137 +10380TIP3 OH253698 6.431 4.953 0.827 0.3978 -0.3058 0.0542 +10380TIP3 H153699 6.437 5.000 0.744 -0.6558 -0.2500 -0.0089 +10380TIP3 H253700 6.490 4.999 0.886 -1.5064 1.9203 0.3577 +10381TIP3 OH253701 1.066 6.971 1.049 -0.0059 -0.0070 0.0300 +10381TIP3 H153702 1.050 6.961 1.143 -1.0617 1.3539 0.0189 +10381TIP3 H253703 1.076 6.881 1.018 -2.3646 -0.6939 0.9967 +10382TIP3 OH253704 0.485 2.750 9.698 -0.3640 -0.2467 -0.3637 +10382TIP3 H153705 0.564 2.769 9.647 -1.2401 1.4391 -1.1778 +10382TIP3 H253706 0.508 2.770 9.788 1.1816 -3.1645 0.0201 +10383TIP3 OH253707 6.854 5.258 3.139 -0.1343 0.0149 -0.4688 +10383TIP3 H153708 6.832 5.326 3.076 1.1051 -1.8856 -3.1287 +10383TIP3 H253709 6.947 5.240 3.124 -0.3650 -2.0991 0.2887 +10384TIP3 OH253710 2.120 1.783 0.969 0.6588 -0.4156 -0.3312 +10384TIP3 H153711 2.096 1.727 0.894 -0.9736 1.1806 -1.0680 +10384TIP3 H253712 2.051 1.849 0.973 2.0968 1.0899 1.0121 +10385TIP3 OH253713 1.169 1.136 7.950 0.1348 -0.0486 0.6953 +10385TIP3 H153714 1.253 1.176 7.927 -0.1195 1.0478 1.5937 +10385TIP3 H253715 1.192 1.060 8.003 0.6275 -1.1549 -1.0149 +10386TIP3 OH253716 6.278 1.092 7.814 0.0664 -0.1453 -0.4959 +10386TIP3 H153717 6.319 1.005 7.817 2.1917 0.7042 -2.0552 +10386TIP3 H253718 6.216 1.087 7.742 -1.2379 -0.8660 0.6233 +10387TIP3 OH253719 1.387 5.004 0.460 -0.3307 0.2414 0.0151 +10387TIP3 H153720 1.368 5.076 0.400 -0.5600 1.4210 1.4609 +10387TIP3 H253721 1.329 5.019 0.535 -0.2383 -1.3373 0.4471 +10388TIP3 OH253722 7.256 5.789 1.400 0.0330 0.2389 0.1362 +10388TIP3 H153723 7.273 5.792 1.494 -1.6402 2.7193 0.4612 +10388TIP3 H253724 7.337 5.819 1.359 1.5280 -2.8473 0.5397 +10389TIP3 OH253725 0.036 4.742 7.120 0.1272 -0.1973 0.4711 +10389TIP3 H153726 0.063 4.781 7.037 -0.6617 -0.1685 0.2238 +10389TIP3 H253727 -0.039 4.793 7.149 1.2912 0.7461 1.9787 +10390TIP3 OH253728 7.453 7.155 1.596 0.1834 0.2647 0.7902 +10390TIP3 H153729 7.549 7.158 1.594 0.2560 -1.0739 1.0789 +10390TIP3 H253730 7.428 7.109 1.516 -0.1504 -0.2353 1.1692 +10391TIP3 OH253731 1.713 0.023 9.711 0.6670 0.0638 0.1836 +10391TIP3 H153732 1.774 0.072 9.765 1.6416 -2.4831 1.5684 +10391TIP3 H253733 1.767 -0.042 9.666 -0.7128 -0.7609 -0.3490 +10392TIP3 OH253734 3.061 5.911 7.059 -0.0594 0.0348 -0.3504 +10392TIP3 H153735 3.043 6.004 7.057 -0.4261 -0.0376 -1.8132 +10392TIP3 H253736 3.066 5.889 7.152 -0.3100 1.4330 0.0155 +10393TIP3 OH253737 3.766 5.504 8.414 -0.8376 -0.1129 0.4483 +10393TIP3 H153738 3.715 5.534 8.339 -1.7688 -0.1599 1.0443 +10393TIP3 H253739 3.804 5.421 8.386 0.7604 0.9535 -0.7858 +10394TIP3 OH253740 3.232 7.280 8.369 0.3286 -0.2903 -1.1288 +10394TIP3 H153741 3.260 7.305 8.280 1.0612 -2.0398 -1.4327 +10394TIP3 H253742 3.223 7.185 8.365 1.5321 -0.5442 0.9804 +10395TIP3 OH253743 5.508 5.454 6.793 -0.3205 -0.0167 0.0546 +10395TIP3 H153744 5.568 5.484 6.725 0.2104 0.3647 0.6909 +10395TIP3 H253745 5.564 5.409 6.857 -0.3149 2.4446 1.9024 +10396TIP3 OH253746 1.701 4.076 8.175 0.1806 0.1513 -0.3548 +10396TIP3 H153747 1.708 4.102 8.084 -0.1476 0.0620 -0.4064 +10396TIP3 H253748 1.664 3.988 8.172 -1.2147 0.7095 -0.0862 +10397TIP3 OH253749 1.215 5.551 0.641 -0.6897 -0.0459 0.2293 +10397TIP3 H153750 1.309 5.537 0.652 -0.8611 -0.3752 1.4044 +10397TIP3 H253751 1.182 5.567 0.729 -1.8810 -0.7804 -0.0526 +10398TIP3 OH253752 0.224 0.562 9.805 -0.5784 -0.3556 0.1036 +10398TIP3 H153753 0.157 0.573 9.738 2.3588 1.0722 -2.8833 +10398TIP3 H253754 0.280 0.492 9.772 0.2063 -0.5680 1.7788 +10399TIP3 OH253755 3.904 2.899 0.179 -0.8471 -0.8332 0.1471 +10399TIP3 H153756 3.928 2.809 0.202 -0.5593 -0.7288 0.2524 +10399TIP3 H253757 3.813 2.907 0.210 -0.1593 -0.3914 2.1919 +10400TIP3 OH253758 3.673 6.739 0.981 0.1690 -0.0430 -0.1309 +10400TIP3 H153759 3.656 6.744 0.887 3.2414 1.5531 -0.7275 +10400TIP3 H253760 3.714 6.654 0.994 -1.3484 -0.7756 0.0245 +10401TIP3 OH253761 3.409 6.762 9.643 -0.2294 -0.0110 -0.1437 +10401TIP3 H153762 3.389 6.826 9.711 -1.0104 1.0316 -1.3194 +10401TIP3 H253763 3.326 6.720 9.623 0.0648 -0.5813 -0.2005 +10402TIP3 OH253764 5.257 5.734 9.740 -0.4825 0.4396 0.3299 +10402TIP3 H153765 5.334 5.748 9.796 -0.9044 1.1521 0.7487 +10402TIP3 H253766 5.202 5.811 9.755 -1.5920 -0.3624 0.5351 +10403TIP3 OH253767 3.326 1.644 1.973 -0.3386 -0.3798 0.8027 +10403TIP3 H153768 3.261 1.615 1.909 0.2600 -1.9242 0.8610 +10403TIP3 H253769 3.329 1.574 2.039 1.6456 -0.5517 0.6042 +10404TIP3 OH253770 1.773 6.622 8.106 -0.4008 -0.8118 -0.4352 +10404TIP3 H153771 1.793 6.706 8.148 -1.0395 -1.4001 1.1081 +10404TIP3 H253772 1.681 6.628 8.082 0.1209 -0.2208 -2.4661 +10405TIP3 OH253773 5.763 5.279 7.580 0.5209 0.2756 -0.0701 +10405TIP3 H153774 5.684 5.249 7.536 1.3142 -0.4242 -1.0741 +10405TIP3 H253775 5.825 5.206 7.571 1.6266 1.1986 -0.2579 +10406TIP3 OH253776 5.824 6.188 1.492 0.5473 -0.6267 0.1971 +10406TIP3 H153777 5.891 6.122 1.474 0.4381 -0.8594 0.6105 +10406TIP3 H253778 5.741 6.140 1.485 0.4364 -0.3895 -0.1045 +10407TIP3 OH253779 5.418 7.528 8.126 0.2730 -0.1276 -0.3765 +10407TIP3 H153780 5.366 7.596 8.084 0.0005 0.4131 0.7841 +10407TIP3 H253781 5.488 7.508 8.063 -0.2361 0.4936 -1.1542 +10408TIP3 OH253782 1.527 4.210 8.699 0.3437 0.3155 0.1815 +10408TIP3 H153783 1.578 4.289 8.682 -0.3632 0.6734 -0.3279 +10408TIP3 H253784 1.449 4.220 8.645 0.3203 -0.8151 -0.0069 +10409TIP3 OH253785 2.442 4.908 8.365 -0.1197 0.3230 -0.2337 +10409TIP3 H153786 2.518 4.857 8.392 -1.0740 -0.8816 0.3022 +10409TIP3 H253787 2.407 4.861 8.289 -0.5470 0.6317 -0.2342 +10410TIP3 OH253788 5.517 1.501 1.845 -0.6470 0.0180 0.2108 +10410TIP3 H153789 5.532 1.564 1.916 -0.7675 1.5446 -1.0729 +10410TIP3 H253790 5.428 1.470 1.859 -0.4542 -0.1663 1.0813 +10411TIP3 OH253791 6.507 1.610 6.765 0.5237 -0.4579 0.1407 +10411TIP3 H153792 6.488 1.517 6.777 -0.4583 -0.1692 0.9459 +10411TIP3 H253793 6.571 1.613 6.694 -1.5402 -1.5859 -1.9124 +10412TIP3 OH253794 2.294 0.235 8.428 -0.5166 0.0464 -0.1861 +10412TIP3 H153795 2.325 0.282 8.350 -0.3555 -0.6626 -0.5675 +10412TIP3 H253796 2.373 0.218 8.479 -0.3704 -0.9794 -0.7195 +10413TIP3 OH253797 1.848 6.920 2.486 0.8404 -0.4426 -0.2817 +10413TIP3 H153798 1.932 6.901 2.444 0.3621 0.4663 -1.7164 +10413TIP3 H253799 1.830 7.011 2.464 0.4341 0.0209 1.7570 +10414TIP3 OH253800 1.165 0.720 2.992 -0.1003 -0.0487 0.3926 +10414TIP3 H153801 1.168 0.677 3.077 -0.1923 -0.2245 0.3095 +10414TIP3 H253802 1.203 0.806 3.006 -2.3883 0.8981 1.1711 +10415TIP3 OH253803 7.390 0.915 2.365 -0.1883 -0.4244 0.1406 +10415TIP3 H153804 7.442 0.995 2.361 -0.6991 -0.0386 0.9734 +10415TIP3 H253805 7.300 0.944 2.352 -0.5036 -0.6979 1.5052 +10416TIP3 OH253806 6.726 1.212 1.270 0.1910 -0.2744 -0.3418 +10416TIP3 H153807 6.669 1.158 1.216 -0.2450 0.5275 -0.6959 +10416TIP3 H253808 6.770 1.271 1.209 0.2636 0.1339 0.0932 +10417TIP3 OH253809 1.577 2.808 0.490 0.0309 0.4123 -0.0427 +10417TIP3 H153810 1.569 2.766 0.575 -2.3127 1.7831 0.4873 +10417TIP3 H253811 1.608 2.897 0.509 0.1584 0.5180 -0.6885 +10418TIP3 OH253812 4.934 3.214 9.800 0.4888 -0.6481 1.2688 +10418TIP3 H153813 4.873 3.216 9.873 0.2543 -0.3640 1.0657 +10418TIP3 H253814 4.922 3.298 9.756 1.2605 -0.4407 1.4218 +10419TIP3 OH253815 5.710 3.106 0.791 -0.7050 0.4596 -0.4060 +10419TIP3 H153816 5.791 3.143 0.755 -0.4029 1.0427 0.8311 +10419TIP3 H253817 5.716 3.012 0.772 1.0138 0.2217 1.0121 +10420TIP3 OH253818 5.947 3.942 0.627 -0.1976 0.0159 0.3112 +10420TIP3 H153819 6.017 3.922 0.689 -1.7930 -0.9197 1.8928 +10420TIP3 H253820 5.867 3.941 0.679 -1.4319 0.9450 -1.4568 +10421TIP3 OH253821 4.193 2.510 7.682 -0.3727 -0.2723 -0.1628 +10421TIP3 H153822 4.120 2.450 7.698 -0.0896 -0.7382 -0.6178 +10421TIP3 H253823 4.160 2.571 7.616 -0.2253 -0.7249 -0.6640 +10422TIP3 OH253824 6.519 7.147 1.809 -0.5080 -0.6418 0.1256 +10422TIP3 H153825 6.544 7.228 1.765 0.2503 -0.5680 0.6784 +10422TIP3 H253826 6.541 7.161 1.901 0.3895 -1.7626 0.0973 +10423TIP3 OH253827 4.320 6.104 9.584 -0.4763 0.0325 0.6318 +10423TIP3 H153828 4.305 6.178 9.525 0.8828 -1.1058 -1.2581 +10423TIP3 H253829 4.256 6.039 9.557 0.1076 -0.4731 0.4517 +10424TIP3 OH253830 5.931 5.949 7.403 0.3327 -0.0411 -0.3687 +10424TIP3 H153831 6.003 5.954 7.340 -0.7757 0.4785 -1.6474 +10424TIP3 H253832 5.874 5.880 7.369 -0.0775 -0.0437 0.3022 +10425TIP3 OH253833 1.246 1.357 8.755 0.3887 -0.3119 0.0824 +10425TIP3 H153834 1.286 1.377 8.840 0.7286 -2.0763 0.3652 +10425TIP3 H253835 1.159 1.323 8.777 0.6001 -1.0822 -0.2439 +10426TIP3 OH253836 3.033 5.375 1.068 0.2656 0.3004 0.2476 +10426TIP3 H153837 3.042 5.365 0.973 1.6632 -1.1481 0.4971 +10426TIP3 H253838 2.978 5.301 1.094 0.4645 0.2953 0.6493 +10427TIP3 OH253839 0.878 2.992 7.125 -0.2244 0.1159 -0.0239 +10427TIP3 H153840 0.791 3.029 7.108 -0.3338 -1.2893 -2.9758 +10427TIP3 H253841 0.938 3.066 7.114 -0.8422 0.5675 -0.3782 +10428TIP3 OH253842 6.616 5.307 1.519 0.1629 -0.4597 0.5167 +10428TIP3 H153843 6.601 5.215 1.497 -0.2513 -0.6223 1.4141 +10428TIP3 H253844 6.608 5.311 1.615 -0.7735 0.6616 0.4301 +10429TIP3 OH253845 7.294 6.172 7.555 0.7100 0.2129 0.4850 +10429TIP3 H153846 7.201 6.152 7.544 0.6722 0.4328 0.4135 +10429TIP3 H253847 7.300 6.267 7.550 0.7952 0.2817 1.5904 +10430TIP3 OH253848 0.278 2.441 9.826 -0.2969 0.4531 -0.1820 +10430TIP3 H153849 0.349 2.470 9.884 -0.8687 -0.1103 0.8071 +10430TIP3 H253850 0.313 2.362 9.784 -0.0693 0.5852 -0.2469 +10431TIP3 OH253851 6.824 4.678 0.677 -0.2273 -0.6289 0.0445 +10431TIP3 H153852 6.901 4.665 0.621 0.7320 -0.5518 1.3203 +10431TIP3 H253853 6.780 4.754 0.639 1.0902 0.2035 0.1181 +10432TIP3 OH253854 2.510 1.051 10.054 0.0214 -0.1319 0.8096 +10432TIP3 H153855 2.595 1.092 10.066 -0.2555 0.2350 1.5831 +10432TIP3 H253856 2.518 1.002 9.972 1.3928 -1.2005 1.5552 +10433TIP3 OH253857 4.487 6.391 9.875 -0.3272 -0.1786 0.0207 +10433TIP3 H153858 4.578 6.421 9.883 0.0530 -0.9381 -1.1215 +10433TIP3 H253859 4.494 6.296 9.867 -1.4399 -0.5687 2.6450 +10434TIP3 OH253860 1.323 2.579 2.542 0.1506 -0.1685 -1.0170 +10434TIP3 H153861 1.265 2.522 2.491 2.1960 -1.7535 -1.7136 +10434TIP3 H253862 1.365 2.520 2.605 -0.1591 1.2396 0.5812 +10435TIP3 OH253863 0.377 4.358 1.032 -0.3170 -0.0419 -0.1564 +10435TIP3 H153864 0.306 4.354 0.967 -0.4782 -2.5546 0.0490 +10435TIP3 H253865 0.338 4.321 1.111 0.6385 0.5544 0.6044 +10436TIP3 OH253866 1.661 1.623 9.071 0.0048 -0.3915 -0.7395 +10436TIP3 H153867 1.627 1.666 9.149 1.2642 -0.6943 -0.0049 +10436TIP3 H253868 1.704 1.544 9.104 -0.3145 -1.0462 -1.8416 +10437TIP3 OH253869 2.316 4.738 1.933 -0.0819 0.0657 -0.3110 +10437TIP3 H153870 2.332 4.643 1.930 0.6836 0.1767 -0.0775 +10437TIP3 H253871 2.260 4.755 1.857 -0.3429 -0.5919 -0.2768 +10438TIP3 OH253872 3.672 6.884 0.040 -0.7722 -0.0727 0.0008 +10438TIP3 H153873 3.600 6.946 0.033 -0.2027 0.6611 0.4711 +10438TIP3 H253874 3.686 6.874 0.134 0.7310 0.9827 -0.0829 +10439TIP3 OH253875 3.646 7.052 1.040 0.1393 -0.4165 -0.7440 +10439TIP3 H153876 3.674 6.961 1.030 -0.8706 -1.2425 2.7803 +10439TIP3 H253877 3.724 7.098 1.072 0.6870 0.0703 -2.6495 +10440TIP3 OH253878 2.416 6.064 1.812 -0.0085 0.6226 -0.9304 +10440TIP3 H153879 2.446 6.132 1.752 1.5876 0.1378 -0.7252 +10440TIP3 H253880 2.485 6.059 1.878 -1.1079 0.2439 0.2300 +10441TIP3 OH253881 6.424 4.634 9.105 0.7939 0.1642 -0.0995 +10441TIP3 H153882 6.441 4.721 9.068 0.4432 -0.2372 -1.2381 +10441TIP3 H253883 6.508 4.588 9.095 0.4773 -0.2125 -1.2014 +10442TIP3 OH253884 6.832 7.201 7.571 -0.1644 -0.0562 0.6557 +10442TIP3 H153885 6.784 7.279 7.545 -1.9523 -0.5204 2.3476 +10442TIP3 H253886 6.803 7.133 7.510 0.6947 0.3599 -0.2367 +10443TIP3 OH253887 5.456 4.391 8.957 -0.2725 -0.3550 -0.1336 +10443TIP3 H153888 5.371 4.355 8.929 -0.7725 0.1689 0.6902 +10443TIP3 H253889 5.462 4.368 9.050 0.3800 -0.1747 -0.1282 +10444TIP3 OH253890 0.785 4.747 9.157 0.0788 0.0033 -0.6957 +10444TIP3 H153891 0.745 4.813 9.214 1.3320 0.9479 -0.8431 +10444TIP3 H253892 0.739 4.666 9.177 -1.2473 0.8378 -0.2130 +10445TIP3 OH253893 4.438 4.291 8.907 -0.1744 0.1737 -0.3782 +10445TIP3 H153894 4.376 4.303 8.978 -0.8888 0.4441 -1.0347 +10445TIP3 H253895 4.412 4.356 8.841 2.3609 2.1519 0.3706 +10446TIP3 OH253896 1.674 6.136 10.032 -0.1543 0.2029 0.0929 +10446TIP3 H153897 1.623 6.180 10.100 -0.3548 -2.2236 1.6372 +10446TIP3 H253898 1.765 6.144 10.061 -0.0773 0.5831 -0.2435 +10447TIP3 OH253899 4.812 6.864 0.026 0.5625 -0.2735 0.5987 +10447TIP3 H153900 4.752 6.791 0.011 -0.8737 1.3122 -2.3251 +10447TIP3 H253901 4.757 6.936 0.055 0.9319 1.1719 -1.9935 +10448TIP3 OH253902 2.855 1.994 1.747 -0.1958 -0.0761 -0.8527 +10448TIP3 H153903 2.858 1.947 1.831 1.2579 -1.4575 -1.6181 +10448TIP3 H253904 2.783 1.952 1.699 -0.5138 0.1832 -0.6106 +10449TIP3 OH253905 6.548 7.285 0.950 -0.2247 -0.1447 -0.7295 +10449TIP3 H153906 6.549 7.252 1.040 1.8604 0.9357 -0.3162 +10449TIP3 H253907 6.529 7.207 0.897 -1.1635 -0.8594 0.5866 +10450TIP3 OH253908 1.859 2.471 8.786 0.1497 -0.0239 -0.2565 +10450TIP3 H153909 1.909 2.403 8.832 -0.8857 0.1963 1.2588 +10450TIP3 H253910 1.884 2.553 8.829 0.0836 0.3660 -0.9338 +10451TIP3 OH253911 6.121 1.492 0.578 -0.0884 -0.1266 0.7897 +10451TIP3 H153912 6.097 1.474 0.487 0.0789 -0.1402 0.7489 +10451TIP3 H253913 6.037 1.506 0.622 -0.1979 -0.6749 0.7542 +10452TIP3 OH253914 3.407 1.112 0.246 0.1264 0.2246 0.5166 +10452TIP3 H153915 3.315 1.094 0.227 0.7812 0.4807 -4.4174 +10452TIP3 H253916 3.441 1.029 0.280 -1.6035 -0.3566 0.9315 +10453TIP3 OH253917 0.122 0.933 9.287 0.3993 -0.2870 -0.1957 +10453TIP3 H153918 0.125 1.025 9.312 0.2477 -0.5115 0.6758 +10453TIP3 H253919 0.036 0.922 9.246 0.0838 -0.2187 0.4361 +10454TIP3 OH253920 6.696 0.945 9.565 -0.3308 0.1493 -0.3721 +10454TIP3 H153921 6.718 0.859 9.529 -2.1317 0.0392 -1.3144 +10454TIP3 H253922 6.672 0.928 9.656 -1.3156 -0.4585 -0.7389 +10455TIP3 OH253923 3.758 3.389 9.270 -0.0540 0.3094 0.4215 +10455TIP3 H153924 3.729 3.358 9.356 2.7261 -0.0832 1.3016 +10455TIP3 H253925 3.852 3.399 9.278 0.1316 1.5664 -2.2218 +10456TIP3 OH253926 5.349 4.924 0.939 0.1759 0.0815 0.1281 +10456TIP3 H153927 5.292 4.875 0.880 0.8575 -0.0734 -0.4081 +10456TIP3 H253928 5.402 4.979 0.882 -0.8953 1.8269 0.7361 +10457TIP3 OH253929 3.603 0.968 0.476 -0.3195 -0.0331 0.1961 +10457TIP3 H153930 3.512 0.937 0.468 -1.2850 2.4864 0.6282 +10457TIP3 H253931 3.655 0.888 0.473 -2.5112 -1.5386 -0.5173 +10458TIP3 OH253932 4.734 4.419 9.963 -0.7684 0.4856 -0.4277 +10458TIP3 H153933 4.653 4.370 9.953 -1.6644 1.7914 0.2020 +10458TIP3 H253934 4.801 4.352 9.980 -1.7363 -0.5895 -0.8102 +10459TIP3 OH253935 2.642 5.694 7.557 -0.0368 0.2960 0.0746 +10459TIP3 H153936 2.678 5.620 7.605 1.4337 0.2972 -0.9757 +10459TIP3 H253937 2.716 5.753 7.545 -1.0078 1.5838 0.1902 +10460TIP3 OH253938 1.127 0.573 10.103 0.5052 0.0919 0.2681 +10460TIP3 H153939 1.107 0.610 10.017 -1.2652 -1.2022 0.0604 +10460TIP3 H253940 1.193 0.505 10.085 -0.5481 -0.8338 -0.2639 +10461TIP3 OH253941 0.358 2.645 7.336 0.1542 0.2708 -0.1084 +10461TIP3 H153942 0.416 2.571 7.315 -0.4238 0.3900 -2.3654 +10461TIP3 H253943 0.394 2.718 7.286 -1.4735 0.5297 -0.9757 +10462TIP3 OH253944 0.267 3.796 1.486 -0.0648 -0.2054 0.2138 +10462TIP3 H153945 0.175 3.792 1.509 -0.4965 -0.5461 -1.4691 +10462TIP3 H253946 0.299 3.876 1.528 -0.0716 -2.0005 4.1558 +10463TIP3 OH253947 0.466 5.683 6.685 0.1325 -1.0220 0.4797 +10463TIP3 H153948 0.550 5.719 6.713 0.3366 -1.5941 0.6074 +10463TIP3 H253949 0.487 5.600 6.644 -0.2188 -0.4072 -0.9903 +10464TIP3 OH253950 3.001 1.046 7.337 -0.5016 0.0272 -0.0925 +10464TIP3 H153951 2.912 1.078 7.352 -0.7824 -1.0485 0.6608 +10464TIP3 H253952 3.017 1.062 7.244 -1.7764 -0.4775 -0.4245 +10465TIP3 OH253953 3.921 3.602 2.368 -0.1240 -0.5041 0.8314 +10465TIP3 H153954 3.918 3.524 2.423 1.1481 -0.9309 0.3177 +10465TIP3 H253955 4.014 3.623 2.361 -0.2585 -0.3945 -1.0552 +10466TIP3 OH253956 1.730 3.133 9.217 -0.1598 0.1138 -0.8702 +10466TIP3 H153957 1.778 3.051 9.225 -1.1365 -0.3514 0.9913 +10466TIP3 H253958 1.798 3.199 9.205 0.9512 -0.6106 0.8727 +10467TIP3 OH253959 3.693 0.231 7.990 0.0886 0.2646 0.4318 +10467TIP3 H153960 3.631 0.252 7.920 1.5660 -1.7948 -1.6782 +10467TIP3 H253961 3.779 0.233 7.946 1.0820 -1.1358 2.1750 +10468TIP3 OH253962 5.684 2.294 8.046 0.5779 0.0377 0.0896 +10468TIP3 H153963 5.605 2.327 8.003 -0.5060 0.8359 2.5465 +10468TIP3 H253964 5.652 2.226 8.105 2.1164 -1.5128 -0.7761 +10469TIP3 OH253965 7.037 4.747 2.211 0.0820 0.1187 0.3530 +10469TIP3 H153966 6.968 4.792 2.259 -0.6791 0.2044 -0.7692 +10469TIP3 H253967 6.990 4.683 2.157 0.8935 0.0258 -0.2596 +10470TIP3 OH253968 0.989 2.499 7.505 -0.1344 0.2066 0.9744 +10470TIP3 H153969 1.027 2.452 7.579 0.8906 -0.9551 -0.2337 +10470TIP3 H253970 0.973 2.432 7.439 2.0347 1.5387 -1.0937 +10471TIP3 OH253971 6.427 2.915 7.913 0.3422 0.2623 -0.6237 +10471TIP3 H153972 6.348 2.952 7.952 -0.5472 -1.3724 -0.8029 +10471TIP3 H253973 6.480 2.889 7.989 0.6094 1.0993 -0.5076 +10472TIP3 OH253974 2.893 0.321 1.449 0.4582 -0.0013 0.6516 +10472TIP3 H153975 2.809 0.295 1.486 -0.6264 -2.0384 -2.7893 +10472TIP3 H253976 2.941 0.239 1.437 1.0876 0.6205 -1.4590 +10473TIP3 OH253977 0.850 0.867 1.092 0.5002 -0.2559 -0.5633 +10473TIP3 H153978 0.835 0.846 1.000 0.7419 -0.8189 -0.4782 +10473TIP3 H253979 0.782 0.931 1.113 -2.0605 -2.8991 -0.1357 +10474TIP3 OH253980 5.120 6.650 0.378 0.1596 -0.1701 0.5205 +10474TIP3 H153981 5.098 6.600 0.299 0.6464 -0.1341 0.3618 +10474TIP3 H253982 5.070 6.732 0.369 -0.4092 -0.4953 0.6385 +10475TIP3 OH253983 1.565 0.758 1.250 -0.0647 -0.2579 -0.0766 +10475TIP3 H153984 1.548 0.673 1.291 1.1970 0.8248 3.0440 +10475TIP3 H253985 1.489 0.811 1.274 0.0183 -0.0042 -0.3731 +10476TIP3 OH253986 3.748 4.318 2.017 0.1951 -0.3485 0.4567 +10476TIP3 H153987 3.679 4.380 2.039 -0.3884 -0.3458 -1.2404 +10476TIP3 H253988 3.747 4.255 2.089 -1.1378 0.0054 0.7791 +10477TIP3 OH253989 4.892 7.428 1.989 0.3165 0.0332 0.3846 +10477TIP3 H153990 4.917 7.518 2.009 -1.1966 0.4235 0.7132 +10477TIP3 H253991 4.798 7.425 2.009 -0.0662 -1.1183 -1.3472 +10478TIP3 OH253992 0.738 4.884 3.026 0.2650 -0.2802 0.1724 +10478TIP3 H153993 0.796 4.822 2.981 -0.4354 -0.1851 -0.8835 +10478TIP3 H253994 0.650 4.852 3.007 -0.0794 0.5276 0.3877 +10479TIP3 OH253995 7.511 0.216 7.753 0.7946 0.3521 0.1438 +10479TIP3 H153996 7.514 0.259 7.667 -0.2306 -0.8209 -0.5164 +10479TIP3 H253997 7.534 0.285 7.815 2.1819 1.0862 -1.1024 +10480TIP3 OH253998 4.606 6.660 0.439 -0.1679 -0.2674 0.4794 +10480TIP3 H153999 4.567 6.592 0.384 0.0005 1.1769 -1.5282 +10480TIP3 H254000 4.643 6.724 0.377 1.3375 0.7325 2.2790 +10481TIP3 OH254001 3.447 7.151 9.155 -0.6523 0.3824 -0.2486 +10481TIP3 H154002 3.472 7.074 9.105 1.8906 0.5507 0.5939 +10481TIP3 H254003 3.526 7.206 9.155 -0.9215 0.9351 2.8682 +10482TIP3 OH254004 5.558 2.152 1.399 0.9283 -0.2317 0.2262 +10482TIP3 H154005 5.481 2.136 1.345 0.2576 -0.5863 1.2767 +10482TIP3 H254006 5.546 2.241 1.432 0.4416 -0.6638 1.2344 +10483TIP3 OH254007 2.247 0.957 9.871 -0.0609 0.3348 0.2645 +10483TIP3 H154008 2.306 1.020 9.829 -1.0575 1.0895 -0.0559 +10483TIP3 H254009 2.161 0.975 9.832 0.1241 -3.4361 -2.3310 +10484TIP3 OH254010 2.509 3.230 9.079 0.5845 -0.0332 0.0021 +10484TIP3 H154011 2.430 3.199 9.124 1.0832 -1.1657 0.1381 +10484TIP3 H254012 2.479 3.249 8.990 -0.2297 1.3962 0.5567 +10485TIP3 OH254013 3.241 3.098 7.324 -0.5609 0.0023 0.0964 +10485TIP3 H154014 3.243 3.026 7.388 -3.1116 0.1716 0.4920 +10485TIP3 H254015 3.191 3.167 7.368 -0.2525 1.0856 -1.1910 +10486TIP3 OH254016 4.700 5.007 9.332 0.1044 0.1350 0.1859 +10486TIP3 H154017 4.605 5.011 9.338 0.1775 -0.7438 2.7740 +10486TIP3 H254018 4.717 4.957 9.252 -1.6413 -1.1804 0.5941 +10487TIP3 OH254019 6.640 5.931 0.867 -0.0349 -0.0017 0.1030 +10487TIP3 H154020 6.724 5.977 0.869 0.6316 -1.0049 -1.9193 +10487TIP3 H254021 6.663 5.841 0.840 -1.5331 -0.9075 1.6576 +10488TIP3 OH254022 4.604 7.513 7.582 0.5788 0.0544 -0.1223 +10488TIP3 H154023 4.531 7.451 7.588 0.5461 0.1109 0.0648 +10488TIP3 H254024 4.561 7.598 7.567 0.6388 -0.0208 -0.7625 +10489TIP3 OH254025 6.763 0.431 9.102 -0.3734 0.1313 -0.7261 +10489TIP3 H154026 6.709 0.485 9.045 -1.1675 -1.2577 -1.3405 +10489TIP3 H254027 6.800 0.365 9.043 -0.2992 -0.6378 0.1720 +10490TIP3 OH254028 4.996 1.936 6.928 -0.1010 0.1868 -0.0571 +10490TIP3 H154029 4.998 1.891 7.012 -0.3056 0.5432 0.1434 +10490TIP3 H254030 4.973 2.027 6.950 2.2535 0.8958 -0.2343 +10491TIP3 OH254031 3.579 3.432 1.507 0.2443 0.1618 -0.6565 +10491TIP3 H154032 3.619 3.381 1.437 1.1128 1.1386 -0.8976 +10491TIP3 H254033 3.647 3.493 1.534 -0.8500 1.3850 -0.5773 +10492TIP3 OH254034 7.379 1.067 1.113 0.6883 0.5368 -0.1126 +10492TIP3 H154035 7.320 1.051 1.187 -0.1984 0.5918 -0.7904 +10492TIP3 H254036 7.411 0.981 1.088 0.5509 0.4562 -0.0120 +10493TIP3 OH254037 5.962 3.688 0.555 -0.1612 -0.0871 0.4984 +10493TIP3 H154038 6.055 3.703 0.570 0.1193 0.8692 -1.8986 +10493TIP3 H254039 5.918 3.765 0.590 0.2036 0.6601 -0.6452 +10494TIP3 OH254040 6.593 5.029 8.589 -0.2273 -0.4782 0.5245 +10494TIP3 H154041 6.564 4.983 8.667 -0.7402 -0.3989 0.3857 +10494TIP3 H254042 6.652 5.097 8.622 3.0435 -3.0557 0.5299 +10495TIP3 OH254043 7.042 0.815 1.296 0.0405 0.1362 0.2728 +10495TIP3 H154044 7.081 0.730 1.277 0.9194 0.2875 1.2842 +10495TIP3 H254045 6.960 0.795 1.341 0.1486 -0.1834 0.3286 +10496TIP3 OH254046 4.159 3.084 3.245 0.5865 -0.5234 0.3645 +10496TIP3 H154047 4.129 2.993 3.242 -0.0912 -0.3127 0.6237 +10496TIP3 H254048 4.240 3.080 3.295 -0.9421 -0.6115 3.0158 +10497TIP3 OH254049 5.748 2.589 0.035 0.5087 0.0656 0.4225 +10497TIP3 H154050 5.672 2.633 -0.004 0.4489 0.1149 0.5956 +10497TIP3 H254051 5.755 2.625 0.123 0.0024 -0.8078 0.8407 +10498TIP3 OH254052 2.927 4.474 2.070 -0.2948 0.1034 -0.4851 +10498TIP3 H154053 2.887 4.435 1.993 1.7428 -1.0589 -1.0232 +10498TIP3 H254054 3.011 4.509 2.039 -0.0424 0.8299 0.9283 +10499TIP3 OH254055 6.166 1.287 0.842 0.2049 -0.1275 -0.1582 +10499TIP3 H154056 6.260 1.296 0.855 0.0013 0.7918 0.7484 +10499TIP3 H254057 6.128 1.362 0.887 -0.9898 -0.6714 -0.2294 +10500TIP3 OH254058 2.735 3.455 1.597 0.1124 -0.2388 0.0517 +10500TIP3 H154059 2.724 3.405 1.678 0.5105 -0.8016 -0.2339 +10500TIP3 H254060 2.649 3.494 1.582 0.6156 1.8590 2.0161 +10501TIP3 OH254061 0.727 5.625 9.207 0.0223 -0.1477 0.1176 +10501TIP3 H154062 0.806 5.606 9.257 1.2528 0.3745 -1.5548 +10501TIP3 H254063 0.743 5.588 9.121 -1.3499 0.4304 -0.4185 +10502TIP3 OH254064 5.266 3.170 6.564 -0.0087 0.3887 -0.1291 +10502TIP3 H154065 5.221 3.112 6.503 -0.3934 0.7711 -0.2214 +10502TIP3 H254066 5.260 3.126 6.649 -1.2198 0.7700 0.0013 +10503TIP3 OH254067 4.745 6.166 8.763 -0.3077 0.1484 -0.1237 +10503TIP3 H154068 4.763 6.074 8.783 -1.0498 0.0790 0.2382 +10503TIP3 H254069 4.802 6.215 8.823 0.4587 -0.0595 -0.6586 +10504TIP3 OH254070 3.736 3.414 8.228 0.2281 -0.4989 -0.4882 +10504TIP3 H154071 3.762 3.434 8.138 -0.6552 0.0410 -0.6400 +10504TIP3 H254072 3.732 3.318 8.231 -0.0254 -0.5135 -1.1210 +10505TIP3 OH254073 3.166 2.363 7.720 -0.1149 0.4868 0.0097 +10505TIP3 H154074 3.184 2.391 7.630 0.2131 -1.4230 -0.5582 +10505TIP3 H254075 3.077 2.328 7.716 0.0119 0.1196 0.3373 +10506TIP3 OH254076 0.131 0.573 9.540 -0.1502 0.4539 -0.4438 +10506TIP3 H154077 0.196 0.640 9.560 -1.0407 1.7589 -1.7464 +10506TIP3 H254078 0.158 0.538 9.454 -0.9300 0.7426 -0.8206 +10507TIP3 OH254079 5.115 1.520 9.085 0.8781 -0.1869 -0.2532 +10507TIP3 H154080 5.161 1.495 9.005 0.2193 -0.1981 -0.6366 +10507TIP3 H254081 5.024 1.533 9.057 1.2597 3.5988 -0.3459 +10508TIP3 OH254082 0.835 2.075 9.252 0.6655 -0.6860 0.4241 +10508TIP3 H154083 0.743 2.075 9.225 0.9993 -0.6420 -0.7614 +10508TIP3 H254084 0.836 2.124 9.334 -0.1599 0.6609 -0.3442 +10509TIP3 OH254085 5.352 3.369 1.047 -0.7043 -0.2994 -0.2906 +10509TIP3 H154086 5.422 3.368 0.981 -0.7612 1.0664 -0.4007 +10509TIP3 H254087 5.352 3.280 1.084 -0.0469 -0.8093 -1.4685 +10510TIP3 OH254088 5.685 3.120 2.024 0.2831 -0.7124 -0.1707 +10510TIP3 H154089 5.624 3.173 2.076 1.1644 -0.4436 0.6249 +10510TIP3 H254090 5.667 3.144 1.933 -1.4275 -1.3352 -0.0275 +10511TIP3 OH254091 6.001 1.186 0.661 -0.4496 -0.3797 -0.4564 +10511TIP3 H154092 6.075 1.223 0.709 -0.0934 -1.3490 -0.2151 +10511TIP3 H254093 5.941 1.156 0.730 -0.5093 -0.6672 -0.6318 +10512TIP3 OH254094 2.267 0.639 7.412 -0.2711 0.1116 0.3993 +10512TIP3 H154095 2.276 0.555 7.366 -0.3746 0.6617 -0.6512 +10512TIP3 H254096 2.174 0.661 7.403 0.5062 2.7675 -3.8469 +10513TIP3 OH254097 0.087 0.254 8.482 -0.2110 -0.7802 0.3044 +10513TIP3 H154098 0.055 0.170 8.449 0.7803 -0.2142 -2.3601 +10513TIP3 H254099 0.134 0.292 8.408 -0.5436 2.0928 1.4561 +10514TIP3 OH254100 4.320 1.060 2.017 -0.3133 0.1150 -0.5163 +10514TIP3 H154101 4.299 1.104 2.100 1.4676 -0.4767 0.3058 +10514TIP3 H254102 4.316 0.967 2.038 0.0546 -0.0423 -1.1166 +10515TIP3 OH254103 2.207 4.231 8.206 -0.0627 -0.2347 -0.1340 +10515TIP3 H154104 2.203 4.202 8.298 3.8277 1.9782 0.9288 +10515TIP3 H254105 2.120 4.267 8.189 -0.8348 -0.4828 2.7595 +10516TIP3 OH254106 7.461 6.834 7.819 0.0734 -0.4894 -0.3834 +10516TIP3 H154107 7.436 6.843 7.727 -0.0979 -2.6100 -0.5787 +10516TIP3 H254108 7.481 6.741 7.830 2.7841 0.1340 1.0523 +10517TIP3 OH254109 1.953 7.311 9.270 -0.3564 -0.0620 0.2015 +10517TIP3 H154110 2.023 7.257 9.233 0.2688 0.4745 0.5821 +10517TIP3 H254111 1.897 7.249 9.318 -0.8116 -0.6635 -1.0703 +10518TIP3 OH254112 2.823 4.603 2.607 0.2548 0.0635 0.6535 +10518TIP3 H154113 2.798 4.695 2.603 -1.0781 -0.2001 1.8998 +10518TIP3 H254114 2.904 4.597 2.556 -0.8320 1.4917 -1.3578 +10519TIP3 OH254115 4.068 3.455 8.507 -0.6989 -0.0909 -0.6000 +10519TIP3 H154116 4.092 3.442 8.415 -0.7990 -0.0142 -0.6382 +10519TIP3 H254117 4.061 3.550 8.516 3.4971 0.2730 0.5693 +10520TIP3 OH254118 2.625 3.337 8.705 0.4312 0.1942 -0.2379 +10520TIP3 H154119 2.717 3.319 8.727 0.2041 -0.4939 0.1798 +10520TIP3 H254120 2.590 3.252 8.677 -0.4489 0.1366 0.9607 +10521TIP3 OH254121 3.580 5.236 9.366 0.0345 0.0333 0.3452 +10521TIP3 H154122 3.509 5.243 9.430 -0.5758 0.1800 -0.3266 +10521TIP3 H254123 3.604 5.326 9.347 -0.4270 0.0263 -0.3114 +10522TIP3 OH254124 4.539 4.401 6.484 -0.0302 1.1737 0.2877 +10522TIP3 H154125 4.609 4.390 6.550 0.4946 0.6341 -0.3378 +10522TIP3 H254126 4.546 4.492 6.457 1.3925 0.8030 -0.7732 +10523TIP3 OH254127 5.270 3.859 7.851 0.3985 0.4917 -0.1658 +10523TIP3 H154128 5.300 3.911 7.776 2.1133 -1.3721 -0.8455 +10523TIP3 H254129 5.176 3.849 7.837 0.3265 1.9267 -0.9190 +10524TIP3 OH254130 2.207 2.312 7.699 0.0798 -0.4105 0.1548 +10524TIP3 H154131 2.158 2.230 7.688 0.3191 -0.4651 -0.4984 +10524TIP3 H254132 2.212 2.323 7.794 -2.7651 0.5286 0.2832 +10525TIP3 OH254133 5.216 6.010 9.763 0.0788 0.0731 -0.2783 +10525TIP3 H154134 5.136 5.999 9.815 -0.3636 -1.0313 -1.1428 +10525TIP3 H254135 5.285 6.025 9.828 -0.7063 0.2591 0.5263 +10526TIP3 OH254136 3.536 7.033 2.191 0.1175 -0.7150 0.0453 +10526TIP3 H154137 3.602 7.101 2.206 -1.2304 0.8225 -0.6328 +10526TIP3 H254138 3.529 7.028 2.095 1.0513 -2.7383 0.0290 +10527TIP3 OH254139 1.457 4.766 7.464 0.1783 -0.2379 -0.2865 +10527TIP3 H154140 1.403 4.723 7.398 -1.5704 -1.2746 1.7138 +10527TIP3 H254141 1.419 4.854 7.473 0.7116 0.0708 -0.9451 +10528TIP3 OH254142 2.342 2.166 8.872 -0.2742 -0.0293 -0.7965 +10528TIP3 H154143 2.390 2.205 8.945 0.2661 -0.8444 -0.6959 +10528TIP3 H254144 2.408 2.116 8.824 -1.2814 -2.6899 0.3689 +10529TIP3 OH254145 2.378 6.850 2.279 0.1322 -0.3226 -0.0419 +10529TIP3 H154146 2.358 6.764 2.241 1.2933 -0.6648 0.1025 +10529TIP3 H254147 2.317 6.857 2.353 -0.7156 -0.5481 -0.7067 +10530TIP3 OH254148 3.977 3.853 1.457 -0.2363 -0.2266 0.3339 +10530TIP3 H154149 4.027 3.888 1.383 0.1231 0.9710 1.1227 +10530TIP3 H254150 3.999 3.760 1.459 0.7700 -0.0149 -0.2603 +10531TIP3 OH254151 1.207 6.322 7.122 0.2001 -0.2096 0.1909 +10531TIP3 H154152 1.291 6.299 7.161 0.1240 0.8789 1.0586 +10531TIP3 H254153 1.228 6.393 7.061 0.1338 -1.0544 -0.8476 +10532TIP3 OH254154 3.982 1.330 9.462 -0.4726 -0.0395 0.1018 +10532TIP3 H154155 4.012 1.412 9.500 -0.1207 0.0966 -0.4651 +10532TIP3 H254156 3.930 1.289 9.532 -1.1710 0.9446 0.1909 +10533TIP3 OH254157 1.104 1.749 1.980 0.1501 -0.7367 0.6117 +10533TIP3 H154158 1.068 1.743 1.891 -0.6439 -0.9769 0.9445 +10533TIP3 H254159 1.122 1.842 1.992 0.0453 -0.6712 0.2884 +10534TIP3 OH254160 6.916 5.613 1.900 -0.3808 -0.3006 -0.0506 +10534TIP3 H154161 6.951 5.562 1.827 -0.6331 0.8194 -0.9914 +10534TIP3 H254162 6.842 5.562 1.932 -0.6971 -0.4885 -1.0432 +10535TIP3 OH254163 4.334 7.457 7.604 0.3644 -0.3773 -0.3908 +10535TIP3 H154164 4.365 7.368 7.584 0.3292 -0.0711 -1.9797 +10535TIP3 H254165 4.258 7.468 7.547 -0.5009 0.1730 0.8547 +10536TIP3 OH254166 4.029 2.231 7.940 0.8456 0.4580 -0.1974 +10536TIP3 H154167 4.038 2.199 8.030 -1.2900 -0.1262 -0.1349 +10536TIP3 H254168 4.109 2.281 7.924 0.6410 1.8169 2.5298 +10537TIP3 OH254169 7.243 5.767 6.863 0.2145 -0.1596 0.0949 +10537TIP3 H154170 7.264 5.692 6.919 1.8517 0.2636 0.1117 +10537TIP3 H254171 7.323 5.820 6.864 -0.2441 0.6169 -1.4413 +10538TIP3 OH254172 6.783 5.700 2.421 0.5263 0.3005 -0.5396 +10538TIP3 H154173 6.815 5.701 2.331 0.5449 1.7360 -0.5367 +10538TIP3 H254174 6.717 5.769 2.424 1.0740 0.8046 0.7271 +10539TIP3 OH254175 2.592 0.102 9.329 -0.0210 -0.4129 0.1158 +10539TIP3 H154176 2.580 0.165 9.257 2.2570 -2.2519 -2.0588 +10539TIP3 H254177 2.513 0.111 9.382 -1.2113 2.0137 -1.8388 +10540TIP3 OH254178 6.787 6.105 7.620 -0.6202 0.2203 -0.2777 +10540TIP3 H154179 6.761 6.068 7.536 0.3711 0.0934 -0.5415 +10540TIP3 H254180 6.706 6.139 7.658 -1.0566 0.3840 -1.3342 +10541TIP3 OH254181 5.076 1.894 7.555 -0.0397 -0.5449 -0.5301 +10541TIP3 H154182 5.048 1.814 7.510 0.9392 -0.2658 -1.6839 +10541TIP3 H254183 5.136 1.936 7.493 3.8147 -1.6273 2.1030 +10542TIP3 OH254184 1.071 0.954 9.250 -0.6945 0.1498 -0.0266 +10542TIP3 H154185 1.122 0.957 9.169 -1.0843 0.8619 -0.2541 +10542TIP3 H254186 0.982 0.978 9.224 -1.1325 -0.9576 0.3863 +10543TIP3 OH254187 3.520 1.726 7.606 -0.4787 0.0656 -0.0218 +10543TIP3 H154188 3.538 1.792 7.540 -1.7716 -0.4908 -0.9738 +10543TIP3 H254189 3.575 1.651 7.581 -0.4890 0.0820 -0.0940 +10544TIP3 OH254190 5.185 3.577 2.253 -0.4420 0.4372 0.1599 +10544TIP3 H154191 5.150 3.522 2.324 2.1534 0.2288 1.4116 +10544TIP3 H254192 5.138 3.660 2.262 -1.6067 -0.2595 0.7997 +10545TIP3 OH254193 6.005 5.290 0.075 0.0451 0.4683 -0.2201 +10545TIP3 H154194 6.020 5.255 -0.012 -2.5563 -1.4334 -0.0243 +10545TIP3 H254195 6.018 5.385 0.066 -1.1640 0.4496 -2.9323 +10546TIP3 OH254196 6.162 3.403 0.715 -0.4192 -0.1112 0.4172 +10546TIP3 H154197 6.201 3.490 0.712 -0.9715 0.1368 0.2958 +10546TIP3 H254198 6.175 3.367 0.628 -0.0237 -0.2317 0.5210 +10547TIP3 OH254199 3.070 1.682 7.706 0.8505 0.1803 -0.4738 +10547TIP3 H154200 2.981 1.681 7.670 1.2099 0.2561 -1.3948 +10547TIP3 H254201 3.115 1.750 7.656 0.7592 1.9075 1.6888 +10548TIP3 OH254202 4.471 4.071 0.530 -0.0021 -0.0166 -0.3587 +10548TIP3 H154203 4.378 4.078 0.549 -0.4314 0.2023 -2.3579 +10548TIP3 H254204 4.492 4.149 0.479 1.5115 0.4060 0.8076 +10549TIP3 OH254205 7.065 2.145 7.461 0.6618 -0.0896 0.0741 +10549TIP3 H154206 7.052 2.052 7.480 0.8848 -0.6568 -2.2428 +10549TIP3 H254207 6.984 2.173 7.419 -0.0060 1.2068 2.1234 +10550TIP3 OH254208 4.399 3.129 0.211 -0.4138 -0.0210 -0.1009 +10550TIP3 H154209 4.317 3.082 0.193 -0.5419 -0.2822 1.0895 +10550TIP3 H254210 4.467 3.074 0.173 -0.7466 -0.0454 -0.6757 +10551TIP3 OH254211 5.213 2.528 0.895 -0.7571 0.0971 0.2804 +10551TIP3 H154212 5.190 2.498 0.983 -2.4900 -1.2535 -0.5646 +10551TIP3 H254213 5.138 2.502 0.841 0.1986 1.0198 -1.5693 +10552TIP3 OH254214 4.378 3.146 1.354 -0.0404 -0.7770 -0.6042 +10552TIP3 H154215 4.366 3.227 1.304 1.7929 0.0308 0.1775 +10552TIP3 H254216 4.293 3.132 1.397 -0.4397 0.6273 -0.8765 +10553TIP3 OH254217 4.647 4.109 1.064 -0.9287 -0.1213 0.4647 +10553TIP3 H154218 4.631 4.117 0.970 2.7676 4.2191 -0.1890 +10553TIP3 H254219 4.581 4.166 1.104 -0.7535 0.3327 0.1251 +10554TIP3 OH254220 3.833 5.453 7.530 0.3158 -0.2771 0.3792 +10554TIP3 H154221 3.909 5.412 7.570 1.0726 0.7671 0.0579 +10554TIP3 H254222 3.841 5.432 7.437 -0.5094 -1.2608 0.5195 +10555TIP3 OH254223 4.819 1.362 1.883 -0.0701 0.8429 0.8327 +10555TIP3 H154224 4.724 1.368 1.881 -0.0355 2.0366 1.5121 +10555TIP3 H254225 4.838 1.314 1.963 -0.1095 0.0948 0.3980 +10556TIP3 OH254226 3.963 2.957 1.257 -0.7717 0.3332 -0.2079 +10556TIP3 H154227 3.988 3.039 1.214 -1.5228 0.3975 -0.5408 +10556TIP3 H254228 3.879 2.976 1.300 0.1416 0.3797 1.6451 +10557TIP3 OH254229 0.904 4.853 7.829 0.1183 -0.5347 0.0925 +10557TIP3 H154230 0.951 4.871 7.910 -0.8140 1.3985 0.2613 +10557TIP3 H254231 0.971 4.820 7.769 1.4788 0.9224 0.7308 +10558TIP3 OH254232 7.080 2.175 0.806 0.3738 -0.0157 -0.4940 +10558TIP3 H154233 7.148 2.241 0.791 -1.2365 1.5050 -1.5269 +10558TIP3 H254234 7.057 2.144 0.718 -0.6020 -0.1226 -0.2149 +10559TIP3 OH254235 6.813 3.835 7.671 -0.2450 -0.3339 -0.2201 +10559TIP3 H154236 6.825 3.917 7.624 0.7077 -0.7263 -0.6793 +10559TIP3 H254237 6.735 3.849 7.725 -0.4006 0.6772 -0.7000 +10560TIP3 OH254238 3.007 1.403 1.175 -0.5016 0.2114 0.0210 +10560TIP3 H154239 3.065 1.399 1.251 0.0537 -0.3264 -0.4244 +10560TIP3 H254240 3.007 1.495 1.150 -0.6914 0.3944 0.6692 +10561TIP3 OH254241 2.140 3.840 2.125 -0.4229 -0.2211 0.3788 +10561TIP3 H154242 2.172 3.889 2.048 -1.1786 -0.0672 0.1526 +10561TIP3 H254243 2.126 3.907 2.192 1.3001 -0.4836 1.0413 +10562TIP3 OH254244 4.532 4.753 1.205 0.1051 0.5841 -0.5518 +10562TIP3 H154245 4.590 4.677 1.202 -0.5709 0.0335 0.0306 +10562TIP3 H254246 4.568 4.808 1.275 -0.2857 0.0651 0.0615 +10563TIP3 OH254247 5.083 0.157 1.393 -0.3339 -0.3665 -0.0162 +10563TIP3 H154248 5.031 0.144 1.314 -0.3651 0.1723 -0.0870 +10563TIP3 H254249 5.067 0.248 1.418 -2.0538 -1.1134 1.8580 +10564TIP3 OH254250 7.433 6.582 9.892 -0.2437 0.1212 -0.3908 +10564TIP3 H154251 7.401 6.492 9.886 1.3568 -0.3918 -2.5866 +10564TIP3 H254252 7.366 6.629 9.941 -0.8742 -2.3654 1.2621 +10565TIP3 OH254253 4.693 6.132 10.022 -0.1254 -0.1996 -0.6289 +10565TIP3 H154254 4.617 6.153 10.075 -0.7670 -0.0762 -1.5728 +10565TIP3 H254255 4.662 6.138 9.932 1.1171 0.3356 -1.0507 +10566TIP3 OH254256 5.816 3.449 9.879 0.1371 0.4084 0.2448 +10566TIP3 H154257 5.831 3.540 9.855 1.3642 0.4069 0.9239 +10566TIP3 H254258 5.865 3.438 9.961 1.3471 -1.2746 -0.6575 +10567TIP3 OH254259 3.282 2.067 9.713 0.2357 0.1422 0.7752 +10567TIP3 H154260 3.335 2.117 9.774 0.8945 0.9021 -0.3959 +10567TIP3 H254261 3.328 2.073 9.629 0.6386 -2.8406 0.6616 +10568TIP3 OH254262 0.377 5.150 8.314 -0.5189 0.0599 0.2244 +10568TIP3 H154263 0.308 5.191 8.262 -2.4924 -0.7866 2.0434 +10568TIP3 H254264 0.453 5.207 8.303 -2.3646 2.7181 0.5400 +10569TIP3 OH254265 6.308 3.773 2.224 0.6630 0.5892 0.1189 +10569TIP3 H154266 6.338 3.845 2.169 -2.3467 2.4679 0.7017 +10569TIP3 H254267 6.333 3.799 2.313 0.4733 0.4197 0.2236 +10570TIP3 OH254268 3.000 6.636 8.173 -0.1163 -0.2058 0.5545 +10570TIP3 H154269 3.031 6.546 8.175 -0.5829 -0.4287 -0.7114 +10570TIP3 H254270 3.076 6.688 8.148 0.1075 -0.2659 1.1005 +10571TIP3 OH254271 3.621 1.360 2.923 -0.1521 -0.2370 -0.2931 +10571TIP3 H154272 3.661 1.292 2.869 0.5747 -0.9780 1.1061 +10571TIP3 H254273 3.680 1.368 2.998 -2.2894 -0.9520 1.5951 +10572TIP3 OH254274 5.966 4.869 9.506 -0.0184 0.2206 -0.1044 +10572TIP3 H154275 6.041 4.899 9.558 -0.0375 -0.7619 0.5186 +10572TIP3 H254276 5.946 4.782 9.541 -1.8419 0.6977 0.1527 +10573TIP3 OH254277 2.529 6.882 6.737 -0.6468 0.0106 -0.3650 +10573TIP3 H154278 2.471 6.945 6.780 -0.6168 -0.8473 1.0107 +10573TIP3 H254279 2.470 6.813 6.707 -0.6249 0.4403 -1.4396 +10574TIP3 OH254280 1.791 1.579 7.949 0.0549 -0.0110 0.2432 +10574TIP3 H154281 1.753 1.500 7.909 1.2843 -0.1237 -0.7590 +10574TIP3 H254282 1.868 1.548 7.995 -0.4080 0.3821 1.3189 +10575TIP3 OH254283 0.330 1.421 7.781 0.1513 -0.1634 -0.0891 +10575TIP3 H154284 0.243 1.422 7.740 -0.1969 -1.5875 0.5733 +10575TIP3 H254285 0.356 1.513 7.784 -1.4973 0.3222 0.0499 +10576TIP3 OH254286 3.121 0.484 1.464 -0.0153 0.5090 -0.0878 +10576TIP3 H154287 3.137 0.508 1.556 0.1415 -1.0357 0.3156 +10576TIP3 H254288 3.058 0.413 1.469 2.2114 -1.6699 -0.9540 +10577TIP3 OH254289 4.785 2.941 8.855 -0.1081 0.6714 0.0790 +10577TIP3 H154290 4.872 2.933 8.894 -1.1212 1.5878 2.6954 +10577TIP3 H254291 4.729 2.974 8.925 -2.3791 1.1402 -1.8087 +10578TIP3 OH254292 3.281 2.910 2.901 -0.0507 -0.5228 0.5980 +10578TIP3 H154293 3.199 2.912 2.951 -2.0318 0.0928 -2.3806 +10578TIP3 H254294 3.309 3.002 2.898 0.1086 -0.5700 0.6526 +10579TIP3 OH254295 7.248 2.318 1.664 -0.1534 -0.1669 0.0822 +10579TIP3 H154296 7.162 2.353 1.687 0.5794 1.2857 0.7928 +10579TIP3 H254297 7.270 2.260 1.737 -0.6818 -0.8660 -0.3005 +10580TIP3 OH254298 5.050 1.643 8.319 0.0010 -0.1780 0.0548 +10580TIP3 H154299 5.110 1.677 8.385 0.5843 -2.1612 0.6216 +10580TIP3 H254300 5.073 1.689 8.238 1.7788 -0.3304 0.4443 +10581TIP3 OH254301 7.224 4.303 0.085 0.3655 0.1192 0.5599 +10581TIP3 H154302 7.254 4.379 0.136 -0.6497 0.5176 0.5989 +10581TIP3 H254303 7.266 4.313 -0.000 1.6465 -0.2542 1.1253 +10582TIP3 OH254304 1.517 1.207 0.885 -0.0082 -0.3320 -0.4664 +10582TIP3 H154305 1.536 1.142 0.953 -1.1755 0.4339 0.6456 +10582TIP3 H254306 1.433 1.179 0.848 -0.8972 0.8816 0.5266 +10583TIP3 OH254307 4.005 6.189 3.189 0.7976 0.4760 0.3725 +10583TIP3 H154308 3.986 6.247 3.115 -0.9914 -0.6482 -0.1103 +10583TIP3 H254309 3.945 6.116 3.178 1.2007 -0.2181 2.3994 +10584TIP3 OH254310 0.161 2.063 9.553 0.5956 -0.0550 0.1648 +10584TIP3 H154311 0.137 2.156 9.557 -0.3878 -0.3376 1.7077 +10584TIP3 H254312 0.080 2.018 9.534 1.5153 -0.4998 -3.4012 +10585TIP3 OH254313 0.776 5.079 1.916 0.5255 0.2337 -0.3599 +10585TIP3 H154314 0.712 5.149 1.904 1.0833 0.6902 -0.7575 +10585TIP3 H254315 0.859 5.117 1.885 1.3217 0.2093 1.5662 +10586TIP3 OH254316 6.280 4.916 0.389 -0.3970 -0.0840 -0.5846 +10586TIP3 H154317 6.337 4.862 0.333 0.5828 0.9704 -0.6508 +10586TIP3 H254318 6.192 4.886 0.369 0.1558 -2.1731 -0.0523 +10587TIP3 OH254319 7.503 5.771 9.283 0.2552 -0.1373 0.0240 +10587TIP3 H154320 7.418 5.791 9.322 0.3748 0.2485 0.0923 +10587TIP3 H254321 7.553 5.852 9.293 0.5307 -0.2688 -0.2807 +10588TIP3 OH254322 3.910 1.360 1.663 0.2374 0.4363 -0.3287 +10588TIP3 H154323 3.992 1.371 1.712 -0.1099 -2.6179 1.1535 +10588TIP3 H254324 3.925 1.408 1.582 3.3754 0.2675 0.0093 +10589TIP3 OH254325 6.882 5.772 8.552 0.6124 -0.0867 0.4164 +10589TIP3 H154326 6.800 5.817 8.531 -1.1989 -1.8972 2.9866 +10589TIP3 H254327 6.910 5.734 8.468 -1.3945 0.2893 -0.5025 +10590TIP3 OH254328 6.735 2.588 8.066 0.3236 -0.2000 -0.5363 +10590TIP3 H154329 6.718 2.496 8.083 0.5098 -0.1654 -0.1541 +10590TIP3 H254330 6.649 2.629 8.066 0.3129 -0.2202 0.2169 +10591TIP3 OH254331 2.409 4.969 1.575 0.0041 0.9967 0.0120 +10591TIP3 H154332 2.383 5.036 1.512 0.5758 0.8468 -0.3874 +10591TIP3 H254333 2.437 5.019 1.652 -0.8632 1.1743 0.2201 +10592TIP3 OH254334 4.487 2.343 2.307 -0.2713 0.3207 -0.3161 +10592TIP3 H154335 4.417 2.383 2.358 -2.4036 -0.4164 -2.4365 +10592TIP3 H254336 4.450 2.259 2.278 0.5012 0.9139 -3.4249 +10593TIP3 OH254337 3.964 4.258 9.232 0.3644 -0.5650 0.0451 +10593TIP3 H154338 4.008 4.210 9.302 0.7890 -0.8877 -0.4358 +10593TIP3 H254339 3.997 4.347 9.239 2.3476 -1.1296 -1.2876 +10594TIP3 OH254340 2.321 0.319 0.723 0.8432 -0.1655 0.1421 +10594TIP3 H154341 2.414 0.339 0.721 0.7759 0.0929 -0.4436 +10594TIP3 H254342 2.290 0.336 0.634 0.1323 0.2645 0.4601 +10595TIP3 OH254343 6.248 6.607 1.012 0.4621 0.0991 0.2888 +10595TIP3 H154344 6.211 6.583 1.097 -1.5585 2.2394 0.1272 +10595TIP3 H254345 6.257 6.524 0.965 -2.1515 -0.7985 1.1932 +10596TIP3 OH254346 3.643 0.761 9.608 0.4327 -0.5451 -0.4489 +10596TIP3 H154347 3.645 0.826 9.679 -0.8483 -0.6241 -0.3157 +10596TIP3 H254348 3.670 0.679 9.650 0.1467 -0.4943 -0.1635 +10597TIP3 OH254349 1.201 6.731 0.835 -0.3568 0.5254 0.4798 +10597TIP3 H154350 1.212 6.684 0.752 0.0709 0.2562 0.6863 +10597TIP3 H254351 1.115 6.702 0.866 -0.2929 0.2242 0.3860 +10598TIP3 OH254352 4.734 1.420 8.017 -0.5626 0.0096 0.0701 +10598TIP3 H154353 4.697 1.350 8.070 -0.3671 1.6693 2.5772 +10598TIP3 H254354 4.828 1.415 8.034 -0.6151 1.2707 0.8576 +10599TIP3 OH254355 6.311 4.338 8.159 0.1193 -0.0998 -0.0023 +10599TIP3 H154356 6.345 4.249 8.161 0.4781 0.0054 -0.9746 +10599TIP3 H254357 6.233 4.333 8.103 -0.8660 -0.1259 1.3349 +10600TIP3 OH254358 2.334 1.789 7.454 0.1118 0.4747 0.4147 +10600TIP3 H154359 2.239 1.777 7.449 0.3325 -1.4708 0.1111 +10600TIP3 H254360 2.365 1.778 7.364 0.7945 -1.0081 0.7888 +10601TIP3 OH254361 7.492 0.156 2.427 0.0695 -0.3191 0.0832 +10601TIP3 H154362 7.420 0.145 2.365 -1.3607 1.3350 1.3817 +10601TIP3 H254363 7.526 0.244 2.408 1.1694 -0.7198 0.1160 +10602TIP3 OH254364 7.472 4.688 2.057 -0.2939 -0.0392 0.7943 +10602TIP3 H154365 7.399 4.659 2.002 1.0921 0.0038 -1.1805 +10602TIP3 H254366 7.522 4.608 2.075 0.1571 0.1960 0.6014 +10603TIP3 OH254367 7.146 2.726 9.997 0.0449 -0.1003 -0.5009 +10603TIP3 H154368 7.219 2.725 9.935 0.3237 0.5930 -0.1919 +10603TIP3 H254369 7.106 2.639 9.989 1.0781 -0.5894 -0.4645 +10604TIP3 OH254370 6.584 6.702 10.051 -0.4996 -0.3791 -0.8219 +10604TIP3 H154371 6.657 6.733 10.105 -0.1545 0.7948 -1.9046 +10604TIP3 H254372 6.507 6.742 10.091 -0.1577 1.1583 -1.6176 +10605TIP3 OH254373 1.577 2.096 1.841 -0.1284 -0.4060 -0.6551 +10605TIP3 H154374 1.560 2.002 1.827 -2.1833 -0.4074 1.2828 +10605TIP3 H254375 1.612 2.101 1.930 -0.1634 0.6887 -0.6906 +10606TIP3 OH254376 1.309 1.795 9.022 0.1153 0.2919 0.1771 +10606TIP3 H154377 1.231 1.829 8.980 0.2598 -0.6102 -0.8527 +10606TIP3 H254378 1.340 1.725 8.964 1.5821 0.5080 0.6370 +10607TIP3 OH254379 5.968 0.037 7.347 0.6921 0.2956 0.0354 +10607TIP3 H154380 6.058 0.065 7.334 0.3468 1.4805 0.0530 +10607TIP3 H254381 5.974 -0.055 7.370 1.8699 0.2648 -0.3382 +10608TIP3 OH254382 5.979 5.935 0.997 0.2578 -0.0888 0.1018 +10608TIP3 H154383 5.975 6.000 1.067 -0.2949 -0.2696 0.2462 +10608TIP3 H254384 5.926 5.862 1.029 2.2164 -1.3289 0.6555 +10609TIP3 OH254385 0.079 1.250 0.673 -0.4100 0.3034 0.2501 +10609TIP3 H154386 0.073 1.170 0.726 -1.0934 -0.3411 -0.7547 +10609TIP3 H254387 0.049 1.223 0.586 0.2127 1.4484 -0.3447 +10610TIP3 OH254388 6.221 1.728 1.242 -0.1900 0.3048 -0.2223 +10610TIP3 H154389 6.297 1.707 1.297 -1.5018 1.0694 2.0222 +10610TIP3 H254390 6.188 1.811 1.277 -0.5320 1.3936 -2.8913 +10611TIP3 OH254391 0.376 3.880 1.080 -0.1886 -0.2298 -0.4246 +10611TIP3 H154392 0.431 3.815 1.124 -0.3909 0.8339 1.5180 +10611TIP3 H254393 0.434 3.954 1.066 -0.7003 0.2961 0.1748 +10612TIP3 OH254394 6.109 2.052 2.292 -0.2619 0.1504 -0.3118 +10612TIP3 H154395 6.099 1.979 2.231 0.2677 0.8192 -1.2230 +10612TIP3 H254396 6.200 2.079 2.281 -0.7538 1.6736 -0.8254 +10613TIP3 OH254397 2.708 6.268 2.577 0.0676 -0.2913 0.0560 +10613TIP3 H154398 2.745 6.306 2.656 -3.3258 1.0593 1.1912 +10613TIP3 H254399 2.685 6.178 2.601 -2.2527 0.5405 1.1840 +10614TIP3 OH254400 4.707 1.489 7.345 0.2976 -0.3992 0.8627 +10614TIP3 H154401 4.656 1.453 7.417 -0.4690 -1.8056 -0.3317 +10614TIP3 H254402 4.791 1.443 7.351 0.6486 0.3117 1.5159 +10615TIP3 OH254403 5.852 5.492 10.010 0.4673 -0.7518 0.0257 +10615TIP3 H154404 5.910 5.545 10.065 0.0489 0.0412 -0.2851 +10615TIP3 H254405 5.876 5.516 9.920 -0.3915 -0.3609 -0.1005 +10616TIP3 OH254406 2.157 2.228 1.477 -0.1512 0.2868 -0.0291 +10616TIP3 H154407 2.112 2.155 1.519 1.0716 -0.1581 0.5496 +10616TIP3 H254408 2.199 2.190 1.400 -1.4359 0.8719 -1.0476 +10617TIP3 OH254409 0.184 6.778 1.106 -0.1789 0.2418 -0.5815 +10617TIP3 H154410 0.104 6.727 1.112 -0.6384 0.9626 -0.4536 +10617TIP3 H254411 0.155 6.867 1.085 0.5340 0.6640 0.1563 +10618TIP3 OH254412 4.463 2.450 7.861 -0.0084 0.1597 0.8651 +10618TIP3 H154413 4.444 2.498 7.780 1.2999 0.4447 0.7009 +10618TIP3 H254414 4.472 2.359 7.833 -0.3769 0.1344 0.8266 +10619TIP3 OH254415 2.071 3.345 0.908 0.1140 -0.1845 0.3541 +10619TIP3 H154416 1.975 3.343 0.902 0.1627 0.7053 -1.3250 +10619TIP3 H254417 2.096 3.430 0.871 1.5789 -0.6099 0.2966 +10620TIP3 OH254418 3.629 0.098 9.457 -0.3502 0.5727 -0.7074 +10620TIP3 H154419 3.654 0.190 9.459 2.9936 -0.1754 -1.4907 +10620TIP3 H254420 3.624 0.072 9.549 0.6227 1.1364 -0.4838 +10621TIP3 OH254421 7.236 0.472 2.102 0.2694 0.5552 -1.3629 +10621TIP3 H154422 7.225 0.567 2.111 -0.9931 0.2430 1.1119 +10621TIP3 H254423 7.152 0.441 2.068 -0.4045 0.0717 0.6113 +10622TIP3 OH254424 6.874 7.386 7.245 0.0585 0.4002 0.3473 +10622TIP3 H154425 6.913 7.312 7.291 -0.5541 1.9144 3.5400 +10622TIP3 H254426 6.939 7.456 7.252 -0.3435 0.8855 -0.5602 +10623TIP3 OH254427 3.656 7.018 0.526 0.0968 0.1283 0.0406 +10623TIP3 H154428 3.564 7.004 0.547 -0.4912 1.8280 -1.1939 +10623TIP3 H254429 3.670 7.112 0.538 0.7457 0.5259 -3.0161 +10624TIP3 OH254430 5.463 5.179 1.525 0.3555 -0.2141 -0.1354 +10624TIP3 H154431 5.466 5.262 1.476 2.0464 -0.7281 -0.9928 +10624TIP3 H254432 5.436 5.114 1.460 1.3558 -0.6988 -0.0863 +10625TIP3 OH254433 6.253 5.533 0.276 0.5261 -0.4454 0.4818 +10625TIP3 H154434 6.212 5.512 0.360 -0.3661 -0.1170 0.1402 +10625TIP3 H254435 6.292 5.451 0.247 -0.8565 -1.0660 0.2954 +10626TIP3 OH254436 2.535 3.077 0.623 0.2677 0.6945 0.0884 +10626TIP3 H154437 2.467 3.057 0.559 0.6237 1.3365 -0.4986 +10626TIP3 H254438 2.498 3.149 0.675 -0.1210 0.0133 0.7821 +10627TIP3 OH254439 5.305 6.530 0.533 0.1394 -0.4226 0.3421 +10627TIP3 H154440 5.370 6.599 0.528 0.7676 -1.0008 0.3368 +10627TIP3 H254441 5.226 6.569 0.496 -0.2137 1.0481 2.4631 +10628TIP3 OH254442 0.015 0.049 2.170 -0.6969 -0.5490 -0.3864 +10628TIP3 H154443 -0.018 0.133 2.203 -0.9080 -0.4843 -0.7585 +10628TIP3 H254444 -0.006 -0.014 2.238 -1.6985 -0.5311 -0.6690 +10629TIP3 OH254445 2.536 3.699 0.648 -0.6150 0.1903 -0.1701 +10629TIP3 H154446 2.526 3.790 0.678 -1.5308 -0.3507 1.2802 +10629TIP3 H254447 2.493 3.698 0.563 -0.8679 1.0510 -0.0699 +10630TIP3 OH254448 2.376 1.714 2.479 -0.0186 -0.1178 0.1615 +10630TIP3 H154449 2.323 1.660 2.420 1.0852 1.6689 -2.6480 +10630TIP3 H254450 2.316 1.782 2.509 0.0455 0.4704 -1.0187 +10631TIP3 OH254451 5.803 3.498 0.787 0.4493 0.3675 -0.3668 +10631TIP3 H154452 5.805 3.589 0.816 -1.1449 -0.0758 1.2906 +10631TIP3 H254453 5.854 3.498 0.705 1.2897 2.5359 0.0845 +10632TIP3 OH254454 0.603 3.067 3.277 0.0292 0.1419 0.3542 +10632TIP3 H154455 0.522 3.058 3.227 1.2531 -0.4082 -1.6247 +10632TIP3 H254456 0.635 2.977 3.287 2.7869 0.5164 -3.1682 +10633TIP3 OH254457 4.245 0.719 7.226 -0.1677 0.1852 0.2415 +10633TIP3 H154458 4.235 0.757 7.314 -1.8433 0.2629 0.0486 +10633TIP3 H254459 4.160 0.732 7.184 0.6016 0.1353 -1.4055 +10634TIP3 OH254460 6.067 2.067 8.190 -0.1359 -0.2318 -0.2586 +10634TIP3 H154461 6.129 2.118 8.242 -0.0796 -0.3228 -0.2371 +10634TIP3 H254462 6.112 2.054 8.106 -1.4250 2.6526 -1.5795 +10635TIP3 OH254463 6.995 0.929 1.787 -0.3397 0.4585 0.4768 +10635TIP3 H154464 6.955 0.872 1.721 0.8579 -0.4481 0.4900 +10635TIP3 H254465 6.938 1.006 1.790 -0.8867 0.1552 -1.0111 +10636TIP3 OH254466 5.027 2.165 1.072 -0.0984 0.4998 -0.2131 +10636TIP3 H154467 4.968 2.123 1.136 -0.7578 0.9239 -0.5327 +10636TIP3 H254468 4.972 2.178 0.994 1.2016 -1.8553 -1.6467 +10637TIP3 OH254469 6.890 6.456 1.244 0.4646 -0.3711 0.5193 +10637TIP3 H154470 6.897 6.394 1.317 0.8157 0.0238 0.8282 +10637TIP3 H254471 6.981 6.470 1.217 0.2595 -2.1305 -1.3900 +10638TIP3 OH254472 6.052 7.015 9.736 0.0157 -0.0899 0.4994 +10638TIP3 H154473 6.137 7.019 9.693 0.9361 -1.6878 2.0508 +10638TIP3 H254474 6.043 7.099 9.781 0.2858 0.4778 -0.4768 +10639TIP3 OH254475 0.027 2.697 3.227 0.4575 -0.0563 -0.2615 +10639TIP3 H154476 0.093 2.755 3.266 -1.4830 1.9497 0.2938 +10639TIP3 H254477 0.066 2.667 3.145 1.5060 2.2488 -0.6865 +10640TIP3 OH254478 2.921 4.913 1.289 -0.4730 -0.2588 0.5707 +10640TIP3 H154479 2.870 4.931 1.368 -0.5254 0.3937 0.3869 +10640TIP3 H254480 2.908 4.989 1.233 -1.6921 -1.3806 -0.7440 +10641TIP3 OH254481 0.925 4.175 2.578 -0.4225 0.8767 -0.6712 +10641TIP3 H154482 0.957 4.085 2.579 0.0477 0.9949 2.0909 +10641TIP3 H254483 0.919 4.200 2.670 -0.0872 3.8436 -1.3412 +10642TIP3 OH254484 7.338 1.259 9.711 -0.1488 -0.2053 -0.5993 +10642TIP3 H154485 7.316 1.279 9.802 3.6681 1.2272 0.1924 +10642TIP3 H254486 7.323 1.165 9.703 -0.8071 -0.3180 1.4264 +10643TIP3 OH254487 4.271 5.263 0.084 -0.0019 0.1628 -0.1261 +10643TIP3 H154488 4.200 5.259 0.148 0.6815 1.1648 0.7243 +10643TIP3 H254489 4.303 5.173 0.078 0.4056 0.1697 1.5274 +10644TIP3 OH254490 3.335 2.799 1.858 -0.1645 0.4450 -0.2980 +10644TIP3 H154491 3.290 2.716 1.842 0.0193 0.7301 -2.5358 +10644TIP3 H254492 3.275 2.848 1.914 -1.1890 -0.4012 -0.6279 +10645TIP3 OH254493 6.301 6.568 9.290 0.2088 -0.1262 0.1474 +10645TIP3 H154494 6.253 6.505 9.343 0.1155 -0.0197 0.1902 +10645TIP3 H254495 6.380 6.522 9.263 0.3102 -0.1422 0.4745 +10646TIP3 OH254496 3.835 1.074 0.939 0.3663 0.5344 0.1873 +10646TIP3 H154497 3.820 1.080 0.845 1.7934 2.9015 0.0199 +10646TIP3 H254498 3.749 1.058 0.977 -0.3345 0.2211 -1.4738 +10647TIP3 OH254499 6.154 6.454 7.277 -0.1986 -0.1844 -0.2930 +10647TIP3 H154500 6.225 6.394 7.257 -0.2155 -0.2137 -0.2638 +10647TIP3 H254501 6.104 6.410 7.346 0.4033 0.3391 0.4998 +10648TIP3 OH254502 2.767 3.599 9.520 -0.1602 0.5942 -0.2128 +10648TIP3 H154503 2.787 3.541 9.446 0.1421 0.3676 0.0399 +10648TIP3 H254504 2.759 3.686 9.481 -0.5458 0.3972 -0.5872 +10649TIP3 OH254505 1.896 3.144 8.845 -0.3975 0.6961 0.3667 +10649TIP3 H154506 1.920 3.164 8.754 4.1745 1.5599 1.5166 +10649TIP3 H254507 1.856 3.225 8.877 -0.1352 1.1276 -0.3526 +10650TIP3 OH254508 6.297 4.493 1.716 0.6498 -0.1305 -0.0773 +10650TIP3 H154509 6.356 4.454 1.652 2.9968 1.1541 1.1984 +10650TIP3 H254510 6.242 4.420 1.746 2.3013 -1.6206 -0.5582 +10651TIP3 OH254511 0.561 3.124 9.112 -0.3857 0.1369 0.2504 +10651TIP3 H154512 0.643 3.164 9.140 -0.1125 0.8563 -1.4514 +10651TIP3 H254513 0.503 3.198 9.094 -0.7553 -0.3056 -0.4311 +10652TIP3 OH254514 4.555 3.172 9.195 -0.1742 0.4554 0.5086 +10652TIP3 H154515 4.535 3.172 9.289 -0.3945 0.7973 0.4657 +10652TIP3 H254516 4.470 3.157 9.153 0.0653 -0.5996 0.3846 +10653TIP3 OH254517 4.440 5.815 1.500 0.5712 -0.2366 0.2344 +10653TIP3 H154518 4.412 5.742 1.445 1.0826 0.3765 -0.8850 +10653TIP3 H254519 4.528 5.791 1.529 0.1766 -0.7055 1.0733 +10654TIP3 OH254520 0.998 7.545 1.924 0.0530 0.3079 -0.3549 +10654TIP3 H154521 1.020 7.623 1.976 0.0016 0.2820 -0.2946 +10654TIP3 H254522 1.062 7.546 1.853 0.1716 0.3010 -0.2482 +10655TIP3 OH254523 1.683 7.432 8.538 -0.9122 -0.0276 -0.2595 +10655TIP3 H154524 1.777 7.440 8.525 -1.2471 0.9281 -2.4835 +10655TIP3 H254525 1.672 7.441 8.633 1.2333 -0.5423 0.0994 +10656TIP3 OH254526 2.841 6.978 2.283 0.0955 -0.0769 -0.0817 +10656TIP3 H154527 2.870 6.895 2.320 -1.2087 -0.6419 -0.2556 +10656TIP3 H254528 2.792 6.953 2.204 -0.3581 0.8484 -0.1076 +10657TIP3 OH254529 4.814 7.532 0.310 -0.8605 0.0005 0.5330 +10657TIP3 H154530 4.860 7.547 0.392 0.3467 -0.9957 0.0598 +10657TIP3 H254531 4.848 7.599 0.250 1.1609 -1.6258 -0.2504 +10658TIP3 OH254532 3.743 1.414 0.320 0.4349 -0.0589 -0.5328 +10658TIP3 H154533 3.831 1.380 0.303 0.7569 0.0639 0.7814 +10658TIP3 H254534 3.755 1.509 0.326 -0.2567 0.2579 -2.9714 +10659TIP3 OH254535 4.702 4.580 0.837 -0.3315 0.0006 -0.3781 +10659TIP3 H154536 4.708 4.531 0.755 -0.9756 0.5049 -0.7382 +10659TIP3 H254537 4.787 4.624 0.845 -1.1251 2.0828 -2.1777 +10660TIP3 OH254538 6.383 6.631 7.974 0.1884 0.4242 -0.0046 +10660TIP3 H154539 6.381 6.722 8.005 -0.5765 -0.2143 1.9519 +10660TIP3 H254540 6.364 6.579 8.051 1.6535 -1.5005 -0.8507 +10661TIP3 OH254541 6.238 1.949 8.710 0.2658 0.0070 0.5313 +10661TIP3 H154542 6.233 1.869 8.762 2.8300 0.7499 2.0999 +10661TIP3 H254543 6.164 1.943 8.650 0.0381 -3.2489 0.9484 +10662TIP3 OH254544 4.837 5.750 7.420 0.3862 0.0234 0.2126 +10662TIP3 H154545 4.912 5.740 7.478 0.4076 0.5542 0.2770 +10662TIP3 H254546 4.868 5.805 7.348 0.5896 -1.2671 -0.7243 +10663TIP3 OH254547 1.074 4.357 8.626 -0.9289 0.1817 -0.4370 +10663TIP3 H154548 1.093 4.439 8.581 1.2953 2.3271 3.7919 +10663TIP3 H254549 1.159 4.313 8.631 -1.1314 -0.0586 1.3887 +10664TIP3 OH254550 6.857 1.684 7.388 -0.6277 -0.4520 -0.0407 +10664TIP3 H154551 6.803 1.756 7.355 0.1577 -1.2111 -3.4057 +10664TIP3 H254552 6.933 1.683 7.330 1.4579 -1.4572 2.4997 +10665TIP3 OH254553 2.537 4.895 1.277 -0.6367 0.1103 -0.0953 +10665TIP3 H154554 2.565 4.899 1.369 -0.6652 -0.6276 -0.0452 +10665TIP3 H254555 2.610 4.852 1.233 -1.3891 -1.2482 -0.0788 +10666TIP3 OH254556 1.813 6.252 7.906 0.7684 -0.6134 0.1026 +10666TIP3 H154557 1.796 6.235 7.999 0.3938 -2.9579 -0.3210 +10666TIP3 H254558 1.908 6.257 7.899 0.7938 -0.3257 0.6203 +10667TIP3 OH254559 6.452 0.587 9.299 -0.0155 0.2002 -0.0459 +10667TIP3 H154560 6.443 0.514 9.238 1.4418 0.1783 -0.2736 +10667TIP3 H254561 6.375 0.641 9.283 0.0406 -0.1019 -1.4938 +10668TIP3 OH254562 5.478 5.896 8.022 0.2468 -0.3013 -0.4178 +10668TIP3 H154563 5.415 5.920 7.954 -2.5379 -1.8686 1.4476 +10668TIP3 H254564 5.429 5.902 8.104 3.0405 0.0522 1.3666 +10669TIP3 OH254565 3.581 6.515 9.668 -0.0461 0.9613 0.5044 +10669TIP3 H154566 3.648 6.506 9.736 0.8902 1.6475 -0.2927 +10669TIP3 H254567 3.550 6.605 9.676 0.1788 1.0966 -0.0485 +10670TIP3 OH254568 6.075 0.435 1.148 -0.2222 0.6590 -0.3090 +10670TIP3 H154569 6.122 0.362 1.189 -0.7623 0.0072 -0.8315 +10670TIP3 H254570 6.035 0.481 1.221 -1.3208 -0.5918 -0.0911 +10671TIP3 OH254571 1.439 5.519 6.779 -0.2675 0.1516 0.9000 +10671TIP3 H154572 1.363 5.463 6.790 0.0543 -0.1661 1.5951 +10671TIP3 H254573 1.451 5.561 6.865 0.4178 0.0862 0.8425 +10672TIP3 OH254574 3.182 3.453 7.997 0.3900 -0.2583 -0.3080 +10672TIP3 H154575 3.192 3.546 7.978 -1.3250 0.4918 2.0038 +10672TIP3 H254576 3.198 3.409 7.913 0.0859 2.1760 -1.7268 +10673TIP3 OH254577 2.661 3.379 7.858 0.1883 -0.3298 -0.1085 +10673TIP3 H154578 2.747 3.409 7.887 -0.5523 -0.2376 2.2235 +10673TIP3 H254579 2.656 3.404 7.766 2.5184 -0.0676 -0.2214 +10674TIP3 OH254580 3.577 1.624 0.467 0.1934 0.1721 0.4201 +10674TIP3 H154581 3.527 1.575 0.532 -0.6849 1.1305 0.4869 +10674TIP3 H254582 3.559 1.580 0.384 -0.0921 0.0116 0.5666 +10675TIP3 OH254583 4.614 1.147 2.164 -0.6596 -0.4612 0.6162 +10675TIP3 H154584 4.625 1.159 2.070 -4.3002 -0.8263 -0.0028 +10675TIP3 H254585 4.597 1.054 2.174 0.1270 -0.5057 1.7468 +10676TIP3 OH254586 0.043 5.607 0.904 -0.5919 -0.0934 0.1921 +10676TIP3 H154587 -0.000 5.525 0.930 2.0312 -2.0141 -1.0399 +10676TIP3 H254588 0.050 5.601 0.809 1.0244 0.8052 0.2242 +10677TIP3 OH254589 1.504 6.705 9.837 -0.3452 -0.1195 0.8075 +10677TIP3 H154590 1.550 6.623 9.854 2.1931 1.3657 1.5454 +10677TIP3 H254591 1.481 6.701 9.744 2.6684 -0.3410 -0.0198 +10678TIP3 OH254592 3.015 3.297 7.391 0.3484 0.2664 0.2432 +10678TIP3 H154593 3.033 3.369 7.329 2.3717 0.2149 0.6881 +10678TIP3 H254594 2.991 3.341 7.472 1.8614 0.4931 0.5961 +10679TIP3 OH254595 1.162 5.839 9.442 -0.9664 -0.2141 0.1218 +10679TIP3 H154596 1.067 5.834 9.441 -1.0392 -0.4207 2.2396 +10679TIP3 H254597 1.190 5.794 9.363 -2.5953 -1.7417 0.3621 +10680TIP3 OH254598 6.446 2.564 6.978 -0.4667 -0.5955 -0.1068 +10680TIP3 H154599 6.529 2.520 6.995 -0.3721 -0.4989 -0.3209 +10680TIP3 H254600 6.467 2.657 6.976 0.1078 -0.6696 -3.6953 +10681TIP3 OH254601 4.393 7.393 9.725 -0.0115 -0.3629 -0.2412 +10681TIP3 H154602 4.485 7.416 9.716 0.0929 -1.0827 -1.0909 +10681TIP3 H254603 4.392 7.297 9.734 -0.7422 -0.4673 -1.2850 +10682TIP3 OH254604 3.640 7.007 1.663 0.2023 -0.0433 -0.1462 +10682TIP3 H154605 3.647 6.973 1.574 0.4120 -0.7308 0.1248 +10682TIP3 H254606 3.561 6.966 1.699 0.4035 -0.1746 0.1548 +10683TIP3 OH254607 0.414 4.157 7.530 -0.5898 -0.1310 0.5661 +10683TIP3 H154608 0.475 4.112 7.471 0.7676 1.0823 0.9816 +10683TIP3 H254609 0.469 4.217 7.579 -1.8164 -0.5218 2.5190 +10684TIP3 OH254610 2.101 3.374 1.888 -0.0723 -0.1604 0.1253 +10684TIP3 H154611 2.018 3.353 1.932 -0.6383 -3.1502 -2.0653 +10684TIP3 H254612 2.167 3.323 1.936 0.0759 0.1283 0.2326 +10685TIP3 OH254613 4.851 7.324 8.668 0.1167 -0.4991 -0.3592 +10685TIP3 H154614 4.926 7.273 8.635 1.0677 -0.0904 1.0902 +10685TIP3 H254615 4.850 7.402 8.612 2.0413 0.4456 0.7984 +10686TIP3 OH254616 2.145 1.921 1.478 -0.3031 -0.7482 -0.2513 +10686TIP3 H154617 2.223 1.958 1.438 -0.8047 -1.8268 -2.3665 +10686TIP3 H254618 2.177 1.845 1.528 0.3195 0.5830 1.4733 +10687TIP3 OH254619 4.337 4.950 1.582 0.1451 0.2334 -0.0033 +10687TIP3 H154620 4.308 5.040 1.602 -0.4482 -0.2086 1.2755 +10687TIP3 H254621 4.258 4.907 1.549 0.4954 0.2428 -0.8655 +10688TIP3 OH254622 5.396 0.326 1.795 -0.0094 -0.0395 0.1964 +10688TIP3 H154623 5.445 0.325 1.877 0.7379 0.3605 -0.2404 +10688TIP3 H254624 5.325 0.388 1.810 -1.6138 -2.0500 1.5059 +10689TIP3 OH254625 4.793 1.031 0.920 0.3064 -0.0394 0.2126 +10689TIP3 H154626 4.791 1.056 1.012 1.0912 1.5981 -0.1708 +10689TIP3 H254627 4.719 0.971 0.909 0.3820 -0.5029 1.9504 +10690TIP3 OH254628 4.550 1.948 6.179 -0.1433 0.0864 0.0206 +10690TIP3 H154629 4.485 2.018 6.171 0.4847 1.0319 2.3603 +10690TIP3 H254630 4.530 1.889 6.107 -1.4509 2.0654 -1.3553 +10691TIP3 OH254631 1.222 5.050 9.606 0.5698 -0.1723 0.0885 +10691TIP3 H154632 1.189 4.964 9.633 -2.2803 -0.2494 -2.9681 +10691TIP3 H254633 1.289 5.030 9.542 -0.0388 -0.1671 -0.5642 +10692TIP3 OH254634 1.683 6.984 7.881 0.0190 0.1691 -0.1685 +10692TIP3 H154635 1.692 7.080 7.882 -1.3207 0.3259 -1.3201 +10692TIP3 H254636 1.666 6.962 7.972 2.5623 0.7538 0.5378 +10693TIP3 OH254637 5.681 2.042 2.211 0.4707 0.1710 -0.5357 +10693TIP3 H154638 5.722 1.982 2.274 -0.2535 0.4696 0.2399 +10693TIP3 H254639 5.587 2.033 2.228 0.3271 1.1247 -0.7813 +10694TIP3 OH254640 5.603 5.538 8.361 -0.0344 0.1228 0.3109 +10694TIP3 H154641 5.608 5.550 8.267 0.3662 -1.8878 0.0158 +10694TIP3 H254642 5.673 5.475 8.381 -0.2012 0.3951 1.9291 +10695TIP3 OH254643 1.903 2.468 7.118 -0.1518 -0.1122 -0.3111 +10695TIP3 H154644 1.924 2.380 7.150 0.9432 0.2442 -0.0261 +10695TIP3 H254645 1.810 2.463 7.097 -0.4181 -0.9850 0.9070 +10696TIP3 OH254646 2.192 1.464 7.530 -0.8812 -0.0316 -0.0110 +10696TIP3 H154647 2.264 1.437 7.472 -0.8064 0.5206 -0.1838 +10696TIP3 H254648 2.183 1.558 7.514 -0.6333 0.2069 1.1262 +10697TIP3 OH254649 0.947 4.388 9.313 0.6238 0.5254 -0.0101 +10697TIP3 H154650 0.979 4.456 9.254 0.5367 0.3937 -0.2101 +10697TIP3 H254651 0.969 4.306 9.269 0.8903 0.4215 0.3147 +10698TIP3 OH254652 5.752 6.444 1.556 0.2723 -0.0423 -0.6054 +10698TIP3 H154653 5.688 6.454 1.626 -1.3283 0.1966 -2.0360 +10698TIP3 H254654 5.774 6.351 1.556 -0.0657 -0.1228 -0.0848 +10699TIP3 OH254655 2.091 5.137 2.293 -0.0044 -0.4129 0.3145 +10699TIP3 H154656 2.177 5.166 2.321 -0.2858 -0.6200 1.4491 +10699TIP3 H254657 2.034 5.213 2.307 0.0937 -0.0719 -1.0207 +10700TIP3 OH254658 1.189 2.634 0.837 0.1779 -0.8556 -0.5031 +10700TIP3 H154659 1.209 2.558 0.783 1.0985 0.8143 -2.6868 +10700TIP3 H254660 1.274 2.674 0.855 -0.3842 1.2694 -2.0587 +10701TIP3 OH254661 1.663 5.002 8.258 0.3177 -0.1122 0.2899 +10701TIP3 H154662 1.692 5.070 8.319 0.9830 0.0722 -0.2237 +10701TIP3 H254663 1.585 4.964 8.300 1.4971 -0.8797 1.9188 +10702TIP3 OH254664 5.605 2.840 7.544 0.4088 0.2839 0.2844 +10702TIP3 H154665 5.534 2.802 7.492 0.8315 -1.3454 0.8335 +10702TIP3 H254666 5.649 2.765 7.582 2.1257 1.2887 0.3801 +10703TIP3 OH254667 4.153 2.164 7.024 -0.0926 -0.8379 0.3872 +10703TIP3 H154668 4.226 2.210 7.066 -0.6412 -0.3222 0.7754 +10703TIP3 H254669 4.091 2.232 7.002 0.1775 -1.0932 -1.2874 +10704TIP3 OH254670 7.094 6.305 7.851 -0.2360 0.1896 0.7336 +10704TIP3 H154671 7.115 6.386 7.897 -2.4135 0.5206 1.2704 +10704TIP3 H254672 7.107 6.325 7.759 0.0823 0.8704 0.9209 +10705TIP3 OH254673 3.061 0.922 1.333 0.0969 1.0730 0.4721 +10705TIP3 H154674 3.112 0.866 1.275 0.3650 0.4108 1.3164 +10705TIP3 H254675 2.983 0.945 1.283 -0.2394 -0.4407 0.2605 +10706TIP3 OH254676 5.277 1.356 1.603 0.0383 0.1074 -0.1293 +10706TIP3 H154677 5.263 1.263 1.622 1.6888 0.0230 0.9145 +10706TIP3 H254678 5.292 1.395 1.689 2.4283 0.7316 -0.7458 +10707TIP3 OH254679 4.272 1.988 8.365 -0.2554 -0.1762 -0.5016 +10707TIP3 H154680 4.272 1.915 8.427 2.3661 0.6785 0.6602 +10707TIP3 H254681 4.220 2.056 8.406 -1.1277 -0.7113 -0.7096 +10708TIP3 OH254682 0.088 2.687 1.895 0.3834 0.5077 -0.3296 +10708TIP3 H154683 0.119 2.775 1.875 -1.7524 1.0332 -1.6299 +10708TIP3 H254684 0.069 2.648 1.810 1.0096 -1.1301 0.2427 +10709TIP3 OH254685 1.663 3.818 2.747 0.0823 0.3872 0.2751 +10709TIP3 H154686 1.590 3.783 2.797 -0.2148 0.2673 -0.2303 +10709TIP3 H254687 1.741 3.794 2.797 -0.2806 1.6727 1.5197 +10710TIP3 OH254688 4.078 6.703 2.029 0.3972 -0.0635 -0.2664 +10710TIP3 H154689 4.084 6.612 2.058 -2.0560 -0.0041 0.6384 +10710TIP3 H254690 4.034 6.748 2.100 0.4170 1.5749 -1.2510 +10711TIP3 OH254691 3.093 7.505 1.952 -0.3962 0.9364 -0.8505 +10711TIP3 H154692 3.112 7.597 1.936 0.1302 1.0504 0.3446 +10711TIP3 H254693 3.036 7.504 2.028 0.1208 0.2583 -0.4535 +10712TIP3 OH254694 3.679 7.257 8.322 -0.5697 0.1790 0.0819 +10712TIP3 H154695 3.755 7.295 8.366 -1.5232 0.0780 1.8994 +10712TIP3 H254696 3.712 7.175 8.285 0.3904 0.5119 0.1601 +10713TIP3 OH254697 2.073 3.485 7.709 0.4312 0.0583 -0.2210 +10713TIP3 H154698 2.076 3.526 7.622 0.9923 -1.0575 -0.7635 +10713TIP3 H254699 2.162 3.495 7.743 -0.0099 1.2683 0.6243 +10714TIP3 OH254700 7.003 2.156 9.777 -0.3206 -0.1602 -0.8703 +10714TIP3 H154701 6.931 2.102 9.809 -1.6820 0.8227 -2.1284 +10714TIP3 H254702 7.016 2.221 9.846 -2.8731 1.6205 -1.8861 +10715TIP3 OH254703 6.088 1.242 2.567 0.1234 -0.4641 0.1344 +10715TIP3 H154704 6.029 1.173 2.534 -0.7540 -1.1368 2.8599 +10715TIP3 H254705 6.143 1.264 2.492 -0.2536 -3.3966 -1.1439 +10716TIP3 OH254706 6.178 3.241 8.457 0.3885 0.5348 -0.2087 +10716TIP3 H154707 6.085 3.245 8.435 0.6676 0.7487 -1.4555 +10716TIP3 H254708 6.221 3.220 8.374 1.5580 1.7106 0.0535 +10717TIP3 OH254709 4.623 0.419 2.834 0.3787 -0.3643 0.2935 +10717TIP3 H154710 4.695 0.473 2.799 -1.0478 -0.0031 -2.3561 +10717TIP3 H254711 4.596 0.464 2.914 1.2541 1.1004 -0.1865 +10718TIP3 OH254712 1.649 7.183 9.676 0.5411 -0.3857 0.8948 +10718TIP3 H154713 1.633 7.197 9.769 -0.2074 1.0446 0.5813 +10718TIP3 H254714 1.669 7.270 9.642 0.8570 -0.8915 -0.2788 +10719TIP3 OH254715 3.514 3.062 8.623 0.2435 0.2429 -0.2330 +10719TIP3 H154716 3.447 3.065 8.555 -0.3221 0.3027 0.3231 +10719TIP3 H254717 3.562 2.981 8.606 -0.6823 -0.3732 0.0413 +10720TIP3 OH254718 6.186 6.611 3.350 -0.5225 0.0775 0.4290 +10720TIP3 H154719 6.111 6.659 3.316 -0.4802 0.6449 1.1227 +10720TIP3 H254720 6.218 6.561 3.274 -1.6655 -0.2821 0.1618 +10721TIP3 OH254721 2.903 2.834 9.540 -0.0025 0.4866 0.4288 +10721TIP3 H154722 2.870 2.760 9.591 1.0813 -0.6499 -0.4432 +10721TIP3 H254723 2.825 2.878 9.507 -0.6662 -0.4277 0.7540 +10722TIP3 OH254724 7.014 0.415 1.930 -0.3818 0.2863 -0.5092 +10722TIP3 H154725 7.028 0.508 1.908 2.6978 0.1950 0.5728 +10722TIP3 H254726 7.081 0.368 1.880 -0.3220 -1.0736 0.7818 +10723TIP3 OH254727 1.241 3.568 0.732 -0.4985 -0.1182 0.0599 +10723TIP3 H154728 1.175 3.520 0.781 -2.1554 1.4167 -0.5740 +10723TIP3 H254729 1.216 3.660 0.740 1.1623 0.4607 -0.7902 +10724TIP3 OH254730 1.435 5.379 2.152 0.0440 0.4087 -0.1874 +10724TIP3 H154731 1.510 5.349 2.204 0.8970 0.2830 -1.4589 +10724TIP3 H254732 1.418 5.468 2.184 0.8352 0.5014 -0.0037 +10725TIP3 OH254733 1.779 6.244 9.608 0.2798 0.3702 0.0482 +10725TIP3 H154734 1.811 6.154 9.614 0.6894 0.3907 -1.4641 +10725TIP3 H254735 1.741 6.250 9.521 0.6421 1.7864 -0.0376 +10726TIP3 OH254736 3.614 4.461 9.526 -0.2506 -0.0439 0.2958 +10726TIP3 H154737 3.539 4.481 9.471 -0.4273 0.2310 0.6302 +10726TIP3 H254738 3.669 4.403 9.473 -0.4685 0.1345 -0.1240 +10727TIP3 OH254739 5.024 3.695 0.414 -0.1357 0.3804 -0.2899 +10727TIP3 H154740 5.024 3.789 0.431 -1.2594 0.3776 -0.1966 +10727TIP3 H254741 4.984 3.656 0.492 0.7693 -0.2299 -0.1152 +10728TIP3 OH254742 5.833 1.654 2.292 -0.4455 0.4253 0.1511 +10728TIP3 H154743 5.761 1.591 2.300 2.4204 -2.9063 2.7569 +10728TIP3 H254744 5.866 1.641 2.203 -0.0861 -1.6921 0.5445 +10729TIP3 OH254745 2.475 4.111 9.613 -0.1346 -0.7182 -0.0070 +10729TIP3 H154746 2.442 4.179 9.672 -0.6112 -0.0811 -0.9868 +10729TIP3 H254747 2.447 4.029 9.654 -1.2432 -0.2555 0.1996 +10730TIP3 OH254748 7.061 3.363 7.209 -0.2509 -0.2587 -0.1587 +10730TIP3 H154749 7.145 3.329 7.241 -0.3995 0.1707 0.7019 +10730TIP3 H254750 7.076 3.379 7.116 0.2237 -1.4148 -0.2999 +10731TIP3 OH254751 7.185 1.463 8.061 0.8558 -0.2139 0.1875 +10731TIP3 H154752 7.238 1.439 7.985 1.0634 -0.9731 0.5586 +10731TIP3 H254753 7.100 1.487 8.024 1.4085 0.9140 -0.4057 +10732TIP3 OH254754 5.083 0.756 0.747 0.0711 -0.4540 0.0793 +10732TIP3 H154755 5.008 0.739 0.804 0.8149 0.6007 1.4375 +10732TIP3 H254756 5.071 0.847 0.718 1.1873 0.0050 0.9610 +10733TIP3 OH254757 5.395 4.653 9.643 -0.5296 -0.1832 0.1993 +10733TIP3 H154758 5.319 4.628 9.695 -0.6434 -1.4408 -0.5432 +10733TIP3 H254759 5.361 4.665 9.555 0.1227 -0.6902 -0.1295 +10734TIP3 OH254760 2.729 2.664 8.444 -0.1552 -0.2791 -0.8828 +10734TIP3 H154761 2.731 2.578 8.403 -0.1388 -1.0390 0.6498 +10734TIP3 H254762 2.637 2.681 8.462 0.0566 -1.5278 1.8438 +10735TIP3 OH254763 6.964 2.082 2.697 0.1968 -0.0836 -0.2939 +10735TIP3 H154764 6.945 1.999 2.653 -0.0317 -0.3288 0.2626 +10735TIP3 H254765 6.933 2.148 2.635 -0.0903 -0.4255 -0.5258 +10736TIP3 OH254766 3.332 1.583 7.738 -0.2567 -0.6708 -0.0770 +10736TIP3 H154767 3.250 1.628 7.719 -0.0486 -0.4832 -0.5622 +10736TIP3 H254768 3.399 1.638 7.697 -0.0827 -1.9237 -1.5352 +10737TIP3 OH254769 3.513 5.900 8.349 0.3756 0.2200 0.1012 +10737TIP3 H154770 3.532 5.871 8.260 1.6042 0.9544 0.1149 +10737TIP3 H254771 3.422 5.930 8.345 -0.6803 -2.6459 -0.1316 +10738TIP3 OH254772 3.188 5.497 9.735 -0.5091 0.1190 -0.4450 +10738TIP3 H154773 3.163 5.507 9.827 -1.3648 -1.5385 -0.4687 +10738TIP3 H254774 3.173 5.584 9.697 0.7217 1.0939 1.1436 +10739TIP3 OH254775 2.758 6.876 9.872 0.4060 -0.0335 0.4789 +10739TIP3 H154776 2.745 6.953 9.816 -0.2043 0.1094 0.8026 +10739TIP3 H254777 2.852 6.875 9.889 0.7679 -0.6627 -1.3513 +10740TIP3 OH254778 5.195 6.264 0.608 -0.2924 -0.6996 -0.5730 +10740TIP3 H154779 5.185 6.178 0.567 -0.7202 -1.3268 0.7640 +10740TIP3 H254780 5.266 6.306 0.559 0.9122 -2.3764 -0.3969 +10741TIP3 OH254781 2.096 4.309 0.069 0.6301 -0.2199 0.0338 +10741TIP3 H154782 2.191 4.303 0.081 0.5763 0.7902 1.2396 +10741TIP3 H254783 2.060 4.292 0.156 -0.2592 0.1850 -0.2431 +10742TIP3 OH254784 4.735 2.243 7.022 -0.3660 1.0091 0.1143 +10742TIP3 H154785 4.730 2.303 6.947 0.1319 0.3579 -0.4500 +10742TIP3 H254786 4.762 2.299 7.095 -1.3930 1.7572 -0.0534 +10743TIP3 OH254787 3.710 3.158 8.316 -0.4193 0.1312 -0.4598 +10743TIP3 H154788 3.691 3.066 8.301 0.8363 -0.1792 -0.2417 +10743TIP3 H254789 3.784 3.158 8.376 -0.5629 1.2903 -0.2501 +10744TIP3 OH254790 1.831 3.666 9.443 0.2546 -0.1264 0.1167 +10744TIP3 H154791 1.757 3.606 9.453 -1.2199 1.7838 1.5522 +10744TIP3 H254792 1.867 3.645 9.357 -1.4666 -1.6596 -0.3009 +10745TIP3 OH254793 3.434 3.323 8.870 -0.2952 -0.1518 -0.3191 +10745TIP3 H154794 3.398 3.398 8.917 -2.1030 -0.8488 -0.5139 +10745TIP3 H254795 3.458 3.261 8.939 -1.7304 -0.6440 -0.2321 +10746TIP3 OH254796 1.724 3.332 9.004 0.4776 0.2475 0.3928 +10746TIP3 H154797 1.789 3.389 9.044 -0.4425 2.8684 -1.5754 +10746TIP3 H254798 1.653 3.328 9.068 -0.0779 2.6327 0.0019 +10747TIP3 OH254799 2.750 0.507 9.835 -0.0356 -0.3282 0.0321 +10747TIP3 H154800 2.834 0.511 9.789 -0.4480 -0.2747 -0.7228 +10747TIP3 H254801 2.727 0.599 9.850 0.2558 -0.3479 0.6588 +10748TIP3 OH254802 1.551 4.090 7.627 0.5308 -0.2062 -0.5031 +10748TIP3 H154803 1.505 4.108 7.709 0.1202 -0.8273 -0.5923 +10748TIP3 H254804 1.626 4.149 7.629 0.4259 -0.0809 0.2367 +10749TIP3 OH254805 3.392 1.414 9.181 -0.2392 0.3918 0.1238 +10749TIP3 H154806 3.439 1.497 9.188 0.0158 0.1657 1.3003 +10749TIP3 H254807 3.449 1.359 9.128 -1.6540 1.7920 -3.0857 +10750TIP3 OH254808 2.537 7.207 7.914 0.3628 -0.4413 -0.7029 +10750TIP3 H154809 2.491 7.139 7.964 1.2999 -0.4829 0.1483 +10750TIP3 H254810 2.586 7.159 7.848 0.3852 -0.5238 -0.6263 +10751TIP3 OH254811 5.687 5.751 9.844 -0.3972 0.1412 -0.6926 +10751TIP3 H154812 5.685 5.817 9.775 1.8788 -1.1016 -2.0447 +10751TIP3 H254813 5.780 5.737 9.862 -0.8876 -0.8546 1.4023 +10752TIP3 OH254814 4.315 4.787 9.522 0.5839 0.0687 -0.5866 +10752TIP3 H154815 4.343 4.802 9.432 0.9430 0.6858 -0.3805 +10752TIP3 H254816 4.219 4.785 9.517 0.6014 -2.8378 -1.4127 +10753TIP3 OH254817 1.456 2.250 1.095 -0.4275 -0.2475 0.1888 +10753TIP3 H154818 1.480 2.320 1.035 -0.3461 -0.0641 0.4329 +10753TIP3 H254819 1.440 2.174 1.039 1.4923 -0.6024 0.0613 +10754TIP3 OH254820 3.185 0.119 1.205 -0.3143 -0.3698 0.0266 +10754TIP3 H154821 3.139 0.174 1.141 1.6912 0.0431 -1.1374 +10754TIP3 H254822 3.215 0.181 1.272 -1.1487 -0.5950 0.6222 +10755TIP3 OH254823 7.248 1.854 2.584 0.0854 -0.4077 0.4276 +10755TIP3 H154824 7.281 1.765 2.597 -0.6937 -0.7218 0.2966 +10755TIP3 H254825 7.247 1.893 2.671 1.4056 -0.1678 0.3561 +10756TIP3 OH254826 5.452 5.024 7.623 -0.0023 -0.1894 0.0737 +10756TIP3 H154827 5.412 4.954 7.673 0.0362 -0.9302 -0.9012 +10756TIP3 H254828 5.540 4.993 7.603 0.5093 0.7400 0.8247 +10757TIP3 OH254829 7.211 4.070 1.246 -0.4683 -0.1184 -0.2798 +10757TIP3 H154830 7.208 4.094 1.154 -1.3666 0.1417 -0.1873 +10757TIP3 H254831 7.193 4.151 1.293 -2.1110 -0.6571 0.0657 +10758TIP3 OH254832 5.832 4.387 8.560 -0.1684 -0.0872 -0.0271 +10758TIP3 H154833 5.831 4.354 8.470 1.4696 -2.3797 0.7030 +10758TIP3 H254834 5.790 4.318 8.611 0.5974 0.3460 1.2158 +10759TIP3 OH254835 3.967 1.536 7.195 -0.1879 -0.1433 0.4541 +10759TIP3 H154836 4.029 1.480 7.147 -1.3536 -0.3144 -0.9166 +10759TIP3 H254837 3.957 1.613 7.139 -0.3210 0.4227 1.2433 +10760TIP3 OH254838 7.101 1.664 1.273 -0.1016 0.6763 0.6477 +10760TIP3 H154839 7.062 1.751 1.283 -3.5214 -0.6354 -0.2231 +10760TIP3 H254840 7.130 1.662 1.182 -0.1886 0.8329 0.6149 +10761TIP3 OH254841 7.058 5.130 2.606 0.0185 -0.2156 -0.4459 +10761TIP3 H154842 7.142 5.175 2.604 -0.1628 0.4684 2.6287 +10761TIP3 H254843 7.082 5.037 2.617 0.4555 0.0706 1.4186 +10762TIP3 OH254844 3.891 7.083 7.195 0.4003 -0.8099 -0.3656 +10762TIP3 H154845 3.939 7.073 7.277 -0.1359 0.3150 0.0986 +10762TIP3 H254846 3.859 6.995 7.174 -3.1201 -0.5379 2.8784 +10763TIP3 OH254847 6.726 6.422 1.817 0.3837 0.2203 0.1688 +10763TIP3 H154848 6.678 6.354 1.864 0.7891 -0.2271 -0.0544 +10763TIP3 H254849 6.799 6.445 1.875 0.9859 -0.4574 -0.2986 +10764TIP3 OH254850 6.856 4.872 7.531 -0.0722 -0.7829 -0.4014 +10764TIP3 H154851 6.855 4.886 7.436 -2.8179 -2.0704 -0.6683 +10764TIP3 H254852 6.867 4.778 7.542 -0.6824 -0.7579 0.5193 +10765TIP3 OH254853 6.107 1.343 8.750 0.2382 -0.1959 -0.0712 +10765TIP3 H154854 6.146 1.287 8.684 0.3385 -0.2397 0.0246 +10765TIP3 H254855 6.067 1.415 8.701 -1.0733 -1.0404 -0.2994 +10766TIP3 OH254856 5.582 1.540 9.215 0.0136 -0.2515 -0.3543 +10766TIP3 H154857 5.609 1.534 9.306 1.4174 0.0202 -0.7275 +10766TIP3 H254858 5.635 1.474 9.170 0.7087 0.8737 -1.2480 +10767TIP3 OH254859 1.333 2.621 1.958 0.0470 0.2596 0.0799 +10767TIP3 H154860 1.361 2.713 1.963 0.1807 0.2095 0.2689 +10767TIP3 H254861 1.408 2.571 1.990 -1.1278 0.2849 3.2299 +10768TIP3 OH254862 2.570 4.466 0.835 -0.2107 -0.1170 -0.1301 +10768TIP3 H154863 2.545 4.506 0.751 -0.7360 0.5923 0.3457 +10768TIP3 H254864 2.542 4.530 0.901 0.7730 -0.3739 0.5584 +10769TIP3 OH254865 6.312 2.511 8.016 -0.6846 -0.0366 0.0541 +10769TIP3 H154866 6.377 2.580 8.004 -1.4505 0.7124 0.1564 +10769TIP3 H254867 6.330 2.475 8.103 -2.2512 2.1780 1.3808 +10770TIP3 OH254868 2.158 5.171 9.508 -0.3911 0.1223 -0.7704 +10770TIP3 H154869 2.173 5.179 9.413 1.1780 1.6473 -0.4451 +10770TIP3 H254870 2.230 5.220 9.547 -1.0343 -0.4653 1.2324 +10771TIP3 OH254871 5.183 3.073 0.178 -0.6729 0.0163 -0.2192 +10771TIP3 H154872 5.230 3.123 0.245 -0.0182 0.4737 -1.0008 +10771TIP3 H254873 5.180 3.131 0.102 -0.3117 -0.9430 -0.9900 +10772TIP3 OH254874 5.999 0.950 9.067 -0.1653 0.1034 -0.0930 +10772TIP3 H154875 5.908 0.973 9.048 -0.8301 -2.3725 -0.2662 +10772TIP3 H254876 6.051 1.012 9.016 -1.7998 0.5321 -1.3185 +10773TIP3 OH254877 3.038 0.762 0.725 -0.3954 -0.4994 0.1559 +10773TIP3 H154878 3.038 0.806 0.810 0.2242 0.1081 -0.1551 +10773TIP3 H254879 3.071 0.674 0.743 -0.1779 -0.3408 0.5251 +10774TIP3 OH254880 7.192 2.129 0.261 0.1770 0.0688 -0.3490 +10774TIP3 H154881 7.098 2.110 0.270 0.2738 -0.7283 -0.9273 +10774TIP3 H254882 7.225 2.060 0.203 1.2801 -0.1295 0.4883 +10775TIP3 OH254883 7.173 6.345 0.605 0.3554 -0.5921 0.2092 +10775TIP3 H154884 7.222 6.266 0.580 0.5676 -0.5350 0.4483 +10775TIP3 H254885 7.081 6.319 0.596 0.4186 -1.0034 0.7143 +10776TIP3 OH254886 4.023 6.657 1.091 0.4294 0.7451 -0.3319 +10776TIP3 H154887 4.040 6.751 1.100 0.0943 0.9597 -1.7235 +10776TIP3 H254888 4.096 6.615 1.135 -0.3202 1.6323 1.8784 +10777TIP3 OH254889 6.613 3.549 2.276 -0.2792 0.4631 0.1683 +10777TIP3 H154890 6.642 3.618 2.216 2.1108 0.5254 1.3046 +10777TIP3 H254891 6.641 3.468 2.234 0.0899 0.4104 0.5226 +10778TIP3 OH254892 6.992 6.398 2.660 0.0257 -0.2363 -0.5056 +10778TIP3 H154893 6.912 6.451 2.664 -0.5982 -1.0908 -1.1196 +10778TIP3 H254894 7.054 6.444 2.716 -0.2767 1.4927 -1.5030 +10779TIP3 OH254895 0.055 6.921 9.654 -0.0154 -0.2522 0.2990 +10779TIP3 H154896 0.063 6.830 9.624 -1.4335 -0.1517 -0.4758 +10779TIP3 H254897 0.008 6.965 9.583 -2.0361 0.3725 1.9135 +10780TIP3 OH254898 0.388 1.845 9.757 -0.2649 -0.0783 0.0763 +10780TIP3 H154899 0.302 1.819 9.723 -0.1893 2.4949 -2.5700 +10780TIP3 H254900 0.448 1.780 9.721 -0.5973 0.8948 -2.5066 +10781TIP3 OH254901 1.977 6.965 0.108 -0.1636 -0.2899 0.5778 +10781TIP3 H154902 1.960 7.042 0.162 -1.6417 -0.4561 0.4132 +10781TIP3 H254903 1.916 6.899 0.142 0.1542 -0.9628 -0.1312 +10782TIP3 OH254904 6.150 5.921 9.313 0.2640 -0.2046 -0.0810 +10782TIP3 H154905 6.076 5.860 9.308 1.1888 -1.3716 0.2693 +10782TIP3 H254906 6.152 5.962 9.227 -1.7429 1.0159 0.3825 +10783TIP3 OH254907 1.784 3.832 0.866 0.1976 0.0126 -0.5290 +10783TIP3 H154908 1.767 3.775 0.791 -1.3228 0.9515 -0.9483 +10783TIP3 H254909 1.698 3.870 0.887 0.3422 -1.0369 2.3962 +10784TIP3 OH254910 3.808 6.463 7.009 0.6148 0.5409 -0.8828 +10784TIP3 H154911 3.733 6.410 6.984 -0.4171 0.5318 1.9166 +10784TIP3 H254912 3.781 6.553 6.995 0.4941 0.4912 -0.9606 +10785TIP3 OH254913 5.485 5.452 8.658 0.0435 -0.0553 -0.1483 +10785TIP3 H154914 5.475 5.358 8.645 1.3471 -0.1110 -0.9181 +10785TIP3 H254915 5.416 5.491 8.605 0.2704 -0.5453 -0.8148 +10786TIP3 OH254916 7.002 0.630 8.327 0.0766 -0.6293 -0.0447 +10786TIP3 H154917 7.039 0.582 8.401 0.7581 -1.5737 -0.9669 +10786TIP3 H254918 7.001 0.722 8.355 0.9892 -0.8796 0.8588 +10787TIP3 OH254919 2.771 2.487 8.175 -0.1130 0.3459 -0.4201 +10787TIP3 H154920 2.864 2.509 8.171 -0.3025 0.9857 -3.0570 +10787TIP3 H254921 2.761 2.410 8.118 -1.1540 0.0821 0.0861 +10788TIP3 OH254922 6.836 0.724 0.802 0.2319 -0.7447 0.0248 +10788TIP3 H154923 6.743 0.732 0.781 0.4499 -1.3038 -1.2457 +10788TIP3 H254924 6.867 0.814 0.806 -0.4737 -0.5232 1.0860 +10789TIP3 OH254925 5.286 0.695 0.130 0.0898 -0.0131 0.4557 +10789TIP3 H154926 5.324 0.763 0.075 1.0399 0.7227 1.9496 +10789TIP3 H254927 5.352 0.680 0.198 -0.1030 -2.4219 0.2098 +10790TIP3 OH254928 2.869 0.918 0.006 0.3369 0.9611 -0.0932 +10790TIP3 H154929 2.876 0.877 -0.080 -0.2299 0.1297 0.2419 +10790TIP3 H254930 2.797 0.981 -0.003 -1.8221 -1.2742 0.5461 +10791TIP3 OH254931 5.483 5.204 7.326 -0.8931 0.1560 0.1177 +10791TIP3 H154932 5.445 5.290 7.308 -0.5739 0.9385 2.7004 +10791TIP3 H254933 5.548 5.192 7.257 -0.9698 2.0020 -0.3417 +10792TIP3 OH254934 5.702 6.225 7.450 0.6379 0.0750 0.3177 +10792TIP3 H154935 5.641 6.226 7.524 -1.0308 -0.2134 -1.0121 +10792TIP3 H254936 5.690 6.140 7.409 3.0036 -0.5834 0.8229 +10793TIP3 OH254937 5.682 3.672 2.246 -0.2770 -0.4359 -0.0445 +10793TIP3 H154938 5.669 3.756 2.201 0.4475 -0.1488 0.2777 +10793TIP3 H254939 5.606 3.620 2.220 -0.3503 0.0547 -0.8536 +10794TIP3 OH254940 4.035 3.477 1.690 -0.6058 -0.6863 0.2563 +10794TIP3 H154941 4.093 3.435 1.754 1.8127 2.6033 0.4517 +10794TIP3 H254942 3.964 3.514 1.743 -0.6219 -1.1049 0.5383 +10795TIP3 OH254943 3.398 3.988 0.795 0.1387 0.4973 0.2280 +10795TIP3 H154944 3.403 4.084 0.793 -0.2537 0.5111 -0.3295 +10795TIP3 H254945 3.421 3.965 0.885 -1.0906 1.2014 0.7583 +10796TIP3 OH254946 3.409 5.570 1.342 0.5347 -0.3481 -0.4565 +10796TIP3 H154947 3.451 5.597 1.424 0.5783 0.0105 -0.5927 +10796TIP3 H254948 3.430 5.477 1.333 3.5924 0.3532 -1.8683 +10797TIP3 OH254949 2.926 7.528 2.640 -0.4926 0.5905 0.7093 +10797TIP3 H154950 2.980 7.555 2.566 -0.5315 1.0814 0.8575 +10797TIP3 H254951 2.839 7.512 2.603 0.0658 -1.6112 0.2032 +10798TIP3 OH254952 6.411 7.123 7.571 -0.4750 0.0856 0.1617 +10798TIP3 H154953 6.391 7.213 7.597 1.0886 0.6476 -0.4553 +10798TIP3 H254954 6.369 7.113 7.485 0.9345 0.9063 -0.6551 +10799TIP3 OH254955 5.530 3.549 2.865 -0.5283 -0.1188 0.2365 +10799TIP3 H154956 5.468 3.557 2.938 1.7363 -0.3357 2.3034 +10799TIP3 H254957 5.522 3.458 2.837 -0.8231 -0.2631 0.7662 +10800TIP3 OH254958 3.660 6.566 0.054 0.3345 -0.0607 0.2117 +10800TIP3 H154959 3.691 6.656 0.044 0.5925 -0.2163 -0.4639 +10800TIP3 H254960 3.611 6.548 -0.026 1.7709 -1.0985 -0.4801 +10801TIP3 OH254961 1.189 1.428 1.231 0.3728 0.2435 0.2259 +10801TIP3 H154962 1.279 1.414 1.201 0.8297 1.1163 1.1307 +10801TIP3 H254963 1.175 1.522 1.222 -1.4183 -0.1826 -2.4376 +10802TIP3 OH254964 7.313 2.487 1.111 -0.2860 0.3501 0.5733 +10802TIP3 H154965 7.320 2.416 1.174 -1.2788 -1.5034 -1.2815 +10802TIP3 H254966 7.361 2.560 1.151 0.5400 -1.2505 2.6717 +10803TIP3 OH254967 0.558 1.973 9.252 0.7721 -0.0750 -0.0742 +10803TIP3 H154968 0.462 1.966 9.254 0.7356 0.5111 0.3447 +10803TIP3 H254969 0.586 1.927 9.331 0.7369 1.1302 0.6677 +10804TIP3 OH254970 3.821 6.498 1.011 0.3386 -0.1749 -0.1099 +10804TIP3 H154971 3.832 6.407 1.039 0.4268 0.3925 1.8409 +10804TIP3 H254972 3.891 6.546 1.056 -0.3073 1.0165 -0.3205 +10805TIP3 OH254973 3.389 0.234 9.024 -0.0022 0.4723 0.0511 +10805TIP3 H154974 3.356 0.148 9.001 2.3922 -0.7973 0.9473 +10805TIP3 H254975 3.412 0.227 9.117 -1.3204 2.6587 0.6267 +10806TIP3 OH254976 3.643 4.481 7.500 -0.7809 0.6478 0.4663 +10806TIP3 H154977 3.685 4.520 7.577 1.4736 -0.7664 0.0400 +10806TIP3 H254978 3.663 4.542 7.429 -0.3437 0.5046 0.4642 +10807TIP3 OH254979 5.403 3.970 8.069 -0.9728 0.3411 -0.0684 +10807TIP3 H154980 5.433 4.057 8.044 -3.6096 1.6533 0.8960 +10807TIP3 H254981 5.355 3.938 7.992 1.2524 -1.0257 -0.9949 +10808TIP3 OH254982 5.767 3.595 7.989 -0.0452 0.3455 0.4736 +10808TIP3 H154983 5.767 3.500 7.977 2.5111 0.2435 0.6272 +10808TIP3 H254984 5.712 3.611 8.066 0.5382 -1.1431 1.2253 +10809TIP3 OH254985 2.856 2.124 10.006 0.0881 0.5193 0.2699 +10809TIP3 H154986 2.785 2.096 10.063 -1.3121 -0.1385 -1.7334 +10809TIP3 H254987 2.936 2.101 10.055 -1.0282 -0.0004 1.9436 +10810TIP3 OH254988 2.626 1.573 7.491 0.3182 0.6285 0.8681 +10810TIP3 H154989 2.647 1.667 7.484 0.6725 0.4961 0.0295 +10810TIP3 H254990 2.586 1.551 7.407 -1.6244 0.4626 1.7728 +10811TIP3 OH254991 3.290 3.349 0.398 -0.2265 0.2868 -0.4633 +10811TIP3 H154992 3.346 3.309 0.466 -1.3645 -1.5786 -0.5543 +10811TIP3 H254993 3.285 3.441 0.423 -0.9702 -0.4067 2.2911 +10812TIP3 OH254994 1.255 5.459 8.176 -0.6549 0.1441 -0.5697 +10812TIP3 H154995 1.285 5.374 8.142 -2.8997 -1.0260 0.1839 +10812TIP3 H254996 1.325 5.520 8.153 0.7007 -1.7637 -1.7951 +10813TIP3 OH254997 7.061 2.802 7.438 0.3527 0.1809 0.6357 +10813TIP3 H154998 7.099 2.728 7.390 -0.7338 0.1216 -0.1799 +10813TIP3 H254999 7.048 2.870 7.371 -1.9979 -0.2171 0.6022 +10814TIP3 OH255000 7.413 6.460 1.623 0.0974 0.1370 0.4443 +10814TIP3 H155001 7.358 6.513 1.566 0.8392 0.0054 -0.4060 +10814TIP3 H255002 7.380 6.478 1.711 0.5950 2.3333 0.2296 +10815TIP3 OH255003 3.705 4.455 2.376 0.6006 -0.1909 -0.5692 +10815TIP3 H155004 3.727 4.387 2.440 0.7437 0.8145 0.4731 +10815TIP3 H255005 3.788 4.496 2.354 0.3289 0.7694 0.1180 +10816TIP3 OH255006 4.820 4.719 9.191 0.1124 0.2025 -0.4552 +10816TIP3 H155007 4.779 4.783 9.133 2.3817 -0.1254 -2.6184 +10816TIP3 H255008 4.790 4.634 9.157 0.6323 0.0389 -0.5242 +10817TIP3 OH255009 5.908 2.795 1.225 0.4158 -0.1586 -0.0008 +10817TIP3 H155010 5.925 2.718 1.171 -1.5688 0.0657 -1.0245 +10817TIP3 H255011 5.816 2.788 1.250 -0.2714 2.5978 -1.3506 +10818TIP3 OH255012 1.806 4.292 1.220 0.6272 0.4952 -0.4249 +10818TIP3 H155013 1.799 4.198 1.233 2.2525 0.5480 1.2266 +10818TIP3 H255014 1.864 4.322 1.290 -1.5053 3.0589 0.4082 +10819TIP3 OH255015 2.767 6.299 9.388 0.3730 -0.0825 0.6095 +10819TIP3 H155016 2.765 6.392 9.364 -0.4819 0.2988 2.0271 +10819TIP3 H255017 2.846 6.265 9.346 -0.7432 0.5750 -2.3527 +10820TIP3 OH255018 4.955 3.094 2.068 0.5187 -0.1689 -0.1240 +10820TIP3 H155019 5.021 3.048 2.120 -0.8622 -1.1494 0.8376 +10820TIP3 H255020 4.897 3.134 2.133 -0.1139 0.2737 -0.9430 +10821TIP3 OH255021 5.867 3.732 6.946 0.4948 -0.2557 -0.2259 +10821TIP3 H155022 5.797 3.667 6.943 0.6246 -0.4689 0.9242 +10821TIP3 H255023 5.938 3.693 6.895 0.2405 -0.6116 -0.3109 +10822TIP3 OH255024 2.352 1.666 0.607 0.2385 -0.6390 0.1775 +10822TIP3 H155025 2.334 1.695 0.517 -0.7276 0.5943 0.7338 +10822TIP3 H255026 2.279 1.608 0.628 0.1444 -0.4629 0.3471 +10823TIP3 OH255027 2.799 7.355 9.807 0.3397 0.2678 0.8683 +10823TIP3 H155028 2.776 7.424 9.869 1.3967 2.3447 -0.9296 +10823TIP3 H255029 2.778 7.391 9.721 -0.0089 -2.0698 -0.1161 +10824TIP3 OH255030 7.078 2.322 2.786 0.6158 0.1060 0.0732 +10824TIP3 H155031 7.136 2.306 2.861 0.9180 -0.1446 -0.2127 +10824TIP3 H255032 7.049 2.235 2.759 0.4546 0.2009 -0.0576 +10825TIP3 OH255033 4.715 6.010 1.760 0.2071 -0.0431 0.7469 +10825TIP3 H155034 4.793 6.064 1.776 0.6163 -0.5460 0.4728 +10825TIP3 H255035 4.650 6.043 1.822 -0.4902 2.6156 -1.2082 +10826TIP3 OH255036 0.738 2.861 8.235 -0.3755 -0.4589 -0.3479 +10826TIP3 H155037 0.697 2.805 8.301 -1.6669 0.4093 -0.3702 +10826TIP3 H255038 0.794 2.920 8.285 -2.0702 0.8258 0.1364 +10827TIP3 OH255039 2.836 3.766 7.345 0.1313 0.1563 0.0864 +10827TIP3 H155040 2.758 3.742 7.394 1.1600 -1.1427 1.1654 +10827TIP3 H255041 2.848 3.860 7.362 -0.3068 0.0249 1.2022 +10828TIP3 OH255042 1.563 5.118 8.732 -0.2419 -0.9954 -0.1425 +10828TIP3 H155043 1.566 5.187 8.666 0.0991 0.6242 1.5107 +10828TIP3 H255044 1.470 5.096 8.739 -0.2331 -1.5740 -1.5089 +10829TIP3 OH255045 0.412 5.865 6.915 0.1695 0.2389 -0.2554 +10829TIP3 H155046 0.446 5.831 6.999 0.5664 0.6786 -0.2334 +10829TIP3 H255047 0.479 5.927 6.886 -0.2267 0.4906 -0.6343 +10830TIP3 OH255048 4.367 1.118 2.290 0.7835 -0.1088 -0.2414 +10830TIP3 H155049 4.340 1.112 2.382 0.1314 -0.2806 -0.4450 +10830TIP3 H255050 4.462 1.104 2.293 0.4616 -2.9816 0.1523 +10831TIP3 OH255051 4.356 4.443 8.033 0.2545 0.5690 -0.1854 +10831TIP3 H155052 4.400 4.490 8.104 0.4747 0.3397 -0.1672 +10831TIP3 H255053 4.263 4.458 8.049 0.1814 -1.0348 1.2877 +10832TIP3 OH255054 3.336 2.235 7.031 -0.4587 -0.0526 0.2993 +10832TIP3 H155055 3.420 2.189 7.032 -0.7216 -0.5720 1.7793 +10832TIP3 H255056 3.301 2.221 6.943 1.5347 1.2317 -0.7748 +10833TIP3 OH255057 6.511 6.602 1.700 -0.3088 -0.1428 0.3445 +10833TIP3 H155058 6.568 6.525 1.700 -1.1525 -0.8441 2.4631 +10833TIP3 H255059 6.549 6.660 1.766 -0.6924 0.4663 0.0367 +10834TIP3 OH255060 4.136 0.332 9.239 0.0165 0.3891 -0.3479 +10834TIP3 H155061 4.047 0.327 9.273 0.8563 0.0434 2.0324 +10834TIP3 H255062 4.191 0.330 9.317 2.0621 3.5360 -1.5384 +10835TIP3 OH255063 6.181 3.765 2.936 -0.2464 0.5748 0.0163 +10835TIP3 H155064 6.264 3.748 2.891 -0.2523 0.5209 0.0258 +10835TIP3 H255065 6.205 3.786 3.026 -0.3775 -2.0866 0.7715 +10836TIP3 OH255066 2.470 5.723 8.219 -0.8735 -0.2442 -0.4519 +10836TIP3 H155067 2.487 5.630 8.208 1.0661 0.0802 -0.6377 +10836TIP3 H255068 2.520 5.748 8.297 -2.9716 0.2957 0.8101 +10837TIP3 OH255069 2.393 2.967 0.940 -0.1211 0.0496 -0.4490 +10837TIP3 H155070 2.347 3.028 0.882 -0.9511 -0.5104 -0.4072 +10837TIP3 H255071 2.368 2.880 0.908 1.0730 -0.2757 -0.5291 +10838TIP3 OH255072 3.168 2.905 7.843 -0.1426 -0.3592 -0.0140 +10838TIP3 H155073 3.107 2.977 7.824 0.5630 -0.3115 -2.4299 +10838TIP3 H255074 3.255 2.945 7.837 0.2316 -0.8012 1.7216 +10839TIP3 OH255075 0.201 6.343 0.471 -0.7515 -0.0856 0.2233 +10839TIP3 H155076 0.274 6.281 0.470 -0.5876 0.0138 2.2989 +10839TIP3 H255077 0.157 6.329 0.387 0.6942 -1.2840 -0.3863 +10840TIP3 OH255078 1.718 3.236 9.471 -0.9158 0.4325 -0.5864 +10840TIP3 H155079 1.688 3.223 9.381 -0.5457 0.8524 -0.7780 +10840TIP3 H255080 1.792 3.177 9.480 -1.6748 -0.4790 -0.1684 +10841TIP3 OH255081 5.816 2.700 8.879 0.0280 -0.3562 0.9643 +10841TIP3 H155082 5.885 2.644 8.844 1.1571 0.8597 1.1741 +10841TIP3 H255083 5.853 2.738 8.958 0.3164 2.6521 -0.4835 +10842TIP3 OH255084 0.351 3.971 9.082 -0.3630 0.1906 -0.3019 +10842TIP3 H155085 0.307 3.997 9.001 -0.2476 -1.0275 -0.7691 +10842TIP3 H255086 0.430 4.024 9.085 -0.9712 1.1235 -0.3510 +10843TIP3 OH255087 3.919 6.272 2.416 -0.0418 -0.5110 -0.2276 +10843TIP3 H155088 3.931 6.178 2.428 0.8098 -0.5544 -1.3065 +10843TIP3 H255089 4.002 6.302 2.379 0.0940 0.8473 1.0770 +10844TIP3 OH255090 0.489 3.039 7.886 -0.0890 -0.0063 0.4911 +10844TIP3 H155091 0.581 3.040 7.860 -0.2919 2.4034 -0.3588 +10844TIP3 H255092 0.488 3.073 7.975 -0.2732 1.5582 -0.0902 +10845TIP3 OH255093 7.544 4.943 9.804 0.0708 -0.3347 0.3632 +10845TIP3 H155094 7.527 4.867 9.749 -2.4243 0.5956 -0.2809 +10845TIP3 H255095 7.527 4.913 9.893 -0.5473 -0.6538 0.1467 +10846TIP3 OH255096 6.135 7.501 8.358 -0.1297 0.0076 -0.0445 +10846TIP3 H155097 6.159 7.586 8.319 2.2398 0.7777 2.6782 +10846TIP3 H255098 6.077 7.524 8.430 -3.4462 -1.2717 -2.0881 +10847TIP3 OH255099 5.115 2.555 9.556 0.0413 0.0458 -0.4619 +10847TIP3 H155100 5.021 2.553 9.537 0.2838 -0.0310 -1.7416 +10847TIP3 H255101 5.145 2.467 9.532 0.4633 0.1169 -0.1909 +10848TIP3 OH255102 5.021 2.481 1.861 0.2225 -0.2392 0.0632 +10848TIP3 H155103 5.038 2.574 1.878 0.6393 -0.2491 -0.2854 +10848TIP3 H255104 4.928 2.478 1.836 0.1907 0.0739 0.1349 +10849TIP3 OH255105 6.352 0.262 8.112 0.4618 -0.1457 0.0298 +10849TIP3 H155106 6.424 0.304 8.065 -0.3945 1.9209 0.4169 +10849TIP3 H255107 6.358 0.170 8.090 1.8373 0.3325 -1.7823 +10850TIP3 OH255108 4.382 0.607 1.700 -0.6987 -0.1667 -0.4551 +10850TIP3 H155109 4.383 0.657 1.782 0.1437 -0.0583 -0.5187 +10850TIP3 H255110 4.290 0.586 1.685 -0.7705 -1.1459 1.1190 +10851TIP3 OH255111 5.871 4.356 2.819 0.2173 -0.2867 -0.4902 +10851TIP3 H155112 5.898 4.373 2.909 -0.3567 -3.5408 0.4467 +10851TIP3 H255113 5.800 4.419 2.803 -1.1408 -0.9640 2.1702 +10852TIP3 OH255114 0.553 4.124 0.367 -0.2070 -0.6018 -0.3261 +10852TIP3 H155115 0.523 4.046 0.413 1.3099 -0.8892 0.2314 +10852TIP3 H255116 0.648 4.116 0.365 0.0619 1.5489 0.3748 +10853TIP3 OH255117 2.946 1.230 9.412 -0.5518 -0.6492 0.3079 +10853TIP3 H155118 2.869 1.177 9.393 -0.3125 -1.6699 1.9712 +10853TIP3 H255119 3.016 1.165 9.424 0.8511 0.2791 -2.1904 +10854TIP3 OH255120 2.584 6.841 0.203 -0.1356 -0.5961 0.1462 +10854TIP3 H155121 2.622 6.770 0.255 -0.4405 0.0744 1.2997 +10854TIP3 H255122 2.636 6.918 0.225 0.5436 -0.5379 -1.5151 +10855TIP3 OH255123 3.607 7.225 10.100 0.0353 0.1965 0.0009 +10855TIP3 H155124 3.541 7.157 10.112 2.2620 -2.1450 -0.1309 +10855TIP3 H255125 3.626 7.256 10.189 -1.8604 1.6631 -0.0312 +10856TIP3 OH255126 1.124 7.160 8.770 -0.1520 0.0988 0.5491 +10856TIP3 H155127 1.099 7.243 8.731 0.8023 -0.0027 -0.3136 +10856TIP3 H255128 1.046 7.131 8.818 -1.5736 -0.0316 -1.7130 +10857TIP3 OH255129 6.666 5.944 2.199 0.8634 0.3236 -0.5746 +10857TIP3 H155130 6.645 5.998 2.123 1.8537 0.8269 -0.5014 +10857TIP3 H255131 6.744 5.985 2.238 1.3580 -0.8823 -0.2471 +10858TIP3 OH255132 6.503 5.306 9.462 -1.0770 0.1023 -0.2327 +10858TIP3 H155133 6.576 5.267 9.413 -0.6390 0.3072 0.2400 +10858TIP3 H255134 6.481 5.386 9.414 -0.9399 0.0733 -0.3436 +10859TIP3 OH255135 5.722 5.251 8.410 -0.0344 0.4135 0.0784 +10859TIP3 H155136 5.671 5.253 8.329 0.3332 -2.8427 -0.3417 +10859TIP3 H255137 5.660 5.219 8.476 0.2814 0.8640 0.6021 +10860TIP3 OH255138 2.399 6.968 8.930 0.0789 -0.3025 0.2461 +10860TIP3 H155139 2.474 6.960 8.989 -0.9562 1.3525 1.8916 +10860TIP3 H255140 2.386 7.062 8.920 -1.2575 -0.5588 -0.6959 +10861TIP3 OH255141 1.229 6.302 8.331 0.2166 -0.2443 -0.2935 +10861TIP3 H155142 1.244 6.336 8.243 -2.0057 2.1386 0.1561 +10861TIP3 H255143 1.273 6.364 8.389 -0.2262 -0.5448 0.3774 +10862TIP3 OH255144 5.823 1.412 7.345 -0.2850 0.0072 -0.0121 +10862TIP3 H155145 5.883 1.425 7.419 -0.9567 0.0574 0.5320 +10862TIP3 H255146 5.879 1.420 7.268 0.8355 -2.0895 0.5005 +10863TIP3 OH255147 3.600 2.760 1.962 -0.5647 0.2152 0.6017 +10863TIP3 H155148 3.577 2.779 2.053 -0.3267 -2.7564 1.3852 +10863TIP3 H255149 3.520 2.779 1.913 -0.6571 1.9873 1.3585 +10864TIP3 OH255150 4.245 0.612 8.096 0.4052 -0.2439 0.5081 +10864TIP3 H155151 4.207 0.526 8.114 1.4206 -1.3217 -1.9636 +10864TIP3 H255152 4.176 0.658 8.047 0.9563 -0.9103 -0.9619 +10865TIP3 OH255153 1.519 1.664 7.713 -0.1283 -0.0941 -0.2499 +10865TIP3 H155154 1.502 1.571 7.724 0.1585 0.1404 2.8113 +10865TIP3 H255155 1.448 1.694 7.656 0.6328 -2.3714 -2.6074 +10866TIP3 OH255156 0.957 0.215 7.636 -0.1434 0.5460 -0.1330 +10866TIP3 H155157 1.043 0.234 7.674 0.0754 0.7752 -0.7385 +10866TIP3 H255158 0.975 0.155 7.564 -0.4971 0.5588 -0.2330 +10867TIP3 OH255159 6.628 6.643 9.367 -0.2837 -0.2989 0.5789 +10867TIP3 H155160 6.569 6.657 9.441 0.8693 2.2391 1.1562 +10867TIP3 H255161 6.611 6.718 9.309 1.1620 -0.4247 -0.0433 +10868TIP3 OH255162 6.250 1.290 0.298 -0.4078 -0.2829 -0.0522 +10868TIP3 H155163 6.189 1.335 0.239 -2.0716 -2.0386 0.2362 +10868TIP3 H255164 6.337 1.320 0.270 -1.3484 2.5889 -0.2513 +10869TIP3 OH255165 1.068 7.269 3.162 0.8085 -0.1836 0.4306 +10869TIP3 H155166 1.091 7.182 3.130 -0.0411 -0.1674 -0.2497 +10869TIP3 H255167 0.972 7.270 3.160 0.7576 0.2317 1.8841 +10870TIP3 OH255168 5.376 1.393 0.379 0.1072 0.3755 -0.0700 +10870TIP3 H155169 5.405 1.482 0.399 -1.2045 1.2522 -1.7066 +10870TIP3 H255170 5.281 1.401 0.369 0.0947 -0.9281 -1.4379 +10871TIP3 OH255171 0.814 0.108 6.801 -0.7550 0.1469 0.6267 +10871TIP3 H155172 0.802 0.202 6.787 -2.8738 0.0297 1.3875 +10871TIP3 H255173 0.727 0.075 6.821 -0.6029 -2.4914 -2.3316 +10872TIP3 OH255174 1.893 2.221 1.946 -0.3942 0.3001 -0.2492 +10872TIP3 H155175 1.834 2.148 1.928 0.8020 -0.6622 -0.4402 +10872TIP3 H255176 1.907 2.217 2.041 0.2414 -0.1968 -0.3556 +10873TIP3 OH255177 1.247 7.529 1.811 0.0329 -0.2522 -0.4282 +10873TIP3 H155178 1.279 7.440 1.793 0.7516 -0.0750 -0.0391 +10873TIP3 H255179 1.284 7.582 1.740 -2.0112 -0.5824 -1.8223 +10874TIP3 OH255180 0.662 1.527 0.896 -0.7057 0.5773 0.0085 +10874TIP3 H155181 0.598 1.460 0.873 -0.3450 0.6951 -1.4655 +10874TIP3 H255182 0.626 1.569 0.974 -1.2245 -0.9272 0.6339 +10875TIP3 OH255183 2.108 5.567 10.100 -0.8461 0.2900 -0.3715 +10875TIP3 H155184 2.144 5.653 10.079 0.7852 -0.3014 -0.1535 +10875TIP3 H255185 2.158 5.506 10.045 1.1969 -0.9399 2.5730 +10876TIP3 OH255186 6.590 2.402 1.392 0.4034 1.1325 0.1585 +10876TIP3 H155187 6.683 2.405 1.413 0.1373 0.3402 1.5614 +10876TIP3 H255188 6.583 2.442 1.306 2.3801 -1.0517 -1.1219 +10877TIP3 OH255189 3.171 2.218 6.297 0.5133 -0.9639 -0.5525 +10877TIP3 H155190 3.088 2.266 6.309 0.3302 -1.2867 -0.5097 +10877TIP3 H255191 3.234 2.285 6.270 1.3675 0.1965 3.5732 +10878TIP3 OH255192 1.120 4.999 6.618 -0.1058 0.1229 0.1578 +10878TIP3 H155193 1.172 5.074 6.647 -0.3230 1.7327 -3.1384 +10878TIP3 H255194 1.174 4.957 6.551 -0.0851 -2.6688 1.7796 +10879TIP3 OH255195 5.320 6.025 2.914 0.2407 0.1815 -0.1226 +10879TIP3 H155196 5.409 5.998 2.937 -0.0952 1.4627 3.3124 +10879TIP3 H255197 5.265 5.952 2.942 -0.0631 1.1830 2.0804 +10880TIP3 OH255198 6.784 5.030 8.221 -0.2150 0.1930 -0.6987 +10880TIP3 H155199 6.708 5.078 8.254 -0.5101 0.1653 -1.3104 +10880TIP3 H255200 6.857 5.060 8.274 -0.6383 0.3045 -0.1752 +10881TIP3 OH255201 0.081 4.034 0.291 -0.1035 -0.0239 0.1059 +10881TIP3 H155202 0.009 4.020 0.230 -0.4641 1.0437 0.2782 +10881TIP3 H255203 0.050 4.102 0.350 1.2642 0.8806 -0.1772 +10882TIP3 OH255204 6.577 4.726 1.470 -0.3627 -0.2665 0.6657 +10882TIP3 H155205 6.560 4.706 1.378 0.3641 -0.9648 0.6759 +10882TIP3 H255206 6.492 4.752 1.505 -1.1637 -2.3981 0.4035 +10883TIP3 OH255207 7.377 3.387 8.316 0.5064 -0.2183 0.3411 +10883TIP3 H155208 7.443 3.456 8.305 0.3826 0.2585 2.3550 +10883TIP3 H255209 7.293 3.432 8.309 0.4177 -0.3176 0.7584 +10884TIP3 OH255210 5.909 1.267 1.498 -0.7084 0.3177 0.0646 +10884TIP3 H155211 5.942 1.338 1.442 -0.9692 -1.8483 -3.0929 +10884TIP3 H255212 5.981 1.205 1.503 -1.5057 -0.6386 0.0499 +10885TIP3 OH255213 4.770 2.153 7.493 -0.4021 0.5541 -0.1216 +10885TIP3 H155214 4.760 2.058 7.491 -0.8585 0.6046 -0.4750 +10885TIP3 H255215 4.824 2.174 7.417 -1.4118 0.6927 -0.8180 +10886TIP3 OH255216 4.274 3.754 2.290 0.9064 0.1762 -0.1320 +10886TIP3 H155217 4.318 3.833 2.322 3.2077 -1.2302 0.3909 +10886TIP3 H255218 4.255 3.703 2.369 0.1871 -0.1883 -0.5257 +10887TIP3 OH255219 3.399 1.125 7.670 -0.0632 -0.0340 -0.2963 +10887TIP3 H155220 3.363 1.044 7.707 -1.7210 0.6996 -0.2644 +10887TIP3 H255221 3.429 1.100 7.583 -1.8827 -0.4021 -0.8602 +10888TIP3 OH255222 5.442 2.926 2.662 0.0083 -0.2855 0.1625 +10888TIP3 H155223 5.362 2.957 2.618 1.3236 1.9836 -0.7668 +10888TIP3 H255224 5.452 2.985 2.736 0.7702 -0.6288 0.3332 +10889TIP3 OH255225 1.534 4.356 2.139 -0.2763 0.3764 0.2517 +10889TIP3 H155226 1.605 4.399 2.092 -1.1039 -1.7406 -3.2996 +10889TIP3 H255227 1.456 4.407 2.118 -0.6380 -0.5274 -0.7083 +10890TIP3 OH255228 7.261 5.952 9.174 0.8705 -0.1191 -0.3276 +10890TIP3 H155229 7.319 6.026 9.194 1.4249 -0.3830 -0.9263 +10890TIP3 H255230 7.256 5.902 9.255 -0.1606 0.9983 0.3319 +10891TIP3 OH255231 2.060 4.656 6.622 -0.0753 0.9705 0.1413 +10891TIP3 H155232 1.972 4.691 6.610 -0.4654 1.1449 2.9356 +10891TIP3 H255233 2.046 4.574 6.670 1.2288 0.1589 -0.7961 +10892TIP3 OH255234 0.225 4.985 0.953 0.6588 0.0470 -0.3701 +10892TIP3 H155235 0.285 4.965 1.024 0.9172 -1.7500 -1.0357 +10892TIP3 H255236 0.144 4.938 0.976 0.7955 -0.6788 -1.3038 +10893TIP3 OH255237 6.237 6.752 8.311 -0.1199 -0.3031 0.8633 +10893TIP3 H155238 6.302 6.822 8.310 -1.1104 0.7243 2.9845 +10893TIP3 H255239 6.154 6.796 8.295 -0.4562 -1.4912 -1.0173 +10894TIP3 OH255240 4.003 0.347 1.098 0.0276 0.1744 0.1157 +10894TIP3 H155241 3.934 0.376 1.039 0.0748 0.0819 0.0153 +10894TIP3 H255242 4.082 0.348 1.044 -0.1195 -0.9929 -0.1324 +10895TIP3 OH255243 6.939 3.110 7.916 0.5683 -0.0644 0.2071 +10895TIP3 H155244 6.956 3.033 7.862 1.2553 -0.0526 0.3914 +10895TIP3 H255245 7.024 3.154 7.921 0.1101 0.9083 -0.2043 +10896TIP3 OH255246 6.332 4.899 8.072 -0.5038 -0.5696 0.0190 +10896TIP3 H155247 6.426 4.884 8.074 -0.5792 -1.0413 0.3943 +10896TIP3 H255248 6.319 4.961 8.000 0.2654 0.8636 1.0767 +10897TIP3 OH255249 4.076 3.677 7.736 0.2532 -0.2527 0.7211 +10897TIP3 H155250 4.149 3.737 7.752 -0.5970 0.9282 0.3288 +10897TIP3 H255251 4.022 3.722 7.670 -0.7417 -1.1643 0.8864 +10898TIP3 OH255252 4.928 1.220 9.123 0.2594 -0.1197 0.3837 +10898TIP3 H155253 5.017 1.215 9.158 0.3737 -0.2444 0.0779 +10898TIP3 H255254 4.888 1.294 9.168 1.5889 2.1225 -1.9027 +10899TIP3 OH255255 1.675 1.511 10.097 0.4218 -0.7465 0.2761 +10899TIP3 H155256 1.727 1.435 10.123 1.1610 0.0157 1.0812 +10899TIP3 H255257 1.709 1.534 10.010 2.4536 0.5742 1.3548 +10900TIP3 OH255258 1.432 1.720 0.870 0.2722 1.2119 0.1010 +10900TIP3 H155259 1.473 1.712 0.956 -2.0013 1.3949 1.2881 +10900TIP3 H255260 1.426 1.630 0.838 -0.0541 1.0032 0.7324 +10901TIP3 OH255261 0.796 5.348 0.541 0.4616 0.6696 -0.0245 +10901TIP3 H155262 0.768 5.273 0.489 0.3421 0.4507 0.3483 +10901TIP3 H255263 0.878 5.377 0.501 -0.4533 1.5404 -1.3527 +10902TIP3 OH255264 1.095 1.790 0.286 0.8734 0.0120 0.2048 +10902TIP3 H155265 1.155 1.716 0.293 0.4813 -0.1975 1.6617 +10902TIP3 H255266 1.149 1.866 0.307 1.0135 0.0089 -0.1454 +10903TIP3 OH255267 5.444 3.107 1.368 0.1933 -0.0681 -0.0455 +10903TIP3 H155268 5.489 3.172 1.315 -0.5182 0.7008 0.2641 +10903TIP3 H255269 5.512 3.068 1.422 0.3962 1.6774 1.0383 +10904TIP3 OH255270 6.483 4.435 7.808 0.2625 -0.3589 0.0353 +10904TIP3 H155271 6.570 4.401 7.825 0.4040 1.0033 2.5696 +10904TIP3 H255272 6.454 4.469 7.893 -2.1878 0.4513 -1.0406 +10905TIP3 OH255273 0.880 4.253 7.477 0.2723 0.0004 0.0481 +10905TIP3 H155274 0.843 4.330 7.520 -0.1753 -0.8232 1.2113 +10905TIP3 H255275 0.924 4.287 7.400 0.3279 1.4487 0.6862 +10906TIP3 OH255276 0.436 4.976 1.464 0.3578 -0.2244 0.3196 +10906TIP3 H155277 0.490 5.000 1.389 -0.7503 -3.3209 -1.6623 +10906TIP3 H255278 0.486 4.908 1.509 -1.0083 -1.9064 -0.5708 +10907TIP3 OH255279 2.631 1.442 9.382 0.6341 0.0919 0.4141 +10907TIP3 H155280 2.681 1.523 9.397 -0.6707 0.9049 0.5669 +10907TIP3 H255281 2.677 1.398 9.311 1.4100 0.9422 0.3680 +10908TIP3 OH255282 3.734 1.244 7.450 -0.2788 0.1362 -0.6811 +10908TIP3 H155283 3.650 1.205 7.472 0.4060 -0.6816 0.6154 +10908TIP3 H255284 3.798 1.176 7.470 0.7516 0.9785 -0.9964 +10909TIP3 OH255285 5.324 2.924 9.315 -0.2003 -0.0548 0.0538 +10909TIP3 H155286 5.401 2.867 9.324 -2.0658 -2.5545 1.2846 +10909TIP3 H255287 5.355 2.997 9.261 3.2284 -0.4972 1.1672 +10910TIP3 OH255288 4.496 4.661 8.166 0.0966 0.5597 -0.3809 +10910TIP3 H155289 4.426 4.694 8.223 0.4913 0.4097 0.1964 +10910TIP3 H255290 4.560 4.733 8.163 -0.2071 0.8079 -1.1357 +10911TIP3 OH255291 6.366 1.395 8.343 0.5119 0.0394 0.0424 +10911TIP3 H155292 6.461 1.389 8.342 0.4837 -0.4377 -1.2392 +10911TIP3 H255293 6.348 1.485 8.373 1.4460 1.0632 -2.2202 +10912TIP3 OH255294 5.286 2.017 7.433 -0.5444 0.1563 0.3026 +10912TIP3 H155295 5.343 1.943 7.413 -2.0589 -0.8298 -0.6217 +10912TIP3 H255296 5.337 2.094 7.408 0.8349 -0.6001 0.6971 +10913TIP3 OH255297 4.287 1.862 2.245 -0.0462 -0.2839 -0.3730 +10913TIP3 H155298 4.287 1.767 2.256 3.0733 -0.3131 0.4021 +10913TIP3 H255299 4.329 1.876 2.160 3.4935 0.2913 1.2562 +10914TIP3 OH255300 2.360 5.249 2.370 -0.0580 -0.2809 -0.2453 +10914TIP3 H155301 2.450 5.226 2.348 -0.7406 -2.7351 -0.7800 +10914TIP3 H255302 2.360 5.259 2.465 0.1827 -3.7704 0.2458 +10915TIP3 OH255303 0.646 2.393 2.880 0.2336 -0.1268 -0.5340 +10915TIP3 H155304 0.680 2.341 2.952 -0.2502 1.5792 1.0231 +10915TIP3 H255305 0.554 2.365 2.871 0.2352 -0.1968 -0.3318 +10916TIP3 OH255306 7.423 0.389 2.831 -0.3382 0.6934 -0.0405 +10916TIP3 H155307 7.434 0.423 2.742 1.3392 -1.0305 -0.5663 +10916TIP3 H255308 7.444 0.464 2.888 -1.8773 1.9468 -1.0447 +10917TIP3 OH255309 1.086 4.874 6.879 0.1874 -0.4754 -0.3591 +10917TIP3 H155310 1.134 4.792 6.869 -1.1453 -1.2654 -0.5442 +10917TIP3 H255311 1.102 4.922 6.798 0.6595 -0.7216 -0.4140 +10918TIP3 OH255312 0.280 4.929 0.005 -0.2156 -0.3060 -0.3296 +10918TIP3 H155313 0.203 4.925 0.062 -0.9794 1.7142 -1.1230 +10918TIP3 H255314 0.292 4.839 -0.025 -2.0546 -0.7524 0.1327 +10919TIP3 OH255315 5.488 1.540 1.586 -0.0287 0.3277 -0.5559 +10919TIP3 H155316 5.514 1.560 1.676 1.1610 -0.8267 -0.6043 +10919TIP3 H255317 5.410 1.484 1.595 0.8830 -0.9385 -0.1458 +10920TIP3 OH255318 7.408 5.199 2.277 0.0489 0.3421 0.3488 +10920TIP3 H155319 7.468 5.126 2.293 0.5768 0.2036 -1.9986 +10920TIP3 H255320 7.337 5.161 2.226 -0.7120 1.0752 0.8375 +10921TIP3 OH255321 1.220 6.193 1.606 0.0037 0.1254 0.2500 +10921TIP3 H155322 1.289 6.126 1.613 1.4641 1.5490 0.1059 +10921TIP3 H255323 1.159 6.172 1.677 1.1264 -0.6011 1.0435 +10922TIP3 OH255324 2.750 3.153 2.016 0.1445 -0.0557 -0.2562 +10922TIP3 H155325 2.732 3.209 2.091 0.7543 -0.4210 0.1772 +10922TIP3 H255326 2.690 3.183 1.948 -1.2604 -0.4857 0.7409 +10923TIP3 OH255327 0.425 7.160 3.146 0.5207 0.1020 -0.0654 +10923TIP3 H155328 0.446 7.251 3.125 0.8641 -0.0051 -0.1936 +10923TIP3 H255329 0.510 7.118 3.158 0.4695 -0.7998 -2.4576 +10924TIP3 OH255330 6.102 5.620 8.191 0.4938 -0.4310 0.0265 +10924TIP3 H155331 6.098 5.566 8.112 1.0660 -3.0123 1.6556 +10924TIP3 H255332 6.042 5.692 8.173 0.6009 -0.9070 -2.7420 +10925TIP3 OH255333 6.937 1.553 1.463 -0.1502 -0.3348 -0.1654 +10925TIP3 H155334 6.979 1.609 1.398 -0.7244 0.2861 -0.0107 +10925TIP3 H255335 6.913 1.613 1.534 -1.1843 -0.6965 -0.1967 +10926TIP3 OH255336 6.948 3.540 6.851 -0.3386 0.1948 -0.0939 +10926TIP3 H155337 6.959 3.567 6.759 -1.3753 -0.5978 -0.4624 +10926TIP3 H255338 6.906 3.616 6.893 1.3140 1.0764 0.0601 +10927TIP3 OH255339 2.228 6.611 10.058 -1.0558 0.3425 -0.6874 +10927TIP3 H155340 2.298 6.590 9.995 -1.1284 0.2676 -0.7431 +10927TIP3 H255341 2.170 6.670 10.011 -1.7643 -0.6631 -1.1082 +10928TIP3 OH255342 2.801 2.175 0.389 0.2671 0.3428 0.6239 +10928TIP3 H155343 2.782 2.107 0.324 0.8431 -0.9188 1.7196 +10928TIP3 H255344 2.737 2.160 0.459 -1.9249 3.1883 -0.6076 +10929TIP3 OH255345 2.637 2.083 0.579 -0.1155 0.1910 0.3404 +10929TIP3 H155346 2.627 1.989 0.560 -0.2806 0.3938 -0.6281 +10929TIP3 H255347 2.651 2.087 0.674 1.1114 -0.9197 0.2463 +10930TIP3 OH255348 5.611 5.249 8.145 0.3817 -0.6733 -0.1414 +10930TIP3 H155349 5.548 5.194 8.098 0.0701 0.1328 -0.6852 +10930TIP3 H255350 5.675 5.275 8.079 0.4007 -0.2003 0.0567 +10931TIP3 OH255351 3.332 4.243 0.500 -0.2418 -0.0161 0.5716 +10931TIP3 H155352 3.370 4.320 0.459 0.5897 -1.0195 -0.6369 +10931TIP3 H255353 3.406 4.184 0.513 -1.0741 -1.2413 -0.0129 +10932TIP3 OH255354 1.000 4.579 2.179 -0.1784 0.2233 0.1356 +10932TIP3 H155355 1.014 4.550 2.269 0.9435 0.0127 -0.0966 +10932TIP3 H255356 1.061 4.652 2.167 1.7316 -1.4900 -1.2824 +10933TIP3 OH255357 7.472 4.518 9.339 -0.2884 0.3692 0.0284 +10933TIP3 H155358 7.484 4.459 9.414 -2.7398 -0.0376 0.1762 +10933TIP3 H255359 7.467 4.459 9.264 -0.2016 0.5862 -0.1467 +10934TIP3 OH255360 5.253 1.086 1.689 -0.1118 -0.1906 0.3658 +10934TIP3 H155361 5.249 1.040 1.773 1.9509 0.1515 0.6882 +10934TIP3 H255362 5.281 1.020 1.627 -1.2468 -0.3452 0.0001 +10935TIP3 OH255363 3.077 2.849 0.027 0.3986 0.5744 -0.0993 +10935TIP3 H155364 3.056 2.850 -0.067 0.6786 -0.5065 -0.1843 +10935TIP3 H255365 3.002 2.892 0.068 0.0549 0.6435 -0.7760 +10936TIP3 OH255366 6.999 4.135 3.191 -0.3874 0.3608 -0.0476 +10936TIP3 H155367 7.037 4.049 3.208 -1.4760 -0.1475 -0.1326 +10936TIP3 H255368 6.921 4.117 3.139 0.7851 1.5856 -2.3692 +10937TIP3 OH255369 1.214 3.720 1.193 -0.1020 -0.7057 -0.1184 +10937TIP3 H155370 1.215 3.756 1.282 -0.7954 -0.8276 -0.0511 +10937TIP3 H255371 1.144 3.655 1.195 -1.9337 1.0929 -1.4191 +10938TIP3 OH255372 1.423 5.893 0.553 0.2171 -0.0867 -0.3210 +10938TIP3 H155373 1.506 5.850 0.537 0.4434 0.7787 -1.6868 +10938TIP3 H255374 1.359 5.822 0.558 0.8046 -0.6686 -0.9407 +10939TIP3 OH255375 0.217 0.845 9.532 -0.5418 -0.2070 0.4035 +10939TIP3 H155376 0.192 0.928 9.572 -3.1109 -0.9064 0.4323 +10939TIP3 H255377 0.182 0.850 9.443 0.3409 -0.8008 0.0032 +10940TIP3 OH255378 7.043 6.473 2.164 -0.3468 0.2311 0.0021 +10940TIP3 H155379 7.043 6.378 2.172 -1.1571 0.0570 -1.6343 +10940TIP3 H255380 6.969 6.502 2.217 1.0724 0.1584 2.1118 +10941TIP3 OH255381 1.520 7.249 8.133 0.0580 -0.1373 -0.3548 +10941TIP3 H155382 1.592 7.205 8.177 -2.2096 -0.3560 3.7053 +10941TIP3 H255383 1.472 7.180 8.088 0.9321 -0.3786 -0.9423 +10942TIP3 OH255384 3.051 4.028 1.120 0.2973 0.1415 -0.1352 +10942TIP3 H155385 3.050 3.943 1.075 -1.3054 0.4802 -0.8142 +10942TIP3 H255386 3.083 4.090 1.054 -2.3883 0.6986 -1.0431 +10943TIP3 OH255387 2.243 3.125 9.475 -0.4909 0.3085 -0.1315 +10943TIP3 H155388 2.240 3.102 9.382 -1.4216 0.7439 -0.2120 +10943TIP3 H255389 2.316 3.187 9.482 -1.8528 2.1107 -1.0109 +10944TIP3 OH255390 1.725 4.518 0.132 -0.0876 0.6459 -0.2226 +10944TIP3 H155391 1.714 4.590 0.194 -0.3119 -0.0517 0.5662 +10944TIP3 H255392 1.730 4.560 0.046 0.2291 1.6290 0.2662 +10945TIP3 OH255393 0.690 6.201 9.512 0.5414 -0.1170 0.1813 +10945TIP3 H155394 0.623 6.142 9.479 -1.0077 1.9637 -0.6566 +10945TIP3 H255395 0.643 6.263 9.568 1.7344 1.3890 -0.3933 +10946TIP3 OH255396 6.700 4.046 7.512 0.2168 0.7763 0.0335 +10946TIP3 H155397 6.627 4.053 7.450 0.1747 1.1763 0.1203 +10946TIP3 H255398 6.729 4.137 7.524 0.7263 0.6176 0.0033 +10947TIP3 OH255399 1.714 3.656 0.662 0.5365 0.0304 -0.2841 +10947TIP3 H155400 1.702 3.700 0.578 -0.9294 0.3215 0.0518 +10947TIP3 H255401 1.650 3.585 0.661 0.2353 0.2649 0.7126 +10948TIP3 OH255402 1.634 1.457 1.721 0.4824 0.0985 -0.3790 +10948TIP3 H155403 1.642 1.533 1.664 3.2231 0.5907 0.5668 +10948TIP3 H255404 1.703 1.398 1.692 0.5749 -0.5542 1.0972 +10949TIP3 OH255405 3.439 2.031 6.433 0.1713 0.3871 -0.7165 +10949TIP3 H155406 3.474 2.109 6.391 -1.1546 1.6344 0.3806 +10949TIP3 H255407 3.508 2.002 6.492 0.9335 0.2887 -1.6181 +10950TIP3 OH255408 2.883 6.397 0.243 0.1976 0.4005 0.1089 +10950TIP3 H155409 2.851 6.377 0.155 -0.7414 2.7334 -0.1545 +10950TIP3 H255410 2.818 6.360 0.302 0.0168 0.1740 -0.2296 +10951TIP3 OH255411 0.782 7.241 9.050 0.2698 0.2003 -0.7460 +10951TIP3 H155412 0.850 7.174 9.060 0.4307 0.3876 -0.5727 +10951TIP3 H255413 0.772 7.278 9.138 -0.0271 0.2034 -0.7804 +10952TIP3 OH255414 4.787 6.578 7.602 0.3583 -0.1098 0.5095 +10952TIP3 H155415 4.700 6.558 7.567 0.0137 -0.3096 1.4467 +10952TIP3 H255416 4.793 6.526 7.682 1.2946 0.0028 0.5222 +10953TIP3 OH255417 1.337 0.211 6.577 0.2388 -0.1896 -0.1969 +10953TIP3 H155418 1.303 0.301 6.571 0.6786 -0.0135 -0.0727 +10953TIP3 H255419 1.431 0.221 6.568 0.2195 -0.7330 -1.0919 +10954TIP3 OH255420 1.265 7.360 0.101 -0.7136 -0.0960 0.1762 +10954TIP3 H155421 1.282 7.295 0.032 -2.5519 -1.6907 1.1199 +10954TIP3 H255422 1.301 7.321 0.180 2.0738 2.0673 0.1249 +10955TIP3 OH255423 4.057 0.161 0.396 -0.3657 0.2315 0.1841 +10955TIP3 H155424 3.986 0.177 0.459 1.1153 3.0668 1.3508 +10955TIP3 H255425 4.113 0.097 0.439 -0.7084 0.1907 0.5786 +10956TIP3 OH255426 5.299 5.159 1.153 0.5643 -0.3095 -0.2073 +10956TIP3 H155427 5.359 5.185 1.084 0.0715 -1.6465 -1.1788 +10956TIP3 H255428 5.349 5.099 1.208 0.8580 0.5087 0.4431 +10957TIP3 OH255429 1.218 3.713 9.072 0.4277 0.6282 -0.0504 +10957TIP3 H155430 1.204 3.736 8.980 -1.7928 3.0135 0.7758 +10957TIP3 H255431 1.155 3.643 9.089 1.0976 -0.0767 -0.3867 +10958TIP3 OH255432 7.384 0.716 9.709 -0.2189 0.0068 0.6369 +10958TIP3 H155433 7.399 0.623 9.720 -0.6163 -0.1216 0.1239 +10958TIP3 H255434 7.410 0.735 9.619 1.2874 0.6931 1.1851 +10959TIP3 OH255435 5.632 3.224 7.650 -0.6305 -0.3204 -0.6226 +10959TIP3 H155436 5.671 3.195 7.567 -0.2768 0.5450 -0.7660 +10959TIP3 H255437 5.705 3.224 7.712 -0.8658 -0.8278 -0.3354 +10960TIP3 OH255438 1.957 4.013 6.869 -0.0583 0.3985 -0.5446 +10960TIP3 H155439 1.881 3.999 6.812 -1.6854 1.4887 1.2358 +10960TIP3 H255440 1.948 3.947 6.938 2.5750 -1.7448 -2.0575 +10961TIP3 OH255441 2.355 5.348 9.605 0.1166 -0.0351 -0.7425 +10961TIP3 H155442 2.425 5.394 9.558 0.9194 -1.0265 -0.5405 +10961TIP3 H255443 2.377 5.360 9.697 -0.0794 -0.2099 -0.6744 +10962TIP3 OH255444 1.226 1.056 8.684 -0.2709 -0.6103 -0.1395 +10962TIP3 H155445 1.175 1.137 8.684 0.8935 0.1721 1.4341 +10962TIP3 H255446 1.161 0.986 8.698 -1.1500 0.1330 -0.4041 +10963TIP3 OH255447 4.268 7.329 0.271 0.0715 0.0476 0.0927 +10963TIP3 H155448 4.260 7.253 0.213 0.0134 0.7231 -0.8148 +10963TIP3 H255449 4.178 7.352 0.294 0.0113 0.5491 -0.6025 +10964TIP3 OH255450 6.010 5.718 1.658 0.4429 -0.0302 -0.1457 +10964TIP3 H155451 6.017 5.625 1.638 0.1643 0.0170 -0.4613 +10964TIP3 H255452 5.953 5.722 1.734 -1.2253 0.0155 -1.3604 +10965TIP3 OH255453 3.931 6.097 7.750 -0.7071 0.4614 -0.0302 +10965TIP3 H155454 3.937 6.137 7.837 1.9894 -1.0650 0.6081 +10965TIP3 H255455 4.022 6.089 7.721 -1.4216 -0.8974 -2.1178 +10966TIP3 OH255456 7.179 4.828 0.661 -0.4509 -0.3298 -0.4831 +10966TIP3 H155457 7.246 4.891 0.687 -0.8423 -0.8760 2.1265 +10966TIP3 H255458 7.142 4.797 0.744 -1.6626 -2.4892 -1.7418 +10967TIP3 OH255459 4.312 0.833 2.178 0.0732 0.4982 -0.3249 +10967TIP3 H155460 4.269 0.873 2.254 1.7088 2.6698 -0.4728 +10967TIP3 H255461 4.328 0.743 2.205 -1.9260 0.4059 0.7914 +10968TIP3 OH255462 2.557 0.151 9.913 -0.1425 0.5562 -0.1320 +10968TIP3 H155463 2.479 0.192 9.950 -0.9983 0.7930 -2.0798 +10968TIP3 H255464 2.525 0.104 9.836 1.5061 -0.1207 -0.4409 +10969TIP3 OH255465 3.923 5.274 0.518 -0.3707 0.1981 0.0509 +10969TIP3 H155466 3.963 5.209 0.576 -1.0699 -0.7734 -0.5288 +10969TIP3 H255467 3.830 5.270 0.538 -0.2924 2.1618 1.1069 +10970TIP3 OH255468 6.714 5.237 2.784 -0.1659 0.5311 -0.4795 +10970TIP3 H155469 6.738 5.177 2.713 -0.5558 -0.6868 0.3807 +10970TIP3 H255470 6.790 5.294 2.794 0.1230 0.3448 -1.4681 +10971TIP3 OH255471 0.873 2.142 0.249 0.4533 -0.4983 0.3025 +10971TIP3 H155472 0.875 2.164 0.342 2.2243 -1.2151 0.4595 +10971TIP3 H255473 0.950 2.185 0.212 -1.0506 1.0968 -1.1973 +10972TIP3 OH255474 6.669 3.008 6.589 -0.0443 0.7348 -0.3954 +10972TIP3 H155475 6.734 2.987 6.522 -0.4653 -0.2328 -0.5204 +10972TIP3 H255476 6.683 3.101 6.608 2.1984 0.2879 0.4819 +10973TIP3 OH255477 4.070 3.786 9.052 -0.0237 -0.3943 0.2197 +10973TIP3 H155478 4.116 3.849 8.996 -2.8284 1.4510 -0.1787 +10973TIP3 H255479 4.048 3.714 8.993 0.7557 -0.4506 -0.0098 +10974TIP3 OH255480 2.657 4.797 0.632 0.3148 0.6220 0.3264 +10974TIP3 H155481 2.650 4.704 0.655 0.0882 0.2193 -1.2035 +10974TIP3 H255482 2.696 4.797 0.544 -2.2881 1.7670 -0.9634 +10975TIP3 OH255483 5.599 0.153 0.802 -0.0121 -0.1222 -0.4611 +10975TIP3 H155484 5.569 0.218 0.866 0.3069 -1.7353 1.3989 +10975TIP3 H255485 5.653 0.203 0.741 -1.7380 1.7880 -0.5541 +10976TIP3 OH255486 3.936 7.020 0.559 -0.4228 0.1672 0.2216 +10976TIP3 H155487 3.844 6.993 0.564 -0.3679 -0.0285 0.1954 +10976TIP3 H255488 3.963 7.028 0.651 -0.5404 0.4804 0.2274 +10977TIP3 OH255489 7.131 6.453 7.609 -0.4091 0.2405 -0.1438 +10977TIP3 H155490 7.084 6.524 7.653 0.9937 0.5523 0.9189 +10977TIP3 H255491 7.083 6.440 7.527 -0.5964 2.6022 -0.4981 +10978TIP3 OH255492 5.658 2.597 9.804 -0.2299 -0.2840 0.4382 +10978TIP3 H155493 5.661 2.501 9.804 2.3393 -0.2847 -0.7513 +10978TIP3 H255494 5.731 2.623 9.860 -1.6895 1.0461 1.8274 +10979TIP3 OH255495 5.215 4.386 1.177 0.1533 -0.3893 0.0266 +10979TIP3 H155496 5.197 4.304 1.131 -0.9425 0.0473 -0.3392 +10979TIP3 H255497 5.198 4.454 1.113 -0.8011 0.2087 0.8901 +10980TIP3 OH255498 3.489 3.135 9.084 0.4988 0.2316 0.1427 +10980TIP3 H155499 3.465 3.089 9.004 1.8543 0.9615 -0.7003 +10980TIP3 H255500 3.520 3.066 9.143 0.9695 -0.1283 -0.5184 +10981TIP3 OH255501 6.635 2.031 2.191 -0.2623 0.2222 0.0300 +10981TIP3 H155502 6.593 1.970 2.253 2.0201 0.1852 1.6688 +10981TIP3 H255503 6.690 1.975 2.136 0.3671 0.5738 0.2838 +10982TIP3 OH255504 2.235 5.121 0.365 0.1885 -0.2914 0.1148 +10982TIP3 H155505 2.308 5.146 0.422 -0.5943 0.6197 0.7454 +10982TIP3 H255506 2.173 5.077 0.424 0.1348 -0.8881 -0.3805 +10983TIP3 OH255507 3.657 5.278 0.547 0.5824 0.1524 0.2327 +10983TIP3 H155508 3.621 5.211 0.606 0.7912 -1.7681 -1.6951 +10983TIP3 H255509 3.586 5.341 0.536 -0.6900 -1.2899 -0.1445 +10984TIP3 OH255510 4.182 2.941 7.021 -0.6286 -0.0629 -0.1252 +10984TIP3 H155511 4.153 2.889 6.945 0.4960 -1.3117 0.2688 +10984TIP3 H255512 4.277 2.934 7.020 -0.3704 2.4896 -0.3676 +10985TIP3 OH255513 1.344 7.438 2.404 0.0285 0.1647 -0.2501 +10985TIP3 H155514 1.356 7.352 2.442 -0.6128 -0.6278 -1.7537 +10985TIP3 H255515 1.433 7.473 2.393 0.2697 -0.1421 0.7007 +10986TIP3 OH255516 2.578 1.740 9.607 0.9724 0.5047 0.5905 +10986TIP3 H155517 2.660 1.763 9.563 0.7239 1.0902 0.4194 +10986TIP3 H255518 2.599 1.744 9.700 1.2060 0.3969 0.5432 +10987TIP3 OH255519 7.420 1.739 7.944 -0.3314 -0.1282 0.1881 +10987TIP3 H155520 7.408 1.798 7.870 -0.0106 1.5394 1.4259 +10987TIP3 H255521 7.338 1.745 7.994 -0.8807 -1.8813 -0.4140 +10988TIP3 OH255522 3.423 6.318 8.210 -0.4262 0.1852 0.2895 +10988TIP3 H155523 3.499 6.260 8.202 -1.7456 -1.4269 -1.6471 +10988TIP3 H255524 3.459 6.400 8.244 1.8836 -1.0324 1.0411 +10989TIP3 OH255525 7.461 6.966 8.443 -0.0076 -0.5643 -0.5156 +10989TIP3 H155526 7.491 7.022 8.372 -0.1436 -0.3178 -0.3798 +10989TIP3 H255527 7.380 7.006 8.473 0.9936 0.4267 1.0363 +10990TIP3 OH255528 3.725 0.525 1.559 0.3721 -0.4075 -0.3195 +10990TIP3 H155529 3.700 0.594 1.621 0.2055 -2.0193 1.4831 +10990TIP3 H255530 3.820 0.534 1.552 0.3395 0.0883 -0.2079 +10991TIP3 OH255531 4.128 0.132 8.231 0.1294 0.4969 0.2298 +10991TIP3 H155532 4.165 0.054 8.190 0.0810 0.9337 -0.6513 +10991TIP3 H255533 4.125 0.110 8.324 -1.4676 -1.2318 -0.1530 +10992TIP3 OH255534 3.357 5.538 0.847 -0.0522 0.2836 -0.1933 +10992TIP3 H155535 3.407 5.588 0.912 -1.2368 -0.7097 1.5507 +10992TIP3 H255536 3.273 5.583 0.842 -0.7103 -0.8228 0.5334 +10993TIP3 OH255537 6.047 1.992 2.550 -0.0582 -0.1506 0.5912 +10993TIP3 H155538 6.068 2.004 2.458 -0.8214 -1.3568 0.2367 +10993TIP3 H255539 6.113 2.043 2.597 -0.3994 1.4812 -0.6283 +10994TIP3 OH255540 2.588 6.074 1.475 0.0524 -0.6877 0.4063 +10994TIP3 H155541 2.672 6.111 1.504 -0.1009 -1.1600 1.4838 +10994TIP3 H255542 2.522 6.120 1.526 -0.3690 -0.2820 -0.4784 +10995TIP3 OH255543 7.400 4.233 8.160 -0.5268 0.0885 -0.1394 +10995TIP3 H155544 7.431 4.242 8.069 0.5155 0.2017 0.2121 +10995TIP3 H255545 7.479 4.240 8.213 -1.2260 0.9243 0.8441 +10996TIP3 OH255546 4.807 1.289 0.146 -0.8382 -0.0537 -0.4910 +10996TIP3 H155547 4.834 1.358 0.085 -1.2062 -0.3716 -1.0199 +10996TIP3 H255548 4.812 1.208 0.094 0.6436 -0.5933 0.4048 +10997TIP3 OH255549 6.360 5.984 0.854 0.0271 -0.7374 -0.3936 +10997TIP3 H155550 6.347 6.046 0.783 -0.0085 -0.5327 -0.2086 +10997TIP3 H255551 6.454 5.980 0.867 0.0705 -1.1501 -0.7818 +10998TIP3 OH255552 4.598 1.209 9.986 -0.4575 0.3962 0.1971 +10998TIP3 H155553 4.630 1.299 9.993 0.7607 -0.0375 0.4112 +10998TIP3 H255554 4.670 1.155 10.020 -1.0326 -0.6799 -0.2479 +10999TIP3 OH255555 1.268 6.543 0.637 -0.4939 0.2569 0.5287 +10999TIP3 H155556 1.353 6.507 0.662 -0.3131 -0.3345 -0.8637 +10999TIP3 H255557 1.204 6.483 0.675 -0.2038 -1.3226 -1.3420 +11000TIP3 OH255558 7.176 4.910 9.102 0.5202 0.5592 -0.4436 +11000TIP3 H155559 7.205 4.862 9.024 1.7203 0.1224 0.2383 +11000TIP3 H255560 7.140 4.843 9.159 1.2175 0.6011 0.0665 +11001TIP3 OH255561 5.089 3.571 3.180 0.4715 0.4362 -0.3490 +11001TIP3 H155562 5.046 3.493 3.146 0.7132 -0.0769 0.5126 +11001TIP3 H255563 5.018 3.626 3.212 0.3494 0.2759 -0.3458 +11002TIP3 OH255564 0.666 2.278 8.548 -0.1533 -0.9124 0.7826 +11002TIP3 H155565 0.702 2.284 8.460 -1.0791 0.3934 0.4643 +11002TIP3 H255566 0.743 2.283 8.606 0.2681 1.7772 0.1253 +11003TIP3 OH255567 1.999 2.535 9.079 0.2585 -0.2798 -0.3885 +11003TIP3 H155568 2.010 2.627 9.058 0.9879 -0.0562 0.8428 +11003TIP3 H255569 2.081 2.494 9.051 0.5008 -0.2888 0.2946 +11004TIP3 OH255570 1.661 5.970 2.867 0.2970 -0.3969 0.4430 +11004TIP3 H155571 1.749 5.959 2.829 0.4918 0.4658 0.6192 +11004TIP3 H255572 1.655 5.902 2.934 1.4438 0.4813 1.4922 +11005TIP3 OH255573 1.834 7.096 9.372 -0.8060 0.1603 -0.2766 +11005TIP3 H155574 1.780 7.043 9.431 1.9399 -0.9530 1.4318 +11005TIP3 H255575 1.877 7.032 9.315 0.2669 0.8043 -0.2102 +11006TIP3 OH255576 0.701 5.273 7.544 0.9958 -0.0890 0.7168 +11006TIP3 H155577 0.692 5.179 7.562 -0.3984 -1.1912 -4.3588 +11006TIP3 H255578 0.622 5.296 7.496 1.1876 3.8924 1.9362 +11007TIP3 OH255579 3.355 2.967 8.857 0.2609 0.1400 0.0321 +11007TIP3 H155580 3.426 2.919 8.815 0.0646 1.3094 -1.7645 +11007TIP3 H255581 3.310 3.010 8.784 -0.6980 1.5163 1.3918 +11008TIP3 OH255582 4.202 5.170 1.930 -0.0529 -0.3757 -0.2982 +11008TIP3 H155583 4.223 5.234 1.999 1.3806 -1.1290 0.0111 +11008TIP3 H255584 4.145 5.218 1.870 1.2848 1.3539 -0.2893 +11009TIP3 OH255585 7.298 7.546 0.573 -0.0721 0.0410 0.0091 +11009TIP3 H155586 7.306 7.576 0.482 -1.1296 -1.1603 -0.5020 +11009TIP3 H255587 7.339 7.460 0.573 0.2975 0.2150 0.7767 +11010TIP3 OH255588 1.885 5.830 8.861 0.0208 -0.3501 0.1428 +11010TIP3 H155589 1.835 5.815 8.781 -2.5701 -3.1673 2.0615 +11010TIP3 H255590 1.960 5.772 8.855 1.5296 1.6040 -1.3794 +11011TIP3 OH255591 3.068 4.960 0.677 0.5506 -0.1655 0.5107 +11011TIP3 H155592 3.080 4.916 0.593 -1.5322 -0.7320 0.4412 +11011TIP3 H255593 3.085 4.891 0.742 2.0003 0.2306 0.5851 +11012TIP3 OH255594 1.692 2.674 9.187 0.1821 0.0882 0.3261 +11012TIP3 H155595 1.599 2.690 9.172 0.0671 -0.4034 0.5076 +11012TIP3 H255596 1.706 2.583 9.160 0.9760 0.6670 -1.3639 +11013TIP3 OH255597 2.363 3.845 7.626 -0.4679 0.5020 0.0162 +11013TIP3 H155598 2.291 3.787 7.650 -0.7275 0.9318 0.2886 +11013TIP3 H255599 2.321 3.918 7.580 -0.2179 0.7912 0.2399 +11014TIP3 OH255600 7.152 4.398 8.128 0.5425 0.2634 0.3242 +11014TIP3 H155601 7.202 4.427 8.052 1.9056 -0.5427 0.8758 +11014TIP3 H255602 7.218 4.378 8.194 -0.5722 0.1644 1.4529 +11015TIP3 OH255603 4.151 1.643 1.648 0.1038 -0.9164 -0.0917 +11015TIP3 H155604 4.226 1.685 1.606 0.5717 -1.3466 0.3068 +11015TIP3 H255605 4.095 1.716 1.674 0.7313 -0.5517 0.2652 +11016TIP3 OH255606 6.828 2.099 0.318 0.3682 -0.2138 -0.1431 +11016TIP3 H155607 6.803 2.191 0.303 -1.4555 -0.9833 -2.5505 +11016TIP3 H255608 6.873 2.074 0.237 0.1308 -1.6570 0.1571 +11017TIP3 OH255609 1.190 2.656 3.357 -0.6528 -0.2948 0.3686 +11017TIP3 H155610 1.110 2.689 3.316 0.5564 1.3436 -0.7859 +11017TIP3 H255611 1.161 2.582 3.409 -2.7240 -0.5865 -1.0844 +11018TIP3 OH255612 6.125 4.120 7.660 0.6803 0.2571 0.1490 +11018TIP3 H155613 6.173 4.170 7.594 -1.3187 0.9845 -0.8263 +11018TIP3 H255614 6.185 4.049 7.685 2.7296 1.8392 -0.0367 +11019TIP3 OH255615 0.776 3.011 2.669 -0.6738 0.0874 0.1925 +11019TIP3 H155616 0.693 3.002 2.715 -0.7269 0.5315 0.1847 +11019TIP3 H255617 0.843 3.002 2.737 -0.6349 -2.3617 -0.0721 +11020TIP3 OH255618 0.494 7.417 8.575 -0.0295 0.0912 -0.7744 +11020TIP3 H155619 0.419 7.397 8.519 -1.1385 2.9596 -0.4883 +11020TIP3 H255620 0.570 7.405 8.519 -1.0865 2.7505 -3.0287 +11021TIP3 OH255621 4.573 0.687 9.634 -0.2917 -0.6490 -0.7464 +11021TIP3 H155622 4.664 0.715 9.645 -0.9444 0.5551 2.6197 +11021TIP3 H255623 4.577 0.621 9.564 3.1737 -0.8102 -0.5784 +11022TIP3 OH255624 4.793 7.164 0.279 0.4083 0.2809 -0.4334 +11022TIP3 H155625 4.703 7.188 0.258 -0.1540 -0.6232 0.7914 +11022TIP3 H255626 4.847 7.224 0.227 -0.8886 0.7589 -1.2783 +11023TIP3 OH255627 1.266 0.398 8.116 0.3023 0.7438 0.0034 +11023TIP3 H155628 1.301 0.310 8.107 0.7219 0.8527 0.5162 +11023TIP3 H255629 1.287 0.441 8.033 0.5463 0.5149 -0.0539 +11024TIP3 OH255630 5.437 5.798 9.925 0.0850 -0.7453 0.6152 +11024TIP3 H155631 5.419 5.718 9.975 0.5228 0.3808 2.6932 +11024TIP3 H255632 5.527 5.786 9.893 0.1179 -1.1083 0.8332 +11025TIP3 OH255633 7.289 3.762 2.102 -0.2781 0.2867 0.1166 +11025TIP3 H155634 7.198 3.771 2.130 -0.4572 0.3045 -0.4687 +11025TIP3 H255635 7.284 3.737 2.010 0.3096 0.2810 0.0823 +11026TIP3 OH255636 4.920 3.421 7.640 0.4539 -0.5676 0.2946 +11026TIP3 H155637 4.999 3.379 7.606 -1.0820 -0.8200 -3.3659 +11026TIP3 H255638 4.918 3.507 7.599 -1.0775 -0.5115 0.4087 +11027TIP3 OH255639 3.956 6.260 1.436 0.2610 -0.1446 0.0338 +11027TIP3 H155640 3.881 6.200 1.433 0.0156 0.1705 -0.2578 +11027TIP3 H255641 3.917 6.348 1.428 0.7810 -0.0496 -2.1319 +11028TIP3 OH255642 3.042 0.887 8.269 -0.0431 0.1623 -0.1368 +11028TIP3 H155643 3.037 0.966 8.322 1.1810 -0.1368 0.4624 +11028TIP3 H255644 3.069 0.917 8.183 0.2545 0.4109 0.0444 +11029TIP3 OH255645 2.423 6.669 0.304 -0.5376 0.3026 -0.1549 +11029TIP3 H155646 2.443 6.752 0.261 2.7855 -0.2814 0.0274 +11029TIP3 H255647 2.504 6.643 0.347 -1.4252 -3.0130 -0.1492 +11030TIP3 OH255648 3.275 1.522 0.602 0.0350 0.1625 0.3048 +11030TIP3 H155649 3.253 1.608 0.565 -0.6513 0.2685 0.9518 +11030TIP3 H255650 3.280 1.464 0.526 1.4053 0.9431 -0.2438 +11031TIP3 OH255651 5.741 0.710 2.187 -0.5825 -0.1455 -0.2198 +11031TIP3 H155652 5.761 0.708 2.280 -1.4956 0.4645 0.0020 +11031TIP3 H255653 5.827 0.713 2.144 -0.1221 -1.3190 0.5498 +11032TIP3 OH255654 3.057 6.586 8.754 0.2009 0.0384 -0.5107 +11032TIP3 H155655 2.973 6.552 8.724 -1.6444 2.7798 1.0710 +11032TIP3 H255656 3.088 6.640 8.681 -1.4981 2.2074 0.2677 +11033TIP3 OH255657 0.469 5.217 0.464 -0.4363 -0.2301 0.2293 +11033TIP3 H155658 0.376 5.205 0.486 -0.9564 1.4229 -0.8850 +11033TIP3 H255659 0.500 5.129 0.444 -1.2788 -1.0609 2.3491 +11034TIP3 OH255660 2.387 2.691 3.159 -0.5730 0.3487 -0.4536 +11034TIP3 H155661 2.365 2.598 3.169 1.0913 0.0852 1.3499 +11034TIP3 H255662 2.399 2.702 3.064 0.4540 -1.6006 -0.6052 +11035TIP3 OH255663 2.333 6.175 9.213 -0.3178 -0.1124 0.6354 +11035TIP3 H155664 2.353 6.208 9.125 0.9234 1.3758 1.4281 +11035TIP3 H255665 2.384 6.094 9.220 -1.7308 -1.1758 -0.5636 +11036TIP3 OH255666 0.165 3.944 1.896 0.4019 0.6492 -0.2026 +11036TIP3 H155667 0.179 3.927 1.990 -3.3375 -0.1886 0.3775 +11036TIP3 H255668 0.142 3.858 1.860 -1.0520 1.4135 -1.1938 +11037TIP3 OH255669 3.857 3.850 7.161 0.8616 -0.2207 -0.9807 +11037TIP3 H155670 3.856 3.833 7.067 -0.5060 0.4388 -1.1175 +11037TIP3 H255671 3.831 3.942 7.170 0.6438 -0.3619 0.0507 +11038TIP3 OH255672 5.953 1.961 0.258 0.1068 -0.9781 0.2200 +11038TIP3 H155673 5.982 1.870 0.263 0.1984 -0.9316 0.5537 +11038TIP3 H255674 6.029 2.008 0.223 -0.1649 -1.1305 -0.6028 +11039TIP3 OH255675 1.564 0.321 7.739 -0.3372 0.3809 0.3209 +11039TIP3 H155676 1.495 0.384 7.719 -0.1772 0.2612 -0.6720 +11039TIP3 H255677 1.573 0.269 7.659 1.0720 0.5632 0.3326 +11040TIP3 OH255678 0.461 5.727 7.172 0.4085 -0.1247 -0.0366 +11040TIP3 H155679 0.475 5.656 7.109 0.0596 1.7340 -2.3410 +11040TIP3 H255680 0.393 5.694 7.231 -0.1821 -1.4741 -1.4250 +11041TIP3 OH255681 0.073 6.014 9.103 0.0558 0.5712 0.2066 +11041TIP3 H155682 0.055 6.069 9.027 1.6556 -0.2506 -0.8408 +11041TIP3 H255683 -0.002 5.955 9.109 -0.1559 0.7479 -0.6600 +11042TIP3 OH255684 3.119 5.059 1.521 0.4141 -0.0690 -0.0647 +11042TIP3 H155685 3.088 5.073 1.432 -1.1043 1.2545 0.6270 +11042TIP3 H255686 3.206 5.100 1.522 0.3232 0.1643 -0.8637 +11043TIP3 OH255687 2.677 6.775 7.204 0.4473 -0.2417 0.0464 +11043TIP3 H155688 2.640 6.791 7.117 0.9255 -1.9186 -0.5052 +11043TIP3 H255689 2.762 6.734 7.186 0.1523 -1.4509 1.2885 +11044TIP3 OH255690 4.200 5.015 2.565 -0.2167 0.3977 0.0193 +11044TIP3 H155691 4.296 5.009 2.563 -0.0864 1.8418 0.4006 +11044TIP3 H255692 4.183 5.109 2.563 -1.7478 0.1831 -3.8689 +11045TIP3 OH255693 3.591 4.585 1.359 -0.3333 -0.6370 0.2174 +11045TIP3 H155694 3.535 4.592 1.436 -0.0096 -1.4673 0.5508 +11045TIP3 H255695 3.578 4.667 1.311 0.2784 0.3769 1.7093 +11046TIP3 OH255696 6.215 5.881 1.305 -0.2111 -0.6753 -0.5192 +11046TIP3 H155697 6.287 5.829 1.340 1.3275 1.2344 -0.6797 +11046TIP3 H255698 6.139 5.823 1.310 0.5496 -1.6003 3.0362 +11047TIP3 OH255699 4.952 2.134 9.620 -0.4582 -0.2122 -0.1281 +11047TIP3 H155700 4.906 2.187 9.555 0.1579 -0.6783 -0.9721 +11047TIP3 H255701 4.946 2.044 9.586 0.5561 -0.3614 0.0451 +11048TIP3 OH255702 0.066 4.474 1.422 0.9103 -0.0219 -0.0107 +11048TIP3 H155703 0.035 4.507 1.337 -0.2433 -1.0831 -0.0440 +11048TIP3 H255704 0.013 4.396 1.437 2.3909 -0.9025 0.8320 +11049TIP3 OH255705 3.388 5.340 7.039 0.2063 0.4532 -0.3206 +11049TIP3 H155706 3.436 5.368 7.116 -1.5324 0.2555 0.8812 +11049TIP3 H255707 3.443 5.366 6.965 1.6901 1.0439 0.9584 +11050TIP3 OH255708 4.234 7.275 7.993 -0.4764 -0.8239 0.2587 +11050TIP3 H155709 4.280 7.196 7.965 1.2920 0.3287 -0.2121 +11050TIP3 H255710 4.141 7.251 7.989 -0.0329 -2.5118 -0.9693 +11051TIP3 OH255711 4.236 2.467 0.799 0.2102 0.2162 0.4810 +11051TIP3 H155712 4.148 2.486 0.769 0.2105 1.3672 1.1480 +11051TIP3 H255713 4.228 2.386 0.849 -0.1812 -0.4982 -0.7106 +11052TIP3 OH255714 1.927 6.502 8.919 0.0451 -0.4227 0.1469 +11052TIP3 H155715 2.005 6.471 8.964 1.1114 2.9343 0.8749 +11052TIP3 H255716 1.862 6.516 8.988 0.0216 0.1761 0.0050 +11053TIP3 OH255717 5.045 3.781 0.143 -0.9795 0.2502 -0.0885 +11053TIP3 H155718 5.017 3.767 0.233 2.8320 0.3006 1.2713 +11053TIP3 H255719 5.074 3.873 0.141 -3.0806 0.9771 -2.0945 +11054TIP3 OH255720 7.404 4.937 7.480 0.2710 0.0357 -0.3247 +11054TIP3 H155721 7.496 4.961 7.480 0.5308 -0.9397 0.3188 +11054TIP3 H255722 7.361 5.008 7.431 1.3819 0.3610 -0.8582 +11055TIP3 OH255723 0.950 6.300 7.516 0.0076 0.3079 0.2133 +11055TIP3 H155724 0.972 6.301 7.423 -0.7788 1.0749 0.0128 +11055TIP3 H255725 0.984 6.217 7.549 2.2336 0.9692 -0.2718 +11056TIP3 OH255726 0.232 2.714 7.592 0.1864 -0.3637 0.6456 +11056TIP3 H155727 0.143 2.695 7.562 -0.3647 0.5809 1.6090 +11056TIP3 H255728 0.278 2.745 7.515 -0.3602 -0.7358 0.1643 +11057TIP3 OH255729 2.181 4.810 1.000 0.0700 -0.4057 0.3105 +11057TIP3 H155730 2.198 4.726 0.958 0.5301 0.5486 -1.4892 +11057TIP3 H255731 2.094 4.836 0.969 0.0649 -0.0581 0.5987 +11058TIP3 OH255732 6.562 1.943 9.002 -0.0647 -0.2462 -0.0015 +11058TIP3 H155733 6.536 1.996 8.926 -0.6487 -0.2548 0.1913 +11058TIP3 H255734 6.544 1.853 8.975 -0.5648 -0.2276 0.2563 +11059TIP3 OH255735 2.289 6.936 1.174 -0.4738 -0.2459 0.0504 +11059TIP3 H155736 2.353 6.970 1.237 0.6195 -0.8543 -0.6944 +11059TIP3 H255737 2.294 6.997 1.100 0.9741 -1.5475 -0.9893 +11060TIP3 OH255738 3.363 2.335 0.696 0.4041 -0.0741 -0.3729 +11060TIP3 H155739 3.389 2.327 0.604 -0.1093 -1.5270 -0.4105 +11060TIP3 H255740 3.336 2.247 0.721 0.6336 0.2911 1.2130 +11061TIP3 OH255741 5.591 0.894 1.567 -0.0567 0.3553 0.1169 +11061TIP3 H155742 5.528 0.875 1.636 0.7114 0.4910 0.8601 +11061TIP3 H255743 5.666 0.839 1.586 0.2166 0.4831 -0.5412 +11062TIP3 OH255744 4.365 3.150 0.496 0.5502 0.3854 -0.5391 +11062TIP3 H155745 4.396 3.170 0.408 0.2145 -0.5043 -0.8761 +11062TIP3 H255746 4.365 3.054 0.500 -0.2805 0.3982 0.1143 +11063TIP3 OH255747 5.396 2.553 6.719 -0.0493 0.7920 -0.1666 +11063TIP3 H155748 5.335 2.594 6.781 -1.2253 0.7077 -1.2198 +11063TIP3 H255749 5.363 2.579 6.633 0.8292 -0.0885 -0.7884 +11064TIP3 OH255750 1.172 1.919 9.739 -0.3151 -0.0007 -0.2068 +11064TIP3 H155751 1.138 1.884 9.822 -1.8844 0.6290 -0.5383 +11064TIP3 H255752 1.173 1.844 9.680 -0.5085 -0.1707 0.0029 +11065TIP3 OH255753 4.791 0.081 7.363 0.0270 -0.1634 -0.1438 +11065TIP3 H155754 4.866 0.133 7.332 -0.0893 -0.3524 -0.7367 +11065TIP3 H255755 4.731 0.079 7.289 0.0771 -1.2471 -0.1702 +11066TIP3 OH255756 3.711 0.415 7.060 0.0505 0.7831 0.2472 +11066TIP3 H155757 3.678 0.489 7.009 2.8047 0.1524 -2.7841 +11066TIP3 H255758 3.800 0.440 7.083 -0.0413 -0.3636 2.0165 +11067TIP3 OH255759 5.698 1.346 8.238 0.2007 0.4994 0.3167 +11067TIP3 H155760 5.627 1.406 8.216 -0.5325 -0.2671 0.5271 +11067TIP3 H255761 5.671 1.305 8.320 1.3228 0.8580 0.8792 +11068TIP3 OH255762 5.061 5.069 0.655 0.1294 -0.2893 0.2595 +11068TIP3 H155763 5.074 5.105 0.567 0.9303 -0.2730 0.3811 +11068TIP3 H255764 5.127 5.112 0.708 0.4789 -1.2387 0.6064 +11069TIP3 OH255765 3.547 5.149 8.251 -0.0502 -0.8978 -0.5902 +11069TIP3 H155766 3.627 5.153 8.198 -0.1032 0.9478 -0.5923 +11069TIP3 H255767 3.483 5.105 8.194 -0.0271 0.7889 -2.0148 +11070TIP3 OH255768 1.642 6.936 8.189 -0.6949 -0.5450 -0.6052 +11070TIP3 H155769 1.599 6.854 8.167 -2.1929 0.1615 -0.4360 +11070TIP3 H255770 1.620 6.951 8.280 2.7570 -1.8082 0.5904 +11071TIP3 OH255771 3.139 3.328 7.731 0.7976 -0.0466 0.0433 +11071TIP3 H155772 3.079 3.387 7.686 0.7409 -0.4235 -0.3773 +11071TIP3 H255773 3.094 3.244 7.732 0.8737 -0.0835 0.6512 +11072TIP3 OH255774 6.576 1.938 1.811 -0.4232 -0.2893 0.1966 +11072TIP3 H155775 6.634 2.013 1.827 -2.3422 0.9123 1.9515 +11072TIP3 H255776 6.624 1.863 1.847 0.1834 0.6193 1.3667 +11073TIP3 OH255777 7.286 2.053 9.447 -0.2321 -0.3699 -0.0321 +11073TIP3 H155778 7.343 1.992 9.493 0.4480 0.6760 0.5256 +11073TIP3 H255779 7.329 2.067 9.362 -1.9815 -3.0727 -1.5169 +11074TIP3 OH255780 0.740 6.987 8.314 -0.1963 0.2957 -0.2783 +11074TIP3 H155781 0.786 6.904 8.323 -0.2442 0.3094 0.1172 +11074TIP3 H255782 0.773 7.024 8.232 1.1923 0.7232 0.4343 +11075TIP3 OH255783 7.201 2.684 1.777 0.0344 0.6797 0.4879 +11075TIP3 H155784 7.175 2.617 1.841 0.4759 -1.4930 -1.4562 +11075TIP3 H255785 7.254 2.746 1.827 3.0131 -2.5370 1.8125 +11076TIP3 OH255786 1.868 6.090 9.183 -0.3278 -0.1190 0.9221 +11076TIP3 H155787 1.803 6.038 9.135 0.4407 -0.8470 0.6313 +11076TIP3 H255788 1.945 6.033 9.187 1.5105 1.9058 -1.6843 +11077TIP3 OH255789 2.788 0.288 9.647 -0.0062 0.1561 0.1814 +11077TIP3 H155790 2.708 0.244 9.618 0.7237 -1.6078 0.7078 +11077TIP3 H255791 2.759 0.352 9.711 -1.0200 -0.3262 0.2147 +11078TIP3 OH255792 4.384 7.103 9.781 -0.3958 0.1286 -0.4877 +11078TIP3 H155793 4.437 7.035 9.825 -0.5619 0.4913 0.2912 +11078TIP3 H255794 4.371 7.069 9.693 0.7473 -0.1929 -0.5613 +11079TIP3 OH255795 2.987 4.324 7.382 0.1342 -0.1664 0.1259 +11079TIP3 H155796 3.054 4.374 7.335 0.5228 0.5442 1.3931 +11079TIP3 H255797 2.936 4.282 7.313 3.0484 -2.3612 -0.8930 +11080TIP3 OH255798 4.725 5.613 0.922 -0.6340 0.1734 0.1921 +11080TIP3 H155799 4.647 5.563 0.898 0.7516 -3.2474 2.1044 +11080TIP3 H255800 4.698 5.667 0.996 -1.4372 -0.2115 0.1884 +11081TIP3 OH255801 5.630 5.671 8.087 -0.2773 -0.3104 -1.0863 +11081TIP3 H155802 5.559 5.616 8.054 -0.8420 0.2282 -0.7928 +11081TIP3 H255803 5.597 5.761 8.080 0.1276 -0.0943 -0.3759 +11082TIP3 OH255804 4.653 3.068 8.645 0.2944 -0.0408 0.0682 +11082TIP3 H155805 4.707 3.043 8.720 -0.7860 0.5713 1.0845 +11082TIP3 H255806 4.678 3.158 8.626 1.8796 -0.7495 -1.5351 +11083TIP3 OH255807 2.697 6.488 1.134 -0.1030 0.3250 0.3520 +11083TIP3 H155808 2.732 6.551 1.071 0.0857 -1.1488 -1.0736 +11083TIP3 H255809 2.606 6.476 1.108 0.2391 -1.0179 -0.2601 +11084TIP3 OH255810 6.205 4.099 2.179 -0.5421 0.6060 0.0875 +11084TIP3 H155811 6.181 4.087 2.087 0.0784 0.8394 -0.1096 +11084TIP3 H255812 6.301 4.099 2.179 -0.5283 1.7951 0.5761 +11085TIP3 OH255813 0.310 3.826 2.078 -0.0585 0.3608 -0.6894 +11085TIP3 H155814 0.236 3.803 2.134 0.4891 -3.0528 -1.1758 +11085TIP3 H255815 0.381 3.845 2.139 -0.7675 1.7437 -0.2495 +11086TIP3 OH255816 4.803 1.855 1.389 -0.0949 -0.0102 0.1224 +11086TIP3 H155817 4.788 1.895 1.475 -0.9090 -0.1951 0.0749 +11086TIP3 H255818 4.839 1.769 1.409 1.8291 0.7754 0.2221 +11087TIP3 OH255819 0.952 3.242 7.032 1.0661 -0.2543 -0.3230 +11087TIP3 H155820 0.924 3.263 6.943 0.0058 -2.0876 -0.4807 +11087TIP3 H255821 0.917 3.313 7.086 -1.1745 -0.7835 -0.9616 +11088TIP3 OH255822 1.380 5.233 0.224 0.1038 0.0054 -0.0829 +11088TIP3 H155823 1.354 5.324 0.239 0.4553 -0.1639 1.7821 +11088TIP3 H255824 1.475 5.236 0.217 0.0678 -0.1445 -0.6795 +11089TIP3 OH255825 0.895 6.825 8.635 -0.4087 -0.5046 -0.2858 +11089TIP3 H155826 0.850 6.849 8.715 -1.6110 0.3146 -1.1812 +11089TIP3 H255827 0.839 6.757 8.595 0.4818 -1.3409 -0.1600 +11090TIP3 OH255828 5.112 4.697 3.021 -0.2708 -0.2697 0.5329 +11090TIP3 H155829 5.067 4.624 2.978 -0.8166 1.1709 -1.4590 +11090TIP3 H255830 5.042 4.749 3.060 -0.1192 0.5032 -0.2026 +11091TIP3 OH255831 0.260 6.250 8.393 -0.5198 -0.1318 0.4554 +11091TIP3 H155832 0.228 6.251 8.303 -0.1893 -0.5221 0.3302 +11091TIP3 H255833 0.282 6.341 8.412 0.6629 -0.2347 -0.3246 +11092TIP3 OH255834 2.201 5.420 9.871 -0.3365 0.4290 0.0517 +11092TIP3 H155835 2.240 5.333 9.878 2.5212 1.5331 -0.6549 +11092TIP3 H255836 2.132 5.410 9.805 -0.2267 -1.3525 0.1749 +11093TIP3 OH255837 4.340 1.375 0.383 0.0806 0.0929 0.6716 +11093TIP3 H155838 4.329 1.280 0.380 -0.6232 0.1919 -0.0438 +11093TIP3 H255839 4.430 1.389 0.352 -0.4907 -0.2266 -1.2673 +11094TIP3 OH255840 3.061 1.993 0.528 0.3112 0.2736 -0.0106 +11094TIP3 H155841 3.045 2.004 0.621 2.1942 1.5100 0.2185 +11094TIP3 H255842 2.975 1.999 0.488 -0.4605 0.2921 1.5913 +11095TIP3 OH255843 2.782 0.089 1.850 -0.8158 -0.6169 0.6449 +11095TIP3 H155844 2.846 0.150 1.887 -0.1812 0.4444 -2.0164 +11095TIP3 H255845 2.713 0.084 1.916 -0.4077 2.2086 1.4033 +11096TIP3 OH255846 4.154 2.591 8.812 -0.4235 0.2460 0.2534 +11096TIP3 H155847 4.186 2.517 8.761 -1.4163 0.0052 -0.0540 +11096TIP3 H255848 4.114 2.551 8.889 -1.4381 0.4076 -0.1729 +11097TIP3 OH255849 3.840 6.250 0.018 -0.2833 0.2314 0.3057 +11097TIP3 H155850 3.827 6.185 -0.051 0.0269 0.0140 0.4513 +11097TIP3 H255851 3.844 6.199 0.099 2.2961 0.1755 0.2056 +11098TIP3 OH255852 5.173 6.902 8.851 0.2126 0.0076 0.0973 +11098TIP3 H155853 5.215 6.976 8.808 0.6512 0.1483 0.7568 +11098TIP3 H255854 5.130 6.854 8.779 1.6340 -0.2438 -0.6216 +11099TIP3 OH255855 7.112 1.232 0.194 0.1334 -0.3157 0.1707 +11099TIP3 H155856 7.106 1.137 0.182 -0.5978 -0.2602 0.1124 +11099TIP3 H255857 7.206 1.248 0.206 0.3267 -0.9719 -0.4108 +11100TIP3 OH255858 5.692 0.325 2.677 -0.3895 0.0089 0.2652 +11100TIP3 H155859 5.686 0.383 2.753 -1.8856 0.8067 -0.4193 +11100TIP3 H255860 5.616 0.267 2.685 -1.2893 0.9300 -1.2586 +11101TIP3 OH255861 6.626 6.170 1.317 -0.1443 -0.0597 -0.1477 +11101TIP3 H155862 6.577 6.190 1.396 -0.4339 -1.2273 -0.0118 +11101TIP3 H255863 6.588 6.226 1.250 -0.3613 0.4335 0.3754 +11102TIP3 OH255864 4.455 6.989 0.285 0.0803 -0.0729 0.0918 +11102TIP3 H155865 4.460 6.937 0.365 -0.6800 1.8990 1.5106 +11102TIP3 H255866 4.373 6.961 0.243 -0.1966 -0.1929 0.7064 +11103TIP3 OH255867 2.420 0.501 6.901 -0.0994 0.3727 0.1149 +11103TIP3 H155868 2.447 0.450 6.978 -0.4411 -0.2610 -0.1741 +11103TIP3 H255869 2.433 0.592 6.927 -3.6827 0.4494 2.3774 +11104TIP3 OH255870 4.097 4.222 2.596 -0.4254 -0.2109 -0.6301 +11104TIP3 H155871 4.051 4.223 2.680 -1.3995 -0.0948 -1.1417 +11104TIP3 H255872 4.172 4.165 2.610 -0.3601 0.1169 0.4251 +11105TIP3 OH255873 4.918 4.191 0.802 0.2613 0.0818 -0.2273 +11105TIP3 H155874 4.912 4.223 0.892 2.6785 1.5975 -0.5202 +11105TIP3 H255875 4.941 4.099 0.811 -1.1403 -0.2191 0.6466 +11106TIP3 OH255876 1.313 1.455 9.431 0.5399 0.7872 0.6872 +11106TIP3 H155877 1.304 1.537 9.383 -1.9397 0.0252 -0.2948 +11106TIP3 H255878 1.269 1.390 9.377 2.5196 -1.2814 1.3811 +11107TIP3 OH255879 2.602 1.553 2.522 0.9261 -0.0057 0.1956 +11107TIP3 H155880 2.542 1.513 2.586 -0.7690 -0.9801 -1.8657 +11107TIP3 H255881 2.545 1.605 2.466 1.5966 -2.4147 -2.9670 +11108TIP3 OH255882 3.872 3.277 0.157 0.2322 -0.4223 0.2905 +11108TIP3 H155883 3.897 3.278 0.250 1.8108 0.8204 -0.1056 +11108TIP3 H255884 3.914 3.355 0.120 0.9849 -1.7513 -1.8147 +11109TIP3 OH255885 0.061 4.333 8.000 -0.3103 0.1279 0.0885 +11109TIP3 H155886 0.092 4.403 7.943 0.7547 0.2238 0.7546 +11109TIP3 H255887 0.075 4.253 7.950 -1.6667 0.3694 -0.7343 +11110TIP3 OH255888 3.899 7.067 9.296 -0.0989 -0.7126 -0.5383 +11110TIP3 H155889 3.948 7.034 9.221 1.7337 0.5100 0.0722 +11110TIP3 H255890 3.827 7.118 9.257 0.1074 -1.1024 -1.4462 +11111TIP3 OH255891 0.353 3.810 7.971 -0.3344 -0.6765 0.1641 +11111TIP3 H155892 0.322 3.815 7.881 -1.4046 -0.1461 0.5454 +11111TIP3 H255893 0.368 3.901 7.996 -0.1872 -0.8095 0.5748 +11112TIP3 OH255894 5.968 0.153 1.425 0.2272 0.1035 0.0754 +11112TIP3 H155895 6.059 0.152 1.396 0.0371 2.0639 -0.6998 +11112TIP3 H255896 5.970 0.191 1.513 0.1735 -0.2472 0.2342 +11113TIP3 OH255897 1.829 0.545 0.115 -0.1644 0.2405 0.0319 +11113TIP3 H155898 1.843 0.572 0.024 0.4434 1.6337 0.4972 +11113TIP3 H255899 1.911 0.568 0.158 0.0664 -1.6618 0.6810 +11114TIP3 OH255900 5.060 5.007 8.185 0.1948 0.0814 0.3592 +11114TIP3 H155901 5.092 5.001 8.095 0.0148 2.8736 0.0203 +11114TIP3 H255902 5.099 4.932 8.230 0.2861 -1.3699 -2.0182 +11115TIP3 OH255903 0.525 1.331 1.741 -0.8230 -0.2025 0.5089 +11115TIP3 H155904 0.606 1.288 1.770 -0.5968 -0.8630 -1.0278 +11115TIP3 H255905 0.498 1.383 1.816 0.7066 -0.4392 1.2628 +11116TIP3 OH255906 0.369 2.706 1.449 -0.2855 0.1866 -0.3441 +11116TIP3 H155907 0.332 2.782 1.494 -0.2817 0.6030 -1.0275 +11116TIP3 H255908 0.391 2.738 1.361 0.3148 -0.4402 -0.4335 +11117TIP3 OH255909 5.001 2.388 0.778 0.2268 -0.5343 0.6017 +11117TIP3 H155910 5.000 2.293 0.779 -0.6559 -0.5672 2.9804 +11117TIP3 H255911 4.911 2.413 0.756 0.7318 -0.1643 -1.2932 +11118TIP3 OH255912 2.369 1.223 2.730 0.0950 0.2333 -0.2324 +11118TIP3 H155913 2.341 1.133 2.715 0.2067 0.0224 0.7308 +11118TIP3 H255914 2.359 1.236 2.825 2.3773 0.4323 0.0395 +11119TIP3 OH255915 6.240 2.073 7.208 -0.2268 0.2654 0.6560 +11119TIP3 H155916 6.161 2.084 7.156 0.2311 0.8484 0.0863 +11119TIP3 H255917 6.311 2.101 7.151 0.3055 0.6409 1.4909 +11120TIP3 OH255918 2.889 6.017 2.127 0.1449 -0.5302 0.7017 +11120TIP3 H155919 2.959 6.078 2.102 -0.4280 -0.0485 0.2192 +11120TIP3 H255920 2.921 5.975 2.207 0.8459 -0.0906 0.6659 +11121TIP3 OH255921 0.181 6.517 7.750 -0.3631 0.7327 -0.3296 +11121TIP3 H155922 0.178 6.519 7.654 1.4676 -1.1211 -0.4889 +11121TIP3 H255923 0.134 6.437 7.774 0.2784 0.5182 0.2379 +11122TIP3 OH255924 7.516 0.140 9.998 -0.1223 0.3737 -0.3974 +11122TIP3 H155925 7.459 0.214 10.021 -0.3454 0.4464 -1.1462 +11122TIP3 H255926 7.589 0.146 10.059 -0.2278 1.1087 -0.3318 +11123TIP3 OH255927 3.126 6.202 1.794 -0.6824 0.8999 0.6050 +11123TIP3 H155928 3.142 6.111 1.819 -0.3921 0.9946 0.7686 +11123TIP3 H255929 3.145 6.252 1.873 1.0828 1.2886 -0.0107 +11124TIP3 OH255930 1.728 4.245 9.174 0.1490 0.3701 0.5929 +11124TIP3 H155931 1.646 4.294 9.176 -0.2769 -0.3531 1.7084 +11124TIP3 H255932 1.702 4.154 9.159 0.8203 0.2536 0.0810 +11125TIP3 OH255933 4.938 6.273 7.126 0.4632 0.2865 -0.0865 +11125TIP3 H155934 5.020 6.248 7.168 0.2298 -1.6714 -0.6916 +11125TIP3 H255935 4.944 6.236 7.038 -1.3111 -0.4777 0.0640 +11126TIP3 OH255936 2.884 0.117 0.783 -0.7314 0.1192 -0.4181 +11126TIP3 H155937 2.807 0.127 0.728 -0.1423 0.1094 -1.2700 +11126TIP3 H255938 2.891 0.023 0.798 -0.2198 -0.0091 -1.3515 +11127TIP3 OH255939 3.694 2.024 9.022 0.2472 -0.5297 -0.1459 +11127TIP3 H155940 3.647 1.961 8.968 0.6746 0.5067 -1.8285 +11127TIP3 H255941 3.627 2.061 9.079 -0.1968 -1.7642 0.1573 +11128TIP3 OH255942 6.041 4.443 0.959 -0.4043 -0.4290 0.3878 +11128TIP3 H155943 6.005 4.451 1.048 -0.9028 0.0089 0.1482 +11128TIP3 H255944 6.005 4.517 0.912 -0.2780 -0.7605 -0.2365 +11129TIP3 OH255945 1.593 2.157 9.692 0.5510 -0.1652 0.0451 +11129TIP3 H155946 1.552 2.079 9.729 -1.0571 -0.2878 -1.8406 +11129TIP3 H255947 1.534 2.228 9.715 -0.0585 -0.1312 -1.5287 +11130TIP3 OH255948 2.799 6.725 9.062 0.7647 0.1225 -0.1548 +11130TIP3 H155949 2.835 6.742 9.149 3.0966 -1.1092 -0.7940 +11130TIP3 H255950 2.773 6.632 9.064 -1.4039 0.6702 -0.1037 +11131TIP3 OH255951 4.975 4.916 2.438 -0.3585 0.0530 -0.0390 +11131TIP3 H155952 5.051 4.889 2.491 1.2567 2.0013 -1.2135 +11131TIP3 H255953 4.999 4.893 2.349 0.4699 3.6143 -0.9070 +11132TIP3 OH255954 1.471 7.184 2.964 -0.2144 -0.3545 -0.4793 +11132TIP3 H155955 1.446 7.092 2.972 0.6445 -0.6358 -0.9246 +11132TIP3 H255956 1.452 7.221 3.050 0.4361 -1.2064 0.0524 +11133TIP3 OH255957 1.938 1.610 7.204 -0.2393 0.1896 0.4410 +11133TIP3 H155958 2.003 1.604 7.134 1.3234 -0.4752 1.8573 +11133TIP3 H255959 1.864 1.557 7.174 0.5682 -0.4199 -0.5282 +11134TIP3 OH255960 2.996 5.749 0.153 -0.0317 -0.0467 -0.1568 +11134TIP3 H155961 3.068 5.787 0.203 -0.1609 -0.1300 0.1000 +11134TIP3 H255962 2.927 5.816 0.157 0.4828 0.6108 -1.5330 +11135TIP3 OH255963 2.444 5.067 3.019 -0.1198 0.5401 -0.0199 +11135TIP3 H155964 2.363 5.041 3.063 0.4664 0.9709 1.3571 +11135TIP3 H255965 2.507 4.999 3.044 0.6316 1.6258 1.1393 +11136TIP3 OH255966 7.280 0.064 0.293 -0.1146 0.5380 -0.2523 +11136TIP3 H155967 7.195 0.022 0.286 0.7471 -1.4581 0.4578 +11136TIP3 H255968 7.332 0.025 0.222 1.0523 -0.5368 1.1426 +11137TIP3 OH255969 5.363 3.313 7.261 0.0893 0.0777 -0.4633 +11137TIP3 H155970 5.317 3.395 7.243 1.0770 0.5603 -0.8778 +11137TIP3 H255971 5.348 3.260 7.183 -3.2855 -1.4945 1.0789 +11138TIP3 OH255972 6.808 1.211 9.216 -0.1002 0.4456 0.6563 +11138TIP3 H155973 6.773 1.130 9.179 0.6488 0.0998 0.6881 +11138TIP3 H255974 6.861 1.249 9.145 0.0269 0.6067 0.8360 +11139TIP3 OH255975 1.579 4.425 1.185 0.0918 -0.1303 0.3081 +11139TIP3 H155976 1.540 4.354 1.237 0.0690 -2.4606 -2.6279 +11139TIP3 H255977 1.673 4.416 1.200 0.0766 -0.6819 0.1106 +11140TIP3 OH255978 2.854 6.584 7.598 0.4260 -0.2997 0.1249 +11140TIP3 H155979 2.922 6.588 7.532 0.2170 -2.2792 -0.2885 +11140TIP3 H255980 2.778 6.627 7.558 0.8624 0.1925 -0.1724 +11141TIP3 OH255981 2.684 3.584 8.585 0.9260 -0.3691 -0.4734 +11141TIP3 H155982 2.602 3.633 8.584 1.3711 0.3818 -0.6380 +11141TIP3 H255983 2.669 3.513 8.648 0.2562 -0.0581 -0.2801 +11142TIP3 OH255984 7.467 4.598 8.265 0.0749 -0.3089 0.0483 +11142TIP3 H155985 7.470 4.653 8.343 1.6360 -0.2839 0.0031 +11142TIP3 H255986 7.376 4.602 8.236 0.2276 2.6953 -0.2844 +11143TIP3 OH255987 5.611 4.916 7.029 0.3404 0.2833 0.3703 +11143TIP3 H155988 5.679 4.923 6.962 0.3978 1.0196 0.5067 +11143TIP3 H255989 5.614 4.998 7.077 -1.5601 0.9286 -0.4940 +11144TIP3 OH255990 5.426 0.985 0.182 0.4458 0.0296 -0.0137 +11144TIP3 H155991 5.334 0.961 0.185 0.8502 -1.5617 2.9865 +11144TIP3 H255992 5.426 1.074 0.145 -2.0997 -0.4643 -1.4149 +11145TIP3 OH255993 0.981 1.254 1.678 -0.3726 -0.0258 0.7713 +11145TIP3 H155994 1.009 1.169 1.643 -1.7704 -1.0879 2.0667 +11145TIP3 H255995 0.943 1.300 1.604 -1.0406 -1.2015 0.3541 +11146TIP3 OH255996 3.945 2.361 3.220 0.7118 0.5636 -0.7536 +11146TIP3 H155997 3.947 2.378 3.126 1.1309 -1.4863 -1.1624 +11146TIP3 H255998 3.894 2.433 3.257 0.4612 1.3488 -2.5542 +11147TIP3 OH255999 0.132 7.037 9.881 -0.0356 0.2125 -0.3805 +11147TIP3 H156000 0.045 7.005 9.856 -0.6102 1.3125 0.1543 +11147TIP3 H256001 0.192 6.992 9.821 -0.9274 -0.8478 -0.5081 +11148TIP3 OH256002 0.157 3.566 2.338 0.0082 0.1114 -0.2297 +11148TIP3 H156003 0.134 3.513 2.262 -0.2665 0.0784 -0.1264 +11148TIP3 H256004 0.135 3.655 2.314 0.5029 0.1845 -0.4162 +11149TIP3 OH256005 2.883 6.810 8.341 0.3746 -0.0725 -0.0354 +11149TIP3 H156006 2.913 6.758 8.267 -0.7128 0.0732 -0.6055 +11149TIP3 H256007 2.861 6.746 8.409 -0.7855 -0.3770 -0.6670 +11150TIP3 OH256008 5.114 0.933 8.745 0.5211 0.3970 -0.6008 +11150TIP3 H156009 5.094 0.916 8.837 -1.4011 -0.4154 -1.1171 +11150TIP3 H256010 5.208 0.918 8.738 0.6517 0.1575 1.1506 +11151TIP3 OH256011 4.964 1.788 0.317 0.1443 -0.2565 0.1914 +11151TIP3 H156012 5.015 1.845 0.375 -0.3135 1.0729 -0.6660 +11151TIP3 H256013 4.941 1.844 0.243 -0.5757 -1.4938 -0.5508 +11152TIP3 OH256014 2.195 2.079 9.968 -0.0820 -0.2813 0.1462 +11152TIP3 H156015 2.116 2.113 9.927 -0.3699 -2.8877 -1.7010 +11152TIP3 H256016 2.163 2.016 10.033 0.4819 -0.1358 0.5757 +11153TIP3 OH256017 2.648 1.154 9.693 0.4130 0.4624 0.3077 +11153TIP3 H156018 2.666 1.248 9.697 2.1762 0.1483 0.9137 +11153TIP3 H256019 2.632 1.136 9.601 -0.7090 1.4711 0.2878 +11154TIP3 OH256020 1.275 3.982 0.588 0.5278 -0.4731 -0.5292 +11154TIP3 H156021 1.310 3.970 0.500 -0.0946 -0.9400 -0.7209 +11154TIP3 H256022 1.222 4.061 0.583 0.7969 -0.2868 -0.4730 +11155TIP3 OH256023 2.716 0.037 7.880 -0.2359 0.4605 -0.2760 +11155TIP3 H156024 2.772 -0.037 7.859 -0.5007 0.2572 -0.2755 +11155TIP3 H256025 2.693 0.025 7.973 -2.2780 -0.8287 -0.8805 +11156TIP3 OH256026 4.726 1.829 7.553 0.0827 -0.5663 -0.1523 +11156TIP3 H156027 4.675 1.755 7.584 -0.4474 -0.6251 -1.1208 +11156TIP3 H256028 4.808 1.791 7.523 -0.2328 -0.7871 -0.7535 +11157TIP3 OH256029 5.003 5.403 7.694 -0.3975 0.7364 -0.0928 +11157TIP3 H156030 5.040 5.457 7.763 0.6167 1.5751 -1.2554 +11157TIP3 H256031 4.913 5.434 7.685 -0.8586 -0.0541 1.4889 +11158TIP3 OH256032 3.622 2.177 1.771 0.6622 -0.2240 -0.5641 +11158TIP3 H156033 3.635 2.085 1.746 0.7918 -0.0837 -1.0223 +11158TIP3 H256034 3.559 2.210 1.707 0.0169 -0.2003 0.0741 +11159TIP3 OH256035 4.278 1.290 3.431 -0.4990 0.0783 -0.5836 +11159TIP3 H156036 4.297 1.381 3.406 -0.0496 1.2739 3.4216 +11159TIP3 H256037 4.364 1.250 3.444 -0.5663 0.5590 1.9247 +11160TIP3 OH256038 1.621 0.672 8.152 -0.2127 0.1944 -0.1972 +11160TIP3 H156039 1.622 0.608 8.081 -1.0979 0.4559 -0.4602 +11160TIP3 H256040 1.711 0.705 8.157 0.9440 -2.7960 1.5654 +11161TIP3 OH256041 3.260 6.911 9.417 0.6221 -0.1336 -0.2350 +11161TIP3 H156042 3.349 6.930 9.446 1.0428 -1.8990 -0.3157 +11161TIP3 H256043 3.205 6.954 9.483 1.5366 -0.2821 0.6472 +11162TIP3 OH256044 0.401 6.344 7.622 0.2222 -0.0328 0.3522 +11162TIP3 H156045 0.313 6.340 7.584 0.8332 1.9905 -1.4915 +11162TIP3 H256046 0.435 6.429 7.594 3.2423 -1.2503 -0.1030 +11163TIP3 OH256047 2.148 5.566 8.232 0.1742 0.1719 -0.3510 +11163TIP3 H156048 2.190 5.510 8.167 -0.2925 -0.0145 -0.5036 +11163TIP3 H256049 2.105 5.634 8.181 -1.0190 -0.5264 -0.3297 +11164TIP3 OH256050 3.649 5.117 7.069 0.1672 -0.2937 -0.5068 +11164TIP3 H156051 3.611 5.041 7.025 0.7236 -0.3941 -0.8236 +11164TIP3 H256052 3.627 5.191 7.013 1.5851 -0.5261 -1.4272 +11165TIP3 OH256053 5.184 0.090 3.267 -0.0400 0.1080 0.5095 +11165TIP3 H156054 5.239 0.168 3.261 1.2457 -0.7253 0.9923 +11165TIP3 H256055 5.218 0.032 3.199 -0.5652 -0.2803 0.5808 +11166TIP3 OH256056 0.594 0.786 8.978 -0.0885 0.5283 0.6632 +11166TIP3 H156057 0.578 0.696 9.005 0.7472 0.9443 2.6941 +11166TIP3 H256058 0.510 0.830 8.992 -0.6497 0.0107 -0.8201 +11167TIP3 OH256059 6.178 2.406 6.569 0.6004 0.0656 -0.2440 +11167TIP3 H156060 6.102 2.409 6.510 -0.3611 0.5371 0.9738 +11167TIP3 H256061 6.221 2.323 6.549 0.1290 0.0867 -1.3961 +11168TIP3 OH256062 5.373 4.708 1.352 -0.2665 -0.1651 -0.8293 +11168TIP3 H156063 5.373 4.681 1.260 -1.4785 3.5491 -2.0831 +11168TIP3 H256064 5.324 4.639 1.397 -0.5332 -1.5856 -3.1219 +11169TIP3 OH256065 3.455 3.336 9.292 -0.0304 -0.3395 -0.5304 +11169TIP3 H156066 3.373 3.315 9.247 -1.4886 -0.6667 2.1165 +11169TIP3 H256067 3.521 3.287 9.243 -1.4694 -0.5395 -2.3976 +11170TIP3 OH256068 1.273 1.475 0.864 0.6832 0.1401 0.2706 +11170TIP3 H156069 1.237 1.388 0.850 1.5243 -0.3691 1.1350 +11170TIP3 H256070 1.222 1.532 0.807 1.1845 -1.1571 -1.5630 +11171TIP3 OH256071 5.247 2.041 1.788 -0.0640 0.5426 -0.1758 +11171TIP3 H156072 5.223 1.956 1.752 -1.5504 0.9982 -0.3262 +11171TIP3 H256073 5.270 2.093 1.711 0.6632 0.3436 -0.0997 +11172TIP3 OH256074 1.875 7.417 6.904 -0.0689 0.7116 -0.0942 +11172TIP3 H156075 1.822 7.349 6.945 -0.1558 0.4315 -0.6690 +11172TIP3 H256076 1.886 7.483 6.973 -2.1107 1.3252 -0.3086 +11173TIP3 OH256077 3.323 7.166 9.655 0.4112 0.0833 0.5042 +11173TIP3 H156078 3.303 7.185 9.563 1.8661 0.8539 0.3154 +11173TIP3 H256079 3.296 7.244 9.703 0.6028 0.1034 0.5808 +11174TIP3 OH256080 4.288 1.350 7.354 -0.1206 -0.5287 0.0813 +11174TIP3 H156081 4.311 1.310 7.270 0.5094 0.7775 -0.3973 +11174TIP3 H256082 4.254 1.277 7.406 -1.5170 -1.1873 -1.6452 +11175TIP3 OH256083 3.974 6.961 8.628 0.6505 -0.3354 0.1998 +11175TIP3 H156084 4.004 7.009 8.552 0.7131 0.1149 0.5097 +11175TIP3 H256085 3.931 6.883 8.591 -1.0940 0.8419 -0.4007 +11176TIP3 OH256086 1.954 3.900 7.156 -0.0141 -0.1509 0.8857 +11176TIP3 H156087 2.041 3.905 7.197 1.0848 2.0347 -1.4293 +11176TIP3 H256088 1.906 3.974 7.193 -0.0508 0.0450 0.4490 +11177TIP3 OH256089 7.258 7.259 8.451 -0.6285 0.2215 0.1149 +11177TIP3 H156090 7.203 7.329 8.415 -1.5931 -0.3241 0.5026 +11177TIP3 H256091 7.197 7.200 8.495 0.2614 -0.4475 0.4893 +11178TIP3 OH256092 7.168 6.386 1.106 -0.1236 -0.7237 0.2062 +11178TIP3 H156093 7.200 6.323 1.170 -0.8335 0.2786 1.5934 +11178TIP3 H256094 7.192 6.471 1.142 -0.5219 -0.1358 -0.8732 +11179TIP3 OH256095 2.467 2.890 0.362 -0.3526 -0.2804 -0.2845 +11179TIP3 H156096 2.502 2.808 0.327 -0.0782 -0.0191 -0.6396 +11179TIP3 H256097 2.374 2.874 0.375 -0.1108 -0.9878 0.6632 +11180TIP3 OH256098 2.551 5.785 6.911 0.2685 0.1338 -0.4103 +11180TIP3 H156099 2.548 5.715 6.845 -1.2084 -1.2403 1.0114 +11180TIP3 H256100 2.493 5.852 6.877 -1.2984 -1.0047 -0.1043 +11181TIP3 OH256101 3.650 0.256 8.928 -0.5808 -0.8626 -0.1535 +11181TIP3 H156102 3.558 0.255 8.954 -1.0368 0.3792 -1.6016 +11181TIP3 H256103 3.649 0.234 8.835 0.4819 0.1900 -0.4351 +11182TIP3 OH256104 4.472 6.132 9.815 -0.1711 0.4264 -0.0490 +11182TIP3 H156105 4.439 6.054 9.859 -1.8878 0.9305 -0.3653 +11182TIP3 H256106 4.417 6.141 9.737 1.1886 0.9419 -0.9972 +11183TIP3 OH256107 1.699 6.631 9.562 -0.2237 0.5249 -0.6479 +11183TIP3 H156108 1.664 6.713 9.525 -0.6108 0.3890 -0.5875 +11183TIP3 H256109 1.720 6.577 9.486 -0.2879 0.5469 -0.6812 +11184TIP3 OH256110 4.302 0.570 7.008 0.2832 -0.2512 0.3541 +11184TIP3 H156111 4.306 0.640 6.943 3.1998 0.1558 0.8162 +11184TIP3 H256112 4.253 0.607 7.081 0.1506 0.6025 -0.1579 +11185TIP3 OH256113 7.272 0.665 8.851 -0.2864 -1.0526 -0.0186 +11185TIP3 H156114 7.351 0.676 8.798 -2.0222 -0.8408 -2.7226 +11185TIP3 H256115 7.230 0.586 8.816 -1.0336 -1.5135 1.7735 +11186TIP3 OH256116 6.213 2.020 1.147 0.5564 0.0614 0.7360 +11186TIP3 H156117 6.280 1.955 1.126 0.6808 0.3209 0.3240 +11186TIP3 H256118 6.255 2.105 1.131 0.2032 0.2308 0.6881 +11187TIP3 OH256119 1.334 7.151 7.932 -0.2687 -0.0733 -0.4079 +11187TIP3 H156120 1.368 7.064 7.910 -1.8174 -0.8880 0.3076 +11187TIP3 H256121 1.239 7.141 7.930 -0.4762 1.1165 1.4897 +11188TIP3 OH256122 3.321 0.994 9.256 0.1939 0.6082 -0.3434 +11188TIP3 H156123 3.381 1.065 9.235 -0.7358 1.1175 -1.3121 +11188TIP3 H256124 3.375 0.932 9.306 1.5328 1.0390 -1.1952 +11189TIP3 OH256125 6.356 0.953 7.508 0.1751 -0.2574 0.1748 +11189TIP3 H156126 6.270 0.965 7.550 0.8416 0.6937 1.3387 +11189TIP3 H256127 6.380 0.862 7.528 -0.7251 -0.6561 -0.5025 +11190TIP3 OH256128 1.451 4.884 3.182 -0.3765 0.2477 -0.2395 +11190TIP3 H156129 1.406 4.824 3.241 -0.3510 -0.9636 -1.4048 +11190TIP3 H256130 1.538 4.846 3.171 -1.1456 -0.9772 -2.9538 +11191TIP3 OH256131 4.144 2.206 2.021 -0.0749 -0.4207 -0.2757 +11191TIP3 H156132 4.050 2.220 2.028 -0.3797 -2.0766 -0.6633 +11191TIP3 H256133 4.170 2.259 1.945 -0.5044 0.7330 0.3502 +11192TIP3 OH256134 5.413 5.100 0.710 0.6631 0.3778 -0.4613 +11192TIP3 H156135 5.373 5.026 0.664 1.7985 -0.5702 0.0145 +11192TIP3 H256136 5.359 5.175 0.687 -1.2776 -0.7997 0.0093 +11193TIP3 OH256137 6.610 0.194 1.939 -0.5484 0.3437 -0.1913 +11193TIP3 H156138 6.571 0.243 2.011 -0.7595 2.2302 -1.5303 +11193TIP3 H256139 6.552 0.209 1.865 0.2110 -0.7169 -1.0430 +11194TIP3 OH256140 5.020 3.153 7.150 0.6788 0.5839 0.3037 +11194TIP3 H156141 5.111 3.151 7.121 0.9180 0.2373 1.0416 +11194TIP3 H256142 5.020 3.102 7.231 0.1772 2.0710 1.2683 +11195TIP3 OH256143 2.545 5.343 2.885 0.0206 -0.0223 -0.0841 +11195TIP3 H156144 2.544 5.248 2.896 1.4756 0.0345 0.8882 +11195TIP3 H256145 2.472 5.362 2.826 -0.0124 -1.7766 -0.6523 +11196TIP3 OH256146 6.341 4.051 7.445 0.7632 -0.1601 0.1577 +11196TIP3 H156147 6.405 4.042 7.374 1.8657 1.7963 0.8318 +11196TIP3 H256148 6.260 4.076 7.401 1.2507 0.3251 -0.4886 +11197TIP3 OH256149 3.208 4.473 1.479 -0.4630 -0.0611 -0.0370 +11197TIP3 H156150 3.299 4.471 1.509 -0.4842 -0.8453 -0.0020 +11197TIP3 H256151 3.204 4.407 1.410 -0.8472 0.4505 -0.5049 +11198TIP3 OH256152 3.604 1.681 7.867 0.3301 -0.1522 -0.9335 +11198TIP3 H156153 3.574 1.749 7.807 0.3573 0.2128 -0.5381 +11198TIP3 H256154 3.525 1.631 7.889 0.2631 -0.0770 -1.0031 +11199TIP3 OH256155 5.206 0.506 1.833 -0.0435 -0.5858 0.0566 +11199TIP3 H156156 5.167 0.528 1.748 0.7331 -1.0937 -0.4500 +11199TIP3 H256157 5.155 0.555 1.897 -1.3412 -1.0274 -0.6044 +11200TIP3 OH256158 3.130 7.483 8.695 -0.1514 -0.2643 -0.0855 +11200TIP3 H156159 3.084 7.497 8.612 -1.2387 -1.8897 0.1870 +11200TIP3 H256160 3.221 7.469 8.670 0.0180 1.7438 -0.7580 +11201TIP3 OH256161 1.681 6.562 7.343 -0.0607 -0.0089 0.0603 +11201TIP3 H156162 1.754 6.517 7.384 0.8100 0.9293 -0.4183 +11201TIP3 H256163 1.673 6.522 7.256 0.0092 0.0160 0.0426 +11202TIP3 OH256164 5.599 3.425 7.365 0.1340 0.1616 0.2849 +11202TIP3 H156165 5.668 3.359 7.380 -0.2096 -1.0781 -2.8365 +11202TIP3 H256166 5.518 3.375 7.363 -0.4836 1.1222 0.4764 +11203TIP3 OH256167 5.377 1.533 8.586 -0.0605 -0.6211 0.3825 +11203TIP3 H156168 5.362 1.595 8.515 3.1089 -0.5985 -0.4060 +11203TIP3 H256169 5.469 1.542 8.608 0.1850 -3.9456 1.3329 +11204TIP3 OH256170 7.082 2.094 7.938 -0.5387 0.1193 -0.0231 +11204TIP3 H156171 7.123 2.110 8.024 -0.3746 -0.1084 -0.0586 +11204TIP3 H256172 7.148 2.045 7.889 -1.2314 -1.1315 0.2631 +11205TIP3 OH256173 5.364 1.931 6.761 0.3441 0.3904 0.1483 +11205TIP3 H156174 5.410 1.872 6.702 -1.5738 -1.2800 0.1939 +11205TIP3 H256175 5.384 2.019 6.728 0.4595 -0.4243 -2.1311 +11206TIP3 OH256176 6.269 6.874 7.109 -0.0580 -0.6070 0.2285 +11206TIP3 H156177 6.209 6.933 7.063 1.6346 -0.9925 -2.7572 +11206TIP3 H256178 6.227 6.788 7.103 0.1474 -0.6524 -0.6500 +11207TIP3 OH256179 5.527 5.620 1.513 0.3327 -0.0087 0.7851 +11207TIP3 H156180 5.526 5.564 1.591 -1.3039 -0.3483 0.5633 +11207TIP3 H256181 5.614 5.660 1.513 0.3841 -0.0386 2.7458 +11208TIP3 OH256182 3.903 6.220 7.502 0.7287 -0.2836 -0.3107 +11208TIP3 H156183 3.831 6.157 7.493 0.3911 0.2707 -1.9293 +11208TIP3 H256184 3.928 6.216 7.594 0.5969 -2.6601 -0.3137 +11209TIP3 OH256185 1.365 4.508 9.981 0.5448 0.5563 0.8150 +11209TIP3 H156186 1.351 4.474 10.069 2.9169 3.1304 2.3767 +11209TIP3 H256187 1.388 4.600 9.994 -0.3172 1.4207 -2.6469 +11210TIP3 OH256188 2.833 2.706 0.667 0.3322 -0.4289 0.6078 +11210TIP3 H156189 2.852 2.659 0.748 0.4515 -1.6263 -0.0892 +11210TIP3 H256190 2.748 2.748 0.683 -1.5414 -3.6587 0.1794 +11211TIP3 OH256191 4.163 3.917 8.795 0.3427 0.5468 0.6443 +11211TIP3 H156192 4.102 3.924 8.721 -1.3640 2.9233 2.1048 +11211TIP3 H256193 4.242 3.961 8.765 0.7707 -1.0248 -0.6778 +11212TIP3 OH256194 1.665 6.672 0.530 -0.2049 0.0269 0.3822 +11212TIP3 H156195 1.686 6.765 0.539 0.5548 -0.0666 -0.2514 +11212TIP3 H256196 1.570 6.669 0.532 -0.2206 0.5857 2.4137 +11213TIP3 OH256197 1.697 2.460 0.564 0.1823 -0.5784 -0.3576 +11213TIP3 H156198 1.681 2.476 0.471 -1.3665 0.0692 -0.0178 +11213TIP3 H256199 1.788 2.431 0.569 0.6354 0.4711 -1.9386 +11214TIP3 OH256200 1.483 2.858 1.145 0.0232 0.4250 0.6488 +11214TIP3 H156201 1.557 2.798 1.153 -0.7677 -0.5895 0.5766 +11214TIP3 H256202 1.415 2.807 1.102 -0.8120 1.2532 0.9411 +11215TIP3 OH256203 5.997 4.527 9.058 0.1413 -0.7785 0.5801 +11215TIP3 H156204 6.014 4.612 9.018 0.6551 -0.5812 1.1928 +11215TIP3 H256205 5.903 4.526 9.076 -0.0314 -0.7304 -0.2971 +11216TIP3 OH256206 0.531 6.783 8.410 -0.4294 0.3498 -0.4679 +11216TIP3 H156207 0.493 6.809 8.494 -1.3852 -0.4140 -0.6456 +11216TIP3 H256208 0.612 6.834 8.403 -0.4138 0.5285 0.8417 +11217TIP3 OH256209 5.155 6.865 1.369 0.3285 0.1788 0.4482 +11217TIP3 H156210 5.200 6.913 1.438 -0.0101 0.0434 0.7689 +11217TIP3 H256211 5.153 6.774 1.400 3.5288 -0.6861 -1.4314 +11218TIP3 OH256212 5.442 1.778 2.835 0.1135 0.2144 -0.6060 +11218TIP3 H156213 5.481 1.863 2.856 2.3178 -1.0167 0.7491 +11218TIP3 H256214 5.354 1.782 2.873 0.4546 1.6184 0.1007 +11219TIP3 OH256215 2.452 4.320 9.254 0.3568 0.7337 -0.4807 +11219TIP3 H156216 2.544 4.294 9.246 0.1818 0.0515 -0.3266 +11219TIP3 H256217 2.429 4.355 9.167 0.3859 -0.3305 -0.9253 +11220TIP3 OH256218 2.524 0.566 1.574 0.6087 -0.3070 0.0164 +11220TIP3 H156219 2.565 0.649 1.552 -1.4647 0.9314 0.5114 +11220TIP3 H256220 2.585 0.523 1.633 2.5167 0.0239 -1.6062 +11221TIP3 OH256221 3.355 2.394 6.205 -0.2741 0.3836 0.5969 +11221TIP3 H156222 3.398 2.408 6.121 -0.9963 1.3314 0.3605 +11221TIP3 H256223 3.426 2.381 6.267 0.2947 0.5277 -0.0128 +11222TIP3 OH256224 1.867 7.498 0.286 0.0836 0.2917 -0.6008 +11222TIP3 H156225 1.830 7.455 0.363 -0.9357 0.7092 -0.8420 +11222TIP3 H256226 1.857 7.592 0.303 0.9140 0.4118 -0.7403 +11223TIP3 OH256227 1.205 3.456 6.542 -0.0615 -0.2778 0.3066 +11223TIP3 H156228 1.248 3.515 6.480 -1.5484 0.9383 0.3754 +11223TIP3 H256229 1.190 3.375 6.493 0.3686 0.0485 -0.3632 +11224TIP3 OH256230 7.018 5.461 1.675 0.8798 -0.6191 0.1767 +11224TIP3 H156231 6.978 5.428 1.595 -0.4075 2.3236 -0.5517 +11224TIP3 H256232 7.112 5.463 1.656 0.6257 -0.2648 -1.1630 +11225TIP3 OH256233 5.115 7.084 0.688 0.2436 0.0249 0.3527 +11225TIP3 H156234 5.172 7.009 0.705 1.4333 0.2372 -2.2576 +11225TIP3 H256235 5.170 7.160 0.703 0.5843 0.2395 -1.7160 +11226TIP3 OH256236 7.517 5.662 1.477 0.3486 0.3138 -0.2785 +11226TIP3 H156237 7.532 5.736 1.419 0.6736 0.6606 0.2422 +11226TIP3 H256238 7.495 5.589 1.419 -0.4655 0.9369 -0.7680 +11227TIP3 OH256239 4.527 4.132 0.809 1.2011 -0.2074 -0.8156 +11227TIP3 H156240 4.439 4.096 0.823 1.4840 -1.9123 -2.9968 +11227TIP3 H256241 4.512 4.219 0.773 0.4778 0.3612 0.7402 +11228TIP3 OH256242 5.740 4.573 9.818 0.3879 0.5463 -0.5622 +11228TIP3 H156243 5.745 4.568 9.723 -0.6028 1.9612 -0.7267 +11228TIP3 H256244 5.682 4.502 9.844 1.1017 -0.1863 -0.9526 +11229TIP3 OH256245 0.374 6.960 9.122 0.5362 -0.1541 0.7429 +11229TIP3 H156246 0.331 7.045 9.115 0.1913 -0.3749 0.0708 +11229TIP3 H256247 0.458 6.971 9.079 -0.0815 -0.5144 -0.6244 +11230TIP3 OH256248 3.283 5.222 8.494 -0.4404 -0.2057 0.0051 +11230TIP3 H156249 3.247 5.310 8.482 -3.1029 -1.1185 0.6039 +11230TIP3 H256250 3.259 5.175 8.414 1.5144 -0.2870 -0.5879 +11231TIP3 OH256251 5.625 2.276 8.490 -0.2872 -0.2388 -0.1529 +11231TIP3 H156252 5.575 2.357 8.502 -0.5528 -0.4927 0.4884 +11231TIP3 H256253 5.598 2.244 8.404 -0.6745 0.0123 -0.1278 +11232TIP3 OH256254 7.504 3.261 9.035 -0.4724 0.1240 -0.1242 +11232TIP3 H156255 7.446 3.194 9.071 0.4383 0.5244 2.2584 +11232TIP3 H256256 7.583 3.256 9.089 0.7204 1.2824 -1.6655 +11233TIP3 OH256257 7.458 6.335 8.865 0.0692 -0.0837 -0.1994 +11233TIP3 H156258 7.408 6.254 8.875 0.6924 -0.3349 1.1611 +11233TIP3 H256259 7.478 6.340 8.771 -0.5938 -1.1261 -0.4112 +11234TIP3 OH256260 3.167 0.903 9.493 0.0587 0.0804 0.2905 +11234TIP3 H156261 3.176 0.933 9.403 -1.4020 -0.6012 -0.1201 +11234TIP3 H256262 3.232 0.833 9.501 0.1538 0.0977 -0.2621 +11235TIP3 OH256263 2.435 2.746 0.010 -0.0607 -0.3217 -1.1365 +11235TIP3 H156264 2.358 2.800 -0.012 0.0104 0.6692 0.7912 +11235TIP3 H256265 2.510 2.802 -0.010 0.0180 0.3045 0.7284 +11236TIP3 OH256266 1.821 5.773 7.631 0.5051 -0.2839 -0.4860 +11236TIP3 H156267 1.845 5.697 7.578 0.7965 0.1770 -1.0278 +11236TIP3 H256268 1.744 5.745 7.680 1.1406 -1.2283 0.0017 +11237TIP3 OH256269 5.289 5.456 8.419 0.3796 0.6213 0.3711 +11237TIP3 H156270 5.382 5.448 8.395 1.0884 0.5032 2.8449 +11237TIP3 H256271 5.250 5.374 8.390 1.3898 0.0291 0.6344 +11238TIP3 OH256272 3.433 3.526 2.690 -0.3520 -0.0339 -0.9310 +11238TIP3 H156273 3.383 3.580 2.752 0.6769 -1.1490 0.9352 +11238TIP3 H256274 3.470 3.590 2.628 0.0961 1.3531 0.6795 +11239TIP3 OH256275 7.184 1.624 1.611 0.1731 0.1861 -1.0158 +11239TIP3 H156276 7.105 1.583 1.573 -1.0297 1.6827 -0.2345 +11239TIP3 H256277 7.194 1.581 1.696 -0.9094 1.2491 -0.3267 +11240TIP3 OH256278 6.428 1.037 3.408 -0.3531 0.8100 -0.1294 +11240TIP3 H156279 6.367 1.098 3.366 0.6859 1.8571 -0.1775 +11240TIP3 H256280 6.450 1.078 3.492 -0.2115 0.1383 0.1713 +11241TIP3 OH256281 3.660 5.411 9.811 0.4455 -0.1223 0.4595 +11241TIP3 H156282 3.722 5.369 9.752 0.3585 1.5784 -0.9092 +11241TIP3 H256283 3.655 5.502 9.781 -3.6377 -0.4109 -0.3648 +11242TIP3 OH256284 2.650 4.355 0.368 -0.3197 -0.4067 0.2622 +11242TIP3 H156285 2.640 4.260 0.357 2.3988 -0.5057 -3.3547 +11242TIP3 H256286 2.740 4.365 0.400 -0.4849 0.9823 0.3358 +11243TIP3 OH256287 5.326 1.778 1.480 -0.0325 -0.0217 -0.7069 +11243TIP3 H156288 5.386 1.809 1.412 1.8379 -0.7292 0.5452 +11243TIP3 H256289 5.375 1.711 1.527 -2.4261 -1.8498 -0.6259 +11244TIP3 OH256290 1.299 0.932 8.091 -0.8996 -0.0613 -0.5112 +11244TIP3 H156291 1.375 0.967 8.136 0.0607 1.7789 -3.3021 +11244TIP3 H256292 1.282 0.848 8.134 1.1830 0.5666 1.7472 +11245TIP3 OH256293 2.825 3.479 2.088 0.0718 -0.4523 -0.2599 +11245TIP3 H156294 2.883 3.522 2.151 -0.0625 -1.1073 0.3336 +11245TIP3 H256295 2.853 3.387 2.090 0.9201 -0.2787 -2.1253 +11246TIP3 OH256296 1.243 4.497 8.394 0.5889 -0.2225 -0.2188 +11246TIP3 H156297 1.189 4.576 8.403 0.4476 -0.2589 -0.7213 +11246TIP3 H256298 1.306 4.518 8.325 0.6675 -0.4834 -0.2287 +11247TIP3 OH256299 4.424 5.787 8.864 -0.0395 0.1775 0.3385 +11247TIP3 H156300 4.332 5.814 8.855 -0.1402 0.2143 1.3977 +11247TIP3 H256301 4.463 5.852 8.921 0.0407 -1.1226 1.8427 +11248TIP3 OH256302 2.135 0.285 8.998 0.3887 -0.0780 -0.1563 +11248TIP3 H156303 2.085 0.215 8.955 -1.2841 0.3653 0.9777 +11248TIP3 H256304 2.226 0.268 8.972 -0.0363 -2.2637 -0.4572 +11249TIP3 OH256305 2.944 0.727 1.764 0.3557 0.3256 0.1490 +11249TIP3 H156306 3.025 0.737 1.716 -0.6685 -0.8147 -1.9671 +11249TIP3 H256307 2.970 0.693 1.850 2.1305 0.5050 -0.2975 +11250TIP3 OH256308 3.065 3.793 1.283 -1.3610 -0.1021 -0.0284 +11250TIP3 H156309 3.128 3.859 1.253 -1.4550 0.8230 1.6971 +11250TIP3 H256310 2.979 3.832 1.267 -1.4939 -0.8048 -1.1385 +11251TIP3 OH256311 0.908 6.051 7.676 -0.5662 0.2607 0.2265 +11251TIP3 H156312 0.926 5.982 7.740 -1.1350 -0.8170 -0.7331 +11251TIP3 H256313 0.836 6.101 7.715 1.6605 2.1503 2.2420 +11252TIP3 OH256314 0.678 4.992 0.132 0.6777 -0.3892 -0.3011 +11252TIP3 H156315 0.606 4.982 0.069 0.8195 -2.6534 -0.1724 +11252TIP3 H256316 0.742 4.926 0.106 1.4951 -0.2450 1.2295 +11253TIP3 OH256317 5.231 2.199 0.006 -0.0181 -0.1190 0.3080 +11253TIP3 H156318 5.179 2.278 0.021 1.5528 0.9600 0.2473 +11253TIP3 H256319 5.320 2.223 0.031 1.0476 -0.9868 -2.2765 +11254TIP3 OH256320 5.276 1.569 9.555 -0.2925 -0.0621 0.1135 +11254TIP3 H156321 5.206 1.586 9.491 1.9815 -0.2336 -2.5992 +11254TIP3 H256322 5.285 1.651 9.603 -2.5493 -0.1565 0.8332 +11255TIP3 OH256323 2.439 3.515 1.976 0.3912 0.4643 0.0385 +11255TIP3 H156324 2.485 3.479 2.052 0.1888 0.3490 0.1096 +11255TIP3 H256325 2.438 3.443 1.913 1.8367 1.0094 -0.6587 +11256TIP3 OH256326 3.014 5.616 1.186 0.4419 -0.0369 -0.0055 +11256TIP3 H156327 3.028 5.525 1.161 2.0409 0.1920 -0.0575 +11256TIP3 H256328 2.991 5.613 1.279 1.7806 -0.4391 0.3379 +11257TIP3 OH256329 1.665 2.278 3.038 0.6324 0.1953 -0.2265 +11257TIP3 H156330 1.684 2.361 2.995 -0.1054 0.4020 -0.1729 +11257TIP3 H256331 1.578 2.254 3.006 1.4922 -1.3987 -1.5100 +11258TIP3 OH256332 4.491 6.583 0.976 0.0862 0.2147 0.0601 +11258TIP3 H156333 4.525 6.494 0.988 1.1136 0.6219 0.2884 +11258TIP3 H256334 4.500 6.599 0.882 2.2027 0.9406 0.3406 +11259TIP3 OH256335 6.393 5.229 9.699 0.1374 0.0892 -0.0578 +11259TIP3 H156336 6.454 5.260 9.631 0.9464 1.6241 1.3051 +11259TIP3 H256337 6.448 5.179 9.759 -0.1629 0.4849 0.5564 +11260TIP3 OH256338 1.368 1.652 2.659 0.7712 -0.4695 0.0656 +11260TIP3 H156339 1.309 1.646 2.735 -2.4454 0.9994 -2.1336 +11260TIP3 H256340 1.343 1.578 2.603 0.3574 0.6850 -1.3166 +11261TIP3 OH256341 1.205 3.535 2.138 -0.1716 -0.3565 0.1492 +11261TIP3 H156342 1.250 3.539 2.054 -0.2557 0.1897 0.1286 +11261TIP3 H256343 1.117 3.504 2.117 0.0304 -0.9223 0.1268 +11262TIP3 OH256344 6.366 2.898 2.873 0.0371 0.1806 0.2505 +11262TIP3 H156345 6.298 2.961 2.850 0.6253 0.4449 -0.8316 +11262TIP3 H256346 6.403 2.931 2.955 -0.2401 0.7633 0.1474 +11263TIP3 OH256347 4.871 1.980 0.554 0.0233 -0.6793 0.6447 +11263TIP3 H156348 4.781 2.009 0.572 0.8990 1.5733 1.7830 +11263TIP3 H256349 4.887 2.010 0.464 -0.7836 -2.3471 -0.0950 +11264TIP3 OH256350 3.407 0.050 2.432 0.6589 -0.2587 1.3942 +11264TIP3 H156351 3.320 0.048 2.471 0.0827 0.4780 0.2172 +11264TIP3 H256352 3.466 0.031 2.504 -0.4106 0.1608 2.4206 +11265TIP3 OH256353 2.206 0.110 1.791 0.4097 -0.1642 0.1881 +11265TIP3 H156354 2.150 0.090 1.866 0.8081 -1.0728 0.2552 +11265TIP3 H256355 2.294 0.083 1.818 0.7534 0.5087 -0.2093 +11266TIP3 OH256356 1.630 1.385 8.504 0.2900 -0.0480 -0.0808 +11266TIP3 H156357 1.535 1.385 8.494 0.0675 0.4714 1.7489 +11266TIP3 H256358 1.661 1.327 8.434 -1.5167 -1.8543 0.5081 +11267TIP3 OH256359 6.212 5.382 9.091 0.2246 0.3553 -0.2068 +11267TIP3 H156360 6.124 5.373 9.127 0.6621 0.2279 0.8595 +11267TIP3 H256361 6.244 5.292 9.085 1.2660 0.5207 1.9769 +11268TIP3 OH256362 7.318 4.012 3.277 -0.2882 -0.0447 0.2329 +11268TIP3 H156363 7.257 3.944 3.306 0.2792 0.2407 2.1907 +11268TIP3 H256364 7.331 4.067 3.353 1.3814 0.6904 -0.5368 +11269TIP3 OH256365 2.465 2.066 1.030 -0.3059 -0.1321 -0.1194 +11269TIP3 H156366 2.528 2.065 1.102 0.4642 -0.8163 -0.7901 +11269TIP3 H256367 2.421 1.981 1.036 -0.0037 -0.3267 -0.6613 +11270TIP3 OH256368 3.845 3.072 9.281 -0.5743 -0.1187 0.0083 +11270TIP3 H156369 3.792 3.102 9.355 -0.8451 -1.8812 0.5897 +11270TIP3 H256370 3.781 3.044 9.215 -0.3437 1.9777 -1.1915 +11271TIP3 OH256371 7.242 3.427 1.624 0.0488 0.7536 -0.0079 +11271TIP3 H156372 7.168 3.367 1.619 1.0712 -0.4570 -2.8486 +11271TIP3 H256373 7.213 3.506 1.579 -0.5479 1.6059 1.7832 +11272TIP3 OH256374 5.085 3.145 8.162 0.0344 0.4918 0.8506 +11272TIP3 H156375 5.043 3.092 8.230 0.5902 -1.0140 0.0630 +11272TIP3 H256376 5.151 3.087 8.125 -1.2988 0.6634 -2.0602 +11273TIP3 OH256377 5.983 2.378 1.030 0.5844 -0.7628 0.0235 +11273TIP3 H156378 5.959 2.438 0.959 0.0635 -0.9380 0.0502 +11273TIP3 H256379 5.900 2.358 1.073 0.9476 -0.3398 0.9365 +11274TIP3 OH256380 7.388 0.231 6.974 0.2528 -0.1230 -0.7267 +11274TIP3 H156381 7.461 0.170 6.967 0.1604 -0.2036 -1.0079 +11274TIP3 H256382 7.311 0.175 6.986 0.3552 -0.0084 0.6884 +11275TIP3 OH256383 1.153 1.368 0.212 0.7100 -0.5213 0.3051 +11275TIP3 H156384 1.232 1.358 0.160 0.4147 -0.9493 -0.0724 +11275TIP3 H256385 1.126 1.278 0.233 0.6356 -0.3643 0.9118 +11276TIP3 OH256386 0.082 4.540 3.221 -0.0398 -0.1396 -0.3472 +11276TIP3 H156387 0.177 4.526 3.218 -0.1721 -1.2220 0.1077 +11276TIP3 H256388 0.069 4.625 3.179 1.0924 -0.1627 -0.7763 +11277TIP3 OH256389 3.903 7.298 9.451 0.0094 0.1054 0.3365 +11277TIP3 H156390 3.914 7.387 9.415 1.1777 -0.4503 -0.7986 +11277TIP3 H256391 3.902 7.242 9.374 -1.3921 -0.8328 1.0129 +11278TIP3 OH256392 3.203 1.210 9.860 -0.1267 0.1063 -0.1500 +11278TIP3 H156393 3.134 1.199 9.925 0.9722 -1.5373 0.8353 +11278TIP3 H256394 3.273 1.256 9.907 1.3624 -2.5729 0.5026 +11279TIP3 OH256395 0.354 2.763 0.408 0.0697 -0.4850 -0.3813 +11279TIP3 H156396 0.360 2.790 0.316 -1.2575 -1.5365 -0.8086 +11279TIP3 H256397 0.263 2.776 0.431 0.6273 0.9461 1.2118 +11280TIP3 OH256398 0.469 6.693 9.297 0.8529 0.3364 0.4734 +11280TIP3 H156399 0.401 6.760 9.296 0.3154 -0.1391 2.2519 +11280TIP3 H256400 0.542 6.732 9.344 1.4240 0.4747 -0.5131 +11281TIP3 OH256401 3.407 1.454 1.111 -0.0205 0.7504 0.3890 +11281TIP3 H156402 3.475 1.435 1.176 0.2592 0.6719 0.0755 +11281TIP3 H256403 3.454 1.496 1.039 0.1177 -1.4485 -0.8989 +11282TIP3 OH256404 1.410 4.040 7.401 -0.5692 -0.0632 -0.4663 +11282TIP3 H156405 1.396 3.953 7.438 1.6941 -0.5843 -0.6896 +11282TIP3 H256406 1.397 4.100 7.474 -1.8210 -0.5776 -0.2347 +11283TIP3 OH256407 3.901 4.133 2.821 0.2411 -0.4751 -0.4774 +11283TIP3 H156408 3.868 4.215 2.783 0.5165 -0.8805 -1.6412 +11283TIP3 H256409 3.821 4.083 2.841 0.0426 0.4432 1.1349 +11284TIP3 OH256410 0.305 7.128 1.186 -0.1374 -0.2486 0.2258 +11284TIP3 H156411 0.236 7.068 1.216 2.9560 -2.6288 3.3961 +11284TIP3 H256412 0.301 7.201 1.247 -1.7105 1.2871 -1.5688 +11285TIP3 OH256413 2.158 1.838 8.391 0.0531 -0.1103 -0.7016 +11285TIP3 H156414 2.138 1.909 8.330 0.5651 -0.8630 -1.7768 +11285TIP3 H256415 2.073 1.810 8.424 -0.3930 -0.7788 -2.3448 +11286TIP3 OH256416 0.694 2.610 8.045 -0.0782 -0.1063 0.6462 +11286TIP3 H156417 0.787 2.605 8.022 -0.3488 -1.2528 -0.3410 +11286TIP3 H256418 0.691 2.593 8.139 0.8284 1.5576 0.9996 +11287TIP3 OH256419 7.393 5.684 3.106 -0.2067 0.1055 0.1743 +11287TIP3 H156420 7.311 5.634 3.106 -0.7733 0.9678 -1.2444 +11287TIP3 H256421 7.366 5.774 3.122 0.5008 0.3469 0.0498 +11288TIP3 OH256422 0.586 2.020 9.916 0.0786 0.1737 0.0201 +11288TIP3 H156423 0.630 2.026 10.001 0.3103 0.8518 -0.1423 +11288TIP3 H256424 0.527 2.095 9.915 -1.0429 -0.6726 0.1972 +11289TIP3 OH256425 0.257 7.131 8.842 0.1655 -0.5130 0.7652 +11289TIP3 H156426 0.221 7.046 8.816 -0.7385 0.3509 -0.8937 +11289TIP3 H256427 0.350 7.125 8.818 -0.6072 0.2618 -3.0331 +11290TIP3 OH256428 6.364 6.771 0.820 -0.2795 0.3331 0.0920 +11290TIP3 H156429 6.346 6.723 0.900 0.4971 0.0333 0.0865 +11290TIP3 H256430 6.277 6.783 0.780 -0.3293 -3.4384 -1.2831 +11291TIP3 OH256431 6.219 2.386 9.582 0.1427 0.2808 -0.2535 +11291TIP3 H156432 6.267 2.321 9.633 1.6676 1.8308 0.3823 +11291TIP3 H256433 6.134 2.394 9.626 0.8480 0.4412 1.1177 +11292TIP3 OH256434 1.126 5.690 9.671 -0.1114 -0.6235 0.0981 +11292TIP3 H156435 1.129 5.753 9.599 0.7966 0.1527 0.7736 +11292TIP3 H256436 1.048 5.714 9.721 -0.2974 -0.6466 -0.1857 +11293TIP3 OH256437 4.591 6.993 2.894 0.2383 0.1964 -0.1569 +11293TIP3 H156438 4.550 6.933 2.957 -1.2289 1.5130 0.1976 +11293TIP3 H256439 4.543 7.075 2.904 1.7682 1.2563 -1.0950 +11294TIP3 OH256440 0.454 5.726 2.456 -0.0699 -0.1204 0.4211 +11294TIP3 H156441 0.489 5.741 2.544 -1.8145 0.5306 1.0278 +11294TIP3 H256442 0.361 5.710 2.469 -0.3949 0.1550 -1.3319 +11295TIP3 OH256443 1.400 1.384 0.087 0.1470 -0.5084 -0.2075 +11295TIP3 H156444 1.449 1.319 0.137 -1.1949 -0.5908 1.0620 +11295TIP3 H256445 1.450 1.395 0.006 0.9856 -2.3117 0.0254 +11296TIP3 OH256446 5.883 2.943 2.308 0.1919 0.3554 0.2695 +11296TIP3 H156447 5.819 2.959 2.378 -1.5238 -0.1851 -1.1037 +11296TIP3 H256448 5.911 3.030 2.280 0.0053 0.6004 0.8273 +11297TIP3 OH256449 6.091 3.979 1.970 -0.0421 0.3181 0.1048 +11297TIP3 H156450 6.056 3.909 2.025 -1.1687 0.5849 -0.2316 +11297TIP3 H256451 6.053 3.963 1.884 0.4540 0.7896 -0.2061 +11298TIP3 OH256452 6.938 3.651 1.000 -0.0103 0.1375 0.2918 +11298TIP3 H156453 6.949 3.566 1.043 0.0283 0.3738 0.7478 +11298TIP3 H256454 7.020 3.697 1.017 0.8984 -0.5586 -1.8322 +11299TIP3 OH256455 5.722 2.545 2.898 -0.5913 0.0119 -0.3253 +11299TIP3 H156456 5.662 2.548 2.972 0.5732 1.1046 0.6195 +11299TIP3 H256457 5.688 2.611 2.836 -2.1009 -1.5502 -1.2579 +11300TIP3 OH256458 1.158 7.305 1.101 0.6075 0.3558 0.0667 +11300TIP3 H156459 1.074 7.280 1.064 1.2620 -1.0859 -0.5360 +11300TIP3 H256460 1.195 7.366 1.037 0.8593 -0.5626 -0.6915 +11301TIP3 OH256461 6.770 0.885 6.737 -0.2914 -0.8814 -0.0308 +11301TIP3 H156462 6.700 0.834 6.696 -0.9163 -0.6555 0.7482 +11301TIP3 H256463 6.729 0.968 6.762 0.7578 0.1275 -1.4609 +11302TIP3 OH256464 1.069 3.041 8.006 0.0932 -0.2085 0.0632 +11302TIP3 H156465 1.065 3.009 7.916 -1.0589 0.6756 -0.2248 +11302TIP3 H256466 1.160 3.067 8.019 -0.2339 2.1887 -1.7821 +11303TIP3 OH256467 1.403 6.865 2.408 0.2617 0.7845 -0.2732 +11303TIP3 H156468 1.381 6.958 2.412 -0.7274 0.5939 -0.8117 +11303TIP3 H256469 1.327 6.821 2.447 -0.2809 0.1103 -1.9892 +11304TIP3 OH256470 2.032 3.408 8.041 -0.1479 0.1983 0.3844 +11304TIP3 H156471 1.978 3.376 7.968 0.2676 -0.6700 0.4384 +11304TIP3 H256472 2.043 3.501 8.025 1.2192 -0.2333 -1.5166 +11305TIP3 OH256473 1.458 3.869 2.055 0.5586 0.6214 -0.3547 +11305TIP3 H156474 1.364 3.880 2.044 0.2902 -2.2862 -1.9744 +11305TIP3 H256475 1.497 3.937 2.001 -0.7302 -0.9189 -3.4714 +11306TIP3 OH256476 1.942 0.209 9.637 -0.3608 -0.1192 0.4141 +11306TIP3 H156477 2.007 0.239 9.573 -1.0088 1.1025 0.3056 +11306TIP3 H256478 1.858 0.220 9.593 -0.6302 -2.3836 0.2823 +11307TIP3 OH256479 5.247 6.191 8.593 -0.6603 0.3700 0.5285 +11307TIP3 H156480 5.218 6.239 8.515 2.0875 0.2890 -0.6758 +11307TIP3 H256481 5.228 6.100 8.574 -0.2029 0.3744 0.0128 +11308TIP3 OH256482 3.772 6.656 7.740 -0.0146 0.6900 0.0184 +11308TIP3 H156483 3.696 6.706 7.768 -0.7811 -0.4777 0.1107 +11308TIP3 H256484 3.795 6.602 7.815 0.5865 0.6527 -0.1843 +11309TIP3 OH256485 1.409 3.918 1.595 0.3932 -0.3484 0.4415 +11309TIP3 H156486 1.398 3.948 1.686 1.8644 -1.6431 1.0951 +11309TIP3 H256487 1.356 3.837 1.591 -0.1897 0.0492 -0.0654 +11310TIP3 OH256488 7.362 3.258 0.109 0.0923 -0.5371 0.0155 +11310TIP3 H156489 7.396 3.172 0.083 2.3623 -0.0710 1.1578 +11310TIP3 H256490 7.370 3.259 0.204 -0.0019 0.9004 0.0243 +11311TIP3 OH256491 3.084 6.309 7.480 -0.4355 -0.2581 0.1155 +11311TIP3 H156492 3.132 6.345 7.554 1.4880 -0.1322 -1.1286 +11311TIP3 H256493 3.135 6.233 7.453 -1.9305 -1.2035 -0.1810 +11312TIP3 OH256494 5.860 5.076 0.239 0.1031 -0.2769 -0.4575 +11312TIP3 H156495 5.773 5.088 0.277 0.0713 0.7802 -0.8332 +11312TIP3 H256496 5.898 5.163 0.239 1.6712 -0.9081 0.8540 +11313TIP3 OH256497 6.252 0.821 2.225 -0.1062 -0.1855 0.5148 +11313TIP3 H156498 6.285 0.909 2.244 0.7886 -0.6036 0.9352 +11313TIP3 H256499 6.231 0.784 2.311 -0.9037 -0.2316 0.3103 +11314TIP3 OH256500 3.361 6.229 1.270 -0.1998 0.4677 -0.1976 +11314TIP3 H156501 3.400 6.281 1.201 -0.8927 -0.3560 -1.2477 +11314TIP3 H256502 3.267 6.232 1.253 -0.3118 -0.5258 0.1244 +11315TIP3 OH256503 2.217 4.399 7.951 0.4338 0.4748 0.3358 +11315TIP3 H156504 2.160 4.371 8.022 0.1334 -0.3494 -0.2071 +11315TIP3 H256505 2.306 4.379 7.982 0.5424 2.5155 1.5165 +11316TIP3 OH256506 6.339 5.567 7.679 -0.2496 -0.6381 0.2500 +11316TIP3 H156507 6.315 5.552 7.588 0.3644 0.8977 -0.2049 +11316TIP3 H256508 6.418 5.622 7.674 0.4549 -1.4446 1.7019 +11317TIP3 OH256509 7.327 5.272 2.926 -0.3205 0.5827 0.1122 +11317TIP3 H156510 7.348 5.305 2.839 -0.4145 0.7257 0.1439 +11317TIP3 H256511 7.410 5.280 2.975 -0.0042 -0.4226 -0.2479 +11318TIP3 OH256512 1.846 5.106 1.314 -0.1005 0.0568 0.8321 +11318TIP3 H156513 1.922 5.054 1.287 1.5446 0.8273 3.5882 +11318TIP3 H256514 1.883 5.176 1.368 -2.6104 1.8355 0.4252 +11319TIP3 OH256515 7.086 3.928 1.949 0.3836 -0.3495 -0.3630 +11319TIP3 H156516 7.014 3.950 1.890 -1.0255 0.9899 1.7142 +11319TIP3 H256517 7.145 3.875 1.895 -1.6208 -0.6598 -2.4496 +11320TIP3 OH256518 4.179 3.229 1.780 -0.5921 0.0163 -0.0860 +11320TIP3 H156519 4.267 3.194 1.790 -0.8287 -0.2114 1.4733 +11320TIP3 H256520 4.143 3.182 1.705 0.2201 -0.7138 -0.0387 +11321TIP3 OH256521 5.017 1.082 1.475 -0.3343 0.1019 -0.1621 +11321TIP3 H156522 5.075 1.097 1.549 -0.0186 -1.1133 -0.1306 +11321TIP3 H256523 4.950 1.022 1.509 0.1026 -0.8731 -0.9744 +11322TIP3 OH256524 6.709 0.929 1.774 0.0462 0.5610 -0.1645 +11322TIP3 H156525 6.632 0.973 1.737 -0.9464 0.1565 1.3338 +11322TIP3 H256526 6.678 0.842 1.797 1.3741 -0.1366 -0.8934 +11323TIP3 OH256527 0.189 4.499 8.941 -0.0854 0.8766 -0.1129 +11323TIP3 H156528 0.218 4.492 8.850 -3.8691 2.1342 -1.6074 +11323TIP3 H256529 0.253 4.448 8.990 3.7929 2.5065 -2.9990 +11324TIP3 OH256530 2.775 1.764 0.982 0.2760 -0.0767 0.3640 +11324TIP3 H156531 2.697 1.749 1.036 -0.2931 3.0860 0.6023 +11324TIP3 H256532 2.843 1.790 1.045 0.6944 0.0300 -0.1240 +11325TIP3 OH256533 4.887 3.877 9.802 0.5165 0.2947 0.4970 +11325TIP3 H156534 4.792 3.866 9.789 0.7292 -1.2951 0.0263 +11325TIP3 H256535 4.906 3.828 9.882 1.2219 -1.0875 -0.4843 +11326TIP3 OH256536 1.242 2.964 8.249 -0.2654 0.4535 0.0640 +11326TIP3 H156537 1.265 3.055 8.229 -0.3068 0.3307 -0.5744 +11326TIP3 H256538 1.298 2.912 8.191 0.7167 0.0129 1.3595 +11327TIP3 OH256539 3.333 4.005 8.811 -0.0195 0.3661 -0.4295 +11327TIP3 H156540 3.336 3.924 8.861 0.2564 0.2614 -0.6128 +11327TIP3 H256541 3.331 4.074 8.878 -1.8440 0.1844 -0.2473 +11328TIP3 OH256542 6.441 2.943 3.478 0.0075 -0.4965 0.0008 +11328TIP3 H156543 6.461 3.035 3.461 0.9481 -0.5132 0.9552 +11328TIP3 H256544 6.345 2.939 3.474 -0.0219 0.4063 -0.5870 +11329TIP3 OH256545 5.387 4.970 9.593 0.0114 0.2602 0.1005 +11329TIP3 H156546 5.356 4.879 9.590 0.5864 0.0884 -0.8726 +11329TIP3 H256547 5.434 4.976 9.677 0.2790 -0.4462 0.0105 +11330TIP3 OH256548 1.735 1.480 9.465 -0.6741 -0.1083 0.2433 +11330TIP3 H156549 1.690 1.559 9.433 -1.3845 -1.1631 -1.4898 +11330TIP3 H256550 1.667 1.430 9.511 -0.5295 -0.3041 0.2445 +11331TIP3 OH256551 5.247 4.251 8.619 0.0500 -0.0808 0.2071 +11331TIP3 H156552 5.229 4.189 8.548 0.4443 0.3544 -0.2846 +11331TIP3 H256553 5.225 4.203 8.699 -0.0196 -0.7203 -0.1860 +11332TIP3 OH256554 1.806 5.049 8.876 0.3916 0.8920 0.3651 +11332TIP3 H156555 1.726 5.047 8.824 0.7134 2.4248 -0.2551 +11332TIP3 H256556 1.796 4.978 8.939 -0.8926 0.2666 -0.5079 +11333TIP3 OH256557 6.249 2.156 8.490 0.1616 0.2892 0.2028 +11333TIP3 H156558 6.320 2.144 8.426 -0.5615 -1.5621 -0.3116 +11333TIP3 H256559 6.276 2.232 8.541 1.3540 1.0966 -1.5147 +11334TIP3 OH256560 5.570 4.308 1.917 0.3903 0.0501 0.0065 +11334TIP3 H156561 5.643 4.364 1.890 -0.3885 1.7557 1.2424 +11334TIP3 H256562 5.494 4.346 1.874 0.0139 -0.9035 -0.1938 +11335TIP3 OH256563 0.091 2.815 0.458 -0.4776 -0.0708 0.8287 +11335TIP3 H156564 0.085 2.761 0.537 -1.8446 -0.3315 0.5867 +11335TIP3 H256565 0.018 2.877 0.467 -1.7413 -1.1890 -0.9684 +11336TIP3 OH256566 4.342 1.156 8.913 0.7423 0.2803 -0.3278 +11336TIP3 H156567 4.272 1.095 8.938 0.8262 -0.5302 -1.9805 +11336TIP3 H256568 4.396 1.107 8.852 0.7439 2.0231 -1.7972 +11337TIP3 OH256569 4.314 6.488 0.543 0.2910 0.2594 0.2366 +11337TIP3 H156570 4.248 6.555 0.526 -0.9894 -0.8362 0.7305 +11337TIP3 H256571 4.370 6.526 0.610 -1.2117 0.3681 1.4842 +11338TIP3 OH256572 6.498 2.245 1.627 0.2759 -0.3852 -1.0864 +11338TIP3 H156573 6.585 2.217 1.597 0.8186 0.5338 -0.4080 +11338TIP3 H256574 6.481 2.325 1.578 0.4326 0.1997 -0.1892 +11339TIP3 OH256575 2.360 1.755 1.599 0.0970 -0.7121 0.1228 +11339TIP3 H156576 2.318 1.694 1.659 -1.2566 -0.9615 -1.0207 +11339TIP3 H256577 2.363 1.709 1.515 1.4420 -0.1720 -0.1462 +11340TIP3 OH256578 3.629 1.490 9.603 -0.6023 -0.1656 -0.3011 +11340TIP3 H156579 3.571 1.488 9.527 -1.3847 1.0072 0.2310 +11340TIP3 H256580 3.623 1.402 9.640 -2.7251 0.1459 0.2201 +11341TIP3 OH256581 0.343 6.291 1.336 0.2037 0.3526 -0.0946 +11341TIP3 H156582 0.420 6.263 1.386 0.1680 -0.0531 -0.2632 +11341TIP3 H256583 0.370 6.374 1.295 0.1401 0.8218 0.8003 +11342TIP3 OH256584 3.914 1.983 7.091 -0.0465 -0.3614 -0.0204 +11342TIP3 H156585 3.997 2.022 7.119 0.5976 -1.4692 -0.3194 +11342TIP3 H256586 3.891 2.032 7.012 1.1095 -1.0090 -0.7900 +11343TIP3 OH256587 6.490 7.230 2.097 0.3095 -0.8858 -0.0441 +11343TIP3 H156588 6.507 7.139 2.121 -2.6611 -0.9146 2.5732 +11343TIP3 H256589 6.416 7.226 2.037 1.6047 -0.2296 -1.7613 +11344TIP3 OH256590 1.351 2.903 1.909 -0.1791 -0.2335 -0.1760 +11344TIP3 H156591 1.297 2.946 1.975 -1.3594 -2.4563 0.3839 +11344TIP3 H256592 1.314 2.931 1.825 -0.7640 -0.0030 0.1561 +11345TIP3 OH256593 5.074 3.582 1.450 0.2687 -0.6213 0.2634 +11345TIP3 H156594 4.988 3.585 1.407 0.3883 -0.5597 0.0266 +11345TIP3 H256595 5.121 3.512 1.404 0.0858 -1.1578 0.8806 +11346TIP3 OH256596 5.710 4.948 2.698 0.4989 0.0431 -0.2600 +11346TIP3 H156597 5.790 4.950 2.645 1.9640 -0.8598 1.7879 +11346TIP3 H256598 5.717 5.024 2.756 -1.2503 1.2236 -1.5004 +11347TIP3 OH256599 6.751 6.428 1.007 -0.4693 0.2335 -0.3756 +11347TIP3 H156600 6.805 6.464 0.936 -0.0939 0.3311 -0.0469 +11347TIP3 H256601 6.811 6.421 1.081 -0.8253 0.0040 -0.1058 +11348TIP3 OH256602 7.193 4.444 0.420 -0.7987 0.0628 0.5171 +11348TIP3 H156603 7.190 4.500 0.342 -1.0175 2.3866 2.0806 +11348TIP3 H256604 7.143 4.366 0.396 -2.3923 1.4985 -1.0948 +11349TIP3 OH256605 2.243 3.799 9.295 -0.2899 0.0379 -0.2370 +11349TIP3 H156606 2.305 3.793 9.222 1.4734 0.1131 1.2056 +11349TIP3 H256607 2.259 3.885 9.333 0.0478 -0.6640 1.2858 +11350TIP3 OH256608 1.356 6.066 9.990 0.3418 -0.1341 -0.1907 +11350TIP3 H156609 1.355 5.985 9.939 0.1306 -0.5862 0.5231 +11350TIP3 H256610 1.444 6.067 10.030 0.0103 -0.5191 0.5802 +11351TIP3 OH256611 4.891 3.439 0.982 -0.4019 0.2549 0.0041 +11351TIP3 H156612 4.839 3.519 0.978 -0.3989 0.2933 0.5950 +11351TIP3 H256613 4.832 3.370 0.950 -0.1278 0.6141 -1.3231 +11352TIP3 OH256614 3.363 4.856 2.646 -0.2412 -0.2822 0.3848 +11352TIP3 H156615 3.456 4.833 2.650 -0.1300 -0.3864 -1.8573 +11352TIP3 H256616 3.317 4.773 2.660 0.0565 -0.6698 -0.8491 +11353TIP3 OH256617 2.390 0.179 8.924 0.2346 0.2709 -0.0689 +11353TIP3 H156618 2.428 0.185 8.836 0.6863 1.2353 0.1853 +11353TIP3 H256619 2.438 0.106 8.965 -0.5617 -0.7457 -0.8892 +11354TIP3 OH256620 0.691 0.670 8.122 -0.1753 0.0955 -0.7327 +11354TIP3 H156621 0.721 0.617 8.196 0.2574 -0.5921 -1.3874 +11354TIP3 H256622 0.626 0.616 8.078 0.7232 -0.1799 -1.7715 +11355TIP3 OH256623 3.260 0.704 8.652 -0.0399 -0.2433 -0.4650 +11355TIP3 H156624 3.325 0.721 8.583 -0.9780 1.5462 -0.9825 +11355TIP3 H256625 3.278 0.771 8.718 1.0066 -2.0956 1.2210 +11356TIP3 OH256626 6.422 4.560 0.484 0.5208 0.7141 -0.0450 +11356TIP3 H156627 6.346 4.588 0.434 0.5243 0.0830 -0.4180 +11356TIP3 H256628 6.491 4.547 0.418 0.7905 0.7603 0.2263 +11357TIP3 OH256629 0.510 0.384 1.830 -0.3554 -0.1317 -0.3905 +11357TIP3 H156630 0.585 0.373 1.888 0.2502 -0.9487 -1.2965 +11357TIP3 H256631 0.456 0.306 1.844 -0.3359 -0.2090 -0.7257 +11358TIP3 OH256632 0.250 1.430 1.880 0.5608 -0.0181 0.3294 +11358TIP3 H156633 0.261 1.336 1.896 1.3143 0.2525 1.5424 +11358TIP3 H256634 0.337 1.466 1.893 0.8348 0.5516 -2.6113 +11359TIP3 OH256635 3.124 6.687 0.764 0.1022 -0.5019 -0.2306 +11359TIP3 H156636 3.048 6.720 0.716 -0.1857 -1.5502 -0.5114 +11359TIP3 H256637 3.152 6.610 0.715 1.8508 0.2981 -0.5922 +11360TIP3 OH256638 4.150 5.656 0.424 0.0956 -0.3407 -0.3360 +11360TIP3 H156639 4.227 5.711 0.410 2.1302 -3.1957 -1.5248 +11360TIP3 H256640 4.081 5.698 0.374 1.1699 1.7739 -0.1390 +11361TIP3 OH256641 5.180 3.125 0.732 0.5390 0.2187 -0.4318 +11361TIP3 H156642 5.275 3.126 0.742 0.5659 -0.0218 -0.6383 +11361TIP3 H256643 5.150 3.056 0.792 0.6576 -0.8884 -1.5888 +11362TIP3 OH256644 4.867 5.558 9.013 -0.4914 -0.1298 0.4974 +11362TIP3 H156645 4.895 5.648 9.029 1.9861 -0.6757 -0.2467 +11362TIP3 H256646 4.922 5.505 9.071 -1.4334 -1.2160 0.4391 +11363TIP3 OH256647 5.628 5.436 0.796 -0.1752 0.0068 0.4640 +11363TIP3 H156648 5.567 5.451 0.869 1.3553 0.1424 1.7744 +11363TIP3 H256649 5.593 5.359 0.752 -0.4887 -0.8502 2.1121 +11364TIP3 OH256650 3.657 5.431 1.960 0.0806 0.7958 -0.1304 +11364TIP3 H156651 3.631 5.425 1.868 -0.1980 1.3891 -0.0970 +11364TIP3 H256652 3.685 5.522 1.971 3.0278 0.0283 -0.3711 +11365TIP3 OH256653 2.657 6.083 0.336 -0.0806 0.6967 0.4337 +11365TIP3 H156654 2.689 6.002 0.295 0.4255 1.4830 -0.7779 +11365TIP3 H256655 2.587 6.054 0.394 -1.8828 -0.3686 -2.0851 +11366TIP3 OH256656 2.138 7.531 3.176 0.0721 -0.1734 0.5618 +11366TIP3 H156657 2.220 7.580 3.182 0.3723 -0.7689 1.6174 +11366TIP3 H256658 2.165 7.439 3.181 -0.4939 -0.4800 -1.1586 +11367TIP3 OH256659 0.322 3.852 7.459 -0.3716 -0.3715 -0.4037 +11367TIP3 H156660 0.265 3.874 7.386 0.0110 0.3208 -0.5033 +11367TIP3 H256661 0.406 3.892 7.438 -0.5469 0.7745 0.9034 +11368TIP3 OH256662 3.869 0.400 2.056 0.5058 -0.3611 -0.4346 +11368TIP3 H156663 3.919 0.480 2.074 0.2976 -0.3289 0.0326 +11368TIP3 H256664 3.866 0.393 1.961 -0.5488 0.8738 -0.5147 +11369TIP3 OH256665 0.236 1.282 8.669 -0.2089 -0.0059 -0.0745 +11369TIP3 H156666 0.168 1.220 8.694 -0.2634 -0.0856 -0.4159 +11369TIP3 H256667 0.218 1.302 8.577 0.1910 0.0216 -0.1489 +11370TIP3 OH256668 7.423 5.191 9.077 -0.5791 0.0669 0.1756 +11370TIP3 H156669 7.448 5.189 9.169 1.7543 1.1612 -0.3663 +11370TIP3 H256670 7.389 5.279 9.063 -1.1639 -0.1763 0.0195 +11371TIP3 OH256671 5.479 5.471 7.209 -0.2943 0.3509 0.4249 +11371TIP3 H156672 5.437 5.513 7.133 -2.0238 -0.9780 0.5837 +11371TIP3 H256673 5.572 5.489 7.197 -0.6267 1.1262 -1.4229 +11372TIP3 OH256674 0.399 0.363 0.395 0.3125 0.0203 -0.3017 +11372TIP3 H156675 0.372 0.299 0.329 -1.8910 0.3569 0.1873 +11372TIP3 H256676 0.489 0.384 0.373 0.7426 -2.3928 -1.1482 +11373TIP3 OH256677 2.036 5.191 8.831 0.2118 0.0379 0.2784 +11373TIP3 H156678 2.035 5.262 8.766 -2.4746 0.5467 0.7674 +11373TIP3 H256679 1.963 5.135 8.805 0.1185 -0.6383 1.9351 +11374TIP3 OH256680 2.876 3.395 2.485 0.1896 -0.0038 -0.7618 +11374TIP3 H156681 2.835 3.309 2.496 1.3910 -0.5295 -0.3139 +11374TIP3 H256682 2.953 3.393 2.541 -2.0235 2.9522 2.8734 +11375TIP3 OH256683 5.643 5.999 1.725 0.7907 -0.6996 0.4939 +11375TIP3 H156684 5.654 5.977 1.632 -0.3092 0.2532 0.1047 +11375TIP3 H256685 5.732 6.018 1.755 1.0931 -0.3564 -0.5545 +11376TIP3 OH256686 4.301 0.405 0.987 0.2460 0.1141 0.2691 +11376TIP3 H156687 4.304 0.482 1.044 -0.1927 -1.4010 2.5111 +11376TIP3 H256688 4.346 0.337 1.037 0.7762 -1.0682 -1.7143 +11377TIP3 OH256689 3.804 4.974 7.858 0.8127 0.4317 0.3956 +11377TIP3 H156690 3.801 5.005 7.768 -0.6175 0.5785 0.4712 +11377TIP3 H256691 3.759 4.889 7.856 -0.1547 0.9063 1.1319 +11378TIP3 OH256692 4.068 7.532 1.543 0.1699 0.1313 -0.2502 +11378TIP3 H156693 3.999 7.562 1.484 -0.3761 1.0680 0.8157 +11378TIP3 H256694 4.042 7.444 1.569 1.2859 -0.9833 -2.6757 +11379TIP3 OH256695 5.332 6.322 9.439 -0.3059 0.5239 -0.4664 +11379TIP3 H156696 5.365 6.241 9.400 2.7484 0.5822 1.6166 +11379TIP3 H256697 5.411 6.372 9.459 -1.5238 0.8693 4.8246 +11380TIP3 OH256698 1.185 5.304 9.838 0.3211 0.0507 0.0913 +11380TIP3 H156699 1.224 5.334 9.755 -0.5959 -1.6920 -1.0228 +11380TIP3 H256700 1.222 5.363 9.904 1.9080 0.8303 -1.4037 +11381TIP3 OH256701 4.085 2.600 8.357 -0.5467 0.0065 0.7930 +11381TIP3 H156702 4.166 2.644 8.382 -0.4990 -0.6232 1.8256 +11381TIP3 H256703 4.114 2.516 8.321 -0.6655 0.5282 -0.5593 +11382TIP3 OH256704 4.552 0.658 1.193 0.1593 -0.4271 0.2903 +11382TIP3 H156705 4.475 0.649 1.137 0.9031 -1.9983 -0.5448 +11382TIP3 H256706 4.533 0.602 1.269 0.1582 -0.2080 0.4530 +11383TIP3 OH256707 3.818 5.211 2.044 0.1405 0.4556 0.8771 +11383TIP3 H156708 3.810 5.192 2.137 -3.8193 0.8295 0.8092 +11383TIP3 H256709 3.787 5.302 2.036 0.7612 0.5521 -0.7553 +11384TIP3 OH256710 3.500 6.275 9.558 0.0539 0.0259 -0.3028 +11384TIP3 H156711 3.480 6.361 9.593 0.2341 -0.2233 0.4474 +11384TIP3 H256712 3.574 6.244 9.611 -0.7225 -1.0488 0.2074 +11385TIP3 OH256713 2.889 4.798 8.234 -0.0829 -0.0423 -0.6257 +11385TIP3 H156714 2.951 4.836 8.172 1.6603 -2.7028 -0.6728 +11385TIP3 H256715 2.821 4.758 8.179 -0.4603 0.6144 -0.6529 +11386TIP3 OH256716 2.964 5.044 6.654 0.1601 -0.7188 0.5028 +11386TIP3 H156717 2.938 5.135 6.639 1.9910 -0.4100 -1.1989 +11386TIP3 H256718 2.882 4.994 6.648 -0.8315 0.7781 1.2390 +11387TIP3 OH256719 4.711 5.354 2.006 -0.3501 -0.0232 -0.1337 +11387TIP3 H156720 4.658 5.430 2.029 -0.3490 -0.0575 -0.0144 +11387TIP3 H256721 4.657 5.279 2.029 0.2555 -0.0716 1.2313 +11388TIP3 OH256722 1.969 1.447 1.422 0.9463 -0.5057 -0.1467 +11388TIP3 H156723 1.983 1.490 1.337 -0.7621 -0.2010 -0.3142 +11388TIP3 H256724 1.953 1.519 1.483 1.0111 -0.7814 0.1982 +11389TIP3 OH256725 5.939 5.454 1.828 0.3055 -0.0066 0.4387 +11389TIP3 H156726 6.017 5.499 1.860 -0.0945 1.3306 -0.3665 +11389TIP3 H256727 5.869 5.519 1.837 -0.6944 -1.1289 0.9980 +11390TIP3 OH256728 5.896 4.586 1.655 -0.0173 0.1860 0.3878 +11390TIP3 H156729 5.917 4.539 1.736 0.5931 1.8492 1.2450 +11390TIP3 H256730 5.942 4.669 1.664 -0.9611 0.8977 -1.1278 +11391TIP3 OH256731 5.222 7.018 7.369 -0.1952 -0.4788 -0.0005 +11391TIP3 H156732 5.239 7.038 7.462 -1.9672 -1.2013 0.5176 +11391TIP3 H256733 5.246 6.926 7.360 -0.4653 -0.5326 -0.1562 +11392TIP3 OH256734 3.335 4.276 0.768 0.6967 0.4634 0.4723 +11392TIP3 H156735 3.426 4.303 0.755 0.6088 1.2703 1.4311 +11392TIP3 H256736 3.305 4.251 0.680 2.3901 -1.6825 0.4268 +11393TIP3 OH256737 0.933 5.771 1.825 -0.2513 0.3548 0.2425 +11393TIP3 H156738 0.916 5.745 1.915 0.9519 -1.6078 -0.0340 +11393TIP3 H256739 1.025 5.798 1.824 1.1693 -3.7730 -1.0869 +11394TIP3 OH256740 5.907 4.146 2.468 -0.1530 0.1237 -0.7049 +11394TIP3 H156741 5.995 4.110 2.462 -0.0574 -0.6913 3.1500 +11394TIP3 H256742 5.850 4.070 2.480 -0.8564 0.8360 0.6787 +11395TIP3 OH256743 0.985 6.517 2.428 -0.3405 0.6937 0.0521 +11395TIP3 H156744 0.929 6.454 2.474 1.6573 0.4569 2.3379 +11395TIP3 H256745 0.946 6.602 2.448 -1.7879 0.3801 -1.2394 +11396TIP3 OH256746 5.790 5.452 8.951 -0.3373 0.0744 -0.1283 +11396TIP3 H156747 5.721 5.517 8.937 0.5147 0.8330 -0.9174 +11396TIP3 H256748 5.870 5.495 8.922 0.7193 -0.2648 2.0937 +11397TIP3 OH256749 5.792 0.785 9.347 0.5348 -0.0272 0.0468 +11397TIP3 H156750 5.730 0.782 9.419 2.0334 0.4273 1.4138 +11397TIP3 H256751 5.738 0.799 9.269 -1.0177 0.6946 1.2062 +11398TIP3 OH256752 7.035 7.477 0.592 0.2155 0.0312 -0.0672 +11398TIP3 H156753 6.992 7.499 0.509 0.8683 2.8948 0.2358 +11398TIP3 H256754 7.119 7.523 0.589 0.0576 0.6503 2.3516 +11399TIP3 OH256755 3.451 1.871 7.097 -0.1409 -0.3696 0.4507 +11399TIP3 H156756 3.450 1.804 7.165 -1.3378 -0.5917 0.2368 +11399TIP3 H256757 3.377 1.928 7.119 -0.6862 -0.5715 -0.7747 +11400TIP3 OH256758 1.069 7.516 9.922 0.5209 -0.1444 -0.2232 +11400TIP3 H156759 1.004 7.455 9.956 1.0762 -0.0661 1.0511 +11400TIP3 H256760 1.065 7.505 9.827 0.1286 -1.6623 -0.0664 +11401TIP3 OH256761 2.909 3.347 8.006 0.3810 0.3561 -0.0514 +11401TIP3 H156762 2.994 3.390 7.993 -0.3304 2.5388 1.8187 +11401TIP3 H256763 2.926 3.280 8.072 0.6211 0.9550 0.5033 +11402TIP3 OH256764 5.440 0.775 1.366 0.0309 0.2152 0.1534 +11402TIP3 H156765 5.486 0.692 1.353 0.3323 0.4979 -0.6813 +11402TIP3 H256766 5.498 0.827 1.421 1.0063 0.7730 -1.3352 +11403TIP3 OH256767 6.495 2.749 6.624 0.0802 -0.4631 0.4162 +11403TIP3 H156768 6.539 2.835 6.621 1.5474 -0.9716 3.3093 +11403TIP3 H256769 6.557 2.690 6.582 -0.4736 -0.3046 -0.6547 +11404TIP3 OH256770 7.261 1.398 1.780 0.2941 0.0344 -0.4326 +11404TIP3 H156771 7.329 1.339 1.747 0.8681 0.2761 0.2826 +11404TIP3 H256772 7.309 1.463 1.833 -0.7243 -1.4397 2.5097 +11405TIP3 OH256773 7.293 3.475 7.432 0.5516 0.1882 -0.5339 +11405TIP3 H156774 7.295 3.502 7.523 -1.8368 0.8684 -0.6314 +11405TIP3 H256775 7.287 3.379 7.435 0.9459 0.1729 -0.0188 +11406TIP3 OH256776 6.406 3.253 1.996 0.2908 0.0091 0.2208 +11406TIP3 H156777 6.325 3.205 2.013 0.8443 -0.1493 3.0279 +11406TIP3 H256778 6.405 3.325 2.059 2.3898 -0.1098 0.4738 +11407TIP3 OH256779 1.495 4.920 6.918 -0.3945 0.0819 -0.0585 +11407TIP3 H156780 1.483 4.942 6.826 -1.9783 0.4952 0.2137 +11407TIP3 H256781 1.581 4.880 6.922 -0.6719 -0.8099 -1.8726 +11408TIP3 OH256782 3.954 0.414 1.361 0.8629 -0.7035 -0.1995 +11408TIP3 H156783 3.994 0.358 1.428 -0.4068 -1.9824 -0.4615 +11408TIP3 H256784 3.977 0.372 1.278 -0.1795 -0.9073 -0.3935 +11409TIP3 OH256785 6.594 2.417 7.557 -0.1975 0.7912 0.3968 +11409TIP3 H156786 6.557 2.363 7.488 -1.4094 -1.2636 2.5288 +11409TIP3 H256787 6.662 2.469 7.513 -1.0187 -0.2747 -2.3167 +11410TIP3 OH256788 0.907 4.542 1.214 0.1346 -0.6094 -0.1493 +11410TIP3 H156789 0.928 4.529 1.306 -0.9917 -0.3440 0.1554 +11410TIP3 H256790 0.897 4.637 1.205 -0.3835 -0.6835 -0.3951 +11411TIP3 OH256791 3.588 1.924 1.648 -0.7577 0.7624 0.2187 +11411TIP3 H156792 3.560 1.924 1.557 0.2174 -0.8087 -0.1219 +11411TIP3 H256793 3.673 1.880 1.647 -0.3323 1.4781 1.7781 +11412TIP3 OH256794 5.707 4.180 0.849 -0.8528 -0.9912 0.1679 +11412TIP3 H156795 5.668 4.218 0.928 -0.8250 -0.4513 -0.0719 +11412TIP3 H256796 5.632 4.159 0.794 -0.8064 0.4176 -0.4605 +11413TIP3 OH256797 6.552 7.176 3.297 -0.2136 0.8895 0.4655 +11413TIP3 H156798 6.581 7.255 3.343 -2.8238 1.7595 0.7718 +11413TIP3 H256799 6.512 7.122 3.365 -0.6002 0.3954 -0.1433 +11414TIP3 OH256800 0.615 4.604 8.746 -1.0581 0.3195 0.3751 +11414TIP3 H156801 0.559 4.633 8.674 0.2051 -0.5977 -1.0244 +11414TIP3 H256802 0.637 4.684 8.793 -2.0595 0.9103 -0.1366 +11415TIP3 OH256803 4.610 3.784 2.127 -0.3922 0.2323 0.1314 +11415TIP3 H156804 4.599 3.808 2.035 0.1237 0.2742 0.0821 +11415TIP3 H256805 4.648 3.697 2.124 0.1806 0.4742 0.3013 +11416TIP3 OH256806 0.263 3.068 7.070 -0.2252 -0.7869 -0.1626 +11416TIP3 H156807 0.256 3.143 7.011 1.1310 -0.4506 0.0624 +11416TIP3 H256808 0.179 3.023 7.061 -2.2237 2.1981 1.7299 +11417TIP3 OH256809 4.454 4.100 10.069 -0.1941 -0.4182 -0.2339 +11417TIP3 H156810 4.479 4.160 9.999 -0.7796 0.6851 0.4741 +11417TIP3 H256811 4.425 4.157 10.140 3.0298 -1.2727 2.0452 +11418TIP3 OH256812 6.261 5.534 7.321 0.6941 0.2015 0.3341 +11418TIP3 H156813 6.355 5.539 7.302 0.3758 1.5022 -1.0160 +11418TIP3 H256814 6.225 5.615 7.287 -1.5434 -1.9162 -2.9007 +11419TIP3 OH256815 4.376 1.784 1.495 -0.3975 0.3438 -0.8207 +11419TIP3 H156816 4.453 1.812 1.445 -0.8733 -0.8775 -2.2959 +11419TIP3 H256817 4.303 1.830 1.455 -0.9043 -1.3314 -1.9134 +11420TIP3 OH256818 2.242 4.497 2.386 0.5090 -0.0946 0.5536 +11420TIP3 H156819 2.301 4.572 2.392 1.0526 -0.5962 1.7669 +11420TIP3 H256820 2.177 4.511 2.455 0.5325 -0.6686 0.6999 +11421TIP3 OH256821 5.410 6.069 9.988 -0.2536 0.2966 -0.4305 +11421TIP3 H156822 5.447 6.021 10.063 0.0791 1.8599 0.4336 +11421TIP3 H256823 5.467 6.045 9.914 0.0011 -0.5063 0.0150 +11422TIP3 OH256824 2.094 3.020 3.439 -0.2685 0.1495 -0.2032 +11422TIP3 H156825 2.052 3.103 3.416 -0.6795 0.3440 1.1410 +11422TIP3 H256826 2.157 3.044 3.507 -1.0275 -0.7522 0.8412 +11423TIP3 OH256827 2.422 7.545 3.168 -0.7173 -0.1839 -0.3728 +11423TIP3 H156828 2.469 7.482 3.222 -0.5677 -0.3020 -0.6376 +11423TIP3 H256829 2.471 7.548 3.086 0.5125 1.8441 0.3730 +11424TIP3 OH256830 1.111 6.375 9.052 -0.2764 0.3554 0.0089 +11424TIP3 H156831 1.045 6.306 9.045 -0.1122 0.2609 -0.7015 +11424TIP3 H256832 1.183 6.345 8.997 1.3839 -0.6600 2.5426 +11425TIP3 OH256833 3.720 5.238 3.267 0.1985 0.5984 -0.0761 +11425TIP3 H156834 3.744 5.279 3.184 -1.4164 0.8026 -0.4817 +11425TIP3 H256835 3.794 5.180 3.287 1.2507 1.6024 -0.9159 +11426TIP3 OH256836 3.236 2.510 8.463 -0.4836 -0.6265 0.3082 +11426TIP3 H156837 3.196 2.487 8.379 0.1757 1.5156 -0.6779 +11426TIP3 H256838 3.164 2.542 8.517 -0.4724 1.7603 -0.9187 +11427TIP3 OH256839 6.020 3.743 2.291 -0.2604 -0.3833 -0.8610 +11427TIP3 H156840 6.033 3.697 2.209 -0.1864 -2.2260 0.1370 +11427TIP3 H256841 6.109 3.756 2.326 -0.2728 0.6307 -1.1667 +11428TIP3 OH256842 3.076 1.562 10.033 -0.1996 -0.2174 -0.3675 +11428TIP3 H156843 2.996 1.513 10.014 0.6449 -1.2573 -1.4654 +11428TIP3 H256844 3.143 1.495 10.044 0.3095 0.5770 1.8112 +11429TIP3 OH256845 6.781 5.984 8.992 1.0034 -0.2179 -0.0329 +11429TIP3 H156846 6.839 5.971 9.066 0.1250 0.7094 0.8514 +11429TIP3 H256847 6.833 6.035 8.930 1.5215 -0.4208 0.2300 +11430TIP3 OH256848 6.595 0.745 0.678 -0.3234 -0.0970 0.3139 +11430TIP3 H156849 6.557 0.661 0.703 0.3451 -0.9698 -1.4344 +11430TIP3 H256850 6.526 0.809 0.698 -1.7355 -1.3232 -0.3850 +11431TIP3 OH256851 4.788 6.617 8.089 -0.2488 0.6975 0.4433 +11431TIP3 H156852 4.827 6.587 8.171 -0.1886 0.9441 0.5027 +11431TIP3 H256853 4.724 6.549 8.067 -0.1867 0.5773 0.6355 +11432TIP3 OH256854 3.052 3.029 3.108 0.1479 0.0278 0.3184 +11432TIP3 H156855 3.083 2.985 3.187 -2.3496 -0.0630 1.3642 +11432TIP3 H256856 3.037 3.119 3.136 1.3837 0.5736 -0.7100 +11433TIP3 OH256857 4.832 4.205 8.702 0.6418 0.3309 -0.3681 +11433TIP3 H156858 4.890 4.205 8.778 -1.7460 -0.1391 1.5964 +11433TIP3 H256859 4.866 4.135 8.645 1.2495 -0.8134 1.3230 +11434TIP3 OH256860 4.306 3.847 7.782 -0.1567 0.0996 -0.0339 +11434TIP3 H156861 4.281 3.931 7.821 3.1148 1.8651 -1.3785 +11434TIP3 H256862 4.362 3.805 7.847 -0.2364 -0.1593 -0.1288 +11435TIP3 OH256863 1.510 6.366 2.005 -0.0392 0.6335 0.0073 +11435TIP3 H156864 1.537 6.349 1.915 0.5374 -0.1664 0.3275 +11435TIP3 H256865 1.587 6.348 2.057 -0.6363 0.1866 0.7524 +11436TIP3 OH256866 2.703 4.655 2.074 -0.5428 -0.0380 -0.1839 +11436TIP3 H156867 2.797 4.676 2.073 -0.6495 0.5793 -2.4422 +11436TIP3 H256868 2.699 4.563 2.098 0.7471 -0.3863 -1.1776 +11437TIP3 OH256869 3.600 7.326 7.834 0.4919 0.6641 0.1896 +11437TIP3 H156870 3.507 7.325 7.858 0.5479 0.0031 0.3776 +11437TIP3 H256871 3.646 7.329 7.918 0.6417 1.4365 0.0906 +11438TIP3 OH256872 0.933 1.256 9.191 0.1754 0.2593 0.1129 +11438TIP3 H156873 0.865 1.311 9.230 -1.0683 -0.1425 -1.3995 +11438TIP3 H256874 0.885 1.182 9.152 1.5538 -0.4673 -0.2765 +11439TIP3 OH256875 7.078 2.730 3.422 -0.7919 0.1033 -0.0368 +11439TIP3 H156876 7.106 2.790 3.492 -0.4214 -1.3227 1.0903 +11439TIP3 H256877 6.987 2.753 3.406 -0.8714 0.5005 0.8963 +11440TIP3 OH256878 3.133 7.543 0.926 -0.1060 0.5837 -0.3968 +11440TIP3 H156879 3.174 7.613 0.874 0.0271 1.3139 0.6636 +11440TIP3 H256880 3.207 7.491 0.959 -0.1629 0.4252 -0.5195 +11441TIP3 OH256881 1.619 3.490 9.496 -0.0311 0.1854 0.3111 +11441TIP3 H156882 1.631 3.395 9.498 0.7427 0.2925 1.1657 +11441TIP3 H256883 1.527 3.502 9.475 -0.5837 -0.7780 2.0240 +11442TIP3 OH256884 6.851 3.003 1.629 -0.3925 -0.5013 -0.1357 +11442TIP3 H156885 6.817 2.959 1.707 -1.0386 1.4701 0.7625 +11442TIP3 H256886 6.801 2.966 1.557 -1.8298 -0.3387 0.7367 +11443TIP3 OH256887 6.798 6.975 8.967 -0.1740 0.3177 -0.3861 +11443TIP3 H156888 6.780 7.066 8.942 -1.6351 0.8030 2.1461 +11443TIP3 H256889 6.775 6.924 8.889 -1.9122 1.8988 -0.9703 +11444TIP3 OH256890 3.544 3.309 8.507 -0.4891 0.0083 -0.9815 +11444TIP3 H156891 3.523 3.251 8.580 -0.5562 -0.5437 -1.4342 +11444TIP3 H256892 3.575 3.251 8.437 0.0475 0.5758 -1.2264 +11445TIP3 OH256893 5.109 0.210 2.349 0.4744 0.7398 0.2395 +11445TIP3 H156894 5.163 0.243 2.421 1.2444 0.0401 0.0032 +11445TIP3 H256895 5.158 0.233 2.271 -0.3224 1.4279 -0.0803 +11446TIP3 OH256896 4.058 4.154 2.066 -0.2894 -0.2650 0.0210 +11446TIP3 H156897 4.027 4.172 2.154 -1.8593 0.2420 -0.6088 +11446TIP3 H256898 4.036 4.233 2.016 1.0598 -0.3294 -0.7187 +11447TIP3 OH256899 0.845 0.147 8.273 -0.2092 -0.0102 0.1890 +11447TIP3 H156900 0.874 0.056 8.272 2.4016 0.7277 -0.7908 +11447TIP3 H256901 0.920 0.196 8.239 -2.2846 2.2985 -1.4645 +11448TIP3 OH256902 5.623 2.467 7.207 0.2530 0.3755 0.9835 +11448TIP3 H156903 5.673 2.390 7.181 0.2406 0.4574 0.7219 +11448TIP3 H256904 5.534 2.450 7.176 0.7765 1.6278 -1.3897 +11449TIP3 OH256905 6.866 2.391 1.432 -0.0161 0.1954 0.1838 +11449TIP3 H156906 6.886 2.430 1.517 -0.1663 -0.5458 0.5653 +11449TIP3 H256907 6.892 2.300 1.440 -0.0755 0.1024 -0.5540 +11450TIP3 OH256908 7.546 7.177 9.366 0.4408 -0.5917 -0.4098 +11450TIP3 H156909 7.558 7.157 9.273 0.3820 0.0132 -0.5547 +11450TIP3 H256910 7.495 7.104 9.400 -0.9840 -0.0031 -1.2191 +11451TIP3 OH256911 5.123 1.306 0.236 -0.4724 0.5926 0.2349 +11451TIP3 H156912 5.197 1.310 0.177 -1.2265 -0.2657 -0.8160 +11451TIP3 H256913 5.115 1.213 0.259 0.2214 0.9804 2.2761 +11452TIP3 OH256914 2.408 4.558 9.433 -0.5406 -0.2403 -0.0058 +11452TIP3 H156915 2.373 4.515 9.511 -0.0588 0.2917 0.5155 +11452TIP3 H256916 2.439 4.486 9.377 -3.9048 -0.8891 -1.2756 +11453TIP3 OH256917 6.453 4.976 2.364 -0.2297 0.5267 -0.4542 +11453TIP3 H156918 6.406 4.893 2.350 -0.8223 0.8233 -0.2784 +11453TIP3 H256919 6.510 4.984 2.288 1.2704 -0.9731 0.4546 +11454TIP3 OH256920 0.747 4.164 8.236 0.3394 0.4654 -0.5876 +11454TIP3 H156921 0.791 4.247 8.215 -1.0749 1.1731 -0.9104 +11454TIP3 H256922 0.707 4.179 8.322 -0.6173 0.4450 -1.0074 +11455TIP3 OH256923 7.207 0.579 1.304 -0.0983 -0.0268 0.3719 +11455TIP3 H156924 7.278 0.568 1.367 0.4599 -1.0031 -0.4087 +11455TIP3 H256925 7.166 0.493 1.299 -2.5022 0.8797 2.1105 +11456TIP3 OH256926 6.345 4.087 0.948 0.5212 0.3238 0.8836 +11456TIP3 H156927 6.301 4.168 0.973 2.8804 2.6327 -1.6713 +11456TIP3 H256928 6.437 4.112 0.939 0.9736 -1.8728 -2.6065 +11457TIP3 OH256929 0.944 3.724 7.288 -0.6410 0.3083 -0.3547 +11457TIP3 H156930 0.938 3.786 7.215 -2.1584 0.1793 -0.3826 +11457TIP3 H256931 1.037 3.703 7.294 -0.4554 0.4137 -2.1860 +11458TIP3 OH256932 4.163 0.789 1.567 0.5666 -0.3976 0.0707 +11458TIP3 H156933 4.168 0.875 1.609 -0.4018 -0.6553 0.7351 +11458TIP3 H256934 4.085 0.748 1.605 0.6496 -1.3156 -0.7187 +11459TIP3 OH256935 2.632 5.387 2.548 -0.0927 0.0356 0.2686 +11459TIP3 H156936 2.545 5.357 2.575 -0.6037 1.1163 -0.1340 +11459TIP3 H256937 2.651 5.461 2.606 0.0995 0.4714 -0.3409 +11460TIP3 OH256938 4.439 6.013 7.253 -0.2025 -0.1787 -0.1051 +11460TIP3 H156939 4.484 5.971 7.180 -1.0177 -0.1586 -0.6240 +11460TIP3 H256940 4.498 6.000 7.328 -0.0575 -1.5342 -0.4315 +11461TIP3 OH256941 1.341 7.137 7.475 0.0354 0.4343 0.3759 +11461TIP3 H156942 1.361 7.072 7.407 -1.6835 1.0048 -0.7540 +11461TIP3 H256943 1.296 7.086 7.543 -2.1487 0.4962 -0.9201 +11462TIP3 OH256944 4.513 6.496 7.579 0.2495 -0.3476 -0.0719 +11462TIP3 H156945 4.422 6.467 7.582 -0.3169 1.3882 0.5253 +11462TIP3 H256946 4.553 6.444 7.509 -1.5362 -0.2052 -1.2517 +11463TIP3 OH256947 5.652 4.734 2.914 0.0701 0.2586 0.1083 +11463TIP3 H156948 5.606 4.815 2.890 -1.5423 -0.7334 -0.3499 +11463TIP3 H256949 5.649 4.732 3.010 0.3369 0.8472 0.1326 +11464TIP3 OH256950 3.129 0.220 7.804 0.1586 0.0816 0.4613 +11464TIP3 H156951 3.036 0.220 7.830 -0.2711 -0.0187 -0.9645 +11464TIP3 H256952 3.145 0.310 7.776 0.6470 0.2216 1.1734 +11465TIP3 OH256953 3.567 6.406 1.839 0.7102 -0.3370 0.4467 +11465TIP3 H156954 3.625 6.480 1.857 1.2735 -0.8432 0.7120 +11465TIP3 H256955 3.480 6.446 1.832 0.8368 0.2309 1.7199 +11466TIP3 OH256956 4.124 4.458 7.550 -0.4336 0.2320 -0.1098 +11466TIP3 H156957 4.076 4.408 7.616 1.2609 -3.1222 -1.1596 +11466TIP3 H256958 4.092 4.423 7.466 2.9978 -1.5906 -0.8596 +11467TIP3 OH256959 3.308 5.512 8.891 0.2112 -0.4077 -0.8293 +11467TIP3 H156960 3.223 5.556 8.883 0.5104 0.1265 -1.1819 +11467TIP3 H256961 3.347 5.551 8.969 -0.1009 -1.0683 -0.3377 +11468TIP3 OH256962 5.194 2.971 1.332 0.0357 0.2081 -0.4226 +11468TIP3 H156963 5.189 2.934 1.421 -0.0831 -1.3280 -1.0289 +11468TIP3 H256964 5.277 3.019 1.331 0.4933 -0.5290 0.2605 +11469TIP3 OH256965 3.766 4.886 10.031 0.1636 0.3118 0.5182 +11469TIP3 H156966 3.709 4.811 10.050 0.1877 -0.2137 -1.3217 +11469TIP3 H256967 3.718 4.936 9.965 1.0137 0.8588 0.3015 +11470TIP3 OH256968 2.106 5.563 1.155 -0.1226 0.2693 0.4176 +11470TIP3 H156969 2.085 5.637 1.212 -2.9443 0.4614 -0.6799 +11470TIP3 H256970 2.146 5.603 1.078 -0.8213 0.5622 0.2020 +11471TIP3 OH256971 4.396 2.181 6.234 0.1166 0.3422 -0.2235 +11471TIP3 H156972 4.435 2.262 6.201 3.5082 -0.6589 0.9378 +11471TIP3 H256973 4.399 2.190 6.329 0.9127 -1.2737 -0.0718 +11472TIP3 OH256974 0.449 0.010 9.960 0.0974 0.0728 0.1000 +11472TIP3 H156975 0.538 -0.023 9.966 0.5295 1.4505 2.9762 +11472TIP3 H256976 0.457 0.104 9.975 -1.7422 0.4402 -0.9020 +11473TIP3 OH256977 5.381 0.197 0.491 0.0697 -0.0292 0.4656 +11473TIP3 H156978 5.446 0.143 0.446 0.9326 0.9887 0.4351 +11473TIP3 H256979 5.404 0.287 0.466 -1.5273 0.3365 0.2419 +11474TIP3 OH256980 1.534 5.526 0.168 0.3011 0.4762 0.6296 +11474TIP3 H156981 1.607 5.501 0.225 0.5193 -3.1429 -1.0105 +11474TIP3 H256982 1.458 5.485 0.208 -0.3540 1.6189 0.6094 +11475TIP3 OH256983 4.674 7.483 9.732 0.5101 -0.1449 -0.5273 +11475TIP3 H156984 4.667 7.578 9.740 0.4830 -0.0552 -1.4705 +11475TIP3 H256985 4.707 7.454 9.817 0.3950 0.6942 -0.1860 +11476TIP3 OH256986 1.016 4.093 8.270 -0.1013 -0.1302 0.2986 +11476TIP3 H156987 1.066 4.112 8.349 1.7414 -1.7933 -0.4025 +11476TIP3 H256988 0.940 4.042 8.302 2.0511 -3.2767 0.8592 +11477TIP3 OH256989 6.982 6.042 0.450 0.0859 -0.2806 0.1658 +11477TIP3 H156990 6.980 6.072 0.359 0.4206 1.9525 0.8220 +11477TIP3 H256991 7.064 5.994 0.457 -0.2484 -1.0337 -0.8548 +11478TIP3 OH256992 5.801 6.646 3.432 0.5897 0.1174 -0.0170 +11478TIP3 H156993 5.866 6.683 3.371 1.3941 -1.4014 -0.1415 +11478TIP3 H256994 5.829 6.675 3.518 -0.9948 2.9319 -0.3437 +11479TIP3 OH256995 6.271 0.958 0.466 -0.2485 -0.3214 0.0297 +11479TIP3 H156996 6.200 0.962 0.403 -0.6703 0.2264 0.5281 +11479TIP3 H256997 6.340 0.909 0.421 -0.1142 1.0018 -1.2787 +11480TIP3 OH256998 1.221 0.094 2.080 -0.2713 -0.0747 -0.6195 +11480TIP3 H156999 1.270 0.056 2.007 -0.5735 1.0303 -1.4283 +11480TIP3 H257000 1.284 0.153 2.123 0.1121 -1.2133 0.4588 +11481TIP3 OH257001 1.954 5.910 2.141 0.2814 0.9272 -0.3294 +11481TIP3 H157002 1.910 5.829 2.114 0.9075 -0.2290 1.8650 +11481TIP3 H257003 2.045 5.897 2.115 0.5153 0.5938 0.5991 +11482TIP3 OH257004 0.317 6.957 0.246 -0.2492 0.1573 0.4845 +11482TIP3 H157005 0.256 7.029 0.257 -0.0071 0.3297 0.6968 +11482TIP3 H257006 0.351 6.940 0.334 -0.7164 -0.5805 0.5368 +11483TIP3 OH257007 5.945 2.598 2.091 -0.3956 0.0138 -0.0204 +11483TIP3 H157008 5.903 2.683 2.082 -0.2829 0.2373 1.2466 +11483TIP3 H257009 5.940 2.558 2.005 -2.4796 0.3536 -0.0995 +11484TIP3 OH257010 6.337 2.895 9.844 -0.1808 -0.0754 0.0733 +11484TIP3 H157011 6.262 2.836 9.838 -0.5023 0.2383 0.8398 +11484TIP3 H257012 6.407 2.840 9.879 0.0392 -0.4363 -0.8903 +11485TIP3 OH257013 5.091 7.489 8.119 0.9793 -0.2915 -0.0299 +11485TIP3 H157014 5.091 7.456 8.209 -0.0451 1.5194 0.6896 +11485TIP3 H257015 5.144 7.569 8.123 0.0216 0.4034 -0.7791 +11486TIP3 OH257016 3.075 2.336 7.393 -0.0535 -0.1764 0.5914 +11486TIP3 H157017 3.024 2.417 7.386 2.8137 1.9275 1.8501 +11486TIP3 H257018 3.044 2.282 7.321 -3.1300 1.3891 0.5758 +11487TIP3 OH257019 5.919 5.747 9.270 -0.6790 -0.8721 0.1347 +11487TIP3 H157020 5.912 5.768 9.177 2.4527 0.2575 0.0338 +11487TIP3 H257021 5.918 5.651 9.272 -3.0304 -0.9310 -0.7381 +11488TIP3 OH257022 0.430 1.989 1.882 -0.4978 -0.3548 -0.0539 +11488TIP3 H157023 0.450 2.076 1.917 -0.1411 -0.5390 0.2102 +11488TIP3 H257024 0.490 1.979 1.808 -0.2664 -0.5234 0.1508 +11489TIP3 OH257025 0.310 4.216 1.259 -0.4039 -0.1149 -0.2699 +11489TIP3 H157026 0.386 4.170 1.223 -0.7475 -1.1676 0.3095 +11489TIP3 H257027 0.343 4.254 1.341 -0.3872 -0.1958 -0.2389 +11490TIP3 OH257028 1.393 7.202 2.550 -0.3545 -0.0590 0.1245 +11490TIP3 H157029 1.330 7.141 2.589 -2.1905 2.3184 1.1662 +11490TIP3 H257030 1.457 7.218 2.620 -1.6135 1.4499 1.0020 +11491TIP3 OH257031 4.187 2.007 1.142 -0.2100 0.1539 -0.1516 +11491TIP3 H157032 4.214 2.017 1.051 0.7649 -0.2159 0.0920 +11491TIP3 H257033 4.178 1.913 1.155 -0.2934 0.2002 0.1550 +11492TIP3 OH257034 5.779 5.773 1.471 0.2173 -0.0066 0.1527 +11492TIP3 H157035 5.831 5.818 1.537 -0.1474 1.6289 -0.6271 +11492TIP3 H257036 5.835 5.769 1.394 -0.5683 1.2944 -0.5258 +11493TIP3 OH257037 2.394 6.353 2.240 -0.0496 -0.3192 -0.4353 +11493TIP3 H157038 2.471 6.369 2.186 0.4332 1.2656 0.6729 +11493TIP3 H257039 2.428 6.326 2.325 -0.8017 -2.2412 -0.6839 +11494TIP3 OH257040 7.048 7.038 7.926 0.2645 0.2061 -0.4927 +11494TIP3 H157041 6.954 7.059 7.926 0.4856 1.3005 -0.0863 +11494TIP3 H257042 7.081 7.077 8.007 0.7425 -1.8487 0.3380 +11495TIP3 OH257043 0.960 0.213 7.328 -0.4972 0.5379 -0.0538 +11495TIP3 H157044 0.873 0.246 7.306 -1.4325 -1.2083 0.8660 +11495TIP3 H257045 0.999 0.282 7.382 -0.7901 1.8721 -1.4464 +11496TIP3 OH257046 0.541 4.909 7.878 0.3544 0.2265 0.2082 +11496TIP3 H157047 0.611 4.843 7.883 1.1771 1.1541 2.0103 +11496TIP3 H257048 0.477 4.880 7.944 -0.6358 -0.2158 -0.9142 +11497TIP3 OH257049 3.465 0.551 3.021 0.0586 0.3425 0.0722 +11497TIP3 H157050 3.502 0.639 3.022 -1.3966 0.9892 1.2264 +11497TIP3 H257051 3.376 0.562 3.054 -0.9891 -1.2240 -1.9514 +11498TIP3 OH257052 3.931 2.622 0.767 -0.1851 0.1208 -0.0236 +11498TIP3 H157053 3.915 2.652 0.856 -0.7795 -0.4778 0.0735 +11498TIP3 H257054 3.935 2.526 0.774 -1.8079 -0.0469 -0.8685 +11499TIP3 OH257055 3.775 1.964 1.968 0.3544 0.0038 -0.2690 +11499TIP3 H157056 3.838 1.896 1.947 0.1900 -0.3468 0.3564 +11499TIP3 H257057 3.691 1.932 1.933 0.3766 0.1253 -0.4354 +11500TIP3 OH257058 4.955 3.425 0.200 -0.1778 0.2450 -0.0131 +11500TIP3 H157059 4.981 3.439 0.109 -1.2064 1.8383 -0.0886 +11500TIP3 H257060 4.940 3.512 0.235 -2.1867 -0.4371 0.9733 +11501TIP3 OH257061 6.132 0.587 8.355 0.2694 -0.0737 0.4224 +11501TIP3 H157062 6.145 0.570 8.262 -0.7159 -0.1914 0.3013 +11501TIP3 H257063 6.068 0.658 8.359 1.5071 1.0676 0.9971 +11502TIP3 OH257064 3.806 0.094 0.935 -0.4569 0.3749 0.2333 +11502TIP3 H157065 3.770 0.037 0.867 1.2755 -1.2788 0.5921 +11502TIP3 H257066 3.868 0.151 0.889 1.5862 -1.5183 0.4487 +11503TIP3 OH257067 5.225 3.025 7.630 -0.5714 0.6018 0.0211 +11503TIP3 H157068 5.139 3.035 7.587 -0.5781 1.4290 0.2106 +11503TIP3 H257069 5.286 3.014 7.557 -0.8567 -0.2114 -0.1097 +11504TIP3 OH257070 3.451 4.670 9.154 -0.1364 -0.2073 -0.1185 +11504TIP3 H157071 3.412 4.735 9.096 -0.6386 0.0114 0.4438 +11504TIP3 H257072 3.512 4.621 9.099 -1.3771 -0.7185 -1.0910 +11505TIP3 OH257073 4.203 2.846 8.754 -0.4441 -0.2919 0.3853 +11505TIP3 H157074 4.293 2.877 8.753 -1.0194 1.5510 0.3425 +11505TIP3 H257075 4.209 2.753 8.774 1.5276 -0.5145 -0.9512 +11506TIP3 OH257076 3.217 7.277 1.817 0.7119 0.6545 -0.0133 +11506TIP3 H157077 3.152 7.235 1.760 0.1158 -0.6091 1.4950 +11506TIP3 H257078 3.168 7.346 1.862 0.7256 0.4978 0.2420 +11507TIP3 OH257079 5.948 5.235 2.780 0.2336 0.1941 -0.0047 +11507TIP3 H157080 5.869 5.227 2.834 1.1635 -1.2866 1.2254 +11507TIP3 H257081 5.929 5.308 2.720 -2.4271 -0.7218 -0.4175 +11508TIP3 OH257082 6.549 5.114 8.335 -0.1532 0.0774 -0.1660 +11508TIP3 H157083 6.532 5.208 8.333 1.6085 0.4526 0.4997 +11508TIP3 H257084 6.559 5.094 8.428 -0.9953 -0.8947 -0.2602 +11509TIP3 OH257085 4.308 2.649 1.179 0.0221 -0.0560 -0.1032 +11509TIP3 H157086 4.388 2.697 1.160 -0.0716 -0.4713 -1.6317 +11509TIP3 H257087 4.299 2.586 1.108 -1.1868 -0.6449 0.5283 +11510TIP3 OH257088 3.969 0.738 7.143 -0.0850 -0.3623 0.4429 +11510TIP3 H157089 3.901 0.775 7.087 2.4099 -1.2232 -3.5716 +11510TIP3 H257090 3.964 0.644 7.128 1.1517 -0.5462 1.0459 +11511TIP3 OH257091 2.167 2.089 9.656 -0.3842 0.1921 0.2057 +11511TIP3 H157092 2.160 2.003 9.616 -1.6628 -0.0266 0.8334 +11511TIP3 H257093 2.095 2.139 9.617 -1.5025 0.0467 1.9457 +11512TIP3 OH257094 4.504 1.338 8.771 0.3403 -0.1360 0.1881 +11512TIP3 H157095 4.441 1.366 8.704 0.5976 0.0714 0.0301 +11512TIP3 H257096 4.452 1.286 8.833 -0.0681 0.3855 0.2889 +11513TIP3 OH257097 4.985 3.333 8.468 -0.1332 -0.5455 0.3103 +11513TIP3 H157098 5.014 3.245 8.445 -0.7905 -0.6903 0.0139 +11513TIP3 H257099 4.966 3.376 8.384 -0.6349 -0.4124 0.4840 +11514TIP3 OH257100 1.452 1.401 9.932 0.7854 0.1351 0.1226 +11514TIP3 H157101 1.423 1.420 9.843 1.5430 1.1355 0.0713 +11514TIP3 H257102 1.467 1.306 9.933 -0.7290 -0.1395 -0.3447 +11515TIP3 OH257103 4.758 0.335 1.573 0.4547 0.0154 -0.1471 +11515TIP3 H157104 4.727 0.415 1.615 0.7191 -0.2663 0.5921 +11515TIP3 H257105 4.715 0.265 1.622 3.4655 -0.4828 2.0238 +11516TIP3 OH257106 1.298 4.085 9.239 0.3321 0.4324 -0.7034 +11516TIP3 H157107 1.319 4.094 9.332 -1.1925 -0.4415 -0.2356 +11516TIP3 H257108 1.378 4.052 9.199 0.6252 -0.4154 0.5360 +11517TIP3 OH257109 6.987 4.147 0.493 -0.6668 -0.0456 0.6540 +11517TIP3 H157110 6.973 4.213 0.426 -1.2222 0.5081 1.3010 +11517TIP3 H257111 7.082 4.133 0.494 -0.7549 -0.9826 -1.0899 +11518TIP3 OH257112 1.801 6.717 0.179 -0.2245 -0.3769 -0.4477 +11518TIP3 H157113 1.787 6.640 0.124 -0.2927 0.6155 -1.8644 +11518TIP3 H257114 1.713 6.746 0.202 -0.2018 -0.6338 -0.0313 +11519TIP3 OH257115 1.499 2.647 1.448 0.0444 0.5062 -0.4070 +11519TIP3 H157116 1.461 2.621 1.532 0.2002 -0.5192 -0.6411 +11519TIP3 H257117 1.577 2.697 1.471 -0.1962 0.6722 0.0592 +11520TIP3 OH257118 0.161 5.988 8.486 -0.2072 0.3317 -0.8800 +11520TIP3 H157119 0.207 5.980 8.569 -1.5490 -1.2471 -0.2260 +11520TIP3 H257120 0.136 6.080 8.481 -2.1416 0.0851 1.6934 +11521TIP3 OH257121 3.773 5.710 9.368 0.1205 -0.1638 -0.1651 +11521TIP3 H157122 3.868 5.715 9.358 0.0915 1.3325 0.0008 +11521TIP3 H257123 3.738 5.753 9.290 -0.3869 0.1954 0.2468 +11522TIP3 OH257124 5.173 4.955 7.938 0.1158 -0.7058 -0.2342 +11522TIP3 H157125 5.236 4.903 7.889 1.7882 0.8266 0.1764 +11522TIP3 H257126 5.103 4.974 7.874 -0.3487 -3.0188 -0.4851 +11523TIP3 OH257127 2.000 0.648 7.469 -0.0918 -0.2724 0.1555 +11523TIP3 H157128 2.002 0.573 7.410 2.3300 0.3855 -0.7088 +11523TIP3 H257129 1.913 0.644 7.510 -0.9168 -2.1596 -1.6044 +11524TIP3 OH257130 4.715 4.341 6.691 -0.5802 -0.2749 0.4065 +11524TIP3 H157131 4.802 4.355 6.727 -0.2542 1.6322 -0.9319 +11524TIP3 H257132 4.687 4.256 6.725 1.7712 -0.9053 0.8991 +11525TIP3 OH257133 4.287 4.502 2.021 0.1527 0.4218 0.1408 +11525TIP3 H157134 4.251 4.541 1.941 2.0402 -2.1652 -2.1995 +11525TIP3 H257135 4.222 4.436 2.046 0.3423 0.0561 -0.3170 +11526TIP3 OH257136 6.419 3.942 6.924 -0.2173 0.1512 -0.1508 +11526TIP3 H157137 6.512 3.965 6.924 -0.4214 1.0851 -1.0300 +11526TIP3 H257138 6.385 3.984 6.845 -1.6847 1.0850 0.9337 +11527TIP3 OH257139 0.642 0.669 0.244 0.0948 -0.3406 0.0060 +11527TIP3 H157140 0.720 0.725 0.251 -0.5329 0.4724 0.6278 +11527TIP3 H257141 0.642 0.640 0.153 -0.1970 1.6265 -0.6770 +11528TIP3 OH257142 7.253 0.376 0.979 -0.8950 0.1136 -0.4981 +11528TIP3 H157143 7.263 0.330 0.895 1.9698 1.1105 -0.8107 +11528TIP3 H257144 7.215 0.460 0.955 0.7719 0.7712 -1.0115 +11529TIP3 OH257145 3.347 1.395 2.142 0.3689 -0.3230 0.3054 +11529TIP3 H157146 3.285 1.376 2.212 0.8996 -2.1360 0.3429 +11529TIP3 H257147 3.373 1.309 2.109 1.3501 0.4486 -1.0441 +11530TIP3 OH257148 4.042 6.171 2.786 -0.2592 -0.1484 0.2106 +11530TIP3 H157149 3.996 6.093 2.819 -2.8610 1.0442 -0.3293 +11530TIP3 H257150 4.004 6.244 2.835 -1.5471 1.2738 -2.6432 +11531TIP3 OH257151 1.741 4.607 7.851 -0.1392 0.2001 -0.1600 +11531TIP3 H157152 1.833 4.635 7.848 0.3389 -1.2912 -0.6839 +11531TIP3 H257153 1.716 4.599 7.759 -1.0432 1.3249 -0.0182 +11532TIP3 OH257154 0.322 6.669 9.671 0.6581 -0.4859 0.2339 +11532TIP3 H157155 0.321 6.662 9.766 -1.3307 0.0170 0.2956 +11532TIP3 H257156 0.366 6.752 9.653 0.7434 -0.4237 0.7218 +11533TIP3 OH257157 3.124 4.265 6.972 -0.3419 0.0682 -0.3099 +11533TIP3 H157158 3.055 4.327 6.952 -1.0946 -1.0179 -1.2176 +11533TIP3 H257159 3.205 4.310 6.949 -0.8461 0.8386 -0.6010 +11534TIP3 OH257160 1.507 0.956 7.887 0.5524 -0.0366 -0.0594 +11534TIP3 H157161 1.424 0.973 7.933 0.7632 -0.5623 0.5395 +11534TIP3 H257162 1.572 1.006 7.935 0.5143 0.7523 -0.8176 +11535TIP3 OH257163 6.481 6.511 8.836 0.3999 0.1394 -0.0655 +11535TIP3 H157164 6.479 6.540 8.745 0.5032 -0.6162 -0.3179 +11535TIP3 H257165 6.561 6.549 8.872 1.2439 -0.9131 -0.7693 +11536TIP3 OH257166 0.064 4.766 8.699 0.1725 -0.2970 -0.2772 +11536TIP3 H157167 0.078 4.861 8.702 -0.3182 -0.2062 -0.8178 +11536TIP3 H257168 0.006 4.748 8.773 -0.6708 -0.0033 -0.8476 +11537TIP3 OH257169 2.529 5.513 0.418 -0.5004 1.1705 -0.6018 +11537TIP3 H157170 2.543 5.597 0.462 1.1561 0.3158 0.6052 +11537TIP3 H257171 2.449 5.479 0.458 1.3629 0.0638 2.4924 +11538TIP3 OH257172 0.074 1.691 7.700 0.2328 -0.2350 0.1663 +11538TIP3 H157173 -0.014 1.657 7.716 -0.6359 1.3123 -0.9948 +11538TIP3 H257174 0.104 1.644 7.622 -0.3452 0.5071 -0.5280 +11539TIP3 OH257175 2.767 2.192 1.484 -0.3391 0.4737 -0.3026 +11539TIP3 H157176 2.785 2.122 1.546 -2.7166 0.5016 0.4945 +11539TIP3 H257177 2.843 2.250 1.491 -0.0065 -0.1415 1.6823 +11540TIP3 OH257178 4.643 1.599 1.242 -0.1001 -0.4928 -0.3959 +11540TIP3 H157179 4.592 1.678 1.255 -0.4906 -0.9166 0.7835 +11540TIP3 H257180 4.714 1.605 1.306 0.4565 -0.6342 -0.9820 +11541TIP3 OH257181 3.168 2.253 6.811 -0.5648 -0.2986 -0.2965 +11541TIP3 H157182 3.218 2.238 6.731 0.2330 -1.6169 0.4054 +11541TIP3 H257183 3.077 2.263 6.782 -0.3521 -1.2266 -1.3346 +11542TIP3 OH257184 3.811 6.376 9.039 0.2131 0.3990 -0.4422 +11542TIP3 H157185 3.774 6.461 9.064 -0.3762 -0.2226 0.9383 +11542TIP3 H257186 3.904 6.393 9.026 0.1560 1.2114 0.1149 +11543TIP3 OH257187 2.920 5.097 0.128 -0.0479 -0.1150 -0.6010 +11543TIP3 H157188 2.842 5.056 0.092 -1.0260 2.2381 -1.3393 +11543TIP3 H257189 2.896 5.120 0.217 0.7764 -1.7508 0.0884 +11544TIP3 OH257190 1.633 2.706 2.175 -0.9173 0.7016 -0.2311 +11544TIP3 H157191 1.561 2.711 2.238 0.6204 -1.0921 1.8530 +11544TIP3 H257192 1.624 2.619 2.135 0.2799 0.2691 0.3855 +11545TIP3 OH257193 1.793 7.212 8.186 -0.1587 -0.0704 0.4754 +11545TIP3 H157194 1.818 7.278 8.121 0.0948 -0.9291 -0.3232 +11545TIP3 H257195 1.875 7.177 8.219 -0.2566 -1.3000 -0.4963 +11546TIP3 OH257196 2.189 0.644 0.511 -0.4731 0.6869 0.2987 +11546TIP3 H157197 2.261 0.587 0.483 0.4861 1.6316 0.7701 +11546TIP3 H257198 2.181 0.629 0.605 -2.8227 -1.5124 -0.1556 +11547TIP3 OH257199 1.642 4.477 8.548 -0.4902 0.4965 0.4618 +11547TIP3 H157200 1.646 4.556 8.494 -0.6756 0.4471 0.3728 +11547TIP3 H257201 1.642 4.405 8.484 1.3722 0.3498 0.5802 +11548TIP3 OH257202 4.040 7.287 6.901 0.3010 -0.3350 0.1484 +11548TIP3 H157203 4.064 7.206 6.855 -0.6680 -0.3319 -0.3897 +11548TIP3 H257204 4.102 7.352 6.868 1.2443 -0.9003 0.7663 +11549TIP3 OH257205 6.623 4.905 7.664 -0.1035 0.1452 -0.2762 +11549TIP3 H157206 6.663 4.964 7.727 0.1077 -0.4592 0.1719 +11549TIP3 H257207 6.695 4.881 7.604 0.0498 -0.3911 0.1108 +11550TIP3 OH257208 0.751 5.515 8.916 0.7835 -0.0303 -0.1825 +11550TIP3 H157209 0.703 5.433 8.904 -0.6786 0.7996 -0.2349 +11550TIP3 H257210 0.726 5.569 8.841 -0.5974 1.5163 1.3086 +11551TIP3 OH257211 6.869 0.032 0.019 0.4709 -0.0404 0.3096 +11551TIP3 H157212 6.825 0.115 0.039 0.5283 -0.5317 2.7725 +11551TIP3 H257213 6.960 0.056 0.001 -0.1597 0.7070 -2.2245 +11552TIP3 OH257214 2.873 3.900 9.713 -0.1677 -0.1632 -0.0491 +11552TIP3 H157215 2.821 3.869 9.788 0.2504 0.5916 0.5737 +11552TIP3 H257216 2.832 3.984 9.689 -0.6050 -0.6354 -0.9952 +11553TIP3 OH257217 6.814 0.076 8.591 -0.0764 -0.5375 -0.5553 +11553TIP3 H157218 6.843 -0.003 8.545 -0.1982 -0.8269 -0.1377 +11553TIP3 H257219 6.788 0.045 8.677 -2.3490 -0.4015 -1.1398 +11554TIP3 OH257220 6.264 1.848 9.904 -0.0617 -0.5649 -0.2624 +11554TIP3 H157221 6.237 1.874 9.816 3.8766 -1.4831 -1.9612 +11554TIP3 H257222 6.288 1.755 9.895 2.5559 -0.1131 1.1081 +11555TIP3 OH257223 2.191 0.570 0.778 0.0964 0.0925 0.2653 +11555TIP3 H157224 2.227 0.610 0.857 1.2689 0.8457 -0.6162 +11555TIP3 H257225 2.191 0.476 0.796 0.2281 0.2631 1.1976 +11556TIP3 OH257226 2.174 7.489 1.115 0.3719 -0.8248 -0.1282 +11556TIP3 H157227 2.254 7.438 1.121 0.7875 -0.0797 1.0325 +11556TIP3 H257228 2.202 7.580 1.127 -0.5740 -0.5060 -0.2060 +11557TIP3 OH257229 1.562 6.898 9.454 0.1937 0.3824 -0.6667 +11557TIP3 H157230 1.540 6.909 9.361 -2.1643 -0.5853 -0.2869 +11557TIP3 H257231 1.541 6.982 9.494 -0.7655 0.1504 -0.6750 +11558TIP3 OH257232 2.116 4.773 8.082 0.0452 -0.2335 0.2405 +11558TIP3 H157233 2.086 4.863 8.092 0.0851 -0.1750 -0.1485 +11558TIP3 H257234 2.052 4.721 8.130 -1.5029 -0.2560 -1.6951 +11559TIP3 OH257235 6.986 2.959 9.527 -0.4605 -0.0322 0.7304 +11559TIP3 H157236 7.007 2.866 9.537 0.0741 0.1086 0.9544 +11559TIP3 H257237 6.988 2.994 9.616 -1.9530 -0.0633 0.7934 +11560TIP3 OH257238 4.167 2.215 3.204 -0.2170 -0.3069 0.3108 +11560TIP3 H157239 4.138 2.134 3.162 -0.7422 -0.5510 1.1198 +11560TIP3 H257240 4.088 2.268 3.210 0.0708 0.1595 0.0424 +11561TIP3 OH257241 5.232 5.983 0.663 0.1056 0.8971 -0.3991 +11561TIP3 H157242 5.271 5.929 0.594 -0.7191 1.2061 -1.1236 +11561TIP3 H257243 5.172 5.924 0.708 -0.9084 1.2259 -1.2869 +11562TIP3 OH257244 5.070 0.846 9.822 0.3610 -0.0940 -0.8433 +11562TIP3 H157245 5.109 0.760 9.840 -0.0296 0.3216 2.7751 +11562TIP3 H257246 4.982 0.826 9.792 -0.3178 -1.0977 1.5453 +11563TIP3 OH257247 5.644 6.601 0.172 -0.5930 -0.3820 0.1964 +11563TIP3 H157248 5.641 6.510 0.201 -1.7647 -0.7475 -0.9675 +11563TIP3 H257249 5.585 6.648 0.231 1.4749 0.0656 2.0488 +11564TIP3 OH257250 2.983 5.893 2.354 -0.3738 0.0957 -0.7635 +11564TIP3 H157251 2.984 5.968 2.414 0.3441 -0.9765 0.6075 +11564TIP3 H257252 2.927 5.828 2.398 -1.6470 0.0848 -2.3064 +11565TIP3 OH257253 0.351 3.241 9.944 -0.3802 -0.1265 -0.4715 +11565TIP3 H157254 0.281 3.239 9.879 -0.2854 -1.3542 -0.5557 +11565TIP3 H257255 0.432 3.240 9.893 -0.2883 -2.4139 -0.3738 +11566TIP3 OH257256 2.230 6.461 1.325 -0.1113 0.1310 -0.0141 +11566TIP3 H157257 2.206 6.429 1.238 -1.5861 -1.1208 0.7927 +11566TIP3 H257258 2.194 6.550 1.328 -1.2841 -0.3150 -0.2270 +11567TIP3 OH257259 2.621 5.512 7.339 -0.5906 0.2753 -0.2735 +11567TIP3 H157260 2.647 5.583 7.399 -1.0091 -1.3641 1.9638 +11567TIP3 H257261 2.677 5.439 7.363 0.0796 -0.1355 -2.7915 +11568TIP3 OH257262 6.744 0.099 0.843 0.4820 -0.3946 0.2626 +11568TIP3 H157263 6.727 0.136 0.756 -1.4738 0.3492 0.8976 +11568TIP3 H257264 6.824 0.048 0.832 1.0415 0.7814 -1.6329 +11569TIP3 OH257265 6.040 3.086 8.971 -0.2005 0.4702 -0.1285 +11569TIP3 H157266 6.053 3.174 9.006 -0.5117 1.0697 -1.4603 +11569TIP3 H257267 5.979 3.045 9.033 0.5102 0.9255 0.8977 +11570TIP3 OH257268 6.171 1.394 9.972 -0.4094 0.9784 0.3191 +11570TIP3 H157269 6.202 1.303 9.970 0.8602 1.3989 0.0813 +11570TIP3 H257270 6.108 1.399 9.901 -0.8490 0.1668 0.6324 +11571TIP3 OH257271 3.944 3.304 7.102 -0.4822 -0.0181 -0.4306 +11571TIP3 H157272 3.882 3.231 7.112 -1.5524 0.7170 -1.3853 +11571TIP3 H257273 3.932 3.356 7.182 2.0929 -2.0964 1.5024 +11572TIP3 OH257274 1.902 3.559 0.048 0.2092 -0.0387 -0.3653 +11572TIP3 H157275 1.845 3.624 0.006 1.8864 1.4415 -0.4450 +11572TIP3 H257276 1.991 3.593 0.035 1.1562 -2.4179 -0.4804 +11573TIP3 OH257277 3.627 5.896 9.605 0.0914 -0.2506 -0.4260 +11573TIP3 H157278 3.668 5.810 9.613 0.1859 -0.0756 1.4783 +11573TIP3 H257279 3.556 5.895 9.669 0.2404 1.1700 -0.2013 +11574TIP3 OH257280 0.627 2.575 2.389 0.9250 0.4526 -0.0813 +11574TIP3 H157281 0.665 2.538 2.469 -0.1304 -0.3861 0.0571 +11574TIP3 H257282 0.671 2.529 2.318 2.4899 1.8042 -0.0506 +11575TIP3 OH257283 6.619 5.472 9.006 -0.3233 0.8815 -0.4102 +11575TIP3 H157284 6.600 5.474 9.100 -0.1126 1.3943 -0.3778 +11575TIP3 H257285 6.535 5.450 8.965 -0.2105 -0.3047 -0.0502 +11576TIP3 OH257286 1.547 2.484 0.971 0.0002 0.4143 -0.0643 +11576TIP3 H157287 1.641 2.466 0.969 -0.0314 0.1970 0.4093 +11576TIP3 H257288 1.538 2.571 0.931 0.4849 0.7995 0.6467 +11577TIP3 OH257289 4.827 4.063 9.227 0.4308 -0.1986 -0.0378 +11577TIP3 H157290 4.766 4.094 9.160 1.3039 0.1254 -0.7088 +11577TIP3 H257291 4.823 3.968 9.221 1.1700 -0.1766 -1.2035 +11578TIP3 OH257292 2.120 1.157 0.476 -0.2803 0.9530 -0.1932 +11578TIP3 H157293 2.203 1.173 0.431 -0.4789 2.2264 -0.1535 +11578TIP3 H257294 2.062 1.228 0.445 -0.4793 1.7756 1.8932 +11579TIP3 OH257295 2.160 2.294 8.727 0.5010 0.4911 0.0641 +11579TIP3 H157296 2.084 2.247 8.759 -0.8000 1.7885 -0.9533 +11579TIP3 H257297 2.234 2.236 8.744 -0.9009 -1.5041 -0.3366 +11580TIP3 OH257298 5.571 7.251 2.818 0.0658 -0.2109 -0.0003 +11580TIP3 H157299 5.584 7.255 2.723 -0.1983 -0.2435 -0.0407 +11580TIP3 H257300 5.494 7.306 2.833 1.3482 1.5730 0.4606 +11581TIP3 OH257301 4.121 3.496 8.878 -0.0093 -0.6196 0.1401 +11581TIP3 H157302 4.125 3.428 8.811 -0.0892 -0.3258 -0.1676 +11581TIP3 H257303 4.046 3.550 8.853 0.7847 0.3040 -0.3297 +11582TIP3 OH257304 6.650 0.623 8.958 0.3849 -0.4839 0.2145 +11582TIP3 H157305 6.626 0.704 9.003 0.7448 -0.1410 -0.1998 +11582TIP3 H257306 6.630 0.640 8.866 -0.8853 -1.3861 0.3113 +11583TIP3 OH257307 0.154 5.011 9.389 -0.3922 -0.4544 -0.0101 +11583TIP3 H157308 0.086 5.072 9.361 0.6025 0.0819 -1.3719 +11583TIP3 H257309 0.132 4.929 9.345 0.7731 0.1981 -1.9589 +11584TIP3 OH257310 0.143 3.454 1.430 0.4655 -0.7225 0.1862 +11584TIP3 H157311 0.148 3.458 1.525 0.3070 1.1908 0.1508 +11584TIP3 H257312 0.234 3.453 1.400 0.5166 -0.4979 0.3361 +11585TIP3 OH257313 0.345 1.273 1.550 0.5599 -0.1154 0.1338 +11585TIP3 H157314 0.324 1.180 1.565 1.5936 0.0175 3.0469 +11585TIP3 H257315 0.414 1.292 1.613 2.2247 2.0277 -2.1545 +11586TIP3 OH257316 1.127 2.224 0.504 0.0159 0.1491 -0.7526 +11586TIP3 H157317 1.150 2.288 0.572 -0.7214 -0.7721 0.4080 +11586TIP3 H257318 1.035 2.205 0.519 0.5409 -2.2226 -0.1322 +11587TIP3 OH257319 5.723 1.343 9.037 -0.4352 0.2851 0.2429 +11587TIP3 H157320 5.764 1.413 8.985 -1.3630 0.2057 -0.6461 +11587TIP3 H257321 5.762 1.262 9.004 0.7565 0.3669 1.3827 +11588TIP3 OH257322 3.910 0.049 1.880 0.2394 0.0487 0.0972 +11588TIP3 H157323 3.885 0.059 1.788 -1.2619 -0.2911 0.4334 +11588TIP3 H257324 3.827 0.051 1.927 1.0408 1.3087 1.5630 +11589TIP3 OH257325 1.485 6.311 7.234 0.2434 0.1745 0.2916 +11589TIP3 H157326 1.538 6.232 7.222 1.4677 0.7829 1.3957 +11589TIP3 H257327 1.546 6.383 7.214 -0.3763 0.8729 0.8543 +11590TIP3 OH257328 5.569 4.993 0.004 -0.1027 0.3966 0.2590 +11590TIP3 H157329 5.615 4.912 -0.014 0.4406 0.2740 2.0453 +11590TIP3 H257330 5.636 5.061 -0.002 -0.7588 0.9290 -2.3452 +11591TIP3 OH257331 0.112 1.522 7.496 -0.7174 0.4007 0.0886 +11591TIP3 H157332 0.057 1.582 7.445 0.9404 1.6554 -0.2891 +11591TIP3 H257333 0.126 1.447 7.437 -0.2359 1.0671 -0.6691 +11592TIP3 OH257334 0.109 5.018 1.521 -0.0539 -0.0685 -0.3085 +11592TIP3 H157335 0.031 5.027 1.468 -0.2808 1.1029 0.2000 +11592TIP3 H257336 0.181 5.046 1.464 -0.2257 0.5969 -0.2054 +11593TIP3 OH257337 2.317 0.009 9.344 0.1503 -0.7224 -0.4249 +11593TIP3 H157338 2.327 -0.066 9.403 1.1920 -0.3377 -0.0793 +11593TIP3 H257339 2.308 -0.029 9.257 2.5908 -1.2711 -0.5221 +11594TIP3 OH257340 2.880 6.117 7.757 0.2529 -0.1412 0.4963 +11594TIP3 H157341 2.973 6.092 7.763 0.0043 -1.5755 -0.9431 +11594TIP3 H257342 2.865 6.132 7.664 -1.0979 -0.5147 0.6311 +11595TIP3 OH257343 0.259 0.259 8.945 0.3969 0.1302 0.3397 +11595TIP3 H157344 0.244 0.220 9.032 -2.9203 -0.4811 -0.3429 +11595TIP3 H257345 0.252 0.186 8.884 0.0838 0.9097 -0.5861 +11596TIP3 OH257346 3.250 7.341 7.308 -0.1962 -0.4367 -0.1977 +11596TIP3 H157347 3.306 7.283 7.255 -0.9297 -1.1379 -0.2255 +11596TIP3 H257348 3.252 7.424 7.262 2.0431 0.0263 0.6168 +11597TIP3 OH257349 3.788 7.537 8.885 0.0469 0.1113 0.0563 +11597TIP3 H157350 3.840 7.617 8.883 -0.5871 0.5797 -2.9486 +11597TIP3 H257351 3.851 7.467 8.906 0.9345 1.1671 1.0316 +11598TIP3 OH257352 1.182 3.940 2.282 -0.2750 -0.2580 -0.3951 +11598TIP3 H157353 1.227 4.000 2.341 -1.5255 -0.3015 0.6788 +11598TIP3 H257354 1.217 3.853 2.305 -1.8373 -0.4754 1.4668 +11599TIP3 OH257355 1.265 3.491 9.906 -0.4392 -0.5718 0.7918 +11599TIP3 H157356 1.193 3.449 9.953 -1.2956 0.1562 0.1777 +11599TIP3 H257357 1.335 3.426 9.905 -2.2831 -2.7499 -1.6010 +11600TIP3 OH257358 1.170 1.658 9.611 0.6685 0.6448 -0.1074 +11600TIP3 H157359 1.103 1.623 9.553 1.5823 0.6227 -1.1773 +11600TIP3 H257360 1.212 1.581 9.649 1.8236 0.5492 -1.4797 +11601TIP3 OH257361 4.487 1.586 8.210 0.4282 0.3505 -0.0144 +11601TIP3 H157362 4.510 1.609 8.300 -0.8594 0.5322 0.2916 +11601TIP3 H257363 4.563 1.539 8.177 0.5276 -0.6236 1.5118 +11602TIP3 OH257364 2.287 7.016 0.917 -0.2279 -0.0990 0.0844 +11602TIP3 H157365 2.223 7.057 0.858 -0.1292 0.0056 0.0502 +11602TIP3 H257366 2.368 7.014 0.866 -0.1416 -0.0026 0.2198 +11603TIP3 OH257367 4.396 2.337 1.942 -0.1936 0.2555 -0.2349 +11603TIP3 H157368 4.435 2.397 2.005 1.4232 0.4543 -1.3882 +11603TIP3 H257369 4.366 2.263 1.996 -1.8081 1.7978 1.1456 +11604TIP3 OH257370 7.353 6.605 8.344 -0.1452 -0.6061 -0.2198 +11604TIP3 H157371 7.275 6.635 8.392 0.7618 -0.6048 1.3270 +11604TIP3 H257372 7.362 6.668 8.272 -2.0140 -1.0854 -0.9505 +11605TIP3 OH257373 6.952 6.401 8.883 -0.2883 -0.1069 0.3370 +11605TIP3 H157374 6.931 6.453 8.805 0.9315 -0.0861 0.0015 +11605TIP3 H257375 7.034 6.438 8.916 -0.8373 -0.0486 1.7043 +11606TIP3 OH257376 6.450 3.196 3.432 0.0808 -0.5304 -0.1288 +11606TIP3 H157377 6.403 3.275 3.407 0.6991 -0.5306 -1.4091 +11606TIP3 H257378 6.492 3.217 3.515 -1.4710 -0.2569 0.6282 +11607TIP3 OH257379 0.483 4.627 1.099 0.2174 0.1597 0.0135 +11607TIP3 H157380 0.525 4.542 1.109 1.7925 1.0355 1.2694 +11607TIP3 H257381 0.507 4.657 1.012 1.4895 0.2511 0.3838 +11608TIP3 OH257382 0.652 4.814 2.442 -0.6382 -0.0703 -0.0947 +11608TIP3 H157383 0.558 4.824 2.431 -0.9461 -0.6182 1.6612 +11608TIP3 H257384 0.681 4.767 2.364 -1.7773 0.2866 -0.7492 +11609TIP3 OH257385 6.309 6.487 2.550 -0.3992 0.0246 -0.2890 +11609TIP3 H157386 6.290 6.485 2.456 0.0356 -0.8235 -0.3606 +11609TIP3 H257387 6.230 6.451 2.590 0.6818 -2.8568 -0.5505 +11610TIP3 OH257388 5.391 4.503 2.135 -0.1458 0.1813 0.5523 +11610TIP3 H157389 5.481 4.483 2.109 -0.1293 -0.4674 1.0731 +11610TIP3 H257390 5.369 4.435 2.198 -0.1024 1.8195 2.4383 +11611TIP3 OH257391 5.913 4.552 8.752 -0.3446 0.4899 -0.0595 +11611TIP3 H157392 5.874 4.493 8.686 -1.2714 0.3414 0.5989 +11611TIP3 H257393 5.858 4.541 8.829 1.4477 -0.2844 1.1836 +11612TIP3 OH257394 1.885 3.710 2.112 0.0588 -0.2468 0.6274 +11612TIP3 H157395 1.882 3.638 2.174 1.4309 -0.9163 -0.0386 +11612TIP3 H257396 1.976 3.738 2.111 -0.6518 2.5116 1.9427 +11613TIP3 OH257397 0.429 4.210 8.629 -0.3278 -0.8495 0.7094 +11613TIP3 H157398 0.453 4.238 8.718 0.2613 -0.3645 0.4080 +11613TIP3 H257399 0.333 4.217 8.627 -0.2098 2.2936 0.3350 +11614TIP3 OH257400 7.421 3.219 7.917 0.4891 0.1545 -0.2648 +11614TIP3 H157401 7.482 3.280 7.875 1.9519 -0.3097 1.0878 +11614TIP3 H257402 7.381 3.172 7.844 0.8408 1.3034 -1.2452 +11615TIP3 OH257403 1.278 4.379 0.112 -0.5137 0.5228 0.2010 +11615TIP3 H157404 1.203 4.368 0.170 -1.0300 0.4412 -0.4636 +11615TIP3 H257405 1.353 4.348 0.163 -0.9895 0.2142 0.7248 +11616TIP3 OH257406 6.137 5.273 2.582 -0.1616 -0.8667 -0.0844 +11616TIP3 H157407 6.101 5.289 2.669 -0.4564 0.4853 -0.4332 +11616TIP3 H257408 6.101 5.343 2.528 2.7390 0.4004 -0.5272 +11617TIP3 OH257409 4.827 2.601 1.689 0.2988 -0.1745 -0.3212 +11617TIP3 H157410 4.777 2.596 1.608 0.8692 -0.4861 -0.6546 +11617TIP3 H257411 4.918 2.602 1.662 0.6223 -2.8050 0.3826 +11618TIP3 OH257412 3.075 1.206 2.652 -0.2702 -0.3437 0.4624 +11618TIP3 H157413 3.052 1.113 2.653 -0.7196 -0.2336 0.6653 +11618TIP3 H257414 3.035 1.241 2.732 0.7181 -0.1739 0.8979 +11619TIP3 OH257415 3.012 1.794 2.112 0.3135 0.1227 0.1332 +11619TIP3 H157416 2.925 1.758 2.128 0.5554 -0.1617 0.8333 +11619TIP3 H257417 3.024 1.785 2.017 -1.1172 1.7904 -0.2551 +11620TIP3 OH257418 1.855 2.885 0.737 -0.3716 -0.6721 0.1059 +11620TIP3 H157419 1.900 2.833 0.803 -0.3629 0.6835 1.2164 +11620TIP3 H257420 1.925 2.933 0.692 -0.3237 -1.9392 -1.2754 +11621TIP3 OH257421 3.015 7.003 8.976 0.4764 -0.2863 0.9858 +11621TIP3 H157422 3.070 6.959 8.912 0.7850 1.7146 -0.1995 +11621TIP3 H257423 2.993 6.935 9.040 1.9617 -1.8069 -0.0493 +11622TIP3 OH257424 0.672 2.128 9.548 -0.0826 0.4505 -0.4837 +11622TIP3 H157425 0.745 2.113 9.608 0.2466 1.0908 -0.7249 +11622TIP3 H257426 0.670 2.050 9.493 -0.3812 -0.1444 0.3457 +11623TIP3 OH257427 0.921 1.427 0.891 0.2178 -0.0925 0.2279 +11623TIP3 H157428 0.953 1.389 0.809 0.6020 0.2885 0.1931 +11623TIP3 H257429 0.832 1.456 0.871 0.5262 0.5649 -0.2481 +11624TIP3 OH257430 5.523 0.520 0.837 -0.0627 0.7183 -0.1895 +11624TIP3 H157431 5.526 0.607 0.875 1.2029 0.2665 0.7952 +11624TIP3 H257432 5.580 0.525 0.760 -1.8707 1.3684 -1.5674 +11625TIP3 OH257433 2.578 4.761 7.344 -0.0725 -0.5966 -0.4175 +11625TIP3 H157434 2.513 4.817 7.386 2.6127 1.2159 1.7086 +11625TIP3 H257435 2.596 4.804 7.260 0.7445 0.8737 0.4654 +11626TIP3 OH257436 3.020 0.035 9.758 -0.2474 -0.0899 0.4980 +11626TIP3 H157437 3.008 0.123 9.722 0.0745 -1.0081 -2.0765 +11626TIP3 H257438 2.933 0.011 9.790 -0.6468 0.6495 0.0062 +11627TIP3 OH257439 4.080 4.480 8.013 0.1083 0.2815 0.0560 +11627TIP3 H157440 4.054 4.391 7.987 2.1055 -0.1071 -0.7792 +11627TIP3 H257441 4.028 4.498 8.091 -0.5795 -1.4936 0.0591 +11628TIP3 OH257442 5.413 0.546 8.599 -0.3561 -0.3878 0.4502 +11628TIP3 H157443 5.329 0.572 8.563 -0.7426 -1.8876 0.2118 +11628TIP3 H257444 5.477 0.567 8.530 -0.4138 1.3082 0.8638 +11629TIP3 OH257445 1.570 2.985 9.776 0.5790 -0.1604 -0.5630 +11629TIP3 H157446 1.646 2.941 9.737 -0.3176 -2.3415 -0.0016 +11629TIP3 H257447 1.597 3.076 9.784 2.8387 -0.7058 -1.1261 +11630TIP3 OH257448 6.935 2.505 3.258 0.5740 0.6963 -0.1568 +11630TIP3 H157449 6.938 2.411 3.244 -2.4182 0.3783 0.5829 +11630TIP3 H257450 6.943 2.515 3.353 0.5903 1.1587 -0.2049 +11631TIP3 OH257451 3.755 4.409 9.290 0.3394 0.1549 -0.1315 +11631TIP3 H157452 3.817 4.341 9.263 0.6128 1.3684 -2.9612 +11631TIP3 H257453 3.704 4.427 9.211 -1.9104 1.0187 1.4105 +11632TIP3 OH257454 3.353 0.652 9.851 -0.5671 0.2139 -0.2548 +11632TIP3 H157455 3.377 0.687 9.765 2.8542 2.0638 1.2513 +11632TIP3 H257456 3.338 0.729 9.905 0.9025 -0.7209 1.6275 +11633TIP3 OH257457 3.928 2.532 8.586 -0.1242 0.0158 0.2047 +11633TIP3 H157458 3.920 2.458 8.526 -0.1189 0.0194 0.1997 +11633TIP3 H257459 3.972 2.600 8.535 -3.2876 1.3347 -1.0179 +11634TIP3 OH257460 1.980 3.620 0.803 -0.0893 0.7483 0.1164 +11634TIP3 H157461 1.911 3.590 0.744 0.1852 -1.0623 0.6609 +11634TIP3 H257462 1.943 3.696 0.848 -0.7630 1.3867 -1.4387 +11635TIP3 OH257463 0.392 6.871 8.632 0.0683 -0.2435 -0.5688 +11635TIP3 H157464 0.320 6.881 8.570 0.1694 1.8016 -0.4206 +11635TIP3 H257465 0.362 6.804 8.694 -1.0681 -0.4758 -1.3531 +11636TIP3 OH257466 7.257 2.525 8.558 -0.3943 0.6571 0.3011 +11636TIP3 H157467 7.243 2.516 8.652 -0.2193 0.6515 0.3277 +11636TIP3 H257468 7.271 2.435 8.528 -2.0500 0.4592 0.0003 +11637TIP3 OH257469 1.821 2.144 9.328 0.3908 -0.3665 -0.1182 +11637TIP3 H157470 1.808 2.097 9.246 -0.8499 -0.9901 0.4047 +11637TIP3 H257471 1.915 2.164 9.329 0.6621 -1.4100 -1.1171 +11638TIP3 OH257472 1.330 0.364 9.192 0.2667 -0.5818 -0.0258 +11638TIP3 H157473 1.394 0.434 9.209 -1.6245 0.9917 0.9480 +11638TIP3 H257474 1.337 0.307 9.269 -1.0734 0.8874 1.2562 +11639TIP3 OH257475 6.188 0.484 8.095 0.1006 -0.2412 0.3385 +11639TIP3 H157476 6.248 0.409 8.093 -1.3668 -1.4687 -1.2524 +11639TIP3 H257477 6.146 0.484 8.009 -1.3573 1.2473 0.9783 +11640TIP3 OH257478 1.040 2.367 1.826 0.5535 0.0904 0.3521 +11640TIP3 H157479 0.980 2.394 1.895 0.7229 -1.3880 1.1084 +11640TIP3 H257480 0.986 2.368 1.746 0.1701 1.0886 0.6091 +11641TIP3 OH257481 2.460 0.720 2.113 0.6927 -0.5152 -0.1055 +11641TIP3 H157482 2.371 0.709 2.148 0.3884 -0.1768 -0.7695 +11641TIP3 H257483 2.449 0.715 2.018 1.0630 1.7077 -0.3091 +11642TIP3 OH257484 6.221 0.467 1.497 0.1908 0.4674 0.1487 +11642TIP3 H157485 6.182 0.525 1.562 -0.4664 0.5597 -0.3194 +11642TIP3 H257486 6.213 0.379 1.535 -0.9420 0.4265 -0.1539 +11643TIP3 OH257487 7.293 6.843 0.432 -0.3363 0.7977 -0.1120 +11643TIP3 H157488 7.229 6.911 0.454 -0.4334 0.5848 0.2598 +11643TIP3 H257489 7.372 6.892 0.410 -0.7641 1.0886 -1.0623 +11644TIP3 OH257490 2.273 0.293 9.990 0.0092 -0.0561 0.0150 +11644TIP3 H157491 2.201 0.260 9.936 -1.5685 0.7772 1.5397 +11644TIP3 H257492 2.323 0.349 9.930 -0.4107 -0.8603 -1.1409 +11645TIP3 OH257493 2.195 5.213 6.899 0.2289 0.1209 0.1139 +11645TIP3 H157494 2.274 5.257 6.928 -0.2504 1.5368 -0.5966 +11645TIP3 H257495 2.226 5.139 6.846 1.1479 1.7808 -1.8178 +11646TIP3 OH257496 2.854 3.424 9.324 -0.1243 0.0995 -0.0883 +11646TIP3 H157497 2.815 3.393 9.242 1.8969 -0.2353 -0.9787 +11646TIP3 H257498 2.889 3.346 9.365 1.9584 0.6764 -0.6560 +11647TIP3 OH257499 0.717 2.003 7.831 0.1209 -0.3277 0.2064 +11647TIP3 H157500 0.806 2.034 7.847 -0.2812 -0.1462 2.3917 +11647TIP3 H257501 0.679 1.992 7.918 -2.7781 1.8701 -0.6091 +11648TIP3 OH257502 2.904 2.932 1.986 0.0240 0.0302 0.0343 +11648TIP3 H157503 2.854 2.929 1.904 0.3361 0.4274 -0.1745 +11648TIP3 H257504 2.892 3.021 2.018 0.2301 -0.0053 0.2111 +11649TIP3 OH257505 2.186 2.900 0.385 -0.2829 -0.3192 -0.1938 +11649TIP3 H157506 2.129 2.888 0.310 -0.0280 0.3375 -0.4947 +11649TIP3 H257507 2.158 2.833 0.448 -0.8647 -0.4988 -0.6442 +11650TIP3 OH257508 0.312 6.918 2.326 0.4751 -0.2251 0.1838 +11650TIP3 H157509 0.400 6.889 2.348 0.8611 0.7841 0.0449 +11650TIP3 H257510 0.260 6.838 2.321 1.4203 -0.8412 0.0902 +11651TIP3 OH257511 1.078 1.037 2.189 0.0310 0.2635 0.1969 +11651TIP3 H157512 1.065 1.064 2.280 -0.4170 1.3896 -0.1810 +11651TIP3 H257513 1.171 1.014 2.184 -0.0629 -0.3468 1.0649 +11652TIP3 OH257514 1.247 1.794 7.977 -0.4016 0.2102 -0.2309 +11652TIP3 H157515 1.318 1.837 7.928 0.6193 -1.2612 -0.1027 +11652TIP3 H257516 1.168 1.838 7.947 0.0702 -1.0192 -3.7860 +11653TIP3 OH257517 1.232 3.672 1.494 -0.1193 -0.0746 0.3606 +11653TIP3 H157518 1.160 3.609 1.505 -1.4503 1.1807 -0.8660 +11653TIP3 H257519 1.310 3.617 1.488 -1.2482 -1.6507 -0.8700 +11654TIP3 OH257520 7.136 3.937 0.132 0.4302 0.0980 -0.5653 +11654TIP3 H157521 7.144 3.941 0.036 -1.8413 -2.3472 -0.9684 +11654TIP3 H257522 7.054 3.981 0.151 1.2646 1.2854 0.4032 +11655TIP3 OH257523 0.782 1.758 8.932 0.0278 -0.1933 0.1781 +11655TIP3 H157524 0.773 1.678 8.984 0.2621 -0.5244 -0.2856 +11655TIP3 H257525 0.764 1.730 8.842 -2.2108 0.7226 0.2720 +11656TIP3 OH257526 5.037 5.700 7.581 0.4515 0.3435 -0.0676 +11656TIP3 H157527 5.129 5.708 7.606 0.4440 0.6597 -0.1441 +11656TIP3 H257528 4.988 5.724 7.660 0.4305 -0.0471 0.0455 +11657TIP3 OH257529 4.486 5.997 3.004 0.7223 0.2617 0.1546 +11657TIP3 H157530 4.480 6.037 2.917 -0.9090 -1.6380 -0.6721 +11657TIP3 H257531 4.406 6.025 3.049 -0.3690 -1.7877 -0.3804 +11658TIP3 OH257532 2.727 2.681 8.931 -0.1609 -0.2063 0.7016 +11658TIP3 H157533 2.657 2.691 8.996 -2.7074 1.4166 -2.0433 +11658TIP3 H257534 2.738 2.768 8.894 2.8322 -0.5982 0.4630 +11659TIP3 OH257535 4.321 1.602 2.228 0.1761 -0.0457 -0.1787 +11659TIP3 H157536 4.277 1.570 2.307 -0.6915 4.1804 1.3249 +11659TIP3 H257537 4.371 1.527 2.196 -1.1923 -2.6017 3.0887 +11660TIP3 OH257538 3.305 2.781 8.624 0.3990 0.2343 -0.0992 +11660TIP3 H157539 3.353 2.702 8.598 -1.0537 -0.6809 -0.1695 +11660TIP3 H257540 3.265 2.812 8.543 0.3967 0.6284 0.0545 +11661TIP3 OH257541 4.990 1.069 7.331 -0.8424 -0.6476 -0.1632 +11661TIP3 H157542 4.945 1.071 7.415 -2.9142 -0.8403 -1.2064 +11661TIP3 H257543 4.925 1.102 7.268 -0.7531 -4.0125 -2.2759 +11662TIP3 OH257544 0.334 0.398 8.311 -0.0007 0.1306 -0.3327 +11662TIP3 H157545 0.395 0.419 8.240 -1.0902 -0.6904 -1.5836 +11662TIP3 H257546 0.293 0.482 8.334 -1.0483 0.1627 -2.0975 +11663TIP3 OH257547 4.593 1.259 8.171 -0.6194 -0.7397 0.0554 +11663TIP3 H157548 4.573 1.166 8.174 0.4107 -0.9509 1.3151 +11663TIP3 H257549 4.518 1.302 8.212 -0.1481 -1.2196 1.4832 +11664TIP3 OH257550 4.153 1.476 1.251 0.0394 -0.0095 -0.3333 +11664TIP3 H157551 4.224 1.492 1.313 0.4572 -0.5617 -0.6515 +11664TIP3 H257552 4.178 1.394 1.207 0.1309 0.7442 -1.7416 +11665TIP3 OH257553 2.104 5.391 8.646 0.1513 0.0058 0.3600 +11665TIP3 H157554 2.118 5.461 8.583 1.0591 0.0896 0.6366 +11665TIP3 H257555 2.145 5.314 8.607 -1.1403 -0.4741 -0.0958 +11666TIP3 OH257556 0.680 4.721 7.568 -0.0856 -0.0041 -0.4557 +11666TIP3 H157557 0.690 4.816 7.572 0.6525 0.0045 -1.9326 +11666TIP3 H257558 0.588 4.707 7.544 -0.4097 0.2830 0.5386 +11667TIP3 OH257559 5.236 5.783 0.123 0.0552 -0.2861 0.0825 +11667TIP3 H157560 5.143 5.780 0.147 0.1690 -2.2045 0.5031 +11667TIP3 H257561 5.236 5.788 0.027 -0.4276 2.1341 0.1515 +11668TIP3 OH257562 2.740 3.221 1.073 0.1392 0.4505 0.2116 +11668TIP3 H157563 2.756 3.253 1.161 0.3906 -0.4286 0.5004 +11668TIP3 H257564 2.661 3.168 1.080 0.2846 0.1932 -0.0408 +11669TIP3 OH257565 0.338 2.904 8.744 -0.0984 -0.0995 -0.5400 +11669TIP3 H157566 0.294 2.940 8.821 -0.7465 0.1531 -1.0161 +11669TIP3 H257567 0.291 2.943 8.670 0.9167 0.1482 -1.0632 +11670TIP3 OH257568 1.351 5.064 7.689 0.4421 0.3365 0.0699 +11670TIP3 H157569 1.298 5.052 7.768 0.4771 -1.5773 -0.1543 +11670TIP3 H257570 1.441 5.047 7.718 0.5069 0.0446 -0.3008 +11671TIP3 OH257571 1.849 7.371 9.619 0.5937 0.3176 0.0494 +11671TIP3 H157572 1.899 7.432 9.565 0.6153 1.0011 0.8123 +11671TIP3 H257573 1.910 7.345 9.688 0.6816 -0.8248 -0.4362 +11672TIP3 OH257574 6.026 0.400 2.786 0.3678 -0.2417 0.3784 +11672TIP3 H157575 5.954 0.445 2.829 -0.3894 0.2282 -1.3053 +11672TIP3 H257576 6.013 0.308 2.807 0.6096 0.0425 1.9424 +11673TIP3 OH257577 5.297 5.112 1.772 0.2387 -0.6119 -0.2492 +11673TIP3 H157578 5.212 5.141 1.739 0.8024 -0.2424 -1.4438 +11673TIP3 H257579 5.359 5.136 1.703 1.4826 0.1672 1.0658 +11674TIP3 OH257580 5.013 4.203 9.357 0.0633 0.6096 -0.4578 +11674TIP3 H157581 4.952 4.144 9.313 -0.3136 0.6579 -0.0115 +11674TIP3 H257582 4.960 4.279 9.382 -0.1023 -0.0835 1.4409 +11675TIP3 OH257583 7.301 0.673 7.718 -0.4756 -0.2427 -0.5536 +11675TIP3 H157584 7.313 0.685 7.812 -0.8805 0.5855 -0.5976 +11675TIP3 H257585 7.300 0.762 7.682 -0.7828 -0.5290 -1.2799 +11676TIP3 OH257586 1.992 7.526 7.488 -0.0229 0.2694 0.1839 +11676TIP3 H157587 1.955 7.451 7.442 0.7029 -0.1993 0.3359 +11676TIP3 H257588 2.087 7.512 7.483 0.0970 0.8060 0.8260 +11677TIP3 OH257589 1.100 3.298 2.830 0.0154 0.5559 -0.2969 +11677TIP3 H157590 1.056 3.219 2.800 -0.4665 0.1146 1.4383 +11677TIP3 H257591 1.099 3.291 2.926 -1.1199 3.2206 -0.0177 +11678TIP3 OH257592 3.130 6.315 9.653 0.1087 -0.2066 -0.0552 +11678TIP3 H157593 3.194 6.356 9.711 -0.2781 -0.5260 0.6050 +11678TIP3 H257594 3.048 6.318 9.701 -0.2220 -0.4576 -0.5944 +11679TIP3 OH257595 7.487 4.231 7.619 0.0254 0.6359 0.4881 +11679TIP3 H157596 7.467 4.323 7.637 0.0967 0.1678 3.5081 +11679TIP3 H257597 7.546 4.205 7.690 1.7656 -1.2141 -1.4933 +11680TIP3 OH257598 6.247 3.619 9.098 0.4263 -0.5131 0.1645 +11680TIP3 H157599 6.308 3.588 9.164 0.1108 0.1924 0.7995 +11680TIP3 H257600 6.287 3.699 9.064 0.8666 -1.1704 -0.9170 +11681TIP3 OH257601 5.020 2.147 7.336 -0.0392 -0.3050 -0.5332 +11681TIP3 H157602 5.058 2.153 7.249 -1.0261 0.0720 -0.9516 +11681TIP3 H257603 5.080 2.194 7.393 0.3005 -0.0332 -1.1157 +11682TIP3 OH257604 3.405 5.177 0.683 0.1151 0.0760 0.3963 +11682TIP3 H157605 3.323 5.226 0.678 1.2208 2.1845 1.7048 +11682TIP3 H257606 3.441 5.200 0.768 2.1527 -0.6660 -0.2164 +11683TIP3 OH257607 5.878 2.362 8.944 0.3414 -0.3193 0.2473 +11683TIP3 H157608 5.850 2.307 8.870 -0.8209 0.2240 0.2520 +11683TIP3 H257609 5.957 2.406 8.914 0.5377 -0.9980 -0.2385 +11684TIP3 OH257610 1.169 3.064 2.117 -0.3910 -0.2600 -0.3833 +11684TIP3 H157611 1.110 3.106 2.054 0.9097 -1.0807 -2.2355 +11684TIP3 H257612 1.110 3.016 2.176 -1.7303 1.7412 0.0284 +11685TIP3 OH257613 0.070 7.385 6.974 -0.4146 0.4969 0.0832 +11685TIP3 H157614 0.137 7.325 6.941 0.8942 -0.5886 4.0957 +11685TIP3 H257615 -0.006 7.329 6.988 0.3582 -0.0419 2.5147 +11686TIP3 OH257616 3.633 1.929 9.639 -0.5430 0.1029 -0.2476 +11686TIP3 H157617 3.726 1.938 9.662 -0.7252 1.3369 0.1009 +11686TIP3 H257618 3.595 1.879 9.711 0.1689 -2.0832 -1.2982 +11687TIP3 OH257619 3.504 6.444 2.446 0.3036 -0.2379 0.3716 +11687TIP3 H157620 3.492 6.481 2.534 0.7174 0.9706 -0.0606 +11687TIP3 H257621 3.596 6.462 2.425 -0.1756 0.8978 -0.9141 +11688TIP3 OH257622 4.549 1.377 1.128 -0.2625 -0.2531 0.1516 +11688TIP3 H157623 4.578 1.452 1.181 -0.9592 -1.1109 1.8214 +11688TIP3 H257624 4.490 1.416 1.063 0.3213 0.7950 0.2184 +11689TIP3 OH257625 1.187 2.190 2.717 -0.1314 0.7283 -0.4757 +11689TIP3 H157626 1.194 2.177 2.812 -2.3939 0.5445 -0.2852 +11689TIP3 H257627 1.206 2.103 2.680 -1.7408 0.1281 0.0036 +11690TIP3 OH257628 1.001 4.280 1.080 -0.2325 0.2942 -0.2452 +11690TIP3 H157629 0.939 4.339 1.123 -0.9284 -0.9934 0.5692 +11690TIP3 H257630 0.958 4.195 1.081 1.6162 -0.6985 0.5255 +11691TIP3 OH257631 7.441 5.833 2.408 -0.0946 -0.1412 0.4882 +11691TIP3 H157632 7.438 5.887 2.487 3.2552 1.1196 -0.1113 +11691TIP3 H257633 7.474 5.748 2.438 -0.9141 -0.3992 0.7078 +11692TIP3 OH257634 7.484 2.098 7.199 0.4580 -0.3299 -0.3868 +11692TIP3 H157635 7.452 2.046 7.126 0.6748 0.8211 -1.3330 +11692TIP3 H257636 7.416 2.165 7.212 1.7585 1.2976 -1.5187 +11693TIP3 OH257637 5.555 2.606 2.133 -0.3586 0.1895 -0.7739 +11693TIP3 H157638 5.637 2.654 2.122 0.7407 -1.3846 0.1226 +11693TIP3 H257639 5.490 2.674 2.152 1.2194 1.2959 1.0380 +11694TIP3 OH257640 4.162 2.771 2.542 0.0390 0.4643 -0.6338 +11694TIP3 H157641 4.126 2.715 2.610 -0.2683 0.3034 -0.9276 +11694TIP3 H257642 4.086 2.811 2.499 0.2611 1.4122 -0.1781 +11695TIP3 OH257643 5.737 4.626 8.938 0.1590 0.3263 0.5957 +11695TIP3 H157644 5.718 4.580 9.019 1.5304 -0.8996 0.2621 +11695TIP3 H257645 5.652 4.655 8.907 -0.8192 -2.0298 0.8303 +11696TIP3 OH257646 4.426 7.471 7.883 0.2576 0.0687 0.0943 +11696TIP3 H157647 4.353 7.409 7.893 1.6425 -1.8203 -0.8718 +11696TIP3 H257648 4.422 7.497 7.790 0.9362 -0.2032 -0.0098 +11697TIP3 OH257649 2.338 0.706 9.771 -0.2901 -0.3334 1.2769 +11697TIP3 H157650 2.294 0.714 9.687 -1.2502 -2.9498 1.4340 +11697TIP3 H257651 2.302 0.778 9.824 -1.7677 -0.3290 0.3134 +11698TIP3 OH257652 3.972 1.231 10.034 -0.0150 -0.1711 -1.0406 +11698TIP3 H157653 3.893 1.243 9.980 -0.2756 -0.3435 -0.7041 +11698TIP3 H257654 3.967 1.140 10.063 -0.9287 0.4452 0.9020 +11699TIP3 OH257655 4.447 5.030 9.887 0.3179 -0.2023 0.1385 +11699TIP3 H157656 4.496 5.112 9.880 0.8494 -0.5716 -0.4782 +11699TIP3 H257657 4.500 4.965 9.842 0.2442 -1.0573 1.2345 +11700TIP3 OH257658 5.337 4.795 8.161 -0.0771 0.3698 -0.6293 +11700TIP3 H157659 5.413 4.826 8.112 -0.2153 3.6848 0.9379 +11700TIP3 H257660 5.261 4.820 8.108 -0.1462 -0.2703 -0.8396 +11701TIP3 OH257661 1.322 4.516 2.137 0.6404 -0.2759 -0.6112 +11701TIP3 H157662 1.292 4.575 2.206 -0.3783 0.0779 -1.3186 +11701TIP3 H257663 1.324 4.571 2.058 -0.4335 -1.1842 -1.3086 +11702TIP3 OH257664 3.330 2.020 0.103 0.3255 -0.0917 0.4606 +11702TIP3 H157665 3.398 2.084 0.121 -0.5133 0.7670 0.6834 +11702TIP3 H257666 3.335 1.958 0.175 2.1684 -1.2088 -0.5579 +11703TIP3 OH257667 4.481 0.108 8.754 0.1278 -0.5891 -0.1698 +11703TIP3 H157668 4.433 0.090 8.673 -0.7946 0.9848 -0.0130 +11703TIP3 H257669 4.570 0.128 8.725 -0.3816 0.7374 -0.8939 +11704TIP3 OH257670 3.593 6.198 7.690 0.8056 0.0163 0.2543 +11704TIP3 H157671 3.572 6.105 7.695 0.2504 0.1779 1.0544 +11704TIP3 H257672 3.555 6.227 7.607 1.5814 -0.6103 -0.3309 +11705TIP3 OH257673 2.794 4.556 0.579 -0.2419 -0.0715 0.0706 +11705TIP3 H157674 2.855 4.568 0.652 -1.6498 -1.9466 1.6626 +11705TIP3 H257675 2.850 4.548 0.502 1.4497 -0.3128 1.2776 +11706TIP3 OH257676 5.505 6.711 2.549 0.3671 -0.2493 0.1512 +11706TIP3 H157677 5.493 6.625 2.508 1.5572 -0.1183 -0.5178 +11706TIP3 H257678 5.508 6.692 2.643 -1.0481 -0.7158 0.1233 +11707TIP3 OH257679 2.759 1.159 7.382 0.0113 0.7880 -0.2548 +11707TIP3 H157680 2.689 1.095 7.368 0.5571 0.3425 -1.0177 +11707TIP3 H257681 2.722 1.242 7.354 -0.3439 0.6286 -0.2680 +11708TIP3 OH257682 4.250 0.407 9.943 -0.0623 -0.4226 0.6383 +11708TIP3 H157683 4.315 0.392 9.874 1.6557 -1.1868 2.3386 +11708TIP3 H257684 4.278 0.351 10.015 -1.5998 0.5940 2.0974 +11709TIP3 OH257685 7.228 6.402 2.437 -0.0948 -0.7219 -0.8063 +11709TIP3 H157686 7.172 6.409 2.514 -2.7275 -0.6206 -2.5627 +11709TIP3 H257687 7.253 6.492 2.417 -1.5451 -0.4124 -1.4237 +11710TIP3 OH257688 2.004 6.057 8.399 -0.4288 -0.0357 0.5913 +11710TIP3 H157689 1.916 6.083 8.372 -0.4241 -1.5173 -1.0269 +11710TIP3 H257690 2.063 6.097 8.335 -0.0544 -0.3323 0.7443 +11711TIP3 OH257691 1.960 5.314 1.480 -0.2141 0.2672 -0.4923 +11711TIP3 H157692 1.913 5.394 1.500 0.8155 0.7259 0.2156 +11711TIP3 H257693 2.002 5.331 1.396 -2.3743 -0.6653 -1.8454 +11712TIP3 OH257694 3.050 1.040 7.865 0.1194 0.2355 -0.1484 +11712TIP3 H157695 2.959 1.019 7.886 -0.2220 0.7343 -1.0894 +11712TIP3 H257696 3.100 1.008 7.940 -0.9820 1.3050 1.0731 +11713TIP3 OH257697 0.005 6.020 7.612 -0.2224 0.0375 0.1374 +11713TIP3 H157698 -0.078 5.972 7.612 -0.2232 0.0347 -0.1948 +11713TIP3 H257699 -0.005 6.084 7.541 0.8594 -1.3815 -1.3875 +11714TIP3 OH257700 4.107 3.219 2.276 -0.8615 0.9226 -0.0401 +11714TIP3 H157701 4.043 3.170 2.327 0.5759 -0.7418 0.2349 +11714TIP3 H257702 4.143 3.283 2.338 -0.8231 0.5246 0.3492 +11715TIP3 OH257703 2.968 3.290 9.784 -0.5299 0.3042 0.2711 +11715TIP3 H157704 3.025 3.298 9.861 0.2037 -0.7918 -0.1287 +11715TIP3 H257705 3.028 3.300 9.709 -0.7413 -1.3614 -0.1622 +11716TIP3 OH257706 2.495 3.511 9.859 0.3843 -0.1383 0.3377 +11716TIP3 H157707 2.443 3.494 9.937 0.0430 -1.2716 -0.1159 +11716TIP3 H257708 2.581 3.476 9.879 -0.2453 -2.3446 -0.4959 +11717TIP3 OH257709 1.845 4.822 9.060 0.4544 -0.0998 -0.3002 +11717TIP3 H157710 1.756 4.787 9.067 0.1505 0.6890 -0.0969 +11717TIP3 H257711 1.881 4.812 9.148 0.3355 0.1869 -0.2199 +11718TIP3 OH257712 0.494 4.473 9.550 0.1320 -0.0752 -0.2552 +11718TIP3 H157713 0.475 4.418 9.627 0.0126 0.8750 0.4111 +11718TIP3 H257714 0.564 4.426 9.504 0.9573 -0.1467 1.0033 +11719TIP3 OH257715 3.572 5.265 0.889 -0.1172 0.2555 0.0491 +11719TIP3 H157716 3.655 5.232 0.853 0.2602 1.5105 -0.2641 +11719TIP3 H257717 3.584 5.262 0.983 -0.2096 -0.7660 0.0477 +11720TIP3 OH257718 5.927 0.467 0.389 -0.7749 0.0198 0.2241 +11720TIP3 H157719 6.011 0.513 0.384 -0.6796 -0.1626 0.1400 +11720TIP3 H257720 5.943 0.392 0.446 -0.8122 -0.1599 -0.0001 +11721TIP3 OH257721 3.782 3.172 1.697 -0.4945 -0.4096 0.0000 +11721TIP3 H157722 3.764 3.099 1.756 0.7552 -0.1284 0.7622 +11721TIP3 H257723 3.741 3.248 1.739 0.4240 -0.2032 0.5407 +11722TIP3 OH257724 3.662 2.835 0.282 0.2128 0.1085 0.2224 +11722TIP3 H157725 3.594 2.768 0.271 -1.7298 2.0933 -0.5690 +11722TIP3 H257726 3.624 2.898 0.342 1.6430 0.9682 0.2649 +11723TIP3 OH257727 3.347 1.837 2.418 0.0764 0.1406 -0.3087 +11723TIP3 H157728 3.425 1.873 2.460 1.0273 -0.6336 -1.3751 +11723TIP3 H257729 3.356 1.742 2.426 -0.6067 0.0295 -0.7066 +11724TIP3 OH257730 6.985 5.809 9.431 -0.0072 -0.4465 -0.3939 +11724TIP3 H157731 6.907 5.766 9.395 0.6682 -1.4205 -0.7321 +11724TIP3 H257732 6.970 5.903 9.416 -0.8350 -0.6660 -0.9999 +11725TIP3 OH257733 6.559 4.596 7.443 0.4018 -0.4261 -0.1793 +11725TIP3 H157734 6.546 4.680 7.399 -0.4003 0.1946 1.1861 +11725TIP3 H257735 6.614 4.617 7.518 0.3708 -1.1687 0.0582 +11726TIP3 OH257736 2.293 3.171 7.299 0.4902 -0.2212 -0.0983 +11726TIP3 H157737 2.293 3.077 7.312 -1.5238 -0.3079 -0.4118 +11726TIP3 H257738 2.213 3.189 7.249 0.2561 1.7549 0.8708 +11727TIP3 OH257739 5.626 3.338 0.905 0.1305 -0.0962 -0.1156 +11727TIP3 H157740 5.665 3.254 0.878 0.2011 0.3180 -1.3517 +11727TIP3 H257741 5.683 3.404 0.866 -0.2889 0.5320 0.3248 +11728TIP3 OH257742 1.384 4.371 7.116 0.3417 -0.6057 0.1152 +11728TIP3 H157743 1.379 4.404 7.026 1.0605 0.6238 0.5057 +11728TIP3 H257744 1.333 4.290 7.114 -0.5478 -0.0556 -1.1481 +11729TIP3 OH257745 3.400 0.892 1.574 0.0296 0.6727 0.6424 +11729TIP3 H157746 3.470 0.839 1.613 1.8235 2.4750 0.0349 +11729TIP3 H257747 3.415 0.886 1.480 -0.4919 1.2774 0.5161 +11730TIP3 OH257748 4.481 5.171 2.110 -0.3454 0.0478 0.2845 +11730TIP3 H157749 4.544 5.104 2.139 0.9460 0.9563 -0.2932 +11730TIP3 H257750 4.469 5.154 2.017 -0.8874 -0.0518 0.3695 +11731TIP3 OH257751 7.166 3.822 8.161 0.0146 -0.0799 0.4012 +11731TIP3 H157752 7.116 3.749 8.123 -0.5281 0.0749 0.8113 +11731TIP3 H257753 7.122 3.900 8.128 2.2498 0.1797 -2.3607 +11732TIP3 OH257754 3.083 5.820 9.879 -0.4215 -0.0054 -0.3036 +11732TIP3 H157755 3.049 5.731 9.886 0.4758 -0.2590 1.3911 +11732TIP3 H257756 3.006 5.875 9.862 -1.0101 -1.0705 -1.1391 +11733TIP3 OH257757 1.439 1.940 9.803 0.0174 -0.3410 -0.3689 +11733TIP3 H157758 1.461 1.851 9.776 -0.1743 0.1450 -2.2485 +11733TIP3 H257759 1.347 1.950 9.781 -1.1707 -0.9144 3.4728 +11734TIP3 OH257760 6.063 2.390 0.217 0.2832 -0.5858 -0.2162 +11734TIP3 H157761 5.973 2.369 0.192 0.5348 -0.6821 -1.0988 +11734TIP3 H257762 6.068 2.485 0.211 0.2197 -0.5770 -0.1165 +11735TIP3 OH257763 4.894 7.096 9.637 -0.2500 -0.1734 0.5629 +11735TIP3 H157764 4.878 7.187 9.612 0.1885 -0.0110 0.8659 +11735TIP3 H257765 4.975 7.073 9.592 -0.2149 -0.3318 0.7089 +11736TIP3 OH257766 5.963 5.730 0.466 0.2626 0.3873 -0.4375 +11736TIP3 H157767 5.990 5.765 0.551 1.2402 1.6875 -1.2501 +11736TIP3 H257768 5.883 5.779 0.444 -0.4316 -0.4920 0.0545 +11737TIP3 OH257769 1.210 3.275 6.923 0.7460 0.5030 0.2435 +11737TIP3 H157770 1.214 3.199 6.864 0.8179 -0.6789 1.7330 +11737TIP3 H257771 1.140 3.255 6.984 1.1308 1.3926 1.0054 +11738TIP3 OH257772 1.858 2.128 8.332 0.2298 -0.2841 -0.1629 +11738TIP3 H157773 1.949 2.119 8.358 1.2633 1.9255 -2.5449 +11738TIP3 H257774 1.835 2.219 8.352 -1.2713 -0.6265 -0.1579 +11739TIP3 OH257775 5.654 5.161 1.228 0.3801 0.5726 -0.2340 +11739TIP3 H157776 5.708 5.168 1.149 -0.8876 -2.7274 -1.5557 +11739TIP3 H257777 5.584 5.224 1.215 0.7418 0.7812 -1.2645 +11740TIP3 OH257778 4.577 5.705 7.522 -0.1442 -0.3630 0.2186 +11740TIP3 H157779 4.663 5.740 7.499 0.2160 -0.3198 1.5075 +11740TIP3 H257780 4.518 5.739 7.455 0.9411 -0.8989 -1.0422 +11741TIP3 OH257781 6.500 3.263 1.605 0.5699 -0.6510 -0.3218 +11741TIP3 H157782 6.491 3.167 1.601 0.7353 -0.6463 -3.7675 +11741TIP3 H257783 6.412 3.296 1.593 0.5572 -0.3439 0.5718 +11742TIP3 OH257784 0.978 3.366 8.645 0.2323 -0.3999 -0.4232 +11742TIP3 H157785 0.938 3.408 8.568 -1.0580 -0.0307 0.4085 +11742TIP3 H257786 0.911 3.306 8.677 1.8436 -2.7974 -1.2581 +11743TIP3 OH257787 4.553 1.694 8.482 0.0691 0.0058 0.2392 +11743TIP3 H157788 4.634 1.662 8.442 0.4198 -0.2234 1.1160 +11743TIP3 H257789 4.574 1.782 8.512 -0.0036 -0.0534 0.4672 +11744TIP3 OH257790 2.756 0.907 7.024 -0.4480 0.1023 -0.0864 +11744TIP3 H157791 2.740 0.900 6.929 -1.9822 -0.9035 0.2156 +11744TIP3 H257792 2.816 0.982 7.032 -2.1082 1.7041 -1.6702 +11745TIP3 OH257793 6.785 5.804 6.977 0.0494 0.1481 0.6665 +11745TIP3 H157794 6.768 5.710 6.987 -0.1979 0.2750 1.5092 +11745TIP3 H257795 6.699 5.845 6.985 -0.0179 0.3794 -0.8914 +11746TIP3 OH257796 5.152 3.290 1.374 0.3341 -0.0836 -0.3733 +11746TIP3 H157797 5.161 3.207 1.327 1.3070 0.7613 -1.7457 +11746TIP3 H257798 5.058 3.299 1.388 0.2198 -1.4575 -0.1199 +11747TIP3 OH257799 0.088 3.715 9.266 0.5049 0.1732 -0.0382 +11747TIP3 H157800 0.100 3.729 9.360 1.1810 -1.5431 0.1649 +11747TIP3 H257801 0.040 3.793 9.236 2.5652 2.0123 1.2022 +11748TIP3 OH257802 6.938 2.344 7.810 -0.4170 -0.3268 -0.9097 +11748TIP3 H157803 6.994 2.357 7.733 -0.7824 -0.9674 -1.2949 +11748TIP3 H257804 6.993 2.294 7.871 -1.1088 -2.5158 -1.9895 +11749TIP3 OH257805 2.408 2.844 7.098 -0.1410 -0.3019 0.3000 +11749TIP3 H157806 2.384 2.753 7.114 -1.6379 0.4316 2.7705 +11749TIP3 H257807 2.485 2.839 7.042 0.3700 -3.0970 1.1004 +11750TIP3 OH257808 3.009 7.160 1.671 -0.2276 0.2263 0.0886 +11750TIP3 H157809 2.960 7.079 1.655 -0.3832 0.6690 -1.9917 +11750TIP3 H257810 2.942 7.228 1.677 0.0099 0.5289 -0.5910 +11751TIP3 OH257811 3.472 1.581 7.327 -0.3578 -0.5765 0.1654 +11751TIP3 H157812 3.563 1.563 7.304 -0.7077 -1.8314 -0.2707 +11751TIP3 H257813 3.478 1.655 7.388 1.0041 -1.1332 0.7474 +11752TIP3 OH257814 1.574 4.106 2.000 0.5250 -0.1603 0.0562 +11752TIP3 H157815 1.568 4.195 2.035 -0.0659 -0.0811 -0.2449 +11752TIP3 H257816 1.662 4.076 2.026 1.3507 1.0725 -1.1583 +11753TIP3 OH257817 3.328 4.985 7.425 0.3094 -0.5561 -0.4290 +11753TIP3 H157818 3.384 5.060 7.403 -1.2073 0.6298 -0.3967 +11753TIP3 H257819 3.380 4.908 7.399 2.3679 0.4244 0.5619 +11754TIP3 OH257820 2.183 3.533 1.193 -0.3237 0.4824 -0.4105 +11754TIP3 H157821 2.199 3.533 1.287 0.5460 -0.7506 -0.5397 +11754TIP3 H257822 2.102 3.482 1.182 0.7398 -1.2707 -0.4707 +11755TIP3 OH257823 5.431 0.429 0.346 0.2502 -0.0315 -0.6123 +11755TIP3 H157824 5.431 0.521 0.373 0.4622 0.6944 -2.8787 +11755TIP3 H257825 5.522 0.410 0.324 0.5332 -1.3558 1.4257 +11756TIP3 OH257826 7.185 5.500 9.254 0.1232 0.2128 0.1738 +11756TIP3 H157827 7.164 5.419 9.300 -0.0527 0.6783 0.9455 +11756TIP3 H257828 7.100 5.544 9.245 0.4714 1.3290 1.7881 +11757TIP3 OH257829 7.534 1.292 8.112 -0.4010 -0.1027 -0.6867 +11757TIP3 H157830 7.614 1.239 8.101 -0.9745 -1.2858 0.5785 +11757TIP3 H257831 7.562 1.381 8.090 1.0181 -0.6370 -1.2226 +11758TIP3 OH257832 4.142 3.869 1.789 -0.1951 -0.2130 -0.1426 +11758TIP3 H157833 4.175 3.821 1.865 0.8919 0.3315 -0.2505 +11758TIP3 H257834 4.095 3.944 1.827 0.2257 -0.0179 -0.0061 +11759TIP3 OH257835 6.748 2.375 2.067 0.5348 0.2331 0.0356 +11759TIP3 H157836 6.676 2.434 2.088 1.4126 1.9866 -1.5635 +11759TIP3 H257837 6.805 2.380 2.144 -0.5496 -0.4312 0.9088 +11760TIP3 OH257838 0.225 4.018 6.920 -0.4979 0.1198 -0.0256 +11760TIP3 H157839 0.212 3.942 6.978 -0.0698 -1.2068 -1.5792 +11760TIP3 H257840 0.301 3.994 6.866 -1.5373 0.7955 -1.8844 +11761TIP3 OH257841 4.897 5.166 2.531 1.0053 -0.0332 0.6359 +11761TIP3 H157842 4.915 5.073 2.514 2.1888 0.0678 1.2418 +11761TIP3 H257843 4.922 5.210 2.449 0.6866 -0.2208 0.4369 +11762TIP3 OH257844 1.642 1.600 1.072 0.2578 -0.6791 -0.2726 +11762TIP3 H157845 1.733 1.581 1.049 0.7021 0.2711 0.5982 +11762TIP3 H257846 1.647 1.634 1.162 -0.8766 0.0440 -0.4635 +11763TIP3 OH257847 6.472 5.383 8.678 -0.7020 -0.4853 -0.1829 +11763TIP3 H157848 6.481 5.445 8.605 2.4964 0.1583 0.5924 +11763TIP3 H257849 6.431 5.435 8.748 0.4232 0.2981 -0.0787 +11764TIP3 OH257850 2.736 5.284 8.306 0.2635 0.2579 0.7355 +11764TIP3 H157851 2.707 5.282 8.398 -1.7649 1.3949 0.1906 +11764TIP3 H257852 2.665 5.241 8.258 0.8113 0.6208 -0.4314 +11765TIP3 OH257853 4.494 5.083 2.607 0.1881 -0.1992 0.0220 +11765TIP3 H157854 4.515 5.169 2.643 0.1497 0.3314 -1.1713 +11765TIP3 H257855 4.508 5.022 2.680 -1.2615 0.9739 1.3548 +11766TIP3 OH257856 6.436 1.065 9.574 -0.1075 0.2769 0.4660 +11766TIP3 H157857 6.473 0.977 9.578 0.4842 0.5378 1.1647 +11766TIP3 H257858 6.485 1.108 9.504 -0.5661 -0.0226 -0.0381 +11767TIP3 OH257859 7.237 2.654 8.855 -0.0083 -0.2191 0.3872 +11767TIP3 H157860 7.331 2.672 8.848 0.0184 -0.8230 -1.4663 +11767TIP3 H257861 7.195 2.736 8.827 -0.0481 0.0667 1.2618 +11768TIP3 OH257862 2.346 6.140 8.453 -0.1128 -0.1481 0.3471 +11768TIP3 H157863 2.272 6.201 8.455 0.3740 0.5564 -1.2647 +11768TIP3 H257864 2.412 6.184 8.400 1.2200 -1.0504 1.2070 +11769TIP3 OH257865 0.615 7.166 6.896 -0.0050 0.1181 -0.3134 +11769TIP3 H157866 0.709 7.154 6.886 0.0353 1.0043 -1.1351 +11769TIP3 H257867 0.605 7.256 6.927 -0.6768 0.8975 -2.6248 +11770TIP3 OH257868 2.830 2.408 0.718 -0.0672 -0.9890 -0.1060 +11770TIP3 H157869 2.776 2.433 0.644 -0.2385 -0.7553 0.0968 +11770TIP3 H257870 2.767 2.388 0.788 0.1270 -0.0302 0.3498 +11771TIP3 OH257871 4.453 2.258 8.891 0.1602 0.0354 -0.4377 +11771TIP3 H157872 4.394 2.205 8.944 0.8914 -0.2946 0.0562 +11771TIP3 H257873 4.439 2.348 8.922 -0.0497 -0.0449 -0.2965 +11772TIP3 OH257874 0.132 4.152 9.490 0.3623 -0.0129 0.2530 +11772TIP3 H157875 0.057 4.143 9.549 -1.6764 -0.5092 -2.2452 +11772TIP3 H257876 0.107 4.221 9.429 1.7234 -0.5568 -0.9746 +11773TIP3 OH257877 4.215 1.419 8.930 -0.5144 0.3282 -0.3927 +11773TIP3 H157878 4.249 1.332 8.910 1.7890 1.2768 -0.8327 +11773TIP3 H257879 4.162 1.406 9.009 0.5908 -1.2993 0.1257 +11774TIP3 OH257880 7.529 6.926 0.960 0.5204 0.2610 0.8571 +11774TIP3 H157881 7.490 6.852 1.007 1.3879 0.0708 1.3087 +11774TIP3 H257882 7.495 6.920 0.871 -1.3622 0.7653 1.4896 +11775TIP3 OH257883 0.364 6.593 1.011 -0.2546 -0.3877 -0.1967 +11775TIP3 H157884 0.290 6.653 1.017 -0.0972 -0.2142 0.0318 +11775TIP3 H257885 0.432 6.643 0.967 0.3556 0.0915 1.2039 +11776TIP3 OH257886 4.901 2.915 0.663 0.0685 0.0876 0.4919 +11776TIP3 H157887 4.977 2.891 0.610 -0.5888 -1.0356 0.0206 +11776TIP3 H257888 4.876 2.834 0.707 1.3200 1.2292 3.5284 +11777TIP3 OH257889 1.468 3.427 8.058 -0.1998 -0.4587 0.1156 +11777TIP3 H157890 1.409 3.480 8.110 -0.7709 -1.8467 0.9486 +11777TIP3 H257891 1.545 3.414 8.114 1.0596 1.5374 -1.0497 +11778TIP3 OH257892 6.665 1.085 0.535 -0.4058 0.0004 0.1526 +11778TIP3 H157893 6.702 1.058 0.620 -0.2211 0.8032 0.3310 +11778TIP3 H257894 6.597 1.148 0.557 0.4529 1.1395 -0.3336 +11779TIP3 OH257895 6.635 2.786 8.495 0.1510 0.2750 0.4048 +11779TIP3 H157896 6.650 2.691 8.500 -0.1816 0.1215 -1.0770 +11779TIP3 H257897 6.722 2.824 8.509 1.0007 -0.4087 -2.2994 +11780TIP3 OH257898 6.548 3.970 9.296 -0.2216 0.6211 0.1710 +11780TIP3 H157899 6.536 3.994 9.388 -1.3204 -1.4436 0.6406 +11780TIP3 H257900 6.519 4.047 9.247 0.3329 1.7347 1.5371 +11781TIP3 OH257901 2.754 4.954 1.520 -0.0799 -0.8100 0.5505 +11781TIP3 H157902 2.756 4.895 1.596 2.8939 1.4467 2.4602 +11781TIP3 H257903 2.732 5.040 1.557 0.9390 0.2664 -1.2319 +11782TIP3 OH257904 3.205 0.973 8.073 -0.2922 -0.2457 -0.4237 +11782TIP3 H157905 3.247 1.001 8.154 0.0834 -0.8008 -0.4180 +11782TIP3 H257906 3.270 0.917 8.030 -1.0500 -1.1879 -0.3831 +11783TIP3 OH257907 6.187 7.437 7.049 -0.3673 -0.2418 -0.8011 +11783TIP3 H157908 6.228 7.388 6.978 1.0181 -0.5988 0.1858 +11783TIP3 H257909 6.261 7.478 7.095 -1.2718 0.4471 0.0841 +11784TIP3 OH257910 3.180 5.835 8.368 -0.5115 -0.1481 -0.0851 +11784TIP3 H157911 3.127 5.835 8.288 -1.5911 -1.7085 0.5705 +11784TIP3 H257912 3.211 5.925 8.377 -2.5269 0.6882 -0.8630 +11785TIP3 OH257913 6.835 5.964 7.377 0.3235 0.4842 0.1568 +11785TIP3 H157914 6.908 5.908 7.403 0.0046 -0.7541 -1.4797 +11785TIP3 H257915 6.859 5.997 7.291 0.2347 2.4683 0.8260 +11786TIP3 OH257916 7.389 2.494 0.141 -0.3222 0.4420 -0.2817 +11786TIP3 H157917 7.361 2.580 0.112 -0.4513 1.1149 1.6915 +11786TIP3 H257918 7.341 2.479 0.222 1.4683 -0.4102 0.6907 +11787TIP3 OH257919 0.364 0.949 1.155 -0.5840 -0.0237 0.0866 +11787TIP3 H157920 0.293 0.969 1.215 0.1510 -0.0809 0.9895 +11787TIP3 H257921 0.363 0.854 1.145 0.3256 -0.1864 1.3334 +11788TIP3 OH257922 5.079 0.525 8.484 0.1867 0.2184 -0.0069 +11788TIP3 H157923 5.115 0.613 8.490 -1.9773 1.3039 -1.5092 +11788TIP3 H257924 5.023 0.517 8.561 -0.4896 0.6124 -0.4498 +11789TIP3 OH257925 2.573 3.543 0.201 -0.5349 -0.4941 -0.0288 +11789TIP3 H157926 2.504 3.579 0.257 0.0023 -0.5577 0.6790 +11789TIP3 H257927 2.631 3.497 0.261 -0.0459 -0.7093 -0.6630 +11790TIP3 OH257928 0.578 5.307 1.979 -0.0377 -0.3707 0.4335 +11790TIP3 H157929 0.519 5.248 2.027 1.1506 -1.8116 0.1796 +11790TIP3 H257930 0.563 5.393 2.019 -0.2395 -1.2206 2.3221 +11791TIP3 OH257931 0.853 6.008 9.675 0.0852 0.8102 -0.2801 +11791TIP3 H157932 0.877 6.087 9.626 -0.6781 1.1863 -0.0564 +11791TIP3 H257933 0.927 5.993 9.734 1.9147 -0.6982 -2.7259 +11792TIP3 OH257934 5.100 2.349 7.520 -0.1940 -0.3999 -0.5193 +11792TIP3 H157935 5.101 2.306 7.606 -1.3555 -0.8526 -0.7186 +11792TIP3 H257936 5.182 2.398 7.517 -0.5576 0.3973 1.2512 +11793TIP3 OH257937 4.587 7.020 0.054 0.3480 0.5383 0.0438 +11793TIP3 H157938 4.531 7.020 0.131 1.4835 1.1445 0.8960 +11793TIP3 H257939 4.585 7.110 0.023 0.7846 0.5434 0.0279 +11794TIP3 OH257940 0.272 2.782 2.497 -0.0317 -0.0247 0.2223 +11794TIP3 H157941 0.251 2.841 2.570 -0.0096 -2.0162 1.9263 +11794TIP3 H257942 0.366 2.796 2.482 -0.2658 1.1916 -0.1950 +11795TIP3 OH257943 1.806 2.959 0.200 -0.0220 -0.5476 0.0868 +11795TIP3 H157944 1.859 2.951 0.120 1.5557 -0.7821 1.1146 +11795TIP3 H257945 1.859 3.013 0.258 0.0415 -2.4771 1.9255 +11796TIP3 OH257946 6.060 6.503 8.175 -0.2446 -0.0773 0.2236 +11796TIP3 H157947 6.046 6.475 8.085 0.8595 -0.9298 0.2894 +11796TIP3 H257948 6.048 6.598 8.173 -1.2763 -0.2028 -0.5869 +11797TIP3 OH257949 5.825 2.666 7.699 -0.2142 0.3257 0.1324 +11797TIP3 H157950 5.863 2.585 7.663 0.4847 0.8583 -0.3403 +11797TIP3 H257951 5.841 2.660 7.793 -0.0401 -0.0110 0.0842 +11798TIP3 OH257952 2.149 0.308 0.229 0.4260 -0.0198 0.0321 +11798TIP3 H157953 2.103 0.285 0.148 2.6780 1.5185 -1.7763 +11798TIP3 H257954 2.099 0.381 0.265 -0.0461 -0.0943 -0.4535 +11799TIP3 OH257955 5.812 5.720 1.829 -0.4973 -0.0962 0.8470 +11799TIP3 H157956 5.803 5.693 1.920 0.2899 -0.8184 0.7311 +11799TIP3 H257957 5.749 5.791 1.818 -0.0319 0.5530 2.1611 +11800TIP3 OH257958 6.575 1.711 7.805 -0.5535 -0.2227 0.1098 +11800TIP3 H157959 6.639 1.658 7.757 1.5486 1.3505 0.9844 +11800TIP3 H257960 6.554 1.784 7.746 -0.0375 0.2734 0.5216 +11801TIP3 OH257961 7.424 4.849 1.299 0.2433 -0.7058 -0.0902 +11801TIP3 H157962 7.459 4.937 1.299 -1.7357 0.1420 -0.1943 +11801TIP3 H257963 7.349 4.853 1.359 -2.3766 -1.1811 -3.0365 +11802TIP3 OH257964 1.922 1.376 0.530 0.3153 -0.7014 -0.2570 +11802TIP3 H157965 1.885 1.356 0.444 -0.8542 0.8819 -0.1604 +11802TIP3 H257966 1.850 1.362 0.591 0.9597 -1.1836 0.4217 +11803TIP3 OH257967 2.562 1.347 7.229 0.1590 -0.1185 0.1304 +11803TIP3 H157968 2.572 1.271 7.171 0.6541 -0.9893 1.3249 +11803TIP3 H257969 2.563 1.423 7.169 -1.6131 -1.0766 -1.2262 +11804TIP3 OH257970 2.503 3.525 2.852 -0.2879 0.3306 0.9051 +11804TIP3 H157971 2.544 3.479 2.925 0.2541 1.0721 1.0816 +11804TIP3 H257972 2.560 3.507 2.777 0.5273 1.5707 1.2057 +11805TIP3 OH257973 1.394 5.425 8.806 0.1742 0.0538 -0.0244 +11805TIP3 H157974 1.382 5.520 8.805 0.6804 0.1148 -0.8827 +11805TIP3 H257975 1.308 5.391 8.783 -0.3106 0.2512 1.3665 +11806TIP3 OH257976 2.852 1.655 9.214 -0.3976 -0.4504 0.3795 +11806TIP3 H157977 2.781 1.658 9.150 -0.7479 0.5706 0.7995 +11806TIP3 H257978 2.893 1.569 9.201 -3.1674 -2.0987 1.6668 +11807TIP3 OH257979 5.463 4.404 1.542 0.4254 0.2021 0.2027 +11807TIP3 H157980 5.458 4.432 1.633 -1.1323 0.3305 0.0992 +11807TIP3 H257981 5.424 4.317 1.541 -0.0949 0.4328 -0.4269 +11808TIP3 OH257982 7.466 2.865 9.359 -0.5555 -0.7018 0.2845 +11808TIP3 H157983 7.376 2.850 9.331 -0.1381 -1.5366 -0.6997 +11808TIP3 H257984 7.518 2.809 9.301 0.5128 -0.9959 1.4856 +11809TIP3 OH257985 6.867 1.679 7.890 0.5351 0.4674 0.2845 +11809TIP3 H157986 6.902 1.621 7.822 0.7057 -1.2668 1.7686 +11809TIP3 H257987 6.804 1.734 7.844 0.2650 -0.9877 -1.1882 +11810TIP3 OH257988 0.938 4.642 8.837 -0.4646 0.2163 -0.5059 +11810TIP3 H157989 0.883 4.715 8.808 -1.5447 -0.9435 -1.4476 +11810TIP3 H257990 1.006 4.635 8.770 -1.1040 -0.4433 -1.0910 +11811TIP3 OH257991 5.916 0.363 7.202 0.0746 -0.3261 0.4092 +11811TIP3 H157992 5.998 0.350 7.250 0.6171 0.2328 -0.3540 +11811TIP3 H257993 5.852 0.385 7.270 0.7978 0.3012 0.9058 +11812TIP3 OH257994 1.766 7.444 9.082 0.1738 -0.0949 0.0448 +11812TIP3 H157995 1.841 7.432 9.141 -0.5472 1.1246 1.2617 +11812TIP3 H257996 1.722 7.522 9.115 0.6850 1.7092 -3.1465 +11813TIP3 OH257997 1.773 5.641 1.247 -0.3782 -0.3640 0.0750 +11813TIP3 H157998 1.750 5.710 1.184 -0.8507 -1.5402 -1.0850 +11813TIP3 H257999 1.863 5.661 1.272 0.5117 -0.8723 -2.4330 +11814TIP3 OH258000 0.954 3.895 0.906 -0.1701 0.5243 -0.1352 +11814TIP3 H158001 1.049 3.904 0.896 -0.2088 1.4179 0.2109 +11814TIP3 H258002 0.936 3.929 0.993 -1.2280 3.8043 -1.4795 +11815TIP3 OH258003 2.918 4.595 1.419 -0.1024 0.5058 -0.4052 +11815TIP3 H158004 2.933 4.680 1.376 0.1046 -0.3616 -2.1410 +11815TIP3 H258005 2.829 4.570 1.393 0.3365 -0.4281 -1.0889 +11816TIP3 OH258006 4.784 3.638 7.507 0.6835 0.2533 0.4482 +11816TIP3 H158007 4.775 3.688 7.426 -1.1060 3.5608 2.5019 +11816TIP3 H258008 4.848 3.687 7.559 -1.2318 0.6079 2.6101 +11817TIP3 OH258009 0.767 5.679 7.084 -0.2522 0.2162 -0.1089 +11817TIP3 H158010 0.693 5.627 7.054 0.9914 -1.3917 -0.5371 +11817TIP3 H258011 0.737 5.770 7.075 -2.8409 -0.3626 1.6100 +11818TIP3 OH258012 6.990 2.968 1.294 -0.3465 0.0342 -0.5265 +11818TIP3 H158013 6.974 2.911 1.369 0.4664 0.7463 0.2099 +11818TIP3 H258014 6.925 2.941 1.229 0.4332 -2.1876 -0.4643 +11819TIP3 OH258015 3.032 0.927 0.946 -0.8963 -0.6978 -0.1546 +11819TIP3 H158016 2.965 0.892 1.005 1.2582 0.5753 3.3800 +11819TIP3 H258017 3.002 1.014 0.923 -2.0713 -1.4490 -1.6080 +11820TIP3 OH258018 7.160 5.279 0.884 0.0398 0.3582 -0.0381 +11820TIP3 H158019 7.078 5.310 0.845 0.5048 1.3857 -0.2296 +11820TIP3 H258020 7.164 5.323 0.969 1.1816 1.6330 -0.7160 +11821TIP3 OH258021 3.470 1.936 0.487 0.7389 0.3948 0.1264 +11821TIP3 H158022 3.519 1.991 0.548 2.0306 -0.2411 -0.2896 +11821TIP3 H258023 3.527 1.929 0.410 -0.2695 0.0908 -0.6150 +11822TIP3 OH258024 7.153 1.042 9.417 -0.7805 0.1764 0.5176 +11822TIP3 H158025 7.111 1.119 9.454 -1.5838 0.5782 -1.1232 +11822TIP3 H258026 7.170 1.065 9.325 -1.1757 -1.6185 -0.0572 +11823TIP3 OH258027 7.525 4.874 3.769 -0.4534 -0.4238 0.1994 +11823TIP3 H158028 7.600 4.915 3.727 -0.7194 -0.2922 -0.1527 +11823TIP3 H258029 7.529 4.782 3.744 -1.0175 -0.2092 -0.7243 +11824TIP3 OH258030 4.894 1.555 0.395 -0.1912 -0.1080 0.0817 +11824TIP3 H158031 4.920 1.647 0.393 -1.0801 0.1874 1.1769 +11824TIP3 H258032 4.803 1.556 0.426 0.4437 -1.4654 2.2261 +11825TIP3 OH258033 0.151 3.436 8.104 -0.4109 0.3143 -0.2744 +11825TIP3 H158034 0.177 3.381 8.179 -0.9373 -1.6614 -1.4660 +11825TIP3 H258035 0.062 3.464 8.126 -1.6305 -2.4634 -1.2328 +11826TIP3 OH258036 1.551 0.171 1.499 0.2262 -0.1969 -0.1752 +11826TIP3 H158037 1.520 0.110 1.432 0.8961 0.3366 -0.9934 +11826TIP3 H258038 1.629 0.129 1.535 0.5927 0.0973 -0.6227 +11827TIP3 OH258039 2.847 4.980 9.964 0.4036 0.1612 0.2197 +11827TIP3 H158040 2.789 4.953 10.035 1.4233 0.7384 1.2997 +11827TIP3 H258041 2.924 4.924 9.973 0.4181 0.0220 -0.6360 +11828TIP3 OH258042 1.599 6.467 0.272 0.6300 -0.6055 0.3117 +11828TIP3 H158043 1.578 6.416 0.351 -0.1170 -0.7950 -0.0037 +11828TIP3 H258044 1.616 6.555 0.305 -0.3439 -0.5255 0.6144 +11829TIP3 OH258045 2.471 3.599 9.610 -0.1842 0.3114 0.0045 +11829TIP3 H158046 2.470 3.558 9.696 0.7621 -0.4572 -0.3275 +11829TIP3 H258047 2.559 3.638 9.603 -0.8655 1.9484 0.0890 +11830TIP3 OH258048 7.426 1.188 7.718 -0.1899 0.4583 -0.3195 +11830TIP3 H158049 7.414 1.093 7.717 0.9908 0.2091 1.9682 +11830TIP3 H258050 7.520 1.201 7.705 -0.3648 1.3210 -0.7735 +11831TIP3 OH258051 1.411 2.305 3.216 0.0496 0.0318 0.6457 +11831TIP3 H158052 1.493 2.263 3.242 -0.1510 -0.5455 0.3551 +11831TIP3 H258053 1.343 2.241 3.237 -0.2082 -0.0377 -0.3474 +11832TIP3 OH258054 3.941 1.499 1.035 -0.2386 0.6646 -0.2703 +11832TIP3 H158055 3.995 1.450 1.098 0.8091 1.7174 -0.3202 +11832TIP3 H258056 3.889 1.558 1.089 -1.0947 -0.0704 -0.2538 +11833TIP3 OH258057 1.136 6.277 9.343 0.0729 -0.1668 0.6112 +11833TIP3 H158058 1.137 6.313 9.254 1.9871 -1.9972 -0.1905 +11833TIP3 H258059 1.173 6.346 9.397 0.2130 0.4521 -0.2472 +11834TIP3 OH258060 0.380 5.156 1.698 -0.1552 -0.5800 0.2915 +11834TIP3 H158061 0.380 5.111 1.783 0.7491 0.1246 0.6826 +11834TIP3 H258062 0.366 5.086 1.634 0.3937 -1.3060 0.9483 +11835TIP3 OH258063 1.650 5.301 2.300 -0.0517 0.3447 -0.3946 +11835TIP3 H158064 1.721 5.268 2.355 -0.4687 0.3521 0.1598 +11835TIP3 H258065 1.616 5.377 2.348 -0.2108 0.5542 -0.8292 +11836TIP3 OH258066 6.762 2.874 2.141 -0.5883 -0.2750 0.3713 +11836TIP3 H158067 6.822 2.929 2.193 2.0437 -1.2456 -1.4683 +11836TIP3 H258068 6.784 2.785 2.165 -4.5232 -0.8191 2.9854 +11837TIP3 OH258069 7.313 0.111 8.583 -0.3737 -0.2083 0.0971 +11837TIP3 H158070 7.312 0.150 8.495 -2.1952 -2.3308 -0.9437 +11837TIP3 H258071 7.360 0.028 8.572 -0.6754 -0.5234 1.0891 +11838TIP3 OH258072 2.244 0.589 9.239 0.1705 0.0831 0.1767 +11838TIP3 H158073 2.232 0.572 9.146 -2.2086 -0.9468 0.5878 +11838TIP3 H258074 2.271 0.504 9.275 -1.9236 -0.3733 0.8058 +11839TIP3 OH258075 2.106 6.731 1.660 -0.1419 0.0701 0.2413 +11839TIP3 H158076 2.064 6.790 1.722 -0.0326 -1.1738 1.5492 +11839TIP3 H258077 2.036 6.673 1.631 -0.6538 1.7855 -2.3604 +11840TIP3 OH258078 0.472 4.956 6.784 0.9454 -0.2343 0.1977 +11840TIP3 H158079 0.474 5.023 6.716 2.3934 -0.4460 -0.0180 +11840TIP3 H258080 0.488 4.874 6.737 0.1639 -0.6096 0.5775 +11841TIP3 OH258081 4.055 5.264 1.204 0.0521 0.0107 0.3676 +11841TIP3 H158082 3.963 5.256 1.180 0.4986 -0.2657 -1.4010 +11841TIP3 H258083 4.073 5.358 1.198 -0.1714 0.0981 0.9941 +11842TIP3 OH258084 5.503 4.836 9.848 0.0732 -0.6452 -0.4559 +11842TIP3 H158085 5.573 4.836 9.913 -0.1631 -0.2343 -0.1976 +11842TIP3 H258086 5.542 4.796 9.771 1.2865 1.5302 -1.0524 +11843TIP3 OH258087 2.467 3.150 8.548 -0.3867 -0.5963 -0.1456 +11843TIP3 H158088 2.460 3.087 8.476 -0.3087 -2.4869 1.3824 +11843TIP3 H258089 2.377 3.160 8.580 -0.1938 -1.3424 0.6935 +11844TIP3 OH258090 2.106 0.280 8.085 0.6137 0.0810 -0.4520 +11844TIP3 H158091 2.017 0.309 8.103 0.0898 -2.1135 0.9342 +11844TIP3 H258092 2.161 0.337 8.139 -0.2534 -0.5346 1.1455 +11845TIP3 OH258093 1.957 5.382 2.383 0.0089 0.5870 0.4395 +11845TIP3 H158094 1.901 5.460 2.375 0.7091 1.2173 1.4066 +11845TIP3 H258095 1.989 5.385 2.474 1.1854 -0.0514 0.0631 +11846TIP3 OH258096 0.372 3.693 1.826 0.6445 -0.1004 0.4382 +11846TIP3 H158097 0.357 3.762 1.890 -0.5257 -1.6839 1.9637 +11846TIP3 H258098 0.451 3.649 1.856 0.3809 -0.5342 0.5041 +11847TIP3 OH258099 1.666 5.923 9.046 0.0449 -0.0983 0.1881 +11847TIP3 H158100 1.730 5.860 9.015 0.2468 -0.0983 0.5932 +11847TIP3 H258101 1.602 5.930 8.976 0.5398 -0.0249 -0.2592 +11848TIP3 OH258102 6.157 7.443 1.998 -0.1072 0.3890 0.6136 +11848TIP3 H158103 6.237 7.478 2.037 -0.9411 0.7131 2.1414 +11848TIP3 H258104 6.138 7.365 2.050 1.6367 -2.4400 -2.6311 +11849TIP3 OH258105 6.451 3.256 3.098 -0.4353 -0.4111 -0.3214 +11849TIP3 H158106 6.392 3.318 3.140 0.0004 0.1816 -0.5725 +11849TIP3 H258107 6.439 3.174 3.147 1.0466 0.5906 1.9232 +11850TIP3 OH258108 0.226 3.552 0.652 0.2409 -0.2743 -0.1798 +11850TIP3 H158109 0.171 3.629 0.639 0.0696 -0.3279 0.2146 +11850TIP3 H258110 0.257 3.530 0.564 0.1689 0.1523 -0.3143 +11851TIP3 OH258111 2.021 4.286 9.187 -0.2476 -0.7804 -0.4458 +11851TIP3 H158112 2.060 4.372 9.199 -1.2848 -0.3398 -0.1420 +11851TIP3 H258113 1.927 4.303 9.180 -0.4550 -1.8756 -0.4776 +11852TIP3 OH258114 4.700 3.206 1.761 0.0769 0.1047 -0.3610 +11852TIP3 H158115 4.680 3.197 1.854 -1.5680 0.0911 -0.6796 +11852TIP3 H258116 4.794 3.223 1.758 0.1974 -0.1171 1.2826 +11853TIP3 OH258117 5.239 5.809 0.989 -0.1031 -0.4159 -0.1294 +11853TIP3 H158118 5.320 5.821 0.939 0.7025 -0.3868 1.1269 +11853TIP3 H258119 5.170 5.812 0.923 0.8674 0.1291 -1.1738 +11854TIP3 OH258120 2.581 7.101 1.693 0.4660 -0.2910 0.7126 +11854TIP3 H158121 2.578 7.158 1.770 -0.9856 0.1630 0.3614 +11854TIP3 H258122 2.563 7.013 1.729 3.0023 -0.6480 1.2913 +11855TIP3 OH258123 0.477 5.439 1.740 0.1968 0.1145 0.0281 +11855TIP3 H158124 0.481 5.344 1.753 0.1203 0.0740 -0.2384 +11855TIP3 H258125 0.390 5.454 1.701 0.2681 0.2756 -0.0699 +11856TIP3 OH258126 3.730 5.823 2.359 0.0933 0.5154 -0.0989 +11856TIP3 H158127 3.697 5.740 2.394 -1.4549 1.3684 0.6009 +11856TIP3 H258128 3.651 5.871 2.334 1.0163 1.3686 -1.4811 +11857TIP3 OH258129 6.535 1.170 1.748 -0.3478 -0.6783 0.1900 +11857TIP3 H158130 6.453 1.150 1.793 -0.4313 -0.6732 0.0396 +11857TIP3 H258131 6.535 1.265 1.738 0.1153 -0.5731 1.0285 +11858TIP3 OH258132 2.665 3.967 2.517 0.1678 -0.5454 0.6330 +11858TIP3 H158133 2.679 3.915 2.438 -0.1688 1.8539 -1.1005 +11858TIP3 H258134 2.749 4.009 2.534 -0.1932 0.2155 0.5808 +11859TIP3 OH258135 3.811 2.371 1.786 -0.0241 0.6655 -0.1868 +11859TIP3 H158136 3.814 2.372 1.881 1.5763 0.0757 -0.1895 +11859TIP3 H258137 3.760 2.293 1.765 2.6012 -1.3448 0.2766 +11860TIP3 OH258138 6.314 7.230 9.839 -0.2662 -0.3934 -0.2015 +11860TIP3 H158139 6.394 7.181 9.858 0.6803 1.6300 1.4393 +11860TIP3 H258140 6.345 7.312 9.801 -1.5175 0.6050 0.8500 +11861TIP3 OH258141 4.070 4.041 1.219 -1.0795 0.2375 -0.1548 +11861TIP3 H158142 4.143 4.041 1.157 -0.5840 2.8911 0.2866 +11861TIP3 H258143 4.112 4.047 1.305 -1.7833 1.1334 0.1393 +11862TIP3 OH258144 7.031 4.637 9.572 -0.9135 -0.4065 0.4135 +11862TIP3 H158145 7.054 4.605 9.485 -1.7323 1.6122 -0.6052 +11862TIP3 H258146 7.013 4.730 9.560 -4.6464 -0.7603 2.0253 +11863TIP3 OH258147 3.796 5.707 1.939 -0.6968 0.1534 0.0224 +11863TIP3 H158148 3.884 5.676 1.960 -0.3220 1.9177 1.3410 +11863TIP3 H258149 3.797 5.800 1.965 -3.1806 0.0192 0.8631 +11864TIP3 OH258150 2.497 0.724 8.539 0.2597 0.3215 0.3659 +11864TIP3 H158151 2.532 0.658 8.479 0.5930 2.2100 -1.6438 +11864TIP3 H258152 2.567 0.788 8.548 -0.3600 0.8626 1.5680 +11865TIP3 OH258153 2.079 2.168 9.395 -0.7578 0.0400 0.3369 +11865TIP3 H158154 2.103 2.259 9.411 -1.8267 0.5783 -0.9626 +11865TIP3 H258155 2.158 2.118 9.417 -0.9016 0.9927 3.4698 +11866TIP3 OH258156 0.622 4.627 2.711 0.1813 0.1824 0.1478 +11866TIP3 H158157 0.550 4.679 2.675 0.3107 0.2354 -0.0361 +11866TIP3 H258158 0.590 4.597 2.796 -0.8481 -1.5095 -0.7820 +11867TIP3 OH258159 4.101 7.246 0.733 0.1838 -0.5570 -0.4660 +11867TIP3 H158160 4.072 7.280 0.648 -0.6645 0.2067 0.1014 +11867TIP3 H258161 4.194 7.266 0.736 -0.0614 0.7345 -0.6365 +11868TIP3 OH258162 4.144 4.353 0.393 0.0413 -0.0191 -0.5679 +11868TIP3 H158163 4.210 4.398 0.339 0.1091 0.9503 0.2931 +11868TIP3 H258164 4.092 4.303 0.330 1.3753 -0.5348 -1.3090 +11869TIP3 OH258165 6.269 4.129 0.506 0.7533 -0.2827 -0.2750 +11869TIP3 H158166 6.212 4.191 0.552 -0.6422 -0.7817 -1.2854 +11869TIP3 H258167 6.357 4.165 0.518 0.1699 0.9308 0.6531 +11870TIP3 OH258168 0.457 4.659 1.750 0.2458 -0.2149 0.4833 +11870TIP3 H158169 0.455 4.732 1.812 2.4174 2.2476 -2.0610 +11870TIP3 H258170 0.401 4.687 1.678 -0.5403 -2.0597 0.3228 +11871TIP3 OH258171 1.585 2.641 8.537 0.1176 -0.0382 -0.0453 +11871TIP3 H158172 1.555 2.598 8.617 -0.3577 3.1435 1.6628 +11871TIP3 H258173 1.517 2.706 8.519 1.5574 1.1307 -1.4450 +11872TIP3 OH258174 1.275 5.122 8.760 -0.2335 0.5757 0.0210 +11872TIP3 H158175 1.274 5.033 8.796 -0.0549 0.3417 -0.5340 +11872TIP3 H258176 1.229 5.114 8.676 1.3610 0.6153 -0.9054 +11873TIP3 OH258177 4.230 5.103 8.947 -0.6523 -0.0708 -0.3467 +11873TIP3 H158178 4.171 5.102 8.872 -0.8576 0.9557 -0.2055 +11873TIP3 H258179 4.182 5.147 9.017 -0.0986 -0.1345 0.0907 +11874TIP3 OH258180 2.344 6.420 7.020 0.0268 0.4047 0.1761 +11874TIP3 H158181 2.348 6.500 6.967 -1.5115 -0.0512 -0.6785 +11874TIP3 H258182 2.366 6.350 6.959 -0.3096 0.0032 0.5167 +11875TIP3 OH258183 2.610 1.865 2.713 0.1832 0.1548 -0.1840 +11875TIP3 H158184 2.624 1.917 2.634 -0.8076 -2.3428 -2.1157 +11875TIP3 H258185 2.552 1.920 2.767 -0.9195 1.0487 -2.1673 +11876TIP3 OH258186 2.919 0.601 7.975 0.1372 0.2006 -0.1730 +11876TIP3 H158187 2.854 0.580 7.907 0.5619 1.5108 -1.0070 +11876TIP3 H258188 2.937 0.517 8.017 0.9867 -0.9590 -2.6695 +11877TIP3 OH258189 0.939 4.813 1.152 0.1238 -0.1057 -0.1542 +11877TIP3 H158190 1.003 4.874 1.115 0.4943 0.1518 0.8727 +11877TIP3 H258191 0.857 4.836 1.110 0.1002 1.6276 0.7380 +11878TIP3 OH258192 6.153 7.475 8.860 0.1427 -0.5736 0.2412 +11878TIP3 H158193 6.204 7.396 8.877 0.9206 -0.4274 -1.2104 +11878TIP3 H258194 6.205 7.545 8.899 -0.6626 -0.7622 1.7359 +11879TIP3 OH258195 1.881 2.974 2.532 0.0198 -0.2292 0.4722 +11879TIP3 H158196 1.873 2.992 2.626 4.0528 -0.1345 0.9774 +11879TIP3 H258197 1.889 2.878 2.527 0.9786 -0.1586 0.4175 +11880TIP3 OH258198 7.449 5.373 0.973 -0.4382 -0.9245 0.0195 +11880TIP3 H158199 7.392 5.298 0.952 -1.0156 -0.4957 0.0340 +11880TIP3 H258200 7.534 5.333 0.993 -0.6382 -1.5497 -0.3423 +11881TIP3 OH258201 3.799 5.004 2.934 0.3390 -0.2587 0.1313 +11881TIP3 H158202 3.863 5.059 2.887 -0.8540 0.8291 -0.2844 +11881TIP3 H258203 3.829 5.006 3.025 1.8401 -1.1665 -0.2989 +11882TIP3 OH258204 3.302 2.352 9.299 0.4851 0.6864 -0.6884 +11882TIP3 H158205 3.288 2.294 9.224 1.0979 0.1319 -0.3746 +11882TIP3 H258206 3.228 2.333 9.357 1.5638 -1.0230 0.1896 +11883TIP3 OH258207 3.077 0.459 6.446 0.1644 -0.2012 0.5074 +11883TIP3 H158208 2.990 0.425 6.466 0.5357 -0.3995 1.9348 +11883TIP3 H258209 3.137 0.399 6.490 0.9046 1.2166 1.5459 +11884TIP3 OH258210 4.440 0.008 1.332 0.4898 -0.1644 -0.4097 +11884TIP3 H158211 4.534 0.006 1.313 0.6182 -1.9648 0.1563 +11884TIP3 H258212 4.398 0.003 1.246 0.6980 4.8954 -1.0925 +11885TIP3 OH258213 4.608 6.373 1.172 0.2454 0.5516 -0.1326 +11885TIP3 H158214 4.613 6.292 1.122 0.9573 1.0346 -0.8653 +11885TIP3 H258215 4.679 6.427 1.137 -0.0044 1.3588 0.5823 +11886TIP3 OH258216 1.331 3.306 9.051 0.1798 -0.4158 -0.6879 +11886TIP3 H158217 1.361 3.256 8.975 1.4982 -0.5999 -0.0720 +11886TIP3 H258218 1.361 3.395 9.035 -1.2808 0.0046 -1.2952 +11887TIP3 OH258219 1.943 6.860 8.160 0.7246 0.0805 -0.0354 +11887TIP3 H158220 1.917 6.835 8.248 3.0275 1.3230 1.0819 +11887TIP3 H258221 1.910 6.949 8.149 -0.2451 -0.3505 -0.7714 +11888TIP3 OH258222 3.449 6.279 0.331 0.9001 0.3542 -0.0535 +11888TIP3 H158223 3.530 6.325 0.353 0.8915 0.0713 0.5873 +11888TIP3 H258224 3.466 6.188 0.357 0.7235 0.1014 -0.8030 +11889TIP3 OH258225 4.670 2.520 8.482 -0.3217 -0.4507 0.0068 +11889TIP3 H158226 4.739 2.523 8.548 0.4177 0.7367 -0.7880 +11889TIP3 H258227 4.588 2.525 8.532 0.2155 -0.1297 0.8650 +11890TIP3 OH258228 5.746 3.874 7.366 0.1862 0.4504 0.3562 +11890TIP3 H158229 5.655 3.859 7.342 0.2012 0.5774 0.2154 +11890TIP3 H258230 5.742 3.916 7.452 0.0629 1.5455 -0.1755 +11891TIP3 OH258231 3.624 3.712 8.980 -0.9889 0.0932 -0.0874 +11891TIP3 H158232 3.652 3.712 9.072 -1.1961 1.8481 0.0040 +11891TIP3 H258233 3.550 3.652 8.977 0.8128 -2.3373 0.2562 +11892TIP3 OH258234 6.047 3.706 7.199 -0.2581 -0.7247 0.1947 +11892TIP3 H158235 6.126 3.741 7.157 -0.5461 -0.9343 -0.5274 +11892TIP3 H258236 6.078 3.628 7.246 -0.1475 -1.2152 -0.6645 +11893TIP3 OH258237 2.242 5.404 8.036 -0.2623 0.0674 -0.2750 +11893TIP3 H158238 2.264 5.478 7.979 1.1162 -0.4963 -0.5191 +11893TIP3 H258239 2.212 5.336 7.977 2.1508 -0.8774 -0.4929 +11894TIP3 OH258240 7.255 5.773 9.376 0.0054 0.5790 0.1791 +11894TIP3 H158241 7.257 5.684 9.412 1.9530 0.1241 -0.9015 +11894TIP3 H258242 7.162 5.793 9.367 -0.5074 -1.6665 -0.2647 +11895TIP3 OH258243 7.160 5.382 8.884 -0.0630 -0.1332 -0.0719 +11895TIP3 H158244 7.073 5.357 8.915 1.0848 -0.9457 2.8532 +11895TIP3 H258245 7.168 5.475 8.906 0.2010 -0.3424 0.7489 +11896TIP3 OH258246 5.540 5.720 0.275 0.9115 0.3843 -0.1088 +11896TIP3 H158247 5.584 5.699 0.193 0.5661 -2.0201 0.2344 +11896TIP3 H258248 5.575 5.656 0.337 -0.5427 0.6329 1.0054 +11897TIP3 OH258249 4.292 5.363 7.919 0.2058 0.1653 0.3184 +11897TIP3 H158250 4.363 5.304 7.945 -1.1708 -1.1939 1.1719 +11897TIP3 H258251 4.236 5.310 7.862 -1.5145 0.3143 1.7670 +11898TIP3 OH258252 6.744 1.796 9.153 -0.2270 -0.4838 0.6072 +11898TIP3 H158253 6.787 1.735 9.093 -0.9047 0.2344 -0.6556 +11898TIP3 H258254 6.681 1.843 9.098 -1.6805 -0.5653 2.1282 +11899TIP3 OH258255 2.196 3.956 9.051 0.6126 -0.5768 -0.5513 +11899TIP3 H158256 2.172 4.013 9.124 -0.4871 -0.2308 -1.1542 +11899TIP3 H258257 2.275 3.996 9.014 0.9839 -0.5723 0.2479 +11900TIP3 OH258258 2.004 2.237 1.126 0.6290 0.2867 -0.3577 +11900TIP3 H158259 1.922 2.247 1.174 2.0636 -0.2787 2.3987 +11900TIP3 H258260 1.992 2.158 1.073 -1.0973 1.0658 -1.2047 +11901TIP3 OH258261 5.699 1.917 7.544 0.3590 0.6532 0.4432 +11901TIP3 H158262 5.791 1.920 7.518 0.6389 -1.2363 1.0823 +11901TIP3 H258263 5.697 1.959 7.630 0.4001 1.7454 -0.0711 +11902TIP3 OH258264 5.238 0.178 7.564 -0.1944 0.2448 -0.0588 +11902TIP3 H158265 5.153 0.222 7.577 -1.0382 -1.3982 0.2074 +11902TIP3 H258266 5.253 0.183 7.470 -1.3646 -0.7957 -0.3190 +11903TIP3 OH258267 1.284 4.283 1.048 0.7765 0.0318 -0.2808 +11903TIP3 H158268 1.206 4.253 1.096 0.3754 -1.3586 -1.7186 +11903TIP3 H258269 1.274 4.378 1.043 -0.5633 -0.0763 0.0072 +11904TIP3 OH258270 2.898 5.172 0.606 -0.5244 -0.1559 -0.1507 +11904TIP3 H158271 2.951 5.092 0.600 -0.8591 -0.3942 0.0724 +11904TIP3 H258272 2.846 5.161 0.686 -1.2582 -0.1331 -0.6150 +11905TIP3 OH258273 0.891 0.572 7.944 -0.5826 -0.0055 0.4211 +11905TIP3 H158274 0.919 0.540 7.858 -0.9867 -1.5438 0.8269 +11905TIP3 H258275 0.820 0.634 7.924 -1.5831 -1.3277 -0.3496 +11906TIP3 OH258276 6.453 1.366 3.365 -0.2247 0.2426 -0.2613 +11906TIP3 H158277 6.379 1.308 3.349 -1.9011 2.8284 -2.9163 +11906TIP3 H258278 6.528 1.320 3.329 -1.0628 -1.2102 -0.2026 +11907TIP3 OH258279 3.592 0.951 8.172 0.4579 -0.0362 -0.0196 +11907TIP3 H158280 3.530 0.878 8.176 0.2696 0.1700 1.2762 +11907TIP3 H258281 3.542 1.026 8.205 1.0772 0.3702 0.0035 +11908TIP3 OH258282 0.794 1.580 7.534 0.2476 0.0591 0.9200 +11908TIP3 H158283 0.774 1.515 7.602 -2.1402 -1.5369 -1.1554 +11908TIP3 H258284 0.843 1.531 7.468 2.7145 1.6406 1.4157 +11909TIP3 OH258285 0.347 4.735 9.602 -0.4854 -0.2662 0.1065 +11909TIP3 H158286 0.432 4.695 9.581 -0.7285 -0.4063 -0.6273 +11909TIP3 H258287 0.355 4.824 9.568 -0.6403 -0.2855 0.0219 +11910TIP3 OH258288 6.345 7.349 2.909 -0.1938 0.4478 -0.0490 +11910TIP3 H158289 6.383 7.406 2.843 -1.4418 1.1135 -0.2287 +11910TIP3 H258290 6.270 7.398 2.943 0.6172 0.2810 2.1345 +11911TIP3 OH258291 6.737 2.350 0.262 -0.3519 0.5521 0.1720 +11911TIP3 H158292 6.692 2.307 0.189 -0.2775 0.9953 -0.1365 +11911TIP3 H258293 6.670 2.406 0.301 0.2842 2.4352 -1.2511 +11912TIP3 OH258294 1.099 0.030 1.126 0.2728 0.6451 0.2815 +11912TIP3 H158295 1.021 -0.021 1.104 -0.6985 2.0358 0.3427 +11912TIP3 H258296 1.150 0.032 1.045 1.0748 -1.5895 0.6547 +11913TIP3 OH258297 6.367 6.442 2.831 -0.0009 0.4481 -0.4283 +11913TIP3 H158298 6.433 6.502 2.867 -0.0210 0.1833 0.0639 +11913TIP3 H258299 6.353 6.473 2.742 0.1270 1.0611 -0.2434 +11914TIP3 OH258300 1.364 5.046 9.384 0.3082 -0.3248 -0.3591 +11914TIP3 H158301 1.456 5.075 9.387 -0.2271 1.4976 0.2691 +11914TIP3 H258302 1.317 5.122 9.349 -0.8718 -1.5329 -1.4554 +11915TIP3 OH258303 3.895 2.272 6.219 -0.2939 0.2543 0.2239 +11915TIP3 H158304 3.986 2.268 6.189 -0.8995 0.1534 -1.7373 +11915TIP3 H258305 3.859 2.185 6.199 -0.4805 -0.2045 2.2975 +11916TIP3 OH258306 2.477 2.763 1.746 -0.5655 -0.0877 -0.5436 +11916TIP3 H158307 2.456 2.851 1.778 0.8716 -0.4851 1.7216 +11916TIP3 H258308 2.392 2.721 1.735 -1.2176 0.7302 1.0219 +11917TIP3 OH258309 5.064 2.039 9.955 -0.3388 -0.6073 -0.1145 +11917TIP3 H158310 5.134 2.094 9.990 0.3019 -1.1352 -0.5430 +11917TIP3 H258311 5.109 1.971 9.905 -0.9819 -2.6088 1.8439 +11918TIP3 OH258312 7.140 1.725 0.996 -0.6714 -0.0852 -0.1199 +11918TIP3 H158313 7.118 1.818 1.004 0.0272 0.2378 -1.6971 +11918TIP3 H258314 7.227 1.724 0.956 -1.2752 -1.4348 -1.4889 +11919TIP3 OH258315 0.468 6.228 9.687 -0.2711 -0.1232 0.3524 +11919TIP3 H158316 0.438 6.152 9.637 0.9179 -0.2905 -0.1418 +11919TIP3 H258317 0.417 6.301 9.654 -2.6785 -0.9415 2.0120 +11920TIP3 OH258318 7.295 4.655 2.308 -0.0385 0.2879 0.0725 +11920TIP3 H158319 7.207 4.652 2.270 -0.5558 0.7292 1.1949 +11920TIP3 H258320 7.316 4.748 2.314 0.6422 0.1747 -0.4844 +11921TIP3 OH258321 5.319 7.298 8.284 -0.0180 -0.3784 0.3535 +11921TIP3 H158322 5.300 7.266 8.195 -0.9432 -0.5641 0.6055 +11921TIP3 H258323 5.364 7.381 8.271 0.9980 -0.9994 -0.3008 +11922TIP3 OH258324 6.054 1.536 8.548 -0.0558 -0.5235 0.1280 +11922TIP3 H158325 6.022 1.452 8.515 0.6895 0.2640 -2.9422 +11922TIP3 H258326 6.087 1.581 8.470 1.2211 1.9004 1.9323 +11923TIP3 OH258327 1.230 4.742 2.315 -0.3533 0.8821 0.1241 +11923TIP3 H158328 1.262 4.830 2.297 0.1804 0.7227 0.2850 +11923TIP3 H258329 1.249 4.727 2.407 1.3574 -0.1230 -0.3455 +11924TIP3 OH258330 6.983 0.052 1.810 -0.2571 -0.6722 0.1671 +11924TIP3 H158331 7.048 0.116 1.780 -0.9094 0.3413 0.8588 +11924TIP3 H258332 6.905 0.070 1.758 -0.6455 -0.4659 0.8075 +11925TIP3 OH258333 4.688 5.932 7.191 -0.2794 -0.6105 0.5135 +11925TIP3 H158334 4.783 5.919 7.185 -0.1268 -0.2955 1.9316 +11925TIP3 H258335 4.653 5.891 7.111 1.0446 -0.6807 -0.0551 +11926TIP3 OH258336 0.604 0.155 8.397 0.1958 0.5268 -0.0292 +11926TIP3 H158337 0.549 0.102 8.339 1.5354 2.1459 -3.0133 +11926TIP3 H258338 0.693 0.139 8.365 1.0610 1.2329 1.8936 +11927TIP3 OH258339 5.159 6.791 9.088 0.1351 -0.2847 -0.0005 +11927TIP3 H158340 5.234 6.732 9.086 1.7379 1.6225 0.6016 +11927TIP3 H258341 5.166 6.841 9.007 -0.1722 0.2606 0.3068 +11928TIP3 OH258342 2.657 6.988 6.999 -0.1893 0.5984 -1.0983 +11928TIP3 H158343 2.576 6.937 6.993 0.7304 -0.8136 -2.2862 +11928TIP3 H258344 2.629 7.079 6.993 -1.6836 0.1391 -1.4316 +11929TIP3 OH258345 1.410 6.448 2.833 -0.4120 -0.4330 0.7865 +11929TIP3 H158346 1.497 6.459 2.794 -0.1501 1.4768 1.7476 +11929TIP3 H258347 1.349 6.478 2.766 -0.2098 -0.3251 0.6525 +11930TIP3 OH258348 6.631 5.510 9.646 0.0946 0.6391 0.6838 +11930TIP3 H158349 6.663 5.453 9.576 -0.2858 0.4897 0.6269 +11930TIP3 H258350 6.637 5.598 9.610 -1.6707 0.4490 -0.1889 +11931TIP3 OH258351 1.809 1.352 7.174 0.2614 -0.0341 0.7736 +11931TIP3 H158352 1.897 1.336 7.208 0.3812 -0.5311 0.2469 +11931TIP3 H258353 1.816 1.335 7.080 -0.4461 -0.3051 0.7644 +11932TIP3 OH258354 0.640 0.621 10.093 0.1163 0.4710 -0.5207 +11932TIP3 H158355 0.550 0.609 10.060 0.4530 -1.0215 -0.9619 +11932TIP3 H258356 0.694 0.568 10.034 1.3218 1.5045 -0.3756 +11933TIP3 OH258357 6.577 4.054 0.035 -0.0009 0.0828 0.2298 +11933TIP3 H158358 6.534 4.127 0.080 3.4528 2.6104 -0.1586 +11933TIP3 H258359 6.523 4.038 -0.042 -1.4613 1.4548 0.9136 +11934TIP3 OH258360 3.836 3.304 0.458 0.3641 -0.1547 0.0647 +11934TIP3 H158361 3.903 3.347 0.512 0.7737 -0.5604 -0.1077 +11934TIP3 H258362 3.756 3.353 0.475 0.8125 0.6656 -0.1136 +11935TIP3 OH258363 6.761 6.444 2.254 0.0448 -0.0072 -0.6141 +11935TIP3 H158364 6.699 6.465 2.324 1.3662 1.2002 0.2369 +11935TIP3 H258365 6.731 6.495 2.179 -1.8387 -1.8934 -1.2633 +11936TIP3 OH258366 0.859 6.964 9.811 -0.1260 -0.1838 -0.2657 +11936TIP3 H158367 0.931 6.954 9.749 1.0407 4.0405 0.0826 +11936TIP3 H258368 0.785 6.994 9.758 -0.4983 -0.8700 -0.1426 +11937TIP3 OH258369 1.294 0.937 10.023 -0.0278 -0.4868 0.0680 +11937TIP3 H158370 1.215 0.981 10.054 -0.0965 -0.1620 -0.5620 +11937TIP3 H258371 1.322 0.882 10.097 -0.4850 -0.1236 0.5114 +11938TIP3 OH258372 6.783 2.315 2.936 -0.3149 0.2339 -0.4359 +11938TIP3 H158373 6.694 2.290 2.960 -0.5228 0.9156 -0.4634 +11938TIP3 H258374 6.838 2.282 3.007 -0.2863 -2.1725 -1.4812 +11939TIP3 OH258375 2.446 2.601 2.587 0.3055 0.4176 0.1297 +11939TIP3 H158376 2.531 2.583 2.625 0.3875 -1.4673 -0.8469 +11939TIP3 H258377 2.385 2.599 2.661 0.8988 0.2283 0.6201 +11940TIP3 OH258378 0.563 3.349 2.650 -0.5779 -0.8885 0.0356 +11940TIP3 H158379 0.505 3.277 2.627 2.6123 -2.7453 -3.0294 +11940TIP3 H258380 0.631 3.309 2.703 -1.0786 0.9315 2.2121 +11941TIP3 OH258381 5.364 6.407 0.109 0.4168 -0.1576 0.1896 +11941TIP3 H158382 5.284 6.448 0.142 0.3626 0.8862 -1.1620 +11941TIP3 H258383 5.360 6.317 0.143 -0.8432 0.1410 0.9205 +11942TIP3 OH258384 2.856 5.320 9.134 0.4844 0.3739 -0.1840 +11942TIP3 H158385 2.855 5.408 9.172 1.8217 0.1924 0.3119 +11942TIP3 H258386 2.882 5.263 9.207 -1.0065 -0.5434 -0.3222 +11943TIP3 OH258387 7.206 6.746 9.927 -0.4300 0.3191 -0.1082 +11943TIP3 H158388 7.165 6.725 10.011 0.3973 0.9847 0.4775 +11943TIP3 H258389 7.136 6.733 9.863 -0.8178 -1.1084 0.5633 +11944TIP3 OH258390 2.006 1.672 0.445 0.1312 0.0977 -0.0041 +11944TIP3 H158391 2.006 1.590 0.493 0.4835 -0.6747 -1.2729 +11944TIP3 H258392 1.914 1.684 0.418 0.5646 -1.6303 -2.6012 +11945TIP3 OH258393 2.569 5.335 1.433 -0.1439 0.3069 -0.2441 +11945TIP3 H158394 2.491 5.289 1.464 -0.3156 1.3747 0.9759 +11945TIP3 H258395 2.539 5.383 1.356 -0.3595 -0.2924 -0.5438 +11946TIP3 OH258396 0.603 7.364 2.433 -0.1228 0.2824 -0.2304 +11946TIP3 H158397 0.622 7.309 2.509 0.9866 0.9203 -0.0242 +11946TIP3 H258398 0.676 7.426 2.429 -1.1613 1.5358 -0.6406 +11947TIP3 OH258399 5.353 1.571 7.880 0.1246 0.5935 -0.5574 +11947TIP3 H158400 5.300 1.632 7.828 -0.0154 0.7459 -0.2389 +11947TIP3 H258401 5.427 1.624 7.910 -0.8808 1.1034 1.1775 +11948TIP3 OH258402 1.370 7.285 8.946 -0.1368 0.1085 -0.2053 +11948TIP3 H158403 1.351 7.263 8.854 -0.2529 -1.8393 0.2419 +11948TIP3 H258404 1.456 7.327 8.943 0.7637 -1.6488 -1.0580 +11949TIP3 OH258405 1.732 2.442 9.077 0.6444 0.8395 -0.3392 +11949TIP3 H158406 1.827 2.456 9.085 0.8154 0.2398 -1.1506 +11949TIP3 H258407 1.724 2.350 9.052 -0.2326 0.5177 1.0406 +11950TIP3 OH258408 6.292 2.630 8.261 -0.4459 0.4366 -0.3011 +11950TIP3 H158409 6.338 2.709 8.288 -0.9557 1.2468 -1.7067 +11950TIP3 H258410 6.308 2.568 8.332 1.3299 1.2509 0.0782 +11951TIP3 OH258411 6.446 6.466 2.040 -0.4134 -0.0168 -0.1517 +11951TIP3 H158412 6.440 6.513 2.123 -1.0298 0.9451 -0.7121 +11951TIP3 H258413 6.451 6.536 1.974 -0.6874 -0.7570 -0.9700 +11952TIP3 OH258414 0.985 2.089 9.574 -0.1106 -0.2741 -0.4287 +11952TIP3 H158415 1.063 2.061 9.622 -0.9625 0.2421 1.3248 +11952TIP3 H258416 1.013 2.167 9.525 0.1221 0.8177 1.3726 +11953TIP3 OH258417 4.776 6.155 1.030 -0.0982 -0.4995 -0.2041 +11953TIP3 H158418 4.838 6.085 1.050 -0.5587 -0.6226 0.8545 +11953TIP3 H258419 4.786 6.170 0.936 1.3662 -0.6656 -0.0951 +11954TIP3 OH258420 5.289 6.298 3.002 0.4009 0.4656 -0.2829 +11954TIP3 H158421 5.287 6.202 3.002 -0.6054 0.4152 2.3441 +11954TIP3 H258422 5.380 6.320 2.983 0.7769 -1.0411 -0.3304 +11955TIP3 OH258423 6.053 2.275 7.864 -0.1058 -0.1319 0.0297 +11955TIP3 H158424 6.035 2.203 7.803 -0.5554 1.1711 -1.4485 +11955TIP3 H258425 6.085 2.346 7.808 2.2430 0.2047 1.6751 +11956TIP3 OH258426 3.053 4.461 1.167 0.0891 0.3402 0.4179 +11956TIP3 H158427 3.026 4.546 1.131 -2.3884 -1.1565 -1.6204 +11956TIP3 H258428 2.971 4.416 1.186 1.1688 -2.5845 -1.1570 +11957TIP3 OH258429 1.292 0.994 0.839 -0.6788 0.2848 -0.1904 +11957TIP3 H158430 1.305 0.940 0.762 1.6405 -0.0439 0.3503 +11957TIP3 H258431 1.355 0.961 0.903 -0.8938 2.0328 1.0182 +11958TIP3 OH258432 7.182 3.165 8.278 -0.2209 -0.2106 0.0175 +11958TIP3 H158433 7.234 3.237 8.314 0.2429 -0.3582 -0.3523 +11958TIP3 H258434 7.091 3.191 8.295 -0.0788 0.6785 -0.5181 +11959TIP3 OH258435 1.517 5.316 6.427 0.5783 -0.5290 0.5531 +11959TIP3 H158436 1.453 5.286 6.363 1.9686 1.1286 -1.7535 +11959TIP3 H258437 1.565 5.237 6.452 0.3635 -1.1459 -0.8931 +11960TIP3 OH258438 0.732 3.237 8.761 -0.6636 -0.6187 -0.0117 +11960TIP3 H158439 0.704 3.145 8.768 -1.8432 -0.2641 0.1682 +11960TIP3 H258440 0.657 3.287 8.793 -0.0358 0.4171 -0.1217 +11961TIP3 OH258441 4.332 0.037 1.575 0.0676 -0.4983 -0.1807 +11961TIP3 H158442 4.239 0.020 1.564 0.2253 -1.2365 -0.4101 +11961TIP3 H258443 4.369 0.025 1.488 0.1715 1.1931 -0.3928 +11962TIP3 OH258444 4.026 7.321 7.252 -0.1110 0.2044 0.1187 +11962TIP3 H158445 4.102 7.292 7.202 -0.4360 0.8255 -0.7677 +11962TIP3 H258446 4.018 7.258 7.324 0.3535 -0.7161 -0.6256 +11963TIP3 OH258447 0.551 1.462 8.606 0.3514 0.1079 -0.1825 +11963TIP3 H158448 0.543 1.555 8.585 0.4732 -0.3203 -2.3951 +11963TIP3 H258449 0.529 1.417 8.524 -0.8078 -1.8719 1.1264 +11964TIP3 OH258450 0.422 5.098 2.384 0.5776 0.3048 -0.3379 +11964TIP3 H158451 0.458 5.051 2.459 1.0981 -0.4716 -1.0593 +11964TIP3 H258452 0.443 5.043 2.308 -1.8843 -0.0769 -0.8411 +11965TIP3 OH258453 3.256 0.277 9.516 0.6997 -0.1913 0.5232 +11965TIP3 H158454 3.350 0.261 9.511 0.5522 -0.7121 -1.0886 +11965TIP3 H258455 3.216 0.199 9.479 -0.4347 -0.4605 2.2106 +11966TIP3 OH258456 6.323 3.351 8.107 -0.2296 -0.6983 -0.1713 +11966TIP3 H158457 6.319 3.262 8.141 -0.5704 -0.7216 -0.2675 +11966TIP3 H258458 6.232 3.375 8.092 -0.2086 0.0349 0.7864 +11967TIP3 OH258459 6.259 5.036 8.383 1.1587 -0.1838 0.5395 +11967TIP3 H158460 6.294 5.066 8.299 1.2009 -0.8850 0.2951 +11967TIP3 H258461 6.261 5.113 8.440 0.1670 0.5589 -0.4068 +11968TIP3 OH258462 0.816 4.002 7.992 0.1702 -0.5029 -0.0975 +11968TIP3 H158463 0.791 4.040 8.076 -0.1601 -0.6032 -0.1498 +11968TIP3 H258464 0.781 3.913 7.995 0.7255 -0.7210 -0.0743 +11969TIP3 OH258465 0.016 6.910 0.412 -0.1179 0.2477 -0.2957 +11969TIP3 H158466 0.050 6.837 0.463 0.4909 0.0955 -0.8969 +11969TIP3 H258467 0.077 6.982 0.429 -1.3019 0.9545 1.1195 +11970TIP3 OH258468 3.202 5.070 3.171 -0.6063 0.3738 0.0057 +11970TIP3 H158469 3.112 5.094 3.148 -0.7067 -0.3894 -0.4152 +11970TIP3 H258470 3.192 5.007 3.242 -0.3912 0.4341 0.0899 +11971TIP3 OH258471 4.060 2.364 7.349 -0.1552 0.2165 -0.5936 +11971TIP3 H158472 4.152 2.340 7.349 -0.3007 -0.5361 1.0271 +11971TIP3 H258473 4.020 2.305 7.286 0.1652 -0.9947 0.2916 +11972TIP3 OH258474 6.994 0.066 9.437 -0.4213 -0.1822 0.0480 +11972TIP3 H158475 7.042 0.033 9.361 -0.1448 1.0073 -0.3230 +11972TIP3 H258476 7.062 0.105 9.493 -0.8900 1.3301 -0.3795 +11973TIP3 OH258477 5.213 5.475 1.379 0.2915 0.0463 -0.4188 +11973TIP3 H158478 5.148 5.431 1.323 0.9857 -0.3289 -0.9365 +11973TIP3 H258479 5.228 5.560 1.337 -0.7695 0.6551 0.3778 +11974TIP3 OH258480 0.234 4.518 8.656 0.2176 -0.0921 -0.5059 +11974TIP3 H158481 0.309 4.558 8.610 0.6223 -0.6329 -0.3235 +11974TIP3 H258482 0.180 4.593 8.683 0.3184 0.2619 -1.2791 +11975TIP3 OH258483 4.279 2.960 9.689 -0.2015 0.7915 -0.3994 +11975TIP3 H158484 4.321 3.039 9.657 -0.0463 1.4949 1.4372 +11975TIP3 H258485 4.189 2.987 9.711 -1.0080 -0.1952 -2.2494 +11976TIP3 OH258486 6.208 0.028 3.097 0.1515 0.0889 -0.3172 +11976TIP3 H158487 6.239 0.092 3.033 -0.7341 0.7706 -0.0810 +11976TIP3 H258488 6.168 0.080 3.167 0.9701 -0.6407 0.7474 +11977TIP3 OH258489 5.124 1.638 2.768 0.5369 -0.2660 -0.2857 +11977TIP3 H158490 5.127 1.549 2.801 2.1771 -0.2827 -0.4019 +11977TIP3 H258491 5.128 1.629 2.672 0.0063 -0.0923 -0.3249 +11978TIP3 OH258492 2.897 0.715 9.209 0.1031 -0.0490 0.7598 +11978TIP3 H158493 2.982 0.751 9.182 0.7428 -0.1088 2.5860 +11978TIP3 H258494 2.852 0.697 9.126 1.5935 0.6060 -0.2472 +11979TIP3 OH258495 3.306 7.490 8.953 0.4092 -0.3072 0.1777 +11979TIP3 H158496 3.272 7.406 8.985 -1.1126 0.4889 0.7246 +11979TIP3 H258497 3.288 7.488 8.859 -0.6686 -0.1442 0.3668 +11980TIP3 OH258498 7.037 6.008 6.820 -0.0532 -0.3027 -0.0830 +11980TIP3 H158499 6.954 6.051 6.800 0.5452 0.7867 -0.3348 +11980TIP3 H258500 7.087 6.013 6.738 0.4837 -0.3949 0.2291 +11981TIP3 OH258501 5.801 7.002 9.654 0.5158 -0.5191 0.4570 +11981TIP3 H158502 5.778 6.921 9.608 0.2797 0.1739 -0.6664 +11981TIP3 H258503 5.880 6.979 9.704 -1.0645 -2.2007 2.3505 +11982TIP3 OH258504 2.215 2.403 9.410 -0.1071 0.1359 -0.0124 +11982TIP3 H158505 2.250 2.345 9.343 0.9387 0.7121 0.0067 +11982TIP3 H258506 2.292 2.433 9.458 -0.8499 -0.5604 1.6973 +11983TIP3 OH258507 2.039 5.875 9.856 0.5796 -0.2293 -0.3566 +11983TIP3 H158508 1.944 5.886 9.857 0.7070 1.0377 0.5088 +11983TIP3 H258509 2.060 5.858 9.765 -0.1802 2.6781 -1.1551 +11984TIP3 OH258510 5.421 2.924 2.137 0.0134 -0.0645 -0.4786 +11984TIP3 H158511 5.477 2.971 2.199 -0.8502 0.5151 -0.1224 +11984TIP3 H258512 5.332 2.937 2.170 -0.2192 -2.5467 0.0291 +11985TIP3 OH258513 0.817 0.269 9.594 -0.8926 0.5544 0.5020 +11985TIP3 H158514 0.792 0.299 9.682 1.5425 0.4961 1.2776 +11985TIP3 H258515 0.787 0.178 9.590 -2.2711 0.9708 0.6991 +11986TIP3 OH258516 1.412 0.650 2.236 0.1096 -0.3700 -0.1176 +11986TIP3 H158517 1.326 0.633 2.274 0.2089 -0.2763 0.1560 +11986TIP3 H258518 1.445 0.725 2.286 -0.0774 0.2471 -0.9042 +11987TIP3 OH258519 6.186 1.924 9.652 -0.4407 0.1823 0.1142 +11987TIP3 H158520 6.202 1.997 9.592 0.8007 -0.0073 0.2015 +11987TIP3 H258521 6.174 1.848 9.596 3.6145 -0.6014 0.0357 +11988TIP3 OH258522 4.285 0.648 1.118 -0.3189 -0.1588 -0.5533 +11988TIP3 H158523 4.232 0.661 1.197 0.3667 0.5509 -0.2034 +11988TIP3 H258524 4.242 0.702 1.052 1.3267 2.5075 0.3651 +11989TIP3 OH258525 1.859 7.086 7.133 0.0838 -0.0848 0.0049 +11989TIP3 H158526 1.786 7.134 7.094 0.8095 2.1409 1.2405 +11989TIP3 H258527 1.817 7.014 7.181 -1.4289 1.6378 1.4065 +11990TIP3 OH258528 2.422 5.842 1.004 0.2525 -0.4996 -0.2042 +11990TIP3 H158529 2.348 5.878 1.054 -0.4095 -1.2965 -0.5854 +11990TIP3 H258530 2.496 5.846 1.064 -0.4954 -1.2987 0.7913 +11991TIP3 OH258531 0.093 6.512 3.063 0.3081 0.0489 -0.2834 +11991TIP3 H158532 0.157 6.474 3.002 0.8650 0.4417 0.0457 +11991TIP3 H258533 0.143 6.528 3.143 0.1222 1.5674 -0.4409 +11992TIP3 OH258534 3.756 4.692 1.828 -0.3851 -0.0698 0.1358 +11992TIP3 H158535 3.803 4.711 1.747 0.7249 -0.8223 0.5794 +11992TIP3 H258536 3.771 4.769 1.883 0.0726 -0.1760 0.1601 +11993TIP3 OH258537 2.725 3.982 0.467 -0.1193 -0.3543 0.4361 +11993TIP3 H158538 2.714 4.010 0.558 1.9956 1.2117 0.2854 +11993TIP3 H258539 2.785 3.908 0.472 -0.4465 -0.6325 0.3297 +11994TIP3 OH258540 7.079 3.877 8.396 0.1335 -0.0716 0.2698 +11994TIP3 H158541 7.117 3.858 8.310 0.6709 0.4606 0.3795 +11994TIP3 H258542 7.053 3.792 8.430 1.0818 -0.4412 0.1126 +11995TIP3 OH258543 0.530 1.876 2.296 -0.1546 0.7124 -0.4392 +11995TIP3 H158544 0.485 1.921 2.368 0.9798 0.6383 0.3436 +11995TIP3 H258545 0.459 1.847 2.238 -1.0696 1.1069 0.4418 +11996TIP3 OH258546 6.211 6.163 1.033 -0.2462 0.1282 -0.1856 +11996TIP3 H158547 6.219 6.143 1.126 0.1590 1.2507 0.0362 +11996TIP3 H258548 6.262 6.095 0.989 -2.5770 -2.0184 0.1868 +11997TIP3 OH258549 5.775 3.658 2.832 -0.5927 -0.1161 -0.0464 +11997TIP3 H158550 5.760 3.748 2.861 -0.3295 -0.1869 0.3096 +11997TIP3 H258551 5.692 3.632 2.792 -0.0647 0.9718 -1.9736 +11998TIP3 OH258552 6.330 6.155 2.807 0.5347 -0.2689 -0.6896 +11998TIP3 H158553 6.260 6.141 2.871 -0.2193 -1.2491 -1.7019 +11998TIP3 H258554 6.352 6.248 2.816 -2.1390 0.5507 -1.5576 +11999TIP3 OH258555 0.196 5.221 7.593 -0.2750 -0.4045 -0.3675 +11999TIP3 H158556 0.117 5.217 7.647 1.8484 -0.7115 3.0392 +11999TIP3 H258557 0.234 5.133 7.600 0.8288 -0.0191 -1.1537 +12000TIP3 OH258558 6.793 2.340 0.793 -0.2210 -0.0415 -0.1287 +12000TIP3 H158559 6.743 2.261 0.813 -0.7387 -0.1378 -1.6860 +12000TIP3 H258560 6.880 2.308 0.771 -0.0835 -0.0618 0.4287 +12001TIP3 OH258561 0.711 2.122 6.873 0.7639 0.5680 -0.2122 +12001TIP3 H158562 0.662 2.122 6.791 0.0507 -0.6738 0.2050 +12001TIP3 H258563 0.663 2.182 6.930 -0.7975 -1.2721 0.4773 +12002TIP3 OH258564 4.222 4.733 1.052 -0.1775 -0.6113 -0.2860 +12002TIP3 H158565 4.157 4.798 1.026 1.0461 1.3999 1.3839 +12002TIP3 H258566 4.274 4.718 0.973 0.3104 1.4633 -0.4092 +12003TIP3 OH258567 4.447 5.008 8.380 0.3597 0.1148 -0.0961 +12003TIP3 H158568 4.430 4.915 8.388 0.9498 0.1204 1.5114 +12003TIP3 H258569 4.476 5.019 8.289 -0.4839 -1.1093 -0.5426 +12004TIP3 OH258570 0.036 3.175 2.287 -0.1905 -0.1940 0.4069 +12004TIP3 H158571 -0.040 3.227 2.315 0.2344 -0.5895 2.4599 +12004TIP3 H258572 0.000 3.115 2.221 -1.6070 -0.2036 1.1400 +12005TIP3 OH258573 4.772 0.500 9.805 0.0377 -0.6864 -0.2831 +12005TIP3 H158574 4.810 0.425 9.851 -0.8301 0.3066 2.2288 +12005TIP3 H258575 4.798 0.576 9.857 1.6240 0.9654 -3.2023 +12006TIP3 OH258576 0.790 1.727 1.337 0.0591 0.2092 0.2216 +12006TIP3 H158577 0.816 1.681 1.258 0.6737 1.0318 -0.0684 +12006TIP3 H258578 0.749 1.808 1.305 -0.0383 0.3660 0.7336 +12007TIP3 OH258579 1.540 0.139 9.199 0.5053 0.0006 -0.2747 +12007TIP3 H158580 1.490 0.159 9.120 0.6893 -0.6490 -0.5638 +12007TIP3 H258581 1.477 0.096 9.257 0.5743 -0.2800 -0.4042 +12008TIP3 OH258582 6.636 1.076 2.687 0.0842 0.1126 -0.7252 +12008TIP3 H158583 6.672 1.006 2.742 2.7947 1.3516 -0.7760 +12008TIP3 H258584 6.595 1.136 2.748 1.4517 0.5486 -0.2079 +12009TIP3 OH258585 1.127 5.661 0.937 -0.1130 0.2763 0.1760 +12009TIP3 H158586 1.103 5.681 1.027 0.8951 0.6369 0.3838 +12009TIP3 H258587 1.148 5.746 0.898 -1.1174 0.1964 -0.5936 +12010TIP3 OH258588 4.468 4.713 7.339 0.5589 0.5360 0.0676 +12010TIP3 H158589 4.395 4.766 7.369 -0.1043 0.2015 -0.9225 +12010TIP3 H258590 4.490 4.747 7.252 0.5246 -0.3868 -0.3190 +12011TIP3 OH258591 6.294 7.188 2.478 0.0948 0.3244 0.1796 +12011TIP3 H158592 6.369 7.247 2.471 -1.6326 2.7209 0.5626 +12011TIP3 H258593 6.305 7.144 2.562 1.5251 -0.0713 -0.2018 +12012TIP3 OH258594 5.007 2.873 1.149 -0.1258 -0.7697 -0.3704 +12012TIP3 H158595 5.082 2.895 1.204 -1.2034 2.3798 0.0208 +12012TIP3 H258596 4.932 2.910 1.194 -1.4001 -0.4014 -2.6506 +12013TIP3 OH258597 0.736 6.482 8.016 -0.4724 0.0441 -0.2925 +12013TIP3 H158598 0.707 6.573 8.016 -2.4366 -0.4965 1.6949 +12013TIP3 H258599 0.713 6.449 7.929 0.9834 1.5750 -1.3290 +12014TIP3 OH258600 6.528 2.710 3.377 0.4937 -0.0295 -0.0871 +12014TIP3 H158601 6.511 2.801 3.402 2.1444 0.9033 -2.1314 +12014TIP3 H258602 6.441 2.674 3.360 -0.1585 1.3769 0.0932 +12015TIP3 OH258603 3.733 0.506 8.749 0.0170 -0.4080 -0.0863 +12015TIP3 H158604 3.714 0.441 8.816 0.3801 -1.7322 -1.2143 +12015TIP3 H258605 3.715 0.461 8.666 0.8556 0.7253 -0.9208 +12016TIP3 OH258606 4.306 2.543 0.534 0.6200 -0.4463 -0.1476 +12016TIP3 H158607 4.310 2.520 0.626 -0.0863 -0.7843 -0.1919 +12016TIP3 H258608 4.271 2.465 0.491 0.9391 -0.2951 -0.7031 +12017TIP3 OH258609 4.402 0.371 7.473 -0.2813 -0.0034 -0.6224 +12017TIP3 H158610 4.454 0.438 7.428 2.0590 -1.3836 -0.1296 +12017TIP3 H258611 4.429 0.289 7.434 -1.6349 -0.8561 0.1504 +12018TIP3 OH258612 0.336 6.644 9.003 -0.7029 0.1013 -0.2678 +12018TIP3 H158613 0.337 6.739 9.013 -0.5851 0.4947 -3.1542 +12018TIP3 H258614 0.392 6.612 9.073 0.8069 2.3354 -0.3552 +12019TIP3 OH258615 0.818 3.971 9.643 -0.1736 -0.4128 0.4769 +12019TIP3 H158616 0.880 3.948 9.712 1.0553 0.5216 -0.2741 +12019TIP3 H258617 0.802 3.888 9.597 1.0447 -0.5677 0.2882 +12020TIP3 OH258618 6.879 1.214 8.427 -0.2087 0.0795 -0.1207 +12020TIP3 H158619 6.881 1.213 8.332 1.0874 -0.4942 -0.1015 +12020TIP3 H258620 6.792 1.181 8.449 0.3842 -2.3448 -1.1091 +12021TIP3 OH258621 5.471 1.180 1.257 -0.2334 0.7498 -0.1059 +12021TIP3 H158622 5.547 1.166 1.313 0.3664 -0.0066 -1.0982 +12021TIP3 H258623 5.438 1.093 1.238 -0.9300 1.0389 -0.2600 +12022TIP3 OH258624 6.137 5.775 7.705 -0.3830 0.0431 -0.1774 +12022TIP3 H158625 6.177 5.841 7.649 0.6578 -0.7571 -0.4096 +12022TIP3 H258626 6.108 5.707 7.644 -0.9975 0.0462 0.1030 +12023TIP3 OH258627 6.845 1.519 9.045 0.1474 -0.3456 -0.2577 +12023TIP3 H158628 6.763 1.476 9.072 0.7974 -0.0905 2.3578 +12023TIP3 H258629 6.892 1.451 8.996 -1.6899 -0.3998 -2.0853 +12024TIP3 OH258630 4.385 3.457 2.174 0.4074 -0.5332 0.0273 +12024TIP3 H158631 4.312 3.425 2.227 1.1288 -1.6794 0.3566 +12024TIP3 H258632 4.460 3.451 2.232 0.6869 1.1879 -0.1195 +12025TIP3 OH258633 3.178 1.943 9.932 -0.1948 0.0674 -0.0718 +12025TIP3 H158634 3.235 1.884 9.982 0.7672 1.3183 0.3343 +12025TIP3 H258635 3.225 1.959 9.851 -2.4863 -3.3389 -2.3698 +12026TIP3 OH258636 6.347 7.078 1.462 0.1398 0.4979 0.4239 +12026TIP3 H158637 6.335 7.029 1.543 -0.8469 -0.9999 -0.5740 +12026TIP3 H258638 6.442 7.077 1.447 0.1264 -1.5228 0.2255 +12027TIP3 OH258639 4.947 1.922 8.599 0.1765 0.1419 -0.5835 +12027TIP3 H158640 4.998 1.986 8.647 -1.1812 -0.0659 1.2602 +12027TIP3 H258641 4.988 1.838 8.619 -0.2187 0.0870 0.0633 +12028TIP3 OH258642 6.248 5.935 9.723 -0.2599 0.1218 0.3062 +12028TIP3 H158643 6.259 5.840 9.730 -1.3375 0.0204 0.7162 +12028TIP3 H258644 6.169 5.954 9.773 -1.8619 0.8434 -2.3658 +12029TIP3 OH258645 2.401 5.886 2.276 -0.3156 -0.2879 -0.2364 +12029TIP3 H158646 2.417 5.805 2.324 1.3495 0.1256 -0.0281 +12029TIP3 H258647 2.485 5.932 2.278 -1.2167 1.4475 -0.3538 +12030TIP3 OH258648 2.264 7.454 2.022 0.5714 0.1501 0.1859 +12030TIP3 H158649 2.248 7.418 1.935 1.3246 1.4605 -0.5353 +12030TIP3 H258650 2.177 7.463 2.061 0.1617 0.1941 -0.7135 +12031TIP3 OH258651 2.768 0.428 6.506 -0.3730 -0.0468 0.0897 +12031TIP3 H158652 2.694 0.414 6.447 0.4134 0.2809 -1.0229 +12031TIP3 H258653 2.735 0.405 6.593 -1.3839 -1.1987 -0.5642 +12032TIP3 OH258654 2.787 1.855 0.462 0.3984 0.1445 -0.0721 +12032TIP3 H158655 2.741 1.794 0.521 -1.0604 -0.8769 -2.1470 +12032TIP3 H258656 2.810 1.802 0.386 -0.8585 2.1027 -1.9263 +12033TIP3 OH258657 5.697 4.247 2.139 0.5775 0.0358 0.7554 +12033TIP3 H158658 5.616 4.228 2.187 1.1380 -0.1089 1.6775 +12033TIP3 H258659 5.669 4.264 2.049 -0.4568 -0.1675 1.0296 +12034TIP3 OH258660 1.855 7.042 8.528 0.0257 0.5122 -0.2079 +12034TIP3 H158661 1.906 7.060 8.607 0.5399 0.4139 -0.5147 +12034TIP3 H258662 1.904 7.084 8.457 -0.1739 0.1804 -0.5452 +12035TIP3 OH258663 5.925 3.394 8.426 0.5092 -0.5746 0.0658 +12035TIP3 H158664 5.855 3.338 8.392 -0.0024 -0.3242 0.6959 +12035TIP3 H258665 5.914 3.391 8.521 1.5935 -0.8357 0.1976 +12036TIP3 OH258666 5.234 6.520 1.891 0.2239 -0.6554 0.0818 +12036TIP3 H158667 5.250 6.431 1.922 -1.0464 -1.0932 -0.4785 +12036TIP3 H258668 5.145 6.539 1.919 0.5818 0.5636 0.4474 +12037TIP3 OH258669 3.267 4.293 1.273 -0.3023 -0.1324 -0.1759 +12037TIP3 H158670 3.354 4.306 1.234 -0.2504 0.8556 0.2261 +12037TIP3 H258671 3.206 4.331 1.209 -0.2082 1.5881 0.7124 +12038TIP3 OH258672 4.587 3.865 0.693 -0.0264 -0.2694 0.8545 +12038TIP3 H158673 4.504 3.839 0.733 0.7590 -0.4108 2.4761 +12038TIP3 H258674 4.575 3.958 0.672 -0.6625 -0.3343 0.9161 +12039TIP3 OH258675 3.863 4.685 7.952 -0.1451 0.3235 -0.1892 +12039TIP3 H158676 3.828 4.628 8.020 0.3058 1.4152 1.0117 +12039TIP3 H258677 3.788 4.705 7.896 -0.7680 0.2590 0.6131 +12040TIP3 OH258678 5.596 3.754 1.277 0.2878 -0.4391 -0.8999 +12040TIP3 H158679 5.657 3.680 1.276 -0.1984 -0.8599 -2.6010 +12040TIP3 H258680 5.512 3.715 1.299 0.2966 -0.1400 -0.3213 +12041TIP3 OH258681 0.301 2.843 9.487 0.3354 -0.6164 -0.1131 +12041TIP3 H158682 0.327 2.930 9.515 0.2983 -0.8556 0.6960 +12041TIP3 H258683 0.260 2.804 9.565 1.1763 -1.6783 -0.1736 +12042TIP3 OH258684 7.429 6.887 3.144 -0.2473 0.1135 0.3128 +12042TIP3 H158685 7.461 6.838 3.069 -0.4608 -1.2732 1.1089 +12042TIP3 H258686 7.337 6.904 3.124 0.0253 0.9492 -0.3286 +12043TIP3 OH258687 5.876 3.784 1.972 0.1133 0.5238 0.4586 +12043TIP3 H158688 5.854 3.805 1.881 0.7605 0.3295 0.2488 +12043TIP3 H258689 5.812 3.831 2.024 0.0609 1.0635 -0.0846 +12044TIP3 OH258690 2.934 4.864 9.484 -0.2909 -0.4862 -0.0211 +12044TIP3 H158691 3.003 4.926 9.508 0.1076 -0.5251 -1.0292 +12044TIP3 H258692 2.981 4.787 9.452 -0.7603 0.1158 -2.3267 +12045TIP3 OH258693 1.015 2.116 1.070 -0.1226 0.0379 -0.2678 +12045TIP3 H158694 0.982 2.197 1.031 -2.9041 0.5817 2.7906 +12045TIP3 H258695 1.083 2.144 1.131 0.6259 -0.2266 -0.9740 +12046TIP3 OH258696 3.352 4.364 6.833 0.1291 0.1960 0.2269 +12046TIP3 H158697 3.444 4.340 6.847 0.5831 1.2807 -0.7015 +12046TIP3 H258698 3.325 4.310 6.758 0.4586 0.9038 -0.4135 +12047TIP3 OH258699 1.957 2.032 0.381 0.2120 -0.1036 0.0564 +12047TIP3 H158700 1.874 2.049 0.424 0.0392 -0.9919 0.0917 +12047TIP3 H258701 1.934 1.982 0.303 0.7029 -0.2437 -0.0033 +12048TIP3 OH258702 5.851 1.135 8.485 -0.0600 -0.0964 -0.0899 +12048TIP3 H158703 5.761 1.164 8.475 -0.1312 -0.1043 0.5291 +12048TIP3 H258704 5.846 1.040 8.490 0.0472 -0.1400 -0.7051 +12049TIP3 OH258705 5.066 4.785 0.394 -0.1015 -0.1927 0.1894 +12049TIP3 H158706 5.071 4.708 0.337 -1.2616 0.1802 -0.4445 +12049TIP3 H258707 4.998 4.764 0.457 -0.5810 0.3782 -0.1219 +12050TIP3 OH258708 4.865 6.157 2.389 0.6436 0.0446 -0.0406 +12050TIP3 H158709 4.845 6.204 2.308 -2.1615 1.0438 1.0865 +12050TIP3 H258710 4.804 6.083 2.388 0.5746 0.0759 1.1109 +12051TIP3 OH258711 0.787 2.929 0.447 -0.4533 -0.4356 -0.1717 +12051TIP3 H158712 0.705 2.977 0.455 -0.9165 -1.1315 -0.6680 +12051TIP3 H258713 0.780 2.860 0.513 0.0280 -0.1008 0.2437 +12052TIP3 OH258714 6.001 7.263 3.285 0.3831 -0.1862 0.1203 +12052TIP3 H158715 6.009 7.175 3.323 1.2883 0.7079 2.1570 +12052TIP3 H258716 6.088 7.282 3.250 0.4619 0.2702 0.5588 +12053TIP3 OH258717 2.287 6.531 9.590 -0.0600 -0.3072 0.2216 +12053TIP3 H158718 2.252 6.454 9.545 1.4131 -1.6881 1.3512 +12053TIP3 H258719 2.216 6.557 9.649 -0.9993 -0.0730 -0.9583 +12054TIP3 OH258720 6.043 1.396 7.544 0.6355 -0.2022 0.1569 +12054TIP3 H158721 6.110 1.408 7.612 0.0986 -0.7376 0.7981 +12054TIP3 H258722 6.070 1.454 7.473 0.2893 1.6910 1.4992 +12055TIP3 OH258723 0.829 3.650 9.746 -0.1614 0.8842 0.2786 +12055TIP3 H158724 0.783 3.682 9.667 -1.8727 -0.4052 0.6805 +12055TIP3 H258725 0.917 3.629 9.716 -0.3423 1.7928 -0.9632 +12056TIP3 OH258726 5.758 0.620 9.796 0.0626 0.5821 0.2695 +12056TIP3 H158727 5.694 0.645 9.729 -0.6960 -2.3114 -0.2387 +12056TIP3 H258728 5.704 0.603 9.874 0.7550 2.2544 1.1614 +12057TIP3 OH258729 0.205 0.490 7.683 -0.2987 0.1615 -0.4778 +12057TIP3 H158730 0.138 0.555 7.665 -3.1775 -1.2960 3.4903 +12057TIP3 H258731 0.286 0.529 7.651 -1.9955 5.0902 0.3876 +12058TIP3 OH258732 6.059 0.318 8.908 0.5293 0.9837 0.1226 +12058TIP3 H158733 6.126 0.387 8.903 -0.1493 1.6805 0.3470 +12058TIP3 H258734 6.019 0.331 8.994 0.6381 0.0615 0.3224 +12059TIP3 OH258735 1.917 2.748 8.818 -0.2994 0.7601 0.0563 +12059TIP3 H158736 1.922 2.789 8.732 1.7812 -0.1383 -0.3106 +12059TIP3 H258737 2.006 2.752 8.851 -0.4594 -1.5045 0.9243 +12060TIP3 OH258738 6.245 1.120 10.008 -0.7267 0.3765 -0.5195 +12060TIP3 H158739 6.267 1.044 9.954 0.9394 1.0496 -0.8674 +12060TIP3 H258740 6.159 1.100 10.045 -0.9180 -1.0701 -1.6669 +12061TIP3 OH258741 5.326 5.713 9.007 -0.1334 0.4506 0.2803 +12061TIP3 H158742 5.259 5.650 8.980 -1.1853 0.8686 1.8207 +12061TIP3 H258743 5.294 5.798 8.975 1.2909 0.2950 -1.8130 +12062TIP3 OH258744 2.709 4.902 0.390 0.2028 0.4648 -0.1312 +12062TIP3 H158745 2.730 4.994 0.377 -0.3681 0.5622 -0.4096 +12062TIP3 H258746 2.617 4.894 0.362 -0.6375 0.3690 2.4386 +12063TIP3 OH258747 5.416 4.543 8.072 0.1586 -0.7716 -0.1850 +12063TIP3 H158748 5.378 4.593 8.145 2.2042 -1.5880 1.5386 +12063TIP3 H258749 5.456 4.609 8.016 1.9052 -0.2729 1.5168 +12064TIP3 OH258750 5.111 4.066 1.046 -0.0252 0.0798 0.4420 +12064TIP3 H158751 5.188 4.086 0.993 0.5373 -2.0886 0.3429 +12064TIP3 H258752 5.144 4.009 1.115 -1.1632 0.9880 1.7759 +12065TIP3 OH258753 0.920 5.514 9.551 -0.1775 -0.2090 1.2866 +12065TIP3 H158754 0.938 5.430 9.591 2.2159 -1.0510 -1.2404 +12065TIP3 H258755 0.963 5.578 9.607 2.6682 -1.2910 0.5072 +12066TIP3 OH258756 3.890 2.587 2.512 -0.1286 -0.7350 -0.9722 +12066TIP3 H158757 3.954 2.527 2.551 0.0114 -0.9871 -1.5768 +12066TIP3 H258758 3.825 2.529 2.472 -2.2300 -0.5399 1.9269 +12067TIP3 OH258759 4.841 1.929 2.540 0.0714 -0.4239 -0.4645 +12067TIP3 H158760 4.888 1.901 2.618 0.4746 0.5047 -0.3663 +12067TIP3 H258761 4.867 1.866 2.473 0.5206 -0.6181 -0.1092 +12068TIP3 OH258762 5.636 2.749 2.406 0.3685 -0.5519 -0.6883 +12068TIP3 H158763 5.676 2.835 2.397 1.3286 -0.7412 1.2116 +12068TIP3 H258764 5.707 2.687 2.389 -0.6221 -1.0549 -3.3947 +12069TIP3 OH258765 3.768 6.863 9.028 0.1024 0.7379 -0.4264 +12069TIP3 H158766 3.777 6.806 8.952 0.2290 -0.9108 0.7678 +12069TIP3 H258767 3.680 6.844 9.062 -0.2985 2.1026 -0.6411 +12070TIP3 OH258768 0.056 5.938 0.535 -0.5513 0.1439 0.1077 +12070TIP3 H158769 0.045 5.843 0.541 -1.2595 0.2419 0.5012 +12070TIP3 H258770 0.107 5.951 0.455 -1.1138 -0.5321 -0.3797 +12071TIP3 OH258771 4.929 3.926 2.038 0.2598 0.0513 -0.1425 +12071TIP3 H158772 4.875 3.991 1.994 -0.5162 -0.5262 -0.0682 +12071TIP3 H258773 4.919 3.847 1.985 0.3182 -0.3075 0.3745 +12072TIP3 OH258774 7.437 1.997 0.941 -0.5895 -0.2108 0.0864 +12072TIP3 H158775 7.401 2.008 1.029 -0.7903 0.6848 -0.1020 +12072TIP3 H258776 7.425 1.904 0.921 0.0621 -0.5633 1.2669 +12073TIP3 OH258777 4.529 0.542 8.710 0.1213 -0.0813 -0.4871 +12073TIP3 H158778 4.611 0.493 8.706 0.5645 0.5661 0.2708 +12073TIP3 H258779 4.556 0.632 8.726 -0.7664 0.0050 0.6643 +12074TIP3 OH258780 3.149 1.885 1.665 -0.2303 -0.2322 0.0171 +12074TIP3 H158781 3.205 1.827 1.613 -0.5166 0.7545 -1.4461 +12074TIP3 H258782 3.081 1.915 1.604 -1.3383 -0.0345 1.3049 +12075TIP3 OH258783 5.644 3.051 2.438 -0.7708 0.0878 0.4597 +12075TIP3 H158784 5.605 3.013 2.516 1.9457 -2.6997 0.6732 +12075TIP3 H258785 5.675 3.137 2.466 -0.2638 -0.6669 2.3750 +12076TIP3 OH258786 4.396 7.462 2.666 0.0990 -0.4643 0.2656 +12076TIP3 H158787 4.448 7.525 2.716 -1.2677 0.4107 0.6555 +12076TIP3 H258788 4.329 7.432 2.729 0.0763 -1.5027 -0.2343 +12077TIP3 OH258789 0.318 7.016 6.612 -0.2746 0.2637 -0.0317 +12077TIP3 H158790 0.232 6.977 6.599 -0.6529 1.1522 -0.2918 +12077TIP3 H258791 0.327 7.025 6.707 0.6477 -2.2207 0.1670 +12078TIP3 OH258792 6.934 0.124 2.583 -0.1477 -0.8341 -0.0696 +12078TIP3 H158793 6.909 0.211 2.615 -0.0536 -0.4753 -0.9519 +12078TIP3 H258794 7.016 0.105 2.629 0.1926 -0.1516 -0.3672 +12079TIP3 OH258795 4.297 2.234 1.246 0.0528 0.2055 0.7625 +12079TIP3 H158796 4.214 2.255 1.288 -0.0532 1.2141 0.0773 +12079TIP3 H258797 4.273 2.177 1.172 0.1523 -0.8248 1.4959 +12080TIP3 OH258798 5.019 5.201 9.203 0.7403 0.5386 0.0549 +12080TIP3 H158799 5.038 5.294 9.215 2.1842 0.3378 -0.5246 +12080TIP3 H258800 4.940 5.186 9.255 -0.1301 2.3009 -0.6743 +12081TIP3 OH258801 0.490 1.939 1.494 0.1648 0.3299 0.3724 +12081TIP3 H158802 0.540 1.990 1.558 -1.1450 1.3120 0.6657 +12081TIP3 H258803 0.412 1.992 1.478 -0.1535 -0.5348 -1.0554 +12082TIP3 OH258804 2.013 0.951 9.603 0.3893 0.1916 -0.3321 +12082TIP3 H158805 1.934 0.982 9.647 1.3865 0.8748 1.0481 +12082TIP3 H258806 2.014 0.997 9.519 0.0682 1.2962 0.2602 +12083TIP3 OH258807 0.204 4.630 0.565 0.4476 0.1006 0.1363 +12083TIP3 H158808 0.248 4.709 0.598 -0.5498 1.6099 -1.9134 +12083TIP3 H258809 0.237 4.559 0.620 3.4975 1.4992 0.2975 +12084TIP3 OH258810 5.206 0.284 2.777 -0.6349 0.1745 0.2200 +12084TIP3 H158811 5.215 0.191 2.797 -0.2434 0.5787 2.0451 +12084TIP3 H258812 5.194 0.327 2.861 -1.4373 1.7347 -0.6350 +12085TIP3 OH258813 4.241 2.365 8.691 -0.5075 -0.2965 -0.2230 +12085TIP3 H158814 4.226 2.298 8.625 0.9442 0.4172 -1.3423 +12085TIP3 H258815 4.312 2.329 8.745 1.2187 0.8353 -1.6474 +12086TIP3 OH258816 4.070 3.046 7.253 -0.3180 -0.3124 0.0766 +12086TIP3 H158817 4.109 3.133 7.259 -0.2889 -0.3717 0.8971 +12086TIP3 H258818 4.089 3.016 7.164 -0.7546 0.7194 -0.3744 +12087TIP3 OH258819 4.630 4.113 9.036 -0.0619 0.1185 0.5549 +12087TIP3 H158820 4.577 4.189 9.016 -1.5860 -0.8706 0.6768 +12087TIP3 H258821 4.605 4.048 8.970 -0.7475 -1.1444 1.9877 +12088TIP3 OH258822 1.136 5.232 9.016 0.2543 -0.3915 -0.7860 +12088TIP3 H158823 1.143 5.143 8.980 0.1076 -0.1519 -1.4116 +12088TIP3 H258824 1.147 5.290 8.941 0.7943 0.1356 -0.3158 +12089TIP3 OH258825 0.791 0.442 9.084 0.3671 0.0640 -0.0257 +12089TIP3 H158826 0.873 0.393 9.090 0.1132 -0.2953 0.6297 +12089TIP3 H258827 0.757 0.422 8.997 0.9588 0.1956 -0.2960 +12090TIP3 OH258828 3.099 1.955 2.316 -0.0328 -0.3727 -0.3168 +12090TIP3 H158829 3.066 1.883 2.263 -0.1254 -0.4200 -0.1949 +12090TIP3 H258830 3.183 1.924 2.349 -0.3085 -0.6262 0.1553 +12091TIP3 OH258831 3.849 5.646 9.013 0.8474 -0.1436 -0.2259 +12091TIP3 H158832 3.894 5.564 9.034 0.6630 -0.0013 0.8094 +12091TIP3 H258833 3.805 5.629 8.930 0.3710 -1.2789 0.2376 +12092TIP3 OH258834 0.023 1.969 1.829 0.4165 0.3986 0.2560 +12092TIP3 H158835 0.070 2.052 1.837 -0.6058 0.9431 0.6870 +12092TIP3 H258836 0.081 1.905 1.872 0.9427 0.9923 0.4390 +12093TIP3 OH258837 6.411 1.779 2.779 0.2340 0.2985 0.3794 +12093TIP3 H158838 6.480 1.720 2.748 1.5257 1.0962 1.6014 +12093TIP3 H258839 6.386 1.829 2.701 1.4822 0.3919 0.0004 +12094TIP3 OH258840 7.531 2.359 9.192 -0.2515 0.2887 -0.6566 +12094TIP3 H158841 7.507 2.374 9.100 -0.0406 -1.8154 -1.0975 +12094TIP3 H258842 7.619 2.321 9.188 0.3611 1.4896 0.5339 +12095TIP3 OH258843 5.271 5.747 7.749 -0.1893 -0.0776 -0.5982 +12095TIP3 H158844 5.291 5.810 7.680 -0.2021 1.5904 0.8648 +12095TIP3 H258845 5.357 5.716 7.779 0.0122 1.6227 0.7532 +12096TIP3 OH258846 7.030 4.191 1.548 0.0250 -0.4886 -0.4355 +12096TIP3 H158847 7.112 4.173 1.594 0.1233 -0.5362 -0.6275 +12096TIP3 H258848 7.014 4.285 1.563 1.3752 0.1223 -2.3795 +12097TIP3 OH258849 6.801 4.642 3.340 0.4159 -0.1241 -0.1035 +12097TIP3 H158850 6.896 4.643 3.333 0.3618 -2.2583 -2.1891 +12097TIP3 H258851 6.770 4.636 3.250 -1.7222 0.4406 0.5275 +12098TIP3 OH258852 0.446 6.938 9.872 -0.0376 -0.0287 -0.0275 +12098TIP3 H158853 0.468 6.959 9.963 -1.3602 0.6065 0.1762 +12098TIP3 H258854 0.424 6.845 9.873 0.0159 -0.0373 0.3015 +12099TIP3 OH258855 6.720 4.874 9.400 -0.0918 0.1430 0.3296 +12099TIP3 H158856 6.674 4.827 9.469 -0.1911 0.0454 0.1985 +12099TIP3 H258857 6.656 4.937 9.366 0.1657 0.6529 0.7749 +12100TIP3 OH258858 0.634 5.643 7.358 -0.3528 0.8205 0.0819 +12100TIP3 H158859 0.595 5.664 7.273 0.5598 0.4484 -0.4408 +12100TIP3 H258860 0.565 5.598 7.406 -0.9089 1.1244 -0.4227 +12101TIP3 OH258861 4.811 1.940 1.651 0.1723 0.2685 -0.0169 +12101TIP3 H158862 4.875 1.874 1.676 -0.5297 -0.8246 -0.9490 +12101TIP3 H258863 4.777 1.974 1.734 0.8034 -0.2819 0.4762 +12102TIP3 OH258864 3.305 5.619 2.348 0.2786 -0.1226 -0.4600 +12102TIP3 H158865 3.253 5.660 2.278 1.0353 -0.6531 -1.3549 +12102TIP3 H258866 3.250 5.548 2.380 -0.4767 0.7168 0.1707 +12103TIP3 OH258867 5.062 3.229 0.517 0.7108 -0.1476 -0.0976 +12103TIP3 H158868 5.093 3.205 0.604 0.3774 1.9117 0.6468 +12103TIP3 H258869 5.136 3.212 0.459 1.8967 0.9405 1.0294 +12104TIP3 OH258870 7.156 4.646 8.250 -0.0637 -0.0386 0.5203 +12104TIP3 H158871 7.090 4.708 8.220 -0.7004 -0.1122 1.7199 +12104TIP3 H258872 7.145 4.570 8.193 -1.8008 -0.4972 1.3825 +12105TIP3 OH258873 2.458 4.171 2.001 0.0207 -0.5731 -0.1064 +12105TIP3 H158874 2.500 4.125 1.927 -0.5422 2.5082 -2.5679 +12105TIP3 H258875 2.364 4.156 1.988 -0.0459 -0.8043 0.6029 +12106TIP3 OH258876 0.011 4.249 0.713 -0.9802 0.0795 0.3858 +12106TIP3 H158877 0.106 4.240 0.722 -0.6356 1.3813 -1.4795 +12106TIP3 H258878 -0.019 4.273 0.801 0.1727 -1.7831 1.3567 +12107TIP3 OH258879 6.878 1.029 0.354 -0.0709 0.0269 -0.2085 +12107TIP3 H158880 6.867 0.936 0.376 0.5461 -0.3024 -1.2488 +12107TIP3 H258881 6.807 1.072 0.401 2.2945 -0.2900 4.1966 +12108TIP3 OH258882 4.974 3.373 9.495 -0.2020 0.1810 -0.4847 +12108TIP3 H158883 5.035 3.300 9.502 -0.3356 0.1906 1.4547 +12108TIP3 H258884 4.968 3.391 9.402 1.6809 -0.7161 -0.8169 +12109TIP3 OH258885 6.704 4.692 1.854 -0.0464 -0.0229 0.2534 +12109TIP3 H158886 6.789 4.674 1.894 -0.5000 -1.8313 0.5064 +12109TIP3 H258887 6.641 4.654 1.914 -0.9330 0.0103 -0.6332 +12110TIP3 OH258888 4.040 3.504 7.292 1.0226 -0.1540 0.0319 +12110TIP3 H158889 4.078 3.519 7.205 1.4840 0.0601 0.2687 +12110TIP3 H258890 4.114 3.478 7.347 0.7895 0.0336 0.4402 +12111TIP3 OH258891 0.163 4.290 8.515 0.3421 -0.0347 0.8254 +12111TIP3 H158892 0.152 4.296 8.420 0.5131 -1.1792 0.7199 +12111TIP3 H258893 0.192 4.378 8.541 -0.0427 0.3877 -0.1272 +12112TIP3 OH258894 5.543 4.272 0.299 1.0272 0.4007 0.0576 +12112TIP3 H158895 5.595 4.347 0.269 0.6545 0.7543 0.2887 +12112TIP3 H258896 5.589 4.196 0.264 1.2699 0.7470 -0.3950 +12113TIP3 OH258897 5.988 5.610 8.836 0.2058 0.1181 0.0431 +12113TIP3 H158898 5.970 5.649 8.751 -0.5755 1.3819 0.7496 +12113TIP3 H258899 6.078 5.579 8.830 0.3653 0.7535 -1.0394 +12114TIP3 OH258900 4.146 3.017 0.254 0.1342 -0.4830 -0.2331 +12114TIP3 H158901 4.063 2.976 0.230 0.5388 -1.1290 -0.5536 +12114TIP3 H258902 4.167 2.980 0.340 0.3251 -0.6885 -0.3661 +12115TIP3 OH258903 1.518 0.954 2.485 -0.5865 -0.4680 0.0695 +12115TIP3 H158904 1.492 0.992 2.569 -0.8800 -1.0423 0.2380 +12115TIP3 H258905 1.544 1.030 2.432 -1.6700 0.0244 0.2211 +12116TIP3 OH258906 0.714 0.504 8.345 -0.2683 0.2540 0.5893 +12116TIP3 H158907 0.660 0.467 8.416 0.9260 0.2487 1.5230 +12116TIP3 H258908 0.793 0.535 8.389 1.5788 -1.8864 -1.0131 +12117TIP3 OH258909 4.400 2.935 3.341 -1.0148 0.1962 0.3173 +12117TIP3 H158910 4.418 2.947 3.248 -0.1369 -0.2461 0.4237 +12117TIP3 H258911 4.366 2.845 3.347 -1.1735 0.2625 0.4110 +12118TIP3 OH258912 0.058 6.659 9.195 0.2447 -0.1847 -0.3753 +12118TIP3 H158913 0.045 6.628 9.106 -2.2515 -1.6740 0.4077 +12118TIP3 H258914 0.070 6.580 9.248 2.5024 0.7011 0.5541 +12119TIP3 OH258915 1.990 7.319 8.914 -0.8551 -0.2751 -0.0994 +12119TIP3 H158916 2.014 7.276 8.832 1.6433 -1.3955 1.1061 +12119TIP3 H258917 1.943 7.252 8.963 -0.9466 -0.1447 -0.0083 +12120TIP3 OH258918 2.327 1.841 1.177 -0.3592 0.7129 0.7013 +12120TIP3 H158919 2.238 1.839 1.140 -0.3678 -0.0840 0.7495 +12120TIP3 H258920 2.328 1.769 1.239 0.4061 0.5662 0.5198 +12121SOD SOD58921 5.793 4.860 8.369 0.2422 0.1206 -0.5241 +12122SOD SOD58922 0.221 2.540 2.451 -0.0660 -0.2421 -0.2689 +12123SOD SOD58923 1.068 1.801 8.679 -0.6877 -0.6147 -0.4120 +12124SOD SOD58924 1.050 5.390 2.409 0.1516 -0.3440 0.4050 +12125SOD SOD58925 3.832 2.498 7.271 -0.0853 0.0937 0.0084 +12126SOD SOD58926 4.815 5.393 3.323 -0.2819 -0.6746 0.2737 +12127SOD SOD58927 2.812 4.522 2.867 -0.0493 -0.5892 0.6157 +12128SOD SOD58928 2.802 5.225 2.465 -0.0080 0.1641 0.5352 +12129SOD SOD58929 3.010 4.564 1.636 0.1094 -0.2708 -0.0840 +12130SOD SOD58930 5.040 6.145 2.528 -0.1946 -0.0602 0.2744 +12131SOD SOD58931 0.274 7.127 3.319 -0.3037 0.0303 0.2264 +12132SOD SOD58932 7.019 5.790 6.933 -0.0427 -0.0488 -0.5875 +12133SOD SOD58933 5.525 0.235 8.975 -0.2562 0.0607 -0.2281 +12134SOD SOD58934 4.612 6.034 6.839 0.5495 -0.0965 -0.2175 +12135SOD SOD58935 5.851 3.697 2.434 -0.6231 0.4957 0.0681 +12136SOD SOD58936 2.137 0.329 3.096 -0.8980 0.7146 0.1726 +12137SOD SOD58937 1.099 3.922 6.768 -0.3506 -0.1292 0.1743 +12138SOD SOD58938 6.203 6.727 9.151 -0.1942 -0.3611 -0.3034 +12139SOD SOD58939 2.993 7.080 6.739 -0.1947 0.5228 -0.1426 +12140SOD SOD58940 7.077 3.793 2.841 0.3785 -0.6701 0.0845 +12141SOD SOD58941 7.439 4.155 3.103 0.0531 0.0596 0.2276 +12142SOD SOD58942 4.887 0.440 7.456 0.4307 -0.2441 0.3191 +12143SOD SOD58943 3.235 6.805 2.689 -0.1156 0.0591 0.2842 +12144SOD SOD58944 5.108 3.422 1.036 -0.0813 0.3874 0.0466 +12145SOD SOD58945 4.456 4.219 7.429 -0.2840 0.2400 -0.2981 +12146SOD SOD58946 5.302 5.123 7.467 0.0722 -0.5018 0.0689 +12147SOD SOD58947 4.469 1.589 2.547 -0.3958 0.0746 -0.6334 +12148SOD SOD58948 2.464 2.212 2.790 -0.4154 0.2227 0.4102 +12149SOD SOD58949 1.041 6.427 3.017 0.1667 -0.0733 -0.3523 +12150SOD SOD58950 2.698 5.721 3.022 -0.4250 -0.2666 -0.0941 +12151SOD SOD58951 6.539 1.125 7.493 0.1268 -0.1892 0.3152 +12152SOD SOD58952 1.632 3.840 2.520 0.1049 0.1336 0.3847 +12153SOD SOD58953 1.890 1.108 3.098 -0.2885 0.1215 0.1907 +12154SOD SOD58954 2.256 3.318 6.730 0.2429 -0.0963 0.2503 +12155SOD SOD58955 6.731 2.629 3.289 0.1650 0.3200 -0.1524 +12156SOD SOD58956 5.336 4.569 3.436 -0.0101 -0.3951 -0.5899 +12157SOD SOD58957 4.953 5.273 2.739 0.6534 0.0116 0.3588 +12158SOD SOD58958 6.282 5.148 2.432 -0.3629 -0.4390 -0.5631 +12159SOD SOD58959 3.201 1.565 6.605 -0.1013 -0.2474 0.0358 +12160SOD SOD58960 6.404 0.802 3.109 0.2690 0.0080 0.1382 +12161SOD SOD58961 2.975 1.335 2.230 -0.2549 -0.3028 -0.3182 +12162SOD SOD58962 1.274 7.437 7.065 -0.3389 -0.3497 0.2391 +12163SOD SOD58963 3.421 3.352 1.671 -0.0677 0.3485 -0.1168 +12164SOD SOD58964 3.132 6.813 3.182 0.0912 -0.3126 0.1143 +12165SOD SOD58965 5.194 2.391 2.775 0.0130 0.0689 -0.1352 +12166SOD SOD58966 1.668 3.818 6.938 -0.4623 -0.1651 -0.3900 +12167SOD SOD58967 4.086 4.405 6.615 -0.0870 -0.1458 0.0025 +12168SOD SOD58968 3.383 5.154 3.037 -0.1119 0.1057 0.3767 +12169SOD SOD58969 4.416 4.608 2.164 0.1998 0.0781 -0.0167 +12170SOD SOD58970 1.930 6.102 6.754 -0.2539 -0.0241 -0.2328 +12171SOD SOD58971 5.232 7.104 3.396 0.0520 -0.2082 -0.0599 +12172SOD SOD58972 0.933 2.465 2.959 0.0016 0.1616 -0.3698 +12173SOD SOD58973 0.776 6.163 1.514 0.2387 0.0807 0.8394 +12174SOD SOD58974 2.692 6.974 6.580 -0.0027 0.0971 0.1294 +12175SOD SOD58975 6.246 2.538 6.903 0.1247 -0.0864 0.1754 +12176SOD SOD58976 0.571 3.843 2.632 0.0858 0.1867 -0.1358 +12177SOD SOD58977 0.805 4.300 2.410 -0.1688 0.0208 0.2979 +12178SOD SOD58978 6.043 0.344 6.983 0.0832 -0.2620 -0.3254 +12179SOD SOD58979 2.096 7.144 7.113 0.4061 0.0424 -0.1335 +12180SOD SOD58980 6.657 3.453 7.379 0.0237 0.0594 0.1481 +12181SOD SOD58981 0.167 4.079 3.303 0.4511 0.0212 -0.0600 +12182SOD SOD58982 4.957 2.923 2.935 -0.3811 0.5871 -0.4589 +12183SOD SOD58983 0.898 3.370 7.725 0.0338 -0.3157 0.1108 +12184SOD SOD58984 5.747 6.449 3.326 0.2772 -0.1169 -0.1803 +12185SOD SOD58985 5.551 3.638 3.233 0.0992 0.1750 -0.2270 +12186SOD SOD58986 5.975 3.019 1.255 0.2465 -0.1816 0.0835 +12187SOD SOD58987 4.910 4.612 6.975 0.7436 -0.5883 -0.3900 +12188SOD SOD58988 6.557 1.767 6.930 0.3328 -0.1118 0.4092 +12189SOD SOD58989 1.544 5.505 6.568 0.2706 -0.1721 -0.3067 +12190SOD SOD58990 5.433 0.577 7.817 0.1665 -0.2875 0.0645 +12191SOD SOD58991 5.644 1.362 2.898 0.1630 0.3771 -0.1382 +12192SOD SOD58992 4.056 6.238 7.325 -0.1264 -0.0064 -0.1363 +12193SOD SOD58993 0.044 0.155 2.897 -0.2659 -0.3131 0.1936 +12194SOD SOD58994 4.782 3.344 7.806 -0.2380 0.3556 0.1756 +12195SOD SOD58995 2.595 2.550 6.940 1.0656 -0.3726 -0.5560 +12196SOD SOD58996 4.177 3.088 6.554 -0.1868 0.1111 -0.3013 +12197SOD SOD58997 0.329 5.860 6.698 -0.0000 -0.2291 0.0998 +12198SOD SOD58998 0.671 1.781 7.141 -0.5546 -0.3790 0.2499 +12199SOD SOD58999 4.521 0.216 2.931 0.1360 0.4867 0.8657 +12200SOD SOD59000 3.349 1.353 7.728 0.2840 -0.3842 -0.1868 +12201SOD SOD59001 2.928 0.431 7.061 -0.7378 -0.0317 -0.1686 +12202SOD SOD59002 7.222 4.412 6.981 -0.4439 -0.1544 -0.0889 +12203SOD SOD59003 6.584 5.305 2.971 -0.7093 -0.4113 0.0113 +12204SOD SOD59004 5.943 7.503 2.759 0.2542 0.4466 -0.7708 +12205SOD SOD59005 4.889 1.800 6.793 -0.4349 0.0572 -0.1240 +12206SOD SOD59006 4.658 5.100 7.437 0.1476 -0.0207 -0.0487 +12207SOD SOD59007 4.020 5.619 2.674 -0.6022 0.6324 0.3345 +12208SOD SOD59008 5.321 5.623 6.765 0.0704 -0.1336 -0.6339 +12209SOD SOD59009 3.747 0.307 2.229 0.0462 -0.0795 0.1693 +12210SOD SOD59010 2.214 6.793 2.748 -0.0046 -0.5301 -0.2947 +12211SOD SOD59011 1.111 5.453 7.257 -0.6526 0.0477 0.0972 +12212SOD SOD59012 6.726 2.827 6.995 -0.1147 0.4593 -0.1073 +12213SOD SOD59013 6.774 0.513 2.663 0.4380 0.2448 -0.1811 +12214SOD SOD59014 6.775 2.408 9.411 -0.1212 -1.0404 -0.1101 +12215SOD SOD59015 0.424 4.924 7.011 -0.6918 0.5380 -0.2699 +12216SOD SOD59016 4.889 6.753 2.625 -0.1142 -0.1629 -0.0568 +12217SOD SOD59017 2.913 1.718 6.813 -0.1937 0.1101 -0.1414 +12218SOD SOD59018 0.077 5.639 3.079 -0.0992 0.2818 0.4234 +12219SOD SOD59019 3.772 3.439 6.735 0.1409 0.4600 -0.0355 +12220SOD SOD59020 6.689 2.888 7.609 0.3252 -0.2876 0.3417 +12221SOD SOD59021 2.517 3.853 2.792 0.2630 0.7182 -0.2329 +12222SOD SOD59022 1.572 3.990 3.215 0.2147 0.3677 0.2653 +12223SOD SOD59023 6.179 1.698 3.122 0.0120 0.0423 0.0877 +12224SOD SOD59024 3.430 1.939 2.920 -0.3264 0.3770 0.3252 +12225SOD SOD59025 4.831 7.460 7.509 -0.1601 0.3458 0.1736 +12226SOD SOD59026 0.113 0.157 7.377 0.1664 0.4809 -1.0460 +12227SOD SOD59027 4.730 2.177 8.152 0.0840 0.2552 0.7407 +12228SOD SOD59028 4.366 2.337 3.077 -0.0391 0.0564 -0.2208 +12229SOD SOD59029 1.790 2.177 7.852 0.1922 0.4671 0.2499 +12230SOD SOD59030 2.363 2.586 2.372 -0.2324 -0.2178 -0.6352 +12231SOD SOD59031 3.871 7.292 7.066 -0.2491 0.5870 -0.0426 +12232SOD SOD59032 0.761 6.984 6.708 -0.5242 -0.0604 0.6185 +12233SOD SOD59033 0.678 0.840 1.888 -0.4177 0.2294 0.3288 +12234SOD SOD59034 4.138 5.774 7.910 0.4300 0.2036 0.2416 +12235SOD SOD59035 6.462 7.250 3.089 -0.1050 -0.1187 0.5777 +12236SOD SOD59036 3.197 2.721 9.253 0.0773 0.0795 -0.4980 +12237SOD SOD59037 4.085 0.349 8.785 -0.3989 0.3349 0.4962 +12238SOD SOD59038 2.337 3.485 3.320 0.3829 -0.2755 0.4778 +12239SOD SOD59039 5.808 3.829 7.169 -0.2173 0.0321 -0.1624 +12240SOD SOD59040 2.073 3.151 9.643 -0.4034 0.2803 0.9369 + 7.54701 7.54701 10.10334 diff --git a/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/README.yaml b/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/README.yaml index 30f828858..407cdc4a7 100644 --- a/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/README.yaml +++ b/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/README.yaml @@ -1,9 +1,9 @@ -DOI: 10.5281/zenodo.8360345 +DOI: 10.5281/zenodo.13984206 SOFTWARE: gromacs TRJ: - - PC_CL_540Run.xtc TPR: -- - PC_CL_Run.gro +- - PC_CL_540Run.tpr PREEQTIME: 0 TIMELEFTOUT: 40 TEMPERATURE: 310 diff --git a/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/TOCLOrderParameters.json b/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/TOCLOrderParameters.json index 47325a6a7..2b1822d3d 100644 --- a/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/TOCLOrderParameters.json +++ b/Data/Simulations/06f/201/06f201c4956d80ad61631c22a3609537677e7b6b/8252ce028a849fbd420db6c3e53340889c0021d5/TOCLOrderParameters.json @@ -1 +1,443 @@ -{"M_1G3C4_M M_1G3C4H1_M": [[0.044409098391969576, 0.017851331658094848, 0.002324045428124873]], "M_1G3C4_M M_1G3C4H2_M": [[0.10977170936861075, 0.019709417147195023, 0.0025659475544600966]], "M_G3C5_M M_G3C5H1_M": [[0.1124649794961051, 0.025015992600173884, 0.0032568048337209866]], "M_2G3C4_M M_2G3C4H1_M": [[0.06013206402119143, 0.018483529771334224, 0.002406350612011639]], "M_2G3C4_M M_2G3C4H2_M": [[0.09443501517685766, 0.015390313183788279, 0.0020036481130512123]], "M_2G2C3_M M_2G2C3H1_M": [[-0.07959996520325129, 0.021796765893265912, 0.002837697214548254]], "M_2G2C3_M M_2G2C3H2_M": [[-0.10506842444105047, 0.017694885947693115, 0.0023036779314600502]], "M_2G1C3_M M_2G1C3H1_M": [[-0.23223646944234538, 0.017123975778149468, 0.002229351758219285]], "M_2G1C3_M M_2G1C3H2_M": [[-0.2021033118668285, 0.016203594834078534, 0.0021095283654231876]], "M_1G2C3_M M_1G2C3H1_M": [[-0.07859961082551882, 0.021340700798888144, 0.0027783225965748457]], "M_1G2C3_M M_1G2C3H2_M": [[-0.10405100289435186, 0.01908552770449332, 0.0024847240673423285]], "M_1G1C3_M M_1G1C3H1_M": [[-0.2292681398652378, 0.019338999064661116, 0.0025177232276874023]], "M_1G1C3_M M_1G1C3H2_M": [[-0.19806745280317478, 0.01949174874732308, 0.00253760954252583]], "M_2G2C4_M M_2G2C4H1_M": [[-0.19985475581981899, 0.014566499463381274, 0.0018963967019403635]], "M_2G2C4_M M_2G2C4H2_M": [[-0.20273383128235076, 0.01471368053881139, 0.0019155580458675965]], "M_2G2C5_M M_2G2C5H1_M": [[-0.2017982830205048, 0.013671233204867232, 0.0017798429627065436]], "M_2G2C5_M M_2G2C5H2_M": [[-0.20581845971322793, 0.013008650690929114, 0.0016935820667820034]], "M_2G2C6_M M_2G2C6H1_M": [[-0.21497927621783777, 0.012883006847480274, 0.0016772246316319537]], "M_2G2C6_M M_2G2C6H2_M": [[-0.21540783118023213, 0.013087569538417233, 0.0017038564255923434]], "M_2G2C7_M 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diff --git a/Data/Simulations/09c/1d5/09c1d59682d4fe06dbc642ec00481eb6249ec26f/9827da71c5d90fcd3398b521ffa3a3fb2966afb1/README.yaml b/Data/Simulations/09c/1d5/09c1d59682d4fe06dbc642ec00481eb6249ec26f/9827da71c5d90fcd3398b521ffa3a3fb2966afb1/README.yaml new file mode 100644 index 000000000..59e63fc29 --- /dev/null +++ b/Data/Simulations/09c/1d5/09c1d59682d4fe06dbc642ec00481eb6249ec26f/9827da71c5d90fcd3398b521ffa3a3fb2966afb1/README.yaml @@ -0,0 +1,49 @@ +DOI: 10.5281/zenodo.13933145 +TRJ: +- - TOCL_TMA_prod500ns.trr +TPR: +- - TOCL_TMA_prod500.tpr +GRO: +- - TOCL_TMA_prod500ns.gro +CPT: null +LOG: null +EDR: +- - TOCL_TMA_prod500ns.edr +TOP: +- - TOCL_TMA.top +SOFTWARE: gromacs +PREEQTIME: 100 +TIMELEFTOUT: 0 +TEMPERATURE: 303.15 +COMPOSITION: + TOCL: + NAME: TOCL2 + MAPPING: mappingTOCLcharmm.yaml + COUNT: + - 33 + - 33 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 4256 + TMA: + NAME: TMA + MAPPING: mappingTMAcharmmF.yaml + COUNT: 143 + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + COUNT: 11 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: TOCL_66_TMA_Cl_T303_32w/P +SOFTWARE_VERSION: 2023.2 +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 +PUBLICATION: null +TRAJECTORY_SIZE: 3790717992 +TRJLENGTH: 500100.0 +NUMBER_OF_ATOMS: 31578 +DATEOFRUNNING: 18/10/2024 +TYPEOFSYSTEM: lipid bilayer diff --git a/Data/Simulations/09c/1d5/09c1d59682d4fe06dbc642ec00481eb6249ec26f/9827da71c5d90fcd3398b521ffa3a3fb2966afb1/TOCLOrderParameters.json b/Data/Simulations/09c/1d5/09c1d59682d4fe06dbc642ec00481eb6249ec26f/9827da71c5d90fcd3398b521ffa3a3fb2966afb1/TOCLOrderParameters.json new file mode 100644 index 000000000..88a421d96 --- /dev/null +++ b/Data/Simulations/09c/1d5/09c1d59682d4fe06dbc642ec00481eb6249ec26f/9827da71c5d90fcd3398b521ffa3a3fb2966afb1/TOCLOrderParameters.json @@ -0,0 +1,443 @@ +{ + "M_G01_M M_G01H1_M": [ + [0.0665111, 0.0179707, 0.00222899] + ], + "M_G01_M M_G01H2_M": [ + [0.0960304, 0.021683, 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1707 1.942 2.824 3.991 1.1956 -0.5628 -0.2190 + 7TOCL2 CD9 1708 2.080 2.696 3.890 -0.1713 0.1360 0.1939 + 7TOCL2 H9X 1709 2.085 2.614 3.962 0.7347 -2.7310 -2.8746 + 7TOCL2 CD10 1710 2.092 2.664 3.756 0.3215 -0.0989 -0.4529 + 7TOCL2 H10X 1711 2.113 2.559 3.729 0.2584 -0.0866 -0.5529 + 7TOCL2 CD11 1712 2.081 2.760 3.641 0.3090 0.0891 -0.6712 + 7TOCL2 H11X 1713 2.057 2.864 3.671 0.3579 -0.0071 -0.2831 + 7TOCL2 H11Y 1714 1.991 2.728 3.584 1.0654 -1.5225 -1.0228 + 7TOCL2 CD12 1715 2.197 2.773 3.541 -0.3245 -0.5989 0.6745 + 7TOCL2 H12X 1716 2.156 2.840 3.462 -2.5214 -2.0036 0.5143 + 7TOCL2 H12Y 1717 2.221 2.675 3.494 -1.0528 -2.2971 3.5780 + 7TOCL2 CD13 1718 2.327 2.829 3.605 0.2954 -0.9863 -0.3845 + 7TOCL2 H13X 1719 2.416 2.799 3.547 0.8070 1.7503 -1.1329 + 7TOCL2 H13Y 1720 2.335 2.778 3.704 1.2080 -0.0239 0.0565 + 7TOCL2 CD14 1721 2.329 2.980 3.644 -0.0466 -0.4172 0.8719 + 7TOCL2 H14X 1722 2.432 2.998 3.682 -0.2116 -0.8929 1.5543 + 7TOCL2 H14Y 1723 2.242 2.989 3.712 -3.6015 -0.7406 -3.1989 + 7TOCL2 CD15 1724 2.327 3.082 3.519 0.6943 0.8068 -0.6245 + 7TOCL2 H15X 1725 2.227 3.064 3.476 0.5874 1.5250 -0.6801 + 7TOCL2 H15Y 1726 2.403 3.040 3.450 -0.6767 -0.1213 -1.6205 + 7TOCL2 CD16 1727 2.340 3.223 3.560 -0.2134 -0.4731 -0.0988 + 7TOCL2 H16X 1728 2.343 3.294 3.475 2.1620 -0.4772 -0.0675 + 7TOCL2 H16Y 1729 2.439 3.228 3.610 0.8256 -2.6078 -1.8249 + 7TOCL2 CD17 1730 2.252 3.274 3.683 -0.2002 -0.2946 -0.1551 + 7TOCL2 H17X 1731 2.279 3.233 3.782 2.2918 0.2931 -0.5251 + 7TOCL2 H17Y 1732 2.146 3.252 3.657 -0.5371 1.6396 -0.5842 + 7TOCL2 CD18 1733 2.270 3.424 3.689 0.2377 -0.8772 -0.0799 + 7TOCL2 H18X 1734 2.224 3.466 3.781 1.0919 -0.4960 0.1844 + 7TOCL2 H18Y 1735 2.220 3.476 3.604 -1.5127 -0.3562 1.2104 + 7TOCL2 H18Z 1736 2.377 3.454 3.689 0.3099 -1.1000 -0.9269 + 8TOCL2 C3 1737 1.657 4.775 4.482 0.6005 0.1839 -0.2757 + 8TOCL2 HG31 1738 1.739 4.847 4.500 -0.1662 0.4376 2.7689 + 8TOCL2 HG32 1739 1.597 4.810 4.395 -1.2531 1.1142 1.2975 + 8TOCL2 P3 1740 1.551 4.892 4.702 -0.3517 -0.1995 0.1820 + 8TOCL2 OP33 1741 1.679 4.938 4.757 0.2444 -1.1174 -0.1359 + 8TOCL2 OP34 1742 1.448 4.852 4.808 -0.5406 0.0660 0.7532 + 8TOCL2 OP31 1743 1.569 4.773 4.604 0.1357 0.6121 0.4101 + 8TOCL2 OP32 1744 1.496 5.001 4.606 -0.0526 0.0450 -0.5134 + 8TOCL2 C31 1745 1.361 5.027 4.574 0.4674 -0.3165 0.1769 + 8TOCL2 H31J 1746 1.286 4.971 4.634 0.6112 1.0664 1.7164 + 8TOCL2 H31K 1747 1.340 5.135 4.592 0.2774 0.1789 -2.5549 + 8TOCL2 C2 1748 1.722 4.636 4.456 0.0072 0.6437 -1.3245 + 8TOCL2 HG22 1749 1.634 4.569 4.456 2.3214 -2.5949 -1.2284 + 8TOCL2 OG12 1750 1.790 4.627 4.336 -0.1551 -0.0633 -0.0129 + 8TOCL2 HO12 1751 1.854 4.558 4.354 -1.6083 -1.2164 1.0270 + 8TOCL2 C1 1752 1.808 4.594 4.578 0.8941 -0.3127 -0.2188 + 8TOCL2 HG11 1753 1.745 4.604 4.669 1.7335 0.0884 0.3382 + 8TOCL2 HG12 1754 1.884 4.675 4.589 0.2637 0.4866 -1.5156 + 8TOCL2 P1 1755 2.006 4.429 4.531 0.0976 -0.0315 0.1071 + 8TOCL2 OP13 1756 2.105 4.529 4.572 0.4589 -0.2531 0.0201 + 8TOCL2 OP14 1757 2.034 4.291 4.567 -0.3852 -0.4173 0.0348 + 8TOCL2 OP11 1758 1.866 4.463 4.582 0.8865 -0.0245 0.2444 + 8TOCL2 OP12 1759 1.984 4.435 4.377 0.5236 -0.4650 0.1661 + 8TOCL2 C11 1760 2.082 4.391 4.285 0.0333 1.0435 -0.4403 + 8TOCL2 H11J 1761 2.069 4.280 4.287 -3.3007 1.3415 -0.1376 + 8TOCL2 H11K 1762 2.185 4.411 4.320 -0.6695 -0.2988 2.7885 + 8TOCL2 C12 1763 2.061 4.428 4.138 0.4794 0.1715 0.2444 + 8TOCL2 H12J 1764 2.073 4.538 4.134 -1.9577 0.4912 -0.1093 + 8TOCL2 O12 1765 1.930 4.388 4.095 -0.8696 -0.4027 0.3034 + 8TOCL2 CA1 1766 1.870 4.459 4.013 -0.4424 0.3657 -0.2407 + 8TOCL2 OA1 1767 1.910 4.573 3.976 -0.1016 0.0075 0.0902 + 8TOCL2 CA2 1768 1.748 4.387 3.967 0.1129 0.1420 0.7069 + 8TOCL2 H2A 1769 1.674 4.467 3.946 0.7482 0.3112 -1.0383 + 8TOCL2 H2B 1770 1.718 4.314 4.045 0.0034 -0.5226 0.0579 + 8TOCL2 C13 1771 2.172 4.358 4.051 0.3316 0.0309 0.5506 + 8TOCL2 H13J 1772 2.160 4.248 4.059 -0.8902 0.1406 0.4000 + 8TOCL2 H13K 1773 2.271 4.385 4.093 1.0001 -0.5873 -0.5953 + 8TOCL2 O13 1774 2.165 4.402 3.916 -0.3816 -0.8173 0.2564 + 8TOCL2 CB1 1775 2.200 4.525 3.879 -1.2515 -0.1259 -0.2929 + 8TOCL2 OB1 1776 2.255 4.612 3.944 -0.7033 -0.2157 -0.7339 + 8TOCL2 CB2 1777 2.146 4.560 3.735 0.5001 0.5318 -0.4987 + 8TOCL2 H2D 1778 2.041 4.594 3.745 0.8821 1.6799 -0.2622 + 8TOCL2 H2E 1779 2.143 4.462 3.682 -1.1784 0.6382 -0.6555 + 8TOCL2 C32 1780 1.333 5.002 4.418 -0.4074 0.8047 0.0858 + 8TOCL2 H32J 1781 1.345 4.891 4.422 4.3044 1.0559 -0.8039 + 8TOCL2 O32 1782 1.435 5.064 4.339 0.2639 -0.1642 0.7567 + 8TOCL2 CC1 1783 1.455 5.000 4.225 -0.4054 -0.6603 -0.3613 + 8TOCL2 OC1 1784 1.397 4.903 4.185 -0.2959 -0.1023 -0.5061 + 8TOCL2 CC2 1785 1.572 5.075 4.153 -0.1295 0.4069 0.8294 + 8TOCL2 H2R 1786 1.663 5.057 4.214 -1.0891 -2.6370 1.5317 + 8TOCL2 H2S 1787 1.539 5.181 4.148 -0.6059 0.2710 1.0256 + 8TOCL2 C33 1788 1.186 5.039 4.373 -0.5856 -1.1465 0.3689 + 8TOCL2 H33J 1789 1.156 4.979 4.284 -1.8551 0.2367 -0.1753 + 8TOCL2 H33K 1790 1.108 5.012 4.448 -0.8307 -2.6933 -0.3970 + 8TOCL2 O33 1791 1.192 5.181 4.340 0.1255 -0.4291 0.0989 + 8TOCL2 CD1 1792 1.070 5.236 4.324 0.2357 -0.0873 -0.3621 + 8TOCL2 OD1 1793 0.966 5.181 4.320 0.5159 -0.0645 0.4797 + 8TOCL2 CD2 1794 1.083 5.385 4.300 -0.3862 0.8958 -1.2611 + 8TOCL2 H2X 1795 1.065 5.447 4.391 2.4869 -0.6266 0.4697 + 8TOCL2 H2Y 1796 0.997 5.397 4.231 -1.6107 -0.1323 0.0277 + 8TOCL2 CA3 1797 1.761 4.301 3.839 1.0731 0.7089 0.0479 + 8TOCL2 H3A 1798 1.669 4.239 3.829 1.8712 -0.1720 -2.8202 + 8TOCL2 H3B 1799 1.850 4.237 3.856 0.3705 -0.6402 -1.1066 + 8TOCL2 CA4 1800 1.782 4.369 3.708 -0.2841 -0.4348 -0.9063 + 8TOCL2 H4A 1801 1.867 4.440 3.716 -0.6093 0.0980 -1.9789 + 8TOCL2 H4B 1802 1.699 4.437 3.679 0.8599 1.8771 0.8731 + 8TOCL2 CA5 1803 1.816 4.291 3.582 -0.5669 -0.0064 0.2968 + 8TOCL2 H5A 1804 1.854 4.355 3.500 -0.7447 1.1672 1.1020 + 8TOCL2 H5B 1805 1.734 4.223 3.551 1.2846 -2.5085 0.5755 + 8TOCL2 CA6 1806 1.922 4.187 3.613 -0.3452 0.0395 0.7745 + 8TOCL2 H6A 1807 1.876 4.104 3.670 -3.6380 0.6660 -0.7315 + 8TOCL2 H6B 1808 1.995 4.235 3.681 0.4783 -1.2409 0.8164 + 8TOCL2 CA7 1809 1.979 4.126 3.486 -0.2365 -0.3966 -0.5766 + 8TOCL2 H7A 1810 2.034 4.204 3.430 0.2139 -0.0970 0.2703 + 8TOCL2 H7B 1811 1.889 4.093 3.429 -0.8511 2.4822 -1.4283 + 8TOCL2 CA8 1812 2.090 4.013 3.515 -0.3187 -0.4557 -0.2462 + 8TOCL2 H8A 1813 2.181 4.053 3.564 -0.6511 -0.2556 0.2147 + 8TOCL2 H8B 1814 2.121 3.984 3.413 -1.0983 0.0015 -0.6211 + 8TOCL2 CA9 1815 2.033 3.892 3.586 -0.2447 -0.1372 0.7916 + 8TOCL2 H9A 1816 1.942 3.853 3.538 0.2680 -0.5970 0.1691 + 8TOCL2 CA10 1817 2.088 3.811 3.675 -0.6700 -0.1255 0.3656 + 8TOCL2 H10A 1818 2.024 3.727 3.704 0.2807 -0.6750 0.9133 + 8TOCL2 CA11 1819 2.217 3.829 3.746 -0.9905 0.0399 0.4103 + 8TOCL2 H11A 1820 2.299 3.866 3.682 -0.8117 -2.5400 -1.0057 + 8TOCL2 H11B 1821 2.260 3.734 3.785 -0.6645 0.1826 0.3946 + 8TOCL2 CA12 1822 2.193 3.929 3.865 0.1576 -0.1426 -0.2293 + 8TOCL2 H12A 1823 2.103 3.902 3.925 1.3587 -1.2729 1.1415 + 8TOCL2 H12B 1824 2.176 4.033 3.829 -1.8987 0.0371 1.0587 + 8TOCL2 CA13 1825 2.315 3.922 3.959 -0.3309 0.1485 0.2601 + 8TOCL2 H13A 1826 2.326 3.814 3.982 0.3828 0.1042 -0.2603 + 8TOCL2 H13B 1827 2.297 3.976 4.054 1.8783 2.2066 -0.3790 + 8TOCL2 CA14 1828 2.439 3.979 3.895 -0.6648 -0.2549 0.4990 + 8TOCL2 H14A 1829 2.462 3.935 3.796 -0.4592 0.3293 0.2850 + 8TOCL2 H14B 1830 2.518 3.946 3.967 -0.0794 -1.5280 -0.6916 + 8TOCL2 CA15 1831 2.428 4.130 3.884 0.3035 0.0458 -0.1850 + 8TOCL2 H15A 1832 2.435 4.171 3.987 -1.6190 1.2378 -0.4857 + 8TOCL2 H15B 1833 2.335 4.168 3.836 0.4164 0.7072 0.1116 + 8TOCL2 CA16 1834 2.535 4.198 3.795 0.2136 -0.0216 -0.5905 + 8TOCL2 H16A 1835 2.516 4.152 3.695 0.8791 -1.8818 0.0874 + 8TOCL2 H16B 1836 2.637 4.177 3.833 0.5583 1.6513 -0.5251 + 8TOCL2 CA17 1837 2.512 4.353 3.795 -0.2405 -0.2318 0.1205 + 8TOCL2 H17A 1838 2.533 4.382 3.900 -1.6534 -1.4999 0.7907 + 8TOCL2 H17B 1839 2.405 4.377 3.776 -0.9224 -0.6501 2.9683 + 8TOCL2 CA18 1840 2.603 4.435 3.704 -0.3544 0.2579 -0.0886 + 8TOCL2 H18A 1841 2.707 4.439 3.743 0.1801 -0.8438 -1.3071 + 8TOCL2 H18B 1842 2.562 4.537 3.687 -0.1808 0.5856 1.3427 + 8TOCL2 H18C 1843 2.603 4.391 3.602 -1.9255 -0.8201 0.3548 + 8TOCL2 CB3 1844 2.226 4.669 3.670 -0.4653 0.2221 -0.0912 + 8TOCL2 H3D 1845 2.336 4.651 3.666 -0.4627 0.4628 -1.6238 + 8TOCL2 H3E 1846 2.208 4.762 3.728 1.3755 -0.0631 1.0456 + 8TOCL2 CB4 1847 2.183 4.711 3.526 -0.2169 0.9578 0.2518 + 8TOCL2 H4D 1848 2.073 4.702 3.512 -0.1086 1.1240 -0.8341 + 8TOCL2 H4E 1849 2.219 4.628 3.460 -3.0420 -1.5211 1.5816 + 8TOCL2 CB5 1850 2.231 4.842 3.477 -0.1144 -0.0175 0.5340 + 8TOCL2 H5D 1851 2.339 4.842 3.503 -0.4372 -1.4695 1.9955 + 8TOCL2 H5E 1852 2.163 4.912 3.530 -1.9342 -0.9377 -0.4891 + 8TOCL2 CB6 1853 2.224 4.870 3.325 0.2433 -0.0325 0.2456 + 8TOCL2 H6D 1854 2.311 4.822 3.275 -0.1362 -0.4416 -0.0245 + 8TOCL2 H6E 1855 2.237 4.978 3.303 0.3633 -0.1934 -0.5061 + 8TOCL2 CB7 1856 2.091 4.838 3.266 0.2109 -0.3196 -0.3312 + 8TOCL2 H7D 1857 2.009 4.888 3.321 -0.6012 -0.1722 -1.6228 + 8TOCL2 H7E 1858 2.070 4.730 3.282 0.0389 -0.5694 -2.0457 + 8TOCL2 CB8 1859 2.060 4.881 3.115 0.2578 -0.5384 0.0719 + 8TOCL2 H8D 1860 2.122 4.823 3.042 -0.9351 -0.3380 -1.1363 + 8TOCL2 H8E 1861 2.077 4.990 3.113 -1.2507 -0.2861 -0.3774 + 8TOCL2 CB9 1862 1.915 4.873 3.079 0.3263 -0.5641 0.6347 + 8TOCL2 H9D 1863 1.845 4.876 3.164 0.7235 0.2302 0.9427 + 8TOCL2 CB10 1864 1.853 4.840 2.960 0.4305 0.3638 0.5874 + 8TOCL2 H10D 1865 1.743 4.828 2.966 0.5818 -1.2716 0.4792 + 8TOCL2 CB11 1866 1.931 4.815 2.827 -0.3877 -0.4177 -0.5752 + 8TOCL2 H11D 1867 2.038 4.794 2.848 0.1034 2.7977 0.6154 + 8TOCL2 H11E 1868 1.933 4.905 2.762 -1.0943 -1.1129 -1.5880 + 8TOCL2 CB12 1869 1.886 4.700 2.724 -0.0651 -0.7281 0.8105 + 8TOCL2 H12D 1870 1.968 4.678 2.653 -1.5218 -4.3411 0.0149 + 8TOCL2 H12E 1871 1.797 4.734 2.667 0.6188 -2.3971 -1.4057 + 8TOCL2 CB13 1872 1.833 4.567 2.792 -0.1420 -0.2587 0.1695 + 8TOCL2 H13D 1873 1.751 4.580 2.866 -0.9934 0.8661 -0.9129 + 8TOCL2 H13E 1874 1.926 4.524 2.835 0.3555 1.0895 0.5052 + 8TOCL2 CB14 1875 1.768 4.465 2.689 0.9575 0.1985 0.3852 + 8TOCL2 H14D 1876 1.703 4.525 2.622 0.5555 0.7967 1.2808 + 8TOCL2 H14E 1877 1.708 4.386 2.738 -0.9524 1.4262 0.1181 + 8TOCL2 CB15 1878 1.882 4.375 2.629 -0.0480 0.5035 0.0871 + 8TOCL2 H15D 1879 1.913 4.309 2.713 1.5392 0.9488 -0.1137 + 8TOCL2 H15E 1880 1.971 4.432 2.595 1.3735 -2.2385 -1.0677 + 8TOCL2 CB16 1881 1.836 4.302 2.501 -0.1709 0.3377 -0.4868 + 8TOCL2 H16D 1882 1.793 4.378 2.433 1.5000 -1.3845 -3.6698 + 8TOCL2 H16E 1883 1.749 4.237 2.524 -1.4314 1.0093 -3.0219 + 8TOCL2 CB17 1884 1.936 4.214 2.426 -0.3823 0.1872 0.5370 + 8TOCL2 H17D 1885 1.990 4.150 2.498 0.1560 -0.9861 -0.8624 + 8TOCL2 H17E 1886 2.019 4.272 2.380 0.7674 -2.6002 -1.1613 + 8TOCL2 CB18 1887 1.866 4.117 2.326 -0.2209 -0.3349 0.0606 + 8TOCL2 H18D 1888 1.827 4.170 2.237 -0.2127 -0.7089 -0.1679 + 8TOCL2 H18E 1889 1.778 4.072 2.376 0.0797 1.5975 2.5170 + 8TOCL2 H18F 1890 1.928 4.033 2.288 0.4667 -0.6773 1.8219 + 8TOCL2 CC3 1891 1.601 5.032 4.012 -0.5003 0.1323 -0.5191 + 8TOCL2 H3R 1892 1.678 5.100 3.971 0.7473 -0.4167 0.8157 + 8TOCL2 H3S 1893 1.514 5.041 3.943 -1.2243 -1.3503 0.1563 + 8TOCL2 CC4 1894 1.649 4.884 4.007 -0.1837 1.2201 0.0783 + 8TOCL2 H4R 1895 1.559 4.819 4.014 0.3842 0.3761 -0.2296 + 8TOCL2 H4S 1896 1.718 4.866 4.092 1.1200 0.4059 -1.0978 + 8TOCL2 CC5 1897 1.728 4.854 3.873 -0.5833 -0.8178 -0.6681 + 8TOCL2 H5R 1898 1.660 4.897 3.795 -0.6668 1.3922 0.5379 + 8TOCL2 H5S 1899 1.739 4.746 3.853 1.5937 -0.5420 -1.1862 + 8TOCL2 CC6 1900 1.868 4.922 3.859 -0.1904 -0.2266 0.4484 + 8TOCL2 H6R 1901 1.935 4.840 3.891 1.8240 0.1163 -2.5209 + 8TOCL2 H6S 1902 1.871 5.013 3.923 -1.5838 0.2759 -0.1498 + 8TOCL2 CC7 1903 1.918 4.945 3.717 0.9770 0.2068 -0.2083 + 8TOCL2 H7R 1904 1.910 4.850 3.660 1.6682 0.2332 -0.3546 + 8TOCL2 H7S 1905 2.023 4.980 3.724 0.7242 0.7807 0.8847 + 8TOCL2 CC8 1906 1.841 5.059 3.643 0.7254 -0.4823 0.2703 + 8TOCL2 H8R 1907 1.868 5.150 3.700 -0.4314 -1.4095 2.4384 + 8TOCL2 H8S 1908 1.732 5.036 3.650 0.3456 0.6468 -1.3256 + 8TOCL2 CC9 1909 1.870 5.069 3.498 0.5301 0.1016 -0.4733 + 8TOCL2 H9R 1910 1.978 5.068 3.480 1.1033 -1.3932 2.4994 + 8TOCL2 CC10 1911 1.787 5.081 3.393 -0.1843 -0.7169 0.2997 + 8TOCL2 H10R 1912 1.835 5.088 3.294 -0.8659 -2.4077 -0.1913 + 8TOCL2 CC11 1913 1.636 5.092 3.396 0.5933 0.7350 0.0275 + 8TOCL2 H11R 1914 1.605 5.194 3.427 0.1135 1.1072 -1.5929 + 8TOCL2 H11S 1915 1.597 5.022 3.473 1.2726 0.2418 -0.0710 + 8TOCL2 CC12 1916 1.564 5.057 3.267 0.0323 0.0316 -0.1778 + 8TOCL2 H12R 1917 1.583 4.951 3.237 2.3213 0.3911 -0.2111 + 8TOCL2 H12S 1918 1.614 5.101 3.178 0.0151 -0.9872 -0.7176 + 8TOCL2 CC13 1919 1.414 5.073 3.256 0.5195 0.3481 -0.2363 + 8TOCL2 H13R 1920 1.381 5.063 3.151 1.6471 1.1284 -0.6890 + 8TOCL2 H13S 1921 1.390 5.177 3.286 -0.2526 -0.1235 0.8848 + 8TOCL2 CC14 1922 1.334 4.980 3.342 -0.1008 -0.4709 -0.4798 + 8TOCL2 H14R 1923 1.368 5.000 3.446 3.5896 -1.2832 -1.3608 + 8TOCL2 H14S 1924 1.346 4.871 3.326 1.9744 -0.3894 0.1308 + 8TOCL2 CC15 1925 1.181 4.995 3.333 0.4929 0.5670 0.1460 + 8TOCL2 H15R 1926 1.144 4.980 3.229 -1.5945 0.1591 0.9109 + 8TOCL2 H15S 1927 1.165 5.100 3.367 0.4052 0.0944 1.6450 + 8TOCL2 CC16 1928 1.117 4.902 3.431 -0.0650 0.0597 -0.2572 + 8TOCL2 H16R 1929 1.187 4.816 3.431 -0.2537 -0.1230 1.2675 + 8TOCL2 H16S 1930 1.119 4.946 3.533 -2.5869 -0.6315 0.1583 + 8TOCL2 CC17 1931 0.983 4.857 3.397 -1.0460 1.0801 0.0054 + 8TOCL2 H17R 1932 0.972 4.835 3.289 0.3579 -0.0837 0.0598 + 8TOCL2 H17S 1933 0.906 4.936 3.411 -1.8424 0.9645 -2.9763 + 8TOCL2 CC18 1934 0.952 4.724 3.477 0.4818 -0.0188 -0.5177 + 8TOCL2 H18R 1935 1.023 4.639 3.462 -1.6701 -1.6067 -2.3639 + 8TOCL2 H18S 1936 0.946 4.764 3.580 -0.6801 0.7363 -0.8621 + 8TOCL2 H18T 1937 0.852 4.684 3.450 -0.5905 2.0219 0.2567 + 8TOCL2 CD3 1938 1.217 5.440 4.244 0.8852 0.4398 -0.7139 + 8TOCL2 H3X 1939 1.302 5.425 4.314 -1.4284 -3.6037 1.5883 + 8TOCL2 H3Y 1940 1.206 5.550 4.232 1.6176 0.7819 1.3427 + 8TOCL2 CD4 1941 1.250 5.390 4.099 0.2498 0.0297 -1.0730 + 8TOCL2 H4X 1942 1.174 5.432 4.030 -0.3693 0.9033 0.1123 + 8TOCL2 H4Y 1943 1.248 5.279 4.103 -0.9118 0.0476 -0.8443 + 8TOCL2 CD5 1944 1.384 5.452 4.054 0.2148 0.6469 1.0149 + 8TOCL2 H5X 1945 1.458 5.451 4.136 0.3880 1.3790 0.8734 + 8TOCL2 H5Y 1946 1.366 5.562 4.046 -1.8723 0.3900 1.5201 + 8TOCL2 CD6 1947 1.429 5.395 3.914 0.0801 0.2647 -1.2813 + 8TOCL2 H6X 1948 1.355 5.430 3.838 -2.1957 -0.7572 0.3416 + 8TOCL2 H6Y 1949 1.413 5.286 3.932 -0.3256 0.5311 0.1065 + 8TOCL2 CD7 1950 1.568 5.455 3.885 0.1160 -0.1242 -0.4664 + 8TOCL2 H7X 1951 1.624 5.470 3.979 0.8478 0.2945 -0.9615 + 8TOCL2 H7Y 1952 1.548 5.559 3.851 -0.7695 0.1881 0.9126 + 8TOCL2 CD8 1953 1.641 5.383 3.774 0.3056 0.5550 -0.3318 + 8TOCL2 H8X 1954 1.566 5.386 3.692 -0.7489 2.0103 0.6202 + 8TOCL2 H8Y 1955 1.646 5.279 3.815 -0.9313 0.5332 -0.1941 + 8TOCL2 CD9 1956 1.781 5.432 3.745 0.5896 -0.2933 0.2632 + 8TOCL2 H9X 1957 1.856 5.372 3.800 -0.1281 -1.7171 -0.2672 + 8TOCL2 CD10 1958 1.823 5.523 3.656 -0.0870 -0.8941 -0.3959 + 8TOCL2 H10X 1959 1.932 5.539 3.654 -0.0479 -1.1683 -0.5236 + 8TOCL2 CD11 1960 1.740 5.621 3.580 -0.0819 -0.0466 0.0028 + 8TOCL2 H11X 1961 1.788 5.721 3.584 -2.8570 1.3441 1.1597 + 8TOCL2 H11Y 1962 1.637 5.624 3.621 0.3379 2.5183 1.0909 + 8TOCL2 CD12 1963 1.737 5.592 3.428 0.0686 -0.2647 0.3640 + 8TOCL2 H12X 1964 1.838 5.558 3.396 -0.8361 -0.4959 -2.5455 + 8TOCL2 H12Y 1965 1.698 5.688 3.389 -0.7033 -1.2917 -1.5068 + 8TOCL2 CD13 1966 1.625 5.488 3.388 0.2172 -0.4117 0.8815 + 8TOCL2 H13X 1967 1.528 5.541 3.394 0.0140 -0.4383 -1.2491 + 8TOCL2 H13Y 1968 1.631 5.403 3.459 -1.0972 -1.1899 0.0976 + 8TOCL2 CD14 1969 1.638 5.425 3.245 -0.6607 -0.6302 -0.4852 + 8TOCL2 H14X 1970 1.592 5.501 3.178 -2.5044 -2.5638 -1.5314 + 8TOCL2 H14Y 1971 1.579 5.336 3.216 0.3399 -0.6665 -2.6063 + 8TOCL2 CD15 1972 1.784 5.401 3.198 -0.8850 -0.6338 0.2101 + 8TOCL2 H15X 1973 1.847 5.348 3.273 0.8085 0.5930 -0.2773 + 8TOCL2 H15Y 1974 1.838 5.498 3.196 -2.5609 0.3477 0.4784 + 8TOCL2 CD16 1975 1.804 5.307 3.086 -0.2174 0.5261 0.3243 + 8TOCL2 H16X 1976 1.750 5.213 3.110 0.3933 0.0621 -0.0524 + 8TOCL2 H16Y 1977 1.913 5.283 3.078 -0.5087 -0.5155 -0.9180 + 8TOCL2 CD17 1978 1.761 5.369 2.955 -0.2925 -0.1971 -0.5942 + 8TOCL2 H17X 1979 1.832 5.455 2.957 0.4941 -0.8430 0.2771 + 8TOCL2 H17Y 1980 1.656 5.405 2.959 -0.6778 -1.3753 0.6125 + 8TOCL2 CD18 1981 1.784 5.272 2.833 0.1255 1.1803 0.0616 + 8TOCL2 H18X 1982 1.724 5.315 2.751 0.7459 -1.3336 -1.8296 + 8TOCL2 H18Y 1983 1.734 5.178 2.865 -1.5366 1.5778 -1.2505 + 8TOCL2 H18Z 1984 1.888 5.266 2.795 0.3469 -1.0163 0.8647 + 9TOCL2 C3 1985 6.283 4.122 4.661 0.2013 -0.7489 0.2116 + 9TOCL2 HG31 1986 6.293 4.062 4.568 -0.5952 0.1270 -0.4488 + 9TOCL2 HG32 1987 6.185 4.104 4.709 -1.0869 0.3055 -1.9258 + 9TOCL2 P3 1988 6.198 4.342 4.549 -0.1131 0.0543 0.2458 + 9TOCL2 OP33 1989 6.256 4.476 4.518 0.2495 0.3307 -0.1657 + 9TOCL2 OP34 1990 6.067 4.330 4.615 0.9174 0.0370 0.3305 + 9TOCL2 OP31 1991 6.300 4.264 4.633 -0.1489 -0.3062 -0.6939 + 9TOCL2 OP32 1992 6.196 4.260 4.419 -0.4200 -0.1489 0.2177 + 9TOCL2 C31 1993 6.286 4.267 4.307 -0.5004 0.8087 0.0862 + 9TOCL2 H31J 1994 6.385 4.301 4.344 -0.3633 1.8777 -1.2055 + 9TOCL2 H31K 1995 6.290 4.166 4.260 -1.3174 1.5531 -1.6714 + 9TOCL2 C2 1996 6.399 4.069 4.759 0.0856 0.3652 0.0866 + 9TOCL2 HG22 1997 6.385 4.120 4.856 1.5423 2.5919 -0.7892 + 9TOCL2 OG12 1998 6.386 3.925 4.783 0.2079 0.4844 0.0664 + 9TOCL2 HO12 1999 6.404 3.890 4.695 -2.2952 -1.1999 0.1111 + 9TOCL2 C1 2000 6.542 4.112 4.708 0.5830 0.4938 0.1249 + 9TOCL2 HG11 2001 6.546 4.075 4.604 2.7890 -0.8614 0.5999 + 9TOCL2 HG12 2002 6.620 4.049 4.758 1.1099 -0.4589 -1.8182 + 9TOCL2 P1 2003 6.702 4.310 4.674 -0.5449 -0.1254 0.1538 + 9TOCL2 OP13 2004 6.710 4.446 4.734 0.0715 -0.3562 0.1957 + 9TOCL2 OP14 2005 6.811 4.216 4.705 0.2215 0.5638 1.0132 + 9TOCL2 OP11 2006 6.568 4.253 4.727 0.9397 -0.5110 0.2514 + 9TOCL2 OP12 2007 6.686 4.327 4.522 0.1469 -0.5533 -0.1301 + 9TOCL2 C11 2008 6.669 4.217 4.433 -0.9178 0.0703 0.8158 + 9TOCL2 H11J 2009 6.567 4.175 4.428 -1.8577 2.1855 1.3283 + 9TOCL2 H11K 2010 6.743 4.137 4.455 -0.1588 0.6733 0.5193 + 9TOCL2 C12 2011 6.704 4.249 4.279 -1.5344 0.1259 -0.7087 + 9TOCL2 H12J 2012 6.615 4.302 4.239 -1.6578 0.5186 0.0727 + 9TOCL2 O12 2013 6.732 4.124 4.206 -0.0818 0.2550 0.6075 + 9TOCL2 CA1 2014 6.630 4.046 4.187 0.0734 1.2420 -0.3900 + 9TOCL2 OA1 2015 6.512 4.073 4.211 0.3068 -0.3207 -0.2177 + 9TOCL2 CA2 2016 6.667 3.909 4.115 0.1321 -0.1351 -0.5216 + 9TOCL2 H2A 2017 6.681 3.843 4.203 -0.7891 2.5670 1.8099 + 9TOCL2 H2B 2018 6.766 3.921 4.068 -0.5846 -2.0985 -2.7227 + 9TOCL2 C13 2019 6.833 4.358 4.274 0.6703 0.4142 -0.2356 + 9TOCL2 H13J 2020 0.005 4.320 4.332 1.5861 1.8848 -0.5853 + 9TOCL2 H13K 2021 6.798 4.450 4.326 0.6586 -0.0357 0.5710 + 9TOCL2 O13 2022 6.878 4.386 4.140 0.3976 0.1974 0.2556 + 9TOCL2 CB1 2023 6.805 4.486 4.076 0.3800 -0.3918 0.1204 + 9TOCL2 OB1 2024 6.700 4.527 4.116 -0.4514 0.0474 -0.2343 + 9TOCL2 CB2 2025 6.877 4.538 3.955 -1.1294 0.3729 -0.2520 + 9TOCL2 H2D 2026 6.826 4.625 3.907 1.2656 1.0186 -1.8021 + 9TOCL2 H2E 2027 6.882 4.451 3.886 -1.8444 1.2068 -1.3893 + 9TOCL2 C32 2028 6.250 4.364 4.197 -0.1795 -0.3027 -0.0152 + 9TOCL2 H32J 2029 6.224 4.457 4.253 0.7564 -0.7191 1.1502 + 9TOCL2 O32 2030 6.133 4.305 4.132 -0.1075 -0.4377 -0.1244 + 9TOCL2 CC1 2031 6.030 4.380 4.105 1.0468 -0.0401 0.5259 + 9TOCL2 OC1 2032 6.028 4.500 4.131 0.3671 0.2645 0.2610 + 9TOCL2 CC2 2033 5.912 4.311 4.029 0.7663 -0.3306 -0.4721 + 9TOCL2 H2R 2034 5.874 4.220 4.079 1.4132 -0.3162 0.0600 + 9TOCL2 H2S 2035 5.961 4.284 3.932 -0.6757 1.1114 -1.6669 + 9TOCL2 C33 2036 6.360 4.385 4.096 0.0614 -0.1747 -0.2307 + 9TOCL2 H33J 2037 6.455 4.422 4.139 -1.1777 2.2656 0.5948 + 9TOCL2 H33K 2038 6.386 4.286 4.051 0.1707 0.3813 -1.4423 + 9TOCL2 O33 2039 6.320 4.463 3.983 -0.3634 0.4623 -0.5981 + 9TOCL2 CD1 2040 6.313 4.596 3.998 -0.5862 0.4172 -0.4034 + 9TOCL2 OD1 2041 6.339 4.660 4.098 -0.3621 0.1136 0.2820 + 9TOCL2 CD2 2042 6.286 4.653 3.857 -0.2502 -0.9238 -0.0121 + 9TOCL2 H2X 2043 6.177 4.639 3.839 -0.2086 0.1691 -1.2736 + 9TOCL2 H2Y 2044 6.336 4.590 3.779 -0.9665 -2.5246 0.7732 + 9TOCL2 CA3 2045 6.570 3.857 4.008 -0.4651 -0.1910 -0.2872 + 9TOCL2 H3A 2046 6.470 3.864 4.055 -0.5647 -0.5152 -0.4543 + 9TOCL2 H3B 2047 6.585 3.752 3.978 -0.0023 0.2280 -1.6141 + 9TOCL2 CA4 2048 6.581 3.936 3.871 0.4342 -0.5072 0.2472 + 9TOCL2 H4A 2049 6.506 3.900 3.798 2.2547 -1.1498 -1.3823 + 9TOCL2 H4B 2050 6.678 3.922 3.819 1.4099 -2.7083 2.4340 + 9TOCL2 CA5 2051 6.560 4.081 3.884 -0.5278 -0.6056 -0.1876 + 9TOCL2 H5A 2052 6.635 4.127 3.951 -1.4912 2.1169 -0.8691 + 9TOCL2 H5B 2053 6.474 4.115 3.945 2.3536 1.1344 3.2609 + 9TOCL2 CA6 2054 6.560 4.148 3.741 -0.1995 -0.2342 -0.5374 + 9TOCL2 H6A 2055 6.472 4.126 3.676 -0.2988 2.1191 -1.2872 + 9TOCL2 H6B 2056 6.652 4.115 3.689 -0.3408 1.0921 -1.6866 + 9TOCL2 CA7 2057 6.572 4.301 3.741 -0.1489 0.0567 0.1593 + 9TOCL2 H7A 2058 6.657 4.328 3.807 -0.7016 -1.5418 1.6011 + 9TOCL2 H7B 2059 6.483 4.346 3.790 -0.8568 2.2174 -2.8233 + 9TOCL2 CA8 2060 6.575 4.360 3.597 0.6295 1.0563 0.5364 + 9TOCL2 H8A 2061 6.553 4.468 3.608 0.9475 0.9715 2.2686 + 9TOCL2 H8B 2062 6.487 4.303 3.560 0.6241 0.2309 1.7296 + 9TOCL2 CA9 2063 6.699 4.344 3.513 0.1068 0.6269 -0.1718 + 9TOCL2 H9A 2064 6.789 4.368 3.572 0.7303 -0.6721 -0.5444 + 9TOCL2 CA10 2065 6.700 4.318 3.382 0.1012 -0.3723 -0.9668 + 9TOCL2 H10A 2066 6.798 4.314 3.332 0.6475 2.5408 -0.2980 + 9TOCL2 CA11 2067 6.591 4.286 3.284 -0.0743 -0.0732 -0.0295 + 9TOCL2 H11A 2068 6.578 4.370 3.212 3.7947 1.5638 0.9124 + 9TOCL2 H11B 2069 6.498 4.288 3.345 0.7016 -1.3019 1.2420 + 9TOCL2 CA12 2070 6.608 4.153 3.202 0.4102 -1.2023 -0.0310 + 9TOCL2 H12A 2071 6.672 4.180 3.115 0.5425 1.2295 0.7594 + 9TOCL2 H12B 2072 6.508 4.135 3.159 -0.0527 0.5764 0.2049 + 9TOCL2 CA13 2073 6.647 4.025 3.277 0.0956 0.2303 0.2089 + 9TOCL2 H13A 2074 6.742 4.054 3.327 -0.0719 -0.4882 0.9580 + 9TOCL2 H13B 2075 6.680 3.942 3.210 0.4509 0.6710 -0.1697 + 9TOCL2 CA14 2076 6.533 3.985 3.371 -0.0597 -0.1638 0.0179 + 9TOCL2 H14A 2077 6.508 4.085 3.414 2.4868 0.9842 -0.9972 + 9TOCL2 H14B 2078 6.584 3.928 3.451 1.2233 -2.1404 -2.1059 + 9TOCL2 CA15 2079 6.435 3.886 3.312 -0.7689 -0.3271 0.0351 + 9TOCL2 H15A 2080 6.494 3.796 3.285 2.0938 2.0920 -2.6783 + 9TOCL2 H15B 2081 6.386 3.935 3.225 0.4821 3.5379 1.3074 + 9TOCL2 CA16 2082 6.338 3.839 3.417 -0.9775 -0.0729 0.0301 + 9TOCL2 H16A 2083 6.280 3.930 3.443 0.0884 0.5621 0.2368 + 9TOCL2 H16B 2084 6.400 3.816 3.506 1.8399 -1.1221 -2.0349 + 9TOCL2 CA17 2085 6.263 3.716 3.376 0.0100 0.0109 -0.1107 + 9TOCL2 H17A 2086 6.329 3.629 3.356 -2.4944 -1.6853 -1.5341 + 9TOCL2 H17B 2087 6.190 3.732 3.294 -1.0328 0.5411 0.8917 + 9TOCL2 CA18 2088 6.176 3.663 3.494 -0.7284 0.1077 0.4174 + 9TOCL2 H18A 2089 6.240 3.610 3.568 -0.5321 -0.7457 -0.3456 + 9TOCL2 H18B 2090 6.114 3.578 3.461 0.8171 -0.1782 -2.0022 + 9TOCL2 H18C 2091 6.108 3.739 3.538 -0.9278 0.5452 -0.6199 + 9TOCL2 CB3 2092 0.110 4.591 3.990 0.7684 0.3375 -0.2026 + 9TOCL2 H3D 2093 0.161 4.516 4.055 2.0904 1.2581 -0.1421 + 9TOCL2 H3E 2094 0.094 4.684 4.047 -0.8445 -0.0751 0.0634 + 9TOCL2 CB4 2095 0.180 4.625 3.860 -0.4797 -0.4742 -0.3730 + 9TOCL2 H4D 2096 0.112 4.701 3.814 -1.6690 -1.1230 0.2519 + 9TOCL2 H4E 2097 0.177 4.533 3.797 1.3268 1.5256 -3.6676 + 9TOCL2 CB5 2098 0.322 4.679 3.878 0.4926 0.3995 -0.1258 + 9TOCL2 H5D 2099 0.376 4.612 3.949 -1.4763 0.3482 1.3934 + 9TOCL2 H5E 2100 0.315 4.775 3.932 0.4375 -0.5333 1.6167 + 9TOCL2 CB6 2101 0.392 4.712 3.745 0.1797 -0.0824 -0.3540 + 9TOCL2 H6D 2102 0.318 4.765 3.682 0.8596 0.9825 -0.2817 + 9TOCL2 H6E 2103 0.430 4.624 3.689 -1.7202 -1.3723 0.3042 + 9TOCL2 CB7 2104 0.509 4.813 3.769 -0.3024 0.1387 -0.6735 + 9TOCL2 H7D 2105 0.585 4.768 3.836 0.7605 3.2658 0.3985 + 9TOCL2 H7E 2106 0.477 4.906 3.821 3.3744 0.3326 1.5816 + 9TOCL2 CB8 2107 0.583 4.837 3.634 -0.0137 0.3592 -0.2896 + 9TOCL2 H8D 2108 0.522 4.897 3.562 1.7847 4.1994 1.1155 + 9TOCL2 H8E 2109 0.606 4.735 3.598 1.0873 -0.2817 2.0895 + 9TOCL2 CB9 2110 0.710 4.908 3.678 -0.0492 0.8273 0.1640 + 9TOCL2 H9D 2111 0.779 4.841 3.731 -1.7601 -0.3544 0.9874 + 9TOCL2 CB10 2112 0.734 5.040 3.662 0.5482 -0.3679 0.3738 + 9TOCL2 H10D 2113 0.820 5.090 3.708 -1.2642 0.9324 2.5952 + 9TOCL2 CB11 2114 0.633 5.140 3.616 0.2382 0.1438 0.6755 + 9TOCL2 H11D 2115 0.660 5.237 3.662 2.3858 0.5565 -1.2354 + 9TOCL2 H11E 2116 0.531 5.102 3.640 0.1200 -0.0927 -0.1464 + 9TOCL2 CB12 2117 0.624 5.156 3.463 -0.4148 -0.0825 0.6800 + 9TOCL2 H12D 2118 0.604 5.060 3.411 0.8603 0.1182 -0.2350 + 9TOCL2 H12E 2119 0.718 5.196 3.418 -1.5641 1.3250 -0.5600 + 9TOCL2 CB13 2120 0.525 5.267 3.412 -0.2390 -0.4612 -0.0406 + 9TOCL2 H13D 2121 0.575 5.360 3.446 -0.8095 -0.6361 1.3728 + 9TOCL2 H13E 2122 0.425 5.268 3.460 -0.0294 -0.1858 0.4017 + 9TOCL2 CB14 2123 0.500 5.267 3.257 -0.5379 0.0699 0.1194 + 9TOCL2 H14D 2124 0.603 5.263 3.216 0.3364 0.8632 2.1439 + 9TOCL2 H14E 2125 0.452 5.361 3.224 -1.0648 0.1618 1.1083 + 9TOCL2 CB15 2126 0.403 5.153 3.214 -0.7540 0.3200 -0.2581 + 9TOCL2 H15D 2127 0.307 5.162 3.269 0.2836 -1.3945 1.9753 + 9TOCL2 H15E 2128 0.449 5.054 3.237 1.6011 1.5181 0.5396 + 9TOCL2 CB16 2129 0.383 5.147 3.061 -0.2125 0.3848 -0.8708 + 9TOCL2 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3.425 2.640 0.198 -1.3774 1.2412 0.1022 + 86TIP3 OH216404 6.130 3.971 0.353 0.1422 0.5995 -0.3176 + 86TIP3 H116405 6.220 3.944 0.335 -0.5497 -1.3931 -1.0409 + 86TIP3 H216406 6.138 4.058 0.392 2.4458 -0.0958 0.9002 + 87TIP3 OH216407 5.170 1.901 0.854 -0.0247 -0.5151 -0.1659 + 87TIP3 H116408 5.182 1.946 0.938 0.8215 -2.4530 0.7941 + 87TIP3 H216409 5.081 1.925 0.827 0.4212 1.8387 0.1809 + 88TIP3 OH216410 1.711 0.047 5.890 -0.0370 -0.0394 -0.5596 + 88TIP3 H116411 1.766 6.903 5.838 1.1568 0.9988 -0.5279 + 88TIP3 H216412 1.725 0.134 5.851 -1.1167 0.3566 -0.0962 + 89TIP3 OH216413 6.304 1.454 0.105 0.3547 0.0972 0.8453 + 89TIP3 H116414 6.371 1.466 0.171 -0.8878 1.8752 1.9046 + 89TIP3 H216415 6.301 1.539 0.059 -1.2031 0.1183 0.9239 + 90TIP3 OH216416 6.519 3.047 5.797 0.0979 -0.1075 0.3169 + 90TIP3 H116417 6.557 2.998 5.871 -0.0101 -2.5055 -1.0997 + 90TIP3 H216418 6.441 2.997 5.773 0.9049 -0.2796 -2.2814 + 91TIP3 OH216419 0.629 1.334 0.573 -0.0455 -0.1547 -0.2324 + 91TIP3 H116420 0.598 1.416 0.609 0.2143 0.1221 -0.6286 + 91TIP3 H216421 0.700 1.307 0.631 0.9731 0.7422 -1.0128 + 92TIP3 OH216422 5.656 5.085 6.249 0.3150 -0.5537 0.1717 + 92TIP3 H116423 5.657 5.076 6.344 -1.6549 0.2691 0.3152 + 92TIP3 H216424 5.581 5.142 6.231 0.2066 -1.2820 -1.9222 + 93TIP3 OH216425 1.010 3.478 6.049 -0.2719 -0.4529 -0.0366 + 93TIP3 H116426 0.975 3.422 5.979 0.1116 -1.6887 0.7405 + 93TIP3 H216427 1.105 3.468 6.042 -0.2222 -0.3585 0.4707 + 94TIP3 OH216428 0.862 5.177 5.882 0.2844 0.3726 0.4354 + 94TIP3 H116429 0.914 5.195 5.803 1.2030 0.2797 1.0026 + 94TIP3 H216430 0.907 5.102 5.923 1.3820 2.0008 2.3883 + 95TIP3 OH216431 1.553 6.667 6.154 0.1655 0.2286 0.1341 + 95TIP3 H116432 1.547 6.670 6.058 1.5394 0.0567 0.0197 + 95TIP3 H216433 1.501 6.591 6.179 -1.0605 0.8657 -0.3690 + 96TIP3 OH216434 1.283 4.569 0.895 0.5425 -0.4398 -0.2761 + 96TIP3 H116435 1.368 4.604 0.866 0.3623 -1.1874 -1.8156 + 96TIP3 H216436 1.250 4.634 0.956 1.1466 1.0582 -1.4808 + 97TIP3 OH216437 0.822 1.207 0.040 0.3412 -0.2688 0.2474 + 97TIP3 H116438 0.866 1.291 0.031 -0.1094 0.0901 1.2501 + 97TIP3 H216439 0.761 1.219 0.113 0.1806 -1.4221 0.3295 + 98TIP3 OH216440 1.230 1.565 0.727 -0.3966 0.0564 -0.2365 + 98TIP3 H116441 1.200 1.656 0.727 0.8368 0.5051 -1.7787 + 98TIP3 H216442 1.150 1.514 0.712 -0.6536 1.1771 -3.6051 + 99TIP3 OH216443 3.252 1.139 0.286 -0.0232 0.0338 -0.3104 + 99TIP3 H116444 3.273 1.101 0.201 1.0468 -1.5263 0.6033 + 99TIP3 H216445 3.172 1.189 0.271 0.5250 0.3834 -2.3716 + 100TIP3 OH216446 5.714 5.645 0.104 -0.1563 0.0013 0.0581 + 100TIP3 H116447 5.650 5.633 0.034 -0.8701 -2.3961 1.0043 + 100TIP3 H216448 5.677 5.597 0.178 1.4682 0.8598 1.4850 + 101TIP3 OH216449 1.430 0.487 0.160 -0.1800 0.1694 -0.0624 + 101TIP3 H116450 1.469 0.529 0.084 0.6695 -2.2431 -1.0750 + 101TIP3 H216451 1.501 0.483 0.224 0.4462 -1.5967 -0.8052 + 102TIP3 OH216452 4.639 4.360 0.502 -0.3601 -0.1267 0.0794 + 102TIP3 H116453 4.673 4.330 0.586 -2.2053 -1.0790 0.5422 + 102TIP3 H216454 4.593 4.285 0.466 -2.6423 1.2495 -0.0994 + 103TIP3 OH216455 1.559 2.175 1.010 -0.2423 0.1295 0.0626 + 103TIP3 H116456 1.504 2.238 0.963 -0.4238 1.3169 1.7510 + 103TIP3 H216457 1.578 2.218 1.094 0.9097 -1.4502 0.6663 + 104TIP3 OH216458 0.511 3.282 0.579 -0.0304 0.4624 0.0998 + 104TIP3 H116459 0.536 3.195 0.549 1.8680 0.0744 2.5009 + 104TIP3 H216460 0.584 3.338 0.553 -1.1427 1.3594 -1.2459 + 105TIP3 OH216461 1.147 2.383 1.464 0.1941 0.3823 -0.5372 + 105TIP3 H116462 1.187 2.370 1.550 0.4183 5.2154 0.3575 + 105TIP3 H216463 1.065 2.334 1.469 1.5042 -1.8307 1.2722 + 106TIP3 OH216464 0.525 1.825 1.124 0.2149 0.0256 0.0477 + 106TIP3 H116465 0.516 1.850 1.216 -0.1028 1.0720 -0.2476 + 106TIP3 H216466 0.572 1.742 1.126 1.2000 0.5731 1.1139 + 107TIP3 OH216467 2.113 1.717 1.083 0.3479 -0.3335 -0.6545 + 107TIP3 H116468 2.066 1.684 1.160 0.8989 -0.9093 -0.5525 + 107TIP3 H216469 2.184 1.654 1.070 1.7828 1.1050 -0.1192 + 108TIP3 OH216470 5.254 5.610 5.290 0.3980 -0.0993 -0.0526 + 108TIP3 H116471 5.244 5.515 5.289 -1.6397 0.0616 0.1684 + 108TIP3 H216472 5.167 5.643 5.313 1.6411 1.7658 2.4771 + 109TIP3 OH216473 4.810 2.557 0.806 0.1191 -0.2452 -0.1146 + 109TIP3 H116474 4.860 2.636 0.826 -0.1419 -0.1190 0.0419 + 109TIP3 H216475 4.780 2.569 0.716 0.5039 -0.3929 -0.2638 + 110TIP3 OH216476 1.353 6.406 5.370 0.3254 0.2003 0.0547 + 110TIP3 H116477 1.302 6.386 5.292 -1.8524 -0.8056 1.6479 + 110TIP3 H216478 1.325 6.494 5.395 -0.8452 -0.4126 1.0184 + 111TIP3 OH216479 5.513 1.568 0.761 0.3196 -0.2769 0.0138 + 111TIP3 H116480 5.420 1.576 0.781 0.5895 -0.0944 1.2256 + 111TIP3 H216481 5.558 1.590 0.842 1.5402 2.9946 -1.3817 + 112TIP3 OH216482 3.491 2.979 0.667 -0.2942 -0.3891 -0.3125 + 112TIP3 H116483 3.437 2.901 0.678 0.4964 -0.8343 0.6015 + 112TIP3 H216484 3.445 3.048 0.714 0.0393 -0.8307 0.6885 + 113TIP3 OH216485 0.045 2.726 1.778 0.4862 -0.2899 0.4135 + 113TIP3 H116486 0.013 2.670 1.707 0.8958 0.0017 -0.0083 + 113TIP3 H216487 0.139 2.735 1.762 0.2036 1.7870 -0.4744 + 114TIP3 OH216488 6.859 4.024 6.356 -0.0464 -0.1500 0.6048 + 114TIP3 H116489 6.780 4.078 6.348 0.2348 0.0808 -0.9250 + 114TIP3 H216490 6.895 4.022 6.267 0.1100 -2.6285 0.6731 + 115TIP3 OH216491 5.093 3.923 0.244 0.4708 -0.5983 -0.4375 + 115TIP3 H116492 5.099 3.828 0.229 1.3645 -0.6756 0.2952 + 115TIP3 H216493 5.022 3.933 0.307 -0.4871 -0.6460 -1.4709 + 116TIP3 OH216494 6.197 3.286 0.778 -0.1180 -0.3825 0.6717 + 116TIP3 H116495 6.242 3.249 0.853 2.5186 1.2186 0.0223 + 116TIP3 H216496 6.206 3.220 0.709 2.0740 0.1956 0.3286 + 117TIP3 OH216497 1.555 1.007 5.704 -0.3641 0.4351 -0.0217 + 117TIP3 H116498 1.631 0.974 5.656 -0.2448 1.4982 -0.6030 + 117TIP3 H216499 1.496 1.038 5.635 -0.8850 0.5299 0.4660 + 118TIP3 OH216500 6.203 2.222 5.345 0.0066 0.3640 -0.0123 + 118TIP3 H116501 6.171 2.208 5.434 -1.2121 0.1886 -0.4649 + 118TIP3 H216502 6.124 2.227 5.291 0.7370 0.1365 -1.1379 + 119TIP3 OH216503 2.221 4.127 4.469 -0.2473 -0.3295 -0.2768 + 119TIP3 H116504 2.186 4.044 4.503 0.4652 -0.4971 0.0605 + 119TIP3 H216505 2.162 4.194 4.504 0.7472 -0.4517 1.7182 + 120TIP3 OH216506 0.171 2.383 0.998 -0.0933 0.0107 -0.1464 + 120TIP3 H116507 0.232 2.339 0.939 0.7026 0.8873 0.0026 + 120TIP3 H216508 0.178 2.334 1.081 0.9523 0.5318 0.0864 + 121TIP3 OH216509 2.834 4.716 5.051 0.7908 0.1524 -0.0023 + 121TIP3 H116510 2.913 4.728 4.998 0.3717 -0.5774 -0.8017 + 121TIP3 H216511 2.772 4.673 4.993 0.5759 -1.3690 1.2819 + 122TIP3 OH216512 0.154 3.721 5.410 -0.2206 -0.0654 -0.3243 + 122TIP3 H116513 0.200 3.787 5.461 -0.0367 -0.6141 0.2329 + 122TIP3 H216514 0.128 3.767 5.329 0.8486 0.3868 -0.4319 + 123TIP3 OH216515 6.768 2.832 1.392 -0.4864 0.2762 0.2556 + 123TIP3 H116516 6.689 2.883 1.413 -1.0472 -1.1836 1.8913 + 123TIP3 H216517 6.798 2.798 1.476 0.2231 -1.5773 -0.7019 + 124TIP3 OH216518 6.099 4.783 4.872 0.3120 -0.3857 -0.1989 + 124TIP3 H116519 6.146 4.753 4.795 -0.6386 0.1762 -1.0140 + 124TIP3 H216520 6.012 4.745 4.864 -0.7236 1.9644 -0.9240 + 125TIP3 OH216521 0.312 5.674 6.281 0.9188 0.2438 -0.3430 + 125TIP3 H116522 0.220 5.664 6.304 1.0017 -0.2044 -0.1989 + 125TIP3 H216523 0.343 5.747 6.334 0.6658 0.3379 -0.3280 + 126TIP3 OH216524 4.413 3.988 6.040 0.0659 0.1948 0.5288 + 126TIP3 H116525 4.334 3.935 6.042 -0.3745 0.7602 -0.9356 + 126TIP3 H216526 4.382 4.077 6.022 0.8321 0.8879 2.4012 + 127TIP3 OH216527 3.050 1.847 6.404 0.0073 -0.2686 -0.1369 + 127TIP3 H116528 3.138 1.869 0.022 -0.2338 2.4109 -1.0523 + 127TIP3 H216529 3.048 1.752 6.400 1.8496 -0.5443 2.7855 + 128TIP3 OH216530 0.159 6.118 6.348 -0.1006 -0.0476 0.5106 + 128TIP3 H116531 0.094 6.071 6.296 -1.7052 -0.1851 2.5460 + 128TIP3 H216532 0.213 6.050 6.387 0.2188 0.0101 0.1859 + 129TIP3 OH216533 5.710 2.335 0.920 0.2596 0.1319 0.0239 + 129TIP3 H116534 5.652 2.265 0.950 0.6829 -0.5262 -0.6630 + 129TIP3 H216535 5.652 2.397 0.875 0.0110 -0.2440 -0.1754 + 130TIP3 OH216536 2.505 2.213 0.900 0.1083 -0.3884 0.3497 + 130TIP3 H116537 2.483 2.127 0.934 -0.0524 -0.4597 0.0620 + 130TIP3 H216538 2.588 2.235 0.943 -0.2342 -0.3589 0.9960 + 131TIP3 OH216539 5.612 4.074 0.671 -0.2059 0.3403 -0.1296 + 131TIP3 H116540 5.609 4.086 0.766 0.6193 -1.5072 0.1645 + 131TIP3 H216541 5.559 4.147 0.637 -0.7752 0.8750 1.7354 + 132TIP3 OH216542 5.725 4.894 1.167 0.1203 0.0219 -0.4329 + 132TIP3 H116543 5.673 4.830 1.215 -1.4614 1.2820 -0.3757 + 132TIP3 H216544 5.701 4.978 1.205 0.6597 0.8400 -1.8228 + 133TIP3 OH216545 6.184 1.656 6.311 0.4122 -0.0973 -0.2400 + 133TIP3 H116546 6.205 1.606 6.232 -0.2034 -0.1296 -0.3853 + 133TIP3 H216547 6.162 1.743 6.279 0.9503 0.1215 -0.0308 + 134TIP3 OH216548 4.558 1.824 5.353 -0.0334 -0.5433 -0.6944 + 134TIP3 H116549 4.531 1.911 5.325 1.6091 0.9368 1.8532 + 134TIP3 H216550 4.578 1.777 5.272 0.4183 1.9371 -2.1097 + 135TIP3 OH216551 2.832 4.175 5.352 -0.0196 -0.7131 0.2058 + 135TIP3 H116552 2.871 4.206 5.271 -0.6061 0.4676 0.3608 + 135TIP3 H216553 2.897 4.114 5.388 0.4029 -0.9662 -0.9511 + 136TIP3 OH216554 2.821 1.107 5.065 0.3927 -0.2825 -0.3774 + 136TIP3 H116555 2.829 1.015 5.040 -1.0437 -0.7297 0.6431 + 136TIP3 H216556 2.802 1.105 5.159 -0.2360 1.0271 -0.4470 + 137TIP3 OH216557 1.197 3.057 5.738 0.6158 0.1127 -0.0829 + 137TIP3 H116558 1.119 3.047 5.683 -0.7305 1.3814 1.5142 + 137TIP3 H216559 1.266 3.014 5.687 -0.7055 0.5030 -2.3791 + 138TIP3 OH216560 4.498 5.561 5.098 -0.5249 0.3106 0.6411 + 138TIP3 H116561 4.534 5.529 5.016 -0.3809 0.0567 0.8025 + 138TIP3 H216562 4.574 5.586 5.150 -0.6536 1.4599 0.3029 + 139TIP3 OH216563 5.382 2.522 0.229 -0.5427 0.1721 0.3259 + 139TIP3 H116564 5.360 2.612 0.254 -0.2128 0.0420 1.1370 + 139TIP3 H216565 5.477 2.524 0.216 -0.5512 -0.0321 0.2325 + 140TIP3 OH216566 2.586 0.806 1.086 -0.1863 0.1826 0.1021 + 140TIP3 H116567 2.618 0.717 1.103 -1.3976 -0.2410 0.2322 + 140TIP3 H216568 2.646 0.841 1.020 0.0902 -0.8506 -0.2040 + 141TIP3 OH216569 1.785 3.716 4.566 -0.6884 0.0792 -0.1817 + 141TIP3 H116570 1.758 3.657 4.636 -0.5082 0.0103 -0.1686 + 141TIP3 H216571 1.704 3.736 4.518 -0.8543 0.3221 0.1916 + 142TIP3 OH216572 0.682 3.960 4.467 0.1822 -0.7258 0.3551 + 142TIP3 H116573 0.715 3.904 4.537 -1.3236 0.7036 2.3068 + 142TIP3 H216574 0.598 3.921 4.443 -0.3150 0.0168 0.8822 + 143TIP3 OH216575 1.271 4.859 5.885 -0.0828 -0.2592 -0.3208 + 143TIP3 H116576 1.279 4.868 5.791 2.4170 -0.8873 -0.2164 + 143TIP3 H216577 1.256 4.766 5.900 0.9006 -0.3761 -0.0369 + 144TIP3 OH216578 4.139 1.262 5.611 -0.1563 -0.2728 -0.1119 + 144TIP3 H116579 4.074 1.246 5.543 1.1795 -0.9028 -1.3148 + 144TIP3 H216580 4.212 1.204 5.588 1.6690 1.8587 -0.0560 + 145TIP3 OH216581 0.451 1.118 0.550 -0.2616 -0.1091 0.0534 + 145TIP3 H116582 0.517 1.187 0.551 -1.6335 1.2660 -0.9375 + 145TIP3 H216583 0.473 1.063 0.626 1.0374 1.2163 0.6868 + 146TIP3 OH216584 0.883 5.491 0.999 0.5999 -0.3761 0.2524 + 146TIP3 H116585 0.799 5.503 1.042 -1.1604 -0.4886 -2.8696 + 146TIP3 H216586 0.885 5.398 0.975 2.0292 -0.5633 0.9741 + 147TIP3 OH216587 1.777 3.152 0.264 0.0131 0.8019 0.1354 + 147TIP3 H116588 1.813 3.063 0.266 0.0789 0.8322 0.4018 + 147TIP3 H216589 1.809 3.190 0.182 -0.1448 0.5261 -0.0539 + 148TIP3 OH216590 1.499 1.095 0.985 -0.0812 -0.1392 -0.0470 + 148TIP3 H116591 1.461 1.182 0.981 0.0114 -0.0748 0.4212 + 148TIP3 H216592 1.476 1.062 1.071 1.7359 0.2941 0.6471 + 149TIP3 OH216593 2.602 1.055 1.209 -0.2651 -0.4676 0.1454 + 149TIP3 H116594 2.612 1.018 1.297 -2.2835 0.8175 0.9784 + 149TIP3 H216595 2.600 0.979 1.151 -2.6732 -1.6739 1.6375 + 150TIP3 OH216596 2.458 0.293 5.412 -0.4153 -0.2227 0.0062 + 150TIP3 H116597 2.481 0.242 5.489 1.1020 -0.6905 -0.7157 + 150TIP3 H216598 2.500 0.247 5.339 -0.7158 0.9286 -0.9285 + 151TIP3 OH216599 2.466 4.797 4.833 -0.4271 0.5005 0.4205 + 151TIP3 H116600 2.419 4.759 4.759 -1.0850 -1.4226 1.7665 + 151TIP3 H216601 2.548 4.748 4.838 0.0614 1.2828 0.4031 + 152TIP3 OH216602 5.375 0.479 1.870 -0.0776 -0.1612 0.0261 + 152TIP3 H116603 5.290 0.436 1.861 -0.6222 0.9797 -0.3333 + 152TIP3 H216604 5.435 0.407 1.891 -1.1994 -0.9236 0.7565 + 153TIP3 OH216605 5.452 6.822 5.804 -0.2863 -0.0323 -0.0325 + 153TIP3 H116606 5.360 6.847 5.796 0.1996 1.7001 -0.4885 + 153TIP3 H216607 5.489 6.839 5.717 0.4711 -0.7968 0.1255 + 154TIP3 OH216608 3.358 3.590 6.103 -0.0033 0.8316 0.0646 + 154TIP3 H116609 3.443 3.548 6.097 -0.7502 -0.7159 -0.1761 + 154TIP3 H216610 3.343 3.628 6.016 -0.3960 -0.6300 -0.5337 + 155TIP3 OH216611 6.133 6.648 5.214 -0.1318 -0.6402 -0.1969 + 155TIP3 H116612 6.182 6.565 5.215 1.2077 0.1127 -0.7114 + 155TIP3 H216613 6.063 6.633 5.150 0.3240 -1.2461 -0.5666 + 156TIP3 OH216614 2.365 4.048 1.049 0.1082 -0.2413 -0.1578 + 156TIP3 H116615 2.453 4.067 1.082 0.4054 -0.3864 -0.8435 + 156TIP3 H216616 2.361 3.953 1.043 -0.2228 -0.2496 0.2137 + 157TIP3 OH216617 2.352 6.703 0.666 0.2127 -0.3559 0.0621 + 157TIP3 H116618 2.442 6.707 0.635 0.7966 2.2614 1.7593 + 157TIP3 H216619 2.360 6.683 0.760 -0.6439 2.5476 0.8877 + 158TIP3 OH216620 0.669 5.880 0.188 -0.2964 0.2804 0.3274 + 158TIP3 H116621 0.605 5.950 0.180 -1.3658 -0.7121 -0.1117 + 158TIP3 H216622 0.707 5.891 0.276 -0.4502 1.3739 0.2668 + 159TIP3 OH216623 5.056 0.339 0.515 -0.2043 -0.3449 0.2786 + 159TIP3 H116624 5.071 0.409 0.579 -0.7513 -0.6516 0.7452 + 159TIP3 H216625 5.065 0.258 0.566 0.6810 -0.6307 -0.3082 + 160TIP3 OH216626 4.354 2.011 1.286 -0.7172 -0.2011 -0.2651 + 160TIP3 H116627 4.429 1.960 1.315 -0.2940 -0.6429 -2.0692 + 160TIP3 H216628 4.317 1.962 1.213 -1.6179 0.9646 -0.6348 + 161TIP3 OH216629 3.848 3.095 1.121 -0.0566 0.0738 -0.1388 + 161TIP3 H116630 3.869 3.045 1.200 -1.0922 -0.1560 0.0067 + 161TIP3 H216631 3.753 3.093 1.116 -0.4251 4.3268 1.3808 + 162TIP3 OH216632 0.935 3.829 5.260 0.2179 -0.5508 0.6633 + 162TIP3 H116633 0.910 3.920 5.276 -3.3028 -1.6209 2.3003 + 162TIP3 H216634 0.924 3.817 5.166 1.6349 0.8739 0.2685 + 163TIP3 OH216635 3.845 1.195 0.229 -0.1742 -0.2418 0.2678 + 163TIP3 H116636 3.854 1.280 0.186 -0.0197 -1.2531 -1.8064 + 163TIP3 H216637 3.752 1.189 0.251 -0.2315 0.3510 0.1928 + 164TIP3 OH216638 4.664 5.257 0.021 0.0911 -0.4141 -0.5671 + 164TIP3 H116639 4.675 5.195 0.093 0.8485 0.3979 0.0381 + 164TIP3 H216640 4.578 5.236 6.396 -0.9216 0.0190 1.4354 + 165TIP3 OH216641 3.683 1.153 5.891 0.0614 -0.2715 -0.1322 + 165TIP3 H116642 3.651 1.221 5.832 -0.5678 -0.4408 0.0136 + 165TIP3 H216643 3.765 1.123 5.851 1.0345 1.4377 0.4416 + 166TIP3 OH216644 5.618 1.359 5.161 0.4644 -0.1305 -0.4737 + 166TIP3 H116645 5.630 1.402 5.076 -1.8434 0.3385 -0.6426 + 166TIP3 H216646 5.534 1.315 5.153 0.4537 -0.5227 1.4034 + 167TIP3 OH216647 1.782 2.352 1.457 0.1956 -0.3188 0.2750 + 167TIP3 H116648 1.735 2.376 1.537 1.4461 3.1790 0.1428 + 167TIP3 H216649 1.846 2.287 1.485 -1.2402 -1.2921 1.4674 + 168TIP3 OH216650 5.924 0.799 0.808 0.2264 -0.3746 -0.1908 + 168TIP3 H116651 5.866 0.723 0.804 1.1822 -1.1151 -0.4204 + 168TIP3 H216652 6.011 0.762 0.827 0.5678 0.7354 0.5349 + 169TIP3 OH216653 6.351 2.916 6.347 0.2975 0.0575 0.2274 + 169TIP3 H116654 6.323 2.827 6.326 1.3442 0.0501 -1.2680 + 169TIP3 H216655 6.435 2.906 6.391 -0.5283 0.2331 1.9026 + 170TIP3 OH216656 2.025 0.033 0.384 -0.2046 -0.1315 0.1741 + 170TIP3 H116657 2.075 0.032 0.303 -1.2844 -0.6223 -0.5078 + 170TIP3 H216658 2.037 6.860 0.421 0.5186 0.1834 0.6983 + 171TIP3 OH216659 1.257 0.146 1.190 -0.1609 -0.0487 0.4568 + 171TIP3 H116660 1.251 0.225 1.245 -0.8480 1.0454 -1.0930 + 171TIP3 H216661 1.339 0.104 1.216 1.8996 2.8642 -0.7757 + 172TIP3 OH216662 5.836 0.009 5.703 0.0437 0.4629 -0.6456 + 172TIP3 H116663 5.749 6.909 5.665 0.2700 -0.6951 -0.7499 + 172TIP3 H216664 5.821 0.074 5.771 -1.2054 -0.7928 0.3632 + 173TIP3 OH216665 2.517 3.346 5.137 -0.2450 0.0962 0.9184 + 173TIP3 H116666 2.537 3.400 5.061 0.6196 -1.5506 -0.0752 + 173TIP3 H216667 2.529 3.256 5.107 -0.2265 -0.6208 2.8991 + 174TIP3 OH216668 4.370 5.041 4.500 -0.4422 -0.5266 0.4675 + 174TIP3 H116669 4.464 5.032 4.482 -0.7366 -1.3746 -0.7949 + 174TIP3 H216670 4.347 5.127 4.463 -0.5625 -1.2405 -1.2010 + 175TIP3 OH216671 5.000 3.075 4.999 0.9661 0.1468 0.6499 + 175TIP3 H116672 4.998 2.980 4.990 -2.3162 0.0365 1.2606 + 175TIP3 H216673 4.970 3.107 4.914 1.9519 0.6638 0.4832 + 176TIP3 OH216674 0.314 0.203 6.254 -0.0610 0.3983 0.1676 + 176TIP3 H116675 0.327 0.129 6.195 1.1170 0.6615 0.0767 + 176TIP3 H216676 0.330 0.167 6.341 2.4210 0.9101 -0.0002 + 177TIP3 OH216677 6.895 3.899 1.589 0.0003 0.5571 0.0220 + 177TIP3 H116678 0.002 3.992 1.590 -1.2276 0.8632 0.2295 + 177TIP3 H216679 6.803 3.896 1.614 -0.7658 -0.5001 -2.5692 + 178TIP3 OH216680 4.253 5.615 5.971 -0.4022 -0.1693 0.8028 + 178TIP3 H116681 4.199 5.556 5.918 1.2280 0.7175 -2.0778 + 178TIP3 H216682 4.318 5.558 6.012 -0.7763 -0.7066 0.6577 + 179TIP3 OH216683 1.584 3.551 0.247 0.6647 -0.6946 -0.6784 + 179TIP3 H116684 1.619 3.630 0.290 0.2714 -0.6219 -0.4866 + 179TIP3 H216685 1.611 3.479 0.304 0.9126 -0.6878 -0.7851 + 180TIP3 OH216686 5.168 6.231 0.241 -0.0009 -0.3871 -0.1585 + 180TIP3 H116687 5.126 6.316 0.248 0.1548 -0.2189 -1.1415 + 180TIP3 H216688 5.176 6.200 0.332 -1.4315 -0.0385 0.1051 + 181TIP3 OH216689 3.038 3.726 0.015 -0.2654 0.1984 0.1579 + 181TIP3 H116690 2.963 3.678 6.392 -1.4380 0.7461 1.7967 + 181TIP3 H216691 3.032 3.714 0.110 1.4765 0.6485 0.3625 + 182TIP3 OH216692 5.211 3.402 0.834 0.2862 -0.1647 0.1552 + 182TIP3 H116693 5.144 3.414 0.901 0.1606 0.6913 -0.1163 + 182TIP3 H216694 5.170 3.433 0.753 1.2441 1.0408 0.1145 + 183TIP3 OH216695 1.541 3.264 5.039 -0.8579 0.0205 -0.3210 + 183TIP3 H116696 1.607 3.328 5.064 0.1289 -1.2059 0.3843 + 183TIP3 H216697 1.546 3.261 4.943 -0.0034 0.0802 -0.2898 + 184TIP3 OH216698 3.983 1.545 4.936 -0.0510 0.5475 -0.3020 + 184TIP3 H116699 4.057 1.597 4.904 -0.7844 1.6075 -0.2873 + 184TIP3 H216700 3.925 1.608 4.979 0.4545 -0.6738 2.4046 + 185TIP3 OH216701 0.054 4.213 1.487 0.2916 0.0374 0.6462 + 185TIP3 H116702 6.902 4.251 1.544 -0.1634 -1.8931 1.4920 + 185TIP3 H216703 0.137 4.246 1.521 -0.1610 2.0203 -0.0729 + 186TIP3 OH216704 5.778 1.592 6.015 0.4139 -0.2512 -0.6216 + 186TIP3 H116705 5.806 1.619 5.927 0.2733 2.2891 0.0276 + 186TIP3 H216706 5.723 1.664 6.046 0.5336 -1.0358 1.6101 + 187TIP3 OH216707 4.023 5.101 5.233 0.2632 -0.2137 -0.2254 + 187TIP3 H116708 4.015 5.172 5.170 1.1853 0.3741 0.3033 + 187TIP3 H216709 4.027 5.145 5.318 1.8156 -0.8271 0.0421 + 188TIP3 OH216710 1.313 4.105 5.805 -0.0114 0.3006 -0.2427 + 188TIP3 H116711 1.305 4.013 5.830 0.5047 0.0965 -0.8245 + 188TIP3 H216712 1.407 4.123 5.807 -0.1799 1.1724 1.1168 + 189TIP3 OH216713 3.636 0.865 0.645 0.4329 0.5365 -0.3200 + 189TIP3 H116714 3.599 0.941 0.690 -1.5382 0.1971 -1.2503 + 189TIP3 H216715 3.661 0.898 0.559 -1.7408 -0.1038 -1.2465 + 190TIP3 OH216716 5.932 3.272 4.801 -0.2478 0.0005 0.2024 + 190TIP3 H116717 5.885 3.337 4.853 -1.1081 -1.5613 1.4783 + 190TIP3 H216718 6.003 3.243 4.858 -1.4544 -2.0386 0.7612 + 191TIP3 OH216719 1.750 6.646 0.410 0.0415 0.7826 -0.2024 + 191TIP3 H116720 1.691 6.721 0.414 0.3498 1.1274 -1.7448 + 191TIP3 H216721 1.719 6.588 0.480 -0.6965 1.9697 0.4939 + 192TIP3 OH216722 1.052 6.889 4.586 -0.0778 0.3770 -0.1449 + 192TIP3 H116723 0.978 6.835 4.613 -0.1712 -0.1523 -1.4140 + 192TIP3 H216724 1.019 0.064 4.590 0.0722 0.4004 1.9630 + 193TIP3 OH216725 5.612 1.396 6.165 0.0554 0.3053 -0.2167 + 193TIP3 H116726 5.554 1.444 6.224 -1.7284 -0.1700 -1.5094 + 193TIP3 H216727 5.658 1.465 6.116 -2.9405 0.8798 -2.5097 + 194TIP3 OH216728 3.436 6.626 6.097 -0.3591 -0.5120 -0.1898 + 194TIP3 H116729 3.401 6.712 6.073 1.0589 0.1610 0.0548 + 194TIP3 H216730 3.529 6.641 6.112 0.3295 -2.4723 -2.0233 + 195TIP3 OH216731 1.443 2.640 6.160 0.2497 -0.0578 0.4363 + 195TIP3 H116732 1.478 2.631 6.249 -4.1403 -2.1124 2.2618 + 195TIP3 H216733 1.401 2.725 6.159 0.5644 0.0961 0.1986 + 196TIP3 OH216734 3.841 2.455 5.566 -0.0801 -0.4829 -0.4828 + 196TIP3 H116735 3.899 2.497 5.502 1.3071 -0.9596 0.4181 + 196TIP3 H216736 3.757 2.447 5.521 0.7021 -0.2765 -2.0380 + 197TIP3 OH216737 4.931 3.798 5.895 0.1874 0.0535 0.0928 + 197TIP3 H116738 4.993 3.762 5.831 -0.1687 1.0068 -0.8211 + 197TIP3 H216739 4.846 3.789 5.853 0.0068 1.2154 0.1777 + 198TIP3 OH216740 5.915 0.737 5.953 0.3752 -0.1421 -0.2072 + 198TIP3 H116741 5.897 0.645 5.968 2.1662 -0.5988 -0.5843 + 198TIP3 H216742 5.937 0.773 6.039 0.1597 -0.1805 -0.1363 + 199TIP3 OH216743 1.186 6.367 5.153 -0.1847 0.0783 0.6737 + 199TIP3 H116744 1.190 6.297 5.087 1.5445 0.4921 0.2846 + 199TIP3 H216745 1.130 6.434 5.113 1.8548 0.8927 -1.0181 + 200TIP3 OH216746 5.656 2.379 5.689 -0.6230 -0.1963 0.3785 + 200TIP3 H116747 5.636 2.446 5.624 1.0603 0.1602 0.1905 + 200TIP3 H216748 5.675 2.429 5.769 0.3593 -0.4519 0.3133 + 201TIP3 OH216749 2.563 4.977 0.547 0.0010 -0.2704 -0.0053 + 201TIP3 H116750 2.616 4.992 0.625 0.7530 -0.7383 -0.4145 + 201TIP3 H216751 2.508 4.902 0.570 -0.9415 0.5835 0.6320 + 202TIP3 OH216752 2.846 6.563 0.101 -0.5928 -0.0640 -0.0879 + 202TIP3 H116753 2.811 6.495 0.158 -1.4456 1.5962 1.4874 + 202TIP3 H216754 2.940 6.559 0.113 -0.7219 -0.1242 1.0257 + 203TIP3 OH216755 6.444 5.585 5.906 -0.3865 0.1703 0.1109 + 203TIP3 H116756 6.382 5.618 5.841 0.0451 -0.3080 -0.5633 + 203TIP3 H216757 6.511 5.653 5.912 0.0242 -0.1583 -0.5987 + 204TIP3 OH216758 3.786 5.223 0.455 0.2848 -0.7097 -0.1242 + 204TIP3 H116759 3.876 5.209 0.484 0.2022 -2.2498 -0.4944 + 204TIP3 H216760 3.733 5.187 0.526 -0.0276 -0.0448 -0.0239 + 205TIP3 OH216761 2.604 5.609 5.454 -0.8158 -0.1827 0.0554 + 205TIP3 H116762 2.610 5.592 5.360 2.2690 0.7575 -0.0536 + 205TIP3 H216763 2.632 5.527 5.495 -2.0113 -0.5439 0.1680 + 206TIP3 OH216764 5.346 1.267 6.157 0.1668 -0.2935 0.3713 + 206TIP3 H116765 5.309 1.342 6.111 0.6565 -2.5484 -4.3134 + 206TIP3 H216766 5.435 1.295 6.179 0.4958 0.4363 -1.6697 + 207TIP3 OH216767 3.203 0.796 2.107 -0.0265 -0.1474 0.1064 + 207TIP3 H116768 3.199 0.838 2.021 0.3224 -0.7804 -0.2240 + 207TIP3 H216769 3.113 0.772 2.126 0.0796 -1.2622 -0.7238 + 208TIP3 OH216770 4.962 0.386 0.205 -0.1800 0.9203 -0.0268 + 208TIP3 H116771 4.924 0.396 0.292 -0.5639 3.2838 -0.4020 + 208TIP3 H216772 5.056 0.375 0.221 -0.5197 -1.5132 0.7432 + 209TIP3 OH216773 3.051 3.793 0.906 0.4920 0.7975 -0.0250 + 209TIP3 H116774 3.008 3.758 0.984 0.9185 -0.9692 -0.5415 + 209TIP3 H216775 3.036 3.888 0.911 -2.6296 0.3821 0.3079 + 210TIP3 OH216776 3.655 1.432 1.510 -0.1520 -0.4135 0.2022 + 210TIP3 H116777 3.746 1.407 1.522 -0.5581 -1.3864 1.5173 + 210TIP3 H216778 3.626 1.460 1.597 -1.2923 -0.8412 -0.0126 + 211TIP3 OH216779 0.523 6.451 0.343 -0.3585 -0.1214 0.1828 + 211TIP3 H116780 0.505 6.539 0.374 -0.0315 0.1437 -0.3775 + 211TIP3 H216781 0.444 6.401 0.365 -0.9457 0.5433 -0.4047 + 212TIP3 OH216782 4.413 1.233 5.371 0.1872 -0.7268 0.3898 + 212TIP3 H116783 4.391 1.228 5.278 -1.8399 1.2295 0.6548 + 212TIP3 H216784 4.380 1.151 5.408 1.6788 -1.8553 -0.6801 + 213TIP3 OH216785 4.043 5.590 0.545 -0.0796 0.1395 0.4105 + 213TIP3 H116786 4.061 5.518 0.485 0.0376 -0.1830 0.8262 + 213TIP3 H216787 4.123 5.599 0.596 -0.6024 -0.4245 1.3649 + 214TIP3 OH216788 0.760 1.632 0.819 0.0401 -0.0703 0.3925 + 214TIP3 H116789 0.735 1.636 0.912 0.4965 -0.3452 0.5318 + 214TIP3 H216790 0.829 1.697 0.810 -0.8438 0.8231 -0.0342 + 215TIP3 OH216791 3.636 3.314 0.101 0.2411 0.7492 0.4525 + 215TIP3 H116792 3.663 3.250 0.166 1.4723 1.2676 0.4692 + 215TIP3 H216793 3.563 3.361 0.142 -0.9882 -0.8885 0.2635 + 216TIP3 OH216794 2.066 4.866 0.803 -0.6665 -0.2488 0.0102 + 216TIP3 H116795 2.036 4.876 0.894 -0.1264 0.1295 0.1475 + 216TIP3 H216796 2.079 4.772 0.793 0.6634 -0.1703 0.7821 + 217TIP3 OH216797 4.267 2.855 1.444 0.6215 0.1762 0.5175 + 217TIP3 H116798 4.297 2.932 1.493 -1.0090 0.5486 0.9990 + 217TIP3 H216799 4.252 2.888 1.355 1.7731 -0.0551 0.2278 + 218TIP3 OH216800 5.503 3.670 5.061 0.2236 0.2723 0.4876 + 218TIP3 H116801 5.435 3.603 5.057 1.3247 -0.8386 -0.4633 + 218TIP3 H216802 5.520 3.693 4.970 1.7418 -0.1545 0.6230 + 219TIP3 OH216803 6.276 5.558 5.355 0.2822 -0.2264 0.3995 + 219TIP3 H116804 6.318 5.472 5.362 0.6176 -0.0181 1.0295 + 219TIP3 H216805 6.284 5.581 5.263 -0.5362 -1.2291 0.0582 + 220TIP3 OH216806 6.874 3.012 0.227 0.1783 0.2099 -0.8422 + 220TIP3 H116807 0.040 3.062 0.219 0.4661 -0.4574 -2.6989 + 220TIP3 H216808 6.895 2.926 0.190 -1.0354 -0.3977 -0.1818 + 221TIP3 OH216809 3.667 1.471 6.062 0.3994 0.3669 -0.4957 + 221TIP3 H116810 3.762 1.464 6.075 0.4635 4.0972 3.3615 + 221TIP3 H216811 3.630 1.410 6.126 0.3348 1.5757 0.6577 + 222TIP3 OH216812 4.507 3.330 5.661 -0.0696 0.2638 -0.5104 + 222TIP3 H116813 4.503 3.397 5.729 0.0542 -0.2449 0.0095 + 222TIP3 H216814 4.534 3.376 5.582 0.2898 0.7697 -0.0939 + 223TIP3 OH216815 1.217 2.034 0.219 -0.3248 -0.8877 -0.1069 + 223TIP3 H116816 1.129 2.034 0.182 -0.2089 2.1569 -0.6936 + 223TIP3 H216817 1.269 1.979 0.160 -1.1412 0.1137 -1.8243 + 224TIP3 OH216818 4.550 3.075 1.455 0.6189 -0.1385 0.3557 + 224TIP3 H116819 4.599 3.068 1.537 0.8948 -2.1825 0.0851 + 224TIP3 H216820 4.459 3.083 1.482 0.5967 -1.8606 0.9313 + 225TIP3 OH216821 3.606 5.898 0.861 0.2554 0.3417 -0.4915 + 225TIP3 H116822 3.666 5.910 0.935 -1.8067 1.3926 1.1278 + 225TIP3 H216823 3.581 5.987 0.837 -0.7646 -0.0751 -1.0194 + 226TIP3 OH216824 5.109 1.986 5.624 0.1471 -0.8514 0.3143 + 226TIP3 H116825 5.075 1.912 5.573 1.9401 -0.7232 -1.1683 + 226TIP3 H216826 5.160 2.037 5.561 0.7488 0.4682 1.8080 + 227TIP3 OH216827 4.319 5.498 5.573 0.0615 -0.3569 0.1065 + 227TIP3 H116828 4.254 5.551 5.527 0.8052 0.1943 -0.3448 + 227TIP3 H216829 4.324 5.417 5.522 0.1291 -0.1686 -0.1908 + 228TIP3 OH216830 1.129 2.881 6.398 -0.2431 -0.0842 -0.1678 + 228TIP3 H116831 1.063 2.944 0.014 -1.2274 -1.8764 1.8108 + 228TIP3 H216832 1.196 2.884 0.055 -0.4317 -1.3397 0.0945 + 229TIP3 OH216833 3.672 4.731 5.578 0.0015 -0.4948 -0.3035 + 229TIP3 H116834 3.578 4.714 5.573 0.0048 -0.4270 -0.6357 + 229TIP3 H216835 3.702 4.729 5.487 0.2204 0.0578 -0.2493 + 230TIP3 OH216836 0.469 2.048 4.821 -0.0129 -0.4020 -0.3092 + 230TIP3 H116837 0.511 2.133 4.833 0.3300 -0.6523 0.3291 + 230TIP3 H216838 0.382 2.070 4.787 0.3986 0.1500 -1.0264 + 231TIP3 OH216839 2.534 6.843 5.501 0.1372 -0.4840 0.2731 + 231TIP3 H116840 2.584 0.002 5.466 0.6649 -0.4717 1.0207 + 231TIP3 H216841 2.448 6.852 5.461 -0.6460 2.0256 2.2209 + 232TIP3 OH216842 3.867 6.183 1.083 0.1900 -0.2379 -0.1140 + 232TIP3 H116843 3.885 6.183 1.177 0.0352 0.0009 -0.0850 + 232TIP3 H216844 3.866 6.275 1.059 -0.3570 -0.2765 -0.2405 + 233TIP3 OH216845 3.783 6.754 1.326 -0.0940 0.0599 -0.3279 + 233TIP3 H116846 3.753 6.778 1.413 -0.3472 1.9005 -0.8769 + 233TIP3 H216847 3.864 6.803 1.313 -1.6679 2.3546 -2.2477 + 234TIP3 OH216848 2.850 5.650 5.195 -0.3904 0.1936 -0.3989 + 234TIP3 H116849 2.858 5.743 5.217 1.3597 -0.1722 0.7833 + 234TIP3 H216850 2.927 5.610 5.237 0.6861 -1.3128 -3.5431 + 235TIP3 OH216851 1.485 3.147 0.285 -0.3511 -0.4143 -0.4478 + 235TIP3 H116852 1.487 3.208 0.359 0.0885 -2.2352 1.1250 + 235TIP3 H216853 1.575 3.147 0.252 -0.9239 1.7053 -2.1715 + 236TIP3 OH216854 5.851 2.561 1.558 -0.1620 0.1801 -0.1688 + 236TIP3 H116855 5.915 2.499 1.522 0.7784 0.8784 0.2695 + 236TIP3 H216856 5.777 2.505 1.585 1.5039 -1.0882 2.1793 + 237TIP3 OH216857 4.026 5.009 4.843 -0.3425 -0.4561 -0.0348 + 237TIP3 H116858 4.039 4.968 4.758 0.7680 -1.3936 0.5662 + 237TIP3 H216859 4.000 5.099 4.823 1.8443 -0.0626 -1.3605 + 238TIP3 OH216860 0.059 3.032 1.373 -0.0638 -0.2650 -0.0383 + 238TIP3 H116861 0.037 3.122 1.348 -1.1817 -0.1530 1.2240 + 238TIP3 H216862 6.896 2.981 1.351 0.9418 -1.1618 -1.7346 + 239TIP3 OH216863 5.695 6.009 0.412 0.1276 0.7871 0.3616 + 239TIP3 H116864 5.601 6.026 0.420 -0.0215 -0.1377 0.7063 + 239TIP3 H216865 5.731 6.032 0.498 -0.2921 -1.8198 1.3337 + 240TIP3 OH216866 6.350 1.142 0.787 0.1076 -0.5116 0.6510 + 240TIP3 H116867 6.403 1.198 0.730 0.5984 -1.2051 0.4050 + 240TIP3 H216868 6.304 1.203 0.844 -0.1891 0.1957 -0.3097 + 241TIP3 OH216869 2.990 2.134 0.517 0.2613 0.2931 0.1415 + 241TIP3 H116870 2.954 2.223 0.515 -1.5104 -0.2676 2.5710 + 241TIP3 H216871 2.926 2.081 0.469 -0.4553 -0.1694 1.5654 + 242TIP3 OH216872 3.766 5.685 4.944 -0.2733 0.6860 0.1078 + 242TIP3 H116873 3.819 5.605 4.943 0.2933 1.0616 -0.3789 + 242TIP3 H216874 3.830 5.756 4.952 -0.5250 1.2577 -2.2092 + 243TIP3 OH216875 1.744 6.568 0.706 0.4226 0.3008 0.1279 + 243TIP3 H116876 1.809 6.499 0.688 -0.1488 0.0827 -1.1898 + 243TIP3 H216877 1.723 6.557 0.799 1.2978 -0.4669 0.2534 + 244TIP3 OH216878 3.180 3.372 0.125 0.2931 -0.4607 0.1549 + 244TIP3 H116879 3.147 3.395 0.212 0.5087 0.1273 0.0814 + 244TIP3 H216880 3.267 3.411 0.120 0.0820 -0.0508 -0.5116 + 245TIP3 OH216881 1.365 4.305 0.568 -0.3574 0.0658 -0.5299 + 245TIP3 H116882 1.344 4.220 0.608 0.1874 0.0536 -0.2723 + 245TIP3 H216883 1.310 4.307 0.489 -1.7397 0.2523 0.3893 + 246TIP3 OH216884 4.218 4.756 1.379 -0.0730 -0.3379 0.1505 + 246TIP3 H116885 4.165 4.706 1.442 0.5692 0.3863 1.3043 + 246TIP3 H216886 4.177 4.843 1.377 1.7261 0.6623 2.0570 + 247TIP3 OH216887 3.664 5.596 6.181 -0.1784 -0.1787 0.1169 + 247TIP3 H116888 3.694 5.660 6.247 2.1034 1.4049 -2.2609 + 247TIP3 H216889 3.693 5.512 6.216 -0.6262 0.3813 1.9598 + 248TIP3 OH216890 2.016 5.178 4.011 -0.1834 -0.6409 0.5275 + 248TIP3 H116891 1.986 5.200 4.100 -0.0788 0.9253 0.2013 + 248TIP3 H216892 2.050 5.261 3.976 -0.7915 -1.0863 -1.2056 + 249TIP3 OH216893 1.693 0.955 0.809 -0.0952 0.2820 -0.4119 + 249TIP3 H116894 1.655 0.976 0.724 -0.6008 1.2241 0.0311 + 249TIP3 H216895 1.642 1.005 0.872 0.9393 0.4243 0.3552 + 250TIP3 OH216896 3.875 0.783 0.778 0.2079 0.0193 -0.6351 + 250TIP3 H116897 3.792 0.821 0.750 1.5781 2.1735 -2.0179 + 250TIP3 H216898 3.864 0.768 0.872 -1.0991 2.0788 -0.3993 + 251TIP3 OH216899 4.765 1.337 0.082 0.3069 -0.8969 -0.5966 + 251TIP3 H116900 4.678 1.368 0.055 0.2012 -1.1246 -0.5185 + 251TIP3 H216901 4.803 1.412 0.129 0.4944 -0.4904 -1.3740 + 252TIP3 OH216902 4.550 5.304 5.636 0.0742 -0.6316 -0.3344 + 252TIP3 H116903 4.491 5.257 5.577 0.8380 -1.5039 -0.4145 + 252TIP3 H216904 4.528 5.272 5.723 -1.8634 1.5014 0.0590 + 253TIP3 OH216905 5.064 4.846 0.042 -0.1969 -0.0778 0.3348 + 253TIP3 H116906 5.152 4.853 0.080 -0.6645 -0.2523 1.5175 + 253TIP3 H216907 5.065 4.762 6.408 0.8297 0.7881 -1.3006 + 254TIP3 OH216908 3.653 1.562 5.405 0.5990 0.1158 0.1102 + 254TIP3 H116909 3.673 1.646 5.363 2.6206 -1.6626 -2.8670 + 254TIP3 H216910 3.562 1.545 5.382 0.2077 1.3619 0.6200 + 255TIP3 OH216911 6.570 1.933 0.696 -0.4851 0.0095 -0.3537 + 255TIP3 H116912 6.651 1.912 0.743 -0.3567 -1.7402 -1.2753 + 255TIP3 H216913 6.584 1.899 0.608 -2.2225 -0.3355 -0.5257 + 256TIP3 OH216914 4.945 5.241 5.204 -0.4660 -0.0587 0.1048 + 256TIP3 H116915 4.893 5.179 5.153 -0.7358 0.6754 -0.5246 + 256TIP3 H216916 5.015 5.188 5.243 -0.3661 -0.6553 -0.8658 + 257TIP3 OH216917 4.600 6.747 5.687 0.6658 0.1354 -0.3881 + 257TIP3 H116918 4.676 6.691 5.698 -0.5200 -1.6010 -0.6246 + 257TIP3 H216919 4.527 6.686 5.675 -0.6853 1.7418 -0.6699 + 258TIP3 OH216920 0.139 5.704 0.350 0.4182 -0.2521 0.4678 + 258TIP3 H116921 0.119 5.758 0.427 -0.1910 -0.2690 0.3293 + 258TIP3 H216922 0.231 5.721 0.332 0.0041 1.4983 -0.1794 + 259TIP3 OH216923 6.581 6.035 0.750 0.2811 -0.2930 -0.3773 + 259TIP3 H116924 6.675 6.032 0.765 0.1874 -0.0939 0.2699 + 259TIP3 H216925 6.552 6.115 0.793 -0.2293 -0.5178 -0.2968 + 260TIP3 OH216926 2.626 0.639 6.293 -0.2740 -0.2547 0.0957 + 260TIP3 H116927 2.631 0.730 6.323 -1.4181 -0.1919 0.1237 + 260TIP3 H216928 2.595 0.646 6.202 0.8902 -0.5654 -0.3501 + 261TIP3 OH216929 4.045 2.171 0.345 -0.2929 -0.8491 0.4466 + 261TIP3 H116930 4.082 2.123 0.420 2.1104 -0.0751 -0.1368 + 261TIP3 H216931 4.048 2.109 0.273 -0.3054 -0.8524 0.4490 + 262TIP3 OH216932 5.343 4.767 5.465 -0.7216 0.1491 -0.1997 + 262TIP3 H116933 5.412 4.782 5.400 -1.3688 -2.2056 -1.5218 + 262TIP3 H216934 5.291 4.848 5.463 0.9125 1.2559 -0.4690 + 263TIP3 OH216935 0.222 5.678 0.978 -0.5884 -0.1336 -1.0588 + 263TIP3 H116936 0.209 5.593 0.936 1.6598 -1.7611 1.2570 + 263TIP3 H216937 0.312 5.703 0.957 -0.8186 1.0865 -0.6894 + 264TIP3 OH216938 2.297 2.671 1.150 -0.4447 0.0419 0.8061 + 264TIP3 H116939 2.310 2.614 1.074 -1.5210 -0.3053 0.8666 + 264TIP3 H216940 2.311 2.614 1.226 -1.6255 -0.1991 0.8677 + 265TIP3 OH216941 0.082 6.172 5.528 0.3710 0.0340 0.0568 + 265TIP3 H116942 0.056 6.190 5.619 0.6361 2.2620 -0.2505 + 265TIP3 H216943 0.174 6.148 5.534 1.0967 2.5861 0.2224 + 266TIP3 OH216944 4.681 3.782 5.770 -0.1280 0.3506 0.0124 + 266TIP3 H116945 4.645 3.719 5.833 0.1248 1.2777 1.1223 + 266TIP3 H216946 4.619 3.783 5.698 -0.9327 -0.0267 0.6862 + 267TIP3 OH216947 2.206 3.452 5.740 0.4333 -0.2175 0.2637 + 267TIP3 H116948 2.180 3.533 5.784 0.8546 0.2251 -0.2844 + 267TIP3 H216949 2.209 3.387 5.810 0.6634 0.3775 0.8211 + 268TIP3 OH216950 6.328 3.042 5.481 -0.3339 0.6320 -1.0629 + 268TIP3 H116951 6.334 3.045 5.577 -0.2178 -0.7772 -1.0079 + 268TIP3 H216952 6.299 3.130 5.456 0.0791 1.1564 0.2273 + 269TIP3 OH216953 3.267 5.654 0.675 0.1502 0.3763 -0.1925 + 269TIP3 H116954 3.290 5.743 0.648 1.1571 -0.1535 -1.1290 + 269TIP3 H216955 3.337 5.599 0.640 -1.4025 -1.0395 -1.2244 + 270TIP3 OH216956 4.838 0.607 5.758 0.7753 0.4217 0.6784 + 270TIP3 H116957 4.914 0.581 5.810 1.7099 -0.3992 -0.9835 + 270TIP3 H216958 4.859 0.695 5.727 0.5791 0.5956 1.0332 + 271TIP3 OH216959 6.435 6.463 0.304 0.0717 0.1388 -0.1697 + 271TIP3 H116960 6.528 6.470 0.287 -0.1482 -0.2436 -1.6615 + 271TIP3 H216961 6.420 6.369 0.317 -0.1447 0.1759 -0.1370 + 272TIP3 OH216962 2.730 3.978 5.592 0.3042 -0.6097 0.2501 + 272TIP3 H116963 2.646 3.933 5.587 -1.8743 3.0240 -0.2034 + 272TIP3 H216964 2.720 4.041 5.664 1.3182 2.0534 -1.7340 + 273TIP3 OH216965 6.893 6.731 5.521 0.4056 -0.0211 0.6268 + 273TIP3 H116966 0.061 6.683 5.518 0.0035 -0.7793 1.1732 + 273TIP3 H216967 6.888 6.775 5.436 0.7895 -0.9740 0.0882 + 274TIP3 OH216968 6.215 3.739 6.263 -0.3599 0.1988 -0.0770 + 274TIP3 H116969 6.246 3.710 6.349 0.4560 1.2780 0.0113 + 274TIP3 H216970 6.132 3.692 6.251 0.6031 -1.6759 0.2924 + 275TIP3 OH216971 4.241 4.789 5.682 -0.4168 -0.1671 0.3505 + 275TIP3 H116972 4.148 4.765 5.674 -0.9356 0.7631 2.7556 + 275TIP3 H216973 4.258 4.788 5.776 1.6842 0.9702 0.0442 + 276TIP3 OH216974 0.200 5.827 5.525 -0.2348 0.4820 0.0199 + 276TIP3 H116975 0.271 5.888 5.545 -1.0243 2.0418 -1.6631 + 276TIP3 H216976 0.230 5.780 5.447 0.1504 -1.0008 1.0122 + 277TIP3 OH216977 2.251 5.549 1.299 -0.0499 -0.2682 0.0650 + 277TIP3 H116978 2.272 5.512 1.213 2.2581 0.0952 0.4159 + 277TIP3 H216979 2.196 5.625 1.279 1.6495 0.6740 -1.2396 + 278TIP3 OH216980 3.997 3.144 0.272 -0.5350 0.0165 0.4499 + 278TIP3 H116981 3.916 3.180 0.309 -1.3382 3.7966 -4.0400 + 278TIP3 H216982 3.968 3.074 0.213 -0.5486 0.9536 -0.6885 + 279TIP3 OH216983 3.035 0.933 0.765 0.1462 0.6549 0.1531 + 279TIP3 H116984 2.986 0.898 0.691 -0.4426 2.2321 -0.2367 + 279TIP3 H216985 3.127 0.925 0.739 -0.0115 0.2349 -0.2921 + 280TIP3 OH216986 5.977 6.494 0.329 0.5184 -0.4295 -0.0850 + 280TIP3 H116987 5.944 6.405 0.343 1.7040 -0.8153 0.4064 + 280TIP3 H216988 6.044 6.506 0.396 -1.1487 1.6966 1.3129 + 281TIP3 OH216989 6.339 1.840 0.884 0.4025 0.2530 0.1167 + 281TIP3 H116990 6.267 1.779 0.865 0.6589 0.1561 -0.5432 + 281TIP3 H216991 6.417 1.786 0.880 0.4319 0.0180 2.3159 + 282TIP3 OH216992 1.641 4.006 0.224 -0.4327 -0.2724 -0.1979 + 282TIP3 H116993 1.636 3.997 0.319 -1.1897 0.7640 -0.1248 + 282TIP3 H216994 1.687 4.089 0.210 -2.4129 0.7878 -0.6874 + 283TIP3 OH216995 3.952 6.629 6.193 0.3596 -0.4780 -0.0219 + 283TIP3 H116996 3.995 6.640 6.278 0.3085 0.8559 -0.1574 + 283TIP3 H216997 3.964 6.536 6.173 1.1923 -0.6156 0.9977 + 284TIP3 OH216998 6.655 6.557 0.182 0.3338 -0.3400 -0.5172 + 284TIP3 H116999 6.669 6.652 0.174 1.8024 -0.3903 0.9870 + 284TIP3 H217000 6.734 6.525 0.226 -2.2220 -1.4774 3.8252 + 285TIP3 OH217001 6.341 5.837 0.058 0.4293 0.4250 0.2606 + 285TIP3 H117002 6.406 5.775 0.093 -0.6233 -0.2205 1.1239 + 285TIP3 H217003 6.345 5.912 0.118 1.1930 0.9158 -0.3736 + 286TIP3 OH217004 3.835 0.904 5.298 -0.5986 -0.4678 0.6159 + 286TIP3 H117005 3.867 0.859 5.220 0.3867 -0.0122 0.7413 + 286TIP3 H217006 3.754 0.946 5.270 -0.1047 -0.0688 -0.2614 + 287TIP3 OH217007 3.565 1.409 0.930 -0.5858 -0.0742 0.3540 + 287TIP3 H117008 3.517 1.327 0.915 0.9715 -1.0480 0.4896 + 287TIP3 H217009 3.595 1.404 1.020 -2.1961 1.6342 1.0565 + 288TIP3 OH217010 2.035 5.644 6.328 -0.5132 -0.4387 0.0625 + 288TIP3 H117011 2.058 5.737 6.322 0.7837 -0.7387 0.1170 + 288TIP3 H217012 1.993 5.624 6.245 -0.5966 0.1465 -0.0383 + 289TIP3 OH217013 4.641 0.097 5.709 -0.3031 -0.2078 -0.4434 + 289TIP3 H117014 4.624 0.003 5.704 1.0106 -0.5226 0.3822 + 289TIP3 H217015 4.715 0.104 5.769 -1.2263 1.4764 0.5668 + 290TIP3 OH217016 3.496 6.309 6.079 -0.1096 0.0036 -0.0735 + 290TIP3 H117017 3.585 6.300 6.043 -0.0435 -0.9858 0.3152 + 290TIP3 H217018 3.481 6.403 6.081 1.3533 0.2482 0.8480 + 291TIP3 OH217019 5.451 0.699 0.742 0.4857 -0.7020 0.1233 + 291TIP3 H117020 5.523 0.724 0.799 -2.1099 1.5006 2.7526 + 291TIP3 H217021 5.429 0.609 0.769 1.0980 -0.7194 0.5736 + 292TIP3 OH217022 5.705 4.848 6.101 0.3835 -0.0210 0.1468 + 292TIP3 H117023 5.683 4.929 6.146 0.3373 0.5212 -0.8336 + 292TIP3 H217024 5.753 4.796 6.167 -1.9612 -0.3937 1.6619 + 293TIP3 OH217025 0.964 5.537 0.244 0.4013 0.3267 -0.0369 + 293TIP3 H117026 0.993 5.627 0.232 1.5150 0.2030 1.5198 + 293TIP3 H217027 0.880 5.533 0.198 -0.2695 2.4858 0.8778 + 294TIP3 OH217028 1.629 5.930 6.127 -0.1171 0.1323 0.4459 + 294TIP3 H117029 1.665 6.014 6.155 -0.3587 0.0957 0.8851 + 294TIP3 H217030 1.642 5.872 6.203 2.5315 -1.0225 -0.7817 + 295TIP3 OH217031 4.109 6.046 1.145 0.3787 -0.1943 -0.0877 + 295TIP3 H117032 4.020 6.073 1.125 0.2606 0.2649 1.0012 + 295TIP3 H217033 4.163 6.090 1.078 -0.2375 -0.8264 -1.0165 + 296TIP3 OH217034 0.258 3.070 4.657 -0.6166 0.6375 -0.4686 + 296TIP3 H117035 0.185 3.040 4.602 -1.1471 -0.6345 0.8480 + 296TIP3 H217036 0.310 3.126 4.599 -1.6380 0.1087 -1.9796 + 297TIP3 OH217037 4.305 3.578 1.779 -0.3334 -0.2587 0.3105 + 297TIP3 H117038 4.333 3.596 1.869 -0.7325 -0.8750 0.5610 + 297TIP3 H217039 4.229 3.635 1.765 -0.1551 -0.0222 0.2947 + 298TIP3 OH217040 0.177 6.673 6.067 -0.1531 0.1523 0.1424 + 298TIP3 H117041 0.229 6.598 6.039 -0.0536 -0.1534 1.1165 + 298TIP3 H217042 0.117 6.689 5.994 0.2754 -0.4498 -0.3502 + 299TIP3 OH217043 3.068 4.812 5.420 0.4923 -0.0180 0.6288 + 299TIP3 H117044 3.126 4.849 5.353 0.2177 0.5160 0.6793 + 299TIP3 H217045 3.040 4.888 5.472 -0.2683 -0.2626 0.5915 + 300TIP3 OH217046 4.785 0.821 0.566 -0.1054 -0.4660 -0.0610 + 300TIP3 H117047 4.749 0.876 0.496 0.3700 0.8123 0.6660 + 300TIP3 H217048 4.711 0.808 0.626 0.4094 1.7051 1.1529 + 301TIP3 OH217049 4.822 3.873 5.153 0.4222 0.3535 -1.1117 + 301TIP3 H117050 4.788 3.783 5.160 0.3464 0.4326 -0.3986 + 301TIP3 H217051 4.744 3.928 5.163 0.4753 0.5032 -1.5060 + 302TIP3 OH217052 6.142 2.076 0.443 -0.5961 0.2878 0.0226 + 302TIP3 H117053 6.122 2.022 0.367 0.2556 0.7178 -0.5255 + 302TIP3 H217054 6.178 2.015 0.508 -0.5812 0.0438 -0.2134 + 303TIP3 OH217055 2.854 0.006 5.673 -0.0151 0.5040 -0.0805 + 303TIP3 H117056 2.818 0.069 5.610 -2.7366 -0.6122 0.2184 + 303TIP3 H217057 2.890 6.851 5.619 0.2999 0.9017 -0.3922 + 304TIP3 OH217058 1.542 1.343 6.034 0.2864 -0.1234 -0.2167 + 304TIP3 H117059 1.617 1.403 6.029 1.2522 -1.3400 -1.2630 + 304TIP3 H217060 1.575 1.267 6.081 -0.5547 -0.3482 0.0266 + 305TIP3 OH217061 4.098 4.363 1.316 -0.2220 -0.2232 -0.0747 + 305TIP3 H117062 4.171 4.413 1.279 0.0047 0.0769 0.7507 + 305TIP3 H217063 4.027 4.373 1.252 -0.2840 1.4252 0.2029 + 306TIP3 OH217064 1.023 1.387 5.546 0.4866 -0.2058 -0.7453 + 306TIP3 H117065 0.969 1.433 5.482 -0.2015 0.3038 0.1856 + 306TIP3 H217066 1.094 1.348 5.494 0.6542 1.2493 -1.6488 + 307TIP3 OH217067 1.880 0.798 0.068 0.0831 -0.5351 -0.1570 + 307TIP3 H117068 1.896 0.710 0.033 -1.6471 -0.4640 -1.2892 + 307TIP3 H217069 1.812 0.785 0.134 1.2139 -0.2622 1.1075 + 308TIP3 OH217070 5.171 5.558 6.225 -0.2056 -0.5356 -0.3451 + 308TIP3 H117071 5.173 5.537 6.132 -1.8476 -0.1355 -0.5143 + 308TIP3 H217072 5.214 5.643 6.231 0.2837 -0.7538 -0.6641 + 309TIP3 OH217073 1.263 5.279 1.294 -0.3273 0.6031 0.4346 + 309TIP3 H117074 1.342 5.249 1.248 -0.7801 1.0856 -0.7147 + 309TIP3 H217075 1.239 5.207 1.352 -0.2274 -0.4067 -0.7433 + 310TIP3 OH217076 2.155 4.232 0.075 0.1659 -0.2218 0.4327 + 310TIP3 H117077 2.116 4.274 6.411 -1.6886 -1.2013 0.7810 + 310TIP3 H217078 2.140 4.294 0.147 1.7463 0.6173 0.0788 + 311TIP3 OH217079 5.027 4.831 4.781 0.3298 -0.0706 0.0939 + 311TIP3 H117080 5.035 4.819 4.686 1.2947 0.1335 0.1399 + 311TIP3 H217081 4.996 4.921 4.791 0.7277 0.0800 -0.0150 + 312TIP3 OH217082 5.315 2.069 0.389 0.3156 0.3243 0.2855 + 312TIP3 H117083 5.355 2.111 0.465 -0.4001 2.0961 -0.2709 + 312TIP3 H217084 5.226 2.048 0.417 0.5327 -0.4823 0.4158 + 313TIP3 OH217085 2.640 4.678 5.522 -0.7302 -0.3528 0.2978 + 313TIP3 H117086 2.622 4.588 5.550 -0.5169 -0.1845 0.9915 + 313TIP3 H217087 2.683 4.669 5.437 -1.2217 -0.8808 0.1011 + 314TIP3 OH217088 2.338 5.680 0.745 0.0482 -0.2028 0.4512 + 314TIP3 H117089 2.353 5.628 0.823 1.0817 -0.0989 0.3399 + 314TIP3 H217090 2.345 5.771 0.775 1.7388 -0.1529 0.0525 + 315TIP3 OH217091 5.452 4.931 5.263 -0.4746 0.0243 0.5804 + 315TIP3 H117092 5.463 4.908 5.171 -0.5017 -0.1122 0.6112 + 315TIP3 H217093 5.362 4.965 5.269 -1.1002 -1.6127 0.8896 + 316TIP3 OH217094 2.715 4.489 6.303 0.3034 -0.1734 -0.1396 + 316TIP3 H117095 2.698 4.579 6.329 -1.9555 -0.1490 -1.4250 + 316TIP3 H217096 2.809 4.485 6.289 0.8326 1.2656 2.3853 + 317TIP3 OH217097 1.455 1.913 1.804 -0.1552 1.0501 0.3682 + 317TIP3 H117098 1.436 1.822 1.779 -1.3881 1.7604 -1.4213 + 317TIP3 H217099 1.548 1.924 1.786 -0.0571 0.2250 0.3416 + 318TIP3 OH217100 5.595 5.116 1.252 -0.3140 -0.1658 -0.1129 + 318TIP3 H117101 5.542 5.120 1.173 0.0931 -2.0207 -0.5137 + 318TIP3 H217102 5.533 5.095 1.322 -0.3730 -0.5653 -0.2853 + 319TIP3 OH217103 4.059 4.555 5.410 0.0070 0.1905 0.4952 + 319TIP3 H117104 4.072 4.650 5.413 -3.3282 0.7718 0.3480 + 319TIP3 H217105 4.107 4.527 5.332 -3.0003 2.6938 -2.6052 + 320TIP3 OH217106 4.307 1.991 1.597 0.5041 -0.1091 -0.1538 + 320TIP3 H117107 4.325 2.007 1.504 1.2334 2.0800 0.2956 + 320TIP3 H217108 4.393 1.970 1.634 0.3338 -0.2752 0.1445 + 321TIP3 OH217109 6.792 0.651 1.367 0.0584 0.3731 0.0206 + 321TIP3 H117110 6.743 0.701 1.302 -0.2338 -0.4566 -0.4105 + 321TIP3 H217111 6.726 0.600 1.413 0.4687 -0.4680 -0.3102 + 322TIP3 OH217112 6.469 3.193 6.400 0.5151 0.3768 -0.0992 + 322TIP3 H117113 6.560 3.186 0.018 0.8898 0.0939 -1.2532 + 322TIP3 H217114 6.418 3.190 0.069 1.5954 2.5047 0.7593 + 323TIP3 OH217115 4.126 3.908 5.666 -0.5099 0.0727 0.7881 + 323TIP3 H117116 4.109 3.944 5.579 0.9567 -0.4801 0.2250 + 323TIP3 H217117 4.091 3.820 5.663 0.2998 -0.2508 0.4329 + 324TIP3 OH217118 1.887 1.433 6.410 -0.9128 0.2016 -0.1116 + 324TIP3 H117119 1.810 1.409 6.359 -0.4038 0.8035 -1.1822 + 324TIP3 H217120 1.957 1.379 6.375 0.5455 3.7748 -3.3745 + 325TIP3 OH217121 6.292 6.020 5.862 0.4875 0.0731 -0.3621 + 325TIP3 H117122 6.224 6.061 5.810 0.5733 -0.0833 -0.6005 + 325TIP3 H217123 6.302 6.077 5.938 0.1271 0.1222 -0.3498 + 326TIP3 OH217124 0.768 4.156 5.380 0.6163 -0.3095 -0.2664 + 326TIP3 H117125 0.826 4.118 5.314 0.0135 -0.9514 -0.4405 + 326TIP3 H217126 0.688 4.177 5.333 1.6870 3.4247 -0.7080 + 327TIP3 OH217127 4.149 2.754 2.161 0.3801 0.2250 0.8443 + 327TIP3 H117128 4.138 2.806 2.081 2.0360 -1.4952 -0.5782 + 327TIP3 H217129 4.229 2.787 2.201 0.6431 -0.2511 0.7153 + 328TIP3 OH217130 0.808 1.811 6.354 -0.4559 -0.1803 0.5589 + 328TIP3 H117131 0.773 1.733 6.396 0.4284 0.0142 1.7172 + 328TIP3 H217132 0.835 1.867 0.015 -2.8463 2.0876 -0.1405 + 329TIP3 OH217133 5.868 5.389 1.387 -0.0773 0.8907 -0.7348 + 329TIP3 H117134 5.916 5.444 1.449 1.5698 0.3572 -1.4623 + 329TIP3 H217135 5.792 5.441 1.361 -0.2743 1.5070 0.9704 + 330TIP3 OH217136 5.861 5.090 5.815 0.2387 -0.2898 -0.9635 + 330TIP3 H117137 5.779 5.136 5.834 -0.5398 -1.9154 -0.2236 + 330TIP3 H217138 5.884 5.048 5.898 1.6502 -0.1536 -1.2622 + 331TIP3 OH217139 2.045 4.837 6.174 -0.1578 0.0911 0.8003 + 331TIP3 H117140 2.021 4.765 6.232 -0.4841 -2.2202 -1.9928 + 331TIP3 H217141 2.138 4.824 6.156 -0.4444 -0.3129 -0.5162 + 332TIP3 OH217142 1.989 0.936 5.787 0.5758 0.3643 0.6217 + 332TIP3 H117143 1.943 0.853 5.801 0.1359 0.6987 1.2062 + 332TIP3 H217144 2.076 0.910 5.756 -0.1736 -0.2665 -1.0398 + 333TIP3 OH217145 4.957 4.683 5.424 0.2571 -0.2242 -0.0354 + 333TIP3 H117146 4.862 4.687 5.423 0.2378 -0.6349 0.1795 + 333TIP3 H217147 4.985 4.773 5.443 -0.1066 -0.3025 0.8910 + 334TIP3 OH217148 6.037 3.228 5.749 0.2050 0.3314 -0.3302 + 334TIP3 H117149 6.130 3.249 5.755 0.2197 -0.0174 1.1413 + 334TIP3 H217150 6.035 3.134 5.728 0.1587 0.6932 -2.0500 + 335TIP3 OH217151 3.751 5.455 5.892 0.5656 0.0893 -0.2712 + 335TIP3 H117152 3.828 5.459 5.949 1.3586 -0.3708 -1.2766 + 335TIP3 H217153 3.711 5.542 5.900 -1.2954 -0.9128 3.5093 + 336TIP3 OH217154 5.679 0.448 1.415 -0.3366 -0.7003 -0.0078 + 336TIP3 H117155 5.632 0.494 1.346 -0.9819 -0.5267 0.5347 + 336TIP3 H217156 5.749 0.401 1.370 -0.8228 -0.6841 -0.7841 + 337TIP3 OH217157 3.625 2.942 6.012 -0.5861 -0.4544 -0.2280 + 337TIP3 H117158 3.546 2.889 6.012 0.2115 -1.6954 -0.5687 + 337TIP3 H217159 3.663 2.928 5.925 -1.5161 2.5434 -1.2331 + 338TIP3 OH217160 3.124 0.151 0.973 -0.2317 0.8051 0.3732 + 338TIP3 H117161 3.149 0.220 1.035 1.6489 0.1697 0.3768 + 338TIP3 H217162 3.190 0.082 0.985 -0.8116 -0.0726 -1.1447 + 339TIP3 OH217163 2.934 5.570 6.377 -0.1346 0.1579 -0.1479 + 339TIP3 H117164 2.890 5.650 6.407 -0.8280 -0.7606 1.3754 + 339TIP3 H217165 2.972 5.595 6.293 -2.7852 1.2916 -1.1438 + 340TIP3 OH217166 6.081 4.107 5.138 -0.3983 -0.2627 -0.3695 + 340TIP3 H117167 6.033 4.181 5.176 -1.1500 -1.1131 0.3706 + 340TIP3 H217168 6.050 4.104 5.047 -1.1944 -0.3372 -0.1058 + 341TIP3 OH217169 0.053 3.804 4.745 -0.7842 0.2574 0.1533 + 341TIP3 H117170 0.083 3.854 4.668 1.9764 -0.6234 0.5643 + 341TIP3 H217171 6.910 3.738 4.709 -1.6236 1.4740 -0.8277 + 342TIP3 OH217172 5.015 3.242 2.011 -1.0044 -0.3054 0.3226 + 342TIP3 H117173 5.002 3.236 2.105 -3.2795 -0.1437 0.0734 + 342TIP3 H217174 4.932 3.213 1.973 -0.3608 0.2201 -1.6099 + 343TIP3 OH217175 0.521 1.049 0.311 -0.4129 -0.3567 0.2585 + 343TIP3 H117176 0.475 1.074 0.391 -0.1631 -0.5966 0.4816 + 343TIP3 H217177 0.559 1.130 0.278 1.3992 -0.5868 1.6166 + 344TIP3 OH217178 2.643 4.303 0.981 0.4509 -0.1434 -0.1362 + 344TIP3 H117179 2.549 4.317 0.973 0.5543 0.4833 -0.2506 + 344TIP3 H217180 2.663 4.323 1.072 0.3118 -1.2691 0.1609 + 345TIP3 OH217181 1.380 3.324 0.526 0.4929 0.3279 -0.2599 + 345TIP3 H117182 1.456 3.303 0.580 0.3221 -1.8177 -0.7857 + 345TIP3 H217183 1.318 3.365 0.587 1.4981 0.7758 0.4805 + 346TIP3 OH217184 4.257 1.587 5.863 -0.2648 0.1664 0.6031 + 346TIP3 H117185 4.173 1.550 5.835 -1.7882 2.8509 1.2462 + 346TIP3 H217186 4.262 1.671 5.818 3.0241 -0.6403 -0.8158 + 347TIP3 OH217187 6.270 6.826 4.666 0.0205 0.3337 -0.4798 + 347TIP3 H117188 6.356 6.793 4.691 -0.9708 -2.4814 -0.3672 + 347TIP3 H217189 6.259 6.798 4.575 -0.6423 0.9499 -0.6023 + 348TIP3 OH217190 6.759 1.881 5.991 0.0671 -0.1158 0.3977 + 348TIP3 H117191 6.842 1.910 5.952 0.3028 -1.8471 -0.4712 + 348TIP3 H217192 6.717 1.830 5.922 -1.3901 0.1052 1.0942 + 349TIP3 OH217193 2.902 5.469 5.413 -0.1370 -0.1907 0.1935 + 349TIP3 H117194 2.836 5.454 5.482 -2.1942 2.2086 -1.0949 + 349TIP3 H217195 2.861 5.435 5.334 0.6230 0.4545 -0.4858 + 350TIP3 OH217196 0.262 3.325 4.204 -0.2089 0.2602 0.9052 + 350TIP3 H117197 0.201 3.252 4.215 0.3412 -0.2091 0.8576 + 350TIP3 H217198 0.207 3.397 4.173 -0.7451 -0.1468 0.8892 + 351TIP3 OH217199 3.804 0.324 0.656 -0.3483 -0.0679 -0.6840 + 351TIP3 H117200 3.900 0.322 0.653 -0.3497 -0.0438 -0.7442 + 351TIP3 H217201 3.780 0.245 0.704 -0.3106 -0.2412 -0.9479 + 352TIP3 OH217202 1.314 3.928 0.891 0.0745 0.3952 -0.1314 + 352TIP3 H117203 1.240 3.928 0.952 0.5825 -1.5080 0.5439 + 352TIP3 H217204 1.375 3.863 0.927 0.9817 0.1757 -1.9772 + 353TIP3 OH217205 4.386 6.466 4.688 -0.0071 -0.0549 -0.1772 + 353TIP3 H117206 4.323 6.443 4.755 -1.3388 3.3269 -0.0668 + 353TIP3 H217207 4.333 6.494 4.613 1.3485 0.7494 -0.8876 + 354TIP3 OH217208 6.543 5.518 6.184 0.2013 0.3794 -0.1186 + 354TIP3 H117209 6.499 5.480 6.108 -0.3941 0.7017 0.0512 + 354TIP3 H217210 6.636 5.509 6.166 0.0753 -1.0256 -0.1423 + 355TIP3 OH217211 0.528 5.418 0.800 -0.7713 0.0367 0.2994 + 355TIP3 H117212 0.460 5.365 0.759 0.1981 -1.2248 0.2500 + 355TIP3 H217213 0.499 5.430 0.890 -1.1536 -0.3457 0.2307 + 356TIP3 OH217214 5.907 1.016 6.379 0.2173 0.0287 0.2668 + 356TIP3 H117215 5.864 1.087 6.332 0.7855 -0.6675 -1.3556 + 356TIP3 H217216 5.870 1.020 0.055 -1.6885 0.6925 -0.5174 + 357TIP3 OH217217 2.250 2.356 0.987 0.2717 0.6125 0.0591 + 357TIP3 H117218 2.329 2.379 0.939 0.7606 1.3382 1.1530 + 357TIP3 H217219 2.281 2.301 1.059 -0.4462 -0.4868 -0.4440 + 358TIP3 OH217220 3.988 4.737 5.745 0.3526 -0.3806 0.5049 + 358TIP3 H117221 3.959 4.827 5.761 0.7216 -0.5957 2.6450 + 358TIP3 H217222 3.919 4.699 5.691 -0.0108 1.0416 -0.0913 + 359TIP3 OH217223 6.586 1.882 6.183 0.0790 0.3778 0.2386 + 359TIP3 H117224 6.517 1.887 6.117 -0.8235 -1.8810 0.9139 + 359TIP3 H217225 6.665 1.859 6.133 -0.1710 0.6009 -0.2720 + 360TIP3 OH217226 5.148 6.174 5.527 0.0095 0.8957 0.4356 + 360TIP3 H117227 5.172 6.128 5.446 -0.1106 0.6899 0.5170 + 360TIP3 H217228 5.183 6.262 5.516 -1.5686 1.4428 -0.6337 + 361TIP3 OH217229 1.706 2.198 5.413 -0.2149 -0.0087 -1.0309 + 361TIP3 H117230 1.738 2.119 5.367 1.0743 0.6379 -1.2887 + 361TIP3 H217231 1.632 2.167 5.465 1.0044 -1.6666 -0.1795 + 362TIP3 OH217232 5.328 5.796 0.246 0.1592 -0.1236 -0.1890 + 362TIP3 H117233 5.243 5.809 0.204 -1.4785 1.1067 3.1710 + 362TIP3 H217234 5.355 5.708 0.219 -2.3693 -0.7073 -1.0587 + 363TIP3 OH217235 1.271 3.180 4.864 -0.2537 0.0022 -0.2758 + 363TIP3 H117236 1.217 3.246 4.820 -0.7988 -0.3276 -0.1055 + 363TIP3 H217237 1.357 3.189 4.823 0.0448 1.7153 0.6339 + 364TIP3 OH217238 5.629 0.923 6.238 -0.3023 0.2788 -0.1694 + 364TIP3 H117239 5.699 0.985 6.220 0.7066 -0.9373 -0.5723 + 364TIP3 H217240 5.647 0.891 6.326 0.3398 -0.8680 -0.6913 + 365TIP3 OH217241 4.421 5.617 0.180 0.1501 0.1444 -0.0863 + 365TIP3 H117242 4.372 5.574 0.110 0.2418 -0.1475 0.0285 + 365TIP3 H217243 4.425 5.553 0.250 1.5754 -0.2216 -0.4688 + 366TIP3 OH217244 5.754 6.741 5.962 -0.6198 0.7097 0.2392 + 366TIP3 H117245 5.735 6.794 6.040 1.9077 1.3643 0.5106 + 366TIP3 H217246 5.760 6.805 5.891 -0.2987 0.4524 0.0332 + 367TIP3 OH217247 0.831 2.531 5.707 -0.1593 -0.2965 -0.2028 + 367TIP3 H117248 0.889 2.500 5.637 -0.4234 -1.0646 -0.0852 + 367TIP3 H217249 0.831 2.461 5.771 -1.0137 -0.1873 -0.0751 + 368TIP3 OH217250 4.008 4.573 0.347 0.3488 0.1810 0.2147 + 368TIP3 H117251 3.921 4.544 0.319 0.1526 -0.6497 1.6055 + 368TIP3 H217252 3.996 4.602 0.437 1.4295 0.5014 0.2719 + 369TIP3 OH217253 0.711 0.597 5.792 -0.4428 0.4169 0.0139 + 369TIP3 H117254 0.765 0.585 5.714 -1.9137 -2.3080 -0.6848 + 369TIP3 H217255 0.678 0.687 5.785 -1.4487 -0.0867 -3.1382 + 370TIP3 OH217256 3.910 0.254 5.757 -0.4277 0.3715 -0.2344 + 370TIP3 H117257 3.940 0.175 5.713 -1.2456 -1.0164 1.5838 + 370TIP3 H217258 3.979 0.274 5.820 -0.7290 0.4565 0.0713 + 371TIP3 OH217259 0.142 4.749 4.687 0.1697 -0.6281 -0.3785 + 371TIP3 H117260 0.216 4.688 4.687 2.0008 1.4272 1.3112 + 371TIP3 H217261 0.065 4.693 4.683 1.7312 -3.0798 1.3116 + 372TIP3 OH217262 0.659 5.965 6.163 -0.1748 0.4788 -0.3492 + 372TIP3 H117263 0.582 5.999 6.116 -1.4448 -1.8926 -0.1732 + 372TIP3 H217264 0.724 5.949 6.095 -1.0820 -0.5431 -1.0207 + 373TIP3 OH217265 0.030 0.908 0.890 -0.1414 -0.1785 -0.0350 + 373TIP3 H117266 0.038 0.877 0.980 -0.4762 -1.5414 -0.4654 + 373TIP3 H217267 0.093 0.980 0.884 0.9231 -1.0041 0.8790 + 374TIP3 OH217268 0.065 4.164 5.570 0.2294 0.0368 0.5657 + 374TIP3 H117269 0.048 4.225 5.498 1.8677 1.0452 0.9689 + 374TIP3 H217270 6.902 4.110 5.574 0.5616 -0.9861 -2.8501 + 375TIP3 OH217271 4.467 3.263 0.838 0.4869 0.2436 0.3786 + 375TIP3 H117272 4.514 3.334 0.882 0.1421 0.5740 0.2181 + 375TIP3 H217273 4.376 3.273 0.865 -0.1671 1.8297 -2.1102 + 376TIP3 OH217274 5.306 5.262 6.081 0.4500 0.6012 -0.4248 + 376TIP3 H117275 5.297 5.169 6.105 1.8543 -0.1976 -2.6987 + 376TIP3 H217276 5.359 5.299 6.152 0.7202 -0.5714 0.0182 + 377TIP3 OH217277 2.338 4.344 4.739 -0.1790 -0.2467 -0.8740 + 377TIP3 H117278 2.356 4.252 4.759 -0.3754 -0.4800 -1.7243 + 377TIP3 H217279 2.274 4.341 4.668 0.5226 0.5280 -1.5698 + 378TIP3 OH217280 4.600 3.929 1.155 -0.4227 0.0923 -0.4912 + 378TIP3 H117281 4.566 3.920 1.244 -1.4535 -2.5325 -1.0575 + 378TIP3 H217282 4.590 4.023 1.135 0.3516 0.8719 2.2857 + 379TIP3 OH217283 4.852 4.068 1.145 -0.8377 0.0224 0.7209 + 379TIP3 H117284 4.848 4.024 1.230 -0.9342 -0.4823 0.4613 + 379TIP3 H217285 4.936 4.041 1.108 -0.5456 0.6865 0.8885 + 380TIP3 OH217286 5.628 0.175 0.577 0.1509 -0.0805 -0.2558 + 380TIP3 H117287 5.679 0.140 0.650 -0.2413 -0.6592 -0.2555 + 380TIP3 H217288 5.626 0.103 0.513 0.0022 0.2186 -0.5873 + 381TIP3 OH217289 5.900 2.654 6.297 -0.4924 0.4781 0.2697 + 381TIP3 H117290 5.882 2.741 6.332 -1.7415 -0.4775 2.1401 + 381TIP3 H217291 5.844 2.648 6.219 -0.2395 1.3861 -0.0066 + 382TIP3 OH217292 3.818 4.868 0.496 0.0286 0.5674 0.7350 + 382TIP3 H117293 3.793 4.929 0.566 -0.0255 2.1550 -0.5947 + 382TIP3 H217294 3.879 4.808 0.538 -0.8696 0.7569 2.4140 + 383TIP3 OH217295 1.650 2.750 0.390 -0.3811 0.8200 0.2762 + 383TIP3 H117296 1.563 2.781 0.365 -0.2848 2.1029 1.4232 + 383TIP3 H217297 1.664 2.788 0.477 1.1090 0.1937 0.3220 + 384TIP3 OH217298 3.673 1.398 1.178 0.6901 -0.0149 -0.4089 + 384TIP3 H117299 3.710 1.318 1.215 -1.5502 -1.0236 -0.1411 + 384TIP3 H217300 3.688 1.464 1.245 -1.2858 -1.2983 1.4646 + 385TIP3 OH217301 2.325 1.985 0.975 -0.6404 -0.1656 -0.0979 + 385TIP3 H117302 2.323 2.049 1.045 -0.5534 -1.0652 0.7436 + 385TIP3 H217303 2.255 1.923 0.996 0.4127 -1.3493 0.1049 + 386TIP3 OH217304 3.372 1.513 5.379 0.7968 -1.0600 -0.3235 + 386TIP3 H117305 3.367 1.425 5.340 -1.7637 -1.3213 0.4528 + 386TIP3 H217306 3.281 1.543 5.383 1.2554 0.2134 2.6192 + 387TIP3 OH217307 0.944 6.899 5.292 0.1943 0.4952 0.0054 + 387TIP3 H117308 0.943 6.835 5.363 0.2330 -0.4002 -0.7830 + 387TIP3 H217309 1.012 0.046 5.317 1.0360 -0.4710 0.1843 + 388TIP3 OH217310 5.200 6.026 0.775 -0.0460 -0.3017 0.4242 + 388TIP3 H117311 5.290 6.035 0.805 -0.2366 -1.4352 1.3933 + 388TIP3 H217312 5.150 6.001 0.853 -0.7027 -2.4227 -0.5885 + 389TIP3 OH217313 0.504 6.147 0.751 0.0850 -0.2003 -0.2274 + 389TIP3 H117314 0.498 6.052 0.745 1.0380 -0.2423 -0.8155 + 389TIP3 H217315 0.553 6.162 0.832 0.0958 -0.2232 -0.2296 + 390TIP3 OH217316 1.657 5.861 1.065 -0.2523 0.4011 0.3287 + 390TIP3 H117317 1.614 5.840 1.148 -0.1246 2.7047 1.0588 + 390TIP3 H217318 1.748 5.879 1.089 -0.0726 0.5091 -0.4113 + 391TIP3 OH217319 6.005 5.015 6.067 0.7655 -0.0386 0.5096 + 391TIP3 H117320 6.007 4.979 6.156 -1.7902 -1.1346 0.1887 + 391TIP3 H217321 6.047 4.947 6.013 1.3394 0.1520 0.7049 + 392TIP3 OH217322 0.271 1.585 1.078 0.2298 -0.0347 0.4324 + 392TIP3 H117323 0.300 1.610 1.165 0.8045 -0.4109 0.3596 + 392TIP3 H217324 0.242 1.494 1.088 -2.1671 0.7168 0.7747 + 393TIP3 OH217325 0.501 0.067 5.762 0.1000 -0.3628 0.3354 + 393TIP3 H117326 0.490 0.100 5.673 1.3332 0.1597 0.3493 + 393TIP3 H217327 0.492 6.887 5.754 1.1778 -0.4202 -0.5405 + 394TIP3 OH217328 6.565 1.757 5.828 0.4210 -0.1848 0.1609 + 394TIP3 H117329 6.519 1.680 5.796 0.8012 -0.0077 -0.8289 + 394TIP3 H217330 6.509 1.791 5.898 -0.7382 -0.2157 -0.7297 + 395TIP3 OH217331 5.454 6.238 0.162 -0.1897 -0.0457 0.1846 + 395TIP3 H117332 5.377 6.276 0.120 2.2015 2.6483 -2.3203 + 395TIP3 H217333 5.441 6.254 0.255 -2.0720 1.5832 -0.2734 + 396TIP3 OH217334 0.477 3.550 0.037 0.1292 -0.0926 -0.7403 + 396TIP3 H117335 0.431 3.573 0.118 1.8820 -2.3302 1.0596 + 396TIP3 H217336 0.412 3.561 6.380 -0.9203 3.8488 0.5968 + 397TIP3 OH217337 2.230 5.502 5.421 -0.1599 -0.1679 -0.3780 + 397TIP3 H117338 2.213 5.595 5.403 -2.5574 -0.8285 -1.9230 + 397TIP3 H217339 2.173 5.481 5.495 -0.0837 -0.5530 -0.4252 + 398TIP3 OH217340 0.169 2.712 5.363 0.3422 0.7765 0.3485 + 398TIP3 H117341 0.157 2.784 5.302 0.2065 -0.6789 -1.4218 + 398TIP3 H217342 0.261 2.688 5.356 -0.0858 -0.6662 -0.8306 + 399TIP3 OH217343 4.639 6.298 5.950 0.0472 -0.0301 -0.0140 + 399TIP3 H117344 4.594 6.214 5.942 -0.3673 0.1240 0.5941 + 399TIP3 H217345 4.638 6.317 6.044 -1.5020 1.5092 -0.2874 + 400TIP3 OH217346 5.380 1.185 5.109 0.3972 -0.0325 0.1169 + 400TIP3 H117347 5.405 1.103 5.068 1.2917 0.0748 0.4128 + 400TIP3 H217348 5.292 1.169 5.144 0.8731 -1.1409 0.8853 + 401TIP3 OH217349 4.165 3.402 0.236 0.3712 1.0087 -0.4999 + 401TIP3 H117350 4.190 3.393 0.144 -0.8931 2.1051 -0.9873 + 401TIP3 H217351 4.134 3.315 0.260 1.1385 0.5953 -0.9789 + 402TIP3 OH217352 0.464 2.130 0.879 -0.0937 0.5493 0.0176 + 402TIP3 H117353 0.381 2.161 0.844 -0.7851 -2.5498 -1.4214 + 402TIP3 H217354 0.528 2.149 0.810 -0.3273 -0.2453 -0.4314 + 403TIP3 OH217355 4.853 0.241 1.116 -0.4715 -0.1861 -0.4647 + 403TIP3 H117356 4.842 0.313 1.053 1.1152 0.7094 0.2094 + 403TIP3 H217357 4.805 0.270 1.194 0.9864 0.6662 0.1625 + 404TIP3 OH217358 1.183 6.130 4.976 -0.5170 0.4556 0.4620 + 404TIP3 H117359 1.110 6.069 4.987 -0.3787 0.1858 -0.0506 + 404TIP3 H217360 1.260 6.073 4.971 -0.5276 0.5529 -1.4384 + 405TIP3 OH217361 4.051 5.839 0.694 0.4049 0.0438 -0.2267 + 405TIP3 H117362 4.059 5.751 0.657 2.7696 -0.8469 2.0404 + 405TIP3 H217363 4.041 5.824 0.788 -0.3218 2.2092 0.0885 + 406TIP3 OH217364 5.637 4.932 0.508 0.5765 -0.2238 0.2486 + 406TIP3 H117365 5.549 4.895 0.516 1.4610 -3.1599 -1.7746 + 406TIP3 H217366 5.623 5.019 0.473 -1.5359 -0.4333 0.4262 + 407TIP3 OH217367 1.356 2.868 0.916 -0.3431 0.1104 0.1416 + 407TIP3 H117368 1.445 2.865 0.951 -0.5895 0.0287 0.7865 + 407TIP3 H217369 1.319 2.949 0.951 -0.2434 0.5957 -0.8448 + 408TIP3 OH217370 5.019 3.697 5.366 -0.5923 0.0805 0.9130 + 408TIP3 H117371 5.018 3.703 5.461 -0.0738 0.3243 0.9043 + 408TIP3 H217372 4.974 3.615 5.347 -1.3074 0.3656 1.3358 + 409TIP3 OH217373 5.307 6.502 6.411 -0.0595 -0.0158 -0.2067 + 409TIP3 H117374 5.275 6.592 0.009 -0.0059 0.5284 -3.8205 + 409TIP3 H217375 5.403 6.511 6.408 0.0345 -0.4404 0.8826 + 410TIP3 OH217376 2.515 6.667 6.055 -0.0850 0.7086 0.2109 + 410TIP3 H117377 2.573 6.631 6.121 0.2298 -1.1243 -1.0026 + 410TIP3 H217378 2.573 6.701 5.987 -0.3706 -0.9422 -0.9105 + 411TIP3 OH217379 5.985 6.717 5.599 -0.1996 -0.6837 -0.3503 + 411TIP3 H117380 5.960 6.804 5.630 1.1459 0.4586 -2.2733 + 411TIP3 H217381 5.913 6.660 5.627 -0.9435 0.9430 1.2708 + 412TIP3 OH217382 4.055 5.794 6.059 0.5126 0.0549 0.6804 + 412TIP3 H117383 4.118 5.741 6.010 1.1748 2.0468 -0.7421 + 412TIP3 H217384 3.978 5.797 6.002 1.1950 2.1735 -0.2326 + 413TIP3 OH217385 3.352 5.982 0.682 -0.0988 -0.1674 -0.4531 + 413TIP3 H117386 3.322 5.949 0.767 -2.2824 3.1190 0.2334 + 413TIP3 H217387 3.412 6.054 0.705 -2.9934 2.8055 -1.3780 + 414TIP3 OH217388 5.611 2.571 1.077 0.6471 -0.1885 0.0351 + 414TIP3 H117389 5.658 2.519 1.142 0.5666 -0.3950 -0.0741 + 414TIP3 H217390 5.522 2.578 1.112 0.3847 -0.9943 -0.4568 + 415TIP3 OH217391 0.154 5.745 4.747 -0.1434 -0.4978 0.5014 + 415TIP3 H117392 0.065 5.756 4.714 -0.2152 0.0643 0.8665 + 415TIP3 H217393 0.183 5.660 4.711 -1.4278 -1.5091 1.7624 + 416TIP3 OH217394 2.511 2.645 6.176 -0.2052 -0.6462 0.7313 + 416TIP3 H117395 2.464 2.724 6.201 1.7014 0.1201 2.2053 + 416TIP3 H217396 2.524 2.654 6.081 1.5650 1.8325 1.0915 + 417TIP3 OH217397 6.239 1.465 6.115 -0.2907 -0.0107 0.0800 + 417TIP3 H117398 6.332 1.486 6.104 -0.2370 -0.0092 0.5143 + 417TIP3 H217399 6.239 1.382 6.163 -0.5160 0.3918 0.7882 + 418TIP3 OH217400 2.218 6.718 0.411 -0.0424 0.3393 0.5718 + 418TIP3 H117401 2.268 6.768 0.348 1.1742 -1.3652 0.1225 + 418TIP3 H217402 2.273 6.714 0.489 -0.8275 1.0383 1.1878 + 419TIP3 OH217403 1.827 2.646 0.133 -0.1195 0.3759 0.0431 + 419TIP3 H117404 1.732 2.634 0.121 -0.1582 0.5523 0.1817 + 419TIP3 H217405 1.862 2.642 0.044 -0.2062 -0.1430 0.0299 + 420TIP3 OH217406 5.597 5.385 5.545 -0.4883 0.2096 0.2210 + 420TIP3 H117407 5.557 5.431 5.471 -0.5130 0.4552 0.3877 + 420TIP3 H217408 5.688 5.370 5.517 0.3151 2.7426 1.2115 + 421TIP3 OH217409 2.847 0.204 5.490 0.4233 -0.4880 -0.7637 + 421TIP3 H117410 2.938 0.187 5.464 0.0675 -3.6711 -0.3327 + 421TIP3 H217411 2.844 0.299 5.504 3.0535 0.0619 -2.9605 + 422TIP3 OH217412 4.313 3.566 0.668 -0.5526 -0.1346 0.3008 + 422TIP3 H117413 4.254 3.617 0.724 -0.6923 0.2881 -0.2272 + 422TIP3 H217414 4.399 3.606 0.681 -0.9637 1.5120 -1.5507 + 423TIP3 OH217415 4.005 5.641 0.187 -0.8778 -0.4179 0.4107 + 423TIP3 H117416 3.995 5.626 0.093 -2.1393 -2.0463 0.7521 + 423TIP3 H217417 4.071 5.578 0.214 -1.2956 -0.7132 0.7682 + 424TIP3 OH217418 4.768 3.049 4.726 -0.2713 0.2486 -0.2840 + 424TIP3 H117419 4.756 3.143 4.740 -1.3461 0.1390 -0.3669 + 424TIP3 H217420 4.694 3.008 4.772 0.5855 -0.6059 0.3715 + 425TIP3 OH217421 1.021 4.998 6.002 -0.1354 0.1044 -0.1535 + 425TIP3 H117422 1.020 5.001 6.098 -0.6668 0.1233 -0.1541 + 425TIP3 H217423 1.049 4.909 5.981 -2.2121 -0.6566 0.0594 + 426TIP3 OH217424 4.317 2.782 6.015 0.4968 0.5356 -0.1789 + 426TIP3 H117425 4.323 2.774 6.110 1.4234 1.0718 -0.1859 + 426TIP3 H217426 4.375 2.713 5.981 -0.6682 -0.3800 -0.3886 + 427TIP3 OH217427 5.447 1.612 4.725 -0.0869 -0.1001 -0.0202 + 427TIP3 H117428 5.460 1.706 4.723 -1.4621 0.0975 -1.0671 + 427TIP3 H217429 5.520 1.578 4.777 0.2169 1.5641 0.6830 + 428TIP3 OH217430 1.858 2.858 6.126 -0.3001 0.2360 0.2283 + 428TIP3 H117431 1.909 2.933 6.096 0.4689 -0.2557 0.2733 + 428TIP3 H217432 1.778 2.896 6.162 0.1882 1.0482 0.4764 + 429TIP3 OH217433 5.737 1.458 0.372 0.0805 -0.4071 0.3949 + 429TIP3 H117434 5.671 1.514 0.413 -0.3675 0.4056 -1.3584 + 429TIP3 H217435 5.707 1.369 0.391 -1.0143 -0.0446 0.4325 + 430TIP3 OH217436 4.894 3.290 0.065 0.2702 0.3214 -0.9018 + 430TIP3 H117437 4.849 3.370 0.095 -0.5190 -0.1499 -0.8069 + 430TIP3 H217438 4.836 3.219 0.091 1.2435 -0.3372 -0.4624 + 431TIP3 OH217439 4.733 5.430 1.170 0.1589 -0.6611 -0.4620 + 431TIP3 H117440 4.805 5.493 1.161 1.3621 -1.7398 1.2417 + 431TIP3 H217441 4.768 5.348 1.138 -0.8570 -0.8861 -1.0622 + 432TIP3 OH217442 1.155 5.604 4.652 -0.0985 0.1926 0.2554 + 432TIP3 H117443 1.064 5.581 4.631 -0.0304 0.7634 -0.7257 + 432TIP3 H217444 1.148 5.663 4.726 -0.5744 0.6563 -0.1509 + 433TIP3 OH217445 1.213 6.063 0.225 -0.1210 -0.0944 0.3250 + 433TIP3 H117446 1.156 5.992 0.253 2.7387 -2.1310 1.4427 + 433TIP3 H217447 1.293 6.052 0.277 1.6317 2.0532 -1.6706 + 434TIP3 OH217448 6.727 0.484 6.026 0.0300 -0.4700 0.2236 + 434TIP3 H117449 6.688 0.550 6.084 -0.3268 1.3465 -1.9265 + 434TIP3 H217450 6.821 0.499 6.035 -0.0343 0.0713 0.0608 + 435TIP3 OH217451 1.671 1.762 0.046 0.1470 0.2566 -0.6312 + 435TIP3 H117452 1.603 1.808 6.409 -2.1184 -1.3836 0.7675 + 435TIP3 H217453 1.640 1.763 0.137 2.1898 -0.3037 0.1427 + 436TIP3 OH217454 0.493 6.385 5.329 1.1113 0.0059 -0.3277 + 436TIP3 H117455 0.409 6.354 5.364 0.5021 0.9732 -0.8873 + 436TIP3 H217456 0.469 6.438 5.253 2.1912 0.9144 -0.0501 + 437TIP3 OH217457 1.334 1.604 0.412 -0.3227 0.2176 -0.0633 + 437TIP3 H117458 1.343 1.698 0.425 1.1890 -0.0851 1.4788 + 437TIP3 H217459 1.393 1.565 0.477 -1.9425 -1.8245 0.2924 + 438TIP3 OH217460 1.128 5.266 4.648 0.5128 0.0454 -0.4815 + 438TIP3 H117461 1.088 5.220 4.721 1.0761 -0.2056 -0.3279 + 438TIP3 H217462 1.070 5.341 4.633 0.5836 0.2922 0.4408 + 439TIP3 OH217463 4.936 1.611 5.660 -0.2342 0.1417 -0.2445 + 439TIP3 H117464 4.876 1.555 5.612 -1.5481 0.3841 1.0460 + 439TIP3 H217465 4.966 1.675 5.596 -1.6058 0.2009 -0.8541 + 440TIP3 OH217466 6.338 4.921 4.854 0.1336 0.3993 0.0402 + 440TIP3 H117467 6.412 4.867 4.880 0.0834 -0.6709 -1.8923 + 440TIP3 H217468 6.262 4.862 4.862 0.0335 0.2434 -1.7553 + 441TIP3 OH217469 0.348 3.928 5.190 0.3180 -0.1659 0.0222 + 441TIP3 H117470 0.293 3.850 5.192 0.0268 0.0566 0.8954 + 441TIP3 H217471 0.391 3.930 5.275 0.8062 0.2872 -0.2251 + 442TIP3 OH217472 1.829 2.497 1.786 0.8580 -0.7101 -0.4105 + 442TIP3 H117473 1.770 2.423 1.794 -0.1471 -0.1932 -2.3133 + 442TIP3 H217474 1.911 2.459 1.753 0.3189 -1.0084 -1.4743 + 443TIP3 OH217475 5.454 1.799 1.239 -0.6221 0.7257 -0.2835 + 443TIP3 H117476 5.546 1.809 1.263 -1.0398 -0.2638 1.9984 + 443TIP3 H217477 5.406 1.834 1.313 -2.0592 -1.1178 -0.2639 + 444TIP3 OH217478 3.505 5.683 0.085 0.0320 0.2618 -0.1848 + 444TIP3 H117479 3.459 5.606 0.052 -4.2019 1.8919 1.1528 + 444TIP3 H217480 3.476 5.691 0.176 1.3878 2.6907 0.1258 + 445TIP3 OH217481 6.468 0.386 6.153 -0.0464 -0.0555 0.4380 + 445TIP3 H117482 6.401 0.444 6.189 -1.1551 -0.1082 -1.4359 + 445TIP3 H217483 6.551 0.431 6.172 -0.5953 0.1613 2.5044 + 446TIP3 OH217484 5.135 0.667 0.941 -0.6744 -0.4649 -0.3610 + 446TIP3 H117485 5.159 0.670 1.034 -1.1896 -1.9224 -0.1460 + 446TIP3 H217486 5.100 0.754 0.922 1.0472 0.4297 0.3371 + 447TIP3 OH217487 3.117 6.758 1.385 0.0902 -0.0052 -0.4228 + 447TIP3 H117488 3.156 6.765 1.299 0.2435 0.4750 -0.3176 + 447TIP3 H217489 3.076 6.671 1.387 1.2202 -0.5483 -0.4988 + 448TIP3 OH217490 5.869 3.398 5.416 0.4698 0.1084 0.0958 + 448TIP3 H117491 5.877 3.317 5.467 3.3066 0.6995 0.7596 + 448TIP3 H217492 5.908 3.377 5.331 1.6589 0.8497 0.4329 + 449TIP3 OH217493 0.985 2.184 0.145 -0.6459 -0.1593 -0.0320 + 449TIP3 H117494 0.973 2.242 0.220 -0.8092 -0.9398 0.5700 + 449TIP3 H217495 1.068 2.211 0.106 -1.2340 1.1736 -0.4225 + 450TIP3 OH217496 2.244 3.565 5.097 -0.2530 -0.0928 0.2981 + 450TIP3 H117497 2.233 3.471 5.110 -0.5095 -0.1159 -0.0884 + 450TIP3 H217498 2.275 3.574 5.007 -1.4660 0.2736 -0.1043 + 451TIP3 OH217499 1.620 3.342 1.384 -0.3448 0.5781 0.3435 + 451TIP3 H117500 1.620 3.257 1.340 0.2741 0.8847 -0.2691 + 451TIP3 H217501 1.530 3.374 1.375 0.0656 1.2655 -1.9755 + 452TIP3 OH217502 0.656 6.247 5.481 0.2275 -0.5910 0.3198 + 452TIP3 H117503 0.605 6.307 5.427 3.5621 1.7404 -0.5533 + 452TIP3 H217504 0.595 6.177 5.504 -2.6250 0.7142 -2.5635 + 453TIP3 OH217505 6.744 3.229 5.387 0.3600 0.0531 -0.6322 + 453TIP3 H117506 6.654 3.197 5.397 0.7764 -0.8700 0.3327 + 453TIP3 H217507 6.783 3.171 5.322 0.5146 -0.1336 -0.3776 + 454TIP3 OH217508 2.353 6.480 1.272 0.2652 0.2514 -0.5674 + 454TIP3 H117509 2.433 6.524 1.301 0.9654 -0.3659 -1.4872 + 454TIP3 H217510 2.379 6.388 1.264 -0.3611 0.1391 -1.4596 + 455TIP3 OH217511 6.202 3.271 5.371 -0.2049 -0.1099 0.1054 + 455TIP3 H117512 6.128 3.309 5.323 -0.6943 -0.6293 0.4412 + 455TIP3 H217513 6.270 3.260 5.304 -0.2875 0.7233 -0.1306 + 456TIP3 OH217514 0.707 2.510 1.573 0.4983 -0.1994 0.6159 + 456TIP3 H117515 0.702 2.529 1.667 0.9071 -1.3567 0.8895 + 456TIP3 H217516 0.622 2.535 1.539 0.1155 -0.3698 1.4236 + 457TIP3 OH217517 1.111 1.525 5.990 -0.1685 0.0975 0.0076 + 457TIP3 H117518 1.035 1.470 5.973 0.1608 -0.2655 -0.3293 + 457TIP3 H217519 1.180 1.488 5.935 -0.1171 1.2535 -0.7429 + 458TIP3 OH217520 0.886 5.309 4.848 -0.2518 0.1704 0.2513 + 458TIP3 H117521 0.918 5.223 4.875 -0.6768 -0.9042 -2.3539 + 458TIP3 H217522 0.795 5.295 4.824 -0.4548 1.4434 0.2065 + 459TIP3 OH217523 5.614 2.132 5.803 0.2500 -0.4045 -0.0578 + 459TIP3 H117524 5.649 2.221 5.805 -0.4460 -0.1259 0.7318 + 459TIP3 H217525 5.550 2.130 5.874 -2.3275 -0.4654 -2.2261 + 460TIP3 OH217526 0.306 1.084 5.672 -0.3788 -0.0692 -0.4155 + 460TIP3 H117527 0.319 1.173 5.639 -0.4802 0.3271 0.5934 + 460TIP3 H217528 0.236 1.049 5.617 -2.0338 1.3266 0.7074 + 461TIP3 OH217529 2.474 0.703 0.396 -0.2147 0.8252 0.2879 + 461TIP3 H117530 2.522 0.639 0.344 -0.3220 1.2089 -0.2868 + 461TIP3 H217531 2.391 0.715 0.349 -0.0233 1.7000 0.1649 + 462TIP3 OH217532 4.098 2.921 6.079 0.4319 0.3261 0.7005 + 462TIP3 H117533 4.085 2.861 6.153 2.3321 0.7571 1.4621 + 462TIP3 H217534 4.163 2.877 6.024 -0.9278 0.0344 -0.7404 + 463TIP3 OH217535 4.359 1.484 5.047 -0.0835 -0.0594 -0.6243 + 463TIP3 H117536 4.396 1.417 4.989 1.1682 -2.0595 2.2258 + 463TIP3 H217537 4.383 1.567 5.006 2.0527 -1.3292 -2.1703 + 464TIP3 OH217538 3.546 5.720 0.561 -0.2658 0.0697 -0.8216 + 464TIP3 H117539 3.628 5.768 0.550 0.0357 -0.2215 0.1143 + 464TIP3 H217540 3.563 5.657 0.631 -1.0309 -0.5785 -1.1916 + 465TIP3 OH217541 1.410 5.013 5.352 0.0883 -0.6586 0.1081 + 465TIP3 H117542 1.394 5.004 5.258 -1.0109 -1.8128 0.3845 + 465TIP3 H217543 1.501 4.984 5.364 -0.4868 -2.7478 -0.3027 + 466TIP3 OH217544 0.975 0.470 1.285 -0.0108 0.3723 -0.3831 + 466TIP3 H117545 0.996 0.387 1.328 0.4149 0.6440 -0.0678 + 466TIP3 H217546 0.907 0.509 1.341 -0.4941 0.0574 -0.7443 + 467TIP3 OH217547 2.450 3.285 1.653 0.0591 0.3168 0.2349 + 467TIP3 H117548 2.383 3.314 1.591 -0.6269 -1.8916 -0.1581 + 467TIP3 H217549 2.522 3.255 1.598 0.4287 0.5371 0.5942 + 468TIP3 OH217550 4.502 6.471 5.311 0.3761 -0.3022 -0.7339 + 468TIP3 H117551 4.460 6.542 5.359 1.4202 -0.3133 0.2277 + 468TIP3 H217552 4.538 6.513 5.233 0.7348 0.1795 -0.3162 + 469TIP3 OH217553 1.551 3.794 5.303 0.4769 -0.0131 -0.1984 + 469TIP3 H117554 1.629 3.813 5.252 1.3613 -0.3773 0.9556 + 469TIP3 H217555 1.487 3.859 5.276 1.6002 1.0899 -0.2622 + 470TIP3 OH217556 2.103 5.893 0.048 -0.1344 -0.1393 0.6168 + 470TIP3 H117557 2.174 5.949 0.018 1.5202 -1.4453 1.9162 + 470TIP3 H217558 2.031 5.953 0.066 1.1483 1.4130 0.7789 + 471TIP3 OH217559 2.076 4.468 1.123 0.1095 -0.0399 -0.3489 + 471TIP3 H117560 2.108 4.411 1.193 -0.3281 -0.2478 -0.3082 + 471TIP3 H217561 2.054 4.408 1.052 -1.5887 -0.0766 0.1649 + 472TIP3 OH217562 6.780 4.795 5.942 0.3307 -0.0703 -0.8254 + 472TIP3 H117563 6.722 4.871 5.946 -1.1123 -1.1571 -0.1206 + 472TIP3 H217564 6.856 4.821 5.993 -1.9998 -0.5213 3.3561 + 473TIP3 OH217565 2.421 4.049 4.290 0.2181 -0.1689 -0.1114 + 473TIP3 H117566 2.365 4.085 4.358 -1.9334 -0.7233 -1.4881 + 473TIP3 H217567 2.393 3.958 4.281 1.5157 -0.5373 -0.6923 + 474TIP3 OH217568 4.623 3.719 6.384 0.5596 -0.2107 0.3406 + 474TIP3 H117569 4.686 3.702 0.041 -0.3063 -1.1018 0.9392 + 474TIP3 H217570 4.537 3.715 0.015 0.0524 0.3592 -0.5663 + 475TIP3 OH217571 6.087 4.018 4.383 0.5163 -0.2208 -0.4934 + 475TIP3 H117572 6.009 4.052 4.427 1.5801 0.0876 1.2720 + 475TIP3 H217573 6.141 4.095 4.367 1.1482 -0.6009 -0.2210 + 476TIP3 OH217574 6.906 5.222 6.311 -0.5918 -0.6097 -0.3666 + 476TIP3 H117575 6.867 5.262 6.388 -0.1365 -0.7849 -0.0415 + 476TIP3 H217576 0.076 5.190 6.341 -1.2582 -2.5188 -0.4036 + 477TIP3 OH217577 2.499 0.108 6.184 -0.5431 0.4244 -0.2720 + 477TIP3 H117578 2.563 0.178 6.198 1.8862 -1.9491 1.7641 + 477TIP3 H217579 2.544 0.045 6.128 -1.0363 -1.3258 1.2002 + 478TIP3 OH217580 3.531 1.270 6.222 0.0935 -0.0722 0.2559 + 478TIP3 H117581 3.554 1.178 6.234 0.4153 -0.0464 -0.1063 + 478TIP3 H217582 3.500 1.299 6.307 0.4102 -0.3995 0.4845 + 479TIP3 OH217583 4.127 6.008 5.341 -0.7723 0.2121 0.2684 + 479TIP3 H117584 4.118 6.085 5.285 -0.7241 -0.5604 -0.8499 + 479TIP3 H217585 4.201 5.960 5.304 -0.4268 -0.0752 1.3126 + 480TIP3 OH217586 0.882 2.254 1.576 -0.1024 0.5914 0.2558 + 480TIP3 H117587 0.820 2.194 1.535 0.3529 1.2251 -1.4896 + 480TIP3 H217588 0.840 2.340 1.569 0.3064 0.8099 0.4404 + 481TIP3 OH217589 0.991 1.893 1.129 -0.6831 0.7600 -0.6782 + 481TIP3 H117590 0.998 1.983 1.161 -0.1849 0.1573 1.0192 + 481TIP3 H217591 0.910 1.860 1.167 -0.3174 0.1598 -0.4006 + 482TIP3 OH217592 1.411 1.577 4.948 0.2637 0.1889 0.4394 + 482TIP3 H117593 1.489 1.569 4.894 -0.2947 -0.7947 -0.2618 + 482TIP3 H217594 1.342 1.604 4.887 -0.0998 0.3531 0.9111 + 483TIP3 OH217595 4.392 1.804 5.746 0.0502 -0.2311 0.4760 + 483TIP3 H117596 4.323 1.867 5.728 0.2603 -0.3274 -0.7540 + 483TIP3 H217597 4.472 1.845 5.712 0.3893 -0.6387 0.7677 + 484TIP3 OH217598 1.308 5.662 0.353 0.9059 0.0621 0.0877 + 484TIP3 H117599 1.280 5.575 0.324 1.5307 0.3006 -1.3057 + 484TIP3 H217600 1.401 5.652 0.374 0.6269 0.0612 1.4192 + 485TIP3 OH217601 3.350 6.527 1.349 0.0405 -0.0717 0.7838 + 485TIP3 H117602 3.441 6.540 1.374 -0.2892 1.4732 1.2810 + 485TIP3 H217603 3.322 6.451 1.399 0.9356 -0.2994 0.9534 + 486TIP3 OH217604 1.794 4.718 5.687 -0.4768 -0.3512 0.2066 + 486TIP3 H117605 1.831 4.735 5.773 -1.8998 -1.1298 1.0036 + 486TIP3 H217606 1.764 4.627 5.691 0.5089 -0.8139 -1.5290 + 487TIP3 OH217607 3.476 1.787 5.212 0.5512 -0.2368 -0.1382 + 487TIP3 H117608 3.561 1.809 5.249 0.9777 -1.1793 -0.5343 + 487TIP3 H217609 3.418 1.781 5.287 0.9855 -0.2669 0.1997 + 488TIP3 OH217610 0.445 5.414 6.224 -0.1185 -0.0136 -0.2317 + 488TIP3 H117611 0.421 5.503 6.196 0.9274 0.0074 -1.1154 + 488TIP3 H217612 0.537 5.420 6.247 0.1390 -1.0206 -0.9573 + 489TIP3 OH217613 3.595 0.761 6.085 0.3152 0.3659 0.0498 + 489TIP3 H117614 3.642 0.729 6.163 -0.1749 0.8360 0.5466 + 489TIP3 H217615 3.657 0.749 6.013 0.5649 -0.6252 0.4149 + 490TIP3 OH217616 4.581 1.179 5.062 -0.3597 0.3155 0.0496 + 490TIP3 H117617 4.615 1.097 5.024 -1.5167 -0.3503 0.4179 + 490TIP3 H217618 4.543 1.226 4.987 -1.2927 -0.3102 0.1171 + 491TIP3 OH217619 3.079 4.498 4.469 0.1241 -0.3291 -0.0846 + 491TIP3 H117620 3.096 4.494 4.563 0.2551 -1.5454 -0.1478 + 491TIP3 H217621 3.096 4.589 4.445 -0.7712 0.2041 1.2267 + 492TIP3 OH217622 5.184 1.767 5.951 -0.0496 -0.1294 0.3067 + 492TIP3 H117623 5.214 1.710 5.880 -1.8268 -0.5771 -0.1520 + 492TIP3 H217624 5.194 1.713 6.030 -1.5429 -1.0823 -0.1002 + 493TIP3 OH217625 3.560 3.084 1.050 -0.4466 0.8052 0.0124 + 493TIP3 H117626 3.512 3.020 1.103 1.0212 -0.5407 -0.1967 + 493TIP3 H217627 3.516 3.082 0.965 0.4341 -1.0530 -0.4531 + 494TIP3 OH217628 0.873 4.711 5.022 0.2837 -0.2462 0.0692 + 494TIP3 H117629 0.946 4.653 5.043 0.3287 -0.7615 -1.4326 + 494TIP3 H217630 0.839 4.678 4.939 1.3623 2.8638 -1.7800 + 495TIP3 OH217631 5.250 2.861 0.642 0.2297 -0.0493 0.1551 + 495TIP3 H117632 5.246 2.818 0.727 -1.3075 1.3245 0.8475 + 495TIP3 H217633 5.193 2.809 0.585 -1.4670 0.8619 0.9319 + 496TIP3 OH217634 4.967 2.556 5.074 0.8298 -0.0656 -0.2459 + 496TIP3 H117635 4.886 2.510 5.098 0.4229 0.9261 0.3815 + 496TIP3 H217636 4.996 2.513 4.994 -2.0710 1.5022 -2.3722 + 497TIP3 OH217637 5.167 5.445 0.351 0.3691 0.2451 0.1483 + 497TIP3 H117638 5.210 5.494 0.281 1.0821 -2.2182 -1.2610 + 497TIP3 H217639 5.206 5.479 0.431 1.9522 0.9323 -0.8544 + 498TIP3 OH217640 5.411 0.657 5.399 -0.1896 -0.3207 0.0704 + 498TIP3 H117641 5.493 0.608 5.406 -0.3002 -0.3926 1.1285 + 498TIP3 H217642 5.359 0.610 5.334 0.1498 -0.9546 0.2581 + 499TIP3 OH217643 3.200 5.799 5.250 -0.2179 -0.3064 -0.1911 + 499TIP3 H117644 3.199 5.895 5.250 -1.1361 -0.2718 1.3929 + 499TIP3 H217645 3.200 5.775 5.157 0.0548 1.2214 -0.6177 + 500TIP3 OH217646 3.564 3.783 6.374 0.6101 -0.3876 0.4153 + 500TIP3 H117647 3.611 3.790 6.291 2.3365 -1.9897 1.1913 + 500TIP3 H217648 3.475 3.756 6.349 1.1465 -1.0057 -0.9184 + 501TIP3 OH217649 3.518 1.870 1.052 -0.4778 0.0287 0.7376 + 501TIP3 H117650 3.433 1.910 1.071 -0.3020 -0.0840 1.7875 + 501TIP3 H217651 3.524 1.797 1.113 0.2957 -0.0819 0.5350 + 502TIP3 OH217652 6.612 0.251 5.350 0.0904 0.2261 0.0087 + 502TIP3 H117653 6.599 0.213 5.436 1.6299 0.0037 0.1650 + 502TIP3 H217654 6.563 0.334 5.353 1.2567 0.9119 1.6064 + 503TIP3 OH217655 1.968 4.744 5.934 0.5211 -0.0207 0.2080 + 503TIP3 H117656 2.043 4.686 5.927 -0.1943 -1.2496 1.9222 + 503TIP3 H217657 1.992 4.808 6.001 -1.1626 -2.6929 3.7195 + 504TIP3 OH217658 2.675 1.244 5.614 0.1034 0.2028 0.7807 + 504TIP3 H117659 2.612 1.316 5.623 0.6870 0.8597 -0.1833 + 504TIP3 H217660 2.746 1.281 5.562 0.4757 -1.0441 0.3712 + 505TIP3 OH217661 5.808 4.850 5.107 -0.4536 -0.4318 -0.2475 + 505TIP3 H117662 5.745 4.825 5.174 0.5145 0.1058 0.9052 + 505TIP3 H217663 5.770 4.819 5.025 -2.1755 -0.1595 0.4114 + 506TIP3 OH217664 1.595 5.701 4.377 0.3065 -0.2519 -0.3037 + 506TIP3 H117665 1.593 5.752 4.458 0.6893 -0.7032 -0.0078 + 506TIP3 H217666 1.506 5.667 4.367 0.9136 -2.5730 1.4595 + 507TIP3 OH217667 0.210 3.022 1.671 0.0949 0.4388 0.0496 + 507TIP3 H117668 0.228 2.946 1.726 -0.9810 0.0945 -0.0552 + 507TIP3 H217669 0.297 3.050 1.640 0.4067 -2.1380 -1.7486 + 508TIP3 OH217670 0.785 1.535 6.175 0.4149 0.3640 -0.0742 + 508TIP3 H117671 0.735 1.491 6.244 -0.3424 0.5639 -0.4906 + 508TIP3 H217672 0.720 1.585 6.126 1.1131 1.1203 -0.2509 + 509TIP3 OH217673 4.029 3.013 0.923 0.1976 -0.0353 0.2996 + 509TIP3 H117674 3.973 3.015 0.845 0.1549 0.7350 0.3434 + 509TIP3 H217675 3.968 3.022 0.996 0.0329 -2.6252 0.5550 + 510TIP3 OH217676 0.006 2.767 4.568 -0.6814 0.3032 0.2146 + 510TIP3 H117677 6.873 2.700 4.519 -1.2524 0.2033 0.8879 + 510TIP3 H217678 0.062 2.718 4.627 1.0041 0.4038 -1.2129 + 511TIP3 OH217679 6.865 3.773 6.032 -0.2392 -0.0423 -0.6885 + 511TIP3 H117680 6.863 3.776 5.936 1.8651 -1.2883 -0.8305 + 511TIP3 H217681 6.825 3.688 6.053 -0.3869 0.0816 -0.4646 + 512TIP3 OH217682 5.716 2.496 1.309 -0.0981 -0.2480 -0.5848 + 512TIP3 H117683 5.746 2.553 1.379 -0.3907 0.3762 -0.9597 + 512TIP3 H217684 5.712 2.409 1.349 -1.6957 0.3144 0.6178 + 513TIP3 OH217685 5.675 5.566 0.574 0.0282 -0.2424 -0.0740 + 513TIP3 H117686 5.666 5.638 0.636 1.5881 0.7724 -0.9481 + 513TIP3 H217687 5.769 5.563 0.555 -0.5411 1.0844 -4.1384 + 514TIP3 OH217688 0.374 4.259 5.382 -0.7892 -0.1741 -0.1328 + 514TIP3 H117689 0.416 4.254 5.296 2.0654 -0.1886 1.1286 + 514TIP3 H217690 0.433 4.210 5.439 -1.1540 1.9949 2.2956 + 515TIP3 OH217691 4.828 2.000 0.588 -0.1036 -0.2425 0.1809 + 515TIP3 H117692 4.819 1.962 0.675 -3.7657 0.4185 0.2412 + 515TIP3 H217693 4.822 1.925 0.528 0.5804 -0.5015 0.4282 + 516TIP3 OH217694 5.363 3.999 4.815 0.6689 -0.6454 -0.0213 + 516TIP3 H117695 5.271 4.019 4.834 0.6637 -0.8218 0.1406 + 516TIP3 H217696 5.388 4.063 4.749 -0.1612 -1.8373 -1.5793 + 517TIP3 OH217697 1.437 3.002 6.398 -0.3878 0.3133 0.1283 + 517TIP3 H117698 1.433 3.082 0.039 -0.5058 -1.0884 2.3257 + 517TIP3 H217699 1.348 2.968 6.399 -0.3666 0.1783 -0.9284 + 518TIP3 OH217700 3.645 0.624 0.360 0.2653 0.3043 -0.0188 + 518TIP3 H117701 3.616 0.621 0.451 1.1985 2.9151 0.4262 + 518TIP3 H217702 3.719 0.563 0.357 -0.1820 -0.3026 0.7734 + 519TIP3 OH217703 3.883 1.309 6.279 -1.1134 -0.0424 0.3355 + 519TIP3 H117704 3.833 1.227 6.280 -0.1040 -0.6965 -0.3765 + 519TIP3 H217705 3.862 1.351 6.362 -3.8465 0.3543 -0.4629 + 520TIP3 OH217706 5.847 4.693 6.330 -0.1105 -0.1512 -0.4000 + 520TIP3 H117707 5.770 4.735 6.368 -0.5667 -0.2622 -1.1837 + 520TIP3 H217708 5.825 4.600 6.327 0.3419 -0.2811 0.0162 + 521TIP3 OH217709 0.746 3.088 1.150 0.3615 -0.3287 -0.0490 + 521TIP3 H117710 0.805 3.050 1.086 -0.2044 1.8926 -2.0198 + 521TIP3 H217711 0.682 3.019 1.167 0.6898 -1.0888 -1.6812 + 522TIP3 OH217712 1.147 4.192 4.833 0.1824 -0.3285 0.1643 + 522TIP3 H117713 1.057 4.216 4.809 0.8051 -0.7724 -3.1145 + 522TIP3 H217714 1.196 4.275 4.830 0.1790 -0.3145 0.4519 + 523TIP3 OH217715 4.695 0.941 0.344 0.1262 -0.2629 -1.3730 + 523TIP3 H117716 4.741 0.981 0.269 0.4957 -0.1158 -1.0730 + 523TIP3 H217717 4.612 0.987 0.348 -0.0432 -0.5130 -1.9104 + 524TIP3 OH217718 4.420 5.910 0.490 -0.1468 0.3993 0.2838 + 524TIP3 H117719 4.450 5.987 0.442 -0.1002 0.7553 0.8725 + 524TIP3 H217720 4.385 5.944 0.572 2.9766 -0.3954 2.1065 + 525TIP3 OH217721 1.351 3.375 1.330 -0.0382 0.2650 -0.2270 + 525TIP3 H117722 1.298 3.297 1.312 -0.3269 0.5209 -0.4955 + 525TIP3 H217723 1.305 3.446 1.286 0.5783 0.4787 -0.5478 + 526TIP3 OH217724 5.587 6.154 5.523 -0.4280 0.8979 0.5032 + 526TIP3 H117725 5.650 6.209 5.476 -0.3501 0.6129 0.2740 + 526TIP3 H217726 5.589 6.070 5.477 0.3196 0.3163 1.5371 + 527TIP3 OH217727 0.787 2.855 0.101 0.0477 0.6570 0.4902 + 527TIP3 H117728 0.828 2.927 0.052 -1.0673 0.0714 -1.4226 + 527TIP3 H217729 0.694 2.861 0.077 0.1041 -2.1690 -0.7750 + 528TIP3 OH217730 4.327 4.541 6.377 -0.1972 -0.5909 -0.2872 + 528TIP3 H117731 4.365 4.605 0.026 -0.2453 -0.9081 0.0838 + 528TIP3 H217732 4.233 4.545 6.394 -0.6784 1.9088 -2.8593 + 529TIP3 OH217733 0.310 3.169 0.450 -0.3423 0.1424 0.3231 + 529TIP3 H117734 0.357 3.226 0.511 0.9324 0.4135 -0.8630 + 529TIP3 H217735 0.218 3.190 0.465 -0.1146 -0.0660 2.3931 + 530TIP3 OH217736 5.047 1.297 1.098 -0.5625 -0.0021 0.2553 + 530TIP3 H117737 5.109 1.336 1.159 0.5532 -0.4626 -0.5447 + 530TIP3 H217738 4.961 1.316 1.135 0.0892 -1.0249 2.4291 + 531TIP3 OH217739 5.980 1.215 5.965 0.1350 -0.2943 0.0909 + 531TIP3 H117740 6.060 1.210 6.016 0.1358 1.8494 0.3846 + 531TIP3 H217741 5.910 1.203 6.029 0.1303 2.5532 0.7325 + 532TIP3 OH217742 2.162 5.234 0.063 -0.5372 0.4166 0.3180 + 532TIP3 H117743 2.206 5.195 0.139 -1.0967 0.7166 0.8036 + 532TIP3 H217744 2.130 5.318 0.095 1.4488 1.7346 -0.9671 + 533TIP3 OH217745 5.123 4.426 0.579 0.6936 0.4237 0.0598 + 533TIP3 H117746 5.209 4.403 0.615 -0.5781 -1.2803 2.2503 + 533TIP3 H217747 5.073 4.455 0.656 -1.4136 -0.9679 -0.7265 + 534TIP3 OH217748 5.429 4.871 4.998 -0.6336 0.1248 -0.1387 + 534TIP3 H117749 5.353 4.826 4.960 0.4137 0.3356 -2.6701 + 534TIP3 H217750 5.504 4.830 4.956 0.4689 2.5851 -0.7134 + 535TIP3 OH217751 5.738 0.060 0.824 -0.1037 -0.2387 0.0859 + 535TIP3 H117752 5.760 0.138 0.875 0.8158 -1.3507 1.4677 + 535TIP3 H217753 5.788 6.905 0.866 -2.3137 -1.9210 0.0341 + 536TIP3 OH217754 1.823 3.948 0.683 0.2299 -0.0064 0.2121 + 536TIP3 H117755 1.763 3.902 0.742 -0.5928 0.9891 0.1641 + 536TIP3 H217756 1.864 4.015 0.738 1.1962 -0.5690 0.2024 + 537TIP3 OH217757 6.046 5.481 5.621 0.5299 -0.4093 -0.4465 + 537TIP3 H117758 5.985 5.434 5.564 0.6874 -0.0470 -0.9311 + 537TIP3 H217759 6.124 5.495 5.566 0.0518 1.4250 -0.7339 + 538TIP3 OH217760 6.333 1.007 6.363 0.5675 0.3718 -0.6511 + 538TIP3 H117761 6.276 0.969 0.018 -0.7190 0.4381 -1.6765 + 538TIP3 H217762 6.422 0.980 6.389 0.0689 0.0459 0.8261 + 539TIP3 OH217763 5.688 0.594 5.582 0.0597 0.2852 0.7940 + 539TIP3 H117764 5.690 0.544 5.500 0.5061 -0.5655 1.3088 + 539TIP3 H217765 5.740 0.672 5.563 0.0362 0.1681 0.2190 + 540TIP3 OH217766 2.506 2.965 6.179 0.6117 0.3597 0.1465 + 540TIP3 H117767 2.533 3.054 6.153 2.0460 -0.3750 -1.0400 + 540TIP3 H217768 2.586 2.925 6.211 -0.0270 -0.5191 0.6613 + 541TIP3 OH217769 1.073 2.655 0.722 0.4034 0.0895 -0.1323 + 541TIP3 H117770 1.063 2.700 0.806 0.4232 2.7387 -1.4420 + 541TIP3 H217771 1.058 2.563 0.742 -0.5910 0.7512 2.5926 + 542TIP3 OH217772 3.295 4.494 1.183 -0.1134 0.1886 -0.0218 + 542TIP3 H117773 3.251 4.568 1.227 -2.1943 -2.0519 1.9766 + 542TIP3 H217774 3.281 4.510 1.090 -2.1304 1.4015 0.4199 + 543TIP3 OH217775 5.156 0.261 5.587 0.2541 0.2238 -0.0715 + 543TIP3 H117776 5.103 0.319 5.532 -1.5630 0.0377 1.4029 + 543TIP3 H217777 5.214 0.320 5.636 0.6657 0.5126 -0.8835 + 544TIP3 OH217778 2.225 0.613 0.023 -0.1219 0.4952 -0.8436 + 544TIP3 H117779 2.139 0.580 0.046 0.2898 0.2770 0.4376 + 544TIP3 H217780 2.236 0.691 0.077 0.2957 0.8005 -1.3537 + 545TIP3 OH217781 1.104 0.020 0.012 0.0698 -0.1643 0.4781 + 545TIP3 H117782 1.033 0.047 6.366 -0.1150 -0.0053 0.7727 + 545TIP3 H217783 1.178 0.076 6.401 0.1272 -0.3875 0.1125 + 546TIP3 OH217784 1.694 0.289 5.455 -0.5673 -0.9909 0.0371 + 546TIP3 H117785 1.633 0.334 5.396 0.3300 0.6775 0.3349 + 546TIP3 H217786 1.695 0.199 5.422 -1.2316 -0.4622 -1.5717 + 547TIP3 OH217787 4.645 2.174 5.404 0.5167 0.3808 -0.1749 + 547TIP3 H117788 4.627 2.264 5.377 0.1544 0.0680 -1.0102 + 547TIP3 H217789 4.681 2.132 5.325 0.3171 -0.3047 0.0878 + 548TIP3 OH217790 1.266 5.982 5.702 0.4777 -0.3064 0.0672 + 548TIP3 H117791 1.347 5.987 5.752 1.4918 -0.1796 -1.5081 + 548TIP3 H217792 1.269 6.059 5.644 0.1930 -1.3142 -1.3389 + 549TIP3 OH217793 5.721 5.520 6.209 -0.0017 0.1965 0.1180 + 549TIP3 H117794 5.752 5.592 6.154 0.0713 -0.1253 -0.2681 + 549TIP3 H217795 5.759 5.442 6.169 0.5427 0.0080 0.9758 + 550TIP3 OH217796 3.183 3.382 6.176 -0.5436 -0.2260 0.0185 + 550TIP3 H117797 3.266 3.430 6.176 0.2291 -1.5382 0.1464 + 550TIP3 H217798 3.126 3.435 6.120 -0.1006 1.4640 1.1027 + 551TIP3 OH217799 6.225 3.357 6.331 -0.0050 0.5658 -0.4284 + 551TIP3 H117800 6.291 3.295 6.361 1.5012 2.4883 0.4635 + 551TIP3 H217801 6.205 3.330 6.241 1.1761 -0.7180 -0.3286 + 552TIP3 OH217802 0.111 2.635 0.321 -0.6017 0.9262 0.1149 + 552TIP3 H117803 0.167 2.624 0.398 -1.4861 0.0478 0.6514 + 552TIP3 H217804 0.058 2.555 0.317 -1.4354 1.4882 -0.6908 + 553TIP3 OH217805 6.640 4.242 6.338 -0.2834 0.4264 0.6057 + 553TIP3 H117806 6.705 4.308 6.317 -1.4585 2.3516 2.6077 + 553TIP3 H217807 6.579 4.242 6.264 0.0963 1.1215 0.2922 + 554TIP3 OH217808 0.466 5.783 4.652 -0.2917 0.5615 0.2705 + 554TIP3 H117809 0.403 5.711 4.641 0.7440 -0.5999 1.5360 + 554TIP3 H217810 0.519 5.781 4.573 -1.7367 1.5179 -0.7897 + 555TIP3 OH217811 5.572 5.530 5.291 0.3491 0.2206 0.0420 + 555TIP3 H117812 5.484 5.566 5.283 0.6425 0.7958 -0.6645 + 555TIP3 H217813 5.621 5.597 5.340 0.9382 0.9034 -1.4164 + 556TIP3 OH217814 3.564 4.637 0.152 0.1874 -0.0529 -0.0542 + 556TIP3 H117815 3.573 4.661 0.060 -0.8186 1.3717 0.1867 + 556TIP3 H217816 3.581 4.718 0.199 0.9134 -0.8204 1.0419 + 557TIP3 OH217817 1.805 0.805 6.074 0.0584 -0.5965 0.4467 + 557TIP3 H117818 1.794 0.806 5.979 1.2327 0.9483 0.2845 + 557TIP3 H217819 1.845 0.721 6.093 1.8101 -0.0670 -0.7190 + 558TIP3 OH217820 0.731 0.779 0.784 -0.1259 0.4086 0.0190 + 558TIP3 H117821 0.772 0.855 0.825 1.3663 0.0950 -0.8129 + 558TIP3 H217822 0.739 0.709 0.849 2.3967 -0.1387 -0.7760 + 559TIP3 OH217823 5.276 3.340 4.712 0.7511 -0.1640 0.7485 + 559TIP3 H117824 5.316 3.416 4.669 -0.3760 0.9493 1.5921 + 559TIP3 H217825 5.300 3.266 4.656 -0.9184 1.2331 -2.0309 + 560TIP3 OH217826 3.924 4.492 0.924 -0.3997 -0.2313 -0.0108 + 560TIP3 H117827 3.935 4.587 0.926 0.3287 -0.2986 -0.3900 + 560TIP3 H217828 3.891 4.469 1.010 -0.3870 0.3465 0.1480 + 561TIP3 OH217829 5.714 2.739 5.261 -0.1728 -0.2670 -0.5669 + 561TIP3 H117830 5.726 2.828 5.227 -1.0691 0.8350 1.7505 + 561TIP3 H217831 5.619 2.726 5.261 -0.2469 -0.0880 1.6247 + 562TIP3 OH217832 2.878 2.308 5.413 -0.0576 -0.1476 -0.0519 + 562TIP3 H117833 2.934 2.382 5.439 0.9424 -1.1550 0.7781 + 562TIP3 H217834 2.939 2.241 5.383 -0.7105 -1.6089 1.6879 + 563TIP3 OH217835 6.628 2.510 1.660 0.2942 -0.6992 0.3739 + 563TIP3 H117836 6.580 2.430 1.680 -1.7034 -0.3965 -2.6175 + 563TIP3 H217837 6.560 2.577 1.647 1.4235 -0.0466 -3.2175 + 564TIP3 OH217838 5.317 5.061 0.782 -0.3501 -0.0434 0.2059 + 564TIP3 H117839 5.266 5.004 0.725 0.3743 -1.5557 1.0070 + 564TIP3 H217840 5.259 5.078 0.857 -0.6312 0.4476 -0.1152 + 565TIP3 OH217841 5.083 5.460 5.494 0.2660 0.3169 -0.5797 + 565TIP3 H117842 5.036 5.530 5.448 -0.4452 0.7471 0.7522 + 565TIP3 H217843 5.159 5.503 5.533 0.4802 0.1013 -0.7564 + 566TIP3 OH217844 2.951 1.917 5.349 -0.2524 0.4040 -0.4504 + 566TIP3 H117845 3.010 1.992 5.352 -0.3867 0.4994 -0.1474 + 566TIP3 H217846 2.864 1.955 5.337 -0.3114 0.2913 -0.3809 + 567TIP3 OH217847 6.272 6.456 6.180 0.6734 -0.4304 0.5532 + 567TIP3 H117848 6.305 6.482 6.265 0.0860 0.8814 0.3996 + 567TIP3 H217849 6.214 6.381 6.198 -0.9973 1.0438 1.5766 + 568TIP3 OH217850 5.906 1.396 0.073 -0.3663 0.3215 0.0137 + 568TIP3 H117851 5.825 1.345 0.065 -0.8286 0.8998 0.8639 + 568TIP3 H217852 5.921 1.431 6.397 0.2379 -1.6539 -0.7177 + 569TIP3 OH217853 4.558 1.901 1.070 -0.1067 0.2380 -0.3620 + 569TIP3 H117854 4.636 1.919 1.121 -0.9951 3.6728 0.0206 + 569TIP3 H217855 4.540 1.808 1.085 1.3219 0.3942 3.2213 + 570TIP3 OH217856 3.570 5.896 5.643 -0.4572 -0.3128 -0.1258 + 570TIP3 H117857 3.517 5.832 5.595 -0.5058 -0.0715 -0.3936 + 570TIP3 H217858 3.529 5.980 5.624 0.0903 -0.1123 -0.4214 + 571TIP3 OH217859 4.832 2.895 0.581 0.2864 0.4062 0.2551 + 571TIP3 H117860 4.889 2.946 0.524 0.3998 0.1265 0.1155 + 571TIP3 H217861 4.756 2.951 0.596 1.3620 1.5552 1.8926 + 572TIP3 OH217862 5.948 5.521 5.305 0.5702 -0.3489 0.4711 + 572TIP3 H117863 5.861 5.482 5.294 0.1585 -0.1461 2.6050 + 572TIP3 H217864 5.990 5.510 5.220 -1.5765 -0.3521 -0.6527 + 573TIP3 OH217865 0.331 1.767 5.935 -0.2741 0.0106 -0.2638 + 573TIP3 H117866 0.363 1.718 6.011 0.1462 -0.0451 -0.4689 + 573TIP3 H217867 0.293 1.700 5.878 2.1792 -0.4550 -1.5220 + 574TIP3 OH217868 6.615 5.004 5.936 0.1294 0.0420 0.0507 + 574TIP3 H117869 6.630 5.096 5.957 -0.0116 0.0295 0.2056 + 574TIP3 H217870 6.523 4.989 5.957 0.5598 -0.5643 1.6235 + 575TIP3 OH217871 3.340 5.787 5.521 0.2286 0.1241 -0.0575 + 575TIP3 H117872 3.408 5.726 5.491 -1.4869 -1.7549 -0.3774 + 575TIP3 H217873 3.291 5.809 5.442 0.5527 1.6427 0.1301 + 576TIP3 OH217874 5.778 3.669 5.504 0.3534 0.1867 0.5865 + 576TIP3 H117875 5.706 3.703 5.450 -0.1229 0.2518 1.2424 + 576TIP3 H217876 5.788 3.578 5.476 1.0252 0.5831 -0.5441 + 577TIP3 OH217877 3.413 3.624 5.215 0.3906 0.1550 0.2217 + 577TIP3 H117878 3.334 3.609 5.164 1.4395 1.1507 -1.8097 + 577TIP3 H217879 3.483 3.583 5.165 1.3699 0.5002 1.2475 + 578TIP3 OH217880 1.329 2.787 0.674 -0.2432 -0.2990 0.4200 + 578TIP3 H117881 1.344 2.855 0.739 -0.7051 1.3233 -1.0798 + 578TIP3 H217882 1.249 2.743 0.703 -1.0015 1.0526 0.4741 + 579TIP3 OH217883 1.679 2.461 0.681 0.0624 -0.2279 0.0930 + 579TIP3 H117884 1.684 2.455 0.586 -0.3343 -0.2309 0.0708 + 579TIP3 H217885 1.730 2.387 0.712 -2.1367 -1.9799 -0.1577 + 580TIP3 OH217886 6.766 2.159 1.516 0.4435 0.0905 0.1504 + 580TIP3 H117887 6.680 2.119 1.529 -0.1065 0.2162 -2.5522 + 580TIP3 H217888 6.763 2.196 1.428 3.1554 0.3981 0.0820 + 581TIP3 OH217889 3.655 2.941 0.268 -0.6811 0.0722 0.3180 + 581TIP3 H117890 3.599 2.884 0.214 -0.3467 0.7119 -0.7181 + 581TIP3 H217891 3.730 2.960 0.213 0.8605 -1.1938 1.8792 + 582TIP3 OH217892 1.488 3.061 5.830 0.0177 -0.2487 0.4807 + 582TIP3 H117893 1.427 3.109 5.886 -0.6334 -1.1011 0.5284 + 582TIP3 H217894 1.572 3.069 5.874 -0.3619 -0.3794 1.2501 + 583TIP3 OH217895 5.854 3.307 6.119 -0.2928 0.7135 0.1640 + 583TIP3 H117896 5.804 3.240 6.166 -0.7861 0.4041 -0.7933 + 583TIP3 H217897 5.790 3.351 6.064 0.3354 0.8686 -0.4531 + 584TIP3 OH217898 6.789 4.687 4.696 -0.3798 -0.5552 -0.4554 + 584TIP3 H117899 6.728 4.727 4.634 -2.1867 -0.0860 1.5104 + 584TIP3 H217900 6.745 4.608 4.726 -0.0373 -0.2512 0.9443 + 585TIP3 OH217901 3.291 5.869 4.679 -1.2403 -0.1421 -0.0097 + 585TIP3 H117902 3.341 5.803 4.727 0.2117 0.6795 -0.3354 + 585TIP3 H217903 3.240 5.914 4.746 -0.7203 -0.2862 0.4860 + 586TIP3 OH217904 3.300 0.938 0.765 -0.3802 0.1076 0.3803 + 586TIP3 H117905 3.356 0.879 0.816 1.1022 1.6145 0.5817 + 586TIP3 H217906 3.361 1.002 0.727 -1.9152 1.5007 0.1662 + 587TIP3 OH217907 5.538 2.082 0.965 -0.3203 -0.2415 -0.6034 + 587TIP3 H117908 5.449 2.089 0.999 -0.3771 0.8770 -0.9416 + 587TIP3 H217909 5.592 2.066 1.043 -0.6251 0.7884 -0.1640 + 588TIP3 OH217910 5.722 0.249 6.262 0.3073 -0.3495 -0.2785 + 588TIP3 H117911 5.706 0.332 6.217 1.4480 1.7933 2.8939 + 588TIP3 H217912 5.817 0.236 6.256 0.2701 -0.8737 0.1242 + 589TIP3 OH217913 2.497 3.783 5.658 -0.1204 -0.4288 0.2935 + 589TIP3 H117914 2.513 3.689 5.654 1.5414 -0.1570 -0.2864 + 589TIP3 H217915 2.451 3.796 5.740 -0.4432 -1.7463 0.3477 + 590TIP3 OH217916 1.491 4.552 0.615 -0.4374 0.1390 -0.0753 + 590TIP3 H117917 1.432 4.477 0.608 0.3253 -0.4251 -0.5962 + 590TIP3 H217918 1.540 4.552 0.533 0.9316 0.0306 0.7157 + 591TIP3 OH217919 3.615 1.975 5.792 -0.6826 0.6729 0.2153 + 591TIP3 H117920 3.567 1.962 5.710 0.0103 -1.2241 0.0619 + 591TIP3 H217921 3.552 1.954 5.860 -0.5835 -0.1103 0.0729 + 592TIP3 OH217922 0.177 0.391 0.511 -0.0717 0.1344 0.1428 + 592TIP3 H117923 0.178 0.423 0.601 -1.2119 -0.1519 0.2689 + 592TIP3 H217924 0.084 0.390 0.486 0.2458 0.5138 -1.1447 + 593TIP3 OH217925 6.010 1.405 1.143 -0.2891 -0.1425 -0.1423 + 593TIP3 H117926 5.947 1.338 1.171 -1.0069 0.1507 -1.0318 + 593TIP3 H217927 5.999 1.476 1.206 -1.9493 0.5476 -1.1661 + 594TIP3 OH217928 0.206 3.069 0.135 0.0334 0.2937 0.3220 + 594TIP3 H117929 0.204 3.126 0.059 0.6256 -0.5939 -0.3814 + 594TIP3 H217930 0.294 3.080 0.172 0.6690 -1.1705 -0.6481 + 595TIP3 OH217931 4.277 2.561 5.550 0.5772 -0.1631 -0.0539 + 595TIP3 H117932 4.269 2.653 5.524 -0.1639 -0.0888 0.4153 + 595TIP3 H217933 4.262 2.512 5.469 -0.3526 0.0979 -0.0501 + 596TIP3 OH217934 5.975 2.625 4.610 0.1027 0.4630 -0.5189 + 596TIP3 H117935 5.908 2.625 4.542 0.7438 -1.0640 -1.1773 + 596TIP3 H217936 5.943 2.688 4.675 -1.2988 0.7528 -1.4619 + 597TIP3 OH217937 1.942 1.002 1.005 -0.1009 0.2687 -0.4184 + 597TIP3 H117938 1.868 0.986 0.946 -0.7690 0.4774 0.3594 + 597TIP3 H217939 1.906 1.055 1.076 0.8039 0.4056 -0.0460 + 598TIP3 OH217940 4.479 0.761 0.230 0.5168 -0.1039 0.1181 + 598TIP3 H117941 4.480 0.684 0.287 0.4589 -0.4191 -0.3008 + 598TIP3 H217942 4.561 0.806 0.249 0.3548 -0.0297 0.6790 + 599TIP3 OH217943 2.538 6.197 4.663 0.2535 -0.2547 -0.7180 + 599TIP3 H117944 2.590 6.275 4.682 0.6512 -1.0720 1.9140 + 599TIP3 H217945 2.592 6.147 4.602 1.3178 0.1777 -0.1519 + 600TIP3 OH217946 3.641 4.246 0.022 -0.3253 -0.4966 -0.2980 + 600TIP3 H117947 3.617 4.232 6.342 0.1051 0.7515 -0.6233 + 600TIP3 H217948 3.585 4.318 0.050 0.9311 0.4699 -0.1926 + 601TIP3 OH217949 2.567 2.371 0.189 -0.3287 0.8336 -0.2270 + 601TIP3 H117950 2.487 2.403 0.231 -1.7742 -0.6244 -1.6851 + 601TIP3 H217951 2.560 2.400 0.098 -0.0811 -0.7614 -0.7837 + 602TIP3 OH217952 4.846 6.027 6.110 -0.2712 0.0955 0.2712 + 602TIP3 H117953 4.898 5.946 6.116 -0.3657 -0.2409 -2.2889 + 602TIP3 H217954 4.880 6.082 6.180 1.7136 -1.1321 0.3693 + 603TIP3 OH217955 0.991 2.648 6.095 -0.1685 -0.1782 -0.0316 + 603TIP3 H117956 1.003 2.723 6.037 0.3004 -1.5899 -1.8583 + 603TIP3 H217957 1.074 2.600 6.088 -0.8448 -1.4094 0.2823 + 604TIP3 OH217958 6.195 4.213 0.455 -0.1319 0.2612 1.1211 + 604TIP3 H117959 6.160 4.224 0.544 -2.5154 3.7912 -0.0480 + 604TIP3 H217960 6.286 4.242 0.461 0.7146 -2.3056 2.8206 + 605TIP3 OH217961 5.100 3.561 5.769 -0.4461 -0.2560 -0.7766 + 605TIP3 H117962 5.153 3.485 5.795 0.8547 0.3571 -1.5485 + 605TIP3 H217963 5.014 3.524 5.749 -0.2779 -1.3107 0.3061 + 606TIP3 OH217964 4.796 3.512 0.212 0.4749 0.1964 1.0928 + 606TIP3 H117965 4.746 3.489 0.290 1.1120 -0.2021 1.3914 + 606TIP3 H217966 4.851 3.586 0.238 0.8860 -0.1088 1.1074 + 607TIP3 OH217967 4.857 3.883 0.818 0.2001 -0.5120 0.1486 + 607TIP3 H117968 4.762 3.895 0.828 -0.2971 -2.0907 -1.8532 + 607TIP3 H217969 4.887 3.852 0.903 -0.7029 1.8379 1.3930 + 608TIP3 OH217970 4.084 5.082 5.647 0.0094 -0.2657 -0.3488 + 608TIP3 H117971 4.097 5.014 5.581 -1.6844 2.1297 -3.4797 + 608TIP3 H217972 4.035 5.039 5.717 0.3789 -2.5819 -1.4074 + 609TIP3 OH217973 6.598 2.876 0.040 -0.1294 -0.0002 -0.1739 + 609TIP3 H117974 6.670 2.870 6.389 -0.2579 1.4300 -0.4865 + 609TIP3 H217975 6.619 2.953 0.093 -2.2600 1.5240 -1.3795 + 610TIP3 OH217976 2.950 1.817 5.919 -0.5235 0.2817 0.3650 + 610TIP3 H117977 3.004 1.796 5.844 -1.0096 -1.2018 0.4042 + 610TIP3 H217978 2.942 1.913 5.917 -1.3693 0.2127 -2.0518 + 611TIP3 OH217979 3.319 1.598 2.100 0.5075 -0.3557 0.0509 + 611TIP3 H117980 3.332 1.507 2.074 -0.0125 -0.7622 1.1313 + 611TIP3 H217981 3.329 1.648 2.019 -1.2286 -1.5549 -0.9835 + 612TIP3 OH217982 2.234 0.846 0.150 -0.5095 -0.3378 0.0157 + 612TIP3 H117983 2.162 0.905 0.170 -1.2917 -1.3753 0.3460 + 612TIP3 H217984 2.313 0.900 0.159 -1.2043 0.6518 0.2730 + 613TIP3 OH217985 1.533 6.755 5.902 0.4864 -0.5635 0.3415 + 613TIP3 H117986 1.528 6.737 5.808 -0.7136 -1.5201 0.5580 + 613TIP3 H217987 1.584 6.836 5.909 -0.2654 0.0840 -1.2036 + 614TIP3 OH217988 4.407 1.451 0.593 0.4970 -0.4463 0.4949 + 614TIP3 H117989 4.385 1.387 0.661 0.9050 -0.2808 0.7846 + 614TIP3 H217990 4.448 1.523 0.640 0.2219 -0.0562 0.1447 + 615TIP3 OH217991 5.534 1.856 1.671 0.2816 -0.3625 0.0821 + 615TIP3 H117992 5.623 1.885 1.691 -0.1543 1.4069 -0.4109 + 615TIP3 H217993 5.512 1.901 1.590 -0.6793 -1.6438 -0.3932 + 616TIP3 OH217994 5.676 3.034 5.921 0.6755 0.1907 -0.4682 + 616TIP3 H117995 5.586 3.021 5.950 1.9185 -2.3454 2.9539 + 616TIP3 H217996 5.677 3.004 5.830 -1.2721 -3.6078 0.5640 + 617TIP3 OH217997 0.070 0.094 5.497 -0.0886 -0.2324 -0.4613 + 617TIP3 H117998 0.026 0.067 5.417 -1.1754 1.8570 -0.6299 + 617TIP3 H217999 0.129 0.164 5.470 0.1249 -0.0397 0.4562 + 618TIP3 OH218000 2.162 0.968 5.100 -0.3205 -0.3153 -1.3354 + 618TIP3 H118001 2.121 1.051 5.077 2.0687 1.0514 -0.9811 + 618TIP3 H218002 2.203 0.938 5.018 -1.1917 -1.2019 -1.4689 + 619TIP3 OH218003 1.227 2.294 1.722 0.0624 0.1408 0.0596 + 619TIP3 H118004 1.156 2.322 1.780 0.5350 -0.9854 1.2379 + 619TIP3 H218005 1.269 2.221 1.769 3.0595 1.8166 0.2069 + 620TIP3 OH218006 5.637 3.405 0.783 0.0241 -0.5630 0.0103 + 620TIP3 H118007 5.643 3.422 0.689 0.1013 0.1063 0.1303 + 620TIP3 H218008 5.727 3.387 0.810 0.3478 1.3605 0.3305 + 621TIP3 OH218009 1.629 5.787 0.357 1.0184 -0.5366 -0.8335 + 621TIP3 H118010 1.606 5.697 0.380 -2.5922 0.3463 -0.4159 + 621TIP3 H218011 1.586 5.802 0.272 -1.0730 1.6050 0.4747 + 622TIP3 OH218012 5.670 3.185 4.222 0.0134 0.7334 -0.0264 + 622TIP3 H118013 5.599 3.129 4.253 1.3789 -2.1489 -1.6636 + 622TIP3 H218014 5.747 3.128 4.222 1.4469 2.5023 -2.1344 + 623TIP3 OH218015 2.685 4.971 5.563 -0.2237 0.0712 -0.1939 + 623TIP3 H118016 2.720 5.021 5.489 0.6364 -0.2520 -0.0217 + 623TIP3 H218017 2.678 4.881 5.530 -0.1948 -0.0007 -0.0074 + 624TIP3 OH218018 3.979 4.279 5.059 0.0786 -0.3393 1.1805 + 624TIP3 H118019 3.891 4.255 5.089 0.0504 -0.0006 1.3738 + 624TIP3 H218020 3.967 4.363 5.016 -0.1144 -1.4241 -0.9962 + 625TIP3 OH218021 2.459 5.298 6.143 -0.3721 0.4242 -0.1150 + 625TIP3 H118022 2.523 5.356 6.102 -0.0431 -0.0625 -0.2982 + 625TIP3 H218023 2.395 5.357 6.183 -0.0410 0.9102 -0.2954 + 626TIP3 OH218024 6.756 5.250 0.126 0.6443 0.0826 -0.2213 + 626TIP3 H118025 6.823 5.215 0.184 0.0229 -0.3937 0.2075 + 626TIP3 H218026 6.711 5.317 0.178 2.0037 1.7945 -1.1118 + 627TIP3 OH218027 1.670 3.605 0.836 0.1823 -0.3795 -0.2829 + 627TIP3 H118028 1.745 3.620 0.895 -0.2298 -0.8931 0.3851 + 627TIP3 H218029 1.594 3.630 0.888 -0.1303 0.0544 -0.9318 + 628TIP3 OH218030 0.110 0.394 5.696 0.2013 0.1866 -0.4301 + 628TIP3 H118031 0.121 0.488 5.712 0.7809 0.0935 -0.2806 + 628TIP3 H218032 0.175 0.373 5.630 -0.2755 -0.0115 -0.8427 + 629TIP3 OH218033 5.782 3.042 4.862 -0.0459 0.0373 -0.2593 + 629TIP3 H118034 5.716 3.064 4.797 0.2796 -0.0480 -0.6203 + 629TIP3 H218035 5.849 3.110 4.854 0.3856 -0.4090 -0.5697 + 630TIP3 OH218036 2.376 5.281 5.458 -0.3183 0.4587 -0.0485 + 630TIP3 H118037 2.444 5.264 5.394 0.4976 -0.9775 1.1268 + 630TIP3 H218038 2.332 5.360 5.427 1.0037 0.6475 -1.5439 + 631TIP3 OH218039 5.388 4.746 6.265 -0.5805 -0.1735 -0.2766 + 631TIP3 H118040 5.309 4.733 6.213 -0.2994 0.4464 -0.8887 + 631TIP3 H218041 5.370 4.824 6.317 -0.7914 -0.6866 0.4177 + 632TIP3 OH218042 1.954 6.130 0.120 0.0763 0.6828 0.0735 + 632TIP3 H118043 1.865 6.122 0.086 1.0170 0.1900 -2.5888 + 632TIP3 H218044 1.993 6.201 0.069 1.3623 0.5157 0.7749 + 633TIP3 OH218045 5.366 0.914 5.028 0.1719 0.2132 -0.2534 + 633TIP3 H118046 5.324 0.840 4.983 1.9605 0.1439 -1.9650 + 633TIP3 H218047 5.446 0.929 4.978 0.0428 3.0963 0.2812 + 634TIP3 OH218048 5.206 1.086 0.333 -0.0036 -0.2816 -0.5251 + 634TIP3 H118049 5.259 1.100 0.412 0.2221 -0.9692 -0.5496 + 634TIP3 H218050 5.124 1.049 0.366 -0.1430 -0.0100 -0.5633 + 635TIP3 OH218051 0.581 4.653 5.219 0.4387 0.6556 -0.4067 + 635TIP3 H118052 0.643 4.721 5.248 0.6208 0.4463 -0.3065 + 635TIP3 H218053 0.604 4.576 5.271 -0.6106 0.8802 0.4161 + 636TIP3 OH218054 2.701 2.834 1.241 -0.3261 -0.4690 -0.9904 + 636TIP3 H118055 2.657 2.898 1.185 0.7763 1.2631 0.0229 + 636TIP3 H218056 2.734 2.885 1.315 -0.2943 -2.4069 0.4136 + 637TIP3 OH218057 4.014 4.269 6.072 0.4886 0.1515 0.2670 + 637TIP3 H118058 3.977 4.311 6.149 0.6709 1.7775 -0.4892 + 637TIP3 H218059 3.953 4.290 6.001 1.2794 0.2663 -0.3938 + 638TIP3 OH218060 5.921 1.086 0.751 -0.1912 -0.2721 -0.6405 + 638TIP3 H118061 5.940 1.025 0.822 1.1777 -1.4664 -1.9456 + 638TIP3 H218062 6.007 1.107 0.714 -0.8394 0.5405 -1.7559 + 639TIP3 OH218063 6.716 4.014 6.057 0.5276 -0.0010 -0.6006 + 639TIP3 H118064 6.735 4.026 5.964 0.6825 0.8593 -0.4632 + 639TIP3 H218065 6.774 3.942 6.083 -0.6785 -1.3740 -1.5193 + 640TIP3 OH218066 0.888 6.163 0.815 -0.0635 -0.2821 -0.0950 + 640TIP3 H118067 0.845 6.178 0.900 -1.3779 1.1906 -0.9664 + 640TIP3 H218068 0.852 6.080 0.784 0.4811 -0.8748 0.7717 + 641TIP3 OH218069 4.361 4.123 5.348 0.4547 0.1557 -0.4260 + 641TIP3 H118070 4.306 4.048 5.324 0.8827 -0.4393 0.3799 + 641TIP3 H218071 4.306 4.199 5.335 -1.1537 -0.4997 1.8854 + 642TIP3 OH218072 1.119 1.208 1.699 0.3472 0.5353 -0.1323 + 642TIP3 H118073 1.068 1.206 1.618 -1.0106 1.5814 0.6569 + 642TIP3 H218074 1.154 1.120 1.707 -0.7702 -0.0238 -1.0665 + 643TIP3 OH218075 4.748 2.274 1.202 0.5549 0.1233 -0.4582 + 643TIP3 H118076 4.732 2.327 1.280 -1.8337 -1.0951 -0.0158 + 643TIP3 H218077 4.756 2.185 1.235 -2.2594 -0.6657 -1.6657 + 644TIP3 OH218078 5.890 4.568 4.465 0.5483 -0.0480 -0.1578 + 644TIP3 H118079 5.848 4.493 4.506 -0.0925 0.3514 -0.0723 + 644TIP3 H218080 5.845 4.578 4.381 1.2770 -0.3390 -0.5971 + 645TIP3 OH218081 0.210 1.634 5.241 0.0613 -0.1921 -0.3758 + 645TIP3 H118082 0.303 1.616 5.239 -0.0164 -0.9232 -4.0925 + 645TIP3 H218083 0.198 1.706 5.179 -1.9251 -0.6025 -0.5437 + 646TIP3 OH218084 5.642 2.552 0.158 -0.0454 -0.2260 0.0773 + 646TIP3 H118085 5.669 2.640 0.130 -0.5590 -0.3631 -0.8884 + 646TIP3 H218086 5.721 2.515 0.197 -0.2508 1.2612 2.0979 + 647TIP3 OH218087 5.287 0.730 1.406 -0.3109 0.2446 0.3331 + 647TIP3 H118088 5.212 0.673 1.422 -0.7296 0.6275 -0.2612 + 647TIP3 H218089 5.338 0.725 1.487 -1.0567 0.1119 0.8024 + 648TIP3 OH218090 6.753 2.174 5.305 -0.2259 0.3168 -0.2540 + 648TIP3 H118091 6.770 2.227 5.227 -2.7063 0.9897 -0.4307 + 648TIP3 H218092 6.687 2.224 5.354 1.7562 0.2982 2.6996 + 649TIP3 OH218093 3.083 5.941 5.493 -0.8699 0.3251 0.2297 + 649TIP3 H118094 3.127 5.866 5.452 -1.0712 0.1514 0.3305 + 649TIP3 H218095 3.094 6.012 5.430 -0.2761 0.3354 0.3382 + 650TIP3 OH218096 5.171 3.410 1.785 -0.5955 0.1192 -0.1105 + 650TIP3 H118097 5.109 3.482 1.795 1.6988 2.2384 -0.1205 + 650TIP3 H218098 5.164 3.360 1.866 -0.9098 1.5036 0.7429 + 651TIP3 OH218099 5.697 6.008 4.990 0.1358 -0.2154 0.0205 + 651TIP3 H118100 5.768 6.061 4.953 1.2468 -1.1509 0.7109 + 651TIP3 H218101 5.649 5.975 4.915 0.4950 0.3530 -0.4673 + 652TIP3 OH218102 3.046 3.577 5.767 -0.0855 -0.3710 0.0995 + 652TIP3 H118103 3.139 3.597 5.783 -0.4614 2.1405 -0.4557 + 652TIP3 H218104 3.024 3.627 5.688 -1.7345 -1.5456 -0.2340 + 653TIP3 OH218105 6.147 1.093 0.558 -0.5196 -0.0083 -0.1609 + 653TIP3 H118106 6.211 1.024 0.579 -0.8614 -0.1862 0.3178 + 653TIP3 H218107 6.197 1.174 0.565 -0.1829 -0.1868 -0.4455 + 654TIP3 OH218108 4.177 4.713 4.510 -0.4134 0.6019 0.9626 + 654TIP3 H118109 4.133 4.632 4.535 0.3932 0.5585 2.3770 + 654TIP3 H218110 4.262 4.685 4.476 -0.3601 0.8170 0.9158 + 655TIP3 OH218111 3.920 3.047 0.674 -0.1788 -0.3931 0.0042 + 655TIP3 H118112 3.846 2.992 0.651 -1.4098 0.4037 1.7798 + 655TIP3 H218113 3.889 3.137 0.660 -0.1755 0.0240 2.2286 + 656TIP3 OH218114 2.092 1.263 6.174 0.5948 -0.4738 -0.0842 + 656TIP3 H118115 2.181 1.273 6.207 0.3246 1.6478 0.1610 + 656TIP3 H218116 2.100 1.200 6.103 2.8382 1.5705 -1.8453 + 657TIP3 OH218117 0.046 4.931 5.658 0.0295 0.0295 -0.3546 + 657TIP3 H118118 0.117 4.868 5.648 0.1987 0.5315 -2.8448 + 657TIP3 H218119 0.071 4.984 5.734 -0.4226 -3.1632 2.2952 + 658TIP3 OH218120 5.814 2.995 0.577 0.5184 0.0560 0.2191 + 658TIP3 H118121 5.734 3.037 0.609 0.3588 0.2861 -0.4506 + 658TIP3 H218122 5.857 2.962 0.655 0.4826 1.1981 0.7392 + 659TIP3 OH218123 3.301 6.791 0.801 -0.0167 -0.1139 0.8488 + 659TIP3 H118124 3.243 6.771 0.876 -1.0097 0.4669 0.2551 + 659TIP3 H218125 3.384 6.816 0.842 -0.9536 1.5819 1.8453 + 660TIP3 OH218126 6.325 0.238 0.070 0.3603 0.5198 0.0406 + 660TIP3 H118127 6.304 0.210 0.160 -1.4771 0.2098 -0.4441 + 660TIP3 H218128 6.353 0.329 0.079 1.0044 0.2455 1.0077 + 661TIP3 OH218129 2.241 4.674 5.122 0.4470 0.4134 0.4000 + 661TIP3 H118130 2.323 4.717 5.148 -0.4562 1.6339 1.3598 + 661TIP3 H218131 2.269 4.601 5.068 2.1687 0.9178 0.5321 + 662TIP3 OH218132 2.514 4.851 5.731 -0.4831 0.9352 0.4846 + 662TIP3 H118133 2.587 4.908 5.707 1.0039 -1.3520 -0.8687 + 662TIP3 H218134 2.462 4.845 5.651 0.7275 -1.3656 -0.2458 + 663TIP3 OH218135 2.459 6.164 0.336 -0.0339 -0.0500 -0.3670 + 663TIP3 H118136 2.397 6.228 0.370 -1.2106 -0.4804 -1.5801 + 663TIP3 H218137 2.535 6.216 0.310 -0.8616 0.8441 -1.0942 + 664TIP3 OH218138 0.959 3.554 0.392 0.1715 0.2945 0.2336 + 664TIP3 H118139 1.050 3.569 0.420 0.4411 0.4895 -0.7243 + 664TIP3 H218140 0.924 3.642 0.377 -0.1411 0.2123 0.4554 + 665TIP3 OH218141 2.137 5.786 1.116 -0.4783 -0.1598 0.0670 + 665TIP3 H118142 2.113 5.712 1.061 -0.1790 -0.3358 0.1686 + 665TIP3 H218143 2.057 5.837 1.124 0.2509 1.7691 -3.3780 + 666TIP3 OH218144 2.988 5.846 6.376 -0.2682 -0.4565 -0.3292 + 666TIP3 H118145 2.933 5.832 0.041 -1.0748 0.2060 -0.7728 + 666TIP3 H218146 3.076 5.823 6.406 -0.3216 1.1615 1.2250 + 667TIP3 OH218147 2.106 2.477 4.768 -0.3987 0.4427 -0.1528 + 667TIP3 H118148 2.182 2.508 4.718 -0.1501 1.0015 0.5432 + 667TIP3 H218149 2.045 2.551 4.766 -0.0165 0.8212 1.0964 + 668TIP3 OH218150 5.423 0.333 0.691 -0.4361 0.0916 -0.4099 + 668TIP3 H118151 5.491 0.278 0.653 0.4081 1.3622 -0.7751 + 668TIP3 H218152 5.413 0.299 0.780 1.0550 0.2135 -0.1694 + 669TIP3 OH218153 0.024 2.768 5.031 0.1294 0.6192 0.0611 + 669TIP3 H118154 0.068 2.764 4.946 -0.5329 1.2904 -0.3218 + 669TIP3 H218155 0.096 2.767 5.094 0.6574 0.6682 -0.5213 + 670TIP3 OH218156 1.184 3.599 0.540 0.7612 -0.4137 -0.0061 + 670TIP3 H118157 1.194 3.583 0.633 -2.0616 -0.8188 0.3251 + 670TIP3 H218158 1.251 3.664 0.519 0.2002 1.2045 2.7570 + 671TIP3 OH218159 1.303 3.475 0.253 0.0693 0.2239 0.7144 + 671TIP3 H118160 1.311 3.412 0.324 1.2773 -1.7962 -1.1119 + 671TIP3 H218161 1.393 3.486 0.221 -0.1715 2.5771 0.6686 + 672TIP3 OH218162 6.047 0.272 0.860 -0.3150 0.1752 -0.9034 + 672TIP3 H118163 5.960 0.288 0.896 0.2973 0.9683 0.3010 + 672TIP3 H218164 6.097 0.234 0.932 0.4897 0.2405 -1.4071 + 673TIP3 OH218165 5.970 2.267 6.147 -0.4344 -0.1693 -0.2866 + 673TIP3 H118166 5.929 2.181 6.158 -0.7015 0.0126 0.1927 + 673TIP3 H218167 5.964 2.307 6.234 0.5964 -0.0585 -0.2557 + 674TIP3 OH218168 3.232 2.814 5.482 0.1108 1.0976 0.1456 + 674TIP3 H118169 3.218 2.750 5.412 -1.5200 0.1478 1.2760 + 674TIP3 H218170 3.167 2.882 5.464 0.0926 1.1454 0.3965 + 675TIP3 OH218171 1.752 3.180 5.514 0.2012 0.1640 -0.4111 + 675TIP3 H118172 1.731 3.088 5.497 0.2152 0.1252 -0.2200 + 675TIP3 H218173 1.846 3.187 5.496 0.4523 -0.1331 0.7207 + 676TIP3 OH218174 4.933 6.507 5.028 -0.1725 -0.0248 -0.5736 + 676TIP3 H118175 4.948 6.588 4.979 0.3503 0.2304 -0.0075 + 676TIP3 H218176 4.988 6.442 4.984 -1.7061 -0.4697 -1.9542 + 677TIP3 OH218177 4.041 6.376 5.491 0.3728 -0.1132 -0.8830 + 677TIP3 H118178 4.100 6.428 5.435 1.3962 -2.0149 -1.6517 + 677TIP3 H218179 4.097 6.343 5.561 -0.1912 -0.4485 -0.5803 + 678TIP3 OH218180 4.412 2.971 5.806 -0.5874 0.4977 0.5594 + 678TIP3 H118181 4.370 3.052 5.776 -0.8383 0.0930 -0.2299 + 678TIP3 H218182 4.339 2.917 5.837 -0.4527 0.4523 0.8007 + 679TIP3 OH218183 0.921 4.665 6.164 0.2910 0.0710 -0.1676 + 679TIP3 H118184 0.972 4.745 6.176 -0.0172 0.1309 0.8247 + 679TIP3 H218185 0.954 4.605 6.230 -0.2517 -0.2304 -0.1616 + 680TIP3 OH218186 3.252 0.574 0.585 0.5669 -0.2555 -0.8167 + 680TIP3 H118187 3.240 0.480 0.594 0.5449 -0.2210 -0.4479 + 680TIP3 H218188 3.226 0.610 0.670 -0.0168 0.1434 -1.1540 + 681TIP3 OH218189 1.636 3.588 1.184 -0.0740 -0.5968 -0.0066 + 681TIP3 H118190 1.656 3.556 1.272 2.2001 2.7766 0.8589 + 681TIP3 H218191 1.715 3.634 1.156 -1.1229 -0.5622 -3.4213 + 682TIP3 OH218192 0.292 0.171 0.363 0.2057 0.0016 0.7092 + 682TIP3 H118193 0.235 0.102 0.396 0.7379 -0.7625 0.0690 + 682TIP3 H218194 0.260 0.251 0.405 -2.1830 -0.1596 -0.6006 + 683TIP3 OH218195 1.252 4.460 1.327 0.9254 0.3557 -0.3999 + 683TIP3 H118196 1.316 4.527 1.308 3.6801 -1.7050 0.9476 + 683TIP3 H218197 1.185 4.505 1.379 0.9161 2.6686 -2.2438 + 684TIP3 OH218198 4.849 0.844 1.059 -0.3361 0.7380 -0.0398 + 684TIP3 H118199 4.933 0.862 1.101 0.6106 0.4316 -1.7251 + 684TIP3 H218200 4.784 0.878 1.121 1.0875 2.8226 0.4180 + 685TIP3 OH218201 5.289 6.791 5.059 -0.3710 -0.2142 -0.4110 + 685TIP3 H118202 5.348 6.808 4.986 0.4400 -2.7130 -0.4334 + 685TIP3 H218203 5.273 6.877 5.098 2.0042 0.7472 -1.3879 + 686TIP3 OH218204 0.309 1.213 5.940 0.1349 0.2105 0.0562 + 686TIP3 H118205 0.373 1.280 5.918 0.4027 -0.0554 0.0159 + 686TIP3 H218206 0.308 1.155 5.864 0.9886 -0.6572 0.6753 + 687TIP3 OH218207 4.672 5.330 5.919 -0.3426 0.2321 0.4200 + 687TIP3 H118208 4.732 5.369 5.856 -0.8782 0.8869 0.3084 + 687TIP3 H218209 4.726 5.311 5.996 -0.0629 1.1270 0.4457 + 688TIP3 OH218210 5.586 5.152 4.879 -0.2942 0.3199 0.0336 + 688TIP3 H118211 5.658 5.091 4.861 -0.7878 0.1220 -1.3490 + 688TIP3 H218212 5.602 5.181 4.969 -1.0208 -3.1750 1.4482 + 689TIP3 OH218213 5.677 2.982 5.660 -0.4951 0.6917 0.6675 + 689TIP3 H118214 5.711 2.906 5.612 -1.4759 0.9728 -0.5449 + 689TIP3 H218215 5.592 2.999 5.619 -0.7309 1.8308 1.5966 + 690TIP3 OH218216 6.881 3.979 4.942 0.4546 -0.1290 -0.5079 + 690TIP3 H118217 6.896 3.912 4.875 -1.0117 0.3562 -1.3601 + 690TIP3 H218218 6.832 4.048 4.897 -0.7972 0.1068 1.1011 + 691TIP3 OH218219 2.602 6.155 6.169 -0.0360 -0.4193 -0.5323 + 691TIP3 H118220 2.666 6.088 6.194 -0.5440 -0.4617 0.6991 + 691TIP3 H218221 2.533 6.106 6.123 -0.2732 -0.7208 0.1266 + 692TIP3 OH218222 4.990 5.215 0.430 -0.2154 0.2267 -0.3640 + 692TIP3 H118223 4.898 5.220 0.406 -0.3500 0.0903 0.1097 + 692TIP3 H218224 5.016 5.306 0.443 -0.3954 0.2420 -0.0964 + 693TIP3 OH218225 4.177 3.312 0.905 -0.6526 -0.9544 -0.6825 + 693TIP3 H118226 4.167 3.315 1.000 -1.8324 -1.6406 -0.7645 + 693TIP3 H218227 4.126 3.235 0.878 -2.9459 0.9514 -2.1653 + 694TIP3 OH218228 0.781 2.304 0.488 -0.2711 0.2460 0.2522 + 694TIP3 H118229 0.852 2.358 0.453 1.5517 -0.2676 2.7817 + 694TIP3 H218230 0.782 2.225 0.435 -0.0967 0.9543 -0.8163 + 695TIP3 OH218231 2.636 5.501 1.235 -0.0808 0.5232 0.5106 + 695TIP3 H118232 2.592 5.557 1.298 -6.0070 0.0487 -2.4759 + 695TIP3 H218233 2.614 5.412 1.263 2.5786 -0.0828 0.9551 + 696TIP3 OH218234 0.070 2.537 5.826 0.4616 -0.6604 -0.3841 + 696TIP3 H118235 0.101 2.501 5.743 -1.5659 0.4647 -1.7016 + 696TIP3 H218236 0.130 2.609 5.846 -1.3622 1.8643 -3.1843 + 697TIP3 OH218237 4.143 6.200 5.161 -0.2690 -0.5284 0.0607 + 697TIP3 H118238 4.216 6.177 5.104 0.1613 -1.0908 0.8061 + 697TIP3 H218239 4.089 6.259 5.109 0.9653 0.2850 -0.3453 + 698TIP3 OH218240 2.207 0.590 1.432 0.3999 -0.2277 0.0410 + 698TIP3 H118241 2.166 0.547 1.507 -1.5980 1.0709 -0.2509 + 698TIP3 H218242 2.247 0.669 1.469 0.9227 -0.4557 -0.0183 + 699TIP3 OH218243 5.857 6.760 0.930 0.0971 -0.2421 -0.6378 + 699TIP3 H118244 5.844 6.678 0.884 -1.5563 -1.2874 1.5181 + 699TIP3 H218245 5.911 6.736 1.006 -2.0444 0.1704 1.1047 + 700TIP3 OH218246 0.236 2.401 6.228 0.2980 0.0745 -0.2885 + 700TIP3 H118247 0.155 2.449 6.210 0.3302 0.9359 1.6565 + 700TIP3 H218248 0.305 2.455 6.191 0.1258 0.2117 -0.4136 + 701TIP3 OH218249 0.141 4.062 5.817 -0.5127 0.4286 0.1596 + 701TIP3 H118250 0.072 3.997 5.805 -2.5932 2.2855 1.1732 + 701TIP3 H218251 0.123 4.128 5.751 -0.1120 1.2511 0.8524 + 702TIP3 OH218252 3.286 0.974 5.650 -0.1703 0.1340 -0.4315 + 702TIP3 H118253 3.275 0.887 5.690 -0.3777 1.3023 2.3304 + 702TIP3 H218254 3.361 0.964 5.592 1.1422 -1.4462 1.3882 + 703TIP3 OH218255 6.477 0.605 0.288 -0.1418 0.2957 -0.1615 + 703TIP3 H118256 6.392 0.639 0.317 -0.2415 0.5343 -0.7184 + 703TIP3 H218257 6.506 0.549 0.360 -0.1867 1.1978 0.5750 + 704TIP3 OH218258 3.682 0.065 0.562 0.3618 -0.4919 0.1215 + 704TIP3 H118259 3.698 6.891 0.529 -0.2479 -0.9083 0.9066 + 704TIP3 H218260 3.767 0.109 0.557 0.5899 -0.9922 -0.6325 + 705TIP3 OH218261 5.367 5.671 4.501 0.3771 0.0660 0.4487 + 705TIP3 H118262 5.305 5.744 4.496 -0.4236 -0.6605 -0.7194 + 705TIP3 H218263 5.353 5.622 4.420 1.6778 -0.7692 0.7037 + 706TIP3 OH218264 6.273 0.800 0.431 -0.0981 0.4041 -0.0327 + 706TIP3 H118265 6.181 0.777 0.439 -0.7046 1.9260 -1.8139 + 706TIP3 H218266 6.302 0.818 0.521 -1.2000 -1.1593 0.6735 + 707TIP3 OH218267 2.058 3.254 0.989 -0.0056 0.3426 0.0468 + 707TIP3 H118268 2.061 3.158 0.997 -0.5523 0.0245 -2.8075 + 707TIP3 H218269 1.969 3.277 1.015 -0.3997 -0.1198 -0.8698 + 708TIP3 OH218270 3.391 1.169 0.984 0.3437 0.1069 0.1369 + 708TIP3 H118271 3.383 1.170 1.080 -0.6030 2.4069 0.1040 + 708TIP3 H218272 3.307 1.134 0.954 0.1616 0.5410 0.1363 + 709TIP3 OH218273 4.690 0.395 0.575 0.0146 0.6922 0.1588 + 709TIP3 H118274 4.763 0.422 0.630 1.5088 -0.0936 -1.3197 + 709TIP3 H218275 4.706 0.302 0.559 -1.1619 0.5756 -0.4469 + 710TIP3 OH218276 0.402 4.018 6.400 -0.0967 -0.3204 0.2414 + 710TIP3 H118277 0.342 3.953 6.362 0.2431 -0.9889 0.8150 + 710TIP3 H218278 0.444 4.059 6.324 1.5358 -2.5301 -0.1832 + 711TIP3 OH218279 2.911 5.805 0.566 -0.1284 -0.0359 -0.0625 + 711TIP3 H118280 2.936 5.728 0.616 -0.9734 -1.0181 -1.0899 + 711TIP3 H218281 2.890 5.872 0.632 0.2635 -0.8008 0.8486 + 712TIP3 OH218282 2.953 4.026 5.045 0.5761 0.1901 0.3113 + 712TIP3 H118283 2.991 3.985 4.967 0.6411 1.0229 -0.1096 + 712TIP3 H218284 3.014 4.096 5.067 0.0762 0.5535 0.5548 + 713TIP3 OH218285 2.466 5.842 5.464 -0.0506 0.2107 0.8653 + 713TIP3 H118286 2.512 5.771 5.419 -0.4670 -0.8245 2.0262 + 713TIP3 H218287 2.536 5.903 5.489 0.2835 0.3425 -0.3352 + 714TIP3 OH218288 6.373 3.371 5.574 0.3559 -0.0349 0.5045 + 714TIP3 H118289 6.424 3.442 5.534 -1.1241 0.5486 -0.4451 + 714TIP3 H218290 6.329 3.329 5.500 -2.8001 1.3401 1.4531 + 715TIP3 OH218291 3.422 3.259 1.396 -0.2238 0.1249 -0.5251 + 715TIP3 H118292 3.471 3.323 1.448 -0.3249 -0.0594 -0.1989 + 715TIP3 H218293 3.337 3.300 1.381 -0.3783 -0.0306 -0.1019 + 716TIP3 OH218294 0.888 0.972 5.109 -0.1283 -0.1147 0.1796 + 716TIP3 H118295 0.895 1.063 5.080 -0.8984 0.1368 0.7624 + 716TIP3 H218296 0.946 0.924 5.050 0.8081 0.8423 0.2869 + 717TIP3 OH218297 4.306 6.533 5.955 0.0916 -0.3675 -0.0428 + 717TIP3 H118298 4.285 6.465 6.019 -0.1201 0.4861 0.8184 + 717TIP3 H218299 4.394 6.561 5.979 -0.0297 0.0303 -0.0590 + 718TIP3 OH218300 1.823 5.254 0.829 0.0243 0.0216 -0.5719 + 718TIP3 H118301 1.777 5.222 0.906 -1.3147 -0.0438 -1.3672 + 718TIP3 H218302 1.865 5.176 0.792 1.5811 0.2271 0.6355 + 719TIP3 OH218303 0.988 4.174 1.047 0.3365 0.0692 -0.0993 + 719TIP3 H118304 1.041 4.095 1.053 -0.5033 -0.5303 -0.4171 + 719TIP3 H218305 1.019 4.229 1.119 -1.2501 -1.8878 2.1975 + 720TIP3 OH218306 4.826 5.054 5.036 -0.3936 -0.4174 0.0854 + 720TIP3 H118307 4.912 5.055 4.994 -1.0511 0.9124 -1.3101 + 720TIP3 H218308 4.771 5.110 4.981 -1.2745 1.5839 2.7988 + 721TIP3 OH218309 6.359 6.062 5.461 0.4591 0.5891 -0.1937 + 721TIP3 H118310 6.312 6.046 5.379 -0.7104 0.1224 0.5403 + 721TIP3 H218311 6.354 5.979 5.507 0.7599 0.9622 0.5197 + 722TIP3 OH218312 2.872 0.866 5.914 -0.7567 0.4216 -0.2946 + 722TIP3 H118313 2.923 0.812 5.854 -1.5383 0.2649 -0.8444 + 722TIP3 H218314 2.935 0.898 5.978 -0.1809 -0.7147 -0.2683 + 723TIP3 OH218315 5.493 4.279 0.555 -0.2947 -0.5981 0.3833 + 723TIP3 H118316 5.453 4.364 0.536 -0.7489 -0.5688 1.4133 + 723TIP3 H218317 5.550 4.263 0.480 -0.2622 0.5767 0.1306 + 724TIP3 OH218318 2.696 5.383 5.575 0.1565 -0.3815 -0.2655 + 724TIP3 H118319 2.688 5.420 5.663 -0.4463 1.2197 -0.9485 + 724TIP3 H218320 2.641 5.305 5.576 2.8327 -2.4193 1.7435 + 725TIP3 OH218321 4.013 2.809 6.388 0.7143 0.5939 -0.1668 + 725TIP3 H118322 4.088 2.832 0.030 -0.3639 -1.7056 2.5495 + 725TIP3 H218323 4.035 2.724 6.350 -0.0378 0.4562 -0.3193 + 726TIP3 OH218324 0.187 3.820 6.305 -0.2954 -0.1049 0.1529 + 726TIP3 H118325 0.238 3.758 6.253 0.2476 -0.5373 1.1871 + 726TIP3 H218326 0.132 3.865 6.240 -0.0297 -1.0040 -0.7277 + 727TIP3 OH218327 5.931 2.508 5.446 0.5073 -0.0630 0.2164 + 727TIP3 H118328 5.857 2.459 5.412 2.1007 -3.1230 0.7993 + 727TIP3 H218329 5.937 2.483 5.539 1.5991 0.9595 0.4551 + 728TIP3 OH218330 1.622 3.906 0.485 0.0658 0.9235 0.0527 + 728TIP3 H118331 1.658 3.821 0.510 0.5438 0.6158 -1.5463 + 728TIP3 H218332 1.678 3.969 0.531 0.7636 0.3984 -0.0425 + 729TIP3 OH218333 2.818 3.618 6.308 -0.2569 -1.0843 -0.1619 + 729TIP3 H118334 2.797 3.562 6.234 -0.8258 -1.0372 -0.0412 + 729TIP3 H218335 2.769 3.581 6.381 -0.5333 -0.5187 -0.0501 + 730TIP3 OH218336 6.208 3.950 0.829 -0.0317 -0.1395 0.0404 + 730TIP3 H118337 6.147 3.891 0.874 -0.0667 -0.2697 -0.1789 + 730TIP3 H218338 6.261 3.987 0.900 -0.1947 -0.2196 0.2070 + 731TIP3 OH218339 6.842 5.730 5.413 -0.0386 0.0975 0.4095 + 731TIP3 H118340 6.901 5.749 5.485 0.9035 0.5441 -0.4539 + 731TIP3 H218341 6.886 5.766 5.336 -0.9361 -0.5136 -0.4115 + 732TIP3 OH218342 5.220 1.593 5.751 -0.2039 0.2366 -0.1127 + 732TIP3 H118343 5.128 1.620 5.753 -1.1005 -2.4724 1.0632 + 732TIP3 H218344 5.232 1.554 5.665 -0.2606 0.2861 -0.1432 + 733TIP3 OH218345 5.291 1.982 1.088 -0.0323 -0.0703 0.2118 + 733TIP3 H118346 5.335 1.901 1.062 3.4209 2.1067 -1.5706 + 733TIP3 H218347 5.290 1.979 1.184 -0.1251 -2.2263 0.1895 + 734TIP3 OH218348 4.075 2.831 5.762 0.3344 -0.2622 0.0273 + 734TIP3 H118349 3.999 2.806 5.709 2.1205 -3.4938 -1.2662 + 734TIP3 H218350 4.100 2.751 5.808 3.2610 0.5100 -0.0224 + 735TIP3 OH218351 0.026 3.523 0.748 0.0780 -0.2720 0.4062 + 735TIP3 H118352 0.008 3.545 0.839 1.6482 0.9764 0.4568 + 735TIP3 H218353 6.891 3.588 0.698 1.2594 0.6896 0.4535 + 736TIP3 OH218354 3.091 6.559 5.716 0.5599 0.0596 -0.3681 + 736TIP3 H118355 3.187 6.551 5.710 0.5508 -1.6348 0.9043 + 736TIP3 H218356 3.068 6.619 5.645 2.4348 -0.6027 -1.6377 + 737TIP3 OH218357 1.631 1.754 4.827 -0.5649 0.0009 -0.3402 + 737TIP3 H118358 1.601 1.811 4.899 1.5016 1.5175 -0.5758 + 737TIP3 H218359 1.720 1.730 4.852 0.1889 0.5394 -2.3511 + 738TIP3 OH218360 2.604 1.596 1.019 -0.1019 -0.5660 0.1313 + 738TIP3 H118361 2.510 1.590 1.001 -0.0294 -0.0817 -0.4385 + 738TIP3 H218362 2.638 1.653 0.950 0.3915 0.3733 1.1212 + 739TIP3 OH218363 6.283 2.906 5.724 0.3757 0.5541 -0.4033 + 739TIP3 H118364 6.203 2.950 5.753 0.7608 1.2943 -0.4523 + 739TIP3 H218365 6.259 2.813 5.722 -0.7765 0.8472 -1.3886 + 740TIP3 OH218366 5.696 6.871 6.201 -0.0608 0.0920 0.1800 + 740TIP3 H118367 5.714 6.829 6.285 -0.6272 0.6740 0.6069 + 740TIP3 H218368 5.678 0.047 6.224 -0.1347 0.2750 -0.5856 + 741TIP3 OH218369 0.586 5.810 5.857 0.0989 -0.7930 -0.4893 + 741TIP3 H118370 0.607 5.795 5.764 -0.8484 -0.0211 -0.8449 + 741TIP3 H218371 0.656 5.867 5.888 -0.8852 0.9754 -1.4072 + 742TIP3 OH218372 6.360 2.086 0.127 -0.4012 0.1397 0.4175 + 742TIP3 H118373 6.399 2.045 0.204 1.2557 -0.1927 -0.5517 + 742TIP3 H218374 6.275 2.042 0.116 0.3539 -1.4490 0.7154 + 743TIP3 OH218375 5.072 1.191 5.424 -0.6904 -0.1273 -0.0244 + 743TIP3 H118376 5.087 1.103 5.458 -0.4347 -0.8793 -1.9637 + 743TIP3 H218377 5.049 1.178 5.332 3.0989 1.9102 -1.5260 + 744TIP3 OH218378 3.972 6.441 0.619 0.0056 -0.4351 0.0793 + 744TIP3 H118379 4.049 6.490 0.649 0.2380 -1.1364 0.6599 + 744TIP3 H218380 3.910 6.448 0.691 -0.6738 0.5233 -0.5782 + 745TIP3 OH218381 6.182 0.304 1.477 -0.7240 -0.2560 -0.5738 + 745TIP3 H118382 6.213 0.356 1.550 -0.6711 0.5195 -1.1326 + 745TIP3 H218383 6.166 0.368 1.407 0.0571 -1.0672 -1.5173 + 746TIP3 OH218384 1.612 1.492 1.202 0.2029 0.2879 0.1133 + 746TIP3 H118385 1.540 1.489 1.265 0.0452 -0.4092 -0.0836 + 746TIP3 H218386 1.687 1.458 1.250 0.0126 -0.5318 -0.1472 + 747TIP3 OH218387 6.350 0.739 1.058 -0.1049 0.1963 -0.1591 + 747TIP3 H118388 6.414 0.799 1.020 1.5424 -1.4425 -0.1232 + 747TIP3 H218389 6.324 0.781 1.140 0.0002 1.4498 -0.7362 + 748TIP3 OH218390 3.871 2.319 5.151 -0.1329 0.5591 0.2457 + 748TIP3 H118391 3.837 2.248 5.097 2.4921 -0.6165 -0.0205 + 748TIP3 H218392 3.966 2.307 5.150 0.4716 4.2419 0.0017 + 749TIP3 OH218393 3.332 3.430 0.584 0.5002 -0.0879 -0.2255 + 749TIP3 H118394 3.402 3.494 0.596 -0.2639 0.5488 1.1100 + 749TIP3 H218395 3.287 3.428 0.669 1.3139 -3.4064 0.2660 + 750TIP3 OH218396 0.602 5.147 5.932 0.6434 0.6875 -0.1150 + 750TIP3 H118397 0.695 5.164 5.914 0.5348 0.6645 -0.7045 + 750TIP3 H218398 0.558 5.227 5.905 0.3416 0.1976 -1.1342 + 751TIP3 OH218399 2.736 5.622 4.138 -0.0487 -0.2263 0.0243 + 751TIP3 H118400 2.689 5.562 4.080 -0.7456 -0.5312 0.8899 + 751TIP3 H218401 2.822 5.634 4.096 -0.5539 -0.4046 -1.0810 + 752TIP3 OH218402 1.015 4.128 0.729 0.3197 0.5015 0.2893 + 752TIP3 H118403 0.945 4.185 0.695 -0.1383 1.8507 3.1752 + 752TIP3 H218404 1.033 4.163 0.816 2.8228 -1.4427 0.6425 + 753TIP3 OH218405 3.469 3.459 1.630 -0.0886 0.3333 -0.0751 + 753TIP3 H118406 3.389 3.513 1.626 -0.2736 0.0126 -1.1833 + 753TIP3 H218407 3.537 3.516 1.594 0.0336 0.3553 0.1910 + 754TIP3 OH218408 1.926 3.981 5.850 -0.3325 -0.1656 0.5016 + 754TIP3 H118409 1.955 3.890 5.855 1.0750 0.1555 -0.9691 + 754TIP3 H218410 2.003 4.032 5.873 -1.1823 0.6837 1.5948 + 755TIP3 OH218411 1.600 5.311 6.161 0.0864 0.0969 0.2929 + 755TIP3 H118412 1.639 5.396 6.180 -0.9608 0.8801 -0.8476 + 755TIP3 H218413 1.674 5.255 6.140 0.7079 1.1752 -0.4916 + 756TIP3 OH218414 2.147 3.568 6.272 -0.1214 -0.6087 0.0619 + 756TIP3 H118415 2.162 3.474 6.269 -2.6016 -1.0697 -0.2684 + 756TIP3 H218416 2.183 3.596 6.356 1.8687 -1.5453 -0.4079 + 757TIP3 OH218417 4.401 4.665 1.204 -0.3450 -0.3155 0.5133 + 757TIP3 H118418 4.456 4.607 1.257 -1.7319 -0.6396 1.6587 + 757TIP3 H218419 4.339 4.703 1.267 -0.8843 0.6995 -0.5921 + 758TIP3 OH218420 3.696 4.137 1.123 1.1004 0.2945 -0.1195 + 758TIP3 H118421 3.720 4.068 1.185 0.6118 1.4141 1.3850 + 758TIP3 H218422 3.616 4.175 1.159 0.2328 0.3555 -1.9912 + 759TIP3 OH218423 4.449 2.073 0.286 0.5394 -0.3278 0.1481 + 759TIP3 H118424 4.388 2.080 0.213 0.3475 -0.3663 0.3066 + 759TIP3 H218425 4.535 2.065 0.244 0.3119 -1.8430 -0.1171 + 760TIP3 OH218426 3.572 1.616 5.673 0.7777 0.5689 0.1287 + 760TIP3 H118427 3.539 1.693 5.626 -0.1398 0.3211 0.3553 + 760TIP3 H218428 3.653 1.593 5.627 -0.0929 0.3269 -1.3321 + 761TIP3 OH218429 4.573 0.951 5.749 -0.2910 -0.1428 -0.4314 + 761TIP3 H118430 4.578 1.037 5.706 0.7459 -0.1823 -0.4128 + 761TIP3 H218431 4.516 0.900 5.692 -1.4358 0.7386 -0.1150 + 762TIP3 OH218432 4.501 0.677 6.373 -0.2789 0.2865 -0.1218 + 762TIP3 H118433 4.593 0.653 6.382 -0.3936 -0.2422 -0.3378 + 762TIP3 H218434 4.473 0.700 0.049 -0.0403 0.0896 0.0053 + 763TIP3 OH218435 2.358 6.276 5.940 0.3844 0.7888 -0.3185 + 763TIP3 H118436 2.391 6.195 5.979 1.1975 2.0589 1.8246 + 763TIP3 H218437 2.264 6.259 5.926 0.9613 -1.3069 -2.2726 + 764TIP3 OH218438 0.850 3.365 4.846 -0.4013 -0.2653 -0.1554 + 764TIP3 H118439 0.792 3.429 4.889 -0.4598 -0.2880 -0.2000 + 764TIP3 H218440 0.808 3.280 4.862 0.0196 -0.3625 0.4660 + 765TIP3 OH218441 3.584 6.800 0.883 -0.5085 -0.2316 -0.4605 + 765TIP3 H118442 3.609 6.748 0.959 -1.5179 -1.9883 -1.2743 + 765TIP3 H218443 3.643 6.876 0.886 1.8461 -1.9543 0.1460 + 766TIP3 OH218444 0.103 4.219 0.224 -0.2832 -0.5034 1.0485 + 766TIP3 H118445 0.093 4.235 0.130 -0.4066 -0.1023 1.1274 + 766TIP3 H218446 0.173 4.154 0.229 -1.3342 -1.7038 0.6110 + 767TIP3 OH218447 3.404 0.719 5.640 0.6010 0.1695 -0.7121 + 767TIP3 H118448 3.355 0.639 5.620 -0.1850 -0.0275 1.7362 + 767TIP3 H218449 3.465 0.728 5.566 0.4082 -2.4303 -1.2997 + 768TIP3 OH218450 1.869 4.545 5.196 0.5215 -0.4427 0.3692 + 768TIP3 H118451 1.831 4.591 5.121 -0.6378 0.1232 1.2820 + 768TIP3 H218452 1.893 4.615 5.257 2.5217 -0.8222 0.0796 + 769TIP3 OH218453 3.785 2.684 6.370 0.1877 0.3011 0.7009 + 769TIP3 H118454 3.850 2.745 6.404 -0.5501 0.9291 1.0310 + 769TIP3 H218455 3.792 2.691 6.275 2.0540 -1.2334 0.6695 + 770TIP3 OH218456 6.027 1.301 0.334 0.2635 0.0868 -0.1375 + 770TIP3 H118457 5.981 1.318 0.252 -0.5568 1.9862 0.6546 + 770TIP3 H218458 6.108 1.257 0.307 -1.0967 -1.6173 -1.7266 + 771TIP3 OH218459 2.284 0.550 6.140 0.7054 -0.2584 -0.6738 + 771TIP3 H118460 2.274 0.590 6.226 -2.3965 -3.5074 0.7124 + 771TIP3 H218461 2.244 0.613 6.080 0.7790 1.0046 0.5482 + 772TIP3 OH218462 0.479 1.431 5.965 0.0638 0.5360 0.1835 + 772TIP3 H118463 0.511 1.510 5.922 0.0323 0.8818 0.8041 + 772TIP3 H218464 0.456 1.458 6.053 0.6087 -0.2826 0.5920 + 773TIP3 OH218465 2.561 3.020 1.099 -0.1134 0.3806 -0.2010 + 773TIP3 H118466 2.500 2.959 1.057 0.7057 0.1027 -1.0245 + 773TIP3 H218467 2.512 3.056 1.173 -0.6274 -1.2874 0.3310 + 774TIP3 OH218468 4.184 2.378 1.938 0.0033 0.3636 0.4576 + 774TIP3 H118469 4.240 2.377 2.016 -0.3340 0.9704 0.7193 + 774TIP3 H218470 4.229 2.321 1.876 0.7784 0.6345 0.7522 + 775TIP3 OH218471 2.266 4.617 0.997 -0.0505 -0.4911 -0.0307 + 775TIP3 H118472 2.194 4.592 1.055 -1.6150 2.1519 -0.6643 + 775TIP3 H218473 2.229 4.609 0.909 0.4058 0.8776 -0.3635 + 776TIP3 OH218474 6.615 4.954 4.767 -0.3264 0.1505 -0.9545 + 776TIP3 H118475 6.567 5.029 4.733 1.0354 1.3980 -0.2348 + 776TIP3 H218476 6.570 4.878 4.730 -3.2786 1.1756 0.2334 + 777TIP3 OH218477 2.842 6.470 5.812 0.1100 -0.3941 0.1779 + 777TIP3 H118478 2.926 6.514 5.795 1.0393 -2.3519 -0.5892 + 777TIP3 H218479 2.788 6.492 5.737 0.2127 0.1919 0.2675 + 778TIP3 OH218480 3.711 1.270 0.525 0.0725 0.5251 0.0102 + 778TIP3 H118481 3.770 1.208 0.569 -0.2548 0.3645 0.2303 + 778TIP3 H218482 3.623 1.241 0.550 -0.1173 0.4652 -0.7097 + 779TIP3 OH218483 3.765 4.006 5.311 -0.1731 -0.2241 0.6247 + 779TIP3 H118484 3.716 4.085 5.290 0.8200 -0.4258 -3.1950 + 779TIP3 H218485 3.720 3.936 5.263 2.6697 -0.6875 -1.6613 + 780TIP3 OH218486 5.707 2.230 1.369 -0.3106 -0.0153 0.0049 + 780TIP3 H118487 5.616 2.202 1.368 -0.5163 0.4855 1.5176 + 780TIP3 H218488 5.746 2.182 1.443 0.0119 1.5811 0.9156 + 781TIP3 OH218489 5.651 4.685 5.287 0.6316 0.2106 -0.7562 + 781TIP3 H118490 5.691 4.648 5.209 2.9389 -0.2680 0.5692 + 781TIP3 H218491 5.617 4.609 5.335 0.2192 0.3871 -0.7677 + 782TIP3 OH218492 6.662 0.765 1.132 0.0038 0.4883 -0.4113 + 782TIP3 H118493 6.663 0.836 1.068 0.0714 0.6471 -0.2335 + 782TIP3 H218494 6.713 0.695 1.090 0.0706 0.6002 -0.5196 + 783TIP3 OH218495 1.172 2.454 0.134 0.1994 -0.1826 0.1237 + 783TIP3 H118496 1.134 2.505 0.062 -2.5798 -2.0153 0.1173 + 783TIP3 H218497 1.229 2.391 0.091 -1.9011 -1.6602 -0.6777 + 784TIP3 OH218498 3.672 0.073 1.212 0.1959 -0.4129 0.0461 + 784TIP3 H118499 3.741 0.133 1.182 0.9574 -0.3192 1.8814 + 784TIP3 H218500 3.719 6.907 1.233 -0.5114 -0.9107 -0.2667 + 785TIP3 OH218501 0.981 5.311 6.096 -0.4109 0.0181 -0.0076 + 785TIP3 H118502 1.041 5.243 6.129 -0.7969 0.2746 1.2866 + 785TIP3 H218503 0.938 5.270 6.021 -0.2827 -1.0052 0.4527 + 786TIP3 OH218504 3.632 1.000 5.159 -0.7067 -0.4337 0.3145 + 786TIP3 H118505 3.623 0.949 5.079 1.0064 -0.9777 0.4334 + 786TIP3 H218506 3.589 1.083 5.140 -0.7416 -0.7299 -0.9868 + 787TIP3 OH218507 6.676 3.252 5.983 -0.6658 0.2230 0.5091 + 787TIP3 H118508 6.661 3.257 5.888 0.6840 -1.5550 0.1482 + 787TIP3 H218509 6.598 3.209 6.017 0.2573 -2.2832 -0.3301 + 788TIP3 OH218510 0.714 1.893 5.219 0.3261 -0.0214 0.4912 + 788TIP3 H118511 0.718 1.887 5.124 0.0417 0.8021 0.4203 + 788TIP3 H218512 0.788 1.950 5.242 0.1015 0.1794 0.7192 + 789TIP3 OH218513 4.482 6.064 4.691 -0.3865 -0.5745 -0.3189 + 789TIP3 H118514 4.432 6.139 4.661 0.1661 -0.1684 -0.2327 + 789TIP3 H218515 4.422 5.990 4.681 -0.0348 -0.6083 -3.1259 + 790TIP3 OH218516 2.790 0.463 5.431 -0.0490 -0.2116 0.2935 + 790TIP3 H118517 2.754 0.402 5.367 1.1694 -0.8786 0.2152 + 790TIP3 H218518 2.794 0.547 5.384 -0.8810 -0.2629 0.1096 + 791TIP3 OH218519 1.951 1.048 0.383 -0.5101 -0.1099 0.9961 + 791TIP3 H118520 2.009 0.981 0.419 -1.5017 -0.7825 1.3901 + 791TIP3 H218521 1.871 1.001 0.362 -0.9662 0.8286 0.5911 + 792TIP3 OH218522 4.287 5.656 0.732 0.0637 -0.3318 -0.5825 + 792TIP3 H118523 4.321 5.737 0.772 -2.5477 1.4009 -1.5743 + 792TIP3 H218524 4.277 5.596 0.806 2.3668 0.0749 0.1492 + 793TIP3 OH218525 4.967 1.768 1.067 0.0661 -0.7248 -0.3113 + 793TIP3 H118526 5.039 1.780 1.129 -0.7659 -0.0671 0.5594 + 793TIP3 H218527 4.898 1.725 1.118 -0.4797 -0.5730 -0.9029 + 794TIP3 OH218528 6.784 1.679 5.374 -0.3245 -0.0272 0.3230 + 794TIP3 H118529 6.805 1.701 5.283 3.8840 -0.8944 0.8390 + 794TIP3 H218530 6.764 1.585 5.372 0.4900 -0.2097 0.3335 + 795TIP3 OH218531 6.424 6.110 1.126 0.8185 -0.8345 0.0707 + 795TIP3 H118532 6.466 6.165 1.191 -1.6642 0.5479 0.6457 + 795TIP3 H218533 6.436 6.157 1.043 -0.8775 0.4473 0.4868 + 796TIP3 OH218534 2.630 5.027 1.358 -0.5298 -0.5612 -0.2331 + 796TIP3 H118535 2.648 5.000 1.448 1.7192 -0.1906 -0.5075 + 796TIP3 H218536 2.614 4.946 1.311 -3.2355 -0.6651 0.7453 + 797TIP3 OH218537 2.548 0.474 6.059 -0.4945 0.3026 0.8101 + 797TIP3 H118538 2.579 0.513 5.978 -1.1588 -0.2283 0.2887 + 797TIP3 H218539 2.462 0.513 6.074 -0.5119 0.1643 1.0896 + 798TIP3 OH218540 5.436 3.020 5.038 0.2419 0.4448 0.2114 + 798TIP3 H118541 5.403 2.967 4.965 -0.6555 -0.2094 1.0737 + 798TIP3 H218542 5.382 3.098 5.038 -1.6412 -0.7719 1.8273 + 799TIP3 OH218543 3.163 1.734 1.279 -0.6435 -0.0020 -0.6143 + 799TIP3 H118544 3.173 1.803 1.345 -1.7033 -0.4628 0.0457 + 799TIP3 H218545 3.166 1.781 1.196 -1.3825 0.8643 -0.1735 + 800TIP3 OH218546 2.941 4.137 1.204 -0.0510 -0.3593 0.4290 + 800TIP3 H118547 2.938 4.233 1.206 1.0004 -0.2388 -1.4993 + 800TIP3 H218548 2.906 4.110 1.289 -0.3988 1.7248 0.9992 + 801TIP3 OH218549 6.206 0.594 0.209 -0.0466 0.0061 0.5035 + 801TIP3 H118550 6.165 0.674 0.240 0.1115 0.4720 -0.4441 + 801TIP3 H218551 6.191 0.594 0.114 -0.2786 -1.2222 0.5177 + 802TIP3 OH218552 5.098 4.431 0.168 -0.1331 0.3461 0.2413 + 802TIP3 H118553 5.089 4.376 0.246 -0.4696 -1.4205 -0.9868 + 802TIP3 H218554 5.008 4.443 0.137 0.1516 -2.2793 -1.9964 + 803TIP3 OH218555 5.002 2.807 5.018 -0.6184 -0.1123 0.2333 + 803TIP3 H118556 5.093 2.820 5.044 -0.0555 -0.3043 -1.5621 + 803TIP3 H218557 4.987 2.713 5.030 -0.5551 -0.1052 0.3792 + 804TIP3 OH218558 4.543 1.808 4.520 0.3999 -0.1147 -0.3412 + 804TIP3 H118559 4.462 1.826 4.472 0.4487 1.4564 0.1011 + 804TIP3 H218560 4.603 1.876 4.489 0.6478 0.4998 1.4219 + 805TIP3 OH218561 1.818 5.450 6.348 -0.0811 -0.1864 -0.3351 + 805TIP3 H118562 1.874 5.381 6.384 0.1883 -0.0749 -0.5340 + 805TIP3 H218563 1.812 5.515 0.006 -0.8173 -0.6806 0.0678 + 806TIP3 OH218564 6.097 5.314 5.849 -0.6469 -0.3038 0.8342 + 806TIP3 H118565 6.077 5.364 5.769 1.3031 -0.2078 0.3724 + 806TIP3 H218566 6.129 5.230 5.817 0.5626 -0.1077 1.4971 + 807TIP3 OH218567 0.362 0.941 5.140 -0.1599 0.1525 0.6953 + 807TIP3 H118568 0.299 1.012 5.154 0.1331 1.1102 -2.2299 + 807TIP3 H218569 0.447 0.985 5.134 0.1494 -0.5493 -0.2395 + 808TIP3 OH218570 6.411 5.139 5.235 0.0621 -0.1578 -0.1878 + 808TIP3 H118571 6.352 5.123 5.161 -0.9193 -1.4191 0.8235 + 808TIP3 H218572 6.478 5.072 5.227 -1.5221 -2.0644 1.4937 + 809TIP3 OH218573 0.394 5.148 6.142 0.0767 0.4154 0.5934 + 809TIP3 H118574 0.409 5.221 6.202 2.6475 -0.8623 1.6547 + 809TIP3 H218575 0.447 5.170 6.065 0.6415 -0.1881 0.8052 + 810TIP3 OH218576 3.025 5.623 0.783 0.0710 -0.3267 -0.2807 + 810TIP3 H118577 3.023 5.692 0.850 0.1398 1.8584 -2.3773 + 810TIP3 H218578 3.115 5.626 0.749 0.1344 -1.6471 -0.2729 + 811TIP3 OH218579 2.529 6.330 6.351 0.1017 -0.6862 0.1136 + 811TIP3 H118580 2.553 6.272 6.279 1.8548 -0.3375 0.3713 + 811TIP3 H218581 2.433 6.326 6.354 0.0394 -1.3678 -1.6593 + 812TIP3 OH218582 2.845 2.793 0.898 0.4704 0.0645 0.3135 + 812TIP3 H118583 2.763 2.747 0.911 -0.0216 0.9772 0.5268 + 812TIP3 H218584 2.827 2.883 0.924 1.1944 0.5535 -0.7888 + 813TIP3 OH218585 4.174 0.357 6.145 -0.0666 0.2472 -0.1201 + 813TIP3 H118586 4.141 0.447 6.139 -0.6667 -0.0361 -1.3234 + 813TIP3 H218587 4.163 0.322 6.056 1.8105 -0.4413 -0.1329 + 814TIP3 OH218588 6.894 3.368 5.550 -0.0206 -0.0892 -0.0927 + 814TIP3 H118589 6.835 3.338 5.480 0.8017 0.6626 -1.1343 + 814TIP3 H218590 0.066 3.368 5.510 0.6169 -0.5858 1.2360 + 815TIP3 OH218591 3.438 3.886 1.261 0.4299 -0.2411 0.1117 + 815TIP3 H118592 3.385 3.809 1.282 2.2418 -1.5024 0.2497 + 815TIP3 H218593 3.386 3.960 1.294 -1.5987 -1.3165 -0.5110 + 816TIP3 OH218594 0.406 2.393 5.521 -0.4535 0.8994 0.3073 + 816TIP3 H118595 0.463 2.448 5.574 -0.2981 0.0379 1.0590 + 816TIP3 H218596 0.323 2.441 5.518 0.1405 1.9292 -0.3963 + 817TIP3 OH218597 5.382 3.709 1.641 -0.2800 -0.0755 0.4219 + 817TIP3 H118598 5.412 3.627 1.602 -0.7658 -1.3982 2.6362 + 817TIP3 H218599 5.330 3.682 1.717 -0.9870 2.2841 0.8756 + 818TIP3 OH218600 0.461 0.124 5.483 -0.4298 0.1588 0.2102 + 818TIP3 H118601 0.403 0.117 5.407 0.1520 1.5314 -0.4149 + 818TIP3 H218602 0.519 0.047 5.476 1.1003 1.3840 -2.1132 + 819TIP3 OH218603 1.944 5.287 4.247 0.3642 0.0018 0.0308 + 819TIP3 H118604 1.892 5.366 4.260 -1.2156 -0.5782 -2.2491 + 819TIP3 H218605 1.939 5.241 4.331 -2.7096 0.0741 -0.0021 + 820TIP3 OH218606 3.800 3.321 0.596 -0.0908 -0.0481 -0.0691 + 820TIP3 H118607 3.876 3.379 0.599 0.7526 -1.1458 0.4290 + 820TIP3 H218608 3.775 3.309 0.688 -1.2770 0.7968 -0.2563 + 821TIP3 OH218609 1.304 6.303 0.290 0.0508 -0.7257 -0.2752 + 821TIP3 H118610 1.374 6.298 0.225 -0.3837 -0.2608 -0.7840 + 821TIP3 H218611 1.247 6.229 0.270 0.7908 -1.5753 0.6273 + 822TIP3 OH218612 2.949 4.414 5.445 -0.5265 -0.3485 -0.3548 + 822TIP3 H118613 2.909 4.346 5.390 -2.7799 0.2186 0.4706 + 822TIP3 H218614 2.896 4.492 5.429 -0.7292 0.0531 1.9141 + 823TIP3 OH218615 5.457 6.579 5.122 0.5427 -0.2628 0.2184 + 823TIP3 H118616 5.382 6.621 5.078 0.2324 -1.0937 -0.0591 + 823TIP3 H218617 5.523 6.573 5.053 0.8423 0.3951 0.4428 + 824TIP3 OH218618 0.309 0.490 6.077 0.4977 0.3375 -0.1003 + 824TIP3 H118619 0.348 0.433 6.011 2.5812 1.5069 0.0422 + 824TIP3 H218620 0.302 0.434 6.155 4.2791 0.5517 0.6298 + 825TIP3 OH218621 4.140 1.884 1.123 0.2638 -0.1207 0.1582 + 825TIP3 H118622 4.141 1.813 1.187 -0.9233 -0.7518 -0.4855 + 825TIP3 H218623 4.047 1.896 1.102 0.2468 2.7398 1.4374 + 826TIP3 OH218624 1.924 2.335 5.557 -0.1075 0.2764 -0.4654 + 826TIP3 H118625 1.910 2.428 5.538 -1.5280 0.4205 0.9907 + 826TIP3 H218626 1.843 2.292 5.528 0.1839 -0.3659 -0.3489 + 827TIP3 OH218627 6.056 0.469 6.206 -0.0921 0.2594 0.6880 + 827TIP3 H118628 6.030 0.425 6.125 -0.4841 3.1203 -0.8742 + 827TIP3 H218629 5.975 0.511 6.237 0.3174 0.1688 1.9486 + 828TIP3 OH218630 0.010 3.030 4.520 -0.3261 0.2432 0.5818 + 828TIP3 H118631 6.893 2.940 4.515 -1.3914 0.6036 0.6824 + 828TIP3 H218632 6.862 3.075 4.575 -0.1044 1.1858 0.0863 + 829TIP3 OH218633 1.811 3.363 0.807 0.3022 -0.3786 -0.4031 + 829TIP3 H118634 1.881 3.412 0.851 -0.6386 0.0320 0.6675 + 829TIP3 H218635 1.730 3.404 0.838 -0.4235 -0.9355 -1.5244 + 830TIP3 OH218636 5.366 3.049 6.000 0.1295 0.7421 -0.3343 + 830TIP3 H118637 5.395 3.063 6.090 1.0998 -0.1607 -0.4884 + 830TIP3 H218638 5.374 2.954 5.987 -1.3937 0.6623 -0.9161 + 831TIP3 OH218639 3.689 6.695 6.160 -0.5860 -0.3842 -0.0896 + 831TIP3 H118640 3.773 6.650 6.166 -0.3049 -0.1580 -1.8924 + 831TIP3 H218641 3.705 6.782 6.197 -0.0568 -0.3779 -0.3371 + 832TIP3 OH218642 1.749 3.585 6.360 -0.2611 -0.1903 -0.5211 + 832TIP3 H118643 1.676 3.644 6.380 1.1651 1.0213 1.5323 + 832TIP3 H218644 1.792 3.626 6.285 0.1226 0.8660 0.2519 + 833TIP3 OH218645 1.267 3.486 6.396 0.4313 -0.0448 0.8088 + 833TIP3 H118646 1.335 3.546 6.363 -1.5398 2.3638 0.8686 + 833TIP3 H218647 1.280 3.485 0.078 -0.1222 1.1450 0.9187 + 834TIP3 OH218648 6.739 3.807 5.095 0.1464 0.2108 0.1388 + 834TIP3 H118649 6.779 3.884 5.054 -0.0950 0.7494 0.8971 + 834TIP3 H218650 6.698 3.760 5.023 -0.4763 1.2712 -0.2166 + 835TIP3 OH218651 2.362 2.514 0.514 0.6834 0.4524 -0.3504 + 835TIP3 H118652 2.276 2.524 0.556 1.8416 -0.5894 2.4752 + 835TIP3 H218653 2.343 2.514 0.420 -2.2509 1.4630 0.1478 + 836TIP3 OH218654 4.150 3.310 6.376 0.0440 1.3167 -0.0315 + 836TIP3 H118655 4.195 3.353 6.303 0.7262 0.9041 0.1345 + 836TIP3 H218656 4.100 3.239 6.336 0.2911 1.1897 -0.1164 + 837TIP3 OH218657 5.457 0.224 0.290 0.0346 1.0529 -0.2445 + 837TIP3 H118658 5.473 0.132 0.308 0.2749 0.7621 -1.7801 + 837TIP3 H218659 5.532 0.270 0.330 1.2100 0.3320 -1.5274 + 838TIP3 OH218660 0.362 0.106 0.099 -0.6974 0.3341 0.2014 + 838TIP3 H118661 0.333 0.015 0.090 0.7362 -0.3007 1.5081 + 838TIP3 H218662 0.327 0.133 0.184 -0.3546 0.7008 0.2278 + 839TIP3 OH218663 3.001 4.952 0.520 -0.0239 0.0925 -0.2113 + 839TIP3 H118664 3.094 4.956 0.541 -0.1459 0.5083 0.2620 + 839TIP3 H218665 2.958 4.999 0.591 -0.7138 -1.2541 0.2971 + 840TIP3 OH218666 2.810 3.129 5.276 -0.5202 -0.2642 -0.0712 + 840TIP3 H118667 2.905 3.143 5.279 -0.2341 -1.8964 -0.6669 + 840TIP3 H218668 2.795 3.087 5.192 -1.8479 0.3418 -0.1557 + 841TIP3 OH218669 6.052 5.565 4.305 0.6358 0.3637 0.5804 + 841TIP3 H118670 6.060 5.520 4.389 -1.5397 -1.5923 -0.1330 + 841TIP3 H218671 5.958 5.560 4.285 1.2095 -0.1810 -2.4138 + 842TIP3 OH218672 2.932 4.616 4.766 -0.2743 0.2179 0.3288 + 842TIP3 H118673 2.901 4.690 4.714 -0.2076 0.6434 0.8932 + 842TIP3 H218674 2.994 4.654 4.829 1.0838 -0.5448 -0.4805 + 843TIP3 OH218675 2.449 6.845 0.280 -0.5685 0.5110 0.7312 + 843TIP3 H118676 2.520 6.797 0.237 -0.4749 0.5667 0.8221 + 843TIP3 H218677 2.412 6.900 0.211 -1.0586 -0.1181 0.4775 + 844TIP3 OH218678 1.503 1.757 5.996 0.4012 -0.5259 0.1030 + 844TIP3 H118679 1.553 1.819 5.944 0.9960 -0.2639 0.9613 + 844TIP3 H218680 1.568 1.698 6.033 0.1279 -0.0053 1.4782 + 845TIP3 OH218681 0.635 0.094 6.093 0.3446 0.0929 0.2641 + 845TIP3 H118682 0.552 0.067 6.053 0.6582 -0.2977 -0.1357 + 845TIP3 H218683 0.632 0.059 6.181 0.5491 -0.8611 -0.1038 + 846TIP3 OH218684 3.024 1.598 6.073 0.1075 0.4176 -0.0508 + 846TIP3 H118685 3.010 1.686 6.038 -3.1400 0.7991 1.8151 + 846TIP3 H218686 2.997 1.539 6.002 1.8107 0.8585 -1.1223 + 847TIP3 OH218687 3.716 5.135 5.864 0.2629 0.1027 0.7961 + 847TIP3 H118688 3.641 5.098 5.819 1.6610 -0.6509 -1.0297 + 847TIP3 H218689 3.705 5.230 5.856 0.3889 -0.0122 -1.0273 + 848TIP3 OH218690 0.121 5.738 1.223 -0.0322 -0.4169 0.4722 + 848TIP3 H118691 0.190 5.800 1.247 -1.9248 2.1098 -0.0989 + 848TIP3 H218692 0.147 5.705 1.137 0.2026 1.0119 -0.0411 + 849TIP3 OH218693 2.351 5.089 0.256 -0.3413 0.2944 -0.2678 + 849TIP3 H118694 2.416 5.023 0.233 -0.8541 -0.4846 0.4733 + 849TIP3 H218695 2.402 5.167 0.279 0.2900 -0.0454 -0.5097 + 850TIP3 OH218696 3.619 6.580 1.070 0.1721 -0.3753 0.0655 + 850TIP3 H118697 3.622 6.497 1.022 0.4478 0.0368 -0.6510 + 850TIP3 H218698 3.560 6.564 1.143 -1.5877 -0.5430 -1.3416 + 851TIP3 OH218699 4.057 2.429 1.125 0.0558 0.0131 0.0657 + 851TIP3 H118700 3.963 2.439 1.109 0.2403 -0.1841 -1.2945 + 851TIP3 H218701 4.070 2.335 1.132 -0.0268 0.0861 1.6660 + 852TIP3 OH218702 1.613 4.257 6.328 -0.1988 0.3943 -0.2790 + 852TIP3 H118703 1.691 4.222 6.371 -1.1625 0.4094 1.5697 + 852TIP3 H218704 1.623 4.232 6.236 0.8000 -1.7198 0.3480 + 853TIP3 OH218705 0.865 1.200 4.962 0.7237 0.3595 -0.0677 + 853TIP3 H118706 0.866 1.278 4.906 0.1365 -0.1035 -0.7466 + 853TIP3 H218707 0.836 1.232 5.048 1.4234 1.0446 -0.0746 + 854TIP3 OH218708 0.567 3.840 0.136 -0.5153 -0.0696 -0.2419 + 854TIP3 H118709 0.608 3.830 0.050 0.5900 -1.0833 0.3709 + 854TIP3 H218710 0.510 3.917 0.127 1.6884 1.5527 -1.0638 + 855TIP3 OH218711 1.215 2.164 0.612 0.1286 -0.3192 -0.1777 + 855TIP3 H118712 1.272 2.092 0.640 -0.7903 -1.6944 -1.6472 + 855TIP3 H218713 1.135 2.121 0.582 -1.8270 1.5522 1.9778 + 856TIP3 OH218714 3.035 0.074 5.852 -0.5510 0.0213 -0.0832 + 856TIP3 H118715 3.118 0.079 5.804 -0.3231 -1.0729 0.1705 + 856TIP3 H218716 2.971 0.048 5.785 -0.2860 -1.2143 0.1116 + 857TIP3 OH218717 3.099 2.444 1.099 0.4368 0.1057 0.2074 + 857TIP3 H118718 3.144 2.410 1.177 1.2395 0.9277 0.1209 + 857TIP3 H218719 3.048 2.370 1.067 0.1595 -0.2731 1.4636 + 858TIP3 OH218720 6.699 3.135 4.655 -0.7352 -0.3911 -0.2604 + 858TIP3 H118721 6.634 3.071 4.626 -1.7088 0.9047 -1.0905 + 858TIP3 H218722 6.659 3.220 4.635 0.4014 0.4906 1.0222 + 859TIP3 OH218723 6.595 1.124 6.170 -0.1781 -0.2770 0.0989 + 859TIP3 H118724 6.509 1.168 6.169 0.1977 0.4914 -1.2537 + 859TIP3 H218725 6.657 1.193 6.193 0.1207 -0.7765 0.8284 + 860TIP3 OH218726 3.082 0.932 6.070 -0.0022 0.2978 -0.0368 + 860TIP3 H118727 3.076 0.941 6.165 -0.1311 -0.7590 0.0676 + 860TIP3 H218728 3.117 1.016 6.040 -0.0370 0.6694 0.9336 + 861TIP3 OH218729 6.190 2.823 5.359 -0.4780 0.1136 -0.1562 + 861TIP3 H118730 6.243 2.825 5.279 0.3019 -1.2357 0.2870 + 861TIP3 H218731 6.218 2.900 5.408 0.4351 -0.0937 -0.3354 + 862TIP3 OH218732 1.907 1.336 5.277 -0.2760 -0.3698 0.7943 + 862TIP3 H118733 1.904 1.285 5.196 -0.1731 -0.4905 0.8662 + 862TIP3 H218734 1.909 1.427 5.248 1.9697 -0.4264 0.5775 + 863TIP3 OH218735 4.245 2.136 0.134 -0.3446 -0.2688 0.2545 + 863TIP3 H118736 4.159 2.093 0.142 -1.1127 1.3886 1.4671 + 863TIP3 H218737 4.253 2.156 0.040 0.1251 -3.0943 -0.3936 + 864TIP3 OH218738 5.408 6.177 5.704 -0.1671 0.4577 0.3258 + 864TIP3 H118739 5.483 6.159 5.648 -0.4699 -0.2410 0.1378 + 864TIP3 H218740 5.332 6.173 5.645 -0.3026 1.9231 0.3534 + 865TIP3 OH218741 3.872 4.386 1.172 0.2110 0.3669 0.5117 + 865TIP3 H118742 3.810 4.456 1.195 0.2077 0.3601 0.5232 + 865TIP3 H218743 3.819 4.307 1.167 -0.1908 0.7066 -1.6451 + 866TIP3 OH218744 0.965 2.153 5.656 0.1016 -0.0285 0.2405 + 866TIP3 H118745 0.907 2.139 5.581 1.4100 0.5086 -0.9222 + 866TIP3 H218746 0.927 2.229 5.701 -0.9790 -0.6614 0.4313 + 867TIP3 OH218747 4.358 3.808 5.790 -0.3017 -0.1153 -0.5675 + 867TIP3 H118748 4.274 3.824 5.747 -1.0563 0.1567 0.9383 + 867TIP3 H218749 4.378 3.890 5.835 0.4477 -0.3962 -0.3752 + 868TIP3 OH218750 3.241 3.967 5.705 -0.3056 -0.1431 -0.4163 + 868TIP3 H118751 3.210 4.011 5.784 1.5377 0.1691 0.1921 + 868TIP3 H218752 3.176 3.988 5.638 -2.0103 -0.5718 1.0430 + 869TIP3 OH218753 0.452 6.589 6.294 -0.1116 0.0294 0.1414 + 869TIP3 H118754 0.466 6.629 6.208 -0.1211 0.5651 0.3835 + 869TIP3 H218755 0.439 6.496 6.275 -1.1733 0.2893 -0.5485 + 870TIP3 OH218756 0.751 0.231 5.856 -0.2616 -0.2493 0.0446 + 870TIP3 H118757 0.678 0.190 5.811 1.1428 -2.0826 -0.7220 + 870TIP3 H218758 0.764 0.177 5.935 1.3820 -1.1550 -0.7857 + 871TIP3 OH218759 1.476 2.076 5.544 -0.8441 0.5180 -0.4861 + 871TIP3 H118760 1.410 2.082 5.612 -0.3282 -0.0381 0.0658 + 871TIP3 H218761 1.512 1.988 5.552 0.3437 0.9920 -0.4204 + 872TIP3 OH218762 5.001 4.970 5.532 -0.3583 0.2678 -0.6021 + 872TIP3 H118763 4.980 5.059 5.560 -0.7678 0.1258 -0.4511 + 872TIP3 H218764 5.048 4.981 5.449 -1.6858 0.5656 -1.3421 + 873TIP3 OH218765 1.311 1.873 0.980 0.0146 -0.0940 0.7543 + 873TIP3 H118766 1.308 1.813 1.055 1.5328 -0.1110 0.8390 + 873TIP3 H218767 1.277 1.955 1.013 0.8282 -0.0558 1.5240 + 874TIP3 OH218768 2.126 3.878 4.539 0.0779 -0.1801 -0.1083 + 874TIP3 H118769 2.150 3.810 4.601 -2.6006 -0.2672 0.9838 + 874TIP3 H218770 2.082 3.832 4.468 -1.1619 0.2934 0.3168 + 875TIP3 OH218771 4.322 1.907 6.303 0.3485 0.3210 0.2067 + 875TIP3 H118772 4.360 1.859 6.229 2.4542 1.1788 0.6565 + 875TIP3 H218773 4.238 1.940 6.271 0.3719 -0.8761 -1.1694 + 876TIP3 OH218774 6.623 4.147 5.358 0.5270 -0.0057 -0.1430 + 876TIP3 H118775 6.530 4.128 5.352 0.2943 0.3410 1.7466 + 876TIP3 H218776 6.631 4.236 5.324 0.5246 -0.7473 -2.2220 + 877TIP3 OH218777 2.845 5.969 0.759 0.2342 -0.0825 -0.5075 + 877TIP3 H118778 2.869 6.023 0.834 -1.0838 -0.5701 0.2965 + 877TIP3 H218779 2.750 5.978 0.752 -0.2065 -3.0054 0.2664 + 878TIP3 OH218780 4.708 1.162 4.706 -0.4252 0.7457 -0.1529 + 878TIP3 H118781 4.789 1.212 4.716 -0.2086 0.4537 -0.4186 + 878TIP3 H218782 4.701 1.146 4.612 1.1825 -2.4400 0.1522 + 879TIP3 OH218783 5.682 5.273 5.913 -0.2786 -0.3656 0.0865 + 879TIP3 H118784 5.668 5.364 5.886 0.6580 -0.4145 -0.5886 + 879TIP3 H218785 5.727 5.281 5.998 0.3716 -0.1872 -0.2672 + 880TIP3 OH218786 4.897 1.315 1.460 0.1391 -0.1022 -0.0755 + 880TIP3 H118787 4.952 1.363 1.399 -0.8513 0.0006 -0.9073 + 880TIP3 H218788 4.954 1.246 1.494 0.5840 -0.4645 -1.4928 + 881TIP3 OH218789 6.397 4.993 0.196 0.5091 -0.0156 -0.0509 + 881TIP3 H118790 6.341 4.917 0.182 0.7503 -0.3464 0.7474 + 881TIP3 H218791 6.423 4.988 0.288 1.2260 0.5563 -0.2124 + 882TIP3 OH218792 4.077 2.165 1.133 0.3814 -0.6964 0.4087 + 882TIP3 H118793 4.132 2.089 1.113 0.7456 -0.4404 0.4232 + 882TIP3 H218794 4.038 2.145 1.218 -1.6880 -2.0830 -0.7829 + 883TIP3 OH218795 3.048 3.019 5.798 -0.4936 -0.5136 -0.6111 + 883TIP3 H118796 3.044 2.995 5.706 0.5447 1.0767 -1.0971 + 883TIP3 H218797 2.976 3.081 5.810 -0.7328 -0.8441 -0.2878 + 884TIP3 OH218798 3.778 1.092 0.943 0.5718 -0.2370 -0.0941 + 884TIP3 H118799 3.832 1.078 1.021 1.1560 -1.4762 -0.6886 + 884TIP3 H218800 3.841 1.095 0.871 0.0838 1.4488 -0.4814 + 885TIP3 OH218801 6.635 5.828 5.581 0.4460 0.3195 0.1593 + 885TIP3 H118802 6.552 5.803 5.540 1.0017 -1.0213 -0.2149 + 885TIP3 H218803 6.699 5.823 5.510 0.7782 1.9609 0.2903 + 886TIP3 OH218804 0.271 5.595 5.348 0.3304 -0.6178 -0.1413 + 886TIP3 H118805 0.341 5.560 5.403 0.3229 -0.6245 -0.1361 + 886TIP3 H218806 0.229 5.518 5.310 -0.5930 -0.6907 0.9819 + 887TIP3 OH218807 0.712 3.428 0.482 0.4137 0.0649 -0.3901 + 887TIP3 H118808 0.791 3.481 0.468 0.8462 0.2019 2.0565 + 887TIP3 H218809 0.642 3.492 0.497 0.5658 -0.0016 0.7456 + 888TIP3 OH218810 1.674 1.723 5.314 0.0459 0.2366 -0.3905 + 888TIP3 H118811 1.585 1.706 5.284 0.8247 -1.0347 -2.1068 + 888TIP3 H218812 1.729 1.667 5.260 1.8814 0.7567 0.8517 + 889TIP3 OH218813 0.699 5.223 4.337 0.7597 -0.1469 -0.3798 + 889TIP3 H118814 0.670 5.164 4.405 0.5692 0.8313 0.4151 + 889TIP3 H218815 0.794 5.220 4.341 0.7490 -0.3292 -0.2783 + 890TIP3 OH218816 5.285 3.111 0.541 0.7016 -0.3139 0.0506 + 890TIP3 H118817 5.264 3.025 0.579 0.2480 0.0428 0.6263 + 890TIP3 H218818 5.338 3.154 0.609 0.5347 0.0366 -0.0394 + 891TIP3 OH218819 6.233 4.164 5.557 0.1214 0.2541 -0.0396 + 891TIP3 H118820 6.227 4.069 5.559 -1.6511 0.3551 0.4659 + 891TIP3 H218821 6.144 4.194 5.538 0.3735 1.8462 1.1197 + 892TIP3 OH218822 3.362 6.235 5.295 -0.0190 0.0494 0.7663 + 892TIP3 H118823 3.274 6.223 5.331 -1.4724 -0.4534 -2.5546 + 892TIP3 H218824 3.381 6.152 5.249 2.2074 0.1541 1.3732 + 893TIP3 OH218825 3.064 4.022 0.001 -0.3765 -0.0888 -0.4508 + 893TIP3 H118826 3.055 4.042 0.094 2.3459 0.4282 -0.1935 + 893TIP3 H218827 3.033 3.932 6.403 -0.0345 -0.4018 1.1145 + 894TIP3 OH218828 2.803 0.079 6.380 -0.4241 0.5937 -0.0339 + 894TIP3 H118829 2.731 0.124 6.335 0.1788 1.7090 0.0893 + 894TIP3 H218830 2.882 0.116 6.341 0.1405 -1.8259 -1.4027 + 895TIP3 OH218831 4.496 6.137 5.608 -0.3195 -0.4222 -0.0848 + 895TIP3 H118832 4.528 6.048 5.598 0.9533 0.1110 -1.0805 + 895TIP3 H218833 4.465 6.162 5.521 -0.6196 0.1134 0.1698 + 896TIP3 OH218834 1.456 5.917 5.906 0.7286 0.1212 -0.3687 + 896TIP3 H118835 1.522 5.925 5.975 0.8424 1.8593 -0.6384 + 896TIP3 H218836 1.456 5.824 5.883 1.0268 -0.4229 1.6312 + 897TIP3 OH218837 1.739 6.176 5.260 -0.1789 -0.1413 0.1102 + 897TIP3 H118838 1.703 6.243 5.202 0.8164 -0.1105 -0.4864 + 897TIP3 H218839 1.762 6.103 5.202 0.6395 -0.1935 0.4815 + 898TIP3 OH218840 6.216 5.760 5.784 0.6765 0.3619 -0.0281 + 898TIP3 H118841 6.246 5.845 5.818 0.5035 -0.0483 1.1821 + 898TIP3 H218842 6.142 5.783 5.727 1.2982 1.1071 -0.5655 + 899TIP3 OH218843 6.546 1.667 0.883 0.3311 -0.1572 -0.2873 + 899TIP3 H118844 6.591 1.675 0.967 -0.7946 0.2336 0.3059 + 899TIP3 H218845 6.601 1.607 0.832 0.5198 -1.2399 1.0999 + 900TIP3 OH218846 5.026 1.515 0.276 -0.1033 0.4530 -0.1798 + 900TIP3 H118847 5.014 1.581 0.207 1.9375 -0.1827 -1.2488 + 900TIP3 H218848 5.098 1.549 0.329 -0.3098 -0.0350 0.4209 + 901TIP3 OH218849 5.303 0.052 1.849 -0.1520 -0.4121 -0.2853 + 901TIP3 H118850 5.223 0.082 1.807 0.2207 0.9368 -0.0639 + 901TIP3 H218851 5.279 0.040 1.941 0.1688 1.1136 0.0135 + 902TIP3 OH218852 1.959 2.755 1.736 0.0498 -0.4724 0.9888 + 902TIP3 H118853 2.040 2.717 1.771 0.4340 -1.3221 -0.6985 + 902TIP3 H218854 1.892 2.691 1.758 0.2427 -0.8749 0.4286 + 903TIP3 OH218855 2.927 5.266 5.735 0.4462 0.2996 0.0145 + 903TIP3 H118856 2.916 5.220 5.651 0.0379 1.5217 -0.6297 + 903TIP3 H218857 2.892 5.354 5.718 0.3880 0.5675 1.4680 + 904TIP3 OH218858 3.832 6.061 0.233 0.3043 -0.1674 -0.1974 + 904TIP3 H118859 3.779 6.049 0.154 -0.1874 2.2230 -0.3119 + 904TIP3 H218860 3.918 6.026 0.210 0.2438 0.7098 -1.8938 + 905TIP3 OH218861 0.116 0.756 0.680 0.2307 0.5781 -0.2200 + 905TIP3 H118862 0.069 0.779 0.600 -1.7214 -1.8329 0.1073 + 905TIP3 H218863 0.073 0.807 0.749 -1.5916 -1.1269 -0.0220 + 906TIP3 OH218864 3.218 5.739 4.947 0.2771 0.2689 0.5609 + 906TIP3 H118865 3.165 5.694 4.880 0.3420 -0.4440 0.9771 + 906TIP3 H218866 3.205 5.832 4.929 0.0047 0.0926 -0.2222 + 907TIP3 OH218867 4.949 4.041 5.359 0.2654 0.1735 0.5562 + 907TIP3 H118868 4.911 3.965 5.315 -0.9287 1.5727 -0.9059 + 907TIP3 H218869 4.877 4.079 5.409 0.7770 0.5337 1.0326 + 908TIP3 OH218870 1.078 1.608 6.250 0.0099 0.9857 0.2453 + 908TIP3 H118871 1.102 1.588 6.159 -0.7886 2.0002 -0.2204 + 908TIP3 H218872 0.982 1.612 6.248 0.0311 2.2773 0.8386 + 909TIP3 OH218873 2.213 2.819 5.252 -0.0408 -0.3053 -0.5921 + 909TIP3 H118874 2.159 2.741 5.259 0.4480 -1.0490 -3.6378 + 909TIP3 H218875 2.155 2.884 5.212 0.3253 -0.0133 -0.6534 + 910TIP3 OH218876 0.601 2.354 0.066 -0.7872 0.6481 -0.3224 + 910TIP3 H118877 0.518 2.380 0.107 -0.1238 1.3366 0.6135 + 910TIP3 H218878 0.641 2.437 0.039 0.8842 0.5811 1.7722 + 911TIP3 OH218879 5.314 3.912 5.191 -0.1299 0.9204 0.7941 + 911TIP3 H118880 5.299 3.827 5.233 1.0465 0.3222 0.0470 + 911TIP3 H218881 5.238 3.923 5.134 -0.2492 0.3171 0.8230 + 912TIP3 OH218882 0.887 6.740 5.554 0.1727 -0.1274 0.2192 + 912TIP3 H118883 0.906 6.662 5.501 0.0991 0.1447 -0.2089 + 912TIP3 H218884 0.969 6.759 5.600 0.5377 0.2283 -0.5629 + 913TIP3 OH218885 5.554 6.421 5.578 -0.3258 -0.2502 0.0746 + 913TIP3 H118886 5.569 6.492 5.515 2.8578 -0.5014 0.4052 + 913TIP3 H218887 5.471 6.381 5.550 -0.6954 1.7290 -1.8950 + 914TIP3 OH218888 6.806 6.434 5.587 -0.1175 -0.1305 0.0911 + 914TIP3 H118889 6.884 6.488 5.575 -0.5809 0.3391 -0.9354 + 914TIP3 H218890 6.826 6.379 5.663 1.0877 0.1898 0.0227 + 915TIP3 OH218891 2.511 1.382 5.924 -0.1376 -0.2622 0.1921 + 915TIP3 H118892 2.603 1.391 5.898 0.2337 1.0236 1.7752 + 915TIP3 H218893 2.465 1.446 5.869 -0.0898 -0.8216 -0.5176 + 916TIP3 OH218894 4.427 4.242 5.575 0.8733 -0.0627 -0.1411 + 916TIP3 H118895 4.513 4.283 5.568 1.3758 -1.1679 -0.7547 + 916TIP3 H218896 4.414 4.199 5.491 0.3864 -1.1529 0.4644 + 917TIP3 OH218897 1.582 1.190 6.285 0.3850 0.0013 -0.3393 + 917TIP3 H118898 1.587 1.286 6.285 -3.0067 0.4267 3.0316 + 917TIP3 H218899 1.626 1.164 6.366 0.1468 -1.1808 -0.5732 + 918TIP3 OH218900 3.546 1.086 0.779 0.4348 -0.0201 0.4666 + 918TIP3 H118901 3.490 1.096 0.856 0.7239 -1.7779 0.9388 + 918TIP3 H218902 3.635 1.097 0.813 0.6988 -2.5232 0.8088 + 919TIP3 OH218903 1.149 6.472 5.914 0.6585 0.0157 0.4483 + 919TIP3 H118904 1.099 6.420 5.851 1.9452 0.9299 -1.4104 + 919TIP3 H218905 1.151 6.418 5.993 0.2360 -1.8635 -0.7560 + 920TIP3 OH218906 2.345 4.841 5.524 -1.0286 0.2698 -0.0698 + 920TIP3 H118907 2.388 4.819 5.441 -0.6422 1.3996 -0.1857 + 920TIP3 H218908 2.296 4.921 5.505 -1.9030 -0.1111 0.4899 + 921TIP3 OH218909 6.757 2.155 1.179 -0.3230 -0.1943 0.3114 + 921TIP3 H118910 6.716 2.098 1.114 1.9539 -1.2594 -0.2838 + 921TIP3 H218911 6.785 2.232 1.130 1.5756 -1.0851 -0.1228 + 922TIP3 OH218912 4.498 4.418 5.000 -0.4403 -0.0155 -0.4888 + 922TIP3 H118913 4.506 4.425 4.904 -1.7402 1.2954 -0.5440 + 922TIP3 H218914 4.435 4.347 5.013 -0.4339 -0.0449 -0.6076 + 923TIP3 OH218915 2.619 3.289 5.596 0.4767 0.1746 0.0482 + 923TIP3 H118916 2.604 3.342 5.518 -0.4450 1.3275 0.9672 + 923TIP3 H218917 2.619 3.199 5.565 -1.4358 0.5054 -1.0688 + 924TIP3 OH218918 4.646 3.472 5.486 0.3504 0.0424 0.5605 + 924TIP3 H118919 4.599 3.450 5.406 1.6014 -0.1064 -0.1672 + 924TIP3 H218920 4.633 3.567 5.496 0.4322 0.1207 -0.0026 + 925TIP3 OH218921 0.883 2.656 0.307 -0.5717 0.4059 0.2916 + 925TIP3 H118922 0.872 2.717 0.234 2.1573 -0.2851 -0.8331 + 925TIP3 H218923 0.813 2.679 0.368 -2.6780 1.3491 -2.2698 + 926TIP3 OH218924 0.141 3.216 1.093 -0.0895 -0.5379 -0.0363 + 926TIP3 H118925 0.071 3.279 1.111 -0.5043 -0.7664 -0.7957 + 926TIP3 H218926 0.168 3.184 1.179 -0.9235 -0.4471 0.2626 + 927TIP3 OH218927 6.230 2.023 4.840 0.1886 -0.1718 -0.1249 + 927TIP3 H118928 6.227 1.954 4.774 -0.3307 0.7699 -1.1228 + 927TIP3 H218929 6.304 2.078 4.815 0.0143 0.1717 0.0959 + 928TIP3 OH218930 1.722 5.471 0.666 -0.1512 0.3661 0.1230 + 928TIP3 H118931 1.769 5.390 0.684 -0.2509 0.5763 1.4133 + 928TIP3 H218932 1.768 5.538 0.717 -0.8336 0.8874 0.0812 + 929TIP3 OH218933 4.757 1.524 4.679 1.1678 -0.3779 0.1016 + 929TIP3 H118934 4.774 1.618 4.673 1.5194 -0.4732 -0.4994 + 929TIP3 H218935 4.666 1.519 4.710 1.7549 0.1307 2.0038 + 930TIP3 OH218936 2.002 4.760 5.246 -0.4404 -0.3925 0.6232 + 930TIP3 H118937 2.067 4.732 5.182 -1.0415 0.3832 -0.3518 + 930TIP3 H218938 2.024 4.851 5.265 -1.2074 -0.1314 0.3090 + 931TIP3 OH218939 5.795 3.488 4.946 0.2075 0.2921 -0.1253 + 931TIP3 H118940 5.723 3.475 5.008 -0.9690 0.1777 -1.4683 + 931TIP3 H218941 5.857 3.542 4.994 -1.5061 1.7788 0.5513 + 932TIP3 OH218942 3.603 5.106 0.277 0.6789 -0.0074 0.7401 + 932TIP3 H118943 3.532 5.157 0.317 0.9980 0.4169 0.7694 + 932TIP3 H218944 3.677 5.166 0.274 0.9087 -0.3111 0.2939 + 933TIP3 OH218945 4.319 3.092 1.590 0.1462 -0.2494 0.1829 + 933TIP3 H118946 4.224 3.097 1.604 0.1321 0.8520 -0.1984 + 933TIP3 H218947 4.352 3.176 1.621 0.6147 0.6253 -2.4661 + 934TIP3 OH218948 1.615 2.257 1.253 -0.2265 -0.3231 -0.3729 + 934TIP3 H118949 1.661 2.307 1.320 -0.7933 0.6270 -0.6825 + 934TIP3 H218950 1.653 2.169 1.259 1.0081 0.2154 -0.0445 + 935TIP3 OH218951 6.427 6.736 5.492 0.1884 -0.0171 -0.0880 + 935TIP3 H118952 6.446 6.675 5.420 2.8911 3.2708 -2.5139 + 935TIP3 H218953 6.339 6.768 5.473 1.2826 1.7326 -2.9895 + 936TIP3 OH218954 4.395 3.588 6.208 0.1419 0.5481 -0.8633 + 936TIP3 H118955 4.309 3.547 6.201 0.6144 -0.3737 -1.4019 + 936TIP3 H218956 4.444 3.531 6.268 0.3581 1.1123 -0.4932 + 937TIP3 OH218957 1.170 1.818 0.690 0.2704 -0.2751 0.4697 + 937TIP3 H118958 1.075 1.827 0.699 0.3107 -0.1096 0.7621 + 937TIP3 H218959 1.202 1.823 0.780 0.4184 -1.9614 0.5486 + 938TIP3 OH218960 0.830 5.915 5.904 -0.4651 0.5383 0.0244 + 938TIP3 H118961 0.922 5.893 5.890 -1.0050 -0.4607 -2.4338 + 938TIP3 H218962 0.820 6.002 5.865 -0.7501 0.2520 -0.5455 + 939TIP3 OH218963 1.508 0.719 0.580 0.1191 0.0349 -0.2379 + 939TIP3 H118964 1.415 0.711 0.560 0.3186 -0.6502 -0.9676 + 939TIP3 H218965 1.549 0.735 0.495 0.7226 -0.2643 -0.0098 + 940TIP3 OH218966 6.231 2.183 6.144 -0.1468 0.3967 0.0199 + 940TIP3 H118967 6.151 2.230 6.120 0.1176 1.1552 0.5827 + 940TIP3 H218968 6.268 2.234 6.217 -0.4393 -1.2794 1.4208 + 941TIP3 OH218969 6.501 5.426 4.839 -0.2406 -0.4145 0.2837 + 941TIP3 H118970 6.475 5.349 4.787 0.4527 -1.1588 1.0118 + 941TIP3 H218971 6.507 5.497 4.775 -0.0786 -1.1630 -0.5555 + 942TIP3 OH218972 4.831 1.082 0.152 0.0140 0.1936 0.3790 + 942TIP3 H118973 4.796 1.170 0.144 0.8002 0.5477 0.7710 + 942TIP3 H218974 4.840 1.051 0.062 -2.1436 -0.2737 0.2492 + 943TIP3 OH218975 5.566 5.217 0.672 -0.5092 0.2529 -0.3397 + 943TIP3 H118976 5.476 5.245 0.688 0.0802 1.3879 1.2416 + 943TIP3 H218977 5.576 5.136 0.720 -0.1919 1.0745 1.0311 + 944TIP3 OH218978 5.687 4.192 6.284 -0.6137 -0.7113 -0.0807 + 944TIP3 H118979 5.598 4.174 6.252 -0.2093 -1.7467 -0.6701 + 944TIP3 H218980 5.739 4.201 6.204 -0.0107 -1.0588 0.2691 + 945TIP3 OH218981 1.704 5.041 5.087 0.0432 -0.0264 0.7020 + 945TIP3 H118982 1.757 5.061 5.010 0.2693 -0.1737 0.8167 + 945TIP3 H218983 1.732 5.104 5.153 -0.2614 0.2007 0.6162 + 946TIP3 OH218984 0.324 6.335 5.677 -0.3599 -0.1860 0.0658 + 946TIP3 H118985 0.358 6.349 5.765 0.1198 -1.1449 0.0454 + 946TIP3 H218986 0.368 6.255 5.646 2.3157 1.9986 -2.4426 + 947TIP3 OH218987 0.133 6.674 0.141 0.7279 -0.9976 0.3267 + 947TIP3 H118988 0.120 6.583 0.112 -0.0867 -1.0357 0.7786 + 947TIP3 H218989 0.224 6.693 0.118 0.1306 -0.9753 -2.3555 + 948TIP3 OH218990 3.857 2.783 5.594 -0.7231 -0.1074 -0.1713 + 948TIP3 H118991 3.786 2.720 5.583 -1.8545 1.2373 -0.8963 + 948TIP3 H218992 3.891 2.796 5.505 0.2882 -0.5542 0.1341 + 949TIP3 OH218993 1.582 1.898 5.057 -0.3614 -0.5792 -0.5668 + 949TIP3 H118994 1.488 1.913 5.061 -0.4639 -0.8385 -1.7268 + 949TIP3 H218995 1.612 1.906 5.148 -1.1615 1.6612 -0.4388 + 950TIP3 OH218996 4.508 0.402 5.296 -0.3330 0.0638 -0.1821 + 950TIP3 H118997 4.589 0.452 5.306 0.5861 -1.0937 -1.4791 + 950TIP3 H218998 4.530 0.314 5.329 -0.7888 -0.4931 -1.3273 + 951TIP3 OH218999 3.615 1.735 6.024 -0.0209 -0.8288 0.0558 + 951TIP3 H119000 3.635 1.751 6.117 -1.7366 -0.7014 0.4338 + 951TIP3 H219001 3.632 1.641 6.013 0.6583 -0.7517 0.3615 + 952TIP3 OH219002 3.174 6.519 5.408 0.4945 0.0867 -0.6072 + 952TIP3 H119003 3.156 6.610 5.430 0.9953 -0.2768 1.5320 + 952TIP3 H219004 3.254 6.522 5.355 1.6362 0.8031 1.0768 + 953TIP3 OH219005 1.103 2.771 5.203 0.1699 -0.3564 -0.3975 + 953TIP3 H119006 1.163 2.809 5.139 -1.1443 0.3656 -1.2467 + 953TIP3 H219007 1.016 2.785 5.166 -0.7704 1.2360 2.1001 + 954TIP3 OH219008 3.121 3.396 0.390 0.6586 0.2143 -0.0425 + 954TIP3 H119009 3.205 3.415 0.433 0.8579 0.6125 -0.6035 + 954TIP3 H219010 3.064 3.367 0.462 0.9013 1.1296 0.5418 + 955TIP3 OH219011 5.751 5.678 5.992 0.4107 -0.3361 -0.1959 + 955TIP3 H119012 5.823 5.657 5.933 -0.5212 -1.5819 -0.9573 + 955TIP3 H219013 5.741 5.773 5.985 4.4893 0.6159 3.0041 + 956TIP3 OH219014 5.443 5.602 4.755 0.6147 0.1618 -0.3704 + 956TIP3 H119015 5.503 5.531 4.731 1.1117 0.9752 -1.6594 + 956TIP3 H219016 5.423 5.645 4.672 -0.8056 0.6645 0.2015 + 957TIP3 OH219017 0.279 4.693 1.034 0.4290 -0.0798 -0.0321 + 957TIP3 H119018 0.249 4.766 1.088 1.9768 2.1505 -1.9962 + 957TIP3 H219019 0.367 4.674 1.068 1.7933 1.9451 -2.1431 + 958TIP3 OH219020 3.345 0.777 0.430 0.5946 0.1364 -0.3517 + 958TIP3 H119021 3.310 0.704 0.482 1.5878 -1.2889 -1.5893 + 958TIP3 H219022 3.433 0.792 0.465 0.6272 0.3229 -0.5096 + 959TIP3 OH219023 0.070 6.390 5.287 0.4171 -0.4935 -0.8954 + 959TIP3 H119024 0.149 6.352 5.249 0.1365 -1.2659 -0.7138 + 959TIP3 H219025 0.093 6.405 5.379 0.5077 -0.2751 -0.9530 + 960TIP3 OH219026 4.477 6.456 0.170 -0.6366 0.6198 -0.0375 + 960TIP3 H119027 4.460 6.364 0.191 -1.3626 0.3887 -1.4985 + 960TIP3 H219028 4.392 6.498 0.174 -0.4015 1.0944 0.0131 + 961TIP3 OH219029 1.450 4.953 5.079 -0.4489 0.0521 0.1554 + 961TIP3 H119030 1.540 4.978 5.097 -0.1595 -1.1171 0.3914 + 961TIP3 H219031 1.453 4.911 4.993 -0.7973 0.1554 0.0892 + 962TIP3 OH219032 1.629 1.161 0.299 -0.0521 0.2684 0.8210 + 962TIP3 H119033 1.680 1.160 0.218 -0.0408 -0.1585 0.8310 + 962TIP3 H219034 1.627 1.069 0.327 -0.6905 0.3022 0.8996 + 963TIP3 OH219035 3.274 1.632 6.163 0.1815 0.2811 0.2778 + 963TIP3 H119036 3.184 1.633 6.129 0.4125 -2.7833 -0.6822 + 963TIP3 H219037 3.328 1.649 6.087 0.4887 0.3260 0.5058 + 964TIP3 OH219038 4.799 3.018 1.256 -0.0970 0.3359 0.3030 + 964TIP3 H119039 4.863 2.962 1.300 0.9377 1.4817 0.3052 + 964TIP3 H219040 4.731 3.032 1.322 -1.7913 -3.0276 -0.5247 + 965TIP3 OH219041 5.328 3.443 6.260 0.2025 -0.2464 0.2240 + 965TIP3 H119042 5.284 3.419 6.342 0.3454 -0.4939 0.2296 + 965TIP3 H219043 5.288 3.526 6.235 0.8123 0.3137 1.0446 + 966TIP3 OH219044 0.326 5.011 5.042 -0.1347 0.1149 0.2563 + 966TIP3 H119045 0.293 4.977 5.125 -0.0538 -2.9691 -0.8333 + 966TIP3 H219046 0.415 5.041 5.061 0.9640 -3.1183 0.8773 + 967TIP3 OH219047 6.867 6.030 0.755 -0.0621 -0.7432 -0.1597 + 967TIP3 H119048 6.891 5.959 0.815 -0.9771 -0.6543 0.3351 + 967TIP3 H219049 0.021 6.096 0.768 0.1661 -1.0521 0.2302 + 968TIP3 OH219050 6.616 0.696 6.187 -0.3421 0.3417 -0.2095 + 968TIP3 H119051 6.607 0.763 6.120 0.4409 0.2168 -0.4452 + 968TIP3 H219052 6.606 0.742 6.270 1.1490 0.9206 -0.3345 + 969TIP3 OH219053 2.043 6.149 5.168 0.7150 -0.3684 -0.1231 + 969TIP3 H119054 1.961 6.103 5.150 -0.2360 1.2567 -0.1602 + 969TIP3 H219055 2.026 6.239 5.142 1.9585 0.3743 1.4867 + 970TIP3 OH219056 0.457 2.504 6.102 0.0845 0.3662 0.6852 + 970TIP3 H119057 0.482 2.576 6.045 -0.0186 0.5124 0.8276 + 970TIP3 H219058 0.523 2.436 6.085 1.1254 1.0763 1.7025 + 971TIP3 OH219059 1.919 6.574 5.578 0.1796 -0.2882 -0.3367 + 971TIP3 H119060 2.012 6.563 5.597 0.2335 0.1095 -0.3641 + 971TIP3 H219061 1.916 6.613 5.491 -0.0285 -0.7133 -0.5244 + 972TIP3 OH219062 2.577 5.308 0.855 0.8095 -0.8780 -0.5814 + 972TIP3 H119063 2.643 5.240 0.842 0.9797 -0.5461 -1.4955 + 972TIP3 H219064 2.609 5.357 0.932 1.3046 -1.0966 -0.6425 + 973TIP3 OH219065 2.978 5.784 4.561 -0.0065 -0.0604 0.3551 + 973TIP3 H119066 3.004 5.859 4.507 -0.5993 0.3078 0.5628 + 973TIP3 H219067 2.898 5.752 4.518 0.3480 -0.6917 0.1624 + 974TIP3 OH219068 6.322 5.388 5.022 -0.0992 0.2842 0.4663 + 974TIP3 H119069 6.394 5.386 4.958 0.4352 1.1936 1.0153 + 974TIP3 H219070 6.292 5.297 5.027 0.5115 0.0254 -0.3402 + 975TIP3 OH219071 4.792 6.134 0.699 -0.1329 -0.0353 -0.3364 + 975TIP3 H119072 4.788 6.217 0.747 -1.0941 -0.1804 -0.1530 + 975TIP3 H219073 4.728 6.078 0.743 0.9788 -1.1122 -0.0300 + 976TIP3 OH219074 0.243 4.503 5.496 -0.0412 0.0183 0.1508 + 976TIP3 H119075 0.153 4.501 5.463 0.9105 1.1894 -2.8006 + 976TIP3 H219076 0.282 4.422 5.464 0.3558 0.1938 0.1931 + 977TIP3 OH219077 6.009 2.346 0.980 0.0792 -0.0985 0.6196 + 977TIP3 H119078 6.020 2.349 1.075 0.9330 -1.7199 0.6103 + 977TIP3 H219079 5.915 2.345 0.966 -0.0508 0.1180 1.4495 + 978TIP3 OH219080 5.828 6.745 6.405 -0.2878 -0.1928 0.1333 + 978TIP3 H119081 5.913 6.778 0.024 -0.1974 0.9030 -1.1898 + 978TIP3 H219082 5.789 6.704 0.070 -0.6473 3.5481 2.1715 + 979TIP3 OH219083 2.829 1.794 1.824 0.3074 -0.2828 0.0785 + 979TIP3 H119084 2.758 1.857 1.834 0.7097 0.4382 -1.3638 + 979TIP3 H219085 2.895 1.822 1.888 -0.0118 0.0413 0.2676 + 980TIP3 OH219086 2.594 5.570 5.195 -0.3274 -0.4881 0.2088 + 980TIP3 H119087 2.546 5.651 5.176 0.0158 -0.1267 0.8624 + 980TIP3 H219088 2.685 5.590 5.173 -0.2063 -0.6269 0.5891 + 981TIP3 OH219089 1.389 3.785 0.441 0.4390 -0.6968 0.0161 + 981TIP3 H119090 1.352 3.842 0.508 -1.4033 -0.7869 -0.8442 + 981TIP3 H219091 1.476 3.822 0.423 0.2138 0.4378 1.1005 + 982TIP3 OH219092 6.883 4.539 5.855 0.1542 0.8778 -0.5773 + 982TIP3 H119093 6.819 4.517 5.787 -1.0970 0.4924 0.6663 + 982TIP3 H219094 6.857 4.626 5.885 -0.5307 0.2706 0.7006 + 983TIP3 OH219095 0.305 6.888 5.314 0.5909 -0.6357 -0.0730 + 983TIP3 H119096 0.280 6.801 5.345 -1.2105 0.4281 1.7219 + 983TIP3 H219097 0.274 6.892 5.224 0.2109 -1.6476 0.0072 + 984TIP3 OH219098 1.710 2.231 1.780 0.1732 0.4336 1.0101 + 984TIP3 H119099 1.658 2.166 1.828 -1.5395 0.0790 -1.1853 + 984TIP3 H219100 1.766 2.178 1.723 -0.0786 0.8504 0.3666 + 985TIP3 OH219101 0.149 3.081 5.280 0.1949 -0.3471 -0.3720 + 985TIP3 H119102 0.063 3.119 5.263 0.4270 0.1593 -0.4470 + 985TIP3 H219103 0.149 2.998 5.232 -0.0745 -0.1121 -0.7809 + 986TIP3 OH219104 0.079 4.868 0.671 -0.1786 -0.1541 -0.5930 + 986TIP3 H119105 0.168 4.834 0.657 -0.4726 -1.2032 -0.0325 + 986TIP3 H219106 0.028 4.792 0.698 -1.1752 0.5064 -0.5508 + 987TIP3 OH219107 6.423 3.901 0.286 -0.3262 -0.1206 -0.2388 + 987TIP3 H119108 6.469 3.833 0.336 -1.3191 -0.3201 0.4343 + 987TIP3 H219109 6.472 3.982 0.305 -0.8777 -0.1250 1.3719 + 988TIP3 OH219110 4.028 6.352 6.118 -0.2333 0.0141 0.2762 + 988TIP3 H119111 4.007 6.259 6.118 -0.4461 0.0603 -0.0843 + 988TIP3 H219112 4.123 6.355 6.129 -0.2865 -0.2247 0.8345 + 989TIP3 OH219113 5.339 0.909 5.489 -1.0961 0.0490 0.1532 + 989TIP3 H119114 5.246 0.928 5.480 -1.0835 -0.2609 -0.6961 + 989TIP3 H219115 5.349 0.822 5.451 -0.4975 -0.0224 0.4675 + 990TIP3 OH219116 5.344 4.468 1.118 -0.1416 0.2207 0.6343 + 990TIP3 H119117 5.362 4.523 1.195 -0.9462 1.4568 -0.0151 + 990TIP3 H219118 5.252 4.443 1.128 -0.5144 1.1208 -0.3385 + 991TIP3 OH219119 1.295 3.005 5.340 -0.3642 -0.2370 0.2455 + 991TIP3 H119120 1.301 3.044 5.426 0.0695 -0.5135 0.3436 + 991TIP3 H219121 1.274 2.913 5.357 2.4707 -0.9944 0.2101 + 992TIP3 OH219122 4.618 2.840 0.164 0.2960 -0.0354 0.1667 + 992TIP3 H119123 4.683 2.771 0.146 -1.7376 -2.2364 0.7639 + 992TIP3 H219124 4.549 2.796 0.214 -0.6854 2.7020 1.4372 + 993TIP3 OH219125 4.806 6.455 1.153 -0.6823 0.6882 0.1348 + 993TIP3 H119126 4.856 6.501 1.220 -0.9876 0.8391 0.2632 + 993TIP3 H219127 4.813 6.363 1.177 0.5150 0.5899 -0.5225 + 994TIP3 OH219128 3.124 1.973 5.656 0.4134 -0.2351 -0.2867 + 994TIP3 H119129 3.101 2.065 5.667 -1.2084 -0.7119 0.5775 + 994TIP3 H219130 3.074 1.945 5.579 -1.7305 -1.1665 1.3440 + 995TIP3 OH219131 5.010 6.781 0.765 0.6832 -0.1520 0.1111 + 995TIP3 H119132 4.918 6.759 0.777 0.5944 0.1021 -0.1000 + 995TIP3 H219133 5.056 6.724 0.826 0.5807 -1.8994 -1.3460 + 996TIP3 OH219134 1.974 0.408 0.297 -0.0101 0.0888 0.6412 + 996TIP3 H119135 1.975 0.404 0.201 1.6176 -2.1138 0.6809 + 996TIP3 H219136 2.057 0.449 0.319 0.1168 -0.4363 1.1350 + 997TIP3 OH219137 6.060 1.691 5.131 -0.7123 0.1536 0.5935 + 997TIP3 H119138 6.125 1.623 5.111 -0.7345 0.3630 -0.2354 + 997TIP3 H219139 5.976 1.652 5.106 -0.7154 0.5177 0.0250 + 998TIP3 OH219140 5.896 5.325 0.415 -0.1140 0.2966 -0.0618 + 998TIP3 H119141 5.911 5.385 0.341 -1.5080 0.5345 -0.1742 + 998TIP3 H219142 5.928 5.373 0.491 2.1348 -0.2764 -0.5529 + 999TIP3 OH219143 4.471 5.096 0.432 -0.5668 -0.4965 -0.6459 + 999TIP3 H119144 4.397 5.120 0.376 -1.5118 2.8656 1.7350 + 999TIP3 H219145 4.430 5.054 0.509 0.0361 0.4273 0.2038 + 1000TIP3 OH219146 2.737 2.933 6.357 -0.3258 0.2988 0.0002 + 1000TIP3 H119147 2.699 2.926 0.033 -0.7745 -0.1442 -0.2256 + 1000TIP3 H219148 2.736 3.027 6.339 -0.4501 0.3729 0.3768 + 1001TIP3 OH219149 6.039 2.480 1.263 -0.2912 0.8989 0.4677 + 1001TIP3 H119150 5.963 2.531 1.239 0.6262 1.3804 -1.6228 + 1001TIP3 H219151 6.032 2.469 1.358 -1.5457 3.1913 0.6989 + 1002TIP3 OH219152 1.610 3.179 0.642 0.4878 0.6172 0.2257 + 1002TIP3 H119153 1.681 3.123 0.674 0.1036 0.4617 0.8249 + 1002TIP3 H219154 1.555 3.195 0.719 0.4639 1.6372 0.0160 + 1003TIP3 OH219155 6.023 4.859 1.130 0.3598 0.2166 0.9517 + 1003TIP3 H119156 6.035 4.822 1.217 -1.0824 -0.3884 0.9252 + 1003TIP3 H219157 5.928 4.860 1.117 0.5478 -1.4121 -1.2932 + 1004TIP3 OH219158 4.305 4.235 5.996 0.0531 -0.3292 -0.3092 + 1004TIP3 H119159 4.300 4.189 5.912 -0.4177 -1.8396 0.5160 + 1004TIP3 H219160 4.222 4.282 6.002 0.8108 1.2856 -1.4654 + 1005TIP3 OH219161 5.040 2.187 0.572 -0.4796 0.0042 -0.9210 + 1005TIP3 H119162 4.976 2.116 0.563 0.2516 -0.8031 0.0237 + 1005TIP3 H219163 5.022 2.225 0.658 -1.4633 1.6217 -1.7809 + 1006TIP3 OH219164 4.925 1.311 4.592 0.4361 0.2425 -0.1853 + 1006TIP3 H119165 5.013 1.346 4.581 0.6102 0.0385 0.5047 + 1006TIP3 H219166 4.868 1.388 4.593 0.6753 0.4151 0.0049 + 1007TIP3 OH219167 6.656 6.073 5.690 -0.3972 0.2016 0.3564 + 1007TIP3 H119168 6.703 6.067 5.606 2.0076 0.4676 1.5910 + 1007TIP3 H219169 6.608 5.991 5.696 -1.0219 0.3779 -1.4818 + 1008TIP3 OH219170 2.616 1.420 0.735 -0.5235 0.6485 -0.1317 + 1008TIP3 H119171 2.667 1.480 0.790 0.5840 0.8465 -1.3389 + 1008TIP3 H219172 2.625 1.335 0.778 0.1260 0.8436 0.1227 + 1009TIP3 OH219173 5.668 4.806 5.847 0.3821 0.3070 0.1736 + 1009TIP3 H119174 5.663 4.816 5.942 0.4234 2.6625 -0.0238 + 1009TIP3 H219175 5.762 4.796 5.828 0.3919 0.0680 0.3388 + 1010TIP3 OH219176 2.600 0.483 5.058 0.5726 -0.1029 -0.1452 + 1010TIP3 H119177 2.679 0.447 5.098 -1.6477 -1.9739 3.0515 + 1010TIP3 H219178 2.587 0.567 5.101 0.2122 -0.3592 0.2569 + 1011TIP3 OH219179 4.219 5.600 5.095 -0.1343 -0.2585 0.1296 + 1011TIP3 H119180 4.193 5.524 5.044 0.0345 0.7948 -1.5950 + 1011TIP3 H219181 4.308 5.579 5.125 0.8008 0.0686 -2.1694 + 1012TIP3 OH219182 0.204 5.409 0.015 -0.4525 0.2864 -0.0068 + 1012TIP3 H119183 0.138 5.474 0.039 0.5071 1.6427 -0.9245 + 1012TIP3 H219184 0.223 5.426 6.335 0.6813 -0.5349 0.0480 + 1013TIP3 OH219185 4.037 3.635 5.593 -0.4569 -0.7091 -0.0386 + 1013TIP3 H119186 3.990 3.557 5.623 0.8692 -1.7729 -0.5795 + 1013TIP3 H219187 3.984 3.669 5.521 -0.9717 -1.2245 0.0941 + 1014TIP3 OH219188 3.999 0.528 0.515 -0.7132 0.6252 0.2454 + 1014TIP3 H119189 4.008 0.500 0.424 1.1567 -1.6648 1.0625 + 1014TIP3 H219190 3.950 0.611 0.509 -2.1709 -0.2955 -2.6750 + 1015TIP3 OH219191 4.849 5.752 5.743 0.3522 0.0221 0.2592 + 1015TIP3 H119192 4.770 5.702 5.723 -0.0453 0.5221 0.5719 + 1015TIP3 H219193 4.820 5.843 5.749 1.0474 0.2855 -0.1933 + 1016TIP3 OH219194 0.978 6.410 0.044 -0.4663 -0.0326 -0.3562 + 1016TIP3 H119195 1.038 6.349 0.001 -1.0295 0.3781 -1.7773 + 1016TIP3 H219196 1.006 6.496 0.014 -0.8293 0.2677 0.1683 + 1017TIP3 OH219197 5.623 1.104 1.540 0.2136 -0.6779 -0.3229 + 1017TIP3 H119198 5.667 1.150 1.468 0.4154 -2.8339 -1.6499 + 1017TIP3 H219199 5.670 1.134 1.619 1.1300 0.4209 -1.2465 + 1018TIP3 OH219200 4.456 0.725 0.993 -0.3877 -0.3124 -0.0512 + 1018TIP3 H119201 4.411 0.645 1.021 -0.0491 0.2050 2.1532 + 1018TIP3 H219202 4.537 0.726 1.045 1.5175 -0.4614 -2.8245 + 1019TIP3 OH219203 3.497 0.657 5.086 1.0567 -0.0092 -0.3033 + 1019TIP3 H119204 3.459 0.681 5.170 0.9464 0.3432 -0.4516 + 1019TIP3 H219205 3.579 0.614 5.108 0.3607 -1.2308 0.0514 + 1020TIP3 OH219206 3.332 3.302 1.078 -0.0119 -0.2080 0.3860 + 1020TIP3 H119207 3.386 3.257 1.142 0.4447 -0.9864 -0.5288 + 1020TIP3 H219208 3.360 3.393 1.082 -0.0324 -0.2358 1.3229 + 1021TIP3 OH219209 5.390 3.844 0.819 0.3797 0.0035 0.4895 + 1021TIP3 H119210 5.307 3.798 0.806 1.3605 -1.1880 -2.3883 + 1021TIP3 H219211 5.385 3.919 0.759 -0.0907 2.2428 3.1406 + 1022TIP3 OH219212 0.581 5.472 5.931 0.0314 -0.5194 -0.3038 + 1022TIP3 H119213 0.609 5.558 5.962 -0.3946 -0.6354 0.4319 + 1022TIP3 H219214 0.501 5.454 5.980 0.1319 -1.3462 -0.4272 + 1023TIP3 OH219215 5.879 2.784 4.835 -0.0835 -0.0428 -0.1264 + 1023TIP3 H119216 5.828 2.864 4.848 -0.9587 -0.7102 0.7072 + 1023TIP3 H219217 5.945 2.786 4.905 0.2211 0.1854 -0.4148 + 1024TIP3 OH219218 0.260 3.225 6.343 0.7055 -0.4592 0.3640 + 1024TIP3 H119219 0.246 3.149 6.286 0.9885 0.1708 -0.5756 + 1024TIP3 H219220 0.318 3.282 6.292 2.0162 -0.4403 1.8142 + 1025TIP3 OH219221 6.568 0.918 6.403 0.1935 0.5205 0.1032 + 1025TIP3 H119222 6.637 0.948 6.344 -0.0264 -3.1182 -2.2815 + 1025TIP3 H219223 6.610 0.850 0.043 -1.2502 -0.9007 -0.5369 + 1026TIP3 OH219224 6.795 4.952 6.325 0.2300 0.1930 0.3749 + 1026TIP3 H119225 6.852 5.026 6.308 -1.4481 1.1910 -1.1989 + 1026TIP3 H219226 6.712 4.991 6.354 -0.5740 -1.0707 -0.1349 + 1027TIP3 OH219227 6.758 3.711 0.650 0.0417 -0.5459 -0.3674 + 1027TIP3 H119228 6.717 3.780 0.702 -0.2965 -2.0937 1.5178 + 1027TIP3 H219229 6.766 3.749 0.562 1.2258 2.4130 0.8821 + 1028TIP3 OH219230 4.894 2.841 2.021 -0.4633 0.5165 0.2326 + 1028TIP3 H119231 4.972 2.880 1.982 -0.7074 1.2878 0.4915 + 1028TIP3 H219232 4.881 2.760 1.972 -0.7267 1.4193 -1.2947 + 1029TIP3 OH219233 1.710 2.268 5.860 -0.0232 0.1660 0.3969 + 1029TIP3 H119234 1.673 2.187 5.826 -0.9720 -0.1110 1.9528 + 1029TIP3 H219235 1.803 2.264 5.839 0.1963 -1.9594 1.5244 + 1030TIP3 OH219236 0.909 0.755 0.550 -0.4507 -0.0306 -0.1467 + 1030TIP3 H119237 0.840 0.770 0.615 1.9710 0.6001 2.4990 + 1030TIP3 H219238 0.936 0.664 0.565 1.0414 0.5365 0.7310 + 1031TIP3 OH219239 4.771 6.016 1.126 0.0302 -0.0781 -0.0711 + 1031TIP3 H119240 4.723 5.935 1.107 0.9832 -0.5718 -0.4216 + 1031TIP3 H219241 4.717 6.085 1.087 0.1419 -0.7305 -1.4460 + 1032TIP3 OH219242 3.147 4.778 0.711 0.1920 -0.1974 0.1376 + 1032TIP3 H119243 3.100 4.724 0.775 -2.6766 -0.8613 -2.3104 + 1032TIP3 H219244 3.151 4.865 0.751 -1.2528 -0.6537 1.3550 + 1033TIP3 OH219245 6.790 4.058 1.219 0.3706 0.0405 -0.1540 + 1033TIP3 H119246 6.723 3.992 1.236 -0.0088 0.5525 0.3642 + 1033TIP3 H219247 6.827 4.078 1.305 1.2969 -0.3424 -0.4552 + 1034TIP3 OH219248 5.300 5.447 4.316 0.0941 0.5327 0.4792 + 1034TIP3 H119249 5.386 5.459 4.274 -1.0515 0.3538 -2.1418 + 1034TIP3 H219250 5.271 5.361 4.287 -0.4484 0.0418 2.3930 + 1035TIP3 OH219251 4.059 6.066 6.054 0.5144 -0.2968 0.3823 + 1035TIP3 H119252 4.098 6.096 5.973 1.8051 -0.6004 0.8589 + 1035TIP3 H219253 4.064 5.970 6.049 1.6852 -0.3198 1.2731 + 1036TIP3 OH219254 3.112 2.461 6.046 -0.2376 0.6108 0.0583 + 1036TIP3 H119255 3.128 2.371 6.075 0.4500 0.8388 0.4104 + 1036TIP3 H219256 3.192 2.486 6.001 -0.6013 0.8978 -0.4408 + 1037TIP3 OH219257 1.462 5.187 5.620 0.0118 1.0839 -0.0773 + 1037TIP3 H119258 1.526 5.117 5.605 -0.5833 0.4097 0.4584 + 1037TIP3 H219259 1.479 5.215 5.710 -1.8676 -0.6492 0.9079 + 1038TIP3 OH219260 1.006 6.667 0.012 -0.1332 0.0854 -0.5145 + 1038TIP3 H119261 1.028 6.760 0.018 0.6582 -0.0276 -1.3297 + 1038TIP3 H219262 0.972 6.656 6.335 0.2163 -0.4826 -0.5871 + 1039TIP3 OH219263 2.097 1.251 0.286 -0.4679 0.4019 0.4130 + 1039TIP3 H119264 2.027 1.186 0.296 1.0543 -1.6750 -1.4041 + 1039TIP3 H219265 2.176 1.206 0.316 0.1940 2.6391 2.2980 + 1040TIP3 OH219266 0.686 2.587 6.404 0.4660 0.1712 -0.0431 + 1040TIP3 H119267 0.753 2.636 0.037 -0.4992 1.8428 -0.3398 + 1040TIP3 H219268 0.695 2.612 6.312 0.0116 -0.2647 -0.2141 + 1041TIP3 OH219269 5.595 0.150 5.890 -0.1420 0.1270 0.1870 + 1041TIP3 H119270 5.589 0.056 5.906 -1.0851 0.3125 1.0577 + 1041TIP3 H219271 5.505 0.178 5.876 0.2920 0.6325 -1.8624 + 1042TIP3 OH219272 5.210 5.244 1.301 0.0677 0.2832 0.5693 + 1042TIP3 H119273 5.206 5.326 1.350 1.1037 0.0597 1.0578 + 1042TIP3 H219274 5.160 5.261 1.222 1.2785 1.8038 0.0799 + 1043TIP3 OH219275 5.925 4.449 5.210 0.4581 0.2389 -0.4978 + 1043TIP3 H119276 5.979 4.483 5.139 0.3458 -2.5458 -2.0636 + 1043TIP3 H219277 5.837 4.444 5.173 0.9377 -4.6085 -1.7642 + 1044TIP3 OH219278 2.047 4.684 4.812 -0.4901 0.1257 -0.1107 + 1044TIP3 H119279 2.114 4.684 4.880 -1.1195 -0.3976 0.5269 + 1044TIP3 H219280 2.062 4.604 4.763 -0.9063 -0.2086 0.3010 + 1045TIP3 OH219281 4.566 4.777 0.511 0.6638 0.2024 -0.3676 + 1045TIP3 H119282 4.644 4.829 0.528 -1.6279 4.3073 -1.0704 + 1045TIP3 H219283 4.517 4.780 0.594 -0.6956 1.5121 -1.1883 + 1046TIP3 OH219284 1.749 5.247 5.244 0.1709 -0.0107 -0.1860 + 1046TIP3 H119285 1.671 5.286 5.204 -0.0119 1.1304 1.2007 + 1046TIP3 H219286 1.818 5.313 5.234 0.1627 0.2436 1.1609 + 1047TIP3 OH219287 6.321 4.648 5.769 -0.5989 -0.1502 0.0855 + 1047TIP3 H119288 6.249 4.592 5.740 0.1193 -0.9870 -0.1158 + 1047TIP3 H219289 6.395 4.623 5.714 0.1406 -0.0865 1.0260 + 1048TIP3 OH219290 3.825 1.404 5.617 -0.3223 0.3116 0.3908 + 1048TIP3 H119291 3.825 1.361 5.532 0.3112 0.9843 0.0390 + 1048TIP3 H219292 3.779 1.344 5.675 0.1979 -0.6449 -0.1734 + 1049TIP3 OH219293 0.989 0.447 1.013 -0.3632 0.3287 -0.0235 + 1049TIP3 H119294 0.923 0.515 1.001 -0.4121 1.0225 3.2988 + 1049TIP3 H219295 1.012 0.451 1.106 1.1612 -2.8496 -0.1162 + 1050TIP3 OH219296 4.331 4.190 5.017 0.4917 -0.0580 0.1424 + 1050TIP3 H119297 4.243 4.195 5.054 1.3124 2.1934 2.0679 + 1050TIP3 H219298 4.355 4.098 5.023 -1.6599 -0.6983 -0.3294 + 1051TIP3 OH219299 0.937 6.238 5.470 0.3997 -0.4610 -0.3217 + 1051TIP3 H119300 0.938 6.154 5.514 -1.3963 0.0762 0.8661 + 1051TIP3 H219301 0.849 6.244 5.431 0.8408 0.4492 -1.2449 + 1052TIP3 OH219302 1.615 2.882 1.026 0.3916 0.3912 0.5309 + 1052TIP3 H119303 1.624 2.805 0.969 0.8351 -0.1222 1.2829 + 1052TIP3 H219304 1.580 2.847 1.108 1.3809 0.8569 1.1682 + 1053TIP3 OH219305 6.611 5.727 6.385 -0.4103 0.0031 -0.4607 + 1053TIP3 H119306 6.573 5.696 0.055 0.3866 -1.2896 -0.5585 + 1053TIP3 H219307 6.587 5.660 6.320 0.0591 0.3504 -1.0059 + 1054TIP3 OH219308 6.466 3.120 6.108 0.3069 0.2645 -0.3932 + 1054TIP3 H119309 6.392 3.065 6.081 -0.6713 0.5696 1.5353 + 1054TIP3 H219310 6.464 3.118 6.204 2.4376 0.7936 -0.2868 + 1055TIP3 OH219311 3.894 1.806 0.337 0.4060 -0.7654 0.3970 + 1055TIP3 H119312 3.968 1.843 0.289 0.1516 -0.5439 0.1672 + 1055TIP3 H219313 3.900 1.712 0.321 0.5026 -0.7247 0.1826 + 1056TIP3 OH219314 1.166 5.015 5.056 -0.0241 0.1649 -0.8766 + 1056TIP3 H119315 1.213 4.935 5.033 -1.5268 -1.0601 0.1295 + 1056TIP3 H219316 1.155 5.060 4.972 1.8895 -0.0342 -1.3015 + 1057TIP3 OH219317 2.559 2.673 4.988 0.2386 0.0718 0.4677 + 1057TIP3 H119318 2.572 2.754 4.939 -2.2405 0.0204 -0.4231 + 1057TIP3 H219319 2.464 2.666 4.999 0.4037 -2.4095 1.0322 + 1058TIP3 OH219320 4.644 0.868 6.014 -0.2651 0.6593 0.4552 + 1058TIP3 H119321 4.616 0.870 5.922 0.3382 -1.7964 0.1441 + 1058TIP3 H219322 4.625 0.955 6.047 -0.3656 1.6628 -2.0503 + 1059TIP3 OH219323 2.556 0.650 2.202 -0.0320 -0.0834 -0.2756 + 1059TIP3 H119324 2.470 0.612 2.185 0.4096 -0.7178 -1.1631 + 1059TIP3 H219325 2.563 0.722 2.139 0.6677 -0.9692 -1.2503 + 1060TIP3 OH219326 3.701 2.533 5.255 -0.6094 0.3005 -0.3888 + 1060TIP3 H119327 3.787 2.574 5.271 -0.7922 -0.0577 1.7940 + 1060TIP3 H219328 3.722 2.448 5.216 -0.0285 0.5429 -0.6298 + 1061TIP3 OH219329 3.938 2.669 0.528 0.0818 0.4290 0.2393 + 1061TIP3 H119330 3.860 2.725 0.538 0.0505 0.2274 1.2163 + 1061TIP3 H219331 4.007 2.718 0.573 -0.1490 -0.7024 1.9135 + 1062TIP3 OH219332 2.173 4.565 5.918 0.5084 0.1364 0.0512 + 1062TIP3 H119333 2.196 4.608 6.000 1.5753 2.5964 -1.4147 + 1062TIP3 H219334 2.231 4.490 5.913 0.8834 0.3279 1.2459 + 1063TIP3 OH219335 4.382 2.021 5.237 -0.0946 0.3862 0.0079 + 1063TIP3 H119336 4.332 1.963 5.179 0.6042 -0.5304 0.3040 + 1063TIP3 H219337 4.398 2.100 5.184 -0.6308 0.1128 -0.5729 + 1064TIP3 OH219338 2.606 3.368 1.250 0.1375 -0.0523 -1.0121 + 1064TIP3 H119339 2.540 3.436 1.260 0.7485 0.4853 -0.5355 + 1064TIP3 H219340 2.586 3.326 1.166 -1.8858 -1.0969 -0.0781 + 1065TIP3 OH219341 5.365 4.859 0.478 -0.0686 -0.2143 0.7308 + 1065TIP3 H119342 5.333 4.784 0.528 -0.6527 -0.5064 -0.0630 + 1065TIP3 H219343 5.286 4.909 0.457 0.1979 0.0494 0.3406 + 1066TIP3 OH219344 0.341 0.442 4.952 0.3634 -0.3031 0.2683 + 1066TIP3 H119345 0.375 0.514 5.005 -1.2121 0.4221 0.3626 + 1066TIP3 H219346 0.392 0.445 4.871 1.4722 -0.1833 0.9510 + 1067TIP3 OH219347 5.212 1.075 6.286 0.5475 0.0308 0.0154 + 1067TIP3 H119348 5.204 1.109 6.376 -0.4863 -0.7368 0.2381 + 1067TIP3 H219349 5.270 1.137 6.242 1.9813 -0.1773 1.5157 + 1068TIP3 OH219350 1.695 2.443 0.408 0.0834 0.5300 -0.3398 + 1068TIP3 H119351 1.683 2.538 0.399 -0.3846 0.3877 -1.3213 + 1068TIP3 H219352 1.647 2.406 0.334 -0.7752 -0.5518 0.7208 + 1069TIP3 OH219353 1.299 4.434 4.138 0.1066 -0.3959 0.5543 + 1069TIP3 H119354 1.364 4.368 4.113 1.6248 -0.6595 4.5452 + 1069TIP3 H219355 1.347 4.517 4.134 0.3213 -0.4196 2.0759 + 1070TIP3 OH219356 3.329 5.870 6.030 0.2578 -0.0715 -0.3018 + 1070TIP3 H119357 3.302 5.881 5.939 -0.1941 1.9191 0.0287 + 1070TIP3 H219358 3.400 5.933 6.043 0.6001 -0.6125 0.6361 + 1071TIP3 OH219359 5.400 4.353 5.227 0.1382 -0.3188 0.4472 + 1071TIP3 H119360 5.371 4.301 5.152 1.5850 -0.3183 -0.1452 + 1071TIP3 H219361 5.351 4.435 5.218 -0.1999 -0.5735 -0.1251 + 1072TIP3 OH219362 1.523 4.520 5.230 -0.2627 -0.1714 -0.0228 + 1072TIP3 H119363 1.552 4.538 5.140 -1.3933 -2.2415 -0.8852 + 1072TIP3 H219364 1.433 4.552 5.233 -0.0454 0.4065 0.5798 + 1073TIP3 OH219365 6.414 5.151 4.728 0.1508 0.3077 0.2392 + 1073TIP3 H119366 6.405 5.062 4.761 0.7978 -0.1267 -0.7127 + 1073TIP3 H219367 6.334 5.166 4.678 -0.3912 0.6206 1.1736 + 1074TIP3 OH219368 5.295 1.601 1.435 -0.3605 0.5017 -0.1759 + 1074TIP3 H119369 5.235 1.674 1.450 0.5055 1.3822 -0.8412 + 1074TIP3 H219370 5.329 1.580 1.521 -0.6120 0.8930 0.0241 + 1075TIP3 OH219371 4.733 6.039 5.826 0.6729 -0.3519 -0.2756 + 1075TIP3 H119372 4.760 6.051 5.916 1.5334 0.5601 -0.6386 + 1075TIP3 H219373 4.802 6.080 5.774 -1.1559 1.6547 -1.2517 + 1076TIP3 OH219374 1.958 2.506 0.360 0.5569 -0.0569 0.3579 + 1076TIP3 H119375 1.941 2.540 0.272 0.8323 -0.0350 0.3118 + 1076TIP3 H219376 1.883 2.451 0.380 -0.7071 1.8028 1.0644 + 1077TIP3 OH219377 5.430 0.213 0.989 -0.1069 0.7063 -0.2533 + 1077TIP3 H119378 5.500 0.256 1.038 1.7963 0.2602 -2.3956 + 1077TIP3 H219379 5.427 0.124 1.024 1.5018 0.2723 -1.1218 + 1078TIP3 OH219380 1.507 1.536 0.663 0.7059 -0.2329 -0.0250 + 1078TIP3 H119381 1.423 1.525 0.707 1.2903 0.7524 1.4070 + 1078TIP3 H219382 1.547 1.449 0.665 -0.9512 -1.1764 -2.3321 + 1079TIP3 OH219383 0.765 6.242 0.086 0.0557 0.0840 -0.7270 + 1079TIP3 H119384 0.779 6.152 0.056 -1.4350 -0.9365 1.4083 + 1079TIP3 H219385 0.850 6.284 0.073 1.3838 -2.1652 -0.0836 + 1080TIP3 OH219386 6.509 0.441 0.572 -0.6370 0.3270 -0.4222 + 1080TIP3 H119387 6.548 0.511 0.624 0.4986 -1.0514 0.6402 + 1080TIP3 H219388 6.421 0.431 0.609 -0.1264 -0.0851 0.7420 + 1081TIP3 OH219389 1.583 3.379 1.017 -0.5612 0.2481 0.1011 + 1081TIP3 H119390 1.568 3.441 1.088 -1.2566 -0.6728 0.7684 + 1081TIP3 H219391 1.645 3.315 1.053 0.3355 0.6605 -0.6569 + 1082TIP3 OH219392 0.691 3.389 5.512 0.1821 -0.0865 0.4170 + 1082TIP3 H119393 0.647 3.474 5.508 1.0094 0.3139 -0.7250 + 1082TIP3 H219394 0.655 3.347 5.590 -1.6775 0.5109 -0.0686 + 1083TIP3 OH219395 4.118 3.259 1.174 -0.1333 -0.3957 -0.1537 + 1083TIP3 H119396 4.187 3.277 1.237 -0.1169 -0.0511 -0.2673 + 1083TIP3 H219397 4.039 3.245 1.227 0.0463 -0.9260 -0.0178 + 1084TIP3 OH219398 4.222 4.409 0.291 0.2704 -0.5067 0.3639 + 1084TIP3 H119399 4.305 4.455 0.301 0.8920 -1.6028 0.4417 + 1084TIP3 H219400 4.156 4.471 0.323 0.7237 1.4175 -2.1262 + 1085TIP3 OH219401 6.570 0.003 0.158 -0.5907 0.0315 0.1633 + 1085TIP3 H119402 6.642 6.866 0.122 -0.7459 0.9120 -1.5502 + 1085TIP3 H219403 6.603 0.035 0.241 -0.7964 -3.4227 1.7557 + 1086TIP3 OH219404 1.175 4.686 0.530 0.3107 0.6496 0.1232 + 1086TIP3 H119405 1.103 4.745 0.509 1.5799 1.1040 -3.7591 + 1086TIP3 H219406 1.171 4.618 0.463 1.3973 -1.3661 1.9843 + 1087TIP3 OH219407 6.490 3.553 1.410 -0.0887 0.3599 0.1275 + 1087TIP3 H119408 6.551 3.480 1.402 -0.7949 -0.1612 -0.7006 + 1087TIP3 H219409 6.403 3.512 1.409 -0.4615 1.0424 1.8738 + 1088TIP3 OH219410 0.962 6.866 5.791 -0.1404 -0.1154 0.1728 + 1088TIP3 H119411 1.057 6.865 5.803 -0.0672 -0.4072 -0.3742 + 1088TIP3 H219412 0.931 0.018 5.851 0.4770 0.3947 -0.0563 + 1089TIP3 OH219413 6.561 1.642 6.327 -0.0409 -0.7656 -0.4484 + 1089TIP3 H119414 6.580 1.726 6.284 -0.8952 -0.3107 0.0317 + 1089TIP3 H219415 6.513 1.666 6.406 -2.3920 -1.7872 -1.4597 + 1090TIP3 OH219416 5.094 3.909 5.047 -0.1731 -0.2800 -0.6312 + 1090TIP3 H119417 5.003 3.903 5.075 -0.3585 -1.5726 -1.4312 + 1090TIP3 H219418 5.092 3.963 4.968 0.1489 2.0157 0.8330 + 1091TIP3 OH219419 1.062 4.477 6.321 -0.3115 -0.1145 -0.4019 + 1091TIP3 H119420 1.152 4.484 6.289 0.0706 -2.4362 -0.0004 + 1091TIP3 H219421 1.069 4.492 0.004 -0.7523 1.9944 -0.6376 + 1092TIP3 OH219422 0.976 1.449 0.052 -0.0472 0.3566 -0.6157 + 1092TIP3 H119423 1.027 1.431 0.132 0.9060 -0.0775 -1.2975 + 1092TIP3 H219424 1.036 1.500 6.410 -1.0749 1.5875 -0.6235 + 1093TIP3 OH219425 5.475 1.822 0.073 -0.1836 -0.1668 0.2433 + 1093TIP3 H119426 5.551 1.847 0.125 -0.5215 1.1827 0.1419 + 1093TIP3 H219427 5.401 1.863 0.117 -0.4280 1.4295 -1.5116 + 1094TIP3 OH219428 2.878 4.379 5.161 0.0908 -0.2292 -0.5512 + 1094TIP3 H119429 2.917 4.351 5.078 -0.9548 0.5062 -1.3340 + 1094TIP3 H219430 2.908 4.470 5.171 1.8522 -0.9181 0.9439 + 1095TIP3 OH219431 5.588 3.056 4.682 0.1340 0.1574 0.1831 + 1095TIP3 H119432 5.500 3.090 4.668 0.1757 -0.0874 -0.7319 + 1095TIP3 H219433 5.580 2.962 4.667 0.4163 0.0335 0.7781 + 1096TIP3 OH219434 1.895 2.402 6.027 0.5685 -0.1812 -0.2011 + 1096TIP3 H119435 1.915 2.491 5.998 -1.7898 -0.0763 -1.8230 + 1096TIP3 H219436 1.811 2.382 5.985 0.1650 -2.5353 1.5352 + 1097TIP3 OH219437 5.357 5.541 0.168 0.1316 -0.0310 -0.3149 + 1097TIP3 H119438 5.396 5.528 0.082 0.0121 0.6711 -0.4812 + 1097TIP3 H219439 5.431 5.538 0.229 -0.0064 -2.8115 -0.1597 + 1098TIP3 OH219440 2.618 2.289 1.158 0.1776 0.9432 -0.6777 + 1098TIP3 H119441 2.693 2.231 1.174 0.0850 1.0309 0.1238 + 1098TIP3 H219442 2.644 2.372 1.198 -0.5701 0.8059 0.1204 + 1099TIP3 OH219443 5.302 0.130 6.193 -0.4118 -0.1662 -0.1063 + 1099TIP3 H119444 5.257 0.077 6.126 0.5210 -0.0639 -0.8293 + 1099TIP3 H219445 5.369 0.177 6.145 0.1013 0.1230 0.8716 + 1100TIP3 OH219446 3.944 5.064 0.220 0.5831 -0.3470 -0.5883 + 1100TIP3 H119447 3.914 5.013 0.295 -1.1998 0.6760 -0.5545 + 1100TIP3 H219448 3.903 5.150 0.230 0.9144 0.0684 -2.3200 + 1101TIP3 OH219449 1.723 4.474 0.125 -0.7192 -0.0412 -0.4519 + 1101TIP3 H119450 1.777 4.511 0.055 1.9040 -1.0445 0.8855 + 1101TIP3 H219451 1.751 4.382 0.131 -1.0076 -0.0431 1.7158 + 1102TIP3 OH219452 5.560 0.280 5.439 0.2098 -0.5330 -0.3002 + 1102TIP3 H119453 5.643 0.260 5.482 -0.8521 0.5127 2.4688 + 1102TIP3 H219454 5.577 0.361 5.391 0.7912 -0.3001 0.2855 + 1103TIP3 OH219455 4.983 4.516 5.660 -0.3851 0.3261 -0.4819 + 1103TIP3 H119456 5.034 4.570 5.721 -0.7232 -0.2601 0.3349 + 1103TIP3 H219457 4.966 4.573 5.586 0.1369 1.0181 -0.0791 + 1104TIP3 OH219458 1.206 5.413 5.916 0.6014 0.1158 -0.2912 + 1104TIP3 H119459 1.224 5.320 5.936 0.4245 -0.1667 -1.4058 + 1104TIP3 H219460 1.111 5.419 5.912 0.6237 0.2500 -0.6546 + 1105TIP3 OH219461 5.518 6.756 0.889 0.0722 -0.6564 -0.0121 + 1105TIP3 H119462 5.458 6.799 0.950 -0.4608 -1.0549 -0.2409 + 1105TIP3 H219463 5.592 6.816 0.881 -0.4773 0.0334 -0.0266 + 1106TIP3 OH219464 2.939 0.320 0.430 -0.2593 0.5630 0.7547 + 1106TIP3 H119465 2.953 0.235 0.473 -0.7741 -0.1451 -0.4202 + 1106TIP3 H219466 2.930 0.382 0.502 -0.2561 -0.4431 1.6528 + 1107TIP3 OH219467 3.459 5.987 5.225 0.1940 -0.4236 0.8807 + 1107TIP3 H119468 3.542 6.013 5.264 1.3697 -0.8907 -1.1251 + 1107TIP3 H219469 3.474 5.897 5.195 0.5002 0.7914 -3.1971 + 1108TIP3 OH219470 2.314 6.052 5.100 -0.6066 -0.2989 -0.2518 + 1108TIP3 H119471 2.230 6.095 5.115 0.3785 1.5250 0.2416 + 1108TIP3 H219472 2.337 6.074 5.010 -0.7004 -0.9152 -0.4337 + 1109TIP3 OH219473 1.963 4.610 0.571 -0.1854 -0.0398 -0.3445 + 1109TIP3 H119474 1.915 4.682 0.528 -0.2612 1.0272 1.4285 + 1109TIP3 H219475 1.897 4.566 0.624 -0.2781 -1.8798 -1.8728 + 1110TIP3 OH219476 6.037 6.811 6.171 -0.2225 -0.0693 -0.6537 + 1110TIP3 H119477 6.108 6.781 6.114 0.5378 0.8915 -0.2309 + 1110TIP3 H219478 6.061 6.780 6.258 -0.3409 0.2255 -0.5150 + 1111TIP3 OH219479 0.672 4.204 0.288 -0.0480 -0.1130 0.3168 + 1111TIP3 H119480 0.705 4.227 0.201 0.5488 -0.5871 0.4148 + 1111TIP3 H219481 0.584 4.241 0.291 -0.1573 -0.2834 -0.5802 + 1112TIP3 OH219482 2.797 4.576 4.369 0.0159 -0.7811 0.8915 + 1112TIP3 H119483 2.733 4.643 4.393 -0.7556 -1.0053 -0.4977 + 1112TIP3 H219484 2.879 4.606 4.410 -0.4881 0.5972 0.9340 + 1113TIP3 OH219485 0.388 6.739 0.707 0.0824 0.0737 -0.0008 + 1113TIP3 H119486 0.375 6.815 0.764 1.9846 -0.0643 0.6791 + 1113TIP3 H219487 0.376 6.664 0.764 1.5704 -0.0693 0.1570 + 1114TIP3 OH219488 4.862 1.591 5.287 0.2671 0.9353 -0.0912 + 1114TIP3 H119489 4.861 1.501 5.321 1.0971 0.7384 -0.5836 + 1114TIP3 H219490 4.775 1.603 5.250 1.2699 -1.0263 -3.5160 + 1115TIP3 OH219491 4.749 0.424 4.947 -0.1183 -0.1626 -0.5539 + 1115TIP3 H119492 4.706 0.508 4.958 0.0475 -0.2692 1.1944 + 1115TIP3 H219493 4.839 0.446 4.924 -0.0809 0.1453 -0.1259 + 1116TIP3 OH219494 2.035 2.355 1.699 -0.4595 0.5024 -0.4222 + 1116TIP3 H119495 2.128 2.380 1.697 -0.3337 0.2849 1.1696 + 1116TIP3 H219496 2.035 2.270 1.742 -1.6320 2.0472 2.9760 + 1117TIP3 OH219497 5.654 0.893 1.371 0.1653 0.0473 -0.4705 + 1117TIP3 H119498 5.651 0.953 1.445 -1.1278 2.2574 -2.1952 + 1117TIP3 H219499 5.747 0.883 1.352 0.4863 -0.1494 1.0990 + 1118TIP3 OH219500 3.246 1.466 1.347 0.6415 -0.3320 -0.5059 + 1118TIP3 H119501 3.225 1.559 1.358 -1.0065 -0.8116 0.7987 + 1118TIP3 H219502 3.222 1.446 1.256 -0.9833 0.0699 -0.1985 + 1119TIP3 OH219503 2.356 3.255 6.404 0.0523 -0.8525 0.0166 + 1119TIP3 H119504 2.366 3.274 6.310 -0.5141 -0.7643 -0.0294 + 1119TIP3 H219505 2.373 3.338 0.035 -3.0530 0.0109 -0.2215 + 1120TIP3 OH219506 5.662 2.945 0.344 0.4402 0.3552 0.3396 + 1120TIP3 H119507 5.727 2.918 0.409 1.8641 0.5567 -0.9336 + 1120TIP3 H219508 5.688 2.898 0.264 -2.1420 -1.0504 0.2375 + 1121TIP3 OH219509 4.219 3.816 6.108 -1.3055 -0.3637 -0.1599 + 1121TIP3 H119510 4.143 3.775 6.066 -0.0547 -0.4424 -2.4964 + 1121TIP3 H219511 4.279 3.744 6.124 0.0893 0.1914 -2.4929 + 1122TIP3 OH219512 1.558 5.843 5.398 0.5289 0.0644 -0.1961 + 1122TIP3 H119513 1.628 5.897 5.432 0.9098 -1.4085 1.5391 + 1122TIP3 H219514 1.520 5.894 5.326 0.9706 2.5029 1.1979 + 1123TIP3 OH219515 0.470 6.093 0.204 -0.1449 -0.2023 0.2237 + 1123TIP3 H119516 0.479 6.138 0.288 0.7299 1.1515 -0.5518 + 1123TIP3 H219517 0.424 6.155 0.148 -1.9496 -1.6187 0.0427 + 1124TIP3 OH219518 5.996 4.866 0.772 0.7206 -0.2987 -0.4252 + 1124TIP3 H119519 5.925 4.881 0.834 1.7273 -3.6664 1.8219 + 1124TIP3 H219520 6.074 4.902 0.815 1.3983 -2.5042 0.3146 + 1125TIP3 OH219521 3.373 1.545 0.814 0.2236 -0.6458 -0.0287 + 1125TIP3 H119522 3.409 1.606 0.750 -0.1289 0.6551 0.9838 + 1125TIP3 H219523 3.448 1.517 0.866 -0.0481 1.7371 1.8078 + 1126TIP3 OH219524 3.490 0.785 0.919 0.3683 0.1124 0.0116 + 1126TIP3 H119525 3.576 0.766 0.881 -0.3269 -0.4977 -1.3226 + 1126TIP3 H219526 3.510 0.835 0.999 1.9413 0.2623 -0.4337 + 1127TIP3 OH219527 1.591 4.194 5.858 0.2973 -0.0160 0.1139 + 1127TIP3 H119528 1.626 4.143 5.786 -4.2946 -3.4509 -0.1702 + 1127TIP3 H219529 1.639 4.164 5.935 1.6468 -0.3110 -0.8120 + 1128TIP3 OH219530 0.095 5.437 5.560 -0.1482 0.2345 0.3224 + 1128TIP3 H119531 0.106 5.529 5.535 1.0688 0.5090 1.7769 + 1128TIP3 H219532 0.159 5.423 5.630 1.2620 -2.3177 -1.3260 + 1129TIP3 OH219533 0.456 5.520 5.530 -0.0241 0.7430 0.2644 + 1129TIP3 H119534 0.499 5.605 5.538 3.2676 -0.7594 0.3226 + 1129TIP3 H219535 0.524 5.457 5.552 -2.2357 -1.9586 -0.0848 + 1130TIP3 OH219536 1.195 6.079 1.452 -0.1383 -0.2541 -0.2407 + 1130TIP3 H119537 1.167 6.078 1.543 -3.6650 -0.9372 -1.1813 + 1130TIP3 H219538 1.146 6.150 1.412 1.1451 -0.1265 -1.6866 + 1131TIP3 OH219539 4.003 4.008 5.948 0.5520 -0.1532 -0.2952 + 1131TIP3 H119540 4.086 3.960 5.953 0.1312 -1.0174 -1.0509 + 1131TIP3 H219541 4.007 4.072 6.019 0.9661 -1.6052 1.0486 + 1132TIP3 OH219542 2.889 0.112 4.835 -0.6179 -0.0756 -0.5091 + 1132TIP3 H119543 2.951 0.048 4.870 -0.8182 -2.7200 -4.3845 + 1132TIP3 H219544 2.941 0.191 4.821 0.9494 -1.0090 -0.1688 + 1133TIP3 OH219545 5.046 5.808 0.278 -0.0877 0.0671 -0.0276 + 1133TIP3 H119546 4.994 5.746 0.329 -0.7860 -0.3309 -1.1850 + 1133TIP3 H219547 5.096 5.857 0.344 -1.4278 0.0229 1.0773 + 1134TIP3 OH219548 3.474 6.456 5.648 -0.4406 -0.4440 -0.3357 + 1134TIP3 H119549 3.428 6.479 5.567 0.6022 0.7787 -0.6120 + 1134TIP3 H219550 3.566 6.476 5.630 -0.1092 -0.7139 0.9577 + 1135TIP3 OH219551 0.528 6.016 4.801 -0.0157 0.2597 -0.4010 + 1135TIP3 H119552 0.555 6.097 4.758 0.8280 0.0285 -0.3306 + 1135TIP3 H219553 0.531 5.950 4.732 -0.9935 0.3344 -0.5282 + 1136TIP3 OH219554 3.904 5.083 6.363 -0.2006 0.4906 -0.3416 + 1136TIP3 H119555 3.920 5.091 0.045 -0.0099 1.0235 -0.4152 + 1136TIP3 H219556 3.811 5.103 6.352 -0.6533 -1.2918 -0.0714 + 1137TIP3 OH219557 4.041 2.478 6.023 -0.4586 -0.2305 0.0300 + 1137TIP3 H119558 4.094 2.399 6.031 -1.3551 -0.6717 2.3973 + 1137TIP3 H219559 4.056 2.508 5.933 3.1698 -0.7333 0.3257 + 1138TIP3 OH219560 3.069 4.041 5.409 0.1027 0.5319 0.0820 + 1138TIP3 H119561 3.154 4.075 5.380 0.1212 0.2233 -0.2261 + 1138TIP3 H219562 3.062 3.955 5.367 0.4222 -0.2218 1.4903 + 1139TIP3 OH219563 3.278 1.395 6.303 0.2578 0.5283 -0.2043 + 1139TIP3 H119564 3.348 1.402 6.368 -0.6689 1.9346 0.6891 + 1139TIP3 H219565 3.295 1.467 6.242 -1.2614 1.9186 0.9245 + 1140TIP3 OH219566 0.801 4.810 5.268 0.8679 -0.5035 0.0269 + 1140TIP3 H119567 0.805 4.761 5.186 2.0376 -0.5805 0.1195 + 1140TIP3 H219568 0.892 4.816 5.297 0.6740 1.0634 0.4088 + 1141TIP3 OH219569 0.265 1.171 6.227 -0.0870 -0.5228 -0.0575 + 1141TIP3 H119570 0.293 1.193 6.138 -1.0356 -0.9811 -0.4781 + 1141TIP3 H219571 0.346 1.146 6.272 0.5354 0.6160 -0.5079 + 1142TIP3 OH219572 2.705 6.505 6.240 0.3143 0.3036 -0.0619 + 1142TIP3 H119573 2.746 6.524 6.324 0.5775 1.2813 -0.4068 + 1142TIP3 H219574 2.634 6.444 6.261 -0.4180 1.4977 1.0517 + 1143TIP3 OH219575 4.357 4.898 6.367 -0.6020 0.5230 -0.1030 + 1143TIP3 H119576 4.392 4.838 6.301 -0.3662 0.4953 0.0466 + 1143TIP3 H219577 4.394 4.868 0.037 0.4299 1.5424 -0.1625 + 1144TIP3 OH219578 1.638 4.290 0.600 -0.1938 0.4282 0.4522 + 1144TIP3 H119579 1.543 4.303 0.601 -0.2688 -0.0188 -0.2231 + 1144TIP3 H219580 1.661 4.285 0.507 0.4650 0.3698 0.6121 + 1145TIP3 OH219581 2.680 4.130 4.193 0.0345 0.1339 -0.5229 + 1145TIP3 H119582 2.591 4.098 4.210 0.3154 -1.0901 -1.2168 + 1145TIP3 H219583 2.668 4.220 4.164 -1.1662 -0.5682 -2.4052 + 1146TIP3 OH219584 2.550 2.695 0.700 -0.1754 0.3033 0.0978 + 1146TIP3 H119585 2.591 2.661 0.620 0.4880 2.7880 -0.7030 + 1146TIP3 H219586 2.612 2.673 0.770 0.5767 0.4789 -0.4981 + 1147TIP3 OH219587 1.630 0.229 1.051 0.6884 -0.4363 -0.2025 + 1147TIP3 H119588 1.698 0.296 1.058 1.1106 -0.8739 -0.0161 + 1147TIP3 H219589 1.653 0.164 1.118 -0.3981 -0.1781 0.4385 + 1148TIP3 OH219590 5.214 0.506 5.278 0.2882 0.3820 -0.3073 + 1148TIP3 H119591 5.201 0.481 5.186 1.6850 0.4600 -0.5420 + 1148TIP3 H219592 5.149 0.455 5.326 1.5733 -2.0424 -0.9947 + 1149TIP3 OH219593 0.272 4.682 0.491 0.6029 0.4277 0.2941 + 1149TIP3 H119594 0.266 4.587 0.480 2.0960 0.5317 -2.6014 + 1149TIP3 H219595 0.298 4.695 0.582 1.4766 -2.0059 0.4489 + 1150TIP3 OH219596 4.520 0.661 5.584 -0.5530 -0.2112 -0.1203 + 1150TIP3 H119597 4.594 0.599 5.580 0.0302 0.2470 2.1882 + 1150TIP3 H219598 4.499 0.678 5.492 0.1997 -2.7019 -0.8586 + 1151TIP3 OH219599 6.053 4.631 0.630 0.0988 -0.1824 -0.6695 + 1151TIP3 H119600 6.117 4.565 0.656 -0.7644 -0.5021 0.7600 + 1151TIP3 H219601 6.049 4.692 0.704 0.0991 0.8950 -1.5202 + 1152TIP3 OH219602 6.246 3.752 5.314 -0.0832 0.3467 -0.0630 + 1152TIP3 H119603 6.310 3.690 5.279 -1.0868 -0.6070 -0.2513 + 1152TIP3 H219604 6.187 3.770 5.240 -0.2179 0.9894 0.1915 + 1153TIP3 OH219605 6.820 2.679 5.997 -0.7310 -0.4823 -0.0654 + 1153TIP3 H119606 6.873 2.636 5.930 1.0015 0.3602 0.7144 + 1153TIP3 H219607 6.815 2.616 6.068 2.5056 0.7144 1.4246 + 1154TIP3 OH219608 0.332 2.901 0.677 -0.4589 0.5096 0.0267 + 1154TIP3 H119609 0.417 2.935 0.649 1.0298 -2.2290 0.7921 + 1154TIP3 H219610 0.321 2.933 0.766 -0.2393 0.8810 -0.0770 + 1155TIP3 OH219611 1.486 1.065 5.960 -0.1430 -0.0737 0.1969 + 1155TIP3 H119612 1.501 1.031 5.871 2.0662 -1.5294 1.0391 + 1155TIP3 H219613 1.499 1.159 5.952 0.2939 -0.2155 -0.9765 + 1156TIP3 OH219614 5.504 5.775 4.965 0.0010 -0.2805 0.1244 + 1156TIP3 H119615 5.571 5.711 4.991 -1.2284 -2.0910 -0.9282 + 1156TIP3 H219616 5.485 5.753 4.873 -1.7105 0.4725 0.2614 + 1157TIP3 OH219617 0.056 3.216 0.508 -0.5195 0.2362 -1.0048 + 1157TIP3 H119618 6.880 3.190 0.498 0.1103 -1.8486 -1.8653 + 1157TIP3 H219619 0.071 3.218 0.602 -1.1454 -0.6435 -0.8753 + 1158TIP3 OH219620 3.154 3.497 5.386 0.2378 0.4565 0.3137 + 1158TIP3 H119621 3.141 3.520 5.294 -1.4154 -0.1946 0.3537 + 1158TIP3 H219622 3.218 3.560 5.418 0.6613 0.8434 -1.2194 + 1159TIP3 OH219623 5.800 0.604 6.245 0.2456 -0.1372 0.5628 + 1159TIP3 H119624 5.708 0.618 6.264 0.1334 0.4697 -0.3839 + 1159TIP3 H219625 5.840 0.691 6.248 0.3319 -0.0788 -1.2888 + 1160TIP3 OH219626 6.776 6.077 5.414 0.5811 0.3453 -0.0627 + 1160TIP3 H119627 6.854 6.117 5.453 0.1032 0.5317 0.7234 + 1160TIP3 H219628 6.810 6.020 5.345 1.4772 -0.1816 0.7940 + 1161TIP3 OH219629 6.481 2.475 1.416 0.0875 -0.0160 -0.8681 + 1161TIP3 H119630 6.545 2.458 1.486 0.0773 -1.8623 -1.2556 + 1161TIP3 H219631 6.400 2.494 1.463 0.4558 0.3872 -0.3773 + 1162TIP3 OH219632 1.426 6.188 6.012 -0.0404 -0.1911 0.2820 + 1162TIP3 H119633 1.339 6.215 6.041 0.0215 0.7942 -0.4059 + 1162TIP3 H219634 1.419 6.092 6.005 -0.8701 -0.1880 0.8373 + 1163TIP3 OH219635 4.150 1.554 0.094 0.6508 -0.1831 -0.0649 + 1163TIP3 H119636 4.180 1.464 0.101 2.4703 0.3004 -1.0873 + 1163TIP3 H219637 4.212 1.604 0.146 -0.4545 0.4904 0.6579 + 1164TIP3 OH219638 2.346 5.134 4.662 -0.6136 -0.0652 -0.1540 + 1164TIP3 H119639 2.407 5.062 4.650 2.1131 1.8532 1.0407 + 1164TIP3 H219640 2.365 5.194 4.590 1.2861 1.9968 1.9057 + 1165TIP3 OH219641 6.654 1.416 6.197 0.4677 -0.7873 0.0441 + 1165TIP3 H119642 6.602 1.477 6.249 -1.1954 0.0546 -2.4408 + 1165TIP3 H219643 6.722 1.470 6.157 -1.1058 -0.4060 -2.2905 + 1166TIP3 OH219644 2.950 3.439 1.010 -0.4875 0.2181 -0.4589 + 1166TIP3 H119645 2.909 3.524 1.028 0.4815 0.7383 -0.5860 + 1166TIP3 H219646 2.936 3.388 1.090 -2.0085 0.0930 -0.7762 + 1167TIP3 OH219647 3.737 2.163 0.331 0.2257 0.6066 0.6174 + 1167TIP3 H119648 3.741 2.098 0.401 -0.6805 0.8222 0.8767 + 1167TIP3 H219649 3.826 2.198 0.326 1.0073 -1.3712 -0.2294 + 1168TIP3 OH219650 1.614 1.130 1.764 -0.4340 -0.1403 -0.6742 + 1168TIP3 H119651 1.704 1.109 1.789 -0.6934 -1.3721 -0.7558 + 1168TIP3 H219652 1.612 1.115 1.669 -0.5633 0.5161 -0.7808 + 1169TIP3 OH219653 4.646 2.224 0.959 0.7505 -0.0148 0.3388 + 1169TIP3 H119654 4.560 2.189 0.981 0.1478 0.6976 -0.7372 + 1169TIP3 H219655 4.688 2.240 1.043 -0.2694 -0.1392 0.8915 + 1170TIP3 OH219656 0.072 2.661 1.226 -0.7110 -0.1071 0.5225 + 1170TIP3 H119657 0.138 2.593 1.238 -0.7822 -0.4509 -0.8926 + 1170TIP3 H219658 0.079 2.715 1.305 -0.3888 -1.5119 1.4791 + 1171TIP3 OH219659 6.215 1.143 5.007 -0.4590 0.4640 -0.5150 + 1171TIP3 H119660 6.189 1.086 4.935 -1.3574 0.3131 -0.0879 + 1171TIP3 H219661 6.251 1.084 5.073 -0.4768 0.4941 -0.4779 + 1172TIP3 OH219662 5.839 1.970 5.784 -0.3324 -0.0549 0.1284 + 1172TIP3 H119663 5.759 2.022 5.783 0.0094 0.4905 0.3547 + 1172TIP3 H219664 5.908 2.032 5.760 -0.0072 -0.5672 -0.2658 + 1173TIP3 OH219665 1.870 0.680 5.838 -0.5848 -0.4984 -0.0143 + 1173TIP3 H119666 1.834 0.692 5.750 0.3582 -1.0155 -0.4921 + 1173TIP3 H219667 1.898 0.588 5.839 1.1349 -0.0048 0.1559 + 1174TIP3 OH219668 2.001 4.409 0.828 0.1290 -0.1855 0.5246 + 1174TIP3 H119669 1.913 4.427 0.796 0.7815 -0.0396 -1.2725 + 1174TIP3 H219670 2.002 4.315 0.843 0.1251 -0.4346 -0.9544 + 1175TIP3 OH219671 6.456 4.325 0.435 -0.1682 -0.0138 -0.4336 + 1175TIP3 H119672 6.524 4.305 0.370 -0.0742 -0.1865 -0.2804 + 1175TIP3 H219673 6.481 4.276 0.513 -0.6454 -0.3338 -0.4777 + 1176TIP3 OH219674 3.807 3.948 0.440 0.0859 0.1272 0.6663 + 1176TIP3 H119675 3.767 4.009 0.377 0.7311 -0.5263 -0.4011 + 1176TIP3 H219676 3.901 3.959 0.427 0.2141 -0.6769 0.8710 + 1177TIP3 OH219677 4.012 1.762 6.350 0.1365 0.0333 0.2285 + 1177TIP3 H119678 4.001 1.727 6.261 4.1665 1.9838 -1.2840 + 1177TIP3 H219679 4.073 1.701 6.392 2.1393 1.6167 -0.2098 + 1178TIP3 OH219680 3.275 1.879 5.040 0.8884 0.2254 -0.7168 + 1178TIP3 H119681 3.292 1.832 4.959 1.3686 0.7705 -0.9426 + 1178TIP3 H219682 3.330 1.835 5.105 -1.2831 -1.7695 -0.0941 + 1179TIP3 OH219683 0.487 0.497 1.625 -0.4566 0.0503 0.0393 + 1179TIP3 H119684 0.516 0.445 1.551 1.4819 0.7507 0.2264 + 1179TIP3 H219685 0.522 0.585 1.607 -0.9792 0.5129 1.1909 + 1180TIP3 OH219686 3.094 1.205 0.803 -0.1713 0.3328 -0.0794 + 1180TIP3 H119687 3.077 1.117 0.771 0.8245 -0.6683 1.8840 + 1180TIP3 H219688 3.064 1.203 0.894 0.1611 1.9226 0.0904 + 1181TIP3 OH219689 1.897 6.267 5.536 0.0281 -0.4582 -0.3103 + 1181TIP3 H119690 1.868 6.279 5.446 2.3271 -2.6647 -1.4303 + 1181TIP3 H219691 1.855 6.340 5.584 -2.6656 -0.2310 -2.7423 + 1182TIP3 OH219692 3.781 6.495 0.805 0.4008 -0.3381 -0.7000 + 1182TIP3 H119693 3.839 6.512 0.879 -0.3768 1.5163 -0.4513 + 1182TIP3 H219694 3.707 6.447 0.844 0.6491 -0.6113 -0.5607 + 1183TIP3 OH219695 5.255 4.439 4.012 0.0485 0.3565 -0.1327 + 1183TIP3 H119696 5.225 4.490 3.936 0.3018 0.7591 0.0356 + 1183TIP3 H219697 5.332 4.487 4.044 1.5762 -1.2410 -1.2159 + 1184TIP3 OH219698 5.366 3.964 6.288 -0.1741 -0.1169 -0.1482 + 1184TIP3 H119699 5.307 3.997 6.355 -0.1325 -1.1640 0.4312 + 1184TIP3 H219700 5.355 3.869 6.291 -1.5250 -0.1131 -2.8999 + 1185TIP3 OH219701 2.268 2.437 5.795 -0.1971 0.1671 -0.5226 + 1185TIP3 H119702 2.334 2.447 5.726 -0.9495 1.5930 -1.0570 + 1185TIP3 H219703 2.315 2.393 5.866 0.4984 -1.7728 -2.0569 + 1186TIP3 OH219704 2.243 4.146 0.782 0.1622 0.4240 -0.0376 + 1186TIP3 H119705 2.261 4.238 0.765 0.2960 0.1619 -1.5076 + 1186TIP3 H219706 2.288 4.127 0.864 1.0374 1.4126 -0.2625 + 1187TIP3 OH219707 3.020 4.355 6.316 0.2450 -0.3421 -0.3525 + 1187TIP3 H119708 3.015 4.260 6.314 -0.4819 -0.2919 -1.0132 + 1187TIP3 H219709 3.030 4.376 6.409 -5.6196 -0.8236 0.7677 + 1188TIP3 OH219710 1.130 0.273 6.157 -0.0039 -0.7089 -0.1876 + 1188TIP3 H119711 1.106 0.333 6.227 0.4486 0.7780 -1.2599 + 1188TIP3 H219712 1.224 0.287 6.145 -0.0921 -0.8598 -1.1478 + 1189TIP3 OH219713 1.150 4.604 5.924 -0.8593 -0.0556 0.0827 + 1189TIP3 H119714 1.194 4.521 5.907 0.3639 0.5834 -0.0516 + 1189TIP3 H219715 1.109 4.593 6.009 -1.4824 -1.0867 -0.3316 + 1190TIP3 OH219716 4.277 1.776 0.624 0.0740 0.2964 0.0931 + 1190TIP3 H119717 4.254 1.813 0.709 -0.8705 2.2177 -0.9319 + 1190TIP3 H219718 4.366 1.743 0.636 0.2660 1.2613 1.5999 + 1191TIP3 OH219719 1.158 6.729 6.096 0.1503 0.0724 0.0455 + 1191TIP3 H119720 1.163 6.679 6.014 -0.6903 2.0215 -1.2776 + 1191TIP3 H219721 1.066 6.726 6.121 0.1460 0.6455 0.1243 + 1192TIP3 OH219722 3.882 0.817 0.078 -0.3909 0.5219 0.0436 + 1192TIP3 H119723 3.974 0.794 0.067 -0.9622 -1.2433 -1.8064 + 1192TIP3 H219724 3.851 0.762 0.150 0.0780 1.4915 1.0124 + 1193TIP3 OH219725 1.887 6.320 0.344 0.0501 -0.8157 0.6261 + 1193TIP3 H119726 1.910 6.282 0.259 0.3058 0.0829 0.2776 + 1193TIP3 H219727 1.963 6.375 0.366 -1.0398 0.9169 0.2449 + 1194TIP3 OH219728 3.423 1.226 0.479 0.2817 -0.3733 -0.3282 + 1194TIP3 H119729 3.357 1.171 0.437 0.6507 -0.2099 -1.1422 + 1194TIP3 H219730 3.387 1.246 0.565 0.4152 -2.4641 0.2834 + 1195TIP3 OH219731 5.904 1.620 0.243 -0.1170 0.4190 -0.3851 + 1195TIP3 H119732 5.940 1.567 0.173 1.0405 0.9311 -0.1942 + 1195TIP3 H219733 5.850 1.560 0.294 0.6214 -0.4042 -0.5691 + 1196TIP3 OH219734 4.769 0.490 1.029 0.1886 0.2149 0.1175 + 1196TIP3 H119735 4.677 0.464 1.020 0.3145 -0.3514 0.4358 + 1196TIP3 H219736 4.767 0.566 1.087 -0.2209 1.2031 -1.1427 + 1197TIP3 OH219737 2.521 1.314 1.398 0.2128 -0.0806 0.0110 + 1197TIP3 H119738 2.501 1.340 1.488 2.3655 -2.0551 1.1595 + 1197TIP3 H219739 2.595 1.368 1.373 -0.8204 0.9687 -0.9107 + 1198TIP3 OH219740 2.953 1.584 6.359 0.1174 0.3666 0.1925 + 1198TIP3 H119741 2.977 1.536 6.279 0.6076 -1.0134 1.1367 + 1198TIP3 H219742 2.884 1.531 6.399 1.0551 0.1226 1.5355 + 1199TIP3 OH219743 1.789 1.335 0.973 0.0326 0.2911 -0.2817 + 1199TIP3 H119744 1.756 1.292 1.052 -0.9631 1.7747 0.1277 + 1199TIP3 H219745 1.855 1.396 1.005 0.5020 0.0391 -0.7433 + 1200TIP3 OH219746 5.502 3.001 4.335 -0.5985 0.0400 0.1978 + 1200TIP3 H119747 5.430 2.944 4.306 0.0922 -0.8467 0.1858 + 1200TIP3 H219748 5.570 2.941 4.364 -0.1855 0.8842 1.0298 + 1201TIP3 OH219749 6.420 3.566 5.170 -0.0441 -0.6281 -0.4931 + 1201TIP3 H119750 6.466 3.483 5.178 1.7149 0.2451 -0.9858 + 1201TIP3 H219751 6.390 3.568 5.079 2.5335 0.4988 -1.3999 + 1202TIP3 OH219752 4.643 0.426 5.863 0.3226 0.4155 0.3421 + 1202TIP3 H119753 4.712 0.477 5.821 0.1741 0.3259 -0.0123 + 1202TIP3 H219754 4.666 0.427 5.956 1.0685 -0.0256 0.1695 + 1203TIP3 OH219755 1.318 2.402 1.248 0.2482 -0.1283 -1.0068 + 1203TIP3 H119756 1.258 2.405 1.323 0.3847 -0.7339 -0.8661 + 1203TIP3 H219757 1.402 2.376 1.285 0.6980 1.0681 -1.1525 + 1204TIP3 OH219758 0.099 0.881 1.146 0.5686 -0.1674 -0.4369 + 1204TIP3 H119759 0.046 0.923 1.215 -0.7241 1.2050 -2.1823 + 1204TIP3 H219760 0.179 0.855 1.191 -0.5453 -0.0855 1.7805 + 1205TIP3 OH219761 2.458 1.059 1.562 -0.9232 0.1702 0.0285 + 1205TIP3 H119762 2.543 1.015 1.557 -1.2946 -0.7111 0.9501 + 1205TIP3 H219763 2.463 1.130 1.499 0.1466 -0.4785 -0.6462 + 1206TIP3 OH219764 5.561 4.232 5.896 0.2418 0.2907 0.2388 + 1206TIP3 H119765 5.587 4.219 5.804 -0.4338 -1.9030 0.3126 + 1206TIP3 H219766 5.568 4.326 5.909 0.1404 0.6890 -2.1328 + 1207TIP3 OH219767 1.962 0.175 5.808 -0.0289 0.5203 -0.6688 + 1207TIP3 H119768 2.028 0.235 5.775 -0.3486 1.8781 0.9923 + 1207TIP3 H219769 1.948 0.112 5.738 3.1689 0.0514 -1.0020 + 1208TIP3 OH219770 6.230 6.213 4.663 -0.4951 -0.5855 -0.3457 + 1208TIP3 H119771 6.237 6.201 4.568 0.1972 1.7769 -0.6602 + 1208TIP3 H219772 6.151 6.265 4.675 -1.1923 -1.7874 0.5215 + 1209TIP3 OH219773 3.179 2.854 1.723 0.1317 0.0157 -0.0009 + 1209TIP3 H119774 3.255 2.796 1.730 2.1407 2.2894 -1.4128 + 1209TIP3 H219775 3.192 2.919 1.792 0.0678 1.0069 -0.8874 + 1210TIP3 OH219776 5.773 6.310 5.350 0.0091 0.3774 0.3166 + 1210TIP3 H119777 5.729 6.357 5.280 -2.8636 1.2019 2.4615 + 1210TIP3 H219778 5.833 6.374 5.388 0.0181 0.6006 -0.0690 + 1211TIP3 OH219779 1.466 4.250 5.570 -0.1350 0.3548 1.1021 + 1211TIP3 H119780 1.556 4.219 5.565 -0.1265 0.4743 0.4711 + 1211TIP3 H219781 1.456 4.280 5.660 0.8405 1.4768 0.8529 + 1212TIP3 OH219782 5.504 4.830 0.838 0.7647 0.1272 -0.3534 + 1212TIP3 H119783 5.453 4.900 0.797 -1.7393 -2.2196 -1.5973 + 1212TIP3 H219784 5.440 4.780 0.888 2.1091 -2.1310 -0.7509 + 1213TIP3 OH219785 3.421 0.561 1.692 0.1654 0.2023 -0.1019 + 1213TIP3 H119786 3.501 0.576 1.641 -0.1789 -0.2260 -0.7714 + 1213TIP3 H219787 3.420 0.467 1.707 0.1380 0.2960 0.4976 + 1214TIP3 OH219788 3.019 2.395 0.029 0.2093 -0.2057 -0.4571 + 1214TIP3 H119789 2.943 2.343 0.054 -0.3983 -0.2225 -2.2035 + 1214TIP3 H219790 2.983 2.480 0.006 0.9206 0.2617 0.1073 + 1215TIP3 OH219791 1.239 6.655 5.718 0.3276 -0.0552 0.0148 + 1215TIP3 H119792 1.200 6.588 5.774 0.5252 -1.3545 -1.3431 + 1215TIP3 H219793 1.319 6.614 5.684 -0.2522 0.3103 -1.9410 + 1216TIP3 OH219794 5.698 2.575 6.146 0.4995 -1.1274 0.3662 + 1216TIP3 H119795 5.629 2.556 6.210 0.1210 0.1472 0.3649 + 1216TIP3 H219796 5.663 2.646 6.093 1.4761 -1.0515 -0.2038 + 1217TIP3 OH219797 6.228 3.837 1.179 -0.8985 0.2596 0.4892 + 1217TIP3 H119798 6.281 3.903 1.134 -0.0863 -0.2487 0.6926 + 1217TIP3 H219799 6.259 3.838 1.269 -1.5726 0.2949 0.7296 + 1218TIP3 OH219800 0.817 2.206 6.355 -0.1036 -0.0037 0.5264 + 1218TIP3 H119801 0.879 2.186 0.013 1.2510 0.6910 -0.4147 + 1218TIP3 H219802 0.746 2.253 6.397 -0.2921 -1.3270 1.7417 + 1219TIP3 OH219803 5.094 2.191 0.187 0.1690 -0.6636 -0.1527 + 1219TIP3 H119804 5.149 2.183 0.109 -0.1038 -0.6634 -0.3459 + 1219TIP3 H219805 5.043 2.109 0.189 -0.9875 0.0137 -0.8722 + 1220TIP3 OH219806 1.251 4.754 1.081 -0.1692 -0.3960 0.0417 + 1220TIP3 H119807 1.322 4.745 1.145 -0.4486 -0.8120 0.2958 + 1220TIP3 H219808 1.174 4.775 1.133 -0.4964 -1.1819 -0.1012 + 1221TIP3 OH219809 4.817 0.715 0.304 0.2721 -0.8344 -0.3182 + 1221TIP3 H119810 4.816 0.681 0.393 0.7565 0.2628 0.1232 + 1221TIP3 H219811 4.782 0.803 0.312 -1.4401 -1.3631 -1.5181 + 1222TIP3 OH219812 4.679 3.642 5.147 0.4114 -0.3821 -0.1304 + 1222TIP3 H119813 4.629 3.567 5.179 -0.7038 0.6653 0.7059 + 1222TIP3 H219814 4.648 3.656 5.058 -0.1802 -0.2590 0.0907 + 1223TIP3 OH219815 5.561 3.739 5.344 0.3257 -0.1786 0.5052 + 1223TIP3 H119816 5.592 3.751 5.255 0.8196 -1.2954 0.4964 + 1223TIP3 H219817 5.469 3.714 5.335 0.4824 -0.6945 0.2656 + 1224TIP3 OH219818 0.754 1.625 1.103 0.2397 0.4493 -0.2774 + 1224TIP3 H119819 0.798 1.708 1.124 2.0336 -0.7142 0.8113 + 1224TIP3 H219820 0.825 1.566 1.078 -0.7957 -1.2739 0.7109 + 1225TIP3 OH219821 1.924 2.697 1.466 -0.6442 0.8902 0.2954 + 1225TIP3 H119822 1.905 2.610 1.501 1.0527 0.1436 -0.5534 + 1225TIP3 H219823 1.961 2.744 1.540 0.9207 0.0101 0.1090 + 1226TIP3 OH219824 3.626 6.549 1.357 0.3855 -0.3026 -0.1570 + 1226TIP3 H119825 3.669 6.531 1.441 1.8850 1.7473 -0.3863 + 1226TIP3 H219826 3.693 6.596 1.306 -1.8406 2.3840 -0.8548 + 1227TIP3 OH219827 6.717 0.712 0.133 -0.0833 -0.2754 0.0350 + 1227TIP3 H119828 6.788 0.650 0.116 1.4413 1.2073 0.6807 + 1227TIP3 H219829 6.646 0.659 0.170 1.0162 -1.6776 0.1893 + 1228TIP3 OH219830 2.048 3.377 6.006 -0.5071 -0.3689 0.2669 + 1228TIP3 H119831 2.028 3.466 5.978 -0.7409 -0.0730 1.3264 + 1228TIP3 H219832 2.068 3.330 5.925 1.0888 1.0080 -0.1770 + 1229TIP3 OH219833 1.256 5.337 0.077 -0.4395 -0.4070 -0.5132 + 1229TIP3 H119834 1.341 5.294 0.076 0.1793 0.7031 -2.8720 + 1229TIP3 H219835 1.258 5.396 0.002 -2.9053 0.4530 -0.0055 + 1230TIP3 OH219836 5.686 2.987 5.128 0.3288 -0.0021 -0.0157 + 1230TIP3 H119837 5.591 2.992 5.139 0.3789 -1.5674 1.6152 + 1230TIP3 H219838 5.701 3.018 5.039 -1.7293 0.1231 -0.3778 + 1231TIP3 OH219839 4.513 0.406 0.991 0.2449 -0.7265 -0.2064 + 1231TIP3 H119840 4.483 0.315 0.990 1.5691 -1.1778 -1.1967 + 1231TIP3 H219841 4.432 0.458 0.991 -0.5247 -1.8833 -0.7542 + 1232TIP3 OH219842 5.811 4.993 4.763 -0.2540 -0.3923 0.0140 + 1232TIP3 H119843 5.868 5.069 4.746 0.3353 -0.3207 2.0459 + 1232TIP3 H219844 5.828 4.934 4.690 2.7505 -0.5190 0.6716 + 1233TIP3 OH219845 4.264 6.603 1.323 -0.1459 -0.8276 0.3950 + 1233TIP3 H119846 4.319 6.525 1.314 1.1057 -0.0101 0.8769 + 1233TIP3 H219847 4.325 6.675 1.338 -0.8714 1.0166 -3.9523 + 1234TIP3 OH219848 4.679 2.054 0.077 -0.3677 -0.3570 -0.2100 + 1234TIP3 H119849 4.746 2.013 0.132 0.2028 -1.2736 -1.5531 + 1234TIP3 H219850 4.706 2.146 0.070 -0.6690 -0.1190 1.3386 + 1235TIP3 OH219851 0.524 2.908 0.014 0.0091 -0.1133 -0.2051 + 1235TIP3 H119852 0.472 2.973 0.062 -1.0007 -1.2228 0.2718 + 1235TIP3 H219853 0.461 2.840 6.402 0.7350 -0.1793 -2.0864 + 1236TIP3 OH219854 5.977 2.774 0.749 0.2345 -0.5017 0.5552 + 1236TIP3 H119855 6.018 2.691 0.772 1.9779 -0.5192 -2.0702 + 1236TIP3 H219856 6.051 2.834 0.735 -0.6931 0.2523 -1.7035 + 1237TIP3 OH219857 0.918 5.460 4.617 0.3329 -0.1892 0.1292 + 1237TIP3 H119858 0.827 5.487 4.603 0.1604 -1.0905 -0.6446 + 1237TIP3 H219859 0.917 5.408 4.697 0.5576 1.4909 1.2769 + 1238TIP3 OH219860 5.412 4.526 0.468 -0.0904 0.3236 -0.0539 + 1238TIP3 H119861 5.497 4.569 0.459 -0.4416 0.8553 -0.8434 + 1238TIP3 H219862 5.369 4.573 0.540 -0.2670 0.9800 -0.5744 + 1239TIP3 OH219863 2.524 1.464 5.576 -0.3675 0.3058 -0.0824 + 1239TIP3 H119864 2.567 1.512 5.505 -1.3231 0.9275 -0.2578 + 1239TIP3 H219865 2.468 1.528 5.619 0.0228 -0.1251 1.1084 + 1240TIP3 OH219866 2.650 4.133 0.191 0.1122 0.0738 0.0351 + 1240TIP3 H119867 2.711 4.194 0.149 -0.7610 -0.0653 -1.4937 + 1240TIP3 H219868 2.648 4.162 0.282 1.4430 0.8997 -0.1570 + 1241TIP3 OH219869 5.090 3.009 0.263 0.4251 0.6018 0.0864 + 1241TIP3 H119870 5.065 3.072 0.331 -2.5872 -1.1550 0.7813 + 1241TIP3 H219871 5.017 3.010 0.201 0.9321 -1.2224 -0.6173 + 1242TIP3 OH219872 6.512 4.737 4.605 -0.0537 -0.5139 0.5066 + 1242TIP3 H119873 6.517 4.662 4.546 2.6203 -0.4498 0.4985 + 1242TIP3 H219874 6.456 4.708 4.677 -0.7889 -1.7299 -0.5208 + 1243TIP3 OH219875 4.412 4.804 0.850 0.4482 -0.2228 -0.2523 + 1243TIP3 H119876 4.491 4.774 0.895 1.2974 -0.2015 -1.6754 + 1243TIP3 H219877 4.372 4.724 0.814 0.9342 -0.0334 -1.2482 + 1244TIP3 OH219878 6.321 3.577 4.916 0.4862 -0.3404 0.0938 + 1244TIP3 H119879 6.403 3.623 4.898 -0.1441 0.8800 0.2403 + 1244TIP3 H219880 6.330 3.494 4.871 1.7535 -0.1712 -0.0009 + 1245TIP3 OH219881 5.347 0.210 5.274 -0.2974 -0.3704 -0.4004 + 1245TIP3 H119882 5.320 0.233 5.185 2.6120 0.5007 -1.1775 + 1245TIP3 H219883 5.377 0.293 5.311 -3.1225 -0.3122 2.1768 + 1246TIP3 OH219884 5.368 5.756 6.203 -0.7108 0.0683 0.4032 + 1246TIP3 H119885 5.418 5.795 6.131 -1.9669 -0.4250 -0.7948 + 1246TIP3 H219886 5.345 5.830 6.260 1.7462 0.2405 1.2793 + 1247TIP3 OH219887 3.314 1.255 5.301 0.1410 0.5814 0.2039 + 1247TIP3 H119888 3.276 1.167 5.301 3.2489 -0.9261 -0.0431 + 1247TIP3 H219889 3.321 1.277 5.208 -1.0995 1.3716 0.2761 + 1248TIP3 OH219890 5.387 4.685 5.892 0.3629 -0.5628 0.2129 + 1248TIP3 H119891 5.461 4.742 5.869 -0.5824 2.3154 3.5092 + 1248TIP3 H219892 5.422 4.626 5.958 0.3843 -1.1502 -0.3189 + 1249TIP3 OH219893 1.009 1.358 0.724 0.0071 -0.3428 0.5002 + 1249TIP3 H119894 0.923 1.329 0.756 -0.3621 -0.9333 -0.9475 + 1249TIP3 H219895 0.999 1.360 0.629 1.7390 -0.8226 0.2826 + 1250TIP3 OH219896 2.350 4.577 0.247 -0.1773 -0.3117 0.6843 + 1250TIP3 H119897 2.257 4.573 0.225 -0.0346 -1.2924 0.1834 + 1250TIP3 H219898 2.380 4.660 0.212 -0.5653 -0.6268 -0.4325 + 1251TIP3 OH219899 4.684 4.242 1.014 0.0282 -0.1504 -0.3360 + 1251TIP3 H119900 4.603 4.253 1.063 0.2869 1.5278 -0.2417 + 1251TIP3 H219901 4.736 4.181 1.067 -1.5475 -2.1377 -0.9409 + 1252TIP3 OH219902 4.422 0.240 5.596 0.3225 0.6697 0.0142 + 1252TIP3 H119903 4.449 0.330 5.611 -1.6360 1.0359 1.7902 + 1252TIP3 H219904 4.486 0.187 5.642 -0.5879 1.3881 2.2195 + 1253TIP3 OH219905 3.832 2.216 1.662 0.0388 0.3437 -0.6920 + 1253TIP3 H119906 3.792 2.169 1.734 0.5451 2.2243 0.9110 + 1253TIP3 H219907 3.918 2.175 1.651 1.3436 2.0277 2.0865 + 1254TIP3 OH219908 1.062 0.560 0.363 -0.5114 0.0254 -0.4875 + 1254TIP3 H119909 1.025 0.504 0.432 2.3637 -0.2138 1.0148 + 1254TIP3 H219910 0.995 0.627 0.348 -1.9401 -0.8908 1.3269 + 1255TIP3 OH219911 4.705 4.349 5.572 0.1223 -0.4399 0.2840 + 1255TIP3 H119912 4.797 4.324 5.582 0.1959 -1.5578 -2.3475 + 1255TIP3 H219913 4.708 4.434 5.529 -0.1302 0.2186 1.5137 + 1256TIP3 OH219914 5.567 2.783 4.627 -0.1142 -0.1155 0.1194 + 1256TIP3 H119915 5.546 2.691 4.615 -1.8234 0.4500 -1.8391 + 1256TIP3 H219916 5.585 2.816 4.539 -1.5012 1.8269 0.4807 + 1257TIP3 OH219917 1.980 3.986 6.197 -0.2449 -0.5730 -0.7509 + 1257TIP3 H119918 2.046 4.043 6.157 -1.0855 0.3225 -0.8956 + 1257TIP3 H219919 1.989 3.903 6.150 0.5810 -0.3772 -0.9564 + 1258TIP3 OH219920 5.290 4.307 4.827 0.1889 0.8088 0.5343 + 1258TIP3 H119921 5.207 4.355 4.827 0.0432 0.6590 -1.8113 + 1258TIP3 H219922 5.356 4.374 4.843 -0.2869 1.1202 1.2553 + 1259TIP3 OH219923 5.470 3.452 5.376 -0.2429 -0.1043 -0.9390 + 1259TIP3 H119924 5.544 3.404 5.415 -0.2938 0.6023 0.0769 + 1259TIP3 H219925 5.492 3.544 5.388 -0.3442 0.1390 -2.4954 + 1260TIP3 OH219926 5.775 6.282 0.342 0.7767 0.2984 0.3694 + 1260TIP3 H119927 5.687 6.320 0.343 0.7535 0.3285 -1.0474 + 1260TIP3 H219928 5.761 6.189 0.357 0.3874 0.1365 -0.8820 + 1261TIP3 OH219929 4.550 4.731 5.686 -0.2685 -0.0771 0.1059 + 1261TIP3 H119930 4.555 4.827 5.693 3.2283 -0.1738 0.8744 + 1261TIP3 H219931 4.487 4.706 5.754 -0.3576 1.6169 0.7111 + 1262TIP3 OH219932 3.826 2.659 6.085 -0.1044 0.0023 0.0326 + 1262TIP3 H119933 3.884 2.589 6.056 -0.0832 0.2546 -0.5458 + 1262TIP3 H219934 3.767 2.674 6.011 -0.3515 0.3385 0.2921 + 1263TIP3 OH219935 4.877 1.741 6.174 0.4789 0.1476 -0.3228 + 1263TIP3 H119936 4.879 1.705 6.085 3.0072 -2.2025 0.5071 + 1263TIP3 H219937 4.793 1.711 6.210 1.7213 -3.9580 -0.2445 + 1264TIP3 OH219938 5.934 1.167 1.559 0.0382 -0.3245 0.2307 + 1264TIP3 H119939 5.984 1.089 1.534 -0.2216 -0.7926 1.1088 + 1264TIP3 H219940 5.970 1.193 1.644 0.1706 0.5658 -0.0855 + 1265TIP3 OH219941 3.679 5.392 4.835 0.0401 0.1525 0.4511 + 1265TIP3 H119942 3.774 5.384 4.833 0.2492 1.3918 2.4973 + 1265TIP3 H219943 3.657 5.401 4.928 -2.0566 0.2346 0.0145 + 1266TIP3 OH219944 4.756 2.165 0.360 0.1498 -0.5839 -0.3414 + 1266TIP3 H119945 4.779 2.160 0.453 0.2100 1.9495 -0.1599 + 1266TIP3 H219946 4.814 2.101 0.318 2.5533 0.5908 0.9845 + 1267TIP3 OH219947 5.924 4.596 4.767 -0.5594 -0.3177 -0.4895 + 1267TIP3 H119948 5.908 4.598 4.673 -1.0366 1.5388 -0.4135 + 1267TIP3 H219949 5.931 4.503 4.789 -1.6259 -0.8189 -2.1500 + 1268TIP3 OH219950 5.401 5.370 4.987 0.4539 0.5602 -0.3950 + 1268TIP3 H119951 5.374 5.305 4.923 1.7070 0.5563 -0.9513 + 1268TIP3 H219952 5.495 5.357 4.996 0.2885 0.3971 1.6465 + 1269TIP3 OH219953 4.122 0.895 5.815 -0.3408 -0.0151 0.2649 + 1269TIP3 H119954 4.187 0.919 5.748 -1.1891 -0.6485 -0.8162 + 1269TIP3 H219955 4.160 0.818 5.858 0.5019 0.7734 0.9648 + 1270TIP3 OH219956 0.625 4.216 5.149 0.0617 0.3022 0.0050 + 1270TIP3 H119957 0.699 4.255 5.102 -0.6310 0.1274 -1.2784 + 1270TIP3 H219958 0.592 4.149 5.090 -0.8298 0.0534 0.7691 + 1271TIP3 OH219959 1.851 1.040 1.628 -0.0764 0.0399 0.6815 + 1271TIP3 H119960 1.839 1.124 1.584 -0.4478 -0.3734 -0.0283 + 1271TIP3 H219961 1.937 1.047 1.669 -0.2975 0.9301 1.0180 + 1272TIP3 OH219962 1.023 1.528 1.029 -0.3402 0.1503 0.2653 + 1272TIP3 H119963 1.114 1.513 1.054 -0.9028 -0.5924 2.0452 + 1272TIP3 H219964 1.013 1.484 0.945 1.8148 3.2406 -1.8209 + 1273TIP3 OH219965 4.347 3.202 0.126 0.6362 -0.1266 0.3442 + 1273TIP3 H119966 4.263 3.222 0.084 -0.0318 2.0016 2.4745 + 1273TIP3 H219967 4.402 3.170 0.055 -1.4272 0.0686 -1.4583 + 1274TIP3 OH219968 3.071 1.335 1.846 0.0103 0.4514 0.2023 + 1274TIP3 H119969 3.015 1.257 1.850 1.0713 -0.3881 -0.6390 + 1274TIP3 H219970 3.011 1.408 1.856 -1.4282 -0.3616 -1.7283 + 1275TIP3 OH219971 6.503 4.524 4.451 -0.1192 -0.4059 -0.3925 + 1275TIP3 H119972 6.546 4.438 4.453 0.7294 0.0098 1.7432 + 1275TIP3 H219973 6.411 4.505 4.465 -0.2764 -1.0925 -2.0951 + 1276TIP3 OH219974 4.523 1.693 0.322 -0.2343 -0.0630 -0.0320 + 1276TIP3 H119975 4.599 1.676 0.265 -1.9966 0.4593 -2.7433 + 1276TIP3 H219976 4.561 1.716 0.407 2.7412 2.1664 -1.7690 + 1277TIP3 OH219977 5.792 1.154 0.394 -0.5096 0.1928 -0.4582 + 1277TIP3 H119978 5.766 1.079 0.447 -0.0314 0.8511 0.7443 + 1277TIP3 H219979 5.885 1.166 0.412 -0.7906 1.6510 0.1253 + 1278TIP3 OH219980 0.410 2.821 1.359 -0.6168 -0.0124 0.8902 + 1278TIP3 H119981 0.427 2.729 1.378 -0.2543 0.1894 1.5864 + 1278TIP3 H219982 0.331 2.843 1.409 0.2127 0.4632 2.0306 + 1279TIP3 OH219983 5.299 6.713 0.539 -0.5481 0.0063 0.2618 + 1279TIP3 H119984 5.206 6.706 0.520 -1.2738 1.9406 2.5891 + 1279TIP3 H219985 5.303 6.747 0.628 2.4262 -1.4949 0.8364 + 1280TIP3 OH219986 4.533 6.630 6.065 -0.1776 0.2075 0.8779 + 1280TIP3 H119987 4.559 6.662 6.151 0.8178 1.6067 0.0954 + 1280TIP3 H219988 4.615 6.621 6.017 -0.7350 -0.3844 0.0214 + 1281TIP3 OH219989 1.304 2.107 1.899 -0.2626 -0.2953 0.1569 + 1281TIP3 H119990 1.222 2.059 1.894 -0.2829 -0.1302 -1.7002 + 1281TIP3 H219991 1.372 2.043 1.878 -0.3247 0.4810 -2.7423 + 1282TIP3 OH219992 4.828 6.454 0.730 0.4953 0.3563 0.1353 + 1282TIP3 H119993 4.884 6.443 0.806 1.8040 -0.3330 -0.8850 + 1282TIP3 H219994 4.813 6.548 0.724 0.6289 0.4427 1.0550 + 1283TIP3 OH219995 6.054 5.720 5.027 -0.0623 -0.4195 0.3092 + 1283TIP3 H119996 6.039 5.687 4.939 -2.2120 0.1967 0.3822 + 1283TIP3 H219997 6.062 5.815 5.017 0.1734 -0.3932 0.7090 + 1284TIP3 OH219998 6.804 0.115 5.707 0.6803 -0.2346 0.2317 + 1284TIP3 H119999 6.752 0.037 5.686 -0.5049 0.2149 1.3864 + 1284TIP3 H220000 6.875 0.113 5.643 0.2979 -1.8866 -0.2070 + 1285TIP3 OH220001 4.259 2.361 1.466 0.1705 0.6456 -0.0265 + 1285TIP3 H120002 4.294 2.448 1.482 1.1233 0.0885 1.0160 + 1285TIP3 H220003 4.282 2.342 1.375 -0.5232 1.6761 -0.4377 + 1286TIP3 OH220004 4.369 0.180 0.718 0.3852 -0.4154 0.1653 + 1286TIP3 H120005 4.288 0.176 0.769 -0.8308 -0.8967 -1.7043 + 1286TIP3 H220006 4.363 0.262 0.669 0.8172 -0.6662 -0.3128 + 1287TIP3 OH220007 0.981 5.982 0.457 -0.1528 -0.2279 0.2784 + 1287TIP3 H120008 1.035 6.040 0.510 2.2929 1.7300 -3.9072 + 1287TIP3 H220009 0.896 6.026 0.452 1.3595 2.7155 -2.0067 + 1288TIP3 OH220010 5.079 5.694 5.870 -0.1925 0.2415 0.0835 + 1288TIP3 H120011 5.148 5.660 5.813 0.0454 -1.7447 1.4462 + 1288TIP3 H220012 5.007 5.716 5.811 0.3919 -0.8504 -1.0811 + 1289TIP3 OH220013 2.678 6.863 0.454 0.1699 -0.1975 0.0135 + 1289TIP3 H120014 2.652 6.797 0.519 0.0916 -1.5008 -1.2796 + 1289TIP3 H220015 2.603 6.868 0.395 1.3988 -1.4019 -1.7560 + 1290TIP3 OH220016 3.280 5.948 5.752 0.5057 -0.8704 -0.3667 + 1290TIP3 H120017 3.337 6.025 5.743 1.8228 -1.4084 2.4561 + 1290TIP3 H220018 3.319 5.882 5.695 -0.1762 0.2182 -2.1969 + 1291TIP3 OH220019 3.423 1.437 5.964 -0.6614 0.3340 -0.3505 + 1291TIP3 H120020 3.510 1.462 5.994 -0.9188 -0.4493 1.1277 + 1291TIP3 H220021 3.435 1.414 5.871 0.7170 0.1644 -0.1488 + 1292TIP3 OH220022 0.056 6.652 5.833 -0.2966 -1.1506 -0.2667 + 1292TIP3 H120023 0.104 6.722 5.788 -0.8562 -0.5753 0.0236 + 1292TIP3 H220024 0.024 6.596 5.762 0.5374 -1.3745 -0.4780 + 1293TIP3 OH220025 6.639 2.560 5.330 0.2731 0.0413 -0.2171 + 1293TIP3 H120026 6.704 2.502 5.288 -0.9147 -0.9879 -0.6907 + 1293TIP3 H220027 6.669 2.648 5.309 0.0334 -0.4166 -2.8459 + 1294TIP3 OH220028 0.213 1.261 0.550 -0.2698 0.1458 -0.0688 + 1294TIP3 H120029 0.294 1.210 0.554 1.4284 2.3567 -2.8418 + 1294TIP3 H220030 0.187 1.271 0.642 2.6349 -0.5775 0.9485 + 1295TIP3 OH220031 1.141 4.244 5.135 -0.1399 0.1202 -0.1197 + 1295TIP3 H120032 1.193 4.263 5.213 -0.0133 0.7083 -0.3425 + 1295TIP3 H220033 1.185 4.169 5.096 0.2628 0.3121 -0.0447 + 1296TIP3 OH220034 0.352 0.257 0.762 0.2447 -0.1229 0.3237 + 1296TIP3 H120035 0.311 0.325 0.816 -0.4048 1.4758 -2.0460 + 1296TIP3 H220036 0.286 0.189 0.756 -0.5455 0.6682 -0.2281 + 1297TIP3 OH220037 1.062 3.364 5.735 0.3137 -0.6230 -1.1053 + 1297TIP3 H120038 1.147 3.370 5.691 -0.4248 2.0361 -2.3533 + 1297TIP3 H220039 1.011 3.437 5.700 -1.5614 -0.4630 1.6030 + 1298TIP3 OH220040 2.059 1.590 5.949 0.5556 -0.4647 -0.2365 + 1298TIP3 H120041 1.990 1.635 5.998 0.8274 0.1917 -0.4599 + 1298TIP3 H220042 2.124 1.567 6.015 -0.2470 -1.8500 0.1286 + 1299TIP3 OH220043 5.180 3.326 5.855 -0.1889 0.5239 0.0895 + 1299TIP3 H120044 5.144 3.259 5.913 -2.1873 1.4385 -0.0141 + 1299TIP3 H220045 5.215 3.277 5.781 -2.3242 -0.4176 -0.3517 + 1300TIP3 OH220046 6.779 6.905 0.615 0.0952 -0.4848 -0.6571 + 1300TIP3 H120047 6.785 0.017 0.707 0.2593 -0.8634 -0.5516 + 1300TIP3 H220048 6.821 6.819 0.613 0.9403 -0.0675 -1.2686 + 1301TIP3 OH220049 6.064 6.154 0.354 -0.1758 0.2784 -0.5657 + 1301TIP3 H120050 6.009 6.079 0.329 0.6823 -1.0189 1.2386 + 1301TIP3 H220051 6.037 6.175 0.444 2.4177 -0.6325 0.5283 + 1302TIP3 OH220052 2.601 5.475 4.488 -0.1392 0.0609 0.1885 + 1302TIP3 H120053 2.534 5.410 4.507 -0.8322 -0.0080 -2.2138 + 1302TIP3 H220054 2.565 5.557 4.521 0.1731 -0.5017 2.0543 + 1303TIP3 OH220055 0.695 5.075 5.363 0.3300 0.0726 -0.1612 + 1303TIP3 H120056 0.711 4.984 5.337 -0.3277 -0.4540 1.2085 + 1303TIP3 H220057 0.742 5.127 5.298 1.0594 -1.2539 -0.7249 + 1304TIP3 OH220058 0.457 4.931 5.872 -0.3907 0.2220 0.0360 + 1304TIP3 H120059 0.496 5.016 5.889 -0.5703 0.1636 0.7539 + 1304TIP3 H220060 0.507 4.896 5.798 1.1986 -0.0108 1.1676 + 1305TIP3 OH220061 4.174 2.712 5.142 -0.1300 -0.3980 -0.5707 + 1305TIP3 H120062 4.160 2.806 5.154 -0.2848 -0.1852 -2.2310 + 1305TIP3 H220063 4.087 2.677 5.121 -0.4531 -1.2716 1.9098 + 1306TIP3 OH220064 5.345 2.447 5.626 0.0908 0.6975 -0.2482 + 1306TIP3 H120065 5.327 2.509 5.697 -1.0532 1.4742 -1.1830 + 1306TIP3 H220066 5.394 2.376 5.669 1.1788 2.0761 0.9084 + 1307TIP3 OH220067 1.635 6.240 0.767 -0.4440 0.5341 -0.3533 + 1307TIP3 H120068 1.702 6.227 0.834 -0.6589 -0.1390 -0.2553 + 1307TIP3 H220069 1.629 6.335 0.756 -1.6503 0.7767 1.8462 + 1308TIP3 OH220070 0.451 6.456 4.636 0.2571 0.3181 -0.4487 + 1308TIP3 H120071 0.481 6.522 4.698 2.8478 -1.0101 -0.1262 + 1308TIP3 H220072 0.404 6.505 4.569 0.0394 2.1682 0.9708 + 1309TIP3 OH220073 5.735 2.635 0.497 0.1272 -0.1313 0.0616 + 1309TIP3 H120074 5.658 2.614 0.550 1.1221 -0.7707 1.3145 + 1309TIP3 H220075 5.797 2.674 0.559 1.1661 -0.4909 -0.7221 + 1310TIP3 OH220076 3.357 3.095 5.231 -0.1613 -0.0488 -0.0280 + 1310TIP3 H120077 3.363 3.178 5.182 -2.1207 0.2281 0.1186 + 1310TIP3 H220078 3.366 3.027 5.164 -2.2964 0.3289 -0.7943 + 1311TIP3 OH220079 3.288 1.409 5.092 0.0428 -0.0898 0.6610 + 1311TIP3 H120080 3.232 1.415 5.015 -0.6622 0.8047 1.2298 + 1311TIP3 H220081 3.338 1.491 5.092 1.3017 -0.8164 0.2311 + 1312TIP3 OH220082 0.876 0.311 5.421 -0.9210 0.0344 0.1587 + 1312TIP3 H120083 0.846 0.222 5.436 -2.2343 0.6967 1.7602 + 1312TIP3 H220084 0.969 0.302 5.400 -0.6574 -1.6094 1.8138 + 1313TIP3 OH220085 1.365 2.062 5.188 -0.1235 -0.5690 -0.0861 + 1313TIP3 H120086 1.396 2.120 5.119 -0.8306 -0.9189 -0.7035 + 1313TIP3 H220087 1.270 2.059 5.177 -0.3599 0.0341 1.4139 + 1314TIP3 OH220088 5.833 5.100 1.399 0.6354 -0.5001 -0.3632 + 1314TIP3 H120089 5.871 5.187 1.411 1.9003 -1.1132 0.1200 + 1314TIP3 H220090 5.759 5.116 1.340 1.3171 0.7854 -0.9245 + 1315TIP3 OH220091 4.382 3.344 1.669 0.1144 -0.4044 0.0828 + 1315TIP3 H120092 4.326 3.421 1.680 -3.0119 -2.4269 -0.1220 + 1315TIP3 H220093 4.469 3.373 1.694 -1.1565 2.8147 1.3096 + 1316TIP3 OH220094 3.630 0.093 0.192 -0.2054 -0.3422 -0.5816 + 1316TIP3 H120095 3.723 0.110 0.207 -0.1281 -1.6543 0.5515 + 1316TIP3 H220096 3.592 0.180 0.177 0.4134 0.8352 3.4333 + 1317TIP3 OH220097 2.009 5.954 5.385 0.3009 0.0272 0.0142 + 1317TIP3 H120098 2.028 6.043 5.354 -2.2908 0.8713 0.6154 + 1317TIP3 H220099 1.923 5.961 5.426 0.6423 -2.4930 1.3408 + 1318TIP3 OH220100 2.440 5.781 5.121 0.7584 1.1857 0.0427 + 1318TIP3 H120101 2.395 5.857 5.159 -0.5756 0.3667 0.1593 + 1318TIP3 H220102 2.374 5.738 5.068 1.2576 -0.3322 0.5946 + 1319TIP3 OH220103 3.845 4.194 0.891 -0.4188 -0.4326 -0.0014 + 1319TIP3 H120104 3.804 4.165 0.972 0.0984 0.3959 0.5746 + 1319TIP3 H220105 3.886 4.278 0.914 0.1129 -0.4080 -1.0034 + 1320TIP3 OH220106 2.229 0.827 5.636 -0.2291 0.0536 -0.6053 + 1320TIP3 H120107 2.151 0.828 5.582 -0.7142 0.5411 0.0877 + 1320TIP3 H220108 2.281 0.901 5.605 -0.5375 0.3735 -0.3673 + 1321TIP3 OH220109 3.113 6.259 5.448 0.1378 0.0551 -0.1098 + 1321TIP3 H120110 3.126 6.351 5.425 -0.9514 0.1709 -0.2877 + 1321TIP3 H220111 3.053 6.261 5.522 -0.6752 -0.5467 -0.7346 + 1322TIP3 OH220112 2.182 5.145 4.875 -0.5016 0.1225 0.2984 + 1322TIP3 H120113 2.246 5.144 4.803 -0.4525 -1.4807 0.3281 + 1322TIP3 H220114 2.101 5.176 4.835 -0.3466 -0.2860 -0.3506 + 1323TIP3 OH220115 0.133 2.563 0.753 -0.5906 -0.0602 -0.3029 + 1323TIP3 H120116 0.145 2.630 0.820 3.2911 1.1512 -1.9245 + 1323TIP3 H220117 0.124 2.481 0.803 -0.4571 1.0668 1.6796 + 1324TIP3 OH220118 1.684 5.007 0.678 -0.2713 0.0054 -0.6662 + 1324TIP3 H120119 1.699 4.968 0.764 0.0535 -0.2418 -0.8333 + 1324TIP3 H220120 1.771 5.040 0.652 -0.8260 2.4133 0.2384 + 1325TIP3 OH220121 1.746 4.434 5.740 0.1395 -0.4389 -0.2060 + 1325TIP3 H120122 1.797 4.394 5.810 -0.7923 -1.3192 -0.0208 + 1325TIP3 H220123 1.740 4.366 5.673 -2.8573 -1.2812 0.8008 + 1326TIP3 OH220124 3.836 1.086 1.584 -0.9808 -0.4565 -0.0497 + 1326TIP3 H120125 3.910 1.136 1.549 -1.9846 -1.5971 -4.4279 + 1326TIP3 H220126 3.794 1.146 1.646 0.6718 2.2098 -1.3324 + 1327TIP3 OH220127 3.744 5.967 5.265 0.2301 -0.2242 0.3407 + 1327TIP3 H120128 3.776 6.052 5.297 1.8625 -0.0614 -1.4927 + 1327TIP3 H220129 3.821 5.927 5.224 -0.8537 -1.9808 -0.0607 + 1328TIP3 OH220130 6.678 5.047 4.144 -0.1347 -0.4895 0.3057 + 1328TIP3 H120131 6.643 4.959 4.150 -1.1954 -0.0220 1.3363 + 1328TIP3 H220132 6.684 5.065 4.050 -0.0965 -1.5718 0.0944 + 1329TIP3 OH220133 1.369 1.916 0.420 0.4227 0.1997 0.1786 + 1329TIP3 H120134 1.293 1.957 0.379 0.4196 -0.2411 -0.2817 + 1329TIP3 H220135 1.349 1.914 0.513 -0.1471 0.0650 0.0601 + 1330TIP3 OH220136 4.999 2.325 1.559 0.7772 -0.2704 0.2996 + 1330TIP3 H120137 5.038 2.411 1.540 -1.7665 0.6633 -1.0930 + 1330TIP3 H220138 4.952 2.338 1.641 1.3126 -0.6782 0.6768 + 1331TIP3 OH220139 2.978 5.963 1.277 -0.2001 0.1961 0.2091 + 1331TIP3 H120140 2.930 5.882 1.295 -2.2222 1.1789 -0.3834 + 1331TIP3 H220141 2.980 6.009 1.362 0.9914 -0.4673 0.5561 + 1332TIP3 OH220142 1.253 3.802 0.167 -0.5041 -0.0186 -0.3824 + 1332TIP3 H120143 1.296 3.747 0.232 2.5162 1.1251 -1.2587 + 1332TIP3 H220144 1.322 3.859 0.133 -2.3199 0.6588 -3.3349 + 1333TIP3 OH220145 0.969 2.139 0.941 -0.0172 -0.3505 -1.0451 + 1333TIP3 H120146 1.051 2.139 0.991 -0.6341 1.3676 0.0235 + 1333TIP3 H220147 0.901 2.120 1.006 -0.5153 -1.7672 -1.9260 + 1334TIP3 OH220148 2.340 1.498 6.351 0.8310 -0.0690 -0.1431 + 1334TIP3 H120149 2.342 1.420 6.406 -0.0851 0.0445 0.0661 + 1334TIP3 H220150 2.293 1.563 6.403 -1.3481 -0.3894 -1.5895 + 1335TIP3 OH220151 2.705 4.915 5.969 0.0683 -0.2571 -0.3662 + 1335TIP3 H120152 2.621 4.960 5.979 0.1838 -0.0428 -0.3635 + 1335TIP3 H220153 2.681 4.822 5.964 -0.5076 -0.0639 -3.8682 + 1336TIP3 OH220154 1.938 4.638 1.413 0.0173 0.4365 0.5052 + 1336TIP3 H120155 1.846 4.623 1.394 0.2609 -0.3089 -0.1233 + 1336TIP3 H220156 1.968 4.558 1.457 0.2098 0.9312 1.2944 + 1337TIP3 OH220157 3.635 0.543 0.619 -0.7465 -0.0078 0.8721 + 1337TIP3 H120158 3.698 0.477 0.649 -2.1989 -0.7516 2.5062 + 1337TIP3 H220159 3.666 0.625 0.657 -0.2246 -0.1819 0.8283 + 1338TIP3 OH220160 0.473 5.886 0.583 -0.4959 -0.4555 0.7280 + 1338TIP3 H120161 0.508 5.812 0.633 0.5086 -0.7557 -0.3887 + 1338TIP3 H220162 0.466 5.854 0.493 -2.6037 -0.0352 0.6728 + 1339TIP3 OH220163 4.195 6.547 0.746 0.4034 -0.4175 -0.2517 + 1339TIP3 H120164 4.289 6.565 0.750 0.1497 0.8230 1.1886 + 1339TIP3 H220165 4.178 6.492 0.823 -0.2660 0.7111 0.4527 + 1340TIP3 OH220166 4.682 1.486 5.029 -0.0599 -0.3590 0.4041 + 1340TIP3 H120167 4.751 1.450 4.975 -0.7563 -0.6143 -0.3351 + 1340TIP3 H220168 4.642 1.410 5.072 -0.5151 -0.3179 0.0630 + 1341TIP3 OH220169 4.267 6.635 4.994 0.3419 0.2383 0.1984 + 1341TIP3 H120170 4.213 6.707 4.961 2.8037 1.2310 -1.9587 + 1341TIP3 H220171 4.229 6.556 4.956 0.3859 0.9242 -1.3366 + 1342TIP3 OH220172 6.834 1.651 0.324 -0.2366 0.2018 0.2440 + 1342TIP3 H120173 6.903 1.717 0.329 -1.8357 1.9866 0.2264 + 1342TIP3 H220174 6.820 1.638 0.230 0.6939 -0.9023 0.2359 + 1343TIP3 OH220175 4.139 3.303 5.460 -0.0371 -0.0528 -0.2614 + 1343TIP3 H120176 4.205 3.340 5.401 0.4578 1.0587 0.9217 + 1343TIP3 H220177 4.076 3.260 5.402 -0.0107 1.6724 -1.6684 + 1344TIP3 OH220178 4.951 6.265 0.483 -0.0578 0.0906 0.6567 + 1344TIP3 H120179 4.939 6.280 0.577 -1.6016 0.3770 0.4330 + 1344TIP3 H220180 4.956 6.170 0.474 2.0349 0.0899 1.2082 + 1345TIP3 OH220181 6.349 1.863 6.020 -0.2429 -0.4728 -0.1759 + 1345TIP3 H120182 6.268 1.852 5.970 0.6579 0.4340 -1.9289 + 1345TIP3 H220183 6.320 1.898 6.105 -1.6141 1.2177 -1.2766 + 1346TIP3 OH220184 3.842 4.364 5.854 0.0030 0.0224 -0.2167 + 1346TIP3 H120185 3.804 4.447 5.882 0.4118 0.2835 -0.4125 + 1346TIP3 H220186 3.913 4.390 5.795 -0.0330 -0.4771 -0.4775 + 1347TIP3 OH220187 5.431 3.704 5.658 0.0595 0.3229 0.2573 + 1347TIP3 H120188 5.405 3.633 5.599 0.5796 -0.1557 0.5991 + 1347TIP3 H220189 5.445 3.661 5.742 -0.8090 1.0222 0.7726 + 1348TIP3 OH220190 1.758 3.050 1.354 0.3343 0.1385 -0.5356 + 1348TIP3 H120191 1.799 3.059 1.440 0.4418 0.4752 -0.6188 + 1348TIP3 H220192 1.664 3.050 1.372 0.3261 -3.0623 -0.1024 + 1349TIP3 OH220193 0.086 0.618 1.043 -0.3758 0.7251 0.2047 + 1349TIP3 H120194 0.071 0.704 1.083 0.5559 0.2788 1.6073 + 1349TIP3 H220195 0.172 0.592 1.076 -0.2880 -0.3921 -0.8621 + 1350TIP3 OH220196 5.316 4.939 0.039 0.0399 -0.7796 0.0473 + 1350TIP3 H120197 5.393 4.989 0.068 -0.4235 0.0387 -0.1164 + 1350TIP3 H220198 5.255 5.005 0.006 -1.7675 -1.1357 2.4229 + 1351TIP3 OH220199 3.389 2.819 1.013 -0.5028 0.2480 0.2868 + 1351TIP3 H120200 3.395 2.735 0.966 -0.3440 1.7270 -2.5311 + 1351TIP3 H220201 3.313 2.863 0.974 -0.0736 1.7848 1.1120 + 1352TIP3 OH220202 1.838 4.148 0.395 -0.4243 -0.4208 -0.2254 + 1352TIP3 H120203 1.862 4.233 0.432 -0.7283 0.0061 -0.9924 + 1352TIP3 H220204 1.917 4.117 0.351 -0.7050 0.1202 -1.1407 + 1353TIP3 OH220205 6.371 1.200 5.842 0.0930 0.2844 -0.5623 + 1353TIP3 H120206 6.324 1.260 5.785 -1.1275 0.5830 0.6977 + 1353TIP3 H220207 6.372 1.117 5.795 0.7607 0.9758 -1.8037 + 1354TIP3 OH220208 1.666 2.938 5.456 -0.4516 -0.3788 0.7533 + 1354TIP3 H120209 1.579 2.977 5.452 -0.0183 0.4837 -1.3221 + 1354TIP3 H220210 1.658 2.857 5.406 0.4634 0.8989 -1.5887 + 1355TIP3 OH220211 4.487 2.402 5.392 0.2349 -0.2861 0.1280 + 1355TIP3 H120212 4.393 2.392 5.378 0.1217 1.4982 -0.7122 + 1355TIP3 H220213 4.495 2.480 5.447 1.2146 -0.6531 0.5239 + 1356TIP3 OH220214 2.049 5.458 5.628 -0.7087 -0.6861 -0.0714 + 1356TIP3 H120215 2.017 5.482 5.715 0.5999 -0.7076 0.4329 + 1356TIP3 H220216 2.060 5.363 5.631 1.5984 -0.4632 0.5814 + 1357TIP3 OH220217 5.131 3.744 6.087 -0.7074 0.2535 -0.2250 + 1357TIP3 H120218 5.054 3.755 6.031 -1.0318 -4.2641 -1.0313 + 1357TIP3 H220219 5.205 3.764 6.030 -1.1733 0.7271 -0.6758 + 1358TIP3 OH220220 6.143 2.394 0.219 -0.4303 -0.6047 0.1712 + 1358TIP3 H120221 6.229 2.361 0.245 -0.6573 -2.6497 -1.3843 + 1358TIP3 H220222 6.091 2.391 0.299 0.4821 -0.9363 0.7745 + 1359TIP3 OH220223 0.215 5.741 4.426 0.0525 -0.0727 0.3448 + 1359TIP3 H120224 0.224 5.704 4.338 0.3261 -0.7138 0.6365 + 1359TIP3 H220225 0.245 5.671 4.484 0.3829 0.5464 0.9199 + 1360TIP3 OH220226 2.733 1.327 1.607 -0.1448 -0.6415 0.4132 + 1360TIP3 H120227 2.814 1.374 1.622 -1.6499 2.3692 -0.0596 + 1360TIP3 H220228 2.760 1.241 1.576 2.8103 -0.0649 1.0863 + 1361TIP3 OH220229 3.268 2.069 0.467 -0.5329 0.0077 -0.8532 + 1361TIP3 H120230 3.261 1.975 0.483 -1.7974 0.2887 0.5791 + 1361TIP3 H220231 3.177 2.099 0.463 -0.1479 1.1937 -1.1035 + 1362TIP3 OH220232 3.273 4.850 6.113 0.3109 -0.4887 0.5286 + 1362TIP3 H120233 3.302 4.829 6.201 -0.0029 -0.0964 0.7326 + 1362TIP3 H220234 3.183 4.883 6.125 0.1196 -0.8204 0.0196 + 1363TIP3 OH220235 4.156 3.455 6.149 -0.0801 -0.1852 0.1614 + 1363TIP3 H120236 4.117 3.511 6.081 -1.1170 0.2033 1.0537 + 1363TIP3 H220237 4.115 3.370 6.135 -2.0463 0.4388 1.6638 + 1364TIP3 OH220238 5.996 5.988 4.639 0.5440 0.7320 -0.2984 + 1364TIP3 H120239 5.963 5.982 4.549 1.3231 0.7791 -0.5897 + 1364TIP3 H220240 6.060 6.058 4.637 0.3709 0.9174 0.3637 + 1365TIP3 OH220241 6.520 0.945 0.396 -0.2557 0.0153 0.4511 + 1365TIP3 H120242 6.468 0.903 0.328 0.9822 1.3910 -1.4854 + 1365TIP3 H220243 6.535 0.877 0.461 -0.5644 -1.7349 -1.2176 + 1366TIP3 OH220244 3.141 1.563 4.873 0.2686 1.2057 0.0208 + 1366TIP3 H120245 3.101 1.505 4.808 0.7054 -0.3888 1.1060 + 1366TIP3 H220246 3.071 1.580 4.936 0.6598 0.1980 0.7561 + 1367TIP3 OH220247 1.768 0.191 0.352 -0.7181 -0.0691 0.8518 + 1367TIP3 H120248 1.856 0.154 0.349 -1.0630 -0.9582 1.3194 + 1367TIP3 H220249 1.780 0.279 0.389 0.1692 0.5124 -0.7427 + 1368TIP3 OH220250 5.297 2.739 5.005 0.6002 -0.1973 -0.4136 + 1368TIP3 H120251 5.282 2.663 4.950 -1.2840 0.5379 -0.9965 + 1368TIP3 H220252 5.299 2.813 4.944 -1.5408 0.6352 0.4217 + 1369TIP3 OH220253 2.795 3.068 0.979 -0.0721 -0.2501 0.0319 + 1369TIP3 H120254 2.708 3.047 1.011 -0.8165 0.4719 -1.4177 + 1369TIP3 H220255 2.819 3.149 1.022 -0.3962 -0.1103 -0.0513 + 1370TIP3 OH220256 0.223 6.319 0.231 -0.6398 -0.0820 -0.0676 + 1370TIP3 H120257 0.237 6.232 0.269 0.4173 -0.5483 -1.4479 + 1370TIP3 H220258 0.192 6.372 0.304 1.0879 -0.9949 1.4123 + 1371TIP3 OH220259 6.635 4.022 0.400 -0.0799 0.4863 -0.2250 + 1371TIP3 H120260 6.688 4.023 0.480 0.2500 0.8120 -0.4428 + 1371TIP3 H220261 6.698 4.005 0.330 -0.5135 -0.8214 -0.3213 + 1372TIP3 OH220262 4.075 6.823 0.711 0.2099 -0.0715 0.3920 + 1372TIP3 H120263 4.032 6.779 0.785 -1.4307 -0.3906 -0.7117 + 1372TIP3 H220264 4.162 6.845 0.744 -0.7685 0.6036 2.7298 + 1373TIP3 OH220265 3.232 2.686 5.728 -0.3503 -0.0460 -0.1824 + 1373TIP3 H120266 3.279 2.610 5.695 0.9638 0.2369 0.9337 + 1373TIP3 H220267 3.246 2.754 5.662 -0.1200 -0.2864 -0.3808 + 1374TIP3 OH220268 2.676 5.137 0.368 -0.3476 0.3788 0.2059 + 1374TIP3 H120269 2.650 5.072 0.434 0.7724 -0.3043 -0.0064 + 1374TIP3 H220270 2.607 5.203 0.372 -0.2907 0.3882 2.1182 + 1375TIP3 OH220271 5.132 3.172 6.086 0.1071 0.0851 0.2808 + 1375TIP3 H120272 5.207 3.118 6.059 0.7660 0.4940 1.2387 + 1375TIP3 H220273 5.101 3.131 6.167 -0.1878 0.4054 0.3322 + 1376TIP3 OH220274 0.719 0.813 5.238 0.4114 -0.2556 -0.1553 + 1376TIP3 H120275 0.802 0.846 5.204 0.5046 -1.6424 -1.4160 + 1376TIP3 H220276 0.658 0.886 5.228 0.4250 -0.5539 -3.5102 + 1377TIP3 OH220277 3.023 0.098 0.572 0.6105 -0.8142 0.6187 + 1377TIP3 H120278 2.988 0.047 0.644 1.5270 -0.2804 1.4699 + 1377TIP3 H220279 3.072 0.035 0.519 1.9035 -0.8222 1.7703 + 1378TIP3 OH220280 3.802 2.102 6.080 0.4380 -0.2158 -0.0843 + 1378TIP3 H120281 3.820 2.108 5.986 1.9568 0.0155 0.1902 + 1378TIP3 H220282 3.806 2.008 6.098 1.5323 -0.1718 -0.0259 + 1379TIP3 OH220283 5.352 6.162 1.244 -0.0103 -0.0942 -0.0500 + 1379TIP3 H120284 5.368 6.134 1.154 -0.9096 -0.8764 0.0251 + 1379TIP3 H220285 5.369 6.084 1.297 -0.5361 0.0625 0.3585 + 1380TIP3 OH220286 5.145 3.444 0.067 0.4368 0.3463 -0.2955 + 1380TIP3 H120287 5.206 3.449 0.141 0.3479 -0.2433 -0.1809 + 1380TIP3 H220288 5.078 3.382 0.095 -0.8665 1.8498 0.0346 + 1381TIP3 OH220289 0.181 2.307 0.324 0.6031 -0.2958 -0.2101 + 1381TIP3 H120290 0.105 2.358 0.352 1.2847 0.4243 0.3427 + 1381TIP3 H220291 0.145 2.220 0.306 -0.6570 0.4551 -1.5963 + 1382TIP3 OH220292 1.805 1.222 1.442 0.0634 -0.6575 0.5444 + 1382TIP3 H120293 1.874 1.288 1.433 -0.5056 0.0239 1.0116 + 1382TIP3 H220294 1.725 1.274 1.454 -0.8362 -1.3737 -1.8117 + 1383TIP3 OH220295 1.664 2.488 1.070 0.3792 0.4304 0.6820 + 1383TIP3 H120296 1.710 2.489 1.154 -0.4979 2.0104 1.1835 + 1383TIP3 H220297 1.588 2.432 1.085 -0.0147 1.0581 1.1121 + 1384TIP3 OH220298 6.062 3.556 5.017 -0.2951 -0.2596 0.3413 + 1384TIP3 H120299 6.157 3.559 5.007 0.1104 -0.3113 3.2683 + 1384TIP3 H220300 6.036 3.648 5.028 -0.2843 -0.3593 1.3447 + 1385TIP3 OH220301 3.407 3.189 0.810 0.1917 0.2215 -0.7399 + 1385TIP3 H120302 3.433 3.264 0.756 2.1627 1.7744 2.1491 + 1385TIP3 H220303 3.324 3.216 0.849 1.1442 1.1947 0.6902 + 1386TIP3 OH220304 2.527 0.081 0.791 -0.2316 -0.1148 -0.3512 + 1386TIP3 H120305 2.586 0.011 0.818 -0.4366 0.5479 2.0314 + 1386TIP3 H220306 2.464 0.089 0.863 -2.8136 -0.2724 -2.4169 + 1387TIP3 OH220307 2.858 1.733 1.334 0.1741 0.1193 0.5521 + 1387TIP3 H120308 2.951 1.727 1.358 0.4301 0.6034 -0.2890 + 1387TIP3 H220309 2.814 1.758 1.415 1.1985 3.1688 0.3170 + 1388TIP3 OH220310 3.826 1.016 6.115 -0.6101 -0.4258 0.4438 + 1388TIP3 H120311 3.768 1.006 6.191 -0.6163 1.3874 0.7102 + 1388TIP3 H220312 3.773 1.060 6.049 0.2260 0.6305 0.4479 + 1389TIP3 OH220313 1.619 1.445 0.296 -0.0436 -0.0674 0.4781 + 1389TIP3 H120314 1.713 1.439 0.318 -0.2921 1.1915 2.1205 + 1389TIP3 H220315 1.590 1.354 0.291 1.7269 -0.6165 -2.5706 + 1390TIP3 OH220316 1.566 1.039 0.596 -0.5741 0.2604 0.1700 + 1390TIP3 H120317 1.476 1.034 0.563 0.0503 0.1391 -1.6061 + 1390TIP3 H220318 1.617 0.987 0.534 0.9218 1.4098 0.3915 + 1391TIP3 OH220319 0.217 3.452 5.395 -0.0023 -0.0842 0.3619 + 1391TIP3 H120320 0.192 3.541 5.420 -0.3019 0.0438 -0.3947 + 1391TIP3 H220321 0.289 3.464 5.333 -0.0497 -0.3766 0.2525 + 1392TIP3 OH220322 5.598 1.991 5.125 0.0216 -0.7775 0.2926 + 1392TIP3 H120323 5.570 1.901 5.106 2.4029 -1.4247 -0.4629 + 1392TIP3 H220324 5.598 2.035 5.039 -0.0092 -0.3954 0.4856 + 1393TIP3 OH220325 3.495 1.628 1.187 -0.5833 -0.3581 0.3040 + 1393TIP3 H120326 3.401 1.615 1.189 -0.5913 -0.2774 0.4566 + 1393TIP3 H220327 3.529 1.550 1.144 -0.6382 -0.8652 1.1489 + 1394TIP3 OH220328 1.283 3.413 5.523 -0.0080 0.1974 0.7691 + 1394TIP3 H120329 1.288 3.506 5.543 -0.0680 0.7146 -1.3822 + 1394TIP3 H220330 1.365 3.393 5.478 0.0444 -0.8234 1.2886 + 1395TIP3 OH220331 1.341 6.014 4.576 -0.3460 0.0866 0.5508 + 1395TIP3 H120332 1.300 5.945 4.524 -1.1596 0.5315 0.5782 + 1395TIP3 H220333 1.282 6.089 4.567 0.7946 0.9675 0.0634 + 1396TIP3 OH220334 5.276 2.281 0.867 -0.0526 -0.2939 0.2005 + 1396TIP3 H120335 5.235 2.364 0.842 2.2739 1.2080 1.0216 + 1396TIP3 H220336 5.263 2.276 0.961 0.3232 -0.5472 0.2390 + 1397TIP3 OH220337 6.160 3.233 6.065 -0.0472 -0.1003 0.2807 + 1397TIP3 H120338 6.231 3.232 6.001 0.2334 0.0141 0.5865 + 1397TIP3 H220339 6.081 3.243 6.013 0.1070 -0.8300 -0.1149 + 1398TIP3 OH220340 5.031 3.223 5.230 -0.2169 -0.0821 -0.1709 + 1398TIP3 H120341 5.021 3.153 5.165 -0.5143 -0.1625 -0.0370 + 1398TIP3 H220342 4.959 3.283 5.211 0.3135 0.4342 -0.5935 + 1399TIP3 OH220343 1.916 0.563 6.129 -0.4142 -0.0708 0.2388 + 1399TIP3 H120344 1.915 0.540 6.222 -1.0297 -0.4377 0.1507 + 1399TIP3 H220345 1.887 0.484 6.085 2.6960 -0.9003 -0.5331 + 1400TIP3 OH220346 4.707 5.630 5.272 0.2091 0.0067 -0.3243 + 1400TIP3 H120347 4.646 5.636 5.345 1.7352 -1.5728 1.1527 + 1400TIP3 H220348 4.727 5.537 5.265 0.0961 0.0994 -2.8196 + 1401TIP3 OH220349 2.554 5.221 4.251 0.5064 0.4388 -0.2243 + 1401TIP3 H120350 2.555 5.132 4.287 -3.1269 -0.0965 -1.0126 + 1401TIP3 H220351 2.515 5.274 4.320 0.3226 0.9012 -0.6781 + 1402TIP3 OH220352 2.846 3.040 0.485 0.6617 -0.9314 -0.1968 + 1402TIP3 H120353 2.824 3.102 0.555 1.0477 -1.5469 0.4836 + 1402TIP3 H220354 2.766 3.033 0.433 0.4174 -0.3533 0.0848 + 1403TIP3 OH220355 4.751 5.365 5.385 0.5680 0.0721 -0.5124 + 1403TIP3 H120356 4.729 5.313 5.462 -0.1415 1.3856 0.2037 + 1403TIP3 H220357 4.829 5.322 5.348 -0.4244 -1.9179 -0.4029 + 1404TIP3 OH220358 6.122 6.253 6.279 0.1358 -0.4884 -0.3619 + 1404TIP3 H120359 6.133 6.218 6.368 3.2225 -0.1600 -0.4970 + 1404TIP3 H220360 6.028 6.266 6.270 -0.3500 -1.1358 2.6255 + 1405TIP3 OH220361 0.961 4.466 0.817 -0.0212 0.3238 0.4342 + 1405TIP3 H120362 0.926 4.473 0.905 -0.4476 0.4835 0.2522 + 1405TIP3 H220363 1.056 4.477 0.828 -0.0437 0.0744 0.9018 + 1406TIP3 OH220364 3.623 3.751 1.113 0.1878 -0.0597 0.3058 + 1406TIP3 H120365 3.699 3.757 1.171 -0.4090 -0.5300 1.1536 + 1406TIP3 H220366 3.554 3.798 1.160 -0.1902 -0.0759 -0.2252 + 1407TIP3 OH220367 5.066 2.928 5.366 -1.0310 0.9022 0.6865 + 1407TIP3 H120368 5.131 2.997 5.352 -0.8328 0.7189 0.6971 + 1407TIP3 H220369 5.068 2.912 5.461 -0.6974 0.5169 0.6184 + 1408TIP3 OH220370 2.123 4.176 1.132 -0.2130 -0.2544 0.1060 + 1408TIP3 H120371 2.056 4.110 1.115 -0.5990 0.4395 -1.2062 + 1408TIP3 H220372 2.206 4.131 1.115 -0.3083 -1.0556 1.5319 + 1409TIP3 OH220373 0.610 0.667 6.184 0.0809 -0.0878 0.0812 + 1409TIP3 H120374 0.679 0.709 6.132 0.4847 0.6786 1.1851 + 1409TIP3 H220375 0.607 0.577 6.152 0.1664 0.4129 -1.4004 + 1410TIP3 OH220376 6.009 1.714 5.443 0.0375 0.2596 -0.2530 + 1410TIP3 H120377 5.969 1.627 5.442 1.7819 -0.6033 0.0830 + 1410TIP3 H220378 6.043 1.726 5.355 1.6924 -0.3819 0.2555 + 1411TIP3 OH220379 1.698 0.514 0.307 -0.0465 0.2298 -0.0166 + 1411TIP3 H120380 1.708 0.607 0.326 1.5394 -0.1071 1.0597 + 1411TIP3 H220381 1.784 0.487 0.275 -0.3877 -0.9258 -0.0215 + 1412TIP3 OH220382 6.242 1.615 0.319 -0.2018 0.2985 -0.0326 + 1412TIP3 H120383 6.171 1.563 0.282 2.0963 -1.9351 -1.6070 + 1412TIP3 H220384 6.279 1.560 0.388 2.6485 -0.6631 -2.1196 + 1413TIP3 OH220385 1.460 3.011 5.137 0.0464 -0.5268 -0.1700 + 1413TIP3 H120386 1.487 3.100 5.111 0.7884 -0.5815 0.3886 + 1413TIP3 H220387 1.417 3.023 5.222 0.1629 -0.7059 -0.0859 + 1414TIP3 OH220388 0.359 5.243 5.823 -0.1748 0.0700 0.6020 + 1414TIP3 H120389 0.329 5.325 5.785 0.1038 0.7114 1.7284 + 1414TIP3 H220390 0.409 5.201 5.753 -1.5078 0.1752 -0.4576 + 1415TIP3 OH220391 5.908 1.541 0.926 -0.0910 -0.5509 -0.2461 + 1415TIP3 H120392 5.875 1.464 0.879 0.3773 -1.6104 1.0800 + 1415TIP3 H220393 5.924 1.509 1.015 0.6461 0.9607 0.1932 + 1416TIP3 OH220394 4.319 4.118 1.141 -0.3087 0.8417 0.0386 + 1416TIP3 H120395 4.381 4.178 1.184 0.7511 0.3939 -0.8049 + 1416TIP3 H220396 4.294 4.056 1.209 0.9076 0.4823 0.1832 + 1417TIP3 OH220397 5.062 0.913 5.487 -0.2067 0.1516 -0.1430 + 1417TIP3 H120398 4.981 0.907 5.436 -0.4484 1.4391 0.0565 + 1417TIP3 H220399 5.052 0.846 5.554 -1.6218 0.9956 0.5530 + 1418TIP3 OH220400 1.147 0.847 5.670 0.2096 -0.2703 0.1287 + 1418TIP3 H120401 1.240 0.823 5.672 0.7437 1.6833 0.4377 + 1418TIP3 H220402 1.137 0.897 5.588 -0.0639 1.3232 1.0934 + 1419TIP3 OH220403 1.352 4.508 4.400 0.3635 0.0776 0.3396 + 1419TIP3 H120404 1.338 4.470 4.313 0.9490 -0.9338 0.6653 + 1419TIP3 H220405 1.270 4.553 4.420 0.3632 0.6815 -0.8953 + 1420TIP3 OH220406 1.469 4.542 0.011 -0.3245 -0.1968 -0.1446 + 1420TIP3 H120407 1.477 4.627 0.055 -2.5820 -0.5116 1.0407 + 1420TIP3 H220408 1.554 4.501 0.022 2.2528 3.2315 -3.9755 + 1421TIP3 OH220409 4.430 4.790 4.390 -0.3000 0.1352 -0.2428 + 1421TIP3 H120410 4.381 4.857 4.437 0.4319 0.3223 0.2764 + 1421TIP3 H220411 4.504 4.837 4.351 -1.0930 0.0501 -1.9308 + 1422TIP3 OH220412 2.486 5.073 5.993 0.6027 -0.2899 -0.2852 + 1422TIP3 H120413 2.472 5.156 6.037 2.6372 1.3712 -2.4860 + 1422TIP3 H220414 2.464 5.090 5.901 1.2591 -2.1208 -0.8396 + 1423TIP3 OH220415 5.417 3.506 5.858 0.0241 0.5270 0.1977 + 1423TIP3 H120416 5.351 3.441 5.881 0.2228 -0.0291 -0.7386 + 1423TIP3 H220417 5.489 3.490 5.919 0.5310 -0.8969 -0.7187 + 1424TIP3 OH220418 5.291 1.599 0.455 0.0459 0.0535 0.3260 + 1424TIP3 H120419 5.227 1.665 0.483 0.2280 0.0037 0.8648 + 1424TIP3 H220420 5.275 1.524 0.512 -1.6518 -1.2448 -1.6973 + 1425TIP3 OH220421 3.488 0.471 5.366 -0.0145 0.0279 -0.0304 + 1425TIP3 H120422 3.412 0.443 5.315 0.7883 -0.8577 -0.7862 + 1425TIP3 H220423 3.508 0.395 5.421 -0.5240 0.7704 1.2051 + 1426TIP3 OH220424 4.485 4.560 0.379 0.0418 -0.2131 -0.0851 + 1426TIP3 H120425 4.517 4.633 0.431 0.2071 -1.6873 2.0343 + 1426TIP3 H220426 4.528 4.483 0.417 -2.7080 -1.7900 0.0664 + 1427TIP3 OH220427 6.484 2.866 0.632 -0.4747 -0.2047 -0.1095 + 1427TIP3 H120428 6.518 2.906 0.712 -0.4568 -0.5262 0.0465 + 1427TIP3 H220429 6.444 2.784 0.662 1.5784 -1.4846 -0.7238 + 1428TIP3 OH220430 6.518 1.936 1.490 -0.3239 0.0957 0.2121 + 1428TIP3 H120431 6.561 1.952 1.574 1.0360 -4.5504 0.7082 + 1428TIP3 H220432 6.429 1.908 1.514 -0.4258 0.2221 -0.0191 + 1429TIP3 OH220433 2.358 3.278 1.035 0.1326 0.0106 -0.8647 + 1429TIP3 H120434 2.265 3.260 1.053 0.2506 0.6109 0.4721 + 1429TIP3 H220435 2.361 3.372 1.018 0.4149 -0.1147 -1.5148 + 1430TIP3 OH220436 2.636 1.928 0.621 -0.1832 0.4342 0.7966 + 1430TIP3 H120437 2.620 1.980 0.542 -0.3549 -0.6964 0.0708 + 1430TIP3 H220438 2.707 1.869 0.597 -1.2773 -0.9906 0.9579 + 1431TIP3 OH220439 6.906 0.561 0.307 -0.3911 0.6073 -0.2365 + 1431TIP3 H120440 6.836 0.518 0.356 -0.9230 1.3963 -0.2812 + 1431TIP3 H220441 0.041 0.609 0.374 -2.1624 3.1395 -0.5763 + 1432TIP3 OH220442 3.998 4.059 0.239 -0.6014 -0.3994 0.0120 + 1432TIP3 H120443 3.932 4.107 0.188 1.8513 1.4220 -1.6736 + 1432TIP3 H220444 4.082 4.095 0.210 1.1282 -1.4099 3.2566 + 1433TIP3 OH220445 4.877 4.891 0.247 -0.5543 -0.3037 -0.9988 + 1433TIP3 H120446 4.862 4.803 0.284 -0.9411 -0.0841 -0.6208 + 1433TIP3 H220447 4.956 4.882 0.195 -0.2220 -0.7260 -0.4334 + 1434TIP3 OH220448 1.442 4.532 4.652 0.1011 -0.1660 0.5085 + 1434TIP3 H120449 1.483 4.619 4.649 -2.1868 1.0095 0.8736 + 1434TIP3 H220450 1.408 4.519 4.564 0.1590 -0.5499 0.5437 + 1435TIP3 OH220451 4.834 0.310 5.192 -0.5227 -0.1119 -0.4342 + 1435TIP3 H120452 4.755 0.274 5.233 -0.9440 -1.0465 -1.9680 + 1435TIP3 H220453 4.801 0.366 5.122 0.1834 1.0435 0.1286 + 1436TIP3 OH220454 2.374 1.619 0.678 0.1683 -0.3510 0.4682 + 1436TIP3 H120455 2.410 1.702 0.710 2.0486 -0.1230 -1.9442 + 1436TIP3 H220456 2.439 1.554 0.705 0.0104 -0.6429 0.1517 + 1437TIP3 OH220457 6.495 1.894 1.234 -0.0734 -0.3144 0.1026 + 1437TIP3 H120458 6.516 1.896 1.327 -2.1455 0.2159 0.6097 + 1437TIP3 H220459 6.434 1.967 1.221 -0.5952 -0.9794 -1.4502 + 1438TIP3 OH220460 0.256 0.610 5.433 0.0620 -0.3930 -0.0660 + 1438TIP3 H120461 0.296 0.688 5.473 -1.0446 0.4027 -0.4662 + 1438TIP3 H220462 0.285 0.538 5.489 -3.7081 0.9061 4.1802 + 1439TIP3 OH220463 0.488 6.248 5.019 -1.0013 0.1740 0.4832 + 1439TIP3 H120464 0.501 6.155 4.997 0.5142 0.0211 1.8059 + 1439TIP3 H220465 0.576 6.286 5.011 -1.1774 0.9880 2.0518 + 1440TIP3 OH220466 5.161 1.968 1.720 -0.4488 0.2217 0.8053 + 1440TIP3 H120467 5.226 2.025 1.678 -1.1552 -0.0211 -0.6946 + 1440TIP3 H220468 5.110 2.028 1.774 -0.4623 0.8426 0.1334 + 1441TIP3 OH220469 4.633 6.203 0.993 -0.3045 -0.1784 0.0429 + 1441TIP3 H120470 4.567 6.267 0.965 0.2715 1.4098 2.0465 + 1441TIP3 H220471 4.628 6.133 0.928 -3.8113 -0.0376 -0.0110 + 1442TIP3 OH220472 5.759 4.450 6.358 0.5024 -0.1517 0.1995 + 1442TIP3 H120473 5.716 4.374 6.321 -1.1680 1.3684 -1.1496 + 1442TIP3 H220474 5.723 4.458 0.034 1.6576 -1.5995 0.8475 + 1443TIP3 OH220475 3.014 4.411 1.109 -0.4888 0.0217 -0.5936 + 1443TIP3 H120476 2.969 4.493 1.131 -0.1477 0.7186 -2.3144 + 1443TIP3 H220477 3.102 4.423 1.144 -0.4775 0.3545 -0.7254 + 1444TIP3 OH220478 4.477 4.533 4.478 -0.2022 -0.6299 -0.2501 + 1444TIP3 H120479 4.540 4.485 4.425 2.4440 1.9519 0.2552 + 1444TIP3 H220480 4.469 4.618 4.434 -1.0569 0.1216 1.2667 + 1445TIP3 OH220481 4.345 6.222 5.366 0.0775 -0.0476 -0.7942 + 1445TIP3 H120482 4.261 6.219 5.321 -0.7323 1.5501 0.5403 + 1445TIP3 H220483 4.387 6.302 5.334 -0.0170 0.5050 0.4139 + 1446TIP3 OH220484 2.582 4.680 5.919 0.3322 0.1951 -0.9588 + 1446TIP3 H120485 2.550 4.736 5.848 0.0361 0.2599 -0.7756 + 1446TIP3 H220486 2.577 4.591 5.884 -0.9823 0.1052 -0.5958 + 1447TIP3 OH220487 6.366 6.910 6.376 0.2885 0.0960 -0.0368 + 1447TIP3 H120488 6.340 0.086 6.388 0.9308 0.5444 -1.7103 + 1447TIP3 H220489 6.436 6.896 0.028 0.4764 0.9130 -0.0532 + 1448TIP3 OH220490 5.448 0.626 6.127 0.1128 0.7432 -0.2211 + 1448TIP3 H120491 5.468 0.536 6.101 -0.3011 0.3645 0.7034 + 1448TIP3 H220492 5.492 0.636 6.212 -1.3936 0.7670 0.5937 + 1449TIP3 OH220493 1.561 1.828 1.416 -0.0455 -0.1034 0.4647 + 1449TIP3 H120494 1.486 1.811 1.358 -0.4250 1.2546 0.5370 + 1449TIP3 H220495 1.550 1.765 1.487 -0.9957 -0.0761 0.3608 + 1450TIP3 OH220496 0.199 0.501 0.793 -0.2204 -0.0680 0.3789 + 1450TIP3 H120497 0.174 0.590 0.765 -0.3496 -0.1485 0.2387 + 1450TIP3 H220498 0.136 0.479 0.862 0.8661 0.6288 1.6460 + 1451TIP3 OH220499 3.126 3.201 0.907 0.1819 -0.3402 -0.3585 + 1451TIP3 H120500 3.186 3.205 0.981 0.1263 -0.6884 -0.2902 + 1451TIP3 H220501 3.049 3.250 0.936 -0.4027 -1.6246 0.3546 + 1452TIP3 OH220502 1.387 6.263 4.816 0.1650 0.3865 0.0161 + 1452TIP3 H120503 1.420 6.221 4.896 -1.4163 -0.7254 0.1460 + 1452TIP3 H220504 1.395 6.195 4.749 0.4911 0.9524 -0.5207 + 1453TIP3 OH220505 0.123 4.877 1.191 0.2212 -0.1797 -0.1786 + 1453TIP3 H120506 0.179 4.876 1.269 0.2867 -0.1708 -0.2256 + 1453TIP3 H220507 0.047 4.928 1.217 -0.6297 -1.6928 0.4979 + 1454TIP3 OH220508 4.602 6.605 4.802 0.0779 -0.3435 0.5431 + 1454TIP3 H120509 4.665 6.598 4.730 1.0072 -0.9073 1.3780 + 1454TIP3 H220510 4.534 6.541 4.781 0.3662 -0.5407 0.2022 + 1455TIP3 OH220511 1.737 2.917 4.908 0.2000 0.7252 0.2113 + 1455TIP3 H120512 1.757 3.011 4.916 0.1147 0.7251 0.4370 + 1455TIP3 H220513 1.663 2.913 4.848 1.2864 0.6826 -1.1807 + 1456TIP3 OH220514 3.195 5.137 0.088 0.4822 0.4366 0.3367 + 1456TIP3 H120515 3.198 5.086 0.168 0.8193 -1.8129 -1.0114 + 1456TIP3 H220516 3.287 5.155 0.067 0.5320 -0.7026 -0.5236 + 1457TIP3 OH220517 6.086 1.959 5.085 -0.2177 0.1884 -0.3163 + 1457TIP3 H120518 6.113 1.980 4.996 -1.3530 1.8878 -0.3118 + 1457TIP3 H220519 6.080 1.863 5.086 2.3257 -0.0489 -1.2613 + 1458TIP3 OH220520 2.761 0.535 1.038 0.3891 0.2618 0.1707 + 1458TIP3 H120521 2.841 0.507 1.081 0.8374 1.4876 0.1770 + 1458TIP3 H220522 2.694 0.474 1.068 1.0799 -0.0550 1.0918 + 1459TIP3 OH220523 5.770 3.255 5.776 -0.1210 0.2631 -0.4469 + 1459TIP3 H120524 5.864 3.259 5.757 -0.3142 -0.8288 -1.7809 + 1459TIP3 H220525 5.761 3.185 5.840 0.1747 1.8075 1.3661 + 1460TIP3 OH220526 3.990 1.686 6.030 0.0388 -0.0067 0.7287 + 1460TIP3 H120527 3.939 1.758 5.993 -2.1435 -1.5932 0.4315 + 1460TIP3 H220528 3.980 1.614 5.967 1.8498 -0.7210 1.1856 + 1461TIP3 OH220529 2.215 5.653 5.033 -0.4451 0.6048 0.0284 + 1461TIP3 H120530 2.228 5.639 4.939 1.7744 1.5688 0.1105 + 1461TIP3 H220531 2.218 5.566 5.071 1.5747 0.3526 -0.5641 + 1462TIP3 OH220532 1.607 0.547 5.642 0.0221 0.3676 -0.1031 + 1462TIP3 H120533 1.559 0.541 5.559 2.6032 -0.0844 -1.6687 + 1462TIP3 H220534 1.680 0.606 5.623 0.2078 0.9530 2.1561 + 1463TIP3 OH220535 3.697 3.340 5.416 0.2675 -0.2870 -0.9204 + 1463TIP3 H120536 3.700 3.400 5.491 -0.3017 -0.5770 -0.6526 + 1463TIP3 H220537 3.713 3.253 5.454 -3.7648 -1.0338 -0.3955 + 1464TIP3 OH220538 1.552 6.793 5.625 -0.4676 0.2270 -0.1662 + 1464TIP3 H120539 1.641 6.793 5.590 -0.0760 -0.7081 0.7839 + 1464TIP3 H220540 1.497 6.772 5.550 0.3049 -1.2582 -0.3442 + 1465TIP3 OH220541 2.488 5.329 0.306 0.1031 -0.3196 0.2074 + 1465TIP3 H120542 2.406 5.375 0.325 -0.3935 -0.8415 -0.6382 + 1465TIP3 H220543 2.513 5.361 0.220 1.7415 1.1664 1.1496 + 1466TIP3 OH220544 2.907 5.988 5.696 0.2025 -0.2502 -0.4678 + 1466TIP3 H120545 2.855 5.914 5.665 0.5438 -1.7209 2.1599 + 1466TIP3 H220546 2.993 5.975 5.655 0.2226 -1.2832 -0.1379 + 1467TIP3 OH220547 6.245 2.500 1.544 -0.5039 0.3289 0.5039 + 1467TIP3 H120548 6.217 2.590 1.563 -2.1887 0.0601 -0.5174 + 1467TIP3 H220549 6.164 2.452 1.531 0.2955 -1.7870 2.6865 + 1468TIP3 OH220550 5.275 0.702 4.866 0.1075 0.0102 0.5074 + 1468TIP3 H120551 5.289 0.607 4.873 -0.5418 -0.4195 -2.5113 + 1468TIP3 H220552 5.183 0.714 4.889 0.1449 -0.1064 0.7224 + 1469TIP3 OH220553 3.307 1.744 4.757 -0.3473 0.0177 0.1999 + 1469TIP3 H120554 3.238 1.683 4.781 -0.5292 0.1588 0.0353 + 1469TIP3 H220555 3.379 1.688 4.728 -0.9940 -0.1013 -1.2716 + 1470TIP3 OH220556 4.438 6.145 0.201 0.1229 -0.5037 -0.0667 + 1470TIP3 H120557 4.496 6.152 0.277 0.1722 -0.7974 -0.0767 + 1470TIP3 H220558 4.452 6.056 0.169 -0.0975 -0.4678 -0.2599 + 1471TIP3 OH220559 6.520 1.544 5.136 -0.4585 0.3284 -0.6074 + 1471TIP3 H120560 6.597 1.598 5.117 -0.7716 2.3739 3.0620 + 1471TIP3 H220561 6.554 1.455 5.140 1.1639 0.8517 -1.5882 + 1472TIP3 OH220562 6.543 5.071 6.384 0.7170 0.1016 0.3041 + 1472TIP3 H120563 6.580 5.152 0.008 2.3242 -0.7180 0.6285 + 1472TIP3 H220564 6.495 5.032 0.045 1.2438 0.0344 0.6269 + 1473TIP3 OH220565 1.681 4.920 5.364 -0.3757 0.7616 -0.1538 + 1473TIP3 H120566 1.707 4.829 5.376 0.8797 0.9932 -0.9783 + 1473TIP3 H220567 1.678 4.932 5.269 -3.5855 0.7646 -0.1697 + 1474TIP3 OH220568 1.643 0.566 6.334 -0.0226 0.0586 0.1174 + 1474TIP3 H120569 1.714 0.507 6.359 -1.5948 -1.8270 0.4364 + 1474TIP3 H220570 1.678 0.654 6.347 1.5641 -0.8089 2.2542 + 1475TIP3 OH220571 6.145 1.914 5.791 -0.2483 -0.3979 -0.1408 + 1475TIP3 H120572 6.067 1.921 5.845 -0.6913 -0.0336 -0.8219 + 1475TIP3 H220573 6.152 1.998 5.747 2.4643 0.9753 2.4715 + 1476TIP3 OH220574 5.256 0.964 0.651 -0.4667 -0.0051 -0.2227 + 1476TIP3 H120575 5.332 1.008 0.611 0.6936 0.0517 1.8868 + 1476TIP3 H220576 5.290 0.879 0.680 -1.1616 0.0523 0.8172 + 1477TIP3 OH220577 6.003 3.634 0.700 0.7620 0.0217 -0.1764 + 1477TIP3 H120578 5.975 3.549 0.736 -0.0576 0.3782 0.0514 + 1477TIP3 H220579 5.970 3.698 0.763 1.3226 0.5174 -0.3814 + 1478TIP3 OH220580 6.478 6.243 4.786 -0.1569 -0.9245 0.4713 + 1478TIP3 H120581 6.516 6.326 4.757 -1.4210 -0.0801 1.1340 + 1478TIP3 H220582 6.392 6.240 4.742 -0.2017 -1.7910 0.6006 + 1479TIP3 OH220583 0.993 3.556 0.052 0.6055 -0.2161 0.2114 + 1479TIP3 H120584 0.990 3.551 0.148 0.2291 1.7793 0.3409 + 1479TIP3 H220585 1.085 3.542 0.030 0.7019 -0.6535 0.8519 + 1480TIP3 OH220586 4.810 1.408 1.172 -0.5475 -0.0426 -0.4659 + 1480TIP3 H120587 4.732 1.369 1.213 -0.5149 -0.2055 -0.5549 + 1480TIP3 H220588 4.811 1.498 1.203 0.5158 -0.6453 1.3691 + 1481TIP3 OH220589 4.165 1.344 6.249 -0.2620 -0.8477 -0.2865 + 1481TIP3 H120590 4.072 1.350 6.270 -0.3543 1.4329 -1.0665 + 1481TIP3 H220591 4.209 1.357 6.333 -0.6753 1.1876 -0.3285 + 1482TIP3 OH220592 5.406 4.728 0.197 0.1407 -0.2720 -0.3863 + 1482TIP3 H120593 5.369 4.784 0.129 1.1847 1.8568 0.6865 + 1482TIP3 H220594 5.380 4.769 0.280 0.5149 -1.6910 0.4767 + 1483TIP3 OH220595 4.812 5.336 6.160 0.1824 0.1039 -0.1787 + 1483TIP3 H120596 4.812 5.316 6.253 -0.0777 -0.9749 -0.4033 + 1483TIP3 H220597 4.887 5.395 6.149 -0.3218 0.9718 0.8446 + 1484TIP3 OH220598 6.421 1.393 5.365 0.4120 0.0155 -0.9947 + 1484TIP3 H120599 6.447 1.313 5.319 -1.1530 0.1860 -2.3061 + 1484TIP3 H220600 6.437 1.463 5.302 -0.8708 0.3760 -0.9590 + 1485TIP3 OH220601 0.231 3.761 0.149 -0.1298 -0.0879 -0.0053 + 1485TIP3 H120602 0.143 3.736 0.177 -0.6639 -0.9169 -2.2154 + 1485TIP3 H220603 0.222 3.781 0.056 1.7093 1.4983 0.0909 + 1486TIP3 OH220604 2.520 4.732 6.187 -0.0407 0.3726 0.1837 + 1486TIP3 H120605 2.433 4.706 6.215 -0.4772 0.4176 -1.0728 + 1486TIP3 H220606 2.521 4.715 6.093 1.6547 -0.6092 0.3440 + 1487TIP3 OH220607 6.206 6.093 0.142 0.5895 -0.2517 0.1169 + 1487TIP3 H120608 6.182 6.143 0.220 0.6940 -0.8760 0.5577 + 1487TIP3 H220609 6.132 6.034 0.127 0.5783 -0.1449 -0.2456 + 1488TIP3 OH220610 5.725 4.877 5.465 -0.6747 0.0633 -0.1748 + 1488TIP3 H120611 5.717 4.954 5.410 -0.7790 -0.5308 -1.0040 + 1488TIP3 H220612 5.723 4.803 5.404 -0.5811 -0.5954 0.6023 + 1489TIP3 OH220613 1.824 4.718 4.959 -0.0208 0.4200 0.7598 + 1489TIP3 H120614 1.915 4.727 4.931 -0.6441 -0.0961 -1.6089 + 1489TIP3 H220615 1.790 4.808 4.961 -0.9686 0.3934 -4.0914 + 1490TIP3 OH220616 0.755 4.470 6.346 -0.0121 -0.3633 -0.1432 + 1490TIP3 H120617 0.822 4.500 6.407 -2.2931 0.3163 2.2218 + 1490TIP3 H220618 0.730 4.383 6.379 -0.1116 -0.7389 -1.1707 + 1491TIP3 OH220619 1.912 0.963 6.267 0.2114 0.1539 0.1797 + 1491TIP3 H120620 1.869 0.915 6.197 0.2954 2.2600 -1.4371 + 1491TIP3 H220621 1.925 0.899 6.337 0.5734 -2.1823 -1.8996 + 1492TIP3 OH220622 1.720 0.235 0.676 0.2496 0.6340 -0.0765 + 1492TIP3 H120623 1.768 0.296 0.620 -0.7863 0.9928 -0.5831 + 1492TIP3 H220624 1.675 0.291 0.740 1.9874 0.2078 1.6377 + 1493TIP3 OH220625 0.434 6.544 5.113 -0.2591 0.2646 -0.2830 + 1493TIP3 H120626 0.400 6.624 5.073 0.5075 0.9288 0.3759 + 1493TIP3 H220627 0.521 6.533 5.075 -0.4531 -0.3886 -0.5464 + 1494TIP3 OH220628 4.484 2.134 6.293 0.2987 0.3192 -0.4378 + 1494TIP3 H120629 4.401 2.118 6.338 0.6706 1.5677 0.7583 + 1494TIP3 H220630 4.545 2.071 6.332 0.4827 1.0192 0.4298 + 1495TIP3 OH220631 3.619 5.378 5.102 0.2463 -0.0489 -0.2834 + 1495TIP3 H120632 3.617 5.282 5.099 -0.7070 -0.1637 2.0001 + 1495TIP3 H220633 3.535 5.402 5.141 1.1063 1.6303 0.6434 + 1496TIP3 OH220634 4.183 2.006 5.693 -0.1621 0.5763 0.1547 + 1496TIP3 H120635 4.255 2.038 5.638 0.4034 0.3412 0.7424 + 1496TIP3 H220636 4.139 2.086 5.723 -1.7216 0.7042 -2.1899 + 1497TIP3 OH220637 6.034 2.325 0.447 0.4370 0.3158 0.4786 + 1497TIP3 H120638 6.000 2.336 0.536 1.4828 0.3716 0.8980 + 1497TIP3 H220639 6.068 2.236 0.445 0.2267 0.2419 0.0601 + 1498TIP3 OH220640 2.100 1.730 0.769 0.3071 0.0397 -0.5873 + 1498TIP3 H120641 2.187 1.724 0.729 0.7253 0.8378 0.1829 + 1498TIP3 H220642 2.116 1.766 0.856 -0.7530 -0.2519 -0.2581 + 1499TIP3 OH220643 3.844 0.357 5.294 -0.2269 -0.3349 -0.1554 + 1499TIP3 H120644 3.929 0.383 5.259 0.0633 0.7902 1.2881 + 1499TIP3 H220645 3.850 0.262 5.304 0.1507 -0.5055 -1.8113 + 1500TIP3 OH220646 6.765 3.078 5.166 -0.0610 -0.0893 0.1850 + 1500TIP3 H120647 6.680 3.036 5.174 0.8206 -1.6965 1.7930 + 1500TIP3 H220648 6.779 3.087 5.071 -1.1500 -1.6396 -0.1461 + 1501TIP3 OH220649 5.439 0.564 1.584 0.6237 -0.2494 -0.0955 + 1501TIP3 H120650 5.434 0.551 1.679 0.4337 1.4364 0.1599 + 1501TIP3 H220651 5.502 0.499 1.554 0.2481 -1.2020 1.0969 + 1502TIP3 OH220652 4.312 2.762 6.299 -0.1249 0.2990 0.3442 + 1502TIP3 H120653 4.315 2.787 6.391 -0.4852 -0.3718 0.5436 + 1502TIP3 H220654 4.241 2.698 6.293 0.8283 -0.7520 -0.1208 + 1503TIP3 OH220655 1.721 3.495 5.101 -0.3621 0.1599 0.2107 + 1503TIP3 H120656 1.750 3.490 5.009 4.1494 2.2340 1.2058 + 1503TIP3 H220657 1.663 3.571 5.103 -0.4635 0.1418 -0.9353 + 1504TIP3 OH220658 1.909 3.389 1.224 -0.0922 0.4277 0.0957 + 1504TIP3 H120659 1.971 3.345 1.283 -1.0146 0.8862 1.4537 + 1504TIP3 H220660 1.827 3.391 1.273 -1.3632 -0.6610 -1.8863 + 1505TIP3 OH220661 4.603 5.706 0.501 0.0029 -0.3890 0.5906 + 1505TIP3 H120662 4.520 5.746 0.474 -2.0121 -3.3720 1.7222 + 1505TIP3 H220663 4.626 5.751 0.582 0.9156 2.1129 -0.9547 + 1506TIP3 OH220664 2.690 1.754 5.738 -0.0794 -0.1003 -0.3184 + 1506TIP3 H120665 2.760 1.768 5.674 -0.5869 0.9155 -0.6665 + 1506TIP3 H220666 2.725 1.688 5.797 1.4212 0.8310 -0.1251 + 1507TIP3 OH220667 0.517 2.959 5.787 -0.5908 0.5905 0.5399 + 1507TIP3 H120668 0.502 2.939 5.695 0.1440 -0.2474 0.5913 + 1507TIP3 H220669 0.613 2.959 5.797 -0.6617 -0.7595 1.5881 + 1508TIP3 OH220670 6.480 6.673 0.757 0.1631 0.7719 -0.3790 + 1508TIP3 H120671 6.458 6.605 0.821 -0.0894 0.1854 -1.0874 + 1508TIP3 H220672 6.466 6.755 0.805 1.3462 0.3330 0.7628 + 1509TIP3 OH220673 4.486 5.359 1.042 -0.1049 -1.0364 0.2867 + 1509TIP3 H120674 4.576 5.373 1.071 0.8591 -1.5090 -2.2166 + 1509TIP3 H220675 4.471 5.266 1.058 0.0373 -1.0631 0.2705 + 1510TIP3 OH220676 2.162 0.634 0.345 -0.6527 0.7610 0.5593 + 1510TIP3 H120677 2.168 0.708 0.284 -3.0161 0.1743 -0.4959 + 1510TIP3 H220678 2.136 0.673 0.428 1.1588 1.4098 0.8612 + 1511TIP3 OH220679 0.255 1.803 5.032 0.0347 -0.3751 0.2513 + 1511TIP3 H120680 0.256 1.727 4.975 0.5360 -0.2622 0.1011 + 1511TIP3 H220681 0.200 1.867 4.987 -0.1892 -0.5641 0.2616 + 1512TIP3 OH220682 0.853 4.218 4.435 0.3041 0.1444 0.5551 + 1512TIP3 H120683 0.825 4.130 4.409 0.8072 -0.1616 1.0367 + 1512TIP3 H220684 0.900 4.251 4.358 1.7319 -0.7355 1.0075 + 1513TIP3 OH220685 2.631 0.102 5.337 -0.3216 -0.2610 0.2202 + 1513TIP3 H120686 2.708 0.148 5.370 -0.2871 1.2287 -1.7509 + 1513TIP3 H220687 2.663 0.046 5.268 -0.8597 -0.4661 0.1285 + 1514TIP3 OH220688 5.300 6.518 1.023 -0.0024 0.5940 -0.0578 + 1514TIP3 H120689 5.323 6.605 1.055 -0.3345 0.5886 0.2005 + 1514TIP3 H220690 5.230 6.489 1.082 0.6281 -0.1575 0.3291 + 1515TIP3 OH220691 0.864 1.932 5.830 -0.4289 -0.4268 0.1609 + 1515TIP3 H120692 0.887 2.014 5.786 -1.4026 0.6146 1.5054 + 1515TIP3 H220693 0.934 1.871 5.805 2.9865 2.0654 2.6497 + 1516TIP3 OH220694 0.266 3.980 5.513 0.1472 -0.2861 -0.3897 + 1516TIP3 H120695 0.356 4.012 5.513 1.1534 -2.7745 1.2210 + 1516TIP3 H220696 0.212 4.059 5.514 2.3713 1.3558 1.3009 + 1517TIP3 OH220697 2.566 4.472 5.695 0.1137 -0.0204 -0.0559 + 1517TIP3 H120698 2.608 4.404 5.642 -1.8643 0.2990 -2.2371 + 1517TIP3 H220699 2.504 4.424 5.750 -0.6960 -0.1163 -1.0055 + 1518TIP3 OH220700 2.299 1.169 1.249 -0.2207 -0.5657 0.1157 + 1518TIP3 H120701 2.383 1.191 1.290 -1.2417 0.9291 1.5201 + 1518TIP3 H220702 2.253 1.253 1.241 -0.6894 -1.0212 -2.8007 + 1519TIP3 OH220703 2.596 6.817 5.822 -0.0951 -0.1750 0.6853 + 1519TIP3 H120704 2.631 6.906 5.827 1.6572 -0.8511 1.3127 + 1519TIP3 H220705 2.621 6.787 5.735 0.2737 -0.4241 0.8766 + 1520TIP3 OH220706 4.998 3.108 0.522 -0.7253 0.0771 0.5484 + 1520TIP3 H120707 4.965 3.164 0.592 1.6567 0.3722 1.5356 + 1520TIP3 H220708 5.091 3.096 0.542 0.4104 1.1558 -3.1804 + 1521TIP3 OH220709 6.749 2.783 5.219 0.6697 -0.2464 0.5843 + 1521TIP3 H120710 6.828 2.757 5.171 1.5281 1.8530 0.7817 + 1521TIP3 H220711 6.726 2.868 5.184 -1.1458 -0.5197 1.0213 + 1522TIP3 OH220712 3.085 4.286 4.990 0.8837 -0.2801 0.0502 + 1522TIP3 H120713 3.125 4.338 4.921 1.5194 1.2768 1.5086 + 1522TIP3 H220714 3.157 4.270 5.051 0.2109 -1.0954 0.6486 + 1523TIP3 OH220715 4.179 0.807 0.951 -0.1009 -0.0759 0.0347 + 1523TIP3 H120716 4.124 0.769 1.019 -0.0302 -1.7880 -0.7985 + 1523TIP3 H220717 4.269 0.793 0.981 -0.0362 2.0499 1.0418 + 1524TIP3 OH220718 3.780 1.330 5.342 -0.4064 -0.1401 0.3035 + 1524TIP3 H120719 3.762 1.424 5.345 0.6441 0.0699 0.2746 + 1524TIP3 H220720 3.730 1.299 5.267 -0.8772 0.3624 0.3958 + 1525TIP3 OH220721 0.001 2.396 1.318 0.1458 0.0085 0.2061 + 1525TIP3 H120722 0.016 2.314 1.271 -1.1497 -0.1946 0.1017 + 1525TIP3 H220723 0.086 2.420 1.353 0.7438 -0.8493 -0.6313 + 1526TIP3 OH220724 1.750 5.596 5.117 0.5158 -0.0406 -0.4775 + 1526TIP3 H120725 1.786 5.670 5.069 0.3525 -1.5616 -3.1578 + 1526TIP3 H220726 1.823 5.536 5.127 -0.0335 -0.8948 -1.3196 + 1527TIP3 OH220727 6.536 4.755 4.942 -0.1629 -0.5732 -0.5341 + 1527TIP3 H120728 6.584 4.672 4.938 -1.0425 -1.1730 0.6106 + 1527TIP3 H220729 6.601 4.819 4.971 -0.1325 -1.4838 1.5791 + 1528TIP3 OH220730 0.864 2.852 5.131 0.6305 0.2878 0.1880 + 1528TIP3 H120731 0.778 2.811 5.122 0.7997 -0.1238 0.4219 + 1528TIP3 H220732 0.869 2.914 5.058 0.0411 0.4874 0.3144 + 1529TIP3 OH220733 6.714 1.023 0.744 0.0672 -0.2395 -0.3210 + 1529TIP3 H120734 6.764 1.083 0.687 -1.1180 1.8869 0.7496 + 1529TIP3 H220735 6.780 0.984 0.801 0.6448 2.7049 1.2485 + 1530TIP3 OH220736 1.194 3.837 5.935 -0.1929 -0.6742 -0.5185 + 1530TIP3 H120737 1.267 3.776 5.920 -0.1689 -0.5711 -0.8437 + 1530TIP3 H220738 1.128 3.811 5.872 0.7129 1.0644 -2.3237 + 1531TIP3 OH220739 6.302 3.255 0.208 0.0393 0.2623 0.1822 + 1531TIP3 H120740 6.341 3.289 0.288 -0.8564 2.0148 -0.0733 + 1531TIP3 H220741 6.221 3.305 0.197 -1.3771 -2.0037 -0.2601 + 1532TIP3 OH220742 6.225 3.163 0.540 0.3376 -0.0734 -0.2295 + 1532TIP3 H120743 6.266 3.247 0.520 0.4071 0.3922 1.6073 + 1532TIP3 H220744 6.150 3.157 0.480 -1.2936 2.6228 1.3213 + 1533TIP3 OH220745 2.047 6.234 6.037 -0.0690 -0.3005 -0.0841 + 1533TIP3 H120746 2.017 6.211 5.949 -0.6792 0.3663 -0.0567 + 1533TIP3 H220747 2.058 6.149 6.081 -0.3398 -0.6172 -0.6088 + 1534TIP3 OH220748 4.718 0.415 5.566 -0.5108 -0.0570 0.5048 + 1534TIP3 H120749 4.720 0.344 5.630 0.4986 0.1041 0.6703 + 1534TIP3 H220750 4.768 0.486 5.607 -0.6189 0.3670 -0.0849 + 1535TIP3 OH220751 0.860 6.021 6.354 0.0878 -0.2586 0.2114 + 1535TIP3 H120752 0.799 5.948 6.360 -0.0133 -0.1664 0.3157 + 1535TIP3 H220753 0.837 6.066 6.273 -0.4422 0.1834 0.6016 + 1536TIP3 OH220754 4.776 1.430 5.559 -0.7298 -0.2422 -0.0717 + 1536TIP3 H120755 4.713 1.499 5.579 -0.0176 0.6521 -0.7988 + 1536TIP3 H220756 4.732 1.374 5.496 -0.8219 0.3443 -0.5317 + 1537TIP3 OH220757 3.319 2.108 5.804 -0.1180 0.4041 0.0545 + 1537TIP3 H120758 3.254 2.052 5.760 -1.3732 1.9269 -0.1272 + 1537TIP3 H220759 3.354 2.053 5.874 -1.6753 -0.4692 0.2041 + 1538TIP3 OH220760 0.774 5.365 0.352 0.5365 0.3103 -0.2584 + 1538TIP3 H120761 0.773 5.332 0.442 0.3972 0.9041 -0.0347 + 1538TIP3 H220762 0.847 5.428 0.351 -0.4065 1.4457 -0.1284 + 1539TIP3 OH220763 3.402 3.035 1.534 -0.2215 0.1978 0.3530 + 1539TIP3 H120764 3.457 3.078 1.598 -1.0698 -0.2246 1.3982 + 1539TIP3 H220765 3.364 3.106 1.482 0.2471 0.5575 0.5041 + 1540TIP3 OH220766 5.040 3.801 4.384 -0.4392 -0.2096 -0.7623 + 1540TIP3 H120767 5.023 3.886 4.342 0.1367 0.3714 0.1198 + 1540TIP3 H220768 4.954 3.767 4.406 -0.6979 -0.0435 -1.4934 + 1541TIP3 OH220769 6.484 5.235 0.244 -0.0143 0.2506 0.0126 + 1541TIP3 H120770 6.448 5.146 0.249 0.2026 0.1425 -0.3407 + 1541TIP3 H220771 6.412 5.291 0.272 -0.3600 0.0111 -0.3805 + 1542TIP3 OH220772 1.733 3.664 0.571 -0.3873 0.6299 0.2099 + 1542TIP3 H120773 1.705 3.639 0.659 -0.6495 -0.1360 -0.0849 + 1542TIP3 H220774 1.778 3.587 0.537 -0.6169 0.7857 -0.4734 + 1543TIP3 OH220775 4.887 4.609 0.334 0.9316 -0.2638 0.0988 + 1543TIP3 H120776 4.829 4.564 0.395 1.1851 -0.2045 0.3905 + 1543TIP3 H220777 4.974 4.576 0.356 1.2088 0.8980 0.8046 + 1544TIP3 OH220778 5.710 2.900 1.729 -0.0148 -0.0727 0.4923 + 1544TIP3 H120779 5.622 2.925 1.702 0.6848 1.2775 -0.7198 + 1544TIP3 H220780 5.697 2.836 1.799 -1.9377 0.6649 0.8640 + 1545TIP3 OH220781 6.516 5.673 0.213 0.2488 -0.0157 -0.1771 + 1545TIP3 H120782 6.552 5.587 0.233 1.4678 0.5208 0.0234 + 1545TIP3 H220783 6.445 5.684 0.276 -0.4021 -1.1638 -0.6842 + 1546TIP3 OH220784 0.552 2.216 5.668 0.0046 -0.4619 0.0985 + 1546TIP3 H120785 0.619 2.177 5.612 1.1514 1.2837 0.1904 + 1546TIP3 H220786 0.485 2.246 5.607 0.5259 0.0537 -0.2323 + 1547TIP3 OH220787 6.163 1.340 1.685 0.3675 0.4199 -0.1315 + 1547TIP3 H120788 6.133 1.425 1.652 0.6767 0.5597 -0.0500 + 1547TIP3 H220789 6.083 1.299 1.718 -0.0821 0.0068 -1.6375 + 1548TIP3 OH220790 0.722 5.333 6.212 -0.2475 -0.0097 -0.1363 + 1548TIP3 H120791 0.816 5.337 6.228 -0.1402 1.3074 -0.9392 + 1548TIP3 H220792 0.714 5.314 6.119 -0.7852 -0.6338 0.0336 + 1549TIP3 OH220793 5.951 2.393 6.389 0.7298 -0.0401 -0.3255 + 1549TIP3 H120794 6.000 2.395 0.059 0.4163 0.4928 -0.1468 + 1549TIP3 H220795 5.954 2.483 6.357 0.5758 -0.1800 -0.7322 + 1550TIP3 OH220796 2.097 5.350 0.783 0.5110 -0.4810 0.3680 + 1550TIP3 H120797 2.140 5.287 0.842 -2.2832 -0.9450 2.0578 + 1550TIP3 H220798 2.006 5.322 0.780 0.1319 0.6537 -2.7944 + 1551TIP3 OH220799 6.716 4.037 5.593 0.3769 -0.1477 -0.1787 + 1551TIP3 H120800 6.652 4.065 5.659 0.3630 -0.8624 0.1154 + 1551TIP3 H220801 6.679 4.067 5.510 0.5886 1.1231 0.1612 + 1552TIP3 OH220802 2.724 2.221 0.635 -0.4627 -0.5926 -0.3284 + 1552TIP3 H120803 2.723 2.200 0.728 -1.9289 0.1879 -0.1387 + 1552TIP3 H220804 2.711 2.316 0.631 -1.2280 -0.7147 -1.3305 + 1553TIP3 OH220805 5.606 0.852 5.315 0.1905 -0.0097 -0.1280 + 1553TIP3 H120806 5.641 0.799 5.243 0.8201 -1.6120 1.3099 + 1553TIP3 H220807 5.524 0.808 5.339 0.3361 0.1100 0.5887 + 1554TIP3 OH220808 0.723 2.084 1.019 0.0924 0.0844 -0.0301 + 1554TIP3 H120809 0.641 2.063 0.973 0.3845 -0.4157 -0.3427 + 1554TIP3 H220810 0.709 2.051 1.108 -0.6433 1.4552 0.3912 + 1555TIP3 OH220811 2.030 0.719 1.245 -0.3135 0.1970 0.0934 + 1555TIP3 H120812 1.981 0.781 1.299 -0.4015 -0.9701 1.3984 + 1555TIP3 H220813 2.083 0.669 1.307 -0.0050 -0.8227 -0.9536 + 1556TIP3 OH220814 4.036 5.206 6.113 -0.4465 -0.3956 0.6919 + 1556TIP3 H120815 4.006 5.297 6.107 0.1958 -0.1654 0.8322 + 1556TIP3 H220816 3.991 5.171 6.190 -0.8066 -0.2411 0.5556 + 1557TIP3 OH220817 2.627 1.156 0.852 0.4291 -0.0114 -0.3131 + 1557TIP3 H120818 2.653 1.065 0.835 0.1821 -0.1910 0.2459 + 1557TIP3 H220819 2.667 1.177 0.936 0.2711 0.3093 -0.3160 + 1558TIP3 OH220820 3.382 2.610 6.122 -0.6986 0.0169 0.3250 + 1558TIP3 H120821 3.374 2.697 6.161 -1.1860 0.5712 -0.9527 + 1558TIP3 H220822 3.405 2.626 6.031 0.8197 -1.2540 0.4469 + 1559TIP3 OH220823 0.725 3.877 5.649 -0.1780 -0.2393 0.2923 + 1559TIP3 H120824 0.737 3.947 5.714 -1.2870 -0.1298 0.3936 + 1559TIP3 H220825 0.797 3.889 5.588 -2.1589 3.1883 -1.6795 + 1560TIP3 OH220826 5.949 5.533 0.199 -0.2569 -0.0689 -0.2051 + 1560TIP3 H120827 5.866 5.534 0.151 -0.1533 1.7482 -0.4283 + 1560TIP3 H220828 6.006 5.593 0.149 1.2067 -1.2601 -0.0586 + 1561TIP3 OH220829 6.815 3.738 1.234 0.1220 0.2505 -0.1269 + 1561TIP3 H120830 6.795 3.645 1.245 0.5671 0.3657 2.0378 + 1561TIP3 H220831 6.730 3.781 1.236 -0.0798 -0.0739 -1.0441 + 1562TIP3 OH220832 1.730 5.463 4.326 -0.1568 0.0971 0.0716 + 1562TIP3 H120833 1.792 5.479 4.397 0.4652 2.3160 -0.8759 + 1562TIP3 H220834 1.659 5.526 4.341 -1.0629 -0.8401 -0.1480 + 1563TIP3 OH220835 5.808 4.196 0.125 0.0875 -0.7157 -0.2633 + 1563TIP3 H120836 5.788 4.210 0.032 0.3757 -0.8488 -0.3454 + 1563TIP3 H220837 5.722 4.196 0.168 -0.1139 -1.4725 -0.6423 + 1564TIP3 OH220838 5.223 4.297 0.811 0.1094 0.4046 -0.0597 + 1564TIP3 H120839 5.272 4.266 0.887 -0.2592 1.1780 0.5078 + 1564TIP3 H220840 5.160 4.360 0.847 -0.9877 -0.2196 -0.8354 + 1565TIP3 OH220841 6.319 3.977 6.217 -0.2746 -0.4900 -0.7083 + 1565TIP3 H120842 6.288 3.887 6.223 -3.6550 0.5963 0.6190 + 1565TIP3 H220843 6.294 4.006 6.129 -1.5262 -0.1672 -0.2720 + 1566TIP3 OH220844 6.557 2.268 5.450 -0.0023 0.2876 0.2409 + 1566TIP3 H120845 6.554 2.354 5.408 -2.0578 -0.7738 -2.0418 + 1566TIP3 H220846 6.473 2.261 5.497 0.0785 -0.5299 0.2831 + 1567TIP3 OH220847 0.665 0.448 0.611 -0.0127 -0.2522 0.2913 + 1567TIP3 H120848 0.606 0.487 0.676 -0.0289 -0.5451 0.4578 + 1567TIP3 H220849 0.611 0.435 0.534 -0.0196 0.0073 0.2520 + 1568TIP3 OH220850 1.332 5.762 5.534 0.4890 -0.1033 -0.0899 + 1568TIP3 H120851 1.398 5.799 5.474 1.3931 -0.2977 0.7470 + 1568TIP3 H220852 1.325 5.828 5.604 -0.1127 -0.1520 -0.1021 + 1569TIP3 OH220853 4.142 6.249 5.711 -0.0833 -0.7723 0.2504 + 1569TIP3 H120854 4.093 6.171 5.684 -1.5147 -0.2390 1.2238 + 1569TIP3 H220855 4.203 6.217 5.777 0.9863 -1.4512 -1.0064 + 1570TIP3 OH220856 2.075 0.243 6.401 -0.1696 0.6092 0.2109 + 1570TIP3 H120857 2.112 0.277 6.320 -0.0665 0.1841 0.0716 + 1570TIP3 H220858 2.006 0.305 0.013 -0.3992 0.5795 -0.3600 + 1571TIP3 OH220859 5.383 5.793 5.584 -0.5927 0.6078 -0.0457 + 1571TIP3 H120860 5.430 5.795 5.501 -1.2405 -2.2089 -0.6068 + 1571TIP3 H220861 5.294 5.819 5.561 -1.0366 -1.1703 -0.5382 + 1572TIP3 OH220862 0.204 2.695 0.995 0.1285 -0.0527 0.2208 + 1572TIP3 H120863 0.231 2.786 0.986 0.6639 -0.1614 0.6971 + 1572TIP3 H220864 0.169 2.689 1.084 -1.6283 0.1172 -0.4068 + 1573TIP3 OH220865 4.136 0.849 0.692 0.2248 -0.4793 -0.7822 + 1573TIP3 H120866 4.042 0.840 0.709 0.3624 -2.4995 -0.7924 + 1573TIP3 H220867 4.177 0.840 0.777 0.3923 2.0995 -0.5192 + 1574TIP3 OH220868 3.122 1.744 0.799 -0.3880 -0.3912 0.2804 + 1574TIP3 H120869 3.070 1.722 0.722 0.6070 3.4520 -1.7099 + 1574TIP3 H220870 3.205 1.698 0.787 -1.0118 -1.5681 0.2872 + 1575TIP3 OH220871 6.864 1.593 6.149 0.2773 0.7209 -0.6636 + 1575TIP3 H120872 0.001 1.526 6.194 -2.4146 -0.4173 1.0213 + 1575TIP3 H220873 6.881 1.674 6.197 -0.2245 0.1450 0.5199 + 1576TIP3 OH220874 0.564 3.998 5.005 0.5384 -0.5951 0.1640 + 1576TIP3 H120875 0.484 3.960 5.042 -1.4172 -0.0565 -3.1516 + 1576TIP3 H220876 0.627 3.926 5.004 -0.2685 -1.3804 1.6761 + 1577TIP3 OH220877 4.850 6.617 5.665 -0.1891 -0.0861 0.3088 + 1577TIP3 H120878 4.829 6.572 5.583 1.6865 -1.2653 0.4078 + 1577TIP3 H220879 4.863 6.546 5.728 -2.8431 0.8241 2.0155 + 1578TIP3 OH220880 4.573 2.409 0.366 0.0063 -0.1151 0.2192 + 1578TIP3 H120881 4.492 2.376 0.406 -0.2493 0.6306 0.3256 + 1578TIP3 H220882 4.627 2.331 0.355 -0.8063 -0.6589 -0.0393 + 1579TIP3 OH220883 4.991 2.109 1.353 0.1712 -0.1436 -0.1171 + 1579TIP3 H120884 4.987 2.185 1.411 0.6996 -0.7648 0.7609 + 1579TIP3 H220885 5.084 2.088 1.348 0.2307 0.3527 -1.8277 + 1580TIP3 OH220886 4.002 4.405 5.631 0.2720 -0.0994 -0.0937 + 1580TIP3 H120887 4.019 4.467 5.560 -0.6345 0.7954 0.4304 + 1580TIP3 H220888 3.968 4.327 5.587 -4.2007 1.7882 -0.6043 + 1581TIP3 OH220889 2.694 0.847 0.228 -0.0010 -0.0380 0.0454 + 1581TIP3 H120890 2.771 0.811 0.272 -0.1691 1.1510 1.3705 + 1581TIP3 H220891 2.621 0.828 0.287 -0.6681 -0.6471 -0.9326 + 1582TIP3 OH220892 5.053 3.673 1.761 0.2454 -0.1249 0.1838 + 1582TIP3 H120893 4.979 3.683 1.821 0.9674 0.1507 1.0506 + 1582TIP3 H220894 5.055 3.756 1.712 0.1904 -0.0023 0.3901 + 1583TIP3 OH220895 3.937 5.974 4.706 -0.6308 0.2996 -0.1364 + 1583TIP3 H120896 4.000 6.002 4.773 2.0824 -0.4974 -2.1927 + 1583TIP3 H220897 3.941 5.878 4.708 -1.1885 0.2562 -0.8317 + 1584TIP3 OH220898 5.514 2.168 0.159 -0.6676 -0.2114 -0.7572 + 1584TIP3 H120899 5.606 2.162 0.183 0.1724 4.3681 -1.9013 + 1584TIP3 H220900 5.467 2.148 0.240 1.3931 -0.7626 0.3637 + 1585TIP3 OH220901 1.001 0.218 1.363 0.1767 0.1652 0.3742 + 1585TIP3 H120902 1.038 0.183 1.444 -2.1423 -0.0427 1.4380 + 1585TIP3 H220903 0.996 0.142 1.305 -2.8304 -0.9856 1.9170 + 1586TIP3 OH220904 2.261 3.196 5.890 0.2372 0.1152 -0.1737 + 1586TIP3 H120905 2.322 3.168 5.821 -0.2859 1.5097 -1.2305 + 1586TIP3 H220906 2.216 3.115 5.915 0.8088 -0.5114 -1.0880 + 1587TIP3 OH220907 6.165 1.007 1.037 -0.3629 -0.2838 0.1922 + 1587TIP3 H120908 6.259 1.027 1.037 -0.0347 -1.6867 -0.3803 + 1587TIP3 H220909 6.154 0.944 1.109 -1.1288 0.8543 1.1163 + 1588TIP3 OH220910 4.738 0.984 1.277 -0.3459 0.1721 0.4073 + 1588TIP3 H120911 4.687 1.013 1.352 -2.9475 0.2833 -1.2623 + 1588TIP3 H220912 4.821 0.954 1.314 -0.2052 3.1919 2.9315 + 1589TIP3 OH220913 6.314 1.652 4.933 0.5107 -0.1615 -0.7103 + 1589TIP3 H120914 6.301 1.710 4.857 0.0104 1.0410 0.2615 + 1589TIP3 H220915 6.369 1.703 4.993 1.0735 -1.1810 -0.3364 + 1590TIP3 OH220916 5.560 3.951 5.630 -0.0178 -0.2407 -0.3123 + 1590TIP3 H120917 5.508 3.997 5.564 1.3239 0.0757 -1.1901 + 1590TIP3 H220918 5.533 3.859 5.622 -0.7047 -0.0312 -0.4831 + 1591TIP3 OH220919 5.898 0.310 0.077 -0.2182 0.4006 0.0958 + 1591TIP3 H120920 5.948 0.251 0.020 -0.9964 -0.8122 0.6239 + 1591TIP3 H220921 5.845 0.363 0.017 0.5892 0.6688 -0.3911 + 1592TIP3 OH220922 3.269 1.789 0.454 0.8142 -0.3956 0.8785 + 1592TIP3 H120923 3.350 1.752 0.489 0.0551 -0.7029 2.4054 + 1592TIP3 H220924 3.211 1.713 0.445 0.7230 -0.1988 -0.3246 + 1593TIP3 OH220925 1.473 3.346 6.187 -0.8734 -0.5517 -0.6193 + 1593TIP3 H120926 1.539 3.364 6.120 -1.0515 0.8782 -0.4367 + 1593TIP3 H220927 1.433 3.431 6.205 -1.7740 -1.1503 0.3197 + 1594TIP3 OH220928 3.026 2.868 5.300 0.1438 0.1403 0.4091 + 1594TIP3 H120929 2.957 2.812 5.264 0.5281 1.0026 -1.8035 + 1594TIP3 H220930 3.080 2.890 5.225 1.1045 1.9339 1.5725 + 1595TIP3 OH220931 1.345 5.124 0.278 0.1576 0.7128 0.5896 + 1595TIP3 H120932 1.409 5.108 0.347 0.8547 1.2579 0.0873 + 1595TIP3 H220933 1.396 5.120 0.197 -1.0264 -2.4078 -0.1649 + 1596TIP3 OH220934 0.639 6.634 5.630 0.2850 -0.5140 0.4767 + 1596TIP3 H120935 0.645 6.556 5.684 -1.2313 -0.1678 1.2027 + 1596TIP3 H220936 0.724 6.677 5.640 0.4717 -1.1059 1.5873 + 1597TIP3 OH220937 2.318 0.690 2.025 0.0639 -0.4042 -0.0213 + 1597TIP3 H120938 2.352 0.774 1.992 -0.3531 0.1485 0.9171 + 1597TIP3 H220939 2.256 0.662 1.958 -0.7441 0.6774 0.2507 + 1598TIP3 OH220940 5.035 2.590 1.489 0.6482 0.0581 0.0604 + 1598TIP3 H120941 5.092 2.648 1.438 -0.5494 2.7089 1.5562 + 1598TIP3 H220942 5.032 2.628 1.576 -2.1721 -0.8342 0.4683 + 1599TIP3 OH220943 3.061 2.176 6.088 -0.3436 -0.2989 -0.4197 + 1599TIP3 H120944 3.029 2.128 6.012 -1.6186 1.1074 -0.8244 + 1599TIP3 H220945 2.985 2.182 6.147 -0.0286 0.6134 -0.0829 + 1600TIP3 OH220946 4.142 4.245 5.284 0.1923 -0.2552 -0.1904 + 1600TIP3 H120947 4.071 4.245 5.349 -0.2326 -0.5794 -0.6475 + 1600TIP3 H220948 4.104 4.204 5.207 0.6888 0.1487 -0.6592 + 1601TIP3 OH220949 5.668 2.383 1.718 -0.3906 0.6231 0.4888 + 1601TIP3 H120950 5.680 2.289 1.727 -1.9839 0.3507 0.0318 + 1601TIP3 H220951 5.686 2.418 1.805 -0.5622 -0.1888 0.8590 + 1602TIP3 OH220952 4.047 2.067 5.056 -0.3937 0.2080 0.6391 + 1602TIP3 H120953 4.116 2.005 5.079 0.2841 0.8256 0.3489 + 1602TIP3 H220954 3.965 2.023 5.078 0.0157 -1.1720 -0.4683 + 1603TIP3 OH220955 2.041 2.172 6.085 -0.2030 0.0559 0.0078 + 1603TIP3 H120956 1.999 2.254 6.110 -3.2759 -2.1390 2.9363 + 1603TIP3 H220957 2.025 2.165 5.991 1.8224 3.5012 -0.7957 + 1604TIP3 OH220958 3.461 5.453 0.670 -0.4270 -0.1002 0.0419 + 1604TIP3 H120959 3.503 5.493 0.747 1.5846 -2.5996 0.3425 + 1604TIP3 H220960 3.407 5.383 0.706 2.0779 -2.6241 -0.8024 + 1605TIP3 OH220961 3.509 4.270 1.261 -0.1836 -0.2641 -0.0675 + 1605TIP3 H120962 3.502 4.360 1.294 1.2246 -0.2442 0.2686 + 1605TIP3 H220963 3.433 4.225 1.298 -1.3233 0.9528 -0.8538 + 1606TIP3 OH220964 5.002 0.711 4.849 0.4010 0.1773 0.6718 + 1606TIP3 H120965 4.969 0.695 4.761 2.0239 -0.8741 0.1961 + 1606TIP3 H220966 5.002 0.624 4.890 0.0875 0.5838 1.5581 + 1607TIP3 OH220967 1.638 4.619 0.363 0.1019 -0.4115 0.7642 + 1607TIP3 H120968 1.634 4.571 0.280 1.4403 -2.4130 1.7796 + 1607TIP3 H220969 1.704 4.687 0.349 1.5230 -1.7613 0.6193 + 1608TIP3 OH220970 4.525 5.891 5.712 0.8732 1.1690 0.3991 + 1608TIP3 H120971 4.463 5.859 5.778 0.5200 1.0256 0.0053 + 1608TIP3 H220972 4.600 5.923 5.762 1.1595 -0.0919 0.8282 + 1609TIP3 OH220973 1.568 5.711 4.847 -0.1104 0.1075 -0.5261 + 1609TIP3 H120974 1.658 5.743 4.856 -0.2419 0.3842 -0.1343 + 1609TIP3 H220975 1.516 5.775 4.897 -0.3933 -0.6511 0.1694 + 1610TIP3 OH220976 1.064 4.606 4.744 0.3588 0.5947 -0.3752 + 1610TIP3 H120977 0.981 4.577 4.784 1.6878 0.3940 2.4961 + 1610TIP3 H220978 1.062 4.567 4.656 -1.1664 -2.2398 0.7484 + 1611TIP3 OH220979 6.663 4.829 0.592 -0.2474 -0.2583 0.6757 + 1611TIP3 H120980 6.666 4.743 0.633 -1.6133 -0.5980 0.1061 + 1611TIP3 H220981 6.651 4.890 0.665 0.8401 -0.5244 1.0882 + 1612TIP3 OH220982 5.510 4.534 4.132 0.2035 -0.3072 -0.2831 + 1612TIP3 H120983 5.600 4.559 4.151 -0.0353 0.4670 -0.1524 + 1612TIP3 H220984 5.483 4.480 4.207 -0.0116 0.9187 0.5484 + 1613TIP3 OH220985 0.444 0.824 5.682 -0.2188 -0.2311 -0.3351 + 1613TIP3 H120986 0.383 0.878 5.632 -1.1394 -0.1894 0.7857 + 1613TIP3 H220987 0.493 0.887 5.735 -0.6209 -0.4043 0.2556 + 1614TIP3 OH220988 5.639 5.212 0.404 -0.1782 -0.1450 -0.1799 + 1614TIP3 H120989 5.608 5.218 0.494 -0.3161 -0.7602 -0.1855 + 1614TIP3 H220990 5.734 5.224 0.410 -0.1820 -0.2231 0.0500 + 1615TIP3 OH220991 0.971 5.306 0.000 0.1608 -0.7913 -0.3896 + 1615TIP3 H120992 1.058 5.326 0.033 0.2207 -0.2332 -0.8768 + 1615TIP3 H220993 0.932 5.251 0.068 -0.0534 1.0680 1.0798 + 1616TIP3 OH220994 1.638 3.774 4.899 0.0259 0.8206 -0.2497 + 1616TIP3 H120995 1.545 3.750 4.898 -0.1951 1.5662 0.7204 + 1616TIP3 H220996 1.673 3.739 4.817 -1.3006 1.3091 -1.0545 + 1617TIP3 OH220997 0.912 5.443 5.653 -0.0802 0.2878 -0.4541 + 1617TIP3 H120998 0.991 5.492 5.675 0.9642 -0.8584 -1.5196 + 1617TIP3 H220999 0.940 5.352 5.653 -1.0957 -0.0561 -2.0793 + 1618TIP3 OH221000 6.397 0.653 1.495 0.0835 -0.5170 0.1230 + 1618TIP3 H121001 6.329 0.590 1.518 -0.4795 -0.0404 -0.2009 + 1618TIP3 H221002 6.443 0.670 1.577 1.6189 -2.9007 -0.1406 + 1619TIP3 OH221003 5.117 0.131 0.002 -0.3714 -0.0245 0.0145 + 1619TIP3 H121004 5.166 0.156 0.080 -0.0940 2.9190 -0.9724 + 1619TIP3 H221005 5.176 0.151 6.341 -0.6007 -2.7584 -1.0203 + 1620TIP3 OH221006 2.890 0.517 0.108 0.4119 -0.1700 -0.2834 + 1620TIP3 H121007 2.966 0.521 0.166 -0.4829 0.0176 0.9284 + 1620TIP3 H221008 2.815 0.522 0.167 -0.5486 0.5754 -1.5103 + 1621TIP3 OH221009 5.665 5.120 5.300 0.1306 0.4098 0.3683 + 1621TIP3 H121010 5.665 5.181 5.226 1.3187 0.2018 0.1713 + 1621TIP3 H221011 5.586 5.068 5.288 -0.2858 1.1363 -0.1206 + 1622TIP3 OH221012 5.507 1.116 5.429 0.0321 0.1455 -0.3842 + 1622TIP3 H121013 5.451 1.049 5.466 0.4110 0.9034 1.7040 + 1622TIP3 H221014 5.529 1.084 5.341 -0.1317 -2.2335 0.3855 + 1623TIP3 OH221015 2.041 0.028 5.324 -0.3008 -0.1524 0.0799 + 1623TIP3 H121016 2.118 0.017 5.268 1.6684 -0.4553 2.6228 + 1623TIP3 H221017 2.026 6.857 5.362 0.3554 0.5862 2.2024 + 1624TIP3 OH221018 6.688 0.120 0.372 0.3560 -0.0833 0.1840 + 1624TIP3 H121019 6.781 0.131 0.352 0.5952 -1.2747 0.5980 + 1624TIP3 H221020 6.686 0.087 0.462 -0.4141 -0.9953 -0.1504 + 1625TIP3 OH221021 4.583 6.180 0.426 0.6463 -0.1457 -0.3765 + 1625TIP3 H121022 4.674 6.155 0.442 0.9847 1.7018 1.0353 + 1625TIP3 H221023 4.561 6.235 0.501 -0.6391 1.9700 -2.1918 + 1626TIP3 OH221024 0.943 0.704 6.283 0.4683 0.5329 0.3989 + 1626TIP3 H121025 0.961 0.690 6.376 1.1136 -0.1617 0.1830 + 1626TIP3 H221026 1.009 0.652 6.238 -0.5208 -0.0098 -0.4596 + 1627TIP3 OH221027 2.787 0.122 5.086 0.4368 -0.2044 -0.3493 + 1627TIP3 H121028 2.791 0.108 4.991 0.7871 0.4580 -0.4388 + 1627TIP3 H221029 2.799 0.034 5.123 -1.3392 -0.7203 -0.9243 + 1628TIP3 OH221030 1.985 3.015 5.724 -0.1391 -0.3014 0.4024 + 1628TIP3 H121031 1.947 2.927 5.721 -0.9589 0.0608 -0.6948 + 1628TIP3 H221032 1.963 3.053 5.639 1.5131 0.4385 0.2695 + 1629TIP3 OH221033 0.421 1.587 0.751 0.0662 -0.7893 -0.0625 + 1629TIP3 H121034 0.416 1.664 0.808 -0.1686 0.1463 -1.2959 + 1629TIP3 H221035 0.424 1.513 0.811 1.5461 0.2224 1.1958 + 1630TIP3 OH221036 5.857 2.012 6.218 -0.3032 -0.0160 -0.4845 + 1630TIP3 H121037 5.947 1.981 6.234 -0.3136 -0.1943 -0.7662 + 1630TIP3 H221038 5.803 1.933 6.227 -0.6770 0.4082 1.6356 + 1631TIP3 OH221039 5.010 3.746 1.016 -0.0222 0.1823 -0.7566 + 1631TIP3 H121040 5.053 3.681 1.071 2.9614 0.6348 -2.3126 + 1631TIP3 H221041 5.048 3.829 1.043 1.5507 0.4222 -3.3500 + 1632TIP3 OH221042 0.943 4.520 0.327 0.0288 -0.2728 -0.6044 + 1632TIP3 H121043 0.886 4.597 0.327 0.5808 0.1495 0.3370 + 1632TIP3 H221044 0.911 4.466 0.399 -0.5186 -1.0713 -1.4189 + 1633TIP3 OH221045 1.902 5.456 0.325 -0.0578 0.1988 -0.7177 + 1633TIP3 H121046 1.937 5.484 0.410 0.5831 -1.4192 -0.4139 + 1633TIP3 H221047 1.977 5.416 0.281 -0.6240 0.1499 -1.6483 + 1634TIP3 OH221048 3.080 3.895 1.290 0.0263 -0.6533 -0.3933 + 1634TIP3 H121049 3.002 3.927 1.245 -1.1182 -0.0087 1.8997 + 1634TIP3 H221050 3.065 3.801 1.300 1.0818 -1.1312 -2.7457 + 1635TIP3 OH221051 4.636 0.690 1.211 -0.3614 -0.2025 0.0924 + 1635TIP3 H121052 4.701 0.708 1.279 -0.0353 3.1180 -0.9206 + 1635TIP3 H221053 4.555 0.672 1.258 0.1523 0.7666 1.4024 + 1636TIP3 OH221054 4.923 3.239 1.432 0.1311 0.4043 -0.1919 + 1636TIP3 H121055 4.912 3.159 1.380 0.1296 -0.1634 0.6736 + 1636TIP3 H221056 4.899 3.214 1.521 -0.9255 1.6358 -0.0971 + 1637TIP3 OH221057 1.825 2.821 5.139 0.7829 -0.5969 -0.2609 + 1637TIP3 H121058 1.789 2.848 5.055 -0.2611 -2.3050 -0.3945 + 1637TIP3 H221059 1.752 2.826 5.200 1.4631 0.3461 0.5023 + 1638TIP3 OH221060 6.012 2.063 1.146 0.3857 -0.0115 0.5052 + 1638TIP3 H121061 6.025 2.120 1.222 -1.0071 1.5464 -0.3466 + 1638TIP3 H221062 6.088 2.080 1.091 -0.4618 1.8334 -0.1740 + 1639TIP3 OH221063 4.629 2.291 0.695 -0.2729 -0.1093 -0.8554 + 1639TIP3 H121064 4.722 2.309 0.679 -0.2545 1.0344 0.3785 + 1639TIP3 H221065 4.627 2.255 0.783 -1.0759 0.5758 -0.5875 + 1640TIP3 OH221066 2.655 2.497 0.512 0.7422 -0.2885 -0.0757 + 1640TIP3 H121067 2.560 2.484 0.509 0.8261 -0.9427 -0.0727 + 1640TIP3 H221068 2.678 2.535 0.428 0.3906 0.4984 0.1755 + 1641TIP3 OH221069 2.116 1.021 5.372 0.2850 -0.3797 0.1229 + 1641TIP3 H121070 2.147 0.994 5.286 0.6564 0.4508 -0.0075 + 1641TIP3 H221071 2.072 0.943 5.407 1.8703 -1.3544 0.0161 + 1642TIP3 OH221072 5.606 3.447 6.244 -0.1061 -0.4596 -0.6484 + 1642TIP3 H121073 5.621 3.439 6.150 -0.0867 0.5370 -0.7351 + 1642TIP3 H221074 5.517 3.481 6.252 -0.1156 -0.5597 -0.3097 + 1643TIP3 OH221075 1.727 4.646 6.051 0.3747 -0.0346 -0.6062 + 1643TIP3 H121076 1.755 4.598 6.129 0.4399 -1.2011 -1.3172 + 1643TIP3 H221077 1.809 4.671 6.008 0.3360 0.0998 -0.6016 + 1644TIP3 OH221078 6.502 5.458 0.678 -0.2186 0.6331 0.0866 + 1644TIP3 H121079 6.571 5.422 0.733 0.0664 -0.2847 -0.8446 + 1644TIP3 H221080 6.472 5.384 0.625 -0.4188 1.5004 -1.0532 + 1645TIP3 OH221081 6.143 6.415 0.534 0.2467 0.2845 0.0278 + 1645TIP3 H121082 6.237 6.401 0.543 0.1397 -0.2834 0.2921 + 1645TIP3 H221083 6.109 6.411 0.623 -0.2901 -1.5060 -0.2306 + 1646TIP3 OH221084 0.624 0.379 1.333 0.4051 -0.2050 -0.3772 + 1646TIP3 H121085 0.553 0.392 1.271 -1.6613 0.1411 1.9310 + 1646TIP3 H221086 0.672 0.462 1.333 -1.1753 0.7436 0.3582 + 1647TIP3 OH221087 4.398 5.479 0.418 -0.0580 -0.5947 -0.0223 + 1647TIP3 H121088 4.472 5.508 0.471 -1.4599 1.3912 0.9288 + 1647TIP3 H221089 4.347 5.423 0.476 -0.7708 0.3128 0.2332 + 1648TIP3 OH221090 1.215 5.562 1.231 0.2442 0.1897 0.0702 + 1648TIP3 H121091 1.304 5.566 1.196 -0.2423 -0.9983 -1.4352 + 1648TIP3 H221092 1.207 5.472 1.263 -0.8561 -0.1744 -1.1460 + 1649TIP3 OH221093 4.266 6.043 6.255 0.0078 -0.7059 0.2304 + 1649TIP3 H121094 4.195 6.074 6.311 -0.3493 0.4214 -0.8208 + 1649TIP3 H221095 4.231 6.046 6.166 1.4528 0.1627 -0.3431 + 1650TIP3 OH221096 0.450 3.209 1.655 -0.3367 -0.4318 -0.4719 + 1650TIP3 H121097 0.543 3.203 1.634 -0.2119 0.3594 -0.1753 + 1650TIP3 H221098 0.437 3.300 1.683 -1.2972 -0.3901 -0.9918 + 1651TIP3 OH221099 0.579 0.876 6.364 -0.0724 0.2389 0.1682 + 1651TIP3 H121100 0.587 0.797 6.310 0.1517 -0.6077 1.3978 + 1651TIP3 H221101 0.488 0.901 6.356 0.1757 0.7557 -1.4358 + 1652TIP3 OH221102 3.270 4.125 0.377 -0.0870 -0.4559 0.2350 + 1652TIP3 H121103 3.249 4.218 0.372 2.0025 0.0237 -1.9251 + 1652TIP3 H221104 3.353 4.118 0.330 1.1895 -3.0323 2.6476 + 1653TIP3 OH221105 0.083 6.698 0.622 0.1665 -0.1849 -0.1252 + 1653TIP3 H121106 0.045 6.626 0.672 0.1222 -0.2450 -0.2476 + 1653TIP3 H221107 0.178 6.688 0.633 0.2882 -1.6576 -2.1011 + 1654TIP3 OH221108 6.578 0.897 6.010 0.1279 0.2696 -0.0047 + 1654TIP3 H121109 6.577 0.977 6.062 -1.1523 0.2669 0.0009 + 1654TIP3 H221110 6.627 0.920 5.932 -0.4005 1.1281 -0.0945 + 1655TIP3 OH221111 1.990 4.305 6.260 0.2497 -0.5290 0.2381 + 1655TIP3 H121112 1.957 4.395 6.260 2.4779 0.3372 0.3938 + 1655TIP3 H221113 2.081 4.313 6.232 0.4125 -2.7857 -0.0178 + 1656TIP3 OH221114 3.594 4.721 0.946 0.0971 -0.7419 -0.2304 + 1656TIP3 H121115 3.653 4.778 0.995 -0.9896 -0.6960 1.0553 + 1656TIP3 H221116 3.519 4.707 1.004 -0.7573 -1.5299 -1.4718 + 1657TIP3 OH221117 4.343 5.820 4.704 -0.1544 -0.0783 -0.3872 + 1657TIP3 H121118 4.299 5.744 4.666 -1.0469 0.3947 -0.3482 + 1657TIP3 H221119 4.415 5.784 4.755 -1.5511 -1.0317 0.9809 + 1658TIP3 OH221120 0.660 1.725 6.016 -0.6772 -0.1897 0.5528 + 1658TIP3 H121121 0.712 1.688 5.944 1.0659 -0.8735 2.0866 + 1658TIP3 H221122 0.607 1.793 5.974 0.1480 -0.6665 -1.4043 + 1659TIP3 OH221123 2.340 1.092 5.681 -0.1272 -0.1591 0.1013 + 1659TIP3 H121124 2.411 1.035 5.651 0.0671 -0.1998 0.6270 + 1659TIP3 H221125 2.329 1.069 5.773 -0.7047 -0.0254 0.0652 + 1660TIP3 OH221126 3.323 6.383 0.160 0.1453 -0.2895 0.0747 + 1660TIP3 H121127 3.327 6.377 0.255 -0.2240 1.2800 0.2121 + 1660TIP3 H221128 3.410 6.414 0.134 -0.0773 0.2829 0.0001 + 1661TIP3 OH221129 0.572 5.127 5.092 0.2258 -0.0680 -0.0603 + 1661TIP3 H121130 0.652 5.084 5.062 0.8102 -1.0898 2.6811 + 1661TIP3 H221131 0.593 5.159 5.180 -2.0160 0.7330 0.2531 + 1662TIP3 OH221132 4.043 0.599 6.139 0.1620 -0.4004 -0.4367 + 1662TIP3 H121133 4.056 0.656 6.215 -3.6155 -0.1384 0.2059 + 1662TIP3 H221134 4.042 0.658 6.064 -0.8857 0.0556 -0.0866 + 1663TIP3 OH221135 2.282 1.506 1.018 -0.0725 -0.7350 0.4246 + 1663TIP3 H121136 2.315 1.438 0.959 -0.2290 -0.4566 0.0185 + 1663TIP3 H221137 2.248 1.457 1.093 -0.5527 -1.1375 -0.0457 + 1664TIP3 OH221138 4.562 2.977 0.742 0.1711 0.4531 -0.1890 + 1664TIP3 H121139 4.626 2.973 0.813 1.3958 0.0708 -1.2644 + 1664TIP3 H221140 4.515 3.059 0.756 -0.6934 -0.3253 1.9221 + 1665TIP3 OH221141 1.762 3.090 0.843 0.4090 1.0513 -0.0760 + 1665TIP3 H121142 1.754 3.183 0.862 -0.1136 1.2084 -0.9917 + 1665TIP3 H221143 1.785 3.050 0.927 -2.1926 1.6205 1.0323 + 1666TIP3 OH221144 4.505 5.027 5.753 -0.4429 -0.0942 0.1495 + 1666TIP3 H121145 4.518 5.003 5.844 1.3149 0.8339 0.1978 + 1666TIP3 H221146 4.429 5.085 5.753 1.0483 1.9999 1.4658 + 1667TIP3 OH221147 2.183 5.062 5.482 0.3361 0.3980 0.2268 + 1667TIP3 H121148 2.167 5.038 5.391 1.1196 -1.9787 0.6433 + 1667TIP3 H221149 2.235 5.142 5.477 -0.2294 0.6995 -1.3841 + 1668TIP3 OH221150 4.412 2.850 2.086 0.4499 -0.1563 -0.3043 + 1668TIP3 H121151 4.500 2.814 2.103 0.2276 -0.0998 1.0467 + 1668TIP3 H221152 4.413 2.872 1.993 2.7928 2.3377 0.1935 + 1669TIP3 OH221153 5.740 2.543 4.410 0.7736 0.4474 1.0223 + 1669TIP3 H121154 5.775 2.463 4.371 -0.9493 1.0466 -2.0446 + 1669TIP3 H221155 5.671 2.513 4.468 1.3338 -0.3542 1.2977 + 1670TIP3 OH221156 4.975 2.057 5.310 -0.1819 -0.2023 -0.6361 + 1670TIP3 H121157 4.892 2.038 5.266 -0.3222 -2.8339 0.5569 + 1670TIP3 H221158 4.963 2.145 5.347 -2.9417 -0.9306 0.4726 + 1671TIP3 OH221159 1.042 4.784 1.260 -0.2596 -0.6197 0.1609 + 1671TIP3 H121160 0.952 4.772 1.228 -0.2191 0.5831 -0.4627 + 1671TIP3 H221161 1.049 4.725 1.335 -1.5465 -0.7821 0.1732 + 1672TIP3 OH221162 4.116 1.427 0.393 0.1824 0.1805 -0.0313 + 1672TIP3 H121163 4.179 1.498 0.378 -0.1399 0.3139 -0.7765 + 1672TIP3 H221164 4.030 1.468 0.383 -0.0524 0.0952 1.4128 + 1673TIP3 OH221165 3.543 4.187 6.171 0.1699 0.1243 0.2529 + 1673TIP3 H121166 3.503 4.255 6.117 -0.3727 -2.1298 -2.4448 + 1673TIP3 H221167 3.469 4.132 6.198 0.8928 -2.0911 -1.8332 + 1674TIP3 OH221168 1.828 0.404 1.051 -0.7205 -0.2105 -0.3152 + 1674TIP3 H121169 1.810 0.475 0.990 1.8502 -0.8843 -2.0028 + 1674TIP3 H221170 1.921 0.411 1.071 -1.0321 -1.3040 1.9205 + 1675TIP3 OH221171 3.535 6.030 6.102 -0.0567 -0.5808 0.1940 + 1675TIP3 H121172 3.612 6.000 6.149 -1.2545 -0.9683 2.0217 + 1675TIP3 H221173 3.518 6.118 6.136 -0.8000 -0.7645 0.3164 + 1676TIP3 OH221174 6.896 6.240 5.786 -0.0549 0.3291 0.5965 + 1676TIP3 H121175 0.053 6.226 5.848 -0.8174 -0.0794 1.4147 + 1676TIP3 H221176 6.826 6.182 5.817 -1.2858 1.8129 0.7357 + 1677TIP3 OH221177 3.865 4.702 6.192 -0.6985 -0.3141 0.0940 + 1677TIP3 H121178 3.917 4.626 6.167 0.3402 -0.4173 2.2710 + 1677TIP3 H221179 3.928 4.762 6.232 -1.6366 1.3508 -0.7939 + 1678TIP3 OH221180 6.300 5.324 1.256 -0.2194 0.2555 -0.0648 + 1678TIP3 H121181 6.391 5.354 1.254 0.4005 -1.5156 -2.2391 + 1678TIP3 H221182 6.306 5.229 1.269 -1.8185 0.2088 0.6027 + 1679TIP3 OH221183 2.011 2.885 6.362 0.8561 -0.1761 0.2684 + 1679TIP3 H121184 1.926 2.875 6.320 1.7258 -0.3430 -1.5819 + 1679TIP3 H221185 2.000 2.958 0.010 -0.1945 0.8026 -1.0609 + 1680TIP3 OH221186 5.215 5.897 4.553 -0.1615 0.0131 0.1134 + 1680TIP3 H121187 5.208 5.844 4.632 -0.8324 -0.7958 -0.4655 + 1680TIP3 H221188 5.158 5.972 4.569 0.4180 0.3257 0.7471 + 1681TIP3 OH221189 1.253 4.217 0.299 0.1680 -0.6007 0.8282 + 1681TIP3 H121190 1.200 4.148 0.339 -1.9347 0.1163 -0.5582 + 1681TIP3 H221191 1.295 4.176 0.224 1.1531 -1.0052 1.5658 + 1682TIP3 OH221192 3.261 0.464 5.667 -0.1130 0.1345 -0.3305 + 1682TIP3 H121193 3.258 0.439 5.575 0.5730 -0.9974 -0.0579 + 1682TIP3 H221194 3.169 0.478 5.691 -0.2969 0.4466 -1.1753 + 1683TIP3 OH221195 2.823 1.135 5.357 0.1991 -0.0859 -0.0810 + 1683TIP3 H121196 2.778 1.054 5.381 1.5492 -0.7061 0.4306 + 1683TIP3 H221197 2.878 1.155 5.432 -0.8392 1.8798 0.2311 + 1684TIP3 OH221198 5.580 0.017 5.591 -0.1012 -0.3066 -0.5055 + 1684TIP3 H121199 5.530 6.898 5.517 -0.4432 1.3338 -1.0788 + 1684TIP3 H221200 5.579 0.112 5.579 -0.8705 0.0866 2.0634 + 1685TIP3 OH221201 1.750 2.827 5.720 0.3682 -0.3318 0.0707 + 1685TIP3 H121202 1.798 2.789 5.646 0.4417 -1.9470 0.9188 + 1685TIP3 H221203 1.706 2.904 5.682 1.7221 -0.1604 -1.2576 + 1686TIP3 OH221204 3.660 5.123 6.269 0.0858 0.2601 0.3300 + 1686TIP3 H121205 3.674 5.063 6.196 0.7146 0.2319 0.4703 + 1686TIP3 H221206 3.588 5.083 6.318 -0.2339 0.1955 -0.1801 + 1687TIP3 OH221207 2.914 2.185 0.854 0.2172 0.8169 -0.4298 + 1687TIP3 H121208 2.915 2.090 0.845 0.4016 0.4776 2.3166 + 1687TIP3 H221209 3.004 2.208 0.875 -0.5257 1.0129 3.0014 + 1688TIP3 OH221210 4.229 4.183 0.109 0.1821 0.9566 0.1669 + 1688TIP3 H121211 4.299 4.199 0.046 0.6882 -1.1530 0.1440 + 1688TIP3 H221212 4.237 4.254 0.173 0.8742 2.0312 -1.0640 + 1689TIP3 OH221213 4.513 4.384 6.098 0.6279 -0.4955 0.1071 + 1689TIP3 H121214 4.573 4.383 6.024 -0.5788 1.9332 -1.0046 + 1689TIP3 H221215 4.438 4.332 6.070 0.5612 -0.3264 -0.0287 + 1690TIP3 OH221216 2.328 4.011 0.033 0.3029 -0.1915 -0.6894 + 1690TIP3 H121217 2.377 4.083 0.072 0.0605 0.1553 -1.0138 + 1690TIP3 H221218 2.245 4.051 0.004 -0.1438 -0.7537 -0.2099 + 1691TIP3 OH221219 5.725 2.269 4.400 0.1256 -0.0830 -0.3785 + 1691TIP3 H121220 5.731 2.177 4.374 0.2140 -0.4678 0.9154 + 1691TIP3 H221221 5.639 2.276 4.442 1.4840 -0.4970 2.7398 + 1692TIP3 OH221222 3.018 1.895 2.006 0.5592 0.0505 -0.7875 + 1692TIP3 H121223 3.093 1.952 1.985 0.0966 0.5373 -1.1282 + 1692TIP3 H221224 2.954 1.953 2.047 -0.5277 0.1080 -2.4686 + 1693TIP3 OH221225 3.960 1.042 0.430 -0.2816 0.1323 0.6599 + 1693TIP3 H121226 3.908 1.099 0.372 -0.5940 -0.5689 0.2414 + 1693TIP3 H221227 4.044 1.087 0.438 -0.9959 1.3837 1.5043 + 1694TIP3 OH221228 1.077 0.301 0.792 0.0708 -0.2944 -0.4691 + 1694TIP3 H121229 1.054 0.355 0.868 1.2673 0.3661 -0.5453 + 1694TIP3 H221230 1.154 0.344 0.756 1.2037 -2.2002 -0.4059 + 1695TIP3 OH221231 5.861 3.430 0.455 -0.0014 0.1009 0.2929 + 1695TIP3 H121232 5.766 3.423 0.457 -0.0377 0.5397 0.2394 + 1695TIP3 H221233 5.881 3.511 0.501 0.2714 0.5934 -0.6621 + 1696TIP3 OH221234 5.402 5.499 0.541 -0.0508 0.2947 -0.3292 + 1696TIP3 H121235 5.387 5.586 0.577 1.8020 -0.2432 1.9865 + 1696TIP3 H221236 5.498 5.493 0.532 -0.2299 -1.0142 -1.8303 + 1697TIP3 OH221237 2.229 4.604 6.192 0.0751 -0.0605 -0.4772 + 1697TIP3 H121238 2.270 4.517 6.186 0.4603 0.0701 0.2451 + 1697TIP3 H221239 2.145 4.587 6.233 1.9076 0.3859 3.9935 + 1698TIP3 OH221240 6.026 6.501 5.866 -0.2614 0.0154 0.2628 + 1698TIP3 H121241 5.987 6.450 5.938 -0.7313 0.9292 0.6656 + 1698TIP3 H221242 5.951 6.528 5.813 0.1339 -1.3384 -1.0691 + 1699TIP3 OH221243 5.288 4.159 4.586 -0.1045 0.0067 -0.5733 + 1699TIP3 H121244 5.376 4.180 4.554 -0.7936 1.3909 -1.6584 + 1699TIP3 H221245 5.280 4.209 4.668 0.5919 -1.2118 0.2656 + 1700TIP3 OH221246 2.599 4.838 1.574 0.5052 -0.2366 -0.6049 + 1700TIP3 H121247 2.623 4.760 1.524 1.0678 0.1490 -0.9544 + 1700TIP3 H221248 2.598 4.809 1.665 2.5918 -0.2609 -0.5245 + 1701TIP3 OH221249 6.737 3.980 0.714 0.2199 0.6387 -0.3803 + 1701TIP3 H121250 6.826 4.004 0.687 0.9485 -1.3412 0.1021 + 1701TIP3 H221251 6.732 4.007 0.806 1.1238 -1.1743 0.2371 + 1702TIP3 OH221252 1.328 0.009 6.163 0.2999 0.6388 0.2718 + 1702TIP3 H121253 1.246 6.877 6.176 -0.3906 1.5498 -0.5725 + 1702TIP3 H221254 1.344 0.005 6.069 0.6880 1.3118 0.2953 + 1703TIP3 OH221255 0.204 0.644 5.779 -0.3378 -0.3856 0.1046 + 1703TIP3 H121256 0.281 0.595 5.750 0.0699 0.2380 0.0985 + 1703TIP3 H221257 0.240 0.727 5.811 -1.0250 -0.0193 -0.0556 + 1704TIP3 OH221258 6.337 6.217 0.392 0.2531 0.0270 0.0281 + 1704TIP3 H121259 6.332 6.188 0.483 0.6544 0.0797 0.0699 + 1704TIP3 H221260 6.246 6.225 0.364 0.1286 -0.9136 0.1287 + 1705TIP3 OH221261 5.565 0.144 4.664 -0.2906 0.2941 -0.0409 + 1705TIP3 H121262 5.643 0.088 4.659 0.4201 1.1736 0.7854 + 1705TIP3 H221263 5.594 0.221 4.712 -1.8384 0.3712 0.8320 + 1706TIP3 OH221264 4.753 4.736 4.792 0.8424 0.4807 0.4133 + 1706TIP3 H121265 4.742 4.641 4.783 -0.1646 0.6155 0.0999 + 1706TIP3 H221266 4.847 4.748 4.807 1.4000 -0.3903 -1.9293 + 1707TIP3 OH221267 2.476 0.254 5.730 -0.1829 -0.3990 -0.2454 + 1707TIP3 H121268 2.421 0.331 5.748 0.4417 -0.0399 0.1510 + 1707TIP3 H221269 2.545 0.258 5.795 0.6950 -0.4718 -1.1488 + 1708TIP3 OH221270 0.907 6.801 4.892 -0.1515 0.0782 -0.0405 + 1708TIP3 H121271 1.000 6.813 4.873 -0.3434 -0.6481 -1.5933 + 1708TIP3 H221272 0.903 6.722 4.945 0.1455 0.4192 0.5030 + 1709TIP3 OH221273 3.714 4.299 0.696 0.4490 -0.0420 -0.2973 + 1709TIP3 H121274 3.758 4.262 0.773 0.1855 0.4833 0.1174 + 1709TIP3 H221275 3.708 4.393 0.715 0.7636 0.1569 -1.1545 + 1710TIP3 OH221276 0.812 3.736 6.117 0.4009 0.0852 -0.3368 + 1710TIP3 H121277 0.867 3.661 6.092 1.5215 0.4091 1.0350 + 1710TIP3 H221278 0.740 3.735 6.054 0.4766 -2.0461 -0.4597 + 1711TIP3 OH221279 2.664 0.463 1.431 0.2553 0.1497 0.1169 + 1711TIP3 H121280 2.601 0.535 1.428 1.6279 1.4035 0.4835 + 1711TIP3 H221281 2.689 0.449 1.340 0.7359 0.8441 0.1330 + 1712TIP3 OH221282 1.018 5.402 0.673 -0.2256 -0.1235 -0.2551 + 1712TIP3 H121283 1.077 5.326 0.669 -0.5290 -0.3886 0.2279 + 1712TIP3 H221284 0.940 5.374 0.626 0.1264 0.3172 -1.1102 + 1713TIP3 OH221285 3.042 3.341 5.915 0.4785 -0.2930 0.0089 + 1713TIP3 H121286 2.979 3.284 5.871 1.4862 -1.1007 -0.4298 + 1713TIP3 H221287 3.055 3.414 5.854 -0.0091 -0.1423 0.0868 + 1714TIP3 OH221288 1.971 5.001 0.051 -0.3071 0.4390 0.2324 + 1714TIP3 H121289 2.054 4.981 0.095 -0.1382 -0.0577 -0.3115 + 1714TIP3 H221290 1.979 4.961 6.377 -0.7404 1.1961 -0.1710 + 1715TIP3 OH221291 5.927 4.795 5.678 0.0967 -0.2140 0.4856 + 1715TIP3 H121292 5.850 4.742 5.655 0.4960 -1.3474 1.6013 + 1715TIP3 H221293 5.899 4.885 5.664 -0.9682 -0.6683 -0.4700 + 1716TIP3 OH221294 6.729 3.121 0.429 0.3140 -0.4202 -0.5503 + 1716TIP3 H121295 6.772 3.076 0.356 -0.0386 0.3833 -1.2765 + 1716TIP3 H221296 6.701 3.050 0.487 1.0449 -1.0483 -0.9461 + 1717TIP3 OH221297 6.562 5.400 1.216 0.1252 -0.1245 0.1966 + 1717TIP3 H121298 6.640 5.355 1.182 0.5957 0.4642 0.4815 + 1717TIP3 H221299 6.594 5.454 1.288 -1.0827 -2.5160 2.6999 + 1718TIP3 OH221300 6.334 4.854 6.277 0.6771 0.0941 0.3815 + 1718TIP3 H121301 6.362 4.889 6.192 -0.0633 3.9167 1.4945 + 1718TIP3 H221302 6.401 4.884 6.338 0.0828 -0.7199 1.4588 + 1719TIP3 OH221303 1.172 0.417 0.169 -0.3932 0.3936 -0.3597 + 1719TIP3 H121304 1.135 0.451 0.250 0.1486 -1.5833 0.7708 + 1719TIP3 H221305 1.264 0.443 0.171 -0.1948 -0.3184 0.0600 + 1720TIP3 OH221306 0.422 4.373 5.868 0.5034 0.7325 -0.0630 + 1720TIP3 H121307 0.375 4.450 5.836 -0.4689 0.5813 0.9398 + 1720TIP3 H221308 0.511 4.405 5.884 0.6103 1.1696 -1.4042 + 1721TIP3 OH221309 0.338 6.874 1.343 -0.3746 -0.6459 0.6956 + 1721TIP3 H121310 0.244 6.892 1.340 -0.1436 0.6033 0.0280 + 1721TIP3 H221311 0.348 6.807 1.410 -1.7584 -0.8972 0.6750 + 1722TIP3 OH221312 0.009 4.270 0.797 -0.3227 0.1403 0.3400 + 1722TIP3 H121313 0.028 4.356 0.836 -2.8483 1.0379 -0.1955 + 1722TIP3 H221314 6.873 4.225 0.864 -0.9653 -0.0211 -0.2512 + 1723TIP3 OH221315 1.750 3.847 5.152 -0.4721 -1.1243 0.0927 + 1723TIP3 H121316 1.843 3.826 5.160 -0.1554 -0.6045 -1.7016 + 1723TIP3 H221317 1.724 3.810 5.067 -1.5732 -0.1767 -0.0078 + 1724TIP3 OH221318 2.936 2.675 6.103 -0.2881 -0.4312 -0.3940 + 1724TIP3 H121319 2.970 2.758 6.069 0.9769 -0.3224 1.0214 + 1724TIP3 H221320 3.003 2.611 6.080 0.6804 -0.3374 1.8440 + 1725TIP3 OH221321 2.212 5.366 5.063 -0.1621 0.4538 0.5481 + 1725TIP3 H121322 2.204 5.298 4.996 -0.6887 0.9001 0.1510 + 1725TIP3 H221323 2.299 5.351 5.101 -0.1616 -0.2752 0.2907 + 1726TIP3 OH221324 4.464 2.847 0.496 0.5258 -0.0484 0.7033 + 1726TIP3 H121325 4.416 2.910 0.550 0.6398 0.5892 0.0728 + 1726TIP3 H221326 4.556 2.870 0.508 0.5712 -0.1183 0.4895 + 1727TIP3 OH221327 5.365 5.112 1.122 -0.1525 -0.2927 -0.1227 + 1727TIP3 H121328 5.322 5.158 1.194 -0.4789 -2.7941 1.4044 + 1727TIP3 H221329 5.298 5.106 1.053 -0.8119 -0.3884 0.5218 + 1728TIP3 OH221330 4.683 2.360 0.084 -0.2407 0.5179 0.0113 + 1728TIP3 H121331 4.632 2.390 0.159 -0.2618 2.5518 -0.7352 + 1728TIP3 H221332 4.628 2.379 0.008 -1.3441 -3.8499 -0.5283 + 1729TIP3 OH221333 5.962 0.373 5.973 0.2178 0.3576 -0.1171 + 1729TIP3 H121334 5.957 0.401 5.882 -2.7180 -1.0161 -0.5104 + 1729TIP3 H221335 6.007 0.289 5.970 -1.2482 -0.4422 -0.5735 + 1730TIP3 OH221336 6.648 0.596 0.760 0.3963 0.3253 0.2635 + 1730TIP3 H121337 6.653 0.687 0.788 0.4209 0.0567 1.1563 + 1730TIP3 H221338 6.682 0.546 0.834 -3.3016 -0.7132 1.4628 + 1731TIP3 OH221339 6.130 2.403 4.714 -0.5991 -0.1656 -0.5915 + 1731TIP3 H121340 6.108 2.484 4.668 0.7321 -0.6294 -2.1366 + 1731TIP3 H221341 6.090 2.334 4.662 -0.6166 -0.5982 -0.0190 + 1732TIP3 OH221342 5.916 2.833 5.426 0.0995 -0.1362 0.6310 + 1732TIP3 H121343 5.869 2.794 5.352 0.6674 -0.5705 0.4892 + 1732TIP3 H221344 6.009 2.820 5.404 0.2746 -0.6157 1.5921 + 1733TIP3 OH221345 6.457 1.409 0.741 -0.1779 0.2561 0.0105 + 1733TIP3 H121346 6.494 1.371 0.820 2.6442 2.1064 -0.2484 + 1733TIP3 H221347 6.443 1.501 0.762 -2.2150 0.1885 -0.8007 + 1734TIP3 OH221348 0.237 2.969 0.953 0.1981 0.7740 -0.1764 + 1734TIP3 H121349 0.304 2.950 1.018 0.3826 0.3514 -0.4861 + 1734TIP3 H221350 0.188 3.043 0.990 -0.1004 0.1354 0.7406 + 1735TIP3 OH221351 3.694 0.641 1.646 0.6110 -0.1775 0.2387 + 1735TIP3 H121352 3.750 0.717 1.657 -0.6757 1.3843 -2.8880 + 1735TIP3 H221353 3.659 0.624 1.734 2.0445 1.9016 1.2924 + 1736TIP3 OH221354 4.597 1.987 0.796 0.4165 0.0787 0.3542 + 1736TIP3 H121355 4.685 2.019 0.817 0.4625 -0.3165 0.7760 + 1736TIP3 H221356 4.555 1.977 0.881 0.8644 -2.3029 0.3408 + 1737TIP3 OH221357 2.510 0.721 1.403 -0.2503 -0.1255 0.5300 + 1737TIP3 H121358 2.455 0.757 1.333 -0.4815 1.6459 1.5636 + 1737TIP3 H221359 2.558 0.796 1.437 1.0457 -1.2269 1.2377 + 1738TIP3 OH221360 5.563 5.526 5.802 -0.0686 0.3605 -0.1317 + 1738TIP3 H121361 5.637 5.544 5.744 1.5682 -1.1068 1.3775 + 1738TIP3 H221362 5.573 5.586 5.875 1.8047 -2.1146 1.8256 + 1739TIP3 OH221363 4.291 2.613 1.579 0.3580 0.1859 0.1304 + 1739TIP3 H121364 4.252 2.635 1.664 -3.7215 -0.1400 -1.4142 + 1739TIP3 H221365 4.295 2.696 1.532 1.1024 0.1215 0.0650 + 1740TIP3 OH221366 4.784 4.839 5.189 0.0237 0.1020 -0.2134 + 1740TIP3 H121367 4.872 4.804 5.179 -0.0817 0.1768 -1.5577 + 1740TIP3 H221368 4.780 4.914 5.130 -2.6477 -3.2038 -4.9394 + 1741TIP3 OH221369 6.221 6.640 6.010 -0.6394 -0.1645 0.6824 + 1741TIP3 H121370 6.275 6.580 6.061 -0.2806 -0.1177 0.3593 + 1741TIP3 H221371 6.148 6.586 5.979 -0.1915 -0.4939 0.1914 + 1742TIP3 OH221372 5.037 3.260 1.184 -1.0604 -0.3521 0.0227 + 1742TIP3 H121373 5.058 3.353 1.173 -0.3774 -0.3243 1.3599 + 1742TIP3 H221374 4.999 3.254 1.272 -4.6525 -0.7872 -1.3947 + 1743TIP3 OH221375 0.944 5.597 6.008 0.3772 -0.2727 -0.2093 + 1743TIP3 H121376 0.970 5.657 6.079 1.3346 -0.1454 -0.6471 + 1743TIP3 H221377 0.888 5.532 6.051 0.2303 0.2964 0.4922 + 1744TIP3 OH221378 5.851 4.297 4.766 0.0488 -0.1652 0.3530 + 1744TIP3 H121379 5.789 4.342 4.709 -0.6130 0.3557 1.4558 + 1744TIP3 H221380 5.934 4.300 4.719 -0.7001 -0.7173 -1.0741 + 1745TIP3 OH221381 5.592 4.701 1.327 -0.0465 -0.6952 -0.2625 + 1745TIP3 H121382 5.621 4.620 1.369 1.6355 0.3432 0.6524 + 1745TIP3 H221383 5.497 4.690 1.318 -0.1819 -1.8358 1.8811 + 1746TIP3 OH221384 5.126 0.812 6.206 -0.8924 0.1711 0.5354 + 1746TIP3 H121385 5.147 0.902 6.231 0.5981 0.1398 -0.4345 + 1746TIP3 H221386 5.166 0.801 6.119 -1.0741 -1.4051 0.6141 + 1747TIP3 OH221387 2.684 6.790 0.860 -0.3742 -0.4293 -0.9722 + 1747TIP3 H121388 2.758 6.741 0.897 -0.1345 0.0245 -0.8406 + 1747TIP3 H221389 2.690 6.773 0.766 -0.3616 -0.7445 -0.9156 + 1748TIP3 OH221390 5.187 1.210 0.803 0.2868 -0.2648 0.4783 + 1748TIP3 H121391 5.185 1.116 0.788 -2.0110 -0.1855 -0.0382 + 1748TIP3 H221392 5.165 1.219 0.896 -0.6498 -0.2052 0.2546 + 1749TIP3 OH221393 4.651 3.142 5.009 0.5652 0.6345 -0.4529 + 1749TIP3 H121394 4.609 3.067 4.967 1.4055 -1.1446 1.6586 + 1749TIP3 H221395 4.579 3.195 5.043 -0.0995 -0.9967 0.8490 + 1750TIP3 OH221396 5.519 0.242 1.814 0.1092 0.4933 -0.4527 + 1750TIP3 H121397 5.549 0.214 1.727 -0.3841 0.3987 -0.6004 + 1750TIP3 H221398 5.450 0.179 1.836 1.0308 -0.2042 0.5359 + 1751TIP3 OH221399 2.761 4.380 0.144 -0.3407 -0.0439 -0.0179 + 1751TIP3 H121400 2.855 4.400 0.149 -0.5545 0.7140 1.5513 + 1751TIP3 H221401 2.735 4.411 0.058 1.0592 -1.3418 -0.9785 + 1752TIP3 OH221402 0.424 0.563 5.676 0.3986 0.0192 -0.7843 + 1752TIP3 H121403 0.441 0.656 5.688 -0.8656 0.2823 -0.8340 + 1752TIP3 H221404 0.499 0.531 5.625 1.3380 0.7810 0.0920 + 1753TIP3 OH221405 2.837 6.658 6.010 0.4131 0.1795 -0.1394 + 1753TIP3 H121406 2.845 6.592 6.079 2.1435 -0.2715 -0.7050 + 1753TIP3 H221407 2.842 6.609 5.929 1.8887 0.9835 -0.5728 + 1754TIP3 OH221408 0.459 2.576 0.988 -0.1613 0.0006 0.3510 + 1754TIP3 H121409 0.367 2.601 0.978 0.3656 1.0703 -2.9860 + 1754TIP3 H221410 0.456 2.488 1.026 -2.6618 -0.6667 -1.1570 + 1755TIP3 OH221411 1.529 3.325 5.470 0.2153 0.2463 -0.1886 + 1755TIP3 H121412 1.525 3.392 5.401 -0.4478 -0.2256 -0.6198 + 1755TIP3 H221413 1.621 3.298 5.471 0.5266 1.3000 0.1294 + 1756TIP3 OH221414 0.044 3.159 4.268 -0.5383 -0.1746 -0.1982 + 1756TIP3 H121415 0.043 3.133 4.360 1.4234 3.0295 0.9031 + 1756TIP3 H221416 6.872 3.196 4.253 -0.2675 1.0854 1.0559 + 1757TIP3 OH221417 5.050 3.635 0.280 -0.3027 -0.0709 -0.3454 + 1757TIP3 H121418 5.059 3.560 0.222 -0.5127 -0.1804 -0.2357 + 1757TIP3 H221419 5.103 3.613 0.357 -0.2311 -0.0366 -0.3853 + 1758TIP3 OH221420 1.381 4.279 5.284 0.2034 -0.4231 0.6107 + 1758TIP3 H121421 1.426 4.360 5.261 -0.6871 0.0422 0.4486 + 1758TIP3 H221422 1.415 4.256 5.370 -0.1464 0.5929 1.0445 + 1759TIP3 OH221423 5.940 3.371 0.825 0.1289 0.0924 -0.0547 + 1759TIP3 H121424 5.899 3.291 0.859 -0.4335 0.0328 -0.8532 + 1759TIP3 H221425 6.023 3.341 0.787 0.2084 -0.0182 0.2057 + 1760TIP3 OH221426 6.473 3.092 0.814 -0.3432 0.0833 0.6478 + 1760TIP3 H121427 6.392 3.109 0.862 -0.1273 -0.2003 1.1153 + 1760TIP3 H221428 6.534 3.062 0.881 -0.0789 -0.4341 0.1740 + 1761TIP3 OH221429 3.753 5.378 6.335 -0.3676 -1.0669 -0.3019 + 1761TIP3 H121430 3.813 5.376 6.409 -1.2079 0.1763 0.4471 + 1761TIP3 H221431 3.734 5.286 6.316 1.3069 -1.4596 -0.2018 + 1762TIP3 OH221432 5.175 0.803 5.923 0.0310 -0.2856 0.6366 + 1762TIP3 H121433 5.185 0.710 5.903 0.3697 -0.0010 -0.6103 + 1762TIP3 H221434 5.121 0.838 5.853 1.2408 0.7571 0.1713 + 1763TIP3 OH221435 5.527 2.472 0.788 -0.0321 0.0990 -0.1387 + 1763TIP3 H121436 5.445 2.521 0.782 -0.5052 -0.6295 0.3261 + 1763TIP3 H221437 5.540 2.436 0.700 0.3954 1.1471 -0.5302 + 1764TIP3 OH221438 1.062 4.773 5.334 0.1655 -0.1460 0.2430 + 1764TIP3 H121439 1.128 4.722 5.287 -0.8331 -1.7327 0.4737 + 1764TIP3 H221440 1.081 4.864 5.312 1.0832 -0.7080 -1.4302 + 1765TIP3 OH221441 5.110 0.589 0.664 0.3320 -0.7256 -0.1593 + 1765TIP3 H121442 5.033 0.563 0.714 0.6853 -0.1354 0.7194 + 1765TIP3 H221443 5.174 0.616 0.730 0.2369 1.6978 -0.9514 + 1766TIP3 OH221444 0.809 1.921 0.468 -0.2736 0.0255 0.0852 + 1766TIP3 H121445 0.780 1.843 0.516 0.1793 -0.4164 -0.3496 + 1766TIP3 H221446 0.839 1.981 0.537 -1.5101 0.2070 0.4895 + 1767TIP3 OH221447 3.772 2.101 1.930 0.2020 -0.9236 0.0981 + 1767TIP3 H121448 3.680 2.082 1.946 0.6602 -1.0788 3.0689 + 1767TIP3 H221449 3.814 2.015 1.925 0.4508 -0.8488 0.7740 + 1768TIP3 OH221450 4.237 0.665 5.912 0.6679 -0.8783 0.0545 + 1768TIP3 H121451 4.267 0.580 5.881 -1.3237 -1.8409 0.5394 + 1768TIP3 H221452 4.303 0.694 5.975 2.9345 -0.5605 -2.3250 + 1769TIP3 OH221453 3.059 4.828 0.133 -0.2406 -0.3040 -0.3442 + 1769TIP3 H121454 3.058 4.779 0.216 0.2559 1.9801 1.1102 + 1769TIP3 H221455 3.006 4.906 0.150 1.0125 0.9200 -1.6874 + 1770TIP3 OH221456 1.432 3.085 5.572 0.0807 -0.2566 0.0320 + 1770TIP3 H121457 1.471 3.169 5.550 1.2217 -0.7274 0.1904 + 1770TIP3 H221458 1.461 3.068 5.662 2.2863 -2.1299 -0.9437 + 1771TIP3 OH221459 4.242 0.148 0.397 -0.8020 0.0956 -0.4227 + 1771TIP3 H121460 4.293 0.220 0.358 0.8576 -0.1452 1.1724 + 1771TIP3 H221461 4.271 0.070 0.350 0.4404 -0.0560 0.5594 + 1772TIP3 OH221462 6.174 0.674 0.854 0.2069 -0.0682 -0.1821 + 1772TIP3 H121463 6.161 0.580 0.860 -2.2881 0.3233 3.0484 + 1772TIP3 H221464 6.218 0.697 0.936 0.3459 1.6750 -0.7064 + 1773TIP3 OH221465 3.540 6.716 5.438 -0.1475 0.1876 0.0012 + 1773TIP3 H121466 3.573 6.777 5.372 -1.2718 -0.2092 -0.9730 + 1773TIP3 H221467 3.506 6.643 5.387 -0.6106 -0.3545 1.0628 + 1774TIP3 OH221468 3.904 4.309 1.527 -0.5022 0.2617 -0.2478 + 1774TIP3 H121469 3.974 4.315 1.462 0.4124 1.3446 0.7773 + 1774TIP3 H221470 3.938 4.357 1.603 -1.4857 -1.0475 1.0725 + 1775TIP3 OH221471 0.204 6.062 0.426 -0.0385 -0.0692 -0.1641 + 1775TIP3 H121472 0.147 6.122 0.475 1.7760 0.5793 1.2615 + 1775TIP3 H221473 0.203 5.982 0.478 1.9269 0.6346 1.0821 + 1776TIP3 OH221474 5.919 5.817 0.351 0.1480 0.0491 0.0475 + 1776TIP3 H121475 5.936 5.849 0.440 1.2725 -1.4156 0.3885 + 1776TIP3 H221476 5.823 5.814 0.344 0.0520 -0.2588 1.3711 + 1777TIP3 OH221477 2.220 1.726 0.046 -0.2848 0.3923 -0.7382 + 1777TIP3 H121478 2.188 1.803 0.093 -0.2628 -2.2246 4.2403 + 1777TIP3 H221479 2.140 1.681 0.017 -0.5047 0.4683 -0.2662 + 1778TIP3 OH221480 6.865 3.547 5.783 -0.0463 0.0978 0.2681 + 1778TIP3 H121481 6.820 3.609 5.726 -0.1692 0.4133 0.7008 + 1778TIP3 H221482 6.879 3.470 5.729 0.4373 0.6386 -0.3889 + 1779TIP3 OH221483 5.082 4.056 4.818 -0.7472 -0.6051 -0.7260 + 1779TIP3 H121484 5.095 4.150 4.802 5.1169 -1.3920 -3.0867 + 1779TIP3 H221485 5.031 4.026 4.742 -3.0070 0.5656 0.2408 + 1780TIP3 OH221486 5.001 1.067 1.544 -0.5340 -0.2346 0.3211 + 1780TIP3 H121487 4.968 1.060 1.634 1.7829 0.7349 1.3310 + 1780TIP3 H221488 4.987 0.981 1.506 0.2956 -1.3210 2.3240 + 1781TIP3 OH221489 4.865 5.637 0.426 -0.3069 -0.8197 -0.1688 + 1781TIP3 H121490 4.773 5.662 0.428 -0.0551 0.1128 0.6228 + 1781TIP3 H221491 4.885 5.609 0.515 0.2632 -0.6669 -0.2394 + 1782TIP3 OH221492 5.792 5.890 4.504 0.3269 -0.4768 0.1074 + 1782TIP3 H121493 5.700 5.915 4.494 0.9180 1.6261 -0.6532 + 1782TIP3 H221494 5.798 5.854 4.592 -1.4163 -1.7508 -0.2389 + 1783TIP3 OH221495 1.379 5.623 5.855 0.0159 -0.3849 -0.2923 + 1783TIP3 H121496 1.332 5.546 5.886 -0.1862 -0.2730 -0.3146 + 1783TIP3 H221497 1.341 5.641 5.768 -1.4475 0.9780 0.5682 + 1784TIP3 OH221498 5.958 3.296 0.004 -0.1888 0.4300 0.1292 + 1784TIP3 H121499 5.945 3.331 6.328 -2.4696 -2.1743 -0.6946 + 1784TIP3 H221500 6.045 3.256 0.001 -0.3345 0.1592 -1.0336 + 1785TIP3 OH221501 2.708 5.608 0.864 0.2484 0.0231 0.2881 + 1785TIP3 H121502 2.730 5.700 0.876 -0.2386 0.1745 0.0270 + 1785TIP3 H221503 2.656 5.606 0.784 -0.1206 -0.4200 0.5363 + 1786TIP3 OH221504 3.611 0.744 1.403 0.9750 0.1675 0.4948 + 1786TIP3 H121505 3.596 0.704 1.489 0.6756 0.1765 0.4455 + 1786TIP3 H221506 3.658 0.677 1.354 -0.7818 -0.7058 -0.0757 + 1787TIP3 OH221507 1.233 1.746 0.074 0.5521 0.2728 0.2159 + 1787TIP3 H121508 1.166 1.734 0.140 0.4635 0.4098 0.1510 + 1787TIP3 H221509 1.198 1.702 6.408 -0.5571 2.3886 -0.5495 + 1788TIP3 OH221510 2.880 6.082 1.035 0.1196 -0.6464 0.2178 + 1788TIP3 H121511 2.791 6.090 1.070 0.2420 -0.6415 0.5404 + 1788TIP3 H221512 2.927 6.031 1.101 0.4004 -0.5008 0.1343 + 1789TIP3 OH221513 4.864 5.993 0.468 -0.6370 -0.3125 -0.2798 + 1789TIP3 H121514 4.848 6.035 0.552 -0.9219 0.3109 -0.6363 + 1789TIP3 H221515 4.906 5.910 0.490 -0.7631 -0.1820 0.4755 + 1790TIP3 OH221516 1.846 0.337 5.994 0.2665 -0.8393 0.0900 + 1790TIP3 H121517 1.901 0.286 5.933 0.1792 0.3830 -1.0418 + 1790TIP3 H221518 1.761 0.342 5.951 0.5312 1.0553 -0.2959 + 1791TIP3 OH221519 0.983 5.971 5.624 0.6810 0.2724 0.3160 + 1791TIP3 H121520 1.071 5.996 5.652 1.4476 -0.3740 -1.3261 + 1791TIP3 H221521 0.970 5.883 5.659 0.6327 0.4209 0.6697 + 1792TIP3 OH221522 2.149 6.460 0.354 -0.0313 0.6264 -0.5408 + 1792TIP3 H121523 2.143 6.554 0.372 0.5240 0.4360 0.7563 + 1792TIP3 H221524 2.242 6.444 0.337 -0.0139 0.2128 -0.0932 + 1793TIP3 OH221525 4.006 3.194 6.132 -0.4704 0.1537 0.3855 + 1793TIP3 H121526 4.055 3.114 6.112 0.2239 0.6941 -0.1111 + 1793TIP3 H221527 3.930 3.190 6.074 -0.5328 -0.2242 0.4863 + 1794TIP3 OH221528 2.748 4.927 6.275 0.3047 0.1817 -0.1692 + 1794TIP3 H121529 2.701 4.848 6.247 0.1983 -0.2165 1.0915 + 1794TIP3 H221530 2.686 4.998 6.259 -0.3621 -0.2229 0.5125 + 1795TIP3 OH221531 0.920 3.299 0.254 0.1967 0.1208 -0.4059 + 1795TIP3 H121532 0.949 3.373 0.308 -1.5871 -0.0119 0.8180 + 1795TIP3 H221533 0.826 3.313 0.242 -0.2298 -2.0086 -0.0158 + 1796TIP3 OH221534 2.164 2.598 5.993 -0.3280 0.7721 -0.0423 + 1796TIP3 H121535 2.187 2.519 5.944 -1.1277 -0.9755 2.2182 + 1796TIP3 H221536 2.085 2.630 5.951 1.4951 2.1451 -2.7657 + 1797TIP3 OH221537 6.084 5.991 4.978 -0.3221 -0.8635 -0.3904 + 1797TIP3 H121538 6.078 6.050 4.902 1.6977 -0.9331 -0.6488 + 1797TIP3 H221539 6.070 6.048 5.054 -2.8505 -0.8722 -0.7664 + 1798TIP3 OH221540 4.215 6.577 0.243 -0.2884 0.2063 0.1934 + 1798TIP3 H121541 4.248 6.518 0.311 2.1480 0.9199 -0.2561 + 1798TIP3 H221542 4.167 6.644 0.292 1.2254 0.5818 1.2526 + 1799TIP3 OH221543 6.299 0.855 0.704 0.2367 0.0024 0.2366 + 1799TIP3 H121544 6.341 0.908 0.771 0.4972 -1.3107 1.1558 + 1799TIP3 H221545 6.259 0.783 0.752 1.9797 -1.9937 -1.1334 + 1800TIP3 OH221546 5.336 2.453 5.320 -0.4441 0.3732 0.1522 + 1800TIP3 H121547 5.242 2.463 5.335 -0.3855 -1.3017 2.0277 + 1800TIP3 H221548 5.371 2.422 5.404 2.0349 2.2342 -0.0892 + 1801TIP3 OH221549 2.699 4.962 0.784 -0.2006 -1.1759 0.4992 + 1801TIP3 H121550 2.762 5.033 0.768 -1.6578 0.1516 0.4525 + 1801TIP3 H221551 2.752 4.892 0.823 1.2327 0.0510 0.8504 + 1802TIP3 OH221552 2.564 4.523 4.592 0.2063 0.1302 0.1264 + 1802TIP3 H121553 2.476 4.540 4.627 0.0426 0.8061 -0.5859 + 1802TIP3 H221554 2.575 4.589 4.523 1.5783 0.5458 0.7167 + 1803TIP3 OH221555 1.375 5.049 6.408 0.0252 -0.7037 0.0627 + 1803TIP3 H121556 1.360 5.049 6.313 -2.5164 0.7963 0.3777 + 1803TIP3 H221557 1.396 4.958 0.016 0.1455 -1.1544 -1.8592 + 1804TIP3 OH221558 4.020 3.495 0.618 -0.4060 0.0338 0.0913 + 1804TIP3 H121559 4.103 3.476 0.661 0.9739 1.5830 -1.6989 + 1804TIP3 H221560 4.011 3.590 0.622 -1.9586 -0.0764 -0.0049 + 1805TIP3 OH221561 5.766 5.050 0.117 -0.3856 0.5611 -0.0139 + 1805TIP3 H121562 5.704 4.979 0.103 -2.8904 2.4720 0.6631 + 1805TIP3 H221563 5.837 5.010 0.167 -1.1711 -1.6707 -0.5823 + 1806TIP3 OH221564 5.163 1.437 6.398 -0.5553 0.1573 -0.7015 + 1806TIP3 H121565 5.103 1.486 0.042 -1.2449 -1.0692 -0.3448 + 1806TIP3 H221566 5.170 1.351 0.027 2.4750 0.6401 -0.0097 + 1807TIP3 OH221567 4.722 0.115 0.604 0.2330 0.4509 0.4143 + 1807TIP3 H121568 4.808 0.107 0.647 0.4734 -0.9005 -0.2666 + 1807TIP3 H221569 4.663 0.066 0.661 0.2440 -0.0186 0.0241 + 1808TIP3 OH221570 4.484 6.582 0.477 -0.0542 -0.3133 0.1183 + 1808TIP3 H121571 4.546 6.554 0.544 0.5196 -2.5001 -1.2062 + 1808TIP3 H221572 4.471 6.675 0.493 0.0096 -0.7179 3.2690 + 1809TIP3 OH221573 1.680 4.653 5.417 0.0372 -0.4256 0.3454 + 1809TIP3 H121574 1.700 4.579 5.474 1.3954 -2.1951 -2.2599 + 1809TIP3 H221575 1.611 4.620 5.359 -1.0171 1.1882 0.6132 + 1810TIP3 OH221576 2.726 3.914 5.888 0.1623 0.4640 0.0773 + 1810TIP3 H121577 2.741 3.900 5.982 0.1851 1.9578 0.3185 + 1810TIP3 H221578 2.707 3.827 5.854 1.5507 -0.3216 1.2027 + 1811TIP3 OH221579 5.204 5.234 0.182 0.4285 -0.2827 0.9048 + 1811TIP3 H121580 5.151 5.157 0.202 -0.8265 0.8454 2.1434 + 1811TIP3 H221581 5.162 5.305 0.231 2.1794 0.9768 0.6514 + 1812TIP3 OH221582 3.604 0.223 5.538 -0.1150 -0.2222 -0.0985 + 1812TIP3 H121583 3.689 0.213 5.495 0.4191 1.3089 0.5155 + 1812TIP3 H221584 3.566 0.135 5.538 1.0693 -0.7627 -1.1922 + 1813TIP3 OH221585 6.576 1.273 0.145 0.3100 0.0645 0.4073 + 1813TIP3 H121586 6.645 1.219 0.185 0.5075 -1.8963 -2.2895 + 1813TIP3 H221587 6.496 1.224 0.162 0.2880 -0.3253 -0.7637 + 1814TIP3 OH221588 3.837 3.361 1.096 -0.6672 0.0370 0.3277 + 1814TIP3 H121589 3.807 3.406 1.175 0.4631 -0.5255 1.1018 + 1814TIP3 H221590 3.875 3.279 1.127 -1.0248 -0.6137 -0.8903 + 1815TIP3 OH221591 0.121 6.864 0.395 0.9602 -0.0521 -0.2365 + 1815TIP3 H121592 0.124 6.804 0.321 -0.3421 0.5317 -0.8103 + 1815TIP3 H221593 0.099 6.809 0.470 1.8415 -0.5801 -0.3458 + 1816TIP3 OH221594 2.521 2.150 0.403 -0.0304 -0.4059 0.4507 + 1816TIP3 H121595 2.554 2.236 0.375 -1.4315 -0.6032 -2.0805 + 1816TIP3 H221596 2.491 2.165 0.493 -1.3380 2.1534 -0.2828 + 1817TIP3 OH221597 6.000 0.816 0.482 0.0042 0.0798 0.0452 + 1817TIP3 H121598 5.978 0.756 0.553 2.0620 -1.3072 -0.4116 + 1817TIP3 H221599 6.016 0.900 0.526 -4.0869 0.7902 0.5691 + 1818TIP3 OH221600 2.361 0.850 0.623 -0.4261 0.7805 -0.4165 + 1818TIP3 H121601 2.444 0.841 0.575 -0.0189 -2.9776 0.7302 + 1818TIP3 H221602 2.388 0.869 0.713 -0.4873 -2.7757 0.4988 + 1819TIP3 OH221603 6.296 4.374 0.065 -0.2263 0.2129 -0.1943 + 1819TIP3 H121604 6.226 4.414 0.117 -1.6718 -0.9655 -1.1344 + 1819TIP3 H221605 6.276 4.280 0.066 1.0828 -0.1049 -0.8893 + 1820TIP3 OH221606 0.966 1.385 0.460 0.2208 0.1651 0.2336 + 1820TIP3 H121607 1.048 1.399 0.412 1.3159 -2.6578 1.0593 + 1820TIP3 H221608 0.914 1.328 0.403 -0.6091 0.7950 0.3362 + 1821TIP3 OH221609 0.150 6.308 1.741 -0.1591 0.4192 0.1408 + 1821TIP3 H121610 0.155 6.361 1.662 -2.3945 -0.7089 -0.8587 + 1821TIP3 H221611 0.178 6.221 1.713 0.1141 0.2490 0.9054 + 1822TIP3 OH221612 2.369 5.326 4.464 0.0921 -0.1890 0.1390 + 1822TIP3 H121613 2.328 5.303 4.381 0.3741 1.1180 -0.3913 + 1822TIP3 H221614 2.311 5.392 4.502 1.1165 0.8837 -0.1095 + 1823TIP3 OH221615 2.215 1.076 0.991 0.1229 -0.0439 0.2132 + 1823TIP3 H121616 2.243 1.095 1.080 -0.3259 1.5321 0.0584 + 1823TIP3 H221617 2.131 1.031 1.001 -0.6415 1.4002 0.6019 + 1824TIP3 OH221618 1.944 0.020 5.597 -0.2416 0.1101 -0.0009 + 1824TIP3 H121619 1.874 0.033 5.533 -1.0616 1.0396 1.0459 + 1824TIP3 H221620 2.014 0.080 5.568 -0.0107 -0.5468 -0.8366 + 1825TIP3 OH221621 2.259 4.870 5.928 0.2541 0.5081 0.1883 + 1825TIP3 H121622 2.305 4.833 5.852 0.5812 -2.5418 1.7254 + 1825TIP3 H221623 2.328 4.911 5.980 0.9043 -1.5485 1.0685 + 1826TIP3 OH221624 2.604 4.281 5.504 -0.0476 -0.0103 -0.3442 + 1826TIP3 H121625 2.540 4.292 5.434 0.8567 2.1922 -0.8839 + 1826TIP3 H221626 2.665 4.216 5.470 -0.7592 -0.5176 -0.7050 + 1827TIP3 OH221627 0.360 5.109 0.569 0.8108 0.1301 0.1119 + 1827TIP3 H121628 0.429 5.065 0.620 1.1245 -0.0324 -0.4410 + 1827TIP3 H221629 0.321 5.171 0.630 1.4801 0.2548 0.4259 + 1828TIP3 OH221630 0.362 6.043 4.415 -0.1684 0.0337 0.5630 + 1828TIP3 H121631 0.443 6.001 4.443 0.0377 -0.0748 -0.1779 + 1828TIP3 H221632 0.297 5.972 4.418 0.0718 -0.2329 -0.1984 + 1829TIP3 OH221633 0.963 1.203 1.435 -0.2224 -0.0354 0.5040 + 1829TIP3 H121634 0.918 1.203 1.519 -0.6786 -2.0065 0.2891 + 1829TIP3 H221635 0.944 1.289 1.397 -1.8407 0.0547 1.4512 + 1830TIP3 OH221636 4.962 2.431 0.108 0.1900 0.1545 0.1177 + 1830TIP3 H121637 4.870 2.411 0.089 -0.2629 1.8559 0.3521 + 1830TIP3 H221638 4.994 2.353 0.153 -2.1664 0.8155 3.3305 + 1831TIP3 OH221639 3.254 2.888 6.147 -0.2199 -0.2711 -0.2711 + 1831TIP3 H121640 3.192 2.871 6.219 0.1245 -1.5667 -0.2465 + 1831TIP3 H221641 3.203 2.872 6.068 -0.6175 1.2218 -0.3379 + 1832TIP3 OH221642 5.985 2.940 5.755 -0.0996 -0.1167 -0.5584 + 1832TIP3 H121643 5.940 2.858 5.734 1.4236 -1.1581 0.0579 + 1832TIP3 H221644 5.990 2.939 5.851 0.8168 0.1860 -0.5986 + 1833TIP3 OH221645 4.899 1.372 4.893 -0.2476 0.0823 0.4845 + 1833TIP3 H121646 4.903 1.425 4.813 2.5926 1.7730 1.5959 + 1833TIP3 H221647 4.935 1.288 4.867 -0.1436 0.3288 -0.1971 + 1834TIP3 OH221648 4.063 2.522 5.733 0.9201 -0.1564 0.1292 + 1834TIP3 H121649 3.977 2.506 5.695 1.0507 0.0879 -0.2726 + 1834TIP3 H221650 4.122 2.524 5.658 1.1233 0.7318 0.3006 + 1835TIP3 OH221651 3.025 1.273 4.982 0.1480 0.0927 0.0690 + 1835TIP3 H121652 3.088 1.212 5.020 -0.7297 -0.5676 0.5024 + 1835TIP3 H221653 2.945 1.259 5.032 0.1567 2.2575 0.8146 + 1836TIP3 OH221654 2.579 6.626 1.402 0.2535 0.2093 -0.0899 + 1836TIP3 H121655 2.646 6.596 1.464 -0.6378 -1.0086 0.3058 + 1836TIP3 H221656 2.499 6.632 1.453 -0.0926 1.0839 -0.6987 + 1837TIP3 OH221657 1.482 1.408 5.518 -0.1039 -1.0196 0.5976 + 1837TIP3 H121658 1.405 1.354 5.499 -0.4139 -0.4014 0.0120 + 1837TIP3 H221659 1.522 1.423 5.433 -0.0400 -0.3200 0.7414 + 1838TIP3 OH221660 1.949 6.437 6.366 0.7024 -0.4160 0.0362 + 1838TIP3 H121661 1.921 6.517 6.321 2.9651 0.9215 0.8237 + 1838TIP3 H221662 2.043 6.449 6.379 0.8999 -2.7320 1.1952 + 1839TIP3 OH221663 2.310 2.483 0.240 -0.5166 0.4095 -0.1732 + 1839TIP3 H121664 2.241 2.436 0.193 1.3652 -1.6267 -1.1278 + 1839TIP3 H221665 2.323 2.564 0.190 1.3453 -1.6321 -3.3718 + 1840TIP3 OH221666 3.277 0.203 6.254 -0.4986 0.6380 -0.2534 + 1840TIP3 H121667 3.187 0.208 6.286 -0.2249 -1.2065 0.9348 + 1840TIP3 H221668 3.329 0.244 6.323 -0.4112 2.0649 -1.1171 + 1841TIP3 OH221669 2.408 3.728 6.276 -0.3781 0.4673 -0.1365 + 1841TIP3 H121670 2.423 3.687 6.191 1.7770 0.6690 0.0964 + 1841TIP3 H221671 2.475 3.796 6.283 -1.5519 1.5725 1.0499 + 1842TIP3 OH221672 0.988 4.465 5.125 -0.6868 0.4706 -1.0774 + 1842TIP3 H121673 0.905 4.440 5.165 -0.1866 1.3689 0.6222 + 1842TIP3 H221674 1.041 4.386 5.128 0.2924 1.0514 2.7051 + 1843TIP3 OH221675 3.905 2.621 2.168 -0.4398 -0.0933 0.6537 + 1843TIP3 H121676 3.927 2.531 2.142 0.4764 0.2045 0.3460 + 1843TIP3 H221677 3.989 2.667 2.168 -1.1693 1.4182 -1.7354 + 1844TIP3 OH221678 4.415 0.752 6.127 0.1382 -0.3540 0.0522 + 1844TIP3 H121679 4.450 0.727 6.213 0.8651 -0.2759 -0.2184 + 1844TIP3 H221680 4.478 0.815 6.093 -0.3459 -0.1012 -0.3852 + 1845TIP3 OH221681 5.554 5.924 0.133 -0.0313 -0.1668 0.1374 + 1845TIP3 H121682 5.580 5.993 0.195 -2.5416 1.0310 -0.0097 + 1845TIP3 H221683 5.481 5.880 0.176 -1.1914 0.0629 -1.5051 + 1846TIP3 OH221684 2.205 3.767 0.098 0.1340 0.3539 0.1689 + 1846TIP3 H121685 2.128 3.785 0.044 0.5139 -0.0021 -0.5033 + 1846TIP3 H221686 2.269 3.833 0.072 0.0440 0.6803 0.7606 + 1847TIP3 OH221687 3.751 2.526 5.840 0.3849 0.2520 0.0901 + 1847TIP3 H121688 3.743 2.523 5.745 0.6891 0.0071 0.0721 + 1847TIP3 H221689 3.728 2.438 5.869 3.2690 -0.6384 0.0087 + 1848TIP3 OH221690 5.739 0.734 0.310 0.2406 -0.4379 0.0120 + 1848TIP3 H121691 5.662 0.736 0.366 1.5056 -0.3414 1.8491 + 1848TIP3 H221692 5.810 0.707 0.368 1.7502 0.2752 -1.4052 + 1849TIP3 OH221693 1.935 3.648 5.371 -0.5826 0.4430 0.4449 + 1849TIP3 H121694 1.955 3.693 5.289 0.2527 2.2197 1.5443 + 1849TIP3 H221695 1.922 3.557 5.346 -0.3608 0.9267 -1.6494 + 1850TIP3 OH221696 2.459 0.162 5.022 0.2656 -0.1065 -0.4699 + 1850TIP3 H121697 2.533 0.220 5.040 -0.6251 1.0217 -0.3675 + 1850TIP3 H221698 2.461 0.149 4.927 1.5840 -1.4746 -0.2953 + 1851TIP3 OH221699 0.177 0.281 0.986 -0.4106 -0.2871 -0.2379 + 1851TIP3 H121700 0.223 0.206 1.023 -1.3238 0.1365 1.8968 + 1851TIP3 H221701 0.086 0.268 1.012 -0.6183 1.4360 0.0088 + 1852TIP3 OH221702 0.363 5.894 1.289 -0.5635 -0.2187 -0.4298 + 1852TIP3 H121703 0.360 5.962 1.356 -0.0632 0.3381 -0.9698 + 1852TIP3 H221704 0.456 5.876 1.277 -0.6634 -0.4919 -0.8098 + 1853TIP3 OH221705 2.466 0.863 6.271 -0.3513 -0.5535 -0.2371 + 1853TIP3 H121706 2.416 0.791 6.309 -3.2747 1.4475 -0.0035 + 1853TIP3 H221707 2.463 0.933 6.337 0.4176 0.6082 -1.3717 + 1854TIP3 OH221708 0.160 3.190 6.044 0.2155 0.3785 -0.5051 + 1854TIP3 H121709 0.238 3.141 6.018 0.4116 -0.2952 1.2174 + 1854TIP3 H221710 0.186 3.282 6.036 0.7608 0.1766 -1.1640 + 1855TIP3 OH221711 3.049 2.236 5.685 -0.4059 0.4714 0.7739 + 1855TIP3 H121712 3.071 2.260 5.595 -0.6276 -0.6356 0.4005 + 1855TIP3 H221713 3.020 2.318 5.726 -0.4247 0.9678 -0.1975 + 1856TIP3 OH221714 2.499 3.108 0.540 -0.5717 0.2633 0.4143 + 1856TIP3 H121715 2.513 3.186 0.593 -1.5603 0.0081 1.0886 + 1856TIP3 H221716 2.468 3.042 0.602 0.6706 -0.8089 -0.0691 + 1857TIP3 OH221717 6.844 0.850 0.392 0.3804 0.4233 0.2607 + 1857TIP3 H121718 0.023 0.841 0.379 0.5085 -0.8445 1.7495 + 1857TIP3 H221719 6.806 0.791 0.327 0.5707 1.2668 -0.6391 + 1858TIP3 OH221720 0.059 4.082 0.602 0.0340 0.1051 0.3650 + 1858TIP3 H121721 0.149 4.054 0.588 -0.2951 -0.2087 -1.3647 + 1858TIP3 H221722 0.066 4.160 0.658 1.3916 0.3118 -0.0710 + 1859TIP3 OH221723 2.073 3.916 4.896 0.1553 0.2447 -0.1298 + 1859TIP3 H121724 2.092 3.844 4.837 -0.0074 0.2302 -0.1647 + 1859TIP3 H221725 2.020 3.977 4.844 -0.2369 0.0952 0.0836 + 1860TIP3 OH221726 3.693 6.455 1.586 0.1852 0.0342 0.0170 + 1860TIP3 H121727 3.763 6.520 1.595 -0.3486 0.4843 1.0588 + 1860TIP3 H221728 3.638 6.468 1.662 -0.6815 -0.7634 -0.4497 + 1861TIP3 OH221729 2.671 0.228 5.930 0.0332 -0.3017 0.4740 + 1861TIP3 H121730 2.623 0.295 5.980 -1.9393 -0.9042 -0.5668 + 1861TIP3 H221731 2.689 0.159 5.994 1.7457 0.9575 1.4659 + 1862TIP3 OH221732 6.336 6.149 6.104 -0.1228 0.3060 0.0147 + 1862TIP3 H121733 6.357 6.065 6.146 -0.3997 0.8901 1.3747 + 1862TIP3 H221734 6.273 6.190 6.164 -0.1451 1.3992 -0.7408 + 1863TIP3 OH221735 3.938 5.217 5.486 -0.3392 -0.0394 -0.6166 + 1863TIP3 H121736 3.989 5.182 5.559 1.8662 3.0791 -0.4733 + 1863TIP3 H221737 3.872 5.273 5.527 0.2246 0.8839 -0.9457 + 1864TIP3 OH221738 6.178 5.665 0.422 0.0306 0.1081 -0.0930 + 1864TIP3 H121739 6.229 5.746 0.418 0.1724 0.0704 0.7519 + 1864TIP3 H221740 6.093 5.689 0.386 0.2658 0.4662 -0.4279 + 1865TIP3 OH221741 1.181 6.784 4.871 -0.1300 0.6375 -0.2341 + 1865TIP3 H121742 1.181 6.758 4.963 -1.4713 0.8515 -0.1509 + 1865TIP3 H221743 1.270 6.815 4.854 0.1523 0.5124 0.9693 + 1866TIP3 OH221744 0.069 2.071 0.229 -0.3561 -0.1259 -0.5548 + 1866TIP3 H121745 6.899 2.099 0.261 -0.1704 2.4113 -1.9645 + 1866TIP3 H221746 0.057 2.059 0.135 0.4888 -1.3597 -0.5350 + 1867TIP3 OH221747 3.530 6.510 0.568 -0.2607 -0.2671 0.0445 + 1867TIP3 H121748 3.599 6.565 0.531 0.4281 -0.9945 0.2366 + 1867TIP3 H221749 3.563 6.484 0.654 -0.9007 -0.3935 0.2605 + 1868TIP3 OH221750 2.625 6.367 0.489 0.1614 0.2386 0.0399 + 1868TIP3 H121751 2.541 6.335 0.522 0.1777 0.9266 0.7782 + 1868TIP3 H221752 2.689 6.341 0.555 0.4991 -0.0328 -0.3822 + 1869TIP3 OH221753 5.244 3.246 4.979 0.0968 -0.4835 0.1870 + 1869TIP3 H121754 5.255 3.283 4.891 1.3191 -1.8355 -0.2720 + 1869TIP3 H221755 5.154 3.215 4.981 0.1216 -0.6367 -0.6821 + 1870TIP3 OH221756 6.587 2.945 5.425 0.6662 0.0258 -0.1938 + 1870TIP3 H121757 6.654 2.894 5.379 0.6437 -0.6399 0.4967 + 1870TIP3 H221758 6.518 2.959 5.360 0.7958 -0.5941 -0.4747 + 1871TIP3 OH221759 4.324 5.859 0.244 -0.2930 -0.0615 -0.6092 + 1871TIP3 H121760 4.339 5.874 0.338 0.6065 -0.4241 -0.6965 + 1871TIP3 H221761 4.367 5.776 0.225 0.3257 0.4549 -1.5407 + 1872TIP3 OH221762 4.149 2.841 0.690 0.7065 0.0802 0.5953 + 1872TIP3 H121763 4.141 2.886 0.606 2.0064 -0.2796 0.2583 + 1872TIP3 H221764 4.098 2.895 0.751 -0.9622 -0.1147 -0.5594 + 1873TIP3 OH221765 6.695 5.368 4.508 0.0358 0.0655 -0.0887 + 1873TIP3 H121766 6.642 5.299 4.469 0.3900 -1.0435 1.3103 + 1873TIP3 H221767 6.636 5.444 4.513 -0.1002 0.1867 -2.4357 + 1874TIP3 OH221768 2.690 2.180 5.553 0.4976 -0.1966 0.0646 + 1874TIP3 H121769 2.770 2.228 5.534 -0.2922 1.3800 0.5245 + 1874TIP3 H221770 2.675 2.125 5.477 1.5575 0.1296 -0.3888 + 1875TIP3 OH221771 1.182 6.103 0.634 0.2871 0.3487 0.1752 + 1875TIP3 H121772 1.189 6.167 0.705 -1.4217 0.1966 0.5313 + 1875TIP3 H221773 1.272 6.086 0.607 0.9532 0.5981 2.1357 + 1876TIP3 OH221774 6.634 3.843 5.350 -0.3091 0.3783 -0.2815 + 1876TIP3 H121775 6.666 3.819 5.262 -0.7857 1.0600 -0.6497 + 1876TIP3 H221776 6.638 3.939 5.351 -0.3056 0.3712 0.4461 + 1877TIP3 OH221777 4.653 3.488 0.425 0.7482 0.0387 0.0862 + 1877TIP3 H121778 4.614 3.575 0.433 -0.5250 -0.4414 -0.6545 + 1877TIP3 H221779 4.588 3.429 0.465 0.2776 -0.8738 -1.9173 + 1878TIP3 OH221780 6.707 4.523 4.972 -0.4631 -0.1263 0.1179 + 1878TIP3 H121781 6.794 4.564 4.974 -0.0525 -0.9985 0.9272 + 1878TIP3 H221782 6.698 4.491 4.882 -0.5778 1.2595 -0.3822 + 1879TIP3 OH221783 1.608 1.811 0.634 0.2001 -0.1638 -0.9456 + 1879TIP3 H121784 1.568 1.727 0.615 -1.3038 0.6341 -1.4303 + 1879TIP3 H221785 1.702 1.793 0.637 0.1107 -1.4369 -3.4042 + 1880TIP3 OH221786 6.169 1.662 5.668 -0.5340 0.2210 -0.5585 + 1880TIP3 H121787 6.120 1.666 5.585 -1.0305 -0.2525 -0.2947 + 1880TIP3 H221788 6.161 1.750 5.704 1.5941 1.1132 -2.0612 + 1881TIP3 OH221789 5.008 6.404 0.935 -0.1031 -0.5772 0.4010 + 1881TIP3 H121790 5.002 6.342 1.008 -0.0320 0.3754 1.2215 + 1881TIP3 H221791 5.086 6.375 0.886 -0.2145 -1.2796 0.6251 + 1882TIP3 OH221792 0.506 1.622 5.751 -0.5480 0.4020 0.1249 + 1882TIP3 H121793 0.517 1.600 5.658 -2.5103 -0.0328 -0.0459 + 1882TIP3 H221794 0.492 1.716 5.752 1.0488 0.6738 0.1782 + 1883TIP3 OH221795 1.454 2.126 1.503 -0.3334 -0.2616 0.6118 + 1883TIP3 H121796 1.388 2.184 1.540 -0.7626 -0.5248 0.2707 + 1883TIP3 H221797 1.523 2.122 1.569 0.1220 1.3302 0.2878 + 1884TIP3 OH221798 1.554 5.900 1.340 -0.4973 -0.3848 0.4254 + 1884TIP3 H121799 1.593 5.825 1.385 -0.8933 -0.2847 0.9535 + 1884TIP3 H221800 1.461 5.879 1.335 -0.6318 0.1239 0.6915 + 1885TIP3 OH221801 2.352 5.587 4.233 -0.6091 0.4632 -0.0749 + 1885TIP3 H121802 2.384 5.529 4.303 -2.4294 -0.5635 -0.0262 + 1885TIP3 H221803 2.263 5.609 4.260 -1.2453 0.2807 -1.9241 + 1886TIP3 OH221804 0.256 5.267 0.796 0.3270 0.2094 0.2180 + 1886TIP3 H121805 0.231 5.209 0.868 0.6174 -1.7092 -1.1380 + 1886TIP3 H221806 0.184 5.330 0.791 -0.0271 -0.0361 1.7386 + 1887TIP3 OH221807 5.963 5.112 4.990 0.3556 -0.0810 -0.1938 + 1887TIP3 H121808 5.892 5.048 4.994 0.0805 0.1374 -1.2089 + 1887TIP3 H221809 5.968 5.137 4.898 0.9362 0.8251 0.0638 + 1888TIP3 OH221810 5.812 3.948 5.546 0.2933 0.2576 0.2394 + 1888TIP3 H121811 5.821 3.853 5.540 1.0379 0.1832 1.9150 + 1888TIP3 H221812 5.725 3.962 5.582 0.6354 0.1311 1.1473 + 1889TIP3 OH221813 6.152 1.643 0.903 0.8168 -0.4712 0.1458 + 1889TIP3 H121814 6.075 1.589 0.884 1.3308 -0.8697 -0.8864 + 1889TIP3 H221815 6.123 1.703 0.971 -0.8376 0.3215 -1.1797 + 1890TIP3 OH221816 4.247 0.431 0.640 0.2644 -0.2468 0.4092 + 1890TIP3 H121817 4.164 0.443 0.594 0.5924 1.0670 0.1307 + 1890TIP3 H221818 4.224 0.379 0.718 -0.9353 0.6175 0.6564 + 1891TIP3 OH221819 4.920 1.688 5.924 -0.2788 0.0961 -0.4078 + 1891TIP3 H121820 5.006 1.731 5.923 -0.8517 1.2858 -0.7983 + 1891TIP3 H221821 4.913 1.643 5.840 0.4686 -1.0989 0.1428 + 1892TIP3 OH221822 5.542 4.143 0.194 -0.4761 0.5454 0.0056 + 1892TIP3 H121823 5.477 4.074 0.209 -0.4549 0.4716 -0.2312 + 1892TIP3 H221824 5.492 4.223 0.187 -0.5107 0.5389 0.1775 + 1893TIP3 OH221825 5.297 6.383 5.456 0.0657 0.0217 0.1933 + 1893TIP3 H121826 5.326 6.366 5.367 -0.3681 2.6075 -0.5393 + 1893TIP3 H221827 5.260 6.472 5.453 1.8907 1.0648 3.3476 + 1894TIP3 OH221828 5.687 4.615 5.617 0.3853 -0.2091 0.2105 + 1894TIP3 H121829 5.663 4.551 5.551 0.2815 0.3272 -0.2770 + 1894TIP3 H221830 5.649 4.697 5.586 1.6827 0.3799 0.1176 + 1895TIP3 OH221831 1.898 2.901 0.313 -0.0194 -0.5473 0.1342 + 1895TIP3 H121832 1.923 2.833 0.251 0.5570 0.9512 -1.3414 + 1895TIP3 H221833 1.812 2.874 0.346 0.0987 -1.8593 -0.5917 + 1896TIP3 OH221834 1.986 4.116 0.866 0.4643 0.3254 0.3216 + 1896TIP3 H121835 1.975 4.067 0.948 -0.4286 0.7625 0.4790 + 1896TIP3 H221836 2.079 4.110 0.847 0.7808 0.6168 1.6327 + 1897TIP3 OH221837 0.391 1.391 0.179 -0.3347 -0.1983 -0.1951 + 1897TIP3 H121838 0.310 1.346 0.203 0.1676 0.4004 2.9689 + 1897TIP3 H221839 0.364 1.480 0.158 -0.7036 -0.5789 -1.4771 + 1898TIP3 OH221840 2.606 5.802 5.770 0.2777 0.0507 -0.2522 + 1898TIP3 H121841 2.524 5.758 5.749 0.7826 -0.0995 -2.1221 + 1898TIP3 H221842 2.598 5.888 5.729 0.1451 0.9373 1.5656 + 1899TIP3 OH221843 4.596 6.855 1.156 0.3882 -0.3814 -0.4470 + 1899TIP3 H121844 4.590 6.768 1.116 4.2259 -0.1844 -1.9006 + 1899TIP3 H221845 4.668 6.848 1.218 0.3873 1.6020 -0.1603 + 1900TIP3 OH221846 4.383 2.405 6.086 0.4592 0.6021 0.0801 + 1900TIP3 H121847 4.324 2.335 6.057 2.2328 -1.6414 1.5282 + 1900TIP3 H221848 4.399 2.457 6.007 -1.2475 -0.3454 -0.9656 + 1901TIP3 OH221849 0.340 1.677 4.689 0.0217 -0.0861 -0.3254 + 1901TIP3 H121850 0.321 1.729 4.611 -0.5528 0.0697 -0.0824 + 1901TIP3 H221851 0.435 1.683 4.700 0.1952 -0.6611 -1.4013 + 1902TIP3 OH221852 0.778 3.024 5.815 0.0867 0.1564 -0.1586 + 1902TIP3 H121853 0.800 2.943 5.862 2.5026 0.4094 -0.7437 + 1902TIP3 H221854 0.825 3.093 5.863 0.4301 0.7831 -1.3648 + 1903TIP3 OH221855 2.243 3.860 6.022 0.4054 0.1870 -0.0897 + 1903TIP3 H121856 2.186 3.802 5.971 0.8712 0.4083 -0.8681 + 1903TIP3 H221857 2.289 3.802 6.083 -0.4793 -0.0217 0.4005 + 1904TIP3 OH221858 6.009 6.361 4.650 -0.0428 0.2356 0.3275 + 1904TIP3 H121859 5.931 6.388 4.697 -0.9900 -1.5212 -0.1218 + 1904TIP3 H221860 5.976 6.321 4.570 1.3950 0.6191 -0.4991 + 1905TIP3 OH221861 0.733 2.724 6.152 0.3865 -0.1294 -0.3974 + 1905TIP3 H121862 0.824 2.699 6.137 0.1958 -0.0887 -1.6819 + 1905TIP3 H221863 0.693 2.726 6.065 -1.8929 -4.0028 0.3458 + 1906TIP3 OH221864 3.934 4.987 5.874 0.1738 -0.3361 0.4585 + 1906TIP3 H121865 3.945 4.960 5.965 0.7104 0.8184 0.7592 + 1906TIP3 H221866 3.847 5.025 5.870 0.5301 0.5326 0.7476 + 1907TIP3 OH221867 2.024 4.383 1.550 0.4279 0.1282 -0.0821 + 1907TIP3 H121868 1.962 4.324 1.592 1.7121 -1.0355 0.2172 + 1907TIP3 H221869 2.073 4.328 1.489 0.9816 1.0841 -0.5251 + 1908TIP3 OH221870 6.837 3.476 6.058 -0.8678 -0.4621 0.0716 + 1908TIP3 H121871 6.872 3.494 5.971 -0.3258 -0.6534 0.2471 + 1908TIP3 H221872 6.802 3.388 6.053 -0.7671 -0.5021 0.0669 + 1909TIP3 OH221873 5.981 0.150 6.302 -0.1972 0.5630 0.2827 + 1909TIP3 H121874 6.069 0.183 6.287 0.7634 -0.8498 2.4234 + 1909TIP3 H221875 5.978 0.066 6.256 -0.0804 0.1410 1.0422 + 1910TIP3 OH221876 1.700 6.384 5.042 0.4561 0.0079 -1.0285 + 1910TIP3 H121877 1.620 6.430 5.066 1.3130 0.9289 0.2251 + 1910TIP3 H221878 1.693 6.371 4.947 -0.7032 0.9712 -1.0976 + 1911TIP3 OH221879 3.303 6.636 0.556 -0.3221 -0.3509 0.3068 + 1911TIP3 H121880 3.308 6.691 0.634 -0.5328 1.0890 -0.6752 + 1911TIP3 H221881 3.389 6.596 0.549 -0.3657 -0.6825 1.3866 + 1912TIP3 OH221882 0.124 0.816 6.107 -0.0578 -0.3455 0.2945 + 1912TIP3 H121883 0.113 0.724 6.082 0.3069 -0.1799 -0.5219 + 1912TIP3 H221884 0.061 0.863 6.053 0.2891 -0.0377 0.1532 + 1913TIP3 OH221885 4.533 1.079 6.136 0.2526 0.0465 0.3903 + 1913TIP3 H121886 4.509 1.170 6.150 0.8205 0.1247 0.8728 + 1913TIP3 H221887 4.539 1.042 6.224 -0.6624 -0.6416 0.1825 + 1914TIP3 OH221888 3.470 1.830 5.508 -0.0196 -0.2368 -0.1147 + 1914TIP3 H121889 3.387 1.809 5.466 -1.3270 -0.1542 2.2119 + 1914TIP3 H221890 3.511 1.894 5.451 -1.3265 -0.6531 -1.5814 + 1915TIP3 OH221891 2.864 1.744 0.547 -0.0062 -0.2119 0.6740 + 1915TIP3 H121892 2.883 1.726 0.455 -3.2733 1.3462 -0.4366 + 1915TIP3 H221893 2.827 1.662 0.580 -1.2680 -0.0164 -0.1966 + 1916TIP3 OH221894 3.083 3.200 6.352 -0.2118 -0.1158 -0.1591 + 1916TIP3 H121895 3.116 3.237 0.021 2.2532 -2.2086 -0.0909 + 1916TIP3 H221896 3.094 3.269 6.287 -0.9556 1.1094 0.9831 + 1917TIP3 OH221897 6.408 5.321 5.442 0.0213 0.6537 0.3103 + 1917TIP3 H121898 6.403 5.276 5.526 1.6695 1.0105 0.6382 + 1917TIP3 H221899 6.414 5.252 5.377 -1.2130 0.3754 0.4683 + 1918TIP3 OH221900 2.425 5.448 0.611 0.8368 -0.5020 0.3979 + 1918TIP3 H121901 2.397 5.497 0.688 0.8330 -0.3317 0.2920 + 1918TIP3 H221902 2.446 5.361 0.643 -0.0327 -0.7006 0.4434 + 1919TIP3 OH221903 6.708 6.622 0.613 0.0225 0.5692 -0.0956 + 1919TIP3 H121904 6.638 6.632 0.678 -1.9479 0.6159 -2.0814 + 1919TIP3 H221905 6.766 6.555 0.650 -0.6077 1.1158 1.9929 + 1920TIP3 OH221906 1.365 2.298 6.387 -0.1100 0.0468 0.0018 + 1920TIP3 H121907 1.320 2.263 6.311 -1.6227 -0.0539 0.9067 + 1920TIP3 H221908 1.446 2.247 6.392 -1.0438 -1.5363 -0.2343 + 1921TIP3 OH221909 0.090 0.999 5.848 0.2763 0.2949 -0.1508 + 1921TIP3 H121910 0.019 0.968 5.791 -1.7002 3.7048 0.1930 + 1921TIP3 H221911 0.151 1.043 5.789 -1.0569 2.5881 0.0601 + 1922TIP3 OH221912 3.694 4.614 5.998 -0.1831 -0.1713 0.3437 + 1922TIP3 H121913 3.665 4.682 5.939 -0.1061 -0.6232 -0.2213 + 1922TIP3 H221914 3.746 4.660 6.064 1.3008 0.1201 -0.9818 + 1923TIP3 OH221915 3.447 3.948 5.536 -0.2052 -0.7684 -0.4296 + 1923TIP3 H121916 3.418 4.000 5.461 -0.0603 -0.2505 -0.1245 + 1923TIP3 H221917 3.368 3.934 5.588 -0.0184 0.1926 0.1251 + 1924TIP3 OH221918 4.781 2.157 1.745 0.1718 0.2604 -1.1473 + 1924TIP3 H121919 4.792 2.252 1.735 -0.5245 0.4822 0.0321 + 1924TIP3 H221920 4.838 2.134 1.818 1.8925 -0.5999 -2.6736 + 1925TIP3 OH221921 4.228 3.714 1.053 0.3926 0.5098 -0.0127 + 1925TIP3 H121922 4.151 3.667 1.022 0.0812 -0.1069 1.5770 + 1925TIP3 H221923 4.195 3.766 1.127 1.8536 -1.4708 2.1826 + 1926TIP3 OH221924 3.070 5.615 4.761 0.5896 -0.0701 -0.1575 + 1926TIP3 H121925 3.069 5.679 4.689 -3.1470 0.5013 0.2099 + 1926TIP3 H221926 3.037 5.534 4.721 -1.6826 0.2974 0.8276 + 1927TIP3 OH221927 1.895 6.489 6.033 0.7190 0.0326 0.2305 + 1927TIP3 H121928 1.821 6.478 5.973 0.8886 0.6426 -0.0972 + 1927TIP3 H221929 1.919 6.399 6.058 -1.2977 -0.1595 1.7955 + 1928TIP3 OH221930 4.861 5.193 1.119 0.6292 -0.1874 0.4982 + 1928TIP3 H121931 4.868 5.100 1.099 1.4982 -0.3480 1.4566 + 1928TIP3 H221932 4.951 5.225 1.118 0.4436 0.4008 1.2197 + 1929TIP3 OH221933 5.390 3.132 6.250 -0.3590 0.3671 0.0110 + 1929TIP3 H121934 5.370 3.226 6.243 -2.9000 -0.1979 -1.7767 + 1929TIP3 H221935 5.317 3.096 6.301 -1.3999 -1.0801 -2.3256 + 1930TIP3 OH221936 5.109 4.340 1.123 0.4004 0.0001 -0.4121 + 1930TIP3 H121937 5.163 4.271 1.161 -1.2769 -1.6115 -0.8242 + 1930TIP3 H221938 5.029 4.339 1.176 -0.2967 0.5320 -1.4222 + 1931TIP3 OH221939 3.993 0.552 0.908 -0.9506 -0.5791 0.1178 + 1931TIP3 H121940 3.936 0.602 0.967 -0.5144 1.4613 -1.1017 + 1931TIP3 H221941 3.990 0.600 0.826 0.3228 -2.0383 -0.8272 + 1932TIP3 OH221942 0.796 4.760 5.564 0.0429 -0.4102 0.8355 + 1932TIP3 H121943 0.776 4.817 5.489 -2.2040 -2.5607 -0.3474 + 1932TIP3 H221944 0.880 4.720 5.542 0.0639 0.0208 0.0976 + 1933TIP3 OH221945 4.671 6.588 0.027 0.5240 -0.6168 0.1685 + 1933TIP3 H121946 4.620 6.510 0.047 0.4219 -0.5443 0.1905 + 1933TIP3 H221947 4.623 6.660 0.068 -0.7922 -0.1690 -1.9891 + 1934TIP3 OH221948 6.548 5.888 1.278 -0.3291 0.6044 -0.5413 + 1934TIP3 H121949 6.632 5.864 1.240 0.0629 -1.1077 1.2755 + 1934TIP3 H221950 6.525 5.971 1.234 1.8418 0.6692 -1.6985 + 1935TIP3 OH221951 3.549 1.941 0.754 0.7147 0.6145 -0.9175 + 1935TIP3 H121952 3.511 1.923 0.840 -1.5038 2.9828 -1.2586 + 1935TIP3 H221953 3.558 1.855 0.713 1.7133 -0.5592 1.5930 + 1936TIP3 OH221954 4.066 0.062 6.209 0.6653 1.0624 0.5762 + 1936TIP3 H121955 4.104 0.147 6.184 0.7733 0.7959 -0.1936 + 1936TIP3 H221956 4.136 6.914 6.193 -0.1460 0.5302 -1.0901 + 1937TIP3 OH221957 6.164 5.180 0.396 0.9663 0.0367 -0.3461 + 1937TIP3 H121958 6.077 5.220 0.408 0.7853 0.2481 -2.1697 + 1937TIP3 H221959 6.153 5.120 0.323 2.5877 0.8126 -1.2833 + 1938TIP3 OH221960 0.298 6.088 1.069 -0.5862 0.3322 0.7990 + 1938TIP3 H121961 0.299 6.000 1.105 -0.4994 -0.1579 -0.3524 + 1938TIP3 H221962 0.353 6.139 1.128 -2.2776 0.1222 2.6554 + 1939TIP3 OH221963 1.039 5.494 4.985 0.1336 0.2324 -0.0843 + 1939TIP3 H121964 0.977 5.567 4.994 -0.6128 -0.5531 1.6171 + 1939TIP3 H221965 0.995 5.431 4.929 0.2579 0.5331 -0.5286 + 1940TIP3 OH221966 5.232 4.214 4.165 0.0705 0.3250 0.5731 + 1940TIP3 H121967 5.229 4.281 4.096 -2.7056 0.3053 0.5818 + 1940TIP3 H221968 5.188 4.255 4.240 -1.4876 -1.3668 0.6443 + 1941TIP3 OH221969 4.254 3.916 5.186 0.0973 -0.1746 -0.0104 + 1941TIP3 H121970 4.334 3.928 5.135 0.1793 -0.6078 0.0188 + 1941TIP3 H221971 4.199 3.858 5.132 0.4930 -1.2601 0.7269 + 1942TIP3 OH221972 2.108 6.636 5.229 -0.3796 0.3606 0.3600 + 1942TIP3 H121973 2.085 6.614 5.139 1.3421 0.5943 -0.1784 + 1942TIP3 H221974 2.024 6.640 5.276 -1.1633 -2.3597 -0.6068 + 1943TIP3 OH221975 3.022 2.935 6.291 -0.6337 0.8749 0.1105 + 1943TIP3 H121976 2.931 2.906 6.285 -0.9261 1.4937 1.2724 + 1943TIP3 H221977 3.016 3.031 6.296 0.2098 1.0792 -1.8065 + 1944TIP3 OH221978 1.614 1.970 5.844 0.3998 0.5814 -0.1274 + 1944TIP3 H121979 1.522 1.979 5.818 -0.3193 -2.4871 0.9283 + 1944TIP3 H221980 1.649 1.905 5.783 0.9334 -0.6189 1.4025 + 1945TIP3 OH221981 2.913 0.651 0.359 -0.4577 -0.1741 -0.5193 + 1945TIP3 H121982 2.990 0.610 0.320 -1.6336 -2.5557 -0.5340 + 1945TIP3 H221983 2.865 0.578 0.399 -1.5881 1.5304 1.4523 + 1946TIP3 OH221984 5.493 2.805 0.916 0.2146 -0.4764 -0.1248 + 1946TIP3 H121985 5.569 2.752 0.943 -0.7356 -1.3985 0.8399 + 1946TIP3 H221986 5.431 2.797 0.988 -1.6153 -1.3596 -1.6850 + 1947TIP3 OH221987 5.847 0.955 1.014 -0.2681 0.4023 0.5075 + 1947TIP3 H121988 5.882 0.890 0.952 -1.7804 -0.7537 0.8051 + 1947TIP3 H221989 5.876 0.924 1.100 0.4966 1.1384 0.5347 + 1948TIP3 OH221990 3.833 6.897 6.306 -0.0666 -0.1209 -0.1423 + 1948TIP3 H121991 3.869 6.813 6.333 -0.6919 -0.7779 -1.2547 + 1948TIP3 H221992 3.907 0.027 6.263 0.3166 -0.0146 0.6186 + 1949TIP3 OH221993 0.737 4.207 0.016 -0.5356 -0.1403 0.9072 + 1949TIP3 H121994 0.816 4.161 0.045 0.1105 0.5492 0.2862 + 1949TIP3 H221995 0.700 4.150 6.360 -0.1032 -0.0630 0.6021 + 1950TIP3 OH221996 0.226 4.324 6.071 0.3178 0.3022 0.0832 + 1950TIP3 H121997 0.217 4.399 6.129 0.9890 1.3338 -1.1065 + 1950TIP3 H221998 0.267 4.359 5.992 1.3581 -1.4542 -0.2121 + 1951TIP3 OH221999 2.979 5.064 5.148 0.2621 -0.6256 -0.2921 + 1951TIP3 H122000 3.041 5.001 5.112 0.1836 0.1370 -1.8595 + 1951TIP3 H222001 2.984 5.140 5.089 -2.9180 -0.9495 -1.2032 + 1952TIP3 OH222002 0.602 3.257 4.814 0.4008 -0.2767 -0.2564 + 1952TIP3 H122003 0.597 3.318 4.741 1.0138 0.0740 -0.0185 + 1952TIP3 H222004 0.515 3.217 4.819 0.2517 -0.0496 -0.9509 + 1953TIP3 OH222005 6.265 4.082 0.074 0.1964 -0.0783 0.0768 + 1953TIP3 H122006 6.272 4.039 6.401 1.0360 -0.5164 0.3551 + 1953TIP3 H222007 6.290 4.015 0.137 -0.3479 0.2626 0.6709 + 1954TIP3 OH222008 1.489 4.460 5.999 0.2409 -0.2563 -0.4660 + 1954TIP3 H122009 1.538 4.380 6.016 0.9776 -0.4393 -3.0103 + 1954TIP3 H222010 1.556 4.528 5.990 -0.3016 0.4331 0.4848 + 1955TIP3 OH222011 3.271 5.047 5.312 0.2365 -0.2028 -0.4225 + 1955TIP3 H122012 3.202 5.113 5.326 1.9211 1.4485 0.7012 + 1955TIP3 H222013 3.252 5.010 5.226 -0.0995 2.7097 -1.7383 + 1956TIP3 OH222014 6.005 5.815 0.954 -0.2151 0.2342 0.2339 + 1956TIP3 H122015 5.989 5.909 0.957 1.5088 0.5839 -0.3484 + 1956TIP3 H222016 5.993 5.786 1.045 0.8082 1.3296 0.7612 + 1957TIP3 OH222017 1.171 5.467 0.953 -0.0802 0.1279 -0.2066 + 1957TIP3 H122018 1.152 5.463 1.046 0.3918 0.5559 -0.0889 + 1957TIP3 H222019 1.089 5.496 0.913 0.0875 1.2245 0.2190 + 1958TIP3 OH222020 6.182 6.530 0.153 -0.2464 -0.7246 0.4151 + 1958TIP3 H122021 6.095 6.522 0.193 -0.3895 0.9373 0.4890 + 1958TIP3 H222022 6.243 6.512 0.225 -0.5152 1.5117 1.2760 + 1959TIP3 OH222023 1.267 3.510 5.972 0.5094 0.5861 -0.2209 + 1959TIP3 H122024 1.303 3.578 5.914 0.8646 1.4447 0.9455 + 1959TIP3 H222025 1.279 3.429 5.924 0.6119 1.2829 -1.4260 + 1960TIP3 OH222026 5.225 1.253 5.748 0.0256 0.1274 -0.4443 + 1960TIP3 H122027 5.149 1.263 5.692 0.8036 1.4809 -1.3033 + 1960TIP3 H222028 5.257 1.342 5.762 0.0000 -0.1646 1.9920 + 1961TIP3 OH222029 1.089 6.704 5.140 0.5441 -0.0636 -0.0908 + 1961TIP3 H122030 1.077 6.794 5.170 0.1424 -0.2762 0.3842 + 1961TIP3 H222031 1.019 6.654 5.182 -0.5567 -0.2372 -1.9892 + 1962TIP3 OH222032 1.292 3.387 5.129 -0.0963 -0.3450 -0.2945 + 1962TIP3 H122033 1.384 3.363 5.126 0.0862 -0.0311 1.5113 + 1962TIP3 H222034 1.250 3.329 5.066 1.2677 -0.7219 -0.9049 + 1963TIP3 OH222035 2.561 1.084 5.861 -0.2805 0.6392 -0.1385 + 1963TIP3 H122036 2.588 1.161 5.810 -3.6910 2.5567 0.6471 + 1963TIP3 H222037 2.471 1.103 5.887 -0.5893 -2.7860 1.8503 + 1964TIP3 OH222038 5.745 2.024 0.367 -0.4278 0.1789 -0.3379 + 1964TIP3 H122039 5.802 2.075 0.309 -0.8684 -0.6198 -1.5096 + 1964TIP3 H222040 5.676 2.085 0.392 -0.2468 0.5311 -0.6737 + 1965TIP3 OH222041 3.679 2.540 0.803 -0.0583 -0.3576 0.0047 + 1965TIP3 H122042 3.683 2.631 0.831 2.1550 -0.1170 -0.8408 + 1965TIP3 H222043 3.642 2.543 0.714 0.3184 -0.2381 -0.1492 + 1966TIP3 OH222044 3.067 1.428 0.161 -0.1191 0.0601 0.0849 + 1966TIP3 H122045 3.062 1.494 0.092 2.6615 -1.5192 -1.8601 + 1966TIP3 H222046 3.059 1.344 0.114 -1.2804 -1.0731 2.1523 + 1967TIP3 OH222047 6.676 3.218 0.151 0.5637 0.0607 -0.3079 + 1967TIP3 H122048 6.757 3.252 0.113 1.0860 -1.0745 -0.2510 + 1967TIP3 H222049 6.699 3.195 0.241 -0.1971 1.0102 0.1646 + 1968TIP3 OH222050 0.432 3.560 5.259 -0.1523 -0.0532 -0.4730 + 1968TIP3 H122051 0.458 3.599 5.343 -1.2320 1.1713 -0.6781 + 1968TIP3 H222052 0.453 3.627 5.194 -1.9678 0.1798 -0.8504 + 1969TIP3 OH222053 1.287 1.887 6.137 -0.0204 -0.2247 0.3248 + 1969TIP3 H122054 1.219 1.842 6.088 -0.4933 1.0080 -0.2011 + 1969TIP3 H222055 1.369 1.857 6.098 -0.3366 -0.3729 -0.2395 + 1970TIP3 OH222056 4.923 6.738 6.032 0.3457 -0.0108 -0.2106 + 1970TIP3 H122057 4.878 6.774 6.109 0.7560 0.4161 -0.1642 + 1970TIP3 H222058 4.930 6.645 6.050 -0.3733 -0.0546 -0.1454 + 1971TIP3 OH222059 0.590 6.229 4.675 0.3959 0.3432 0.0975 + 1971TIP3 H122060 0.589 6.213 4.581 -0.8242 0.6487 0.0383 + 1971TIP3 H222061 0.538 6.309 4.686 -0.7880 -0.5174 1.1533 + 1972TIP3 OH222062 4.779 1.943 1.208 0.0317 0.2477 0.1830 + 1972TIP3 H122063 4.866 1.979 1.223 0.1460 0.5275 -1.0316 + 1972TIP3 H222064 4.740 1.937 1.295 2.3523 -2.7401 1.2189 + 1973TIP3 OH222065 3.064 0.281 0.018 -0.3837 0.8077 -0.3860 + 1973TIP3 H122066 2.983 0.316 0.054 -0.4912 -1.0488 1.3249 + 1973TIP3 H222067 3.133 0.319 0.072 -0.4199 -0.5411 0.6624 + 1974TIP3 OH222068 2.841 3.251 1.204 0.2846 -0.2259 -0.2134 + 1974TIP3 H122069 2.758 3.296 1.218 -0.6088 -1.6249 -0.8317 + 1974TIP3 H222070 2.865 3.217 1.290 0.6916 0.9151 0.1481 + 1975TIP3 OH222071 5.683 3.128 6.317 -0.0719 -0.0485 0.1263 + 1975TIP3 H122072 5.693 3.190 6.389 0.2953 -0.0938 0.1186 + 1975TIP3 H222073 5.590 3.132 6.294 -0.3963 -0.7525 1.2361 + 1976TIP3 OH222074 4.833 3.752 1.910 -0.3262 -0.6985 -0.2915 + 1976TIP3 H122075 4.769 3.812 1.948 1.8975 1.2260 0.6259 + 1976TIP3 H222076 4.780 3.678 1.878 -2.9400 0.6565 0.6043 + 1977TIP3 OH222077 5.163 3.313 0.324 0.5424 0.4469 -0.4878 + 1977TIP3 H122078 5.206 3.242 0.371 -0.3851 0.2495 0.0954 + 1977TIP3 H222079 5.097 3.346 0.385 1.1188 1.9834 -0.6537 + 1978TIP3 OH222080 3.414 1.075 5.905 -0.4357 -0.4201 0.3175 + 1978TIP3 H122081 3.508 1.096 5.909 -0.6897 0.6850 0.9451 + 1978TIP3 H222082 3.401 1.044 5.815 0.7169 -1.6112 0.5286 + 1979TIP3 OH222083 6.050 3.497 5.873 0.8359 -0.5046 0.2516 + 1979TIP3 H122084 6.106 3.476 5.798 0.0391 0.2763 -0.5879 + 1979TIP3 H222085 6.111 3.519 5.944 1.5890 0.0789 -0.5648 + 1980TIP3 OH222086 2.750 5.337 6.407 0.0667 0.2446 -0.2069 + 1980TIP3 H122087 2.798 5.414 0.026 1.4420 -1.2612 1.6496 + 1980TIP3 H222088 2.814 5.289 6.354 0.3445 -1.1795 1.3140 + 1981TIP3 OH222089 1.638 0.502 0.710 -0.1613 -0.0924 -0.0578 + 1981TIP3 H122090 1.723 0.484 0.670 -0.6596 -1.3163 -0.6198 + 1981TIP3 H222091 1.605 0.578 0.663 0.4409 0.1597 -0.0896 + 1982TIP3 OH222092 0.159 6.502 5.563 -0.8009 0.7153 -0.2484 + 1982TIP3 H122093 0.189 6.420 5.603 -1.8582 -0.8073 -2.3610 + 1982TIP3 H222094 0.240 6.545 5.534 -0.2982 -1.3770 -2.2744 + 1983TIP3 OH222095 3.328 0.344 0.071 -0.4494 0.2211 -0.1688 + 1983TIP3 H122096 3.415 0.383 0.071 -0.8131 1.1303 -1.5467 + 1983TIP3 H222097 3.302 0.341 0.163 0.4346 1.3389 0.1382 + 1984TIP3 OH222098 1.230 3.618 1.226 -0.3109 -0.1973 -0.4946 + 1984TIP3 H122099 1.203 3.637 1.136 1.4170 1.3038 -0.7467 + 1984TIP3 H222100 1.234 3.704 1.269 0.1839 -0.7544 0.6310 + 1985TIP3 OH222101 5.806 5.776 5.151 -0.3857 -0.0130 -0.0090 + 1985TIP3 H122102 5.871 5.731 5.096 -1.4211 -0.0227 -1.2806 + 1985TIP3 H222103 5.779 5.852 5.099 -0.0949 1.0018 1.2833 + 1986TIP3 OH222104 2.230 5.403 0.405 -0.4321 0.2896 0.1682 + 1986TIP3 H122105 2.154 5.404 0.464 -0.0933 -1.0344 0.6640 + 1986TIP3 H222106 2.304 5.428 0.460 -0.4964 1.7252 -0.3507 + 1987TIP3 OH222107 0.457 3.439 5.942 0.3875 0.0225 -0.1767 + 1987TIP3 H122108 0.402 3.499 5.892 -0.4500 -0.2923 0.3559 + 1987TIP3 H222109 0.485 3.373 5.878 1.3373 0.9796 -0.7694 + 1988TIP3 OH222110 0.820 4.421 1.459 -0.2642 0.0391 -0.0615 + 1988TIP3 H122111 0.749 4.470 1.417 -0.2281 -0.8558 -1.1956 + 1988TIP3 H222112 0.807 4.331 1.431 1.6547 -0.0534 -0.7929 + 1989TIP3 OH222113 1.639 6.257 0.409 -0.4123 -0.0908 0.2243 + 1989TIP3 H122114 1.594 6.323 0.356 -0.9791 -0.8256 -0.2357 + 1989TIP3 H222115 1.732 6.276 0.395 -0.5595 0.3027 -0.2999 + 1990TIP3 OH222116 6.558 4.288 0.189 0.0835 0.6597 0.6719 + 1990TIP3 H122117 6.463 4.273 0.190 0.1146 0.2331 2.9083 + 1990TIP3 H222118 6.583 4.272 0.098 -2.2526 2.8414 -0.4919 + 1991TIP3 OH222119 4.946 2.407 1.072 0.0696 0.6526 -0.2994 + 1991TIP3 H122120 5.030 2.373 1.102 -0.0907 0.6712 0.1889 + 1991TIP3 H222121 4.884 2.378 1.140 -0.6876 -1.1858 -1.6719 + 1992TIP3 OH222122 0.152 3.782 1.425 0.1699 -0.4514 -0.4494 + 1992TIP3 H122123 0.085 3.758 1.361 -0.1573 2.7713 -1.5022 + 1992TIP3 H222124 0.103 3.826 1.495 1.0141 0.6887 -0.5519 + 1993TIP3 OH222125 0.704 6.322 6.186 0.1721 0.3633 0.3077 + 1993TIP3 H122126 0.627 6.271 6.209 0.0226 0.7709 0.7174 + 1993TIP3 H222127 0.740 6.351 6.270 -0.1407 1.5107 0.0618 + 1994TIP3 OH222128 3.811 1.156 1.284 -0.1151 0.6891 -0.1302 + 1994TIP3 H122129 3.833 1.067 1.259 -1.8742 0.3756 -0.6780 + 1994TIP3 H222130 3.798 1.152 1.379 -1.7343 -0.0235 -0.3517 + 1995TIP3 OH222131 0.711 6.870 0.317 0.3655 -0.4775 -0.1819 + 1995TIP3 H122132 0.705 6.816 0.238 1.0632 -0.1532 -0.4622 + 1995TIP3 H222133 0.629 6.853 0.364 0.0280 -0.8126 -0.8826 + 1996TIP3 OH222134 6.485 4.533 5.447 -0.6138 0.3454 -0.8059 + 1996TIP3 H122135 6.513 4.491 5.366 -0.7868 -1.7233 0.1429 + 1996TIP3 H222136 6.526 4.620 5.444 1.3675 -0.5580 -1.9804 + 1997TIP3 OH222137 3.275 4.390 4.731 0.2843 0.0814 -0.0042 + 1997TIP3 H122138 3.366 4.360 4.733 0.4254 0.0908 -2.6656 + 1997TIP3 H222139 3.224 4.310 4.724 -0.0331 0.0174 2.4357 + 1998TIP3 OH222140 4.955 0.211 5.761 -0.1662 0.0797 0.2659 + 1998TIP3 H122141 5.036 0.235 5.716 0.5337 -0.0772 1.3906 + 1998TIP3 H222142 4.942 0.118 5.741 -0.6664 0.3692 -0.7906 + 1999TIP3 OH222143 5.251 1.445 0.675 -0.6636 -0.9702 0.2563 + 1999TIP3 H122144 5.216 1.364 0.712 -0.9879 -0.7135 0.5177 + 1999TIP3 H222145 5.204 1.515 0.720 0.9362 -0.5703 1.4177 + 2000TIP3 OH222146 2.757 5.494 6.096 0.0523 -0.5272 1.0150 + 2000TIP3 H122147 2.840 5.542 6.088 -0.2458 0.1741 1.9690 + 2000TIP3 H222148 2.761 5.453 6.182 -0.0708 -1.5369 0.5584 + 2001TIP3 OH222149 5.412 3.241 0.747 0.0145 -0.1637 0.3922 + 2001TIP3 H122150 5.354 3.315 0.762 0.5145 0.0526 1.3464 + 2001TIP3 H222151 5.500 3.280 0.745 0.1093 -0.3529 -1.8892 + 2002TIP3 OH222152 0.611 5.005 0.387 0.2229 0.1149 -0.2100 + 2002TIP3 H122153 0.522 5.040 0.378 -0.1138 -0.7680 -0.4224 + 2002TIP3 H222154 0.612 4.964 0.473 0.4235 0.1196 -0.2091 + 2003TIP3 OH222155 1.875 2.992 1.620 0.6056 0.1441 -0.2274 + 2003TIP3 H122156 1.858 3.047 1.695 0.3505 -0.1350 -0.0818 + 2003TIP3 H222157 1.898 2.907 1.657 1.2368 0.2131 -0.4425 + 2004TIP3 OH222158 2.485 5.941 0.502 0.6412 0.2998 0.3775 + 2004TIP3 H122159 2.520 5.985 0.580 -1.4134 1.3657 0.7438 + 2004TIP3 H222160 2.462 6.012 0.442 0.4687 -0.4447 -0.4634 + 2005TIP3 OH222161 2.736 3.646 5.855 0.1569 0.2263 0.1451 + 2005TIP3 H122162 2.752 3.588 5.930 -0.5793 -0.9311 -0.5626 + 2005TIP3 H222163 2.812 3.633 5.798 0.9986 1.5406 0.9288 + 2006TIP3 OH222164 1.919 2.697 5.544 -0.5068 -0.4066 0.3199 + 2006TIP3 H122165 1.923 2.715 5.450 1.0697 -1.8446 0.0661 + 2006TIP3 H222166 2.008 2.714 5.575 -0.9998 0.0054 1.5581 + 2007TIP3 OH222167 6.389 3.842 5.525 -0.1321 -0.0661 0.5911 + 2007TIP3 H122168 6.477 3.841 5.486 -0.6225 2.1105 -0.7770 + 2007TIP3 H222169 6.330 3.840 5.450 -1.2479 -0.4490 1.4502 + 2008TIP3 OH222170 2.553 0.087 4.765 -0.2364 -0.3192 0.0255 + 2008TIP3 H122171 2.644 0.094 4.737 -0.2024 -0.4439 0.1078 + 2008TIP3 H222172 2.503 0.109 4.686 -0.1565 3.2636 0.7781 + 2009TIP3 OH222173 2.154 2.611 5.604 0.0110 0.1517 0.0694 + 2009TIP3 H122174 2.244 2.639 5.616 0.3551 -0.8739 -0.0181 + 2009TIP3 H222175 2.145 2.532 5.659 -1.1468 0.8346 0.9288 + 2010TIP3 OH222176 1.820 2.627 4.903 0.1485 -0.0238 -0.1051 + 2010TIP3 H122177 1.813 2.705 4.958 0.3380 -0.1360 0.0831 + 2010TIP3 H222178 1.832 2.660 4.815 2.7457 0.2040 0.2667 + 2011TIP3 OH222179 0.794 6.677 5.922 0.3647 0.8404 0.2498 + 2011TIP3 H122180 0.829 6.594 5.889 0.6378 1.0080 0.1140 + 2011TIP3 H222181 0.860 6.742 5.898 -0.3830 1.2791 -0.6472 + 2012TIP3 OH222182 5.643 3.326 1.530 0.7325 0.3926 0.4665 + 2012TIP3 H122183 5.699 3.399 1.503 0.4853 0.0987 -0.8850 + 2012TIP3 H222184 5.699 3.249 1.525 -0.1413 -0.1575 -2.4955 + 2013TIP3 OH222185 5.831 3.175 4.564 -0.4643 -0.1211 0.0802 + 2013TIP3 H122186 5.869 3.221 4.639 0.3782 -0.6947 0.0114 + 2013TIP3 H222187 5.743 3.150 4.594 -1.1360 1.8911 -0.0334 + 2014TIP3 OH222188 0.000 5.900 4.464 0.6310 -0.1247 0.0551 + 2014TIP3 H122189 6.848 5.831 4.466 -0.1634 0.6433 0.6734 + 2014TIP3 H222190 0.081 5.854 4.440 -0.1858 -1.0037 -1.1146 + 2015TIP3 OH222191 1.355 2.280 5.393 -0.8176 -0.5317 0.2814 + 2015TIP3 H122192 1.416 2.207 5.398 -2.1641 -1.6438 0.8448 + 2015TIP3 H222193 1.326 2.281 5.302 -1.4871 -1.2838 0.4812 + 2016TIP3 OH222194 5.818 5.481 4.833 0.1121 0.4364 0.0764 + 2016TIP3 H122195 5.745 5.441 4.784 0.0101 0.5647 0.1225 + 2016TIP3 H222196 5.879 5.510 4.765 -0.8106 2.1419 -0.0781 + 2017TIP3 OH222197 4.015 4.123 6.360 0.1064 -0.1709 0.5875 + 2017TIP3 H122198 3.977 4.207 6.384 -0.3857 0.1778 -1.2715 + 2017TIP3 H222199 4.107 4.129 6.388 -0.1655 0.5958 1.3410 + 2018TIP3 OH222200 2.884 1.738 5.538 -0.1340 0.1700 -0.0540 + 2018TIP3 H122201 2.811 1.728 5.476 -0.9685 -0.4281 0.9995 + 2018TIP3 H222202 2.955 1.776 5.485 -0.4475 -1.3430 -1.6341 + 2019TIP3 OH222203 1.011 6.535 5.417 0.8964 -0.3766 -0.1953 + 2019TIP3 H122204 1.009 6.440 5.431 -0.1284 -0.3461 -0.0544 + 2019TIP3 H222205 0.980 6.546 5.327 -1.0274 -0.0802 0.4533 + 2020TIP3 OH222206 2.305 0.998 5.948 -0.0554 0.3717 0.0153 + 2020TIP3 H122207 2.217 1.024 5.975 0.0013 0.0394 0.5393 + 2020TIP3 H222208 2.309 0.904 5.966 -0.0109 0.1315 -1.1622 + 2021TIP3 OH222209 4.752 5.061 5.912 0.0456 0.5022 -0.2704 + 2021TIP3 H122210 4.666 5.045 5.950 -0.2102 0.1417 -0.9995 + 2021TIP3 H222211 4.743 5.145 5.866 -0.7179 -0.7983 -2.6375 + 2022TIP3 OH222212 3.952 0.075 5.556 0.0041 -0.1547 0.1396 + 2022TIP3 H122213 3.897 0.061 5.480 0.2422 0.3748 -0.1343 + 2022TIP3 H222214 4.034 0.109 5.521 0.2225 -0.1806 0.6095 + 2023TIP3 OH222215 3.971 6.414 0.195 -0.4499 -0.1963 -0.2345 + 2023TIP3 H122216 3.938 6.448 0.278 1.0671 -1.6396 1.0479 + 2023TIP3 H222217 4.051 6.367 0.219 1.1542 1.0055 -2.7893 + 2024TIP3 OH222218 1.947 4.352 5.918 0.4060 -0.1639 0.0541 + 2024TIP3 H122219 1.925 4.320 6.006 -0.6920 -1.0939 -0.5385 + 2024TIP3 H222220 2.023 4.410 5.932 0.6262 -0.7689 1.5267 + 2025TIP3 OH222221 0.823 0.854 6.047 -0.3307 0.5841 -0.1081 + 2025TIP3 H122222 0.871 0.839 6.128 -0.1958 2.3711 0.1711 + 2025TIP3 H222223 0.881 0.822 5.978 0.1089 0.2607 0.4089 + 2026TIP3 OH222224 3.254 1.915 0.196 -0.0708 -0.4203 0.0131 + 2026TIP3 H122225 3.235 1.901 0.289 -1.8936 -0.4224 -0.3354 + 2026TIP3 H222226 3.221 2.003 0.178 1.3132 0.0428 -0.3967 + 2027TIP3 OH222227 0.510 6.694 1.181 -0.0517 0.2776 -0.1251 + 2027TIP3 H122228 0.495 6.737 1.265 -0.7898 -0.6390 0.2339 + 2027TIP3 H222229 0.423 6.690 1.141 0.2989 0.7262 -0.9517 + 2028TIP3 OH222230 2.312 3.522 0.679 -0.1909 0.4973 -0.1134 + 2028TIP3 H122231 2.330 3.549 0.769 -1.4424 -1.9783 0.9796 + 2028TIP3 H222232 2.227 3.560 0.658 0.6931 2.1786 -0.7934 + 2029TIP3 OH222233 4.926 1.254 5.151 0.0771 -0.1428 0.3529 + 2029TIP3 H122234 4.900 1.279 5.062 0.7966 -1.3938 -0.2314 + 2029TIP3 H222235 4.919 1.159 5.152 2.7123 -0.3920 0.7623 + 2030TIP3 OH222236 3.069 2.448 0.740 0.2789 -0.2271 -0.3609 + 2030TIP3 H122237 3.010 2.455 0.665 -1.2026 1.6753 0.8673 + 2030TIP3 H222238 3.025 2.387 0.799 -0.3161 0.8790 0.3794 + 2031TIP3 OH222239 0.842 3.784 0.317 -0.5461 -0.3253 0.5512 + 2031TIP3 H122240 0.815 3.863 0.364 -0.5463 -1.1177 1.9261 + 2031TIP3 H222241 0.827 3.805 0.225 -1.3256 0.9763 0.9468 + 2032TIP3 OH222242 6.221 1.785 4.660 -0.2682 0.3295 0.4808 + 2032TIP3 H122243 6.296 1.796 4.601 -0.0901 -2.3385 0.0834 + 2032TIP3 H222244 6.148 1.765 4.602 -0.6101 -0.0730 1.0507 + 2033TIP3 OH222245 5.190 1.457 5.498 0.0015 0.0188 -0.0930 + 2033TIP3 H122246 5.282 1.450 5.473 0.1990 1.4301 0.1301 + 2033TIP3 H222247 5.147 1.386 5.451 0.9278 0.3993 -1.6017 + 2034TIP3 OH222248 1.960 4.354 0.523 -0.0147 0.3171 0.4613 + 2034TIP3 H122249 1.964 4.447 0.546 0.5907 -0.0198 1.8218 + 2034TIP3 H222250 1.948 4.309 0.607 -1.2528 -0.7865 -0.2860 + 2035TIP3 OH222251 1.890 2.676 5.921 0.4138 -0.1746 -1.2051 + 2035TIP3 H122252 1.885 2.737 5.995 -0.2169 -2.2938 0.5873 + 2035TIP3 H222253 1.844 2.721 5.850 -0.6099 1.1593 0.2417 + 2036TIP3 OH222254 0.317 4.791 0.225 -0.2426 0.6378 -0.1397 + 2036TIP3 H122255 0.303 4.886 0.232 2.3858 1.0301 1.2653 + 2036TIP3 H222256 0.301 4.757 0.313 -3.1348 -0.6580 -1.0474 + 2037TIP3 OH222257 2.666 2.674 1.690 -0.0321 0.0415 -0.1623 + 2037TIP3 H122258 2.617 2.713 1.762 0.1884 -0.7265 0.4271 + 2037TIP3 H222259 2.748 2.723 1.688 0.6230 -0.9285 1.1676 + 2038TIP3 OH222260 5.210 5.009 6.185 0.8866 0.0389 -0.3364 + 2038TIP3 H122261 5.200 4.914 6.174 -1.2293 0.3762 -1.9720 + 2038TIP3 H222262 5.137 5.046 6.136 0.9630 2.5087 1.2836 + 2039TIP3 OH222263 5.229 2.340 0.463 0.0130 -0.4567 0.2207 + 2039TIP3 H122264 5.161 2.284 0.501 -1.8116 1.4601 0.0013 + 2039TIP3 H222265 5.246 2.302 0.377 -1.0326 -0.8212 0.1591 + 2040TIP3 OH222266 6.736 6.504 6.089 -0.6509 -0.8131 -0.1420 + 2040TIP3 H122267 6.794 6.431 6.067 -1.8765 -2.5883 2.0533 + 2040TIP3 H222268 6.776 6.544 6.166 -0.1610 0.7168 -1.1374 + 2041TIP3 OH222269 6.585 1.998 0.969 -0.0542 -0.0742 0.0134 + 2041TIP3 H122270 6.568 1.952 1.051 -0.8840 0.6882 0.2879 + 2041TIP3 H222271 6.525 1.959 0.906 0.0555 -0.1524 -0.0421 + 2042TIP3 OH222272 6.057 0.065 1.345 -0.2701 0.0036 0.1456 + 2042TIP3 H122273 6.094 0.128 1.407 1.7224 1.3642 -2.2413 + 2042TIP3 H222274 5.963 0.083 1.347 -0.0242 1.3896 1.2750 + 2043TIP3 OH222275 3.221 0.297 0.613 -0.4107 0.1454 0.7541 + 2043TIP3 H122276 3.148 0.234 0.609 0.0329 -0.3155 -0.8517 + 2043TIP3 H222277 3.283 0.257 0.675 0.0098 -1.2021 -0.4737 + 2044TIP3 OH222278 4.170 6.000 4.897 -0.2879 0.2577 -0.1073 + 2044TIP3 H122279 4.197 5.929 4.837 -1.0902 1.8848 -2.5553 + 2044TIP3 H222280 4.184 5.964 4.984 -0.0337 -2.6762 -1.2355 + 2045TIP3 OH222281 2.905 5.003 0.259 -0.4607 -0.7938 0.0803 + 2045TIP3 H122282 2.822 5.047 0.276 1.0836 2.5098 -0.1463 + 2045TIP3 H222283 2.936 4.976 0.346 0.1969 1.9685 0.7849 + 2046TIP3 OH222284 0.609 3.851 5.327 0.3632 0.1799 -0.2800 + 2046TIP3 H122285 0.704 3.838 5.325 0.5033 1.1569 -0.8777 + 2046TIP3 H222286 0.579 3.821 5.241 0.2745 0.8276 -0.4801 + 2047TIP3 OH222287 2.602 4.201 0.469 -0.4129 -0.1167 0.0138 + 2047TIP3 H122288 2.526 4.243 0.430 -0.9106 -1.2706 -0.3281 + 2047TIP3 H222289 2.576 4.185 0.560 -0.4571 -0.2024 -0.0131 + 2048TIP3 OH222290 2.386 1.270 6.117 -0.3667 0.2019 0.1157 + 2048TIP3 H122291 2.466 1.237 6.159 0.2428 1.7823 0.2641 + 2048TIP3 H222292 2.414 1.297 6.029 -1.1275 -0.8605 -0.4666 + 2049TIP3 OH222293 4.758 1.139 1.721 -0.7560 0.3059 0.1987 + 2049TIP3 H122294 4.731 1.186 1.642 -0.4198 0.1527 -0.0107 + 2049TIP3 H222295 4.708 1.057 1.718 -0.6826 0.2653 0.1059 + 2050TIP3 OH222296 5.214 6.150 0.523 0.0591 -0.4016 0.1958 + 2050TIP3 H122297 5.206 6.229 0.576 0.3197 0.3119 -0.8110 + 2050TIP3 H222298 5.231 6.080 0.587 -3.6336 -0.3143 1.4628 + 2051TIP3 OH222299 1.205 5.667 5.304 0.3349 -0.7694 0.2951 + 2051TIP3 H122300 1.199 5.749 5.254 1.0429 -1.6366 -1.2648 + 2051TIP3 H222301 1.268 5.686 5.374 1.6729 -0.3909 -0.9610 + 2052TIP3 OH222302 4.002 6.032 5.599 -0.1775 -0.6459 -0.1159 + 2052TIP3 H122303 4.052 6.011 5.520 -1.9977 -1.3401 -1.1310 + 2052TIP3 H222304 3.988 5.948 5.641 -0.4958 -0.4534 0.1625 + 2053TIP3 OH222305 4.347 2.106 5.512 0.0286 0.2218 0.5400 + 2053TIP3 H122306 4.383 2.061 5.435 -1.7262 -0.2577 -0.0435 + 2053TIP3 H222307 4.407 2.180 5.526 1.5123 -0.8119 -0.0429 + 2054TIP3 OH222308 5.563 6.556 0.044 -0.0671 -0.1976 0.4222 + 2054TIP3 H122309 5.608 6.472 0.035 0.4504 0.1632 -0.6031 + 2054TIP3 H222310 5.573 6.580 0.136 2.0924 -0.0058 0.1714 + 2055TIP3 OH222311 3.120 2.135 5.347 0.7415 0.2668 0.4028 + 2055TIP3 H122312 3.203 2.180 5.364 0.8485 -0.1176 0.9272 + 2055TIP3 H222313 3.117 2.126 5.252 0.3148 2.1159 0.1970 + 2056TIP3 OH222314 2.120 2.418 0.031 -0.1129 -0.1338 -1.1456 + 2056TIP3 H122315 2.033 2.447 0.002 -0.5881 -1.3572 -1.0142 + 2056TIP3 H222316 2.178 2.440 6.370 -0.8350 -0.8109 -1.9532 + 2057TIP3 OH222317 2.791 5.763 0.133 -0.0636 -0.1545 -0.0421 + 2057TIP3 H122318 2.784 5.800 0.221 1.4477 -0.4367 0.2260 + 2057TIP3 H222319 2.708 5.784 0.091 -0.6340 0.3742 1.3038 + 2058TIP3 OH222320 3.896 0.133 0.277 -0.3560 0.5384 -0.0363 + 2058TIP3 H122321 3.955 0.127 0.202 0.1199 -1.3115 0.4321 + 2058TIP3 H222322 3.953 0.125 0.353 -0.9666 1.1901 0.5037 + 2059TIP3 OH222323 0.167 2.175 1.171 -0.7834 -0.2570 -0.6209 + 2059TIP3 H122324 0.170 2.145 1.262 -2.8018 1.0686 -0.0618 + 2059TIP3 H222325 0.130 2.101 1.123 -0.6869 -0.5949 -0.1864 + 2060TIP3 OH222326 1.283 0.659 6.089 -0.0366 0.2607 0.2475 + 2060TIP3 H122327 1.333 0.578 6.092 1.0255 0.9120 1.2887 + 2060TIP3 H222328 1.346 0.727 6.114 -1.1268 1.2808 0.3339 + 2061TIP3 OH222329 5.166 1.059 1.081 -0.2744 -0.3782 0.0464 + 2061TIP3 H122330 5.123 0.996 1.139 -1.9213 -0.5425 -1.2747 + 2061TIP3 H222331 5.121 1.142 1.099 -0.4548 -0.3278 -0.6332 + 2062TIP3 OH222332 2.695 1.276 1.099 0.4463 0.0386 0.0075 + 2062TIP3 H122333 2.658 1.203 1.149 -0.3979 1.1816 1.1427 + 2062TIP3 H222334 2.699 1.348 1.163 -0.3317 1.4579 -1.4733 + 2063TIP3 OH222335 5.431 1.588 1.677 0.0200 0.7529 -0.3367 + 2063TIP3 H122336 5.493 1.660 1.671 0.4630 0.5260 1.1181 + 2063TIP3 H222337 5.360 1.621 1.732 0.9061 -0.3277 1.5626 + 2064TIP3 OH222338 4.758 1.997 1.488 0.1080 0.7329 -0.2717 + 2064TIP3 H122339 4.852 1.993 1.469 0.1370 1.6094 -0.3332 + 2064TIP3 H222340 4.753 2.021 1.581 -0.0549 -1.5092 0.3590 + 2065TIP3 OH222341 2.614 6.036 5.583 0.0747 0.0268 -0.2282 + 2065TIP3 H122342 2.570 6.117 5.611 -0.1087 0.3093 -1.2741 + 2065TIP3 H222343 2.677 6.066 5.518 1.1070 -0.5038 0.5199 + 2066TIP3 OH222344 1.457 6.409 6.241 -0.0517 0.8265 0.0524 + 2066TIP3 H122345 1.540 6.364 6.225 -0.3601 -0.0410 0.7962 + 2066TIP3 H222346 1.440 6.394 6.334 -1.5549 0.1191 -0.3107 + 2067TIP3 OH222347 2.674 1.443 0.464 -0.4172 0.0954 -0.8933 + 2067TIP3 H122348 2.749 1.384 0.475 -0.3062 0.3052 -0.5046 + 2067TIP3 H222349 2.636 1.450 0.551 -1.7998 -1.1844 -1.3272 + 2068TIP3 OH222350 0.314 3.153 1.344 0.2887 -0.3409 -0.1440 + 2068TIP3 H122351 0.301 3.238 1.387 0.3312 -0.1411 -0.5251 + 2068TIP3 H222352 0.250 3.095 1.387 0.2207 -0.1063 0.0776 + 2069TIP3 OH222353 3.994 4.506 4.606 -0.3679 -0.2948 0.4977 + 2069TIP3 H122354 3.907 4.499 4.648 -0.6639 -0.5497 -0.1485 + 2069TIP3 H222355 4.052 4.458 4.666 -0.3754 1.1423 1.7136 + 2070TIP3 OH222356 3.859 6.563 0.379 0.1264 0.3430 -0.6385 + 2070TIP3 H122357 3.795 6.632 0.399 -1.7611 -1.0300 -1.5425 + 2070TIP3 H222358 3.857 6.505 0.455 0.9426 0.7446 -0.3087 + 2071TIP3 OH222359 5.750 5.904 6.362 -0.3494 -0.4043 -0.3363 + 2071TIP3 H122360 5.766 5.817 6.326 -1.0187 -1.2583 1.3312 + 2071TIP3 H222361 5.695 5.889 0.026 -0.1396 1.4549 0.2364 + 2072TIP3 OH222362 4.878 4.640 5.918 -0.2841 0.5384 0.2405 + 2072TIP3 H122363 4.870 4.705 5.847 -0.4915 0.3468 0.0877 + 2072TIP3 H222364 4.970 4.616 5.918 -0.4134 0.0090 -0.4417 + 2073TIP3 OH222365 6.238 2.089 0.989 -0.1876 -1.2614 -0.3408 + 2073TIP3 H122366 6.270 2.002 0.968 0.1016 -1.6224 1.4341 + 2073TIP3 H222367 6.291 2.117 1.064 -0.2303 0.4738 -0.9035 + 2074TIP3 OH222368 5.001 2.346 5.572 -0.4646 1.0099 0.8462 + 2074TIP3 H122369 5.090 2.379 5.579 0.9689 -2.5793 1.5154 + 2074TIP3 H222370 4.986 2.337 5.478 -0.1490 1.6722 0.7302 + 2075TIP3 OH222371 2.330 1.140 0.409 -0.1166 -0.0940 0.1446 + 2075TIP3 H122372 2.418 1.127 0.374 -0.1521 1.7396 -0.7501 + 2075TIP3 H222373 2.341 1.138 0.504 0.8282 -0.2636 0.0391 + 2076TIP3 OH222374 2.080 3.868 5.511 -0.1136 -0.6962 0.1979 + 2076TIP3 H122375 2.020 3.805 5.471 -0.9900 0.6559 -0.7131 + 2076TIP3 H222376 2.083 3.844 5.603 -1.7072 -1.0775 0.1682 + 2077TIP3 OH222377 4.989 1.279 1.807 -1.0376 -0.1699 -0.3995 + 2077TIP3 H122378 4.906 1.233 1.817 0.0997 -2.1314 0.5772 + 2077TIP3 H222379 5.055 1.215 1.832 0.6499 2.1252 1.5692 + 2078TIP3 OH222380 2.777 5.342 5.200 0.3544 -0.0597 -0.5325 + 2078TIP3 H122381 2.704 5.402 5.211 0.9342 0.5565 -0.0229 + 2078TIP3 H222382 2.795 5.344 5.106 -0.8273 -0.8843 -0.8037 + 2079TIP3 OH222383 4.800 0.845 5.647 -0.0886 -0.2964 0.0273 + 2079TIP3 H122384 4.801 0.876 5.557 -1.1125 -3.0371 -1.0614 + 2079TIP3 H222385 4.717 0.876 5.683 -0.3177 -0.3525 -0.4531 + 2080TIP3 OH222386 3.995 4.637 4.964 0.1723 -0.1403 0.4013 + 2080TIP3 H122387 3.950 4.571 4.911 -0.6545 0.6662 0.0770 + 2080TIP3 H222388 3.935 4.711 4.968 0.9238 0.4663 1.0744 + 2081TIP3 OH222389 2.037 5.179 5.713 0.5869 -0.4797 -0.1313 + 2081TIP3 H122390 2.077 5.128 5.642 0.7047 0.3842 -0.6987 + 2081TIP3 H222391 2.063 5.133 5.793 0.7601 -1.2592 -0.6185 + 2082TIP3 OH222392 4.923 5.716 0.740 0.1779 -0.3378 -0.2066 + 2082TIP3 H122393 4.830 5.733 0.753 -0.2482 -2.1066 -0.5618 + 2082TIP3 H222394 4.947 5.655 0.810 1.0563 0.0355 -0.1641 + 2083TIP3 OH222395 4.545 5.689 5.478 -0.4832 -0.7964 -0.0008 + 2083TIP3 H122396 4.455 5.662 5.495 -0.5423 -0.8379 -0.3740 + 2083TIP3 H222397 4.574 5.727 5.561 -0.9215 -0.5692 0.0543 + 2084TIP3 OH222398 0.337 4.781 0.745 -0.2437 0.0315 0.5983 + 2084TIP3 H122399 0.343 4.767 0.840 0.1496 -0.5444 0.4993 + 2084TIP3 H222400 0.402 4.849 0.726 -1.1090 0.9515 0.8893 + 2085TIP3 OH222401 4.154 2.967 0.407 -0.2053 0.1922 0.7480 + 2085TIP3 H122402 4.222 3.034 0.405 -1.2196 1.2642 1.3208 + 2085TIP3 H222403 4.072 3.015 0.396 -0.9577 -0.9586 1.1169 + 2086TIP3 OH222404 4.775 2.206 4.601 -0.1910 0.4987 0.4385 + 2086TIP3 H122405 4.865 2.204 4.567 0.2474 -2.0220 1.4886 + 2086TIP3 H222406 4.784 2.242 4.689 -0.0317 -0.5321 0.8622 + 2087TIP3 OH222407 2.144 5.151 0.537 0.6650 -0.6958 0.0163 + 2087TIP3 H122408 2.199 5.167 0.460 1.7750 1.1104 1.0921 + 2087TIP3 H222409 2.203 5.165 0.611 -0.8072 -0.6073 1.2187 + 2088TIP3 OH222410 2.158 2.940 4.874 0.9096 -0.1858 -1.3852 + 2088TIP3 H122411 2.205 2.996 4.936 1.7870 -0.5777 -1.6869 + 2088TIP3 H222412 2.074 2.984 4.862 0.3113 -0.5949 0.8178 + 2089TIP3 OH222413 0.735 4.179 6.034 -0.4077 0.0757 -0.5110 + 2089TIP3 H122414 0.663 4.117 6.023 0.3124 -0.7382 -0.7595 + 2089TIP3 H222415 0.695 4.255 6.076 -0.8680 -1.5314 2.2197 + 2090TIP3 OH222416 6.592 3.560 5.489 -0.2740 -0.0666 0.1011 + 2090TIP3 H122417 6.574 3.651 5.514 -1.9414 0.2643 -2.0088 + 2090TIP3 H222418 6.645 3.567 5.409 0.7770 -0.9921 0.6911 + 2091TIP3 OH222419 6.462 1.008 5.651 -0.6593 0.4598 -0.0760 + 2091TIP3 H122420 6.489 1.020 5.560 1.1379 0.5178 0.4246 + 2091TIP3 H222421 6.379 0.961 5.646 -0.6751 0.6275 -1.7409 + 2092TIP3 OH222422 2.014 4.010 5.265 0.4541 -0.8602 0.0134 + 2092TIP3 H122423 2.042 4.000 5.356 -1.9183 -2.8242 0.6511 + 2092TIP3 H222424 2.020 3.922 5.228 -1.0327 -0.6166 -0.9070 + 2093TIP3 OH222425 3.560 6.500 0.096 -0.1120 -0.0831 -0.1263 + 2093TIP3 H122426 3.627 6.446 0.054 1.2101 -0.6070 2.4584 + 2093TIP3 H222427 3.606 6.581 0.120 -1.1567 0.7328 -0.7575 + 2094TIP3 OH222428 6.828 0.950 6.305 0.3086 -0.0565 0.2726 + 2094TIP3 H122429 6.843 0.989 6.219 0.6892 -1.3821 -0.2999 + 2094TIP3 H222430 6.895 0.989 6.361 1.2026 -0.4614 -0.4803 + 2095TIP3 OH222431 2.324 4.089 4.835 0.8495 0.1971 0.0933 + 2095TIP3 H122432 2.337 3.996 4.819 -1.6545 -0.1263 -0.5631 + 2095TIP3 H222433 2.268 4.092 4.912 0.1864 1.0937 -0.4044 + 2096TIP3 OH222434 3.075 4.708 0.364 -0.0784 0.1523 -0.1612 + 2096TIP3 H122435 3.152 4.653 0.375 -0.9278 -1.1437 -0.5369 + 2096TIP3 H222436 3.078 4.768 0.439 1.2185 0.0626 -0.1156 + 2097TIP3 OH222437 6.345 5.035 6.039 -0.2020 -0.6824 -0.2532 + 2097TIP3 H122438 6.291 4.983 5.980 -1.7354 0.4747 0.0522 + 2097TIP3 H222439 6.319 5.126 6.021 3.8782 0.2976 -2.3073 + 2098TIP3 OH222440 2.652 5.508 5.831 0.6253 0.4081 -0.5603 + 2098TIP3 H122441 2.616 5.596 5.816 2.5700 1.2377 -0.6820 + 2098TIP3 H222442 2.671 5.506 5.925 -0.5846 -0.3951 -0.3064 + 2099TIP3 OH222443 6.415 4.374 5.127 -0.0508 0.2025 0.1976 + 2099TIP3 H122444 6.420 4.410 5.038 2.6445 -1.4657 -0.4302 + 2099TIP3 H222445 6.372 4.289 5.116 -1.6690 0.8883 0.8857 + 2100TIP3 OH222446 5.394 3.465 1.495 -0.7141 0.2517 -0.7701 + 2100TIP3 H122447 5.320 3.404 1.498 -0.9009 0.4661 -0.9569 + 2100TIP3 H222448 5.468 3.415 1.529 -1.4354 0.7522 1.7237 + 2101TIP3 OH222449 0.519 5.156 5.589 0.3982 0.6250 -0.0640 + 2101TIP3 H122450 0.563 5.234 5.624 1.3108 0.2371 -0.3158 + 2101TIP3 H222451 0.581 5.122 5.524 -0.2924 0.0689 -0.4312 + 2102TIP3 OH222452 6.061 3.382 4.490 -0.2730 -0.4130 -0.1563 + 2102TIP3 H122453 6.153 3.368 4.469 -0.0484 0.6387 0.0433 + 2102TIP3 H222454 6.028 3.296 4.516 0.2068 -1.1444 -1.8557 + 2103TIP3 OH222455 3.464 6.493 5.315 -0.0152 0.4009 -0.4028 + 2103TIP3 H122456 3.425 6.409 5.290 -1.8282 0.8174 0.8084 + 2103TIP3 H222457 3.539 6.503 5.256 -2.1291 -0.1395 -3.4642 + 2104TIP3 OH222458 6.197 4.358 0.860 0.2207 0.2811 -0.5213 + 2104TIP3 H122459 6.150 4.439 0.878 -1.2584 -0.3267 -1.5486 + 2104TIP3 H222460 6.213 4.320 0.947 -0.6774 0.7910 -0.1247 + 2105TIP3 OH222461 6.244 0.950 0.205 -0.1901 -0.0439 -0.5385 + 2105TIP3 H122462 6.241 0.895 0.283 1.1260 -0.0606 -0.4857 + 2105TIP3 H222463 6.257 1.039 0.239 -1.8233 0.2767 -0.6487 + 2106TIP3 OH222464 2.740 1.351 6.225 0.6312 0.0407 -0.6893 + 2106TIP3 H122465 2.830 1.322 6.235 0.3334 -0.6825 0.0065 + 2106TIP3 H222466 2.691 1.271 6.203 -0.3410 -0.2257 2.0538 + 2107TIP3 OH222467 0.624 5.381 5.684 -0.3981 0.6062 -0.0807 + 2107TIP3 H122468 0.712 5.414 5.664 -0.7454 1.4264 -0.3045 + 2107TIP3 H222469 0.606 5.412 5.773 0.2481 -1.1229 0.6907 + 2108TIP3 OH222470 6.290 1.866 0.587 -0.0496 -0.3535 -0.4589 + 2108TIP3 H122471 6.284 1.771 0.595 0.7611 -0.6125 -2.4176 + 2108TIP3 H222472 6.368 1.890 0.637 0.6516 -0.9296 -1.2623 + 2109TIP3 OH222473 2.502 5.150 5.683 -0.5805 -0.8598 -0.3254 + 2109TIP3 H122474 2.559 5.074 5.674 0.0943 -0.2113 -1.9204 + 2109TIP3 H222475 2.440 5.142 5.611 -0.5688 0.0384 -0.4500 + 2110TIP3 OH222476 6.417 3.227 5.231 -0.2941 -0.3093 0.6113 + 2110TIP3 H122477 6.440 3.139 5.260 -0.9535 0.0222 2.2482 + 2110TIP3 H222478 6.457 3.235 5.144 -0.4553 -2.3057 0.3120 + 2111TIP3 OH222479 4.977 3.042 1.024 0.1177 0.0462 0.3194 + 2111TIP3 H122480 4.998 2.983 1.096 -1.3355 -0.9887 -0.0474 + 2111TIP3 H222481 4.970 3.129 1.064 -1.3765 -0.6155 1.5928 + 2112TIP3 OH222482 0.752 3.449 6.016 -0.1192 0.0461 0.0491 + 2112TIP3 H122483 0.781 3.453 6.107 -0.2272 0.2209 0.0774 + 2112TIP3 H222484 0.656 3.447 6.022 -0.1560 1.1105 -0.0926 + 2113TIP3 OH222485 0.459 4.207 6.189 0.1671 0.4109 0.0036 + 2113TIP3 H122486 0.376 4.227 6.145 0.5975 0.2190 -0.9259 + 2113TIP3 H222487 0.519 4.275 6.159 0.5266 0.1526 0.1221 + 2114TIP3 OH222488 4.699 2.617 5.269 0.2854 -0.2263 0.4657 + 2114TIP3 H122489 4.694 2.578 5.182 -1.0541 1.2526 -0.1686 + 2114TIP3 H222490 4.610 2.611 5.303 0.0459 2.0099 0.3953 + 2115TIP3 OH222491 6.091 5.573 5.949 -0.1885 -0.3227 0.0215 + 2115TIP3 H122492 6.121 5.602 5.863 -0.6749 -0.4364 -0.1899 + 2115TIP3 H222493 6.062 5.483 5.935 -0.3400 -0.3154 0.2909 + 2116TIP3 OH222494 1.292 2.038 1.295 -0.1296 0.1173 0.0671 + 2116TIP3 H122495 1.316 1.946 1.297 2.1817 0.6650 0.1765 + 2116TIP3 H222496 1.353 2.081 1.355 -0.4093 1.8618 -0.8216 + 2117TIP3 OH222497 4.301 6.347 6.170 -0.4532 -0.0213 0.0906 + 2117TIP3 H122498 4.282 6.414 6.236 0.2915 0.3347 -0.0370 + 2117TIP3 H222499 4.358 6.284 6.215 -0.4734 -0.1260 -0.0273 + 2118TIP3 OH222500 2.977 4.790 4.420 0.0613 -0.4837 0.1991 + 2118TIP3 H122501 3.011 4.877 4.398 0.6508 -0.9442 -0.7553 + 2118TIP3 H222502 2.924 4.804 4.499 1.2562 0.5139 0.8566 + 2119TIP3 OH222503 3.883 4.609 0.599 -0.1383 0.2246 0.0682 + 2119TIP3 H122504 3.789 4.619 0.614 -0.5629 -0.1094 -2.1513 + 2119TIP3 H222505 3.914 4.559 0.675 -1.8112 -0.0169 0.6279 + 2120TIP3 OH222506 1.480 0.210 6.062 -0.2125 -0.2669 0.1022 + 2120TIP3 H122507 1.458 0.127 6.104 0.6068 -0.4861 0.0995 + 2120TIP3 H222508 1.525 0.185 5.981 1.7095 0.1782 0.9938 + 2121TIP3 OH222509 4.419 4.149 0.896 -0.2769 0.2671 -0.1651 + 2121TIP3 H122510 4.457 4.237 0.897 -0.1193 0.2992 -2.6721 + 2121TIP3 H222511 4.382 4.138 0.983 -0.3904 2.8500 0.1980 + 2122TIP3 OH222512 5.664 4.793 4.873 -0.3503 0.2745 -0.4966 + 2122TIP3 H122513 5.729 4.849 4.830 -0.6787 0.0466 -1.2990 + 2122TIP3 H222514 5.612 4.756 4.801 0.4941 -1.8795 -0.0590 + 2123TIP3 OH222515 2.560 5.892 0.025 0.3804 -0.2193 0.5476 + 2123TIP3 H122516 2.483 5.945 0.047 0.6003 -0.1540 1.1639 + 2123TIP3 H222517 2.617 5.951 6.389 -0.8507 -0.8168 -1.7978 + 2124TIP3 OH222518 4.291 0.506 0.011 0.7968 -0.1772 -0.1250 + 2124TIP3 H122519 4.266 0.479 6.335 1.4201 -0.0810 -0.3352 + 2124TIP3 H222520 4.335 0.591 6.411 0.9563 -0.2013 0.2633 + 2125TIP3 OH222521 0.193 6.200 0.851 0.2416 -0.2735 -0.1284 + 2125TIP3 H122522 0.212 6.162 0.937 0.4183 -0.8668 -0.4180 + 2125TIP3 H222523 0.275 6.242 0.825 -0.1327 0.8539 0.4547 + 2126TIP3 OH222524 2.442 5.717 4.489 0.2750 0.1095 -0.2300 + 2126TIP3 H122525 2.450 5.745 4.397 -1.5624 0.1524 -0.4089 + 2126TIP3 H222526 2.383 5.780 4.528 1.8660 0.7175 1.3120 + 2127TIP3 OH222527 6.217 0.207 5.803 0.4137 0.1410 -0.3217 + 2127TIP3 H122528 6.187 0.217 5.712 1.4062 -1.0518 -0.8101 + 2127TIP3 H222529 6.204 0.114 5.822 -1.8675 0.7463 1.5695 + 2128TIP3 OH222530 5.580 2.235 0.479 -0.5695 0.4902 -0.0333 + 2128TIP3 H122531 5.539 2.199 0.558 -0.7247 1.5889 0.4113 + 2128TIP3 H222532 5.564 2.329 0.485 3.2435 1.2382 0.9314 + 2129TIP3 OH222533 6.066 1.837 0.313 -0.3257 -0.0941 -0.0178 + 2129TIP3 H122534 5.990 1.780 0.299 0.5083 -1.0070 -0.9853 + 2129TIP3 H222535 6.136 1.777 0.339 0.6802 0.4083 -1.4623 + 2130TIP3 OH222536 3.993 1.472 5.824 0.0833 -0.5088 -0.6421 + 2130TIP3 H122537 4.016 1.379 5.825 -1.8435 -1.0385 -0.4176 + 2130TIP3 H222538 3.920 1.478 5.763 -0.8222 0.5653 0.4865 + 2131TIP3 OH222539 6.067 4.612 0.096 -0.3441 -0.4090 0.1079 + 2131TIP3 H122540 5.998 4.653 0.043 -0.0531 1.2724 0.9612 + 2131TIP3 H222541 6.026 4.533 0.132 -0.6764 -1.3780 -2.2103 + 2132TIP3 OH222542 3.950 0.457 6.379 -0.7276 -0.1529 -0.4570 + 2132TIP3 H122543 3.898 0.377 6.378 0.6968 -1.1176 -0.1023 + 2132TIP3 H222544 3.998 0.456 6.296 1.1027 -0.9513 0.5480 + 2133TIP3 OH222545 1.974 4.911 4.652 0.4418 0.6357 -0.4090 + 2133TIP3 H122546 2.019 4.843 4.703 0.1193 0.2904 -0.5767 + 2133TIP3 H222547 1.882 4.897 4.672 0.3711 0.9860 -0.4988 + 2134TIP3 OH222548 3.377 3.598 5.493 0.1166 -0.2432 -0.5583 + 2134TIP3 H122549 3.387 3.595 5.398 1.1452 0.9223 -0.5091 + 2134TIP3 H222550 3.462 3.627 5.526 -0.0224 -1.2318 0.7799 + 2135TIP3 OH222551 2.765 3.856 6.161 0.3913 -0.3494 -0.3020 + 2135TIP3 H122552 2.760 3.772 6.207 1.2219 -0.0634 0.3310 + 2135TIP3 H222553 2.710 3.914 6.212 2.1869 0.2628 1.0371 + 2136TIP3 OH222554 4.618 6.131 4.922 -0.1380 0.6027 0.5247 + 2136TIP3 H122555 4.548 6.190 4.949 0.7998 3.1136 -2.0319 + 2136TIP3 H222556 4.593 6.103 4.834 1.2046 0.1423 0.2654 + 2137TIP3 OH222557 6.579 4.261 6.082 -0.3732 -0.4659 -0.0076 + 2137TIP3 H122558 6.633 4.183 6.084 -0.7682 -0.7514 1.9914 + 2137TIP3 H222559 6.641 4.333 6.071 0.0139 -1.0084 -1.6003 + 2138TIP3 OH222560 4.585 2.228 1.443 -0.2247 -0.1248 -0.1990 + 2138TIP3 H122561 4.560 2.298 1.504 -2.2604 -0.5259 -0.5107 + 2138TIP3 H222562 4.582 2.148 1.495 -0.0292 -0.2452 -0.3704 + 2139TIP3 OH222563 3.772 3.740 6.112 0.4926 -0.2037 -0.5774 + 2139TIP3 H122564 3.692 3.737 6.059 -0.0878 -0.6445 0.2823 + 2139TIP3 H222565 3.786 3.834 6.129 -0.5403 -0.1751 0.2486 + 2140TIP3 OH222566 2.273 5.946 0.851 0.4767 0.1744 -0.2271 + 2140TIP3 H122567 2.334 6.019 0.841 -0.5498 1.0969 -0.0315 + 2140TIP3 H222568 2.206 5.980 0.910 0.8307 -1.4977 1.2151 + 2141TIP3 OH222569 0.074 4.522 0.959 0.3019 -0.3358 -0.1923 + 2141TIP3 H122570 0.021 4.541 1.036 0.9189 0.4511 0.0601 + 2141TIP3 H222571 0.158 4.565 0.976 0.1318 0.7189 -1.7107 + 2142TIP3 OH222572 2.563 2.246 6.227 0.5204 0.0574 -0.1053 + 2142TIP3 H122573 2.494 2.234 6.293 -0.3007 -1.5588 -1.2074 + 2142TIP3 H222574 2.614 2.321 6.259 -0.6132 0.1079 1.6985 + 2143TIP3 OH222575 5.818 1.248 5.284 0.2742 0.5958 -0.5671 + 2143TIP3 H122576 5.855 1.229 5.198 0.4415 -3.2190 0.1779 + 2143TIP3 H222577 5.734 1.289 5.266 0.8419 1.0416 -2.4641 + 2144TIP3 OH222578 3.465 5.417 0.015 0.1969 0.7171 0.0166 + 2144TIP3 H122579 3.531 5.411 0.084 0.2338 2.6975 0.2039 + 2144TIP3 H222580 3.505 5.373 6.352 -0.0351 -1.9046 1.3092 + 2145TIP3 OH222581 6.212 5.280 1.010 0.0421 -0.1364 -0.4105 + 2145TIP3 H122582 6.280 5.215 0.993 -0.0607 -0.1711 -0.6814 + 2145TIP3 H222583 6.228 5.307 1.101 1.4491 1.0502 -0.9603 + 2146TIP3 OH222584 4.558 0.976 0.701 0.3405 -0.1680 0.2896 + 2146TIP3 H122585 4.501 1.023 0.762 -0.2665 -0.2268 -0.2300 + 2146TIP3 H222586 4.512 0.894 0.684 0.1382 0.1688 -0.8341 + 2147TIP3 OH222587 5.530 6.383 0.392 0.1750 0.3215 0.0337 + 2147TIP3 H122588 5.468 6.448 0.360 -2.2867 -1.2836 1.2364 + 2147TIP3 H222589 5.517 6.382 0.487 1.8977 -0.2508 0.3028 + 2148TIP3 OH222590 2.462 1.900 5.701 0.2921 -0.4203 -0.2002 + 2148TIP3 H122591 2.454 1.875 5.609 1.0743 -1.1186 -0.0907 + 2148TIP3 H222592 2.539 1.853 5.732 0.9987 1.0707 0.4025 + 2149TIP3 OH222593 5.403 3.353 0.151 -0.2370 -0.3969 -0.0861 + 2149TIP3 H122594 5.495 3.364 0.178 -1.1160 2.9921 2.1840 + 2149TIP3 H222595 5.375 3.272 0.195 1.2524 -0.6520 0.4548 + 2150TIP3 OH222596 2.888 2.822 1.698 0.0765 0.0873 -0.7762 + 2150TIP3 H122597 2.875 2.905 1.651 1.1157 2.4564 2.7665 + 2150TIP3 H222598 2.971 2.833 1.743 -0.1060 -2.6580 0.3905 + 2151TIP3 OH222599 6.352 3.805 1.431 -0.1966 -0.0514 -0.4139 + 2151TIP3 H122600 6.386 3.717 1.449 -5.5375 -2.2917 0.9573 + 2151TIP3 H222601 6.355 3.849 1.516 -1.2377 -0.5792 -0.0779 + 2152TIP3 OH222602 6.587 3.891 1.289 0.0573 -0.0066 -0.7457 + 2152TIP3 H122603 6.517 3.956 1.282 -0.8243 -0.7539 0.5886 + 2152TIP3 H222604 6.546 3.817 1.333 1.1472 -1.3107 -1.8321 + 2153TIP3 OH222605 4.833 2.678 0.123 -0.6957 -0.0981 0.4560 + 2153TIP3 H122606 4.863 2.699 0.212 -2.1604 1.9434 0.5520 + 2153TIP3 H222607 4.874 2.594 0.103 -0.2455 -0.5927 3.0328 + 2154TIP3 OH222608 1.547 1.394 1.767 -0.4832 0.3850 0.4778 + 2154TIP3 H122609 1.460 1.383 1.806 -0.5415 -0.5417 0.1137 + 2154TIP3 H222610 1.598 1.320 1.801 -0.7687 -0.9629 -1.7743 + 2155TIP3 OH222611 3.308 2.604 0.486 0.4818 -0.0978 -1.0907 + 2155TIP3 H122612 3.333 2.560 0.405 -1.4434 1.0679 -2.3821 + 2155TIP3 H222613 3.216 2.582 0.497 0.9087 -1.0309 1.3715 + 2156TIP3 OH222614 0.435 2.963 1.135 0.5903 -0.6390 0.3009 + 2156TIP3 H122615 0.402 3.045 1.173 -0.4726 -0.6153 -0.6421 + 2156TIP3 H222616 0.414 2.897 1.201 -0.8078 -0.5222 0.0148 + 2157TIP3 OH222617 2.822 5.367 1.042 -0.3615 0.0433 -0.1847 + 2157TIP3 H122618 2.760 5.400 1.108 -1.9217 0.7720 -1.9282 + 2157TIP3 H222619 2.833 5.440 0.981 0.5503 -0.8279 -1.0965 + 2158TIP3 OH222620 2.602 2.995 0.299 0.3551 0.1819 -0.0838 + 2158TIP3 H122621 2.555 3.050 0.362 -0.1725 -0.8498 0.4723 + 2158TIP3 H222622 2.557 3.009 0.216 0.9709 1.4600 -0.2142 + 2159TIP3 OH222623 6.406 2.285 0.670 -0.2480 -0.1368 0.1920 + 2159TIP3 H122624 6.470 2.257 0.604 -1.3527 0.7533 -1.3450 + 2159TIP3 H222625 6.446 2.263 0.754 1.5984 -0.5581 -0.7437 + 2160TIP3 OH222626 4.847 4.454 0.056 0.3078 0.0853 -0.6732 + 2160TIP3 H122627 4.827 4.523 0.119 1.0951 -0.8599 0.6531 + 2160TIP3 H222628 4.812 4.487 6.385 -3.1851 0.2337 0.6943 + 2161TIP3 OH222629 0.884 4.796 5.807 -0.8445 -0.2150 -0.1473 + 2161TIP3 H122630 0.846 4.792 5.719 -0.1695 0.3108 -0.4691 + 2161TIP3 H222631 0.930 4.712 5.817 -0.8563 -0.2443 -0.3270 + 2162TIP3 OH222632 0.528 6.621 4.840 -0.1286 -0.1008 0.4873 + 2162TIP3 H122633 0.595 6.608 4.907 -0.1355 -0.2198 0.4724 + 2162TIP3 H222634 0.463 6.679 4.880 -0.4496 -0.6730 0.8063 + 2163TIP3 OH222635 2.421 1.046 0.079 -0.5451 -0.0670 0.1095 + 2163TIP3 H122636 2.480 1.080 0.146 -1.3432 1.6160 0.0039 + 2163TIP3 H222637 2.360 1.118 0.062 -1.7431 -1.2527 -0.8102 + 2164TIP3 OH222638 4.896 6.401 0.241 0.1107 -0.8633 -0.1314 + 2164TIP3 H122639 4.807 6.369 0.230 -0.4882 0.1512 1.4554 + 2164TIP3 H222640 4.925 6.364 0.324 -0.6575 2.6026 1.8671 + 2165TIP3 OH222641 1.592 1.402 5.257 -0.2087 -0.1068 -0.3992 + 2165TIP3 H122642 1.588 1.307 5.245 0.9927 -0.1501 -0.5839 + 2165TIP3 H222643 1.665 1.430 5.201 0.8313 0.6480 1.2694 + 2166TIP3 OH222644 5.218 1.814 6.324 -0.2761 0.4891 0.6323 + 2166TIP3 H122645 5.301 1.814 6.371 0.5802 1.8907 -0.7653 + 2166TIP3 H222646 5.157 1.771 6.383 0.9223 1.3951 2.6537 + 2167TIP3 OH222647 4.064 3.961 5.403 -0.1679 -0.2921 -0.2733 + 2167TIP3 H122648 3.993 3.989 5.346 1.0390 0.8073 -1.2852 + 2167TIP3 H222649 4.127 3.919 5.345 1.1614 0.9811 0.1739 + 2168TIP3 OH222650 1.861 3.472 0.209 -0.0604 -0.7770 0.5994 + 2168TIP3 H122651 1.774 3.493 0.242 -0.6854 -2.2355 -0.0483 + 2168TIP3 H222652 1.855 3.485 0.114 0.8479 0.4586 0.6837 + 2169TIP3 OH222653 2.210 4.887 0.115 -0.1686 0.2459 0.1278 + 2169TIP3 H122654 2.265 4.935 0.177 -0.0026 -0.1530 0.2879 + 2169TIP3 H222655 2.244 4.911 0.029 0.3846 -0.1607 0.2341 + 2170TIP3 OH222656 3.886 4.415 6.269 0.4360 -0.4844 -0.2911 + 2170TIP3 H122657 3.816 4.479 6.279 -0.9899 -1.8895 -1.0169 + 2170TIP3 H222658 3.909 4.391 6.359 0.0548 0.0256 -0.0502 + 2171TIP3 OH222659 4.976 1.100 4.874 0.2502 0.4098 -0.2719 + 2171TIP3 H122660 4.997 1.030 4.812 1.1210 0.4333 -0.0144 + 2171TIP3 H222661 4.943 1.055 4.951 -0.3607 0.3528 -0.5644 + 2172TIP3 OH222662 5.309 5.325 5.267 0.5927 0.1371 0.5420 + 2172TIP3 H122663 5.319 5.338 5.173 0.3342 1.0043 0.6249 + 2172TIP3 H222664 5.269 5.238 5.275 -1.4464 0.9276 -0.2763 + 2173TIP3 OH222665 3.993 1.348 4.741 -0.1775 -0.7794 -0.0685 + 2173TIP3 H122666 3.987 1.393 4.825 -3.2387 -3.8838 1.6182 + 2173TIP3 H222667 4.071 1.293 4.748 1.6049 1.4623 -0.8187 + 2174TIP3 OH222668 1.273 1.233 1.123 0.4212 0.5600 0.4047 + 2174TIP3 H122669 1.330 1.169 1.166 0.7782 0.2656 -0.4715 + 2174TIP3 H222670 1.333 1.300 1.089 0.3983 -0.2825 -1.4300 + 2175TIP3 OH222671 4.650 1.586 0.946 -0.4010 0.0432 0.1084 + 2175TIP3 H122672 4.733 1.633 0.951 1.5746 -3.2295 2.6199 + 2175TIP3 H222673 4.611 1.596 1.033 -1.9922 0.3891 -0.6126 + 2176TIP3 OH222674 0.743 0.901 0.152 0.0931 0.6361 -0.0594 + 2176TIP3 H122675 0.672 0.949 0.194 -0.7706 -0.6303 -0.0408 + 2176TIP3 H222676 0.711 0.880 0.065 -0.3941 -1.6490 0.6082 + 2177TIP3 OH222677 4.111 2.635 1.786 -0.0967 0.5495 0.2001 + 2177TIP3 H122678 4.128 2.577 1.860 -1.7527 -0.4579 -0.1616 + 2177TIP3 H222679 4.114 2.723 1.824 1.9438 0.2536 0.8553 + 2178TIP3 OH222680 6.476 3.543 5.893 -0.0956 -0.2332 0.1001 + 2178TIP3 H122681 6.558 3.494 5.883 -0.7366 -1.0483 -1.3991 + 2178TIP3 H222682 6.464 3.588 5.810 -0.7299 0.5903 0.6245 + 2179TIP3 OH222683 1.186 3.719 5.317 -0.3047 0.2557 -0.4495 + 2179TIP3 H122684 1.215 3.737 5.227 -1.0754 -1.6096 -1.1331 + 2179TIP3 H222685 1.092 3.734 5.315 -0.5249 -1.0075 -0.3219 + 2180TIP3 OH222686 2.616 2.629 0.966 -0.2973 0.1107 0.0084 + 2180TIP3 H122687 2.611 2.602 1.058 0.3916 -0.2007 -0.0373 + 2180TIP3 H222688 2.525 2.630 0.936 -0.4056 -1.5440 0.1913 + 2181TIP3 OH222689 3.101 6.497 0.381 -0.0953 0.3018 -1.0608 + 2181TIP3 H122690 3.193 6.491 0.408 -1.0513 -2.1798 2.4029 + 2181TIP3 H222691 3.061 6.556 0.446 -1.4646 -1.2212 -0.4403 + 2182TIP3 OH222692 1.886 5.063 4.888 0.2530 0.2704 -0.6016 + 2182TIP3 H122693 1.959 5.006 4.861 0.6416 -0.6966 2.0937 + 2182TIP3 H222694 1.825 5.061 4.815 0.8287 -2.6932 -1.1489 + 2183TIP3 OH222695 4.676 2.548 5.559 0.4814 -0.5710 -0.3449 + 2183TIP3 H122696 4.702 2.567 5.469 1.0295 0.1822 -0.0384 + 2183TIP3 H222697 4.694 2.455 5.570 -1.6947 -1.2405 -1.7096 + 2184TIP3 OH222698 4.164 6.807 4.691 -0.1170 0.0790 0.8198 + 2184TIP3 H122699 4.207 6.891 4.672 -0.0542 -0.4080 -1.4204 + 2184TIP3 H222700 4.116 6.823 4.773 1.4331 1.6949 1.4805 + 2185TIP3 OH222701 4.349 4.975 0.650 0.4822 -0.3798 0.1738 + 2185TIP3 H122702 4.376 4.919 0.722 -1.6391 0.2907 1.5855 + 2185TIP3 H222703 4.253 4.968 0.649 0.0555 3.3384 0.6157 + 2186TIP3 OH222704 5.142 3.771 5.599 0.6393 0.5845 0.1013 + 2186TIP3 H122705 5.143 3.692 5.654 0.3529 0.7511 0.3477 + 2186TIP3 H222706 5.192 3.746 5.521 -1.3128 -0.6102 -0.8678 + 2187TIP3 OH222707 0.528 1.157 6.300 0.0709 0.2283 -0.5073 + 2187TIP3 H122708 0.589 1.208 6.248 0.2678 -2.1140 -2.7806 + 2187TIP3 H222709 0.584 1.101 6.355 -0.0340 -0.3999 -1.0250 + 2188TIP3 OH222710 1.298 3.158 6.154 0.3087 0.5812 0.2141 + 2188TIP3 H122711 1.369 3.219 6.177 0.5590 0.7134 -0.8633 + 2188TIP3 H222712 1.218 3.205 6.180 0.5384 1.0478 0.0984 + 2189TIP3 OH222713 1.289 5.465 6.195 -0.1079 0.0555 -0.4404 + 2189TIP3 H122714 1.345 5.400 6.152 0.1239 0.3615 -0.6032 + 2189TIP3 H222715 1.203 5.453 6.153 -0.2037 -0.5088 -0.0915 + 2190TIP3 OH222716 6.036 3.209 4.176 -0.0818 0.2107 0.1519 + 2190TIP3 H122717 6.117 3.260 4.172 -0.6473 1.2243 1.2233 + 2190TIP3 H222718 5.976 3.253 4.116 -0.7563 1.1959 1.5008 + 2191TIP3 OH222719 2.802 3.185 0.723 -0.6303 -0.1828 0.0728 + 2191TIP3 H122720 2.713 3.219 0.721 -0.2397 0.8489 -1.4656 + 2191TIP3 H222721 2.805 3.129 0.801 -2.1552 0.9929 1.0176 + 2192TIP3 OH222722 5.972 5.885 5.665 -0.3583 -0.1818 0.4700 + 2192TIP3 H122723 5.878 5.879 5.678 -0.9560 2.7166 -1.4940 + 2192TIP3 H222724 5.985 5.969 5.620 3.0895 -0.8130 -0.0217 + 2193TIP3 OH222725 3.365 2.755 0.694 -0.4265 0.1446 -0.5886 + 2193TIP3 H122726 3.288 2.728 0.743 -0.9899 -0.4980 -1.7928 + 2193TIP3 H222727 3.359 2.708 0.611 2.5647 -1.8905 0.2018 + 2194TIP3 OH222728 4.739 3.365 0.738 -0.1241 0.1248 -0.0238 + 2194TIP3 H122729 4.700 3.378 0.825 -0.4726 -1.0964 0.0279 + 2194TIP3 H222730 4.816 3.310 0.755 1.8739 2.7319 -0.0865 + 2195TIP3 OH222731 4.353 5.200 5.470 0.1232 0.3934 0.2292 + 2195TIP3 H122732 4.405 5.202 5.390 -2.1430 0.8598 -1.3146 + 2195TIP3 H222733 4.323 5.109 5.477 0.0071 0.4384 0.3311 + 2196TIP3 OH222734 0.768 4.205 1.309 -0.1638 -0.6131 0.8844 + 2196TIP3 H122735 0.763 4.130 1.250 0.8375 0.5773 -0.8211 + 2196TIP3 H222736 0.718 4.273 1.264 -0.5858 -0.0873 2.1239 + 2197TIP3 OH222737 4.362 0.941 0.490 -0.3485 -0.4264 -0.4667 + 2197TIP3 H122738 4.284 0.983 0.526 -0.7912 -0.9938 -0.7277 + 2197TIP3 H222739 4.346 0.847 0.503 0.9638 -0.5011 0.8233 + 2198TIP3 OH222740 1.937 0.276 5.194 -0.0615 0.3241 -0.0388 + 2198TIP3 H122741 1.849 0.279 5.158 0.0292 -0.8665 -0.4093 + 2198TIP3 H222742 1.943 0.190 5.236 0.8034 0.5242 0.2839 + 2199TIP3 OH222743 4.147 4.375 4.793 0.1676 0.0268 -0.0992 + 2199TIP3 H122744 4.148 4.279 4.785 0.2431 0.1278 -1.4834 + 2199TIP3 H222745 4.231 4.403 4.758 0.1737 0.6170 0.3653 + 2200TIP3 OH222746 6.428 4.916 5.680 0.0691 0.5527 0.1680 + 2200TIP3 H122747 6.523 4.917 5.679 0.2162 -2.2881 -2.0395 + 2200TIP3 H222748 6.405 4.826 5.704 -1.8860 0.2386 -2.4109 + 2201TIP3 OH222749 4.606 1.156 1.099 -0.1880 0.0315 0.1487 + 2201TIP3 H122750 4.584 1.231 1.153 -0.7173 0.0925 -0.1447 + 2201TIP3 H222751 4.647 1.094 1.159 -2.8675 -0.8918 1.1681 + 2202TIP3 OH222752 5.427 2.796 5.995 -0.0671 -0.3170 0.7958 + 2202TIP3 H122753 5.458 2.738 5.925 -0.0052 0.8088 -0.1384 + 2202TIP3 H222754 5.402 2.737 6.066 0.9047 -1.4276 0.2381 + 2203TIP3 OH222755 2.662 4.403 4.194 -0.0036 0.5092 -0.2571 + 2203TIP3 H122756 2.720 4.466 4.238 -0.4805 0.6870 0.1145 + 2203TIP3 H222757 2.652 4.438 4.105 0.9584 0.1498 -0.5280 + 2204TIP3 OH222758 4.463 4.695 0.135 0.5624 -0.6004 -0.3949 + 2204TIP3 H122759 4.542 4.749 0.140 0.8173 -0.8666 -1.4176 + 2204TIP3 H222760 4.484 4.616 0.185 1.9056 -1.8099 -2.6954 + 2205TIP3 OH222761 0.546 4.640 0.198 -0.6777 0.2620 -0.2702 + 2205TIP3 H122762 0.520 4.550 0.178 -0.0320 0.0463 -0.1726 + 2205TIP3 H222763 0.464 4.688 0.207 -1.0474 -0.4574 0.2882 + 2206TIP3 OH222764 0.191 4.472 0.060 -0.4291 0.4369 -0.3417 + 2206TIP3 H122765 0.190 4.496 6.379 0.3542 1.5704 -0.0800 + 2206TIP3 H222766 0.281 4.448 0.078 -0.1048 2.1441 0.5508 + 2207TIP3 OH222767 1.563 2.706 0.056 0.2588 0.6929 1.0109 + 2207TIP3 H122768 1.517 2.768 0.112 0.8920 1.5892 0.5520 + 2207TIP3 H222769 1.530 2.620 0.085 -1.6679 1.2784 0.7073 + 2208TIP3 OH222770 0.724 3.142 1.554 -0.2393 -0.4798 0.3464 + 2208TIP3 H122771 0.787 3.076 1.582 -0.2520 0.1236 1.8658 + 2208TIP3 H222772 0.778 3.218 1.532 -0.1874 -1.0543 -1.7934 + 2209TIP3 OH222773 6.400 0.301 0.834 0.3369 -0.0674 0.2628 + 2209TIP3 H122774 6.369 0.338 0.917 -2.3508 -1.3746 -0.0439 + 2209TIP3 H222775 6.427 0.212 0.858 -1.7818 -0.9590 -0.3782 + 2210TIP3 OH222776 6.854 3.558 0.993 0.2331 -0.7661 -0.5568 + 2210TIP3 H122777 6.796 3.488 0.965 -1.7861 0.5579 0.1032 + 2210TIP3 H222778 6.848 3.557 1.089 -0.7718 1.0209 -0.5707 + 2211TIP3 OH222779 1.907 1.497 0.274 0.0023 -0.3741 0.0459 + 2211TIP3 H122780 1.968 1.424 0.261 1.7254 1.0191 -0.0125 + 2211TIP3 H222781 1.883 1.524 0.185 0.7681 0.2422 0.0179 + 2212TIP3 OH222782 5.648 3.945 0.434 -0.1028 -0.5202 -0.1136 + 2212TIP3 H122783 5.595 3.986 0.502 -0.6176 -2.0676 0.4556 + 2212TIP3 H222784 5.723 4.004 0.423 -1.2330 1.0106 0.0309 + 2213TIP3 OH222785 5.611 4.467 0.169 -0.4566 0.2302 -0.6721 + 2213TIP3 H122786 5.637 4.429 0.253 0.6602 -0.0249 -1.1117 + 2213TIP3 H222787 5.549 4.536 0.192 -0.6850 -0.2850 0.3083 + 2214TIP3 OH222788 0.274 4.107 4.463 0.3642 0.0803 -0.0175 + 2214TIP3 H122789 0.260 4.201 4.447 -0.7945 -0.0326 0.2579 + 2214TIP3 H222790 0.196 4.079 4.509 0.1259 -1.2967 -1.1819 + 2215TIP3 OH222791 1.955 5.571 4.811 0.3510 -0.4457 0.6855 + 2215TIP3 H122792 1.904 5.638 4.858 -0.9135 -1.0095 0.1766 + 2215TIP3 H222793 1.973 5.610 4.725 0.8117 -0.2360 0.8752 + 2216TIP3 OH222794 3.361 2.389 5.838 0.6589 -0.3897 0.1138 + 2216TIP3 H122795 3.337 2.299 5.859 0.5691 -0.0455 1.6431 + 2216TIP3 H222796 3.332 2.402 5.748 -0.2965 -1.5678 0.2326 + 2217TIP3 OH222797 5.248 2.191 5.162 0.3999 -0.2430 0.2123 + 2217TIP3 H122798 5.271 2.281 5.183 2.6346 -0.9488 1.1897 + 2217TIP3 H222799 5.284 2.177 5.074 -1.3049 0.2195 -0.5925 + 2218TIP3 OH222800 5.191 0.549 6.077 -0.3127 -0.1361 0.3320 + 2218TIP3 H122801 5.135 0.599 6.137 1.3439 0.2259 1.6303 + 2218TIP3 H222802 5.277 0.590 6.085 0.5259 -1.6814 -0.4138 + 2219TIP3 OH222803 5.084 5.067 4.966 -0.1040 0.1049 0.1988 + 2219TIP3 H122804 5.121 5.076 5.054 -0.3377 1.4734 0.1655 + 2219TIP3 H222805 5.159 5.077 4.908 -0.3848 2.3291 0.1523 + 2220TIP3 OH222806 6.834 6.539 0.394 0.9642 -0.3564 0.1279 + 2220TIP3 H122807 6.859 6.458 0.438 1.5380 0.6844 1.8297 + 2220TIP3 H222808 6.777 6.584 0.457 -1.3974 -0.5003 -1.7627 + 2221TIP3 OH222809 0.460 6.168 0.459 0.2386 0.5110 0.3693 + 2221TIP3 H122810 0.394 6.099 0.466 0.5177 0.0051 -1.5314 + 2221TIP3 H222811 0.486 6.186 0.550 -3.1860 1.4323 1.3338 + 2222TIP3 OH222812 6.575 4.806 5.385 0.0766 -0.3563 -0.5814 + 2222TIP3 H122813 6.572 4.865 5.461 -1.8333 -1.7785 0.5397 + 2222TIP3 H222814 6.624 4.855 5.319 0.0618 1.7704 0.8700 + 2223TIP3 OH222815 2.094 0.240 0.567 -0.8285 -0.0232 -0.6126 + 2223TIP3 H122816 2.046 0.182 0.507 -0.1907 -0.5896 -0.5851 + 2223TIP3 H222817 2.175 0.194 0.585 -1.4882 -0.4111 1.6369 + 2224TIP3 OH222818 0.161 1.993 6.041 -0.0587 -0.0391 0.3621 + 2224TIP3 H122819 0.216 1.930 5.995 1.4094 0.5667 1.2379 + 2224TIP3 H222820 0.213 2.073 6.045 -2.1296 1.5182 -1.3264 + 2225TIP3 OH222821 5.715 1.768 6.306 -0.1149 -0.0095 -0.4258 + 2225TIP3 H122822 5.727 1.799 6.396 1.5852 -1.2106 -0.1920 + 2225TIP3 H222823 5.662 1.688 6.316 1.0828 -0.8162 -0.3362 + 2226TIP3 OH222824 5.134 0.365 1.886 0.0104 1.0458 0.2054 + 2226TIP3 H122825 5.059 0.419 1.909 -0.9729 -0.9164 1.9170 + 2226TIP3 H222826 5.097 0.289 1.841 1.1778 0.9535 -0.6532 + 2227TIP3 OH222827 6.386 2.504 5.799 -0.5611 0.9335 0.3863 + 2227TIP3 H122828 6.351 2.419 5.772 1.1141 -0.1168 1.3652 + 2227TIP3 H222829 6.438 2.533 5.724 -0.3812 0.6381 0.3927 + 2228TIP3 OH222830 3.489 2.737 5.881 -0.0655 -0.0083 -0.0894 + 2228TIP3 H122831 3.552 2.727 5.810 -0.3013 0.8813 -0.4415 + 2228TIP3 H222832 3.406 2.707 5.844 0.1139 -1.0402 0.3268 + 2229TIP3 OH222833 3.922 2.003 0.942 -0.0608 -0.4930 -0.2039 + 2229TIP3 H122834 3.896 2.071 1.004 -0.8737 -1.1259 0.1779 + 2229TIP3 H222835 3.898 2.038 0.856 0.5425 0.1508 -0.1161 + 2230TIP3 OH222836 2.303 1.579 5.802 0.1501 -0.6846 -0.6285 + 2230TIP3 H122837 2.216 1.619 5.794 -0.5738 -1.4892 2.1762 + 2230TIP3 H222838 2.320 1.577 5.897 3.0492 -0.9883 -1.0587 + 2231TIP3 OH222839 3.595 1.355 5.127 -0.0058 0.2509 0.3540 + 2231TIP3 H122840 3.648 1.319 5.056 -0.0821 0.8739 -0.0178 + 2231TIP3 H222841 3.536 1.417 5.085 -1.9759 -1.3591 0.5313 + 2232TIP3 OH222842 0.291 4.745 5.985 0.2186 -0.0408 -0.3170 + 2232TIP3 H122843 0.376 4.776 5.954 1.3325 -2.5870 -0.0694 + 2232TIP3 H222844 0.244 4.718 5.906 0.7153 -1.0883 -0.2619 + 2233TIP3 OH222845 0.094 0.282 4.820 0.0151 -0.7925 0.1816 + 2233TIP3 H122846 0.150 0.205 4.813 -0.1819 -0.9180 0.0012 + 2233TIP3 H222847 0.154 0.354 4.839 0.1294 -1.1158 1.1056 + 2234TIP3 OH222848 0.000 5.896 5.223 -0.2894 0.4637 0.0878 + 2234TIP3 H122849 0.091 5.926 5.233 0.0033 -0.3527 -0.0889 + 2234TIP3 H222850 6.906 5.879 5.129 -0.5656 0.3647 0.1333 + 2235TIP3 OH222851 6.206 2.965 0.773 -0.2159 0.0650 0.1216 + 2235TIP3 H122852 6.255 3.016 0.709 -1.4079 1.8248 0.5644 + 2235TIP3 H222853 6.221 3.010 0.856 -1.0317 -0.5047 0.5907 + 2236TIP3 OH222854 0.487 3.875 6.092 -0.1544 -0.4611 0.0076 + 2236TIP3 H122855 0.444 3.792 6.069 0.0742 -0.6662 0.3254 + 2236TIP3 H222856 0.439 3.941 6.041 -2.1970 -0.4019 1.8281 + 2237TIP3 OH222857 6.644 2.571 0.058 0.5652 -0.0882 0.3563 + 2237TIP3 H122858 6.644 2.565 0.154 -2.1426 -0.1154 0.4150 + 2237TIP3 H222859 6.644 2.665 0.040 -1.3989 -0.0140 0.5045 + 2238TIP3 OH222860 3.347 4.599 0.651 0.0244 0.0840 -0.6158 + 2238TIP3 H122861 3.307 4.683 0.626 -0.3969 -0.1540 -0.7625 + 2238TIP3 H222862 3.315 4.538 0.584 1.7499 0.1593 -1.5651 + 2239TIP3 OH222863 4.505 3.687 1.079 0.4651 0.1171 0.0405 + 2239TIP3 H122864 4.410 3.680 1.080 0.4777 -0.0736 -0.0503 + 2239TIP3 H222865 4.523 3.779 1.098 0.2895 -0.0726 1.2027 + 2240TIP3 OH222866 6.846 2.559 6.266 -0.1003 -0.3695 -0.0052 + 2240TIP3 H122867 6.782 2.572 6.336 0.3067 0.5407 0.2043 + 2240TIP3 H222868 0.012 2.598 6.299 0.2741 -0.5177 -0.7211 + 2241TIP3 OH222869 1.868 0.868 1.427 -0.1714 -0.4976 -0.0931 + 2241TIP3 H122870 1.784 0.878 1.384 -1.0337 -3.0421 0.7948 + 2241TIP3 H222871 1.862 0.922 1.506 -1.2674 -1.1889 0.3122 + 2242TIP3 OH222872 6.093 4.481 4.999 -0.1648 0.4436 0.6409 + 2242TIP3 H122873 6.181 4.445 4.990 0.2165 1.1001 1.6734 + 2242TIP3 H222874 6.084 4.542 4.925 0.5782 1.0320 1.0257 + 2243TIP3 OH222875 1.428 5.699 4.619 0.1487 0.1066 0.1922 + 2243TIP3 H122876 1.481 5.687 4.698 0.8825 0.2811 -0.2651 + 2243TIP3 H222877 1.341 5.720 4.652 0.1682 -0.9134 0.9659 + 2244TIP3 OH222878 4.114 2.577 6.275 0.6346 0.0647 -0.4416 + 2244TIP3 H122879 4.086 2.568 6.184 3.5539 -0.3339 -1.3764 + 2244TIP3 H222880 4.109 2.489 6.311 -2.1014 0.4453 0.4209 + 2245TIP3 OH222881 0.185 2.014 0.565 -0.0387 0.4835 0.0746 + 2245TIP3 H122882 0.187 1.922 0.539 1.5591 0.8329 -1.2637 + 2245TIP3 H222883 0.115 2.020 0.630 0.3578 -1.8189 0.7941 + 2246TIP3 OH222884 1.215 2.136 1.057 0.3207 0.2572 -0.4002 + 2246TIP3 H122885 1.263 2.214 1.032 -0.6484 1.2699 0.8070 + 2246TIP3 H222886 1.246 2.115 1.145 0.5537 -0.7181 -0.6978 + 2247TIP3 OH222887 2.665 2.558 1.234 -0.7285 0.2234 -0.0849 + 2247TIP3 H122888 2.696 2.649 1.234 0.7681 -0.2668 -0.0225 + 2247TIP3 H222889 2.716 2.515 1.303 0.2518 -1.1786 -1.6044 + 2248TIP3 OH222890 0.544 1.736 5.373 -0.0374 0.0592 0.2997 + 2248TIP3 H122891 0.565 1.645 5.351 1.2100 0.0371 1.4536 + 2248TIP3 H222892 0.597 1.788 5.313 1.9270 -0.0097 1.8540 + 2249TIP3 OH222893 1.820 6.654 6.247 0.4950 -0.0006 -0.5968 + 2249TIP3 H122894 1.724 6.659 6.250 0.3691 -1.6581 2.8466 + 2249TIP3 H222895 1.839 6.602 6.169 -1.2337 1.6766 -2.2453 + 2250TIP3 OH222896 1.183 1.374 0.270 -0.3100 0.3629 -0.0272 + 2250TIP3 H122897 1.259 1.328 0.235 -0.7344 -1.1244 0.9211 + 2250TIP3 H222898 1.220 1.444 0.323 0.3732 0.4659 -0.6268 + 2251TIP3 OH222899 6.827 5.534 5.751 -0.5889 0.5386 -0.6616 + 2251TIP3 H122900 6.857 5.481 5.677 0.4496 0.1563 0.0024 + 2251TIP3 H222901 6.895 5.601 5.762 0.3865 -0.6564 1.2010 + 2252TIP3 OH222902 1.154 2.807 5.485 -0.3180 -0.1087 -0.0072 + 2252TIP3 H122903 1.099 2.876 5.522 0.0970 1.1529 -1.6178 + 2252TIP3 H222904 1.110 2.784 5.403 0.8844 0.0383 -0.7065 + 2253TIP3 OH222905 5.122 4.042 5.575 -0.0796 -0.3234 -0.1928 + 2253TIP3 H122906 5.065 4.027 5.499 -0.8167 -0.2862 0.3499 + 2253TIP3 H222907 5.149 3.954 5.602 0.3015 -0.3299 -0.5766 + 2254TIP3 OH222908 1.599 0.574 5.909 -0.3556 0.2152 -0.5160 + 2254TIP3 H122909 1.596 0.543 5.818 -0.8370 0.7518 -0.6851 + 2254TIP3 H222910 1.693 0.580 5.928 -0.2318 -1.5170 -0.4065 + 2255TIP3 OH222911 6.673 5.474 0.309 0.1442 0.3362 0.4857 + 2255TIP3 H122912 6.742 5.440 0.365 -0.5154 2.4532 2.8146 + 2255TIP3 H222913 6.594 5.427 0.337 0.0880 0.2342 0.1588 + 2256TIP3 OH222914 4.486 1.001 0.000 -0.1057 -0.0687 0.5259 + 2256TIP3 H122915 4.432 1.079 6.402 -0.0698 0.2618 2.6319 + 2256TIP3 H222916 4.456 0.961 0.082 1.6848 -0.7997 0.8622 + 2257TIP3 OH222917 1.512 5.060 0.476 0.1951 0.0181 -0.2300 + 2257TIP3 H122918 1.572 5.053 0.550 -0.9909 1.5103 0.9679 + 2257TIP3 H222919 1.479 4.972 0.463 1.0076 -0.4125 0.5124 + 2258TIP3 OH222920 3.984 2.588 5.363 0.0089 0.5674 0.5642 + 2258TIP3 H122921 4.069 2.560 5.329 -0.8034 1.0751 -2.0948 + 2258TIP3 H222922 3.989 2.684 5.366 -1.0157 0.7175 -1.3300 + 2259TIP3 OH222923 3.295 4.113 1.335 -0.2160 0.3717 -0.4744 + 2259TIP3 H122924 3.243 4.040 1.303 1.1381 -1.7733 1.8766 + 2259TIP3 H222925 3.238 4.157 1.399 0.0528 -0.6240 0.4700 + 2260TIP3 OH222926 4.717 5.009 4.692 -0.0420 0.4017 -0.3184 + 2260TIP3 H122927 4.711 5.071 4.764 -1.5923 -1.0353 0.8722 + 2260TIP3 H222928 4.720 4.923 4.734 0.0935 -0.4391 -1.9429 + 2261TIP3 OH222929 5.593 1.654 0.502 -0.2625 0.2580 0.3382 + 2261TIP3 H122930 5.510 1.698 0.483 -0.5912 0.4390 2.0398 + 2261TIP3 H222931 5.584 1.624 0.592 2.0216 1.4388 1.0276 + 2262TIP3 OH222932 0.013 5.811 0.878 -0.7762 -0.3683 0.1187 + 2262TIP3 H122933 0.097 5.784 0.915 0.1420 -0.1574 -1.7031 + 2262TIP3 H222934 6.874 5.733 0.881 -0.7081 -0.3843 1.7602 + 2263TIP3 OH222935 1.976 2.076 1.203 0.0881 -0.5663 -0.5249 + 2263TIP3 H122936 1.888 2.090 1.237 0.4239 1.6798 -0.4380 + 2263TIP3 H222937 2.034 2.091 1.277 0.6155 -0.2569 -0.9855 + 2264TIP3 OH222938 6.835 3.994 0.225 0.5861 -0.5129 0.1494 + 2264TIP3 H122939 6.853 3.963 0.136 0.1942 1.2148 -0.5851 + 2264TIP3 H222940 6.895 4.068 0.237 -0.8535 0.6447 0.4754 + 2265TIP3 OH222941 6.428 3.917 5.097 -0.0856 -0.1905 -0.5360 + 2265TIP3 H122942 6.438 3.916 5.002 -0.0997 0.1154 -0.5428 + 2265TIP3 H222943 6.462 3.832 5.126 1.0098 0.1767 -0.7056 + 2266TIP3 OH222944 3.209 6.537 6.225 0.5319 0.6512 0.2334 + 2266TIP3 H122945 3.295 6.548 6.185 0.1569 -0.7720 -1.0645 + 2266TIP3 H222946 3.155 6.604 6.185 0.1650 -0.7480 -1.7373 + 2267TIP3 OH222947 0.252 5.964 5.211 0.3022 -0.1174 -0.0535 + 2267TIP3 H122948 0.340 5.955 5.247 1.1578 1.6124 -1.5560 + 2267TIP3 H222949 0.262 5.944 5.118 -0.9369 -0.1260 -0.1971 + 2268TIP3 OH222950 0.300 4.616 5.107 0.2406 0.3478 -0.5035 + 2268TIP3 H122951 0.395 4.618 5.117 0.1308 0.1183 0.8851 + 2268TIP3 H222952 0.268 4.684 5.166 -0.4495 0.5148 -1.0572 + 2269TIP3 OH222953 5.677 0.392 5.965 -0.3705 -0.3749 0.1777 + 2269TIP3 H122954 5.771 0.391 5.949 -0.1042 -3.0764 1.2807 + 2269TIP3 H222955 5.649 0.303 5.944 -2.5655 0.1815 0.5280 + 2270TIP3 OH222956 0.845 3.542 5.774 -0.4038 -0.1746 0.2205 + 2270TIP3 H122957 0.827 3.521 5.866 -1.3834 0.5498 0.2089 + 2270TIP3 H222958 0.762 3.577 5.741 0.2420 0.5719 -0.6519 + 2271TIP3 OH222959 6.173 0.556 1.609 0.4868 -0.2635 -0.5951 + 2271TIP3 H122960 6.176 0.616 1.684 2.6626 0.1571 -0.9700 + 2271TIP3 H222961 6.103 0.590 1.553 1.1954 1.5042 -0.4487 + 2272TIP3 OH222962 3.941 0.817 5.986 -0.6693 -0.0847 -0.7297 + 2272TIP3 H122963 3.902 0.886 6.039 1.3818 0.5925 -0.0109 + 2272TIP3 H222964 4.004 0.863 5.930 -0.2956 -1.2082 -1.2645 + 2273TIP3 OH222965 0.398 0.812 6.018 -0.1215 -0.3430 0.8436 + 2273TIP3 H122966 0.313 0.832 6.056 -0.7006 -1.9875 0.5041 + 2273TIP3 H222967 0.443 0.758 6.083 0.3176 -0.1979 0.6698 + 2274TIP3 OH222968 2.335 6.642 0.939 -0.2114 -0.0468 -0.3371 + 2274TIP3 H122969 2.276 6.588 0.991 -0.3430 1.3824 1.0740 + 2274TIP3 H222970 2.422 6.604 0.954 -0.4493 -0.6053 -0.3535 + 2275TIP3 OH222971 3.335 2.108 1.217 -0.0033 0.3017 -0.3417 + 2275TIP3 H122972 3.298 2.082 1.301 2.9141 -1.3735 0.5604 + 2275TIP3 H222973 3.399 2.176 1.238 1.3841 -0.7363 -1.0375 + 2276TIP3 OH222974 0.426 3.508 1.600 0.4717 -0.0972 0.3027 + 2276TIP3 H122975 0.492 3.560 1.555 0.2145 1.0095 1.1551 + 2276TIP3 H222976 0.369 3.573 1.642 0.5879 -1.0648 2.0430 + 2277TIP3 OH222977 1.494 2.762 5.039 -0.1740 -0.5295 -0.1936 + 2277TIP3 H122978 1.422 2.744 5.099 -0.1722 1.3433 0.4500 + 2277TIP3 H222979 1.503 2.858 5.041 0.5321 -0.4824 -2.3673 + 2278TIP3 OH222980 1.503 4.624 4.170 -0.4093 -0.1191 0.5852 + 2278TIP3 H122981 1.500 4.707 4.216 -0.4475 0.3764 -0.2805 + 2278TIP3 H222982 1.596 4.603 4.164 -0.2190 1.0012 -1.1236 + 2279TIP3 OH222983 3.106 6.379 0.001 0.2178 0.6844 0.1830 + 2279TIP3 H122984 3.134 6.438 6.343 0.4351 0.2356 -0.1153 + 2279TIP3 H222985 3.179 6.378 0.063 1.1747 -0.9844 -0.9116 + 2280TIP3 OH222986 6.594 4.661 5.717 -0.0891 -0.0112 0.4219 + 2280TIP3 H122987 6.645 4.581 5.707 -0.7032 -0.6208 1.9242 + 2280TIP3 H222988 6.660 4.731 5.720 0.6538 -0.7145 1.6513 + 2281TIP3 OH222989 5.155 2.499 0.810 -0.7337 0.3852 0.0055 + 2281TIP3 H122990 5.062 2.514 0.792 -0.0959 2.4380 -1.8953 + 2281TIP3 H222991 5.185 2.579 0.853 0.3179 0.0168 0.0008 + 2282TIP3 OH222992 3.309 5.931 1.008 0.7485 0.0917 -0.8514 + 2282TIP3 H122993 3.400 5.905 0.993 1.7206 1.7474 1.5896 + 2282TIP3 H222994 3.311 6.026 1.014 -0.6602 0.0618 1.6429 + 2283TIP3 OH222995 0.076 5.735 5.730 0.5597 0.5397 -0.3685 + 2283TIP3 H122996 0.129 5.773 5.661 1.6997 -0.9758 -0.3753 + 2283TIP3 H222997 0.115 5.768 5.811 0.9630 0.1507 -0.3983 + 2284TIP3 OH222998 4.532 2.074 6.026 0.1835 0.3776 -0.2689 + 2284TIP3 H122999 4.549 2.097 6.117 1.0291 -0.3133 -0.2406 + 2284TIP3 H223000 4.481 2.148 5.991 -1.1459 0.1334 1.0557 + 2285TIP3 OH223001 6.730 1.825 0.509 0.7295 -0.2196 -0.3067 + 2285TIP3 H123002 6.750 1.768 0.434 -0.1393 1.4237 -1.8463 + 2285TIP3 H223003 6.809 1.822 0.563 2.2327 0.1866 -2.3732 + 2286TIP3 OH223004 5.880 3.118 5.517 0.2258 0.0820 0.4155 + 2286TIP3 H123005 5.818 3.124 5.590 -1.2271 -0.7123 -0.6989 + 2286TIP3 H223006 5.929 3.038 5.534 -0.8486 -0.6862 0.0069 + 2287TIP3 OH223007 3.158 1.915 1.039 -0.2098 -0.0043 0.7714 + 2287TIP3 H123008 3.215 1.962 0.978 -0.2550 0.1565 0.8542 + 2287TIP3 H223009 3.116 1.848 0.985 -0.9350 0.7092 0.4272 + 2288TIP3 OH223010 2.315 5.005 6.242 0.4898 0.0024 0.2658 + 2288TIP3 H123011 2.397 5.048 6.264 -0.4055 1.6532 0.5251 + 2288TIP3 H223012 2.249 5.074 6.247 -1.0376 -1.4151 0.7800 + 2289TIP3 OH223013 0.086 3.358 4.810 0.5791 -0.2496 -0.0060 + 2289TIP3 H123014 0.134 3.346 4.728 0.1038 2.3140 -0.7428 + 2289TIP3 H223015 0.153 3.387 4.872 0.6937 -0.8338 0.1508 + 2290TIP3 OH223016 2.073 3.010 5.984 0.3526 -0.0339 -0.5398 + 2290TIP3 H123017 2.040 3.034 5.898 1.0025 2.0569 -0.2729 + 2290TIP3 H223018 2.147 2.952 5.967 -0.9428 -1.5123 -1.2690 + 2291TIP3 OH223019 1.283 5.847 1.337 0.1324 -0.5548 0.1415 + 2291TIP3 H123020 1.215 5.784 1.359 -0.2080 -0.5296 -0.7966 + 2291TIP3 H223021 1.251 5.930 1.373 -0.1253 -0.6277 0.0821 + 2292TIP3 OH223022 6.051 4.908 6.286 0.2410 -0.0650 -0.2320 + 2292TIP3 H123023 5.980 4.869 6.337 0.5065 -0.6510 -0.2933 + 2292TIP3 H223024 6.125 4.848 6.298 0.7375 0.5558 -0.1353 + 2293TIP3 OH223025 5.107 5.434 0.645 -0.3014 0.6366 0.3127 + 2293TIP3 H123026 5.148 5.348 0.654 -1.3213 0.0679 -0.3100 + 2293TIP3 H223027 5.111 5.471 0.733 -1.6035 -0.8786 1.0717 + 2294TIP3 OH223028 5.244 1.212 1.525 0.0546 0.1659 0.2582 + 2294TIP3 H123029 5.290 1.132 1.501 -2.4652 -0.8341 -1.6037 + 2294TIP3 H223030 5.153 1.186 1.535 -1.2850 3.0499 -2.5449 + 2295TIP3 OH223031 3.900 1.851 1.903 -0.4969 -0.0417 0.0969 + 2295TIP3 H123032 3.990 1.818 1.896 -0.2554 0.3812 1.0542 + 2295TIP3 H223033 3.845 1.772 1.899 0.0115 -0.4667 1.1601 + 2296TIP3 OH223034 6.165 4.848 5.891 -0.2055 0.1768 -0.3121 + 2296TIP3 H123035 6.219 4.773 5.864 0.9400 0.7945 0.1897 + 2296TIP3 H223036 6.089 4.845 5.833 -0.3346 -1.5467 -0.1074 + 2297TIP3 OH223037 2.046 0.667 0.966 0.3649 0.2977 -0.0781 + 2297TIP3 H123038 2.061 0.582 1.008 1.1739 1.3428 1.8952 + 2297TIP3 H223039 2.001 0.718 1.033 -2.7154 0.6140 -2.2105 + 2298TIP3 OH223040 4.708 4.292 0.746 0.0992 0.3490 -0.0396 + 2298TIP3 H123041 4.768 4.220 0.727 0.8647 1.2505 -1.2114 + 2298TIP3 H223042 4.695 4.288 0.841 0.6351 -0.9198 0.0044 + 2299TIP3 OH223043 6.302 0.588 6.270 -0.0770 0.6073 -0.4879 + 2299TIP3 H123044 6.298 0.679 6.242 -1.4970 1.1042 1.1754 + 2299TIP3 H223045 6.216 0.552 6.250 0.3922 -0.3239 -0.9167 + 2300TIP3 OH223046 5.716 4.028 4.696 -0.4225 -0.7863 -0.3963 + 2300TIP3 H123047 5.791 4.059 4.645 -0.4429 -1.2226 -0.6950 + 2300TIP3 H223048 5.644 4.086 4.671 0.1560 0.6247 1.0256 + 2301TIP3 OH223049 6.148 4.429 5.393 -0.2478 0.4352 -0.5528 + 2301TIP3 H123050 6.063 4.426 5.348 -0.6511 -0.7439 0.2313 + 2301TIP3 H223051 6.194 4.350 5.363 -0.4395 -0.2550 0.8794 + 2302TIP3 OH223052 0.505 1.957 5.861 -0.2827 -0.3008 0.2693 + 2302TIP3 H123053 0.501 1.964 5.765 -0.9066 -1.7059 0.1679 + 2302TIP3 H223054 0.426 1.908 5.885 0.0061 -0.2030 1.4825 + 2303TIP3 OH223055 5.121 0.679 5.627 0.2049 -0.3473 0.7074 + 2303TIP3 H123056 5.195 0.692 5.567 -0.8689 -1.8354 -1.0531 + 2303TIP3 H223057 5.140 0.597 5.671 -0.4307 -0.8066 0.1447 + 2304TIP3 OH223058 1.273 3.700 5.575 -0.8543 0.1162 -0.0977 + 2304TIP3 H123059 1.253 3.694 5.482 -0.2421 -0.3524 -0.2067 + 2304TIP3 H223060 1.333 3.774 5.582 1.0334 -1.3107 -0.4387 + 2305TIP3 OH223061 3.314 4.069 6.268 0.6052 -0.3226 -0.1001 + 2305TIP3 H123062 3.328 3.976 6.252 -0.9220 -0.5841 -0.0290 + 2305TIP3 H223063 3.252 4.073 6.340 0.4227 0.7521 -0.2929 + 2306TIP3 OH223064 1.243 0.818 0.150 -0.0901 -0.4189 -0.5015 + 2306TIP3 H123065 1.323 0.869 0.137 0.2823 -0.1263 2.2533 + 2306TIP3 H223066 1.273 0.736 0.188 -1.0670 -0.3301 0.4982 + 2307TIP3 OH223067 0.519 4.049 5.479 -0.2232 -0.4850 -0.0561 + 2307TIP3 H123068 0.539 3.975 5.422 -1.1669 -1.3438 0.6795 + 2307TIP3 H223069 0.586 4.045 5.548 0.9615 0.5968 -1.0851 + 2308TIP3 OH223070 5.812 3.991 5.838 -0.6683 -0.1765 -0.6925 + 2308TIP3 H123071 5.862 3.926 5.790 -1.7415 -1.5326 -0.0345 + 2308TIP3 H223072 5.744 4.019 5.777 -0.1229 0.4608 -1.0238 + 2309TIP3 OH223073 4.951 2.293 0.812 0.2877 0.4242 -0.0177 + 2309TIP3 H123074 5.034 2.281 0.858 0.5113 -1.7078 -0.8942 + 2309TIP3 H223075 4.906 2.361 0.863 1.7669 0.2836 1.5839 + 2310TIP3 OH223076 2.828 2.225 0.101 -0.1233 -0.6472 -0.1973 + 2310TIP3 H123077 2.759 2.284 0.132 0.4292 -0.2551 0.3165 + 2310TIP3 H223078 2.796 2.137 0.121 0.0295 -0.4269 1.1292 + 2311TIP3 OH223079 4.017 3.548 0.968 -0.0256 0.1396 0.7800 + 2311TIP3 H123080 3.956 3.490 1.012 -0.3574 -0.3065 -0.2555 + 2311TIP3 H223081 4.075 3.490 0.919 -0.7871 0.6869 -0.8176 + 2312TIP3 OH223082 3.041 1.156 0.051 0.6156 0.0085 -0.1068 + 2312TIP3 H123083 3.100 1.097 0.004 0.9665 -1.5752 2.1268 + 2312TIP3 H223084 2.955 1.117 0.040 -0.1925 2.2652 -3.2808 + 2313TIP3 OH223085 2.306 1.532 6.071 0.6260 0.0244 -0.5161 + 2313TIP3 H123086 2.331 1.443 6.047 -0.0787 -0.6242 1.0451 + 2313TIP3 H223087 2.324 1.538 6.165 0.1798 1.3568 -0.4957 + 2314TIP3 OH223088 6.909 3.664 0.263 0.1636 0.2912 0.5076 + 2314TIP3 H123089 0.013 3.704 0.348 0.2947 0.7866 0.2488 + 2314TIP3 H223090 0.031 3.576 0.269 -0.4586 0.0718 1.2199 + 2315TIP3 OH223091 3.704 2.745 2.001 0.5938 -0.1631 0.0388 + 2315TIP3 H123092 3.724 2.724 2.092 1.1406 0.2560 0.0264 + 2315TIP3 H223093 3.740 2.833 1.989 -0.4352 0.2308 -0.2794 + 2316TIP3 OH223094 3.653 5.466 0.245 0.3441 0.4883 -0.0822 + 2316TIP3 H123095 3.595 5.416 0.302 2.0616 -2.0014 -0.3619 + 2316TIP3 H223096 3.682 5.540 0.299 -0.4840 -0.0774 1.1795 + 2317TIP3 OH223097 5.795 3.098 1.550 -0.0271 -0.4766 -0.2526 + 2317TIP3 H123098 5.810 3.038 1.623 0.7468 0.6020 0.5185 + 2317TIP3 H223099 5.856 3.069 1.482 0.5420 -0.3971 0.2172 + 2318TIP3 OH223100 2.325 3.968 0.572 0.0679 0.1732 -0.1475 + 2318TIP3 H123101 2.243 3.958 0.524 0.7393 0.0749 -1.2993 + 2318TIP3 H223102 2.304 4.027 0.644 -0.8925 0.5529 -0.7329 + 2319TIP3 OH223103 1.418 1.410 1.022 0.0703 -0.0338 -0.1099 + 2319TIP3 H123104 1.370 1.487 1.052 1.4028 -0.1638 2.7757 + 2319TIP3 H223105 1.503 1.416 1.068 -0.1171 -3.6041 0.9853 + 2320TIP3 OH223106 6.129 1.946 6.242 -0.1034 -0.5335 -0.3241 + 2320TIP3 H123107 6.149 2.031 6.202 -3.9457 1.5190 1.5165 + 2320TIP3 H223108 6.154 1.957 6.334 -0.2285 -1.5769 -0.1550 + 2321TIP3 OH223109 0.566 2.670 0.309 0.0912 0.1436 -0.2903 + 2321TIP3 H123110 0.475 2.642 0.305 0.4044 -0.9687 -0.2115 + 2321TIP3 H223111 0.607 2.629 0.233 0.3295 1.4463 -0.8827 + 2322TIP3 OH223112 4.433 6.821 1.397 0.1513 -0.0244 -0.0703 + 2322TIP3 H123113 4.500 6.853 1.336 -0.1151 -0.3423 -0.5322 + 2322TIP3 H223114 4.469 6.841 1.483 -0.8040 3.2902 -0.2806 + 2323TIP3 OH223115 6.612 5.898 6.133 0.1225 0.3347 -0.5630 + 2323TIP3 H123116 6.564 5.857 6.205 -1.9272 2.0769 -0.8253 + 2323TIP3 H223117 6.633 5.827 6.074 0.0808 -0.8465 0.7867 + 2324TIP3 OH223118 0.249 3.294 5.036 0.0137 0.1795 -0.1753 + 2324TIP3 H123119 0.344 3.308 5.044 0.3153 -1.5630 -0.1845 + 2324TIP3 H223120 0.241 3.203 5.008 -1.7176 -0.2301 1.4611 + 2325TIP3 OH223121 6.073 4.593 0.957 -0.1454 -0.3101 -0.7988 + 2325TIP3 H123122 6.131 4.666 0.977 -0.2035 -0.3945 -0.3064 + 2325TIP3 H223123 6.000 4.602 1.019 -0.1365 -0.7961 -0.7088 + 2326TIP3 OH223124 1.464 2.718 1.217 0.0218 0.1499 -0.1186 + 2326TIP3 H123125 1.482 2.765 1.298 -0.3828 -0.2128 0.1833 + 2326TIP3 H223126 1.488 2.628 1.235 0.0192 0.0852 -0.4329 + 2327TIP3 OH223127 0.185 2.996 4.910 0.2430 0.1277 -0.3752 + 2327TIP3 H123128 0.206 3.001 4.816 -1.2963 -2.0679 -0.9362 + 2327TIP3 H223129 0.093 2.970 4.911 0.8368 -2.2037 1.6953 + 2328TIP3 OH223130 3.684 3.254 1.402 -0.1010 -0.9350 0.6335 + 2328TIP3 H123131 3.618 3.288 1.342 -0.2024 -1.2626 0.5577 + 2328TIP3 H223132 3.735 3.331 1.428 1.3301 -1.0442 -1.5631 + 2329TIP3 OH223133 1.379 4.265 0.036 -0.1933 0.1885 -0.1493 + 2329TIP3 H123134 1.346 4.356 0.035 -1.0339 -0.0877 0.6297 + 2329TIP3 H223135 1.468 4.272 0.003 -0.5346 1.1797 -0.9456 + 2330TIP3 OH223136 5.350 5.978 6.374 -0.0242 0.4174 -0.2720 + 2330TIP3 H123137 5.280 6.008 0.019 -0.0901 0.1379 -0.2024 + 2330TIP3 H223138 5.426 5.968 0.020 -1.3057 -5.0529 1.1041 + 2331TIP3 OH223139 6.859 2.196 0.682 -0.2571 0.4698 0.4834 + 2331TIP3 H123140 6.834 2.277 0.727 -1.4971 0.5247 -0.2555 + 2331TIP3 H223141 6.826 2.126 0.739 -1.4079 0.5342 -0.0662 + 2332TIP3 OH223142 0.602 0.942 5.902 -0.2731 0.1296 -0.0404 + 2332TIP3 H123143 0.678 0.905 5.947 -0.9208 -2.0756 -0.6480 + 2332TIP3 H223144 0.527 0.912 5.952 -0.8306 0.9070 -0.3857 + 2333TIP3 OH223145 5.075 3.002 4.616 0.0773 -0.4824 0.1140 + 2333TIP3 H123146 5.010 3.067 4.641 1.4308 -0.1086 3.1586 + 2333TIP3 H223147 5.031 2.918 4.626 -0.6193 -0.1741 -0.2883 + 2334TIP3 OH223148 5.983 0.833 6.182 0.0707 -0.2957 0.7113 + 2334TIP3 H123149 5.965 0.909 6.237 -0.2821 0.7501 -0.7758 + 2334TIP3 H223150 6.074 0.844 6.155 0.6984 -1.5597 2.1615 + 2335TIP3 OH223151 6.303 5.907 6.215 0.3354 0.1455 -0.2347 + 2335TIP3 H123152 6.228 5.858 6.181 0.0893 1.5606 -1.8551 + 2335TIP3 H223153 6.308 5.882 6.308 0.0414 -2.6315 -0.8807 + 2336TIP3 OH223154 4.598 0.028 0.841 -0.2082 -0.4974 0.2744 + 2336TIP3 H123155 4.610 0.049 0.933 1.3739 1.8591 -0.3833 + 2336TIP3 H223156 4.516 0.071 0.817 -0.1154 -0.2848 0.3439 + 2337TIP3 OH223157 1.288 2.987 0.202 -0.6162 0.2176 -0.5149 + 2337TIP3 H123158 1.343 3.059 0.233 -0.9964 1.1512 -1.8887 + 2337TIP3 H223159 1.301 2.917 0.266 1.0312 0.9300 -0.0130 + 2338TIP3 OH223160 6.857 1.696 5.650 -0.0756 -0.2897 0.0323 + 2338TIP3 H123161 0.026 1.651 5.645 0.1342 0.0884 0.0492 + 2338TIP3 H223162 6.819 1.686 5.563 -0.0834 -0.6013 0.0737 + 2339TIP3 OH223163 1.268 0.799 0.514 0.5375 0.3006 -0.2706 + 2339TIP3 H123164 1.176 0.782 0.494 0.6935 1.0049 -1.6712 + 2339TIP3 H223165 1.290 0.877 0.464 1.6638 0.6834 0.7673 + 2340TIP3 OH223166 0.546 3.307 1.309 0.4467 0.4848 0.3089 + 2340TIP3 H123167 0.609 3.262 1.366 -1.0567 2.1422 3.5844 + 2340TIP3 H223168 0.461 3.271 1.335 -0.3617 1.8246 -0.3598 + 2341TIP3 OH223169 5.224 6.783 6.350 0.0015 0.5480 -0.0140 + 2341TIP3 H123170 5.196 6.874 6.351 1.9530 1.2145 1.7297 + 2341TIP3 H223171 5.274 6.773 6.269 0.8186 1.3980 0.3741 + 2342TIP3 OH223172 1.454 0.471 5.431 -0.1848 -0.2870 -0.0129 + 2342TIP3 H123173 1.406 0.388 5.434 0.1985 -0.7300 -3.1583 + 2342TIP3 H223174 1.389 0.535 5.403 0.3623 -0.3008 -1.3528 + 2343TIP3 OH223175 5.276 4.095 0.397 0.3854 0.0455 0.8337 + 2343TIP3 H123176 5.299 4.176 0.350 0.0288 0.4789 1.3879 + 2343TIP3 H223177 5.224 4.045 0.334 -2.0625 1.6361 1.4613 + 2344TIP3 OH223178 2.241 4.102 5.117 -0.2794 -0.0950 -0.1191 + 2344TIP3 H123179 2.223 4.195 5.104 -0.1004 -0.0685 -0.1864 + 2344TIP3 H223180 2.164 4.068 5.162 -0.4537 0.0338 -0.3174 + 2345TIP3 OH223181 0.207 3.778 0.830 0.0196 0.9397 -0.0868 + 2345TIP3 H123182 0.249 3.752 0.912 0.6496 -0.4998 -0.8321 + 2345TIP3 H223183 0.116 3.794 0.854 -0.3362 -1.6533 0.5396 + 2346TIP3 OH223184 4.424 6.836 0.590 0.0536 -0.1563 0.0434 + 2346TIP3 H123185 4.403 0.014 0.598 -0.5886 -0.2822 -0.1006 + 2346TIP3 H223186 4.397 6.798 0.674 4.4928 0.4841 2.0546 + 2347TIP3 OH223187 2.507 4.635 0.879 -0.1951 1.0641 -0.1138 + 2347TIP3 H123188 2.428 4.662 0.925 -0.2315 3.4024 -1.3642 + 2347TIP3 H223189 2.577 4.687 0.919 0.4568 0.1669 -0.0610 + 2348TIP3 OH223190 3.962 1.863 5.644 0.6112 -1.0339 -0.0604 + 2348TIP3 H123191 3.921 1.900 5.566 -1.1245 -0.3537 1.1173 + 2348TIP3 H223192 4.031 1.926 5.666 -0.7135 0.3046 0.5042 + 2349TIP3 OH223193 0.083 2.026 1.439 0.6074 0.0576 -0.1214 + 2349TIP3 H123194 0.002 2.051 1.483 -0.3082 -0.8207 -1.2545 + 2349TIP3 H223195 0.152 2.071 1.488 -0.4180 -0.3686 1.7925 + 2350TIP3 OH223196 1.819 3.300 5.749 -0.6026 -0.5678 0.0608 + 2350TIP3 H123197 1.788 3.275 5.662 -0.2385 -0.1954 -0.1774 + 2350TIP3 H223198 1.809 3.395 5.751 0.1759 -0.4865 0.1202 + 2351TIP3 OH223199 0.641 3.324 0.119 -0.2660 0.0805 -0.8259 + 2351TIP3 H123200 0.585 3.398 0.145 0.2252 -0.2006 1.1714 + 2351TIP3 H223201 0.690 3.356 0.044 0.2514 1.9835 0.2525 + 2352TIP3 OH223202 0.535 4.176 4.549 0.4081 -0.6733 -0.5362 + 2352TIP3 H123203 0.604 4.123 4.510 1.4789 1.0435 -1.1047 + 2352TIP3 H223204 0.460 4.166 4.490 0.5559 -1.5761 -0.5864 + 2353TIP3 OH223205 6.295 5.220 4.358 -0.3922 0.1724 -0.2779 + 2353TIP3 H123206 6.287 5.203 4.452 0.3020 -0.4686 -0.3249 + 2353TIP3 H223207 6.288 5.315 4.350 0.1013 0.2807 0.4885 + 2354TIP3 OH223208 0.905 4.176 4.706 -0.0164 -0.3736 -0.3015 + 2354TIP3 H123209 0.870 4.093 4.739 1.2396 -0.6278 0.4680 + 2354TIP3 H223210 0.886 4.174 4.612 -2.2326 -0.3669 0.1022 + 2355TIP3 OH223211 5.665 1.212 1.807 -0.1040 -0.1023 0.2651 + 2355TIP3 H123212 5.586 1.253 1.772 -0.9470 -3.4434 -2.2984 + 2355TIP3 H223213 5.633 1.139 1.860 1.3045 0.7455 2.3739 + 2356TIP3 OH223214 5.433 3.639 0.109 0.4447 -0.5421 -0.4767 + 2356TIP3 H123215 5.424 3.544 0.104 1.3528 -0.6622 0.0205 + 2356TIP3 H223216 5.378 3.672 0.037 -0.1129 -1.4173 -0.4672 + 2357TIP3 OH223217 2.204 4.595 0.723 -0.6223 -0.0808 -0.1469 + 2357TIP3 H123218 2.252 4.513 0.715 -0.4644 0.0606 -0.6516 + 2357TIP3 H223219 2.138 4.592 0.654 0.1831 0.7540 -0.9753 + 2358TIP3 OH223220 3.334 3.310 5.050 -0.1803 0.2316 -0.0494 + 2358TIP3 H123221 3.346 3.305 4.955 0.4258 0.9147 -0.0117 + 2358TIP3 H223222 3.269 3.379 5.063 -0.6690 -0.2273 0.0151 + 2359TIP3 OH223223 2.957 2.450 0.502 0.6789 0.0090 -0.1208 + 2359TIP3 H123224 3.016 2.461 0.428 1.1816 -2.4892 -0.1514 + 2359TIP3 H223225 2.871 2.477 0.468 0.9655 -0.7266 -1.4938 + 2360TIP3 OH223226 2.622 3.041 5.459 0.4626 -0.0264 -0.0384 + 2360TIP3 H123227 2.697 3.066 5.405 1.2091 0.2124 1.0712 + 2360TIP3 H223228 2.569 2.985 5.402 0.1120 1.8889 -1.7133 + 2361TIP3 OH223229 6.717 4.991 5.251 -0.3934 -0.4148 0.4077 + 2361TIP3 H123230 6.791 4.981 5.310 1.1091 -0.7174 -1.4461 + 2361TIP3 H223231 6.754 4.984 5.163 -2.4829 0.3423 -0.6184 + 2362TIP3 OH223232 3.302 6.747 1.631 0.0437 0.2630 -0.5908 + 2362TIP3 H123233 3.285 6.841 1.620 2.6972 0.7223 -1.5928 + 2362TIP3 H223234 3.286 6.710 1.545 4.1549 0.8562 -1.8354 + 2363TIP3 OH223235 1.398 3.626 6.180 0.0924 -0.9372 0.0092 + 2363TIP3 H123236 1.472 3.672 6.140 1.1079 -1.6632 0.9948 + 2363TIP3 H223237 1.354 3.584 6.106 0.1779 0.1374 -0.6869 + 2364TIP3 OH223238 2.236 5.895 5.594 -0.3608 0.1753 -0.7071 + 2364TIP3 H123239 2.309 5.874 5.536 -0.0297 2.3536 -1.1664 + 2364TIP3 H223240 2.159 5.899 5.536 -0.3791 0.3730 -0.6725 + 2365TIP3 OH223241 1.180 4.742 0.112 -0.3034 0.0102 0.3241 + 2365TIP3 H123242 1.275 4.746 0.101 -0.0946 -0.1613 1.7917 + 2365TIP3 H223243 1.163 4.651 0.137 -0.9292 -0.0913 -0.4263 + 2366TIP3 OH223244 4.486 3.689 0.432 0.1852 0.0102 -0.2153 + 2366TIP3 H123245 4.462 3.766 0.484 -0.6364 0.9619 -1.9057 + 2366TIP3 H223246 4.525 3.725 0.353 1.6877 -1.3999 -0.1791 + 2367TIP3 OH223247 5.699 4.514 5.907 -0.0975 -0.4525 -0.0152 + 2367TIP3 H123248 5.691 4.590 5.850 1.9528 -0.9921 -1.1198 + 2367TIP3 H223249 5.634 4.529 5.976 -1.3366 1.1404 -1.4383 + 2368TIP3 OH223250 4.179 0.270 5.878 0.0943 -0.2211 -0.7377 + 2368TIP3 H123251 4.195 0.288 5.785 -0.4631 1.2551 -0.5637 + 2368TIP3 H223252 4.263 0.241 5.911 0.5343 0.1504 -1.4952 + 2369TIP3 OH223253 5.488 5.160 4.482 -0.0548 0.2119 0.3489 + 2369TIP3 H123254 5.526 5.091 4.427 1.4141 -1.5195 3.2844 + 2369TIP3 H223255 5.403 5.125 4.508 -0.3111 0.5721 0.0043 + 2370TIP3 OH223256 3.573 1.600 4.762 -0.4006 0.4795 0.3325 + 2370TIP3 H123257 3.641 1.532 4.757 -0.9834 -0.1338 0.6231 + 2370TIP3 H223258 3.619 1.681 4.738 0.7304 0.2779 1.6488 + 2371TIP3 OH223259 5.172 4.092 0.051 0.2252 0.3109 -0.4213 + 2371TIP3 H123260 5.169 4.034 0.127 -0.8427 0.6908 -0.1557 + 2371TIP3 H223261 5.090 4.141 0.055 0.1285 0.3106 -1.8315 + 2372TIP3 OH223262 3.734 0.241 6.023 -0.3572 0.3379 -0.1553 + 2372TIP3 H123263 3.676 0.171 5.992 -1.2759 0.5900 0.9270 + 2372TIP3 H223264 3.753 0.292 5.945 -0.9167 -0.2374 -0.6892 + 2373TIP3 OH223265 6.167 2.664 5.787 -0.2894 0.2985 -0.0094 + 2373TIP3 H123266 6.101 2.595 5.779 0.3050 -0.6373 2.4297 + 2373TIP3 H223267 6.246 2.619 5.816 0.5243 1.8252 0.2648 + 2374TIP3 OH223268 5.452 5.264 6.340 0.1287 0.2717 -0.5195 + 2374TIP3 H123269 5.441 5.350 6.380 2.3393 0.2019 0.4077 + 2374TIP3 H223270 5.462 5.204 0.002 -1.4033 -0.8258 -1.1513 + 2375TIP3 OH223271 2.881 1.611 0.300 -0.2982 -0.1659 0.0426 + 2375TIP3 H123272 2.932 1.535 0.328 -1.2514 -1.1593 -0.8551 + 2375TIP3 H223273 2.830 1.580 0.226 0.2739 1.6996 -1.2155 + 2376TIP3 OH223274 0.033 4.027 4.581 0.5479 -0.1488 0.0390 + 2376TIP3 H123275 6.908 4.107 4.617 0.9616 0.0738 0.0036 + 2376TIP3 H223276 6.874 3.978 4.545 -0.1910 -1.2488 2.7725 + 2377TIP3 OH223277 2.739 1.465 1.330 -0.0424 0.2977 0.4831 + 2377TIP3 H123278 2.766 1.552 1.301 2.0115 -0.5723 -0.4397 + 2377TIP3 H223279 2.807 1.438 1.391 0.3295 -1.3270 -0.5828 + 2378TIP3 OH223280 4.048 5.242 0.787 0.4897 0.3582 -0.2066 + 2378TIP3 H123281 4.040 5.180 0.860 0.6953 0.1902 -0.3260 + 2378TIP3 H223282 3.961 5.280 0.778 0.6200 0.8514 0.5478 + 2379TIP3 OH223283 4.075 6.849 4.972 -0.8383 0.4046 -0.0702 + 2379TIP3 H123284 4.003 6.799 5.009 -1.6691 0.7296 -1.1768 + 2379TIP3 H223285 4.062 0.023 5.005 0.7368 -0.0686 2.0373 + 2380TIP3 OH223286 0.594 4.602 5.935 -0.0037 -0.0694 0.9168 + 2380TIP3 H123287 0.660 4.544 5.897 -2.4380 -0.9138 -2.5271 + 2380TIP3 H223288 0.638 4.687 5.940 1.6229 -0.7723 -0.3976 + 2381TIP3 OH223289 1.641 2.707 5.340 0.1748 -0.7218 0.5080 + 2381TIP3 H123290 1.681 2.628 5.375 -0.2832 -0.6340 1.2415 + 2381TIP3 H223291 1.551 2.681 5.320 -0.8099 0.2411 3.2170 + 2382TIP3 OH223292 3.660 3.622 1.527 -1.0580 -0.0947 0.6061 + 2382TIP3 H123293 3.736 3.565 1.532 -1.0163 0.0354 1.5939 + 2382TIP3 H223294 3.684 3.689 1.462 -0.1528 0.1935 1.2185 + 2383TIP3 OH223295 3.302 6.020 0.431 -0.7357 0.2481 -0.2707 + 2383TIP3 H123296 3.330 6.016 0.523 1.9161 1.0678 -0.9347 + 2383TIP3 H223297 3.315 6.112 0.407 -0.4141 -0.1422 -1.7032 + 2384TIP3 OH223298 3.766 2.400 1.036 -0.0595 0.1161 -0.8544 + 2384TIP3 H123299 3.750 2.321 0.984 0.8861 0.6989 -2.0865 + 2384TIP3 H223300 3.733 2.472 0.982 0.1595 0.6742 -0.2665 + 2385TIP3 OH223301 4.263 2.838 5.474 -0.3907 1.2176 0.0818 + 2385TIP3 H123302 4.170 2.859 5.478 -0.2918 1.6125 0.3616 + 2385TIP3 H223303 4.307 2.918 5.502 0.0301 0.9987 0.0555 + 2386TIP3 OH223304 6.405 6.891 0.937 -0.2053 -0.6913 -0.0100 + 2386TIP3 H123305 6.478 0.028 0.971 -1.4967 1.8833 -0.9120 + 2386TIP3 H223306 6.350 6.873 1.014 0.0538 -0.3756 0.2523 + 2387TIP3 OH223307 4.485 5.912 5.024 -0.0108 0.1046 -0.5447 + 2387TIP3 H123308 4.498 5.987 4.966 0.2339 1.0287 0.6608 + 2387TIP3 H223309 4.507 5.836 4.970 -1.2256 0.7906 -2.0980 + 2388TIP3 OH223310 4.880 3.427 5.664 -0.5342 -0.2293 0.0356 + 2388TIP3 H123311 4.921 3.372 5.597 0.8557 1.5325 -0.6275 + 2388TIP3 H223312 4.798 3.456 5.624 -0.6247 -0.7078 -0.1368 + 2389TIP3 OH223313 2.745 6.259 4.887 0.3011 -0.2506 0.6454 + 2389TIP3 H123314 2.752 6.347 4.850 -0.6211 0.0830 1.2322 + 2389TIP3 H223315 2.830 6.219 4.869 0.5665 0.5872 -0.0561 + 2390TIP3 OH223316 4.617 5.003 4.436 0.3321 -0.0740 -0.2663 + 2390TIP3 H123317 4.666 4.991 4.517 -3.5344 0.5328 2.4074 + 2390TIP3 H223318 4.678 5.048 4.378 3.0920 0.0647 2.4860 + 2391TIP3 OH223319 3.173 5.352 5.171 -0.3056 -0.1032 0.2413 + 2391TIP3 H123320 3.215 5.437 5.156 0.5289 -0.2656 1.5164 + 2391TIP3 H223321 3.099 5.351 5.110 0.4124 0.9965 -0.6965 + 2392TIP3 OH223322 4.794 3.349 5.128 -0.2019 0.2409 0.0714 + 2392TIP3 H123323 4.756 3.286 5.068 -1.0899 -1.0451 1.8718 + 2392TIP3 H223324 4.721 3.374 5.185 1.1024 -0.6358 2.2782 + 2393TIP3 OH223325 6.454 5.694 1.447 0.4758 -0.2633 0.3630 + 2393TIP3 H123326 6.487 5.771 1.401 1.1426 -1.1890 -0.7935 + 2393TIP3 H223327 6.530 5.636 1.453 -0.0443 -0.8890 1.0865 + 2394TIP3 OH223328 1.440 4.799 0.537 0.0868 -0.1991 -0.0257 + 2394TIP3 H123329 1.504 4.729 0.531 -0.2754 -0.6640 1.2600 + 2394TIP3 H223330 1.357 4.755 0.558 -0.7970 0.3412 -2.1061 + 2395TIP3 OH223331 1.610 6.463 5.518 -0.4383 -0.6414 -0.0428 + 2395TIP3 H123332 1.515 6.460 5.526 -0.4429 0.7024 0.9143 + 2395TIP3 H223333 1.629 6.554 5.494 0.6445 -0.6250 0.7894 + 2396TIP3 OH223334 0.723 6.015 0.494 -0.5555 0.1101 0.5888 + 2396TIP3 H123335 0.643 6.066 0.489 -0.9904 -0.6815 -1.7672 + 2396TIP3 H223336 0.716 5.967 0.576 -2.5365 0.0116 0.4129 + 2397TIP3 OH223337 1.553 5.545 0.447 0.4780 -0.6077 -1.1660 + 2397TIP3 H123338 1.494 5.470 0.451 -0.8166 0.4032 1.7095 + 2397TIP3 H223339 1.619 5.527 0.514 0.0086 0.8447 -0.2559 + 2398TIP3 OH223340 1.795 2.237 0.860 0.0409 0.0818 -0.4640 + 2398TIP3 H123341 1.727 2.221 0.925 -0.5184 -0.0844 -1.0776 + 2398TIP3 H223342 1.848 2.308 0.898 -0.5544 0.3086 -0.0406 + 2399TIP3 OH223343 6.402 5.836 0.439 0.3718 0.4233 -0.3756 + 2399TIP3 H123344 6.496 5.817 0.436 0.3321 0.3182 -1.1933 + 2399TIP3 H223345 6.395 5.911 0.497 0.8930 0.0448 0.2012 + 2400TIP3 OH223346 6.437 1.727 0.160 0.6103 -0.1834 -0.1735 + 2400TIP3 H123347 6.464 1.810 0.200 2.6275 -0.4284 -0.9390 + 2400TIP3 H223348 6.381 1.687 0.226 1.3498 0.8183 1.1241 + 2401TIP3 OH223349 2.573 3.962 6.325 0.3527 0.9310 0.6162 + 2401TIP3 H123350 2.521 3.965 6.405 -1.4624 2.8770 -0.5153 + 2401TIP3 H223351 2.520 4.009 6.260 1.9017 -0.2456 -1.6477 + 2402TIP3 OH223352 2.823 2.157 6.227 0.1424 -0.1644 0.3867 + 2402TIP3 H123353 2.828 2.168 6.322 0.2968 1.8593 0.1889 + 2402TIP3 H223354 2.733 2.183 6.205 0.1813 -0.3914 -0.0430 + 2403TIP3 OH223355 1.588 5.281 5.854 0.2594 0.2729 0.0442 + 2403TIP3 H123356 1.633 5.205 5.891 -1.1505 -0.2078 0.8705 + 2403TIP3 H223357 1.588 5.346 5.924 -0.8850 0.0112 0.3141 + 2404TIP3 OH223358 4.650 1.700 5.591 0.0681 -0.1263 -0.0232 + 2404TIP3 H123359 4.629 1.741 5.507 -0.8422 1.2874 0.8627 + 2404TIP3 H223360 4.707 1.762 5.635 -0.7969 -0.0821 1.0755 + 2405TIP3 OH223361 5.907 4.617 0.405 -0.2525 -0.0608 0.1157 + 2405TIP3 H123362 5.964 4.611 0.482 -1.1630 -0.2822 0.7822 + 2405TIP3 H223363 5.916 4.708 0.376 1.3185 -0.3699 -0.4913 + 2406TIP3 OH223364 0.553 2.913 0.469 0.1514 0.2407 -0.5081 + 2406TIP3 H123365 0.555 2.831 0.419 -2.4988 0.2072 -0.6631 + 2406TIP3 H223366 0.547 2.982 0.402 -3.7433 0.1817 -0.4371 + 2407TIP3 OH223367 0.087 1.599 5.880 -0.1543 -0.3064 -0.8323 + 2407TIP3 H123368 0.066 1.610 5.973 1.1653 0.2086 -0.5716 + 2407TIP3 H223369 0.030 1.661 5.835 0.9628 1.3166 -0.1160 + 2408TIP3 OH223370 4.772 6.773 6.250 -0.1263 -0.4349 0.1360 + 2408TIP3 H123371 4.748 6.863 6.273 1.2491 -0.0342 0.0905 + 2408TIP3 H223372 4.726 6.719 6.314 1.1822 0.4804 1.9400 + 2409TIP3 OH223373 2.671 3.458 0.053 0.5518 0.0630 0.0573 + 2409TIP3 H123374 2.697 3.468 0.145 -0.4067 1.9114 0.1690 + 2409TIP3 H223375 2.576 3.444 0.056 0.4450 0.5906 -0.6684 + 2410TIP3 OH223376 4.629 4.909 0.068 0.3119 -0.6300 -0.3324 + 2410TIP3 H123377 4.711 4.910 0.018 1.5512 -2.3961 1.5138 + 2410TIP3 H223378 4.628 4.993 0.115 0.2353 0.0752 -1.5466 + 2411TIP3 OH223379 0.901 4.103 5.169 0.0738 -0.4096 0.3655 + 2411TIP3 H123380 0.853 4.110 5.087 -0.5519 0.3419 0.7869 + 2411TIP3 H223381 0.982 4.151 5.154 0.1934 -0.7160 0.0242 + 2412TIP3 OH223382 5.435 0.059 4.890 0.6028 0.3329 0.3516 + 2412TIP3 H123383 5.480 0.092 4.812 1.3556 -4.4607 -1.5517 + 2412TIP3 H223384 5.342 0.067 4.869 0.7830 0.0359 -0.5913 + 2413TIP3 OH223385 3.890 1.438 0.106 -0.4572 0.2248 -0.4563 + 2413TIP3 H123386 3.976 1.475 0.089 0.0496 -0.6963 0.0280 + 2413TIP3 H223387 3.830 1.512 0.102 0.5589 1.1628 0.7802 + 2414TIP3 OH223388 6.313 4.613 4.729 0.2180 0.1995 -0.0696 + 2414TIP3 H123389 6.348 4.541 4.782 -0.6757 -0.5887 -0.5239 + 2414TIP3 H223390 6.295 4.574 4.644 -0.4705 0.9130 -0.2604 + 2415TIP3 OH223391 4.293 6.570 5.688 -0.1991 0.5271 -0.1672 + 2415TIP3 H123392 4.273 6.559 5.781 0.1922 1.0678 -0.0176 + 2415TIP3 H223393 4.357 6.502 5.669 0.8966 1.3881 0.3392 + 2416TIP3 OH223394 4.999 1.687 0.038 0.0290 -0.1491 -0.4256 + 2416TIP3 H123395 4.972 1.759 0.096 -1.8509 -1.7251 0.7795 + 2416TIP3 H223396 4.958 1.708 6.366 -0.8908 -0.0279 0.0418 + 2417TIP3 OH223397 2.340 3.836 1.705 -0.3328 0.2837 0.0357 + 2417TIP3 H123398 2.366 3.922 1.740 -3.2986 2.0581 -1.6539 + 2417TIP3 H223399 2.418 3.805 1.659 1.2523 1.4033 1.8068 + 2418TIP3 OH223400 1.940 5.079 0.678 -0.0168 0.1364 -0.2286 + 2418TIP3 H123401 1.985 5.011 0.727 -0.6204 0.1661 0.3854 + 2418TIP3 H223402 2.003 5.106 0.611 1.0116 0.4496 0.8379 + 2419TIP3 OH223403 2.318 1.310 0.129 -0.0866 -0.0759 -0.3187 + 2419TIP3 H123404 2.232 1.305 0.170 0.9987 -0.3578 2.0638 + 2419TIP3 H223405 2.373 1.355 0.193 1.7043 -0.4903 -1.4882 + 2420TIP3 OH223406 4.887 0.992 5.121 -0.0046 0.5749 -0.3687 + 2420TIP3 H123407 4.857 0.941 5.197 -0.5566 1.6250 0.1356 + 2420TIP3 H223408 4.826 0.967 5.051 -0.8212 1.1865 0.1121 + 2421TIP3 OH223409 0.266 4.389 4.474 -0.3509 -0.6812 -0.4675 + 2421TIP3 H123410 0.242 4.477 4.446 0.5670 -0.8597 -1.9269 + 2421TIP3 H223411 0.323 4.402 4.550 -0.2972 -0.0251 -0.6165 + 2422TIP3 OH223412 3.519 1.415 0.047 -0.2743 0.8145 0.0725 + 2422TIP3 H123413 3.497 1.429 0.139 -0.5374 0.6533 0.0344 + 2422TIP3 H223414 3.599 1.466 0.033 -1.3894 2.5845 -0.1497 + 2423TIP3 OH223415 0.760 1.806 5.560 -0.0643 -0.0306 -0.1635 + 2423TIP3 H123416 0.767 1.768 5.648 -1.4272 -1.5164 -0.6609 + 2423TIP3 H223417 0.728 1.735 5.505 -0.7645 1.3088 -1.5621 + 2424TIP3 OH223418 5.180 6.624 5.445 -0.5679 -0.0576 -0.2762 + 2424TIP3 H123419 5.099 6.574 5.439 -1.2030 0.9964 -0.8094 + 2424TIP3 H223420 5.151 6.715 5.456 0.5355 0.3538 -0.6605 + 2425TIP3 OH223421 1.055 2.333 0.764 0.0439 0.4053 0.0203 + 2425TIP3 H123422 1.134 2.279 0.763 -0.0909 0.1349 1.6124 + 2425TIP3 H223423 0.997 2.290 0.827 -0.3282 2.0372 0.8628 + 2426TIP3 OH223424 1.109 3.973 0.332 0.4930 -0.3906 -0.1584 + 2426TIP3 H123425 1.062 3.926 0.401 1.1196 0.9278 1.2261 + 2426TIP3 H223426 1.146 3.905 0.276 -1.9784 -1.5003 -0.6078 + 2427TIP3 OH223427 6.096 2.533 0.818 -0.1105 -0.1590 0.3374 + 2427TIP3 H123428 6.095 2.445 0.780 -0.1161 -0.1181 0.2447 + 2427TIP3 H223429 6.071 2.519 0.910 -2.0298 -0.0307 -0.1284 + 2428TIP3 OH223430 0.895 4.025 0.122 -0.0518 0.4636 -0.0190 + 2428TIP3 H123431 0.885 3.942 0.076 1.2714 0.0110 0.4624 + 2428TIP3 H223432 0.965 4.009 0.185 0.8624 2.1870 -0.5346 + 2429TIP3 OH223433 0.232 3.379 1.457 -0.3819 0.4235 -0.9852 + 2429TIP3 H123434 0.144 3.415 1.469 -0.2894 -0.0581 1.9183 + 2429TIP3 H223435 0.287 3.429 1.517 0.5451 -1.7297 0.0799 + 2430TIP3 OH223436 3.788 3.104 5.564 0.0496 -0.1214 -0.2536 + 2430TIP3 H123437 3.726 3.042 5.526 0.2028 -0.3553 -0.1265 + 2430TIP3 H223438 3.851 3.122 5.494 0.5841 -0.8894 0.0163 + 2431TIP3 OH223439 6.029 3.805 5.091 0.7792 -0.4660 -0.1592 + 2431TIP3 H123440 6.051 3.888 5.135 -0.6451 -0.9020 1.4723 + 2431TIP3 H223441 5.941 3.819 5.057 0.1760 -1.5767 0.8852 + 2432TIP3 OH223442 5.959 3.021 6.005 0.2126 -0.1079 0.4774 + 2432TIP3 H123443 5.938 3.109 6.036 -0.4112 -0.0890 0.0322 + 2432TIP3 H223444 5.874 2.982 5.985 0.5656 -0.1871 -1.0037 + 2433TIP3 OH223445 4.159 6.505 5.298 -0.2523 0.1312 -0.1056 + 2433TIP3 H123446 4.224 6.487 5.230 0.8118 0.4100 0.7938 + 2433TIP3 H223447 4.122 6.590 5.274 -1.0021 -0.4770 -1.1500 + 2434TIP3 OH223448 3.923 1.084 5.756 0.2406 0.2903 0.3258 + 2434TIP3 H123449 3.990 1.025 5.791 1.5337 1.1053 -0.6749 + 2434TIP3 H223450 3.969 1.135 5.689 -1.6989 0.0005 -1.3024 + 2435TIP3 OH223451 1.248 6.910 5.825 -0.6826 0.1599 -0.0119 + 2435TIP3 H123452 1.325 0.039 5.789 -0.1654 1.4991 2.4885 + 2435TIP3 H223453 1.244 6.826 5.779 2.6840 -0.2660 0.2056 + 2436TIP3 OH223454 5.425 6.172 6.213 0.3997 -0.4036 -0.2043 + 2436TIP3 H123455 5.469 6.235 6.270 1.3840 0.2699 -1.6510 + 2436TIP3 H223456 5.405 6.098 6.270 0.0769 0.7975 1.3172 + 2437TIP3 OH223457 1.945 1.973 6.302 -0.3235 -0.1800 0.3338 + 2437TIP3 H123458 1.912 2.027 6.373 -0.9518 -0.8714 0.5775 + 2437TIP3 H223459 1.975 2.035 6.236 1.2952 0.4982 1.6433 + 2438TIP3 OH223460 4.595 6.807 1.634 -0.2822 0.1984 0.3034 + 2438TIP3 H123461 4.620 6.728 1.585 -0.4640 -0.5573 1.4032 + 2438TIP3 H223462 4.678 6.842 1.666 -0.2139 0.3941 -0.0755 + 2439TIP3 OH223463 3.400 1.896 5.953 0.1590 0.3486 -0.4355 + 2439TIP3 H123464 3.461 1.846 6.008 -0.9561 0.1829 0.7101 + 2439TIP3 H223465 3.340 1.830 5.917 -0.6144 0.7000 0.1582 + 2440TIP3 OH223466 1.647 3.868 6.325 -0.9131 0.1916 0.6354 + 2440TIP3 H123467 1.606 3.835 6.245 -1.4298 -1.2993 1.4817 + 2440TIP3 H223468 1.573 3.890 6.382 -0.5446 0.6496 0.9382 + 2441TIP3 OH223469 4.463 1.802 6.020 -0.3636 -0.8075 0.0474 + 2441TIP3 H123470 4.482 1.894 6.041 -2.4838 -0.4264 0.4741 + 2441TIP3 H223471 4.450 1.802 5.925 -0.6521 -0.5924 0.0839 + 2442TIP3 OH223472 4.085 1.999 6.194 0.1125 -0.3853 -0.1658 + 2442TIP3 H123473 4.015 2.063 6.203 -0.0306 -0.2707 -1.7391 + 2442TIP3 H223474 4.041 1.914 6.201 -0.2769 -0.3170 -1.5021 + 2443TIP3 OH223475 0.914 3.243 5.910 -0.2904 -0.0822 0.1305 + 2443TIP3 H123476 0.966 3.283 5.840 0.4216 0.1094 0.7582 + 2443TIP3 H223477 0.845 3.308 5.927 -0.2586 0.0296 -0.1477 + 2444TIP3 OH223478 4.427 1.394 0.315 -0.3266 0.0117 -0.2419 + 2444TIP3 H123479 4.461 1.474 0.275 -1.7051 0.3237 -0.8302 + 2444TIP3 H223480 4.402 1.421 0.404 -0.7436 0.2287 -0.4226 + 2445TIP3 OH223481 1.413 6.535 4.789 -0.0125 -0.1197 -0.0128 + 2445TIP3 H123482 1.411 6.440 4.796 -0.1277 -0.2122 -1.0905 + 2445TIP3 H223483 1.328 6.559 4.753 0.5195 0.2464 -1.0911 + 2446TIP3 OH223484 2.815 5.115 5.370 0.2960 0.4949 -0.5751 + 2446TIP3 H123485 2.790 5.195 5.322 1.2359 0.2827 -1.4426 + 2446TIP3 H223486 2.865 5.064 5.307 0.4707 -0.3807 0.2572 + 2447TIP3 OH223487 0.158 3.443 0.356 -0.0657 0.1912 0.1276 + 2447TIP3 H123488 0.176 3.512 0.420 -0.8647 0.8811 -0.3730 + 2447TIP3 H223489 0.120 3.372 0.409 1.4115 -0.1726 0.7502 + 2448TIP3 OH223490 5.853 5.229 6.162 -0.3511 0.0007 -0.3227 + 2448TIP3 H123491 5.913 5.158 6.137 1.0705 0.1822 2.2770 + 2448TIP3 H223492 5.784 5.186 6.212 -0.2079 0.2718 0.1136 + 2449TIP3 OH223493 3.516 5.333 5.486 -0.6674 -0.1732 0.5051 + 2449TIP3 H123494 3.518 5.291 5.400 2.1789 1.3631 -0.3132 + 2449TIP3 H223495 3.435 5.302 5.526 -2.0335 -1.1033 -2.6415 + 2450TIP3 OH223496 4.025 0.188 5.055 -1.0378 0.4385 -0.8318 + 2450TIP3 H123497 4.031 0.227 4.968 -1.1384 -1.1498 -1.5786 + 2450TIP3 H223498 3.931 0.179 5.071 -1.0820 2.1981 0.1618 + 2451TIP3 OH223499 2.325 2.894 0.973 -0.2424 -0.2431 -0.1953 + 2451TIP3 H123500 2.320 2.821 1.035 0.8258 -1.5774 -1.5859 + 2451TIP3 H223501 2.241 2.938 0.980 -0.6134 -1.1146 1.2632 + 2452TIP3 OH223502 5.911 4.042 4.907 -0.0923 0.4405 0.5699 + 2452TIP3 H123503 5.829 3.993 4.904 -0.3471 0.8662 0.6621 + 2452TIP3 H223504 5.901 4.112 4.842 0.2519 0.4144 0.4808 + 2453TIP3 OH223505 0.457 4.371 0.074 0.2093 0.6994 0.4139 + 2453TIP3 H123506 0.497 4.328 6.411 -0.7574 1.6232 -0.6548 + 2453TIP3 H223507 0.479 4.315 0.148 0.2717 -0.8076 -0.7077 + 2454TIP3 OH223508 4.282 3.284 5.884 -0.0691 -0.2358 -0.5732 + 2454TIP3 H123509 4.353 3.348 5.899 1.7359 -2.3765 0.6017 + 2454TIP3 H223510 4.219 3.331 5.830 0.8512 2.7432 0.7136 + 2455TIP3 OH223511 1.101 4.973 0.266 -0.2720 0.1124 -0.4958 + 2455TIP3 H123512 1.173 5.036 0.265 0.9456 -1.2063 -0.8075 + 2455TIP3 H223513 1.133 4.900 0.213 -0.6976 -1.6958 1.5969 + 2456TIP3 OH223514 6.208 2.549 5.464 0.4453 0.4262 -0.1209 + 2456TIP3 H123515 6.121 2.514 5.446 -0.4201 1.4321 1.7975 + 2456TIP3 H223516 6.216 2.625 5.407 0.6403 -0.4400 -1.2788 + 2457TIP3 OH223517 4.239 1.660 0.357 -0.5924 -0.2338 -0.5280 + 2457TIP3 H123518 4.329 1.687 0.338 -0.6239 0.0016 -0.3397 + 2457TIP3 H223519 4.211 1.716 0.429 -0.1436 -1.7852 0.9001 + 2458TIP3 OH223520 5.406 3.827 0.328 0.2819 -0.0413 0.2341 + 2458TIP3 H123521 5.480 3.866 0.374 -1.1621 2.6978 0.4309 + 2458TIP3 H223522 5.444 3.757 0.276 2.6229 -0.3246 2.1653 + 2459TIP3 OH223523 5.978 4.910 0.225 0.1028 -0.3350 0.2744 + 2459TIP3 H123524 6.064 4.869 0.235 -1.2508 -3.3455 0.4102 + 2459TIP3 H223525 5.946 4.919 0.315 -0.2611 -0.3818 0.1477 + 2460TIP3 OH223526 0.158 5.088 1.003 0.5456 0.2467 0.8090 + 2460TIP3 H123527 0.070 5.088 0.964 0.5328 1.6408 0.7569 + 2460TIP3 H223528 0.163 5.006 1.052 -0.2648 -0.4947 -0.3041 + 2461TIP3 OH223529 5.095 0.034 6.055 -0.1989 0.1019 0.8948 + 2461TIP3 H123530 5.010 0.077 6.060 0.1993 0.9561 0.4591 + 2461TIP3 H223531 5.076 6.857 6.073 -1.3597 0.1168 -0.0856 + 2462TIP3 OH223532 1.237 5.175 6.046 0.2781 -0.5566 0.4946 + 2462TIP3 H123533 1.310 5.122 6.079 1.5923 -0.0662 -1.4228 + 2462TIP3 H223534 1.178 5.111 6.006 0.4788 -0.8103 0.5983 + 2463TIP3 OH223535 3.678 0.765 5.747 -0.4206 0.9128 -0.4378 + 2463TIP3 H123536 3.693 0.859 5.753 -0.4781 0.8350 3.0508 + 2463TIP3 H223537 3.583 0.756 5.746 -0.4244 0.9081 -0.2113 + 2464TIP3 OH223538 0.771 4.452 5.348 0.0549 0.1266 0.0600 + 2464TIP3 H123539 0.764 4.364 5.385 -1.6308 0.5982 0.9439 + 2464TIP3 H223540 0.837 4.496 5.402 -0.3148 -0.0897 0.7011 + 2465TIP3 OH223541 4.864 6.405 5.852 -0.2934 -0.3785 -0.2050 + 2465TIP3 H123542 4.924 6.370 5.918 0.0394 2.2208 1.0044 + 2465TIP3 H223543 4.778 6.376 5.880 -0.1872 0.9062 1.6420 + 2466TIP3 OH223544 1.395 2.004 0.735 0.7436 -0.0334 0.5445 + 2466TIP3 H123545 1.478 1.958 0.721 0.0633 -1.1281 -0.0233 + 2466TIP3 H223546 1.360 1.965 0.815 1.0559 0.8820 1.1464 + 2467TIP3 OH223547 4.034 3.113 5.740 0.2622 0.3038 -0.6152 + 2467TIP3 H123548 4.073 3.029 5.764 1.2189 0.7531 -0.5586 + 2467TIP3 H223549 3.965 3.090 5.678 -1.2759 -0.7521 1.3740 + 2468TIP3 OH223550 4.246 5.318 0.584 0.7691 -0.0914 -0.5900 + 2468TIP3 H123551 4.198 5.242 0.551 2.8941 -0.9182 -1.9955 + 2468TIP3 H223552 4.214 5.330 0.673 -0.6150 -1.7855 -0.8177 + 2469TIP3 OH223553 1.137 2.839 5.925 -0.0768 -0.0428 0.3249 + 2469TIP3 H123554 1.189 2.864 6.001 0.2874 -2.3259 0.8821 + 2469TIP3 H223555 1.152 2.909 5.862 1.5000 0.7001 1.4655 + 2470TIP3 OH223556 0.096 1.942 1.077 -0.0361 0.1409 0.2845 + 2470TIP3 H123557 0.048 1.918 1.156 -1.4989 -0.6017 -0.7877 + 2470TIP3 H223558 0.128 1.859 1.042 -0.5673 0.2887 -0.5977 + 2471TIP3 OH223559 1.343 2.663 5.269 0.4119 0.2118 0.3959 + 2471TIP3 H123560 1.250 2.687 5.262 0.1784 -0.5984 0.6561 + 2471TIP3 H223561 1.351 2.583 5.217 1.2357 0.9639 -0.6623 + 2472TIP3 OH223562 3.607 0.398 0.086 0.1185 -0.3651 -0.3439 + 2472TIP3 H123563 3.660 0.375 0.162 0.5051 1.8332 0.1095 + 2472TIP3 H223564 3.657 0.364 0.011 2.1208 1.4229 0.0828 + 2473TIP3 OH223565 2.907 1.106 1.822 -0.7185 -0.4382 0.0687 + 2473TIP3 H123566 2.821 1.097 1.864 -0.1728 0.6237 1.5017 + 2473TIP3 H223567 2.887 1.108 1.729 -2.3652 0.5856 0.3903 + 2474TIP3 OH223568 0.558 1.434 1.188 0.1647 0.3655 1.1252 + 2474TIP3 H123569 0.628 1.499 1.188 0.7674 -0.2504 1.6702 + 2474TIP3 H223570 0.491 1.470 1.246 -0.4687 1.4518 -0.2501 + 2475TIP3 OH223571 3.915 2.666 5.093 0.0956 -0.6656 0.3027 + 2475TIP3 H123572 3.867 2.584 5.082 -0.5673 -0.1658 -0.6564 + 2475TIP3 H223573 3.848 2.734 5.086 1.1387 0.2722 -4.3346 + 2476TIP3 OH223574 6.144 0.031 4.991 -0.1734 -0.1442 -0.0573 + 2476TIP3 H123575 6.175 0.105 4.939 -0.4508 -0.4307 -0.6424 + 2476TIP3 H223576 6.117 6.880 4.927 0.0744 -0.7592 0.4550 + 2477TIP3 OH223577 5.561 2.431 6.342 0.3511 0.5798 0.1406 + 2477TIP3 H123578 5.648 2.397 6.359 -0.0507 -0.5455 0.0575 + 2477TIP3 H223579 5.541 2.487 0.004 0.9725 0.4935 0.3746 + 2478TIP3 OH223580 6.343 6.043 0.622 0.1357 -0.3058 -0.7129 + 2478TIP3 H123581 6.309 6.031 0.711 -0.7467 -0.5591 -1.0687 + 2478TIP3 H223582 6.435 6.065 0.634 -0.0171 -0.1553 0.2707 + 2479TIP3 OH223583 0.474 3.104 0.238 -0.4638 0.3645 0.0938 + 2479TIP3 H123584 0.540 3.167 0.208 1.2007 -0.5251 1.7441 + 2479TIP3 H223585 0.424 3.152 0.304 -1.0419 0.8021 -0.6371 + 2480TIP3 OH223586 5.486 6.685 6.203 0.1690 0.2310 -0.0507 + 2480TIP3 H123587 5.517 6.626 6.272 2.3372 0.3618 -0.8290 + 2480TIP3 H223588 5.566 6.718 6.162 -0.9875 -0.2665 -3.0068 + 2481TIP3 OH223589 4.686 3.025 0.985 0.2439 0.5708 0.3285 + 2481TIP3 H123590 4.749 3.011 1.056 -1.4929 -2.2208 1.4844 + 2481TIP3 H223591 4.644 3.108 1.006 1.0341 0.6937 1.5219 + 2482TIP3 OH223592 0.377 5.275 0.162 0.2120 -0.3889 0.2454 + 2482TIP3 H123593 0.454 5.328 0.179 0.3149 -0.8769 1.4654 + 2482TIP3 H223594 0.324 5.327 0.102 0.5705 0.8330 0.9491 + 2483TIP3 OH223595 2.671 4.943 5.107 -0.5053 0.3666 0.1211 + 2483TIP3 H123596 2.729 4.868 5.117 -1.4083 -0.5060 -0.9298 + 2483TIP3 H223597 2.723 5.008 5.059 -0.3572 -0.3719 -0.7465 + 2484TIP3 OH223598 3.701 4.356 5.082 -0.0912 -0.4428 0.2507 + 2484TIP3 H123599 3.645 4.299 5.135 0.8596 -1.1154 0.5631 + 2484TIP3 H223600 3.743 4.414 5.145 -0.9912 0.5688 -0.0612 + 2485TIP3 OH223601 4.425 2.661 0.275 -0.3593 -0.0225 -0.3398 + 2485TIP3 H123602 4.437 2.566 0.286 0.8367 0.0675 -0.7106 + 2485TIP3 H223603 4.440 2.697 0.362 -1.7306 -0.2282 0.0116 + 2486TIP3 OH223604 2.994 4.050 0.935 -0.5490 0.1198 0.1546 + 2486TIP3 H123605 2.971 4.070 1.026 -0.6048 -2.0776 0.6669 + 2486TIP3 H223606 2.967 4.128 0.887 -1.6847 0.8454 1.8421 + 2487TIP3 OH223607 5.995 3.796 0.979 -0.0088 -0.1594 -0.3991 + 2487TIP3 H123608 6.024 3.769 1.067 0.5854 -0.3553 -0.6486 + 2487TIP3 H223609 5.906 3.828 0.992 -0.4272 -1.4387 0.0591 + 2488TIP3 OH223610 4.685 6.451 5.519 -0.7080 0.3190 0.4500 + 2488TIP3 H123611 4.620 6.447 5.589 0.5153 -1.2664 1.5427 + 2488TIP3 H223612 4.633 6.470 5.440 -2.1824 1.5464 1.6373 + 2489TIP3 OH223613 2.661 2.486 6.340 0.4329 -0.0637 -0.3113 + 2489TIP3 H123614 2.720 2.542 6.392 -0.4985 0.0758 0.6378 + 2489TIP3 H223615 2.622 2.546 6.276 2.5949 -0.4945 -2.1467 + 2490TIP3 OH223616 3.117 3.809 5.992 -0.5019 0.1021 0.0215 + 2490TIP3 H123617 3.062 3.886 6.009 0.0434 0.5783 -0.2952 + 2490TIP3 H223618 3.056 3.738 5.975 -1.0322 0.1932 1.4541 + 2491TIP3 OH223619 1.775 6.465 0.950 0.2207 0.3733 -0.0145 + 2491TIP3 H123620 1.791 6.538 1.009 -0.5014 0.6300 -0.1253 + 2491TIP3 H223621 1.827 6.393 0.986 0.8839 0.9176 0.1330 + 2492TIP3 OH223622 0.112 4.920 4.894 -0.5153 -0.1745 -0.2332 + 2492TIP3 H123623 0.193 4.941 4.940 -1.5277 1.7150 0.7826 + 2492TIP3 H223624 0.141 4.887 4.809 1.3146 0.6733 0.0132 + 2493TIP3 OH223625 2.210 6.546 6.393 -0.1710 -0.2614 -0.1054 + 2493TIP3 H123626 2.157 6.616 0.020 0.7584 0.2488 0.2649 + 2493TIP3 H223627 2.295 6.586 6.378 0.8299 -1.6804 1.4358 + 2494TIP3 OH223628 0.504 3.333 5.089 -0.0476 0.3198 0.3537 + 2494TIP3 H123629 0.569 3.359 5.024 0.8671 -1.9131 0.2756 + 2494TIP3 H223630 0.494 3.410 5.145 2.4148 0.8785 0.1386 + 2495TIP3 OH223631 2.390 5.630 5.717 0.2256 0.1770 -0.2092 + 2495TIP3 H123632 2.308 5.661 5.679 0.7147 0.7311 -0.8411 + 2495TIP3 H223633 2.439 5.594 5.643 1.3800 1.6670 -0.2245 + 2496TIP3 OH223634 1.941 6.120 5.795 -0.1478 0.2980 -0.3800 + 2496TIP3 H123635 1.938 6.134 5.700 0.7874 0.5975 -0.3704 + 2496TIP3 H223636 1.877 6.050 5.811 -0.1548 0.0968 -1.2540 + 2497TIP3 OH223637 4.571 3.649 0.751 0.6052 -0.1368 0.2169 + 2497TIP3 H123638 4.593 3.635 0.843 1.8907 1.1421 0.1429 + 2497TIP3 H223639 4.587 3.742 0.737 -0.3907 -0.1334 -1.1029 + 2498TIP3 OH223640 3.477 5.354 0.413 -0.2343 -0.0815 0.1834 + 2498TIP3 H123641 3.490 5.391 0.500 1.1031 -0.7427 0.3094 + 2498TIP3 H223642 3.424 5.276 0.428 -1.2977 0.6341 0.1911 + 2499TIP3 OH223643 2.479 0.546 0.082 0.1646 0.3003 0.3146 + 2499TIP3 H123644 2.396 0.567 0.039 0.8470 2.5789 -0.0643 + 2499TIP3 H223645 2.544 0.546 0.011 0.6343 -0.5401 0.7267 + 2500TIP3 OH223646 2.299 2.736 4.997 0.2534 0.3937 -0.2194 + 2500TIP3 H123647 2.258 2.800 4.939 -0.6010 1.0576 1.0644 + 2500TIP3 H223648 2.240 2.730 5.072 1.2796 -0.4833 0.5567 + 2501TIP3 OH223649 5.016 3.228 5.508 0.2331 -0.0757 -0.0159 + 2501TIP3 H123650 5.081 3.182 5.561 -0.8606 -0.6814 0.8334 + 2501TIP3 H223651 5.039 3.207 5.418 1.3868 -0.0311 0.2542 + 2502TIP3 OH223652 1.026 5.122 0.651 0.6696 0.5081 0.0856 + 2502TIP3 H123653 0.935 5.099 0.670 0.4399 2.1840 1.2521 + 2502TIP3 H223654 1.047 5.073 0.571 -0.5778 -1.4876 0.9004 + 2503TIP3 OH223655 2.618 6.632 0.593 -0.1680 0.6422 0.0231 + 2503TIP3 H123656 2.670 6.597 0.665 -0.6764 0.3363 0.2442 + 2503TIP3 H223657 2.628 6.569 0.522 1.0000 1.3544 -0.4713 + 2504TIP3 OH223658 3.992 2.982 1.402 -0.2022 0.4441 -0.3029 + 2504TIP3 H123659 3.999 3.075 1.420 1.3600 0.1726 0.6719 + 2504TIP3 H223660 4.069 2.943 1.444 -0.0578 -1.1182 -1.8816 + 2505TIP3 OH223661 2.553 2.795 5.825 0.0126 0.0419 -0.4509 + 2505TIP3 H123662 2.520 2.756 5.745 -1.6980 -0.6697 0.5400 + 2505TIP3 H223663 2.618 2.732 5.857 -0.1000 -0.2148 -0.7210 + 2506TIP3 OH223664 1.302 5.326 5.467 -0.0475 0.0643 0.0158 + 2506TIP3 H123665 1.345 5.269 5.532 -0.3062 -0.2328 -0.0679 + 2506TIP3 H223666 1.323 5.286 5.383 1.1133 1.0047 -0.1662 + 2507TIP3 OH223667 3.920 1.060 0.700 0.1426 0.3210 0.1168 + 2507TIP3 H123668 3.953 1.028 0.616 -1.0894 -0.5513 -0.0650 + 2507TIP3 H223669 3.973 1.013 0.765 0.3624 0.1756 -0.1614 + 2508TIP3 OH223670 4.342 3.120 5.543 0.0389 -0.3911 -0.0647 + 2508TIP3 H123671 4.259 3.158 5.515 0.2128 -0.4664 -0.6992 + 2508TIP3 H223672 4.386 3.191 5.590 -0.5735 -0.4892 0.6724 + 2509TIP3 OH223673 3.070 4.102 5.896 -0.1458 0.2047 0.2134 + 2509TIP3 H123674 3.013 4.142 5.831 1.2258 1.2026 -0.4242 + 2509TIP3 H223675 3.050 4.149 5.977 0.6353 1.4482 -0.2834 + 2510TIP3 OH223676 4.725 4.786 6.169 -0.7211 0.0204 0.1754 + 2510TIP3 H123677 4.729 4.796 6.074 -2.3432 1.5119 0.2269 + 2510TIP3 H223678 4.753 4.871 6.204 -1.1589 -0.1597 1.0023 + 2511TIP3 OH223679 1.653 0.289 5.767 0.0911 -0.6299 0.0518 + 2511TIP3 H123680 1.663 0.343 5.689 0.7078 -0.6542 0.1035 + 2511TIP3 H223681 1.604 0.213 5.738 0.4826 -0.7292 -0.3580 + 2512TIP3 OH223682 2.477 5.320 5.166 -0.1492 0.1206 -0.1256 + 2512TIP3 H123683 2.509 5.328 5.077 2.0811 1.3278 0.6997 + 2512TIP3 H223684 2.494 5.405 5.206 2.3415 -1.3928 2.4429 + 2513TIP3 OH223685 1.403 6.484 0.508 0.1757 -0.8848 -1.0779 + 2513TIP3 H123686 1.349 6.437 0.445 -0.9262 -0.3236 -0.5756 + 2513TIP3 H223687 1.370 6.455 0.594 -0.3428 0.5794 -0.7632 + 2514TIP3 OH223688 1.857 3.686 1.473 0.0503 -0.4094 -0.6697 + 2514TIP3 H123689 1.860 3.706 1.380 0.6850 -0.3831 -0.6481 + 2514TIP3 H223690 1.921 3.745 1.513 3.0958 -3.3420 -0.7710 + 2515TIP3 OH223691 3.284 2.972 2.011 0.1393 0.3200 0.2103 + 2515TIP3 H123692 3.275 3.053 1.961 1.1624 1.3550 1.6359 + 2515TIP3 H223693 3.322 2.910 1.949 -0.3583 1.0146 -0.8133 + 2516TIP3 OH223694 3.098 1.221 1.082 -0.8664 0.1284 0.2184 + 2516TIP3 H123695 3.027 1.250 1.140 -0.6949 0.8641 0.0727 + 2516TIP3 H223696 3.153 1.299 1.071 0.5350 -0.6823 1.1317 + 2517TIP3 OH223697 1.881 1.793 6.079 -0.4493 -0.3092 -0.2910 + 2517TIP3 H123698 1.919 1.837 6.002 -0.4837 -1.7905 -1.1896 + 2517TIP3 H223699 1.891 1.856 6.150 1.5294 0.2816 -1.0291 + 2518TIP3 OH223700 2.662 3.378 0.338 -0.2682 0.0190 0.7335 + 2518TIP3 H123701 2.591 3.314 0.327 0.0008 -0.3498 1.0992 + 2518TIP3 H223702 2.631 3.436 0.407 -0.2348 -0.1125 0.8595 + 2519TIP3 OH223703 2.649 3.887 4.785 -0.1399 -0.4255 -0.2120 + 2519TIP3 H123704 2.554 3.883 4.775 -0.4279 0.1227 1.9350 + 2519TIP3 H223705 2.671 3.812 4.841 0.5559 0.0949 0.2232 + 2520TIP3 OH223706 4.894 0.720 6.022 -0.0154 0.0448 -0.4491 + 2520TIP3 H123707 4.963 0.772 5.981 -0.7989 0.2252 -1.5726 + 2520TIP3 H223708 4.813 0.755 5.987 -0.5842 -1.7620 -1.0444 + 2521TIP3 OH223709 6.487 3.796 4.559 -0.1359 0.5780 -0.9185 + 2521TIP3 H123710 6.447 3.834 4.481 0.0728 0.9848 -0.8292 + 2521TIP3 H223711 6.446 3.710 4.567 -0.5656 0.7555 -1.1583 + 2522TIP3 OH223712 2.917 4.232 5.709 -0.0322 0.0535 0.7424 + 2522TIP3 H123713 2.923 4.255 5.616 -1.2878 -1.2685 0.2953 + 2522TIP3 H223714 2.827 4.204 5.720 -0.3244 1.5649 2.7242 + 2523TIP3 OH223715 1.302 2.618 1.002 0.4434 -0.2401 0.1725 + 2523TIP3 H123716 1.355 2.618 1.081 -1.1289 1.2293 1.2903 + 2523TIP3 H223717 1.345 2.681 0.944 0.7099 -0.1040 0.5147 + 2524TIP3 OH223718 6.277 0.460 1.052 -0.0904 0.9486 0.0536 + 2524TIP3 H123719 6.307 0.551 1.054 0.3008 0.8050 1.2046 + 2524TIP3 H223720 6.262 0.438 1.144 0.8021 -0.4742 -0.1214 + 2525TIP3 OH223721 2.515 1.132 0.597 0.2718 0.2096 -0.5460 + 2525TIP3 H123722 2.540 1.196 0.664 -1.1955 0.2467 -0.0017 + 2525TIP3 H223723 2.598 1.099 0.564 1.0390 0.9749 0.5386 + 2526TIP3 OH223724 4.270 5.393 0.886 0.2303 -0.4055 0.2435 + 2526TIP3 H123725 4.218 5.314 0.897 -0.2430 -0.3326 -1.1736 + 2526TIP3 H223726 4.350 5.377 0.935 0.2572 -1.8806 -0.2320 + 2527TIP3 OH223727 2.988 0.484 5.651 0.5535 -0.0875 -0.1427 + 2527TIP3 H123728 2.904 0.504 5.609 0.2688 1.5113 1.1053 + 2527TIP3 H223729 2.966 0.422 5.720 0.2846 0.7303 0.5243 + 2528TIP3 OH223730 4.726 2.542 0.543 0.7273 -0.2481 -0.1426 + 2528TIP3 H123731 4.797 2.579 0.490 1.2291 0.1778 0.8051 + 2528TIP3 H223732 4.673 2.493 0.481 0.6518 1.1818 -1.2667 + 2529TIP3 OH223733 5.924 0.438 5.709 -0.2390 -0.7824 -0.1165 + 2529TIP3 H123734 5.972 0.488 5.642 -0.9578 0.8164 0.5050 + 2529TIP3 H223735 5.834 0.435 5.677 -0.6168 0.1196 0.8064 + 2530TIP3 OH223736 4.590 4.679 0.995 -0.1449 -0.4305 -0.6819 + 2530TIP3 H123737 4.672 4.680 1.045 -0.5707 -0.3024 0.0317 + 2530TIP3 H223738 4.522 4.661 1.061 -0.6481 -0.9351 -1.3254 + 2531TIP3 OH223739 1.254 2.427 5.152 0.0000 0.4081 0.5558 + 2531TIP3 H123740 1.244 2.427 5.057 0.4386 -1.2492 0.4679 + 2531TIP3 H223741 1.181 2.374 5.185 1.2051 -1.1194 0.9017 + 2532TIP3 OH223742 2.730 3.696 4.946 -1.2335 -0.0094 -0.2759 + 2532TIP3 H123743 2.788 3.643 5.001 0.6425 0.9140 -1.2389 + 2532TIP3 H223744 2.658 3.638 4.923 -1.4933 -0.7658 2.1617 + 2533TIP3 OH223745 1.592 1.674 1.661 -0.0079 0.5955 0.3828 + 2533TIP3 H123746 1.558 1.612 1.725 1.5397 0.2340 0.8927 + 2533TIP3 H223747 1.660 1.625 1.614 2.0363 2.1551 1.5371 + 2534TIP3 OH223748 3.644 2.758 1.169 -0.2347 0.1716 -0.5425 + 2534TIP3 H123749 3.552 2.783 1.155 0.2261 1.6585 -1.1984 + 2534TIP3 H223750 3.676 2.822 1.232 0.2896 -0.4916 -0.1343 + 2535TIP3 OH223751 2.365 1.292 0.900 0.5626 -0.2550 0.5480 + 2535TIP3 H123752 2.309 1.214 0.899 1.5283 -0.9881 -1.6677 + 2535TIP3 H223753 2.452 1.259 0.918 0.6694 0.6080 1.7314 + 2536TIP3 OH223754 0.419 1.824 0.883 0.2764 -0.3500 -0.0171 + 2536TIP3 H123755 0.429 1.915 0.855 -1.4229 -0.1278 -0.0247 + 2536TIP3 H223756 0.455 1.822 0.972 -0.5862 0.5888 0.3725 + 2537TIP3 OH223757 3.343 1.350 1.988 0.2702 0.1698 0.2114 + 2537TIP3 H123758 3.373 1.262 2.012 -1.1842 0.2978 2.9302 + 2537TIP3 H223759 3.254 1.336 1.956 0.4977 0.5432 -0.6017 + 2538TIP3 OH223760 4.283 4.784 5.393 -0.6137 0.2354 0.0617 + 2538TIP3 H123761 4.303 4.744 5.478 0.2598 -1.1801 -0.7612 + 2538TIP3 H223762 4.368 4.812 5.360 -0.7824 -0.2825 -0.8361 + 2539TIP3 OH223763 3.881 0.767 0.423 -0.7523 0.7522 -0.2169 + 2539TIP3 H123764 3.805 0.816 0.454 -1.0714 1.0580 -1.4297 + 2539TIP3 H223765 3.941 0.834 0.390 -0.5147 0.4205 -0.4630 + 2540TIP3 OH223766 2.029 5.515 0.592 0.0149 -0.1749 0.0878 + 2540TIP3 H123767 1.945 5.546 0.628 0.9048 0.7386 1.4530 + 2540TIP3 H223768 2.065 5.460 0.661 0.5697 -0.5413 -0.4853 + 2541TIP3 OH223769 0.881 1.927 0.203 -0.0332 -0.1481 0.4544 + 2541TIP3 H123770 0.867 1.912 0.297 1.6763 -1.3253 0.5667 + 2541TIP3 H223771 0.897 2.021 0.196 0.4280 -0.1366 1.4397 + 2542TIP3 OH223772 2.346 6.089 4.842 0.0729 0.3046 0.4424 + 2542TIP3 H123773 2.403 6.145 4.789 -1.0605 1.2954 0.2124 + 2542TIP3 H223774 2.311 6.025 4.780 0.4787 0.0656 0.4608 + 2543TIP3 OH223775 0.035 6.138 4.595 0.0109 -0.4897 -0.0673 + 2543TIP3 H123776 0.010 6.052 4.561 0.6376 -0.9136 0.5066 + 2543TIP3 H223777 0.085 6.178 4.525 1.2755 -1.3423 0.3151 + 2544TIP3 OH223778 1.479 5.728 0.129 -0.4243 -0.1510 0.4604 + 2544TIP3 H123779 1.412 5.709 0.194 0.7017 -3.5645 0.7832 + 2544TIP3 H223780 1.434 5.720 0.045 -1.1784 1.2819 0.6845 + 2545TIP3 OH223781 1.298 1.106 0.496 0.5001 -0.3508 0.0865 + 2545TIP3 H123782 1.336 1.180 0.543 0.9105 -1.5216 1.6774 + 2545TIP3 H223783 1.209 1.099 0.530 1.1989 -1.9765 1.6883 + 2546TIP3 OH223784 5.344 4.300 5.545 -0.1140 0.0700 0.8263 + 2546TIP3 H123785 5.377 4.264 5.463 0.6601 0.6533 0.8682 + 2546TIP3 H223786 5.295 4.378 5.519 0.6945 0.6338 0.9574 + 2547TIP3 OH223787 0.704 6.679 0.100 0.0027 -0.1716 -0.0803 + 2547TIP3 H123788 0.663 6.596 0.125 -0.7704 0.7940 2.1208 + 2547TIP3 H223789 0.797 6.658 0.092 -0.2860 -1.4070 -0.3312 + 2548TIP3 OH223790 4.378 2.095 0.986 0.0930 0.0317 0.3806 + 2548TIP3 H123791 4.373 2.160 1.056 -2.0874 0.6127 -0.2077 + 2548TIP3 H223792 4.421 2.020 1.025 -0.5879 0.5393 2.2048 + 2549TIP3 OH223793 3.000 0.142 6.135 0.2370 0.6916 0.4356 + 2549TIP3 H123794 3.026 0.229 6.165 0.6005 0.6131 0.3576 + 2549TIP3 H223795 3.002 0.147 6.040 -2.1738 1.3174 0.3390 + 2550TIP3 OH223796 5.359 6.890 1.074 -0.1646 0.5705 0.1714 + 2550TIP3 H123797 5.358 6.837 1.154 -0.1834 -0.6778 -0.6341 + 2550TIP3 H223798 5.267 6.913 1.060 -0.3290 -0.2047 -0.1081 + 2551TIP3 OH223799 0.829 4.991 5.025 -0.2731 0.4722 -0.1612 + 2551TIP3 H123800 0.851 5.003 5.117 -1.1882 0.7198 0.0425 + 2551TIP3 H223801 0.852 4.900 5.006 -0.2738 0.3600 0.3683 + 2552TIP3 OH223802 0.962 5.595 6.294 0.3593 0.0917 -0.0995 + 2552TIP3 H123803 0.978 5.507 6.330 0.9537 0.4348 0.4951 + 2552TIP3 H223804 0.876 5.619 6.329 0.0292 -0.3931 -0.5569 + 2553TIP3 OH223805 5.689 4.939 4.332 -0.1496 -0.2221 -0.2473 + 2553TIP3 H123806 5.732 5.014 4.292 1.4552 -1.1756 -0.4098 + 2553TIP3 H223807 5.640 4.898 4.261 0.2148 -0.1740 -0.5296 + 2554TIP3 OH223808 0.774 5.282 0.595 -0.0888 0.3882 0.2509 + 2554TIP3 H123809 0.760 5.187 0.605 -0.6271 0.2230 -1.7081 + 2554TIP3 H223810 0.713 5.322 0.657 -0.4367 -0.5462 0.5300 + 2555TIP3 OH223811 1.507 6.061 4.981 0.6388 0.3336 -0.0459 + 2555TIP3 H123812 1.467 5.975 4.963 0.3611 0.1882 1.1662 + 2555TIP3 H223813 1.578 6.068 4.918 -0.0862 -0.2681 -0.9564 + 2556TIP3 OH223814 5.993 6.779 4.761 0.1655 -0.0905 0.5596 + 2556TIP3 H123815 6.074 6.796 4.713 -0.5160 1.9371 0.0258 + 2556TIP3 H223816 5.977 6.685 4.749 0.8291 0.0438 -1.8870 + 2557TIP3 OH223817 1.274 3.679 5.070 -0.0654 0.3731 0.0355 + 2557TIP3 H123818 1.328 3.707 4.996 0.7655 0.2960 0.6120 + 2557TIP3 H223819 1.283 3.583 5.071 -1.0533 0.2579 -0.5015 + 2558TIP3 OH223820 4.977 5.947 0.907 0.1952 -0.4432 0.6065 + 2558TIP3 H123821 4.944 5.874 0.854 0.2385 0.8696 -1.3402 + 2558TIP3 H223822 4.899 5.979 0.953 -0.1263 -0.7789 0.3141 + 2559TIP3 OH223823 6.022 1.194 5.674 0.4539 -0.0511 -0.3346 + 2559TIP3 H123824 6.017 1.196 5.769 0.5894 1.4120 -0.3457 + 2559TIP3 H223825 5.931 1.195 5.645 0.3870 2.4232 -0.2242 + 2560TIP3 OH223826 0.434 2.683 6.331 0.2157 -0.6597 -0.0239 + 2560TIP3 H123827 0.462 2.630 6.256 0.6786 -0.2208 -0.1696 + 2560TIP3 H223828 0.493 2.656 6.401 -0.7746 -1.6978 0.4420 + 2561TIP3 OH223829 1.541 4.675 0.880 -0.1666 0.4268 -0.2503 + 2561TIP3 H123830 1.615 4.700 0.935 0.0490 0.5029 -0.5754 + 2561TIP3 H223831 1.522 4.752 0.827 1.0410 -0.3310 -1.8613 + 2562TIP3 OH223832 1.290 2.887 6.147 -0.5924 -0.5689 0.3319 + 2562TIP3 H123833 1.235 2.870 6.224 -1.1752 -1.2837 -0.2327 + 2562TIP3 H223834 1.304 2.982 6.149 0.2850 -0.6817 1.9010 + 2563TIP3 OH223835 2.556 0.982 5.559 0.1850 0.5921 0.0113 + 2563TIP3 H123836 2.594 0.936 5.484 -1.0408 -0.8181 0.1916 + 2563TIP3 H223837 2.594 1.070 5.556 1.6698 -0.0420 -1.0922 + 2564TIP3 OH223838 4.529 0.527 0.403 -1.0733 -0.6615 -0.4298 + 2564TIP3 H123839 4.479 0.585 0.461 0.0624 -0.6390 0.5470 + 2564TIP3 H223840 4.585 0.476 0.462 -0.6480 -1.3803 -1.4319 + 2565TIP3 OH223841 3.835 6.104 6.197 0.0012 0.4508 -0.2042 + 2565TIP3 H123842 3.902 6.089 6.130 -0.1417 -0.0304 -0.2446 + 2565TIP3 H223843 3.884 6.118 6.278 0.1555 -1.4237 0.0791 + 2566TIP3 OH223844 5.071 0.847 1.225 -0.3970 0.2875 -0.0836 + 2566TIP3 H123845 5.150 0.814 1.268 -0.2207 1.5502 0.5855 + 2566TIP3 H223846 5.003 0.844 1.293 -0.8000 -0.2770 -0.5014 + 2567TIP3 OH223847 0.008 1.856 6.266 -0.2338 0.3432 0.6098 + 2567TIP3 H123848 6.902 1.930 6.324 0.4739 0.8986 0.1740 + 2567TIP3 H223849 0.036 1.897 6.184 1.2851 -0.3797 0.7433 + 2568TIP3 OH223850 5.901 5.951 6.024 -0.2043 -0.6840 -0.1462 + 2568TIP3 H123851 5.837 6.004 6.071 -0.4908 -0.1245 -1.1330 + 2568TIP3 H223852 5.954 6.015 5.976 0.1799 -1.2302 -0.4659 + 2569TIP3 OH223853 3.696 6.756 0.141 -0.0082 0.0773 -0.0482 + 2569TIP3 H123854 3.689 6.851 0.150 -2.3606 0.1095 -1.5762 + 2569TIP3 H223855 3.776 6.742 0.090 0.7306 1.1475 0.7716 + 2570TIP3 OH223856 2.358 2.494 1.348 -0.3213 -0.2547 -0.3894 + 2570TIP3 H123857 2.449 2.500 1.377 -0.1028 2.5438 -1.2817 + 2570TIP3 H223858 2.330 2.407 1.375 2.9451 -1.7031 -1.1024 + 2571TIP3 OH223859 5.967 2.422 5.728 0.1346 -0.1172 0.6209 + 2571TIP3 H123860 5.895 2.396 5.786 0.0023 -0.6848 0.2170 + 2571TIP3 H223861 6.012 2.339 5.709 0.4034 0.1198 0.2232 + 2572TIP3 OH223862 5.216 0.326 0.278 0.6787 0.2936 -0.5233 + 2572TIP3 H123863 5.307 0.306 0.301 0.5566 -0.5647 -0.7387 + 2572TIP3 H223864 5.170 0.328 0.362 0.6470 -0.6671 -0.4966 + 2573TIP3 OH223865 4.073 2.167 5.474 0.2658 1.0791 0.0090 + 2573TIP3 H123866 4.014 2.101 5.438 1.4174 0.1578 -0.2914 + 2573TIP3 H223867 4.153 2.118 5.493 0.8724 2.2485 0.5498 + 2574TIP3 OH223868 0.454 3.345 6.207 -0.0778 -0.3774 -0.2261 + 2574TIP3 H123869 0.524 3.282 6.224 -0.3644 -1.5472 -2.8817 + 2574TIP3 H223870 0.482 3.390 6.127 -1.1337 1.0134 0.1675 + 2575TIP3 OH223871 0.920 1.138 0.326 0.3325 0.5696 0.5070 + 2575TIP3 H123872 0.973 1.143 0.246 0.0500 3.6468 0.3887 + 2575TIP3 H223873 0.842 1.090 0.300 0.2288 1.5493 -1.1241 + 2576TIP3 OH223874 1.762 3.127 5.953 -0.4314 0.4483 -0.1877 + 2576TIP3 H123875 1.838 3.070 5.966 -1.6880 -1.3260 -0.2231 + 2576TIP3 H223876 1.786 3.183 5.879 -0.5795 -2.8641 -2.9936 + 2577TIP3 OH223877 3.352 6.889 6.048 -0.6191 -0.6255 0.8184 + 2577TIP3 H123878 3.425 0.014 6.001 -2.7012 -0.1049 -2.2685 + 2577TIP3 H223879 3.301 0.047 6.081 -0.1761 -0.9714 2.3257 + 2578TIP3 OH223880 5.903 4.154 0.462 -0.2121 -0.0301 -0.2245 + 2578TIP3 H123881 5.954 4.180 0.538 1.3885 1.5143 -1.7168 + 2578TIP3 H223882 5.961 4.094 0.413 -0.3518 0.6436 -1.2502 + 2579TIP3 OH223883 0.778 1.257 1.115 0.3964 0.4520 -0.3401 + 2579TIP3 H123884 0.706 1.292 1.167 0.7885 0.6643 0.0643 + 2579TIP3 H223885 0.761 1.289 1.026 0.3393 1.0339 -0.1229 + 2580TIP3 OH223886 6.041 6.883 0.220 -0.5819 -0.1003 0.2951 + 2580TIP3 H123887 6.120 0.014 0.251 -0.4475 0.5185 -0.9161 + 2580TIP3 H223888 6.069 6.840 0.140 -1.6759 0.8107 -0.6064 + 2581TIP3 OH223889 4.543 3.381 6.346 0.3421 0.2301 0.3930 + 2581TIP3 H123890 4.527 3.410 0.023 -2.5436 0.7308 -0.1801 + 2581TIP3 H223891 4.518 3.289 6.345 0.7789 0.1110 0.1957 + 2582TIP3 OH223892 3.706 1.634 0.048 0.6030 -0.0918 -0.1380 + 2582TIP3 H123893 3.669 1.664 6.378 -0.6305 -0.1347 0.3838 + 2582TIP3 H223894 3.658 1.682 0.115 2.3300 0.7695 0.5575 + 2583TIP3 OH223895 1.389 4.957 6.112 0.0498 0.2601 0.1150 + 2583TIP3 H123896 1.361 4.921 6.028 -0.0954 2.2317 -0.7494 + 2583TIP3 H223897 1.469 4.909 6.133 0.3102 -0.0144 -1.3574 + 2584TIP3 OH223898 0.573 2.828 0.947 0.2550 0.6238 0.0227 + 2584TIP3 H123899 0.521 2.883 1.005 -1.7303 1.3876 -2.2921 + 2584TIP3 H223900 0.530 2.742 0.950 -1.3522 1.2857 -1.9794 + 2585TIP3 OH223901 3.243 2.081 0.856 -0.1240 -0.2326 -0.0776 + 2585TIP3 H123902 3.279 2.168 0.872 0.7103 -0.0540 -2.4308 + 2585TIP3 H223903 3.250 2.070 0.761 -1.4829 -2.3338 0.0013 + 2586TIP3 OH223904 2.081 0.460 1.689 -0.1552 0.3383 0.3481 + 2586TIP3 H123905 2.144 0.468 1.761 -0.5352 -0.7729 0.8371 + 2586TIP3 H223906 2.071 0.365 1.677 -0.7389 0.5080 -0.6098 + 2587TIP3 OH223907 5.030 6.552 1.321 0.3325 -0.0481 -0.8105 + 2587TIP3 H123908 5.056 6.625 1.377 0.3940 -1.5821 1.2732 + 2587TIP3 H223909 5.108 6.498 1.312 0.5081 0.4531 -2.9884 + 2588TIP3 OH223910 5.825 2.768 1.377 0.3689 0.3255 -0.1825 + 2588TIP3 H123911 5.867 2.848 1.407 0.4896 0.9682 -1.9372 + 2588TIP3 H223912 5.843 2.704 1.446 -0.3026 1.9399 1.5893 + 2589TIP3 OH223913 0.690 0.455 6.017 -0.6213 0.3634 0.4808 + 2589TIP3 H123914 0.706 0.506 5.938 -1.9018 1.1983 0.7318 + 2589TIP3 H223915 0.681 0.365 5.986 -0.4436 0.5911 -0.2351 + 2590TIP3 OH223916 6.801 5.617 4.428 0.0534 -0.6181 -0.4271 + 2590TIP3 H123917 6.789 5.523 4.436 1.7351 -0.7494 1.3418 + 2590TIP3 H223918 6.727 5.655 4.476 0.5246 -1.1114 0.7240 + 2591TIP3 OH223919 1.893 4.743 1.076 -0.4955 -0.1516 -0.1704 + 2591TIP3 H123920 1.939 4.672 1.120 0.5274 -0.1032 -1.0977 + 2591TIP3 H223921 1.808 4.746 1.118 -0.2554 -1.3682 0.4681 + 2592TIP3 OH223922 1.379 2.833 0.415 -0.0874 0.4554 0.5230 + 2592TIP3 H123923 1.337 2.756 0.378 0.4309 -0.2152 1.2975 + 2592TIP3 H223924 1.361 2.827 0.509 1.2603 0.4440 0.7956 + 2593TIP3 OH223925 4.236 5.912 1.483 -0.1168 0.5812 0.0504 + 2593TIP3 H123926 4.222 5.998 1.522 0.0051 -0.4192 2.4555 + 2593TIP3 H223927 4.327 5.914 1.453 0.3290 0.8471 1.3679 + 2594TIP3 OH223928 5.048 2.000 5.935 -0.6179 -0.6099 -0.2650 + 2594TIP3 H123929 5.102 1.921 5.932 0.8110 0.3033 0.3696 + 2594TIP3 H223930 5.028 2.012 6.028 3.0062 2.1659 0.3928 + 2595TIP3 OH223931 5.179 5.182 4.298 0.2448 -0.1395 0.6413 + 2595TIP3 H123932 5.228 5.102 4.313 0.8199 0.2875 1.0973 + 2595TIP3 H223933 5.089 5.160 4.321 0.1943 -0.9389 -0.2339 + 2596TIP3 OH223934 2.009 2.758 4.724 0.0833 0.4615 -1.1786 + 2596TIP3 H123935 2.068 2.786 4.654 1.3416 -1.5260 -1.0146 + 2596TIP3 H223936 2.042 2.802 4.802 1.9824 -1.2233 -0.9307 + 2597TIP3 OH223937 1.869 1.929 5.069 0.5234 -0.3973 -0.4029 + 2597TIP3 H123938 1.957 1.957 5.042 1.0817 -1.9826 -0.3311 + 2597TIP3 H223939 1.848 1.855 5.012 -0.0206 -1.1453 0.7203 + 2598TIP3 OH223940 4.101 1.068 6.164 -0.5519 0.0009 0.8102 + 2598TIP3 H123941 4.110 1.161 6.147 -0.4870 -0.0677 0.4635 + 2598TIP3 H223942 4.008 1.049 6.151 -0.2596 -0.3448 -0.9969 + 2599TIP3 OH223943 3.000 4.099 0.276 0.1320 -0.0475 -0.2024 + 2599TIP3 H123944 3.087 4.097 0.317 -0.2153 -1.6180 0.5491 + 2599TIP3 H223945 2.939 4.081 0.347 -0.7337 0.1006 -0.8888 + 2600TIP3 OH223946 5.727 2.815 0.100 0.6866 0.2612 0.4340 + 2600TIP3 H123947 5.791 2.841 0.034 0.7988 -1.2193 -0.0831 + 2600TIP3 H223948 5.642 2.827 0.059 0.5578 2.5256 1.2284 + 2601TIP3 OH223949 1.359 1.197 0.187 0.1659 -0.5581 -0.3399 + 2601TIP3 H123950 1.384 1.203 0.279 2.9834 0.5357 -1.0539 + 2601TIP3 H223951 1.403 1.118 0.156 -1.1540 -1.1833 -0.6924 + 2602TIP3 OH223952 3.467 3.258 0.435 -0.0180 0.0557 -0.4062 + 2602TIP3 H123953 3.562 3.268 0.438 0.0159 0.2626 -1.7039 + 2602TIP3 H223954 3.437 3.289 0.520 1.1480 -0.9382 0.4179 + 2603TIP3 OH223955 1.466 6.037 0.308 -0.2220 -0.2783 0.6956 + 2603TIP3 H123956 1.503 5.995 0.385 1.7275 -1.0876 -0.5916 + 2603TIP3 H223957 1.536 6.093 0.274 -1.0093 0.0396 -0.5060 + 2604TIP3 OH223958 2.306 3.645 0.316 0.1480 -0.0956 -0.0454 + 2604TIP3 H123959 2.272 3.695 0.242 -0.3074 -0.2425 0.0583 + 2604TIP3 H223960 2.242 3.574 0.328 -0.8818 1.0358 1.7278 + 2605TIP3 OH223961 0.767 4.046 0.885 0.3921 0.1433 0.3055 + 2605TIP3 H123962 0.827 4.077 0.953 1.6686 -0.1897 -0.6510 + 2605TIP3 H223963 0.822 4.003 0.821 -0.8945 -0.3212 -0.5344 + 2606TIP3 OH223964 5.599 3.619 4.456 -0.0627 -0.2855 0.7373 + 2606TIP3 H123965 5.647 3.685 4.405 -0.7250 -0.2101 0.1937 + 2606TIP3 H223966 5.647 3.538 4.440 1.2655 0.1670 2.0817 + 2607TIP3 OH223967 0.775 0.071 5.544 0.0081 0.3416 -0.3674 + 2607TIP3 H123968 0.779 6.892 5.523 -0.5298 0.4696 -1.0819 + 2607TIP3 H223969 0.764 0.074 5.639 1.6953 -0.2768 -0.1217 + 2608TIP3 OH223970 3.079 3.165 5.272 0.0408 -0.0518 0.1524 + 2608TIP3 H123971 3.084 3.242 5.214 1.5022 2.5634 3.4132 + 2608TIP3 H223972 3.168 3.132 5.275 0.2518 0.5604 1.6517 + 2609TIP3 OH223973 1.241 2.504 6.066 -0.1214 0.0509 -0.7338 + 2609TIP3 H123974 1.244 2.414 6.097 -0.9885 0.1925 -0.1950 + 2609TIP3 H223975 1.319 2.545 6.102 0.3997 -0.5373 -1.1741 + 2610TIP3 OH223976 5.310 0.497 5.666 0.4874 0.2044 -0.6454 + 2610TIP3 H123977 5.352 0.523 5.584 1.5087 -0.1415 -0.2487 + 2610TIP3 H223978 5.367 0.533 5.734 -1.0132 1.5880 -0.0502 + 2611TIP3 OH223979 6.041 2.770 1.690 -0.1557 -0.1327 0.2382 + 2611TIP3 H123980 5.967 2.723 1.651 1.1254 -1.2952 -0.9101 + 2611TIP3 H223981 6.061 2.721 1.769 -0.4647 0.0586 0.4387 + 2612TIP3 OH223982 3.177 2.353 1.353 -0.2670 -0.1856 -0.3010 + 2612TIP3 H123983 3.268 2.366 1.376 0.4729 0.1947 -3.0329 + 2612TIP3 H223984 3.145 2.287 1.414 2.6864 -2.5709 -1.0872 + 2613TIP3 OH223985 5.224 1.631 0.902 -0.2491 0.2303 -0.0117 + 2613TIP3 H123986 5.205 1.723 0.883 -3.1195 -0.1510 0.4924 + 2613TIP3 H223987 5.250 1.631 0.994 0.9140 0.6212 -0.3191 + 2614TIP3 OH223988 3.755 5.364 5.622 0.0926 -0.0581 0.8356 + 2614TIP3 H123989 3.671 5.340 5.582 0.1351 -1.0111 1.2934 + 2614TIP3 H223990 3.737 5.366 5.716 0.4486 0.3094 0.8977 + 2615TIP3 OH223991 2.356 0.021 0.980 -0.7715 -0.3881 -0.8345 + 2615TIP3 H123992 2.339 0.013 1.074 1.9216 -0.2670 -0.2782 + 2615TIP3 H223993 2.372 6.847 0.951 0.1142 -0.2365 -0.8140 + 2616TIP3 OH223994 4.283 3.644 5.465 -0.6769 0.5184 -0.1831 + 2616TIP3 H123995 4.300 3.558 5.426 -1.7802 0.5926 -0.8781 + 2616TIP3 H223996 4.200 3.632 5.511 -0.3567 0.9682 0.5261 + 2617TIP3 OH223997 3.447 1.088 1.982 -0.4739 -0.1773 0.5663 + 2617TIP3 H123998 3.442 1.027 2.056 0.7572 -2.2573 -0.9539 + 2617TIP3 H223999 3.389 1.051 1.916 0.2260 0.3498 -0.3619 + 2618TIP3 OH224000 6.435 6.521 0.006 0.0346 -0.2983 -0.6137 + 2618TIP3 H124001 6.509 6.551 0.060 0.6128 -0.7895 -1.1146 + 2618TIP3 H224002 6.359 6.527 0.064 0.5277 -0.1352 0.0299 + 2619TIP3 OH224003 0.817 0.670 1.054 0.1498 0.1102 -0.7207 + 2619TIP3 H124004 0.727 0.653 1.083 -0.2039 -0.6948 -2.1670 + 2619TIP3 H224005 0.844 0.747 1.103 -1.0364 -0.1107 0.3458 + 2620TIP3 OH224006 2.349 2.209 6.379 0.5276 -0.6447 -0.2120 + 2620TIP3 H124007 2.255 2.215 6.395 0.4180 -2.9079 0.4117 + 2620TIP3 H224008 2.379 2.138 0.024 2.7232 0.3434 -0.0225 + 2621TIP3 OH224009 2.357 3.240 5.331 0.1677 1.0109 0.2613 + 2621TIP3 H124010 2.302 3.312 5.362 -2.2361 0.2644 -1.9132 + 2621TIP3 H224011 2.424 3.282 5.277 -0.5725 1.6914 -0.1425 + 2622TIP3 OH224012 0.787 0.200 0.606 -0.0215 -0.2648 0.0619 + 2622TIP3 H124013 0.711 0.142 0.595 -0.6854 0.7010 -0.6625 + 2622TIP3 H224014 0.749 0.285 0.626 0.8761 0.2427 -0.3493 + 2623TIP3 OH224015 4.379 3.681 0.129 -0.0855 -0.1921 0.2923 + 2623TIP3 H124016 4.378 3.751 0.194 -2.9064 0.2282 -0.0945 + 2623TIP3 H224017 4.416 3.605 0.175 -0.1909 0.6139 1.7554 + 2624TIP3 OH224018 1.407 4.003 5.221 -0.1717 -0.9796 -0.6767 + 2624TIP3 H124019 1.349 3.969 5.152 1.1271 -0.6329 -1.9850 + 2624TIP3 H224020 1.357 4.074 5.261 -0.2016 0.1870 -2.6493 + 2625TIP3 OH224021 1.813 5.697 5.887 0.1133 0.6218 -0.1156 + 2625TIP3 H124022 1.793 5.685 5.980 2.2532 0.8671 0.4346 + 2625TIP3 H224023 1.873 5.625 5.866 1.8759 2.1194 -0.5160 + 2626TIP3 OH224024 4.534 6.352 0.690 -0.2637 0.2811 -0.3063 + 2626TIP3 H124025 4.485 6.336 0.771 0.0900 -2.2913 -0.5349 + 2626TIP3 H224026 4.625 6.333 0.713 -0.0028 0.6040 -1.0400 + 2627TIP3 OH224027 3.627 4.568 0.715 0.0972 -0.8378 -0.1062 + 2627TIP3 H124028 3.536 4.576 0.686 0.6608 -0.4317 -1.8695 + 2627TIP3 H224029 3.637 4.635 0.783 -1.1318 -1.4678 0.7327 + 2628TIP3 OH224030 0.309 4.343 1.515 -0.0881 0.4898 -0.2289 + 2628TIP3 H124031 0.330 4.405 1.445 0.0500 -0.0580 -0.6789 + 2628TIP3 H224032 0.393 4.300 1.535 -0.6482 -1.4608 -1.7899 + 2629TIP3 OH224033 5.202 1.223 4.716 -0.2090 0.2303 0.4360 + 2629TIP3 H124034 5.155 1.177 4.785 -0.3320 -1.0306 -0.4608 + 2629TIP3 H224035 5.240 1.154 4.663 0.1901 1.1882 -0.5581 + 2630TIP3 OH224036 3.308 0.735 1.238 0.0402 0.3671 0.1736 + 2630TIP3 H124037 3.262 0.756 1.157 0.7951 -0.4321 -0.4703 + 2630TIP3 H224038 3.253 0.671 1.282 -1.6956 2.6719 1.5939 + 2631TIP3 OH224039 3.595 2.573 0.515 -0.0191 0.1380 1.1511 + 2631TIP3 H124040 3.504 2.558 0.542 -1.1012 2.5175 -0.7479 + 2631TIP3 H224041 3.601 2.668 0.505 1.4556 -0.1734 -2.5819 + 2632TIP3 OH224042 4.721 2.996 6.269 -0.1268 0.0869 -0.4194 + 2632TIP3 H124043 4.782 3.006 6.196 -0.5141 -1.2732 -0.9511 + 2632TIP3 H224044 4.761 2.931 6.326 -0.9291 -0.6357 -0.6486 + 2633TIP3 OH224045 2.627 1.816 0.291 0.0445 0.0763 0.1853 + 2633TIP3 H124046 2.649 1.723 0.283 1.1939 0.4914 -2.6306 + 2633TIP3 H224047 2.549 1.817 0.346 0.5743 -2.4479 1.1289 + 2634TIP3 OH224048 0.157 2.780 1.473 0.3908 -0.0685 0.1478 + 2634TIP3 H124049 0.105 2.737 1.541 -1.6602 0.7515 -0.8265 + 2634TIP3 H224050 0.136 2.872 1.481 2.7583 0.5166 0.5399 + 2635TIP3 OH224051 1.947 5.022 0.372 0.1415 0.0862 0.0864 + 2635TIP3 H124052 2.026 5.019 0.426 0.2898 -0.3309 -0.1473 + 2635TIP3 H224053 1.905 5.104 0.396 0.9268 0.5840 -0.1785 + 2636TIP3 OH224054 2.779 6.474 0.751 0.3520 0.7249 0.3649 + 2636TIP3 H124055 2.854 6.435 0.795 -0.3218 0.0187 0.9144 + 2636TIP3 H224056 2.709 6.409 0.760 -0.1180 1.0443 -0.7819 + 2637TIP3 OH224057 6.415 2.585 0.767 0.4601 0.7002 -0.1408 + 2637TIP3 H124058 6.334 2.545 0.799 -0.0621 0.0278 -2.1559 + 2637TIP3 H224059 6.463 2.513 0.725 1.4710 1.3692 -0.1788 + 2638TIP3 OH224060 3.560 4.919 6.087 -0.2027 0.7457 -0.4884 + 2638TIP3 H124061 3.468 4.895 6.088 0.1807 -0.8146 -0.6773 + 2638TIP3 H224062 3.591 4.891 6.001 0.3522 1.6856 -0.6074 + 2639TIP3 OH224063 4.521 3.497 4.862 -1.0919 -0.3557 -0.1938 + 2639TIP3 H124064 4.559 3.585 4.869 0.0606 -0.8412 -0.1364 + 2639TIP3 H224065 4.479 3.482 4.946 -2.5221 0.6640 -0.6767 + 2640TIP3 OH224066 1.437 3.208 0.851 0.1314 -0.1689 -0.6176 + 2640TIP3 H124067 1.366 3.164 0.899 0.0265 -0.6116 -1.1634 + 2640TIP3 H224068 1.480 3.262 0.917 0.0456 -0.8342 0.0063 + 2641TIP3 OH224069 1.240 5.943 5.260 0.2761 0.7428 0.3541 + 2641TIP3 H124070 1.314 5.977 5.310 2.1931 0.5953 -2.1767 + 2641TIP3 H224071 1.222 6.011 5.195 1.6148 -1.2802 -2.3005 + 2642TIP3 OH224072 1.321 2.595 0.299 -0.4490 -0.0361 0.2327 + 2642TIP3 H124073 1.274 2.577 0.218 -1.5700 1.5295 0.4749 + 2642TIP3 H224074 1.305 2.518 0.354 0.7867 -1.3613 -1.1902 + 2643TIP3 OH224075 6.092 2.836 5.032 -0.4681 0.2533 -0.2268 + 2643TIP3 H124076 6.186 2.828 5.045 -0.5013 -0.5949 -0.4518 + 2643TIP3 H224077 6.063 2.892 5.104 0.1007 -0.0933 0.2867 + 2644TIP3 OH224078 5.521 4.068 5.367 -0.8178 -0.0141 0.1613 + 2644TIP3 H124079 5.563 3.983 5.372 -0.0738 0.2611 -0.9841 + 2644TIP3 H224080 5.455 4.058 5.298 -0.9451 0.2526 0.2411 + 2645TIP3 OH224081 0.270 4.674 4.355 0.6686 0.1627 0.3417 + 2645TIP3 H124082 0.324 4.649 4.279 0.2164 1.0132 -0.2773 + 2645TIP3 H224083 0.332 4.711 4.417 0.9352 0.2460 0.0331 + 2646TIP3 OH224084 5.937 5.713 1.205 0.1638 0.4706 0.4204 + 2646TIP3 H124085 5.857 5.673 1.238 -0.1824 -0.4603 -1.3790 + 2646TIP3 H224086 6.007 5.674 1.257 -0.2622 -1.7761 -0.5425 + 2647TIP3 OH224087 6.860 1.186 0.584 0.0172 -0.7432 0.1929 + 2647TIP3 H124088 6.818 1.259 0.538 -0.2341 -0.6649 0.5417 + 2647TIP3 H224089 0.038 1.201 0.574 -0.0281 -0.9762 -0.6877 + 2648TIP3 OH224090 1.567 6.514 0.281 0.0041 0.1100 0.2950 + 2648TIP3 H124091 1.503 6.551 0.342 1.2432 1.3523 0.9152 + 2648TIP3 H224092 1.648 6.562 0.300 0.2620 1.1223 -2.8655 + 2649TIP3 OH224093 5.835 4.835 4.537 0.4873 0.0339 0.4598 + 2649TIP3 H124094 5.846 4.745 4.506 0.0311 -0.0925 0.6588 + 2649TIP3 H224095 5.761 4.869 4.486 -0.1816 -0.1317 1.3054 + 2650TIP3 OH224096 1.131 3.413 4.834 0.1798 0.3828 -0.1291 + 2650TIP3 H124097 1.169 3.474 4.770 1.0243 -0.3312 -0.3296 + 2650TIP3 H224098 1.036 3.423 4.823 0.3057 0.2638 -1.5209 + 2651TIP3 OH224099 3.005 5.038 5.554 0.4876 -0.1033 0.8233 + 2651TIP3 H124100 2.916 5.053 5.520 0.4838 -2.2882 -0.3070 + 2651TIP3 H224101 3.057 5.108 5.516 -0.2664 -0.3230 -0.6978 + 2652TIP3 OH224102 4.048 3.085 1.755 0.3802 -0.0941 -0.1674 + 2652TIP3 H124103 4.053 3.179 1.772 0.1888 -0.4061 1.8445 + 2652TIP3 H224104 3.968 3.075 1.702 0.6686 0.9023 -0.8241 + 2653TIP3 OH224105 6.547 4.187 0.654 1.0851 -0.3648 0.3128 + 2653TIP3 H124106 6.635 4.148 0.654 0.4189 -1.9280 -0.0302 + 2653TIP3 H224107 6.518 4.181 0.745 1.8417 1.4756 0.7391 + 2654TIP3 OH224108 6.579 4.782 4.153 -0.0634 0.0480 -0.0129 + 2654TIP3 H124109 6.490 4.751 4.139 0.5245 -1.3219 -0.8379 + 2654TIP3 H224110 6.633 4.703 4.155 1.0801 0.8096 1.0406 + 2655TIP3 OH224111 1.766 5.214 0.436 0.0989 0.4758 -0.6797 + 2655TIP3 H124112 1.698 5.146 0.444 -0.0421 0.6934 0.0173 + 2655TIP3 H224113 1.732 5.287 0.487 0.9368 0.5312 -0.1909 + 2656TIP3 OH224114 6.501 6.610 6.169 0.5413 0.8714 -0.2389 + 2656TIP3 H124115 6.568 6.550 6.135 0.2656 1.2436 -1.5138 + 2656TIP3 H224116 6.473 6.570 6.252 0.7734 -0.4693 -0.7700 + 2657TIP3 OH224117 3.500 1.601 5.021 -0.0338 0.1492 -0.3524 + 2657TIP3 H124118 3.481 1.678 5.075 -2.3010 -0.0727 -0.7244 + 2657TIP3 H224119 3.502 1.635 4.932 0.5773 0.0305 -0.3829 + 2658TIP3 OH224120 6.725 3.348 0.923 0.3528 -0.1045 0.2165 + 2658TIP3 H124121 6.728 3.268 0.976 -1.0046 0.1406 0.7057 + 2658TIP3 H224122 6.682 3.321 0.841 -2.0274 0.4778 1.1733 + 2659TIP3 OH224123 1.960 5.012 1.030 -0.0871 0.2609 -0.0169 + 2659TIP3 H124124 1.918 4.937 1.072 -0.1230 0.1569 -0.2409 + 2659TIP3 H224125 1.888 5.073 1.012 0.0432 0.7045 0.9018 + 2660TIP3 OH224126 5.140 3.793 0.719 -0.2373 -0.0763 -0.3968 + 2660TIP3 H124127 5.048 3.786 0.747 0.7885 1.0078 4.2075 + 2660TIP3 H224128 5.151 3.886 0.698 0.0312 0.0541 0.2880 + 2661TIP3 OH224129 0.349 0.908 5.415 -0.0022 0.7191 0.0187 + 2661TIP3 H124130 0.272 0.962 5.435 -0.7960 -0.3207 -0.1546 + 2661TIP3 H224131 0.370 0.929 5.324 0.3674 1.5251 0.2759 + 2662TIP3 OH224132 6.617 3.887 1.620 -0.0154 0.3598 -0.0103 + 2662TIP3 H124133 6.562 3.962 1.596 1.1073 1.0626 -0.4954 + 2662TIP3 H224134 6.557 3.827 1.664 -2.0832 -0.6810 -3.8005 + 2663TIP3 OH224135 2.567 2.430 1.627 1.3638 -0.9817 -0.1553 + 2663TIP3 H124136 2.611 2.375 1.691 0.0348 -2.0141 -0.0747 + 2663TIP3 H224137 2.598 2.518 1.645 0.6546 -1.1581 2.2578 + 2664TIP3 OH224138 6.185 1.429 5.020 0.3060 -0.1659 0.3001 + 2664TIP3 H124139 6.223 1.501 4.969 -0.8666 -0.9769 -1.8381 + 2664TIP3 H224140 6.244 1.355 5.003 1.1531 0.0641 1.9890 + 2665TIP3 OH224141 3.581 0.698 5.426 0.1132 0.0873 -0.4946 + 2665TIP3 H124142 3.661 0.706 5.375 0.5807 -0.5142 0.1389 + 2665TIP3 H224143 3.547 0.611 5.406 0.1449 -0.0404 -0.0157 + 2666TIP3 OH224144 2.510 2.732 1.887 0.4503 0.1322 0.2248 + 2666TIP3 H124145 2.492 2.817 1.928 -0.0760 1.2220 -2.1222 + 2666TIP3 H224146 2.447 2.673 1.928 -0.6049 1.3379 0.4247 + 2667TIP3 OH224147 2.381 2.913 0.721 0.3185 0.3261 -0.0798 + 2667TIP3 H124148 2.360 2.898 0.814 -0.8849 0.2620 -0.3431 + 2667TIP3 H224149 2.444 2.845 0.699 -0.0083 -0.1702 0.4833 + 2668TIP3 OH224150 2.811 0.902 0.948 0.2502 0.0829 0.0944 + 2668TIP3 H124151 2.859 0.912 1.030 0.3531 1.4426 -0.1129 + 2668TIP3 H224152 2.875 0.922 0.879 -0.0219 -0.3419 -0.2929 + 2669TIP3 OH224153 0.683 3.971 6.264 0.4242 0.6700 0.3084 + 2669TIP3 H124154 0.602 3.948 6.219 0.8920 -1.0859 0.2671 + 2669TIP3 H224155 0.750 3.916 6.223 1.0232 -0.3929 2.4961 + 2670TIP3 OH224156 3.547 3.721 0.250 -0.2217 -0.0508 0.0063 + 2670TIP3 H124157 3.525 3.801 0.298 3.4966 0.9285 0.3454 + 2670TIP3 H224158 3.546 3.748 0.158 -3.3535 -0.9026 -0.3294 + 2671TIP3 OH224159 1.539 1.748 0.293 0.1825 0.2840 0.1136 + 2671TIP3 H124160 1.472 1.793 0.343 1.2786 0.0143 1.9264 + 2671TIP3 H224161 1.528 1.655 0.315 1.0853 0.2274 0.3718 + 2672TIP3 OH224162 3.609 6.007 0.061 0.5821 -0.2104 -0.6273 + 2672TIP3 H124163 3.552 5.935 0.033 -0.6275 0.4113 0.1640 + 2672TIP3 H224164 3.561 6.086 0.038 0.2590 0.3239 1.6874 + 2673TIP3 OH224165 2.917 1.958 0.736 0.1379 -0.1890 0.4041 + 2673TIP3 H124166 2.899 1.883 0.679 0.1248 -0.9677 1.4241 + 2673TIP3 H224167 2.959 2.022 0.678 0.5951 -1.1631 -0.3671 + 2674TIP3 OH224168 3.548 3.211 1.704 0.1273 0.2245 0.1226 + 2674TIP3 H124169 3.507 3.187 1.787 1.5609 2.1958 1.5107 + 2674TIP3 H224170 3.518 3.301 1.688 0.8180 0.2955 -0.8450 + 2675TIP3 OH224171 3.122 2.796 5.927 0.6642 0.2253 -0.2689 + 2675TIP3 H124172 3.087 2.875 5.886 -0.5268 -0.4843 -0.6785 + 2675TIP3 H224173 3.169 2.751 5.857 0.0591 -0.1605 -0.4334 + 2676TIP3 OH224174 6.283 1.217 0.244 -0.0052 -0.4098 0.2864 + 2676TIP3 H124175 6.303 1.269 0.321 1.3112 0.7626 -0.7891 + 2676TIP3 H224176 6.266 1.282 0.175 -3.4887 -1.3578 0.0571 + 2677TIP3 OH224177 4.365 3.614 2.055 0.1472 0.2564 -0.7203 + 2677TIP3 H124178 4.273 3.587 2.053 0.2401 -0.0374 -1.6469 + 2677TIP3 H224179 4.384 3.629 2.148 -0.7535 0.0485 -0.4929 + 2678TIP3 OH224180 5.507 4.542 6.118 -0.7014 0.2845 1.1561 + 2678TIP3 H124181 5.490 4.614 6.179 0.7397 0.0369 1.9064 + 2678TIP3 H224182 5.493 4.463 6.170 -3.8368 -0.1107 -0.0765 + 2679TIP3 OH224183 3.510 0.370 5.793 0.2170 0.0974 0.4389 + 2679TIP3 H124184 3.429 0.400 5.753 -0.8034 -2.3927 0.4613 + 2679TIP3 H224185 3.566 0.346 5.720 -0.3168 -1.1375 0.4000 + 2680TIP3 OH224186 5.569 3.957 5.019 0.3346 -0.0676 0.6878 + 2680TIP3 H124187 5.510 3.913 5.079 0.3033 1.0618 1.5167 + 2680TIP3 H224188 5.514 3.978 4.943 0.3251 -1.3055 0.3270 + 2681TIP3 OH224189 6.639 1.957 1.758 0.4539 -0.1868 0.3657 + 2681TIP3 H124190 6.724 1.938 1.799 0.4966 -1.9876 -0.4759 + 2681TIP3 H224191 6.578 1.960 1.832 1.3237 1.9126 1.0709 + 2682TIP3 OH224192 2.291 2.374 1.686 0.0506 -0.0243 -0.5196 + 2682TIP3 H124193 2.376 2.409 1.659 0.8238 -1.8875 -0.6390 + 2682TIP3 H224194 2.303 2.279 1.686 -0.6922 -0.2984 3.8469 + 2683TIP3 OH224195 6.474 0.473 0.061 -0.2426 -0.2120 -0.6715 + 2683TIP3 H124196 6.429 0.532 0.001 -3.2646 -0.3691 1.2283 + 2683TIP3 H224197 6.477 0.520 0.144 1.1525 -1.1275 -0.1600 + 2684TIP3 OH224198 5.323 5.079 4.799 -0.0274 -0.1901 -0.4164 + 2684TIP3 H124199 5.412 5.093 4.831 -0.5169 0.2870 0.7976 + 2684TIP3 H224200 5.334 5.049 4.708 1.3820 -0.7977 -0.0703 + 2685TIP3 OH224201 5.993 2.173 4.683 -0.1423 0.1730 0.3179 + 2685TIP3 H124202 6.061 2.150 4.746 0.2218 -0.5580 -0.3144 + 2685TIP3 H224203 5.918 2.118 4.707 0.4297 -1.0765 -0.6498 + 2686TIP3 OH224204 5.407 1.324 0.283 0.3452 0.5778 0.1559 + 2686TIP3 H124205 5.429 1.329 0.376 2.9130 -0.8802 -0.2678 + 2686TIP3 H224206 5.399 1.415 0.255 0.5410 1.0564 1.5794 + 2687TIP3 OH224207 2.058 5.328 4.733 0.1578 0.4464 0.5722 + 2687TIP3 H124208 2.100 5.381 4.665 1.0619 -1.6509 -0.5950 + 2687TIP3 H224209 2.035 5.391 4.801 2.0634 2.2011 -0.2780 + 2688TIP3 OH224210 3.571 5.621 0.848 -0.4621 0.1770 -0.2485 + 2688TIP3 H124211 3.544 5.596 0.936 -0.7415 0.3813 -0.2722 + 2688TIP3 H224212 3.570 5.717 0.849 -0.7622 0.1816 -0.5590 + 2689TIP3 OH224213 6.343 4.631 0.423 0.0189 0.0051 -0.5683 + 2689TIP3 H124214 6.383 4.545 0.410 1.7393 0.7206 -0.2800 + 2689TIP3 H224215 6.300 4.625 0.509 0.6555 -0.3722 -0.2701 + 2690TIP3 OH224216 5.173 1.587 6.169 -0.4442 0.2088 0.4081 + 2690TIP3 H124217 5.172 1.510 6.225 0.3356 -1.0961 -1.2731 + 2690TIP3 H224218 5.214 1.655 6.222 -0.5558 -0.6970 1.7060 + 2691TIP3 OH224219 4.781 6.592 5.273 0.3431 0.1017 0.0368 + 2691TIP3 H124220 4.839 6.518 5.292 0.0130 -0.5918 -1.4663 + 2691TIP3 H224221 4.774 6.593 5.177 -0.0513 1.7953 0.0459 + 2692TIP3 OH224222 2.070 5.561 0.966 -0.0801 0.7760 0.0684 + 2692TIP3 H124223 2.090 5.510 0.888 -0.6166 1.4613 -0.5407 + 2692TIP3 H224224 1.974 5.556 0.974 -0.2364 2.2881 -0.4639 + 2693TIP3 OH224225 1.034 5.381 5.279 -0.0455 0.5559 -0.1356 + 2693TIP3 H124226 1.072 5.416 5.360 0.7900 0.8817 -0.6521 + 2693TIP3 H224227 1.098 5.405 5.211 -1.3758 1.4869 -1.1097 + 2694TIP3 OH224228 6.093 3.488 0.300 0.0602 -0.2479 -0.0977 + 2694TIP3 H124229 6.132 3.553 0.359 0.2353 0.4020 -0.9139 + 2694TIP3 H224230 6.023 3.447 0.352 0.5124 -0.0107 0.7054 + 2695TIP3 OH224231 1.036 1.031 0.561 -0.5535 -0.4300 0.5932 + 2695TIP3 H124232 0.993 1.104 0.515 -0.3150 -0.1040 0.8883 + 2695TIP3 H224233 0.987 0.954 0.533 -0.2547 -0.2705 -0.4132 + 2696TIP3 OH224234 2.697 2.460 5.063 -0.0890 0.4957 0.4349 + 2696TIP3 H124235 2.784 2.478 5.028 -0.3803 1.0744 -0.0195 + 2696TIP3 H224236 2.643 2.533 5.031 -0.6179 0.4318 1.1558 + 2697TIP3 OH224237 6.214 0.929 5.716 0.3231 -0.0043 -0.4464 + 2697TIP3 H124238 6.152 0.866 5.752 1.0512 -0.9310 -0.7797 + 2697TIP3 H224239 6.162 0.986 5.661 -0.2040 -0.8993 -0.8854 + 2698TIP3 OH224240 1.615 6.879 0.451 0.6242 -0.3089 0.4897 + 2698TIP3 H124241 1.620 0.060 0.451 -0.5877 -0.2003 2.4706 + 2698TIP3 H224242 1.531 6.860 0.408 0.2954 -0.4095 1.1630 + 2699TIP3 OH224243 1.257 4.052 5.526 -0.3619 -0.8737 -0.4854 + 2699TIP3 H124244 1.328 3.990 5.516 -0.7333 -1.3576 -0.1889 + 2699TIP3 H224245 1.286 4.112 5.595 -0.9782 -2.1692 0.9502 + 2700TIP3 OH224246 0.973 5.057 6.262 0.2166 -0.3481 -0.3425 + 2700TIP3 H124247 1.050 5.016 6.302 0.6787 -0.5354 -1.3664 + 2700TIP3 H224248 0.956 5.134 6.316 0.2230 -1.1059 0.7573 + 2701TIP3 OH224249 4.475 3.113 6.326 -0.6104 -0.1653 0.1539 + 2701TIP3 H124250 4.553 3.058 6.321 0.9038 1.8555 -0.0650 + 2701TIP3 H224251 4.420 3.083 6.253 0.8583 -0.3965 -0.9069 + 2702TIP3 OH224252 1.395 0.223 0.284 -0.0749 0.0562 0.5819 + 2702TIP3 H124253 1.389 0.319 0.280 -0.0074 0.1271 1.8689 + 2702TIP3 H224254 1.309 0.193 0.255 -0.6569 0.5643 1.7197 + 2703TIP3 OH224255 1.352 6.464 0.804 -0.7373 -0.3567 0.8007 + 2703TIP3 H124256 1.328 6.529 0.871 -1.5152 -0.7152 0.8842 + 2703TIP3 H224257 1.286 6.396 0.813 0.4608 -1.5096 1.1837 + 2704TIP3 OH224258 3.791 1.557 1.867 0.3401 0.4118 -0.7227 + 2704TIP3 H124259 3.829 1.512 1.791 -0.4215 0.0308 -0.8898 + 2704TIP3 H224260 3.834 1.517 1.942 -0.6351 -0.9400 -0.8463 + 2705TIP3 OH224261 6.517 6.554 5.302 -0.1955 -0.3121 -0.3019 + 2705TIP3 H124262 6.435 6.505 5.299 -0.4494 0.0615 0.4072 + 2705TIP3 H224263 6.584 6.487 5.317 -0.2487 -0.7300 -1.7479 + 2706TIP3 OH224264 4.550 1.687 0.711 -0.2082 -0.0284 0.3485 + 2706TIP3 H124265 4.611 1.671 0.783 1.1766 -1.4659 -1.0650 + 2706TIP3 H224266 4.598 1.741 0.649 -0.6560 -0.4752 -0.4092 + 2707TIP3 OH224267 3.600 5.738 5.160 -0.0029 0.4170 -0.4071 + 2707TIP3 H124268 3.657 5.687 5.102 1.2575 -0.5293 1.5524 + 2707TIP3 H224269 3.656 5.809 5.192 -0.5357 0.6690 -0.0128 + 2708TIP3 OH224270 3.789 1.526 0.422 -0.3987 0.1620 0.3206 + 2708TIP3 H124271 3.766 1.437 0.449 -2.7460 0.5896 -0.0575 + 2708TIP3 H224272 3.718 1.581 0.457 0.5206 1.7571 -0.2352 + 2709TIP3 OH224273 4.249 5.863 5.116 0.2108 0.3401 0.2998 + 2709TIP3 H124274 4.338 5.868 5.080 -0.2730 -0.1291 -1.0094 + 2709TIP3 H224275 4.227 5.769 5.113 -0.4037 0.4767 0.4170 + 2710TIP3 OH224276 0.886 5.221 0.935 -0.3283 -0.2421 0.0737 + 2710TIP3 H124277 0.818 5.161 0.967 0.2345 -0.2444 1.3037 + 2710TIP3 H224278 0.920 5.178 0.856 -0.0886 -1.4553 0.8067 + 2711TIP3 OH224279 5.147 4.313 4.406 0.0288 -0.6843 0.0403 + 2711TIP3 H124280 5.185 4.268 4.481 -0.6870 0.1118 0.9086 + 2711TIP3 H224281 5.098 4.386 4.444 -1.3127 -0.9325 -1.1144 + 2712TIP3 OH224282 5.368 2.373 6.167 -0.1380 -0.8743 -0.8115 + 2712TIP3 H124283 5.458 2.385 6.197 -0.8880 0.8808 0.9041 + 2712TIP3 H224284 5.327 2.319 6.235 -0.3977 -1.7255 -1.6194 + 2713TIP3 OH224285 1.418 1.929 6.385 0.4949 -0.2158 0.5656 + 2713TIP3 H124286 1.366 1.936 6.305 0.6948 -1.0293 0.3557 + 2713TIP3 H224287 1.393 1.844 0.010 1.3518 -0.4191 0.6916 + 2714TIP3 OH224288 1.775 5.062 5.865 -0.3653 0.2273 -0.6053 + 2714TIP3 H124289 1.785 5.075 5.771 2.1078 0.8999 -0.3215 + 2714TIP3 H224290 1.862 5.035 5.895 -1.6282 -2.2424 1.1902 + 2715TIP3 OH224291 1.516 5.605 6.092 0.0165 -0.0917 0.1192 + 2715TIP3 H124292 1.451 5.626 6.159 1.4255 0.6162 1.3088 + 2715TIP3 H224293 1.468 5.612 6.009 -1.8006 -1.1405 1.0190 + 2716TIP3 OH224294 6.890 5.765 4.968 -0.1854 0.2138 -0.0971 + 2716TIP3 H124295 6.913 5.845 4.921 -1.8639 1.1497 0.6017 + 2716TIP3 H224296 6.876 5.701 4.898 2.2222 0.1512 -0.6294 + 2717TIP3 OH224297 6.410 4.624 0.030 -0.1025 0.7826 0.2556 + 2717TIP3 H124298 6.395 4.541 0.077 0.8936 1.6541 2.2625 + 2717TIP3 H224299 6.323 4.652 0.001 -0.9227 0.5688 2.3327 + 2718TIP3 OH224300 3.170 2.906 5.053 0.0318 -0.1863 -0.0332 + 2718TIP3 H124301 3.131 2.986 5.017 0.0933 -0.5059 -0.8383 + 2718TIP3 H224302 3.259 2.905 5.017 0.7057 0.3939 1.5638 + 2719TIP3 OH224303 3.774 6.360 0.024 -0.6435 0.0385 0.0060 + 2719TIP3 H124304 3.814 6.346 6.351 0.8903 0.2326 0.6536 + 2719TIP3 H224305 3.846 6.392 0.079 -1.7951 0.7987 1.1313 + 2720TIP3 OH224306 2.706 0.337 6.249 -0.3375 0.9492 -0.1033 + 2720TIP3 H124307 2.717 0.421 6.295 0.6109 1.2905 -0.8947 + 2720TIP3 H224308 2.660 0.360 6.168 0.3512 0.8148 -0.5529 + 2721TIP3 OH224309 0.303 5.914 0.078 0.1438 0.2320 0.4501 + 2721TIP3 H124310 0.387 5.956 0.094 0.1124 -0.2069 1.9254 + 2721TIP3 H224311 0.275 5.883 0.165 -0.2522 -2.0229 -0.4206 + 2722TIP3 OH224312 2.016 1.214 5.042 0.4414 -0.2696 -0.0145 + 2722TIP3 H124313 2.002 1.302 5.005 -1.8275 0.8658 3.1077 + 2722TIP3 H224314 1.931 1.171 5.033 0.8857 -1.2906 0.5946 + 2723TIP3 OH224315 2.260 2.812 6.261 -0.4030 0.0394 0.3590 + 2723TIP3 H124316 2.273 2.826 6.168 0.7718 2.1656 0.7699 + 2723TIP3 H224317 2.171 2.844 6.278 -0.2033 0.7238 0.1435 + 2724TIP3 OH224318 4.601 3.443 0.986 -0.0958 0.1781 0.3420 + 2724TIP3 H124319 4.562 3.518 1.032 -1.5118 -0.7614 0.7481 + 2724TIP3 H224320 4.628 3.383 1.056 0.9781 0.2685 0.0180 + 2725TIP3 OH224321 0.365 3.832 5.730 0.3074 0.5212 -0.0859 + 2725TIP3 H124322 0.303 3.862 5.664 -0.6169 -0.1724 0.4486 + 2725TIP3 H224323 0.371 3.905 5.792 -0.4540 0.3676 0.1824 + 2726TIP3 OH224324 1.113 2.612 6.335 0.2619 0.8703 0.6021 + 2726TIP3 H124325 1.113 2.705 6.358 -0.7287 0.8702 0.6144 + 2726TIP3 H224326 1.072 2.608 6.249 1.9496 0.6244 -0.2296 + 2727TIP3 OH224327 0.727 6.130 5.752 0.1829 0.4461 -0.3620 + 2727TIP3 H124328 0.637 6.099 5.765 0.7207 -0.7638 0.6496 + 2727TIP3 H224329 0.725 6.173 5.666 -1.2644 0.0862 -0.5352 + 2728TIP3 OH224330 3.711 3.197 0.359 0.0114 -0.1458 0.8851 + 2728TIP3 H124331 3.680 3.107 0.362 -1.9528 0.4955 1.7741 + 2728TIP3 H224332 3.752 3.211 0.444 0.8836 -0.3798 0.5062 + 2729TIP3 OH224333 2.805 6.192 5.409 -0.1459 -0.1570 0.6610 + 2729TIP3 H124334 2.844 6.233 5.332 -0.6267 -1.6041 -0.4054 + 2729TIP3 H224335 2.868 6.206 5.479 -0.0266 1.8296 0.2133 + 2730TIP3 OH224336 0.016 0.002 4.394 0.2823 -0.1803 0.2359 + 2730TIP3 H124337 6.886 6.853 4.339 0.2950 0.9534 -1.1595 + 2730TIP3 H224338 6.874 0.013 4.470 -0.5537 -0.6008 -0.3183 + 2731TIP3 OH224339 3.584 2.623 5.617 0.2482 0.4460 -0.2290 + 2731TIP3 H124340 3.550 2.635 5.528 -1.0212 0.7966 0.2752 + 2731TIP3 H224341 3.585 2.528 5.628 -1.7646 0.4244 0.1377 + 2732TIP3 OH224342 3.508 1.494 1.803 -0.6005 0.7026 -0.1218 + 2732TIP3 H124343 3.470 1.446 1.875 -0.1900 -0.4474 -0.6490 + 2732TIP3 H224344 3.592 1.527 1.837 -0.3083 -0.0186 -0.1373 + 2733TIP3 OH224345 1.242 4.979 1.344 -0.4565 -0.3112 -1.0592 + 2733TIP3 H124346 1.274 4.915 1.407 -1.8147 -2.0169 -2.0007 + 2733TIP3 H224347 1.162 4.939 1.308 -0.8296 1.5000 -2.3741 + 2734TIP3 OH224348 3.622 3.491 6.047 0.0074 0.6654 0.2509 + 2734TIP3 H124349 3.627 3.417 6.107 -0.0278 0.4593 0.0016 + 2734TIP3 H224350 3.701 3.485 5.994 -0.1256 0.6550 0.0551 + 2735TIP3 OH224351 3.505 5.157 5.219 -0.3378 1.0483 0.1695 + 2735TIP3 H124352 3.570 5.088 5.207 -0.2824 0.9444 1.0203 + 2735TIP3 H224353 3.425 5.110 5.244 -0.3501 1.2739 0.5615 + 2736TIP3 OH224354 2.717 6.914 6.077 -0.4509 -0.8810 -0.2723 + 2736TIP3 H124355 2.790 6.913 6.140 -0.2914 -1.1031 -0.4582 + 2736TIP3 H224356 2.742 6.849 6.011 -0.4258 -0.3722 -0.7760 + 2737TIP3 OH224357 0.028 4.587 5.315 0.5686 -0.2405 -0.2933 + 2737TIP3 H124358 0.093 4.656 5.326 0.8751 -0.1950 -2.0224 + 2737TIP3 H224359 6.894 4.613 5.237 -0.2035 -1.2946 -0.1794 + 2738TIP3 OH224360 2.944 1.597 1.046 -0.4146 -0.1592 -0.2095 + 2738TIP3 H124361 2.924 1.628 1.135 0.6113 -0.4724 0.1509 + 2738TIP3 H224362 2.922 1.670 0.989 -2.2839 -0.3840 0.1606 + 2739TIP3 OH224363 5.587 3.579 0.993 0.4300 0.0363 -0.4454 + 2739TIP3 H124364 5.588 3.502 0.935 2.2781 -0.4416 0.1525 + 2739TIP3 H224365 5.655 3.637 0.958 1.7409 -0.3550 1.2816 + 2740TIP3 OH224366 4.976 0.962 5.826 0.3153 0.5351 -0.5074 + 2740TIP3 H124367 5.019 1.046 5.813 -0.5574 1.2448 0.9819 + 2740TIP3 H224368 4.911 0.957 5.756 -2.2536 2.8984 1.5262 + 2741TIP3 OH224369 2.807 4.003 0.458 0.2984 -0.1311 -0.8135 + 2741TIP3 H124370 2.790 3.947 0.383 -0.4651 -2.4840 0.9792 + 2741TIP3 H224371 2.728 4.056 0.467 -0.2683 -0.9715 -0.7595 + 2742TIP3 OH224372 1.072 5.996 1.014 0.6510 0.3183 0.0934 + 2742TIP3 H124373 0.993 6.039 1.045 -0.7641 0.1894 -2.9201 + 2742TIP3 H224374 1.063 5.905 1.042 0.0345 0.4435 0.3048 + 2743TIP3 OH224375 4.094 2.128 1.665 -0.1577 0.4977 0.1048 + 2743TIP3 H124376 4.159 2.058 1.675 1.1156 1.3016 -1.8393 + 2743TIP3 H224377 4.140 2.208 1.691 -1.3532 0.7528 1.5727 + 2744TIP3 OH224378 4.575 3.939 0.816 0.0109 0.4470 0.5072 + 2744TIP3 H124379 4.544 4.022 0.779 -0.2346 0.0729 -0.1441 + 2744TIP3 H224380 4.540 3.938 0.905 -0.2798 0.8853 0.4012 + 2745TIP3 OH224381 0.507 6.723 0.460 0.4258 -0.8394 -0.4793 + 2745TIP3 H124382 0.591 6.712 0.504 0.0439 -0.8122 0.2760 + 2745TIP3 H224383 0.450 6.763 0.526 0.3274 0.9006 -1.5525 + 2746TIP3 OH224384 5.410 2.826 5.635 -0.5230 -0.2407 -0.0231 + 2746TIP3 H124385 5.324 2.787 5.613 -1.5617 0.8587 1.8920 + 2746TIP3 H224386 5.431 2.881 5.559 -0.4085 -2.1867 -1.4919 + 2747TIP3 OH224387 2.707 1.443 4.913 0.3144 -0.1438 -0.0116 + 2747TIP3 H124388 2.733 1.356 4.945 2.5138 -0.5721 -2.5490 + 2747TIP3 H224389 2.779 1.500 4.940 0.7238 0.0823 -1.5160 + 2748TIP3 OH224390 5.527 5.990 4.486 0.3604 -0.7268 -0.2383 + 2748TIP3 H124391 5.502 6.046 4.560 -0.2219 0.3695 -1.2239 + 2748TIP3 H224392 5.445 5.951 4.457 0.5294 -0.8730 -0.5166 + 2749TIP3 OH224393 5.687 1.516 4.866 0.0248 0.1289 0.1298 + 2749TIP3 H124394 5.771 1.490 4.829 1.2906 0.6549 2.3867 + 2749TIP3 H224395 5.695 1.611 4.879 -1.5885 0.4826 -1.0900 + 2750TIP3 OH224396 6.829 5.565 6.031 -0.5534 0.1580 0.0176 + 2750TIP3 H124397 6.809 5.547 5.940 -0.5495 2.3240 -0.4687 + 2750TIP3 H224398 6.904 5.508 6.051 -0.9838 -0.8423 -1.1005 + 2751TIP3 OH224399 2.094 0.419 1.108 0.5544 0.0247 0.5061 + 2751TIP3 H124400 2.100 0.333 1.149 1.0360 -0.4240 -0.4836 + 2751TIP3 H224401 2.162 0.471 1.152 0.6318 -0.2515 0.7160 + 2752TIP3 OH224402 3.011 4.950 6.179 -0.3726 -0.2237 0.0758 + 2752TIP3 H124403 2.929 4.949 6.228 -1.0101 -0.1762 -0.9590 + 2752TIP3 H224404 3.001 5.022 6.117 0.1913 -0.6233 -0.4850 + 2753TIP3 OH224405 1.633 4.862 6.205 -0.2547 0.2476 0.3002 + 2753TIP3 H124406 1.672 4.799 6.144 -0.3061 0.0725 0.4493 + 2753TIP3 H224407 1.669 4.839 6.290 -0.3092 0.3914 0.3631 + 2754TIP3 OH224408 4.478 1.486 5.692 0.0138 -0.7919 0.3144 + 2754TIP3 H124409 4.510 1.569 5.656 1.9648 -0.6965 2.0579 + 2754TIP3 H224410 4.425 1.512 5.768 0.1760 -1.1164 0.5410 + 2755TIP3 OH224411 5.964 3.159 0.405 0.5704 -0.2873 -0.7903 + 2755TIP3 H124412 5.914 3.241 0.402 -1.1038 -1.2822 -1.7875 + 2755TIP3 H224413 5.902 3.095 0.440 0.6898 -1.8351 -3.1757 + 2756TIP3 OH224414 0.064 0.028 1.299 -0.0672 -0.8642 -0.7696 + 2756TIP3 H124415 0.009 0.006 1.224 -0.1358 -0.8942 -0.7110 + 2756TIP3 H224416 0.044 6.874 1.363 0.5008 -1.2361 -0.9843 + 2757TIP3 OH224417 6.064 5.760 5.407 0.1680 0.4134 -0.0114 + 2757TIP3 H124418 6.019 5.745 5.490 -1.0910 0.1297 -0.7241 + 2757TIP3 H224419 6.048 5.681 5.356 1.0977 0.5014 -0.4717 + 2758TIP3 OH224420 2.334 5.342 1.079 -0.2086 -0.4432 -0.6335 + 2758TIP3 H124421 2.386 5.325 1.158 -1.7114 -0.0293 0.5091 + 2758TIP3 H224422 2.288 5.260 1.063 -1.0923 -0.0801 -0.1013 + 2759TIP3 OH224423 6.224 0.401 0.677 0.0093 -0.1083 -0.2476 + 2759TIP3 H124424 6.288 0.364 0.739 2.8345 1.4499 -2.0382 + 2759TIP3 H224425 6.140 0.364 0.705 1.3669 -0.8790 3.3720 + 2760TIP3 OH224426 0.013 3.323 0.084 0.0515 0.1368 -0.1373 + 2760TIP3 H124427 0.060 3.301 0.004 -0.6569 -0.7182 -0.3215 + 2760TIP3 H224428 0.072 3.296 0.154 0.4313 0.3715 -0.3597 + 2761TIP3 OH224429 6.306 3.264 5.818 0.0570 -0.1390 0.2609 + 2761TIP3 H124430 6.376 3.219 5.865 -0.1500 -0.4768 0.2478 + 2761TIP3 H224431 6.351 3.310 5.747 0.3794 0.4350 0.8221 + 2762TIP3 OH224432 3.521 0.094 5.856 -1.0183 0.4021 -0.1430 + 2762TIP3 H124433 3.525 0.184 5.823 0.2833 0.9720 1.4680 + 2762TIP3 H224434 3.515 0.040 5.777 -1.9307 1.8896 -1.1329 + 2763TIP3 OH224435 4.682 4.605 5.449 0.4960 -0.0743 0.2548 + 2763TIP3 H124436 4.618 4.619 5.379 0.6479 1.0794 0.3309 + 2763TIP3 H224437 4.647 4.653 5.524 0.8352 -0.4777 0.6841 + 2764TIP3 OH224438 5.478 5.867 5.335 -0.0025 0.1435 0.3393 + 2764TIP3 H124439 5.397 5.846 5.288 0.7430 0.8388 -1.3498 + 2764TIP3 H224440 5.509 5.948 5.294 1.4529 -0.0102 1.0712 + 2765TIP3 OH224441 2.321 4.366 0.652 -0.0941 -0.3801 -0.1021 + 2765TIP3 H124442 2.398 4.327 0.692 0.5229 1.4179 0.5417 + 2765TIP3 H224443 2.322 4.333 0.562 0.7593 -1.2865 0.2234 + 2766TIP3 OH224444 5.081 4.745 6.170 0.0003 -0.0352 0.4319 + 2766TIP3 H124445 5.097 4.651 6.170 -0.4729 -0.1168 0.4479 + 2766TIP3 H224446 4.995 4.755 6.129 -0.0362 0.3775 0.6039 + 2767TIP3 OH224447 5.673 6.066 6.110 -0.5523 -0.4157 -0.4332 + 2767TIP3 H124448 5.598 6.124 6.123 0.2667 0.7015 -0.5694 + 2767TIP3 H224449 5.711 6.056 6.197 0.5262 0.9687 -0.7199 + 2768TIP3 OH224450 1.770 1.133 1.182 0.9071 -0.2622 -0.2499 + 2768TIP3 H124451 1.774 1.207 1.243 -0.3578 1.5034 -2.1597 + 2768TIP3 H224452 1.715 1.069 1.227 1.6302 0.1347 1.2603 + 2769TIP3 OH224453 6.184 1.284 0.945 0.2869 0.2256 0.0862 + 2769TIP3 H124454 6.116 1.324 0.999 0.6374 -0.3156 0.9505 + 2769TIP3 H224455 6.181 1.191 0.968 1.4286 0.2179 0.2713 + 2770TIP3 OH224456 1.971 3.218 6.222 -1.0037 -0.0015 -0.0581 + 2770TIP3 H124457 2.025 3.153 6.178 -0.0072 1.4599 -1.1043 + 2770TIP3 H224458 1.957 3.286 6.155 -1.8932 0.9110 1.0167 + 2771TIP3 OH224459 2.533 5.170 4.877 0.6880 -0.3810 -0.1488 + 2771TIP3 H124460 2.486 5.087 4.882 0.3008 -0.2082 -0.7670 + 2771TIP3 H224461 2.624 5.147 4.861 0.4894 -0.6730 -0.8706 + 2772TIP3 OH224462 3.067 1.155 5.697 -0.4352 0.4292 -0.2098 + 2772TIP3 H124463 2.987 1.107 5.678 -0.2354 -0.0067 0.0269 + 2772TIP3 H224464 3.137 1.091 5.685 -0.1022 0.8607 -0.6220 + 2773TIP3 OH224465 2.580 3.876 0.805 0.2889 -0.4723 -0.3639 + 2773TIP3 H124466 2.538 3.830 0.877 -1.7098 3.6016 1.4432 + 2773TIP3 H224467 2.519 3.869 0.732 -0.7520 0.4658 0.3804 + 2774TIP3 OH224468 2.515 0.422 1.100 -0.4840 0.7230 -0.7507 + 2774TIP3 H124469 2.481 0.341 1.138 0.0022 1.2200 0.8434 + 2774TIP3 H224470 2.473 0.492 1.151 -0.6873 1.4785 -1.9188 + 2775TIP3 OH224471 2.510 1.485 0.267 -0.0915 0.2466 -0.2219 + 2775TIP3 H124472 2.550 1.467 0.352 -0.6704 -1.0337 -0.1973 + 2775TIP3 H224473 2.534 1.575 0.248 -1.5059 1.2433 2.1963 + 2776TIP3 OH224474 4.529 1.443 0.027 -0.4140 -0.4670 0.9380 + 2776TIP3 H124475 4.492 1.531 0.022 -0.4130 -0.4891 -3.3014 + 2776TIP3 H224476 4.458 1.385 6.410 0.6506 -1.3644 -0.0016 + 2777TIP3 OH224477 4.972 1.512 0.895 0.1300 -0.2969 -0.3265 + 2777TIP3 H124478 5.035 1.573 0.933 0.0501 0.7351 -1.7539 + 2777TIP3 H224479 4.977 1.434 0.950 1.7683 0.2207 0.2987 + 2778TIP3 OH224480 3.112 0.910 6.328 0.2674 0.6393 0.2265 + 2778TIP3 H124481 3.184 0.911 6.391 0.2666 0.5995 0.2283 + 2778TIP3 H224482 3.065 0.828 6.347 -1.3142 1.8637 1.9604 + 2779TIP3 OH224483 4.225 2.243 6.309 -0.4275 -0.0586 0.2157 + 2779TIP3 H124484 4.166 2.200 6.247 1.1509 -0.8340 -0.8207 + 2779TIP3 H224485 4.300 2.271 6.255 0.6205 -0.0351 1.6290 + 2780TIP3 OH224486 6.303 5.043 1.271 0.1602 -0.1779 -0.9251 + 2780TIP3 H124487 6.221 5.039 1.223 0.4764 0.7953 -1.5745 + 2780TIP3 H224488 6.365 4.992 1.217 0.3492 0.3567 -1.2217 + 2781TIP3 OH224489 1.148 0.476 6.313 -0.3640 0.1500 -0.0534 + 2781TIP3 H124490 1.238 0.502 6.292 -0.5011 -1.0464 -2.3973 + 2781TIP3 H224491 1.155 0.435 6.399 1.8531 -2.1947 -1.2119 + 2782TIP3 OH224492 6.469 2.143 4.805 -0.1808 0.0433 -0.2728 + 2782TIP3 H124493 6.557 2.113 4.828 0.3760 1.6511 -0.1991 + 2782TIP3 H224494 6.481 2.232 4.773 -1.7996 0.3446 -0.1589 + 2783TIP3 OH224495 5.667 3.478 5.969 0.3321 -0.5396 -0.0247 + 2783TIP3 H124496 5.725 3.554 5.979 -1.1298 0.5460 0.5079 + 2783TIP3 H224497 5.695 3.437 5.887 1.4434 0.3161 -0.0929 + 2784TIP3 OH224498 4.430 1.320 6.143 -0.5224 -0.0704 0.1389 + 2784TIP3 H124499 4.464 1.410 6.148 0.4294 -0.4616 3.0921 + 2784TIP3 H224500 4.335 1.331 6.144 -0.5360 0.9029 -2.7251 + 2785TIP3 OH224501 4.297 0.679 0.552 0.1484 -0.3890 0.2504 + 2785TIP3 H124502 4.277 0.589 0.581 -0.5596 0.4773 2.7484 + 2785TIP3 H224503 4.232 0.733 0.597 1.8952 1.6019 0.5345 + 2786TIP3 OH224504 1.160 5.564 5.605 -0.1656 0.0690 0.0789 + 2786TIP3 H124505 1.208 5.637 5.567 -0.7242 0.1470 -0.4935 + 2786TIP3 H224506 1.191 5.487 5.556 -1.6216 0.2997 -1.2646 + 2787TIP3 OH224507 0.931 0.034 0.451 0.0194 -0.3152 -0.2091 + 2787TIP3 H124508 0.852 0.014 0.401 0.6264 -1.7835 -0.6209 + 2787TIP3 H224509 0.905 0.105 0.509 -2.1669 -1.9606 0.9752 + 2788TIP3 OH224510 2.371 2.199 6.019 0.0988 -0.8368 -1.0423 + 2788TIP3 H124511 2.282 2.198 6.052 0.1810 1.2576 -0.6259 + 2788TIP3 H224512 2.426 2.209 6.097 0.5385 -0.0101 -1.4360 + 2789TIP3 OH224513 2.490 3.820 0.393 0.0057 -0.0089 0.3775 + 2789TIP3 H124514 2.423 3.756 0.365 0.0788 -0.4812 1.2285 + 2789TIP3 H224515 2.445 3.874 0.458 0.3741 -0.1694 0.7706 + 2790TIP3 OH224516 5.279 2.507 4.877 -0.0741 0.6484 0.2080 + 2790TIP3 H124517 5.350 2.453 4.843 -0.2401 0.4966 0.1028 + 2790TIP3 H224518 5.200 2.455 4.862 -0.0485 0.0688 1.8235 + 2791TIP3 OH224519 2.135 6.511 1.443 0.1045 0.3426 -0.0487 + 2791TIP3 H124520 2.164 6.602 1.440 1.7816 -0.1369 0.3913 + 2791TIP3 H224521 2.198 6.464 1.388 -0.8914 -0.5296 -0.4877 + 2792TIP3 OH224522 6.349 1.262 6.293 0.2501 -0.4784 0.3530 + 2792TIP3 H124523 6.329 1.171 6.318 -1.7222 0.5821 3.1674 + 2792TIP3 H224524 6.395 1.298 6.369 -0.0095 1.2088 -0.2484 + 2793TIP3 OH224525 4.471 3.434 0.198 -0.4868 0.7384 0.2456 + 2793TIP3 H124526 4.429 3.348 0.189 1.0305 0.0422 -0.5068 + 2793TIP3 H224527 4.499 3.438 0.289 -2.0344 1.1655 0.7310 + 2794TIP3 OH224528 5.366 4.635 5.207 -0.0626 -0.0618 0.2040 + 2794TIP3 H124529 5.350 4.727 5.227 3.5197 0.3249 2.0896 + 2794TIP3 H224530 5.436 4.636 5.142 -1.2967 -1.5291 -1.2341 + 2795TIP3 OH224531 3.780 1.856 1.174 -0.2824 0.0874 0.3723 + 2795TIP3 H124532 3.763 1.947 1.201 0.4551 0.5959 -0.7789 + 2795TIP3 H224533 3.804 1.863 1.082 -0.2530 -1.2981 0.2592 + 2796TIP3 OH224534 5.853 2.718 5.673 -0.0423 -0.0917 0.1190 + 2796TIP3 H124535 5.930 2.663 5.683 -0.1054 0.0523 1.5789 + 2796TIP3 H224536 5.863 2.757 5.586 1.3582 -0.3312 0.1467 + 2797TIP3 OH224537 4.989 4.166 1.423 -0.2840 -0.5083 0.6061 + 2797TIP3 H124538 4.917 4.127 1.471 -0.1126 -0.9023 0.5520 + 2797TIP3 H224539 4.951 4.242 1.379 -0.9149 -1.2970 -0.2529 + 2798TIP3 OH224540 5.589 1.650 1.015 -0.3832 -0.2082 -0.5363 + 2798TIP3 H124541 5.675 1.618 1.044 -1.9105 -2.5598 1.8943 + 2798TIP3 H224542 5.552 1.690 1.094 -1.6455 0.5122 -1.4788 + 2799TIP3 OH224543 0.369 4.591 4.694 0.2034 -0.0619 -0.5145 + 2799TIP3 H124544 0.421 4.618 4.618 -0.6306 1.5841 -0.5586 + 2799TIP3 H224545 0.424 4.612 4.769 0.5917 -0.6653 -0.6258 + 2800TIP3 OH224546 6.046 6.760 1.139 -0.5382 -0.7562 0.3862 + 2800TIP3 H124547 6.039 6.818 1.215 -3.7700 -1.9313 1.1448 + 2800TIP3 H224548 6.123 6.706 1.157 1.3342 1.7617 0.6293 + 2801TIP3 OH224549 3.191 1.498 0.421 -0.2534 0.6022 -0.2580 + 2801TIP3 H124550 3.258 1.479 0.355 -0.0444 0.2957 0.0367 + 2801TIP3 H224551 3.223 1.455 0.500 -1.3474 -0.4851 -0.3869 + 2802TIP3 OH224552 6.111 3.721 0.454 0.1680 0.2239 -0.3094 + 2802TIP3 H124553 6.082 3.809 0.433 -0.2440 -0.1289 -1.2855 + 2802TIP3 H224554 6.071 3.702 0.539 -0.3918 0.6773 -0.4674 + 2803TIP3 OH224555 5.387 2.156 4.917 -0.3199 0.1462 0.2490 + 2803TIP3 H124556 5.394 2.221 4.847 -1.0653 0.3300 0.3460 + 2803TIP3 H224557 5.475 2.119 4.923 0.1872 1.3533 0.4104 + 2804TIP3 OH224558 0.054 5.029 5.403 0.5108 0.6552 0.1398 + 2804TIP3 H124559 0.047 5.002 5.495 2.0391 -0.0423 0.0874 + 2804TIP3 H224560 0.133 5.083 5.399 1.5159 -0.8130 -1.0538 + 2805TIP3 OH224561 1.739 2.834 0.631 0.1883 -0.4656 -0.4877 + 2805TIP3 H124562 1.745 2.764 0.696 -1.0601 1.4781 1.9508 + 2805TIP3 H224563 1.782 2.909 0.674 0.5842 0.5422 -2.5425 + 2806TIP3 OH224564 5.062 3.933 1.601 -0.3503 0.3761 -1.2920 + 2806TIP3 H124565 5.017 4.010 1.568 0.6667 1.1436 -0.9458 + 2806TIP3 H224566 5.155 3.952 1.588 -0.0692 -0.6262 -0.8478 + 2807TIP3 OH224567 6.534 1.492 4.806 -0.5134 -0.2277 0.6026 + 2807TIP3 H124568 6.476 1.544 4.862 2.0679 1.7564 1.6702 + 2807TIP3 H224569 6.531 1.405 4.844 -1.4643 0.2533 1.7002 + 2808TIP3 OH224570 1.760 4.385 5.399 0.5591 -0.4993 -0.4327 + 2808TIP3 H124571 1.744 4.292 5.383 0.5530 -0.4881 -0.4900 + 2808TIP3 H224572 1.776 4.423 5.313 1.1843 -0.5653 -0.3508 + 2809TIP3 OH224573 3.535 2.207 0.625 0.6121 0.5030 -0.0683 + 2809TIP3 H124574 3.553 2.118 0.654 -0.8504 -0.2100 -1.2284 + 2809TIP3 H224575 3.475 2.197 0.551 0.8771 2.4270 -0.6125 + 2810TIP3 OH224576 1.848 4.195 0.059 -0.0011 -0.0596 0.7209 + 2810TIP3 H124577 1.875 4.114 0.102 -0.5674 -1.1134 -0.7992 + 2810TIP3 H224578 1.899 4.197 6.390 0.6924 1.6126 1.1520 + 2811TIP3 OH224579 6.846 6.644 5.217 0.2878 0.0309 -0.3941 + 2811TIP3 H124580 6.778 6.599 5.167 -0.3636 -0.2209 0.6773 + 2811TIP3 H224581 6.901 6.573 5.251 1.2514 0.2470 -1.4643 + 2812TIP3 OH224582 0.329 0.665 5.140 -0.1134 0.4481 0.4106 + 2812TIP3 H124583 0.312 0.653 5.233 -1.2849 -1.6565 -0.0192 + 2812TIP3 H224584 0.321 0.759 5.126 -1.2018 0.6624 2.1869 + 2813TIP3 OH224585 4.188 0.166 5.430 0.3466 0.1733 0.4480 + 2813TIP3 H124586 4.256 0.179 5.497 -0.4794 2.1507 0.9916 + 2813TIP3 H224587 4.220 0.215 5.354 0.3263 -0.3459 0.1051 + 2814TIP3 OH224588 0.804 4.304 1.718 -0.1856 -0.1412 0.1690 + 2814TIP3 H124589 0.781 4.362 1.791 0.8743 -0.1374 0.5136 + 2814TIP3 H224590 0.799 4.360 1.641 -2.4343 -0.4159 0.0556 + 2815TIP3 OH224591 5.713 5.776 0.820 -0.0181 0.1458 -0.3964 + 2815TIP3 H124592 5.643 5.815 0.874 0.0420 -0.3765 0.0734 + 2815TIP3 H224593 5.787 5.835 0.831 0.5483 -0.8221 1.5040 + 2816TIP3 OH224594 5.527 1.468 1.320 -0.1998 0.6016 -0.8879 + 2816TIP3 H124595 5.472 1.524 1.375 1.1932 1.7601 -0.6070 + 2816TIP3 H224596 5.615 1.478 1.357 0.3145 -0.7253 -1.6891 + 2817TIP3 OH224597 1.929 5.427 5.883 -0.2521 0.4757 -0.1379 + 2817TIP3 H124598 1.974 5.419 5.966 -1.2270 0.4624 0.4104 + 2817TIP3 H224599 1.903 5.337 5.862 0.0919 0.4626 -0.5169 + 2818TIP3 OH224600 2.802 0.364 5.181 0.0664 -0.0457 -0.1915 + 2818TIP3 H124601 2.799 0.277 5.142 0.0548 -0.3646 0.5151 + 2818TIP3 H224602 2.894 0.377 5.205 0.1058 0.2193 -0.4765 + 2819TIP3 OH224603 3.355 4.769 0.358 -0.1355 -0.1911 0.0440 + 2819TIP3 H124604 3.448 4.790 0.351 -0.0818 -0.4867 -0.1783 + 2819TIP3 H224605 3.352 4.673 0.353 -0.3246 -0.2827 1.4850 + 2820TIP3 OH224606 3.733 4.000 6.206 -0.0393 0.0010 -0.3845 + 2820TIP3 H124607 3.684 4.071 6.164 0.1402 0.1802 -0.2904 + 2820TIP3 H224608 3.769 4.039 6.285 -2.8995 -1.0796 1.6470 + 2821TIP3 OH224609 3.916 2.357 1.945 -0.3932 0.1087 -0.1803 + 2821TIP3 H124610 3.908 2.262 1.955 0.4717 -0.3473 -2.9315 + 2821TIP3 H224611 4.009 2.372 1.927 -0.3856 1.5945 0.9148 + 2822TIP3 OH224612 3.219 0.149 5.656 0.2302 0.3315 -0.3574 + 2822TIP3 H124613 3.198 0.190 5.572 1.1972 0.3031 -0.6245 + 2822TIP3 H224614 3.304 0.185 5.680 -0.3388 0.8664 0.9622 + 2823TIP3 OH224615 2.361 6.066 0.059 0.1907 0.2783 0.4518 + 2823TIP3 H124616 2.397 6.110 0.136 1.6859 0.0616 -0.0994 + 2823TIP3 H224617 2.341 6.138 6.410 -0.2914 0.3945 0.7395 + 2824TIP3 OH224618 0.999 4.554 5.484 0.3289 -0.2411 0.3258 + 2824TIP3 H124619 1.000 4.631 5.427 0.3369 0.2562 0.9730 + 2824TIP3 H224620 1.091 4.534 5.498 0.3246 -0.4663 0.0276 + 2825TIP3 OH224621 4.525 4.906 5.246 -0.4966 -0.1593 0.3323 + 2825TIP3 H124622 4.545 4.998 5.260 -1.0793 0.1688 -0.8362 + 2825TIP3 H224623 4.610 4.863 5.243 -0.1300 0.6080 -0.7484 + 2826TIP3 OH224624 3.829 4.026 1.362 -0.2951 0.0467 0.6431 + 2826TIP3 H124625 3.917 4.056 1.385 -0.5249 0.6107 0.8202 + 2826TIP3 H224626 3.771 4.085 1.410 -0.7730 0.1578 -0.0558 + 2827TIP3 OH224627 5.754 4.226 5.263 -0.0542 -0.0612 -0.3972 + 2827TIP3 H124628 5.767 4.239 5.169 -0.7708 -1.6675 -0.7479 + 2827TIP3 H224629 5.690 4.155 5.269 1.7014 -1.6038 1.2908 + 2828TIP3 OH224630 4.049 5.833 1.303 0.2699 0.0482 -0.8163 + 2828TIP3 H124631 4.077 5.876 1.223 0.2209 -0.6866 -1.2436 + 2828TIP3 H224632 4.106 5.868 1.372 0.3118 0.6796 -1.1758 + 2829TIP3 OH224633 6.729 1.087 1.153 0.0453 -0.2525 -0.0166 + 2829TIP3 H124634 6.796 1.128 1.098 0.7851 -0.5976 0.6114 + 2829TIP3 H224635 6.752 1.113 1.242 1.2845 -2.9891 0.5573 + 2830TIP3 OH224636 5.244 1.879 0.210 -0.0209 0.3126 -0.0229 + 2830TIP3 H124637 5.270 1.960 0.253 0.0595 0.4818 -0.3813 + 2830TIP3 H224638 5.148 1.881 0.211 -0.0201 0.1859 0.3821 + 2831TIP3 OH224639 3.584 6.246 0.274 -0.6865 0.0600 -0.1755 + 2831TIP3 H124640 3.628 6.299 0.207 -1.9385 2.0351 0.4607 + 2831TIP3 H224641 3.636 6.166 0.279 -0.0094 0.2381 -2.8108 + 2832TIP3 OH224642 3.055 3.207 0.615 -0.9386 0.2005 0.0176 + 2832TIP3 H124643 2.973 3.183 0.658 0.2872 -0.9939 1.8086 + 2832TIP3 H224644 3.122 3.199 0.683 0.9003 -0.3865 -1.7583 + 2833TIP3 OH224645 3.008 6.233 0.345 -0.6384 -0.5403 0.1611 + 2833TIP3 H124646 2.987 6.209 0.436 -1.0160 0.7711 0.4449 + 2833TIP3 H224647 3.053 6.317 0.353 0.8535 -1.2239 -0.7677 + 2834TIP3 OH224648 4.561 5.162 5.259 0.0328 0.1345 -0.1514 + 2834TIP3 H124649 4.645 5.209 5.263 -0.5816 1.2138 0.2746 + 2834TIP3 H224650 4.529 5.178 5.170 0.5488 -0.7812 -0.5151 + 2835TIP3 OH224651 5.292 5.563 5.708 -0.0802 0.9651 -0.0433 + 2835TIP3 H124652 5.330 5.643 5.672 -0.0276 -0.0758 -2.4996 + 2835TIP3 H224653 5.367 5.510 5.734 -0.0478 1.0455 0.0256 + 2836TIP3 OH224654 2.970 1.231 1.354 0.1986 -0.9113 -0.0423 + 2836TIP3 H124655 2.894 1.196 1.401 -1.1883 0.6770 -0.9431 + 2836TIP3 H224656 3.005 1.299 1.411 -0.8822 0.3395 -0.8063 + 2837TIP3 OH224657 4.263 5.426 0.020 -0.3697 -0.3883 -0.0329 + 2837TIP3 H124658 4.224 5.439 6.346 -1.4132 0.6774 0.5844 + 2837TIP3 H224659 4.268 5.331 0.030 -2.5294 -0.5699 -0.2778 + 2838TIP3 OH224660 0.186 6.388 0.503 0.6176 -0.4090 -0.5437 + 2838TIP3 H124661 0.266 6.414 0.549 -0.0832 3.2059 -1.0630 + 2838TIP3 H224662 0.117 6.393 0.569 0.2632 0.4554 -0.9640 + 2839TIP3 OH224663 1.889 2.424 5.071 0.3825 0.4620 -0.5649 + 2839TIP3 H124664 1.846 2.339 5.063 2.3568 -0.5645 -1.0740 + 2839TIP3 H224665 1.858 2.475 4.996 0.3283 -0.3628 -1.1134 + 2840TIP3 OH224666 3.005 0.027 5.255 0.4461 0.0960 0.0930 + 2840TIP3 H124667 2.932 6.882 5.239 1.7192 -1.1115 -1.5114 + 2840TIP3 H224668 2.968 0.114 5.238 -0.2083 -0.6121 -2.5798 + 2841TIP3 OH224669 3.287 1.683 5.810 -0.8824 -0.5733 0.7830 + 2841TIP3 H124670 3.363 1.641 5.770 0.2220 2.2164 -0.2819 + 2841TIP3 H224671 3.212 1.644 5.766 -0.1376 -2.9606 1.4400 + 2842TIP3 OH224672 1.748 6.150 6.198 -0.4189 -0.3680 -0.2113 + 2842TIP3 H124673 1.724 6.225 6.144 -0.2658 -0.8827 -1.0054 + 2842TIP3 H224674 1.840 6.134 6.175 -0.6264 -1.1662 -0.4887 + 2843TIP3 OH224675 4.108 4.554 6.132 0.6858 0.0281 -0.8541 + 2843TIP3 H124676 4.086 4.470 6.172 0.7627 0.1031 -0.6498 + 2843TIP3 H224677 4.183 4.585 6.183 2.3768 -0.9967 -2.5524 + 2844TIP3 OH224678 0.960 3.122 0.055 0.0273 0.2706 0.3689 + 2844TIP3 H124679 0.937 3.172 0.133 -3.3881 -1.8918 0.9890 + 2844TIP3 H224680 0.990 3.187 6.404 -0.9387 2.6175 2.1900 + 2845TIP3 OH224681 3.175 0.984 1.882 0.0926 -0.8078 0.3512 + 2845TIP3 H124682 3.184 0.909 1.823 0.8510 -1.3718 1.1613 + 2845TIP3 H224683 3.087 1.018 1.864 0.5986 -0.4442 -1.6872 + 2846TIP3 OH224684 6.700 0.846 5.515 0.3363 0.4466 0.0134 + 2846TIP3 H124685 6.668 0.757 5.498 0.0665 0.4874 0.3128 + 2846TIP3 H224686 6.640 0.903 5.467 2.7219 0.3160 -3.4862 + 2847TIP3 OH224687 2.950 1.295 0.380 0.3145 0.2141 -0.7432 + 2847TIP3 H124688 3.001 1.330 0.307 0.3898 2.8134 0.4146 + 2847TIP3 H224689 2.985 1.341 0.457 0.1373 -2.2860 0.9628 + 2848TIP3 OH224690 1.400 5.332 0.468 0.3545 0.2321 0.2807 + 2848TIP3 H124691 1.450 5.259 0.432 -0.3539 -0.3092 0.3901 + 2848TIP3 H224692 1.309 5.310 0.452 -0.0891 -0.6448 3.4779 + 2849TIP3 OH224693 2.830 2.443 1.456 0.0825 0.2348 -0.1454 + 2849TIP3 H124694 2.858 2.356 1.428 0.4928 0.2442 0.2240 + 2849TIP3 H224695 2.739 2.431 1.485 0.9748 -0.6760 2.5290 + 2850TIP3 OH224696 5.468 2.474 0.512 -0.6518 0.2331 0.4201 + 2850TIP3 H124697 5.375 2.475 0.487 -0.4978 0.1329 -0.1684 + 2850TIP3 H224698 5.495 2.566 0.506 -0.0944 -0.0283 -1.8151 + 2851TIP3 OH224699 2.860 1.498 5.276 0.5734 0.6674 -0.1700 + 2851TIP3 H124700 2.784 1.541 5.315 0.4931 1.3865 -1.0747 + 2851TIP3 H224701 2.888 1.434 5.341 0.7907 2.2069 1.3463 + 2852TIP3 OH224702 0.931 5.679 5.276 -0.1942 -0.4813 0.0114 + 2852TIP3 H124703 1.026 5.676 5.291 -0.1161 0.0444 -0.3442 + 2852TIP3 H224704 0.922 5.680 5.181 -0.5928 -1.3514 0.0349 + 2853TIP3 OH224705 1.634 1.302 0.739 0.4653 0.5349 -0.3642 + 2853TIP3 H124706 1.653 1.215 0.704 -1.1444 -0.3713 0.8911 + 2853TIP3 H224707 1.664 1.300 0.829 0.6686 1.3804 -0.4033 + 2854TIP3 OH224708 3.759 5.030 5.320 0.2216 -0.0788 1.0367 + 2854TIP3 H124709 3.742 5.044 5.413 -0.2507 1.3282 0.7533 + 2854TIP3 H224710 3.828 5.093 5.299 -0.1672 0.1028 0.2772 + 2855TIP3 OH224711 5.849 2.472 0.310 0.0086 -0.4793 -0.0623 + 2855TIP3 H124712 5.810 2.536 0.370 -2.1465 -2.3451 0.6615 + 2855TIP3 H224713 5.911 2.423 0.365 2.9195 1.8661 -0.9907 + 2856TIP3 OH224714 3.011 0.896 0.486 -0.1135 -0.7113 -0.0080 + 2856TIP3 H124715 3.104 0.895 0.464 -0.1011 0.1337 -0.0287 + 2856TIP3 H224716 2.975 0.819 0.442 0.1431 0.2299 -1.9554 + 2857TIP3 OH224717 5.167 4.499 6.271 -0.3226 0.0674 -0.5360 + 2857TIP3 H124718 5.128 4.474 6.354 -0.3636 0.9420 -0.2765 + 2857TIP3 H224719 5.252 4.455 6.270 -0.9619 -1.1876 -0.7372 + 2858TIP3 OH224720 4.139 2.306 5.084 -0.4124 -0.5082 -0.2970 + 2858TIP3 H124721 4.115 2.214 5.071 0.3562 -0.6289 -0.9177 + 2858TIP3 H224722 4.175 2.334 5.000 -3.1964 1.2036 -1.0772 + 2859TIP3 OH224723 6.431 4.360 5.636 -0.5033 0.6271 0.0176 + 2859TIP3 H124724 6.343 4.330 5.612 0.2506 -0.5482 -1.4519 + 2859TIP3 H224725 6.445 4.438 5.583 -0.1528 0.0258 -0.7848 + 2860TIP3 OH224726 4.679 3.168 0.386 -0.1909 0.0326 -0.3414 + 2860TIP3 H124727 4.690 3.231 0.457 1.2218 -2.6584 2.0566 + 2860TIP3 H224728 4.593 3.129 0.403 -0.2366 -0.0054 -0.6569 + 2861TIP3 OH224729 6.142 6.093 0.809 -0.2551 0.0333 0.0148 + 2861TIP3 H124730 6.117 6.184 0.794 0.3641 0.0060 -1.3243 + 2861TIP3 H224731 6.089 6.066 0.884 0.3175 1.8060 1.1427 + 2862TIP3 OH224732 5.060 4.811 5.099 0.3686 0.7151 0.0111 + 2862TIP3 H124733 5.075 4.882 5.035 -0.4941 0.1572 -0.8457 + 2862TIP3 H224734 5.086 4.849 5.183 1.6808 1.4254 -0.6813 + 2863TIP3 OH224735 0.638 3.736 0.907 -0.4550 0.2919 -0.3705 + 2863TIP3 H124736 0.725 3.696 0.902 -0.2647 0.6272 0.2394 + 2863TIP3 H224737 0.623 3.771 0.819 -0.0594 0.0500 -0.5363 + 2864TIP3 OH224738 6.079 6.287 5.131 -0.2555 0.4874 -0.3166 + 2864TIP3 H124739 6.030 6.356 5.087 -0.7975 0.9674 1.0018 + 2864TIP3 H224740 6.013 6.237 5.179 0.3663 0.2325 0.2900 + 2865TIP3 OH224741 3.199 1.478 1.052 0.3889 -0.5378 -0.0244 + 2865TIP3 H124742 3.120 1.529 1.032 1.1241 1.4296 1.6335 + 2865TIP3 H224743 3.255 1.490 0.975 0.3264 0.8185 0.1021 + 2866TIP3 OH224744 4.498 6.243 6.338 0.3292 -0.1547 -0.0454 + 2866TIP3 H124745 4.477 6.275 0.014 2.0956 -0.1872 0.4178 + 2866TIP3 H224746 4.471 6.151 6.339 2.2061 -0.7512 1.2031 + 2867TIP3 OH224747 5.085 1.773 0.499 -0.2221 -0.0591 -0.0005 + 2867TIP3 H124748 5.047 1.813 0.421 2.6565 2.7739 -0.1116 + 2867TIP3 H224749 5.016 1.781 0.566 -1.9588 -0.6660 -1.6136 + 2868TIP3 OH224750 3.447 6.804 1.293 -0.7430 -0.5827 -0.2181 + 2868TIP3 H124751 3.480 6.716 1.308 -1.9976 -0.9878 0.2120 + 2868TIP3 H224752 3.525 6.860 1.298 0.1155 -1.6873 -0.8333 + 2869TIP3 OH224753 4.391 0.656 5.341 -0.3941 0.0182 -0.6537 + 2869TIP3 H124754 4.330 0.676 5.269 1.7316 1.3659 -2.2126 + 2869TIP3 H224755 4.391 0.561 5.346 -4.3218 -0.0757 1.0536 + 2870TIP3 OH224756 2.169 5.423 6.082 -0.3016 -0.1783 -0.3946 + 2870TIP3 H124757 2.224 5.383 6.014 -1.0257 0.2666 -1.2654 + 2870TIP3 H224758 2.128 5.349 6.126 -0.3338 -0.4587 -0.8835 + 2871TIP3 OH224759 6.793 3.127 1.054 0.0878 -0.1784 -0.2238 + 2871TIP3 H124760 6.824 3.038 1.069 2.9521 0.5996 -1.0293 + 2871TIP3 H224761 6.830 3.177 1.127 0.2348 0.7082 -0.9002 + 2872TIP3 OH224762 4.688 6.388 6.213 -0.3975 0.0363 -0.1006 + 2872TIP3 H124763 4.625 6.332 6.258 -1.1118 1.1619 0.3401 + 2872TIP3 H224764 4.693 6.467 6.267 -1.0100 1.2814 -1.7790 + 2873TIP3 OH224765 2.889 4.312 0.883 -0.0960 -0.1133 -0.2021 + 2873TIP3 H124766 2.801 4.305 0.920 0.1720 0.3746 0.5427 + 2873TIP3 H224767 2.939 4.362 0.948 0.8272 -0.6989 -0.4379 + 2874TIP3 OH224768 4.592 0.652 0.743 -0.3166 0.2059 -0.1470 + 2874TIP3 H124769 4.588 0.657 0.839 1.8728 0.8469 -0.0267 + 2874TIP3 H224770 4.560 0.564 0.722 -0.6314 -0.0191 1.1810 + 2875TIP3 OH224771 0.890 0.076 6.288 -0.2618 0.4786 -0.1058 + 2875TIP3 H124772 0.802 0.068 6.324 0.5846 0.3207 2.0640 + 2875TIP3 H224773 0.877 0.079 6.193 -2.4561 -1.4311 0.0494 + 2876TIP3 OH224774 5.709 1.825 1.370 -0.1222 0.2865 0.3334 + 2876TIP3 H124775 5.789 1.845 1.420 -0.1525 -0.5212 0.7226 + 2876TIP3 H224776 5.649 1.896 1.393 0.3923 0.7745 0.2274 + 2877TIP3 OH224777 3.135 0.550 0.238 0.1456 -0.2850 0.5075 + 2877TIP3 H124778 3.191 0.618 0.201 -0.1761 0.2850 1.0495 + 2877TIP3 H224779 3.195 0.497 0.291 0.9073 -1.9940 -1.8877 + 2878TIP3 OH224780 4.808 1.651 1.280 -0.6701 -0.5090 -0.3950 + 2878TIP3 H124781 4.716 1.669 1.301 -0.2782 0.3988 0.6332 + 2878TIP3 H224782 4.853 1.652 1.364 0.1175 -2.1647 -0.7458 + 2879TIP3 OH224783 0.250 4.407 0.500 0.4433 0.0165 -0.5090 + 2879TIP3 H124784 0.230 4.348 0.426 -0.4885 0.9237 -0.9895 + 2879TIP3 H224785 0.274 4.347 0.571 -1.0946 -0.9967 -0.7889 + 2880TIP3 OH224786 3.268 5.358 5.695 0.0644 -0.1543 0.0972 + 2880TIP3 H124787 3.300 5.436 5.741 -0.9359 0.5829 -0.4300 + 2880TIP3 H224788 3.224 5.392 5.617 0.0065 -1.2749 -0.3715 + 2881TIP3 OH224789 0.281 5.933 4.924 -0.0232 -0.4544 -0.0467 + 2881TIP3 H124790 0.257 5.859 4.868 1.9523 -0.8360 -0.4912 + 2881TIP3 H224791 0.350 5.978 4.876 0.9093 -0.0960 1.5361 + 2882TIP3 OH224792 5.963 3.027 5.221 -0.1314 0.3641 -0.6467 + 2882TIP3 H124793 5.869 3.025 5.203 -0.1829 0.3729 -0.3866 + 2882TIP3 H224794 5.969 3.064 5.309 0.2632 2.6596 -1.5742 + 2883TIP3 OH224795 6.846 5.013 0.498 0.3788 0.0475 0.1264 + 2883TIP3 H124796 6.766 4.961 0.506 1.6105 -2.0487 -0.3540 + 2883TIP3 H224797 6.908 4.970 0.557 1.0300 1.9443 0.8819 + 2884TIP3 OH224798 3.245 2.600 0.912 -0.2565 0.2112 -0.1144 + 2884TIP3 H124799 3.249 2.542 0.836 0.2496 0.5077 -0.3154 + 2884TIP3 H224800 3.220 2.542 0.985 1.9836 -0.6260 0.0522 + 2885TIP3 OH224801 2.608 4.073 1.168 -0.4397 0.6152 0.0518 + 2885TIP3 H124802 2.590 4.167 1.176 1.8439 1.0444 1.1142 + 2885TIP3 H224803 2.654 4.052 1.250 -1.1766 -1.5132 -0.0415 + 2886TIP3 OH224804 3.709 2.850 0.548 0.4021 -0.1116 0.3796 + 2886TIP3 H124805 3.665 2.908 0.609 1.2611 1.9766 -0.8847 + 2886TIP3 H224806 3.694 2.889 0.462 3.7495 0.1589 -0.2296 + 2887TIP3 OH224807 6.171 2.946 1.533 0.6720 -0.4161 -0.1497 + 2887TIP3 H124808 6.236 2.995 1.584 -0.3370 0.9401 -0.1264 + 2887TIP3 H224809 6.119 2.900 1.600 -0.3962 1.0454 0.0751 + 2888TIP3 OH224810 3.003 3.857 4.848 0.1233 0.3807 -0.1149 + 2888TIP3 H124811 2.911 3.832 4.859 0.4358 -0.1994 1.6180 + 2888TIP3 H224812 3.051 3.775 4.860 0.8890 0.7214 -0.7530 + 2889TIP3 OH224813 0.333 3.952 0.611 0.1930 -0.2458 -0.0929 + 2889TIP3 H124814 0.298 3.896 0.680 0.1960 -0.0004 0.1111 + 2889TIP3 H224815 0.398 4.007 0.655 -1.5498 1.6415 0.2464 + 2890TIP3 OH224816 6.731 1.685 1.120 0.0633 0.0172 0.0357 + 2890TIP3 H124817 6.791 1.704 1.048 -2.6402 2.4764 -1.7786 + 2890TIP3 H224818 6.760 1.742 1.191 1.2164 -0.5427 0.0323 + 2891TIP3 OH224819 3.199 2.140 5.082 0.3540 0.1173 0.1035 + 2891TIP3 H124820 3.210 2.049 5.053 1.6030 0.1290 0.4662 + 2891TIP3 H224821 3.270 2.187 5.039 -1.1592 1.2514 -1.2811 + 2892TIP3 OH224822 4.248 5.767 5.704 -0.1885 0.3536 0.2492 + 2892TIP3 H124823 4.316 5.701 5.686 -1.8213 -1.4031 0.2208 + 2892TIP3 H224824 4.180 5.749 5.639 -0.3079 2.7108 -0.3576 + 2893TIP3 OH224825 6.278 4.929 0.610 1.1442 -0.3368 0.3946 + 2893TIP3 H124826 6.297 4.904 0.701 -0.5400 -1.3594 0.5061 + 2893TIP3 H224827 6.182 4.933 0.606 1.2174 0.9751 -1.0271 + 2894TIP3 OH224828 4.668 2.710 2.134 0.1934 -0.0594 0.5936 + 2894TIP3 H124829 4.753 2.753 2.128 -0.3609 1.0181 0.2264 + 2894TIP3 H224830 4.675 2.636 2.073 0.2732 1.0784 -0.8486 + 2895TIP3 OH224831 5.814 3.387 4.077 -0.2310 0.3907 0.0509 + 2895TIP3 H124832 5.780 3.475 4.060 -0.8663 -0.2255 -2.3042 + 2895TIP3 H224833 5.736 3.333 4.091 0.1529 0.1806 1.4561 + 2896TIP3 OH224834 4.170 6.238 0.258 -0.2701 -0.3554 -0.0675 + 2896TIP3 H124835 4.226 6.161 0.243 -0.8037 -0.6600 -0.5202 + 2896TIP3 H224836 4.217 6.288 0.324 0.4597 -0.6949 -0.3090 + 2897TIP3 OH224837 4.655 4.141 0.139 0.1598 1.0063 -0.0071 + 2897TIP3 H124838 4.606 4.102 0.067 0.1881 1.1931 -0.1281 + 2897TIP3 H224839 4.644 4.235 0.128 1.0824 1.0794 -0.4298 + 2898TIP3 OH224840 6.811 2.903 6.280 0.6216 -0.1923 -0.0583 + 2898TIP3 H124841 6.896 2.863 6.259 0.2416 -0.3702 -1.3229 + 2898TIP3 H224842 6.819 2.993 6.250 1.1165 0.4617 1.8624 + 2899TIP3 OH224843 3.715 1.014 6.365 0.0516 0.8782 0.6971 + 2899TIP3 H124844 3.768 0.956 0.007 0.8372 1.2039 0.2891 + 2899TIP3 H224845 3.626 1.003 6.398 0.1516 -0.6784 0.5264 + 2900TIP3 OH224846 4.749 0.606 0.040 -0.1911 -0.2400 0.2915 + 2900TIP3 H124847 4.770 0.513 0.035 -0.7297 -0.4360 1.3302 + 2900TIP3 H224848 4.779 0.632 0.127 -0.1535 0.5349 0.0538 + 2901TIP3 OH224849 5.399 6.333 5.203 0.9126 0.5663 -0.2282 + 2901TIP3 H124850 5.329 6.302 5.147 1.2008 0.9698 -0.8326 + 2901TIP3 H224851 5.412 6.424 5.177 -0.2065 1.3815 1.7826 + 2902TIP3 OH224852 4.930 4.117 0.685 -0.1887 -0.4575 0.3432 + 2902TIP3 H124853 4.921 4.048 0.750 -0.1035 0.8358 1.7874 + 2902TIP3 H224854 5.024 4.137 0.685 -0.2247 -0.2841 0.0045 + 2903TIP3 OH224855 5.871 2.945 6.335 -0.7782 -0.0358 -0.9762 + 2903TIP3 H124856 5.810 3.019 6.332 -0.5498 0.1714 -0.4858 + 2903TIP3 H224857 5.957 2.985 6.323 -0.5382 -0.0711 0.4923 + 2904TIP3 OH224858 0.660 5.544 4.650 0.1639 0.2877 -0.1431 + 2904TIP3 H124859 0.592 5.477 4.649 -0.5461 1.0098 -0.8342 + 2904TIP3 H224860 0.618 5.621 4.688 0.5962 0.7366 -0.5613 + 2905TIP3 OH224861 3.707 1.911 0.506 0.0239 0.4074 -0.1444 + 2905TIP3 H124862 3.767 1.877 0.440 -1.2254 -0.6667 -0.7777 + 2905TIP3 H224863 3.656 1.834 0.533 -1.3398 1.3565 0.0658 + 2906TIP3 OH224864 5.572 0.643 6.386 0.6460 0.0332 -0.0020 + 2906TIP3 H124865 5.529 0.581 0.033 -0.6864 -0.6737 -1.6284 + 2906TIP3 H224866 5.593 0.718 0.030 -0.3774 -0.6744 1.4089 + 2907TIP3 OH224867 5.900 6.068 0.945 0.6038 -0.4613 0.0611 + 2907TIP3 H124868 5.809 6.056 0.918 0.3605 0.4834 0.3972 + 2907TIP3 H224869 5.914 6.162 0.937 1.4011 -0.5406 0.4885 + 2908TIP3 OH224870 5.213 2.580 0.033 0.0247 0.2687 0.1670 + 2908TIP3 H124871 5.270 2.557 0.106 -0.3278 -0.9631 0.0719 + 2908TIP3 H224872 5.131 2.534 0.051 -0.2943 0.5021 -0.6591 + 2909TIP3 OH224873 6.477 4.996 0.455 0.0217 0.3059 -0.3155 + 2909TIP3 H124874 6.538 4.934 0.495 -1.7177 -0.8703 0.6668 + 2909TIP3 H224875 6.396 4.986 0.506 -0.6906 2.5626 -0.8757 + 2910TIP3 OH224876 5.226 4.664 4.921 -0.1972 -0.3342 -1.0814 + 2910TIP3 H124877 5.156 4.704 4.869 -0.5778 -0.3669 -0.6018 + 2910TIP3 H224878 5.203 4.685 5.012 -0.1994 -1.3148 -0.8456 + 2911TIP3 OH224879 3.857 6.228 5.296 -0.2478 -0.1988 -0.4040 + 2911TIP3 H124880 3.876 6.241 5.203 -0.0883 1.3311 -0.1842 + 2911TIP3 H224881 3.935 6.261 5.341 -1.0901 0.8776 0.3221 + 2912TIP3 OH224882 3.750 0.674 6.297 -0.8628 -0.0975 -0.0041 + 2912TIP3 H124883 3.792 0.742 6.350 -1.7314 -0.8601 1.7374 + 2912TIP3 H224884 3.798 0.594 6.318 -0.3583 -0.2126 -1.4427 + 2913TIP3 OH224885 2.126 0.875 0.501 0.0274 0.1058 0.1176 + 2913TIP3 H124886 2.094 0.817 0.570 -0.6114 2.0897 1.5732 + 2913TIP3 H224887 2.220 0.881 0.516 0.5062 -2.1990 -1.4157 + 2914TIP3 OH224888 1.987 1.849 5.602 0.6641 0.2676 0.3614 + 2914TIP3 H124889 1.921 1.888 5.544 -0.9949 -1.0642 1.2506 + 2914TIP3 H224890 2.046 1.803 5.544 0.3265 0.7833 -0.4142 + 2915TIP3 OH224891 6.134 6.012 5.305 0.4880 0.5870 -0.0746 + 2915TIP3 H124892 6.047 6.048 5.289 0.7926 1.1059 -0.6419 + 2915TIP3 H224893 6.119 5.920 5.324 -0.1234 0.4578 -1.0616 + 2916TIP3 OH224894 5.871 1.185 1.263 -0.1412 0.0341 0.8947 + 2916TIP3 H124895 5.903 1.197 1.353 -1.1799 0.6225 1.2008 + 2916TIP3 H224896 5.894 1.095 1.242 -1.7951 -0.8519 2.5768 + 2917TIP3 OH224897 4.315 3.101 6.108 -0.7384 0.3255 -0.1576 + 2917TIP3 H124898 4.295 3.013 6.075 1.9980 -0.9692 1.3744 + 2917TIP3 H224899 4.304 3.158 6.031 -0.1995 -1.6966 -1.8226 + 2918TIP3 OH224900 2.781 1.474 5.933 1.0328 0.3245 0.1667 + 2918TIP3 H124901 2.784 1.489 6.028 -2.4424 0.0497 0.4482 + 2918TIP3 H224902 2.851 1.411 5.916 1.6532 0.2760 2.5590 + 2919TIP3 OH224903 5.741 1.347 1.495 -0.3859 -0.3811 0.0405 + 2919TIP3 H124904 5.825 1.308 1.521 -0.1704 -0.4578 -0.7430 + 2919TIP3 H224905 5.739 1.431 1.540 0.8493 0.3252 -1.1439 + 2920TIP3 OH224906 4.308 1.280 0.064 0.1497 -0.0127 0.0168 + 2920TIP3 H124907 4.260 1.199 0.084 -0.4276 0.2775 -0.1786 + 2920TIP3 H224908 4.347 1.306 0.147 -0.1115 -0.2052 0.2004 + 2921TIP3 OH224909 1.894 6.415 1.355 0.2723 0.6080 0.2090 + 2921TIP3 H124910 1.904 6.320 1.361 -0.4395 0.5943 1.3589 + 2921TIP3 H224911 1.976 6.451 1.388 0.7617 0.4126 -0.7378 + 2922TIP3 OH224912 0.546 2.643 5.637 -0.2499 0.0782 -0.0643 + 2922TIP3 H124913 0.624 2.592 5.658 -0.8866 -0.8614 0.0846 + 2922TIP3 H224914 0.563 2.677 5.549 -0.0709 -0.9232 -0.4310 + 2923TIP3 OH224915 5.124 3.546 1.203 -0.0811 -0.0569 0.3771 + 2923TIP3 H124916 5.202 3.525 1.152 0.6023 -1.4107 1.8815 + 2923TIP3 H224917 5.157 3.596 1.278 -0.7489 -0.0583 0.6828 + 2924TIP3 OH224918 1.063 5.788 0.297 -0.5041 -0.1779 0.0211 + 2924TIP3 H124919 1.138 5.744 0.336 1.1216 0.3112 -2.3508 + 2924TIP3 H224920 1.034 5.850 0.364 2.2900 0.8008 0.4843 + 2925TIP3 OH224921 4.396 3.903 0.570 0.1851 -0.2143 0.4280 + 2925TIP3 H124922 4.379 3.891 0.664 0.6224 1.4968 0.7614 + 2925TIP3 H224923 4.309 3.915 0.532 0.1142 0.8665 0.9087 + 2926TIP3 OH224924 4.938 1.227 5.645 -0.0355 0.3285 -0.3639 + 2926TIP3 H124925 4.864 1.287 5.636 -0.0857 0.4035 0.4839 + 2926TIP3 H224926 4.979 1.227 5.559 -1.1546 0.1058 -0.9177 + 2927TIP3 OH224927 4.708 0.872 1.690 -0.3860 -0.4631 -0.4409 + 2927TIP3 H124928 4.765 0.795 1.696 0.4021 0.1958 1.3258 + 2927TIP3 H224929 4.629 0.840 1.646 0.2673 -2.0635 -0.5298 + 2928TIP3 OH224930 0.754 5.925 0.770 -0.6245 -0.1019 -0.4729 + 2928TIP3 H124931 0.826 5.864 0.783 1.2518 1.8262 -1.1924 + 2928TIP3 H224932 0.712 5.931 0.856 1.6912 0.6031 0.6865 + 2929TIP3 OH224933 5.968 3.530 4.291 -0.2238 0.4547 -0.3707 + 2929TIP3 H124934 5.894 3.478 4.258 -1.2823 1.5123 0.2549 + 2929TIP3 H224935 5.995 3.485 4.371 -1.4259 1.0647 0.4129 + 2930TIP3 OH224936 3.993 2.106 1.391 0.1518 0.2265 0.1315 + 2930TIP3 H124937 4.020 2.016 1.409 -0.3004 0.2789 1.0908 + 2930TIP3 H224938 4.051 2.160 1.444 0.2515 0.4987 -0.2472 + 2931TIP3 OH224939 4.953 4.914 5.791 0.0985 0.2842 -0.4520 + 2931TIP3 H124940 4.883 4.971 5.821 -1.5427 -1.3945 -0.8507 + 2931TIP3 H224941 4.957 4.929 5.696 -0.3544 -0.2449 -0.5616 + 2932TIP3 OH224942 4.122 5.071 0.470 0.3755 -0.0962 0.4885 + 2932TIP3 H124943 4.066 5.012 0.520 -0.8756 -0.7455 -1.5263 + 2932TIP3 H224944 4.190 5.015 0.434 0.1734 -0.0105 -0.0421 + 2933TIP3 OH224945 5.010 2.944 1.413 -0.3408 -0.3325 0.2098 + 2933TIP3 H124946 5.078 2.897 1.365 -1.2059 -2.1233 0.6440 + 2933TIP3 H224947 5.054 2.980 1.490 0.6052 0.7147 -0.7875 + 2934TIP3 OH224948 0.709 6.912 4.723 0.3040 0.2854 0.9391 + 2934TIP3 H124949 0.708 6.847 4.652 0.9880 1.2071 0.0594 + 2934TIP3 H224950 0.754 6.868 4.795 0.6892 -0.2558 0.3823 + 2935TIP3 OH224951 6.342 4.106 5.246 0.3120 -0.0280 0.4358 + 2935TIP3 H124952 6.384 4.036 5.196 0.7084 0.6192 -0.1584 + 2935TIP3 H224953 6.248 4.092 5.234 0.3518 -1.1503 1.2994 + 2936TIP3 OH224954 6.837 2.346 5.505 -0.7735 0.4948 0.1195 + 2936TIP3 H124955 6.772 2.380 5.566 -0.1038 -1.3169 1.9636 + 2936TIP3 H224956 6.801 2.263 5.474 -0.1540 0.3579 -0.2616 + 2937TIP3 OH224957 5.427 0.478 0.151 0.1292 0.3638 0.0056 + 2937TIP3 H124958 5.373 0.516 0.220 -1.1481 -1.0998 -0.1398 + 2937TIP3 H224959 5.451 0.392 0.183 0.9619 0.3188 -0.6791 + 2938TIP3 OH224960 1.364 2.332 0.938 -0.4159 -0.4417 -0.4486 + 2938TIP3 H124961 1.327 2.403 0.991 0.2097 -1.1458 0.9947 + 2938TIP3 H224962 1.355 2.361 0.848 -1.0482 1.0410 0.0741 + 2939TIP3 OH224963 2.841 1.475 5.546 -0.1934 0.0602 0.2608 + 2939TIP3 H124964 2.921 1.423 5.539 0.0169 0.4463 -0.2288 + 2939TIP3 H224965 2.870 1.563 5.567 -0.4784 0.2358 -0.0603 + 2940TIP3 OH224966 4.262 4.864 0.351 -0.1500 0.9397 0.6523 + 2940TIP3 H124967 4.353 4.836 0.364 -0.1065 0.4506 -0.5681 + 2940TIP3 H224968 4.211 4.784 0.363 -0.1793 0.6544 -1.1145 + 2941TIP3 OH224969 1.455 3.080 1.267 0.3585 0.0283 0.3073 + 2941TIP3 H124970 1.419 3.137 1.200 1.4389 0.5816 0.1776 + 2941TIP3 H224971 1.380 3.057 1.322 -0.0299 2.0252 0.7001 + 2942TIP3 OH224972 0.893 3.120 6.148 -0.3387 -0.1357 0.2206 + 2942TIP3 H124973 0.920 3.169 6.070 -0.4735 -1.5184 -0.7197 + 2942TIP3 H224974 0.941 3.162 6.220 -1.1997 2.0154 -0.3686 + 2943TIP3 OH224975 3.968 5.907 5.123 0.0501 -0.3992 -0.0031 + 2943TIP3 H124976 4.042 5.944 5.170 -0.1056 1.4984 -1.1633 + 2943TIP3 H224977 4.008 5.863 5.048 0.0244 0.9919 -0.8652 + 2944TIP3 OH224978 3.681 1.976 0.107 -0.0065 -0.3545 0.5520 + 2944TIP3 H124979 3.705 2.052 0.160 -1.9045 0.5141 0.2491 + 2944TIP3 H224980 3.674 1.904 0.170 -1.3362 0.4579 1.3728 + 2945TIP3 OH224981 6.886 3.818 0.960 -0.4166 0.2354 0.0037 + 2945TIP3 H124982 6.867 3.843 1.051 0.7561 -1.4402 0.7616 + 2945TIP3 H224983 6.860 3.726 0.954 -2.2815 0.8083 -1.9689 + 2946TIP3 OH224984 2.646 0.542 5.800 -0.2340 0.4183 -0.1779 + 2946TIP3 H124985 2.651 0.637 5.801 -1.0909 0.5069 -1.5743 + 2946TIP3 H224986 2.644 0.518 5.708 1.8751 -1.1080 0.0827 + 2947TIP3 OH224987 4.813 0.920 6.317 -0.0944 0.0980 -0.2748 + 2947TIP3 H124988 4.836 0.835 6.280 -1.2694 -0.0824 -0.6423 + 2947TIP3 H224989 4.722 0.909 6.346 -0.5705 1.4820 -1.1372 + 2948TIP3 OH224990 5.753 6.517 5.166 -0.0002 -0.0765 0.3921 + 2948TIP3 H124991 5.848 6.520 5.150 -0.0415 1.3487 0.3326 + 2948TIP3 H224992 5.714 6.527 5.080 -0.2436 -1.9409 0.2364 + 2949TIP3 OH224993 5.439 2.703 5.229 -0.1406 0.3444 0.3102 + 2949TIP3 H124994 5.401 2.711 5.142 0.3761 -1.5955 -0.1415 + 2949TIP3 H224995 5.401 2.623 5.265 0.5199 0.5004 1.4126 + 2950TIP3 OH224996 6.131 5.294 0.728 0.1414 0.4649 -0.2914 + 2950TIP3 H124997 6.147 5.288 0.822 -0.7173 0.5527 -0.1267 + 2950TIP3 H224998 6.208 5.254 0.688 -0.0328 -0.6947 0.4804 + 2951TIP3 OH224999 5.930 4.955 0.483 -0.4635 0.0617 0.0199 + 2951TIP3 H125000 5.964 4.975 0.570 2.1586 -0.8219 -0.7221 + 2951TIP3 H225001 5.835 4.954 0.495 -0.2495 1.1410 2.5838 + 2952TIP3 OH225002 3.018 1.638 2.131 -0.7440 0.6334 -0.1444 + 2952TIP3 H125003 3.111 1.613 2.137 -1.1085 -0.4858 4.5349 + 2952TIP3 H225004 3.020 1.727 2.096 2.0945 0.6302 -0.2713 + 2953TIP3 OH225005 3.783 1.666 5.082 0.5537 0.0967 0.1398 + 2953TIP3 H125006 3.696 1.628 5.069 -0.1419 1.7896 -0.4357 + 2953TIP3 H225007 3.774 1.722 5.159 1.0904 0.4003 -0.0128 + 2954TIP3 OH225008 3.375 1.793 6.356 -0.1803 0.4850 -0.5310 + 2954TIP3 H125009 3.314 1.788 0.018 0.1234 -2.0676 -0.3926 + 2954TIP3 H225010 3.338 1.734 6.290 1.8016 -0.6865 -0.6690 + 2955TIP3 OH225011 2.392 5.639 6.361 -0.0897 0.6121 0.2023 + 2955TIP3 H125012 2.335 5.638 0.026 1.0500 -0.4665 1.0665 + 2955TIP3 H225013 2.454 5.710 6.377 1.1435 -0.6061 1.0828 + 2956TIP3 OH225014 5.701 6.315 0.042 -0.7152 -0.2405 0.5223 + 2956TIP3 H125015 5.765 6.313 0.113 -0.6545 -0.3665 0.4631 + 2956TIP3 H225016 5.632 6.255 0.071 0.2914 -1.9700 -0.4640 + 2957TIP3 OH225017 3.752 0.590 5.204 0.6489 -0.7571 0.4780 + 2957TIP3 H125018 3.835 0.601 5.157 0.5926 0.5910 0.6598 + 2957TIP3 H225019 3.754 0.500 5.235 1.5214 -1.1015 -0.5261 + 2958TIP3 OH225020 2.660 0.513 0.274 -0.4804 -0.0435 0.1612 + 2958TIP3 H125021 2.678 0.420 0.291 -0.1172 0.2908 1.7461 + 2958TIP3 H225022 2.597 0.512 0.202 1.2387 -1.4238 -1.4300 + 2959TIP3 OH225023 4.881 0.418 0.789 -0.2298 -0.8016 0.3543 + 2959TIP3 H125024 4.827 0.469 0.850 -0.4916 1.0420 -1.3223 + 2959TIP3 H225025 4.934 0.361 0.846 -0.3099 0.9549 2.3020 + 2960TIP3 OH225026 1.927 5.162 4.520 -0.0762 -0.1106 -0.6397 + 2960TIP3 H125027 1.928 5.067 4.535 2.5402 -0.6346 -3.1349 + 2960TIP3 H225028 1.985 5.197 4.588 0.2906 -0.5444 -0.7202 + 2961TIP3 OH225029 3.447 5.011 0.009 0.0916 0.4048 -0.1014 + 2961TIP3 H125030 3.373 4.952 6.405 0.0040 0.5779 -0.3459 + 2961TIP3 H225031 3.492 4.973 0.084 -0.0452 0.1047 -0.1686 + 2962TIP3 OH225032 6.479 0.153 5.562 0.4578 0.2562 -0.5443 + 2962TIP3 H125033 6.384 0.154 5.559 0.4060 1.7460 0.6315 + 2962TIP3 H225034 6.501 0.065 5.593 -0.6001 0.4235 0.7360 + 2963TIP3 OH225035 5.083 1.745 1.571 -0.4107 0.6419 -0.0041 + 2963TIP3 H125036 5.053 1.693 1.646 0.8362 0.1343 0.1658 + 2963TIP3 H225037 5.090 1.834 1.605 -0.0899 0.4573 0.4202 + 2964TIP3 OH225038 5.497 3.758 4.816 0.9464 0.5161 -0.1751 + 2964TIP3 H125039 5.519 3.722 4.730 -1.0103 -0.4164 -0.3223 + 2964TIP3 H225040 5.468 3.847 4.798 -0.5151 -0.0291 -0.6593 + 2965TIP3 OH225041 0.856 1.417 5.938 0.1657 -0.2203 -0.2231 + 2965TIP3 H125042 0.834 1.475 6.011 -1.2872 -0.7692 -0.2126 + 2965TIP3 H225043 0.808 1.337 5.956 1.3636 -1.0840 -0.7697 + 2966TIP3 OH225044 1.973 2.417 0.958 0.0506 -0.4513 0.0117 + 2966TIP3 H125045 1.939 2.449 1.041 0.2503 1.1088 -0.4678 + 2966TIP3 H225046 2.058 2.380 0.979 -0.0299 -0.3397 0.5483 + 2967TIP3 OH225047 3.851 1.861 5.896 -0.4175 0.0224 -0.2556 + 2967TIP3 H125048 3.892 1.846 5.811 0.4923 -2.4428 0.5315 + 2967TIP3 H225049 3.757 1.851 5.879 -0.3219 0.4885 -1.1204 + 2968TIP3 OH225050 6.321 2.324 5.610 -0.1445 0.0421 -0.3208 + 2968TIP3 H125051 6.240 2.278 5.634 -1.0460 2.2737 1.2714 + 2968TIP3 H225052 6.291 2.401 5.562 1.2033 -0.0084 -1.2951 + 2969TIP3 OH225053 2.969 5.168 6.351 0.0248 0.6824 -0.3059 + 2969TIP3 H125054 2.912 5.107 6.398 0.1410 0.0031 -1.0285 + 2969TIP3 H225055 3.057 5.150 6.386 0.1753 -0.1159 -1.0517 + 2970TIP3 OH225056 4.793 3.043 0.172 -0.2014 0.0979 -0.9774 + 2970TIP3 H125057 4.762 3.085 0.253 -1.4769 -1.2317 -0.7197 + 2970TIP3 H225058 4.724 2.979 0.151 2.1994 -2.9077 -0.5295 + 2971TIP3 OH225059 5.000 1.956 4.583 -0.4819 -0.0318 0.5700 + 2971TIP3 H125060 4.926 1.902 4.556 1.5237 -1.8373 -1.7547 + 2971TIP3 H225061 5.077 1.911 4.549 1.6152 2.6410 1.3609 + 2972TIP3 OH225062 6.474 6.219 5.286 -0.4412 0.0468 0.2527 + 2972TIP3 H125063 6.431 6.165 5.352 -0.0634 -0.3938 0.1385 + 2972TIP3 H225064 6.558 6.242 5.324 0.8537 -2.2526 -1.0216 + 2973TIP3 OH225065 0.853 2.330 5.892 -0.6444 0.3160 -0.7480 + 2973TIP3 H125066 0.772 2.314 5.941 -0.6418 -1.3972 -1.2237 + 2973TIP3 H225067 0.921 2.285 5.944 -0.1851 0.7842 -0.9362 + 2974TIP3 OH225068 3.443 4.420 6.079 0.2222 0.0124 0.3880 + 2974TIP3 H125069 3.410 4.466 6.156 0.2683 -1.0242 1.0512 + 2974TIP3 H225070 3.530 4.458 6.064 1.3281 -1.4828 2.4405 + 2975TIP3 OH225071 4.164 2.435 0.290 0.1831 -0.1933 0.1595 + 2975TIP3 H125072 4.091 2.474 0.337 -1.0616 -0.4144 -1.4985 + 2975TIP3 H225073 4.149 2.340 0.297 -0.0881 -0.2268 -0.7541 + 2976TIP3 OH225074 0.743 1.355 0.802 -0.8794 -0.4794 -0.3521 + 2976TIP3 H125075 0.651 1.358 0.828 0.1655 -0.8739 4.2651 + 2976TIP3 H225076 0.766 1.446 0.786 -1.5486 -0.0600 0.9133 + 2977TIP3 OH225077 4.403 4.397 4.698 -0.3816 -0.1281 0.3318 + 2977TIP3 H125078 4.428 4.450 4.622 0.4537 0.4488 0.9854 + 2977TIP3 H225079 4.441 4.311 4.681 1.4354 0.4967 0.9080 + 2978TIP3 OH225080 0.870 2.770 5.828 0.0378 -0.0024 -0.4704 + 2978TIP3 H125081 0.845 2.703 5.765 -0.6037 -0.0265 -0.2045 + 2978TIP3 H225082 0.965 2.772 5.826 0.0194 0.0828 -1.5224 + 2979TIP3 OH225083 3.361 5.540 5.074 -0.3862 -0.6144 0.4023 + 2979TIP3 H125084 3.428 5.595 5.115 0.6991 0.5716 -2.6706 + 2979TIP3 H225085 3.296 5.602 5.041 -1.5432 -1.5495 0.8846 + 2980TIP3 OH225086 0.137 0.393 0.123 0.2903 -0.6660 -0.1422 + 2980TIP3 H125087 0.067 0.410 0.186 1.8979 -2.5390 2.3433 + 2980TIP3 H225088 0.207 0.454 0.147 -0.1670 0.8212 -2.2634 + 2981TIP3 OH225089 6.857 5.341 4.756 -0.0102 0.5417 0.1526 + 2981TIP3 H125090 0.031 5.332 4.721 -0.0603 -0.1632 0.1845 + 2981TIP3 H225091 6.801 5.337 4.679 -0.0794 -0.2691 0.2395 + 2982TIP3 OH225092 2.785 0.638 0.789 -0.2755 0.2821 0.1681 + 2982TIP3 H125093 2.798 0.733 0.787 -0.0416 0.2427 -0.2721 + 2982TIP3 H225094 2.785 0.616 0.882 -0.4697 0.7310 0.2810 + 2983TIP3 OH225095 2.111 4.397 0.291 0.3276 -0.6164 -0.3211 + 2983TIP3 H125096 2.053 4.368 0.361 -0.3145 -0.8329 -0.9247 + 2983TIP3 H225097 2.087 4.489 0.277 -0.8315 -1.0454 -1.4501 + 2984TIP3 OH225098 2.782 3.436 6.061 0.3505 -0.6218 0.7417 + 2984TIP3 H125099 2.858 3.385 6.033 -0.2580 -0.6718 -0.8760 + 2984TIP3 H225100 2.716 3.371 6.083 0.5434 -0.5630 1.5314 + 2985TIP3 OH225101 5.928 5.365 5.091 0.3560 0.4486 0.2543 + 2985TIP3 H125102 5.892 5.412 5.016 -0.3917 -0.4458 0.0410 + 2985TIP3 H225103 5.958 5.281 5.055 0.6683 0.3114 0.8219 + 2986TIP3 OH225104 1.682 5.861 0.010 0.0078 -0.1993 -0.5294 + 2986TIP3 H125105 1.604 5.827 0.054 -0.2052 0.0167 -0.7335 + 2986TIP3 H225106 1.749 5.794 0.024 -0.1319 -0.2572 -0.1090 + 2987TIP3 OH225107 5.583 6.669 0.475 0.2465 0.1206 0.1353 + 2987TIP3 H125108 5.493 6.703 0.480 0.1785 0.0464 -0.4799 + 2987TIP3 H225109 5.591 6.611 0.551 0.2799 1.3090 1.0688 + 2988TIP3 OH225110 1.763 5.113 6.147 -0.3148 0.1753 0.2286 + 2988TIP3 H125111 1.714 5.040 6.185 1.2685 -1.0901 -0.0659 + 2988TIP3 H225112 1.765 5.094 6.053 -1.3122 1.5138 -0.1006 + 2989TIP3 OH225113 5.185 2.686 5.554 -0.2503 1.0416 -0.1132 + 2989TIP3 H125114 5.129 2.666 5.629 0.1598 2.6900 0.6802 + 2989TIP3 H225115 5.130 2.672 5.478 -0.7240 -0.5334 0.4717 + 2990TIP3 OH225116 0.104 1.378 6.276 0.1998 -0.2867 0.4846 + 2990TIP3 H125117 0.015 1.343 6.288 0.2075 -0.3415 0.3803 + 2990TIP3 H225118 0.159 1.301 6.266 0.2584 -0.2520 0.5386 + 2991TIP3 OH225119 5.040 6.083 4.642 0.3760 0.4271 -0.2010 + 2991TIP3 H125120 5.051 6.100 4.735 3.3729 0.9233 -0.5457 + 2991TIP3 H225121 5.019 6.168 4.604 -1.3331 0.1391 0.0258 + 2992TIP3 OH225122 5.029 5.815 6.110 0.2761 -0.2529 -0.1420 + 2992TIP3 H125123 5.086 5.892 6.105 -1.8965 1.9219 3.7267 + 2992TIP3 H225124 5.036 5.775 6.023 4.0096 2.4131 -1.3559 + 2993TIP3 OH225125 5.836 1.348 0.737 0.9152 -0.2026 0.1524 + 2993TIP3 H125126 5.899 1.373 0.670 -1.8152 0.3754 -2.4594 + 2993TIP3 H225127 5.852 1.255 0.751 2.0977 -0.1590 -0.7222 + 2994TIP3 OH225128 0.937 4.280 5.611 -0.4183 0.1590 -0.0391 + 2994TIP3 H125129 0.893 4.213 5.559 1.4413 -2.4368 1.4738 + 2994TIP3 H225130 0.983 4.333 5.547 0.5759 -1.9917 -1.2352 + 2995TIP3 OH225131 2.718 2.628 5.943 0.5978 -0.0466 0.2969 + 2995TIP3 H125132 2.779 2.641 6.016 0.7634 0.6719 0.0383 + 2995TIP3 H225133 2.742 2.542 5.907 -0.4281 -1.0700 1.9614 + 2996TIP3 OH225134 3.878 5.350 0.191 -0.8429 -0.3703 -0.1461 + 2996TIP3 H125135 3.958 5.384 0.233 -0.9780 1.7058 -1.3997 + 2996TIP3 H225136 3.807 5.380 0.248 -0.8661 0.1890 -0.4572 + 2997TIP3 OH225137 2.231 5.280 4.197 0.1653 -0.0729 0.2108 + 2997TIP3 H125138 2.137 5.293 4.202 0.0588 -1.0272 0.9387 + 2997TIP3 H225139 2.251 5.278 4.104 -0.4210 0.8128 0.0517 + 2998TIP3 OH225140 0.191 4.814 5.293 0.6324 0.4546 -0.3685 + 2998TIP3 H125141 0.130 4.887 5.301 0.5451 0.6889 -2.5281 + 2998TIP3 H225142 0.251 4.824 5.367 -1.4397 0.6605 1.3785 + 2999TIP3 OH225143 6.720 2.035 0.304 0.2757 0.1458 -0.2135 + 2999TIP3 H125144 6.694 1.969 0.367 0.8146 -0.4349 -0.5933 + 2999TIP3 H225145 6.702 1.995 0.218 -0.5536 0.9630 -0.4421 + 3000TIP3 OH225146 1.456 3.525 5.307 -0.3948 0.1382 0.0890 + 3000TIP3 H125147 1.492 3.614 5.306 1.9030 -0.6797 -2.3607 + 3000TIP3 H225148 1.371 3.534 5.263 -1.0027 1.3134 1.3970 + 3001TIP3 OH225149 4.065 5.935 0.161 0.5748 0.3020 0.3572 + 3001TIP3 H125150 4.151 5.926 0.203 0.8201 0.3062 -0.1254 + 3001TIP3 H225151 4.036 5.845 0.148 -0.7401 0.2708 2.9414 + 3002TIP3 OH225152 1.047 4.201 5.869 -0.4104 -0.5206 -0.6210 + 3002TIP3 H125153 1.020 4.198 5.778 0.2557 -2.0086 -0.8040 + 3002TIP3 H225154 1.142 4.192 5.867 -0.3106 0.1697 0.1934 + 3003TIP3 OH225155 6.815 6.805 0.106 -0.6655 -0.4797 -0.3549 + 3003TIP3 H125156 6.888 6.753 0.140 -1.5168 -1.0204 0.7123 + 3003TIP3 H225157 6.848 6.895 0.103 0.2202 -0.8007 -0.4405 + 3004TIP3 OH225158 2.927 5.088 5.955 -0.4739 -0.1399 -0.1123 + 3004TIP3 H125159 2.924 5.134 5.871 0.0162 -1.0777 -0.6500 + 3004TIP3 H225160 2.840 5.049 5.963 -0.2624 -0.7168 -0.5697 + 3005TIP3 OH225161 1.421 6.801 0.286 -0.5153 -0.3465 0.3821 + 3005TIP3 H125162 1.375 6.754 0.216 -2.1722 0.1721 1.0744 + 3005TIP3 H225163 1.365 6.876 0.305 1.4454 1.2356 0.1826 + 3006TIP3 OH225164 4.662 3.837 0.243 -0.0524 0.6870 -0.3059 + 3006TIP3 H125165 4.625 3.919 0.210 0.8310 0.6497 -1.4348 + 3006TIP3 H225166 4.735 3.865 0.298 0.0591 0.6736 -0.4463 + 3007TIP3 OH225167 6.147 6.856 5.823 0.1511 -0.0367 -0.0070 + 3007TIP3 H125168 6.198 6.802 5.883 -0.3102 0.2487 0.6589 + 3007TIP3 H225169 6.117 6.796 5.755 1.6981 -0.1340 -0.6395 + 3008TIP3 OH225170 4.458 1.110 0.281 0.1968 0.0412 -0.0200 + 3008TIP3 H125171 4.448 1.203 0.299 -1.0636 0.2401 -1.5683 + 3008TIP3 H225172 4.391 1.068 0.336 0.3500 0.0895 0.2071 + 3009TIP3 OH225173 6.078 4.157 0.702 -0.3908 0.2438 0.0174 + 3009TIP3 H125174 6.099 4.075 0.747 3.8878 1.0424 -0.0940 + 3009TIP3 H225175 6.101 4.225 0.764 1.9820 1.3429 -1.9174 + 3010TIP3 OH225176 4.493 1.294 4.837 0.5156 -0.3088 0.1559 + 3010TIP3 H125177 4.557 1.237 4.793 0.7675 0.2391 -0.1886 + 3010TIP3 H225178 4.519 1.383 4.814 -2.1377 -0.0847 -2.4840 + 3011TIP3 OH225179 1.714 1.567 6.079 0.0544 -0.2048 -0.1794 + 3011TIP3 H125180 1.781 1.499 6.085 1.5557 1.2088 -0.3064 + 3011TIP3 H225181 1.759 1.648 6.102 -1.8085 0.7111 0.5174 + 3012TIP3 OH225182 3.758 4.476 0.304 -0.2876 -0.4041 -0.1527 + 3012TIP3 H125183 3.695 4.425 0.356 -0.6207 0.3467 0.1907 + 3012TIP3 H225184 3.709 4.554 0.278 0.5883 0.3367 0.3662 + 3013TIP3 OH225185 5.062 2.653 5.317 -0.3407 -0.4017 0.1352 + 3013TIP3 H125186 5.017 2.628 5.236 0.7309 1.6311 -1.1850 + 3013TIP3 H225187 5.060 2.749 5.317 1.3924 -0.3158 1.5325 + 3014TIP3 OH225188 5.473 1.070 0.532 -0.0527 0.2047 0.8060 + 3014TIP3 H125189 5.555 1.021 0.530 -0.4752 -0.5235 0.9603 + 3014TIP3 H225190 5.498 1.159 0.558 0.6276 -0.1326 1.3268 + 3015TIP3 OH225191 1.879 0.412 0.548 0.5828 0.0254 0.1898 + 3015TIP3 H125192 1.895 0.444 0.459 0.5028 0.3956 0.3075 + 3015TIP3 H225193 1.938 0.337 0.557 -1.4571 -1.8770 -1.1970 + 3016TIP3 OH225194 5.180 6.911 4.780 0.3612 0.2977 -0.4073 + 3016TIP3 H125195 5.200 6.882 4.691 1.6527 0.8071 -0.3072 + 3016TIP3 H225196 5.150 0.086 4.770 -0.9838 -0.1346 -0.4543 + 3017TIP3 OH225197 2.866 4.660 5.333 0.6321 -0.1535 0.2349 + 3017TIP3 H125198 2.950 4.698 5.358 1.0493 -0.8800 -0.0375 + 3017TIP3 H225199 2.850 4.692 5.244 0.8573 -0.4006 0.1041 + 3018TIP3 OH225200 4.020 5.405 1.024 0.7339 0.1826 -0.1627 + 3018TIP3 H125201 4.062 5.465 0.963 2.9100 -0.0468 1.0326 + 3018TIP3 H225202 4.034 5.443 1.110 -0.2855 -0.6580 0.4096 + 3019TIP3 OH225203 5.575 2.660 5.809 0.7255 -0.3237 -0.0898 + 3019TIP3 H125204 5.520 2.717 5.755 -0.4067 -0.7426 0.6059 + 3019TIP3 H225205 5.657 2.652 5.759 -0.7562 -1.8095 -2.4869 + 3020TIP3 OH225206 1.189 5.414 0.328 0.2671 -0.0040 0.4518 + 3020TIP3 H125207 1.206 5.373 0.243 2.3666 -0.9079 1.2317 + 3020TIP3 H225208 1.100 5.447 0.322 -0.0079 -1.0037 -1.7175 + 3021TIP3 OH225209 4.224 2.947 1.184 0.2141 -0.1386 -0.3899 + 3021TIP3 H125210 4.156 3.007 1.154 -0.1025 -0.7289 -0.8714 + 3021TIP3 H225211 4.259 2.907 1.105 0.3199 -0.6938 -0.0736 + 3022TIP3 OH225212 0.732 3.981 1.166 0.0668 -0.2145 -0.2550 + 3022TIP3 H125213 0.711 3.961 1.075 2.5665 1.6443 -1.3408 + 3022TIP3 H225214 0.795 3.914 1.191 2.0934 1.2715 -1.1461 + 3023TIP3 OH225215 5.944 1.292 1.809 -0.2752 0.1714 -0.4235 + 3023TIP3 H125216 5.950 1.379 1.847 -1.4107 0.8043 -1.5978 + 3023TIP3 H225217 5.850 1.275 1.802 -0.1703 -2.4057 2.4669 + 3024TIP3 OH225218 5.978 6.250 4.410 -0.6510 0.4200 0.0053 + 3024TIP3 H125219 5.997 6.162 4.379 -0.8077 0.1546 0.6451 + 3024TIP3 H225220 5.883 6.259 4.402 -0.7374 0.2262 0.6910 + 3025TIP3 OH225221 5.496 5.129 0.159 0.1058 -0.7190 -0.2759 + 3025TIP3 H125222 5.426 5.176 0.203 0.4061 0.6227 -1.1917 + 3025TIP3 H225223 5.575 5.149 0.210 0.3029 0.1265 -0.8935 + 3026TIP3 OH225224 4.203 4.678 0.558 0.6999 0.9703 -0.0077 + 3026TIP3 H125225 4.270 4.653 0.621 0.4563 0.5925 0.1120 + 3026TIP3 H225226 4.157 4.751 0.599 0.6381 0.8225 0.1920 + 3027TIP3 OH225227 1.735 3.167 1.115 0.3021 -0.0353 0.2664 + 3027TIP3 H125228 1.687 3.088 1.092 -0.8250 0.7556 -0.1705 + 3027TIP3 H225229 1.787 3.142 1.192 -0.7639 -0.9345 0.7272 + 3028TIP3 OH225230 2.496 4.585 1.760 0.0044 0.4888 -0.3504 + 3028TIP3 H125231 2.519 4.504 1.714 -0.5118 -0.4026 0.9032 + 3028TIP3 H225232 2.412 4.612 1.723 -0.4227 -0.2392 0.0678 + 3029TIP3 OH225233 5.087 1.475 5.144 -0.3764 0.3138 -0.0061 + 3029TIP3 H125234 5.045 1.388 5.147 0.6404 -0.1770 1.2658 + 3029TIP3 H225235 5.020 1.534 5.178 -0.8930 -0.0588 -0.3529 + 3030TIP3 OH225236 5.293 3.469 5.138 0.1982 1.0826 0.4059 + 3030TIP3 H125237 5.351 3.425 5.200 -0.2260 -1.3293 -0.7998 + 3030TIP3 H225238 5.284 3.408 5.065 -1.7997 2.4917 -0.6356 + 3031TIP3 OH225239 3.439 4.031 0.158 0.1000 0.7132 -0.0711 + 3031TIP3 H125240 3.430 4.054 0.066 -1.4751 1.2132 0.1639 + 3031TIP3 H225241 3.532 4.037 0.176 0.1817 3.3436 -0.9635 + 3032TIP3 OH225242 4.268 4.128 5.760 -0.3638 -0.1146 0.0015 + 3032TIP3 H125243 4.196 4.076 5.723 -0.5820 1.1958 -1.5420 + 3032TIP3 H225244 4.320 4.153 5.684 1.6090 -0.8023 1.0572 + 3033TIP3 OH225245 4.433 4.423 0.958 -0.4162 -0.4732 -0.5310 + 3033TIP3 H125246 4.486 4.453 1.032 0.0514 -0.2195 -0.9597 + 3033TIP3 H225247 4.347 4.462 0.973 -0.2558 -0.2184 -0.2497 + 3034TIP3 OH225248 2.427 1.467 4.863 -0.2343 0.0555 0.1837 + 3034TIP3 H125249 2.414 1.544 4.808 -0.6941 -0.8345 -0.9969 + 3034TIP3 H225250 2.518 1.474 4.892 -0.5695 1.5802 0.9835 + 3035TIP3 OH225251 0.113 0.726 0.052 0.1713 -0.1055 0.0676 + 3035TIP3 H125252 0.045 0.688 6.409 -1.0126 -0.5976 1.7761 + 3035TIP3 H225253 0.080 0.813 0.074 1.2563 0.6116 -1.0187 + 3036TIP3 OH225254 4.908 5.412 5.798 0.1112 0.5757 -0.3406 + 3036TIP3 H125255 4.902 5.495 5.750 0.9156 1.6568 1.3369 + 3036TIP3 H225256 4.965 5.431 5.872 -1.1550 -0.9815 1.1152 + 3037TIP3 OH225257 5.019 3.020 1.805 0.0262 -0.0104 -0.5577 + 3037TIP3 H125258 4.961 3.065 1.744 -1.8542 0.1428 1.2148 + 3037TIP3 H225259 5.070 3.090 1.847 -0.4569 0.1390 -0.2137 + 3038TIP3 OH225260 2.796 1.069 0.529 0.1549 -0.1644 -0.1951 + 3038TIP3 H125261 2.856 0.995 0.525 -0.2884 -0.7338 2.1962 + 3038TIP3 H225262 2.848 1.145 0.501 0.8945 -1.1683 -1.6898 + 3039TIP3 OH225263 2.276 2.000 5.486 -0.0706 -0.2237 0.7417 + 3039TIP3 H125264 2.360 1.956 5.473 -0.4310 -0.2579 -1.9571 + 3039TIP3 H225265 2.212 1.930 5.490 -0.0948 -0.1595 2.1567 + 3040TIP3 OH225266 3.969 1.142 5.398 -0.0735 0.0684 -0.6344 + 3040TIP3 H125267 3.898 1.199 5.367 -0.5229 0.5198 1.0995 + 3040TIP3 H225268 3.938 1.053 5.379 -0.9735 0.2748 -0.2016 + 3041TIP3 OH225269 1.684 3.375 0.422 0.2437 0.5663 0.8656 + 3041TIP3 H125270 1.717 3.311 0.359 0.3139 0.1705 1.3080 + 3041TIP3 H225271 1.687 3.331 0.506 0.7064 1.2972 1.2410 + 3042TIP3 OH225272 6.621 3.332 5.710 0.8003 0.2951 -0.3418 + 3042TIP3 H125273 6.699 3.331 5.653 -0.0500 -2.6411 -1.5956 + 3042TIP3 H225274 6.552 3.366 5.654 0.4244 -0.5657 -0.4128 + 3043TIP3 OH225275 5.952 1.293 4.996 0.1365 -0.1278 0.0488 + 3043TIP3 H125276 5.969 1.336 4.912 0.8144 0.6128 0.5543 + 3043TIP3 H225277 6.038 1.285 5.037 -0.0812 -1.2550 0.3245 + 3044TIP3 OH225278 2.699 5.823 0.385 0.0514 0.5399 0.2081 + 3044TIP3 H125279 2.771 5.812 0.448 0.3701 -0.3167 -0.2879 + 3044TIP3 H225280 2.632 5.871 0.433 0.7844 0.9675 0.8204 + 3045TIP3 OH225281 6.066 2.037 0.118 0.5910 0.0872 -0.2613 + 3045TIP3 H125282 6.006 2.102 0.154 0.7010 0.6017 -0.9750 + 3045TIP3 H225283 6.043 1.955 0.161 -1.5904 -0.0402 -1.5196 + 3046TIP3 OH225284 6.785 4.432 6.082 0.7013 -0.4638 0.0981 + 3046TIP3 H125285 6.792 4.524 6.107 -1.7997 0.2879 -1.5607 + 3046TIP3 H225286 6.849 4.422 6.011 0.7007 0.1117 0.0118 + 3047TIP3 OH225287 3.582 1.358 5.725 0.1832 0.6662 0.2645 + 3047TIP3 H125288 3.528 1.327 5.653 -1.0771 -0.2913 1.5454 + 3047TIP3 H225289 3.582 1.453 5.716 0.0111 0.5553 -0.9596 + 3048TIP3 OH225290 0.812 6.388 5.918 0.1155 -0.1420 -0.0626 + 3048TIP3 H125291 0.850 6.310 5.877 1.2705 -0.5532 1.7149 + 3048TIP3 H225292 0.779 6.357 6.002 1.0661 1.3675 0.9122 + 3049TIP3 OH225293 1.053 4.584 1.469 -0.3601 -0.1145 0.1199 + 3049TIP3 H125294 1.120 4.563 1.534 0.1390 0.5952 -0.1623 + 3049TIP3 H225295 0.989 4.513 1.478 0.3431 -0.7158 0.4960 + 3050TIP3 OH225296 0.148 3.357 4.501 0.6510 -0.0805 0.1557 + 3050TIP3 H125297 0.222 3.311 4.460 0.2472 -2.3470 1.7566 + 3050TIP3 H225298 0.078 3.350 4.436 0.8661 -1.0112 -0.0021 + 3051TIP3 OH225299 3.137 5.308 5.430 -0.2402 -0.2818 0.3388 + 3051TIP3 H125300 3.174 5.324 5.343 0.0062 -1.8540 0.1285 + 3051TIP3 H225301 3.075 5.380 5.443 -0.8453 -0.4198 -1.4697 + 3052TIP3 OH225302 6.459 1.963 0.352 -0.1872 -0.0822 0.0652 + 3052TIP3 H125303 6.480 2.033 0.414 0.5617 -1.1104 1.0087 + 3052TIP3 H225304 6.390 1.912 0.395 -1.5731 0.7132 -1.1247 + 3053TIP3 OH225305 0.973 4.863 0.467 -0.1351 0.3716 0.4265 + 3053TIP3 H125306 1.008 4.910 0.392 1.4723 -1.3773 -0.0153 + 3053TIP3 H225307 0.902 4.810 0.432 -0.8316 1.1867 0.5910 + 3054TIP3 OH225308 3.295 3.759 0.799 -0.2717 -0.6282 0.9663 + 3054TIP3 H125309 3.368 3.735 0.856 0.0418 1.3593 1.4812 + 3054TIP3 H225310 3.217 3.744 0.853 -0.1578 -1.1588 0.9958 + 3055TIP3 OH225311 4.413 5.867 5.969 -0.1438 -0.4843 0.0799 + 3055TIP3 H125312 4.369 5.923 5.905 0.2031 -0.8523 -0.4892 + 3055TIP3 H225313 4.360 5.787 5.972 -0.0179 -0.5693 0.0633 + 3056TIP3 OH225314 3.818 5.388 0.709 -0.3074 -0.3777 -0.4736 + 3056TIP3 H125315 3.774 5.365 0.627 0.5075 -0.5259 -0.8768 + 3056TIP3 H225316 3.855 5.475 0.694 -0.2332 -0.3648 -0.2310 + 3057TIP3 OH225317 0.744 4.115 5.763 0.3314 0.4026 -0.1528 + 3057TIP3 H125318 0.796 4.173 5.707 -1.2784 2.1268 0.0431 + 3057TIP3 H225319 0.767 4.140 5.852 0.3799 0.0310 -0.0608 + 3058TIP3 OH225320 2.244 0.003 5.125 -0.3361 0.5975 0.5882 + 3058TIP3 H125321 2.324 0.052 5.109 0.4074 -0.7777 -0.1348 + 3058TIP3 H225322 2.217 6.888 5.038 -0.9448 0.0273 0.9654 + 3059TIP3 OH225323 2.286 3.129 5.036 -0.2527 0.0508 -0.3155 + 3059TIP3 H125324 2.288 3.203 4.975 0.1489 0.0019 -0.3620 + 3059TIP3 H225325 2.377 3.102 5.045 -0.3997 -0.4492 -0.3068 + 3060TIP3 OH225326 4.733 1.977 4.428 -0.2582 -0.5979 1.3128 + 3060TIP3 H125327 4.742 2.041 4.498 -0.3943 1.0131 -0.0627 + 3060TIP3 H225328 4.796 2.005 4.361 -1.1718 -1.1825 0.1620 + 3061TIP3 OH225329 0.797 4.296 4.972 -0.0374 0.6042 -0.1202 + 3061TIP3 H125330 0.843 4.380 4.963 0.1343 0.4624 -0.6694 + 3061TIP3 H225331 0.765 4.278 4.883 -0.0812 0.0961 -0.0002 + 3062TIP3 OH225332 6.674 2.702 1.889 -0.0005 0.2433 0.7972 + 3062TIP3 H125333 6.653 2.628 1.832 0.4611 0.8451 -0.2030 + 3062TIP3 H225334 6.756 2.677 1.932 -1.5324 -1.2039 3.0587 + 3063TIP3 OH225335 5.996 3.329 5.182 0.3818 0.3174 0.9293 + 3063TIP3 H125336 6.029 3.402 5.130 -3.0298 1.2731 -0.1640 + 3063TIP3 H225337 6.011 3.252 5.126 0.7896 0.6906 0.5124 + 3064TIP3 OH225338 5.232 3.698 6.351 0.0805 -0.0003 0.1221 + 3064TIP3 H125339 5.191 3.725 6.269 1.9452 -0.0195 -0.8751 + 3064TIP3 H225340 5.180 3.623 6.380 0.1396 -0.8290 -1.7500 + 3065TIP3 OH225341 5.762 1.179 5.544 0.2341 0.5267 1.0300 + 3065TIP3 H125342 5.673 1.199 5.516 0.4105 1.6777 1.2241 + 3065TIP3 H225343 5.800 1.129 5.472 -0.0954 1.3440 0.2756 + 3066TIP3 OH225344 6.588 2.820 6.018 0.4404 -0.2736 -0.3294 + 3066TIP3 H125345 6.593 2.859 6.105 0.7768 -1.4090 0.1846 + 3066TIP3 H225346 6.677 2.789 6.001 0.3055 -0.3250 -0.9438 + 3067TIP3 OH225347 5.205 6.555 0.771 0.3469 0.0308 0.2045 + 3067TIP3 H125348 5.268 6.510 0.715 1.7167 -1.2215 2.6020 + 3067TIP3 H225349 5.238 6.543 0.859 -0.9014 3.1770 1.2549 + 3068TIP3 OH225350 6.345 3.918 4.351 0.4021 0.1263 -0.5038 + 3068TIP3 H125351 6.389 3.966 4.281 0.5498 1.9391 0.7529 + 3068TIP3 H225352 6.252 3.937 4.338 0.4841 0.9847 0.1571 + 3069TIP3 OH225353 2.315 4.441 4.995 -0.5957 0.5900 -0.2105 + 3069TIP3 H125354 2.304 4.417 4.903 -1.3704 0.0570 0.0064 + 3069TIP3 H225355 2.390 4.389 5.024 0.5957 1.8632 -0.9050 + 3070TIP3 OH225356 1.902 3.666 6.162 0.6297 0.5151 0.6255 + 3070TIP3 H125357 1.969 3.613 6.206 0.1243 -1.0210 -0.3636 + 3070TIP3 H225358 1.923 3.660 6.069 -0.1447 1.0623 0.4014 + 3071TIP3 OH225359 4.601 5.581 5.759 0.5858 -0.1067 0.2637 + 3071TIP3 H125360 4.588 5.539 5.844 -1.1689 0.7892 0.4670 + 3071TIP3 H225361 4.580 5.513 5.695 0.4836 -0.3544 0.5586 + 3072TIP3 OH225362 4.914 0.347 6.354 0.8227 -0.2351 -0.2691 + 3072TIP3 H125363 4.927 0.367 0.035 2.2781 0.3036 -0.5747 + 3072TIP3 H225364 4.981 0.281 6.334 0.4411 -0.4361 -0.9175 + 3073TIP3 OH225365 3.319 0.856 5.040 -0.0610 -0.1838 0.0675 + 3073TIP3 H125366 3.362 0.772 5.060 0.7143 0.2178 0.1169 + 3073TIP3 H225367 3.351 0.878 4.953 0.4048 0.4868 0.4087 + 3074TIP3 OH225368 1.048 5.723 1.075 0.3288 0.3038 -0.2949 + 3074TIP3 H125369 0.974 5.671 1.107 0.2448 0.2302 -0.6117 + 3074TIP3 H225370 1.121 5.695 1.130 0.1627 0.2501 -0.0959 + 3075TIP3 OH225371 1.219 5.020 5.548 0.2887 0.2660 0.1494 + 3075TIP3 H125372 1.305 5.020 5.591 0.7512 0.0015 -0.7386 + 3075TIP3 H225373 1.240 5.017 5.454 -0.6990 -1.8196 -0.0633 + 3076TIP3 OH225374 5.568 0.098 0.036 0.1841 -0.3844 -0.1517 + 3076TIP3 H125375 5.632 0.087 0.106 -0.3068 1.3327 0.6289 + 3076TIP3 H225376 5.599 0.174 6.398 -0.0474 -0.9309 -1.1422 + 3077TIP3 OH225377 3.064 2.153 1.145 0.4825 0.3079 -0.2669 + 3077TIP3 H125378 3.130 2.157 1.214 -1.2948 0.0508 1.5882 + 3077TIP3 H225379 3.100 2.093 1.080 1.0890 -1.8333 1.8776 + 3078TIP3 OH225380 6.218 2.935 6.045 -0.3444 -0.4864 0.2096 + 3078TIP3 H125381 6.123 2.932 6.044 -0.3423 -0.5114 -0.0933 + 3078TIP3 H225382 6.245 2.843 6.038 -0.2992 -0.4838 0.3517 + 3079TIP3 OH225383 6.489 0.924 0.911 -0.2708 -0.0443 0.4104 + 3079TIP3 H125384 6.564 0.917 0.852 -0.5712 -0.6798 0.0925 + 3079TIP3 H225385 6.462 1.016 0.904 0.1911 0.0780 0.1715 + 3080TIP3 OH225386 0.636 1.855 4.945 -0.5443 0.2343 0.0085 + 3080TIP3 H125387 0.567 1.912 4.911 -0.7692 0.0592 0.1673 + 3080TIP3 H225388 0.654 1.793 4.875 1.3697 1.9305 -1.1072 + 3081TIP3 OH225389 2.880 5.837 5.943 0.2048 1.0359 -0.0921 + 3081TIP3 H125390 2.889 5.873 5.855 -0.8969 -0.5001 -0.8693 + 3081TIP3 H225391 2.786 5.819 5.952 0.0422 2.4618 1.9468 + 3082TIP3 OH225392 3.101 2.154 0.128 0.5283 -0.0700 0.1197 + 3082TIP3 H125393 3.091 2.227 0.067 0.3619 -0.9509 -0.9319 + 3082TIP3 H225394 3.016 2.146 0.171 0.1615 -0.4416 -0.6745 + 3083TIP3 OH225395 0.898 2.104 0.671 0.2547 0.1186 0.3092 + 3083TIP3 H125396 0.915 2.133 0.760 -1.9570 -1.0260 1.1723 + 3083TIP3 H225397 0.854 2.178 0.629 -0.2258 0.0653 0.7143 + 3084TIP3 OH225398 3.438 3.461 0.214 -0.1037 -0.4387 -0.1393 + 3084TIP3 H125399 3.482 3.544 0.232 -0.4023 -0.0147 -1.2944 + 3084TIP3 H225400 3.427 3.421 0.300 0.1090 0.6808 0.4280 + 3085TIP3 OH225401 4.632 4.090 5.200 -0.0519 0.3119 0.0259 + 3085TIP3 H125402 4.586 4.050 5.126 0.5090 2.0001 -1.3139 + 3085TIP3 H225403 4.567 4.093 5.270 0.2255 -4.0379 0.7496 + 3086TIP3 OH225404 4.140 4.797 5.965 0.3184 -0.5472 0.4408 + 3086TIP3 H125405 4.083 4.773 5.892 -0.4906 -0.1468 0.9347 + 3086TIP3 H225406 4.135 4.723 6.025 1.3554 -1.0842 -0.1165 + 3087TIP3 OH225407 6.795 2.477 0.661 0.1691 -0.4461 0.8151 + 3087TIP3 H125408 6.884 2.512 0.661 -0.1182 0.5122 -1.8775 + 3087TIP3 H225409 6.743 2.545 0.703 0.4161 -0.0038 0.4222 + 3088TIP3 OH225410 4.426 1.701 0.051 -0.0448 0.2368 0.1295 + 3088TIP3 H125411 4.455 1.757 0.123 0.9150 0.3026 -0.2961 + 3088TIP3 H225412 4.368 1.757 6.411 0.2961 0.5980 0.1345 + 3089TIP3 OH225413 2.140 1.701 0.365 -0.5061 0.4891 0.3246 + 3089TIP3 H125414 2.144 1.781 0.313 -0.2885 -0.0110 -0.4468 + 3089TIP3 H225415 2.109 1.634 0.303 -0.2883 -0.1087 0.8528 + 3090TIP3 OH225416 4.738 4.533 6.250 -0.1264 -0.1538 0.2140 + 3090TIP3 H125417 4.720 4.625 6.230 0.6643 0.1062 0.6241 + 3090TIP3 H225418 4.664 4.485 6.214 0.2648 0.4756 -1.5538 + 3091TIP3 OH225419 2.064 2.170 0.119 -0.4107 0.7028 0.1034 + 3091TIP3 H125420 1.975 2.180 0.153 -0.1440 0.9111 0.7354 + 3091TIP3 H225421 2.087 2.256 0.085 -0.3577 0.7104 0.1589 + 3092TIP3 OH225422 1.737 3.562 5.747 -0.3173 -0.2410 0.4460 + 3092TIP3 H125423 1.820 3.599 5.776 -0.0033 -0.2608 -0.4068 + 3092TIP3 H225424 1.712 3.616 5.672 -1.5932 0.4129 1.2994 + 3093TIP3 OH225425 3.843 3.717 5.381 0.3121 -0.2035 0.3656 + 3093TIP3 H125426 3.820 3.809 5.376 -0.4602 -0.3986 0.1889 + 3093TIP3 H225427 3.767 3.671 5.345 0.8976 -0.8802 -0.0264 + 3094TIP3 OH225428 1.136 6.282 0.853 -0.1549 0.3849 -0.7602 + 3094TIP3 H125429 1.066 6.217 0.852 0.5494 -0.5795 2.1531 + 3094TIP3 H225430 1.125 6.328 0.936 2.9136 -0.1633 0.0797 + 3095TIP3 OH225431 2.045 1.884 0.198 -0.0283 -1.0025 0.2753 + 3095TIP3 H125432 2.009 1.832 0.126 -0.7313 -0.6802 0.3827 + 3095TIP3 H225433 2.044 1.974 0.165 -2.1884 -0.5653 1.3419 + 3096TIP3 OH225434 4.943 6.485 6.122 0.6518 -0.4979 0.4325 + 3096TIP3 H125435 4.872 6.421 6.122 1.2569 -1.1852 0.9918 + 3096TIP3 H225436 4.985 6.474 6.208 0.5097 0.9409 0.7123 + 3097TIP3 OH225437 4.172 3.640 0.402 0.3400 0.0184 0.0501 + 3097TIP3 H125438 4.259 3.615 0.433 -0.7736 -1.4928 2.1769 + 3097TIP3 H225439 4.144 3.568 0.346 -0.1825 -0.3200 0.7290 + 3098TIP3 OH225440 5.018 6.441 5.302 -0.1279 -0.0711 0.0691 + 3098TIP3 H125441 4.993 6.505 5.236 1.0353 -0.5913 -0.9265 + 3098TIP3 H225442 5.044 6.363 5.252 -2.1871 -1.6226 1.2594 + 3099TIP3 OH225443 5.398 1.592 0.204 -0.2511 0.1059 0.7925 + 3099TIP3 H125444 5.369 1.677 0.171 0.2270 0.0693 0.2645 + 3099TIP3 H225445 5.376 1.594 0.297 -0.7846 0.5736 0.6635 + 3100TIP3 OH225446 5.390 2.946 5.300 0.5736 -0.0694 -0.0097 + 3100TIP3 H125447 5.359 2.855 5.297 0.3236 0.0364 -0.9267 + 3100TIP3 H225448 5.412 2.967 5.209 0.4962 0.8337 0.1684 + 3101TIP3 OH225449 3.018 1.439 1.538 0.2746 0.2295 0.1936 + 3101TIP3 H125450 3.027 1.423 1.632 -0.1776 -0.8941 0.0716 + 3101TIP3 H225451 3.097 1.486 1.513 1.3946 -1.2612 0.7782 + 3102TIP3 OH225452 1.429 0.209 1.693 -0.0188 -0.5930 -0.2105 + 3102TIP3 H125453 1.463 0.131 1.738 -0.6233 -1.4750 -1.2415 + 3102TIP3 H225454 1.443 0.191 1.600 -0.5403 0.3578 -0.4863 + 3103TIP3 OH225455 2.355 3.347 6.140 -0.2349 -0.0902 -0.1093 + 3103TIP3 H125456 2.267 3.336 6.105 0.2483 -0.4122 -1.2794 + 3103TIP3 H225457 2.389 3.426 6.097 -1.0119 1.9033 2.6557 + 3104TIP3 OH225458 2.587 4.339 5.050 0.1999 0.1926 0.2338 + 3104TIP3 H125459 2.647 4.411 5.031 -0.9026 1.4152 1.1547 + 3104TIP3 H225460 2.631 4.261 5.015 0.7797 1.4730 -2.0852 + 3105TIP3 OH225461 6.375 2.657 6.042 0.2585 0.3137 -0.7577 + 3105TIP3 H125462 6.351 2.611 5.962 3.5080 -1.2388 -0.9778 + 3105TIP3 H225463 6.443 2.719 6.015 -1.0143 2.3041 0.2945 + 3106TIP3 OH225464 3.604 5.683 5.925 -0.0996 0.0279 0.2636 + 3106TIP3 H125465 3.619 5.663 6.017 -1.0596 -0.6585 0.2881 + 3106TIP3 H225466 3.640 5.771 5.914 2.1893 -0.7796 0.6958 + 3107TIP3 OH225467 5.156 6.793 5.770 -0.0316 -0.5155 0.2343 + 3107TIP3 H125468 5.145 6.823 5.680 1.5685 -1.5464 -0.3598 + 3107TIP3 H225469 5.078 6.741 5.789 0.6317 -2.2284 -1.4200 + 3108TIP3 OH225470 4.623 1.668 6.203 -0.3930 -0.5518 -0.0892 + 3108TIP3 H125471 4.583 1.665 6.289 -1.4223 -0.0553 -0.5307 + 3108TIP3 H225472 4.549 1.681 6.143 0.5408 1.8673 -0.8221 + 3109TIP3 OH225473 1.488 6.066 5.253 0.1423 0.2437 -0.2350 + 3109TIP3 H125474 1.492 6.062 5.157 0.5785 -2.6437 -0.1698 + 3109TIP3 H225475 1.560 6.125 5.277 -0.3397 1.4943 -1.6462 + 3110TIP3 OH225476 1.602 1.816 5.578 0.2386 -0.3678 0.0566 + 3110TIP3 H125477 1.596 1.733 5.624 -1.4662 -1.1278 -1.4201 + 3110TIP3 H225478 1.639 1.793 5.492 -1.7290 0.0810 -0.9651 + 3111TIP3 OH225479 0.238 2.266 0.741 -0.3189 0.2396 0.2356 + 3111TIP3 H125480 0.302 2.298 0.677 -1.2718 1.1370 -0.2898 + 3111TIP3 H225481 0.172 2.221 0.688 -0.7179 0.3244 0.6592 + 3112TIP3 OH225482 3.466 1.002 6.178 0.1306 0.0204 0.3357 + 3112TIP3 H125483 3.511 0.923 6.150 0.0962 0.1359 -0.0560 + 3112TIP3 H225484 3.434 1.041 6.096 0.2410 0.4928 0.5152 + 3113TIP3 OH225485 0.806 4.374 1.033 0.1213 0.2453 -0.9998 + 3113TIP3 H125486 0.854 4.292 1.041 1.7752 1.1759 -0.7212 + 3113TIP3 H225487 0.732 4.366 1.093 0.2991 -0.9915 -0.9306 + 3114TIP3 OH225488 0.261 0.296 5.174 0.4747 0.0179 0.2113 + 3114TIP3 H125489 0.250 0.214 5.125 1.5574 -0.7999 1.3044 + 3114TIP3 H225490 0.288 0.359 5.108 0.7878 -0.7878 -0.4471 + 3115TIP3 OH225491 1.241 4.765 4.947 0.1856 -0.3787 0.9165 + 3115TIP3 H125492 1.179 4.740 4.877 -0.3036 -0.4401 1.3613 + 3115TIP3 H225493 1.309 4.815 4.902 0.6392 -1.6269 0.1597 + 3116TIP3 OH225494 5.561 3.407 0.483 -0.0165 -0.8250 0.0573 + 3116TIP3 H125495 5.517 3.366 0.408 0.8239 0.6049 -1.2708 + 3116TIP3 H225496 5.494 3.464 0.521 -0.0965 -0.6390 -0.3570 + 3117TIP3 OH225497 2.155 5.729 5.298 0.7505 0.2861 0.4632 + 3117TIP3 H125498 2.171 5.713 5.204 3.8948 0.2569 0.8764 + 3117TIP3 H225499 2.082 5.790 5.300 0.9724 0.7509 -2.0528 + 3118TIP3 OH225500 0.508 2.344 4.855 -0.0299 -0.3118 -0.6194 + 3118TIP3 H125501 0.589 2.395 4.854 0.3082 -0.8296 -1.7907 + 3118TIP3 H225502 0.439 2.410 4.859 0.4295 0.1222 1.0876 + 3119TIP3 OH225503 2.109 5.989 6.159 -0.3878 -0.2353 0.1071 + 3119TIP3 H125504 2.097 5.896 6.138 -0.0864 0.1009 -1.7263 + 3119TIP3 H225505 2.203 6.004 6.150 -0.5184 0.3889 -0.2616 + 3120TIP3 OH225506 2.199 0.733 5.929 0.1383 -0.0709 0.1570 + 3120TIP3 H125507 2.110 0.700 5.921 -0.8776 2.5807 -0.5310 + 3120TIP3 H225508 2.237 0.724 5.841 0.3796 -0.6534 0.3113 + 3121TIP3 OH225509 2.451 2.677 5.599 0.2012 0.0091 0.3760 + 3121TIP3 H125510 2.518 2.609 5.599 1.7481 1.4639 0.5072 + 3121TIP3 H225511 2.459 2.719 5.513 -1.1929 -0.3525 0.0324 + 3122TIP3 OH225512 0.248 1.535 4.899 -0.8296 -0.2486 0.3975 + 3122TIP3 H125513 0.153 1.517 4.901 -0.9358 0.0440 -0.8425 + 3122TIP3 H225514 0.261 1.583 4.817 0.1486 1.2371 1.3771 + 3123TIP3 OH225515 6.728 0.904 5.796 0.1149 0.6737 0.1814 + 3123TIP3 H125516 6.784 0.839 5.755 -1.2728 -1.5434 1.5450 + 3123TIP3 H225517 6.650 0.908 5.740 -1.1673 -1.3147 1.6609 + 3124TIP3 OH225518 5.504 0.725 0.473 -0.3987 0.3673 0.5531 + 3124TIP3 H125519 5.491 0.760 0.561 -0.6285 -1.1609 1.1574 + 3124TIP3 H225520 5.465 0.638 0.476 -0.7656 0.4357 -1.1922 + 3125TIP3 OH225521 2.154 2.219 4.858 0.0921 -0.1905 0.1182 + 3125TIP3 H125522 2.182 2.195 4.770 1.0616 -0.4732 0.4935 + 3125TIP3 H225523 2.139 2.313 4.854 3.8567 0.5643 0.5690 + 3126TIP3 OH225524 0.466 2.951 5.515 0.4186 0.3774 0.5410 + 3126TIP3 H125525 0.508 2.871 5.484 -1.4060 -0.4946 0.2322 + 3126TIP3 H225526 0.473 3.012 5.442 0.0613 -0.1711 0.0456 + 3127TIP3 OH225527 3.236 4.554 0.915 0.2054 -0.3782 0.1780 + 3127TIP3 H125528 3.279 4.580 0.834 0.6714 0.5275 0.6932 + 3127TIP3 H225529 3.144 4.574 0.901 -0.5313 -4.1559 -1.6832 + 3128TIP3 OH225530 0.237 2.193 5.796 0.1498 0.1808 0.0002 + 3128TIP3 H125531 0.291 2.119 5.822 0.1788 -0.3556 -1.4517 + 3128TIP3 H225532 0.299 2.260 5.767 0.0806 -0.0261 -0.6448 + 3129TIP3 OH225533 5.115 5.099 0.975 0.3439 0.4534 -0.1360 + 3129TIP3 H125534 5.035 5.048 0.990 0.6774 0.0104 0.1571 + 3129TIP3 H225535 5.088 5.190 0.990 -0.4289 0.4546 -1.3707 + 3130TIP3 OH225536 4.143 3.926 0.445 -0.5221 0.6178 0.6628 + 3130TIP3 H125537 4.116 3.963 0.361 0.9956 0.0228 -0.1197 + 3130TIP3 H225538 4.140 3.832 0.432 0.4977 0.5272 1.0105 + 3131TIP3 OH225539 0.263 2.652 0.538 0.1051 0.6924 0.1678 + 3131TIP3 H125540 0.212 2.609 0.607 2.1334 -0.3981 1.0953 + 3131TIP3 H225541 0.308 2.724 0.582 0.1970 0.9800 -0.3844 + 3132TIP3 OH225542 5.238 4.056 0.666 -0.3199 0.1966 0.2440 + 3132TIP3 H125543 5.270 4.129 0.719 -0.2157 0.1183 0.2886 + 3132TIP3 H225544 5.251 4.086 0.575 -1.2758 0.6785 0.2493 + 3133TIP3 OH225545 2.745 3.582 5.531 0.1275 0.1137 0.5127 + 3133TIP3 H125546 2.716 3.529 5.605 0.6052 -0.9246 -0.0128 + 3133TIP3 H225547 2.764 3.518 5.463 1.4571 0.9148 0.1045 + 3134TIP3 OH225548 6.024 1.790 1.075 -0.1898 -0.2264 -0.1828 + 3134TIP3 H125549 6.000 1.877 1.108 -0.7418 -0.5721 0.3465 + 3134TIP3 H225550 5.959 1.731 1.113 0.0098 -0.8361 -0.7678 + 3135TIP3 OH225551 1.755 4.079 5.664 0.2470 0.1615 -0.0235 + 3135TIP3 H125552 1.821 4.049 5.727 -0.4045 -0.1419 0.5148 + 3135TIP3 H225553 1.795 4.062 5.578 0.1503 -1.6902 0.2634 + 3136TIP3 OH225554 5.839 4.202 6.056 -0.4350 0.3078 0.2689 + 3136TIP3 H125555 5.856 4.250 5.975 -1.2112 0.1854 0.0192 + 3136TIP3 H225556 5.881 4.117 6.043 -2.0056 -0.3681 -0.7536 + 3137TIP3 OH225557 5.897 3.122 0.943 -0.5779 0.0639 0.0648 + 3137TIP3 H125558 5.829 3.062 0.912 -0.7143 0.3051 -0.1075 + 3137TIP3 H225559 5.955 3.067 0.995 -1.2596 -0.0303 0.7537 + 3138TIP3 OH225560 4.561 1.314 0.868 0.3868 -0.3387 0.4456 + 3138TIP3 H125561 4.601 1.395 0.899 -1.0479 -0.1013 1.7821 + 3138TIP3 H225562 4.580 1.250 0.936 0.4881 -0.8346 -0.0370 + 3139TIP3 OH225563 5.429 6.891 5.380 -0.6740 0.2081 -0.6373 + 3139TIP3 H125564 5.412 0.064 5.346 -1.8404 0.0653 -0.4514 + 3139TIP3 H225565 5.343 6.853 5.393 -0.1942 -0.7345 -0.0923 + 3140TIP3 OH225566 5.036 2.269 4.614 0.2802 0.4867 0.5007 + 3140TIP3 H125567 5.091 2.340 4.583 0.8005 -0.1790 -0.1473 + 3140TIP3 H225568 5.067 2.192 4.567 -2.0445 0.3095 -0.9467 + 3141TIP3 OH225569 6.464 5.313 5.854 -0.4821 -0.3312 -0.3238 + 3141TIP3 H125570 6.559 5.308 5.844 -0.5605 0.5439 -1.6510 + 3141TIP3 H225571 6.447 5.403 5.880 -0.9606 -0.4755 -0.1242 + 3142TIP3 OH225572 0.653 1.473 5.538 0.1615 0.2479 -0.2883 + 3142TIP3 H125573 0.735 1.473 5.489 -0.9844 1.6529 -2.3775 + 3142TIP3 H225574 0.588 1.442 5.474 -1.4999 2.7191 0.0611 + 3143TIP3 OH225575 1.479 3.877 5.589 -0.3816 0.1064 -0.0785 + 3143TIP3 H125576 1.552 3.863 5.528 0.1209 2.2414 -0.0362 + 3143TIP3 H225577 1.513 3.848 5.674 0.5113 1.2126 -0.0335 + 3144TIP3 OH225578 4.988 0.107 0.668 -0.1716 0.1824 -0.4471 + 3144TIP3 H125579 4.994 0.164 0.745 -0.2204 -0.0226 -0.2901 + 3144TIP3 H225580 5.014 0.021 0.700 -2.2144 -0.3837 -0.1357 + 3145TIP3 OH225581 0.577 2.216 0.654 -0.0094 0.5124 0.2764 + 3145TIP3 H125582 0.506 2.261 0.609 0.3396 -1.4120 -2.4855 + 3145TIP3 H225583 0.656 2.265 0.632 -0.0493 0.5537 0.2284 + 3146TIP3 OH225584 3.473 5.171 5.733 -0.0176 0.0921 0.0491 + 3146TIP3 H125585 3.443 5.091 5.689 -2.1783 -0.9052 3.0218 + 3146TIP3 H225586 3.409 5.237 5.709 -0.5954 -0.1847 0.7737 + 3147TIP3 OH225587 6.852 4.407 0.571 0.2446 0.4433 -0.1211 + 3147TIP3 H125588 6.908 4.411 0.649 0.4755 1.2230 -0.3120 + 3147TIP3 H225589 6.805 4.324 0.579 0.2164 0.5462 0.8822 + 3148TIP3 OH225590 6.646 1.272 0.910 -0.1995 -0.0846 0.2441 + 3148TIP3 H125591 6.641 1.182 0.878 -0.2536 -0.1500 0.4303 + 3148TIP3 H225592 6.738 1.286 0.928 -0.1097 0.1089 -0.3793 + 3149TIP3 OH225593 6.372 1.410 0.449 -0.1451 0.0258 0.1312 + 3149TIP3 H125594 6.372 1.475 0.518 0.6301 1.4320 -1.1259 + 3149TIP3 H225595 6.437 1.345 0.477 0.6396 0.9205 0.4317 + 3150TIP3 OH225596 2.933 0.349 5.879 0.1094 -0.0216 0.1805 + 3150TIP3 H125597 2.843 0.349 5.912 0.0450 0.7845 0.0303 + 3150TIP3 H225598 2.954 0.257 5.866 0.1657 -0.4006 2.5471 + 3151TIP3 OH225599 0.445 0.378 1.110 0.1532 -0.4467 0.0726 + 3151TIP3 H125600 0.411 0.467 1.099 -0.2806 -0.5103 0.7985 + 3151TIP3 H225601 0.398 0.327 1.044 1.6202 0.1390 -1.4931 + 3152TIP3 OH225602 0.284 5.476 5.753 0.0027 -0.0889 0.1433 + 3152TIP3 H125603 0.361 5.496 5.700 1.3267 -1.0287 1.6280 + 3152TIP3 H225604 0.271 5.554 5.807 -0.6405 0.4047 -0.6922 + 3153TIP3 OH225605 2.839 1.881 1.086 0.3296 -0.1214 -0.2501 + 3153TIP3 H125606 2.859 1.843 1.171 -0.6256 0.6684 0.3559 + 3153TIP3 H225607 2.901 1.954 1.077 -1.0796 1.2594 0.8521 + 3154TIP3 OH225608 4.074 4.850 6.333 -0.8214 0.3412 0.3624 + 3154TIP3 H125609 4.168 4.866 6.331 -0.9446 1.0952 -0.7085 + 3154TIP3 H225610 4.036 4.936 6.349 -1.3229 -0.0622 1.4332 + 3155TIP3 OH225611 2.226 5.715 6.131 0.4648 0.1095 -0.0746 + 3155TIP3 H125612 2.266 5.673 6.207 0.2084 -0.3114 -0.1689 + 3155TIP3 H225613 2.185 5.643 6.083 -1.3577 0.6659 0.5834 + 3156TIP3 OH225614 5.670 4.253 5.002 -0.2465 0.1932 0.1117 + 3156TIP3 H125615 5.628 4.167 5.003 2.7443 -1.3709 1.3956 + 3156TIP3 H225616 5.735 4.247 4.931 -0.1538 1.5000 0.0634 + 3157TIP3 OH225617 1.313 4.503 6.205 0.1007 0.0349 -0.7735 + 3157TIP3 H125618 1.371 4.499 6.129 1.1456 -1.0286 0.0395 + 3157TIP3 H225619 1.373 4.518 6.279 -0.8259 0.3960 -0.0759 + 3158TIP3 OH225620 5.470 3.112 5.503 -0.4379 -0.2541 0.2336 + 3158TIP3 H125621 5.541 3.172 5.480 -2.5614 2.4825 0.2265 + 3158TIP3 H225622 5.432 3.086 5.419 0.6381 -1.9541 0.2216 + 3159TIP3 OH225623 4.915 4.195 0.081 -0.2707 -0.0646 0.6436 + 3159TIP3 H125624 4.828 4.168 0.110 -0.8035 1.6645 0.7342 + 3159TIP3 H225625 4.906 4.287 0.057 1.0084 -0.4250 -1.5534 + 3160TIP3 OH225626 4.431 3.353 0.561 0.6030 -0.8702 0.4233 + 3160TIP3 H125627 4.388 3.430 0.598 1.8905 -0.4650 1.1469 + 3160TIP3 H225628 4.435 3.291 0.634 -0.9045 -1.8538 -0.2977 + 3161TIP3 OH225629 0.193 4.950 6.145 0.1414 0.3331 0.0244 + 3161TIP3 H125630 0.273 4.999 6.164 0.6108 0.8192 -2.7447 + 3161TIP3 H225631 0.221 4.882 6.084 -1.2475 -0.7084 0.5007 + 3162TIP3 OH225632 6.835 6.602 6.327 -0.3049 -0.2786 0.5496 + 3162TIP3 H125633 6.897 6.540 6.366 1.1401 0.7762 0.0013 + 3162TIP3 H225634 6.836 6.677 6.387 0.8868 0.7782 -0.7192 + 3163TIP3 OH225635 5.424 2.096 6.036 -0.1615 -0.0946 0.0034 + 3163TIP3 H125636 5.358 2.153 5.996 2.0571 1.2181 -1.9981 + 3163TIP3 H225637 5.424 2.120 6.128 -1.2007 1.1428 -0.2870 + 3164TIP3 OH225638 4.969 4.261 5.560 0.1852 0.2203 0.3856 + 3164TIP3 H125639 5.020 4.341 5.573 -0.0737 0.3540 0.5741 + 3164TIP3 H225640 5.026 4.191 5.591 -0.1601 0.4687 1.6186 + 3165TIP3 OH225641 0.475 1.377 0.931 0.1904 -0.1097 0.3785 + 3165TIP3 H125642 0.502 1.412 1.016 1.7135 -2.2272 0.8458 + 3165TIP3 H225643 0.390 1.336 0.948 0.9323 -1.4058 1.1997 + 3166TIP3 OH225644 3.319 4.873 5.840 -0.4824 -0.3282 0.2684 + 3166TIP3 H125645 3.242 4.870 5.784 0.3234 -1.9956 -0.8289 + 3166TIP3 H225646 3.284 4.863 5.929 -1.5256 -1.7239 -0.2529 + 3167TIP3 OH225647 2.084 6.230 4.865 0.4818 0.2051 -0.2376 + 3167TIP3 H125648 2.046 6.146 4.889 -1.5676 0.7066 -1.5335 + 3167TIP3 H225649 2.165 6.207 4.819 -0.4848 -1.1458 -1.3699 + 3168TIP3 OH225650 4.403 5.382 6.024 0.1668 0.1818 0.3355 + 3168TIP3 H125651 4.330 5.324 6.002 0.6784 -0.2421 -0.2728 + 3168TIP3 H225652 4.474 5.354 5.966 0.6204 0.9946 0.4863 + 3169TIP3 OH225653 2.403 5.996 6.041 0.0660 -0.1291 -0.5028 + 3169TIP3 H125654 2.360 6.010 5.957 -3.3372 -1.2993 0.8711 + 3169TIP3 H225655 2.431 5.905 6.039 2.1935 0.4783 -1.1745 + 3170TIP3 OH225656 4.445 0.257 5.943 -0.0557 0.2159 0.3420 + 3170TIP3 H125657 4.525 0.204 5.937 -0.2159 -0.2417 1.9122 + 3170TIP3 H225658 4.461 0.331 5.885 1.4960 0.1132 0.6066 + 3171TIP3 OH225659 5.795 1.187 6.204 0.8040 0.3951 0.3958 + 3171TIP3 H125660 5.847 1.260 6.238 -0.0263 1.7706 -1.1340 + 3171TIP3 H225661 5.711 1.227 6.180 0.4375 -0.9985 -0.7861 + 3172TIP3 OH225662 2.052 3.773 5.136 -0.2784 -0.8331 0.4249 + 3172TIP3 H125663 2.049 3.808 5.047 0.6513 -1.9291 -0.0774 + 3172TIP3 H225664 2.128 3.714 5.135 -1.2677 -2.1729 1.4502 + 3173TIP3 OH225665 4.183 0.825 6.260 -0.1752 0.2748 0.6300 + 3173TIP3 H125666 4.145 0.905 6.226 -0.9693 0.1092 1.1131 + 3173TIP3 H225667 4.253 0.803 6.197 0.2595 1.4995 0.6723 + 3174TIP3 OH225668 0.030 0.923 5.591 -0.0983 -0.5741 -0.0525 + 3174TIP3 H125669 0.073 0.954 5.511 -1.7285 -0.7979 -1.0720 + 3174TIP3 H225670 6.854 0.908 5.565 -0.9713 0.4287 2.1198 + 3175TIP3 OH225671 3.873 2.071 0.676 -0.4302 0.2524 0.3696 + 3175TIP3 H125672 3.951 2.069 0.621 0.9371 1.0667 2.1875 + 3175TIP3 H225673 3.807 2.023 0.626 0.6132 1.2458 -2.0956 + 3176TIP3 OH225674 0.145 0.175 5.848 0.2182 -0.4785 -0.3200 + 3176TIP3 H125675 0.209 0.245 5.864 -0.1612 -0.5727 1.9000 + 3176TIP3 H225676 0.065 0.222 5.822 0.0374 -0.0468 0.9224 + 3177TIP3 OH225677 6.459 2.721 1.667 0.3350 0.0528 -0.1826 + 3177TIP3 H125678 6.381 2.769 1.693 -0.0600 0.0354 -1.2767 + 3177TIP3 H225679 6.527 2.788 1.659 0.2127 0.1932 -0.0466 + 3178TIP3 OH225680 3.210 5.696 6.220 -0.0362 -1.1321 0.2058 + 3178TIP3 H125681 3.256 5.749 6.156 -0.6537 -0.1612 0.5524 + 3178TIP3 H225682 3.246 5.724 6.305 -0.0065 -1.6273 0.3622 + 3179TIP3 OH225683 5.137 4.567 5.913 -0.1714 -0.5603 0.3893 + 3179TIP3 H125684 5.170 4.495 5.859 -1.5335 -0.0706 -1.1833 + 3179TIP3 H225685 5.207 4.632 5.913 -0.2352 -0.4747 -1.0154 + 3180TIP3 OH225686 1.827 1.832 0.369 0.0977 0.0994 0.1876 + 3180TIP3 H125687 1.747 1.786 0.344 -0.5748 0.9331 0.7612 + 3180TIP3 H225688 1.890 1.808 0.301 -0.6408 -0.5409 -0.2913 + 3181TIP3 OH225689 3.327 3.691 5.833 -0.0324 -0.1378 -0.0151 + 3181TIP3 H125690 3.297 3.771 5.789 0.3522 0.0572 0.0726 + 3181TIP3 H225691 3.392 3.654 5.774 0.1883 -0.0927 0.1991 + 3182TIP3 OH225692 1.768 1.075 0.059 -0.2064 -0.2612 0.6183 + 3182TIP3 H125693 1.795 1.001 0.113 0.8689 1.1728 2.1269 + 3182TIP3 H225694 1.822 1.068 6.392 0.7947 -0.4005 1.2962 + 3183TIP3 OH225695 2.886 1.529 1.884 -0.2461 -0.3077 0.2283 + 3183TIP3 H125696 2.912 1.558 1.971 -2.1812 1.7293 0.2491 + 3183TIP3 H225697 2.820 1.593 1.857 2.7332 1.3075 -4.2236 + 3184TIP3 OH225698 5.543 1.833 5.934 -0.4748 -0.0630 -0.1182 + 3184TIP3 H125699 5.457 1.868 5.956 -0.2878 -0.5147 1.4836 + 3184TIP3 H225700 5.604 1.904 5.951 -0.3210 -0.4381 1.0060 + 3185TIP3 OH225701 1.470 0.934 0.071 0.1078 -0.4930 0.1888 + 3185TIP3 H125702 1.516 0.884 0.138 1.7093 0.2129 -0.3407 + 3185TIP3 H225703 1.497 0.894 6.400 -0.2634 -0.0890 -0.1360 + 3186TIP3 OH225704 0.709 2.056 6.027 0.0124 0.3798 0.0509 + 3186TIP3 H125705 0.633 2.022 5.978 -0.3479 -0.5508 1.2217 + 3186TIP3 H225706 0.784 2.029 5.974 -0.4669 2.0813 -1.5924 + 3187TIP3 OH225707 6.658 4.399 5.224 0.0003 -0.6833 -0.3865 + 3187TIP3 H125708 6.566 4.376 5.211 -1.1918 1.8932 2.2621 + 3187TIP3 H225709 6.685 4.437 5.141 -2.6042 1.9385 -0.2065 + 3188TIP3 OH225710 6.841 3.890 5.770 -0.0109 -0.6389 -0.0597 + 3188TIP3 H125711 6.791 3.953 5.718 -0.3732 -1.1293 -0.3099 + 3188TIP3 H225712 6.853 3.814 5.713 -1.8347 -1.8623 1.0610 + 3189TIP3 OH225713 2.261 5.703 0.180 0.2967 0.2232 -0.2064 + 3189TIP3 H125714 2.221 5.787 0.158 -1.4917 -0.3683 0.6435 + 3189TIP3 H225715 2.292 5.714 0.270 1.3003 0.3747 -0.5484 + 3190TIP3 OH225716 0.049 2.002 5.297 0.0346 0.0375 0.2013 + 3190TIP3 H125717 6.900 2.071 5.316 0.2325 0.0759 0.7395 + 3190TIP3 H225718 0.024 1.970 5.210 -2.0767 -1.4538 1.2647 + 3191TIP3 OH225719 1.312 6.717 6.410 0.6228 0.2306 -0.0566 + 3191TIP3 H125720 1.220 6.729 6.386 0.2276 -2.9293 -0.4254 + 3191TIP3 H225721 1.358 6.707 6.327 1.0745 0.3211 0.1764 + 3192TIP3 OH225722 3.114 0.763 1.003 -0.4294 -0.3050 -1.1046 + 3192TIP3 H125723 3.062 0.798 1.075 0.9174 -1.1440 0.3202 + 3192TIP3 H225724 3.144 0.841 0.956 2.5835 0.6799 2.0436 + 3193TIP3 OH225725 2.499 5.265 1.288 0.5832 -0.1744 0.2156 + 3193TIP3 H125726 2.448 5.271 1.369 1.1950 -0.1793 0.6078 + 3193TIP3 H225727 2.539 5.178 1.291 2.2218 0.5722 0.8934 + 3194TIP3 OH225728 2.661 6.788 0.098 -0.0254 -0.0020 -0.1263 + 3194TIP3 H125729 2.691 6.856 0.039 1.5064 0.2871 0.9341 + 3194TIP3 H225730 2.739 6.735 0.117 -0.3229 0.2095 1.9931 + 3195TIP3 OH225731 5.075 2.729 1.727 0.1344 -0.4061 -0.2309 + 3195TIP3 H125732 5.012 2.674 1.772 1.8698 -0.0945 2.8256 + 3195TIP3 H225733 5.052 2.818 1.752 1.0035 -0.2062 -0.0933 + 3196TIP3 OH225734 4.502 1.569 4.761 0.1305 0.5364 -0.1235 + 3196TIP3 H125735 4.514 1.641 4.699 2.3855 0.9838 0.7287 + 3196TIP3 H225736 4.473 1.610 4.842 -0.8929 0.1891 -0.3043 + 3197TIP3 OH225737 2.851 5.383 0.651 0.3775 -0.1729 0.3862 + 3197TIP3 H125738 2.855 5.456 0.712 1.8530 0.0958 -0.0051 + 3197TIP3 H225739 2.777 5.404 0.594 0.6851 0.9477 0.3699 + 3198TIP3 OH225740 0.469 1.964 0.529 -0.1983 -0.2931 -0.0476 + 3198TIP3 H125741 0.392 2.018 0.510 -0.2318 -1.1276 -2.5802 + 3198TIP3 H225742 0.529 2.023 0.575 -0.3882 1.8805 -2.3641 + 3199TIP3 OH225743 2.434 6.456 0.183 -0.4076 0.5307 0.1073 + 3199TIP3 H125744 2.498 6.396 0.145 -0.7462 -0.3757 0.9364 + 3199TIP3 H225745 2.455 6.541 0.143 1.2082 0.2247 0.2240 + 3200TIP3 OH225746 0.427 3.211 4.479 0.2886 0.6332 -0.2669 + 3200TIP3 H125747 0.514 3.176 4.460 0.5964 -0.3510 2.4802 + 3200TIP3 H225748 0.443 3.294 4.523 -0.1861 0.7488 -0.3024 + 3201TIP3 OH225749 2.955 6.819 0.374 -0.2370 -0.2516 -1.0079 + 3201TIP3 H125750 2.971 6.747 0.435 1.2397 -1.2769 -2.5164 + 3201TIP3 H225751 2.866 6.848 0.395 -0.0945 -1.0739 1.0566 + 3202TIP3 OH225752 3.217 1.004 5.271 0.3712 0.4524 -0.0017 + 3202TIP3 H125753 3.206 0.941 5.343 1.7797 0.4939 0.2710 + 3202TIP3 H225754 3.219 0.950 5.192 0.8976 0.2041 0.1742 + 3203TIP3 OH225755 0.455 0.709 0.521 -0.0409 0.6131 0.2177 + 3203TIP3 H125756 0.532 0.765 0.529 0.5350 0.1156 -1.4505 + 3203TIP3 H225757 0.461 0.649 0.596 -0.0973 2.0441 1.4085 + 3204TIP3 OH225758 1.752 6.000 5.520 0.3091 0.0970 0.1758 + 3204TIP3 H125759 1.763 5.982 5.613 2.7476 0.7455 0.0915 + 3204TIP3 H225760 1.741 6.095 5.515 0.2246 0.0685 -0.1966 + 3205TIP3 OH225761 1.229 2.183 6.188 0.6381 0.5608 0.2457 + 3205TIP3 H125762 1.134 2.196 6.180 0.5514 0.5137 1.1778 + 3205TIP3 H225763 1.243 2.093 6.159 0.3641 0.4688 0.4010 + 3206TIP3 OH225764 0.925 5.714 0.827 -0.3581 -0.0567 -0.2145 + 3206TIP3 H125765 0.971 5.711 0.911 -0.9581 -0.0117 0.1197 + 3206TIP3 H225766 0.876 5.632 0.824 1.1193 -0.9660 -1.3797 + 3207TIP3 OH225767 2.992 3.310 5.535 -0.1568 0.8241 0.6596 + 3207TIP3 H125768 2.926 3.304 5.466 0.6120 -1.0583 0.0137 + 3207TIP3 H225769 3.041 3.390 5.516 1.8771 -0.9874 -2.7962 + 3208TIP3 OH225770 4.518 6.578 5.051 -0.3704 0.2244 -0.6287 + 3208TIP3 H125771 4.556 6.581 4.963 0.3157 0.0245 -0.3473 + 3208TIP3 H225772 4.434 6.624 5.043 -1.2234 -1.4771 -1.8058 + 3209TIP3 OH225773 6.525 2.280 0.909 0.2232 -0.0712 0.1673 + 3209TIP3 H125774 6.580 2.335 0.963 -0.4790 -0.6581 1.5157 + 3209TIP3 H225775 6.539 2.191 0.942 -0.7943 -0.3470 -0.1070 + 3210TIP3 OH225776 0.925 0.460 0.579 0.4284 0.4342 -0.3224 + 3210TIP3 H125777 0.831 0.445 0.577 0.5628 -0.3848 -1.2411 + 3210TIP3 H225778 0.960 0.387 0.630 0.6972 -0.1742 -1.3365 + 3211TIP3 OH225779 6.156 0.136 1.094 0.5361 0.3536 0.0016 + 3211TIP3 H125780 6.148 0.163 1.186 1.7146 0.2134 0.1619 + 3211TIP3 H225781 6.105 0.055 1.089 -0.1638 0.7627 0.3395 + 3212TIP3 OH225782 6.498 3.813 5.768 -0.4289 -0.7151 -0.0523 + 3212TIP3 H125783 6.456 3.833 5.684 0.8428 -0.7933 -0.7286 + 3212TIP3 H225784 6.476 3.888 5.824 -1.7384 -0.9166 -0.2666 + 3213TIP3 OH225785 1.199 6.345 6.147 -0.4029 0.2263 0.2430 + 3213TIP3 H125786 1.277 6.392 6.175 -0.0024 -0.9112 1.1259 + 3213TIP3 H225787 1.184 6.280 6.215 -1.6248 -0.1456 -0.3419 + 3214TIP3 OH225788 2.711 1.799 0.857 0.4952 0.1063 -0.1076 + 3214TIP3 H125789 2.709 1.875 0.799 -0.3617 0.6392 0.5965 + 3214TIP3 H225790 2.772 1.822 0.926 0.9105 -0.2066 -0.3687 + 3215TIP3 OH225791 1.466 4.801 5.667 0.0319 0.2457 -0.7546 + 3215TIP3 H125792 1.527 4.857 5.715 1.1353 -1.0117 -0.6403 + 3215TIP3 H225793 1.510 4.780 5.585 0.0642 -1.1948 -0.4048 + 3216TIP3 OH225794 5.569 5.335 4.689 -0.3605 0.7439 -0.5116 + 3216TIP3 H125795 5.555 5.274 4.618 -1.0906 -0.2199 0.4305 + 3216TIP3 H225796 5.589 5.280 4.765 0.0212 1.7211 0.1264 + 3217TIP3 OH225797 1.654 2.384 0.035 -0.1715 -0.1071 0.2512 + 3217TIP3 H125798 1.593 2.344 0.098 -2.6903 1.3341 -1.1103 + 3217TIP3 H225799 1.666 2.316 6.380 0.8179 -0.8744 1.1773 + 3218TIP3 OH225800 2.308 5.345 1.465 0.1803 -0.1046 -0.1597 + 3218TIP3 H125801 2.288 5.431 1.428 -0.1351 0.0944 0.4575 + 3218TIP3 H225802 2.236 5.328 1.526 -0.2013 -1.1878 -0.8866 + 3219TIP3 OH225803 1.379 1.505 5.883 -0.1360 0.3159 -0.2468 + 3219TIP3 H125804 1.402 1.592 5.916 -1.1169 0.5606 -0.1705 + 3219TIP3 H225805 1.441 1.446 5.926 0.3053 0.9337 -0.0167 + 3220TIP3 OH225806 0.691 4.360 4.671 -0.0817 -0.2040 -0.2360 + 3220TIP3 H125807 0.626 4.323 4.613 0.3723 -2.8305 0.8074 + 3220TIP3 H225808 0.774 4.348 4.625 0.0257 0.0650 -0.1179 + 3221TIP3 OH225809 5.055 0.048 1.089 0.0479 -0.3615 -0.5026 + 3221TIP3 H125810 5.027 6.872 1.073 -1.3976 -0.2254 1.0306 + 3221TIP3 H225811 4.974 0.095 1.105 0.9708 0.5474 1.8484 + 3222TIP3 OH225812 6.841 1.942 0.827 0.0254 0.0831 0.8212 + 3222TIP3 H125813 0.005 1.888 0.823 1.3751 2.0155 -0.4708 + 3222TIP3 H225814 6.819 1.946 0.920 1.5198 -0.3953 1.2229 + 3223TIP3 OH225815 2.447 4.846 5.236 0.0535 0.5033 0.5868 + 3223TIP3 H125816 2.533 4.877 5.207 -0.6305 0.6388 -1.4662 + 3223TIP3 H225817 2.385 4.894 5.182 -1.1675 -2.0763 -0.4712 + 3224TIP3 OH225818 0.396 1.758 0.356 -0.6062 -0.1785 0.5780 + 3224TIP3 H125819 0.441 1.818 0.415 1.2791 -0.2074 -0.7415 + 3224TIP3 H225820 0.380 1.680 0.409 -0.9377 0.5839 1.6428 + 3225TIP3 OH225821 1.284 0.463 0.674 0.0507 0.0578 0.0727 + 3225TIP3 H125822 1.297 0.518 0.596 0.4506 1.7076 1.2353 + 3225TIP3 H225823 1.372 0.449 0.709 -0.2857 1.8381 1.8102 + 3226TIP3 OH225824 4.108 5.668 5.453 0.5935 -0.4903 -0.3375 + 3226TIP3 H125825 4.026 5.632 5.486 0.4169 0.4977 0.3438 + 3226TIP3 H225826 4.081 5.725 5.380 0.6394 0.0075 0.0278 + 3227TIP3 OH225827 2.665 4.557 4.835 0.1209 0.3190 -0.2972 + 3227TIP3 H125828 2.620 4.509 4.766 0.2631 -0.5542 0.2061 + 3227TIP3 H225829 2.757 4.556 4.809 0.0090 1.1264 -0.7513 + 3228TIP3 OH225830 1.617 2.128 6.367 -0.3226 0.1435 -0.0611 + 3228TIP3 H125831 1.550 2.068 6.399 -1.4331 0.8442 -1.0161 + 3228TIP3 H225832 1.634 2.100 6.277 0.8579 -0.1706 0.2408 + 3229TIP3 OH225833 1.229 5.971 6.055 -0.4506 -0.2038 -0.3339 + 3229TIP3 H125834 1.267 5.943 5.972 2.2449 0.3434 0.6282 + 3229TIP3 H225835 1.256 5.904 6.118 0.1002 0.9114 0.6446 + 3230TIP3 OH225836 6.015 5.978 4.358 -0.4397 0.2341 -0.0555 + 3230TIP3 H125837 6.092 5.931 4.327 -0.0516 0.7607 0.0862 + 3230TIP3 H225838 5.945 5.913 4.359 -0.2225 -0.0338 -1.0758 + 3231TIP3 OH225839 1.077 0.803 5.327 -0.3491 -0.4603 0.7605 + 3231TIP3 H125840 1.071 0.835 5.237 -2.9888 0.2105 1.1024 + 3231TIP3 H225841 1.113 0.877 5.377 0.4390 -0.5893 0.3956 + 3232TIP3 OH225842 0.265 0.295 5.477 0.4850 -0.2155 0.0053 + 3232TIP3 H125843 0.250 0.298 5.383 -0.2228 -0.5555 0.0972 + 3232TIP3 H225844 0.344 0.242 5.488 1.2535 0.7973 -0.4509 + 3233TIP3 OH225845 5.985 3.010 1.347 0.0657 0.8526 -0.7543 + 3233TIP3 H125846 6.030 3.023 1.264 0.0344 0.7106 -0.7927 + 3233TIP3 H225847 6.054 2.987 1.409 0.0292 0.4846 -0.8463 + 3234TIP3 OH225848 5.694 2.811 4.389 -0.3648 -0.0581 0.1521 + 3234TIP3 H125849 5.722 2.720 4.378 -1.1012 -0.5203 1.8878 + 3234TIP3 H225850 5.775 2.860 4.404 0.1415 -0.2153 -1.7320 + 3235TIP3 OH225851 6.476 1.889 4.969 0.3303 0.1034 0.3923 + 3235TIP3 H125852 6.556 1.929 4.932 -0.3649 0.9113 -0.2957 + 3235TIP3 H225853 6.405 1.945 4.937 -0.6640 -1.5032 -0.3122 + 3236TIP3 OH225854 2.800 5.095 1.100 -0.1162 -0.4322 -0.1045 + 3236TIP3 H125855 2.873 5.033 1.105 -0.1685 -0.5550 -0.7795 + 3236TIP3 H225856 2.840 5.175 1.064 -0.1400 -0.2163 0.3410 + 3237TIP3 OH225857 3.933 4.345 0.114 0.0343 0.8278 -0.4378 + 3237TIP3 H125858 3.876 4.366 0.188 1.2226 -1.3251 1.2151 + 3237TIP3 H225859 3.992 4.420 0.107 -0.1613 1.1112 0.7539 + 3238TIP3 OH225860 4.077 6.768 0.407 -0.1531 -0.0131 0.1738 + 3238TIP3 H125861 3.998 6.714 0.411 -0.4836 0.2231 -1.9691 + 3238TIP3 H225862 4.086 6.804 0.495 -2.2884 -0.2658 0.5499 + 3239TIP3 OH225863 5.012 6.678 1.042 0.1296 0.0884 0.2506 + 3239TIP3 H125864 4.974 6.674 1.130 1.0504 2.0939 0.8020 + 3239TIP3 H225865 5.020 6.586 1.015 -3.4057 -0.5335 0.7600 + 3240TIP3 OH225866 4.402 2.212 0.539 0.0236 0.6452 -0.4418 + 3240TIP3 H125867 4.429 2.151 0.471 0.2065 -2.1451 1.9187 + 3240TIP3 H225868 4.483 2.252 0.570 0.3843 -0.6289 0.3330 + 3241TIP3 OH225869 0.956 4.878 4.618 -0.0115 -0.1386 0.1263 + 3241TIP3 H125870 0.865 4.849 4.611 -0.4734 0.5517 2.4297 + 3241TIP3 H225871 1.008 4.801 4.596 -1.0536 -0.0862 -3.0128 + 3242TIP3 OH225872 0.730 2.083 5.494 -0.0986 -0.7251 -0.1402 + 3242TIP3 H125873 0.732 1.989 5.511 0.4910 -0.9756 -1.4939 + 3242TIP3 H225874 0.791 2.096 5.422 0.9231 0.9150 0.9533 + 3243TIP3 OH225875 5.349 6.586 0.290 -0.5358 -0.2642 -0.0406 + 3243TIP3 H125876 5.335 6.663 0.236 -2.2509 -0.9043 -0.6062 + 3243TIP3 H225877 5.306 6.607 0.373 1.5189 0.4640 0.8811 + 3244TIP3 OH225878 0.777 5.862 5.439 -0.4041 0.6882 0.7849 + 3244TIP3 H125879 0.848 5.817 5.393 -0.7720 -0.2144 1.1010 + 3244TIP3 H225880 0.822 5.929 5.492 0.0725 1.3093 -0.3605 + 3245TIP3 OH225881 3.549 0.274 0.440 -0.4202 -0.5453 -0.6391 + 3245TIP3 H125882 3.598 0.213 0.495 -1.1665 -0.7961 -0.2408 + 3245TIP3 H225883 3.571 0.360 0.475 0.1037 -0.6253 -0.7649 + 3246TIP3 OH225884 2.115 3.862 1.478 -0.0366 -0.2741 -0.1085 + 3246TIP3 H125885 2.134 3.939 1.425 -1.3388 -0.4785 -0.9032 + 3246TIP3 H225886 2.177 3.867 1.551 0.5193 1.0131 -0.6500 + 3247TIP3 OH225887 5.912 3.023 4.349 -0.2023 -0.4389 -0.0657 + 3247TIP3 H125888 5.907 3.072 4.431 -1.1876 -0.1469 -0.2918 + 3247TIP3 H225889 5.974 3.073 4.295 0.3821 -0.5865 0.4638 + 3248TIP3 OH225890 3.078 1.314 5.490 -0.0662 0.0942 0.8107 + 3248TIP3 H125891 3.103 1.259 5.564 1.4512 -0.0439 0.2496 + 3248TIP3 H225892 3.152 1.307 5.429 -0.8385 0.9720 -0.2781 + 3249TIP3 OH225893 2.400 3.519 0.068 0.0687 0.0669 -0.3778 + 3249TIP3 H125894 2.358 3.550 0.148 -0.8577 -0.6744 -0.5497 + 3249TIP3 H225895 2.408 3.597 0.013 0.5969 0.5564 0.3716 + 3250TIP3 OH225896 3.275 3.840 0.395 0.6446 0.3858 0.1444 + 3250TIP3 H125897 3.296 3.861 0.304 1.1915 0.1663 0.2139 + 3250TIP3 H225898 3.256 3.924 0.436 3.3055 0.8804 0.5564 + 3251TIP3 OH225899 2.931 6.251 5.662 -0.3582 -0.1761 -0.1800 + 3251TIP3 H125900 2.912 6.160 5.687 -1.2378 -0.0347 -0.2792 + 3251TIP3 H225901 2.897 6.303 5.735 2.2223 0.0041 0.9818 + 3252TIP3 OH225902 6.745 3.859 4.501 0.4132 -0.0314 -0.1950 + 3252TIP3 H125903 6.790 3.775 4.507 -1.4637 -1.3633 -2.8999 + 3252TIP3 H225904 6.653 3.838 4.517 -0.3579 1.1017 -2.6683 + 3253TIP3 OH225905 4.874 0.182 6.026 0.4871 -0.0140 0.0918 + 3253TIP3 H125906 4.892 0.164 5.934 -0.4778 -0.2872 -0.0489 + 3253TIP3 H225907 4.834 0.269 6.026 -0.5210 -0.4566 0.1198 + 3254TIP3 OH225908 5.835 2.214 0.190 0.1028 0.0878 -0.0095 + 3254TIP3 H125909 5.857 2.266 0.113 1.2112 1.0983 0.9532 + 3254TIP3 H225910 5.842 2.276 0.263 0.0455 -1.0834 1.0097 + 3255TIP3 OH225911 0.594 5.666 0.692 -0.0086 0.1973 0.3159 + 3255TIP3 H125912 0.655 5.657 0.620 2.4122 -0.8780 2.3448 + 3255TIP3 H225913 0.574 5.577 0.719 -3.6086 0.4340 -1.0203 + 3256TIP3 OH225914 1.751 6.431 5.771 0.3151 -0.2875 0.7457 + 3256TIP3 H125915 1.686 6.430 5.700 2.0976 -0.6787 -0.9639 + 3256TIP3 H225916 1.826 6.477 5.734 0.2461 2.3205 3.4594 + 3257TIP3 OH225917 3.257 3.179 1.837 0.1000 0.0710 -0.4527 + 3257TIP3 H125918 3.206 3.229 1.901 -2.4351 -2.2228 -0.4766 + 3257TIP3 H225919 3.237 3.219 1.753 -0.1931 0.3363 -0.2604 + 3258TIP3 OH225920 6.460 0.186 0.488 -0.4206 0.7059 -0.0972 + 3258TIP3 H125921 6.463 0.278 0.513 -0.3450 0.9572 -0.9955 + 3258TIP3 H225922 6.547 0.168 0.452 0.0956 -0.1489 1.4774 + 3259TIP3 OH225923 5.495 2.838 6.379 -0.3961 0.6692 -0.0275 + 3259TIP3 H125924 5.463 2.927 6.397 1.9665 1.7465 -0.7399 + 3259TIP3 H225925 5.465 2.820 6.290 -0.5771 0.8974 -0.0147 + 3260TIP3 OH225926 0.756 0.251 4.724 0.1070 0.1994 -0.2230 + 3260TIP3 H125927 0.742 0.157 4.734 -0.6500 0.4185 0.9647 + 3260TIP3 H225928 0.851 0.260 4.715 0.0671 -0.8279 -2.5019 + 3261TIP3 OH225929 6.323 4.616 0.706 -0.3035 -0.4590 0.7432 + 3261TIP3 H125930 6.412 4.580 0.707 -0.0949 0.0213 2.1038 + 3261TIP3 H225931 6.328 4.693 0.763 -0.9969 1.0896 -1.1560 + 3262TIP3 OH225932 3.406 6.109 4.614 0.2149 0.3974 -0.4196 + 3262TIP3 H125933 3.348 6.033 4.605 0.0647 0.7186 -2.7439 + 3262TIP3 H225934 3.350 6.178 4.650 -0.2891 0.1074 -0.6384 + 3263TIP3 OH225935 0.148 5.384 6.067 0.1414 0.2409 0.5692 + 3263TIP3 H125936 0.243 5.389 6.056 0.1478 -0.3375 0.2989 + 3263TIP3 H225937 0.131 5.291 6.087 -0.3235 0.4226 1.0608 + 3264TIP3 OH225938 2.706 3.850 0.219 -0.0311 0.1062 0.2590 + 3264TIP3 H125939 2.623 3.853 0.266 -0.5593 0.5412 -0.6787 + 3264TIP3 H225940 2.698 3.917 0.151 0.5161 -0.8525 -0.7821 + 3265TIP3 OH225941 3.695 2.953 1.384 0.8176 0.5406 -0.1203 + 3265TIP3 H125942 3.756 2.963 1.457 0.2029 1.2978 0.3128 + 3265TIP3 H225943 3.654 3.039 1.375 -0.4049 -0.0261 -0.2010 + 3266TIP3 OH225944 5.051 5.352 6.359 0.1233 0.3214 0.1305 + 3266TIP3 H125945 5.124 5.385 6.307 1.6963 -1.3373 1.1648 + 3266TIP3 H225946 5.089 5.329 0.032 -0.9417 -3.1324 -0.1490 + 3267TIP3 OH225947 2.838 2.377 5.908 0.2815 -0.7671 0.0565 + 3267TIP3 H125948 2.908 2.368 5.974 -0.1051 -1.8708 0.3233 + 3267TIP3 H225949 2.877 2.433 5.840 1.4718 -1.4512 0.1479 + 3268TIP3 OH225950 4.126 5.370 0.310 0.2574 0.6746 -0.8989 + 3268TIP3 H125951 4.217 5.385 0.285 0.9382 0.6370 1.3876 + 3268TIP3 H225952 4.119 5.275 0.318 0.1744 0.7102 -0.5404 + 3269TIP3 OH225953 6.000 6.536 4.993 0.1345 0.0649 -0.3019 + 3269TIP3 H125954 6.080 6.521 4.944 -0.4090 -0.8107 -0.9418 + 3269TIP3 H225955 5.929 6.520 4.931 -0.5543 -0.2386 0.5286 + 3270TIP3 OH225956 5.124 3.956 1.179 -0.5570 0.4673 0.3499 + 3270TIP3 H125957 5.207 3.910 1.164 -0.9606 0.4827 -2.4611 + 3270TIP3 H225958 5.143 4.016 1.250 1.4929 -0.3830 0.6083 + 3271TIP3 OH225959 1.255 0.602 5.322 0.1807 0.3745 -0.3012 + 3271TIP3 H125960 1.238 0.555 5.240 -0.0743 1.5756 -0.9528 + 3271TIP3 H225961 1.177 0.655 5.337 -0.9727 -1.7858 2.1785 + 3272TIP3 OH225962 1.230 5.733 6.229 0.1493 -0.0426 0.1846 + 3272TIP3 H125963 1.148 5.723 6.276 1.4768 -0.3663 2.5755 + 3272TIP3 H225964 1.256 5.643 6.207 0.8092 -0.1074 1.1910 + 3273TIP3 OH225965 3.286 5.035 0.334 -0.0803 0.0863 0.1244 + 3273TIP3 H125966 3.334 5.060 0.413 -0.0252 -0.8019 0.3884 + 3273TIP3 H225967 3.296 4.940 0.329 1.7655 0.3271 -2.1621 + 3274TIP3 OH225968 5.034 2.378 4.878 -0.6532 0.3715 -0.2868 + 3274TIP3 H125969 4.946 2.344 4.894 -0.8458 0.3320 -1.3564 + 3274TIP3 H225970 5.062 2.334 4.798 0.8455 -0.5690 0.7093 + 3275TIP3 OH225971 6.729 2.672 1.166 -0.6575 -0.3514 0.3038 + 3275TIP3 H125972 6.809 2.620 1.173 -0.8219 -0.3468 2.7655 + 3275TIP3 H225973 6.728 2.727 1.244 -1.8275 1.4914 -0.9164 + 3276TIP3 OH225974 5.649 5.341 5.093 -0.3102 -0.0551 -0.1782 + 3276TIP3 H125975 5.602 5.402 5.150 0.7680 -0.1159 0.8130 + 3276TIP3 H225976 5.740 5.345 5.124 0.3213 -0.0239 -1.9662 + 3277TIP3 OH225977 2.453 2.017 0.149 -0.0550 0.1591 -0.2188 + 3277TIP3 H125978 2.479 2.070 0.225 0.6597 0.8346 -0.9139 + 3277TIP3 H225979 2.484 1.929 0.169 -2.0612 -0.2841 1.3714 + 3278TIP3 OH225980 5.944 0.420 0.337 -0.0560 0.1136 0.2031 + 3278TIP3 H125981 5.948 0.376 0.253 1.3743 -0.2249 0.4378 + 3278TIP3 H225982 6.031 0.457 0.350 -0.9201 2.2443 0.4440 + 3279TIP3 OH225983 5.961 4.563 1.228 0.1639 0.1732 -0.3258 + 3279TIP3 H125984 5.914 4.601 1.302 -0.9728 0.7036 -1.2919 + 3279TIP3 H225985 5.966 4.469 1.249 0.6515 0.4391 0.8207 + 3280TIP3 OH225986 6.782 3.001 0.736 -0.6657 0.0096 -0.4489 + 3280TIP3 H125987 6.856 2.952 0.700 0.6818 1.4185 0.2877 + 3280TIP3 H225988 6.822 3.075 0.782 -2.5593 1.1865 -0.5711 + 3281TIP3 OH225989 6.722 1.392 5.336 -0.3765 -0.3535 0.1897 + 3281TIP3 H125990 6.809 1.356 5.320 -0.4171 0.1629 -1.3779 + 3281TIP3 H225991 6.661 1.324 5.307 -0.4786 -0.1355 -0.1132 + 3282TIP3 OH225992 1.537 5.374 0.001 -0.0892 -0.2071 -0.0641 + 3282TIP3 H125993 1.544 5.319 6.334 -0.0746 -0.8305 0.3614 + 3282TIP3 H225994 1.614 5.351 0.053 -1.5344 -1.9567 1.4461 + 3283TIP3 OH225995 3.828 4.059 5.748 -0.5621 -0.2746 -0.0871 + 3283TIP3 H125996 3.811 4.149 5.777 -0.1718 0.5206 -2.1617 + 3283TIP3 H225997 3.899 4.029 5.806 0.5083 1.3979 -0.4393 + 3284TIP3 OH225998 2.057 1.036 6.025 0.0788 -0.1788 -0.1109 + 3284TIP3 H125999 2.012 1.018 5.942 -0.2159 -0.3522 0.0850 + 3284TIP3 H226000 2.007 0.987 6.090 0.0724 0.2771 0.2293 + 3285TIP3 OH226001 1.265 4.607 5.155 0.1128 0.1711 -0.0029 + 3285TIP3 H126002 1.190 4.548 5.143 -0.6965 1.1591 0.1076 + 3285TIP3 H226003 1.286 4.637 5.067 -0.8628 1.3825 0.1585 + 3286TIP3 OH226004 4.396 5.189 6.331 0.0287 0.0998 -0.5250 + 3286TIP3 H126005 4.414 5.095 6.339 -1.2537 -0.1401 -0.2762 + 3286TIP3 H226006 4.405 5.207 6.237 -1.0982 -0.5801 -0.7736 + 3287TIP3 OH226007 3.034 4.363 0.173 -0.2405 -0.2373 -0.2926 + 3287TIP3 H126008 3.109 4.403 0.216 0.6585 -1.7093 -0.4226 + 3287TIP3 H226009 3.024 4.278 0.216 -2.5593 0.3699 0.5029 + 3288TIP3 OH226010 1.727 0.770 1.166 0.1348 -0.4607 0.1680 + 3288TIP3 H126011 1.667 0.831 1.209 -0.3372 0.7945 -2.1031 + 3288TIP3 H226012 1.812 0.813 1.172 -0.5913 2.0664 -3.8342 + 3289TIP3 OH226013 6.259 3.963 5.921 0.5105 0.0038 -0.4713 + 3289TIP3 H126014 6.264 3.868 5.909 -0.1508 -0.1600 0.4294 + 3289TIP3 H226015 6.213 3.995 5.843 0.7387 -0.4105 -0.7784 + 3290TIP3 OH226016 5.053 6.606 0.520 -0.3569 0.0655 0.4183 + 3290TIP3 H126017 5.032 6.516 0.498 0.8118 -0.0268 -0.4254 + 3290TIP3 H226018 5.066 6.606 0.614 2.2093 -1.2548 0.1536 + 3291TIP3 OH226019 5.249 2.743 0.318 0.2054 0.4373 -0.6184 + 3291TIP3 H126020 5.183 2.790 0.268 0.5862 0.4960 -1.0763 + 3291TIP3 H226021 5.205 2.718 0.400 -0.3699 0.4896 -0.9094 + 3292TIP3 OH226022 0.984 3.948 5.592 0.3478 0.2071 0.2264 + 3292TIP3 H126023 1.067 3.984 5.560 1.6078 2.2671 5.0286 + 3292TIP3 H226024 1.009 3.887 5.661 -2.1712 -2.3547 -0.9428 + 3293TIP3 OH226025 2.413 1.739 0.431 0.5424 -0.6768 0.0138 + 3293TIP3 H126026 2.337 1.722 0.375 0.6900 -1.1428 -0.0501 + 3293TIP3 H226027 2.386 1.708 0.518 0.8980 -1.4712 -0.1538 + 3294TIP3 OH226028 5.521 1.717 5.071 -0.5008 -0.0569 -0.0474 + 3294TIP3 H126029 5.473 1.641 5.037 -0.7271 0.1794 -0.2535 + 3294TIP3 H226030 5.585 1.737 5.003 -0.4179 -0.0826 0.0226 + 3295TIP3 OH226031 6.291 0.079 0.317 -0.0311 -0.2567 -0.0454 + 3295TIP3 H126032 6.359 0.039 0.263 0.4773 -0.9723 1.0987 + 3295TIP3 H226033 6.339 0.119 0.390 -0.4564 2.8119 -1.2683 + 3296TIP3 OH226034 2.519 3.527 0.511 0.1708 0.5204 -0.3937 + 3296TIP3 H126035 2.455 3.579 0.463 -1.2050 -1.7654 -1.1674 + 3296TIP3 H226036 2.472 3.496 0.588 -0.1057 -2.0617 -1.5061 + 3297TIP3 OH226037 1.627 2.030 0.388 -0.1284 0.0751 0.0645 + 3297TIP3 H126038 1.559 1.993 0.444 -1.0299 0.0217 -1.0386 + 3297TIP3 H226039 1.696 1.964 0.386 -0.6288 -0.4512 0.1143 + 3298TIP3 OH226040 0.082 1.055 0.059 0.7444 -0.2081 0.0771 + 3298TIP3 H126041 0.085 1.107 0.139 0.1449 -0.0383 -0.0122 + 3298TIP3 H226042 0.150 1.093 0.003 -0.8497 1.6255 -0.6891 + 3299TIP3 OH226043 6.737 3.440 4.791 -0.2500 0.0081 0.0199 + 3299TIP3 H126044 6.717 3.407 4.704 -0.1299 -0.9203 0.3383 + 3299TIP3 H226045 6.832 3.432 4.800 -0.2919 -0.1795 0.3387 + 3300TIP3 OH226046 2.977 0.128 1.477 0.4240 0.4306 0.4658 + 3300TIP3 H126047 3.018 0.184 1.411 -0.9116 0.8090 -0.0687 + 3300TIP3 H226048 3.029 0.047 1.475 0.1076 0.2301 -1.4264 + 3301TIP3 OH226049 0.968 2.133 6.113 -0.1922 -0.1318 0.0757 + 3301TIP3 H126050 0.921 2.180 6.182 0.4920 0.6204 0.0483 + 3301TIP3 H226051 0.926 2.048 6.109 -0.3989 -0.0997 1.2647 + 3302TIP3 OH226052 0.559 2.273 5.934 0.0644 -0.2657 0.1020 + 3302TIP3 H126053 0.534 2.246 5.846 -1.3665 -1.9861 0.9597 + 3302TIP3 H226054 0.616 2.203 5.965 -0.3079 -0.2285 0.8992 + 3303TIP3 OH226055 1.609 1.566 5.695 -0.0170 -0.1698 -0.3915 + 3303TIP3 H126056 1.590 1.491 5.638 -0.5009 0.1153 -0.6075 + 3303TIP3 H226057 1.556 1.550 5.773 0.7421 -0.6259 0.0430 + 3304TIP3 OH226058 5.361 4.144 0.978 -0.6416 0.4808 0.4262 + 3304TIP3 H126059 5.347 4.061 1.023 -0.8329 0.3772 0.1786 + 3304TIP3 H226060 5.456 4.151 0.968 -0.6564 0.0143 -0.0759 + 3305TIP3 OH226061 3.382 4.985 5.548 0.0486 0.2702 0.1041 + 3305TIP3 H126062 3.327 5.002 5.472 -1.0259 0.6087 0.9197 + 3305TIP3 H226063 3.399 4.891 5.546 -0.6924 0.1338 -0.0940 + 3306TIP3 OH226064 3.557 1.131 0.261 0.3434 -0.0573 -0.0640 + 3306TIP3 H126065 3.492 1.178 0.208 -0.8183 -2.5108 -0.9799 + 3306TIP3 H226066 3.537 1.156 0.351 -1.4980 -0.2495 -0.3708 + 3307TIP3 OH226067 5.606 5.503 0.317 0.1635 0.1363 -0.4219 + 3307TIP3 H126068 5.642 5.552 0.391 2.6455 0.3387 -1.6778 + 3307TIP3 H226069 5.605 5.412 0.347 0.5722 0.2891 0.0703 + 3308TIP3 OH226070 6.902 0.002 5.261 -0.1757 -0.2389 -0.0179 + 3308TIP3 H126071 6.881 6.827 5.238 0.6062 -0.0819 -1.4498 + 3308TIP3 H226072 0.047 0.031 5.192 0.3313 1.0714 0.9364 + 3309TIP3 OH226073 1.774 3.258 0.009 0.3906 0.1427 -0.3008 + 3309TIP3 H126074 1.783 3.216 6.336 2.2833 -0.8578 0.3301 + 3309TIP3 H226075 1.736 3.343 6.402 1.2559 0.1482 -2.2116 + 3310TIP3 OH226076 2.004 5.923 1.769 0.1167 0.0124 -0.4528 + 3310TIP3 H126077 2.022 6.017 1.776 -2.1935 0.3998 1.8215 + 3310TIP3 H226078 1.955 5.914 1.687 2.4035 0.3045 -1.9627 + 3311TIP3 OH226079 0.483 0.564 0.775 -0.6499 -0.0909 -0.1550 + 3311TIP3 H126080 0.463 0.638 0.833 -0.7018 -0.3528 0.1681 + 3311TIP3 H226081 0.398 0.522 0.761 -0.5586 -0.3330 0.0061 + 3312TIP3 OH226082 3.727 1.871 6.250 0.5310 0.4980 0.1557 + 3312TIP3 H126083 3.661 1.907 6.309 -0.1798 -0.9790 0.2894 + 3312TIP3 H226084 3.799 1.843 6.307 -0.9318 -2.6800 0.6426 + 3313TIP3 OH226085 0.336 5.412 0.548 0.0179 -0.2690 0.3830 + 3313TIP3 H126086 0.287 5.462 0.614 -1.1305 -2.0758 0.9640 + 3313TIP3 H226087 0.275 5.404 0.474 0.3972 -0.3429 0.0760 + 3314TIP3 OH226088 1.224 2.120 5.641 -0.3966 -0.1076 -0.4010 + 3314TIP3 H126089 1.130 2.133 5.646 -0.3705 0.8548 -1.9355 + 3314TIP3 H226090 1.255 2.187 5.580 1.5833 0.9469 1.6177 + 3315TIP3 OH226091 1.560 6.883 1.763 -0.0912 -0.4743 -0.2772 + 3315TIP3 H126092 1.528 6.856 1.677 1.3473 -1.6558 -0.4893 + 3315TIP3 H226093 1.594 6.803 1.802 -1.6073 -0.1499 1.8388 + 3316TIP3 OH226094 0.359 1.528 1.337 0.4736 -0.2000 0.6733 + 3316TIP3 H126095 0.402 1.540 1.422 -0.3467 1.5694 0.8795 + 3316TIP3 H226096 0.276 1.484 1.358 0.9880 -1.2704 0.5631 + 3317TIP3 OH226097 0.188 6.090 5.963 0.4282 0.6468 -0.7140 + 3317TIP3 H126098 0.191 6.054 5.874 1.3939 -1.3725 0.0869 + 3317TIP3 H226099 0.168 6.015 6.019 0.6138 1.7241 0.8553 + 3318TIP3 OH226100 4.527 3.775 5.495 -0.4303 0.4400 0.5585 + 3318TIP3 H126101 4.528 3.870 5.480 -1.5041 0.1670 -1.6428 + 3318TIP3 H226102 4.436 3.750 5.482 -0.3515 -0.8109 2.0654 + 3319TIP3 OH226103 4.745 4.606 0.747 -0.2085 -0.1413 0.1323 + 3319TIP3 H126104 4.780 4.518 0.760 0.0150 0.1076 1.3734 + 3319TIP3 H226105 4.685 4.619 0.821 0.8436 1.2648 0.7730 + 3320TIP3 OH226106 4.952 6.211 1.229 -0.0077 -0.1052 0.5380 + 3320TIP3 H126107 4.997 6.167 1.302 0.2841 0.9065 0.9859 + 3320TIP3 H226108 4.917 6.140 1.176 0.0527 -0.8680 1.4996 + 3321TIP3 OH226109 5.158 1.028 5.160 0.2386 -0.0603 -0.7323 + 3321TIP3 H126110 5.088 1.009 5.097 -0.2333 -1.0125 0.0440 + 3321TIP3 H226111 5.231 0.972 5.133 -0.1228 -0.8170 -0.1917 + 3322TIP3 OH226112 0.193 4.556 6.202 -0.4352 -0.1671 -0.0311 + 3322TIP3 H126113 0.255 4.628 6.195 -0.8088 0.2776 0.9995 + 3322TIP3 H226114 0.108 4.596 6.180 -0.5347 -0.4738 -0.2057 + 3323TIP3 OH226115 5.725 2.174 5.284 0.3726 -0.1604 -0.2955 + 3323TIP3 H126116 5.791 2.116 5.324 0.7409 -1.3967 -2.4814 + 3323TIP3 H226117 5.675 2.116 5.226 -1.8099 1.0262 0.3135 + 3324TIP3 OH226118 3.289 3.788 6.276 -0.0715 0.2688 -0.1481 + 3324TIP3 H126119 3.305 3.716 6.216 -1.1500 -2.2199 2.3158 + 3324TIP3 H226120 3.197 3.777 6.303 0.2307 1.4908 1.5853 + 3325TIP3 OH226121 1.185 4.198 1.332 -1.1386 -0.3354 0.0742 + 3325TIP3 H126122 1.256 4.154 1.378 -1.9227 -0.3332 1.3120 + 3325TIP3 H226123 1.209 4.290 1.333 0.6671 -0.6316 -2.8008 + 3326TIP3 OH226124 0.762 4.225 0.632 -0.6946 -0.4799 -0.5013 + 3326TIP3 H126125 0.709 4.252 0.707 0.1660 0.8010 -0.3185 + 3326TIP3 H226126 0.802 4.306 0.601 -0.3103 -1.1402 -1.7786 + 3327TIP3 OH226127 5.054 3.972 4.129 -0.4972 -0.3734 -0.0515 + 3327TIP3 H126128 5.135 3.921 4.120 -1.2203 -1.3703 -1.1855 + 3327TIP3 H226129 5.074 4.057 4.090 -0.4023 -1.0937 -1.6391 + 3328TIP3 OH226130 2.144 2.634 1.878 0.1272 0.0388 -0.3549 + 3328TIP3 H126131 2.219 2.649 1.935 -0.1175 1.2074 -0.3066 + 3328TIP3 H226132 2.095 2.564 1.921 0.2274 0.5322 0.5952 + 3329TIP3 OH226133 5.146 0.002 5.500 -0.1663 0.3008 0.0828 + 3329TIP3 H126134 5.161 0.090 5.535 -1.4113 1.5962 -2.3901 + 3329TIP3 H226135 5.100 0.016 5.418 -1.3995 -2.7503 0.1198 + 3330TIP3 OH226136 6.467 1.260 4.969 -0.0069 0.2217 0.1621 + 3330TIP3 H126137 6.389 1.206 4.954 0.9983 -1.0027 -0.8930 + 3330TIP3 H226138 6.498 1.234 5.056 0.6180 -1.1566 -0.4387 + 3331TIP3 OH226139 0.403 0.320 5.859 0.1937 0.5677 0.2678 + 3331TIP3 H126140 0.441 0.378 5.793 1.1226 -0.0230 0.2792 + 3331TIP3 H226141 0.431 0.232 5.834 2.7554 0.5044 2.8098 + 3332TIP3 OH226142 2.801 3.198 6.368 -0.3717 0.5237 -0.0920 + 3332TIP3 H126143 2.893 3.220 6.383 -0.5017 1.0068 0.0423 + 3332TIP3 H226144 2.753 3.272 6.406 -0.8130 0.2762 -0.1640 + 3333TIP3 OH226145 4.395 6.804 6.270 0.1123 -0.1402 0.4828 + 3333TIP3 H126146 4.385 6.896 6.295 -1.1673 -0.5386 1.6203 + 3333TIP3 H226147 4.350 6.796 6.186 0.7715 0.3960 0.0802 + 3334TIP3 OH226148 6.572 4.191 5.801 0.5769 -0.3714 0.3161 + 3334TIP3 H126149 6.512 4.246 5.749 0.5701 -0.2483 0.4526 + 3334TIP3 H226150 6.562 4.224 5.891 0.5204 -0.6438 0.4103 + 3335TIP3 OH226151 1.449 6.474 5.057 -0.0270 0.0704 0.2446 + 3335TIP3 H126152 1.360 6.463 5.090 0.3087 2.1820 2.0324 + 3335TIP3 H226153 1.440 6.535 4.984 -0.0964 -0.2701 -0.0388 + 3336TIP3 OH226154 5.376 3.890 1.070 -0.0074 -0.2963 -0.1401 + 3336TIP3 H126155 5.390 3.846 0.987 0.9021 -1.2037 0.4734 + 3336TIP3 H226156 5.438 3.849 1.130 0.8864 1.8003 0.4674 + 3337TIP3 OH226157 2.084 4.367 5.114 -0.2734 -0.8992 0.0027 + 3337TIP3 H126158 2.158 4.416 5.078 1.2252 -1.7587 1.7518 + 3337TIP3 H226159 2.022 4.434 5.142 0.7662 -0.0681 0.3731 + 3338TIP3 OH226160 4.419 1.030 0.946 0.2446 0.2061 -0.2028 + 3338TIP3 H126161 4.488 1.067 1.001 0.3348 -0.3992 0.0895 + 3338TIP3 H226162 4.426 0.936 0.957 0.1143 0.0828 -1.0752 + 3339TIP3 OH226163 1.048 5.196 5.664 -0.0524 -0.3411 0.3675 + 3339TIP3 H126164 1.055 5.108 5.626 3.8673 -0.4739 1.0013 + 3339TIP3 H226165 1.131 5.238 5.644 -0.2691 1.8660 3.3635 + 3340TIP3 OH226166 0.520 4.637 4.922 -0.2769 -0.2454 0.1819 + 3340TIP3 H126167 0.529 4.695 4.998 -2.1914 0.0582 0.2424 + 3340TIP3 H226168 0.609 4.612 4.900 0.4688 1.2107 1.3385 + 3341TIP3 OH226169 3.721 3.385 5.112 -0.1086 -0.0153 -0.0035 + 3341TIP3 H126170 3.811 3.408 5.088 -0.0713 1.2481 1.1848 + 3341TIP3 H226171 3.730 3.310 5.171 -0.0481 -1.5802 -1.9054 + 3342TIP3 OH226172 4.127 6.785 5.269 0.4958 -0.2966 0.4578 + 3342TIP3 H126173 4.097 6.854 5.328 1.9756 0.5562 0.2571 + 3342TIP3 H226174 4.099 6.814 5.182 -0.2658 -0.7525 0.5416 + 3343TIP3 OH226175 2.263 0.049 0.666 0.4127 0.2243 0.1839 + 3343TIP3 H126176 2.297 6.875 0.676 0.0400 0.1796 1.1443 + 3343TIP3 H226177 2.339 0.101 0.640 0.1136 -0.8427 -3.3628 + 3344TIP3 OH226178 3.150 4.564 5.550 0.2456 -0.4029 0.0215 + 3344TIP3 H126179 3.117 4.651 5.528 -2.1165 -1.1233 0.4658 + 3344TIP3 H226180 3.106 4.504 5.489 1.4597 -1.3536 0.0350 + 3345TIP3 OH226181 6.665 6.491 5.063 -0.6905 0.0755 0.4596 + 3345TIP3 H126182 6.623 6.442 4.992 -0.8951 2.2900 -1.0566 + 3345TIP3 H226183 6.592 6.521 5.118 -0.5662 -1.2260 1.3804 + 3346TIP3 OH226184 4.087 4.628 0.052 -0.4092 0.0463 -0.1643 + 3346TIP3 H126185 4.098 4.713 0.009 -0.1136 -0.2251 -0.6497 + 3346TIP3 H226186 4.055 4.648 0.139 1.7742 0.8164 0.5387 + 3347TIP3 OH226187 0.622 5.657 6.138 -0.6368 -0.3581 -0.4823 + 3347TIP3 H126188 0.628 5.648 6.233 0.2821 -1.4935 -0.6312 + 3347TIP3 H226189 0.628 5.751 6.122 -0.9661 -0.1458 0.5866 + 3348TIP3 OH226190 0.189 2.540 5.123 0.0479 -0.5334 -0.6273 + 3348TIP3 H126191 0.260 2.566 5.182 -1.1603 2.7119 -0.3971 + 3348TIP3 H226192 0.231 2.526 5.038 1.0896 0.1977 -0.2457 + 3349TIP3 OH226193 2.848 1.392 0.917 -0.4294 0.0801 -0.2448 + 3349TIP3 H126194 2.889 1.455 0.976 2.5965 -1.3331 -0.6590 + 3349TIP3 H226195 2.800 1.332 0.975 -1.2961 1.2893 0.3338 + 3350TIP3 OH226196 5.344 3.589 4.554 -0.1052 -0.0870 0.9588 + 3350TIP3 H126197 5.291 3.666 4.534 -0.8136 -0.4595 1.3411 + 3350TIP3 H226198 5.430 3.608 4.518 -0.8021 0.0643 -0.6959 + 3351TIP3 OH226199 1.150 4.467 0.182 -0.4481 0.6601 0.4565 + 3351TIP3 H126200 1.188 4.387 0.218 1.0636 2.1610 2.4124 + 3351TIP3 H226201 1.084 4.493 0.246 -0.3858 1.3851 0.2355 + 3352TIP3 OH226202 4.977 5.684 5.315 -0.2931 -0.1086 -0.0185 + 3352TIP3 H126203 4.883 5.666 5.317 -0.5533 1.1855 -0.2931 + 3352TIP3 H226204 4.995 5.709 5.224 0.4284 -0.8728 -0.0985 + 3353TIP3 OH226205 0.368 6.657 5.461 -0.4960 0.3739 -0.2884 + 3353TIP3 H126206 0.392 6.592 5.394 -1.2144 0.6981 -0.8777 + 3353TIP3 H226207 0.452 6.687 5.496 -0.1401 -0.6337 -0.2354 + 3354TIP3 OH226208 4.298 6.404 0.433 -0.2849 0.3578 -0.4797 + 3354TIP3 H126209 4.387 6.441 0.434 0.1928 -0.7516 0.7806 + 3354TIP3 H226210 4.263 6.425 0.520 -1.5852 1.4716 -1.2360 + 3355TIP3 OH226211 0.379 4.137 0.238 -0.1677 -0.2472 -0.3782 + 3355TIP3 H126212 0.386 4.112 0.145 2.3257 -0.9203 -0.0967 + 3355TIP3 H226213 0.346 4.059 0.282 -0.3342 -0.2862 -0.5738 + 3356TIP3 OH226214 5.438 1.061 0.193 0.0691 -0.0098 -0.2674 + 3356TIP3 H126215 5.350 1.048 0.229 -0.7596 0.1193 -2.1167 + 3356TIP3 H226216 5.446 1.156 0.183 0.7434 0.0328 0.6268 + 3357TIP3 OH226217 6.787 5.587 0.624 -0.3805 -0.3062 0.3670 + 3357TIP3 H126218 6.751 5.605 0.711 -0.4919 -2.6591 0.8874 + 3357TIP3 H226219 6.758 5.498 0.605 0.7703 -0.3188 -1.5059 + 3358TIP3 OH226220 4.036 0.546 0.242 -0.3574 -0.1554 0.3898 + 3358TIP3 H126221 4.097 0.619 0.233 0.9369 -1.0941 1.2109 + 3358TIP3 H226222 4.023 0.513 0.153 -0.7992 0.9336 0.0378 + 3359TIP3 OH226223 0.230 3.940 0.355 0.1715 0.2819 -0.0367 + 3359TIP3 H126224 0.264 3.926 0.443 -0.7829 -1.2542 0.1326 + 3359TIP3 H226225 0.227 3.852 0.316 -2.3477 0.4692 -0.4584 + 3360TIP3 OH226226 6.372 6.853 6.111 -0.0780 0.1928 -0.3077 + 3360TIP3 H126227 6.391 6.761 6.092 1.1311 0.8359 -2.6108 + 3360TIP3 H226228 6.365 6.857 6.206 2.0541 -1.8972 0.0426 + 3361TIP3 OH226229 1.570 5.401 5.097 -0.1333 0.4487 0.4700 + 3361TIP3 H126230 1.480 5.420 5.070 -0.1500 0.9715 0.8892 + 3361TIP3 H226231 1.620 5.477 5.068 0.8030 -1.1862 -2.7139 + 3362TIP3 OH226232 5.388 6.837 0.140 -0.2479 -0.6122 0.4217 + 3362TIP3 H126233 5.343 6.816 0.058 -1.5071 0.3039 0.8556 + 3362TIP3 H226234 5.446 6.910 0.117 0.7676 -1.5218 -0.0373 + 3363TIP3 OH226235 2.499 1.493 1.617 -0.7280 -0.0679 0.6876 + 3363TIP3 H126236 2.518 1.560 1.683 -0.9970 -0.8340 1.5511 + 3363TIP3 H226237 2.576 1.435 1.619 -1.3467 -0.8900 1.3419 + 3364TIP3 OH226238 2.548 5.435 4.069 -0.3382 -0.8201 -0.0563 + 3364TIP3 H126239 2.481 5.488 4.112 -0.3879 -0.6856 -0.2937 + 3364TIP3 H226240 2.562 5.361 4.128 2.5964 1.3833 2.3214 + 3365TIP3 OH226241 5.502 2.734 0.633 0.2669 0.1752 -0.5333 + 3365TIP3 H126242 5.512 2.763 0.724 -0.3431 0.4424 -0.5444 + 3365TIP3 H226243 5.446 2.800 0.593 -0.2986 -0.4816 -0.8378 + 3366TIP3 OH226244 3.723 3.493 5.650 0.1176 -0.0375 0.0144 + 3366TIP3 H126245 3.767 3.493 5.735 -0.8148 2.0791 0.5433 + 3366TIP3 H226246 3.693 3.583 5.637 1.9616 0.2404 -3.5021 + 3367TIP3 OH226247 5.140 1.715 4.470 0.0117 0.2051 0.3120 + 3367TIP3 H126248 5.165 1.678 4.386 -0.3621 0.5002 0.0669 + 3367TIP3 H226249 5.150 1.643 4.533 0.3680 0.0098 0.0290 + 3368TIP3 OH226250 3.875 4.877 5.010 0.0156 -0.1020 -0.9559 + 3368TIP3 H126251 3.892 4.927 5.090 -4.4262 -0.3364 0.4162 + 3368TIP3 H226252 3.918 4.927 4.941 1.5451 1.7501 1.1908 + 3369TIP3 OH226253 0.791 0.600 1.447 -0.2608 -0.6939 -0.6770 + 3369TIP3 H126254 0.862 0.611 1.511 0.4378 -0.3163 -1.4982 + 3369TIP3 H226255 0.748 0.685 1.443 1.6479 0.2703 -2.9416 + 3370TIP3 OH226256 1.040 4.823 0.743 0.1181 -0.3041 -0.2181 + 3370TIP3 H126257 1.090 4.780 0.673 -0.1121 -0.4760 -0.2779 + 3370TIP3 H226258 0.972 4.873 0.696 0.5748 0.3788 -0.1671 + 3371TIP3 OH226259 3.711 2.217 0.846 0.6523 -0.0906 0.1912 + 3371TIP3 H126260 3.714 2.144 0.785 -0.9792 0.0937 -0.1404 + 3371TIP3 H226261 3.669 2.288 0.798 -0.1594 0.2369 1.3338 + 3372TIP3 OH226262 1.419 3.475 4.562 0.6216 0.0919 0.3518 + 3372TIP3 H126263 1.399 3.508 4.475 0.7811 2.0723 1.0139 + 3372TIP3 H226264 1.351 3.513 4.618 1.1934 -0.1968 1.2634 + 3373TIP3 OH226265 2.589 2.744 0.138 0.0957 -0.0766 0.0032 + 3373TIP3 H126266 2.496 2.754 0.119 -0.0638 0.6488 1.0910 + 3373TIP3 H226267 2.606 2.805 0.210 1.4626 -0.0332 -0.3283 + 3374TIP3 OH226268 1.570 2.503 4.934 -0.3210 -0.0062 -0.0429 + 3374TIP3 H126269 1.548 2.582 4.983 -1.4397 0.0035 -0.5465 + 3374TIP3 H226270 1.664 2.513 4.916 -0.6275 1.7084 -0.9676 + 3375TIP3 OH226271 0.801 2.902 5.394 0.3190 -0.9832 0.1260 + 3375TIP3 H126272 0.718 2.856 5.406 -0.9294 1.1337 0.1190 + 3375TIP3 H226273 0.822 2.890 5.302 -1.8297 1.2215 -0.7671 + 3376TIP3 OH226274 5.799 0.092 0.201 0.3415 0.3183 0.1388 + 3376TIP3 H126275 5.886 0.057 0.218 0.5795 0.8593 0.0525 + 3376TIP3 H226276 5.813 0.186 0.187 -0.1627 0.2913 -0.5885 + 3377TIP3 OH226277 0.575 5.769 5.579 0.0366 -0.3887 0.1745 + 3377TIP3 H126278 0.657 5.760 5.530 -1.2054 0.1844 -2.1860 + 3377TIP3 H226279 0.543 5.856 5.556 -1.5716 -0.8706 0.4680 + 3378TIP3 OH226280 0.357 1.562 6.176 0.1264 -0.4393 -0.7057 + 3378TIP3 H126281 0.420 1.525 6.238 1.3824 -0.9406 -2.1999 + 3378TIP3 H226282 0.273 1.527 6.203 0.3256 0.7554 1.7509 + 3379TIP3 OH226283 5.639 5.868 5.749 0.0137 0.0572 0.1912 + 3379TIP3 H126284 5.582 5.871 5.673 -0.2004 -1.8381 0.2408 + 3379TIP3 H226285 5.674 5.779 5.750 0.5808 0.2548 1.8950 + 3380TIP3 OH226286 4.968 0.398 5.424 -0.0905 -0.1526 -0.5277 + 3380TIP3 H126287 4.938 0.389 5.334 0.8598 0.1576 -0.8841 + 3380TIP3 H226288 4.888 0.391 5.477 -0.7352 0.3124 -1.4212 + 3381TIP3 OH226289 4.273 5.142 0.234 -0.3575 -0.1208 0.2591 + 3381TIP3 H126290 4.221 5.064 0.213 -1.2263 0.0425 1.6658 + 3381TIP3 H226291 4.330 5.154 0.158 -0.8724 -1.5693 -0.3924 + 3382TIP3 OH226292 6.644 5.229 6.163 -0.1648 0.6466 -0.0221 + 3382TIP3 H126293 6.736 5.232 6.188 0.3520 -1.1053 -1.5099 + 3382TIP3 H226294 6.601 5.179 6.232 0.1582 0.6759 0.1995 + 3383TIP3 OH226295 4.513 3.998 6.346 -0.4390 -0.1094 0.6676 + 3383TIP3 H126296 4.546 3.911 6.324 -0.7543 -0.2529 0.7534 + 3383TIP3 H226297 4.450 4.018 6.277 -1.7779 -0.7571 1.6516 + 3384TIP3 OH226298 4.447 4.280 6.365 -0.5429 0.8595 0.0415 + 3384TIP3 H126299 4.447 4.372 6.391 1.1491 1.2592 -1.2246 + 3384TIP3 H226300 4.490 4.279 6.280 -0.3984 -1.1260 0.0991 + 3385TIP3 OH226301 4.917 2.681 1.177 0.4183 -0.0849 0.1870 + 3385TIP3 H126302 4.954 2.627 1.107 -0.7071 -0.5804 -0.0357 + 3385TIP3 H226303 4.991 2.696 1.237 1.8324 1.6522 -1.8273 + 3386TIP3 OH226304 2.247 3.296 4.837 0.1578 -0.5685 -0.1470 + 3386TIP3 H126305 2.293 3.370 4.796 1.3688 -2.1961 -1.8929 + 3386TIP3 H226306 2.162 3.294 4.793 0.4670 -0.7459 -0.7482 + 3387TIP3 OH226307 3.565 3.018 5.421 0.2053 0.4259 -0.2510 + 3387TIP3 H126308 3.541 2.925 5.427 0.6744 0.3761 1.2059 + 3387TIP3 H226309 3.534 3.045 5.334 0.8738 -1.3100 -1.0705 + 3388TIP3 OH226310 4.056 5.754 4.918 -0.4077 0.1299 0.1371 + 3388TIP3 H126311 3.995 5.708 4.861 -0.4964 -0.8887 1.0391 + 3388TIP3 H226312 4.111 5.686 4.956 0.5117 0.9168 0.2817 + 3389TIP3 OH226313 3.600 3.848 5.176 -0.2971 0.0275 -0.1056 + 3389TIP3 H126314 3.536 3.917 5.162 -0.9559 -0.8435 -1.5954 + 3389TIP3 H226315 3.563 3.771 5.132 2.1248 -0.2984 -1.7861 + 3390TIP3 OH226316 6.726 0.352 0.018 0.2506 -0.2627 -0.2677 + 3390TIP3 H126317 6.637 0.374 0.044 0.1729 -1.1487 0.2914 + 3390TIP3 H226318 6.771 0.436 0.009 -0.0014 0.1599 1.8342 + 3391TIP3 OH226319 1.785 3.445 1.599 -0.4353 0.5440 0.1736 + 3391TIP3 H126320 1.826 3.528 1.576 1.3288 -0.4026 -0.3561 + 3391TIP3 H226321 1.732 3.422 1.523 1.1165 0.0059 -0.8058 + 3392TIP3 OH226322 5.890 4.135 4.511 0.3694 -0.5481 0.0236 + 3392TIP3 H126323 5.938 4.209 4.549 -0.4279 -0.6239 1.2032 + 3392TIP3 H226324 5.831 4.175 4.447 0.3251 -0.2207 0.2681 + 3393TIP3 OH226325 3.533 2.301 1.273 0.0264 0.1358 0.1002 + 3393TIP3 H126326 3.498 2.327 1.358 0.8327 1.1888 0.1335 + 3393TIP3 H226327 3.534 2.382 1.222 0.1372 -0.3616 -0.7000 + 3394TIP3 OH226328 5.626 4.674 0.399 -0.1214 0.2488 0.1547 + 3394TIP3 H126329 5.627 4.769 0.409 -1.2308 0.1220 1.7763 + 3394TIP3 H226330 5.715 4.652 0.369 -0.5459 1.9731 -2.7707 + 3395TIP3 OH226331 2.427 4.983 0.914 -0.5516 0.0982 0.1727 + 3395TIP3 H126332 2.521 4.976 0.895 -0.6171 0.2981 -0.2293 + 3395TIP3 H226333 2.416 4.935 0.996 -0.1635 -0.2595 0.0197 + 3396TIP3 OH226334 6.205 5.811 4.280 -0.4081 -0.1519 0.2148 + 3396TIP3 H126335 6.284 5.795 4.331 -1.2337 0.8937 1.9027 + 3396TIP3 H226336 6.161 5.726 4.275 -0.1003 -0.3538 0.9024 + 3397TIP3 OH226337 1.994 4.079 4.705 0.0206 0.1869 0.3420 + 3397TIP3 H126338 2.056 4.024 4.658 2.3611 1.2423 1.9696 + 3397TIP3 H226339 1.982 4.156 4.649 -0.8330 -0.5660 -0.5365 + 3398TIP3 OH226340 3.015 1.315 6.233 0.5396 0.1605 0.1563 + 3398TIP3 H126341 3.090 1.319 6.174 1.3331 -1.2805 0.9860 + 3398TIP3 H226342 3.049 1.269 6.311 -0.7605 0.9775 1.2527 + 3399TIP3 OH226343 2.871 2.778 5.603 -0.1146 -0.2127 -0.0235 + 3399TIP3 H126344 2.784 2.818 5.612 -0.0034 0.1994 -0.7499 + 3399TIP3 H226345 2.919 2.837 5.545 0.5886 -0.5447 0.2105 + 3400TIP3 OH226346 0.990 2.137 1.310 -0.2262 0.4859 0.1660 + 3400TIP3 H126347 0.912 2.103 1.352 -0.8295 1.4292 -0.1684 + 3400TIP3 H226348 1.062 2.112 1.369 -0.9505 1.0255 1.3164 + 3401TIP3 OH226349 2.958 2.800 0.445 -0.6905 0.6539 -0.2561 + 3401TIP3 H126350 2.919 2.887 0.443 0.4696 1.2985 1.9045 + 3401TIP3 H226351 3.004 2.796 0.529 0.4596 -1.5352 -0.9058 + 3402TIP3 OH226352 5.890 4.819 1.455 0.0714 -0.4301 0.2427 + 3402TIP3 H126353 5.917 4.894 1.508 0.4861 0.3822 -1.0927 + 3402TIP3 H226354 5.820 4.852 1.400 0.8043 -0.7962 -0.9324 + 3403TIP3 OH226355 3.685 4.763 5.318 -0.1150 0.2599 0.4108 + 3403TIP3 H126356 3.700 4.855 5.295 0.2992 0.3425 0.9847 + 3403TIP3 H226357 3.626 4.731 5.250 -1.0635 1.2217 0.7428 + 3404TIP3 OH226358 0.266 2.810 0.157 -0.4881 -0.1457 0.6606 + 3404TIP3 H126359 0.239 2.902 0.162 -0.6692 -0.1487 -0.1531 + 3404TIP3 H226360 0.242 2.774 0.243 -0.3214 0.5847 1.0275 + 3405TIP3 OH226361 1.270 4.428 4.813 -0.3079 0.6593 -0.4910 + 3405TIP3 H126362 1.355 4.449 4.776 1.0125 -1.0421 1.3658 + 3405TIP3 H226363 1.215 4.504 4.794 1.7067 1.9327 -1.4534 + 3406TIP3 OH226364 0.475 1.891 5.612 0.3115 0.0534 -0.0560 + 3406TIP3 H126365 0.388 1.888 5.573 0.3242 3.1887 -0.6344 + 3406TIP3 H226366 0.531 1.844 5.550 -0.8597 -1.7551 0.1910 + 3407TIP3 OH226367 5.664 0.385 0.388 -1.2596 -0.2849 -0.5354 + 3407TIP3 H126368 5.744 0.422 0.351 -0.1953 -2.1142 -0.1796 + 3407TIP3 H226369 5.693 0.336 0.464 -2.9899 0.5696 0.7646 + 3408TIP3 OH226370 1.653 2.064 6.106 -0.1239 0.1869 0.2522 + 3408TIP3 H126371 1.710 2.135 6.075 -1.2418 0.0631 -2.4071 + 3408TIP3 H226372 1.634 2.013 6.027 -0.9782 -1.9269 1.7233 + 3409TIP3 OH226373 1.786 5.584 6.112 0.4948 0.5484 0.0657 + 3409TIP3 H126374 1.692 5.586 6.093 0.4202 2.1036 0.4322 + 3409TIP3 H226375 1.792 5.535 6.194 0.1642 -0.7240 -0.6470 + 3410TIP3 OH226376 0.205 6.856 5.691 0.3293 0.3334 -0.8393 + 3410TIP3 H126377 0.162 6.869 5.607 -1.6991 -0.7425 -0.0422 + 3410TIP3 H226378 0.198 0.026 5.735 -1.6656 0.0283 -0.4809 + 3411TIP3 OH226379 4.068 3.372 5.706 -0.2525 -0.4254 -0.1839 + 3411TIP3 H126380 4.088 3.379 5.613 -0.7399 -1.7138 -0.4054 + 3411TIP3 H226381 4.075 3.279 5.725 -0.1113 -0.1706 1.0892 + 3412TIP3 OH226382 0.532 3.252 5.737 -0.0404 -0.6206 -0.7349 + 3412TIP3 H126383 0.533 3.156 5.747 -1.2968 -0.4440 1.8506 + 3412TIP3 H226384 0.480 3.267 5.658 -0.3816 -2.0586 -0.8142 + 3413TIP3 OH226385 0.986 0.083 6.019 -0.5380 -0.5677 -0.1832 + 3413TIP3 H126386 1.052 0.018 6.042 0.0748 0.2514 0.4466 + 3413TIP3 H226387 1.005 0.158 6.076 -2.0515 -0.3298 0.0623 + 3414TIP3 OH226388 3.473 6.895 5.622 -0.6419 -0.2993 -0.9782 + 3414TIP3 H126389 3.517 6.852 5.548 1.0933 0.1897 -0.2631 + 3414TIP3 H226390 3.381 6.901 5.594 0.1868 1.3575 -3.8350 + 3415TIP3 OH226391 2.392 4.321 0.359 -0.2906 -0.0722 0.2361 + 3415TIP3 H126392 2.312 4.284 0.323 -1.2574 0.8376 1.3296 + 3415TIP3 H226393 2.391 4.412 0.330 1.8214 -0.6816 -2.0557 + 3416TIP3 OH226394 6.380 2.093 5.791 -0.7324 -0.1626 -0.3025 + 3416TIP3 H126395 6.367 2.036 5.867 -1.6127 -0.2725 -0.5216 + 3416TIP3 H226396 6.294 2.098 5.750 -0.4537 0.5714 -0.8221 + 3417TIP3 OH226397 6.806 1.298 0.017 -0.1238 -0.4351 0.1794 + 3417TIP3 H126398 6.713 1.280 0.030 -0.0823 -0.1489 0.9737 + 3417TIP3 H226399 6.850 1.219 0.049 -0.1235 -0.9657 -1.1079 + 3418TIP3 OH226400 1.534 3.749 4.448 0.2158 0.2240 -0.1225 + 3418TIP3 H126401 1.480 3.754 4.527 -0.3256 -0.3854 -0.4389 + 3418TIP3 H226402 1.520 3.833 4.404 3.5352 2.2607 2.2617 + 3419TIP3 OH226403 2.332 5.338 5.835 -0.2888 0.0141 -0.3729 + 3419TIP3 H126404 2.397 5.287 5.788 -0.6224 -0.6193 -0.1527 + 3419TIP3 H226405 2.352 5.429 5.812 1.6281 -0.0432 0.9018 + 3420TIP3 OH226406 2.772 6.346 0.260 -0.1767 -0.6474 0.7412 + 3420TIP3 H126407 2.732 6.351 0.347 0.7473 -1.5627 1.2439 + 3420TIP3 H226408 2.853 6.297 0.274 1.3626 1.4621 -0.1461 + 3421TIP3 OH226409 2.607 1.105 6.162 -0.4317 0.4520 0.2786 + 3421TIP3 H126410 2.587 1.017 6.195 -3.6396 1.1066 0.4417 + 3421TIP3 H226411 2.595 1.097 6.067 0.8117 0.3954 0.1147 + 3422TIP3 OH226412 5.301 2.237 6.402 -0.4171 0.1113 0.6598 + 3422TIP3 H126413 5.357 2.279 0.056 1.3507 0.5319 -1.0222 + 3422TIP3 H226414 5.356 2.168 6.365 -0.6407 1.0887 -1.6478 + 3423TIP3 OH226415 2.323 5.620 4.782 0.1398 -0.2592 -0.2473 + 3423TIP3 H126416 2.391 5.567 4.823 -1.6316 -1.3271 1.4678 + 3423TIP3 H226417 2.293 5.568 4.708 1.7057 0.6007 -1.5463 + 3424TIP3 OH226418 6.399 1.555 5.722 0.1517 -0.2025 0.7333 + 3424TIP3 H126419 6.360 1.468 5.732 -0.3516 0.2372 3.7521 + 3424TIP3 H226420 6.328 1.610 5.689 0.5732 -0.9424 -1.5412 + 3425TIP3 OH226421 3.367 3.571 1.025 0.2205 -0.1619 -0.5567 + 3425TIP3 H126422 3.461 3.589 1.018 0.2834 0.4059 1.1609 + 3425TIP3 H226423 3.342 3.608 1.110 -1.5307 -0.4442 -0.9085 + 3426TIP3 OH226424 4.416 2.242 5.843 -0.1143 0.4485 0.0378 + 3426TIP3 H126425 4.408 2.332 5.812 2.3857 0.8567 0.3239 + 3426TIP3 H226426 4.484 2.204 5.787 -1.6218 -1.5374 -0.5699 + 3427TIP3 OH226427 4.936 6.164 6.324 -0.1933 -0.3248 -0.3984 + 3427TIP3 H126428 4.950 6.247 6.369 0.2824 0.6111 -2.1905 + 3427TIP3 H226429 4.986 6.100 6.374 2.2314 1.0969 -0.8650 + 3428TIP3 OH226430 3.819 4.494 5.304 0.1250 -0.2187 0.0633 + 3428TIP3 H126431 3.910 4.506 5.331 0.6408 1.4809 -2.1612 + 3428TIP3 H226432 3.774 4.572 5.336 -0.1919 -0.2621 -0.2784 + 3429TIP3 OH226433 5.597 3.029 0.754 0.7515 0.6025 -0.5437 + 3429TIP3 H126434 5.525 3.091 0.751 0.8518 0.8219 0.9328 + 3429TIP3 H226435 5.566 2.958 0.810 1.1765 0.0316 -1.0124 + 3430TIP3 OH226436 1.679 4.997 5.613 0.2286 0.0583 -0.3230 + 3430TIP3 H126437 1.686 4.995 5.518 -1.1187 0.2222 -0.4458 + 3430TIP3 H226438 1.699 4.907 5.641 0.1906 -0.0972 -0.7892 + 3431TIP3 OH226439 5.149 6.724 1.508 -0.6088 -0.5062 0.2087 + 3431TIP3 H126440 5.230 6.759 1.545 -1.7228 0.5509 1.7908 + 3431TIP3 H226441 5.084 6.792 1.524 -2.0562 -1.7786 -0.0012 + 3432TIP3 OH226442 4.279 2.875 0.935 -0.4787 0.2781 0.4010 + 3432TIP3 H126443 4.204 2.932 0.919 -0.6030 -0.0879 -0.3782 + 3432TIP3 H226444 4.292 2.829 0.853 0.6716 0.4038 0.4925 + 3433TIP3 OH226445 4.954 3.506 0.886 0.0369 -0.1991 -0.6291 + 3433TIP3 H126446 4.961 3.596 0.918 -0.7954 -0.3588 0.0321 + 3433TIP3 H226447 4.886 3.509 0.818 -0.0216 -0.3326 -0.5778 + 3434TIP3 OH226448 5.338 1.504 4.981 0.0207 -0.2019 0.4042 + 3434TIP3 H126449 5.397 1.433 4.958 -0.0838 0.5477 -2.6620 + 3434TIP3 H226450 5.256 1.461 5.008 0.5125 -1.2189 0.2938 + 3435TIP3 OH226451 5.294 4.677 0.937 0.4588 -0.0949 -0.6507 + 3435TIP3 H126452 5.200 4.686 0.954 0.8498 -0.1872 2.1582 + 3435TIP3 H226453 5.315 4.589 0.969 1.5903 0.1617 -0.6428 + 3436TIP3 OH226454 3.632 1.135 1.788 0.2767 -0.0610 0.1434 + 3436TIP3 H126455 3.599 1.102 1.872 -0.4716 0.7808 0.1811 + 3436TIP3 H226456 3.608 1.227 1.786 1.3940 0.2365 -0.4542 + 3437TIP3 OH226457 4.663 1.322 5.338 -0.2646 0.2721 0.0478 + 3437TIP3 H126458 4.572 1.305 5.312 -0.0071 0.3501 -0.9609 + 3437TIP3 H226459 4.713 1.249 5.300 0.3197 1.1604 -0.9502 + 3438TIP3 OH226460 0.294 6.086 1.605 -0.2064 0.0522 0.3824 + 3438TIP3 H126461 0.382 6.100 1.572 0.0895 0.6834 1.3928 + 3438TIP3 H226462 0.237 6.099 1.529 0.5122 0.4155 -0.1016 + 3439TIP3 OH226463 0.436 6.108 6.084 -0.3142 -0.2000 -0.2320 + 3439TIP3 H126464 0.357 6.071 6.045 -1.2719 0.7327 0.7664 + 3439TIP3 H226465 0.414 6.200 6.098 1.3602 0.3449 -0.9887 + 3440TIP3 OH226466 1.570 4.631 4.961 -0.4910 -0.3871 0.0433 + 3440TIP3 H126467 1.662 4.658 4.973 0.0351 -2.4436 1.0716 + 3440TIP3 H226468 1.536 4.691 4.895 2.1000 -0.5986 -1.6250 + 3441TIP3 OH226469 3.422 2.460 1.480 -0.2596 -0.1067 0.2261 + 3441TIP3 H126470 3.394 2.552 1.484 0.1342 0.0901 -0.9760 + 3441TIP3 H226471 3.464 2.444 1.564 0.7042 1.1821 0.0320 + 3442TIP3 OH226472 0.375 2.343 0.515 0.3097 -0.9677 -0.4440 + 3442TIP3 H126473 0.357 2.437 0.505 0.7000 -0.8203 0.1708 + 3442TIP3 H226474 0.313 2.301 0.456 -2.5105 -0.5290 1.9849 + 3443TIP3 OH226475 2.694 2.527 5.557 -0.0668 -0.8254 0.1719 + 3443TIP3 H126476 2.672 2.589 5.488 -2.9713 -1.3852 0.4391 + 3443TIP3 H226477 2.778 2.557 5.591 -0.2703 1.5695 -1.2257 + 3444TIP3 OH226478 5.149 5.802 4.809 0.1474 -0.1836 -1.2649 + 3444TIP3 H126479 5.135 5.867 4.877 0.9415 1.1150 -2.3086 + 3444TIP3 H226480 5.200 5.733 4.852 0.3660 0.4598 -0.4785 + 3445TIP3 OH226481 3.872 3.428 5.875 -0.3994 0.2245 0.2954 + 3445TIP3 H126482 3.954 3.447 5.829 -1.4184 0.1099 -1.6990 + 3445TIP3 H226483 3.872 3.333 5.887 -1.0582 -0.0221 -1.4381 + 3446TIP3 OH226484 6.140 6.746 0.000 0.9708 0.3095 -0.1807 + 3446TIP3 H126485 6.223 6.785 6.385 0.3403 1.0294 -1.1453 + 3446TIP3 H226486 6.165 6.663 0.041 2.1852 0.6661 -0.1581 + 3447TIP3 OH226487 3.019 1.353 5.875 -0.4600 0.2726 -0.3339 + 3447TIP3 H126488 3.081 1.323 5.941 -0.9322 -2.1945 -0.8999 + 3447TIP3 H226489 3.022 1.286 5.807 -2.5855 0.8831 -1.1220 + 3448TIP3 OH226490 1.889 2.491 1.247 -0.1968 0.2839 -0.0007 + 3448TIP3 H126491 1.881 2.419 1.310 -2.1781 0.2775 -0.1928 + 3448TIP3 H226492 1.932 2.561 1.296 -2.4957 0.6046 1.7209 + 3449TIP3 OH226493 4.781 0.442 6.100 -0.6571 -0.2327 0.1675 + 3449TIP3 H126494 4.800 0.529 6.064 -1.1623 -0.2030 -0.0358 + 3449TIP3 H226495 4.807 0.448 6.192 -2.5090 0.7707 0.6865 + 3450TIP3 OH226496 0.032 2.867 0.551 -0.5284 -0.3822 -0.4059 + 3450TIP3 H126497 0.057 2.817 0.473 1.4470 -1.1256 0.6196 + 3450TIP3 H226498 0.114 2.879 0.598 -1.6337 0.2630 1.4484 + 3451TIP3 OH226499 1.001 1.120 1.111 -0.7075 0.2932 -0.7142 + 3451TIP3 H126500 0.930 1.179 1.135 -1.0500 -0.1029 -0.7479 + 3451TIP3 H226501 1.079 1.176 1.110 -1.1964 0.9719 -1.8559 + 3452TIP3 OH226502 5.883 6.106 5.212 -0.0911 -0.1061 -0.1154 + 3452TIP3 H126503 5.838 6.160 5.277 0.0439 -0.1017 -0.0240 + 3452TIP3 H226504 5.813 6.066 5.161 -0.2012 1.4842 -1.2870 + 3453TIP3 OH226505 2.304 2.729 0.107 0.4184 0.1942 -0.7652 + 3453TIP3 H126506 2.221 2.771 0.132 -0.2594 -0.4772 -1.8175 + 3453TIP3 H226507 2.303 2.728 0.012 1.5241 -0.0847 -0.7899 + 3454TIP3 OH226508 1.527 3.244 4.779 -0.0665 -0.6462 0.2275 + 3454TIP3 H126509 1.496 3.317 4.726 -0.0765 -0.8100 0.0082 + 3454TIP3 H226510 1.612 3.221 4.742 0.6025 0.1844 1.1946 + 3455TIP3 OH226511 1.716 5.946 5.788 0.3042 0.0494 -0.6221 + 3455TIP3 H126512 1.657 5.976 5.858 0.2673 -0.7761 -0.2879 + 3455TIP3 H226513 1.745 5.859 5.817 3.0833 1.1054 0.0919 + 3456TIP3 OH226514 1.709 2.906 6.342 0.4703 -0.5535 -0.3401 + 3456TIP3 H126515 1.636 2.965 6.364 -0.1090 -0.3858 -2.5365 + 3456TIP3 H226516 1.689 2.825 6.389 0.3488 0.3737 1.3024 + 3457TIP3 OH226517 2.929 2.082 5.877 0.5475 -0.0510 0.3637 + 3457TIP3 H126518 2.841 2.120 5.889 0.5510 -0.4318 1.7425 + 3457TIP3 H226519 2.963 2.126 5.799 -0.0465 1.6940 1.0211 + 3458TIP3 OH226520 0.363 0.855 0.196 -0.0317 -0.0586 -0.5007 + 3458TIP3 H126521 0.310 0.884 0.122 0.3633 0.1755 -0.6946 + 3458TIP3 H226522 0.418 0.930 0.217 -0.3962 0.0093 0.2709 + 3459TIP3 OH226523 2.833 1.951 0.145 -0.0282 -0.2860 -0.1715 + 3459TIP3 H126524 2.906 1.891 0.131 0.3705 -0.0801 0.9255 + 3459TIP3 H226525 2.766 1.898 0.188 0.3522 0.0626 0.8639 + 3460TIP3 OH226526 4.171 2.048 0.568 -0.3373 0.2050 0.1776 + 3460TIP3 H126527 4.186 1.955 0.585 -1.7838 -0.0796 0.0648 + 3460TIP3 H226528 4.258 2.086 0.559 0.2916 -1.0225 0.8510 + 3461TIP3 OH226529 3.605 2.989 6.290 0.7976 0.2103 0.6175 + 3461TIP3 H126530 3.579 3.075 6.257 0.2925 0.2582 1.1100 + 3461TIP3 H226531 3.633 2.941 6.213 -3.2759 -0.7588 -0.5295 + 3462TIP3 OH226532 6.715 6.355 5.345 0.2120 0.4113 -0.0465 + 3462TIP3 H126533 6.752 6.350 5.433 -1.4169 -1.1044 0.6193 + 3462TIP3 H226534 6.789 6.342 5.286 1.2248 0.7822 1.1121 + 3463TIP3 OH226535 6.786 5.609 4.770 0.4388 -0.6647 -0.0623 + 3463TIP3 H126536 6.723 5.628 4.700 -1.8665 -0.8666 1.8074 + 3463TIP3 H226537 6.796 5.514 4.767 -0.0187 -0.7255 0.1171 + 3464TIP3 OH226538 0.234 3.597 5.866 0.0289 0.5420 -0.6927 + 3464TIP3 H126539 0.218 3.684 5.827 -0.8120 0.7613 0.1134 + 3464TIP3 H226540 0.177 3.538 5.816 0.0551 0.5783 -0.7658 + 3465TIP3 OH226541 0.642 1.286 0.255 0.1724 0.2324 0.2001 + 3465TIP3 H126542 0.554 1.303 0.221 0.3184 1.1343 0.2457 + 3465TIP3 H226543 0.641 1.327 0.342 0.0278 -1.4271 1.0107 + 3466TIP3 OH226544 1.950 2.877 1.259 0.6726 0.2637 -0.1505 + 3466TIP3 H126545 1.903 2.956 1.287 0.7562 0.3013 -0.1165 + 3466TIP3 H226546 1.911 2.806 1.310 -0.8233 -0.0529 -1.6183 + 3467TIP3 OH226547 3.411 4.629 5.512 -0.8183 0.5768 0.5490 + 3467TIP3 H126548 3.328 4.589 5.535 -1.0163 0.3040 -0.5858 + 3467TIP3 H226549 3.437 4.585 5.431 0.3613 0.7543 0.8129 + 3468TIP3 OH226550 6.903 5.962 6.180 -0.0609 0.3547 -0.0502 + 3468TIP3 H126551 6.915 5.871 6.207 0.4128 0.2651 -0.5372 + 3468TIP3 H226552 6.817 5.964 6.138 -0.2361 0.2160 0.2958 + 3469TIP3 OH226553 2.465 3.512 5.723 0.2978 -0.0832 0.3455 + 3469TIP3 H126554 2.535 3.448 5.709 0.9168 0.2764 1.5689 + 3469TIP3 H226555 2.384 3.460 5.720 0.7245 -0.7686 0.3791 + 3470TIP3 OH226556 3.273 6.877 1.096 -0.1443 -0.2491 -0.4870 + 3470TIP3 H126557 3.199 6.819 1.078 -1.7819 1.3711 0.6645 + 3470TIP3 H226558 3.323 6.833 1.164 -1.3377 -0.3498 0.3479 + 3471TIP3 OH226559 5.696 6.251 4.402 0.1977 0.0216 0.4332 + 3471TIP3 H126560 5.639 6.312 4.354 -0.7389 -0.6239 0.6948 + 3471TIP3 H226561 5.660 6.164 4.383 1.2862 -0.4359 0.3682 + 3472TIP3 OH226562 4.659 3.095 5.729 0.1532 -0.0280 0.1257 + 3472TIP3 H126563 4.578 3.058 5.765 0.0045 0.2115 0.0387 + 3472TIP3 H226564 4.632 3.179 5.691 0.5575 0.3594 0.6755 + 3473TIP3 OH226565 0.945 0.721 0.153 -0.4407 0.4364 0.1471 + 3473TIP3 H126566 1.020 0.776 0.177 -0.4773 0.0574 1.2088 + 3473TIP3 H226567 0.870 0.780 0.157 -0.3614 0.5254 0.3930 + 3474TIP3 OH226568 5.853 6.302 6.228 -0.6888 0.3994 -0.1135 + 3474TIP3 H126569 5.815 6.276 6.312 0.2777 0.3875 0.3315 + 3474TIP3 H226570 5.824 6.392 6.214 -0.5255 0.5352 0.4253 + 3475TIP3 OH226571 5.098 6.002 0.090 0.0183 0.4898 -0.5552 + 3475TIP3 H126572 5.065 5.938 0.152 0.3979 -1.4070 -2.2118 + 3475TIP3 H226573 5.101 6.084 0.139 -2.2587 -0.3246 1.0966 + 3476TIP3 OH226574 4.747 4.071 1.515 -0.2700 0.0041 -0.3124 + 3476TIP3 H126575 4.730 4.159 1.481 -1.0005 -0.4494 -1.1920 + 3476TIP3 H226576 4.668 4.022 1.491 0.0155 -0.8173 0.4135 + 3477TIP3 OH226577 3.986 6.672 0.052 0.1417 -0.2592 -0.0143 + 3477TIP3 H126578 4.025 6.739 0.109 0.6194 -0.6670 0.1454 + 3477TIP3 H226579 4.023 6.590 0.084 -0.1558 -0.5632 -0.4508 + 3478TIP3 OH226580 1.253 4.469 5.514 -0.0206 0.0760 -0.6539 + 3478TIP3 H126581 1.311 4.393 5.512 -0.0453 0.0497 -0.4048 + 3478TIP3 H226582 1.291 4.526 5.580 -0.4507 -0.0813 -0.2677 + 3479TIP3 OH226583 5.354 6.866 1.605 -0.0044 0.0570 0.7063 + 3479TIP3 H126584 5.342 6.868 1.700 1.0980 1.9537 0.8348 + 3479TIP3 H226585 5.446 6.888 1.592 -0.6147 1.8504 -0.8720 + 3480TIP3 OH226586 4.667 4.457 5.854 -0.3762 -0.0560 0.3733 + 3480TIP3 H126587 4.727 4.532 5.860 0.1952 -0.5037 0.3708 + 3480TIP3 H226588 4.674 4.429 5.763 0.2548 -0.7857 0.6352 + 3481TIP3 OH226589 5.704 1.217 0.114 0.1680 0.7225 -0.1314 + 3481TIP3 H126590 5.736 1.194 0.202 -0.1259 1.2447 0.1187 + 3481TIP3 H226591 5.626 1.270 0.131 -1.2022 -1.0228 -0.7140 + 3482TIP3 OH226592 2.109 0.315 6.130 0.3389 -0.0255 -0.4872 + 3482TIP3 H126593 2.045 0.341 6.064 0.0829 0.0276 -0.2173 + 3482TIP3 H226594 2.176 0.383 6.126 0.4572 -0.1650 -0.8788 + 3483TIP3 OH226595 5.045 4.486 0.873 0.8157 -0.6376 -0.1791 + 3483TIP3 H126596 4.999 4.430 0.935 1.6669 -0.9641 0.1726 + 3483TIP3 H226597 5.018 4.575 0.896 -1.1262 -0.8986 -1.2162 + 3484TIP3 OH226598 2.118 1.946 4.951 0.0514 0.7333 0.1394 + 3484TIP3 H126599 2.075 1.881 4.895 2.9860 -1.0486 -0.2146 + 3484TIP3 H226600 2.138 2.019 4.891 -0.3315 0.5682 -0.1978 + 3485TIP3 OH226601 4.141 4.965 4.579 -0.3935 0.3213 -0.5588 + 3485TIP3 H126602 4.231 4.987 4.555 -0.5597 1.3363 -0.2761 + 3485TIP3 H226603 4.126 4.880 4.537 0.9211 -0.2035 -0.0335 + 3486TIP3 OH226604 5.830 3.686 6.021 0.1094 0.3752 -0.1712 + 3486TIP3 H126605 5.798 3.774 6.042 2.4594 1.2820 -0.1723 + 3486TIP3 H226606 5.897 3.700 5.955 1.1512 -1.3316 0.4801 + 3487TIP3 OH226607 2.632 2.275 5.233 -0.1796 -0.2155 -0.1259 + 3487TIP3 H126608 2.698 2.311 5.292 0.8160 -1.0544 -0.6940 + 3487TIP3 H226609 2.646 2.321 5.150 -0.6719 -0.0189 -0.1063 + 3488TIP3 OH226610 3.997 3.657 5.996 -0.0552 0.3272 -0.2445 + 3488TIP3 H126611 3.927 3.690 6.052 -0.1991 0.0283 -0.2510 + 3488TIP3 H226612 3.953 3.602 5.932 0.4047 -1.7895 1.1646 + 3489TIP3 OH226613 2.424 5.566 0.974 -0.4828 0.9059 -0.4772 + 3489TIP3 H126614 2.390 5.486 1.012 0.6757 0.0647 -1.1503 + 3489TIP3 H226615 2.519 5.557 0.979 -0.2480 3.2108 1.4370 + 3490TIP3 OH226616 3.765 0.260 6.302 -0.0419 0.0871 -0.2439 + 3490TIP3 H126617 3.770 0.164 6.301 -0.6192 0.0527 -1.4099 + 3490TIP3 H226618 3.735 0.283 6.214 0.1253 1.3446 0.0163 + 3491TIP3 OH226619 1.638 3.427 5.967 0.2869 -0.3402 -0.1360 + 3491TIP3 H126620 1.671 3.337 5.971 0.8007 -0.3112 -2.4598 + 3491TIP3 H226621 1.656 3.456 5.877 -2.2924 1.1528 -0.2901 + 3492TIP3 OH226622 2.338 1.206 4.825 0.0480 0.4705 -0.0813 + 3492TIP3 H126623 2.315 1.195 4.732 1.3210 -1.6411 -0.1920 + 3492TIP3 H226624 2.356 1.300 4.833 -2.3068 1.1430 -1.3836 + 3493TIP3 OH226625 3.727 6.245 5.953 -0.0055 -0.5985 0.2965 + 3493TIP3 H126626 3.772 6.235 5.869 3.3269 1.9303 1.5152 + 3493TIP3 H226627 3.720 6.156 5.987 2.2465 -1.3769 -1.0159 + 3494TIP3 OH226628 1.723 2.654 0.857 -0.1926 0.4072 -0.3495 + 3494TIP3 H126629 1.684 2.601 0.927 -1.6510 3.0730 0.9771 + 3494TIP3 H226630 1.716 2.598 0.780 -2.6620 -0.9843 0.7449 + 3495TIP3 OH226631 2.865 1.006 5.604 0.4912 -0.2950 -0.5812 + 3495TIP3 H126632 2.885 0.915 5.629 0.6039 0.6173 3.3042 + 3495TIP3 H226633 2.791 1.030 5.660 -0.0130 1.8151 -2.0502 + 3496TIP3 OH226634 1.365 4.821 1.543 -0.2066 -0.0701 -0.1015 + 3496TIP3 H126635 1.415 4.810 1.624 -0.4733 4.1567 0.8987 + 3496TIP3 H226636 1.431 4.826 1.474 0.3862 0.3325 0.4818 + 3497TIP3 OH226637 5.611 3.771 1.199 -0.5336 -0.5043 -0.1785 + 3497TIP3 H126638 5.599 3.702 1.134 3.1524 -1.5725 0.0385 + 3497TIP3 H226639 5.680 3.827 1.163 -0.6920 0.7815 1.3991 + 3498TIP3 OH226640 4.046 4.906 5.407 0.3553 -0.2194 -0.1119 + 3498TIP3 H126641 4.124 4.861 5.373 -1.2235 -2.8070 -0.5633 + 3498TIP3 H226642 4.011 4.953 5.332 2.3487 2.4994 0.4972 + 3499TIP3 OH226643 4.497 4.961 6.017 -0.6962 -0.0682 -0.7813 + 3499TIP3 H126644 4.528 4.887 6.069 -0.7853 1.6821 1.9803 + 3499TIP3 H226645 4.409 4.979 6.050 -0.9919 0.8043 -1.9638 + 3500TIP3 OH226646 2.271 4.329 6.213 0.8735 0.2213 -0.4161 + 3500TIP3 H126647 2.308 4.283 6.138 0.7366 -0.9049 0.1891 + 3500TIP3 H226648 2.346 4.349 6.269 0.7992 -0.3260 -0.1173 + 3501TIP3 OH226649 1.762 2.463 5.356 0.2043 0.8195 -0.6519 + 3501TIP3 H126650 1.732 2.372 5.359 0.7247 0.6715 0.5191 + 3501TIP3 H226651 1.816 2.467 5.277 -0.2050 0.2339 -0.9683 + 3502TIP3 OH226652 5.704 3.363 0.079 -0.9111 -0.2331 -0.2206 + 3502TIP3 H126653 5.678 3.394 6.404 -0.4300 0.9624 0.0425 + 3502TIP3 H226654 5.795 3.335 0.068 -0.6289 0.5562 0.0362 + 3503TIP3 OH226655 4.895 2.829 0.855 0.0584 0.0949 0.2518 + 3503TIP3 H126656 4.888 2.857 0.764 -0.6185 2.1451 0.8686 + 3503TIP3 H226657 4.845 2.895 0.904 -0.8411 -1.7675 1.9695 + 3504TIP3 OH226658 2.037 3.154 5.160 0.2654 -0.2021 0.4527 + 3504TIP3 H126659 2.129 3.163 5.134 0.2194 -2.1067 -0.5566 + 3504TIP3 H226660 1.992 3.134 5.079 -0.7755 -0.9612 1.2037 + 3505TIP3 OH226661 3.162 6.096 0.150 0.1622 -0.0181 -0.1955 + 3505TIP3 H126662 3.098 6.134 0.210 -0.2400 -1.1670 0.1234 + 3505TIP3 H226663 3.241 6.148 0.164 0.3485 -0.7651 1.9842 + 3506TIP3 OH226664 4.007 1.995 0.106 0.4809 0.2758 0.4886 + 3506TIP3 H126665 4.020 1.918 0.051 -0.4857 0.7950 -0.5004 + 3506TIP3 H226666 3.967 2.059 0.048 1.1984 1.5090 1.3168 + 3507TIP3 OH226667 0.307 2.888 6.157 0.2793 0.3333 0.2728 + 3507TIP3 H126668 0.343 2.936 6.083 -1.1079 1.5798 0.3822 + 3507TIP3 H226669 0.385 2.858 6.205 1.1870 0.2916 -1.1490 + 3508TIP3 OH226670 4.032 2.872 1.928 0.5420 0.1942 -0.0053 + 3508TIP3 H126671 4.053 2.944 1.869 0.8021 0.2681 0.1739 + 3508TIP3 H226672 3.943 2.891 1.958 1.6013 2.0299 2.2797 + 3509TIP3 OH226673 3.899 5.766 5.750 -0.3955 0.7452 -0.2385 + 3509TIP3 H126674 3.853 5.714 5.684 0.4292 0.4716 -0.6137 + 3509TIP3 H226675 3.832 5.827 5.783 -0.8576 0.8181 -1.2510 + 3510TIP3 OH226676 6.655 2.554 5.602 -0.1446 0.2979 -0.1767 + 3510TIP3 H126677 6.620 2.639 5.629 -0.7784 1.0722 -3.0826 + 3510TIP3 H226678 6.645 2.554 5.507 -1.8164 -3.7627 -0.1758 + 3511TIP3 OH226679 6.376 5.258 0.553 0.2882 -0.4478 -0.0533 + 3511TIP3 H126680 6.299 5.252 0.497 -0.8891 2.1372 1.1352 + 3511TIP3 H226681 6.420 5.174 0.542 -1.7391 -1.3509 -2.1184 + 3512TIP3 OH226682 2.953 4.070 6.154 0.6625 0.3194 -0.2203 + 3512TIP3 H126683 3.002 4.067 6.237 3.1686 -0.9586 -1.6321 + 3512TIP3 H226684 2.900 3.990 6.154 3.2559 -1.5258 -1.2166 + 3513TIP3 OH226685 5.458 3.111 0.310 -0.3099 -0.2306 0.6806 + 3513TIP3 H126686 5.419 3.095 0.396 2.0460 -1.8382 1.5347 + 3513TIP3 H226687 5.538 3.059 0.310 -0.3609 -0.4873 -2.6177 + 3514TIP3 OH226688 0.207 0.780 0.430 -0.6807 -0.1093 0.0710 + 3514TIP3 H126689 0.235 0.738 0.512 0.7385 -0.2186 -0.4366 + 3514TIP3 H226690 0.288 0.795 0.382 -1.4166 0.7118 -0.9702 + 3515TIP3 OH226691 6.316 5.682 5.103 0.6353 0.0218 0.7786 + 3515TIP3 H126692 6.223 5.698 5.085 0.7210 0.4005 0.6727 + 3515TIP3 H226693 6.336 5.603 5.052 0.5734 0.4036 0.1429 + 3516TIP3 OH226694 6.759 5.280 5.826 -0.4021 -0.5105 0.0710 + 3516TIP3 H126695 6.796 5.368 5.830 -1.1515 -0.2265 1.3796 + 3516TIP3 H226696 6.836 5.222 5.822 0.2013 0.1093 1.7241 + 3517TIP3 OH226697 6.818 1.580 0.046 0.0616 0.2226 0.3947 + 3517TIP3 H126698 6.732 1.615 0.023 -0.1607 -0.0144 0.8507 + 3517TIP3 H226699 6.811 1.486 0.028 0.8871 0.4917 -1.5173 + 3518TIP3 OH226700 2.335 6.286 0.573 0.2786 0.1014 -0.2015 + 3518TIP3 H126701 2.373 6.256 0.656 0.8942 -1.6214 -1.0510 + 3518TIP3 H226702 2.250 6.323 0.597 0.4188 -0.4136 1.1887 + 3519TIP3 OH226703 5.251 3.844 4.553 0.2194 -0.6709 -0.3912 + 3519TIP3 H126704 5.257 3.939 4.552 1.5867 -0.7344 -1.8797 + 3519TIP3 H226705 5.175 3.824 4.498 0.2057 -0.4541 -0.4503 + 3520TIP3 OH226706 1.958 6.649 0.213 -0.1454 -0.5810 -0.3307 + 3520TIP3 H126707 1.902 6.677 0.286 1.2684 2.2105 -0.1697 + 3520TIP3 H226708 1.953 6.554 0.214 -0.7293 -0.6508 3.0138 + 3521TIP3 OH226709 4.045 6.148 6.400 -0.5310 0.3458 0.2304 + 3521TIP3 H126710 4.057 6.070 0.042 2.5480 -0.0797 -0.8942 + 3521TIP3 H226711 4.023 6.217 0.050 -0.6801 -0.8636 1.5615 + 3522TIP3 OH226712 0.808 1.618 5.776 -0.9068 -0.5236 -0.7728 + 3522TIP3 H126713 0.760 1.553 5.724 1.0881 -2.2664 -0.5566 + 3522TIP3 H226714 0.842 1.569 5.851 -0.2367 1.0313 -0.0093 + 3523TIP3 OH226715 6.085 3.922 5.551 -0.3053 0.2800 0.4411 + 3523TIP3 H126716 6.092 3.845 5.495 1.7622 1.3726 -0.8990 + 3523TIP3 H226717 5.993 3.948 5.543 -0.8281 -1.4947 0.2121 + 3524TIP3 OH226718 5.229 0.935 4.684 0.0418 0.1082 -0.3620 + 3524TIP3 H126719 5.275 0.876 4.744 0.4326 -2.6044 -3.0362 + 3524TIP3 H226720 5.139 0.901 4.682 0.1098 -0.0565 -1.4479 + 3525TIP3 OH226721 0.442 3.691 0.337 -0.0240 -0.2314 0.5651 + 3525TIP3 H126722 0.524 3.720 0.298 0.7317 -2.2640 0.5456 + 3525TIP3 H226723 0.374 3.726 0.279 0.7682 1.5943 0.6637 + 3526TIP3 OH226724 5.196 6.375 1.218 0.0516 0.3480 -0.1231 + 3526TIP3 H126725 5.275 6.320 1.223 0.9904 1.7252 1.2707 + 3526TIP3 H226726 5.124 6.316 1.241 0.8800 -0.5629 0.2323 + 3527TIP3 OH226727 4.262 2.840 0.144 -1.2375 0.0341 0.0445 + 3527TIP3 H126728 4.318 2.777 0.190 -0.5267 0.2877 -0.4592 + 3527TIP3 H226729 4.262 2.917 0.201 -1.1297 0.0146 0.0711 + 3528TIP3 OH226730 1.163 6.203 6.374 0.2990 -0.2466 0.2808 + 3528TIP3 H126731 1.227 6.159 0.018 0.6341 0.8212 0.7761 + 3528TIP3 H226732 1.123 6.133 6.323 2.4993 -0.8689 -0.7148 + 3529TIP3 OH226733 5.166 2.787 0.893 0.2466 -0.4905 0.2254 + 3529TIP3 H126734 5.081 2.830 0.902 1.3677 1.8193 0.4883 + 3529TIP3 H226735 5.209 2.802 0.978 1.1953 -0.9921 -0.1525 + 3530TIP3 OH226736 6.403 2.389 0.370 -0.1216 -0.4192 -0.8746 + 3530TIP3 H126737 6.363 2.377 0.456 1.5533 -0.4624 -0.0557 + 3530TIP3 H226738 6.480 2.332 0.372 0.0827 -0.2313 -2.3225 + 3531TIP3 OH226739 3.553 3.801 5.962 0.3355 -0.1847 0.2163 + 3531TIP3 H126740 3.510 3.886 5.973 -1.6056 -0.9135 -1.0730 + 3531TIP3 H226741 3.484 3.744 5.928 1.9121 -1.9420 -0.2169 + 3532TIP3 OH226742 0.130 1.577 5.499 0.2161 -0.1409 0.3092 + 3532TIP3 H126743 0.144 1.482 5.503 0.3102 -0.0939 1.7727 + 3532TIP3 H226744 0.122 1.596 5.406 2.2315 -1.2908 -0.1617 + 3533TIP3 OH226745 2.029 0.698 0.688 0.2239 -0.2113 -0.2050 + 3533TIP3 H126746 2.048 0.701 0.781 2.8026 0.2506 -0.6601 + 3533TIP3 H226747 1.968 0.625 0.677 0.7297 -0.9569 1.6966 + 3534TIP3 OH226748 4.355 0.113 0.106 -0.1914 -0.4005 0.1884 + 3534TIP3 H126749 4.386 0.143 0.020 2.4703 -0.4776 1.0215 + 3534TIP3 H226750 4.367 0.188 0.163 -1.1218 -0.6162 0.6812 + 3535TIP3 OH226751 1.205 4.013 5.033 1.0798 0.1323 0.3290 + 3535TIP3 H126752 1.198 3.918 5.021 -1.2501 -0.0110 1.9633 + 3535TIP3 H226753 1.199 4.049 4.945 1.2363 -1.2123 -0.2549 + 3536TIP3 OH226754 6.684 2.802 0.457 -0.2689 -0.3587 -0.2419 + 3536TIP3 H126755 6.771 2.820 0.494 -0.3385 -0.1493 -0.1822 + 3536TIP3 H226756 6.623 2.828 0.525 -0.4592 1.4898 -1.0807 + 3537TIP3 OH226757 4.420 3.549 5.849 -0.1177 -0.1513 -0.5543 + 3537TIP3 H126758 4.464 3.590 5.924 0.3243 -0.2087 -0.7778 + 3537TIP3 H226759 4.364 3.619 5.814 -0.4268 -0.1611 -0.0998 + 3538TIP3 OH226760 5.317 6.292 0.878 -0.6142 0.5497 -0.0276 + 3538TIP3 H126761 5.344 6.205 0.907 2.6788 0.9423 -1.4851 + 3538TIP3 H226762 5.322 6.347 0.956 -2.0411 -0.3439 0.7470 + 3539TIP3 OH226763 2.136 4.108 5.992 -0.0356 -0.1316 0.0504 + 3539TIP3 H126764 2.186 4.027 6.007 0.2441 -0.0122 -0.2325 + 3539TIP3 H226765 2.187 4.156 5.927 -0.5045 0.0070 -0.2157 + 3540TIP3 OH226766 3.548 1.755 0.234 -0.0577 -0.3357 0.3129 + 3540TIP3 H126767 3.464 1.795 0.209 -0.6211 -1.4333 0.3709 + 3540TIP3 H226768 3.549 1.761 0.329 0.0668 -0.0755 0.2973 + 3541TIP3 OH226769 2.830 6.234 0.028 -0.4437 -0.3980 0.5340 + 3541TIP3 H126770 2.920 6.264 0.033 -0.6115 -0.1238 2.4612 + 3541TIP3 H226771 2.787 6.270 0.105 -2.5430 0.5057 -0.9321 + 3542TIP3 OH226772 3.369 5.748 0.348 0.1724 -0.8155 -0.8326 + 3542TIP3 H126773 3.360 5.839 0.379 -0.7214 -0.6726 -1.4906 + 3542TIP3 H226774 3.420 5.705 0.417 -2.3530 -0.7033 1.2483 + 3543TIP3 OH226775 4.491 5.949 6.348 0.3556 -0.6253 0.2577 + 3543TIP3 H126776 4.527 5.907 6.270 0.6271 0.6315 -0.3309 + 3543TIP3 H226777 4.401 5.970 6.323 0.5332 0.0490 0.1528 + 3544TIP3 OH226778 4.520 6.801 0.095 -0.3872 0.5375 -0.3855 + 3544TIP3 H126779 4.487 6.773 0.010 0.1623 -0.1817 -0.3734 + 3544TIP3 H226780 4.450 6.856 0.131 -0.7370 0.6270 -1.1800 + 3545TIP3 OH226781 2.376 2.162 1.176 -0.4412 0.0509 0.2595 + 3545TIP3 H126782 2.462 2.202 1.162 -0.1314 -0.7186 -0.0374 + 3545TIP3 H226783 2.352 2.189 1.265 0.2651 -0.0289 0.4794 + 3546TIP3 OH226784 5.382 0.997 1.458 -0.9080 -0.0567 -0.1988 + 3546TIP3 H126785 5.466 1.015 1.498 -1.7990 3.6113 0.3641 + 3546TIP3 H226786 5.400 0.928 1.394 2.0610 -0.7506 1.2408 + 3547TIP3 OH226787 2.320 4.956 5.035 -0.1246 0.0269 0.2273 + 3547TIP3 H126788 2.369 4.897 4.978 -1.8339 0.1124 -1.4382 + 3547TIP3 H226789 2.270 5.011 4.976 -0.4413 1.5299 1.8020 + 3548TIP3 OH226790 5.638 0.891 0.108 0.0388 -0.1722 -0.0799 + 3548TIP3 H126791 5.675 0.836 0.177 0.0875 -0.2100 -0.1349 + 3548TIP3 H226792 5.599 0.965 0.153 -2.4806 -1.5822 0.2271 + 3549TIP3 OH226793 5.457 1.418 5.405 -0.3082 -0.1272 0.6710 + 3549TIP3 H126794 5.449 1.323 5.408 -0.4955 -0.0873 1.4906 + 3549TIP3 H226795 5.512 1.434 5.328 2.1852 -1.0721 2.1234 + 3550TIP3 OH226796 0.579 3.669 5.759 0.3358 -0.5105 0.5491 + 3550TIP3 H126797 0.496 3.717 5.763 0.2308 -0.4749 -1.2659 + 3550TIP3 H226798 0.642 3.733 5.727 1.0142 -0.6354 1.5935 + 3551TIP3 OH226799 2.100 3.172 0.086 -0.1840 -0.6320 -0.0939 + 3551TIP3 H126800 2.188 3.179 0.050 -0.2015 -3.8915 -1.0777 + 3551TIP3 H226801 2.043 3.205 0.016 0.1717 1.1184 0.3978 + 3552TIP3 OH226802 2.766 5.690 4.416 -0.8409 -0.3316 0.2323 + 3552TIP3 H126803 2.749 5.683 4.322 1.4955 -0.8168 -0.2104 + 3552TIP3 H226804 2.747 5.603 4.451 -1.4487 -0.2236 0.1869 + 3553TIP3 OH226805 5.773 3.781 4.980 -0.3074 0.2167 0.5245 + 3553TIP3 H126806 5.704 3.841 5.009 -2.3993 -2.1269 0.7535 + 3553TIP3 H226807 5.736 3.737 4.904 1.0654 -0.9437 0.4918 + 3554TIP3 OH226808 4.980 4.714 0.687 0.5533 -0.0070 -0.0357 + 3554TIP3 H126809 4.899 4.667 0.665 -0.5265 1.7217 0.0830 + 3554TIP3 H226810 4.981 4.714 0.783 0.3369 0.5503 -0.0323 + 3555TIP3 OH226811 4.114 1.087 0.082 -0.4586 -0.1927 0.6078 + 3555TIP3 H126812 4.109 1.014 0.020 -1.3227 -1.7831 2.4471 + 3555TIP3 H226813 4.022 1.105 0.105 -0.1357 -0.3372 2.1474 + 3556TIP3 OH226814 2.211 6.289 6.322 -0.3912 0.6534 -0.0965 + 3556TIP3 H126815 2.129 6.261 6.282 -0.3363 0.4444 -0.0631 + 3556TIP3 H226816 2.198 6.382 6.340 -0.9523 0.4310 0.7110 + 3557TIP3 OH226817 2.770 6.077 5.075 0.0267 -0.2646 0.0021 + 3557TIP3 H126818 2.860 6.104 5.093 -0.2700 -0.1802 1.5428 + 3557TIP3 H226819 2.736 6.145 5.017 0.1597 1.2235 1.5607 + 3558TIP3 OH226820 0.761 3.464 6.316 0.2611 0.7502 -0.8974 + 3558TIP3 H126821 0.710 3.540 6.344 1.7629 1.5104 -0.1482 + 3558TIP3 H226822 0.846 3.475 6.357 0.1504 -2.0047 0.2710 + 3559TIP3 OH226823 0.491 5.953 5.317 0.0914 -0.4554 -0.1773 + 3559TIP3 H126824 0.586 5.967 5.317 0.1311 -0.5276 1.3836 + 3559TIP3 H226825 0.461 5.991 5.400 -0.9324 -2.3503 0.3884 + 3560TIP3 OH226826 1.445 4.795 0.152 -0.3511 0.1485 0.1297 + 3560TIP3 H126827 1.432 4.783 0.246 -1.0964 1.2220 0.1739 + 3560TIP3 H226828 1.540 4.805 0.142 -0.2303 -0.3256 0.7068 + 3561TIP3 OH226829 1.996 1.922 5.869 -0.7620 0.2155 0.0275 + 3561TIP3 H126830 1.975 1.892 5.780 -3.0694 -1.1332 0.9301 + 3561TIP3 H226831 2.092 1.918 5.873 -0.5868 0.2217 -2.3428 + 3562TIP3 OH226832 4.489 6.386 5.706 0.6569 0.3359 0.0000 + 3562TIP3 H126833 4.493 6.299 5.667 0.3131 0.8566 -1.2193 + 3562TIP3 H226834 4.517 6.373 5.797 0.5682 -1.0430 -0.1629 + 3563TIP3 OH226835 4.755 2.005 5.179 -0.0836 0.1348 -0.1070 + 3563TIP3 H126836 4.734 2.039 5.092 1.3377 0.0264 -0.5223 + 3563TIP3 H226837 4.737 1.911 5.173 2.4041 -0.3731 -1.1648 + 3564TIP3 OH226838 5.303 3.829 5.892 0.6401 0.5724 1.0732 + 3564TIP3 H126839 5.334 3.779 5.816 2.9674 0.4446 2.0169 + 3564TIP3 H226840 5.316 3.920 5.868 -1.6926 0.7197 0.1356 + 3565TIP3 OH226841 4.224 5.022 6.098 -0.3151 0.0967 -0.1389 + 3565TIP3 H126842 4.200 4.938 6.058 -0.7732 -0.3573 1.0195 + 3565TIP3 H226843 4.140 5.068 6.107 -0.1317 0.4575 -0.2977 + 3566TIP3 OH226844 6.593 3.314 5.051 0.6914 0.0173 -0.2610 + 3566TIP3 H126845 6.678 3.328 5.092 1.4701 -1.1053 -1.3997 + 3566TIP3 H226846 6.609 3.330 4.958 -0.6035 0.8101 -0.3725 + 3567TIP3 OH226847 5.229 3.666 1.419 0.4808 0.2618 -0.0971 + 3567TIP3 H126848 5.257 3.735 1.480 1.4511 -0.6067 0.4870 + 3567TIP3 H226849 5.288 3.593 1.438 -1.1984 -1.1165 0.0403 + 3568TIP3 OH226850 0.033 1.131 6.086 0.2590 -0.2959 -0.9865 + 3568TIP3 H126851 0.075 1.103 6.004 -0.1519 -1.3715 -0.8564 + 3568TIP3 H226852 0.104 1.129 6.151 0.3475 -0.5646 -1.0879 + 3569TIP3 OH226853 2.595 4.912 1.106 -0.9933 0.3293 -0.2276 + 3569TIP3 H126854 2.658 4.851 1.067 -0.8584 -2.0392 3.2780 + 3569TIP3 H226855 2.644 4.994 1.116 0.9457 -0.8528 0.5624 + 3570TIP3 OH226856 6.354 5.469 0.374 0.0903 0.1238 0.1194 + 3570TIP3 H126857 6.280 5.530 0.378 1.0590 1.4219 -1.0023 + 3570TIP3 H226858 6.362 5.436 0.463 -1.8549 -0.0892 0.2644 + 3571TIP3 OH226859 0.879 6.704 0.867 0.2239 -0.0260 -0.1175 + 3571TIP3 H126860 0.936 6.690 0.943 0.0778 -0.0692 -0.0156 + 3571TIP3 H226861 0.794 6.669 0.894 0.1970 -0.1309 -0.3370 + 3572TIP3 OH226862 1.168 4.837 6.246 0.1118 0.6317 0.9579 + 3572TIP3 H126863 1.228 4.891 6.193 -1.2007 0.5833 -0.6685 + 3572TIP3 H226864 1.221 4.763 6.274 0.4275 -0.4619 -2.1276 + 3573TIP3 OH226865 4.216 1.209 4.811 0.3204 0.1652 -0.2729 + 3573TIP3 H126866 4.296 1.261 4.817 0.3737 0.2724 -1.5664 + 3573TIP3 H226867 4.237 1.141 4.747 -0.5181 -0.0015 -0.3760 + 3574TIP3 OH226868 4.953 0.925 4.661 -0.3917 0.8846 0.0598 + 3574TIP3 H126869 4.874 0.874 4.680 0.5448 -0.3539 0.8733 + 3574TIP3 H226870 4.937 0.963 4.575 -0.0701 -3.1818 -2.0801 + 3575TIP3 OH226871 5.611 4.441 5.389 -0.1551 -0.5452 0.5541 + 3575TIP3 H126872 5.686 4.390 5.356 1.0854 1.4404 0.1135 + 3575TIP3 H226873 5.536 4.406 5.340 0.4027 -2.6982 1.1170 + 3576TIP3 OH226874 5.219 1.473 4.630 -0.5904 0.1044 0.1278 + 3576TIP3 H126875 5.302 1.511 4.659 -0.6959 0.7529 -0.3784 + 3576TIP3 H226876 5.218 1.385 4.667 -0.3555 0.6096 1.3843 + 3577TIP3 OH226877 6.400 6.464 0.581 -0.3915 -0.4463 0.0751 + 3577TIP3 H126878 6.442 6.498 0.502 -1.4987 -1.0223 -0.7944 + 3577TIP3 H226879 6.412 6.533 0.645 -0.0652 0.3392 -0.7999 + 3578TIP3 OH226880 5.059 0.117 5.261 -0.3233 0.0330 0.1547 + 3578TIP3 H126881 5.130 0.132 5.198 -0.1005 2.7636 0.9566 + 3578TIP3 H226882 4.983 0.161 5.223 -0.5388 0.5302 1.1285 + 3579TIP3 OH226883 6.288 2.313 6.389 0.2630 -0.7892 -0.1883 + 3579TIP3 H126884 6.304 2.226 0.014 1.6840 0.3008 2.0414 + 3579TIP3 H226885 6.200 2.336 0.006 0.1090 -1.2515 -0.2811 + 3580TIP3 OH226886 4.676 2.287 5.647 -0.2613 -0.4905 -0.6951 + 3580TIP3 H126887 4.743 2.231 5.686 -1.2107 -1.0650 0.1393 + 3580TIP3 H226888 4.672 2.259 5.556 1.3038 0.2207 -1.0251 + 3581TIP3 OH226889 1.498 3.762 1.013 -0.1595 0.0351 -0.1828 + 3581TIP3 H126890 1.513 3.706 1.089 1.5004 -0.6868 -0.9921 + 3581TIP3 H226891 1.572 3.823 1.013 -1.4518 1.6670 0.1590 + 3582TIP3 OH226892 3.563 3.458 0.713 -0.2850 -0.3938 0.1491 + 3582TIP3 H126893 3.559 3.543 0.756 0.3080 -0.9154 1.2710 + 3582TIP3 H226894 3.649 3.456 0.671 -1.1144 0.3835 -1.7118 + 3583TIP3 OH226895 3.731 2.949 5.774 -0.0626 0.0230 0.0402 + 3583TIP3 H126896 3.746 3.030 5.724 -1.2846 -0.1140 -0.6106 + 3583TIP3 H226897 3.762 2.879 5.717 0.9363 0.0142 0.5773 + 3584TIP3 OH226898 4.637 3.559 1.913 -0.3006 0.3183 -0.3303 + 3584TIP3 H126899 4.556 3.572 1.963 -0.2179 -1.1739 0.2338 + 3584TIP3 H226900 4.621 3.479 1.862 1.1783 -0.5985 0.5769 + 3585TIP3 OH226901 6.857 2.387 5.142 0.5388 -0.2028 -0.1714 + 3585TIP3 H126902 0.023 2.430 5.168 -0.1190 0.0303 1.6149 + 3585TIP3 H226903 6.878 2.345 5.058 2.5019 -0.2165 0.2772 + 3586TIP3 OH226904 0.074 1.709 0.906 0.1936 0.2968 -0.4324 + 3586TIP3 H126905 0.033 1.632 0.866 -2.0479 1.2160 -0.0271 + 3586TIP3 H226906 0.149 1.673 0.955 -1.3601 -1.7677 0.5795 + 3587TIP3 OH226907 5.215 4.532 5.448 0.0137 0.2582 0.0818 + 3587TIP3 H126908 5.127 4.566 5.427 0.7071 1.8677 -0.4002 + 3587TIP3 H226909 5.267 4.611 5.466 1.1010 -0.7282 1.4530 + 3588TIP3 OH226910 3.598 3.690 0.860 0.0310 -0.3268 0.0876 + 3588TIP3 H126911 3.647 3.745 0.798 1.3975 -0.7246 0.7831 + 3588TIP3 H226912 3.615 3.728 0.945 -1.3385 -0.1621 0.3199 + 3589TIP3 OH226913 2.778 2.616 0.328 -0.5512 0.0296 0.2207 + 3589TIP3 H126914 2.731 2.630 0.245 -0.5939 -1.0563 0.0437 + 3589TIP3 H226915 2.839 2.690 0.334 -0.5079 0.0924 -0.8151 + 3590TIP3 OH226916 2.393 3.114 5.667 0.3902 0.6687 -0.1290 + 3590TIP3 H126917 2.345 3.045 5.622 1.1111 0.8095 -1.1619 + 3590TIP3 H226918 2.428 3.168 5.596 3.3436 -0.2751 0.4759 + 3591TIP3 OH226919 6.798 2.369 0.996 0.1337 -0.1140 0.0810 + 3591TIP3 H126920 6.892 2.354 0.984 -0.4003 -2.7193 -1.5518 + 3591TIP3 H226921 6.783 2.455 0.956 1.3829 -1.0142 -2.5531 + 3592TIP3 OH226922 2.669 3.306 4.706 0.2862 0.7794 0.2387 + 3592TIP3 H126923 2.673 3.269 4.618 0.3919 1.4425 -0.0420 + 3592TIP3 H226924 2.709 3.239 4.762 1.2069 0.8022 -0.3749 + 3593TIP3 OH226925 5.736 4.371 0.388 -0.0307 0.4458 0.0710 + 3593TIP3 H126926 5.794 4.298 0.410 -0.4476 -0.5214 -1.8168 + 3593TIP3 H226927 5.793 4.447 0.383 0.8898 -0.2709 -0.6075 + 3594TIP3 OH226928 6.622 0.583 5.509 -0.2990 0.4245 -0.0676 + 3594TIP3 H126929 6.553 0.536 5.462 -2.0108 0.2328 2.4222 + 3594TIP3 H226930 6.687 0.515 5.529 -0.6476 0.0427 -0.2120 + 3595TIP3 OH226931 3.380 6.295 0.439 0.1473 -0.7560 -0.0504 + 3595TIP3 H126932 3.463 6.293 0.392 -1.0570 0.8716 -2.4577 + 3595TIP3 H226933 3.390 6.364 0.504 0.9953 -1.2717 0.3763 + 3596TIP3 OH226934 0.491 2.315 1.086 0.1896 -0.0094 -0.4523 + 3596TIP3 H126935 0.458 2.292 1.173 -1.6992 -1.2529 -1.4130 + 3596TIP3 H226936 0.498 2.231 1.040 2.1594 0.5171 -1.2116 + 3597TIP3 OH226937 6.045 5.105 5.613 0.1898 0.0816 -0.3276 + 3597TIP3 H126938 6.135 5.106 5.645 0.6636 -3.0154 -1.1887 + 3597TIP3 H226939 5.991 5.121 5.690 1.4202 1.9993 0.1949 + 3598TIP3 OH226940 2.274 2.494 6.230 0.0100 0.0395 0.2382 + 3598TIP3 H126941 2.369 2.493 6.222 0.0453 2.6212 -0.4349 + 3598TIP3 H226942 2.242 2.529 6.147 -1.3318 1.5792 1.3235 + 3599TIP3 OH226943 4.503 4.562 5.259 -0.0286 -0.0023 -0.9468 + 3599TIP3 H126944 4.412 4.544 5.284 0.3259 0.4786 0.8167 + 3599TIP3 H226945 4.513 4.522 5.173 -1.6794 -0.7511 -0.8173 + 3600TIP3 OH226946 0.559 4.421 0.746 -0.3015 -0.1904 -0.3840 + 3600TIP3 H126947 0.563 4.494 0.685 -0.9403 0.1951 0.0254 + 3600TIP3 H226948 0.558 4.462 0.833 2.3546 -0.7575 0.0101 + 3601TIP3 OH226949 2.028 2.646 0.580 0.3572 -0.1332 -0.1296 + 3601TIP3 H126950 2.020 2.596 0.499 -0.1620 -4.9894 2.5200 + 3601TIP3 H226951 1.941 2.683 0.594 0.5687 1.1538 -1.8594 + 3602TIP3 OH226952 0.062 0.583 5.999 0.0332 -0.4698 -0.4044 + 3602TIP3 H126953 0.090 0.596 5.909 2.7908 0.2058 0.4330 + 3602TIP3 H226954 0.134 0.535 6.040 -0.9892 -0.4806 1.5141 + 3603TIP3 OH226955 0.399 6.402 0.682 0.0162 -0.0162 -0.7037 + 3603TIP3 H126956 0.461 6.341 0.721 0.5168 0.2372 -1.0918 + 3603TIP3 H226957 0.360 6.448 0.756 -3.0554 -3.2565 -0.0747 + 3604TIP3 OH226958 0.015 6.411 0.726 -0.6071 -0.2120 -0.8094 + 3604TIP3 H126959 0.073 6.417 0.802 1.4329 0.0892 -2.2961 + 3604TIP3 H226960 6.847 6.379 0.762 0.6169 -1.2168 1.3453 + 3605TIP3 OH226961 2.645 4.148 0.752 0.0588 -0.3637 0.7030 + 3605TIP3 H126962 2.610 4.059 0.757 -0.3230 -0.2624 0.0218 + 3605TIP3 H226963 2.650 4.177 0.844 -1.2291 -0.5580 0.8631 + 3606TIP3 OH226964 5.814 0.237 5.516 0.4537 -0.0250 -0.6771 + 3606TIP3 H126965 5.847 0.160 5.563 1.3009 0.5488 -0.3073 + 3606TIP3 H226966 5.882 0.255 5.451 -1.3066 -1.6123 -3.1070 + 3607TIP3 OH226967 1.053 3.716 5.757 0.9505 0.0682 0.1412 + 3607TIP3 H126968 0.971 3.667 5.760 -0.7962 2.7347 -0.6197 + 3607TIP3 H226969 1.098 3.683 5.679 -1.4644 1.4473 -1.9858 + 3608TIP3 OH226970 6.046 4.327 0.194 -0.1624 -0.2547 -0.2973 + 3608TIP3 H126971 6.075 4.282 0.274 2.8412 -1.8833 -2.1112 + 3608TIP3 H226972 5.965 4.283 0.169 0.1849 -1.4125 0.5511 + 3609TIP3 OH226973 4.776 1.631 0.265 -0.9698 0.0160 0.1489 + 3609TIP3 H126974 4.850 1.572 0.282 -1.8348 -1.2160 -0.1953 + 3609TIP3 H226975 4.816 1.718 0.257 0.3676 -0.5335 0.5320 + 3610TIP3 OH226976 0.140 5.392 0.354 -0.6495 0.3249 -0.7103 + 3610TIP3 H126977 0.145 5.469 0.298 -0.9328 1.1900 0.4146 + 3610TIP3 H226978 0.123 5.320 0.293 -0.2806 1.1166 -1.7968 + 3611TIP3 OH226979 6.870 3.868 0.458 -0.0497 -0.1242 0.0927 + 3611TIP3 H126980 6.907 3.948 0.496 -0.5677 0.2324 -0.1411 + 3611TIP3 H226981 6.845 3.894 0.369 1.1947 -0.9586 -0.5352 + 3612TIP3 OH226982 0.188 5.557 0.727 0.2277 0.3408 -0.2165 + 3612TIP3 H126983 0.131 5.493 0.770 1.8097 -0.6626 0.4812 + 3612TIP3 H226984 0.128 5.620 0.687 -1.5431 -2.6934 -2.8506 + 3613TIP3 OH226985 2.079 3.660 0.608 -0.7706 -0.5477 0.1518 + 3613TIP3 H126986 2.011 3.715 0.647 -1.7001 -0.4375 -1.5316 + 3613TIP3 H226987 2.110 3.710 0.532 -0.0124 -1.3596 -0.0909 + 3614TIP3 OH226988 0.769 4.778 0.294 -0.5600 0.0083 0.2602 + 3614TIP3 H126989 0.711 4.703 0.276 -2.1718 1.1095 0.6027 + 3614TIP3 H226990 0.713 4.854 0.282 1.2198 1.2227 -0.7481 + 3615TIP3 OH226991 6.251 0.191 6.155 -0.4824 -0.3893 0.0389 + 3615TIP3 H126992 6.330 0.242 6.170 -1.2652 0.4098 1.6220 + 3615TIP3 H226993 6.283 0.103 6.135 0.8255 0.2378 -0.7551 + 3616TIP3 OH226994 3.551 0.707 0.110 -0.2101 0.7118 -0.4170 + 3616TIP3 H126995 3.579 0.679 0.197 -0.4760 1.6116 -0.0262 + 3616TIP3 H226996 3.601 0.652 0.049 -0.2660 -0.1603 0.2982 + 3617TIP3 OH226997 5.495 5.885 5.984 -0.0801 0.5618 0.1665 + 3617TIP3 H126998 5.520 5.887 5.892 2.0284 -0.6629 0.6442 + 3617TIP3 H226999 5.561 5.940 6.027 0.2249 -0.5669 1.1734 + 3618TIP3 OH227000 4.325 6.815 0.866 -0.1936 0.0815 0.7126 + 3618TIP3 H127001 4.372 6.873 0.925 -0.3315 -0.2872 1.1899 + 3618TIP3 H227002 4.273 6.759 0.923 -1.9755 1.0954 0.1732 + 3619TIP3 OH227003 1.867 4.760 0.366 0.2315 0.0472 0.2255 + 3619TIP3 H127004 1.940 4.711 0.328 -1.4532 -1.6330 -1.0036 + 3619TIP3 H227005 1.881 4.850 0.336 0.5947 -0.6700 -1.9287 + 3620TIP3 OH227006 5.410 4.375 6.338 0.2142 0.1295 -0.2833 + 3620TIP3 H127007 5.410 4.291 6.292 0.4408 -0.1439 0.2052 + 3620TIP3 H227008 5.465 4.360 0.002 1.2012 1.0724 -0.7950 + 3621TIP3 OH227009 3.552 5.590 5.536 0.7025 0.0244 -0.3007 + 3621TIP3 H127010 3.644 5.613 5.526 0.8478 -0.5710 -0.3885 + 3621TIP3 H227011 3.547 5.498 5.509 0.2076 -0.1529 0.3505 + 3622TIP3 OH227012 0.731 5.656 0.035 0.1148 0.2320 0.0136 + 3622TIP3 H127013 0.673 5.587 0.070 -1.4049 1.1633 -0.5624 + 3622TIP3 H227014 0.727 5.725 0.101 1.1076 0.0518 0.2711 + 3623TIP3 OH227015 3.855 5.426 5.248 -0.8585 0.1676 -0.3395 + 3623TIP3 H127016 3.762 5.426 5.228 -0.8624 0.1361 -0.3214 + 3623TIP3 H227017 3.896 5.382 5.174 -0.6697 1.7596 -1.2236 + 3624TIP3 OH227018 2.973 6.727 5.491 -0.0405 0.2528 0.2540 + 3624TIP3 H127019 2.946 6.660 5.427 -1.3687 -0.5598 1.6068 + 3624TIP3 H227020 3.019 6.793 5.438 -0.8280 -0.5225 -1.4886 + 3625TIP3 OH227021 5.805 0.538 0.846 -0.1049 -0.0758 0.2742 + 3625TIP3 H127022 5.778 0.568 0.933 -2.4446 -1.4222 0.0746 + 3625TIP3 H227023 5.789 0.444 0.847 0.5144 -0.2305 -1.4071 + 3626TIP3 OH227024 0.475 5.767 0.923 0.6142 -0.4536 0.1417 + 3626TIP3 H127025 0.509 5.751 0.835 -1.8995 0.7035 -1.1580 + 3626TIP3 H227026 0.527 5.841 0.955 1.8369 -1.1551 -0.1659 + 3627TIP3 OH227027 6.881 2.586 1.557 0.3583 0.1304 0.8570 + 3627TIP3 H127028 6.792 2.555 1.576 0.8446 -0.4241 2.2890 + 3627TIP3 H227029 6.901 2.548 1.471 -1.4692 1.8336 -0.4420 + 3628TIP3 OH227030 0.528 1.488 6.361 -0.0343 -0.6355 0.1446 + 3628TIP3 H127031 0.572 1.526 0.025 0.4645 -0.9241 0.0046 + 3628TIP3 H227032 0.480 1.413 6.397 0.0724 -0.6773 0.1999 + 3629TIP3 OH227033 2.385 5.176 0.685 0.0113 -0.4849 0.2052 + 3629TIP3 H127034 2.425 5.172 0.772 -2.2531 -1.8229 1.2733 + 3629TIP3 H227035 2.412 5.095 0.642 2.5065 0.9027 -1.1117 + 3630TIP3 OH227036 5.739 2.044 1.172 -0.1521 0.2984 -0.2916 + 3630TIP3 H127037 5.830 2.024 1.150 -0.1981 -1.5883 1.0382 + 3630TIP3 H227038 5.746 2.111 1.241 0.0508 3.1820 -2.8684 + 3631TIP3 OH227039 1.602 0.871 6.242 -0.6508 -0.2812 0.0143 + 3631TIP3 H127040 1.655 0.849 6.165 -1.2732 0.2743 -0.5907 + 3631TIP3 H227041 1.619 0.964 6.256 0.2567 -0.6019 1.1975 + 3632TIP3 OH227042 2.111 6.800 0.049 -0.9300 0.4314 -0.3091 + 3632TIP3 H127043 2.045 6.763 0.107 0.3446 -0.7246 0.4659 + 3632TIP3 H227044 2.156 6.866 0.103 0.7984 -1.2105 0.3751 + 3633TIP3 OH227045 1.724 5.952 0.795 0.4667 0.7513 -0.2524 + 3633TIP3 H127046 1.733 6.042 0.764 -0.0363 0.7815 -0.3152 + 3633TIP3 H227047 1.708 5.961 0.889 0.3835 0.7251 -0.2648 + 3634TIP3 OH227048 4.305 0.974 5.263 -0.2077 1.0784 0.4524 + 3634TIP3 H127049 4.255 0.897 5.236 0.9125 0.2207 0.7507 + 3634TIP3 H227050 4.260 1.048 5.222 -1.2959 0.2666 0.1504 + 3635TIP3 OH227051 3.223 6.800 5.385 -0.3318 0.3023 0.2358 + 3635TIP3 H127052 3.310 6.840 5.382 -0.3387 0.3087 0.0858 + 3635TIP3 H227053 3.169 6.858 5.331 -1.1456 2.0060 2.7082 + 3636TIP3 OH227054 4.328 1.590 6.186 0.3185 0.5729 -0.0993 + 3636TIP3 H127055 4.355 1.613 6.097 -1.4187 -0.7910 -1.0613 + 3636TIP3 H227056 4.234 1.570 6.178 0.2852 -0.3534 1.8928 + 3637TIP3 OH227057 5.439 6.357 0.649 0.0632 0.0521 0.4903 + 3637TIP3 H127058 5.509 6.417 0.676 0.4237 -0.4349 0.6404 + 3637TIP3 H227059 5.387 6.343 0.728 0.2690 -0.2266 0.5755 + 3638TIP3 OH227060 6.738 0.360 5.622 0.0189 0.3820 -0.0941 + 3638TIP3 H127061 6.724 0.270 5.650 -0.1619 0.8937 1.6193 + 3638TIP3 H227062 6.833 0.370 5.620 0.0600 0.5579 1.2935 + 3639TIP3 OH227063 3.925 4.197 5.480 -0.2554 0.4690 0.3509 + 3639TIP3 H127064 3.960 4.141 5.550 -0.7006 0.3936 0.5147 + 3639TIP3 H227065 3.854 4.145 5.441 -0.9356 1.0769 0.7609 + 3640TIP3 OH227066 4.531 1.860 1.383 0.4606 0.3249 0.0458 + 3640TIP3 H127067 4.521 1.767 1.400 0.0529 0.3931 0.1889 + 3640TIP3 H227068 4.615 1.883 1.423 2.5505 -0.7556 -3.2376 + 3641TIP3 OH227069 2.291 4.591 1.569 0.3775 0.3465 -0.0992 + 3641TIP3 H127070 2.205 4.560 1.598 1.2675 -0.8857 1.4109 + 3641TIP3 H227071 2.297 4.564 1.477 -0.9879 0.8094 -0.3471 + 3642TIP3 OH227072 4.319 2.433 0.058 -0.1576 -0.4776 -0.0989 + 3642TIP3 H127073 4.267 2.445 0.138 -0.4583 -0.4512 -0.2977 + 3642TIP3 H227074 4.275 2.362 0.012 0.6984 -1.3021 0.3184 + 3643TIP3 OH227075 2.401 0.898 0.902 -0.0346 0.0162 0.4916 + 3643TIP3 H127076 2.448 0.857 0.973 -0.2617 -0.6596 0.2596 + 3643TIP3 H227077 2.338 0.956 0.945 1.8357 1.9434 0.8003 + 3644TIP3 OH227078 6.782 0.388 0.570 -0.8886 -0.0039 0.7194 + 3644TIP3 H127079 6.700 0.345 0.543 -0.7751 -0.6556 1.3845 + 3644TIP3 H227080 6.758 0.437 0.648 -0.7912 0.3379 0.5329 + 3645TIP3 OH227081 0.014 3.422 5.093 -0.1602 0.1338 0.3376 + 3645TIP3 H127082 0.088 3.361 5.099 -1.0383 -0.9844 0.3204 + 3645TIP3 H227083 6.906 3.423 5.000 -0.2449 0.3803 0.3608 + 3646TIP3 OH227084 5.436 1.497 6.327 0.1201 -0.8640 0.5674 + 3646TIP3 H127085 5.352 1.460 6.353 0.2033 0.0950 2.3777 + 3646TIP3 H227086 5.468 1.542 6.405 1.7905 -0.2328 -0.4132 + 3647TIP3 OH227087 6.772 1.733 5.112 0.2561 -0.2479 -0.8531 + 3647TIP3 H127088 6.830 1.806 5.092 -0.6403 0.3743 -1.2651 + 3647TIP3 H227089 6.801 1.663 5.055 0.3335 0.2022 -1.3727 + 3648TIP3 OH227090 2.487 0.177 0.528 0.1173 0.1449 0.0782 + 3648TIP3 H127091 2.533 0.102 0.567 -1.1343 -0.5553 0.2437 + 3648TIP3 H227092 2.549 0.211 0.463 -0.5670 -3.2808 -2.6619 + 3649TIP3 OH227093 1.012 5.726 5.792 0.2890 0.9240 0.0547 + 3649TIP3 H127094 1.072 5.660 5.758 -1.7790 0.1839 -2.5240 + 3649TIP3 H227095 0.979 5.689 5.874 1.9424 0.5571 0.5875 + 3650TIP3 OH227096 6.100 4.504 5.704 -0.0038 0.9611 -0.4665 + 3650TIP3 H127097 6.020 4.461 5.735 0.5485 -0.3601 -0.7956 + 3650TIP3 H227098 6.095 4.497 5.608 0.3452 1.1645 -0.5032 + 3651TIP3 OH227099 4.433 4.722 6.163 -0.2754 0.5003 -0.4341 + 3651TIP3 H127100 4.422 4.691 6.073 -0.6076 -0.2792 -0.1337 + 3651TIP3 H227101 4.445 4.642 6.215 -1.0487 0.8714 0.3474 + 3652TIP3 OH227102 4.176 1.180 0.484 -0.5240 0.6503 -0.3642 + 3652TIP3 H127103 4.223 1.203 0.564 -0.1447 -0.6768 -0.1934 + 3652TIP3 H227104 4.167 1.264 0.437 0.9064 1.1396 0.1806 + 3653TIP3 OH227105 6.627 2.562 0.317 0.2090 0.2057 -0.2438 + 3653TIP3 H127106 6.546 2.532 0.358 -0.0704 0.6572 -0.4576 + 3653TIP3 H227107 6.660 2.630 0.376 0.3018 0.2029 -0.2915 + 3654TIP3 OH227108 6.641 5.751 5.862 0.1678 0.2205 -0.3067 + 3654TIP3 H127109 6.647 5.791 5.775 -0.1496 0.5286 -0.1856 + 3654TIP3 H227110 6.698 5.673 5.856 -1.3237 -0.8403 -1.3742 + 3655TIP3 OH227111 2.352 6.549 5.856 0.1425 -0.1893 0.1345 + 3655TIP3 H127112 2.415 6.588 5.917 0.3838 -2.0060 1.1219 + 3655TIP3 H227113 2.325 6.468 5.899 -3.1243 0.6491 -0.1136 + 3656TIP3 OH227114 5.080 3.091 6.341 -0.7720 0.0282 -0.3416 + 3656TIP3 H127115 5.006 3.131 6.387 -1.4669 -2.1012 0.5490 + 3656TIP3 H227116 5.067 2.997 6.354 1.1350 -0.4746 -1.7081 + 3657TIP3 OH227117 3.500 6.164 5.707 -0.3143 -0.1999 0.1943 + 3657TIP3 H127118 3.470 6.242 5.659 -1.3689 -0.8610 -0.2488 + 3657TIP3 H227119 3.591 6.184 5.730 -0.3062 0.8179 -0.6447 + 3658TIP3 OH227120 4.230 6.560 6.353 -0.0411 -0.0809 0.3267 + 3658TIP3 H127121 4.264 6.644 6.323 -1.2365 0.0592 -0.6947 + 3658TIP3 H227122 4.244 6.561 0.036 1.3025 0.6296 0.1483 + 3659TIP3 OH227123 6.269 6.556 4.882 0.3915 0.2664 -0.3316 + 3659TIP3 H127124 6.343 6.501 4.855 -0.1070 0.2376 -1.7654 + 3659TIP3 H227125 6.283 6.639 4.836 0.2757 0.7619 0.5155 + 3660TIP3 OH227126 4.042 5.748 0.961 0.2539 0.2862 -0.4956 + 3660TIP3 H127127 4.077 5.699 1.035 -0.2749 -1.3959 -1.3318 + 3660TIP3 H227128 3.967 5.795 0.997 -0.8612 -1.6208 -0.2442 + 3661TIP3 OH227129 1.259 6.211 5.560 -0.2410 0.0116 -0.0109 + 3661TIP3 H127130 1.171 6.211 5.522 -0.6238 1.1048 0.8244 + 3661TIP3 H227131 1.305 6.282 5.514 -0.7142 1.3608 1.4936 + 3662TIP3 OH227132 0.785 4.613 4.799 -0.4595 0.6840 -0.1150 + 3662TIP3 H127133 0.752 4.536 4.754 -0.5336 0.7299 -0.1411 + 3662TIP3 H227134 0.766 4.686 4.739 0.0712 0.6601 -0.3174 + 3663TIP3 OH227135 1.408 2.524 0.691 -0.1219 -0.1958 -0.3741 + 3663TIP3 H127136 1.418 2.614 0.659 -1.2382 -0.2628 -0.9963 + 3663TIP3 H227137 1.497 2.489 0.693 0.2211 0.5693 -1.2090 + 3664TIP3 OH227138 2.688 6.590 5.566 -0.2823 -0.3487 -0.0678 + 3664TIP3 H127139 2.743 6.563 5.493 0.2595 0.5004 0.0173 + 3664TIP3 H227140 2.623 6.649 5.527 0.2902 0.4695 0.2017 + 3665TIP3 OH227141 6.269 3.689 5.980 0.1006 -0.2779 -0.2271 + 3665TIP3 H127142 6.341 3.641 5.940 1.9549 2.8046 -0.8957 + 3665TIP3 H227143 6.287 3.687 6.074 1.9355 1.5877 -0.4742 + 3666TIP3 OH227144 1.458 6.126 0.577 -0.2591 -0.2322 -0.0825 + 3666TIP3 H127145 1.513 6.177 0.519 1.5700 -1.3461 0.6068 + 3666TIP3 H227146 1.499 6.134 0.663 -1.2769 -0.9552 0.5030 + 3667TIP3 OH227147 5.890 4.337 5.832 -0.3883 -0.2306 0.0608 + 3667TIP3 H127148 5.855 4.286 5.758 -0.8318 -0.7198 0.5963 + 3667TIP3 H227149 5.817 4.394 5.857 -0.7348 -1.0608 1.0101 + 3668TIP3 OH227150 2.828 3.178 5.800 -0.0130 -0.2167 -0.1071 + 3668TIP3 H127151 2.819 3.196 5.706 -1.5894 1.4729 0.3116 + 3668TIP3 H227152 2.743 3.145 5.827 1.6259 -5.1556 -0.0029 + 3669TIP3 OH227153 4.649 1.188 1.450 0.2171 -0.5281 -0.1102 + 3669TIP3 H127154 4.728 1.240 1.462 0.2611 -0.3489 -1.1153 + 3669TIP3 H227155 4.595 1.239 1.390 -2.2899 1.1399 3.2347 + 3670TIP3 OH227156 0.412 3.079 5.998 -0.0477 -0.1137 0.0241 + 3670TIP3 H127157 0.484 3.083 6.060 0.3129 0.8537 -0.4407 + 3670TIP3 H227158 0.446 3.030 5.924 1.3876 3.2355 -1.7256 + 3671TIP3 OH227159 3.436 2.784 1.810 0.2718 -0.3293 -0.5408 + 3671TIP3 H127160 3.404 2.705 1.854 1.9727 -0.0269 1.3524 + 3671TIP3 H227161 3.530 2.784 1.826 0.2407 2.3990 0.0056 + 3672TIP3 OH227162 0.416 4.049 5.878 -0.1245 0.6051 -0.0629 + 3672TIP3 H127163 0.461 4.124 5.837 -1.1100 1.2228 -0.0471 + 3672TIP3 H227164 0.324 4.075 5.880 -0.4829 -0.6206 -0.0495 + 3673TIP3 OH227165 5.020 1.982 6.206 0.2036 0.2890 0.0141 + 3673TIP3 H127166 4.974 1.899 6.196 -0.2444 0.5334 -0.0235 + 3673TIP3 H227167 5.112 1.959 6.218 0.1875 -0.1773 -0.7303 + 3674TIP3 OH227168 2.254 0.031 5.640 -0.2888 -0.7149 0.1061 + 3674TIP3 H127169 2.258 6.912 5.550 -0.2718 0.6180 -0.4217 + 3674TIP3 H227170 2.335 0.081 5.650 -0.4418 -0.5913 0.7682 + 3675TIP3 OH227171 1.911 6.612 1.167 -0.3168 0.3545 0.3346 + 3675TIP3 H127172 1.912 6.549 1.239 1.8753 -1.7683 -1.3776 + 3675TIP3 H227173 2.003 6.635 1.154 -0.6662 0.8263 -1.6584 + 3676TIP3 OH227174 3.564 0.990 5.608 -0.1960 -0.3287 -0.1580 + 3676TIP3 H127175 3.613 0.930 5.552 1.6884 0.3359 0.6631 + 3676TIP3 H227176 3.559 1.072 5.558 1.7366 0.3542 0.6625 + 3677TIP3 OH227177 1.062 4.341 4.282 0.3793 -0.0779 -0.0209 + 3677TIP3 H127178 1.140 4.381 4.244 0.2440 -0.9867 -1.3263 + 3677TIP3 H227179 1.090 4.253 4.305 -0.2890 -0.4659 -0.6545 + 3678TIP3 OH227180 5.757 4.945 0.891 0.1950 0.7320 0.2883 + 3678TIP3 H127181 5.778 4.944 0.985 -1.8640 -0.2758 0.8029 + 3678TIP3 H227182 5.672 4.902 0.886 0.4541 0.3992 -2.1155 + 3679TIP3 OH227183 2.783 3.409 5.335 0.3313 0.2419 -0.0157 + 3679TIP3 H127184 2.844 3.471 5.296 0.3298 0.8766 0.9640 + 3679TIP3 H227185 2.787 3.333 5.277 2.5415 -0.0076 0.3459 + 3680TIP3 OH227186 4.281 5.270 5.788 0.0914 0.3070 0.1412 + 3680TIP3 H127187 4.211 5.209 5.763 1.3430 -1.1646 0.1412 + 3680TIP3 H227188 4.268 5.345 5.729 -0.9791 -0.2920 -0.4247 + 3681TIP3 OH227189 5.274 2.074 5.436 -0.1959 0.0285 0.1096 + 3681TIP3 H127190 5.227 2.098 5.356 -1.8381 1.7926 1.5132 + 3681TIP3 H227191 5.362 2.109 5.423 -0.4777 0.4066 -0.8712 + 3682TIP3 OH227192 5.592 2.574 5.518 -0.0154 0.1746 -0.6219 + 3682TIP3 H127193 5.610 2.641 5.452 1.1442 1.2334 0.7250 + 3682TIP3 H227194 5.498 2.583 5.536 0.0803 1.2732 -0.6350 + 3683TIP3 OH227195 6.171 6.291 5.503 0.3985 -0.5463 0.6455 + 3683TIP3 H127196 6.146 6.250 5.586 -0.2230 -1.3955 0.0600 + 3683TIP3 H227197 6.220 6.222 5.456 -0.0303 -0.3869 -0.0578 + 3684TIP3 OH227198 0.507 0.382 4.737 0.0472 0.2783 -0.3846 + 3684TIP3 H127199 0.590 0.336 4.730 -0.7215 -1.1045 -0.7280 + 3684TIP3 H227200 0.476 0.389 4.647 -1.2284 -1.1933 -0.0932 + 3685TIP3 OH227201 3.868 0.830 1.717 0.4589 0.5381 -0.4947 + 3685TIP3 H127202 3.860 0.907 1.660 0.7190 -0.8096 -2.4356 + 3685TIP3 H227203 3.908 0.864 1.797 0.8402 2.3759 -1.4187 + 3686TIP3 OH227204 2.314 0.598 1.180 -0.9020 -0.3500 -0.3041 + 3686TIP3 H127205 2.296 0.692 1.186 0.2308 -0.2101 2.1524 + 3686TIP3 H227206 2.281 0.561 1.262 -3.0666 -2.5126 -1.9910 + 3687TIP3 OH227207 0.273 4.787 5.567 0.1296 0.3384 -0.1268 + 3687TIP3 H127208 0.254 4.697 5.540 -0.3956 0.5046 -0.3188 + 3687TIP3 H227209 0.349 4.779 5.624 1.0808 -0.0644 -1.4116 + 3688TIP3 OH227210 1.460 0.136 5.672 0.5539 0.2997 -0.3676 + 3688TIP3 H127211 1.428 0.159 5.585 -0.7795 -1.4151 -0.3887 + 3688TIP3 H227212 1.500 0.050 5.661 0.4726 0.1138 0.6935 + 3689TIP3 OH227213 0.254 2.718 5.752 -0.2477 0.2193 -0.2475 + 3689TIP3 H127214 0.235 2.663 5.676 1.7636 -1.8804 0.6770 + 3689TIP3 H227215 0.345 2.745 5.740 0.1881 -0.3614 1.5182 + 3690TIP3 OH227216 0.571 4.258 1.537 0.2572 0.0568 0.3193 + 3690TIP3 H127217 0.607 4.262 1.626 0.0069 0.9236 0.3955 + 3690TIP3 H227218 0.629 4.198 1.490 1.2180 0.6519 0.7044 + 3691TIP3 OH227219 1.917 6.744 5.806 1.1572 0.7796 -0.0891 + 3691TIP3 H127220 1.939 6.662 5.761 -2.4741 0.1364 -1.0378 + 3691TIP3 H227221 1.943 6.813 5.746 3.3234 0.3250 0.2675 + 3692TIP3 OH227222 6.885 1.952 5.715 -0.1528 0.1511 0.4814 + 3692TIP3 H127223 6.884 1.857 5.701 1.4424 -0.2693 2.6643 + 3692TIP3 H227224 0.034 1.985 5.652 -1.5140 -0.0039 -1.0588 + 3693TIP3 OH227225 1.051 0.781 5.931 -0.4871 0.5631 0.0257 + 3693TIP3 H127226 1.121 0.738 5.981 -0.8235 1.1050 0.9918 + 3693TIP3 H227227 1.084 0.784 5.842 1.0589 1.4644 0.5868 + 3694TIP3 OH227228 5.318 3.015 0.094 0.0248 0.0181 -0.0792 + 3694TIP3 H127229 5.236 3.036 0.137 0.2097 -1.0960 0.8802 + 3694TIP3 H227230 5.386 3.044 0.155 0.3884 1.5724 -1.1675 + 3695TIP3 OH227231 1.486 6.712 1.072 0.2435 -0.3785 0.6419 + 3695TIP3 H127232 1.397 6.681 1.056 0.2470 0.7909 -2.0660 + 3695TIP3 H227233 1.475 6.786 1.131 -0.8833 1.1026 -1.3170 + 3696TIP3 OH227234 2.586 1.148 0.279 0.3854 -0.2107 0.1802 + 3696TIP3 H127235 2.667 1.097 0.274 1.2640 1.1498 -0.1675 + 3696TIP3 H227236 2.611 1.227 0.327 -0.3329 0.9371 -1.2723 + 3697TIP3 OH227237 2.687 0.231 0.338 0.1103 -0.2347 -0.1763 + 3697TIP3 H127238 2.769 0.250 0.383 -0.4931 1.2721 0.3588 + 3697TIP3 H227239 2.702 0.147 0.295 1.3526 -0.7897 1.2631 + 3698TIP3 OH227240 2.665 3.802 1.179 -0.3783 -0.1953 -0.1192 + 3698TIP3 H127241 2.591 3.772 1.127 1.1782 -0.2025 -2.4787 + 3698TIP3 H227242 2.670 3.896 1.162 -1.6251 0.4512 2.5096 + 3699TIP3 OH227243 6.779 1.099 0.266 0.2391 -0.0666 0.0656 + 3699TIP3 H127244 6.727 1.057 0.334 1.2893 -1.2506 0.1598 + 3699TIP3 H227245 6.808 1.028 0.209 2.1774 0.4728 0.3031 + 3700TIP3 OH227246 0.079 0.358 6.259 -0.5328 0.4018 -0.6235 + 3700TIP3 H127247 0.086 0.384 6.351 -0.2529 3.0498 -1.3003 + 3700TIP3 H227248 0.150 0.296 6.245 -0.4996 0.0668 0.9161 + 3701TIP3 OH227249 4.986 1.807 5.423 -0.1791 0.1433 0.2306 + 3701TIP3 H127250 4.956 1.744 5.357 0.0114 0.6836 -0.3825 + 3701TIP3 H227251 4.990 1.891 5.376 0.7546 0.3836 0.7142 + 3702TIP3 OH227252 5.899 4.233 5.569 -0.3324 0.3055 0.4869 + 3702TIP3 H127253 5.875 4.140 5.567 -1.4720 0.5934 0.3786 + 3702TIP3 H227254 5.893 4.261 5.478 -0.8285 0.6843 0.6306 + 3703TIP3 OH227255 0.317 5.054 0.297 0.2354 -0.1680 0.5070 + 3703TIP3 H127256 0.317 5.092 0.385 0.9532 -2.0093 1.3393 + 3703TIP3 H227257 0.322 5.130 0.239 -0.6907 1.1255 2.0080 + 3704TIP3 OH227258 5.019 0.452 5.892 0.1511 0.2026 -0.2626 + 3704TIP3 H127259 5.011 0.358 5.881 2.5999 0.1601 -3.0225 + 3704TIP3 H227260 5.077 0.462 5.968 0.1172 -0.5326 -0.1326 + 3705TIP3 OH227261 1.106 1.784 5.926 -0.4774 0.5028 0.1852 + 3705TIP3 H127262 1.105 1.692 5.951 0.8096 0.7557 1.2899 + 3705TIP3 H227263 1.030 1.822 5.970 -1.7204 -0.2418 -1.2529 + 3706TIP3 OH227264 3.456 1.462 0.308 -0.3621 0.7224 -0.2955 + 3706TIP3 H127265 3.522 1.524 0.339 -0.0222 -0.3078 1.1848 + 3706TIP3 H227266 3.461 1.389 0.370 0.3090 -1.5148 -2.8044 + 3707TIP3 OH227267 1.627 3.703 6.057 -0.1602 -1.3282 0.0696 + 3707TIP3 H127268 1.643 3.610 6.072 0.2751 -1.0359 1.5858 + 3707TIP3 H227269 1.709 3.745 6.084 -1.1104 -0.3360 1.5198 + 3708TIP3 OH227270 2.656 2.707 5.368 0.0581 -0.1236 0.1826 + 3708TIP3 H127271 2.729 2.702 5.307 -0.3853 1.4033 -0.5135 + 3708TIP3 H227272 2.591 2.761 5.324 -1.1647 -0.7580 1.1277 + 3709TIP3 OH227273 0.184 1.575 0.064 0.1604 0.3233 -0.3750 + 3709TIP3 H127274 0.145 1.509 0.006 1.1247 -0.6503 0.0561 + 3709TIP3 H227275 0.110 1.627 0.094 -0.5263 -0.0544 -1.3563 + 3710TIP3 OH227276 3.942 5.454 6.146 -0.1693 -0.0071 0.1308 + 3710TIP3 H127277 3.954 5.539 6.188 -1.9274 1.2176 -1.6058 + 3710TIP3 H227278 3.865 5.417 6.189 -0.6457 0.2537 -0.4753 + 3711TIP3 OH227279 3.687 5.978 5.891 -0.3428 -0.0040 0.1374 + 3711TIP3 H127280 3.620 6.013 5.951 0.2737 -0.7778 1.2903 + 3711TIP3 H227281 3.641 5.972 5.807 -1.7539 -0.5741 0.9114 + 3712TIP3 OH227282 4.159 0.374 5.226 -0.5739 0.8708 1.0791 + 3712TIP3 H127283 4.133 0.462 5.199 0.1091 0.5268 -0.8788 + 3712TIP3 H227284 4.107 0.315 5.171 -0.8585 0.0217 2.1996 + 3713TIP3 OH227285 4.013 1.828 1.517 0.1455 0.3439 -0.2038 + 3713TIP3 H127286 4.036 1.744 1.476 -1.2524 0.3094 -0.9891 + 3713TIP3 H227287 4.040 1.819 1.608 -1.6353 -1.7062 0.2073 + 3714TIP3 OH227288 1.455 2.442 1.622 -0.2466 0.4495 -0.1961 + 3714TIP3 H127289 1.453 2.464 1.715 -2.5734 2.9535 -0.7253 + 3714TIP3 H227290 1.374 2.395 1.606 -0.0535 0.3829 -1.0216 + 3715TIP3 OH227291 5.344 6.721 1.304 -0.4669 -0.0375 0.1449 + 3715TIP3 H127292 5.394 6.642 1.327 -2.1308 -2.3813 -3.4406 + 3715TIP3 H227293 5.269 6.719 1.364 0.0307 -0.5723 0.7733 + 3716TIP3 OH227294 0.835 5.631 0.514 -0.0154 -0.0388 0.0736 + 3716TIP3 H127295 0.902 5.642 0.447 -0.4432 0.7791 -0.2254 + 3716TIP3 H227296 0.860 5.690 0.585 -1.4247 1.7490 -0.8443 + 3717TIP3 OH227297 6.867 6.180 0.513 -0.7331 -0.2215 -0.0023 + 3717TIP3 H127298 6.777 6.212 0.503 -1.0675 -1.2906 -0.5444 + 3717TIP3 H227299 6.863 6.122 0.589 0.1609 1.9508 1.8416 + 3718TIP3 OH227300 2.048 5.042 5.950 -0.3536 0.3872 -0.3258 + 3718TIP3 H127301 2.117 4.976 5.950 -2.6276 -2.2798 -2.1840 + 3718TIP3 H227302 2.038 5.067 6.042 2.4404 0.2890 0.0829 + 3719TIP3 OH227303 4.859 6.859 5.806 0.6062 -0.4524 0.2183 + 3719TIP3 H127304 4.847 6.781 5.753 0.8998 -0.2490 -0.1461 + 3719TIP3 H227305 4.889 6.826 5.891 0.8849 -0.7198 0.0143 + 3720TIP3 OH227306 5.729 0.923 0.582 0.1112 0.4245 -0.2030 + 3720TIP3 H127307 5.797 0.950 0.644 -1.2274 0.7691 1.1937 + 3720TIP3 H227308 5.738 0.828 0.576 1.3129 0.5642 -0.7986 + 3721TIP3 OH227309 1.177 0.055 0.286 0.2762 0.2229 0.1072 + 3721TIP3 H127310 1.139 0.036 0.201 1.0969 0.1385 -0.2504 + 3721TIP3 H227311 1.102 0.069 0.344 -0.2925 1.9648 -0.9945 + 3722TIP3 OH227312 0.627 3.081 6.178 -0.2092 0.3042 0.1101 + 3722TIP3 H127313 0.722 3.091 6.177 0.1278 -2.2093 -0.9334 + 3722TIP3 H227314 0.609 3.029 6.257 -1.0472 2.6644 1.5774 + 3723TIP3 OH227315 5.130 4.976 0.380 -0.0962 -0.1085 0.0489 + 3723TIP3 H127316 5.056 4.937 0.333 -0.0000 1.0542 -1.1323 + 3723TIP3 H227317 5.099 5.062 0.408 1.1916 1.0085 -1.7252 + 3724TIP3 OH227318 4.819 0.862 5.367 0.3719 0.2347 -0.3338 + 3724TIP3 H127319 4.736 0.894 5.331 1.5005 2.5903 -1.0518 + 3724TIP3 H227320 4.839 0.785 5.315 -1.4366 -0.4945 -0.0196 + 3725TIP3 OH227321 5.029 6.748 4.951 0.3063 -0.1922 0.3904 + 3725TIP3 H127322 5.045 6.802 4.873 -1.6281 -0.5623 -0.3212 + 3725TIP3 H227323 5.112 6.749 4.998 1.3496 0.5733 -1.3532 + 3726TIP3 OH227324 4.382 6.663 5.442 0.1487 0.4899 0.6387 + 3726TIP3 H127325 4.339 6.619 5.515 1.3694 1.6496 2.1284 + 3726TIP3 H227326 4.312 6.707 5.394 -0.7789 -1.0530 0.5314 + 3727TIP3 OH227327 3.112 6.073 5.236 -0.3343 0.2091 0.1299 + 3727TIP3 H127328 3.129 6.094 5.144 0.2383 0.6037 0.3151 + 3727TIP3 H227329 3.090 6.157 5.275 0.3541 0.2027 0.5441 + 3728TIP3 OH227330 0.220 4.535 5.772 0.1376 0.2236 -0.3498 + 3728TIP3 H127331 0.209 4.513 5.680 -0.5626 -0.6881 -0.0543 + 3728TIP3 H227332 0.132 4.529 5.810 0.4663 0.2714 0.4508 + 3729TIP3 OH227333 0.984 2.345 1.851 0.2527 0.4564 -0.0119 + 3729TIP3 H127334 0.916 2.346 1.783 0.6839 -1.4881 -0.5393 + 3729TIP3 H227335 0.935 2.347 1.933 -0.5185 -1.3978 -0.3740 + 3730TIP3 OH227336 0.650 5.382 0.099 -0.2100 -0.3181 0.3325 + 3730TIP3 H127337 0.671 5.315 0.034 1.0458 0.7152 -0.3569 + 3730TIP3 H227338 0.701 5.357 0.176 1.6737 0.7551 -0.4953 + 3731TIP3 OH227339 5.943 5.654 1.485 0.1063 -0.2714 0.3369 + 3731TIP3 H127340 6.030 5.674 1.449 -0.1185 -1.0866 -0.7007 + 3731TIP3 H227341 5.932 5.717 1.556 1.3124 0.2204 0.1172 + 3732TIP3 OH227342 1.307 1.293 0.694 0.5809 -0.0018 -0.3804 + 3732TIP3 H127343 1.366 1.291 0.769 1.5926 3.9045 -0.8408 + 3732TIP3 H227344 1.237 1.353 0.721 -0.0997 -0.0844 -1.8573 + 3733TIP3 OH227345 3.794 6.445 5.494 -0.4133 0.3308 -0.7071 + 3733TIP3 H127346 3.889 6.440 5.503 -0.4473 0.7188 -0.0102 + 3733TIP3 H227347 3.776 6.421 5.403 0.4001 0.8505 -1.0107 + 3734TIP3 OH227348 0.528 6.351 0.085 0.1850 -0.5935 -0.0471 + 3734TIP3 H127349 0.534 6.411 0.159 1.1656 -0.0281 -0.5524 + 3734TIP3 H227350 0.614 6.309 0.081 -0.0518 -1.0465 -0.4989 + 3735TIP3 OH227351 5.248 3.152 5.655 0.7417 0.1736 -0.2047 + 3735TIP3 H127352 5.271 3.086 5.721 0.7213 1.4234 1.1017 + 3735TIP3 H227353 5.317 3.145 5.589 1.5099 -0.2184 0.6191 + 3736TIP3 OH227354 3.811 3.082 1.602 -0.0783 -0.0384 0.0532 + 3736TIP3 H127355 3.724 3.119 1.619 0.1781 1.0515 -0.9531 + 3736TIP3 H227356 3.845 3.131 1.528 1.5923 -0.1531 0.6913 + 3737TIP3 OH227357 3.799 3.771 5.795 -0.1399 -0.4545 -0.2492 + 3737TIP3 H127358 3.722 3.789 5.850 -0.1297 -2.3341 0.4645 + 3737TIP3 H227359 3.855 3.847 5.808 -1.6608 0.7364 -0.4073 + 3738TIP3 OH227360 5.970 1.453 5.422 0.6023 1.0411 0.1841 + 3738TIP3 H127361 6.012 1.420 5.501 0.5689 2.2456 0.7173 + 3738TIP3 H227362 5.931 1.375 5.381 -0.2812 0.5441 1.8896 + 3739TIP3 OH227363 3.735 5.750 6.394 -0.6470 0.0949 0.1374 + 3739TIP3 H127364 3.758 5.836 0.016 0.8907 0.1726 -0.9629 + 3739TIP3 H227365 3.675 5.713 0.047 -1.8241 2.2144 0.3189 + 3740TIP3 OH227366 2.494 2.350 5.626 0.0320 0.0967 -0.0018 + 3740TIP3 H127367 2.566 2.407 5.601 -0.2253 -0.0883 -1.2111 + 3740TIP3 H227368 2.533 2.262 5.629 0.3492 0.2546 1.5284 + 3741TIP3 OH227369 5.706 1.815 0.210 -0.4609 -0.5199 0.2669 + 3741TIP3 H127370 5.726 1.884 0.273 -0.3916 1.4190 -1.7668 + 3741TIP3 H227371 5.755 1.739 0.243 -0.6781 0.2849 2.6782 + 3742TIP3 OH227372 3.698 2.107 1.175 -0.0769 0.5388 -0.2169 + 3742TIP3 H127373 3.653 2.063 1.103 -1.5707 -1.2316 1.6832 + 3742TIP3 H227374 3.645 2.184 1.193 -0.3815 0.3368 -0.2436 + 3743TIP3 OH227375 6.781 4.930 4.996 0.1664 0.1869 -0.2798 + 3743TIP3 H127376 6.731 4.951 4.918 0.9656 -2.0877 -1.5154 + 3743TIP3 H227377 6.872 4.941 4.970 0.4542 -0.8538 0.2260 + 3744TIP3 OH227378 4.158 1.646 1.262 0.4094 -0.3537 -0.3713 + 3744TIP3 H127379 4.224 1.580 1.241 1.9825 0.9963 0.0444 + 3744TIP3 H227380 4.126 1.621 1.348 1.4588 -0.2655 0.0676 + 3745TIP3 OH227381 1.933 1.683 0.045 -0.0351 0.3976 -0.4820 + 3745TIP3 H127382 1.848 1.723 0.027 0.7589 1.6692 -1.5975 + 3745TIP3 H227383 1.929 1.597 0.004 -0.1429 1.1876 -2.2283 + 3746TIP3 OH227384 5.225 3.660 0.492 -0.6425 -0.3618 0.1943 + 3746TIP3 H127385 5.200 3.720 0.563 -1.5053 1.0600 -1.2537 + 3746TIP3 H227386 5.272 3.715 0.429 1.6601 -1.9405 0.3938 + 3747TIP3 OH227387 4.024 2.201 5.799 0.5337 -0.3847 -0.8328 + 3747TIP3 H127388 4.045 2.287 5.761 2.0074 -0.7004 -0.7941 + 3747TIP3 H227389 3.929 2.197 5.796 0.4427 1.1123 -1.1532 + 3748TIP3 OH227390 0.365 3.252 5.530 0.0707 0.7061 -0.5516 + 3748TIP3 H127391 0.301 3.315 5.495 0.3541 1.0729 -0.4171 + 3748TIP3 H227392 0.386 3.195 5.457 -1.0815 0.0234 -0.3693 + 3749TIP3 OH227393 5.322 0.524 0.495 -0.0446 -0.1459 0.1362 + 3749TIP3 H127394 5.235 0.539 0.533 0.7815 1.4717 1.4892 + 3749TIP3 H227395 5.368 0.473 0.561 0.3898 -0.0690 -0.1072 + 3750TIP3 OH227396 0.772 5.527 5.430 -0.1365 -0.2091 0.4039 + 3750TIP3 H127397 0.818 5.587 5.371 -1.8369 0.8102 0.0404 + 3750TIP3 H227398 0.832 5.516 5.504 0.3538 1.7378 0.3600 + 3751TIP3 OH227399 5.667 3.931 6.082 0.3116 0.1114 -0.4493 + 3751TIP3 H127400 5.610 4.002 6.111 1.2034 0.8614 -0.4579 + 3751TIP3 H227401 5.678 3.946 5.988 1.5779 0.7943 -0.2202 + 3752TIP3 OH227402 2.926 0.239 0.789 0.8601 0.2563 0.0134 + 3752TIP3 H127403 3.013 0.226 0.829 0.9868 -1.4078 -0.7115 + 3752TIP3 H227404 2.929 0.328 0.753 2.2011 0.2887 0.1548 + 3753TIP3 OH227405 1.190 2.264 4.905 -0.0247 0.2926 0.5538 + 3753TIP3 H127406 1.179 2.279 4.811 -0.4860 0.7379 0.6773 + 3753TIP3 H227407 1.131 2.191 4.925 -0.2786 0.5041 0.5837 + 3754TIP3 OH227408 4.619 2.708 6.216 -0.2519 0.0195 -0.0118 + 3754TIP3 H127409 4.558 2.782 6.207 -2.2086 -1.5642 -0.6086 + 3754TIP3 H227410 4.585 2.658 6.291 0.2584 -0.9424 -0.4055 + 3755TIP3 OH227411 3.767 3.207 5.995 -0.2384 -0.3240 0.6238 + 3755TIP3 H127412 3.777 3.113 5.983 -1.6764 -0.4226 0.0850 + 3755TIP3 H227413 3.693 3.216 6.056 -1.4407 0.4827 -0.8947 + 3756TIP3 OH227414 6.642 1.990 0.039 -0.1016 -0.1219 0.7156 + 3756TIP3 H127415 6.556 2.027 0.060 -0.3821 -0.3968 0.0847 + 3756TIP3 H227416 6.628 1.941 6.370 0.6370 -0.2277 0.6421 + 3757TIP3 OH227417 2.310 0.867 1.246 -0.5598 0.4726 0.3313 + 3757TIP3 H127418 2.384 0.927 1.234 -0.2097 0.1682 0.8974 + 3757TIP3 H227419 2.234 0.924 1.259 -0.2002 0.7985 1.0460 + 3758TIP3 OH227420 2.970 2.510 5.712 0.6510 -0.3782 -0.4931 + 3758TIP3 H127421 2.993 2.498 5.620 -0.1100 1.3070 -0.9362 + 3758TIP3 H227422 2.989 2.602 5.730 0.1932 -0.5218 0.8623 + 3759TIP3 OH227423 5.006 5.768 5.050 0.3718 -0.5533 -0.6890 + 3759TIP3 H127424 5.014 5.673 5.041 -1.3315 -0.8230 0.1601 + 3759TIP3 H227425 4.921 5.789 5.013 1.1367 0.8149 -1.7700 + 3760TIP3 OH227426 0.750 4.425 5.775 -0.1163 0.5637 -0.4550 + 3760TIP3 H127427 0.829 4.395 5.820 -0.7872 1.1212 1.1724 + 3760TIP3 H227428 0.754 4.383 5.689 1.3107 -0.4082 0.0467 + 3761TIP3 OH227429 6.199 5.632 1.354 -0.0650 0.2808 -0.0215 + 3761TIP3 H127430 6.278 5.666 1.395 1.3496 -1.5716 -1.0870 + 3761TIP3 H227431 6.208 5.537 1.358 -2.2872 0.0063 -0.1090 + 3762TIP3 OH227432 6.260 2.603 6.293 -0.6139 -0.0921 0.0897 + 3762TIP3 H127433 6.315 2.529 6.316 -1.2561 0.2880 3.2820 + 3762TIP3 H227434 6.290 2.629 6.206 3.6590 -0.4184 1.2498 + 3763TIP3 OH227435 5.504 2.067 6.311 0.2146 0.1282 -0.2412 + 3763TIP3 H127436 5.547 1.982 6.322 -1.0846 -0.7757 -1.6938 + 3763TIP3 H227437 5.528 2.117 6.389 1.3261 -1.4268 0.4591 + 3764TIP3 OH227438 2.461 4.406 6.396 0.2129 0.1930 -0.4754 + 3764TIP3 H127439 2.460 4.448 0.070 -0.2318 -1.8776 0.5986 + 3764TIP3 H227440 2.552 4.409 6.368 0.6110 -0.2682 0.7050 + 3765TIP3 OH227441 6.886 4.710 6.173 -0.0615 0.3030 0.8730 + 3765TIP3 H127442 6.881 4.801 6.203 -0.2228 0.1142 1.4333 + 3765TIP3 H227443 6.799 4.674 6.191 -0.2584 0.2653 -0.1104 + 3766TIP3 OH227444 6.624 2.883 0.923 0.7022 0.1815 0.4296 + 3766TIP3 H127445 6.666 2.932 0.853 1.6339 -1.0562 0.0733 + 3766TIP3 H227446 6.692 2.870 0.989 0.7319 -1.2707 0.1598 + 3767TIP3 OH227447 4.211 4.570 0.995 0.2570 0.3923 0.6860 + 3767TIP3 H127448 4.271 4.638 1.027 1.3028 0.5523 -1.4914 + 3767TIP3 H227449 4.139 4.619 0.954 -0.2769 0.1694 1.3282 + 3768TIP3 OH227450 5.136 1.806 1.287 0.5041 -0.2341 -0.1533 + 3768TIP3 H127451 5.113 1.778 1.376 1.7075 0.3596 0.3635 + 3768TIP3 H227452 5.160 1.898 1.296 1.6790 -0.4446 -0.8892 + 3769TIP3 OH227453 2.500 1.691 1.810 -0.1925 0.1815 -0.7074 + 3769TIP3 H127454 2.531 1.779 1.788 -1.3336 1.0689 1.0741 + 3769TIP3 H227455 2.419 1.705 1.858 0.3613 -1.7756 0.9136 + 3770TIP3 OH227456 4.740 0.146 6.263 -0.1092 0.1394 0.1044 + 3770TIP3 H127457 4.764 0.233 6.294 0.0940 -0.6750 2.4375 + 3770TIP3 H227458 4.773 0.142 6.173 1.4867 1.8265 0.5567 + 3771TIP3 OH227459 2.928 3.690 1.157 0.3477 -0.1659 0.4023 + 3771TIP3 H127460 2.951 3.664 1.246 -2.5935 -0.9379 1.0378 + 3771TIP3 H227461 2.841 3.730 1.165 -0.7530 -1.7536 -2.3074 + 3772TIP3 OH227462 1.074 2.800 0.965 -0.0734 0.3491 -0.4711 + 3772TIP3 H127463 1.059 2.874 1.023 0.6921 -0.5011 0.8617 + 3772TIP3 H227464 1.154 2.759 0.999 -0.8886 -1.5105 -0.7078 + 3773TIP3 OH227465 2.789 5.907 5.290 0.0358 0.1408 0.2015 + 3773TIP3 H127466 2.760 5.944 5.206 -1.7305 -0.2726 0.5800 + 3773TIP3 H227467 2.819 5.982 5.341 -0.1820 0.5769 -0.3027 + 3774TIP3 OH227468 4.144 0.276 0.864 0.3065 0.0131 -0.2180 + 3774TIP3 H127469 4.148 0.230 0.948 0.7083 1.7576 0.7749 + 3774TIP3 H227470 4.064 0.329 0.870 1.1090 1.2794 -0.2906 + 3775TIP3 OH227471 3.380 5.596 5.770 -0.1170 0.5156 0.1201 + 3775TIP3 H127472 3.421 5.601 5.684 -0.5828 1.0900 -0.0768 + 3775TIP3 H227473 3.444 5.635 5.829 1.0418 -1.6110 0.3722 + 3776TIP3 OH227474 0.651 6.646 5.339 0.0187 -0.0768 -0.1023 + 3776TIP3 H127475 0.695 6.616 5.259 2.4748 1.3049 0.6259 + 3776TIP3 H227476 0.680 6.586 5.407 -0.1187 0.1871 0.1931 + 3777TIP3 OH227477 4.171 2.210 6.020 0.9838 0.2173 -0.4566 + 3777TIP3 H127478 4.117 2.196 5.942 -0.1376 1.4698 0.0676 + 3777TIP3 H227479 4.171 2.124 6.064 -2.1087 0.5271 0.4303 + 3778TIP3 OH227480 1.925 3.413 5.261 0.1020 0.3881 0.1777 + 3778TIP3 H127481 1.839 3.405 5.220 -1.1850 -0.1208 2.7604 + 3778TIP3 H227482 1.974 3.338 5.229 -1.3720 -0.8655 0.7329 + 3779TIP3 OH227483 5.235 4.171 1.361 0.4369 0.0263 0.8273 + 3779TIP3 H127484 5.287 4.138 1.435 1.8233 1.5525 0.5959 + 3779TIP3 H227485 5.145 4.175 1.394 1.0735 0.9982 2.5725 + 3780TIP3 OH227486 5.461 4.525 4.902 -0.0104 -0.0891 -0.4063 + 3780TIP3 H127487 5.380 4.574 4.914 0.1657 -0.0784 0.9368 + 3780TIP3 H227488 5.479 4.530 4.809 -1.2106 0.4551 -0.6271 + 3781TIP3 OH227489 1.609 2.550 1.356 -0.1279 -0.5370 0.3135 + 3781TIP3 H127490 1.579 2.535 1.446 -0.1187 0.4783 0.5048 + 3781TIP3 H227491 1.697 2.585 1.367 0.3943 -1.6588 -0.1609 + 3782TIP3 OH227492 2.968 3.814 5.240 -0.6667 0.8226 -0.5960 + 3782TIP3 H127493 2.940 3.724 5.224 -1.0340 1.1484 -1.8987 + 3782TIP3 H227494 2.985 3.850 5.153 0.1739 1.7957 -0.0542 + 3783TIP3 OH227495 0.901 0.877 1.224 -0.3887 -0.3930 0.4436 + 3783TIP3 H127496 0.894 0.851 1.316 0.3018 -0.4947 0.4766 + 3783TIP3 H227497 0.921 0.971 1.227 -1.6539 -0.0994 0.3541 + 3784TIP3 OH227498 5.052 3.441 0.580 0.0223 -0.2271 0.2564 + 3784TIP3 H127499 4.988 3.496 0.627 0.0328 0.1365 -0.1447 + 3784TIP3 H227500 5.113 3.504 0.541 -1.0081 -0.3767 -1.7537 + 3785TIP3 OH227501 2.446 4.062 6.090 0.4011 0.3971 -0.7057 + 3785TIP3 H127502 2.379 3.996 6.068 -1.3680 1.7063 0.5019 + 3785TIP3 H227503 2.431 4.132 6.027 -0.3230 1.2986 0.4398 + 3786TIP3 OH227504 3.823 5.589 5.497 -0.4921 -0.2387 0.4691 + 3786TIP3 H127505 3.830 5.548 5.410 -1.7324 1.4267 -0.4745 + 3786TIP3 H227506 3.825 5.516 5.558 1.1456 -1.4288 -0.8993 + 3787TIP3 OH227507 0.246 2.865 5.163 0.0221 0.2087 0.8402 + 3787TIP3 H127508 0.260 2.900 5.075 0.5116 -1.2240 0.3101 + 3787TIP3 H227509 0.315 2.800 5.173 -1.3747 -1.2406 1.4022 + 3788TIP3 OH227510 3.135 1.737 1.702 -0.2415 0.2290 -0.3893 + 3788TIP3 H127511 3.136 1.795 1.625 0.0756 1.1442 0.2972 + 3788TIP3 H227512 3.067 1.773 1.758 0.2014 0.1429 0.2051 + 3789TIP3 OH227513 0.705 3.996 0.455 -0.1513 -0.0750 0.2397 + 3789TIP3 H127514 0.668 4.049 0.384 0.2957 0.4245 0.3733 + 3789TIP3 H227515 0.707 4.054 0.530 -1.5832 -0.9059 0.9645 + 3790TIP3 OH227516 2.359 2.590 0.839 0.3853 -0.2207 -0.1482 + 3790TIP3 H127517 2.269 2.603 0.810 -0.1371 -0.2052 1.3931 + 3790TIP3 H227518 2.412 2.625 0.768 -0.8030 -0.5877 -1.2651 + 3791TIP3 OH227519 5.196 6.058 5.302 0.7762 0.3692 0.1151 + 3791TIP3 H127520 5.170 6.136 5.253 -0.0095 -0.1390 -0.2964 + 3791TIP3 H227521 5.236 6.001 5.237 -1.7508 -1.0168 -0.3729 + 3792TIP3 OH227522 5.837 6.169 4.848 0.0916 -0.0618 0.1891 + 3792TIP3 H127523 5.883 6.158 4.765 2.3840 0.1233 1.3727 + 3792TIP3 H227524 5.768 6.233 4.829 0.7229 0.1573 -1.5048 + 3793TIP3 OH227525 0.605 4.656 0.616 -0.0183 0.1443 0.4978 + 3793TIP3 H127526 0.646 4.718 0.677 0.6084 0.5047 -0.2746 + 3793TIP3 H227527 0.529 4.703 0.583 0.8311 0.7940 -0.6015 + 3794TIP3 OH227528 2.186 6.605 5.625 -0.5372 0.1247 -0.3460 + 3794TIP3 H127529 2.223 6.691 5.640 -1.5583 0.7051 -0.9944 + 3794TIP3 H227530 2.231 6.548 5.687 -1.2787 1.5059 1.5736 + 3795TIP3 OH227531 3.943 6.703 0.932 0.3111 -0.4956 -0.6519 + 3795TIP3 H127532 4.025 6.734 0.971 0.3000 0.2592 -1.2036 + 3795TIP3 H227533 3.910 6.638 0.993 0.2980 0.6520 0.6001 + 3796TIP3 OH227534 4.964 4.092 4.462 0.1366 -0.5201 0.8546 + 3796TIP3 H127535 4.989 4.150 4.389 0.3890 0.0675 1.3973 + 3796TIP3 H227536 4.918 4.150 4.523 -2.0016 -1.4130 0.2026 + 3797TIP3 OH227537 4.408 0.196 6.221 -0.1013 -0.3274 -0.3755 + 3797TIP3 H127538 4.457 0.205 6.139 -0.2932 -0.0992 -0.4657 + 3797TIP3 H227539 4.352 0.273 6.225 -0.2739 -0.4607 -0.1489 + 3798TIP3 OH227540 5.768 3.703 0.535 -0.2443 -0.1060 0.0865 + 3798TIP3 H127541 5.701 3.758 0.494 0.0859 0.7196 0.6310 + 3798TIP3 H227542 5.765 3.726 0.628 -0.6358 -1.5889 0.4605 + 3799TIP3 OH227543 4.572 5.709 4.827 -0.0547 0.4542 -0.2811 + 3799TIP3 H127544 4.662 5.724 4.800 -0.1474 0.0829 -0.8245 + 3799TIP3 H227545 4.562 5.613 4.826 -0.0363 0.4164 1.1855 + 3800TIP3 OH227546 3.244 5.786 0.066 0.3080 -0.0682 0.0554 + 3800TIP3 H127547 3.321 5.746 0.107 -0.2958 -0.0074 1.2886 + 3800TIP3 H227548 3.214 5.851 0.130 0.5057 1.4887 -1.3383 + 3801TIP3 OH227549 1.977 2.628 5.272 0.4279 0.3822 -0.6834 + 3801TIP3 H127550 1.955 2.554 5.215 -0.3262 -0.9033 1.1943 + 3801TIP3 H227551 1.927 2.701 5.236 -1.4525 -0.8293 -0.6510 + 3802TIP3 OH227552 1.524 2.272 0.278 -0.0537 0.8879 -0.2502 + 3802TIP3 H127553 1.439 2.243 0.245 0.9159 -1.5411 -0.8186 + 3802TIP3 H227554 1.548 2.206 0.343 1.8240 0.9733 -0.7992 + 3803TIP3 OH227555 2.947 3.779 5.605 -0.5275 -0.0347 -0.8681 + 3803TIP3 H127556 2.908 3.726 5.535 -0.0770 -0.5141 -0.7669 + 3803TIP3 H227557 2.892 3.857 5.609 -0.7154 -0.1192 -1.5794 + 3804TIP3 OH227558 4.943 2.375 5.316 0.3123 -0.4442 -0.1106 + 3804TIP3 H127559 4.860 2.384 5.268 -0.1384 0.6453 0.8226 + 3804TIP3 H227560 5.002 2.436 5.272 -0.0138 0.3355 0.5136 + 3805TIP3 OH227561 5.283 1.584 1.158 0.5824 0.5427 0.1530 + 3805TIP3 H127562 5.330 1.506 1.187 0.2603 -0.3055 -1.4424 + 3805TIP3 H227563 5.295 1.647 1.228 -0.7716 -1.5424 2.4284 + 3806TIP3 OH227564 3.244 0.764 1.737 0.1945 -0.3327 0.1875 + 3806TIP3 H127565 3.305 0.690 1.732 -0.6693 -1.0337 -0.4240 + 3806TIP3 H227566 3.170 0.737 1.683 -0.5281 0.6289 0.6716 + 3807TIP3 OH227567 2.865 6.219 0.585 -0.3228 -0.9065 1.1232 + 3807TIP3 H127568 2.852 6.127 0.608 -0.5631 -0.4755 2.7778 + 3807TIP3 H227569 2.913 6.257 0.659 1.2899 -0.0576 -0.2642 + 3808TIP3 OH227570 4.242 0.202 4.718 0.2043 0.0757 -0.1074 + 3808TIP3 H127571 4.323 0.252 4.704 0.2506 0.0851 0.1933 + 3808TIP3 H227572 4.175 0.269 4.734 -0.2533 0.1831 -2.1526 + 3809TIP3 OH227573 1.337 3.333 5.773 -0.2442 0.0751 0.1272 + 3809TIP3 H127574 1.345 3.339 5.677 -2.7506 0.3382 -0.1329 + 3809TIP3 H227575 1.286 3.254 5.788 0.1602 0.0139 1.2586 + 3810TIP3 OH227576 3.542 1.230 5.465 -0.2779 -0.0836 -0.9240 + 3810TIP3 H127577 3.616 1.289 5.451 -0.7659 0.7842 0.0226 + 3810TIP3 H227578 3.486 1.242 5.388 0.0192 0.0711 -1.1161 + 3811TIP3 OH227579 3.551 6.654 1.746 0.6082 -0.5017 -0.2764 + 3811TIP3 H127580 3.463 6.679 1.774 1.6402 1.6188 1.4539 + 3811TIP3 H227581 3.572 6.714 1.675 1.2637 0.2470 0.5191 + 3812TIP3 OH227582 0.114 4.049 6.114 -0.5692 0.5084 -0.2506 + 3812TIP3 H127583 0.122 4.045 6.018 -0.2973 2.4820 -0.3608 + 3812TIP3 H227584 0.171 4.122 6.139 -1.0813 0.3812 1.3661 + 3813TIP3 OH227585 1.765 4.098 5.379 0.3266 -0.1415 0.3455 + 3813TIP3 H127586 1.683 4.077 5.335 1.0199 -1.2487 -0.4755 + 3813TIP3 H227587 1.833 4.070 5.317 1.3419 1.7609 0.5241 + 3814TIP3 OH227588 5.974 5.500 0.584 0.0422 0.3203 -0.1850 + 3814TIP3 H127589 6.037 5.555 0.538 0.6221 0.9564 1.2959 + 3814TIP3 H227590 6.024 5.460 0.655 -0.9064 -0.2577 0.1840 + 3815TIP3 OH227591 2.835 5.708 1.327 -0.6120 -0.1682 0.9591 + 3815TIP3 H127592 2.754 5.660 1.346 -0.9129 -0.5566 -1.1305 + 3815TIP3 H227593 2.902 5.640 1.322 -0.4260 -0.0028 1.1578 + 3816TIP3 OH227594 3.640 0.908 0.381 0.2236 0.1036 -0.5550 + 3816TIP3 H127595 3.596 0.971 0.324 0.3848 1.7978 1.0958 + 3816TIP3 H227596 3.652 0.830 0.326 -1.1835 1.0178 -2.2596 + 3817TIP3 OH227597 4.703 1.915 5.801 0.1898 -0.1876 0.4699 + 3817TIP3 H127598 4.729 1.924 5.893 0.3266 0.5613 0.3688 + 3817TIP3 H227599 4.761 1.975 5.754 -0.4305 0.0569 -0.0000 + 3818TIP3 OH227600 1.752 1.181 5.036 0.1969 -0.4220 -0.4556 + 3818TIP3 H127601 1.693 1.155 5.107 0.3114 0.4535 -0.0248 + 3818TIP3 H227602 1.693 1.208 4.965 0.0658 0.2134 -0.1150 + 3819TIP3 OH227603 6.180 3.598 0.072 0.1349 -0.1833 0.5320 + 3819TIP3 H127604 6.175 3.519 0.019 1.3927 0.5260 -0.7315 + 3819TIP3 H227605 6.149 3.572 0.158 -0.2900 -1.8271 -0.0895 + 3820TIP3 OH227606 2.178 6.687 1.173 0.4754 -0.5215 -0.5374 + 3820TIP3 H127607 2.239 6.760 1.169 1.2611 -1.2173 -2.5725 + 3820TIP3 H227608 2.230 6.614 1.209 0.4647 -0.7713 -1.0286 + 3821TIP3 OH227609 1.087 2.751 0.452 0.0314 0.2160 0.2846 + 3821TIP3 H127610 1.011 2.727 0.399 0.8573 0.6286 -1.1345 + 3821TIP3 H227611 1.077 2.700 0.532 -0.6689 -1.3094 -0.7241 + 3822TIP3 OH227612 6.604 6.276 0.508 -0.4850 -0.0927 -0.3043 + 3822TIP3 H127613 6.625 6.312 0.594 -0.2282 -0.5852 -0.1588 + 3822TIP3 H227614 6.512 6.297 0.494 -0.9699 -1.3899 0.7746 + 3823TIP3 OH227615 6.226 4.785 0.243 0.2862 -0.1160 -0.1586 + 3823TIP3 H127616 6.191 4.720 0.182 0.9235 -0.8640 0.2453 + 3823TIP3 H227617 6.262 4.733 0.315 0.0252 0.7253 0.6048 + 3824TIP3 OH227618 6.849 3.128 6.168 0.5587 -1.0357 -0.2752 + 3824TIP3 H127619 0.019 3.152 6.130 0.6416 -2.9228 -1.4552 + 3824TIP3 H227620 6.785 3.161 6.105 0.2389 1.7344 1.3555 + 3825TIP3 OH227621 4.857 1.754 0.740 -0.7670 -0.6389 -0.2582 + 3825TIP3 H127622 4.849 1.829 0.799 -4.1771 -1.1739 0.1197 + 3825TIP3 H227623 4.912 1.692 0.788 0.3285 0.7279 0.3309 + 3826TIP3 OH227624 0.304 0.006 6.038 0.4761 0.0211 0.5316 + 3826TIP3 H127625 0.271 6.838 6.072 -0.0296 -0.1528 -0.3477 + 3826TIP3 H227626 0.237 0.035 5.976 0.8557 0.8700 0.4982 + 3827TIP3 OH227627 5.926 0.080 5.947 0.2584 -0.0249 -0.1810 + 3827TIP3 H127628 5.928 0.030 6.028 2.1083 -1.0508 -0.8077 + 3827TIP3 H227629 6.012 0.066 5.907 -0.1769 1.4002 -1.7546 + 3828TIP3 OH227630 2.695 1.505 0.039 0.0921 0.1602 0.2379 + 3828TIP3 H127631 2.621 1.475 0.093 1.3195 -0.5400 1.5868 + 3828TIP3 H227632 2.688 1.454 6.370 -1.9689 1.4526 -0.5011 + 3829TIP3 OH227633 6.508 2.776 5.631 0.0747 -0.0593 -0.2819 + 3829TIP3 H127634 6.430 2.823 5.661 -0.3127 -0.7126 -0.2583 + 3829TIP3 H227635 6.535 2.823 5.552 0.2915 0.8186 0.2968 + 3830TIP3 OH227636 6.189 6.789 5.435 0.0752 -0.4538 -0.2028 + 3830TIP3 H127637 6.113 6.777 5.492 -0.7218 0.5585 -1.0153 + 3830TIP3 H227638 6.168 6.738 5.357 -0.1967 0.5580 -0.8049 + 3831TIP3 OH227639 2.198 3.426 5.453 -0.4589 0.1718 -0.1753 + 3831TIP3 H127640 2.108 3.441 5.425 -1.1131 -1.0658 1.1258 + 3831TIP3 H227641 2.194 3.429 5.549 0.1578 -3.1839 0.0968 + 3832TIP3 OH227642 6.878 0.159 0.111 -0.2998 0.1847 0.0286 + 3832TIP3 H127643 6.812 0.221 0.080 1.2745 0.8499 -2.1852 + 3832TIP3 H227644 0.040 0.212 0.128 0.2643 -0.8308 0.7538 + 3833TIP3 OH227645 1.770 4.108 6.058 0.0836 0.2591 0.6047 + 3833TIP3 H127646 1.818 4.064 6.128 1.1697 -0.8017 -0.7523 + 3833TIP3 H227647 1.784 4.053 5.981 -0.0795 2.0122 -0.7349 + 3834TIP3 OH227648 2.366 4.345 0.989 -0.0532 -0.5286 0.5012 + 3834TIP3 H127649 2.337 4.435 1.002 -0.9257 -0.7660 0.2958 + 3834TIP3 H227650 2.288 4.292 1.007 -0.2569 -1.0915 -1.7443 + 3835TIP3 OH227651 0.980 4.029 1.351 0.2637 -0.2649 -0.2693 + 3835TIP3 H127652 1.034 4.104 1.325 0.1101 -0.4585 -1.1684 + 3835TIP3 H227653 0.891 4.062 1.348 0.2921 -0.0273 0.9409 + 3836TIP3 OH227654 5.024 0.957 0.495 -0.5292 0.7530 -0.2641 + 3836TIP3 H127655 5.088 0.950 0.566 -0.3890 1.3192 -0.3291 + 3836TIP3 H227656 4.946 0.913 0.528 -0.1290 0.1212 -0.1552 + 3837TIP3 OH227657 5.562 6.089 5.219 0.3968 -0.2298 0.0334 + 3837TIP3 H127658 5.596 6.080 5.130 -0.7958 -0.4002 -0.4234 + 3837TIP3 H227659 5.513 6.171 5.218 -0.7656 -0.8983 0.1288 + 3838TIP3 OH227660 3.161 2.912 0.911 -0.6768 -0.1652 0.0023 + 3838TIP3 H127661 3.133 2.838 0.857 0.6171 0.9128 -2.2833 + 3838TIP3 H227662 3.106 2.985 0.881 1.4525 0.9372 -1.4622 + 3839TIP3 OH227663 4.816 6.788 1.376 0.0815 0.3915 0.0375 + 3839TIP3 H127664 4.859 6.706 1.400 2.4333 0.8800 -2.0499 + 3839TIP3 H227665 4.870 6.856 1.419 -0.6096 0.9274 0.0717 + 3840TIP3 OH227666 6.519 4.614 5.988 0.3410 -0.5189 0.7319 + 3840TIP3 H127667 6.604 4.622 5.944 0.6382 0.7372 1.4677 + 3840TIP3 H227668 6.455 4.625 5.918 0.6669 -3.9392 -0.2891 + 3841TIP3 OH227669 4.105 4.094 1.361 0.5345 -0.3290 -0.0250 + 3841TIP3 H127670 4.124 4.179 1.320 0.1048 0.2292 0.9115 + 3841TIP3 H227671 4.189 4.048 1.359 0.7406 0.0523 -0.6704 + 3842TIP3 OH227672 2.269 1.931 5.893 -0.2735 0.6345 -0.7822 + 3842TIP3 H127673 2.324 1.902 5.820 0.9533 1.6149 -0.2885 + 3842TIP3 H227674 2.313 2.009 5.927 -1.0924 0.4996 0.6870 + 3843TIP3 OH227675 0.510 3.593 0.564 1.1237 0.2856 -0.0532 + 3843TIP3 H127676 0.448 3.612 0.494 -0.5295 2.3194 1.8260 + 3843TIP3 H227677 0.572 3.666 0.562 4.1685 -2.0697 -2.3939 + 3844TIP3 OH227678 0.169 0.064 0.719 0.5218 0.5094 -0.1948 + 3844TIP3 H127679 0.132 0.040 0.635 0.5819 0.5440 -0.2312 + 3844TIP3 H227680 0.102 0.040 0.783 -0.2364 1.9933 -0.3828 + 3845TIP3 OH227681 5.015 2.795 6.356 0.1130 -0.2179 0.1289 + 3845TIP3 H127682 5.095 2.750 6.386 -0.1652 0.5315 2.1617 + 3845TIP3 H227683 4.954 2.784 0.017 -0.8583 1.1859 -0.4470 + 3846TIP3 OH227684 5.358 2.645 6.209 -0.2946 -0.0620 0.5750 + 3846TIP3 H127685 5.303 2.649 6.288 2.0766 -0.6354 2.3685 + 3846TIP3 H227686 5.362 2.552 6.187 2.0293 -0.4211 2.1331 + 3847TIP3 OH227687 2.489 2.920 5.251 0.5469 -0.1301 0.2269 + 3847TIP3 H127688 2.410 2.887 5.209 1.6016 -0.9588 -1.1860 + 3847TIP3 H227689 2.525 2.983 5.189 1.2835 -0.1622 0.6088 + 3848TIP3 OH227690 3.285 0.326 0.344 -0.0285 -0.4202 -0.3040 + 3848TIP3 H127691 3.372 0.320 0.383 -0.5218 0.9009 1.0988 + 3848TIP3 H227692 3.225 0.321 0.418 -1.0717 0.4117 -1.0669 + 3849TIP3 OH227693 1.147 5.833 4.463 -0.2106 -0.2921 -0.4787 + 3849TIP3 H127694 1.151 5.739 4.484 1.7025 -0.3500 -0.9104 + 3849TIP3 H227695 1.056 5.857 4.479 -0.1993 -1.6330 2.2164 + 3850TIP3 OH227696 4.935 3.127 5.813 0.2495 -0.3138 -0.0402 + 3850TIP3 H127697 4.940 3.220 5.789 -1.0099 -0.0291 0.6949 + 3850TIP3 H227698 4.850 3.098 5.781 0.1490 -0.9037 0.7308 + 3851TIP3 OH227699 5.604 0.004 0.368 -0.3230 -0.0654 0.9308 + 3851TIP3 H127700 5.612 6.823 0.367 -0.4815 -0.1075 -1.2786 + 3851TIP3 H227701 5.677 0.035 0.315 -0.3138 1.0647 1.5714 + 3852TIP3 OH227702 6.613 2.201 0.489 -0.0567 0.4497 0.6951 + 3852TIP3 H127703 6.693 2.214 0.540 0.7022 -1.2584 0.0279 + 3852TIP3 H227704 6.644 2.162 0.407 -1.4734 0.8822 -0.0640 + 3853TIP3 OH227705 3.942 1.320 5.072 -0.2946 -0.1351 -0.1056 + 3853TIP3 H127706 3.867 1.313 5.013 -0.7956 1.2389 0.3336 + 3853TIP3 H227707 3.968 1.412 5.067 -0.3416 0.0210 1.7787 + 3854TIP3 OH227708 5.297 2.946 4.813 -0.6435 -0.3034 -0.2697 + 3854TIP3 H127709 5.347 2.907 4.741 -1.2187 0.8901 -1.3712 + 3854TIP3 H227710 5.213 2.968 4.773 -1.1740 -0.0893 0.9293 + 3855TIP3 OH227711 5.271 4.666 0.655 -0.0384 -0.4303 0.3448 + 3855TIP3 H127712 5.282 4.665 0.750 -0.0267 -1.5420 0.3440 + 3855TIP3 H227713 5.176 4.673 0.643 -0.1733 -1.7915 0.4702 + 3856TIP3 OH227714 1.772 5.578 1.005 0.0924 -0.2378 0.0501 + 3856TIP3 H127715 1.721 5.655 1.028 0.4998 0.3349 -0.9315 + 3856TIP3 H227716 1.723 5.505 1.043 -0.4518 0.4615 0.7368 + 3857TIP3 OH227717 0.445 6.175 1.374 -0.0040 -0.4074 -0.0463 + 3857TIP3 H127718 0.434 6.269 1.357 -1.5889 -0.8987 -2.2091 + 3857TIP3 H227719 0.509 6.147 1.309 1.3204 -0.6705 1.3297 + 3858TIP3 OH227720 0.612 3.841 0.643 -0.5389 -0.3359 -0.0076 + 3858TIP3 H127721 0.697 3.800 0.660 -1.6426 -3.2825 -0.8426 + 3858TIP3 H227722 0.622 3.880 0.556 0.2110 0.2250 0.3112 + 3859TIP3 OH227723 3.402 0.910 2.243 0.2364 -0.1601 -0.2058 + 3859TIP3 H127724 3.340 0.851 2.199 -3.6461 3.1773 0.1778 + 3859TIP3 H227725 3.417 0.869 2.329 0.5009 -2.1983 -1.1603 + 3860TIP3 OH227726 2.976 0.979 1.156 0.3533 -0.6432 -0.1414 + 3860TIP3 H127727 2.954 0.942 1.242 -0.2451 -1.0255 -0.4531 + 3860TIP3 H227728 3.028 1.057 1.176 -0.4794 -0.2579 0.6020 + 3861TIP3 OH227729 1.259 3.865 1.302 -0.0892 -0.3775 0.5853 + 3861TIP3 H127730 1.199 3.929 1.340 1.4689 1.4051 0.1718 + 3861TIP3 H227731 1.258 3.883 1.208 -0.6884 -1.9510 0.2501 + 3862TIP3 OH227732 3.099 5.776 1.017 -0.6093 0.4830 -0.1092 + 3862TIP3 H127733 3.056 5.793 1.101 -0.3235 0.0304 0.1391 + 3862TIP3 H227734 3.184 5.819 1.025 -0.1192 -0.5248 0.2941 + 3863TIP3 OH227735 6.289 1.326 5.618 -0.3244 0.6264 -0.7138 + 3863TIP3 H127736 6.206 1.279 5.610 -1.2968 2.1728 -0.1285 + 3863TIP3 H227737 6.323 1.332 5.529 -0.0988 -1.2316 -0.7962 + 3864TIP3 OH227738 0.034 5.135 0.279 0.1398 0.6533 -0.2956 + 3864TIP3 H127739 0.019 5.083 0.358 0.4032 0.1688 -0.5586 + 3864TIP3 H227740 0.104 5.089 0.233 -1.6461 -0.4526 -2.0507 + 3865TIP3 OH227741 3.036 3.019 5.514 -0.2235 -0.2081 -0.0226 + 3865TIP3 H127742 3.041 3.005 5.420 -0.4722 -1.8694 0.1895 + 3865TIP3 H227743 3.032 3.114 5.524 1.4844 0.0912 -1.5993 + 3866TIP3 OH227744 2.763 6.015 6.313 -0.4034 -0.0075 0.1067 + 3866TIP3 H127745 2.842 5.961 6.305 -0.3923 0.1627 -1.0448 + 3866TIP3 H227746 2.795 6.098 6.348 0.0435 0.3049 -1.0069 + 3867TIP3 OH227747 3.258 4.499 6.299 -0.5335 0.5893 -0.4374 + 3867TIP3 H127748 3.171 4.464 6.280 -0.9444 1.0347 0.6056 + 3867TIP3 H227749 3.289 4.448 6.374 -1.0407 2.2452 0.9508 + 3868TIP3 OH227750 1.701 3.706 5.533 -0.5888 -0.7234 -0.1302 + 3868TIP3 H127751 1.633 3.703 5.466 -1.0183 1.3137 0.1494 + 3868TIP3 H227752 1.783 3.707 5.484 -0.7827 -2.0722 -0.5082 + 3869TIP3 OH227753 3.682 6.833 1.570 0.0004 -0.0238 -0.0055 + 3869TIP3 H127754 3.610 6.895 1.558 1.4970 1.7934 -0.1426 + 3869TIP3 H227755 3.751 6.885 1.612 2.1329 -0.9740 -2.1002 + 3870TIP3 OH227756 0.830 4.496 0.583 -0.5554 0.2836 0.5797 + 3870TIP3 H127757 0.873 4.513 0.667 1.3019 1.1961 -0.4856 + 3870TIP3 H227758 0.754 4.554 0.583 0.4190 1.6144 0.9220 + 3871TIP3 OH227759 6.355 5.769 5.523 -0.1125 -0.2008 -0.3039 + 3871TIP3 H127760 6.319 5.720 5.450 3.0299 -3.5290 0.1109 + 3871TIP3 H227761 6.314 5.731 5.601 0.7880 -0.7843 -0.0943 + 3872TIP3 OH227762 1.755 0.629 0.908 0.3133 0.4925 0.1316 + 3872TIP3 H127763 1.740 0.661 0.997 -0.3763 0.4704 0.0271 + 3872TIP3 H227764 1.724 0.700 0.852 -3.4057 -1.1520 -0.1561 + 3873TIP3 OH227765 4.958 5.491 5.093 -0.2968 -0.0401 0.0032 + 3873TIP3 H127766 4.960 5.416 5.153 0.1455 0.6641 0.8906 + 3873TIP3 H227767 4.893 5.467 5.027 -1.5589 -0.3949 1.3407 + 3874TIP3 OH227768 4.191 6.745 1.090 0.1155 0.0742 0.0996 + 3874TIP3 H127769 4.196 6.832 1.130 2.7077 0.4958 -0.9316 + 3874TIP3 H227770 4.214 6.684 1.160 -0.4511 0.3295 0.5115 + 3875TIP3 OH227771 5.221 6.033 5.887 0.2947 0.0535 -0.2668 + 3875TIP3 H127772 5.277 5.962 5.918 -1.2778 -1.7635 -1.3885 + 3875TIP3 H227773 5.278 6.084 5.828 1.3428 -0.4785 0.2583 + 3876TIP3 OH227774 3.484 5.638 4.822 -0.1907 -0.1735 -0.6481 + 3876TIP3 H127775 3.573 5.657 4.850 -1.0558 1.3554 1.2519 + 3876TIP3 H227776 3.436 5.623 4.903 -1.9736 0.4805 -1.5380 + 3877TIP3 OH227777 4.407 2.265 1.243 -0.3207 0.7215 0.2172 + 3877TIP3 H127778 4.373 2.177 1.260 -0.2640 0.5080 -0.7107 + 3877TIP3 H227779 4.486 2.271 1.296 1.8072 -1.1982 -2.4290 + 3878TIP3 OH227780 0.495 0.128 0.554 0.3094 -0.1137 -0.2483 + 3878TIP3 H127781 0.421 0.117 0.495 0.2303 0.5520 -0.2704 + 3878TIP3 H227782 0.471 0.201 0.611 1.3274 0.7343 -0.8667 + 3879TIP3 OH227783 3.457 3.685 0.574 -0.0875 -0.0750 0.6172 + 3879TIP3 H127784 3.419 3.724 0.653 -0.0125 -0.5952 0.9111 + 3879TIP3 H227785 3.394 3.706 0.505 0.4665 1.4869 0.5550 + 3880TIP3 OH227786 4.185 6.761 6.093 -0.0934 -0.7035 -0.4821 + 3880TIP3 H127787 4.209 6.692 6.031 -2.2724 -1.2905 -0.7703 + 3880TIP3 H227788 4.100 6.733 6.128 -0.6377 1.4083 0.0347 + 3881TIP3 OH227789 4.476 0.338 4.690 -0.0946 -0.1224 -0.0564 + 3881TIP3 H127790 4.543 0.279 4.725 1.2939 0.5294 -1.5161 + 3881TIP3 H227791 4.494 0.422 4.732 0.6823 0.3057 -1.1925 + 3882TIP3 OH227792 4.218 0.998 5.523 -0.0062 -0.1671 0.4929 + 3882TIP3 H127793 4.140 1.020 5.471 0.7830 0.8775 -0.2922 + 3882TIP3 H227794 4.274 0.949 5.463 0.2922 -0.2052 0.7984 + 3883TIP3 OH227795 6.659 2.893 1.703 0.1894 0.1756 0.5046 + 3883TIP3 H127796 6.692 2.852 1.783 1.1573 0.8531 0.4647 + 3883TIP3 H227797 6.729 2.951 1.675 -0.1681 0.0085 -0.8026 + 3884TIP3 OH227798 1.012 6.205 5.846 -0.4956 -0.1033 0.9851 + 3884TIP3 H127799 1.082 6.140 5.850 0.7937 1.0323 -1.0978 + 3884TIP3 H227800 0.950 6.169 5.782 -0.4733 0.0920 0.8532 + 3885TIP3 OH227801 5.281 3.668 5.340 0.9851 -0.3222 -0.6268 + 3885TIP3 H127802 5.186 3.678 5.335 0.8458 -1.3870 -0.2781 + 3885TIP3 H227803 5.303 3.608 5.269 1.5742 0.8873 -1.5144 + 3886TIP3 OH227804 2.655 2.157 5.889 -0.5279 0.2214 -0.3059 + 3886TIP3 H127805 2.586 2.155 5.823 -2.3137 2.4212 1.3134 + 3886TIP3 H227806 2.657 2.248 5.919 0.8231 -0.4834 2.0102 + 3887TIP3 OH227807 5.897 1.975 5.411 -0.4619 0.7899 0.4726 + 3887TIP3 H127808 5.939 1.893 5.436 -0.9864 0.1225 -0.7570 + 3887TIP3 H227809 5.937 2.041 5.468 2.5289 0.2721 -0.8320 + 3888TIP3 OH227810 0.334 3.650 6.151 -0.0603 -0.5295 0.1919 + 3888TIP3 H127811 0.281 3.634 6.072 1.6931 -0.5704 -1.0187 + 3888TIP3 H227812 0.383 3.569 6.164 0.7692 0.0044 0.4498 + 3889TIP3 OH227813 2.309 0.361 0.304 -0.1415 -0.1996 -0.0773 + 3889TIP3 H127814 2.273 0.448 0.319 -0.2928 -0.1912 -0.4850 + 3889TIP3 H227815 2.395 0.377 0.264 0.2364 -0.2242 0.6864 + 3890TIP3 OH227816 4.888 5.816 4.655 0.3077 -0.2530 0.2185 + 3890TIP3 H127817 4.927 5.890 4.608 -2.2861 0.7611 -0.4635 + 3890TIP3 H227818 4.900 5.837 4.747 1.4069 -0.0483 0.0532 + 3891TIP3 OH227819 4.411 0.132 1.038 -0.8485 -0.0093 0.8345 + 3891TIP3 H127820 4.460 0.087 1.107 -0.2327 -0.2957 0.2205 + 3891TIP3 H227821 4.319 0.122 1.063 -0.7861 -2.2256 0.3658 + 3892TIP3 OH227822 2.432 6.700 6.377 0.0478 -0.9762 0.0459 + 3892TIP3 H127823 2.514 6.731 0.005 -1.1959 1.3620 0.9441 + 3892TIP3 H227824 2.433 6.736 6.289 -1.0043 1.0344 0.8085 + 3893TIP3 OH227825 0.997 2.379 0.336 0.2948 -0.1691 -0.0961 + 3893TIP3 H127826 1.067 2.380 0.402 -1.3259 0.4398 1.6958 + 3893TIP3 H227827 1.026 2.443 0.270 1.5159 -0.0686 0.5083 + 3894TIP3 OH227828 0.132 1.309 0.211 0.5574 0.1851 -0.0087 + 3894TIP3 H127829 0.089 1.296 0.295 1.9516 0.4429 0.7707 + 3894TIP3 H227830 0.086 1.384 0.173 -1.3532 -1.1045 -0.3833 + 3895TIP3 OH227831 3.339 1.723 1.868 -0.0336 -0.3649 0.2185 + 3895TIP3 H127832 3.268 1.739 1.805 -1.6613 -2.9937 1.2430 + 3895TIP3 H227833 3.400 1.665 1.822 0.5140 0.3873 -0.0228 + 3896TIP3 OH227834 6.641 6.830 5.626 0.3247 -0.2539 -0.0552 + 3896TIP3 H127835 6.722 6.786 5.602 1.0118 1.5430 -1.2034 + 3896TIP3 H227836 6.574 6.786 5.573 1.0081 0.1163 -1.2597 + 3897TIP3 OH227837 4.098 5.557 1.257 0.0598 0.2598 -0.0097 + 3897TIP3 H127838 4.106 5.642 1.301 -0.7519 0.5947 -0.4718 + 3897TIP3 H227839 4.159 5.500 1.303 1.6045 1.4269 -0.5114 + 3898TIP3 OH227840 1.075 3.305 6.283 -0.1063 0.2412 0.4128 + 3898TIP3 H127841 1.150 3.338 6.333 0.7951 -0.4430 -0.4608 + 3898TIP3 H227842 1.067 3.366 6.209 0.8749 -0.8118 -0.6010 + 3899TIP3 OH227843 0.293 6.219 5.217 0.2960 0.0195 0.6769 + 3899TIP3 H127844 0.272 6.125 5.224 1.3082 -0.1860 1.1515 + 3899TIP3 H227845 0.361 6.223 5.150 1.3144 0.2172 1.6857 + 3900TIP3 OH227846 1.279 4.050 0.658 -0.6792 0.0252 -0.5358 + 3900TIP3 H127847 1.189 4.019 0.644 -0.5608 -0.7450 0.3357 + 3900TIP3 H227848 1.303 4.017 0.745 -0.1283 1.6097 -0.0397 + 3901TIP3 OH227849 6.878 2.098 6.389 -0.1029 -0.0710 0.4641 + 3901TIP3 H127850 6.785 2.098 0.000 -0.3269 2.4638 -0.1621 + 3901TIP3 H227851 6.880 2.123 6.297 1.1558 -2.0944 -0.1164 + 3902TIP3 OH227852 3.028 5.846 0.317 -0.0380 -0.0111 -0.3387 + 3902TIP3 H127853 3.005 5.843 0.409 2.9508 0.0041 0.5335 + 3902TIP3 H227854 3.060 5.935 0.302 -1.9631 0.5013 -1.8797 + 3903TIP3 OH227855 5.977 2.226 5.181 0.0864 0.2413 -0.0641 + 3903TIP3 H127856 5.881 2.234 5.187 0.1711 0.2880 2.2123 + 3903TIP3 H227857 5.992 2.135 5.158 -0.5089 0.3520 -0.9192 + 3904TIP3 OH227858 6.688 5.815 0.491 0.2667 0.2431 -0.4902 + 3904TIP3 H127859 6.708 5.728 0.526 -0.0777 -0.1512 -1.2621 + 3904TIP3 H227860 6.738 5.875 0.547 -0.0914 -0.3806 0.5410 + 3905TIP3 OH227861 1.837 1.317 6.118 0.3350 0.9865 -0.7399 + 3905TIP3 H127862 1.931 1.308 6.135 0.3551 -0.0996 -1.3129 + 3905TIP3 H227863 1.804 1.228 6.124 -0.8631 1.4736 0.4796 + 3906TIP3 OH227864 3.054 6.762 6.111 0.4114 0.0411 -0.5279 + 3906TIP3 H127865 2.982 6.734 6.054 0.1694 1.1289 -0.7799 + 3906TIP3 H227866 3.050 6.858 6.110 1.7167 0.1244 -0.3643 + 3907TIP3 OH227867 4.388 3.163 0.388 0.3430 -0.0152 0.1412 + 3907TIP3 H127868 4.372 3.242 0.440 -0.2837 -0.2892 0.3784 + 3907TIP3 H227869 4.353 3.184 0.301 -0.5356 -0.2999 0.4180 + 3908TIP3 OH227870 5.020 2.942 5.636 -0.8074 0.1681 0.0556 + 3908TIP3 H127871 5.018 3.021 5.689 1.6536 0.2025 0.2309 + 3908TIP3 H227872 4.982 2.874 5.691 -1.8905 0.9763 0.3309 + 3909TIP3 OH227873 5.958 5.983 0.127 -0.2254 0.1612 -0.1493 + 3909TIP3 H127874 5.952 5.923 0.202 0.0025 0.5021 0.1423 + 3909TIP3 H227875 5.879 5.965 0.076 -0.8297 0.5376 0.6366 + 3910TIP3 OH227876 5.336 4.091 5.752 0.2412 -0.5283 -0.1743 + 3910TIP3 H127877 5.417 4.113 5.706 1.0486 -3.7058 -0.4986 + 3910TIP3 H227878 5.267 4.108 5.687 1.0636 -1.6601 -1.4003 + 3911TIP3 OH227879 2.758 1.794 1.563 -0.4588 -0.1545 -0.5349 + 3911TIP3 H127880 2.703 1.872 1.575 1.1272 1.0621 -0.7192 + 3911TIP3 H227881 2.814 1.792 1.640 1.3861 0.5387 -1.7736 + 3912TIP3 OH227882 0.398 2.463 0.185 0.7550 0.5716 -1.0000 + 3912TIP3 H127883 0.333 2.497 0.125 -0.4034 2.1549 1.0300 + 3912TIP3 H227884 0.348 2.409 0.247 1.5554 0.7768 -0.1489 + 3913TIP3 OH227885 3.686 2.793 0.875 0.2412 0.3613 -0.1758 + 3913TIP3 H127886 3.621 2.843 0.826 -0.0568 0.4584 0.3144 + 3913TIP3 H227887 3.670 2.815 0.967 -0.1123 -0.8683 0.0803 + 3914TIP3 OH227888 2.673 4.087 4.995 -0.3026 0.0308 -0.2398 + 3914TIP3 H127889 2.665 4.017 4.930 -0.0151 0.0236 -0.2698 + 3914TIP3 H227890 2.761 4.077 5.030 -0.4573 0.0336 0.1550 + 3915TIP3 OH227891 5.173 3.302 1.529 -0.3608 -0.1325 -0.4254 + 3915TIP3 H127892 5.170 3.306 1.625 -1.6793 -0.9798 -0.4046 + 3915TIP3 H227893 5.082 3.288 1.503 -0.1218 0.7874 -1.8499 + 3916TIP3 OH227894 2.487 3.014 0.058 -0.0470 0.0253 -0.7930 + 3916TIP3 H127895 2.454 3.103 0.046 1.9203 0.6869 -1.6528 + 3916TIP3 H227896 2.456 2.966 6.394 -0.3758 0.2058 -0.7738 + 3917TIP3 OH227897 5.453 4.172 6.142 0.0078 0.4237 0.2501 + 3917TIP3 H127898 5.400 4.093 6.134 0.8419 -0.2188 0.8850 + 3917TIP3 H227899 5.477 4.194 6.052 1.1088 -0.9914 0.1643 + 3918TIP3 OH227900 4.184 0.771 0.178 -0.2189 0.5616 0.4936 + 3918TIP3 H127901 4.247 0.832 0.216 0.0718 0.5257 0.0811 + 3918TIP3 H227902 4.223 0.746 0.094 0.9026 -2.0789 1.6774 + 3919TIP3 OH227903 5.813 0.827 5.516 0.4336 0.4272 -0.7536 + 3919TIP3 H127904 5.747 0.878 5.470 -0.2935 -1.2814 -1.7250 + 3919TIP3 H227905 5.895 0.848 5.471 0.5378 2.3073 0.2414 + 3920TIP3 OH227906 6.399 3.390 0.446 0.3289 -0.6023 -0.0522 + 3920TIP3 H127907 6.406 3.484 0.459 2.1734 -0.5044 -1.3696 + 3920TIP3 H227908 6.471 3.353 0.496 1.8004 -0.9476 -2.2537 + 3921TIP3 OH227909 4.506 2.540 0.734 0.1658 0.0651 0.0487 + 3921TIP3 H127910 4.565 2.584 0.673 0.6055 0.3513 0.6686 + 3921TIP3 H227911 4.520 2.447 0.719 -0.9534 0.0855 -1.4541 + 3922TIP3 OH227912 3.864 2.425 0.019 0.5165 0.3277 0.5333 + 3922TIP3 H127913 3.863 2.442 0.113 2.0750 1.3869 0.4051 + 3922TIP3 H227914 3.831 2.506 6.392 -1.0722 -0.4597 0.1712 + 3923TIP3 OH227915 3.320 1.119 6.391 0.5839 0.0951 -0.4124 + 3923TIP3 H127916 3.270 1.190 6.351 -0.8113 -0.6846 -0.1329 + 3923TIP3 H227917 3.354 1.069 6.317 -2.4492 -1.6670 -0.7743 + 3924TIP3 OH227918 4.671 6.817 5.362 0.8570 0.3064 0.0012 + 3924TIP3 H127919 4.648 6.789 5.451 2.6574 -0.4020 0.2800 + 3924TIP3 H227920 4.711 6.740 5.322 1.1190 0.9600 -1.0189 + 3925TIP3 OH227921 2.311 6.760 1.498 -0.3995 -0.1497 -0.0186 + 3925TIP3 H127922 2.274 6.801 1.576 -0.2022 -0.8116 0.4200 + 3925TIP3 H227923 2.311 6.830 1.432 0.2738 0.6693 0.8279 + 3926TIP3 OH227924 5.715 4.541 5.043 -0.4561 0.1665 -0.2403 + 3926TIP3 H127925 5.701 4.608 4.976 -2.4496 0.9800 0.8895 + 3926TIP3 H227926 5.670 4.464 5.010 1.2276 -0.4542 -1.2102 + 3927TIP3 OH227927 6.059 5.750 6.167 0.2609 0.6108 -0.0440 + 3927TIP3 H127928 6.007 5.818 6.125 1.7903 0.7408 -1.8110 + 3927TIP3 H227929 6.076 5.686 6.098 0.3417 -0.7044 1.1440 + 3928TIP3 OH227930 6.860 3.076 1.677 0.3810 -0.5844 -0.3304 + 3928TIP3 H127931 0.037 3.052 1.687 0.5320 0.4597 1.1563 + 3928TIP3 H227932 6.861 3.170 1.660 -0.4254 -0.3267 0.8838 + 3929TIP3 OH227933 2.505 5.446 4.843 -1.1899 -0.1620 -1.1305 + 3929TIP3 H127934 2.592 5.421 4.875 -1.9846 -1.8524 -0.1681 + 3929TIP3 H227935 2.477 5.371 4.791 -2.3414 0.0918 -0.8883 + 3930TIP3 OH227936 1.800 2.159 0.185 0.1140 0.3519 -0.2015 + 3930TIP3 H127937 1.761 2.173 0.099 0.5449 1.2144 -0.2695 + 3930TIP3 H227938 1.729 2.122 0.239 -0.6453 1.4014 -0.4587 + 3931TIP3 OH227939 2.982 5.627 6.096 -0.2922 0.4263 0.5559 + 3931TIP3 H127940 2.945 5.708 6.061 1.1908 0.8080 -0.2392 + 3931TIP3 H227941 3.070 5.652 6.125 0.5221 -1.0585 -0.4869 + 3932TIP3 OH227942 6.320 5.489 4.311 -0.1153 -0.0905 -0.1940 + 3932TIP3 H127943 6.247 5.538 4.272 -0.6982 -0.6069 0.2199 + 3932TIP3 H227944 6.355 5.548 4.378 -0.3720 0.0276 -0.1622 + 3933TIP3 OH227945 0.287 5.156 5.415 -0.4159 -0.9302 -0.0457 + 3933TIP3 H127946 0.342 5.102 5.473 0.0241 -0.5450 -0.1001 + 3933TIP3 H227947 0.300 5.245 5.446 -0.4166 -0.7543 -0.5483 + 3934TIP3 OH227948 4.380 2.243 1.771 0.2647 0.5174 0.2303 + 3934TIP3 H127949 4.439 2.171 1.747 -0.0860 0.0845 0.6371 + 3934TIP3 H227950 4.393 2.308 1.702 0.5644 0.0492 -0.1698 + 3935TIP3 OH227951 4.385 3.948 0.212 0.3374 0.6037 -0.0965 + 3935TIP3 H127952 4.415 3.935 0.122 -0.0264 -0.7228 -0.0463 + 3935TIP3 H227953 4.332 4.028 0.208 1.0576 1.0576 -0.8650 + 3936TIP3 OH227954 5.484 1.879 0.643 0.1270 -0.1460 -0.5907 + 3936TIP3 H127955 5.393 1.850 0.636 -0.0477 -0.1166 1.1319 + 3936TIP3 H227956 5.482 1.948 0.709 1.2001 0.8280 -1.5358 + 3937TIP3 OH227957 6.749 0.500 1.002 -0.4400 0.2564 -0.1419 + 3937TIP3 H127958 6.768 0.409 1.025 -1.4741 -0.0942 -0.6371 + 3937TIP3 H227959 6.836 0.541 0.994 0.0278 -0.6303 0.2807 + 3938TIP3 OH227960 3.258 1.365 0.657 -0.3578 -0.1723 0.5120 + 3938TIP3 H127961 3.285 1.451 0.690 -2.8041 0.6926 0.4284 + 3938TIP3 H227962 3.229 1.318 0.734 -1.1516 -0.0759 0.2764 + 3939TIP3 OH227963 5.535 0.567 5.792 0.3077 0.3699 0.4188 + 3939TIP3 H127964 5.598 0.570 5.721 -0.1202 0.1724 0.0257 + 3939TIP3 H227965 5.582 0.524 5.864 0.4409 -0.3034 -0.0585 + 3940TIP3 OH227966 3.415 5.213 3.829 -0.2516 0.4623 -0.2047 + 3940TIP3 H127967 3.438 5.153 3.758 1.3434 0.5041 0.2251 + 3940TIP3 H227968 3.354 5.163 3.884 0.6842 -0.6187 -0.1069 + 3941TIP3 OH227969 6.899 3.624 4.537 0.4490 -0.0982 0.2507 + 3941TIP3 H127970 6.888 3.542 4.489 -1.8146 0.8451 -1.0241 + 3941TIP3 H227971 0.078 3.639 4.537 0.6962 -0.7193 -3.0441 + 3942TIP3 OH227972 6.906 5.560 0.182 -0.2806 -0.1289 -0.0173 + 3942TIP3 H127973 6.826 5.524 0.221 -0.3442 0.4787 0.4144 + 3942TIP3 H227974 0.024 5.623 0.246 1.0237 -0.9923 0.2136 + 3943TIP3 OH227975 4.700 5.098 0.274 -0.1504 -0.3759 0.6149 + 3943TIP3 H127976 4.629 5.081 0.337 -0.0914 -0.8344 0.5542 + 3943TIP3 H227977 4.763 5.028 0.289 -0.8041 -1.3492 -0.9520 + 3944TIP3 OH227978 0.349 6.297 6.284 -0.4630 0.2074 -0.2809 + 3944TIP3 H127979 0.294 6.227 6.319 -0.7803 0.6910 0.2107 + 3944TIP3 H227980 0.407 6.320 6.356 2.6722 -2.4757 -1.7126 + 3945TIP3 OH227981 4.398 0.485 5.775 0.3177 0.3147 -0.7735 + 3945TIP3 H127982 4.392 0.538 5.695 -0.2998 2.3160 0.5308 + 3945TIP3 H227983 4.485 0.504 5.810 -0.3134 1.4092 0.2792 + 3946TIP3 OH227984 2.528 0.827 5.774 -0.2365 -0.0259 -0.3717 + 3946TIP3 H127985 2.537 0.906 5.827 1.1865 -0.4161 0.0086 + 3946TIP3 H227986 2.552 0.854 5.686 1.7042 -0.2945 0.0152 + 3947TIP3 OH227987 2.043 0.469 5.709 -0.0255 0.0684 0.3161 + 3947TIP3 H127988 2.128 0.511 5.697 0.0325 -0.0712 0.2423 + 3947TIP3 H227989 2.036 0.406 5.637 0.4231 -0.9314 1.1327 + 3948TIP3 OH227990 6.214 0.212 5.496 0.1165 0.6387 0.8571 + 3948TIP3 H127991 6.208 0.273 5.423 0.0550 -0.4429 -0.0769 + 3948TIP3 H227992 6.193 0.127 5.457 2.0673 -0.2871 1.7001 + 3949TIP3 OH227993 3.705 4.589 1.249 0.6616 -0.6347 -0.5989 + 3949TIP3 H127994 3.630 4.636 1.215 0.6650 -0.3628 -0.2335 + 3949TIP3 H227995 3.746 4.649 1.311 1.4036 -0.6256 -1.0741 + 3950TIP3 OH227996 5.126 5.839 0.566 0.2412 -0.0540 -0.4239 + 3950TIP3 H127997 5.158 5.898 0.634 0.8184 0.0445 -0.7819 + 3950TIP3 H227998 5.064 5.782 0.612 -0.0640 0.6006 -0.0034 + 3951TIP3 OH227999 1.846 5.669 0.116 0.4131 0.5030 -0.4113 + 3951TIP3 H128000 1.933 5.680 0.078 0.2977 1.4828 -0.4134 + 3951TIP3 H228001 1.859 5.611 0.191 0.9532 0.0967 -0.8155 + 3952TIP3 OH228002 3.728 3.753 0.610 0.4230 -0.3478 -0.0928 + 3952TIP3 H128003 3.775 3.804 0.544 0.8893 -0.7865 -0.1068 + 3952TIP3 H228004 3.645 3.731 0.569 0.0889 0.6558 0.0283 + 3953TIP3 OH228005 0.475 4.157 0.731 0.1553 0.0163 -0.4097 + 3953TIP3 H128006 0.556 4.107 0.740 0.4760 0.7446 0.9641 + 3953TIP3 H228007 0.504 4.247 0.717 -0.3904 -0.1801 -3.8111 + 3954TIP3 OH228008 6.821 1.523 0.774 0.5013 0.2371 -0.4009 + 3954TIP3 H128009 6.882 1.457 0.808 1.0565 1.3039 0.7868 + 3954TIP3 H228010 6.790 1.487 0.691 3.0022 -0.2178 -1.2260 + 3955TIP3 OH228011 0.062 6.471 4.437 -0.2880 0.1908 0.3841 + 3955TIP3 H128012 6.912 6.417 4.393 -1.9328 2.0157 0.4176 + 3955TIP3 H228013 0.144 6.422 4.430 -0.4417 0.2117 -4.4572 + 3956TIP3 OH228014 4.608 6.599 1.014 0.1409 -0.1874 0.2179 + 3956TIP3 H128015 4.539 6.539 0.985 0.9499 -0.4084 -1.3319 + 3956TIP3 H228016 4.671 6.543 1.059 0.3502 -0.3270 -0.2462 + 3957TIP3 OH228017 4.416 4.557 0.702 0.0595 -1.1431 0.1866 + 3957TIP3 H128018 4.451 4.497 0.637 1.0822 -2.7723 2.1213 + 3957TIP3 H228019 4.430 4.512 0.786 -1.4914 0.6925 1.5184 + 3958TIP3 OH228020 0.169 5.840 0.619 0.2714 -0.1563 0.3495 + 3958TIP3 H128021 0.256 5.853 0.657 -0.1918 0.1112 1.3733 + 3958TIP3 H228022 0.110 5.839 0.695 -0.6726 0.1431 -0.3543 + 3959TIP3 OH228023 6.559 5.157 4.363 1.0991 -0.6485 0.3299 + 3959TIP3 H128024 6.599 5.142 4.277 -0.8019 -0.8838 -0.5647 + 3959TIP3 H228025 6.468 5.180 4.344 0.7396 -0.2443 2.2785 + 3960TIP3 OH228026 0.568 2.709 5.933 -0.5668 -0.1088 0.1444 + 3960TIP3 H128027 0.585 2.684 5.842 -1.8014 -2.4286 0.4442 + 3960TIP3 H228028 0.547 2.802 5.929 -0.2127 -0.0645 -1.8990 + 3961TIP3 OH228029 6.842 3.715 5.566 -0.4974 0.1995 0.1683 + 3961TIP3 H128030 6.906 3.655 5.527 0.2753 0.8704 0.3880 + 3961TIP3 H228031 6.801 3.758 5.491 0.7202 1.2119 0.0334 + 3962TIP3 OH228032 0.206 1.846 5.506 -0.1160 -0.1829 -0.0140 + 3962TIP3 H128033 0.153 1.893 5.442 0.5370 -1.2595 -1.3816 + 3962TIP3 H228034 0.188 1.754 5.491 1.0212 -0.5132 0.4823 + 3963TIP3 OH228035 0.550 6.354 1.003 0.1905 0.8583 -0.1071 + 3963TIP3 H128036 0.470 6.398 1.030 0.1567 -0.1569 1.5627 + 3963TIP3 H228037 0.549 6.271 1.050 2.0120 0.6247 -0.4052 + 3964TIP3 OH228038 0.103 5.058 5.893 -0.1183 0.4635 0.2221 + 3964TIP3 H128039 0.191 5.089 5.871 0.1412 0.9622 1.8113 + 3964TIP3 H228040 0.115 5.011 5.976 -1.0126 -1.3293 -0.6018 + 3965TIP3 OH228041 1.334 0.333 1.396 0.0556 -0.0573 -0.2110 + 3965TIP3 H128042 1.277 0.330 1.473 0.2791 -0.4382 -0.0556 + 3965TIP3 H228043 1.413 0.285 1.423 0.9242 1.4150 -0.0389 + 3966TIP3 OH228044 0.424 3.106 5.290 0.3625 -0.6881 -0.2562 + 3966TIP3 H128045 0.461 3.173 5.233 0.3765 -0.4681 0.0090 + 3966TIP3 H228046 0.331 3.102 5.267 -0.9595 3.1238 3.1746 + 3967TIP3 OH228047 3.798 1.500 4.625 0.0548 -0.1509 -0.2547 + 3967TIP3 H128048 3.839 1.529 4.543 -1.6340 0.7140 -0.8267 + 3967TIP3 H228049 3.867 1.450 4.669 2.0205 1.9188 -0.7852 + 3968TIP3 OH228050 1.683 6.130 0.046 -0.3845 0.4424 -0.4654 + 3968TIP3 H128051 1.687 6.163 6.368 0.2435 -0.3524 -0.7446 + 3968TIP3 H228052 1.674 6.035 0.036 -0.5751 0.3718 0.3124 + 3969TIP3 OH228053 2.921 5.110 0.722 -0.2340 0.0841 -0.4310 + 3969TIP3 H128054 2.914 5.204 0.738 0.1359 0.0261 0.1218 + 3969TIP3 H228055 3.014 5.091 0.735 -0.5714 -0.6520 1.1671 + 3970TIP3 OH228056 1.383 0.753 5.793 0.2041 0.3489 0.3349 + 3970TIP3 H128057 1.439 0.707 5.855 0.7431 1.6102 0.8108 + 3970TIP3 H228058 1.426 0.837 5.778 -0.6097 0.6119 -0.7257 + 3971TIP3 OH228059 4.015 5.661 6.317 0.1514 -0.4312 0.4695 + 3971TIP3 H128060 3.946 5.718 6.350 0.6364 0.3046 0.2466 + 3971TIP3 H228061 4.046 5.704 6.237 0.2032 -1.2606 0.0387 + 3972TIP3 OH228062 2.899 2.649 6.382 0.1310 0.4658 -0.0523 + 3972TIP3 H128063 2.903 2.744 6.397 0.2331 0.4736 -0.1262 + 3972TIP3 H228064 2.892 2.640 6.287 -1.0090 0.4290 0.0225 + 3973TIP3 OH228065 1.957 2.594 6.278 -0.0620 0.4147 0.0820 + 3973TIP3 H128066 1.937 2.667 6.220 -0.0513 -0.2099 -0.7326 + 3973TIP3 H228067 2.042 2.562 6.248 -0.0925 0.0372 0.3941 + 3974TIP3 OH228068 6.294 5.142 5.744 0.6493 -0.1048 -0.1473 + 3974TIP3 H128069 6.357 5.196 5.791 0.5797 0.1026 -0.2897 + 3974TIP3 H228070 6.343 5.062 5.722 0.2993 -0.7803 1.4147 + 3975TIP3 OH228071 3.574 2.374 0.196 0.0836 0.4775 0.2036 + 3975TIP3 H128072 3.582 2.305 0.261 0.0074 -1.1661 -1.4420 + 3975TIP3 H228073 3.661 2.413 0.191 1.2069 -2.0020 -1.4185 + 3976TIP3 OH228074 4.616 0.176 5.368 -0.5708 0.0001 -0.0581 + 3976TIP3 H128075 4.625 0.081 5.370 -0.3762 0.0244 0.4669 + 3976TIP3 H228076 4.600 0.200 5.459 0.1619 0.5406 -0.0610 + 3977TIP3 OH228077 2.220 0.107 0.173 -0.4775 -0.0390 0.3505 + 3977TIP3 H128078 2.174 0.138 0.095 -1.3521 0.1646 0.9252 + 3977TIP3 H228079 2.239 0.187 0.223 2.1550 0.0785 -0.7074 + 3978TIP3 OH228080 3.697 4.148 0.268 0.3899 0.3376 0.2687 + 3978TIP3 H128081 3.658 4.186 0.190 -0.4602 -1.9500 -0.5205 + 3978TIP3 H228082 3.648 4.187 0.341 -0.7471 0.4194 -0.5159 + 3979TIP3 OH228083 6.575 2.410 1.179 0.0595 0.0509 -0.3633 + 3979TIP3 H128084 6.644 2.476 1.178 1.0908 -0.8754 1.7738 + 3979TIP3 H228085 6.543 2.409 1.269 -2.2967 -0.0589 -1.1305 + 3980TIP3 OH228086 3.033 4.883 5.775 -0.0559 0.1788 -0.2428 + 3980TIP3 H128087 3.032 4.931 5.691 0.5675 1.0758 0.2379 + 3980TIP3 H228088 3.013 4.950 5.840 -0.5402 -0.5166 0.3313 + 3981TIP3 OH228089 2.925 1.377 0.666 0.1719 -0.1799 -0.1521 + 3981TIP3 H128090 2.889 1.378 0.755 0.6297 0.1140 0.0320 + 3981TIP3 H228091 3.019 1.362 0.678 0.0354 -1.6364 -0.6619 + 3982TIP3 OH228092 3.837 5.908 1.061 -0.2038 0.1412 -0.4354 + 3982TIP3 H128093 3.781 5.857 1.119 1.1438 -0.8084 0.0799 + 3982TIP3 H228094 3.829 5.998 1.093 -1.9655 0.1788 -0.8390 + 3983TIP3 OH228095 2.189 5.127 0.935 -0.5418 -0.0282 0.3394 + 3983TIP3 H128096 2.264 5.070 0.921 -0.9440 -0.3286 -0.6887 + 3983TIP3 H228097 2.113 5.069 0.930 -1.1893 0.8438 -3.5141 + 3984TIP3 OH228098 5.466 2.153 0.719 -0.1638 0.2112 -0.6747 + 3984TIP3 H128099 5.385 2.196 0.748 -0.2603 0.1318 -0.8270 + 3984TIP3 H228100 5.517 2.143 0.799 -0.2340 0.4131 -0.6037 + 3985TIP3 OH228101 4.980 3.203 0.786 -0.3719 -0.1464 0.0589 + 3985TIP3 H128102 5.034 3.271 0.825 -0.5570 0.4992 -0.7691 + 3985TIP3 H228103 4.965 3.139 0.856 -1.0362 1.1655 1.1516 + 3986TIP3 OH228104 1.313 5.487 5.024 -0.6201 0.7772 -0.4438 + 3986TIP3 H128105 1.303 5.513 5.115 0.2193 -0.9111 0.1726 + 3986TIP3 H228106 1.232 5.517 4.982 -1.3277 0.9768 0.9944 + 3987TIP3 OH228107 3.576 3.303 6.229 -0.2987 -0.1364 -0.4939 + 3987TIP3 H128108 3.496 3.251 6.239 -1.1413 1.3614 0.7854 + 3987TIP3 H228109 3.614 3.307 6.317 0.9474 -0.4004 -0.9910 + 3988TIP3 OH228110 3.235 1.784 5.381 0.6268 -0.2921 0.2050 + 3988TIP3 H128111 3.158 1.839 5.366 0.8773 -0.4916 -2.0410 + 3988TIP3 H228112 3.215 1.701 5.339 1.7050 -0.6746 0.3997 + 3989TIP3 OH228113 2.528 4.831 0.078 -0.5100 0.3018 -0.0768 + 3989TIP3 H128114 2.605 4.879 0.046 -0.0229 -0.5829 -0.2640 + 3989TIP3 H228115 2.496 4.784 0.001 -0.5869 -0.1939 0.2597 + 3990TIP3 OH228116 2.409 3.130 1.320 -0.4756 -0.4370 0.3964 + 3990TIP3 H128117 2.481 3.131 1.383 0.0890 -0.8413 -0.2338 + 3990TIP3 H228118 2.417 3.213 1.273 -1.5753 0.3902 1.5798 + 3991TIP3 OH228119 3.829 1.610 1.310 0.0218 0.0266 0.4934 + 3991TIP3 H128120 3.835 1.705 1.300 0.5160 -0.1868 -1.7769 + 3991TIP3 H228121 3.911 1.585 1.352 -0.4970 0.6463 1.9604 + 3992TIP3 OH228122 6.707 6.098 5.956 0.2263 -0.2796 -0.7275 + 3992TIP3 H128123 6.683 6.094 5.864 1.4856 -0.4930 -1.0666 + 3992TIP3 H228124 6.649 6.034 5.999 -2.1293 1.5843 -0.9060 + 3993TIP3 OH228125 0.840 3.310 1.008 -0.2377 0.2261 0.5553 + 3993TIP3 H128126 0.824 3.235 1.066 -0.6009 -0.3720 -0.2911 + 3993TIP3 H228127 0.934 3.311 0.995 -0.0728 0.8081 1.7259 + 3994TIP3 OH228128 4.884 0.698 5.156 -0.1659 0.2748 -0.4397 + 3994TIP3 H128129 4.813 0.720 5.096 -0.5705 1.2379 0.3555 + 3994TIP3 H228130 4.955 0.668 5.100 -1.2648 -0.9628 -1.2459 + 3995TIP3 OH228131 5.061 0.234 0.887 0.6427 -0.0572 -0.1439 + 3995TIP3 H128132 5.028 0.182 0.961 -1.5752 -2.4497 -2.6114 + 3995TIP3 H228133 5.152 0.207 0.878 1.2783 1.0191 2.2061 + 3996TIP3 OH228134 4.192 2.373 5.348 0.5850 0.0248 0.3687 + 3996TIP3 H128135 4.175 2.341 5.260 -0.3969 1.3501 0.0441 + 3996TIP3 H228136 4.147 2.310 5.405 -0.7703 0.4181 -0.2212 + 3997TIP3 OH228137 2.950 0.501 0.622 -0.2850 -0.2659 -0.0981 + 3997TIP3 H128138 3.011 0.504 0.695 -2.6610 -0.8521 2.0727 + 3997TIP3 H228139 2.869 0.538 0.657 -1.4023 -0.1142 -2.6099 + 3998TIP3 OH228140 0.816 0.653 5.472 0.5703 -0.2337 0.4010 + 3998TIP3 H128141 0.820 0.710 5.395 0.0742 -0.8549 -0.0960 + 3998TIP3 H228142 0.768 0.576 5.442 -1.5818 0.4147 1.9181 + 3999TIP3 OH228143 1.019 0.014 1.185 0.1559 -0.0473 0.2338 + 3999TIP3 H128144 1.006 6.837 1.159 0.8169 -0.0549 -0.1057 + 3999TIP3 H228145 1.109 0.033 1.159 -0.0280 0.7524 0.1587 + 4000TIP3 OH228146 4.930 2.710 0.388 0.2703 -0.5686 -0.4767 + 4000TIP3 H128147 4.892 2.746 0.469 1.4431 -2.7025 1.1190 + 4000TIP3 H228148 5.020 2.688 0.412 0.9665 -0.3859 -2.6921 + 4001TIP3 OH228149 4.943 0.865 0.797 -0.2502 -0.1759 -0.0448 + 4001TIP3 H128150 4.876 0.848 0.863 -0.2991 -3.9591 -0.8305 + 4001TIP3 H228151 4.921 0.806 0.724 2.7340 -0.0660 -1.2001 + 4002TIP3 OH228152 5.712 3.799 0.803 0.1669 -0.0461 0.0065 + 4002TIP3 H128153 5.745 3.854 0.874 0.9842 0.9533 -1.1057 + 4002TIP3 H228154 5.633 3.844 0.772 0.2440 -0.0615 -0.2166 + 4003TIP3 OH228155 2.934 0.661 6.315 0.5019 -0.0394 -0.0691 + 4003TIP3 H128156 2.840 0.674 6.300 0.7018 -0.1978 -1.5128 + 4003TIP3 H228157 2.937 0.594 6.384 -0.4570 -0.5103 -0.4584 + 4004TIP3 OH228158 3.669 3.636 4.977 0.1721 0.4209 0.3746 + 4004TIP3 H128159 3.748 3.651 4.926 0.6021 1.2528 1.2322 + 4004TIP3 H228160 3.677 3.546 5.009 0.4950 0.3102 -0.0173 + 4005TIP3 OH228161 5.479 0.798 1.207 -0.1312 0.4664 -0.0237 + 4005TIP3 H128162 5.421 0.764 1.274 0.4600 1.6745 1.1412 + 4005TIP3 H228163 5.561 0.817 1.253 1.5532 -1.9299 -1.7477 + 4006TIP3 OH228164 3.038 2.748 0.711 -0.1089 0.2558 0.3594 + 4006TIP3 H128165 3.053 2.659 0.742 -1.1769 -0.3511 -0.7729 + 4006TIP3 H228166 2.951 2.770 0.743 0.2266 0.9872 0.8044 + 4007TIP3 OH228167 3.522 2.714 5.366 0.0812 0.5071 -0.5357 + 4007TIP3 H128168 3.577 2.663 5.307 -1.4710 1.6806 -3.1599 + 4007TIP3 H228169 3.438 2.669 5.367 0.9594 -1.5423 3.8179 + 4008TIP3 OH228170 3.903 2.184 6.320 0.2464 0.2296 -0.1963 + 4008TIP3 H128171 3.890 2.263 6.373 -0.8304 1.0192 -1.5647 + 4008TIP3 H228172 3.832 2.186 6.256 2.0645 -0.1113 -2.3618 + 4009TIP3 OH228173 0.913 3.789 6.347 0.4092 -0.3293 -0.0559 + 4009TIP3 H128174 0.940 3.702 6.377 -0.0740 -0.2582 0.6094 + 4009TIP3 H228175 0.861 3.771 6.268 2.0092 -0.4864 -1.1217 + 4010TIP3 OH228176 0.753 1.550 0.385 -0.0117 0.1257 -0.2362 + 4010TIP3 H128177 0.842 1.525 0.411 -0.0555 0.3127 0.0973 + 4010TIP3 H228178 0.719 1.601 0.459 -0.4024 0.0426 -0.3539 + 4011TIP3 OH228179 2.738 0.213 1.583 0.2700 -0.0820 0.0651 + 4011TIP3 H128180 2.818 0.169 1.554 0.3551 0.1542 -0.0652 + 4011TIP3 H228181 2.744 0.300 1.544 1.2351 0.8810 2.2148 + 4012TIP3 OH228182 2.545 5.110 6.337 0.5008 0.3886 0.5148 + 4012TIP3 H128183 2.535 5.171 6.409 0.9896 0.6867 0.3288 + 4012TIP3 H228184 2.540 5.164 6.258 -0.1544 0.0503 0.3151 + 4013TIP3 OH228185 6.783 3.424 4.410 0.2847 -0.0898 -0.0415 + 4013TIP3 H128186 6.718 3.382 4.467 1.4009 2.2638 3.3057 + 4013TIP3 H228187 6.752 3.408 4.321 -0.1097 -6.5988 0.7787 + 4014TIP3 OH228188 1.488 5.584 1.199 0.3249 0.0453 0.1778 + 4014TIP3 H128189 1.541 5.511 1.168 0.8085 -0.9349 3.0691 + 4014TIP3 H228190 1.516 5.598 1.289 0.5555 4.1113 -0.2998 + 4015TIP3 OH228191 3.027 0.749 5.707 -0.3256 -0.4960 0.1949 + 4015TIP3 H128192 3.061 0.767 5.619 -0.3546 -0.7167 0.1362 + 4015TIP3 H228193 3.018 0.653 5.709 -0.8394 -0.4513 0.2453 + 4016TIP3 OH228194 2.302 6.825 5.380 0.1395 -0.6303 -0.8417 + 4016TIP3 H128195 2.254 6.750 5.346 1.9697 -1.8598 -0.9075 + 4016TIP3 H228196 2.328 6.875 5.303 0.5754 -1.0158 -0.9476 + 4017TIP3 OH228197 0.568 0.570 5.244 0.0815 -0.7236 0.1303 + 4017TIP3 H128198 0.624 0.648 5.237 1.0700 -1.5529 -2.7066 + 4017TIP3 H228199 0.491 0.592 5.193 -1.0627 -0.5587 1.8576 + 4018TIP3 OH228200 1.870 1.706 0.608 -0.1185 -0.2048 -0.0252 + 4018TIP3 H128201 1.956 1.705 0.651 -0.2289 1.3882 0.3190 + 4018TIP3 H228202 1.890 1.722 0.515 -0.0471 1.5311 0.2484 + 4019TIP3 OH228203 5.950 6.154 0.599 0.1652 -0.2491 0.0938 + 4019TIP3 H128204 5.871 6.127 0.646 0.7568 0.1338 1.3496 + 4019TIP3 H228205 5.977 6.235 0.641 1.2417 -0.3764 -0.3042 + 4020TIP3 OH228206 4.881 3.892 0.501 0.8895 0.3744 0.3710 + 4020TIP3 H128207 4.864 3.827 0.569 -2.0703 -1.3331 -1.7413 + 4020TIP3 H228208 4.866 3.976 0.544 -2.2777 -0.6753 1.6742 + 4021TIP3 OH228209 4.784 1.797 4.692 -0.0369 0.9284 -0.0574 + 4021TIP3 H128210 4.707 1.782 4.637 0.2860 0.4483 -0.3849 + 4021TIP3 H228211 4.754 1.857 4.760 -0.7853 0.4830 0.0108 + 4022TIP3 OH228212 0.955 1.466 1.308 -0.2871 -0.2698 -0.4146 + 4022TIP3 H128213 1.026 1.524 1.336 -0.6651 0.3035 -0.6214 + 4022TIP3 H228214 0.950 1.477 1.213 1.3643 -2.6378 -0.8496 + 4023TIP3 OH228215 5.977 1.484 0.535 0.9788 -0.3997 0.4228 + 4023TIP3 H128216 6.017 1.450 0.455 2.4646 0.4410 0.7777 + 4023TIP3 H228217 5.883 1.481 0.518 1.2593 -0.2813 -1.3335 + 4024TIP3 OH228218 5.738 6.830 4.668 0.2787 0.0904 -0.1280 + 4024TIP3 H128219 5.697 6.744 4.674 0.5951 -0.1290 -1.0553 + 4024TIP3 H228220 5.830 6.814 4.687 0.4010 0.1672 -0.6466 + 4025TIP3 OH228221 2.364 4.809 0.624 0.4776 -0.2947 -0.3583 + 4025TIP3 H128222 2.370 4.736 0.685 -0.6552 -0.9480 -0.9926 + 4025TIP3 H228223 2.270 4.821 0.610 0.5937 1.8463 0.3649 + 4026TIP3 OH228224 0.941 1.851 0.843 -0.4810 -0.2138 -0.7529 + 4026TIP3 H128225 0.920 1.943 0.828 -2.5894 -0.0908 2.1546 + 4026TIP3 H228226 0.978 1.848 0.931 -1.5219 -2.2736 -0.3257 + 4027TIP3 OH228227 0.438 0.454 0.444 -0.3750 -0.0713 0.5340 + 4027TIP3 H128228 0.355 0.410 0.465 -1.0604 1.0106 0.1872 + 4027TIP3 H228229 0.411 0.536 0.402 0.8681 0.8472 1.4769 + 4028TIP3 OH228230 1.845 5.678 0.763 0.1488 0.4712 0.1559 + 4028TIP3 H128231 1.805 5.764 0.752 0.7665 0.8658 0.9189 + 4028TIP3 H228232 1.844 5.663 0.858 0.0056 -0.3790 0.0265 + 4029TIP3 OH228233 3.579 4.318 0.458 -0.5286 0.1646 -0.5645 + 4029TIP3 H128234 3.613 4.332 0.547 -1.2439 -2.1054 0.1274 + 4029TIP3 H228235 3.491 4.355 0.460 -0.2525 0.8469 -0.6004 + 4030TIP3 OH228236 6.306 6.416 5.211 -0.2265 -0.5308 -0.2342 + 4030TIP3 H128237 6.227 6.363 5.199 0.3880 -2.1028 1.9245 + 4030TIP3 H228238 6.378 6.354 5.204 0.8453 0.8039 -1.7406 + 4031TIP3 OH228239 2.590 6.536 0.978 0.1686 0.1338 0.4588 + 4031TIP3 H128240 2.676 6.574 0.997 -0.1389 1.8379 -1.2033 + 4031TIP3 H228241 2.608 6.445 0.956 1.3663 0.1175 1.3957 + 4032TIP3 OH228242 1.718 2.195 5.068 0.0568 0.2131 0.3173 + 4032TIP3 H128243 1.626 2.210 5.048 0.3872 0.5366 -1.0349 + 4032TIP3 H228244 1.731 2.101 5.055 -0.1958 0.0708 1.0454 + 4033TIP3 OH228245 5.954 6.470 5.451 0.0834 0.2497 0.4857 + 4033TIP3 H128246 6.039 6.427 5.462 -0.1421 -0.1887 0.5433 + 4033TIP3 H228247 5.974 6.564 5.449 0.7977 0.0923 -1.4957 + 4034TIP3 OH228248 6.819 3.145 4.883 0.1820 -0.0864 0.0962 + 4034TIP3 H128249 6.901 3.179 4.846 0.3930 -1.1295 -0.4453 + 4034TIP3 H228250 6.755 3.158 4.813 0.6505 -2.3559 -0.8422 + 4035TIP3 OH228251 5.155 2.591 0.532 -0.2001 0.0803 -0.5223 + 4035TIP3 H128252 5.148 2.506 0.489 0.2533 -0.0688 -0.3081 + 4035TIP3 H228253 5.197 2.572 0.616 0.3473 0.5794 -0.6776 + 4036TIP3 OH228254 5.794 1.636 1.202 -0.0909 -0.0806 -0.2468 + 4036TIP3 H128255 5.864 1.611 1.262 0.9930 0.5137 -1.2019 + 4036TIP3 H228256 5.743 1.702 1.250 2.5804 2.7613 -0.9270 + 4037TIP3 OH228257 1.423 3.992 0.054 0.2216 0.0954 0.4573 + 4037TIP3 H128258 1.375 4.075 0.053 1.0528 0.6355 1.9309 + 4037TIP3 H228259 1.498 4.009 0.111 1.9711 -0.8501 -1.4629 + 4038TIP3 OH228260 2.170 4.131 1.406 0.3106 -0.1138 -0.2662 + 4038TIP3 H128261 2.127 4.129 1.320 0.7260 0.9326 -0.5125 + 4038TIP3 H228262 2.253 4.175 1.390 1.4082 -1.9003 0.2468 + 4039TIP3 OH228263 6.799 6.684 4.338 0.1252 -0.0158 -0.2029 + 4039TIP3 H128264 6.710 6.652 4.353 0.3476 -0.2597 0.6650 + 4039TIP3 H228265 6.854 6.629 4.394 0.5743 1.4854 0.9271 + 4040TIP3 OH228266 5.851 5.250 5.472 -0.7295 -0.0156 0.2746 + 4040TIP3 H128267 5.806 5.198 5.405 -1.8766 0.8535 0.3428 + 4040TIP3 H228268 5.926 5.196 5.497 -0.7274 -0.7232 -1.1220 + 4041TIP3 OH228269 6.625 4.576 0.711 0.0464 0.2536 -0.1717 + 4041TIP3 H128270 6.602 4.565 0.803 -2.6335 -0.2199 -0.8346 + 4041TIP3 H228271 6.684 4.503 0.693 1.7774 1.1537 1.4572 + 4042TIP3 OH228272 1.001 3.902 0.576 -0.0905 -0.2515 -0.6788 + 4042TIP3 H128273 1.011 3.845 0.653 -0.0964 0.1132 -0.4044 + 4042TIP3 H228274 0.980 3.988 0.613 -1.4418 -0.3719 -1.1375 + 4043TIP3 OH228275 0.338 2.207 6.082 0.3337 0.0206 -0.4535 + 4043TIP3 H128276 0.414 2.250 6.041 0.3505 -0.5228 -1.0024 + 4043TIP3 H228277 0.312 2.266 6.152 0.9715 0.4486 -0.5717 + 4044TIP3 OH228278 4.331 6.230 4.969 -0.2338 0.0589 0.0426 + 4044TIP3 H128279 4.279 6.310 4.955 -0.3263 -0.0179 -0.0539 + 4044TIP3 H228280 4.290 6.165 4.912 0.3147 0.1500 -0.4755 + 4045TIP3 OH228281 4.172 4.510 5.147 0.0930 -0.1464 0.5928 + 4045TIP3 H128282 4.118 4.548 5.078 0.8434 1.9381 1.0913 + 4045TIP3 H228283 4.131 4.426 5.166 -1.7546 0.4691 -0.4613 + 4046TIP3 OH228284 4.869 2.011 0.926 -0.0727 -0.0595 0.7158 + 4046TIP3 H128285 4.860 1.961 1.007 -1.3484 0.9797 1.2584 + 4046TIP3 H228286 4.866 2.103 0.954 -1.3977 0.3222 -0.5722 + 4047TIP3 OH228287 5.608 4.806 0.021 -0.8867 0.0624 -0.3657 + 4047TIP3 H128288 5.597 4.766 0.108 1.9671 -0.7634 -0.2926 + 4047TIP3 H228289 5.537 4.769 6.381 -0.7113 -2.0512 0.7602 + 4048TIP3 OH228290 0.118 3.765 5.130 0.5612 -0.4675 -0.3457 + 4048TIP3 H128291 0.079 3.836 5.078 0.5675 0.4751 0.8624 + 4048TIP3 H228292 0.073 3.686 5.101 -0.5491 0.2574 -0.6822 + 4049TIP3 OH228293 2.033 5.184 6.225 0.5085 -0.0222 -0.5157 + 4049TIP3 H128294 1.955 5.130 6.242 1.2233 -1.9180 -2.7480 + 4049TIP3 H228295 2.071 5.197 6.312 -0.5267 -1.8984 0.3039 + 4050TIP3 OH228296 1.802 5.264 0.121 0.6004 -0.5255 -0.2982 + 4050TIP3 H128297 1.810 5.282 0.215 0.3181 0.3954 -0.4463 + 4050TIP3 H228298 1.838 5.176 0.111 2.4474 0.0935 0.3943 + 4051TIP3 OH228299 3.535 2.787 0.067 -0.5099 0.1351 -0.9772 + 4051TIP3 H128300 3.614 2.738 0.043 1.1458 1.4355 1.3648 + 4051TIP3 H228301 3.537 2.865 0.012 1.3906 1.4495 0.7877 + 4052TIP3 OH228302 1.655 6.333 6.030 0.3645 -0.1179 0.2191 + 4052TIP3 H128303 1.563 6.319 6.007 0.5478 1.5380 -1.7440 + 4052TIP3 H228304 1.701 6.334 5.946 2.0292 0.1409 1.0967 + 4053TIP3 OH228305 5.894 6.196 5.591 0.6139 -0.4969 -0.2287 + 4053TIP3 H128306 5.813 6.194 5.641 1.2414 -0.0901 0.8478 + 4053TIP3 H228307 5.886 6.272 5.534 0.3376 -0.3155 0.0500 + 4054TIP3 OH228308 3.450 4.395 0.115 -0.3682 -0.7911 -0.2695 + 4054TIP3 H128309 3.385 4.396 0.185 0.5039 -0.4068 0.5694 + 4054TIP3 H228310 3.494 4.480 0.123 0.8346 -1.3966 -0.2225 + 4055TIP3 OH228311 6.738 4.435 5.652 0.2614 0.2186 0.3822 + 4055TIP3 H128312 6.683 4.357 5.661 -1.3323 1.0617 -1.2207 + 4055TIP3 H228313 6.786 4.421 5.571 0.7481 0.4529 0.6315 + 4056TIP3 OH228314 6.684 2.607 0.904 -0.1881 -0.0095 0.2111 + 4056TIP3 H128315 6.694 2.649 0.989 -2.1292 -0.1083 0.5423 + 4056TIP3 H228316 6.602 2.643 0.869 0.2066 -0.5098 -1.2956 + 4057TIP3 OH228317 5.866 1.709 5.741 -0.8691 0.0452 0.3229 + 4057TIP3 H128318 5.849 1.800 5.766 -3.5799 -0.4777 0.6746 + 4057TIP3 H228319 5.911 1.715 5.657 0.6856 1.6888 1.2026 + 4058TIP3 OH228320 0.367 3.715 1.286 0.4703 0.0306 0.4368 + 4058TIP3 H128321 0.406 3.671 1.362 -0.1115 0.6935 1.1329 + 4058TIP3 H228322 0.284 3.749 1.318 -0.1194 -0.2937 -0.7014 + 4059TIP3 OH228323 0.055 3.253 0.779 -0.5652 -0.2178 0.1147 + 4059TIP3 H128324 0.037 3.346 0.766 0.6252 0.0877 0.5251 + 4059TIP3 H228325 0.041 3.238 0.872 0.7982 -0.0580 0.3715 + 4060TIP3 OH228326 3.558 3.473 1.286 -0.0200 0.3773 -0.7045 + 4060TIP3 H128327 3.510 3.545 1.246 0.2737 0.5984 -0.6599 + 4060TIP3 H228328 3.605 3.513 1.359 -0.9972 -0.1152 0.2312 + 4061TIP3 OH228329 2.374 1.874 0.731 -0.2058 0.3265 0.6198 + 4061TIP3 H128330 2.367 1.926 0.811 1.7334 -0.6469 1.4957 + 4061TIP3 H228331 2.459 1.896 0.695 -0.6223 -0.0285 -0.6250 + 4062TIP3 OH228332 1.415 0.457 6.214 0.7768 -0.0200 -0.3732 + 4062TIP3 H128333 1.496 0.496 6.245 0.7696 -1.2805 1.3338 + 4062TIP3 H228334 1.442 0.376 6.169 0.5993 0.6167 -1.6861 + 4063TIP3 OH228335 2.670 5.552 0.505 0.0181 0.2538 -0.2641 + 4063TIP3 H128336 2.648 5.590 0.419 -0.9759 -2.5253 -1.3599 + 4063TIP3 H228337 2.588 5.515 0.536 1.1270 -2.0812 0.0646 + 4064TIP3 OH228338 5.157 1.387 1.323 -0.0123 -0.5342 0.4156 + 4064TIP3 H128339 5.206 1.334 1.386 0.0291 -0.9071 0.0683 + 4064TIP3 H228340 5.184 1.477 1.342 0.6536 -0.7162 0.3680 + 4065TIP3 OH228341 2.543 0.572 5.494 -0.2518 -0.1720 -0.1828 + 4065TIP3 H128342 2.538 0.618 5.411 2.3912 0.9311 0.1619 + 4065TIP3 H228343 2.533 0.480 5.472 -1.1849 0.2230 -1.4841 + 4066TIP3 OH228344 4.839 3.649 0.630 0.2027 0.4935 -0.2352 + 4066TIP3 H128345 4.837 3.613 0.541 0.8811 -0.9862 0.3183 + 4066TIP3 H228346 4.748 3.643 0.660 -0.2587 2.0744 -1.2037 + 4067TIP3 OH228347 4.785 2.479 1.433 -0.0553 -0.1384 0.0578 + 4067TIP3 H128348 4.814 2.414 1.496 -2.7485 0.8619 2.5872 + 4067TIP3 H228349 4.856 2.543 1.429 0.1136 -0.1103 2.3783 + 4068TIP3 OH228350 1.486 0.411 0.908 0.1205 0.4169 0.2626 + 4068TIP3 H128351 1.562 0.449 0.863 -0.7763 0.8708 -0.9118 + 4068TIP3 H228352 1.524 0.360 0.980 1.4982 1.1740 0.1059 + 4069TIP3 OH228353 0.712 6.709 0.638 0.1295 0.0598 0.1914 + 4069TIP3 H128354 0.625 6.714 0.679 0.4919 1.7641 0.8336 + 4069TIP3 H228355 0.770 6.684 0.710 0.0011 -2.6816 -0.5722 + 4070TIP3 OH228356 4.945 5.063 4.360 -0.1599 0.0104 0.5369 + 4070TIP3 H128357 4.960 4.994 4.425 0.8992 -0.6020 -0.3224 + 4070TIP3 H228358 4.905 5.018 4.286 0.0789 0.4115 0.1601 + 4071TIP3 OH228359 4.424 2.693 5.308 0.3131 0.2580 -0.3252 + 4071TIP3 H128360 4.366 2.639 5.254 -0.6009 0.2987 0.5891 + 4071TIP3 H228361 4.366 2.755 5.352 1.2012 1.1756 -0.3846 + 4072TIP3 OH228362 0.843 5.117 0.185 -0.2601 0.3266 0.4320 + 4072TIP3 H128363 0.908 5.078 0.243 -0.4760 0.4612 0.7720 + 4072TIP3 H228364 0.759 5.097 0.227 -0.3937 0.7973 0.3942 + 4073TIP3 OH228365 2.595 3.235 6.094 0.0607 0.9646 -0.5369 + 4073TIP3 H128366 2.598 3.179 6.017 1.3527 0.8956 -0.4491 + 4073TIP3 H228367 2.505 3.268 6.096 -0.0913 0.6780 -1.8570 + 4074TIP3 OH228368 0.632 6.903 6.345 0.2783 0.6139 0.1294 + 4074TIP3 H128369 0.550 0.031 6.370 0.2165 0.5594 0.0142 + 4074TIP3 H228370 0.622 6.812 6.373 0.4046 0.6698 0.3600 + 4075TIP3 OH228371 3.842 2.994 0.091 -0.1007 0.0366 -0.2927 + 4075TIP3 H128372 3.808 3.035 0.012 0.5259 -0.5924 -0.9043 + 4075TIP3 H228373 3.882 2.913 0.061 -0.6042 -0.6406 0.7867 + 4076TIP3 OH228374 3.622 4.847 0.301 -0.0829 0.2112 0.0136 + 4076TIP3 H128375 3.687 4.840 0.371 -0.3855 0.0270 0.2780 + 4076TIP3 H228376 3.628 4.938 0.272 -1.2412 0.8192 1.5483 + 4077TIP3 OH228377 0.200 3.642 0.530 -0.2803 0.3972 0.2489 + 4077TIP3 H128378 0.130 3.639 0.595 -1.0823 2.2645 -0.4607 + 4077TIP3 H228379 0.275 3.677 0.578 -0.6221 0.9374 0.4111 + 4078TIP3 OH228380 2.279 0.820 1.576 0.8488 -0.1708 0.4413 + 4078TIP3 H128381 2.360 0.869 1.585 0.6249 0.2883 0.0219 + 4078TIP3 H228382 2.217 0.864 1.633 0.9033 -0.5521 0.8015 + 4079TIP3 OH228383 6.065 5.707 0.016 -0.0067 0.6180 -0.1789 + 4079TIP3 H128384 6.071 5.793 0.057 1.2342 0.1234 0.7463 + 4079TIP3 H228385 6.094 5.721 6.338 1.4105 0.9757 0.3013 + 4080TIP3 OH228386 5.280 2.449 5.921 0.0607 -0.1765 0.9480 + 4080TIP3 H128387 5.253 2.371 5.873 -1.6932 0.9235 0.0650 + 4080TIP3 H228388 5.299 2.417 6.010 -3.4329 -1.2462 1.4525 + 4081TIP3 OH228389 2.121 5.018 5.222 -0.3384 -0.3360 -0.2385 + 4081TIP3 H128390 2.064 5.082 5.180 -1.3983 -1.4267 -0.5087 + 4081TIP3 H228391 2.187 4.997 5.155 -0.6647 -0.3672 -0.5519 + 4082TIP3 OH228392 6.876 2.867 1.014 -0.5841 -0.4314 0.4784 + 4082TIP3 H128393 0.039 2.851 0.961 -0.7946 -0.6647 0.2349 + 4082TIP3 H228394 6.870 2.792 1.072 -1.7376 -1.4348 -0.8668 + 4083TIP3 OH228395 5.817 6.573 6.172 -0.5184 -0.3369 0.0399 + 4083TIP3 H128396 5.831 6.615 6.087 -3.6386 -0.3546 -0.6096 + 4083TIP3 H228397 5.846 6.637 6.236 2.0519 -0.3818 -0.9819 + 4084TIP3 OH228398 5.787 0.643 0.579 -0.1376 0.4407 0.0889 + 4084TIP3 H128399 5.832 0.628 0.661 0.8137 -0.9663 -0.6545 + 4084TIP3 H228400 5.727 0.569 0.570 -0.2613 0.6014 -0.4723 + 4085TIP3 OH228401 3.429 2.279 0.856 0.2604 0.2879 0.0112 + 4085TIP3 H128402 3.472 2.259 0.773 -2.4013 0.6626 -1.5629 + 4085TIP3 H228403 3.473 2.223 0.920 1.5421 -0.9524 -1.8587 + 4086TIP3 OH228404 1.741 2.038 1.350 -0.5857 0.3216 0.7078 + 4086TIP3 H128405 1.755 2.076 1.438 -0.6940 0.7180 0.5573 + 4086TIP3 H228406 1.669 1.976 1.362 -1.1090 0.9250 0.7493 + 4087TIP3 OH228407 4.258 0.511 1.045 0.8162 0.3195 0.2227 + 4087TIP3 H128408 4.179 0.520 0.991 1.0383 0.5264 -0.0731 + 4087TIP3 H228409 4.232 0.455 1.118 0.0352 1.4240 0.8218 + 4088TIP3 OH228410 0.058 1.743 0.594 -0.2606 -0.5033 0.3591 + 4088TIP3 H128411 6.903 1.711 0.651 -1.0945 2.5178 1.1800 + 4088TIP3 H228412 0.127 1.677 0.601 -2.1922 -2.5428 1.1388 + 4089TIP3 OH228413 4.304 1.219 0.748 -0.0063 0.1663 -0.0768 + 4089TIP3 H128414 4.368 1.233 0.817 1.0436 -1.2791 -0.7099 + 4089TIP3 H228415 4.253 1.143 0.778 -0.8093 0.7259 -0.0111 + 4090TIP3 OH228416 0.932 6.558 6.194 -0.0112 0.1303 0.3436 + 4090TIP3 H128417 0.850 6.524 6.159 -0.0477 0.9029 -0.3525 + 4090TIP3 H228418 1.000 6.509 6.147 -0.0379 -1.3257 1.7298 + 4091TIP3 OH228419 0.383 6.698 0.114 -0.6695 -0.0917 -0.1298 + 4091TIP3 H128420 0.380 6.633 0.183 -0.2543 -0.7177 -0.6856 + 4091TIP3 H228421 0.420 6.652 0.039 -2.6135 0.1060 -1.2798 + 4092TIP3 OH228422 4.330 3.319 1.362 0.0545 -0.0217 -0.5704 + 4092TIP3 H128423 4.381 3.283 1.435 1.1018 0.0011 -1.2689 + 4092TIP3 H228424 4.265 3.376 1.404 1.1857 0.6607 0.3098 + 4093TIP3 OH228425 6.690 4.958 5.667 0.5971 0.0410 0.4339 + 4093TIP3 H128426 6.781 4.955 5.640 0.7955 1.1115 0.9497 + 4093TIP3 H228427 6.692 4.985 5.759 -0.2008 -0.7933 0.7182 + 4094TIP3 OH228428 0.928 1.853 6.105 0.3973 -0.6042 -0.4482 + 4094TIP3 H128429 0.943 1.851 6.200 -0.4862 0.8158 -0.2445 + 4094TIP3 H228430 0.835 1.833 6.095 0.6186 -1.3866 -1.0873 + 4095TIP3 OH228431 2.336 0.927 4.881 0.3483 0.2233 -0.1793 + 4095TIP3 H128432 2.394 0.885 4.817 -2.1330 1.1778 -3.2946 + 4095TIP3 H228433 2.349 1.021 4.866 0.1790 0.4876 1.2222 + 4096TIP3 OH228434 1.424 3.671 5.832 0.3181 -0.0278 0.6929 + 4096TIP3 H128435 1.495 3.713 5.880 1.4145 -1.1297 0.1130 + 4096TIP3 H228436 1.465 3.594 5.792 -0.6066 0.6544 -1.7484 + 4097TIP3 OH228437 5.768 6.641 0.257 -0.1198 -0.0430 -0.4490 + 4097TIP3 H128438 5.847 6.591 0.279 -0.9180 -0.6566 1.2000 + 4097TIP3 H228439 5.727 6.660 0.342 -0.1554 2.9829 -1.0355 + 4098TIP3 OH228440 6.409 3.658 0.472 0.3366 0.2929 0.1617 + 4098TIP3 H128441 6.320 3.656 0.438 -0.4214 -1.3178 2.0799 + 4098TIP3 H228442 6.408 3.728 0.537 -0.4574 -1.6290 2.3401 + 4099TIP3 OH228443 5.127 5.843 5.478 0.2696 0.2260 0.0799 + 4099TIP3 H128444 5.148 5.920 5.424 0.3470 -0.5008 -0.9711 + 4099TIP3 H228445 5.054 5.801 5.432 0.3055 -0.3924 0.5734 + 4100TIP3 OH228446 0.836 3.656 0.689 -0.3316 -0.2500 0.2704 + 4100TIP3 H128447 0.881 3.717 0.747 0.1147 -0.0150 -0.2999 + 4100TIP3 H228448 0.898 3.642 0.617 0.0285 -2.2078 0.9010 + 4101TIP3 OH228449 0.307 0.573 0.208 -0.8493 -0.3778 0.3499 + 4101TIP3 H128450 0.218 0.608 0.205 -1.2491 -1.2113 1.6393 + 4101TIP3 H228451 0.363 0.651 0.220 -1.4793 0.0647 0.4510 + 4102TIP3 OH228452 3.265 4.793 6.379 0.0562 0.0902 0.6890 + 4102TIP3 H128453 3.237 4.711 6.338 2.5174 -0.7770 0.5724 + 4102TIP3 H228454 3.199 4.810 0.034 -1.0353 -1.4531 0.0784 + 4103TIP3 OH228455 1.651 3.562 4.734 0.2831 -0.2256 -0.1760 + 4103TIP3 H128456 1.573 3.541 4.683 -0.2440 -0.2371 0.6235 + 4103TIP3 H228457 1.673 3.480 4.779 1.2611 -0.4640 -1.0333 + 4104TIP3 OH228458 0.640 0.411 5.477 0.3449 0.0850 0.4546 + 4104TIP3 H128459 0.725 0.368 5.465 0.8127 1.3177 -0.8852 + 4104TIP3 H228460 0.617 0.444 5.391 -0.5802 1.4737 1.1949 + 4105TIP3 OH228461 6.380 4.392 4.861 -0.0453 0.2813 -0.0151 + 4105TIP3 H128462 6.472 4.384 4.836 -0.3830 -0.4440 -1.0980 + 4105TIP3 H228463 6.334 4.333 4.802 -1.3066 1.2301 -0.0264 + 4106TIP3 OH228464 6.237 1.604 0.646 -0.3209 0.6067 0.5781 + 4106TIP3 H128465 6.235 1.597 0.742 -0.3191 -0.0608 0.5306 + 4106TIP3 H228466 6.155 1.565 0.617 0.0610 0.0379 0.2603 + 4107TIP3 OH228467 2.397 2.264 0.647 0.8273 -0.2117 -0.1339 + 4107TIP3 H128468 2.408 2.356 0.623 -0.5471 0.0949 0.2932 + 4107TIP3 H228469 2.430 2.259 0.737 0.5690 -0.0525 -0.0292 + 4108TIP3 OH228470 2.587 3.062 5.872 0.1450 -0.2650 -0.0178 + 4108TIP3 H128471 2.574 2.967 5.870 -2.8607 0.0019 1.6054 + 4108TIP3 H228472 2.543 3.094 5.793 -1.4586 -0.0423 0.9334 + 4109TIP3 OH228473 3.485 2.519 1.076 -0.0558 -0.6331 0.2999 + 4109TIP3 H128474 3.462 2.522 0.983 -0.0565 -0.1397 0.3146 + 4109TIP3 H228475 3.570 2.563 1.081 -0.6172 0.4505 0.6970 + 4110TIP3 OH228476 5.241 2.168 5.826 0.1119 0.7060 0.1169 + 4110TIP3 H128477 5.170 2.120 5.869 0.5224 1.0567 1.2011 + 4110TIP3 H228478 5.244 2.131 5.738 0.0471 -0.8699 0.7386 + 4111TIP3 OH228479 6.796 1.436 0.488 0.0082 0.6125 0.4435 + 4111TIP3 H128480 6.832 1.513 0.445 0.9556 -0.7816 -1.4104 + 4111TIP3 H228481 6.745 1.392 0.419 0.0779 -0.7765 1.2530 + 4112TIP3 OH228482 1.967 0.346 5.484 0.4123 -0.7431 -0.0019 + 4112TIP3 H128483 1.875 0.330 5.507 0.3089 -0.5374 -0.2640 + 4112TIP3 H228484 1.968 0.343 5.388 0.4505 0.4354 -0.0552 + 4113TIP3 OH228485 1.579 1.467 6.396 0.3773 -0.2054 0.1759 + 4113TIP3 H128486 1.555 1.558 6.377 0.8138 0.0805 0.9323 + 4113TIP3 H228487 1.623 1.472 0.069 4.5818 -0.4538 -1.7801 + 4114TIP3 OH228488 6.050 5.888 0.587 -0.1668 -0.2291 -0.2745 + 4114TIP3 H128489 6.139 5.916 0.565 -0.2705 -0.6540 -1.2704 + 4114TIP3 H228490 6.012 5.963 0.634 0.2867 0.4572 -0.9803 + 4115TIP3 OH228491 0.649 1.700 0.575 0.5202 -0.6452 -0.2687 + 4115TIP3 H128492 0.694 1.670 0.654 0.0277 -2.7175 -0.7105 + 4115TIP3 H228493 0.559 1.670 0.585 0.3716 -0.6735 -1.4726 + 4116TIP3 OH228494 1.100 1.275 5.809 -0.1308 0.4329 -0.2316 + 4116TIP3 H128495 1.181 1.237 5.776 0.4922 0.3339 1.3256 + 4116TIP3 H228496 1.066 1.326 5.735 1.1105 0.1195 -1.0559 + 4117TIP3 OH228497 5.147 1.493 1.727 -0.2168 0.4936 0.0679 + 4117TIP3 H128498 5.162 1.476 1.634 -1.7586 0.2004 -0.1444 + 4117TIP3 H228499 5.078 1.432 1.752 -0.2345 0.9755 1.2637 + 4118TIP3 OH228500 3.999 6.526 1.317 -0.0307 0.0968 0.1259 + 4118TIP3 H128501 4.091 6.550 1.314 -0.5170 2.0215 -1.8398 + 4118TIP3 H228502 3.980 6.515 1.410 1.9291 0.5816 0.6325 + 4119TIP3 OH228503 0.513 6.392 5.884 -0.4560 -0.0815 0.1264 + 4119TIP3 H128504 0.599 6.350 5.882 0.8738 2.4564 -1.7352 + 4119TIP3 H228505 0.513 6.445 5.964 -0.6094 -0.6442 0.5050 + 4120TIP3 OH228506 4.571 0.880 5.283 0.4466 0.0459 0.5543 + 4120TIP3 H128507 4.539 0.790 5.281 0.8961 -0.1072 0.0148 + 4120TIP3 H228508 4.493 0.933 5.263 0.4417 -0.3004 -0.4062 + 4121TIP3 OH228509 5.433 1.320 1.703 -0.5078 0.7268 -0.1679 + 4121TIP3 H128510 5.367 1.302 1.636 1.2611 0.1615 -1.8605 + 4121TIP3 H228511 5.438 1.415 1.708 -1.3623 0.7751 -0.0770 + 4122TIP3 OH228512 4.537 1.200 5.627 0.5831 0.2788 -0.1804 + 4122TIP3 H128513 4.544 1.224 5.534 -0.4838 1.5006 0.0273 + 4122TIP3 H228514 4.501 1.278 5.669 -0.8445 -0.9276 0.9337 + 4123TIP3 OH228515 2.940 6.662 0.617 -0.1899 0.7179 0.1341 + 4123TIP3 H128516 2.982 6.722 0.679 0.6735 -0.3473 0.6232 + 4123TIP3 H228517 2.888 6.603 0.672 1.6204 -1.0754 0.0456 + 4124TIP3 OH228518 1.967 2.218 5.788 0.5195 -0.2269 -0.2648 + 4124TIP3 H128519 2.022 2.153 5.745 1.3344 0.3100 -0.0367 + 4124TIP3 H228520 1.951 2.284 5.721 0.0613 -0.4237 -0.3582 + 4125TIP3 OH228521 4.513 2.446 1.591 0.2282 0.0637 -0.0943 + 4125TIP3 H128522 4.442 2.510 1.594 -1.9742 -2.2296 1.8199 + 4125TIP3 H228523 4.589 2.493 1.625 -1.2759 1.6848 1.2574 + 4126TIP3 OH228524 4.736 4.975 0.853 -0.0310 -0.2463 0.4365 + 4126TIP3 H128525 4.795 4.953 0.925 -0.0670 -3.2044 -0.3267 + 4126TIP3 H228526 4.654 4.930 0.875 -0.7395 0.5674 -0.4384 + 4127TIP3 OH228527 6.429 2.319 1.676 -0.0723 -0.5098 -0.3040 + 4127TIP3 H128528 6.373 2.380 1.628 -0.4413 0.0431 0.8037 + 4127TIP3 H228529 6.370 2.248 1.702 -0.3239 0.1417 0.9859 + 4128TIP3 OH228530 5.796 6.550 5.713 -0.1380 -0.0832 -0.8279 + 4128TIP3 H128531 5.760 6.583 5.795 -1.1453 0.6941 -1.5447 + 4128TIP3 H228532 5.723 6.503 5.672 1.3958 -3.8868 0.4134 + 4129TIP3 OH228533 0.427 6.723 5.798 -0.3044 0.3603 0.3577 + 4129TIP3 H128534 0.351 6.767 5.758 -0.5658 -1.0145 -0.7509 + 4129TIP3 H228535 0.474 6.686 5.723 1.6991 1.4943 1.0025 + 4130TIP3 OH228536 3.992 0.132 0.570 0.0325 0.0771 -0.3625 + 4130TIP3 H128537 4.070 0.157 0.520 0.2490 -1.5274 -0.8853 + 4130TIP3 H228538 4.025 0.069 0.635 -0.6703 0.1297 0.0559 + 4131TIP3 OH228539 1.336 1.915 5.772 -0.7423 -0.3727 0.3603 + 4131TIP3 H128540 1.300 1.999 5.745 0.0202 0.4700 1.8609 + 4131TIP3 H228541 1.262 1.870 5.813 -1.1755 -0.4961 -0.5255 + 4132TIP3 OH228542 6.904 6.255 6.112 -0.6624 0.1445 0.3747 + 4132TIP3 H128543 0.062 6.193 6.119 -0.7379 0.1383 1.2045 + 4132TIP3 H228544 6.830 6.202 6.082 -0.0421 0.3860 -1.7320 + 4133TIP3 OH228545 5.287 5.889 5.098 -0.2246 -0.2381 0.5929 + 4133TIP3 H128546 5.356 5.868 5.034 -0.5901 2.3667 -0.7995 + 4133TIP3 H228547 5.222 5.820 5.086 -0.0347 -0.1288 -1.5559 + 4134TIP3 OH228548 2.539 3.282 0.801 0.0223 -0.4474 0.0305 + 4134TIP3 H128549 2.493 3.230 0.867 -1.3209 0.2850 -0.2887 + 4134TIP3 H228550 2.523 3.373 0.826 1.2725 -0.1755 -0.1331 + 4135TIP3 OH228551 3.278 0.828 0.116 0.7485 -0.2416 -0.5234 + 4135TIP3 H128552 3.281 0.840 0.211 3.0172 -0.1999 -0.5434 + 4135TIP3 H228553 3.368 0.807 0.092 0.3511 0.3770 -2.7642 + 4136TIP3 OH228554 6.004 0.750 5.696 -0.0004 0.2289 -0.4012 + 4136TIP3 H128555 5.926 0.744 5.641 0.4549 -0.4505 -0.9852 + 4136TIP3 H228556 5.969 0.752 5.785 -0.7168 0.7448 -0.6826 + 4137TIP3 OH228557 6.141 3.090 6.298 0.1981 0.5586 0.3191 + 4137TIP3 H128558 6.209 3.023 6.296 -1.1185 -0.8134 -1.6536 + 4137TIP3 H228559 6.142 3.128 6.211 -3.0714 -1.1855 -0.6321 + 4138TIP3 OH228560 3.857 3.758 1.276 -0.5257 -0.1051 -0.5324 + 4138TIP3 H128561 3.952 3.750 1.273 -0.4636 0.2898 0.1758 + 4138TIP3 H228562 3.841 3.835 1.330 -1.2512 -0.3450 -0.3889 + 4139TIP3 OH228563 3.133 1.565 5.274 -0.3878 0.5507 -0.7292 + 4139TIP3 H128564 3.172 1.489 5.230 0.6697 1.5157 -1.5379 + 4139TIP3 H228565 3.053 1.582 5.225 -0.2763 0.3691 -0.9796 + 4140TIP3 OH228566 2.329 0.519 5.703 -0.3649 0.1064 -0.2522 + 4140TIP3 H128567 2.356 0.510 5.611 -2.4021 0.1540 -0.8911 + 4140TIP3 H228568 2.391 0.582 5.740 0.5448 0.0211 -1.5560 + 4141TIP3 OH228569 3.585 4.794 5.835 -0.4601 0.6641 -0.1115 + 4141TIP3 H128570 3.610 4.788 5.743 -0.4669 0.1682 -0.0833 + 4141TIP3 H228571 3.497 4.829 5.834 -0.5248 0.4968 -0.3039 + 4142TIP3 OH228572 6.415 3.016 1.673 0.0852 -0.5188 0.3113 + 4142TIP3 H128573 6.452 3.013 1.585 1.4971 -1.9026 0.9118 + 4142TIP3 H228574 6.477 2.968 1.728 -0.2984 1.0378 2.2510 + 4143TIP3 OH228575 1.494 6.321 0.091 -0.4667 0.2401 0.2925 + 4143TIP3 H128576 1.560 6.252 0.087 1.1004 1.7219 -1.9841 + 4143TIP3 H228577 1.534 6.390 0.143 -0.5677 0.7965 -0.3529 + 4144TIP3 OH228578 6.006 3.559 6.193 0.7197 -0.2599 0.2075 + 4144TIP3 H128579 5.996 3.470 6.159 -1.2594 -0.5108 1.3098 + 4144TIP3 H228580 5.952 3.613 6.135 -0.1019 -0.1945 1.0120 + 4145TIP3 OH228581 6.804 3.590 5.273 -0.0401 -0.3291 -0.5428 + 4145TIP3 H128582 6.778 3.644 5.199 1.6955 1.4088 0.0423 + 4145TIP3 H228583 6.875 3.535 5.239 0.0097 -0.3168 -0.4604 + 4146TIP3 OH228584 5.941 6.268 5.955 -0.1297 0.4542 0.4642 + 4146TIP3 H128585 5.858 6.224 5.938 -0.1308 0.9749 -0.9160 + 4146TIP3 H228586 5.952 6.260 6.050 -0.4273 -1.9767 0.3618 + 4147TIP3 OH228587 3.453 2.743 1.532 0.2094 -0.0031 0.2160 + 4147TIP3 H128588 3.430 2.775 1.620 -0.0792 -1.0796 0.5499 + 4147TIP3 H228589 3.489 2.820 1.488 1.8476 0.2106 1.7999 + 4148TIP3 OH228590 6.860 2.416 0.398 0.3763 -0.3842 0.2564 + 4148TIP3 H128591 6.782 2.442 0.349 0.3660 -0.5643 0.1746 + 4148TIP3 H228592 6.830 2.405 0.488 -0.0411 -1.9613 -0.0404 + 4149TIP3 OH228593 6.741 0.311 4.866 0.1563 -0.1680 0.0622 + 4149TIP3 H128594 6.714 0.235 4.814 -0.1978 -0.8923 1.2768 + 4149TIP3 H228595 6.836 0.307 4.867 0.1510 -0.3752 -0.2056 + 4150TIP3 OH228596 1.244 2.907 5.004 -0.5684 0.1549 0.0490 + 4150TIP3 H128597 1.244 2.965 4.927 1.4256 -1.5307 -1.3232 + 4150TIP3 H228598 1.313 2.942 5.060 2.3588 -2.0736 -1.8923 + 4151TIP3 OH228599 4.545 3.742 6.033 -0.1784 -0.4680 0.1106 + 4151TIP3 H128600 4.510 3.829 6.049 -1.4612 -1.0899 0.8299 + 4151TIP3 H228601 4.530 3.694 6.115 1.7485 -0.9914 0.2149 + 4152TIP3 OH228602 3.017 6.849 0.818 -0.1208 0.5460 -0.1277 + 4152TIP3 H128603 3.022 6.793 0.896 0.6588 0.5454 -0.1696 + 4152TIP3 H228604 3.068 0.012 0.842 0.6792 0.2599 -0.8630 + 4153TIP3 OH228605 4.811 4.949 0.596 0.4680 0.6473 0.2513 + 4153TIP3 H128606 4.875 4.880 0.612 -1.8050 -1.2460 2.1411 + 4153TIP3 H228607 4.778 4.971 0.683 -2.7160 0.0995 -0.6773 + 4154TIP3 OH228608 3.359 3.149 6.220 0.4679 -0.7988 0.1091 + 4154TIP3 H128609 3.328 3.059 6.212 -1.3263 -0.1672 -0.3374 + 4154TIP3 H228610 3.281 3.203 6.212 1.5962 0.8519 -0.4195 + 4155TIP3 OH228611 1.389 4.504 5.743 -0.1893 0.0241 -0.1306 + 4155TIP3 H128612 1.443 4.474 5.816 2.2029 -0.4163 -1.9371 + 4155TIP3 H228613 1.418 4.594 5.727 1.6300 -0.8518 -2.3697 + 4156TIP3 OH228614 0.325 0.072 1.095 0.5828 0.0087 -0.4577 + 4156TIP3 H128615 0.338 0.062 1.189 -1.3177 -0.2257 -0.1808 + 4156TIP3 H228616 0.283 6.905 1.067 0.3086 0.4279 -1.3244 + 4157TIP3 OH228617 0.397 5.732 0.278 -0.0660 -0.3483 -0.5104 + 4157TIP3 H128618 0.446 5.672 0.335 -0.8172 -1.7307 -1.2607 + 4157TIP3 H228619 0.462 5.760 0.213 -0.2655 -2.3908 -1.6680 + 4158TIP3 OH228620 0.137 2.492 5.558 -0.4686 -0.4303 0.2472 + 4158TIP3 H128621 0.115 2.564 5.498 0.4761 -1.1079 -0.9582 + 4158TIP3 H228622 0.067 2.428 5.544 -2.7753 1.1837 3.1624 + 4159TIP3 OH228623 0.281 6.293 4.434 0.2343 0.1063 0.0872 + 4159TIP3 H128624 0.286 6.200 4.411 -1.9543 -0.3130 0.9898 + 4159TIP3 H228625 0.371 6.319 4.449 1.0039 -1.5892 -1.2378 + 4160TIP3 OH228626 1.742 4.501 0.721 0.6418 0.0189 0.1638 + 4160TIP3 H128627 1.707 4.426 0.674 0.4514 -0.5401 1.1708 + 4160TIP3 H228628 1.666 4.541 0.763 0.7319 0.8197 -0.3948 + 4161TIP3 OH228629 6.479 0.858 1.307 0.1160 0.2562 0.1463 + 4161TIP3 H128630 6.459 0.791 1.371 -0.5482 0.3517 0.0489 + 4161TIP3 H228631 6.547 0.819 1.251 0.4667 0.0574 0.7059 + 4162TIP3 OH228632 3.363 3.973 6.002 0.5563 -0.2304 -0.0506 + 4162TIP3 H128633 3.340 4.012 6.087 -2.1689 -0.3178 -0.6507 + 4162TIP3 H228634 3.295 3.908 5.987 2.0331 -1.5126 -1.5097 + 4163TIP3 OH228635 5.059 6.407 6.378 -0.2488 -0.2530 -0.0272 + 4163TIP3 H128636 5.004 6.455 0.027 0.4829 1.0769 -0.3623 + 4163TIP3 H228637 5.148 6.417 0.001 0.0619 -0.2985 -0.7823 + 4164TIP3 OH228638 2.914 1.595 5.037 -0.3132 0.1863 0.1711 + 4164TIP3 H128639 2.899 1.550 5.120 2.0704 0.7177 0.9677 + 4164TIP3 H228640 2.886 1.685 5.054 0.1501 0.2891 0.4011 + 4165TIP3 OH228641 1.703 4.928 0.946 -0.2078 -0.4227 -0.5036 + 4165TIP3 H128642 1.672 4.875 1.020 3.6808 -1.6959 0.4482 + 4165TIP3 H228643 1.702 5.018 0.979 -0.7490 -0.6826 0.2173 + 4166TIP3 OH228644 3.499 0.936 1.206 -0.2535 0.2970 -0.3078 + 4166TIP3 H128645 3.594 0.934 1.215 -0.2121 2.7967 0.7634 + 4166TIP3 H228646 3.469 0.857 1.249 1.3755 -1.6687 -2.5242 + 4167TIP3 OH228647 1.727 1.886 1.760 -0.2820 -0.0118 0.0229 + 4167TIP3 H128648 1.812 1.904 1.719 0.5561 0.0219 1.6820 + 4167TIP3 H228649 1.697 1.805 1.718 -0.0176 0.6183 -1.4331 + 4168TIP3 OH228650 0.750 1.588 0.104 -0.2102 0.1035 -0.3924 + 4168TIP3 H128651 0.822 1.534 0.070 -0.2392 0.1253 -0.4872 + 4168TIP3 H228652 0.755 1.577 0.199 -0.3207 -0.1974 -0.4215 + 4169TIP3 OH228653 0.307 0.882 6.328 -0.0200 -0.7033 0.3065 + 4169TIP3 H128654 0.260 0.885 6.245 1.4558 -0.6408 -0.5494 + 4169TIP3 H228655 0.253 0.825 6.383 -1.4694 -0.0489 -0.3773 + 4170TIP3 OH228656 2.034 4.027 0.233 0.0465 0.0436 0.0626 + 4170TIP3 H128657 2.036 3.952 0.174 -1.8265 1.3128 -1.7253 + 4170TIP3 H228658 2.085 4.094 0.189 -0.7080 0.7536 0.2469 + 4171TIP3 OH228659 2.310 2.904 6.005 -0.4809 -0.1445 0.0297 + 4171TIP3 H128660 2.389 2.944 6.041 0.3741 -1.6485 -0.1220 + 4171TIP3 H228661 2.340 2.858 5.926 -2.0372 1.8187 -1.8560 + 4172TIP3 OH228662 6.755 5.759 1.155 0.2852 0.0435 -0.1127 + 4172TIP3 H128663 6.765 5.716 1.069 0.8137 0.9582 -0.5268 + 4172TIP3 H228664 6.845 5.784 1.179 -0.2086 3.1511 -1.0803 + 4173TIP3 OH228665 4.537 2.012 1.716 0.0192 -0.2143 -0.3457 + 4173TIP3 H128666 4.522 1.949 1.786 0.4356 -1.1626 -1.0756 + 4173TIP3 H228667 4.629 2.039 1.727 0.0656 -0.3155 -0.4791 + 4174TIP3 OH228668 0.508 4.703 5.680 0.1947 0.2358 -0.4010 + 4174TIP3 H128669 0.501 4.637 5.748 0.1087 -0.5834 -1.1799 + 4174TIP3 H228670 0.595 4.690 5.642 0.1096 0.4481 -0.6770 + 4175TIP3 OH228671 4.134 1.107 0.930 0.5536 0.1877 -0.5753 + 4175TIP3 H128672 4.121 1.150 1.014 1.8194 0.3893 -0.4717 + 4175TIP3 H228673 4.187 1.030 0.950 -0.7180 -0.8304 -0.9303 + 4176TIP3 OH228674 5.640 0.758 0.997 0.1948 -0.8052 -0.4417 + 4176TIP3 H128675 5.575 0.761 1.066 -0.4930 1.0004 -1.1054 + 4176TIP3 H228676 5.698 0.833 1.014 -0.4366 0.1468 -2.1767 + 4177TIP3 OH228677 3.732 2.221 5.822 0.0778 -0.2941 -0.0411 + 4177TIP3 H128678 3.717 2.128 5.807 1.6720 -0.2991 -2.0155 + 4177TIP3 H228679 3.698 2.264 5.744 -0.3439 0.7631 0.7071 + 4178TIP3 OH228680 5.966 0.320 5.296 -0.3177 -0.0744 0.1183 + 4178TIP3 H128681 5.923 0.402 5.272 -0.4916 0.0278 0.7381 + 4178TIP3 H228682 6.059 0.339 5.290 -0.3473 -0.2354 -1.0383 + 4179TIP3 OH228683 2.127 3.427 0.202 -0.1036 -0.1577 0.1087 + 4179TIP3 H128684 2.038 3.461 0.211 -0.7706 -1.5134 -1.0596 + 4179TIP3 H228685 2.115 3.334 0.182 1.5734 -0.2893 -0.3868 + 4180TIP3 OH228686 0.507 3.654 5.509 -0.1120 0.0627 0.6375 + 4180TIP3 H128687 0.537 3.743 5.493 0.6121 -0.4643 -1.2462 + 4180TIP3 H228688 0.493 3.650 5.604 -0.4914 2.2475 0.7202 + 4181TIP3 OH228689 6.578 3.255 0.620 0.0731 -0.5369 -0.3031 + 4181TIP3 H128690 6.555 3.174 0.666 0.4071 0.0700 0.9614 + 4181TIP3 H228691 6.642 3.227 0.554 0.3448 -1.2808 0.2591 + 4182TIP3 OH228692 4.618 3.273 1.212 0.2732 -0.4265 -0.0505 + 4182TIP3 H128693 4.539 3.282 1.266 1.1066 0.3330 1.0808 + 4182TIP3 H228694 4.660 3.194 1.245 0.1158 -0.6988 -0.4960 + 4183TIP3 OH228695 5.859 2.656 1.121 -0.1452 -0.0501 0.2423 + 4183TIP3 H128696 5.828 2.712 1.193 -0.3040 1.1905 -0.7651 + 4183TIP3 H228697 5.780 2.620 1.083 -0.0473 -0.9059 0.8242 + 4184TIP3 OH228698 3.413 0.078 5.351 -0.1408 0.1098 0.3072 + 4184TIP3 H128699 3.386 0.161 5.311 -1.0219 0.4886 1.6320 + 4184TIP3 H228700 3.489 0.051 5.299 -0.6934 1.0127 -1.0440 + 4185TIP3 OH228701 3.388 0.138 0.741 -0.0246 -0.4539 0.0031 + 4185TIP3 H128702 3.442 0.106 0.669 -1.6757 0.0598 -1.5181 + 4185TIP3 H228703 3.343 0.061 0.774 -1.3086 -0.3278 -1.3392 + 4186TIP3 OH228704 5.621 6.665 5.377 -0.1437 -0.3100 0.2385 + 4186TIP3 H128705 5.545 6.691 5.325 0.0258 1.3192 0.7584 + 4186TIP3 H228706 5.679 6.622 5.313 0.0095 1.5533 -0.9366 + 4187TIP3 OH228707 6.826 1.882 1.297 -0.7683 -0.3718 0.5526 + 4187TIP3 H128708 6.750 1.919 1.341 0.0084 2.8950 -0.5859 + 4187TIP3 H228709 6.901 1.931 1.331 0.2241 0.0122 -1.9356 + 4188TIP3 OH228710 5.908 1.487 6.235 0.3650 0.4501 0.3402 + 4188TIP3 H128711 6.001 1.509 6.228 0.8070 -1.5413 -1.0333 + 4188TIP3 H228712 5.869 1.522 6.156 -0.0436 1.1315 0.8326 + 4189TIP3 OH228713 6.616 4.618 6.243 -0.2580 -0.3237 -0.3056 + 4189TIP3 H128714 6.549 4.622 6.311 -0.7356 1.5392 -0.8181 + 4189TIP3 H228715 6.567 4.611 6.161 0.1990 -0.1266 -0.6020 + 4190TIP3 OH228716 3.591 2.377 1.672 0.4389 0.4113 -0.1252 + 4190TIP3 H128717 3.672 2.330 1.652 1.2421 1.5908 0.2559 + 4190TIP3 H228718 3.617 2.445 1.734 -1.1230 -0.1139 1.1964 + 4191TIP3 OH228719 0.999 5.069 4.815 0.3937 -0.0508 -0.3220 + 4191TIP3 H128720 0.940 5.022 4.874 0.4517 0.7364 0.3866 + 4191TIP3 H228721 1.007 5.012 4.739 1.5186 -1.8442 1.0522 + 4192TIP3 OH228722 0.047 4.610 4.974 0.4558 0.1716 0.0543 + 4192TIP3 H128723 0.135 4.604 5.011 0.1150 0.7361 0.9733 + 4192TIP3 H228724 0.045 4.696 4.931 0.4558 0.0120 -0.2737 + 4193TIP3 OH228725 0.633 1.071 5.155 -0.0242 -0.1171 -0.1727 + 4193TIP3 H128726 0.713 1.031 5.121 0.4078 -0.5061 1.2150 + 4193TIP3 H228727 0.664 1.146 5.207 -0.6764 0.6697 -0.9020 + 4194TIP3 OH228728 2.905 4.713 6.338 -0.2007 -0.4284 -0.1183 + 4194TIP3 H128729 2.860 4.798 6.338 1.6677 0.6077 -0.5224 + 4194TIP3 H228730 2.953 4.711 0.009 -1.0583 -1.5898 0.3779 + 4195TIP3 OH228731 4.638 1.743 5.109 -0.4391 -0.0268 -0.7085 + 4195TIP3 H128732 4.556 1.758 5.061 -0.8986 -1.0143 -0.2525 + 4195TIP3 H228733 4.676 1.666 5.067 1.0173 1.2538 -1.8768 + 4196TIP3 OH228734 2.420 4.253 5.269 0.0183 0.4778 -0.0234 + 4196TIP3 H128735 2.379 4.172 5.236 1.7940 -0.8115 0.7450 + 4196TIP3 H228736 2.472 4.285 5.195 -2.7342 2.5386 -1.2606 + 4197TIP3 OH228737 2.578 3.478 4.902 -0.1848 -0.1031 -0.0099 + 4197TIP3 H128738 2.488 3.501 4.877 -0.7850 -1.5612 0.7188 + 4197TIP3 H228739 2.617 3.444 4.822 -0.7398 -0.7800 -0.0001 + 4198TIP3 OH228740 6.404 1.076 1.152 -0.0604 -0.4467 -0.2822 + 4198TIP3 H128741 6.489 1.088 1.109 -0.7410 -0.1100 -1.5997 + 4198TIP3 H228742 6.414 0.997 1.204 0.6272 -1.2773 -1.6065 + 4199TIP3 OH228743 5.522 2.199 5.480 -0.4162 0.0781 -0.2965 + 4199TIP3 H128744 5.563 2.229 5.561 1.5432 1.5840 -1.7255 + 4199TIP3 H228745 5.594 2.198 5.416 -2.2279 0.8732 -2.4917 + 4200TIP3 OH228746 4.936 2.934 6.023 0.3954 -0.0515 0.2450 + 4200TIP3 H128747 4.951 3.018 5.979 0.4529 -0.5613 -0.7559 + 4200TIP3 H228748 5.019 2.887 6.014 -0.1844 -0.9230 -0.8534 + 4201TIP3 OH228749 1.849 1.960 5.347 -0.5292 -0.2374 0.2291 + 4201TIP3 H128750 1.819 1.871 5.331 0.5509 -0.7657 1.1165 + 4201TIP3 H228751 1.893 1.985 5.265 -1.2210 -0.3300 -0.1854 + 4202TIP3 OH228752 6.566 2.305 6.373 0.0601 -0.4990 0.4950 + 4202TIP3 H128753 6.473 2.328 6.381 -0.0474 -1.2142 1.5827 + 4202TIP3 H228754 6.612 2.381 6.407 -0.1987 -0.8335 1.6263 + 4203TIP3 OH228755 1.221 2.421 0.515 0.2027 -0.5993 0.8142 + 4203TIP3 H128756 1.286 2.465 0.569 0.0988 0.0604 0.4142 + 4203TIP3 H228757 1.227 2.329 0.540 -1.2232 -0.0724 3.3917 + 4204TIP3 OH228758 4.971 5.232 5.611 -0.1212 -0.1315 -0.0870 + 4204TIP3 H128759 4.941 5.286 5.684 1.0018 0.3352 0.0575 + 4204TIP3 H228760 5.004 5.296 5.547 0.6213 -0.6057 -0.1936 + 4205TIP3 OH228761 4.726 6.707 0.775 -0.1288 -0.2808 -0.3462 + 4205TIP3 H128762 4.681 6.791 0.770 -0.9490 -0.6897 -0.1344 + 4205TIP3 H228763 4.695 6.668 0.857 -0.3331 -1.1045 -0.8046 + 4206TIP3 OH228764 3.565 4.899 5.037 0.3427 -0.3860 -0.6959 + 4206TIP3 H128765 3.638 4.843 5.010 -0.0552 -0.2740 -2.1170 + 4206TIP3 H228766 3.487 4.846 5.017 -0.0335 0.5584 -1.8571 + 4207TIP3 OH228767 4.540 4.123 0.383 0.4485 -0.3969 -0.3304 + 4207TIP3 H128768 4.483 4.046 0.382 -1.0399 0.6535 0.2885 + 4207TIP3 H228769 4.584 4.122 0.298 0.6035 -2.0270 -0.2537 + 4208TIP3 OH228770 1.026 4.550 4.489 -0.9695 0.0238 0.3592 + 4208TIP3 H128771 1.043 4.472 4.435 2.7521 1.0831 -0.2981 + 4208TIP3 H228772 0.963 4.600 4.438 -1.0269 -1.1244 -0.7621 + 4209TIP3 OH228773 6.011 0.550 5.476 0.7360 0.2541 -0.0768 + 4209TIP3 H128774 5.975 0.519 5.393 0.6464 2.5310 -0.9439 + 4209TIP3 H228775 6.094 0.592 5.453 -0.3675 3.0041 0.5449 + 4210TIP3 OH228776 2.067 4.649 0.190 -0.2885 -0.2115 -0.2057 + 4210TIP3 H128777 1.997 4.633 0.127 0.2709 -1.4816 -0.5425 + 4210TIP3 H228778 2.112 4.726 0.157 -0.7898 -0.1053 -0.6533 + 4211TIP3 OH228779 5.736 3.373 4.409 -0.3978 -0.4391 0.2533 + 4211TIP3 H128780 5.696 3.314 4.345 1.1539 -0.6236 -0.5813 + 4211TIP3 H228781 5.814 3.326 4.440 0.3788 0.8092 0.2317 + 4212TIP3 OH228782 0.679 2.893 1.335 0.7436 0.5135 -0.1529 + 4212TIP3 H128783 0.584 2.896 1.350 0.5563 2.2553 -1.3311 + 4212TIP3 H228784 0.717 2.927 1.416 0.5035 -1.7291 0.9711 + 4213TIP3 OH228785 2.659 0.759 6.033 1.0243 -0.5461 -0.0589 + 4213TIP3 H128786 2.723 0.819 5.996 -1.0526 2.7311 1.2086 + 4213TIP3 H228787 2.576 0.787 5.993 -0.2070 -1.7617 1.5530 + 4214TIP3 OH228788 0.603 5.585 1.072 -0.1487 -0.0189 0.0535 + 4214TIP3 H128789 0.542 5.524 1.113 0.7909 -0.5373 0.7469 + 4214TIP3 H228790 0.549 5.657 1.039 -1.0532 -0.1074 1.2952 + 4215TIP3 OH228791 5.345 4.324 0.272 -0.1558 -0.4517 0.1051 + 4215TIP3 H128792 5.283 4.355 0.206 1.0332 0.0662 -0.8198 + 4215TIP3 H228793 5.357 4.399 0.330 0.0732 -0.3395 -0.0850 + 4216TIP3 OH228794 3.803 2.488 0.361 -0.2628 0.1278 0.4079 + 4216TIP3 H128795 3.718 2.480 0.405 0.1247 -1.2682 0.9569 + 4216TIP3 H228796 3.857 2.537 0.423 -0.5293 0.6165 0.2583 + 4217TIP3 OH228797 3.115 0.555 0.836 -0.5055 0.4156 -0.4598 + 4217TIP3 H128798 3.109 0.627 0.899 -0.2443 0.1041 -0.0804 + 4217TIP3 H228799 3.135 0.478 0.888 -1.8148 -0.1405 -0.7470 + 4218TIP3 OH228800 1.005 5.070 5.275 -0.3688 0.6917 -0.4088 + 4218TIP3 H128801 1.065 5.076 5.201 0.9087 0.7127 0.5978 + 4218TIP3 H228802 1.007 5.157 5.315 1.1741 -0.0611 1.2883 + 4219TIP3 OH228803 2.948 3.933 1.599 -0.2984 -0.0778 0.4488 + 4219TIP3 H128804 2.992 3.875 1.661 0.6817 -0.5434 -0.6471 + 4219TIP3 H228805 2.978 4.021 1.623 -0.3821 -0.1979 0.9959 + 4220TIP3 OH228806 0.408 3.808 1.040 0.4166 -0.2928 -0.2783 + 4220TIP3 H128807 0.418 3.775 1.129 -1.2466 1.0013 0.4508 + 4220TIP3 H228808 0.475 3.762 0.989 0.7374 -1.8139 1.4237 + 4221TIP3 OH228809 3.767 2.535 1.823 -0.0726 0.7009 -0.3706 + 4221TIP3 H128810 3.749 2.601 1.891 1.6492 2.0079 -1.0843 + 4221TIP3 H228811 3.833 2.478 1.863 0.2334 0.8951 -0.5911 + 4222TIP3 OH228812 3.571 3.729 5.648 -0.4516 -0.6874 0.0900 + 4222TIP3 H128813 3.538 3.803 5.597 0.1821 -0.5716 -0.1699 + 4222TIP3 H228814 3.655 3.760 5.683 -0.8283 -0.7995 1.1250 + 4223TIP3 OH228815 0.965 2.991 5.572 -0.0769 -0.2481 -0.1732 + 4223TIP3 H128816 0.905 3.022 5.640 0.6621 1.5923 -0.2907 + 4223TIP3 H228817 0.910 2.944 5.510 -0.6457 -2.8415 2.1325 + 4224TIP3 OH228818 6.841 0.571 6.310 0.9552 0.3286 0.2574 + 4224TIP3 H128819 6.897 0.526 6.247 -0.6878 -0.1546 -0.9247 + 4224TIP3 H228820 6.788 0.631 6.257 0.1564 0.5646 1.2852 + 4225TIP3 OH228821 3.863 4.719 1.502 -0.4965 -0.1781 -0.0432 + 4225TIP3 H128822 3.916 4.658 1.554 -1.1437 0.0566 0.9279 + 4225TIP3 H228823 3.924 4.787 1.475 -0.6255 1.2506 2.8788 + 4226TIP3 OH228824 5.783 1.974 1.745 0.0779 -0.7851 -0.4620 + 4226TIP3 H128825 5.825 2.041 1.690 -2.6570 2.4990 1.0726 + 4226TIP3 H228826 5.835 1.972 1.825 0.7692 -1.3105 -0.9167 + 4227TIP3 OH228827 5.648 3.311 5.536 -0.1360 -0.4691 0.5119 + 4227TIP3 H128828 5.689 3.276 5.615 1.5407 1.1068 0.4318 + 4227TIP3 H228829 5.712 3.374 5.503 -2.5211 1.9695 0.1846 + 4228TIP3 OH228830 5.607 6.548 0.729 0.4956 -0.4796 -0.0979 + 4228TIP3 H128831 5.695 6.523 0.758 0.2122 0.0302 1.2518 + 4228TIP3 H228832 5.589 6.630 0.776 -0.6126 -0.4560 -0.5447 + 4229TIP3 OH228833 0.160 2.687 6.341 0.0972 0.7228 -0.1503 + 4229TIP3 H128834 0.201 2.739 6.410 -3.1504 0.6418 2.0829 + 4229TIP3 H228835 0.216 2.699 6.265 2.7235 2.5855 1.8990 + 4230TIP3 OH228836 5.666 6.127 0.675 0.3245 0.2268 -0.0374 + 4230TIP3 H128837 5.594 6.182 0.644 -1.2366 -2.0662 -0.7088 + 4230TIP3 H228838 5.646 6.108 0.766 0.4350 0.1108 -0.0360 + 4231TIP3 OH228839 2.970 4.179 0.614 -0.3368 0.1876 0.0873 + 4231TIP3 H128840 2.931 4.207 0.696 -2.1299 -2.2956 0.2024 + 4231TIP3 H228841 2.919 4.103 0.588 1.9790 -0.8417 -1.8802 + 4232TIP3 OH228842 6.753 4.138 0.956 0.1469 -0.7542 0.1354 + 4232TIP3 H128843 6.664 4.174 0.961 0.7422 1.1871 -1.7296 + 4232TIP3 H228844 6.771 4.108 1.045 -1.4714 1.1507 1.1914 + 4233TIP3 OH228845 6.913 5.696 6.267 -0.1169 -0.3576 -0.0752 + 4233TIP3 H128846 6.846 5.702 6.336 -0.7604 -0.4425 -0.6870 + 4233TIP3 H228847 6.868 5.653 6.194 0.7514 -0.8662 -0.3209 + 4234TIP3 OH228848 2.099 5.488 0.136 -0.1503 0.0277 0.0078 + 4234TIP3 H128849 2.164 5.527 0.194 3.0475 -1.9711 -1.8908 + 4234TIP3 H228850 2.101 5.543 0.058 2.5065 -2.1643 -1.6667 + 4235TIP3 OH228851 4.981 4.324 0.375 -0.0770 0.3116 0.5122 + 4235TIP3 H128852 5.053 4.339 0.437 0.6086 -1.2891 0.1638 + 4235TIP3 H228853 4.945 4.239 0.402 -0.2204 -0.0702 -0.8500 + 4236TIP3 OH228854 3.131 2.493 0.278 -0.2735 -0.4084 -0.7129 + 4236TIP3 H128855 3.225 2.504 0.265 -0.3601 0.9079 -0.3484 + 4236TIP3 H228856 3.103 2.437 0.206 0.5544 0.3163 -1.6226 + 4237TIP3 OH228857 5.340 3.123 4.549 -0.1277 0.0430 0.3966 + 4237TIP3 H128858 5.394 3.072 4.488 -0.7599 0.0721 -0.2010 + 4237TIP3 H228859 5.251 3.117 4.513 -0.1207 2.1687 -0.1067 + 4238TIP3 OH228860 6.395 2.191 1.212 -0.2554 0.1621 0.1469 + 4238TIP3 H128861 6.355 2.242 1.282 1.2623 -1.2227 2.1468 + 4238TIP3 H228862 6.475 2.239 1.190 -0.9860 0.8720 -1.0748 + 4239TIP3 OH228863 5.688 6.199 5.795 -0.0604 -0.0262 -0.4574 + 4239TIP3 H128864 5.597 6.227 5.787 0.2925 1.6475 0.7778 + 4239TIP3 H228865 5.683 6.112 5.835 -1.1137 -0.2458 -1.0318 + 4240TIP3 OH228866 5.818 2.411 5.958 0.2309 -0.0726 0.1241 + 4240TIP3 H128867 5.876 2.357 6.010 1.9086 2.2985 0.8551 + 4240TIP3 H228868 5.793 2.483 6.015 -1.1109 0.4988 -1.1042 + 4241TIP3 OH228869 5.797 4.638 4.217 -0.3042 -0.2567 0.0254 + 4241TIP3 H128870 5.768 4.724 4.187 0.0066 -0.3950 -0.6896 + 4241TIP3 H228871 5.870 4.616 4.159 -0.7631 -1.2566 -0.1857 + 4242TIP3 OH228872 4.289 6.032 5.791 -0.2839 0.1728 -0.3355 + 4242TIP3 H128873 4.351 6.069 5.727 -0.2737 0.0011 -0.4284 + 4242TIP3 H228874 4.253 5.955 5.746 -0.2430 0.0244 -0.1152 + 4243TIP3 OH228875 5.717 5.762 5.411 -0.5663 -0.1931 -0.1156 + 4243TIP3 H128876 5.775 5.765 5.336 -0.0222 -0.7758 0.2702 + 4243TIP3 H228877 5.638 5.808 5.382 -0.0014 0.4266 -0.7112 + 4244TIP3 OH228878 4.984 6.088 5.715 0.0847 -0.3250 -0.1362 + 4244TIP3 H128879 5.041 6.056 5.785 0.4795 -2.5235 -1.3627 + 4244TIP3 H228880 5.041 6.098 5.639 -0.0313 3.4263 0.0682 + 4245TIP3 OH228881 3.810 0.391 0.294 -0.1953 0.2020 0.0497 + 4245TIP3 H128882 3.826 0.300 0.316 0.2680 -0.0969 -1.3857 + 4245TIP3 H228883 3.896 0.426 0.270 -0.2859 1.1622 1.0619 + 4246TIP3 OH228884 5.265 5.603 4.991 -0.1348 -0.4500 0.1209 + 4246TIP3 H128885 5.346 5.568 4.954 1.3282 2.4269 0.2802 + 4246TIP3 H228886 5.276 5.594 5.085 -1.0633 -2.1135 0.0939 + 4247TIP3 OH228887 6.644 4.444 0.965 -0.0681 0.1546 0.1375 + 4247TIP3 H128888 6.717 4.437 1.027 0.1851 0.6390 -0.0974 + 4247TIP3 H228889 6.588 4.368 0.984 0.6095 -0.3431 0.1735 + 4248TIP3 OH228890 5.404 5.999 0.390 0.6358 0.0536 0.1012 + 4248TIP3 H128891 5.327 6.045 0.425 2.1589 0.7711 2.7694 + 4248TIP3 H228892 5.377 5.907 0.386 -0.5404 0.3626 0.4825 + 4249TIP3 OH228893 0.544 6.637 6.032 0.1817 0.1129 -0.1625 + 4249TIP3 H128894 0.638 6.638 6.014 0.2402 -1.5759 -0.1505 + 4249TIP3 H228895 0.504 6.671 5.952 0.7322 -1.1140 -0.9934 + 4250TIP3 OH228896 4.077 0.103 0.079 -0.1501 0.4974 -0.3596 + 4250TIP3 H128897 4.164 0.140 0.093 1.1694 -2.2957 -0.4735 + 4250TIP3 H228898 4.075 0.083 6.397 -1.6151 2.0445 -0.6995 + 4251TIP3 OH228899 1.326 5.883 4.845 -0.0098 -0.2684 0.0322 + 4251TIP3 H128900 1.236 5.853 4.851 0.1430 -0.7761 -0.1899 + 4251TIP3 H228901 1.332 5.929 4.762 -0.0299 -0.3491 -0.0137 + 4252TIP3 OH228902 4.367 0.355 0.249 0.0566 0.2307 -0.1550 + 4252TIP3 H128903 4.433 0.404 0.298 -0.9769 1.4646 0.0431 + 4252TIP3 H228904 4.336 0.417 0.183 -0.6836 -0.4354 -0.4439 + 4253TIP3 OH228905 2.252 2.998 5.473 -0.2685 0.0153 0.8899 + 4253TIP3 H128906 2.246 2.919 5.419 -0.8968 0.9891 -0.5173 + 4253TIP3 H228907 2.297 3.062 5.419 1.1141 0.3679 2.3762 + 4254TIP3 OH228908 4.464 2.532 5.746 0.2428 -0.3750 -0.3276 + 4254TIP3 H128909 4.385 2.548 5.694 1.1159 1.6554 -1.1530 + 4254TIP3 H228910 4.534 2.526 5.681 1.1672 0.7964 0.5176 + 4255TIP3 OH228911 0.047 6.024 4.847 0.1137 -0.0085 -0.6576 + 4255TIP3 H128912 0.047 6.081 4.770 1.1011 -1.2894 -1.6454 + 4255TIP3 H228913 0.140 6.007 4.864 -0.0855 0.2384 0.8342 + 4256TIP3 OH228914 5.332 3.494 1.043 0.5246 0.3666 -0.7417 + 4256TIP3 H128915 5.304 3.456 0.960 0.4470 -0.0423 -0.5281 + 4256TIP3 H228916 5.421 3.525 1.026 0.1526 1.2043 -1.2721 + 4257TIP3 OH228917 5.246 4.344 5.806 0.0045 -0.5840 -0.1764 + 4257TIP3 H128918 5.302 4.267 5.822 -0.2386 -0.5600 0.8633 + 4257TIP3 H228919 5.257 4.363 5.713 1.1510 -1.0364 -0.1487 + 4258TIP3 OH228920 4.189 3.758 0.781 0.2998 -0.2116 -0.0672 + 4258TIP3 H128921 4.180 3.803 0.866 -0.4237 0.8613 -0.6867 + 4258TIP3 H228922 4.099 3.746 0.751 0.4600 -2.3066 0.1522 + 4259TIP3 OH228923 6.107 6.191 5.753 -0.4942 -0.2105 -0.1729 + 4259TIP3 H128924 6.083 6.211 5.843 -0.1733 0.0117 -0.1360 + 4259TIP3 H228925 6.024 6.190 5.705 -0.6313 -0.0238 0.0641 + 4260TIP3 OH228926 1.760 3.193 1.759 0.0086 0.1034 -0.0147 + 4260TIP3 H128927 1.771 3.284 1.732 -0.0774 -0.1104 -0.8061 + 4260TIP3 H228928 1.676 3.167 1.722 -0.9879 0.3203 1.9996 + 4261TIP3 OH228929 2.053 3.913 0.477 -0.2220 -0.5063 0.3132 + 4261TIP3 H128930 1.973 3.938 0.523 -0.5302 -0.6635 -0.1312 + 4261TIP3 H228931 2.040 3.944 0.387 -0.7119 -2.4181 -0.3143 + 4262TIP3 OH228932 0.344 5.591 6.015 -0.6783 0.0399 0.2082 + 4262TIP3 H128933 0.366 5.662 5.955 3.0537 -0.6481 0.4975 + 4262TIP3 H228934 0.338 5.632 6.101 -0.1966 0.2546 0.1427 + 4263TIP3 OH228935 2.809 5.712 5.597 -0.4803 -0.2443 -0.0313 + 4263TIP3 H128936 2.760 5.703 5.678 1.0932 1.3937 1.2074 + 4263TIP3 H228937 2.743 5.709 5.528 -2.3681 1.7900 1.5224 + 4264TIP3 OH228938 6.567 3.668 4.828 0.2247 -0.0517 0.2558 + 4264TIP3 H128939 6.518 3.665 4.746 -1.0166 -1.5886 1.0061 + 4264TIP3 H228940 6.630 3.597 4.821 -0.5782 -0.8577 1.0257 + 4265TIP3 OH228941 2.753 3.964 1.392 -0.3666 -0.3201 0.4501 + 4265TIP3 H128942 2.804 3.943 1.470 -0.6956 -1.5206 0.3646 + 4265TIP3 H228943 2.693 3.890 1.382 -0.5423 -0.0330 -0.7620 + 4266TIP3 OH228944 6.126 2.243 0.733 -0.0542 -0.3367 0.4819 + 4266TIP3 H128945 6.115 2.231 0.828 -1.2193 -1.7283 0.2123 + 4266TIP3 H228946 6.216 2.213 0.716 -0.1696 -1.0243 1.0236 + 4267TIP3 OH228947 3.824 5.657 0.387 0.5270 -0.7791 -0.0200 + 4267TIP3 H128948 3.888 5.646 0.457 0.9804 -0.8231 -0.4317 + 4267TIP3 H228949 3.877 5.663 0.307 -0.0089 -1.7775 -0.4790 + 4268TIP3 OH228950 0.078 6.417 0.028 0.4251 0.2989 0.1626 + 4268TIP3 H128951 0.124 6.378 0.102 0.6255 1.0277 0.4368 + 4268TIP3 H228952 0.095 6.357 6.367 -0.2078 -0.6946 0.8127 + 4269TIP3 OH228953 4.859 5.967 4.906 -0.0728 -0.2700 0.3404 + 4269TIP3 H128954 4.939 6.018 4.917 -0.8201 1.0078 0.0383 + 4269TIP3 H228955 4.788 6.032 4.910 -1.0121 -1.1781 -0.8228 + 4270TIP3 OH228956 0.549 5.550 0.380 -0.3992 -0.7520 -0.3169 + 4270TIP3 H128957 0.635 5.509 0.372 -0.4174 -0.9934 0.6807 + 4270TIP3 H228958 0.502 5.497 0.445 -0.0289 1.4733 1.9146 + 4271TIP3 OH228959 5.984 3.761 5.781 0.2686 0.5292 0.2857 + 4271TIP3 H128960 6.056 3.767 5.719 -0.0254 1.6293 0.0391 + 4271TIP3 H228961 5.975 3.667 5.797 -0.3348 0.1068 -2.1464 + 4272TIP3 OH228962 3.627 4.755 6.312 0.4956 -0.3405 -0.7925 + 4272TIP3 H128963 3.606 4.817 6.241 0.5706 -0.9784 -1.3852 + 4272TIP3 H228964 3.719 4.733 6.298 0.2344 -1.2756 -1.1472 + 4273TIP3 OH228965 3.462 6.215 6.337 -0.0210 -0.4217 -0.1245 + 4273TIP3 H128966 3.465 6.255 6.250 -1.1879 -0.4908 -0.2119 + 4273TIP3 H228967 3.464 6.290 6.397 3.1341 -0.4194 -0.0805 + 4274TIP3 OH228968 3.804 4.452 4.840 0.2093 -0.7854 0.4524 + 4274TIP3 H128969 3.754 4.524 4.801 1.6239 -0.4569 -0.8616 + 4274TIP3 H228970 3.740 4.404 4.892 -2.0059 -1.5939 -2.7548 + 4275TIP3 OH228971 5.120 1.201 0.105 0.0252 0.3043 -0.4401 + 4275TIP3 H128972 5.172 1.205 0.185 1.5109 1.5331 -1.3958 + 4275TIP3 H228973 5.030 1.210 0.134 0.6319 2.3981 1.0282 + 4276TIP3 OH228974 2.588 6.338 5.658 0.2076 0.4302 -0.9758 + 4276TIP3 H128975 2.656 6.401 5.636 1.7953 -0.8239 0.1015 + 4276TIP3 H228976 2.554 6.366 5.742 1.3701 -0.4345 -0.1771 + 4277TIP3 OH228977 4.980 5.090 6.055 0.5726 0.0511 0.0366 + 4277TIP3 H128978 4.913 5.053 5.998 -0.5012 -0.0004 1.2590 + 4277TIP3 H228979 4.942 5.173 6.084 1.4989 0.5131 -0.0619 + 4278TIP3 OH228980 5.467 5.555 6.340 0.2065 -0.0946 0.0643 + 4278TIP3 H128981 5.421 5.624 6.292 0.8404 0.5627 0.3850 + 4278TIP3 H228982 5.543 5.535 6.285 -0.5717 -1.3608 -0.5933 + 4279TIP3 OH228983 0.210 5.293 4.928 0.4586 0.4456 -0.1984 + 4279TIP3 H128984 0.198 5.198 4.930 -0.7665 0.5880 0.9383 + 4279TIP3 H228985 0.193 5.317 4.837 -1.2627 -0.2119 -0.0861 + 4280TIP3 OH228986 2.080 2.687 0.821 -0.3286 0.8041 -0.7246 + 4280TIP3 H128987 2.073 2.653 0.732 -0.8274 -0.3476 -0.2625 + 4280TIP3 H228988 2.018 2.635 0.872 -0.0750 1.4616 0.3010 + 4281TIP3 OH228989 1.957 3.840 0.027 -0.1428 0.1071 0.5362 + 4281TIP3 H128990 1.948 3.909 6.374 -1.1033 1.7310 2.2733 + 4281TIP3 H228991 1.899 3.770 6.409 0.5812 0.1536 -1.0704 + 4282TIP3 OH228992 4.583 1.890 0.532 0.0638 -0.7129 -0.3525 + 4282TIP3 H128993 4.581 1.938 0.615 0.3436 -1.9201 0.3884 + 4282TIP3 H228994 4.577 1.957 0.464 0.8050 0.3810 0.6316 + 4283TIP3 OH228995 4.744 3.326 4.748 -0.2237 -0.4491 -0.3345 + 4283TIP3 H128996 4.738 3.375 4.666 -5.4515 -1.2411 -0.7758 + 4283TIP3 H228997 4.689 3.375 4.809 0.2752 -2.0164 1.4734 + 4284TIP3 OH228998 2.002 6.427 5.032 -0.5932 -0.2717 -0.1715 + 4284TIP3 H128999 1.907 6.431 5.027 -0.5706 0.4478 -0.0164 + 4284TIP3 H229000 2.026 6.356 4.971 -1.2358 -0.6251 -0.0230 + 4285TIP3 OH229001 4.193 1.202 5.106 -0.1395 -0.0624 -0.2011 + 4285TIP3 H129002 4.120 1.255 5.136 -0.6889 -0.7262 -0.3390 + 4285TIP3 H229003 4.198 1.220 5.012 -0.8522 -0.8527 -0.4069 + 4286TIP3 OH229004 5.788 5.640 5.659 0.2448 0.7584 0.2399 + 4286TIP3 H129005 5.852 5.570 5.645 0.2064 0.7997 -0.1389 + 4286TIP3 H229006 5.780 5.683 5.574 -2.2112 -0.8726 -0.4439 + 4287TIP3 OH229007 3.196 3.467 0.838 0.8959 0.7909 -0.4565 + 4287TIP3 H129008 3.126 3.444 0.899 -0.0572 -0.2460 -1.8593 + 4287TIP3 H229009 3.271 3.487 0.893 -0.3271 1.3291 1.0832 + 4288TIP3 OH229010 4.254 4.473 5.784 -0.2870 -0.0997 -0.0687 + 4288TIP3 H129011 4.163 4.494 5.764 -0.2068 0.7772 0.4463 + 4288TIP3 H229012 4.278 4.407 5.718 -1.2157 -0.1713 -0.3517 + 4289TIP3 OH229013 0.127 1.808 0.252 -0.0860 0.0420 0.0673 + 4289TIP3 H129014 0.208 1.789 0.299 1.1991 -0.7491 -2.3111 + 4289TIP3 H229015 0.125 1.903 0.243 0.6040 0.0659 0.1440 + 4290TIP3 OH229016 0.287 1.540 0.526 0.1772 0.2575 -0.3578 + 4290TIP3 H129017 0.277 1.449 0.497 -1.3642 0.0837 0.6001 + 4290TIP3 H229018 0.322 1.533 0.615 2.4132 0.7085 -1.1470 + 4291TIP3 OH229019 6.253 5.117 5.018 -0.0333 0.2000 -0.1853 + 4291TIP3 H129020 6.160 5.116 4.999 -0.0656 0.6044 -0.0594 + 4291TIP3 H229021 6.292 5.061 4.951 -0.4431 -0.5248 0.1769 + 4292TIP3 OH229022 6.855 4.347 5.410 0.0089 0.1073 0.2465 + 4292TIP3 H129023 6.799 4.313 5.339 0.7649 -0.3913 -0.1227 + 4292TIP3 H229024 6.901 4.421 5.370 2.8587 -2.0706 -0.8789 + 4293TIP3 OH229025 2.070 2.962 1.014 -0.5130 0.2255 0.0542 + 4293TIP3 H129026 2.018 2.943 1.093 0.0210 -0.2417 0.2980 + 4293TIP3 H229027 2.054 2.888 0.956 -1.5132 0.9320 -0.6128 + 4294TIP3 OH229028 2.007 3.132 5.455 0.3740 -0.3866 0.3672 + 4294TIP3 H129029 2.010 3.127 5.359 -0.8747 0.6752 0.2497 + 4294TIP3 H229030 2.096 3.112 5.482 0.6193 -1.2808 -0.9865 + 4295TIP3 OH229031 2.317 2.221 1.424 -0.0213 0.3621 0.5755 + 4295TIP3 H129032 2.374 2.195 1.497 -0.5610 -0.8115 0.6043 + 4295TIP3 H229033 2.229 2.198 1.453 -0.1357 -1.2161 -0.8847 + 4296TIP3 OH229034 1.443 1.616 5.229 0.1960 -0.5001 0.2373 + 4296TIP3 H129035 1.433 1.624 5.134 0.2333 1.1679 0.3368 + 4296TIP3 H229036 1.493 1.535 5.242 -1.0871 -1.5436 -1.0633 + 4297TIP3 OH229037 1.451 2.243 5.004 0.4629 0.4225 0.2286 + 4297TIP3 H129038 1.371 2.236 4.952 1.5320 0.3581 -1.4803 + 4297TIP3 H229039 1.483 2.332 4.987 1.9699 -0.3147 -1.0264 + 4298TIP3 OH229040 1.994 5.449 5.209 0.7405 0.0264 0.1466 + 4298TIP3 H129041 2.042 5.407 5.138 -0.8939 -0.8797 -0.4920 + 4298TIP3 H229042 2.061 5.474 5.273 2.0431 -1.0793 -0.7359 + 4299TIP3 OH229043 4.866 4.987 6.309 -0.0858 0.2090 -0.1502 + 4299TIP3 H129044 4.887 5.067 6.259 -0.7847 1.5222 1.5660 + 4299TIP3 H229045 4.949 4.962 6.350 0.9447 -1.8621 -3.0903 + 4300TIP3 OH229046 4.854 2.743 5.715 0.5297 -0.0687 0.3966 + 4300TIP3 H129047 4.804 2.677 5.667 1.3679 -1.1129 0.9224 + 4300TIP3 H229048 4.791 2.781 5.777 -0.0657 -0.0507 -0.2081 + 4301TIP3 OH229049 4.530 2.466 6.310 -0.4645 -0.2090 0.7735 + 4301TIP3 H129050 4.460 2.500 6.365 -1.5131 -0.6772 -0.2324 + 4301TIP3 H229051 4.488 2.445 6.227 1.2628 1.5886 -0.6836 + 4302TIP3 OH229052 5.527 1.333 0.579 -0.8398 -0.1697 -0.2921 + 4302TIP3 H129053 5.594 1.333 0.648 -2.1178 0.9807 0.9988 + 4302TIP3 H229054 5.455 1.383 0.616 -2.1640 -0.8106 -1.9171 + 4303TIP3 OH229055 2.504 5.396 0.032 0.3020 -0.2578 -0.0211 + 4303TIP3 H129056 2.470 5.467 6.390 -2.6724 -1.8331 -0.4533 + 4303TIP3 H229057 2.592 5.380 0.000 -0.0203 1.3411 -1.8348 + 4304TIP3 OH229058 0.665 6.600 0.972 -0.0966 0.1136 0.2079 + 4304TIP3 H129059 0.643 6.507 0.970 -0.8491 0.3036 -0.3512 + 4304TIP3 H229060 0.630 6.631 1.056 -1.3171 0.2521 -0.3439 + 4305TIP3 OH229061 0.212 5.349 5.219 -0.1242 1.0188 0.1220 + 4305TIP3 H129062 0.258 5.275 5.259 -2.7134 -0.2202 1.0785 + 4305TIP3 H229063 0.193 5.320 5.129 -2.8960 -0.5393 1.0567 + 4306TIP3 OH229064 0.318 5.865 5.854 0.1452 -0.0321 -0.1344 + 4306TIP3 H129065 0.407 5.844 5.883 -0.2880 -1.0558 0.5373 + 4306TIP3 H229066 0.328 5.905 5.768 1.2446 -0.2862 -0.1289 + 4307TIP3 OH229067 2.688 2.016 5.311 -0.2201 -0.0677 0.9311 + 4307TIP3 H129068 2.659 2.102 5.280 0.2391 -0.4898 -0.7279 + 4307TIP3 H229069 2.614 1.958 5.294 0.8475 -0.7844 -1.6951 + 4308TIP3 OH229070 4.870 2.099 5.686 0.1327 -0.0976 0.4539 + 4308TIP3 H129071 4.937 2.039 5.719 0.0583 0.2464 1.2506 + 4308TIP3 H229072 4.914 2.148 5.616 0.4314 -0.5125 0.3446 + 4309TIP3 OH229073 0.645 1.225 5.983 -0.2139 0.0699 -0.0236 + 4309TIP3 H129074 0.576 1.291 5.978 -0.3180 0.0041 0.4683 + 4309TIP3 H229075 0.603 1.144 5.953 0.1867 0.4112 -1.6122 + 4310TIP3 OH229076 5.609 4.239 5.632 0.8682 0.4217 0.1017 + 4310TIP3 H129077 5.521 4.258 5.601 0.1274 -1.7681 0.6709 + 4310TIP3 H229078 5.663 4.309 5.596 -1.0461 1.6715 -0.4760 + 4311TIP3 OH229079 5.122 5.412 5.969 -0.6721 0.0594 -0.0222 + 4311TIP3 H129080 5.169 5.445 5.892 1.4189 1.3198 1.6644 + 4311TIP3 H229081 5.181 5.347 6.007 -0.8511 0.7236 1.4543 + 4312TIP3 OH229082 0.767 5.317 5.208 0.9297 -0.1041 0.1886 + 4312TIP3 H129083 0.731 5.356 5.288 0.5663 1.3895 -0.6519 + 4312TIP3 H229084 0.861 5.331 5.216 0.9505 -0.4511 0.5979 + 4313TIP3 OH229085 2.362 5.712 0.423 -0.8340 -0.3941 -0.0381 + 4313TIP3 H129086 2.372 5.666 0.507 -2.5655 0.9493 0.9825 + 4313TIP3 H229087 2.415 5.791 0.432 2.3212 -2.0662 -1.8763 + 4314TIP3 OH229088 2.663 4.158 5.805 0.5057 0.2657 -0.2002 + 4314TIP3 H129089 2.572 4.186 5.812 0.7588 1.0310 0.1129 + 4314TIP3 H229090 2.665 4.070 5.842 -0.1455 0.1616 -0.4110 + 4315TIP3 OH229091 3.216 1.261 6.052 0.1653 1.0202 -0.1301 + 4315TIP3 H129092 3.282 1.322 6.083 1.0218 -1.1484 2.7318 + 4315TIP3 H229093 3.265 1.192 6.007 -0.1822 -0.1197 1.1775 + 4316TIP3 OH229094 6.836 5.345 0.499 0.4332 -0.1381 -0.5288 + 4316TIP3 H129095 6.857 5.258 0.463 -0.0308 0.0257 -1.2260 + 4316TIP3 H229096 0.005 5.391 0.501 0.5016 -0.2126 -1.2592 + 4317TIP3 OH229097 2.854 2.728 5.161 -0.0959 -0.3230 0.4406 + 4317TIP3 H129098 2.785 2.668 5.130 -1.4306 1.9180 -1.2233 + 4317TIP3 H229099 2.829 2.813 5.125 3.7698 0.5553 -0.5975 + 4318TIP3 OH229100 0.340 1.352 5.668 -0.6747 -0.1742 -0.5696 + 4318TIP3 H129101 0.301 1.397 5.593 -1.8584 -0.7778 -0.3389 + 4318TIP3 H229102 0.393 1.419 5.712 -0.2374 0.2733 -1.7355 + 4319TIP3 OH229103 4.452 4.620 5.906 -0.2691 -0.1570 0.5774 + 4319TIP3 H129104 4.520 4.557 5.885 1.3538 0.9251 2.2641 + 4319TIP3 H229105 4.373 4.585 5.866 1.3986 -1.0714 -2.1498 + 4320TIP3 OH229106 3.737 6.707 0.619 -0.2746 0.4131 -0.2865 + 4320TIP3 H129107 3.714 6.778 0.678 1.4901 1.5569 -0.9287 + 4320TIP3 H229108 3.772 6.638 0.676 2.1131 1.7859 0.0044 + 4321TIP3 OH229109 3.795 6.216 5.668 -0.1886 0.2140 -0.2442 + 4321TIP3 H129110 3.856 6.160 5.620 -0.3958 -0.1349 -0.1032 + 4321TIP3 H229111 3.782 6.292 5.611 -0.4998 -0.2362 -0.7811 + 4322TIP3 OH229112 2.306 4.695 4.652 -0.1649 0.3910 -0.2646 + 4322TIP3 H129113 2.230 4.645 4.622 -0.3047 0.9574 -0.8840 + 4322TIP3 H229114 2.339 4.738 4.573 1.0488 -0.1671 -0.0831 + 4323TIP3 OH229115 6.282 0.851 6.125 0.7176 -0.1403 -0.6802 + 4323TIP3 H129116 6.298 0.907 6.049 -0.2738 1.3418 0.1508 + 4323TIP3 H229117 6.321 0.898 6.198 -1.0936 0.0828 0.2151 + 4324TIP3 OH229118 4.143 1.883 0.842 0.2191 -0.7063 -0.2109 + 4324TIP3 H129119 4.069 1.942 0.859 -0.0306 -0.8899 -0.6393 + 4324TIP3 H229120 4.187 1.875 0.926 0.0108 -0.2377 -0.0534 + 4325TIP3 OH229121 0.668 2.972 0.727 -0.0309 0.1412 0.9328 + 4325TIP3 H129122 0.600 2.946 0.664 -0.7594 0.8037 1.4250 + 4325TIP3 H229123 0.671 2.901 0.790 -1.3703 0.7791 1.7664 + 4326TIP3 OH229124 0.631 4.405 6.124 -0.0099 -0.0949 -0.5685 + 4326TIP3 H129125 0.679 4.428 6.203 -1.0547 -0.1450 0.0947 + 4326TIP3 H229126 0.607 4.489 6.085 -0.5058 -0.0635 -0.2010 + 4327TIP3 OH229127 4.650 2.828 5.891 -0.1354 -0.6021 0.2862 + 4327TIP3 H129128 4.568 2.874 5.874 0.2388 0.0503 0.1960 + 4327TIP3 H229129 4.683 2.866 5.972 0.7522 0.1452 -0.3930 + 4328TIP3 OH229130 6.505 1.180 0.516 -0.1272 -0.3527 -0.6859 + 4328TIP3 H129131 6.509 1.113 0.447 2.4913 0.5522 -1.5224 + 4328TIP3 H229132 6.559 1.145 0.587 0.5720 0.4884 -0.7943 + 4329TIP3 OH229133 0.887 0.983 0.893 0.2355 0.1978 0.1659 + 4329TIP3 H129134 0.869 1.057 0.836 0.0782 1.1064 1.3752 + 4329TIP3 H229135 0.922 1.021 0.973 -1.2011 -0.9143 1.3795 + 4330TIP3 OH229136 3.809 0.056 0.891 -0.5586 0.2719 0.1494 + 4330TIP3 H129137 3.830 0.119 0.960 -0.8819 -0.9105 1.3698 + 4330TIP3 H229138 3.862 6.894 0.912 0.6635 0.4522 -1.9207 + 4331TIP3 OH229139 6.406 3.876 0.635 0.1891 0.9013 0.8093 + 4331TIP3 H129140 6.445 3.960 0.610 -0.7546 0.7959 -1.1863 + 4331TIP3 H229141 6.340 3.899 0.700 0.1520 1.6526 0.5114 + 4332TIP3 OH229142 1.723 4.821 0.052 0.0885 0.2748 0.3661 + 4332TIP3 H129143 1.792 4.862 0.104 1.5731 -0.4759 -0.8914 + 4332TIP3 H229144 1.764 4.742 0.017 -1.8902 -0.9836 0.7202 + 4333TIP3 OH229145 3.919 6.456 1.053 -0.0357 -0.1735 -0.1104 + 4333TIP3 H129146 4.008 6.435 1.024 0.2168 1.9619 -1.0779 + 4333TIP3 H229147 3.926 6.462 1.149 0.2960 -2.2203 0.0476 + 4334TMA C129148 4.811 3.334 6.138 -0.0429 -0.6205 -0.0399 + 4334TMA N29149 4.873 3.468 6.112 0.5672 0.3734 0.0486 + 4334TMA C229150 4.799 3.522 5.993 0.4179 0.2979 0.1602 + 4334TMA C329151 4.856 3.565 6.222 -0.1468 0.3955 0.6075 + 4334TMA C429152 5.019 3.458 6.097 -0.3021 -0.2525 -0.1297 + 4334TMA H129153 4.753 3.581 6.249 -0.6040 1.0785 -1.4134 + 4334TMA H229154 4.887 3.663 6.189 0.0332 0.4374 0.9003 + 4334TMA H329155 4.920 3.537 6.305 0.2747 2.0503 0.8688 + 4334TMA H429156 4.842 3.304 6.236 -1.5918 1.5096 1.1961 + 4334TMA H529157 4.707 3.354 6.161 -0.2452 -3.0115 1.4584 + 4334TMA H629158 4.815 3.470 5.900 0.6508 -1.4387 1.1182 + 4334TMA H729159 4.838 3.622 5.984 0.8602 0.2330 1.1609 + 4334TMA H829160 4.695 3.538 6.017 0.4617 2.3523 -0.8609 + 4334TMA H929161 4.822 3.263 6.057 -0.1567 -2.3986 1.4612 + 4334TMA H1029162 5.036 3.371 6.035 0.2337 -1.2785 1.3890 + 4334TMA H1129163 5.070 3.428 6.187 1.4317 1.9971 -0.2779 + 4334TMA H1229164 5.066 3.545 6.053 -1.2453 0.3100 -0.0397 + 4335TMA C129165 6.474 0.433 5.838 0.0583 -0.0786 0.0091 + 4335TMA N29166 6.378 0.551 5.820 0.1565 0.3588 -1.1562 + 4335TMA C229167 6.295 0.557 5.951 -0.1253 0.2450 -0.6195 + 4335TMA C329168 6.451 0.676 5.789 0.1126 -0.6179 0.4502 + 4335TMA C429169 6.279 0.520 5.716 -0.1845 0.3636 -0.0902 + 4335TMA H129170 6.518 0.699 5.871 1.0399 -2.2604 0.1916 + 4335TMA H229171 6.383 0.758 5.770 -1.1622 -1.2047 2.2569 + 4335TMA H329172 6.514 0.660 5.703 1.3924 0.2955 1.1666 + 4335TMA H429173 6.525 0.411 5.745 3.1220 -1.3482 1.8479 + 4335TMA H529174 6.550 0.453 5.912 -1.6216 -1.9112 2.3869 + 4335TMA H629175 6.224 0.639 5.961 0.2598 0.4274 0.7976 + 4335TMA H729176 6.363 0.593 6.027 -0.3970 1.3202 -0.8605 + 4335TMA H829177 6.259 0.459 5.978 1.0500 -0.2431 -0.7572 + 4335TMA H929178 6.422 0.343 5.866 0.2275 -0.4368 -0.7918 + 4335TMA H1029179 6.230 0.427 5.741 1.1111 -0.4543 -0.4762 + 4335TMA H1129180 6.325 0.500 5.620 1.4282 -0.4248 0.8042 + 4335TMA H1229181 6.199 0.592 5.716 0.4071 1.0606 1.1294 + 4336TMA C129182 5.240 6.561 6.003 -0.5291 0.2656 0.3555 + 4336TMA N29183 5.294 6.467 5.894 -0.0585 0.1777 0.2984 + 4336TMA C229184 5.428 6.518 5.850 -0.0764 -0.0355 0.0145 + 4336TMA C329185 5.319 6.330 5.953 -0.0720 -0.8215 0.4995 + 4336TMA C429186 5.209 6.463 5.775 0.4396 -0.3727 0.4167 + 4336TMA H129187 5.356 6.262 5.878 0.3950 0.0405 -0.0590 + 4336TMA H229188 5.235 6.280 6.000 1.4996 -2.6349 1.5486 + 4336TMA H329189 5.392 6.338 6.032 0.0973 1.2708 0.1918 + 4336TMA H429190 5.137 6.534 6.021 -0.9991 0.5858 -1.6475 + 4336TMA H529191 5.300 6.552 6.093 -0.0601 3.3501 0.4637 + 4336TMA H629192 5.409 6.622 5.826 -0.3873 -0.1907 -0.4138 + 4336TMA H729193 5.460 6.463 5.763 -1.7924 -1.7744 0.4125 + 4336TMA H829194 5.509 6.525 5.922 -0.5856 -2.4001 0.9020 + 4336TMA H929195 5.240 6.663 5.970 -0.4566 -0.1360 -0.9394 + 4336TMA H1029196 5.180 6.560 5.737 0.2517 -1.6172 -3.0505 + 4336TMA H1129197 5.116 6.412 5.796 -0.2832 0.7060 -0.0774 + 4336TMA H1229198 5.256 6.419 5.688 0.6700 -2.4168 1.5332 + 4337TMA C129199 5.703 3.840 0.152 -0.0216 1.2041 0.5494 + 4337TMA N29200 5.821 3.795 0.075 0.3151 0.3559 0.2575 + 4337TMA C229201 5.866 3.664 0.135 0.2670 0.6086 -0.4122 + 4337TMA C329202 5.784 3.766 6.345 0.5837 0.1572 -0.2022 + 4337TMA C429203 5.918 3.900 0.090 -0.1746 0.3156 -0.2471 + 4337TMA H129204 5.696 3.703 6.345 1.2393 -0.8827 2.5570 + 4337TMA H229205 5.868 3.720 6.294 -0.0213 -1.1553 -0.0627 + 4337TMA H329206 5.756 3.852 6.285 0.2786 -0.9345 -1.6905 + 4337TMA H429207 5.669 3.936 0.116 1.3393 1.7788 0.7161 + 4337TMA H529208 5.625 3.765 0.147 -0.1289 1.4100 -1.4413 + 4337TMA H629209 5.913 3.678 0.231 -0.6299 0.1742 0.1120 + 4337TMA H729210 5.944 3.616 0.078 0.3488 -0.7009 0.7394 + 4337TMA H829211 5.793 3.586 0.153 0.7010 0.3941 0.5042 + 4337TMA H929212 5.727 3.854 0.257 0.9786 -0.1689 0.5376 + 4337TMA H1029213 5.928 3.933 0.192 0.0986 -0.0243 -0.1600 + 4337TMA H1129214 5.904 3.995 0.041 -0.0290 1.3274 1.5944 + 4337TMA H1229215 6.015 3.860 0.063 0.1493 -0.3767 1.7417 + 4338TMA C129216 4.823 3.673 1.301 0.1648 -0.0095 -0.6414 + 4338TMA N29217 4.798 3.634 1.440 0.4160 0.7419 -0.2149 + 4338TMA C229218 4.908 3.553 1.496 0.1298 0.3672 0.9122 + 4338TMA C329219 4.793 3.757 1.525 -0.5848 -0.2832 0.5939 + 4338TMA C429220 4.672 3.550 1.465 -0.2702 -0.0378 0.5529 + 4338TMA H129221 4.887 3.810 1.533 -1.5581 1.6115 0.0035 + 4338TMA H229222 4.770 3.733 1.627 -0.3902 2.6129 1.4236 + 4338TMA H329223 4.712 3.820 1.491 -1.5795 -1.5269 0.6045 + 4338TMA H429224 4.737 3.735 1.280 0.6392 1.5635 1.6441 + 4338TMA H529225 4.920 3.719 1.295 0.9236 -1.6132 -1.3449 + 4338TMA H629226 4.902 3.456 1.450 0.0757 0.2909 1.0808 + 4338TMA H729227 4.904 3.527 1.600 -2.1302 -1.5910 0.4261 + 4338TMA H829228 5.004 3.599 1.475 -0.8820 0.9695 -3.4509 + 4338TMA H929229 4.827 3.588 1.235 0.7806 -0.6452 0.1812 + 4338TMA H1029230 4.667 3.460 1.405 -0.9936 0.1208 0.3579 + 4338TMA H1129231 4.587 3.611 1.438 0.0246 0.0365 -0.2194 + 4338TMA H1229232 4.665 3.521 1.569 0.6888 2.9018 1.5492 + 4339TMA C129233 4.157 4.342 0.739 0.2703 -0.1607 -0.1265 + 4339TMA N29234 4.127 4.235 0.646 -0.0616 -0.1447 0.6900 + 4339TMA C229235 4.254 4.221 0.576 -0.1216 0.5584 -0.3027 + 4339TMA C329236 4.086 4.103 0.704 -0.4841 -0.0625 -0.9627 + 4339TMA C429237 4.017 4.269 0.556 0.3246 -0.4493 -0.0192 + 4339TMA H129238 4.162 4.075 0.776 -1.5584 -0.9616 -0.1425 + 4339TMA H229239 4.093 4.022 0.633 -1.6033 1.0900 -2.4399 + 4339TMA H329240 3.991 4.110 0.755 -0.2131 1.8365 -0.6507 + 4339TMA H429241 4.077 4.368 0.806 -0.3926 -0.4538 -0.7950 + 4339TMA H529242 4.239 4.301 0.797 -0.1147 0.5402 0.9374 + 4339TMA H629243 4.290 4.311 0.529 1.1412 -0.0712 -0.5926 + 4339TMA H729244 4.238 4.144 0.502 -2.3020 0.8737 -0.2272 + 4339TMA H829245 4.329 4.183 0.644 0.0237 0.2626 -0.6216 + 4339TMA H929246 4.178 4.435 0.687 -0.0979 0.2222 0.4095 + 4339TMA H1029247 4.048 4.360 0.507 -0.6521 1.8561 3.2964 + 4339TMA H1129248 3.928 4.297 0.609 0.6250 -2.4163 1.6552 + 4339TMA H1229249 3.992 4.193 0.484 0.2250 0.7683 -1.3019 + 4340TMA C129250 5.852 5.261 1.079 0.0237 -0.1697 0.5307 + 4340TMA N29251 5.793 5.324 0.958 -0.0310 0.7055 -0.4140 + 4340TMA C229252 5.639 5.309 0.969 0.2092 -0.5287 0.2747 + 4340TMA C329253 5.847 5.466 0.943 -0.8465 -0.7183 -0.3990 + 4340TMA C429254 5.831 5.237 0.837 -0.0661 -0.8941 -0.3496 + 4340TMA H129255 5.807 5.530 1.020 0.2231 0.1838 -0.5719 + 4340TMA H229256 5.819 5.496 0.843 0.8028 0.3573 -0.5604 + 4340TMA H329257 5.954 5.471 0.956 -0.9871 0.0998 0.5338 + 4340TMA H429258 5.958 5.250 1.065 0.0562 -0.7211 1.2148 + 4340TMA H529259 5.823 5.312 1.170 -0.8435 -1.8267 1.2210 + 4340TMA H629260 5.608 5.208 0.989 1.6028 -0.9200 0.5825 + 4340TMA H729261 5.588 5.337 0.878 0.3313 -0.8730 0.1000 + 4340TMA H829262 5.606 5.382 1.042 2.5744 0.5709 0.3459 + 4340TMA H929263 5.821 5.159 1.092 0.7115 -0.2093 1.9663 + 4340TMA H1029264 5.816 5.133 0.863 -1.1016 -0.3742 1.2780 + 4340TMA H1129265 5.933 5.255 0.805 -0.5213 1.6545 -0.5800 + 4340TMA H1229266 5.765 5.256 0.754 0.1151 -3.6164 -1.2348 + 4341TMA C129267 3.032 3.642 0.613 0.0771 0.0929 0.2912 + 4341TMA N29268 2.886 3.635 0.615 -0.2987 0.1335 0.4098 + 4341TMA C229269 2.829 3.509 0.683 -0.7829 -0.2355 0.0044 + 4341TMA C329270 2.822 3.757 0.674 0.3357 -0.4012 -0.4850 + 4341TMA C429271 2.838 3.631 0.470 -0.7016 -0.6163 0.0234 + 4341TMA H129272 2.852 3.848 0.624 1.4702 -0.7880 -0.5362 + 4341TMA H229273 2.857 3.767 0.776 -0.0209 0.5716 -0.4499 + 4341TMA H329274 2.714 3.766 0.671 0.3923 0.0898 -2.1217 + 4341TMA H429275 3.079 3.726 0.564 0.2515 0.2300 0.6896 + 4341TMA H529276 3.068 3.650 0.714 1.9846 0.6192 -0.3923 + 4341TMA H629277 2.874 3.414 0.659 -3.0341 -1.9064 1.9805 + 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of file diff --git a/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/README.yaml b/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/README.yaml index 28393774b..a06a5bb44 100644 --- a/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/README.yaml +++ b/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/README.yaml @@ -41,6 +41,6 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/3 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/3 FORMFACTOR: {} ID: 804 diff --git a/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/SYSTEM_quality.json b/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/SYSTEM_quality.json index f03d21708..f3e056dbd 100644 --- a/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/SYSTEM_quality.json +++ b/Data/Simulations/124/2ab/1242ab3b5081e9e2d763827d52aa2f9485f13590/f42d633f325a1c64c75f16910c3276212a790270/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6640681130193316, "tails": 0.8568615784336153, "total": 0.7925970899621874} \ No newline at end of file +{"headgroup": 0.695165374902069, "tails": 0.8499879916902957, "total": 0.7983804527608868} \ No newline at end of file diff --git a/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_FragmentQuality.json b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_FragmentQuality.json new file mode 100644 index 000000000..bfed242f6 --- /dev/null +++ b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_FragmentQuality.json @@ -0,0 +1 @@ +{"sn-1": 0.5408968158557158, "sn-2": 0.779548515279694, "headgroup": 0.6097786928140553, "total": 0.643408007983155} \ No newline at end of file diff --git a/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_OrderParameters_quality.json b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_OrderParameters_quality.json index 9e26dfeeb..91b61bcf6 100644 --- a/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_OrderParameters_quality.json +++ b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/POPC_OrderParameters_quality.json @@ -1 +1,86 @@ -{} \ No newline at end of file +{ + "unpublished/nesterenkoPOPC": { + "M_G1_M M_G1H1_M": [-0.174486, 0.130282, 0.00769031, -0.143, 0.02, 0.140603], + "M_G1_M M_G1H2_M": [0.0276615, 0.179134, 0.0105739, 0, 0.02, 0.230919], + "M_G1C3_M M_G1C3H1_M": [-0.209743, 0.0754261, 0.00445226, -0.197, 0.02, 0.781814], + "M_G1C3_M M_G1C3H2_M": [-0.175963, 0.0815723, 0.00481506, -0.197, 0.02, 0.395272], + "M_G1C4_M M_G1C4H1_M": [-0.136888, 0.0685196, 0.00404458, -0.178, 0.02, 0.0392156], + "M_G1C4_M M_G1C4H2_M": [-0.148695, 0.0758277, 0.00447597, -0.178, 0.02, 0.113902], + "M_G1C5_M M_G1C5H1_M": [-0.160576, 0.0667044, 0.00393744, -0.195, 0.02, 0.0618381], + "M_G1C5_M M_G1C5H2_M": [-0.160874, 0.0661995, 0.00390763, -0.195, 0.02, 0.0629652], + "M_G1C6_M M_G1C6H1_M": [-0.183441, 0.064912, 0.00383163, -0.183, 0.02, 0.87944], + "M_G1C6_M M_G1C6H2_M": [-0.183551, 0.0644575, 0.00380481, -0.183, 0.02, 0.880234], + "M_G1C7_M M_G1C7H1_M": [-0.196189, 0.0634985, 0.0037482, -0.195, 0.02, 0.881664], + "M_G1C7_M M_G1C7H2_M": [-0.194309, 0.0642945, 0.00379518, -0.195, 0.02, 0.880481], + "M_G1C8_M M_G1C8H1_M": [-0.195993, 0.0596871, 0.00352322, -0.183, 0.02, 0.817833], + "M_G1C8_M M_G1C8H2_M": [-0.19469, 0.0624311, 0.00368519, -0.183, 0.02, 0.830281], + "M_G1C9_M M_G1C9H1_M": [-0.190728, 0.0599091, 0.00353632, -0.178, 0.02, 0.821672], + "M_G1C9_M M_G1C9H2_M": [-0.192315, 0.0599188, 0.0035369, -0.178, 0.02, 0.790157], + "M_G1C10_M M_G1C10H1_M": [-0.181807, 0.0589964, 0.00348245, -0.172, 0.02, 0.858187], + "M_G1C10_M M_G1C10H2_M": [-0.182118, 0.0574292, 0.00338994, -0.172, 0.02, 0.859136], + "M_G1C11_M M_G1C11H1_M": [-0.171738, 0.0541094, 0.00319398, -0.149, 0.02, 0.250679], + "M_G1C11_M M_G1C11H2_M": [-0.171591, 0.0576077, 0.00340047, -0.149, 0.02, 0.267367], + "M_G1C12_M M_G1C12H1_M": [-0.157321, 0.0546539, 0.00322612, -0.138, 0.02, 0.539966], + "M_G1C12_M M_G1C12H2_M": [-0.160222, 0.0509479, 0.00300736, -0.138, 0.02, 0.27483], + "M_G1C13_M M_G1C13H1_M": [-0.145322, 0.0466883, 0.00275592, -0.118, 0.02, 0.0960687], + "M_G1C13_M M_G1C13H2_M": [-0.145253, 0.0476101, 0.00281034, -0.118, 0.02, 0.0987634], + "M_G1C14_M M_G1C14H1_M": [-0.129383, 0.0419148, 0.00247415, -0.104, 0.02, 0.119804], + "M_G1C14_M M_G1C14H2_M": [-0.129542, 0.0403709, 0.00238302, -0.104, 0.02, 0.112627], + "M_G1C15_M M_G1C15H1_M": [-0.110934, 0.0343518, 0.00202772, -0.089, 0.02, 0.242155], + "M_G1C15_M M_G1C15H2_M": [-0.111646, 0.0353287, 0.00208539, -0.089, 0.02, 0.196933], + "M_G1C16_M M_G1C16H1_M": [-0.0844041, 0.025988, 0.00153402, -0.067, 0.02, 0.817059], + "M_G1C16_M M_G1C16H2_M": [-0.0830871, 0.0254654, 0.00150318, -0.067, 0.02, 0.870001], + "M_G1C17_M M_G1C17H1_M": [-0.0208812, 0.0108886, 0.000642734, -0.013, 0.02, 0.975797], + "M_G1C17_M M_G1C17H2_M": [-0.0210514, 0.0108121, 0.000638216, -0.013, 0.02, 0.975773], + "M_G1C17_M M_G1C17H3_M": [-0.0203018, 0.011131, 0.000657045, -0.013, 0.02, 0.975885], + "M_G2_M M_G2H1_M": [-0.20508, 0.141988, 0.00838127, -0.2, 0.02, 0.734423], + "M_G2C3_M M_G2C3H1_M": [-0.171114, 0.0975386, 0.00575752, -0.075, 0.02, 0.00826179], + "M_G2C3_M M_G2C3H2_M": [-0.14768, 0.111675, 0.00659196, -0.124, 0.02, 0.290248], + "M_G2C4_M M_G2C4H1_M": [-0.188651, 0.0763181, 0.00450492, -0.178, 0.02, 0.810622], + "M_G2C4_M M_G2C4H2_M": [-0.193564, 0.0811004, 0.0047872, -0.178, 0.02, 0.695305], + "M_G2C5_M M_G2C5H1_M": [-0.170419, 0.0698362, 0.0041223, -0.18, 0.02, 0.836001], + "M_G2C5_M M_G2C5H2_M": [-0.153978, 0.0740826, 0.00437296, -0.18, 0.02, 0.169754], + "M_G2C6_M M_G2C6H1_M": [-0.172396, 0.0690205, 0.00407415, -0.189, 0.02, 0.685887], + "M_G2C6_M M_G2C6H2_M": [-0.18438, 0.0669328, 0.00395092, -0.189, 0.02, 0.869311], + "M_G2C7_M M_G2C7H1_M": [-0.171235, 0.062438, 0.0036856, -0.166, 0.02, 0.875971], + "M_G2C7_M M_G2C7H2_M": [-0.163881, 0.0655324, 0.00386825, -0.166, 0.02, 0.877075], + "M_G2C8_M M_G2C8H1_M": [-0.161019, 0.0591083, 0.00348905, -0.155, 0.02, 0.879723], + "M_G2C8_M M_G2C8H2_M": [-0.15585, 0.0643935, 0.00380103, -0.155, 0.02, 0.880232], + "M_G2C9_M M_G2C9H1_M": [-0.100304, 0.0585738, 0.0034575, -0.118, 0.02, 0.658015], + "M_G2C9_M M_G2C9H2_M": [-0.105567, 0.0576167, 0.003401, -0.118, 0.02, 0.832284], + "M_G2C10_M M_G2C10H1_M": [-0.0769044, 0.0643517, 0.00379856, -0.104, 0.02, 0.130836], + "M_G2C11_M M_G2C11H1_M": [-0.0373968, 0.0557567, 0.00329121, -0.023, 0.02, 0.800584], + "M_G2C12_M M_G2C12H1_M": [-0.0533548, 0.0528947, 0.00312227, -0.058, 0.02, 0.896032], + "M_G2C12_M M_G2C12H2_M": [-0.051121, 0.0553273, 0.00326587, -0.058, 0.02, 0.883863], + "M_G2C13_M M_G2C13H1_M": [-0.0970802, 0.0507335, 0.0029947, -0.098, 0.02, 0.905185], + "M_G2C13_M M_G2C13H2_M": [-0.0983582, 0.0463227, 0.00273434, -0.098, 0.02, 0.913472], + "M_G2C14_M M_G2C14H1_M": [-0.104903, 0.0437253, 0.00258103, -0.104, 0.02, 0.918133], + "M_G2C14_M M_G2C14H2_M": [-0.104421, 0.0462936, 0.00273262, -0.104, 0.02, 0.913516], + "M_G2C15_M M_G2C15H1_M": [-0.112059, 0.0454752, 0.00268432, -0.095, 0.02, 0.741498], + "M_G2C15_M M_G2C15H2_M": [-0.111742, 0.0437333, 0.0025815, -0.095, 0.02, 0.76439], + "M_G2C16_M M_G2C16H1_M": [-0.104088, 0.0385135, 0.00227338, -0.095, 0.02, 0.909791], + "M_G2C16_M M_G2C16H2_M": [-0.104088, 0.0395705, 0.00233577, -0.095, 0.02, 0.907372], + "M_G2C17_M M_G2C17H1_M": [-0.0962387, 0.0340894, 0.00201224, -0.089, 0.02, 0.926746], + "M_G2C17_M M_G2C17H2_M": [-0.0960981, 0.0339292, 0.00200278, -0.089, 0.02, 0.927496], + "M_G2C18_M M_G2C18H1_M": [-0.0733076, 0.0262437, 0.00154912, -0.067, 0.02, 0.945418], + "M_G2C18_M M_G2C18H2_M": [-0.0733977, 0.0257041, 0.00151726, -0.067, 0.02, 0.946365], + "M_G2C19_M M_G2C19H1_M": [-0.0209318, 0.0102136, 0.000602891, -0.013, 0.02, 0.977242], + "M_G2C19_M M_G2C19H2_M": [-0.0225997, 0.0112482, 0.000663957, -0.013, 0.02, 0.972568], + "M_G2C19_M M_G2C19H3_M": [-0.021196, 0.0106785, 0.000630332, -0.013, 0.02, 0.975904], + "M_G3_M M_G3H1_M": [-0.144184, 0.148138, 0.00874433, -0.223, 0.02, 0.0188853], + "M_G3_M M_G3H2_M": [-0.242434, 0.125132, 0.0073863, -0.223, 0.02, 0.465392], + "M_G3C4_M M_G3C4H1_M": [0.053386, 0.116443, 0.00687341, 0.055, 0.02, 0.788118], + "M_G3C4_M M_G3C4H2_M": [0.0467569, 0.116913, 0.00690113, 0.055, 0.02, 0.754759], + "M_G3C5_M M_G3C5H1_M": [0.0188236, 0.121003, 0.0071426, -0.038, 0.02, 0.0314749], + "M_G3C5_M M_G3C5H2_M": [0.0335113, 0.126404, 0.00746141, -0.038, 0.02, 0.0198924], + "M_G3N6C1_M M_G3N6C1H1_M": [-0.0141497, 0.0339529, 0.00200417, 0.001, 0.02, 0.857143], + "M_G3N6C1_M M_G3N6C1H2_M": [-0.0164508, 0.031773, 0.0018755, 0.001, 0.02, 0.782168], + "M_G3N6C1_M M_G3N6C1H3_M": [-0.0151095, 0.0338632, 0.00199888, 0.001, 0.02, 0.831323], + "M_G3N6C2_M M_G3N6C2H1_M": [-0.0128538, 0.0326262, 0.00192586, 0.001, 0.02, 0.885256], + "M_G3N6C2_M M_G3N6C2H2_M": [-0.0105051, 0.0322735, 0.00190504, 0.001, 0.02, 0.910555], + "M_G3N6C2_M M_G3N6C2H3_M": [-0.0129806, 0.0327981, 0.00193601, 0.001, 0.02, 0.882833], + "M_G3N6C3_M M_G3N6C3H1_M": [-0.0131117, 0.0352021, 0.00207792, 0.001, 0.02, 0.872648], + "M_G3N6C3_M M_G3N6C3H2_M": [-0.0120481, 0.0322607, 0.00190429, 0.001, 0.02, 0.896574], + "M_G3N6C3_M M_G3N6C3H3_M": [-0.0135243, 0.0330605, 0.0019515, 0.001, 0.02, 0.87305] + } +} \ No newline at end of file diff --git a/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/README.yaml b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/README.yaml index 9af2838ef..1920b54b3 100644 --- a/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/README.yaml +++ b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/README.yaml @@ -36,6 +36,7 @@ DATEOFRUNNING: 17/01/2022 TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: - POPC: {} + POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/5 FORMFACTOR: {} ID: 606 diff --git a/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/SYSTEM_quality.json b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/SYSTEM_quality.json new file mode 100644 index 000000000..89f40ba98 --- /dev/null +++ b/Data/Simulations/1cf/5b8/1cf5b86ae03a9c69a520d6aa84efb1488b37096f/4e2199958d6361d53df071b10e33836d6761fe73/SYSTEM_quality.json @@ -0,0 +1 @@ +{"headgroup": 0.6097786928140553, "tails": 0.6602226655677049, "total": 0.643408007983155} \ No newline at end of file diff --git a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_FragmentQuality.json b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_FragmentQuality.json index 1e2229572..25d1822f8 100644 --- a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_FragmentQuality.json +++ b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.5870676203999046, "sn-2": 0.724055672384159, "headgroup": 0.6702383224124089, "total": 0.6604538717321574} \ No newline at end of file +{"sn-1": 0.571424667347447, "sn-2": 0.7496508931101984, "headgroup": 0.6557809453294711, "total": 0.6589521685957055} \ No newline at end of file diff --git a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_OrderParameters_quality.json b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_OrderParameters_quality.json index fadec08e0..cf54a45b8 100644 --- a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_OrderParameters_quality.json +++ b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [-0.0143477, 0.0148736, 0.000931422, 0.00111083, 0.02, 0.927251] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.0153543, 0.0484772, 0.00303576, -0.14, 0.02, 0.00162786], + "M_G1_M M_G1H1_M": [0.0153543, 0.0484772, 0.00303576, -0.135, 0.02, 0.00173986], "M_G1_M M_G1H2_M": [-0.160066, 0.0424765, 0.00265998, 0, 0.02, 0.00134246], - "M_G1C3_M M_G1C3H1_M": [-0.204811, 0.019876, 0.00124468, -0.19, 0.02, 0.91369], - "M_G1C3_M M_G1C3H2_M": [-0.166959, 0.0243522, 0.00152499, -0.19, 0.02, 0.136693], - "M_G1C4_M M_G1C4H1_M": [-0.137243, 0.0208873, 0.00130801, -0.17, 0.02, 0.0246324], - "M_G1C4_M M_G1C4H2_M": [-0.133959, 0.0172529, 0.00108042, -0.17, 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0.000971082, 0.001, 0.02, 0.929397], + "M_G3N6C3_M M_G3N6C3H3_M": [-0.0143477, 0.0148736, 0.000931422, 0.001, 0.02, 0.928719] } } \ No newline at end of file diff --git a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/README.yaml b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/README.yaml index f2000e64b..e783f6233 100644 --- a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/README.yaml +++ b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 675 diff --git a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/SYSTEM_quality.json b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/SYSTEM_quality.json index 5e2490cb5..341aae2ae 100644 --- a/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/SYSTEM_quality.json +++ b/Data/Simulations/1e8/02f/1e802f341a0d4237aaf224d5c5d85530026be0bf/24e5ed8a70975452504d9092b4f8c51bf5dc6186/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6702383224124089, "tails": 0.6555616463920317, "total": 0.6604538717321574} \ No newline at end of file +{"headgroup": 0.6557809453294711, "tails": 0.6605377802288227, "total": 0.6589521685957055} \ No newline at end of file diff --git a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_FragmentQuality.json b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_FragmentQuality.json index 07532be5c..acef49b68 100644 --- a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_FragmentQuality.json +++ b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.2629608168296391, "sn-2": 0.27733997263308696, "headgroup": 0.6336265807946824, "total": 0.39130912341913615} \ No newline at end of file +{"sn-1": 0.263579710647853, "sn-2": 0.2749670788530265, "headgroup": 0.6350742714545746, "total": 0.39120702031848475} \ No newline at end of file diff --git a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_OrderParameters_quality.json b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_OrderParameters_quality.json index 7dfd0f306..6506aece2 100644 --- a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_OrderParameters_quality.json +++ b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0118846, 0.0166755, 0.00210091, 0.00111083, 0.02, 0.907035] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.184403, 0.0283484, 0.00357156, -0.14, 0.02, 0.0286247], + "M_G1_M M_G1H1_M": [-0.184403, 0.0283484, 0.00357156, -0.135, 0.02, 0.0221105], "M_G1_M M_G1H2_M": [-0.043496, 0.0228651, 0.00288074, 0, 0.02, 0.0244013], - "M_G1C3_M M_G1C3H1_M": [-0.245204, 0.0163046, 0.00205419, -0.19, 0.02, 0.00986015], - "M_G1C3_M M_G1C3H2_M": [-0.210085, 0.0200434, 0.00252523, 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10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 678 diff --git a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/SYSTEM_quality.json b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/SYSTEM_quality.json index 918af9a75..dbe6fec72 100644 --- a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/SYSTEM_quality.json +++ b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/85cfc2d0ff1f805b6d989f3f68977b0290fa7399/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6336265807946824, "tails": 0.27015039473136304, "total": 0.39130912341913615} \ No newline at end of file +{"headgroup": 0.6350742714545746, "tails": 0.26927339475043977, "total": 0.39120702031848475} \ No newline at end of file diff --git a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/POPC_FragmentQuality.json b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/POPC_FragmentQuality.json index 10cdc9658..89b2a5a76 100644 --- a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/POPC_FragmentQuality.json +++ b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.24722683866802547, "sn-2": 0.2918388284148479, "headgroup": 0.5637827807250408, "total": 0.3676161492693047} \ No newline at end of file +{"sn-1": 0.24348683122113746, "sn-2": 0.28972167039607155, "headgroup": 0.5674892035947976, "total": 0.36689923507066885} \ No newline at end of file diff --git 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TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 546 diff --git a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/SYSTEM_quality.json b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/SYSTEM_quality.json index c4e37d76b..a70240239 100644 --- a/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/SYSTEM_quality.json +++ b/Data/Simulations/229/866/2298665351fa0bcf1b3399e4df47eb8832b77eab/e74101bfc21ebb8c489d18e1e0b729e2c034fea5/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5637827807250408, "tails": 0.26953283354143664, "total": 0.3676161492693047} \ No newline at end of file +{"headgroup": 0.5674892035947976, "tails": 0.2666042508086045, "total": 0.36689923507066885} \ No newline at end of file diff --git a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_FragmentQuality.json b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_FragmentQuality.json index 57398003e..f2fb9eb92 100644 --- a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_FragmentQuality.json +++ b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.2830297789189696, "sn-2": 0.29838382380164463, "headgroup": 0.6844987926222179, "total": 0.4219707984476107} \ No newline at end of file +{"sn-1": 0.28083661277136496, "sn-2": 0.2974938834622569, "headgroup": 0.6855926580826055, "total": 0.4213077181054092} \ No newline at end of file diff --git a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_OrderParameters_quality.json b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_OrderParameters_quality.json index 5c4b03295..404acbbed 100644 --- a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_OrderParameters_quality.json +++ b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0121503, 0.0164027, 0.000512835, 0.00111083, 0.02, 0.976544] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.171524, 0.0255795, 0.000799751, -0.14, 0.02, 0.0171138], + "M_G1_M M_G1H1_M": [-0.171524, 0.0255795, 0.000799751, -0.135, 0.02, 0.0108902], "M_G1_M M_G1H2_M": [-0.0436137, 0.0230607, 0.000721, 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a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/README.yaml +++ b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 701 diff --git a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/SYSTEM_quality.json b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/SYSTEM_quality.json index 25f2cf562..fd28a7491 100644 --- a/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/SYSTEM_quality.json +++ b/Data/Simulations/289/db0/289db0867ffc0e8e7a58ffc7c617f69eb7c60e82/1e1325dc1168c632b9978eaab70e8df6e34afbf3/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6844987926222179, "tails": 0.29070680136030713, "total": 0.4219707984476107} \ No newline at end of file +{"headgroup": 0.6855926580826055, "tails": 0.28916524811681094, "total": 0.4213077181054092} \ No newline at end of file diff --git a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_FragmentQuality.json b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_FragmentQuality.json index 3e5c41a54..1aecda7ab 100644 --- a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_FragmentQuality.json +++ b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6267237478040715, "sn-2": 0.5999344608088176, "headgroup": 0.6786668965418756, "total": 0.6351083683849216} \ No newline at end of file +{"sn-1": 0.623476364988972, "sn-2": 0.6355948402656929, "headgroup": 0.6876924966486905, "total": 0.6489212339677851} \ No newline at end of file diff --git a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_OrderParameters_quality.json b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_OrderParameters_quality.json index 6e5acba6d..f5a332486 100644 --- a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_OrderParameters_quality.json +++ b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/POPC_OrderParameters_quality.json @@ -1,86 +1,86 @@ { "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.181898, 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[0.00685972, 0.0163723, 0.0011606, 0.001, 0.02, 0.959656], + "M_G3N6C3_M M_G3N6C3H3_M": [0.00476695, 0.017835, 0.00126429, 0.001, 0.02, 0.958342] } } \ No newline at end of file diff --git a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/README.yaml b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/README.yaml index c2f476ec1..ef5da1311 100644 --- a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/README.yaml +++ b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/README.yaml @@ -42,5 +42,5 @@ ID: 806 EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/2 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/2 FORMFACTOR: {} diff --git a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/SYSTEM_quality.json b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/SYSTEM_quality.json index 70807adb4..4e0d4500e 100644 --- a/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/SYSTEM_quality.json +++ b/Data/Simulations/2c1/a18/2c1a180e14094b67c31e15f4976e4b3acc648588/b004a96e182a76cc5cb64fce0229208737e7f90e/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6786668965418756, "tails": 0.6133291043064446, "total": 0.6351083683849216} \ No newline at end of file +{"headgroup": 0.6876924966486905, "tails": 0.6295356026273324, "total": 0.6489212339677851} \ No newline at end of file diff --git a/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_FragmentQuality.json b/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_FragmentQuality.json index ce56cace6..dc4249aed 100644 --- a/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_FragmentQuality.json +++ b/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.8479146911042199, "sn-2": 0.8049742154955325, "headgroup": 0.7369744257868276, "total": 0.7966211107955267} \ No newline at end of file +{"sn-1": 0.8518709943799841, "sn-2": 0.8203416186866648, "headgroup": 0.7278385687105673, "total": 0.8000170605924054} \ No newline at end of file diff --git a/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_OrderParameters_quality.json b/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_OrderParameters_quality.json index 7bad02397..aa3f84b5a 100644 --- a/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_OrderParameters_quality.json +++ b/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0107282, 0.010058, 0.000712992, 0.00111083, 0.02, 0.970514] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.176727, 0.0352409, 0.00249816, -0.14, 0.02, 0.0331817], + "M_G1_M M_G1H1_M": [-0.176727, 0.0352409, 0.00249816, -0.135, 0.02, 0.0235638], "M_G1_M M_G1H2_M": [-0.0394464, 0.0276192, 0.00195788, 0, 0.02, 0.0214603], - "M_G1C3_M M_G1C3H1_M": [-0.226123, 0.0206914, 0.00146678, -0.19, 0.02, 0.0205614], - "M_G1C3_M M_G1C3H2_M": [-0.190886, 0.0223484, 0.00158423, 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POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 814 diff --git a/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/SYSTEM_quality.json b/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/SYSTEM_quality.json index e76623c2b..a4a17af86 100644 --- a/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/SYSTEM_quality.json +++ b/Data/Simulations/2f2/fd1/2f2fd1090599f0d917f14a70eb4ce89c84aa6723/52286e8550f901dd9ecae96198f9e3aa18566755/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.7369744257868276, "tails": 0.8264444532998763, "total": 0.7966211107955267} \ No newline at end of file +{"headgroup": 0.7278385687105673, "tails": 0.8361063065333245, "total": 0.8000170605924054} \ No newline at end of file diff --git a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_FragmentQuality.json b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_FragmentQuality.json index e838e3877..1cf00070d 100644 --- a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_FragmentQuality.json +++ b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.1873727711959831, "sn-2": 0.17455906743805252, "headgroup": 0.6239817916603583, "total": 0.328637876764798} \ No newline at end of file +{"sn-1": 0.1267996456720883, "sn-2": 0.1322350568246583, "headgroup": 0.6317698110397507, "total": 0.29693483784549907} \ No newline at end of file diff --git a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_OrderParameters_quality.json b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_OrderParameters_quality.json index c403db43a..ff7a1dcca 100644 --- a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_OrderParameters_quality.json +++ b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/DMPC_OrderParameters_quality.json @@ -64,5 +64,77 @@ "M_G3N6C3_M M_G3N6C3H1_M": [0.0102271, 0.00722501, 0.000910266, 0, 0.02, 0.960855], "M_G3N6C3_M M_G3N6C3H2_M": [0.0108194, 0.00716972, 0.0009033, 0, 0.02, 0.959454], "M_G3N6C3_M M_G3N6C3H3_M": [0.0108852, 0.00607853, 0.000765822, 0, 0.02, 0.965427] + }, + "unpublished/nesterenkoDMPCbOG": { + "M_G1_M M_G1H1_M": [-0.183326, 0.0243864, 0.0030724, -0.151, 0.02, 0.0590889], + "M_G1_M M_G1H2_M": [-0.0450511, 0.0193516, 0.00243808, 0, 0.02, 0.0189575], + "M_G1C4_M M_G1C4H1_M": [-0.189393, 0.0100248, 0.00126301, -0.169, 0.02, 0.394084], + "M_G1C4_M M_G1C4H2_M": [-0.175976, 0.0109634, 0.00138126, -0.169, 0.02, 0.950083], + "M_G1C5_M M_G1C5H1_M": [-0.211777, 0.00978226, 0.00123245, -0.174, 0.02, 0.0152435], + "M_G1C5_M M_G1C5H2_M": [-0.208814, 0.0093377, 0.00117644, -0.174, 0.02, 0.0183945], + "M_G1C6_M M_G1C6H1_M": [-0.207411, 0.00978335, 0.00123259, -0.175, 0.02, 0.0240242], + "M_G1C6_M M_G1C6H2_M": [-0.205536, 0.00929503, 0.00117106, -0.175, 0.02, 0.0278612], + "M_G1C7_M M_G1C7H1_M": [-0.215298, 0.00937484, 0.00118112, -0.154, 0.02, 0.00447706], + "M_G1C7_M M_G1C7H2_M": [-0.213004, 0.00893022, 0.0011251, -0.154, 0.02, 0.00464667], + "M_G1C8_M M_G1C8H1_M": [-0.201732, 0.00969898, 0.00122196, -0.151, 0.02, 0.0071514], + "M_G1C8_M M_G1C8H2_M": [-0.200232, 0.00981215, 0.00123621, -0.151, 0.02, 0.00776989], + "M_G1C9_M M_G1C9H1_M": [-0.198774, 0.00983613, 0.00123924, -0.149, 0.02, 0.00758791], + "M_G1C9_M M_G1C9H2_M": [-0.19727, 0.00978794, 0.00123316, -0.149, 0.02, 0.00812726], + "M_G1C10_M M_G1C10H1_M": [-0.18161, 0.00855052, 0.00107726, -0.146, 0.02, 0.0157672], + "M_G1C10_M M_G1C10H2_M": [-0.180078, 0.00938341, 0.0011822, -0.146, 0.02, 0.0197096], + "M_G1C11_M M_G1C11H1_M": [-0.172816, 0.00788846, 0.000993852, -0.119, 0.02, 0.00506706], + "M_G1C11_M M_G1C11H2_M": [-0.171741, 0.00806526, 0.00101613, -0.119, 0.02, 0.00542943], + "M_G1C12_M M_G1C12H1_M": [-0.149546, 0.00723932, 0.000912069, -0.115, 0.02, 0.014611], + "M_G1C12_M M_G1C12H2_M": [-0.149429, 0.00693774, 0.000874073, -0.115, 0.02, 0.0141482], + "M_G1C13_M M_G1C13H1_M": [-0.131583, 0.00678911, 0.000855348, -0.081, 0.02, 0.00504293], + "M_G1C13_M M_G1C13H2_M": [-0.131866, 0.00640818, 0.000807355, -0.081, 0.02, 0.00469785], + "M_G1C14_M M_G1C14H1_M": [-0.0970228, 0.00509615, 0.000642054, -0.029, 0.02, 0.00193371], + "M_G1C14_M M_G1C14H2_M": [-0.0966305, 0.00483625, 0.00060931, -0.029, 0.02, 0.00185851], + "M_G1C15_M M_G1C15H1_M": [-0.0334563, 0.00284849, 0.000358876, -0.01, 0.02, 0.030304], + "M_G1C15_M M_G1C15H2_M": [-0.0333633, 0.00316609, 0.00039889, -0.01, 0.02, 0.034648], + "M_G1C15_M M_G1C15H3_M": [-0.033547, 0.00319185, 0.000402135, -0.01, 0.02, 0.0329955], + "M_G2_M M_G2H1_M": [-0.204369, 0.0197612, 0.00248968, -0.192, 0.02, 0.875175], + "M_G2C3_M M_G2C3H1_M": [-0.0876717, 0.0143664, 0.00181, -0.151, 0.02, 0.00637635], + "M_G2C3_M M_G2C3H2_M": [-0.127688, 0.0116963, 0.0014736, -0.063, 0.02, 0.00495448], + "M_G2C4_M M_G2C4H1_M": [-0.217062, 0.00965616, 0.00121656, -0.169, 0.02, 0.00810189], + "M_G2C4_M M_G2C4H2_M": [-0.221676, 0.00877921, 0.00110608, -0.169, 0.02, 0.00592666], + "M_G2C5_M M_G2C5H1_M": [-0.222694, 0.00824147, 0.00103833, -0.189, 0.02, 0.0179352], + "M_G2C5_M M_G2C5H2_M": [-0.225976, 0.00857163, 0.00107992, -0.189, 0.02, 0.0141889], + "M_G2C6_M M_G2C6H1_M": [-0.23404, 0.00796787, 0.00100386, -0.178, 0.02, 0.004662], + "M_G2C6_M M_G2C6H2_M": [-0.232395, 0.00806455, 0.00101604, -0.178, 0.02, 0.00505315], + "M_G2C7_M M_G2C7H1_M": [-0.226543, 0.00820344, 0.00103354, -0.154, 0.02, 0.00270566], + "M_G2C7_M M_G2C7H2_M": [-0.225235, 0.00884959, 0.00111494, -0.154, 0.02, 0.00303603], + "M_G2C8_M M_G2C8H1_M": [-0.224925, 0.0083252, 0.00104888, -0.151, 0.02, 0.00263607], + "M_G2C8_M M_G2C8H2_M": [-0.223666, 0.00931265, 0.00117328, -0.151, 0.02, 0.00306], + "M_G2C9_M M_G2C9H1_M": [-0.211198, 0.00845558, 0.0010653, -0.149, 0.02, 0.00390901], + "M_G2C9_M M_G2C9H2_M": [-0.211254, 0.00986117, 0.00124239, -0.149, 0.02, 0.00454908], + "M_G2C10_M M_G2C10H1_M": [-0.203407, 0.00978898, 0.0012333, -0.146, 0.02, 0.00541963], + "M_G2C10_M M_G2C10H2_M": [-0.20307, 0.00903237, 0.00113797, -0.146, 0.02, 0.00506866], + "M_G2C11_M M_G2C11H1_M": [-0.185753, 0.00877988, 0.00110616, -0.119, 0.02, 0.00347127], + "M_G2C11_M M_G2C11H2_M": [-0.186093, 0.00885088, 0.00111511, -0.119, 0.02, 0.00346044], + "M_G2C12_M M_G2C12H1_M": [-0.172423, 0.00810127, 0.00102066, -0.115, 0.02, 0.00448335], + "M_G2C12_M M_G2C12H2_M": [-0.172684, 0.0078509, 0.000989121, -0.115, 0.02, 0.00430034], + "M_G2C13_M M_G2C13H1_M": [-0.145797, 0.00681662, 0.000858813, -0.081, 0.02, 0.00287795], + "M_G2C13_M M_G2C13H2_M": [-0.146251, 0.00637704, 0.000803432, -0.081, 0.02, 0.00265126], + "M_G2C14_M M_G2C14H1_M": [-0.118692, 0.00574095, 0.000723292, -0.052, 0.02, 0.00227476], + "M_G2C14_M M_G2C14H2_M": [-0.118592, 0.00519367, 0.000654341, -0.052, 0.02, 0.0020648], + "M_G2C15_M M_G2C15H1_M": [-0.0295434, 0.00342107, 0.000431015, -0.01, 0.02, 0.755705], + "M_G2C15_M M_G2C15H2_M": [-0.029586, 0.00337487, 0.000425194, -0.01, 0.02, 0.742354], + "M_G2C15_M M_G2C15H3_M": [-0.0295651, 0.00236571, 0.000298051, -0.01, 0.02, 0.806373], + "M_G3_M M_G3H1_M": [-0.233448, 0.016702, 0.00210426, -0.197, 0.02, 0.0286412], + "M_G3_M M_G3H2_M": [-0.25418, 0.0128524, 0.00161925, -0.197, 0.02, 0.00717687], + "M_G3C4_M M_G3C4H1_M": [0.0378963, 0.0142455, 0.00179476, 0.044, 0.02, 0.937264], + "M_G3C4_M M_G3C4H2_M": [0.0342476, 0.0135913, 0.00171234, 0.044, 0.02, 0.928999], + "M_G3C5_M M_G3C5H1_M": [-0.0704471, 0.0136996, 0.00172599, -0.024, 0.02, 0.0124778], + "M_G3C5_M M_G3C5H2_M": [-0.0736072, 0.0131871, 0.00166142, -0.024, 0.02, 0.0102472], + "M_G3N6C1_M M_G3N6C1H1_M": [0.0121463, 0.00829341, 0.00104487, 0, 0.02, 0.947556], + "M_G3N6C1_M M_G3N6C1H2_M": [0.0105324, 0.00767444, 0.000966889, 0, 0.02, 0.957528], + "M_G3N6C1_M M_G3N6C1H3_M": [0.010571, 0.00766627, 0.000965859, 0, 0.02, 0.957454], + "M_G3N6C2_M M_G3N6C2H1_M": [0.0111329, 0.00653006, 0.00082271, 0, 0.02, 0.962141], + "M_G3N6C2_M M_G3N6C2H2_M": [0.0120295, 0.00647309, 0.000815533, 0, 0.02, 0.959441], + "M_G3N6C2_M M_G3N6C2H3_M": [0.0109198, 0.00628574, 0.000791929, 0, 0.02, 0.964158], + "M_G3N6C3_M M_G3N6C3H1_M": [0.0102271, 0.00722501, 0.000910266, 0, 0.02, 0.960855], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0108194, 0.00716972, 0.0009033, 0, 0.02, 0.959454], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0108852, 0.00607853, 0.000765822, 0, 0.02, 0.965427] } } \ No newline at end of file diff --git a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/README.yaml b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/README.yaml index c727599e8..ebf4c5b54 100644 --- a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/README.yaml +++ b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/README.yaml @@ -41,4 +41,5 @@ EXPERIMENT: ORDERPARAMETER: DMPC: 10.1039/B508190D: 10.1039/B508190D/3 + unpublished/nesterenkoDMPCbOG: unpublished/nesterenkoDMPCbOG/1 FORMFACTOR: {} diff --git a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/SYSTEM_quality.json b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/SYSTEM_quality.json index cf368f360..afa62c9cf 100644 --- a/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/SYSTEM_quality.json +++ b/Data/Simulations/363/f08/363f08e91a530262e31f644cb4cbae005e81d780/56713ad1f468d3999034adbaa151a942f371ca2f/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6239817916603583, "tails": 0.18096591931701783, "total": 0.328637876764798} \ No newline at end of file +{"headgroup": 0.6317698110397507, "tails": 0.1295173512483733, "total": 0.29693483784549907} \ No newline at end of file diff --git a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/POPC_FragmentQuality.json b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/POPC_FragmentQuality.json index 1c69e7d4b..f417a7761 100644 --- a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/POPC_FragmentQuality.json +++ b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.40165017745652565, "sn-2": 0.7107971190224283, "headgroup": 0.546749377933154, "total": 0.5530655581373692} \ No newline at end of file +{"sn-1": 0.39618272452225906, "sn-2": 0.7240396519311516, "headgroup": 0.5491840990615653, "total": 0.5564688251716586} \ No newline at end of file diff --git a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/POPC_OrderParameters_quality.json b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/POPC_OrderParameters_quality.json index a35314dfd..7a3e49d87 100644 --- 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M_G3C4H1_M": [-0.0254366, 0.0363342, 0.00457768, 0.047, 0.02, 0.0119674], + "M_G3C4_M M_G3C4H2_M": [0.0369609, 0.0487899, 0.00614696, 0.047, 0.02, 0.759756], + "M_G3C5_M M_G3C5H1_M": [-0.0271214, 0.0366903, 0.00462255, -0.038, 0.02, 0.803394], + "M_G3C5_M M_G3C5H2_M": [0.0310146, 0.0454472, 0.00572581, -0.038, 0.02, 0.0165698], + "M_G3N6C1_M M_G3N6C1H1_M": [-0.00169655, 0.0157025, 0.00197833, 0.001, 0.02, 0.936089], + "M_G3N6C1_M M_G3N6C1H2_M": [0.000576029, 0.0146396, 0.00184442, 0.001, 0.02, 0.94143], + "M_G3N6C1_M M_G3N6C1H3_M": [-0.0017788, 0.0170466, 0.00214767, 0.001, 0.02, 0.930584], + "M_G3N6C2_M M_G3N6C2H1_M": [-0.00278712, 0.0155891, 0.00196404, 0.001, 0.02, 0.935404], + "M_G3N6C2_M M_G3N6C2H2_M": [0.00323419, 0.0150966, 0.00190199, 0.001, 0.02, 0.938888], + "M_G3N6C2_M M_G3N6C2H3_M": [-0.00500892, 0.0172361, 0.00217154, 0.001, 0.02, 0.924472], + "M_G3N6C3_M M_G3N6C3H1_M": [-0.00481544, 0.0126219, 0.00159021, 0.001, 0.02, 0.94488], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0072503, 0.0141106, 0.00177776, 0.001, 0.02, 0.937547], + "M_G3N6C3_M M_G3N6C3H3_M": [0.000988063, 0.0165343, 0.00208313, 0.001, 0.02, 0.93393] } } \ No newline at end of file diff --git a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/README.yaml b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/README.yaml index 10b447afd..4d2f589d9 100644 --- a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/README.yaml +++ b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 664 diff --git a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/SYSTEM_quality.json b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/SYSTEM_quality.json index bf8d4355b..00cb7ebb4 100644 --- a/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/SYSTEM_quality.json +++ b/Data/Simulations/3ae/2ad/3ae2ad254c7748843eebd62365d21cdc7712b519/0a3d4c6d2fceb62705ed272b2f4aa607477b4337/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.546749377933154, "tails": 0.5562236482394769, "total": 0.5530655581373692} \ No newline at end of file +{"headgroup": 0.5491840990615653, "tails": 0.5601111882267054, "total": 0.5564688251716586} \ No newline at end of file diff --git a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_FragmentQuality.json b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_FragmentQuality.json index dd6048431..e85c8b8ab 100644 --- a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_FragmentQuality.json +++ b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7322609001705287, "sn-2": 0.7156652911229976, "headgroup": 0.66002144011414, "total": 0.702649210469222} \ No newline at end of file +{"sn-1": 0.7740996261838851, "sn-2": 0.6698035210547862, "headgroup": 0.6835517171493657, "total": 0.709151621462679} \ No newline at end of file diff --git a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_OrderParameters_quality.json b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_OrderParameters_quality.json index e4fef6ea3..561547cbf 100644 --- a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_OrderParameters_quality.json +++ b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/POPC_OrderParameters_quality.json @@ -1,86 +1,86 @@ { "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.194291, 0.0729322, 0.00517003, -0.14, 0.02, 0.0255166], + "M_G1_M M_G1H1_M": [-0.194291, 0.0729322, 0.00517003, -0.166, 0.02, 0.143532], "M_G1_M M_G1H2_M": [-0.0685865, 0.0780585, 0.00553342, 0, 0.02, 0.0162392], - "M_G1C3_M M_G1C3H1_M": [-0.272659, 0.0374237, 0.00265289, -0.23, 0.02, 0.0236297], - "M_G1C3_M M_G1C3H2_M": [-0.245025, 0.0375252, 0.00266009, -0.23, 0.02, 0.819577], - "M_G1C4_M M_G1C4H1_M": [-0.224195, 0.0283695, 0.00201106, -0.23, 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a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/README.yaml +++ b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/README.yaml @@ -39,6 +39,6 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/1 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/1 FORMFACTOR: {} ID: 817 diff --git a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/SYSTEM_quality.json b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/SYSTEM_quality.json index 5787e79ee..a3956a77f 100644 --- a/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/SYSTEM_quality.json +++ b/Data/Simulations/3cd/dd2/3cddd2c3251384a2cde3c0fad37e15db8570a6a6/ed4bf98a37c37c12573886bcadbc1320382bd154/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.66002144011414, "tails": 0.7239630956467631, "total": 0.702649210469222} \ No newline at end of file +{"headgroup": 0.6835517171493657, "tails": 0.7219515736193356, "total": 0.709151621462679} \ No newline at end of file diff --git a/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/POPC_FragmentQuality.json b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/POPC_FragmentQuality.json new file mode 100644 index 000000000..117ce9ad7 --- /dev/null +++ b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/POPC_FragmentQuality.json @@ -0,0 +1 @@ +{"sn-1": 0.8819602751111663, "sn-2": 0.8519183944940367, "headgroup": 0.6996466519722762, "total": 0.8111751071924931} \ No newline at end of file diff --git a/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/POPC_OrderParameters_quality.json b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/POPC_OrderParameters_quality.json new file mode 100644 index 000000000..466e42486 --- /dev/null +++ b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/POPC_OrderParameters_quality.json @@ -0,0 +1,86 @@ +{ + "unpublished/nesterenkoPOPC": { + "M_G1_M M_G1H1_M": [-0.17629, 0.0342976, 0.00243129, -0.143, 0.02, 0.0430827], + "M_G1_M M_G1H2_M": [-0.0437899, 0.0292446, 0.00207309, 0, 0.02, 0.0173271], + "M_G1C3_M M_G1C3H1_M": [-0.224623, 0.0208559, 0.00147844, -0.197, 0.02, 0.0510988], + "M_G1C3_M M_G1C3H2_M": [-0.190615, 0.0217065, 0.00153873, -0.197, 0.02, 0.945635], + "M_G1C4_M M_G1C4H1_M": [-0.154761, 0.0165505, 0.00117323, -0.178, 0.02, 0.101984], + "M_G1C4_M M_G1C4H2_M": [-0.141479, 0.0167019, 0.00118397, -0.178, 0.02, 0.0161058], + "M_G1C5_M M_G1C5H1_M": [-0.183375, 0.0154428, 0.00109471, -0.195, 0.02, 0.947614], + "M_G1C5_M M_G1C5H2_M": [-0.182031, 0.0153796, 0.00109023, -0.195, 0.02, 0.940511], + "M_G1C6_M M_G1C6H1_M": [-0.181333, 0.0152108, 0.00107826, -0.183, 0.02, 0.965472], + "M_G1C6_M M_G1C6H2_M": [-0.179026, 0.0155587, 0.00110292, -0.183, 0.02, 0.963495], + "M_G1C7_M M_G1C7H1_M": [-0.193571, 0.0146704, 0.00103996, -0.195, 0.02, 0.966758], + "M_G1C7_M M_G1C7H2_M": [-0.191733, 0.0148208, 0.00105062, -0.195, 0.02, 0.965677], + "M_G1C8_M M_G1C8H1_M": [-0.180556, 0.0138131, 0.000979187, -0.183, 0.02, 0.968386], + "M_G1C8_M M_G1C8H2_M": [-0.180027, 0.01421, 0.00100732, -0.183, 0.02, 0.967242], + "M_G1C9_M M_G1C9H1_M": [-0.178435, 0.0139121, 0.000986204, -0.178, 0.02, 0.968619], + "M_G1C9_M M_G1C9H2_M": [-0.178701, 0.0131701, 0.000933601, -0.178, 0.02, 0.970268], + "M_G1C10_M M_G1C10H1_M": [-0.160925, 0.0133319, 0.000945074, -0.172, 0.02, 0.956741], + "M_G1C10_M M_G1C10H2_M": [-0.161187, 0.0132952, 0.000942473, -0.172, 0.02, 0.957726], + "M_G1C11_M M_G1C11H1_M": [-0.153303, 0.0123933, 0.000878539, -0.149, 0.02, 0.970702], + "M_G1C11_M M_G1C11H2_M": [-0.153933, 0.0122275, 0.000866782, -0.149, 0.02, 0.970647], + "M_G1C12_M M_G1C12H1_M": [-0.135205, 0.0118448, 0.000839652, -0.138, 0.02, 0.972758], + "M_G1C12_M M_G1C12H2_M": [-0.135117, 0.0114956, 0.0008149, -0.138, 0.02, 0.973527], + "M_G1C13_M M_G1C13H1_M": [-0.124978, 0.0108188, 0.000766923, -0.118, 0.02, 0.972229], + "M_G1C13_M M_G1C13H2_M": [-0.125205, 0.0111968, 0.000793721, -0.118, 0.02, 0.970995], + "M_G1C14_M M_G1C14H1_M": [-0.106886, 0.00980912, 0.00069535, -0.104, 0.02, 0.977406], + "M_G1C14_M M_G1C14H2_M": [-0.106653, 0.00951188, 0.000674279, -0.104, 0.02, 0.978162], + "M_G1C15_M M_G1C15H1_M": [-0.0931874, 0.00845654, 0.000599468, -0.089, 0.02, 0.980051], + "M_G1C15_M M_G1C15H2_M": [-0.0929433, 0.0082739, 0.000586521, -0.089, 0.02, 0.980582], + "M_G1C16_M M_G1C16H1_M": [-0.0685068, 0.00643569, 0.000456214, -0.067, 0.02, 0.985398], + "M_G1C16_M M_G1C16H2_M": [-0.0683352, 0.00655183, 0.000464447, -0.067, 0.02, 0.985153], + "M_G1C17_M M_G1C17H1_M": [-0.0224695, 0.00335962, 0.000238157, -0.013, 0.02, 0.99023], + "M_G1C17_M M_G1C17H2_M": [-0.0225571, 0.00328936, 0.000233177, -0.013, 0.02, 0.990383], + "M_G1C17_M M_G1C17H3_M": [-0.0226649, 0.00366399, 0.000259734, -0.013, 0.02, 0.989215], + "M_G2_M M_G2H1_M": [-0.196084, 0.0302963, 0.00214765, -0.2, 0.02, 0.929239], + "M_G2C3_M M_G2C3H1_M": [-0.0595952, 0.0226736, 0.00160729, -0.075, 0.02, 0.878456], + "M_G2C3_M M_G2C3H2_M": [-0.0928689, 0.0216767, 0.00153662, -0.124, 0.02, 0.0341027], + "M_G2C4_M M_G2C4H1_M": [-0.182346, 0.0187307, 0.00132779, -0.178, 0.02, 0.955722], + "M_G2C4_M M_G2C4H2_M": [-0.189505, 0.0181259, 0.00128491, -0.178, 0.02, 0.939241], + "M_G2C5_M M_G2C5H1_M": [-0.179492, 0.0173701, 0.00123133, -0.18, 0.02, 0.96083], + "M_G2C5_M M_G2C5H2_M": [-0.181736, 0.0168971, 0.0011978, -0.18, 0.02, 0.961631], + "M_G2C6_M M_G2C6H1_M": [-0.189236, 0.0176049, 0.00124798, -0.189, 0.02, 0.960322], + "M_G2C6_M M_G2C6H2_M": [-0.187299, 0.0175905, 0.00124696, -0.189, 0.02, 0.960072], + "M_G2C7_M M_G2C7H1_M": [-0.167004, 0.0158805, 0.00112574, -0.166, 0.02, 0.964114], + "M_G2C7_M M_G2C7H2_M": [-0.16585, 0.0160838, 0.00114015, -0.166, 0.02, 0.963745], + "M_G2C8_M M_G2C8H1_M": [-0.158614, 0.0157737, 0.00111817, -0.155, 0.02, 0.963251], + "M_G2C8_M M_G2C8H2_M": [-0.158169, 0.0160106, 0.00113496, -0.155, 0.02, 0.962988], + "M_G2C9_M M_G2C9H1_M": [-0.0918092, 0.0146332, 0.00103732, -0.118, 0.02, 0.0456974], + "M_G2C9_M M_G2C9H2_M": [-0.0911454, 0.014217, 0.00100782, -0.118, 0.02, 0.039622], + "M_G2C10_M M_G2C10H1_M": [-0.0463442, 0.016994, 0.00120467, -0.104, 0.02, 0.00524225], + "M_G2C11_M M_G2C11H1_M": [-0.0371715, 0.014663, 0.00103943, -0.023, 0.02, 0.934145], + "M_G2C12_M M_G2C12H1_M": [-0.0650593, 0.0138454, 0.000981473, -0.058, 0.02, 0.964364], + "M_G2C12_M M_G2C12H2_M": [-0.0652054, 0.0129352, 0.000916951, -0.058, 0.02, 0.966502], + "M_G2C13_M M_G2C13H1_M": [-0.0997615, 0.0129222, 0.000916028, -0.098, 0.02, 0.970635], + "M_G2C13_M M_G2C13H2_M": [-0.0996851, 0.0123675, 0.000876711, -0.098, 0.02, 0.971913], + "M_G2C14_M M_G2C14H1_M": [-0.104862, 0.0119272, 0.000845494, -0.104, 0.02, 0.973053], + "M_G2C14_M M_G2C14H2_M": [-0.104633, 0.0118161, 0.00083762, -0.104, 0.02, 0.973327], + "M_G2C15_M M_G2C15H1_M": [-0.107863, 0.0117372, 0.000832027, -0.095, 0.02, 0.955001], + "M_G2C15_M M_G2C15H2_M": [-0.108383, 0.0116061, 0.000822736, -0.095, 0.02, 0.952781], + "M_G2C16_M M_G2C16H1_M": [-0.0975344, 0.0100906, 0.000715306, -0.095, 0.02, 0.97687], + "M_G2C16_M M_G2C16H2_M": [-0.0978682, 0.00996139, 0.000706144, -0.095, 0.02, 0.977061], + "M_G2C17_M M_G2C17H1_M": [-0.0878658, 0.00876528, 0.000621354, -0.089, 0.02, 0.980164], + "M_G2C17_M M_G2C17H2_M": [-0.0880377, 0.00866812, 0.000614467, -0.089, 0.02, 0.980402], + "M_G2C18_M M_G2C18H1_M": [-0.067553, 0.0067511, 0.000478573, -0.067, 0.02, 0.984758], + "M_G2C18_M M_G2C18H2_M": [-0.0675018, 0.00673244, 0.00047725, -0.067, 0.02, 0.984802], + "M_G2C19_M M_G2C19H1_M": [-0.0210492, 0.0033908, 0.000240367, -0.013, 0.02, 0.990871], + "M_G2C19_M M_G2C19H2_M": [-0.0211235, 0.00318735, 0.000225945, -0.013, 0.02, 0.991388], + "M_G2C19_M M_G2C19H3_M": [-0.0212637, 0.00359002, 0.00025449, -0.013, 0.02, 0.990233], + "M_G3_M M_G3H1_M": [-0.227416, 0.0238999, 0.00169422, -0.223, 0.02, 0.943478], + "M_G3_M M_G3H2_M": [-0.249308, 0.0194706, 0.00138024, -0.223, 0.02, 0.0590834], + "M_G3C4_M M_G3C4H1_M": [0.043928, 0.0178414, 0.00126475, 0.055, 0.02, 0.942257], + "M_G3C4_M M_G3C4H2_M": [0.036972, 0.0181744, 0.00128835, 0.055, 0.02, 0.805012], + "M_G3C5_M M_G3C5H1_M": [-0.0639195, 0.0169645, 0.00120258, -0.038, 0.02, 0.0554639], + "M_G3C5_M M_G3C5H2_M": [-0.0651888, 0.0168636, 0.00119543, -0.038, 0.02, 0.04439], + "M_G3N6C1_M M_G3N6C1H1_M": [0.010695, 0.00946909, 0.000671246, 0.001, 0.02, 0.972101], + "M_G3N6C1_M M_G3N6C1H2_M": [0.0112103, 0.00934037, 0.000662122, 0.001, 0.02, 0.971529], + "M_G3N6C1_M M_G3N6C1H3_M": [0.0104887, 0.0090846, 0.00064399, 0.001, 0.02, 0.973572], + "M_G3N6C2_M M_G3N6C2H1_M": [0.0115508, 0.00926287, 0.000656627, 0.001, 0.02, 0.971076], + "M_G3N6C2_M M_G3N6C2H2_M": [0.0101723, 0.0092847, 0.000658175, 0.001, 0.02, 0.973495], + "M_G3N6C2_M M_G3N6C2H3_M": [0.0100418, 0.00905354, 0.000641788, 0.001, 0.02, 0.974346], + "M_G3N6C3_M M_G3N6C3H1_M": [0.0112024, 0.00952177, 0.000674981, 0.001, 0.02, 0.970993], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0108607, 0.00901097, 0.00063877, 0.001, 0.02, 0.973165], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0103958, 0.00897726, 0.000636381, 0.001, 0.02, 0.97403] + } +} \ No newline at end of file diff --git a/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/README.yaml b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/README.yaml index 00d57a1aa..d8a036216 100644 --- a/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/README.yaml +++ b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/README.yaml @@ -39,6 +39,7 @@ DATEOFRUNNING: 05/07/2024 TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: - POPC: {} + POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/5 FORMFACTOR: {} ID: 815 diff --git a/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/SYSTEM_quality.json b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/SYSTEM_quality.json new file mode 100644 index 000000000..37444ca5b --- /dev/null +++ b/Data/Simulations/4c0/a5a/4c0a5a56fa8bf3206b53d7f036e1785f99ee12b2/0096be1477092d8c53aadb8dc86cc18584c9f4a3/SYSTEM_quality.json @@ -0,0 +1 @@ +{"headgroup": 0.6996466519722762, "tails": 0.8669393348026015, "total": 0.8111751071924931} \ No newline at end of file diff --git a/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_FragmentQuality.json b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_FragmentQuality.json index 23ef8ed0d..d77528533 100644 --- a/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_FragmentQuality.json +++ b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6255200765323932, "sn-2": 0.5132003967312677, "headgroup": 0.617382618980006, "total": 0.5853676974145556} \ No newline at end of file +{"sn-1": 0.6245979983535447, "sn-2": 0.5162766563822965, "headgroup": 0.6251969228872116, "total": 0.588690525874351} \ No newline at end of file diff --git a/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_OrderParameters_quality.json b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_OrderParameters_quality.json index efb514f4b..2313220cb 100644 --- a/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_OrderParameters_quality.json +++ b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0186718, 0.00917196, 0.00081388, 0.00111083, 0.02, 0.890586] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.120408, 0.174863, 0.0155166, -0.14, 0.02, 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b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/README.yaml @@ -31,7 +31,7 @@ FF: OpenFF EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 797 diff --git a/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/SYSTEM_quality.json b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/SYSTEM_quality.json index 305fb3c5d..d588fb974 100644 --- a/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/SYSTEM_quality.json +++ b/Data/Simulations/4f5/fb4/4f5fb4c911390b50b56d06364c85910c10191c57/ea16a8b51b9d71838d911eb3cebbc69ad05600d8/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.617382618980006, "tails": 0.5693602366318304, "total": 0.5853676974145556} \ No newline at end of file +{"headgroup": 0.6251969228872116, "tails": 0.5704373273679206, "total": 0.588690525874351} \ No newline at end of file diff --git a/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/POPC_FragmentQuality.json b/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/POPC_FragmentQuality.json index 1fcac707c..f0c6d6731 100644 --- a/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/POPC_FragmentQuality.json +++ b/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7962940733201345, "sn-2": 0.6631837527849507, "headgroup": 0.47850484470848353, "total": 0.6459942236045229} \ No newline at end of file +{"sn-1": 0.7946283119291113, "sn-2": 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b/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 715 diff --git a/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/SYSTEM_quality.json b/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/SYSTEM_quality.json index 7f45189d4..a42c1470a 100644 --- a/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/SYSTEM_quality.json +++ b/Data/Simulations/565/778/5657789464985793910172f7b59e29a74d19c77c/272f4bf2e18e4341e93ca1434079bb49cf6245cd/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.47850484470848353, "tails": 0.7297389130525426, "total": 0.6459942236045229} \ No newline at end of file +{"headgroup": 0.4905364403803662, "tails": 0.731313040626385, "total": 0.6510541738777121} \ No newline at end of file diff --git a/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_FragmentQuality.json b/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_FragmentQuality.json index f1ec30688..1e4081941 100644 --- a/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_FragmentQuality.json +++ b/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6280621849706213, "sn-2": 0.7172920529604526, "headgroup": 0.6270606814498052, "total": 0.6574716397936263} \ No newline at end of file +{"sn-1": 0.621217628230205, "sn-2": 0.7519224375425012, "headgroup": 0.6240014094828398, "total": 0.6657138250851821} \ No newline at end of file diff --git a/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_OrderParameters_quality.json b/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_OrderParameters_quality.json index d57761a8f..cffa977e6 100644 --- a/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_OrderParameters_quality.json +++ b/Data/Simulations/575/13b/57513b7ed199f77f6406c79e9c66316e555b66a5/915a33e59d398ef532541e7c1560a2da7a20a2ee/POPC_OrderParameters_quality.json @@ -1,86 +1,86 @@ { "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.181874, 0.0368474, 0.00261204, -0.15, 0.02, 0.0529077], + "M_G1_M M_G1H1_M": [-0.181874, 0.0368474, 0.00261204, -0.155, 0.02, 0.0978656], "M_G1_M M_G1H2_M": 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b/Data/Simulations/57d/cf3/57dcf31921c5d93e27e791e370cc91a9942e33ac/e7f5255587705605fac69434923686b72700b8c5/README.yaml @@ -0,0 +1,49 @@ +DOI: 10.5281/zenodo.13881447 +TRJ: +- - SMALLG_run1x1prd20ps.xtc +TPR: +- - run1x1znd.tpr +GRO: +- - SMALLG_run1x1znd.gro +CPT: +- - SMALLG_run1x1prd.cpt +LOG: +- - SMALLG_run1x1prd.log +EDR: +- - SMALLG_run1x1prd.edr +TOP: +- - topol1x1.top +SOFTWARE: gromacs +PREEQTIME: 1 +TIMELEFTOUT: 100 +TEMPERATURE: 303.15 +COMPOSITION: + DMPC: + NAME: DMPC + MAPPING: mappingDMPCcharmm.yaml + COUNT: + - 45 + - 45 + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + COUNT: + - 45 + - 45 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 10702 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: DMPC_BOG_1x1_fh +SOFTWARE_VERSION: 2023.2 +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 +PUBLICATION: null +TRAJECTORY_SIZE: 4335142500 +TRJLENGTH: 500020.0 +NUMBER_OF_ATOMS: 47046 +DATEOFRUNNING: 03/10/2024 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b/Data/Simulations/5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/README.yaml @@ -31,7 +31,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 617 diff --git a/Data/Simulations/5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/SYSTEM_quality.json b/Data/Simulations/5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/SYSTEM_quality.json index 69b806f1c..e791082de 100644 --- a/Data/Simulations/5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/SYSTEM_quality.json +++ b/Data/Simulations/5a4/277/5a427728e5bcc18a6f162a8d325df4a9e4115250/f0fe9b9284aa683f9a419d9173d320cfa31d34cb/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6124122197071539, "tails": 0.7191820075031019, "total": 0.6835920782377859} \ No newline at end of file +{"headgroup": 0.6202928911490544, "tails": 0.7280641925521427, "total": 0.69214042541778} \ No newline at end of file diff --git a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_FragmentQuality.json b/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_FragmentQuality.json index 74c441956..1dcd504d3 100644 --- a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_FragmentQuality.json +++ b/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6333764470691458, "sn-2": 0.7305415827369441, "headgroup": 0.6397664270894587, "total": 0.6678948189651829} \ No newline at end of file +{"sn-1": 0.6205037984513462, "sn-2": 0.7510144784911951, "headgroup": 0.6312220883149351, "total": 0.6675801217524922} \ No newline at end of file diff --git a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_OrderParameters_quality.json b/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_OrderParameters_quality.json index abc9d0a43..352770106 100644 --- a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_OrderParameters_quality.json +++ b/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [-0.013101, 0.0105563, 0.000936716, 0.00111083, 0.02, 0.940216] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.00786986, 0.0534854, 0.00474606, -0.14, 0.02, 0.00281213], + 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a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/README.yaml +++ b/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 457 diff --git a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/SYSTEM_quality.json b/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/SYSTEM_quality.json index 64408479b..ec8391198 100644 --- a/Data/Simulations/63a/479/63a47940524010d5a2ff46f0d4c89b4b69e0ad4f/9d9ca60b644e801ec759177e4b1cbe5bf413fe25/SYSTEM_quality.json +++ 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b/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/README.yaml index 8a4c2775c..24d90f561 100644 --- a/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/README.yaml +++ b/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/README.yaml @@ -41,8 +41,8 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 WARNINGS: TIMESTEP: incorrect diff --git a/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/SYSTEM_quality.json b/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/SYSTEM_quality.json index cb2a911cb..d18411f55 100644 --- a/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/SYSTEM_quality.json +++ b/Data/Simulations/692/0a3/6920a30724aaee777ec0b58cbcf374950e2f8c5a/a9d3cacb63c4303cc7ede19f21c58b8550e47b04/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.7354156673510424, "tails": 0.8366192106838126, "total": 0.8028846962395558} \ No newline at end of file +{"headgroup": 0.7309016184131254, "tails": 0.8421897921260566, "total": 0.8050937342217462} \ No newline at end of file diff --git a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_FragmentQuality.json b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_FragmentQuality.json index d7a385023..e0a2470b3 100644 --- a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_FragmentQuality.json +++ b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.4630611849560847, "sn-2": 0.7134511499643126, "headgroup": 0.628234832954155, "total": 0.6015823892915174} \ No newline at end of file +{"sn-1": 0.44411053422118624, "sn-2": 0.7265751320195102, "headgroup": 0.6216139063443307, "total": 0.5974331908616757} \ No newline at end of file diff --git a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_OrderParameters_quality.json b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_OrderParameters_quality.json index 15a7edf4c..3adbfa036 100644 --- a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_OrderParameters_quality.json +++ b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [-0.0154734, 0.037031, 0.00218587, 0.00111083, 0.02, 0.7998] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.160494, 0.175006, 0.0103303, -0.14, 0.02, 0.405272], + "M_G1_M M_G1H1_M": [-0.160494, 0.175006, 0.0103303, -0.135, 0.02, 0.273331], "M_G1_M M_G1H2_M": [0.016362, 0.187264, 0.0110538, 0, 0.02, 0.507268], - "M_G1C3_M M_G1C3H1_M": [-0.20631, 0.079894, 0.004716, -0.19, 0.02, 0.670216], - "M_G1C3_M M_G1C3H2_M": [-0.17364, 0.0873755, 0.00515761, -0.19, 0.02, 0.650756], - "M_G1C4_M M_G1C4H1_M": [-0.142378, 0.0673636, 0.00397635, -0.17, 0.02, 0.12654], - "M_G1C4_M M_G1C4H2_M": [-0.148043, 0.078885, 0.00465643, -0.17, 0.02, 0.33817], - "M_G1C5_M 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0.02, 0.804326] } } \ No newline at end of file diff --git a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/README.yaml b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/README.yaml index 26f192a34..8c441eba9 100644 --- a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/README.yaml +++ b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/README.yaml @@ -37,7 +37,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 63 diff --git a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/SYSTEM_quality.json b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/SYSTEM_quality.json index 4e353e315..686852457 100644 --- a/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/SYSTEM_quality.json +++ b/Data/Simulations/6a7/ee8/6a7ee8ec651f41dbaa4460d095ad2e30b27de20b/9b33210b33f94f175df15b16f5064d9464900b05/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.628234832954155, "tails": 0.5882561674601987, "total": 0.6015823892915174} \ No newline at end of file +{"headgroup": 0.6216139063443307, "tails": 0.5853428331203482, "total": 0.5974331908616757} \ No newline at end of file diff --git a/Data/Simulations/6b5/ad8/6b5ad8e17e5694ea6370830c144ac308a5b33e91/edb36d69bcc0dc407b25f74dff8c28dd635e0ae9/BOGOrderParameters.json 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b/Data/Simulations/6b5/ad8/6b5ad8e17e5694ea6370830c144ac308a5b33e91/edb36d69bcc0dc407b25f74dff8c28dd635e0ae9/README.yaml @@ -0,0 +1,49 @@ +DOI: 10.5281/zenodo.13881447 +TRJ: +- - SMALLG_run1x2prd20ps.xtc +TPR: +- - run1x2znd.tpr +GRO: +- - SMALLG_run1x2znd.gro +CPT: +- - SMALLG_run1x2prd.cpt +LOG: +- - SMALLG_run1x2prd.log +EDR: +- - SMALLG_run1x2prd.edr +TOP: +- - topol1x2.top +SOFTWARE: gromacs +PREEQTIME: 1 +TIMELEFTOUT: 100 +TEMPERATURE: 303.15 +COMPOSITION: + DMPC: + NAME: DMPC + MAPPING: mappingDMPCcharmm.yaml + COUNT: + - 54 + - 54 + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + COUNT: + - 27 + - 27 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 10786 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: DMPC_BOG_1x2_fh +SOFTWARE_VERSION: 2023.2 +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 +PUBLICATION: null +TRAJECTORY_SIZE: 4394290640 +TRJLENGTH: 500020.0 +NUMBER_OF_ATOMS: 47694 +DATEOFRUNNING: 03/10/2024 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+- - SMALLG_run2x3prd.edr +TOP: +- - topol2x3.top +SOFTWARE: gromacs +PREEQTIME: 1 +TIMELEFTOUT: 100 +TEMPERATURE: 303.15 +COMPOSITION: + DMPC: + NAME: DMPC + MAPPING: mappingDMPCcharmm.yaml + COUNT: + - 51 + - 51 + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + COUNT: + - 33 + - 35 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 10818 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: DMPC_BOG_2x3_fh +SOFTWARE_VERSION: 2023.2 +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 +PUBLICATION: null +TRAJECTORY_SIZE: 4399861820 +TRJLENGTH: 500020.0 +NUMBER_OF_ATOMS: 47754 +DATEOFRUNNING: 03/10/2024 +TYPEOFSYSTEM: lipid bilayer diff --git a/Data/Simulations/744/965/744965a6e888a992c79b9a61256cf8f086046758/3222964fb29e71891e8b3db41325368094404efc/TotalDensity.json b/Data/Simulations/744/965/744965a6e888a992c79b9a61256cf8f086046758/3222964fb29e71891e8b3db41325368094404efc/TotalDensity.json new file mode 100644 index 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[0.0125346, 0.016575, 0.00103797, 0.001, 0.02, 0.950691], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0143078, 0.0154055, 0.000964729, 0.001, 0.02, 0.94521] } } \ No newline at end of file diff --git a/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/README.yaml b/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/README.yaml index 7a8d201ea..bc597f2c4 100644 --- a/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/README.yaml +++ b/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 657 diff --git a/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/SYSTEM_quality.json b/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/SYSTEM_quality.json index 09790deff..8fd484b0f 100644 --- a/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/SYSTEM_quality.json +++ b/Data/Simulations/7d1/181/7d1181a267a9a015e74f3f24594c0dc0ba0fce6a/09813ab2ccb777e53961f11f35c5f8398981bc98/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5526727784636336, "tails": 0.7166665204392326, "total": 0.6620019397806997} \ No newline at end of file +{"headgroup": 0.5553949328631029, "tails": 0.7210991972979347, "total": 0.6658644424863241} \ No newline at end of file diff --git a/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/POPC_FragmentQuality.json b/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/POPC_FragmentQuality.json index eaf73dca2..14f48267d 100644 --- a/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/POPC_FragmentQuality.json +++ b/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6384360621692617, "sn-2": 0.7610908289399554, "headgroup": 0.6947004909040291, "total": 0.6980757940044153} \ No newline at end of file +{"sn-1": 0.6365292175549302, "sn-2": 0.7773919522115393, "headgroup": 0.6748610489068323, "total": 0.6962607395577672} \ No newline at end of file diff --git a/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/POPC_OrderParameters_quality.json 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b/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 658 diff --git a/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/SYSTEM_quality.json b/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/SYSTEM_quality.json index 94fa98f56..7ff063b35 100644 --- a/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/SYSTEM_quality.json +++ b/Data/Simulations/7d7/c42/7d7c42a7ef3419560ab1dabb52161728d62f2a7f/a5bb1d1fd6165db5e9784b8e3f1b0a25381ba680/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6947004909040291, "tails": 0.6997634455546086, "total": 0.6980757940044153} \ No newline at end of file +{"headgroup": 0.6748610489068323, "tails": 0.7069605848832348, "total": 0.6962607395577672} \ No newline at end of file diff --git a/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/PE_CL_Run.gro b/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/PE_CL_Run.gro new file mode 100644 index 000000000..2569369fc --- /dev/null +++ b/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/PE_CL_Run.gro @@ -0,0 +1,58503 @@ +Title +58500 + 1TOCL2 C3 1 4.295 0.283 6.950 -0.0248 -0.4716 0.1096 + 1TOCL2 HG31 2 4.222 0.358 6.912 0.4950 0.7534 1.4068 + 1TOCL2 HG32 3 4.350 0.255 6.858 -0.6633 -1.8247 0.1167 + 1TOCL2 P3 4 4.085 0.180 7.057 -0.2308 0.1102 -0.1346 + 1TOCL2 OP33 5 4.084 0.269 7.175 0.3714 -0.2985 -0.1982 + 1TOCL2 OP34 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8TOCL2 H31K 1747 3.271 3.719 6.532 -0.7940 -0.4141 -0.2005 + 8TOCL2 C2 1748 3.193 3.596 6.905 -0.0975 -0.0817 -0.0948 + 8TOCL2 HG22 1749 3.216 3.495 6.865 3.0668 0.0469 1.1370 + 8TOCL2 OG12 1750 3.166 3.574 7.045 -0.1637 0.1409 -0.4220 + 8TOCL2 HO12 1751 3.076 3.609 7.049 0.9464 3.2352 0.3316 + 8TOCL2 C1 1752 3.078 3.660 6.833 0.0057 -0.4587 0.0445 + 8TOCL2 HG11 1753 3.104 3.678 6.726 0.9218 0.4165 0.4098 + 8TOCL2 HG12 1754 3.072 3.760 6.881 -0.8156 -0.1739 -0.6106 + 8TOCL2 P1 1755 2.855 3.604 6.961 0.0815 0.1959 0.1766 + 8TOCL2 OP13 1756 2.796 3.472 6.991 -0.3225 -0.3323 -0.1115 + 8TOCL2 OP14 1757 2.919 3.686 7.067 0.0606 -0.5731 -0.3014 + 8TOCL2 OP11 1758 2.954 3.591 6.837 -0.4383 -0.2533 -0.5063 + 8TOCL2 OP12 1759 2.749 3.697 6.900 0.4408 0.0010 -0.0680 + 8TOCL2 C11 1760 2.762 3.838 6.886 -0.2384 0.8409 0.0572 + 8TOCL2 H11J 1761 2.870 3.860 6.900 0.6144 -3.4225 1.4162 + 8TOCL2 H11K 1762 2.703 3.886 6.968 -0.1327 1.1509 -0.0448 + 8TOCL2 C12 1763 2.710 3.878 6.741 -0.4086 -0.7501 -0.5128 + 8TOCL2 H12J 1764 2.716 3.989 6.739 2.6901 -0.7655 1.0585 + 8TOCL2 O12 1765 2.585 3.821 6.718 0.0572 -0.0088 0.5898 + 8TOCL2 CA1 1766 2.477 3.898 6.704 -0.3944 0.2989 -0.2822 + 8TOCL2 OA1 1767 2.473 4.020 6.719 0.3177 -0.1770 -0.5813 + 8TOCL2 CA2 1768 2.367 3.822 6.658 0.0127 0.0845 0.2288 + 8TOCL2 H2A 1769 2.292 3.820 6.740 0.6362 -1.8801 0.8008 + 8TOCL2 H2B 1770 2.399 3.718 6.637 1.4238 -0.1285 2.9664 + 8TOCL2 C13 1771 2.809 3.827 6.633 0.2385 -0.7322 0.0557 + 8TOCL2 H13J 1772 2.795 3.717 6.636 0.5003 -0.7552 0.4045 + 8TOCL2 H13K 1773 2.908 3.856 6.673 0.2527 -2.6720 1.6090 + 8TOCL2 O13 1774 2.783 3.868 6.497 0.1685 -0.4871 0.2776 + 8TOCL2 CB1 1775 2.848 3.805 6.400 0.7847 -0.8096 0.7905 + 8TOCL2 OB1 1776 2.913 3.704 6.415 0.2344 -0.0877 -0.1353 + 8TOCL2 CB2 1777 2.855 3.880 6.265 0.2173 0.7168 -1.2562 + 8TOCL2 H2D 1778 2.898 3.981 6.284 -0.2476 0.5445 1.0321 + 8TOCL2 H2E 1779 2.749 3.896 6.238 -0.5717 -3.5782 -1.4107 + 8TOCL2 C32 1780 3.349 3.735 6.336 0.0448 -0.7765 0.0002 + 8TOCL2 H32J 1781 3.283 3.658 6.289 -0.8945 -2.0868 3.2250 + 8TOCL2 O32 1782 3.479 3.722 6.265 -0.0105 -0.1672 -0.1285 + 8TOCL2 CC1 1783 3.528 3.602 6.254 -0.3720 -0.5682 0.3321 + 8TOCL2 OC1 1784 3.463 3.501 6.265 -0.0674 0.2936 0.1504 + 8TOCL2 CC2 1785 3.674 3.610 6.189 0.3840 0.0533 -0.4592 + 8TOCL2 H2R 1786 3.736 3.669 6.260 0.6859 -0.5491 -0.2136 + 8TOCL2 H2S 1787 3.660 3.660 6.090 0.2741 -1.6509 -1.3358 + 8TOCL2 C33 1788 3.288 3.877 6.302 -0.2350 0.1495 -0.4665 + 8TOCL2 H33J 1789 3.186 3.884 6.345 -0.0657 1.7107 -0.2874 + 8TOCL2 H33K 1790 3.351 3.947 6.361 0.4008 -1.4037 0.7699 + 8TOCL2 O33 1791 3.290 3.908 6.159 0.0366 -0.6766 0.5270 + 8TOCL2 CD1 1792 3.390 3.990 6.122 -0.6010 0.7054 -0.4335 + 8TOCL2 OD1 1793 3.499 3.997 6.184 1.3415 0.4207 -0.2708 + 8TOCL2 CD2 1794 3.364 4.053 5.986 -0.2840 -0.5219 0.5690 + 8TOCL2 H2X 1795 3.283 4.013 5.922 0.1737 -0.2463 -0.1887 + 8TOCL2 H2Y 1796 3.460 4.031 5.936 -1.0621 0.9170 -1.6844 + 8TOCL2 CA3 1797 2.302 3.871 6.528 0.0947 -0.5228 0.0768 + 8TOCL2 H3A 1798 2.284 3.980 6.518 1.5166 -0.0871 1.7652 + 8TOCL2 H3B 1799 2.196 3.836 6.525 -0.0811 0.0589 -1.8997 + 8TOCL2 CA4 1800 2.365 3.815 6.402 -0.4264 -0.1134 0.0924 + 8TOCL2 H4A 1801 2.355 3.704 6.396 0.0452 -0.1909 0.6656 + 8TOCL2 H4B 1802 2.472 3.842 6.408 -0.7525 0.8666 2.2698 + 8TOCL2 CA5 1803 2.312 3.879 6.275 -0.3672 0.2958 0.2992 + 8TOCL2 H5A 1804 2.314 3.990 6.278 0.2908 0.2745 1.2721 + 8TOCL2 H5B 1805 2.208 3.859 6.241 -0.2383 0.6916 -0.3487 + 8TOCL2 CA6 1806 2.391 3.829 6.147 -0.2651 0.4670 -0.1138 + 8TOCL2 H6A 1807 2.377 3.719 6.144 -0.1096 0.4669 -1.7779 + 8TOCL2 H6B 1808 2.499 3.850 6.163 -0.6315 2.3555 0.1126 + 8TOCL2 CA7 1809 2.342 3.895 6.013 -0.0434 0.6855 0.1516 + 8TOCL2 H7A 1810 2.335 4.003 6.038 1.8233 1.1044 -1.0011 + 8TOCL2 H7B 1811 2.241 3.852 5.992 -0.1087 1.4130 -1.1484 + 8TOCL2 CA8 1812 2.432 3.872 5.894 0.0436 0.1374 -1.5177 + 8TOCL2 H8A 1813 2.529 3.914 5.927 -1.0941 0.7669 1.3446 + 8TOCL2 H8B 1814 2.398 3.939 5.812 0.6577 1.8707 -0.4197 + 8TOCL2 CA9 1815 2.446 3.737 5.834 -0.0675 -0.0647 0.3871 + 8TOCL2 H9A 1816 2.533 3.679 5.867 1.7785 2.8169 0.9025 + 8TOCL2 CA10 1817 2.361 3.682 5.747 0.2399 0.0528 0.3184 + 8TOCL2 H10A 1818 2.389 3.585 5.705 0.2242 0.0620 0.2865 + 8TOCL2 CA11 1819 2.244 3.749 5.692 0.5061 -0.2898 0.1330 + 8TOCL2 H11A 1820 2.219 3.856 5.707 -1.4514 -0.2560 -2.6924 + 8TOCL2 H11B 1821 2.154 3.685 5.692 0.8379 -0.7924 -1.0049 + 8TOCL2 CA12 1822 2.274 3.764 5.537 0.3955 0.7434 0.1150 + 8TOCL2 H12A 1823 2.176 3.770 5.487 -1.0424 -1.9217 2.3320 + 8TOCL2 H12B 1824 2.314 3.665 5.506 0.7952 0.1208 2.3832 + 8TOCL2 CA13 1825 2.362 3.884 5.487 0.3994 0.2112 0.3401 + 8TOCL2 H13A 1826 2.458 3.893 5.542 0.2496 2.0791 0.3493 + 8TOCL2 H13B 1827 2.306 3.977 5.510 -0.7196 0.1871 -2.0211 + 8TOCL2 CA14 1828 2.377 3.876 5.329 0.2532 -0.0978 -0.3338 + 8TOCL2 H14A 1829 2.279 3.892 5.280 2.0299 1.1184 -3.8230 + 8TOCL2 H14B 1830 2.391 3.769 5.302 -1.3491 -0.8488 1.6098 + 8TOCL2 CA15 1831 2.481 3.964 5.261 -0.2625 0.1978 -0.0652 + 8TOCL2 H15A 1832 2.572 3.960 5.323 0.0714 0.5923 -0.5233 + 8TOCL2 H15B 1833 2.454 4.071 5.247 -1.9402 -0.2044 -0.1741 + 8TOCL2 CA16 1834 2.522 3.900 5.126 0.1502 0.4775 0.0759 + 8TOCL2 H16A 1835 2.555 3.796 5.147 -1.5389 0.0139 0.6177 + 8TOCL2 H16B 1836 2.611 3.956 5.090 -0.5717 0.8698 -1.1367 + 8TOCL2 CA17 1837 2.420 3.897 5.011 0.0599 0.1662 0.3885 + 8TOCL2 H17A 1838 2.377 3.998 4.994 2.2422 0.7862 -1.9422 + 8TOCL2 H17B 1839 2.337 3.827 5.034 0.4995 -2.0963 -4.0409 + 8TOCL2 CA18 1840 2.479 3.848 4.875 0.4256 -0.5429 -0.2635 + 8TOCL2 H18A 1841 2.587 3.828 4.887 0.3353 -1.0748 -0.3065 + 8TOCL2 H18B 1842 2.460 3.919 4.792 0.6562 -1.0498 -0.7562 + 8TOCL2 H18C 1843 2.443 3.750 4.835 2.1217 -0.8499 -1.1169 + 8TOCL2 CB3 1844 2.917 3.802 6.139 0.0521 0.6417 -0.8697 + 8TOCL2 H3D 1845 2.915 3.694 6.168 -0.2212 1.0959 0.9115 + 8TOCL2 H3E 1846 3.024 3.821 6.117 -0.0806 2.0106 -0.3817 + 8TOCL2 CB4 1847 2.843 3.833 6.009 -0.2965 0.6371 0.0163 + 8TOCL2 H4D 1848 2.869 3.939 5.991 0.3630 0.6391 0.9374 + 8TOCL2 H4E 1849 2.734 3.814 6.016 -0.2308 0.6124 1.0451 + 8TOCL2 CB5 1850 2.899 3.748 5.884 -0.0735 -0.6035 0.2787 + 8TOCL2 H5D 1851 2.887 3.644 5.922 0.8076 -1.2028 -0.9915 + 8TOCL2 H5E 1852 3.010 3.758 5.882 -0.0620 -0.7179 0.3145 + 8TOCL2 CB6 1853 2.821 3.774 5.760 0.7685 -0.2048 -0.2536 + 8TOCL2 H6D 1854 2.712 3.759 5.775 0.2800 2.7795 -0.2477 + 8TOCL2 H6E 1855 2.846 3.715 5.668 -0.4728 -1.1682 -0.0083 + 8TOCL2 CB7 1856 2.827 3.917 5.711 0.3448 -0.2263 -0.2188 + 8TOCL2 H7D 1857 2.932 3.955 5.721 0.0807 -0.0323 2.8194 + 8TOCL2 H7E 1858 2.765 3.972 5.785 0.0425 -2.3551 1.1802 + 8TOCL2 CB8 1859 2.779 3.925 5.568 0.2114 0.3516 0.4217 + 8TOCL2 H8D 1860 2.841 3.866 5.498 -0.7621 0.4736 -0.5653 + 8TOCL2 H8E 1861 2.679 3.877 5.574 -0.0363 0.8456 0.3044 + 8TOCL2 CB9 1862 2.772 4.065 5.521 0.3422 0.0172 -0.4481 + 8TOCL2 H9D 1863 2.719 4.134 5.589 -1.8139 -1.0000 -1.0055 + 8TOCL2 CB10 1864 2.820 4.106 5.402 0.1818 -0.6228 -0.3129 + 8TOCL2 H10D 1865 2.789 4.210 5.382 -1.8401 -1.1151 0.0388 + 8TOCL2 CB11 1866 2.890 4.032 5.292 -0.0110 -0.7148 0.4804 + 8TOCL2 H11D 1867 2.823 3.954 5.251 -1.8296 1.0016 0.0275 + 8TOCL2 H11E 1868 2.986 3.991 5.331 -0.3478 -2.5800 -0.5103 + 8TOCL2 CB12 1869 2.915 4.119 5.165 -1.1706 -0.0768 -0.9461 + 8TOCL2 H12D 1870 2.817 4.139 5.117 -2.5435 -1.5030 1.1019 + 8TOCL2 H12E 1871 2.979 4.061 5.095 -0.5079 0.0411 -0.4439 + 8TOCL2 CB13 1872 2.986 4.253 5.204 0.9588 -0.0159 0.7161 + 8TOCL2 H13D 1873 3.047 4.249 5.297 3.0717 -0.9686 -0.6538 + 8TOCL2 H13E 1874 2.899 4.318 5.229 -1.5503 -2.0888 -1.9435 + 8TOCL2 CB14 1875 3.068 4.321 5.093 0.0526 -0.3367 -0.0574 + 8TOCL2 H14D 1876 3.150 4.252 5.063 0.4497 0.0062 0.2265 + 8TOCL2 H14E 1877 3.114 4.415 5.130 0.9337 -0.2691 -1.2765 + 8TOCL2 CB15 1878 2.981 4.354 4.970 0.3699 0.3443 0.3311 + 8TOCL2 H15D 1879 2.900 4.427 4.990 1.8984 2.0968 0.3169 + 8TOCL2 H15E 1880 2.926 4.263 4.937 -0.7523 0.8192 0.8106 + 8TOCL2 CB16 1881 3.068 4.409 4.846 0.4075 0.3353 -0.8894 + 8TOCL2 H16D 1882 3.130 4.324 4.812 -1.6263 -2.0621 1.0176 + 8TOCL2 H16E 1883 3.129 4.491 4.889 -1.8053 2.6660 -1.9101 + 8TOCL2 CB17 1884 2.981 4.457 4.727 -0.4266 -0.0579 -0.5322 + 8TOCL2 H17D 1885 2.910 4.538 4.753 -0.6022 0.6730 -3.0254 + 8TOCL2 H17E 1886 2.914 4.375 4.695 -0.9569 0.5625 -1.0503 + 8TOCL2 CB18 1887 3.050 4.505 4.597 0.5328 0.1376 -0.3235 + 8TOCL2 H18D 1888 3.107 4.598 4.618 -0.4846 0.0553 3.5222 + 8TOCL2 H18E 1889 2.985 4.514 4.508 1.8290 1.0798 -1.2181 + 8TOCL2 H18F 1890 3.122 4.426 4.565 1.4673 1.6723 -2.1677 + 8TOCL2 CC3 1891 3.737 3.469 6.155 0.4296 -0.1471 0.0995 + 8TOCL2 H3R 1892 3.730 3.419 6.254 -1.0025 0.8286 0.5160 + 8TOCL2 H3S 1893 3.844 3.474 6.125 0.2963 1.1574 -0.1854 + 8TOCL2 CC4 1894 3.671 3.400 6.038 -0.1436 -0.4152 0.5360 + 8TOCL2 H4R 1895 3.565 3.376 6.063 0.2448 -3.9658 -0.6728 + 8TOCL2 H4S 1896 3.720 3.306 6.005 -0.0012 -0.5524 1.1285 + 8TOCL2 CC5 1897 3.656 3.484 5.911 0.8172 -0.5294 -0.2730 + 8TOCL2 H5R 1898 3.749 3.540 5.886 0.8304 -0.7717 -0.7773 + 8TOCL2 H5S 1899 3.568 3.550 5.925 -0.6758 -2.7016 1.0763 + 8TOCL2 CC6 1900 3.614 3.390 5.790 0.0904 -0.5588 0.1822 + 8TOCL2 H6R 1901 3.512 3.351 5.814 1.0724 -2.2381 1.8272 + 8TOCL2 H6S 1902 3.687 3.307 5.786 -1.4092 -1.9541 0.4591 + 8TOCL2 CC7 1903 3.614 3.470 5.656 0.2363 -0.0237 0.2206 + 8TOCL2 H7R 1904 3.718 3.495 5.629 0.4001 -1.1435 -0.2404 + 8TOCL2 H7S 1905 3.554 3.562 5.674 0.3227 0.0174 0.2953 + 8TOCL2 CC8 1906 3.551 3.389 5.538 0.1028 0.6205 0.5079 + 8TOCL2 H8R 1907 3.460 3.344 5.582 -0.5138 1.6215 0.2935 + 8TOCL2 H8S 1908 3.624 3.308 5.517 1.3558 2.1162 -1.2702 + 8TOCL2 CC9 1909 3.532 3.483 5.423 0.1850 -0.1111 -0.3698 + 8TOCL2 H9R 1910 3.624 3.536 5.395 0.0042 -0.4884 -1.7303 + 8TOCL2 CC10 1911 3.416 3.505 5.361 0.2132 -0.2242 -0.0449 + 8TOCL2 H10R 1912 3.414 3.565 5.269 2.9906 -1.5350 -1.0794 + 8TOCL2 CC11 1913 3.278 3.455 5.401 -0.6454 -0.9140 0.0924 + 8TOCL2 H11R 1914 3.208 3.538 5.376 2.0161 1.6353 0.6575 + 8TOCL2 H11S 1915 3.276 3.430 5.509 -3.3695 1.7093 0.7886 + 8TOCL2 CC12 1916 3.236 3.337 5.313 -0.4288 0.5161 -0.8241 + 8TOCL2 H12R 1917 3.294 3.246 5.337 0.4986 0.7173 -2.1365 + 8TOCL2 H12S 1918 3.248 3.365 5.206 2.5743 2.8909 -0.0068 + 8TOCL2 CC13 1919 3.081 3.312 5.330 0.4036 0.6440 -0.0645 + 8TOCL2 H13R 1920 3.051 3.319 5.437 -0.5356 -0.5884 -0.2134 + 8TOCL2 H13S 1921 3.048 3.210 5.300 -1.5088 -0.1926 4.0810 + 8TOCL2 CC14 1922 2.991 3.398 5.241 -0.6502 0.2167 -0.5047 + 8TOCL2 H14R 1923 2.979 3.361 5.137 -0.9272 -0.0880 -0.3652 + 8TOCL2 H14S 1924 3.040 3.498 5.233 -1.4102 0.7651 1.2363 + 8TOCL2 CC15 1925 2.858 3.412 5.304 0.1188 0.3022 -0.1300 + 8TOCL2 H15R 1926 2.875 3.425 5.413 2.0826 -1.2717 -0.1893 + 8TOCL2 H15S 1927 2.816 3.312 5.281 0.2294 0.2384 -0.0538 + 8TOCL2 CC16 1928 2.770 3.531 5.247 -0.2177 0.7358 -0.7565 + 8TOCL2 H16R 1929 2.822 3.628 5.262 -1.9196 1.4118 1.3635 + 8TOCL2 H16S 1930 2.744 3.519 5.140 0.2725 0.8097 -0.8855 + 8TOCL2 CC17 1931 2.633 3.534 5.319 0.3030 0.5338 0.1645 + 8TOCL2 H17R 1932 2.616 3.432 5.359 2.8289 -0.8801 -2.0088 + 8TOCL2 H17S 1933 2.551 3.565 5.251 -0.2968 0.1586 0.7080 + 8TOCL2 CC18 1934 2.635 3.631 5.440 -0.1043 -0.0717 -0.0564 + 8TOCL2 H18R 1935 2.535 3.626 5.489 -0.4389 -0.8046 -0.7971 + 8TOCL2 H18S 1936 2.708 3.609 5.521 2.0531 1.7581 -1.4107 + 8TOCL2 H18T 1937 2.653 3.733 5.400 0.0193 -0.1689 -0.2461 + 8TOCL2 CD3 1938 3.381 4.205 5.995 -0.5232 -0.0268 -0.2383 + 8TOCL2 H3X 1939 3.392 4.247 5.893 -1.4056 -0.6564 -0.6115 + 8TOCL2 H3Y 1940 3.466 4.235 6.059 -0.1449 0.5552 -0.9995 + 8TOCL2 CD4 1941 3.258 4.270 6.059 1.3915 0.4884 -0.1519 + 8TOCL2 H4X 1942 3.289 4.351 6.128 2.2431 -0.6623 0.8400 + 8TOCL2 H4Y 1943 3.219 4.190 6.125 -0.5660 2.2110 0.9148 + 8TOCL2 CD5 1944 3.154 4.333 5.965 -0.4613 0.2293 0.5940 + 8TOCL2 H5X 1945 3.214 4.411 5.912 1.2938 -1.9896 -0.8499 + 8TOCL2 H5Y 1946 3.073 4.369 6.032 2.3140 1.7945 3.4286 + 8TOCL2 CD6 1947 3.107 4.235 5.859 -0.5583 -0.0228 -0.1437 + 8TOCL2 H6X 1948 3.069 4.140 5.902 0.1188 -0.6333 -0.8478 + 8TOCL2 H6Y 1949 3.190 4.214 5.788 0.9117 2.4148 0.7368 + 8TOCL2 CD7 1950 2.988 4.295 5.787 0.1041 -1.0828 0.1115 + 8TOCL2 H7X 1951 2.911 4.334 5.857 -0.4108 -0.7445 -0.6270 + 8TOCL2 H7Y 1952 2.924 4.225 5.729 0.8256 -2.5517 1.0420 + 8TOCL2 CD8 1953 3.010 4.426 5.697 0.7150 -0.4236 0.1734 + 8TOCL2 H8X 1954 3.094 4.399 5.629 1.6981 -0.1705 1.2439 + 8TOCL2 H8Y 1955 3.057 4.507 5.757 1.1995 -0.1355 -0.5814 + 8TOCL2 CD9 1956 2.881 4.468 5.632 -0.3779 -0.6270 -0.5006 + 8TOCL2 H9X 1957 2.862 4.433 5.530 0.8514 -0.0532 -0.9480 + 8TOCL2 CD10 1958 2.796 4.552 5.695 0.0095 0.3198 -0.0641 + 8TOCL2 H10X 1959 2.714 4.597 5.636 0.2782 -0.0202 -0.6945 + 8TOCL2 CD11 1960 2.807 4.605 5.834 -0.5477 0.0564 -0.2495 + 8TOCL2 H11X 1961 2.912 4.598 5.870 -0.4892 0.0193 -0.4273 + 8TOCL2 H11Y 1962 2.742 4.548 5.903 1.0451 0.3904 1.5960 + 8TOCL2 CD12 1963 2.765 4.753 5.854 -0.0207 0.4337 0.3308 + 8TOCL2 H12X 1964 2.748 4.780 5.961 -0.6220 0.4256 0.2419 + 8TOCL2 H12Y 1965 2.667 4.774 5.805 -0.7138 1.4709 2.0436 + 8TOCL2 CD13 1966 2.864 4.856 5.792 -0.0589 0.9812 -0.1313 + 8TOCL2 H13X 1967 2.859 4.825 5.685 -0.7272 -0.3308 0.2637 + 8TOCL2 H13Y 1968 2.960 4.835 5.844 -0.5068 -2.6471 -0.5238 + 8TOCL2 CD14 1969 2.814 4.996 5.796 -0.4070 0.0260 0.0042 + 8TOCL2 H14X 1970 2.811 5.039 5.898 1.9338 0.8773 -0.2356 + 8TOCL2 H14Y 1971 2.716 5.002 5.744 -0.8315 -1.2042 0.6235 + 8TOCL2 CD15 1972 2.910 5.100 5.726 0.3747 0.8291 0.2937 + 8TOCL2 H15X 1973 2.862 5.200 5.736 -0.0930 0.7448 -0.9152 + 8TOCL2 H15Y 1974 2.915 5.081 5.616 -1.5915 3.1720 -0.2936 + 8TOCL2 CD16 1975 3.057 5.102 5.768 -0.5059 -0.1815 0.8181 + 8TOCL2 H16X 1976 3.084 5.013 5.829 0.2391 -0.3429 0.2585 + 8TOCL2 H16Y 1977 3.087 5.198 5.817 2.2593 -0.3887 -0.2791 + 8TOCL2 CD17 1978 3.155 5.078 5.650 -0.2365 -0.1985 0.4860 + 8TOCL2 H17X 1979 3.257 5.111 5.679 0.7709 -0.6700 -2.2804 + 8TOCL2 H17Y 1980 3.128 5.135 5.559 1.2872 -0.8462 -0.4052 + 8TOCL2 CD18 1981 3.157 4.933 5.590 0.1249 -0.0519 -0.9487 + 8TOCL2 H18X 1982 3.171 4.869 5.681 0.8131 1.6227 0.1673 + 8TOCL2 H18Y 1983 3.238 4.920 5.515 0.9835 -0.5067 0.0311 + 8TOCL2 H18Z 1984 3.061 4.909 5.539 -1.0656 0.6682 0.8492 + 9TOCL2 C3 1985 5.821 0.924 6.677 0.4498 0.5685 -0.0650 + 9TOCL2 HG31 1986 5.814 1.035 6.678 0.1074 0.5529 1.4673 + 9TOCL2 HG32 1987 5.792 0.886 6.577 0.9099 -2.5946 0.8744 + 9TOCL2 P3 1988 5.668 0.744 6.781 0.2554 -0.0309 -0.4181 + 9TOCL2 OP33 1989 5.543 0.750 6.862 -0.0621 0.4617 0.3617 + 9TOCL2 OP34 1990 5.764 0.634 6.813 -0.4487 -0.5174 -0.4279 + 9TOCL2 OP31 1991 5.735 0.888 6.784 -0.0788 -0.1441 -0.3376 + 9TOCL2 OP32 1992 5.629 0.721 6.631 0.1559 0.1951 -0.8061 + 9TOCL2 C31 1993 5.515 0.786 6.582 -0.2061 -0.5935 -0.1862 + 9TOCL2 H31J 1994 5.429 0.719 6.559 -0.0612 -0.5127 -1.0200 + 9TOCL2 H31K 1995 5.468 0.864 6.645 -1.8277 -2.3839 0.9296 + 9TOCL2 C2 1996 5.974 0.897 6.698 0.8626 -0.1712 -0.6451 + 9TOCL2 HG22 1997 5.999 0.789 6.685 1.6178 -0.0528 -0.2600 + 9TOCL2 OG12 1998 6.046 0.971 6.605 -0.1533 -0.0245 -0.3698 + 9TOCL2 HO12 1999 6.138 0.976 6.632 0.1691 -0.4159 -1.3489 + 9TOCL2 C1 2000 6.016 0.937 6.843 -1.2851 -0.2602 0.1817 + 9TOCL2 HG11 2001 5.961 0.884 6.924 3.1296 -2.0197 2.4068 + 9TOCL2 HG12 2002 6.002 1.043 6.873 -1.5347 -0.8763 2.4348 + 9TOCL2 P1 2003 6.279 0.988 6.842 -0.0074 0.1434 0.2960 + 9TOCL2 OP13 2004 6.236 1.125 6.879 -0.2701 -0.1486 -0.0686 + 9TOCL2 OP14 2005 6.400 0.934 6.911 -0.5993 -0.8298 -0.4979 + 9TOCL2 OP11 2006 6.156 0.895 6.865 0.2387 -0.2624 -0.5232 + 9TOCL2 OP12 2007 6.297 0.983 6.683 0.2153 -0.7207 0.1117 + 9TOCL2 C11 2008 6.344 0.874 6.610 0.1476 0.6239 -0.0539 + 9TOCL2 H11J 2009 6.265 0.799 6.591 1.6017 -0.8900 -0.3224 + 9TOCL2 H11K 2010 6.418 0.826 6.678 -0.5382 -1.2914 -0.6089 + 9TOCL2 C12 2011 6.401 0.920 6.479 0.9753 0.1601 0.6697 + 9TOCL2 H12J 2012 6.456 1.014 6.504 -0.3922 0.3632 3.1578 + 9TOCL2 O12 2013 6.297 0.937 6.371 -0.3530 0.1146 -0.5967 + 9TOCL2 CA1 2014 6.244 1.060 6.375 0.9379 -0.2136 0.4493 + 9TOCL2 OA1 2015 6.273 1.152 6.447 -0.2684 -0.5427 -0.1516 + 9TOCL2 CA2 2016 6.153 1.075 6.251 0.5952 0.0206 -0.8495 + 9TOCL2 H2A 2017 6.125 1.182 6.250 2.6560 0.8882 4.3430 + 9TOCL2 H2B 2018 6.063 1.009 6.258 0.3883 0.4131 0.4163 + 9TOCL2 C13 2019 6.502 0.822 6.417 0.7489 -0.4534 -0.6517 + 9TOCL2 H13J 2020 6.464 0.718 6.425 0.2224 -0.1773 0.9750 + 9TOCL2 H13K 2021 6.588 0.812 6.486 0.6319 2.2853 0.0114 + 9TOCL2 O13 2022 6.548 0.862 6.283 -0.2233 -0.1613 -0.8692 + 9TOCL2 CB1 2023 6.548 0.761 6.193 0.2857 0.0951 0.1402 + 9TOCL2 OB1 2024 6.561 0.644 6.225 0.0457 0.2345 0.3766 + 9TOCL2 CB2 2025 6.539 0.818 6.050 -0.2040 -0.3657 0.3038 + 9TOCL2 H2D 2026 6.640 0.832 6.006 -1.2988 0.2593 -2.1295 + 9TOCL2 H2E 2027 6.486 0.916 6.054 0.3207 0.1279 -2.6223 + 9TOCL2 C32 2028 5.539 0.844 6.441 -0.3078 -0.2693 -0.7975 + 9TOCL2 H32J 2029 5.608 0.931 6.448 -0.4606 -0.2687 1.1099 + 9TOCL2 O32 2030 5.408 0.883 6.385 -0.0559 0.0100 0.1639 + 9TOCL2 CC1 2031 5.395 0.989 6.310 -0.6312 0.6126 -0.2259 + 9TOCL2 OC1 2032 5.481 1.071 6.288 0.4921 -0.6021 -0.0772 + 9TOCL2 CC2 2033 5.252 0.999 6.260 0.0940 0.1521 0.6612 + 9TOCL2 H2R 2034 5.193 1.085 6.297 0.0398 1.0803 -1.4867 + 9TOCL2 H2S 2035 5.190 0.916 6.301 -2.0026 1.7170 0.7967 + 9TOCL2 C33 2036 5.608 0.735 6.353 -0.1791 0.2398 0.5070 + 9TOCL2 H33J 2037 5.708 0.727 6.399 -0.6443 0.3065 1.5617 + 9TOCL2 H33K 2038 5.558 0.636 6.351 -0.5570 0.3961 -2.4468 + 9TOCL2 O33 2039 5.614 0.764 6.207 0.7852 0.0867 0.5488 + 9TOCL2 CD1 2040 5.691 0.863 6.181 -0.4897 0.2724 0.1345 + 9TOCL2 OD1 2041 5.760 0.920 6.264 -0.4075 0.0845 -0.8164 + 9TOCL2 CD2 2042 5.681 0.909 6.039 -0.0431 0.4734 0.2177 + 9TOCL2 H2X 2043 5.777 0.959 6.016 0.2588 -0.5384 -0.7838 + 9TOCL2 H2Y 2044 5.598 0.983 6.034 -0.0093 0.4381 -1.0280 + 9TOCL2 CA3 2045 6.225 1.023 6.121 0.8078 -0.1843 0.6587 + 9TOCL2 H3A 2046 6.232 0.912 6.122 -0.9813 -0.3304 0.5627 + 9TOCL2 H3B 2047 6.324 1.072 6.116 0.6234 0.0878 -0.7230 + 9TOCL2 CA4 2048 6.163 1.065 5.987 0.1997 0.3612 -0.1929 + 9TOCL2 H4A 2049 6.155 1.175 5.987 2.3574 0.5556 -0.0802 + 9TOCL2 H4B 2050 6.059 1.025 5.982 0.5997 -1.4784 2.9193 + 9TOCL2 CA5 2051 6.241 1.006 5.865 0.3091 0.2907 1.8393 + 9TOCL2 H5A 2052 6.249 0.895 5.866 2.3097 0.2809 -0.9914 + 9TOCL2 H5B 2053 6.343 1.048 5.874 1.7824 -1.7087 -2.4297 + 9TOCL2 CA6 2054 6.176 1.048 5.733 -0.5543 0.3325 0.0106 + 9TOCL2 H6A 2055 6.162 1.157 5.721 0.3200 0.3648 -0.8815 + 9TOCL2 H6B 2056 6.083 0.991 5.714 -1.0752 1.9812 -3.0700 + 9TOCL2 CA7 2057 6.258 0.996 5.606 -0.3190 -0.0888 0.0802 + 9TOCL2 H7A 2058 6.195 0.984 5.515 0.5407 0.2726 -0.5782 + 9TOCL2 H7B 2059 6.301 0.896 5.630 -1.1458 -0.9239 -1.7166 + 9TOCL2 CA8 2060 6.377 1.087 5.559 0.3009 0.2201 -1.1406 + 9TOCL2 H8A 2061 6.442 1.130 5.637 -1.9406 0.4191 0.7304 + 9TOCL2 H8B 2062 6.324 1.179 5.527 0.2553 0.7749 0.4812 + 9TOCL2 CA9 2063 6.480 1.032 5.468 0.6831 0.2616 0.4294 + 9TOCL2 H9A 2064 6.537 0.950 5.514 -0.0658 -1.3213 -1.2949 + 9TOCL2 CA10 2065 6.513 1.077 5.342 0.2194 -0.3478 -0.8619 + 9TOCL2 H10A 2066 6.580 1.019 5.276 0.9520 0.8407 -1.2133 + 9TOCL2 CA11 2067 6.459 1.201 5.266 -0.4948 0.1164 -0.2774 + 9TOCL2 H11A 2068 6.541 1.211 5.192 2.2254 -3.6287 1.9061 + 9TOCL2 H11B 2069 6.438 1.288 5.332 -3.9008 0.1708 -1.2114 + 9TOCL2 CA12 2070 6.325 1.187 5.185 0.2295 -0.0068 -0.6303 + 9TOCL2 H12A 2071 6.252 1.150 5.260 2.1160 -1.5016 0.5519 + 9TOCL2 H12B 2072 6.339 1.105 5.111 -2.5333 -0.9821 -0.1752 + 9TOCL2 CA13 2073 6.291 1.319 5.118 0.5273 -0.7787 -0.7534 + 9TOCL2 H13A 2074 6.258 1.396 5.191 -2.7168 -1.2994 -1.4829 + 9TOCL2 H13B 2075 6.200 1.302 5.055 0.7159 -1.4950 -0.8465 + 9TOCL2 CA14 2076 6.408 1.365 5.020 0.4700 0.6712 0.2783 + 9TOCL2 H14A 2077 6.437 1.278 4.957 0.5016 0.8783 0.0085 + 9TOCL2 H14B 2078 6.498 1.388 5.080 2.2640 0.0721 -2.0455 + 9TOCL2 CA15 2079 6.357 1.479 4.932 -0.3415 -0.1578 0.7127 + 9TOCL2 H15A 2080 6.258 1.453 4.888 0.3449 1.6355 -2.1856 + 9TOCL2 H15B 2081 6.424 1.493 4.845 0.3495 2.0717 1.5466 + 9TOCL2 CA16 2082 6.361 1.613 5.012 0.5410 -0.2150 -0.0786 + 9TOCL2 H16A 2083 6.457 1.634 5.064 -0.3996 1.6893 0.9847 + 9TOCL2 H16B 2084 6.288 1.612 5.096 -0.0003 -0.4339 -0.5448 + 9TOCL2 CA17 2085 6.319 1.737 4.935 0.2814 -0.4692 -0.2603 + 9TOCL2 H17A 2086 6.402 1.765 4.867 -0.2344 0.1903 -0.6286 + 9TOCL2 H17B 2087 6.306 1.814 5.014 -0.2685 -0.7614 -0.0596 + 9TOCL2 CA18 2088 6.189 1.723 4.856 0.3261 -0.8712 1.0049 + 9TOCL2 H18A 2089 6.198 1.662 4.764 -0.0884 -1.0425 1.0767 + 9TOCL2 H18B 2090 6.152 1.824 4.827 -1.1880 -2.2982 -2.6085 + 9TOCL2 H18C 2091 6.115 1.670 4.919 -1.8755 -0.4124 -1.0750 + 9TOCL2 CB3 2092 6.458 0.714 5.970 0.0449 0.3813 0.0366 + 9TOCL2 H3D 2093 6.350 0.716 5.997 -0.4197 -2.2186 -1.3222 + 9TOCL2 H3E 2094 6.493 0.612 5.995 -1.6255 0.0859 1.4235 + 9TOCL2 CB4 2095 6.460 0.725 5.818 -0.0519 -0.6546 0.5744 + 9TOCL2 H4D 2096 6.434 0.827 5.780 -0.8573 -0.8891 0.4655 + 9TOCL2 H4E 2097 6.378 0.669 5.767 1.5548 0.3871 -3.6509 + 9TOCL2 CB5 2098 6.594 0.679 5.754 0.1464 0.1565 1.0984 + 9TOCL2 H5D 2099 6.636 0.590 5.805 3.2389 -0.1109 -1.6538 + 9TOCL2 H5E 2100 6.668 0.761 5.758 2.1438 -1.1989 -2.9846 + 9TOCL2 CB6 2101 6.572 0.653 5.599 -0.4060 0.4499 -0.4699 + 9TOCL2 H6D 2102 6.557 0.755 5.558 2.1148 1.3621 0.6732 + 9TOCL2 H6E 2103 6.490 0.578 5.594 -0.6833 0.6403 0.7331 + 9TOCL2 CB7 2104 6.691 0.605 5.524 -0.5224 -0.0176 -0.0270 + 9TOCL2 H7D 2105 6.659 0.592 5.418 -1.4565 2.0699 -0.0414 + 9TOCL2 H7E 2106 6.720 0.509 5.573 0.3855 0.8732 1.2475 + 9TOCL2 CB8 2107 6.820 0.689 5.537 0.3512 0.5519 -0.4769 + 9TOCL2 H8D 2108 6.915 0.636 5.512 0.8772 -0.1318 2.5490 + 9TOCL2 H8E 2109 6.842 0.710 5.644 -2.2161 -2.1806 0.7127 + 9TOCL2 CB9 2110 6.818 0.804 5.448 -0.4501 -0.6765 -0.1741 + 9TOCL2 H9D 2111 6.795 0.776 5.344 -0.9662 0.1650 -0.2913 + 9TOCL2 CB10 2112 6.852 0.930 5.467 -0.3758 0.0962 -0.0611 + 9TOCL2 H10D 2113 6.846 0.999 5.382 -1.5220 -1.3493 -1.1992 + 9TOCL2 CB11 2114 6.872 0.988 5.607 0.6862 -0.4579 -0.1930 + 9TOCL2 H11D 2115 6.952 1.063 5.593 1.2899 -1.2900 -1.3297 + 9TOCL2 H11E 2116 6.900 0.907 5.677 -1.1183 -1.8023 -0.9501 + 9TOCL2 CB12 2117 6.742 1.046 5.673 0.4050 -0.2461 0.1315 + 9TOCL2 H12D 2118 6.666 0.965 5.672 -2.0518 1.9154 1.2741 + 9TOCL2 H12E 2119 6.704 1.136 5.620 0.6317 -0.8606 -1.1145 + 9TOCL2 CB13 2120 6.752 1.086 5.822 0.1280 0.2892 -0.7022 + 9TOCL2 H13D 2121 6.766 0.993 5.881 -0.3457 0.8562 0.3247 + 9TOCL2 H13E 2122 6.659 1.131 5.863 -0.0264 -1.1793 0.6311 + 9TOCL2 CB14 2123 6.865 1.183 5.852 0.0946 0.9046 -0.4561 + 9TOCL2 H14D 2124 6.841 1.278 5.800 1.9346 1.5679 -0.1769 + 9TOCL2 H14E 2125 6.958 1.134 5.818 -0.3905 0.0238 -0.5551 + 9TOCL2 CB15 2126 6.864 1.205 6.005 -0.0476 0.8828 0.4953 + 9TOCL2 H15D 2127 6.868 1.103 6.049 1.1259 0.4059 -0.6177 + 9TOCL2 H15E 2128 6.775 1.264 6.035 1.2709 2.5327 1.3081 + 9TOCL2 CB16 2129 6.999 1.270 6.046 0.9040 -0.2647 0.2551 + 9TOCL2 H16D 2130 7.012 1.366 5.991 0.4212 0.3090 1.1311 + 9TOCL2 H16E 2131 7.085 1.212 6.005 0.7303 0.3238 -1.0025 + 9TOCL2 CB17 2132 7.020 1.289 6.197 0.3043 0.3552 0.1299 + 9TOCL2 H17D 2133 7.051 1.195 6.247 1.7441 -0.8913 -2.8752 + 9TOCL2 H17E 2134 6.926 1.324 6.246 -0.0498 -0.0307 -0.2666 + 9TOCL2 CB18 2135 7.113 1.407 6.234 0.0472 0.4582 -0.2580 + 9TOCL2 H18D 2136 7.074 1.494 6.176 -1.9065 0.6911 1.2603 + 9TOCL2 H18E 2137 7.215 1.384 6.199 0.3014 0.7862 0.2545 + 9TOCL2 H18F 2138 7.104 1.434 6.342 -0.0527 0.9747 -0.3928 + 9TOCL2 CC3 2139 5.238 0.996 6.110 0.5376 -0.4870 0.8331 + 9TOCL2 H3R 2140 5.289 0.905 6.072 0.0450 0.0525 -1.2099 + 9TOCL2 H3S 2141 5.293 1.082 6.067 -0.6886 0.2158 0.6291 + 9TOCL2 CC4 2142 5.094 0.990 6.060 -0.4953 -0.0399 -0.7345 + 9TOCL2 H4R 2143 5.040 0.928 6.135 -1.8494 1.2883 -0.5554 + 9TOCL2 H4S 2144 5.092 0.941 5.960 -2.0466 0.4351 -0.9655 + 9TOCL2 CC5 2145 5.019 1.123 6.039 -0.3278 0.1855 0.6879 + 9TOCL2 H5R 2146 5.077 1.191 5.973 -0.9573 0.7448 0.7032 + 9TOCL2 H5S 2147 5.006 1.175 6.137 -1.7725 2.8480 -0.7944 + 9TOCL2 CC6 2148 4.880 1.092 5.971 -0.7724 -0.3664 0.0490 + 9TOCL2 H6R 2149 4.823 1.029 6.043 0.7483 1.1431 2.7073 + 9TOCL2 H6S 2150 4.899 1.030 5.881 -1.5310 -1.7337 0.7901 + 9TOCL2 CC7 2151 4.812 1.229 5.940 0.4376 0.5009 -0.4221 + 9TOCL2 H7R 2152 4.890 1.298 5.902 -0.8079 0.7540 -2.7265 + 9TOCL2 H7S 2153 4.771 1.267 6.036 0.7763 1.5123 -0.6690 + 9TOCL2 CC8 2154 4.700 1.214 5.832 0.4892 -0.3435 0.2080 + 9TOCL2 H8R 2155 4.641 1.121 5.851 0.1335 -0.3125 -0.7046 + 9TOCL2 H8S 2156 4.746 1.197 5.732 -0.0938 0.8499 -0.2836 + 9TOCL2 CC9 2157 4.599 1.329 5.814 0.6993 -0.3243 0.0724 + 9TOCL2 H9R 2158 4.493 1.300 5.823 0.9190 -0.6240 2.6157 + 9TOCL2 CC10 2159 4.621 1.457 5.785 0.0670 -0.3498 -0.6508 + 9TOCL2 H10R 2160 4.537 1.527 5.771 2.0314 1.9864 -1.4682 + 9TOCL2 CC11 2161 4.754 1.529 5.765 -0.3233 -0.1110 -0.1672 + 9TOCL2 H11R 2162 4.766 1.593 5.675 -0.5495 1.0703 0.6352 + 9TOCL2 H11S 2163 4.839 1.457 5.771 -0.7118 -0.5939 -0.3314 + 9TOCL2 CC12 2164 4.778 1.626 5.886 -0.5691 0.6108 -0.5264 + 9TOCL2 H12R 2165 4.696 1.701 5.893 0.5475 1.7688 0.6315 + 9TOCL2 H12S 2166 4.863 1.693 5.862 0.9533 -1.2689 -0.6169 + 9TOCL2 CC13 2167 4.807 1.554 6.020 -0.5880 -0.0931 -0.2298 + 9TOCL2 H13R 2168 4.870 1.465 5.998 0.1099 0.7286 -1.7504 + 9TOCL2 H13S 2169 4.705 1.532 6.058 -0.3831 1.2824 1.2248 + 9TOCL2 CC14 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H12X22366 7.056 2.156 4.348 0.8386 -1.1183 0.5123 + 120POPE H12Y22367 7.087 2.335 4.314 0.6119 0.3264 1.5273 + 120POPE C31322368 7.162 2.253 4.508 -0.2279 0.5072 0.2204 + 120POPE H13X22369 7.215 2.160 4.537 -1.0767 -0.2106 -0.4984 + 120POPE H13Y22370 7.067 2.259 4.564 -0.2625 -1.8289 0.5054 + 120POPE C31422371 7.249 2.380 4.534 0.1402 -0.1615 -0.2323 + 120POPE H14X22372 7.210 2.475 4.490 -0.8387 -0.0123 0.8770 + 120POPE H14Y22373 7.347 2.370 4.484 0.1597 1.6206 -0.6385 + 120POPE C31522374 7.276 2.407 4.683 -0.8179 0.1579 0.4569 + 120POPE H15X22375 7.376 2.454 4.681 -0.2777 -0.9437 -1.7936 + 120POPE H15Y22376 7.289 2.311 4.738 0.7650 0.9804 1.6151 + 120POPE C31622377 7.174 2.483 4.757 -0.2044 0.5349 0.4071 + 120POPE H16X22378 7.073 2.458 4.721 -0.4122 0.9888 0.6717 + 120POPE H16Y22379 7.191 2.589 4.728 0.9575 0.1404 -0.4358 + 120POPE H16Z22380 7.184 2.475 4.868 -0.2227 -1.5790 0.2858 + 121TIP3 OH222381 6.627 2.544 0.439 -0.7093 -0.3016 -0.3407 + 121TIP3 H122382 6.647 2.636 0.458 -0.0530 -0.4299 -0.3668 + 121TIP3 H222383 6.551 2.547 0.381 0.7723 0.3542 -2.3809 + 122TIP3 OH222384 3.331 1.449 1.382 -0.3961 0.4352 0.2942 + 122TIP3 H122385 3.338 1.483 1.471 1.2365 -0.4975 0.5617 + 122TIP3 H222386 3.309 1.356 1.393 -1.7466 0.6567 -0.3386 + 123TIP3 OH222387 0.681 2.751 6.930 -0.2795 0.3701 0.1757 + 123TIP3 H122388 0.643 2.789 7.009 -1.1072 1.1370 -0.5595 + 123TIP3 H222389 0.623 2.780 6.859 0.4963 -0.2093 -0.7285 + 124TIP3 OH222390 1.599 3.185 2.070 -0.4552 -0.1894 -0.4666 + 124TIP3 H122391 1.654 3.256 2.103 0.3621 -1.5188 1.2026 + 124TIP3 H222392 1.661 3.122 2.033 -1.1899 0.1136 -2.2974 + 125TIP3 OH222393 2.184 4.082 9.797 0.0289 0.6846 0.7433 + 125TIP3 H122394 2.280 4.084 9.800 0.2075 -0.2900 -1.9014 + 125TIP3 H222395 2.163 3.997 9.759 -1.9932 0.2401 2.6563 + 126TIP3 OH222396 6.273 6.390 9.219 -0.3545 0.0390 0.9238 + 126TIP3 H122397 6.179 6.407 9.220 -0.5440 0.0152 -2.9654 + 126TIP3 H222398 6.312 6.466 9.261 -2.0118 0.9135 0.9606 + 127TIP3 OH222399 1.702 2.890 9.112 -0.2449 -0.3020 0.1571 + 127TIP3 H122400 1.720 2.798 9.092 0.8558 -0.1641 0.4453 + 127TIP3 H222401 1.685 2.891 9.206 1.8134 0.0444 0.5799 + 128TIP3 OH222402 1.442 4.895 2.358 -0.4830 -0.0891 0.2877 + 128TIP3 H122403 1.390 4.832 2.307 0.0873 -0.4916 0.1872 + 128TIP3 H222404 1.381 4.929 2.423 -0.8672 -0.5715 0.1912 + 129TIP3 OH222405 3.992 7.045 9.598 -0.4635 0.1473 0.7316 + 129TIP3 H122406 3.930 7.086 9.538 0.9310 -1.2681 -1.8262 + 129TIP3 H222407 4.077 7.083 9.577 -0.0843 0.5502 2.7554 + 130TIP3 OH222408 4.028 1.985 9.663 -0.0268 0.4940 0.4399 + 130TIP3 H122409 4.007 1.905 9.711 0.3876 1.1093 1.6915 + 130TIP3 H222410 4.111 1.965 9.620 -0.8751 -0.3888 -0.8321 + 131TIP3 OH222411 2.863 6.172 0.912 -0.0137 -0.6183 -0.5889 + 131TIP3 H122412 2.885 6.105 0.977 -1.9859 -2.8999 -2.1020 + 131TIP3 H222413 2.823 6.123 0.840 0.7743 1.9579 -2.9223 + 132TIP3 OH222414 0.748 6.265 9.010 -0.7849 -0.1468 -0.8654 + 132TIP3 H122415 0.796 6.258 9.092 -1.1504 0.0704 -0.6339 + 132TIP3 H222416 0.812 6.298 8.947 0.0207 -2.1102 -1.1335 + 133TIP3 OH222417 6.249 6.489 9.925 -0.6370 -0.1029 -0.2192 + 133TIP3 H122418 6.339 6.464 9.905 -0.8913 -0.4089 -1.0116 + 133TIP3 H222419 6.196 6.416 9.894 -1.2892 0.8073 -1.3220 + 134TIP3 OH222420 3.381 1.008 9.395 0.0858 -0.4803 -0.2198 + 134TIP3 H122421 3.467 1.050 9.395 -1.0780 2.1303 0.7452 + 134TIP3 H222422 3.356 1.006 9.303 1.0166 -0.9406 -0.4745 + 135TIP3 OH222423 5.178 6.614 7.796 0.4066 0.1531 0.7176 + 135TIP3 H122424 5.175 6.628 7.701 0.0164 -1.2545 0.4972 + 135TIP3 H222425 5.264 6.648 7.822 -0.2222 2.2852 0.1944 + 136TIP3 OH222426 6.405 1.801 1.503 0.0081 0.0874 -0.0247 + 136TIP3 H122427 6.423 1.715 1.542 -0.9523 -0.0204 0.2275 + 136TIP3 H222428 6.388 1.858 1.578 -0.0516 0.3200 -0.2145 + 137TIP3 OH222429 4.629 2.233 9.168 0.2344 0.2142 -0.1188 + 137TIP3 H122430 4.681 2.153 9.161 1.5528 1.0322 0.0643 + 137TIP3 H222431 4.685 2.294 9.216 0.1244 1.9451 -2.0745 + 138TIP3 OH222432 7.346 6.071 2.529 -0.3759 0.0220 -0.5275 + 138TIP3 H122433 7.255 6.088 2.556 -0.8944 -0.4028 -1.9034 + 138TIP3 H222434 7.395 6.072 2.611 -1.9524 -1.8646 0.5317 + 139TIP3 OH222435 1.247 2.514 7.561 0.4916 -0.6783 -0.6056 + 139TIP3 H122436 1.249 2.438 7.619 -0.5749 -0.2451 0.0149 + 139TIP3 H222437 1.254 2.477 7.472 -0.9319 -1.5780 -0.3682 + 140TIP3 OH222438 2.526 3.736 8.941 0.0010 -0.2038 0.5775 + 140TIP3 H122439 2.452 3.754 8.883 0.0055 0.9702 0.9062 + 140TIP3 H222440 2.486 3.710 9.024 -0.0565 0.4246 0.7529 + 141TIP3 OH222441 3.811 3.363 7.209 -0.4949 0.0246 -0.4874 + 141TIP3 H122442 3.851 3.294 7.262 0.4993 0.8661 -0.0825 + 141TIP3 H222443 3.788 3.321 7.126 -1.5542 -1.1861 0.3886 + 142TIP3 OH222444 5.278 4.319 1.070 0.3027 -0.1872 0.1848 + 142TIP3 H122445 5.203 4.370 1.101 -0.2458 -0.9027 0.0564 + 142TIP3 H222446 5.338 4.318 1.144 0.4509 0.8645 0.1012 + 143TIP3 OH222447 0.396 2.469 7.832 -0.2044 0.3868 0.3997 + 143TIP3 H122448 0.364 2.423 7.755 -1.2295 -2.8036 2.5219 + 143TIP3 H222449 0.390 2.405 7.903 0.8846 3.0356 3.1330 + 144TIP3 OH222450 3.377 5.541 6.703 0.4627 -0.7127 0.1729 + 144TIP3 H122451 3.305 5.584 6.749 0.2885 -0.8784 0.0554 + 144TIP3 H222452 3.338 5.511 6.620 1.0318 0.5756 -0.6012 + 145TIP3 OH222453 2.555 2.874 9.074 0.0614 -0.0654 -0.5619 + 145TIP3 H122454 2.637 2.898 9.030 -0.7393 -0.6191 -2.4739 + 145TIP3 H222455 2.504 2.955 9.074 0.1495 -0.0098 -0.4542 + 146TIP3 OH222456 0.339 5.442 2.040 -0.1657 0.6210 0.3141 + 146TIP3 H122457 0.277 5.500 2.083 -0.6503 -1.4724 2.7103 + 146TIP3 H222458 0.417 5.445 2.095 -0.1994 -0.9133 0.4932 + 147TIP3 OH222459 4.098 0.141 1.759 -1.0457 0.3770 0.2884 + 147TIP3 H122460 4.119 0.231 1.736 -0.4835 0.3871 0.8389 + 147TIP3 H222461 4.077 0.144 1.852 0.8823 -0.3656 0.7981 + 148TIP3 OH222462 3.251 2.129 8.537 -0.0841 0.6868 -0.2772 + 148TIP3 H122463 3.329 2.075 8.530 -0.9912 -0.9766 1.5963 + 148TIP3 H222464 3.225 2.146 8.446 -0.2412 -2.8367 -1.0194 + 149TIP3 OH222465 0.661 7.150 9.188 -0.2476 0.5781 0.4982 + 149TIP3 H122466 0.636 7.234 9.226 -0.1758 0.7792 0.1098 + 149TIP3 H222467 0.583 7.096 9.194 -0.5212 0.9189 0.0753 + 150TIP3 OH222468 5.816 4.048 1.155 -0.0749 0.6561 -0.0714 + 150TIP3 H122469 5.768 4.072 1.235 -1.4517 -0.6554 -0.4396 + 150TIP3 H222470 5.766 4.089 1.084 -1.2414 -1.4243 -0.5322 + 151TIP3 OH222471 2.327 2.673 1.130 -0.2759 0.0726 0.1832 + 151TIP3 H122472 2.254 2.620 1.162 -1.3763 1.0063 -0.6596 + 151TIP3 H222473 2.286 2.756 1.103 1.0468 0.4905 -0.6493 + 152TIP3 OH222474 3.151 5.872 1.229 -0.4412 -0.0401 0.1051 + 152TIP3 H122475 3.141 5.820 1.309 -0.9940 0.4775 0.3708 + 152TIP3 H222476 3.212 5.821 1.175 1.3849 0.4746 1.6004 + 153TIP3 OH222477 4.832 3.385 0.801 -0.1566 -0.3210 1.1557 + 153TIP3 H122478 4.772 3.340 0.742 0.2210 -1.4915 1.6250 + 153TIP3 H222479 4.875 3.315 0.849 1.1456 0.5172 1.2670 + 154TIP3 OH222480 5.087 5.903 0.450 0.5073 -0.3479 0.1976 + 154TIP3 H122481 5.124 5.972 0.395 -0.5988 -0.3384 -0.5667 + 154TIP3 H222482 5.070 5.831 0.389 0.4429 -0.8083 0.7572 + 155TIP3 OH222483 1.733 2.058 1.389 -0.2887 -0.2980 -0.2899 + 155TIP3 H122484 1.654 2.110 1.405 -1.3799 -2.5889 2.7798 + 155TIP3 H222485 1.701 1.981 1.340 0.2850 -0.6347 -0.1393 + 156TIP3 OH222486 6.255 2.296 6.794 0.4441 -0.2301 -0.4876 + 156TIP3 H122487 6.269 2.389 6.809 -1.6821 0.0752 -0.0834 + 156TIP3 H222488 6.337 2.255 6.820 1.6905 1.5724 -1.3814 + 157TIP3 OH222489 4.432 5.796 8.508 -0.4958 0.0542 -0.2703 + 157TIP3 H122490 4.502 5.830 8.452 0.3254 0.5841 1.0362 + 157TIP3 H222491 4.478 5.758 8.582 -1.5834 -0.2311 0.2631 + 158TIP3 OH222492 4.437 4.549 6.751 -0.6376 1.1641 -0.2762 + 158TIP3 H122493 4.360 4.509 6.790 -0.2881 0.5229 -0.2267 + 158TIP3 H222494 4.422 4.643 6.758 -1.6866 1.0410 -0.8242 + 159TIP3 OH222495 5.708 0.499 9.063 -0.0850 0.0680 0.1092 + 159TIP3 H122496 5.719 0.415 9.020 -0.5742 0.9010 -1.7624 + 159TIP3 H222497 5.672 0.556 8.995 -1.8448 1.2302 1.9142 + 160TIP3 OH222498 4.776 6.999 9.931 0.0488 -0.1976 -0.2821 + 160TIP3 H122499 4.755 7.066 9.996 -0.8044 -0.9270 0.2359 + 160TIP3 H222500 4.780 6.918 9.981 -0.7842 -0.8022 -1.1535 + 161TIP3 OH222501 6.497 4.736 2.043 0.1586 0.1330 -0.2199 + 161TIP3 H122502 6.578 4.735 1.992 -0.6167 1.0815 -1.5198 + 161TIP3 H222503 6.523 4.768 2.129 1.1438 0.5312 -0.6505 + 162TIP3 OH222504 6.337 1.845 6.348 -0.0813 -0.4597 0.0165 + 162TIP3 H122505 6.297 1.793 6.278 0.4034 0.7623 -1.1912 + 162TIP3 H222506 6.287 1.926 6.350 0.6969 0.0224 0.2607 + 163TIP3 OH222507 6.852 7.415 7.387 0.2009 0.3567 0.0893 + 163TIP3 H122508 6.879 7.342 7.332 0.6877 0.6116 -0.0170 + 163TIP3 H222509 6.924 7.478 7.380 -0.6694 1.2980 -0.6682 + 164TIP3 OH222510 3.846 0.261 1.228 0.0912 -0.0697 0.1797 + 164TIP3 H122511 3.817 0.254 1.138 1.1981 1.6368 -0.3644 + 164TIP3 H222512 3.941 0.270 1.222 0.1870 0.0213 1.5052 + 165TIP3 OH222513 5.399 5.919 0.222 0.2346 -0.2760 0.7153 + 165TIP3 H122514 5.457 5.867 0.166 0.9724 1.1956 0.0644 + 165TIP3 H222515 5.444 5.921 0.307 -0.4271 -1.7211 1.1406 + 166TIP3 OH222516 2.234 7.210 9.087 -0.0969 0.4597 0.0581 + 166TIP3 H122517 2.311 7.193 9.140 1.2940 2.4783 -1.1513 + 166TIP3 H222518 2.255 7.172 9.001 -0.0360 1.7416 -0.5223 + 167TIP3 OH222519 6.144 0.783 1.313 -0.2510 0.6076 0.2219 + 167TIP3 H122520 6.049 0.775 1.322 -0.1758 0.4217 0.8586 + 167TIP3 H222521 6.163 0.738 1.231 -0.6795 0.4171 0.2210 + 168TIP3 OH222522 7.477 1.063 9.740 0.1255 0.0583 -0.5769 + 168TIP3 H122523 7.547 1.076 9.803 1.3826 0.7658 -2.0623 + 168TIP3 H222524 7.511 0.996 9.680 -0.2654 0.7158 -1.5632 + 169TIP3 OH222525 1.294 2.009 7.355 -0.4018 -0.0286 0.4791 + 169TIP3 H122526 1.377 2.046 7.327 -0.5076 0.9803 1.4356 + 169TIP3 H222527 1.244 1.998 7.274 0.8717 -1.2498 -0.1864 + 170TIP3 OH222528 1.911 5.388 2.680 -0.4910 -0.6530 -0.2255 + 170TIP3 H122529 1.824 5.396 2.720 -0.6664 0.4877 -0.8007 + 170TIP3 H222530 1.962 5.338 2.744 -1.1673 -0.1076 0.7632 + 171TIP3 OH222531 3.907 6.074 7.876 0.2385 0.0640 0.0492 + 171TIP3 H122532 3.894 6.031 7.792 1.6230 1.6695 -1.0472 + 171TIP3 H222533 3.870 6.013 7.940 -1.4983 -0.8804 -1.7475 + 172TIP3 OH222534 2.870 6.616 1.670 0.3586 -0.2010 -0.1521 + 172TIP3 H122535 2.842 6.525 1.660 2.6355 -1.1241 1.2536 + 172TIP3 H222536 2.855 6.655 1.584 -0.3366 -1.9796 -0.8853 + 173TIP3 OH222537 3.673 4.421 0.464 -0.4488 0.7110 0.1362 + 173TIP3 H122538 3.747 4.477 0.487 -0.9973 1.5400 -0.0717 + 173TIP3 H222539 3.686 4.401 0.371 0.3835 -0.5124 0.4905 + 174TIP3 OH222540 3.516 6.211 0.590 -0.5507 0.5969 0.2171 + 174TIP3 H122541 3.477 6.198 0.676 2.1840 1.5662 1.7464 + 174TIP3 H222542 3.530 6.305 0.583 0.5166 0.4053 -0.6696 + 175TIP3 OH222543 6.567 7.582 0.054 -0.8986 -0.7907 0.2373 + 175TIP3 H122544 6.628 7.510 0.037 -1.9110 -1.0911 -2.7754 + 175TIP3 H222545 6.589 7.612 0.142 2.0921 -2.3058 0.1392 + 176TIP3 OH222546 5.445 5.258 2.632 -0.1341 0.1615 0.2725 + 176TIP3 H122547 5.384 5.233 2.702 0.2210 0.5806 0.7342 + 176TIP3 H222548 5.516 5.304 2.677 0.0658 0.4919 -0.3707 + 177TIP3 OH222549 0.254 1.204 0.658 0.3656 -0.1366 0.1244 + 177TIP3 H122550 0.262 1.292 0.697 -0.1722 1.2415 -2.6246 + 177TIP3 H222551 0.343 1.168 0.662 1.2301 1.6844 -1.0492 + 178TIP3 OH222552 0.831 0.012 2.639 0.9421 -0.3124 -0.4579 + 178TIP3 H122553 0.805 0.085 2.696 1.1917 -0.0466 -0.6785 + 178TIP3 H222554 0.773 0.020 2.563 1.6472 0.2815 -0.9501 + 179TIP3 OH222555 1.776 7.292 2.633 -0.4027 -0.2421 0.2093 + 179TIP3 H122556 1.854 7.346 2.619 -1.2009 0.7642 -0.4717 + 179TIP3 H222557 1.796 7.241 2.711 0.2343 1.3333 1.1192 + 180TIP3 OH222558 5.143 6.453 8.793 0.1973 0.0815 0.3139 + 180TIP3 H122559 5.238 6.448 8.789 0.4836 3.9300 -1.6167 + 180TIP3 H222560 5.113 6.430 8.705 -0.8260 -1.7206 1.0570 + 181TIP3 OH222561 2.721 0.361 7.402 1.2791 -0.0215 0.0503 + 181TIP3 H122562 2.810 0.328 7.389 1.3152 0.2125 -0.3278 + 181TIP3 H222563 2.703 0.411 7.322 0.3064 -1.1774 -0.4814 + 182TIP3 OH222564 4.012 0.982 0.192 0.3425 -0.1880 0.2375 + 182TIP3 H122565 3.954 0.920 0.149 -0.2968 -0.0746 0.9066 + 182TIP3 H222566 4.066 0.929 0.250 0.5615 -0.2399 -0.0144 + 183TIP3 OH222567 2.959 1.222 9.052 -0.5094 0.2832 -0.0719 + 183TIP3 H122568 2.938 1.288 8.986 -1.3453 0.3348 0.2309 + 183TIP3 H222569 2.897 1.151 9.035 0.8632 -0.7701 -0.8728 + 184TIP3 OH222570 3.136 1.446 9.654 0.2162 -0.1898 -0.6352 + 184TIP3 H122571 3.212 1.504 9.652 0.9222 -1.0592 0.1130 + 184TIP3 H222572 3.139 1.399 9.570 0.7141 -0.4697 -0.4641 + 185TIP3 OH222573 5.715 1.021 3.138 0.4512 0.3089 0.1451 + 185TIP3 H122574 5.742 1.107 3.105 0.0464 0.5328 0.3870 + 185TIP3 H222575 5.647 1.040 3.202 0.8890 -0.1511 0.7605 + 186TIP3 OH222576 4.913 4.443 0.672 -0.0524 0.2003 0.0975 + 186TIP3 H122577 4.972 4.492 0.615 -1.4600 2.3132 0.3528 + 186TIP3 H222578 4.910 4.355 0.634 0.8001 0.9276 -1.7455 + 187TIP3 OH222579 5.187 1.632 2.643 -0.0711 0.0489 -0.2614 + 187TIP3 H122580 5.188 1.618 2.548 0.3423 0.0965 -0.2666 + 187TIP3 H222581 5.234 1.714 2.656 0.7701 -0.4635 0.0586 + 188TIP3 OH222582 6.748 4.978 1.083 -0.1052 0.5430 -0.0692 + 188TIP3 H122583 6.772 5.025 1.162 3.1854 0.1319 -0.6857 + 188TIP3 H222584 6.778 5.035 1.011 -1.1355 -0.0311 -0.9998 + 189TIP3 OH222585 1.468 7.025 2.040 -0.1773 -0.4364 -0.3109 + 189TIP3 H122586 1.383 6.989 2.067 -1.0795 2.2470 0.7395 + 189TIP3 H222587 1.528 6.951 2.046 -2.0731 -2.0034 0.6594 + 190TIP3 OH222588 4.596 5.140 1.210 0.1054 0.2747 -0.9721 + 190TIP3 H122589 4.597 5.045 1.215 -1.3617 0.2878 0.0142 + 190TIP3 H222590 4.512 5.161 1.167 -0.4975 1.1535 0.5590 + 191TIP3 OH222591 5.795 3.074 1.352 0.4448 0.5393 0.3002 + 191TIP3 H122592 5.703 3.097 1.340 0.9252 1.3084 -2.4918 + 191TIP3 H222593 5.815 3.103 1.441 -1.5816 1.8112 0.4075 + 192TIP3 OH222594 4.010 5.745 8.647 -0.0417 -0.0754 -0.3159 + 192TIP3 H122595 3.982 5.662 8.687 0.8741 -0.1173 0.2600 + 192TIP3 H222596 4.054 5.791 8.718 -0.8544 1.0759 -0.5319 + 193TIP3 OH222597 4.367 5.983 1.836 0.2246 0.3173 0.1485 + 193TIP3 H122598 4.457 5.952 1.848 0.1154 -0.4022 -0.7691 + 193TIP3 H222599 4.354 6.046 1.907 0.9789 -0.6250 1.1652 + 194TIP3 OH222600 5.559 3.555 7.569 0.2995 0.1125 -0.1558 + 194TIP3 H122601 5.552 3.503 7.650 -1.7555 0.7540 0.1266 + 194TIP3 H222602 5.524 3.498 7.501 0.9660 0.0014 -0.4171 + 195TIP3 OH222603 0.038 2.086 8.124 0.2946 -0.1235 0.3848 + 195TIP3 H122604 0.085 2.127 8.196 0.1656 2.0244 -0.6696 + 195TIP3 H222605 0.106 2.065 8.060 0.4278 -2.1601 1.1140 + 196TIP3 OH222606 6.455 2.503 9.340 -0.3076 -0.8654 -0.0412 + 196TIP3 H122607 6.533 2.535 9.386 0.9187 -1.9535 -1.2581 + 196TIP3 H222608 6.446 2.561 9.264 -1.4392 0.0061 0.7265 + 197TIP3 OH222609 5.039 6.866 7.586 0.1617 -0.1858 -0.5501 + 197TIP3 H122610 5.105 6.935 7.593 0.7699 -0.8717 1.3907 + 197TIP3 H222611 5.086 6.791 7.551 0.2919 -0.4882 0.2389 + 198TIP3 OH222612 6.637 1.673 8.587 0.2598 0.4642 0.0224 + 198TIP3 H122613 6.605 1.760 8.611 0.1902 0.1865 0.9836 + 198TIP3 H222614 6.676 1.639 8.668 -0.6116 -0.8045 -0.0609 + 199TIP3 OH222615 7.168 0.964 1.331 -0.2808 -0.3180 0.3426 + 199TIP3 H122616 7.140 0.934 1.244 2.0038 0.8938 -0.9209 + 199TIP3 H222617 7.108 1.037 1.351 -0.1872 0.0781 -0.7266 + 200TIP3 OH222618 0.930 7.401 0.034 0.6138 -0.0213 -0.0725 + 200TIP3 H122619 0.916 7.448 0.116 0.0745 -1.4860 0.7116 + 200TIP3 H222620 1.021 7.374 0.037 0.4589 -0.5250 0.3109 + 201TIP3 OH222621 6.883 6.011 6.814 -0.1054 0.0701 0.7714 + 201TIP3 H122622 6.791 6.010 6.839 -0.2235 -1.5384 0.4057 + 201TIP3 H222623 6.888 5.953 6.738 1.0845 0.7726 0.2755 + 202TIP3 OH222624 1.997 0.916 9.340 0.3692 0.1546 -0.0824 + 202TIP3 H122625 2.083 0.883 9.313 -0.2129 -1.3583 -0.1607 + 202TIP3 H222626 1.934 0.858 9.296 -0.7239 1.7725 -0.7349 + 203TIP3 OH222627 2.220 4.697 1.368 0.2880 -0.7793 0.2863 + 203TIP3 H122628 2.281 4.701 1.442 1.7572 0.8300 -0.9338 + 203TIP3 H222629 2.137 4.730 1.404 1.1061 0.4445 1.1298 + 204TIP3 OH222630 2.542 3.550 0.967 -0.4513 0.1296 -0.5097 + 204TIP3 H122631 2.498 3.632 0.946 0.7319 1.0247 0.3312 + 204TIP3 H222632 2.549 3.505 0.883 -1.1600 0.8633 -0.9835 + 205TIP3 OH222633 1.895 1.361 2.802 0.5835 -0.1081 -0.1496 + 205TIP3 H122634 1.989 1.374 2.817 0.7274 -0.1085 -1.0203 + 205TIP3 H222635 1.888 1.272 2.769 0.5152 0.5427 -1.9815 + 206TIP3 OH222636 6.747 6.398 8.071 0.2399 0.0274 -0.4523 + 206TIP3 H122637 6.794 6.319 8.044 1.0946 0.0362 0.8953 + 206TIP3 H222638 6.807 6.469 8.047 0.2953 0.1343 0.0005 + 207TIP3 OH222639 1.368 7.550 7.522 -0.4228 0.5481 0.0142 + 207TIP3 H122640 1.336 7.481 7.581 1.5514 -0.3942 0.0416 + 207TIP3 H222641 1.353 7.631 7.570 -1.2902 0.0184 0.6682 + 208TIP3 OH222642 1.426 3.680 2.463 -0.6433 -0.1651 -0.3639 + 208TIP3 H122643 1.356 3.723 2.513 -0.4264 -3.0401 2.6980 + 208TIP3 H222644 1.497 3.744 2.462 -2.0307 1.4410 -0.3982 + 209TIP3 OH222645 1.919 5.780 9.991 0.1630 0.2709 -0.4020 + 209TIP3 H122646 1.972 5.724 9.933 0.8940 -0.7768 1.1823 + 209TIP3 H222647 1.931 5.741 10.078 -1.9983 0.9567 0.2553 + 210TIP3 OH222648 4.578 7.443 7.395 0.5565 -0.1954 0.0071 + 210TIP3 H122649 4.598 7.437 7.302 -1.1256 2.1376 -0.6070 + 210TIP3 H222650 4.663 7.451 7.438 1.3346 -0.9219 -1.3473 + 211TIP3 OH222651 1.183 4.500 8.455 -0.0536 -0.0186 -0.3277 + 211TIP3 H122652 1.153 4.456 8.375 -0.6829 -3.1225 1.4211 + 211TIP3 H222653 1.120 4.570 8.469 -1.3468 -0.9262 -1.3458 + 212TIP3 OH222654 0.890 4.240 1.774 0.2644 0.5697 0.0332 + 212TIP3 H122655 0.897 4.171 1.708 -0.6963 2.6598 -2.4081 + 212TIP3 H222656 0.916 4.197 1.856 -2.2253 -3.2348 -0.9064 + 213TIP3 OH222657 0.739 4.023 0.778 0.7623 -0.7051 -0.2501 + 213TIP3 H122658 0.761 4.057 0.864 -0.2819 -0.5350 -0.0402 + 213TIP3 H222659 0.694 3.940 0.795 -1.3068 0.3084 -0.4979 + 214TIP3 OH222660 5.481 6.612 7.392 -0.5688 0.4818 -0.3937 + 214TIP3 H122661 5.486 6.524 7.356 0.7459 -0.5922 2.1016 + 214TIP3 H222662 5.572 6.634 7.414 -1.0295 1.9023 0.2381 + 215TIP3 OH222663 7.287 1.982 9.685 -0.4599 0.3018 0.4004 + 215TIP3 H122664 7.196 1.979 9.656 -1.3306 -1.0195 3.0290 + 215TIP3 H222665 7.286 2.037 9.763 1.0284 0.3483 0.4123 + 216TIP3 OH222666 2.308 3.713 0.185 -0.1061 0.6540 -0.0416 + 216TIP3 H122667 2.333 3.709 0.277 -0.1673 0.9105 -0.0132 + 216TIP3 H222668 2.391 3.719 0.137 -0.0691 0.3824 -0.0109 + 217TIP3 OH222669 0.813 3.024 6.852 -0.0724 -0.0441 -0.2164 + 217TIP3 H122670 0.896 3.070 6.865 -1.1259 2.2003 -0.9536 + 217TIP3 H222671 0.833 2.932 6.870 2.0125 0.7401 2.0024 + 218TIP3 OH222672 4.931 3.873 8.336 0.3570 0.2608 -0.0931 + 218TIP3 H122673 5.018 3.834 8.331 0.5580 0.7960 -1.1027 + 218TIP3 H222674 4.941 3.945 8.398 0.0567 -1.0386 1.5437 + 219TIP3 OH222675 2.575 6.742 2.987 0.0725 -0.3139 0.2935 + 219TIP3 H122676 2.489 6.762 3.022 0.5845 1.7343 0.5023 + 219TIP3 H222677 2.563 6.662 2.936 -1.5920 -0.9321 1.5841 + 220TIP3 OH222678 3.741 4.685 8.406 -0.3876 0.5817 -0.0184 + 220TIP3 H122679 3.651 4.654 8.394 0.1868 -0.8232 -1.0780 + 220TIP3 H222680 3.756 4.744 8.332 -0.0911 -0.0792 -0.4949 + 221TIP3 OH222681 1.492 0.494 9.595 -0.1017 -0.2180 0.4804 + 221TIP3 H122682 1.506 0.464 9.685 -0.2640 -0.0171 0.5741 + 221TIP3 H222683 1.437 0.427 9.555 0.5944 -0.6898 0.3024 + 222TIP3 OH222684 4.382 1.793 2.272 0.0239 0.1893 -0.0400 + 222TIP3 H122685 4.387 1.708 2.316 -0.5200 0.1507 -0.0519 + 222TIP3 H222686 4.467 1.834 2.291 -0.0557 0.0200 0.7372 + 223TIP3 OH222687 1.428 2.480 2.216 -0.1088 0.3494 0.2018 + 223TIP3 H122688 1.502 2.424 2.195 -0.1014 0.2256 0.5422 + 223TIP3 H222689 1.463 2.569 2.215 -0.7492 0.7030 -3.3255 + 224TIP3 OH222690 3.816 2.664 8.518 -0.3877 0.1108 0.3801 + 224TIP3 H122691 3.720 2.658 8.513 -0.8185 3.2090 2.4061 + 224TIP3 H222692 3.840 2.594 8.579 -1.3519 -0.5501 0.0393 + 225TIP3 OH222693 1.755 0.318 1.853 -0.2343 0.0340 -0.2192 + 225TIP3 H122694 1.707 0.371 1.917 0.3264 -1.1906 1.2714 + 225TIP3 H222695 1.699 0.241 1.839 1.0634 -1.2312 1.2529 + 226TIP3 OH222696 3.636 4.735 2.190 -0.5476 0.2261 -1.0168 + 226TIP3 H122697 3.711 4.677 2.176 0.2690 1.1939 -0.8038 + 226TIP3 H222698 3.594 4.700 2.269 -0.1056 -0.1125 -0.9246 + 227TIP3 OH222699 6.762 0.488 9.950 0.4316 0.2842 0.4607 + 227TIP3 H122700 6.698 0.478 9.880 0.5897 0.3445 0.3079 + 227TIP3 H222701 6.829 0.422 9.932 0.0640 -0.2425 1.0038 + 228TIP3 OH222702 1.414 3.970 9.552 0.6372 -0.0414 0.6327 + 228TIP3 H122703 1.468 4.012 9.485 -0.0772 2.1402 1.3072 + 228TIP3 H222704 1.477 3.933 9.614 1.3705 0.8599 0.4597 + 229TIP3 OH222705 6.796 2.561 1.645 -0.0621 -0.3359 0.3117 + 229TIP3 H122706 6.848 2.641 1.656 -1.6322 1.0274 -1.5542 + 229TIP3 H222707 6.723 2.571 1.705 0.7459 -1.3407 1.5078 + 230TIP3 OH222708 7.334 5.262 2.085 -0.1301 -0.0906 0.8029 + 230TIP3 H122709 7.416 5.304 2.111 0.1677 -0.4829 0.5038 + 230TIP3 H222710 7.276 5.335 2.063 0.0204 0.2024 1.3414 + 231TIP3 OH222711 0.583 1.883 9.901 0.5234 -0.0306 -0.6128 + 231TIP3 H122712 0.566 1.834 9.820 1.6530 0.3505 -1.0901 + 231TIP3 H222713 0.674 1.910 9.895 0.4536 0.5346 0.5169 + 232TIP3 OH222714 4.592 6.785 3.108 0.4442 0.3220 0.3457 + 232TIP3 H122715 4.499 6.805 3.095 1.0227 1.6690 -2.7338 + 232TIP3 H222716 4.593 6.710 3.167 -2.5885 0.2995 0.5067 + 233TIP3 OH222717 2.966 5.425 6.925 0.0980 -0.2121 -0.1211 + 233TIP3 H122718 2.872 5.435 6.942 0.3578 0.4872 1.0312 + 233TIP3 H222719 2.975 5.335 6.895 -0.8389 -0.5523 0.5681 + 234TIP3 OH222720 6.500 0.440 9.274 0.1788 0.4936 0.0898 + 234TIP3 H122721 6.550 0.490 9.209 -1.4428 0.8629 -0.9287 + 234TIP3 H222722 6.465 0.507 9.334 -1.1936 0.5341 -0.7147 + 235TIP3 OH222723 2.592 6.757 1.504 -0.4003 -0.0428 -0.3525 + 235TIP3 H122724 2.626 6.785 1.589 -0.0088 1.2942 -0.9304 + 235TIP3 H222725 2.639 6.811 1.440 0.9554 -2.5159 -1.6187 + 236TIP3 OH222726 0.885 4.142 1.004 -0.3351 0.0278 0.1390 + 236TIP3 H122727 0.968 4.137 0.956 0.3514 -1.5807 1.3971 + 236TIP3 H222728 0.909 4.126 1.095 -1.9781 -0.0140 0.5934 + 237TIP3 OH222729 6.485 0.800 0.278 0.3112 -0.4682 -0.3202 + 237TIP3 H122730 6.499 0.718 0.231 0.6190 -1.2378 1.0458 + 237TIP3 H222731 6.523 0.784 0.364 -2.5092 -0.0963 1.1341 + 238TIP3 OH222732 7.061 3.497 9.729 -0.2880 0.0172 -0.0413 + 238TIP3 H122733 7.151 3.476 9.702 -0.6656 0.0303 -1.3314 + 238TIP3 H222734 7.049 3.588 9.706 0.0218 0.6465 2.0209 + 239TIP3 OH222735 6.959 6.199 7.959 0.6121 -0.2911 0.0430 + 239TIP3 H122736 6.976 6.235 8.046 -1.6129 -0.1294 0.4618 + 239TIP3 H222737 6.968 6.274 7.900 -2.4121 0.7660 0.7318 + 240TIP3 OH222738 4.532 0.204 7.342 0.9974 -0.2854 -0.1193 + 240TIP3 H122739 4.612 0.221 7.391 -0.3044 1.4840 1.5507 + 240TIP3 H222740 4.546 0.245 7.257 1.1352 1.8485 0.8825 + 241TIP3 OH222741 2.248 5.323 0.616 -0.1917 -0.1578 0.6341 + 241TIP3 H122742 2.275 5.384 0.685 1.7823 -0.0071 -0.2037 + 241TIP3 H222743 2.313 5.253 0.619 0.1795 0.0449 -1.2974 + 242TIP3 OH222744 4.047 4.209 7.225 0.3505 -0.2463 0.2989 + 242TIP3 H122745 4.042 4.117 7.198 1.1836 -0.7350 1.6808 + 242TIP3 H222746 4.133 4.238 7.196 -0.1227 0.2687 -0.6043 + 243TIP3 OH222747 5.400 3.175 0.317 -0.0840 -0.5112 -0.1031 + 243TIP3 H122748 5.468 3.219 0.266 1.2936 1.0226 2.8188 + 243TIP3 H222749 5.330 3.240 0.326 -1.0999 -1.3675 -1.3449 + 244TIP3 OH222750 1.513 6.998 2.893 -0.0543 -0.4232 -0.0285 + 244TIP3 H122751 1.447 7.005 2.824 -0.0196 -2.4426 -0.3220 + 244TIP3 H222752 1.483 7.059 2.961 -1.0444 0.2810 -1.0582 + 245TIP3 OH222753 3.502 1.609 1.245 -0.2995 0.7336 0.2238 + 245TIP3 H122754 3.443 1.632 1.173 -1.1385 1.1428 1.0272 + 245TIP3 H222755 3.461 1.534 1.287 1.4900 -1.2130 -1.2506 + 246TIP3 OH222756 6.751 4.098 0.896 0.1684 -0.0681 0.1865 + 246TIP3 H122757 6.713 4.087 0.809 0.1465 0.3586 0.1383 + 246TIP3 H222758 6.698 4.166 0.937 1.4755 1.2814 -0.2561 + 247TIP3 OH222759 0.319 2.435 6.805 0.1427 -0.4044 0.4661 + 247TIP3 H122760 0.308 2.508 6.745 -0.0829 1.2257 2.3645 + 247TIP3 H222761 0.389 2.382 6.766 0.7323 1.1462 -0.6870 + 248TIP3 OH222762 1.557 1.467 8.901 0.5314 -0.6019 -0.7153 + 248TIP3 H122763 1.594 1.379 8.907 0.8721 -0.4469 -0.5459 + 248TIP3 H222764 1.463 1.452 8.888 0.3107 -0.9949 0.9859 + 249TIP3 OH222765 0.180 4.441 3.195 0.3258 0.2715 -0.2691 + 249TIP3 H122766 0.189 4.509 3.262 -0.7174 -0.0392 0.2056 + 249TIP3 H222767 0.267 4.435 3.155 1.1869 -0.1059 1.5845 + 250TIP3 OH222768 3.946 5.659 7.912 0.0342 -0.0153 0.1777 + 250TIP3 H122769 3.856 5.691 7.909 -0.4048 -1.2773 -0.4728 + 250TIP3 H222770 3.940 5.566 7.891 1.6615 0.2017 -1.5347 + 251TIP3 OH222771 0.158 4.966 9.544 0.4146 -0.2245 0.2287 + 251TIP3 H122772 0.085 5.015 9.507 0.6462 0.1626 0.2746 + 251TIP3 H222773 0.117 4.891 9.588 -0.0030 0.2908 0.7395 + 252TIP3 OH222774 4.965 7.297 2.219 0.0563 0.3939 0.0738 + 252TIP3 H122775 4.905 7.223 2.227 -0.1118 0.5612 0.3826 + 252TIP3 H222776 4.917 7.371 2.257 0.8487 0.3257 1.2545 + 253TIP3 OH222777 2.696 6.745 0.952 -0.1582 -0.1709 -0.2459 + 253TIP3 H122778 2.714 6.656 0.921 -0.9303 -0.8778 1.2153 + 253TIP3 H222779 2.729 6.746 1.042 0.4441 1.2532 -0.4602 + 254TIP3 OH222780 4.541 3.781 9.131 -0.1574 -0.3129 -0.7530 + 254TIP3 H122781 4.579 3.746 9.212 -1.1496 -1.1565 -0.6335 + 254TIP3 H222782 4.612 3.772 9.066 0.8009 0.7955 0.1003 + 255TIP3 OH222783 2.318 6.214 0.600 0.2794 -0.4100 -0.2984 + 255TIP3 H122784 2.378 6.213 0.675 0.9880 -0.5397 -0.8540 + 255TIP3 H222785 2.326 6.303 0.564 0.3745 -0.5197 -0.5532 + 256TIP3 OH222786 2.201 7.286 7.815 -0.3436 -0.2071 -0.0515 + 256TIP3 H122787 2.293 7.291 7.790 -0.3756 -0.2297 -0.1766 + 256TIP3 H222788 2.171 7.376 7.814 -0.4469 -0.2427 -0.4910 + 257TIP3 OH222789 1.435 7.419 1.885 0.2767 0.5978 -0.0317 + 257TIP3 H122790 1.512 7.413 1.942 0.4847 0.6419 -0.3089 + 257TIP3 H222791 1.361 7.400 1.943 0.3898 1.7427 0.5167 + 258TIP3 OH222792 0.734 3.271 8.228 0.7607 -0.3391 -0.2291 + 258TIP3 H122793 0.710 3.298 8.139 -2.0752 -0.6797 0.3189 + 258TIP3 H222794 0.668 3.205 8.251 1.4534 -0.3003 2.0982 + 259TIP3 OH222795 4.828 7.528 7.480 -0.0559 0.3426 0.0393 + 259TIP3 H122796 4.916 7.492 7.483 -0.6832 -1.1646 1.1701 + 259TIP3 H222797 4.841 7.623 7.474 1.6185 0.1083 -0.4069 + 260TIP3 OH222798 0.491 1.793 8.000 0.4491 -0.1652 0.2996 + 260TIP3 H122799 0.422 1.856 8.017 -0.6399 -1.3935 0.6484 + 260TIP3 H222800 0.459 1.740 7.927 0.0919 -1.9674 1.6742 + 261TIP3 OH222801 4.975 0.909 2.419 -0.3856 0.5228 -0.3223 + 261TIP3 H122802 4.998 0.844 2.353 -0.6995 1.1985 -1.1085 + 261TIP3 H222803 4.939 0.858 2.492 -1.4815 -0.1280 -1.2909 + 262TIP3 OH222804 0.718 1.609 1.451 -0.0087 0.3984 0.1150 + 262TIP3 H122805 0.649 1.584 1.512 0.3627 -1.0175 -0.0150 + 262TIP3 H222806 0.676 1.671 1.391 -1.3963 -1.0342 -0.4502 + 263TIP3 OH222807 2.780 0.381 9.403 -0.2545 0.0956 -0.2237 + 263TIP3 H122808 2.873 0.370 9.423 -0.2469 -2.5769 -1.2921 + 263TIP3 H222809 2.776 0.382 9.307 -1.4284 -1.6179 -0.2384 + 264TIP3 OH222810 4.323 5.200 7.277 0.3736 0.2398 -0.4851 + 264TIP3 H122811 4.378 5.275 7.296 -1.6186 1.3584 1.3056 + 264TIP3 H222812 4.244 5.213 7.330 -1.6153 -1.2839 -2.8086 + 265TIP3 OH222813 5.150 2.689 2.509 0.2978 0.3688 -0.1325 + 265TIP3 H122814 5.156 2.608 2.560 1.2842 -0.2923 -1.2384 + 265TIP3 H222815 5.211 2.676 2.436 -2.0058 0.7280 -2.2585 + 266TIP3 OH222816 4.410 3.898 3.236 -0.2632 0.3507 -0.2175 + 266TIP3 H122817 4.370 3.865 3.316 -0.5986 -0.9163 -0.8818 + 266TIP3 H222818 4.422 3.820 3.181 2.1585 0.8410 -0.4611 + 267TIP3 OH222819 0.188 2.413 0.783 0.1114 0.1047 -0.9137 + 267TIP3 H122820 0.283 2.408 0.771 0.1373 0.4493 -0.8516 + 267TIP3 H222821 0.165 2.328 0.822 0.5383 0.4173 0.0462 + 268TIP3 OH222822 2.509 2.640 8.856 -0.6273 0.2550 -0.7696 + 268TIP3 H122823 2.528 2.722 8.902 1.1317 0.8421 -2.4187 + 268TIP3 H222824 2.462 2.668 8.777 0.6908 -0.2003 -1.7450 + 269TIP3 OH222825 5.966 3.331 8.624 0.0646 0.4271 -0.3275 + 269TIP3 H122826 6.054 3.364 8.602 -0.5154 1.2750 -1.4992 + 269TIP3 H222827 5.959 3.249 8.574 0.0527 0.5540 -0.5366 + 270TIP3 OH222828 1.692 1.459 6.965 -0.0959 0.0224 0.5836 + 270TIP3 H122829 1.769 1.474 6.911 1.3754 -1.3355 2.1651 + 270TIP3 H222830 1.704 1.518 7.040 -1.9606 1.6935 -0.3652 + 271TIP3 OH222831 7.104 7.180 9.027 0.0806 -0.2346 -0.0006 + 271TIP3 H122832 7.041 7.144 8.964 -0.7042 -0.1220 0.7003 + 271TIP3 H222833 7.060 7.172 9.111 1.4334 -1.1408 0.6612 + 272TIP3 OH222834 7.196 0.953 7.311 0.2709 -0.9048 -0.5568 + 272TIP3 H122835 7.202 1.038 7.269 0.2594 -1.2375 -1.2404 + 272TIP3 H222836 7.144 0.899 7.251 0.4557 -1.4543 -0.2383 + 273TIP3 OH222837 2.097 3.634 0.715 -0.3008 -0.4936 0.2947 + 273TIP3 H122838 2.017 3.587 0.739 1.2492 -3.4184 0.1955 + 273TIP3 H222839 2.144 3.644 0.798 -1.6560 3.3511 0.7774 + 274TIP3 OH222840 1.596 0.625 1.733 0.6916 -0.6507 -0.1192 + 274TIP3 H122841 1.590 0.577 1.815 0.1684 1.9627 1.4723 + 274TIP3 H222842 1.508 0.661 1.719 1.2952 0.7132 -0.6407 + 275TIP3 OH222843 3.656 0.999 9.596 -0.2740 0.2470 0.4422 + 275TIP3 H122844 3.729 1.040 9.549 1.7889 -0.1295 3.0114 + 275TIP3 H222845 3.686 0.997 9.688 -2.7540 -1.6859 1.3177 + 276TIP3 OH222846 3.265 1.945 0.528 0.3621 0.5737 0.4636 + 276TIP3 H122847 3.242 1.877 0.591 -0.5891 0.4892 0.0370 + 276TIP3 H222848 3.349 1.979 0.560 1.0283 -1.0178 0.4926 + 277TIP3 OH222849 0.115 3.168 9.787 -0.3256 -0.1841 -0.1035 + 277TIP3 H122850 0.150 3.183 9.875 -0.0602 -2.2837 0.2039 + 277TIP3 H222851 0.159 3.088 9.757 0.3919 1.0313 -2.6027 + 278TIP3 OH222852 0.589 3.439 7.105 0.1171 -0.3797 -0.5638 + 278TIP3 H122853 0.591 3.344 7.089 -0.8995 -0.2449 -1.5429 + 278TIP3 H222854 0.677 3.458 7.140 0.4336 -1.6284 -0.6115 + 279TIP3 OH222855 3.407 4.934 8.406 -0.6173 -0.1073 -0.1830 + 279TIP3 H122856 3.438 4.921 8.496 -1.3764 0.4897 0.1722 + 279TIP3 H222857 3.419 5.028 8.390 -2.0481 0.1067 -0.0988 + 280TIP3 OH222858 4.987 4.356 2.665 -0.3415 0.3823 -0.6842 + 280TIP3 H122859 4.959 4.281 2.718 0.9723 -0.3807 -1.0030 + 280TIP3 H222860 4.916 4.371 2.604 -1.8156 1.1601 1.1235 + 281TIP3 OH222861 2.074 0.222 7.798 -0.0945 -0.4994 -0.4442 + 281TIP3 H122862 1.993 0.195 7.841 -0.9095 -0.4163 -1.9014 + 281TIP3 H222863 2.048 0.286 7.733 1.0936 -0.6939 -1.1556 + 282TIP3 OH222864 6.058 0.174 0.224 0.1900 -0.1248 0.1155 + 282TIP3 H122865 6.018 0.166 0.138 0.1489 0.4915 0.0734 + 282TIP3 H222866 6.126 0.241 0.214 -0.0881 0.2485 0.6537 + 283TIP3 OH222867 6.471 0.053 8.429 0.0534 0.4858 -0.1619 + 283TIP3 H122868 6.497 0.111 8.358 -3.0319 2.7217 0.3239 + 283TIP3 H222869 6.414 -0.012 8.387 -0.1016 0.5345 -0.0258 + 284TIP3 OH222870 2.015 1.037 1.017 -0.2969 0.4201 -0.2844 + 284TIP3 H122871 1.969 0.965 0.975 3.0873 -1.1064 -1.7906 + 284TIP3 H222872 1.984 1.116 0.972 0.0792 -0.7559 -2.8002 + 285TIP3 OH222873 0.181 4.569 1.840 -0.0382 -0.4181 0.5135 + 285TIP3 H122874 0.248 4.507 1.870 -1.5533 -2.2099 0.3391 + 285TIP3 H222875 0.106 4.555 1.897 -0.6343 0.8688 0.0959 + 286TIP3 OH222876 3.546 2.117 2.156 0.2400 -0.4546 -0.0042 + 286TIP3 H122877 3.564 2.046 2.094 -1.3517 -0.4265 -0.5371 + 286TIP3 H222878 3.613 2.183 2.136 -0.5792 -0.1927 -2.1455 + 287TIP3 OH222879 0.783 5.667 8.921 0.1032 -0.2754 -0.1485 + 287TIP3 H122880 0.811 5.581 8.890 -0.7787 -0.2642 -1.0426 + 287TIP3 H222881 0.864 5.712 8.945 0.9317 -0.2113 -2.7126 + 288TIP3 OH222882 0.824 5.559 0.568 0.4923 -0.3722 -0.0622 + 288TIP3 H122883 0.769 5.502 0.621 -0.2057 -0.4210 -0.8141 + 288TIP3 H222884 0.914 5.538 0.594 0.1607 0.3162 1.8150 + 289TIP3 OH222885 0.293 0.579 2.399 0.5627 0.3001 0.0478 + 289TIP3 H122886 0.216 0.575 2.341 0.4918 0.6833 0.1161 + 289TIP3 H222887 0.256 0.569 2.487 0.5983 0.4291 0.0768 + 290TIP3 OH222888 6.476 3.218 9.640 0.0107 -0.1601 0.0286 + 290TIP3 H122889 6.488 3.197 9.733 -0.9960 -0.0597 0.1934 + 290TIP3 H222890 6.384 3.200 9.623 -0.1914 1.2841 -0.5653 + 291TIP3 OH222891 6.437 1.239 1.944 0.6808 -0.7663 0.4264 + 291TIP3 H122892 6.361 1.296 1.956 2.1441 1.6355 -0.9386 + 291TIP3 H222893 6.425 1.200 1.858 -0.4388 -2.8665 1.4548 + 292TIP3 OH222894 4.861 3.837 9.035 0.5239 0.1444 -0.7406 + 292TIP3 H122895 4.804 3.865 8.964 1.3548 -1.6283 -2.1900 + 292TIP3 H222896 4.921 3.911 9.048 0.0892 0.6604 -1.5897 + 293TIP3 OH222897 0.502 3.197 2.125 -0.0100 -0.3997 0.2106 + 293TIP3 H122898 0.512 3.107 2.158 1.2675 0.8780 3.8094 + 293TIP3 H222899 0.587 3.219 2.087 0.5278 0.0498 1.6226 + 294TIP3 OH222900 4.123 3.703 0.512 0.0899 -0.0622 -0.4845 + 294TIP3 H122901 4.194 3.757 0.478 -0.3189 1.1120 0.4670 + 294TIP3 H222902 4.045 3.758 0.505 -0.2028 -0.1869 1.2591 + 295TIP3 OH222903 2.455 1.654 9.791 0.7767 -0.3500 -0.6058 + 295TIP3 H122904 2.489 1.648 9.880 -1.3847 1.0042 0.3880 + 295TIP3 H222905 2.389 1.586 9.786 0.1819 0.2290 -0.8098 + 296TIP3 OH222906 4.944 4.875 0.033 0.2086 0.2365 0.4570 + 296TIP3 H122907 4.918 4.792 0.073 0.0669 0.6622 1.2715 + 296TIP3 H222908 4.895 4.941 0.082 0.3398 0.8053 -0.1657 + 297TIP3 OH222909 2.619 3.374 9.838 0.2380 -0.0388 -0.2582 + 297TIP3 H122910 2.691 3.406 9.784 0.4584 -0.6118 -0.3062 + 297TIP3 H222911 2.570 3.315 9.781 0.4949 -0.6790 0.1751 + 298TIP3 OH222912 1.345 2.830 7.804 -0.1419 -0.2778 -0.0997 + 298TIP3 H122913 1.337 2.745 7.848 0.6503 0.1776 0.9751 + 298TIP3 H222914 1.304 2.817 7.718 -0.3475 -1.6393 0.1850 + 299TIP3 OH222915 4.403 2.009 0.363 0.2099 -0.2671 0.2036 + 299TIP3 H122916 4.337 1.939 0.365 -2.3331 1.9199 -0.8518 + 299TIP3 H222917 4.370 2.073 0.426 1.1884 1.0364 -0.5902 + 300TIP3 OH222918 3.031 3.208 2.246 -0.0936 0.3729 -0.5119 + 300TIP3 H122919 3.038 3.136 2.308 2.3246 0.0775 -1.0087 + 300TIP3 H222920 2.970 3.269 2.286 -1.5030 -1.5079 0.3575 + 301TIP3 OH222921 5.377 5.693 7.382 0.2225 0.5037 0.0789 + 301TIP3 H122922 5.460 5.697 7.335 0.5046 -0.4199 0.4775 + 301TIP3 H222923 5.311 5.679 7.314 0.7551 -2.1509 0.0111 + 302TIP3 OH222924 7.439 2.948 8.268 -0.4348 0.3692 0.3020 + 302TIP3 H122925 7.485 2.931 8.185 0.7903 0.7402 0.8812 + 302TIP3 H222926 7.414 3.041 8.262 -0.8982 0.2303 0.0864 + 303TIP3 OH222927 2.361 1.535 0.954 -0.3318 -0.3191 0.6241 + 303TIP3 H122928 2.310 1.456 0.973 0.7653 -0.8043 1.6985 + 303TIP3 H222929 2.450 1.514 0.984 0.1298 1.0932 0.3197 + 304TIP3 OH222930 5.559 0.315 0.209 0.1964 0.4972 0.0133 + 304TIP3 H122931 5.547 0.382 0.276 1.3671 0.5114 0.2384 + 304TIP3 H222932 5.622 0.254 0.248 0.7776 0.4296 -1.0026 + 305TIP3 OH222933 1.649 0.161 8.602 0.2656 -0.2628 -0.3277 + 305TIP3 H122934 1.692 0.078 8.580 0.2368 -0.0546 -1.2308 + 305TIP3 H222935 1.557 0.137 8.615 0.1633 -0.3104 -1.0779 + 306TIP3 OH222936 4.501 3.383 9.522 -0.5450 -0.2086 0.0824 + 306TIP3 H122937 4.566 3.409 9.457 0.6391 0.5632 1.5185 + 306TIP3 H222938 4.553 3.353 9.597 -1.8696 -1.1387 0.6658 + 307TIP3 OH222939 3.300 3.076 8.641 0.3097 0.4096 0.2968 + 307TIP3 H122940 3.237 3.037 8.701 0.8720 -2.3782 -0.7996 + 307TIP3 H222941 3.290 3.027 8.560 3.9653 -0.3357 0.1154 + 308TIP3 OH222942 3.629 2.860 8.245 0.3745 -0.0282 -0.1274 + 308TIP3 H122943 3.623 2.916 8.322 -0.6528 0.2887 -0.4149 + 308TIP3 H222944 3.676 2.782 8.275 2.1220 1.1135 0.1916 + 309TIP3 OH222945 7.107 2.570 1.339 -0.0045 -0.4378 0.0632 + 309TIP3 H122946 7.186 2.572 1.392 -1.1542 -0.7623 1.8817 + 309TIP3 H222947 7.108 2.485 1.297 0.2891 -0.7125 0.6163 + 310TIP3 OH222948 2.172 4.456 7.345 -0.1142 0.5140 0.2217 + 310TIP3 H122949 2.163 4.398 7.269 0.1754 0.7438 0.0089 + 310TIP3 H222950 2.103 4.521 7.333 -0.3114 0.3305 0.3554 + 311TIP3 OH222951 6.253 5.386 8.633 -0.1329 0.5824 -0.0992 + 311TIP3 H122952 6.236 5.297 8.666 0.2297 -0.3190 -2.1280 + 311TIP3 H222953 6.169 5.414 8.597 -0.2341 1.0588 0.4996 + 312TIP3 OH222954 2.542 0.020 7.727 -0.5253 0.1579 0.0579 + 312TIP3 H122955 2.559 0.010 7.820 -0.1085 0.0490 -0.0292 + 312TIP3 H222956 2.446 0.025 7.720 -0.5095 1.8765 0.6629 + 313TIP3 OH222957 5.311 6.149 8.076 0.3235 -0.8157 -0.0981 + 313TIP3 H122958 5.278 6.149 8.166 1.2514 -0.9695 0.2649 + 313TIP3 H222959 5.298 6.059 8.046 -1.0991 -0.4789 -0.5705 + 314TIP3 OH222960 4.825 0.985 8.720 0.5766 -0.0230 0.6726 + 314TIP3 H122961 4.877 0.905 8.720 0.8661 0.1653 0.7532 + 314TIP3 H222962 4.759 0.971 8.788 0.6538 -0.1763 0.7147 + 315TIP3 OH222963 0.735 3.196 1.412 -0.0313 -0.0150 0.2283 + 315TIP3 H122964 0.828 3.202 1.434 0.2959 0.6254 -1.2204 + 315TIP3 H222965 0.714 3.103 1.420 0.7724 -0.1894 0.4023 + 316TIP3 OH222966 2.908 2.738 1.317 -0.1981 0.3776 -0.3383 + 316TIP3 H122967 2.866 2.724 1.402 -0.6302 1.7367 -0.2950 + 316TIP3 H222968 2.836 2.740 1.254 -0.0266 0.7605 -0.5313 + 317TIP3 OH222969 2.326 5.837 9.167 0.0294 -0.0262 0.0313 + 317TIP3 H122970 2.421 5.828 9.166 -0.0142 -1.2595 2.1187 + 317TIP3 H222971 2.297 5.784 9.241 -2.4879 -1.4350 -1.7994 + 318TIP3 OH222972 2.111 5.727 1.861 0.0016 0.2461 -0.0463 + 318TIP3 H122973 2.098 5.731 1.956 -2.7590 2.0918 -0.3739 + 318TIP3 H222974 2.029 5.692 1.827 0.7467 0.1143 -1.8038 + 319TIP3 OH222975 6.055 2.824 9.725 -0.4596 0.3569 -0.6369 + 319TIP3 H122976 6.142 2.840 9.762 -0.2217 -1.1322 -0.5217 + 319TIP3 H222977 6.004 2.901 9.751 0.0457 -0.0331 1.7479 + 320TIP3 OH222978 0.270 2.601 2.753 -0.1935 0.6424 0.5701 + 320TIP3 H122979 0.294 2.685 2.793 0.5978 0.3916 0.6422 + 320TIP3 H222980 0.195 2.572 2.804 -0.8668 1.5972 0.1443 + 321TIP3 OH222981 0.358 1.474 7.245 -1.0609 0.5901 0.1465 + 321TIP3 H122982 0.321 1.393 7.278 -0.0806 -0.7836 -1.8866 + 321TIP3 H222983 0.300 1.500 7.173 -1.9433 2.3206 1.3997 + 322TIP3 OH222984 4.824 4.564 9.566 -0.5314 0.1269 0.1375 + 322TIP3 H122985 4.867 4.491 9.521 -0.5813 0.2563 -0.1165 + 322TIP3 H222986 4.837 4.544 9.659 -1.9058 -1.0260 0.1175 + 323TIP3 OH222987 4.497 3.176 0.935 -0.2728 -0.5116 -0.3144 + 323TIP3 H122988 4.438 3.145 0.866 -0.8387 -1.3748 0.5385 + 323TIP3 H222989 4.458 3.146 1.016 0.4623 0.3723 0.3957 + 324TIP3 OH222990 2.323 1.829 2.624 -0.3127 0.1226 -0.1086 + 324TIP3 H122991 2.376 1.905 2.649 -0.7929 -0.1237 1.7899 + 324TIP3 H222992 2.386 1.757 2.618 -0.1610 0.2261 0.2272 + 325TIP3 OH222993 5.242 0.501 2.526 -0.0747 0.5847 0.0031 + 325TIP3 H122994 5.257 0.418 2.571 1.3654 1.1700 0.6585 + 325TIP3 H222995 5.147 0.503 2.511 -0.5922 0.2041 2.7069 + 326TIP3 OH222996 6.026 7.119 9.349 0.0670 -0.1445 -0.4211 + 326TIP3 H122997 6.082 7.196 9.362 0.8905 -0.8796 0.5245 + 326TIP3 H222998 6.028 7.104 9.255 1.2347 0.0279 -0.4431 + 327TIP3 OH222999 7.504 2.411 7.288 0.3800 0.0343 -0.2350 + 327TIP3 H123000 7.458 2.391 7.207 0.0095 -0.2219 0.0340 + 327TIP3 H223001 7.440 2.459 7.341 1.0418 1.3847 -0.6115 + 328TIP3 OH223002 3.827 0.575 7.453 -0.8487 -0.0173 -0.3612 + 328TIP3 H123003 3.826 0.533 7.367 -0.8109 -1.4687 0.3093 + 328TIP3 H223004 3.790 0.509 7.512 -0.2038 0.6653 0.8520 + 329TIP3 OH223005 1.548 4.191 2.337 -0.4110 0.2648 0.6199 + 329TIP3 H123006 1.636 4.167 2.310 -0.3418 2.8993 -1.9441 + 329TIP3 H223007 1.559 4.228 2.425 1.1083 0.8313 0.2196 + 330TIP3 OH223008 3.544 1.664 1.937 -0.2118 -0.2608 0.1325 + 330TIP3 H123009 3.553 1.643 1.844 -2.2168 0.7567 -0.3220 + 330TIP3 H223010 3.538 1.578 1.980 -0.1175 -0.7203 -0.7455 + 331TIP3 OH223011 2.097 5.527 7.840 0.3603 -0.1007 0.0447 + 331TIP3 H123012 2.130 5.590 7.777 1.1385 -1.5746 -1.0965 + 331TIP3 H223013 2.012 5.560 7.867 -0.3512 0.1699 -2.3931 + 332TIP3 OH223014 0.819 3.711 6.987 0.1577 -0.2121 -0.5298 + 332TIP3 H123015 0.906 3.738 6.959 1.3699 -1.5478 1.6846 + 332TIP3 H223016 0.782 3.665 6.912 1.4147 0.2413 -1.4493 + 333TIP3 OH223017 0.800 3.273 2.423 -0.3726 -0.1110 0.0418 + 333TIP3 H123018 0.871 3.256 2.361 0.1608 -0.7837 0.8211 + 333TIP3 H223019 0.819 3.360 2.457 -0.2197 -0.0694 -0.1453 + 334TIP3 OH223020 4.084 0.852 1.832 -0.4452 -0.3653 0.0198 + 334TIP3 H123021 4.083 0.910 1.908 -2.4134 0.7382 -0.7493 + 334TIP3 H223022 4.048 0.769 1.864 -0.1260 -0.3001 0.5516 + 335TIP3 OH223023 6.292 4.028 0.016 0.1248 -0.1242 -0.3556 + 335TIP3 H123024 6.362 3.964 0.029 0.3940 0.3643 0.7320 + 335TIP3 H223025 6.212 3.976 0.016 0.4095 -0.5710 -0.4595 + 336TIP3 OH223026 0.028 0.862 1.369 -0.2107 -0.5567 0.2340 + 336TIP3 H123027 0.099 0.884 1.429 -0.3366 0.7730 -0.0706 + 336TIP3 H223028 0.002 0.773 1.393 0.9931 -0.7424 0.8956 + 337TIP3 OH223029 5.441 5.446 7.171 -0.0410 0.6301 0.0511 + 337TIP3 H123030 5.369 5.439 7.109 -0.0572 0.4937 0.0861 + 337TIP3 H223031 5.447 5.540 7.190 0.1659 0.7100 -0.3913 + 338TIP3 OH223032 1.275 6.860 6.622 0.0671 -0.2707 0.2220 + 338TIP3 H123033 1.235 6.839 6.538 -1.8454 -0.7284 1.2046 + 338TIP3 H223034 1.206 6.845 6.687 1.8465 -1.1732 2.0331 + 339TIP3 OH223035 1.281 2.349 8.525 -0.1687 0.1570 0.2585 + 339TIP3 H123036 1.226 2.272 8.510 -0.3084 -0.1762 2.2136 + 339TIP3 H223037 1.261 2.407 8.451 -2.2604 -0.4448 0.2868 + 340TIP3 OH223038 3.661 1.892 0.824 0.5501 0.0338 -0.5082 + 340TIP3 H123039 3.708 1.907 0.906 -1.4672 1.6788 0.4338 + 340TIP3 H223040 3.573 1.866 0.851 -0.3358 1.1925 -2.1253 + 341TIP3 OH223041 5.357 6.093 2.207 0.2278 -0.3393 -0.3329 + 341TIP3 H123042 5.398 6.167 2.252 0.9921 -1.0740 0.2234 + 341TIP3 H223043 5.403 6.016 2.241 -0.6131 -1.0814 -0.8234 + 342TIP3 OH223044 1.827 0.163 0.076 -0.1345 0.3112 -0.0683 + 342TIP3 H123045 1.740 0.135 0.102 -0.6329 2.1999 0.4926 + 342TIP3 H223046 1.813 0.251 0.039 1.3575 0.1031 -1.2030 + 343TIP3 OH223047 0.279 5.291 3.282 0.3386 0.1617 -0.0780 + 343TIP3 H123048 0.249 5.377 3.311 1.6698 0.6458 -0.0602 + 343TIP3 H223049 0.359 5.309 3.233 1.0584 -1.1424 0.5729 + 344TIP3 OH223050 6.533 5.413 7.837 -0.7021 0.3755 0.1830 + 344TIP3 H123051 6.477 5.393 7.761 -2.1365 0.5878 1.1338 + 344TIP3 H223052 6.591 5.482 7.806 -2.2857 1.5494 -0.3266 + 345TIP3 OH223053 0.177 4.853 3.301 0.0202 0.3851 -0.0924 + 345TIP3 H123054 0.165 4.766 3.340 1.8911 1.3994 3.1603 + 345TIP3 H223055 0.206 4.835 3.212 -0.7550 -2.2664 0.0799 + 346TIP3 OH223056 5.395 7.437 0.137 0.3285 -0.4641 -0.1353 + 346TIP3 H123057 5.306 7.413 0.112 -0.6938 0.9131 1.8398 + 346TIP3 H223058 5.422 7.502 0.072 -2.0582 2.6684 1.6914 + 347TIP3 OH223059 2.513 5.718 1.086 0.0592 0.1584 0.0148 + 347TIP3 H123060 2.445 5.653 1.067 0.7391 -0.3596 -0.7398 + 347TIP3 H223061 2.587 5.692 1.030 0.6847 1.0229 0.4167 + 348TIP3 OH223062 3.988 6.019 6.924 0.1838 0.0423 0.4606 + 348TIP3 H123063 3.974 6.111 6.900 -1.7123 -0.7476 -1.9595 + 348TIP3 H223064 4.082 6.010 6.931 0.4125 2.2215 1.0430 + 349TIP3 OH223065 2.686 2.858 0.764 0.3183 -0.3004 0.3325 + 349TIP3 H123066 2.602 2.822 0.736 0.1502 0.6016 -0.3627 + 349TIP3 H223067 2.752 2.798 0.728 -0.0104 -0.6980 0.3992 + 350TIP3 OH223068 7.257 1.681 0.750 0.7585 0.0668 0.5355 + 350TIP3 H123069 7.269 1.587 0.737 -2.9192 -0.4273 -0.4578 + 350TIP3 H223070 7.301 1.721 0.675 1.2053 -0.9570 0.2352 + 351TIP3 OH223071 3.126 1.441 0.280 -0.2800 0.6812 0.5704 + 351TIP3 H123072 3.165 1.449 0.192 0.8997 -1.0757 0.8737 + 351TIP3 H223073 3.033 1.425 0.264 -0.3500 1.8234 -0.2960 + 352TIP3 OH223074 2.790 1.844 9.583 -0.0587 0.3305 -0.1318 + 352TIP3 H123075 2.704 1.829 9.545 -0.3078 0.4237 0.3959 + 352TIP3 H223076 2.774 1.898 9.660 0.1622 -1.8846 1.5567 + 353TIP3 OH223077 1.644 2.880 8.086 0.2966 0.0654 -0.2225 + 353TIP3 H123078 1.653 2.805 8.027 -0.2359 1.4719 -2.1968 + 353TIP3 H223079 1.731 2.919 8.090 0.2142 0.2867 -0.5412 + 354TIP3 OH223080 2.291 0.188 0.142 -0.2413 -0.1779 -0.6761 + 354TIP3 H123081 2.334 0.265 0.104 -0.9435 1.1571 1.0654 + 354TIP3 H223082 2.362 0.128 0.163 0.3465 0.0857 -1.8336 + 355TIP3 OH223083 6.406 5.432 0.933 0.0252 0.0763 -0.5674 + 355TIP3 H123084 6.393 5.526 0.922 1.1419 0.3557 0.3525 + 355TIP3 H223085 6.319 5.397 0.951 -0.0089 1.4469 2.4944 + 356TIP3 OH223086 7.178 3.851 0.448 0.3307 -0.3166 -0.3757 + 356TIP3 H123087 7.237 3.784 0.412 0.7262 0.6548 -1.6147 + 356TIP3 H223088 7.222 3.881 0.528 1.0891 -0.2167 -0.8243 + 357TIP3 OH223089 0.724 7.585 9.882 -0.2249 0.4563 -0.2201 + 357TIP3 H123090 0.736 7.607 9.790 1.5900 1.6825 0.2527 + 357TIP3 H223091 0.787 7.515 9.899 -0.8240 -0.0371 0.0139 + 358TIP3 OH223092 2.998 7.021 9.793 -0.0261 0.3449 0.0167 + 358TIP3 H123093 2.973 7.098 9.845 -0.3556 0.4194 -0.2512 + 358TIP3 H223094 2.927 6.959 9.807 -0.3416 0.5331 -0.6946 + 359TIP3 OH223095 6.049 5.456 8.480 0.1046 -0.6094 0.2363 + 359TIP3 H123096 6.010 5.539 8.507 1.3128 0.6765 -1.7181 + 359TIP3 H223097 6.080 5.472 8.391 0.5233 -3.1272 -0.1376 + 360TIP3 OH223098 1.711 0.907 0.694 -0.2869 -0.0586 0.3498 + 360TIP3 H123099 1.755 0.965 0.632 -1.8890 0.2357 -0.5748 + 360TIP3 H223100 1.782 0.858 0.736 1.0309 1.7013 0.3015 + 361TIP3 OH223101 2.878 2.776 1.933 0.0057 0.2978 -0.2279 + 361TIP3 H123102 2.785 2.767 1.953 0.1996 -1.2324 0.0713 + 361TIP3 H223103 2.880 2.821 1.848 -0.9543 1.6036 0.4176 + 362TIP3 OH223104 0.487 7.573 2.725 0.6000 0.6469 -0.4787 + 362TIP3 H123105 0.439 7.656 2.733 -1.6818 -0.4672 -1.6118 + 362TIP3 H223106 0.487 7.537 2.813 1.1156 1.5663 -0.0820 + 363TIP3 OH223107 6.639 6.123 1.874 0.0661 0.2524 0.1332 + 363TIP3 H123108 6.706 6.054 1.870 2.0977 1.9460 2.0885 + 363TIP3 H223109 6.687 6.204 1.854 -1.7216 1.3950 0.2750 + 364TIP3 OH223110 0.619 4.390 7.931 0.0787 -0.1959 -0.1560 + 364TIP3 H123111 0.702 4.403 7.885 0.9514 1.5518 1.7222 + 364TIP3 H223112 0.554 4.434 7.875 0.8896 0.8046 -0.3555 + 365TIP3 OH223113 3.649 1.916 2.024 -0.3074 -0.0089 0.1951 + 365TIP3 H123114 3.712 1.878 2.085 -2.0215 -1.3892 1.1905 + 365TIP3 H223115 3.614 1.841 1.975 0.9215 1.0235 -2.5036 + 366TIP3 OH223116 6.187 5.526 9.252 -0.7593 0.4732 0.2153 + 366TIP3 H123117 6.137 5.605 9.270 -0.0385 1.3910 -1.6168 + 366TIP3 H223118 6.261 5.530 9.313 -1.0007 0.9351 0.4825 + 367TIP3 OH223119 4.616 6.489 8.163 -0.2501 0.4335 0.4549 + 367TIP3 H123120 4.570 6.573 8.169 -2.5625 -0.4325 -2.5097 + 367TIP3 H223121 4.699 6.510 8.119 -0.7742 1.1955 -0.1976 + 368TIP3 OH223122 5.387 4.169 8.053 0.0159 -0.2025 0.3209 + 368TIP3 H123123 5.295 4.174 8.081 -0.4260 0.0851 -1.0897 + 368TIP3 H223124 5.382 4.146 7.960 1.3450 0.4779 0.0578 + 369TIP3 OH223125 0.499 4.016 9.075 0.2856 -0.2825 0.0552 + 369TIP3 H123126 0.420 3.987 9.028 0.4108 -1.3178 0.4626 + 369TIP3 H223127 0.484 4.110 9.090 -0.9550 -0.5001 0.2931 + 370TIP3 OH223128 4.346 4.334 1.344 -0.1142 -0.6915 -0.2890 + 370TIP3 H123129 4.304 4.420 1.353 -0.6332 -1.0680 0.9854 + 370TIP3 H223130 4.416 4.349 1.280 -1.3919 0.2349 -1.5511 + 371TIP3 OH223131 0.550 2.949 2.629 -0.3567 0.1491 -0.5686 + 371TIP3 H123132 0.611 2.921 2.560 0.7480 0.7618 0.1251 + 371TIP3 H223133 0.581 2.904 2.708 -0.5255 0.8139 -0.1135 + 372TIP3 OH223134 5.252 1.308 9.783 0.2124 -0.3752 0.2311 + 372TIP3 H123135 5.265 1.402 9.784 -0.5035 -0.2584 -0.5063 + 372TIP3 H223136 5.197 1.292 9.706 -1.8805 -1.0765 1.7797 + 373TIP3 OH223137 7.253 0.247 7.333 -0.0914 -0.4438 0.2785 + 373TIP3 H123138 7.287 0.337 7.333 1.6479 -1.0418 1.6277 + 373TIP3 H223139 7.211 0.237 7.248 0.7866 1.2410 -0.3963 + 374TIP3 OH223140 0.659 4.635 0.822 -0.4668 0.2448 0.5684 + 374TIP3 H123141 0.599 4.700 0.858 0.0287 1.1149 -0.1279 + 374TIP3 H223142 0.608 4.554 0.817 -1.2204 0.6878 1.0552 + 375TIP3 OH223143 2.698 2.946 9.774 0.0786 0.2229 0.2629 + 375TIP3 H123144 2.740 2.961 9.859 -0.5730 0.9907 0.4629 + 375TIP3 H223145 2.720 3.025 9.723 1.4698 -0.7377 -0.7226 + 376TIP3 OH223146 5.519 2.476 8.178 -0.0375 0.7653 0.7158 + 376TIP3 H123147 5.556 2.504 8.262 -2.0237 -1.3067 2.4326 + 376TIP3 H223148 5.428 2.507 8.181 -0.2962 0.1762 -0.4491 + 377TIP3 OH223149 5.162 2.160 2.965 0.1662 -0.6307 0.1628 + 377TIP3 H123150 5.206 2.244 2.980 -0.7933 -0.4447 2.3889 + 377TIP3 H223151 5.120 2.169 2.880 0.2569 1.0915 0.2685 + 378TIP3 OH223152 3.671 0.823 2.400 0.3152 -0.0021 -0.2139 + 378TIP3 H123153 3.678 0.858 2.489 -0.9851 -0.2694 0.0178 + 378TIP3 H223154 3.671 0.901 2.344 2.3013 0.1193 -0.0975 + 379TIP3 OH223155 0.180 7.482 2.024 -0.0444 -0.1490 -0.4939 + 379TIP3 H123156 0.153 7.405 2.074 -1.2473 1.0342 0.7550 + 379TIP3 H223157 0.191 7.551 2.089 0.2882 0.9438 -1.6554 + 380TIP3 OH223158 2.311 3.428 7.872 -0.5490 -0.2320 0.2177 + 380TIP3 H123159 2.297 3.446 7.779 0.4406 -0.3756 0.0338 + 380TIP3 H223160 2.397 3.386 7.876 1.1258 2.9773 1.5480 + 381TIP3 OH223161 0.939 6.305 1.136 -0.2383 0.2571 -0.1944 + 381TIP3 H123162 0.990 6.316 1.055 -0.9843 1.0501 -0.5749 + 381TIP3 H223163 0.880 6.232 1.117 0.2840 -0.2275 0.0109 + 382TIP3 OH223164 7.254 2.604 7.796 -0.3197 -0.1244 -0.2069 + 382TIP3 H123165 7.160 2.622 7.801 -0.3885 -0.3223 -0.7607 + 382TIP3 H223166 7.274 2.603 7.703 0.1209 -0.6388 -0.1161 + 383TIP3 OH223167 0.488 0.383 2.848 -0.4361 0.6370 -0.0168 + 383TIP3 H123168 0.557 0.341 2.898 -1.3502 0.0534 0.7966 + 383TIP3 H223169 0.445 0.441 2.911 -0.0326 1.7921 -0.7823 + 384TIP3 OH223170 3.377 7.448 9.595 -0.1434 0.0972 0.3135 + 384TIP3 H123171 3.314 7.376 9.600 0.0096 0.0412 2.1789 + 384TIP3 H223172 3.413 7.442 9.507 -3.2032 0.5492 -1.0959 + 385TIP3 OH223173 3.437 3.568 8.807 -0.4286 -0.0102 0.2484 + 385TIP3 H123174 3.437 3.473 8.819 0.0253 -0.2055 -1.1295 + 385TIP3 H223175 3.345 3.592 8.800 -0.5065 -0.6645 -1.4363 + 386TIP3 OH223176 1.380 1.181 0.871 -0.0627 0.2359 -0.4204 + 386TIP3 H123177 1.468 1.146 0.858 0.5484 0.2071 2.9086 + 386TIP3 H223178 1.323 1.104 0.873 0.0773 0.1181 -1.0392 + 387TIP3 OH223179 0.481 3.787 6.549 0.1720 -0.3618 0.1171 + 387TIP3 H123180 0.389 3.765 6.561 0.3058 -0.0101 2.1690 + 387TIP3 H223181 0.487 3.880 6.571 0.9083 -0.1949 -0.7083 + 388TIP3 OH223182 6.177 5.793 0.209 0.4786 1.1623 -0.1929 + 388TIP3 H123183 6.255 5.766 0.161 0.3751 -0.5214 0.5004 + 388TIP3 H223184 6.197 5.774 0.301 -0.3909 1.6012 0.1035 + 389TIP3 OH223185 5.443 2.133 1.732 0.1762 -0.3728 -0.5642 + 389TIP3 H123186 5.434 2.063 1.796 -0.4907 0.5238 0.3584 + 389TIP3 H223187 5.356 2.141 1.693 -0.2314 1.0384 0.5497 + 390TIP3 OH223188 4.495 7.374 0.219 -0.0269 -0.2295 0.1212 + 390TIP3 H123189 4.408 7.407 0.194 0.6331 0.8170 -0.9078 + 390TIP3 H223190 4.547 7.454 0.233 0.9936 -0.8387 -0.1144 + 391TIP3 OH223191 6.976 3.525 1.727 -0.1203 -0.2040 -0.0006 + 391TIP3 H123192 7.042 3.569 1.782 -0.5091 -0.2645 0.5241 + 391TIP3 H223193 6.893 3.567 1.752 -0.6263 -1.7925 1.1258 + 392TIP3 OH223194 5.882 0.711 1.697 0.4224 -0.3093 0.6288 + 392TIP3 H123195 5.875 0.789 1.641 0.2966 -0.7132 0.0693 + 392TIP3 H223196 5.911 0.745 1.782 -0.0347 0.3937 0.5119 + 393TIP3 OH223197 1.515 2.258 7.494 -0.5738 0.4771 -0.1151 + 393TIP3 H123198 1.533 2.183 7.436 -1.9502 -0.4693 0.6328 + 393TIP3 H223199 1.431 2.291 7.465 0.0550 1.8044 -0.4750 + 394TIP3 OH223200 6.859 5.918 1.875 -0.4125 0.3932 0.0445 + 394TIP3 H123201 6.949 5.942 1.850 0.2302 -2.3137 -0.6127 + 394TIP3 H223202 6.868 5.882 1.962 -0.9492 0.4637 0.1282 + 395TIP3 OH223203 0.125 2.862 0.808 -0.0912 0.2887 0.0958 + 395TIP3 H123204 0.194 2.879 0.872 0.8899 -1.9281 -0.2808 + 395TIP3 H223205 0.168 2.877 0.723 -0.4839 0.3018 -0.0995 + 396TIP3 OH223206 2.811 4.774 7.367 0.0053 -0.0980 -0.1941 + 396TIP3 H123207 2.881 4.781 7.303 0.4661 2.4323 0.4959 + 396TIP3 H223208 2.731 4.783 7.316 0.3876 2.6682 -0.4142 + 397TIP3 OH223209 1.032 2.730 3.255 -0.4613 -0.0997 -0.3623 + 397TIP3 H123210 0.985 2.676 3.192 -0.0519 -1.2964 0.3299 + 397TIP3 H223211 1.065 2.668 3.320 0.9714 0.8485 -0.1387 + 398TIP3 OH223212 5.062 2.433 9.890 1.0133 0.0636 -0.3483 + 398TIP3 H123213 5.127 2.381 9.938 -0.4924 -0.8946 0.7511 + 398TIP3 H223214 5.035 2.501 9.952 0.6312 0.1702 -0.6259 + 399TIP3 OH223215 1.292 6.791 7.916 0.0229 0.2292 0.7023 + 399TIP3 H123216 1.273 6.872 7.869 -0.3041 -0.4932 -0.4553 + 399TIP3 H223217 1.369 6.755 7.872 0.6351 0.2736 1.6994 + 400TIP3 OH223218 2.706 7.132 1.825 0.0939 -0.6511 -0.5817 + 400TIP3 H123219 2.781 7.158 1.878 0.7986 -0.9555 -1.4010 + 400TIP3 H223220 2.639 7.105 1.888 1.3495 -2.2424 0.1240 + 401TIP3 OH223221 1.865 3.514 0.754 -0.1361 -0.0040 0.2004 + 401TIP3 H123222 1.838 3.423 0.759 -0.2896 0.0547 0.4673 + 401TIP3 H223223 1.784 3.564 0.762 -0.1714 0.1437 -0.9119 + 402TIP3 OH223224 6.683 4.396 3.008 0.1257 -0.5057 0.2738 + 402TIP3 H123225 6.762 4.449 3.017 -1.3737 2.5259 -2.4529 + 402TIP3 H223226 6.685 4.364 2.918 -1.2726 -1.2494 0.4644 + 403TIP3 OH223227 6.655 6.942 8.590 -0.4418 0.0399 0.0547 + 403TIP3 H123228 6.629 6.882 8.660 -1.6095 -0.4180 -0.7414 + 403TIP3 H223229 6.577 6.994 8.573 0.5552 1.8685 0.7571 + 404TIP3 OH223230 6.767 4.952 1.795 0.0104 -0.3698 -0.2204 + 404TIP3 H123231 6.762 4.874 1.851 0.4065 0.2122 0.6459 + 404TIP3 H223232 6.752 5.025 1.855 3.0140 0.4641 -0.3033 + 405TIP3 OH223233 2.797 5.703 1.559 0.8383 0.6789 -0.4277 + 405TIP3 H123234 2.783 5.637 1.627 0.4230 0.9819 -0.2166 + 405TIP3 H223235 2.854 5.768 1.600 0.3073 1.0392 -0.2447 + 406TIP3 OH223236 2.263 5.564 0.443 0.0614 -0.8137 0.5338 + 406TIP3 H123237 2.289 5.489 0.496 0.9231 -1.8555 -1.2459 + 406TIP3 H223238 2.179 5.538 0.404 -0.2504 -0.3217 0.8608 + 407TIP3 OH223239 1.140 3.193 7.763 0.2435 -0.5727 0.2990 + 407TIP3 H123240 1.128 3.143 7.843 -1.0494 -1.6861 -0.5466 + 407TIP3 H223241 1.200 3.140 7.710 -0.2913 -0.7159 -0.1694 + 408TIP3 OH223242 1.845 0.374 9.905 0.1011 -0.5765 0.4209 + 408TIP3 H123243 1.912 0.423 9.856 -0.4168 -1.4666 -1.2419 + 408TIP3 H223244 1.763 0.416 9.880 -0.2960 -1.9025 -0.6113 + 409TIP3 OH223245 5.433 7.381 2.927 0.4196 -0.6245 -0.7426 + 409TIP3 H123246 5.391 7.333 2.855 2.1463 -0.5644 -1.8517 + 409TIP3 H223247 5.525 7.389 2.900 0.8894 0.3465 0.9957 + 410TIP3 OH223248 5.058 1.827 0.273 -0.1596 0.5412 -1.1180 + 410TIP3 H123249 4.970 1.824 0.310 0.2436 -0.7526 -0.1932 + 410TIP3 H223250 5.063 1.750 0.217 0.7333 -0.0166 -0.2989 + 411TIP3 OH223251 5.680 6.703 2.470 0.0587 0.7519 -0.2067 + 411TIP3 H123252 5.607 6.745 2.515 -0.3112 -1.2700 1.2116 + 411TIP3 H223253 5.641 6.666 2.391 -0.0196 1.3130 -0.4394 + 412TIP3 OH223254 0.348 5.407 9.828 0.0295 -0.0811 0.0962 + 412TIP3 H123255 0.386 5.427 9.914 -2.3887 -1.4521 1.6150 + 412TIP3 H223256 0.253 5.416 9.841 -0.4780 -1.4170 -2.1219 + 413TIP3 OH223257 5.139 5.600 9.706 0.6262 0.0885 -0.2516 + 413TIP3 H123258 5.221 5.648 9.719 1.4984 -1.2088 -0.6755 + 413TIP3 H223259 5.120 5.562 9.792 -0.0534 1.1326 0.0783 + 414TIP3 OH223260 2.500 4.158 9.368 0.3624 0.1113 0.0255 + 414TIP3 H123261 2.481 4.086 9.428 2.0156 -0.3519 0.0500 + 414TIP3 H223262 2.426 4.159 9.308 -1.5952 0.8898 2.2999 + 415TIP3 OH223263 0.629 1.020 9.783 -0.3037 0.3981 -0.0699 + 415TIP3 H123264 0.724 1.032 9.780 -0.3971 1.1013 -0.5062 + 415TIP3 H223265 0.597 1.095 9.832 -0.6551 0.3125 -0.1628 + 416TIP3 OH223266 1.527 2.137 2.492 -0.3364 -0.1118 0.1397 + 416TIP3 H123267 1.570 2.062 2.452 -0.6954 -0.3514 0.1892 + 416TIP3 H223268 1.567 2.145 2.579 1.7132 1.5133 -0.8803 + 417TIP3 OH223269 5.883 2.746 2.524 -0.2239 0.4088 0.7797 + 417TIP3 H123270 5.811 2.808 2.509 -0.1826 0.1102 -0.8017 + 417TIP3 H223271 5.873 2.680 2.456 1.6312 0.4293 0.4240 + 418TIP3 OH223272 1.629 0.081 1.841 0.0474 0.4991 -0.5284 + 418TIP3 H123273 1.682 0.015 1.796 0.8274 0.3258 0.6043 + 418TIP3 H223274 1.539 0.049 1.834 -0.1705 1.4074 -3.5758 + 419TIP3 OH223275 5.289 3.748 8.033 -0.1651 0.4360 0.6369 + 419TIP3 H123276 5.238 3.669 8.016 -2.5877 2.0320 -0.0349 + 419TIP3 H223277 5.242 3.792 8.104 0.7979 1.5579 0.6084 + 420TIP3 OH223278 0.780 0.537 0.599 -0.5383 -0.4533 -0.3888 + 420TIP3 H123279 0.736 0.456 0.624 -2.3159 0.7690 0.7481 + 420TIP3 H223280 0.716 0.606 0.621 0.5666 1.1989 -2.0679 + 421TIP3 OH223281 1.439 2.145 1.344 -0.4278 -0.9190 -0.4829 + 421TIP3 H123282 1.408 2.088 1.274 -1.6148 -1.0774 0.1490 + 421TIP3 H223283 1.361 2.164 1.396 -0.1097 1.3904 -0.7352 + 422TIP3 OH223284 4.685 2.093 3.057 -0.5093 -0.2643 0.4857 + 422TIP3 H123285 4.669 2.004 3.089 -0.9349 -0.0229 0.9558 + 422TIP3 H223286 4.609 2.143 3.086 -1.1327 -0.1194 -1.2945 + 423TIP3 OH223287 2.459 7.259 2.072 0.1708 -0.2474 0.7988 + 423TIP3 H123288 2.491 7.319 2.140 -0.2098 -0.9758 1.6370 + 423TIP3 H223289 2.467 7.309 1.991 0.4293 0.7260 1.4037 + 424TIP3 OH223290 2.729 1.128 2.331 -0.2292 0.3534 0.1931 + 424TIP3 H123291 2.760 1.050 2.377 0.5531 0.3850 -0.2718 + 424TIP3 H223292 2.806 1.183 2.321 -0.2957 0.1923 -1.4637 + 425TIP3 OH223293 2.119 5.332 1.913 0.4744 0.3198 -0.1723 + 425TIP3 H123294 2.121 5.348 1.819 0.0646 1.5792 0.0187 + 425TIP3 H223295 2.149 5.414 1.952 -0.4428 0.1994 0.8281 + 426TIP3 OH223296 5.450 2.096 2.475 0.0321 -0.1899 0.3191 + 426TIP3 H123297 5.523 2.136 2.522 -1.4755 0.1116 2.5137 + 426TIP3 H223298 5.477 2.005 2.463 1.1248 0.1172 0.2709 + 427TIP3 OH223299 2.704 3.765 1.518 0.3244 -0.2835 0.7002 + 427TIP3 H123300 2.742 3.748 1.604 -0.1941 -1.9491 0.6499 + 427TIP3 H223301 2.651 3.844 1.529 2.0588 0.8352 1.3014 + 428TIP3 OH223302 5.118 1.792 1.889 -0.2582 -0.1554 0.2553 + 428TIP3 H123303 5.080 1.855 1.949 -1.1054 -0.8163 0.4347 + 428TIP3 H223304 5.197 1.835 1.855 0.1014 0.3265 1.6284 + 429TIP3 OH223305 0.338 1.375 7.872 -0.1720 -0.0741 0.0649 + 429TIP3 H123306 0.339 1.369 7.968 -0.2361 0.6792 0.1203 + 429TIP3 H223307 0.283 1.302 7.844 1.3364 -1.4464 0.4967 + 430TIP3 OH223308 4.617 7.509 8.184 0.0106 0.0664 -0.3002 + 430TIP3 H123309 4.524 7.526 8.166 -0.1014 0.3190 0.4866 + 430TIP3 H223310 4.647 7.460 8.108 -0.9171 -0.5377 -0.2948 + 431TIP3 OH223311 0.351 2.722 1.771 0.3589 0.8346 -0.0619 + 431TIP3 H123312 0.274 2.684 1.728 0.3568 0.5027 0.2305 + 431TIP3 H223313 0.331 2.815 1.779 -0.7615 0.4849 1.5617 + 432TIP3 OH223314 3.713 7.337 2.289 0.4686 0.3456 0.3133 + 432TIP3 H123315 3.656 7.410 2.266 0.3896 0.1795 -0.0151 + 432TIP3 H223316 3.734 7.295 2.206 0.2167 -0.2332 0.5412 + 433TIP3 OH223317 6.891 6.978 9.205 -0.5419 -0.5167 -0.2355 + 433TIP3 H123318 6.858 7.061 9.173 -0.4391 -0.8480 -1.2494 + 433TIP3 H223319 6.815 6.920 9.208 -0.2518 -1.0057 -1.6560 + 434TIP3 OH223320 5.070 1.634 9.563 0.3049 -0.9124 0.4550 + 434TIP3 H123321 4.979 1.628 9.592 0.1882 -0.9851 0.0796 + 434TIP3 H223322 5.089 1.728 9.563 0.0481 -0.8570 -0.0120 + 435TIP3 OH223323 5.033 1.012 9.527 0.2817 0.4396 0.0809 + 435TIP3 H123324 5.033 0.987 9.434 -2.4128 -0.6373 0.3027 + 435TIP3 H223325 4.942 1.009 9.553 0.7461 2.6301 2.3353 + 436TIP3 OH223326 5.159 7.121 8.221 -0.2351 0.0279 0.2899 + 436TIP3 H123327 5.247 7.130 8.256 0.0676 0.3376 -0.5272 + 436TIP3 H223328 5.118 7.206 8.237 0.0698 0.3375 -0.5428 + 437TIP3 OH223329 1.670 4.586 7.806 -0.0032 -0.0366 -0.1081 + 437TIP3 H123330 1.599 4.537 7.848 0.5846 -0.2819 0.6083 + 437TIP3 H223331 1.666 4.559 7.714 -0.7073 -0.2032 -0.0349 + 438TIP3 OH223332 5.670 2.236 8.460 0.8382 -0.2245 -0.3929 + 438TIP3 H123333 5.625 2.278 8.532 0.1051 1.7448 -1.9129 + 438TIP3 H223334 5.603 2.183 8.416 1.0794 -0.7621 -0.1203 + 439TIP3 OH223335 5.907 5.846 1.840 -0.3586 -0.4870 0.1343 + 439TIP3 H123336 5.918 5.795 1.759 1.7721 -0.5654 0.4208 + 439TIP3 H223337 5.995 5.878 1.860 -1.3720 2.1693 0.7456 + 440TIP3 OH223338 6.500 1.988 2.779 -0.1457 0.0042 0.3835 + 440TIP3 H123339 6.409 1.959 2.781 0.4631 -2.0030 0.4276 + 440TIP3 H223340 6.496 2.080 2.806 -2.0330 -0.3716 1.5507 + 441TIP3 OH223341 6.259 5.146 7.553 -0.5227 0.4756 -0.0310 + 441TIP3 H123342 6.186 5.146 7.615 -0.5353 -0.0410 -0.0389 + 441TIP3 H223343 6.333 5.112 7.604 -0.6889 -0.5836 -0.4677 + 442TIP3 OH223344 6.259 1.435 2.026 0.3004 0.2122 -0.2212 + 442TIP3 H123345 6.299 1.516 1.994 2.1213 -0.3950 0.3549 + 442TIP3 H223346 6.255 1.446 2.121 -0.9837 0.2662 -0.2696 + 443TIP3 OH223347 7.352 0.735 9.457 0.3787 0.0603 0.0439 + 443TIP3 H123348 7.264 0.735 9.419 0.0980 0.7848 0.6874 + 443TIP3 H223349 7.366 0.644 9.484 1.5915 -1.1822 -4.0412 + 444TIP3 OH223350 4.588 5.616 2.795 0.2990 -0.7085 -0.1132 + 444TIP3 H123351 4.518 5.570 2.747 -0.6153 -1.0650 1.4865 + 444TIP3 H223352 4.543 5.657 2.869 1.6821 -0.2843 0.5269 + 445TIP3 OH223353 2.091 4.929 1.557 0.0229 0.4560 0.9250 + 445TIP3 H123354 2.158 4.991 1.588 1.6123 -1.1113 0.7392 + 445TIP3 H223355 2.022 4.934 1.623 1.0337 0.9518 1.9837 + 446TIP3 OH223356 1.845 1.402 9.538 -0.5684 0.1224 0.2291 + 446TIP3 H123357 1.808 1.392 9.450 0.3176 1.7236 -0.3624 + 446TIP3 H223358 1.939 1.404 9.524 -0.4237 0.5320 1.2085 + 447TIP3 OH223359 1.854 1.420 7.616 -0.8858 -0.0693 -0.0062 + 447TIP3 H123360 1.790 1.359 7.651 1.3898 -2.3074 0.5215 + 447TIP3 H223361 1.934 1.402 7.664 0.8338 0.8595 -2.3014 + 448TIP3 OH223362 6.039 6.279 0.150 0.0716 0.2571 -0.0087 + 448TIP3 H123363 5.963 6.330 0.175 -0.3934 -0.6497 0.4685 + 448TIP3 H223364 6.033 6.198 0.202 -0.0653 -0.9920 -1.8516 + 449TIP3 OH223365 6.298 4.356 9.722 0.2987 -0.2119 0.1735 + 449TIP3 H123366 6.304 4.360 9.818 1.2337 0.4217 0.1076 + 449TIP3 H223367 6.356 4.426 9.692 -3.7332 3.1421 -0.7977 + 450TIP3 OH223368 0.603 6.373 9.852 0.2501 0.6989 0.2352 + 450TIP3 H123369 0.549 6.298 9.877 1.5354 -0.4144 -0.2111 + 450TIP3 H223370 0.542 6.447 9.850 -1.5636 -0.7137 -1.5414 + 451TIP3 OH223371 1.656 7.522 3.499 -0.2556 -0.3747 -0.5932 + 451TIP3 H123372 1.747 7.543 3.520 -0.7101 -0.1171 1.2515 + 451TIP3 H223373 1.615 7.608 3.484 -0.2856 -0.4696 -1.0758 + 452TIP3 OH223374 3.335 0.621 7.851 -0.2521 0.3176 -0.1832 + 452TIP3 H123375 3.347 0.635 7.758 -0.5362 0.2998 -0.2245 + 452TIP3 H223376 3.424 0.613 7.887 -0.1506 0.0291 -0.4971 + 453TIP3 OH223377 1.837 1.812 9.239 0.4555 0.0562 -0.5197 + 453TIP3 H123378 1.758 1.862 9.259 -0.0994 -2.1438 4.2172 + 453TIP3 H223379 1.820 1.772 9.154 -2.0382 2.2033 -1.1396 + 454TIP3 OH223380 6.224 2.337 7.318 0.3202 0.1355 0.6553 + 454TIP3 H123381 6.284 2.411 7.307 -1.4938 1.5342 -0.5043 + 454TIP3 H223382 6.263 2.267 7.266 1.2158 0.8144 0.3726 + 455TIP3 OH223383 6.839 2.798 3.080 0.2752 -0.1271 0.6336 + 455TIP3 H123384 6.766 2.755 3.125 0.3369 -0.5954 0.2857 + 455TIP3 H223385 6.798 2.865 3.026 0.0651 -0.6128 0.1778 + 456TIP3 OH223386 6.694 3.106 9.531 -0.4056 -0.5800 0.0175 + 456TIP3 H123387 6.617 3.144 9.571 -1.3314 -2.9006 0.6068 + 456TIP3 H223388 6.765 3.167 9.551 -1.4293 -0.0960 2.4860 + 457TIP3 OH223389 0.610 1.829 7.659 0.0741 -0.0037 -0.1370 + 457TIP3 H123390 0.616 1.835 7.563 -1.9503 -0.0807 -0.3075 + 457TIP3 H223391 0.532 1.777 7.675 0.9633 -0.8632 1.5822 + 458TIP3 OH223392 1.645 2.658 7.897 -0.2043 0.2215 0.0754 + 458TIP3 H123393 1.555 2.626 7.893 -0.9191 2.1850 -0.7388 + 458TIP3 H223394 1.677 2.654 7.807 0.2013 0.3945 0.2058 + 459TIP3 OH223395 2.314 5.258 0.971 0.2648 0.0478 -0.7559 + 459TIP3 H123396 2.289 5.347 0.946 0.2332 0.4558 0.6802 + 459TIP3 H223397 2.269 5.242 1.054 0.5742 -1.1693 -0.8038 + 460TIP3 OH223398 0.972 6.866 0.278 0.5767 0.0552 -0.3169 + 460TIP3 H123399 1.026 6.874 0.200 1.4655 0.5681 0.3343 + 460TIP3 H223400 0.908 6.798 0.256 -0.4121 1.4825 -2.1671 + 461TIP3 OH223401 0.030 6.690 1.160 0.1665 0.3025 -0.0066 + 461TIP3 H123402 0.086 6.612 1.157 -0.3182 -0.0199 -1.0583 + 461TIP3 H223403 -0.049 6.665 1.112 -0.2640 1.2330 0.1972 + 462TIP3 OH223404 0.033 3.285 2.333 -0.4261 0.9544 -0.1740 + 462TIP3 H123405 0.037 3.298 2.427 1.7017 0.9658 -0.2181 + 462TIP3 H223406 0.007 3.193 2.322 0.9116 0.4902 0.4626 + 463TIP3 OH223407 1.902 7.252 0.255 0.2200 -0.5945 0.4317 + 463TIP3 H123408 1.854 7.229 0.176 0.6719 1.7749 -0.6142 + 463TIP3 H223409 1.835 7.260 0.323 -0.1384 -2.9181 0.4201 + 464TIP3 OH223410 2.449 3.302 7.299 -0.2329 -0.1359 -0.2268 + 464TIP3 H123411 2.430 3.233 7.235 -0.7006 0.7335 -1.0634 + 464TIP3 H223412 2.526 3.347 7.263 -0.2817 0.1323 0.0015 + 465TIP3 OH223413 4.898 4.162 7.909 -0.0557 -0.0616 0.5734 + 465TIP3 H123414 4.916 4.167 7.815 0.6457 1.5389 0.7536 + 465TIP3 H223415 4.971 4.113 7.945 -0.2954 -0.6294 0.3058 + 466TIP3 OH223416 7.570 5.810 1.103 -0.1543 0.1472 -0.2396 + 466TIP3 H123417 7.638 5.866 1.139 -0.2238 -2.0036 3.8963 + 466TIP3 H223418 7.614 5.728 1.081 -1.0418 -0.6145 0.6896 + 467TIP3 OH223419 1.905 6.875 7.612 -0.8483 1.0169 -0.3289 + 467TIP3 H123420 1.872 6.789 7.589 -0.2478 1.0542 -1.4293 + 467TIP3 H223421 1.849 6.905 7.683 -1.1075 -0.2416 0.0144 + 468TIP3 OH223422 2.020 4.491 2.282 0.4705 -0.2997 0.3519 + 468TIP3 H123423 2.096 4.510 2.336 -0.1037 -1.8110 1.7614 + 468TIP3 H223424 1.946 4.494 2.343 -0.6506 1.1885 -0.9896 + 469TIP3 OH223425 0.714 0.874 3.407 -0.2141 0.0572 0.2113 + 469TIP3 H123426 0.768 0.943 3.368 0.7126 -0.3659 0.7045 + 469TIP3 H223427 0.624 0.902 3.392 0.1473 1.1635 0.0449 + 470TIP3 OH223428 5.537 5.263 2.371 0.3364 -0.2283 0.5118 + 470TIP3 H123429 5.626 5.230 2.380 0.4273 -0.3569 -0.6815 + 470TIP3 H223430 5.502 5.264 2.460 0.8723 -1.9983 0.7732 + 471TIP3 OH223431 1.369 0.789 7.781 -0.4786 -0.1963 0.4084 + 471TIP3 H123432 1.313 0.828 7.848 -0.3640 -0.1049 0.4499 + 471TIP3 H223433 1.357 0.845 7.704 -1.7238 -1.1051 -0.1034 + 472TIP3 OH223434 5.042 2.206 9.423 -0.3240 -0.2305 -0.2193 + 472TIP3 H123435 4.967 2.252 9.386 -0.4042 -0.4805 -0.3716 + 472TIP3 H223436 5.027 2.207 9.518 0.3460 1.2254 -0.1014 + 473TIP3 OH223437 4.437 3.976 2.033 -0.4431 0.1306 -0.2396 + 473TIP3 H123438 4.455 3.912 2.103 -1.7051 -0.0875 -0.0958 + 473TIP3 H223439 4.457 3.929 1.952 0.5718 0.2292 -0.0640 + 474TIP3 OH223440 1.169 3.840 1.307 0.7505 0.3218 -0.2599 + 474TIP3 H123441 1.081 3.812 1.281 1.2973 -1.9969 0.1091 + 474TIP3 H223442 1.214 3.857 1.225 0.1311 0.9785 -0.4719 + 475TIP3 OH223443 3.040 5.508 2.522 0.2896 0.7475 -1.0084 + 475TIP3 H123444 2.946 5.504 2.504 -0.1800 -0.6958 1.3677 + 475TIP3 H223445 3.072 5.421 2.498 0.3917 0.1907 0.9801 + 476TIP3 OH223446 2.850 4.883 0.843 0.0998 -0.1587 0.1669 + 476TIP3 H123447 2.900 4.963 0.826 -0.2119 -0.0183 -0.0883 + 476TIP3 H223448 2.910 4.812 0.820 -0.0955 0.0186 -0.9327 + 477TIP3 OH223449 6.501 6.419 9.819 0.5650 -0.0741 0.0128 + 477TIP3 H123450 6.559 6.473 9.872 0.2929 0.1113 0.1244 + 477TIP3 H223451 6.555 6.392 9.744 0.4757 0.9912 -0.4498 + 478TIP3 OH223452 0.500 6.732 8.771 -0.4093 0.5556 0.4638 + 478TIP3 H123453 0.430 6.793 8.749 -2.5688 -1.8663 0.0317 + 478TIP3 H223454 0.563 6.740 8.700 -1.2389 1.4307 -0.1982 + 479TIP3 OH223455 5.591 3.906 8.956 0.1619 -0.1307 0.4018 + 479TIP3 H123456 5.548 3.878 8.875 1.4065 2.0577 -1.1304 + 479TIP3 H223457 5.658 3.839 8.971 -0.5983 -0.9865 0.0738 + 480TIP3 OH223458 2.745 0.117 1.527 0.2433 -0.4037 -0.4314 + 480TIP3 H123459 2.804 0.191 1.511 0.0171 -0.2198 -0.4094 + 480TIP3 H223460 2.793 0.041 1.493 0.4021 -0.2247 -0.6117 + 481TIP3 OH223461 7.367 7.445 9.606 0.3695 -0.9890 -0.0595 + 481TIP3 H123462 7.291 7.482 9.652 -0.1475 -1.2739 -0.6739 + 481TIP3 H223463 7.393 7.513 9.544 0.6372 -0.8834 0.1646 + 482TIP3 OH223464 1.593 4.292 1.464 0.3707 0.0816 -0.5424 + 482TIP3 H123465 1.628 4.237 1.534 1.2743 1.5468 0.1980 + 482TIP3 H223466 1.529 4.236 1.419 0.0296 -1.0053 1.2133 + 483TIP3 OH223467 0.479 2.493 8.901 0.5031 0.1227 0.1428 + 483TIP3 H123468 0.555 2.502 8.959 0.2136 1.4217 0.3656 + 483TIP3 H223469 0.513 2.451 8.822 1.0260 -1.1246 1.0051 + 484TIP3 OH223470 5.039 6.106 0.613 0.0872 0.6953 0.4798 + 484TIP3 H123471 5.027 6.028 0.558 -2.3950 1.8275 -0.7376 + 484TIP3 H223472 4.988 6.086 0.692 -0.8128 1.1447 0.0351 + 485TIP3 OH223473 5.374 6.128 9.987 0.9348 -0.2177 -0.0652 + 485TIP3 H123474 5.415 6.214 9.978 2.2167 -0.8570 -0.5748 + 485TIP3 H223475 5.445 6.066 9.972 0.2962 -1.3892 1.4661 + 486TIP3 OH223476 1.687 3.701 8.539 -0.3388 -0.7022 -0.0441 + 486TIP3 H123477 1.709 3.694 8.446 0.2407 0.3961 -0.0088 + 486TIP3 H223478 1.592 3.700 8.542 -0.3775 0.2396 -0.7532 + 487TIP3 OH223479 0.499 6.859 7.437 1.1287 -0.2214 -0.2229 + 487TIP3 H123480 0.592 6.883 7.426 0.9140 0.6771 -0.1711 + 487TIP3 H223481 0.458 6.887 7.355 1.2722 -2.6837 -1.2200 + 488TIP3 OH223482 6.883 0.124 9.424 0.0623 0.1280 0.2163 + 488TIP3 H123483 6.897 0.071 9.503 0.9711 0.2434 0.1416 + 488TIP3 H223484 6.969 0.161 9.404 -0.4197 1.1043 -0.1192 + 489TIP3 OH223485 4.825 3.519 8.108 0.2213 -0.5164 0.1296 + 489TIP3 H123486 4.778 3.596 8.139 1.3972 -0.0901 0.9268 + 489TIP3 H223487 4.912 3.527 8.147 1.0982 -1.0661 -1.6168 + 490TIP3 OH223488 0.609 5.762 0.180 -0.4408 0.3709 0.8472 + 490TIP3 H123489 0.657 5.679 0.178 -1.2505 -0.1280 1.2467 + 490TIP3 H223490 0.606 5.790 0.088 -0.9942 -0.5547 0.5612 + 491TIP3 OH223491 2.133 6.623 2.286 0.8111 -0.1285 0.5549 + 491TIP3 H123492 2.052 6.675 2.281 0.6169 -0.5427 -1.0675 + 491TIP3 H223493 2.122 6.570 2.365 0.1946 0.9457 1.2163 + 492TIP3 OH223494 1.323 0.453 9.278 -0.2800 0.1623 -0.0302 + 492TIP3 H123495 1.338 0.375 9.332 3.0249 1.4079 1.1189 + 492TIP3 H223496 1.352 0.426 9.191 -0.2178 -0.2142 0.1020 + 493TIP3 OH223497 2.536 0.178 1.268 -0.6387 0.2822 0.2108 + 493TIP3 H123498 2.627 0.208 1.273 -0.6249 0.1715 0.5830 + 493TIP3 H223499 2.484 0.259 1.265 -0.6861 0.4012 2.4554 + 494TIP3 OH223500 2.057 5.053 1.315 -0.6049 -0.0449 0.3356 + 494TIP3 H123501 2.078 5.018 1.401 -0.6329 0.3742 0.5167 + 494TIP3 H223502 2.045 4.976 1.259 0.4666 -0.3116 0.4518 + 495TIP3 OH223503 3.856 2.927 8.002 0.5779 -0.6665 0.0050 + 495TIP3 H123504 3.921 2.964 8.062 -0.0530 -0.2994 0.4779 + 495TIP3 H223505 3.772 2.959 8.035 0.1834 -0.8383 -0.8097 + 496TIP3 OH223506 6.660 1.430 1.953 0.3339 0.1716 -0.3010 + 496TIP3 H123507 6.740 1.416 2.003 0.5282 -0.8071 -0.8439 + 496TIP3 H223508 6.609 1.350 1.968 0.1551 0.1101 -1.1979 + 497TIP3 OH223509 1.124 6.555 7.875 -0.5912 0.3065 0.1176 + 497TIP3 H123510 1.151 6.646 7.866 -0.4919 0.2280 -0.3926 + 497TIP3 H223511 1.142 6.534 7.967 0.4479 0.4526 -0.0431 + 498TIP3 OH223512 1.407 2.138 8.128 0.4267 0.3312 0.0262 + 498TIP3 H123513 1.407 2.139 8.224 0.5972 -1.2523 0.0673 + 498TIP3 H223514 1.394 2.046 8.105 2.4106 0.3476 -1.4536 + 499TIP3 OH223515 3.386 0.002 1.922 0.1253 0.2482 0.3062 + 499TIP3 H123516 3.323 0.061 1.964 -1.0465 -0.7233 -0.0316 + 499TIP3 H223517 3.432 0.058 1.859 -2.6399 0.3819 -1.7806 + 500TIP3 OH223518 5.966 7.322 1.839 0.0119 0.5187 0.5134 + 500TIP3 H123519 5.946 7.241 1.886 -0.5563 -0.0050 -0.5961 + 500TIP3 H223520 6.059 7.337 1.856 0.4782 -1.1109 -0.3306 + 501TIP3 OH223521 2.685 4.380 0.147 -0.4323 -0.1307 -0.3863 + 501TIP3 H123522 2.778 4.402 0.140 -0.2329 -0.7455 0.2060 + 501TIP3 H223523 2.640 4.449 0.099 0.2783 0.6096 -0.0095 + 502TIP3 OH223524 7.000 4.556 1.708 0.2872 0.4343 0.0162 + 502TIP3 H123525 7.042 4.642 1.712 1.6057 -0.2090 0.6036 + 502TIP3 H223526 6.963 4.542 1.795 -2.3900 1.5410 -0.8426 + 503TIP3 OH223527 5.461 4.919 2.384 0.6507 -0.1369 0.9688 + 503TIP3 H123528 5.475 4.859 2.457 0.3986 0.0755 1.1946 + 503TIP3 H223529 5.389 4.976 2.413 -1.0738 -1.5351 -0.3691 + 504TIP3 OH223530 2.382 4.610 7.408 -0.2512 0.0432 -0.6555 + 504TIP3 H123531 2.291 4.596 7.381 -0.1996 1.9709 -2.0734 + 504TIP3 H223532 2.430 4.622 7.326 0.7003 1.9917 0.1115 + 505TIP3 OH223533 3.471 2.107 1.016 -0.1405 0.3054 -0.5017 + 505TIP3 H123534 3.531 2.157 0.960 -1.3040 1.0202 -1.1398 + 505TIP3 H223535 3.470 2.019 0.978 1.2034 0.0207 0.0718 + 506TIP3 OH223536 2.822 3.947 1.329 -0.2554 -0.6633 -0.6475 + 506TIP3 H123537 2.785 4.012 1.389 0.1337 1.0067 -2.1295 + 506TIP3 H223538 2.776 3.865 1.351 0.3181 -0.2959 2.2862 + 507TIP3 OH223539 4.109 2.560 2.250 -0.4418 0.5104 -0.0377 + 507TIP3 H123540 4.114 2.465 2.246 -0.5273 0.4137 1.7214 + 507TIP3 H223541 4.016 2.580 2.246 -0.4100 0.5481 -0.6927 + 508TIP3 OH223542 3.491 3.456 1.366 -0.2997 -0.1868 0.6110 + 508TIP3 H123543 3.438 3.492 1.296 -0.7057 -1.0126 0.4856 + 508TIP3 H223544 3.580 3.453 1.330 -0.2498 0.7175 0.6432 + 509TIP3 OH223545 0.251 0.481 0.731 0.2034 -0.4606 0.0077 + 509TIP3 H123546 0.273 0.459 0.640 -1.3049 -2.1868 -0.0019 + 509TIP3 H223547 0.256 0.397 0.777 -0.2761 0.1745 1.2407 + 510TIP3 OH223548 6.294 4.194 2.942 -0.0018 0.0575 -0.3631 + 510TIP3 H123549 6.284 4.107 2.905 -0.1570 -0.1872 0.2427 + 510TIP3 H223550 6.240 4.193 3.021 0.5085 0.4893 -0.0001 + 511TIP3 OH223551 5.096 7.248 1.007 0.5228 0.2963 0.0793 + 511TIP3 H123552 5.025 7.293 1.052 -0.3038 0.4711 -1.3205 + 511TIP3 H223553 5.158 7.318 0.985 -1.2524 1.1131 -3.0205 + 512TIP3 OH223554 6.329 3.394 8.208 -0.6851 0.5329 -0.2983 + 512TIP3 H123555 6.334 3.318 8.150 -1.8461 -0.5057 0.8998 + 512TIP3 H223556 6.264 3.451 8.167 1.7619 1.9869 -2.3657 + 513TIP3 OH223557 0.197 0.630 1.047 0.2198 0.2634 -0.0204 + 513TIP3 H123558 0.177 0.562 0.983 -0.9611 0.1497 0.4387 + 513TIP3 H223559 0.114 0.675 1.061 0.6613 0.8643 0.7633 + 514TIP3 OH223560 2.060 2.240 2.963 -0.3986 -0.2472 -0.3253 + 514TIP3 H123561 2.104 2.156 2.974 -0.7193 -0.5293 -1.1365 + 514TIP3 H223562 1.975 2.218 2.925 -0.0618 0.5139 -1.5926 + 515TIP3 OH223563 1.199 2.371 0.904 -0.5214 0.6497 -0.3872 + 515TIP3 H123564 1.277 2.412 0.867 0.1106 1.0931 1.3529 + 515TIP3 H223565 1.214 2.370 0.999 -1.9469 -0.6737 -0.1217 + 516TIP3 OH223566 7.254 5.596 9.341 0.0731 0.1551 0.2519 + 516TIP3 H123567 7.335 5.546 9.346 0.2388 0.4891 1.1500 + 516TIP3 H223568 7.184 5.530 9.343 0.2846 -0.2700 -2.2668 + 517TIP3 OH223569 1.665 3.231 8.335 0.3917 -0.0264 -0.0712 + 517TIP3 H123570 1.752 3.270 8.346 -0.1490 1.0156 0.5737 + 517TIP3 H223571 1.604 3.301 8.357 -0.6212 -0.7780 -0.4356 + 518TIP3 OH223572 0.551 4.323 2.310 -0.2296 1.1009 -0.1521 + 518TIP3 H123573 0.633 4.279 2.334 -1.3254 -1.6945 -1.1036 + 518TIP3 H223574 0.531 4.377 2.386 2.2217 1.5177 0.3052 + 519TIP3 OH223575 2.461 7.091 0.383 -0.2968 0.1594 -0.1967 + 519TIP3 H123576 2.534 7.103 0.322 0.7978 2.2378 1.3873 + 519TIP3 H223577 2.476 7.005 0.422 0.0503 -0.3675 -1.4416 + 520TIP3 OH223578 5.820 1.818 2.084 -0.3285 0.0769 0.3589 + 520TIP3 H123579 5.872 1.765 2.023 0.1489 1.9298 -0.9596 + 520TIP3 H223580 5.734 1.824 2.043 -0.5065 -0.0358 0.7146 + 521TIP3 OH223581 4.797 1.944 2.851 0.1769 -0.1746 0.1700 + 521TIP3 H123582 4.756 1.943 2.938 -2.4994 -0.2256 -0.9876 + 521TIP3 H223583 4.821 1.853 2.835 -0.0654 -0.3113 0.5403 + 522TIP3 OH223584 0.216 0.551 8.216 0.1641 0.6431 -0.0905 + 522TIP3 H123585 0.210 0.492 8.291 0.2986 -0.4442 -0.9097 + 522TIP3 H223586 0.197 0.637 8.252 0.2885 0.1513 1.2000 + 523TIP3 OH223587 2.042 6.051 9.284 -0.3966 0.3485 0.2992 + 523TIP3 H123588 2.077 6.099 9.208 -0.4993 0.9605 0.6278 + 523TIP3 H223589 2.119 6.016 9.328 -0.3011 0.3961 0.1710 + 524TIP3 OH223590 1.751 3.777 7.330 -0.6037 0.4591 -0.0861 + 524TIP3 H123591 1.667 3.751 7.291 -1.1492 0.0575 1.2991 + 524TIP3 H223592 1.728 3.807 7.418 0.9795 -2.3502 1.4294 + 525TIP3 OH223593 2.632 5.851 2.089 0.0516 0.4788 -0.1937 + 525TIP3 H123594 2.641 5.829 2.181 0.8388 2.1811 0.1617 + 525TIP3 H223595 2.549 5.899 2.083 0.9674 2.1616 0.0265 + 526TIP3 OH223596 2.063 6.624 9.919 -0.7941 0.5450 -0.3146 + 526TIP3 H123597 2.065 6.704 9.971 -0.4862 2.3996 -2.9782 + 526TIP3 H223598 2.006 6.645 9.845 -1.1240 -1.9129 -0.8376 + 527TIP3 OH223599 2.831 1.420 8.410 -0.4691 -0.6909 -0.0220 + 527TIP3 H123600 2.828 1.330 8.381 -0.7357 0.1791 -2.9588 + 527TIP3 H223601 2.921 1.448 8.394 -0.5053 -0.2795 0.4295 + 528TIP3 OH223602 1.203 4.509 2.866 0.2110 -0.3948 -0.3375 + 528TIP3 H123603 1.237 4.513 2.956 -0.1233 0.8324 -0.2524 + 528TIP3 H223604 1.125 4.455 2.872 0.6359 -0.9855 -0.0417 + 529TIP3 OH223605 2.802 3.114 8.246 0.7778 -0.1137 -0.0526 + 529TIP3 H123606 2.801 3.052 8.173 1.4734 0.7377 -0.8131 + 529TIP3 H223607 2.888 3.102 8.286 0.2424 -0.8678 0.9056 + 530TIP3 OH223608 5.698 7.145 1.130 0.3500 -0.2459 0.1690 + 530TIP3 H123609 5.605 7.155 1.109 0.2851 -1.0509 0.0529 + 530TIP3 H223610 5.720 7.058 1.098 1.4796 0.4418 -0.9932 + 531TIP3 OH223611 0.086 3.741 8.514 0.7819 -0.3164 0.0114 + 531TIP3 H123612 0.110 3.684 8.588 -0.8375 0.3279 1.1063 + 531TIP3 H223613 0.153 3.809 8.513 2.4476 -1.9148 -0.9802 + 532TIP3 OH223614 3.803 1.954 1.071 -0.2277 -0.3643 -0.0878 + 532TIP3 H123615 3.817 1.877 1.126 0.1124 0.9822 1.8179 + 532TIP3 H223616 3.774 2.022 1.132 -0.7164 0.9703 -1.7336 + 533TIP3 OH223617 4.195 5.787 1.936 -0.2796 -0.5639 -0.2494 + 533TIP3 H123618 4.245 5.868 1.925 -0.9631 -0.1323 -0.1940 + 533TIP3 H223619 4.260 5.718 1.925 0.4421 0.0013 0.4039 + 534TIP3 OH223620 7.379 2.184 9.192 -0.4019 -0.0378 -0.6730 + 534TIP3 H123621 7.458 2.197 9.139 -0.2334 2.3001 0.0205 + 534TIP3 H223622 7.365 2.089 9.192 1.1177 -0.3284 -2.6379 + 535TIP3 OH223623 2.498 0.851 7.810 -0.1913 0.0366 -0.0003 + 535TIP3 H123624 2.405 0.853 7.831 -0.3722 -1.1185 -0.6386 + 535TIP3 H223625 2.510 0.922 7.746 -0.5737 0.3551 0.2813 + 536TIP3 OH223626 0.428 4.621 6.958 0.0713 0.1429 0.2107 + 536TIP3 H123627 0.459 4.680 6.888 -1.6968 1.5777 0.5673 + 536TIP3 H223628 0.500 4.619 7.021 0.1719 2.0561 0.2232 + 537TIP3 OH223629 2.759 0.615 1.609 -0.6577 0.1207 0.1728 + 537TIP3 H123630 2.734 0.558 1.682 -0.5249 0.3274 0.3800 + 537TIP3 H223631 2.698 0.689 1.616 -1.7300 -0.6175 -0.8946 + 538TIP3 OH223632 7.402 3.159 0.866 -0.6967 0.1002 -0.3416 + 538TIP3 H123633 7.333 3.215 0.902 -0.1930 1.1761 -0.9862 + 538TIP3 H223634 7.433 3.206 0.788 -0.1526 -1.0188 -0.8257 + 539TIP3 OH223635 2.714 6.973 0.125 -0.3862 -0.8528 0.1206 + 539TIP3 H123636 2.767 7.003 0.199 0.1952 0.4900 -0.7841 + 539TIP3 H223637 2.681 7.054 0.085 -1.5860 -1.5943 -0.4384 + 540TIP3 OH223638 3.596 5.950 0.046 0.1471 -0.1214 0.5738 + 540TIP3 H123639 3.651 6.027 0.029 -0.0516 -0.3356 -1.3080 + 540TIP3 H223640 3.515 5.986 0.083 -0.3015 0.7264 -1.1108 + 541TIP3 OH223641 5.717 0.604 8.797 -0.2397 0.2499 0.2502 + 541TIP3 H123642 5.669 0.682 8.770 2.4591 1.4923 -1.4426 + 541TIP3 H223643 5.711 0.545 8.721 0.5437 0.2832 0.1478 + 542TIP3 OH223644 2.767 4.853 9.596 0.1491 0.2932 -0.5667 + 542TIP3 H123645 2.764 4.927 9.536 1.3748 0.8117 -0.0281 + 542TIP3 H223646 2.798 4.891 9.679 -1.8453 -0.3186 0.5425 + 543TIP3 OH223647 0.745 1.578 2.778 -0.1009 0.9874 0.1938 + 543TIP3 H123648 0.745 1.511 2.847 0.5093 -0.2335 -0.9587 + 543TIP3 H223649 0.835 1.612 2.778 -0.2968 1.5139 0.4855 + 544TIP3 OH223650 6.155 0.634 6.894 -0.6760 -0.0724 0.0366 + 544TIP3 H123651 6.250 0.632 6.906 -0.5577 -0.8031 -0.9484 + 544TIP3 H223652 6.133 0.727 6.901 0.0376 0.0638 0.7403 + 545TIP3 OH223653 3.345 1.774 8.490 0.2668 -0.0125 0.1262 + 545TIP3 H123654 3.368 1.850 8.437 0.3156 -0.6722 -0.8216 + 545TIP3 H223655 3.371 1.698 8.437 0.7054 -0.6959 1.2639 + 546TIP3 OH223656 2.624 5.063 8.041 0.1520 0.1872 -0.3106 + 546TIP3 H123657 2.575 5.058 8.124 0.6446 -1.0995 -0.0677 + 546TIP3 H223658 2.689 4.994 8.048 0.5664 0.4280 -1.5578 + 547TIP3 OH223659 4.785 1.669 1.385 0.1432 0.2034 0.1149 + 547TIP3 H123660 4.845 1.631 1.449 2.5523 1.5122 -1.1927 + 547TIP3 H223661 4.765 1.756 1.420 1.3414 0.8605 -0.7255 + 548TIP3 OH223662 6.894 3.220 8.336 0.1942 -0.1393 0.2832 + 548TIP3 H123663 6.943 3.275 8.397 0.9734 -1.6867 1.1262 + 548TIP3 H223664 6.834 3.280 8.292 0.9230 1.3425 1.2245 + 549TIP3 OH223665 1.944 4.567 2.715 -0.3675 -0.3087 -0.0722 + 549TIP3 H123666 1.975 4.479 2.736 0.6791 0.1236 0.2360 + 549TIP3 H223667 1.856 4.553 2.679 -0.3430 -1.4474 0.2659 + 550TIP3 OH223668 2.514 5.778 1.600 0.1946 -0.2893 0.5182 + 550TIP3 H123669 2.609 5.777 1.599 0.2611 -1.1232 2.6910 + 550TIP3 H223670 2.490 5.870 1.589 1.2450 -0.0283 0.3600 + 551TIP3 OH223671 3.887 0.647 7.946 0.5181 0.2591 0.7474 + 551TIP3 H123672 3.902 0.705 7.872 -0.2806 1.9649 1.8658 + 551TIP3 H223673 3.792 0.641 7.953 0.5754 0.3742 1.8091 + 552TIP3 OH223674 2.804 6.079 1.166 0.2406 0.1703 0.4223 + 552TIP3 H123675 2.859 6.141 1.213 -1.6739 1.2381 1.3885 + 552TIP3 H223676 2.737 6.053 1.230 0.5359 -2.3215 -0.2070 + 553TIP3 OH223677 4.065 1.957 8.941 0.6495 0.0384 0.3754 + 553TIP3 H123678 4.006 2.032 8.945 1.3920 0.7961 -1.7038 + 553TIP3 H223679 4.027 1.900 8.874 2.9118 1.2199 -2.0682 + 554TIP3 OH223680 2.063 0.597 0.717 0.5742 0.2865 0.3519 + 554TIP3 H123681 2.110 0.658 0.660 3.0819 -0.2215 1.7584 + 554TIP3 H223682 2.006 0.548 0.657 -0.2625 2.7648 -1.0489 + 555TIP3 OH223683 2.767 4.207 7.051 -0.5401 -0.1354 0.8838 + 555TIP3 H123684 2.856 4.223 7.022 -0.8376 1.0432 0.5825 + 555TIP3 H223685 2.712 4.255 6.989 -1.3682 -0.5049 1.3114 + 556TIP3 OH223686 5.275 1.394 9.007 -0.3994 -0.0047 0.3850 + 556TIP3 H123687 5.331 1.470 9.022 0.2828 -0.4502 0.1092 + 556TIP3 H223688 5.187 1.431 8.994 -0.0692 0.7325 0.2392 + 557TIP3 OH223689 6.402 3.332 9.043 0.2630 -0.5679 0.7143 + 557TIP3 H123690 6.478 3.388 9.030 0.7099 -1.0135 1.3783 + 557TIP3 H223691 6.437 3.243 9.043 -0.6423 -1.0400 -2.1042 + 558TIP3 OH223692 6.972 6.691 3.139 -0.0166 -0.2266 -0.9224 + 558TIP3 H123693 7.051 6.643 3.163 -0.2915 -1.0736 -1.6653 + 558TIP3 H223694 6.973 6.768 3.195 1.6721 0.1053 -1.3491 + 559TIP3 OH223695 0.233 0.370 0.474 -0.3774 1.0161 -0.3423 + 559TIP3 H123696 0.270 0.406 0.394 -0.6199 1.1360 -0.4035 + 559TIP3 H223697 0.138 0.370 0.459 -0.3984 0.6417 -0.2204 + 560TIP3 OH223698 3.274 3.289 9.307 -0.2114 -0.1957 0.1707 + 560TIP3 H123699 3.327 3.209 9.308 -0.5315 -0.4521 2.4817 + 560TIP3 H223700 3.336 3.359 9.326 -0.3369 -0.2266 0.7090 + 561TIP3 OH223701 6.817 1.277 1.013 0.3183 0.5155 0.0867 + 561TIP3 H123702 6.725 1.293 0.994 -0.0364 -2.2317 -1.0326 + 561TIP3 H223703 6.854 1.364 1.030 -2.4807 1.6790 0.7905 + 562TIP3 OH223704 1.000 2.907 8.859 -0.1915 -0.1603 -0.0069 + 562TIP3 H123705 0.980 2.971 8.927 0.6022 0.0809 0.0130 + 562TIP3 H223706 0.924 2.908 8.801 -0.4431 0.3526 0.3325 + 563TIP3 OH223707 0.426 2.357 7.157 0.5767 -0.4393 0.0023 + 563TIP3 H123708 0.460 2.414 7.226 0.0317 -1.9696 1.6071 + 563TIP3 H223709 0.500 2.347 7.096 1.0852 0.9203 0.3542 + 564TIP3 OH223710 0.158 0.678 6.917 0.0219 0.0560 0.5030 + 564TIP3 H123711 0.078 0.648 6.960 0.3037 0.6308 1.4387 + 564TIP3 H223712 0.216 0.603 6.918 0.3056 0.2858 1.8119 + 565TIP3 OH223713 2.173 0.139 8.070 -0.3186 -0.4764 0.8740 + 565TIP3 H123714 2.087 0.181 8.060 0.9824 2.5432 1.0047 + 565TIP3 H223715 2.198 0.112 7.982 -1.2593 -1.1117 0.7930 + 566TIP3 OH223716 5.818 7.009 0.382 -0.0483 0.7048 0.2082 + 566TIP3 H123717 5.899 6.960 0.368 0.0240 1.1648 -1.1464 + 566TIP3 H223718 5.846 7.100 0.395 -0.3598 1.0775 -1.4289 + 567TIP3 OH223719 1.100 3.646 7.184 -0.2395 0.0612 -0.1773 + 567TIP3 H123720 1.123 3.722 7.130 -0.2352 -0.6835 -1.2726 + 567TIP3 H223721 1.169 3.642 7.250 0.4169 0.3311 -0.8301 + 568TIP3 OH223722 3.140 6.743 2.298 0.2841 0.7398 0.3449 + 568TIP3 H123723 3.208 6.810 2.294 1.4682 -0.3756 1.0520 + 568TIP3 H223724 3.077 6.777 2.361 2.3011 0.0126 2.9229 + 569TIP3 OH223725 6.697 2.612 9.427 0.3143 -0.6894 -0.1459 + 569TIP3 H123726 6.742 2.528 9.427 -1.0843 -1.4838 -0.4012 + 569TIP3 H223727 6.743 2.665 9.492 1.2578 -1.6263 -0.0273 + 570TIP3 OH223728 4.210 3.786 7.200 0.1867 -0.7720 -0.0154 + 570TIP3 H123729 4.267 3.733 7.144 0.3917 -2.6960 1.8579 + 570TIP3 H223730 4.157 3.721 7.247 0.0011 0.7087 1.9523 + 571TIP3 OH223731 5.119 2.450 0.658 -0.0073 -0.0581 0.0098 + 571TIP3 H123732 5.029 2.437 0.689 0.3323 -0.4817 0.8812 + 571TIP3 H223733 5.170 2.459 0.739 0.6891 0.4703 -0.4848 + 572TIP3 OH223734 1.422 5.566 8.613 0.5961 0.4422 -0.0633 + 572TIP3 H123735 1.436 5.578 8.707 0.3593 0.5370 -0.0396 + 572TIP3 H223736 1.440 5.653 8.575 6.2155 -0.6285 -0.8265 + 573TIP3 OH223737 0.391 2.549 9.261 0.3527 -0.3197 0.4746 + 573TIP3 H123738 0.346 2.566 9.178 -1.0468 0.1992 1.3064 + 573TIP3 H223739 0.464 2.492 9.237 -0.2274 -0.4704 -1.0662 + 574TIP3 OH223740 5.914 4.363 8.343 0.4002 -0.3884 -0.3989 + 574TIP3 H123741 5.973 4.292 8.364 -0.3279 -1.6968 -2.5041 + 574TIP3 H223742 5.842 4.354 8.406 0.1221 -1.7968 -0.8866 + 575TIP3 OH223743 1.194 7.136 2.193 0.2976 0.1937 0.2147 + 575TIP3 H123744 1.263 7.137 2.260 0.7394 0.1499 -0.2371 + 575TIP3 H223745 1.154 7.050 2.202 -0.7264 0.7635 1.5091 + 576TIP3 OH223746 1.834 2.410 1.209 -0.1672 -0.0858 -0.4387 + 576TIP3 H123747 1.833 2.314 1.200 1.0415 -0.2156 0.5303 + 576TIP3 H223748 1.826 2.425 1.303 -0.1278 0.7704 -0.5663 + 577TIP3 OH223749 5.990 6.602 8.636 0.2579 0.0692 -0.3099 + 577TIP3 H123750 6.026 6.581 8.549 -0.0366 1.8371 -0.9142 + 577TIP3 H223751 5.978 6.697 8.634 -3.2552 -0.2283 0.3254 + 578TIP3 OH223752 2.686 6.278 7.227 -0.0596 -0.4155 -0.3470 + 578TIP3 H123753 2.612 6.335 7.204 1.5534 1.3401 -1.5116 + 578TIP3 H223754 2.681 6.205 7.164 -0.1042 0.3557 -1.2611 + 579TIP3 OH223755 0.187 7.311 3.296 -0.1789 -0.0915 -0.3179 + 579TIP3 H123756 0.267 7.364 3.295 0.4761 -1.0242 -1.5010 + 579TIP3 H223757 0.184 7.273 3.384 0.3531 0.4222 -0.0701 + 580TIP3 OH223758 5.897 4.290 2.547 -0.0295 -0.1666 -0.1367 + 580TIP3 H123759 5.851 4.231 2.607 -3.0063 0.1443 -1.9524 + 580TIP3 H223760 5.982 4.248 2.533 -1.1983 -2.8660 0.3576 + 581TIP3 OH223761 0.354 7.003 1.068 0.4829 0.0278 -0.2583 + 581TIP3 H123762 0.345 6.953 1.149 0.3471 -0.2674 -0.4526 + 581TIP3 H223763 0.437 7.049 1.076 0.9084 -0.7152 -0.3432 + 582TIP3 OH223764 6.163 2.423 8.013 1.0355 -0.0655 0.1131 + 582TIP3 H123765 6.183 2.394 7.924 1.4664 0.0926 0.1525 + 582TIP3 H223766 6.119 2.348 8.053 1.3335 -0.3414 -0.0650 + 583TIP3 OH223767 5.701 7.458 7.631 0.6882 -0.4805 0.4241 + 583TIP3 H123768 5.641 7.393 7.667 2.4699 -2.0114 0.7923 + 583TIP3 H223769 5.653 7.541 7.637 -0.1752 -1.0650 3.7600 + 584TIP3 OH223770 1.701 5.171 8.218 0.5631 0.1060 0.2949 + 584TIP3 H123771 1.748 5.174 8.302 2.1912 0.2463 -0.5953 + 584TIP3 H223772 1.720 5.255 8.177 0.1757 -0.1622 -0.4483 + 585TIP3 OH223773 4.500 4.474 1.058 -0.3690 -0.1292 -0.3441 + 585TIP3 H123774 4.456 4.541 1.006 0.1636 0.5648 0.0820 + 585TIP3 H223775 4.546 4.523 1.126 -0.6517 -0.9882 0.4857 + 586TIP3 OH223776 1.090 6.332 1.364 -0.1694 0.2663 -0.0774 + 586TIP3 H123777 1.057 6.317 1.276 -0.3938 -2.1573 0.3520 + 586TIP3 H223778 1.046 6.266 1.418 0.5266 1.2002 1.7190 + 587TIP3 OH223779 6.990 4.935 7.677 0.5042 0.3565 0.4379 + 587TIP3 H123780 7.053 4.882 7.628 -1.3127 0.6828 -2.5087 + 587TIP3 H223781 7.037 5.015 7.697 1.1635 0.5503 -1.5844 + 588TIP3 OH223782 3.939 1.912 7.576 -0.1221 -0.2974 0.0217 + 588TIP3 H123783 3.944 1.980 7.509 -1.7149 -0.1226 0.0390 + 588TIP3 H223784 3.945 1.830 7.527 -2.0120 -0.1948 -0.4954 + 589TIP3 OH223785 3.381 3.913 8.914 -0.3787 -0.7140 0.8450 + 589TIP3 H123786 3.333 3.833 8.936 -1.2889 -0.2320 0.6396 + 589TIP3 H223787 3.388 3.911 8.819 -0.2157 -0.6442 0.8541 + 590TIP3 OH223788 2.781 6.060 7.831 -0.0879 -0.1468 0.2955 + 590TIP3 H123789 2.768 5.970 7.862 0.2595 -0.1202 0.5265 + 590TIP3 H223790 2.815 6.050 7.742 1.7954 -0.3014 0.9831 + 591TIP3 OH223791 3.379 6.741 6.663 -0.3281 0.4034 0.0532 + 591TIP3 H123792 3.426 6.725 6.745 1.3886 -0.0999 -0.9666 + 591TIP3 H223793 3.325 6.817 6.681 0.1938 0.4648 1.5746 + 592TIP3 OH223794 3.293 0.203 2.154 -0.0621 0.5863 -0.1425 + 592TIP3 H123795 3.330 0.178 2.238 -0.1404 0.1760 -0.2285 + 592TIP3 H223796 3.316 0.295 2.144 -1.0545 0.9747 0.8638 + 593TIP3 OH223797 6.665 4.453 0.653 -0.1618 0.4893 -0.3767 + 593TIP3 H123798 6.754 4.464 0.620 0.2096 0.7057 0.6419 + 593TIP3 H223799 6.663 4.505 0.734 -1.1116 0.2286 -0.2184 + 594TIP3 OH223800 0.614 4.470 0.443 -0.3418 -0.0790 -0.0842 + 594TIP3 H123801 0.615 4.393 0.499 1.7680 0.1348 0.2525 + 594TIP3 H223802 0.706 4.483 0.418 -0.9297 1.1038 -1.8346 + 595TIP3 OH223803 4.005 6.872 3.047 -0.1673 0.1912 0.0866 + 595TIP3 H123804 3.978 6.963 3.032 1.0777 0.4916 -0.4599 + 595TIP3 H223805 3.946 6.821 2.991 0.1492 0.7916 -0.8205 + 596TIP3 OH223806 0.631 3.687 7.292 0.2626 -0.0144 0.1346 + 596TIP3 H123807 0.613 3.604 7.336 0.8629 -0.8972 -1.2319 + 596TIP3 H223808 0.548 3.734 7.296 -0.7039 -1.5323 -0.8203 + 597TIP3 OH223809 1.916 0.062 0.593 0.2319 0.5945 0.2864 + 597TIP3 H123810 1.914 0.086 0.500 0.5304 2.4490 0.7239 + 597TIP3 H223811 2.000 0.097 0.624 1.4333 -2.3636 0.7006 + 598TIP3 OH223812 2.379 5.786 0.721 -0.1848 0.3978 -0.2602 + 598TIP3 H123813 2.439 5.854 0.752 1.0763 -0.7052 -0.1760 + 598TIP3 H223814 2.295 5.831 0.710 1.0773 2.4677 -2.2842 + 599TIP3 OH223815 3.038 2.839 7.792 0.0557 -0.1139 -0.0143 + 599TIP3 H123816 3.078 2.895 7.725 -0.9356 2.2534 1.2588 + 599TIP3 H223817 3.109 2.820 7.853 0.2562 0.3591 -0.0949 + 600TIP3 OH223818 3.849 2.340 0.268 -0.5298 0.4314 -0.5852 + 600TIP3 H123819 3.808 2.380 0.192 0.0566 -0.3816 -1.3421 + 600TIP3 H223820 3.832 2.247 0.258 0.0244 0.2641 -0.0036 + 601TIP3 OH223821 3.286 3.878 8.043 -0.3738 0.1489 -0.2776 + 601TIP3 H123822 3.316 3.878 8.134 -1.7563 -0.2715 0.2045 + 601TIP3 H223823 3.247 3.965 8.031 0.4767 0.4795 -0.7167 + 602TIP3 OH223824 6.987 7.479 0.340 0.1730 0.5015 0.2753 + 602TIP3 H123825 7.022 7.456 0.254 -0.6175 0.1082 0.0514 + 602TIP3 H223826 7.064 7.489 0.396 0.6628 0.2358 -0.3487 + 603TIP3 OH223827 3.220 3.463 0.105 -0.2495 0.2901 -0.4103 + 603TIP3 H123828 3.135 3.420 0.093 0.4683 -1.5054 0.4459 + 603TIP3 H223829 3.266 3.447 0.023 -0.4023 0.4403 -0.5258 + 604TIP3 OH223830 0.508 5.451 0.552 -0.3900 -0.1251 -0.2118 + 604TIP3 H123831 0.562 5.449 0.631 0.6459 -2.4371 -0.8761 + 604TIP3 H223832 0.423 5.418 0.580 -0.1198 -0.6367 0.0242 + 605TIP3 OH223833 0.045 7.109 8.293 -0.3571 0.8359 1.1458 + 605TIP3 H123834 0.121 7.120 8.237 -0.9660 -0.4917 -0.0171 + 605TIP3 H223835 0.032 7.194 8.334 0.4127 1.7107 -0.3645 + 606TIP3 OH223836 5.541 1.447 0.744 0.1885 -0.3184 0.2065 + 606TIP3 H123837 5.452 1.414 0.748 -0.3844 0.9738 -0.8862 + 606TIP3 H223838 5.533 1.539 0.771 1.0763 -0.0190 -0.5018 + 607TIP3 OH223839 2.442 0.901 8.144 0.0251 0.3529 0.7588 + 607TIP3 H123840 2.372 0.858 8.095 1.1129 -1.8378 0.9756 + 607TIP3 H223841 2.464 0.979 8.093 0.3474 -1.2266 -1.6654 + 608TIP3 OH223842 5.627 1.341 9.600 0.0862 0.0196 0.7855 + 608TIP3 H123843 5.603 1.404 9.668 0.2325 1.5002 -0.4641 + 608TIP3 H223844 5.661 1.396 9.529 -0.8905 -1.4079 -0.8299 + 609TIP3 OH223845 0.507 4.974 9.242 -0.0446 -0.2945 -0.2085 + 609TIP3 H123846 0.569 5.012 9.305 1.8209 -1.3224 -1.3402 + 609TIP3 H223847 0.432 5.034 9.244 1.1083 1.2170 0.9565 + 610TIP3 OH223848 6.555 2.441 7.628 -0.0480 0.5174 0.1375 + 610TIP3 H123849 6.597 2.465 7.545 -0.5660 -0.7834 -0.5294 + 610TIP3 H223850 6.499 2.516 7.648 1.3223 1.5657 0.1901 + 611TIP3 OH223851 6.127 3.811 1.607 -0.6093 0.0765 0.2821 + 611TIP3 H123852 6.146 3.792 1.515 -1.0371 -1.0089 0.4105 + 611TIP3 H223853 6.195 3.765 1.656 -2.0793 -1.8509 0.6279 + 612TIP3 OH223854 0.862 0.040 1.414 -0.6206 -0.5721 0.1035 + 612TIP3 H123855 0.830 0.114 1.362 -0.6904 0.1312 1.1374 + 612TIP3 H223856 0.783 -0.003 1.446 -0.5998 -1.5198 -1.0482 + 613TIP3 OH223857 6.191 7.020 7.092 -0.1446 0.2616 0.2788 + 613TIP3 H123858 6.153 7.053 7.173 -0.0143 -0.5219 0.6680 + 613TIP3 H223859 6.251 6.950 7.119 -2.1668 -1.9950 -0.6173 + 614TIP3 OH223860 5.841 4.403 7.650 -0.7776 0.1609 -0.2612 + 614TIP3 H123861 5.807 4.439 7.568 -0.1309 2.4891 0.4245 + 614TIP3 H223862 5.811 4.464 7.717 0.0521 -0.8112 1.0443 + 615TIP3 OH223863 1.610 0.702 7.031 0.7995 0.1533 0.2178 + 615TIP3 H123864 1.671 0.634 7.059 2.0026 1.5522 1.1194 + 615TIP3 H223865 1.658 0.752 6.965 -0.9290 -1.2390 -2.2588 + 616TIP3 OH223866 5.030 6.852 7.894 0.7951 -0.0533 -0.1456 + 616TIP3 H123867 5.060 6.850 7.803 -1.8479 -0.0153 -1.1258 + 616TIP3 H223868 4.980 6.770 7.904 -2.6013 1.8453 -0.2083 + 617TIP3 OH223869 2.811 2.421 2.272 0.4410 -0.0141 0.1309 + 617TIP3 H123870 2.880 2.468 2.225 -0.3728 0.4418 -0.6221 + 617TIP3 H223871 2.859 2.354 2.323 1.2719 -1.6300 -2.5587 + 618TIP3 OH223872 2.261 1.757 2.298 0.1110 0.2295 -0.5015 + 618TIP3 H123873 2.207 1.726 2.226 -2.5215 1.6624 0.7010 + 618TIP3 H223874 2.300 1.677 2.335 -1.9511 -1.0349 -0.8927 + 619TIP3 OH223875 2.745 3.014 1.470 0.0265 -0.0553 0.1616 + 619TIP3 H123876 2.786 3.100 1.471 1.2355 -0.5336 -1.8184 + 619TIP3 H223877 2.681 3.018 1.399 0.0246 -0.7414 0.1130 + 620TIP3 OH223878 6.854 7.546 2.910 0.3592 0.4703 -0.0935 + 620TIP3 H123879 6.781 7.485 2.904 1.2303 -0.4848 -1.6807 + 620TIP3 H223880 6.835 7.613 2.844 0.4564 0.7276 0.1377 + 621TIP3 OH223881 0.411 6.095 9.730 0.3627 -0.0971 0.1660 + 621TIP3 H123882 0.433 6.102 9.823 0.1875 2.1020 0.0944 + 621TIP3 H223883 0.377 6.181 9.707 0.3567 -0.6097 -1.9446 + 622TIP3 OH223884 0.578 7.064 9.527 0.5280 0.1915 -0.0290 + 622TIP3 H123885 0.490 7.088 9.554 -0.2545 -1.2056 -1.1975 + 622TIP3 H223886 0.615 7.145 9.492 -0.3207 0.7634 0.3669 + 623TIP3 OH223887 2.679 5.794 0.287 -0.1521 -0.4993 -0.1680 + 623TIP3 H123888 2.671 5.889 0.276 0.7755 -0.2536 1.0418 + 623TIP3 H223889 2.622 5.775 0.362 -0.8169 -1.0125 -0.7854 + 624TIP3 OH223890 3.967 2.081 0.888 0.0683 0.0731 1.2281 + 624TIP3 H123891 3.979 2.151 0.952 1.9227 -0.4021 1.4683 + 624TIP3 H223892 3.904 2.021 0.928 -1.8862 1.7682 0.8248 + 625TIP3 OH223893 2.847 3.334 2.012 -0.3980 0.2728 0.0106 + 625TIP3 H123894 2.910 3.354 2.082 -1.1094 -0.0456 0.7628 + 625TIP3 H223895 2.762 3.353 2.051 -0.8584 -0.6883 -0.5049 + 626TIP3 OH223896 1.410 5.225 9.767 -0.2234 0.2739 0.5218 + 626TIP3 H123897 1.476 5.267 9.823 0.9812 -1.0034 0.1111 + 626TIP3 H223898 1.346 5.190 9.829 0.4848 -0.1170 1.0589 + 627TIP3 OH223899 7.541 1.754 8.107 0.0254 -0.1494 -0.0123 + 627TIP3 H123900 7.615 1.693 8.106 0.3187 0.1946 -1.5879 + 627TIP3 H223901 7.567 1.821 8.171 -0.5761 -1.9168 2.2333 + 628TIP3 OH223902 5.151 0.320 9.341 0.0814 0.5218 -0.2784 + 628TIP3 H123903 5.243 0.296 9.357 -0.4681 -0.5667 1.5579 + 628TIP3 H223904 5.137 0.301 9.248 1.5159 -0.0020 -0.4115 + 629TIP3 OH223905 6.398 5.385 0.169 -0.3033 0.4271 0.3158 + 629TIP3 H123906 6.307 5.392 0.141 -0.2783 1.9831 0.5313 + 629TIP3 H223907 6.394 5.333 0.250 -0.5000 -2.9990 -1.6868 + 630TIP3 OH223908 4.800 7.005 8.980 -0.4504 -0.2125 0.8252 + 630TIP3 H123909 4.842 6.948 9.044 0.5159 -0.0621 0.3477 + 630TIP3 H223910 4.765 7.077 9.031 -0.7303 -0.6856 1.3105 + 631TIP3 OH223911 4.654 2.970 0.600 -0.1975 -0.1357 -0.1602 + 631TIP3 H123912 4.571 2.923 0.607 0.0583 -0.5419 0.1116 + 631TIP3 H223913 4.628 3.060 0.580 -0.7088 -0.2298 0.0687 + 632TIP3 OH223914 5.656 4.106 9.691 -0.2448 0.1781 -0.4673 + 632TIP3 H123915 5.588 4.118 9.624 -0.5143 -1.8569 -0.6481 + 632TIP3 H223916 5.735 4.144 9.653 -0.6257 -0.0555 -1.5363 + 633TIP3 OH223917 3.904 7.406 1.171 0.6549 0.0365 0.3784 + 633TIP3 H123918 3.825 7.385 1.222 1.3793 -0.8586 1.1724 + 633TIP3 H223919 3.955 7.463 1.229 -0.1208 1.9960 -0.7698 + 634TIP3 OH223920 1.704 0.250 8.316 0.5673 -0.6590 -0.2199 + 634TIP3 H123921 1.643 0.314 8.279 0.6334 -1.1594 -1.2331 + 634TIP3 H223922 1.676 0.240 8.407 1.8127 2.3330 0.6182 + 635TIP3 OH223923 3.478 3.288 7.694 -0.2350 0.9387 -0.8008 + 635TIP3 H123924 3.423 3.261 7.621 -0.0452 -0.1404 -0.5634 + 635TIP3 H223925 3.444 3.239 7.769 1.1956 0.0268 -0.7011 + 636TIP3 OH223926 2.704 1.498 9.962 0.0379 -0.3338 -0.3700 + 636TIP3 H123927 2.637 1.561 9.990 1.2993 1.1565 -0.5982 + 636TIP3 H223928 2.735 1.458 10.043 1.0198 1.2269 0.0555 + 637TIP3 OH223929 3.839 5.664 3.069 0.0471 0.0066 0.0336 + 637TIP3 H123930 3.850 5.661 3.164 -2.3660 -0.2351 0.3620 + 637TIP3 H223931 3.875 5.581 3.037 -2.9777 -1.9539 1.2854 + 638TIP3 OH223932 5.085 4.596 9.199 0.2417 -0.0965 -0.9937 + 638TIP3 H123933 5.140 4.670 9.174 -0.1335 0.2721 -0.7565 + 638TIP3 H223934 5.008 4.636 9.240 0.1919 -0.6300 -0.5440 + 639TIP3 OH223935 6.590 2.330 9.560 0.1010 -0.0754 0.7557 + 639TIP3 H123936 6.661 2.337 9.497 0.4065 1.2093 1.2004 + 639TIP3 H223937 6.511 2.318 9.507 0.4811 -0.0861 0.1886 + 640TIP3 OH223938 6.487 7.303 7.817 -0.1795 0.2764 0.0899 + 640TIP3 H123939 6.485 7.276 7.909 1.3173 1.6801 0.5797 + 640TIP3 H223940 6.546 7.379 7.816 -1.2249 1.1113 -1.8215 + 641TIP3 OH223941 6.305 0.134 1.111 0.5975 0.2269 -0.1605 + 641TIP3 H123942 6.295 0.049 1.068 -1.6264 0.8595 -1.0195 + 641TIP3 H223943 6.301 0.198 1.040 -0.4401 1.1670 0.6956 + 642TIP3 OH223944 2.857 7.455 7.281 -0.3472 0.5348 -0.0941 + 642TIP3 H123945 2.865 7.534 7.228 -1.8128 0.7714 0.0205 + 642TIP3 H223946 2.814 7.392 7.224 -0.4964 0.2784 0.3001 + 643TIP3 OH223947 3.248 4.286 9.991 -0.8788 0.0941 -0.1061 + 643TIP3 H123948 3.324 4.312 9.939 0.1294 -0.1083 1.2178 + 643TIP3 H223949 3.174 4.331 9.950 -0.3985 -1.2120 -2.6352 + 644TIP3 OH223950 5.138 0.308 0.235 -0.1170 0.1153 -0.3860 + 644TIP3 H123951 5.160 0.287 0.326 0.2547 -2.1207 -0.9362 + 644TIP3 H223952 5.143 0.224 0.189 1.3206 1.4178 -2.8280 + 645TIP3 OH223953 2.913 7.381 9.695 0.3894 -0.2309 0.3364 + 645TIP3 H123954 2.854 7.456 9.690 -1.0002 -1.2955 0.0435 + 645TIP3 H223955 2.903 7.336 9.611 0.2072 -1.4468 0.9845 + 646TIP3 OH223956 4.594 6.895 8.711 -0.4398 0.5688 0.3978 + 646TIP3 H123957 4.690 6.893 8.714 -0.3499 1.3613 -1.0579 + 646TIP3 H223958 4.572 6.987 8.703 -1.5251 0.7636 3.8033 + 647TIP3 OH223959 3.870 3.597 0.119 -0.2457 0.5948 -0.0898 + 647TIP3 H123960 3.824 3.641 0.190 0.6278 1.4374 -0.0193 + 647TIP3 H223961 3.902 3.516 0.157 -0.1442 0.8470 0.3705 + 648TIP3 OH223962 0.380 0.216 7.647 -0.2102 -0.1014 -0.5117 + 648TIP3 H123963 0.331 0.177 7.574 -1.4596 -1.9207 1.1580 + 648TIP3 H223964 0.312 0.249 7.706 0.7672 1.4156 -0.1864 + 649TIP3 OH223965 2.160 4.978 2.402 -0.3683 0.2786 -0.2337 + 649TIP3 H123966 2.182 4.910 2.465 -1.7532 -1.0511 -1.1153 + 649TIP3 H223967 2.108 5.042 2.452 -0.8920 -0.4247 0.1389 + 650TIP3 OH223968 3.325 5.566 9.008 0.8262 -0.2828 0.3357 + 650TIP3 H123969 3.403 5.572 9.063 1.5356 0.8832 -0.7247 + 650TIP3 H223970 3.337 5.636 8.943 -0.9648 -0.2871 -0.0314 + 651TIP3 OH223971 3.570 1.516 6.992 -0.7817 -0.0977 -0.0837 + 651TIP3 H123972 3.587 1.558 7.076 1.2751 -0.9118 -0.0424 + 651TIP3 H223973 3.478 1.490 6.996 -0.9525 0.6664 1.5481 + 652TIP3 OH223974 5.781 0.223 8.720 0.3360 -0.0895 -0.3880 + 652TIP3 H123975 5.821 0.274 8.790 2.0005 -0.2164 -1.1965 + 652TIP3 H223976 5.747 0.145 8.763 -2.9697 1.9202 1.0051 + 653TIP3 OH223977 2.015 4.696 7.343 -0.4191 0.2684 0.2453 + 653TIP3 H123978 1.932 4.690 7.297 -0.0611 0.5543 -0.4558 + 653TIP3 H223979 1.991 4.702 7.436 -1.2829 2.2329 -0.0556 + 654TIP3 OH223980 1.658 3.395 8.915 -0.1726 0.4052 0.1584 + 654TIP3 H123981 1.602 3.415 8.840 1.3764 2.3877 -0.5719 + 654TIP3 H223982 1.597 3.370 8.984 -1.7718 0.2495 -1.2400 + 655TIP3 OH223983 3.298 6.529 7.328 -0.0673 0.0572 0.3765 + 655TIP3 H123984 3.354 6.596 7.289 1.1734 -1.1646 -0.0378 + 655TIP3 H223985 3.244 6.498 7.255 -0.7638 0.7051 0.6066 + 656TIP3 OH223986 1.667 0.055 0.743 0.1573 -0.6501 0.0164 + 656TIP3 H123987 1.744 0.050 0.685 1.1678 -1.5681 1.3586 + 656TIP3 H223988 1.601 0.003 0.698 -0.5501 1.9523 -2.2753 + 657TIP3 OH223989 2.923 2.142 9.152 -0.4843 0.0398 -0.1664 + 657TIP3 H123990 2.956 2.220 9.198 0.5397 0.3782 -1.4362 + 657TIP3 H223991 2.999 2.086 9.142 -0.5603 0.2175 -1.9200 + 658TIP3 OH223992 0.458 0.501 1.134 0.3387 0.3657 0.1574 + 658TIP3 H123993 0.369 0.534 1.144 0.4877 0.9994 -0.4443 + 658TIP3 H223994 0.450 0.406 1.139 -0.7699 0.2311 -2.4718 + 659TIP3 OH223995 5.057 5.809 8.379 -0.2587 -0.2094 0.0565 + 659TIP3 H123996 5.085 5.900 8.372 -1.1530 -0.0294 -1.5984 + 659TIP3 H223997 5.118 5.770 8.442 0.1001 1.5291 0.8507 + 660TIP3 OH223998 1.824 0.503 0.299 -0.0069 0.1545 -0.2194 + 660TIP3 H123999 1.859 0.502 0.210 1.3383 0.4714 0.2760 + 660TIP3 H224000 1.802 0.594 0.315 -1.8164 -0.1477 -0.7772 + 661TIP3 OH224001 0.904 5.770 1.937 -0.1432 0.1904 0.5475 + 661TIP3 H124002 0.889 5.862 1.915 -0.3090 0.5672 2.1147 + 661TIP3 H224003 0.956 5.736 1.864 2.5307 2.3139 1.3071 + 662TIP3 OH224004 1.044 4.468 8.770 -0.4663 -0.3924 0.0425 + 662TIP3 H124005 0.962 4.505 8.740 -0.6715 -1.0399 -0.2198 + 662TIP3 H224006 1.029 4.373 8.771 0.2103 -0.5085 0.1760 + 663TIP3 OH224007 2.913 7.141 0.721 -0.2997 -0.2878 0.6121 + 663TIP3 H124008 2.925 7.199 0.797 -0.2190 -1.5423 1.5810 + 663TIP3 H224009 3.001 7.130 0.686 -0.0295 -1.2762 1.5445 + 664TIP3 OH224010 3.272 6.964 0.324 -0.0641 0.0062 0.5267 + 664TIP3 H124011 3.355 6.971 0.277 0.5702 -0.5986 1.5319 + 664TIP3 H224012 3.207 6.999 0.263 0.7657 -0.5398 -0.6971 + 665TIP3 OH224013 5.104 5.374 7.726 0.5352 0.4513 -0.4270 + 665TIP3 H124014 5.177 5.348 7.670 -0.8638 1.8879 -3.1005 + 665TIP3 H224015 5.056 5.292 7.741 0.6421 0.0876 -1.8569 + 666TIP3 OH224016 4.682 0.903 2.182 -0.4456 0.6066 0.2263 + 666TIP3 H124017 4.642 0.918 2.268 0.5840 0.8533 0.6753 + 666TIP3 H224018 4.610 0.871 2.128 -0.7629 -1.3042 1.6531 + 667TIP3 OH224019 7.559 2.258 6.583 0.1911 -0.1069 -0.4508 + 667TIP3 H124020 7.593 2.342 6.612 0.2432 0.0089 -0.8410 + 667TIP3 H224021 7.577 2.198 6.655 -0.6310 0.4063 0.2061 + 668TIP3 OH224022 6.342 5.276 2.578 0.5108 -0.0296 -0.2162 + 668TIP3 H124023 6.425 5.284 2.532 1.0898 -0.5071 0.7011 + 668TIP3 H224024 6.353 5.331 2.656 0.1423 -0.4442 0.1322 + 669TIP3 OH224025 1.103 3.696 0.078 -0.0676 -0.1351 0.1456 + 669TIP3 H124026 1.069 3.669 -0.007 -1.3002 -1.4356 1.0090 + 669TIP3 H224027 1.030 3.741 0.120 0.4417 0.2497 0.6293 + 670TIP3 OH224028 7.118 3.856 1.168 0.5938 0.0671 -0.3837 + 670TIP3 H124029 7.205 3.836 1.133 1.1172 1.9360 -0.2666 + 670TIP3 H224030 7.089 3.932 1.119 -0.4704 0.1890 0.3924 + 671TIP3 OH224031 2.039 2.138 7.901 -0.4192 -0.1981 -0.2929 + 671TIP3 H124032 2.058 2.048 7.874 1.4172 0.0301 0.1556 + 671TIP3 H224033 1.967 2.129 7.964 -0.8946 -1.2458 -0.9489 + 672TIP3 OH224034 5.348 5.466 8.986 -0.3610 -0.0116 0.3426 + 672TIP3 H124035 5.422 5.496 8.933 -0.2337 1.3069 1.2243 + 672TIP3 H224036 5.316 5.545 9.030 -1.0548 -0.8999 1.4920 + 673TIP3 OH224037 0.656 1.454 7.172 0.6819 0.0942 -0.5276 + 673TIP3 H124038 0.748 1.480 7.162 0.9776 0.0893 1.6897 + 673TIP3 H224039 0.637 1.404 7.093 2.6720 -0.1176 -0.9317 + 674TIP3 OH224040 4.914 2.745 2.349 -0.1364 -0.2557 0.0286 + 674TIP3 H124041 4.965 2.736 2.429 0.9805 1.6823 -0.3727 + 674TIP3 H224042 4.977 2.782 2.286 -1.4522 0.0013 -1.1699 + 675TIP3 OH224043 4.862 3.850 8.700 -0.0271 0.5117 -0.1087 + 675TIP3 H124044 4.775 3.862 8.739 -1.0227 -0.9916 -1.7145 + 675TIP3 H224045 4.870 3.923 8.638 -0.8559 -0.2094 -1.0984 + 676TIP3 OH224046 2.685 6.641 6.446 0.2516 0.2059 -0.2030 + 676TIP3 H124047 2.687 6.545 6.451 -0.5432 0.0933 -1.5278 + 676TIP3 H224048 2.752 6.670 6.507 -0.0572 -1.1729 0.8455 + 677TIP3 OH224049 4.174 4.954 8.407 0.2008 -0.2931 -0.0971 + 677TIP3 H124050 4.108 4.948 8.476 0.4516 1.3979 0.3227 + 677TIP3 H224051 4.164 5.042 8.371 -0.1656 -1.2213 -2.4959 + 678TIP3 OH224052 0.997 1.900 8.265 0.2583 -0.3667 -0.1497 + 678TIP3 H124053 0.994 1.850 8.183 -1.2224 0.2798 -0.5116 + 678TIP3 H224054 0.975 1.836 8.333 -0.7656 -0.4136 -0.5149 + 679TIP3 OH224055 7.088 6.993 1.055 0.1642 -0.1976 -0.0822 + 679TIP3 H124056 7.117 6.919 1.109 0.1650 0.1623 0.4155 + 679TIP3 H224057 7.157 7.058 1.064 -0.7134 0.6088 0.9960 + 680TIP3 OH224058 5.424 4.740 0.481 0.0223 0.2240 -0.7861 + 680TIP3 H124059 5.372 4.810 0.520 -0.0677 0.8819 -2.0271 + 680TIP3 H224060 5.407 4.664 0.536 -2.2344 0.4229 -1.1079 + 681TIP3 OH224061 2.923 0.762 2.005 0.0752 0.1555 0.4746 + 681TIP3 H124062 2.921 0.686 2.062 -0.2686 -0.9825 -0.9873 + 681TIP3 H224063 3.011 0.797 2.015 0.8960 -1.5960 -0.2575 + 682TIP3 OH224064 0.622 5.128 0.809 0.2450 0.3514 -0.6467 + 682TIP3 H124065 0.630 5.045 0.762 2.6403 0.8588 -1.2206 + 682TIP3 H224066 0.663 5.111 0.894 -1.4854 0.2913 0.2423 + 683TIP3 OH224067 2.970 4.015 8.216 0.3301 -0.1790 0.1570 + 683TIP3 H124068 2.943 3.924 8.205 -0.3715 0.0494 -0.0399 + 683TIP3 H224069 2.978 4.026 8.311 0.7820 -0.5445 0.1648 + 684TIP3 OH224070 6.853 2.782 7.077 -0.4803 -0.0329 -0.6394 + 684TIP3 H124071 6.874 2.689 7.071 -0.1839 0.0151 -0.3575 + 684TIP3 H224072 6.768 2.790 7.033 -1.2135 -0.6770 0.5972 + 685TIP3 OH224073 7.237 2.866 7.889 0.1084 -0.4831 -0.1835 + 685TIP3 H124074 7.254 2.905 7.974 -0.9869 -0.5498 0.0776 + 685TIP3 H224075 7.305 2.901 7.832 -0.0315 0.7260 0.3732 + 686TIP3 OH224076 7.135 2.280 7.543 -0.1154 -0.8425 0.0230 + 686TIP3 H124077 7.092 2.366 7.537 0.1269 -0.6319 1.1199 + 686TIP3 H224078 7.166 2.263 7.454 1.4622 1.0634 0.1298 + 687TIP3 OH224079 1.350 1.965 8.646 0.2926 -0.7552 0.1966 + 687TIP3 H124080 1.388 1.884 8.612 -0.2215 -0.0958 -2.1522 + 687TIP3 H224081 1.265 1.939 8.681 -0.4614 -1.0779 -1.7821 + 688TIP3 OH224082 1.275 5.853 8.128 -0.0458 0.1182 0.1394 + 688TIP3 H124083 1.258 5.943 8.099 0.2669 0.1831 0.1443 + 688TIP3 H224084 1.195 5.806 8.109 -0.1310 0.3462 -0.0826 + 689TIP3 OH224085 0.114 4.209 8.078 -0.4324 0.2687 -0.7461 + 689TIP3 H124086 0.122 4.282 8.017 0.4031 -0.3086 -1.3644 + 689TIP3 H224087 0.029 4.170 8.058 -0.5649 0.6410 -0.9136 + 690TIP3 OH224088 6.022 5.989 2.443 -0.2769 0.2017 -0.4305 + 690TIP3 H124089 6.075 5.954 2.371 0.4311 2.0244 -0.8415 + 690TIP3 H224090 5.992 5.911 2.489 3.1298 -0.9988 0.1011 + 691TIP3 OH224091 0.076 2.099 8.761 -0.1548 -0.0477 0.9728 + 691TIP3 H124092 0.008 2.151 8.718 0.3166 1.2411 1.7360 + 691TIP3 H224093 0.157 2.127 8.719 0.5989 2.7264 3.8366 + 692TIP3 OH224094 0.021 1.054 0.587 0.2424 -0.5338 -0.0628 + 692TIP3 H124095 0.014 1.033 0.680 0.6666 0.7235 0.2746 + 692TIP3 H224096 0.110 1.087 0.576 -0.6684 2.0427 -0.2920 + 693TIP3 OH224097 5.263 6.840 1.042 0.0296 0.3503 0.4613 + 693TIP3 H124098 5.259 6.915 1.102 1.5628 -0.7714 2.0849 + 693TIP3 H224099 5.349 6.847 1.001 -0.0648 -0.1917 0.1668 + 694TIP3 OH224100 5.319 1.729 8.697 -0.1527 -0.2749 0.2806 + 694TIP3 H124101 5.258 1.776 8.640 1.1870 0.6173 -0.4918 + 694TIP3 H224102 5.289 1.748 8.786 -0.9213 0.2415 -0.0818 + 695TIP3 OH224103 2.247 6.678 0.334 0.1236 -0.1497 -0.3904 + 695TIP3 H124104 2.160 6.638 0.337 0.3946 -0.7048 0.5023 + 695TIP3 H224105 2.272 6.673 0.241 -0.0303 -1.6885 -0.3762 + 696TIP3 OH224106 0.239 6.180 1.350 -0.2442 0.5360 0.5586 + 696TIP3 H124107 0.170 6.245 1.338 -0.6797 0.2434 1.4081 + 696TIP3 H224108 0.231 6.153 1.441 -0.1959 -0.8606 0.1658 + 697TIP3 OH224109 3.922 2.421 2.613 -0.3498 0.6205 -0.6793 + 697TIP3 H124110 3.996 2.435 2.672 0.0354 -1.0488 -0.7270 + 697TIP3 H224111 3.871 2.352 2.654 0.0358 -0.7358 -2.3404 + 698TIP3 OH224112 1.235 0.466 8.668 0.1770 0.3084 0.5945 + 698TIP3 H124113 1.281 0.535 8.715 0.9418 -0.1310 0.5075 + 698TIP3 H224114 1.233 0.392 8.729 1.4900 -0.3858 -0.1463 + 699TIP3 OH224115 7.526 0.292 9.012 0.1382 -0.4059 0.1948 + 699TIP3 H124116 7.474 0.215 8.990 -0.7410 0.3232 -0.3511 + 699TIP3 H224117 7.614 0.273 8.979 0.1937 -1.5686 0.9396 + 700TIP3 OH224118 1.528 2.172 8.647 0.1285 -0.5505 -0.4189 + 700TIP3 H124119 1.477 2.253 8.654 0.4152 -0.4611 0.7811 + 700TIP3 H224120 1.462 2.103 8.636 -0.0763 -0.0730 -2.6519 + 701TIP3 OH224121 0.856 2.392 2.055 0.3348 0.1433 0.1330 + 701TIP3 H124122 0.864 2.339 2.135 -0.1892 0.2869 0.2819 + 701TIP3 H224123 0.932 2.451 2.058 1.1306 -0.8362 -0.2191 + 702TIP3 OH224124 5.352 5.422 2.064 -0.2863 -0.8924 0.2021 + 702TIP3 H124125 5.298 5.373 2.126 -0.6253 1.2301 1.6534 + 702TIP3 H224126 5.408 5.355 2.024 -0.5855 -2.4474 2.2372 + 703TIP3 OH224127 0.515 4.866 8.994 0.2346 -0.2046 -0.0378 + 703TIP3 H124128 0.491 4.775 9.013 -0.8951 0.1903 0.5155 + 703TIP3 H224129 0.538 4.903 9.079 -0.7571 0.4264 -0.0337 + 704TIP3 OH224130 6.075 2.638 8.142 -0.2254 -0.0641 -0.1444 + 704TIP3 H124131 6.083 2.549 8.108 -0.0106 -0.2736 0.4438 + 704TIP3 H224132 6.130 2.690 8.083 -1.0767 -0.1572 -1.0442 + 705TIP3 OH224133 2.709 7.457 7.011 -0.2484 -0.2360 -0.2626 + 705TIP3 H124134 2.646 7.435 6.942 0.1142 -0.8533 -0.3999 + 705TIP3 H224135 2.656 7.477 7.087 -0.6008 -1.0714 -0.2883 + 706TIP3 OH224136 5.479 7.041 2.408 -0.4339 0.2334 0.1846 + 706TIP3 H124137 5.550 7.074 2.463 0.2399 0.5350 -0.8325 + 706TIP3 H224138 5.445 6.965 2.455 -0.8015 1.2854 1.6786 + 707TIP3 OH224139 3.068 6.612 7.486 -0.4665 0.0146 0.1028 + 707TIP3 H124140 3.157 6.620 7.452 -1.5295 2.1299 -2.5958 + 707TIP3 H224141 3.041 6.524 7.461 0.3118 -0.0363 -0.6346 + 708TIP3 OH224142 1.574 4.649 2.547 -0.0833 0.8579 -0.1896 + 708TIP3 H124143 1.489 4.605 2.549 -0.3014 1.2410 -0.8839 + 708TIP3 H224144 1.618 4.618 2.626 -0.6771 0.2791 -0.0725 + 709TIP3 OH224145 5.367 6.591 0.008 0.2270 -0.2267 -0.3791 + 709TIP3 H124146 5.439 6.589 0.072 -0.9745 0.3250 1.0592 + 709TIP3 H224147 5.346 6.684 -0.001 -0.2309 -0.3726 -0.8648 + 710TIP3 OH224148 3.590 4.961 2.063 -0.1691 -0.4979 -0.1103 + 710TIP3 H124149 3.575 4.881 2.115 -0.9220 -1.0293 -1.1152 + 710TIP3 H224150 3.678 4.950 2.027 -0.3832 -1.0263 -0.4886 + 711TIP3 OH224151 6.794 0.919 2.771 -0.1943 0.7042 -0.0585 + 711TIP3 H124152 6.700 0.909 2.786 -0.1343 1.2325 0.7315 + 711TIP3 H224153 6.802 0.941 2.678 -0.6157 -2.3752 -0.9488 + 712TIP3 OH224154 2.369 3.691 8.511 0.0850 -0.0304 -0.1077 + 712TIP3 H124155 2.375 3.760 8.444 -0.8868 2.7672 2.4391 + 712TIP3 H224156 2.453 3.646 8.506 1.1078 1.8679 -1.4418 + 713TIP3 OH224157 1.580 6.539 0.188 -0.4593 0.4387 0.2342 + 713TIP3 H124158 1.613 6.485 0.116 0.5787 0.8323 0.4010 + 713TIP3 H224159 1.612 6.496 0.267 -0.5972 0.6696 0.4182 + 714TIP3 OH224160 2.874 0.036 0.837 -0.0322 -0.0052 -0.5672 + 714TIP3 H124161 2.865 0.094 0.761 1.7021 -1.7362 -2.2194 + 714TIP3 H224162 2.784 0.018 0.864 -0.6545 3.0037 -0.2479 + 715TIP3 OH224163 0.447 5.613 2.438 0.3173 0.3711 -0.1190 + 715TIP3 H124164 0.448 5.608 2.534 0.2572 0.3656 -0.1189 + 715TIP3 H224165 0.372 5.668 2.417 0.6682 0.8509 -0.1433 + 716TIP3 OH224166 5.220 4.388 3.020 0.3372 0.1735 -0.7971 + 716TIP3 H124167 5.135 4.347 3.037 1.1467 -0.7440 1.5169 + 716TIP3 H224168 5.211 4.477 3.055 0.3057 0.0743 -0.5464 + 717TIP3 OH224169 7.457 4.127 9.375 0.3530 -0.2601 0.0016 + 717TIP3 H124170 7.389 4.061 9.389 1.3951 -1.7727 -1.6603 + 717TIP3 H224171 7.452 4.183 9.453 -0.6884 -2.1753 1.4080 + 718TIP3 OH224172 1.822 1.621 2.646 -0.0516 -0.3937 0.3310 + 718TIP3 H124173 1.800 1.545 2.699 -1.6880 0.8409 1.5342 + 718TIP3 H224174 1.752 1.684 2.664 0.0482 0.5945 -2.2849 + 719TIP3 OH224175 6.721 1.915 2.902 -0.8226 0.2614 0.5675 + 719TIP3 H124176 6.718 1.956 2.989 -0.4706 -0.9435 1.1751 + 719TIP3 H224177 6.642 1.946 2.858 -1.3200 0.4317 1.5486 + 720TIP3 OH224178 1.371 4.436 1.677 -0.0705 0.0769 -1.0834 + 720TIP3 H124179 1.430 4.512 1.675 1.3213 -0.9640 -1.3849 + 720TIP3 H224180 1.324 4.440 1.594 1.1101 -0.2034 -1.7904 + 721TIP3 OH224181 3.795 3.465 7.607 -0.0341 -0.3492 -0.2109 + 721TIP3 H124182 3.802 3.372 7.628 1.3086 -0.5382 -1.3731 + 721TIP3 H224183 3.701 3.479 7.591 -0.9783 -0.5455 3.9306 + 722TIP3 OH224184 2.709 6.421 7.623 0.4659 -0.1712 0.1950 + 722TIP3 H124185 2.766 6.401 7.697 0.2415 0.6803 0.6085 + 722TIP3 H224186 2.736 6.359 7.554 2.2144 0.5151 0.2223 + 723TIP3 OH224187 5.136 2.233 9.097 0.2074 -0.0691 -0.1680 + 723TIP3 H124188 5.182 2.291 9.037 3.9570 -0.0392 2.3740 + 723TIP3 H224189 5.056 2.280 9.119 -0.1490 0.9403 -3.2170 + 724TIP3 OH224190 2.078 5.375 9.836 0.7787 -0.0184 0.0600 + 724TIP3 H124191 2.136 5.347 9.906 1.7029 -0.3780 -0.8224 + 724TIP3 H224192 2.101 5.319 9.762 -2.7874 -2.4186 0.4775 + 725TIP3 OH224193 4.796 0.961 3.369 -0.2884 -0.0233 0.1048 + 725TIP3 H124194 4.827 1.031 3.426 -2.6424 -0.3705 2.0044 + 725TIP3 H224195 4.822 0.988 3.281 0.3426 2.3716 0.9448 + 726TIP3 OH224196 1.570 2.030 9.460 -0.5685 0.1839 -0.0352 + 726TIP3 H124197 1.549 1.980 9.381 -3.7416 1.5535 -0.2188 + 726TIP3 H224198 1.491 2.025 9.513 -0.8064 4.1833 0.3205 + 727TIP3 OH224199 1.524 6.382 6.444 0.4203 -0.0776 0.0833 + 727TIP3 H124200 1.602 6.327 6.450 0.5272 0.1479 0.8746 + 727TIP3 H224201 1.514 6.419 6.532 0.4723 1.3493 -0.4963 + 728TIP3 OH224202 4.757 5.497 0.704 0.3803 0.5022 0.5101 + 728TIP3 H124203 4.825 5.477 0.769 0.8648 -0.8040 -0.3521 + 728TIP3 H224204 4.744 5.414 0.658 1.9406 1.9201 -2.8203 + 729TIP3 OH224205 5.402 6.878 7.391 -0.4176 0.3581 0.1917 + 729TIP3 H124206 5.408 6.783 7.382 -0.0865 0.3046 0.9295 + 729TIP3 H224207 5.477 6.902 7.446 -0.0510 1.1394 -0.6202 + 730TIP3 OH224208 3.727 2.857 1.042 0.3933 -0.0727 -0.3164 + 730TIP3 H124209 3.688 2.807 1.114 1.4678 0.1138 0.4106 + 730TIP3 H224210 3.664 2.927 1.025 -0.8532 -1.2961 -0.9603 + 731TIP3 OH224211 2.358 1.054 9.644 -0.3007 -0.1757 0.9230 + 731TIP3 H124212 2.359 0.971 9.595 -0.4325 -0.0751 0.7465 + 731TIP3 H224213 2.413 1.037 9.720 2.4810 0.6109 -0.7829 + 732TIP3 OH224214 3.024 1.394 7.002 -0.3470 0.2610 -0.2816 + 732TIP3 H124215 2.987 1.473 7.041 1.2141 1.6950 -1.5506 + 732TIP3 H224216 3.034 1.416 6.909 1.3210 -0.9550 -0.4372 + 733TIP3 OH224217 7.253 3.365 9.448 -0.1140 -0.3867 -0.5955 + 733TIP3 H124218 7.281 3.436 9.390 -0.1794 1.4017 1.4266 + 733TIP3 H224219 7.158 3.374 9.452 -0.4139 -2.2112 -2.2248 + 734TIP3 OH224220 3.366 0.353 1.002 0.2521 -0.5223 -0.2809 + 734TIP3 H124221 3.401 0.275 1.044 -1.5511 -1.2380 -0.0261 + 734TIP3 H224222 3.441 0.412 0.993 1.6069 -2.1928 -0.2968 + 735TIP3 OH224223 5.752 2.631 8.531 0.1392 -0.4076 0.0839 + 735TIP3 H124224 5.835 2.676 8.548 1.4398 -2.6692 0.0253 + 735TIP3 H224225 5.685 2.699 8.545 1.8921 1.1633 1.3637 + 736TIP3 OH224226 5.746 3.044 7.570 -0.5181 -0.1160 -0.3199 + 736TIP3 H124227 5.774 2.965 7.523 -0.9052 0.0815 -0.8930 + 736TIP3 H224228 5.661 3.021 7.608 -0.1732 -0.2975 0.3436 + 737TIP3 OH224229 4.376 5.750 7.428 0.5249 0.2610 0.0535 + 737TIP3 H124230 4.332 5.834 7.439 -0.0893 -0.0052 -0.3578 + 737TIP3 H224231 4.469 5.771 7.438 0.3854 1.0023 -0.1205 + 738TIP3 OH224232 5.228 7.137 0.473 -0.0816 0.1023 0.0163 + 738TIP3 H124233 5.297 7.186 0.518 -0.8977 0.6025 0.7430 + 738TIP3 H224234 5.256 7.045 0.479 1.1766 0.3902 -0.8662 + 739TIP3 OH224235 6.118 7.261 2.947 0.2472 -0.0530 -0.2224 + 739TIP3 H124236 6.199 7.225 2.912 -0.8882 -1.5241 -1.4765 + 739TIP3 H224237 6.085 7.194 3.007 -0.3974 0.2012 -0.2845 + 740TIP3 OH224238 7.034 0.816 7.166 -0.2210 0.3823 0.2729 + 740TIP3 H124239 7.006 0.773 7.086 0.3058 0.9706 -0.2387 + 740TIP3 H224240 6.961 0.874 7.189 0.1594 1.2168 -0.5412 + 741TIP3 OH224241 0.717 5.186 1.643 0.7764 1.0486 0.2347 + 741TIP3 H124242 0.777 5.130 1.693 0.1572 0.3320 0.1915 + 741TIP3 H224243 0.766 5.267 1.629 1.5760 0.6329 0.5646 + 742TIP3 OH224244 1.728 4.278 7.323 0.3261 0.0186 0.2382 + 742TIP3 H124245 1.685 4.211 7.271 -0.9440 0.4474 0.6874 + 742TIP3 H224246 1.782 4.327 7.261 -1.1422 0.5110 -0.6937 + 743TIP3 OH224247 6.757 4.300 7.296 -0.5135 -0.1989 0.2045 + 743TIP3 H124248 6.721 4.309 7.384 0.0615 -2.1351 0.6896 + 743TIP3 H224249 6.722 4.216 7.264 -0.3234 0.2377 -1.2138 + 744TIP3 OH224250 3.155 0.112 9.523 0.3579 -0.3451 0.1717 + 744TIP3 H124251 3.225 0.159 9.567 0.2060 0.2990 -0.2598 + 744TIP3 H224252 3.082 0.114 9.585 0.3276 0.0673 0.1270 + 745TIP3 OH224253 2.082 0.434 7.601 0.3103 -0.1400 -0.4953 + 745TIP3 H124254 2.143 0.391 7.541 -0.7139 1.2454 -2.6279 + 745TIP3 H224255 2.002 0.445 7.551 -1.4430 -1.0270 1.9202 + 746TIP3 OH224256 4.892 0.752 2.661 -0.4346 -0.7166 -0.2137 + 746TIP3 H124257 4.939 0.674 2.633 0.4663 0.0000 -0.7957 + 746TIP3 H224258 4.831 0.722 2.728 0.7228 -1.7326 0.4220 + 747TIP3 OH224259 2.129 5.346 9.435 0.2553 0.0025 0.2597 + 747TIP3 H124260 2.050 5.368 9.486 0.3662 0.3142 0.2997 + 747TIP3 H224261 2.190 5.312 9.500 0.2631 0.0501 0.2780 + 748TIP3 OH224262 4.318 7.067 8.548 -0.0856 -0.3376 0.1618 + 748TIP3 H124263 4.285 7.138 8.493 -1.3264 -1.4035 -0.5331 + 748TIP3 H224264 4.404 7.096 8.577 -0.0362 0.8912 -1.1413 + 749TIP3 OH224265 2.537 1.736 7.490 0.3767 0.3917 -0.4295 + 749TIP3 H124266 2.515 1.722 7.398 1.7236 0.7598 -0.8395 + 749TIP3 H224267 2.632 1.723 7.494 0.1234 -1.4901 1.2741 + 750TIP3 OH224268 1.911 4.048 0.721 -0.8343 0.3501 0.5779 + 750TIP3 H124269 2.000 4.047 0.686 -1.4070 0.1800 -0.9616 + 750TIP3 H224270 1.908 3.976 0.783 -0.4446 -0.9555 -0.8522 + 751TIP3 OH224271 3.556 6.332 1.039 0.4245 0.1485 -0.2301 + 751TIP3 H124272 3.536 6.405 0.980 0.5307 1.7110 1.5698 + 751TIP3 H224273 3.605 6.270 0.985 1.1349 1.8292 -1.6158 + 752TIP3 OH224274 1.820 6.411 0.068 0.3122 -0.4147 -0.4402 + 752TIP3 H124275 1.892 6.441 0.123 0.8882 -0.6780 -1.0426 + 752TIP3 H224276 1.814 6.317 0.085 -0.6190 -0.2107 0.4387 + 753TIP3 OH224277 1.498 4.445 7.354 0.2950 -0.3014 0.2938 + 753TIP3 H124278 1.558 4.371 7.355 0.1194 -0.4513 1.3155 + 753TIP3 H224279 1.456 4.441 7.269 -0.0413 -1.6559 0.4985 + 754TIP3 OH224280 0.543 4.492 2.525 0.4877 -0.3376 0.1649 + 754TIP3 H124281 0.577 4.415 2.570 -1.7667 -1.1997 0.5013 + 754TIP3 H224282 0.530 4.557 2.594 3.1640 0.7452 -0.2215 + 755TIP3 OH224283 1.192 7.232 8.990 -0.2869 -0.2038 0.4184 + 755TIP3 H124284 1.162 7.281 9.067 0.3878 -0.2020 0.6892 + 755TIP3 H224285 1.112 7.210 8.943 -0.5583 3.1067 -0.9429 + 756TIP3 OH224286 3.722 3.458 1.232 -0.4838 0.1998 1.0326 + 756TIP3 H124287 3.757 3.431 1.147 -0.8994 1.7011 0.3601 + 756TIP3 H224288 3.798 3.491 1.280 -0.3436 -0.1302 1.0409 + 757TIP3 OH224289 5.136 5.166 2.852 0.3987 0.7713 0.7853 + 757TIP3 H124290 5.209 5.227 2.862 -0.5930 2.1313 0.1455 + 757TIP3 H224291 5.106 5.148 2.941 1.0722 0.7351 1.0098 + 758TIP3 OH224292 7.034 2.055 8.408 -0.3954 0.1585 0.0263 + 758TIP3 H124293 6.957 2.068 8.464 -0.4506 0.5656 -0.1399 + 758TIP3 H224294 7.035 2.133 8.351 0.0379 0.0681 -0.0886 + 759TIP3 OH224295 2.179 7.559 7.763 0.4059 0.2755 0.3547 + 759TIP3 H124296 2.147 7.644 7.734 -1.3981 -0.0729 1.1923 + 759TIP3 H224297 2.182 7.506 7.683 0.5585 0.8298 -0.0136 + 760TIP3 OH224298 4.624 4.924 6.544 -0.3514 -0.8902 -0.0708 + 760TIP3 H124299 4.660 5.012 6.542 -0.6627 -0.7328 0.8469 + 760TIP3 H224300 4.533 4.935 6.570 -0.3116 -1.4991 0.3665 + 761TIP3 OH224301 6.284 1.065 9.091 0.4523 -0.7108 -0.2146 + 761TIP3 H124302 6.217 1.132 9.075 -0.0964 -0.9701 0.8902 + 761TIP3 H224303 6.291 1.018 9.009 -0.8735 -0.7894 -0.3064 + 762TIP3 OH224304 5.263 4.864 1.920 -0.5937 0.2294 -0.2592 + 762TIP3 H124305 5.247 4.776 1.886 -1.4436 0.0740 0.4982 + 762TIP3 H224306 5.265 4.853 2.015 2.6260 0.5016 -0.1877 + 763TIP3 OH224307 3.217 7.242 2.892 -0.3529 0.2082 -0.2240 + 763TIP3 H124308 3.137 7.254 2.840 -0.6977 -0.9358 0.0172 + 763TIP3 H224309 3.242 7.151 2.877 1.2683 0.7047 -0.7874 + 764TIP3 OH224310 6.759 0.769 1.047 -0.2009 0.5709 -0.6517 + 764TIP3 H124311 6.755 0.699 1.112 -0.4289 0.5313 -0.7075 + 764TIP3 H224312 6.717 0.844 1.090 -1.6001 0.1589 -1.2350 + 765TIP3 OH224313 0.030 0.925 9.299 0.1951 0.3314 0.2839 + 765TIP3 H124314 0.030 0.833 9.327 1.3793 -0.5946 -2.4429 + 765TIP3 H224315 0.122 0.950 9.298 -0.0989 1.4609 0.6553 + 766TIP3 OH224316 3.918 1.326 7.360 -0.1926 0.3336 -0.4250 + 766TIP3 H124317 3.999 1.375 7.347 -0.1126 1.4605 3.1719 + 766TIP3 H224318 3.852 1.394 7.376 -0.3566 -0.5131 3.3390 + 767TIP3 OH224319 6.130 0.328 7.067 0.4111 -0.1662 -0.1333 + 767TIP3 H124320 6.074 0.298 6.996 -1.3631 -1.2065 1.6092 + 767TIP3 H224321 6.143 0.421 7.050 -0.8925 -0.1561 -1.2194 + 768TIP3 OH224322 1.695 5.679 8.088 0.0781 0.1876 0.3889 + 768TIP3 H124323 1.616 5.657 8.138 -1.1196 1.1644 -0.9941 + 768TIP3 H224324 1.713 5.770 8.111 0.9999 -0.1077 0.9018 + 769TIP3 OH224325 5.065 0.684 7.242 0.0516 0.0920 -0.2318 + 769TIP3 H124326 4.984 0.659 7.288 0.3222 1.0048 0.7856 + 769TIP3 H224327 5.041 0.684 7.149 -0.3557 -2.3767 -0.1962 + 770TIP3 OH224328 5.990 1.942 6.939 -0.0879 0.4921 0.3049 + 770TIP3 H124329 5.954 1.984 6.861 -0.2710 1.3613 0.8360 + 770TIP3 H224330 6.006 1.852 6.913 0.4239 0.9129 -0.9187 + 771TIP3 OH224331 5.162 1.967 2.716 -0.1277 0.5716 -0.6213 + 771TIP3 H124332 5.178 2.059 2.696 2.2211 0.6316 1.0874 + 771TIP3 H224333 5.245 1.936 2.753 -1.5523 -1.6102 0.9714 + 772TIP3 OH224334 6.147 0.403 9.541 0.0269 0.8146 0.5654 + 772TIP3 H124335 6.181 0.420 9.453 -0.0598 0.0880 0.3855 + 772TIP3 H224336 6.122 0.489 9.574 1.4558 1.2829 0.4662 + 773TIP3 OH224337 7.194 5.486 8.893 -0.1116 -0.1380 0.2276 + 773TIP3 H124338 7.263 5.490 8.828 -1.6051 0.2879 -1.4167 + 773TIP3 H224339 7.137 5.560 8.872 -0.7202 -0.0763 1.9365 + 774TIP3 OH224340 3.931 3.895 1.351 0.2104 0.2509 -0.2246 + 774TIP3 H124341 4.014 3.887 1.304 -0.0033 -2.2416 -0.3226 + 774TIP3 H224342 3.956 3.922 1.439 1.0159 0.5538 -0.5390 + 775TIP3 OH224343 2.574 5.990 0.751 -0.2811 -0.4201 -0.0789 + 775TIP3 H124344 2.550 6.070 0.799 0.3919 -0.7050 0.7536 + 775TIP3 H224345 2.641 6.019 0.689 0.1690 -0.3831 0.4189 + 776TIP3 OH224346 4.765 3.280 9.266 0.3671 -0.4134 -0.2576 + 776TIP3 H124347 4.765 3.336 9.188 1.0260 -0.3711 -0.2330 + 776TIP3 H224348 4.857 3.261 9.282 0.2023 -0.8439 0.2143 + 777TIP3 OH224349 4.343 3.580 1.882 -0.0038 0.0735 0.0855 + 777TIP3 H124350 4.275 3.525 1.919 -0.6109 0.4199 -0.4863 + 777TIP3 H224351 4.389 3.616 1.958 -0.7473 0.1922 0.4904 + 778TIP3 OH224352 0.444 2.567 0.300 0.1777 -0.2707 0.6599 + 778TIP3 H124353 0.466 2.526 0.383 -0.2208 1.4193 1.6402 + 778TIP3 H224354 0.528 2.577 0.254 0.4304 -0.9671 0.9685 + 779TIP3 OH224355 6.382 4.738 0.584 0.3482 -0.6673 0.2246 + 779TIP3 H124356 6.356 4.648 0.568 1.1019 -1.2942 2.2138 + 779TIP3 H224357 6.478 4.735 0.588 0.4445 0.4330 -0.7944 + 780TIP3 OH224358 6.378 0.136 7.983 -0.4018 0.1792 -0.1018 + 780TIP3 H124359 6.360 0.230 7.991 -0.1653 0.2015 0.2142 + 780TIP3 H224360 6.427 0.115 8.062 -0.2041 -0.1513 -0.3106 + 781TIP3 OH224361 3.677 7.555 7.038 -0.4127 0.3286 0.2819 + 781TIP3 H124362 3.589 7.536 7.072 0.0058 2.8275 3.1843 + 781TIP3 H224363 3.661 7.613 6.963 -1.2519 -0.3188 -0.0556 + 782TIP3 OH224364 2.142 6.222 1.491 0.2709 -0.0058 0.4212 + 782TIP3 H124365 2.096 6.163 1.551 1.1397 -0.8054 0.3183 + 782TIP3 H224366 2.177 6.165 1.423 -0.6131 0.8714 -0.8170 + 783TIP3 OH224367 3.137 0.459 7.978 -0.6455 0.0293 0.3777 + 783TIP3 H124368 3.189 0.536 7.954 -0.9036 -0.2497 -1.1646 + 783TIP3 H224369 3.173 0.388 7.925 -2.0318 -0.3513 -0.1048 + 784TIP3 OH224370 5.308 2.259 2.283 -0.4664 -0.2051 0.1566 + 784TIP3 H124371 5.284 2.194 2.217 1.4871 0.0634 -0.9141 + 784TIP3 H224372 5.353 2.209 2.351 -1.5713 -0.3449 0.7961 + 785TIP3 OH224373 6.393 6.574 2.564 -0.4222 -0.9028 0.5383 + 785TIP3 H124374 6.384 6.479 2.567 1.1738 -1.0836 0.4074 + 785TIP3 H224375 6.421 6.593 2.475 -0.7072 -0.3106 0.5717 + 786TIP3 OH224376 4.728 6.325 0.772 -0.3230 -0.2754 0.6341 + 786TIP3 H124377 4.703 6.308 0.681 0.3790 -1.5304 0.6526 + 786TIP3 H224378 4.802 6.384 0.766 0.1206 -0.8529 0.3492 + 787TIP3 OH224379 4.580 5.250 7.462 0.2926 0.0293 -0.0912 + 787TIP3 H124380 4.615 5.259 7.374 0.7963 0.6045 0.1626 + 787TIP3 H224381 4.655 5.265 7.520 -0.2460 0.7217 0.4529 + 788TIP3 OH224382 2.648 7.548 9.259 -0.0356 0.2130 -0.0433 + 788TIP3 H124383 2.605 7.478 9.309 -2.6302 0.7299 -1.4118 + 788TIP3 H224384 2.631 7.627 9.310 -1.3149 0.5136 -0.9136 + 789TIP3 OH224385 0.924 6.405 1.960 0.5313 0.4955 -0.0101 + 789TIP3 H124386 0.926 6.310 1.945 1.9937 0.4520 0.3511 + 789TIP3 H224387 0.995 6.421 2.021 -0.5669 1.6670 1.0167 + 790TIP3 OH224388 0.775 0.381 7.848 0.1396 -0.0520 -0.0729 + 790TIP3 H124389 0.800 0.472 7.832 1.4096 -0.7388 -2.5912 + 790TIP3 H224390 0.706 0.363 7.784 -0.9184 -0.5891 1.1668 + 791TIP3 OH224391 1.754 6.020 9.202 -0.1914 0.1120 0.2305 + 791TIP3 H124392 1.754 6.096 9.260 -0.0870 -0.1374 0.5597 + 791TIP3 H224393 1.846 5.994 9.197 -0.4031 -0.9321 1.3619 + 792TIP3 OH224394 3.233 7.267 3.167 -0.2847 -0.1911 0.1035 + 792TIP3 H124395 3.256 7.359 3.181 -1.1290 0.0864 -0.2508 + 792TIP3 H224396 3.222 7.259 3.072 0.0824 -0.7411 0.0996 + 793TIP3 OH224397 5.558 1.426 1.220 -0.5663 0.1267 -0.7082 + 793TIP3 H124398 5.496 1.363 1.256 -0.2874 0.2788 0.0533 + 793TIP3 H224399 5.644 1.384 1.228 -0.4141 0.4708 -0.4896 + 794TIP3 OH224400 5.824 2.423 2.085 -0.1727 0.4549 -0.9125 + 794TIP3 H124401 5.733 2.452 2.091 0.1026 1.0327 1.7985 + 794TIP3 H224402 5.819 2.327 2.092 -0.5931 0.4355 -1.4065 + 795TIP3 OH224403 0.275 4.079 7.360 -0.1276 -0.0159 0.5884 + 795TIP3 H124404 0.330 4.017 7.313 -0.0892 -0.3362 1.0525 + 795TIP3 H224405 0.218 4.025 7.415 0.5103 0.3680 1.6611 + 796TIP3 OH224406 5.646 3.372 0.312 -0.2088 0.8201 0.0669 + 796TIP3 H124407 5.680 3.293 0.355 0.7188 0.9181 -0.4772 + 796TIP3 H224408 5.695 3.444 0.351 0.0070 0.9935 -0.5238 + 797TIP3 OH224409 1.026 6.931 0.021 0.0905 0.3123 0.5849 + 797TIP3 H124410 0.944 6.979 0.011 0.1217 0.4493 0.9641 + 797TIP3 H224411 1.093 6.991 -0.012 0.1833 0.7264 1.4913 + 798TIP3 OH224412 0.077 1.372 8.080 0.1021 0.1866 0.1529 + 798TIP3 H124413 0.015 1.343 8.012 -0.0457 1.1070 -0.1097 + 798TIP3 H224414 0.028 1.363 8.162 0.6442 -2.0193 0.3156 + 799TIP3 OH224415 7.236 5.087 0.359 0.2561 -0.6635 0.0737 + 799TIP3 H124416 7.308 5.102 0.298 -0.7166 1.0453 -0.7503 + 799TIP3 H224417 7.267 5.121 0.442 -0.5964 3.1925 -0.9745 + 800TIP3 OH224418 4.572 4.268 0.914 0.1776 -0.4935 0.4039 + 800TIP3 H124419 4.517 4.335 0.954 0.5931 0.4484 -0.5597 + 800TIP3 H224420 4.661 4.289 0.941 0.6648 1.0589 -2.1018 + 801TIP3 OH224421 6.590 6.566 7.760 -0.3634 0.1899 -0.1569 + 801TIP3 H124422 6.518 6.564 7.697 -0.3528 -1.2297 -0.1550 + 801TIP3 H224423 6.549 6.548 7.844 -0.2268 1.0293 0.1001 + 802TIP3 OH224424 1.286 2.886 1.386 -0.2954 -0.6892 0.1779 + 802TIP3 H124425 1.362 2.939 1.361 -1.4313 -0.0235 -2.1224 + 802TIP3 H224426 1.317 2.834 1.460 1.8763 0.7801 0.3993 + 803TIP3 OH224427 1.299 7.532 3.119 0.0444 0.4409 -0.5135 + 803TIP3 H124428 1.329 7.451 3.158 -0.2218 0.5771 -0.0186 + 803TIP3 H224429 1.208 7.516 3.096 -0.0979 0.7011 -0.1326 + 804TIP3 OH224430 0.318 4.010 7.687 -0.3109 0.0086 0.1196 + 804TIP3 H124431 0.398 4.020 7.635 0.1669 0.9939 1.0157 + 804TIP3 H224432 0.267 4.089 7.669 0.3661 0.9184 1.9567 + 805TIP3 OH224433 4.160 6.779 2.164 -0.4711 -0.0600 -0.1391 + 805TIP3 H124434 4.248 6.747 2.144 0.0527 2.2009 -1.9209 + 805TIP3 H224435 4.104 6.738 2.098 -0.4591 -0.1854 -0.0714 + 806TIP3 OH224436 2.687 2.657 2.114 -0.0391 -0.2069 0.4026 + 806TIP3 H124437 2.756 2.656 2.181 1.1048 0.3530 -0.7172 + 806TIP3 H224438 2.608 2.680 2.162 0.3692 -1.6374 1.8644 + 807TIP3 OH224439 6.728 7.109 0.016 -0.7186 -0.1027 -0.3732 + 807TIP3 H124440 6.757 7.023 -0.015 1.3556 0.8724 -1.3631 + 807TIP3 H224441 6.681 7.091 0.097 0.0636 -2.1485 -0.3166 + 808TIP3 OH224442 7.522 5.324 9.158 0.1841 -0.3872 -0.3313 + 808TIP3 H124443 7.532 5.250 9.097 -1.1230 0.8967 -2.1819 + 808TIP3 H224444 7.497 5.398 9.103 -1.6962 0.7114 1.8345 + 809TIP3 OH224445 7.200 5.509 2.030 0.2828 -0.1105 -0.0095 + 809TIP3 H124446 7.116 5.506 1.986 -1.9344 1.2939 3.6420 + 809TIP3 H224447 7.253 5.569 1.978 -1.4593 0.0414 -1.6928 + 810TIP3 OH224448 1.032 5.388 0.973 0.1974 -0.0785 -0.0360 + 810TIP3 H124449 1.024 5.297 1.000 0.3015 -0.4908 -1.3381 + 810TIP3 H224450 1.015 5.387 0.879 -0.9243 1.4174 0.1249 + 811TIP3 OH224451 1.393 4.874 0.115 -0.7634 -1.0121 -0.2568 + 811TIP3 H124452 1.484 4.893 0.091 -0.8118 -0.7666 -0.2530 + 811TIP3 H224453 1.363 4.811 0.049 0.4782 -3.8345 1.7175 + 812TIP3 OH224454 2.495 7.292 1.248 0.8555 -0.4231 -0.1552 + 812TIP3 H124455 2.474 7.221 1.187 0.1888 0.6399 -1.2206 + 812TIP3 H224456 2.536 7.249 1.322 -0.6924 -2.0687 -0.1876 + 813TIP3 OH224457 6.223 1.187 2.665 -0.2086 0.2873 0.6899 + 813TIP3 H124458 6.213 1.180 2.760 0.4121 -1.2806 0.6699 + 813TIP3 H224459 6.165 1.119 2.630 -0.9603 1.3149 -0.0963 + 814TIP3 OH224460 5.851 4.314 6.622 0.2100 -0.3958 0.3491 + 814TIP3 H124461 5.896 4.360 6.693 -1.5750 -0.8710 1.8680 + 814TIP3 H224462 5.845 4.224 6.653 -0.8463 -0.5460 -0.2814 + 815TIP3 OH224463 3.398 1.849 0.918 -0.6048 -0.3542 -0.5913 + 815TIP3 H124464 3.338 1.825 0.847 -0.6533 -1.9758 -0.0453 + 815TIP3 H224465 3.395 1.774 0.978 -0.9138 1.1321 1.3638 + 816TIP3 OH224466 1.756 3.121 9.794 0.0628 -1.0991 0.2737 + 816TIP3 H124467 1.796 3.062 9.858 1.7799 -0.1889 0.1041 + 816TIP3 H224468 1.736 3.065 9.720 -1.2002 -2.0181 1.2698 + 817TIP3 OH224469 1.886 3.106 7.600 0.0565 0.1480 -0.1996 + 817TIP3 H124470 1.926 3.128 7.684 -1.0536 0.4329 0.2715 + 817TIP3 H224471 1.892 3.010 7.596 -2.6781 -0.2316 1.7191 + 818TIP3 OH224472 7.031 2.551 7.034 0.1843 -0.3929 0.0270 + 818TIP3 H124473 7.120 2.585 7.027 -0.4783 1.3968 -0.1563 + 818TIP3 H224474 7.006 2.530 6.944 -0.2710 1.0043 -0.1852 + 819TIP3 OH224475 7.073 2.210 8.189 -0.2976 0.0753 0.0275 + 819TIP3 H124476 7.079 2.167 8.103 1.4664 1.3043 -0.5130 + 819TIP3 H224477 7.039 2.297 8.170 -1.6955 -0.2592 0.8491 + 820TIP3 OH224478 4.995 6.468 9.946 0.1691 -0.0991 0.1747 + 820TIP3 H124479 4.942 6.404 9.898 0.0351 1.4309 -1.8519 + 820TIP3 H224480 4.946 6.486 10.026 -0.5104 -1.3895 0.0764 + 821TIP3 OH224481 1.532 6.184 7.894 -0.5270 -0.1089 -0.1967 + 821TIP3 H124482 1.451 6.222 7.860 -0.2658 -1.6603 -2.8066 + 821TIP3 H224483 1.504 6.105 7.940 -0.6200 0.3432 0.5398 + 822TIP3 OH224484 0.676 3.410 8.742 0.0795 0.1273 -0.3172 + 822TIP3 H124485 0.661 3.328 8.695 3.3523 -0.1224 -1.1365 + 822TIP3 H224486 0.668 3.386 8.835 0.7166 -1.0527 -0.5558 + 823TIP3 OH224487 5.711 2.848 0.245 -0.2799 0.9691 -0.1624 + 823TIP3 H124488 5.746 2.898 0.171 -0.7678 0.7366 -0.5543 + 823TIP3 H224489 5.778 2.855 0.313 -0.0402 1.5802 -0.4593 + 824TIP3 OH224490 6.290 2.154 9.021 -0.2016 0.4732 -0.1819 + 824TIP3 H124491 6.267 2.147 8.928 -0.3939 1.0421 -0.1832 + 824TIP3 H224492 6.215 2.199 9.060 -0.8926 -1.2490 0.5730 + 825TIP3 OH224493 7.567 7.229 2.923 -0.1998 -0.5150 -0.3092 + 825TIP3 H124494 7.632 7.181 2.974 -0.6412 -1.9066 -1.0003 + 825TIP3 H224495 7.486 7.223 2.975 0.1273 1.0237 0.4428 + 826TIP3 OH224496 3.649 3.660 9.121 -0.3128 -0.2487 -0.5865 + 826TIP3 H124497 3.667 3.569 9.098 -1.3369 -0.2625 -1.3815 + 826TIP3 H224498 3.562 3.658 9.161 -0.7424 0.4977 -1.4605 + 827TIP3 OH224499 6.426 6.988 1.331 -0.7829 -0.1520 0.5249 + 827TIP3 H124500 6.494 6.981 1.264 -0.3379 1.6968 0.7279 + 827TIP3 H224501 6.374 6.908 1.321 0.6713 -1.0164 -0.4560 + 828TIP3 OH224502 4.358 3.016 3.086 0.4226 0.1441 0.3418 + 828TIP3 H124503 4.438 2.963 3.093 0.6331 0.5106 0.7876 + 828TIP3 H224504 4.300 2.981 3.154 -0.6396 -1.5109 -1.3225 + 829TIP3 OH224505 0.299 7.117 9.042 -0.1842 0.3892 0.2798 + 829TIP3 H124506 0.242 7.060 8.991 -1.1257 0.4825 1.2042 + 829TIP3 H224507 0.380 7.066 9.053 0.1156 0.4340 -1.4023 + 830TIP3 OH224508 2.365 4.837 7.982 0.4416 0.2961 -0.3687 + 830TIP3 H124509 2.292 4.863 7.926 -1.3131 -2.2773 0.5143 + 830TIP3 H224510 2.326 4.826 8.069 1.6227 -2.0338 -0.0522 + 831TIP3 OH224511 2.005 4.300 2.700 0.6555 -0.4792 -0.0795 + 831TIP3 H124512 2.096 4.317 2.725 0.1877 2.3920 0.0937 + 831TIP3 H224513 1.971 4.242 2.768 1.8231 0.0469 0.9886 + 832TIP3 OH224514 0.417 2.681 2.321 0.2287 -0.0909 0.2860 + 832TIP3 H124515 0.365 2.727 2.388 -0.9947 1.1892 -1.4470 + 832TIP3 H224516 0.380 2.593 2.318 -0.0825 0.0102 0.8939 + 833TIP3 OH224517 1.050 5.418 6.952 0.0286 0.4977 0.6137 + 833TIP3 H124518 0.974 5.414 6.894 -0.1214 1.0215 0.7684 + 833TIP3 H224519 1.050 5.507 6.985 1.6692 1.0370 -0.6795 + 834TIP3 OH224520 2.873 6.874 1.393 0.1677 0.2938 0.5376 + 834TIP3 H124521 2.878 6.948 1.333 -0.1528 0.2597 0.4621 + 834TIP3 H224522 2.862 6.913 1.480 -2.2666 0.3646 0.2854 + 835TIP3 OH224523 0.933 1.899 0.764 0.8539 0.1389 0.2268 + 835TIP3 H124524 0.876 1.911 0.841 1.4025 -0.1005 0.6767 + 835TIP3 H224525 1.001 1.965 0.774 0.7108 0.3693 -0.2689 + 836TIP3 OH224526 2.784 5.547 6.491 0.4748 -0.2902 0.9146 + 836TIP3 H124527 2.747 5.624 6.447 -0.0904 -0.0974 1.6961 + 836TIP3 H224528 2.877 5.548 6.468 0.0300 -0.7736 -1.0842 + 837TIP3 OH224529 2.560 4.848 0.082 0.1180 0.4870 0.4037 + 837TIP3 H124530 2.614 4.779 0.121 -1.1381 -1.7966 -1.6286 + 837TIP3 H224531 2.476 4.807 0.065 0.1598 1.5655 -3.5019 + 838TIP3 OH224532 0.926 2.387 0.860 0.1033 0.0995 0.3372 + 838TIP3 H124533 1.018 2.381 0.885 -0.1899 0.5240 1.5991 + 838TIP3 H224534 0.927 2.384 0.764 1.3678 -0.5869 0.3489 + 839TIP3 OH224535 3.531 2.168 7.588 -0.4028 -0.1540 0.1044 + 839TIP3 H124536 3.545 2.132 7.676 0.6036 0.7275 0.3295 + 839TIP3 H224537 3.499 2.257 7.603 2.2069 0.9593 -0.3161 + 840TIP3 OH224538 4.314 3.899 0.753 0.3815 0.6258 0.7240 + 840TIP3 H124539 4.385 3.907 0.817 0.3031 -0.3171 0.9401 + 840TIP3 H224540 4.326 3.812 0.714 1.1624 1.6349 -1.4502 + 841TIP3 OH224541 4.866 6.956 2.821 -0.4577 -0.7808 -0.0724 + 841TIP3 H124542 4.795 6.988 2.765 -0.9697 -1.7795 -0.0173 + 841TIP3 H224543 4.945 6.997 2.785 -0.4744 -2.9172 -2.8670 + 842TIP3 OH224544 7.559 6.400 8.520 0.7254 -0.1841 1.1508 + 842TIP3 H124545 7.596 6.336 8.459 -0.1836 0.0322 0.3505 + 842TIP3 H224546 7.623 6.405 8.590 1.8052 -0.4344 0.2139 + 843TIP3 OH224547 1.624 5.914 3.016 0.0897 0.1147 -0.1349 + 843TIP3 H124548 1.546 5.935 3.068 -0.3933 0.0074 -0.8001 + 843TIP3 H224549 1.681 5.991 3.025 0.8445 -0.6321 2.0375 + 844TIP3 OH224550 0.174 5.788 8.379 -0.1890 0.4006 -0.1720 + 844TIP3 H124551 0.192 5.712 8.323 -0.0810 -0.1073 0.5427 + 844TIP3 H224552 0.241 5.852 8.356 0.6122 -0.2739 0.2392 + 845TIP3 OH224553 4.193 0.556 0.943 -0.0250 -0.1202 -0.1763 + 845TIP3 H124554 4.266 0.559 1.004 1.1738 0.5294 -1.5741 + 845TIP3 H224555 4.136 0.628 0.969 2.0223 2.1644 -1.5844 + 846TIP3 OH224556 6.575 6.938 1.115 0.8927 -0.4819 0.0115 + 846TIP3 H124557 6.536 6.963 1.031 0.0973 3.0132 1.2498 + 846TIP3 H224558 6.615 6.852 1.098 0.1955 -0.2565 -3.7111 + 847TIP3 OH224559 6.571 1.836 2.029 0.0444 0.5345 -0.2611 + 847TIP3 H124560 6.650 1.833 2.083 0.8034 1.1491 -1.3008 + 847TIP3 H224561 6.603 1.831 1.939 -1.1588 0.0322 -0.6867 + 848TIP3 OH224562 1.158 5.568 9.057 0.1509 -0.4246 -0.5238 + 848TIP3 H124563 1.187 5.642 9.109 0.8323 -0.1339 -1.2866 + 848TIP3 H224564 1.076 5.540 9.097 1.1937 -0.9310 1.3843 + 849TIP3 OH224565 6.664 2.344 1.834 0.3223 -0.6925 -0.1153 + 849TIP3 H124566 6.758 2.361 1.834 -0.2336 3.1476 0.1206 + 849TIP3 H224567 6.640 2.343 1.927 -0.2657 1.5701 -0.2000 + 850TIP3 OH224568 4.270 4.709 0.112 0.0313 0.1481 -0.2877 + 850TIP3 H124569 4.212 4.746 0.179 0.9878 -1.1125 1.3415 + 850TIP3 H224570 4.225 4.629 0.085 0.4159 -0.2046 0.0958 + 851TIP3 OH224571 2.586 1.992 9.047 0.3762 0.3789 0.1534 + 851TIP3 H124572 2.645 1.917 9.051 0.0372 0.1447 1.1570 + 851TIP3 H224573 2.590 2.030 9.135 -1.2762 0.0931 0.3874 + 852TIP3 OH224574 4.309 4.383 8.683 -0.3733 -0.5164 1.0019 + 852TIP3 H124575 4.359 4.462 8.703 -1.3594 -0.4097 3.2461 + 852TIP3 H224576 4.341 4.318 8.745 1.5807 -2.5104 -1.8172 + 853TIP3 OH224577 1.270 4.935 0.907 0.0644 0.5514 -0.1170 + 853TIP3 H124578 1.208 4.864 0.896 -0.7139 1.0987 0.6260 + 853TIP3 H224579 1.354 4.898 0.881 0.0613 -1.3103 2.2164 + 854TIP3 OH224580 5.235 3.162 1.340 -0.1506 -0.2554 -0.7000 + 854TIP3 H124581 5.252 3.101 1.268 -0.4954 -0.2248 -0.8126 + 854TIP3 H224582 5.139 3.166 1.345 -0.1278 -0.0776 -0.3908 + 855TIP3 OH224583 7.307 1.013 2.916 -1.0278 0.4559 -0.2540 + 855TIP3 H124584 7.241 0.945 2.932 -2.1544 1.3777 -0.8508 + 855TIP3 H224585 7.266 1.094 2.946 0.1898 0.9425 0.1771 + 856TIP3 OH224586 3.296 0.673 1.184 -0.3916 -0.3523 0.0113 + 856TIP3 H124587 3.214 0.675 1.233 -0.7386 -2.3757 -0.3946 + 856TIP3 H224588 3.279 0.613 1.112 1.4944 -0.9524 0.0216 + 857TIP3 OH224589 5.834 6.689 7.893 -0.2227 -0.1336 -0.1872 + 857TIP3 H124590 5.830 6.773 7.938 -1.7189 -1.0236 1.4607 + 857TIP3 H224591 5.833 6.624 7.963 1.4459 -1.5624 -1.3966 + 858TIP3 OH224592 6.750 5.612 2.322 -0.4968 0.2608 -0.1883 + 858TIP3 H124593 6.744 5.672 2.396 -1.8153 1.0316 -0.8703 + 858TIP3 H224594 6.843 5.594 2.313 -0.3365 -0.1890 1.8890 + 859TIP3 OH224595 5.956 0.255 0.719 0.3344 0.0385 0.5861 + 859TIP3 H124596 5.979 0.211 0.637 -2.4995 -0.9602 0.2207 + 859TIP3 H224597 5.911 0.334 0.691 -3.0452 -1.5758 0.9671 + 860TIP3 OH224598 1.959 6.224 7.274 -0.4119 -0.1703 0.2111 + 860TIP3 H124599 1.949 6.176 7.357 -1.3652 -1.1962 -0.4735 + 860TIP3 H224600 2.032 6.181 7.230 1.0223 1.2678 1.0890 + 861TIP3 OH224601 4.814 0.502 7.808 0.3691 -0.8181 -0.5236 + 861TIP3 H124602 4.853 0.577 7.763 -1.6939 -0.0950 -1.2144 + 861TIP3 H224603 4.728 0.492 7.768 -2.0399 0.3873 3.6998 + 862TIP3 OH224604 4.911 7.451 7.816 0.3999 0.4339 0.0885 + 862TIP3 H124605 4.874 7.534 7.846 -0.6263 -0.1476 0.4841 + 862TIP3 H224606 4.990 7.440 7.868 -0.0145 0.6713 0.7882 + 863TIP3 OH224607 2.980 1.897 7.926 0.7911 0.2484 -0.1785 + 863TIP3 H124608 2.997 1.990 7.911 1.4884 0.3709 1.2043 + 863TIP3 H224609 3.027 1.853 7.855 -0.1431 0.9544 -1.2789 + 864TIP3 OH224610 6.727 3.826 2.012 0.3976 0.3705 -0.2819 + 864TIP3 H124611 6.818 3.830 2.039 -0.0399 -1.1053 1.7101 + 864TIP3 H224612 6.683 3.894 2.063 0.3665 1.1817 -1.3479 + 865TIP3 OH224613 4.494 5.517 3.284 0.2370 1.2214 -0.4381 + 865TIP3 H124614 4.541 5.577 3.226 -0.5510 2.3271 0.0448 + 865TIP3 H224615 4.462 5.571 3.355 -0.1649 0.1538 0.2233 + 866TIP3 OH224616 1.384 5.546 0.142 0.0381 0.6170 0.3216 + 866TIP3 H124617 1.301 5.568 0.098 0.3477 1.6950 0.2359 + 866TIP3 H224618 1.433 5.629 0.143 1.9000 -0.3966 -1.2918 + 867TIP3 OH224619 4.695 6.922 8.386 0.7303 0.2901 -0.4809 + 867TIP3 H124620 4.750 6.883 8.318 2.1954 0.3859 0.5834 + 867TIP3 H224621 4.722 6.878 8.466 -0.7277 0.4144 0.1044 + 868TIP3 OH224622 6.559 1.949 9.496 -0.1233 -0.2885 0.3620 + 868TIP3 H124623 6.571 1.985 9.408 -0.3513 -0.3316 0.3107 + 868TIP3 H224624 6.552 1.854 9.481 -0.7470 -0.2470 0.3601 + 869TIP3 OH224625 1.019 0.582 8.555 -0.2794 -0.1956 0.6130 + 869TIP3 H124626 1.087 0.517 8.575 -1.1415 -1.1119 0.6161 + 869TIP3 H224627 0.950 0.565 8.618 -0.9138 0.1315 0.0221 + 870TIP3 OH224628 7.322 1.021 8.823 -0.7934 0.3502 -0.3255 + 870TIP3 H124629 7.395 1.037 8.762 -1.5962 -0.6572 -1.5950 + 870TIP3 H224630 7.353 0.949 8.879 -0.4376 0.5969 -0.2028 + 871TIP3 OH224631 1.923 5.547 8.804 0.2582 0.1881 -0.5332 + 871TIP3 H124632 1.976 5.616 8.762 -0.2544 0.3892 -0.8573 + 871TIP3 H224633 1.834 5.562 8.771 -0.9280 2.4384 3.0864 + 872TIP3 OH224634 0.352 7.483 7.921 -0.5913 0.1906 -0.0746 + 872TIP3 H124635 0.294 7.473 7.846 -0.3657 0.2329 -0.2564 + 872TIP3 H224636 0.431 7.435 7.897 -0.2075 0.8668 -0.1974 + 873TIP3 OH224637 0.259 6.917 3.318 -0.1488 0.0030 -0.6756 + 873TIP3 H124638 0.332 6.974 3.293 1.0221 -0.5170 1.3059 + 873TIP3 H224639 0.196 6.976 3.358 0.7095 0.0691 0.6500 + 874TIP3 OH224640 7.270 5.226 9.603 -0.3079 -0.1670 -0.4858 + 874TIP3 H124641 7.243 5.137 9.625 3.1129 -1.9949 -2.7364 + 874TIP3 H224642 7.277 5.226 9.507 1.6139 1.8761 -0.4265 + 875TIP3 OH224643 4.182 3.040 2.431 0.0002 0.1978 0.1930 + 875TIP3 H124644 4.151 2.950 2.442 -1.1581 0.5626 -0.0265 + 875TIP3 H224645 4.202 3.047 2.337 2.3282 -0.5039 0.5590 + 876TIP3 OH224646 2.990 3.555 1.534 -0.6704 -0.1707 -0.0671 + 876TIP3 H124647 3.043 3.633 1.550 -1.3868 0.5440 -1.0524 + 876TIP3 H224648 2.950 3.535 1.619 0.1329 0.0705 0.3696 + 877TIP3 OH224649 6.046 0.644 0.791 0.1379 -0.0678 0.0747 + 877TIP3 H124650 6.092 0.678 0.714 0.9379 -1.2265 0.0110 + 877TIP3 H224651 5.960 0.685 0.788 0.7717 1.3038 -0.4338 + 878TIP3 OH224652 2.949 0.281 9.690 -0.8535 -0.1490 0.3290 + 878TIP3 H124653 2.962 0.345 9.619 0.2229 -0.1357 0.5123 + 878TIP3 H224654 2.966 0.330 9.770 1.0880 -0.8680 0.4285 + 879TIP3 OH224655 7.311 7.592 2.347 -0.2221 -0.2047 -0.3439 + 879TIP3 H124656 7.392 7.588 2.398 -1.1265 2.4246 1.5670 + 879TIP3 H224657 7.329 7.660 2.281 -0.2731 -0.9992 -1.1917 + 880TIP3 OH224658 0.703 3.598 9.851 0.1603 -0.0615 -0.0538 + 880TIP3 H124659 0.797 3.592 9.835 -0.1756 -1.0424 -1.9529 + 880TIP3 H224660 0.687 3.536 9.923 0.8321 -0.6260 -0.3803 + 881TIP3 OH224661 4.163 4.990 6.762 0.1923 0.0751 -0.3781 + 881TIP3 H124662 4.152 5.027 6.849 2.7494 0.8046 -0.2816 + 881TIP3 H224663 4.098 4.920 6.757 0.3237 -0.3282 2.3109 + 882TIP3 OH224664 1.854 6.773 0.314 0.0831 -0.4806 0.8751 + 882TIP3 H124665 1.797 6.849 0.302 0.3766 -0.5708 -1.6406 + 882TIP3 H224666 1.908 6.771 0.236 1.2756 -2.3232 1.6724 + 883TIP3 OH224667 2.289 4.114 9.207 0.2953 -0.6044 -0.1018 + 883TIP3 H124668 2.233 4.188 9.185 0.0792 -1.2823 -2.0267 + 883TIP3 H224669 2.233 4.037 9.196 1.3420 -1.2340 -1.2200 + 884TIP3 OH224670 3.113 2.663 7.153 0.3392 0.0406 -0.1494 + 884TIP3 H124671 3.039 2.690 7.099 0.8240 1.9915 0.0862 + 884TIP3 H224672 3.166 2.608 7.096 -2.5706 -3.8089 0.4587 + 885TIP3 OH224673 1.946 4.141 1.802 0.7739 -0.4229 -0.8873 + 885TIP3 H124674 1.897 4.127 1.883 -1.0685 1.6241 -1.5230 + 885TIP3 H224675 2.033 4.104 1.819 0.1101 -1.0325 1.5984 + 886TIP3 OH224676 5.064 3.866 2.570 -0.4076 0.4265 0.7366 + 886TIP3 H124677 5.030 3.935 2.627 -2.7343 1.1814 -1.3640 + 886TIP3 H224678 5.050 3.900 2.481 -0.9628 -2.4256 -0.3798 + 887TIP3 OH224679 2.877 0.666 7.087 -0.2042 -0.3587 -0.0756 + 887TIP3 H124680 2.917 0.720 7.155 -1.1280 0.2197 0.0276 + 887TIP3 H224681 2.949 0.613 7.053 0.5116 0.2019 0.5293 + 888TIP3 OH224682 5.286 1.204 0.860 -0.1177 -0.2800 0.1661 + 888TIP3 H124683 5.241 1.201 0.945 1.7897 0.4487 1.2592 + 888TIP3 H224684 5.348 1.131 0.863 -0.0571 -0.2701 -0.6220 + 889TIP3 OH224685 4.977 1.992 2.022 0.2602 0.2862 -0.9688 + 889TIP3 H124686 4.968 1.964 2.113 -1.4784 -1.0253 -1.4906 + 889TIP3 H224687 4.966 2.087 2.025 2.4379 0.5614 0.4039 + 890TIP3 OH224688 7.003 3.835 2.041 -0.3105 0.3292 -0.3330 + 890TIP3 H124689 7.051 3.904 1.996 -0.9367 1.2029 0.2899 + 890TIP3 H224690 7.060 3.809 2.113 0.8062 -1.2559 -1.7400 + 891TIP3 OH224691 4.558 5.423 2.268 0.8429 -0.1482 0.0580 + 891TIP3 H124692 4.616 5.495 2.293 2.0164 -0.7036 -0.9370 + 891TIP3 H224693 4.562 5.361 2.341 1.3629 -0.0851 0.0887 + 892TIP3 OH224694 2.088 3.999 1.241 0.2895 0.1325 0.2084 + 892TIP3 H124695 2.167 3.971 1.287 0.3025 1.1982 0.8641 + 892TIP3 H224696 2.042 3.917 1.222 0.1081 -0.3680 2.4499 + 893TIP3 OH224697 1.307 0.482 7.277 -1.1335 -0.1376 -0.3089 + 893TIP3 H124698 1.268 0.428 7.209 0.6319 -0.9323 -0.7530 + 893TIP3 H224699 1.308 0.570 7.240 0.3304 -0.6485 -1.6375 + 894TIP3 OH224700 0.736 4.465 8.417 0.6673 -0.1609 0.6017 + 894TIP3 H124701 0.642 4.452 8.425 -0.0210 3.5304 -0.0073 + 894TIP3 H224702 0.757 4.443 8.326 -0.6677 3.5677 -0.7768 + 895TIP3 OH224703 0.675 2.675 3.028 -0.2746 -0.0734 0.0014 + 895TIP3 H124704 0.585 2.652 3.003 0.3745 -2.3257 -0.5550 + 895TIP3 H224705 0.701 2.605 3.088 1.6593 -0.4686 -1.2089 + 896TIP3 OH224706 5.621 2.634 1.175 0.1839 -0.0564 -0.4589 + 896TIP3 H124707 5.644 2.696 1.107 0.1048 -0.4639 -0.8629 + 896TIP3 H224708 5.657 2.671 1.255 -1.0470 1.1961 -0.4505 + 897TIP3 OH224709 1.325 0.283 9.512 0.0129 0.3024 0.2692 + 897TIP3 H124710 1.289 0.219 9.451 -0.0701 0.4744 0.1373 + 897TIP3 H224711 1.317 0.242 9.598 1.1024 -0.3941 0.0600 + 898TIP3 OH224712 0.766 2.523 2.775 0.5383 0.2727 0.2712 + 898TIP3 H124713 0.702 2.549 2.708 1.0382 -0.8157 -0.6564 + 898TIP3 H224714 0.736 2.568 2.854 -0.3137 1.2571 -0.5695 + 899TIP3 OH224715 4.697 0.699 8.042 -0.7768 0.2601 0.6575 + 899TIP3 H124716 4.670 0.608 8.028 -1.2744 0.1733 2.0249 + 899TIP3 H224717 4.629 0.751 7.999 0.0144 0.0067 -0.9723 + 900TIP3 OH224718 2.158 1.839 0.094 -0.1977 -0.1178 0.0027 + 900TIP3 H124719 2.228 1.891 0.054 0.8164 -2.7570 -1.9952 + 900TIP3 H224720 2.088 1.842 0.029 -0.0372 -1.3320 -0.2465 + 901TIP3 OH224721 6.642 6.400 2.948 -0.0989 0.4488 0.2160 + 901TIP3 H124722 6.651 6.418 3.042 -0.2220 1.0041 0.1274 + 901TIP3 H224723 6.568 6.340 2.941 -1.6998 2.3145 0.2949 + 902TIP3 OH224724 0.494 4.837 0.898 0.6315 -0.3726 0.0374 + 902TIP3 H124725 0.481 4.890 0.976 -0.2978 -2.5547 1.4636 + 902TIP3 H224726 0.421 4.861 0.840 0.3983 0.1253 0.5311 + 903TIP3 OH224727 3.144 0.497 0.554 0.6114 -0.2461 0.0216 + 903TIP3 H124728 3.061 0.462 0.520 0.4892 -1.3907 1.4104 + 903TIP3 H224729 3.211 0.443 0.511 0.5427 -0.4714 0.1923 + 904TIP3 OH224730 6.356 2.255 2.197 0.6825 0.6298 0.5300 + 904TIP3 H124731 6.376 2.314 2.270 0.8767 -0.2520 1.2091 + 904TIP3 H224732 6.335 2.172 2.239 0.2194 0.2676 -0.4027 + 905TIP3 OH224733 2.727 2.103 6.609 0.0602 -0.3122 0.1170 + 905TIP3 H124734 2.761 2.189 6.634 1.4253 -0.9228 0.4933 + 905TIP3 H224735 2.799 2.043 6.630 -0.6286 -1.4606 -0.7244 + 906TIP3 OH224736 3.771 2.996 1.313 -0.0332 0.4658 -0.2511 + 906TIP3 H124737 3.740 3.054 1.244 -3.3857 -0.4842 0.2846 + 906TIP3 H224738 3.695 2.941 1.335 2.7210 -3.8770 -0.4081 + 907TIP3 OH224739 0.594 3.165 7.068 0.2265 0.0500 0.0256 + 907TIP3 H124740 0.547 3.102 7.123 -1.0060 0.0675 -0.9688 + 907TIP3 H224741 0.665 3.115 7.030 0.6972 -0.1256 1.1072 + 908TIP3 OH224742 6.016 6.444 1.969 0.0437 0.0203 0.2246 + 908TIP3 H124743 5.922 6.455 1.962 -0.1556 -0.1263 2.2903 + 908TIP3 H224744 6.044 6.422 1.880 -1.8481 0.1213 -0.4297 + 909TIP3 OH224745 3.886 2.911 7.443 -0.0411 -0.7397 0.3049 + 909TIP3 H124746 3.941 2.877 7.513 -0.3425 -0.5960 0.6091 + 909TIP3 H224747 3.907 2.856 7.367 -0.6128 -1.6892 0.8187 + 910TIP3 OH224748 5.787 3.232 1.591 -0.3592 0.2509 -0.0012 + 910TIP3 H124749 5.740 3.297 1.644 0.9666 0.8409 0.5010 + 910TIP3 H224750 5.767 3.148 1.633 -0.7967 0.5100 0.3219 + 911TIP3 OH224751 7.208 1.385 7.433 -0.3780 -0.1857 -0.2050 + 911TIP3 H124752 7.115 1.379 7.408 -0.1785 0.3221 -1.0913 + 911TIP3 H224753 7.230 1.478 7.423 -0.1416 -0.0487 1.3836 + 912TIP3 OH224754 2.780 5.043 9.377 -0.4300 0.7665 0.0567 + 912TIP3 H124755 2.801 5.007 9.290 -0.1198 1.8447 -0.3290 + 912TIP3 H224756 2.861 5.086 9.404 0.9639 -2.9477 2.7226 + 913TIP3 OH224757 3.124 2.400 8.544 -0.1516 -0.3565 -0.2940 + 913TIP3 H124758 3.216 2.420 8.529 -0.0687 -1.4169 -1.3569 + 913TIP3 H224759 3.098 2.347 8.468 -1.8481 0.5584 -0.4128 + 914TIP3 OH224760 5.734 1.544 6.483 -0.7747 0.5214 0.3334 + 914TIP3 H124761 5.676 1.477 6.446 -2.0060 0.8136 1.6683 + 914TIP3 H224762 5.816 1.497 6.501 -1.2479 -0.3714 0.2498 + 915TIP3 OH224763 2.944 7.124 7.168 0.0305 -0.2757 0.4004 + 915TIP3 H124764 2.979 7.149 7.253 -0.2718 1.3283 0.0795 + 915TIP3 H224765 3.021 7.118 7.111 0.0486 0.6807 0.3119 + 916TIP3 OH224766 4.539 1.502 1.871 -0.6077 0.2524 -0.4544 + 916TIP3 H124767 4.557 1.459 1.787 1.4242 2.9417 -1.5655 + 916TIP3 H224768 4.460 1.553 1.855 -1.2027 -0.5337 -0.1277 + 917TIP3 OH224769 0.236 4.557 7.157 -0.3403 0.2473 0.2926 + 917TIP3 H124770 0.230 4.480 7.214 0.8781 -0.7259 -0.8288 + 917TIP3 H224771 0.250 4.521 7.070 -0.7991 1.7371 -0.4270 + 918TIP3 OH224772 0.946 3.125 7.128 0.3183 -0.1408 0.4171 + 918TIP3 H124773 1.039 3.127 7.151 0.2095 -0.5957 0.9358 + 918TIP3 H224774 0.928 3.032 7.112 -0.1535 -0.1162 0.7906 + 919TIP3 OH224775 2.803 3.003 7.924 -0.6331 0.2130 0.4567 + 919TIP3 H124776 2.844 2.935 7.870 0.8140 -0.6178 2.4657 + 919TIP3 H224777 2.827 3.085 7.881 0.9284 -0.3915 0.0745 + 920TIP3 OH224778 5.153 0.275 7.930 -0.2511 -0.1270 0.1404 + 920TIP3 H124779 5.208 0.348 7.903 -0.7778 0.5288 0.8116 + 920TIP3 H224780 5.105 0.307 8.006 -2.0503 -0.4416 -0.7965 + 921TIP3 OH224781 4.224 4.608 0.895 0.0767 0.2487 0.1875 + 921TIP3 H124782 4.139 4.575 0.865 0.0842 -1.3117 1.7104 + 921TIP3 H224783 4.287 4.578 0.830 -0.0409 -2.1823 1.0980 + 922TIP3 OH224784 6.728 4.944 8.068 -1.2847 0.1754 0.4127 + 922TIP3 H124785 6.682 5.019 8.029 -1.2762 -0.3316 -0.5901 + 922TIP3 H224786 6.811 4.939 8.021 -1.5386 -0.8339 0.0466 + 923TIP3 OH224787 5.388 7.483 3.176 0.7294 -0.3522 -0.0997 + 923TIP3 H124788 5.418 7.461 3.087 -1.0892 -0.3462 -0.7573 + 923TIP3 H224789 5.421 7.412 3.231 0.2572 -1.4025 -1.1230 + 924TIP3 OH224790 7.099 4.559 9.570 1.0435 -0.6461 0.0561 + 924TIP3 H124791 7.118 4.467 9.549 -0.1250 -1.2922 1.6933 + 924TIP3 H224792 7.086 4.560 9.664 1.5551 1.3274 0.1440 + 925TIP3 OH224793 3.855 1.117 0.381 0.4976 0.4483 0.1467 + 925TIP3 H124794 3.803 1.161 0.314 -0.9953 0.6699 1.3890 + 925TIP3 H224795 3.896 1.043 0.335 0.9889 1.6148 -1.3829 + 926TIP3 OH224796 2.229 4.771 8.232 0.0013 -0.3652 0.1121 + 926TIP3 H124797 2.315 4.738 8.258 -1.0070 -1.7279 1.9577 + 926TIP3 H224798 2.167 4.711 8.273 -1.8758 1.3933 0.0143 + 927TIP3 OH224799 2.222 0.846 7.872 -0.4023 0.0972 -0.3214 + 927TIP3 H124800 2.130 0.870 7.883 -0.9297 -2.1474 0.7839 + 927TIP3 H224801 2.221 0.751 7.862 1.8948 -0.2380 1.6081 + 928TIP3 OH224802 3.260 4.122 0.928 0.1216 -0.8690 0.1527 + 928TIP3 H124803 3.221 4.037 0.949 -1.0839 0.0411 1.8030 + 928TIP3 H224804 3.205 4.158 0.858 -0.0298 -0.9732 0.2199 + 929TIP3 OH224805 3.062 5.910 7.793 0.3112 0.0309 -0.3300 + 929TIP3 H124806 3.073 5.841 7.858 -0.6048 -0.4702 -0.6846 + 929TIP3 H224807 3.138 5.902 7.736 1.3956 0.8148 0.9630 + 930TIP3 OH224808 6.557 5.374 1.822 -0.3655 -0.1728 0.2260 + 930TIP3 H124809 6.547 5.286 1.785 0.6574 0.3665 -1.4398 + 930TIP3 H224810 6.636 5.409 1.780 0.1430 0.9705 2.0379 + 931TIP3 OH224811 5.035 3.451 8.252 0.0495 0.0625 0.0127 + 931TIP3 H124812 5.016 3.417 8.339 -0.7126 -0.7229 -0.4521 + 931TIP3 H224813 5.087 3.382 8.210 2.2820 1.2986 0.5385 + 932TIP3 OH224814 1.241 0.095 9.343 -0.1918 -0.3355 0.1119 + 932TIP3 H124815 1.276 0.007 9.355 -0.8644 -0.5685 0.4463 + 932TIP3 H224816 1.265 0.119 9.254 -1.9645 -1.7939 -0.8402 + 933TIP3 OH224817 5.215 1.157 7.535 -0.4618 0.0733 0.2990 + 933TIP3 H124818 5.127 1.161 7.574 0.2245 0.5550 1.8838 + 933TIP3 H224819 5.251 1.074 7.565 0.3252 0.7549 1.3191 + 934TIP3 OH224820 5.791 1.133 1.946 -0.5656 0.4794 0.8357 + 934TIP3 H124821 5.881 1.157 1.922 -0.3695 -1.2409 -0.3432 + 934TIP3 H224822 5.798 1.047 1.986 -1.7967 -0.2724 -0.4643 + 935TIP3 OH224823 0.354 2.008 9.815 0.4662 0.6175 -0.1138 + 935TIP3 H124824 0.425 1.964 9.862 1.0760 -0.2474 -1.7726 + 935TIP3 H224825 0.287 2.024 9.882 1.8317 0.6568 1.3121 + 936TIP3 OH224826 3.712 3.424 0.962 0.1121 -0.2460 -0.2570 + 936TIP3 H124827 3.653 3.471 0.903 1.7672 -0.8174 -2.5243 + 936TIP3 H224828 3.799 3.459 0.942 1.0013 -2.0383 0.2439 + 937TIP3 OH224829 3.688 3.694 1.084 0.0355 0.2821 0.0401 + 937TIP3 H124830 3.675 3.610 1.128 -0.4518 -0.5380 -1.5892 + 937TIP3 H224831 3.775 3.687 1.044 -0.4401 0.0965 -0.9980 + 938TIP3 OH224832 6.401 1.136 9.594 -0.0761 -0.3575 -0.8142 + 938TIP3 H124833 6.407 1.082 9.673 1.7811 0.6852 -0.1788 + 938TIP3 H224834 6.373 1.076 9.526 2.2060 -2.2652 -0.2084 + 939TIP3 OH224835 7.108 2.604 0.103 0.3960 -0.0829 -0.1956 + 939TIP3 H124836 7.134 2.513 0.119 -0.3940 -0.3400 -0.3403 + 939TIP3 H224837 7.034 2.619 0.161 -0.9408 -0.2598 -1.7622 + 940TIP3 OH224838 0.541 0.219 8.843 -0.0270 -0.5946 -0.8415 + 940TIP3 H124839 0.536 0.202 8.749 -2.3539 -0.3244 -0.8145 + 940TIP3 H224840 0.557 0.313 8.849 0.2681 -0.6346 -0.9481 + 941TIP3 OH224841 5.370 0.729 2.024 0.0500 0.8526 0.4323 + 941TIP3 H124842 5.445 0.687 1.983 -0.7639 -1.4909 1.1886 + 941TIP3 H224843 5.402 0.815 2.051 2.3735 0.0339 0.4618 + 942TIP3 OH224844 6.101 6.673 9.519 0.1951 -0.0578 0.6843 + 942TIP3 H124845 6.140 6.760 9.529 -0.5720 0.7318 -2.3360 + 942TIP3 H224846 6.012 6.682 9.551 0.6355 -0.2574 2.0252 + 943TIP3 OH224847 5.537 2.290 7.434 -0.5753 -0.3731 0.3182 + 943TIP3 H124848 5.578 2.377 7.438 -1.8765 0.2596 0.1685 + 943TIP3 H224849 5.603 2.236 7.391 1.0371 0.0600 2.0637 + 944TIP3 OH224850 7.449 5.559 7.678 -0.3207 -0.0561 -0.2830 + 944TIP3 H124851 7.361 5.521 7.672 -0.2349 -0.1741 -0.8989 + 944TIP3 H224852 7.503 5.489 7.716 -0.9259 0.7805 2.3286 + 945TIP3 OH224853 7.332 3.685 9.042 -0.2054 -0.4959 -0.5479 + 945TIP3 H124854 7.321 3.740 8.965 0.4293 0.3116 -0.0760 + 945TIP3 H224855 7.410 3.718 9.085 -0.2888 -1.2286 0.2031 + 946TIP3 OH224856 3.994 2.032 2.336 0.0487 0.2117 -0.1133 + 946TIP3 H124857 4.018 2.060 2.425 -0.1881 0.9769 -0.2796 + 946TIP3 H224858 3.898 2.034 2.336 -0.0287 -1.8380 0.2435 + 947TIP3 OH224859 0.878 6.034 8.500 0.3735 0.4669 -0.6011 + 947TIP3 H124860 0.844 5.979 8.429 0.6494 -0.1485 -0.2554 + 947TIP3 H224861 0.823 6.013 8.575 0.8085 0.2786 -0.3320 + 948TIP3 OH224862 1.404 5.081 2.121 -0.3321 0.2468 -0.3772 + 948TIP3 H124863 1.342 5.119 2.184 1.4459 2.5266 0.1467 + 948TIP3 H224864 1.448 5.011 2.169 -1.9119 -0.9006 -0.5211 + 949TIP3 OH224865 1.385 2.568 1.795 0.1686 -0.3896 0.1355 + 949TIP3 H124866 1.424 2.481 1.798 -1.0548 -0.9877 -0.4782 + 949TIP3 H224867 1.418 2.612 1.873 0.6414 -1.4717 0.5655 + 950TIP3 OH224868 3.215 6.916 8.793 -0.4720 -0.4474 -0.3249 + 950TIP3 H124869 3.246 6.982 8.855 0.1704 0.7667 -1.8675 + 950TIP3 H224870 3.187 6.967 8.716 -1.2110 -1.8959 -1.0471 + 951TIP3 OH224871 7.277 6.554 7.551 -0.3882 -0.2079 0.5657 + 951TIP3 H124872 7.313 6.533 7.465 -1.2871 1.3153 -0.2134 + 951TIP3 H224873 7.333 6.505 7.612 1.1242 -0.2483 -0.7807 + 952TIP3 OH224874 0.605 4.221 0.598 0.4369 -0.6148 -0.1000 + 952TIP3 H124875 0.662 4.156 0.640 0.3710 0.1561 1.2370 + 952TIP3 H224876 0.516 4.188 0.615 0.4114 -0.3178 0.3649 + 953TIP3 OH224877 4.107 2.169 7.384 -0.0398 0.0028 -0.5029 + 953TIP3 H124878 4.169 2.240 7.369 -0.0003 -0.0759 -0.7150 + 953TIP3 H224879 4.119 2.110 7.309 3.0341 -2.5165 1.7258 + 954TIP3 OH224880 6.655 6.483 1.975 0.0088 -0.0596 0.0020 + 954TIP3 H124881 6.661 6.579 1.968 0.9188 -0.1812 -1.2252 + 954TIP3 H224882 6.646 6.453 1.885 -0.6303 -1.1208 0.4062 + 955TIP3 OH224883 0.182 1.742 7.192 -0.5178 0.6797 0.1042 + 955TIP3 H124884 0.157 1.790 7.113 -0.4136 0.7154 0.0929 + 955TIP3 H224885 0.162 1.650 7.171 -1.8356 0.8419 0.5633 + 956TIP3 OH224886 5.034 3.183 9.373 -0.2197 0.3380 0.2037 + 956TIP3 H124887 5.085 3.180 9.453 -0.7908 -0.4263 0.5601 + 956TIP3 H224888 5.094 3.153 9.305 0.4298 1.5153 0.2372 + 957TIP3 OH224889 2.657 6.236 2.293 -0.1977 -0.3179 0.8318 + 957TIP3 H124890 2.682 6.153 2.334 -0.9702 -0.0841 1.8176 + 957TIP3 H224891 2.672 6.302 2.361 -1.7417 0.0529 0.8411 + 958TIP3 OH224892 5.762 1.185 7.528 0.4193 -0.4700 -0.1763 + 958TIP3 H124893 5.791 1.179 7.619 -0.6622 0.6056 0.2621 + 958TIP3 H224894 5.804 1.111 7.485 2.6397 0.1713 0.7203 + 959TIP3 OH224895 6.919 0.451 9.407 0.1605 0.4023 -0.1249 + 959TIP3 H124896 6.972 0.522 9.374 -1.0103 0.4879 -1.9509 + 959TIP3 H224897 6.839 0.493 9.439 -0.2850 -0.0263 -0.6554 + 960TIP3 OH224898 3.590 2.667 2.539 -0.1091 -0.5175 1.0488 + 960TIP3 H124899 3.603 2.644 2.630 -1.0295 -1.1136 1.0397 + 960TIP3 H224900 3.594 2.584 2.492 -0.0432 -0.2608 0.5903 + 961TIP3 OH224901 6.768 1.742 1.724 0.1324 -0.4941 -0.2132 + 961TIP3 H124902 6.796 1.828 1.755 -1.3662 0.1684 -0.6197 + 961TIP3 H224903 6.829 1.721 1.653 2.2377 -1.0647 1.6384 + 962TIP3 OH224904 6.967 6.203 1.542 0.1476 0.5096 0.2792 + 962TIP3 H124905 6.996 6.132 1.485 -1.3043 -0.6155 0.8742 + 962TIP3 H224906 6.886 6.234 1.501 0.5155 1.5192 0.2913 + 963TIP3 OH224907 2.283 3.413 8.887 0.4548 0.4987 0.4052 + 963TIP3 H124908 2.356 3.389 8.829 -0.2047 -0.8824 0.0846 + 963TIP3 H224909 2.223 3.338 8.882 -0.1828 0.8573 1.9873 + 964TIP3 OH224910 6.987 3.439 2.316 0.2173 0.0902 0.4617 + 964TIP3 H124911 6.979 3.494 2.238 -0.7833 -0.5183 0.1187 + 964TIP3 H224912 7.080 3.414 2.319 0.5825 1.3967 0.3654 + 965TIP3 OH224913 3.952 0.200 8.740 -0.2410 -0.5486 0.3308 + 965TIP3 H124914 3.924 0.149 8.664 1.3664 -1.4450 0.3157 + 965TIP3 H224915 3.947 0.291 8.710 0.3950 -0.8852 -0.8702 + 966TIP3 OH224916 2.367 0.624 1.708 0.1681 -0.1435 -0.2378 + 966TIP3 H124917 2.448 0.620 1.759 0.3958 -1.0584 -0.6525 + 966TIP3 H224918 2.307 0.674 1.763 0.5646 -0.6892 0.7258 + 967TIP3 OH224919 1.088 5.089 1.577 0.2998 0.2384 -0.1597 + 967TIP3 H124920 1.043 5.133 1.650 3.4365 0.5641 1.7618 + 967TIP3 H224921 1.092 5.156 1.508 -1.7397 0.2930 -0.2990 + 968TIP3 OH224922 0.941 5.530 7.454 -0.4633 -0.1124 -0.1070 + 968TIP3 H124923 0.967 5.537 7.362 -0.4350 -1.8293 -0.2668 + 968TIP3 H224924 0.879 5.457 7.455 -0.2384 -0.2983 1.2795 + 969TIP3 OH224925 1.112 2.563 1.820 0.0642 0.0747 -0.4346 + 969TIP3 H124926 1.114 2.535 1.912 1.4215 1.4381 -0.0060 + 969TIP3 H224927 1.204 2.572 1.795 -0.2876 0.8298 -1.5711 + 970TIP3 OH224928 2.433 2.622 0.642 -0.2675 -0.0189 -0.4337 + 970TIP3 H124929 2.462 2.660 0.725 -1.1507 0.3426 -0.2760 + 970TIP3 H224930 2.337 2.617 0.650 -0.4793 1.0573 -1.8515 + 971TIP3 OH224931 7.031 5.859 8.313 -0.0634 -0.5198 0.8874 + 971TIP3 H124932 7.125 5.860 8.333 0.4248 -0.6364 -1.1976 + 971TIP3 H224933 7.026 5.846 8.218 -2.0699 2.6934 0.3773 + 972TIP3 OH224934 5.844 3.224 0.098 -0.3425 -0.0539 -0.2879 + 972TIP3 H124935 5.820 3.194 0.186 -0.6014 1.4881 0.1958 + 972TIP3 H224936 5.890 3.307 0.113 -0.8423 0.4866 -1.6287 + 973TIP3 OH224937 5.355 2.589 0.527 0.8803 0.5432 -0.5473 + 973TIP3 H124938 5.425 2.641 0.487 0.7742 1.8201 0.8403 + 973TIP3 H224939 5.343 2.628 0.614 -0.1057 -1.0104 0.0490 + 974TIP3 OH224940 2.152 5.543 2.104 0.7901 -0.6368 -0.3775 + 974TIP3 H124941 2.107 5.626 2.122 -0.8815 -1.4368 -0.6562 + 974TIP3 H224942 2.237 5.551 2.148 0.3003 0.8638 0.3442 + 975TIP3 OH224943 2.617 3.252 7.548 -0.1990 -0.0600 0.0660 + 975TIP3 H124944 2.565 3.231 7.470 -0.2564 0.4546 -0.0367 + 975TIP3 H224945 2.695 3.295 7.514 0.0995 -0.4562 0.2503 + 976TIP3 OH224946 3.663 6.649 1.654 0.4605 0.5732 -0.0015 + 976TIP3 H124947 3.609 6.655 1.733 -0.1348 -1.9757 -0.1591 + 976TIP3 H224948 3.602 6.657 1.582 0.7357 0.7983 -0.2143 + 977TIP3 OH224949 5.232 2.419 3.072 0.5307 0.2684 -0.3604 + 977TIP3 H124950 5.322 2.386 3.074 1.0989 1.6265 2.3942 + 977TIP3 H224951 5.242 2.514 3.078 -1.1067 0.5388 -1.3194 + 978TIP3 OH224952 3.200 3.387 9.019 -0.1300 0.5717 0.0724 + 978TIP3 H124953 3.256 3.346 9.086 -0.9570 -0.6474 0.0640 + 978TIP3 H224954 3.252 3.382 8.939 2.0740 4.5777 0.9818 + 979TIP3 OH224955 4.239 3.251 8.731 -0.1664 -0.0802 -0.4056 + 979TIP3 H124956 4.179 3.273 8.802 -0.9823 -2.0612 -0.4035 + 979TIP3 H224957 4.297 3.326 8.724 -2.7212 2.0392 -0.5289 + 980TIP3 OH224958 6.810 5.101 8.653 0.0791 -0.2734 0.0073 + 980TIP3 H124959 6.906 5.105 8.653 0.0667 0.0952 0.3334 + 980TIP3 H224960 6.788 5.064 8.568 0.5903 -2.8468 0.9210 + 981TIP3 OH224961 2.866 4.351 7.325 -0.2282 0.1335 0.1894 + 981TIP3 H124962 2.777 4.326 7.351 -0.1698 0.9118 1.1838 + 981TIP3 H224963 2.853 4.403 7.246 -0.7657 1.1693 0.9407 + 982TIP3 OH224964 1.537 1.187 9.488 0.2739 -0.1108 -0.1272 + 982TIP3 H124965 1.521 1.231 9.571 0.5450 -0.7061 0.2447 + 982TIP3 H224966 1.588 1.250 9.437 -0.6862 0.6288 -0.2053 + 983TIP3 OH224967 4.087 6.137 9.601 -0.0666 -0.0543 0.1622 + 983TIP3 H124968 4.033 6.214 9.613 1.9886 1.3129 1.2008 + 983TIP3 H224969 4.137 6.154 9.521 -0.3583 -0.8069 -0.1918 + 984TIP3 OH224970 3.003 6.150 9.561 0.1904 0.2571 -0.1403 + 984TIP3 H124971 2.916 6.142 9.600 1.1217 -0.3575 1.8949 + 984TIP3 H224972 3.002 6.089 9.487 -0.9429 -0.0951 0.1461 + 985TIP3 OH224973 4.053 6.007 2.922 -0.1628 -0.2439 -0.1218 + 985TIP3 H124974 3.964 5.975 2.909 0.0865 -0.7158 -0.6964 + 985TIP3 H224975 4.096 5.941 2.975 0.4414 -1.0580 -1.5608 + 986TIP3 OH224976 5.208 5.283 9.913 0.7040 -0.6170 0.1908 + 986TIP3 H124977 5.200 5.211 9.975 0.5607 0.7602 1.8667 + 986TIP3 H224978 5.125 5.330 9.921 1.2875 0.4553 0.1065 + 987TIP3 OH224979 0.764 3.537 1.774 0.3735 -0.0468 -0.4036 + 987TIP3 H124980 0.724 3.512 1.690 0.6147 1.2999 -0.9480 + 987TIP3 H224981 0.834 3.473 1.787 -1.1082 -1.6821 -0.0553 + 988TIP3 OH224982 3.078 7.070 9.111 0.7277 -0.3565 0.4648 + 988TIP3 H124983 3.023 7.055 9.034 1.6627 1.5235 -0.6722 + 988TIP3 H224984 3.159 7.022 9.092 0.9859 0.1652 0.1949 + 989TIP3 OH224985 2.962 2.007 6.941 -0.2177 0.0693 0.2670 + 989TIP3 H124986 3.049 2.037 6.968 -0.3698 0.2773 0.5372 + 989TIP3 H224987 2.926 2.081 6.891 -0.2673 0.0132 0.2199 + 990TIP3 OH224988 6.614 2.864 2.376 0.0314 -0.0957 -0.0748 + 990TIP3 H124989 6.634 2.930 2.443 -0.1041 -0.5808 0.4565 + 990TIP3 H224990 6.546 2.810 2.417 0.6389 -0.9875 -0.2231 + 991TIP3 OH224991 7.414 0.526 3.478 -0.1074 0.7612 -0.0051 + 991TIP3 H124992 7.353 0.503 3.408 0.7288 0.1904 -0.5532 + 991TIP3 H224993 7.497 0.541 3.434 0.7216 -0.7358 0.9719 + 992TIP3 OH224994 3.056 3.710 0.512 -0.0289 0.1951 -0.0161 + 992TIP3 H124995 3.115 3.731 0.440 -0.6626 -1.2040 -0.9950 + 992TIP3 H224996 2.997 3.784 0.518 -0.0817 0.2467 -1.0716 + 993TIP3 OH224997 5.762 0.098 0.312 -0.1773 0.1892 -0.3392 + 993TIP3 H124998 5.833 0.144 0.267 0.6939 0.0336 0.8337 + 993TIP3 H224999 5.788 0.097 0.404 -1.3213 -0.5860 0.0038 + 994TIP3 OH225000 5.490 2.069 8.367 0.1487 0.3090 -0.2981 + 994TIP3 H125001 5.421 2.133 8.346 -0.1148 0.1840 0.1744 + 994TIP3 H225002 5.482 2.002 8.299 0.6392 0.9347 -0.9892 + 995TIP3 OH225003 5.675 4.505 7.858 0.5357 -0.4665 0.0939 + 995TIP3 H125004 5.597 4.560 7.861 0.0812 -1.0361 -0.8649 + 995TIP3 H225005 5.665 4.445 7.932 1.0136 0.6765 1.1182 + 996TIP3 OH225006 5.963 1.741 9.212 0.1962 0.3719 -0.1197 + 996TIP3 H125007 5.991 1.725 9.302 2.1368 -1.9066 -1.0210 + 996TIP3 H225008 6.044 1.738 9.161 -0.4117 4.4322 -1.7360 + 997TIP3 OH225009 1.367 1.551 1.550 0.1247 0.8151 0.0961 + 997TIP3 H125010 1.444 1.585 1.505 0.8321 -1.5584 -0.6770 + 997TIP3 H225011 1.397 1.532 1.639 0.7034 -0.7094 -0.3799 + 998TIP3 OH225012 7.556 4.954 2.959 0.1487 0.3402 -0.0013 + 998TIP3 H125013 7.475 4.977 2.911 0.2671 0.5522 -0.1043 + 998TIP3 H225014 7.618 4.932 2.890 0.0909 -0.1177 0.0928 + 999TIP3 OH225015 0.241 7.023 9.912 -0.5938 -0.3826 -0.2432 + 999TIP3 H125016 0.335 7.035 9.925 -0.2149 -2.8893 -0.2191 + 999TIP3 H225017 0.226 7.051 9.821 0.1018 0.3162 -0.1560 + 1000TIP3 OH225018 2.347 5.207 0.322 -0.6912 -0.1432 -0.2568 + 1000TIP3 H125019 2.343 5.148 0.247 2.6572 -2.1069 0.9023 + 1000TIP3 H225020 2.334 5.151 0.398 -0.3187 1.1370 0.7934 + 1001TIP3 OH225021 0.604 4.699 1.943 -0.0096 0.0378 0.0493 + 1001TIP3 H125022 0.536 4.757 1.910 0.9514 0.2840 -1.6026 + 1001TIP3 H225023 0.592 4.699 2.038 -1.6809 0.8365 -0.1354 + 1002TIP3 OH225024 4.235 7.432 6.992 -0.1114 0.1611 -0.1310 + 1002TIP3 H125025 4.265 7.487 7.064 -0.2439 0.1850 -0.0927 + 1002TIP3 H225026 4.220 7.493 6.920 1.6738 -0.0659 -0.7324 + 1003TIP3 OH225027 5.418 6.537 8.777 0.0721 0.3845 -0.0417 + 1003TIP3 H125028 5.430 6.571 8.865 0.3213 -0.4911 0.2765 + 1003TIP3 H225029 5.506 6.511 8.748 0.2151 1.9395 -1.1048 + 1004TIP3 OH225030 7.543 0.648 1.513 0.4506 -0.0341 -0.4479 + 1004TIP3 H125031 7.505 0.562 1.528 -0.5519 0.3933 -0.4422 + 1004TIP3 H225032 7.468 0.707 1.510 1.1482 0.9013 -0.0361 + 1005TIP3 OH225033 1.188 4.374 7.078 -0.6378 0.3388 -0.0512 + 1005TIP3 H125034 1.280 4.361 7.100 -0.7542 0.0679 0.3040 + 1005TIP3 H225035 1.164 4.295 7.030 -1.1628 -0.4812 1.4827 + 1006TIP3 OH225036 0.629 3.054 2.392 0.1221 -0.0749 -0.4957 + 1006TIP3 H125037 0.545 3.092 2.416 -0.1886 -0.0751 -1.5318 + 1006TIP3 H225038 0.690 3.127 2.396 0.8072 -0.6490 3.4029 + 1007TIP3 OH225039 4.549 1.218 7.251 -0.3421 -0.2800 0.1133 + 1007TIP3 H125040 4.566 1.304 7.212 -0.3322 -0.2821 0.1127 + 1007TIP3 H225041 4.550 1.158 7.176 0.9176 -0.4634 0.2553 + 1008TIP3 OH225042 5.712 6.978 9.095 0.4287 0.1461 0.0565 + 1008TIP3 H125043 5.757 6.895 9.080 0.5120 0.0916 0.5785 + 1008TIP3 H225044 5.619 6.954 9.104 0.3817 0.1772 -0.3495 + 1009TIP3 OH225045 7.298 5.945 8.362 0.3588 -0.4025 -0.5875 + 1009TIP3 H125046 7.278 5.943 8.455 -0.4948 3.1617 -0.5211 + 1009TIP3 H225047 7.385 5.904 8.354 0.5087 -0.6511 1.7651 + 1010TIP3 OH225048 5.219 2.243 8.368 0.2116 -0.3319 0.2190 + 1010TIP3 H125049 5.144 2.298 8.346 1.3702 1.1703 -0.1202 + 1010TIP3 H225050 5.263 2.229 8.284 0.9129 -0.2601 0.5681 + 1011TIP3 OH225051 7.335 4.352 9.796 0.1206 0.1259 0.4326 + 1011TIP3 H125052 7.388 4.431 9.792 2.7976 -1.5146 0.7719 + 1011TIP3 H225053 7.329 4.322 9.706 -0.6753 0.5610 0.3352 + 1012TIP3 OH225054 7.190 4.956 8.850 -0.0647 0.0163 -0.5465 + 1012TIP3 H125055 7.131 4.923 8.782 -2.7251 1.7731 0.7331 + 1012TIP3 H225056 7.222 5.039 8.816 -1.1574 0.7480 0.1454 + 1013TIP3 OH225057 2.851 1.020 1.968 -0.6027 -0.6720 0.2667 + 1013TIP3 H125058 2.911 1.063 2.028 -0.8176 0.2717 -0.1708 + 1013TIP3 H225059 2.878 0.929 1.967 1.5605 -0.0905 -0.7709 + 1014TIP3 OH225060 5.992 6.777 7.634 0.1734 0.2482 -0.4193 + 1014TIP3 H125061 6.079 6.810 7.657 -0.0069 0.3039 0.1852 + 1014TIP3 H225062 5.931 6.836 7.677 -0.1615 -0.1961 -0.2782 + 1015TIP3 OH225063 3.526 3.216 8.537 0.1926 0.1437 -0.3905 + 1015TIP3 H125064 3.468 3.172 8.599 1.2357 1.2511 1.4687 + 1015TIP3 H225065 3.569 3.145 8.489 0.5670 -0.8292 1.3198 + 1016TIP3 OH225066 6.612 1.414 1.331 0.0128 0.1907 -0.3102 + 1016TIP3 H125067 6.594 1.370 1.414 -1.6520 -1.0344 -1.2547 + 1016TIP3 H225068 6.705 1.401 1.317 -0.1328 -1.7478 0.2076 + 1017TIP3 OH225069 7.345 2.893 1.608 0.5537 -0.2178 0.4740 + 1017TIP3 H125070 7.324 2.814 1.658 1.2858 0.3766 1.7735 + 1017TIP3 H225071 7.280 2.957 1.637 -0.3780 -0.4611 -0.9717 + 1018TIP3 OH225072 2.675 2.339 9.551 0.0258 0.1429 0.0344 + 1018TIP3 H125073 2.669 2.435 9.545 0.2137 0.0819 -1.5892 + 1018TIP3 H225074 2.651 2.319 9.642 -1.9230 1.5613 -0.1154 + 1019TIP3 OH225075 4.486 7.592 8.876 0.0506 0.4313 -0.0324 + 1019TIP3 H125076 4.528 7.584 8.791 -0.6591 -1.5224 -0.2524 + 1019TIP3 H225077 4.445 7.679 8.875 -0.2053 0.3282 -1.8116 + 1020TIP3 OH225078 3.407 1.229 8.811 -0.4968 -0.0507 -0.4013 + 1020TIP3 H125079 3.358 1.248 8.890 -0.0937 -2.0615 0.3972 + 1020TIP3 H225080 3.348 1.251 8.739 -1.9697 -0.9072 0.5106 + 1021TIP3 OH225081 6.178 1.176 2.939 -0.0561 0.4555 0.0752 + 1021TIP3 H125082 6.137 1.165 3.025 -0.6004 1.3096 -0.0697 + 1021TIP3 H225083 6.267 1.141 2.951 -0.5268 -0.6013 0.6294 + 1022TIP3 OH225084 6.771 0.437 7.699 -0.1049 -0.2389 0.3960 + 1022TIP3 H125085 6.697 0.383 7.728 -0.6806 0.9362 1.2072 + 1022TIP3 H225086 6.841 0.416 7.761 -0.4503 0.2135 0.9499 + 1023TIP3 OH225087 5.278 2.572 8.217 -0.1036 -0.0407 -0.0533 + 1023TIP3 H125088 5.271 2.604 8.127 0.3701 0.1931 -0.0115 + 1023TIP3 H225089 5.191 2.538 8.237 -0.4452 0.6533 -0.3214 + 1024TIP3 OH225090 0.949 0.826 1.794 -0.0694 -0.5789 -0.6018 + 1024TIP3 H125091 0.862 0.805 1.828 -0.0075 -1.4948 -0.9688 + 1024TIP3 H225092 0.937 0.836 1.700 0.0665 0.2166 -0.5409 + 1025TIP3 OH225093 4.474 5.029 7.746 -0.0597 -0.0553 -0.0506 + 1025TIP3 H125094 4.436 5.102 7.697 -0.2777 -0.8052 -1.0104 + 1025TIP3 H225095 4.404 4.964 7.751 -0.1806 0.1534 1.6117 + 1026TIP3 OH225096 2.501 0.902 2.407 -0.4370 -0.2937 0.0196 + 1026TIP3 H125097 2.415 0.905 2.450 -0.4822 0.8695 -0.1159 + 1026TIP3 H225098 2.554 0.845 2.463 -0.8852 0.1247 0.8906 + 1027TIP3 OH225099 3.512 1.062 2.102 0.3346 0.0403 0.1127 + 1027TIP3 H125100 3.596 1.073 2.147 -0.3429 0.6754 1.2618 + 1027TIP3 H225101 3.503 0.967 2.091 1.1119 -0.0448 0.1228 + 1028TIP3 OH225102 0.974 2.310 7.441 0.2930 -0.4537 -0.1332 + 1028TIP3 H125103 0.952 2.402 7.457 -1.4021 -0.9363 0.5497 + 1028TIP3 H225104 1.069 2.306 7.450 0.1937 0.7815 2.3454 + 1029TIP3 OH225105 1.803 2.864 0.805 0.3427 -0.3252 -0.5542 + 1029TIP3 H125106 1.740 2.869 0.734 0.5206 0.8279 -0.6436 + 1029TIP3 H225107 1.799 2.773 0.834 -0.6167 -0.5073 -1.2216 + 1030TIP3 OH225108 4.417 2.576 8.013 -0.7066 0.4249 0.3473 + 1030TIP3 H125109 4.460 2.555 8.097 -0.8159 0.6075 0.4485 + 1030TIP3 H225110 4.375 2.660 8.028 0.9104 1.4252 -0.4944 + 1031TIP3 OH225111 6.207 4.237 7.798 -0.3967 0.3883 -0.4609 + 1031TIP3 H125112 6.187 4.230 7.705 0.0810 -2.4776 -0.4236 + 1031TIP3 H225113 6.183 4.327 7.821 2.2225 2.2323 -3.9585 + 1032TIP3 OH225114 4.139 4.201 9.375 0.4597 0.2777 -0.0053 + 1032TIP3 H125115 4.054 4.190 9.333 0.0928 0.2916 0.7258 + 1032TIP3 H225116 4.120 4.210 9.468 1.1621 1.5850 0.0375 + 1033TIP3 OH225117 3.198 2.395 9.662 0.0653 0.1953 0.5561 + 1033TIP3 H125118 3.145 2.327 9.703 0.9640 -0.8312 0.0596 + 1033TIP3 H225119 3.143 2.474 9.665 -0.7382 -0.3875 1.7185 + 1034TIP3 OH225120 5.418 2.798 2.024 -0.0113 0.3205 -0.0196 + 1034TIP3 H125121 5.359 2.744 1.972 -0.8395 0.6354 0.5518 + 1034TIP3 H225122 5.417 2.883 1.980 -0.6553 0.5661 0.4602 + 1035TIP3 OH225123 2.317 1.887 8.994 0.7460 -0.5585 0.8593 + 1035TIP3 H125124 2.359 1.967 9.026 -1.8960 1.0958 0.5206 + 1035TIP3 H225125 2.342 1.820 9.056 -1.1323 1.6776 4.3400 + 1036TIP3 OH225126 7.342 4.973 1.510 -0.2151 -0.6048 0.0122 + 1036TIP3 H125127 7.398 5.034 1.463 0.4540 -2.1584 -1.3221 + 1036TIP3 H225128 7.402 4.924 1.566 -0.9469 0.9295 2.2800 + 1037TIP3 OH225129 2.152 2.804 8.471 -0.0924 -0.0818 -0.1804 + 1037TIP3 H125130 2.227 2.800 8.412 -0.6208 -0.6365 -0.8455 + 1037TIP3 H225131 2.076 2.788 8.414 -0.7178 0.5078 0.4669 + 1038TIP3 OH225132 1.976 6.218 2.205 0.3965 0.4785 -0.0214 + 1038TIP3 H125133 2.022 6.283 2.150 0.4809 -0.2849 -0.8735 + 1038TIP3 H225134 2.037 6.145 2.210 -0.2471 -0.0742 -0.1915 + 1039TIP3 OH225135 0.143 1.745 8.733 -0.1375 -0.5312 -0.0951 + 1039TIP3 H125136 0.087 1.780 8.664 -0.3554 1.4471 1.0196 + 1039TIP3 H225137 0.104 1.777 8.815 1.9918 0.0324 0.7737 + 1040TIP3 OH225138 7.354 1.933 7.113 0.6664 0.2511 0.0050 + 1040TIP3 H125139 7.263 1.963 7.110 0.3147 -0.6042 1.2744 + 1040TIP3 H225140 7.404 2.006 7.077 -0.1987 2.1765 2.4070 + 1041TIP3 OH225141 3.598 3.967 2.672 0.1278 -0.3296 -0.1141 + 1041TIP3 H125142 3.525 3.919 2.711 0.0954 -0.6798 -0.5998 + 1041TIP3 H225143 3.568 4.058 2.669 -0.4528 -0.5337 -0.6809 + 1042TIP3 OH225144 2.042 7.481 0.874 0.0808 0.0015 0.6825 + 1042TIP3 H125145 2.021 7.574 0.874 1.7498 0.4056 1.4803 + 1042TIP3 H225146 1.959 7.438 0.851 -0.3860 1.7234 -1.1712 + 1043TIP3 OH225147 7.357 5.348 8.183 0.2557 -0.3438 0.0477 + 1043TIP3 H125148 7.315 5.280 8.131 -1.0516 0.2971 0.2146 + 1043TIP3 H225149 7.288 5.412 8.199 1.2405 0.6230 0.5879 + 1044TIP3 OH225150 5.681 2.952 3.287 0.3327 -0.2495 0.2587 + 1044TIP3 H125151 5.652 2.882 3.228 1.8334 -1.2166 0.6019 + 1044TIP3 H225152 5.607 2.965 3.347 -1.0047 0.3662 -1.4294 + 1045TIP3 OH225153 5.445 1.594 1.965 0.7428 0.2587 -0.3681 + 1045TIP3 H125154 5.371 1.535 1.948 0.1269 1.7863 -3.6875 + 1045TIP3 H225155 5.519 1.535 1.979 -0.7983 -1.2915 1.8588 + 1046TIP3 OH225156 2.432 0.461 9.207 -0.2894 -0.3088 0.3840 + 1046TIP3 H125157 2.521 0.427 9.193 -0.3573 -0.1629 -0.4320 + 1046TIP3 H225158 2.400 0.413 9.283 -0.3011 -1.9527 -0.6107 + 1047TIP3 OH225159 4.262 2.205 0.535 0.3091 0.2229 0.2990 + 1047TIP3 H125160 4.193 2.248 0.486 0.3615 0.3993 0.3789 + 1047TIP3 H225161 4.216 2.151 0.599 0.2455 0.7388 0.6969 + 1048TIP3 OH225162 4.669 3.679 9.339 -0.4847 0.2593 -0.2019 + 1048TIP3 H125163 4.626 3.752 9.383 0.1996 1.2879 -1.1726 + 1048TIP3 H225164 4.726 3.641 9.405 0.6372 1.8691 -0.1722 + 1049TIP3 OH225165 6.825 2.718 9.126 0.5279 -0.2100 -0.4517 + 1049TIP3 H125166 6.838 2.633 9.167 -2.0305 -0.0991 0.7964 + 1049TIP3 H225167 6.794 2.697 9.038 -0.9217 -0.6492 0.1303 + 1050TIP3 OH225168 3.697 1.426 2.280 0.4212 -0.3952 0.1931 + 1050TIP3 H125169 3.623 1.483 2.303 -1.5616 -1.0505 -3.8147 + 1050TIP3 H225170 3.699 1.361 2.350 -2.1644 0.2095 0.9527 + 1051TIP3 OH225171 0.456 2.020 8.302 -0.2182 -0.1872 0.5939 + 1051TIP3 H125172 0.543 1.986 8.279 0.9015 1.5654 1.9434 + 1051TIP3 H225173 0.436 1.978 8.386 -0.8312 -0.8370 0.1235 + 1052TIP3 OH225174 6.459 0.134 8.774 -0.3721 0.1794 0.1936 + 1052TIP3 H125175 6.456 0.218 8.819 0.3667 0.2966 0.0431 + 1052TIP3 H225176 6.386 0.137 8.712 -0.6461 0.5091 0.5285 + 1053TIP3 OH225177 1.556 1.085 9.850 0.2035 0.7535 0.1667 + 1053TIP3 H125178 1.469 1.116 9.876 -0.1954 0.2338 -0.5076 + 1053TIP3 H225179 1.601 1.164 9.819 0.9547 1.5374 2.9789 + 1054TIP3 OH225180 4.068 1.244 0.851 0.0450 0.2070 0.0656 + 1054TIP3 H125181 4.006 1.228 0.922 -0.3938 1.0151 -0.1216 + 1054TIP3 H225182 4.036 1.191 0.778 0.1850 -0.1989 0.2959 + 1055TIP3 OH225183 6.304 7.153 2.214 0.1225 -0.0406 0.2858 + 1055TIP3 H125184 6.248 7.090 2.259 -0.8093 -0.3436 -1.2070 + 1055TIP3 H225185 6.256 7.236 2.218 1.3742 0.6625 2.3031 + 1056TIP3 OH225186 7.142 6.024 7.449 -0.1640 0.1647 -0.3554 + 1056TIP3 H125187 7.143 5.985 7.361 -2.6784 -0.3676 -0.2034 + 1056TIP3 H225188 7.156 6.118 7.433 0.0462 -0.0104 -1.2545 + 1057TIP3 OH225189 6.023 4.987 8.773 0.1839 -0.0923 -0.4787 + 1057TIP3 H125190 5.934 4.989 8.736 -0.8965 0.3146 1.9486 + 1057TIP3 H225191 6.075 4.939 8.708 -1.7433 -0.1234 -2.0906 + 1058TIP3 OH225192 5.723 6.327 2.524 -0.0660 -0.0048 0.2790 + 1058TIP3 H125193 5.794 6.287 2.473 0.1033 0.9742 -0.2710 + 1058TIP3 H225194 5.767 6.393 2.578 -0.1898 -1.2527 1.9938 + 1059TIP3 OH225195 3.773 6.878 1.994 0.2609 -0.1433 -0.3714 + 1059TIP3 H125196 3.821 6.853 1.915 -0.2953 -0.4356 -0.6237 + 1059TIP3 H225197 3.829 6.943 2.036 -0.1320 1.1955 -1.8035 + 1060TIP3 OH225198 3.496 4.715 9.103 0.0220 0.0205 -0.2213 + 1060TIP3 H125199 3.552 4.755 9.037 -3.0182 2.0219 -1.8048 + 1060TIP3 H225200 3.480 4.785 9.167 -0.3971 -0.6326 0.4036 + 1061TIP3 OH225201 1.102 6.421 0.950 0.5258 0.1667 0.6295 + 1061TIP3 H125202 1.103 6.501 0.898 1.3296 0.8295 1.6271 + 1061TIP3 H225203 1.191 6.411 0.982 -0.1284 0.3112 2.6588 + 1062TIP3 OH225204 2.170 7.368 9.528 -0.4220 0.2691 0.5488 + 1062TIP3 H125205 2.166 7.376 9.432 1.2755 0.7508 0.4910 + 1062TIP3 H225206 2.175 7.458 9.560 1.1926 0.0778 0.9311 + 1063TIP3 OH225207 4.937 1.710 9.216 -0.2156 -0.1302 -0.2784 + 1063TIP3 H125208 4.945 1.723 9.310 -1.0638 -1.1585 -0.0432 + 1063TIP3 H225209 4.985 1.783 9.177 -2.6235 2.2256 0.9007 + 1064TIP3 OH225210 6.646 5.501 8.539 0.1682 -0.4788 -1.2680 + 1064TIP3 H125211 6.578 5.493 8.471 -0.0445 0.4427 -1.1791 + 1064TIP3 H225212 6.641 5.593 8.567 -1.9861 -1.5175 2.3355 + 1065TIP3 OH225213 1.866 3.452 0.087 0.5266 -0.0133 0.1860 + 1065TIP3 H125214 1.774 3.475 0.100 0.7564 0.7336 0.5137 + 1065TIP3 H225215 1.874 3.365 0.127 0.0515 0.0793 0.4975 + 1066TIP3 OH225216 4.699 7.020 1.843 0.3061 0.2900 -0.0460 + 1066TIP3 H125217 4.775 7.077 1.845 0.6127 -0.0454 -1.2849 + 1066TIP3 H225218 4.731 6.935 1.872 0.1371 0.4248 0.5482 + 1067TIP3 OH225219 4.653 1.978 0.545 0.2104 0.4042 -0.1235 + 1067TIP3 H125220 4.656 2.035 0.622 -0.2303 1.6257 -0.9905 + 1067TIP3 H225221 4.562 1.951 0.538 0.3401 -0.0976 0.0454 + 1068TIP3 OH225222 1.459 6.484 8.463 0.1276 0.3883 -0.0052 + 1068TIP3 H125223 1.458 6.579 8.467 -0.9331 0.5743 -2.4181 + 1068TIP3 H225224 1.366 6.459 8.469 0.3633 -0.4655 0.2187 + 1069TIP3 OH225225 2.092 6.350 9.534 -0.4076 0.0531 -0.1911 + 1069TIP3 H125226 2.172 6.395 9.560 -0.4811 0.0383 0.0671 + 1069TIP3 H225227 2.123 6.271 9.490 -0.2325 -1.1917 2.0124 + 1070TIP3 OH225228 5.611 6.184 0.557 -0.0352 -0.2553 -0.3324 + 1070TIP3 H125229 5.541 6.123 0.534 -0.9678 1.3337 -1.9974 + 1070TIP3 H225230 5.688 6.151 0.511 0.1970 -1.6901 1.0366 + 1071TIP3 OH225231 7.013 6.207 7.109 0.0240 0.4699 -0.1220 + 1071TIP3 H125232 6.943 6.240 7.165 0.4819 0.2558 0.5946 + 1071TIP3 H225233 6.969 6.153 7.044 -0.4424 0.0252 0.5582 + 1072TIP3 OH225234 1.843 6.060 2.501 0.1634 -0.3808 -0.1216 + 1072TIP3 H125235 1.933 6.051 2.469 0.2972 0.8256 -0.1290 + 1072TIP3 H225236 1.817 6.148 2.474 -1.1543 -0.8489 -0.4182 + 1073TIP3 OH225237 6.292 7.215 9.592 0.5078 -0.2550 0.2893 + 1073TIP3 H125238 6.316 7.269 9.667 1.7796 -0.0888 -0.2279 + 1073TIP3 H225239 6.219 7.262 9.552 1.2080 0.7832 0.1892 + 1074TIP3 OH225240 7.308 3.970 2.164 -0.0946 0.1215 -0.0983 + 1074TIP3 H125241 7.316 4.011 2.250 0.3659 -2.2474 1.0869 + 1074TIP3 H225242 7.356 4.028 2.105 0.3725 1.3421 1.4112 + 1075TIP3 OH225243 1.768 2.088 9.026 0.3066 0.1200 0.2066 + 1075TIP3 H125244 1.790 2.017 8.967 2.3278 0.5549 0.3708 + 1075TIP3 H225245 1.705 2.050 9.087 -0.5628 -0.7922 -1.2062 + 1076TIP3 OH225246 3.945 2.918 8.575 -0.1423 0.4102 -0.0304 + 1076TIP3 H125247 3.946 2.838 8.522 -0.9397 -0.1307 0.7456 + 1076TIP3 H225248 4.006 2.900 8.647 -0.9286 0.1807 0.5880 + 1077TIP3 OH225249 6.450 1.594 1.201 0.3424 -0.4247 0.5527 + 1077TIP3 H125250 6.525 1.554 1.246 0.6119 -1.0145 -0.3905 + 1077TIP3 H225251 6.419 1.526 1.141 2.2910 1.4121 -2.8709 + 1078TIP3 OH225252 3.327 1.658 9.042 -0.1139 -0.0851 -0.1856 + 1078TIP3 H125253 3.313 1.658 9.136 -1.4993 -0.2084 -0.3743 + 1078TIP3 H225254 3.256 1.713 9.007 1.0544 0.9372 -1.0691 + 1079TIP3 OH225255 3.054 3.349 6.743 -0.2917 -0.4160 0.6323 + 1079TIP3 H125256 3.002 3.426 6.764 0.4116 0.1356 0.3898 + 1079TIP3 H225257 2.996 3.275 6.762 -2.1853 0.1658 -2.1172 + 1080TIP3 OH225258 1.736 2.126 0.062 -0.2120 -0.3437 -0.4483 + 1080TIP3 H125259 1.778 2.131 -0.024 0.5209 0.5667 -0.0481 + 1080TIP3 H225260 1.790 2.063 0.111 -0.9572 -1.2972 -0.8142 + 1081TIP3 OH225261 4.861 3.533 0.222 -0.1478 0.0888 0.1027 + 1081TIP3 H125262 4.809 3.503 0.297 -1.3844 3.6332 0.8379 + 1081TIP3 H225263 4.809 3.506 0.145 -1.3467 0.5710 0.7129 + 1082TIP3 OH225264 5.644 4.356 8.850 -0.0508 0.5431 0.2778 + 1082TIP3 H125265 5.581 4.300 8.897 0.9698 -0.8372 0.0675 + 1082TIP3 H225266 5.728 4.313 8.863 0.7487 1.9360 -0.0996 + 1083TIP3 OH225267 4.391 6.444 2.571 -0.1949 -0.2316 0.3231 + 1083TIP3 H125268 4.353 6.404 2.493 0.4552 -1.4968 0.6294 + 1083TIP3 H225269 4.409 6.370 2.630 -0.3472 0.6599 1.5316 + 1084TIP3 OH225270 3.328 4.377 9.515 -0.2062 0.1157 -0.2719 + 1084TIP3 H125271 3.356 4.420 9.435 0.9735 -0.1918 -0.0483 + 1084TIP3 H225272 3.291 4.447 9.569 0.1638 0.5478 -0.5730 + 1085TIP3 OH225273 2.576 6.897 0.724 0.1292 -0.0623 0.7511 + 1085TIP3 H125274 2.639 6.847 0.777 2.2365 1.3577 -0.2673 + 1085TIP3 H225275 2.553 6.838 0.652 0.2786 -0.6234 1.1601 + 1086TIP3 OH225276 1.856 6.461 7.185 0.1100 -0.4648 -0.1089 + 1086TIP3 H125277 1.770 6.442 7.223 0.1553 -2.0861 -0.7566 + 1086TIP3 H225278 1.916 6.403 7.231 0.9659 0.9210 0.6032 + 1087TIP3 OH225279 1.752 0.856 8.513 -0.2360 0.1014 0.8612 + 1087TIP3 H125280 1.724 0.898 8.594 0.5377 -0.4973 1.4577 + 1087TIP3 H225281 1.709 0.770 8.515 -0.3824 0.1641 0.5266 + 1088TIP3 OH225282 1.870 6.349 2.433 -0.2650 0.4202 -0.4139 + 1088TIP3 H125283 1.895 6.328 2.343 -1.7287 1.4399 -1.0884 + 1088TIP3 H225284 1.953 6.370 2.476 0.6067 -1.2327 -1.1615 + 1089TIP3 OH225285 1.298 6.474 6.272 0.5473 -0.7928 -0.2501 + 1089TIP3 H125286 1.352 6.423 6.211 3.6233 1.1988 0.5820 + 1089TIP3 H225287 1.355 6.489 6.348 -0.7975 2.3355 0.2965 + 1090TIP3 OH225288 4.212 4.047 0.318 -0.0167 -0.5420 -0.2191 + 1090TIP3 H125289 4.151 4.068 0.389 -0.3435 -1.3870 -0.2368 + 1090TIP3 H225290 4.233 4.131 0.279 -2.2446 -0.3205 -1.0944 + 1091TIP3 OH225291 0.214 2.177 3.428 -0.4437 -0.6897 -0.0736 + 1091TIP3 H125292 0.139 2.125 3.400 -1.2538 -0.3975 1.4075 + 1091TIP3 H225293 0.269 2.116 3.476 -0.8433 -0.4499 0.7126 + 1092TIP3 OH225294 4.172 3.364 8.392 0.0582 0.5589 0.3974 + 1092TIP3 H125295 4.102 3.401 8.446 -0.5077 0.6810 -0.3964 + 1092TIP3 H225296 4.130 3.348 8.308 0.8228 -0.0077 0.1195 + 1093TIP3 OH225297 3.507 7.015 0.206 -0.2493 -0.3168 -0.2240 + 1093TIP3 H125298 3.586 6.962 0.215 -0.9664 -1.4002 -0.1566 + 1093TIP3 H225299 3.531 7.100 0.242 0.3764 -1.1376 1.4106 + 1094TIP3 OH225300 6.384 7.313 3.425 -0.0470 -0.0395 0.2347 + 1094TIP3 H125301 6.330 7.281 3.352 -1.6239 1.5443 0.6514 + 1094TIP3 H225302 6.397 7.406 3.407 0.8388 0.0488 1.2130 + 1095TIP3 OH225303 6.752 6.415 8.354 -0.6611 -0.3477 -0.6062 + 1095TIP3 H125304 6.740 6.407 8.259 -0.0733 -1.4624 -0.6058 + 1095TIP3 H225305 6.847 6.411 8.366 -0.6501 1.0996 -0.0607 + 1096TIP3 OH225306 7.517 1.006 2.603 0.0225 -0.1540 -0.7134 + 1096TIP3 H125307 7.450 0.948 2.566 -0.0380 -0.7422 0.2890 + 1096TIP3 H225308 7.468 1.066 2.659 0.3112 -0.4939 -0.0907 + 1097TIP3 OH225309 0.119 2.985 9.538 0.4561 -0.4729 -0.2747 + 1097TIP3 H125310 0.164 2.910 9.498 -0.9881 -0.1052 -2.8113 + 1097TIP3 H225311 0.031 2.982 9.501 0.4658 2.7085 -0.8065 + 1098TIP3 OH225312 0.954 7.540 0.264 0.2813 0.2214 0.6986 + 1098TIP3 H125313 0.864 7.571 0.272 -0.2157 -0.6524 -1.0514 + 1098TIP3 H225314 1.003 7.616 0.234 -0.4759 0.0135 -1.2178 + 1099TIP3 OH225315 6.003 6.847 8.868 -0.0268 0.0128 -0.1119 + 1099TIP3 H125316 5.917 6.876 8.899 -1.7195 -2.6629 -1.8535 + 1099TIP3 H225317 6.032 6.785 8.935 -0.5168 -0.6814 -0.5193 + 1100TIP3 OH225318 3.891 4.849 7.602 0.3193 0.0977 -0.3388 + 1100TIP3 H125319 3.853 4.922 7.552 -0.6323 -1.0748 -1.4174 + 1100TIP3 H225320 3.937 4.797 7.536 -2.0465 -2.1961 -0.3544 + 1101TIP3 OH225321 1.878 3.022 8.070 -0.8427 0.2607 0.0154 + 1101TIP3 H125322 1.853 3.095 8.128 -0.8957 -0.8080 1.4107 + 1101TIP3 H225323 1.901 2.951 8.131 0.6813 -0.4124 -1.2823 + 1102TIP3 OH225324 5.560 0.708 7.895 -0.4493 -0.3614 -0.1836 + 1102TIP3 H125325 5.583 0.621 7.925 -0.2748 0.3257 1.8737 + 1102TIP3 H225326 5.488 0.735 7.953 0.9154 1.6393 0.7145 + 1103TIP3 OH225327 5.439 1.005 2.091 0.2238 -0.2261 0.2197 + 1103TIP3 H125328 5.355 1.038 2.060 1.0665 2.9865 1.0449 + 1103TIP3 H225329 5.435 1.012 2.187 1.7640 0.9872 0.2360 + 1104TIP3 OH225330 6.227 3.150 1.310 0.0826 0.0892 -0.1310 + 1104TIP3 H125331 6.252 3.223 1.254 -0.1742 -1.3439 -2.2469 + 1104TIP3 H225332 6.146 3.117 1.270 -0.2644 -0.8277 1.2744 + 1105TIP3 OH225333 6.479 7.307 2.637 0.0751 0.3611 0.2878 + 1105TIP3 H125334 6.481 7.327 2.544 -1.6972 -1.1367 -0.1288 + 1105TIP3 H225335 6.565 7.269 2.656 -0.4417 -1.8169 -1.3855 + 1106TIP3 OH225336 0.209 3.634 9.593 0.1235 0.1012 -0.1584 + 1106TIP3 H125337 0.119 3.616 9.567 -0.1053 0.5970 0.2814 + 1106TIP3 H225338 0.237 3.706 9.536 0.2095 0.0143 -0.2267 + 1107TIP3 OH225339 0.382 1.756 7.457 0.4148 0.2548 0.4507 + 1107TIP3 H125340 0.322 1.746 7.531 0.0282 -1.5254 -0.0390 + 1107TIP3 H225341 0.364 1.843 7.423 -2.1620 -0.3128 0.1477 + 1108TIP3 OH225342 4.874 6.018 0.844 0.0806 0.3066 0.0496 + 1108TIP3 H125343 4.804 6.072 0.881 -0.2495 -0.5938 0.7614 + 1108TIP3 H225344 4.828 5.949 0.796 0.3711 -1.5602 2.2834 + 1109TIP3 OH225345 3.435 1.543 2.505 0.0515 -0.0021 0.3941 + 1109TIP3 H125346 3.488 1.467 2.531 -0.1915 -1.0592 -1.9724 + 1109TIP3 H225347 3.346 1.521 2.531 0.1208 -0.1288 0.5231 + 1110TIP3 OH225348 0.092 5.185 8.513 -0.4167 -0.2589 0.1621 + 1110TIP3 H125349 0.050 5.271 8.505 0.5100 0.0741 -1.8932 + 1110TIP3 H225350 0.067 5.139 8.433 1.4550 -0.7914 -0.1645 + 1111TIP3 OH225351 0.906 6.345 8.803 0.3793 0.6063 0.9655 + 1111TIP3 H125352 0.996 6.360 8.775 0.5792 -0.9325 0.6694 + 1111TIP3 H225353 0.852 6.382 8.733 0.8015 0.7930 0.7375 + 1112TIP3 OH225354 4.407 3.607 6.509 -0.2061 -0.7312 -0.2907 + 1112TIP3 H125355 4.456 3.682 6.545 -0.6992 -0.4762 -0.1447 + 1112TIP3 H225356 4.470 3.536 6.509 0.2759 -0.3107 -0.4417 + 1113TIP3 OH225357 4.907 0.277 1.217 -0.4700 0.3721 -0.0645 + 1113TIP3 H125358 4.859 0.261 1.136 -1.8578 1.4326 0.4983 + 1113TIP3 H225359 4.854 0.342 1.263 0.1033 -0.4579 1.8535 + 1114TIP3 OH225360 0.885 3.461 0.327 0.1535 1.2971 -0.4341 + 1114TIP3 H125361 0.898 3.554 0.310 -0.2997 1.7682 1.4982 + 1114TIP3 H225362 0.953 3.438 0.390 -0.9926 0.8538 0.6799 + 1115TIP3 OH225363 4.489 1.134 9.392 -0.2727 -0.1181 0.3108 + 1115TIP3 H125364 4.446 1.048 9.396 -0.4474 -0.0207 0.5810 + 1115TIP3 H225365 4.581 1.114 9.375 -0.5043 -0.3083 -0.7809 + 1116TIP3 OH225366 4.455 2.609 0.339 -0.4186 -0.5513 0.2979 + 1116TIP3 H125367 4.538 2.566 0.363 0.1478 -0.6947 -1.6839 + 1116TIP3 H225368 4.409 2.543 0.287 -1.7169 -0.3980 1.2356 + 1117TIP3 OH225369 5.662 4.595 2.148 0.4981 -0.5319 0.5299 + 1117TIP3 H125370 5.645 4.688 2.137 1.8108 -0.2970 0.2913 + 1117TIP3 H225371 5.749 4.582 2.110 0.1292 -1.9482 0.1114 + 1118TIP3 OH225372 5.142 2.237 0.104 0.1108 0.4615 -0.0679 + 1118TIP3 H125373 5.179 2.187 0.031 1.1595 -0.4046 1.0074 + 1118TIP3 H225374 5.056 2.199 0.118 0.8817 -1.0677 0.7123 + 1119TIP3 OH225375 6.929 3.038 0.718 0.5264 0.1112 0.0164 + 1119TIP3 H125376 6.913 3.027 0.811 -2.4102 -1.2851 -0.5215 + 1119TIP3 H225377 7.005 3.096 0.713 1.8881 -1.1951 3.2199 + 1120TIP3 OH225378 6.126 6.131 2.658 0.0016 -0.3324 -0.2246 + 1120TIP3 H125379 6.114 6.068 2.587 0.1429 -1.1396 0.4553 + 1120TIP3 H225380 6.092 6.087 2.736 -1.5662 1.1244 -0.0378 + 1121TIP3 OH225381 5.301 2.131 1.163 0.8871 -0.1720 0.1689 + 1121TIP3 H125382 5.209 2.145 1.139 1.3492 0.7577 -1.1862 + 1121TIP3 H225383 5.313 2.180 1.244 -0.4109 -2.3763 1.8151 + 1122TIP3 OH225384 0.920 4.536 7.112 0.3015 -0.0683 -0.4993 + 1122TIP3 H125385 0.984 4.518 7.042 -0.4902 -0.7523 -1.0694 + 1122TIP3 H225386 0.955 4.490 7.188 0.6155 -0.2530 -0.7471 + 1123TIP3 OH225387 0.764 5.148 0.115 0.9687 -0.1988 -0.4310 + 1123TIP3 H125388 0.697 5.080 0.119 0.4250 0.3551 0.1030 + 1123TIP3 H225389 0.777 5.174 0.206 2.5596 -0.9080 -0.4185 + 1124TIP3 OH225390 1.127 5.963 0.617 -0.3601 -0.5557 0.6296 + 1124TIP3 H125391 1.047 5.988 0.663 -0.8341 0.1786 -0.5697 + 1124TIP3 H225392 1.193 6.027 0.646 -0.2872 -0.9285 1.3183 + 1125TIP3 OH225393 5.914 7.509 8.712 -0.3928 -0.0572 -0.4313 + 1125TIP3 H125394 5.930 7.423 8.751 -2.5039 -0.0665 0.5061 + 1125TIP3 H225395 5.973 7.568 8.759 1.4307 -0.9957 -1.4025 + 1126TIP3 OH225396 1.089 5.864 2.225 0.0164 0.0954 0.3737 + 1126TIP3 H125397 1.107 5.949 2.265 -1.4260 0.7500 -0.3087 + 1126TIP3 H225398 1.147 5.861 2.149 2.5759 -1.0414 2.2093 + 1127TIP3 OH225399 6.855 4.156 9.658 -0.1937 0.4006 0.1808 + 1127TIP3 H125400 6.812 4.155 9.744 -1.4961 -1.2365 -0.4408 + 1127TIP3 H225401 6.920 4.226 9.665 -0.2411 0.2981 2.5094 + 1128TIP3 OH225402 6.237 1.862 9.764 -0.2595 0.4361 0.5814 + 1128TIP3 H125403 6.222 1.842 9.857 -2.5505 0.4617 0.2631 + 1128TIP3 H225404 6.268 1.952 9.764 -0.5893 0.5597 1.3090 + 1129TIP3 OH225405 4.437 2.046 9.246 -0.4308 0.3734 -0.0434 + 1129TIP3 H125406 4.509 2.092 9.203 -2.1211 1.8403 -1.4638 + 1129TIP3 H225407 4.430 2.089 9.332 0.0093 0.6275 -0.1279 + 1130TIP3 OH225408 0.282 0.906 7.073 -0.0384 -0.4124 0.1532 + 1130TIP3 H125409 0.260 0.826 7.026 -0.5370 -0.2839 0.1644 + 1130TIP3 H225410 0.332 0.877 7.149 2.0096 -0.5483 -1.1541 + 1131TIP3 OH225411 1.593 5.386 1.469 -0.1111 -0.1385 -0.3602 + 1131TIP3 H125412 1.607 5.359 1.379 0.2141 -0.6872 -0.1487 + 1131TIP3 H225413 1.512 5.342 1.496 -2.0077 2.4976 -1.3654 + 1132TIP3 OH225414 6.547 7.183 2.305 -0.3414 0.3259 0.0610 + 1132TIP3 H125415 6.618 7.154 2.249 -0.2023 0.6147 0.0836 + 1132TIP3 H225416 6.467 7.163 2.257 -0.2893 -0.8917 0.4502 + 1133TIP3 OH225417 2.164 3.467 6.914 -0.3641 0.1106 0.2367 + 1133TIP3 H125418 2.174 3.374 6.933 2.9222 0.3069 0.1055 + 1133TIP3 H225419 2.099 3.471 6.844 -3.6498 -1.6297 2.8937 + 1134TIP3 OH225420 4.418 5.120 0.350 -0.8726 0.5333 -0.2957 + 1134TIP3 H125421 4.400 5.157 0.263 -2.5671 -0.2526 -0.3063 + 1134TIP3 H225422 4.400 5.192 0.410 -1.2365 0.6124 -0.4979 + 1135TIP3 OH225423 4.719 7.185 9.161 0.0374 -0.3419 0.5434 + 1135TIP3 H125424 4.708 7.271 9.121 0.3720 0.0258 1.2190 + 1135TIP3 H225425 4.653 7.181 9.230 0.8622 -0.0817 1.3808 + 1136TIP3 OH225426 7.429 5.148 9.896 0.1094 0.2192 -0.3842 + 1136TIP3 H125427 7.404 5.090 9.825 0.1111 2.0473 -1.9696 + 1136TIP3 H225428 7.519 5.173 9.877 0.7134 -0.5799 1.2387 + 1137TIP3 OH225429 6.830 3.371 1.474 -0.3603 -0.4450 0.2341 + 1137TIP3 H125430 6.843 3.344 1.565 1.7118 -1.6695 -0.3815 + 1137TIP3 H225431 6.804 3.463 1.481 -0.8784 -0.6805 2.0759 + 1138TIP3 OH225432 1.704 5.987 6.927 -0.4428 -0.1984 0.5693 + 1138TIP3 H125433 1.743 5.963 6.843 -1.0862 0.1299 0.1686 + 1138TIP3 H225434 1.625 6.037 6.904 -0.7935 -0.3649 1.3646 + 1139TIP3 OH225435 4.346 1.920 7.804 0.5547 0.0425 -0.4993 + 1139TIP3 H125436 4.279 1.978 7.767 0.2632 -0.6159 -1.0296 + 1139TIP3 H225437 4.416 1.979 7.832 -1.4396 1.1008 2.8642 + 1140TIP3 OH225438 6.729 1.363 7.729 0.1083 -0.5693 0.0716 + 1140TIP3 H125439 6.675 1.386 7.805 -1.0465 -0.6836 -0.6829 + 1140TIP3 H225440 6.795 1.304 7.763 -0.5907 -0.8736 0.9380 + 1141TIP3 OH225441 3.356 6.486 9.660 1.0892 -0.3465 -0.5803 + 1141TIP3 H125442 3.335 6.532 9.578 -2.7240 0.5176 0.6383 + 1141TIP3 H225443 3.388 6.554 9.718 -0.7834 0.0738 0.0198 + 1142TIP3 OH225444 2.566 3.423 0.738 -0.2923 0.3525 -0.4466 + 1142TIP3 H125445 2.587 3.505 0.694 1.5726 0.0017 -0.3140 + 1142TIP3 H225446 2.535 3.365 0.668 -2.5121 1.3853 -0.4010 + 1143TIP3 OH225447 6.665 5.073 2.076 -0.0332 0.1052 -0.3283 + 1143TIP3 H125448 6.580 5.100 2.043 0.7968 1.6439 -1.3282 + 1143TIP3 H225449 6.645 5.019 2.153 -1.8892 0.9294 -0.1759 + 1144TIP3 OH225450 3.027 7.218 8.376 -0.2391 -0.1554 -0.3632 + 1144TIP3 H125451 2.935 7.234 8.396 0.0711 2.2307 -0.5992 + 1144TIP3 H225452 3.034 7.232 8.282 -0.3256 -4.3416 -1.1704 + 1145TIP3 OH225453 6.948 2.867 8.513 -0.4834 0.5600 0.1308 + 1145TIP3 H125454 6.958 2.869 8.418 -1.7401 -2.4769 -0.1913 + 1145TIP3 H225455 6.860 2.833 8.527 0.2171 -0.5601 2.3140 + 1146TIP3 OH225456 3.442 4.684 1.198 -0.6913 -0.0472 -1.2959 + 1146TIP3 H125457 3.405 4.597 1.205 -0.7012 -0.0081 -0.8296 + 1146TIP3 H225458 3.369 4.740 1.174 -0.6146 -0.2220 -1.9424 + 1147TIP3 OH225459 2.881 2.395 7.321 -0.3059 -0.0377 -0.5716 + 1147TIP3 H125460 2.936 2.353 7.387 -0.4448 -0.2211 -0.5702 + 1147TIP3 H225461 2.842 2.322 7.273 -0.8611 0.0842 -0.3103 + 1148TIP3 OH225462 2.159 2.198 1.586 0.7314 0.2237 0.0520 + 1148TIP3 H125463 2.243 2.215 1.541 1.3103 0.0038 1.0248 + 1148TIP3 H225464 2.140 2.106 1.564 -1.1004 1.2004 -3.0880 + 1149TIP3 OH225465 3.649 0.618 8.795 0.2730 -0.3046 -0.5243 + 1149TIP3 H125466 3.697 0.607 8.877 -1.4834 0.9135 0.7355 + 1149TIP3 H225467 3.614 0.531 8.776 0.2331 -0.4735 0.3076 + 1150TIP3 OH225468 4.258 6.682 7.789 0.8391 -0.5355 -0.4121 + 1150TIP3 H125469 4.276 6.677 7.882 0.4074 -0.7215 -0.3346 + 1150TIP3 H225470 4.277 6.595 7.755 0.3591 -0.6564 -0.3767 + 1151TIP3 OH225471 3.037 4.733 9.488 0.0982 -0.0358 0.0556 + 1151TIP3 H125472 2.954 4.780 9.497 -0.2356 -0.5143 -0.4455 + 1151TIP3 H225473 3.014 4.641 9.502 0.7992 -0.0340 1.3769 + 1152TIP3 OH225474 2.256 0.983 2.621 0.1632 -0.3735 -0.8091 + 1152TIP3 H125475 2.167 1.005 2.595 -0.4325 -1.1395 0.4925 + 1152TIP3 H225476 2.262 0.888 2.610 1.4032 -0.1360 -2.5429 + 1153TIP3 OH225477 2.261 4.117 2.692 -0.5209 -0.1113 -0.6493 + 1153TIP3 H125478 2.263 4.085 2.782 -0.5956 -0.7981 -0.8856 + 1153TIP3 H225479 2.315 4.196 2.694 1.8264 -1.5896 -0.5338 + 1154TIP3 OH225480 5.673 2.776 1.426 0.5910 0.1384 -0.3804 + 1154TIP3 H125481 5.761 2.764 1.390 1.3822 0.0789 1.4904 + 1154TIP3 H225482 5.683 2.847 1.490 -0.9219 0.7325 -0.7584 + 1155TIP3 OH225483 1.187 3.912 9.713 -0.8637 0.2869 -0.0513 + 1155TIP3 H125484 1.185 3.817 9.721 0.2779 0.2236 -0.3044 + 1155TIP3 H225485 1.259 3.930 9.652 -1.1034 1.3026 -0.0557 + 1156TIP3 OH225486 0.854 1.088 3.282 -0.8812 -0.2331 0.4120 + 1156TIP3 H125487 0.833 1.174 3.317 -0.6941 -1.0607 2.7344 + 1156TIP3 H225488 0.942 1.097 3.245 -1.6253 0.9999 -1.1775 + 1157TIP3 OH225489 7.292 7.011 1.808 0.8124 0.1126 0.7656 + 1157TIP3 H125490 7.245 6.943 1.857 -0.0909 -2.0279 -2.6860 + 1157TIP3 H225491 7.383 6.980 1.807 0.2739 -1.6774 -1.4641 + 1158TIP3 OH225492 2.964 1.664 7.058 -0.0315 0.4714 0.3437 + 1158TIP3 H125493 2.964 1.696 6.968 -1.8185 -0.8594 -0.1837 + 1158TIP3 H225494 2.873 1.672 7.087 -0.5928 -3.5227 0.2855 + 1159TIP3 OH225495 0.746 4.313 8.164 0.0067 -0.6418 -0.1704 + 1159TIP3 H125496 0.695 4.354 8.094 0.8692 -0.2938 -0.6134 + 1159TIP3 H225497 0.760 4.223 8.133 -0.9883 -0.9834 0.3177 + 1160TIP3 OH225498 0.661 4.676 8.022 0.0191 -0.0327 -0.2024 + 1160TIP3 H125499 0.625 4.710 7.939 0.1730 0.8892 0.1008 + 1160TIP3 H225500 0.585 4.637 8.066 0.0739 -1.2041 -1.0906 + 1161TIP3 OH225501 7.202 6.382 1.944 0.0887 -0.1053 -0.4819 + 1161TIP3 H125502 7.186 6.367 1.851 0.2263 -1.2453 -0.3353 + 1161TIP3 H225503 7.118 6.417 1.977 0.4376 1.5534 -1.2591 + 1162TIP3 OH225504 1.004 0.225 0.020 -0.6658 0.1469 0.2258 + 1162TIP3 H125505 0.919 0.248 0.056 -0.8559 -1.9243 1.2107 + 1162TIP3 H225506 0.984 0.172 -0.057 -0.2306 2.2693 -1.4522 + 1163TIP3 OH225507 1.860 2.244 9.593 -0.2952 0.0119 -0.4832 + 1163TIP3 H125508 1.935 2.187 9.608 -0.4520 -0.6155 -1.9059 + 1163TIP3 H225509 1.788 2.202 9.639 0.3459 1.0430 1.5792 + 1164TIP3 OH225510 2.010 5.935 7.789 0.5309 0.5574 0.1126 + 1164TIP3 H125511 1.918 5.910 7.798 0.9252 -1.5743 -1.0184 + 1164TIP3 H225512 2.010 6.006 7.725 -0.1784 -1.3400 -2.1264 + 1165TIP3 OH225513 1.086 3.273 8.932 0.1510 -0.2007 0.4400 + 1165TIP3 H125514 1.017 3.251 8.994 0.6098 -1.9230 0.3823 + 1165TIP3 H225515 1.152 3.205 8.945 1.1756 0.5787 -0.5264 + 1166TIP3 OH225516 4.972 6.437 0.680 0.2281 0.3807 0.1170 + 1166TIP3 H125517 4.974 6.469 0.590 2.0598 0.7053 0.2160 + 1166TIP3 H225518 5.061 6.402 0.695 -0.5898 -1.4263 1.1913 + 1167TIP3 OH225519 3.680 1.686 2.431 0.0035 -0.9141 0.0640 + 1167TIP3 H125520 3.590 1.661 2.451 0.4544 -1.4695 1.4960 + 1167TIP3 H225521 3.730 1.657 2.506 1.0498 1.4351 0.3688 + 1168TIP3 OH225522 4.053 0.486 9.763 0.0588 -0.1394 -0.1209 + 1168TIP3 H125523 4.097 0.570 9.775 -1.3052 0.3641 1.7603 + 1168TIP3 H225524 4.062 0.468 9.669 2.8235 0.6776 -0.1016 + 1169TIP3 OH225525 4.608 6.623 8.784 -0.3786 0.0502 -0.1670 + 1169TIP3 H125526 4.605 6.711 8.746 -1.6055 0.8303 1.5927 + 1169TIP3 H225527 4.520 6.610 8.819 0.3014 -1.1417 1.1830 + 1170TIP3 OH225528 3.257 3.808 0.838 -0.3729 -0.1130 -0.1549 + 1170TIP3 H125529 3.276 3.717 0.813 -0.2558 -0.0779 -0.1929 + 1170TIP3 H225530 3.169 3.824 0.802 -0.4159 -0.2281 -0.1028 + 1171TIP3 OH225531 0.568 7.571 7.188 0.5506 0.1083 0.7835 + 1171TIP3 H125532 0.611 7.645 7.232 -0.7262 1.2834 0.1256 + 1171TIP3 H225533 0.491 7.553 7.241 0.2963 -0.0510 0.3655 + 1172TIP3 OH225534 6.126 2.568 2.256 0.2888 -0.0512 0.2052 + 1172TIP3 H125535 6.083 2.651 2.234 -1.2400 -0.3636 1.7575 + 1172TIP3 H225536 6.152 2.531 2.172 -2.8021 0.0535 -0.9274 + 1173TIP3 OH225537 6.270 6.651 8.755 0.4398 0.4805 -0.2274 + 1173TIP3 H125538 6.196 6.708 8.776 1.2158 1.0468 1.1340 + 1173TIP3 H225539 6.311 6.633 8.840 0.3243 -2.0038 -0.6068 + 1174TIP3 OH225540 2.620 1.420 0.961 -0.2147 0.0353 -0.1259 + 1174TIP3 H125541 2.696 1.417 1.019 0.6399 3.4021 -0.8739 + 1174TIP3 H225542 2.577 1.335 0.973 1.3044 -0.3801 3.4644 + 1175TIP3 OH225543 6.854 5.705 0.762 -0.2438 0.5783 0.1639 + 1175TIP3 H125544 6.817 5.631 0.811 -0.0449 1.1542 1.2089 + 1175TIP3 H225545 6.895 5.665 0.686 -1.1763 -0.2781 0.0854 + 1176TIP3 OH225546 3.434 5.914 9.818 -0.4822 0.2444 -0.5571 + 1176TIP3 H125547 3.353 5.965 9.818 0.4480 1.8127 0.2194 + 1176TIP3 H225548 3.489 5.956 9.885 1.0612 -0.5996 -1.2332 + 1177TIP3 OH225549 1.831 4.393 0.396 -0.7226 0.1749 0.4370 + 1177TIP3 H125550 1.751 4.423 0.353 0.4907 0.8169 -1.4812 + 1177TIP3 H225551 1.850 4.309 0.355 -0.7423 -0.3214 1.3919 + 1178TIP3 OH225552 7.179 3.107 9.790 -0.4460 -0.2832 0.9022 + 1178TIP3 H125553 7.274 3.104 9.798 -0.5626 -0.5362 2.8555 + 1178TIP3 H225554 7.158 3.039 9.727 0.8303 2.2152 -2.5193 + 1179TIP3 OH225555 1.183 2.698 8.566 0.4924 -0.6999 0.3874 + 1179TIP3 H125556 1.142 2.642 8.501 -1.1892 0.9455 -0.0805 + 1179TIP3 H225557 1.199 2.781 8.520 -0.7509 0.5064 1.9880 + 1180TIP3 OH225558 3.080 6.316 1.059 0.4881 0.7988 -0.2273 + 1180TIP3 H125559 3.052 6.361 0.979 2.5297 0.8852 -0.9486 + 1180TIP3 H225560 3.106 6.229 1.029 -0.8733 0.0187 0.7441 + 1181TIP3 OH225561 2.832 6.045 8.863 0.0337 0.7541 -0.6448 + 1181TIP3 H125562 2.742 6.069 8.882 0.5617 0.5565 2.6517 + 1181TIP3 H225563 2.883 6.123 8.883 0.9430 -0.4094 2.0663 + 1182TIP3 OH225564 6.305 4.264 1.848 -0.2847 0.3049 0.0960 + 1182TIP3 H125565 6.309 4.356 1.823 -1.2508 -0.1857 -2.1798 + 1182TIP3 H225566 6.393 4.244 1.882 0.0051 1.9860 0.3899 + 1183TIP3 OH225567 1.195 3.615 0.833 0.3057 -0.3797 -0.3232 + 1183TIP3 H125568 1.220 3.663 0.754 -0.7000 -1.0856 -1.1007 + 1183TIP3 H225569 1.100 3.615 0.832 0.2846 -0.9853 0.5376 + 1184TIP3 OH225570 6.158 3.616 2.203 0.4023 -0.7339 -0.2438 + 1184TIP3 H125571 6.247 3.644 2.183 -0.7100 1.2617 -3.0560 + 1184TIP3 H225572 6.148 3.533 2.156 0.0359 0.3683 -2.2176 + 1185TIP3 OH225573 1.770 4.371 0.108 -0.1073 1.2396 -0.1190 + 1185TIP3 H125574 1.733 4.283 0.105 -0.0383 1.1740 0.7305 + 1185TIP3 H225575 1.700 4.425 0.145 0.3459 1.2757 0.6872 + 1186TIP3 OH225576 3.351 6.370 2.392 -0.5414 -0.2323 -0.2229 + 1186TIP3 H125577 3.371 6.459 2.365 0.2764 -0.8607 -1.8455 + 1186TIP3 H225578 3.303 6.379 2.474 1.0335 1.6095 0.5455 + 1187TIP3 OH225579 5.144 0.830 8.771 0.2467 -0.5659 -0.8106 + 1187TIP3 H125580 5.226 0.793 8.737 0.7399 -1.6878 1.4319 + 1187TIP3 H225581 5.075 0.773 8.737 0.7111 -1.5875 -0.0746 + 1188TIP3 OH225582 0.954 2.826 7.092 0.4008 -0.0595 -0.6297 + 1188TIP3 H125583 1.043 2.849 7.066 0.0174 0.4444 -1.5763 + 1188TIP3 H225584 0.947 2.732 7.071 1.5804 -0.8697 2.1125 + 1189TIP3 OH225585 3.546 1.881 9.521 -0.4353 0.5029 0.1883 + 1189TIP3 H125586 3.629 1.893 9.475 -0.5832 -0.0477 -0.2272 + 1189TIP3 H225587 3.483 1.932 9.471 -0.2427 1.4055 0.8403 + 1190TIP3 OH225588 4.999 7.155 0.347 -0.3055 -0.4404 0.4350 + 1190TIP3 H125589 5.083 7.122 0.379 0.3491 0.4301 -0.3240 + 1190TIP3 H225590 4.967 7.212 0.417 -0.0050 -0.3586 0.5079 + 1191TIP3 OH225591 5.574 5.926 9.982 0.2374 -0.0779 -0.5742 + 1191TIP3 H125592 5.593 5.840 9.944 -0.1184 -0.2870 -0.2821 + 1191TIP3 H225593 5.644 5.940 10.045 0.9388 0.3508 -1.4127 + 1192TIP3 OH225594 0.553 5.174 2.508 -0.4655 -0.8880 0.3193 + 1192TIP3 H125595 0.494 5.244 2.478 0.0079 -0.7143 -0.2149 + 1192TIP3 H225596 0.494 5.101 2.528 -0.9858 -0.2883 1.0561 + 1193TIP3 OH225597 6.895 6.220 0.588 0.0796 -0.3296 0.1115 + 1193TIP3 H125598 6.880 6.128 0.607 -0.5225 -0.1786 0.4189 + 1193TIP3 H225599 6.989 6.228 0.573 0.2971 -0.7920 1.1822 + 1194TIP3 OH225600 7.103 6.643 8.831 -0.9569 0.0014 -0.7739 + 1194TIP3 H125601 7.196 6.624 8.830 -0.9048 0.0946 0.6380 + 1194TIP3 H225602 7.091 6.707 8.901 -1.8838 1.1657 -1.9318 + 1195TIP3 OH225603 3.700 0.129 0.321 -0.5235 0.5944 -0.5472 + 1195TIP3 H125604 3.711 0.202 0.382 0.5121 -0.1046 0.1309 + 1195TIP3 H225605 3.741 0.159 0.240 2.1325 -0.0845 0.4513 + 1196TIP3 OH225606 0.236 0.348 6.715 -0.1039 0.4569 0.0217 + 1196TIP3 H125607 0.274 0.333 6.628 0.9187 -0.0089 0.5282 + 1196TIP3 H225608 0.152 0.390 6.698 -0.1770 -0.1559 -1.2163 + 1197TIP3 OH225609 1.247 1.229 9.344 0.3188 -0.3765 0.0588 + 1197TIP3 H125610 1.165 1.180 9.352 0.8825 -1.4167 -0.4026 + 1197TIP3 H225611 1.316 1.165 9.360 1.1069 -0.0072 -1.6448 + 1198TIP3 OH225612 6.641 0.466 6.396 -0.3489 0.0379 0.5083 + 1198TIP3 H125613 6.553 0.469 6.434 -0.1793 -3.3700 1.5431 + 1198TIP3 H225614 6.631 0.506 6.310 -2.2104 2.2181 1.6124 + 1199TIP3 OH225615 5.266 6.979 7.053 0.0844 -0.0761 0.1158 + 1199TIP3 H125616 5.249 7.060 7.005 -2.8206 -1.2307 -1.0621 + 1199TIP3 H225617 5.215 6.913 7.006 0.5658 -2.1562 2.3353 + 1200TIP3 OH225618 4.678 0.421 1.297 0.0709 -0.4709 0.2939 + 1200TIP3 H125619 4.659 0.515 1.292 0.2954 -0.4679 -1.1514 + 1200TIP3 H225620 4.691 0.404 1.390 1.6246 1.2597 0.4558 + 1201TIP3 OH225621 2.337 1.340 7.607 -0.2576 0.2369 0.3650 + 1201TIP3 H125622 2.272 1.273 7.586 -0.2002 1.0880 -3.3341 + 1201TIP3 H225623 2.294 1.423 7.585 0.9325 1.1087 1.2085 + 1202TIP3 OH225624 4.723 4.085 1.897 -0.4603 -0.1304 -0.3161 + 1202TIP3 H125625 4.773 4.166 1.910 0.9902 -0.8120 -1.3706 + 1202TIP3 H225626 4.778 4.016 1.933 -1.0745 -0.8076 -0.6418 + 1203TIP3 OH225627 1.452 2.340 1.147 0.0459 0.3624 -0.4145 + 1203TIP3 H125628 1.474 2.301 1.232 -3.1639 -0.2706 0.2395 + 1203TIP3 H225629 1.384 2.404 1.166 0.1147 1.1023 -2.3936 + 1204TIP3 OH225630 5.359 4.558 2.649 0.3315 -0.1854 0.3029 + 1204TIP3 H125631 5.270 4.593 2.659 0.8409 2.5846 -3.0134 + 1204TIP3 H225632 5.403 4.581 2.731 -0.8556 2.6686 0.2767 + 1205TIP3 OH225633 5.381 1.182 1.333 -0.2204 0.0520 -0.1525 + 1205TIP3 H125634 5.346 1.110 1.386 2.4538 0.0444 1.8424 + 1205TIP3 H225635 5.474 1.159 1.322 0.3848 2.5195 -0.6389 + 1206TIP3 OH225636 3.444 3.448 8.376 0.4229 -0.5368 -0.3826 + 1206TIP3 H125637 3.464 3.369 8.425 -2.2590 -1.4112 -0.5526 + 1206TIP3 H225638 3.349 3.459 8.384 0.6612 2.6225 -0.4668 + 1207TIP3 OH225639 1.285 0.191 8.323 -0.0997 0.3287 0.0220 + 1207TIP3 H125640 1.286 0.262 8.260 -0.6212 0.2385 -0.0954 + 1207TIP3 H225641 1.207 0.140 8.300 -0.4491 0.4476 0.9004 + 1208TIP3 OH225642 5.380 0.728 9.686 -0.4406 -0.1323 -0.1020 + 1208TIP3 H125643 5.385 0.697 9.596 -0.4954 -0.8218 0.1238 + 1208TIP3 H225644 5.308 0.790 9.686 0.5294 1.0443 -0.8581 + 1209TIP3 OH225645 3.428 4.555 0.471 0.0436 0.7662 -0.2844 + 1209TIP3 H125646 3.353 4.498 0.454 0.9022 -0.8841 1.1985 + 1209TIP3 H225647 3.504 4.500 0.457 0.8846 1.0937 2.5238 + 1210TIP3 OH225648 4.136 1.416 9.700 -0.5963 0.1142 0.0910 + 1210TIP3 H125649 4.055 1.394 9.746 -0.7575 1.6173 0.5621 + 1210TIP3 H225650 4.109 1.434 9.610 -0.4245 -1.7655 -0.3809 + 1211TIP3 OH225651 7.546 4.717 9.281 -0.3213 0.2611 0.2853 + 1211TIP3 H125652 7.612 4.692 9.217 -0.9861 1.2392 -0.8099 + 1211TIP3 H225653 7.586 4.790 9.329 -0.0655 -0.0716 0.5867 + 1212TIP3 OH225654 2.428 1.836 9.569 0.7149 0.4471 0.0909 + 1212TIP3 H125655 2.482 1.781 9.513 0.0948 0.0657 -0.1412 + 1212TIP3 H225656 2.404 1.780 9.643 -1.4298 -0.2188 -1.0426 + 1213TIP3 OH225657 6.770 6.041 9.561 0.0117 0.3719 0.1305 + 1213TIP3 H125658 6.694 6.085 9.599 -0.9594 0.1269 -1.4143 + 1213TIP3 H225659 6.843 6.064 9.618 -1.0624 1.3492 1.1541 + 1214TIP3 OH225660 0.966 1.800 7.322 -0.2922 -0.6299 0.0907 + 1214TIP3 H125661 1.036 1.744 7.288 0.1899 0.7852 -1.3909 + 1214TIP3 H225662 0.892 1.785 7.264 0.0885 0.7651 -0.8219 + 1215TIP3 OH225663 0.968 7.068 8.206 0.0392 0.2259 -0.5441 + 1215TIP3 H125664 0.985 6.984 8.163 1.1088 0.7303 -1.1306 + 1215TIP3 H225665 1.035 7.073 8.275 0.0345 0.6421 -0.5689 + 1216TIP3 OH225666 5.534 3.849 2.537 0.7011 0.1387 0.2307 + 1216TIP3 H125667 5.480 3.870 2.614 0.2642 -0.8127 0.1992 + 1216TIP3 H225668 5.569 3.933 2.509 -0.3093 0.7047 0.5979 + 1217TIP3 OH225669 5.699 6.508 8.455 0.1899 0.1464 0.1823 + 1217TIP3 H125670 5.670 6.454 8.382 -1.6045 1.2939 -0.0066 + 1217TIP3 H225671 5.765 6.566 8.417 -0.0648 0.1198 -0.3124 + 1218TIP3 OH225672 0.810 0.632 6.953 0.5331 -0.3013 0.3478 + 1218TIP3 H125673 0.794 0.718 6.914 1.4113 -1.1851 -2.1662 + 1218TIP3 H225674 0.904 0.632 6.973 1.8386 -2.2019 -4.3268 + 1219TIP3 OH225675 4.664 5.880 1.743 -0.2113 -0.0669 0.1433 + 1219TIP3 H125676 4.651 5.872 1.648 0.9311 1.5121 -0.2088 + 1219TIP3 H225677 4.702 5.797 1.769 0.9092 0.0053 -1.1083 + 1220TIP3 OH225678 1.522 3.138 8.122 -0.3004 -0.2064 -0.1537 + 1220TIP3 H125679 1.548 3.046 8.122 1.1366 0.1647 -1.4332 + 1220TIP3 H225680 1.570 3.177 8.195 -1.3212 -0.5438 0.7280 + 1221TIP3 OH225681 3.990 2.669 8.985 0.3959 -0.5755 -0.0509 + 1221TIP3 H125682 4.051 2.696 9.054 0.9694 -1.3066 -0.2658 + 1221TIP3 H225683 3.915 2.729 8.995 0.9056 -0.0247 0.5606 + 1222TIP3 OH225684 0.622 1.818 0.199 0.1471 -0.0669 -0.2946 + 1222TIP3 H125685 0.659 1.730 0.204 -0.0657 -0.1500 -0.1423 + 1222TIP3 H225686 0.621 1.839 0.106 0.6045 -0.0508 -0.2968 + 1223TIP3 OH225687 7.321 1.761 1.373 -0.2598 -0.4860 -0.2360 + 1223TIP3 H125688 7.268 1.839 1.388 0.5749 -0.3095 2.1946 + 1223TIP3 H225689 7.304 1.705 1.449 2.4626 -0.7116 0.3159 + 1224TIP3 OH225690 7.106 0.600 0.834 0.1056 -0.5299 0.2085 + 1224TIP3 H125691 7.085 0.619 0.743 -2.2349 2.1400 1.1509 + 1224TIP3 H225692 7.021 0.583 0.875 0.6043 1.8823 2.5286 + 1225TIP3 OH225693 7.169 6.318 0.801 0.3218 -0.4616 -0.0065 + 1225TIP3 H125694 7.243 6.265 0.830 -0.1484 -0.6949 0.8010 + 1225TIP3 H225695 7.095 6.286 0.852 -0.4339 -0.5143 -1.0988 + 1226TIP3 OH225696 2.933 3.455 0.490 -0.1481 0.2324 0.7181 + 1226TIP3 H125697 2.970 3.543 0.493 -0.7405 0.4644 1.6153 + 1226TIP3 H225698 2.856 3.462 0.434 -2.2082 1.1194 3.4621 + 1227TIP3 OH225699 5.295 2.095 2.025 0.1422 -0.3546 -0.1943 + 1227TIP3 H125700 5.306 2.003 2.049 0.5331 -0.2400 0.0719 + 1227TIP3 H225701 5.235 2.093 1.949 -2.4211 -0.6207 1.6989 + 1228TIP3 OH225702 4.302 0.175 7.966 0.0965 -0.7120 -0.2124 + 1228TIP3 H125703 4.237 0.214 7.908 1.1336 0.1616 -0.8175 + 1228TIP3 H225704 4.379 0.163 7.911 0.3840 -1.9789 0.4272 + 1229TIP3 OH225705 4.527 6.061 6.957 0.0245 -0.1968 0.1054 + 1229TIP3 H125706 4.573 5.984 6.992 1.1385 -0.4051 -1.6932 + 1229TIP3 H225707 4.594 6.130 6.955 -0.2528 0.0547 -0.7501 + 1230TIP3 OH225708 2.867 4.383 2.865 0.1997 -0.4820 0.3228 + 1230TIP3 H125709 2.910 4.437 2.799 0.4168 -1.9122 -0.7536 + 1230TIP3 H225710 2.923 4.306 2.874 -0.7976 -1.1820 0.8059 + 1231TIP3 OH225711 7.169 4.721 1.924 0.2046 -0.0971 0.0265 + 1231TIP3 H125712 7.174 4.794 1.985 0.2117 0.1331 -0.2494 + 1231TIP3 H225713 7.167 4.761 1.838 -4.7002 -0.0895 -0.1606 + 1232TIP3 OH225714 6.132 7.260 0.851 0.3951 0.1940 0.2844 + 1232TIP3 H125715 6.217 7.304 0.856 0.6849 -0.4533 1.0677 + 1232TIP3 H225716 6.080 7.301 0.920 -0.1585 1.0398 -0.6034 + 1233TIP3 OH225717 2.316 2.595 7.445 -0.7506 0.5557 0.1124 + 1233TIP3 H125718 2.382 2.664 7.433 -0.2360 -0.2185 -1.9396 + 1233TIP3 H225719 2.293 2.600 7.538 1.1362 1.8144 0.5785 + 1234TIP3 OH225720 0.196 2.704 2.499 -0.1763 0.2894 0.1075 + 1234TIP3 H125721 0.221 2.633 2.559 -1.2485 1.0562 1.5129 + 1234TIP3 H225722 0.149 2.766 2.554 1.7892 2.7456 -0.7965 + 1235TIP3 OH225723 2.252 0.812 9.540 0.1035 0.2929 -0.2059 + 1235TIP3 H125724 2.330 0.757 9.533 1.1864 1.9087 -1.3840 + 1235TIP3 H225725 2.191 0.775 9.476 0.5778 0.0895 -0.5497 + 1236TIP3 OH225726 1.048 5.859 9.662 -0.6269 -0.1201 0.1065 + 1236TIP3 H125727 1.008 5.802 9.596 -1.1882 0.6777 -0.2486 + 1236TIP3 H225728 1.134 5.819 9.679 -1.0133 -1.0716 -0.1282 + 1237TIP3 OH225729 5.149 3.186 1.835 -0.4763 -0.1089 0.3839 + 1237TIP3 H125730 5.135 3.260 1.775 2.3095 0.2612 0.0523 + 1237TIP3 H225731 5.147 3.109 1.778 3.1801 0.3125 -0.5726 + 1238TIP3 OH225732 5.892 2.420 8.368 -0.1751 0.1173 -0.4356 + 1238TIP3 H125733 5.813 2.405 8.420 -0.5429 0.2307 -0.9548 + 1238TIP3 H225734 5.944 2.481 8.420 0.2601 -1.1012 0.6045 + 1239TIP3 OH225735 5.445 4.183 2.948 0.0080 -0.5570 -0.4536 + 1239TIP3 H125736 5.385 4.252 2.975 1.3089 -0.0059 1.2231 + 1239TIP3 H225737 5.443 4.120 3.021 0.7508 -0.9988 -0.8037 + 1240TIP3 OH225738 6.836 5.663 9.414 -0.2592 -0.7923 -0.0556 + 1240TIP3 H125739 6.832 5.660 9.319 -1.5629 2.2098 -0.2129 + 1240TIP3 H225740 6.756 5.620 9.443 -0.0306 -1.3993 -0.3252 + 1241TIP3 OH225741 0.730 3.138 9.463 0.9025 0.0989 -0.3561 + 1241TIP3 H125742 0.698 3.185 9.540 0.7332 -2.5542 1.2849 + 1241TIP3 H225743 0.652 3.097 9.426 1.5396 -2.2186 0.6944 + 1242TIP3 OH225744 5.950 7.561 1.371 -0.2699 -0.0496 0.1339 + 1242TIP3 H125745 6.020 7.505 1.338 -0.6374 0.1229 -0.9658 + 1242TIP3 H225746 5.947 7.635 1.311 -2.5860 -0.9346 -0.9897 + 1243TIP3 OH225747 7.365 5.272 8.604 0.1036 0.3199 0.1407 + 1243TIP3 H125748 7.324 5.242 8.522 -0.1137 1.7104 -0.2991 + 1243TIP3 H225749 7.443 5.320 8.575 1.2845 -1.0696 0.9012 + 1244TIP3 OH225750 4.793 6.768 7.439 -0.1108 0.2777 -0.1358 + 1244TIP3 H125751 4.870 6.799 7.487 0.7289 -0.8993 -0.6474 + 1244TIP3 H225752 4.830 6.730 7.359 -1.0178 -2.2496 0.5725 + 1245TIP3 OH225753 3.936 5.908 1.963 0.0403 -0.5041 -0.0876 + 1245TIP3 H125754 3.962 5.985 1.913 1.0365 0.0691 1.2314 + 1245TIP3 H225755 4.015 5.853 1.964 -0.1326 -0.7486 0.3803 + 1246TIP3 OH225756 4.408 6.328 1.617 0.3818 -0.1816 -0.3106 + 1246TIP3 H125757 4.449 6.274 1.684 -1.0643 -2.6503 -1.2771 + 1246TIP3 H225758 4.360 6.395 1.666 2.5869 0.6215 0.9125 + 1247TIP3 OH225759 3.192 0.897 8.639 0.1088 0.1076 0.1675 + 1247TIP3 H125760 3.259 0.830 8.648 -1.0987 -1.5938 -2.2206 + 1247TIP3 H225761 3.190 0.941 8.723 2.5929 -1.2908 1.0582 + 1248TIP3 OH225762 7.344 4.512 8.834 0.2324 0.1468 0.1743 + 1248TIP3 H125763 7.436 4.492 8.849 0.4030 0.2010 -0.7962 + 1248TIP3 H225764 7.305 4.430 8.804 -0.4065 -0.3172 2.0939 + 1249TIP3 OH225765 2.622 2.043 7.725 -0.4700 0.0460 0.2096 + 1249TIP3 H125766 2.545 1.986 7.716 -0.0243 -0.6405 0.6799 + 1249TIP3 H225767 2.608 2.088 7.808 -0.2655 -0.2296 0.3936 + 1250TIP3 OH225768 6.647 4.106 0.637 -0.5432 -0.4047 -0.0152 + 1250TIP3 H125769 6.596 4.183 0.611 0.7558 0.0942 -1.1839 + 1250TIP3 H225770 6.593 4.032 0.611 -0.6928 0.1166 -1.2767 + 1251TIP3 OH225771 6.871 3.940 9.501 -0.3483 -0.0387 -0.2399 + 1251TIP3 H125772 6.841 3.972 9.416 -1.3321 1.1300 0.5075 + 1251TIP3 H225773 6.864 4.015 9.559 -0.0915 -0.9177 0.9765 + 1252TIP3 OH225774 6.647 6.691 1.038 0.4659 0.0586 -0.0021 + 1252TIP3 H125775 6.571 6.666 0.986 0.1168 1.7348 -0.3628 + 1252TIP3 H225776 6.722 6.664 0.986 0.1245 -0.9923 0.0419 + 1253TIP3 OH225777 1.848 7.382 0.594 0.2461 0.4705 -0.0068 + 1253TIP3 H125778 1.880 7.472 0.585 -0.7024 0.8185 0.0307 + 1253TIP3 H225779 1.839 7.369 0.688 -0.5174 0.6654 -0.0487 + 1254TIP3 OH225780 7.305 0.966 8.043 -0.2578 -0.5085 -0.0178 + 1254TIP3 H125781 7.212 0.990 8.048 -0.0778 0.0821 0.8171 + 1254TIP3 H225782 7.342 1.027 7.978 -0.5363 -1.0520 -0.6939 + 1255TIP3 OH225783 3.793 6.733 0.489 -0.5202 -0.1126 0.2042 + 1255TIP3 H125784 3.756 6.670 0.427 -1.3910 0.6154 -0.0188 + 1255TIP3 H225785 3.887 6.717 0.485 -0.6510 -0.7541 -0.5585 + 1256TIP3 OH225786 6.789 3.336 9.784 0.4262 -0.6341 0.2255 + 1256TIP3 H125787 6.732 3.375 9.717 -1.3501 1.9914 3.0051 + 1256TIP3 H225788 6.877 3.365 9.760 -0.2076 0.5510 -0.8262 + 1257TIP3 OH225789 6.970 1.536 1.155 -0.1201 0.1489 0.0104 + 1257TIP3 H125790 6.915 1.610 1.181 0.4756 0.5004 0.3015 + 1257TIP3 H225791 7.039 1.575 1.101 -0.2270 -0.3016 -0.4557 + 1258TIP3 OH225792 7.056 3.809 9.267 0.0036 0.0909 0.0998 + 1258TIP3 H125793 6.995 3.741 9.239 0.0427 -0.2850 0.8865 + 1258TIP3 H225794 7.012 3.850 9.342 0.6828 -0.1442 0.6329 + 1259TIP3 OH225795 7.008 2.554 7.549 -0.1367 0.4169 0.5066 + 1259TIP3 H125796 7.030 2.546 7.456 0.0755 -1.7146 0.6791 + 1259TIP3 H225797 6.932 2.611 7.551 -1.6644 -1.4010 -1.2860 + 1260TIP3 OH225798 5.734 2.424 2.631 0.1225 -0.3217 0.6339 + 1260TIP3 H125799 5.730 2.500 2.573 -1.8170 0.2383 1.4393 + 1260TIP3 H225800 5.790 2.451 2.703 2.6500 -1.0571 -0.9166 + 1261TIP3 OH225801 3.950 0.796 9.965 0.1352 -0.1574 0.3240 + 1261TIP3 H125802 3.934 0.722 10.024 -0.5489 0.0009 0.3396 + 1261TIP3 H225803 4.026 0.769 9.914 -0.6305 -1.2582 -0.2841 + 1262TIP3 OH225804 6.343 6.009 1.614 0.4964 -0.2129 -0.0241 + 1262TIP3 H125805 6.407 6.058 1.561 -0.5735 -0.6166 -1.7669 + 1262TIP3 H225806 6.392 5.931 1.643 0.9359 -0.3049 -0.9667 + 1263TIP3 OH225807 4.620 2.130 1.802 0.6176 -0.2500 0.1646 + 1263TIP3 H125808 4.588 2.083 1.879 1.9598 -0.8162 0.4025 + 1263TIP3 H225809 4.635 2.219 1.834 -2.0855 0.4685 -0.3281 + 1264TIP3 OH225810 5.794 1.169 9.828 -1.0879 0.1966 0.0909 + 1264TIP3 H125811 5.754 1.091 9.865 0.6654 -2.3271 -2.8064 + 1264TIP3 H225812 5.730 1.201 9.763 -0.0099 -1.7786 -2.0768 + 1265TIP3 OH225813 0.700 6.914 8.032 0.1833 0.0804 -0.0435 + 1265TIP3 H125814 0.700 7.004 8.001 -0.3459 -0.0140 -0.3307 + 1265TIP3 H225815 0.785 6.879 8.005 -0.4287 -0.1406 -1.8459 + 1266TIP3 OH225816 0.894 4.575 0.912 -0.4080 0.0346 -0.0748 + 1266TIP3 H125817 0.812 4.625 0.908 -1.4227 -1.6133 -1.1654 + 1266TIP3 H225818 0.901 4.533 0.826 0.4543 -1.5461 0.7155 + 1267TIP3 OH225819 5.624 0.564 2.673 0.2156 0.6530 -0.3491 + 1267TIP3 H125820 5.541 0.600 2.640 -0.2278 -1.0109 -1.1573 + 1267TIP3 H225821 5.616 0.569 2.768 -0.8487 0.4581 -0.4172 + 1268TIP3 OH225822 7.446 7.229 0.018 0.0750 -0.3659 0.1340 + 1268TIP3 H125823 7.423 7.313 0.058 1.3611 0.4056 -0.6623 + 1268TIP3 H225824 7.371 7.172 0.037 0.1613 0.2440 2.6908 + 1269TIP3 OH225825 3.145 7.403 2.288 -0.3191 0.2116 0.0388 + 1269TIP3 H125826 3.117 7.460 2.217 -1.1661 0.8319 0.8452 + 1269TIP3 H225827 3.200 7.459 2.344 0.2247 -0.2310 -0.0405 + 1270TIP3 OH225828 4.747 3.646 0.626 0.0299 0.0392 -0.0243 + 1270TIP3 H125829 4.656 3.659 0.598 0.0670 0.9980 0.2622 + 1270TIP3 H225830 4.765 3.720 0.684 1.0516 -0.0410 -0.2221 + 1271TIP3 OH225831 0.069 2.393 9.122 -0.6099 -0.6355 -0.1278 + 1271TIP3 H125832 0.052 2.396 9.216 1.1151 -1.6700 0.2702 + 1271TIP3 H225833 0.050 2.302 9.098 0.4505 -0.7853 -0.4368 + 1272TIP3 OH225834 3.235 1.027 8.292 0.1815 -0.2734 -0.0203 + 1272TIP3 H125835 3.150 0.999 8.325 -1.4208 0.6253 -3.0005 + 1272TIP3 H225836 3.280 0.945 8.270 -0.1484 -0.7351 0.9625 + 1273TIP3 OH225837 4.115 1.080 9.293 -0.3587 -0.0116 -0.3435 + 1273TIP3 H125838 4.184 1.102 9.355 0.1848 0.3697 -1.0771 + 1273TIP3 H225839 4.058 1.157 9.293 -0.8365 -0.3512 0.3091 + 1274TIP3 OH225840 5.473 7.566 2.200 0.2282 0.0155 -0.1260 + 1274TIP3 H125841 5.506 7.642 2.152 0.8483 -0.6747 -0.8204 + 1274TIP3 H225842 5.481 7.493 2.138 0.1013 -0.7075 0.6900 + 1275TIP3 OH225843 3.223 6.943 8.255 0.9290 -0.4116 -0.1762 + 1275TIP3 H125844 3.276 6.927 8.333 2.9742 -1.7293 -1.7485 + 1275TIP3 H225845 3.235 6.865 8.201 -0.1457 0.5948 -1.9745 + 1276TIP3 OH225846 3.702 7.449 8.716 -0.2260 0.3828 1.0024 + 1276TIP3 H125847 3.757 7.375 8.687 -0.4331 0.4476 0.4418 + 1276TIP3 H225848 3.758 7.526 8.704 0.8134 0.1734 3.6013 + 1277TIP3 OH225849 3.178 5.758 2.865 0.2246 -0.9451 0.3116 + 1277TIP3 H125850 3.192 5.698 2.938 -0.7912 -0.4862 0.9131 + 1277TIP3 H225851 3.136 5.834 2.905 -0.7950 -0.8824 -0.8200 + 1278TIP3 OH225852 3.654 6.788 8.428 -0.4563 0.1677 -0.0981 + 1278TIP3 H125853 3.682 6.718 8.488 1.1480 1.6001 0.9067 + 1278TIP3 H225854 3.730 6.802 8.371 -0.1248 2.1467 0.7537 + 1279TIP3 OH225855 5.665 2.580 9.952 0.2700 0.3543 0.0842 + 1279TIP3 H125856 5.752 2.590 9.989 -0.2739 1.0089 1.2225 + 1279TIP3 H225857 5.678 2.592 9.857 1.2980 1.1925 0.3167 + 1280TIP3 OH225858 0.199 0.078 1.640 0.2691 -0.1892 -0.0113 + 1280TIP3 H125859 0.237 0.086 1.553 0.9966 -0.5897 0.2581 + 1280TIP3 H225860 0.177 0.168 1.665 1.7284 0.1470 0.1169 + 1281TIP3 OH225861 4.539 0.310 0.730 -0.4155 0.1950 0.2453 + 1281TIP3 H125862 4.539 0.244 0.799 3.5887 1.5921 1.9116 + 1281TIP3 H225863 4.501 0.388 0.771 2.2183 1.1075 1.1587 + 1282TIP3 OH225864 2.700 7.488 1.718 -0.3261 0.1973 0.5108 + 1282TIP3 H125865 2.790 7.484 1.751 -0.2938 -0.8494 0.3415 + 1282TIP3 H225866 2.707 7.538 1.637 0.1082 0.1639 0.5222 + 1283TIP3 OH225867 3.953 2.269 2.068 0.1100 -0.3407 0.0899 + 1283TIP3 H125868 3.868 2.286 2.107 0.0703 -0.0842 -0.1042 + 1283TIP3 H225869 3.967 2.342 2.007 -0.1344 -1.0776 -0.8852 + 1284TIP3 OH225870 3.414 3.056 8.179 -0.1943 -0.2037 0.0989 + 1284TIP3 H125871 3.484 3.118 8.198 0.8205 -1.5055 0.8045 + 1284TIP3 H225872 3.459 2.971 8.174 -1.4912 -0.8549 -1.0763 + 1285TIP3 OH225873 3.291 4.002 6.597 -0.1698 0.2305 -0.1981 + 1285TIP3 H125874 3.372 4.002 6.647 0.4338 -0.9937 -1.1453 + 1285TIP3 H225875 3.294 4.085 6.548 0.2153 0.4623 0.2058 + 1286TIP3 OH225876 5.573 1.533 0.009 -0.3719 -0.3288 -0.3067 + 1286TIP3 H125877 5.517 1.455 0.013 -0.0674 -0.7244 -2.5543 + 1286TIP3 H225878 5.654 1.502 -0.030 -0.1659 1.0745 -1.0571 + 1287TIP3 OH225879 5.203 5.730 0.250 -0.1094 0.3238 0.0433 + 1287TIP3 H125880 5.186 5.714 0.157 -3.1552 2.7057 0.0435 + 1287TIP3 H225881 5.251 5.813 0.251 -2.8209 1.9818 0.5891 + 1288TIP3 OH225882 6.041 3.697 7.273 -0.1398 -0.5965 -0.3494 + 1288TIP3 H125883 6.059 3.667 7.184 -1.0563 -0.7063 -0.5001 + 1288TIP3 H225884 5.949 3.677 7.288 0.0434 -0.7135 0.6842 + 1289TIP3 OH225885 1.612 2.739 0.119 -0.2973 -0.1812 0.3977 + 1289TIP3 H125886 1.537 2.783 0.160 -0.8002 -0.5841 -0.0763 + 1289TIP3 H225887 1.580 2.713 0.032 0.7524 0.6662 -0.2706 + 1290TIP3 OH225888 5.423 0.894 7.393 0.5453 -0.1404 -0.4898 + 1290TIP3 H125889 5.367 0.873 7.468 0.2110 0.6214 -0.5153 + 1290TIP3 H225890 5.509 0.860 7.418 0.2468 -0.6498 -0.1258 + 1291TIP3 OH225891 1.756 0.842 8.996 -0.6781 0.0265 0.1886 + 1291TIP3 H125892 1.757 0.768 9.057 -1.0741 0.2939 0.5266 + 1291TIP3 H225893 1.702 0.908 9.040 -0.7446 0.3238 -0.3349 + 1292TIP3 OH225894 6.963 4.999 0.188 0.2824 -0.1131 -0.2085 + 1292TIP3 H125895 7.038 5.031 0.137 -0.3299 0.2433 -0.8972 + 1292TIP3 H225896 6.950 5.066 0.255 0.2069 0.1253 -0.4591 + 1293TIP3 OH225897 2.919 7.237 9.909 0.0964 -0.1742 0.1177 + 1293TIP3 H125898 2.925 7.300 9.981 -0.6322 -0.8869 0.8247 + 1293TIP3 H225899 2.915 7.291 9.830 -0.0111 0.6497 0.6758 + 1294TIP3 OH225900 5.687 1.852 8.220 0.8894 -0.0194 0.2577 + 1294TIP3 H125901 5.594 1.834 8.203 0.6633 2.1479 -1.0974 + 1294TIP3 H225902 5.733 1.775 8.187 -0.3607 -0.8160 0.3059 + 1295TIP3 OH225903 6.680 2.866 2.114 -0.0522 -0.7025 -0.6888 + 1295TIP3 H125904 6.683 2.828 2.202 0.9194 -1.9128 -1.2030 + 1295TIP3 H225905 6.723 2.951 2.123 1.2111 -1.3673 -0.2341 + 1296TIP3 OH225906 3.701 5.941 8.050 -0.5101 0.1686 0.4005 + 1296TIP3 H125907 3.697 5.851 8.017 0.7458 0.5105 -0.7282 + 1296TIP3 H225908 3.617 5.979 8.026 -0.6215 -0.3774 -0.0947 + 1297TIP3 OH225909 6.871 3.648 8.842 0.1700 -0.3826 -0.0848 + 1297TIP3 H125910 6.920 3.611 8.769 -1.1705 -2.1526 -0.1469 + 1297TIP3 H225911 6.938 3.692 8.895 1.4826 -0.8371 -1.2881 + 1298TIP3 OH225912 6.927 2.567 6.750 -0.3805 -0.1441 -0.1202 + 1298TIP3 H125913 6.937 2.488 6.697 -2.3437 -1.5053 1.3520 + 1298TIP3 H225914 6.833 2.584 6.750 -0.0056 2.3283 -0.4895 + 1299TIP3 OH225915 5.300 1.162 0.543 0.0615 -0.4830 0.2476 + 1299TIP3 H125916 5.321 1.160 0.636 -0.8591 -0.7041 0.4628 + 1299TIP3 H225917 5.208 1.136 0.539 -0.0385 -0.0195 -0.6825 + 1300TIP3 OH225918 6.000 6.286 8.122 0.1700 0.0302 -0.6344 + 1300TIP3 H125919 5.953 6.244 8.050 -0.6335 0.4243 -0.3496 + 1300TIP3 H225920 5.964 6.246 8.201 -0.3118 0.9427 -0.3784 + 1301TIP3 OH225921 5.274 0.601 9.919 0.3321 0.1974 -0.4197 + 1301TIP3 H125922 5.327 0.651 9.858 -0.4975 -0.3240 -1.5948 + 1301TIP3 H225923 5.282 0.510 9.889 -1.7878 0.1920 -1.0784 + 1302TIP3 OH225924 0.286 0.462 0.223 -0.0687 0.0923 -0.5203 + 1302TIP3 H125925 0.212 0.453 0.163 0.1808 -0.9313 -0.6805 + 1302TIP3 H225926 0.364 0.452 0.167 0.2392 1.9918 -0.5048 + 1303TIP3 OH225927 5.857 2.187 8.647 0.1663 -0.0791 -0.2101 + 1303TIP3 H125928 5.794 2.192 8.576 0.1857 -1.4967 -0.3547 + 1303TIP3 H225929 5.941 2.167 8.604 0.4170 0.2629 0.1093 + 1304TIP3 OH225930 0.878 5.535 9.847 0.4001 0.1018 -0.1403 + 1304TIP3 H125931 0.919 5.453 9.821 -1.6926 -0.7978 -0.7890 + 1304TIP3 H225932 0.843 5.519 9.934 1.4488 0.8916 0.4506 + 1305TIP3 OH225933 6.800 0.327 8.883 0.1385 -0.1969 -0.1169 + 1305TIP3 H125934 6.819 0.330 8.977 1.7720 2.1787 -0.4007 + 1305TIP3 H225935 6.883 0.353 8.842 -1.0143 0.5684 -2.1017 + 1306TIP3 OH225936 0.860 3.459 7.156 0.7107 0.1545 0.0368 + 1306TIP3 H125937 0.911 3.443 7.077 0.7886 0.2114 0.0753 + 1306TIP3 H225938 0.902 3.406 7.223 -0.0103 -0.7541 -0.2020 + 1307TIP3 OH225939 5.176 3.719 7.084 0.3823 -0.0602 -0.1937 + 1307TIP3 H125940 5.142 3.759 7.004 0.5025 -0.0610 -0.2455 + 1307TIP3 H225941 5.215 3.637 7.055 0.2993 -0.1286 -0.1133 + 1308TIP3 OH225942 6.481 0.035 9.118 -0.4356 0.3994 -0.1461 + 1308TIP3 H125943 6.490 0.048 9.024 0.6008 0.1077 -0.1001 + 1308TIP3 H225944 6.568 0.007 9.147 -0.6252 0.9065 0.9692 + 1309TIP3 OH225945 6.837 1.990 8.595 0.3702 -0.5299 0.0237 + 1309TIP3 H125946 6.775 1.917 8.585 0.7837 -0.7196 -1.3357 + 1309TIP3 H225947 6.912 1.951 8.640 0.0886 -0.6423 0.4012 + 1310TIP3 OH225948 1.753 5.061 9.259 0.3267 -0.1090 0.6518 + 1310TIP3 H125949 1.760 4.974 9.298 -1.7471 -0.9753 -0.6775 + 1310TIP3 H225950 1.666 5.092 9.286 1.1266 1.6718 1.2988 + 1311TIP3 OH225951 4.540 1.217 0.756 -0.3061 -0.4370 -0.1654 + 1311TIP3 H125952 4.554 1.239 0.848 -1.6991 -0.0688 -0.0156 + 1311TIP3 H225953 4.579 1.130 0.746 -0.6981 -0.7600 0.9379 + 1312TIP3 OH225954 4.914 1.291 7.357 0.2184 -0.1647 -0.0199 + 1312TIP3 H125955 4.936 1.380 7.384 -0.1057 0.1993 -0.9283 + 1312TIP3 H225956 4.931 1.290 7.263 1.5632 -1.4731 0.2029 + 1313TIP3 OH225957 2.270 4.789 8.563 -0.0303 -0.2558 -0.1758 + 1313TIP3 H125958 2.316 4.872 8.560 -0.3865 -0.0763 -0.8552 + 1313TIP3 H225959 2.181 4.809 8.534 0.0680 -0.9903 -1.0464 + 1314TIP3 OH225960 5.880 7.440 8.000 0.0446 0.3389 0.4063 + 1314TIP3 H125961 5.831 7.464 8.079 0.7632 0.8263 0.7129 + 1314TIP3 H225962 5.929 7.519 7.977 -1.1009 0.6123 -1.2657 + 1315TIP3 OH225963 7.024 4.833 7.164 0.4722 -0.1503 -0.1631 + 1315TIP3 H125964 7.010 4.827 7.069 -0.8435 -0.6551 0.0503 + 1315TIP3 H225965 7.064 4.750 7.188 0.4529 -0.1727 -0.2098 + 1316TIP3 OH225966 0.418 5.634 9.482 0.2625 -0.1009 0.2067 + 1316TIP3 H125967 0.350 5.591 9.431 -0.0191 1.0718 -0.4552 + 1316TIP3 H225968 0.499 5.589 9.458 -0.2126 -1.2604 0.7169 + 1317TIP3 OH225969 6.668 1.565 0.188 -0.0976 0.7662 -0.6842 + 1317TIP3 H125970 6.583 1.544 0.150 -0.1523 2.3227 -1.5243 + 1317TIP3 H225971 6.665 1.660 0.200 0.5579 0.5617 1.7010 + 1318TIP3 OH225972 1.214 3.214 0.659 -0.6630 -0.4484 -0.2156 + 1318TIP3 H125973 1.122 3.197 0.639 -0.7878 0.2340 -0.2423 + 1318TIP3 H225974 1.238 3.287 0.602 0.1342 -1.1624 -0.8106 + 1319TIP3 OH225975 6.271 3.628 1.801 0.2185 0.4215 -0.2793 + 1319TIP3 H125976 6.209 3.557 1.818 0.9374 0.2669 1.9598 + 1319TIP3 H225977 6.321 3.597 1.725 1.3713 -2.1418 1.3905 + 1320TIP3 OH225978 7.186 2.066 6.859 -0.2939 -0.2810 0.1106 + 1320TIP3 H125979 7.133 2.098 6.786 0.5649 0.7876 -0.0750 + 1320TIP3 H225980 7.124 2.024 6.918 -1.1850 -0.0068 -0.6116 + 1321TIP3 OH225981 7.027 0.167 1.268 -0.0424 -0.7137 0.4562 + 1321TIP3 H125982 6.999 0.222 1.341 -1.0017 -0.5576 -0.0079 + 1321TIP3 H225983 6.957 0.177 1.203 1.4281 0.2466 -1.0640 + 1322TIP3 OH225984 2.253 3.195 0.054 0.3384 0.8960 -0.0995 + 1322TIP3 H125985 2.221 3.193 -0.036 -1.1726 -0.2264 0.4183 + 1322TIP3 H225986 2.209 3.269 0.094 -1.3224 -0.3254 0.4628 + 1323TIP3 OH225987 2.879 0.529 7.979 -0.1648 0.2504 0.4086 + 1323TIP3 H125988 2.974 0.523 7.987 -0.2339 1.1919 2.3342 + 1323TIP3 H225989 2.845 0.485 8.057 -1.2326 2.0246 0.9952 + 1324TIP3 OH225990 7.569 3.763 9.142 -0.3177 -0.2573 -0.3138 + 1324TIP3 H125991 7.616 3.814 9.209 -0.9802 -0.9857 0.7429 + 1324TIP3 H225992 7.638 3.719 9.093 0.1544 -1.1728 1.1017 + 1325TIP3 OH225993 2.622 5.173 0.192 0.2434 -0.4599 -0.2826 + 1325TIP3 H125994 2.561 5.245 0.206 -1.0372 -1.4605 -0.5340 + 1325TIP3 H225995 2.581 5.120 0.123 2.0681 -0.4260 -1.4646 + 1326TIP3 OH225996 2.366 2.859 7.851 -0.3019 -0.5054 -0.1841 + 1326TIP3 H125997 2.338 2.941 7.893 -0.6366 -0.8846 0.3561 + 1326TIP3 H225998 2.409 2.887 7.770 -0.9638 0.1763 -0.3168 + 1327TIP3 OH225999 3.049 1.194 7.268 -0.2353 0.0471 0.3007 + 1327TIP3 H126000 3.048 1.290 7.270 -1.2352 0.0627 0.0335 + 1327TIP3 H226001 3.098 1.168 7.346 0.1551 0.7749 0.3045 + 1328TIP3 OH226002 5.174 4.713 7.116 -0.1663 0.0969 -0.0005 + 1328TIP3 H126003 5.247 4.701 7.178 -0.5489 2.5920 1.0352 + 1328TIP3 H226004 5.096 4.700 7.169 -0.5016 -0.4981 -0.6306 + 1329TIP3 OH226005 4.971 0.228 8.856 -0.2403 0.1168 0.3586 + 1329TIP3 H126006 4.918 0.207 8.778 -1.1367 0.7311 0.7793 + 1329TIP3 H226007 4.961 0.152 8.913 0.1349 -0.1852 0.0327 + 1330TIP3 OH226008 0.107 7.051 9.638 0.8378 -0.7165 -0.0872 + 1330TIP3 H126009 0.053 6.977 9.664 2.3289 -2.3543 -1.4194 + 1330TIP3 H226010 0.060 7.128 9.671 -1.4945 -2.1308 0.0827 + 1331TIP3 OH226011 1.587 7.556 9.500 -0.0897 -0.1679 -0.3388 + 1331TIP3 H126012 1.659 7.495 9.517 1.2213 1.8952 2.3526 + 1331TIP3 H226013 1.619 7.611 9.428 0.2213 -0.4771 -0.4422 + 1332TIP3 OH226014 2.239 2.606 0.221 0.0366 -0.8187 -0.2187 + 1332TIP3 H126015 2.233 2.610 0.316 1.5884 1.1431 -0.1409 + 1332TIP3 H226016 2.149 2.606 0.190 -0.4744 0.4454 1.2047 + 1333TIP3 OH226017 0.111 6.193 2.148 -0.0970 -0.3904 -0.6623 + 1333TIP3 H126018 0.041 6.218 2.209 1.0379 0.6720 0.2504 + 1333TIP3 H226019 0.166 6.132 2.197 -0.3891 -1.2905 -1.4054 + 1334TIP3 OH226020 0.214 1.810 9.600 0.2708 0.2212 0.3843 + 1334TIP3 H126021 0.128 1.825 9.638 0.2020 -1.2504 0.8839 + 1334TIP3 H226022 0.213 1.717 9.576 1.5235 0.3225 -0.1224 + 1335TIP3 OH226023 5.090 1.855 2.962 0.1068 0.0164 -0.9701 + 1335TIP3 H126024 5.015 1.796 2.948 -1.5492 1.9071 -0.5452 + 1335TIP3 H226025 5.097 1.905 2.881 -0.4600 1.2763 -0.2705 + 1336TIP3 OH226026 0.392 0.061 2.277 0.1173 0.0688 0.0263 + 1336TIP3 H126027 0.338 0.139 2.260 -0.7578 -0.4254 0.4985 + 1336TIP3 H226028 0.452 0.089 2.346 -0.6072 0.1437 0.6328 + 1337TIP3 OH226029 0.212 3.655 8.720 -0.5080 -0.4117 -0.5976 + 1337TIP3 H126030 0.302 3.667 8.751 -1.0080 -0.8579 1.1788 + 1337TIP3 H226031 0.165 3.622 8.797 -2.2295 -0.0287 -1.4361 + 1338TIP3 OH226032 0.128 3.725 1.618 0.0198 0.1848 -0.2110 + 1338TIP3 H126033 0.223 3.724 1.614 0.0069 -1.0966 -0.6373 + 1338TIP3 H226034 0.104 3.634 1.637 -1.1033 0.5571 0.2309 + 1339TIP3 OH226035 6.766 6.650 9.487 1.0825 0.1960 -0.3638 + 1339TIP3 H126036 6.708 6.676 9.558 0.1826 0.6868 -1.2465 + 1339TIP3 H226037 6.730 6.693 9.409 2.4650 0.2781 -0.9968 + 1340TIP3 OH226038 0.816 6.134 9.447 -0.2311 0.3404 0.0888 + 1340TIP3 H126039 0.832 6.131 9.542 0.0088 1.6643 0.1105 + 1340TIP3 H226040 0.756 6.061 9.431 1.0197 -0.9526 0.9832 + 1341TIP3 OH226041 1.601 5.124 8.850 0.0055 0.5562 0.2956 + 1341TIP3 H126042 1.660 5.172 8.909 -0.6685 2.4586 -0.4992 + 1341TIP3 H226043 1.617 5.163 8.764 0.8209 -2.0220 -0.8121 + 1342TIP3 OH226044 0.860 7.260 0.325 -0.4687 0.0568 0.7285 + 1342TIP3 H126045 0.864 7.307 0.409 0.9708 -1.5217 1.6199 + 1342TIP3 H226046 0.927 7.301 0.271 -0.5114 0.2478 0.8201 + 1343TIP3 OH226047 3.376 3.601 1.120 -0.1663 -0.1114 -0.7386 + 1343TIP3 H126048 3.464 3.587 1.084 0.6511 -0.1914 1.1635 + 1343TIP3 H226049 3.317 3.560 1.056 1.1093 0.2970 -2.2628 + 1344TIP3 OH226050 1.441 3.234 9.749 0.0229 -0.7218 -0.5309 + 1344TIP3 H126051 1.364 3.284 9.777 -0.0946 -1.2926 0.2169 + 1344TIP3 H226052 1.409 3.145 9.738 0.9183 -1.3664 1.6042 + 1345TIP3 OH226053 3.132 6.908 1.869 -0.1369 -0.9399 -0.3439 + 1345TIP3 H126054 3.108 6.923 1.960 -0.0090 -0.7922 -0.3342 + 1345TIP3 H226055 3.123 6.994 1.828 -1.4332 -1.2479 -0.7509 + 1346TIP3 OH226056 0.803 6.872 1.088 -0.2246 -0.1694 0.3450 + 1346TIP3 H126057 0.821 6.862 1.182 2.2537 0.4528 0.0113 + 1346TIP3 H226058 0.831 6.789 1.049 0.2605 0.1609 -0.0157 + 1347TIP3 OH226059 1.676 2.432 1.002 0.6219 0.5427 -0.2658 + 1347TIP3 H126060 1.599 2.380 1.024 0.6304 0.4137 -0.5287 + 1347TIP3 H226061 1.723 2.442 1.084 0.4662 0.3872 -0.1566 + 1348TIP3 OH226062 5.492 7.456 8.446 -0.3860 -0.4278 -0.0065 + 1348TIP3 H126063 5.507 7.539 8.402 2.6876 -1.3053 -0.8230 + 1348TIP3 H226064 5.498 7.477 8.539 -0.4620 0.3610 -0.1709 + 1349TIP3 OH226065 7.271 6.253 6.631 -0.1483 0.6439 0.7203 + 1349TIP3 H126066 7.202 6.244 6.697 -2.2065 0.6723 -1.3091 + 1349TIP3 H226067 7.289 6.346 6.627 -0.5827 0.7303 0.7162 + 1350TIP3 OH226068 1.244 5.853 1.162 0.7421 0.0438 -0.3401 + 1350TIP3 H126069 1.239 5.766 1.201 0.5372 -0.5151 -1.5663 + 1350TIP3 H226070 1.269 5.837 1.071 0.4266 1.2483 -0.6521 + 1351TIP3 OH226071 6.590 4.118 8.064 0.2548 -0.4143 -0.1717 + 1351TIP3 H126072 6.497 4.100 8.080 0.8455 -1.2040 2.8850 + 1351TIP3 H226073 6.629 4.031 8.052 1.0052 -0.3202 1.3889 + 1352TIP3 OH226074 1.818 1.591 1.785 1.0840 -0.3227 -0.5704 + 1352TIP3 H126075 1.732 1.600 1.825 0.5542 -0.2562 -1.6859 + 1352TIP3 H226076 1.872 1.659 1.827 -0.5437 2.5724 -2.7663 + 1353TIP3 OH226077 1.739 0.992 9.501 0.2724 0.4147 0.2532 + 1353TIP3 H126078 1.679 1.066 9.493 1.1118 1.2489 1.2806 + 1353TIP3 H226079 1.801 1.003 9.429 -1.7806 -1.4825 -1.9663 + 1354TIP3 OH226080 7.038 3.809 9.899 -0.0408 -0.0955 -0.4667 + 1354TIP3 H126081 7.102 3.745 9.869 -0.1374 0.9707 -3.2312 + 1354TIP3 H226082 7.091 3.886 9.921 -0.2457 0.4509 -1.8001 + 1355TIP3 OH226083 2.048 7.354 8.752 0.2839 -0.1177 -0.0280 + 1355TIP3 H126084 2.043 7.268 8.794 -1.7323 -0.4491 -0.8205 + 1355TIP3 H226085 2.019 7.416 8.819 -1.1088 -0.4359 -0.2922 + 1356TIP3 OH226086 5.213 0.241 7.177 -0.4149 0.3734 -0.4620 + 1356TIP3 H126087 5.120 0.223 7.189 -0.5068 -1.1722 -2.6710 + 1356TIP3 H226088 5.220 0.267 7.085 1.2242 1.4672 -0.0633 + 1357TIP3 OH226089 2.939 6.775 6.818 -0.1931 0.4293 0.2674 + 1357TIP3 H126090 3.029 6.801 6.839 0.2356 0.1162 -1.1051 + 1357TIP3 H226091 2.885 6.827 6.878 0.9452 -0.5362 2.2296 + 1358TIP3 OH226092 4.800 1.116 6.968 0.2193 -0.2607 -0.3035 + 1358TIP3 H126093 4.868 1.062 6.928 0.3451 -0.0303 -0.3993 + 1358TIP3 H226094 4.848 1.184 7.014 0.1556 -1.4017 1.5643 + 1359TIP3 OH226095 5.072 5.355 1.015 -0.1654 0.0370 -0.2574 + 1359TIP3 H126096 5.074 5.448 1.038 2.0449 -0.0463 0.0543 + 1359TIP3 H226097 4.979 5.335 1.008 -0.7420 1.9371 1.0358 + 1360TIP3 OH226098 1.242 6.761 0.206 -0.4100 0.2227 0.1680 + 1360TIP3 H126099 1.216 6.753 0.297 -2.4524 -0.0102 -0.3909 + 1360TIP3 H226100 1.174 6.715 0.157 0.4692 0.6079 -1.5025 + 1361TIP3 OH226101 7.413 7.424 8.674 0.6381 -0.0407 0.0843 + 1361TIP3 H126102 7.453 7.345 8.710 0.1115 -0.8035 -0.9392 + 1361TIP3 H226103 7.397 7.403 8.582 0.2307 1.1692 -0.1440 + 1362TIP3 OH226104 3.019 6.211 2.276 -0.1566 -0.3049 -0.4386 + 1362TIP3 H126105 2.950 6.146 2.278 -1.6023 1.0564 -2.1963 + 1362TIP3 H226106 2.975 6.295 2.288 1.4235 0.4893 0.1701 + 1363TIP3 OH226107 6.705 2.481 7.091 0.5119 -0.1397 -0.0120 + 1363TIP3 H126108 6.738 2.440 7.010 -0.9123 -0.8557 -0.2574 + 1363TIP3 H226109 6.610 2.481 7.081 0.2769 -0.6597 1.8627 + 1364TIP3 OH226110 7.015 6.842 9.006 -0.3354 -0.2997 -0.0075 + 1364TIP3 H126111 6.982 6.887 8.928 -0.5350 0.0851 0.2977 + 1364TIP3 H226112 6.972 6.886 9.079 0.2305 -0.3255 0.3491 + 1365TIP3 OH226113 3.690 2.418 1.364 0.5035 0.0221 0.3729 + 1365TIP3 H126114 3.620 2.470 1.324 0.5193 0.9219 1.4449 + 1365TIP3 H226115 3.648 2.374 1.438 0.6476 -0.9879 -0.1235 + 1366TIP3 OH226116 0.193 3.294 1.024 0.0541 -0.0247 -0.1815 + 1366TIP3 H126117 0.235 3.255 0.947 0.3978 1.8810 -1.0209 + 1366TIP3 H226118 0.266 3.332 1.074 -0.5119 3.1378 -1.5397 + 1367TIP3 OH226119 6.851 1.370 0.134 0.2158 -0.0216 0.1085 + 1367TIP3 H126120 6.775 1.418 0.166 -0.3370 0.1876 -1.4361 + 1367TIP3 H226121 6.838 1.365 0.040 2.7918 1.1799 -0.3776 + 1368TIP3 OH226122 5.331 3.167 1.604 -0.7727 -0.2064 0.2633 + 1368TIP3 H126123 5.316 3.257 1.631 -0.4940 -0.1472 0.2271 + 1368TIP3 H226124 5.278 3.156 1.525 1.6551 0.9373 -1.6561 + 1369TIP3 OH226125 3.076 0.921 0.764 -0.4007 0.0346 0.2808 + 1369TIP3 H126126 3.088 0.826 0.762 -0.7684 -0.0082 -1.2093 + 1369TIP3 H226127 2.986 0.935 0.734 0.3263 0.9176 -1.7194 + 1370TIP3 OH226128 5.329 1.778 0.280 -0.0388 0.3258 0.2530 + 1370TIP3 H126129 5.279 1.697 0.276 0.0600 0.3003 -0.7448 + 1370TIP3 H226130 5.263 1.847 0.269 0.0612 0.3108 -0.5211 + 1371TIP3 OH226131 4.067 0.376 0.022 0.0569 -0.0008 0.2753 + 1371TIP3 H126132 4.072 0.401 -0.070 -1.7505 1.1075 0.4405 + 1371TIP3 H226133 4.006 0.438 0.061 2.4680 1.0162 2.7587 + 1372TIP3 OH226134 7.365 0.470 9.511 0.3516 0.3245 -0.4035 + 1372TIP3 H126135 7.399 0.408 9.447 -0.2761 -1.5687 1.0127 + 1372TIP3 H226136 7.288 0.426 9.548 -0.3566 2.1298 0.3874 + 1373TIP3 OH226137 3.021 2.768 0.001 0.1390 0.4779 -0.1302 + 1373TIP3 H126138 3.093 2.808 0.049 0.7271 -0.3038 -0.3629 + 1373TIP3 H226139 2.964 2.842 -0.022 0.2889 0.9615 1.0044 + 1374TIP3 OH226140 1.053 5.808 9.271 -0.1353 0.1741 -0.1728 + 1374TIP3 H126141 1.062 5.883 9.331 0.9270 0.6913 -0.9508 + 1374TIP3 H226142 0.974 5.828 9.220 0.6090 1.1928 -0.9494 + 1375TIP3 OH226143 4.081 6.097 8.649 0.3148 -0.2818 -0.0398 + 1375TIP3 H126144 4.033 6.063 8.725 0.7184 -0.4202 0.1582 + 1375TIP3 H226145 4.169 6.114 8.683 0.3593 0.1244 -0.3595 + 1376TIP3 OH226146 0.293 5.714 9.039 0.1098 -0.4675 -0.5974 + 1376TIP3 H126147 0.334 5.670 9.113 1.8541 -1.5297 -2.0996 + 1376TIP3 H226148 0.357 5.706 8.968 -1.1308 1.2418 -1.9920 + 1377TIP3 OH226149 7.006 6.976 2.784 0.4647 -0.3301 0.2027 + 1377TIP3 H126150 6.990 6.942 2.872 -0.2851 0.0672 0.2286 + 1377TIP3 H226151 6.919 6.980 2.744 0.8180 -0.6630 -0.6190 + 1378TIP3 OH226152 5.679 3.111 0.848 -0.2996 0.3153 -0.2043 + 1378TIP3 H126153 5.741 3.165 0.898 -0.0267 -1.2573 1.2445 + 1378TIP3 H226154 5.642 3.172 0.784 1.4265 1.7342 0.0411 + 1379TIP3 OH226155 0.379 5.450 7.824 -0.0878 0.1778 -0.2485 + 1379TIP3 H126156 0.450 5.509 7.850 -1.5386 1.7757 0.2717 + 1379TIP3 H226157 0.377 5.455 7.729 1.6367 -1.3335 -0.4242 + 1380TIP3 OH226158 4.789 4.130 0.669 0.3896 -0.6328 -0.2963 + 1380TIP3 H126159 4.792 4.115 0.764 -1.0901 -0.2809 -0.1624 + 1380TIP3 H226160 4.696 4.121 0.647 0.5104 0.6961 -1.4773 + 1381TIP3 OH226161 3.442 7.143 7.318 -0.1661 0.1498 -0.0696 + 1381TIP3 H126162 3.420 7.070 7.260 -1.2572 -0.6435 1.2976 + 1381TIP3 H226163 3.532 7.165 7.296 0.9345 -2.9531 0.8478 + 1382TIP3 OH226164 6.857 0.683 2.164 0.1520 -0.2042 -0.0881 + 1382TIP3 H126165 6.787 0.627 2.133 0.2316 0.2961 -1.2085 + 1382TIP3 H226166 6.924 0.679 2.096 -0.0386 1.5941 -0.4434 + 1383TIP3 OH226167 0.625 0.214 3.006 -0.6524 -0.3109 -0.2378 + 1383TIP3 H126168 0.681 0.137 3.008 1.7542 1.3652 0.8954 + 1383TIP3 H226169 0.560 0.199 3.075 -1.5066 -2.1294 -1.3586 + 1384TIP3 OH226170 6.368 0.059 2.729 0.5106 -0.1617 -0.3446 + 1384TIP3 H126171 6.306 0.123 2.764 1.5223 1.7695 -1.8538 + 1384TIP3 H226172 6.440 0.057 2.792 -0.6881 -1.8859 1.0538 + 1385TIP3 OH226173 3.183 4.151 7.522 0.3838 0.6915 -0.0340 + 1385TIP3 H126174 3.136 4.163 7.439 -0.2615 -0.4275 0.1423 + 1385TIP3 H226175 3.147 4.070 7.558 2.5063 -0.2749 0.0796 + 1386TIP3 OH226176 6.974 4.196 1.296 -0.3698 0.3249 -0.3202 + 1386TIP3 H126177 6.973 4.117 1.241 0.1858 0.1925 -0.1434 + 1386TIP3 H226178 7.007 4.166 1.380 -0.9364 0.5898 0.0047 + 1387TIP3 OH226179 7.159 4.841 1.011 0.2261 -0.5221 -0.1893 + 1387TIP3 H126180 7.250 4.829 0.986 0.0786 -0.6095 -0.7033 + 1387TIP3 H226181 7.162 4.864 1.104 0.7858 -0.2372 -0.2736 + 1388TIP3 OH226182 1.449 7.396 7.989 -0.2724 -0.2602 -0.3444 + 1388TIP3 H126183 1.372 7.452 7.999 -0.8448 -1.3037 1.3728 + 1388TIP3 H226184 1.430 7.343 7.911 -1.9180 -1.3833 0.7540 + 1389TIP3 OH226185 1.455 3.421 8.714 -0.1793 -0.3944 -0.2875 + 1389TIP3 H126186 1.426 3.342 8.669 -1.4397 -0.2675 0.2619 + 1389TIP3 H226187 1.480 3.481 8.644 -0.2348 -0.8942 -0.7453 + 1390TIP3 OH226188 2.538 3.400 8.701 -0.2969 0.0523 -0.2838 + 1390TIP3 H126189 2.567 3.309 8.705 0.6546 0.3120 -0.9256 + 1390TIP3 H226190 2.506 3.412 8.612 0.1568 0.5011 -0.3949 + 1391TIP3 OH226191 6.381 7.098 9.351 0.4860 0.6588 -0.1746 + 1391TIP3 H126192 6.395 7.155 9.426 2.2170 -1.1595 0.9809 + 1391TIP3 H226193 6.365 7.012 9.389 0.1542 -0.0747 -1.8861 + 1392TIP3 OH226194 5.753 5.743 2.406 0.4180 0.8008 0.6779 + 1392TIP3 H126195 5.682 5.728 2.468 1.3316 -3.0866 1.0336 + 1392TIP3 H226196 5.829 5.765 2.460 0.7165 -0.4743 0.7986 + 1393TIP3 OH226197 4.277 1.706 8.944 -0.3089 -0.6661 -0.5529 + 1393TIP3 H126198 4.235 1.621 8.929 0.9412 -0.9738 -2.6329 + 1393TIP3 H226199 4.236 1.738 9.025 -2.3427 -2.2655 -0.8520 + 1394TIP3 OH226200 6.415 1.474 9.507 -0.7467 0.3196 -0.3254 + 1394TIP3 H126201 6.391 1.517 9.425 0.8934 2.0513 0.0075 + 1394TIP3 H226202 6.383 1.533 9.575 0.6892 0.5719 0.1727 + 1395TIP3 OH226203 4.415 5.996 9.270 0.1610 0.4168 -0.3327 + 1395TIP3 H126204 4.483 6.008 9.336 -0.2274 -0.5330 0.2558 + 1395TIP3 H226205 4.463 5.973 9.190 0.5088 -1.0857 0.2879 + 1396TIP3 OH226206 0.822 5.145 0.430 0.6380 -0.0677 0.0260 + 1396TIP3 H126207 0.899 5.199 0.417 1.4753 -1.0465 0.8007 + 1396TIP3 H226208 0.852 5.070 0.482 -1.0741 0.1762 1.5212 + 1397TIP3 OH226209 3.825 0.100 9.491 -0.0556 0.1894 0.3178 + 1397TIP3 H126210 3.788 0.080 9.577 -1.2489 -1.4250 -0.5002 + 1397TIP3 H226211 3.756 0.150 9.447 -0.6465 -1.3623 -0.6196 + 1398TIP3 OH226212 3.255 4.193 2.550 0.1451 0.0008 -0.0663 + 1398TIP3 H126213 3.187 4.130 2.574 -0.8617 0.7017 -0.9519 + 1398TIP3 H226214 3.314 4.144 2.493 0.1036 -0.4750 0.2887 + 1399TIP3 OH226215 5.974 0.309 9.738 0.2844 0.1145 -0.1410 + 1399TIP3 H126216 6.001 0.336 9.651 -0.3547 -0.4537 -0.5262 + 1399TIP3 H226217 5.967 0.213 9.733 -0.8624 0.1605 0.1945 + 1400TIP3 OH226218 4.159 3.446 2.045 -0.0652 0.2766 0.2487 + 1400TIP3 H126219 4.109 3.373 2.083 -0.8864 0.4767 -0.4311 + 1400TIP3 H226220 4.100 3.521 2.052 1.3587 1.2926 2.4228 + 1401TIP3 OH226221 6.431 2.457 7.039 -0.0774 -0.0799 0.6310 + 1401TIP3 H126222 6.455 2.375 6.996 -2.0193 0.0246 -0.7528 + 1401TIP3 H226223 6.383 2.506 6.972 -0.2027 1.5802 1.8813 + 1402TIP3 OH226224 2.212 2.740 6.842 0.2004 0.1257 -0.7944 + 1402TIP3 H126225 2.229 2.801 6.915 1.8226 0.6336 -1.5457 + 1402TIP3 H226226 2.143 2.683 6.875 1.3629 -0.1257 1.4410 + 1403TIP3 OH226227 1.167 4.429 1.179 -0.0292 0.0647 0.2359 + 1403TIP3 H126228 1.217 4.419 1.260 0.8461 -1.3820 -0.4341 + 1403TIP3 H226229 1.161 4.340 1.144 0.0040 0.7080 -1.5011 + 1404TIP3 OH226230 0.859 4.357 2.037 -0.0094 0.0897 -0.2009 + 1404TIP3 H126231 0.877 4.387 2.126 -1.1946 -0.8486 0.3934 + 1404TIP3 H226232 0.944 4.359 1.993 1.0824 -1.6525 1.6638 + 1405TIP3 OH226233 0.258 4.530 0.687 -0.5701 0.2545 -0.0268 + 1405TIP3 H126234 0.343 4.569 0.667 -0.9586 1.3429 0.4025 + 1405TIP3 H226235 0.272 4.436 0.675 0.8894 0.3409 0.6966 + 1406TIP3 OH226236 4.288 3.738 7.486 -0.3844 -1.0226 0.8085 + 1406TIP3 H126237 4.216 3.680 7.459 -0.4435 -0.5533 -0.0804 + 1406TIP3 H226238 4.365 3.682 7.489 -0.1268 -0.8896 -1.5539 + 1407TIP3 OH226239 6.637 3.459 8.969 0.5264 0.5155 0.1343 + 1407TIP3 H126240 6.638 3.553 8.953 -0.6856 0.5459 0.1266 + 1407TIP3 H226241 6.699 3.423 8.906 0.1368 1.2083 -0.6662 + 1408TIP3 OH226242 2.299 6.114 8.880 0.7009 -0.0043 0.6703 + 1408TIP3 H126243 2.289 6.100 8.974 -1.6148 2.6681 0.9499 + 1408TIP3 H226244 2.222 6.074 8.841 0.7282 0.4705 0.1158 + 1409TIP3 OH226245 1.243 4.554 7.390 -0.2360 -0.3389 0.2424 + 1409TIP3 H126246 1.285 4.601 7.318 0.1244 -1.6985 -0.4599 + 1409TIP3 H226247 1.311 4.497 7.425 0.3759 1.9934 3.3343 + 1410TIP3 OH226248 2.979 6.841 0.146 -0.9474 0.6812 0.1335 + 1410TIP3 H126249 2.916 6.865 0.214 -1.7177 1.3822 -0.8077 + 1410TIP3 H226250 2.941 6.764 0.104 -1.1598 1.0741 -0.4026 + 1411TIP3 OH226251 6.918 4.406 0.482 0.1057 0.6613 0.0262 + 1411TIP3 H126252 6.963 4.368 0.407 3.3094 -0.3510 2.2761 + 1411TIP3 H226253 6.943 4.498 0.481 1.7976 0.2444 0.8748 + 1412TIP3 OH226254 5.633 4.779 0.325 0.1640 0.0227 0.4212 + 1412TIP3 H126255 5.569 4.753 0.391 -0.2752 0.2226 0.0802 + 1412TIP3 H226256 5.618 4.718 0.252 -0.0102 0.4211 0.1215 + 1413TIP3 OH226257 3.823 6.567 0.743 -0.1821 -0.0659 -0.5319 + 1413TIP3 H126258 3.747 6.540 0.796 -1.9464 -1.6737 -3.6273 + 1413TIP3 H226259 3.786 6.627 0.678 1.7410 1.1213 -0.6011 + 1414TIP3 OH226260 0.686 3.546 2.017 0.2491 -0.1386 -0.4099 + 1414TIP3 H126261 0.742 3.476 2.051 -0.4716 -0.2842 0.5283 + 1414TIP3 H226262 0.695 3.540 1.922 1.4710 -0.4411 -0.2937 + 1415TIP3 OH226263 3.655 4.414 9.024 -0.4225 0.5554 0.0504 + 1415TIP3 H126264 3.575 4.462 9.006 -0.7254 0.1113 0.1853 + 1415TIP3 H226265 3.632 4.322 9.011 -0.5963 0.2106 2.3584 + 1416TIP3 OH226266 1.866 5.698 8.350 0.2677 -0.0489 -0.2322 + 1416TIP3 H126267 1.909 5.777 8.382 2.1679 -1.4384 0.8853 + 1416TIP3 H226268 1.801 5.729 8.287 -1.0726 2.5710 2.2375 + 1417TIP3 OH226269 7.547 6.986 2.721 0.3899 0.2676 0.3659 + 1417TIP3 H126270 7.456 6.997 2.746 -0.2297 0.2620 -1.7155 + 1417TIP3 H226271 7.575 6.906 2.765 -1.4959 -1.3200 -1.1782 + 1418TIP3 OH226272 7.141 3.222 0.677 -1.0765 -0.0922 -0.2221 + 1418TIP3 H126273 7.129 3.244 0.769 1.0023 -0.9609 0.3130 + 1418TIP3 H226274 7.227 3.259 0.655 -1.0720 -0.8058 -1.5078 + 1419TIP3 OH226275 6.129 0.430 0.443 -0.4591 0.1555 -0.1750 + 1419TIP3 H126276 6.036 0.413 0.433 -0.1043 -0.7824 -2.5637 + 1419TIP3 H226277 6.142 0.519 0.409 -0.4079 0.0666 -0.3900 + 1420TIP3 OH226278 3.942 3.572 0.866 0.0799 0.8919 -0.2057 + 1420TIP3 H126279 3.969 3.649 0.915 0.2190 1.3498 -0.9888 + 1420TIP3 H226280 4.008 3.561 0.798 1.3360 -1.2690 1.2333 + 1421TIP3 OH226281 3.420 0.775 0.020 -0.2479 -0.4611 -0.4158 + 1421TIP3 H126282 3.413 0.850 -0.040 0.5959 -1.0541 -1.2884 + 1421TIP3 H226283 3.347 0.718 -0.006 0.4991 -1.0183 -1.3364 + 1422TIP3 OH226284 2.134 2.035 8.255 -0.5143 0.3036 -0.2131 + 1422TIP3 H126285 2.063 1.989 8.211 -0.2293 0.3917 -0.7657 + 1422TIP3 H226286 2.142 1.990 8.339 0.0102 -0.9022 -0.8816 + 1423TIP3 OH226287 5.139 5.371 8.569 0.0071 0.1493 0.0080 + 1423TIP3 H126288 5.152 5.385 8.663 0.8005 -0.3088 -0.0189 + 1423TIP3 H226289 5.082 5.295 8.564 -2.6226 2.0073 0.1320 + 1424TIP3 OH226290 4.347 5.946 1.552 -0.1451 -0.0714 0.4624 + 1424TIP3 H126291 4.338 5.961 1.646 0.2114 -0.3244 0.5446 + 1424TIP3 H226292 4.295 6.014 1.511 1.8457 1.7700 0.7893 + 1425TIP3 OH226293 2.741 6.682 1.220 0.3315 0.3203 -0.1330 + 1425TIP3 H126294 2.655 6.719 1.243 -0.6621 -1.6653 -0.4108 + 1425TIP3 H226295 2.803 6.729 1.275 -1.3622 -0.6444 2.8149 + 1426TIP3 OH226296 0.777 3.657 9.319 -0.6200 0.6413 -0.3348 + 1426TIP3 H126297 0.743 3.739 9.285 1.3147 1.8108 0.3938 + 1426TIP3 H226298 0.793 3.603 9.241 1.1065 2.2038 -1.1337 + 1427TIP3 OH226299 2.134 5.909 0.727 0.9517 -0.2028 -0.0874 + 1427TIP3 H126300 2.139 5.971 0.800 0.6365 -0.2261 -0.0453 + 1427TIP3 H226301 2.082 5.836 0.760 0.9363 -0.2823 -0.2851 + 1428TIP3 OH226302 3.906 5.528 0.180 -0.2866 0.3341 0.3477 + 1428TIP3 H126303 3.823 5.504 0.220 -0.2908 0.0393 0.1688 + 1428TIP3 H226304 3.882 5.579 0.103 -0.3276 -0.2458 -0.0333 + 1429TIP3 OH226305 4.178 3.020 2.872 -0.8271 0.2900 0.0399 + 1429TIP3 H126306 4.161 2.928 2.851 1.6622 0.1315 -1.7216 + 1429TIP3 H226307 4.244 3.017 2.941 -0.7409 0.7710 -0.0225 + 1430TIP3 OH226308 4.518 4.729 8.559 -0.3690 -0.2087 -0.2364 + 1430TIP3 H126309 4.595 4.672 8.561 2.4691 3.2467 -0.0057 + 1430TIP3 H226310 4.512 4.766 8.647 -2.9888 -1.0598 0.0320 + 1431TIP3 OH226311 7.468 7.388 6.949 0.2271 0.0753 -0.3428 + 1431TIP3 H126312 7.437 7.459 7.006 1.9022 0.2778 0.3743 + 1431TIP3 H226313 7.404 7.318 6.962 -1.7775 1.5727 -1.4802 + 1432TIP3 OH226314 6.248 3.332 2.096 -0.6139 -0.6453 -0.3462 + 1432TIP3 H126315 6.334 3.357 2.063 -1.0296 0.8030 -0.3932 + 1432TIP3 H226316 6.262 3.316 2.189 -0.3585 0.0020 -0.2653 + 1433TIP3 OH226317 0.564 3.803 1.251 -0.1879 -0.2656 0.0046 + 1433TIP3 H126318 0.504 3.869 1.215 -0.1866 -0.9101 -1.2314 + 1433TIP3 H226319 0.506 3.734 1.283 -0.1239 -1.1490 -1.7079 + 1434TIP3 OH226320 1.161 3.445 0.495 0.3983 0.1565 0.0151 + 1434TIP3 H126321 1.203 3.504 0.433 -0.4322 -1.0870 -1.8178 + 1434TIP3 H226322 1.089 3.495 0.532 -0.3327 0.3152 -1.5528 + 1435TIP3 OH226323 4.558 2.843 1.326 -0.0388 0.4195 -0.3338 + 1435TIP3 H126324 4.511 2.847 1.243 0.2164 -0.1666 -0.5072 + 1435TIP3 H226325 4.509 2.902 1.384 -0.2598 0.7719 -0.8739 + 1436TIP3 OH226326 1.409 4.733 1.385 -0.1472 -0.5315 -0.1207 + 1436TIP3 H126327 1.391 4.675 1.458 -1.3620 -2.6169 -1.9535 + 1436TIP3 H226328 1.330 4.730 1.332 0.4923 1.3149 -1.2819 + 1437TIP3 OH226329 0.553 1.733 3.259 0.3195 0.0349 -0.0886 + 1437TIP3 H126330 0.577 1.641 3.246 0.3125 0.0960 -0.5318 + 1437TIP3 H226331 0.458 1.735 3.246 0.2269 0.0014 0.5205 + 1438TIP3 OH226332 2.969 3.316 0.905 -0.0653 0.0653 0.0459 + 1438TIP3 H126333 2.983 3.403 0.943 0.6577 0.3218 -0.7628 + 1438TIP3 H226334 3.021 3.257 0.960 -1.3352 -0.0189 1.1887 + 1439TIP3 OH226335 4.808 5.059 0.184 -0.1790 -0.5610 -0.0347 + 1439TIP3 H126336 4.846 5.076 0.270 0.2708 -1.5293 -0.0279 + 1439TIP3 H226337 4.805 5.145 0.142 -0.6358 -0.0410 1.0340 + 1440TIP3 OH226338 3.776 5.137 0.208 0.2744 -0.6694 -0.3714 + 1440TIP3 H126339 3.857 5.173 0.243 -0.0280 0.5070 -0.8323 + 1440TIP3 H226340 3.750 5.069 0.270 1.3823 -0.7593 -0.0002 + 1441TIP3 OH226341 1.887 2.701 2.562 0.2434 0.8570 -0.1770 + 1441TIP3 H126342 1.973 2.696 2.521 -0.1256 -1.7338 -0.7751 + 1441TIP3 H226343 1.835 2.633 2.520 -0.5197 -1.2479 3.6783 + 1442TIP3 OH226344 6.479 1.541 7.830 -0.1334 -0.1848 -0.6207 + 1442TIP3 H126345 6.437 1.624 7.807 -0.4383 0.1962 1.1805 + 1442TIP3 H226346 6.418 1.474 7.798 -0.2682 0.2820 -1.3743 + 1443TIP3 OH226347 4.322 1.335 8.446 0.1093 0.2933 0.0590 + 1443TIP3 H126348 4.291 1.417 8.407 1.2841 -0.3009 -2.2622 + 1443TIP3 H226349 4.409 1.322 8.409 -0.0239 -1.9929 0.4142 + 1444TIP3 OH226350 4.937 5.751 9.954 -0.0434 0.0456 -0.4080 + 1444TIP3 H126351 4.909 5.799 10.032 -0.6078 -1.9377 0.6663 + 1444TIP3 H226352 4.937 5.817 9.884 -1.5400 1.4325 0.8277 + 1445TIP3 OH226353 3.181 4.883 2.157 0.0243 -0.2325 -0.0444 + 1445TIP3 H126354 3.224 4.879 2.243 -0.9086 0.8967 0.5022 + 1445TIP3 H226355 3.219 4.960 2.115 -0.6156 0.1049 -0.0175 + 1446TIP3 OH226356 2.242 6.431 8.963 0.2374 -0.5424 -0.2123 + 1446TIP3 H126357 2.327 6.464 8.933 0.9627 -2.0724 0.0549 + 1446TIP3 H226358 2.236 6.344 8.924 -0.5947 -0.9859 0.8721 + 1447TIP3 OH226359 4.492 2.104 9.761 0.0119 -0.1808 -0.6294 + 1447TIP3 H126360 4.478 2.010 9.747 2.5238 -0.6839 -0.1353 + 1447TIP3 H226361 4.584 2.112 9.783 -0.7068 2.0758 2.2436 + 1448TIP3 OH226362 6.729 3.664 7.325 -0.3553 0.0391 -0.0343 + 1448TIP3 H126363 6.820 3.635 7.319 -0.0840 0.6031 1.1244 + 1448TIP3 H226364 6.716 3.718 7.248 0.4962 0.4875 0.1295 + 1449TIP3 OH226365 5.878 0.950 1.584 0.5566 -0.2528 -0.0930 + 1449TIP3 H126366 5.795 0.997 1.593 -0.2348 -1.5873 -0.1534 + 1449TIP3 H226367 5.933 0.985 1.654 -0.8471 -0.9071 1.4354 + 1450TIP3 OH226368 5.892 1.558 7.757 -0.3119 0.2779 -0.0515 + 1450TIP3 H126369 5.835 1.509 7.699 -0.9865 0.1981 0.6595 + 1450TIP3 H226370 5.834 1.591 7.826 1.0114 -3.6608 3.3823 + 1451TIP3 OH226371 1.131 7.551 0.808 -0.1376 0.1643 0.1753 + 1451TIP3 H126372 1.100 7.580 0.723 1.4522 0.6877 -0.2527 + 1451TIP3 H226373 1.149 7.457 0.796 1.3836 0.5182 -0.4898 + 1452TIP3 OH226374 0.510 2.470 8.128 -0.1663 0.5025 -0.3557 + 1452TIP3 H126375 0.563 2.391 8.113 -0.6960 -0.5928 2.6489 + 1452TIP3 H226376 0.420 2.438 8.129 -0.3931 1.1242 0.8283 + 1453TIP3 OH226377 6.943 4.093 8.997 0.5652 -0.1889 -0.1232 + 1453TIP3 H126378 6.872 4.117 8.938 0.5860 -1.8175 -0.9021 + 1453TIP3 H226379 7.002 4.169 8.997 -0.7436 0.8462 -0.1244 + 1454TIP3 OH226380 6.144 6.203 7.789 0.1029 -0.1069 -0.3958 + 1454TIP3 H126381 6.204 6.174 7.720 0.2437 0.1583 -0.3881 + 1454TIP3 H226382 6.079 6.256 7.742 1.5791 2.1802 -0.0489 + 1455TIP3 OH226383 0.292 0.537 3.010 0.2414 0.0014 0.2016 + 1455TIP3 H126384 0.341 0.488 3.075 1.5240 -0.0574 -0.7683 + 1455TIP3 H226385 0.283 0.625 3.046 1.6799 0.2058 0.1169 + 1456TIP3 OH226386 4.008 5.307 1.904 0.4504 0.2578 -0.6339 + 1456TIP3 H126387 4.077 5.263 1.953 -0.4278 -0.9081 -0.3958 + 1456TIP3 H226388 4.039 5.397 1.895 2.9517 -0.6362 -2.2749 + 1457TIP3 OH226389 6.337 5.438 9.587 0.0635 -0.6389 0.3555 + 1457TIP3 H126390 6.328 5.523 9.542 0.9252 -0.1621 1.0595 + 1457TIP3 H226391 6.248 5.418 9.617 0.2527 1.2974 2.4524 + 1458TIP3 OH226392 1.490 6.225 7.246 -0.1975 -0.0659 -0.6467 + 1458TIP3 H126393 1.512 6.149 7.193 -1.3946 -1.2713 0.5270 + 1458TIP3 H226394 1.426 6.193 7.309 -1.6182 2.1617 -0.8412 + 1459TIP3 OH226395 0.930 2.912 2.030 -0.7163 0.1214 -0.2046 + 1459TIP3 H126396 0.915 2.933 2.122 -0.9475 -1.6966 0.2055 + 1459TIP3 H226397 1.008 2.856 2.030 -0.2072 0.7972 -1.2168 + 1460TIP3 OH226398 4.857 7.212 8.524 0.0595 0.8787 -0.5890 + 1460TIP3 H126399 4.774 7.166 8.534 1.2147 -1.1786 -0.1078 + 1460TIP3 H226400 4.832 7.300 8.495 -2.3761 0.9486 1.4374 + 1461TIP3 OH226401 5.697 3.350 2.561 1.0887 0.1797 0.3236 + 1461TIP3 H126402 5.772 3.409 2.567 0.4850 0.8533 2.0209 + 1461TIP3 H226403 5.624 3.406 2.534 0.8598 -0.1135 0.3301 + 1462TIP3 OH226404 1.572 0.052 9.769 0.5014 0.1359 1.0228 + 1462TIP3 H126405 1.564 0.015 9.681 -1.3896 -0.4478 1.3940 + 1462TIP3 H226406 1.637 -0.004 9.812 1.6165 0.5656 -0.0319 + 1463TIP3 OH226407 0.766 3.950 7.571 -0.0806 -0.3715 0.4572 + 1463TIP3 H126408 0.778 3.929 7.478 2.5013 2.3429 0.0194 + 1463TIP3 H226409 0.699 4.018 7.573 0.9933 0.7241 0.3386 + 1464TIP3 OH226410 3.188 4.430 0.454 0.2386 -0.3108 0.3028 + 1464TIP3 H126411 3.138 4.510 0.437 0.0857 -0.2058 1.1789 + 1464TIP3 H226412 3.164 4.405 0.543 0.1701 -1.4224 -0.0077 + 1465TIP3 OH226413 0.235 5.409 0.538 -0.6968 -0.1782 -0.6898 + 1465TIP3 H126414 0.253 5.320 0.506 -1.2388 -0.1237 -1.1764 + 1465TIP3 H226415 0.186 5.450 0.466 -0.6447 0.4399 -0.3737 + 1466TIP3 OH226416 4.587 4.206 2.119 0.6906 -0.1558 0.2247 + 1466TIP3 H126417 4.646 4.267 2.074 -0.5483 -0.9271 -2.6210 + 1466TIP3 H226418 4.576 4.133 2.058 -1.6828 -0.9511 1.4823 + 1467TIP3 OH226419 5.198 4.904 8.404 0.7280 -0.5914 0.8783 + 1467TIP3 H126420 5.192 4.921 8.498 0.5439 0.2036 0.7225 + 1467TIP3 H226421 5.110 4.876 8.379 0.4957 0.2585 0.7350 + 1468TIP3 OH226422 3.946 3.256 7.838 -0.0430 0.6995 0.0367 + 1468TIP3 H126423 4.021 3.265 7.778 -0.1220 -0.8521 -0.3329 + 1468TIP3 H226424 3.874 3.226 7.782 -0.0477 -1.0300 0.9200 + 1469TIP3 OH226425 1.109 6.549 9.302 0.0172 0.5623 -0.4243 + 1469TIP3 H126426 1.200 6.544 9.273 0.0384 2.3686 -0.8284 + 1469TIP3 H226427 1.114 6.572 9.395 -0.0493 -0.5993 -0.1197 + 1470TIP3 OH226428 6.635 7.237 1.648 0.5662 -0.1341 0.1387 + 1470TIP3 H126429 6.722 7.275 1.656 0.2406 0.3924 1.5905 + 1470TIP3 H226430 6.580 7.293 1.703 -0.2741 -1.6639 0.9052 + 1471TIP3 OH226431 0.481 6.908 9.044 -0.3021 -0.5213 0.4475 + 1471TIP3 H126432 0.475 6.868 9.130 -0.9549 0.8081 1.0510 + 1471TIP3 H226433 0.516 6.839 8.987 -1.5201 -1.9622 1.3943 + 1472TIP3 OH226434 7.421 2.181 7.892 0.4205 -0.1552 -0.2429 + 1472TIP3 H126435 7.355 2.157 7.826 -0.7906 -0.7004 1.1179 + 1472TIP3 H226436 7.381 2.253 7.940 0.6023 -0.7981 0.8996 + 1473TIP3 OH226437 4.958 0.603 0.390 -0.1846 0.2802 -0.1144 + 1473TIP3 H126438 5.033 0.621 0.333 1.7025 1.1036 2.4386 + 1473TIP3 H226439 4.911 0.687 0.395 -0.7091 0.0431 -0.8919 + 1474TIP3 OH226440 3.654 1.265 1.826 -0.0397 -0.2134 -0.1787 + 1474TIP3 H126441 3.580 1.272 1.765 0.1417 0.8521 -0.2925 + 1474TIP3 H226442 3.729 1.246 1.771 0.8881 4.5347 -0.9067 + 1475TIP3 OH226443 0.300 4.270 2.590 0.0130 0.5178 0.5402 + 1475TIP3 H126444 0.345 4.327 2.652 -1.2453 0.0334 1.9527 + 1475TIP3 H226445 0.253 4.207 2.644 -1.0403 -0.0030 -0.9034 + 1476TIP3 OH226446 2.434 2.211 1.851 0.3729 -0.2702 0.2143 + 1476TIP3 H126447 2.428 2.116 1.843 -0.4034 -0.3039 1.0113 + 1476TIP3 H226448 2.498 2.226 1.920 0.9249 -0.1868 -0.3029 + 1477TIP3 OH226449 2.418 1.736 7.241 -0.1861 -0.5266 0.5681 + 1477TIP3 H126450 2.400 1.817 7.193 -0.5781 -0.5651 0.6469 + 1477TIP3 H226451 2.349 1.675 7.214 -0.9756 -0.2578 1.8713 + 1478TIP3 OH226452 1.059 3.526 9.190 0.0313 -0.3334 0.0427 + 1478TIP3 H126453 1.074 3.608 9.144 0.9314 -1.5218 -1.9146 + 1478TIP3 H226454 0.972 3.498 9.162 0.0339 -0.4075 0.1075 + 1479TIP3 OH226455 3.620 2.078 8.839 0.4738 -0.1098 -0.1628 + 1479TIP3 H126456 3.551 2.127 8.794 1.0685 -0.7900 -1.8769 + 1479TIP3 H226457 3.573 2.022 8.901 -0.2565 2.1136 1.4191 + 1480TIP3 OH226458 1.967 4.559 7.858 -0.3034 0.0351 -0.3212 + 1480TIP3 H126459 1.874 4.578 7.845 -0.2967 -0.2398 -0.7850 + 1480TIP3 H226460 1.985 4.591 7.947 -0.7453 0.4431 -0.3699 + 1481TIP3 OH226461 1.455 3.462 8.382 -0.0275 0.2466 0.5508 + 1481TIP3 H126462 1.414 3.472 8.297 0.7638 0.8549 0.2268 + 1481TIP3 H226463 1.442 3.547 8.426 2.0614 0.9849 -0.1157 + 1482TIP3 OH226464 0.833 7.243 2.244 -0.4775 -0.3820 -0.0492 + 1482TIP3 H126465 0.852 7.195 2.164 -3.6461 -0.2006 -1.0490 + 1482TIP3 H226466 0.749 7.286 2.227 -1.6867 -0.9394 3.5981 + 1483TIP3 OH226467 3.998 6.579 3.106 0.3973 -0.1354 -0.4089 + 1483TIP3 H126468 3.977 6.602 3.016 -0.9872 1.9367 0.3629 + 1483TIP3 H226469 3.944 6.502 3.124 -1.3348 0.9513 -0.6393 + 1484TIP3 OH226470 3.971 6.264 0.614 0.0433 0.0978 -0.1016 + 1484TIP3 H126471 4.003 6.207 0.544 -1.4419 -0.8201 -0.0813 + 1484TIP3 H226472 3.986 6.353 0.581 0.9873 -0.3037 -0.8055 + 1485TIP3 OH226473 2.149 2.263 7.476 -0.3124 -0.4121 0.0291 + 1485TIP3 H126474 2.166 2.243 7.385 0.6093 0.9864 -0.1486 + 1485TIP3 H226475 2.236 2.268 7.516 -0.5003 1.6734 0.3266 + 1486TIP3 OH226476 1.610 4.584 0.586 0.3191 -0.4972 0.5809 + 1486TIP3 H126477 1.630 4.536 0.666 1.9679 -1.0481 -0.1308 + 1486TIP3 H226478 1.691 4.582 0.536 -0.5862 0.1385 -0.9621 + 1487TIP3 OH226479 4.203 1.531 1.071 0.2332 0.4839 1.1635 + 1487TIP3 H126480 4.115 1.498 1.092 0.9804 -2.2063 0.4392 + 1487TIP3 H226481 4.253 1.520 1.151 -0.3351 3.3433 2.0264 + 1488TIP3 OH226482 2.657 5.079 9.028 0.4424 -0.0833 0.3618 + 1488TIP3 H126483 2.636 5.070 8.935 -0.2363 -0.6699 0.5651 + 1488TIP3 H226484 2.602 5.151 9.058 -2.0292 -2.1089 1.0685 + 1489TIP3 OH226485 4.157 2.673 8.274 0.0436 0.2606 -0.0283 + 1489TIP3 H126486 4.152 2.715 8.188 -1.2778 0.5888 0.1790 + 1489TIP3 H226487 4.088 2.716 8.325 -0.6280 -1.4196 0.5221 + 1490TIP3 OH226488 4.382 6.142 0.985 -0.2586 -0.5091 0.2433 + 1490TIP3 H126489 4.315 6.119 0.920 -0.5844 -0.5764 0.5981 + 1490TIP3 H226490 4.465 6.138 0.937 -0.4806 -0.7310 -0.1251 + 1491TIP3 OH226491 4.367 4.578 7.559 0.0194 0.0776 -0.2364 + 1491TIP3 H126492 4.356 4.664 7.518 1.8506 0.7462 0.5831 + 1491TIP3 H226493 4.402 4.522 7.489 1.7788 0.8378 0.0028 + 1492TIP3 OH226494 4.540 5.271 2.485 -0.6558 -0.5372 0.6335 + 1492TIP3 H126495 4.506 5.233 2.566 -0.1286 1.1428 1.7048 + 1492TIP3 H226496 4.624 5.226 2.471 0.0442 0.2701 1.9684 + 1493TIP3 OH226497 1.836 0.174 9.278 -0.3160 -0.4088 -0.1751 + 1493TIP3 H126498 1.799 0.225 9.350 0.8794 -0.6824 0.6573 + 1493TIP3 H226499 1.929 0.194 9.280 -0.0326 -1.6327 -0.6591 + 1494TIP3 OH226500 1.297 6.188 0.491 -0.1362 -0.3670 -0.3045 + 1494TIP3 H126501 1.332 6.276 0.474 0.8799 -0.9506 -1.3109 + 1494TIP3 H226502 1.352 6.154 0.561 -1.3302 0.2451 0.9775 + 1495TIP3 OH226503 3.497 3.746 9.593 0.4498 0.1518 0.3228 + 1495TIP3 H126504 3.452 3.806 9.534 0.9887 1.1457 0.9079 + 1495TIP3 H226505 3.432 3.723 9.659 0.0814 -0.3515 -0.2054 + 1496TIP3 OH226506 1.410 0.248 1.486 0.5956 -0.3668 -0.2407 + 1496TIP3 H126507 1.337 0.309 1.475 0.4008 -0.3149 1.1262 + 1496TIP3 H226508 1.400 0.215 1.575 2.0077 -0.6807 -0.1706 + 1497TIP3 OH226509 0.037 3.691 0.355 -0.5913 0.8531 -0.1041 + 1497TIP3 H126510 0.068 3.750 0.286 1.3010 -0.2534 -0.2858 + 1497TIP3 H226511 0.091 3.712 0.431 -1.9515 1.3474 0.7578 + 1498TIP3 OH226512 3.438 1.790 2.601 -0.5564 0.2544 -0.6966 + 1498TIP3 H126513 3.433 1.847 2.524 -1.4293 -0.0536 -0.8770 + 1498TIP3 H226514 3.443 1.702 2.565 4.0175 0.2031 -0.5571 + 1499TIP3 OH226515 2.537 6.938 8.727 -0.6604 -0.1420 0.0930 + 1499TIP3 H126516 2.552 6.854 8.684 0.6566 -1.7875 3.4026 + 1499TIP3 H226517 2.469 6.920 8.792 -1.7403 1.9122 -0.3754 + 1500TIP3 OH226518 2.143 2.635 0.737 0.2309 -0.0879 0.0776 + 1500TIP3 H126519 2.107 2.718 0.706 -0.4998 -0.3513 0.1969 + 1500TIP3 H226520 2.076 2.600 0.796 0.3564 -0.9466 -0.2701 + 1501TIP3 OH226521 4.934 3.365 7.683 -0.6426 0.0762 0.6557 + 1501TIP3 H126522 4.949 3.418 7.761 -0.3991 0.5257 0.3126 + 1501TIP3 H226523 4.910 3.429 7.615 -0.3089 -0.2459 0.2262 + 1502TIP3 OH226524 1.563 2.774 8.376 -0.6177 0.4995 -0.5936 + 1502TIP3 H126525 1.653 2.769 8.410 -0.3720 1.5907 -1.0569 + 1502TIP3 H226526 1.555 2.698 8.318 -0.8182 -1.0139 1.3148 + 1503TIP3 OH226527 6.510 3.721 1.233 0.3160 0.2115 0.2917 + 1503TIP3 H126528 6.511 3.793 1.170 1.8975 0.6059 0.7392 + 1503TIP3 H226529 6.466 3.649 1.186 2.8740 -0.0508 -1.9195 + 1504TIP3 OH226530 5.614 1.225 6.462 -0.1471 -0.4927 0.0552 + 1504TIP3 H126531 5.535 1.190 6.419 0.1361 -1.9671 0.6793 + 1504TIP3 H226532 5.682 1.160 6.442 0.5811 0.0827 0.6442 + 1505TIP3 OH226533 5.468 6.982 2.079 0.7490 0.3831 -0.0438 + 1505TIP3 H126534 5.391 6.989 2.023 -1.0987 -1.5172 2.0532 + 1505TIP3 H226535 5.529 6.926 2.030 -0.8327 -1.2813 -0.1996 + 1506TIP3 OH226536 4.294 2.378 1.563 -0.2697 -0.1404 -0.1131 + 1506TIP3 H126537 4.213 2.395 1.611 -1.0008 0.4918 -1.5238 + 1506TIP3 H226538 4.354 2.342 1.629 -1.4158 0.1618 1.1308 + 1507TIP3 OH226539 6.537 0.818 8.602 0.1053 -0.5301 -0.2810 + 1507TIP3 H126540 6.482 0.740 8.598 0.5280 -0.8681 0.3915 + 1507TIP3 H226541 6.627 0.783 8.608 0.2057 -0.0128 1.5510 + 1508TIP3 OH226542 0.391 2.516 7.515 -0.3889 0.5822 -0.0418 + 1508TIP3 H126543 0.369 2.599 7.474 -0.0370 0.6022 -0.1931 + 1508TIP3 H226544 0.310 2.488 7.558 -0.4954 1.0175 0.0375 + 1509TIP3 OH226545 5.099 3.814 6.846 0.0274 0.0580 -0.4538 + 1509TIP3 H126546 5.013 3.833 6.808 -0.3561 -0.0588 0.3511 + 1509TIP3 H226547 5.153 3.790 6.771 -0.9348 -0.9421 -0.8435 + 1510TIP3 OH226548 1.628 1.310 2.659 -0.2783 0.1821 -0.0474 + 1510TIP3 H126549 1.622 1.255 2.737 -1.8208 -1.2008 -1.0971 + 1510TIP3 H226550 1.712 1.286 2.619 -0.1988 -0.2310 0.3651 + 1511TIP3 OH226551 6.980 7.116 7.560 0.6061 0.5019 0.0609 + 1511TIP3 H126552 7.009 7.086 7.647 0.7739 1.0153 0.1850 + 1511TIP3 H226553 6.923 7.046 7.529 0.3260 0.4322 0.7062 + 1512TIP3 OH226554 1.669 5.579 0.726 0.0297 -0.2823 -0.4966 + 1512TIP3 H126555 1.688 5.513 0.792 -0.7070 -0.5411 -0.5290 + 1512TIP3 H226556 1.637 5.654 0.776 -2.3026 -1.1125 -0.6188 + 1513TIP3 OH226557 7.330 2.360 7.086 -0.0199 -0.2850 -0.7851 + 1513TIP3 H126558 7.311 2.449 7.056 -0.5313 0.0043 0.3455 + 1513TIP3 H226559 7.350 2.312 7.006 -1.4466 0.4305 -1.6117 + 1514TIP3 OH226560 6.191 2.744 0.053 0.7854 -0.3516 -0.1940 + 1514TIP3 H126561 6.138 2.822 0.065 -0.0488 -0.8875 -0.2810 + 1514TIP3 H226562 6.277 2.767 0.087 0.6518 0.7156 -0.5545 + 1515TIP3 OH226563 6.764 4.314 9.215 -0.2844 0.7318 0.2816 + 1515TIP3 H126564 6.690 4.352 9.167 0.4150 -0.2841 -1.7440 + 1515TIP3 H226565 6.793 4.384 9.274 0.2127 3.0001 -2.4252 + 1516TIP3 OH226566 0.657 2.293 2.585 -0.5380 0.5291 -0.6662 + 1516TIP3 H126567 0.604 2.221 2.618 -0.5061 0.1821 -1.3549 + 1516TIP3 H226568 0.608 2.372 2.608 -0.0162 0.3635 1.1107 + 1517TIP3 OH226569 4.875 0.737 1.225 -0.3225 -0.2899 -0.0684 + 1517TIP3 H126570 4.785 0.729 1.256 0.0349 -0.4993 0.9404 + 1517TIP3 H226571 4.909 0.648 1.224 -0.4039 -0.3281 -1.3564 + 1518TIP3 OH226572 0.768 1.762 7.126 -0.5510 -0.2410 1.1481 + 1518TIP3 H126573 0.814 1.698 7.070 1.1119 1.2890 0.6577 + 1518TIP3 H226574 0.720 1.817 7.065 -0.9415 -0.2186 1.4712 + 1519TIP3 OH226575 2.387 1.865 1.380 -0.2688 -0.0005 0.6436 + 1519TIP3 H126576 2.429 1.779 1.377 0.1875 0.1772 1.5956 + 1519TIP3 H226577 2.307 1.854 1.328 -0.5904 -1.2114 1.3350 + 1520TIP3 OH226578 5.870 0.194 0.019 0.3140 -0.6045 -0.3260 + 1520TIP3 H126579 5.800 0.229 -0.035 -0.6864 -1.5302 0.3340 + 1520TIP3 H226580 5.950 0.223 -0.025 -0.4618 0.0981 -1.3402 + 1521TIP3 OH226581 1.791 1.718 8.962 0.1917 -0.1430 0.2497 + 1521TIP3 H126582 1.719 1.655 8.967 0.5797 -0.9736 -2.6913 + 1521TIP3 H226583 1.770 1.773 8.888 1.0713 1.7074 1.3010 + 1522TIP3 OH226584 1.257 2.622 6.952 0.3216 0.0374 0.8585 + 1522TIP3 H126585 1.254 2.709 6.992 1.0320 -0.0853 1.2014 + 1522TIP3 H226586 1.350 2.601 6.949 0.4310 0.6065 -2.1239 + 1523TIP3 OH226587 2.910 7.417 7.563 0.0347 -0.3180 -0.3947 + 1523TIP3 H126588 2.839 7.414 7.499 -0.8947 -2.4564 0.6332 + 1523TIP3 H226589 2.956 7.334 7.551 1.3344 0.3153 0.0946 + 1524TIP3 OH226590 4.599 3.088 7.323 -0.1222 0.0621 0.2997 + 1524TIP3 H126591 4.567 3.035 7.250 -1.0563 1.9871 -0.7765 + 1524TIP3 H226592 4.569 3.042 7.401 -0.3831 -1.2856 -0.5606 + 1525TIP3 OH226593 4.102 5.339 0.880 1.0218 -0.1709 -0.0823 + 1525TIP3 H126594 4.084 5.431 0.860 3.1121 0.1458 -0.7481 + 1525TIP3 H226595 4.118 5.338 0.974 1.3191 0.2087 -0.1275 + 1526TIP3 OH226596 2.966 4.097 9.879 0.5189 0.2372 0.9269 + 1526TIP3 H126597 2.880 4.120 9.915 0.4585 0.8723 0.3985 + 1526TIP3 H226598 3.010 4.181 9.869 0.4378 0.1136 -0.7215 + 1527TIP3 OH226599 3.766 6.348 7.626 0.2871 -0.4858 -0.4504 + 1527TIP3 H126600 3.681 6.353 7.669 0.4187 0.5548 -0.2924 + 1527TIP3 H226601 3.745 6.324 7.535 -0.0648 -1.5626 -0.1018 + 1528TIP3 OH226602 6.571 3.446 8.691 -0.5476 0.0544 -0.0424 + 1528TIP3 H126603 6.551 3.452 8.597 -1.5755 0.6964 0.1950 + 1528TIP3 H226604 6.612 3.530 8.712 0.1134 -0.2758 -0.0124 + 1529TIP3 OH226605 6.540 5.119 1.738 0.4031 -0.5037 0.4280 + 1529TIP3 H126606 6.575 5.139 1.651 -1.7775 0.4589 -0.3149 + 1529TIP3 H226607 6.551 5.024 1.747 -1.4044 -1.0547 -1.9678 + 1530TIP3 OH226608 3.947 2.945 0.533 -0.0274 -0.1806 -0.0969 + 1530TIP3 H126609 3.918 2.902 0.452 -1.0245 -0.1886 0.2462 + 1530TIP3 H226610 3.902 2.898 0.603 -0.0576 0.5388 0.3819 + 1531TIP3 OH226611 3.883 6.709 9.322 0.1687 0.0682 0.4642 + 1531TIP3 H126612 3.852 6.712 9.413 1.4906 -1.6480 1.0320 + 1531TIP3 H226613 3.804 6.717 9.269 -0.4819 3.0218 1.6661 + 1532TIP3 OH226614 1.433 4.243 8.310 -0.1467 -0.3157 -0.5454 + 1532TIP3 H126615 1.472 4.327 8.333 -2.5525 0.7601 -0.1400 + 1532TIP3 H226616 1.490 4.208 8.241 0.5130 1.9858 -1.2343 + 1533TIP3 OH226617 6.128 1.466 9.820 0.2983 0.0116 0.6173 + 1533TIP3 H126618 6.114 1.372 9.831 0.2340 -0.0612 -0.0170 + 1533TIP3 H226619 6.040 1.502 9.808 0.4300 -0.1491 -1.2097 + 1534TIP3 OH226620 4.760 1.098 2.424 -0.4550 0.1775 0.5725 + 1534TIP3 H126621 4.690 1.035 2.441 1.0711 -1.4010 1.3825 + 1534TIP3 H226622 4.837 1.044 2.405 0.2112 1.8453 -1.9696 + 1535TIP3 OH226623 6.912 4.906 2.038 0.2242 -0.4270 0.3782 + 1535TIP3 H126624 6.872 4.832 1.992 -1.8083 0.4895 0.5305 + 1535TIP3 H226625 6.839 4.948 2.084 1.3990 1.3334 0.7647 + 1536TIP3 OH226626 4.958 1.516 1.561 -0.0252 -0.5601 0.7094 + 1536TIP3 H126627 5.031 1.478 1.512 0.0564 -0.3343 0.6524 + 1536TIP3 H226628 4.989 1.519 1.652 1.0147 1.7850 0.3511 + 1537TIP3 OH226629 2.627 7.024 2.829 0.1153 0.2739 0.7352 + 1537TIP3 H126630 2.554 6.970 2.798 1.1164 0.2855 -1.9247 + 1537TIP3 H226631 2.625 7.101 2.772 1.1890 1.0838 1.7477 + 1538TIP3 OH226632 5.182 2.784 1.131 0.5088 -0.4630 0.1066 + 1538TIP3 H126633 5.136 2.711 1.173 -2.1427 0.4575 -1.0231 + 1538TIP3 H226634 5.240 2.742 1.068 -1.0792 -1.6541 -0.6372 + 1539TIP3 OH226635 2.192 5.821 9.514 -0.0093 0.3155 -0.1375 + 1539TIP3 H126636 2.244 5.742 9.534 0.5959 1.1044 1.6974 + 1539TIP3 H226637 2.118 5.789 9.464 0.7932 -1.2711 -0.3822 + 1540TIP3 OH226638 6.946 3.545 7.846 0.2657 -0.2385 -0.3310 + 1540TIP3 H126639 6.999 3.594 7.784 0.4431 1.1733 0.8884 + 1540TIP3 H226640 7.009 3.503 7.905 0.0676 0.1904 0.1923 + 1541TIP3 OH226641 4.311 6.029 2.321 -0.2018 0.5756 -0.1060 + 1541TIP3 H126642 4.365 6.003 2.395 -2.5208 -1.1190 1.1414 + 1541TIP3 H226643 4.289 5.947 2.277 -1.2188 1.2577 -0.9195 + 1542TIP3 OH226644 2.328 2.507 7.724 -0.3554 -0.3809 0.3099 + 1542TIP3 H126645 2.278 2.476 7.799 -0.0630 -0.1595 0.6009 + 1542TIP3 H226646 2.328 2.434 7.662 -0.1166 -0.7662 0.7627 + 1543TIP3 OH226647 2.785 6.260 8.034 0.1382 -0.2462 0.0371 + 1543TIP3 H126648 2.815 6.305 7.955 -0.6173 0.7198 0.2811 + 1543TIP3 H226649 2.745 6.179 8.001 -1.0067 0.5779 -0.6916 + 1544TIP3 OH226650 6.715 1.344 2.778 -0.0129 0.4256 -0.5052 + 1544TIP3 H126651 6.775 1.298 2.837 0.1016 0.0749 -0.8899 + 1544TIP3 H226652 6.638 1.362 2.832 -0.5967 -1.3708 -0.6655 + 1545TIP3 OH226653 3.964 0.803 2.571 -0.7204 -0.1867 -0.4054 + 1545TIP3 H126654 3.870 0.792 2.588 -0.7151 -0.6948 -0.6667 + 1545TIP3 H226655 4.005 0.729 2.616 -0.1592 1.4223 1.9354 + 1546TIP3 OH226656 3.655 6.114 2.911 -0.3956 0.2100 -0.2956 + 1546TIP3 H126657 3.626 6.026 2.936 -2.2366 0.4171 -1.4948 + 1546TIP3 H226658 3.721 6.137 2.976 -0.2565 -1.8374 0.3631 + 1547TIP3 OH226659 0.321 4.045 0.336 0.1829 0.5693 -0.2234 + 1547TIP3 H126660 0.304 4.083 0.250 -0.7217 1.1666 0.2100 + 1547TIP3 H226661 0.283 3.957 0.331 -0.1276 0.7115 -0.3255 + 1548TIP3 OH226662 6.529 7.389 3.167 -0.6503 0.4515 0.2026 + 1548TIP3 H126663 6.583 7.437 3.230 -0.0240 0.7121 -0.5140 + 1548TIP3 H226664 6.442 7.386 3.207 -0.2767 0.6608 1.0465 + 1549TIP3 OH226665 6.494 1.383 6.613 0.2287 0.2190 0.4815 + 1549TIP3 H126666 6.517 1.476 6.625 -0.6408 0.2104 2.8487 + 1549TIP3 H226667 6.405 1.376 6.647 0.7505 -1.6923 1.6377 + 1550TIP3 OH226668 1.713 3.537 1.811 -0.0416 0.1937 -0.4861 + 1550TIP3 H126669 1.681 3.604 1.873 1.1353 -0.2589 0.6640 + 1550TIP3 H226670 1.635 3.487 1.788 -0.6984 1.0688 -0.2473 + 1551TIP3 OH226671 1.572 2.226 7.773 0.1722 0.1325 0.3369 + 1551TIP3 H126672 1.578 2.276 7.692 1.8388 -0.6363 -0.0423 + 1551TIP3 H226673 1.570 2.135 7.745 0.4321 -0.1298 1.1448 + 1552TIP3 OH226674 5.909 5.760 2.099 0.0357 -0.1675 -0.3352 + 1552TIP3 H126675 5.981 5.817 2.127 0.2609 -0.5956 -0.0285 + 1552TIP3 H226676 5.886 5.792 2.011 -1.2404 1.7342 0.6326 + 1553TIP3 OH226677 3.019 0.694 8.826 0.2171 0.6438 -0.0130 + 1553TIP3 H126678 3.090 0.753 8.800 -0.1679 0.3329 -1.9675 + 1553TIP3 H226679 3.044 0.610 8.789 -0.6894 0.2983 0.1384 + 1554TIP3 OH226680 2.748 5.867 8.627 0.1562 -0.3892 0.3802 + 1554TIP3 H126681 2.787 5.901 8.707 0.0344 1.2098 -0.2124 + 1554TIP3 H226682 2.822 5.852 8.568 0.0799 0.3659 0.0896 + 1555TIP3 OH226683 4.865 2.460 0.842 1.0184 -0.5427 0.8877 + 1555TIP3 H126684 4.806 2.524 0.802 -0.2104 -1.8418 0.5706 + 1555TIP3 H226685 4.812 2.417 0.909 0.0328 -4.7790 -2.2140 + 1556TIP3 OH226686 6.531 6.757 8.742 -0.1808 -0.6544 -0.1274 + 1556TIP3 H126687 6.516 6.718 8.828 -3.8265 2.4843 0.9287 + 1556TIP3 H226688 6.444 6.779 8.710 1.2741 1.5294 -3.0420 + 1557TIP3 OH226689 2.576 5.001 7.773 -0.8031 -0.0415 -0.4967 + 1557TIP3 H126690 2.590 5.040 7.859 0.8639 0.6499 -1.0490 + 1557TIP3 H226691 2.485 5.021 7.752 -2.1821 -2.6296 2.2531 + 1558TIP3 OH226692 4.625 3.380 7.290 -0.0435 -0.6367 0.6094 + 1558TIP3 H126693 4.620 3.285 7.300 -1.7892 -0.6217 0.1114 + 1558TIP3 H226694 4.716 3.397 7.266 0.4699 -2.1034 1.4133 + 1559TIP3 OH226695 4.748 6.377 2.936 0.0587 -0.4871 -0.4086 + 1559TIP3 H126696 4.747 6.321 2.858 -1.1693 -1.7954 0.5098 + 1559TIP3 H226697 4.656 6.397 2.952 0.3382 0.1607 0.4407 + 1560TIP3 OH226698 3.701 3.889 8.969 0.1315 0.0586 0.2182 + 1560TIP3 H126699 3.672 3.823 9.031 -0.7608 -0.1492 -0.4047 + 1560TIP3 H226700 3.772 3.846 8.920 0.8353 0.2224 1.0652 + 1561TIP3 OH226701 6.413 6.687 9.007 -0.1017 -0.3294 -0.0873 + 1561TIP3 H126702 6.466 6.763 9.031 1.7022 -2.0206 1.6513 + 1561TIP3 H226703 6.346 6.683 9.074 -2.5854 1.7497 -2.2311 + 1562TIP3 OH226704 6.146 2.594 8.898 -0.0559 -0.2760 0.5811 + 1562TIP3 H126705 6.073 2.577 8.958 0.6496 -0.5741 1.3879 + 1562TIP3 H226706 6.154 2.513 8.847 -2.4543 0.9324 -1.9853 + 1563TIP3 OH226707 1.648 4.340 7.617 -0.3173 -0.4389 -0.4472 + 1563TIP3 H126708 1.728 4.380 7.583 -1.3470 0.2345 -2.1864 + 1563TIP3 H226709 1.663 4.246 7.606 1.0067 -0.4547 1.1132 + 1564TIP3 OH226710 5.062 5.621 1.127 0.2589 -0.6783 -0.1967 + 1564TIP3 H126711 4.993 5.636 1.192 -0.1194 -1.9167 -0.2818 + 1564TIP3 H226712 5.039 5.680 1.055 -1.4102 -1.8924 -0.7124 + 1565TIP3 OH226713 0.405 5.721 7.593 0.0666 -0.1108 -0.5987 + 1565TIP3 H126714 0.488 5.750 7.629 0.1350 -1.8813 0.7409 + 1565TIP3 H226715 0.395 5.773 7.513 2.0919 0.6410 -0.4212 + 1566TIP3 OH226716 5.682 4.060 9.221 0.2259 0.0752 -0.1534 + 1566TIP3 H126717 5.630 4.044 9.142 -0.3269 1.0585 -0.0145 + 1566TIP3 H226718 5.745 4.127 9.195 0.6072 -0.2170 0.0134 + 1567TIP3 OH226719 2.448 4.976 2.336 -0.1458 -0.3043 0.0022 + 1567TIP3 H126720 2.366 5.024 2.338 0.2330 0.3507 0.0364 + 1567TIP3 H226721 2.485 4.994 2.249 0.9403 1.0937 0.7212 + 1568TIP3 OH226722 4.594 4.104 7.275 0.0156 0.2012 -0.2780 + 1568TIP3 H126723 4.546 4.030 7.238 1.8959 -1.3081 0.1287 + 1568TIP3 H226724 4.609 4.162 7.201 -0.6430 -0.2982 -0.8133 + 1569TIP3 OH226725 7.211 0.542 0.203 -0.9584 0.0863 0.2137 + 1569TIP3 H126726 7.247 0.588 0.279 -1.3880 -0.1462 0.5577 + 1569TIP3 H226727 7.169 0.612 0.151 1.4781 0.6880 -1.1241 + 1570TIP3 OH226728 2.547 5.681 7.610 -0.1166 0.2137 0.4420 + 1570TIP3 H126729 2.485 5.749 7.636 -0.8990 0.0590 -0.9398 + 1570TIP3 H226730 2.546 5.682 7.515 -0.0836 -1.6511 0.3839 + 1571TIP3 OH226731 5.451 7.122 8.255 0.3973 0.1262 -0.3162 + 1571TIP3 H126732 5.501 7.043 8.279 -0.2255 0.1116 1.0358 + 1571TIP3 H226733 5.494 7.193 8.302 -0.4460 0.2133 0.3460 + 1572TIP3 OH226734 6.722 5.745 8.967 -0.3553 -0.0360 0.2036 + 1572TIP3 H126735 6.759 5.821 9.011 0.0362 -0.7466 1.1532 + 1572TIP3 H226736 6.648 5.779 8.916 -0.2899 0.9448 0.7505 + 1573TIP3 OH226737 1.841 4.929 0.651 -0.1200 -0.9501 -0.0876 + 1573TIP3 H126738 1.861 5.022 0.661 -0.6179 -0.7862 -0.5484 + 1573TIP3 H226739 1.925 4.888 0.630 0.0518 -0.5628 -0.1661 + 1574TIP3 OH226740 5.386 5.183 7.904 0.3870 -0.1265 0.1554 + 1574TIP3 H126741 5.441 5.168 7.981 1.7989 0.6832 -0.6710 + 1574TIP3 H226742 5.338 5.263 7.924 1.6493 0.7688 -0.2583 + 1575TIP3 OH226743 3.557 7.088 1.325 0.2755 0.2332 0.3483 + 1575TIP3 H126744 3.464 7.093 1.302 0.3950 -2.0466 -0.9638 + 1575TIP3 H226745 3.559 7.091 1.420 -0.9724 1.9635 0.3665 + 1576TIP3 OH226746 0.066 4.113 8.582 0.5915 0.7232 0.2646 + 1576TIP3 H126747 0.134 4.045 8.581 0.1398 0.2686 -0.9395 + 1576TIP3 H226748 0.023 4.103 8.667 1.3853 0.3691 0.6290 + 1577TIP3 OH226749 1.597 7.066 7.718 -0.2851 0.5003 -0.3108 + 1577TIP3 H126750 1.609 7.025 7.632 1.4003 -0.1765 0.1989 + 1577TIP3 H226751 1.636 7.152 7.710 0.7239 0.0869 0.0162 + 1578TIP3 OH226752 3.124 2.738 0.743 0.1274 0.0438 0.2888 + 1578TIP3 H126753 3.175 2.804 0.697 0.4259 1.2092 2.1823 + 1578TIP3 H226754 3.171 2.656 0.728 -0.5335 0.0650 -2.5406 + 1579TIP3 OH226755 6.818 5.804 2.122 -0.0594 0.0076 0.6493 + 1579TIP3 H126756 6.826 5.822 2.215 2.1981 0.1818 0.4717 + 1579TIP3 H226757 6.802 5.710 2.117 -2.1198 0.2588 1.2139 + 1580TIP3 OH226758 0.282 0.894 1.493 0.0774 -0.3681 0.0776 + 1580TIP3 H126759 0.219 0.877 1.563 -1.3629 -1.5587 -1.4227 + 1580TIP3 H226760 0.357 0.840 1.514 0.7179 1.1340 1.9425 + 1581TIP3 OH226761 1.050 6.713 9.562 -0.0312 0.6583 -0.1019 + 1581TIP3 H126762 0.987 6.726 9.492 0.4325 1.6090 -0.3591 + 1581TIP3 H226763 0.997 6.691 9.639 -0.5818 0.2715 -0.5858 + 1582TIP3 OH226764 1.390 7.388 9.954 -0.3677 -0.2984 -0.2114 + 1582TIP3 H126765 1.333 7.377 10.029 0.4782 -1.3434 0.2993 + 1582TIP3 H226766 1.460 7.447 9.985 -0.5061 0.0114 -0.4699 + 1583TIP3 OH226767 4.984 4.779 8.033 0.1780 0.1487 0.0318 + 1583TIP3 H126768 4.977 4.811 7.943 1.4133 -0.1111 -0.1812 + 1583TIP3 H226769 4.993 4.858 8.086 0.7581 0.2687 -0.2301 + 1584TIP3 OH226770 3.042 4.560 3.091 0.5680 0.0420 -0.0637 + 1584TIP3 H126771 3.133 4.537 3.070 -0.1914 -3.2198 -0.2872 + 1584TIP3 H226772 2.990 4.513 3.026 -1.3560 0.0684 1.3771 + 1585TIP3 OH226773 5.871 1.945 9.975 0.2668 -0.1617 0.0992 + 1585TIP3 H126774 5.869 2.028 10.022 0.9809 0.0700 -0.2641 + 1585TIP3 H226775 5.828 1.882 10.034 -1.1982 0.6657 -0.0472 + 1586TIP3 OH226776 0.360 6.655 8.512 0.0465 -0.1492 -0.3447 + 1586TIP3 H126777 0.365 6.614 8.598 0.9877 -0.3849 -0.4986 + 1586TIP3 H226778 0.367 6.749 8.530 1.2454 -0.2434 -0.2155 + 1587TIP3 OH226779 0.854 7.296 7.468 0.3961 -0.0763 -0.2316 + 1587TIP3 H126780 0.898 7.215 7.495 -0.1320 0.0938 1.1896 + 1587TIP3 H226781 0.768 7.268 7.438 0.5630 -0.1318 -0.6768 + 1588TIP3 OH226782 3.941 3.239 0.563 0.3867 0.1931 0.1941 + 1588TIP3 H126783 3.948 3.144 0.552 0.2794 0.1192 0.7424 + 1588TIP3 H226784 3.868 3.250 0.624 1.8793 0.5134 2.0183 + 1589TIP3 OH226785 0.153 7.032 8.525 -0.2535 -0.5212 0.4373 + 1589TIP3 H126786 0.098 7.094 8.571 -0.3297 -1.4696 1.6785 + 1589TIP3 H226787 0.101 7.005 8.449 -0.3411 0.6492 0.0614 + 1590TIP3 OH226788 2.913 2.314 8.221 0.2849 -0.4336 -0.6763 + 1590TIP3 H126789 2.918 2.408 8.202 0.1362 -0.4100 -0.6064 + 1590TIP3 H226790 2.842 2.282 8.165 1.1088 -0.7315 -1.5663 + 1591TIP3 OH226791 0.489 0.382 3.880 0.3985 0.3926 0.1796 + 1591TIP3 H126792 0.437 0.460 3.862 0.5700 0.3656 -0.4440 + 1591TIP3 H226793 0.526 0.397 3.967 1.0546 1.3494 -0.2518 + 1592TIP3 OH226794 2.415 2.689 6.673 0.4840 -0.3171 -0.6089 + 1592TIP3 H126795 2.346 2.716 6.734 -0.1965 -0.5943 -1.2419 + 1592TIP3 H226796 2.454 2.771 6.644 1.1433 -0.1960 0.5543 + 1593TIP3 OH226797 1.997 0.869 2.113 0.5626 0.3349 0.0379 + 1593TIP3 H126798 2.080 0.823 2.114 -1.1432 -3.0735 2.3917 + 1593TIP3 H226799 1.995 0.918 2.195 -0.2518 -0.7197 0.6691 + 1594TIP3 OH226800 5.936 2.135 8.008 0.2504 0.2381 -0.3833 + 1594TIP3 H126801 5.929 2.063 8.072 1.5122 -0.4972 -1.0206 + 1594TIP3 H226802 5.880 2.204 8.043 -2.1433 -1.5376 -0.4376 + 1595TIP3 OH226803 2.085 4.120 2.468 0.0728 0.6635 -0.3645 + 1595TIP3 H126804 2.139 4.101 2.545 0.3121 0.3163 -0.6193 + 1595TIP3 H226805 2.032 4.196 2.495 -1.5480 -0.8475 0.9994 + 1596TIP3 OH226806 4.758 4.384 1.986 -0.3113 0.5266 -0.1148 + 1596TIP3 H126807 4.704 4.463 1.988 1.2919 1.6570 0.4543 + 1596TIP3 H226808 4.845 4.414 2.010 0.2807 -1.4808 0.4299 + 1597TIP3 OH226809 5.565 2.211 2.085 0.5007 0.2165 0.5329 + 1597TIP3 H126810 5.471 2.194 2.082 0.3128 1.2411 0.1163 + 1597TIP3 H226811 5.575 2.279 2.151 0.6282 1.8343 -1.0555 + 1598TIP3 OH226812 0.034 0.085 2.251 0.0379 0.0801 -0.6607 + 1598TIP3 H126813 0.025 -0.006 2.278 -1.5535 0.9207 2.0023 + 1598TIP3 H226814 -0.007 0.089 2.164 -0.3241 -1.6007 -0.5848 + 1599TIP3 OH226815 6.292 3.065 0.610 -1.0221 -0.2744 0.1669 + 1599TIP3 H126816 6.331 3.037 0.693 -0.7987 0.2295 0.2347 + 1599TIP3 H226817 6.199 3.077 0.631 -0.4363 3.6794 1.4409 + 1600TIP3 OH226818 6.339 0.234 0.522 0.2564 -0.4302 0.0032 + 1600TIP3 H126819 6.419 0.286 0.510 0.1801 0.1765 1.8642 + 1600TIP3 H226820 6.269 0.288 0.486 0.3530 0.2209 0.7637 + 1601TIP3 OH226821 3.611 5.354 1.877 0.1254 -0.6564 -0.4720 + 1601TIP3 H126822 3.691 5.406 1.867 0.0608 -0.2325 1.0548 + 1601TIP3 H226823 3.606 5.336 1.971 -1.8478 -0.2252 -0.4632 + 1602TIP3 OH226824 3.205 6.130 1.347 0.2412 0.6807 -0.4821 + 1602TIP3 H126825 3.179 6.086 1.266 -0.3052 1.0442 -0.5054 + 1602TIP3 H226826 3.297 6.153 1.333 1.6122 -3.2018 0.7177 + 1603TIP3 OH226827 2.370 4.319 8.126 -0.2365 0.2044 0.5167 + 1603TIP3 H126828 2.366 4.404 8.082 2.4070 -0.3549 -1.0129 + 1603TIP3 H226829 2.312 4.263 8.073 -1.0299 0.7176 0.8152 + 1604TIP3 OH226830 4.524 3.806 8.509 -0.8672 0.4620 0.4019 + 1604TIP3 H126831 4.444 3.818 8.458 -1.1369 -1.2917 0.3449 + 1604TIP3 H226832 4.592 3.788 8.444 -0.5439 1.3265 0.4897 + 1605TIP3 OH226833 5.838 6.204 8.788 -0.2135 0.6411 0.0156 + 1605TIP3 H126834 5.932 6.215 8.803 -0.1984 1.3276 -0.5141 + 1605TIP3 H226835 5.831 6.190 8.694 -0.6871 1.2681 -0.0492 + 1606TIP3 OH226836 0.158 6.578 2.609 0.0581 -0.3800 -0.3819 + 1606TIP3 H126837 0.166 6.559 2.702 -1.3179 -0.8824 -0.3450 + 1606TIP3 H226838 0.111 6.503 2.573 -1.4580 0.8260 -1.0500 + 1607TIP3 OH226839 6.337 3.527 2.952 -0.3508 -0.6397 0.1993 + 1607TIP3 H126840 6.397 3.518 3.027 0.7166 3.6512 0.1018 + 1607TIP3 H226841 6.276 3.596 2.978 -0.3984 0.4623 -2.5373 + 1608TIP3 OH226842 2.897 1.154 1.279 0.4248 -0.8769 0.1525 + 1608TIP3 H126843 2.883 1.243 1.313 -0.7773 0.1081 -2.5845 + 1608TIP3 H226844 2.809 1.118 1.269 0.8795 -2.1915 0.6927 + 1609TIP3 OH226845 4.031 4.848 1.989 0.0454 -0.7781 0.0577 + 1609TIP3 H126846 3.992 4.837 2.076 -1.0278 -0.4134 -0.3682 + 1609TIP3 H226847 4.083 4.769 1.976 -0.7871 -1.4173 0.5138 + 1610TIP3 OH226848 2.323 4.991 1.134 0.2679 0.2673 -0.7000 + 1610TIP3 H126849 2.265 4.921 1.164 1.4297 -0.3011 0.3551 + 1610TIP3 H226850 2.371 4.953 1.060 3.1035 -1.2983 1.7122 + 1611TIP3 OH226851 2.113 4.724 2.561 -0.2029 -0.2036 0.0540 + 1611TIP3 H126852 2.074 4.658 2.618 -0.8598 -0.1409 -0.3143 + 1611TIP3 H226853 2.043 4.747 2.500 -0.3255 1.5885 0.8172 + 1612TIP3 OH226854 5.370 0.971 2.573 -0.2353 0.7604 -0.2594 + 1612TIP3 H126855 5.360 0.877 2.589 -0.4053 0.8852 0.4320 + 1612TIP3 H226856 5.371 1.010 2.661 0.6848 1.3236 -0.5051 + 1613TIP3 OH226857 0.853 1.805 8.551 0.3966 0.6517 -0.0527 + 1613TIP3 H126858 0.858 1.737 8.484 -1.4540 -0.7499 1.1230 + 1613TIP3 H226859 0.773 1.852 8.530 -0.1168 0.2910 1.0560 + 1614TIP3 OH226860 2.388 3.584 1.630 -0.9323 -0.6417 0.1108 + 1614TIP3 H126861 2.329 3.546 1.695 -0.5986 -0.6350 0.4260 + 1614TIP3 H226862 2.447 3.640 1.681 -0.1744 -1.2386 -0.0832 + 1615TIP3 OH226863 4.813 1.341 2.504 -0.2783 0.3084 0.0724 + 1615TIP3 H126864 4.800 1.254 2.466 -1.0577 -0.4498 1.9803 + 1615TIP3 H226865 4.905 1.342 2.531 0.1681 0.7009 -1.3432 + 1616TIP3 OH226866 0.122 1.493 2.429 -0.4455 -0.1521 0.1603 + 1616TIP3 H126867 0.133 1.398 2.443 -2.2903 -0.0757 3.1157 + 1616TIP3 H226868 0.202 1.531 2.464 -0.1082 -0.5911 -0.1213 + 1617TIP3 OH226869 4.045 3.355 3.040 0.6057 0.1360 0.2132 + 1617TIP3 H126870 3.987 3.431 3.041 0.2536 -0.0837 -1.0958 + 1617TIP3 H226871 4.003 3.294 2.978 2.0257 -0.1925 -0.4565 + 1618TIP3 OH226872 4.107 7.382 0.989 0.4510 0.0700 -0.0840 + 1618TIP3 H126873 4.032 7.374 1.049 -0.3525 0.4897 -1.0099 + 1618TIP3 H226874 4.138 7.471 1.001 1.6541 -0.4904 1.2492 + 1619TIP3 OH226875 7.087 6.324 0.424 0.6805 0.0005 0.2680 + 1619TIP3 H126876 7.043 6.297 0.344 1.3933 1.3528 -0.6211 + 1619TIP3 H226877 7.180 6.316 0.403 0.9313 -1.8378 1.7711 + 1620TIP3 OH226878 7.540 1.519 9.175 -0.1234 -0.2708 0.0545 + 1620TIP3 H126879 7.565 1.503 9.084 1.3256 2.7227 -0.2014 + 1620TIP3 H226880 7.586 1.451 9.224 -0.0175 -1.2517 -1.3470 + 1621TIP3 OH226881 6.252 2.348 1.536 0.1484 0.7418 -0.0386 + 1621TIP3 H126882 6.238 2.440 1.513 -1.6525 0.6676 0.6194 + 1621TIP3 H226883 6.307 2.314 1.465 -1.0811 1.7568 -1.5354 + 1622TIP3 OH226884 3.671 6.449 2.251 -0.3729 0.1979 0.4388 + 1622TIP3 H126885 3.674 6.476 2.343 -0.7220 0.9628 0.2377 + 1622TIP3 H226886 3.657 6.531 2.203 1.5847 0.0798 -0.4394 + 1623TIP3 OH226887 2.053 5.511 8.125 -0.1896 -0.3508 0.2038 + 1623TIP3 H126888 2.120 5.559 8.174 -1.2475 1.8214 -0.3619 + 1623TIP3 H226889 2.099 5.478 8.048 0.3213 0.9513 -0.0804 + 1624TIP3 OH226890 0.816 6.407 2.265 -0.4491 0.5682 0.2374 + 1624TIP3 H126891 0.753 6.394 2.336 -1.9962 0.8541 -1.0032 + 1624TIP3 H226892 0.783 6.351 2.194 2.2836 -1.4310 0.4084 + 1625TIP3 OH226893 0.661 3.000 8.958 0.3183 0.3582 -0.2101 + 1625TIP3 H126894 0.693 2.972 8.872 3.5014 2.0651 0.2816 + 1625TIP3 H226895 0.626 2.921 8.998 -0.1378 -0.7252 -2.5859 + 1626TIP3 OH226896 7.066 3.563 0.115 -0.0796 0.0946 0.3505 + 1626TIP3 H126897 7.149 3.544 0.071 -0.4368 1.2538 -0.8800 + 1626TIP3 H226898 7.017 3.480 0.111 0.5216 -0.2504 -0.0330 + 1627TIP3 OH226899 3.858 7.104 1.489 0.2735 0.4439 0.3984 + 1627TIP3 H126900 3.825 7.088 1.577 -0.2278 -2.7672 -0.2595 + 1627TIP3 H226901 3.943 7.146 1.503 -0.9018 2.4085 2.2655 + 1628TIP3 OH226902 0.773 4.262 0.179 -0.6086 0.0539 -0.1301 + 1628TIP3 H126903 0.834 4.273 0.252 0.0712 -0.4031 -0.6130 + 1628TIP3 H226904 0.715 4.191 0.207 0.6422 -1.2196 -0.6443 + 1629TIP3 OH226905 2.129 1.312 9.208 0.2325 0.0874 0.1348 + 1629TIP3 H126906 2.192 1.318 9.280 0.3355 -1.3678 0.1838 + 1629TIP3 H226907 2.183 1.312 9.129 0.3987 -1.9758 0.2001 + 1630TIP3 OH226908 2.610 5.790 6.963 -0.1376 -0.5971 0.6515 + 1630TIP3 H126909 2.541 5.848 6.930 0.4446 1.9546 3.4130 + 1630TIP3 H226910 2.656 5.761 6.885 -0.1146 3.3027 -1.0409 + 1631TIP3 OH226911 0.720 5.643 2.467 -0.2017 -0.4928 0.2720 + 1631TIP3 H126912 0.629 5.636 2.438 -0.7092 1.0345 1.3472 + 1631TIP3 H226913 0.742 5.556 2.499 -1.2617 -0.8931 -0.0560 + 1632TIP3 OH226914 6.761 3.663 3.112 -0.9831 0.2493 -0.1229 + 1632TIP3 H126915 6.849 3.629 3.097 0.2712 2.2824 1.9235 + 1632TIP3 H226916 6.774 3.741 3.166 -3.9022 1.9901 -1.6930 + 1633TIP3 OH226917 4.256 1.541 8.297 0.1765 0.1848 -0.2874 + 1633TIP3 H126918 4.189 1.594 8.253 -0.9402 -2.3759 -1.9345 + 1633TIP3 H226919 4.315 1.515 8.226 1.9670 0.9612 0.8606 + 1634TIP3 OH226920 3.289 0.331 8.930 -0.1389 -0.5641 -1.0190 + 1634TIP3 H126921 3.271 0.239 8.911 -2.7312 -0.5589 0.9044 + 1634TIP3 H226922 3.221 0.379 8.883 -1.5878 -0.0245 1.4388 + 1635TIP3 OH226923 2.593 6.507 0.523 -0.0906 0.3562 -0.0954 + 1635TIP3 H126924 2.615 6.517 0.430 -0.6442 -3.2023 -0.7595 + 1635TIP3 H226925 2.498 6.520 0.526 -0.1444 -0.0213 -0.1303 + 1636TIP3 OH226926 1.805 6.698 8.582 0.1793 0.3411 -0.0757 + 1636TIP3 H126927 1.828 6.611 8.551 1.2323 0.6147 -0.1010 + 1636TIP3 H226928 1.736 6.727 8.523 -0.3704 -0.5719 0.0970 + 1637TIP3 OH226929 4.862 5.187 0.423 0.6144 0.0045 -0.2116 + 1637TIP3 H126930 4.795 5.175 0.491 0.6166 0.6021 -0.0981 + 1637TIP3 H226931 4.860 5.281 0.404 -1.0466 -0.4362 -2.7361 + 1638TIP3 OH226932 7.274 5.956 8.657 -0.3561 -0.5081 -0.2484 + 1638TIP3 H126933 7.276 5.896 8.732 1.4924 -1.0818 -0.7142 + 1638TIP3 H226934 7.325 6.031 8.686 0.0933 -0.5931 -0.8176 + 1639TIP3 OH226935 0.197 1.616 8.034 -0.3272 0.5569 -0.6343 + 1639TIP3 H126936 0.164 1.608 7.945 0.1728 -0.1775 -0.7671 + 1639TIP3 H226937 0.178 1.532 8.075 -0.6571 0.9277 -0.0058 + 1640TIP3 OH226938 7.393 6.116 2.822 -0.2466 -0.3230 0.1224 + 1640TIP3 H126939 7.464 6.180 2.813 1.3578 -1.3439 3.8491 + 1640TIP3 H226940 7.351 6.138 2.905 -1.0660 -2.7298 0.4169 + 1641TIP3 OH226941 1.951 5.541 1.126 -0.2594 0.6613 0.8409 + 1641TIP3 H126942 1.930 5.561 1.217 0.4050 1.2263 0.8786 + 1641TIP3 H226943 2.002 5.460 1.129 0.7224 1.2677 1.0882 + 1642TIP3 OH226944 2.890 6.098 2.905 0.2962 0.0160 -0.3021 + 1642TIP3 H126945 2.916 6.029 2.967 0.3648 -0.1577 -0.5216 + 1642TIP3 H226946 2.817 6.142 2.949 2.2058 1.8467 1.2449 + 1643TIP3 OH226947 1.892 1.503 8.602 0.4860 0.4519 -0.2625 + 1643TIP3 H126948 1.876 1.522 8.509 2.2035 -3.4530 -1.5911 + 1643TIP3 H226949 1.985 1.520 8.615 0.3901 0.3771 0.6029 + 1644TIP3 OH226950 2.984 4.120 2.463 0.3648 -0.0290 0.5587 + 1644TIP3 H126951 3.003 4.026 2.467 -2.3198 -0.6244 0.6339 + 1644TIP3 H226952 2.990 4.149 2.554 1.6308 0.0237 0.4873 + 1645TIP3 OH226953 2.890 4.160 9.383 -0.3738 0.3848 0.0489 + 1645TIP3 H126954 2.971 4.150 9.334 -1.3224 -0.9130 -1.3585 + 1645TIP3 H226955 2.835 4.217 9.329 -0.0624 2.1539 1.5001 + 1646TIP3 OH226956 5.185 2.569 9.170 0.1031 -0.3031 -0.4673 + 1646TIP3 H126957 5.265 2.520 9.191 1.2199 1.7843 0.4727 + 1646TIP3 H226958 5.216 2.657 9.148 -2.0560 1.4485 2.6885 + 1647TIP3 OH226959 2.615 0.019 0.926 0.7820 0.2425 0.2360 + 1647TIP3 H126960 2.529 0.058 0.941 -1.1790 -3.7981 0.8635 + 1647TIP3 H226961 2.647 -0.005 1.013 2.2522 0.9982 -0.0537 + 1648TIP3 OH226962 3.179 3.464 0.665 -0.0898 0.0913 0.4333 + 1648TIP3 H126963 3.159 3.373 0.645 2.9233 -0.4979 -0.2712 + 1648TIP3 H226964 3.135 3.514 0.596 1.4323 -1.1565 -1.5104 + 1649TIP3 OH226965 5.755 1.426 3.422 0.0615 0.1136 0.1248 + 1649TIP3 H126966 5.758 1.472 3.506 -0.9746 2.7329 -1.1296 + 1649TIP3 H226967 5.669 1.384 3.420 -0.2939 0.8169 0.0608 + 1650TIP3 OH226968 6.617 0.592 9.057 -0.2336 0.0383 0.7118 + 1650TIP3 H126969 6.682 0.658 9.035 -0.8294 1.6913 3.4979 + 1650TIP3 H226970 6.537 0.619 9.011 -0.1111 0.4696 0.7572 + 1651TIP3 OH226971 5.158 0.036 8.444 -0.0150 0.1776 -0.3405 + 1651TIP3 H126972 5.141 0.127 8.469 0.3097 0.1492 0.0047 + 1651TIP3 H226973 5.241 0.016 8.487 0.2274 -0.0840 -0.9254 + 1652TIP3 OH226974 2.010 1.724 0.413 0.4058 0.1683 0.9160 + 1652TIP3 H126975 1.935 1.720 0.473 -0.1803 -0.9160 0.1461 + 1652TIP3 H226976 1.972 1.735 0.326 1.0278 -1.4839 0.3745 + 1653TIP3 OH226977 2.401 3.504 9.958 0.2693 -0.0463 0.0883 + 1653TIP3 H126978 2.425 3.424 9.911 -0.0189 -0.8912 1.3465 + 1653TIP3 H226979 2.312 3.487 9.990 -0.0636 1.0554 -0.2148 + 1654TIP3 OH226980 3.064 2.995 1.210 0.2033 -0.0064 0.1423 + 1654TIP3 H126981 3.009 2.926 1.172 -0.9548 0.5257 0.8299 + 1654TIP3 H226982 3.089 2.961 1.296 1.4713 -0.4992 -0.3915 + 1655TIP3 OH226983 0.169 7.364 8.723 0.4869 0.1640 0.7373 + 1655TIP3 H126984 0.094 7.305 8.718 0.0501 0.6714 1.2301 + 1655TIP3 H226985 0.180 7.382 8.816 -1.6078 3.6223 0.4819 + 1656TIP3 OH226986 4.691 5.005 8.237 -0.0823 -0.0001 0.4734 + 1656TIP3 H126987 4.613 5.060 8.238 -0.8918 -1.0950 0.7553 + 1656TIP3 H226988 4.692 4.964 8.324 -0.2251 -1.3366 -0.1189 + 1657TIP3 OH226989 6.082 2.198 6.623 0.4429 -0.4078 0.3301 + 1657TIP3 H126990 6.122 2.241 6.699 -0.6856 0.5561 0.4141 + 1657TIP3 H226991 6.004 2.155 6.659 0.6339 -1.1018 -0.0653 + 1658TIP3 OH226992 7.139 6.730 9.696 0.6859 -0.3752 -0.1901 + 1658TIP3 H126993 7.173 6.713 9.608 -0.2591 0.6940 -0.7877 + 1658TIP3 H226994 7.117 6.823 9.696 -0.9904 -0.7345 0.6002 + 1659TIP3 OH226995 7.068 3.074 9.346 0.1485 -0.1016 0.2256 + 1659TIP3 H126996 7.013 3.123 9.285 0.3464 -0.3273 -0.1406 + 1659TIP3 H226997 7.158 3.094 9.318 0.2391 -1.6848 -0.7804 + 1660TIP3 OH226998 6.598 2.138 0.790 -0.3270 0.1855 -0.1889 + 1660TIP3 H126999 6.668 2.078 0.763 0.2906 0.2707 1.1258 + 1660TIP3 H227000 6.618 2.220 0.745 -0.9371 -0.4461 -1.6665 + 1661TIP3 OH227001 4.243 3.850 8.436 -0.1150 -0.3254 0.4607 + 1661TIP3 H127002 4.249 3.834 8.341 1.1264 -0.3813 0.5373 + 1661TIP3 H227003 4.287 3.934 8.449 0.3127 -0.6449 1.0826 + 1662TIP3 OH227004 2.341 6.568 6.274 0.3134 -0.6927 -0.7595 + 1662TIP3 H127005 2.248 6.548 6.267 0.4430 -1.6213 -0.0350 + 1662TIP3 H227006 2.353 6.598 6.364 0.6946 -0.4680 -0.8830 + 1663TIP3 OH227007 0.615 7.521 1.498 -0.0007 -0.0140 -0.1393 + 1663TIP3 H127008 0.562 7.450 1.537 1.0362 -0.8590 -0.2350 + 1663TIP3 H227009 0.550 7.583 1.466 -0.9332 0.3491 2.2193 + 1664TIP3 OH227010 0.539 0.994 2.564 -0.3001 -0.1466 -0.1214 + 1664TIP3 H127011 0.581 0.914 2.597 -0.1790 -0.8097 -1.7899 + 1664TIP3 H227012 0.446 0.973 2.562 -0.6218 0.7928 2.1254 + 1665TIP3 OH227013 5.639 4.962 0.130 0.1616 -0.7859 0.3887 + 1665TIP3 H127014 5.648 4.924 0.217 0.3713 -1.1571 0.2068 + 1665TIP3 H227015 5.606 4.891 0.075 -0.9107 -0.2924 0.3659 + 1666TIP3 OH227016 7.349 3.217 3.321 0.2534 0.2755 -0.6754 + 1666TIP3 H127017 7.358 3.284 3.253 1.8549 0.4019 -0.3847 + 1666TIP3 H227018 7.438 3.202 3.351 -0.4429 0.5677 1.7408 + 1667TIP3 OH227019 2.861 3.278 7.398 0.6252 0.0274 0.0702 + 1667TIP3 H127020 2.944 3.312 7.363 0.8991 -0.2494 0.4437 + 1667TIP3 H227021 2.794 3.317 7.342 0.9610 0.8694 0.2411 + 1668TIP3 OH227022 5.863 6.238 9.883 0.1361 -0.2341 -0.2628 + 1668TIP3 H127023 5.911 6.220 9.964 1.1854 -2.4387 -1.2610 + 1668TIP3 H227024 5.930 6.269 9.822 -0.2287 -0.5857 -0.8603 + 1669TIP3 OH227025 5.185 2.074 1.449 -0.3625 0.1645 0.2258 + 1669TIP3 H127026 5.211 2.166 1.441 -1.3816 0.4300 -0.2699 + 1669TIP3 H227027 5.135 2.057 1.369 -1.1614 -0.4797 0.8458 + 1670TIP3 OH227028 6.728 3.173 9.255 0.1966 0.7419 -0.1743 + 1670TIP3 H127029 6.748 3.121 9.332 1.5283 1.0832 -0.2651 + 1670TIP3 H227030 6.642 3.211 9.273 -1.2282 -2.0827 -0.4647 + 1671TIP3 OH227031 7.532 7.042 2.289 -0.6814 -0.2007 0.2246 + 1671TIP3 H127032 7.573 6.966 2.248 -0.6048 1.0834 -2.2935 + 1671TIP3 H227033 7.586 7.062 2.365 1.9443 -0.0724 -1.5693 + 1672TIP3 OH227034 1.800 6.918 2.603 -0.9584 0.1317 0.0648 + 1672TIP3 H127035 1.731 6.858 2.632 -0.0249 -1.7832 -1.4015 + 1672TIP3 H227036 1.878 6.887 2.649 -1.0984 2.7219 2.2689 + 1673TIP3 OH227037 4.146 0.944 2.131 -0.0423 -0.0510 -0.2852 + 1673TIP3 H127038 4.068 0.895 2.158 1.3180 -1.5336 1.1735 + 1673TIP3 H227039 4.198 0.953 2.211 1.0710 1.3591 -1.1114 + 1674TIP3 OH227040 3.570 0.815 9.419 -0.4076 0.7126 0.3879 + 1674TIP3 H127041 3.480 0.847 9.414 -0.4452 0.4261 -1.9367 + 1674TIP3 H227042 3.612 0.871 9.484 -1.6576 2.4312 -0.2101 + 1675TIP3 OH227043 1.004 6.604 7.371 0.0652 0.7339 -0.0129 + 1675TIP3 H127044 0.982 6.625 7.462 -1.1088 1.0066 -0.3396 + 1675TIP3 H227045 0.929 6.636 7.320 -1.4051 -3.2103 -0.6860 + 1676TIP3 OH227046 5.935 1.345 6.513 -0.0551 0.2762 0.5282 + 1676TIP3 H127047 5.939 1.343 6.608 -1.2184 2.7491 0.7056 + 1676TIP3 H227048 5.901 1.259 6.489 0.8454 -0.6190 2.2752 + 1677TIP3 OH227049 4.639 6.901 9.322 -0.7192 -0.3119 0.0503 + 1677TIP3 H127050 4.582 6.853 9.262 -1.1793 2.8045 -2.2148 + 1677TIP3 H227051 4.581 6.930 9.392 -1.2206 0.0496 -0.5092 + 1678TIP3 OH227052 6.033 2.633 8.457 0.5804 -0.5083 0.1174 + 1678TIP3 H127053 6.082 2.682 8.523 1.3120 -0.2608 -0.5996 + 1678TIP3 H227054 6.096 2.615 8.388 -0.3631 -0.0401 -0.9037 + 1679TIP3 OH227055 3.408 4.741 9.936 0.2222 0.0005 -0.1745 + 1679TIP3 H127056 3.390 4.749 10.029 -1.3307 0.2201 -0.4645 + 1679TIP3 H227057 3.386 4.827 9.900 -0.8968 -0.5867 -0.9719 + 1680TIP3 OH227058 6.798 1.054 6.312 -0.3900 0.2787 0.0632 + 1680TIP3 H127059 6.814 0.968 6.274 0.0575 0.7955 -0.9578 + 1680TIP3 H227060 6.837 1.116 6.250 -2.3464 1.3336 -0.2118 + 1681TIP3 OH227061 0.731 3.228 1.779 -0.3638 0.2654 0.4282 + 1681TIP3 H127062 0.637 3.212 1.785 -0.2275 -1.0357 -0.5797 + 1681TIP3 H227063 0.769 3.142 1.759 1.1162 0.6260 1.4675 + 1682TIP3 OH227064 4.172 7.528 2.019 -0.5652 -0.4488 -0.0496 + 1682TIP3 H127065 4.242 7.535 1.954 -2.6470 1.5635 -2.2656 + 1682TIP3 H227066 4.114 7.460 1.984 -1.7613 0.7211 -0.3978 + 1683TIP3 OH227067 3.546 4.260 0.672 0.0629 -0.3093 -0.6508 + 1683TIP3 H127068 3.601 4.298 0.603 -0.0255 -0.9056 -1.0658 + 1683TIP3 H227069 3.494 4.193 0.626 0.2538 -0.9544 0.0607 + 1684TIP3 OH227070 5.845 4.116 1.471 -0.1087 0.2976 0.0626 + 1684TIP3 H127071 5.923 4.113 1.526 -0.7379 -1.5934 0.9339 + 1684TIP3 H227072 5.783 4.170 1.520 0.1095 0.4846 0.1333 + 1685TIP3 OH227073 0.461 5.591 1.582 0.4576 0.1873 0.1611 + 1685TIP3 H127074 0.469 5.686 1.586 -1.2478 0.4238 -0.9318 + 1685TIP3 H227075 0.522 5.559 1.648 0.6741 2.0490 0.9293 + 1686TIP3 OH227076 5.552 4.710 9.513 0.4265 -0.2358 -0.6302 + 1686TIP3 H127077 5.635 4.757 9.505 -0.3472 1.1595 -0.7638 + 1686TIP3 H227078 5.499 4.742 9.439 -0.0434 -1.5350 -0.8866 + 1687TIP3 OH227079 3.556 5.831 7.671 -0.2133 -0.3480 0.3272 + 1687TIP3 H127080 3.603 5.895 7.619 -1.6609 0.2986 -0.2213 + 1687TIP3 H227081 3.511 5.775 7.608 -2.4725 0.8050 0.7833 + 1688TIP3 OH227082 3.085 0.754 0.438 -0.3347 -0.4778 -0.1428 + 1688TIP3 H127083 3.113 0.668 0.470 -2.0053 -1.2984 -0.7626 + 1688TIP3 H227084 3.158 0.784 0.384 0.6132 -1.1251 0.7371 + 1689TIP3 OH227085 2.873 2.590 1.639 0.2099 -0.0046 0.5199 + 1689TIP3 H127086 2.802 2.650 1.616 0.1553 0.7720 2.4520 + 1689TIP3 H227087 2.829 2.513 1.674 0.2910 -0.0927 0.4236 + 1690TIP3 OH227088 5.860 1.054 8.423 0.7554 -0.5101 -0.1184 + 1690TIP3 H127089 5.842 1.141 8.388 -1.0991 -1.0557 -0.6383 + 1690TIP3 H227090 5.790 1.039 8.488 -0.4520 -2.5015 -1.7473 + 1691TIP3 OH227091 1.306 7.421 1.610 -0.0116 0.1456 -0.6931 + 1691TIP3 H127092 1.351 7.410 1.694 -2.9268 -0.9739 0.8868 + 1691TIP3 H227093 1.300 7.333 1.573 -1.3304 0.1362 -0.5332 + 1692TIP3 OH227094 1.214 1.988 9.747 0.1821 0.3614 -0.2024 + 1692TIP3 H127095 1.288 1.973 9.688 0.4915 1.8795 -0.2415 + 1692TIP3 H227096 1.251 2.033 9.823 -0.4938 -0.0389 0.3834 + 1693TIP3 OH227097 2.609 3.367 7.909 0.0499 -0.4900 -0.1282 + 1693TIP3 H127098 2.695 3.342 7.876 0.1453 0.5569 -0.7168 + 1693TIP3 H227099 2.593 3.455 7.873 -1.5026 -0.8801 -0.4813 + 1694TIP3 OH227100 1.193 5.791 0.107 -0.2494 -0.5515 0.1666 + 1694TIP3 H127101 1.106 5.808 0.072 -0.0517 -0.4374 -0.2746 + 1694TIP3 H227102 1.184 5.808 0.201 -0.3574 0.8880 -0.0808 + 1695TIP3 OH227103 4.521 4.266 6.697 0.0665 -0.1926 0.2979 + 1695TIP3 H127104 4.440 4.215 6.701 -0.0562 -0.0727 -0.4944 + 1695TIP3 H227105 4.518 4.321 6.775 -1.3727 0.9143 -0.4915 + 1696TIP3 OH227106 6.203 0.824 1.744 0.4574 0.6644 -0.0087 + 1696TIP3 H127107 6.154 0.804 1.824 0.6677 0.7597 0.1436 + 1696TIP3 H227108 6.183 0.751 1.685 0.8271 0.2527 0.3649 + 1697TIP3 OH227109 2.002 1.665 1.592 -0.3072 -0.0815 -0.2259 + 1697TIP3 H127110 1.928 1.668 1.652 0.7967 0.7025 1.1672 + 1697TIP3 H227111 2.078 1.652 1.649 0.6846 -0.3927 -1.5669 + 1698TIP3 OH227112 6.952 1.107 1.313 -0.0144 -0.0129 -0.6132 + 1698TIP3 H127113 6.902 1.058 1.378 -0.2009 1.3475 0.3034 + 1698TIP3 H227114 6.933 1.063 1.230 0.1452 -1.7148 0.2166 + 1699TIP3 OH227115 5.059 5.132 1.559 -0.2731 -0.3638 0.3228 + 1699TIP3 H127116 4.992 5.070 1.532 -1.5106 0.6308 0.9765 + 1699TIP3 H227117 5.072 5.115 1.652 1.0449 -1.1207 0.0249 + 1700TIP3 OH227118 1.861 0.757 1.891 -0.5057 0.2380 0.1141 + 1700TIP3 H127119 1.895 0.811 1.962 -0.4282 0.2010 0.1049 + 1700TIP3 H227120 1.785 0.806 1.858 0.4610 1.1184 -0.9168 + 1701TIP3 OH227121 0.634 4.955 0.593 -0.1819 -0.8849 -0.3424 + 1701TIP3 H127122 0.600 4.867 0.574 0.4262 -1.0415 -0.7753 + 1701TIP3 H227123 0.726 4.950 0.566 -0.0550 -0.2173 -0.0387 + 1702TIP3 OH227124 3.213 1.889 1.200 0.0081 0.2139 -0.0353 + 1702TIP3 H127125 3.298 1.885 1.243 -0.2893 1.7483 0.7789 + 1702TIP3 H227126 3.165 1.956 1.249 -2.0373 -1.2894 0.1659 + 1703TIP3 OH227127 6.928 4.146 0.617 -0.1754 -0.5153 -0.3239 + 1703TIP3 H127128 6.839 4.128 0.647 -0.2095 1.3092 0.8522 + 1703TIP3 H227129 6.920 4.224 0.562 0.6265 -0.6575 -0.6580 + 1704TIP3 OH227130 3.643 6.379 8.176 -0.3596 0.7860 -0.3110 + 1704TIP3 H127131 3.613 6.348 8.090 -0.3263 0.6183 -0.2636 + 1704TIP3 H227132 3.739 6.379 8.168 -0.3361 3.7677 -1.3466 + 1705TIP3 OH227133 4.356 2.553 1.378 0.6329 -0.0569 -0.1264 + 1705TIP3 H127134 4.340 2.615 1.450 -0.1807 0.7010 -0.9192 + 1705TIP3 H227135 4.339 2.467 1.416 3.7372 -0.0523 1.5615 + 1706TIP3 OH227136 7.473 1.127 0.372 0.2324 -0.5367 0.1409 + 1706TIP3 H127137 7.522 1.085 0.301 -2.9792 -2.9079 -0.8870 + 1706TIP3 H227138 7.521 1.102 0.451 2.7716 0.5194 -0.9242 + 1707TIP3 OH227139 1.872 1.169 3.081 -0.1702 -0.2426 0.6254 + 1707TIP3 H127140 1.892 1.079 3.057 -0.9626 -1.4307 3.8882 + 1707TIP3 H227141 1.939 1.192 3.146 -1.3445 0.6094 1.5974 + 1708TIP3 OH227142 0.177 0.815 8.260 -0.6536 -0.1804 0.2808 + 1708TIP3 H127143 0.177 0.906 8.231 1.2554 -0.7159 -1.7119 + 1708TIP3 H227144 0.226 0.815 8.342 -1.4643 0.6781 0.7803 + 1709TIP3 OH227145 3.905 1.529 9.989 -1.0336 1.0259 -0.2829 + 1709TIP3 H127146 3.937 1.526 10.079 -2.7156 1.4017 0.3712 + 1709TIP3 H227147 3.971 1.481 9.938 0.8238 2.2315 0.8467 + 1710TIP3 OH227148 2.815 6.464 9.303 0.0318 -0.1643 0.0370 + 1710TIP3 H127149 2.901 6.446 9.341 -0.4742 0.4076 1.5652 + 1710TIP3 H227150 2.757 6.401 9.345 -0.8408 1.5706 1.5953 + 1711TIP3 OH227151 1.503 6.726 0.370 -0.4911 -0.1108 -0.2651 + 1711TIP3 H127152 1.533 6.661 0.307 -0.9384 -0.0866 -0.5071 + 1711TIP3 H227153 1.549 6.807 0.345 -0.1846 -0.2532 -0.1649 + 1712TIP3 OH227154 0.285 2.837 9.371 0.3070 -0.1440 -0.4525 + 1712TIP3 H127155 0.229 2.847 9.295 0.2370 -1.3893 -0.5848 + 1712TIP3 H227156 0.296 2.742 9.381 0.6863 0.0115 0.8115 + 1713TIP3 OH227157 6.901 4.868 1.538 -0.3588 0.1133 -0.2280 + 1713TIP3 H127158 6.841 4.871 1.464 -1.4547 -0.6442 0.5985 + 1713TIP3 H227159 6.844 4.861 1.615 0.7574 -3.2833 0.4477 + 1714TIP3 OH227160 2.785 0.746 1.142 0.0325 -0.1708 -0.1009 + 1714TIP3 H127161 2.786 0.777 1.233 0.9909 0.7312 -0.4015 + 1714TIP3 H227162 2.707 0.691 1.137 0.6330 -1.2593 1.5964 + 1715TIP3 OH227163 2.252 5.982 1.779 0.7666 -0.7415 0.5222 + 1715TIP3 H127164 2.218 5.895 1.756 0.9368 -0.3066 -1.5160 + 1715TIP3 H227165 2.177 6.041 1.768 1.2169 -0.3177 -0.3922 + 1716TIP3 OH227166 6.700 6.009 7.328 -0.3348 -0.0817 0.2596 + 1716TIP3 H127167 6.726 5.936 7.272 -0.4178 -0.7132 1.0140 + 1716TIP3 H227168 6.745 6.085 7.292 1.5218 -0.8977 0.7326 + 1717TIP3 OH227169 1.912 4.888 1.764 0.2959 -0.6074 0.1815 + 1717TIP3 H127170 1.817 4.889 1.771 0.3558 0.9972 1.2814 + 1717TIP3 H227171 1.941 4.833 1.836 0.2384 -0.1085 0.5864 + 1718TIP3 OH227172 2.234 7.480 9.852 -0.0839 0.4362 0.5467 + 1718TIP3 H127173 2.157 7.516 9.897 -0.2699 -1.5338 1.9360 + 1718TIP3 H227174 2.197 7.428 9.781 -0.2279 -1.8153 2.1629 + 1719TIP3 OH227175 4.583 4.135 8.912 0.5686 0.0082 0.1277 + 1719TIP3 H127176 4.503 4.123 8.963 1.5812 0.8886 2.0026 + 1719TIP3 H227177 4.620 4.216 8.945 1.9211 -0.0581 -1.1601 + 1720TIP3 OH227178 2.804 4.010 0.523 0.2326 0.6113 0.0243 + 1720TIP3 H127179 2.784 4.017 0.616 0.7890 -0.8873 0.2697 + 1720TIP3 H227180 2.721 3.982 0.482 0.5524 -0.9315 0.3913 + 1721TIP3 OH227181 4.875 2.686 9.599 0.2782 0.4919 0.3754 + 1721TIP3 H127182 4.962 2.712 9.567 0.0185 0.6596 -0.2222 + 1721TIP3 H227183 4.825 2.768 9.600 -0.5229 0.0753 -1.4427 + 1722TIP3 OH227184 6.422 1.504 0.063 -0.2758 -0.0031 0.2538 + 1722TIP3 H127185 6.395 1.414 0.045 -1.5882 0.3486 0.3908 + 1722TIP3 H227186 6.403 1.552 -0.018 -0.2379 0.2954 0.4178 + 1723TIP3 OH227187 3.427 6.381 9.135 0.0308 0.3290 0.2673 + 1723TIP3 H127188 3.489 6.390 9.062 0.4695 -1.2283 0.4046 + 1723TIP3 H227189 3.478 6.339 9.204 -0.8205 0.2880 0.8855 + 1724TIP3 OH227190 0.172 4.528 1.201 0.2645 0.2829 -0.3269 + 1724TIP3 H127191 0.240 4.582 1.241 0.6889 -0.4761 -0.0016 + 1724TIP3 H227192 0.091 4.556 1.244 0.5179 0.4755 0.0310 + 1725TIP3 OH227193 2.266 0.511 9.742 0.5339 0.2126 0.1732 + 1725TIP3 H127194 2.349 0.534 9.701 -0.2350 -2.0962 -3.0102 + 1725TIP3 H227195 2.270 0.416 9.755 -1.0120 0.2719 1.5003 + 1726TIP3 OH227196 3.242 6.284 1.675 1.2944 0.0834 -0.5058 + 1726TIP3 H127197 3.154 6.253 1.699 0.5277 1.0691 -1.8876 + 1726TIP3 H227198 3.295 6.204 1.671 0.3880 -0.5664 0.0125 + 1727TIP3 OH227199 4.072 0.246 0.522 -0.0246 0.3532 0.1865 + 1727TIP3 H127200 4.162 0.270 0.543 -0.0261 1.0829 -0.5967 + 1727TIP3 H227201 4.040 0.201 0.600 0.5698 1.3229 1.0079 + 1728TIP3 OH227202 3.276 1.359 9.029 -0.0614 -0.0505 -0.3547 + 1728TIP3 H127203 3.323 1.439 9.005 1.4944 -0.6834 0.4632 + 1728TIP3 H227204 3.212 1.389 9.094 0.4147 0.5631 -0.1522 + 1729TIP3 OH227205 4.492 7.260 2.563 0.2678 -0.1325 0.2066 + 1729TIP3 H127206 4.470 7.185 2.619 0.6098 -0.6101 -0.2903 + 1729TIP3 H227207 4.408 7.298 2.539 0.1241 0.4007 1.4651 + 1730TIP3 OH227208 4.143 2.179 1.394 0.7090 0.4018 -0.1024 + 1730TIP3 H127209 4.076 2.178 1.462 -0.0421 0.1574 -0.8320 + 1730TIP3 H227210 4.217 2.225 1.434 -0.1009 1.2064 0.5097 + 1731TIP3 OH227211 4.019 2.073 8.498 0.1967 0.2004 -0.2983 + 1731TIP3 H127212 4.084 2.104 8.561 -1.5823 1.5210 0.9799 + 1731TIP3 H227213 3.935 2.081 8.543 -0.8624 -1.9129 -1.7044 + 1732TIP3 OH227214 2.973 1.194 6.810 0.1678 0.0783 -0.2058 + 1732TIP3 H127215 3.036 1.152 6.751 -3.1210 -2.5214 -2.1842 + 1732TIP3 H227216 2.966 1.284 6.776 0.9403 -0.3362 -1.5643 + 1733TIP3 OH227217 6.801 1.449 8.669 0.5624 -0.4247 0.0347 + 1733TIP3 H127218 6.835 1.454 8.580 0.1491 0.6166 -0.0908 + 1733TIP3 H227219 6.722 1.395 8.662 0.3359 -0.0609 -0.3102 + 1734TIP3 OH227220 4.300 7.070 0.336 -0.3426 0.4082 0.4538 + 1734TIP3 H127221 4.296 7.160 0.369 1.0735 1.2589 -1.4681 + 1734TIP3 H227222 4.393 7.049 0.334 -0.4783 -0.2100 -1.2411 + 1735TIP3 OH227223 4.773 2.394 9.864 0.0552 -0.0188 -0.1765 + 1735TIP3 H127224 4.793 2.435 9.780 2.4378 0.0284 0.3437 + 1735TIP3 H227225 4.808 2.456 9.929 1.2313 -1.5536 0.7080 + 1736TIP3 OH227226 2.863 6.572 7.240 -0.2007 -0.0353 0.3684 + 1736TIP3 H127227 2.777 6.569 7.282 -0.7780 2.1052 -0.4754 + 1736TIP3 H227228 2.915 6.506 7.285 -1.9160 -0.5107 1.7567 + 1737TIP3 OH227229 5.907 0.849 9.122 0.9071 0.0586 0.5359 + 1737TIP3 H127230 5.933 0.797 9.198 -0.2219 -1.8559 -0.3062 + 1737TIP3 H227231 5.951 0.807 9.048 -0.5166 -0.1076 -0.2454 + 1738TIP3 OH227232 4.655 5.522 7.710 0.1922 0.4241 0.4818 + 1738TIP3 H127233 4.596 5.569 7.770 2.1686 0.4112 2.5697 + 1738TIP3 H227234 4.673 5.439 7.755 0.8296 -0.0938 -0.6924 + 1739TIP3 OH227235 4.803 3.807 2.147 0.2592 -0.5010 -0.0768 + 1739TIP3 H127236 4.707 3.812 2.139 0.0786 -3.1131 -0.7450 + 1739TIP3 H227237 4.835 3.818 2.057 0.1946 -3.5881 -0.6002 + 1740TIP3 OH227238 6.665 1.001 1.164 -0.2802 -0.6334 -0.3766 + 1740TIP3 H127239 6.616 1.019 1.243 -0.3057 -0.4901 -0.4248 + 1740TIP3 H227240 6.712 1.083 1.145 1.0848 -1.1815 0.4535 + 1741TIP3 OH227241 5.838 1.338 8.315 -0.0132 0.3796 0.0575 + 1741TIP3 H127242 5.753 1.360 8.278 0.8537 2.7360 -0.7130 + 1741TIP3 H227243 5.846 1.396 8.391 -0.4346 -2.1864 2.2081 + 1742TIP3 OH227244 4.406 5.370 9.855 0.0684 0.3239 -0.2680 + 1742TIP3 H127245 4.489 5.413 9.834 -0.3436 1.1658 -0.2416 + 1742TIP3 H227246 4.354 5.378 9.776 -0.1249 0.1501 -0.1578 + 1743TIP3 OH227247 0.625 2.539 8.599 0.5474 -0.5076 -0.4996 + 1743TIP3 H127248 0.570 2.602 8.645 1.5886 -0.7401 1.1493 + 1743TIP3 H227249 0.629 2.572 8.509 -0.4797 0.6987 -0.1364 + 1744TIP3 OH227250 1.347 1.206 0.152 0.0485 0.1632 0.1052 + 1744TIP3 H127251 1.307 1.285 0.189 0.6362 0.4331 0.1784 + 1744TIP3 H227252 1.338 1.141 0.222 -1.8143 -0.3145 -0.5036 + 1745TIP3 OH227253 7.097 5.144 8.664 0.3536 0.2147 0.4929 + 1745TIP3 H127254 7.151 5.221 8.684 2.2581 -1.2672 1.4334 + 1745TIP3 H227255 7.113 5.128 8.571 1.1119 0.1270 0.6307 + 1746TIP3 OH227256 2.023 6.853 9.656 0.0309 0.1010 -0.1855 + 1746TIP3 H127257 2.005 6.899 9.738 1.4181 1.6947 -0.7304 + 1746TIP3 H227258 2.008 6.919 9.588 1.3746 -0.4469 -1.0455 + 1747TIP3 OH227259 0.572 3.767 1.713 -0.4015 -0.0784 0.1238 + 1747TIP3 H127260 0.640 3.745 1.777 -0.3580 -0.3076 -0.0001 + 1747TIP3 H227261 0.510 3.821 1.761 -0.4505 -0.3788 0.3988 + 1748TIP3 OH227262 1.768 2.566 0.666 0.0934 0.1036 0.1242 + 1748TIP3 H127263 1.686 2.546 0.621 1.0351 0.5184 -1.8921 + 1748TIP3 H227264 1.808 2.480 0.682 0.1576 -0.0309 -0.6954 + 1749TIP3 OH227265 6.574 2.585 1.020 0.0223 -0.2049 0.0028 + 1749TIP3 H127266 6.582 2.677 1.044 -0.4549 -0.0674 -0.3490 + 1749TIP3 H227267 6.512 2.549 1.083 2.2617 -0.9575 1.8935 + 1750TIP3 OH227268 6.428 6.222 0.497 0.0554 -0.4093 0.3809 + 1750TIP3 H127269 6.460 6.259 0.414 0.6979 -0.7541 0.4703 + 1750TIP3 H227270 6.404 6.299 0.549 -0.5968 -0.1974 -0.2104 + 1751TIP3 OH227271 3.491 0.178 7.588 0.3755 0.0308 -0.1169 + 1751TIP3 H127272 3.469 0.270 7.590 -0.5745 -0.2018 0.9879 + 1751TIP3 H227273 3.415 0.135 7.549 0.9453 -0.2637 -0.9391 + 1752TIP3 OH227274 7.437 5.385 7.306 -0.1316 -0.0437 -0.0621 + 1752TIP3 H127275 7.484 5.462 7.338 2.0215 -1.7200 1.1210 + 1752TIP3 H227276 7.487 5.357 7.230 -0.9119 -0.2666 -0.4995 + 1753TIP3 OH227277 0.050 2.219 2.454 -0.3621 -0.3451 -0.5747 + 1753TIP3 H127278 0.024 2.130 2.432 1.8338 -1.0477 -0.5543 + 1753TIP3 H227279 0.100 2.250 2.378 -1.6622 1.1559 -0.8759 + 1754TIP3 OH227280 3.996 1.958 7.200 -0.1632 -0.0061 -0.1399 + 1754TIP3 H127281 3.918 1.994 7.243 -0.7493 0.0359 -1.1988 + 1754TIP3 H227282 4.022 2.026 7.138 0.4956 -0.1897 -0.0715 + 1755TIP3 OH227283 5.710 1.747 2.715 0.1428 -0.0256 0.2723 + 1755TIP3 H127284 5.797 1.786 2.727 -1.1126 2.5176 1.9002 + 1755TIP3 H227285 5.708 1.675 2.778 1.8144 -1.6920 -1.4323 + 1756TIP3 OH227286 5.102 7.288 9.330 0.0722 -0.2410 -0.4353 + 1756TIP3 H127287 5.182 7.301 9.381 0.4556 -0.0095 -1.0786 + 1756TIP3 H227288 5.053 7.370 9.340 -0.1365 -0.4201 0.0397 + 1757TIP3 OH227289 7.365 0.733 7.927 0.4577 -0.9574 -0.1561 + 1757TIP3 H127290 7.449 0.721 7.973 0.9639 -1.2453 -1.1358 + 1757TIP3 H227291 7.323 0.805 7.973 0.9418 -1.2424 0.7713 + 1758TIP3 OH227292 6.546 4.185 3.108 0.1515 0.3565 -0.2613 + 1758TIP3 H127293 6.578 4.275 3.103 -0.5473 0.5441 -1.9084 + 1758TIP3 H227294 6.490 4.175 3.031 -0.8142 -1.0949 0.5879 + 1759TIP3 OH227295 2.689 7.389 7.716 -0.1404 0.0643 -0.1429 + 1759TIP3 H127296 2.773 7.401 7.670 0.3592 2.3910 1.1979 + 1759TIP3 H227297 2.650 7.476 7.717 -3.0738 -1.0891 -1.4539 + 1760TIP3 OH227298 0.216 1.271 7.347 -0.3251 -0.4181 -0.1332 + 1760TIP3 H127299 0.232 1.195 7.403 0.4413 -0.5723 -0.5472 + 1760TIP3 H227300 0.144 1.244 7.289 -0.3702 -0.6543 0.0319 + 1761TIP3 OH227301 0.566 1.180 7.024 -0.2126 -0.1427 -0.1233 + 1761TIP3 H127302 0.526 1.261 6.991 -1.4162 -0.2778 0.9172 + 1761TIP3 H227303 0.626 1.153 6.955 1.0774 2.2330 -0.0324 + 1762TIP3 OH227304 3.802 5.451 0.992 -0.4367 0.3839 -0.5063 + 1762TIP3 H127305 3.750 5.521 0.952 1.4123 1.8129 -0.5739 + 1762TIP3 H227306 3.852 5.496 1.060 0.2611 -1.0386 -0.0532 + 1763TIP3 OH227307 6.862 5.573 3.257 0.1190 0.1053 -0.3511 + 1763TIP3 H127308 6.815 5.519 3.193 -3.2032 0.4212 1.5738 + 1763TIP3 H227309 6.809 5.653 3.264 1.3750 0.8429 1.4590 + 1764TIP3 OH227310 5.425 6.412 8.078 0.0943 0.0491 0.3185 + 1764TIP3 H127311 5.453 6.437 7.989 0.5140 -0.6933 0.2355 + 1764TIP3 H227312 5.399 6.321 8.071 -0.7293 0.2403 0.7794 + 1765TIP3 OH227313 7.566 1.543 0.488 0.2752 0.1487 0.3080 + 1765TIP3 H127314 7.548 1.594 0.409 0.8896 -0.8088 -0.4829 + 1765TIP3 H227315 7.639 1.589 0.531 -0.5944 1.1289 0.7686 + 1766TIP3 OH227316 3.208 0.679 8.225 -0.3839 0.1157 0.3443 + 1766TIP3 H127317 3.237 0.603 8.174 -1.1808 -0.0613 0.1385 + 1766TIP3 H227318 3.113 0.671 8.227 -0.3601 -0.0255 2.1140 + 1767TIP3 OH227319 6.886 0.996 2.527 0.1046 0.0495 -0.3229 + 1767TIP3 H127320 6.829 0.992 2.450 -0.9887 0.7059 0.4442 + 1767TIP3 H227321 6.949 1.065 2.506 0.3416 -0.3445 -0.9635 + 1768TIP3 OH227322 5.287 3.563 8.919 0.5390 0.5151 0.0476 + 1768TIP3 H127323 5.341 3.567 8.998 -0.2273 1.5285 0.5497 + 1768TIP3 H227324 5.348 3.545 8.848 1.4713 1.2123 0.6632 + 1769TIP3 OH227325 7.121 5.381 7.352 0.7175 0.0127 0.1794 + 1769TIP3 H127326 7.212 5.394 7.325 0.7850 -0.4387 0.1673 + 1769TIP3 H227327 7.070 5.393 7.273 0.9967 -2.3066 -0.4481 + 1770TIP3 OH227328 2.400 2.254 7.609 0.4070 -0.0494 -0.3609 + 1770TIP3 H127329 2.479 2.277 7.560 -0.1752 1.1513 -0.7799 + 1770TIP3 H227330 2.414 2.164 7.636 2.5053 0.5417 0.7274 + 1771TIP3 OH227331 2.533 4.497 1.598 -0.1740 0.0766 -0.5777 + 1771TIP3 H127332 2.512 4.590 1.590 -2.5246 -0.5043 -2.2213 + 1771TIP3 H227333 2.465 4.461 1.654 0.5600 -0.7323 -0.1632 + 1772TIP3 OH227334 1.457 4.266 1.067 -0.6774 -0.8994 0.3896 + 1772TIP3 H127335 1.504 4.195 1.022 1.9699 -0.7736 2.6914 + 1772TIP3 H227336 1.376 4.225 1.098 -0.2234 -2.3024 -0.1712 + 1773TIP3 OH227337 2.205 4.897 6.424 0.2696 0.3096 -0.3547 + 1773TIP3 H127338 2.159 4.820 6.456 -1.0875 1.4382 0.5586 + 1773TIP3 H227339 2.151 4.929 6.352 0.5775 0.6510 -0.4395 + 1774TIP3 OH227340 2.433 2.199 9.788 -0.7090 -0.2954 -0.1709 + 1774TIP3 H127341 2.361 2.224 9.729 -0.1485 -2.7078 -2.0774 + 1774TIP3 H227342 2.454 2.279 9.836 -2.9934 1.1221 -1.3442 + 1775TIP3 OH227343 0.235 2.192 7.287 0.5168 0.6120 -0.8427 + 1775TIP3 H127344 0.293 2.266 7.272 -0.9121 1.8501 -0.4763 + 1775TIP3 H227345 0.281 2.117 7.248 1.9294 1.7010 -1.3417 + 1776TIP3 OH227346 7.286 0.450 8.620 -0.0772 -0.3608 0.2576 + 1776TIP3 H127347 7.357 0.394 8.590 -1.4303 -1.2515 -1.5075 + 1776TIP3 H227348 7.235 0.395 8.679 0.1501 -0.0346 0.7685 + 1777TIP3 OH227349 5.962 2.928 8.019 0.1689 0.0936 -0.1208 + 1777TIP3 H127350 5.953 3.020 8.043 0.4535 -0.3294 1.7998 + 1777TIP3 H227351 5.877 2.889 8.040 0.1751 -0.1636 -0.5540 + 1778TIP3 OH227352 6.816 3.047 1.517 0.2719 0.2928 0.1676 + 1778TIP3 H127353 6.855 3.079 1.598 -0.1149 -0.1931 0.5499 + 1778TIP3 H227354 6.861 3.096 1.448 0.1804 1.1513 0.6977 + 1779TIP3 OH227355 2.121 2.499 2.976 0.0553 -0.1304 0.3981 + 1779TIP3 H127356 2.089 2.409 2.980 0.1698 -0.2070 -0.4233 + 1779TIP3 H227357 2.098 2.529 2.888 -0.3862 0.7923 0.8174 + 1780TIP3 OH227358 0.333 5.149 7.378 -0.5163 0.3500 -0.6743 + 1780TIP3 H127359 0.338 5.215 7.447 0.8732 1.4911 -1.7980 + 1780TIP3 H227360 0.319 5.200 7.298 -1.6112 -0.9062 -1.3153 + 1781TIP3 OH227361 2.833 4.476 0.590 -0.3830 -0.0050 0.8064 + 1781TIP3 H127362 2.871 4.398 0.549 -0.2732 1.2822 -1.7180 + 1781TIP3 H227363 2.739 4.461 0.589 -0.4101 0.2169 -0.4040 + 1782TIP3 OH227364 4.862 5.441 2.750 -0.4074 0.1918 -0.3065 + 1782TIP3 H127365 4.863 5.384 2.673 0.0348 -0.3687 0.1137 + 1782TIP3 H227366 4.951 5.475 2.756 -0.0479 -0.9052 0.7971 + 1783TIP3 OH227367 2.203 0.695 0.252 -0.1209 0.0261 -0.7390 + 1783TIP3 H127368 2.278 0.647 0.289 -0.4467 0.1598 0.1003 + 1783TIP3 H227369 2.199 0.665 0.161 0.3733 -0.6975 -0.5342 + 1784TIP3 OH227370 7.388 6.595 8.825 -0.2060 0.2880 0.1388 + 1784TIP3 H127371 7.416 6.510 8.860 0.9737 1.0650 1.1948 + 1784TIP3 H227372 7.467 6.631 8.784 -0.8025 0.7072 -0.6810 + 1785TIP3 OH227373 7.022 1.858 0.806 0.5730 -0.0033 -0.5437 + 1785TIP3 H127374 7.053 1.821 0.889 0.9635 -0.9783 -1.1165 + 1785TIP3 H227375 7.089 1.835 0.743 -0.5467 -0.7805 -1.4871 + 1786TIP3 OH227376 3.868 1.602 1.942 0.5315 -0.6795 -0.3350 + 1786TIP3 H127377 3.919 1.526 1.972 1.3240 -0.4553 -1.0672 + 1786TIP3 H227378 3.855 1.587 1.849 1.0594 0.2782 -0.5761 + 1787TIP3 OH227379 4.172 2.612 0.955 -0.4913 0.4863 0.3741 + 1787TIP3 H127380 4.168 2.607 1.051 -1.2563 1.6429 0.4153 + 1787TIP3 H227381 4.166 2.705 0.935 -0.7811 0.2285 -0.8204 + 1788TIP3 OH227382 5.839 0.216 8.069 0.3767 -0.2519 -0.6064 + 1788TIP3 H127383 5.768 0.219 8.133 -0.1614 -1.1703 -1.1325 + 1788TIP3 H227384 5.892 0.293 8.088 -0.1099 -0.1869 0.5454 + 1789TIP3 OH227385 0.179 5.688 8.014 -0.4350 -0.2746 -0.6024 + 1789TIP3 H127386 0.087 5.691 8.041 0.3329 1.4018 2.2425 + 1789TIP3 H227387 0.199 5.594 8.009 -1.7042 -0.6809 1.1389 + 1790TIP3 OH227388 4.147 2.439 2.766 -0.4090 0.5602 0.2738 + 1790TIP3 H127389 4.239 2.451 2.741 -0.4882 1.2250 0.2889 + 1790TIP3 H227390 4.146 2.358 2.817 0.2150 0.6891 0.4947 + 1791TIP3 OH227391 0.024 1.340 9.956 0.2654 0.9214 -0.4649 + 1791TIP3 H127392 0.110 1.350 9.997 -1.0045 2.1639 2.1358 + 1791TIP3 H227393 0.015 1.246 9.939 1.0489 0.3726 1.8717 + 1792TIP3 OH227394 6.363 3.295 0.966 -0.3738 -0.3309 0.1285 + 1792TIP3 H127395 6.393 3.258 0.883 0.9851 -0.9958 0.8894 + 1792TIP3 H227396 6.293 3.236 0.995 -1.6267 0.5205 -1.0467 + 1793TIP3 OH227397 4.899 5.526 9.583 0.4349 0.3559 0.4272 + 1793TIP3 H127398 4.869 5.457 9.642 -1.6704 0.6839 -0.1671 + 1793TIP3 H227399 4.989 5.544 9.610 1.0280 -2.4813 0.7226 + 1794TIP3 OH227400 7.128 3.542 8.810 0.1124 -0.3136 -0.3346 + 1794TIP3 H127401 7.167 3.580 8.889 -0.5281 -2.0079 0.8571 + 1794TIP3 H227402 7.145 3.448 8.818 -0.3382 -0.5676 -2.0240 + 1795TIP3 OH227403 5.105 2.925 1.506 -0.1367 0.9960 0.6764 + 1795TIP3 H127404 5.043 2.869 1.459 0.4991 0.2039 0.7595 + 1795TIP3 H227405 5.179 2.934 1.446 -0.9776 3.3198 -0.1363 + 1796TIP3 OH227406 4.671 5.361 7.953 -0.7175 0.0410 -0.6146 + 1796TIP3 H127407 4.576 5.365 7.945 -0.8959 -2.0819 0.0098 + 1796TIP3 H227408 4.697 5.453 7.965 -2.7873 0.5433 0.5266 + 1797TIP3 OH227409 2.837 6.348 1.567 0.6057 -0.2428 -0.0313 + 1797TIP3 H127410 2.745 6.321 1.566 0.3547 0.5332 0.7635 + 1797TIP3 H227411 2.871 6.319 1.482 -0.6923 0.5711 -0.8673 + 1798TIP3 OH227412 6.994 1.568 2.741 -0.4844 0.4711 -0.4135 + 1798TIP3 H127413 7.081 1.537 2.765 -0.8477 -0.7325 -0.5925 + 1798TIP3 H227414 6.995 1.661 2.763 0.1941 0.0702 1.4921 + 1799TIP3 OH227415 5.432 6.746 0.552 -0.5499 -0.0282 0.2444 + 1799TIP3 H127416 5.440 6.840 0.569 -1.9448 0.0980 0.3456 + 1799TIP3 H227417 5.350 6.737 0.503 -1.5137 -1.3804 1.9911 + 1800TIP3 OH227418 1.187 7.448 7.788 -0.0064 -0.8233 -0.0958 + 1800TIP3 H127419 1.173 7.527 7.842 1.7602 -0.4463 -0.1377 + 1800TIP3 H227420 1.127 7.383 7.826 0.2903 -0.2046 1.5511 + 1801TIP3 OH227421 2.337 5.169 1.956 0.8892 0.1081 -0.1722 + 1801TIP3 H127422 2.273 5.111 1.914 0.2321 -0.2425 1.2220 + 1801TIP3 H227423 2.286 5.245 1.983 0.5488 -0.9611 2.5899 + 1802TIP3 OH227424 6.176 1.709 9.510 -0.3232 0.2029 -0.0133 + 1802TIP3 H127425 6.217 1.732 9.593 0.3355 0.6708 -0.4621 + 1802TIP3 H227426 6.207 1.775 9.448 0.4920 -1.0546 -1.0058 + 1803TIP3 OH227427 5.746 0.597 8.482 0.2106 -0.0290 0.4220 + 1803TIP3 H127428 5.674 0.658 8.497 0.9734 0.9304 0.2913 + 1803TIP3 H227429 5.712 0.534 8.418 -0.3533 0.7125 -0.0172 + 1804TIP3 OH227430 4.259 5.228 9.662 -0.6356 0.9885 -0.3434 + 1804TIP3 H127431 4.329 5.168 9.636 -2.1704 -1.5490 1.0292 + 1804TIP3 H227432 4.270 5.304 9.604 2.8116 0.4387 -0.6110 + 1805TIP3 OH227433 5.206 7.471 8.851 0.5981 0.5050 -0.5638 + 1805TIP3 H127434 5.272 7.472 8.781 0.7505 0.1350 -0.4230 + 1805TIP3 H227435 5.186 7.378 8.864 1.0874 0.5225 0.3780 + 1806TIP3 OH227436 2.594 5.135 2.617 0.2614 0.3605 0.0411 + 1806TIP3 H127437 2.541 5.184 2.679 0.0171 -1.2165 1.1325 + 1806TIP3 H227438 2.682 5.171 2.626 -0.0772 1.1709 0.1717 + 1807TIP3 OH227439 5.619 7.322 9.703 -0.4659 -1.1834 -0.4121 + 1807TIP3 H127440 5.633 7.415 9.720 -0.4608 -1.3851 0.7261 + 1807TIP3 H227441 5.682 7.277 9.760 -2.1529 -1.9509 0.9131 + 1808TIP3 OH227442 5.250 3.823 1.476 -0.2985 0.3270 0.4130 + 1808TIP3 H127443 5.226 3.740 1.435 1.0517 0.7017 -1.2391 + 1808TIP3 H227444 5.284 3.798 1.562 1.2800 -1.0131 -0.5367 + 1809TIP3 OH227445 2.132 2.456 1.147 0.0056 -0.6012 -0.0763 + 1809TIP3 H127446 2.051 2.479 1.192 0.1232 -1.4927 0.6224 + 1809TIP3 H227447 2.197 2.448 1.217 1.0821 1.5443 -0.7465 + 1810TIP3 OH227448 3.591 6.220 7.960 0.1330 -0.6076 0.2417 + 1810TIP3 H127449 3.505 6.192 7.991 1.7491 -4.6206 1.6894 + 1810TIP3 H227450 3.573 6.260 7.875 -3.1226 -1.5023 0.3628 + 1811TIP3 OH227451 1.647 4.179 9.660 0.2265 -0.3932 -0.0367 + 1811TIP3 H127452 1.615 4.147 9.575 -0.5163 -1.0990 0.4940 + 1811TIP3 H227453 1.588 4.140 9.724 1.5002 -0.8333 0.9096 + 1812TIP3 OH227454 2.457 6.239 0.859 0.6358 0.5312 -0.2036 + 1812TIP3 H127455 2.397 6.241 0.933 -0.2471 0.2375 -0.9049 + 1812TIP3 H227456 2.522 6.306 0.879 -0.3058 1.3258 0.2474 + 1813TIP3 OH227457 0.819 2.747 1.017 0.0625 0.6981 0.3198 + 1813TIP3 H127458 0.879 2.787 1.080 -1.0411 1.4767 0.9326 + 1813TIP3 H227459 0.732 2.772 1.049 -0.6832 -1.9466 0.5402 + 1814TIP3 OH227460 7.374 4.773 8.947 0.1193 0.0860 0.8666 + 1814TIP3 H127461 7.339 4.686 8.925 1.9280 -0.1217 -1.5736 + 1814TIP3 H227462 7.307 4.834 8.917 -0.5955 -0.4208 1.4044 + 1815TIP3 OH227463 6.043 0.313 8.601 -0.0216 -0.1406 0.0520 + 1815TIP3 H127464 5.952 0.285 8.615 0.1016 -0.6858 -0.2124 + 1815TIP3 H227465 6.049 0.397 8.647 -1.3287 1.1217 -1.8934 + 1816TIP3 OH227466 7.545 3.920 2.738 0.0469 0.2563 0.2565 + 1816TIP3 H127467 7.541 3.844 2.680 0.9668 0.4920 -0.1420 + 1816TIP3 H227468 7.636 3.950 2.731 0.0832 0.4939 1.5678 + 1817TIP3 OH227469 1.926 2.762 9.275 -0.7326 0.0738 0.0865 + 1817TIP3 H127470 1.961 2.848 9.252 -0.3840 -0.0220 0.2546 + 1817TIP3 H227471 1.888 2.730 9.193 -1.2148 0.5512 0.1193 + 1818TIP3 OH227472 1.521 6.920 1.049 0.0917 -0.0473 -0.1521 + 1818TIP3 H127473 1.570 6.902 1.130 -0.1818 -1.3830 -0.2503 + 1818TIP3 H227474 1.584 6.904 0.979 -0.2570 -1.0149 -0.2559 + 1819TIP3 OH227475 7.588 1.169 1.682 0.2083 -0.2965 0.5487 + 1819TIP3 H127476 7.563 1.260 1.696 1.4132 0.2490 -0.5959 + 1819TIP3 H227477 7.671 1.160 1.729 1.3233 -0.0809 -1.2896 + 1820TIP3 OH227478 7.032 5.162 1.200 -0.4333 0.3309 0.3914 + 1820TIP3 H127479 7.092 5.109 1.251 -1.5897 -1.5291 -0.0882 + 1820TIP3 H227480 7.076 5.176 1.117 0.6183 1.6916 1.1327 + 1821TIP3 OH227481 3.243 5.600 1.971 0.0872 -0.1932 0.3533 + 1821TIP3 H127482 3.247 5.507 1.952 -0.3380 -0.4351 1.3711 + 1821TIP3 H227483 3.313 5.616 2.034 -0.7126 -0.1173 1.2548 + 1822TIP3 OH227484 2.749 5.185 1.735 0.5470 0.9962 0.6237 + 1822TIP3 H127485 2.752 5.124 1.662 -2.3505 0.9442 0.4403 + 1822TIP3 H227486 2.803 5.144 1.803 -1.5237 -2.0268 0.6235 + 1823TIP3 OH227487 4.087 4.540 7.296 0.5005 0.4809 -0.0029 + 1823TIP3 H127488 4.152 4.600 7.260 -0.4921 0.6395 -1.6220 + 1823TIP3 H227489 4.028 4.521 7.223 -3.4402 3.1553 2.1559 + 1824TIP3 OH227490 5.370 2.815 8.856 -0.1953 0.4263 0.6591 + 1824TIP3 H127491 5.299 2.818 8.921 -1.6347 1.2323 -0.8802 + 1824TIP3 H227492 5.347 2.742 8.799 0.5187 0.3429 0.4696 + 1825TIP3 OH227493 5.118 5.426 8.832 -0.2425 -0.0339 0.3824 + 1825TIP3 H127494 5.071 5.361 8.884 0.0618 0.5518 1.4190 + 1825TIP3 H227495 5.199 5.442 8.880 0.3480 0.0540 -0.6105 + 1826TIP3 OH227496 1.273 1.744 9.012 0.0213 0.3726 0.1529 + 1826TIP3 H127497 1.258 1.749 9.107 -0.3152 -1.6096 0.2571 + 1826TIP3 H227498 1.361 1.706 9.004 0.0659 0.5799 -0.3269 + 1827TIP3 OH227499 3.434 6.313 2.983 0.2614 0.1313 -0.7608 + 1827TIP3 H127500 3.508 6.288 3.038 0.1792 0.5041 -0.4753 + 1827TIP3 H227501 3.391 6.384 3.031 0.4223 0.7386 -1.4988 + 1828TIP3 OH227502 2.397 6.090 0.343 0.1902 -0.8825 -0.4560 + 1828TIP3 H127503 2.316 6.102 0.293 -1.3978 -2.9793 1.3903 + 1828TIP3 H227504 2.381 6.137 0.425 2.0326 0.9850 -1.0645 + 1829TIP3 OH227505 0.383 1.224 9.562 -0.1183 -0.3692 -0.1615 + 1829TIP3 H127506 0.348 1.135 9.550 1.8116 -1.3770 1.2752 + 1829TIP3 H227507 0.452 1.231 9.497 -1.3676 0.7785 -1.4379 + 1830TIP3 OH227508 0.709 5.108 1.072 -0.2150 -0.5740 0.0182 + 1830TIP3 H127509 0.698 5.076 1.162 1.2008 -0.9424 0.0893 + 1830TIP3 H227510 0.797 5.145 1.071 0.4750 -2.1026 -1.6401 + 1831TIP3 OH227511 3.424 4.460 1.595 -0.0774 -0.7597 -0.6976 + 1831TIP3 H127512 3.477 4.532 1.628 -0.7820 -0.0556 -1.0642 + 1831TIP3 H227513 3.439 4.460 1.501 1.7266 -2.6009 -0.4819 + 1832TIP3 OH227514 3.753 2.628 7.991 -0.1516 -0.0207 -0.2968 + 1832TIP3 H127515 3.745 2.534 7.976 -1.6919 -0.6744 3.5342 + 1832TIP3 H227516 3.782 2.636 8.081 2.7265 3.2792 -1.3027 + 1833TIP3 OH227517 6.163 5.111 9.468 -0.0905 -0.0389 -0.2869 + 1833TIP3 H127518 6.112 5.150 9.397 1.8185 2.4272 -0.4429 + 1833TIP3 H227519 6.107 5.116 9.545 -0.9209 0.4744 -0.9175 + 1834TIP3 OH227520 1.642 0.117 9.115 0.2178 -0.2461 0.2077 + 1834TIP3 H127521 1.710 0.157 9.169 1.4436 -0.3163 -1.2239 + 1834TIP3 H227522 1.684 0.100 9.031 -1.9719 1.1160 -1.2717 + 1835TIP3 OH227523 0.489 0.147 9.700 0.5698 0.6854 0.0656 + 1835TIP3 H127524 0.560 0.198 9.661 -0.3461 0.6455 -1.7532 + 1835TIP3 H227525 0.438 0.210 9.750 1.0706 0.9802 0.2138 + 1836TIP3 OH227526 1.568 4.453 1.237 0.1703 -0.3561 -0.0719 + 1836TIP3 H127527 1.519 4.391 1.183 0.7727 -1.0525 0.1647 + 1836TIP3 H227528 1.579 4.409 1.321 0.2150 0.2640 0.2563 + 1837TIP3 OH227529 1.548 0.443 8.730 -0.4006 0.8508 -0.5381 + 1837TIP3 H127530 1.547 0.526 8.683 2.3330 0.5396 -1.3323 + 1837TIP3 H227531 1.578 0.379 8.665 2.3896 0.1981 1.1788 + 1838TIP3 OH227532 1.638 0.123 0.328 0.1267 0.6419 0.2993 + 1838TIP3 H127533 1.628 0.218 0.337 0.5117 0.8456 -1.1760 + 1838TIP3 H227534 1.731 0.107 0.342 0.6865 0.9302 -2.4428 + 1839TIP3 OH227535 0.341 6.905 8.272 0.5786 0.1525 -0.0696 + 1839TIP3 H127536 0.275 6.839 8.295 1.3237 -0.6122 -0.0692 + 1839TIP3 H227537 0.298 6.961 8.208 -0.4072 0.2800 0.6705 + 1840TIP3 OH227538 1.571 2.902 3.082 0.1470 -0.5991 0.3665 + 1840TIP3 H127539 1.516 2.933 3.155 -1.6256 -1.9301 -0.3237 + 1840TIP3 H227540 1.660 2.925 3.108 -0.4420 -0.7768 2.8388 + 1841TIP3 OH227541 4.195 0.904 9.099 0.3055 0.4824 0.0840 + 1841TIP3 H127542 4.197 0.921 9.004 -0.7853 2.3968 0.3391 + 1841TIP3 H227543 4.135 0.971 9.133 0.1112 -0.6333 2.0487 + 1842TIP3 OH227544 2.282 2.035 9.433 0.2959 0.6052 0.3449 + 1842TIP3 H127545 2.324 1.963 9.480 0.1484 -0.1714 -0.6743 + 1842TIP3 H227546 2.197 2.000 9.407 0.5709 0.8382 -0.9140 + 1843TIP3 OH227547 3.695 2.355 2.115 -0.0946 0.3622 -0.4282 + 1843TIP3 H127548 3.689 2.357 2.019 -2.7212 2.9454 -0.3600 + 1843TIP3 H227549 3.637 2.426 2.144 -2.0580 -2.4297 3.2305 + 1844TIP3 OH227550 0.946 6.812 8.389 -0.8105 0.1222 0.0201 + 1844TIP3 H127551 0.892 6.885 8.419 -1.6938 -0.2250 -0.6942 + 1844TIP3 H227552 0.937 6.813 8.294 -1.5698 -1.4665 0.0449 + 1845TIP3 OH227553 3.504 5.082 7.454 0.1634 0.0633 -0.0806 + 1845TIP3 H127554 3.424 5.035 7.479 0.1335 -0.2491 -0.7433 + 1845TIP3 H227555 3.533 5.039 7.374 0.4870 0.7727 -0.3526 + 1846TIP3 OH227556 0.944 1.079 9.419 0.2271 0.3415 0.2035 + 1846TIP3 H127557 0.933 1.013 9.488 -1.5812 -1.0669 -1.3109 + 1846TIP3 H227558 0.963 1.027 9.340 -2.7652 1.4308 -1.3645 + 1847TIP3 OH227559 3.181 2.536 3.342 0.2763 -0.1531 1.1313 + 1847TIP3 H127560 3.215 2.495 3.422 -0.0642 -1.5915 0.5760 + 1847TIP3 H227561 3.118 2.473 3.308 0.8043 0.1857 -0.5624 + 1848TIP3 OH227562 1.489 6.873 9.800 0.2366 -0.0662 0.4175 + 1848TIP3 H127563 1.435 6.822 9.739 1.5625 -0.5969 -0.3775 + 1848TIP3 H227564 1.488 6.823 9.881 1.3027 -1.2740 -0.2739 + 1849TIP3 OH227565 0.615 0.343 3.642 -0.0381 0.1726 -0.0311 + 1849TIP3 H127566 0.578 0.343 3.730 0.0569 -1.3968 0.0489 + 1849TIP3 H227567 0.700 0.385 3.652 0.2300 -0.5223 0.7645 + 1850TIP3 OH227568 4.042 0.740 0.551 0.4771 0.6361 0.6509 + 1850TIP3 H127569 3.962 0.792 0.542 0.3632 0.1107 -1.8963 + 1850TIP3 H227570 4.013 0.659 0.593 -0.5024 0.1518 -0.8919 + 1851TIP3 OH227571 7.336 6.390 1.061 -0.2022 0.1831 -0.6915 + 1851TIP3 H127572 7.381 6.359 0.982 3.1725 2.7618 -0.0055 + 1851TIP3 H227573 7.351 6.321 1.126 0.1615 -0.3328 -1.3070 + 1852TIP3 OH227574 3.711 4.263 1.668 0.2722 -0.2172 -0.0584 + 1852TIP3 H127575 3.770 4.192 1.641 0.6716 -0.6390 1.7771 + 1852TIP3 H227576 3.624 4.226 1.660 0.4439 -0.6970 0.2194 + 1853TIP3 OH227577 4.755 7.540 2.866 -0.0167 -0.4120 -0.0898 + 1853TIP3 H127578 4.830 7.592 2.838 -0.2644 -0.6906 -1.3369 + 1853TIP3 H227579 4.700 7.601 2.916 -0.2606 0.5263 -1.4465 + 1854TIP3 OH227580 7.562 0.824 9.629 -0.0051 0.0374 -0.2934 + 1854TIP3 H127581 7.513 0.785 9.556 -0.8356 2.2023 -0.9775 + 1854TIP3 H227582 7.653 0.820 9.600 -0.2354 0.0617 -1.0638 + 1855TIP3 OH227583 0.077 6.691 8.634 -0.1464 -0.1521 -0.0482 + 1855TIP3 H127584 0.084 6.707 8.729 -0.6878 -0.4558 0.0471 + 1855TIP3 H227585 0.167 6.673 8.607 0.2611 1.4758 0.1122 + 1856TIP3 OH227586 0.780 1.607 1.144 0.5460 -0.1704 -0.1405 + 1856TIP3 H127587 0.832 1.564 1.211 0.1567 -0.4073 0.0146 + 1856TIP3 H227588 0.803 1.700 1.150 -0.0703 -0.0719 0.8585 + 1857TIP3 OH227589 3.823 0.669 8.573 -0.0141 -0.3178 -0.1880 + 1857TIP3 H127590 3.781 0.698 8.492 -0.6082 2.0779 0.8653 + 1857TIP3 H227591 3.751 0.646 8.631 0.1257 1.5331 0.8245 + 1858TIP3 OH227592 1.213 6.446 0.085 -0.1343 0.7553 -0.3904 + 1858TIP3 H127593 1.158 6.522 0.066 0.1701 0.8453 -0.9276 + 1858TIP3 H227594 1.166 6.372 0.047 1.3020 1.1423 -3.2306 + 1859TIP3 OH227595 5.202 4.581 0.546 0.1588 -0.4982 -0.0044 + 1859TIP3 H127596 5.262 4.510 0.569 2.0423 1.0975 0.2777 + 1859TIP3 H227597 5.206 4.585 0.451 -0.0453 -0.8276 -0.0297 + 1860TIP3 OH227598 2.761 4.174 9.139 -0.0210 -0.7047 -0.9049 + 1860TIP3 H127599 2.686 4.175 9.200 -1.0705 -0.0194 -2.1422 + 1860TIP3 H227600 2.767 4.083 9.110 -0.4567 -0.7438 -0.8828 + 1861TIP3 OH227601 4.298 4.722 2.020 -0.1369 0.2006 0.4681 + 1861TIP3 H127602 4.361 4.793 2.018 -0.8240 0.7940 -0.3914 + 1861TIP3 H227603 4.333 4.661 2.085 1.2792 0.5460 0.0540 + 1862TIP3 OH227604 3.172 7.097 0.551 -0.1260 -0.7215 0.1089 + 1862TIP3 H127605 3.216 7.050 0.481 1.1507 0.5600 0.0066 + 1862TIP3 H227606 3.158 7.185 0.516 0.2358 -0.1575 1.3107 + 1863TIP3 OH227607 3.890 0.462 9.287 -0.3947 0.0120 0.3743 + 1863TIP3 H127608 3.887 0.549 9.248 1.1685 0.4584 1.1450 + 1863TIP3 H227609 3.954 0.414 9.235 -0.7704 -0.4706 0.3479 + 1864TIP3 OH227610 1.185 0.360 9.858 -0.0156 0.1225 0.2523 + 1864TIP3 H127611 1.134 0.335 9.935 1.7455 1.6027 2.0212 + 1864TIP3 H227612 1.244 0.286 9.843 -1.8768 -1.1542 -1.1723 + 1865TIP3 OH227613 0.479 4.343 9.639 0.0721 0.9359 -0.2572 + 1865TIP3 H127614 0.536 4.339 9.716 -1.0491 0.6327 0.5843 + 1865TIP3 H227615 0.463 4.251 9.617 1.8938 0.9764 -2.0551 + 1866TIP3 OH227616 1.806 4.413 7.092 -0.2494 0.0802 0.2539 + 1866TIP3 H127617 1.737 4.369 7.043 -0.1993 -0.7023 0.8686 + 1866TIP3 H227618 1.797 4.506 7.068 -1.4789 -0.0094 0.2966 + 1867TIP3 OH227619 2.791 0.274 1.270 -0.0692 0.6803 -0.4266 + 1867TIP3 H127620 2.834 0.195 1.303 0.5049 -0.1553 -2.9370 + 1867TIP3 H227621 2.851 0.345 1.292 -0.0584 0.2893 0.8870 + 1868TIP3 OH227622 4.959 1.282 8.204 -0.0586 0.5587 0.3069 + 1868TIP3 H127623 4.924 1.357 8.252 -2.2651 0.0888 -0.4116 + 1868TIP3 H227624 4.894 1.213 8.219 2.1751 -1.4493 1.4398 + 1869TIP3 OH227625 1.886 5.640 0.264 -0.1349 -0.0954 0.2548 + 1869TIP3 H127626 1.955 5.696 0.302 0.3267 1.1882 -2.2677 + 1869TIP3 H227627 1.805 5.690 0.277 -0.1775 -0.2773 0.7017 + 1870TIP3 OH227628 1.633 1.435 0.666 0.3682 -0.2921 0.1967 + 1870TIP3 H127629 1.690 1.367 0.703 1.1120 0.6648 0.8771 + 1870TIP3 H227630 1.596 1.395 0.588 -1.3110 -2.4464 1.9660 + 1871TIP3 OH227631 2.194 4.552 0.347 -0.1885 -0.5535 -0.2859 + 1871TIP3 H127632 2.155 4.509 0.270 0.3784 -2.5138 0.4658 + 1871TIP3 H227633 2.125 4.609 0.380 -0.9245 -0.7459 -1.4439 + 1872TIP3 OH227634 6.987 0.174 8.571 0.1088 -0.0520 0.4504 + 1872TIP3 H127635 6.997 0.161 8.476 0.2430 -0.8646 0.5731 + 1872TIP3 H227636 7.038 0.104 8.611 -1.1008 -0.5890 1.1150 + 1873TIP3 OH227637 5.769 6.505 8.763 0.3821 -0.7543 0.2554 + 1873TIP3 H127638 5.853 6.532 8.726 1.9258 -3.4074 1.4902 + 1873TIP3 H227639 5.718 6.476 8.688 -0.0855 2.1700 -0.6905 + 1874TIP3 OH227640 5.324 4.505 9.478 -0.0682 -0.4670 0.1510 + 1874TIP3 H127641 5.348 4.528 9.567 -2.9816 -2.5946 1.6850 + 1874TIP3 H227642 5.298 4.587 9.437 1.3669 0.5491 1.1939 + 1875TIP3 OH227643 5.198 5.666 7.183 0.1555 -0.2166 0.3001 + 1875TIP3 H127644 5.181 5.728 7.112 -1.0041 -1.5859 -0.6819 + 1875TIP3 H227645 5.121 5.674 7.240 0.6847 0.2602 0.9738 + 1876TIP3 OH227646 5.372 3.086 7.149 -0.2656 0.0712 -0.0562 + 1876TIP3 H127647 5.419 3.164 7.119 -1.7016 0.7105 -0.7535 + 1876TIP3 H227648 5.330 3.113 7.231 0.9513 -0.6583 0.8457 + 1877TIP3 OH227649 2.171 0.731 1.418 0.3026 -0.5088 -0.0849 + 1877TIP3 H127650 2.134 0.727 1.506 -1.2711 -0.8169 -0.7396 + 1877TIP3 H227651 2.107 0.781 1.367 2.0038 1.1993 -0.6834 + 1878TIP3 OH227652 4.105 3.130 1.107 0.0684 0.1510 -0.0602 + 1878TIP3 H127653 4.044 3.076 1.057 0.8114 -0.3213 -0.4712 + 1878TIP3 H227654 4.084 3.220 1.080 -0.4513 -0.0061 -0.1877 + 1879TIP3 OH227655 0.154 3.569 1.292 -0.1532 0.1651 -0.5792 + 1879TIP3 H127656 0.141 3.637 1.358 0.4554 0.5048 -0.8076 + 1879TIP3 H227657 0.215 3.507 1.333 2.8656 2.0288 -1.9628 + 1880TIP3 OH227658 0.310 2.270 7.645 0.0777 0.2483 0.0806 + 1880TIP3 H127659 0.323 2.175 7.643 0.3726 0.2864 0.2292 + 1880TIP3 H227660 0.230 2.284 7.593 -0.4865 -0.1675 0.8094 + 1881TIP3 OH227661 4.589 0.080 0.859 -0.3950 0.1031 0.1513 + 1881TIP3 H127662 4.592 0.065 0.764 0.2096 0.8727 0.0414 + 1881TIP3 H227663 4.528 0.014 0.891 -1.2150 0.3197 -0.8791 + 1882TIP3 OH227664 2.047 3.556 7.738 0.9782 0.4654 0.0207 + 1882TIP3 H127665 1.954 3.576 7.728 0.6880 0.3969 2.1458 + 1882TIP3 H227666 2.091 3.611 7.673 -0.5397 0.2726 -1.2352 + 1883TIP3 OH227667 4.396 2.129 2.598 -0.1549 0.0909 0.3579 + 1883TIP3 H127668 4.379 2.120 2.691 0.9307 1.4770 0.7111 + 1883TIP3 H227669 4.424 2.219 2.586 0.0869 -0.1541 -1.2631 + 1884TIP3 OH227670 3.971 1.008 9.718 0.4526 -0.1898 -0.2641 + 1884TIP3 H127671 3.941 0.933 9.769 0.3586 0.4767 0.6922 + 1884TIP3 H227672 3.999 0.971 9.635 0.8093 -1.3426 0.3456 + 1885TIP3 OH227673 0.592 4.109 0.331 0.0663 0.0748 0.5752 + 1885TIP3 H127674 0.600 4.172 0.402 -1.0648 -1.0532 1.7505 + 1885TIP3 H227675 0.498 4.092 0.325 0.2142 -0.3862 -0.7297 + 1886TIP3 OH227676 6.322 5.118 0.401 -0.0618 0.6437 0.0940 + 1886TIP3 H127677 6.345 5.038 0.354 -0.0663 2.2225 -2.9227 + 1886TIP3 H227678 6.235 5.101 0.436 -0.3911 -0.4526 -1.1665 + 1887TIP3 OH227679 5.105 0.062 7.491 -0.2181 -0.3567 0.0405 + 1887TIP3 H127680 5.195 0.092 7.476 -0.5436 -0.4063 -2.4109 + 1887TIP3 H227681 5.097 -0.017 7.437 -1.8711 -0.0570 -0.2131 + 1888TIP3 OH227682 5.663 6.494 1.515 0.1239 -0.5455 0.1917 + 1888TIP3 H127683 5.755 6.474 1.499 0.2333 0.3910 -0.4854 + 1888TIP3 H227684 5.645 6.459 1.602 1.4196 0.2296 0.7944 + 1889TIP3 OH227685 6.948 1.763 1.515 -0.1242 -0.0952 -0.7698 + 1889TIP3 H127686 6.926 1.749 1.423 2.4913 -1.4026 -1.2774 + 1889TIP3 H227687 7.008 1.838 1.513 -2.6482 2.1350 0.3508 + 1890TIP3 OH227688 2.917 6.404 7.804 -0.6272 -0.2579 -0.2435 + 1890TIP3 H127689 2.992 6.348 7.825 -1.0172 -0.4508 0.6671 + 1890TIP3 H227690 2.940 6.490 7.840 -1.5283 -0.7222 1.5192 + 1891TIP3 OH227691 7.277 1.346 2.255 -0.1063 0.1386 0.7498 + 1891TIP3 H127692 7.355 1.402 2.260 -1.5802 2.3012 0.7463 + 1891TIP3 H227693 7.224 1.372 2.330 -1.2459 -0.5915 0.2203 + 1892TIP3 OH227694 4.683 1.054 1.189 0.4583 -0.0889 0.1668 + 1892TIP3 H127695 4.726 1.043 1.274 -0.9159 -2.8990 0.6161 + 1892TIP3 H227696 4.696 0.970 1.145 1.1444 1.2781 -2.4759 + 1893TIP3 OH227697 1.886 3.976 0.343 -0.0256 -0.2743 0.1358 + 1893TIP3 H127698 1.952 4.027 0.295 -0.0638 -0.0133 0.3545 + 1893TIP3 H227699 1.882 4.019 0.429 0.1984 -0.8660 0.4448 + 1894TIP3 OH227700 1.311 6.349 7.820 0.1940 0.1552 -0.6928 + 1894TIP3 H127701 1.242 6.413 7.831 0.3551 0.4742 -1.4693 + 1894TIP3 H227702 1.392 6.400 7.821 0.3926 -0.1616 -0.2437 + 1895TIP3 OH227703 4.122 5.114 7.010 0.6459 -0.1250 0.0297 + 1895TIP3 H127704 4.133 5.204 6.980 0.2698 0.1288 0.6286 + 1895TIP3 H227705 4.059 5.121 7.082 0.1463 -0.9372 -0.3115 + 1896TIP3 OH227706 4.201 0.246 7.560 0.1918 0.0204 0.5279 + 1896TIP3 H127707 4.217 0.334 7.526 -0.4696 1.5279 3.7210 + 1896TIP3 H227708 4.113 0.224 7.528 0.9759 -0.2476 -1.6059 + 1897TIP3 OH227709 6.600 4.079 7.735 -0.6679 0.4118 0.3449 + 1897TIP3 H127710 6.587 4.028 7.815 -1.1944 -0.0309 -0.0135 + 1897TIP3 H227711 6.571 4.167 7.758 -1.4342 0.1377 0.4616 + 1898TIP3 OH227712 2.039 0.615 2.606 0.2002 -0.2118 -0.1988 + 1898TIP3 H127713 2.098 0.581 2.673 0.2560 -2.4972 -1.3005 + 1898TIP3 H227714 2.029 0.708 2.627 1.2439 -0.5713 2.1626 + 1899TIP3 OH227715 2.541 1.960 8.775 0.2537 0.4157 -0.3542 + 1899TIP3 H127716 2.520 2.050 8.799 -3.5282 -0.4277 -0.0170 + 1899TIP3 H227717 2.580 1.923 8.854 -0.6491 1.0313 0.4017 + 1900TIP3 OH227718 4.715 6.651 2.796 -0.1285 0.0420 0.0315 + 1900TIP3 H127719 4.739 6.559 2.790 3.7093 0.8782 0.3349 + 1900TIP3 H227720 4.713 6.681 2.705 -3.4862 -0.6492 -0.2553 + 1901TIP3 OH227721 2.337 2.148 8.082 0.3911 -0.8066 -0.5531 + 1901TIP3 H127722 2.412 2.153 8.142 2.1798 -0.4289 -2.6829 + 1901TIP3 H227723 2.279 2.084 8.122 1.4338 -0.5199 1.6017 + 1902TIP3 OH227724 2.374 3.062 2.739 0.5371 -0.1354 0.3137 + 1902TIP3 H127725 2.426 3.135 2.771 2.0762 -0.8782 -0.3925 + 1902TIP3 H227726 2.424 2.984 2.764 0.2921 -0.8320 -1.2294 + 1903TIP3 OH227727 6.934 0.713 7.600 -0.1638 1.0338 0.3526 + 1903TIP3 H127728 6.931 0.718 7.695 1.6114 -0.3741 0.5526 + 1903TIP3 H227729 6.865 0.772 7.570 -0.1645 2.2073 2.4801 + 1904TIP3 OH227730 3.489 3.301 6.646 -0.1350 -0.7592 -0.7477 + 1904TIP3 H127731 3.559 3.357 6.614 0.2017 -1.5369 -1.4193 + 1904TIP3 H227732 3.417 3.314 6.584 -1.0694 0.9650 0.6233 + 1905TIP3 OH227733 3.826 2.175 9.621 -0.1723 0.0507 -0.0405 + 1905TIP3 H127734 3.851 2.196 9.531 2.4977 -0.7543 0.4314 + 1905TIP3 H227735 3.885 2.105 9.647 -1.2957 -0.1715 2.1576 + 1906TIP3 OH227736 6.374 3.518 6.916 0.3260 0.2001 0.3719 + 1906TIP3 H127737 6.423 3.515 6.998 2.2778 -1.0040 -0.7462 + 1906TIP3 H227738 6.357 3.426 6.895 -1.3536 0.5432 0.0728 + 1907TIP3 OH227739 6.006 4.851 2.094 -0.1889 -0.8373 -0.0169 + 1907TIP3 H127740 6.101 4.846 2.100 -0.1439 0.0589 0.1031 + 1907TIP3 H227741 5.975 4.802 2.170 0.1960 -0.2076 0.5542 + 1908TIP3 OH227742 2.305 2.134 9.169 -0.1649 0.2848 -0.0836 + 1908TIP3 H127743 2.320 2.115 9.261 -0.0591 0.5683 -0.0376 + 1908TIP3 H227744 2.330 2.227 9.160 -1.2375 0.5726 -0.1647 + 1909TIP3 OH227745 3.965 6.490 3.404 -0.2351 0.0448 -0.0255 + 1909TIP3 H127746 3.891 6.431 3.414 -0.0298 -0.5555 -1.7901 + 1909TIP3 H227747 3.936 6.555 3.341 0.4837 0.2247 -0.1828 + 1910TIP3 OH227748 4.506 3.276 9.941 0.4001 0.0453 0.0189 + 1910TIP3 H127749 4.456 3.242 9.867 2.3342 -0.6581 -1.0242 + 1910TIP3 H227750 4.556 3.349 9.904 2.7561 -1.4389 0.1395 + 1911TIP3 OH227751 7.130 6.262 8.957 0.2991 0.1465 0.3607 + 1911TIP3 H127752 7.199 6.271 9.023 -1.6707 1.5406 2.3685 + 1911TIP3 H227753 7.060 6.215 9.002 -0.2835 -0.8418 -1.4821 + 1912TIP3 OH227754 6.957 4.530 7.991 0.0596 -0.4839 -0.2099 + 1912TIP3 H127755 6.967 4.443 7.954 0.4925 0.3297 -2.1247 + 1912TIP3 H227756 6.903 4.577 7.928 -0.2685 0.6004 0.8465 + 1913TIP3 OH227757 4.111 5.759 9.058 0.2978 0.2651 -0.4109 + 1913TIP3 H127758 4.147 5.801 9.136 1.1639 -1.3662 0.1139 + 1913TIP3 H227759 4.182 5.704 9.025 -0.9632 -1.2778 -0.6855 + 1914TIP3 OH227760 6.467 4.249 0.060 -0.3126 0.5465 0.0117 + 1914TIP3 H127761 6.418 4.330 0.047 -0.2696 0.5171 -0.3602 + 1914TIP3 H227762 6.402 4.180 0.045 -0.9447 0.4834 2.6148 + 1915TIP3 OH227763 1.885 1.101 2.005 -0.2355 -0.2942 -0.5975 + 1915TIP3 H127764 1.808 1.120 2.058 -0.4934 0.3585 -1.1904 + 1915TIP3 H227765 1.918 1.018 2.040 -0.6483 -0.0985 0.2832 + 1916TIP3 OH227766 2.222 3.854 8.150 -0.0442 -0.4264 -0.1496 + 1916TIP3 H127767 2.293 3.834 8.212 -0.0350 1.5349 0.5353 + 1916TIP3 H227768 2.266 3.899 8.078 -0.5896 1.0079 0.3861 + 1917TIP3 OH227769 4.485 7.192 7.620 -0.7906 0.0325 -0.0381 + 1917TIP3 H127770 4.553 7.138 7.579 -1.4597 -1.1831 0.4015 + 1917TIP3 H227771 4.457 7.141 7.696 -2.2761 0.4598 -0.2837 + 1918TIP3 OH227772 3.675 6.315 7.372 -0.1332 0.0306 0.0787 + 1918TIP3 H127773 3.701 6.377 7.305 -0.9236 -0.1380 -0.3917 + 1918TIP3 H227774 3.591 6.281 7.342 -0.2177 -0.4719 0.8642 + 1919TIP3 OH227775 5.410 6.044 2.952 0.3652 0.3575 0.0965 + 1919TIP3 H127776 5.317 6.020 2.949 0.1289 1.3294 -1.2559 + 1919TIP3 H227777 5.423 6.077 3.041 -0.6503 0.4476 0.2284 + 1920TIP3 OH227778 4.884 3.854 1.913 0.0674 -0.1040 -0.3735 + 1920TIP3 H127779 4.875 3.872 1.819 1.0604 -2.9090 -1.1062 + 1920TIP3 H227780 4.962 3.799 1.919 -0.1884 -0.2894 2.0731 + 1921TIP3 OH227781 6.706 3.930 8.453 -0.5340 0.0627 -0.1686 + 1921TIP3 H127782 6.764 3.997 8.489 1.3875 -1.9406 0.7716 + 1921TIP3 H227783 6.740 3.914 8.365 -0.8120 0.1155 -0.2879 + 1922TIP3 OH227784 5.119 1.869 8.572 -0.2878 0.8771 0.0396 + 1922TIP3 H127785 5.035 1.879 8.527 -0.1662 1.1178 -0.1411 + 1922TIP3 H227786 5.163 1.954 8.559 -0.0115 0.7470 0.1160 + 1923TIP3 OH227787 5.096 0.027 9.940 0.4208 -0.1423 -0.2704 + 1923TIP3 H127788 5.069 0.117 9.961 2.0187 0.3883 -0.2983 + 1923TIP3 H227789 5.019 -0.013 9.902 -0.4691 1.0845 0.1634 + 1924TIP3 OH227790 1.641 0.712 7.780 0.0418 0.0021 0.0477 + 1924TIP3 H127791 1.570 0.740 7.838 -0.1321 -2.2613 1.0289 + 1924TIP3 H227792 1.599 0.698 7.696 -0.4478 -0.2308 0.3272 + 1925TIP3 OH227793 4.501 5.656 9.830 0.0719 0.4168 0.0628 + 1925TIP3 H127794 4.497 5.748 9.803 0.2006 0.4543 0.1702 + 1925TIP3 H227795 4.422 5.644 9.883 -2.1986 -0.6278 -3.2599 + 1926TIP3 OH227796 2.190 2.391 0.574 -0.0909 -0.5985 -0.6525 + 1926TIP3 H127797 2.139 2.467 0.601 0.7826 -0.2639 0.1047 + 1926TIP3 H227798 2.156 2.369 0.487 -0.8492 0.1976 -0.5724 + 1927TIP3 OH227799 3.388 1.778 0.052 -0.5377 0.4486 0.1544 + 1927TIP3 H127800 3.479 1.799 0.071 0.1457 -1.9896 -0.0597 + 1927TIP3 H227801 3.339 1.809 0.128 0.9143 -0.8844 1.7297 + 1928TIP3 OH227802 3.798 1.339 6.611 -0.3890 -0.3497 -0.3045 + 1928TIP3 H127803 3.870 1.275 6.615 -0.7010 -0.7379 -0.7672 + 1928TIP3 H227804 3.759 1.325 6.525 -0.4980 0.4362 -0.3844 + 1929TIP3 OH227805 1.118 3.132 1.922 -0.1402 -0.2134 0.1549 + 1929TIP3 H127806 1.053 3.104 1.986 -0.4164 1.7655 0.8035 + 1929TIP3 H227807 1.181 3.184 1.972 1.1091 -0.7902 -0.7475 + 1930TIP3 OH227808 5.470 0.918 1.107 -0.2676 -0.4130 -0.5099 + 1930TIP3 H127809 5.451 0.865 1.030 0.4200 -0.5595 -0.5873 + 1930TIP3 H227810 5.478 1.007 1.073 -1.7975 -0.1859 -0.3235 + 1931TIP3 OH227811 2.859 4.552 7.108 0.4506 0.0042 0.3543 + 1931TIP3 H127812 2.896 4.637 7.135 0.5366 -0.3016 1.2174 + 1931TIP3 H227813 2.826 4.568 7.019 -0.1320 1.1285 0.7522 + 1932TIP3 OH227814 2.713 7.522 8.012 0.8406 0.1384 -0.5891 + 1932TIP3 H127815 2.692 7.613 8.036 0.4770 -0.0668 -0.1073 + 1932TIP3 H227816 2.633 7.473 8.032 0.7240 -0.1499 -1.6801 + 1933TIP3 OH227817 3.721 2.690 9.912 -0.5837 -0.1796 -0.4619 + 1933TIP3 H127818 3.788 2.623 9.925 0.2972 0.9667 1.2768 + 1933TIP3 H227819 3.699 2.719 10.001 -0.8657 1.8927 -1.1557 + 1934TIP3 OH227820 3.165 5.418 9.279 0.3245 0.0641 0.6133 + 1934TIP3 H127821 3.202 5.423 9.191 -1.5430 -0.0476 -0.2386 + 1934TIP3 H227822 3.207 5.490 9.327 1.5654 -0.0386 -0.2818 + 1935TIP3 OH227823 1.324 6.373 2.115 0.1514 0.3788 -0.0259 + 1935TIP3 H127824 1.374 6.425 2.052 1.0539 0.0203 0.3702 + 1935TIP3 H227825 1.278 6.437 2.169 0.8398 0.7497 0.1249 + 1936TIP3 OH227826 7.555 5.538 1.807 0.1861 -0.7970 1.0041 + 1936TIP3 H127827 7.501 5.486 1.746 -0.3189 -1.1862 1.7635 + 1936TIP3 H227828 7.498 5.609 1.835 0.6264 -0.2589 0.5492 + 1937TIP3 OH227829 3.389 4.025 0.653 0.0673 0.1641 0.5695 + 1937TIP3 H127830 3.300 4.020 0.618 0.3404 0.2655 -0.1585 + 1937TIP3 H227831 3.379 4.017 0.748 -0.5022 -2.5894 0.3421 + 1938TIP3 OH227832 1.023 6.516 0.383 -0.0134 -0.4797 -1.0615 + 1938TIP3 H127833 1.072 6.453 0.330 1.3950 0.7322 -1.2969 + 1938TIP3 H227834 1.091 6.569 0.426 -1.1366 0.1864 -0.0400 + 1939TIP3 OH227835 4.125 5.053 2.408 -0.0918 0.1618 -0.2295 + 1939TIP3 H127836 4.190 5.118 2.381 -1.9434 2.2157 0.0111 + 1939TIP3 H227837 4.147 5.033 2.499 0.3583 0.5941 -0.2397 + 1940TIP3 OH227838 4.171 2.584 1.764 0.0909 -0.5374 -0.3804 + 1940TIP3 H127839 4.245 2.537 1.801 0.3820 -0.7915 -1.2822 + 1940TIP3 H227840 4.207 2.668 1.734 0.4548 -1.4538 -2.6516 + 1941TIP3 OH227841 4.536 1.069 7.030 0.8650 0.2671 -0.9565 + 1941TIP3 H127842 4.528 0.984 6.987 -0.0059 -0.5815 0.7603 + 1941TIP3 H227843 4.614 1.109 6.991 2.0252 -1.8583 -0.9283 + 1942TIP3 OH227844 5.775 0.576 7.082 -0.0324 -0.3350 -0.2038 + 1942TIP3 H127845 5.778 0.617 6.996 1.5697 -1.1904 -0.6016 + 1942TIP3 H227846 5.738 0.489 7.066 -0.8368 -0.0747 0.1836 + 1943TIP3 OH227847 1.267 4.420 2.370 0.3563 0.0562 -0.1050 + 1943TIP3 H127848 1.315 4.397 2.449 -0.5717 1.2203 0.8263 + 1943TIP3 H227849 1.262 4.516 2.371 -2.4014 -0.0104 0.1334 + 1944TIP3 OH227850 2.450 4.920 1.793 0.4417 -0.0297 -0.0622 + 1944TIP3 H127851 2.503 5.000 1.797 -0.4474 0.7125 -2.0781 + 1944TIP3 H227852 2.428 4.902 1.885 1.9706 1.1135 0.5784 + 1945TIP3 OH227853 5.090 4.056 2.082 0.0161 0.1897 -0.1469 + 1945TIP3 H127854 5.126 4.006 2.009 -0.4974 -0.8811 0.3138 + 1945TIP3 H227855 5.100 4.147 2.056 0.0437 -0.1691 -1.4508 + 1946TIP3 OH227856 3.350 5.782 1.061 -0.1872 -0.3311 0.0302 + 1946TIP3 H127857 3.430 5.832 1.047 0.5390 -1.6985 -0.9144 + 1946TIP3 H227858 3.321 5.758 0.973 -2.0655 0.7535 0.3032 + 1947TIP3 OH227859 2.507 7.513 9.896 -0.2718 -0.1775 0.1746 + 1947TIP3 H127860 2.508 7.607 9.912 -0.9059 0.4080 -2.6085 + 1947TIP3 H227861 2.417 7.494 9.868 0.4144 -1.0779 -1.6300 + 1948TIP3 OH227862 6.766 3.200 7.908 -0.2018 -0.1939 0.9694 + 1948TIP3 H127863 6.856 3.211 7.938 -0.4625 -0.0385 1.7169 + 1948TIP3 H227864 6.764 3.240 7.822 0.6286 -0.8771 0.6196 + 1949TIP3 OH227865 4.704 5.843 2.661 -0.2846 -0.4497 -0.3307 + 1949TIP3 H127866 4.667 5.755 2.669 -2.3088 0.2936 -0.9291 + 1949TIP3 H227867 4.671 5.891 2.737 -0.2886 0.1492 -0.7026 + 1950TIP3 OH227868 2.071 6.843 1.637 0.2593 0.2180 0.3932 + 1950TIP3 H127869 2.101 6.903 1.705 0.2162 0.9833 -0.2516 + 1950TIP3 H227870 2.143 6.842 1.573 0.9092 -1.5704 1.0962 + 1951TIP3 OH227871 6.312 3.817 9.732 -0.1622 0.3714 -0.3925 + 1951TIP3 H127872 6.406 3.808 9.740 -0.3024 0.1295 1.3333 + 1951TIP3 H227873 6.296 3.912 9.732 -0.1059 0.4941 2.9844 + 1952TIP3 OH227874 5.273 5.571 7.845 -0.0398 0.0842 -0.6825 + 1952TIP3 H127875 5.231 5.498 7.800 -0.2830 0.6820 -1.4397 + 1952TIP3 H227876 5.205 5.639 7.849 0.8485 1.0819 -1.9462 + 1953TIP3 OH227877 1.796 5.574 7.848 0.5612 -0.2672 -0.1993 + 1953TIP3 H127878 1.769 5.616 7.929 0.7350 -0.6162 0.0399 + 1953TIP3 H227879 1.743 5.617 7.780 0.6128 0.2168 0.0591 + 1954TIP3 OH227880 4.364 4.108 1.195 -0.2498 -0.0748 0.4417 + 1954TIP3 H127881 4.308 4.183 1.215 -0.0645 0.4992 -1.0234 + 1954TIP3 H227882 4.444 4.122 1.244 -0.5181 0.2889 0.7740 + 1955TIP3 OH227883 2.263 7.510 8.653 0.5147 -0.4903 -0.4088 + 1955TIP3 H127884 2.213 7.436 8.685 1.7792 -1.3435 -0.3546 + 1955TIP3 H227885 2.303 7.480 8.571 1.7702 -0.1974 0.0687 + 1956TIP3 OH227886 5.873 0.323 8.963 0.5723 0.2405 -0.1502 + 1956TIP3 H127887 5.899 0.409 8.995 -0.8548 0.9204 -0.7313 + 1956TIP3 H227888 5.887 0.264 9.037 0.0498 1.2616 0.7866 + 1957TIP3 OH227889 2.897 0.230 8.906 0.2120 0.7439 0.2144 + 1957TIP3 H127890 2.888 0.210 8.999 -0.1977 1.1758 0.2707 + 1957TIP3 H227891 2.956 0.162 8.872 -0.8198 -0.3158 0.4772 + 1958TIP3 OH227892 4.967 0.885 7.437 -0.4263 -0.4443 0.2007 + 1958TIP3 H127893 5.036 0.855 7.378 0.0061 0.3208 0.2975 + 1958TIP3 H227894 4.903 0.927 7.380 0.3793 1.0112 0.3254 + 1959TIP3 OH227895 0.126 4.896 7.959 -0.4649 -0.2532 -0.2900 + 1959TIP3 H127896 0.192 4.878 7.892 -0.9596 1.1585 -1.1998 + 1959TIP3 H227897 0.049 4.847 7.932 -0.3657 -0.4506 -0.2187 + 1960TIP3 OH227898 4.744 1.049 9.337 -0.0828 0.3275 -0.1021 + 1960TIP3 H127899 4.819 1.108 9.327 0.9678 -0.8071 0.7793 + 1960TIP3 H227900 4.762 0.977 9.278 -1.7391 1.1712 -1.7554 + 1961TIP3 OH227901 0.165 4.500 8.490 0.2751 0.0228 0.0825 + 1961TIP3 H127902 0.073 4.473 8.485 0.3896 -0.3222 -0.2312 + 1961TIP3 H227903 0.196 4.465 8.573 -0.6491 2.6225 1.6152 + 1962TIP3 OH227904 7.334 5.647 2.267 0.7619 -0.3407 -0.0958 + 1962TIP3 H127905 7.325 5.645 2.362 0.4665 -1.4559 -0.1372 + 1962TIP3 H227906 7.412 5.595 2.249 0.2022 -1.0522 -0.5201 + 1963TIP3 OH227907 7.553 0.337 0.469 0.2744 -0.6789 -0.1271 + 1963TIP3 H127908 7.491 0.393 0.423 -0.3061 -0.6615 0.6559 + 1963TIP3 H227909 7.507 0.255 0.483 1.4988 -1.8192 -2.2462 + 1964TIP3 OH227910 4.385 5.866 2.855 0.0773 -0.3220 0.0702 + 1964TIP3 H127911 4.475 5.894 2.873 0.1849 -1.2824 1.1181 + 1964TIP3 H227912 4.358 5.820 2.935 -1.7582 0.9513 0.2355 + 1965TIP3 OH227913 0.046 7.567 0.340 -0.4214 0.8720 0.3949 + 1965TIP3 H127914 0.097 7.571 0.422 1.7173 -2.9935 -0.5141 + 1965TIP3 H227915 0.099 7.514 0.281 -2.3381 2.6583 -3.2699 + 1966TIP3 OH227916 2.123 6.543 3.112 -0.5077 0.5370 -0.3671 + 1966TIP3 H127917 2.072 6.462 3.110 0.5840 -0.1638 -0.5847 + 1966TIP3 H227918 2.070 6.605 3.063 -0.6634 -0.4842 -1.5607 + 1967TIP3 OH227919 2.935 3.352 9.091 -0.0580 -0.3135 0.1235 + 1967TIP3 H127920 3.023 3.350 9.053 0.3806 1.3347 0.9576 + 1967TIP3 H227921 2.892 3.426 9.049 -1.4448 -1.6742 -0.9988 + 1968TIP3 OH227922 2.520 1.030 1.278 0.5473 0.2984 0.0244 + 1968TIP3 H127923 2.434 1.044 1.237 0.1656 -0.1553 0.6433 + 1968TIP3 H227924 2.504 0.962 1.343 1.7443 -0.9580 -0.9576 + 1969TIP3 OH227925 0.961 1.695 1.518 -0.4610 -0.2466 -0.1223 + 1969TIP3 H127926 1.009 1.734 1.445 0.4775 -2.3153 -0.6859 + 1969TIP3 H227927 0.885 1.654 1.478 0.2959 -1.7899 -0.0705 + 1970TIP3 OH227928 0.622 4.579 9.179 0.5349 0.1332 0.2514 + 1970TIP3 H127929 0.544 4.593 9.125 0.6780 0.6442 0.1702 + 1970TIP3 H227930 0.589 4.539 9.259 0.4526 -1.7406 -0.6748 + 1971TIP3 OH227931 1.307 7.031 9.445 -0.3217 0.0311 0.1093 + 1971TIP3 H127932 1.276 6.965 9.383 0.5682 -0.7598 0.4934 + 1971TIP3 H227933 1.352 7.095 9.390 -1.0952 0.2840 -0.2513 + 1972TIP3 OH227934 0.520 6.866 6.789 -0.5663 -0.3016 -0.3242 + 1972TIP3 H127935 0.517 6.915 6.707 -1.9255 -1.6067 -1.1044 + 1972TIP3 H227936 0.428 6.846 6.808 -0.0802 -2.8776 -0.2878 + 1973TIP3 OH227937 6.098 0.859 7.977 0.3624 -0.5438 -0.3728 + 1973TIP3 H127938 6.004 0.858 7.996 0.0582 -1.3764 -1.7784 + 1973TIP3 H227939 6.136 0.802 8.044 -0.3127 -1.2368 -0.5671 + 1974TIP3 OH227940 2.381 5.972 8.530 0.1203 -0.2124 -0.0189 + 1974TIP3 H127941 2.392 5.893 8.582 -0.5989 -0.4954 -0.2847 + 1974TIP3 H227942 2.469 5.996 8.502 0.9651 1.3843 3.3991 + 1975TIP3 OH227943 1.422 5.810 8.504 -0.4186 0.2153 -0.4739 + 1975TIP3 H127944 1.461 5.891 8.471 -0.4941 -0.0033 -1.1013 + 1975TIP3 H227945 1.335 5.835 8.535 -2.3725 -0.3625 -4.8147 + 1976TIP3 OH227946 0.769 0.835 0.699 -0.5106 0.2052 -0.2137 + 1976TIP3 H127947 0.778 0.818 0.793 0.7724 -1.2118 -0.5583 + 1976TIP3 H227948 0.675 0.841 0.685 -0.8506 -1.8838 0.8140 + 1977TIP3 OH227949 3.358 3.167 1.578 -0.3838 -0.3451 0.1092 + 1977TIP3 H127950 3.314 3.126 1.653 0.2618 -0.0008 0.6824 + 1977TIP3 H227951 3.293 3.229 1.544 -1.7376 -2.4674 -1.3599 + 1978TIP3 OH227952 1.132 6.806 6.366 -0.0141 0.0629 -0.1656 + 1978TIP3 H127953 1.180 6.838 6.290 0.2827 0.3548 0.1422 + 1978TIP3 H227954 1.069 6.744 6.330 -1.6184 2.0474 -0.9831 + 1979TIP3 OH227955 4.750 3.435 0.459 -0.3553 -0.2769 0.5045 + 1979TIP3 H127956 4.765 3.490 0.536 0.5377 0.2712 -0.0285 + 1979TIP3 H227957 4.672 3.472 0.418 -0.3766 -0.0695 0.7317 + 1980TIP3 OH227958 4.928 0.713 9.748 0.4718 -0.4068 0.0362 + 1980TIP3 H127959 4.846 0.678 9.711 -0.3323 0.5973 0.8387 + 1980TIP3 H227960 4.948 0.654 9.820 0.4478 -0.6400 -0.1448 + 1981TIP3 OH227961 6.894 4.982 8.904 -0.0318 -0.2952 0.1415 + 1981TIP3 H127962 6.843 5.007 8.826 0.1040 -2.2479 -0.6266 + 1981TIP3 H227963 6.859 4.897 8.928 -0.4253 0.4855 2.5998 + 1982TIP3 OH227964 3.819 6.816 2.459 -0.2374 -0.4610 0.0737 + 1982TIP3 H127965 3.856 6.740 2.504 0.2547 0.3734 1.1336 + 1982TIP3 H227966 3.731 6.789 2.432 0.0490 -1.4933 0.1634 + 1983TIP3 OH227967 4.878 5.994 2.111 -0.1065 0.5010 0.5844 + 1983TIP3 H127968 4.893 6.035 2.025 -0.8647 1.4428 0.8814 + 1983TIP3 H227969 4.832 5.913 2.091 0.1968 0.4483 0.0650 + 1984TIP3 OH227970 5.782 2.379 0.354 0.1797 0.4000 0.1886 + 1984TIP3 H127971 5.722 2.446 0.319 0.2804 0.4122 0.0341 + 1984TIP3 H227972 5.769 2.382 0.448 -0.5133 -0.0260 0.1156 + 1985TIP3 OH227973 0.625 3.532 2.402 -0.1271 0.1071 0.3107 + 1985TIP3 H127974 0.713 3.548 2.367 0.3207 1.1967 1.8386 + 1985TIP3 H227975 0.613 3.437 2.394 0.9027 0.0253 -0.5193 + 1986TIP3 OH227976 1.959 3.447 0.489 0.2399 -0.0136 -0.3662 + 1986TIP3 H127977 1.921 3.498 0.560 0.5652 0.9560 -0.8655 + 1986TIP3 H227978 1.895 3.378 0.471 -0.5847 0.6926 -0.1924 + 1987TIP3 OH227979 1.522 1.867 9.738 0.3484 -0.5497 0.5044 + 1987TIP3 H127980 1.478 1.870 9.653 0.9626 -0.3794 0.1897 + 1987TIP3 H227981 1.530 1.774 9.758 0.4102 -0.5951 0.2683 + 1988TIP3 OH227982 5.720 1.266 2.955 -0.0916 -0.9009 -0.7620 + 1988TIP3 H127983 5.668 1.305 2.884 -0.2483 -2.4001 -1.5104 + 1988TIP3 H227984 5.781 1.335 2.980 2.0345 -1.2020 -4.3996 + 1989TIP3 OH227985 5.920 4.236 6.985 -0.1370 -0.5077 -0.6599 + 1989TIP3 H127986 5.947 4.317 6.940 1.1674 -1.1397 -1.0789 + 1989TIP3 H227987 5.874 4.186 6.917 -2.7473 0.6866 0.1288 + 1990TIP3 OH227988 6.196 3.592 0.224 0.0693 0.5378 -0.3689 + 1990TIP3 H127989 6.261 3.591 0.295 0.3249 1.5718 -0.5784 + 1990TIP3 H227990 6.249 3.588 0.144 -0.2119 -0.4356 -0.5202 + 1991TIP3 OH227991 4.272 0.636 2.730 0.3838 0.1762 -0.1052 + 1991TIP3 H127992 4.362 0.650 2.759 0.1193 0.8781 0.4256 + 1991TIP3 H227993 4.220 0.644 2.811 -0.0190 -1.8294 -0.1200 + 1992TIP3 OH227994 7.481 1.533 2.282 -0.3636 -0.4929 0.0037 + 1992TIP3 H127995 7.453 1.608 2.334 -1.3751 -1.3941 0.8131 + 1992TIP3 H227996 7.570 1.516 2.310 -1.0103 -1.1788 1.7429 + 1993TIP3 OH227997 6.896 6.629 8.004 0.2223 0.0862 -0.4291 + 1993TIP3 H127998 6.868 6.661 7.919 0.5558 0.5760 -0.3581 + 1993TIP3 H227999 6.981 6.670 8.019 0.4029 -0.4000 -0.0903 + 1994TIP3 OH228000 0.101 5.599 1.017 -0.9346 0.5505 -0.7357 + 1994TIP3 H128001 0.070 5.579 0.928 -0.7192 -0.6124 -0.5737 + 1994TIP3 H228002 0.085 5.518 1.066 1.0570 0.3739 -0.2984 + 1995TIP3 OH228003 3.254 6.701 8.119 0.2366 -0.3384 0.2845 + 1995TIP3 H128004 3.332 6.659 8.155 0.1821 0.1657 1.0126 + 1995TIP3 H228005 3.202 6.628 8.085 0.9720 -0.6857 -0.1254 + 1996TIP3 OH228006 5.864 5.944 7.132 -0.4943 0.4307 -0.1769 + 1996TIP3 H128007 5.771 5.950 7.154 -0.2642 0.0405 0.9797 + 1996TIP3 H228008 5.891 6.034 7.116 -0.6956 0.7519 1.1877 + 1997TIP3 OH228009 2.073 6.114 0.540 0.2134 0.7807 -0.1331 + 1997TIP3 H128010 2.155 6.163 0.542 0.1268 1.0726 -1.9677 + 1997TIP3 H228011 2.080 6.052 0.612 2.3633 0.3137 -0.6823 + 1998TIP3 OH228012 2.212 4.706 6.873 -0.2342 0.2412 0.3615 + 1998TIP3 H128013 2.135 4.760 6.858 -1.3272 -1.3317 0.0427 + 1998TIP3 H228014 2.186 4.618 6.844 1.4067 -0.5060 1.0045 + 1999TIP3 OH228015 5.207 2.525 1.493 0.4484 -0.7329 0.0940 + 1999TIP3 H128016 5.223 2.475 1.573 2.1633 -1.5408 -0.7056 + 1999TIP3 H228017 5.113 2.544 1.496 0.3778 -1.1051 2.0686 + 2000TIP3 OH228018 6.515 6.042 7.096 0.2915 0.3171 -0.5497 + 2000TIP3 H128019 6.571 6.025 7.172 -1.3370 0.7388 0.8147 + 2000TIP3 H228020 6.570 6.023 7.020 2.4860 1.3715 0.6914 + 2001TIP3 OH228021 4.955 3.636 2.728 -0.0568 -0.1723 0.0842 + 2001TIP3 H128022 4.935 3.682 2.809 -0.7389 1.5177 -0.9906 + 2001TIP3 H228023 5.001 3.700 2.674 -0.9926 -0.7270 -1.4603 + 2002TIP3 OH228024 1.132 6.846 0.980 0.2328 -0.3076 -0.0287 + 2002TIP3 H128025 1.108 6.937 0.997 -1.4496 -0.7892 0.3101 + 2002TIP3 H228026 1.165 6.814 1.064 2.8362 0.5191 -0.6323 + 2003TIP3 OH228027 5.416 5.545 1.377 -0.1401 -0.6916 0.2778 + 2003TIP3 H128028 5.379 5.457 1.365 1.7182 -1.2935 -1.6898 + 2003TIP3 H228029 5.342 5.604 1.361 -0.9174 -1.8737 -0.6959 + 2004TIP3 OH228030 0.829 2.028 7.160 -0.1060 0.4128 0.1794 + 2004TIP3 H128031 0.842 2.026 7.255 -0.1878 2.1303 0.2690 + 2004TIP3 H228032 0.734 2.043 7.150 -0.1552 -0.1352 -0.1784 + 2005TIP3 OH228033 5.668 0.902 2.685 0.0107 -0.2553 -0.2865 + 2005TIP3 H128034 5.686 0.819 2.730 -0.6255 0.0299 0.5299 + 2005TIP3 H228035 5.743 0.915 2.628 -0.7343 -2.3219 -1.8551 + 2006TIP3 OH228036 4.523 3.271 2.860 0.4094 0.2626 0.2197 + 2006TIP3 H128037 4.570 3.352 2.880 0.6502 -0.2918 2.0849 + 2006TIP3 H228038 4.443 3.277 2.912 0.0055 -0.3239 -0.3198 + 2007TIP3 OH228039 1.958 0.945 2.400 0.3113 -0.3382 -0.3337 + 2007TIP3 H128040 1.974 0.893 2.479 -0.4845 -0.6496 -0.3696 + 2007TIP3 H228041 1.871 0.983 2.414 0.9931 1.2464 -0.1705 + 2008TIP3 OH228042 3.917 0.778 6.792 -0.4986 -0.0103 0.6231 + 2008TIP3 H128043 3.983 0.785 6.861 -0.5018 2.2285 0.4712 + 2008TIP3 H228044 3.884 0.868 6.781 -2.0505 -0.7002 -0.7849 + 2009TIP3 OH228045 6.468 4.549 9.586 0.2442 0.1755 0.4827 + 2009TIP3 H128046 6.530 4.475 9.594 -1.3856 -1.3394 -0.1935 + 2009TIP3 H228047 6.436 4.543 9.496 -0.0335 1.6634 0.4624 + 2010TIP3 OH228048 2.484 1.395 7.270 0.3963 -0.1747 0.1052 + 2010TIP3 H128049 2.444 1.329 7.213 0.4539 1.7949 -2.3589 + 2010TIP3 H228050 2.410 1.443 7.307 0.3425 -1.7135 2.1525 + 2011TIP3 OH228051 1.041 1.356 2.951 -0.5702 0.3040 0.1493 + 2011TIP3 H128052 1.068 1.444 2.923 -1.7741 1.3820 2.1564 + 2011TIP3 H228053 0.946 1.360 2.955 -0.9181 -2.0166 -2.3791 + 2012TIP3 OH228054 1.338 4.718 6.327 -0.1185 0.0754 -0.5092 + 2012TIP3 H128055 1.361 4.772 6.403 -0.5588 0.5040 -0.6738 + 2012TIP3 H228056 1.288 4.776 6.271 0.5117 -0.1364 -1.3069 + 2013TIP3 OH228057 3.129 3.900 7.632 0.7563 -0.1401 0.4382 + 2013TIP3 H128058 3.053 3.917 7.577 2.0738 -2.8307 -2.5482 + 2013TIP3 H228059 3.099 3.834 7.694 0.3825 -0.4721 -0.0844 + 2014TIP3 OH228060 7.140 5.624 1.756 0.2313 0.2992 -0.0924 + 2014TIP3 H128061 7.195 5.594 1.683 -0.3699 -1.7362 0.2335 + 2014TIP3 H228062 7.051 5.602 1.729 -0.1938 1.2943 0.4612 + 2015TIP3 OH228063 0.196 7.182 0.906 0.2331 -0.2422 -0.6063 + 2015TIP3 H128064 0.120 7.146 0.860 -0.5120 -0.2147 0.5343 + 2015TIP3 H228065 0.238 7.105 0.945 -0.5221 -0.0586 0.6233 + 2016TIP3 OH228066 0.598 7.560 2.482 0.5165 0.1141 0.0022 + 2016TIP3 H128067 0.608 7.466 2.467 -0.8107 0.2282 -2.0641 + 2016TIP3 H228068 0.552 7.566 2.566 0.2730 -1.0852 -0.0240 + 2017TIP3 OH228069 4.854 2.409 8.539 -0.3723 0.4158 -0.1031 + 2017TIP3 H128070 4.834 2.367 8.623 -2.1827 1.4595 0.0385 + 2017TIP3 H228071 4.847 2.339 8.474 1.3598 -0.4753 0.6146 + 2018TIP3 OH228072 1.050 3.144 9.944 0.7647 0.1584 -0.0062 + 2018TIP3 H128073 1.089 3.115 9.862 0.0296 1.6015 -0.9167 + 2018TIP3 H228074 1.016 3.064 9.984 2.5046 -0.7968 -0.3125 + 2019TIP3 OH228075 5.163 4.425 7.490 -0.4771 -0.2061 0.2952 + 2019TIP3 H128076 5.134 4.385 7.572 -0.8232 -1.3601 -0.3580 + 2019TIP3 H228077 5.151 4.519 7.502 -2.9129 -0.5084 0.6675 + 2020TIP3 OH228078 7.578 3.652 2.684 0.0404 -0.2851 -0.0597 + 2020TIP3 H128079 7.662 3.650 2.639 1.0717 -4.5006 1.5783 + 2020TIP3 H228080 7.600 3.662 2.776 -1.3293 -0.5342 0.3210 + 2021TIP3 OH228081 2.320 6.769 8.737 -0.8096 0.4946 0.1957 + 2021TIP3 H128082 2.242 6.764 8.792 -0.4796 0.8386 0.7086 + 2021TIP3 H228083 2.289 6.807 8.655 -1.4737 -0.8747 -0.1984 + 2022TIP3 OH228084 1.048 5.661 8.082 -0.3139 0.5850 0.7676 + 2022TIP3 H128085 1.025 5.568 8.093 -0.7767 0.6194 0.1142 + 2022TIP3 H228086 1.088 5.666 7.996 -0.0471 0.9563 0.9083 + 2023TIP3 OH228087 7.141 4.954 2.233 -0.1413 -0.6996 0.5361 + 2023TIP3 H128088 7.055 4.952 2.191 0.6848 -1.4609 -1.2425 + 2023TIP3 H228089 7.135 5.026 2.296 -1.3256 0.8669 -1.2451 + 2024TIP3 OH228090 1.053 0.560 7.078 0.1027 0.1388 -0.3941 + 2024TIP3 H128091 1.095 0.479 7.107 -1.5521 -0.1421 1.4842 + 2024TIP3 H228092 1.125 0.616 7.049 1.6113 -0.8522 1.2354 + 2025TIP3 OH228093 4.959 4.237 3.024 0.1691 0.4248 -0.3272 + 2025TIP3 H128094 4.973 4.143 3.008 0.2874 0.3361 0.2534 + 2025TIP3 H228095 4.871 4.243 3.059 0.3654 0.4576 0.1742 + 2026TIP3 OH228096 4.982 4.782 9.402 0.6957 0.0567 -0.2468 + 2026TIP3 H128097 4.916 4.851 9.408 1.1065 0.3689 0.8174 + 2026TIP3 H228098 4.972 4.731 9.483 1.1430 -0.4607 -0.5084 + 2027TIP3 OH228099 0.062 0.307 2.382 -0.0083 0.8008 0.1736 + 2027TIP3 H128100 0.064 0.225 2.332 0.4997 1.1808 -0.4484 + 2027TIP3 H228101 0.007 0.288 2.458 1.3215 -0.5954 0.8533 + 2028TIP3 OH228102 2.371 5.485 7.700 -0.3902 -0.6897 -0.4133 + 2028TIP3 H128103 2.451 5.526 7.667 -0.5508 -0.9865 -1.2062 + 2028TIP3 H228104 2.358 5.524 7.786 -1.5020 2.3214 -1.7901 + 2029TIP3 OH228105 3.230 1.333 9.425 -0.4947 0.3617 0.1408 + 2029TIP3 H128106 3.318 1.335 9.386 -0.2692 0.2610 0.6408 + 2029TIP3 H228107 3.189 1.256 9.386 0.0990 -0.3524 0.8823 + 2030TIP3 OH228108 0.581 2.287 1.104 -0.3416 -0.7072 0.3813 + 2030TIP3 H128109 0.662 2.326 1.138 -0.6086 0.9833 -0.7914 + 2030TIP3 H228110 0.608 2.243 1.023 -0.4889 -0.7333 0.3461 + 2031TIP3 OH228111 3.757 7.437 8.138 -0.8539 -0.0055 0.3694 + 2031TIP3 H128112 3.718 7.395 8.214 1.1550 -0.1525 1.3795 + 2031TIP3 H228113 3.716 7.393 8.063 -1.3950 -1.2959 1.3816 + 2032TIP3 OH228114 4.186 6.812 3.335 0.2814 0.1224 0.6403 + 2032TIP3 H128115 4.175 6.776 3.423 -0.6086 0.6529 0.7657 + 2032TIP3 H228116 4.275 6.847 3.334 0.5732 -0.5939 1.0639 + 2033TIP3 OH228117 6.547 2.769 7.111 0.1270 -0.2839 -0.2618 + 2033TIP3 H128118 6.585 2.751 7.025 0.4291 0.5983 -0.3246 + 2033TIP3 H228119 6.454 2.779 7.094 -0.0963 -2.0277 -0.1757 + 2034TIP3 OH228120 3.952 0.597 0.177 -0.6206 0.0238 -0.2996 + 2034TIP3 H128121 4.037 0.639 0.191 -1.2724 1.2985 -0.0243 + 2034TIP3 H228122 3.893 0.641 0.238 -1.1910 -1.8735 0.5908 + 2035TIP3 OH228123 6.948 2.415 6.516 0.4291 -0.5418 -0.3382 + 2035TIP3 H128124 6.894 2.340 6.493 0.2362 -0.1013 -1.3905 + 2035TIP3 H228125 6.943 2.473 6.440 1.4940 0.0187 -0.0122 + 2036TIP3 OH228126 2.288 7.244 6.430 -0.1721 -0.0871 0.0351 + 2036TIP3 H128127 2.357 7.310 6.438 0.1473 -0.2141 -1.4708 + 2036TIP3 H228128 2.217 7.278 6.486 0.0890 1.4096 -0.4890 + 2037TIP3 OH228129 6.035 3.028 7.354 -0.2304 -0.4812 0.0166 + 2037TIP3 H128130 6.023 2.934 7.340 0.9556 -0.5883 -0.4208 + 2037TIP3 H228131 5.953 3.058 7.394 -0.9681 -1.5236 -0.6939 + 2038TIP3 OH228132 1.857 3.538 8.650 -0.3961 -0.5413 0.2364 + 2038TIP3 H128133 1.931 3.556 8.592 0.6655 -0.5948 1.5394 + 2038TIP3 H228134 1.781 3.577 8.605 0.7359 1.3070 -0.1521 + 2039TIP3 OH228135 4.168 1.094 1.300 0.5313 -0.2923 -0.6240 + 2039TIP3 H128136 4.128 1.066 1.382 0.4557 1.4735 -0.0240 + 2039TIP3 H228137 4.260 1.106 1.321 0.1480 2.4089 -0.0982 + 2040TIP3 OH228138 1.679 5.442 1.183 0.8878 -0.2556 -0.2043 + 2040TIP3 H128139 1.693 5.516 1.241 -0.2346 -0.5069 0.4068 + 2040TIP3 H228140 1.588 5.416 1.198 1.0986 -1.4107 -0.8125 + 2041TIP3 OH228141 7.109 4.971 9.379 -0.6818 -0.5579 0.2428 + 2041TIP3 H128142 7.144 5.012 9.300 -1.0780 0.1981 0.4435 + 2041TIP3 H228143 7.170 4.900 9.399 -1.2343 -1.5760 -1.4470 + 2042TIP3 OH228144 7.290 0.798 1.485 -0.0295 0.0905 -0.4091 + 2042TIP3 H128145 7.247 0.848 1.416 -0.4514 0.3321 0.0183 + 2042TIP3 H228146 7.248 0.829 1.566 0.2664 -0.3797 -0.0736 + 2043TIP3 OH228147 3.479 0.473 7.573 0.2728 -0.2103 -0.4890 + 2043TIP3 H128148 3.445 0.501 7.488 -1.6598 0.5896 0.4856 + 2043TIP3 H228149 3.545 0.539 7.594 0.2397 0.0093 -1.0355 + 2044TIP3 OH228150 2.904 0.147 2.783 -0.2700 -0.1246 -0.2081 + 2044TIP3 H128151 2.810 0.156 2.770 -0.2815 -0.0950 -0.1089 + 2044TIP3 H228152 2.935 0.101 2.705 -0.1008 1.3595 -1.0594 + 2045TIP3 OH228153 0.510 1.837 1.975 0.1320 -0.2827 0.5027 + 2045TIP3 H128154 0.480 1.889 2.051 -1.9369 -0.9482 0.2042 + 2045TIP3 H228155 0.433 1.832 1.918 0.5075 -2.9408 0.1186 + 2046TIP3 OH228156 7.184 5.664 0.813 -0.1396 -0.6734 1.0095 + 2046TIP3 H128157 7.224 5.749 0.796 -0.9228 -0.5147 -0.1413 + 2046TIP3 H228158 7.090 5.679 0.800 -0.2461 -1.8108 0.3328 + 2047TIP3 OH228159 6.475 7.532 0.474 -0.0440 0.3934 -0.2347 + 2047TIP3 H128160 6.505 7.608 0.424 0.5989 0.2050 -0.1457 + 2047TIP3 H228161 6.462 7.464 0.407 2.2825 -0.3336 -0.0490 + 2048TIP3 OH228162 2.645 0.216 9.616 0.4322 -0.2839 -0.0739 + 2048TIP3 H128163 2.646 0.248 9.706 2.1994 0.1859 -0.2322 + 2048TIP3 H228164 2.691 0.283 9.566 -0.1292 -0.7597 -1.2634 + 2049TIP3 OH228165 4.917 1.057 3.159 0.1188 0.1218 -0.5442 + 2049TIP3 H128166 4.941 1.062 3.067 2.6750 -0.1962 0.0470 + 2049TIP3 H228167 4.900 1.148 3.184 -1.9717 0.0935 -1.5824 + 2050TIP3 OH228168 4.294 7.101 2.855 -0.2117 0.4143 0.1025 + 2050TIP3 H128169 4.235 7.136 2.788 -0.9645 0.7348 0.9058 + 2050TIP3 H228170 4.249 7.120 2.937 1.4938 1.5979 0.8222 + 2051TIP3 OH228171 2.962 2.543 2.039 0.0277 0.8339 0.0151 + 2051TIP3 H128172 2.937 2.630 2.010 -0.2500 0.1242 -2.0573 + 2051TIP3 H228173 2.945 2.487 1.963 0.3728 -0.9936 1.2246 + 2052TIP3 OH228174 4.701 4.695 0.429 -0.2257 0.3998 0.4888 + 2052TIP3 H128175 4.666 4.759 0.367 0.3273 0.2751 0.0334 + 2052TIP3 H228176 4.659 4.716 0.512 -2.4085 -0.5969 -0.2907 + 2053TIP3 OH228177 3.464 3.468 9.345 0.4915 0.0760 -0.2602 + 2053TIP3 H128178 3.439 3.561 9.351 -0.9246 -0.2704 -0.2987 + 2053TIP3 H228179 3.555 3.466 9.373 0.5348 1.4726 -0.1942 + 2054TIP3 OH228180 4.275 1.599 3.464 -0.1164 -0.1382 0.2011 + 2054TIP3 H128181 4.235 1.550 3.392 -0.0896 1.6807 -1.1039 + 2054TIP3 H228182 4.342 1.540 3.498 0.5650 -0.6960 -1.9351 + 2055TIP3 OH228183 6.955 5.089 2.420 -0.0818 -0.1545 -0.4885 + 2055TIP3 H128184 7.016 5.058 2.487 0.3663 -0.9393 -1.2394 + 2055TIP3 H228185 6.883 5.026 2.423 0.0494 -0.3299 -0.8876 + 2056TIP3 OH228186 1.824 3.141 0.789 -0.5428 -1.0398 0.3817 + 2056TIP3 H128187 1.772 3.061 0.779 -1.8513 -0.0080 -2.0359 + 2056TIP3 H228188 1.759 3.210 0.806 0.2126 -0.0697 -0.4739 + 2057TIP3 OH228189 0.609 2.790 7.390 0.4658 -0.0937 0.0714 + 2057TIP3 H128190 0.578 2.779 7.480 0.6809 -0.9561 0.0521 + 2057TIP3 H228191 0.694 2.834 7.399 0.5140 -0.2307 0.2995 + 2058TIP3 OH228192 0.654 6.664 9.062 0.5781 0.0427 0.3394 + 2058TIP3 H128193 0.609 6.584 9.032 -0.3536 0.3843 0.7672 + 2058TIP3 H228194 0.647 6.660 9.157 -1.9914 1.9750 0.3439 + 2059TIP3 OH228195 0.062 5.402 9.862 0.3732 0.5333 -0.2824 + 2059TIP3 H128196 0.079 5.310 9.882 0.3181 0.8859 1.4853 + 2059TIP3 H228197 0.007 5.399 9.783 0.4165 -0.9364 -0.2888 + 2060TIP3 OH228198 7.559 3.039 1.637 -0.2187 0.3081 0.0613 + 2060TIP3 H128199 7.630 3.008 1.581 0.3963 -1.8513 1.8855 + 2060TIP3 H228200 7.488 2.977 1.623 -0.2940 0.1284 1.1576 + 2061TIP3 OH228201 4.406 2.412 1.832 -0.2487 0.1119 0.2011 + 2061TIP3 H128202 4.500 2.396 1.843 0.2456 3.1427 1.2948 + 2061TIP3 H228203 4.369 2.400 1.920 -1.0053 -1.4858 -0.3071 + 2062TIP3 OH228204 5.353 7.449 7.527 0.2681 -0.0516 -0.5063 + 2062TIP3 H128205 5.368 7.521 7.467 0.6498 -0.8578 -1.4061 + 2062TIP3 H228206 5.267 7.415 7.504 -0.8076 1.3026 1.2191 + 2063TIP3 OH228207 5.856 1.462 1.451 0.0279 -0.4040 -0.6507 + 2063TIP3 H128208 5.813 1.547 1.445 0.7761 -0.0004 -0.4486 + 2063TIP3 H228209 5.930 1.469 1.390 2.0964 0.3293 1.7916 + 2064TIP3 OH228210 6.135 2.308 8.770 0.0521 -0.1992 0.8222 + 2064TIP3 H128211 6.127 2.311 8.675 2.1259 0.4052 0.5960 + 2064TIP3 H228212 6.127 2.216 8.792 1.1492 -0.5617 -0.1604 + 2065TIP3 OH228213 0.486 3.530 0.998 -0.8440 0.3025 -0.0624 + 2065TIP3 H128214 0.436 3.607 1.028 -1.5679 0.8203 -2.3192 + 2065TIP3 H228215 0.461 3.460 1.058 -0.4808 1.7098 1.8179 + 2066TIP3 OH228216 3.316 1.557 0.470 -0.0308 -0.2817 -0.9068 + 2066TIP3 H128217 3.407 1.574 0.495 -0.7601 1.1153 1.0460 + 2066TIP3 H228218 3.322 1.521 0.381 2.3229 1.6114 -1.6317 + 2067TIP3 OH228219 5.396 5.123 7.519 -0.4629 0.5072 -0.2270 + 2067TIP3 H128220 5.396 5.215 7.544 -1.5437 0.4619 0.0046 + 2067TIP3 H228221 5.304 5.105 7.495 -0.3249 -0.5761 0.0031 + 2068TIP3 OH228222 3.881 2.676 6.555 0.0442 0.4152 -0.2983 + 2068TIP3 H128223 3.971 2.707 6.551 0.0125 0.5213 -0.1999 + 2068TIP3 H228224 3.828 2.750 6.527 0.0826 -0.2103 -2.1591 + 2069TIP3 OH228225 4.460 6.918 8.951 0.5760 0.2733 0.6145 + 2069TIP3 H128226 4.498 6.894 8.866 0.0076 0.3582 0.3300 + 2069TIP3 H228227 4.485 7.010 8.963 2.7760 -0.4006 1.7145 + 2070TIP3 OH228228 4.396 7.215 9.130 0.0115 -0.4198 0.1961 + 2070TIP3 H128229 4.442 7.206 9.214 2.1106 0.2442 -0.8239 + 2070TIP3 H228230 4.310 7.248 9.154 0.0320 -1.6215 2.1974 + 2071TIP3 OH228231 1.974 5.702 0.872 0.0944 -0.4165 -0.0723 + 2071TIP3 H128232 1.991 5.667 0.785 -1.7922 -0.4244 -0.4621 + 2071TIP3 H228233 1.942 5.627 0.923 0.1067 -0.1714 0.3023 + 2072TIP3 OH228234 5.892 3.798 0.708 0.1782 -0.0570 -0.1609 + 2072TIP3 H128235 5.875 3.828 0.798 0.6662 -2.5925 0.8569 + 2072TIP3 H228236 5.807 3.803 0.665 -0.4922 -0.6144 1.0395 + 2073TIP3 OH228237 0.453 1.962 8.850 -0.0827 0.4839 0.0801 + 2073TIP3 H128238 0.384 1.896 8.844 -1.2229 1.7270 -1.6811 + 2073TIP3 H228239 0.522 1.920 8.901 -1.9069 -1.0045 1.5079 + 2074TIP3 OH228240 6.074 4.656 0.645 -0.4030 -0.3906 -0.1216 + 2074TIP3 H128241 6.122 4.603 0.709 -2.5944 -1.1673 0.9913 + 2074TIP3 H228242 6.080 4.745 0.678 2.4783 0.0199 -1.4767 + 2075TIP3 OH228243 3.166 6.136 0.679 0.0104 -0.3560 0.2620 + 2075TIP3 H128244 3.082 6.097 0.707 -1.3084 0.9983 -1.5803 + 2075TIP3 H228245 3.165 6.223 0.718 0.5752 -0.3203 0.1965 + 2076TIP3 OH228246 5.991 4.466 1.046 -0.2161 -0.0229 0.0629 + 2076TIP3 H128247 5.905 4.459 1.088 -0.3151 -1.6689 -0.3301 + 2076TIP3 H228248 5.989 4.398 0.978 1.8001 -0.8246 0.7572 + 2077TIP3 OH228249 6.362 1.692 3.308 0.0022 0.1735 -0.0419 + 2077TIP3 H128250 6.422 1.620 3.286 -1.5671 -0.5699 -2.3377 + 2077TIP3 H228251 6.415 1.771 3.298 2.0796 -0.5320 3.6149 + 2078TIP3 OH228252 0.554 3.158 8.669 -0.4622 0.3029 0.0364 + 2078TIP3 H128253 0.624 3.095 8.682 -0.4343 0.8297 3.1956 + 2078TIP3 H228254 0.506 3.126 8.592 1.9239 -1.2318 -0.8909 + 2079TIP3 OH228255 2.775 6.551 0.738 0.0568 0.1885 0.7365 + 2079TIP3 H128256 2.715 6.531 0.666 -0.9773 1.9774 1.0248 + 2079TIP3 H228257 2.823 6.628 0.709 2.6975 -1.4957 0.2994 + 2080TIP3 OH228258 5.893 5.581 1.245 -0.4995 -0.1296 -0.1902 + 2080TIP3 H128259 5.926 5.505 1.293 -0.7655 -0.4050 -0.4397 + 2080TIP3 H228260 5.833 5.623 1.307 0.5072 0.5210 0.3587 + 2081TIP3 OH228261 5.521 5.702 7.787 0.3607 0.0053 -0.1877 + 2081TIP3 H128262 5.585 5.654 7.733 -1.8327 -0.4797 -2.5729 + 2081TIP3 H228263 5.441 5.651 7.780 -0.9464 1.8297 0.7065 + 2082TIP3 OH228264 2.564 5.974 9.973 0.2895 0.3869 0.1134 + 2082TIP3 H128265 2.628 5.943 9.909 0.4563 -0.0625 0.4943 + 2082TIP3 H228266 2.616 6.015 10.043 0.1377 0.4069 0.2183 + 2083TIP3 OH228267 4.426 5.952 0.740 0.7699 -0.4096 0.0543 + 2083TIP3 H128268 4.404 5.899 0.817 1.1291 -0.4083 0.1594 + 2083TIP3 H228269 4.425 5.889 0.668 0.2503 -0.3759 0.0274 + 2084TIP3 OH228270 0.197 2.307 0.460 0.4021 0.3547 -0.3946 + 2084TIP3 H128271 0.174 2.320 0.368 0.9754 -0.3701 -0.6503 + 2084TIP3 H228272 0.158 2.382 0.505 1.4688 1.5841 -1.4444 + 2085TIP3 OH228273 3.860 5.264 1.641 -0.2832 -0.2678 -0.3789 + 2085TIP3 H128274 3.937 5.255 1.585 -0.0852 0.2146 -0.1848 + 2085TIP3 H228275 3.896 5.280 1.728 -0.5998 0.8667 -0.4389 + 2086TIP3 OH228276 2.680 2.683 2.472 0.1400 0.1717 -1.6773 + 2086TIP3 H128277 2.713 2.618 2.534 -0.8135 -0.0761 -1.4259 + 2086TIP3 H228278 2.593 2.653 2.448 -0.7281 1.8384 -0.8155 + 2087TIP3 OH228279 5.293 2.173 0.851 0.5857 0.6683 0.0342 + 2087TIP3 H128280 5.337 2.182 0.766 0.8798 1.6631 0.2779 + 2087TIP3 H228281 5.359 2.200 0.915 -0.0025 1.0287 0.4999 + 2088TIP3 OH228282 0.598 6.309 2.078 -0.2914 0.6274 0.9799 + 2088TIP3 H128283 0.578 6.288 2.169 -0.2249 -0.2099 0.8107 + 2088TIP3 H228284 0.586 6.226 2.031 -1.4126 1.2952 0.0333 + 2089TIP3 OH228285 5.641 6.321 9.258 0.3463 -0.2459 0.6973 + 2089TIP3 H128286 5.651 6.331 9.352 2.4068 -0.7160 0.5714 + 2089TIP3 H228287 5.612 6.407 9.227 0.2653 0.0841 1.6769 + 2090TIP3 OH228288 4.229 1.567 7.043 0.1348 -0.0525 0.2232 + 2090TIP3 H128289 4.239 1.661 7.060 -0.5435 0.4964 -2.0532 + 2090TIP3 H228290 4.306 1.544 6.991 0.5101 -0.8708 1.1288 + 2091TIP3 OH228291 5.500 2.018 0.125 0.2751 0.0987 0.4699 + 2091TIP3 H128292 5.558 1.945 0.102 0.1528 0.0196 0.4093 + 2091TIP3 H228293 5.558 2.085 0.159 0.3189 -0.2804 1.1558 + 2092TIP3 OH228294 3.120 1.423 1.188 0.2898 0.6939 0.4253 + 2092TIP3 H128295 3.174 1.450 1.262 0.6162 2.0142 -0.2685 + 2092TIP3 H228296 3.178 1.370 1.134 0.9840 2.2711 -0.4161 + 2093TIP3 OH228297 0.246 3.387 0.284 0.0663 0.5361 0.7599 + 2093TIP3 H128298 0.320 3.380 0.225 -1.2342 1.1985 -1.0450 + 2093TIP3 H228299 0.273 3.452 0.349 1.8414 -0.8168 1.4501 + 2094TIP3 OH228300 4.871 3.549 9.884 0.2586 0.6850 -0.7984 + 2094TIP3 H128301 4.932 3.599 9.938 0.5114 1.1994 -1.5475 + 2094TIP3 H228302 4.924 3.478 9.848 0.0270 0.1837 -0.1720 + 2095TIP3 OH228303 0.756 5.461 7.071 0.2525 0.0879 -0.5601 + 2095TIP3 H128304 0.665 5.489 7.069 -0.0887 -1.0175 -1.2307 + 2095TIP3 H228305 0.766 5.404 6.995 0.8745 -1.6917 0.7680 + 2096TIP3 OH228306 0.805 5.992 0.368 -0.3416 -0.4989 0.0771 + 2096TIP3 H128307 0.860 5.974 0.292 0.6083 -1.3504 0.9231 + 2096TIP3 H228308 0.837 6.075 0.403 1.0488 -1.3984 1.0596 + 2097TIP3 OH228309 3.007 4.109 1.566 0.7681 0.1940 0.9676 + 2097TIP3 H128310 2.987 4.050 1.639 -0.5120 1.4635 1.6899 + 2097TIP3 H228311 3.051 4.053 1.502 2.5768 -0.8324 2.9556 + 2098TIP3 OH228312 5.554 0.090 7.618 -0.2638 -0.1710 -0.2467 + 2098TIP3 H128313 5.614 0.109 7.546 0.1977 -0.3648 0.0804 + 2098TIP3 H228314 5.486 0.157 7.612 0.0758 0.1495 -0.5236 + 2099TIP3 OH228315 0.052 4.722 8.365 0.9516 -0.0679 -0.2779 + 2099TIP3 H128316 0.052 4.627 8.375 0.6761 -0.0144 0.2540 + 2099TIP3 H228317 0.093 4.737 8.280 0.7137 -0.6737 -0.5041 + 2100TIP3 OH228318 6.419 2.613 8.147 0.5780 -0.1711 -0.3419 + 2100TIP3 H128319 6.334 2.571 8.157 1.6270 -2.4799 -0.6242 + 2100TIP3 H228320 6.397 2.705 8.128 -1.8560 -0.8100 -1.0926 + 2101TIP3 OH228321 4.042 6.308 2.974 0.2107 0.0578 -0.0210 + 2101TIP3 H128322 3.969 6.315 3.036 0.4622 0.7285 0.2149 + 2101TIP3 H228323 4.035 6.220 2.938 -0.6571 0.0848 0.0721 + 2102TIP3 OH228324 5.249 3.147 9.140 0.5298 -0.2519 -0.5113 + 2102TIP3 H128325 5.337 3.127 9.108 1.4303 1.6086 0.6704 + 2102TIP3 H228326 5.219 3.219 9.085 -0.1588 -0.6633 -0.6937 + 2103TIP3 OH228327 2.445 4.092 1.015 -0.9388 -0.3450 -0.5182 + 2103TIP3 H128328 2.483 4.180 1.020 3.6436 -1.8231 -3.0836 + 2103TIP3 H228329 2.446 4.060 1.105 2.9199 0.3306 -0.1720 + 2104TIP3 OH228330 1.735 5.914 8.204 -0.3965 -0.4139 0.1119 + 2104TIP3 H128331 1.710 5.981 8.269 -0.0676 -0.3911 0.2209 + 2104TIP3 H228332 1.806 5.955 8.154 -1.7669 0.2070 -1.3781 + 2105TIP3 OH228333 3.925 5.926 7.625 0.2617 -0.0769 -0.0654 + 2105TIP3 H128334 3.942 5.841 7.585 -2.9276 -0.5098 -0.7779 + 2105TIP3 H228335 3.848 5.959 7.579 0.8978 2.8640 0.7539 + 2106TIP3 OH228336 5.455 1.081 8.144 -0.1382 -0.4018 0.5379 + 2106TIP3 H128337 5.487 1.130 8.220 -0.5720 0.7188 0.0147 + 2106TIP3 H228338 5.372 1.124 8.121 0.1872 -0.4636 -0.8109 + 2107TIP3 OH228339 0.118 1.940 1.123 -0.5172 -0.2422 0.0859 + 2107TIP3 H128340 0.204 1.962 1.159 -0.2222 0.0326 -0.7564 + 2107TIP3 H228341 0.110 1.846 1.139 -0.1018 -0.2537 0.2637 + 2108TIP3 OH228342 0.712 5.867 0.603 -0.0769 0.3215 0.1937 + 2108TIP3 H128343 0.753 5.781 0.596 -1.0086 -0.0303 -1.5699 + 2108TIP3 H228344 0.734 5.910 0.520 -0.1155 1.5712 0.8157 + 2109TIP3 OH228345 5.838 1.153 7.812 -0.0979 -0.1783 -0.4664 + 2109TIP3 H128346 5.803 1.064 7.809 -1.7786 0.4445 -0.3941 + 2109TIP3 H228347 5.870 1.164 7.901 -2.8506 0.2925 0.5900 + 2110TIP3 OH228348 0.695 5.915 9.682 0.1521 0.2782 -0.0528 + 2110TIP3 H128349 0.726 5.835 9.640 -2.1582 -1.0163 0.5733 + 2110TIP3 H228350 0.606 5.926 9.650 0.3657 2.5757 -0.0312 + 2111TIP3 OH228351 5.578 1.823 2.474 0.3245 0.4870 0.2319 + 2111TIP3 H128352 5.648 1.875 2.433 0.8003 0.1280 0.5838 + 2111TIP3 H228353 5.608 1.809 2.564 -1.5317 2.8350 1.3187 + 2112TIP3 OH228354 5.991 0.610 0.192 0.3542 0.6439 -0.3090 + 2112TIP3 H128355 6.047 0.687 0.195 1.0944 0.1198 -0.4250 + 2112TIP3 H228356 6.044 0.543 0.149 -0.0638 -0.1058 0.3141 + 2113TIP3 OH228357 2.381 0.688 1.033 -0.3701 0.1679 -0.2322 + 2113TIP3 H128358 2.412 0.778 1.020 1.9077 -0.4307 0.4943 + 2113TIP3 H228359 2.430 0.638 0.968 -0.3448 -0.7592 0.4930 + 2114TIP3 OH228360 6.613 0.332 9.758 -0.4125 0.2885 -0.5162 + 2114TIP3 H128361 6.527 0.319 9.719 -0.4523 -0.5796 -0.1577 + 2114TIP3 H228362 6.658 0.247 9.748 -0.6689 -0.1945 1.8686 + 2115TIP3 OH228363 2.301 7.367 0.348 0.1727 0.1581 0.1590 + 2115TIP3 H128364 2.344 7.371 0.434 0.0786 -1.5936 0.3255 + 2115TIP3 H228365 2.341 7.291 0.305 1.9240 2.3106 -2.3335 + 2116TIP3 OH228366 5.701 6.341 0.768 -0.2017 -0.4094 -0.4239 + 2116TIP3 H128367 5.684 6.277 0.700 0.8247 -0.8718 -0.2546 + 2116TIP3 H228368 5.614 6.373 0.793 -0.5782 0.3714 -2.4918 + 2117TIP3 OH228369 0.717 5.397 7.339 -0.2430 -0.3429 0.0617 + 2117TIP3 H128370 0.715 5.424 7.247 -2.0929 0.0098 0.1637 + 2117TIP3 H228371 0.710 5.302 7.336 0.2096 -0.3742 -0.1583 + 2118TIP3 OH228372 3.186 3.086 2.064 -0.0788 -1.1142 0.2606 + 2118TIP3 H128373 3.207 3.047 2.149 1.2690 1.7014 1.3085 + 2118TIP3 H228374 3.095 3.116 2.074 -0.5301 -2.3487 0.0441 + 2119TIP3 OH228375 3.158 2.368 7.146 -0.7954 0.2070 -0.0317 + 2119TIP3 H128376 3.097 2.421 7.196 -0.8019 -1.4309 1.8248 + 2119TIP3 H228377 3.169 2.288 7.198 1.2484 -0.4791 -1.3856 + 2120TIP3 OH228378 1.359 3.908 0.201 -0.6832 0.2109 -0.3094 + 2120TIP3 H128379 1.327 3.933 0.287 -0.4159 0.6171 -0.3246 + 2120TIP3 H228380 1.400 3.987 0.166 0.8836 -0.4207 -0.0367 + 2121TIP3 OH228381 0.692 6.200 1.282 0.0284 -0.0040 -0.1829 + 2121TIP3 H128382 0.785 6.210 1.303 -0.0803 0.3278 0.1490 + 2121TIP3 H228383 0.689 6.193 1.187 0.6608 -2.9127 -0.0728 + 2122TIP3 OH228384 0.023 0.282 3.006 0.2545 0.1178 -0.7260 + 2122TIP3 H128385 -0.069 0.292 2.984 0.3914 1.3156 -0.7930 + 2122TIP3 H228386 0.025 0.284 3.102 0.1856 -0.1579 -0.7185 + 2123TIP3 OH228387 3.168 2.034 0.970 0.1477 -0.1389 0.0640 + 2123TIP3 H128388 3.133 1.959 1.019 -0.6257 0.6425 0.7263 + 2123TIP3 H228389 3.253 2.052 1.011 -0.3355 0.2814 0.8976 + 2124TIP3 OH228390 7.211 7.236 7.750 0.1124 0.2491 -0.7162 + 2124TIP3 H128391 7.188 7.155 7.705 0.8060 0.7256 -1.9802 + 2124TIP3 H228392 7.239 7.208 7.837 -1.6881 -0.6514 -0.3989 + 2125TIP3 OH228393 2.272 5.585 1.689 -0.0726 0.4407 0.0740 + 2125TIP3 H128394 2.222 5.623 1.762 0.2720 0.9925 0.0294 + 2125TIP3 H228395 2.236 5.497 1.679 1.3054 -0.4601 2.3324 + 2126TIP3 OH228396 3.529 7.172 9.183 -0.1678 0.1579 -0.6430 + 2126TIP3 H128397 3.479 7.125 9.250 -2.0181 -1.8298 -3.2193 + 2126TIP3 H228398 3.537 7.261 9.218 -1.6996 -0.5548 1.8539 + 2127TIP3 OH228399 7.593 7.203 0.663 0.3117 0.5559 0.1420 + 2127TIP3 H128400 7.535 7.144 0.712 1.3152 -0.4234 0.1968 + 2127TIP3 H228401 7.576 7.183 0.571 -0.5983 1.4397 0.0990 + 2128TIP3 OH228402 6.789 6.085 2.227 -0.2385 -0.1412 0.0904 + 2128TIP3 H128403 6.710 6.047 2.188 -0.0353 0.6272 -1.1219 + 2128TIP3 H228404 6.844 6.109 2.153 0.5220 0.6331 0.8772 + 2129TIP3 OH228405 1.357 4.000 7.389 -0.4064 0.2743 -0.1767 + 2129TIP3 H128406 1.351 3.977 7.296 0.4470 1.2117 -0.4907 + 2129TIP3 H228407 1.324 4.089 7.394 -0.3116 0.2815 0.3943 + 2130TIP3 OH228408 2.198 6.028 6.885 0.6331 -0.0208 0.6164 + 2130TIP3 H128409 2.159 5.950 6.845 1.8295 -0.1254 -0.3884 + 2130TIP3 H228410 2.179 6.099 6.824 1.4370 0.0491 0.4379 + 2131TIP3 OH228411 2.704 1.745 8.776 0.3472 -0.0956 0.3305 + 2131TIP3 H128412 2.769 1.739 8.706 -0.7539 -2.1938 -0.6265 + 2131TIP3 H228413 2.631 1.794 8.738 1.1249 1.8884 1.2612 + 2132TIP3 OH228414 6.399 5.731 7.239 0.0826 -0.2404 0.1766 + 2132TIP3 H128415 6.441 5.779 7.167 -2.0904 1.4282 -0.0916 + 2132TIP3 H228416 6.313 5.707 7.204 -1.5360 1.6533 2.4948 + 2133TIP3 OH228417 5.754 1.212 9.214 0.3339 -0.2877 0.5570 + 2133TIP3 H128418 5.673 1.260 9.200 -0.1104 -1.4422 -1.2301 + 2133TIP3 H228419 5.823 1.277 9.201 -0.2164 -0.1690 -2.7593 + 2134TIP3 OH228420 3.576 0.362 8.850 0.1256 -0.4985 -0.1146 + 2134TIP3 H128421 3.491 0.331 8.881 0.7805 -1.7386 0.5131 + 2134TIP3 H228422 3.599 0.304 8.777 0.3504 -0.0420 -0.4170 + 2135TIP3 OH228423 6.745 0.483 7.437 0.1800 0.0475 0.5468 + 2135TIP3 H128424 6.771 0.458 7.525 0.3245 0.2381 0.5586 + 2135TIP3 H228425 6.728 0.577 7.443 0.3250 0.0877 0.3401 + 2136TIP3 OH228426 1.779 5.218 2.420 -0.3669 0.6736 -0.0287 + 2136TIP3 H128427 1.702 5.221 2.477 1.3730 1.5481 2.4677 + 2136TIP3 H228428 1.806 5.126 2.421 -1.8495 0.1548 -1.7415 + 2137TIP3 OH228429 0.337 2.017 2.366 -0.4428 -0.0633 0.5895 + 2137TIP3 H128430 0.371 1.988 2.281 0.0490 -2.8165 1.6073 + 2137TIP3 H228431 0.390 2.093 2.388 0.5475 -0.2819 -0.8474 + 2138TIP3 OH228432 7.236 5.426 7.038 0.1948 -0.2479 -0.1516 + 2138TIP3 H128433 7.255 5.518 7.052 0.1415 -0.2367 -0.1503 + 2138TIP3 H228434 7.141 5.418 7.054 0.2428 -0.3480 0.0840 + 2139TIP3 OH228435 6.991 6.521 9.488 -0.6323 -0.4384 -0.1788 + 2139TIP3 H128436 6.907 6.565 9.500 -0.3659 -0.3061 1.5252 + 2139TIP3 H228437 7.049 6.589 9.455 -1.0478 -0.3986 -0.8540 + 2140TIP3 OH228438 3.218 1.392 7.873 -0.3886 -0.5060 -0.3514 + 2140TIP3 H128439 3.184 1.397 7.963 -0.6211 -3.4792 -0.1511 + 2140TIP3 H228440 3.152 1.343 7.825 0.8740 -1.1698 -1.4873 + 2141TIP3 OH228441 6.436 4.998 7.733 0.5387 -0.7027 -0.2132 + 2141TIP3 H128442 6.509 5.049 7.769 -0.1444 -0.0469 0.2848 + 2141TIP3 H228443 6.463 4.977 7.644 1.5980 -1.0041 0.1668 + 2142TIP3 OH228444 3.422 3.774 1.740 -0.2288 0.0571 0.4209 + 2142TIP3 H128445 3.497 3.831 1.757 -0.6551 0.5269 0.7945 + 2142TIP3 H228446 3.376 3.770 1.824 -1.4384 0.9948 -0.1581 + 2143TIP3 OH228447 5.872 7.029 2.964 0.3963 -0.1556 -0.1294 + 2143TIP3 H128448 5.936 7.028 3.035 0.3681 0.4716 -0.0887 + 2143TIP3 H228449 5.819 7.106 2.981 0.5504 0.1453 -0.9642 + 2144TIP3 OH228450 2.300 1.330 1.812 -0.3205 -0.1535 -0.2642 + 2144TIP3 H128451 2.238 1.385 1.765 -2.3663 -2.8734 -0.9891 + 2144TIP3 H228452 2.273 1.336 1.904 -0.5300 0.0484 -0.3387 + 2145TIP3 OH228453 7.115 4.366 0.280 0.1334 0.4085 -0.0992 + 2145TIP3 H128454 7.110 4.296 0.215 0.2869 -0.1577 0.4849 + 2145TIP3 H228455 7.151 4.440 0.232 -0.4123 0.2176 -0.8274 + 2146TIP3 OH228456 6.765 6.108 0.887 -0.2788 0.5276 0.3416 + 2146TIP3 H128457 6.720 6.157 0.819 -1.5484 0.0590 0.8212 + 2146TIP3 H228458 6.771 6.169 0.961 -0.4543 0.4711 0.4024 + 2147TIP3 OH228459 0.298 1.319 8.708 0.4031 -0.1380 -0.5319 + 2147TIP3 H128460 0.301 1.245 8.648 -0.5975 -0.6371 0.0049 + 2147TIP3 H228461 0.232 1.377 8.670 0.7112 0.1697 -0.6040 + 2148TIP3 OH228462 1.933 3.874 9.026 0.6175 -0.0759 -0.2194 + 2148TIP3 H128463 1.867 3.818 8.984 0.6138 0.5143 -1.0171 + 2148TIP3 H228464 1.994 3.896 8.956 1.7773 -0.7495 0.5369 + 2149TIP3 OH228465 6.107 2.257 9.192 0.3356 0.1478 0.2608 + 2149TIP3 H128466 6.025 2.210 9.176 -0.0573 1.0441 -0.4731 + 2149TIP3 H228467 6.092 2.306 9.273 0.2959 -0.0157 0.3524 + 2150TIP3 OH228468 6.347 5.634 2.646 0.2661 -0.0280 -0.1792 + 2150TIP3 H128469 6.340 5.727 2.667 -0.9988 0.0472 -0.8322 + 2150TIP3 H228470 6.271 5.595 2.689 1.1377 -0.8847 0.6299 + 2151TIP3 OH228471 1.827 0.406 1.241 -0.2369 -0.2346 -0.2761 + 2151TIP3 H128472 1.840 0.319 1.279 0.0966 -0.1499 -0.1941 + 2151TIP3 H228473 1.897 0.416 1.177 0.0812 0.2065 0.1349 + 2152TIP3 OH228474 5.857 3.388 0.509 0.0632 0.0614 0.6955 + 2152TIP3 H128475 5.781 3.362 0.561 0.1221 -0.7776 0.3827 + 2152TIP3 H228476 5.906 3.447 0.566 -0.2881 -0.2103 1.2927 + 2153TIP3 OH228477 1.667 5.237 6.679 0.0923 0.0642 0.6204 + 2153TIP3 H128478 1.746 5.183 6.673 1.1224 1.4260 1.1621 + 2153TIP3 H228479 1.680 5.306 6.614 -1.0943 -0.2104 0.0730 + 2154TIP3 OH228480 1.211 7.068 8.316 0.4192 -0.8443 -0.1409 + 2154TIP3 H128481 1.215 7.039 8.407 3.0138 -1.3241 -0.3478 + 2154TIP3 H228482 1.264 7.005 8.267 -1.3443 -0.9183 -2.1307 + 2155TIP3 OH228483 1.063 5.649 1.752 0.1697 -0.4782 -0.2167 + 2155TIP3 H128484 1.097 5.680 1.668 -2.1097 1.0269 -0.6955 + 2155TIP3 H228485 1.123 5.579 1.779 0.8239 -1.2257 -3.2353 + 2156TIP3 OH228486 0.091 3.049 9.158 0.0531 0.8549 -0.1887 + 2156TIP3 H128487 0.170 3.079 9.205 1.1762 0.0069 -1.4462 + 2156TIP3 H228488 0.108 2.956 9.142 -1.7455 0.3781 0.4927 + 2157TIP3 OH228489 5.793 7.470 2.045 -0.6525 -0.3111 0.2717 + 2157TIP3 H128490 5.865 7.415 2.076 0.0648 0.9216 0.8820 + 2157TIP3 H228491 5.782 7.536 2.113 -1.5706 0.2292 -0.3727 + 2158TIP3 OH228492 1.167 1.637 7.267 -0.8965 -0.2873 -0.1958 + 2158TIP3 H128493 1.192 1.546 7.281 1.4137 0.3072 0.0203 + 2158TIP3 H228494 1.202 1.659 7.181 0.1619 0.8468 0.4824 + 2159TIP3 OH228495 2.763 1.742 7.926 0.0985 -0.0853 -0.4840 + 2159TIP3 H128496 2.807 1.658 7.919 -0.1534 -0.1753 -1.1293 + 2159TIP3 H228497 2.834 1.806 7.935 0.2502 -0.4667 1.3615 + 2160TIP3 OH228498 7.555 2.825 0.480 -0.4751 0.2980 -0.0701 + 2160TIP3 H128499 7.514 2.783 0.556 -1.4532 0.0279 -0.7307 + 2160TIP3 H228500 7.648 2.831 0.503 -0.3682 -1.8507 0.2225 + 2161TIP3 OH228501 1.814 2.693 1.664 -0.1944 -0.1930 -0.2036 + 2161TIP3 H128502 1.872 2.676 1.738 -2.3462 -0.3999 1.5312 + 2161TIP3 H228503 1.824 2.616 1.607 1.7714 0.1431 -0.3840 + 2162TIP3 OH228504 1.132 7.417 9.199 -0.6202 0.1768 0.5085 + 2162TIP3 H128505 1.054 7.380 9.240 -0.4387 -0.7678 0.0544 + 2162TIP3 H228506 1.201 7.407 9.265 -0.0884 -2.2914 -0.3149 + 2163TIP3 OH228507 1.464 1.188 2.221 -0.0106 0.0210 0.6629 + 2163TIP3 H128508 1.399 1.129 2.183 -0.0962 0.6146 -0.1309 + 2163TIP3 H228509 1.428 1.212 2.306 0.1591 -1.2904 1.1296 + 2164TIP3 OH228510 3.083 2.705 2.854 -0.6126 -0.3005 -0.0114 + 2164TIP3 H128511 3.140 2.782 2.858 -0.8185 -0.1820 0.9156 + 2164TIP3 H228512 3.124 2.641 2.913 -1.1316 -0.4110 0.2426 + 2165TIP3 OH228513 4.094 1.543 0.723 0.2736 -0.0201 0.0721 + 2165TIP3 H128514 4.141 1.464 0.696 0.2446 -0.4837 1.3538 + 2165TIP3 H228515 4.021 1.511 0.776 -0.1721 0.8301 -0.0093 + 2166TIP3 OH228516 2.887 6.702 9.193 0.1006 0.2009 -0.2370 + 2166TIP3 H128517 2.859 6.611 9.206 -0.1706 0.3699 0.3982 + 2166TIP3 H228518 2.858 6.748 9.272 1.1130 0.6346 -0.1000 + 2167TIP3 OH228519 6.583 7.389 8.837 -0.2735 -0.5973 0.1218 + 2167TIP3 H128520 6.620 7.472 8.809 0.2752 -1.0128 -0.4239 + 2167TIP3 H228521 6.504 7.412 8.886 0.9192 0.3319 1.6798 + 2168TIP3 OH228522 0.803 3.488 9.117 0.0634 0.1054 0.1597 + 2168TIP3 H128523 0.765 3.520 9.035 -0.9030 0.1419 0.6064 + 2168TIP3 H228524 0.797 3.393 9.111 1.5865 0.0302 -0.5381 + 2169TIP3 OH228525 5.591 5.616 0.294 -0.1898 0.8059 0.2284 + 2169TIP3 H128526 5.600 5.700 0.341 -0.7882 0.6043 0.7076 + 2169TIP3 H228527 5.654 5.623 0.222 -0.5258 1.8333 0.0180 + 2170TIP3 OH228528 1.055 7.108 7.100 -1.0330 -0.3845 0.4199 + 2170TIP3 H128529 1.035 7.098 7.007 2.3056 0.0784 -0.4873 + 2170TIP3 H228530 1.072 7.018 7.130 -0.6256 -0.3876 0.1830 + 2171TIP3 OH228531 5.835 2.065 8.324 -0.3772 -0.6970 0.2386 + 2171TIP3 H128532 5.761 2.021 8.284 1.6156 -1.9766 -2.3505 + 2171TIP3 H228533 5.803 2.154 8.343 -2.8451 -1.5477 0.3276 + 2172TIP3 OH228534 3.297 4.594 2.240 -0.3316 -0.8632 0.6579 + 2172TIP3 H128535 3.220 4.641 2.270 0.3069 1.2965 -0.8114 + 2172TIP3 H228536 3.358 4.596 2.314 0.1936 1.9358 0.2520 + 2173TIP3 OH228537 5.740 0.876 2.037 -0.1583 0.0166 0.3048 + 2173TIP3 H128538 5.684 0.862 2.113 -2.8232 1.9244 -1.0993 + 2173TIP3 H228539 5.679 0.883 1.964 2.0064 1.5007 -1.5006 + 2174TIP3 OH228540 7.054 1.140 2.125 -0.3731 0.0029 -0.3584 + 2174TIP3 H128541 7.116 1.090 2.072 -1.4928 -0.9540 -0.7945 + 2174TIP3 H228542 7.106 1.172 2.199 1.3094 1.6566 -2.1450 + 2175TIP3 OH228543 0.591 2.970 1.691 -0.1090 -0.4392 -0.3982 + 2175TIP3 H128544 0.683 2.966 1.663 -0.8527 -0.7862 -3.0684 + 2175TIP3 H228545 0.583 2.900 1.756 1.2646 -1.1955 -1.0036 + 2176TIP3 OH228546 1.643 4.597 1.943 0.0336 0.6639 -0.7705 + 2176TIP3 H128547 1.699 4.675 1.935 0.3679 0.4053 -0.9804 + 2176TIP3 H228548 1.677 4.551 2.019 -0.7544 1.1903 -0.0806 + 2177TIP3 OH228549 4.394 0.993 2.820 -0.0102 0.3060 -0.3560 + 2177TIP3 H128550 4.446 0.927 2.866 -0.5013 0.7642 0.9303 + 2177TIP3 H228551 4.447 1.072 2.824 -0.4622 0.5926 0.3252 + 2178TIP3 OH228552 3.635 1.917 6.754 0.4657 -0.1962 -0.0672 + 2178TIP3 H128553 3.655 1.998 6.801 -0.0574 0.7341 -1.3585 + 2178TIP3 H228554 3.542 1.901 6.771 -0.3494 1.3975 -2.4376 + 2179TIP3 OH228555 7.013 2.475 7.291 0.1465 -0.0586 0.1460 + 2179TIP3 H128556 7.027 2.381 7.292 -1.5933 -0.3368 -0.0690 + 2179TIP3 H228557 7.019 2.499 7.199 0.3719 0.0124 0.1782 + 2180TIP3 OH228558 6.636 4.691 0.461 -0.3377 0.6929 -0.1330 + 2180TIP3 H128559 6.637 4.611 0.409 0.0494 0.8040 -0.2982 + 2180TIP3 H228560 6.678 4.666 0.544 1.3349 1.1363 -0.8082 + 2181TIP3 OH228561 5.158 3.218 0.880 -0.1045 -0.3467 0.2857 + 2181TIP3 H128562 5.198 3.288 0.829 1.0151 -1.1954 -0.0391 + 2181TIP3 H228563 5.073 3.204 0.839 0.7188 -0.9373 -1.3273 + 2182TIP3 OH228564 1.508 2.986 1.310 0.7216 0.1032 0.1654 + 2182TIP3 H128565 1.525 2.937 1.229 3.1811 -0.7827 1.1239 + 2182TIP3 H228566 1.496 3.076 1.280 -1.2070 -0.5830 -1.3832 + 2183TIP3 OH228567 4.934 1.251 2.833 0.2579 -0.3076 0.1738 + 2183TIP3 H128568 4.916 1.326 2.890 -0.6636 -0.6330 0.3260 + 2183TIP3 H228569 4.956 1.290 2.749 -0.3355 0.1336 0.2177 + 2184TIP3 OH228570 2.473 2.226 0.262 -0.1100 0.5933 0.0747 + 2184TIP3 H128571 2.403 2.164 0.284 0.1353 0.5456 0.7756 + 2184TIP3 H228572 2.432 2.290 0.204 -0.3468 -0.2649 -0.7217 + 2185TIP3 OH228573 3.657 0.513 1.688 0.3233 0.1666 0.0027 + 2185TIP3 H128574 3.623 0.439 1.638 2.0187 -0.2949 -0.5240 + 2185TIP3 H228575 3.615 0.590 1.651 0.3256 -0.3283 -1.0464 + 2186TIP3 OH228576 0.953 2.878 7.693 -0.0414 -0.3096 0.2296 + 2186TIP3 H128577 0.925 2.795 7.731 1.7686 -0.2552 1.8167 + 2186TIP3 H228578 0.883 2.939 7.714 -0.1218 -0.8190 1.5618 + 2187TIP3 OH228579 0.118 5.278 9.342 -0.6026 -0.2225 -0.2222 + 2187TIP3 H128580 0.062 5.282 9.265 0.0726 -0.0348 -0.7101 + 2187TIP3 H228581 0.088 5.201 9.390 -1.5665 0.1285 -0.2436 + 2188TIP3 OH228582 3.475 6.986 8.417 1.2998 -0.5014 0.7132 + 2188TIP3 H128583 3.536 6.912 8.420 3.3078 0.8563 -1.8886 + 2188TIP3 H228584 3.490 7.032 8.499 -0.3246 -3.0807 2.6058 + 2189TIP3 OH228585 1.283 1.987 0.557 0.0556 -0.3258 -0.5190 + 2189TIP3 H128586 1.255 2.029 0.475 -0.5239 0.3577 0.0118 + 2189TIP3 H228587 1.257 1.896 0.548 -2.1043 0.2058 -0.1956 + 2190TIP3 OH228588 3.331 2.717 1.549 -0.3466 0.3456 -0.2058 + 2190TIP3 H128589 3.253 2.727 1.604 -0.8562 2.0843 -1.1757 + 2190TIP3 H228590 3.297 2.706 1.461 0.4122 -3.7433 -0.1732 + 2191TIP3 OH228591 4.937 0.121 2.091 -0.4490 -0.7042 0.3082 + 2191TIP3 H128592 5.003 0.189 2.076 0.2090 -1.1394 1.0852 + 2191TIP3 H228593 4.896 0.146 2.174 -0.5608 -0.9698 0.3323 + 2192TIP3 OH228594 2.887 1.504 1.100 0.1126 -0.1225 -0.0884 + 2192TIP3 H128595 2.833 1.461 1.166 1.3125 -1.7438 -0.0928 + 2192TIP3 H228596 2.977 1.489 1.129 0.6823 -0.9427 -2.0873 + 2193TIP3 OH228597 7.336 7.411 1.132 -0.5272 0.2963 0.2293 + 2193TIP3 H128598 7.271 7.479 1.147 1.8795 2.9751 -0.6764 + 2193TIP3 H228599 7.395 7.448 1.066 1.4202 -2.3337 0.3279 + 2194TIP3 OH228600 6.702 4.096 1.855 -0.1075 -0.8402 -0.0445 + 2194TIP3 H128601 6.717 4.191 1.853 1.6042 -1.0796 0.1256 + 2194TIP3 H228602 6.667 4.079 1.943 -1.6517 -0.2322 -0.5050 + 2195TIP3 OH228603 4.799 0.485 3.015 -0.3135 0.1885 -0.3413 + 2195TIP3 H128604 4.763 0.443 2.936 -1.7735 0.5841 0.0889 + 2195TIP3 H228605 4.870 0.426 3.043 -0.8055 -0.7686 -1.0610 + 2196TIP3 OH228606 5.777 4.750 8.443 0.1606 0.1695 0.3817 + 2196TIP3 H128607 5.861 4.705 8.435 0.1830 0.1885 0.5120 + 2196TIP3 H228608 5.794 4.820 8.507 0.6745 1.6200 -1.2564 + 2197TIP3 OH228609 1.887 0.127 1.608 -0.8600 -0.6967 -0.7867 + 2197TIP3 H128610 1.868 0.050 1.555 -0.0921 -0.7683 -0.9697 + 2197TIP3 H228611 1.955 0.098 1.669 -1.2531 -0.4297 -0.2075 + 2198TIP3 OH228612 0.921 7.255 9.253 -0.1635 0.1929 -0.5640 + 2198TIP3 H128613 0.852 7.249 9.187 0.5510 0.4128 -1.3446 + 2198TIP3 H228614 0.925 7.167 9.291 -0.1372 -0.1289 -1.2800 + 2199TIP3 OH228615 5.331 5.959 9.357 -0.0386 0.1796 -0.4335 + 2199TIP3 H128616 5.265 5.892 9.377 -0.4022 0.7057 0.1535 + 2199TIP3 H228617 5.409 5.909 9.333 -0.2773 -0.4548 0.0851 + 2200TIP3 OH228618 0.013 4.285 0.395 0.0118 -0.7236 -0.4099 + 2200TIP3 H128619 -0.036 4.362 0.426 1.0648 -0.4718 0.7060 + 2200TIP3 H228620 -0.046 4.212 0.409 -0.2418 -0.3638 0.4675 + 2201TIP3 OH228621 0.933 0.122 1.873 -0.1190 -0.0563 0.2158 + 2201TIP3 H128622 1.006 0.097 1.929 0.9466 -3.2660 -2.3061 + 2201TIP3 H228623 0.971 0.133 1.786 -2.2118 1.3905 -0.6257 + 2202TIP3 OH228624 7.284 2.410 9.067 0.2820 0.0407 -0.9676 + 2202TIP3 H128625 7.191 2.430 9.068 -0.0479 -1.3776 -0.7115 + 2202TIP3 H228626 7.290 2.323 9.107 1.7303 0.1778 -0.8435 + 2203TIP3 OH228627 2.704 3.987 1.782 -0.0756 0.9683 0.2553 + 2203TIP3 H128628 2.727 4.013 1.871 -2.1961 0.7568 0.9417 + 2203TIP3 H228629 2.647 4.057 1.751 -0.4197 0.4013 -0.4210 + 2204TIP3 OH228630 0.929 4.625 3.072 -0.0741 0.1256 -0.0184 + 2204TIP3 H128631 0.845 4.668 3.059 0.2975 0.9207 0.1554 + 2204TIP3 H228632 0.983 4.654 2.998 0.7850 1.5112 1.0922 + 2205TIP3 OH228633 1.905 4.436 2.039 -0.3940 -0.4240 -0.0132 + 2205TIP3 H128634 1.930 4.446 2.131 0.2060 -1.3443 -0.0672 + 2205TIP3 H228635 1.844 4.363 2.039 -2.2736 1.0540 -0.0495 + 2206TIP3 OH228636 0.444 1.521 9.534 -0.4014 0.1239 -0.0001 + 2206TIP3 H128637 0.427 1.436 9.574 0.6076 0.3508 0.9627 + 2206TIP3 H228638 0.364 1.542 9.487 -1.4869 -0.3403 1.5709 + 2207TIP3 OH228639 0.789 3.909 1.351 0.0420 -0.1435 0.8145 + 2207TIP3 H128640 0.819 3.822 1.377 0.3214 -0.0334 0.8619 + 2207TIP3 H228641 0.701 3.895 1.316 0.6462 -0.6636 -0.5591 + 2208TIP3 OH228642 3.807 0.102 7.253 0.5034 -0.4218 0.3224 + 2208TIP3 H128643 3.725 0.081 7.209 -0.6547 -1.7197 2.8753 + 2208TIP3 H228644 3.875 0.079 7.189 -1.0377 -2.4215 -0.7367 + 2209TIP3 OH228645 5.442 0.147 0.555 0.2363 -0.1505 -0.0158 + 2209TIP3 H128646 5.421 0.085 0.625 1.4304 0.3537 0.8256 + 2209TIP3 H228647 5.537 0.159 0.561 0.0885 1.4752 -0.3750 + 2210TIP3 OH228648 5.117 3.383 2.769 -0.1586 -0.5985 0.0274 + 2210TIP3 H128649 5.032 3.393 2.726 0.1894 -1.2571 -0.8379 + 2210TIP3 H228650 5.116 3.449 2.839 -1.4299 -0.6877 0.1214 + 2211TIP3 OH228651 3.663 0.431 2.264 -0.3393 0.0517 0.3293 + 2211TIP3 H128652 3.709 0.400 2.342 -1.6394 0.2496 1.1918 + 2211TIP3 H228653 3.570 0.421 2.284 -0.7118 0.2413 -1.1428 + 2212TIP3 OH228654 4.909 1.460 9.134 -0.2783 0.7200 0.0698 + 2212TIP3 H128655 4.896 1.548 9.169 0.7855 0.4676 1.1935 + 2212TIP3 H228656 4.960 1.473 9.054 -2.0432 1.2526 -1.0094 + 2213TIP3 OH228657 2.446 2.024 6.767 -0.1669 0.2392 0.6459 + 2213TIP3 H128658 2.397 2.051 6.845 -1.2295 0.2475 -0.0033 + 2213TIP3 H228659 2.524 1.980 6.802 0.3124 1.8420 1.7123 + 2214TIP3 OH228660 3.159 2.349 9.078 -0.0650 0.0743 -0.2784 + 2214TIP3 H128661 3.196 2.266 9.105 1.6769 0.3989 -1.5138 + 2214TIP3 H228662 3.231 2.395 9.034 -1.3879 1.6037 -0.9656 + 2215TIP3 OH228663 7.482 6.042 7.156 -0.5170 -0.3857 0.8764 + 2215TIP3 H128664 7.435 5.970 7.199 -1.7180 -0.0426 0.1855 + 2215TIP3 H228665 7.418 6.079 7.095 0.6436 0.1702 -0.0294 + 2216TIP3 OH228666 7.093 6.300 9.283 -0.1855 0.6252 -0.1129 + 2216TIP3 H128667 7.100 6.215 9.327 1.9929 -0.1980 -1.8949 + 2216TIP3 H228668 7.077 6.363 9.354 -1.4741 -1.1775 1.2866 + 2217TIP3 OH228669 2.901 4.256 0.455 0.1838 -0.1646 -0.5391 + 2217TIP3 H128670 2.874 4.167 0.477 -1.4063 -0.0236 -1.7213 + 2217TIP3 H228671 2.974 4.245 0.395 -0.7906 -0.7375 -1.6620 + 2218TIP3 OH228672 6.110 1.152 7.105 0.3670 -0.3355 0.4980 + 2218TIP3 H128673 6.027 1.143 7.058 0.2780 0.0183 0.5778 + 2218TIP3 H228674 6.177 1.156 7.037 0.2279 0.2827 0.3939 + 2219TIP3 OH228675 5.079 0.732 8.080 0.0007 0.0094 0.0329 + 2219TIP3 H128676 5.110 0.730 7.989 -1.9500 -0.7857 -0.6660 + 2219TIP3 H228677 5.079 0.825 8.103 0.2498 0.2455 -0.8760 + 2220TIP3 OH228678 5.121 1.065 8.906 0.3797 -0.0134 0.2741 + 2220TIP3 H128679 5.052 1.121 8.870 0.4467 -1.1392 -1.7486 + 2220TIP3 H228680 5.120 0.988 8.850 1.4027 -1.3140 1.9656 + 2221TIP3 OH228681 6.180 6.678 0.559 0.1458 -0.8764 -1.1730 + 2221TIP3 H128682 6.105 6.669 0.618 1.1931 0.4610 0.4473 + 2221TIP3 H228683 6.145 6.655 0.472 -1.9134 -1.0724 -0.3519 + 2222TIP3 OH228684 4.450 0.469 8.494 0.3580 0.9008 0.1604 + 2222TIP3 H128685 4.503 0.491 8.417 -1.4861 0.4711 -1.3226 + 2222TIP3 H228686 4.360 0.478 8.464 -0.4502 -1.2715 1.6763 + 2223TIP3 OH228687 5.242 4.676 1.095 -0.5384 -0.2298 -0.1071 + 2223TIP3 H128688 5.186 4.625 1.036 -1.4326 2.1581 -1.4512 + 2223TIP3 H228689 5.331 4.657 1.066 -0.9069 -0.1681 -1.3378 + 2224TIP3 OH228690 3.395 4.113 8.309 -0.0792 -0.0222 0.4182 + 2224TIP3 H128691 3.418 4.023 8.329 -2.4159 -1.0096 -0.9347 + 2224TIP3 H228692 3.453 4.137 8.236 -1.5284 -1.6226 -1.3753 + 2225TIP3 OH228693 3.305 6.602 9.224 -0.0577 -0.1421 0.6247 + 2225TIP3 H128694 3.289 6.574 9.314 -0.6092 -2.1754 -0.0587 + 2225TIP3 H228695 3.361 6.534 9.188 0.5563 0.9065 -0.4434 + 2226TIP3 OH228696 7.367 4.303 8.583 -0.2879 -0.3624 -0.0172 + 2226TIP3 H128697 7.416 4.252 8.648 -0.3981 0.2862 0.5893 + 2226TIP3 H228698 7.295 4.246 8.557 -0.9221 -0.1873 1.3145 + 2227TIP3 OH228699 5.680 1.470 2.141 -0.5043 0.0016 -0.4759 + 2227TIP3 H128700 5.683 1.380 2.172 1.4056 0.2678 0.2303 + 2227TIP3 H228701 5.765 1.485 2.100 -1.2698 1.1079 -1.7699 + 2228TIP3 OH228702 1.952 7.321 9.693 -0.1786 0.0432 -0.2169 + 2228TIP3 H128703 1.884 7.327 9.626 -1.4713 -0.1734 1.0512 + 2228TIP3 H228704 2.034 7.322 9.643 -0.9838 2.6827 -1.6611 + 2229TIP3 OH228705 7.030 4.944 0.516 0.1342 0.2432 -0.5426 + 2229TIP3 H128706 7.072 4.973 0.435 -0.2163 0.4718 -0.6443 + 2229TIP3 H228707 7.084 4.981 0.586 2.3395 -2.5728 -0.5898 + 2230TIP3 OH228708 2.403 6.569 1.539 -0.3074 0.3473 0.6405 + 2230TIP3 H128709 2.455 6.499 1.500 -0.1839 1.0025 -0.4219 + 2230TIP3 H228710 2.463 6.644 1.544 -0.4978 0.4480 1.5505 + 2231TIP3 OH228711 6.823 2.053 1.717 -0.2844 -0.2929 -0.5572 + 2231TIP3 H128712 6.815 2.128 1.775 -0.5585 -0.4752 -0.3574 + 2231TIP3 H228713 6.749 2.061 1.656 -1.4465 -1.4058 0.6331 + 2232TIP3 OH228714 5.431 0.338 9.328 0.2863 0.1824 -0.0087 + 2232TIP3 H128715 5.494 0.292 9.272 0.2301 -1.3807 1.1395 + 2232TIP3 H228716 5.413 0.420 9.282 0.4075 -0.9271 -2.1556 + 2233TIP3 OH228717 4.607 1.735 9.532 -0.1102 0.0698 0.4511 + 2233TIP3 H128718 4.682 1.782 9.497 -1.5705 1.1884 -1.3108 + 2233TIP3 H228719 4.584 1.671 9.465 -1.1511 0.1998 0.6672 + 2234TIP3 OH228720 0.108 5.569 9.572 -0.2683 -0.3358 -0.3317 + 2234TIP3 H128721 0.018 5.540 9.558 0.3384 -3.1688 0.9816 + 2234TIP3 H228722 0.161 5.512 9.516 0.8456 -0.0025 0.3476 + 2235TIP3 OH228723 2.908 3.229 1.281 0.3948 0.0030 -0.1684 + 2235TIP3 H128724 2.833 3.264 1.233 -0.5934 -0.4483 0.9983 + 2235TIP3 H228725 2.942 3.159 1.225 -0.1805 0.0843 -0.6254 + 2236TIP3 OH228726 4.322 1.403 8.030 1.1208 0.3987 -0.8874 + 2236TIP3 H128727 4.331 1.395 7.935 -0.0713 -0.5778 -0.9420 + 2236TIP3 H228728 4.229 1.416 8.045 1.0379 -1.2082 0.2343 + 2237TIP3 OH228729 0.104 5.838 1.598 -0.2117 -0.1881 0.3043 + 2237TIP3 H128730 0.012 5.834 1.626 -0.1751 -0.8214 0.3511 + 2237TIP3 H228731 0.115 5.762 1.540 -0.1833 0.8886 -1.1378 + 2238TIP3 OH228732 3.476 5.120 2.308 -0.0730 0.3763 -0.2325 + 2238TIP3 H128733 3.556 5.073 2.330 0.3743 -0.6988 -3.6178 + 2238TIP3 H228734 3.406 5.058 2.329 0.2948 -0.4150 -1.2430 + 2239TIP3 OH228735 1.659 6.270 9.322 0.4518 -0.1977 0.5518 + 2239TIP3 H128736 1.705 6.338 9.370 -0.2133 0.3877 0.3743 + 2239TIP3 H228737 1.613 6.220 9.390 -1.2795 1.2246 0.4993 + 2240TIP3 OH228738 3.153 6.192 8.400 -0.3888 0.1661 0.3934 + 2240TIP3 H128739 3.219 6.163 8.462 -1.9483 -1.9107 1.2088 + 2240TIP3 H228740 3.112 6.267 8.442 1.2392 1.3603 -0.0414 + 2241TIP3 OH228741 1.222 4.590 8.987 -0.0980 0.2480 -0.1270 + 2241TIP3 H128742 1.200 4.683 8.991 0.8168 0.4731 -0.0438 + 2241TIP3 H228743 1.147 4.549 8.945 -1.1124 0.8195 1.0750 + 2242TIP3 OH228744 3.433 1.501 0.172 -0.1312 0.1461 0.5803 + 2242TIP3 H128745 3.341 1.503 0.144 -0.4154 -0.3327 1.4506 + 2242TIP3 H228746 3.476 1.566 0.116 -0.4914 -1.3072 -1.5451 + 2243TIP3 OH228747 3.053 6.396 9.436 -0.4624 0.3045 0.0432 + 2243TIP3 H128748 3.031 6.317 9.484 -1.8396 0.1439 -0.8037 + 2243TIP3 H228749 3.100 6.365 9.358 -0.1994 0.4031 0.1590 + 2244TIP3 OH228750 5.881 5.209 8.518 -0.3248 -0.5300 -0.2223 + 2244TIP3 H128751 5.943 5.282 8.510 2.2237 -2.6344 -1.4165 + 2244TIP3 H228752 5.869 5.198 8.612 0.3629 0.5567 0.0178 + 2245TIP3 OH228753 5.940 2.647 1.061 -0.3225 0.2623 0.4362 + 2245TIP3 H128754 6.026 2.624 1.098 0.2620 -0.0312 -1.0066 + 2245TIP3 H228755 5.888 2.674 1.136 -0.5511 -4.1712 2.1752 + 2246TIP3 OH228756 5.670 4.400 9.374 0.2965 -0.2702 -0.5925 + 2246TIP3 H128757 5.631 4.418 9.459 -1.0563 -2.0975 -0.7475 + 2246TIP3 H228758 5.602 4.350 9.327 0.6892 1.2841 -3.0270 + 2247TIP3 OH228759 4.723 1.884 9.851 -0.3883 -0.0296 -0.2130 + 2247TIP3 H128760 4.783 1.811 9.835 2.1465 2.2713 -2.3668 + 2247TIP3 H228761 4.697 1.875 9.942 -0.0300 -3.4210 -0.3362 + 2248TIP3 OH228762 0.482 6.445 2.988 0.0889 -0.1147 0.2068 + 2248TIP3 H128763 0.561 6.398 3.014 -0.4979 -1.4454 -0.3043 + 2248TIP3 H228764 0.420 6.428 3.060 -0.7221 -1.7243 -0.7993 + 2249TIP3 OH228765 4.651 4.059 2.643 -0.1159 0.7035 0.1807 + 2249TIP3 H128766 4.612 4.135 2.600 -1.2845 0.5712 0.9562 + 2249TIP3 H228767 4.587 3.988 2.629 0.1664 0.2969 0.8814 + 2250TIP3 OH228768 5.239 3.403 7.703 -0.4085 -0.1675 -0.9734 + 2250TIP3 H128769 5.205 3.453 7.628 0.8768 4.7862 1.2967 + 2250TIP3 H228770 5.191 3.436 7.778 2.3713 -0.3711 1.0732 + 2251TIP3 OH228771 5.305 1.140 0.236 0.1136 0.2715 0.1378 + 2251TIP3 H128772 5.302 1.132 0.331 -1.7793 2.5534 0.3595 + 2251TIP3 H228773 5.276 1.055 0.203 0.3796 -0.3962 1.5771 + 2252TIP3 OH228774 1.817 2.933 9.981 0.2557 0.8067 -0.0006 + 2252TIP3 H128775 1.871 2.922 10.059 0.0316 3.4032 0.6085 + 2252TIP3 H228776 1.756 2.860 9.983 1.2195 -0.0066 1.4184 + 2253TIP3 OH228777 7.489 5.902 7.819 -0.6289 0.5839 0.2590 + 2253TIP3 H128778 7.509 5.876 7.910 0.9425 -0.5869 -0.3705 + 2253TIP3 H228779 7.448 5.988 7.827 -0.4348 0.5499 2.0765 + 2254TIP3 OH228780 5.320 6.203 2.697 -0.1204 0.1173 0.0005 + 2254TIP3 H128781 5.361 6.276 2.744 -2.2365 2.0244 -0.9477 + 2254TIP3 H228782 5.252 6.171 2.756 0.5457 -0.9168 0.2525 + 2255TIP3 OH228783 0.511 0.708 2.305 -0.0619 -0.1314 0.5500 + 2255TIP3 H128784 0.497 0.797 2.337 -0.4670 0.4233 -1.0850 + 2255TIP3 H228785 0.435 0.659 2.335 0.8066 -0.3400 2.6585 + 2256TIP3 OH228786 1.889 4.687 3.011 0.3152 0.1903 0.3495 + 2256TIP3 H128787 1.795 4.704 3.006 0.3594 0.1313 -1.3941 + 2256TIP3 H228788 1.902 4.648 3.097 -1.1615 0.7482 0.8518 + 2257TIP3 OH228789 2.877 0.075 7.121 0.6757 -0.1195 0.4630 + 2257TIP3 H128790 2.809 0.034 7.067 0.3634 1.3997 -0.3549 + 2257TIP3 H228791 2.843 0.162 7.141 2.3149 0.6435 0.1270 + 2258TIP3 OH228792 5.129 3.003 0.218 0.2189 0.0347 0.3627 + 2258TIP3 H128793 5.123 2.910 0.199 0.0167 -0.0696 0.9168 + 2258TIP3 H228794 5.051 3.041 0.177 -0.7391 -0.3328 1.7951 + 2259TIP3 OH228795 7.204 2.337 1.271 -0.1112 -0.1547 -0.2197 + 2259TIP3 H128796 7.201 2.242 1.257 -0.9694 -0.5412 2.0837 + 2259TIP3 H228797 7.279 2.366 1.219 0.9294 -2.2834 -0.0533 + 2260TIP3 OH228798 1.099 4.088 0.226 -0.3451 -0.7233 0.0407 + 2260TIP3 H128799 1.100 4.046 0.140 0.8162 1.7908 -1.2604 + 2260TIP3 H228800 1.172 4.048 0.273 -0.0753 -1.0718 -0.6658 + 2261TIP3 OH228801 0.519 0.219 1.613 -0.2992 0.0874 0.2343 + 2261TIP3 H128802 0.468 0.163 1.554 -0.0700 -0.8081 0.8687 + 2261TIP3 H228803 0.576 0.269 1.555 4.1461 -4.7665 -0.3431 + 2262TIP3 OH228804 0.680 4.659 7.044 -0.5161 0.0770 -0.4337 + 2262TIP3 H128805 0.734 4.738 7.047 0.6576 -0.7437 0.8788 + 2262TIP3 H228806 0.742 4.587 7.045 -1.6105 -0.8915 0.1004 + 2263TIP3 OH228807 0.153 5.972 1.209 -0.3929 0.0828 -0.0338 + 2263TIP3 H128808 0.230 5.917 1.198 -0.1271 -0.3183 3.0152 + 2263TIP3 H228809 0.168 6.020 1.290 -1.4675 3.3676 -1.5723 + 2264TIP3 OH228810 1.613 1.891 8.180 0.1483 0.3805 -0.3124 + 2264TIP3 H128811 1.642 1.969 8.227 2.2820 -0.8255 0.5050 + 2264TIP3 H228812 1.587 1.924 8.093 2.5477 1.8452 -0.5791 + 2265TIP3 OH228813 4.327 6.141 2.069 -0.5440 -0.5013 -0.4913 + 2265TIP3 H128814 4.422 6.153 2.068 -0.6475 1.2819 1.8830 + 2265TIP3 H228815 4.307 6.114 2.159 -2.5495 3.0269 0.3191 + 2266TIP3 OH228816 7.334 0.435 9.965 0.0471 -0.3180 -0.5140 + 2266TIP3 H128817 7.369 0.507 9.913 1.8801 -0.9825 -0.2804 + 2266TIP3 H228818 7.291 0.477 10.039 0.3849 0.5517 -0.8032 + 2267TIP3 OH228819 1.258 5.580 0.724 -0.2354 -0.2553 0.2809 + 2267TIP3 H128820 1.308 5.498 0.725 0.1432 -0.0286 0.4309 + 2267TIP3 H228821 1.195 5.568 0.653 2.1627 0.6672 -2.2056 + 2268TIP3 OH228822 0.562 1.646 9.739 -0.3541 -0.6896 0.4986 + 2268TIP3 H128823 0.472 1.679 9.741 0.1691 0.9513 -0.9231 + 2268TIP3 H228824 0.562 1.582 9.668 0.0401 0.8742 -0.9793 + 2269TIP3 OH228825 4.231 1.568 1.367 -0.2036 0.4850 -0.6798 + 2269TIP3 H128826 4.211 1.585 1.459 0.1297 -4.4285 0.5922 + 2269TIP3 H228827 4.326 1.555 1.366 -0.6299 -4.0153 -0.4979 + 2270TIP3 OH228828 3.407 0.986 7.341 -0.1113 0.2252 0.2087 + 2270TIP3 H128829 3.466 0.979 7.266 -0.7597 -2.3290 -0.1555 + 2270TIP3 H228830 3.370 1.075 7.334 1.6635 0.9242 -1.0403 + 2271TIP3 OH228831 2.537 4.959 6.915 0.9463 0.0792 1.2200 + 2271TIP3 H128832 2.482 5.037 6.912 -0.4316 -0.8832 -0.9153 + 2271TIP3 H228833 2.624 4.992 6.938 0.1903 2.0852 1.3987 + 2272TIP3 OH228834 5.419 0.720 8.806 0.2495 0.7946 0.4586 + 2272TIP3 H128835 5.463 0.776 8.871 0.2971 -1.4496 2.4966 + 2272TIP3 H228836 5.362 0.664 8.858 1.3279 -2.1049 -1.2670 + 2273TIP3 OH228837 3.366 1.641 9.321 0.2408 0.0106 -0.1649 + 2273TIP3 H128838 3.459 1.663 9.323 0.8163 -1.8662 -2.3208 + 2273TIP3 H228839 3.354 1.580 9.395 1.5284 -2.2622 -1.7234 + 2274TIP3 OH228840 3.127 3.319 1.516 -0.1648 -0.1821 -0.1335 + 2274TIP3 H128841 3.117 3.412 1.496 0.3305 0.6820 3.0218 + 2274TIP3 H228842 3.086 3.274 1.442 0.9743 2.4430 -2.5551 + 2275TIP3 OH228843 4.919 5.343 7.234 -0.9790 0.2428 -0.4069 + 2275TIP3 H128844 4.912 5.402 7.159 -0.8375 -0.3213 -0.8796 + 2275TIP3 H228845 4.973 5.270 7.202 2.3302 1.7195 1.3692 + 2276TIP3 OH228846 3.388 3.806 7.658 -0.1370 0.1541 0.3945 + 2276TIP3 H128847 3.307 3.848 7.627 1.3234 2.7892 -0.1916 + 2276TIP3 H228848 3.371 3.787 7.750 -1.2441 1.2630 0.4485 + 2277TIP3 OH228849 4.922 3.231 0.033 0.1221 0.1119 -0.3178 + 2277TIP3 H128850 4.895 3.224 0.125 0.0055 -0.3520 -0.3826 + 2277TIP3 H228851 4.858 3.177 -0.015 -0.1138 0.7477 -0.7304 + 2278TIP3 OH228852 1.650 0.331 2.757 -0.0323 -0.8247 -0.0019 + 2278TIP3 H128853 1.559 0.338 2.730 -0.2906 1.9940 1.2293 + 2278TIP3 H228854 1.652 0.259 2.820 -1.4712 -0.7641 0.1276 + 2279TIP3 OH228855 4.253 4.828 1.056 0.1222 -0.0248 0.0287 + 2279TIP3 H128856 4.164 4.838 1.090 0.4849 0.8336 0.7873 + 2279TIP3 H228857 4.248 4.756 0.993 -0.8864 -0.6787 0.8340 + 2280TIP3 OH228858 5.154 4.271 8.178 0.0401 0.5682 -0.2702 + 2280TIP3 H128859 5.209 4.328 8.232 -2.2719 -0.5775 3.6824 + 2280TIP3 H228860 5.066 4.308 8.187 -0.5694 0.0978 -3.1896 + 2281TIP3 OH228861 7.575 1.797 9.399 -0.4601 -0.6528 -0.4125 + 2281TIP3 H128862 7.665 1.816 9.372 -0.4407 -1.9993 -1.4129 + 2281TIP3 H228863 7.568 1.835 9.487 1.0835 -0.5309 -0.3090 + 2282TIP3 OH228864 3.169 4.464 8.598 0.2421 -0.2445 0.1819 + 2282TIP3 H128865 3.091 4.426 8.639 0.8472 -1.1863 0.5103 + 2282TIP3 H228866 3.220 4.388 8.569 0.2359 0.3723 -1.5965 + 2283TIP3 OH228867 6.090 0.972 9.522 0.2196 -0.2380 0.0430 + 2283TIP3 H128868 6.062 0.999 9.434 -0.0163 -1.1438 -0.1751 + 2283TIP3 H228869 6.174 0.929 9.508 1.2304 1.5059 0.5563 + 2284TIP3 OH228870 3.684 0.252 2.019 0.3597 -0.3170 0.4030 + 2284TIP3 H128871 3.609 0.301 1.986 0.3085 -0.8963 -0.3575 + 2284TIP3 H228872 3.685 0.271 2.113 -0.4658 0.0541 0.3462 + 2285TIP3 OH228873 3.817 6.927 7.444 -0.2362 -0.3409 -0.0277 + 2285TIP3 H128874 3.807 6.934 7.350 -0.5635 -1.1669 -0.0645 + 2285TIP3 H228875 3.801 6.834 7.463 -1.0674 -0.0132 0.9489 + 2286TIP3 OH228876 2.652 6.209 9.819 -0.2248 -0.3829 0.2098 + 2286TIP3 H128877 2.728 6.241 9.868 1.3061 -4.2300 0.7425 + 2286TIP3 H228878 2.579 6.216 9.879 0.5987 -0.4017 1.2349 + 2287TIP3 OH228879 6.587 4.431 0.341 0.2793 -0.1257 0.2221 + 2287TIP3 H128880 6.681 4.414 0.335 0.3984 0.8637 -1.1585 + 2287TIP3 H228881 6.546 4.355 0.299 0.5158 -0.0662 -0.1210 + 2288TIP3 OH228882 5.168 3.938 3.407 -0.0349 0.2239 0.1305 + 2288TIP3 H128883 5.115 3.858 3.401 1.6822 -0.8954 -1.0641 + 2288TIP3 H228884 5.255 3.908 3.432 0.1868 1.9840 1.6951 + 2289TIP3 OH228885 1.572 0.834 7.274 0.3099 0.4261 -0.1416 + 2289TIP3 H128886 1.667 0.835 7.276 0.3306 -0.0630 -0.8212 + 2289TIP3 H228887 1.549 0.808 7.185 -0.4278 -2.8918 0.8951 + 2290TIP3 OH228888 3.315 4.493 3.091 0.7860 0.0221 -0.4179 + 2290TIP3 H128889 3.363 4.546 3.154 0.7785 0.3383 -0.6770 + 2290TIP3 H228890 3.299 4.410 3.136 -0.5924 0.8041 0.5874 + 2291TIP3 OH228891 6.137 5.646 8.291 0.2890 0.0440 0.2033 + 2291TIP3 H128892 6.060 5.696 8.321 -0.4061 -0.6322 -0.4187 + 2291TIP3 H228893 6.121 5.631 8.198 1.3531 0.1961 -0.0091 + 2292TIP3 OH228894 2.086 0.251 9.207 -0.3741 -0.0656 0.0311 + 2292TIP3 H128895 2.142 0.184 9.167 -2.5391 -0.9579 -1.6920 + 2292TIP3 H228896 2.040 0.291 9.134 -2.3082 0.2976 1.3759 + 2293TIP3 OH228897 5.303 5.162 1.044 0.7180 0.4522 0.5223 + 2293TIP3 H128898 5.378 5.203 1.085 0.9612 -0.7028 1.2721 + 2293TIP3 H228899 5.229 5.218 1.067 1.4339 2.0746 -0.9373 + 2294TIP3 OH228900 7.135 1.630 7.261 -0.1333 0.5009 0.1778 + 2294TIP3 H128901 7.073 1.697 7.231 0.2690 -0.1591 -2.4222 + 2294TIP3 H228902 7.092 1.547 7.239 2.1165 0.0009 -3.1907 + 2295TIP3 OH228903 7.468 6.331 8.983 0.2357 0.2825 0.0953 + 2295TIP3 H128904 7.488 6.251 9.031 -0.0611 0.0357 -0.1951 + 2295TIP3 H228905 7.432 6.390 9.050 1.4853 0.5804 0.5402 + 2296TIP3 OH228906 0.464 5.869 1.620 -0.2302 -0.2344 -0.5315 + 2296TIP3 H128907 0.380 5.869 1.666 0.1525 -1.6789 0.2225 + 2296TIP3 H228908 0.453 5.933 1.550 -0.9979 1.7375 1.2741 + 2297TIP3 OH228909 0.942 3.655 7.489 -0.4728 0.3023 0.4922 + 2297TIP3 H128910 0.958 3.566 7.519 -1.7484 -0.3658 -0.7177 + 2297TIP3 H228911 1.010 3.707 7.532 1.1574 -1.4376 0.1665 + 2298TIP3 OH228912 6.370 6.499 7.966 -0.2284 -0.2686 0.1078 + 2298TIP3 H128913 6.339 6.527 7.880 -1.3414 -0.3416 0.4669 + 2298TIP3 H228914 6.318 6.550 8.028 0.4972 -0.2829 0.7420 + 2299TIP3 OH228915 1.525 7.182 0.992 0.1874 -0.1561 0.1569 + 2299TIP3 H128916 1.533 7.091 1.022 2.6668 0.3430 1.3497 + 2299TIP3 H228917 1.524 7.233 1.073 -0.6610 0.9113 -0.5122 + 2300TIP3 OH228918 5.365 3.352 0.072 -0.4888 -0.2985 -1.0749 + 2300TIP3 H128919 5.370 3.257 0.056 -0.8428 -0.3123 -1.1205 + 2300TIP3 H228920 5.271 3.372 0.067 -0.4008 0.0876 -1.2621 + 2301TIP3 OH228921 6.147 2.810 1.900 -0.0676 0.0873 -0.0643 + 2301TIP3 H128922 6.233 2.779 1.930 1.2754 3.1966 -0.3235 + 2301TIP3 H228923 6.112 2.859 1.974 -0.2945 1.2176 -0.8886 + 2302TIP3 OH228924 0.100 5.684 9.834 -0.5529 -0.1962 -0.3715 + 2302TIP3 H128925 0.066 5.615 9.891 2.1311 -0.5597 0.9596 + 2302TIP3 H228926 0.092 5.649 9.745 1.1115 -2.4880 0.2973 + 2303TIP3 OH228927 3.387 3.387 7.173 -0.5247 0.4832 0.4286 + 2303TIP3 H128928 3.426 3.370 7.088 -0.5256 -1.3524 0.7625 + 2303TIP3 H228929 3.349 3.475 7.165 -0.9914 0.1263 -1.6129 + 2304TIP3 OH228930 6.552 3.984 9.179 0.1990 -0.1224 -0.8226 + 2304TIP3 H128931 6.623 4.016 9.235 -1.0764 -0.3777 1.0470 + 2304TIP3 H228932 6.594 3.922 9.120 2.0842 2.1356 -2.0375 + 2305TIP3 OH228933 0.592 2.253 8.656 0.5728 -0.1978 -0.0818 + 2305TIP3 H128934 0.614 2.343 8.635 -0.2897 -0.0761 -0.4879 + 2305TIP3 H228935 0.619 2.242 8.748 -1.0326 1.0342 0.5723 + 2306TIP3 OH228936 3.560 6.705 6.911 -0.5858 -0.2822 0.1878 + 2306TIP3 H128937 3.557 6.609 6.904 0.5700 -0.3434 0.3313 + 2306TIP3 H228938 3.561 6.723 7.005 -2.0182 -0.0519 0.1906 + 2307TIP3 OH228939 1.613 6.480 8.217 0.2975 0.5507 -0.0488 + 2307TIP3 H128940 1.569 6.464 8.301 0.1730 -1.5207 -0.4368 + 2307TIP3 H228941 1.612 6.575 8.206 -1.5934 0.7328 1.2745 + 2308TIP3 OH228942 2.278 0.763 8.505 -0.3984 -0.2044 -0.1825 + 2308TIP3 H128943 2.329 0.843 8.498 -1.6556 0.6305 -0.0076 + 2308TIP3 H228944 2.190 0.787 8.478 -0.6920 -1.6518 -0.6160 + 2309TIP3 OH228945 0.619 2.996 0.194 0.1454 0.2771 -0.7447 + 2309TIP3 H128946 0.687 2.986 0.128 -0.4150 -1.4240 -1.1218 + 2309TIP3 H228947 0.565 3.069 0.162 0.5363 0.2121 -1.5845 + 2310TIP3 OH228948 0.857 1.975 0.010 0.2317 -0.1191 0.2726 + 2310TIP3 H128949 0.891 1.984 0.098 1.2856 -0.2586 -0.1051 + 2310TIP3 H228950 0.931 1.943 -0.042 0.7027 3.1488 -1.3586 + 2311TIP3 OH228951 6.625 2.865 1.107 0.1820 0.4590 -0.0565 + 2311TIP3 H128952 6.651 2.846 1.198 -1.9266 -0.5694 0.3793 + 2311TIP3 H228953 6.580 2.949 1.113 -1.1634 -0.2528 0.1176 + 2312TIP3 OH228954 3.944 1.389 2.171 0.0372 0.1033 0.1708 + 2312TIP3 H128955 3.968 1.307 2.216 -0.4881 -0.0933 0.1020 + 2312TIP3 H228956 3.853 1.403 2.196 -0.3229 -0.1033 -0.9802 + 2313TIP3 OH228957 6.597 2.909 9.732 -0.5269 0.4057 0.5061 + 2313TIP3 H128958 6.666 2.845 9.715 -3.4594 -2.5870 -1.2373 + 2313TIP3 H228959 6.564 2.933 9.646 -1.6332 1.7800 1.2717 + 2314TIP3 OH228960 5.932 2.291 7.254 0.1189 0.0248 0.3044 + 2314TIP3 H128961 5.915 2.383 7.235 0.0773 -0.2571 -1.0911 + 2314TIP3 H228962 6.028 2.284 7.255 0.1366 0.2133 1.1687 + 2315TIP3 OH228963 3.579 2.214 9.736 -0.4739 0.7720 -0.3220 + 2315TIP3 H128964 3.672 2.199 9.717 -0.4819 -1.2627 0.8781 + 2315TIP3 H228965 3.536 2.206 9.651 0.2981 -0.1144 -0.6549 + 2316TIP3 OH228966 2.021 3.694 9.326 0.8318 0.3252 0.1234 + 2316TIP3 H128967 1.986 3.641 9.255 3.1329 -0.7593 -0.2862 + 2316TIP3 H228968 1.958 3.684 9.398 -0.5991 -0.0079 -1.1380 + 2317TIP3 OH228969 6.729 0.956 8.985 0.4682 0.1937 0.1767 + 2317TIP3 H128970 6.769 0.947 8.899 1.4341 -1.1070 0.7189 + 2317TIP3 H228971 6.781 0.899 9.042 -0.6539 0.3662 1.4433 + 2318TIP3 OH228972 3.118 2.900 8.772 0.2465 0.7311 0.1749 + 2318TIP3 H128973 3.068 2.897 8.690 -1.1580 0.9611 0.9951 + 2318TIP3 H228974 3.070 2.961 8.828 0.2280 -0.6643 1.7681 + 2319TIP3 OH228975 6.862 2.147 2.523 0.4179 -0.2509 0.8695 + 2319TIP3 H128976 6.805 2.149 2.601 -0.2423 0.9792 0.3835 + 2319TIP3 H228977 6.925 2.217 2.538 0.8563 -0.6028 0.6904 + 2320TIP3 OH228978 6.597 5.886 0.909 0.0713 0.0416 -0.2902 + 2320TIP3 H128979 6.615 5.815 0.847 -0.9531 0.2466 -0.8607 + 2320TIP3 H228980 6.661 5.954 0.888 -0.7421 0.4325 -1.7095 + 2321TIP3 OH228981 2.858 4.057 2.034 -0.0527 -0.0544 0.1535 + 2321TIP3 H128982 2.949 4.052 2.062 0.1371 -1.7074 -0.6417 + 2321TIP3 H228983 2.807 4.035 2.111 0.3254 -1.2939 0.0604 + 2322TIP3 OH228984 0.318 5.160 2.086 -0.2115 0.0545 0.7156 + 2322TIP3 H128985 0.306 5.253 2.067 0.3599 0.2748 1.3996 + 2322TIP3 H228986 0.412 5.145 2.080 -0.3767 -0.7292 -0.4292 + 2323TIP3 OH228987 0.168 6.012 7.210 -0.1213 -0.0629 -0.1134 + 2323TIP3 H128988 0.074 6.029 7.217 0.0411 0.7610 0.1690 + 2323TIP3 H228989 0.196 6.061 7.133 0.2292 0.4069 0.3049 + 2324TIP3 OH228990 3.710 3.333 2.005 -0.0316 -0.5952 0.2923 + 2324TIP3 H128991 3.758 3.266 1.955 0.1611 1.0103 -1.8352 + 2324TIP3 H228992 3.621 3.328 1.971 0.5428 1.8664 -1.8571 + 2325TIP3 OH228993 2.895 2.112 9.592 -0.3535 0.3189 0.1739 + 2325TIP3 H128994 2.826 2.062 9.549 -0.5581 2.3200 -2.0475 + 2325TIP3 H228995 2.975 2.087 9.546 0.0814 -0.3188 1.2353 + 2326TIP3 OH228996 2.643 6.336 9.056 0.0211 -0.5730 -0.1998 + 2326TIP3 H128997 2.641 6.430 9.074 -1.8030 -0.8791 1.5414 + 2326TIP3 H228998 2.737 6.315 9.052 0.4678 1.2285 -0.2582 + 2327TIP3 OH228999 2.386 5.041 0.809 -0.3437 0.3096 0.4257 + 2327TIP3 H129000 2.475 5.027 0.842 0.0164 0.3835 -0.4738 + 2327TIP3 H229001 2.346 5.102 0.871 1.4108 3.1182 -0.9916 + 2328TIP3 OH229002 2.202 1.849 9.788 0.3924 1.0220 -0.0109 + 2328TIP3 H129003 2.157 1.930 9.764 0.0390 0.2614 -2.1911 + 2328TIP3 H229004 2.288 1.877 9.818 0.6088 2.2013 -1.6134 + 2329TIP3 OH229005 0.894 7.105 1.982 0.1206 -0.4425 -0.0602 + 2329TIP3 H129006 0.979 7.142 1.955 -0.5253 1.3994 0.2842 + 2329TIP3 H229007 0.837 7.119 1.907 -0.5529 0.7688 0.6532 + 2330TIP3 OH229008 4.507 5.636 0.690 0.1393 0.3973 0.2675 + 2330TIP3 H129009 4.576 5.570 0.689 -0.3854 -0.1767 -1.4553 + 2330TIP3 H229010 4.538 5.702 0.751 0.2470 -1.8556 2.8585 + 2331TIP3 OH229011 3.279 4.980 9.855 0.1455 0.0102 -0.1961 + 2331TIP3 H129012 3.228 4.983 9.774 0.2158 0.3730 -0.2311 + 2331TIP3 H229013 3.356 5.033 9.836 1.0792 -1.4055 -0.5009 + 2332TIP3 OH229014 1.146 5.789 0.378 0.5990 -0.4932 0.4145 + 2332TIP3 H129015 1.136 5.860 0.442 1.1453 -0.6285 0.6582 + 2332TIP3 H229016 1.059 5.750 0.373 0.2774 0.2269 0.2319 + 2333TIP3 OH229017 2.257 6.934 7.344 -0.2984 0.6013 0.2190 + 2333TIP3 H129018 2.329 6.935 7.408 0.9700 1.0107 -1.1523 + 2333TIP3 H229019 2.193 6.995 7.380 -0.4687 -0.5600 1.9993 + 2334TIP3 OH229020 0.878 7.096 0.788 0.3592 0.7624 -0.1753 + 2334TIP3 H129021 0.885 7.127 0.698 -1.4093 0.4341 -0.4630 + 2334TIP3 H229022 0.866 7.001 0.780 -2.3120 0.9827 0.1930 + 2335TIP3 OH229023 7.411 7.432 1.413 0.0728 -0.4626 0.0141 + 2335TIP3 H129024 7.330 7.449 1.461 0.0423 1.6392 -0.6971 + 2335TIP3 H229025 7.383 7.384 1.335 -0.2125 -1.4767 0.7178 + 2336TIP3 OH229026 3.928 5.770 2.803 0.2013 -0.4077 0.4698 + 2336TIP3 H129027 4.018 5.743 2.820 0.7150 1.2035 0.5019 + 2336TIP3 H229028 3.886 5.770 2.889 0.0617 -1.4616 0.4156 + 2337TIP3 OH229029 7.025 6.422 7.830 -0.1481 0.2107 -0.2468 + 2337TIP3 H129030 7.028 6.506 7.876 -2.4251 0.1263 0.1886 + 2337TIP3 H229031 7.046 6.444 7.739 -1.4149 1.3999 -0.2781 + 2338TIP3 OH229032 0.158 0.165 0.077 -0.5727 -0.1727 -0.2405 + 2338TIP3 H129033 0.194 0.088 0.121 1.6069 1.1158 0.3863 + 2338TIP3 H229034 0.068 0.172 0.111 -0.5731 -1.9726 0.2483 + 2339TIP3 OH229035 5.479 6.930 1.729 -0.4048 -0.1052 -0.4828 + 2339TIP3 H129036 5.399 6.966 1.767 -0.8350 1.3292 -2.5914 + 2339TIP3 H229037 5.453 6.844 1.696 -0.1522 -1.1449 1.8105 + 2340TIP3 OH229038 3.676 7.185 8.266 -0.3634 0.7534 -0.5146 + 2340TIP3 H129039 3.590 7.210 8.298 -0.9197 1.4974 -2.4358 + 2340TIP3 H229040 3.658 7.129 8.191 0.8186 0.8862 -0.9207 + 2341TIP3 OH229041 6.121 5.605 8.878 -0.1872 -0.2308 0.3041 + 2341TIP3 H129042 6.182 5.541 8.914 -0.8532 -1.7678 -1.1674 + 2341TIP3 H229043 6.177 5.672 8.838 0.5252 0.5828 2.5446 + 2342TIP3 OH229044 3.137 7.146 1.701 0.0267 0.5186 0.6283 + 2342TIP3 H129045 3.176 7.216 1.754 1.7122 0.7461 -0.8172 + 2342TIP3 H229046 3.183 7.152 1.617 -1.5967 -0.7121 -0.3866 + 2343TIP3 OH229047 1.645 7.175 8.707 0.5845 0.9972 0.1117 + 2343TIP3 H129048 1.574 7.142 8.762 0.4342 1.6059 0.2988 + 2343TIP3 H229049 1.660 7.264 8.740 2.3717 0.4135 1.0172 + 2344TIP3 OH229050 7.117 7.157 2.620 0.0602 0.0496 -0.2506 + 2344TIP3 H129051 7.075 7.170 2.535 1.6441 -1.2134 -1.2955 + 2344TIP3 H229052 7.073 7.082 2.658 -0.1457 0.1414 -0.3077 + 2345TIP3 OH229053 0.161 2.094 0.038 -0.3766 -0.1296 -0.2374 + 2345TIP3 H129054 0.124 2.040 0.108 1.7876 -0.3086 0.8570 + 2345TIP3 H229055 0.161 2.183 0.074 -2.8344 0.5210 -1.5842 + 2346TIP3 OH229056 0.601 2.502 7.326 -0.0120 0.1844 0.3758 + 2346TIP3 H129057 0.587 2.597 7.330 1.3957 0.3790 1.6321 + 2346TIP3 H229058 0.682 2.491 7.276 -0.2979 -0.3747 0.0282 + 2347TIP3 OH229059 2.364 2.550 9.558 -0.4005 -0.2459 -0.0295 + 2347TIP3 H129060 2.283 2.591 9.529 -1.5572 -0.9971 1.9128 + 2347TIP3 H229061 2.351 2.457 9.539 -0.8830 -0.6508 2.0070 + 2348TIP3 OH229062 6.645 3.861 9.656 0.0405 0.2264 -0.2661 + 2348TIP3 H129063 6.710 3.882 9.723 0.8023 0.8236 -1.1636 + 2348TIP3 H229064 6.693 3.867 9.574 -1.0851 0.3568 -0.9335 + 2349TIP3 OH229065 5.052 3.114 8.373 -0.7054 0.5398 -0.2460 + 2349TIP3 H129066 5.040 3.100 8.467 -0.3550 2.7958 0.1901 + 2349TIP3 H229067 5.119 3.051 8.348 0.8414 1.3948 1.5232 + 2350TIP3 OH229068 7.489 2.935 0.247 -0.4801 0.0215 -0.0081 + 2350TIP3 H129069 7.518 2.907 0.334 -0.3866 1.7092 0.5404 + 2350TIP3 H229070 7.403 2.894 0.235 0.1115 -1.3688 0.2476 + 2351TIP3 OH229071 4.551 7.211 9.374 -0.4036 0.3961 0.2685 + 2351TIP3 H129072 4.509 7.142 9.425 -1.2805 -0.3124 -1.3366 + 2351TIP3 H229073 4.597 7.265 9.438 -0.8405 -0.8901 1.6948 + 2352TIP3 OH229074 3.037 6.474 8.624 0.4013 -0.2973 0.4864 + 2352TIP3 H129075 2.961 6.512 8.668 -0.7651 -1.5971 -0.3229 + 2352TIP3 H229076 3.095 6.548 8.608 -0.4731 0.6485 1.5518 + 2353TIP3 OH229077 5.608 3.497 9.305 0.1920 0.1433 -0.3234 + 2353TIP3 H129078 5.602 3.401 9.300 0.7411 0.0057 1.1808 + 2353TIP3 H229079 5.699 3.514 9.328 0.2860 1.0884 -1.2883 + 2354TIP3 OH229080 3.413 3.886 1.049 -0.5583 -0.3158 -0.3412 + 2354TIP3 H129081 3.351 3.883 0.976 -1.3860 -0.5049 0.3525 + 2354TIP3 H229082 3.413 3.797 1.084 -1.1790 0.0631 0.6912 + 2355TIP3 OH229083 6.666 5.675 7.664 -0.2969 -0.0938 0.2131 + 2355TIP3 H129084 6.727 5.727 7.611 0.0402 -0.7464 -0.0448 + 2355TIP3 H229085 6.582 5.685 7.619 0.1403 -1.3051 -0.9452 + 2356TIP3 OH229086 4.727 0.055 1.903 0.4898 0.2948 -0.1056 + 2356TIP3 H129087 4.678 0.034 1.982 1.1674 -1.1583 -0.0345 + 2356TIP3 H229088 4.819 0.044 1.928 0.7311 0.3181 -0.9424 + 2357TIP3 OH229089 4.528 0.490 2.577 -0.3761 -0.6654 0.1847 + 2357TIP3 H129090 4.447 0.450 2.610 -1.2848 -0.5540 -1.7583 + 2357TIP3 H229091 4.512 0.502 2.484 1.4900 0.3903 -0.0433 + 2358TIP3 OH229092 5.295 4.544 8.857 -0.3231 0.3773 -0.2711 + 2358TIP3 H129093 5.205 4.579 8.863 -0.0517 1.4368 -1.7618 + 2358TIP3 H229094 5.312 4.507 8.944 -1.9719 0.7199 0.2401 + 2359TIP3 OH229095 1.378 4.591 0.404 -0.0711 -0.3197 -0.9152 + 2359TIP3 H129096 1.354 4.684 0.399 -0.6782 -0.4380 -0.4506 + 2359TIP3 H229097 1.459 4.590 0.455 1.9469 0.2249 -3.8842 + 2360TIP3 OH229098 6.536 3.731 0.763 -0.0202 0.1036 -0.7002 + 2360TIP3 H129099 6.631 3.729 0.778 0.0613 -0.0703 -1.2106 + 2360TIP3 H229100 6.526 3.788 0.687 -0.4695 1.5079 0.3553 + 2361TIP3 OH229101 1.149 2.100 0.807 0.6887 -0.2256 -0.4749 + 2361TIP3 H129102 1.172 2.104 0.714 -1.7530 -0.5826 -1.1841 + 2361TIP3 H229103 1.131 2.191 0.830 -1.5437 -0.3923 -1.2525 + 2362TIP3 OH229104 0.933 1.690 8.074 -0.2171 0.3468 0.0139 + 2362TIP3 H129105 0.868 1.725 8.013 -1.2373 -3.0314 -1.0313 + 2362TIP3 H229106 0.977 1.621 8.025 -1.4885 -2.9830 3.0830 + 2363TIP3 OH229107 0.566 2.708 1.336 0.0835 0.0105 -0.1439 + 2363TIP3 H129108 0.511 2.652 1.282 1.0992 -0.5638 -0.6009 + 2363TIP3 H229109 0.559 2.670 1.424 -1.7004 1.0456 0.2144 + 2364TIP3 OH229110 5.788 1.400 0.611 -0.0466 0.1322 -0.0182 + 2364TIP3 H129111 5.720 1.385 0.676 0.9951 -0.4147 0.9972 + 2364TIP3 H229112 5.745 1.384 0.527 -0.9221 -1.2397 0.6405 + 2365TIP3 OH229113 2.325 5.229 8.289 -0.4878 -0.4150 0.1681 + 2365TIP3 H129114 2.316 5.315 8.331 -0.1540 -1.2690 2.0860 + 2365TIP3 H229115 2.371 5.248 8.208 0.6237 1.1081 1.0762 + 2366TIP3 OH229116 1.204 7.511 9.694 0.0900 -0.2882 0.4405 + 2366TIP3 H129117 1.206 7.460 9.612 -1.1906 0.7071 -0.2401 + 2366TIP3 H229118 1.230 7.448 9.761 -1.7855 -1.9781 -0.3048 + 2367TIP3 OH229119 1.904 2.006 1.585 -0.2157 0.2351 0.1036 + 2367TIP3 H129120 1.890 1.926 1.637 1.2167 -0.8691 -1.1088 + 2367TIP3 H229121 1.819 2.023 1.545 -0.4410 -1.0089 -0.0126 + 2368TIP3 OH229122 0.605 5.715 0.903 0.3087 -0.0779 0.1186 + 2368TIP3 H129123 0.528 5.772 0.905 -0.9756 -1.7520 2.1019 + 2368TIP3 H229124 0.575 5.635 0.861 1.2802 -0.3596 -0.0623 + 2369TIP3 OH229125 1.935 5.938 8.434 -0.2940 -0.1409 0.2845 + 2369TIP3 H129126 2.010 5.989 8.402 0.4826 -0.3362 1.7126 + 2369TIP3 H229127 1.869 6.004 8.456 -0.1937 0.0953 -0.1192 + 2370TIP3 OH229128 4.366 2.287 2.091 0.2836 0.0165 -0.7037 + 2370TIP3 H129129 4.342 2.211 2.038 2.1678 -1.7751 0.8112 + 2370TIP3 H229130 4.320 2.274 2.174 0.9402 0.2577 -0.2869 + 2371TIP3 OH229131 3.224 4.757 1.014 -0.7190 0.2000 -0.7144 + 2371TIP3 H129132 3.230 4.852 1.020 -1.7197 0.2030 0.7430 + 2371TIP3 H229133 3.265 4.736 0.930 -0.3027 1.8843 -0.9781 + 2372TIP3 OH229134 2.960 2.706 6.927 -0.1382 0.4761 -0.2000 + 2372TIP3 H129135 3.006 2.777 6.882 -0.7382 0.6119 -0.6041 + 2372TIP3 H229136 2.981 2.628 6.876 -1.2220 0.7061 -1.0335 + 2373TIP3 OH229137 1.692 4.160 8.136 0.5222 0.5202 -0.0077 + 2373TIP3 H129138 1.738 4.214 8.071 0.5170 0.8323 0.2444 + 2373TIP3 H229139 1.721 4.195 8.220 -1.3022 1.7049 0.1699 + 2374TIP3 OH229140 2.657 3.379 0.378 0.6558 0.2859 0.7317 + 2374TIP3 H129141 2.634 3.363 0.286 0.9818 0.6774 0.5815 + 2374TIP3 H229142 2.577 3.357 0.426 0.3711 0.4131 0.3229 + 2375TIP3 OH229143 2.698 5.302 0.890 0.8148 -0.2434 0.0253 + 2375TIP3 H129144 2.685 5.221 0.841 2.9713 0.1615 -1.3510 + 2375TIP3 H229145 2.774 5.286 0.946 0.8146 0.5697 0.2834 + 2376TIP3 OH229146 4.135 2.285 2.270 0.0516 -1.0456 0.0609 + 2376TIP3 H129147 4.062 2.278 2.209 -0.7500 1.6211 0.5586 + 2376TIP3 H229148 4.120 2.215 2.333 -2.3194 -0.4153 0.3171 + 2377TIP3 OH229149 3.774 1.474 0.440 -0.0387 -0.0956 0.4509 + 2377TIP3 H129150 3.693 1.439 0.403 -0.4969 -0.5706 1.8481 + 2377TIP3 H229151 3.840 1.458 0.372 -0.9529 -0.4186 -0.3874 + 2378TIP3 OH229152 1.379 3.094 7.702 0.1771 -0.1868 0.5773 + 2378TIP3 H129153 1.465 3.115 7.667 0.0588 -1.3131 -0.4584 + 2378TIP3 H229154 1.395 3.032 7.773 0.2727 0.3211 1.0022 + 2379TIP3 OH229155 5.914 4.859 0.880 0.1079 -0.2674 0.1967 + 2379TIP3 H129156 5.997 4.901 0.857 0.2913 -0.2595 0.8715 + 2379TIP3 H229157 5.884 4.820 0.798 0.8863 -0.4608 -0.0030 + 2380TIP3 OH229158 2.288 6.881 1.452 -1.0992 -0.5978 -0.2903 + 2380TIP3 H129159 2.248 6.959 1.414 -1.4339 0.4874 2.0989 + 2380TIP3 H229160 2.380 6.886 1.426 -1.1593 0.4982 -0.3535 + 2381TIP3 OH229161 0.709 4.781 3.039 -0.0700 0.2369 0.1913 + 2381TIP3 H129162 0.639 4.823 3.089 1.0897 0.3997 1.7795 + 2381TIP3 H229163 0.722 4.838 2.963 -1.9043 -0.0249 -0.3560 + 2382TIP3 OH229164 6.630 2.905 7.346 0.2442 -0.3375 0.4600 + 2382TIP3 H129165 6.578 2.881 7.270 1.2696 0.3195 -0.4873 + 2382TIP3 H229166 6.704 2.954 7.309 0.8745 -0.1992 1.8615 + 2383TIP3 OH229167 0.868 3.898 7.267 0.6698 0.5536 0.3885 + 2383TIP3 H129168 0.943 3.946 7.302 2.0340 0.1302 -1.7385 + 2383TIP3 H229169 0.823 3.963 7.212 0.0720 0.5238 0.8388 + 2384TIP3 OH229170 2.799 6.210 7.467 -0.7285 -0.2940 0.3923 + 2384TIP3 H129171 2.786 6.116 7.469 -0.3663 -0.4067 -1.2050 + 2384TIP3 H229172 2.762 6.238 7.383 2.1795 0.4574 -0.7486 + 2385TIP3 OH229173 1.708 2.593 7.631 0.1728 0.4481 0.0010 + 2385TIP3 H129174 1.621 2.590 7.590 0.2257 -1.2476 -0.0727 + 2385TIP3 H229175 1.751 2.513 7.600 1.6407 1.0837 0.3203 + 2386TIP3 OH229176 3.974 2.453 1.425 -0.5070 -0.2103 -0.2047 + 2386TIP3 H129177 3.998 2.372 1.470 -1.7151 -0.9191 -0.7701 + 2386TIP3 H229178 3.891 2.432 1.382 0.2620 0.6304 -2.2103 + 2387TIP3 OH229179 5.882 1.956 0.311 0.0167 -0.6579 -0.7229 + 2387TIP3 H129180 5.808 1.988 0.260 -0.8448 -0.8338 0.3851 + 2387TIP3 H229181 5.943 2.030 0.313 -1.3933 0.5153 0.7371 + 2388TIP3 OH229182 6.808 3.708 9.137 -0.2027 0.2051 -0.5215 + 2388TIP3 H129183 6.755 3.715 9.057 -0.3114 0.9937 -0.3943 + 2388TIP3 H229184 6.791 3.620 9.170 -2.6296 0.9023 0.3293 + 2389TIP3 OH229185 6.873 5.575 9.159 -0.8964 -0.2779 0.0057 + 2389TIP3 H129186 6.807 5.519 9.117 -2.4338 0.4248 1.3548 + 2389TIP3 H229187 6.884 5.649 9.099 0.2735 -1.3901 -1.2211 + 2390TIP3 OH229188 2.260 0.237 7.486 0.1475 -0.3453 -0.2681 + 2390TIP3 H129189 2.188 0.185 7.453 0.0252 -0.5654 0.3288 + 2390TIP3 H229190 2.333 0.218 7.427 -0.1418 -0.5043 -0.5754 + 2391TIP3 OH229191 2.622 4.301 0.426 -0.7202 0.4205 0.1297 + 2391TIP3 H129192 2.713 4.276 0.408 -1.1445 -0.5279 -0.8474 + 2391TIP3 H229193 2.601 4.365 0.358 -0.7167 0.8161 0.4977 + 2392TIP3 OH229194 5.860 1.471 9.127 -0.4591 -0.3492 0.5631 + 2392TIP3 H129195 5.924 1.542 9.134 1.8081 -2.2107 -0.0498 + 2392TIP3 H229196 5.823 1.480 9.039 1.7136 -1.3411 -0.5266 + 2393TIP3 OH229197 4.600 5.304 2.931 -0.2554 0.0673 1.1163 + 2393TIP3 H129198 4.551 5.286 2.851 1.3252 0.1812 0.0990 + 2393TIP3 H229199 4.616 5.218 2.970 0.8670 -0.1864 0.1399 + 2394TIP3 OH229200 7.555 6.302 2.361 0.5625 -0.2260 -0.5164 + 2394TIP3 H129201 7.629 6.281 2.417 0.2580 -0.9699 -0.3785 + 2394TIP3 H229202 7.517 6.382 2.399 0.7798 -0.3267 -0.0879 + 2395TIP3 OH229203 3.449 3.423 8.096 -0.5147 -0.5021 -0.4569 + 2395TIP3 H129204 3.428 3.430 8.189 -0.3952 -2.5409 -0.2360 + 2395TIP3 H229205 3.428 3.333 8.073 -0.3257 -0.1033 -2.3680 + 2396TIP3 OH229206 2.683 4.142 8.651 0.7767 -0.0987 -0.0642 + 2396TIP3 H129207 2.667 4.223 8.699 3.0579 -0.3152 1.1879 + 2396TIP3 H229208 2.677 4.073 8.717 0.5207 -0.8037 -0.7983 + 2397TIP3 OH229209 2.041 5.013 7.348 -0.4713 -0.1487 0.3003 + 2397TIP3 H129210 2.034 5.051 7.436 -0.8918 -0.4109 0.3818 + 2397TIP3 H229211 2.033 4.919 7.362 0.1511 -0.2487 0.0520 + 2398TIP3 OH229212 1.967 5.159 0.928 -0.1046 0.1753 0.3243 + 2398TIP3 H129213 2.019 5.142 0.849 -0.1760 1.1994 0.0352 + 2398TIP3 H229214 1.921 5.077 0.945 1.0122 -0.4968 0.1319 + 2399TIP3 OH229215 3.948 5.201 8.199 0.4510 0.1889 0.2133 + 2399TIP3 H129216 4.037 5.196 8.164 0.8970 2.8431 0.7642 + 2399TIP3 H229217 3.892 5.185 8.124 1.3576 -1.7109 -0.1078 + 2400TIP3 OH229218 6.074 4.282 7.569 0.0189 -0.0992 0.0414 + 2400TIP3 H129219 6.045 4.195 7.539 1.3254 -1.4512 2.4085 + 2400TIP3 H229220 5.995 4.323 7.605 -0.3806 -0.8080 -0.0073 + 2401TIP3 OH229221 2.083 1.862 7.582 -0.1053 0.2069 0.1872 + 2401TIP3 H129222 2.090 1.919 7.505 0.9261 -0.7789 -0.4838 + 2401TIP3 H229223 2.004 1.810 7.566 -0.5041 0.7561 0.3345 + 2402TIP3 OH229224 4.938 3.809 7.653 0.1180 -0.6178 -0.0433 + 2402TIP3 H129225 4.935 3.733 7.711 4.1381 -0.4359 0.6957 + 2402TIP3 H229226 4.995 3.782 7.581 -1.0682 0.6596 -1.5161 + 2403TIP3 OH229227 4.497 1.999 8.611 0.5996 -0.4062 -0.3467 + 2403TIP3 H129228 4.487 1.912 8.571 -0.6974 -0.0783 -0.7879 + 2403TIP3 H229229 4.483 1.985 8.704 -0.1532 -0.5946 -0.4847 + 2404TIP3 OH229230 0.630 5.516 7.869 -0.6202 0.0374 0.5482 + 2404TIP3 H129231 0.659 5.557 7.787 0.4904 -0.8506 0.4719 + 2404TIP3 H229232 0.676 5.563 7.938 1.5834 -1.7287 0.3960 + 2405TIP3 OH229233 6.113 1.877 1.578 0.3962 0.1106 -0.1629 + 2405TIP3 H129234 6.194 1.866 1.628 0.1525 1.0394 0.4547 + 2405TIP3 H229235 6.111 1.970 1.556 -0.8338 0.2464 0.4178 + 2406TIP3 OH229236 2.871 7.335 8.151 0.0277 0.0660 0.4776 + 2406TIP3 H129237 2.836 7.350 8.239 0.6632 2.9879 0.3349 + 2406TIP3 H229238 2.811 7.383 8.093 1.1303 0.4767 -0.3569 + 2407TIP3 OH229239 3.840 6.080 8.242 -0.6856 0.1330 0.1691 + 2407TIP3 H129240 3.803 6.002 8.202 -0.4829 -0.1154 0.4691 + 2407TIP3 H229241 3.903 6.047 8.307 0.0015 0.5393 -0.2729 + 2408TIP3 OH229242 3.793 3.996 9.372 -0.1553 0.1208 0.1086 + 2408TIP3 H129243 3.812 3.924 9.311 -1.7692 0.5724 -0.9781 + 2408TIP3 H229244 3.803 4.075 9.320 -0.3444 0.5936 0.7726 + 2409TIP3 OH229245 4.441 4.081 9.136 -0.3582 -0.3493 -0.0708 + 2409TIP3 H129246 4.497 4.014 9.174 0.4344 -1.5214 -3.0115 + 2409TIP3 H229247 4.352 4.052 9.156 -0.0029 -1.8827 -0.5664 + 2410TIP3 OH229248 5.124 7.028 0.119 -0.4779 -0.1593 0.0747 + 2410TIP3 H129249 5.094 7.065 0.202 2.1424 2.6781 -0.0868 + 2410TIP3 H229250 5.110 7.098 0.055 0.9629 -0.9292 -1.1226 + 2411TIP3 OH229251 2.610 4.731 2.413 0.3496 -0.6735 1.1532 + 2411TIP3 H129252 2.668 4.687 2.475 -0.2407 -0.7940 1.6353 + 2411TIP3 H229253 2.666 4.795 2.369 0.2395 1.6230 3.9817 + 2412TIP3 OH229254 2.072 5.465 9.112 -0.6176 0.5640 0.2781 + 2412TIP3 H129255 2.023 5.528 9.059 0.1764 0.4576 -0.5979 + 2412TIP3 H229256 2.036 5.379 9.088 0.3736 0.4331 -0.8078 + 2413TIP3 OH229257 1.931 4.482 1.002 0.4179 0.3873 0.0721 + 2413TIP3 H129258 1.908 4.390 1.013 1.1473 0.1268 -0.4670 + 2413TIP3 H229259 1.900 4.524 1.082 0.3625 -0.3859 0.4695 + 2414TIP3 OH229260 4.690 7.106 3.274 0.0788 -0.3860 -0.4107 + 2414TIP3 H129261 4.598 7.096 3.252 0.4825 -2.3107 -1.4556 + 2414TIP3 H229262 4.730 7.141 3.194 0.6929 -2.4504 -1.0887 + 2415TIP3 OH229263 5.482 0.922 0.145 0.2804 -0.5552 0.0366 + 2415TIP3 H129264 5.438 0.872 0.214 -0.6732 -0.1146 -0.2485 + 2415TIP3 H229265 5.412 0.954 0.089 1.1058 -2.3676 -2.1936 + 2416TIP3 OH229266 4.585 6.706 7.204 0.6079 -0.2723 -0.1023 + 2416TIP3 H129267 4.580 6.800 7.183 1.8540 -0.3565 -0.9438 + 2416TIP3 H229268 4.679 6.690 7.217 0.6318 -1.7079 -1.6287 + 2417TIP3 OH229269 3.264 5.912 7.614 -0.3273 0.2726 -0.0845 + 2417TIP3 H129270 3.287 5.831 7.569 -0.1160 1.0783 -1.4854 + 2417TIP3 H229271 3.344 5.964 7.613 -0.9155 1.2121 -0.8298 + 2418TIP3 OH229272 6.788 5.568 7.897 0.3184 0.1910 0.1515 + 2418TIP3 H129273 6.875 5.584 7.860 0.4252 0.5553 0.5660 + 2418TIP3 H229274 6.729 5.619 7.842 0.7251 2.6759 1.8907 + 2419TIP3 OH229275 3.504 1.293 2.639 0.4201 -0.2686 0.0910 + 2419TIP3 H129276 3.434 1.228 2.639 -0.0706 0.1560 -1.9139 + 2419TIP3 H229277 3.531 1.301 2.730 -0.1351 -2.5734 0.5102 + 2420TIP3 OH229278 6.464 5.463 1.248 -0.2705 0.2560 -0.4710 + 2420TIP3 H129279 6.501 5.441 1.163 -0.0832 1.8126 -0.8238 + 2420TIP3 H229280 6.388 5.517 1.227 -0.8104 -0.1710 0.3364 + 2421TIP3 OH229281 0.742 2.207 9.603 -0.2372 -0.1496 0.1431 + 2421TIP3 H129282 0.678 2.150 9.560 -0.0817 -1.5880 1.7483 + 2421TIP3 H229283 0.816 2.150 9.622 -0.6342 0.1935 3.0467 + 2422TIP3 OH229284 2.559 0.524 0.879 -0.4291 -0.6007 -0.0545 + 2422TIP3 H129285 2.629 0.588 0.864 -1.1158 0.2068 0.0997 + 2422TIP3 H229286 2.592 0.468 0.949 -0.2612 0.2752 0.5855 + 2423TIP3 OH229287 0.447 5.763 0.618 -0.2393 0.0989 0.3217 + 2423TIP3 H129288 0.531 5.808 0.624 -0.3573 0.3494 0.1284 + 2423TIP3 H229289 0.445 5.706 0.695 0.6293 -0.8200 -0.3093 + 2424TIP3 OH229290 5.510 5.239 1.903 0.6451 0.4904 -0.1637 + 2424TIP3 H129291 5.601 5.258 1.927 0.3826 0.0374 1.2417 + 2424TIP3 H229292 5.510 5.146 1.881 0.4046 0.3597 0.3940 + 2425TIP3 OH229293 1.178 1.189 1.518 0.1918 0.8146 0.6100 + 2425TIP3 H129294 1.267 1.191 1.481 0.2313 0.7322 0.6994 + 2425TIP3 H229295 1.149 1.280 1.515 -0.9310 0.4661 -2.2866 + 2426TIP3 OH229296 1.178 7.003 8.588 0.7771 0.0274 0.2816 + 2426TIP3 H129297 1.260 6.958 8.609 1.4444 1.2555 0.3814 + 2426TIP3 H229298 1.110 6.942 8.615 1.6439 -1.3113 -0.4338 + 2427TIP3 OH229299 6.136 0.830 2.618 0.1990 0.0998 0.3822 + 2427TIP3 H129300 6.075 0.808 2.688 1.8727 -1.1859 1.5237 + 2427TIP3 H229301 6.172 0.746 2.590 1.1045 0.7776 -0.5703 + 2428TIP3 OH229302 5.935 2.214 0.023 -0.5793 -0.5633 0.3174 + 2428TIP3 H129303 5.985 2.274 0.078 -1.6378 1.3987 -0.7217 + 2428TIP3 H229304 5.910 2.267 -0.053 -0.6562 -2.6725 -1.2101 + 2429TIP3 OH229305 5.437 0.148 2.782 -0.3788 -0.2094 0.5256 + 2429TIP3 H129306 5.482 0.211 2.727 -2.0257 0.3846 -0.1769 + 2429TIP3 H229307 5.508 0.092 2.817 0.7102 -0.8138 -2.3776 + 2430TIP3 OH229308 4.005 4.667 9.534 -0.1371 -0.2455 0.4517 + 2430TIP3 H129309 4.029 4.729 9.465 0.2674 -1.7763 -0.8487 + 2430TIP3 H229310 3.909 4.667 9.534 -0.1385 -0.0609 0.0440 + 2431TIP3 OH229311 3.811 4.802 8.709 -0.0934 -0.0641 0.0293 + 2431TIP3 H129312 3.831 4.851 8.629 -0.1111 -1.4814 -0.8911 + 2431TIP3 H229313 3.809 4.710 8.680 -2.0596 -0.4700 1.2566 + 2432TIP3 OH229314 0.427 1.024 8.275 0.0280 0.0276 0.4509 + 2432TIP3 H129315 0.406 1.017 8.182 1.0796 0.6832 0.1409 + 2432TIP3 H229316 0.470 0.942 8.296 -0.8971 -0.4357 0.5545 + 2433TIP3 OH229317 5.725 6.877 1.547 0.2459 -0.0448 0.6988 + 2433TIP3 H129318 5.701 6.902 1.637 0.1952 -0.5270 0.8202 + 2433TIP3 H229319 5.653 6.823 1.517 0.6563 -0.5810 0.6672 + 2434TIP3 OH229320 4.280 6.432 2.906 -0.1209 0.0350 0.4499 + 2434TIP3 H129321 4.202 6.381 2.929 0.5825 -0.1046 2.7298 + 2434TIP3 H229322 4.317 6.460 2.989 1.7430 0.9466 -0.6017 + 2435TIP3 OH229323 1.729 6.719 8.925 -0.6861 -0.0398 0.0687 + 2435TIP3 H129324 1.807 6.706 8.980 0.9814 0.8839 -1.9228 + 2435TIP3 H229325 1.750 6.673 8.844 -1.9455 0.8133 -0.7708 + 2436TIP3 OH229326 2.165 7.013 1.868 -0.5044 0.2594 0.6996 + 2436TIP3 H129327 2.255 7.035 1.845 -0.7388 1.2488 0.7036 + 2436TIP3 H229328 2.168 6.919 1.888 -0.0403 -0.4198 -2.1012 + 2437TIP3 OH229329 5.515 7.019 0.480 0.2003 -0.2626 -0.1192 + 2437TIP3 H129330 5.472 7.063 0.407 0.1460 1.2229 0.7775 + 2437TIP3 H229331 5.609 7.025 0.461 0.1434 -1.8896 -1.1565 + 2438TIP3 OH229332 3.873 4.179 9.172 -0.6458 -0.5259 0.1648 + 2438TIP3 H129333 3.870 4.267 9.135 1.3403 0.1811 1.4795 + 2438TIP3 H229334 3.905 4.124 9.101 -2.6401 -0.3811 -0.9043 + 2439TIP3 OH229335 1.765 6.144 9.768 -0.1790 -0.3670 -0.4454 + 2439TIP3 H129336 1.800 6.131 9.680 0.6396 0.0733 -0.1894 + 2439TIP3 H229337 1.836 6.184 9.817 -0.5461 -0.8301 0.4910 + 2440TIP3 OH229338 5.923 2.615 7.721 -0.3743 0.3473 0.1392 + 2440TIP3 H129339 5.880 2.696 7.749 -1.0982 0.6893 -1.7807 + 2440TIP3 H229340 5.980 2.642 7.649 0.1176 -0.7260 0.0985 + 2441TIP3 OH229341 0.339 0.437 6.951 -0.2153 -1.1360 -0.4077 + 2441TIP3 H129342 0.307 0.389 6.875 1.9479 -0.5865 -1.7620 + 2441TIP3 H229343 0.403 0.498 6.915 0.7440 -0.7307 1.8412 + 2442TIP3 OH229344 4.779 5.316 0.065 -0.0564 0.6789 -0.0960 + 2442TIP3 H129345 4.783 5.342 -0.027 -1.2727 -2.2845 -1.1070 + 2442TIP3 H229346 4.854 5.359 0.105 -0.3973 3.3863 -2.0539 + 2443TIP3 OH229347 6.147 0.299 9.121 0.4897 -0.4660 0.2413 + 2443TIP3 H129348 6.225 0.244 9.118 -0.0696 -1.4581 2.0353 + 2443TIP3 H229349 6.176 0.380 9.163 0.7065 -0.5410 0.2365 + 2444TIP3 OH229350 0.485 3.603 8.103 -0.4713 -0.0058 0.3874 + 2444TIP3 H129351 0.443 3.651 8.031 -1.2716 -2.0730 -0.6012 + 2444TIP3 H229352 0.577 3.627 8.096 -0.2670 -1.1790 -2.2885 + 2445TIP3 OH229353 1.968 7.199 3.143 0.0143 -0.2594 0.1642 + 2445TIP3 H129354 1.987 7.114 3.182 -0.7501 -0.4758 0.0726 + 2445TIP3 H229355 2.025 7.260 3.190 0.0824 -0.7165 0.6844 + 2446TIP3 OH229356 4.388 3.014 1.472 -0.6431 -0.5081 0.3072 + 2446TIP3 H129357 4.395 3.105 1.500 1.2157 -0.6701 0.5204 + 2446TIP3 H229358 4.300 3.006 1.435 -1.1116 1.1576 0.9902 + 2447TIP3 OH229359 4.772 6.469 8.610 0.0856 0.6965 0.2299 + 2447TIP3 H129360 4.722 6.463 8.692 1.1593 -0.5701 0.8348 + 2447TIP3 H229361 4.826 6.547 8.621 -0.0217 0.7238 0.5813 + 2448TIP3 OH229362 0.631 6.982 1.470 0.1646 0.0571 0.3200 + 2448TIP3 H129363 0.559 6.956 1.528 -1.0947 0.2821 -1.0946 + 2448TIP3 H229364 0.682 6.903 1.459 -0.5988 -0.4500 0.3288 + 2449TIP3 OH229365 7.117 0.379 0.484 -0.3735 -0.0866 -0.6005 + 2449TIP3 H129366 7.130 0.467 0.447 0.5981 0.1393 0.2428 + 2449TIP3 H229367 7.148 0.386 0.574 -1.0596 -1.0946 -0.2690 + 2450TIP3 OH229368 1.222 5.784 7.439 0.6228 0.3928 0.5185 + 2450TIP3 H129369 1.197 5.714 7.500 -1.0826 0.8630 0.4176 + 2450TIP3 H229370 1.298 5.750 7.393 -0.7444 -1.8210 -0.2312 + 2451TIP3 OH229371 5.254 3.887 6.443 0.3511 -0.0298 0.0083 + 2451TIP3 H129372 5.178 3.893 6.385 0.1806 1.3271 0.3260 + 2451TIP3 H229373 5.329 3.882 6.384 0.1222 0.5174 -0.3398 + 2452TIP3 OH229374 4.375 4.987 2.888 0.1378 -0.6300 -0.0160 + 2452TIP3 H129375 4.441 5.008 2.954 -0.3728 2.9477 -0.4178 + 2452TIP3 H229376 4.378 4.892 2.880 3.3504 -0.8358 1.8786 + 2453TIP3 OH229377 7.402 2.493 1.502 0.5683 0.1514 -0.0371 + 2453TIP3 H129378 7.327 2.435 1.513 0.0865 0.8548 0.5037 + 2453TIP3 H229379 7.468 2.439 1.458 0.8396 -1.4062 2.1136 + 2454TIP3 OH229380 4.702 2.024 8.119 -0.3200 -0.1578 -0.5272 + 2454TIP3 H129381 4.684 2.111 8.082 -1.2734 -0.4057 -0.6689 + 2454TIP3 H229382 4.704 1.966 8.043 -1.6655 -0.5689 -0.2757 + 2455TIP3 OH229383 0.223 2.160 0.878 0.0291 0.3355 -0.1429 + 2455TIP3 H129384 0.164 2.090 0.907 -0.1216 0.3635 -0.3778 + 2455TIP3 H229385 0.262 2.126 0.798 -0.8200 0.9340 -0.8230 + 2456TIP3 OH229386 7.322 1.542 6.872 -0.3527 -0.4238 0.2475 + 2456TIP3 H129387 7.382 1.528 6.798 0.1207 1.2539 0.2755 + 2456TIP3 H229388 7.330 1.635 6.892 -2.5780 -0.2740 0.6326 + 2457TIP3 OH229389 2.757 2.083 2.833 -0.7259 -0.1112 0.4143 + 2457TIP3 H129390 2.748 2.054 2.923 -2.2190 0.3406 0.4381 + 2457TIP3 H229391 2.807 2.165 2.839 -1.1250 0.1047 0.8788 + 2458TIP3 OH229392 3.675 1.465 1.437 -0.5826 0.2795 0.3450 + 2458TIP3 H129393 3.635 1.391 1.391 0.3170 -0.0653 0.0777 + 2458TIP3 H229394 3.685 1.533 1.370 0.4458 -0.1109 0.0774 + 2459TIP3 OH229395 5.446 7.133 0.007 -0.3022 -0.3767 -0.6219 + 2459TIP3 H129396 5.505 7.060 0.027 -0.6603 -0.3126 0.7468 + 2459TIP3 H229397 5.462 7.197 0.076 -1.2639 0.0632 -0.7860 + 2460TIP3 OH229398 1.343 4.059 2.157 -1.4110 0.0203 0.0142 + 2460TIP3 H129399 1.402 4.075 2.231 0.5885 -1.9804 -1.0398 + 2460TIP3 H229400 1.298 4.143 2.144 3.1376 2.6706 -0.7574 + 2461TIP3 OH229401 7.045 5.437 9.337 0.2516 0.2098 0.3780 + 2461TIP3 H129402 6.999 5.479 9.264 -1.1165 -0.7044 0.6697 + 2461TIP3 H229403 7.002 5.469 9.415 -0.7758 -1.5899 0.6119 + 2462TIP3 OH229404 7.199 2.076 1.131 0.0201 -0.0647 0.3923 + 2462TIP3 H129405 7.113 2.114 1.117 -0.2876 -0.8133 0.2072 + 2462TIP3 H229406 7.230 2.055 1.042 -0.3674 -1.4239 0.5577 + 2463TIP3 OH229407 5.647 2.589 0.243 -0.0481 0.6242 0.7608 + 2463TIP3 H129408 5.651 2.572 0.149 -1.9233 -0.1994 0.7820 + 2463TIP3 H229409 5.656 2.684 0.250 -1.8098 0.9255 -0.4451 + 2464TIP3 OH229410 2.043 4.196 9.017 -0.3751 0.5695 -0.2780 + 2464TIP3 H129411 2.027 4.183 8.924 1.7695 -0.2622 -0.6057 + 2464TIP3 H229412 2.122 4.251 9.020 -1.2382 1.8089 1.0786 + 2465TIP3 OH229413 4.789 0.192 8.645 0.2543 0.1114 0.7317 + 2465TIP3 H129414 4.697 0.183 8.620 0.3814 -0.4122 0.4356 + 2465TIP3 H229415 4.837 0.194 8.562 0.4529 1.0889 0.8647 + 2466TIP3 OH229416 5.300 1.249 8.775 -0.6589 0.4310 -0.6548 + 2466TIP3 H129417 5.250 1.168 8.785 -1.3673 0.7807 -1.2295 + 2466TIP3 H229418 5.301 1.288 8.862 -1.1027 0.2540 -0.5669 + 2467TIP3 OH229419 0.484 2.058 0.257 1.5737 0.2076 0.1816 + 2467TIP3 H129420 0.518 1.976 0.220 -0.4981 -0.5012 -0.2957 + 2467TIP3 H229421 0.480 2.117 0.182 0.8217 -0.0431 0.0181 + 2468TIP3 OH229422 7.557 0.941 3.012 0.3198 0.0676 0.2298 + 2468TIP3 H129423 7.557 1.001 3.087 1.5265 -2.2108 2.1967 + 2468TIP3 H229424 7.475 0.960 2.966 0.9688 3.6353 0.2991 + 2469TIP3 OH229425 6.881 0.478 1.019 0.7026 0.2361 -0.8712 + 2469TIP3 H129426 6.802 0.523 0.988 -0.3780 -0.0954 1.2442 + 2469TIP3 H229427 6.858 0.385 1.016 0.4798 0.1967 0.9967 + 2470TIP3 OH229428 6.496 0.354 8.899 -0.5649 -0.1593 0.1692 + 2470TIP3 H129429 6.463 0.441 8.879 -1.1559 -0.3735 0.1835 + 2470TIP3 H229430 6.580 0.369 8.942 -0.1652 0.3644 -0.7815 + 2471TIP3 OH229431 0.807 4.810 9.277 0.4725 -0.0766 -0.3334 + 2471TIP3 H129432 0.880 4.751 9.297 -0.0169 -0.4532 0.4089 + 2471TIP3 H229433 0.743 4.756 9.233 0.6671 0.2721 -1.0548 + 2472TIP3 OH229434 4.392 4.255 0.698 0.2136 -0.0130 0.3802 + 2472TIP3 H129435 4.479 4.278 0.731 0.8030 -0.0665 -1.0832 + 2472TIP3 H229436 4.340 4.241 0.777 1.1956 1.2243 1.2966 + 2473TIP3 OH229437 6.000 6.277 2.448 -0.2128 0.5006 0.2178 + 2473TIP3 H129438 6.061 6.205 2.436 -2.0973 -1.6357 2.5692 + 2473TIP3 H229439 6.031 6.323 2.525 -1.4409 -0.5808 1.4107 + 2474TIP3 OH229440 3.887 0.002 8.522 -0.1502 -0.0282 0.4705 + 2474TIP3 H129441 3.857 -0.086 8.501 0.9692 -1.0469 2.7430 + 2474TIP3 H229442 3.978 0.005 8.491 0.0638 0.0278 1.0855 + 2475TIP3 OH229443 6.876 4.456 7.608 0.0252 0.3113 -0.4827 + 2475TIP3 H129444 6.820 4.380 7.624 1.2432 -0.5046 -0.0192 + 2475TIP3 H229445 6.931 4.430 7.534 -0.2629 1.1478 -1.0017 + 2476TIP3 OH229446 5.184 4.585 7.996 -0.2566 -0.5866 -0.8183 + 2476TIP3 H129447 5.112 4.645 8.019 2.3308 2.0865 1.0244 + 2476TIP3 H229448 5.209 4.546 8.080 1.2982 -0.3803 -1.1654 + 2477TIP3 OH229449 4.827 5.382 3.146 0.0649 -0.4135 0.0328 + 2477TIP3 H129450 4.758 5.359 3.208 -0.5434 -0.0232 -0.4880 + 2477TIP3 H229451 4.875 5.453 3.189 -0.0301 -0.4940 0.2745 + 2478TIP3 OH229452 5.906 5.802 8.291 -0.3076 0.6860 0.4364 + 2478TIP3 H129453 5.878 5.785 8.201 -0.4174 1.5367 0.3042 + 2478TIP3 H229454 5.829 5.780 8.344 -0.6266 1.2770 0.2236 + 2479TIP3 OH229455 1.044 4.646 1.632 -0.2776 -0.6801 -0.0791 + 2479TIP3 H129456 1.107 4.717 1.641 -0.1041 -0.7178 -0.9018 + 2479TIP3 H229457 0.976 4.666 1.696 -0.0748 0.0541 -0.0820 + 2480TIP3 OH229458 6.736 4.642 9.681 0.0504 0.2392 0.4937 + 2480TIP3 H129459 6.744 4.648 9.586 1.1674 2.1655 0.6452 + 2480TIP3 H229460 6.643 4.655 9.698 -0.2478 -0.6908 -0.3443 + 2481TIP3 OH229461 1.879 1.970 2.284 -0.3188 0.3716 0.5785 + 2481TIP3 H129462 1.957 1.950 2.232 -0.3684 -1.0300 1.0001 + 2481TIP3 H229463 1.806 1.941 2.229 -0.5570 1.5942 0.2254 + 2482TIP3 OH229464 3.043 5.116 9.300 0.0094 -0.1549 0.0147 + 2482TIP3 H129465 3.017 5.083 9.215 0.4882 -0.8887 0.1396 + 2482TIP3 H229466 3.117 5.174 9.282 0.4846 -0.7635 -0.0234 + 2483TIP3 OH229467 2.054 4.313 1.547 -0.0118 0.0068 0.0765 + 2483TIP3 H129468 2.013 4.250 1.607 -0.6369 -0.5258 -0.8834 + 2483TIP3 H229469 2.014 4.397 1.570 -0.1656 -0.1758 0.4832 + 2484TIP3 OH229470 2.307 5.127 6.934 0.4771 -0.1029 0.0150 + 2484TIP3 H129471 2.260 5.066 6.990 -0.8459 1.3986 0.6184 + 2484TIP3 H229472 2.244 5.149 6.865 0.6483 1.1525 0.2426 + 2485TIP3 OH229473 0.003 3.377 9.659 0.1272 -0.1234 0.6585 + 2485TIP3 H129474 -0.065 3.316 9.634 -1.3035 1.1590 1.2673 + 2485TIP3 H229475 0.076 3.322 9.686 -0.3119 -1.5355 -0.8264 + 2486TIP3 OH229476 6.473 6.847 2.711 -0.2189 -0.4640 -1.1081 + 2486TIP3 H129477 6.512 6.885 2.633 0.2719 -0.2346 -0.7523 + 2486TIP3 H229478 6.540 6.788 2.746 0.5375 1.2558 0.4986 + 2487TIP3 OH229479 6.122 1.139 8.407 0.1441 0.2983 0.1069 + 2487TIP3 H129480 6.146 1.152 8.315 -0.7052 2.4214 0.1429 + 2487TIP3 H229481 6.028 1.122 8.405 0.4680 -1.8501 0.4588 + 2488TIP3 OH229482 5.234 6.392 3.020 -0.0385 0.4973 -0.2688 + 2488TIP3 H129483 5.275 6.438 3.093 2.1978 -3.3714 1.2605 + 2488TIP3 H229484 5.297 6.401 2.948 1.6432 -1.8771 0.7686 + 2489TIP3 OH229485 4.534 0.172 1.492 0.1343 -0.9174 0.2791 + 2489TIP3 H129486 4.560 0.211 1.408 1.1459 1.3246 1.5366 + 2489TIP3 H229487 4.616 0.158 1.539 -0.3638 -2.8393 0.6573 + 2490TIP3 OH229488 1.229 2.986 8.746 0.5096 0.1403 -0.6283 + 2490TIP3 H129489 1.240 2.926 8.672 0.4209 -0.7364 0.0503 + 2490TIP3 H229490 1.141 2.969 8.778 0.9025 -0.2145 0.2954 + 2491TIP3 OH229491 1.075 1.958 1.720 -0.4870 -0.4457 0.2401 + 2491TIP3 H129492 1.044 1.986 1.807 -1.9548 -2.6423 0.4991 + 2491TIP3 H229493 1.074 2.038 1.668 -2.7143 0.3609 1.3966 + 2492TIP3 OH229494 4.478 4.993 1.489 1.2510 -0.3030 0.1119 + 2492TIP3 H129495 4.436 5.076 1.468 -0.4835 -1.0330 0.5269 + 2492TIP3 H229496 4.421 4.927 1.451 1.9914 -1.3487 0.7664 + 2493TIP3 OH229497 3.017 4.794 7.185 0.1471 0.0585 0.0699 + 2493TIP3 H129498 3.032 4.852 7.111 -0.7510 -0.7010 -0.7460 + 2493TIP3 H229499 3.102 4.785 7.227 1.0550 -0.7318 -1.8229 + 2494TIP3 OH229500 7.261 0.058 8.437 0.5636 0.4730 -0.5495 + 2494TIP3 H129501 7.202 -0.009 8.402 1.8035 -0.9937 0.0268 + 2494TIP3 H229502 7.276 0.118 8.363 -0.6669 0.2104 -1.0459 + 2495TIP3 OH229503 3.052 1.680 0.503 -0.3650 -0.4930 -0.2225 + 2495TIP3 H129504 2.989 1.609 0.515 -0.1713 -0.8872 -1.3471 + 2495TIP3 H229505 3.131 1.636 0.472 -0.3246 0.2205 -1.1769 + 2496TIP3 OH229506 3.920 7.592 9.890 0.1456 -0.3132 0.1399 + 2496TIP3 H129507 3.876 7.528 9.835 -1.0572 -0.4264 1.1977 + 2496TIP3 H229508 3.977 7.541 9.947 -0.9080 -0.4901 1.0700 + 2497TIP3 OH229509 6.226 2.016 9.430 0.5845 -0.2582 -0.1076 + 2497TIP3 H129510 6.284 2.085 9.460 0.0774 -0.2400 0.8635 + 2497TIP3 H229511 6.255 1.997 9.340 1.3718 0.4991 -0.0212 + 2498TIP3 OH229512 2.404 7.286 7.098 0.2598 0.1301 0.2367 + 2498TIP3 H129513 2.395 7.361 7.038 -0.1906 -1.0212 -1.1767 + 2498TIP3 H229514 2.364 7.316 7.179 0.9830 1.7790 0.0361 + 2499TIP3 OH229515 3.115 5.555 7.151 0.2975 -0.7696 -0.8395 + 2499TIP3 H129516 3.194 5.502 7.152 0.4900 -0.4909 -0.9145 + 2499TIP3 H229517 3.056 5.510 7.090 1.1083 0.0042 -2.2579 + 2500TIP3 OH229518 6.152 3.540 7.514 -0.6195 0.0048 -0.4847 + 2500TIP3 H129519 6.068 3.565 7.554 -0.2845 -1.0918 0.9599 + 2500TIP3 H229520 6.132 3.533 7.420 -1.6826 1.5921 -0.4175 + 2501TIP3 OH229521 3.634 1.820 0.556 -0.3605 0.5250 -0.5271 + 2501TIP3 H129522 3.594 1.885 0.498 -0.8080 0.3805 -0.3811 + 2501TIP3 H229523 3.665 1.871 0.631 -0.4246 0.6155 -0.5623 + 2502TIP3 OH229524 5.105 5.600 8.187 -0.4612 0.6206 0.3971 + 2502TIP3 H129525 5.061 5.661 8.246 0.9477 1.8932 0.2000 + 2502TIP3 H229526 5.146 5.656 8.121 0.0307 -0.6240 -0.3901 + 2503TIP3 OH229527 4.200 5.638 8.008 0.0581 0.5306 0.2421 + 2503TIP3 H129528 4.117 5.609 7.968 0.1235 -1.4460 1.4106 + 2503TIP3 H229529 4.182 5.727 8.038 -1.6724 0.1215 0.5285 + 2504TIP3 OH229530 4.825 3.336 8.911 0.0389 -0.2962 -0.0397 + 2504TIP3 H129531 4.752 3.354 8.851 0.6305 0.9821 -0.4074 + 2504TIP3 H229532 4.828 3.411 8.969 -0.4843 -1.4925 1.6198 + 2505TIP3 OH229533 4.889 4.727 1.026 -0.0141 -0.1180 0.2001 + 2505TIP3 H129534 4.883 4.766 0.939 -0.7591 -0.6530 -0.0019 + 2505TIP3 H229535 4.974 4.756 1.060 -0.9823 2.6186 0.5516 + 2506TIP3 OH229536 6.135 7.262 8.176 0.2634 -0.4268 -0.4439 + 2506TIP3 H129537 6.154 7.293 8.088 -0.7428 -1.6130 -1.1113 + 2506TIP3 H229538 6.039 7.259 8.180 0.2885 -2.4996 -0.1098 + 2507TIP3 OH229539 2.198 0.152 1.972 -0.3213 0.3618 -0.1541 + 2507TIP3 H129540 2.214 0.203 1.893 -2.0966 1.1189 -0.0804 + 2507TIP3 H229541 2.116 0.187 2.007 -0.2225 -0.7910 1.3484 + 2508TIP3 OH229542 3.433 2.573 1.140 0.3252 0.1955 0.6527 + 2508TIP3 H129543 3.437 2.569 1.044 0.7590 1.9896 0.5574 + 2508TIP3 H229544 3.353 2.528 1.163 -0.0340 0.1601 -0.6082 + 2509TIP3 OH229545 6.625 1.160 7.556 -0.1544 -0.4601 -0.2055 + 2509TIP3 H129546 6.613 1.200 7.470 -1.3237 -0.0113 0.1387 + 2509TIP3 H229547 6.651 1.233 7.612 1.4104 -0.8970 -0.3198 + 2510TIP3 OH229548 5.133 3.148 7.545 0.1896 -0.0233 0.0684 + 2510TIP3 H129549 5.065 3.207 7.577 -1.5152 -0.5855 -2.2302 + 2510TIP3 H229550 5.110 3.063 7.582 0.8345 0.1633 0.9051 + 2511TIP3 OH229551 4.037 5.993 8.391 -0.2009 -0.1920 -0.3178 + 2511TIP3 H129552 4.071 5.904 8.379 -0.1656 -0.0850 -1.0360 + 2511TIP3 H229553 4.046 6.009 8.485 -1.3314 -1.4005 0.0318 + 2512TIP3 OH229554 3.776 5.580 7.036 -0.5417 0.0604 0.3170 + 2512TIP3 H129555 3.747 5.499 7.078 2.4459 -0.9920 0.6110 + 2512TIP3 H229556 3.856 5.555 6.989 -1.2467 2.2009 -2.2463 + 2513TIP3 OH229557 2.623 0.012 8.335 -0.2864 0.2169 0.5241 + 2513TIP3 H129558 2.642 0.098 8.372 -1.6484 0.8386 -0.1179 + 2513TIP3 H229559 2.527 0.009 8.329 -0.2156 -0.8183 -0.6742 + 2514TIP3 OH229560 6.740 3.607 8.015 0.0513 -0.0839 -0.5042 + 2514TIP3 H129561 6.811 3.579 7.957 0.0794 -3.1520 0.7944 + 2514TIP3 H229562 6.661 3.573 7.973 -0.3148 0.6628 -0.4259 + 2515TIP3 OH229563 3.778 0.742 3.304 -0.3706 0.0693 0.3802 + 2515TIP3 H129564 3.863 0.699 3.292 -0.3606 0.2713 -0.3347 + 2515TIP3 H229565 3.717 0.690 3.251 -0.3820 0.8420 -0.3960 + 2516TIP3 OH229566 4.440 7.563 2.730 -0.4647 0.0341 -0.4239 + 2516TIP3 H129567 4.432 7.532 2.821 0.4398 0.1705 -0.2949 + 2516TIP3 H229568 4.377 7.510 2.681 -0.3430 -0.6342 0.1339 + 2517TIP3 OH229569 5.310 0.310 8.287 0.0023 -0.2343 0.3247 + 2517TIP3 H129570 5.312 0.304 8.383 -1.0652 -0.9641 0.3158 + 2517TIP3 H229571 5.249 0.383 8.270 0.4857 0.1452 0.1975 + 2518TIP3 OH229572 2.247 3.578 9.136 -0.2344 -0.0013 0.0513 + 2518TIP3 H129573 2.277 3.516 9.069 2.0667 -1.4848 2.2726 + 2518TIP3 H229574 2.157 3.550 9.155 0.5269 -2.3387 0.5556 + 2519TIP3 OH229575 3.961 0.555 2.699 -0.0645 0.2840 0.1860 + 2519TIP3 H129576 3.883 0.511 2.667 0.9064 0.0393 -1.9780 + 2519TIP3 H229577 3.973 0.520 2.788 -2.1874 0.1072 0.4617 + 2520TIP3 OH229578 2.817 0.488 0.721 -0.1938 -0.0612 -0.0151 + 2520TIP3 H129579 2.831 0.554 0.789 -0.0490 -1.3128 1.2148 + 2520TIP3 H229580 2.800 0.407 0.770 -0.7355 -0.8612 -1.4826 + 2521TIP3 OH229581 2.105 3.203 8.921 -0.1322 -0.3380 0.0197 + 2521TIP3 H129582 2.034 3.239 8.868 1.6239 0.9249 -1.6108 + 2521TIP3 H229583 2.142 3.134 8.867 1.2330 0.4910 -0.1611 + 2522TIP3 OH229584 5.309 6.512 1.661 0.7389 -0.0761 0.3667 + 2522TIP3 H129585 5.295 6.527 1.755 -1.6549 -0.4201 0.1276 + 2522TIP3 H229586 5.286 6.421 1.647 0.9803 -0.0030 -0.5832 + 2523TIP3 OH229587 0.156 3.459 1.959 -0.2057 0.3149 0.2217 + 2523TIP3 H129588 0.228 3.522 1.967 -0.4322 0.6766 -0.4610 + 2523TIP3 H229589 0.200 3.374 1.952 0.0718 0.2689 2.1113 + 2524TIP3 OH229590 6.507 5.953 7.776 0.4227 0.3953 -0.6890 + 2524TIP3 H129591 6.475 5.910 7.696 -0.6675 1.8449 -1.0790 + 2524TIP3 H229592 6.476 5.898 7.847 1.0944 -0.7226 -1.2306 + 2525TIP3 OH229593 3.832 5.901 6.418 0.1824 -0.1398 0.2447 + 2525TIP3 H129594 3.831 5.957 6.496 1.5683 -1.9467 1.6382 + 2525TIP3 H229595 3.750 5.922 6.372 -0.5871 1.1099 2.0913 + 2526TIP3 OH229596 4.271 6.494 1.253 -0.2453 -0.1535 0.2283 + 2526TIP3 H129597 4.200 6.528 1.308 -0.9893 -0.5798 -0.4365 + 2526TIP3 H229598 4.246 6.519 1.164 0.4201 -0.3482 -0.0150 + 2527TIP3 OH229599 3.074 3.449 2.139 -0.2154 -0.1255 -1.0468 + 2527TIP3 H129600 3.084 3.355 2.130 -1.6925 -0.4264 -0.0169 + 2527TIP3 H229601 3.119 3.470 2.221 -2.3460 -0.4652 0.2844 + 2528TIP3 OH229602 2.656 1.181 7.316 -0.3785 -0.3120 0.1579 + 2528TIP3 H129603 2.598 1.254 7.336 1.1440 1.3319 -1.1800 + 2528TIP3 H229604 2.716 1.177 7.391 -1.0166 -0.8219 0.6605 + 2529TIP3 OH229605 5.128 4.711 2.382 -0.1845 -0.1040 -0.5292 + 2529TIP3 H129606 5.049 4.674 2.420 0.9819 -0.2454 2.0019 + 2529TIP3 H229607 5.181 4.635 2.357 0.6743 -0.1906 1.3186 + 2530TIP3 OH229608 1.780 5.266 8.997 0.4566 0.0451 0.1547 + 2530TIP3 H129609 1.782 5.358 9.021 2.7192 0.4586 -1.3200 + 2530TIP3 H229610 1.820 5.221 9.072 2.5679 0.7213 -0.4886 + 2531TIP3 OH229611 1.504 2.950 8.811 0.0823 -0.7314 -0.4353 + 2531TIP3 H129612 1.586 2.966 8.764 1.4398 -0.2636 1.9044 + 2531TIP3 H229613 1.436 2.983 8.753 1.5284 -1.0870 -2.4582 + 2532TIP3 OH229614 6.899 7.212 1.739 0.3579 -0.6356 -0.4593 + 2532TIP3 H129615 6.903 7.131 1.689 1.6111 -0.8549 -0.0307 + 2532TIP3 H229616 6.923 7.281 1.677 1.7887 -0.8935 -0.2212 + 2533TIP3 OH229617 3.993 1.576 9.137 0.1791 -0.9354 -0.6111 + 2533TIP3 H129618 3.915 1.628 9.117 0.8962 0.4840 0.1431 + 2533TIP3 H229619 4.040 1.570 9.053 1.2160 1.6470 -0.3171 + 2534TIP3 OH229620 7.416 4.003 7.884 -0.4553 -0.0009 0.6986 + 2534TIP3 H129621 7.381 4.030 7.799 2.5463 1.7852 -0.1139 + 2534TIP3 H229622 7.386 4.070 7.945 -1.1770 -0.3384 0.7269 + 2535TIP3 OH229623 2.616 2.640 1.295 0.0163 0.7365 -0.5572 + 2535TIP3 H129624 2.621 2.684 1.380 -1.0531 -2.0972 1.1447 + 2535TIP3 H229625 2.549 2.688 1.247 0.1116 1.9661 0.4890 + 2536TIP3 OH229626 7.195 3.685 1.799 -0.2133 0.7079 0.3610 + 2536TIP3 H129627 7.241 3.754 1.752 0.4197 -0.0970 -0.2378 + 2536TIP3 H229628 7.222 3.696 1.890 0.6302 0.6663 0.1203 + 2537TIP3 OH229629 6.426 0.802 2.174 0.7541 0.6827 0.3847 + 2537TIP3 H129630 6.365 0.737 2.211 1.9671 0.0694 1.4156 + 2537TIP3 H229631 6.440 0.864 2.245 1.0453 1.0260 0.0281 + 2538TIP3 OH229632 0.718 1.258 9.046 -0.0916 -0.2812 -0.0107 + 2538TIP3 H129633 0.700 1.349 9.068 1.3499 -0.0858 0.4423 + 2538TIP3 H229634 0.732 1.259 8.951 0.6241 0.1103 0.0884 + 2539TIP3 OH229635 5.836 5.879 9.134 -0.2244 -0.0476 -0.4271 + 2539TIP3 H129636 5.870 5.852 9.048 0.3630 1.4907 -0.7082 + 2539TIP3 H229637 5.853 5.973 9.138 -0.2136 -0.0961 1.3972 + 2540TIP3 OH229638 7.342 0.206 2.193 -0.0907 -0.1942 -0.5991 + 2540TIP3 H129639 7.336 0.293 2.234 -1.2496 0.0448 -1.2393 + 2540TIP3 H229640 7.269 0.203 2.132 -1.5587 -2.5195 1.1105 + 2541TIP3 OH229641 6.304 2.938 9.752 -0.1154 0.3338 -0.0708 + 2541TIP3 H129642 6.344 3.019 9.784 0.2252 0.6757 -1.3240 + 2541TIP3 H229643 6.375 2.892 9.707 0.0110 -1.2589 1.6387 + 2542TIP3 OH229644 2.549 4.908 8.808 -0.1157 -0.3587 -0.1442 + 2542TIP3 H129645 2.481 4.893 8.875 -1.8593 1.7675 -1.2976 + 2542TIP3 H229646 2.549 4.828 8.756 -0.9254 -0.8583 0.5910 + 2543TIP3 OH229647 6.506 3.316 9.330 0.0908 -0.2398 -0.0738 + 2543TIP3 H129648 6.456 3.338 9.408 0.2262 2.1482 -0.5643 + 2543TIP3 H229649 6.442 3.320 9.258 0.3169 -0.6202 -0.3020 + 2544TIP3 OH229650 0.743 2.360 0.028 -0.4176 0.1277 -0.0626 + 2544TIP3 H129651 0.830 2.322 0.036 -1.3982 -2.5115 -0.7894 + 2544TIP3 H229652 0.740 2.396 -0.061 0.6676 2.5256 0.7800 + 2545TIP3 OH229653 3.895 2.601 0.656 0.3472 -0.0709 0.2699 + 2545TIP3 H129654 3.828 2.552 0.609 -0.5747 2.2730 -1.0397 + 2545TIP3 H229655 3.926 2.541 0.724 -5.0384 -0.4338 2.8823 + 2546TIP3 OH229656 0.205 4.027 0.903 0.3592 0.5364 -0.7006 + 2546TIP3 H129657 0.137 4.040 0.969 0.8339 2.2390 -0.4880 + 2546TIP3 H229658 0.178 4.083 0.830 0.9101 0.2959 -1.0951 + 2547TIP3 OH229659 4.857 2.170 1.441 -0.2176 0.1249 0.0707 + 2547TIP3 H129660 4.893 2.122 1.515 0.0854 -0.5087 -0.4753 + 2547TIP3 H229661 4.929 2.224 1.409 -0.4465 0.6569 0.4451 + 2548TIP3 OH229662 6.290 3.913 2.868 -0.5448 -0.2496 -0.2880 + 2548TIP3 H129663 6.273 3.858 2.944 -0.4731 3.0070 2.3313 + 2548TIP3 H229664 6.205 3.947 2.843 -0.2015 1.7241 0.9799 + 2549TIP3 OH229665 0.299 3.976 7.020 0.2802 0.1500 0.5988 + 2549TIP3 H129666 0.381 3.941 6.986 0.0971 -0.3748 0.6992 + 2549TIP3 H229667 0.231 3.933 6.968 0.1042 2.0664 -0.9094 + 2550TIP3 OH229668 0.971 4.864 2.017 0.2567 -0.4271 -0.0113 + 2550TIP3 H129669 0.986 4.788 1.961 -1.0492 -1.2516 0.7240 + 2550TIP3 H229670 0.911 4.919 1.966 0.6865 -0.1840 -0.2655 + 2551TIP3 OH229671 3.635 2.672 9.217 -0.0436 0.0571 0.1602 + 2551TIP3 H129672 3.698 2.601 9.205 0.1580 0.2669 -0.0320 + 2551TIP3 H229673 3.625 2.710 9.129 -0.7841 -0.2641 0.0963 + 2552TIP3 OH229674 3.334 5.511 0.643 0.2448 -0.0023 -0.7438 + 2552TIP3 H129675 3.273 5.463 0.698 -1.1477 2.6683 0.2083 + 2552TIP3 H229676 3.421 5.488 0.677 -0.3727 -1.5463 -0.1519 + 2553TIP3 OH229677 7.328 3.134 9.258 -0.1627 -0.6437 0.2209 + 2553TIP3 H129678 7.353 3.101 9.172 1.2037 1.4851 -0.2747 + 2553TIP3 H229679 7.361 3.223 9.260 -2.2799 0.2020 2.0569 + 2554TIP3 OH229680 6.662 0.554 7.073 -0.8149 -0.1533 0.1495 + 2554TIP3 H129681 6.577 0.556 7.117 -1.4895 0.9311 -1.1357 + 2554TIP3 H229682 6.641 0.552 6.979 0.5790 0.7214 -0.2128 + 2555TIP3 OH229683 2.577 3.120 8.027 0.2663 -0.0326 -0.1246 + 2555TIP3 H129684 2.660 3.082 7.998 0.0467 -0.1991 -0.5414 + 2555TIP3 H229685 2.555 3.184 7.959 0.4212 0.5455 0.3584 + 2556TIP3 OH229686 2.769 5.832 8.081 0.5011 0.4795 0.3277 + 2556TIP3 H129687 2.763 5.793 7.993 -2.2552 -0.9323 1.0481 + 2556TIP3 H229688 2.845 5.790 8.120 -0.6816 -2.1030 0.0348 + 2557TIP3 OH229689 4.967 4.431 0.192 -0.5919 0.1813 0.5262 + 2557TIP3 H129690 4.908 4.389 0.129 0.5599 0.5437 -0.8679 + 2557TIP3 H229691 4.975 4.368 0.263 -2.5365 0.0785 0.7085 + 2558TIP3 OH229692 3.708 3.497 6.517 -0.2703 0.2580 0.5538 + 2558TIP3 H129693 3.654 3.540 6.583 0.9171 -0.3758 2.0015 + 2558TIP3 H229694 3.768 3.566 6.487 0.4757 0.1032 1.6044 + 2559TIP3 OH229695 0.595 0.409 7.625 -0.1180 0.2803 0.2721 + 2559TIP3 H129696 0.546 0.327 7.621 -0.8949 0.5707 2.5166 + 2559TIP3 H229697 0.555 0.464 7.558 -1.6808 -0.1210 0.8270 + 2560TIP3 OH229698 2.883 3.980 7.529 0.7238 -0.0691 -0.1279 + 2560TIP3 H129699 2.833 3.906 7.562 0.1696 0.4759 0.2738 + 2560TIP3 H229700 2.823 4.026 7.470 -0.3741 2.2573 2.5516 + 2561TIP3 OH229701 2.900 0.853 9.222 -0.3942 -0.3562 -0.6462 + 2561TIP3 H129702 2.823 0.910 9.231 -1.0441 -0.9789 -1.9635 + 2561TIP3 H229703 2.881 0.800 9.145 -0.2371 -3.0325 1.0319 + 2562TIP3 OH229704 4.689 3.328 8.287 0.0413 0.2000 0.5649 + 2562TIP3 H129705 4.754 3.389 8.254 1.4969 -0.3247 2.2538 + 2562TIP3 H229706 4.622 3.383 8.326 0.0663 0.7456 -0.1552 + 2563TIP3 OH229707 7.235 1.334 1.914 -0.5794 0.0578 0.2824 + 2563TIP3 H129708 7.227 1.428 1.930 2.4284 0.2851 1.0456 + 2563TIP3 H229709 7.172 1.316 1.845 -1.6717 2.5015 0.5428 + 2564TIP3 OH229710 0.812 7.578 9.617 -0.5032 1.1286 0.7011 + 2564TIP3 H129711 0.859 7.494 9.608 -1.2841 0.6662 0.8366 + 2564TIP3 H229712 0.771 7.592 9.532 0.3864 1.8559 0.3775 + 2565TIP3 OH229713 0.409 7.521 7.436 -0.5393 -0.2763 0.7295 + 2565TIP3 H129714 0.384 7.430 7.455 -1.0688 -0.5749 -1.1844 + 2565TIP3 H229715 0.328 7.570 7.447 -1.0202 -0.5544 -1.1610 + 2566TIP3 OH229716 7.120 2.675 8.916 0.5870 -0.0957 -0.1441 + 2566TIP3 H129717 7.165 2.721 8.987 0.6654 -1.9307 1.0391 + 2566TIP3 H229718 7.064 2.611 8.960 -1.8364 0.8523 -1.6323 + 2567TIP3 OH229719 5.624 1.123 6.857 0.3989 -0.4133 -0.5369 + 2567TIP3 H129720 5.663 1.048 6.812 0.1321 -0.8842 -0.0061 + 2567TIP3 H229721 5.646 1.198 6.802 1.7716 -0.7009 -0.4199 + 2568TIP3 OH229722 3.601 0.131 2.573 0.3024 0.0041 -0.4812 + 2568TIP3 H129723 3.580 0.048 2.616 -1.2615 0.6046 -0.0573 + 2568TIP3 H229724 3.559 0.198 2.626 0.8321 1.0137 -1.2968 + 2569TIP3 OH229725 5.196 6.027 7.166 -0.2112 -0.0675 0.1964 + 2569TIP3 H129726 5.119 6.034 7.108 -1.1101 -2.6820 0.9271 + 2569TIP3 H229727 5.265 5.993 7.109 0.0965 1.1325 -0.1823 + 2570TIP3 OH229728 4.423 6.873 8.340 -0.3700 -0.0316 0.3660 + 2570TIP3 H129729 4.516 6.870 8.364 -0.4864 -0.1406 0.7991 + 2570TIP3 H229730 4.379 6.907 8.417 -0.7146 -0.1522 0.2233 + 2571TIP3 OH229731 4.859 4.942 2.068 -0.0424 -0.2186 0.0193 + 2571TIP3 H129732 4.795 5.014 2.068 1.1453 0.9580 2.2049 + 2571TIP3 H229733 4.911 4.956 2.148 2.0200 -1.9474 -0.9065 + 2572TIP3 OH229734 6.271 0.750 7.556 -0.3476 0.1525 0.0312 + 2572TIP3 H129735 6.302 0.820 7.499 -0.8096 0.8258 0.5920 + 2572TIP3 H229736 6.239 0.683 7.497 1.3632 -0.1950 -0.5467 + 2573TIP3 OH229737 0.820 0.847 0.132 -0.1222 0.4351 0.5382 + 2573TIP3 H129738 0.805 0.913 0.063 -0.5039 1.1553 1.2878 + 2573TIP3 H229739 0.913 0.826 0.125 -0.5178 -0.9780 -1.4631 + 2574TIP3 OH229740 3.135 2.072 8.818 -0.0649 0.0547 0.3184 + 2574TIP3 H129741 3.158 2.128 8.745 1.6308 -2.0014 -0.8435 + 2574TIP3 H229742 3.049 2.037 8.795 0.1880 -0.1062 -0.4082 + 2575TIP3 OH229743 0.108 1.007 7.514 0.3434 -0.1541 0.1093 + 2575TIP3 H129744 0.064 0.927 7.544 -0.4753 0.6231 1.0615 + 2575TIP3 H229745 0.038 1.059 7.475 0.4877 0.8765 1.1682 + 2576TIP3 OH229746 5.884 5.705 8.922 -0.5891 0.0085 0.2249 + 2576TIP3 H129747 5.967 5.661 8.902 0.0104 0.8001 0.8972 + 2576TIP3 H229748 5.819 5.659 8.868 0.2455 -0.7575 -0.1611 + 2577TIP3 OH229749 1.278 4.668 2.182 -0.0665 -0.0157 -0.5631 + 2577TIP3 H129750 1.325 4.686 2.100 -0.1439 -1.5526 -0.9759 + 2577TIP3 H229751 1.188 4.695 2.164 -0.1025 -0.4288 -1.0228 + 2578TIP3 OH229752 2.523 6.840 9.030 -0.2653 0.0786 0.4707 + 2578TIP3 H129753 2.436 6.806 9.052 0.7017 -1.0674 2.8514 + 2578TIP3 H229754 2.519 6.933 9.052 -0.5159 -0.2544 1.9224 + 2579TIP3 OH229755 2.448 7.000 1.974 0.3580 0.7404 -0.1102 + 2579TIP3 H129756 2.475 7.080 2.018 -0.9184 0.6075 0.9440 + 2579TIP3 H229757 2.427 6.939 2.044 1.8468 -0.7622 -0.8727 + 2580TIP3 OH229758 3.267 6.631 8.847 0.1025 -0.0357 -0.3723 + 2580TIP3 H129759 3.255 6.722 8.819 -0.7732 -0.0251 0.0019 + 2580TIP3 H229760 3.224 6.627 8.932 0.2348 -0.7814 -0.3360 + 2581TIP3 OH229761 5.845 0.398 0.499 0.7849 -0.5117 -0.6464 + 2581TIP3 H129762 5.827 0.424 0.409 0.5841 2.9081 0.2538 + 2581TIP3 H229763 5.771 0.433 0.549 2.0195 -0.3215 1.1246 + 2582TIP3 OH229764 2.466 7.033 7.559 -0.3736 -0.3528 0.2262 + 2582TIP3 H129765 2.434 6.957 7.606 -0.3525 0.8063 2.2230 + 2582TIP3 H229766 2.556 7.011 7.535 -0.6785 -1.3012 -0.0886 + 2583TIP3 OH229767 1.825 5.528 9.786 0.1194 0.4031 -0.2722 + 2583TIP3 H129768 1.766 5.563 9.853 1.6513 -1.7385 2.4394 + 2583TIP3 H229769 1.900 5.586 9.788 -0.5267 1.3084 -1.4207 + 2584TIP3 OH229770 0.534 4.601 2.770 -0.3165 -0.6256 -1.1350 + 2584TIP3 H129771 0.482 4.528 2.803 0.6768 -0.5126 0.8208 + 2584TIP3 H229772 0.506 4.677 2.822 1.7146 -0.5605 -0.0179 + 2585TIP3 OH229773 6.736 4.688 1.916 0.0678 0.0124 0.7550 + 2585TIP3 H129774 6.694 4.662 1.835 -2.8156 0.0406 2.1112 + 2585TIP3 H229775 6.785 4.610 1.944 2.1156 0.3877 -1.5022 + 2586TIP3 OH229776 3.435 4.767 7.998 0.1736 0.5039 -0.0791 + 2586TIP3 H129777 3.341 4.788 7.996 0.2388 1.1670 2.0259 + 2586TIP3 H229778 3.438 4.671 7.997 -0.7027 0.3780 2.6898 + 2587TIP3 OH229779 1.539 3.015 9.324 -0.8605 0.5293 -0.3538 + 2587TIP3 H129780 1.562 3.108 9.318 -2.4794 0.9613 -0.2597 + 2587TIP3 H229781 1.446 3.014 9.344 -0.9375 -1.1266 -0.6194 + 2588TIP3 OH229782 6.532 3.087 6.833 0.1004 -0.2530 -0.1142 + 2588TIP3 H129783 6.463 3.106 6.897 0.5382 0.8766 0.0399 + 2588TIP3 H229784 6.538 2.992 6.832 -0.1390 -0.3030 1.3004 + 2589TIP3 OH229785 6.592 5.143 7.904 -0.4693 0.1405 -0.2371 + 2589TIP3 H129786 6.619 5.228 7.868 2.0710 -0.9821 -1.2163 + 2589TIP3 H229787 6.515 5.163 7.958 0.4222 3.1648 0.0944 + 2590TIP3 OH229788 6.448 2.597 2.237 0.2839 0.6705 -0.2359 + 2590TIP3 H129789 6.420 2.650 2.162 1.4317 1.7476 0.0720 + 2590TIP3 H229790 6.536 2.567 2.214 -0.6523 -1.8634 -0.7726 + 2591TIP3 OH229791 5.510 3.043 1.383 0.4075 -0.5461 -0.1026 + 2591TIP3 H129792 5.446 2.973 1.381 -0.5324 0.2723 0.4776 + 2591TIP3 H229793 5.489 3.093 1.462 3.2266 -1.5879 1.4288 + 2592TIP3 OH229794 1.394 2.150 2.024 -0.1192 0.4726 -0.3781 + 2592TIP3 H129795 1.437 2.205 2.089 -1.0708 1.2369 -0.3835 + 2592TIP3 H229796 1.352 2.080 2.075 0.3896 0.2108 -0.3075 + 2593TIP3 OH229797 7.343 0.293 2.961 -0.1529 0.0267 -0.4343 + 2593TIP3 H129798 7.341 0.199 2.977 0.2962 0.3663 2.1305 + 2593TIP3 H229799 7.259 0.325 2.995 0.1600 0.6530 -0.2140 + 2594TIP3 OH229800 2.591 1.456 7.599 -0.0976 -0.1322 -0.4641 + 2594TIP3 H129801 2.583 1.546 7.567 -0.5666 0.6963 1.7688 + 2594TIP3 H229802 2.501 1.429 7.617 0.1337 -0.5594 0.0896 + 2595TIP3 OH229803 4.703 4.514 8.631 0.0105 0.0577 0.1303 + 2595TIP3 H129804 4.794 4.513 8.661 0.5872 1.3820 -1.4163 + 2595TIP3 H229805 4.697 4.439 8.572 0.4644 0.6460 -0.6861 + 2596TIP3 OH229806 7.092 2.499 2.799 -0.3110 0.0445 0.0663 + 2596TIP3 H129807 7.078 2.474 2.890 0.8938 -2.5583 -0.3839 + 2596TIP3 H229808 7.162 2.564 2.802 -0.3397 0.0413 0.9908 + 2597TIP3 OH229809 0.543 3.110 0.668 0.0697 0.2429 -0.0922 + 2597TIP3 H129810 0.524 3.113 0.575 -1.4567 -0.7513 0.1500 + 2597TIP3 H229811 0.530 3.200 0.699 -0.6641 0.3132 -0.6093 + 2598TIP3 OH229812 5.250 4.039 8.920 0.6579 -0.0278 0.2994 + 2598TIP3 H129813 5.262 3.975 8.990 0.2266 0.1513 0.5377 + 2598TIP3 H229814 5.216 3.988 8.847 0.7638 -0.1531 0.3369 + 2599TIP3 OH229815 0.011 5.936 0.507 -0.1490 0.2162 0.3020 + 2599TIP3 H129816 0.042 5.935 0.417 0.1395 -0.3963 0.4035 + 2599TIP3 H229817 0.090 5.927 0.560 -0.3109 0.6329 0.6254 + 2600TIP3 OH229818 0.395 4.083 2.375 1.1137 -0.2084 -0.1109 + 2600TIP3 H129819 0.353 4.005 2.412 1.9270 -1.3517 -1.4790 + 2600TIP3 H229820 0.377 4.152 2.438 -1.2219 -1.0524 0.2579 + 2601TIP3 OH229821 4.171 7.305 9.282 -0.1812 0.2146 0.1396 + 2601TIP3 H129822 4.170 7.393 9.321 1.7262 0.1964 0.3447 + 2601TIP3 H229823 4.088 7.298 9.236 0.1171 2.6551 -0.9556 + 2602TIP3 OH229824 6.822 1.000 1.529 0.3057 -1.4813 -0.8357 + 2602TIP3 H129825 6.843 0.965 1.615 1.0395 -0.0729 -0.3977 + 2602TIP3 H229826 6.798 1.092 1.545 0.7993 -1.0904 -2.1505 + 2603TIP3 OH229827 2.662 1.906 7.171 -0.5391 -0.3697 -0.2152 + 2603TIP3 H129828 2.587 1.923 7.227 -0.5306 -2.5412 0.5314 + 2603TIP3 H229829 2.671 1.811 7.170 0.0699 -0.3862 -3.1288 + 2604TIP3 OH229830 3.441 5.096 0.224 -0.2361 -0.0879 -0.0060 + 2604TIP3 H129831 3.509 5.099 0.156 0.3975 1.0353 0.6468 + 2604TIP3 H229832 3.459 5.172 0.279 -2.8009 1.0457 -0.5622 + 2605TIP3 OH229833 1.054 6.649 0.806 0.3604 -0.2830 0.2474 + 2605TIP3 H129834 0.959 6.641 0.818 -0.0386 1.2133 -1.4190 + 2605TIP3 H229835 1.078 6.725 0.858 0.2387 0.6238 -0.9795 + 2606TIP3 OH229836 2.907 4.019 8.517 -0.1075 0.7828 -0.4308 + 2606TIP3 H129837 2.867 4.105 8.528 -0.9172 0.4068 -0.3597 + 2606TIP3 H229838 2.833 3.959 8.508 0.4062 -0.1363 1.1648 + 2607TIP3 OH229839 7.183 7.341 2.329 0.1466 -0.5323 0.0770 + 2607TIP3 H129840 7.193 7.345 2.234 0.9821 0.1366 0.1836 + 2607TIP3 H229841 7.242 7.408 2.363 1.6355 -2.2657 1.1658 + 2608TIP3 OH229842 5.137 2.862 1.791 0.4264 -0.6258 0.3857 + 2608TIP3 H129843 5.165 2.770 1.790 -1.9419 -1.4668 2.1068 + 2608TIP3 H229844 5.113 2.880 1.700 0.2055 -1.9920 0.1381 + 2609TIP3 OH229845 3.799 3.648 7.840 -0.4888 0.4255 0.3246 + 2609TIP3 H129846 3.824 3.616 7.754 -2.6969 2.5143 -1.2702 + 2609TIP3 H229847 3.717 3.602 7.861 0.3238 -0.4964 1.6344 + 2610TIP3 OH229848 1.576 1.037 9.116 0.1678 -0.1783 0.1503 + 2610TIP3 H129849 1.556 0.974 9.186 1.4395 -0.4517 0.2883 + 2610TIP3 H229850 1.491 1.057 9.077 -0.1350 -3.7900 -1.4519 + 2611TIP3 OH229851 0.144 0.825 2.290 -0.2061 -0.2953 -0.2262 + 2611TIP3 H129852 0.076 0.759 2.292 0.5204 -1.0663 -0.4061 + 2611TIP3 H229853 0.141 0.859 2.200 -0.7091 0.0654 -0.0772 + 2612TIP3 OH229854 0.611 5.804 8.345 -0.2351 -0.4531 -0.0860 + 2612TIP3 H129855 0.657 5.838 8.421 -0.4184 -0.7505 0.1647 + 2612TIP3 H229856 0.528 5.852 8.343 -0.2846 -0.5342 -0.0196 + 2613TIP3 OH229857 5.396 6.311 0.918 -0.7639 -0.6739 0.2257 + 2613TIP3 H129858 5.370 6.245 0.853 -2.4884 0.1217 0.0538 + 2613TIP3 H229859 5.395 6.394 0.869 2.3189 -0.5559 0.1843 + 2614TIP3 OH229860 3.198 2.292 1.520 0.9179 -0.5440 -0.0346 + 2614TIP3 H129861 3.178 2.201 1.540 -2.4813 -0.0106 -0.3699 + 2614TIP3 H229862 3.169 2.304 1.429 -0.2687 1.2304 0.5261 + 2615TIP3 OH229863 1.943 4.816 0.153 0.0664 -0.0990 0.1915 + 2615TIP3 H129864 1.951 4.780 0.064 1.4718 0.2455 0.1703 + 2615TIP3 H229865 1.966 4.908 0.144 -2.1800 0.5613 0.5010 + 2616TIP3 OH229866 6.436 2.911 0.823 0.2437 -0.1013 0.1330 + 2616TIP3 H129867 6.462 2.917 0.915 1.4820 -1.9926 -0.0506 + 2616TIP3 H229868 6.518 2.915 0.775 -0.0242 -2.6883 -0.6650 + 2617TIP3 OH229869 4.461 1.138 8.060 -0.0846 0.5937 -0.1641 + 2617TIP3 H129870 4.425 1.114 7.975 -0.1657 -0.3202 0.1158 + 2617TIP3 H229871 4.388 1.127 8.121 0.0255 1.0563 0.0580 + 2618TIP3 OH229872 7.179 1.077 9.768 -0.2091 0.5227 -0.1655 + 2618TIP3 H129873 7.173 1.052 9.860 -0.0853 0.3542 -0.2037 + 2618TIP3 H229874 7.260 1.036 9.737 -0.3974 0.3486 -0.4245 + 2619TIP3 OH229875 6.242 4.517 8.120 0.1264 -0.2079 0.1249 + 2619TIP3 H129876 6.212 4.454 8.055 1.3727 0.7380 -1.4375 + 2619TIP3 H229877 6.201 4.600 8.093 1.2565 0.3468 0.0564 + 2620TIP3 OH229878 4.629 5.114 2.175 0.2474 -0.4897 -0.0900 + 2620TIP3 H129879 4.688 5.140 2.246 -1.1922 -0.9834 1.3593 + 2620TIP3 H229880 4.647 5.176 2.105 1.3028 0.4198 0.9346 + 2621TIP3 OH229881 4.929 5.552 3.354 -1.0907 -0.8105 0.2963 + 2621TIP3 H129882 4.960 5.615 3.289 2.1616 -1.9815 0.5156 + 2621TIP3 H229883 4.928 5.602 3.436 0.3917 -0.7130 0.2848 + 2622TIP3 OH229884 1.173 2.127 9.357 -0.3485 0.3330 -0.4710 + 2622TIP3 H129885 1.182 2.209 9.309 -0.8838 1.0412 0.5853 + 2622TIP3 H229886 1.182 2.152 9.449 -1.8325 -0.5710 -0.0297 + 2623TIP3 OH229887 1.989 1.335 6.698 0.1589 -0.1082 0.4962 + 2623TIP3 H129888 1.899 1.305 6.684 0.0954 0.6287 -0.9404 + 2623TIP3 H229889 1.981 1.408 6.758 -0.1977 -0.1014 0.4432 + 2624TIP3 OH229890 3.315 4.163 1.379 0.3453 0.3303 0.7063 + 2624TIP3 H129891 3.269 4.090 1.338 -1.6743 2.8122 -1.9374 + 2624TIP3 H229892 3.246 4.214 1.421 1.0477 2.4546 -0.5372 + 2625TIP3 OH229893 3.464 2.080 0.678 -0.1226 0.4481 0.4650 + 2625TIP3 H129894 3.529 2.036 0.733 -2.0898 -1.5099 1.4141 + 2625TIP3 H229895 3.418 2.138 0.737 -0.5992 0.2378 0.3058 + 2626TIP3 OH229896 0.604 2.810 1.921 0.1120 0.3202 0.3100 + 2626TIP3 H129897 0.577 2.833 2.010 2.0308 1.4019 0.6683 + 2626TIP3 H229898 0.699 2.811 1.924 0.2233 0.6699 -1.8221 + 2627TIP3 OH229899 4.469 0.055 9.691 0.2494 -0.6188 0.3257 + 2627TIP3 H129900 4.496 0.042 9.781 1.3833 -1.3534 -0.1016 + 2627TIP3 H229901 4.373 0.063 9.695 0.1423 -2.1769 1.4133 + 2628TIP3 OH229902 5.579 7.383 1.420 -0.3458 0.1218 0.5821 + 2628TIP3 H129903 5.565 7.294 1.452 0.0771 0.2062 1.0087 + 2628TIP3 H229904 5.642 7.421 1.481 -0.9204 0.8934 0.7080 + 2629TIP3 OH229905 0.450 0.720 0.574 -0.7394 -0.6123 0.3939 + 2629TIP3 H129906 0.458 0.721 0.478 -0.1497 1.7028 0.4201 + 2629TIP3 H229907 0.356 0.723 0.590 -0.8058 0.6551 -0.1445 + 2630TIP3 OH229908 7.511 5.771 8.308 -0.3871 0.5840 0.3250 + 2630TIP3 H129909 7.591 5.809 8.346 -0.4967 1.7146 -0.5482 + 2630TIP3 H229910 7.533 5.679 8.296 1.9297 1.3690 -2.6303 + 2631TIP3 OH229911 3.393 1.249 0.089 0.0346 -0.3288 -0.3589 + 2631TIP3 H129912 3.413 1.339 0.114 -1.2732 -0.5115 1.5296 + 2631TIP3 H229913 3.400 1.249 -0.007 0.6915 1.6061 -0.3559 + 2632TIP3 OH229914 0.530 7.106 8.410 -0.3951 -0.3811 -0.3201 + 2632TIP3 H129915 0.499 7.148 8.490 -0.8190 -0.3962 -0.4678 + 2632TIP3 H229916 0.462 7.041 8.390 -0.3803 -0.2624 -0.7749 + 2633TIP3 OH229917 1.443 0.999 2.511 -0.3998 0.2697 -0.1098 + 2633TIP3 H129918 1.400 1.072 2.467 0.0101 -0.0286 -1.0556 + 2633TIP3 H229919 1.373 0.954 2.558 -1.0346 0.1127 -1.1631 + 2634TIP3 OH229920 3.893 2.224 8.987 -0.5366 -0.0241 0.4634 + 2634TIP3 H129921 3.877 2.197 8.897 -0.4962 -0.7108 0.6568 + 2634TIP3 H229922 3.974 2.275 8.983 0.5019 -1.6133 0.3783 + 2635TIP3 OH229923 6.278 3.502 8.779 0.5014 -0.0544 -0.1727 + 2635TIP3 H129924 6.254 3.595 8.773 0.4628 -0.0485 0.0856 + 2635TIP3 H229925 6.348 3.492 8.714 0.6529 0.2034 -0.0510 + 2636TIP3 OH229926 3.674 7.299 7.256 -0.1581 -0.0628 0.2067 + 2636TIP3 H129927 3.634 7.377 7.293 -0.2653 -1.7081 4.0336 + 2636TIP3 H229928 3.765 7.301 7.288 -0.1855 -1.4953 0.4393 + 2637TIP3 OH229929 4.719 3.197 9.572 -0.0583 -0.2140 -0.0294 + 2637TIP3 H129930 4.731 3.211 9.478 -1.9221 -1.0905 -0.4506 + 2637TIP3 H229931 4.756 3.111 9.589 1.9620 0.6916 0.4641 + 2638TIP3 OH229932 4.117 1.707 1.594 -0.1619 -0.0296 0.4552 + 2638TIP3 H129933 4.038 1.732 1.642 -1.2712 -1.8684 -0.2936 + 2638TIP3 H229934 4.165 1.789 1.582 -0.8532 0.7903 2.8397 + 2639TIP3 OH229935 1.729 6.202 6.468 -0.6642 0.1389 -0.5992 + 2639TIP3 H129936 1.714 6.124 6.521 0.2386 2.0119 2.7557 + 2639TIP3 H229937 1.823 6.220 6.478 -1.0678 2.3263 -0.1205 + 2640TIP3 OH229938 0.695 0.165 2.335 0.0799 0.0706 -0.5350 + 2640TIP3 H129939 0.713 0.140 2.245 0.6403 0.5327 -0.5566 + 2640TIP3 H229940 0.667 0.084 2.377 1.7900 -0.6201 -0.6212 + 2641TIP3 OH229941 6.174 6.209 8.554 -0.4426 -0.2528 0.5692 + 2641TIP3 H129942 6.187 6.263 8.476 1.0105 -0.0301 0.9503 + 2641TIP3 H229943 6.084 6.228 8.581 -0.7179 0.2308 -0.6021 + 2642TIP3 OH229944 2.069 0.187 8.375 -0.1043 -0.3419 0.6062 + 2642TIP3 H129945 2.064 0.247 8.301 0.8955 0.7091 1.3428 + 2642TIP3 H229946 2.013 0.114 8.351 -2.1954 1.3142 0.0613 + 2643TIP3 OH229947 0.061 3.752 9.928 -0.0376 -0.1484 -0.3250 + 2643TIP3 H129948 -0.033 3.763 9.917 -0.1254 -0.5737 0.0004 + 2643TIP3 H229949 0.074 3.657 9.935 0.6183 -0.2662 -2.2940 + 2644TIP3 OH229950 5.412 5.735 8.880 0.3764 -0.4198 -0.0688 + 2644TIP3 H129951 5.444 5.814 8.923 -0.9770 0.9538 -1.4872 + 2644TIP3 H229952 5.330 5.761 8.838 0.6004 -2.2097 -1.7650 + 2645TIP3 OH229953 5.079 4.428 1.390 -0.4373 0.0318 0.8171 + 2645TIP3 H129954 5.153 4.468 1.436 -0.0738 1.4415 -0.8484 + 2645TIP3 H229955 5.025 4.503 1.363 -2.1847 -0.9303 1.4660 + 2646TIP3 OH229956 3.345 5.276 9.757 -0.3916 -0.1469 0.0592 + 2646TIP3 H129957 3.337 5.283 9.662 1.5579 1.4582 -0.0547 + 2646TIP3 H229958 3.268 5.322 9.792 -0.4842 0.3147 -0.7448 + 2647TIP3 OH229959 3.648 6.529 9.380 0.4044 0.5391 0.0277 + 2647TIP3 H129960 3.626 6.538 9.473 -1.9809 0.5947 -0.4796 + 2647TIP3 H229961 3.633 6.437 9.360 0.5612 0.5966 -0.3637 + 2648TIP3 OH229962 3.157 3.763 1.609 0.7011 -0.0390 0.6126 + 2648TIP3 H129963 3.237 3.796 1.650 0.3292 1.9578 -0.1709 + 2648TIP3 H229964 3.086 3.803 1.658 0.2257 0.3555 -0.3760 + 2649TIP3 OH229965 4.263 2.201 3.314 0.4111 0.6121 0.0274 + 2649TIP3 H129966 4.175 2.163 3.320 0.8121 -0.2385 0.7650 + 2649TIP3 H229967 4.321 2.126 3.302 1.2502 0.9100 1.8010 + 2650TIP3 OH229968 0.252 3.428 1.499 0.6011 0.5897 0.4106 + 2650TIP3 H129969 0.288 3.349 1.459 -0.2774 1.5457 -2.5165 + 2650TIP3 H229970 0.244 3.407 1.592 3.2448 -1.6402 0.2424 + 2651TIP3 OH229971 0.706 3.659 2.773 -0.2997 -0.2745 -0.6447 + 2651TIP3 H129972 0.632 3.640 2.716 0.0880 0.0713 -1.2755 + 2651TIP3 H229973 0.754 3.577 2.779 -0.3355 -0.3094 -0.8289 + 2652TIP3 OH229974 4.184 6.223 7.944 0.1282 0.3964 -0.3115 + 2652TIP3 H129975 4.096 6.255 7.964 0.6119 1.2914 0.4887 + 2652TIP3 H229976 4.242 6.277 7.999 1.1413 -0.4759 -0.4939 + 2653TIP3 OH229977 5.236 4.060 7.640 -0.3657 0.2232 0.4720 + 2653TIP3 H129978 5.256 3.996 7.708 -1.7879 2.5330 3.2585 + 2653TIP3 H229979 5.164 4.112 7.676 -1.6152 1.2749 -3.0667 + 2654TIP3 OH229980 2.148 2.800 7.675 0.1703 -0.6085 -0.3849 + 2654TIP3 H129981 2.226 2.820 7.727 0.5487 -2.6328 -0.0753 + 2654TIP3 H229982 2.168 2.835 7.588 0.4120 0.9437 0.2562 + 2655TIP3 OH229983 5.501 1.084 2.771 -0.0565 0.4090 0.3787 + 2655TIP3 H129984 5.546 1.168 2.762 0.5028 -0.0088 -0.8487 + 2655TIP3 H229985 5.569 1.018 2.758 -0.7710 -0.2401 -0.1589 + 2656TIP3 OH229986 6.687 6.275 1.394 -0.3112 -0.0147 -0.9374 + 2656TIP3 H129987 6.649 6.197 1.436 2.6330 -2.1389 -1.8780 + 2656TIP3 H229988 6.642 6.349 1.434 -1.2069 -2.0868 2.1941 + 2657TIP3 OH229989 6.325 6.325 0.205 0.0877 -0.0934 -0.0030 + 2657TIP3 H129990 6.235 6.335 0.174 0.8159 1.7061 -1.7136 + 2657TIP3 H229991 6.348 6.235 0.182 -1.6130 -1.0083 1.5767 + 2658TIP3 OH229992 2.230 7.415 9.263 0.0878 -0.2065 0.3563 + 2658TIP3 H129993 2.223 7.372 9.178 -0.6774 -0.3889 0.4986 + 2658TIP3 H229994 2.222 7.508 9.244 0.4827 -0.2118 0.1712 + 2659TIP3 OH229995 3.824 6.957 7.173 -0.0674 -0.5867 -0.0458 + 2659TIP3 H129996 3.908 7.004 7.171 -0.4698 0.1789 0.2821 + 2659TIP3 H229997 3.769 7.004 7.110 -0.2305 -1.1353 -0.3204 + 2660TIP3 OH229998 0.210 2.583 8.582 0.4771 -0.7435 0.0342 + 2660TIP3 H129999 0.205 2.500 8.630 2.2508 -1.0278 -0.2226 + 2660TIP3 H230000 0.293 2.622 8.610 0.0531 0.5674 -0.4717 + 2661TIP3 OH230001 3.736 5.624 9.048 0.2856 0.0582 -0.4407 + 2661TIP3 H130002 3.651 5.606 9.089 -0.2726 0.9479 -1.1494 + 2661TIP3 H230003 3.762 5.541 9.008 0.3106 -0.5218 0.7632 + 2662TIP3 OH230004 1.143 5.487 8.621 0.2078 0.3044 -0.2793 + 2662TIP3 H130005 1.059 5.497 8.576 -0.2987 -1.1727 0.2734 + 2662TIP3 H230006 1.144 5.557 8.686 -0.4912 0.4915 -0.4611 + 2663TIP3 OH230007 4.506 1.222 2.951 -0.3780 0.5609 0.1472 + 2663TIP3 H130008 4.415 1.252 2.952 -0.2174 1.1053 -0.7927 + 2663TIP3 H230009 4.512 1.162 3.026 -1.5767 0.3006 0.0537 + 2664TIP3 OH230010 4.890 3.423 2.533 -0.2769 0.3498 0.3841 + 2664TIP3 H130011 4.884 3.505 2.582 -2.7374 0.5715 -0.1326 + 2664TIP3 H230012 4.907 3.450 2.442 2.0200 0.0576 0.6681 + 2665TIP3 OH230013 3.395 6.023 1.859 0.1268 0.1442 0.1050 + 2665TIP3 H130014 3.346 5.944 1.883 1.3364 -0.6684 0.0068 + 2665TIP3 H230015 3.378 6.035 1.766 -1.5164 1.0831 0.4897 + 2666TIP3 OH230016 0.850 2.863 9.357 0.3197 0.0708 -0.0076 + 2666TIP3 H130017 0.857 2.807 9.435 -1.9640 -2.0033 -1.1605 + 2666TIP3 H230018 0.787 2.930 9.381 -0.6661 -0.7859 -0.1512 + 2667TIP3 OH230019 6.684 7.329 9.389 0.6557 -0.2594 -0.1044 + 2667TIP3 H130020 6.599 7.373 9.387 0.3707 -0.8232 -0.9244 + 2667TIP3 H230021 6.680 7.266 9.317 1.9073 -0.0383 -0.3903 + 2668TIP3 OH230022 7.572 5.858 6.860 -0.1833 0.7611 0.0526 + 2668TIP3 H130023 7.608 5.942 6.831 1.4994 0.3289 0.7780 + 2668TIP3 H230024 7.493 5.882 6.910 -0.2158 1.8370 -0.4775 + 2669TIP3 OH230025 5.212 0.506 8.683 -0.6743 0.2613 0.2115 + 2669TIP3 H130026 5.205 0.584 8.628 -0.5952 0.9050 1.1037 + 2669TIP3 H230027 5.229 0.539 8.771 0.4378 -0.7908 0.4220 + 2670TIP3 OH230028 1.045 6.211 7.849 -0.6274 -0.1515 -0.2689 + 2670TIP3 H130029 1.008 6.215 7.938 0.1091 -0.6363 0.0719 + 2670TIP3 H230030 1.129 6.257 7.857 -0.5705 -0.1795 -0.7230 + 2671TIP3 OH230031 6.191 4.905 2.457 -1.0137 -0.2760 0.4039 + 2671TIP3 H130032 6.168 4.980 2.403 0.5806 0.5154 0.7580 + 2671TIP3 H230033 6.111 4.885 2.507 -1.1988 1.8386 1.0299 + 2672TIP3 OH230034 4.568 2.811 2.747 0.4223 -0.1040 0.0936 + 2672TIP3 H130035 4.501 2.817 2.678 0.1796 -0.1278 0.3261 + 2672TIP3 H230036 4.589 2.901 2.768 -0.3600 -0.0844 0.8148 + 2673TIP3 OH230037 0.222 2.353 2.258 -0.1112 0.6463 -0.1220 + 2673TIP3 H130038 0.314 2.335 2.243 -0.0274 0.1329 0.9229 + 2673TIP3 H230039 0.177 2.314 2.182 0.5593 1.3816 -0.9043 + 2674TIP3 OH230040 3.567 4.710 6.499 0.4410 -0.4316 0.2252 + 2674TIP3 H130041 3.584 4.798 6.532 0.1537 0.1468 -1.1050 + 2674TIP3 H230042 3.648 4.685 6.453 -0.4897 0.3958 -1.9973 + 2675TIP3 OH230043 2.740 0.343 0.975 0.3456 -0.3625 0.2562 + 2675TIP3 H130044 2.749 0.327 1.069 -3.1394 1.5611 1.0705 + 2675TIP3 H230045 2.710 0.260 0.939 -2.2050 -0.1328 1.6398 + 2676TIP3 OH230046 3.094 3.008 1.489 0.2585 -0.3570 -0.0232 + 2676TIP3 H130047 2.998 3.006 1.491 0.2327 0.3972 -0.0284 + 2676TIP3 H230048 3.120 3.003 1.581 0.2145 -0.6186 -0.0254 + 2677TIP3 OH230049 3.760 0.273 0.978 0.2663 0.0158 0.2154 + 2677TIP3 H130050 3.717 0.358 0.992 0.7274 0.1108 1.1087 + 2677TIP3 H230051 3.733 0.247 0.890 -2.6382 -0.4916 1.1459 + 2678TIP3 OH230052 2.488 2.747 2.266 -0.1223 -0.4085 -0.4945 + 2678TIP3 H130053 2.421 2.680 2.282 -1.0574 0.7979 0.8074 + 2678TIP3 H230054 2.459 2.823 2.315 1.1574 0.8378 -1.5720 + 2679TIP3 OH230055 4.236 1.946 1.606 -0.2371 0.1552 0.2793 + 2679TIP3 H130056 4.217 2.037 1.631 -1.3712 -0.1428 0.5752 + 2679TIP3 H230057 4.317 1.925 1.653 -0.6675 0.5995 1.2630 + 2680TIP3 OH230058 4.525 7.333 0.480 -0.6239 0.0670 -0.0375 + 2680TIP3 H130059 4.485 7.366 0.399 -1.5625 -1.1440 -0.1093 + 2680TIP3 H230060 4.589 7.268 0.450 1.1580 1.6705 0.1041 + 2681TIP3 OH230061 0.312 6.983 2.119 0.3601 -0.1306 0.7196 + 2681TIP3 H130062 0.395 6.937 2.103 -0.0532 -0.3039 -1.1027 + 2681TIP3 H230063 0.245 6.917 2.103 -0.1602 0.2201 1.4258 + 2682TIP3 OH230064 0.462 0.812 3.051 -0.1515 0.3170 -0.4586 + 2682TIP3 H130065 0.454 0.818 3.146 -2.0239 -2.3981 -0.3250 + 2682TIP3 H230066 0.392 0.869 3.018 -1.9509 -1.5393 -0.0312 + 2683TIP3 OH230067 6.273 1.588 1.689 0.2505 -0.6878 0.2779 + 2683TIP3 H130068 6.365 1.573 1.711 0.7761 -0.0485 -1.3309 + 2683TIP3 H230069 6.235 1.625 1.768 1.7005 0.2946 0.5589 + 2684TIP3 OH230070 5.965 2.856 2.121 -0.2770 0.0516 0.0566 + 2684TIP3 H130071 5.987 2.949 2.118 -0.4422 0.0788 -0.2643 + 2684TIP3 H230072 5.877 2.853 2.159 0.2687 -0.0605 1.3865 + 2685TIP3 OH230073 6.783 3.825 8.220 0.7519 -0.2077 0.0102 + 2685TIP3 H130074 6.728 3.748 8.207 -0.2691 0.6435 -0.8937 + 2685TIP3 H230075 6.825 3.840 8.136 -1.0316 1.6677 -0.6257 + 2686TIP3 OH230076 4.582 2.954 8.287 -0.1701 0.0064 -0.3235 + 2686TIP3 H130077 4.500 2.998 8.306 0.2450 0.4347 0.5143 + 2686TIP3 H230078 4.585 2.949 8.191 -1.0060 0.2772 -0.3725 + 2687TIP3 OH230079 5.648 6.214 9.725 -0.7356 0.3147 0.1864 + 2687TIP3 H130080 5.724 6.204 9.782 -1.2345 -1.6504 0.5517 + 2687TIP3 H230081 5.592 6.277 9.771 -0.0713 0.5444 0.7027 + 2688TIP3 OH230082 2.835 6.015 2.341 0.3009 0.2662 -0.0076 + 2688TIP3 H130083 2.923 5.979 2.351 -0.2016 -0.5420 2.0622 + 2688TIP3 H230084 2.776 5.940 2.358 -0.8042 0.7454 -1.5079 + 2689TIP3 OH230085 1.392 5.342 0.771 -0.2020 -0.3628 0.6374 + 2689TIP3 H130086 1.381 5.314 0.862 1.1396 -0.9990 0.6246 + 2689TIP3 H230087 1.477 5.385 0.769 0.8146 -2.2484 -0.7176 + 2690TIP3 OH230088 3.201 2.059 9.078 0.0988 0.8825 -0.3197 + 2690TIP3 H130089 3.162 1.976 9.104 0.2619 1.2958 1.4193 + 2690TIP3 H230090 3.161 2.080 8.994 -0.1675 -0.7916 -0.6451 + 2691TIP3 OH230091 1.888 0.032 7.683 0.5586 0.1649 -0.8410 + 2691TIP3 H130092 1.939 -0.042 7.714 0.4211 -1.0936 -3.3411 + 2691TIP3 H230093 1.797 0.007 7.700 0.5692 0.6023 -0.0703 + 2692TIP3 OH230094 2.762 2.698 7.323 -0.4162 -0.3697 -0.5596 + 2692TIP3 H130095 2.771 2.603 7.318 2.4037 -0.1293 -2.2159 + 2692TIP3 H230096 2.819 2.724 7.395 0.6051 0.1721 -1.5224 + 2693TIP3 OH230097 7.312 2.461 8.290 -0.3028 0.5256 0.2353 + 2693TIP3 H130098 7.328 2.372 8.322 1.8411 1.2233 1.3039 + 2693TIP3 H230099 7.234 2.490 8.337 0.3402 0.0075 1.6674 + 2694TIP3 OH230100 4.410 6.932 1.098 0.2247 0.5046 -0.5370 + 2694TIP3 H130101 4.338 6.882 1.137 2.2759 -0.7111 1.9667 + 2694TIP3 H230102 4.397 7.021 1.131 0.9908 -0.1619 1.7143 + 2695TIP3 OH230103 6.114 4.154 6.716 -0.1858 0.4716 -0.1299 + 2695TIP3 H130104 6.208 4.170 6.710 -0.0566 -0.4985 -1.0871 + 2695TIP3 H230105 6.107 4.059 6.728 -1.0725 -0.0861 -3.7698 + 2696TIP3 OH230106 1.355 0.961 9.403 -0.1344 -0.3352 -0.3211 + 2696TIP3 H130107 1.432 1.010 9.433 -0.6673 0.2575 0.0945 + 2696TIP3 H230108 1.365 0.874 9.442 -0.1691 0.0419 0.5389 + 2697TIP3 OH230109 0.633 5.571 2.727 -0.3343 0.6283 0.2042 + 2697TIP3 H130110 0.537 5.571 2.729 -0.3163 0.0273 1.0803 + 2697TIP3 H230111 0.657 5.663 2.742 -0.7861 1.1255 -1.8092 + 2698TIP3 OH230112 2.559 3.054 0.470 -0.1931 0.1285 0.5414 + 2698TIP3 H130113 2.529 3.095 0.389 0.1504 -0.2158 0.2352 + 2698TIP3 H230114 2.486 2.997 0.497 -0.1496 -0.0662 0.2517 + 2699TIP3 OH230115 5.361 1.051 9.053 0.3270 -0.3377 -0.2756 + 2699TIP3 H130116 5.321 1.055 9.140 -1.5907 1.3134 -1.1312 + 2699TIP3 H230117 5.286 1.045 8.992 1.0914 3.7593 -2.0217 + 2700TIP3 OH230118 6.186 7.335 3.742 0.1521 0.4518 0.0452 + 2700TIP3 H130119 6.273 7.296 3.733 0.5511 1.5095 -0.9707 + 2700TIP3 H230120 6.186 7.373 3.830 -0.1539 -1.5273 0.9585 + 2701TIP3 OH230121 0.850 4.829 9.728 0.9599 -0.5056 0.6392 + 2701TIP3 H130122 0.944 4.820 9.745 1.0870 -1.2857 -0.3900 + 2701TIP3 H230123 0.814 4.742 9.748 0.5349 -0.3580 0.5292 + 2702TIP3 OH230124 1.694 4.182 1.682 -0.6528 -0.0123 -0.3901 + 2702TIP3 H130125 1.787 4.178 1.703 -0.2096 0.4561 -2.1036 + 2702TIP3 H230126 1.650 4.185 1.767 0.9532 0.9251 0.4518 + 2703TIP3 OH230127 3.400 0.375 2.441 0.0412 0.1439 -0.0581 + 2703TIP3 H130128 3.333 0.439 2.415 -2.2829 -1.7122 1.0236 + 2703TIP3 H230129 3.394 0.372 2.537 0.8455 -0.9432 -0.0229 + 2704TIP3 OH230130 4.001 6.985 2.336 -0.5874 -0.4306 0.3216 + 2704TIP3 H130131 4.024 6.936 2.257 2.7434 0.2224 0.7238 + 2704TIP3 H230132 3.943 6.926 2.384 -1.1059 -1.6495 -1.6802 + 2705TIP3 OH230133 7.421 4.508 2.410 -0.4256 -0.1936 0.5527 + 2705TIP3 H130134 7.400 4.514 2.503 0.2798 -1.8444 0.8570 + 2705TIP3 H230135 7.453 4.418 2.398 0.8311 0.4169 -1.0146 + 2706TIP3 OH230136 0.433 1.473 0.360 -0.0037 0.2452 -0.1737 + 2706TIP3 H130137 0.431 1.512 0.448 -1.0067 -0.3241 0.0718 + 2706TIP3 H230138 0.369 1.402 0.364 -1.0316 1.0307 -1.7452 + 2707TIP3 OH230139 4.645 3.447 9.784 0.0194 0.2233 -0.4131 + 2707TIP3 H130140 4.592 3.524 9.763 1.2585 1.0735 -0.5105 + 2707TIP3 H230141 4.702 3.476 9.855 -0.8382 -1.2088 0.9255 + 2708TIP3 OH230142 5.513 5.027 0.884 -0.6943 -0.2932 0.1172 + 2708TIP3 H130143 5.472 4.982 0.810 -1.1620 0.3262 -0.0129 + 2708TIP3 H230144 5.441 5.074 0.926 0.0508 2.0148 -0.9701 + 2709TIP3 OH230145 3.267 2.954 0.665 -0.7929 0.0257 0.4433 + 2709TIP3 H130146 3.205 3.023 0.689 0.3410 1.3087 -0.2075 + 2709TIP3 H230147 3.269 2.956 0.570 -1.0754 -1.2258 0.4032 + 2710TIP3 OH230148 2.620 5.577 0.077 -0.3648 0.2836 -0.1034 + 2710TIP3 H130149 2.587 5.507 0.133 -2.8805 0.5296 -1.1830 + 2710TIP3 H230150 2.573 5.655 0.105 0.5755 1.0380 -0.5715 + 2711TIP3 OH230151 0.893 6.289 9.231 0.3910 0.1283 -0.0570 + 2711TIP3 H130152 0.867 6.226 9.298 -1.6458 2.3706 1.3910 + 2711TIP3 H230153 0.915 6.368 9.279 1.4880 1.0306 -1.9178 + 2712TIP3 OH230154 3.836 3.515 2.945 -0.2967 0.7686 -0.0496 + 2712TIP3 H130155 3.742 3.529 2.960 -0.3232 1.9648 -1.1276 + 2712TIP3 H230156 3.870 3.603 2.926 0.7070 0.1246 -1.4087 + 2713TIP3 OH230157 6.714 2.950 0.112 0.3137 0.3564 0.2933 + 2713TIP3 H130158 6.797 2.915 0.077 -1.2571 -0.8042 -2.6842 + 2713TIP3 H230159 6.689 3.018 0.049 -0.5912 1.3251 1.6455 + 2714TIP3 OH230160 3.319 0.863 0.334 -0.4526 0.4402 0.5105 + 2714TIP3 H130161 3.355 0.932 0.390 -0.0345 -0.0003 0.8018 + 2714TIP3 H230162 3.339 0.892 0.245 -0.6426 0.8887 0.6098 + 2715TIP3 OH230163 0.388 6.830 7.162 0.2011 -0.5865 -0.4311 + 2715TIP3 H130164 0.428 6.754 7.120 -0.1844 -1.3097 0.4679 + 2715TIP3 H230165 0.310 6.795 7.205 2.2216 -0.6483 3.6919 + 2716TIP3 OH230166 2.647 6.939 2.417 -0.2528 -0.1390 0.2546 + 2716TIP3 H130167 2.570 6.886 2.395 -1.3260 2.1856 -2.1719 + 2716TIP3 H230168 2.619 6.990 2.492 0.0089 -1.3442 1.2068 + 2717TIP3 OH230169 2.845 5.044 9.789 0.5143 -0.5607 0.1863 + 2717TIP3 H130170 2.892 5.061 9.871 1.3448 -0.0544 -0.3803 + 2717TIP3 H230171 2.911 5.053 9.721 -0.5111 0.8098 -0.6920 + 2718TIP3 OH230172 6.591 4.646 0.017 -0.3362 -0.4965 -0.0860 + 2718TIP3 H130173 6.550 4.714 -0.037 -0.1074 1.1942 1.7353 + 2718TIP3 H230174 6.678 4.681 0.037 -0.5435 -0.8686 1.6426 + 2719TIP3 OH230175 5.960 3.474 1.949 0.5021 -0.3780 0.0048 + 2719TIP3 H130176 5.931 3.549 1.897 -1.5558 0.1474 1.7934 + 2719TIP3 H230177 6.027 3.433 1.895 0.5769 1.8197 -1.7368 + 2720TIP3 OH230178 5.483 7.355 0.779 -0.1585 0.6987 0.0636 + 2720TIP3 H130179 5.459 7.262 0.776 -0.1643 0.6914 0.2968 + 2720TIP3 H230180 5.445 7.392 0.700 2.8271 -0.1759 -1.9599 + 2721TIP3 OH230181 0.207 0.638 7.663 -0.0595 -0.0905 -0.3877 + 2721TIP3 H130182 0.263 0.713 7.646 0.2322 -0.3566 -0.6085 + 2721TIP3 H230183 0.237 0.570 7.602 0.6879 -0.8988 0.8505 + 2722TIP3 OH230184 2.873 1.436 7.390 0.0799 -0.3949 0.2436 + 2722TIP3 H130185 2.829 1.359 7.426 2.5997 -1.2973 1.6059 + 2722TIP3 H230186 2.955 1.442 7.438 1.5538 1.1088 -2.2307 + 2723TIP3 OH230187 1.374 7.432 8.564 -0.5483 -0.3807 0.1683 + 2723TIP3 H130188 1.357 7.399 8.652 1.7044 -1.8257 0.1441 + 2723TIP3 H230189 1.353 7.526 8.569 -0.3685 -0.4109 2.2800 + 2724TIP3 OH230190 6.219 7.090 7.900 0.4322 0.1317 -0.4396 + 2724TIP3 H130191 6.315 7.091 7.900 0.4356 0.3032 0.2150 + 2724TIP3 H230192 6.194 7.182 7.909 0.1506 0.5308 -3.8107 + 2725TIP3 OH230193 3.431 0.491 8.472 0.1497 -0.1257 -0.0719 + 2725TIP3 H130194 3.358 0.430 8.479 -0.9515 1.0735 -0.6368 + 2725TIP3 H230195 3.433 0.517 8.380 1.0913 0.1099 -0.0001 + 2726TIP3 OH230196 0.588 3.734 7.625 -0.3072 -0.2823 0.1543 + 2726TIP3 H130197 0.649 3.808 7.618 -0.0116 -0.6548 -1.4542 + 2726TIP3 H230198 0.641 3.663 7.661 -0.7457 0.4096 2.3315 + 2727TIP3 OH230199 7.182 1.056 0.820 -0.5453 -0.3430 -0.4667 + 2727TIP3 H130200 7.158 1.147 0.808 -1.5395 -0.4383 0.6123 + 2727TIP3 H230201 7.100 1.008 0.813 0.0678 -1.2697 -1.8185 + 2728TIP3 OH230202 3.411 5.427 7.141 0.0728 -0.8772 0.1354 + 2728TIP3 H130203 3.361 5.347 7.126 0.4636 -1.5802 2.1951 + 2728TIP3 H230204 3.503 5.399 7.136 0.2399 -0.2132 -0.6973 + 2729TIP3 OH230205 4.812 6.580 2.391 -0.3720 -0.2821 -0.1389 + 2729TIP3 H130206 4.734 6.599 2.443 -0.5143 -0.2646 -0.3544 + 2729TIP3 H230207 4.885 6.588 2.452 -0.4906 0.2951 -0.0694 + 2730TIP3 OH230208 4.676 4.831 8.017 0.0812 0.2689 0.2071 + 2730TIP3 H130209 4.684 4.893 8.090 -0.9267 0.5888 0.0695 + 2730TIP3 H230210 4.682 4.885 7.939 1.0802 -0.0656 0.0427 + 2731TIP3 OH230211 4.700 6.003 8.745 0.1475 0.1360 -0.5893 + 2731TIP3 H130212 4.715 5.932 8.806 0.4456 0.7998 0.1308 + 2731TIP3 H230213 4.764 6.070 8.771 -0.0632 0.6268 -1.3069 + 2732TIP3 OH230214 5.860 4.966 7.338 -0.3233 0.6365 -0.6330 + 2732TIP3 H130215 5.845 4.959 7.244 2.1017 -2.0067 -0.9666 + 2732TIP3 H230216 5.794 4.909 7.377 1.2877 -1.7457 -1.1721 + 2733TIP3 OH230217 0.293 0.001 8.928 -0.3466 0.6268 -0.4472 + 2733TIP3 H130218 0.246 -0.077 8.958 -0.8117 1.6497 1.6287 + 2733TIP3 H230219 0.386 -0.021 8.941 -0.4306 0.1185 -0.6715 + 2734TIP3 OH230220 3.788 1.098 7.352 0.2934 0.2926 0.0641 + 2734TIP3 H130221 3.841 1.177 7.357 -0.2911 0.8060 -1.3281 + 2734TIP3 H230222 3.728 1.114 7.279 -0.7810 -0.8667 0.6558 + 2735TIP3 OH230223 1.025 2.609 2.751 -0.1563 -0.1742 -0.2808 + 2735TIP3 H130224 1.098 2.551 2.773 -0.0036 0.1965 0.1911 + 2735TIP3 H230225 0.949 2.551 2.749 0.0795 -0.4836 -0.3242 + 2736TIP3 OH230226 2.637 6.156 1.800 -0.4727 0.3942 0.1409 + 2736TIP3 H130227 2.687 6.075 1.788 -3.2426 -1.6941 1.5287 + 2736TIP3 H230228 2.685 6.205 1.866 0.7936 -0.5430 -0.0603 + 2737TIP3 OH230229 1.522 2.443 0.289 0.0691 0.5644 -0.0970 + 2737TIP3 H130230 1.584 2.421 0.219 -1.0568 0.3313 -1.0573 + 2737TIP3 H230231 1.436 2.425 0.251 -0.5646 0.1460 1.4631 + 2738TIP3 OH230232 5.716 0.111 0.626 0.0807 -0.2125 -0.2086 + 2738TIP3 H130233 5.723 0.020 0.656 -0.3105 -0.4880 -0.9383 + 2738TIP3 H230234 5.802 0.149 0.643 0.0132 -0.4838 0.8372 + 2739TIP3 OH230235 4.593 4.951 0.064 0.0397 0.5966 0.3173 + 2739TIP3 H130236 4.680 4.977 0.094 -0.5542 1.0308 1.7437 + 2739TIP3 H230237 4.569 5.017 -0.002 0.6700 0.6233 0.1088 + 2740TIP3 OH230238 4.469 3.805 1.255 -0.0439 -0.4631 0.6504 + 2740TIP3 H130239 4.502 3.891 1.230 0.9980 -1.0048 0.0983 + 2740TIP3 H230240 4.509 3.745 1.193 -1.7461 -1.2197 0.2423 + 2741TIP3 OH230241 0.618 4.918 0.139 -0.2628 -0.0652 0.2408 + 2741TIP3 H130242 0.663 4.873 0.067 1.3831 -3.1055 2.9481 + 2741TIP3 H230243 0.535 4.872 0.148 -1.9581 2.3597 -1.5444 + 2742TIP3 OH230244 6.636 6.353 8.833 -0.0129 -0.2380 0.5233 + 2742TIP3 H130245 6.691 6.430 8.846 -0.5931 0.2371 0.1743 + 2742TIP3 H230246 6.681 6.303 8.764 -0.1701 0.2861 0.0414 + 2743TIP3 OH230247 0.723 2.873 2.854 0.5290 0.3560 -0.6622 + 2743TIP3 H130248 0.809 2.894 2.890 0.4867 1.0585 -0.9441 + 2743TIP3 H230249 0.687 2.807 2.912 1.5192 -0.4038 -0.8911 + 2744TIP3 OH230250 2.195 1.471 7.321 -0.2549 0.2928 0.2932 + 2744TIP3 H130251 2.185 1.494 7.228 0.9082 -0.1565 0.0452 + 2744TIP3 H230252 2.118 1.418 7.340 0.3807 -1.1389 -0.9281 + 2745TIP3 OH230253 2.540 0.375 7.592 0.1411 0.1881 0.1985 + 2745TIP3 H130254 2.468 0.315 7.570 0.6576 -2.1633 4.0611 + 2745TIP3 H230255 2.602 0.364 7.520 -0.9557 -1.9476 -0.5086 + 2746TIP3 OH230256 0.900 7.374 0.871 0.9126 0.0502 -0.4442 + 2746TIP3 H130257 0.962 7.301 0.867 0.1534 -0.6833 0.6219 + 2746TIP3 H230258 0.886 7.387 0.965 -1.1013 -0.2944 -0.6697 + 2747TIP3 OH230259 6.333 7.400 8.945 -0.0193 -0.0446 0.5270 + 2747TIP3 H130260 6.283 7.477 8.916 -0.5590 -0.7429 -0.4640 + 2747TIP3 H230261 6.291 7.374 9.027 -1.5747 -0.8071 -0.4403 + 2748TIP3 OH230262 5.196 6.283 1.706 -0.2599 -0.0119 -0.6362 + 2748TIP3 H130263 5.110 6.302 1.667 -0.3174 1.0354 -0.0424 + 2748TIP3 H230264 5.199 6.188 1.713 -0.6871 -0.1681 -2.1844 + 2749TIP3 OH230265 2.173 6.341 0.959 0.2138 0.2039 0.8892 + 2749TIP3 H130266 2.093 6.371 0.916 0.3540 0.0711 0.5308 + 2749TIP3 H230267 2.240 6.403 0.930 0.6220 -0.7706 -0.3025 + 2750TIP3 OH230268 5.469 1.953 0.417 -0.4534 -0.1491 -0.3975 + 2750TIP3 H130269 5.407 1.883 0.399 -1.3215 0.7329 -0.9407 + 2750TIP3 H230270 5.461 2.012 0.342 -1.4909 1.7557 1.1090 + 2751TIP3 OH230271 0.772 4.176 2.413 -0.2741 -0.5391 0.0644 + 2751TIP3 H130272 0.863 4.165 2.441 -0.4585 -1.0748 0.4701 + 2751TIP3 H230273 0.764 4.121 2.335 -0.1453 -0.1727 -0.2100 + 2752TIP3 OH230274 5.917 3.901 0.952 -0.2178 -0.3922 -0.3041 + 2752TIP3 H130275 5.966 3.830 0.993 2.9500 2.3723 1.2111 + 2752TIP3 H230276 5.876 3.947 1.025 -2.7118 -0.8828 -1.3049 + 2753TIP3 OH230277 7.298 5.857 3.077 0.0915 -0.4359 -0.7810 + 2753TIP3 H130278 7.232 5.788 3.070 1.2758 -2.3540 3.4925 + 2753TIP3 H230279 7.381 5.814 3.057 0.5868 0.5192 -0.8466 + 2754TIP3 OH230280 4.422 2.485 2.301 0.1626 0.3988 -0.0562 + 2754TIP3 H130281 4.478 2.425 2.350 -0.3066 0.3486 0.4235 + 2754TIP3 H230282 4.334 2.450 2.310 -0.0870 1.0263 0.0278 + 2755TIP3 OH230283 1.869 5.926 6.716 -0.6628 -0.2093 -0.1374 + 2755TIP3 H130284 1.919 5.985 6.660 -1.2244 -0.2424 -0.6941 + 2755TIP3 H230285 1.933 5.861 6.746 0.1807 1.2332 1.3051 + 2756TIP3 OH230286 4.589 6.632 7.748 0.3192 0.1923 -0.2620 + 2756TIP3 H130287 4.578 6.635 7.653 0.7298 0.7245 -0.3000 + 2756TIP3 H230288 4.554 6.547 7.773 -1.7722 0.9030 -0.6217 + 2757TIP3 OH230289 3.716 1.988 2.446 -0.4584 -0.2403 -0.0668 + 2757TIP3 H130290 3.646 1.954 2.391 -0.1405 1.0063 -1.3064 + 2757TIP3 H230291 3.671 2.033 2.518 -0.9367 0.2327 -0.6517 + 2758TIP3 OH230292 4.410 3.082 8.637 -0.1468 0.7063 0.6033 + 2758TIP3 H130293 4.418 3.100 8.543 -0.0635 -1.1845 0.2079 + 2758TIP3 H230294 4.327 3.124 8.663 0.0405 1.6018 -0.2026 + 2759TIP3 OH230295 5.753 6.387 1.788 -0.5269 -0.0417 0.0847 + 2759TIP3 H130296 5.660 6.364 1.794 -0.9482 0.9784 -1.7465 + 2759TIP3 H230297 5.799 6.307 1.814 -1.8866 -0.4836 1.2982 + 2760TIP3 OH230298 5.101 5.329 2.481 -0.4912 0.0758 -0.5580 + 2760TIP3 H130299 5.046 5.405 2.460 0.5106 1.4897 1.5018 + 2760TIP3 H230300 5.047 5.275 2.537 -0.1752 0.9719 0.6600 + 2761TIP3 OH230301 7.494 6.796 1.897 -0.3121 -0.3318 -0.2500 + 2761TIP3 H130302 7.506 6.716 1.948 -0.6770 -1.4278 -1.8176 + 2761TIP3 H230303 7.574 6.847 1.912 0.6434 -1.7267 -0.4832 + 2762TIP3 OH230304 2.123 0.830 7.450 0.2199 0.5969 0.0912 + 2762TIP3 H130305 2.099 0.917 7.415 0.6833 0.6370 -0.1375 + 2762TIP3 H230306 2.124 0.773 7.373 0.0692 0.4227 0.2191 + 2763TIP3 OH230307 3.269 1.310 8.583 -0.2902 -0.6261 -0.0275 + 2763TIP3 H130308 3.317 1.236 8.545 -1.3241 -0.4914 -1.6669 + 2763TIP3 H230309 3.188 1.271 8.616 0.3382 -0.6401 1.5712 + 2764TIP3 OH230310 4.251 1.655 9.877 -0.0164 -0.5253 0.2693 + 2764TIP3 H130311 4.268 1.589 9.810 0.7299 0.0634 -0.1184 + 2764TIP3 H230312 4.308 1.728 9.856 0.1439 -0.2746 1.4716 + 2765TIP3 OH230313 6.231 4.200 1.438 -0.1755 0.3026 0.2958 + 2765TIP3 H130314 6.191 4.182 1.523 -0.3093 -0.7441 0.0206 + 2765TIP3 H230315 6.183 4.145 1.376 -0.6017 1.6228 -0.5971 + 2766TIP3 OH230316 1.848 5.342 1.926 -0.1738 0.2636 0.2255 + 2766TIP3 H130317 1.822 5.265 1.978 1.3409 0.2451 1.0213 + 2766TIP3 H230318 1.944 5.342 1.931 -0.0532 0.9997 -1.5468 + 2767TIP3 OH230319 3.289 1.478 2.205 -0.0418 -0.2097 -0.5428 + 2767TIP3 H130320 3.307 1.398 2.254 3.7229 0.1149 -1.0799 + 2767TIP3 H230321 3.311 1.457 2.115 -1.3371 0.7992 -1.1240 + 2768TIP3 OH230322 2.613 4.252 8.207 -0.0102 -0.0352 0.9351 + 2768TIP3 H130323 2.524 4.272 8.179 0.1061 -0.6486 0.1038 + 2768TIP3 H230324 2.669 4.303 8.148 0.2044 -0.0608 1.1127 + 2769TIP3 OH230325 4.833 7.370 8.805 -0.4852 0.3501 -0.1228 + 2769TIP3 H130326 4.853 7.444 8.747 -2.3284 -0.7519 -2.3492 + 2769TIP3 H230327 4.918 7.331 8.825 0.3147 1.5771 -0.9907 + 2770TIP3 OH230328 6.034 5.150 7.761 -0.3682 -0.3364 -0.5665 + 2770TIP3 H130329 6.002 5.092 7.831 1.2062 0.2498 0.7135 + 2770TIP3 H230330 5.978 5.227 7.766 1.4029 0.9160 2.0034 + 2771TIP3 OH230331 2.272 4.539 7.956 0.1695 -0.3410 -0.0000 + 2771TIP3 H130332 2.326 4.601 7.906 -0.5265 0.4991 0.2524 + 2771TIP3 H230333 2.214 4.500 7.890 1.2979 -1.5153 -0.3322 + 2772TIP3 OH230334 1.860 1.177 1.739 -0.4792 0.5255 -0.4289 + 2772TIP3 H130335 1.860 1.133 1.824 -1.2737 -0.5845 -0.9862 + 2772TIP3 H230336 1.914 1.255 1.753 2.8026 -1.6429 0.0410 + 2773TIP3 OH230337 2.187 4.385 2.005 0.1565 0.3395 -0.3278 + 2773TIP3 H130338 2.112 4.430 2.045 -2.2619 -0.7946 -3.1682 + 2773TIP3 H230339 2.162 4.293 2.003 2.2162 -0.2761 -0.3193 + 2774TIP3 OH230340 3.924 4.503 0.599 0.1736 0.3071 -0.1748 + 2774TIP3 H130341 3.987 4.432 0.591 -0.3637 -0.1136 -0.8045 + 2774TIP3 H230342 3.906 4.509 0.693 1.4694 0.7304 0.0709 + 2775TIP3 OH230343 3.079 6.734 0.436 -0.8209 -0.1254 -0.1043 + 2775TIP3 H130344 3.021 6.659 0.421 0.0731 -0.8740 0.0474 + 2775TIP3 H230345 3.060 6.794 0.364 -1.7493 -0.3717 -0.0745 + 2776TIP3 OH230346 4.386 3.283 2.077 0.0302 -0.2552 0.2732 + 2776TIP3 H130347 4.322 3.354 2.083 0.5938 0.3284 -0.4247 + 2776TIP3 H230348 4.382 3.254 1.986 0.5134 -0.4517 0.3089 + 2777TIP3 OH230349 2.279 6.098 9.152 0.4033 0.2172 -0.1879 + 2777TIP3 H130350 2.332 6.154 9.209 1.2991 -0.4200 -0.3637 + 2777TIP3 H230351 2.315 6.011 9.165 -1.0270 -0.3515 0.1480 + 2778TIP3 OH230352 5.946 3.179 8.893 0.2107 -0.0830 0.2812 + 2778TIP3 H130353 5.999 3.102 8.914 0.0355 0.0389 1.2098 + 2778TIP3 H230354 5.964 3.195 8.801 -1.1882 -2.3560 -0.4780 + 2779TIP3 OH230355 6.820 2.834 6.620 -0.2581 0.9638 0.0660 + 2779TIP3 H130356 6.901 2.798 6.654 0.4181 0.6748 -1.7242 + 2779TIP3 H230357 6.764 2.758 6.604 0.2362 0.8689 -1.3841 + 2780TIP3 OH230358 1.339 5.893 8.793 -0.0295 -0.2878 -0.6591 + 2780TIP3 H130359 1.266 5.918 8.736 -2.5547 -0.0017 2.3951 + 2780TIP3 H230360 1.331 5.798 8.801 -1.1540 -0.1126 0.8561 + 2781TIP3 OH230361 2.079 1.434 7.793 -0.6280 0.4080 0.0345 + 2781TIP3 H130362 2.110 1.494 7.725 0.1572 -0.1728 -0.1214 + 2781TIP3 H230363 2.099 1.479 7.875 -1.0469 0.8497 -0.1018 + 2782TIP3 OH230364 0.778 5.317 9.632 -0.0741 0.1512 -0.2342 + 2782TIP3 H130365 0.748 5.330 9.722 -0.6301 -1.6828 -0.1138 + 2782TIP3 H230366 0.839 5.244 9.637 -1.6175 -1.3273 -1.5562 + 2783TIP3 OH230367 0.116 2.331 2.962 0.1190 -0.0037 0.3184 + 2783TIP3 H130368 0.065 2.389 2.906 0.8168 -0.0031 -0.3213 + 2783TIP3 H230369 0.089 2.355 3.051 -2.5701 -1.4507 -0.0200 + 2784TIP3 OH230370 0.054 4.037 1.651 -0.0621 -0.1878 -0.3421 + 2784TIP3 H130371 0.059 4.088 1.571 2.0096 0.5159 0.1735 + 2784TIP3 H230372 0.092 3.952 1.627 0.2781 -0.0783 -0.2035 + 2785TIP3 OH230373 1.606 7.109 8.204 -1.0126 0.0179 0.4785 + 2785TIP3 H130374 1.633 7.173 8.138 -1.7845 0.7634 0.8687 + 2785TIP3 H230375 1.597 7.027 8.155 0.6471 0.0176 0.1027 + 2786TIP3 OH230376 7.506 7.176 1.857 -0.0314 0.0454 0.1807 + 2786TIP3 H130377 7.440 7.171 1.788 0.5826 -1.4125 -0.3244 + 2786TIP3 H230378 7.494 7.263 1.895 -1.0148 0.5057 -1.1231 + 2787TIP3 OH230379 3.858 5.862 9.046 0.7413 0.4365 -0.2855 + 2787TIP3 H130380 3.946 5.824 9.036 0.1844 -0.6614 -1.1401 + 2787TIP3 H230381 3.799 5.788 9.039 -0.2598 1.1096 0.7121 + 2788TIP3 OH230382 3.611 0.222 8.618 -1.0362 -0.1298 -0.3102 + 2788TIP3 H130383 3.549 0.251 8.551 -1.0532 -1.2094 -0.7779 + 2788TIP3 H230384 3.667 0.159 8.573 0.6030 1.0163 0.0255 + 2789TIP3 OH230385 2.625 5.562 0.873 -0.3578 -0.6175 0.4518 + 2789TIP3 H130386 2.690 5.495 0.849 1.5240 0.7109 1.5287 + 2789TIP3 H230387 2.542 5.515 0.876 0.4577 -2.3475 -1.3071 + 2790TIP3 OH230388 2.083 4.786 9.742 -0.2854 -0.6188 -0.6658 + 2790TIP3 H130389 2.086 4.804 9.648 -0.5272 1.7144 -0.2735 + 2790TIP3 H230390 2.156 4.836 9.778 1.5186 -3.6198 0.1449 + 2791TIP3 OH230391 4.944 4.701 8.288 0.0286 -0.1048 0.3935 + 2791TIP3 H130392 4.877 4.636 8.307 1.0363 -1.1667 0.3845 + 2791TIP3 H230393 4.933 4.720 8.195 -0.7378 0.2949 0.5596 + 2792TIP3 OH230394 2.761 3.702 0.402 -0.3231 -0.4427 0.9106 + 2792TIP3 H130395 2.728 3.776 0.352 -0.4133 -2.1464 -1.7486 + 2792TIP3 H230396 2.839 3.674 0.354 -1.9705 -3.8774 -0.0610 + 2793TIP3 OH230397 4.659 1.317 7.960 -0.4821 0.0502 -0.4102 + 2793TIP3 H130398 4.671 1.305 7.865 0.1313 -1.5954 -0.1612 + 2793TIP3 H230399 4.590 1.254 7.983 0.6148 -0.8606 0.4999 + 2794TIP3 OH230400 2.620 0.847 7.298 0.0418 0.7605 0.1152 + 2794TIP3 H130401 2.551 0.911 7.316 -1.1379 -0.6941 1.0268 + 2794TIP3 H230402 2.595 0.808 7.215 0.0587 0.5987 0.1864 + 2795TIP3 OH230403 3.745 2.659 1.802 0.4927 -0.0440 -0.2243 + 2795TIP3 H130404 3.835 2.646 1.832 -0.0833 -1.0387 1.1930 + 2795TIP3 H230405 3.707 2.720 1.865 0.1301 0.2744 -0.7431 + 2796TIP3 OH230406 5.169 5.934 1.999 -0.3123 -0.4513 0.7377 + 2796TIP3 H130407 5.165 5.999 2.070 1.3749 1.2667 -0.6314 + 2796TIP3 H230408 5.200 5.854 2.042 1.5018 0.7734 1.8798 + 2797TIP3 OH230409 4.819 5.288 7.572 -0.4853 -0.0659 -0.0359 + 2797TIP3 H130410 4.840 5.223 7.639 1.4144 2.2041 1.7324 + 2797TIP3 H230411 4.869 5.260 7.495 -1.5868 -1.9257 -0.1396 + 2798TIP3 OH230412 4.376 3.059 1.149 -0.3976 0.0825 0.2086 + 2798TIP3 H130413 4.282 3.070 1.135 -0.4335 0.8678 1.0690 + 2798TIP3 H230414 4.391 2.965 1.133 -1.8990 -0.7951 3.1732 + 2799TIP3 OH230415 0.752 5.651 2.106 0.2898 -0.5615 0.1715 + 2799TIP3 H130416 0.799 5.691 2.032 -0.4046 0.6587 0.3597 + 2799TIP3 H230417 0.819 5.637 2.173 -0.0250 5.5114 2.3470 + 2800TIP3 OH230418 6.772 4.711 0.685 0.0896 -0.3379 0.4979 + 2800TIP3 H130419 6.771 4.805 0.670 -0.9148 -0.3929 0.0805 + 2800TIP3 H230420 6.775 4.701 0.780 -1.1234 0.1572 0.6138 + 2801TIP3 OH230421 4.746 0.728 2.894 0.6779 0.2416 -0.3888 + 2801TIP3 H130422 4.771 0.662 2.959 2.0803 1.9658 0.9177 + 2801TIP3 H230423 4.682 0.784 2.939 0.6191 0.6538 -0.9687 + 2802TIP3 OH230424 4.055 1.340 1.469 0.2598 -0.1188 0.3909 + 2802TIP3 H130425 4.063 1.375 1.380 -0.3042 0.2603 0.4848 + 2802TIP3 H230426 4.145 1.326 1.497 0.4588 0.2232 -0.0597 + 2803TIP3 OH230427 5.853 3.195 9.140 0.0112 -0.1900 -0.0269 + 2803TIP3 H130428 5.865 3.167 9.049 2.2829 1.8335 -0.4595 + 2803TIP3 H230429 5.767 3.236 9.142 1.1195 2.5131 -2.1437 + 2804TIP3 OH230430 5.087 6.517 0.948 0.0680 0.0569 -0.2308 + 2804TIP3 H130431 5.075 6.448 0.884 0.5000 -1.5123 1.3121 + 2804TIP3 H230432 5.126 6.589 0.898 -1.8962 -0.1426 -2.2119 + 2805TIP3 OH230433 2.062 2.817 7.115 -0.6932 -0.1026 -0.4370 + 2805TIP3 H130434 2.122 2.873 7.067 1.7881 -2.6646 -0.5952 + 2805TIP3 H230435 2.006 2.778 7.047 -0.5670 0.0518 -0.6292 + 2806TIP3 OH230436 5.890 6.800 9.236 -0.4422 -1.0251 -0.2912 + 2806TIP3 H130437 5.814 6.838 9.279 -2.6519 -3.4235 -1.8110 + 2806TIP3 H230438 5.906 6.718 9.283 1.7450 -0.2611 0.4466 + 2807TIP3 OH230439 5.567 3.762 8.097 0.1827 1.1380 0.6802 + 2807TIP3 H130440 5.581 3.853 8.124 -0.4769 1.9576 -1.5276 + 2807TIP3 H230441 5.479 3.762 8.059 0.6804 -0.1029 -0.5577 + 2808TIP3 OH230442 4.110 0.301 1.177 -0.1543 -0.3774 -0.5282 + 2808TIP3 H130443 4.179 0.277 1.239 -0.4479 -1.4448 -0.5970 + 2808TIP3 H230444 4.150 0.288 1.091 -0.3753 -0.8329 -0.5663 + 2809TIP3 OH230445 5.874 7.139 8.079 0.6546 0.0387 -0.4571 + 2809TIP3 H130446 5.892 7.215 8.023 0.8722 0.0027 -0.4355 + 2809TIP3 H230447 5.784 7.114 8.057 0.3763 0.6567 -0.0532 + 2810TIP3 OH230448 6.012 3.320 2.695 -0.6079 0.3172 -0.0650 + 2810TIP3 H130449 6.098 3.347 2.728 -1.7540 -0.4977 4.2021 + 2810TIP3 H230450 5.960 3.401 2.695 -0.1172 0.6713 -1.9259 + 2811TIP3 OH230451 3.637 1.881 7.706 -0.4479 0.4703 0.6880 + 2811TIP3 H130452 3.647 1.872 7.801 1.3003 -2.9344 0.3437 + 2811TIP3 H230453 3.725 1.901 7.675 -0.7837 0.4381 -0.2978 + 2812TIP3 OH230454 2.860 1.680 1.888 0.1320 0.0971 -0.1236 + 2812TIP3 H130455 2.924 1.681 1.960 0.5708 -0.3902 -0.5070 + 2812TIP3 H230456 2.811 1.599 1.901 -0.5378 0.5523 0.2708 + 2813TIP3 OH230457 7.410 1.198 0.749 -0.0545 0.1077 0.0234 + 2813TIP3 H130458 7.372 1.110 0.749 0.3780 -0.1185 1.6037 + 2813TIP3 H230459 7.504 1.183 0.760 -0.0134 0.7536 0.6368 + 2814TIP3 OH230460 6.522 3.301 1.668 -0.1785 -0.2358 -0.2098 + 2814TIP3 H130461 6.563 3.216 1.681 -0.5286 -0.2293 1.1320 + 2814TIP3 H230462 6.435 3.280 1.632 -0.0224 -0.4125 -0.4801 + 2815TIP3 OH230463 3.126 3.240 7.713 -0.3331 -0.7255 -0.1804 + 2815TIP3 H130464 3.179 3.290 7.650 -2.3118 -0.1406 -1.4858 + 2815TIP3 H230465 3.073 3.182 7.658 -1.7599 -0.5720 0.9828 + 2816TIP3 OH230466 1.200 2.501 1.189 0.1832 0.6613 -0.4808 + 2816TIP3 H130467 1.174 2.569 1.127 1.1242 1.5737 0.0961 + 2816TIP3 H230468 1.201 2.546 1.274 1.3166 0.0583 -0.1647 + 2817TIP3 OH230469 2.120 2.973 0.180 0.0456 -0.5790 0.1231 + 2817TIP3 H130470 2.188 3.012 0.125 -0.1871 -0.4322 -0.0626 + 2817TIP3 H230471 2.102 2.889 0.139 -1.2092 0.1615 -0.9374 + 2818TIP3 OH230472 0.762 3.724 1.100 0.1388 -0.2562 0.1856 + 2818TIP3 H130473 0.707 3.768 1.165 1.7219 0.7583 0.8904 + 2818TIP3 H230474 0.707 3.722 1.021 -1.0621 0.3333 0.9722 + 2819TIP3 OH230475 0.849 0.647 7.745 -0.2318 -0.2479 0.1240 + 2819TIP3 H130476 0.775 0.707 7.751 -0.8290 -1.1233 3.1996 + 2819TIP3 H230477 0.926 0.701 7.764 -0.3564 0.1160 -0.3602 + 2820TIP3 OH230478 1.581 6.947 7.970 0.4783 -0.5248 -0.2864 + 2820TIP3 H130479 1.676 6.959 7.964 0.1552 2.6307 -0.9244 + 2820TIP3 H230480 1.548 6.982 7.888 -1.2938 -1.2926 0.0620 + 2821TIP3 OH230481 6.273 6.325 1.509 0.0102 -0.2875 -0.0363 + 2821TIP3 H130482 6.353 6.360 1.470 0.0184 -0.7017 -0.3988 + 2821TIP3 H230483 6.231 6.276 1.438 -0.7876 0.2902 0.0246 + 2822TIP3 OH230484 3.696 5.662 7.331 0.1359 -0.0578 -0.3304 + 2822TIP3 H130485 3.698 5.635 7.239 -1.2875 -1.2062 -0.0435 + 2822TIP3 H230486 3.769 5.614 7.371 -1.4082 -2.4301 -0.1559 + 2823TIP3 OH230487 5.168 5.577 2.847 -0.0890 0.3075 0.0810 + 2823TIP3 H130488 5.188 5.621 2.765 -0.2627 -0.7910 -0.5792 + 2823TIP3 H230489 5.253 5.548 2.881 -0.0207 0.7322 0.2729 + 2824TIP3 OH230490 0.978 4.785 0.037 0.6224 -0.1573 -0.3749 + 2824TIP3 H130491 0.957 4.692 0.044 -0.9825 0.2510 0.8096 + 2824TIP3 H230492 1.059 4.787 -0.013 1.7247 -2.2964 1.1707 + 2825TIP3 OH230493 4.888 4.028 7.373 -0.1712 -0.0309 0.6730 + 2825TIP3 H130494 4.872 3.943 7.332 1.3812 -0.4064 0.7849 + 2825TIP3 H230495 4.851 4.092 7.312 -0.5402 -0.7446 0.1386 + 2826TIP3 OH230496 3.493 3.338 6.934 -1.2224 0.0963 0.2156 + 2826TIP3 H130497 3.578 3.295 6.923 -1.6736 -0.7749 0.0573 + 2826TIP3 H230498 3.493 3.408 6.869 0.8042 2.4834 2.5413 + 2827TIP3 OH230499 6.760 6.643 7.477 0.2592 -0.3461 0.1168 + 2827TIP3 H130500 6.727 6.568 7.427 -0.4511 -0.5068 0.8026 + 2827TIP3 H230501 6.855 6.640 7.464 0.1344 -0.6772 -0.8008 + 2828TIP3 OH230502 4.547 1.620 8.260 0.5136 0.4334 0.3897 + 2828TIP3 H130503 4.559 1.637 8.166 -2.0185 0.1504 -0.0475 + 2828TIP3 H230504 4.553 1.525 8.268 0.8007 0.4623 0.5436 + 2829TIP3 OH230505 0.018 0.537 3.298 0.0120 0.0564 -0.1170 + 2829TIP3 H130506 -0.012 0.615 3.251 1.5529 1.1237 0.5500 + 2829TIP3 H230507 0.071 0.489 3.235 -0.9291 -0.4769 -0.5252 + 2830TIP3 OH230508 6.302 2.579 9.569 -0.1569 -0.6024 -0.2469 + 2830TIP3 H130509 6.337 2.549 9.486 -0.1349 -1.3092 0.0135 + 2830TIP3 H230510 6.216 2.615 9.548 1.3210 2.8444 -1.2230 + 2831TIP3 OH230511 5.780 3.086 2.787 -0.5917 0.2216 -0.2392 + 2831TIP3 H130512 5.866 3.075 2.828 -0.1994 0.4035 -0.9842 + 2831TIP3 H230513 5.793 3.159 2.726 -1.4503 0.6740 0.1075 + 2832TIP3 OH230514 2.744 1.390 0.228 0.4231 -0.0828 -0.1287 + 2832TIP3 H130515 2.760 1.448 0.303 2.1403 -1.2711 0.4986 + 2832TIP3 H230516 2.681 1.326 0.260 -0.2946 0.5166 -0.3256 + 2833TIP3 OH230517 5.369 5.176 6.990 -0.4775 -0.0788 -0.2544 + 2833TIP3 H130518 5.342 5.084 6.986 -1.4958 0.2403 -1.6719 + 2833TIP3 H230519 5.364 5.207 6.899 -0.4020 1.4372 0.2213 + 2834TIP3 OH230520 6.213 1.455 6.426 -0.0888 -0.2556 -0.4839 + 2834TIP3 H130521 6.273 1.381 6.420 0.9109 0.2912 1.6922 + 2834TIP3 H230522 6.126 1.416 6.428 0.3153 -1.2252 -1.2836 + 2835TIP3 OH230523 7.435 1.298 8.225 -0.3328 0.0877 -0.4295 + 2835TIP3 H130524 7.370 1.327 8.288 -0.9850 -0.6460 -0.7446 + 2835TIP3 H230525 7.401 1.324 8.140 -0.9488 -1.5444 -0.7226 + 2836TIP3 OH230526 2.090 1.984 2.133 -0.3488 -0.1471 1.1396 + 2836TIP3 H130527 2.166 1.985 2.192 -0.5209 0.5740 1.3645 + 2836TIP3 H230528 2.128 1.980 2.046 -0.0981 -1.7329 1.2865 + 2837TIP3 OH230529 0.673 6.265 7.316 -0.2743 0.0412 -0.0413 + 2837TIP3 H130530 0.601 6.202 7.321 -1.4959 1.4308 0.3015 + 2837TIP3 H230531 0.634 6.349 7.338 1.1596 1.0774 -1.2386 + 2838TIP3 OH230532 3.648 5.311 1.184 0.3266 -0.7285 0.2351 + 2838TIP3 H130533 3.717 5.327 1.121 0.4003 -1.4571 0.1273 + 2838TIP3 H230534 3.578 5.372 1.159 0.3777 -0.9700 -0.5020 + 2839TIP3 OH230535 0.103 3.289 0.700 0.0657 -0.3849 1.0920 + 2839TIP3 H130536 0.167 3.267 0.632 -1.7429 -1.1536 -0.4670 + 2839TIP3 H230537 0.077 3.205 0.737 -2.1417 -0.4235 -0.3740 + 2840TIP3 OH230538 7.224 1.432 2.524 -0.6203 -0.1439 0.1842 + 2840TIP3 H130539 7.137 1.457 2.494 -0.7651 -0.9554 -0.0837 + 2840TIP3 H230540 7.234 1.478 2.608 -0.5762 1.3877 -0.6234 + 2841TIP3 OH230541 5.179 5.160 9.032 -0.3420 -1.1432 0.8086 + 2841TIP3 H130542 5.227 5.198 9.105 1.9948 -2.1162 -0.1220 + 2841TIP3 H230543 5.245 5.115 8.980 -2.5176 -4.3308 0.4512 + 2842TIP3 OH230544 3.685 6.738 8.788 -0.0106 -0.3437 -0.0630 + 2842TIP3 H130545 3.724 6.654 8.810 1.8836 0.9056 1.7119 + 2842TIP3 H230546 3.622 6.754 8.858 1.7409 0.9594 1.3013 + 2843TIP3 OH230547 2.329 6.766 2.137 -0.2601 0.6582 -0.1568 + 2843TIP3 H130548 2.314 6.730 2.049 1.7357 0.7713 -0.5890 + 2843TIP3 H230549 2.259 6.728 2.190 -0.7923 -0.3987 -1.5284 + 2844TIP3 OH230550 5.965 2.173 2.768 -0.1026 0.2508 -0.3173 + 2844TIP3 H130551 5.949 2.097 2.711 -0.4719 -0.1703 0.3360 + 2844TIP3 H230552 5.993 2.242 2.708 0.2689 -0.4082 -0.9182 + 2845TIP3 OH230553 7.046 0.994 1.745 0.4243 -0.3193 -0.4383 + 2845TIP3 H130554 7.065 0.918 1.801 0.6982 -0.1911 -0.3577 + 2845TIP3 H230555 7.121 1.000 1.686 -0.3173 -1.0635 -1.5057 + 2846TIP3 OH230556 5.910 6.562 9.775 -0.4915 -0.5683 -0.2405 + 2846TIP3 H130557 5.993 6.606 9.792 -0.6574 -0.6740 0.9040 + 2846TIP3 H230558 5.867 6.618 9.710 0.4255 -0.4722 -0.7863 + 2847TIP3 OH230559 1.830 1.149 0.568 0.1376 -0.1012 0.1037 + 2847TIP3 H130560 1.890 1.134 0.495 -1.7608 0.3365 -1.6489 + 2847TIP3 H230561 1.819 1.244 0.572 0.9842 -0.0401 1.6614 + 2848TIP3 OH230562 7.171 2.575 2.340 0.2344 -0.1582 -0.1580 + 2848TIP3 H130563 7.172 2.537 2.252 -1.6917 -0.5530 -0.0705 + 2848TIP3 H230564 7.261 2.569 2.371 0.5429 -2.0495 -1.2689 + 2849TIP3 OH230565 5.335 0.488 0.593 0.0735 -0.0425 0.0819 + 2849TIP3 H130566 5.249 0.522 0.615 0.4229 1.6987 -1.0920 + 2849TIP3 H230567 5.338 0.488 0.498 1.0865 -0.8711 0.0897 + 2850TIP3 OH230568 2.333 5.829 0.313 0.3182 -0.4194 0.5101 + 2850TIP3 H130569 2.357 5.791 0.397 1.2411 -0.2693 0.3161 + 2850TIP3 H230570 2.379 5.912 0.309 -0.7952 0.2207 0.4364 + 2851TIP3 OH230571 7.155 4.362 6.843 -0.2929 0.1857 -0.2254 + 2851TIP3 H130572 7.175 4.451 6.815 -1.0966 0.0134 -1.4262 + 2851TIP3 H230573 7.102 4.374 6.922 -0.6874 0.8015 -0.5678 + 2852TIP3 OH230574 7.015 2.349 7.792 0.4641 -0.1447 0.3586 + 2852TIP3 H130575 7.102 2.323 7.763 -0.9098 -2.2701 -2.2617 + 2852TIP3 H230576 6.991 2.284 7.858 0.2098 -0.6587 -0.2281 + 2853TIP3 OH230577 3.729 4.701 7.967 0.7904 -0.2580 0.3183 + 2853TIP3 H130578 3.784 4.645 8.021 0.4376 0.0249 0.9726 + 2853TIP3 H230579 3.639 4.673 7.987 0.5564 1.0484 1.2431 + 2854TIP3 OH230580 3.414 6.249 9.779 -0.0235 0.4861 -0.4956 + 2854TIP3 H130581 3.354 6.180 9.749 1.1452 -0.4659 -0.6814 + 2854TIP3 H230582 3.374 6.330 9.746 -0.4160 -0.2542 -1.9420 + 2855TIP3 OH230583 3.757 4.186 1.341 -0.1568 -0.3363 -0.3521 + 2855TIP3 H130584 3.813 4.143 1.406 -0.8335 0.9887 1.1749 + 2855TIP3 H230585 3.697 4.118 1.312 0.1246 -0.9416 0.4542 + 2856TIP3 OH230586 1.857 3.373 1.394 0.3403 -0.2422 0.1572 + 2856TIP3 H130587 1.832 3.453 1.440 -0.2980 -0.9522 1.0864 + 2856TIP3 H230588 1.840 3.392 1.302 1.2676 1.0725 0.2311 + 2857TIP3 OH230589 5.275 3.148 2.837 0.1654 0.0235 -0.4629 + 2857TIP3 H130590 5.209 3.085 2.807 0.6756 -0.1917 -1.1354 + 2857TIP3 H230591 5.252 3.230 2.794 0.8168 -0.2523 -1.3608 + 2858TIP3 OH230592 4.558 4.861 8.899 -0.2220 0.2717 -0.2599 + 2858TIP3 H130593 4.571 4.899 8.986 -0.2444 2.5307 -1.1828 + 2858TIP3 H230594 4.466 4.879 8.879 0.1675 1.1892 -1.3494 + 2859TIP3 OH230595 3.675 7.287 2.558 -0.2626 -0.2420 -0.4355 + 2859TIP3 H130596 3.694 7.308 2.467 1.1025 3.1399 0.4745 + 2859TIP3 H230597 3.737 7.218 2.580 -0.8520 -1.3603 -2.0974 + 2860TIP3 OH230598 3.665 5.879 3.052 0.2340 -0.1936 0.4909 + 2860TIP3 H130599 3.695 5.788 3.045 -0.1788 -0.4164 1.4025 + 2860TIP3 H230600 3.619 5.882 3.136 1.3385 1.1729 1.0770 + 2861TIP3 OH230601 1.171 4.469 9.636 -0.7595 0.2030 0.1804 + 2861TIP3 H130602 1.189 4.394 9.694 -0.5269 1.4802 1.8381 + 2861TIP3 H230603 1.248 4.525 9.646 -1.7568 1.5506 0.4569 + 2862TIP3 OH230604 2.031 3.204 0.973 -0.2989 0.3105 -0.5803 + 2862TIP3 H130605 1.972 3.186 0.900 0.7223 3.1243 -2.2872 + 2862TIP3 H230606 2.118 3.185 0.938 0.0643 -0.8554 0.8713 + 2863TIP3 OH230607 5.833 5.432 9.264 -0.5435 0.7943 -0.0020 + 2863TIP3 H130608 5.857 5.505 9.208 -1.5122 2.8556 2.1263 + 2863TIP3 H230609 5.825 5.470 9.352 0.7088 -2.2216 1.5706 + 2864TIP3 OH230610 4.128 1.035 1.591 -0.0833 0.6728 -0.1689 + 2864TIP3 H130611 4.102 0.978 1.663 1.5031 -0.5762 -0.5375 + 2864TIP3 H230612 4.213 1.070 1.617 1.2351 -0.9415 -1.9891 + 2865TIP3 OH230613 4.117 2.200 7.104 0.6419 0.0159 -0.5695 + 2865TIP3 H130614 4.055 2.222 7.035 0.5181 0.5402 -0.2938 + 2865TIP3 H230615 4.201 2.191 7.059 0.1391 -2.2641 -1.2108 + 2866TIP3 OH230616 3.878 5.645 0.547 0.3785 -0.2055 0.3589 + 2866TIP3 H130617 3.920 5.576 0.495 1.0228 0.8486 -0.5772 + 2866TIP3 H230618 3.927 5.725 0.526 -0.7913 0.6846 0.8427 + 2867TIP3 OH230619 6.362 7.159 2.852 -0.0019 0.3565 0.2705 + 2867TIP3 H130620 6.361 7.190 2.762 1.8715 -1.3946 -0.4113 + 2867TIP3 H230621 6.420 7.083 2.852 0.0172 0.2475 2.9474 + 2868TIP3 OH230622 4.041 7.351 1.850 0.3847 0.8239 0.6682 + 2868TIP3 H130623 4.084 7.267 1.867 -2.7431 -0.9829 0.4878 + 2868TIP3 H230624 4.079 7.381 1.768 0.9062 -0.9370 0.2191 + 2869TIP3 OH230625 1.583 5.607 9.633 0.3418 0.6629 0.0765 + 2869TIP3 H130626 1.580 5.633 9.726 -1.2837 -0.2967 0.3393 + 2869TIP3 H230627 1.527 5.671 9.589 -0.7737 -0.2127 0.1630 + 2870TIP3 OH230628 1.790 2.726 1.174 -0.1348 0.3673 -0.4291 + 2870TIP3 H130629 1.816 2.807 1.131 1.1560 -0.1890 -0.7667 + 2870TIP3 H230630 1.849 2.719 1.250 0.6203 -0.8224 -1.0821 + 2871TIP3 OH230631 2.513 1.172 0.634 -0.3632 -0.2039 -0.1994 + 2871TIP3 H130632 2.511 1.267 0.651 -0.5184 -0.3657 0.7727 + 2871TIP3 H230633 2.447 1.137 0.694 -0.2132 -0.9441 -0.4665 + 2872TIP3 OH230634 4.953 6.818 0.579 0.2168 1.0409 -0.4597 + 2872TIP3 H130635 4.912 6.760 0.643 3.0754 0.7054 1.2669 + 2872TIP3 H230636 4.901 6.898 0.582 0.1152 0.9942 2.2987 + 2873TIP3 OH230637 3.999 3.754 6.263 -0.6047 -0.1452 0.0193 + 2873TIP3 H130638 4.051 3.677 6.287 0.4225 -0.7899 -3.6829 + 2873TIP3 H230639 4.062 3.826 6.259 -0.8554 0.0666 -0.1682 + 2874TIP3 OH230640 0.134 5.991 2.429 -0.3659 -0.3123 -0.2427 + 2874TIP3 H130641 0.176 6.038 2.502 -1.3872 -0.2926 0.3495 + 2874TIP3 H230642 0.206 5.973 2.368 -0.0735 2.8673 -0.9999 + 2875TIP3 OH230643 7.575 0.818 1.099 0.4617 0.8891 0.8120 + 2875TIP3 H130644 7.578 0.845 1.191 0.6132 0.4295 0.9491 + 2875TIP3 H230645 7.514 0.745 1.098 1.4199 0.0632 0.7839 + 2876TIP3 OH230646 0.901 6.014 7.180 0.6996 -0.0562 -0.3865 + 2876TIP3 H130647 0.987 6.010 7.222 -0.0824 -2.4928 1.1713 + 2876TIP3 H230648 0.889 5.928 7.139 -2.1113 -0.9431 1.9523 + 2877TIP3 OH230649 4.196 1.847 8.297 0.1069 -0.4959 -1.3111 + 2877TIP3 H130650 4.157 1.934 8.308 0.2836 -0.6323 0.8317 + 2877TIP3 H230651 4.287 1.865 8.275 0.4936 -0.0635 0.4519 + 2878TIP3 OH230652 6.631 1.069 9.829 -0.5961 0.0332 -0.0279 + 2878TIP3 H130653 6.600 1.022 9.907 -0.1274 1.0141 0.7714 + 2878TIP3 H230654 6.702 1.124 9.862 -0.8745 1.0071 -1.0188 + 2879TIP3 OH230655 0.103 2.636 2.968 0.3493 0.5237 0.2094 + 2879TIP3 H130656 0.018 2.593 2.971 0.6767 -0.0953 1.7383 + 2879TIP3 H230657 0.083 2.728 2.948 -0.3039 -0.3418 -3.9467 + 2880TIP3 OH230658 4.338 6.465 9.364 -0.4284 0.3586 -0.6932 + 2880TIP3 H130659 4.433 6.455 9.370 -0.5387 -0.4301 -0.1058 + 2880TIP3 H230660 4.320 6.461 9.270 0.0635 -0.0811 -0.7773 + 2881TIP3 OH230661 4.545 0.255 8.110 0.2968 -0.4322 0.1872 + 2881TIP3 H130662 4.471 0.204 8.079 -0.3944 1.1812 -0.9351 + 2881TIP3 H230663 4.622 0.213 8.071 0.0810 -2.3647 1.6892 + 2882TIP3 OH230664 5.052 6.716 1.147 -0.0646 0.3024 -0.6183 + 2882TIP3 H130665 5.118 6.778 1.117 0.9254 -0.2872 0.2863 + 2882TIP3 H230666 5.048 6.651 1.077 1.8160 -0.7538 0.1770 + 2883TIP3 OH230667 6.004 4.404 1.491 -0.3067 0.2619 0.1160 + 2883TIP3 H130668 6.057 4.478 1.461 -1.1169 0.6000 -0.5303 + 2883TIP3 H230669 6.067 4.344 1.531 0.6056 0.5350 -0.8522 + 2884TIP3 OH230670 2.593 3.607 7.763 -0.3050 -0.0713 -0.1178 + 2884TIP3 H130671 2.503 3.635 7.745 -0.2539 -0.0213 -0.3016 + 2884TIP3 H230672 2.631 3.594 7.676 0.5495 2.0684 -0.1190 + 2885TIP3 OH230673 0.027 6.731 9.745 -0.1881 0.2290 -0.1082 + 2885TIP3 H130674 0.073 6.777 9.815 0.6648 0.5343 -0.8496 + 2885TIP3 H230675 -0.051 6.694 9.787 1.0710 -0.8889 1.3247 + 2886TIP3 OH230676 1.657 1.976 7.637 0.0314 0.3070 -0.6017 + 2886TIP3 H130677 1.719 1.909 7.612 -0.6046 -0.3752 -0.3776 + 2886TIP3 H230678 1.655 2.037 7.563 1.3840 0.6615 -0.3759 + 2887TIP3 OH230679 1.089 3.848 8.340 0.0993 0.2652 0.1621 + 2887TIP3 H130680 1.052 3.927 8.379 2.1657 2.1103 -1.3622 + 2887TIP3 H230681 1.047 3.841 8.255 -0.3875 -0.5675 0.4580 + 2888TIP3 OH230682 5.415 2.203 9.702 -0.3782 -0.4953 0.8183 + 2888TIP3 H130683 5.347 2.147 9.741 -0.1682 -1.1586 0.2350 + 2888TIP3 H230684 5.410 2.186 9.608 -0.9287 1.1514 0.5108 + 2889TIP3 OH230685 1.000 2.906 2.703 -0.2525 -0.8163 -0.3253 + 2889TIP3 H130686 0.976 2.915 2.795 1.0076 0.5706 -0.0906 + 2889TIP3 H230687 1.017 2.812 2.692 -0.1526 -0.9665 0.9362 + 2890TIP3 OH230688 7.351 4.926 9.652 -0.3206 0.3042 -0.4159 + 2890TIP3 H130689 7.390 4.853 9.699 0.9116 2.5223 2.3139 + 2890TIP3 H230690 7.257 4.912 9.659 -0.2378 0.5454 3.0741 + 2891TIP3 OH230691 6.268 1.900 8.605 -0.0826 -0.3529 0.2808 + 2891TIP3 H130692 6.233 1.920 8.518 -0.5466 0.6710 0.6816 + 2891TIP3 H230693 6.241 1.810 8.622 -0.4306 -0.3899 -0.4331 + 2892TIP3 OH230694 3.106 3.176 0.664 -0.0045 -0.0506 -0.2000 + 2892TIP3 H130695 3.025 3.145 0.623 0.8835 -3.6092 0.3261 + 2892TIP3 H230696 3.078 3.208 0.750 -0.9232 -1.0672 -0.0867 + 2893TIP3 OH230697 0.367 4.584 7.497 -0.4519 -0.2305 -0.0810 + 2893TIP3 H130698 0.376 4.499 7.454 1.0635 -1.6999 2.7615 + 2893TIP3 H230699 0.443 4.634 7.468 -0.8004 -0.2336 -1.0008 + 2894TIP3 OH230700 1.671 4.545 2.791 -0.4000 0.1462 0.8409 + 2894TIP3 H130701 1.603 4.503 2.844 -2.5926 0.4234 -1.5319 + 2894TIP3 H230702 1.670 4.636 2.820 -0.9541 0.1217 0.9217 + 2895TIP3 OH230703 5.574 0.232 9.060 -0.7164 0.3451 -0.2047 + 2895TIP3 H130704 5.533 0.280 8.988 -1.0791 0.7479 0.2663 + 2895TIP3 H230705 5.633 0.170 9.017 -2.3292 -0.7460 -0.9326 + 2896TIP3 OH230706 0.857 1.388 1.876 0.3947 0.0098 -0.3994 + 2896TIP3 H130707 0.837 1.296 1.857 1.2232 -0.1044 -0.7955 + 2896TIP3 H230708 0.774 1.434 1.866 -0.0606 -0.7211 -0.0396 + 2897TIP3 OH230709 3.325 5.436 2.591 0.0227 0.1986 0.3111 + 2897TIP3 H130710 3.335 5.407 2.500 0.8218 -1.2744 0.8394 + 2897TIP3 H230711 3.394 5.390 2.639 -1.0867 0.0794 1.8581 + 2898TIP3 OH230712 6.290 1.613 2.841 -0.2436 0.0082 0.0950 + 2898TIP3 H130713 6.357 1.581 2.902 1.6878 0.9530 -1.4453 + 2898TIP3 H230714 6.232 1.667 2.896 -0.0955 -1.2271 1.5484 + 2899TIP3 OH230715 4.391 6.150 0.561 -0.7941 -0.5302 0.0205 + 2899TIP3 H130716 4.478 6.157 0.522 -0.9169 -0.3702 -0.2280 + 2899TIP3 H230717 4.404 6.094 0.638 -0.3103 0.1779 0.4653 + 2900TIP3 OH230718 7.252 6.753 9.088 -0.0007 0.2471 -0.2491 + 2900TIP3 H130719 7.161 6.776 9.071 -0.2058 -0.9099 -0.8642 + 2900TIP3 H230720 7.297 6.837 9.097 -1.3752 0.8498 1.6037 + 2901TIP3 OH230721 5.996 4.628 8.322 0.1442 0.2688 0.1470 + 2901TIP3 H130722 5.979 4.534 8.332 0.7948 0.2137 0.7900 + 2901TIP3 H230723 6.025 4.637 8.232 0.5345 -0.2270 0.2159 + 2902TIP3 OH230724 3.384 0.493 2.137 0.2067 -0.1962 0.1520 + 2902TIP3 H130725 3.296 0.531 2.142 0.1603 -0.4543 2.3197 + 2902TIP3 H230726 3.437 0.561 2.097 -1.1906 -0.5634 -2.5905 + 2903TIP3 OH230727 4.928 4.020 7.047 0.1889 1.0056 -0.3379 + 2903TIP3 H130728 4.894 3.961 6.980 -0.7956 2.6683 -1.3754 + 2903TIP3 H230729 5.021 3.999 7.053 -0.3985 -1.6973 0.4945 + 2904TIP3 OH230730 2.242 6.588 7.204 -0.7166 -0.3825 0.0393 + 2904TIP3 H130731 2.184 6.659 7.176 0.0376 0.9232 1.6955 + 2904TIP3 H230732 2.220 6.516 7.144 -2.5733 0.7218 -0.7169 + 2905TIP3 OH230733 6.686 2.357 0.647 -0.2114 -0.0265 0.2194 + 2905TIP3 H130734 6.615 2.387 0.590 0.7643 -0.8480 -1.5176 + 2905TIP3 H230735 6.758 2.337 0.586 0.8821 -0.9505 1.7595 + 2906TIP3 OH230736 2.922 7.185 1.995 -0.0482 0.1637 0.5279 + 2906TIP3 H130737 2.854 7.151 2.052 0.7668 0.0758 1.4844 + 2906TIP3 H230738 3.003 7.146 2.028 0.4999 0.4616 -0.4175 + 2907TIP3 OH230739 0.611 3.461 7.425 -0.1645 0.3577 -0.2104 + 2907TIP3 H130740 0.638 3.371 7.406 -1.2680 0.0573 -0.4329 + 2907TIP3 H230741 0.551 3.453 7.500 -0.9980 0.7842 -0.8121 + 2908TIP3 OH230742 2.712 5.572 8.879 0.0715 -0.3468 0.0058 + 2908TIP3 H130743 2.756 5.654 8.903 1.0963 -0.7412 -0.4625 + 2908TIP3 H230744 2.657 5.552 8.954 0.3070 0.4336 0.4049 + 2909TIP3 OH230745 6.995 0.917 1.135 0.0501 0.2954 0.2459 + 2909TIP3 H130746 6.971 0.826 1.116 -0.7800 0.5059 0.2834 + 2909TIP3 H230747 6.973 0.965 1.055 -1.0575 0.7427 0.8007 + 2910TIP3 OH230748 3.011 0.071 2.514 0.1281 -0.2070 -0.0585 + 2910TIP3 H130749 3.000 0.166 2.509 2.2279 0.1187 0.5424 + 2910TIP3 H230750 2.945 0.036 2.454 -0.8724 1.6007 -0.0876 + 2911TIP3 OH230751 6.098 0.183 6.790 0.0643 -0.2326 0.6883 + 2911TIP3 H130752 6.163 0.192 6.721 0.4467 -0.2524 1.0457 + 2911TIP3 H230753 6.044 0.261 6.782 1.1632 0.6279 1.4623 + 2912TIP3 OH230754 5.980 5.426 2.163 0.5981 0.0332 0.8218 + 2912TIP3 H130755 6.015 5.400 2.078 0.8791 -0.8351 1.1850 + 2912TIP3 H230756 6.046 5.397 2.226 1.0274 1.8823 1.2583 + 2913TIP3 OH230757 0.539 4.698 0.565 -0.0332 -0.5628 0.1330 + 2913TIP3 H130758 0.618 4.707 0.617 -0.6349 2.3240 0.7245 + 2913TIP3 H230759 0.562 4.635 0.496 2.5529 -0.2711 0.6463 + 2914TIP3 OH230760 6.828 6.583 8.876 0.0506 -0.7490 -0.4491 + 2914TIP3 H130761 6.831 6.658 8.934 -0.5566 -1.9115 1.1614 + 2914TIP3 H230762 6.919 6.570 8.848 0.3684 -0.2360 0.3341 + 2915TIP3 OH230763 2.296 1.035 0.876 -0.2622 0.1170 0.1957 + 2915TIP3 H130764 2.350 0.957 0.865 -1.2406 -0.5184 -0.2468 + 2915TIP3 H230765 2.230 1.010 0.941 0.8438 1.3798 1.9102 + 2916TIP3 OH230766 0.655 1.934 9.149 -0.0542 -0.1447 -0.2516 + 2916TIP3 H130767 0.689 1.849 9.119 1.1966 -0.2740 1.3477 + 2916TIP3 H230768 0.716 1.960 9.218 -0.8809 1.6931 -0.1715 + 2917TIP3 OH230769 0.585 5.400 2.191 -0.0741 0.0562 -0.1346 + 2917TIP3 H130770 0.634 5.473 2.152 -0.7332 -0.2413 -1.5629 + 2917TIP3 H230771 0.647 5.326 2.188 0.2894 0.3204 0.5174 + 2918TIP3 OH230772 1.198 0.067 6.608 0.2241 -0.1856 0.5244 + 2918TIP3 H130773 1.232 0.147 6.648 -0.8957 0.1223 0.9050 + 2918TIP3 H230774 1.106 0.087 6.591 0.6356 -0.2941 -2.2564 + 2919TIP3 OH230775 4.247 5.034 2.022 -0.4629 0.4086 0.6043 + 2919TIP3 H130776 4.184 4.962 2.015 0.6834 -0.8942 2.5484 + 2919TIP3 H230777 4.265 5.060 1.931 -2.6268 -0.1734 -0.0463 + 2920TIP3 OH230778 2.264 4.094 2.250 -0.0085 -0.5337 0.3734 + 2920TIP3 H130779 2.208 4.076 2.325 1.3218 1.1985 1.8633 + 2920TIP3 H230780 2.321 4.166 2.278 0.4411 0.3199 -2.3482 + 2921TIP3 OH230781 3.298 7.276 8.815 0.1877 0.0287 -0.9160 + 2921TIP3 H130782 3.212 7.243 8.843 0.8056 -0.1046 0.9182 + 2921TIP3 H230783 3.280 7.365 8.784 -0.2912 1.0035 1.8893 + 2922TIP3 OH230784 4.854 5.572 8.047 -0.6226 -0.1567 -0.3102 + 2922TIP3 H130785 4.866 5.571 7.952 -0.4954 1.4728 -0.3371 + 2922TIP3 H230786 4.943 5.560 8.082 -0.7360 -1.2750 -0.3757 + 2923TIP3 OH230787 4.573 2.887 6.924 -0.1014 -0.0025 0.2972 + 2923TIP3 H130788 4.572 2.792 6.917 -2.3566 -0.1106 1.3055 + 2923TIP3 H230789 4.601 2.917 6.837 0.8585 -1.5400 0.0339 + 2924TIP3 OH230790 1.428 5.117 8.284 -0.7029 0.4664 0.2196 + 2924TIP3 H130791 1.437 5.022 8.284 -1.4175 0.3192 -2.0775 + 2924TIP3 H230792 1.513 5.149 8.253 -0.7083 0.5134 0.2542 + 2925TIP3 OH230793 6.139 5.850 7.559 -0.2123 0.0640 -0.0396 + 2925TIP3 H130794 6.125 5.825 7.467 -1.0979 1.8722 -0.4622 + 2925TIP3 H230795 6.051 5.859 7.595 0.0467 1.7181 0.2633 + 2926TIP3 OH230796 5.112 4.651 0.275 -0.2702 -0.3147 -0.2302 + 2926TIP3 H130797 5.041 4.709 0.247 -1.8032 -1.2794 1.3909 + 2926TIP3 H230798 5.082 4.563 0.251 0.5766 -0.7024 0.1019 + 2927TIP3 OH230799 5.621 4.280 7.138 0.0329 -0.3987 -0.1748 + 2927TIP3 H130800 5.681 4.206 7.151 -0.6066 -0.9016 -0.0147 + 2927TIP3 H230801 5.582 4.295 7.225 -0.0554 -0.0708 -0.2715 + 2928TIP3 OH230802 3.102 1.181 0.409 0.0716 -1.0018 0.2981 + 2928TIP3 H130803 3.114 1.256 0.350 -1.0905 -0.8217 0.2676 + 2928TIP3 H230804 3.034 1.210 0.470 0.9369 -1.3589 1.4544 + 2929TIP3 OH230805 7.464 2.472 2.919 0.0998 -0.0942 0.5891 + 2929TIP3 H130806 7.424 2.390 2.949 -1.4692 1.0764 1.8447 + 2929TIP3 H230807 7.494 2.453 2.830 -3.3549 -1.0388 -0.4979 + 2930TIP3 OH230808 0.732 6.527 6.830 0.0092 0.3053 -0.1860 + 2930TIP3 H130809 0.723 6.622 6.839 2.1916 0.6652 -1.3388 + 2930TIP3 H230810 0.821 6.513 6.798 -0.5415 -2.0899 -0.9199 + 2931TIP3 OH230811 7.011 2.511 9.113 0.1502 0.4949 -0.3327 + 2931TIP3 H130812 7.034 2.552 9.196 2.0408 -2.0801 0.5804 + 2931TIP3 H230813 6.968 2.429 9.138 1.1430 -0.5399 -1.8275 + 2932TIP3 OH230814 6.336 0.664 9.941 0.0500 -0.4281 -0.3655 + 2932TIP3 H130815 6.284 0.589 9.911 1.2816 -1.7097 0.5903 + 2932TIP3 H230816 6.273 0.721 9.984 -0.7971 -1.2476 -0.4795 + 2933TIP3 OH230817 6.381 5.475 2.980 -0.0375 0.2454 0.4730 + 2933TIP3 H130818 6.336 5.555 2.953 -0.8925 -1.3475 -3.6264 + 2933TIP3 H230819 6.311 5.414 3.003 0.3861 -0.2878 0.3704 + 2934TIP3 OH230820 2.970 5.673 7.645 0.0204 -0.1097 0.5420 + 2934TIP3 H130821 3.024 5.684 7.723 0.7224 0.7100 -0.0435 + 2934TIP3 H230822 3.024 5.706 7.573 -0.6649 -0.7159 -0.2808 + 2935TIP3 OH230823 2.505 2.159 1.193 0.1846 -0.2433 -0.5785 + 2935TIP3 H130824 2.450 2.131 1.266 2.3137 -1.7866 0.5326 + 2935TIP3 H230825 2.507 2.254 1.200 -0.0543 -0.3335 1.0948 + 2936TIP3 OH230826 5.517 2.520 7.913 0.2409 -0.3433 0.8240 + 2936TIP3 H130827 5.557 2.606 7.900 0.2714 -0.4292 0.3370 + 2936TIP3 H230828 5.529 2.502 8.006 1.4024 -0.3939 0.6895 + 2937TIP3 OH230829 3.049 0.374 9.438 -0.3781 0.0579 -0.5379 + 2937TIP3 H130830 3.107 0.447 9.415 0.6444 -1.1088 -1.8325 + 2937TIP3 H230831 3.109 0.303 9.463 -1.2854 -0.7771 -0.6780 + 2938TIP3 OH230832 7.319 6.227 1.574 -0.2214 -0.2844 0.0535 + 2938TIP3 H130833 7.374 6.241 1.651 -0.1295 1.6373 -0.3058 + 2938TIP3 H230834 7.311 6.314 1.534 -0.9106 -1.0920 -1.6772 + 2939TIP3 OH230835 0.724 0.088 0.177 0.7692 0.3654 0.0244 + 2939TIP3 H130836 0.744 0.181 0.171 1.2340 0.2755 0.1445 + 2939TIP3 H230837 0.705 0.061 0.087 0.7071 0.5615 -0.0203 + 2940TIP3 OH230838 2.049 4.704 8.425 -0.6039 -0.3422 -0.3601 + 2940TIP3 H130839 1.986 4.654 8.477 -2.0860 0.1969 -1.5385 + 2940TIP3 H230840 2.016 4.794 8.428 1.5218 0.4699 0.9980 + 2941TIP3 OH230841 2.153 1.078 7.334 0.0178 0.3844 0.2284 + 2941TIP3 H130842 2.090 1.099 7.402 -1.2544 0.3465 -0.8944 + 2941TIP3 H230843 2.123 1.128 7.257 2.1051 1.4219 -0.0006 + 2942TIP3 OH230844 1.263 2.312 7.380 -0.0449 -0.4125 0.2729 + 2942TIP3 H130845 1.232 2.224 7.399 -1.8653 0.0265 -0.5190 + 2942TIP3 H230846 1.311 2.304 7.298 -0.0521 -0.6938 0.2982 + 2943TIP3 OH230847 4.772 0.539 0.654 -0.1968 -0.1873 0.8565 + 2943TIP3 H130848 4.757 0.460 0.603 -0.7179 0.7968 -0.5567 + 2943TIP3 H230849 4.738 0.611 0.600 2.6158 1.3333 0.8982 + 2944TIP3 OH230850 6.722 0.058 8.758 0.0757 0.1237 0.9804 + 2944TIP3 H130851 6.628 0.067 8.775 -0.0000 0.9209 0.1956 + 2944TIP3 H230852 6.759 0.143 8.785 0.1881 0.7946 -1.1212 + 2945TIP3 OH230853 1.211 7.054 2.914 0.5849 -0.0260 0.7267 + 2945TIP3 H130854 1.193 7.020 3.001 0.0388 0.8001 0.9514 + 2945TIP3 H230855 1.214 7.149 2.925 -2.9530 0.4306 -0.6494 + 2946TIP3 OH230856 7.216 1.898 7.378 0.3204 -0.0274 0.3457 + 2946TIP3 H130857 7.225 1.806 7.351 0.5083 -0.6302 2.3482 + 2946TIP3 H230858 7.197 1.944 7.296 -2.2615 -2.1736 -0.4230 + 2947TIP3 OH230859 5.807 6.383 9.002 0.3856 -0.1500 -0.1066 + 2947TIP3 H130860 5.843 6.308 8.953 -0.6441 -0.7589 0.0298 + 2947TIP3 H230861 5.783 6.446 8.934 -0.1059 -0.5724 -0.3358 + 2948TIP3 OH230862 4.440 0.824 9.153 0.4658 -0.8293 0.1197 + 2948TIP3 H130863 4.497 0.872 9.092 -0.3566 0.6105 0.4551 + 2948TIP3 H230864 4.351 0.845 9.125 0.0843 -1.0049 1.1610 + 2949TIP3 OH230865 0.696 7.571 0.932 0.0469 -0.0764 -0.5875 + 2949TIP3 H130866 0.759 7.521 0.880 -0.9869 -0.9618 -1.0406 + 2949TIP3 H230867 0.611 7.542 0.899 -0.6066 0.4492 0.5981 + 2950TIP3 OH230868 2.375 1.396 1.297 -0.5098 0.1460 0.0459 + 2950TIP3 H130869 2.298 1.399 1.354 -0.6727 1.7862 -0.2133 + 2950TIP3 H230870 2.381 1.484 1.259 1.3826 0.0096 -0.0940 + 2951TIP3 OH230871 1.095 3.304 1.254 -0.1088 0.5108 0.0436 + 2951TIP3 H130872 1.170 3.309 1.313 0.2712 0.9524 -0.4761 + 2951TIP3 H230873 1.020 3.325 1.310 0.1635 0.2162 0.5295 + 2952TIP3 OH230874 1.376 5.244 1.557 -0.8487 0.0980 -0.1145 + 2952TIP3 H130875 1.370 5.175 1.492 -0.3078 2.1535 -2.4935 + 2952TIP3 H230876 1.420 5.203 1.632 -0.3757 -2.0647 -1.4939 + 2953TIP3 OH230877 4.740 3.224 1.026 -0.2702 0.3688 0.5311 + 2953TIP3 H130878 4.665 3.256 0.976 -0.6229 0.1519 0.9174 + 2953TIP3 H230879 4.729 3.128 1.027 -0.7159 0.4124 1.7075 + 2954TIP3 OH230880 2.314 2.590 1.806 -0.7312 -0.1309 -0.7971 + 2954TIP3 H130881 2.268 2.515 1.768 0.7205 -0.6365 -1.6342 + 2954TIP3 H230882 2.327 2.650 1.733 -1.3472 0.6798 -0.2563 + 2955TIP3 OH230883 1.442 2.864 0.292 0.5593 0.2170 0.4295 + 2955TIP3 H130884 1.399 2.927 0.234 -1.0315 -2.4427 -1.5050 + 2955TIP3 H230885 1.375 2.844 0.358 0.5271 -0.4709 0.1930 + 2956TIP3 OH230886 7.256 2.251 1.550 -0.1976 0.1465 -0.7260 + 2956TIP3 H130887 7.162 2.244 1.534 -0.5214 -4.9330 1.5737 + 2956TIP3 H230888 7.297 2.233 1.465 -1.2896 0.1968 -1.2752 + 2957TIP3 OH230889 6.784 0.960 7.202 0.2204 -0.1562 -0.3229 + 2957TIP3 H130890 6.782 0.958 7.107 -1.5450 0.8574 -0.3635 + 2957TIP3 H230891 6.692 0.949 7.228 0.4613 1.0197 1.2006 + 2958TIP3 OH230892 5.117 4.299 6.888 0.2895 -0.6884 0.1617 + 2958TIP3 H130893 5.167 4.222 6.861 2.7693 0.9255 -0.2757 + 2958TIP3 H230894 5.029 4.285 6.853 0.6674 -3.2797 0.1017 + 2959TIP3 OH230895 2.548 5.899 8.867 -0.1057 -0.3843 0.1242 + 2959TIP3 H130896 2.464 5.872 8.829 -0.7315 0.7459 0.6674 + 2959TIP3 H230897 2.548 5.994 8.860 1.9765 -0.4277 -1.5821 + 2960TIP3 OH230898 0.510 5.456 8.128 -0.7036 0.3664 -0.5761 + 2960TIP3 H130899 0.526 5.393 8.057 0.9971 0.1722 -0.0727 + 2960TIP3 H230900 0.584 5.516 8.124 -0.6625 0.4570 0.9180 + 2961TIP3 OH230901 6.047 6.161 9.071 0.0802 0.0024 0.2496 + 2961TIP3 H130902 6.125 6.116 9.102 -0.1922 -0.2660 0.5441 + 2961TIP3 H230903 6.077 6.210 8.994 0.4541 -0.3869 0.1442 + 2962TIP3 OH230904 3.722 1.755 8.406 -0.2015 -0.5308 -0.2631 + 2962TIP3 H130905 3.701 1.807 8.328 -1.4959 -0.4241 0.1270 + 2962TIP3 H230906 3.709 1.816 8.479 0.9020 -0.6596 0.0559 + 2963TIP3 OH230907 4.789 2.464 9.301 0.2571 0.1099 -0.0808 + 2963TIP3 H130908 4.726 2.535 9.290 -0.3677 -0.6601 -1.7681 + 2963TIP3 H230909 4.845 2.469 9.224 0.6479 -0.7961 0.1328 + 2964TIP3 OH230910 0.965 4.710 2.260 -0.0537 -0.6024 0.0730 + 2964TIP3 H130911 0.957 4.791 2.209 0.5425 -0.3319 0.3996 + 2964TIP3 H230912 0.976 4.641 2.194 0.1734 -0.3269 -0.1798 + 2965TIP3 OH230913 0.131 5.632 6.764 -0.2119 -0.0138 -0.0194 + 2965TIP3 H130914 0.199 5.648 6.829 1.0745 2.5377 -1.8358 + 2965TIP3 H230915 0.062 5.696 6.785 0.1548 0.7382 -1.0143 + 2966TIP3 OH230916 4.688 5.796 1.470 -0.0393 0.0091 -0.1445 + 2966TIP3 H130917 4.777 5.768 1.492 1.0687 3.1877 -0.0561 + 2966TIP3 H230918 4.690 5.814 1.377 -0.5372 0.2935 -0.1062 + 2967TIP3 OH230919 3.203 4.657 0.179 0.1567 0.3701 -0.0706 + 2967TIP3 H130920 3.173 4.695 0.262 0.1585 -0.6642 0.4158 + 2967TIP3 H230921 3.289 4.697 0.166 0.7409 -0.4285 1.1158 + 2968TIP3 OH230922 1.470 6.596 7.800 -0.4175 -0.3882 -0.0704 + 2968TIP3 H130923 1.465 6.583 7.705 -1.4411 0.7966 -0.2074 + 2968TIP3 H230924 1.563 6.590 7.820 -0.2812 -1.8645 -0.9436 + 2969TIP3 OH230925 4.140 4.310 0.582 0.4039 0.5850 0.0414 + 2969TIP3 H130926 4.223 4.278 0.616 -0.3190 1.1009 2.4708 + 2969TIP3 H230927 4.164 4.361 0.504 2.4159 1.1428 0.9660 + 2970TIP3 OH230928 3.598 1.862 0.192 0.3209 0.3416 0.3596 + 2970TIP3 H130929 3.606 1.913 0.272 0.6943 1.3253 -0.2768 + 2970TIP3 H230930 3.653 1.909 0.128 0.1074 -0.4646 -0.4454 + 2971TIP3 OH230931 2.669 2.506 0.194 -0.0820 -0.4167 -0.1753 + 2971TIP3 H130932 2.621 2.579 0.234 0.8047 -0.6127 1.3174 + 2971TIP3 H230933 2.743 2.548 0.149 1.1833 -0.4259 1.7888 + 2972TIP3 OH230934 2.268 1.264 2.116 -0.2350 0.3500 0.4744 + 2972TIP3 H130935 2.356 1.237 2.139 0.0822 1.1874 0.2817 + 2972TIP3 H230936 2.214 1.237 2.191 0.0369 -0.8561 0.2548 + 2973TIP3 OH230937 4.357 7.252 8.102 -0.3141 0.5836 -0.5942 + 2973TIP3 H130938 4.427 7.318 8.091 -0.5487 0.5748 -2.6359 + 2973TIP3 H230939 4.286 7.283 8.046 -1.5408 0.0032 0.5821 + 2974TIP3 OH230940 2.300 5.540 0.841 0.2966 0.3932 -0.0610 + 2974TIP3 H130941 2.339 5.620 0.807 1.6203 -0.3478 -0.3353 + 2974TIP3 H230942 2.258 5.567 0.923 1.5523 1.1932 0.3440 + 2975TIP3 OH230943 3.922 6.005 0.807 -0.2065 -0.8313 0.9767 + 2975TIP3 H130944 3.852 5.961 0.760 0.8904 -1.0472 -0.5175 + 2975TIP3 H230945 3.895 6.096 0.811 0.0057 -0.6712 -0.7389 + 2976TIP3 OH230946 5.465 0.588 7.599 0.0256 -0.1547 -0.2183 + 2976TIP3 H130947 5.452 0.524 7.530 0.2620 0.3132 -0.7066 + 2976TIP3 H230948 5.483 0.536 7.678 1.2473 -0.6705 -0.8176 + 2977TIP3 OH230949 0.268 4.620 9.838 0.6601 0.0723 0.0048 + 2977TIP3 H130950 0.279 4.715 9.829 0.3842 -0.0065 -1.3534 + 2977TIP3 H230951 0.357 4.585 9.840 0.8891 0.5220 3.2164 + 2978TIP3 OH230952 6.546 4.843 8.260 -0.1430 -0.3275 -0.1085 + 2978TIP3 H130953 6.604 4.859 8.186 0.5568 -0.3705 0.4236 + 2978TIP3 H230954 6.460 4.872 8.229 0.1774 -0.1561 -0.8634 + 2979TIP3 OH230955 5.121 2.238 7.232 0.3995 0.1966 -0.3635 + 2979TIP3 H130956 5.201 2.197 7.265 -1.5437 -2.5335 1.3524 + 2979TIP3 H230957 5.092 2.295 7.304 0.3204 0.4829 -0.6195 + 2980TIP3 OH230958 2.900 2.320 9.380 0.6677 0.1992 0.7440 + 2980TIP3 H130959 2.834 2.310 9.449 -0.5662 -0.6569 -0.4964 + 2980TIP3 H230960 2.982 2.337 9.426 -0.4251 1.3873 2.3466 + 2981TIP3 OH230961 1.016 6.800 2.258 -0.0017 -0.4513 -0.4067 + 2981TIP3 H130962 0.944 6.815 2.320 1.8354 0.4932 1.5964 + 2981TIP3 H230963 1.095 6.806 2.310 1.5715 -2.2119 -2.4019 + 2982TIP3 OH230964 7.011 2.659 8.672 1.1066 -0.1000 0.0225 + 2982TIP3 H130965 6.994 2.744 8.631 1.9195 0.3622 0.6142 + 2982TIP3 H230966 7.017 2.679 8.765 -1.4288 -1.2444 0.5217 + 2983TIP3 OH230967 2.289 3.021 8.593 0.4660 0.5031 -0.1008 + 2983TIP3 H130968 2.258 2.937 8.560 -0.5752 -0.1670 2.3765 + 2983TIP3 H230969 2.234 3.086 8.549 1.2308 -0.0663 -1.9860 + 2984TIP3 OH230970 0.949 7.271 7.735 0.5925 -0.1801 -0.0188 + 2984TIP3 H130971 0.894 7.212 7.786 1.0999 0.2022 1.0014 + 2984TIP3 H230972 0.889 7.337 7.701 0.4684 0.5099 1.4832 + 2985TIP3 OH230973 4.016 1.150 6.653 0.4749 -0.4062 0.2990 + 2985TIP3 H130974 3.946 1.096 6.689 -0.4451 0.9622 0.6514 + 2985TIP3 H230975 4.089 1.139 6.714 0.8321 -2.3414 -0.4142 + 2986TIP3 OH230976 6.601 4.069 2.094 0.3419 -1.1334 0.5711 + 2986TIP3 H130977 6.527 4.022 2.133 -0.2325 -0.4525 0.3219 + 2986TIP3 H230978 6.622 4.137 2.158 -1.8975 1.2868 -1.0848 + 2987TIP3 OH230979 4.981 1.008 2.889 0.0639 -0.4874 -0.3283 + 2987TIP3 H130980 4.959 1.084 2.835 1.0023 0.1214 0.1110 + 2987TIP3 H230981 4.952 0.932 2.839 0.4641 0.0898 -1.4581 + 2988TIP3 OH230982 4.121 6.431 0.457 0.2056 -0.3947 0.5382 + 2988TIP3 H130983 4.173 6.418 0.536 -1.1115 -1.6839 1.2445 + 2988TIP3 H230984 4.178 6.402 0.386 0.2055 -2.6382 1.3704 + 2989TIP3 OH230985 4.162 5.456 1.438 0.0864 0.7820 0.0631 + 2989TIP3 H130986 4.250 5.493 1.448 0.5515 -0.7017 2.0818 + 2989TIP3 H230987 4.130 5.445 1.527 0.0308 -3.6042 -0.2699 + 2990TIP3 OH230988 1.213 2.108 0.311 0.2404 -0.0437 0.4431 + 2990TIP3 H130989 1.271 2.182 0.292 0.7380 -0.1059 1.6060 + 2990TIP3 H230990 1.128 2.136 0.278 0.4645 0.9801 0.6909 + 2991TIP3 OH230991 1.218 2.895 3.099 0.3085 -0.2080 -0.4974 + 2991TIP3 H130992 1.176 2.841 3.165 0.9752 -0.5774 -0.3689 + 2991TIP3 H230993 1.269 2.959 3.149 -1.1710 1.1460 -0.6248 + 2992TIP3 OH230994 0.442 2.951 1.473 0.2165 -0.0533 -0.2218 + 2992TIP3 H130995 0.493 2.934 1.553 0.1299 -0.4617 -0.2515 + 2992TIP3 H230996 0.486 2.900 1.405 -0.1842 -0.3488 -0.2630 + 2993TIP3 OH230997 5.746 7.111 2.438 0.3768 -0.2577 0.8074 + 2993TIP3 H130998 5.756 7.107 2.533 -1.5373 1.3942 1.1469 + 2993TIP3 H230999 5.751 7.204 2.416 0.2882 -0.5650 -0.6457 + 2994TIP3 OH231000 0.180 5.394 1.807 0.3111 0.0661 0.2137 + 2994TIP3 H131001 0.224 5.423 1.886 -2.3234 -1.0539 2.2573 + 2994TIP3 H231002 0.103 5.451 1.800 -1.6425 -2.3133 0.8613 + 2995TIP3 OH231003 0.968 2.128 2.413 -0.0021 0.0074 0.0958 + 2995TIP3 H131004 0.978 2.187 2.488 -0.4270 -2.0237 1.8273 + 2995TIP3 H231005 1.035 2.157 2.351 0.5398 1.5866 1.3569 + 2996TIP3 OH231006 4.969 3.681 1.316 -0.0160 -0.0307 0.1495 + 2996TIP3 H131007 4.969 3.710 1.407 0.2633 -0.3574 0.2547 + 2996TIP3 H231008 4.927 3.595 1.318 0.7350 -0.4044 0.0906 + 2997TIP3 OH231009 4.176 2.063 7.625 0.5286 -0.4458 0.6489 + 2997TIP3 H131010 4.151 2.120 7.553 -0.3845 -2.0826 -0.3976 + 2997TIP3 H231011 4.119 2.088 7.698 1.3161 1.0803 0.7791 + 2998TIP3 OH231012 7.437 2.216 0.256 -0.6230 -0.9867 -0.7003 + 2998TIP3 H131013 7.434 2.283 0.188 0.0925 -1.1275 -0.8779 + 2998TIP3 H231014 7.414 2.263 0.337 -0.2682 -0.5612 -0.8447 + 2999TIP3 OH231015 5.140 0.862 9.729 0.3361 0.1231 -0.7502 + 2999TIP3 H131016 5.080 0.788 9.738 -1.0479 1.3646 0.7345 + 2999TIP3 H231017 5.089 0.929 9.684 -0.0745 1.8323 2.0679 + 3000TIP3 OH231018 3.578 1.799 9.786 -0.0384 0.1395 0.5381 + 3000TIP3 H131019 3.614 1.863 9.847 1.4646 -1.2399 1.1789 + 3000TIP3 H231020 3.633 1.807 9.708 0.5780 -0.7542 0.8571 + 3001TIP3 OH231021 5.302 4.951 0.603 0.0780 -0.6516 0.2318 + 3001TIP3 H131022 5.358 5.003 0.546 0.4382 -0.6359 0.6012 + 3001TIP3 H231023 5.257 5.015 0.658 1.1420 -0.7671 1.2582 + 3002TIP3 OH231024 1.803 3.803 9.882 -0.2660 -0.2937 0.7019 + 3002TIP3 H131025 1.793 3.758 9.966 -0.0254 2.7476 2.5327 + 3002TIP3 H231026 1.886 3.769 9.847 -0.0569 -1.2106 2.0000 + 3003TIP3 OH231027 7.161 0.375 1.111 0.4832 0.6148 -0.3024 + 3003TIP3 H131028 7.136 0.330 1.192 0.2272 -1.0975 -1.2890 + 3003TIP3 H231029 7.095 0.349 1.047 2.0106 -0.0858 -1.6898 + 3004TIP3 OH231030 4.645 4.032 1.249 0.3761 0.2230 -0.5986 + 3004TIP3 H131031 4.670 4.114 1.204 1.8695 0.1405 0.0119 + 3004TIP3 H231032 4.710 3.968 1.219 0.8178 -0.0709 0.9412 + 3005TIP3 OH231033 6.071 6.910 8.070 0.0532 -0.3759 0.0368 + 3005TIP3 H131034 6.039 6.998 8.090 3.0150 0.3605 2.1062 + 3005TIP3 H231035 6.145 6.923 8.012 0.5511 -1.4799 0.3832 + 3006TIP3 OH231036 0.818 0.623 2.150 -0.1465 -0.2399 -0.2442 + 3006TIP3 H131037 0.781 0.580 2.227 -1.9102 0.3550 -0.6969 + 3006TIP3 H231038 0.812 0.557 2.081 1.7516 -0.8886 0.1772 + 3007TIP3 OH231039 1.448 1.729 1.053 -0.3428 0.3380 -0.5349 + 3007TIP3 H131040 1.386 1.732 0.981 0.1099 -1.7664 -1.0846 + 3007TIP3 H231041 1.487 1.641 1.047 1.6383 1.0820 0.6426 + 3008TIP3 OH231042 1.757 4.678 7.261 -0.3569 0.3844 0.4030 + 3008TIP3 H131043 1.721 4.612 7.320 -0.4371 1.1879 1.2726 + 3008TIP3 H231044 1.696 4.679 7.187 0.0483 -1.0195 0.0277 + 3009TIP3 OH231045 2.086 4.943 2.144 -0.3831 -0.4383 0.0960 + 3009TIP3 H131046 2.016 5.005 2.123 -0.7988 -1.2755 -1.1017 + 3009TIP3 H231047 2.108 4.962 2.235 -3.1681 -1.1126 1.0088 + 3010TIP3 OH231048 6.800 2.273 8.470 0.2634 0.2576 -0.0030 + 3010TIP3 H131049 6.800 2.365 8.496 1.0648 0.1954 0.2489 + 3010TIP3 H231050 6.844 2.228 8.542 2.0195 0.0112 -1.1470 + 3011TIP3 OH231051 4.729 4.015 8.186 0.5252 0.3493 0.1697 + 3011TIP3 H131052 4.689 4.090 8.231 1.4080 0.4305 0.8347 + 3011TIP3 H231053 4.794 3.982 8.248 0.8132 -0.3776 -0.5109 + 3012TIP3 OH231054 6.979 6.224 2.086 0.3012 -0.5796 0.0750 + 3012TIP3 H131055 7.068 6.222 2.119 0.7346 -0.4871 -1.0413 + 3012TIP3 H231056 6.987 6.201 1.993 -0.8637 -0.8500 0.0236 + 3013TIP3 OH231057 3.243 0.319 1.242 0.3679 0.3799 1.0554 + 3013TIP3 H131058 3.242 0.356 1.153 1.3559 1.3088 1.4025 + 3013TIP3 H231059 3.234 0.225 1.229 1.2942 0.4281 -0.0931 + 3014TIP3 OH231060 0.473 4.303 8.759 0.4513 -0.0552 -0.4715 + 3014TIP3 H131061 0.551 4.260 8.792 -0.1760 -0.6433 0.2745 + 3014TIP3 H231062 0.472 4.282 8.666 0.6976 -0.8184 -0.3123 + 3015TIP3 OH231063 7.259 4.720 9.396 0.3572 -0.7070 -0.3152 + 3015TIP3 H131064 7.334 4.681 9.350 0.9921 -0.6463 0.6502 + 3015TIP3 H231065 7.230 4.651 9.456 1.3294 0.1915 1.2259 + 3016TIP3 OH231066 0.114 4.729 2.856 -0.3136 -0.3424 -0.0794 + 3016TIP3 H131067 0.116 4.638 2.826 -0.0597 0.0851 -1.4571 + 3016TIP3 H231068 0.171 4.731 2.932 -1.4871 -1.6221 0.8981 + 3017TIP3 OH231069 3.407 6.071 8.125 -0.3737 -0.1770 0.2975 + 3017TIP3 H131070 3.373 5.984 8.149 1.2392 -0.4668 1.6760 + 3017TIP3 H231071 3.459 6.098 8.200 0.7000 1.1738 -0.8847 + 3018TIP3 OH231072 6.043 5.258 9.273 -0.5192 0.0133 0.6412 + 3018TIP3 H131073 6.061 5.344 9.311 -2.0099 1.1664 -1.0896 + 3018TIP3 H231074 5.950 5.261 9.249 -0.8131 -2.3789 1.2005 + 3019TIP3 OH231075 1.822 0.520 7.872 0.2804 -0.1286 0.1096 + 3019TIP3 H131076 1.786 0.434 7.852 -0.3042 0.3585 -0.9970 + 3019TIP3 H231077 1.770 0.581 7.820 1.3811 0.7886 0.0464 + 3020TIP3 OH231078 5.538 3.744 6.519 -0.1857 0.1586 0.5075 + 3020TIP3 H131079 5.567 3.698 6.441 0.4764 -0.7741 1.2810 + 3020TIP3 H231080 5.547 3.836 6.497 1.2687 -0.0888 -0.0596 + 3021TIP3 OH231081 4.773 6.355 9.559 -0.0074 0.0101 -0.3137 + 3021TIP3 H131082 4.688 6.322 9.588 -0.4288 -1.1782 -2.6747 + 3021TIP3 H231083 4.756 6.447 9.538 -0.3831 0.1204 0.4403 + 3022TIP3 OH231084 0.087 5.376 2.441 0.3851 0.5294 0.3080 + 3022TIP3 H131085 0.177 5.370 2.410 0.0260 -1.7133 -0.5105 + 3022TIP3 H231086 0.090 5.439 2.513 2.6700 0.2529 0.5269 + 3023TIP3 OH231087 3.070 6.504 8.058 0.0222 -0.0269 -0.7586 + 3023TIP3 H131088 2.988 6.521 8.105 1.1291 0.2370 1.2253 + 3023TIP3 H231089 3.087 6.411 8.074 -1.1162 -0.7944 -3.3753 + 3024TIP3 OH231090 4.223 0.880 1.006 -0.0835 0.0479 0.3101 + 3024TIP3 H131091 4.189 0.959 1.048 -0.3221 0.2532 -0.2644 + 3024TIP3 H231092 4.164 0.864 0.932 -0.3826 -0.9906 0.7486 + 3025TIP3 OH231093 1.975 2.847 1.863 -0.7289 0.2738 0.1895 + 3025TIP3 H131094 1.977 2.878 1.773 0.1417 -0.2495 0.0214 + 3025TIP3 H231095 1.999 2.754 1.858 -2.2027 -0.1789 0.7964 + 3026TIP3 OH231096 4.492 6.929 1.597 -0.1668 0.4134 -0.2439 + 3026TIP3 H131097 4.546 6.866 1.645 -0.9778 1.5085 2.2975 + 3026TIP3 H231098 4.427 6.875 1.552 -0.4779 -0.6308 1.3689 + 3027TIP3 OH231099 1.912 1.207 8.724 -0.0502 -0.3003 -0.5470 + 3027TIP3 H131100 1.853 1.170 8.790 0.6546 -2.2504 -0.9419 + 3027TIP3 H231101 1.869 1.288 8.696 -1.1990 -0.3116 1.0704 + 3028TIP3 OH231102 6.038 2.575 9.612 0.6763 -0.4727 -0.1707 + 3028TIP3 H131103 6.072 2.527 9.687 -1.2247 0.6403 1.4912 + 3028TIP3 H231104 6.025 2.664 9.644 0.8283 0.3265 -2.1574 + 3029TIP3 OH231105 1.734 0.742 1.548 0.0966 -0.1707 0.4398 + 3029TIP3 H131106 1.690 0.687 1.612 -3.6179 0.3867 -1.3317 + 3029TIP3 H231107 1.691 0.827 1.556 1.6921 0.8029 -0.6981 + 3030TIP3 OH231108 4.151 4.803 7.822 0.4648 0.3587 0.1898 + 3030TIP3 H131109 4.232 4.807 7.873 0.2408 0.8355 0.5100 + 3030TIP3 H231110 4.085 4.842 7.879 -0.0614 -0.3375 0.0584 + 3031TIP3 OH231111 0.058 4.121 0.690 -0.1657 0.3669 -1.0002 + 3031TIP3 H131112 0.036 4.082 0.605 0.9001 0.8278 -1.5036 + 3031TIP3 H231113 -0.017 4.178 0.710 -1.0365 -0.7599 -0.9737 + 3032TIP3 OH231114 0.258 3.485 7.853 -0.1979 -0.3091 -0.0270 + 3032TIP3 H131115 0.217 3.461 7.936 -0.4744 0.4546 0.0701 + 3032TIP3 H231116 0.192 3.537 7.807 0.2154 -0.1027 -0.4068 + 3033TIP3 OH231117 7.424 2.437 1.114 -0.3341 0.3017 0.2446 + 3033TIP3 H131118 7.479 2.482 1.178 0.3403 -0.1987 0.0360 + 3033TIP3 H231119 7.452 2.346 1.119 -2.0449 -0.2293 1.0451 + 3034TIP3 OH231120 3.482 3.239 0.861 0.1936 -0.2357 -0.3797 + 3034TIP3 H131121 3.561 3.214 0.815 0.4732 0.2093 -0.1557 + 3034TIP3 H231122 3.511 3.304 0.925 -0.2337 -0.5924 0.1960 + 3035TIP3 OH231123 1.236 0.543 0.282 0.0422 -0.4027 0.2427 + 3035TIP3 H131124 1.217 0.509 0.370 0.6862 1.1920 1.0434 + 3035TIP3 H231125 1.278 0.471 0.237 -1.0161 -1.5224 0.9652 + 3036TIP3 OH231126 3.834 2.319 8.158 0.1920 0.6206 0.0069 + 3036TIP3 H131127 3.789 2.310 8.074 0.4899 1.9356 -0.3120 + 3036TIP3 H231128 3.904 2.382 8.142 0.3183 0.8169 1.2070 + 3037TIP3 OH231129 6.481 3.487 8.438 0.0467 -0.4584 0.3068 + 3037TIP3 H131130 6.418 3.558 8.422 -1.0193 -1.4220 0.0771 + 3037TIP3 H231131 6.459 3.421 8.372 0.9645 -1.0342 0.5698 + 3038TIP3 OH231132 5.923 2.165 2.080 -0.0984 -0.2509 0.6908 + 3038TIP3 H131133 5.860 2.123 2.021 0.1821 -0.8328 0.7940 + 3038TIP3 H231134 5.904 2.127 2.166 -0.4845 0.5700 0.9707 + 3039TIP3 OH231135 0.816 5.318 9.377 -0.0354 -0.1416 -0.7261 + 3039TIP3 H131136 0.802 5.309 9.472 1.0094 0.3881 -0.4939 + 3039TIP3 H231137 0.730 5.338 9.341 -0.0935 2.0509 0.4497 + 3040TIP3 OH231138 0.256 7.310 6.847 -0.0348 -0.9209 -0.1191 + 3040TIP3 H131139 0.225 7.239 6.791 -1.1734 -1.5145 1.2037 + 3040TIP3 H231140 0.350 7.295 6.855 -0.3400 -2.6881 0.6330 + 3041TIP3 OH231141 1.532 3.544 1.239 0.0315 -0.3704 0.1907 + 3041TIP3 H131142 1.444 3.577 1.219 0.0373 0.5489 1.5412 + 3041TIP3 H231143 1.518 3.475 1.303 0.2850 -0.2833 0.3416 + 3042TIP3 OH231144 1.410 5.862 1.775 -0.6161 -0.4752 0.1540 + 3042TIP3 H131145 1.485 5.901 1.820 -0.2896 -0.9868 0.0622 + 3042TIP3 H231146 1.430 5.768 1.773 0.6162 -0.2936 -3.2081 + 3043TIP3 OH231147 6.038 7.274 2.249 0.7425 0.9580 -0.5049 + 3043TIP3 H131148 6.078 7.325 2.178 1.8645 -1.1033 -1.4352 + 3043TIP3 H231149 5.983 7.210 2.205 2.3701 -1.1303 0.3621 + 3044TIP3 OH231150 3.105 4.335 1.510 -0.2589 0.0944 -0.3656 + 3044TIP3 H131151 3.100 4.405 1.576 -0.5859 -1.7999 1.7364 + 3044TIP3 H231152 3.042 4.269 1.540 3.2676 -3.2384 0.5110 + 3045TIP3 OH231153 5.000 4.746 6.382 0.2107 0.1347 -0.4500 + 3045TIP3 H131154 4.997 4.725 6.475 -0.7262 0.2096 -0.4548 + 3045TIP3 H231155 5.062 4.682 6.345 -0.4599 -0.7976 0.0003 + 3046TIP3 OH231156 1.872 6.057 9.536 0.1141 0.2469 -0.4279 + 3046TIP3 H131157 1.903 6.058 9.445 -1.1230 0.9169 -0.8715 + 3046TIP3 H231158 1.865 5.965 9.559 2.9951 0.0200 -0.0559 + 3047TIP3 OH231159 0.567 7.447 3.004 -0.2526 -0.4757 0.3669 + 3047TIP3 H131160 0.588 7.360 3.040 -0.0183 -0.5961 -0.0472 + 3047TIP3 H231161 0.649 7.496 3.011 -0.4412 -0.2179 0.7891 + 3048TIP3 OH231162 3.044 1.786 1.703 -0.4106 -0.7081 -0.1027 + 3048TIP3 H131163 2.962 1.764 1.747 0.1900 -0.3242 1.2504 + 3048TIP3 H231164 3.106 1.721 1.736 -0.2455 -1.2806 -1.4666 + 3049TIP3 OH231165 3.141 1.106 8.038 -0.3999 0.3249 -0.6356 + 3049TIP3 H131166 3.160 1.194 8.072 0.6298 -0.1599 0.1113 + 3049TIP3 H231167 3.128 1.053 8.117 -1.0722 -0.1842 -1.0847 + 3050TIP3 OH231168 4.875 6.602 8.119 0.0162 -0.6479 0.2551 + 3050TIP3 H131169 4.863 6.615 8.025 -0.4876 0.2599 0.4304 + 3050TIP3 H231170 4.862 6.689 8.157 3.5874 -0.2517 0.8846 + 3051TIP3 OH231171 0.129 5.872 0.758 0.0334 -0.1547 0.0207 + 3051TIP3 H131172 0.214 5.830 0.766 0.1602 0.1452 0.2243 + 3051TIP3 H231173 0.078 5.838 0.831 -1.1575 -2.9822 -1.9186 + 3052TIP3 OH231174 2.759 5.564 0.612 0.2101 0.1604 0.0377 + 3052TIP3 H131175 2.852 5.557 0.637 0.2308 0.0434 -0.0708 + 3052TIP3 H231176 2.751 5.509 0.534 -0.0066 -0.0415 0.1993 + 3053TIP3 OH231177 2.210 1.016 6.937 0.0901 -0.5053 0.1428 + 3053TIP3 H131178 2.299 0.981 6.945 0.5367 0.5694 0.0500 + 3053TIP3 H231179 2.158 0.961 6.996 1.1322 -0.1026 1.4944 + 3054TIP3 OH231180 5.721 6.522 9.990 0.3907 -0.0814 -0.6165 + 3054TIP3 H131181 5.781 6.509 10.063 1.2521 -0.0227 -1.3012 + 3054TIP3 H231182 5.777 6.533 9.913 -0.4976 -0.8810 -1.4235 + 3055TIP3 OH231183 0.042 5.379 6.820 -0.0315 -0.2287 -0.0948 + 3055TIP3 H131184 0.092 5.317 6.768 0.0113 -0.8342 0.6557 + 3055TIP3 H231185 0.069 5.465 6.788 1.5547 -0.5385 0.3403 + 3056TIP3 OH231186 4.187 0.554 7.488 0.1992 -0.2974 -0.1189 + 3056TIP3 H131187 4.248 0.568 7.416 -0.9039 -2.1695 -1.5108 + 3056TIP3 H231188 4.104 0.592 7.456 0.4325 1.8735 1.5822 + 3057TIP3 OH231189 0.981 2.950 2.979 -0.2189 0.2937 -0.2757 + 3057TIP3 H131190 1.070 2.923 3.004 0.8922 1.7818 -2.3192 + 3057TIP3 H231191 0.976 3.041 3.007 0.5301 1.5574 -3.7370 + 3058TIP3 OH231192 0.305 2.674 7.996 -0.2609 -0.3850 0.0821 + 3058TIP3 H131193 0.369 2.617 7.952 -0.4935 -1.4685 1.0866 + 3058TIP3 H231194 0.280 2.625 8.075 -0.6397 1.0353 0.8748 + 3059TIP3 OH231195 5.849 3.717 1.201 0.2386 0.0133 -0.4657 + 3059TIP3 H131196 5.856 3.723 1.297 3.6884 -0.6387 -0.5353 + 3059TIP3 H231197 5.760 3.744 1.182 -0.2710 1.1860 2.8538 + 3060TIP3 OH231198 7.128 0.141 0.834 -0.4557 0.5034 0.2351 + 3060TIP3 H131199 7.037 0.147 0.866 -1.2745 -2.2487 -1.2428 + 3060TIP3 H231200 7.124 0.074 0.765 2.7589 0.1659 0.2663 + 3061TIP3 OH231201 7.003 1.654 2.001 -0.4597 0.0430 0.3854 + 3061TIP3 H131202 7.097 1.672 2.008 -0.7536 1.4333 1.2106 + 3061TIP3 H231203 6.991 1.631 1.909 0.7255 -0.4541 0.3305 + 3062TIP3 OH231204 0.198 1.337 0.397 0.1028 -0.4249 -1.2275 + 3062TIP3 H131205 0.117 1.387 0.384 0.8653 0.9214 -0.8909 + 3062TIP3 H231206 0.181 1.286 0.477 -0.3193 0.0663 -0.9932 + 3063TIP3 OH231207 6.383 4.324 7.144 0.1426 -0.2915 0.7050 + 3063TIP3 H131208 6.336 4.334 7.061 0.1670 -1.6735 0.4974 + 3063TIP3 H231209 6.416 4.412 7.164 -2.2996 0.6820 0.7420 + 3064TIP3 OH231210 3.995 2.907 8.277 0.2142 0.3152 -0.4207 + 3064TIP3 H131211 3.949 2.959 8.343 0.1771 0.4536 -0.5571 + 3064TIP3 H231212 4.064 2.965 8.244 0.9439 -0.1267 0.2884 + 3065TIP3 OH231213 4.956 6.775 1.529 0.1340 -0.0966 -0.2922 + 3065TIP3 H131214 5.003 6.780 1.445 1.4651 -0.7751 0.3833 + 3065TIP3 H231215 4.964 6.683 1.554 -3.1460 -0.6952 -1.0005 + 3066TIP3 OH231216 0.810 6.768 8.857 -0.2098 0.8682 -0.0532 + 3066TIP3 H131217 0.750 6.749 8.930 1.2838 0.3833 1.1060 + 3066TIP3 H231218 0.790 6.701 8.792 0.0842 -0.2500 0.9704 + 3067TIP3 OH231219 5.569 0.319 8.583 0.1844 -0.4336 -0.1615 + 3067TIP3 H131220 5.532 0.357 8.662 0.5524 0.8862 -0.6057 + 3067TIP3 H231221 5.645 0.270 8.613 -0.3243 -0.8786 0.4244 + 3068TIP3 OH231222 3.893 4.394 7.116 0.5255 -0.0779 0.4415 + 3068TIP3 H131223 3.893 4.388 7.020 0.1081 1.5980 0.2937 + 3068TIP3 H231224 3.909 4.305 7.146 0.3632 -0.6912 -1.1850 + 3069TIP3 OH231225 2.590 3.881 0.064 0.6120 0.2706 0.0637 + 3069TIP3 H131226 2.556 3.838 -0.015 -0.0187 1.7079 -0.4803 + 3069TIP3 H231227 2.675 3.839 0.079 1.6808 1.3036 -2.5612 + 3070TIP3 OH231228 4.480 2.588 7.311 0.2441 -0.1161 -0.1668 + 3070TIP3 H131229 4.482 2.677 7.348 1.2231 -0.1144 -0.2085 + 3070TIP3 H231230 4.558 2.546 7.347 -0.7177 -1.2890 0.6301 + 3071TIP3 OH231231 7.538 1.837 9.957 0.1715 -0.3754 0.0085 + 3071TIP3 H131232 7.617 1.828 10.010 1.8952 -1.0315 -2.4853 + 3071TIP3 H231233 7.492 1.753 9.968 0.3789 -0.4162 0.6087 + 3072TIP3 OH231234 4.836 5.420 8.308 -0.0834 -0.2076 -0.0573 + 3072TIP3 H131235 4.763 5.359 8.294 -0.5198 0.1571 0.5465 + 3072TIP3 H231236 4.856 5.411 8.401 -0.7131 1.1754 0.2278 + 3073TIP3 OH231237 4.686 3.927 9.705 -0.2943 -0.1280 -0.1680 + 3073TIP3 H131238 4.689 3.930 9.609 -0.0298 -1.1944 -0.2028 + 3073TIP3 H231239 4.642 3.845 9.725 -0.3010 0.0672 0.6356 + 3074TIP3 OH231240 0.604 7.202 8.153 0.7053 0.4320 0.0416 + 3074TIP3 H131241 0.621 7.174 8.243 2.1107 -1.0884 -0.6373 + 3074TIP3 H231242 0.520 7.163 8.131 1.4171 -1.1372 -0.0165 + 3075TIP3 OH231243 2.709 3.370 8.191 0.2984 -0.0642 -0.5925 + 3075TIP3 H131244 2.724 3.276 8.206 0.3691 0.0300 -0.0599 + 3075TIP3 H231245 2.661 3.373 8.108 -3.7165 -0.8921 1.4391 + 3076TIP3 OH231246 7.371 0.823 3.551 -0.4149 -0.2789 0.5747 + 3076TIP3 H131247 7.458 0.863 3.541 -0.7877 0.4691 0.1983 + 3076TIP3 H231248 7.388 0.729 3.560 0.3834 -0.2504 -0.4483 + 3077TIP3 OH231249 2.154 3.752 7.597 -0.0798 0.3909 0.0226 + 3077TIP3 H131250 2.118 3.841 7.593 -3.0567 -0.7344 -1.6823 + 3077TIP3 H231251 2.159 3.725 7.505 -0.9000 -1.7631 0.5564 + 3078TIP3 OH231252 6.211 3.719 9.511 0.7006 -0.6126 0.3710 + 3078TIP3 H131253 6.224 3.743 9.602 0.1076 -0.1473 0.3417 + 3078TIP3 H231254 6.122 3.751 9.490 0.6096 -1.2191 -0.1962 + 3079TIP3 OH231255 7.540 2.224 1.690 -0.1381 0.2031 -0.0538 + 3079TIP3 H131256 7.516 2.133 1.711 0.3902 0.3601 1.3247 + 3079TIP3 H231257 7.504 2.238 1.602 -3.0775 -0.3136 0.9501 + 3080TIP3 OH231258 4.536 6.211 9.663 -0.6539 0.0854 -0.0112 + 3080TIP3 H131259 4.556 6.144 9.598 -2.2619 0.5616 -1.0660 + 3080TIP3 H231260 4.460 6.176 9.710 -0.5460 0.4928 0.4735 + 3081TIP3 OH231261 1.577 6.911 9.094 -0.0670 -0.0844 -0.6537 + 3081TIP3 H131262 1.618 6.843 9.040 -1.8374 -1.7337 -0.0494 + 3081TIP3 H231263 1.522 6.961 9.033 2.2831 1.8120 -1.3682 + 3082TIP3 OH231264 0.006 1.022 0.861 -0.3593 0.1161 0.0120 + 3082TIP3 H131265 0.074 1.080 0.895 -0.8335 0.2226 0.7854 + 3082TIP3 H231266 0.038 0.934 0.881 0.3382 0.0863 -1.1227 + 3083TIP3 OH231267 3.237 1.113 7.077 0.2122 0.0019 -0.3640 + 3083TIP3 H131268 3.297 1.129 7.005 -1.0387 -0.7279 -1.6201 + 3083TIP3 H231269 3.202 1.025 7.060 1.4349 -1.1073 2.2983 + 3084TIP3 OH231270 7.492 4.465 8.382 -0.2896 -0.1713 -0.3681 + 3084TIP3 H131271 7.427 4.444 8.449 0.7022 -1.4119 0.2551 + 3084TIP3 H231272 7.518 4.380 8.346 -2.7694 0.4839 -4.3714 + 3085TIP3 OH231273 5.098 5.524 9.969 0.4414 -0.3183 -0.1815 + 3085TIP3 H131274 5.029 5.586 9.947 0.8541 0.5608 0.9191 + 3085TIP3 H231275 5.088 5.509 10.063 1.1346 -0.9367 -0.1972 + 3086TIP3 OH231276 5.924 5.176 1.110 -0.1843 -0.6794 -0.2606 + 3086TIP3 H131277 5.883 5.199 1.027 -0.1085 2.3868 0.4101 + 3086TIP3 H231278 5.853 5.182 1.175 0.2876 -0.2753 0.2358 + 3087TIP3 OH231279 0.519 4.562 8.899 -0.3692 -0.2012 0.2083 + 3087TIP3 H131280 0.477 4.478 8.916 -0.0553 -0.4493 -0.2119 + 3087TIP3 H231281 0.462 4.605 8.835 -1.4930 0.6853 1.7367 + 3088TIP3 OH231282 6.627 4.346 9.650 -0.1301 -0.1633 -0.1692 + 3088TIP3 H131283 6.682 4.268 9.640 -3.2339 -2.4795 -0.6804 + 3088TIP3 H231284 6.673 4.400 9.714 2.2911 -2.3048 0.0364 + 3089TIP3 OH231285 0.535 6.648 0.230 -0.5483 -0.4526 -0.4455 + 3089TIP3 H131286 0.503 6.638 0.320 1.0659 -1.0689 0.1071 + 3089TIP3 H231287 0.530 6.742 0.214 0.1985 -0.1819 0.7396 + 3090TIP3 OH231288 1.724 7.123 1.785 -0.0773 -0.1417 -0.7261 + 3090TIP3 H131289 1.817 7.144 1.794 -0.3518 0.4300 1.1346 + 3090TIP3 H231290 1.721 7.028 1.791 0.3826 -0.1656 -0.8041 + 3091TIP3 OH231291 3.355 0.734 2.695 -0.2713 0.1414 -0.3132 + 3091TIP3 H131292 3.357 0.661 2.756 0.5904 -0.4065 -0.9861 + 3091TIP3 H231293 3.338 0.811 2.750 1.6432 -0.1666 0.8029 + 3092TIP3 OH231294 4.359 5.263 7.640 -0.6524 -0.0709 -0.1183 + 3092TIP3 H131295 4.407 5.277 7.559 0.2468 1.7113 0.6664 + 3092TIP3 H231296 4.298 5.337 7.645 0.3191 0.6739 1.4878 + 3093TIP3 OH231297 2.600 0.807 2.034 -0.1077 -0.3950 -0.3014 + 3093TIP3 H131298 2.692 0.819 2.058 -0.1418 -0.7366 0.0061 + 3093TIP3 H231299 2.569 0.737 2.091 -0.1271 -1.3994 -1.4954 + 3094TIP3 OH231300 6.032 0.192 1.203 -0.1517 0.2522 0.0752 + 3094TIP3 H131301 6.011 0.239 1.123 0.9817 0.5037 -0.0849 + 3094TIP3 H231302 6.123 0.165 1.193 -0.5076 -1.2151 0.5471 + 3095TIP3 OH231303 3.669 5.966 0.636 0.2138 0.5416 -0.7622 + 3095TIP3 H131304 3.642 6.058 0.643 0.7700 0.6894 -0.5407 + 3095TIP3 H231305 3.656 5.944 0.544 0.3820 0.9343 -0.8805 + 3096TIP3 OH231306 1.629 5.069 0.304 -0.1229 0.2973 -0.0974 + 3096TIP3 H131307 1.619 4.995 0.244 1.5182 -0.4638 0.4837 + 3096TIP3 H231308 1.559 5.129 0.281 -1.0006 -1.0706 -1.1480 + 3097TIP3 OH231309 3.247 1.805 2.860 -0.2541 -0.4196 -0.7025 + 3097TIP3 H131310 3.206 1.758 2.932 0.3661 0.6729 0.3984 + 3097TIP3 H231311 3.182 1.871 2.834 -0.3413 -0.5898 -0.9207 + 3098TIP3 OH231312 5.207 4.318 0.052 0.3323 0.5676 -0.0494 + 3098TIP3 H131313 5.243 4.255 -0.011 0.0917 0.2203 0.1545 + 3098TIP3 H231314 5.113 4.300 0.051 0.2535 0.9810 -0.0456 + 3099TIP3 OH231315 2.045 7.557 1.766 -0.1465 -0.4087 0.0828 + 3099TIP3 H131316 2.138 7.571 1.752 -0.3730 -0.0062 -1.0478 + 3099TIP3 H231317 2.014 7.515 1.686 -0.5113 -2.6533 1.3152 + 3100TIP3 OH231318 1.476 2.689 8.618 -0.0807 0.0343 -0.2496 + 3100TIP3 H131319 1.524 2.716 8.539 -2.0822 0.5844 -1.3482 + 3100TIP3 H231320 1.394 2.738 8.614 -0.3221 -0.1049 2.0954 + 3101TIP3 OH231321 4.582 4.873 1.104 0.0975 0.1432 -0.2508 + 3101TIP3 H131322 4.638 4.796 1.111 -0.1527 0.0572 0.9825 + 3101TIP3 H231323 4.498 4.838 1.072 0.2315 0.0313 -0.4842 + 3102TIP3 OH231324 0.322 1.775 0.422 0.2490 -0.3476 0.3445 + 3102TIP3 H131325 0.346 1.815 0.339 -1.3471 0.6425 0.3201 + 3102TIP3 H231326 0.346 1.683 0.413 -0.7924 -0.4764 -1.6123 + 3103TIP3 OH231327 7.144 1.155 2.448 -0.4966 -0.1290 -0.3451 + 3103TIP3 H131328 7.167 1.241 2.483 -0.4978 -0.5768 0.8012 + 3103TIP3 H231329 7.220 1.100 2.469 -1.0428 -0.7191 0.1022 + 3104TIP3 OH231330 3.532 2.902 1.557 -0.2931 0.3177 0.3461 + 3104TIP3 H131331 3.479 2.823 1.563 -0.3539 0.3637 0.4193 + 3104TIP3 H231332 3.502 2.945 1.477 -1.2611 0.9897 1.0512 + 3105TIP3 OH231333 7.392 3.338 0.661 -0.1696 0.1055 -0.1488 + 3105TIP3 H131334 7.460 3.284 0.622 0.8116 1.6819 -0.7186 + 3105TIP3 H231335 7.407 3.425 0.624 -2.4539 0.5254 -0.2401 + 3106TIP3 OH231336 3.902 5.345 1.305 0.3769 -0.2486 -0.1577 + 3106TIP3 H131337 3.915 5.437 1.283 1.2368 -0.4603 -0.5557 + 3106TIP3 H231338 3.958 5.297 1.244 -2.0399 -1.2210 -1.7908 + 3107TIP3 OH231339 5.816 4.611 1.763 0.3574 -0.5613 -0.1369 + 3107TIP3 H131340 5.895 4.656 1.733 1.0052 -1.8459 -0.4179 + 3107TIP3 H231341 5.845 4.557 1.837 0.0388 -1.9444 -0.9736 + 3108TIP3 OH231342 7.428 5.761 1.675 -0.8054 -0.0324 0.5871 + 3108TIP3 H131343 7.372 5.824 1.630 1.5428 0.8516 -1.3205 + 3108TIP3 H231344 7.421 5.681 1.623 -0.7386 -0.0959 0.6753 + 3109TIP3 OH231345 2.705 6.896 7.261 0.4530 0.0967 0.5025 + 3109TIP3 H131346 2.710 6.812 7.308 1.2594 -0.1803 -0.0651 + 3109TIP3 H231347 2.731 6.961 7.326 2.6073 -0.3906 0.1775 + 3110TIP3 OH231348 6.695 2.134 8.264 -0.0113 0.2115 0.0373 + 3110TIP3 H131349 6.762 2.066 8.254 -1.0426 -1.1390 1.7073 + 3110TIP3 H231350 6.726 2.186 8.338 0.3591 1.0876 -0.7149 + 3111TIP3 OH231351 1.785 2.925 2.307 0.2319 0.2549 0.0299 + 3111TIP3 H131352 1.768 2.900 2.216 0.2189 -0.8105 0.3120 + 3111TIP3 H231353 1.879 2.911 2.318 0.1099 -0.3448 0.3794 + 3112TIP3 OH231354 1.959 3.974 7.275 -0.6005 -0.1598 -0.0774 + 3112TIP3 H131355 1.942 3.886 7.308 1.5916 -0.2276 1.0236 + 3112TIP3 H231356 1.963 4.029 7.353 1.0050 0.3545 -0.4784 + 3113TIP3 OH231357 6.338 0.973 9.371 0.2454 0.0926 -0.0273 + 3113TIP3 H131358 6.426 0.991 9.336 -0.7311 0.1619 -2.6624 + 3113TIP3 H231359 6.279 1.014 9.308 -1.7406 -1.6033 0.6463 + 3114TIP3 OH231360 4.583 0.887 7.494 0.0303 0.2608 0.0671 + 3114TIP3 H131361 4.643 0.957 7.472 -0.3667 0.2941 -0.9424 + 3114TIP3 H231362 4.513 0.893 7.429 0.6602 -1.9138 -0.9114 + 3115TIP3 OH231363 5.301 2.194 8.091 0.1215 -0.6299 -0.4630 + 3115TIP3 H131364 5.386 2.151 8.081 1.3916 1.0337 2.1156 + 3115TIP3 H231365 5.292 2.248 8.012 1.9737 -0.0553 -0.3207 + 3116TIP3 OH231366 2.395 3.251 9.718 -0.2336 0.0325 -0.1640 + 3116TIP3 H131367 2.432 3.167 9.691 -1.7465 0.0503 -2.5849 + 3116TIP3 H231368 2.304 3.249 9.687 -0.8691 1.8564 1.3342 + 3117TIP3 OH231369 1.281 3.651 9.586 -0.4330 -0.5393 0.2029 + 3117TIP3 H131370 1.264 3.558 9.568 -2.9184 -0.1128 -0.0563 + 3117TIP3 H231371 1.281 3.693 9.500 -0.9673 -0.0746 0.4235 + 3118TIP3 OH231372 1.545 6.208 1.588 -0.5213 0.1924 -0.0035 + 3118TIP3 H131373 1.560 6.148 1.515 -0.5805 0.3915 -0.1825 + 3118TIP3 H231374 1.628 6.252 1.601 -1.2275 2.2569 -1.8689 + 3119TIP3 OH231375 4.723 1.097 1.865 0.7495 -0.2112 0.2792 + 3119TIP3 H131376 4.776 1.170 1.835 -2.1411 1.2560 -1.7773 + 3119TIP3 H231377 4.698 1.120 1.955 1.0507 0.5876 0.1629 + 3120TIP3 OH231378 0.751 0.701 2.483 0.5016 -0.0464 0.2593 + 3120TIP3 H131379 0.682 0.681 2.419 -1.2653 0.9866 1.7223 + 3120TIP3 H231380 0.735 0.640 2.555 1.2572 0.0770 0.5390 + 3121TIP3 OH231381 0.988 2.783 9.821 -0.1233 0.0189 -0.0025 + 3121TIP3 H131382 0.969 2.757 9.731 1.7950 -0.7499 -0.2233 + 3121TIP3 H231383 0.902 2.801 9.859 -1.2125 -2.2014 -1.1991 + 3122TIP3 OH231384 0.938 4.658 8.459 -0.1233 -0.5449 0.2154 + 3122TIP3 H131385 0.870 4.592 8.450 -2.0565 1.5805 -2.6073 + 3122TIP3 H231386 0.902 4.721 8.521 -0.0874 -0.2060 -0.0990 + 3123TIP3 OH231387 6.290 2.288 0.127 -0.7357 -0.3742 0.3899 + 3123TIP3 H131388 6.266 2.347 0.055 -0.8266 0.6486 1.2346 + 3123TIP3 H231389 6.328 2.345 0.193 0.8244 -1.5171 0.5184 + 3124TIP3 OH231390 2.841 7.167 7.842 -0.0429 0.2668 0.3573 + 3124TIP3 H131391 2.800 7.246 7.806 1.4013 0.1226 -1.7465 + 3124TIP3 H231392 2.934 7.189 7.848 0.2777 -1.0455 0.4626 + 3125TIP3 OH231393 0.554 6.793 9.351 0.5317 -0.4737 -0.2784 + 3125TIP3 H131394 0.480 6.762 9.404 1.3841 -0.4486 0.9506 + 3125TIP3 H231395 0.588 6.868 9.398 0.3176 0.5718 -1.7290 + 3126TIP3 OH231396 6.805 1.201 0.727 0.2900 0.3120 0.0437 + 3126TIP3 H131397 6.836 1.270 0.668 -0.7117 1.1236 0.4355 + 3126TIP3 H231398 6.729 1.239 0.771 0.0318 -0.8626 0.6632 + 3127TIP3 OH231399 0.752 2.086 2.786 0.0646 0.0235 0.3268 + 3127TIP3 H131400 0.839 2.072 2.823 0.2122 -1.1492 -0.4262 + 3127TIP3 H231401 0.763 2.071 2.692 -0.8342 0.4442 0.1431 + 3128TIP3 OH231402 4.972 1.063 7.636 0.0991 0.3567 0.7657 + 3128TIP3 H131403 4.883 1.068 7.601 -1.0885 -1.8941 3.1432 + 3128TIP3 H231404 5.018 1.003 7.578 0.3335 1.9542 -0.8036 + 3129TIP3 OH231405 3.048 3.806 7.251 0.1540 -0.0311 0.1058 + 3129TIP3 H131406 3.002 3.766 7.177 -1.3304 0.3255 0.7863 + 3129TIP3 H231407 3.036 3.900 7.239 1.8669 0.1387 -0.3946 + 3130TIP3 OH231408 0.129 0.849 2.775 0.3045 0.3954 0.0938 + 3130TIP3 H131409 0.066 0.879 2.710 -0.6242 0.0849 0.8256 + 3130TIP3 H231410 0.119 0.909 2.849 0.8188 0.3003 0.2480 + 3131TIP3 OH231411 3.109 2.133 1.296 0.2606 0.3563 0.0612 + 3131TIP3 H131412 3.051 2.209 1.299 1.3560 1.1739 2.1464 + 3131TIP3 H231413 3.183 2.162 1.243 0.2063 0.3765 -0.0042 + 3132TIP3 OH231414 3.355 2.510 8.389 -0.7049 0.3398 -0.0095 + 3132TIP3 H131415 3.323 2.579 8.331 0.3806 1.4825 0.7038 + 3132TIP3 H231416 3.435 2.545 8.427 0.8892 -2.0336 -0.9547 + 3133TIP3 OH231417 4.201 7.396 2.842 -0.0416 -0.1127 0.1922 + 3133TIP3 H131418 4.216 7.341 2.919 -2.4939 0.3874 1.1387 + 3133TIP3 H231419 4.158 7.337 2.779 0.5373 -0.1258 -0.1992 + 3134TIP3 OH231420 2.276 6.602 1.270 0.4041 0.1839 -0.0396 + 3134TIP3 H131421 2.271 6.678 1.328 1.0902 -0.2194 0.5696 + 3134TIP3 H231422 2.267 6.527 1.329 0.1013 -0.2190 -0.5896 + 3135TIP3 OH231423 0.158 1.520 7.502 0.6463 -0.3600 0.0844 + 3135TIP3 H131424 0.177 1.446 7.445 -0.2142 -0.7976 0.3521 + 3135TIP3 H231425 0.169 1.597 7.447 0.6371 -0.7370 -0.4468 + 3136TIP3 OH231426 4.069 4.438 1.711 0.0740 0.1269 -0.2930 + 3136TIP3 H131427 4.102 4.355 1.745 -0.5474 0.2383 0.6210 + 3136TIP3 H231428 4.045 4.419 1.620 0.6558 -0.4906 -0.3205 + 3137TIP3 OH231429 1.480 4.853 8.136 -0.2149 0.2143 -0.0599 + 3137TIP3 H131430 1.423 4.815 8.070 1.6970 0.6863 -2.1108 + 3137TIP3 H231431 1.568 4.843 8.100 0.8387 1.2418 2.0674 + 3138TIP3 OH231432 1.254 2.254 7.683 -0.4936 -0.2665 -0.0539 + 3138TIP3 H131433 1.304 2.183 7.724 -1.5740 -1.0040 0.0250 + 3138TIP3 H231434 1.189 2.209 7.629 -0.5964 0.6833 -0.7516 + 3139TIP3 OH231435 2.009 4.455 8.162 0.2429 0.0829 0.0274 + 3139TIP3 H131436 2.095 4.422 8.135 -0.0820 -1.9239 1.2238 + 3139TIP3 H231437 1.989 4.407 8.242 -0.9557 2.2620 1.1547 + 3140TIP3 OH231438 4.087 5.418 8.567 0.2929 -0.4372 -0.5147 + 3140TIP3 H131439 4.105 5.511 8.553 2.0715 -0.3244 1.8945 + 3140TIP3 H231440 4.015 5.416 8.629 2.0696 -0.4958 1.6801 + 3141TIP3 OH231441 4.510 5.092 9.575 0.2237 -0.0410 0.5063 + 3141TIP3 H131442 4.502 5.026 9.506 2.3484 -0.2682 0.4101 + 3141TIP3 H231443 4.538 5.172 9.529 0.0907 0.2440 0.9134 + 3142TIP3 OH231444 5.519 0.156 8.225 -0.5278 0.4612 0.1795 + 3142TIP3 H131445 5.509 0.104 8.146 -0.8077 -0.7148 0.9621 + 3142TIP3 H231446 5.432 0.193 8.241 0.0956 2.8389 -1.4467 + 3143TIP3 OH231447 1.693 3.877 8.135 0.3404 -0.3766 -0.2365 + 3143TIP3 H131448 1.615 3.868 8.080 -0.1432 -0.1334 0.4007 + 3143TIP3 H231449 1.698 3.970 8.155 -0.4851 -0.6655 1.5256 + 3144TIP3 OH231450 0.622 3.874 0.129 -0.0973 -0.5014 -0.7474 + 3144TIP3 H131451 0.621 3.956 0.179 -0.6093 -1.3749 0.7223 + 3144TIP3 H231452 0.666 3.897 0.047 0.0903 1.1546 -0.2234 + 3145TIP3 OH231453 2.772 0.651 6.770 -0.1554 0.4210 -0.0220 + 3145TIP3 H131454 2.751 0.581 6.832 -0.0277 -0.9251 -1.4405 + 3145TIP3 H231455 2.693 0.661 6.717 -0.0727 1.1583 -0.0077 + 3146TIP3 OH231456 1.419 1.150 1.163 -0.1296 0.1481 -0.2586 + 3146TIP3 H131457 1.366 1.202 1.102 0.3646 0.1580 -0.6819 + 3146TIP3 H231458 1.404 1.191 1.248 -1.8634 -0.6551 -0.1269 + 3147TIP3 OH231459 1.980 0.317 2.082 0.0838 -0.0002 -0.2226 + 3147TIP3 H131460 1.992 0.403 2.122 2.3051 -0.1160 -0.4779 + 3147TIP3 H231461 1.917 0.331 2.012 -0.3281 1.1914 0.3577 + 3148TIP3 OH231462 2.317 3.964 0.333 -0.3286 0.1230 0.3369 + 3148TIP3 H131463 2.288 4.055 0.337 -0.3185 0.1272 0.3163 + 3148TIP3 H231464 2.244 3.913 0.368 -0.4969 0.1046 -0.0352 + 3149TIP3 OH231465 0.194 3.763 7.795 -0.1684 0.4262 -0.2588 + 3149TIP3 H131466 0.111 3.719 7.781 0.1542 0.2532 -1.8381 + 3149TIP3 H231467 0.188 3.843 7.742 0.9495 0.0150 -1.0492 + 3150TIP3 OH231468 3.540 6.564 0.860 0.1736 0.0536 -0.1436 + 3150TIP3 H131469 3.524 6.524 0.775 -2.5111 0.3808 0.1381 + 3150TIP3 H231470 3.537 6.658 0.844 2.2598 0.1925 -0.0660 + 3151TIP3 OH231471 0.710 1.216 2.575 0.3955 -0.1738 -0.0257 + 3151TIP3 H131472 0.653 1.140 2.568 0.2629 -0.1391 0.5777 + 3151TIP3 H231473 0.649 1.290 2.580 0.5220 -0.0315 -0.5437 + 3152TIP3 OH231474 0.834 0.539 8.767 0.1680 -0.1365 -0.4672 + 3152TIP3 H131475 0.765 0.556 8.703 1.8669 1.5142 -1.9820 + 3152TIP3 H231476 0.815 0.600 8.839 0.9496 1.6627 -1.6864 + 3153TIP3 OH231477 5.753 4.644 7.189 -0.0758 -0.3404 -0.1730 + 3153TIP3 H131478 5.807 4.568 7.214 0.8329 0.7488 1.2937 + 3153TIP3 H231479 5.789 4.671 7.104 0.5383 -0.6941 -0.0332 + 3154TIP3 OH231480 5.658 0.920 9.279 0.3421 -0.2085 -0.1193 + 3154TIP3 H131481 5.710 0.983 9.229 1.6848 -0.0496 1.3994 + 3154TIP3 H231482 5.593 0.973 9.325 -0.1166 -0.2252 -0.7358 + 3155TIP3 OH231483 2.757 2.894 0.366 0.0813 -0.1785 0.0848 + 3155TIP3 H131484 2.689 2.955 0.394 0.6484 1.1491 -1.3012 + 3155TIP3 H231485 2.815 2.946 0.311 1.3256 -1.6714 -0.0838 + 3156TIP3 OH231486 2.641 6.560 2.111 -0.3136 -0.1438 -0.4153 + 3156TIP3 H131487 2.598 6.565 2.196 0.1637 0.6470 -0.2090 + 3156TIP3 H231488 2.578 6.517 2.054 -0.0046 -2.2277 0.7391 + 3157TIP3 OH231489 6.586 3.558 2.850 -0.7165 0.0174 -0.1122 + 3157TIP3 H131490 6.493 3.562 2.873 -1.0273 -0.4136 -1.2119 + 3157TIP3 H231491 6.592 3.486 2.787 0.4325 -0.1973 0.2208 + 3158TIP3 OH231492 4.929 3.132 1.271 0.8722 -0.4249 -0.1953 + 3158TIP3 H131493 4.921 3.126 1.176 3.0246 -1.9070 -0.3278 + 3158TIP3 H231494 4.916 3.042 1.302 -1.5926 0.2924 1.1453 + 3159TIP3 OH231495 1.302 1.118 9.041 0.6638 -0.5845 -0.0064 + 3159TIP3 H131496 1.317 1.127 8.947 0.2680 -2.1480 -0.2532 + 3159TIP3 H231497 1.208 1.099 9.048 0.6607 -0.3293 0.7160 + 3160TIP3 OH231498 3.765 0.495 9.007 -0.0718 -0.2276 -0.3151 + 3160TIP3 H131499 3.719 0.418 8.975 -1.9223 1.3692 -1.6853 + 3160TIP3 H231500 3.714 0.525 9.082 0.5566 -0.2213 0.1247 + 3161TIP3 OH231501 2.588 0.225 8.038 -0.1744 0.3830 0.0044 + 3161TIP3 H131502 2.545 0.294 7.988 -1.3493 -0.8193 -0.7196 + 3161TIP3 H231503 2.533 0.212 8.115 -0.7871 -0.7116 -0.5920 + 3162TIP3 OH231504 1.366 4.049 0.668 -0.7544 0.2586 -0.1193 + 3162TIP3 H131505 1.415 3.975 0.704 0.2345 0.7537 -0.4292 + 3162TIP3 H231506 1.432 4.116 0.651 -1.6822 1.3771 0.5393 + 3163TIP3 OH231507 6.416 6.643 1.713 0.4571 0.3796 -0.0057 + 3163TIP3 H131508 6.393 6.601 1.796 -0.3217 -0.2200 -0.5158 + 3163TIP3 H231509 6.402 6.736 1.730 -0.7630 0.1719 0.2177 + 3164TIP3 OH231510 2.149 1.314 1.043 0.4137 0.4894 0.3225 + 3164TIP3 H131511 2.125 1.405 1.031 1.5728 0.6531 -1.0397 + 3164TIP3 H231512 2.082 1.279 1.102 -0.4905 2.0099 0.2543 + 3165TIP3 OH231513 2.683 2.276 1.471 -0.1294 0.3070 -0.5069 + 3165TIP3 H131514 2.736 2.326 1.408 -2.2359 0.3175 -2.3921 + 3165TIP3 H231515 2.724 2.189 1.472 -0.2964 0.1588 -2.2979 + 3166TIP3 OH231516 7.585 4.209 8.342 -0.5434 -0.1767 0.6954 + 3166TIP3 H131517 7.649 4.191 8.273 -3.3457 -3.1549 -1.4144 + 3166TIP3 H231518 7.612 4.152 8.414 -2.1191 -3.6530 -1.2269 + 3167TIP3 OH231519 1.715 6.253 1.205 -0.0791 0.5427 0.2367 + 3167TIP3 H131520 1.803 6.220 1.189 -1.2395 -2.2907 -0.8483 + 3167TIP3 H231521 1.682 6.198 1.277 -1.2161 1.0933 0.1497 + 3168TIP3 OH231522 2.017 2.554 7.484 -0.2743 0.0385 -0.0354 + 3168TIP3 H131523 2.085 2.611 7.518 -2.4753 1.6655 1.9851 + 3168TIP3 H231524 2.047 2.465 7.503 1.6344 0.6604 -0.0268 + 3169TIP3 OH231525 6.269 4.615 0.284 -0.1152 -0.0226 0.4401 + 3169TIP3 H131526 6.292 4.538 0.337 2.2514 1.2452 1.3959 + 3169TIP3 H231527 6.174 4.620 0.289 -0.2040 -1.9561 1.6893 + 3170TIP3 OH231528 6.771 4.761 1.256 -0.2669 -0.1764 -0.6696 + 3170TIP3 H131529 6.696 4.746 1.314 0.0861 -1.9162 -0.6246 + 3170TIP3 H231530 6.747 4.839 1.206 -0.5054 1.5587 1.9478 + 3171TIP3 OH231531 1.164 1.764 0.484 0.3925 -0.5089 0.0371 + 3171TIP3 H131532 1.203 1.679 0.463 1.5459 0.1806 -0.7433 + 3171TIP3 H231533 1.126 1.752 0.571 -0.6743 -2.2078 -0.5932 + 3172TIP3 OH231534 5.362 4.667 8.546 0.1081 0.5583 0.0087 + 3172TIP3 H131535 5.367 4.590 8.602 -0.1704 0.2677 -0.3672 + 3172TIP3 H231536 5.449 4.707 8.554 0.7438 -0.5920 -0.9299 + 3173TIP3 OH231537 5.962 1.880 7.719 -0.2264 0.0280 0.4678 + 3173TIP3 H131538 5.907 1.861 7.643 -1.0665 1.6234 0.6228 + 3173TIP3 H231539 5.911 1.848 7.794 0.1100 -0.5506 0.4595 + 3174TIP3 OH231540 5.278 6.820 9.455 -0.2721 -0.1324 0.3615 + 3174TIP3 H131541 5.331 6.761 9.402 -0.9600 -0.1032 -0.3892 + 3174TIP3 H231542 5.189 6.810 9.420 -0.6591 0.2604 1.1880 + 3175TIP3 OH231543 6.701 5.038 9.715 0.9160 -0.3404 0.5084 + 3175TIP3 H131544 6.627 5.098 9.702 0.1658 -1.3101 0.1469 + 3175TIP3 H231545 6.743 5.034 9.629 0.2647 -1.2083 0.2139 + 3176TIP3 OH231546 2.622 2.627 9.522 -0.3783 0.8696 0.3500 + 3176TIP3 H131547 2.528 2.616 9.536 -0.4110 -1.2663 -1.1336 + 3176TIP3 H231548 2.628 2.682 9.444 -0.3666 1.3081 0.6538 + 3177TIP3 OH231549 3.118 5.350 9.933 -0.1584 -0.5173 -0.7855 + 3177TIP3 H131550 3.113 5.417 9.866 -2.1284 -0.7490 -0.9086 + 3177TIP3 H231551 3.036 5.356 9.981 0.0436 -2.1614 -0.1395 + 3178TIP3 OH231552 1.055 5.005 0.686 0.5025 0.1097 -0.3209 + 3178TIP3 H131553 1.122 5.046 0.631 1.0514 0.9129 0.9062 + 3178TIP3 H231554 1.094 5.002 0.773 -0.9731 0.4256 0.3885 + 3179TIP3 OH231555 2.450 5.953 9.411 0.1138 -0.0259 -0.1169 + 3179TIP3 H131556 2.510 5.973 9.483 -0.5188 -1.0030 0.7196 + 3179TIP3 H231557 2.364 5.944 9.453 -0.9974 2.9978 -1.5032 + 3180TIP3 OH231558 1.438 4.133 1.320 -0.8804 0.3184 0.0685 + 3180TIP3 H131559 1.419 4.040 1.333 0.0065 0.4546 3.1948 + 3180TIP3 H231560 1.530 4.136 1.295 -0.7977 0.3434 0.3657 + 3181TIP3 OH231561 4.487 5.827 2.128 -0.3089 -0.0334 0.3412 + 3181TIP3 H131562 4.570 5.807 2.085 -0.3828 -0.7973 0.5401 + 3181TIP3 H231563 4.490 5.779 2.210 -1.8448 -1.9019 -0.6096 + 3182TIP3 OH231564 2.616 3.677 9.847 0.1259 -0.2434 -0.5668 + 3182TIP3 H131565 2.668 3.650 9.771 -0.7104 0.2563 -1.3396 + 3182TIP3 H231566 2.567 3.598 9.872 -0.4012 -0.1416 -1.2336 + 3183TIP3 OH231567 1.935 4.419 7.601 -1.0197 -0.2694 -0.0312 + 3183TIP3 H131568 1.952 4.480 7.673 -2.0564 -1.5368 1.3591 + 3183TIP3 H231569 2.016 4.417 7.551 -0.2982 0.7257 1.0599 + 3184TIP3 OH231570 0.066 1.203 1.428 0.4010 1.1429 0.1173 + 3184TIP3 H131571 0.038 1.168 1.513 1.2390 -2.3694 -0.9080 + 3184TIP3 H231572 -0.014 1.210 1.377 0.1335 1.4138 0.5635 + 3185TIP3 OH231573 6.295 5.019 0.061 0.2339 0.8060 0.8721 + 3185TIP3 H131574 6.321 5.098 0.013 0.9847 1.3017 2.0299 + 3185TIP3 H231575 6.200 5.022 0.063 0.2608 2.0565 1.4544 + 3186TIP3 OH231576 4.180 5.714 8.418 -0.3419 0.0410 0.6140 + 3186TIP3 H131577 4.269 5.748 8.421 0.0322 -0.8601 0.1488 + 3186TIP3 H231578 4.137 5.753 8.494 0.2999 0.8769 0.5638 + 3187TIP3 OH231579 4.360 0.155 9.131 0.7479 0.0935 0.0697 + 3187TIP3 H131580 4.386 0.183 9.043 1.2013 -0.0280 0.1583 + 3187TIP3 H231581 4.285 0.098 9.118 -0.5072 1.7208 -0.0874 + 3188TIP3 OH231582 6.143 4.389 9.488 0.4781 -0.0534 0.3100 + 3188TIP3 H131583 6.229 4.428 9.474 1.0482 -0.8076 1.5228 + 3188TIP3 H231584 6.142 4.368 9.582 -1.5510 1.1942 0.6347 + 3189TIP3 OH231585 4.808 2.433 9.565 0.3431 0.4181 -0.2353 + 3189TIP3 H131586 4.848 2.513 9.600 -0.3782 0.2695 0.9585 + 3189TIP3 H231587 4.806 2.448 9.470 1.8065 1.0672 -0.1965 + 3190TIP3 OH231588 6.294 2.036 2.389 -0.3140 -0.7744 0.0167 + 3190TIP3 H131589 6.277 2.077 2.474 -0.2207 -0.5613 -0.0670 + 3190TIP3 H231590 6.331 1.950 2.411 0.5386 -0.3658 0.1918 + 3191TIP3 OH231591 4.912 5.610 0.315 -0.0212 0.4421 0.5882 + 3191TIP3 H131592 4.847 5.620 0.384 0.9642 1.2949 1.4256 + 3191TIP3 H231593 4.915 5.696 0.272 0.0994 0.2203 0.1442 + 3192TIP3 OH231594 6.667 2.941 0.658 -0.1904 0.0040 -0.5860 + 3192TIP3 H131595 6.649 2.916 0.568 -1.3632 -2.1432 0.1577 + 3192TIP3 H231596 6.756 2.977 0.657 -0.5539 0.9528 -2.7181 + 3193TIP3 OH231597 3.998 4.501 2.811 0.1165 0.5140 0.0635 + 3193TIP3 H131598 3.926 4.562 2.795 -1.5146 -1.0246 1.1709 + 3193TIP3 H231599 4.040 4.534 2.890 -2.7100 -1.3290 2.5459 + 3194TIP3 OH231600 4.113 1.718 8.536 -0.0974 0.4217 0.1793 + 3194TIP3 H131601 4.146 1.745 8.450 0.8374 1.3257 0.8030 + 3194TIP3 H231602 4.097 1.625 8.527 4.0001 -0.4743 0.1943 + 3195TIP3 OH231603 0.496 6.284 1.452 0.3408 -0.1839 0.3253 + 3195TIP3 H131604 0.571 6.260 1.398 0.6227 1.5389 -0.1059 + 3195TIP3 H231605 0.421 6.279 1.393 0.7537 2.5617 -0.6139 + 3196TIP3 OH231606 7.406 0.045 7.102 0.3829 0.1755 -0.3269 + 3196TIP3 H131607 7.482 0.104 7.103 0.7662 -0.1426 -3.0798 + 3196TIP3 H231608 7.332 0.101 7.080 0.2157 0.1073 0.0554 + 3197TIP3 OH231609 7.456 7.287 2.156 -0.1066 -0.6174 -0.0428 + 3197TIP3 H131610 7.487 7.202 2.186 1.5916 -0.5161 -1.3733 + 3197TIP3 H231611 7.528 7.347 2.173 -0.5960 0.1959 -0.7135 + 3198TIP3 OH231612 6.488 5.506 8.817 0.3598 0.5168 -0.2243 + 3198TIP3 H131613 6.553 5.438 8.799 1.2534 0.8863 1.4578 + 3198TIP3 H231614 6.412 5.480 8.765 0.4592 -2.0920 0.7949 + 3199TIP3 OH231615 1.516 4.686 1.667 -0.3591 0.4092 0.0065 + 3199TIP3 H131616 1.541 4.764 1.717 -1.4219 0.9888 -0.3466 + 3199TIP3 H231617 1.559 4.697 1.582 -0.9327 0.8909 -0.2317 + 3200TIP3 OH231618 1.547 1.268 0.470 -0.1877 -0.3406 0.4584 + 3200TIP3 H131619 1.465 1.222 0.488 0.3435 -1.6370 -0.2502 + 3200TIP3 H231620 1.573 1.237 0.383 0.2652 1.2526 -0.0162 + 3201TIP3 OH231621 4.844 3.866 1.145 0.3859 0.1059 0.3524 + 3201TIP3 H131622 4.840 3.806 1.071 2.9850 0.3194 -0.0406 + 3201TIP3 H231623 4.898 3.820 1.210 1.8454 1.6873 0.3150 + 3202TIP3 OH231624 5.813 4.006 9.979 0.0729 0.0217 -0.1349 + 3202TIP3 H131625 5.850 4.094 9.966 0.6118 -0.2147 -0.2360 + 3202TIP3 H231626 5.768 4.011 10.064 1.9437 -0.1939 0.9262 + 3203TIP3 OH231627 7.341 5.503 2.505 0.1630 0.1411 -0.1293 + 3203TIP3 H131628 7.420 5.553 2.525 -0.4866 0.7285 1.0953 + 3203TIP3 H231629 7.317 5.463 2.588 -1.4534 0.8997 -0.1900 + 3204TIP3 OH231630 3.798 1.731 2.191 -0.0753 0.0785 -0.4354 + 3204TIP3 H131631 3.813 1.661 2.127 2.6229 -0.8567 1.0349 + 3204TIP3 H231632 3.763 1.686 2.268 0.0691 0.6100 -0.0515 + 3205TIP3 OH231633 2.745 5.127 8.372 0.1437 0.4101 0.8052 + 3205TIP3 H131634 2.748 5.214 8.332 3.5485 0.7144 1.3571 + 3205TIP3 H231635 2.798 5.073 8.313 -0.6516 -0.8933 1.2680 + 3206TIP3 OH231636 4.319 6.423 2.031 -0.1647 0.0412 0.0412 + 3206TIP3 H131637 4.270 6.347 2.062 0.2557 -0.2015 0.1146 + 3206TIP3 H231638 4.360 6.459 2.109 0.8993 -0.5734 -0.2157 + 3207TIP3 OH231639 4.429 5.638 1.815 -0.4759 -0.1732 -0.3999 + 3207TIP3 H131640 4.478 5.633 1.733 -1.3709 0.3458 -0.9737 + 3207TIP3 H231641 4.471 5.572 1.871 2.1434 1.5559 -0.1619 + 3208TIP3 OH231642 2.875 0.128 0.033 0.1660 -0.2158 0.1874 + 3208TIP3 H131643 2.880 0.138 -0.062 -0.3672 0.6875 0.2341 + 3208TIP3 H231644 2.966 0.116 0.061 0.3790 0.0121 -0.3877 + 3209TIP3 OH231645 7.382 1.633 9.375 0.2485 -0.3780 -0.2534 + 3209TIP3 H131646 7.396 1.576 9.299 -0.5187 0.3286 -0.9395 + 3209TIP3 H231647 7.465 1.681 9.385 -0.1208 0.5580 -1.5352 + 3210TIP3 OH231648 2.130 6.750 7.779 -0.4435 0.6315 -0.3294 + 3210TIP3 H131649 2.177 6.832 7.794 -1.7034 1.4558 -0.7326 + 3210TIP3 H231650 2.092 6.759 7.692 -1.8077 0.2383 0.2016 + 3211TIP3 OH231651 6.945 6.214 1.817 -0.1403 -0.0820 -0.1007 + 3211TIP3 H131652 6.932 6.136 1.763 2.1241 -0.6956 0.1434 + 3211TIP3 H231653 7.009 6.266 1.768 0.5356 0.2289 1.0763 + 3212TIP3 OH231654 2.515 2.792 7.352 -0.0338 0.2886 -0.8204 + 3212TIP3 H131655 2.601 2.752 7.363 -1.2068 -1.8902 1.3241 + 3212TIP3 H231656 2.487 2.763 7.265 0.5333 -0.8535 -0.6540 + 3213TIP3 OH231657 4.704 5.662 2.313 0.2556 -0.1073 0.0305 + 3213TIP3 H131658 4.641 5.715 2.361 1.0614 0.2206 0.7655 + 3213TIP3 H231659 4.714 5.706 2.229 -0.2629 0.0113 0.0321 + 3214TIP3 OH231660 5.577 1.975 1.505 0.0626 0.1554 0.2806 + 3214TIP3 H131661 5.559 1.998 1.597 -1.0905 3.2887 -0.5979 + 3214TIP3 H231662 5.665 2.007 1.489 0.5579 -1.0633 0.4225 + 3215TIP3 OH231663 6.536 5.937 2.166 -0.7521 -0.3328 -0.4727 + 3215TIP3 H131664 6.483 6.004 2.123 0.7214 1.1974 0.0089 + 3215TIP3 H231665 6.509 5.939 2.257 -0.3881 -0.0727 -0.3697 + 3216TIP3 OH231666 2.015 3.724 1.197 0.1662 -0.1193 0.0533 + 3216TIP3 H131667 1.929 3.715 1.156 0.6940 2.2123 -1.8015 + 3216TIP3 H231668 2.000 3.702 1.289 -2.2691 -0.3733 -0.3340 + 3217TIP3 OH231669 4.100 6.011 1.733 0.2774 0.0068 0.4728 + 3217TIP3 H131670 4.053 5.950 1.677 1.7424 0.5559 -1.5094 + 3217TIP3 H231671 4.187 5.972 1.744 0.1725 0.1480 2.0027 + 3218TIP3 OH231672 1.622 6.316 0.956 -0.0222 -0.3057 -0.1819 + 3218TIP3 H131673 1.656 6.397 0.918 1.1804 -0.8161 -0.2187 + 3218TIP3 H231674 1.658 6.314 1.044 -0.7255 -0.4045 0.1140 + 3219TIP3 OH231675 6.672 7.489 7.821 -0.4946 0.1175 -0.1164 + 3219TIP3 H131676 6.753 7.450 7.786 -1.1146 -0.9639 -0.4025 + 3219TIP3 H231677 6.619 7.505 7.743 -0.8048 0.2352 0.1223 + 3220TIP3 OH231678 5.405 1.583 3.203 0.1813 -0.4386 0.2241 + 3220TIP3 H131679 5.384 1.491 3.216 -1.3643 0.0456 1.5720 + 3220TIP3 H231680 5.485 1.597 3.253 0.0061 -0.9027 0.6444 + 3221TIP3 OH231681 1.837 2.230 2.166 0.1959 0.4931 0.6242 + 3221TIP3 H131682 1.914 2.282 2.143 -0.3158 0.5639 -1.0131 + 3221TIP3 H231683 1.874 2.149 2.201 1.0455 0.1860 -0.9012 + 3222TIP3 OH231684 1.937 0.786 0.194 0.1225 0.3448 0.9122 + 3222TIP3 H131685 2.021 0.745 0.215 0.8430 -0.2467 -2.5373 + 3222TIP3 H231686 1.960 0.875 0.167 -0.5807 0.7409 1.5933 + 3223TIP3 OH231687 7.001 0.750 2.732 -0.1337 -0.1311 -0.9089 + 3223TIP3 H131688 6.923 0.806 2.734 0.7318 1.1241 -1.3115 + 3223TIP3 H231689 7.050 0.775 2.811 -0.1358 -0.9180 -0.6563 + 3224TIP3 OH231690 4.330 6.041 7.500 -0.5570 -0.9361 -0.1870 + 3224TIP3 H131691 4.259 6.025 7.438 0.3782 -1.9906 -1.0296 + 3224TIP3 H231692 4.289 6.034 7.586 -1.5123 -1.3419 -0.6604 + 3225TIP3 OH231693 3.865 6.892 0.971 0.5810 -0.2005 0.3122 + 3225TIP3 H131694 3.960 6.900 0.962 0.2352 3.0865 -2.2858 + 3225TIP3 H231695 3.838 6.975 1.011 -1.4855 1.0426 -3.2519 + 3226TIP3 OH231696 0.794 5.318 7.783 -0.2609 -0.0383 0.2792 + 3226TIP3 H131697 0.718 5.375 7.793 0.2446 0.8150 -0.4940 + 3226TIP3 H231698 0.857 5.351 7.847 -0.7012 -1.0549 1.2597 + 3227TIP3 OH231699 0.242 0.920 8.758 0.0557 0.3434 0.8645 + 3227TIP3 H131700 0.180 0.849 8.740 0.6035 -0.0265 0.4130 + 3227TIP3 H231701 0.259 0.959 8.672 0.3108 0.5656 1.0133 + 3228TIP3 OH231702 2.636 1.162 6.810 -0.3177 -0.3796 -0.1109 + 3228TIP3 H131703 2.650 1.104 6.735 -0.4566 -1.1533 0.4407 + 3228TIP3 H231704 2.713 1.147 6.866 -0.0657 0.4159 -0.2421 + 3229TIP3 OH231705 6.217 6.211 7.027 0.5829 0.1616 -0.1510 + 3229TIP3 H131706 6.125 6.220 7.053 0.7581 3.3296 -0.2471 + 3229TIP3 H231707 6.265 6.217 7.110 0.7654 -0.0476 -0.2424 + 3230TIP3 OH231708 7.491 0.526 8.324 -0.2384 -0.5575 -0.2274 + 3230TIP3 H131709 7.407 0.517 8.280 0.6481 -0.0892 -2.0962 + 3230TIP3 H231710 7.538 0.445 8.303 -0.7553 -1.5529 2.1394 + 3231TIP3 OH231711 5.224 7.203 2.179 0.2498 -0.1359 0.4715 + 3231TIP3 H131712 5.205 7.118 2.140 0.9938 -0.1493 0.1151 + 3231TIP3 H231713 5.139 7.239 2.202 -0.0546 -1.1486 0.9910 + 3232TIP3 OH231714 5.355 5.190 9.690 1.1569 -0.2546 0.0968 + 3232TIP3 H131715 5.278 5.216 9.739 0.9332 -0.9072 0.1041 + 3232TIP3 H231716 5.426 5.242 9.727 0.7990 0.0347 0.3828 + 3233TIP3 OH231717 5.731 3.350 8.763 -0.1354 0.0642 -0.2438 + 3233TIP3 H131718 5.727 3.255 8.756 -0.4284 0.1790 -4.1104 + 3233TIP3 H231719 5.810 3.375 8.716 -0.5042 1.7641 -0.0482 + 3234TIP3 OH231720 3.406 0.068 2.383 0.0662 -0.4180 -0.0445 + 3234TIP3 H131721 3.491 0.094 2.420 -0.5549 -0.4295 1.4286 + 3234TIP3 H231722 3.347 0.064 2.457 -0.8944 -1.8774 -0.8334 + 3235TIP3 OH231723 6.463 1.225 9.305 0.1050 0.0677 -0.1791 + 3235TIP3 H131724 6.383 1.242 9.255 -0.8300 -0.2010 1.1922 + 3235TIP3 H231725 6.513 1.164 9.250 -1.6255 -1.4899 -0.0727 + 3236TIP3 OH231726 5.662 3.223 6.992 -0.3494 0.2808 0.1608 + 3236TIP3 H131727 5.576 3.265 6.997 -2.0227 -2.8542 -0.2329 + 3236TIP3 H231728 5.685 3.227 6.899 0.2501 1.5751 0.3362 + 3237TIP3 OH231729 4.614 4.514 7.742 0.6782 -0.2016 -0.0458 + 3237TIP3 H131730 4.705 4.511 7.714 0.9022 2.2829 0.2096 + 3237TIP3 H231731 4.565 4.480 7.667 1.7490 -0.8759 -0.4647 + 3238TIP3 OH231732 4.260 7.434 2.538 0.5029 -0.3862 -1.1734 + 3238TIP3 H131733 4.220 7.478 2.463 1.4114 0.8176 -0.9857 + 3238TIP3 H231734 4.201 7.361 2.557 -0.8800 0.5380 -1.7163 + 3239TIP3 OH231735 4.430 3.777 8.772 -0.2205 0.2513 -0.2637 + 3239TIP3 H131736 4.360 3.835 8.802 -1.0939 -1.3199 0.8576 + 3239TIP3 H231737 4.455 3.812 8.686 -1.0855 1.9337 0.1315 + 3240TIP3 OH231738 2.168 1.298 8.096 -0.4814 -0.1932 0.0866 + 3240TIP3 H131739 2.175 1.386 8.059 -1.1926 0.8625 2.2874 + 3240TIP3 H231740 2.226 1.245 8.042 0.8855 1.8616 -0.6032 + 3241TIP3 OH231741 5.502 7.549 9.278 0.1786 -0.3778 0.0410 + 3241TIP3 H131742 5.529 7.463 9.247 1.7234 0.6321 -1.6834 + 3241TIP3 H231743 5.584 7.593 9.302 -0.6329 0.3919 1.5530 + 3242TIP3 OH231744 3.998 7.356 0.674 0.1820 -0.1955 0.4078 + 3242TIP3 H131745 4.044 7.428 0.632 -0.8018 -0.8899 -1.9757 + 3242TIP3 H231746 4.035 7.353 0.763 2.9831 0.7917 -0.6072 + 3243TIP3 OH231747 5.114 0.991 8.054 -0.6520 -0.0149 0.5435 + 3243TIP3 H131748 5.029 1.005 8.012 0.5889 1.6330 -1.6279 + 3243TIP3 H231749 5.138 1.077 8.089 0.9048 0.0088 -0.4943 + 3244TIP3 OH231750 3.092 4.738 9.171 -0.1397 0.4520 -0.2694 + 3244TIP3 H131751 3.126 4.796 9.103 2.0501 -0.3108 0.0924 + 3244TIP3 H231752 3.122 4.778 9.253 1.4549 -1.1419 -0.0212 + 3245TIP3 OH231753 7.402 7.439 0.344 0.0570 0.2330 0.6275 + 3245TIP3 H131754 7.365 7.465 0.428 -0.3307 0.8450 0.2754 + 3245TIP3 H231755 7.468 7.505 0.325 -0.5734 0.6897 -0.0280 + 3246TIP3 OH231756 6.592 5.353 2.429 -0.1542 -0.5232 0.0600 + 3246TIP3 H131757 6.648 5.328 2.356 -2.7406 -1.3800 -1.7903 + 3246TIP3 H231758 6.599 5.448 2.434 2.4050 -0.6912 0.7978 + 3247TIP3 OH231759 4.945 2.519 9.038 -0.2356 0.1975 -0.4090 + 3247TIP3 H131760 4.917 2.606 9.009 -1.5750 0.1070 0.5127 + 3247TIP3 H231761 5.034 2.532 9.071 0.5348 0.6994 -2.5074 + 3248TIP3 OH231762 4.516 6.369 1.358 0.4738 -0.3225 -0.0831 + 3248TIP3 H131763 4.427 6.386 1.328 0.4364 -2.3900 -1.2849 + 3248TIP3 H231764 4.505 6.340 1.449 -0.1864 -1.3731 -0.4811 + 3249TIP3 OH231765 6.974 5.981 8.801 0.0799 -0.4839 0.8289 + 3249TIP3 H131766 7.029 5.939 8.736 -2.0788 -0.3272 -1.2665 + 3249TIP3 H231767 7.034 6.034 8.853 1.8305 0.4456 -1.8955 + 3250TIP3 OH231768 2.422 2.035 7.272 0.0004 0.3167 0.1600 + 3250TIP3 H131769 2.393 2.114 7.226 0.9969 0.4780 -0.2323 + 3250TIP3 H231770 2.394 2.048 7.362 0.2950 1.2125 0.1399 + 3251TIP3 OH231771 5.008 7.049 1.194 0.2098 0.9371 0.3714 + 3251TIP3 H131772 4.932 6.992 1.207 1.4698 -0.9199 -0.1170 + 3251TIP3 H231773 5.000 7.080 1.104 0.7757 -0.4457 -0.1745 + 3252TIP3 OH231774 3.383 0.705 8.686 0.0332 0.2674 -0.1345 + 3252TIP3 H131775 3.443 0.696 8.760 -0.1609 -0.6931 -0.0734 + 3252TIP3 H231776 3.419 0.645 8.620 -1.4134 -1.1326 0.2876 + 3253TIP3 OH231777 1.789 3.605 7.732 -0.2197 0.0808 0.0331 + 3253TIP3 H131778 1.721 3.672 7.735 -0.0375 0.2864 -0.3521 + 3253TIP3 H231779 1.784 3.562 7.818 -0.8040 0.1204 0.0246 + 3254TIP3 OH231780 1.960 2.344 2.521 0.1539 0.0652 0.2563 + 3254TIP3 H131781 1.941 2.267 2.576 -1.3032 1.0393 1.1616 + 3254TIP3 H231782 2.049 2.328 2.489 -0.5937 -2.6814 -0.7517 + 3255TIP3 OH231783 2.511 2.047 2.711 -0.0930 0.2056 0.0256 + 3255TIP3 H131784 2.601 2.034 2.740 -0.4435 -0.2883 0.9465 + 3255TIP3 H231785 2.477 2.113 2.771 -0.3590 0.3553 -0.2897 + 3256TIP3 OH231786 6.616 6.021 1.468 0.3459 0.0108 0.2902 + 3256TIP3 H131787 6.683 5.979 1.521 2.0428 1.4897 -0.5843 + 3256TIP3 H231788 6.567 5.948 1.430 2.0431 -1.1560 0.2244 + 3257TIP3 OH231789 2.098 3.642 1.966 -0.2749 -0.2975 -0.5388 + 3257TIP3 H131790 2.184 3.661 2.002 -0.0286 -0.6550 -0.9257 + 3257TIP3 H231791 2.073 3.558 2.005 -0.9426 0.3378 0.4332 + 3258TIP3 OH231792 4.226 2.928 9.149 -0.5089 0.0389 -0.0685 + 3258TIP3 H131793 4.169 2.997 9.181 -1.2429 -0.9014 0.7294 + 3258TIP3 H231794 4.190 2.848 9.187 -0.1538 -0.8867 -1.5752 + 3259TIP3 OH231795 4.728 1.072 8.175 -0.1245 -0.2629 -0.2023 + 3259TIP3 H131796 4.759 1.037 8.091 2.4925 -2.6884 1.5775 + 3259TIP3 H231797 4.635 1.049 8.178 -0.1470 -0.6057 -2.1962 + 3260TIP3 OH231798 7.138 0.789 2.950 0.5099 -0.5878 0.1858 + 3260TIP3 H131799 7.169 0.698 2.950 0.9474 -0.4551 1.0299 + 3260TIP3 H231800 7.085 0.795 3.029 3.1059 0.7098 1.9741 + 3261TIP3 OH231801 1.026 7.330 8.049 -0.1077 0.1219 -0.3450 + 3261TIP3 H131802 1.095 7.389 8.079 -0.0551 0.7904 -1.7101 + 3261TIP3 H231803 1.025 7.260 8.114 0.5073 1.1047 0.7739 + 3262TIP3 OH231804 4.817 2.718 0.354 -0.3829 -0.2290 -0.1706 + 3262TIP3 H131805 4.903 2.676 0.362 -1.0941 -2.6569 -3.0577 + 3262TIP3 H231806 4.755 2.650 0.381 -1.4822 1.0626 0.6932 + 3263TIP3 OH231807 7.192 0.923 7.591 -0.0509 -0.1243 0.3069 + 3263TIP3 H131808 7.164 0.940 7.501 1.0063 -2.0984 -0.4427 + 3263TIP3 H231809 7.111 0.902 7.638 -0.5086 0.0771 -0.3751 + 3264TIP3 OH231810 3.109 4.512 1.047 0.4926 -0.3033 0.3082 + 3264TIP3 H131811 3.186 4.461 1.075 1.8712 1.9148 0.8377 + 3264TIP3 H231812 3.142 4.602 1.039 -2.1063 0.7673 0.7034 + 3265TIP3 OH231813 4.546 1.261 2.550 0.0698 0.6209 0.0407 + 3265TIP3 H131814 4.540 1.327 2.619 1.9158 0.1546 0.6934 + 3265TIP3 H231815 4.624 1.285 2.501 0.2278 -0.5374 -0.3008 + 3266TIP3 OH231816 1.533 2.587 0.509 -0.5601 -0.0398 0.1909 + 3266TIP3 H131817 1.586 2.662 0.483 -1.1989 -0.0960 -1.3632 + 3266TIP3 H231818 1.534 2.529 0.433 1.0878 -2.3387 1.8052 + 3267TIP3 OH231819 1.257 2.620 9.073 -0.0432 -0.3679 -0.3965 + 3267TIP3 H131820 1.328 2.684 9.070 0.6029 -1.0288 0.4848 + 3267TIP3 H231821 1.201 2.643 8.998 1.1987 0.0288 -1.2391 + 3268TIP3 OH231822 5.247 6.621 1.339 -0.4230 -0.2523 -0.1267 + 3268TIP3 H131823 5.184 6.655 1.275 -1.1822 0.2217 0.8474 + 3268TIP3 H231824 5.193 6.591 1.412 0.4061 -1.1846 0.1197 + 3269TIP3 OH231825 7.434 2.196 0.741 0.5462 0.0519 0.1599 + 3269TIP3 H131826 7.455 2.204 0.648 1.2980 -1.7465 0.1253 + 3269TIP3 H231827 7.406 2.283 0.767 -0.7197 0.3714 -1.9994 + 3270TIP3 OH231828 0.535 0.567 7.863 0.0745 0.2526 0.3538 + 3270TIP3 H131829 0.558 0.645 7.812 0.6423 1.0186 1.7211 + 3270TIP3 H231830 0.541 0.495 7.801 0.6803 1.1624 -0.6732 + 3271TIP3 OH231831 3.820 1.686 3.110 0.1048 -0.0962 -0.1212 + 3271TIP3 H131832 3.814 1.591 3.098 0.9569 -0.4705 1.9835 + 3271TIP3 H231833 3.906 1.709 3.075 0.9912 -0.5607 1.6545 + 3272TIP3 OH231834 6.159 3.076 0.919 -0.3765 -0.0333 0.3534 + 3272TIP3 H131835 6.194 2.988 0.903 -0.9727 -0.1215 -0.5452 + 3272TIP3 H231836 6.108 3.096 0.840 -0.7714 0.8580 0.8234 + 3273TIP3 OH231837 5.181 5.435 1.298 -0.1277 0.2775 0.6160 + 3273TIP3 H131838 5.169 5.490 1.220 2.3143 2.0224 1.3396 + 3273TIP3 H231839 5.188 5.346 1.263 -4.0762 0.2440 -0.6105 + 3274TIP3 OH231840 3.295 6.366 7.874 0.6020 -0.2589 -0.2500 + 3274TIP3 H131841 3.249 6.299 7.823 0.3410 0.3086 -0.7725 + 3274TIP3 H231842 3.225 6.410 7.923 0.2765 1.7418 -2.3256 + 3275TIP3 OH231843 6.895 4.569 8.384 0.2119 0.1909 0.5699 + 3275TIP3 H131844 6.975 4.532 8.422 -0.4675 -1.0407 0.8579 + 3275TIP3 H231845 6.836 4.494 8.376 0.6540 0.0785 -3.9144 + 3276TIP3 OH231846 0.972 1.507 9.422 0.3489 -0.8805 0.0236 + 3276TIP3 H131847 0.952 1.569 9.492 0.1202 -0.4794 -0.3913 + 3276TIP3 H231848 0.886 1.474 9.395 0.4500 -1.1672 0.0466 + 3277TIP3 OH231849 2.063 7.584 0.033 0.4433 -0.3346 0.4240 + 3277TIP3 H131850 2.110 7.550 0.110 -2.1751 -1.5226 1.6317 + 3277TIP3 H231851 2.051 7.677 0.052 -1.3344 -0.8582 2.2079 + 3278TIP3 OH231852 2.610 4.135 2.569 -0.5853 0.1594 -0.2030 + 3278TIP3 H131853 2.659 4.071 2.622 -0.9186 0.1417 0.0875 + 3278TIP3 H231854 2.632 4.220 2.609 0.7796 0.3587 -1.3043 + 3279TIP3 OH231855 3.160 4.029 2.202 -0.2208 -0.3243 0.0583 + 3279TIP3 H131856 3.132 3.940 2.220 -0.5921 -0.6768 -1.9645 + 3279TIP3 H231857 3.118 4.082 2.270 -0.2927 -1.6227 1.0711 + 3280TIP3 OH231858 0.880 2.322 1.132 0.2293 0.3870 -0.2934 + 3280TIP3 H131859 0.891 2.346 1.040 0.3292 -0.1360 -0.4202 + 3280TIP3 H231860 0.970 2.312 1.165 0.2061 1.3127 0.0601 + 3281TIP3 OH231861 2.457 3.964 9.577 0.0096 -0.3218 0.2294 + 3281TIP3 H131862 2.384 3.903 9.588 -0.7622 0.3203 -0.9949 + 3281TIP3 H231863 2.479 3.992 9.666 0.6345 -2.6118 0.8520 + 3282TIP3 OH231864 6.789 3.811 1.757 0.3020 -0.2098 0.1301 + 3282TIP3 H131865 6.771 3.721 1.729 -2.1242 -0.3637 1.8552 + 3282TIP3 H231866 6.761 3.813 1.848 1.3193 2.0609 0.4510 + 3283TIP3 OH231867 6.308 1.932 2.103 0.1326 0.4274 -0.2151 + 3283TIP3 H131868 6.312 1.900 2.193 0.6392 -1.2864 -0.7998 + 3283TIP3 H231869 6.396 1.916 2.068 -0.0846 0.9762 -1.0389 + 3284TIP3 OH231870 1.549 4.395 2.135 -0.4487 -0.3187 0.1856 + 3284TIP3 H131871 1.545 4.314 2.185 -2.7748 -0.7540 -0.5824 + 3284TIP3 H231872 1.543 4.368 2.044 0.3218 0.6336 -0.1608 + 3285TIP3 OH231873 1.356 2.761 1.607 -0.4969 -0.1286 -0.2261 + 3285TIP3 H131874 1.365 2.698 1.679 0.5082 1.1602 0.8052 + 3285TIP3 H231875 1.440 2.807 1.604 -1.6086 1.9935 -0.1797 + 3286TIP3 OH231876 7.257 4.233 1.513 0.1143 -0.1710 0.0237 + 3286TIP3 H131877 7.341 4.258 1.474 -0.9492 -0.0460 -2.3593 + 3286TIP3 H231878 7.197 4.303 1.488 -1.4533 -1.8758 -1.2536 + 3287TIP3 OH231879 4.095 0.103 0.285 0.3757 0.7120 -0.0520 + 3287TIP3 H131880 4.042 0.024 0.288 1.0931 0.2382 0.5883 + 3287TIP3 H231881 4.084 0.142 0.372 -0.3445 1.5737 -0.5166 + 3288TIP3 OH231882 4.892 1.952 8.865 0.5308 -0.5288 0.4065 + 3288TIP3 H131883 4.857 2.034 8.830 -0.2043 -1.3745 -0.9096 + 3288TIP3 H231884 4.821 1.916 8.918 0.8777 -0.2896 1.0412 + 3289TIP3 OH231885 3.028 4.209 6.634 0.3808 0.3774 -0.6423 + 3289TIP3 H131886 3.073 4.143 6.686 0.3909 -0.4532 -1.6743 + 3289TIP3 H231887 3.022 4.285 6.692 0.8329 -0.3457 0.3853 + 3290TIP3 OH231888 1.959 7.217 9.064 -0.4744 0.3384 -0.5522 + 3290TIP3 H131889 1.947 7.144 9.003 0.4016 -1.3169 1.1884 + 3290TIP3 H231890 2.053 7.225 9.075 -0.5867 1.2041 -0.0593 + 3291TIP3 OH231891 1.812 2.627 0.255 0.3931 -0.8833 -0.1060 + 3291TIP3 H131892 1.733 2.679 0.239 0.0659 -0.7525 1.6941 + 3291TIP3 H231893 1.794 2.543 0.213 0.0047 -0.3083 -1.1369 + 3292TIP3 OH231894 4.426 1.876 1.343 0.7250 0.0766 -0.0178 + 3292TIP3 H131895 4.520 1.896 1.341 1.1942 -1.8843 -2.0287 + 3292TIP3 H231896 4.400 1.893 1.433 2.7197 1.8104 0.3258 + 3293TIP3 OH231897 1.046 0.797 7.781 -0.5839 -0.7152 0.6569 + 3293TIP3 H131898 1.064 0.866 7.718 -2.1481 -1.7494 -1.0225 + 3293TIP3 H231899 1.042 0.842 7.866 2.4774 0.5719 0.2273 + 3294TIP3 OH231900 6.368 2.504 2.897 -0.0980 -0.2648 0.4678 + 3294TIP3 H131901 6.357 2.590 2.856 -2.0506 -0.6311 0.1551 + 3294TIP3 H231902 6.400 2.524 2.985 -1.2078 0.8544 0.6500 + 3295TIP3 OH231903 0.894 6.833 2.000 0.5103 0.2866 0.1561 + 3295TIP3 H131904 0.941 6.821 2.083 0.6503 0.5777 0.1199 + 3295TIP3 H231905 0.896 6.928 1.985 -0.3802 0.3450 0.3224 + 3296TIP3 OH231906 2.283 3.091 7.946 0.1410 0.3946 -0.6566 + 3296TIP3 H131907 2.359 3.138 7.914 -1.5413 2.3651 -2.0411 + 3296TIP3 H231908 2.261 3.134 8.029 0.4875 -0.1425 -0.2802 + 3297TIP3 OH231909 2.428 7.279 7.432 -0.3830 0.4576 -0.0134 + 3297TIP3 H131910 2.420 7.193 7.473 -2.8196 -0.0970 -1.4205 + 3297TIP3 H231911 2.507 7.274 7.379 0.7877 -0.0597 1.6796 + 3298TIP3 OH231912 3.246 2.905 2.298 -0.0974 0.5001 0.2610 + 3298TIP3 H131913 3.317 2.916 2.361 -0.1198 0.3966 0.3053 + 3298TIP3 H231914 3.268 2.825 2.250 0.3464 1.0280 -0.4365 + 3299TIP3 OH231915 3.778 3.120 8.967 0.2335 0.1833 0.0349 + 3299TIP3 H131916 3.853 3.174 8.942 -0.2232 1.3968 1.1633 + 3299TIP3 H231917 3.729 3.174 9.028 -0.0649 -1.6389 1.5024 + 3300TIP3 OH231918 0.739 0.792 3.690 -0.3373 -0.1250 0.1218 + 3300TIP3 H131919 0.646 0.799 3.713 -0.8962 -2.5501 -1.1007 + 3300TIP3 H231920 0.742 0.819 3.598 0.2769 0.4484 0.3059 + 3301TIP3 OH231921 3.817 2.367 7.182 0.2103 0.1605 0.3579 + 3301TIP3 H131922 3.803 2.287 7.131 -1.4874 1.7558 -1.9135 + 3301TIP3 H231923 3.891 2.410 7.138 2.2852 -0.8582 2.6340 + 3302TIP3 OH231924 5.789 3.186 7.349 -0.3620 0.0452 -0.1454 + 3302TIP3 H131925 5.710 3.237 7.332 -0.4758 -0.1339 -0.1529 + 3302TIP3 H231926 5.774 3.145 7.433 -0.6454 -0.6885 -0.5475 + 3303TIP3 OH231927 4.265 3.562 2.570 0.1629 -0.1945 0.3445 + 3303TIP3 H131928 4.242 3.533 2.482 -0.6448 -0.8897 0.7806 + 3303TIP3 H231929 4.253 3.485 2.625 -2.2993 0.9612 1.5714 + 3304TIP3 OH231930 0.670 3.156 9.949 -0.1404 -0.3261 -0.3995 + 3304TIP3 H131931 0.758 3.193 9.948 -0.1532 -0.2922 -0.3200 + 3304TIP3 H231932 0.644 3.153 9.857 -0.9931 1.9211 -0.2975 + 3305TIP3 OH231933 3.182 7.589 1.135 0.5792 0.3856 -0.6048 + 3305TIP3 H131934 3.206 7.577 1.043 1.1969 -1.0521 -0.2844 + 3305TIP3 H231935 3.189 7.501 1.174 0.5834 1.0023 0.8713 + 3306TIP3 OH231936 4.261 1.362 2.639 -0.0255 0.2243 -0.4358 + 3306TIP3 H131937 4.277 1.271 2.614 -2.2337 -1.1479 2.5955 + 3306TIP3 H231938 4.195 1.394 2.577 -0.2396 -0.6918 -0.6847 + 3307TIP3 OH231939 2.277 2.404 2.566 0.0752 -0.3001 0.2323 + 3307TIP3 H131940 2.335 2.346 2.517 2.6764 0.5392 2.0691 + 3307TIP3 H231941 2.268 2.362 2.652 -0.4036 0.5604 0.6200 + 3308TIP3 OH231942 1.544 3.053 9.963 -0.1308 0.3405 0.5838 + 3308TIP3 H131943 1.596 2.978 9.933 -0.3353 -0.1739 1.4544 + 3308TIP3 H231944 1.563 3.123 9.901 1.8211 0.2445 1.0071 + 3309TIP3 OH231945 0.293 0.978 1.174 -0.1224 0.9379 1.0839 + 3309TIP3 H131946 0.236 0.920 1.224 0.2357 1.3609 2.0028 + 3309TIP3 H231947 0.372 0.987 1.228 -0.0836 2.1105 0.8663 + 3310TIP3 OH231948 0.767 7.017 8.508 -0.6559 0.0019 -0.2852 + 3310TIP3 H131949 0.687 7.044 8.463 -0.5567 0.8859 0.0548 + 3310TIP3 H231950 0.806 7.098 8.540 -0.5150 -0.5571 1.0325 + 3311TIP3 OH231951 5.623 5.529 8.233 0.4038 0.5819 -0.1383 + 3311TIP3 H131952 5.550 5.526 8.294 2.9126 0.2633 3.0974 + 3311TIP3 H231953 5.610 5.610 8.184 -1.7823 0.8164 0.6965 + 3312TIP3 OH231954 6.407 2.549 7.288 0.1674 -0.0083 0.5552 + 3312TIP3 H131955 6.493 2.550 7.329 0.6927 2.2718 -0.4509 + 3312TIP3 H231956 6.425 2.533 7.195 -0.7001 -1.6050 0.6353 + 3313TIP3 OH231957 6.360 1.028 0.635 -0.0086 0.0783 0.4960 + 3313TIP3 H131958 6.448 1.059 0.610 -0.6870 2.4261 0.8635 + 3313TIP3 H231959 6.311 1.030 0.553 0.1424 -0.8768 0.3659 + 3314TIP3 OH231960 5.912 1.079 2.536 0.9188 0.4212 -0.1331 + 3314TIP3 H131961 5.947 1.013 2.477 0.1578 -1.1268 1.0674 + 3314TIP3 H231962 5.950 1.058 2.621 0.0442 1.0319 0.4282 + 3315TIP3 OH231963 3.628 5.905 0.365 0.3570 0.6280 0.4669 + 3315TIP3 H131964 3.547 5.891 0.317 0.5364 -0.6694 0.5229 + 3315TIP3 H231965 3.676 5.970 0.313 -0.8143 1.6005 0.5759 + 3316TIP3 OH231966 7.186 0.935 0.541 0.4387 -0.2244 -0.0604 + 3316TIP3 H131967 7.156 0.996 0.609 0.7402 -1.0328 0.8086 + 3316TIP3 H231968 7.281 0.939 0.544 0.4898 -1.6598 0.8698 + 3317TIP3 OH231969 0.331 0.853 7.385 -0.2775 0.5293 0.4261 + 3317TIP3 H131970 0.352 0.935 7.429 -0.5837 0.9240 -0.1535 + 3317TIP3 H231971 0.240 0.836 7.408 -0.0666 0.0767 0.9611 + 3318TIP3 OH231972 2.724 3.186 0.946 0.3191 -0.2211 -0.1916 + 3318TIP3 H131973 2.714 3.242 1.022 1.4151 -1.4180 0.8844 + 3318TIP3 H231974 2.802 3.219 0.901 1.2579 -1.1330 0.7143 + 3319TIP3 OH231975 3.605 3.681 7.511 0.0314 -0.0010 -0.1727 + 3319TIP3 H131976 3.563 3.693 7.426 -0.8031 1.3533 0.4051 + 3319TIP3 H231977 3.537 3.702 7.575 0.5381 -1.3571 0.8554 + 3320TIP3 OH231978 3.741 5.401 8.497 0.2566 -0.2748 -0.6743 + 3320TIP3 H131979 3.817 5.366 8.451 -0.7796 -0.9738 -1.9307 + 3320TIP3 H231980 3.704 5.466 8.437 0.8658 1.4406 0.6969 + 3321TIP3 OH231981 6.425 4.060 9.633 0.1656 0.1067 0.3738 + 3321TIP3 H131982 6.484 4.134 9.650 -0.7100 0.9547 -0.1483 + 3321TIP3 H231983 6.482 3.984 9.631 1.0437 0.6992 1.3651 + 3322TIP3 OH231984 3.041 5.828 9.666 -0.0842 -0.5481 -0.0383 + 3322TIP3 H131985 3.135 5.821 9.683 0.7901 1.5986 -3.1648 + 3322TIP3 H231986 3.026 5.766 9.594 -0.3656 1.1559 -1.5160 + 3323TIP3 OH231987 1.904 3.835 0.925 -0.5949 -0.0027 0.1461 + 3323TIP3 H131988 1.963 3.760 0.923 -0.5170 0.0709 -0.4892 + 3323TIP3 H231989 1.817 3.798 0.912 -0.6632 -0.0843 0.8254 + 3324TIP3 OH231990 3.290 0.583 9.494 -0.0185 -0.7459 0.0948 + 3324TIP3 H131991 3.354 0.558 9.427 0.9957 -1.6780 1.3738 + 3324TIP3 H231992 3.242 0.655 9.454 1.5337 -0.2925 -1.0756 + 3325TIP3 OH231993 7.105 0.769 9.375 -0.4876 -0.0165 0.2693 + 3325TIP3 H131994 7.132 0.856 9.345 0.0559 -0.7778 -1.5559 + 3325TIP3 H231995 7.018 0.783 9.411 -0.9972 1.0655 -1.2750 + 3326TIP3 OH231996 0.901 4.049 2.729 -0.3518 -0.0706 0.6195 + 3326TIP3 H131997 0.959 4.078 2.658 0.1306 0.3419 1.1686 + 3326TIP3 H231998 0.925 4.105 2.803 0.1392 -1.4260 1.5255 + 3327TIP3 OH231999 2.310 6.743 9.140 -0.3272 0.5820 0.0277 + 3327TIP3 H132000 2.288 6.729 9.232 -0.7948 0.2078 -0.1360 + 3327TIP3 H232001 2.297 6.658 9.099 -1.4119 1.0513 -0.6382 + 3328TIP3 OH232002 1.569 2.527 8.265 0.3440 0.3038 -0.1341 + 3328TIP3 H132003 1.656 2.510 8.229 1.1530 -0.4426 1.9963 + 3328TIP3 H232004 1.557 2.459 8.331 -1.0268 1.5758 0.9942 + 3329TIP3 OH232005 5.448 2.344 0.648 -0.0488 -0.2408 0.4196 + 3329TIP3 H132006 5.542 2.358 0.647 -0.1689 0.5827 -0.3038 + 3329TIP3 H232007 5.415 2.404 0.715 -0.0292 -0.7712 0.9103 + 3330TIP3 OH232008 5.785 1.410 7.219 -0.1370 -0.1563 -0.0173 + 3330TIP3 H132009 5.694 1.380 7.226 -0.7109 1.3131 -0.6899 + 3330TIP3 H232010 5.821 1.360 7.146 -0.1141 -1.3979 0.8233 + 3331TIP3 OH232011 1.648 4.621 0.068 0.0433 0.0507 0.6295 + 3331TIP3 H132012 1.649 4.717 0.064 -0.9104 0.0560 0.2318 + 3331TIP3 H232013 1.686 4.593 -0.015 -0.4130 0.0888 0.4069 + 3332TIP3 OH232014 6.761 6.361 9.660 0.0791 0.2183 -0.2556 + 3332TIP3 H132015 6.760 6.432 9.597 0.4683 0.6225 0.1809 + 3332TIP3 H232016 6.828 6.301 9.628 2.2473 1.7427 1.1476 + 3333TIP3 OH232017 1.052 5.162 8.560 -0.6675 -0.0155 0.3002 + 3333TIP3 H132018 1.018 5.150 8.471 -0.4916 -0.4673 0.2901 + 3333TIP3 H232019 1.139 5.123 8.558 -0.9631 -0.7417 0.8685 + 3334TIP3 OH232020 0.231 7.506 1.318 0.4148 0.4853 -0.2767 + 3334TIP3 H132021 0.193 7.488 1.232 -1.6950 0.6238 0.5555 + 3334TIP3 H232022 0.193 7.439 1.375 0.8278 1.1328 0.7952 + 3335TIP3 OH232023 2.899 1.799 8.545 0.1023 0.2581 0.2006 + 3335TIP3 H132024 2.896 1.874 8.604 -1.8756 -0.1500 0.6907 + 3335TIP3 H232025 2.819 1.806 8.493 -0.4963 -1.8513 0.7374 + 3336TIP3 OH232026 2.438 5.327 8.063 0.4656 -0.2385 -0.3319 + 3336TIP3 H132027 2.529 5.322 8.091 0.9232 -1.9923 -1.9281 + 3336TIP3 H232028 2.422 5.421 8.050 1.4423 0.2606 1.6690 + 3337TIP3 OH232029 2.177 1.301 8.934 0.5358 -0.0917 0.3076 + 3337TIP3 H132030 2.241 1.367 8.907 0.7534 0.6634 2.4704 + 3337TIP3 H232031 2.117 1.293 8.860 1.4778 1.3106 -0.6411 + 3338TIP3 OH232032 2.027 7.586 8.919 -0.1828 -0.2086 0.0750 + 3338TIP3 H132033 2.108 7.624 8.884 0.9509 -1.7525 0.9136 + 3338TIP3 H232034 1.962 7.655 8.908 1.5696 1.6450 0.7152 + 3339TIP3 OH232035 2.355 3.104 9.142 0.0062 -0.2686 0.1466 + 3339TIP3 H132036 2.285 3.046 9.173 1.0553 -0.6270 1.9888 + 3339TIP3 H232037 2.364 3.169 9.212 1.2374 0.0224 -0.2721 + 3340TIP3 OH232038 0.539 6.166 2.727 -0.1028 -0.3112 0.3801 + 3340TIP3 H132039 0.566 6.251 2.762 0.6046 0.5182 -1.9845 + 3340TIP3 H232040 0.619 6.114 2.726 -0.3793 -0.7634 1.1178 + 3341TIP3 OH232041 6.380 0.827 1.457 0.2020 0.2266 -0.0614 + 3341TIP3 H132042 6.297 0.817 1.411 -0.2622 1.7051 0.3949 + 3341TIP3 H232043 6.361 0.803 1.548 0.3651 0.2047 -0.0328 + 3342TIP3 OH232044 3.768 5.868 8.529 0.0788 -0.3017 -0.3775 + 3342TIP3 H132045 3.749 5.829 8.444 -0.4942 -1.2182 0.1501 + 3342TIP3 H232046 3.863 5.857 8.540 0.3412 0.8404 -1.3716 + 3343TIP3 OH232047 7.369 1.989 0.900 0.2336 -0.2255 -0.0815 + 3343TIP3 H132048 7.418 2.056 0.852 0.5512 0.1036 0.6922 + 3343TIP3 H232049 7.317 1.945 0.833 -1.6849 2.2032 -0.3468 + 3344TIP3 OH232050 5.039 6.871 9.345 -0.2709 0.2776 0.1824 + 3344TIP3 H132051 4.977 6.805 9.314 0.0764 -0.4562 1.0102 + 3344TIP3 H232052 4.988 6.925 9.405 -0.2122 -0.0901 0.5674 + 3345TIP3 OH232053 5.422 7.152 9.730 -0.1585 0.6405 0.0544 + 3345TIP3 H132054 5.421 7.130 9.824 1.1010 -2.0984 -0.4535 + 3345TIP3 H232055 5.504 7.199 9.717 -0.6138 1.5423 0.4116 + 3346TIP3 OH232056 3.222 4.999 8.184 0.0537 -0.2469 -0.0029 + 3346TIP3 H132057 3.244 4.980 8.275 -1.6069 0.5760 0.6090 + 3346TIP3 H232058 3.303 5.036 8.147 0.5911 -0.1013 1.2714 + 3347TIP3 OH232059 0.332 4.344 7.310 0.2281 0.1809 -0.1790 + 3347TIP3 H132060 0.426 4.358 7.300 0.3375 -0.6415 -0.3800 + 3347TIP3 H232061 0.322 4.249 7.307 -0.5707 0.2468 0.2188 + 3348TIP3 OH232062 6.138 1.893 8.370 0.2448 -0.2105 -0.0798 + 3348TIP3 H132063 6.049 1.873 8.399 -0.6585 -0.1482 -2.5121 + 3348TIP3 H232064 6.154 1.830 8.300 2.4936 -0.7844 0.8775 + 3349TIP3 OH232065 3.149 1.839 7.722 -0.1220 0.3235 0.0138 + 3349TIP3 H132066 3.133 1.787 7.643 0.0331 -0.3504 0.4198 + 3349TIP3 H232067 3.209 1.786 7.774 -0.9906 0.3010 1.0389 + 3350TIP3 OH232068 1.260 2.126 9.974 0.2093 0.8472 0.7498 + 3350TIP3 H132069 1.183 2.182 9.969 0.6246 1.6163 2.2496 + 3350TIP3 H232070 1.307 2.157 10.051 1.7819 0.0890 0.1466 + 3351TIP3 OH232071 3.272 6.431 1.443 0.1178 0.2707 0.3948 + 3351TIP3 H132072 3.262 6.379 1.523 -0.9318 0.1553 0.1956 + 3351TIP3 H232073 3.332 6.380 1.389 -0.8049 -0.6935 0.2496 + 3352TIP3 OH232074 6.984 2.850 2.700 -0.4366 0.3752 -0.2592 + 3352TIP3 H132075 7.009 2.785 2.766 0.5296 1.6957 0.7187 + 3352TIP3 H232076 6.919 2.905 2.744 -0.2222 0.9166 -0.6133 + 3353TIP3 OH232077 5.981 5.277 8.891 -0.4692 -0.0747 0.3025 + 3353TIP3 H132078 5.999 5.189 8.924 0.8242 -0.4971 -1.3553 + 3353TIP3 H232079 6.053 5.330 8.926 -1.2971 0.3633 1.3739 + 3354TIP3 OH232080 4.304 5.336 3.033 0.2713 -0.0253 0.3209 + 3354TIP3 H132081 4.309 5.379 2.948 -0.8407 -1.0964 -0.3174 + 3354TIP3 H232082 4.395 5.319 3.057 0.6327 0.9989 -0.2746 + 3355TIP3 OH232083 6.365 6.300 2.617 -0.0339 0.0172 -0.0105 + 3355TIP3 H132084 6.292 6.238 2.623 -0.0861 0.1645 1.1043 + 3355TIP3 H232085 6.408 6.295 2.703 1.9147 -0.8351 -0.9656 + 3356TIP3 OH232086 0.287 4.235 3.335 -0.6200 0.4291 0.3517 + 3356TIP3 H132087 0.238 4.302 3.287 0.6381 0.5623 -0.8288 + 3356TIP3 H232088 0.354 4.283 3.382 -1.1953 0.1909 1.4451 + 3357TIP3 OH232089 2.249 0.734 2.170 -0.4457 -0.5397 0.5597 + 3357TIP3 H132090 2.244 0.738 2.266 1.3281 1.1577 0.6357 + 3357TIP3 H232091 2.342 0.722 2.151 -0.7242 -0.4284 -0.9576 + 3358TIP3 OH232092 6.382 4.599 8.953 0.0554 0.1763 0.2259 + 3358TIP3 H132093 6.300 4.575 8.994 1.0665 -0.4877 1.9382 + 3358TIP3 H232094 6.395 4.534 8.884 0.0424 -0.8343 1.1632 + 3359TIP3 OH232095 6.761 4.670 0.962 -0.1851 0.1790 -0.4036 + 3359TIP3 H132096 6.783 4.744 1.018 0.7328 -0.1169 -0.3527 + 3359TIP3 H232097 6.688 4.627 1.006 -1.7935 1.9244 -1.2269 + 3360TIP3 OH232098 5.584 5.716 8.647 -0.2047 0.3252 -0.2432 + 3360TIP3 H132099 5.540 5.709 8.732 0.6909 0.4229 0.2461 + 3360TIP3 H232100 5.519 5.686 8.583 -0.5372 -0.7386 0.5778 + 3361TIP3 OH232101 6.941 0.082 2.277 0.2971 0.1262 0.4519 + 3361TIP3 H132102 7.012 0.105 2.337 0.8206 2.1477 -0.8411 + 3361TIP3 H232103 6.899 0.165 2.255 -0.7365 -0.6962 -0.9330 + 3362TIP3 OH232104 4.712 5.082 7.896 0.3435 0.1660 -0.0905 + 3362TIP3 H132105 4.682 5.164 7.936 1.4836 0.5224 0.0526 + 3362TIP3 H232106 4.633 5.047 7.854 -0.4875 0.6225 1.0250 + 3363TIP3 OH232107 7.008 4.386 8.647 -0.5810 0.3742 0.1195 + 3363TIP3 H132108 7.071 4.430 8.590 -0.9665 -0.9956 -1.4505 + 3363TIP3 H232109 6.927 4.383 8.596 -0.7831 -1.3958 0.4599 + 3364TIP3 OH232110 5.659 4.782 8.201 0.0126 -0.0448 -0.2274 + 3364TIP3 H132111 5.733 4.797 8.260 -0.7803 1.6662 0.3864 + 3364TIP3 H232112 5.584 4.821 8.245 -0.8862 0.0232 -1.7353 + 3365TIP3 OH232113 3.548 3.355 2.339 0.5499 0.1777 -0.1239 + 3365TIP3 H132114 3.518 3.281 2.287 -1.1309 0.5278 0.2894 + 3365TIP3 H232115 3.510 3.340 2.426 1.6785 0.6095 0.4584 + 3366TIP3 OH232116 5.272 0.966 2.313 0.0094 -0.6678 -0.4463 + 3366TIP3 H132117 5.305 0.876 2.302 0.4903 -0.5188 -0.2449 + 3366TIP3 H232118 5.279 0.983 2.407 -1.7857 -1.0574 -0.2124 + 3367TIP3 OH232119 4.097 4.520 0.000 0.7910 0.2194 -0.2653 + 3367TIP3 H132120 4.107 4.439 -0.049 -0.5159 -0.8847 1.1816 + 3367TIP3 H232121 4.003 4.527 0.016 1.0805 0.9672 1.3184 + 3368TIP3 OH232122 4.379 4.863 7.975 -0.7054 -0.3844 0.1041 + 3368TIP3 H132123 4.468 4.833 7.953 0.0414 0.4128 1.8410 + 3368TIP3 H232124 4.350 4.802 8.043 -0.2596 1.0881 1.6906 + 3369TIP3 OH232125 3.782 1.339 9.106 -0.1995 0.0402 0.3288 + 3369TIP3 H132126 3.710 1.289 9.145 1.3301 -3.1325 -0.4996 + 3369TIP3 H232127 3.754 1.354 9.016 -0.5107 0.2703 0.4654 + 3370TIP3 OH232128 6.637 0.888 7.820 -0.2733 -0.2462 -0.4538 + 3370TIP3 H132129 6.679 0.874 7.735 0.7593 -0.1263 0.0178 + 3370TIP3 H232130 6.699 0.850 7.883 -2.3834 -3.1662 0.0709 + 3371TIP3 OH232131 0.426 3.885 7.251 0.5877 0.3666 0.3041 + 3371TIP3 H132132 0.495 3.940 7.214 -1.4315 3.9382 1.3410 + 3371TIP3 H232133 0.364 3.872 7.180 0.9213 -0.4320 0.1415 + 3372TIP3 OH232134 6.919 0.567 8.198 0.2430 -0.1054 -0.3231 + 3372TIP3 H132135 6.996 0.624 8.193 -0.8403 1.3486 -1.2326 + 3372TIP3 H232136 6.936 0.510 8.273 0.7024 2.4831 1.6889 + 3373TIP3 OH232137 6.111 6.541 2.353 0.2088 0.2772 0.5356 + 3373TIP3 H132138 6.076 6.452 2.356 -0.8403 0.6883 0.9773 + 3373TIP3 H232139 6.204 6.531 2.371 0.0888 -0.7204 0.6496 + 3374TIP3 OH232140 2.554 2.707 0.408 0.1489 -0.4615 -0.6791 + 3374TIP3 H132141 2.624 2.763 0.443 1.2598 -1.5547 -1.0697 + 3374TIP3 H232142 2.513 2.668 0.485 0.2258 -0.1142 -0.4600 + 3375TIP3 OH232143 4.908 4.487 7.637 -0.3546 -0.6574 0.0599 + 3375TIP3 H132144 4.972 4.439 7.690 1.3213 0.3085 -0.9764 + 3375TIP3 H232145 4.879 4.423 7.571 -1.1876 -1.3667 1.0775 + 3376TIP3 OH232146 4.482 5.148 9.023 -0.0715 0.2817 0.1774 + 3376TIP3 H132147 4.462 5.235 8.988 1.6481 0.1181 -1.4071 + 3376TIP3 H232148 4.400 5.100 9.017 -0.9974 1.7091 0.8899 + 3377TIP3 OH232149 3.291 4.545 7.019 -0.3907 0.0254 -0.8562 + 3377TIP3 H132150 3.224 4.609 7.045 0.0751 0.8594 -1.6676 + 3377TIP3 H232151 3.341 4.588 6.950 3.5507 1.0393 2.2625 + 3378TIP3 OH232152 1.000 6.298 7.441 -0.1579 0.0712 0.2207 + 3378TIP3 H132153 0.978 6.385 7.474 0.3173 -0.4997 2.1496 + 3378TIP3 H232154 1.059 6.314 7.367 -0.1120 1.3745 0.5230 + 3379TIP3 OH232155 4.286 6.434 7.704 0.5456 -0.2416 -0.2634 + 3379TIP3 H132156 4.232 6.367 7.745 -0.8209 -0.0804 -1.7100 + 3379TIP3 H232157 4.350 6.385 7.652 0.5805 -0.4130 -0.0629 + 3380TIP3 OH232158 1.704 1.221 7.284 0.5053 -0.2762 0.3172 + 3380TIP3 H132159 1.669 1.164 7.215 1.5725 -0.2630 -0.2450 + 3380TIP3 H232160 1.789 1.184 7.305 0.7525 0.5010 0.7081 + 3381TIP3 OH232161 0.373 2.967 8.491 -0.0888 -0.1180 -0.6449 + 3381TIP3 H132162 0.393 2.990 8.400 0.1489 2.5019 -0.0241 + 3381TIP3 H232163 0.304 3.029 8.516 0.6654 -0.0022 1.2835 + 3382TIP3 OH232164 3.753 5.241 2.575 0.0558 0.1681 0.2724 + 3382TIP3 H132165 3.831 5.273 2.620 -1.3020 1.6594 1.6810 + 3382TIP3 H232166 3.684 5.303 2.598 -1.2998 -0.3836 -1.9503 + 3383TIP3 OH232167 4.439 5.667 7.853 -0.4175 0.1151 0.0355 + 3383TIP3 H132168 4.466 5.753 7.884 -0.1237 -0.1520 0.5522 + 3383TIP3 H232169 4.366 5.643 7.910 0.9761 -0.9481 1.4532 + 3384TIP3 OH232170 7.429 3.138 8.997 -0.0228 0.5303 -0.8238 + 3384TIP3 H132171 7.443 3.144 8.902 -0.2128 -0.8551 -0.9643 + 3384TIP3 H232172 7.502 3.085 9.029 -1.3830 -1.3490 -0.6336 + 3385TIP3 OH232173 3.487 7.485 2.180 0.2205 0.2043 -0.4575 + 3385TIP3 H132174 3.453 7.531 2.103 -0.1204 -0.0079 -0.4354 + 3385TIP3 H232175 3.460 7.538 2.254 1.4329 0.9616 -0.5331 + 3386TIP3 OH232176 4.168 0.362 9.252 0.1199 1.1170 0.2124 + 3386TIP3 H132177 4.220 0.442 9.246 2.6091 -0.3539 0.6497 + 3386TIP3 H232178 4.230 0.291 9.231 -2.0455 -0.6977 -0.5033 + 3387TIP3 OH232179 2.431 1.436 0.699 -0.6009 -0.7512 0.0702 + 3387TIP3 H132180 2.415 1.485 0.779 -1.6549 -1.1786 0.1373 + 3387TIP3 H232181 2.362 1.465 0.638 0.2625 -0.3302 -0.7387 + 3388TIP3 OH232182 7.517 4.236 2.342 -0.6407 -0.3595 -0.6864 + 3388TIP3 H132183 7.568 4.218 2.263 0.3666 0.0222 -0.1388 + 3388TIP3 H232184 7.519 4.154 2.391 -1.1031 -0.5396 -0.9715 + 3389TIP3 OH232185 5.704 0.920 7.782 0.0230 0.2229 -0.0615 + 3389TIP3 H132186 5.663 0.851 7.834 -2.5545 2.0162 0.4783 + 3389TIP3 H232187 5.699 0.889 7.692 1.6665 -1.5433 0.3937 + 3390TIP3 OH232188 3.515 4.336 9.714 -0.3873 -0.3105 0.3618 + 3390TIP3 H132189 3.527 4.251 9.672 1.6744 0.3795 -0.5604 + 3390TIP3 H232190 3.446 4.378 9.663 1.4533 0.1590 -1.9094 + 3391TIP3 OH232191 1.994 0.719 7.656 -0.4731 -0.4844 0.5252 + 3391TIP3 H132192 2.044 0.760 7.585 -0.8838 -1.3137 -0.2722 + 3391TIP3 H232193 2.020 0.627 7.653 -1.8477 -0.8828 0.2457 + 3392TIP3 OH232194 5.521 0.711 9.424 -0.1677 -0.3774 0.0956 + 3392TIP3 H132195 5.587 0.671 9.481 -1.5218 -1.6626 0.8147 + 3392TIP3 H232196 5.569 0.779 9.377 1.6552 -1.1935 0.6640 + 3393TIP3 OH232197 0.589 4.211 1.029 0.3395 0.4791 0.1766 + 3393TIP3 H132198 0.578 4.226 1.123 1.2822 0.2675 0.3334 + 3393TIP3 H232199 0.684 4.205 1.017 0.2233 0.4484 -0.7812 + 3394TIP3 OH232200 4.619 6.481 9.338 0.5558 -0.0024 -0.2388 + 3394TIP3 H132201 4.668 6.399 9.339 1.2199 0.3724 1.1940 + 3394TIP3 H232202 4.632 6.517 9.251 1.7638 -0.5559 -0.3009 + 3395TIP3 OH232203 4.810 3.513 9.537 0.2667 -0.2269 0.2777 + 3395TIP3 H132204 4.858 3.593 9.556 -0.9995 0.4611 0.6972 + 3395TIP3 H232205 4.762 3.494 9.618 -1.6288 0.1853 -0.6994 + 3396TIP3 OH232206 3.828 5.370 8.967 0.2768 -0.1442 0.2629 + 3396TIP3 H132207 3.735 5.377 8.946 0.4712 -1.0207 -1.0082 + 3396TIP3 H232208 3.831 5.359 9.062 -0.9918 -1.1181 0.2090 + 3397TIP3 OH232209 4.469 1.862 1.734 0.3426 -0.5844 -0.4731 + 3397TIP3 H132210 4.479 1.872 1.829 0.2948 1.8734 -0.6539 + 3397TIP3 H232211 4.557 1.841 1.702 0.7976 0.5894 -0.0497 + 3398TIP3 OH232212 3.558 7.363 9.890 -0.2621 0.1726 -0.2241 + 3398TIP3 H132213 3.521 7.278 9.865 1.6315 -0.7823 0.0859 + 3398TIP3 H232214 3.634 7.373 9.833 0.8528 0.5850 1.2809 + 3399TIP3 OH232215 1.207 7.361 2.040 -0.0313 0.0331 0.2339 + 3399TIP3 H132216 1.190 7.320 1.955 2.2939 0.1522 -0.3574 + 3399TIP3 H232217 1.207 7.287 2.102 -0.3346 -0.2491 -0.0989 + 3400TIP3 OH232218 4.560 0.434 7.677 -0.3538 0.2800 0.9060 + 3400TIP3 H132219 4.565 0.477 7.592 0.1734 0.5251 1.0517 + 3400TIP3 H232220 4.499 0.487 7.728 -1.1374 -0.2154 0.4885 + 3401TIP3 OH232221 5.853 6.740 9.599 0.0585 0.2342 0.1415 + 3401TIP3 H132222 5.841 6.795 9.676 -1.6557 1.4799 -0.9225 + 3401TIP3 H232223 5.788 6.773 9.536 1.9923 -0.0995 -2.1681 + 3402TIP3 OH232224 4.372 4.372 9.590 0.6812 0.9141 -1.0235 + 3402TIP3 H132225 4.286 4.359 9.630 2.0694 -1.8958 1.5288 + 3402TIP3 H232226 4.409 4.446 9.637 1.2087 -0.6101 1.1319 + 3403TIP3 OH232227 3.568 4.167 6.938 -0.8133 -0.6985 -0.3571 + 3403TIP3 H132228 3.535 4.138 7.023 -1.5708 0.1148 -0.3582 + 3403TIP3 H232229 3.572 4.262 6.945 -1.7878 -0.5506 -1.5353 + 3404TIP3 OH232230 5.879 2.946 0.676 -0.0577 0.3806 -0.5038 + 3404TIP3 H132231 5.904 2.854 0.671 2.0201 0.7746 1.1433 + 3404TIP3 H232232 5.813 2.949 0.745 -1.6327 -0.0865 -1.9239 + 3405TIP3 OH232233 4.590 6.486 0.093 -0.2029 0.0955 0.2865 + 3405TIP3 H132234 4.614 6.487 0.001 -2.0998 0.2434 -0.2375 + 3405TIP3 H232235 4.542 6.568 0.107 -0.5484 -0.2511 1.2353 + 3406TIP3 OH232236 4.551 0.616 7.452 -0.2160 -0.1922 0.5011 + 3406TIP3 H132237 4.489 0.622 7.379 -2.3639 0.8075 2.2959 + 3406TIP3 H232238 4.583 0.705 7.464 0.5981 -0.4682 0.4187 + 3407TIP3 OH232239 0.953 3.594 0.611 -0.5863 -0.1015 -0.1221 + 3407TIP3 H132240 0.914 3.578 0.697 0.1496 -0.3765 0.1667 + 3407TIP3 H232241 0.914 3.677 0.583 0.3341 0.7967 1.1729 + 3408TIP3 OH232242 6.656 7.029 2.051 0.6350 -0.2697 0.3670 + 3408TIP3 H132243 6.572 7.068 2.029 0.8963 0.0515 -0.0682 + 3408TIP3 H232244 6.707 7.101 2.087 1.0273 -0.2656 -0.1885 + 3409TIP3 OH232245 2.787 2.444 1.243 0.1002 0.4403 -0.0474 + 3409TIP3 H132246 2.713 2.490 1.283 -1.2629 -1.2780 -0.4759 + 3409TIP3 H232247 2.806 2.493 1.163 -0.1520 1.2288 0.3592 + 3410TIP3 OH232248 1.741 6.033 8.596 -0.3554 0.1471 -0.0681 + 3410TIP3 H132249 1.697 6.101 8.545 -0.2061 0.9325 0.8334 + 3410TIP3 H232250 1.673 5.998 8.653 -0.2270 0.1449 0.0834 + 3411TIP3 OH232251 1.468 2.132 0.932 -0.0466 -0.1896 -0.8070 + 3411TIP3 H132252 1.515 2.129 0.850 0.2284 -0.5287 -0.6366 + 3411TIP3 H232253 1.435 2.222 0.938 -1.2522 -0.5237 -1.9421 + 3412TIP3 OH232254 3.256 3.174 6.965 0.2369 -0.0507 -0.1465 + 3412TIP3 H132255 3.321 3.244 6.967 2.8301 -2.0793 5.2645 + 3412TIP3 H232256 3.181 3.209 7.013 0.7032 -0.2208 0.7355 + 3413TIP3 OH232257 6.333 4.045 9.347 -0.2466 -0.4016 -0.7904 + 3413TIP3 H132258 6.423 4.024 9.320 0.4502 1.7200 -0.3197 + 3413TIP3 H232259 6.336 4.044 9.442 -0.6028 0.0916 -0.7726 + 3414TIP3 OH232260 0.623 6.908 2.320 0.4746 0.3317 -0.6062 + 3414TIP3 H132261 0.626 6.822 2.279 0.5366 -0.0501 0.1887 + 3414TIP3 H232262 0.627 6.969 2.246 -0.4573 -0.3420 -1.2410 + 3415TIP3 OH232263 4.453 2.656 2.110 0.2095 0.0083 0.0544 + 3415TIP3 H132264 4.411 2.599 2.174 0.3208 -0.9642 -0.7218 + 3415TIP3 H232265 4.542 2.667 2.144 -0.3602 1.3460 1.2279 + 3416TIP3 OH232266 0.430 5.078 1.678 -0.5555 0.0087 0.1948 + 3416TIP3 H132267 0.520 5.112 1.678 -0.4744 0.0356 -2.6358 + 3416TIP3 H232268 0.375 5.156 1.687 -0.3144 0.0762 1.1473 + 3417TIP3 OH232269 6.145 0.086 9.641 -0.7307 0.0588 0.0041 + 3417TIP3 H132270 6.099 0.002 9.645 0.4749 -0.5690 1.9560 + 3417TIP3 H232271 6.126 0.119 9.553 -3.3345 -1.0224 0.0686 + 3418TIP3 OH232272 3.016 4.325 7.019 -0.6890 -0.0380 -1.1373 + 3418TIP3 H132273 2.982 4.412 7.038 -0.3192 -0.4391 1.6562 + 3418TIP3 H232274 3.104 4.341 6.985 0.4762 0.6983 1.9285 + 3419TIP3 OH232275 0.250 7.125 8.117 -0.5275 0.1982 -0.1224 + 3419TIP3 H132276 0.209 7.209 8.138 1.5765 1.3296 -0.2840 + 3419TIP3 H232277 0.252 7.122 8.021 0.5551 0.5978 -0.1271 + 3420TIP3 OH232278 1.400 6.883 8.172 -0.1802 -0.3746 -0.4720 + 3420TIP3 H132279 1.485 6.848 8.199 0.3034 0.8863 -0.2898 + 3420TIP3 H232280 1.376 6.830 8.096 0.4462 -1.1918 -0.1178 + 3421TIP3 OH232281 6.242 5.607 1.623 0.1656 0.1203 -0.1727 + 3421TIP3 H132282 6.292 5.603 1.704 1.2650 0.8629 -0.7945 + 3421TIP3 H232283 6.243 5.517 1.589 0.3192 -0.0412 0.2517 + 3422TIP3 OH232284 4.859 2.196 0.491 0.1769 -0.7322 0.1839 + 3422TIP3 H132285 4.808 2.124 0.454 0.2560 -0.6385 -0.1140 + 3422TIP3 H232286 4.822 2.210 0.578 -0.0529 -0.9189 0.1164 + 3423TIP3 OH232287 4.034 3.336 1.556 0.7900 0.7490 0.0208 + 3423TIP3 H132288 4.002 3.299 1.474 1.3754 0.3942 -0.0587 + 3423TIP3 H232289 3.963 3.323 1.619 1.2472 -1.1780 0.1791 + 3424TIP3 OH232290 1.966 2.776 8.224 -0.2433 0.3202 0.3619 + 3424TIP3 H132291 2.033 2.752 8.161 -1.3118 -0.2139 -0.6038 + 3424TIP3 H232292 1.941 2.693 8.266 0.5510 0.6841 1.6113 + 3425TIP3 OH232293 1.302 0.859 1.940 -0.2635 -0.6232 -0.2419 + 3425TIP3 H132294 1.293 0.810 1.859 -1.2216 0.1342 -0.6140 + 3425TIP3 H232295 1.235 0.928 1.935 1.3494 1.0599 0.0262 + 3426TIP3 OH232296 0.907 1.059 8.173 -0.5248 0.7438 -0.8738 + 3426TIP3 H132297 0.819 1.025 8.155 -0.6528 -0.1240 1.1657 + 3426TIP3 H232298 0.895 1.118 8.247 0.6417 0.4102 -0.3932 + 3427TIP3 OH232299 5.988 0.285 7.311 -0.5430 0.1388 0.1606 + 3427TIP3 H132300 6.059 0.284 7.246 0.2929 2.7101 0.9250 + 3427TIP3 H232301 5.930 0.355 7.282 -1.7212 -0.6159 0.6463 + 3428TIP3 OH232302 1.048 4.754 0.295 0.0596 -0.1579 -0.1574 + 3428TIP3 H132303 1.027 4.778 0.204 -2.1279 0.7198 0.5021 + 3428TIP3 H232304 1.118 4.690 0.287 -1.0970 -1.2904 -2.5656 + 3429TIP3 OH232305 4.877 2.999 9.671 0.0783 0.0692 0.0419 + 3429TIP3 H132306 4.958 3.050 9.662 1.1844 -1.7434 -0.7427 + 3429TIP3 H232307 4.831 3.041 9.744 1.9146 0.9073 0.7888 + 3430TIP3 OH232308 4.663 0.246 8.389 -0.3074 -0.1642 -0.6174 + 3430TIP3 H132309 4.575 0.235 8.426 0.8129 -3.6649 1.5493 + 3430TIP3 H232310 4.661 0.195 8.308 -0.3885 0.1955 -0.8455 + 3431TIP3 OH232311 4.948 4.638 1.304 0.1596 0.5352 0.1354 + 3431TIP3 H132312 5.003 4.715 1.320 -0.0784 0.4264 1.5748 + 3431TIP3 H232313 4.907 4.656 1.219 1.6871 1.0416 -0.5362 + 3432TIP3 OH232314 2.820 2.975 8.968 0.2125 0.5204 0.2181 + 3432TIP3 H132315 2.847 3.008 8.883 1.4288 -0.9198 -0.0132 + 3432TIP3 H232316 2.801 3.053 9.020 -0.7495 1.4119 -1.4106 + 3433TIP3 OH232317 7.021 5.128 8.288 0.1827 -0.1980 -0.8050 + 3433TIP3 H132318 6.945 5.074 8.308 1.4756 -1.8350 -0.1187 + 3433TIP3 H232319 6.990 5.189 8.220 -2.1316 0.2173 0.5132 + 3434TIP3 OH232320 6.861 5.932 0.657 -0.3750 -0.3897 -0.1060 + 3434TIP3 H132321 6.850 5.954 0.750 -0.8363 -1.0581 0.0040 + 3434TIP3 H232322 6.823 5.844 0.649 -2.5801 0.5925 -1.3910 + 3435TIP3 OH232323 7.479 0.320 9.276 0.1551 0.2170 0.2063 + 3435TIP3 H132324 7.385 0.307 9.263 0.0774 0.5780 0.3987 + 3435TIP3 H232325 7.513 0.336 9.188 0.0749 -0.1489 0.1081 + 3436TIP3 OH232326 6.168 3.969 2.573 0.2454 0.2869 -0.3195 + 3436TIP3 H132327 6.119 3.976 2.655 1.8277 -0.2005 0.7077 + 3436TIP3 H232328 6.176 4.059 2.542 -0.6161 0.4464 -0.1066 + 3437TIP3 OH232329 5.664 1.725 7.268 -0.0260 -0.3296 1.6830 + 3437TIP3 H132330 5.592 1.774 7.307 -1.0124 -1.0956 0.8549 + 3437TIP3 H232331 5.635 1.634 7.267 0.0074 -0.3913 -0.5894 + 3438TIP3 OH232332 2.110 2.662 9.482 0.1857 -0.0563 -0.4687 + 3438TIP3 H132333 2.157 2.745 9.491 0.8297 -0.3031 -1.3976 + 3438TIP3 H232334 2.035 2.682 9.425 0.1185 -0.0319 -0.3722 + 3439TIP3 OH232335 0.517 2.835 9.098 0.2281 -0.3584 0.6392 + 3439TIP3 H132336 0.489 2.780 9.171 1.4750 -2.8146 -0.5964 + 3439TIP3 H232337 0.449 2.824 9.032 1.1633 -1.6752 -0.1600 + 3440TIP3 OH232338 1.572 1.383 2.065 -0.2988 0.5400 -0.3791 + 3440TIP3 H132339 1.509 1.432 2.119 -0.5004 -0.2403 0.1059 + 3440TIP3 H232340 1.573 1.296 2.103 -0.4174 -0.0233 -1.6290 + 3441TIP3 OH232341 2.462 5.589 1.980 0.4118 0.1929 0.0747 + 3441TIP3 H132342 2.496 5.660 2.034 -1.3693 1.2059 -0.0787 + 3441TIP3 H232343 2.475 5.510 2.032 2.0348 0.6501 0.4218 + 3442TIP3 OH232344 5.248 5.161 0.773 -0.1756 -0.8764 -0.0739 + 3442TIP3 H132345 5.308 5.231 0.749 0.4659 -1.8715 -1.4859 + 3442TIP3 H232346 5.259 5.151 0.868 0.8474 -0.1045 -0.0966 + 3443TIP3 OH232347 4.866 0.449 7.008 0.1144 0.2521 0.0219 + 3443TIP3 H132348 4.882 0.427 6.916 -0.3854 1.6355 -0.4277 + 3443TIP3 H232349 4.901 0.538 7.018 -2.9418 1.5737 0.1799 + 3444TIP3 OH232350 0.800 2.949 0.427 0.0754 0.0829 0.6975 + 3444TIP3 H132351 0.783 3.037 0.459 -1.6986 0.6974 -1.6736 + 3444TIP3 H232352 0.742 2.939 0.351 1.7765 -2.3333 -0.4222 + 3445TIP3 OH232353 2.589 3.557 2.049 0.0721 0.4025 0.5564 + 3445TIP3 H132354 2.575 3.462 2.045 0.7695 0.3399 -1.0650 + 3445TIP3 H232355 2.651 3.569 2.121 -0.2316 -0.3187 0.9615 + 3446TIP3 OH232356 5.537 2.555 9.419 0.0743 -0.3174 0.1632 + 3446TIP3 H132357 5.530 2.645 9.387 2.3256 -0.0871 0.1557 + 3446TIP3 H232358 5.487 2.555 9.500 -1.3325 0.4900 -0.6693 + 3447TIP3 OH232359 2.686 2.547 8.160 1.3569 0.3446 0.7451 + 3447TIP3 H132360 2.591 2.538 8.160 1.3434 0.3333 2.1303 + 3447TIP3 H232361 2.705 2.604 8.235 2.4817 -0.0760 0.7992 + 3448TIP3 OH232362 1.009 5.625 1.343 -0.4027 0.1256 0.0641 + 3448TIP3 H132363 0.997 5.659 1.255 0.7315 1.4033 0.3777 + 3448TIP3 H232364 1.103 5.613 1.352 -0.4343 0.6768 1.3370 + 3449TIP3 OH232365 5.632 2.994 8.245 -0.1631 -0.5131 -0.1773 + 3449TIP3 H132366 5.663 3.084 8.245 -1.7805 0.0773 0.7651 + 3449TIP3 H232367 5.555 2.995 8.188 -0.6055 -1.1327 0.3955 + 3450TIP3 OH232368 1.807 5.184 7.430 0.1422 0.0384 0.5774 + 3450TIP3 H132369 1.754 5.106 7.442 0.4549 -0.3392 -0.3879 + 3450TIP3 H232370 1.876 5.177 7.496 0.5918 -0.8813 0.0324 + 3451TIP3 OH232371 2.174 7.174 8.366 -0.5098 -0.0623 -0.9178 + 3451TIP3 H132372 2.255 7.216 8.335 -0.1901 0.4724 0.5306 + 3451TIP3 H232373 2.109 7.244 8.366 -0.2329 0.2335 0.5518 + 3452TIP3 OH232374 0.851 2.599 1.550 0.3301 -0.2876 -0.5018 + 3452TIP3 H132375 0.790 2.632 1.616 -1.0043 -0.7212 -1.4767 + 3452TIP3 H232376 0.910 2.541 1.599 -0.9447 -1.0047 0.2473 + 3453TIP3 OH232377 0.968 5.429 8.195 -0.0950 -0.6201 0.0723 + 3453TIP3 H132378 0.972 5.367 8.122 -2.6506 2.6368 -3.2294 + 3453TIP3 H232379 0.921 5.381 8.264 -0.5174 -2.8647 -1.6293 + 3454TIP3 OH232380 6.201 7.556 9.180 0.4848 -0.3362 0.1960 + 3454TIP3 H132381 6.108 7.550 9.158 0.4759 -0.1299 0.1743 + 3454TIP3 H232382 6.243 7.584 9.099 0.1488 2.9487 0.9979 + 3455TIP3 OH232383 3.691 7.462 0.429 0.1345 0.0530 -0.0072 + 3455TIP3 H132384 3.690 7.548 0.388 -1.6673 0.6103 1.1108 + 3455TIP3 H232385 3.617 7.416 0.390 -0.4036 -0.0934 1.1420 + 3456TIP3 OH232386 5.786 2.926 7.100 0.0412 -0.4355 -0.2167 + 3456TIP3 H132387 5.828 2.851 7.142 -0.2111 0.2902 1.4003 + 3456TIP3 H232388 5.694 2.901 7.092 -0.5729 0.5532 2.5945 + 3457TIP3 OH232389 6.255 1.740 1.302 0.2105 0.4518 0.0073 + 3457TIP3 H132390 6.332 1.715 1.251 0.6622 0.0536 0.8653 + 3457TIP3 H232391 6.288 1.752 1.391 -0.9201 -0.8548 0.6284 + 3458TIP3 OH232392 2.436 1.027 2.160 -0.1535 0.0694 0.0249 + 3458TIP3 H132393 2.441 0.997 2.251 1.5399 -1.2673 -0.4469 + 3458TIP3 H232394 2.524 1.013 2.125 -1.0343 -0.5633 -2.1424 + 3459TIP3 OH232395 3.101 0.559 8.490 0.0309 -0.6692 -0.0444 + 3459TIP3 H132396 3.172 0.615 8.458 -2.4974 1.7530 -1.8283 + 3459TIP3 H232397 3.117 0.474 8.449 1.9986 -0.2923 -0.1684 + 3460TIP3 OH232398 3.758 1.032 2.232 0.4127 -0.0219 -0.2727 + 3460TIP3 H132399 3.794 0.954 2.190 1.6196 0.5308 -0.3176 + 3460TIP3 H232400 3.832 1.092 2.238 0.2386 0.0587 2.3365 + 3461TIP3 OH232401 4.704 1.969 7.750 0.3554 0.1548 -0.2512 + 3461TIP3 H132402 4.668 1.914 7.681 0.2695 0.2411 -0.2758 + 3461TIP3 H232403 4.630 2.023 7.779 -0.4069 -1.8495 1.8927 + 3462TIP3 OH232404 2.478 3.841 7.452 0.0680 0.8506 -0.5357 + 3462TIP3 H132405 2.439 3.811 7.371 -0.5295 -0.0186 0.0501 + 3462TIP3 H232406 2.527 3.765 7.485 1.2118 1.5242 -0.6187 + 3463TIP3 OH232407 7.480 1.698 7.821 0.1578 -0.1251 -0.9591 + 3463TIP3 H132408 7.569 1.685 7.789 0.3966 0.4316 -0.5399 + 3463TIP3 H232409 7.490 1.751 7.900 -0.5312 -0.2213 -0.7965 + 3464TIP3 OH232410 1.321 6.034 1.366 -0.6147 -0.3170 0.7387 + 3464TIP3 H132411 1.271 5.994 1.294 -0.8528 1.0269 0.1395 + 3464TIP3 H232412 1.261 6.029 1.441 -0.9543 -0.3581 0.4707 + 3465TIP3 OH232413 4.887 2.092 6.836 0.3624 -0.2187 0.1772 + 3465TIP3 H132414 4.893 2.088 6.741 -1.1451 -0.5817 0.0645 + 3465TIP3 H232415 4.977 2.100 6.866 0.9411 -1.0712 -1.2367 + 3466TIP3 OH232416 1.223 5.192 9.345 -0.3763 -0.2910 -0.1084 + 3466TIP3 H132417 1.222 5.135 9.268 2.1471 -1.1462 0.3917 + 3466TIP3 H232418 1.276 5.267 9.319 -0.4276 -0.0593 0.4406 + 3467TIP3 OH232419 3.326 2.930 8.411 0.7767 -0.3733 0.5224 + 3467TIP3 H132420 3.274 2.850 8.403 0.1111 -0.1093 1.8839 + 3467TIP3 H232421 3.323 2.969 8.324 0.2914 -1.3405 0.0873 + 3468TIP3 OH232422 4.579 4.300 1.519 0.3275 -0.0016 0.5573 + 3468TIP3 H132423 4.505 4.272 1.465 0.7663 1.7521 -1.0294 + 3468TIP3 H232424 4.539 4.331 1.600 -0.3829 -2.0923 1.0871 + 3469TIP3 OH232425 1.205 4.695 8.694 0.2038 -0.2507 -0.7084 + 3469TIP3 H132426 1.139 4.722 8.758 -0.8556 -1.3458 -1.2874 + 3469TIP3 H232427 1.195 4.600 8.688 0.1895 -0.1685 -2.5673 + 3470TIP3 OH232428 6.676 7.119 3.627 0.1338 0.1258 -0.1455 + 3470TIP3 H132429 6.669 7.096 3.534 0.0623 0.3605 -0.1986 + 3470TIP3 H232430 6.770 7.127 3.643 0.2067 -0.9677 0.0611 + 3471TIP3 OH232431 4.646 4.319 2.577 0.1221 0.1837 -0.1690 + 3471TIP3 H132432 4.641 4.351 2.486 0.0439 0.3582 -0.1039 + 3471TIP3 H232433 4.613 4.391 2.629 1.7470 0.7383 0.1466 + 3472TIP3 OH232434 0.523 0.493 9.811 0.4059 0.2302 0.5604 + 3472TIP3 H132435 0.492 0.580 9.786 -0.6773 0.5080 2.6565 + 3472TIP3 H232436 0.599 0.509 9.867 0.7018 -0.2079 0.2896 + 3473TIP3 OH232437 6.385 5.042 9.640 -0.1749 0.2456 -0.8642 + 3473TIP3 H132438 6.428 4.957 9.627 -4.0807 -2.2466 0.4979 + 3473TIP3 H232439 6.308 5.038 9.582 -1.3842 2.0934 0.5148 + 3474TIP3 OH232440 0.669 0.327 9.616 0.4440 -0.6178 0.5894 + 3474TIP3 H132441 0.682 0.371 9.699 -1.0021 -2.8065 2.0764 + 3474TIP3 H232442 0.758 0.301 9.589 0.9161 -0.0344 1.5237 + 3475TIP3 OH232443 6.665 0.829 1.899 -0.5402 0.0657 -0.1895 + 3475TIP3 H132444 6.725 0.758 1.875 0.1091 -0.0691 1.6713 + 3475TIP3 H232445 6.722 0.899 1.931 -1.2661 0.7629 -0.4173 + 3476TIP3 OH232446 3.825 3.877 2.044 0.0681 -0.3680 0.3186 + 3476TIP3 H132447 3.772 3.801 2.021 -0.1771 -0.3058 0.6654 + 3476TIP3 H232448 3.815 3.937 1.970 -1.4369 0.2131 0.9566 + 3477TIP3 OH232449 2.053 1.570 1.005 0.7272 0.1766 0.0798 + 3477TIP3 H132450 1.972 1.557 0.956 1.0384 -0.2520 -0.3266 + 3477TIP3 H232451 2.051 1.663 1.029 1.0816 0.6779 -1.6848 + 3478TIP3 OH232452 6.074 3.455 8.941 1.0240 0.5456 0.6751 + 3478TIP3 H132453 6.149 3.442 8.883 0.6752 1.5780 -0.0304 + 3478TIP3 H232454 6.048 3.366 8.967 2.0566 0.1459 0.3751 + 3479TIP3 OH232455 4.309 4.030 7.168 -0.0677 0.3563 0.2225 + 3479TIP3 H132456 4.296 4.058 7.077 -1.5173 0.6014 0.4793 + 3479TIP3 H232457 4.280 3.939 7.169 -2.4744 1.0601 0.9175 + 3480TIP3 OH232458 1.528 7.215 0.701 0.2521 0.1696 -0.1853 + 3480TIP3 H132459 1.552 7.192 0.791 3.2943 0.1650 -0.9077 + 3480TIP3 H232460 1.517 7.131 0.656 -0.4838 0.1753 -0.0280 + 3481TIP3 OH232461 1.255 1.815 0.878 -0.1438 0.3486 -0.4824 + 3481TIP3 H132462 1.280 1.896 0.834 -0.8562 -0.3829 -2.3245 + 3481TIP3 H232463 1.168 1.832 0.912 0.4674 0.9665 0.8465 + 3482TIP3 OH232464 1.129 6.770 2.813 0.4711 -0.0506 0.1750 + 3482TIP3 H132465 1.144 6.850 2.762 0.7320 -0.4419 -0.3734 + 3482TIP3 H232466 1.181 6.782 2.893 -1.1129 1.2178 1.0647 + 3483TIP3 OH232467 5.267 5.771 1.417 -0.2221 -0.2895 -0.1311 + 3483TIP3 H132468 5.198 5.756 1.482 -1.6974 0.4342 -1.4912 + 3483TIP3 H232469 5.333 5.821 1.465 -1.2677 0.2257 0.8337 + 3484TIP3 OH232470 7.258 0.663 7.192 -0.0309 0.4718 -0.2946 + 3484TIP3 H132471 7.179 0.718 7.195 -0.0856 0.3660 0.6668 + 3484TIP3 H232472 7.233 0.587 7.139 -0.9496 -0.0977 0.9046 + 3485TIP3 OH232473 6.839 1.895 8.157 0.0139 -0.1465 0.3932 + 3485TIP3 H132474 6.933 1.903 8.140 -0.0559 0.3016 0.1981 + 3485TIP3 H232475 6.832 1.824 8.221 0.4585 -0.3989 0.1689 + 3486TIP3 OH232476 2.441 7.192 9.621 0.1361 -0.0221 -1.2382 + 3486TIP3 H132477 2.500 7.256 9.661 1.1026 -0.8904 -1.2336 + 3486TIP3 H232478 2.376 7.244 9.574 -0.3751 1.0109 0.5124 + 3487TIP3 OH232479 3.458 5.671 6.997 -0.3819 -0.3599 -0.6748 + 3487TIP3 H132480 3.372 5.712 6.991 -0.4290 -0.5247 -1.1984 + 3487TIP3 H232481 3.447 5.601 7.060 -0.7211 -0.5955 -0.9920 + 3488TIP3 OH232482 2.220 3.004 1.906 -0.2407 -0.2384 -0.0068 + 3488TIP3 H132483 2.131 2.968 1.908 0.0359 -1.1020 -1.5958 + 3488TIP3 H232484 2.271 2.945 1.963 -0.6151 0.0937 0.6816 + 3489TIP3 OH232485 0.727 0.543 7.205 -0.5059 -0.6503 0.1899 + 3489TIP3 H132486 0.727 0.612 7.271 -3.6223 -1.1622 0.8799 + 3489TIP3 H232487 0.752 0.587 7.124 -0.3600 0.8129 0.9900 + 3490TIP3 OH232488 4.663 7.007 0.973 0.3319 -0.2821 -0.0608 + 3490TIP3 H132489 4.674 6.935 1.035 -0.8093 -1.6611 -1.3577 + 3490TIP3 H232490 4.586 6.982 0.921 0.2381 1.6207 -0.9286 + 3491TIP3 OH232491 1.419 1.344 7.404 -0.6407 0.2695 0.3134 + 3491TIP3 H132492 1.406 1.425 7.451 0.2277 1.1073 -0.8178 + 3491TIP3 H232493 1.512 1.345 7.380 -1.0166 -0.1318 -1.3240 + 3492TIP3 OH232494 2.157 3.884 9.207 0.0802 0.3424 0.2591 + 3492TIP3 H132495 2.099 3.876 9.131 -0.4269 -0.4557 0.7184 + 3492TIP3 H232496 2.130 3.814 9.266 0.8032 0.6343 0.9633 + 3493TIP3 OH232497 7.269 6.481 9.151 0.3156 0.6753 0.8239 + 3493TIP3 H132498 7.241 6.570 9.173 -2.8930 0.2230 -0.8300 + 3493TIP3 H232499 7.204 6.425 9.193 -0.2498 -0.6087 -1.5756 + 3494TIP3 OH232500 6.914 1.611 0.742 -0.1755 0.3381 0.0717 + 3494TIP3 H132501 6.822 1.619 0.766 -0.2447 -1.4930 0.6301 + 3494TIP3 H232502 6.938 1.696 0.705 -1.9257 1.0219 0.4386 + 3495TIP3 OH232503 3.945 6.359 7.818 -0.0255 -0.6166 -0.1856 + 3495TIP3 H132504 3.928 6.266 7.834 -2.8534 -0.3165 -0.8970 + 3495TIP3 H232505 3.890 6.380 7.742 0.0802 1.7672 0.3250 + 3496TIP3 OH232506 6.845 5.177 0.890 -0.4188 0.2700 0.1159 + 3496TIP3 H132507 6.830 5.152 0.799 0.3010 1.6324 -0.3968 + 3496TIP3 H232508 6.937 5.159 0.905 -0.5070 0.1705 0.5462 + 3497TIP3 OH232509 0.662 6.387 0.602 0.4379 -0.6273 0.2430 + 3497TIP3 H132510 0.610 6.399 0.681 0.0690 -1.4698 0.1415 + 3497TIP3 H232511 0.697 6.298 0.610 0.4956 -0.6772 -0.4853 + 3498TIP3 OH232512 3.419 0.031 7.949 0.3718 0.2765 -0.4044 + 3498TIP3 H132513 3.327 0.031 7.976 0.4145 -3.2261 0.1366 + 3498TIP3 H232514 3.466 0.063 8.027 -0.3110 1.9194 -0.6271 + 3499TIP3 OH232515 6.071 6.489 7.560 -0.4911 -0.2087 0.4901 + 3499TIP3 H132516 6.159 6.495 7.599 -2.0576 0.2337 4.4753 + 3499TIP3 H232517 6.068 6.401 7.521 2.0860 0.2795 -1.0597 + 3500TIP3 OH232518 1.453 0.161 0.975 -0.3368 -0.5038 -0.5459 + 3500TIP3 H132519 1.547 0.152 0.957 0.0403 1.4476 0.2370 + 3500TIP3 H232520 1.443 0.136 1.067 -0.6924 -1.1404 -0.7438 + 3501TIP3 OH232521 2.697 1.001 0.769 -0.5681 -0.3618 0.3445 + 3501TIP3 H132522 2.650 1.049 0.700 1.0107 -0.3146 -0.7508 + 3501TIP3 H232523 2.698 1.061 0.843 2.0015 1.7202 -1.2166 + 3502TIP3 OH232524 5.724 0.494 7.695 0.5538 -0.0426 -0.1663 + 3502TIP3 H132525 5.726 0.404 7.728 -3.1109 0.0270 0.6454 + 3502TIP3 H232526 5.764 0.546 7.764 -0.4491 -0.7252 0.9856 + 3503TIP3 OH232527 4.404 0.813 1.175 0.0013 -0.0697 -0.2961 + 3503TIP3 H132528 4.336 0.837 1.112 -0.3096 -1.0297 -0.3436 + 3503TIP3 H232529 4.408 0.887 1.235 0.0713 0.7216 -1.2432 + 3504TIP3 OH232530 3.747 6.062 7.195 -0.4759 -0.2515 0.3137 + 3504TIP3 H132531 3.811 6.108 7.141 0.4112 -1.2528 0.4925 + 3504TIP3 H232532 3.730 5.980 7.148 -1.8223 0.0938 0.1429 + 3505TIP3 OH232533 4.537 1.836 0.085 -0.1782 -0.0268 -0.1266 + 3505TIP3 H132534 4.478 1.784 0.140 0.0205 0.0488 0.1603 + 3505TIP3 H232535 4.548 1.918 0.133 0.4220 -0.1676 -0.0161 + 3506TIP3 OH232536 2.973 6.444 0.506 0.8441 -0.3861 -1.0109 + 3506TIP3 H132537 3.034 6.441 0.579 -0.7824 0.7488 0.4605 + 3506TIP3 H232538 2.899 6.390 0.535 -0.0120 0.4332 -1.6300 + 3507TIP3 OH232539 4.349 5.499 2.564 -0.3220 -0.1771 -0.3140 + 3507TIP3 H132540 4.272 5.457 2.526 0.0318 0.7068 -2.1309 + 3507TIP3 H232541 4.421 5.438 2.546 -0.4478 -0.6773 0.7657 + 3508TIP3 OH232542 2.175 7.444 2.658 -0.6575 0.2610 0.1861 + 3508TIP3 H132543 2.101 7.420 2.601 0.1053 1.5023 -1.4268 + 3508TIP3 H232544 2.145 7.423 2.746 -2.5689 -0.1695 -0.5120 + 3509TIP3 OH232545 3.406 0.251 6.921 -0.1000 0.1055 0.3265 + 3509TIP3 H132546 3.403 0.334 6.968 0.7639 1.0790 -1.2417 + 3509TIP3 H232547 3.326 0.205 6.948 -0.5392 1.3920 1.3164 + 3510TIP3 OH232548 0.402 5.875 0.909 -0.1101 0.0540 -0.1699 + 3510TIP3 H132549 0.432 5.965 0.923 0.1139 0.1645 -1.2708 + 3510TIP3 H232550 0.375 5.845 0.996 2.5491 0.1727 0.7953 + 3511TIP3 OH232551 0.597 4.171 1.705 0.1228 -0.3831 0.1469 + 3511TIP3 H132552 0.691 4.163 1.693 -0.0391 -0.7896 -0.9512 + 3511TIP3 H232553 0.587 4.224 1.784 1.2643 -0.4439 0.3443 + 3512TIP3 OH232554 4.349 4.562 2.251 0.7048 0.3203 0.6167 + 3512TIP3 H132555 4.356 4.472 2.282 1.0764 0.1568 0.0770 + 3512TIP3 H232556 4.276 4.599 2.301 -1.6880 -1.2508 -1.4441 + 3513TIP3 OH232557 2.672 2.211 8.112 -0.4607 -0.2138 0.5625 + 3513TIP3 H132558 2.639 2.125 8.139 0.8037 -1.5058 -1.6703 + 3513TIP3 H232559 2.608 2.242 8.049 0.6674 -1.1273 -1.1353 + 3514TIP3 OH232560 4.065 5.829 1.291 0.2321 -0.2474 -0.2956 + 3514TIP3 H132561 4.149 5.786 1.309 0.6961 0.1465 -1.4303 + 3514TIP3 H232562 4.086 5.922 1.287 -0.0709 -0.2133 -1.4881 + 3515TIP3 OH232563 6.815 7.268 8.811 0.0550 0.2260 -0.1444 + 3515TIP3 H132564 6.868 7.347 8.802 1.0508 -0.0496 2.3407 + 3515TIP3 H232565 6.725 7.299 8.811 0.3448 1.0966 -1.2552 + 3516TIP3 OH232566 4.307 5.796 7.101 0.4323 -0.0044 0.2740 + 3516TIP3 H132567 4.382 5.749 7.138 -0.4075 -0.8000 1.0048 + 3516TIP3 H232568 4.238 5.730 7.095 -0.3257 0.8025 -0.0496 + 3517TIP3 OH232569 7.152 4.100 9.649 0.6196 0.5781 0.6993 + 3517TIP3 H132570 7.146 4.080 9.742 2.6437 0.1768 0.8004 + 3517TIP3 H232571 7.205 4.029 9.613 -1.3400 -0.0882 -1.0800 + 3518TIP3 OH232572 5.611 0.512 0.645 0.1182 0.5963 0.5111 + 3518TIP3 H132573 5.636 0.467 0.726 0.6071 -0.7207 -0.3368 + 3518TIP3 H232574 5.516 0.503 0.641 0.0948 0.6271 0.9027 + 3519TIP3 OH232575 1.124 6.173 2.216 -0.0307 -0.4537 0.2757 + 3519TIP3 H132576 1.180 6.235 2.168 -0.1748 -0.0985 0.5639 + 3519TIP3 H232577 1.088 6.224 2.288 -0.9393 -0.6075 -0.0568 + 3520TIP3 OH232578 7.091 2.310 2.593 -0.6116 -0.5935 -0.3975 + 3520TIP3 H132579 7.145 2.237 2.623 0.3203 0.1679 -0.1746 + 3520TIP3 H232580 7.096 2.375 2.663 -1.7531 -0.4549 -0.4145 + 3521TIP3 OH232581 2.604 1.998 6.343 -0.2742 0.2678 0.6148 + 3521TIP3 H132582 2.630 1.936 6.274 0.4248 1.4415 -0.2115 + 3521TIP3 H232583 2.599 2.083 6.299 -2.3923 0.6519 1.4695 + 3522TIP3 OH232584 7.269 1.330 6.660 -0.5116 0.5490 -0.2839 + 3522TIP3 H132585 7.356 1.364 6.639 0.0401 0.0203 1.0555 + 3522TIP3 H232586 7.253 1.264 6.592 0.9665 -0.6806 0.4708 + 3523TIP3 OH232587 6.084 4.143 8.318 0.2104 -0.1829 -0.0937 + 3523TIP3 H132588 6.174 4.173 8.316 -0.3849 1.7274 -0.4321 + 3523TIP3 H232589 6.058 4.138 8.226 -0.4312 0.6734 0.0227 + 3524TIP3 OH232590 0.469 0.406 3.195 -0.0821 0.2451 -0.5557 + 3524TIP3 H132591 0.494 0.477 3.254 -0.6990 0.3556 -0.4214 + 3524TIP3 H232592 0.545 0.347 3.195 -0.1647 0.1238 0.5357 + 3525TIP3 OH232593 2.917 3.023 7.541 0.3516 0.3315 0.0582 + 3525TIP3 H132594 2.887 3.103 7.497 0.8889 1.5976 1.8812 + 3525TIP3 H232595 2.974 2.981 7.477 -0.2607 1.1915 -1.1014 + 3526TIP3 OH232596 2.796 2.061 8.386 -0.5145 0.4363 -0.4497 + 3526TIP3 H132597 2.830 2.140 8.428 -0.6383 2.4037 -3.6872 + 3526TIP3 H232598 2.874 2.013 8.358 -0.4339 -0.8294 1.6880 + 3527TIP3 OH232599 5.011 2.728 0.022 0.5325 -0.2417 0.1802 + 3527TIP3 H132600 5.068 2.721 0.099 2.1327 0.4242 -0.9214 + 3527TIP3 H232601 4.949 2.655 0.032 -0.6009 0.9514 3.0941 + 3528TIP3 OH232602 4.204 6.669 0.216 0.6148 0.3499 -0.7090 + 3528TIP3 H132603 4.295 6.695 0.228 0.2139 1.5346 -0.0728 + 3528TIP3 H232604 4.188 6.678 0.122 1.3244 -0.5407 -0.9342 + 3529TIP3 OH232605 5.111 4.002 1.267 0.3271 0.0810 0.6347 + 3529TIP3 H132606 5.145 3.921 1.306 0.2683 -0.0590 0.3976 + 3529TIP3 H232607 5.111 4.065 1.339 0.9524 0.0439 0.6743 + 3530TIP3 OH232608 5.034 5.021 7.068 0.8661 -0.3730 0.4711 + 3530TIP3 H132609 5.004 5.055 7.153 1.4959 -0.1690 0.6139 + 3530TIP3 H232610 4.954 5.015 7.016 0.6148 0.5284 0.7242 + 3531TIP3 OH232611 6.338 0.409 8.653 -0.6671 -0.0037 -0.0543 + 3531TIP3 H132612 6.316 0.477 8.589 -0.8017 -2.8829 -3.3710 + 3531TIP3 H232613 6.428 0.385 8.633 0.1640 0.6081 2.5783 + 3532TIP3 OH232614 1.825 1.729 7.574 -0.5058 -0.5112 -0.0515 + 3532TIP3 H132615 1.769 1.759 7.502 0.0886 -0.2453 -0.4102 + 3532TIP3 H232616 1.838 1.636 7.558 -0.0025 -0.3631 -0.5566 + 3533TIP3 OH232617 2.594 4.055 8.406 -0.2540 -0.3567 -0.3678 + 3533TIP3 H132618 2.617 4.113 8.333 -0.7543 0.6203 0.2331 + 3533TIP3 H232619 2.621 4.103 8.484 -3.0378 0.2977 0.3174 + 3534TIP3 OH232620 3.123 0.984 1.251 0.1513 -0.0426 0.1628 + 3534TIP3 H132621 3.090 0.897 1.276 0.9604 -1.0119 -1.8844 + 3534TIP3 H232622 3.044 1.039 1.247 -1.0207 -1.7097 -2.2817 + 3535TIP3 OH232623 2.450 5.972 6.783 -0.0756 -0.3984 0.3561 + 3535TIP3 H132624 2.371 6.007 6.824 -1.3361 -3.0235 0.3509 + 3535TIP3 H232625 2.459 6.023 6.702 -0.7153 1.1045 1.1784 + 3536TIP3 OH232626 3.709 3.620 0.365 0.0855 0.7876 -0.2326 + 3536TIP3 H132627 3.660 3.702 0.373 -0.1079 0.5610 1.2295 + 3536TIP3 H232628 3.716 3.588 0.455 1.7305 0.1156 -0.5575 + 3537TIP3 OH232629 6.624 3.351 0.460 -0.5177 0.2083 0.5713 + 3537TIP3 H132630 6.648 3.423 0.402 -1.8921 -0.5471 -1.0251 + 3537TIP3 H232631 6.689 3.283 0.442 -0.5406 0.2250 0.4265 + 3538TIP3 OH232632 1.118 5.505 7.214 0.2594 0.0992 0.2203 + 3538TIP3 H132633 1.120 5.435 7.148 -0.1358 -0.5240 0.8647 + 3538TIP3 H232634 1.122 5.586 7.162 2.0771 -0.3859 -0.4864 + 3539TIP3 OH232635 4.570 2.375 2.506 -0.1723 -0.1449 0.0094 + 3539TIP3 H132636 4.605 2.316 2.572 1.6597 -0.4757 -1.1830 + 3539TIP3 H232637 4.645 2.430 2.482 -1.0758 0.6713 -1.0211 + 3540TIP3 OH232638 1.406 4.469 8.618 -0.2269 -0.7735 -0.0015 + 3540TIP3 H132639 1.327 4.486 8.567 0.0389 1.4179 0.2507 + 3540TIP3 H232640 1.395 4.379 8.649 -2.4406 -0.6501 -0.2629 + 3541TIP3 OH232641 0.680 6.338 0.302 0.1203 0.1230 -0.1049 + 3541TIP3 H132642 0.693 6.299 0.388 -1.7552 -1.3283 -0.4039 + 3541TIP3 H232643 0.596 6.384 0.309 -0.5796 -0.8738 -1.3869 + 3542TIP3 OH232644 2.439 3.064 0.208 -0.5367 -0.9915 0.4108 + 3542TIP3 H132645 2.368 3.100 0.154 1.9625 -1.6718 -3.8190 + 3542TIP3 H232646 2.457 2.979 0.169 1.4716 -1.5757 2.4452 + 3543TIP3 OH232647 3.552 4.819 2.528 -0.0830 0.3959 -0.2422 + 3543TIP3 H132648 3.567 4.850 2.617 1.1209 -0.1081 -0.2513 + 3543TIP3 H232649 3.639 4.812 2.490 -0.5105 -0.3859 -1.1245 + 3544TIP3 OH232650 0.158 7.362 1.082 0.1940 0.0632 0.0814 + 3544TIP3 H132651 0.062 7.365 1.078 0.1756 3.2868 -0.0368 + 3544TIP3 H232652 0.183 7.296 1.018 -1.9336 -1.3885 0.6376 + 3545TIP3 OH232653 6.810 2.762 9.666 -0.9857 -0.2423 -0.0078 + 3545TIP3 H132654 6.798 2.682 9.718 0.3715 -0.9621 -0.7243 + 3545TIP3 H232655 6.875 2.812 9.715 1.1232 -1.4178 -1.4356 + 3546TIP3 OH232656 0.240 5.399 8.104 0.0097 0.3808 -0.2631 + 3546TIP3 H132657 0.229 5.321 8.049 -1.9693 -1.4296 2.4285 + 3546TIP3 H232658 0.329 5.393 8.137 -0.3840 -1.3249 0.6096 + 3547TIP3 OH232659 3.836 3.840 7.532 0.5866 0.2775 -0.5371 + 3547TIP3 H132660 3.763 3.782 7.507 1.6375 -1.4385 0.1767 + 3547TIP3 H232661 3.794 3.919 7.565 -0.9153 -0.1578 -1.3082 + 3548TIP3 OH232662 3.898 5.252 9.207 -0.3100 0.0403 0.0733 + 3548TIP3 H132663 3.957 5.177 9.203 0.1746 0.4548 -1.0282 + 3548TIP3 H232664 3.869 5.256 9.298 -0.0551 -1.2562 0.2242 + 3549TIP3 OH232665 4.268 3.301 6.603 -0.4749 -0.6517 0.6072 + 3549TIP3 H132666 4.350 3.256 6.586 -0.4558 -0.1311 -0.7739 + 3549TIP3 H232667 4.208 3.269 6.535 -1.9404 -2.2370 2.5201 + 3550TIP3 OH232668 1.055 4.281 9.928 -0.2148 0.7643 -0.3445 + 3550TIP3 H132669 1.100 4.197 9.935 2.0732 1.8754 -0.8729 + 3550TIP3 H232670 0.995 4.270 9.853 0.3143 -0.2690 -0.6336 + 3551TIP3 OH232671 5.334 1.482 8.349 -0.9441 0.0743 -0.1520 + 3551TIP3 H132672 5.269 1.522 8.407 0.7404 3.0633 -0.0890 + 3551TIP3 H232673 5.302 1.501 8.261 -0.9938 0.0601 -0.1363 + 3552TIP3 OH232674 2.861 5.497 0.035 -0.5813 -0.5329 0.2665 + 3552TIP3 H132675 2.778 5.543 0.046 0.2112 1.1733 -0.4921 + 3552TIP3 H232676 2.927 5.558 0.068 0.6259 -0.5358 -1.9653 + 3553TIP3 OH232677 6.302 0.961 2.416 -0.5420 0.7081 -0.6413 + 3553TIP3 H132678 6.394 0.958 2.444 -0.0007 -2.1655 -2.2813 + 3553TIP3 H232679 6.253 0.931 2.492 -0.1529 2.0162 0.1676 + 3554TIP3 OH232680 5.657 5.568 1.976 0.0221 0.0725 -0.1691 + 3554TIP3 H132681 5.739 5.590 1.934 0.3907 -0.1458 0.4237 + 3554TIP3 H232682 5.618 5.501 1.919 -0.5874 1.3933 -1.3800 + 3555TIP3 OH232683 1.594 6.501 1.283 -0.4007 0.1348 0.3521 + 3555TIP3 H132684 1.664 6.437 1.299 -0.8121 -0.2239 0.7550 + 3555TIP3 H232685 1.513 6.452 1.297 -0.9034 -0.4093 -3.3361 + 3556TIP3 OH232686 2.390 5.620 7.257 -0.1076 0.4735 0.2657 + 3556TIP3 H132687 2.372 5.558 7.186 0.2410 -0.5120 1.0163 + 3556TIP3 H232688 2.332 5.694 7.239 -0.2169 0.1305 -0.8954 + 3557TIP3 OH232689 7.408 3.235 7.775 -0.0803 0.1237 0.2135 + 3557TIP3 H132690 7.326 3.242 7.727 -0.5144 1.8152 1.1304 + 3557TIP3 H232691 7.472 3.281 7.720 -0.0595 0.0617 0.1851 + 3558TIP3 OH232692 6.698 6.377 0.462 0.5897 -0.2368 0.3339 + 3558TIP3 H132693 6.759 6.346 0.529 0.9448 0.4015 0.3123 + 3558TIP3 H232694 6.702 6.310 0.393 -0.3185 -1.2699 1.2496 + 3559TIP3 OH232695 4.366 6.636 9.724 -0.2334 0.1724 0.2366 + 3559TIP3 H132696 4.346 6.706 9.662 1.4931 -1.2506 -2.1411 + 3559TIP3 H232697 4.439 6.669 9.776 -1.4121 1.2278 1.2546 + 3560TIP3 OH232698 3.591 2.048 0.416 -1.2666 -0.2111 0.1713 + 3560TIP3 H132699 3.549 2.057 0.501 -1.1636 -1.0721 0.3225 + 3560TIP3 H232700 3.685 2.042 0.436 -1.2589 -0.6283 0.0159 + 3561TIP3 OH232701 0.793 2.115 8.278 0.1983 0.4464 -0.3511 + 3561TIP3 H132702 0.863 2.060 8.244 0.8625 1.4863 -0.7000 + 3561TIP3 H232703 0.760 2.068 8.354 0.5435 -0.5772 -0.8139 + 3562TIP3 OH232704 0.786 2.784 8.358 -0.4759 0.3355 -0.3825 + 3562TIP3 H132705 0.837 2.713 8.318 0.4467 0.8020 -0.0777 + 3562TIP3 H232706 0.695 2.761 8.341 -0.2030 -0.9723 -0.2086 + 3563TIP3 OH232707 5.605 1.198 8.972 -0.0425 0.2249 -0.4201 + 3563TIP3 H132708 5.610 1.239 8.886 1.1573 1.0916 0.0274 + 3563TIP3 H232709 5.522 1.151 8.972 -0.9072 1.6726 -1.4058 + 3564TIP3 OH232710 5.363 3.634 9.939 -0.2052 0.1819 -0.4000 + 3564TIP3 H132711 5.338 3.631 10.031 -0.0830 -0.0290 -0.3720 + 3564TIP3 H232712 5.440 3.691 9.936 0.2259 -0.3823 -0.2659 + 3565TIP3 OH232713 0.374 5.940 8.291 0.1190 0.0982 0.1706 + 3565TIP3 H132714 0.372 5.902 8.203 -0.0618 0.1561 0.1494 + 3565TIP3 H232715 0.364 6.034 8.276 0.7405 0.1759 0.2123 + 3566TIP3 OH232716 2.716 0.241 8.456 0.2138 0.7992 0.6179 + 3566TIP3 H132717 2.792 0.291 8.423 -0.1420 0.2472 -1.1161 + 3566TIP3 H232718 2.704 0.274 8.545 0.6762 3.0408 -0.0649 + 3567TIP3 OH232719 6.497 6.487 9.436 -0.2011 -0.4020 0.4179 + 3567TIP3 H132720 6.535 6.405 9.406 -0.2801 -0.3247 0.0987 + 3567TIP3 H232721 6.558 6.555 9.407 -0.3128 -0.3202 0.3712 + 3568TIP3 OH232722 5.757 0.507 9.355 0.1867 -0.8336 -0.0778 + 3568TIP3 H132723 5.715 0.560 9.422 0.7773 0.0896 -0.4176 + 3568TIP3 H232724 5.703 0.519 9.277 -0.2892 -1.6084 0.1244 + 3569TIP3 OH232725 1.836 3.048 2.885 -0.0656 0.2934 0.2713 + 3569TIP3 H132726 1.894 2.989 2.838 -0.3093 -0.5930 1.0549 + 3569TIP3 H232727 1.784 2.991 2.942 0.1174 1.3038 1.5007 + 3570TIP3 OH232728 1.081 5.115 2.508 -0.4950 -0.0097 -0.0924 + 3570TIP3 H132729 0.986 5.123 2.500 -0.7048 -0.7647 1.2609 + 3570TIP3 H232730 1.098 5.126 2.602 0.4946 -2.0030 0.0197 + 3571TIP3 OH232731 7.067 6.458 1.302 -0.0523 0.0430 0.1991 + 3571TIP3 H132732 7.065 6.386 1.238 -1.5434 -1.5537 1.9141 + 3571TIP3 H232733 7.149 6.444 1.350 0.4138 0.4417 -0.4632 + 3572TIP3 OH232734 5.512 0.164 7.918 0.1085 -0.0107 0.0668 + 3572TIP3 H132735 5.590 0.185 7.866 0.4318 1.9280 1.2403 + 3572TIP3 H232736 5.439 0.190 7.861 0.3754 -0.0072 -0.2822 + 3573TIP3 OH232737 0.147 2.868 7.021 -0.1261 -0.2324 -0.1815 + 3573TIP3 H132738 0.102 2.947 6.989 0.8271 0.2499 -0.3604 + 3573TIP3 H232739 0.094 2.796 6.987 -0.0892 0.3031 -1.4587 + 3574TIP3 OH232740 2.999 6.116 2.648 0.1813 0.0225 0.6079 + 3574TIP3 H132741 2.969 6.029 2.620 -0.0054 0.4115 -0.4795 + 3574TIP3 H232742 2.967 6.125 2.737 0.2179 -1.0356 0.7387 + 3575TIP3 OH232743 1.103 5.130 2.769 0.1715 -0.9396 -0.0752 + 3575TIP3 H132744 1.041 5.153 2.838 -0.2998 -1.6101 -0.2710 + 3575TIP3 H232745 1.161 5.066 2.809 0.7456 -0.3165 0.1066 + 3576TIP3 OH232746 6.597 6.224 7.887 -0.1624 -0.1141 -0.1545 + 3576TIP3 H132747 6.549 6.156 7.840 -0.5885 0.0413 0.0553 + 3576TIP3 H232748 6.658 6.259 7.822 0.2235 -0.8421 -0.2084 + 3577TIP3 OH232749 4.402 3.182 7.060 -0.3620 0.5121 0.0477 + 3577TIP3 H132750 4.494 3.197 7.037 -0.5248 2.1842 0.3347 + 3577TIP3 H232751 4.395 3.087 7.073 1.9788 0.5894 2.7392 + 3578TIP3 OH232752 0.638 0.111 9.120 -0.4948 0.2154 0.0351 + 3578TIP3 H132753 0.636 0.141 9.029 0.1642 1.0942 0.2959 + 3578TIP3 H232754 0.596 0.182 9.169 -0.1517 0.1014 0.5027 + 3579TIP3 OH232755 4.201 2.140 7.919 -0.2949 -0.2045 0.0430 + 3579TIP3 H132756 4.158 2.225 7.919 -4.1021 -1.9369 0.8398 + 3579TIP3 H232757 4.242 2.134 8.005 -0.8284 0.4558 0.3492 + 3580TIP3 OH232758 3.877 0.536 8.194 -0.2346 -0.3492 -0.2804 + 3580TIP3 H132759 3.966 0.562 8.219 0.1339 -3.4091 2.1891 + 3580TIP3 H232760 3.880 0.530 8.099 2.0196 0.3000 -0.3082 + 3581TIP3 OH232761 0.822 5.174 2.484 0.6252 -0.0454 0.2590 + 3581TIP3 H132762 0.827 5.267 2.508 0.7711 0.0195 -0.0126 + 3581TIP3 H232763 0.730 5.150 2.498 -0.0868 0.8670 -2.2675 + 3582TIP3 OH232764 0.054 1.487 1.380 -0.4021 -0.3497 -0.8179 + 3582TIP3 H132765 0.071 1.414 1.439 1.9462 -1.4487 -2.6803 + 3582TIP3 H232766 -0.002 1.450 1.312 -1.5449 0.4023 -0.3179 + 3583TIP3 OH232767 3.731 2.280 2.733 -0.3108 -0.2974 -1.0034 + 3583TIP3 H132768 3.683 2.342 2.787 -1.5836 -2.8675 1.0486 + 3583TIP3 H232769 3.664 2.231 2.686 0.2649 -2.6438 0.4145 + 3584TIP3 OH232770 6.541 0.017 2.969 0.8087 0.6197 -0.0184 + 3584TIP3 H132771 6.453 0.012 3.006 0.3368 -0.8519 -1.2189 + 3584TIP3 H232772 6.572 -0.074 2.968 2.1270 1.0419 -0.1281 + 3585TIP3 OH232773 6.359 2.269 9.400 -0.4462 -0.0298 -0.1399 + 3585TIP3 H132774 6.424 2.227 9.344 -0.3599 0.1995 -0.2097 + 3585TIP3 H232775 6.359 2.361 9.373 -1.0390 -0.0947 -0.3712 + 3586TIP3 OH232776 5.219 1.043 6.667 -0.0473 -0.4405 0.0423 + 3586TIP3 H132777 5.193 0.981 6.736 -0.0319 -0.1455 0.3141 + 3586TIP3 H232778 5.141 1.050 6.612 -1.1946 1.7098 1.7757 + 3587TIP3 OH232779 0.334 6.039 0.401 0.2891 0.1991 0.5411 + 3587TIP3 H132780 0.317 5.949 0.429 1.7666 0.4038 2.2647 + 3587TIP3 H232781 0.419 6.034 0.356 0.3920 0.7306 0.6693 + 3588TIP3 OH232782 1.618 6.806 8.417 -0.8842 0.0279 0.3617 + 3588TIP3 H132783 1.635 6.766 8.332 1.4055 0.2508 0.6388 + 3588TIP3 H232784 1.665 6.890 8.414 -1.4795 0.4351 1.5406 + 3589TIP3 OH232785 1.684 1.219 8.941 -0.3700 -0.4279 0.0969 + 3589TIP3 H132786 1.741 1.262 9.005 -0.3479 -1.9903 1.1622 + 3589TIP3 H232787 1.651 1.142 8.985 -0.5458 -1.4508 -1.7043 + 3590TIP3 OH232788 3.665 5.052 9.657 -0.4889 0.1136 -0.0148 + 3590TIP3 H132789 3.629 5.058 9.569 2.1779 -0.3001 -1.2231 + 3590TIP3 H232790 3.713 4.969 9.658 -3.0135 -1.5437 2.9345 + 3591TIP3 OH232791 7.132 3.102 2.696 -0.0260 0.0551 0.7973 + 3591TIP3 H132792 7.054 3.112 2.751 -0.8909 -0.4644 -0.2787 + 3591TIP3 H232793 7.118 3.018 2.651 0.3120 0.7684 -0.7056 + 3592TIP3 OH232794 2.484 0.282 8.951 -0.0682 -0.8294 0.2137 + 3592TIP3 H132795 2.414 0.322 9.002 0.1602 1.0247 -0.8425 + 3592TIP3 H232796 2.565 0.307 8.996 -0.0007 -2.1106 0.8551 + 3593TIP3 OH232797 6.246 0.476 0.689 -0.4123 -0.5161 -0.3279 + 3593TIP3 H132798 6.179 0.522 0.738 0.4459 0.0807 0.3100 + 3593TIP3 H232799 6.204 0.453 0.606 -1.5800 -0.6985 0.2984 + 3594TIP3 OH232800 0.938 5.133 8.290 -0.5241 0.3929 -0.0641 + 3594TIP3 H132801 0.850 5.096 8.286 -0.0661 -0.8526 0.6851 + 3594TIP3 H232802 0.988 5.084 8.224 0.0670 -0.2818 0.8605 + 3595TIP3 OH232803 1.097 4.638 2.490 -0.1601 -0.1933 0.1411 + 3595TIP3 H132804 1.043 4.700 2.441 0.9453 -1.1902 -2.5231 + 3595TIP3 H232805 1.061 4.552 2.466 -0.1799 -0.6989 1.8845 + 3596TIP3 OH232806 5.606 0.892 0.606 0.3931 -0.0760 -0.0473 + 3596TIP3 H132807 5.623 0.982 0.578 -0.0104 0.4394 1.2994 + 3596TIP3 H232808 5.595 0.844 0.524 -1.3605 1.4794 -0.8120 + 3597TIP3 OH232809 0.162 4.183 2.123 -0.1865 0.0116 -0.2523 + 3597TIP3 H132810 0.147 4.214 2.034 0.3486 0.1305 -0.3067 + 3597TIP3 H232811 0.139 4.091 2.121 -2.3395 0.5031 0.0427 + 3598TIP3 OH232812 7.030 5.292 0.077 -0.3085 0.1198 0.5522 + 3598TIP3 H132813 7.037 5.386 0.059 1.1412 -0.1587 -0.6478 + 3598TIP3 H232814 6.981 5.257 0.003 1.1776 -0.3437 -0.2663 + 3599TIP3 OH232815 1.804 0.146 8.873 0.5647 -0.0033 -0.5432 + 3599TIP3 H132816 1.766 0.104 8.796 -1.4040 0.8957 -0.1245 + 3599TIP3 H232817 1.804 0.239 8.852 -1.1749 0.3987 0.9449 + 3600TIP3 OH232818 1.288 2.865 0.985 -0.7406 0.2587 0.1465 + 3600TIP3 H132819 1.358 2.800 0.987 -0.6376 0.1502 -2.6556 + 3600TIP3 H232820 1.207 2.815 0.976 -0.8173 0.4535 -0.3056 + 3601TIP3 OH232821 5.859 6.248 8.515 -0.5533 0.1129 0.2517 + 3601TIP3 H132822 5.784 6.294 8.479 -0.8848 -1.6112 -1.3877 + 3601TIP3 H232823 5.894 6.197 8.442 -0.3675 -2.4208 1.9981 + 3602TIP3 OH232824 3.658 0.904 2.679 0.0819 -0.1196 0.4573 + 3602TIP3 H132825 3.605 0.864 2.748 -1.1330 1.4968 0.4932 + 3602TIP3 H232826 3.715 0.965 2.725 0.6798 -0.4785 0.2119 + 3603TIP3 OH232827 6.556 3.241 2.224 0.9845 -0.3442 -0.3762 + 3603TIP3 H132828 6.611 3.167 2.198 1.9101 0.0145 0.5047 + 3603TIP3 H232829 6.599 3.277 2.302 -1.1962 -0.8403 1.1418 + 3604TIP3 OH232830 7.278 1.985 0.237 0.1318 -0.0489 0.0831 + 3604TIP3 H132831 7.202 1.992 0.295 0.9792 -0.3870 1.2685 + 3604TIP3 H232832 7.321 2.070 0.243 1.8311 -0.9754 2.2999 + 3605TIP3 OH232833 2.015 0.811 8.437 -0.5334 -0.1759 -0.6748 + 3605TIP3 H132834 1.936 0.821 8.490 1.3408 2.3643 1.9739 + 3605TIP3 H232835 2.019 0.891 8.385 1.8346 1.4274 1.7294 + 3606TIP3 OH232836 0.361 6.925 8.632 -0.2225 -0.0804 -0.2254 + 3606TIP3 H132837 0.281 6.956 8.588 0.9408 1.1398 -1.5592 + 3606TIP3 H232838 0.412 7.004 8.647 0.2485 -0.6970 1.7335 + 3607TIP3 OH232839 0.490 0.742 9.254 0.3915 0.1672 0.4415 + 3607TIP3 H132840 0.414 0.684 9.259 1.0610 -1.0468 -1.8831 + 3607TIP3 H232841 0.515 0.757 9.345 -3.8228 2.3882 1.4770 + 3608TIP3 OH232842 6.408 5.095 9.320 0.4877 0.1223 0.1386 + 3608TIP3 H132843 6.323 5.097 9.363 -0.3140 -0.4775 -1.3300 + 3608TIP3 H232844 6.429 5.187 9.304 -0.4873 0.2290 -0.5828 + 3609TIP3 OH232845 5.680 5.986 1.126 -0.1645 0.2525 -0.3083 + 3609TIP3 H132846 5.699 6.063 1.073 -0.7021 -0.5016 -1.6695 + 3609TIP3 H232847 5.675 6.018 1.216 1.7008 1.4354 -0.5787 + 3610TIP3 OH232848 4.651 3.015 8.806 0.3645 0.3336 0.8254 + 3610TIP3 H132849 4.588 3.057 8.748 0.8743 1.1634 0.8676 + 3610TIP3 H232850 4.596 2.970 8.871 -0.2117 -0.6454 -0.2910 + 3611TIP3 OH232851 4.947 5.724 1.580 -0.0230 0.3107 0.1920 + 3611TIP3 H132852 5.005 5.723 1.656 0.2246 -0.6391 0.0024 + 3611TIP3 H232853 4.951 5.635 1.545 -1.0666 0.4119 -0.2317 + 3612TIP3 OH232854 5.754 4.625 9.208 0.2163 -0.1749 -0.6954 + 3612TIP3 H132855 5.696 4.557 9.244 1.2734 -0.9949 -0.4920 + 3612TIP3 H232856 5.826 4.629 9.270 -1.2372 3.3271 0.9938 + 3613TIP3 OH232857 4.141 7.257 2.159 0.1312 0.6844 0.1025 + 3613TIP3 H132858 4.135 7.349 2.183 0.7229 0.6721 0.3049 + 3613TIP3 H232859 4.131 7.210 2.242 -1.2501 0.5173 -0.1320 + 3614TIP3 OH232860 7.250 6.109 3.050 0.5049 0.5378 -0.2591 + 3614TIP3 H132861 7.278 6.019 3.069 -1.0703 -0.1005 -0.7489 + 3614TIP3 H232862 7.180 6.125 3.113 0.3196 1.1820 -0.6309 + 3615TIP3 OH232863 1.784 1.867 0.246 0.3346 0.0188 -0.3722 + 3615TIP3 H132864 1.832 1.942 0.282 -0.7620 0.3497 0.4400 + 3615TIP3 H232865 1.692 1.888 0.260 0.0117 -1.7794 0.4831 + 3616TIP3 OH232866 1.407 0.901 8.291 0.5339 0.0416 0.7244 + 3616TIP3 H132867 1.491 0.946 8.284 0.1469 1.2443 2.8916 + 3616TIP3 H232868 1.347 0.968 8.322 -0.8623 -1.1990 0.7966 + 3617TIP3 OH232869 1.867 0.533 2.859 -0.0982 0.0715 0.0589 + 3617TIP3 H132870 1.938 0.593 2.878 -1.2928 1.7742 -0.6184 + 3617TIP3 H232871 1.858 0.480 2.938 0.5212 1.2796 0.9702 + 3618TIP3 OH232872 6.987 0.974 3.632 -0.9444 0.1285 -0.2129 + 3618TIP3 H132873 7.051 1.041 3.606 -2.1209 0.4774 -2.4307 + 3618TIP3 H232874 7.038 0.912 3.684 0.8272 1.2300 -0.5341 + 3619TIP3 OH232875 4.741 0.420 0.337 0.4401 0.1007 0.0395 + 3619TIP3 H132876 4.740 0.348 0.400 -0.7546 1.2229 1.3866 + 3619TIP3 H232877 4.814 0.475 0.365 0.0043 0.5195 0.3751 + 3620TIP3 OH232878 3.382 0.965 9.813 -0.7554 -0.1429 -0.4424 + 3620TIP3 H132879 3.329 1.000 9.741 -0.9362 -0.1687 -0.3244 + 3620TIP3 H232880 3.471 0.961 9.778 -0.5663 1.2726 -0.1664 + 3621TIP3 OH232881 0.474 6.337 8.592 -0.4703 -0.1443 0.0985 + 3621TIP3 H132882 0.463 6.356 8.498 0.3427 -2.3544 -0.5066 + 3621TIP3 H232883 0.401 6.382 8.634 0.1528 2.4129 -1.3502 + 3622TIP3 OH232884 0.885 3.531 1.218 0.3055 0.4782 0.0135 + 3622TIP3 H132885 0.856 3.453 1.172 1.4204 -0.3442 0.6475 + 3622TIP3 H232886 0.844 3.604 1.172 0.2935 -0.3996 -1.3952 + 3623TIP3 OH232887 5.558 1.576 8.611 -0.5489 0.4293 -0.0639 + 3623TIP3 H132888 5.597 1.645 8.557 -2.5173 0.1799 -1.9162 + 3623TIP3 H232889 5.482 1.617 8.652 -1.7011 -0.5875 -1.1312 + 3624TIP3 OH232890 6.780 6.103 2.852 0.2064 -0.4560 0.0626 + 3624TIP3 H132891 6.736 6.029 2.893 1.2287 -1.6008 -0.8492 + 3624TIP3 H232892 6.873 6.088 2.866 0.4228 1.2870 0.8733 + 3625TIP3 OH232893 5.048 4.017 0.533 0.1179 -0.1852 0.1952 + 3625TIP3 H132894 4.995 4.048 0.607 1.5331 0.6449 0.9069 + 3625TIP3 H232895 5.035 3.922 0.532 -0.3920 -0.1390 1.1368 + 3626TIP3 OH232896 1.240 7.291 6.991 -0.1604 -0.2094 0.4223 + 3626TIP3 H132897 1.240 7.367 7.049 -0.8300 0.4343 -0.3834 + 3626TIP3 H232898 1.188 7.225 7.037 0.1582 -0.0706 0.9908 + 3627TIP3 OH232899 4.701 0.700 8.932 0.2521 0.4983 -0.2955 + 3627TIP3 H132900 4.686 0.612 8.965 1.5861 0.3971 0.1180 + 3627TIP3 H232901 4.667 0.699 8.842 -0.3203 -0.2373 -0.0749 + 3628TIP3 OH232902 4.673 0.702 7.149 0.3051 0.2081 -0.0780 + 3628TIP3 H132903 4.706 0.614 7.132 -1.7742 -0.6963 0.2495 + 3628TIP3 H232904 4.612 0.718 7.077 -0.5856 0.6846 0.7700 + 3629TIP3 OH232905 5.704 6.036 2.048 -0.0075 0.5847 -0.2557 + 3629TIP3 H132906 5.739 6.065 1.964 -0.1413 1.4928 -0.0082 + 3629TIP3 H232907 5.743 6.095 2.113 -0.2697 0.1943 0.2670 + 3630TIP3 OH232908 2.390 7.587 2.569 0.2444 -0.2352 0.5343 + 3630TIP3 H132909 2.307 7.544 2.591 0.3116 -1.0781 -0.7727 + 3630TIP3 H232910 2.453 7.550 2.630 -0.2548 0.1563 1.3124 + 3631TIP3 OH232911 5.787 1.019 1.199 0.6358 0.1409 -0.4718 + 3631TIP3 H132912 5.761 1.099 1.244 -0.3234 0.6359 -1.8437 + 3631TIP3 H232913 5.834 1.049 1.122 -1.3600 -0.5015 -2.0119 + 3632TIP3 OH232914 0.237 5.612 8.635 -0.7820 -0.2535 0.3692 + 3632TIP3 H132915 0.274 5.611 8.547 -1.4080 -0.2098 0.1002 + 3632TIP3 H232916 0.242 5.704 8.662 -0.1019 -0.3536 0.5926 + 3633TIP3 OH232917 2.177 6.922 2.533 0.1843 -0.4844 -0.3577 + 3633TIP3 H132918 2.211 7.002 2.572 0.7853 -0.7223 -0.3875 + 3633TIP3 H232919 2.125 6.882 2.603 0.3013 -0.3263 -0.1796 + 3634TIP3 OH232920 1.513 1.765 1.880 0.4339 0.0777 -0.0968 + 3634TIP3 H132921 1.475 1.853 1.876 1.2145 0.4939 1.1402 + 3634TIP3 H232922 1.461 1.719 1.946 3.3822 1.4182 3.5080 + 3635TIP3 OH232923 3.669 2.290 8.579 -0.0967 -0.3517 0.2112 + 3635TIP3 H132924 3.585 2.331 8.598 0.3233 1.7519 -1.9184 + 3635TIP3 H232925 3.658 2.251 8.492 0.4118 -2.2895 0.9746 + 3636TIP3 OH232926 3.705 0.748 8.326 -0.8021 0.2781 -0.1445 + 3636TIP3 H132927 3.722 0.803 8.249 -2.3511 -0.9024 -1.4110 + 3636TIP3 H232928 3.750 0.666 8.306 -0.3129 0.3327 0.7214 + 3637TIP3 OH232929 1.126 6.473 1.604 -0.0384 0.2757 0.2936 + 3637TIP3 H132930 1.106 6.428 1.522 -0.4308 3.6372 -1.6069 + 3637TIP3 H232931 1.041 6.499 1.639 0.0680 -1.6789 2.2387 + 3638TIP3 OH232932 2.564 7.423 9.017 -0.5945 -0.1519 -0.4845 + 3638TIP3 H132933 2.501 7.485 8.980 -0.4728 0.5744 0.4961 + 3638TIP3 H232934 2.581 7.456 9.105 0.7377 -0.6536 -0.5407 + 3639TIP3 OH232935 2.397 2.800 3.041 -0.1204 0.3668 0.4345 + 3639TIP3 H132936 2.443 2.813 2.958 1.4888 -0.6530 1.1051 + 3639TIP3 H232937 2.449 2.848 3.105 0.0190 -0.7650 1.2058 + 3640TIP3 OH232938 4.231 3.371 2.777 0.4800 -0.4052 0.5219 + 3640TIP3 H132939 4.225 3.351 2.871 -0.8583 -1.1051 0.3113 + 3640TIP3 H232940 4.285 3.300 2.741 1.4895 0.1827 0.8307 + 3641TIP3 OH232941 5.686 0.435 7.415 0.1150 0.1254 -0.3328 + 3641TIP3 H132942 5.665 0.524 7.385 2.4238 0.8555 -0.0249 + 3641TIP3 H232943 5.691 0.442 7.510 0.5528 -0.2669 -0.3212 + 3642TIP3 OH232944 4.185 4.026 2.330 -0.2220 -0.0353 0.1157 + 3642TIP3 H132945 4.277 3.999 2.331 0.7518 2.8405 -1.3869 + 3642TIP3 H232946 4.142 3.966 2.392 2.5244 -1.7864 0.5054 + 3643TIP3 OH232947 5.604 3.290 0.627 0.2752 0.1409 0.0534 + 3643TIP3 H132948 5.518 3.333 0.623 -0.4985 -1.4126 -1.1262 + 3643TIP3 H232949 5.612 3.244 0.543 1.7879 -0.6490 0.5907 + 3644TIP3 OH232950 5.088 4.884 1.202 -0.3945 -0.0080 -0.1058 + 3644TIP3 H132951 5.152 4.954 1.205 -0.3856 0.0008 -0.5500 + 3644TIP3 H232952 5.140 4.804 1.196 -0.4402 0.0745 -1.8894 + 3645TIP3 OH232953 2.249 0.339 1.089 0.3044 -0.2982 -0.4746 + 3645TIP3 H132954 2.217 0.420 1.052 2.1625 0.8505 0.2997 + 3645TIP3 H232955 2.173 0.302 1.135 0.0908 2.5353 1.7100 + 3646TIP3 OH232956 0.853 5.416 6.767 -0.0420 0.8179 0.2676 + 3646TIP3 H132957 0.767 5.457 6.753 -0.5471 -0.5208 -0.8196 + 3646TIP3 H232958 0.833 5.324 6.783 1.2342 0.2410 -1.2138 + 3647TIP3 OH232959 2.004 2.033 9.759 -0.1320 -0.1514 -0.5171 + 3647TIP3 H132960 1.984 1.991 9.843 -0.9972 1.4891 0.1392 + 3647TIP3 H232961 1.935 2.002 9.700 -0.7601 0.3189 -0.0446 + 3648TIP3 OH232962 6.540 0.283 7.790 0.0478 -0.0212 0.1205 + 3648TIP3 H132963 6.479 0.356 7.780 0.1445 -0.1271 -1.5665 + 3648TIP3 H232964 6.489 0.215 7.835 -0.2235 0.8541 1.1724 + 3649TIP3 OH232965 3.226 3.253 8.290 0.2705 -0.2490 -0.2311 + 3649TIP3 H132966 3.306 3.222 8.247 1.0282 1.0818 0.1356 + 3649TIP3 H232967 3.174 3.292 8.220 0.1032 -0.7976 -0.4148 + 3650TIP3 OH232968 7.056 2.317 0.633 -0.0754 0.3112 0.4634 + 3650TIP3 H132969 7.012 2.375 0.570 0.7143 -0.4186 -0.8150 + 3650TIP3 H232970 7.030 2.229 0.608 3.1147 -0.2858 -1.3166 + 3651TIP3 OH232971 5.299 4.114 0.262 0.1209 -0.0440 -0.0136 + 3651TIP3 H132972 5.283 4.103 0.169 0.0531 -0.2312 0.0187 + 3651TIP3 H232973 5.350 4.195 0.269 0.6944 -0.3782 -0.2663 + 3652TIP3 OH232974 4.611 3.509 0.838 0.5250 -0.6424 0.4041 + 3652TIP3 H132975 4.694 3.461 0.837 1.0549 0.2668 0.0273 + 3652TIP3 H232976 4.633 3.597 0.807 -0.8351 -0.8188 -1.2006 + 3653TIP3 OH232977 2.625 5.665 9.764 -0.5497 -0.4440 -0.0132 + 3653TIP3 H132978 2.705 5.715 9.776 -1.3028 1.0304 -0.8448 + 3653TIP3 H232979 2.617 5.612 9.844 1.0564 -0.3796 0.2144 + 3654TIP3 OH232980 5.363 4.771 0.801 0.2974 0.3848 -0.0853 + 3654TIP3 H132981 5.362 4.845 0.740 -0.1186 -0.6790 -1.4429 + 3654TIP3 H232982 5.270 4.754 0.818 0.3997 2.2744 2.9843 + 3655TIP3 OH232983 0.166 7.169 1.330 0.3411 -0.3436 0.6150 + 3655TIP3 H132984 0.228 7.177 1.403 0.2781 1.6735 0.5036 + 3655TIP3 H232985 0.209 7.211 1.256 -1.3080 1.6360 0.6824 + 3656TIP3 OH232986 1.939 0.719 8.042 0.3977 -0.1013 -0.0691 + 3656TIP3 H132987 1.919 0.660 7.970 1.3402 1.0625 -1.3206 + 3656TIP3 H232988 1.920 0.806 8.009 -0.9409 0.3471 1.7357 + 3657TIP3 OH232989 2.581 5.089 1.511 -0.4673 -0.0423 0.4457 + 3657TIP3 H132990 2.570 5.114 1.419 -0.8960 0.0243 0.5133 + 3657TIP3 H232991 2.600 4.995 1.507 0.7333 0.1931 0.2204 + 3658TIP3 OH232992 0.043 5.318 2.972 0.4302 0.2013 0.4105 + 3658TIP3 H132993 -0.003 5.392 3.011 0.5136 0.9931 -0.9400 + 3658TIP3 H232994 0.105 5.357 2.912 1.0056 -0.9509 0.2206 + 3659TIP3 OH232995 3.892 7.100 2.079 0.1953 -0.2215 0.3567 + 3659TIP3 H132996 3.980 7.130 2.103 0.0259 -0.7405 1.7075 + 3659TIP3 H232997 3.843 7.180 2.063 0.0720 0.2459 2.7517 + 3660TIP3 OH232998 6.817 0.169 2.713 -0.2179 -0.3691 -0.4801 + 3660TIP3 H132999 6.763 0.247 2.700 1.1626 1.0148 1.5988 + 3660TIP3 H233000 6.899 0.189 2.667 0.5911 -0.0230 1.0496 + 3661TIP3 OH233001 6.168 3.873 6.810 -0.4660 0.0955 0.2699 + 3661TIP3 H133002 6.228 3.827 6.751 -2.0246 -1.0895 -0.4467 + 3661TIP3 H233003 6.087 3.882 6.760 -0.9078 1.6698 1.2119 + 3662TIP3 OH233004 7.166 6.705 9.976 0.2033 -0.0473 0.0349 + 3662TIP3 H133005 7.259 6.727 9.971 0.6726 -1.5703 1.3530 + 3662TIP3 H233006 7.142 6.685 9.885 1.6532 -1.4227 -0.0935 + 3663TIP3 OH233007 7.003 2.092 0.419 0.0640 -0.5239 0.0589 + 3663TIP3 H133008 7.058 2.029 0.466 0.1498 -1.1393 -0.8488 + 3663TIP3 H233009 6.930 2.040 0.385 0.5064 -0.2824 -1.3112 + 3664TIP3 OH233010 1.564 1.602 9.802 1.0034 0.0730 -0.0443 + 3664TIP3 H133011 1.644 1.625 9.850 0.3582 1.2859 0.4963 + 3664TIP3 H233012 1.514 1.547 9.864 0.8087 0.4627 0.1499 + 3665TIP3 OH233013 0.557 0.426 8.355 -0.8858 0.4927 -0.0670 + 3665TIP3 H133014 0.600 0.444 8.271 0.0031 -0.4273 0.1793 + 3665TIP3 H233015 0.531 0.334 8.350 -0.5300 0.3382 0.8040 + 3666TIP3 OH233016 0.041 0.358 1.240 0.5317 -0.8951 -0.3807 + 3666TIP3 H133017 -0.034 0.298 1.234 0.3443 -0.6893 -0.1501 + 3666TIP3 H233018 0.025 0.407 1.321 0.8710 -0.7867 -0.3797 + 3667TIP3 OH233019 1.409 5.728 0.461 -0.2292 0.4783 0.1262 + 3667TIP3 H133020 1.363 5.705 0.542 -0.7822 -1.3199 -0.6437 + 3667TIP3 H233021 1.341 5.766 0.405 -0.3230 -0.2110 -0.2381 + 3668TIP3 OH233022 2.145 3.485 0.114 0.3198 0.4236 -0.3251 + 3668TIP3 H133023 2.167 3.564 0.163 -0.0517 0.8668 -0.8505 + 3668TIP3 H233024 2.050 3.492 0.100 0.4953 0.6229 -1.6036 + 3669TIP3 OH233025 7.262 4.623 7.673 0.4433 0.3811 -0.3178 + 3669TIP3 H133026 7.259 4.695 7.611 -0.2851 0.4379 -0.2262 + 3669TIP3 H233027 7.224 4.658 7.754 -0.1396 -0.1614 -0.3433 + 3670TIP3 OH233028 6.073 6.993 9.845 -0.0660 0.3505 0.0204 + 3670TIP3 H133029 6.093 6.977 9.752 -0.9102 -0.5584 -0.0221 + 3670TIP3 H233030 6.015 6.921 9.869 -1.8791 1.9263 0.5835 + 3671TIP3 OH233031 7.516 3.130 0.529 -0.3059 0.1828 -0.0023 + 3671TIP3 H133032 7.590 3.104 0.473 0.4331 1.3243 0.4010 + 3671TIP3 H233033 7.457 3.055 0.528 1.8483 -1.6306 1.3629 + 3672TIP3 OH233034 7.389 4.460 2.696 0.7001 -0.3051 0.3726 + 3672TIP3 H133035 7.432 4.468 2.781 0.4355 -0.0552 0.4867 + 3672TIP3 H233036 7.420 4.377 2.661 1.9549 0.2771 0.0523 + 3673TIP3 OH233037 4.306 0.163 2.069 0.3159 -0.0601 -0.1632 + 3673TIP3 H133038 4.220 0.151 2.028 0.6682 -0.5937 -0.7590 + 3673TIP3 H233039 4.365 0.107 2.019 1.3601 1.5860 -0.8913 + 3674TIP3 OH233040 7.282 0.265 0.218 -0.0537 0.1790 0.1294 + 3674TIP3 H133041 7.249 0.202 0.282 0.8926 1.4314 1.9515 + 3674TIP3 H233042 7.217 0.335 0.217 1.2884 1.5513 2.0000 + 3675TIP3 OH233043 6.358 1.898 0.669 0.4598 -0.2144 -0.6193 + 3675TIP3 H133044 6.347 1.990 0.693 2.4603 -0.1071 0.1115 + 3675TIP3 H233045 6.335 1.850 0.748 0.3911 -0.2712 -0.6742 + 3676TIP3 OH233046 3.661 0.300 9.332 -0.0414 -0.1205 0.5426 + 3676TIP3 H133047 3.618 0.363 9.390 1.1027 0.4580 0.7898 + 3676TIP3 H233048 3.744 0.341 9.311 -0.9240 0.2920 -2.5703 + 3677TIP3 OH233049 5.472 6.690 2.257 -0.0163 0.4354 0.1597 + 3677TIP3 H133050 5.451 6.783 2.251 -2.8105 -0.0893 0.2556 + 3677TIP3 H233051 5.501 6.666 2.169 -1.4352 0.9993 -0.5007 + 3678TIP3 OH233052 5.519 3.164 1.126 0.3005 0.0402 -0.2561 + 3678TIP3 H133053 5.523 3.119 1.210 -0.6694 0.1553 -0.1378 + 3678TIP3 H233054 5.441 3.128 1.083 -0.1292 1.1427 -0.4295 + 3679TIP3 OH233055 4.596 4.872 9.368 -0.6906 0.0357 0.0956 + 3679TIP3 H133056 4.596 4.794 9.424 -1.2690 0.1535 0.2682 + 3679TIP3 H233057 4.647 4.847 9.291 -1.2554 -0.6737 -0.0609 + 3680TIP3 OH233058 7.315 0.002 2.969 0.1868 -0.5769 -0.0352 + 3680TIP3 H133059 7.386 0.006 3.033 0.4401 -0.7833 -0.2994 + 3680TIP3 H233060 7.355 -0.039 2.892 0.0988 0.3824 -0.6075 + 3681TIP3 OH233061 3.300 6.563 0.201 -0.1553 -0.2778 -0.0940 + 3681TIP3 H133062 3.260 6.619 0.134 -0.3957 0.6500 0.7941 + 3681TIP3 H233063 3.336 6.624 0.265 -0.3641 -1.1405 0.8804 + 3682TIP3 OH233064 5.738 2.749 1.885 -0.1786 -0.4363 0.1726 + 3682TIP3 H133065 5.704 2.768 1.972 0.6509 -1.2118 0.6825 + 3682TIP3 H233066 5.818 2.699 1.900 1.8548 2.2118 -0.9180 + 3683TIP3 OH233067 3.183 7.081 0.043 0.1669 -0.1076 0.3834 + 3683TIP3 H133068 3.136 7.149 0.092 -1.4340 0.0584 -1.2833 + 3683TIP3 H233069 3.122 7.055 -0.026 3.0008 1.0890 -2.8426 + 3684TIP3 OH233070 5.441 4.966 8.303 -0.1560 0.0227 -0.3821 + 3684TIP3 H133071 5.351 4.938 8.322 -0.0370 -0.5925 -0.6969 + 3684TIP3 H233072 5.475 4.999 8.386 -0.6738 0.2649 -0.2628 + 3685TIP3 OH233073 3.429 7.253 1.621 0.0151 0.5377 0.1272 + 3685TIP3 H133074 3.393 7.326 1.571 -0.7865 0.3646 0.4422 + 3685TIP3 H233075 3.415 7.277 1.713 -1.0336 -0.3829 0.2242 + 3686TIP3 OH233076 4.946 2.182 2.763 0.0455 -0.3884 0.1834 + 3686TIP3 H133077 4.920 2.093 2.786 1.6015 -1.2198 -1.0760 + 3686TIP3 H233078 4.998 2.173 2.684 -2.5869 2.0350 -2.0687 + 3687TIP3 OH233079 5.910 3.020 3.165 0.1420 0.4196 -1.1103 + 3687TIP3 H133080 5.923 2.940 3.114 -0.2729 -0.9119 0.7609 + 3687TIP3 H233081 5.834 3.001 3.221 0.8200 1.6461 0.2884 + 3688TIP3 OH233082 1.698 1.320 9.320 -0.1269 0.0153 -0.1188 + 3688TIP3 H133083 1.768 1.335 9.258 0.5462 2.6479 1.1332 + 3688TIP3 H233084 1.621 1.360 9.280 -1.0526 -2.7818 -1.4478 + 3689TIP3 OH233085 3.106 1.362 8.136 0.3207 0.7418 -0.0720 + 3689TIP3 H133086 3.034 1.416 8.169 0.4116 -0.2549 1.9625 + 3689TIP3 H233087 3.170 1.363 8.207 1.1815 -0.4349 -0.7923 + 3690TIP3 OH233088 2.789 3.309 1.555 0.5850 0.7903 0.0523 + 3690TIP3 H133089 2.878 3.305 1.589 1.1603 0.1910 -1.4451 + 3690TIP3 H233090 2.800 3.328 1.462 -0.8304 0.2248 -0.2519 + 3691TIP3 OH233091 3.552 4.130 0.919 -0.3393 0.2931 -0.1199 + 3691TIP3 H133092 3.457 4.144 0.914 -0.7504 -1.5781 1.2487 + 3691TIP3 H233093 3.588 4.187 0.852 -2.6579 -0.8398 -2.5179 + 3692TIP3 OH233094 2.063 4.515 7.046 -0.1672 -0.2310 0.1000 + 3692TIP3 H133095 1.980 4.470 7.061 -1.0865 1.6705 1.0617 + 3692TIP3 H233096 2.043 4.607 7.061 2.3467 0.1932 1.3953 + 3693TIP3 OH233097 6.495 6.122 9.646 0.4458 0.6002 -0.3178 + 3693TIP3 H133098 6.462 6.073 9.721 0.0588 1.1098 -0.1454 + 3693TIP3 H233099 6.417 6.151 9.600 0.6778 0.6271 -0.7005 + 3694TIP3 OH233100 0.473 7.576 0.727 -0.0953 0.1468 0.4718 + 3694TIP3 H133101 0.405 7.509 0.727 -0.7558 0.8094 -0.1153 + 3694TIP3 H233102 0.519 7.563 0.643 0.9971 -0.7700 1.1755 + 3695TIP3 OH233103 0.102 3.019 2.067 -0.3876 0.3265 -0.1082 + 3695TIP3 H133104 0.006 3.013 2.065 -0.5617 2.4202 -1.6674 + 3695TIP3 H233105 0.123 3.029 2.160 -1.6330 -0.5006 0.2919 + 3696TIP3 OH233106 1.244 2.821 0.492 0.2574 -0.4878 -0.5138 + 3696TIP3 H133107 1.172 2.811 0.430 -0.6030 1.2141 0.1234 + 3696TIP3 H233108 1.202 2.816 0.578 0.6114 1.9725 -0.1328 + 3697TIP3 OH233109 6.820 1.779 2.143 -0.0550 0.2317 0.9290 + 3697TIP3 H133110 6.882 1.720 2.100 0.3195 0.9504 0.4766 + 3697TIP3 H233111 6.874 1.848 2.181 -0.5603 0.7893 0.6513 + 3698TIP3 OH233112 6.840 4.226 0.253 0.3430 0.3940 0.4075 + 3698TIP3 H133113 6.906 4.158 0.242 -0.1212 0.3116 -2.7083 + 3698TIP3 H233114 6.882 4.306 0.221 -0.5766 0.6171 -0.2984 + 3699TIP3 OH233115 3.657 6.128 6.929 0.2641 1.0760 0.1942 + 3699TIP3 H133116 3.734 6.183 6.942 1.1903 -0.6807 2.8176 + 3699TIP3 H233117 3.604 6.140 7.008 -1.6873 1.4580 -1.1035 + 3700TIP3 OH233118 4.708 4.068 6.642 -0.1052 0.3250 0.1535 + 3700TIP3 H133119 4.638 4.133 6.651 0.7583 1.6163 -1.7068 + 3700TIP3 H233120 4.731 4.071 6.549 0.5496 -2.0923 0.1654 + 3701TIP3 OH233121 3.919 3.011 0.912 -0.1317 -0.2364 -0.3889 + 3701TIP3 H133122 3.875 2.932 0.881 1.0524 -1.2689 0.4500 + 3701TIP3 H233123 3.869 3.037 0.990 -1.9006 1.2146 -1.9083 + 3702TIP3 OH233124 3.462 7.556 8.521 -0.5741 0.3088 0.0463 + 3702TIP3 H133125 3.366 7.556 8.519 -0.5838 0.0943 0.4705 + 3702TIP3 H233126 3.484 7.579 8.611 -0.2202 0.7021 -0.1380 + 3703TIP3 OH233127 0.208 1.127 1.829 -0.1348 0.0056 -0.0194 + 3703TIP3 H133128 0.296 1.090 1.829 -0.4494 -0.7538 0.2201 + 3703TIP3 H233129 0.190 1.145 1.922 0.6762 2.4057 -0.2495 + 3704TIP3 OH233130 0.078 3.474 9.919 0.4895 -0.6402 -0.6923 + 3704TIP3 H133131 0.038 3.452 9.835 -0.7341 1.0661 -0.6178 + 3704TIP3 H233132 0.033 3.418 9.983 1.5410 -2.0632 -1.1512 + 3705TIP3 OH233133 1.131 4.397 1.831 0.0539 -0.0071 0.4682 + 3705TIP3 H133134 1.125 4.303 1.814 -0.2603 0.2273 -0.8125 + 3705TIP3 H233135 1.199 4.429 1.772 -1.2107 0.8761 -0.5824 + 3706TIP3 OH233136 4.926 4.111 7.640 0.4529 0.1922 -0.0111 + 3706TIP3 H133137 4.926 4.116 7.545 0.1686 1.2605 0.0342 + 3706TIP3 H233138 4.896 4.022 7.660 0.9960 -0.1999 -0.9164 + 3707TIP3 OH233139 1.950 4.491 1.746 0.8494 -0.4384 0.7252 + 3707TIP3 H133140 2.032 4.538 1.764 0.8449 -0.5540 1.0536 + 3707TIP3 H233141 1.925 4.453 1.830 1.1206 -1.4630 0.3531 + 3708TIP3 OH233142 0.254 6.121 9.427 0.1643 -0.2705 -0.6252 + 3708TIP3 H133143 0.267 6.027 9.419 0.5713 -0.3301 0.5939 + 3708TIP3 H233144 0.342 6.156 9.441 -0.2908 -0.1254 2.6158 + 3709TIP3 OH233145 0.077 1.582 9.834 -0.7670 -0.3895 0.9576 + 3709TIP3 H133146 0.043 1.513 9.891 -0.4256 -1.4186 -0.0427 + 3709TIP3 H233147 0.032 1.568 9.750 0.5094 -0.4522 0.2502 + 3710TIP3 OH233148 5.171 2.072 8.841 -0.7002 -0.1967 0.2097 + 3710TIP3 H133149 5.200 2.007 8.905 -0.4758 1.0265 1.4067 + 3710TIP3 H233150 5.132 2.021 8.771 -0.3549 -1.6266 1.0170 + 3711TIP3 OH233151 4.721 1.649 2.022 -0.1589 -0.2882 0.0103 + 3711TIP3 H133152 4.734 1.611 2.109 0.9493 -1.8231 -0.7932 + 3711TIP3 H233153 4.665 1.586 1.977 -0.6236 0.4379 -0.4445 + 3712TIP3 OH233154 0.920 0.355 0.444 -0.3325 0.0406 -0.5536 + 3712TIP3 H133155 0.875 0.421 0.496 -1.7618 -0.1165 -1.5168 + 3712TIP3 H233156 0.853 0.288 0.428 0.2404 -0.2371 -1.9887 + 3713TIP3 OH233157 1.567 6.123 0.602 0.2351 -0.1852 -0.1115 + 3713TIP3 H133158 1.598 6.035 0.583 1.1534 0.1335 -0.1618 + 3713TIP3 H233159 1.569 6.130 0.697 0.9894 0.0499 -0.1336 + 3714TIP3 OH233160 7.215 5.843 2.131 -0.5877 -0.4814 -0.2750 + 3714TIP3 H133161 7.197 5.912 2.195 1.0986 -0.8897 0.6790 + 3714TIP3 H233162 7.228 5.764 2.184 1.6932 -0.6584 -1.0274 + 3715TIP3 OH233163 0.570 6.024 0.260 -0.4066 0.4089 -0.1587 + 3715TIP3 H133164 0.581 5.943 0.209 1.0821 1.0331 -0.8968 + 3715TIP3 H233165 0.636 6.017 0.330 -1.5545 0.1556 0.9456 + 3716TIP3 OH233166 7.253 7.022 2.318 0.3728 -0.0047 0.0658 + 3716TIP3 H133167 7.347 7.022 2.301 0.3996 1.1652 0.1053 + 3716TIP3 H233168 7.229 7.115 2.319 -0.4117 -0.1664 2.0712 + 3717TIP3 OH233169 7.411 4.179 0.007 -0.1497 0.1278 -0.3120 + 3717TIP3 H133170 7.408 4.126 -0.072 3.8153 -1.9011 0.6299 + 3717TIP3 H233171 7.415 4.269 -0.026 -0.5892 -0.5067 -2.2755 + 3718TIP3 OH233172 7.209 6.830 1.235 0.0618 0.0705 -0.0813 + 3718TIP3 H133173 7.237 6.839 1.326 0.2307 1.1073 -0.2198 + 3718TIP3 H233174 7.274 6.771 1.196 1.7281 1.8728 -0.2222 + 3719TIP3 OH233175 7.103 2.258 6.662 0.0388 -0.2606 -0.3912 + 3719TIP3 H133176 7.186 2.289 6.625 -0.6266 1.1708 -0.7180 + 3719TIP3 H233177 7.036 2.291 6.602 -0.8585 -0.4265 0.4995 + 3720TIP3 OH233178 1.089 6.988 2.633 -0.1565 0.5685 0.2251 + 3720TIP3 H133179 1.022 7.013 2.697 -0.3746 -0.4211 0.3909 + 3720TIP3 H233180 1.094 7.063 2.573 -1.0981 0.8296 0.4648 + 3721TIP3 OH233181 1.702 1.017 2.460 0.0513 0.0472 0.6752 + 3721TIP3 H133182 1.613 1.005 2.493 -0.3296 0.2436 -0.2535 + 3721TIP3 H233183 1.717 1.111 2.464 1.0389 -0.1405 2.8526 + 3722TIP3 OH233184 4.803 1.742 0.700 -0.1805 0.2700 0.5421 + 3722TIP3 H133185 4.887 1.770 0.737 0.5682 -0.1689 -0.7562 + 3722TIP3 H233186 4.750 1.720 0.777 0.3886 1.8649 1.4509 + 3723TIP3 OH233187 2.542 6.721 0.230 -0.0072 0.3498 0.3386 + 3723TIP3 H133188 2.575 6.810 0.221 0.2580 0.0789 -1.9597 + 3723TIP3 H233189 2.465 6.719 0.174 2.1646 -1.8306 -2.8766 + 3724TIP3 OH233190 4.570 7.073 2.804 0.5379 0.0937 0.6285 + 3724TIP3 H133191 4.615 7.131 2.865 0.6650 -0.4015 1.0071 + 3724TIP3 H233192 4.477 7.080 2.827 0.3662 1.2463 -0.2607 + 3725TIP3 OH233193 6.866 2.551 9.835 0.2608 0.1561 0.4749 + 3725TIP3 H133194 6.896 2.465 9.808 1.0600 0.7548 -0.6109 + 3725TIP3 H233195 6.933 2.582 9.896 -0.6842 -0.4978 1.8944 + 3726TIP3 OH233196 4.939 1.721 8.105 0.0796 -0.8662 0.0309 + 3726TIP3 H133197 4.959 1.779 8.031 3.2153 -1.4632 0.2654 + 3726TIP3 H233198 4.897 1.645 8.065 -2.7906 0.8236 -0.4424 + 3727TIP3 OH233199 3.601 3.823 8.233 0.0853 -0.2340 -0.0354 + 3727TIP3 H133200 3.506 3.812 8.231 0.0856 -0.2311 -0.0658 + 3727TIP3 H233201 3.629 3.773 8.310 0.0944 -0.5242 -0.2249 + 3728TIP3 OH233202 0.498 5.333 9.574 -0.1951 -0.2309 -0.0986 + 3728TIP3 H133203 0.459 5.358 9.658 1.1276 -3.6824 1.7354 + 3728TIP3 H233204 0.590 5.359 9.581 -0.1111 -0.4025 -0.5312 + 3729TIP3 OH233205 0.782 1.916 3.378 0.0819 0.0765 -0.3985 + 3729TIP3 H133206 0.819 1.850 3.437 -0.2521 -1.2754 -1.6499 + 3729TIP3 H233207 0.837 1.993 3.390 0.2175 -0.2510 1.4272 + 3730TIP3 OH233208 2.075 5.293 1.130 -0.0413 0.0792 -0.1008 + 3730TIP3 H133209 2.025 5.247 1.063 0.4492 0.7560 -0.9457 + 3730TIP3 H233210 2.089 5.227 1.199 -1.6383 -0.2580 -0.0596 + 3731TIP3 OH233211 7.418 4.724 2.235 -0.1955 0.2076 -0.3018 + 3731TIP3 H133212 7.325 4.744 2.239 -0.2560 -0.2363 1.0473 + 3731TIP3 H233213 7.429 4.647 2.291 0.9464 0.1126 -0.6196 + 3732TIP3 OH233214 2.051 7.470 0.325 -0.0015 0.2063 -0.0818 + 3732TIP3 H133215 2.001 7.393 0.299 0.6162 0.4068 -2.0610 + 3732TIP3 H233216 2.141 7.439 0.336 -0.2503 0.1071 2.1218 + 3733TIP3 OH233217 6.159 5.708 7.035 0.4511 -0.0995 0.4196 + 3733TIP3 H133218 6.203 5.653 6.970 -2.3004 0.2295 -1.9091 + 3733TIP3 H233219 6.197 5.795 7.020 0.1568 -0.1126 -0.4681 + 3734TIP3 OH233220 6.379 0.962 7.779 0.0226 0.3078 -0.8260 + 3734TIP3 H133221 6.385 1.050 7.814 0.7340 -0.6127 1.5873 + 3734TIP3 H233222 6.468 0.929 7.781 -0.6283 -1.6148 1.7332 + 3735TIP3 OH233223 3.510 2.604 0.572 -0.3460 0.0398 -0.3982 + 3735TIP3 H133224 3.590 2.553 0.558 0.5345 0.0245 3.5349 + 3735TIP3 H233225 3.475 2.618 0.484 1.7419 -3.4600 -2.0205 + 3736TIP3 OH233226 4.622 7.403 8.475 -0.0378 -0.2263 0.4886 + 3736TIP3 H133227 4.601 7.324 8.424 -0.1611 0.0323 0.1272 + 3736TIP3 H233228 4.701 7.437 8.434 0.4217 -0.5483 1.0977 + 3737TIP3 OH233229 1.988 5.074 0.421 0.0058 0.3058 0.0580 + 3737TIP3 H133230 1.940 5.041 0.345 1.3451 -0.2417 -0.6052 + 3737TIP3 H233231 2.025 4.995 0.462 2.2926 0.8159 -0.8639 + 3738TIP3 OH233232 0.028 6.753 2.837 -0.2751 0.2354 0.1004 + 3738TIP3 H133233 0.035 6.786 2.927 -2.9020 1.4403 -0.0476 + 3738TIP3 H233234 0.030 6.658 2.847 2.1491 0.2944 1.0818 + 3739TIP3 OH233235 3.722 2.797 3.223 -0.1423 0.0707 0.0007 + 3739TIP3 H133236 3.669 2.757 3.154 -1.0396 0.5907 0.3771 + 3739TIP3 H233237 3.692 2.756 3.304 0.0319 0.3683 0.2173 + 3740TIP3 OH233238 4.346 5.525 9.074 0.4997 -0.2440 -0.1498 + 3740TIP3 H133239 4.391 5.552 9.154 0.1407 1.7750 -0.5768 + 3740TIP3 H233240 4.416 5.500 9.014 0.8085 -1.0673 0.5455 + 3741TIP3 OH233241 7.292 3.708 2.065 0.5188 0.5722 0.3378 + 3741TIP3 H133242 7.320 3.778 2.124 -0.2559 0.6512 0.6276 + 3741TIP3 H233243 7.352 3.636 2.082 0.7774 0.8653 0.6712 + 3742TIP3 OH233244 2.061 3.212 1.434 -0.1974 0.3431 -0.1274 + 3742TIP3 H133245 1.994 3.271 1.400 -0.2714 0.2837 -0.0860 + 3742TIP3 H233246 2.118 3.194 1.359 0.2759 1.0825 0.0426 + 3743TIP3 OH233247 5.605 2.731 0.513 0.0350 0.3310 0.6806 + 3743TIP3 H133248 5.636 2.660 0.457 1.1313 0.1502 1.4734 + 3743TIP3 H233249 5.632 2.705 0.601 0.5792 1.7846 0.9718 + 3744TIP3 OH233250 1.448 6.502 6.739 0.4785 0.1768 -0.0198 + 3744TIP3 H133251 1.516 6.505 6.807 0.9229 -0.4523 -0.4286 + 3744TIP3 H233252 1.373 6.545 6.779 1.4676 1.9615 0.0424 + 3745TIP3 OH233253 3.785 4.971 0.431 -0.1561 0.2882 0.0211 + 3745TIP3 H133254 3.711 4.988 0.489 -0.5369 0.8780 -0.6217 + 3745TIP3 H233255 3.862 4.980 0.486 -0.4529 1.8952 0.2162 + 3746TIP3 OH233256 2.358 3.343 9.316 0.3663 0.4749 -0.0999 + 3746TIP3 H133257 2.337 3.401 9.242 2.1024 2.1054 0.6041 + 3746TIP3 H233258 2.454 3.340 9.317 0.3497 -0.3503 1.4660 + 3747TIP3 OH233259 3.024 4.672 0.726 0.1419 -0.2333 -0.1212 + 3747TIP3 H133260 2.966 4.602 0.695 -0.4220 -1.1006 2.5747 + 3747TIP3 H233261 3.096 4.626 0.769 1.5147 0.8724 -1.1768 + 3748TIP3 OH233262 3.100 4.638 1.601 0.2944 -0.1191 0.1144 + 3748TIP3 H133263 3.042 4.577 1.646 -0.5894 0.4420 -0.2260 + 3748TIP3 H233264 3.135 4.695 1.670 1.7499 -1.4804 0.5422 + 3749TIP3 OH233265 1.526 0.606 3.290 -0.0385 -0.2301 0.3785 + 3749TIP3 H133266 1.467 0.571 3.357 0.1358 -2.6405 -0.6167 + 3749TIP3 H233267 1.561 0.528 3.246 1.0478 1.2304 -1.4981 + 3750TIP3 OH233268 3.896 5.445 9.911 0.7741 -0.0596 0.7379 + 3750TIP3 H133269 3.822 5.429 9.969 1.2341 -0.3832 1.2505 + 3750TIP3 H233270 3.933 5.358 9.895 0.4412 -0.0195 -0.3410 + 3751TIP3 OH233271 2.609 1.890 8.461 -0.2470 0.1738 0.2504 + 3751TIP3 H133272 2.661 1.966 8.437 -1.4344 0.2919 -2.2923 + 3751TIP3 H233273 2.609 1.835 8.383 -1.8869 -0.9781 1.0005 + 3752TIP3 OH233274 6.427 3.593 0.338 0.0925 -0.1340 0.5070 + 3752TIP3 H133275 6.439 3.545 0.420 0.7629 0.2646 0.6451 + 3752TIP3 H233276 6.513 3.591 0.295 -0.3243 -0.5964 -0.3334 + 3753TIP3 OH233277 0.413 4.507 8.356 0.1414 -0.5619 0.5194 + 3753TIP3 H133278 0.434 4.593 8.319 1.8679 -0.9698 0.4616 + 3753TIP3 H233279 0.327 4.518 8.396 -1.1044 0.3363 -2.2042 + 3754TIP3 OH233280 1.623 6.462 8.779 0.2706 -0.0925 0.0611 + 3754TIP3 H133281 1.717 6.442 8.775 0.6304 1.5829 -0.4186 + 3754TIP3 H233282 1.603 6.502 8.694 -0.8838 -0.4001 0.1680 + 3755TIP3 OH233283 0.302 6.923 2.917 -0.4053 -0.2498 0.0153 + 3755TIP3 H133284 0.315 6.830 2.935 -0.5142 -0.0718 1.0838 + 3755TIP3 H233285 0.243 6.953 2.987 1.1593 1.0458 0.8318 + 3756TIP3 OH233286 7.440 2.961 9.423 0.1959 0.0251 -0.0485 + 3756TIP3 H133287 7.395 2.877 9.412 0.0358 0.1993 -0.8082 + 3756TIP3 H233288 7.395 3.020 9.362 0.4277 0.6140 0.3405 + 3757TIP3 OH233289 1.701 2.383 8.475 -0.0624 -0.1462 0.1971 + 3757TIP3 H133290 1.796 2.383 8.482 -0.1437 -0.8902 1.7632 + 3757TIP3 H233291 1.671 2.420 8.559 -1.1538 -0.2846 -0.1193 + 3758TIP3 OH233292 5.079 1.262 9.593 0.4268 0.7291 0.0940 + 3758TIP3 H133293 5.092 1.172 9.566 0.8132 0.8398 -0.0895 + 3758TIP3 H233294 4.992 1.285 9.560 0.8848 0.8636 -1.0434 + 3759TIP3 OH233295 4.522 5.736 8.791 -0.0883 0.3446 -0.2819 + 3759TIP3 H133296 4.596 5.685 8.760 0.7532 1.1270 0.3649 + 3759TIP3 H233297 4.527 5.730 8.887 0.7277 2.5058 -0.1212 + 3760TIP3 OH233298 2.189 5.844 7.979 -0.0010 0.2397 -0.3064 + 3760TIP3 H133299 2.226 5.931 7.993 1.5018 -0.2713 -0.8958 + 3760TIP3 H233300 2.126 5.856 7.908 -0.6780 1.0328 0.3896 + 3761TIP3 OH233301 5.237 3.470 7.989 -0.2506 -0.3613 0.1592 + 3761TIP3 H133302 5.207 3.390 8.031 -1.4987 0.3615 0.6890 + 3761TIP3 H233303 5.331 3.455 7.974 -0.6601 -2.3479 -0.7928 + 3762TIP3 OH233304 6.437 5.750 7.970 -0.6341 -0.3417 -0.2978 + 3762TIP3 H133305 6.386 5.710 7.900 -3.0228 0.9372 0.5805 + 3762TIP3 H233306 6.452 5.679 8.033 -0.4462 -0.9682 -1.0404 + 3763TIP3 OH233307 3.380 0.040 7.202 0.0335 0.4262 -0.1965 + 3763TIP3 H133308 3.356 -0.035 7.256 2.1894 -0.2871 -0.1302 + 3763TIP3 H233309 3.297 0.076 7.172 -1.1577 -0.2991 2.0249 + 3764TIP3 OH233310 0.829 3.370 9.603 -0.1845 0.3156 -0.4336 + 3764TIP3 H133311 0.837 3.341 9.512 2.6301 2.8781 -1.1802 + 3764TIP3 H233312 0.758 3.433 9.602 -1.7957 -1.4239 -0.2516 + 3765TIP3 OH233313 1.686 2.408 1.986 -0.5683 0.5212 0.7181 + 3765TIP3 H133314 1.738 2.393 1.907 -0.8375 0.4303 0.5566 + 3765TIP3 H233315 1.730 2.357 2.054 0.9343 2.2625 1.1579 + 3766TIP3 OH233316 7.101 6.068 2.630 0.1991 0.1999 0.1884 + 3766TIP3 H133317 7.013 6.103 2.620 -0.0414 -0.5788 -0.5958 + 3766TIP3 H233318 7.094 6.005 2.702 -0.4125 -1.4118 -1.2159 + 3767TIP3 OH233319 6.128 3.072 1.795 -0.2291 1.1111 0.2422 + 3767TIP3 H133320 6.156 2.998 1.849 0.8056 -0.1117 -1.8404 + 3767TIP3 H233321 6.048 3.104 1.838 -0.6283 -1.1058 1.2945 + 3768TIP3 OH233322 5.185 4.343 9.105 -0.2558 0.1964 -0.3212 + 3768TIP3 H133323 5.248 4.335 9.176 0.2174 1.4671 -0.5751 + 3768TIP3 H233324 5.135 4.422 9.125 0.7147 1.3039 -2.0108 + 3769TIP3 OH233325 4.741 3.115 1.532 -0.5149 0.7634 -0.0688 + 3769TIP3 H133326 4.700 3.040 1.489 1.3721 -0.8611 0.8206 + 3769TIP3 H233327 4.712 3.190 1.480 -0.8125 -0.7818 -2.3069 + 3770TIP3 OH233328 2.354 0.160 0.916 -0.2586 0.1612 -0.5903 + 3770TIP3 H133329 2.415 0.211 0.863 -0.9519 2.8903 1.0486 + 3770TIP3 H233330 2.316 0.224 0.977 -1.0625 -2.3832 1.7592 + 3771TIP3 OH233331 5.407 1.012 7.015 -0.1907 0.0388 -0.1518 + 3771TIP3 H133332 5.406 0.922 7.046 0.0491 0.5275 1.3373 + 3771TIP3 H233333 5.490 1.020 6.967 0.1077 -0.3436 0.2951 + 3772TIP3 OH233334 3.448 1.856 1.356 0.2607 -0.3292 -0.5558 + 3772TIP3 H133335 3.479 1.766 1.347 1.2048 -0.0621 -0.1021 + 3772TIP3 H233336 3.384 1.852 1.427 -0.4714 -0.8171 -1.2305 + 3773TIP3 OH233337 2.620 1.803 6.616 0.2191 0.1063 -0.2621 + 3773TIP3 H133338 2.693 1.751 6.583 -0.1222 -1.9111 1.8937 + 3773TIP3 H233339 2.644 1.823 6.706 -1.1394 0.8700 -0.0403 + 3774TIP3 OH233340 6.465 0.525 1.140 -0.2305 -0.0078 0.5261 + 3774TIP3 H133341 6.476 0.617 1.116 -0.0548 -0.0593 0.4118 + 3774TIP3 H233342 6.552 0.497 1.168 0.2169 -0.7247 -1.4421 + 3775TIP3 OH233343 1.793 2.634 9.074 0.0654 -0.4086 0.1922 + 3775TIP3 H133344 1.778 2.648 8.981 -0.3982 -0.7409 0.2176 + 3775TIP3 H233345 1.883 2.601 9.079 0.9758 1.8586 0.0704 + 3776TIP3 OH233346 4.543 0.141 7.828 -0.1705 -0.0319 -1.0127 + 3776TIP3 H133347 4.635 0.117 7.839 -0.8341 -2.1918 0.6204 + 3776TIP3 H233348 4.545 0.224 7.782 2.5827 -0.1819 -1.3282 + 3777TIP3 OH233349 5.466 5.939 1.534 0.5320 -0.0706 0.3675 + 3777TIP3 H133350 5.510 5.998 1.473 0.8175 0.1178 0.7543 + 3777TIP3 H233351 5.536 5.908 1.592 0.8736 -2.5221 -1.1591 + 3778TIP3 OH233352 5.796 2.866 1.176 -0.6339 -0.1013 0.8854 + 3778TIP3 H133353 5.745 2.929 1.227 0.6223 -0.6355 2.9459 + 3778TIP3 H233354 5.887 2.889 1.193 -0.1073 -2.7107 2.1554 + 3779TIP3 OH233355 3.030 7.178 7.425 -0.8597 0.2472 1.0914 + 3779TIP3 H133356 3.107 7.235 7.435 -0.2497 0.0605 -1.7760 + 3779TIP3 H233357 3.063 7.090 7.446 0.3637 -0.1360 -1.9003 + 3780TIP3 OH233358 6.692 5.122 7.585 0.3979 -0.5694 -0.3917 + 3780TIP3 H133359 6.745 5.104 7.663 -1.3541 1.7377 1.4808 + 3780TIP3 H233360 6.690 5.217 7.578 -1.1232 -0.6649 -2.0845 + 3781TIP3 OH233361 7.331 4.271 3.088 0.0946 0.1004 0.2323 + 3781TIP3 H133362 7.253 4.325 3.075 1.2423 2.0087 0.8551 + 3781TIP3 H233363 7.396 4.307 3.027 0.1665 -2.2762 -1.2168 + 3782TIP3 OH233364 7.293 2.721 9.435 0.7692 0.2791 -0.2674 + 3782TIP3 H133365 7.306 2.691 9.345 1.6329 0.4401 -0.2028 + 3782TIP3 H233366 7.271 2.641 9.484 0.0868 0.2228 -0.6481 + 3783TIP3 OH233367 1.201 6.324 8.383 0.2778 -0.0238 0.3194 + 3783TIP3 H133368 1.206 6.290 8.473 0.1143 2.6922 1.4555 + 3783TIP3 H233369 1.108 6.330 8.364 0.3118 -0.5378 -0.0236 + 3784TIP3 OH233370 0.620 1.417 2.192 0.0560 -0.0127 0.4938 + 3784TIP3 H133371 0.569 1.498 2.182 2.3597 1.3112 -1.6592 + 3784TIP3 H233372 0.589 1.360 2.123 -1.3301 -0.9097 1.8017 + 3785TIP3 OH233373 7.020 1.989 9.207 0.8685 -0.0206 0.2254 + 3785TIP3 H133374 7.067 1.951 9.281 1.7869 -0.2181 -0.4508 + 3785TIP3 H233375 7.040 1.931 9.133 1.2468 1.0471 -0.5301 + 3786TIP3 OH233376 4.281 5.827 9.417 -0.3785 0.1341 0.5948 + 3786TIP3 H133377 4.325 5.907 9.389 0.2363 -0.2405 0.4843 + 3786TIP3 H233378 4.263 5.840 9.510 0.9038 -0.1264 0.8932 + 3787TIP3 OH233379 6.341 1.352 1.087 -0.1918 -0.1199 0.1102 + 3787TIP3 H133380 6.399 1.310 1.150 0.5238 0.0329 -0.4239 + 3787TIP3 H233381 6.280 1.283 1.060 0.9300 -0.8272 -0.7090 + 3788TIP3 OH233382 0.076 1.216 2.466 0.0919 -0.4143 0.3606 + 3788TIP3 H133383 0.171 1.216 2.456 0.2911 -1.6659 1.9024 + 3788TIP3 H233384 0.061 1.176 2.552 -1.7746 1.1009 0.8147 + 3789TIP3 OH233385 4.364 0.562 9.538 0.4429 -0.6474 -0.0607 + 3789TIP3 H133386 4.273 0.533 9.529 0.4382 -0.8506 0.6149 + 3789TIP3 H233387 4.369 0.599 9.626 0.6417 0.7408 -0.6365 + 3790TIP3 OH233388 0.513 1.127 0.072 0.4827 -0.5365 0.1092 + 3790TIP3 H133389 0.534 1.221 0.076 0.4329 -0.5344 0.3331 + 3790TIP3 H233390 0.556 1.090 0.149 0.1198 -0.6226 0.2727 + 3791TIP3 OH233391 4.317 6.924 0.594 0.3533 -0.0343 0.1594 + 3791TIP3 H133392 4.357 6.837 0.595 0.8465 0.1757 -0.4478 + 3791TIP3 H233393 4.293 6.938 0.502 0.1900 0.4295 0.2708 + 3792TIP3 OH233394 7.316 1.921 8.389 0.1920 0.4564 -0.1395 + 3792TIP3 H133395 7.311 1.997 8.331 0.6382 -0.0382 -0.8537 + 3792TIP3 H233396 7.229 1.915 8.429 -0.6642 -0.0825 -1.9451 + 3793TIP3 OH233397 0.167 7.107 3.095 -0.0758 -0.7698 -0.0174 + 3793TIP3 H133398 0.231 7.141 3.033 -0.8478 -2.1592 -1.6848 + 3793TIP3 H233399 0.151 7.179 3.156 1.7807 0.1696 -0.5573 + 3794TIP3 OH233400 4.363 1.695 0.252 -0.5720 0.5434 -0.4433 + 3794TIP3 H133401 4.304 1.647 0.194 -1.1711 2.7662 -1.8240 + 3794TIP3 H233402 4.305 1.735 0.317 0.0326 -1.4099 1.3773 + 3795TIP3 OH233403 7.341 7.007 6.759 -0.9676 -0.6651 0.1667 + 3795TIP3 H133404 7.254 6.972 6.775 -0.2999 -0.9668 4.3631 + 3795TIP3 H233405 7.397 6.930 6.747 -0.8520 -0.6467 0.5558 + 3796TIP3 OH233406 1.344 7.244 6.722 0.0205 -0.2142 -0.1763 + 3796TIP3 H133407 1.280 7.194 6.670 0.1984 0.2157 -0.8262 + 3796TIP3 H233408 1.300 7.261 6.805 -1.2993 1.3284 -1.1275 + 3797TIP3 OH233409 7.432 1.824 0.584 -0.5443 -0.1542 0.2774 + 3797TIP3 H133410 7.450 1.910 0.545 1.0621 0.0817 1.4090 + 3797TIP3 H233411 7.518 1.784 0.593 -1.2814 -1.9175 -0.2417 + 3798TIP3 OH233412 3.065 0.204 0.993 0.3058 -0.1440 0.1376 + 3798TIP3 H133413 3.014 0.159 0.926 0.8415 -0.6260 0.0462 + 3798TIP3 H233414 3.093 0.135 1.052 -0.9388 0.3788 1.4123 + 3799TIP3 OH233415 7.260 3.715 0.839 -0.2881 0.1915 0.1550 + 3799TIP3 H133416 7.207 3.648 0.796 -0.2032 -0.9558 1.7405 + 3799TIP3 H233417 7.347 3.675 0.847 -0.4592 0.0987 1.9038 + 3800TIP3 OH233418 1.996 2.744 0.085 0.0020 -0.1920 0.0856 + 3800TIP3 H133419 2.022 2.688 0.011 0.3393 -0.4349 0.3837 + 3800TIP3 H233420 1.936 2.689 0.136 -0.7139 0.1921 -0.3323 + 3801TIP3 OH233421 4.912 7.420 0.801 -0.6075 0.0609 0.4132 + 3801TIP3 H133422 4.965 7.498 0.785 0.8007 -0.9675 -0.1557 + 3801TIP3 H233423 4.941 7.390 0.887 -2.1986 0.9350 1.3036 + 3802TIP3 OH233424 4.221 6.744 9.934 -0.5761 0.0828 -0.4965 + 3802TIP3 H133425 4.225 6.687 9.857 -0.5250 0.3878 -0.7163 + 3802TIP3 H233426 4.160 6.813 9.910 -0.3597 0.3235 -0.3598 + 3803TIP3 OH233427 4.256 5.731 0.594 0.2059 -0.3113 0.1509 + 3803TIP3 H133428 4.322 5.662 0.584 1.4828 0.8231 0.3894 + 3803TIP3 H233429 4.202 5.703 0.667 -0.7393 -2.1307 -1.1614 + 3804TIP3 OH233430 5.463 3.079 8.593 -0.3196 0.5997 0.3812 + 3804TIP3 H133431 5.391 3.131 8.628 -0.8952 -0.1122 0.2892 + 3804TIP3 H233432 5.521 3.064 8.668 -0.8062 0.3051 0.7074 + 3805TIP3 OH233433 2.669 1.926 6.898 -0.3361 -0.3980 -0.0487 + 3805TIP3 H133434 2.763 1.907 6.905 -0.2973 -0.5633 -0.8325 + 3805TIP3 H233435 2.632 1.897 6.981 -0.0390 -2.4352 -0.5650 + 3806TIP3 OH233436 5.196 3.650 9.384 0.1466 -0.2062 -0.4575 + 3806TIP3 H133437 5.277 3.619 9.425 -0.2651 1.4624 1.8197 + 3806TIP3 H233438 5.162 3.573 9.338 2.2521 -1.3526 -0.2596 + 3807TIP3 OH233439 3.180 5.390 0.847 -0.1971 0.2464 0.2943 + 3807TIP3 H133440 3.182 5.313 0.905 0.7534 -0.6918 -0.9169 + 3807TIP3 H233441 3.123 5.452 0.892 0.4789 -0.4474 2.2112 + 3808TIP3 OH233442 6.222 5.374 9.007 0.1023 0.1152 -0.1486 + 3808TIP3 H133443 6.221 5.418 9.092 -1.3720 -0.7834 0.3167 + 3808TIP3 H233444 6.302 5.322 9.009 -0.1822 -0.3024 0.9037 + 3809TIP3 OH233445 6.253 3.978 1.137 -0.2152 0.1371 0.1583 + 3809TIP3 H133446 6.197 4.018 1.203 -1.0647 1.7543 -1.4538 + 3809TIP3 H233447 6.210 3.896 1.115 -1.8303 1.1845 -0.7946 + 3810TIP3 OH233448 2.796 2.270 9.802 -0.4282 0.3614 0.0383 + 3810TIP3 H133449 2.870 2.329 9.816 0.2813 -0.5773 0.4076 + 3810TIP3 H233450 2.830 2.204 9.740 0.6047 -2.5858 3.3728 + 3811TIP3 OH233451 2.794 1.542 0.440 0.0245 -0.4687 0.4275 + 3811TIP3 H133452 2.737 1.612 0.473 -0.5737 -0.9200 0.3788 + 3811TIP3 H233453 2.792 1.475 0.508 -0.7143 -1.1305 -0.2140 + 3812TIP3 OH233454 1.016 4.082 2.018 -0.2140 -0.0016 0.1371 + 3812TIP3 H133455 1.078 4.097 1.947 -1.0973 0.7419 -0.5096 + 3812TIP3 H233456 1.053 4.009 2.068 0.7347 -0.1329 -0.7272 + 3813TIP3 OH233457 4.303 6.304 2.356 -0.5860 0.1684 -0.1643 + 3813TIP3 H133458 4.218 6.308 2.312 -0.8075 -2.0349 -0.0277 + 3813TIP3 H233459 4.331 6.213 2.347 1.8603 0.8548 -0.3336 + 3814TIP3 OH233460 6.938 5.112 9.816 -0.1303 -0.3671 -0.3009 + 3814TIP3 H133461 6.938 5.167 9.737 1.4647 -0.8280 -0.6601 + 3814TIP3 H233462 6.848 5.082 9.825 -0.5223 0.4132 -1.4465 + 3815TIP3 OH233463 5.955 1.701 2.413 0.5916 0.2244 -0.5059 + 3815TIP3 H133464 6.020 1.631 2.417 -0.8555 -1.0865 1.3995 + 3815TIP3 H233465 6.004 1.780 2.435 1.6539 -0.6629 0.4221 + 3816TIP3 OH233466 7.293 7.187 6.974 -0.8104 0.2174 0.2086 + 3816TIP3 H133467 7.301 7.152 6.886 -0.5521 0.3168 0.1916 + 3816TIP3 H233468 7.207 7.158 7.004 -1.7974 1.8906 -0.8408 + 3817TIP3 OH233469 5.987 3.294 6.348 0.1331 -0.0377 -0.5349 + 3817TIP3 H133470 5.934 3.368 6.377 -0.4115 -0.7342 0.2834 + 3817TIP3 H233471 6.037 3.267 6.425 1.7941 0.6788 -1.3223 + 3818TIP3 OH233472 1.199 4.152 1.118 -0.0970 -0.2761 0.2282 + 3818TIP3 H133473 1.239 4.067 1.102 1.6609 0.5894 -0.2502 + 3818TIP3 H233474 1.125 4.134 1.175 -0.3617 -2.2271 -0.6653 + 3819TIP3 OH233475 1.127 0.023 8.021 0.8766 0.4217 -0.1441 + 3819TIP3 H133476 1.104 0.031 8.113 2.4476 -2.0531 0.5597 + 3819TIP3 H233477 1.060 0.073 7.975 -0.4235 1.0522 2.2755 + 3820TIP3 OH233478 6.471 7.230 8.069 0.3383 0.0327 -0.2906 + 3820TIP3 H133479 6.557 7.244 8.108 -0.1598 -0.6747 1.1143 + 3820TIP3 H233480 6.413 7.293 8.113 0.2643 1.0750 -1.8021 + 3821TIP3 OH233481 6.526 0.562 0.113 -0.0314 0.2823 -0.1378 + 3821TIP3 H133482 6.468 0.607 0.051 -0.3532 -0.3791 -0.3285 + 3821TIP3 H233483 6.600 0.534 0.060 -0.0429 0.1967 -0.1077 + 3822TIP3 OH233484 6.925 0.151 8.282 0.9368 0.6264 0.6115 + 3822TIP3 H133485 6.879 0.185 8.205 -0.3667 1.8381 1.8765 + 3822TIP3 H233486 6.891 0.062 8.293 0.0143 0.9740 0.6451 + 3823TIP3 OH233487 1.369 5.396 9.032 0.1334 -0.6479 -0.5881 + 3823TIP3 H133488 1.277 5.422 9.035 0.5332 0.7780 0.2944 + 3823TIP3 H233489 1.366 5.303 9.007 -1.5780 -0.8621 0.2170 + 3824TIP3 OH233490 3.714 3.151 0.713 -0.3572 0.3904 -0.3930 + 3824TIP3 H133491 3.677 3.145 0.625 0.2083 0.0208 -0.6131 + 3824TIP3 H233492 3.747 3.063 0.731 -0.9617 0.3229 0.4143 + 3825TIP3 OH233493 4.046 3.121 8.073 0.3582 0.7996 -0.5366 + 3825TIP3 H133494 4.012 3.172 8.000 0.8711 0.1046 -1.2822 + 3825TIP3 H233495 4.134 3.095 8.046 0.8810 1.2143 0.6768 + 3826TIP3 OH233496 5.378 5.378 0.684 -0.8922 -0.2192 0.0340 + 3826TIP3 H133497 5.394 5.418 0.598 1.9230 -0.0141 0.5514 + 3826TIP3 H233498 5.366 5.452 0.743 -0.1225 -0.2668 0.2555 + 3827TIP3 OH233499 6.581 3.018 8.005 -0.0457 0.3668 -0.5461 + 3827TIP3 H133500 6.641 3.088 7.981 1.2044 -0.6531 -0.5623 + 3827TIP3 H233501 6.625 2.938 7.975 -0.8983 -0.5045 0.4468 + 3828TIP3 OH233502 5.131 7.566 7.967 0.0894 0.5964 0.2104 + 3828TIP3 H133503 5.220 7.546 7.937 -0.1523 -0.0724 -0.0716 + 3828TIP3 H233504 5.114 7.654 7.934 0.6753 0.7590 0.3291 + 3829TIP3 OH233505 2.464 2.685 8.352 0.5782 -0.3482 0.3710 + 3829TIP3 H133506 2.391 2.623 8.354 -1.8785 2.3490 1.0378 + 3829TIP3 H233507 2.434 2.756 8.297 2.8118 0.8304 0.5530 + 3830TIP3 OH233508 0.775 2.954 8.692 -0.2465 -0.3372 0.1781 + 3830TIP3 H133509 0.826 2.968 8.612 -0.8307 -0.7243 -0.2716 + 3830TIP3 H233510 0.761 2.859 8.694 0.1034 -0.3817 0.9576 + 3831TIP3 OH233511 2.302 4.719 0.095 0.2430 -0.2416 -0.6353 + 3831TIP3 H133512 2.253 4.692 0.017 2.9116 -0.2514 -2.4271 + 3831TIP3 H233513 2.305 4.640 0.149 0.1786 -0.8882 -1.5417 + 3832TIP3 OH233514 4.447 2.921 7.150 0.7701 -0.0404 -0.2675 + 3832TIP3 H133515 4.390 2.846 7.169 2.8777 -1.6406 0.0582 + 3832TIP3 H233516 4.484 2.901 7.064 1.0793 0.8188 -0.3403 + 3833TIP3 OH233517 4.531 5.433 8.635 0.0849 -0.2709 -0.3636 + 3833TIP3 H133518 4.501 5.424 8.545 2.6048 -1.7774 -1.1619 + 3833TIP3 H233519 4.455 5.467 8.683 -1.0225 1.5616 -3.1958 + 3834TIP3 OH233520 2.766 6.873 7.009 -0.7298 0.2108 0.8151 + 3834TIP3 H133521 2.747 6.853 7.101 0.4278 0.5594 1.1515 + 3834TIP3 H233522 2.790 6.966 7.009 0.3846 -0.0501 0.3721 + 3835TIP3 OH233523 3.611 2.060 3.104 -0.3472 0.3606 -0.1255 + 3835TIP3 H133524 3.702 2.034 3.094 0.0362 1.2591 0.8111 + 3835TIP3 H233525 3.567 2.024 3.028 0.4678 -1.4702 0.2193 + 3836TIP3 OH233526 3.655 2.405 1.829 -0.0917 0.2199 -0.0017 + 3836TIP3 H133527 3.693 2.493 1.826 0.6736 -0.0518 1.1121 + 3836TIP3 H233528 3.568 2.415 1.791 -0.3060 1.6214 0.7850 + 3837TIP3 OH233529 0.213 1.772 0.857 0.4463 -0.7388 -0.2089 + 3837TIP3 H133530 0.121 1.779 0.885 0.3717 -0.9528 -0.3988 + 3837TIP3 H233531 0.260 1.832 0.915 0.5889 -2.6272 1.7462 + 3838TIP3 OH233532 4.731 6.724 2.167 0.0485 0.0255 0.2118 + 3838TIP3 H133533 4.747 6.677 2.249 0.3611 -0.3139 -0.0404 + 3838TIP3 H233534 4.750 6.816 2.188 -1.6128 0.2295 0.9974 + 3839TIP3 OH233535 4.475 6.827 2.777 -0.4689 0.3937 0.4058 + 3839TIP3 H133536 4.535 6.764 2.818 1.2156 0.7997 -1.3037 + 3839TIP3 H233537 4.522 6.910 2.778 -2.0705 1.3514 1.2922 + 3840TIP3 OH233538 7.203 0.377 0.738 -0.1797 0.3745 -0.1015 + 3840TIP3 H133539 7.165 0.302 0.783 1.3650 -0.7491 -0.5687 + 3840TIP3 H233540 7.186 0.451 0.796 -0.5101 -0.5875 1.0644 + 3841TIP3 OH233541 1.134 1.227 1.080 0.8537 -0.5876 -0.2676 + 3841TIP3 H133542 1.049 1.188 1.059 0.5433 0.1203 -0.3682 + 3841TIP3 H233543 1.159 1.274 1.000 0.8962 -0.0333 0.0666 + 3842TIP3 OH233544 4.051 6.917 9.286 0.0522 -0.5168 -0.1447 + 3842TIP3 H133545 4.048 6.931 9.191 -0.8498 2.6870 0.2438 + 3842TIP3 H233546 3.991 6.844 9.302 -1.4471 0.2682 -1.8686 + 3843TIP3 OH233547 1.289 3.257 2.630 -0.1685 0.1540 0.0860 + 3843TIP3 H133548 1.350 3.233 2.699 0.8477 0.6225 -0.6284 + 3843TIP3 H233549 1.233 3.180 2.619 2.0318 -1.3660 -1.1163 + 3844TIP3 OH233550 6.865 2.915 0.963 -0.1469 0.0544 -0.2151 + 3844TIP3 H133551 6.923 2.839 0.962 0.4643 0.5063 -1.2792 + 3844TIP3 H233552 6.784 2.884 1.002 0.5624 -0.7899 0.6063 + 3845TIP3 OH233553 6.416 6.315 7.507 0.9859 -0.6385 -0.2365 + 3845TIP3 H133554 6.394 6.230 7.546 -0.8384 0.3553 1.0044 + 3845TIP3 H233555 6.509 6.328 7.528 0.7661 -1.4150 1.3326 + 3846TIP3 OH233556 1.915 2.144 7.573 0.1191 0.6615 -0.0312 + 3846TIP3 H133557 2.009 2.160 7.570 0.0810 0.7468 -0.9994 + 3846TIP3 H233558 1.899 2.112 7.662 1.0926 0.4234 0.0654 + 3847TIP3 OH233559 1.471 6.544 8.985 -0.2405 0.2717 -0.3003 + 3847TIP3 H133560 1.523 6.520 8.908 0.3577 1.1796 -0.1984 + 3847TIP3 H233561 1.523 6.612 9.028 -0.8554 0.1903 0.5836 + 3848TIP3 OH233562 1.829 3.917 7.870 0.5275 0.4737 -0.0118 + 3848TIP3 H133563 1.779 3.932 7.951 -2.0610 -2.1325 -0.9597 + 3848TIP3 H233564 1.887 3.844 7.890 -1.3713 -1.3806 -0.8307 + 3849TIP3 OH233565 1.589 4.107 9.399 -0.3215 0.3918 0.3551 + 3849TIP3 H133566 1.678 4.083 9.374 0.0828 1.9833 0.1392 + 3849TIP3 H233567 1.544 4.121 9.316 -0.2633 1.2840 0.4643 + 3850TIP3 OH233568 4.552 6.372 7.280 0.5096 0.1498 -0.7446 + 3850TIP3 H133569 4.587 6.283 7.271 -0.2798 -0.4349 1.4989 + 3850TIP3 H233570 4.628 6.425 7.303 0.6359 -0.3548 0.0381 + 3851TIP3 OH233571 3.796 0.842 0.528 0.1720 -0.4904 0.4876 + 3851TIP3 H133572 3.703 0.827 0.544 -0.0403 -0.4817 -0.7064 + 3851TIP3 H233573 3.814 0.928 0.565 -0.2052 -0.6318 1.0176 + 3852TIP3 OH233574 6.422 0.294 7.266 -0.1513 -0.0803 0.2881 + 3852TIP3 H133575 6.360 0.242 7.213 -0.8772 1.5715 -0.5613 + 3852TIP3 H233576 6.385 0.292 7.354 -1.1767 0.4570 -0.1070 + 3853TIP3 OH233577 7.562 6.438 9.621 0.5903 0.4361 0.3406 + 3853TIP3 H133578 7.490 6.382 9.590 -0.2436 1.8832 -0.4015 + 3853TIP3 H233579 7.520 6.501 9.680 0.7348 2.9206 -2.0270 + 3854TIP3 OH233580 2.240 4.472 2.511 1.0464 0.0206 0.1299 + 3854TIP3 H133581 2.222 4.456 2.604 2.3092 -2.3197 0.0518 + 3854TIP3 H233582 2.253 4.566 2.505 0.8663 0.2488 2.3159 + 3855TIP3 OH233583 7.525 3.856 3.135 0.1828 0.3391 0.0353 + 3855TIP3 H133584 7.496 3.777 3.089 -0.4176 -0.2485 1.3391 + 3855TIP3 H233585 7.618 3.843 3.150 -0.1363 -0.7546 1.3256 + 3856TIP3 OH233586 5.084 1.071 7.177 0.3642 0.3213 0.0030 + 3856TIP3 H133587 5.065 1.009 7.107 2.5840 -1.7969 1.1256 + 3856TIP3 H233588 5.006 1.069 7.233 0.3492 -1.4468 -0.0371 + 3857TIP3 OH233589 2.042 4.106 8.045 0.3180 -0.3575 0.1145 + 3857TIP3 H133590 2.037 4.075 8.135 0.9235 -0.1244 0.2294 + 3857TIP3 H233591 1.982 4.181 8.042 1.6809 0.8000 0.8110 + 3858TIP3 OH233592 4.335 5.792 0.955 -0.3279 0.2151 0.3342 + 3858TIP3 H133593 4.351 5.705 0.991 0.1126 -0.0760 -0.5279 + 3858TIP3 H233594 4.254 5.821 0.996 -0.7807 -0.8404 0.2214 + 3859TIP3 OH233595 3.714 6.590 9.123 0.0337 0.5078 -0.2317 + 3859TIP3 H133596 3.671 6.552 9.201 0.0325 1.3841 0.2062 + 3859TIP3 H233597 3.699 6.525 9.054 0.4623 -0.5228 0.6108 + 3860TIP3 OH233598 5.101 4.604 2.738 -0.5464 0.0674 0.4569 + 3860TIP3 H133599 5.021 4.644 2.705 -0.3844 -0.5031 -0.6924 + 3860TIP3 H233600 5.080 4.511 2.745 -0.1587 -0.0046 0.7048 + 3861TIP3 OH233601 0.942 5.910 1.329 0.2659 0.1792 -0.0217 + 3861TIP3 H133602 0.971 5.834 1.379 -0.4564 0.6842 1.2079 + 3861TIP3 H233603 0.936 5.879 1.239 0.3015 -1.1250 0.4137 + 3862TIP3 OH233604 7.029 7.026 9.872 0.0007 0.1063 0.5745 + 3862TIP3 H133605 6.982 6.981 9.942 -0.0285 0.2803 0.6673 + 3862TIP3 H233606 6.973 7.016 9.795 0.2480 -0.4744 0.4695 + 3863TIP3 OH233607 3.252 6.536 1.835 0.0160 0.3622 0.1536 + 3863TIP3 H133608 3.222 6.461 1.783 0.8979 1.7404 -2.5062 + 3863TIP3 H233609 3.172 6.586 1.852 -0.9006 -1.9074 3.5106 + 3864TIP3 OH233610 4.188 1.211 0.220 0.3128 -0.5481 0.5398 + 3864TIP3 H133611 4.152 1.138 0.170 -0.7608 0.8620 -0.8752 + 3864TIP3 H233612 4.281 1.192 0.228 -0.1903 -2.8708 1.7175 + 3865TIP3 OH233613 3.452 5.379 7.410 -0.1639 -0.3929 -0.2381 + 3865TIP3 H133614 3.496 5.295 7.404 -2.2121 -1.4669 -2.0477 + 3865TIP3 H233615 3.457 5.415 7.321 -0.5640 0.7154 0.1685 + 3866TIP3 OH233616 5.934 5.009 8.012 -0.0588 0.5538 0.0538 + 3866TIP3 H133617 5.848 5.050 8.004 -0.4562 -0.2560 -0.0421 + 3866TIP3 H233618 5.956 5.016 8.105 -0.8230 -0.3547 0.3167 + 3867TIP3 OH233619 5.311 4.554 1.454 -0.4348 -0.0935 -0.3714 + 3867TIP3 H133620 5.384 4.516 1.405 0.9075 2.5427 -0.5957 + 3867TIP3 H233621 5.306 4.644 1.424 -2.0769 0.5594 1.6033 + 3868TIP3 OH233622 0.564 5.875 9.923 0.2857 -0.8506 0.4160 + 3868TIP3 H133623 0.620 5.872 9.846 -0.1640 -1.9293 0.1134 + 3868TIP3 H233624 0.478 5.846 9.892 -1.0507 2.6838 0.4156 + 3869TIP3 OH233625 6.503 5.651 0.580 -0.4703 -0.0331 0.1995 + 3869TIP3 H133626 6.558 5.582 0.619 -2.6136 -2.9523 -1.5490 + 3869TIP3 H233627 6.424 5.651 0.634 -0.9524 0.2781 -0.5029 + 3870TIP3 OH233628 3.076 0.440 2.664 0.1011 0.4643 -0.0677 + 3870TIP3 H133629 3.167 0.424 2.637 0.0136 -0.4990 0.1881 + 3870TIP3 H233630 3.055 0.369 2.724 -0.7340 0.8418 0.1063 + 3871TIP3 OH233631 4.355 3.194 9.679 0.2329 0.4276 0.4650 + 3871TIP3 H133632 4.271 3.211 9.636 -0.0830 0.1452 0.9662 + 3871TIP3 H233633 4.421 3.212 9.611 -0.3413 -3.1156 -1.2387 + 3872TIP3 OH233634 1.966 1.146 7.533 -0.2791 0.1619 -0.2638 + 3872TIP3 H133635 1.907 1.071 7.536 -1.2992 0.9777 0.9206 + 3872TIP3 H233636 2.011 1.144 7.618 -1.9409 2.1180 0.7384 + 3873TIP3 OH233637 7.312 5.413 0.167 0.5081 0.9916 0.7488 + 3873TIP3 H133638 7.321 5.422 0.072 -1.1713 1.3556 0.6018 + 3873TIP3 H233639 7.282 5.323 0.180 -1.6323 1.6631 0.7198 + 3874TIP3 OH233640 1.358 5.190 0.991 -0.4153 -0.4719 0.2314 + 3874TIP3 H133641 1.442 5.148 0.968 0.9640 1.1769 1.9767 + 3874TIP3 H233642 1.292 5.125 0.966 1.4023 -2.1732 -0.4658 + 3875TIP3 OH233643 7.277 2.586 7.295 0.6264 -0.7691 0.6811 + 3875TIP3 H133644 7.289 2.603 7.201 -0.5234 1.3509 0.8532 + 3875TIP3 H233645 7.191 2.546 7.302 -0.1350 0.8305 0.9416 + 3876TIP3 OH233646 6.313 1.760 7.765 -0.0009 -0.2620 0.2740 + 3876TIP3 H133647 6.252 1.827 7.797 0.3332 0.6548 -0.9221 + 3876TIP3 H233648 6.273 1.728 7.684 -0.6319 -2.2433 1.3026 + 3877TIP3 OH233649 3.633 1.558 9.268 0.7489 -0.1182 0.2461 + 3877TIP3 H133650 3.669 1.636 9.226 -0.1028 0.4392 0.5221 + 3877TIP3 H233651 3.648 1.488 9.205 0.3987 0.5065 -0.5599 + 3878TIP3 OH233652 2.854 2.710 0.542 -0.5488 0.0424 -0.2425 + 3878TIP3 H133653 2.820 2.757 0.466 0.5998 1.6544 0.1869 + 3878TIP3 H233654 2.943 2.686 0.518 -0.9251 -1.4915 -0.2334 + 3879TIP3 OH233655 2.600 3.208 2.318 0.0445 0.2516 -0.3999 + 3879TIP3 H133656 2.584 3.141 2.252 1.1728 0.7787 -1.2379 + 3879TIP3 H233657 2.519 3.259 2.320 0.4083 1.0144 -2.3437 + 3880TIP3 OH233658 3.292 5.957 6.745 0.5509 -0.3092 -0.5125 + 3880TIP3 H133659 3.251 6.043 6.752 1.8491 0.4341 -1.6622 + 3880TIP3 H233660 3.227 5.897 6.782 0.5251 1.3867 2.5021 + 3881TIP3 OH233661 4.388 6.856 2.533 0.3176 -0.2164 -0.6252 + 3881TIP3 H133662 4.422 6.871 2.621 0.3869 -1.6976 -0.3804 + 3881TIP3 H233663 4.306 6.809 2.547 -2.0440 3.3440 -1.1983 + 3882TIP3 OH233664 4.625 4.214 0.279 0.2033 0.2951 0.1901 + 3882TIP3 H133665 4.625 4.288 0.340 -2.0274 0.2166 0.3414 + 3882TIP3 H233666 4.597 4.251 0.196 -1.2460 -0.3941 0.3410 + 3883TIP3 OH233667 0.098 5.147 7.745 0.1545 -0.0185 0.0658 + 3883TIP3 H133668 0.117 5.054 7.738 -2.5660 -0.5548 -2.3119 + 3883TIP3 H233669 0.083 5.175 7.654 -0.6044 2.3448 0.8446 + 3884TIP3 OH233670 1.703 6.165 2.228 -0.2812 -0.1793 -0.3898 + 3884TIP3 H133671 1.759 6.224 2.177 0.1577 -0.3498 -0.1141 + 3884TIP3 H233672 1.760 6.092 2.251 -0.0997 0.4731 1.3914 + 3885TIP3 OH233673 2.154 6.821 0.821 -0.3557 0.5891 0.2864 + 3885TIP3 H133674 2.125 6.752 0.881 -0.6462 1.4048 1.1261 + 3885TIP3 H233675 2.087 6.889 0.828 -1.3393 -0.0174 -2.3523 + 3886TIP3 OH233676 6.172 0.694 8.189 -0.4788 -0.1983 -0.6376 + 3886TIP3 H133677 6.263 0.722 8.191 -0.5814 0.2315 -1.4659 + 3886TIP3 H233678 6.142 0.703 8.280 -0.0318 0.7911 -0.5791 + 3887TIP3 OH233679 4.952 1.326 3.320 -0.0780 -0.0080 0.3633 + 3887TIP3 H133680 4.871 1.372 3.342 1.2755 1.8175 1.7101 + 3887TIP3 H233681 4.973 1.276 3.399 0.1896 -0.4049 0.0457 + 3888TIP3 OH233682 0.203 4.857 8.600 -0.1121 -0.5715 -0.0493 + 3888TIP3 H133683 0.146 4.837 8.526 -0.8607 0.1902 0.3167 + 3888TIP3 H233684 0.163 4.811 8.674 -0.3204 0.0611 0.2325 + 3889TIP3 OH233685 0.267 5.123 0.460 -0.2922 -0.3976 0.0788 + 3889TIP3 H133686 0.244 5.030 0.459 0.6712 -0.6539 -0.8852 + 3889TIP3 H233687 0.354 5.126 0.421 0.1557 0.8060 1.1014 + 3890TIP3 OH233688 1.099 2.685 1.032 0.3681 0.1255 0.2948 + 3890TIP3 H133689 1.014 2.660 0.996 0.5520 0.2307 -0.2241 + 3890TIP3 H233690 1.078 2.730 1.114 -0.0188 -0.7157 0.6659 + 3891TIP3 OH233691 4.130 3.707 0.159 0.2624 -0.1986 -0.2267 + 3891TIP3 H133692 4.152 3.730 0.068 0.2774 -0.2776 -0.2434 + 3891TIP3 H233693 4.054 3.649 0.151 -0.4372 0.7004 -0.1245 + 3892TIP3 OH233694 0.779 7.268 2.537 0.1494 0.4216 0.5875 + 3892TIP3 H133695 0.865 7.236 2.511 -0.0721 -0.3838 0.8104 + 3892TIP3 H233696 0.774 7.250 2.631 0.2833 1.7590 0.8709 + 3893TIP3 OH233697 7.148 7.485 8.122 -0.1514 -0.4281 -0.3618 + 3893TIP3 H133698 7.100 7.442 8.051 -0.5293 1.4653 -1.3247 + 3893TIP3 H233699 7.086 7.488 8.195 -1.9796 2.6957 -1.8310 + 3894TIP3 OH233700 4.075 1.351 8.191 -0.2371 0.6243 0.2746 + 3894TIP3 H133701 4.017 1.421 8.163 -0.4676 -0.3607 -1.9243 + 3894TIP3 H233702 4.121 1.387 8.268 -1.8950 2.3287 0.5366 + 3895TIP3 OH233703 7.275 3.285 2.454 0.3830 0.3107 0.0204 + 3895TIP3 H133704 7.349 3.343 2.469 -0.2910 1.0531 0.5700 + 3895TIP3 H233705 7.247 3.257 2.541 -0.7403 1.0366 -0.0762 + 3896TIP3 OH233706 5.714 5.791 8.106 -0.4021 -0.4189 -0.0157 + 3896TIP3 H133707 5.716 5.766 8.014 1.6781 0.5352 -0.2776 + 3896TIP3 H233708 5.677 5.879 8.107 0.7722 0.0881 -0.1030 + 3897TIP3 OH233709 5.099 6.957 1.703 0.9212 -0.3685 0.9392 + 3897TIP3 H133710 5.037 6.894 1.666 1.0132 -0.0777 0.2740 + 3897TIP3 H233711 5.054 7.041 1.697 2.0178 0.1304 -1.1595 + 3898TIP3 OH233712 6.563 7.335 0.633 -0.0920 0.4370 0.3543 + 3898TIP3 H133713 6.477 7.300 0.609 0.5286 -1.0579 0.1807 + 3898TIP3 H233714 6.557 7.429 0.616 -1.5823 0.3020 0.0435 + 3899TIP3 OH233715 4.577 7.093 7.949 -0.7665 -0.5689 0.4168 + 3899TIP3 H133716 4.533 7.014 7.916 -1.0069 -0.8728 1.4272 + 3899TIP3 H233717 4.670 7.070 7.951 -0.5500 0.0059 -1.5381 + 3900TIP3 OH233718 2.814 2.705 7.976 -0.1234 0.3840 0.8137 + 3900TIP3 H133719 2.771 2.663 8.050 2.6926 0.8921 2.9379 + 3900TIP3 H233720 2.837 2.792 8.009 3.3361 -0.2008 0.3397 + 3901TIP3 OH233721 5.543 4.387 9.851 0.2585 -0.3905 0.3627 + 3901TIP3 H133722 5.597 4.356 9.924 1.2877 -1.6699 -0.8723 + 3901TIP3 H233723 5.489 4.311 9.828 0.3471 -0.1925 -0.5369 + 3902TIP3 OH233724 0.515 3.725 8.688 0.2007 0.1913 -0.0751 + 3902TIP3 H133725 0.485 3.779 8.615 -0.0447 1.4915 0.9519 + 3902TIP3 H233726 0.578 3.665 8.649 -1.2200 -0.3422 -1.6744 + 3903TIP3 OH233727 4.710 1.396 1.594 -0.0912 -0.5225 -0.3922 + 3903TIP3 H133728 4.676 1.353 1.515 -0.8940 0.1204 -0.4236 + 3903TIP3 H233729 4.798 1.424 1.571 0.0187 -1.1448 -0.7451 + 3904TIP3 OH233730 5.792 1.608 8.034 0.5866 0.1924 -0.8438 + 3904TIP3 H133731 5.710 1.568 8.062 0.0732 1.4914 -0.4298 + 3904TIP3 H233732 5.855 1.535 8.032 -0.5571 -0.8170 -1.1650 + 3905TIP3 OH233733 0.459 2.107 6.926 -0.7666 0.8865 -0.3362 + 3905TIP3 H133734 0.494 2.116 7.015 -0.3437 1.6786 -0.5719 + 3905TIP3 H233735 0.535 2.117 6.870 -0.1751 -3.8910 -0.7599 + 3906TIP3 OH233736 2.816 2.164 1.217 -0.7640 -0.5711 0.1439 + 3906TIP3 H133737 2.723 2.151 1.200 -0.9950 1.6284 -0.5723 + 3906TIP3 H233738 2.836 2.249 1.179 1.6067 -1.0686 0.0937 + 3907TIP3 OH233739 0.275 4.181 8.938 0.5973 -0.4937 0.3668 + 3907TIP3 H133740 0.271 4.117 8.867 -0.3509 0.7790 -0.7809 + 3907TIP3 H233741 0.243 4.133 9.014 1.4983 -1.8557 -0.0574 + 3908TIP3 OH233742 6.481 5.814 9.169 -0.1608 -0.1438 -0.1375 + 3908TIP3 H133743 6.543 5.828 9.241 4.3121 -0.6076 -3.4514 + 3908TIP3 H233744 6.500 5.725 9.139 -2.5385 -0.3162 -1.3429 + 3909TIP3 OH233745 6.893 3.456 2.643 0.4210 -0.2096 0.1213 + 3909TIP3 H133746 6.854 3.369 2.648 1.7920 -0.7728 1.7856 + 3909TIP3 H233747 6.930 3.460 2.555 -1.7720 -0.3030 -0.8849 + 3910TIP3 OH233748 1.378 2.917 7.448 -0.1760 -0.0103 0.6337 + 3910TIP3 H133749 1.451 2.898 7.507 -1.0059 -1.6182 1.2091 + 3910TIP3 H233750 1.309 2.857 7.475 -1.3736 0.7816 -0.5400 + 3911TIP3 OH233751 2.574 2.231 0.886 -0.4687 0.6237 -0.1793 + 3911TIP3 H133752 2.493 2.238 0.835 -1.2528 -0.3470 0.8670 + 3911TIP3 H233753 2.544 2.203 0.973 0.8411 1.9160 0.7302 + 3912TIP3 OH233754 0.046 2.418 8.423 -0.1725 -0.1071 0.1982 + 3912TIP3 H133755 0.072 2.506 8.449 -1.3117 0.1237 0.5963 + 3912TIP3 H233756 0.032 2.424 8.329 2.0865 -0.4804 -0.2369 + 3913TIP3 OH233757 4.582 4.583 1.992 -0.2584 0.0501 -0.2454 + 3913TIP3 H133758 4.496 4.548 1.969 0.5292 -1.3595 -1.2200 + 3913TIP3 H233759 4.563 4.659 2.047 -2.1220 -2.3575 2.7497 + 3914TIP3 OH233760 2.235 7.071 8.845 0.7114 -0.7431 0.4590 + 3914TIP3 H133761 2.235 7.097 8.753 -1.0220 -0.1797 0.5878 + 3914TIP3 H233762 2.197 6.983 8.846 -0.9803 -0.0418 0.7749 + 3915TIP3 OH233763 6.854 6.610 0.224 0.7198 0.1733 -0.1598 + 3915TIP3 H133764 6.910 6.533 0.219 0.8681 0.3571 -1.6968 + 3915TIP3 H233765 6.789 6.588 0.292 1.7576 -0.6078 0.6150 + 3916TIP3 OH233766 3.812 1.836 9.372 0.3939 -0.0326 0.3497 + 3916TIP3 H133767 3.889 1.783 9.351 -0.6713 -0.7481 -2.1973 + 3916TIP3 H233768 3.777 1.862 9.286 -2.8048 -0.6606 1.3211 + 3917TIP3 OH233769 4.378 3.494 7.176 -0.7420 0.4746 -0.1255 + 3917TIP3 H133770 4.462 3.460 7.206 -0.9312 1.4865 1.7229 + 3917TIP3 H233771 4.401 3.563 7.114 -0.1549 1.2164 0.8888 + 3918TIP3 OH233772 5.628 2.307 1.636 -0.3684 -0.2404 0.0971 + 3918TIP3 H133773 5.554 2.251 1.660 -1.4778 1.2537 0.2869 + 3918TIP3 H233774 5.686 2.303 1.712 -0.9728 -0.2735 0.5698 + 3919TIP3 OH233775 4.989 4.989 2.326 -0.0254 0.2621 -0.7248 + 3919TIP3 H133776 5.078 4.955 2.339 -0.7639 -2.0019 -1.1794 + 3919TIP3 H233777 4.932 4.915 2.346 -1.7109 0.6751 -3.5552 + 3920TIP3 OH233778 1.152 0.223 8.794 0.2064 -0.0218 0.7440 + 3920TIP3 H133779 1.151 0.148 8.853 -0.8710 -0.6296 -0.0073 + 3920TIP3 H233780 1.062 0.256 8.796 0.0357 -0.3103 -0.8448 + 3921TIP3 OH233781 7.307 4.508 1.842 0.5214 0.3167 -0.3004 + 3921TIP3 H133782 7.251 4.586 1.846 0.7405 0.4710 -0.1821 + 3921TIP3 H233783 7.336 4.505 1.751 0.4028 0.2952 -0.3379 + 3922TIP3 OH233784 4.095 5.898 9.798 -0.2904 -0.2169 0.1256 + 3922TIP3 H133785 4.082 5.963 9.729 -1.2247 0.3468 0.7931 + 3922TIP3 H233786 4.010 5.854 9.805 0.5896 -2.1879 -0.9478 + 3923TIP3 OH233787 3.991 7.361 0.046 -0.4984 -0.2179 0.1413 + 3923TIP3 H133788 3.991 7.266 0.039 -2.9949 -0.2608 -0.0559 + 3923TIP3 H233789 3.950 7.379 0.131 -0.4475 0.6838 -0.0141 + 3924TIP3 OH233790 6.868 3.229 1.743 0.2997 -0.3016 0.1820 + 3924TIP3 H133791 6.959 3.202 1.758 0.6141 0.7904 0.3466 + 3924TIP3 H233792 6.853 3.300 1.806 1.2305 3.5140 -3.3974 + 3925TIP3 OH233793 3.702 2.660 1.522 0.3799 0.8348 -0.1644 + 3925TIP3 H133794 3.759 2.583 1.519 0.5261 0.9341 0.0772 + 3925TIP3 H233795 3.692 2.680 1.615 1.4849 1.9421 -0.2459 + 3926TIP3 OH233796 5.921 1.084 2.853 -0.1900 -0.1598 0.0102 + 3926TIP3 H133797 5.846 1.127 2.894 0.3997 -0.9555 2.0740 + 3926TIP3 H233798 5.997 1.127 2.892 0.4245 -0.2899 -1.0202 + 3927TIP3 OH233799 0.983 4.318 2.853 -0.3545 0.5743 -0.2962 + 3927TIP3 H133800 0.926 4.392 2.833 -0.6033 -0.0008 -1.8214 + 3927TIP3 H233801 0.984 4.313 2.948 -3.8730 -0.1647 -0.1733 + 3928TIP3 OH233802 0.333 3.135 7.965 -0.2350 -0.3696 0.4834 + 3928TIP3 H133803 0.305 3.063 8.021 -0.5645 0.3763 1.3023 + 3928TIP3 H233804 0.362 3.203 8.026 -1.0824 0.6559 -0.2203 + 3929TIP3 OH233805 3.131 4.117 8.019 -0.0307 -0.6582 -1.0154 + 3929TIP3 H133806 3.066 4.136 7.952 -0.5693 -2.4503 -1.0296 + 3929TIP3 H233807 3.079 4.097 8.097 0.5097 -1.5033 -0.8660 + 3930TIP3 OH233808 7.099 6.354 8.184 0.0157 -0.6317 -0.0748 + 3930TIP3 H133809 7.053 6.382 8.263 1.4986 -2.3215 1.4553 + 3930TIP3 H233810 7.122 6.436 8.140 1.4363 0.5307 2.6068 + 3931TIP3 OH233811 1.556 2.576 9.281 -0.5747 0.2279 -0.0590 + 3931TIP3 H133812 1.634 2.523 9.262 1.2146 3.0558 -1.3436 + 3931TIP3 H233813 1.490 2.543 9.220 0.0461 -1.2426 0.0021 + 3932TIP3 OH233814 0.797 1.937 2.560 -0.1032 -0.5209 0.4024 + 3932TIP3 H133815 0.753 1.853 2.552 2.5398 -2.1853 1.9944 + 3932TIP3 H233816 0.819 1.961 2.470 -2.7444 -0.3753 -0.2842 + 3933TIP3 OH233817 1.746 7.050 8.439 0.6297 -0.5997 0.9115 + 3933TIP3 H133818 1.702 7.088 8.515 -0.6310 1.4247 -0.7163 + 3933TIP3 H233819 1.699 7.085 8.364 3.4768 -0.3117 -0.9096 + 3934TIP3 OH233820 6.064 2.226 8.456 -0.4642 0.6151 -0.2787 + 3934TIP3 H133821 6.000 2.288 8.421 -1.8473 -0.9213 -0.5552 + 3934TIP3 H233822 6.071 2.158 8.390 -0.5237 -0.5693 0.8956 + 3935TIP3 OH233823 6.101 1.588 7.587 -0.2562 0.1120 0.0855 + 3935TIP3 H133824 6.022 1.593 7.641 -1.2967 0.3066 -1.3950 + 3935TIP3 H233825 6.071 1.551 7.504 1.4232 -0.7957 -0.1557 + 3936TIP3 OH233826 7.473 7.225 6.654 -0.4366 -1.0334 -0.1492 + 3936TIP3 H133827 7.535 7.161 6.689 -0.8023 -1.9968 -1.2371 + 3936TIP3 H233828 7.391 7.177 6.644 -0.6435 -0.4717 -1.2448 + 3937TIP3 OH233829 3.963 4.187 8.013 0.1659 0.6215 -0.2069 + 3937TIP3 H133830 4.022 4.235 8.072 2.3184 -0.6374 -1.2252 + 3937TIP3 H233831 3.903 4.142 8.072 0.3807 1.6988 0.8869 + 3938TIP3 OH233832 5.200 7.222 1.445 0.0104 0.5409 0.4645 + 3938TIP3 H133833 5.144 7.144 1.440 1.0081 -0.1325 -0.8628 + 3938TIP3 H233834 5.157 7.285 1.387 -2.1192 1.9539 3.3338 + 3939TIP3 OH233835 2.025 6.359 0.257 -0.1841 -0.1134 -0.0495 + 3939TIP3 H133836 1.977 6.285 0.294 -0.4287 0.4268 0.7171 + 3939TIP3 H233837 2.031 6.423 0.328 0.4273 0.4206 -0.5644 + 3940TIP3 OH233838 4.799 4.842 2.394 -0.2076 0.1380 -0.1084 + 3940TIP3 H133839 4.794 4.896 2.474 0.7217 -0.0068 0.0598 + 3940TIP3 H233840 4.707 4.822 2.373 -0.4836 0.4644 0.7260 + 3941TIP3 OH233841 5.521 4.910 7.081 0.3052 0.1907 0.0163 + 3941TIP3 H133842 5.495 4.825 7.117 -0.0670 -0.0693 -0.8357 + 3941TIP3 H233843 5.444 4.939 7.031 0.6837 0.6980 -0.2741 + 3942TIP3 OH233844 0.743 5.690 8.048 -0.3551 -0.0079 0.6472 + 3942TIP3 H133845 0.835 5.699 8.022 -0.5829 0.3765 -0.0581 + 3942TIP3 H233846 0.742 5.713 8.141 0.2256 0.2501 0.5946 + 3943TIP3 OH233847 6.199 1.838 0.438 -0.6521 -0.2576 0.8302 + 3943TIP3 H133848 6.203 1.918 0.386 0.1888 -1.0198 -0.3155 + 3943TIP3 H233849 6.243 1.860 0.520 2.5531 -0.3982 -0.7011 + 3944TIP3 OH233850 3.716 0.854 9.846 -0.3119 -0.6013 0.0591 + 3944TIP3 H133851 3.796 0.842 9.897 -0.6993 0.2103 0.8999 + 3944TIP3 H233852 3.661 0.779 9.870 -0.9097 0.3041 1.7085 + 3945TIP3 OH233853 4.633 5.320 7.179 0.0675 -0.1391 0.1117 + 3945TIP3 H133854 4.713 5.361 7.213 -0.0025 1.6956 -1.7322 + 3945TIP3 H233855 4.663 5.244 7.130 0.9301 1.5052 -2.0387 + 3946TIP3 OH233856 4.963 0.636 3.247 0.1178 -0.5682 -0.0932 + 3946TIP3 H133857 5.011 0.669 3.171 -1.2817 -0.5489 -0.9888 + 3946TIP3 H233858 4.958 0.541 3.234 0.0223 -0.5869 0.0696 + 3947TIP3 OH233859 3.975 2.197 1.590 -0.4172 -0.1086 -0.3595 + 3947TIP3 H133860 3.881 2.180 1.597 -0.1428 -2.2849 -1.2629 + 3947TIP3 H233861 4.008 2.188 1.680 -1.2063 2.0063 0.2041 + 3948TIP3 OH233862 7.224 6.920 8.746 -0.3444 0.0043 -0.4201 + 3948TIP3 H133863 7.151 6.975 8.716 0.4421 0.5742 -1.3644 + 3948TIP3 H233864 7.200 6.831 8.721 -1.4623 -0.0528 0.7785 + 3949TIP3 OH233865 4.282 4.846 1.356 -0.5815 -0.8141 -0.4365 + 3949TIP3 H133866 4.212 4.809 1.410 -1.4622 1.6932 0.3151 + 3949TIP3 H233867 4.256 4.827 1.266 -1.0013 -1.9277 -0.0858 + 3950TIP3 OH233868 0.950 3.500 2.507 0.1432 0.2409 0.0739 + 3950TIP3 H133869 0.924 3.587 2.475 -0.8829 -0.7739 -2.0456 + 3950TIP3 H233870 0.990 3.517 2.592 -0.2675 2.7595 -0.1566 + 3951TIP3 OH233871 5.599 3.468 0.051 0.4385 -0.4463 -0.1966 + 3951TIP3 H133872 5.504 3.464 0.063 0.4115 0.7415 0.1454 + 3951TIP3 H233873 5.635 3.413 0.121 0.0543 0.7648 0.9978 + 3952TIP3 OH233874 1.547 4.116 9.913 0.4890 0.2399 0.1918 + 3952TIP3 H133875 1.547 4.022 9.892 1.7191 0.2724 -0.0290 + 3952TIP3 H233876 1.592 4.122 9.997 -1.5042 0.4419 1.2928 + 3953TIP3 OH233877 2.531 7.295 8.044 -0.4068 -0.0414 -0.0618 + 3953TIP3 H133878 2.475 7.294 7.966 0.2988 1.3840 -0.6175 + 3953TIP3 H233879 2.601 7.234 8.023 0.4745 1.2720 -1.1181 + 3954TIP3 OH233880 3.081 4.365 9.772 -0.1702 0.3377 0.0183 + 3954TIP3 H133881 3.009 4.402 9.823 -1.2718 -0.9379 -0.5419 + 3954TIP3 H233882 3.059 4.385 9.681 -0.8871 -1.7116 -0.3230 + 3955TIP3 OH233883 0.877 4.316 1.376 -0.3372 0.4282 0.3733 + 3955TIP3 H133884 0.884 4.359 1.461 -0.1532 1.7011 -0.2636 + 3955TIP3 H233885 0.871 4.388 1.313 4.3965 -0.1986 -1.2331 + 3956TIP3 OH233886 0.342 1.125 8.503 -0.4255 0.2643 -0.3251 + 3956TIP3 H133887 0.257 1.159 8.475 -0.0529 0.5025 -1.1991 + 3956TIP3 H233888 0.382 1.091 8.423 0.9745 1.6101 -0.2380 + 3957TIP3 OH233889 3.921 3.499 9.513 0.2879 -0.1913 -0.4477 + 3957TIP3 H133890 3.884 3.581 9.482 -0.9902 -1.1477 -1.6009 + 3957TIP3 H233891 3.940 3.514 9.605 -1.2106 0.9582 -0.2964 + 3958TIP3 OH233892 2.831 4.055 1.082 0.1622 0.1160 0.2398 + 3958TIP3 H133893 2.830 4.027 1.174 -1.7202 -0.4621 0.0975 + 3958TIP3 H233894 2.917 4.030 1.050 -0.0642 -2.0653 1.1754 + 3959TIP3 OH233895 0.181 2.743 9.766 0.4026 0.2217 0.6315 + 3959TIP3 H133896 0.140 2.796 9.698 2.9165 -0.2904 -1.4142 + 3959TIP3 H233897 0.231 2.806 9.818 0.8943 0.2389 0.1365 + 3960TIP3 OH233898 5.479 4.658 7.175 -0.1878 -0.4749 -0.2847 + 3960TIP3 H133899 5.574 4.647 7.163 -0.0776 0.6679 -0.5375 + 3960TIP3 H233900 5.443 4.571 7.156 0.9473 -1.4084 1.5621 + 3961TIP3 OH233901 7.146 4.803 1.663 -0.4331 -0.2590 0.3491 + 3961TIP3 H133902 7.226 4.834 1.621 -0.3468 2.3527 2.2001 + 3961TIP3 H233903 7.077 4.821 1.598 0.1683 -0.1346 -0.2667 + 3962TIP3 OH233904 6.982 6.308 0.154 0.1693 0.2831 -0.3087 + 3962TIP3 H133905 6.964 6.242 0.088 1.2536 -0.0739 -0.2575 + 3962TIP3 H233906 7.061 6.352 0.124 -0.1248 1.0763 0.0328 + 3963TIP3 OH233907 0.517 3.793 2.440 0.0204 -1.1004 0.2448 + 3963TIP3 H133908 0.449 3.807 2.375 0.6328 0.0128 -0.1651 + 3963TIP3 H233909 0.533 3.698 2.438 -1.4387 -1.3695 0.2936 + 3964TIP3 OH233910 3.569 7.429 9.386 0.1161 -0.7048 -0.1500 + 3964TIP3 H133911 3.664 7.443 9.388 0.3998 -2.2757 -0.8962 + 3964TIP3 H233912 3.533 7.513 9.359 1.1871 0.2397 1.1804 + 3965TIP3 OH233913 1.296 1.441 8.856 0.4428 0.2292 0.6348 + 3965TIP3 H133914 1.219 1.472 8.904 0.5174 -1.0030 1.6354 + 3965TIP3 H233915 1.263 1.419 8.769 0.5598 3.7894 -0.4736 + 3966TIP3 OH233916 4.264 0.276 0.170 1.1870 -0.4888 -0.2708 + 3966TIP3 H133917 4.205 0.334 0.122 0.4940 -0.3889 0.6588 + 3966TIP3 H233918 4.206 0.215 0.215 1.8281 -0.8253 0.1126 + 3967TIP3 OH233919 0.437 6.991 7.674 0.6953 0.2910 0.1554 + 3967TIP3 H133920 0.530 6.996 7.696 0.7661 -1.9875 0.5743 + 3967TIP3 H233921 0.434 6.954 7.586 0.1771 0.8618 -0.0782 + 3968TIP3 OH233922 1.065 5.748 8.768 -0.0634 0.2679 -0.1058 + 3968TIP3 H133923 1.039 5.838 8.789 -0.0198 0.5263 -1.1040 + 3968TIP3 H233924 0.995 5.715 8.711 -0.1984 -0.4144 0.4487 + 3969TIP3 OH233925 3.609 0.573 9.931 0.0238 -0.2521 -0.0652 + 3969TIP3 H133926 3.556 0.529 9.864 1.4171 1.1127 -2.1644 + 3969TIP3 H233927 3.545 0.612 9.990 -1.3024 -0.3149 -1.3956 + 3970TIP3 OH233928 2.263 2.932 1.422 0.2195 1.1902 0.3952 + 3970TIP3 H133929 2.329 2.963 1.484 0.4970 1.5284 -0.0593 + 3970TIP3 H233930 2.269 2.993 1.349 0.0058 0.6992 -0.0341 + 3971TIP3 OH233931 5.396 4.608 9.718 -0.2842 -0.1901 0.1918 + 3971TIP3 H133932 5.450 4.547 9.768 -1.1267 -0.2859 1.0254 + 3971TIP3 H233933 5.457 4.653 9.661 0.9095 0.6720 2.0394 + 3972TIP3 OH233934 4.441 1.322 2.090 -0.0954 0.6879 -0.5977 + 3972TIP3 H133935 4.495 1.351 2.016 -0.5020 -0.1487 -1.2464 + 3972TIP3 H233936 4.358 1.368 2.078 -0.9791 -1.1184 -2.0058 + 3973TIP3 OH233937 5.624 2.117 0.564 0.3475 0.5719 0.0622 + 3973TIP3 H133938 5.552 2.081 0.512 2.0698 1.1926 -2.9683 + 3973TIP3 H233939 5.684 2.043 0.575 0.7252 0.8365 -0.2224 + 3974TIP3 OH233940 0.883 3.927 7.853 0.1160 -0.6990 -0.0093 + 3974TIP3 H133941 0.832 3.923 7.772 -0.5656 -2.3869 0.4623 + 3974TIP3 H233942 0.974 3.939 7.823 0.0981 -2.9315 -1.1620 + 3975TIP3 OH233943 3.625 2.256 0.856 0.5257 0.5837 -0.2822 + 3975TIP3 H133944 3.645 2.322 0.922 -1.4644 1.5849 -0.5989 + 3975TIP3 H233945 3.707 2.244 0.808 1.8365 0.3162 1.9105 + 3976TIP3 OH233946 0.253 3.967 9.875 -0.4115 -0.1126 0.2597 + 3976TIP3 H133947 0.199 4.033 9.918 -0.9658 -1.7565 2.2870 + 3976TIP3 H233948 0.191 3.904 9.839 0.1053 -0.6213 0.2352 + 3977TIP3 OH233949 5.433 7.234 1.093 -0.6953 -0.2295 0.5082 + 3977TIP3 H133950 5.473 7.242 1.006 2.1135 -1.2046 1.6244 + 3977TIP3 H233951 5.432 7.324 1.127 1.9733 -0.2996 0.9720 + 3978TIP3 OH233952 3.887 4.938 7.892 0.4650 -0.6571 -0.1305 + 3978TIP3 H133953 3.905 4.937 7.798 -2.8165 -0.3772 -0.8733 + 3978TIP3 H233954 3.851 4.851 7.910 -0.9826 -0.0058 0.3266 + 3979TIP3 OH233955 5.872 0.264 9.454 0.4960 -0.4059 0.5718 + 3979TIP3 H133956 5.966 0.246 9.450 0.3988 -0.7155 -1.2731 + 3979TIP3 H233957 5.863 0.352 9.418 -0.1495 -1.5850 -2.4360 + 3980TIP3 OH233958 3.518 2.555 2.167 -0.2680 1.1083 0.2727 + 3980TIP3 H133959 3.450 2.509 2.217 0.4598 -0.3340 -0.0105 + 3980TIP3 H233960 3.480 2.641 2.150 -2.1922 0.2470 -0.1789 + 3981TIP3 OH233961 3.675 6.826 0.135 0.6371 -0.1347 -0.0817 + 3981TIP3 H133962 3.738 6.899 0.134 1.5441 -0.8123 2.0312 + 3981TIP3 H233963 3.679 6.790 0.046 1.0630 1.6119 -0.8226 + 3982TIP3 OH233964 5.521 1.909 8.762 -0.2512 0.3017 -0.5696 + 3982TIP3 H133965 5.473 1.827 8.756 0.3866 -0.1805 0.4434 + 3982TIP3 H233966 5.458 1.971 8.799 -0.0242 -0.4316 1.1557 + 3983TIP3 OH233967 4.210 6.382 0.985 0.3255 -0.1753 -0.3150 + 3983TIP3 H133968 4.230 6.408 0.895 0.6746 -0.1894 -0.2459 + 3983TIP3 H233969 4.294 6.349 1.018 0.7969 1.9545 0.7619 + 3984TIP3 OH233970 1.914 6.531 8.831 0.0546 -0.9343 0.1245 + 3984TIP3 H133971 1.997 6.534 8.783 0.2478 1.0427 0.4795 + 3984TIP3 H233972 1.936 6.491 8.915 0.4746 -1.1255 -0.0715 + 3985TIP3 OH233973 5.128 0.165 1.533 -0.5597 0.3428 -0.3948 + 3985TIP3 H133974 5.035 0.174 1.513 -0.6427 3.2025 0.8397 + 3985TIP3 H233975 5.132 0.106 1.608 -1.3513 0.1337 -0.5159 + 3986TIP3 OH233976 5.287 0.900 7.627 0.4162 -0.4637 0.0823 + 3986TIP3 H133977 5.223 0.851 7.679 -2.1772 0.7762 -1.7545 + 3986TIP3 H233978 5.372 0.875 7.665 -1.1299 -1.5611 3.1916 + 3987TIP3 OH233979 2.659 4.923 7.194 0.0106 0.1264 -0.0652 + 3987TIP3 H133980 2.690 4.982 7.125 -0.7714 0.2728 -0.2986 + 3987TIP3 H233981 2.643 4.980 7.270 1.7801 -0.1610 0.5649 + 3988TIP3 OH233982 1.749 5.814 2.459 0.0745 0.0777 0.8158 + 3988TIP3 H133983 1.673 5.829 2.516 -1.6874 0.5292 -1.5116 + 3988TIP3 H233984 1.810 5.885 2.481 -0.0340 -0.3919 2.8492 + 3989TIP3 OH233985 6.111 4.858 8.470 0.4017 0.2086 -0.2969 + 3989TIP3 H133986 6.061 4.786 8.431 -0.3056 -1.4704 3.2570 + 3989TIP3 H233987 6.194 4.819 8.495 0.3379 0.7951 0.9194 + 3990TIP3 OH233988 1.520 7.308 3.001 -0.0767 0.5481 0.2197 + 3990TIP3 H133989 1.450 7.283 3.061 0.4526 -1.8162 -0.0451 + 3990TIP3 H233990 1.487 7.386 2.957 -3.1545 -1.1105 -0.7683 + 3991TIP3 OH233991 5.713 2.050 8.870 -0.6066 0.1513 0.3651 + 3991TIP3 H133992 5.652 2.003 8.814 1.0564 -1.8234 0.0891 + 3991TIP3 H233993 5.759 2.110 8.811 0.3455 -1.1132 -0.2354 + 3992TIP3 OH233994 5.104 4.248 2.303 -0.0135 -0.1484 -0.2498 + 3992TIP3 H133995 5.010 4.262 2.311 -0.0030 0.1697 -0.6778 + 3992TIP3 H233996 5.112 4.164 2.258 -0.0920 -0.2386 -0.0967 + 3993TIP3 OH233997 4.984 6.187 0.355 -0.1915 0.0447 -0.4339 + 3993TIP3 H133998 4.986 6.160 0.446 -1.8693 3.2337 0.7186 + 3993TIP3 H233999 5.076 6.186 0.328 1.2969 4.1292 3.1777 + 3994TIP3 OH234000 1.583 1.915 9.168 0.3229 0.2835 0.1332 + 3994TIP3 H134001 1.588 1.831 9.124 -0.6320 1.1137 -1.6891 + 3994TIP3 H234002 1.494 1.945 9.153 0.0083 0.7398 2.5077 + 3995TIP3 OH234003 0.561 1.974 2.980 0.6097 -0.4661 -0.0497 + 3995TIP3 H134004 0.626 2.032 2.940 -0.1103 0.0956 -0.4317 + 3995TIP3 H234005 0.481 1.988 2.929 0.6647 -2.5841 -0.8295 + 3996TIP3 OH234006 6.355 6.080 8.271 0.1257 -0.3808 -0.4993 + 3996TIP3 H134007 6.356 6.027 8.351 -1.6731 0.0449 -0.1463 + 3996TIP3 H234008 6.447 6.095 8.251 0.6456 -1.9555 0.5116 + 3997TIP3 OH234009 1.479 6.160 9.478 -0.1396 -0.5431 0.0180 + 3997TIP3 H134010 1.428 6.130 9.402 -0.3116 -3.5777 1.2066 + 3997TIP3 H234011 1.416 6.164 9.550 0.4975 -0.0647 0.5686 + 3998TIP3 OH234012 1.005 0.717 9.826 0.0781 0.1824 -0.1269 + 3998TIP3 H134013 1.024 0.798 9.873 1.3490 -0.7155 0.9767 + 3998TIP3 H234014 1.090 0.677 9.810 -0.4974 -0.7673 -0.9956 + 3999TIP3 OH234015 4.892 2.998 1.989 -0.5458 -0.2546 -0.2088 + 3999TIP3 H134016 4.968 2.945 1.964 -0.8779 -0.8442 0.0065 + 3999TIP3 H234017 4.913 3.030 2.077 -0.0403 0.5611 -0.6156 + 4000TIP3 OH234018 0.580 1.856 1.353 0.2499 -0.0016 0.4227 + 4000TIP3 H134019 0.503 1.883 1.402 -0.5275 0.0729 -0.7990 + 4000TIP3 H234020 0.649 1.917 1.381 -0.1047 -0.0970 1.5492 + 4001TIP3 OH234021 5.038 0.958 9.258 -0.2045 0.2121 -0.4510 + 4001TIP3 H134022 4.959 0.926 9.214 0.6997 -1.5344 -0.8633 + 4001TIP3 H234023 5.107 0.899 9.230 0.8537 0.3955 1.6021 + 4002TIP3 OH234024 2.480 7.066 8.431 0.4745 -0.2849 0.6426 + 4002TIP3 H134025 2.404 7.014 8.458 0.9994 -0.9301 0.9053 + 4002TIP3 H234026 2.442 7.146 8.395 -0.3516 -0.8934 0.1190 + 4003TIP3 OH234027 3.042 7.168 2.344 -0.6001 0.1216 0.0069 + 4003TIP3 H134028 3.072 7.248 2.301 -1.5072 0.0875 -0.7084 + 4003TIP3 H234029 2.977 7.199 2.408 -0.6123 0.0010 0.0530 + 4004TIP3 OH234030 6.062 5.803 9.260 0.0837 -0.4249 0.1561 + 4004TIP3 H134031 6.129 5.857 9.219 0.2156 -0.3490 0.4695 + 4004TIP3 H234032 5.981 5.828 9.216 -0.1818 1.4290 1.5572 + 4005TIP3 OH234033 5.360 3.600 2.864 -0.4301 -0.0290 -0.3873 + 4005TIP3 H134034 5.306 3.679 2.870 0.7141 0.7026 0.6414 + 4005TIP3 H234035 5.319 3.539 2.926 0.0646 0.6269 0.6117 + 4006TIP3 OH234036 6.596 0.070 0.852 0.1235 -0.7682 -0.3126 + 4006TIP3 H134037 6.656 0.052 0.779 0.6964 0.6484 -0.2169 + 4006TIP3 H234038 6.509 0.047 0.818 0.5480 -1.5001 -0.9353 + 4007TIP3 OH234039 5.415 4.527 2.920 0.0505 -0.4882 -0.1053 + 4007TIP3 H134040 5.447 4.506 3.008 1.3991 0.0351 -0.4394 + 4007TIP3 H234041 5.355 4.456 2.898 0.2108 -0.9767 0.9793 + 4008TIP3 OH234042 4.708 1.708 8.978 -0.7769 -0.5960 -0.2340 + 4008TIP3 H134043 4.628 1.695 8.927 -0.7588 -1.7944 0.0104 + 4008TIP3 H234044 4.761 1.631 8.959 -0.8915 -1.2303 1.8048 + 4009TIP3 OH234045 4.625 5.897 9.704 -0.0578 -0.0272 -0.2435 + 4009TIP3 H134046 4.636 5.965 9.638 1.3288 0.7830 0.7912 + 4009TIP3 H234047 4.712 5.884 9.741 -0.6807 -0.8973 1.0025 + 4010TIP3 OH234048 0.320 4.163 0.620 0.5284 0.0383 0.5711 + 4010TIP3 H134049 0.307 4.112 0.540 0.3690 0.8961 0.0301 + 4010TIP3 H234050 0.236 4.161 0.665 0.3608 0.2640 0.2756 + 4011TIP3 OH234051 2.831 0.694 9.798 0.1285 -0.2848 -0.1366 + 4011TIP3 H134052 2.907 0.700 9.739 0.2049 0.9559 0.0712 + 4011TIP3 H234053 2.852 0.752 9.871 -0.0257 -1.7094 1.0850 + 4012TIP3 OH234054 6.324 7.459 8.246 -0.4392 -0.0343 0.3328 + 4012TIP3 H134055 6.292 7.512 8.173 -0.1555 0.0925 0.2986 + 4012TIP3 H234056 6.258 7.391 8.258 -0.0198 -0.6367 -0.6685 + 4013TIP3 OH234057 5.487 4.165 8.981 -0.3765 0.5595 -0.1905 + 4013TIP3 H134058 5.538 4.086 8.964 -0.7136 0.2713 0.1112 + 4013TIP3 H234059 5.396 4.138 8.967 -0.4727 0.9589 -0.3278 + 4014TIP3 OH234060 0.344 6.107 2.564 -0.0447 -0.5173 0.6229 + 4014TIP3 H134061 0.337 6.018 2.597 -0.8069 0.0318 2.0433 + 4014TIP3 H234062 0.430 6.137 2.593 -0.4010 -0.2976 1.4848 + 4015TIP3 OH234063 7.309 1.231 8.549 -0.1775 -0.5133 -0.0000 + 4015TIP3 H134064 7.217 1.215 8.571 -0.1149 1.0347 1.5401 + 4015TIP3 H234065 7.309 1.318 8.509 0.5875 -0.6940 -0.4185 + 4016TIP3 OH234066 0.442 5.414 8.781 0.8807 0.0292 0.1322 + 4016TIP3 H134067 0.413 5.489 8.833 -0.1067 -0.4049 0.2416 + 4016TIP3 H234068 0.492 5.452 8.709 -0.6253 0.9140 -0.4990 + 4017TIP3 OH234069 1.784 6.828 9.896 -0.6373 0.0204 0.2408 + 4017TIP3 H134070 1.771 6.735 9.879 0.0305 0.0398 -0.4613 + 4017TIP3 H234071 1.697 6.867 9.890 -0.5700 -0.0930 -2.5318 + 4018TIP3 OH234072 7.208 2.606 0.529 -0.0185 -0.4078 0.5287 + 4018TIP3 H134073 7.236 2.669 0.463 0.9837 -1.4687 -0.0906 + 4018TIP3 H234074 7.143 2.653 0.581 -0.9726 0.4045 -1.3058 + 4019TIP3 OH234075 7.037 6.173 3.201 0.4405 0.0831 0.3617 + 4019TIP3 H134076 7.034 6.195 3.295 2.2663 -1.4562 0.8313 + 4019TIP3 H234077 7.018 6.080 3.197 -0.9839 0.3964 -0.9734 + 4020TIP3 OH234078 0.631 0.415 2.253 -0.0646 0.6263 -0.0568 + 4020TIP3 H134079 0.576 0.444 2.326 -2.6261 0.0438 -1.6240 + 4020TIP3 H234080 0.642 0.321 2.267 2.8618 1.0783 1.5997 + 4021TIP3 OH234081 2.987 2.525 9.746 0.2986 -0.2836 0.0635 + 4021TIP3 H134082 2.983 2.562 9.834 -0.3192 -1.4230 0.5394 + 4021TIP3 H234083 2.943 2.589 9.691 0.7751 0.4884 0.5683 + 4022TIP3 OH234084 4.051 3.607 8.174 0.0410 0.0548 -0.0268 + 4022TIP3 H134085 4.147 3.611 8.165 0.0483 -0.9683 -0.5665 + 4022TIP3 H234086 4.023 3.552 8.101 -0.6449 -2.2290 1.8030 + 4023TIP3 OH234087 6.546 2.120 7.615 0.0497 -0.2591 0.0144 + 4023TIP3 H134088 6.546 2.034 7.656 -0.1481 0.3247 1.3174 + 4023TIP3 H234089 6.475 2.118 7.551 -0.5009 -0.7969 0.6339 + 4024TIP3 OH234090 4.285 1.084 7.838 -0.4834 -0.2057 0.1335 + 4024TIP3 H134091 4.191 1.079 7.850 -0.8947 2.0423 -1.4466 + 4024TIP3 H234092 4.300 1.062 7.746 0.6016 -0.9271 0.4535 + 4025TIP3 OH234093 5.373 7.574 2.567 -0.3845 -0.3992 0.0081 + 4025TIP3 H134094 5.408 7.620 2.643 -0.1173 -1.2280 0.3984 + 4025TIP3 H234095 5.278 7.580 2.577 -0.4743 2.7347 -1.5793 + 4026TIP3 OH234096 2.956 1.088 9.782 -0.2242 -0.6781 -0.0934 + 4026TIP3 H134097 2.929 1.135 9.702 0.1613 0.6415 0.5243 + 4026TIP3 H234098 3.042 1.123 9.803 -0.8467 -0.0602 1.6124 + 4027TIP3 OH234099 0.425 0.958 2.153 -0.0830 -0.0397 -0.1303 + 4027TIP3 H134100 0.342 0.982 2.111 0.1327 -1.2894 -1.3400 + 4027TIP3 H234101 0.413 0.868 2.181 0.5373 0.0959 0.6010 + 4028TIP3 OH234102 1.841 1.946 9.569 -0.4319 -0.4109 -0.1191 + 4028TIP3 H134103 1.766 1.980 9.520 -1.8222 -0.0830 2.1127 + 4028TIP3 H234104 1.817 1.855 9.590 -0.4229 -0.1633 0.9942 + 4029TIP3 OH234105 4.975 6.396 8.277 0.0088 -0.3357 -0.2686 + 4029TIP3 H134106 5.055 6.434 8.313 -0.0041 -0.9785 0.4681 + 4029TIP3 H234107 4.942 6.463 8.217 0.6117 0.3134 0.1035 + 4030TIP3 OH234108 4.083 1.659 8.145 -0.3278 0.6167 0.0704 + 4030TIP3 H134109 4.094 1.745 8.186 -1.6340 1.0924 -0.5242 + 4030TIP3 H234110 4.024 1.675 8.071 -0.3566 -0.7396 -0.2206 + 4031TIP3 OH234111 0.518 3.084 8.258 -0.0579 -0.1746 0.0995 + 4031TIP3 H134112 0.506 3.018 8.189 3.1508 -1.1898 0.3326 + 4031TIP3 H234113 0.497 3.167 8.216 -1.3797 -1.0710 -1.0942 + 4032TIP3 OH234114 6.981 3.490 9.334 0.4345 -0.1435 -0.3226 + 4032TIP3 H134115 6.890 3.505 9.360 0.6916 -0.0396 0.5640 + 4032TIP3 H234116 6.977 3.415 9.275 -0.2994 0.2927 -0.8486 + 4033TIP3 OH234117 4.156 2.251 9.123 -0.2174 0.1225 -1.0977 + 4033TIP3 H134118 4.162 2.343 9.147 -1.5861 -0.1987 0.7370 + 4033TIP3 H234119 4.247 2.223 9.111 0.2929 1.4145 -0.4407 + 4034TIP3 OH234120 4.984 5.810 7.555 0.0606 -0.2176 0.3392 + 4034TIP3 H134121 5.067 5.797 7.601 0.3174 1.3301 0.3779 + 4034TIP3 H234122 5.002 5.881 7.494 -1.5543 0.9987 1.1947 + 4035TIP3 OH234123 4.057 7.415 7.525 0.5439 -0.5973 1.0086 + 4035TIP3 H134124 4.052 7.326 7.492 3.1463 -1.6577 3.1649 + 4035TIP3 H234125 4.086 7.467 7.450 2.0547 -2.1605 0.4424 + 4036TIP3 OH234126 3.923 1.628 7.933 0.0914 0.6205 -0.0633 + 4036TIP3 H134127 3.900 1.655 7.845 -1.2041 1.6056 0.5410 + 4036TIP3 H234128 4.008 1.586 7.924 -1.0362 -1.4307 -2.1360 + 4037TIP3 OH234129 4.431 0.741 0.241 0.7972 0.3026 0.3968 + 4037TIP3 H134130 4.448 0.758 0.333 -1.3861 0.2595 0.8638 + 4037TIP3 H234131 4.501 0.786 0.194 2.3502 -0.2677 2.0700 + 4038TIP3 OH234132 3.229 5.582 0.170 -0.0891 -0.2971 0.0479 + 4038TIP3 H134133 3.193 5.540 0.249 0.2967 -1.2913 -0.2802 + 4038TIP3 H234134 3.155 5.627 0.131 -0.7618 -1.4584 -0.0711 + 4039TIP3 OH234135 2.128 4.098 6.902 0.3956 -0.0224 0.6197 + 4039TIP3 H134136 2.054 4.109 6.842 -0.3860 -1.1092 1.3601 + 4039TIP3 H234137 2.108 4.019 6.951 2.9139 -1.4348 -0.4140 + 4040TIP3 OH234138 7.224 5.219 2.975 0.5764 0.2132 -0.5502 + 4040TIP3 H134139 7.210 5.300 3.024 0.4815 0.2603 -0.6564 + 4040TIP3 H234140 7.256 5.157 3.041 -0.8682 -0.1230 -0.1239 + 4041TIP3 OH234141 7.435 0.074 7.458 -0.0728 -0.2775 0.0149 + 4041TIP3 H134142 7.370 0.113 7.399 -0.7493 -0.9995 0.2720 + 4041TIP3 H234143 7.385 0.011 7.509 0.3954 0.6854 1.7313 + 4042TIP3 OH234144 0.349 3.877 8.878 0.5808 -0.4869 -0.3752 + 4042TIP3 H134145 0.327 3.792 8.917 1.1663 -1.1367 -1.4030 + 4042TIP3 H234146 0.416 3.856 8.813 -2.0543 0.0995 -3.5736 + 4043TIP3 OH234147 4.954 1.441 3.070 0.1788 -0.3772 -0.3700 + 4043TIP3 H134148 4.921 1.523 3.108 0.8429 -0.2389 -0.0786 + 4043TIP3 H234149 4.937 1.375 3.138 -1.7759 -0.8108 -1.2025 + 4044TIP3 OH234150 7.122 6.890 7.299 0.1888 -0.0173 -0.1052 + 4044TIP3 H134151 7.051 6.955 7.296 0.2319 0.0381 0.0497 + 4044TIP3 H234152 7.151 6.882 7.209 -1.1936 -1.3410 -0.4681 + 4045TIP3 OH234153 0.947 2.414 8.567 0.0305 -0.1544 0.5817 + 4045TIP3 H134154 1.026 2.391 8.517 0.7569 0.5001 1.3856 + 4045TIP3 H234155 0.876 2.409 8.503 0.5332 -1.9419 0.1157 + 4046TIP3 OH234156 5.247 4.838 1.472 -0.4157 0.2313 -0.2412 + 4046TIP3 H134157 5.172 4.815 1.527 1.0746 0.0126 1.7994 + 4046TIP3 H234158 5.253 4.933 1.479 2.0905 -0.0167 3.3774 + 4047TIP3 OH234159 4.947 3.098 8.640 0.4308 -0.1870 0.3439 + 4047TIP3 H134160 4.879 3.147 8.687 0.3978 0.0368 0.0689 + 4047TIP3 H234161 4.939 3.008 8.673 0.3857 -0.0422 0.7358 + 4048TIP3 OH234162 6.212 4.766 2.750 -0.1605 0.1263 0.6740 + 4048TIP3 H134163 6.124 4.762 2.788 -0.6204 2.4601 -0.0113 + 4048TIP3 H234164 6.258 4.830 2.804 1.2593 -1.2752 1.1949 + 4049TIP3 OH234165 4.126 4.323 8.218 -0.1460 -0.3081 -0.3764 + 4049TIP3 H134166 4.081 4.312 8.302 -0.5599 -3.0351 -0.8777 + 4049TIP3 H234167 4.099 4.409 8.187 -0.9684 0.2247 1.6970 + 4050TIP3 OH234168 0.237 5.520 9.311 -0.0069 -0.0030 -0.5607 + 4050TIP3 H134169 0.176 5.571 9.258 1.2250 -0.2485 -2.3076 + 4050TIP3 H234170 0.205 5.430 9.304 0.3741 -0.0909 -1.2345 + 4051TIP3 OH234171 7.397 0.516 2.031 -0.2548 0.1136 0.1181 + 4051TIP3 H134172 7.432 0.444 1.979 -0.6497 -1.3397 1.8028 + 4051TIP3 H234173 7.312 0.484 2.062 -1.2179 1.9642 -0.4536 + 4052TIP3 OH234174 3.075 5.750 1.765 0.2716 -0.4477 -0.0847 + 4052TIP3 H134175 3.114 5.666 1.790 -1.6184 -1.2640 0.3445 + 4052TIP3 H234176 3.001 5.760 1.825 0.6077 1.6845 0.0301 + 4053TIP3 OH234177 6.909 1.246 8.827 0.4712 0.0528 -0.3994 + 4053TIP3 H134178 6.916 1.335 8.794 -1.3214 0.0032 -1.0351 + 4053TIP3 H234179 6.981 1.238 8.890 0.1296 2.2468 0.3633 + 4054TIP3 OH234180 6.900 5.228 0.602 0.3565 0.8603 0.4277 + 4054TIP3 H134181 6.977 5.266 0.643 2.0887 -2.0174 0.1114 + 4054TIP3 H234182 6.911 5.247 0.509 0.4136 0.8862 0.4396 + 4055TIP3 OH234183 5.021 3.651 7.305 -0.1897 -0.2376 -0.2535 + 4055TIP3 H134184 5.070 3.673 7.226 -2.0502 -1.8618 -1.9333 + 4055TIP3 H234185 4.938 3.698 7.297 -0.4286 -0.4584 0.7196 + 4056TIP3 OH234186 7.129 7.229 7.361 -0.2651 0.0580 -0.0728 + 4056TIP3 H134187 7.081 7.187 7.433 0.7602 0.8963 1.1461 + 4056TIP3 H234188 7.061 7.255 7.299 -1.3778 0.7847 1.3781 + 4057TIP3 OH234189 3.875 0.837 7.739 0.1230 0.6165 0.1294 + 4057TIP3 H134190 3.873 0.818 7.645 0.2231 -1.8642 0.5616 + 4057TIP3 H234191 3.789 0.874 7.758 -0.5753 -0.5309 -0.6470 + 4058TIP3 OH234192 3.099 7.359 2.653 0.1742 -0.2365 0.1524 + 4058TIP3 H134193 3.098 7.323 2.564 -2.0200 0.4645 -0.1612 + 4058TIP3 H234194 3.163 7.430 2.649 -0.3747 0.2168 -1.0731 + 4059TIP3 OH234195 4.901 5.954 9.747 0.6569 0.1617 -0.2441 + 4059TIP3 H134196 4.896 6.036 9.797 0.5535 -0.5797 0.9957 + 4059TIP3 H234197 4.976 5.967 9.689 -0.5094 1.8775 -1.4722 + 4060TIP3 OH234198 5.312 0.512 7.858 -0.7409 -0.1810 0.1583 + 4060TIP3 H134199 5.376 0.550 7.917 0.5112 -0.8547 -0.7142 + 4060TIP3 H234200 5.266 0.587 7.820 -0.0350 0.3470 0.3397 + 4061TIP3 OH234201 4.659 6.177 0.979 0.0089 -0.4679 0.0789 + 4061TIP3 H134202 4.677 6.235 0.905 -0.3403 -0.8269 -0.2958 + 4061TIP3 H234203 4.699 6.220 1.055 -2.2770 1.5016 0.2760 + 4062TIP3 OH234204 0.043 1.310 9.321 -0.5798 -0.2008 0.2677 + 4062TIP3 H134205 0.029 1.277 9.410 0.0836 -0.6007 0.2259 + 4062TIP3 H234206 -0.007 1.251 9.265 0.1255 -0.7844 0.2482 + 4063TIP3 OH234207 0.026 3.506 9.364 -0.6500 0.0836 0.0139 + 4063TIP3 H134208 0.018 3.454 9.284 -0.4425 -0.8047 0.5611 + 4063TIP3 H234209 0.002 3.446 9.434 0.2895 0.5166 0.7237 + 4064TIP3 OH234210 5.807 1.564 1.101 0.1419 0.3587 0.9605 + 4064TIP3 H134211 5.859 1.579 1.022 -1.1390 -1.7829 -0.4007 + 4064TIP3 H234212 5.716 1.559 1.069 -0.4747 0.1126 2.6680 + 4065TIP3 OH234213 1.243 3.410 9.873 -0.0394 -0.0818 0.1105 + 4065TIP3 H134214 1.219 3.379 9.960 -0.0759 -1.2483 -0.2946 + 4065TIP3 H234215 1.169 3.465 9.845 0.7374 1.7572 1.4889 + 4066TIP3 OH234216 6.754 2.542 0.810 -0.0069 -0.1140 0.2223 + 4066TIP3 H134217 6.730 2.467 0.755 1.7377 1.1764 -2.4841 + 4066TIP3 H234218 6.675 2.559 0.862 -1.5898 -1.7915 -1.4626 + 4067TIP3 OH234219 5.769 3.902 2.261 0.4954 -0.5977 0.1521 + 4067TIP3 H134220 5.753 3.970 2.327 -1.1911 -0.6614 -0.1477 + 4067TIP3 H234221 5.863 3.885 2.267 0.7426 0.8621 1.1052 + 4068TIP3 OH234222 7.323 1.096 2.088 0.4700 0.6092 0.3260 + 4068TIP3 H134223 7.328 1.186 2.058 -1.1133 0.8560 0.6851 + 4068TIP3 H234224 7.389 1.089 2.157 0.4464 1.5499 0.4486 + 4069TIP3 OH234225 4.390 3.363 7.736 0.1776 -0.0962 0.5466 + 4069TIP3 H134226 4.321 3.423 7.764 -0.8435 -0.5387 -0.9066 + 4069TIP3 H234227 4.454 3.418 7.690 -0.5927 -0.0320 -0.4915 + 4070TIP3 OH234228 5.034 2.088 0.980 0.6383 -0.7287 -0.2425 + 4070TIP3 H134229 4.946 2.126 0.980 -0.3381 -2.7872 0.7711 + 4070TIP3 H234230 5.091 2.158 0.948 -0.8574 1.8767 2.2390 + 4071TIP3 OH234231 4.943 5.571 7.791 -0.8743 -0.1974 0.2440 + 4071TIP3 H134232 4.869 5.553 7.733 -0.5670 -0.6056 -0.0308 + 4071TIP3 H234233 5.003 5.498 7.775 -1.2700 -0.9323 1.8905 + 4072TIP3 OH234234 3.750 5.755 9.540 -0.0027 -0.3592 0.6939 + 4072TIP3 H134235 3.753 5.830 9.599 0.0164 0.0891 0.1280 + 4072TIP3 H234236 3.692 5.782 9.469 -0.0070 -0.8826 0.4919 + 4073TIP3 OH234237 6.516 1.556 2.634 -0.4767 0.3817 0.0398 + 4073TIP3 H134238 6.447 1.562 2.700 0.8880 1.2399 1.4483 + 4073TIP3 H234239 6.487 1.485 2.576 -1.5266 -0.7009 1.7890 + 4074TIP3 OH234240 7.128 4.328 9.981 0.0271 -0.5307 -0.2258 + 4074TIP3 H134241 7.202 4.348 9.924 -0.3683 -1.1971 -0.9876 + 4074TIP3 H234242 7.055 4.380 9.945 -0.0913 -0.5354 0.0025 + 4075TIP3 OH234243 5.440 1.854 1.856 0.1295 -0.3869 0.3866 + 4075TIP3 H134244 5.402 1.809 1.932 -2.5019 1.2736 0.1950 + 4075TIP3 H234245 5.516 1.801 1.832 0.8253 -1.2445 3.8706 + 4076TIP3 OH234246 7.266 1.868 2.571 -0.1845 0.0583 0.2853 + 4076TIP3 H134247 7.235 1.821 2.494 -1.5007 0.1874 0.7194 + 4076TIP3 H234248 7.242 1.812 2.645 1.6683 -0.3918 0.5940 + 4077TIP3 OH234249 2.024 4.256 1.278 -0.0208 0.6899 0.0200 + 4077TIP3 H134250 2.069 4.172 1.265 1.0111 1.3312 -0.7563 + 4077TIP3 H234251 2.038 4.276 1.370 -1.1584 -0.4538 0.4797 + 4078TIP3 OH234252 2.347 1.497 8.844 -0.0211 0.3873 0.1705 + 4078TIP3 H134253 2.411 1.490 8.773 0.0005 -1.8183 0.3236 + 4078TIP3 H234254 2.399 1.517 8.921 0.7398 -2.4256 0.4989 + 4079TIP3 OH234255 6.576 5.656 2.123 -0.5035 0.1195 -0.0965 + 4079TIP3 H134256 6.596 5.634 2.214 -0.0456 -0.2438 -0.2889 + 4079TIP3 H234257 6.554 5.749 2.126 -0.3107 0.1524 0.3569 + 4080TIP3 OH234258 2.165 6.020 1.307 -0.2803 0.5473 -0.3924 + 4080TIP3 H134259 2.136 5.931 1.328 0.3124 0.1158 -1.3645 + 4080TIP3 H234260 2.250 6.009 1.266 -0.7316 1.4617 -1.6276 + 4081TIP3 OH234261 3.212 2.405 1.142 0.0162 0.2932 -0.2432 + 4081TIP3 H134262 3.155 2.428 1.216 0.3529 -0.8553 0.3963 + 4081TIP3 H234263 3.151 2.373 1.075 -0.0446 -2.8377 1.1536 + 4082TIP3 OH234264 7.451 3.082 9.808 -0.3520 -0.0676 -0.2760 + 4082TIP3 H134265 7.453 3.080 9.712 -0.1305 2.9835 -0.4349 + 4082TIP3 H234266 7.527 3.135 9.832 0.2167 -1.6521 1.6924 + 4083TIP3 OH234267 0.211 0.318 3.232 -0.0253 0.3667 -0.4188 + 4083TIP3 H134268 0.288 0.349 3.185 0.5897 -0.5713 -0.0684 + 4083TIP3 H234269 0.214 0.223 3.222 -1.4161 0.3431 -0.8100 + 4084TIP3 OH234270 4.178 0.064 8.722 0.1805 0.1018 0.1033 + 4084TIP3 H134271 4.149 0.002 8.788 1.3482 -2.1590 -1.4064 + 4084TIP3 H234272 4.115 0.136 8.728 -1.7176 -1.5709 1.3731 + 4085TIP3 OH234273 1.153 4.751 3.196 0.6644 -0.1727 0.5294 + 4085TIP3 H134274 1.118 4.832 3.160 -0.2672 -1.0103 -0.5313 + 4085TIP3 H234275 1.079 4.691 3.197 1.7902 -1.6634 -0.7397 + 4086TIP3 OH234276 1.232 3.494 8.879 -0.1181 -0.4737 0.1938 + 4086TIP3 H134277 1.158 3.436 8.893 -1.3616 1.0011 0.0110 + 4086TIP3 H234278 1.289 3.446 8.819 -0.9637 -1.6050 0.2679 + 4087TIP3 OH234279 0.496 1.509 8.769 0.2054 -0.2463 -0.2916 + 4087TIP3 H134280 0.448 1.426 8.773 -1.0434 0.4890 2.2759 + 4087TIP3 H234281 0.458 1.554 8.693 -1.4759 -0.7291 0.2001 + 4088TIP3 OH234282 6.381 6.610 3.023 -0.0956 0.0174 -0.2033 + 4088TIP3 H134283 6.334 6.547 3.077 1.0646 -1.7032 -1.1095 + 4088TIP3 H234284 6.328 6.616 2.943 -0.6418 0.8577 0.2100 + 4089TIP3 OH234285 6.264 0.552 2.720 -0.4384 0.3009 -0.5951 + 4089TIP3 H134286 6.350 0.578 2.685 0.3752 -0.3204 0.8336 + 4089TIP3 H234287 6.270 0.572 2.814 -1.2129 -1.3686 -0.1534 + 4090TIP3 OH234288 0.204 2.021 1.603 -0.0355 0.2625 0.1649 + 4090TIP3 H134289 0.155 1.980 1.532 -0.3708 -0.6728 0.9231 + 4090TIP3 H234290 0.230 2.106 1.567 -0.2208 -0.1710 -1.0643 + 4091TIP3 OH234291 4.575 5.928 9.047 -0.1436 0.4283 0.0106 + 4091TIP3 H134292 4.667 5.913 9.027 -0.3037 0.9619 -1.1630 + 4091TIP3 H234293 4.554 6.012 9.007 -1.2981 0.0354 -0.2514 + 4092TIP3 OH234294 1.944 6.925 8.604 0.0719 0.0592 -0.0601 + 4092TIP3 H134295 1.894 6.990 8.552 0.1405 -0.7326 -1.1527 + 4092TIP3 H234296 1.891 6.846 8.599 -0.2768 0.1411 1.7199 + 4093TIP3 OH234297 4.009 4.842 1.183 0.7075 -0.8959 0.1906 + 4093TIP3 H134298 3.920 4.847 1.148 1.1289 -0.2297 -0.8512 + 4093TIP3 H234299 3.998 4.828 1.277 -0.4888 -3.4724 -0.2316 + 4094TIP3 OH234300 7.183 2.535 2.058 -0.4578 0.3892 0.0277 + 4094TIP3 H134301 7.213 2.492 1.978 2.8310 -0.2802 1.4530 + 4094TIP3 H234302 7.223 2.622 2.055 -2.3551 1.3062 -0.1340 + 4095TIP3 OH234303 4.373 4.291 2.733 0.3627 -0.2384 0.3595 + 4095TIP3 H134304 4.446 4.352 2.743 -0.1162 0.2907 0.6662 + 4095TIP3 H234305 4.339 4.280 2.822 0.1049 -0.5335 0.2257 + 4096TIP3 OH234306 6.637 4.326 8.293 0.3776 0.0516 0.3217 + 4096TIP3 H134307 6.639 4.267 8.219 2.4203 0.7082 -0.2076 + 4096TIP3 H234308 6.594 4.405 8.260 2.1077 0.6944 -0.4960 + 4097TIP3 OH234309 7.570 1.756 2.037 0.3494 -0.4628 -0.0203 + 4097TIP3 H134310 7.526 1.749 1.952 2.8063 -0.0097 -1.4032 + 4097TIP3 H234311 7.638 1.689 2.035 1.4214 0.5530 0.9757 + 4098TIP3 OH234312 1.072 1.131 8.567 0.5771 0.2691 0.0510 + 4098TIP3 H134313 1.015 1.194 8.524 2.0829 2.3835 0.9882 + 4098TIP3 H234314 1.046 1.134 8.660 -0.7212 -2.1267 -0.1371 + 4099TIP3 OH234315 3.244 0.161 1.498 0.0035 0.2889 0.0302 + 4099TIP3 H134316 3.153 0.168 1.526 -0.0486 -0.6852 0.1393 + 4099TIP3 H234317 3.250 0.218 1.422 -1.4451 -1.7377 -1.7203 + 4100TIP3 OH234318 3.288 1.169 2.288 -0.2837 0.3673 -0.3353 + 4100TIP3 H134319 3.373 1.179 2.245 1.2705 0.2045 2.4082 + 4100TIP3 H234320 3.290 1.082 2.326 0.8716 2.1494 4.4076 + 4101TIP3 OH234321 3.683 6.705 7.158 -0.1156 0.1729 -1.0048 + 4101TIP3 H134322 3.746 6.635 7.175 -1.2395 -0.1893 2.4004 + 4101TIP3 H234323 3.735 6.785 7.159 0.6665 -0.3162 -1.3303 + 4102TIP3 OH234324 2.475 0.850 0.836 0.2747 -0.6508 0.5840 + 4102TIP3 H134325 2.566 0.881 0.841 0.0382 0.0551 0.5773 + 4102TIP3 H234326 2.472 0.801 0.754 0.2777 0.6122 -0.2049 + 4103TIP3 OH234327 7.329 5.117 7.654 -0.6362 0.3317 -0.3644 + 4103TIP3 H134328 7.238 5.122 7.685 -0.4834 -1.8101 0.5939 + 4103TIP3 H234329 7.382 5.124 7.734 -0.0826 -0.9875 -0.5875 + 4104TIP3 OH234330 3.858 5.978 2.610 -0.0729 0.0505 -0.1094 + 4104TIP3 H134331 3.887 5.899 2.654 -3.3364 -1.5570 -0.6202 + 4104TIP3 H234332 3.820 6.032 2.679 -0.3854 -0.0765 -0.1835 + 4105TIP3 OH234333 1.331 0.793 0.112 0.5948 -0.2417 0.3759 + 4105TIP3 H134334 1.368 0.833 0.191 2.0381 -0.4789 -0.1592 + 4105TIP3 H234335 1.405 0.753 0.068 -0.2819 -0.5926 -0.8322 + 4106TIP3 OH234336 0.271 5.789 0.435 -0.0312 0.0047 -0.5550 + 4106TIP3 H134337 0.222 5.714 0.402 -0.3380 -0.3190 0.5903 + 4106TIP3 H234338 0.328 5.752 0.503 -0.5362 0.8626 0.3592 + 4107TIP3 OH234339 6.285 4.907 8.185 -0.4407 0.0888 -0.4290 + 4107TIP3 H134340 6.222 4.854 8.135 -0.3790 -0.7807 0.4008 + 4107TIP3 H234341 6.271 4.996 8.152 -0.1671 -0.4938 -2.2394 + 4108TIP3 OH234342 1.056 0.878 8.033 0.5027 0.7187 -0.3289 + 4108TIP3 H134343 1.036 0.949 8.094 2.7290 -0.1961 1.6064 + 4108TIP3 H234344 1.001 0.805 8.061 0.8875 0.5686 0.0438 + 4109TIP3 OH234345 4.114 6.900 8.539 0.0211 -0.2799 -0.1342 + 4109TIP3 H134346 4.038 6.921 8.485 -0.8381 -1.0004 0.7607 + 4109TIP3 H234347 4.182 6.960 8.508 -0.8868 0.3573 -0.9804 + 4110TIP3 OH234348 5.874 4.027 1.827 -0.1415 -0.1328 0.8146 + 4110TIP3 H134349 5.825 3.971 1.886 -1.7636 0.6792 0.3241 + 4110TIP3 H234350 5.922 4.087 1.884 0.9023 -1.4117 1.3186 + 4111TIP3 OH234351 5.280 6.468 9.101 -0.4871 -0.7022 -0.2628 + 4111TIP3 H134352 5.282 6.558 9.068 -0.9642 -0.6906 -0.2664 + 4111TIP3 H234353 5.189 6.453 9.124 -0.2954 -0.9615 0.3548 + 4112TIP3 OH234354 1.106 5.433 2.182 0.7492 -0.1450 0.2077 + 4112TIP3 H134355 1.084 5.479 2.101 1.6405 0.4927 0.3230 + 4112TIP3 H234356 1.093 5.498 2.251 -0.7600 -0.8981 0.6908 + 4113TIP3 OH234357 1.314 0.362 7.540 0.1626 -0.7685 -0.0624 + 4113TIP3 H134358 1.277 0.428 7.599 0.8120 -0.2141 -0.2601 + 4113TIP3 H234359 1.323 0.408 7.457 0.6250 -1.1109 -0.2007 + 4114TIP3 OH234360 3.530 3.027 1.821 -0.4342 0.6549 -0.4044 + 4114TIP3 H134361 3.557 2.990 1.906 -2.6350 0.8856 0.4504 + 4114TIP3 H234362 3.556 2.960 1.757 -2.8626 -1.8182 0.9428 + 4115TIP3 OH234363 1.638 2.671 9.544 -0.6020 -0.1247 0.4658 + 4115TIP3 H134364 1.725 2.631 9.541 -0.9586 -0.8985 -0.4125 + 4115TIP3 H234365 1.597 2.642 9.462 -1.7354 0.0970 0.9431 + 4116TIP3 OH234366 4.549 5.413 0.153 -0.0023 0.1663 -0.0476 + 4116TIP3 H134367 4.490 5.346 0.119 -0.2815 0.1116 0.5305 + 4116TIP3 H234368 4.635 5.391 0.116 -0.3292 0.2179 -0.8567 + 4117TIP3 OH234369 3.586 2.985 0.430 0.7900 -0.2602 0.0057 + 4117TIP3 H134370 3.491 2.986 0.417 0.6834 -1.9531 0.4401 + 4117TIP3 H234371 3.621 3.025 0.351 -0.3259 2.9231 0.9539 + 4118TIP3 OH234372 6.242 2.395 6.484 -0.4011 0.4466 0.2635 + 4118TIP3 H134373 6.269 2.469 6.537 -1.6312 1.2092 -0.1408 + 4118TIP3 H234374 6.218 2.327 6.548 -0.8075 0.9658 0.6659 + 4119TIP3 OH234375 4.743 7.368 9.873 -0.5141 -0.3632 -0.0821 + 4119TIP3 H134376 4.825 7.320 9.873 -0.1533 0.2418 -0.5013 + 4119TIP3 H234377 4.755 7.436 9.940 -0.7355 -0.3772 -0.0258 + 4120TIP3 OH234378 1.431 6.178 2.297 0.0355 0.2047 0.0696 + 4120TIP3 H134379 1.394 6.216 2.217 0.0411 2.9890 1.2614 + 4120TIP3 H234380 1.524 6.197 2.292 0.1663 -0.3264 0.3730 + 4121TIP3 OH234381 0.930 7.122 2.795 0.1941 -0.3200 0.2882 + 4121TIP3 H134382 0.852 7.174 2.812 0.7744 0.8729 -0.5721 + 4121TIP3 H234383 0.952 7.083 2.880 -1.1511 -0.4419 0.5981 + 4122TIP3 OH234384 5.495 7.220 0.291 -0.3235 0.1831 0.5303 + 4122TIP3 H134385 5.551 7.295 0.308 0.4949 -0.3798 0.3520 + 4122TIP3 H234386 5.406 7.255 0.297 -0.0088 0.7890 2.2476 + 4123TIP3 OH234387 5.362 2.776 1.619 0.3091 -0.0003 0.2262 + 4123TIP3 H134388 5.402 2.691 1.640 2.3618 0.5259 -1.2654 + 4123TIP3 H234389 5.366 2.781 1.523 1.3281 2.2605 0.3448 + 4124TIP3 OH234390 0.880 1.876 7.562 -0.0887 0.4029 0.0280 + 4124TIP3 H134391 0.955 1.862 7.503 -0.0650 0.8306 -0.0481 + 4124TIP3 H234392 0.836 1.953 7.526 -1.0304 -0.3260 -0.3966 + 4125TIP3 OH234393 7.424 6.169 8.770 0.2845 0.4120 -0.9432 + 4125TIP3 H134394 7.423 6.216 8.854 0.0984 0.3300 -0.8964 + 4125TIP3 H234395 7.516 6.153 8.752 0.3317 0.5337 -0.8104 + 4126TIP3 OH234396 0.357 2.232 3.155 0.4351 -0.3393 0.1883 + 4126TIP3 H134397 0.304 2.264 3.228 1.2204 1.5583 -0.0180 + 4126TIP3 H234398 0.425 2.179 3.197 2.8498 3.3084 1.3321 + 4127TIP3 OH234399 5.499 6.698 1.573 -0.0185 -0.0586 -0.4898 + 4127TIP3 H134400 5.559 6.640 1.527 -0.4380 0.2138 -1.4092 + 4127TIP3 H234401 5.430 6.640 1.606 0.8448 -0.4029 0.7737 + 4128TIP3 OH234402 3.707 4.831 8.957 -0.3747 -0.4739 0.3690 + 4128TIP3 H134403 3.790 4.844 9.003 -0.0054 -2.3806 0.3153 + 4128TIP3 H234404 3.732 4.828 8.865 -0.2516 -2.4069 0.4213 + 4129TIP3 OH234405 2.183 6.078 8.388 -0.3829 0.0164 0.0274 + 4129TIP3 H134406 2.244 6.038 8.450 0.2069 0.6451 -0.1337 + 4129TIP3 H234407 2.240 6.116 8.320 -0.9398 0.8445 0.0129 + 4130TIP3 OH234408 4.244 1.855 9.467 0.1665 0.0899 -0.8802 + 4130TIP3 H134409 4.232 1.760 9.463 -3.4809 0.4525 -1.5701 + 4130TIP3 H234410 4.231 1.885 9.377 1.2770 1.2980 -0.6739 + 4131TIP3 OH234411 1.000 0.749 0.538 0.4167 -0.3368 -0.2103 + 4131TIP3 H134412 0.952 0.801 0.602 1.2313 0.0597 0.0960 + 4131TIP3 H234413 0.988 0.659 0.565 -0.2028 -0.2439 -0.1742 + 4132TIP3 OH234414 3.041 4.974 2.721 0.4957 -0.1632 0.6894 + 4132TIP3 H134415 2.959 4.997 2.766 -0.2439 -0.8760 -0.2456 + 4132TIP3 H234416 3.083 4.911 2.779 0.0503 -0.3052 0.8647 + 4133TIP3 OH234417 4.588 5.908 7.936 -0.2996 0.7171 -0.7222 + 4133TIP3 H134418 4.547 5.992 7.914 -2.3566 -0.1681 -0.4104 + 4133TIP3 H234419 4.612 5.917 8.028 0.7883 1.4389 -1.0501 + 4134TIP3 OH234420 0.798 3.597 8.154 0.0020 -0.5042 0.1458 + 4134TIP3 H134421 0.776 3.525 8.095 -0.5865 -0.3797 0.2027 + 4134TIP3 H234422 0.880 3.570 8.196 -0.8065 -1.6795 1.0271 + 4135TIP3 OH234423 4.841 5.488 7.021 0.2325 0.2553 -0.5355 + 4135TIP3 H134424 4.834 5.579 7.047 0.8881 0.7642 -2.0406 + 4135TIP3 H234425 4.837 5.489 6.925 -0.0514 -1.3173 -0.5735 + 4136TIP3 OH234426 7.450 0.104 7.942 0.9258 0.4682 0.1785 + 4136TIP3 H134427 7.460 0.143 7.855 1.0033 -1.0568 -0.5251 + 4136TIP3 H234428 7.490 0.018 7.934 -1.1846 -0.6519 1.0309 + 4137TIP3 OH234429 5.982 5.237 1.725 0.3575 -0.2964 -0.1483 + 4137TIP3 H134430 5.910 5.175 1.741 1.1379 -2.3172 -3.4565 + 4137TIP3 H234431 6.031 5.197 1.654 2.6100 2.8697 -0.5364 + 4138TIP3 OH234432 6.187 3.450 1.432 -0.5622 0.0921 -0.0213 + 4138TIP3 H134433 6.092 3.463 1.438 -0.3768 0.9775 1.5496 + 4138TIP3 H234434 6.201 3.363 1.468 -0.8713 -0.5412 -1.3768 + 4139TIP3 OH234435 0.866 0.027 8.855 -0.1737 -0.0490 -0.0979 + 4139TIP3 H134436 0.890 0.116 8.879 3.6825 -1.0348 0.3798 + 4139TIP3 H234437 0.905 0.015 8.768 1.1011 -1.7647 0.6462 + 4140TIP3 OH234438 1.082 2.294 1.722 -0.3535 -0.2949 -0.4079 + 4140TIP3 H134439 1.095 2.389 1.725 1.6376 -0.5447 0.1954 + 4140TIP3 H234440 1.091 2.266 1.813 -0.2203 -1.1370 -0.6749 + 4141TIP3 OH234441 1.891 4.759 2.426 -0.4027 0.5500 0.0573 + 4141TIP3 H134442 1.842 4.682 2.398 0.4808 0.1649 -0.4470 + 4141TIP3 H234443 1.833 4.833 2.408 -1.5560 -0.0381 1.2231 + 4142TIP3 OH234444 6.216 4.518 7.525 -0.2889 0.4351 -0.1085 + 4142TIP3 H134445 6.191 4.430 7.554 0.0073 -0.2605 -1.8281 + 4142TIP3 H234446 6.137 4.570 7.536 -0.3155 0.1231 1.4608 + 4143TIP3 OH234447 3.102 3.517 9.604 -0.7053 0.3496 -0.2461 + 4143TIP3 H134448 3.047 3.556 9.536 0.7305 0.8735 -1.1654 + 4143TIP3 H234449 3.101 3.423 9.584 -0.7570 0.4338 -0.6523 + 4144TIP3 OH234450 2.327 2.909 0.519 -0.2471 -0.2640 -0.2868 + 4144TIP3 H134451 2.352 2.869 0.602 1.8508 -2.2341 -1.7482 + 4144TIP3 H234452 2.232 2.894 0.513 -0.0213 -2.3877 0.6367 + 4145TIP3 OH234453 4.881 1.933 8.470 0.5945 0.9775 0.1423 + 4145TIP3 H134454 4.808 1.891 8.423 2.2323 -0.5715 -1.1559 + 4145TIP3 H234455 4.838 1.986 8.538 -1.6854 -1.0139 0.3938 + 4146TIP3 OH234456 3.778 6.086 6.663 -0.6225 -0.0378 0.0323 + 4146TIP3 H134457 3.734 6.168 6.641 -0.6377 0.5653 2.0788 + 4146TIP3 H234458 3.870 6.111 6.674 -0.4002 -0.5638 -0.5816 + 4147TIP3 OH234459 5.241 1.682 9.237 0.6487 -0.0697 -0.1081 + 4147TIP3 H134460 5.268 1.597 9.271 -0.1917 -0.2251 0.2025 + 4147TIP3 H234461 5.316 1.712 9.185 1.4012 -0.4798 0.7067 + 4148TIP3 OH234462 0.182 2.588 0.296 0.4046 -0.6564 0.0384 + 4148TIP3 H134463 0.156 2.603 0.387 0.6071 -3.3875 0.6129 + 4148TIP3 H234464 0.278 2.590 0.298 0.4132 -0.9320 -0.0607 + 4149TIP3 OH234465 1.602 1.543 0.306 -0.1945 -0.1018 0.2486 + 4149TIP3 H134466 1.604 1.453 0.339 -0.3232 -0.1979 -0.0026 + 4149TIP3 H234467 1.662 1.543 0.231 -1.0236 -0.2584 -0.4377 + 4150TIP3 OH234468 3.284 2.282 2.724 -0.0772 0.6734 -0.4511 + 4150TIP3 H134469 3.263 2.278 2.817 -1.7190 -0.0415 -0.8175 + 4150TIP3 H234470 3.293 2.376 2.706 0.9219 0.7864 0.5444 + 4151TIP3 OH234471 0.335 5.841 7.346 -0.4535 -0.0713 -0.2225 + 4151TIP3 H134472 0.282 5.902 7.295 -0.2306 -0.6146 -1.1375 + 4151TIP3 H234473 0.356 5.771 7.284 2.8307 0.9583 -0.4445 + 4152TIP3 OH234474 6.916 0.436 7.249 -0.6519 0.1664 0.1845 + 4152TIP3 H134475 6.845 0.447 7.311 0.8700 -0.1395 2.0759 + 4152TIP3 H234476 6.986 0.492 7.281 -0.0337 0.5262 -1.6615 + 4153TIP3 OH234477 6.979 5.354 2.574 0.2874 -0.4660 0.3203 + 4153TIP3 H134478 7.046 5.361 2.642 1.1556 -1.5714 -0.3924 + 4153TIP3 H234479 6.925 5.280 2.600 -1.8154 1.4625 1.8206 + 4154TIP3 OH234480 0.931 0.086 6.578 -0.4388 0.7235 -0.2511 + 4154TIP3 H134481 0.908 0.002 6.538 -0.2355 1.2464 -1.5378 + 4154TIP3 H234482 0.852 0.115 6.622 0.5305 -2.0183 3.8623 + 4155TIP3 OH234483 3.407 7.211 2.140 0.3149 0.1180 -0.0951 + 4155TIP3 H134484 3.428 7.304 2.141 0.1788 0.1436 0.4885 + 4155TIP3 H234485 3.396 7.187 2.232 1.4040 -0.7141 -0.1521 + 4156TIP3 OH234486 2.855 0.050 2.108 -0.4748 0.1586 0.0469 + 4156TIP3 H134487 2.828 0.034 2.199 0.7823 1.6478 0.7190 + 4156TIP3 H234488 2.807 0.129 2.082 0.9471 1.1268 0.2632 + 4157TIP3 OH234489 6.754 7.080 7.854 0.6091 -0.2324 -0.4784 + 4157TIP3 H134490 6.730 7.144 7.788 -0.2811 -0.4922 -0.4109 + 4157TIP3 H234491 6.715 6.998 7.825 -0.6334 -0.1524 0.8381 + 4158TIP3 OH234492 2.117 0.442 2.311 0.1729 0.2686 0.2381 + 4158TIP3 H134493 2.064 0.495 2.251 -0.5055 0.3839 0.9374 + 4158TIP3 H234494 2.184 0.502 2.343 0.1897 0.3562 0.0402 + 4159TIP3 OH234495 1.995 1.675 9.697 -0.5235 -0.1770 -0.1178 + 4159TIP3 H134496 2.045 1.743 9.742 -0.0632 -0.4602 -0.1943 + 4159TIP3 H234497 1.980 1.709 9.609 1.0215 -0.7967 -0.6456 + 4160TIP3 OH234498 3.105 4.052 0.544 -0.3869 -0.3090 -0.0918 + 4160TIP3 H134499 3.042 3.996 0.589 -0.4644 1.2263 1.8820 + 4160TIP3 H234500 3.088 4.140 0.578 -0.5253 1.0615 -3.3242 + 4161TIP3 OH234501 2.398 7.278 8.278 0.4639 -0.4729 -0.0187 + 4161TIP3 H134502 2.433 7.263 8.190 0.1487 0.0609 -0.2429 + 4161TIP3 H234503 2.402 7.373 8.289 0.2463 -0.5159 0.4362 + 4162TIP3 OH234504 1.242 4.195 9.523 -0.5502 0.0590 0.4991 + 4162TIP3 H134505 1.294 4.115 9.514 -1.4509 -0.6365 1.2618 + 4162TIP3 H234506 1.299 4.264 9.491 -0.5072 -1.1255 -2.2661 + 4163TIP3 OH234507 1.161 3.997 8.051 -0.4224 0.1965 -0.7349 + 4163TIP3 H134508 1.098 3.930 8.026 -0.5190 0.0052 -0.0014 + 4163TIP3 H234509 1.204 3.961 8.129 0.7837 0.2031 -1.3759 + 4164TIP3 OH234510 6.976 1.233 6.940 -0.3870 -0.5008 -0.3111 + 4164TIP3 H134511 7.049 1.183 6.977 -2.0275 -3.0736 -0.2959 + 4164TIP3 H234512 6.962 1.195 6.854 -1.3670 0.3192 -0.5288 + 4165TIP3 OH234513 3.506 3.758 7.275 0.3692 -0.2069 -0.2793 + 4165TIP3 H134514 3.521 3.836 7.328 -2.3960 0.7645 -0.7647 + 4165TIP3 H234515 3.540 3.782 7.188 0.2981 0.1347 -0.2161 + 4166TIP3 OH234516 6.616 2.569 9.987 0.0551 0.2432 0.9181 + 4166TIP3 H134517 6.709 2.568 9.968 -0.1948 -1.7175 -0.4974 + 4166TIP3 H234518 6.574 2.537 9.907 -1.8410 0.9100 1.5672 + 4167TIP3 OH234519 0.736 7.514 8.557 -0.4513 0.0793 0.2443 + 4167TIP3 H134520 0.665 7.571 8.586 -0.9580 0.7517 -2.1162 + 4167TIP3 H234521 0.710 7.426 8.586 -2.5457 0.2416 -0.9365 + 4168TIP3 OH234522 2.394 0.702 2.732 -0.3965 -0.1492 -0.3656 + 4168TIP3 H134523 2.437 0.618 2.716 0.3026 -0.2128 1.6379 + 4168TIP3 H234524 2.314 0.679 2.780 0.6828 0.3819 1.8117 + 4169TIP3 OH234525 1.934 2.578 0.935 -0.6603 0.3018 0.1212 + 4169TIP3 H134526 1.919 2.488 0.905 -1.8338 0.5962 -0.2067 + 4169TIP3 H234527 1.862 2.595 0.995 -0.7649 1.2211 -0.2548 + 4170TIP3 OH234528 6.568 1.287 6.896 -0.5190 0.1244 -0.6870 + 4170TIP3 H134529 6.637 1.220 6.901 1.5408 2.1080 -1.0938 + 4170TIP3 H234530 6.550 1.295 6.803 -1.5762 -0.6091 -0.5603 + 4171TIP3 OH234531 3.513 4.550 2.428 -0.0185 -0.1386 -0.2888 + 4171TIP3 H134532 3.557 4.603 2.495 -0.1537 1.0642 -1.1129 + 4171TIP3 H234533 3.550 4.463 2.439 -0.0326 0.0188 1.3440 + 4172TIP3 OH234534 2.713 1.669 8.294 -0.0362 0.3999 0.7292 + 4172TIP3 H134535 2.628 1.635 8.265 -0.1595 0.2740 1.2223 + 4172TIP3 H234536 2.762 1.591 8.319 -0.4957 0.5898 2.3342 + 4173TIP3 OH234537 3.175 3.044 1.764 -0.0521 0.5209 0.2520 + 4173TIP3 H134538 3.191 3.030 1.857 0.3029 -0.3926 0.0651 + 4173TIP3 H234539 3.118 3.121 1.761 -0.5076 0.2412 1.2475 + 4174TIP3 OH234540 6.162 6.921 9.135 -0.2747 -0.2016 -0.1881 + 4174TIP3 H134541 6.073 6.929 9.169 -1.0965 0.0543 -2.2578 + 4174TIP3 H234542 6.172 6.827 9.117 0.7059 -0.5875 1.9823 + 4175TIP3 OH234543 2.661 5.628 1.311 -0.1440 0.1497 0.3472 + 4175TIP3 H134544 2.608 5.682 1.252 0.8304 1.0879 0.2932 + 4175TIP3 H234545 2.716 5.691 1.358 0.3074 -0.7271 1.0213 + 4176TIP3 OH234546 1.490 4.993 8.577 0.5484 -0.2967 0.3577 + 4176TIP3 H134547 1.402 4.974 8.544 0.3813 1.6767 -0.4881 + 4176TIP3 H234548 1.549 4.949 8.517 0.1784 -2.1843 1.3010 + 4177TIP3 OH234549 6.134 0.166 9.378 0.3571 -0.1384 0.1402 + 4177TIP3 H134550 6.145 0.238 9.316 -1.6870 -0.3435 -0.5425 + 4177TIP3 H234551 6.140 0.087 9.325 -2.2030 -0.3010 -0.0404 + 4178TIP3 OH234552 5.526 5.131 7.287 0.0185 -0.2492 0.3910 + 4178TIP3 H134553 5.509 5.107 7.378 -1.4806 -1.6723 -0.2226 + 4178TIP3 H234554 5.544 5.048 7.244 -0.7991 0.2277 -0.9084 + 4179TIP3 OH234555 3.273 2.520 0.687 0.8495 0.2578 0.6594 + 4179TIP3 H134556 3.262 2.438 0.735 0.1447 -0.9725 -1.4785 + 4179TIP3 H234557 3.346 2.503 0.627 -0.5858 0.4602 -1.2106 + 4180TIP3 OH234558 0.081 5.137 9.772 -0.0801 -0.1228 -0.1935 + 4180TIP3 H134559 0.097 5.139 9.678 -1.0605 -1.0191 -0.3876 + 4180TIP3 H234560 0.137 5.067 9.805 5.8263 4.3589 1.0792 + 4181TIP3 OH234561 4.221 7.467 0.185 -0.1066 0.0075 -0.1149 + 4181TIP3 H134562 4.181 7.543 0.228 -1.2098 -0.2688 -0.6076 + 4181TIP3 H234563 4.149 7.428 0.135 0.6544 -0.8703 -0.5447 + 4182TIP3 OH234564 4.989 6.570 9.412 0.0925 0.0248 0.1815 + 4182TIP3 H134565 4.919 6.593 9.472 1.8649 0.3660 2.2440 + 4182TIP3 H234566 5.067 6.562 9.467 1.5269 -1.2266 -1.8632 + 4183TIP3 OH234567 1.829 3.811 9.492 -0.1560 -0.1922 0.3133 + 4183TIP3 H134568 1.904 3.814 9.552 0.4096 -1.6239 -0.2684 + 4183TIP3 H234569 1.854 3.870 9.421 -0.8714 1.5876 1.4785 + 4184TIP3 OH234570 0.514 1.398 2.473 0.1462 -1.1320 -0.4395 + 4184TIP3 H134571 0.465 1.480 2.483 1.8852 0.0572 -1.1058 + 4184TIP3 H234572 0.548 1.401 2.384 1.1583 -2.0347 -0.1079 + 4185TIP3 OH234573 5.312 3.823 1.770 -0.2998 -0.1843 0.0047 + 4185TIP3 H134574 5.325 3.914 1.744 0.7564 -1.0880 -3.1969 + 4185TIP3 H234575 5.398 3.793 1.799 0.2026 -0.9253 -2.0601 + 4186TIP3 OH234576 2.108 2.240 0.982 -0.2257 0.4938 0.6762 + 4186TIP3 H134577 2.082 2.170 1.042 1.8142 0.0361 1.1284 + 4186TIP3 H234578 2.110 2.318 1.037 1.1240 0.1717 1.1327 + 4187TIP3 OH234579 2.809 6.591 8.128 0.2581 -0.6940 0.0640 + 4187TIP3 H134580 2.771 6.611 8.043 0.2450 -0.6260 0.0857 + 4187TIP3 H234581 2.816 6.676 8.172 1.9496 -0.4772 -0.5555 + 4188TIP3 OH234582 4.076 4.552 1.973 -0.2965 -0.0905 0.1969 + 4188TIP3 H134583 4.056 4.499 1.896 -1.3333 1.4163 -0.6158 + 4188TIP3 H234584 4.172 4.561 1.972 -0.1434 -1.4871 0.0814 + 4189TIP3 OH234585 5.671 6.433 2.156 -0.5584 0.2711 -0.3847 + 4189TIP3 H134586 5.627 6.390 2.083 -0.6859 0.2270 -0.2823 + 4189TIP3 H234587 5.737 6.369 2.184 -2.6280 -1.1492 1.6445 + 4190TIP3 OH234588 7.172 4.727 7.905 0.0819 0.0588 0.2445 + 4190TIP3 H134589 7.144 4.817 7.918 0.1833 -0.1851 2.4894 + 4190TIP3 H234590 7.093 4.675 7.923 0.1153 -0.3329 -0.6818 + 4191TIP3 OH234591 2.201 6.137 7.958 0.3750 -0.3116 0.0066 + 4191TIP3 H134592 2.127 6.180 7.915 0.2569 -0.0023 0.5187 + 4191TIP3 H234593 2.261 6.208 7.979 0.6387 -0.5181 -0.0465 + 4192TIP3 OH234594 1.306 6.222 8.627 0.1940 0.3634 -0.2438 + 4192TIP3 H134595 1.300 6.269 8.710 -1.2995 0.0352 -0.1480 + 4192TIP3 H234596 1.399 6.197 8.621 0.5062 1.1483 0.8849 + 4193TIP3 OH234597 6.477 3.757 3.084 0.1935 0.1088 0.5266 + 4193TIP3 H134598 6.448 3.835 3.131 1.6152 1.1335 -0.2123 + 4193TIP3 H234599 6.479 3.688 3.151 -2.1025 0.3975 0.9668 + 4194TIP3 OH234600 3.143 3.190 9.835 0.2149 -0.5426 0.1208 + 4194TIP3 H134601 3.234 3.177 9.810 0.5520 -0.2439 1.1488 + 4194TIP3 H234602 3.095 3.187 9.753 1.1769 -0.4766 -0.4535 + 4195TIP3 OH234603 4.696 2.186 3.595 -0.7311 0.3557 -0.0569 + 4195TIP3 H134604 4.710 2.109 3.650 1.2231 1.1411 0.6484 + 4195TIP3 H234605 4.651 2.249 3.652 -1.0251 0.2535 -0.1756 + 4196TIP3 OH234606 5.314 7.477 1.502 -0.0531 -0.7865 0.0561 + 4196TIP3 H134607 5.392 7.441 1.545 -1.7622 -0.8500 3.4219 + 4196TIP3 H234608 5.248 7.409 1.511 -2.3871 1.5712 3.5681 + 4197TIP3 OH234609 4.665 3.682 1.786 0.2940 -0.2156 -0.3492 + 4197TIP3 H134610 4.639 3.773 1.780 0.2646 -0.2802 -1.6531 + 4197TIP3 H234611 4.583 3.633 1.791 0.3249 -0.1482 1.0175 + 4198TIP3 OH234612 5.731 7.129 8.327 -0.3213 -0.1922 -0.0147 + 4198TIP3 H134613 5.793 7.129 8.255 -0.3083 1.7563 -0.0403 + 4198TIP3 H234614 5.756 7.204 8.381 0.0253 -1.8950 2.3549 + 4199TIP3 OH234615 6.074 1.694 6.815 0.1002 0.8941 0.3143 + 4199TIP3 H134616 6.139 1.681 6.747 0.5375 -0.6334 0.9999 + 4199TIP3 H234617 6.010 1.624 6.802 0.8388 -0.1836 2.1933 + 4200TIP3 OH234618 5.972 3.706 8.842 0.4508 0.3945 -0.0617 + 4200TIP3 H134619 5.880 3.700 8.814 0.7770 0.5292 -1.2053 + 4200TIP3 H234620 5.983 3.632 8.902 0.0601 -0.7312 -1.3195 + 4201TIP3 OH234621 5.604 7.003 2.741 -0.1767 0.0130 -0.2510 + 4201TIP3 H134622 5.693 7.035 2.726 0.0598 -0.7528 -0.5336 + 4201TIP3 H234623 5.607 6.963 2.828 -0.5932 1.1407 0.3054 + 4202TIP3 OH234624 1.661 5.367 0.911 -1.0786 -0.3337 0.7723 + 4202TIP3 H134625 1.675 5.403 0.998 0.2044 1.0874 0.0179 + 4202TIP3 H234626 1.690 5.276 0.917 1.0986 0.3565 1.2902 + 4203TIP3 OH234627 4.018 3.679 2.000 -0.3439 -0.0187 0.0758 + 4203TIP3 H134628 3.971 3.759 2.025 -1.4547 -0.6546 0.0926 + 4203TIP3 H234629 3.990 3.661 1.911 -0.1282 -0.4073 0.0839 + 4204TIP3 OH234630 3.030 3.268 2.673 0.1952 -0.2421 -0.2742 + 4204TIP3 H134631 3.076 3.345 2.639 -0.5072 0.9127 1.2656 + 4204TIP3 H234632 3.097 3.200 2.676 0.6986 0.1140 -2.2230 + 4205TIP3 OH234633 6.785 2.968 7.711 -0.1110 -0.5558 -0.1124 + 4205TIP3 H134634 6.797 2.926 7.797 0.1799 1.0514 0.6771 + 4205TIP3 H234635 6.812 3.058 7.725 -2.0141 0.2741 -1.3856 + 4206TIP3 OH234636 5.897 1.170 0.294 -0.6086 0.4788 -0.1649 + 4206TIP3 H134637 5.814 1.207 0.265 -0.1595 0.2946 -1.7878 + 4206TIP3 H234638 5.962 1.237 0.274 -0.2027 0.0981 -0.1603 + 4207TIP3 OH234639 3.697 1.224 0.172 -0.1114 0.8407 0.0052 + 4207TIP3 H134640 3.668 1.261 0.088 -0.3082 0.8868 0.0919 + 4207TIP3 H234641 3.639 1.264 0.237 -2.6131 -2.0609 -0.2072 + 4208TIP3 OH234642 4.087 1.172 1.937 -0.3689 0.2890 -0.1312 + 4208TIP3 H134643 3.994 1.156 1.957 -0.3300 1.7865 1.5548 + 4208TIP3 H234644 4.133 1.101 1.982 -0.6297 0.2517 0.0821 + 4209TIP3 OH234645 2.300 5.549 9.304 -0.4014 0.3458 0.3269 + 4209TIP3 H134646 2.222 5.497 9.323 -0.0044 -1.0513 -1.5466 + 4209TIP3 H234647 2.372 5.486 9.309 0.5446 1.4635 1.3486 + 4210TIP3 OH234648 5.178 0.644 2.876 0.5806 0.8625 -0.3102 + 4210TIP3 H134649 5.196 0.574 2.939 -0.4363 0.1444 -0.7934 + 4210TIP3 H234650 5.119 0.604 2.812 0.4986 1.9847 -0.9609 + 4211TIP3 OH234651 0.409 3.085 7.244 -0.4194 -1.0055 0.7803 + 4211TIP3 H134652 0.320 3.080 7.278 -0.5853 -0.4863 0.4375 + 4211TIP3 H234653 0.459 3.126 7.314 -0.8858 0.6355 0.1976 + 4212TIP3 OH234654 6.659 1.415 0.444 0.8174 -0.0291 -0.2352 + 4212TIP3 H134655 6.747 1.434 0.413 1.6378 0.1911 2.0212 + 4212TIP3 H234656 6.610 1.496 0.428 0.3212 -0.8342 -3.4732 + 4213TIP3 OH234657 0.566 4.192 7.608 0.3652 -0.0198 -0.2837 + 4213TIP3 H134658 0.651 4.221 7.573 -0.1178 -0.3831 -1.8705 + 4213TIP3 H234659 0.530 4.269 7.651 0.0173 1.2216 -2.5942 + 4214TIP3 OH234660 3.295 4.822 9.488 -0.4095 -0.1987 -0.1769 + 4214TIP3 H134661 3.208 4.781 9.492 -0.8813 0.7701 -0.3808 + 4214TIP3 H234662 3.356 4.748 9.498 -1.2481 -0.8763 0.0868 + 4215TIP3 OH234663 4.287 4.928 8.835 -0.2144 0.5625 -0.4250 + 4215TIP3 H134664 4.281 4.942 8.930 -1.7920 1.2390 -0.5810 + 4215TIP3 H234665 4.229 4.854 8.818 1.3399 -0.6237 -0.6847 + 4216TIP3 OH234666 1.047 4.528 0.066 0.0396 0.4561 0.2934 + 4216TIP3 H134667 1.103 4.480 0.127 0.2875 2.1136 1.4060 + 4216TIP3 H234668 1.022 4.462 0.001 1.3723 -0.8779 1.0651 + 4217TIP3 OH234669 6.101 1.000 2.237 0.3911 -0.1719 -0.0966 + 4217TIP3 H134670 6.107 0.908 2.212 -0.1603 -1.0644 2.7126 + 4217TIP3 H234671 6.186 1.021 2.275 0.2618 0.2275 -0.0110 + 4218TIP3 OH234672 6.759 0.710 3.047 -0.8723 0.2481 0.0670 + 4218TIP3 H134673 6.830 0.660 3.007 -1.3068 -0.0052 -0.4129 + 4218TIP3 H234674 6.694 0.644 3.070 -1.6710 0.6244 -1.0321 + 4219TIP3 OH234675 3.422 4.992 1.736 -0.8452 0.2389 -0.2794 + 4219TIP3 H134676 3.513 5.020 1.748 -0.3520 -0.8525 -1.2622 + 4219TIP3 H234677 3.390 5.047 1.664 -0.3915 -0.5575 -1.1112 + 4220TIP3 OH234678 3.518 6.922 2.555 -0.1880 -0.3513 0.4732 + 4220TIP3 H134679 3.589 6.957 2.609 -0.3111 0.0903 0.3513 + 4220TIP3 H234680 3.458 6.995 2.543 0.5249 -0.0183 -1.4282 + 4221TIP3 OH234681 1.631 3.627 0.071 -0.8281 -0.1953 0.3427 + 4221TIP3 H134682 1.546 3.664 0.051 -0.7949 -0.3596 -0.1013 + 4221TIP3 H234683 1.625 3.602 0.164 -0.5306 1.8045 0.9534 + 4222TIP3 OH234684 3.949 2.429 9.355 0.3289 0.0917 -0.3056 + 4222TIP3 H134685 3.967 2.420 9.261 -0.4300 -0.2754 -0.4236 + 4222TIP3 H234686 4.035 2.442 9.394 0.9049 -1.9126 -0.8060 + 4223TIP3 OH234687 2.454 7.365 9.402 -0.7374 0.3103 0.1937 + 4223TIP3 H134688 2.369 7.338 9.367 -0.6234 1.3450 -0.9468 + 4223TIP3 H234689 2.442 7.457 9.424 -0.1771 0.2116 0.9540 + 4224TIP3 OH234690 3.093 3.369 7.323 0.2606 -0.6105 0.7561 + 4224TIP3 H134691 3.136 3.412 7.397 2.1164 -0.8573 -0.1095 + 4224TIP3 H234692 3.152 3.384 7.250 -0.0975 -2.7779 -0.0477 + 4225TIP3 OH234693 2.206 2.966 2.203 0.5615 -0.6757 0.0668 + 4225TIP3 H134694 2.168 2.880 2.221 -0.0642 -0.4049 0.0793 + 4225TIP3 H234695 2.134 3.016 2.164 0.1426 0.6488 2.3628 + 4226TIP3 OH234696 1.492 4.369 0.292 -0.2150 0.7641 0.2902 + 4226TIP3 H134697 1.444 4.349 0.211 -2.4023 -1.7177 2.0307 + 4226TIP3 H234698 1.469 4.459 0.313 -1.3084 0.7487 -0.7597 + 4227TIP3 OH234699 5.554 2.489 2.092 0.2025 0.0235 0.3636 + 4227TIP3 H134700 5.530 2.529 2.009 1.1204 0.0724 0.1029 + 4227TIP3 H234701 5.489 2.521 2.154 1.0930 2.2602 0.2406 + 4228TIP3 OH234702 0.788 2.748 2.517 0.1444 0.2192 -0.2514 + 4228TIP3 H134703 0.785 2.653 2.502 -0.6519 -0.1404 1.8797 + 4228TIP3 H234704 0.779 2.758 2.612 0.8055 2.4254 -0.3642 + 4229TIP3 OH234705 6.931 6.147 9.068 0.3345 -0.0740 0.4730 + 4229TIP3 H134706 6.844 6.150 9.029 0.4146 -1.3729 0.1364 + 4229TIP3 H234707 6.927 6.209 9.141 -0.9355 -0.2828 0.6042 + 4230TIP3 OH234708 6.976 1.688 9.754 -0.0341 0.0319 0.3574 + 4230TIP3 H134709 7.011 1.615 9.805 0.3703 0.3598 0.5595 + 4230TIP3 H234710 6.940 1.648 9.675 -1.7493 -0.6204 1.4357 + 4231TIP3 OH234711 6.560 5.372 0.680 -0.7090 0.6218 -0.4337 + 4231TIP3 H134712 6.490 5.323 0.723 -0.6388 0.5909 -0.3538 + 4231TIP3 H234713 6.539 5.367 0.587 0.0342 -0.7364 -0.5655 + 4232TIP3 OH234714 5.271 6.514 1.934 0.6943 0.3234 0.3944 + 4232TIP3 H134715 5.219 6.592 1.948 -0.1590 -0.6430 3.1502 + 4232TIP3 H234716 5.208 6.449 1.902 1.2394 0.4554 -1.0513 + 4233TIP3 OH234717 0.206 4.268 9.354 -0.0537 -0.1922 0.0185 + 4233TIP3 H134718 0.138 4.335 9.359 0.1039 -0.0368 0.0698 + 4233TIP3 H234719 0.188 4.210 9.428 -0.0625 -0.0905 0.0948 + 4234TIP3 OH234720 6.199 0.697 8.681 0.0304 -0.3857 0.0393 + 4234TIP3 H134721 6.170 0.788 8.669 -1.4356 -0.7096 0.9263 + 4234TIP3 H234722 6.221 0.668 8.592 -0.1399 0.6215 -0.3517 + 4235TIP3 OH234723 5.176 4.776 9.018 -0.0782 0.7335 -0.1195 + 4235TIP3 H134724 5.154 4.799 8.928 2.4484 -0.0581 -1.0249 + 4235TIP3 H234725 5.271 4.783 9.021 -0.0369 -0.1953 2.2477 + 4236TIP3 OH234726 5.577 5.324 9.749 -0.4262 -0.1391 -0.5984 + 4236TIP3 H134727 5.591 5.260 9.819 -0.8455 0.2284 -0.1726 + 4236TIP3 H234728 5.664 5.361 9.733 -0.8351 2.6925 2.5668 + 4237TIP3 OH234729 2.240 3.263 2.173 -0.7208 -0.2507 -0.3378 + 4237TIP3 H134730 2.265 3.272 2.082 0.5388 -0.1853 -0.0011 + 4237TIP3 H234731 2.305 3.313 2.222 -1.4583 -0.1552 0.5904 + 4238TIP3 OH234732 7.030 0.263 2.517 0.1166 0.1470 -0.6450 + 4238TIP3 H134733 6.989 0.345 2.490 -1.0489 -0.8524 -2.0302 + 4238TIP3 H234734 7.117 0.289 2.548 0.1247 1.7982 -1.9128 + 4239TIP3 OH234735 3.628 5.610 2.608 0.2047 -0.1707 0.2191 + 4239TIP3 H134736 3.582 5.565 2.678 -1.3326 -1.1343 -1.3097 + 4239TIP3 H234737 3.631 5.702 2.636 -1.1810 -0.3765 1.1600 + 4240TIP3 OH234738 2.149 4.085 0.604 -0.0129 0.0615 -0.2441 + 4240TIP3 H134739 2.181 3.995 0.605 1.4055 0.5224 1.4354 + 4240TIP3 H234740 2.227 4.139 0.591 -0.9924 1.0537 -2.4022 + 4241TIP3 OH234741 7.585 4.716 0.647 -0.0984 -0.3537 -0.1946 + 4241TIP3 H134742 7.661 4.663 0.671 0.4928 -0.4484 -2.1485 + 4241TIP3 H234743 7.540 4.665 0.580 -0.8065 0.5981 -0.4623 + 4242TIP3 OH234744 4.223 0.050 0.996 -0.0237 -0.2886 -0.2972 + 4242TIP3 H134745 4.256 -0.007 1.066 -0.2193 -0.4464 -0.3331 + 4242TIP3 H234746 4.283 0.124 0.996 -0.3549 -0.0113 0.4117 + 4243TIP3 OH234747 3.012 2.166 7.844 0.0334 -0.5917 0.0687 + 4243TIP3 H134748 3.063 2.233 7.889 -0.1083 -1.1495 1.0734 + 4243TIP3 H234749 2.922 2.199 7.848 0.0220 -0.6373 0.1841 + 4244TIP3 OH234750 3.515 3.778 1.483 -0.2785 -0.4213 0.0611 + 4244TIP3 H134751 3.443 3.756 1.423 -0.5741 -0.8460 0.5669 + 4244TIP3 H234752 3.473 3.820 1.558 0.0806 -0.0005 0.0339 + 4245TIP3 OH234753 4.399 3.722 8.203 -0.2700 -0.5487 0.2438 + 4245TIP3 H134754 4.417 3.791 8.139 -1.9772 1.6531 1.9832 + 4245TIP3 H234755 4.380 3.644 8.150 1.6071 0.2667 -1.7922 + 4246TIP3 OH234756 4.061 5.058 9.562 0.2300 0.7839 0.0704 + 4246TIP3 H134757 4.012 5.124 9.513 -0.4271 1.3642 1.4584 + 4246TIP3 H234758 4.109 5.108 9.628 -0.1993 -0.0977 1.0808 + 4247TIP3 OH234759 2.665 3.972 8.888 -0.6792 0.5185 -0.4030 + 4247TIP3 H134760 2.641 3.880 8.896 -0.2308 0.5317 1.8777 + 4247TIP3 H234761 2.756 3.976 8.918 -0.7510 1.7191 -0.3046 + 4248TIP3 OH234762 5.272 5.838 0.664 0.1004 -0.4127 -0.6953 + 4248TIP3 H134763 5.264 5.906 0.731 0.4840 -0.3910 -0.6718 + 4248TIP3 H234764 5.219 5.871 0.591 -0.1451 -0.3371 -0.4824 + 4249TIP3 OH234765 0.668 0.697 8.970 0.0054 -0.5597 -0.0792 + 4249TIP3 H134766 0.701 0.692 9.060 -1.7026 -1.3382 0.5374 + 4249TIP3 H234767 0.643 0.789 8.959 0.3120 -0.4391 0.1976 + 4250TIP3 OH234768 6.880 4.742 9.934 -0.1513 0.3481 0.4716 + 4250TIP3 H134769 6.853 4.795 10.009 -1.5137 0.0875 0.1990 + 4250TIP3 H234770 6.826 4.774 9.861 -0.4799 -0.9096 0.1362 + 4251TIP3 OH234771 6.025 0.442 2.111 0.0155 -0.1750 -0.3251 + 4251TIP3 H134772 5.974 0.473 2.186 -1.0415 -0.3071 -0.9683 + 4251TIP3 H234773 6.009 0.507 2.042 0.7522 -0.2044 -0.5378 + 4252TIP3 OH234774 4.143 2.402 7.850 0.1630 -0.0930 -0.3166 + 4252TIP3 H134775 4.078 2.454 7.803 0.7502 0.3648 -0.6311 + 4252TIP3 H234776 4.224 2.451 7.842 0.5949 -0.7472 -0.0820 + 4253TIP3 OH234777 7.350 2.661 9.164 -0.1926 0.4220 -0.2718 + 4253TIP3 H134778 7.422 2.648 9.102 -0.5056 -0.9155 -0.3748 + 4253TIP3 H234779 7.293 2.586 9.151 0.6227 -0.8822 2.8459 + 4254TIP3 OH234780 3.202 5.162 1.552 0.2682 0.6780 -0.1633 + 4254TIP3 H134781 3.191 5.214 1.632 -0.7893 1.3572 -0.7305 + 4254TIP3 H234782 3.138 5.092 1.560 0.4463 0.5077 -0.2305 + 4255TIP3 OH234783 5.538 2.565 1.816 -0.1010 -0.1778 -0.2404 + 4255TIP3 H134784 5.539 2.533 1.726 -0.5447 -2.6005 0.5481 + 4255TIP3 H234785 5.604 2.634 1.818 -0.5514 0.3889 -2.5590 + 4256TIP3 OH234786 1.679 6.981 7.010 -0.2404 0.1827 0.1515 + 4256TIP3 H134787 1.597 7.029 7.004 -1.3930 -1.7383 -0.1212 + 4256TIP3 H234788 1.701 6.960 6.919 0.3947 0.4150 0.2472 + 4257TIP3 OH234789 4.875 2.440 2.671 -0.4305 0.1109 -0.6945 + 4257TIP3 H134790 4.908 2.483 2.750 -3.3672 0.8098 0.2984 + 4257TIP3 H234791 4.845 2.354 2.701 0.6365 -0.6086 -1.6037 + 4258TIP3 OH234792 2.994 1.924 8.203 0.4686 -0.2160 -0.3630 + 4258TIP3 H134793 2.964 1.904 8.114 -1.3009 0.0106 0.1300 + 4258TIP3 H234794 3.023 1.840 8.239 -1.0213 -0.7686 -0.3874 + 4259TIP3 OH234795 0.050 6.546 3.194 -1.1052 -0.1006 0.4304 + 4259TIP3 H134796 0.075 6.520 3.106 -0.7232 2.3511 -0.2535 + 4259TIP3 H234797 -0.045 6.555 3.191 -1.0282 0.6826 0.0288 + 4260TIP3 OH234798 7.371 6.673 1.039 -0.7174 -0.0108 -0.3182 + 4260TIP3 H134799 7.318 6.704 0.966 1.4124 0.4715 -1.7533 + 4260TIP3 H234800 7.349 6.580 1.047 -3.1341 0.5546 0.4360 + 4261TIP3 OH234801 3.549 5.386 2.791 -0.2403 -0.4261 -0.3576 + 4261TIP3 H134802 3.628 5.394 2.845 -0.3442 0.0912 -0.2670 + 4261TIP3 H234803 3.488 5.336 2.845 -0.5271 0.5275 0.2452 + 4262TIP3 OH234804 0.960 4.707 8.016 0.0731 0.4437 0.3751 + 4262TIP3 H134805 1.016 4.630 8.012 -0.5179 0.0113 0.2048 + 4262TIP3 H234806 0.874 4.673 8.041 -0.1802 1.0553 0.3634 + 4263TIP3 OH234807 6.267 5.814 8.754 -0.0825 0.2858 0.1444 + 4263TIP3 H134808 6.284 5.907 8.766 1.1517 0.1281 -0.2657 + 4263TIP3 H234809 6.293 5.796 8.663 1.1634 -0.7576 0.6801 + 4264TIP3 OH234810 2.509 7.491 2.330 0.3848 -0.1483 0.7819 + 4264TIP3 H134811 2.438 7.499 2.266 1.6648 0.2388 -0.6360 + 4264TIP3 H234812 2.470 7.521 2.413 -1.2865 -0.6150 0.1945 + 4265TIP3 OH234813 6.472 6.763 0.608 0.0081 -0.1401 0.7622 + 4265TIP3 H134814 6.469 6.731 0.698 -1.5663 -2.6199 -0.0469 + 4265TIP3 H234815 6.398 6.719 0.565 1.6735 -0.3386 -2.1419 + 4266TIP3 OH234816 6.647 2.471 8.166 0.3525 0.5678 0.1729 + 4266TIP3 H134817 6.672 2.525 8.241 0.6756 2.4922 -1.2429 + 4266TIP3 H234818 6.557 2.498 8.146 -0.0804 -0.6223 0.4270 + 4267TIP3 OH234819 4.192 7.180 6.882 0.0309 0.3210 0.3205 + 4267TIP3 H134820 4.258 7.210 6.819 0.2133 0.3241 0.5119 + 4267TIP3 H234821 4.177 7.256 6.938 -0.1310 0.3174 0.2819 + 4268TIP3 OH234822 1.950 2.382 1.466 -0.6749 0.5497 0.0147 + 4268TIP3 H134823 2.009 2.307 1.471 -1.0013 0.3596 2.1679 + 4268TIP3 H234824 2.007 2.457 1.449 -0.0858 0.1076 0.0051 + 4269TIP3 OH234825 6.015 6.430 9.228 0.1110 -0.0980 0.0226 + 4269TIP3 H134826 6.010 6.366 9.158 -0.8757 0.6896 -0.6520 + 4269TIP3 H234827 5.933 6.421 9.276 0.3218 0.0980 0.4322 + 4270TIP3 OH234828 3.045 3.013 2.459 -0.0240 0.3540 0.0563 + 4270TIP3 H134829 3.086 2.955 2.395 -0.8491 1.1237 -1.1925 + 4270TIP3 H234830 3.117 3.037 2.518 1.2737 1.3492 -1.8325 + 4271TIP3 OH234831 7.270 1.365 0.311 -0.4789 0.0845 0.4953 + 4271TIP3 H134832 7.356 1.332 0.282 -0.3767 1.4041 -0.8444 + 4271TIP3 H234833 7.279 1.376 0.405 0.0337 -1.9966 0.7474 + 4272TIP3 OH234834 6.682 2.364 2.612 0.3124 0.7073 0.3881 + 4272TIP3 H134835 6.715 2.319 2.690 1.7280 0.6338 -0.2215 + 4272TIP3 H234836 6.749 2.429 2.592 -0.0309 0.7363 -0.7621 + 4273TIP3 OH234837 1.616 3.046 2.492 -0.0695 -0.5934 0.1549 + 4273TIP3 H134838 1.690 3.024 2.436 -1.7506 -0.8808 -2.0945 + 4273TIP3 H234839 1.560 3.101 2.437 -1.1002 0.3805 2.0876 + 4274TIP3 OH234840 4.967 5.035 8.163 -0.3134 -0.1459 -0.6696 + 4274TIP3 H134841 4.883 5.030 8.210 1.3320 -0.1002 2.5045 + 4274TIP3 H234842 4.963 5.119 8.117 -0.8722 1.3621 1.9485 + 4275TIP3 OH234843 5.991 6.078 8.318 -0.3968 0.0039 0.2527 + 4275TIP3 H134844 6.070 6.076 8.372 -0.8483 -0.9892 0.9187 + 4275TIP3 H234845 5.978 5.986 8.292 -2.0817 -0.0990 1.3009 + 4276TIP3 OH234846 4.589 6.144 2.101 0.4909 -0.0689 0.1536 + 4276TIP3 H134847 4.627 6.203 2.166 2.4805 -0.3066 -0.7163 + 4276TIP3 H234848 4.628 6.059 2.122 2.0890 0.0660 -1.9755 + 4277TIP3 OH234849 7.148 4.059 9.261 -0.2726 -0.0032 -0.2294 + 4277TIP3 H134850 7.203 4.086 9.187 -0.8460 0.8456 -0.3642 + 4277TIP3 H234851 7.117 3.971 9.238 -0.0636 0.0647 -0.7754 + 4278TIP3 OH234852 6.481 3.866 1.479 0.4805 -0.4806 -0.5751 + 4278TIP3 H134853 6.483 3.860 1.384 -1.7983 -0.7261 -0.6625 + 4278TIP3 H234854 6.466 3.776 1.508 -1.6655 -0.0374 -0.1744 + 4279TIP3 OH234855 4.845 5.853 7.228 -0.0613 0.0505 0.7483 + 4279TIP3 H134856 4.901 5.785 7.265 0.4014 0.7968 1.4642 + 4279TIP3 H234857 4.874 5.862 7.138 1.1509 0.5938 1.1748 + 4280TIP3 OH234858 3.352 0.351 1.855 -0.0948 -0.1860 0.1432 + 4280TIP3 H134859 3.324 0.442 1.866 1.3316 0.2359 0.5326 + 4280TIP3 H234860 3.418 0.355 1.786 0.4563 -0.8170 0.6301 + 4281TIP3 OH234861 1.889 5.723 9.082 -0.0994 -0.1457 0.4723 + 4281TIP3 H134862 1.964 5.727 9.023 0.5711 1.5342 1.3861 + 4281TIP3 H234863 1.832 5.795 9.054 -1.0389 -0.9610 0.2412 + 4282TIP3 OH234864 0.724 3.363 0.954 -0.1217 0.2090 0.0335 + 4282TIP3 H134865 0.783 3.382 0.881 1.1165 -2.1381 0.3076 + 4282TIP3 H234866 0.680 3.446 0.972 1.4500 1.5002 -1.6670 + 4283TIP3 OH234867 4.110 0.114 2.708 0.4352 -0.5439 -0.2408 + 4283TIP3 H134868 4.178 0.047 2.709 2.5023 1.4308 -1.0723 + 4283TIP3 H234869 4.066 0.105 2.793 2.5337 -1.1361 0.8368 + 4284TIP3 OH234870 7.544 0.143 1.495 0.1131 -0.2795 -0.6737 + 4284TIP3 H134871 7.618 0.119 1.552 0.0407 0.2926 -0.3319 + 4284TIP3 H234872 7.512 0.060 1.462 0.7997 -0.5529 -0.6804 + 4285TIP3 OH234873 0.739 5.600 9.251 -0.4601 0.2615 0.0674 + 4285TIP3 H134874 0.806 5.545 9.210 0.7291 0.9159 1.0489 + 4285TIP3 H234875 0.660 5.547 9.251 0.1999 -0.7417 -0.6497 + 4286TIP3 OH234876 4.226 0.189 1.431 0.3566 -0.0576 -0.1629 + 4286TIP3 H134877 4.217 0.257 1.497 -1.3219 -2.6311 2.4845 + 4286TIP3 H234878 4.321 0.179 1.419 0.6559 2.7657 -0.8381 + 4287TIP3 OH234879 4.209 1.491 0.103 -0.1013 -0.3738 -0.0854 + 4287TIP3 H134880 4.212 1.397 0.087 -0.5461 -0.3381 -0.4170 + 4287TIP3 H234881 4.225 1.530 0.017 2.6724 -0.1066 0.4785 + 4288TIP3 OH234882 3.991 6.612 7.766 -0.2725 0.0794 -0.5133 + 4288TIP3 H134883 4.086 6.616 7.759 -0.2355 -1.0221 -0.9161 + 4288TIP3 H234884 3.974 6.525 7.802 -1.1603 -0.1500 -1.4369 + 4289TIP3 OH234885 2.137 6.481 8.596 -0.8681 -0.3306 -0.5601 + 4289TIP3 H134886 2.210 6.446 8.647 -0.9145 2.7651 1.9395 + 4289TIP3 H234887 2.179 6.526 8.523 -0.3126 0.4655 0.2320 + 4290TIP3 OH234888 4.586 1.923 2.622 -0.0018 0.4926 -0.4394 + 4290TIP3 H134889 4.531 1.999 2.640 -0.4146 0.4848 -1.5565 + 4290TIP3 H234890 4.665 1.938 2.672 -1.0798 0.4048 1.3766 + 4291TIP3 OH234891 6.415 7.447 9.350 -0.2807 -0.2580 -0.7070 + 4291TIP3 H134892 6.336 7.437 9.402 0.0600 0.7617 0.0330 + 4291TIP3 H234893 6.386 7.492 9.270 -0.2779 1.3070 0.1283 + 4292TIP3 OH234894 0.404 4.997 1.134 0.1035 0.3181 -0.1228 + 4292TIP3 H134895 0.435 5.086 1.155 -0.0239 -0.0864 1.9878 + 4292TIP3 H234896 0.324 4.987 1.186 -0.4389 -0.7032 -1.1153 + 4293TIP3 OH234897 4.814 2.884 7.073 -0.2996 0.0459 0.0759 + 4293TIP3 H134898 4.731 2.898 7.028 0.5992 4.2440 -0.6755 + 4293TIP3 H234899 4.863 2.825 7.016 -0.6941 2.0493 -2.4987 + 4294TIP3 OH234900 5.783 7.141 7.003 -0.4159 0.3130 0.5729 + 4294TIP3 H134901 5.833 7.089 6.939 0.9844 0.2132 1.6953 + 4294TIP3 H234902 5.712 7.083 7.030 0.2952 -0.5119 0.7468 + 4295TIP3 OH234903 7.155 0.531 1.816 0.0567 -0.4575 -0.3050 + 4295TIP3 H134904 7.182 0.501 1.903 0.0368 -0.7583 -0.3991 + 4295TIP3 H234905 7.061 0.512 1.812 0.3547 -1.9857 -0.9909 + 4296TIP3 OH234906 4.055 3.537 7.039 0.1332 0.1543 0.5732 + 4296TIP3 H134907 3.969 3.496 7.027 -0.6769 1.4278 1.7111 + 4296TIP3 H234908 4.052 3.575 7.127 0.6002 3.0856 -0.5598 + 4297TIP3 OH234909 0.260 3.971 8.500 -0.5867 0.9139 -0.4992 + 4297TIP3 H134910 0.265 4.051 8.448 -1.4233 0.9250 -0.5748 + 4297TIP3 H234911 0.316 3.909 8.454 -1.8934 0.6881 -1.8369 + 4298TIP3 OH234912 2.216 0.230 7.064 0.3836 -0.4212 0.0633 + 4298TIP3 H134913 2.152 0.288 7.106 0.4226 -0.3488 0.0227 + 4298TIP3 H234914 2.300 0.273 7.078 0.3478 -0.1569 -0.4903 + 4299TIP3 OH234915 6.687 6.373 1.727 0.6829 0.5506 0.4946 + 4299TIP3 H134916 6.623 6.399 1.661 0.9156 1.4811 0.6223 + 4299TIP3 H234917 6.771 6.377 1.682 0.5123 -3.3288 -0.4926 + 4300TIP3 OH234918 2.096 1.178 2.301 -0.1338 0.6125 -0.3007 + 4300TIP3 H134919 2.058 1.241 2.362 0.2766 1.3548 -0.8037 + 4300TIP3 H234920 2.081 1.093 2.342 -1.1505 0.9931 0.1462 + 4301TIP3 OH234921 3.599 1.319 9.627 -0.7873 -0.6068 -1.2285 + 4301TIP3 H134922 3.615 1.413 9.641 0.5616 -1.0192 0.3231 + 4301TIP3 H234923 3.542 1.316 9.550 -0.4596 1.4626 -1.6262 + 4302TIP3 OH234924 6.237 4.323 1.015 -0.2756 0.4430 0.1299 + 4302TIP3 H134925 6.192 4.253 0.968 1.2400 -0.5873 0.1365 + 4302TIP3 H234926 6.166 4.378 1.050 -1.7209 -2.5275 2.4170 + 4303TIP3 OH234927 6.813 4.057 9.253 0.6350 -0.1472 0.2894 + 4303TIP3 H134928 6.845 4.033 9.166 0.5387 -0.2462 0.2804 + 4303TIP3 H234929 6.785 4.148 9.244 -0.8519 -0.6245 -0.2061 + 4304TIP3 OH234930 1.101 4.492 7.904 0.1261 -0.1287 -0.2794 + 4304TIP3 H134931 1.166 4.425 7.923 0.7254 0.4216 -0.3625 + 4304TIP3 H234932 1.022 4.443 7.881 0.5183 -0.8019 -0.2096 + 4305TIP3 OH234933 3.162 1.018 6.709 -0.1015 -0.0422 0.0634 + 4305TIP3 H134934 3.247 1.058 6.731 0.2391 -1.6867 2.1003 + 4305TIP3 H234935 3.185 0.941 6.658 -0.2250 -1.2586 1.7913 + 4306TIP3 OH234936 0.410 2.071 2.088 -0.1020 1.4213 0.0449 + 4306TIP3 H134937 0.382 2.070 1.996 -0.0849 0.0127 0.0378 + 4306TIP3 H234938 0.398 2.162 2.115 0.9256 2.1178 -1.6540 + 4307TIP3 OH234939 6.395 6.856 7.200 0.1673 -0.3216 0.1471 + 4307TIP3 H134940 6.422 6.772 7.162 2.2054 0.8253 -1.1256 + 4307TIP3 H234941 6.433 6.856 7.288 -1.7481 -1.6036 1.0369 + 4308TIP3 OH234942 7.352 4.181 6.829 0.0596 0.4898 0.2983 + 4308TIP3 H134943 7.269 4.228 6.831 -0.6501 -0.2843 -3.2278 + 4308TIP3 H234944 7.328 4.091 6.804 1.9768 0.7003 -2.8288 + 4309TIP3 OH234945 7.521 1.874 8.563 0.5350 -0.3715 -0.3149 + 4309TIP3 H134946 7.463 1.921 8.504 0.4333 -0.2852 -0.1472 + 4309TIP3 H234947 7.546 1.939 8.630 -1.7036 -1.2012 1.4552 + 4310TIP3 OH234948 3.249 5.213 7.155 -0.0029 -1.0720 0.0005 + 4310TIP3 H134949 3.160 5.202 7.121 -0.7530 0.5574 1.2447 + 4310TIP3 H234950 3.290 5.127 7.144 -1.5730 -1.7373 -1.0299 + 4311TIP3 OH234951 7.078 4.943 9.664 0.5766 -0.3008 -0.5123 + 4311TIP3 H134952 7.035 4.996 9.731 -0.4925 -0.6531 -0.9094 + 4311TIP3 H234953 7.012 4.931 9.596 1.4546 -0.4589 -1.3553 + 4312TIP3 OH234954 2.408 4.743 1.597 0.0467 -0.6508 -0.4435 + 4312TIP3 H134955 2.439 4.770 1.510 -0.3561 0.0668 -0.3703 + 4312TIP3 H234956 2.425 4.819 1.653 -1.6386 -0.3042 -0.3616 + 4313TIP3 OH234957 6.272 2.556 6.836 -0.4318 0.7189 -0.2332 + 4313TIP3 H134958 6.185 2.553 6.796 0.4116 1.1308 -2.2103 + 4313TIP3 H234959 6.331 2.570 6.763 1.4455 -0.9555 0.8740 + 4314TIP3 OH234960 4.843 2.834 8.706 -0.1538 -0.4829 0.3867 + 4314TIP3 H134961 4.870 2.804 8.792 -1.9797 -1.9387 0.5266 + 4314TIP3 H234962 4.755 2.869 8.719 0.5289 1.7168 -0.4546 + 4315TIP3 OH234963 2.069 4.344 0.521 -0.0386 -0.1945 -0.0326 + 4315TIP3 H134964 2.049 4.252 0.539 -0.5214 -0.5274 -2.0418 + 4315TIP3 H234965 1.985 4.381 0.494 0.4334 0.4930 -0.5644 + 4316TIP3 OH234966 5.882 2.848 8.658 -0.1791 -0.0069 0.4708 + 4316TIP3 H134967 5.968 2.846 8.698 0.1312 -2.3631 -0.1647 + 4316TIP3 H234968 5.891 2.907 8.584 0.2338 1.5162 1.6896 + 4317TIP3 OH234969 2.286 3.996 8.571 0.3696 -0.1591 0.2791 + 4317TIP3 H134970 2.325 4.077 8.538 -1.8703 1.4265 1.2824 + 4317TIP3 H234971 2.361 3.941 8.592 2.0210 1.9900 0.3964 + 4318TIP3 OH234972 0.948 1.250 6.964 -0.0176 -0.6458 -0.0075 + 4318TIP3 H134973 0.885 1.202 6.911 0.1897 -0.7759 -0.1396 + 4318TIP3 H234974 1.033 1.232 6.923 -0.0421 0.6569 -0.7028 + 4319TIP3 OH234975 0.338 5.320 1.593 0.1378 -1.2635 -0.2886 + 4319TIP3 H134976 0.281 5.350 1.664 -0.2884 -1.6750 -0.4537 + 4319TIP3 H234977 0.383 5.399 1.564 -1.2665 -0.6813 -0.9810 + 4320TIP3 OH234978 1.029 5.118 7.217 -0.5252 0.6695 0.1488 + 4320TIP3 H134979 1.043 5.039 7.269 0.4155 -0.6713 -2.0013 + 4320TIP3 H234980 0.934 5.131 7.218 -0.8440 -1.3335 -0.5870 + 4321TIP3 OH234981 2.333 3.534 7.615 -0.1183 0.5289 -0.1854 + 4321TIP3 H134982 2.356 3.529 7.522 -0.0581 1.3731 -0.2282 + 4321TIP3 H234983 2.280 3.614 7.622 0.1187 0.6282 0.5561 + 4322TIP3 OH234984 3.225 1.055 9.603 0.2874 -0.0480 -0.5972 + 4322TIP3 H134985 3.287 1.028 9.536 0.9704 1.5880 -0.6697 + 4322TIP3 H234986 3.140 1.055 9.559 0.2212 -2.0582 -0.5662 + 4323TIP3 OH234987 2.108 2.289 8.240 0.2898 0.0988 0.5195 + 4323TIP3 H134988 2.139 2.200 8.258 -0.3941 0.0250 1.4211 + 4323TIP3 H234989 2.021 2.277 8.202 0.7948 0.3483 -0.7653 + 4324TIP3 OH234990 3.080 0.364 9.923 0.0549 -0.7250 -0.1326 + 4324TIP3 H134991 3.147 0.344 9.989 -0.9226 -1.0955 0.7893 + 4324TIP3 H234992 3.014 0.414 9.971 0.2901 0.8344 -1.3507 + 4325TIP3 OH234993 1.337 7.470 2.830 0.2602 -0.5689 -0.1637 + 4325TIP3 H134994 1.290 7.386 2.825 1.5227 -1.2796 -0.4325 + 4325TIP3 H234995 1.396 7.469 2.754 1.4450 -0.1592 0.7220 + 4326TIP3 OH234996 2.230 7.353 1.040 0.1858 0.3120 -0.4585 + 4326TIP3 H134997 2.178 7.420 0.994 1.4204 -0.3803 -3.0105 + 4326TIP3 H234998 2.295 7.403 1.089 -0.4846 1.0368 -0.2798 + 4327TIP3 OH234999 6.037 1.471 2.689 0.3443 -0.1868 -0.3630 + 4327TIP3 H135000 6.067 1.421 2.614 -0.6032 -3.3204 1.1487 + 4327TIP3 H235001 6.087 1.436 2.763 -1.2000 0.2394 0.9445 + 4328TIP3 OH235002 5.890 3.590 7.638 0.1788 -0.1221 0.1226 + 4328TIP3 H135003 5.828 3.654 7.602 1.9769 2.2607 1.0116 + 4328TIP3 H235004 5.834 3.523 7.676 -1.7993 -0.0346 -2.3309 + 4329TIP3 OH235005 4.324 7.304 6.683 -0.2403 -0.1750 0.1014 + 4329TIP3 H135006 4.280 7.388 6.692 0.6300 0.6874 -2.7464 + 4329TIP3 H235007 4.412 7.319 6.718 -0.0103 0.1749 -0.6253 + 4330TIP3 OH235008 0.035 1.442 8.931 0.2308 0.5269 -0.4104 + 4330TIP3 H135009 0.060 1.357 8.896 2.4492 1.3172 -0.9296 + 4330TIP3 H235010 0.013 1.494 8.854 0.9864 1.0393 -0.2881 + 4331TIP3 OH235011 1.759 4.509 1.550 -0.1064 -0.4367 0.3547 + 4331TIP3 H135012 1.811 4.487 1.628 -0.4470 -0.0662 0.6897 + 4331TIP3 H235013 1.692 4.440 1.546 -0.3588 -0.2089 0.6428 + 4332TIP3 OH235014 3.549 5.082 8.919 -0.5905 -0.2697 0.1263 + 4332TIP3 H135015 3.620 5.023 8.943 0.2463 0.5221 -0.3289 + 4332TIP3 H235016 3.535 5.067 8.826 0.6416 1.2273 -0.3576 + 4333TIP3 OH235017 4.901 4.069 8.545 -0.2134 0.0795 -0.4156 + 4333TIP3 H135018 4.853 4.151 8.533 0.3146 0.3285 -0.8957 + 4333TIP3 H235019 4.958 4.085 8.621 -2.1827 -0.8454 1.3519 + 4334TIP3 OH235020 1.432 6.405 2.679 -0.4589 -0.4505 -0.2504 + 4334TIP3 H135021 1.416 6.453 2.761 4.6622 3.5492 -1.0958 + 4334TIP3 H235022 1.485 6.330 2.704 -0.0534 0.0019 0.2707 + 4335TIP3 OH235023 1.510 3.189 0.636 0.1878 -0.6079 0.3068 + 4335TIP3 H135024 1.416 3.177 0.652 0.4662 0.8197 3.9493 + 4335TIP3 H235025 1.541 3.102 0.611 -1.8538 -1.3862 0.2410 + 4336TIP3 OH235026 2.344 4.455 1.803 -0.3432 -0.1967 -0.1600 + 4336TIP3 H135027 2.268 4.488 1.755 -0.8257 1.0742 1.4051 + 4336TIP3 H235028 2.308 4.419 1.884 0.5646 -1.2297 -0.1929 + 4337TIP3 OH235029 0.826 0.076 0.678 0.3402 -0.2571 0.2826 + 4337TIP3 H135030 0.854 0.114 0.761 -1.4844 0.1545 0.7637 + 4337TIP3 H235031 0.758 0.135 0.646 0.4595 -0.8360 -1.1246 + 4338TIP3 OH235032 5.872 7.037 2.695 -0.1127 -0.5939 0.6621 + 4338TIP3 H135033 5.885 6.984 2.774 -1.0103 -1.5994 0.1642 + 4338TIP3 H235034 5.959 7.040 2.655 1.3805 3.2622 3.5775 + 4339TIP3 OH235035 3.335 1.850 8.788 0.3676 0.5490 -0.2054 + 4339TIP3 H135036 3.279 1.922 8.819 -2.3429 -1.4229 -0.1334 + 4339TIP3 H235037 3.330 1.855 8.693 -3.4944 -1.9121 -0.3503 + 4340TIP3 OH235038 5.726 1.788 1.785 -0.3224 0.5607 0.7287 + 4340TIP3 H135039 5.797 1.846 1.814 0.4453 1.0750 -1.9272 + 4340TIP3 H235040 5.764 1.736 1.714 -2.8168 1.5867 -1.5491 + 4341TIP3 OH235041 7.345 0.745 0.047 -0.2485 -0.1566 -0.1453 + 4341TIP3 H135042 7.301 0.830 0.048 1.9633 1.0666 -0.2155 + 4341TIP3 H235043 7.350 0.722 -0.046 -3.0633 -1.6608 -0.0076 + 4342TIP3 OH235044 3.520 5.121 9.870 -0.8577 -0.7952 -0.1100 + 4342TIP3 H135045 3.480 5.203 9.841 0.7889 -0.0714 -0.4461 + 4342TIP3 H235046 3.562 5.086 9.792 1.1880 -0.2927 0.7079 + 4343TIP3 OH235047 5.500 0.436 1.341 -0.2807 0.0920 0.0906 + 4343TIP3 H135048 5.585 0.421 1.301 0.1066 0.4679 0.7602 + 4343TIP3 H235049 5.451 0.485 1.275 -0.0060 -0.1648 -0.3138 + 4344TIP3 OH235050 7.416 1.628 7.421 -0.3165 -0.6996 -0.4107 + 4344TIP3 H135051 7.481 1.558 7.421 0.2094 -0.2491 1.2484 + 4344TIP3 H235052 7.405 1.650 7.329 0.5137 -2.0315 -0.8595 + 4345TIP3 OH235053 4.227 1.094 6.813 -0.0638 -0.3051 0.0813 + 4345TIP3 H135054 4.241 1.006 6.850 -0.8015 -1.2140 -1.6609 + 4345TIP3 H235055 4.310 1.139 6.828 0.1829 -1.1317 1.4181 + 4346TIP3 OH235056 5.209 1.817 8.935 -0.2861 0.4234 0.3346 + 4346TIP3 H135057 5.128 1.821 8.987 0.0656 1.9475 0.8069 + 4346TIP3 H235058 5.279 1.827 8.999 0.2861 -0.6449 -0.1056 + 4347TIP3 OH235059 0.327 6.197 8.230 0.2189 -0.1522 0.2506 + 4347TIP3 H135060 0.356 6.276 8.277 0.6909 0.3461 -0.8291 + 4347TIP3 H235061 0.249 6.225 8.183 -0.9082 -0.9566 1.5952 + 4348TIP3 OH235062 7.017 2.398 1.735 -0.1814 0.0188 0.2631 + 4348TIP3 H135063 7.008 2.461 1.807 -0.2625 0.9826 -0.5727 + 4348TIP3 H235064 6.944 2.419 1.676 -0.4802 -1.1672 0.1894 + 4349TIP3 OH235065 4.779 0.113 2.581 0.1883 0.0474 -0.0037 + 4349TIP3 H135066 4.683 0.122 2.579 0.0761 -1.1772 -1.4114 + 4349TIP3 H235067 4.808 0.185 2.637 -1.3836 1.8782 -1.4054 + 4350TIP3 OH235068 6.082 4.244 8.649 -0.4322 -0.1111 -0.5158 + 4350TIP3 H135069 6.142 4.317 8.631 0.9284 -1.7637 -3.3590 + 4350TIP3 H235070 5.999 4.287 8.671 0.7222 2.2715 -0.4690 + 4351TIP3 OH235071 7.092 4.476 1.460 -0.2551 0.4515 -0.9619 + 4351TIP3 H135072 7.083 4.509 1.550 -0.3175 -1.5156 -0.1840 + 4351TIP3 H235073 7.003 4.452 1.435 -0.0504 -0.2455 -1.0290 + 4352TIP3 OH235074 7.079 4.305 8.907 -0.3927 0.3311 0.5840 + 4352TIP3 H135075 7.052 4.302 8.816 2.6180 0.0046 -0.4269 + 4352TIP3 H235076 7.082 4.398 8.929 -1.7991 0.3871 0.6314 + 4353TIP3 OH235077 0.212 5.982 9.108 0.0796 0.2196 -0.6049 + 4353TIP3 H135078 0.246 6.023 9.187 0.3108 0.2800 -0.7365 + 4353TIP3 H235079 0.248 5.894 9.109 0.7952 0.5034 -1.0980 + 4354TIP3 OH235080 3.872 0.813 2.121 -0.2272 -0.3347 0.1134 + 4354TIP3 H135081 3.820 0.750 2.170 0.9185 -1.9782 -0.7129 + 4354TIP3 H235082 3.912 0.763 2.051 1.9223 0.9705 0.2912 + 4355TIP3 OH235083 6.642 7.312 1.367 -0.0167 -1.0442 0.0976 + 4355TIP3 H135084 6.598 7.244 1.419 -2.4750 0.2842 -0.0740 + 4355TIP3 H235085 6.612 7.297 1.278 -3.4133 2.0322 0.4526 + 4356TIP3 OH235086 2.659 0.565 0.392 -0.0833 0.2254 -0.1047 + 4356TIP3 H135087 2.715 0.597 0.462 -0.1999 0.3170 -0.0534 + 4356TIP3 H235088 2.707 0.491 0.355 -0.2742 -0.1681 0.4264 + 4357TIP3 OH235089 3.049 3.063 8.360 -0.0668 -0.3231 0.3343 + 4357TIP3 H135090 3.039 3.062 8.456 2.6364 0.2349 0.6948 + 4357TIP3 H235091 3.106 3.138 8.343 -3.2074 1.7482 -2.1158 + 4358TIP3 OH235092 2.586 6.704 8.408 -0.0573 0.0574 -0.4948 + 4358TIP3 H135093 2.646 6.742 8.473 -0.9789 1.3582 -0.3771 + 4358TIP3 H235094 2.621 6.616 8.392 0.9137 0.1747 0.8224 + 4359TIP3 OH235095 3.424 4.823 0.219 -0.1588 0.2533 -0.0653 + 4359TIP3 H135096 3.445 4.778 0.301 -1.7120 1.4128 1.0199 + 4359TIP3 H235097 3.431 4.916 0.240 0.2124 0.5751 -1.4944 + 4360TIP3 OH235098 0.137 6.797 9.525 0.4793 0.1299 0.2276 + 4360TIP3 H135099 0.114 6.765 9.612 0.4003 -1.0682 -0.2239 + 4360TIP3 H235100 0.054 6.821 9.485 0.5591 1.1558 0.6497 + 4361TIP3 OH235101 0.674 6.779 8.568 -0.1017 -0.0982 -0.0426 + 4361TIP3 H135102 0.734 6.853 8.582 1.0289 -1.2378 1.5354 + 4361TIP3 H235103 0.680 6.761 8.474 2.0995 -0.1446 0.0346 + 4362TIP3 OH235104 6.824 4.590 7.327 0.3620 -0.0624 0.3482 + 4362TIP3 H135105 6.794 4.504 7.296 -0.1184 0.2503 -0.0579 + 4362TIP3 H235106 6.826 4.582 7.422 -0.8340 -0.1442 0.3772 + 4363TIP3 OH235107 0.878 5.685 0.321 -0.0146 0.2034 -0.4503 + 4363TIP3 H135108 0.844 5.650 0.403 -0.8650 1.9550 0.0009 + 4363TIP3 H235109 0.814 5.751 0.295 0.2014 -0.3614 -2.5792 + 4364TIP3 OH235110 6.443 3.939 8.721 -0.1476 0.4068 -0.4444 + 4364TIP3 H135111 6.378 3.872 8.701 1.9822 -1.0887 -3.0489 + 4364TIP3 H235112 6.417 4.015 8.668 0.5826 -0.4645 -2.1159 + 4365TIP3 OH235113 5.966 0.685 8.876 -0.4621 -0.1006 0.5198 + 4365TIP3 H135114 5.876 0.660 8.853 0.5868 -3.6431 -0.3752 + 4365TIP3 H235115 6.019 0.647 8.807 1.7359 2.7190 0.5214 + 4366TIP3 OH235116 4.861 5.947 9.346 -0.1379 0.0420 -0.4227 + 4366TIP3 H135117 4.901 5.998 9.276 -2.2670 -0.2113 -1.9118 + 4366TIP3 H235118 4.910 5.865 9.348 0.9654 0.6878 -0.4938 + 4367TIP3 OH235119 5.896 5.738 7.862 0.1375 -0.1604 0.2545 + 4367TIP3 H135120 5.961 5.806 7.846 0.4040 -0.5027 -0.1423 + 4367TIP3 H235121 5.828 5.753 7.796 0.7914 -1.0116 -0.6543 + 4368TIP3 OH235122 5.729 0.391 9.841 -0.6890 0.5189 -0.2817 + 4368TIP3 H135123 5.818 0.377 9.809 0.2987 1.5354 1.7932 + 4368TIP3 H235124 5.678 0.318 9.805 0.9607 -0.0850 -1.5162 + 4369TIP3 OH235125 6.114 1.437 9.434 0.1125 0.1377 -0.5090 + 4369TIP3 H135126 6.142 1.367 9.492 0.6335 1.1764 0.5370 + 4369TIP3 H235127 6.130 1.517 9.483 -0.6318 0.9932 -1.6016 + 4370TIP3 OH235128 6.518 0.486 8.322 0.2818 -0.1713 0.1829 + 4370TIP3 H135129 6.557 0.573 8.325 -0.2756 0.2203 -2.1982 + 4370TIP3 H235130 6.585 0.429 8.360 1.7213 0.9655 -0.5265 + 4371TIP3 OH235131 7.308 1.325 9.817 0.0653 -0.5912 0.0537 + 4371TIP3 H135132 7.398 1.298 9.796 0.5284 0.5289 0.5123 + 4371TIP3 H235133 7.259 1.243 9.820 1.6210 -1.5428 2.4812 + 4372TIP3 OH235134 1.604 2.862 1.629 0.0158 0.3961 -0.2146 + 4372TIP3 H135135 1.660 2.785 1.634 -1.2113 -0.4776 2.8081 + 4372TIP3 H235136 1.663 2.934 1.611 2.1970 -0.5029 2.6241 + 4373TIP3 OH235137 2.651 4.559 1.870 0.5976 0.5729 0.3582 + 4373TIP3 H135138 2.634 4.501 1.943 -0.0553 0.1010 -0.1543 + 4373TIP3 H235139 2.565 4.575 1.831 0.5151 3.1323 1.3957 + 4374TIP3 OH235140 1.622 4.082 0.939 -0.0904 -0.3803 -0.4617 + 4374TIP3 H135141 1.645 4.092 0.847 -1.2913 -0.3227 -0.7710 + 4374TIP3 H235142 1.695 4.121 0.987 0.5213 -0.3721 -1.3892 + 4375TIP3 OH235143 6.383 1.351 2.506 0.0368 0.3619 0.0835 + 4375TIP3 H135144 6.325 1.314 2.573 0.3617 1.6397 1.1170 + 4375TIP3 H235145 6.434 1.277 2.474 -1.9519 -0.7669 -0.6689 + 4376TIP3 OH235146 1.784 3.465 8.004 0.3120 0.1358 -0.1138 + 4376TIP3 H135147 1.858 3.404 8.000 0.8951 0.6705 1.4535 + 4376TIP3 H235148 1.708 3.411 7.983 0.8514 -1.0837 0.8702 + 4377TIP3 OH235149 2.745 5.520 1.760 -0.0319 -0.5270 0.3272 + 4377TIP3 H135150 2.732 5.430 1.729 1.2581 -1.0990 1.3312 + 4377TIP3 H235151 2.812 5.512 1.828 1.4626 1.4420 -0.8159 + 4378TIP3 OH235152 7.476 4.199 2.693 0.1050 -0.1915 -0.6391 + 4378TIP3 H135153 7.535 4.136 2.734 0.3567 0.4423 -0.0106 + 4378TIP3 H235154 7.389 4.174 2.724 0.3065 0.3781 0.4315 + 4379TIP3 OH235155 0.067 5.415 7.767 -0.2453 0.0384 -0.6647 + 4379TIP3 H135156 0.119 5.338 7.791 -0.9224 -0.6103 -1.1853 + 4379TIP3 H235157 0.131 5.485 7.755 0.2805 -0.1219 0.9800 + 4380TIP3 OH235158 1.330 0.837 9.018 -0.4151 0.0166 -0.4990 + 4380TIP3 H135159 1.411 0.815 9.066 0.5189 1.5709 -1.3007 + 4380TIP3 H235160 1.297 0.914 9.063 0.0075 0.9764 -1.7890 + 4381TIP3 OH235161 6.454 2.722 7.716 -0.4425 -0.4009 -0.7698 + 4381TIP3 H135162 6.360 2.737 7.727 -0.6977 -1.0364 -1.9792 + 4381TIP3 H235163 6.487 2.801 7.673 -0.1486 0.4092 0.8624 + 4382TIP3 OH235164 1.352 2.894 8.478 0.0587 -0.3022 0.5668 + 4382TIP3 H135165 1.423 2.849 8.433 -0.7212 0.7045 -1.7981 + 4382TIP3 H235166 1.346 2.979 8.435 -0.1525 1.1737 3.2383 + 4383TIP3 OH235167 1.912 6.055 8.039 0.1890 0.1200 0.4774 + 4383TIP3 H135168 1.990 6.014 8.001 0.1521 -0.5912 1.1375 + 4383TIP3 H235169 1.881 6.115 7.971 0.7357 -0.3267 -0.1849 + 4384TIP3 OH235170 1.045 1.277 8.944 -0.4410 0.2308 0.3175 + 4384TIP3 H135171 0.988 1.270 8.868 -1.7355 0.1192 1.2775 + 4384TIP3 H235172 1.057 1.186 8.973 1.1734 0.1242 -0.5115 + 4385TIP3 OH235173 3.224 1.919 0.261 0.5590 -0.2704 0.1753 + 4385TIP3 H135174 3.247 1.922 0.354 1.5983 -0.7779 -0.0447 + 4385TIP3 H235175 3.132 1.893 0.260 -0.0028 1.5204 1.0982 + 4386TIP3 OH235176 7.475 4.231 9.119 -0.5302 0.4128 -0.2762 + 4386TIP3 H135177 7.443 4.196 9.202 -1.5093 2.6352 0.3634 + 4386TIP3 H235178 7.413 4.198 9.054 -1.5310 1.0643 0.3237 + 4387TIP3 OH235179 2.476 3.980 1.566 0.1955 0.1326 -0.4606 + 4387TIP3 H135180 2.411 3.928 1.614 1.6783 -2.2302 -0.8710 + 4387TIP3 H235181 2.512 4.038 1.632 -0.6931 -0.1643 0.3151 + 4388TIP3 OH235182 1.924 7.312 6.297 -0.0630 0.5629 -0.0045 + 4388TIP3 H135183 1.829 7.301 6.295 0.0049 -0.8109 1.5729 + 4388TIP3 H235184 1.945 7.320 6.390 1.4215 0.1951 -0.2829 + 4389TIP3 OH235185 1.470 1.259 1.416 -0.1627 0.4796 -0.4643 + 4389TIP3 H135186 1.531 1.275 1.488 1.5296 -0.5838 -1.5963 + 4389TIP3 H235187 1.448 1.346 1.383 -1.2086 1.0106 1.4574 + 4390TIP3 OH235188 2.381 2.324 2.879 -0.0571 -0.0206 -0.5546 + 4390TIP3 H135189 2.342 2.379 2.947 0.7269 -0.4422 0.2533 + 4390TIP3 H235190 2.432 2.385 2.825 0.2632 0.1413 -0.0691 + 4391TIP3 OH235191 6.590 7.487 7.359 -0.0155 0.7824 0.0080 + 4391TIP3 H135192 6.668 7.435 7.379 0.2548 0.7437 -1.0724 + 4391TIP3 H235193 6.623 7.561 7.307 -0.8668 -0.0784 -1.8387 + 4392TIP3 OH235194 7.393 1.119 1.070 -0.3429 -0.6060 -0.1285 + 4392TIP3 H135195 7.315 1.146 1.021 1.2250 1.6850 -1.6322 + 4392TIP3 H235196 7.419 1.037 1.030 -0.7073 -0.2070 -1.2332 + 4393TIP3 OH235197 4.901 3.235 0.322 0.4977 0.4279 -0.5038 + 4393TIP3 H135198 4.853 3.308 0.360 -0.4799 0.1891 -1.2356 + 4393TIP3 H235199 4.956 3.203 0.393 -1.1003 0.1349 0.6516 + 4394TIP3 OH235200 6.649 2.839 1.386 0.2678 0.0193 0.7312 + 4394TIP3 H135201 6.580 2.794 1.434 1.8365 -4.8907 -1.0084 + 4394TIP3 H235202 6.722 2.845 1.448 0.2937 -0.6064 0.7637 + 4395TIP3 OH235203 5.251 1.394 1.968 -0.4092 -0.1750 0.0910 + 4395TIP3 H135204 5.218 1.365 1.883 0.9886 -0.1841 -0.4907 + 4395TIP3 H235205 5.301 1.319 2.001 0.0643 0.2445 0.3458 + 4396TIP3 OH235206 4.456 3.698 2.107 -0.2031 0.1272 0.3157 + 4396TIP3 H135207 4.526 3.674 2.168 1.6699 1.4694 -1.1975 + 4396TIP3 H235208 4.376 3.683 2.157 1.1927 1.0380 3.0748 + 4397TIP3 OH235209 0.974 5.993 8.868 0.2182 0.0317 -0.1482 + 4397TIP3 H135210 1.001 6.085 8.864 0.4394 -0.0311 -0.1139 + 4397TIP3 H235211 0.897 5.994 8.925 0.4817 0.1391 0.2175 + 4398TIP3 OH235212 2.745 3.783 7.231 -0.3032 0.1130 0.0400 + 4398TIP3 H135213 2.753 3.876 7.253 1.9188 -0.5133 2.4199 + 4398TIP3 H235214 2.820 3.765 7.174 0.5569 -0.5849 1.3309 + 4399TIP3 OH235215 0.210 7.376 2.662 -0.3945 0.0597 -0.3842 + 4399TIP3 H135216 0.273 7.426 2.610 -0.1027 1.8726 1.5569 + 4399TIP3 H235217 0.256 7.358 2.744 -1.4148 -1.1640 -0.0541 + 4400TIP3 OH235218 0.987 0.023 8.569 0.0060 0.4353 0.5183 + 4400TIP3 H135219 0.898 0.009 8.538 0.3664 -0.2920 -0.2250 + 4400TIP3 H235220 1.024 -0.065 8.578 1.0789 0.7610 -0.4757 + 4401TIP3 OH235221 6.994 5.804 8.054 -0.5137 -0.0600 -0.3944 + 4401TIP3 H135222 6.986 5.889 8.011 2.2072 0.0680 -0.8523 + 4401TIP3 H235223 6.985 5.741 7.983 -0.7096 -0.0702 -0.3610 + 4402TIP3 OH235224 4.477 0.406 0.035 0.0762 0.0135 -0.3043 + 4402TIP3 H135225 4.543 0.358 -0.015 1.3150 -1.4285 2.5070 + 4402TIP3 H235226 4.409 0.342 0.054 0.1259 0.2504 0.7009 + 4403TIP3 OH235227 0.277 6.474 8.737 -0.7218 -0.0916 -0.4792 + 4403TIP3 H135228 0.193 6.430 8.727 -0.9800 0.1639 0.4607 + 4403TIP3 H235229 0.284 6.491 8.831 -0.2581 1.1457 -0.7270 + 4404TIP3 OH235230 0.985 3.309 7.360 0.0801 -0.2398 0.7677 + 4404TIP3 H135231 0.997 3.220 7.392 -1.1860 -0.1642 1.5030 + 4404TIP3 H235232 1.068 3.353 7.378 1.1167 -1.5315 -0.5861 + 4405TIP3 OH235233 5.770 6.210 7.437 0.1726 0.3148 0.5396 + 4405TIP3 H135234 5.719 6.279 7.479 -0.4362 0.2722 -0.1136 + 4405TIP3 H235235 5.790 6.244 7.350 1.3856 0.3834 0.8242 + 4406TIP3 OH235236 4.623 5.698 9.489 -0.0043 -0.0147 0.1342 + 4406TIP3 H135237 4.634 5.782 9.534 0.1505 -0.0174 0.0994 + 4406TIP3 H235238 4.705 5.684 9.443 0.1026 -0.3532 0.4204 + 4407TIP3 OH235239 4.827 6.156 1.448 -0.7750 0.6312 -0.3782 + 4407TIP3 H135240 4.749 6.101 1.446 -0.3867 0.0876 -1.2444 + 4407TIP3 H235241 4.859 6.149 1.538 -1.0266 -0.1277 -0.3434 + 4408TIP3 OH235242 4.543 3.825 6.639 -0.3745 -0.1417 0.4874 + 4408TIP3 H135243 4.590 3.908 6.633 0.2143 -0.4770 0.3122 + 4408TIP3 H235244 4.576 3.784 6.719 0.1350 -0.6765 0.0148 + 4409TIP3 OH235245 5.175 2.637 9.641 0.2426 0.3571 0.6319 + 4409TIP3 H135246 5.174 2.579 9.565 0.5450 0.7024 0.3575 + 4409TIP3 H235247 5.154 2.580 9.715 -3.7864 0.6364 -0.0803 + 4410TIP3 OH235248 6.891 3.537 2.027 -1.0436 -0.1626 0.2342 + 4410TIP3 H135249 6.797 3.538 2.045 -1.2026 0.5814 -0.5416 + 4410TIP3 H235250 6.920 3.626 2.047 -0.6616 -0.1715 -0.2457 + 4411TIP3 OH235251 4.070 5.212 9.905 -0.1357 0.4065 0.3369 + 4411TIP3 H135252 4.067 5.123 9.941 0.6846 1.3368 2.9816 + 4411TIP3 H235253 4.104 5.201 9.816 -0.1366 -1.9168 0.5600 + 4412TIP3 OH235254 6.325 0.023 1.457 -0.1089 0.1280 -0.0610 + 4412TIP3 H135255 6.256 0.011 1.391 0.5823 -0.6113 -0.6636 + 4412TIP3 H235256 6.407 0.019 1.408 0.4595 -1.2593 0.9343 + 4413TIP3 OH235257 1.420 6.388 7.047 -0.1110 0.2341 0.2969 + 4413TIP3 H135258 1.328 6.415 7.049 -0.2165 0.0201 -0.9385 + 4413TIP3 H235259 1.432 6.338 7.127 -0.4938 2.0490 1.5456 + 4414TIP3 OH235260 3.582 3.994 1.766 0.0173 0.2767 -0.2769 + 4414TIP3 H135261 3.521 4.050 1.719 1.3740 0.9096 -1.3568 + 4414TIP3 H235262 3.609 4.046 1.842 0.6544 0.7755 -0.8367 + 4415TIP3 OH235263 3.723 4.844 1.159 0.9406 -0.0677 0.3109 + 4415TIP3 H135264 3.643 4.853 1.210 1.4498 -1.1481 1.3567 + 4415TIP3 H235265 3.703 4.776 1.094 0.5909 0.6477 -0.3513 + 4416TIP3 OH235266 3.596 0.533 9.487 -0.1736 -0.1028 -0.1946 + 4416TIP3 H135267 3.586 0.629 9.486 -0.1613 -0.1053 -0.7407 + 4416TIP3 H235268 3.549 0.506 9.566 -0.7429 0.2959 -0.3831 + 4417TIP3 OH235269 0.491 2.801 7.633 1.0405 0.0614 0.3503 + 4417TIP3 H135270 0.485 2.896 7.648 1.5497 0.0053 0.9494 + 4417TIP3 H235271 0.412 2.765 7.673 1.7531 0.0496 1.8029 + 4418TIP3 OH235272 5.769 3.938 7.101 0.6225 0.3988 -0.7068 + 4418TIP3 H135273 5.731 3.970 7.019 -1.4765 0.9566 0.3970 + 4418TIP3 H235274 5.840 3.880 7.075 1.1379 1.9226 -2.8745 + 4419TIP3 OH235275 2.991 5.394 8.237 -0.6944 0.2366 -0.4868 + 4419TIP3 H135276 3.023 5.317 8.190 -0.7271 -1.0042 1.4026 + 4419TIP3 H235277 3.069 5.448 8.248 -0.2091 -0.5242 -0.0461 + 4420TIP3 OH235278 1.844 4.435 2.468 0.2243 0.3911 -0.2898 + 4420TIP3 H135279 1.898 4.383 2.527 -0.2973 -1.0302 -1.0202 + 4420TIP3 H235280 1.757 4.435 2.508 -0.0142 -0.1602 -0.8041 + 4421TIP3 OH235281 3.293 3.445 7.501 -0.0584 -0.2275 0.1044 + 4421TIP3 H135282 3.301 3.532 7.462 -0.3073 -0.8241 -1.3449 + 4421TIP3 H235283 3.382 3.410 7.502 -0.0814 -0.3039 -0.1989 + 4422TIP3 OH235284 1.642 7.292 0.396 -0.4941 -0.1065 -0.2829 + 4422TIP3 H135285 1.650 7.325 0.485 -0.2550 0.3621 -0.4709 + 4422TIP3 H235286 1.556 7.251 0.393 -0.5556 -0.0130 0.1254 + 4423TIP3 OH235287 2.707 4.534 1.394 0.2149 0.1449 0.3345 + 4423TIP3 H135288 2.646 4.572 1.331 1.1393 -0.5360 -1.0269 + 4423TIP3 H235289 2.651 4.500 1.464 -0.7386 2.3591 0.7201 + 4424TIP3 OH235290 7.298 1.084 1.655 -0.1326 0.0712 -0.6000 + 4424TIP3 H135291 7.334 1.087 1.566 1.3558 0.3011 -0.0067 + 4424TIP3 H235292 7.367 1.119 1.711 -1.3018 0.5817 0.5875 + 4425TIP3 OH235293 7.511 7.455 2.804 0.2640 0.2978 -0.0632 + 4425TIP3 H135294 7.586 7.507 2.833 -0.2821 0.8681 0.3451 + 4425TIP3 H235295 7.514 7.376 2.858 1.4431 -0.4042 -1.0913 + 4426TIP3 OH235296 1.592 6.051 1.378 -0.3432 0.7310 -0.3474 + 4426TIP3 H135297 1.496 6.046 1.373 -0.3255 0.6348 -0.5621 + 4426TIP3 H235298 1.622 5.966 1.348 -0.2693 -0.1955 2.1003 + 4427TIP3 OH235299 3.139 5.543 9.746 -0.4614 0.5075 0.3894 + 4427TIP3 H135300 3.224 5.581 9.724 0.0072 -0.0130 1.2502 + 4427TIP3 H235301 3.091 5.541 9.663 1.5985 -2.3378 -0.8984 + 4428TIP3 OH235302 4.079 6.597 0.810 0.8438 0.1235 -0.1973 + 4428TIP3 H135303 4.102 6.545 0.732 0.4107 0.7296 -0.7388 + 4428TIP3 H235304 3.985 6.614 0.801 1.0639 1.3973 -0.2754 + 4429TIP3 OH235305 2.135 0.224 8.813 0.0296 0.3740 0.4974 + 4429TIP3 H135306 2.063 0.242 8.753 0.0728 0.9479 0.6156 + 4429TIP3 H235307 2.214 0.244 8.763 0.0702 0.7378 0.7093 + 4430TIP3 OH235308 3.345 7.124 0.787 0.4547 -0.1203 0.2591 + 4430TIP3 H135309 3.311 7.148 0.701 4.3129 -0.9609 -1.6957 + 4430TIP3 H235310 3.307 7.038 0.804 0.9584 -0.7171 -1.4645 + 4431TIP3 OH235311 1.747 1.803 8.563 0.6845 0.1793 -0.2753 + 4431TIP3 H135312 1.748 1.708 8.552 -1.8128 0.1458 -0.5875 + 4431TIP3 H235313 1.684 1.835 8.498 0.6336 1.9527 0.5714 + 4432TIP3 OH235314 4.647 3.871 8.878 -0.3837 -0.2889 0.0807 + 4432TIP3 H135315 4.626 3.964 8.874 0.7939 -0.0563 -1.4541 + 4432TIP3 H235316 4.562 3.827 8.868 -0.6942 0.6370 -1.8270 + 4433TIP3 OH235317 6.012 3.066 1.164 0.2200 -0.4292 0.2482 + 4433TIP3 H135318 6.057 3.070 1.079 0.5470 -2.0301 0.3052 + 4433TIP3 H235319 5.944 3.133 1.159 0.2565 -0.4718 -1.2711 + 4434TIP3 OH235320 3.366 5.683 9.677 0.3002 -0.1448 0.4485 + 4434TIP3 H135321 3.453 5.643 9.670 0.2147 -0.5031 1.3287 + 4434TIP3 H235322 3.378 5.758 9.736 0.4156 1.0505 -1.0304 + 4435TIP3 OH235323 2.197 0.499 2.797 -0.5824 -0.6883 0.1083 + 4435TIP3 H135324 2.227 0.411 2.775 0.9353 -0.1429 -0.1124 + 4435TIP3 H235325 2.157 0.490 2.884 0.3044 -1.4490 0.4554 + 4436TIP3 OH235326 2.906 1.559 8.122 0.4310 -0.0936 0.6316 + 4436TIP3 H135327 2.859 1.621 8.178 -0.0105 -1.2171 1.5329 + 4436TIP3 H235328 2.990 1.602 8.105 -0.7724 1.8780 -0.8627 + 4437TIP3 OH235329 2.128 2.004 1.815 0.0399 0.0809 -0.3955 + 4437TIP3 H135330 2.218 1.977 1.799 -0.1837 -1.9280 1.4441 + 4437TIP3 H235331 2.111 2.069 1.746 2.9163 0.6808 -0.6793 + 4438TIP3 OH235332 1.040 4.370 8.221 -0.6897 -0.3898 0.1365 + 4438TIP3 H135333 0.957 4.401 8.186 -0.0734 0.7617 -0.3942 + 4438TIP3 H235334 1.097 4.363 8.144 0.0049 -0.1188 0.6173 + 4439TIP3 OH235335 0.859 5.330 8.657 0.0649 0.3639 -0.0317 + 4439TIP3 H135336 0.810 5.261 8.701 -1.5636 1.0294 -0.7281 + 4439TIP3 H235337 0.921 5.284 8.600 0.6378 -0.4884 1.2275 + 4440TIP3 OH235338 6.739 6.906 2.993 -0.1416 -0.0288 0.1459 + 4440TIP3 H135339 6.785 6.886 3.074 -2.3124 0.9476 1.7315 + 4440TIP3 H235340 6.710 6.821 2.959 -0.4948 -0.3494 1.2288 + 4441TIP3 OH235341 7.539 1.095 2.250 0.5139 -0.0852 -0.4457 + 4441TIP3 H135342 7.556 1.140 2.333 3.1094 0.6631 -1.2835 + 4441TIP3 H235343 7.577 1.008 2.263 -0.0167 -0.3270 -0.5113 + 4442TIP3 OH235344 3.052 1.759 7.477 0.6688 -0.2425 0.1417 + 4442TIP3 H135345 3.089 1.767 7.389 -0.3044 -1.9243 -0.4824 + 4442TIP3 H235346 2.990 1.831 7.483 -0.0543 -0.7232 -1.0208 + 4443TIP3 OH235347 6.926 0.287 7.890 0.0948 0.2988 -0.2582 + 4443TIP3 H135348 7.009 0.274 7.936 -1.3317 0.0780 2.4609 + 4443TIP3 H235349 6.909 0.203 7.846 0.4546 -0.2682 0.6732 + 4444TIP3 OH235350 1.070 0.820 8.704 -0.0476 0.2070 -0.3166 + 4444TIP3 H135351 1.107 0.746 8.655 -0.7827 -0.5466 0.2399 + 4444TIP3 H235352 1.109 0.814 8.791 -0.8697 -0.1248 0.0346 + 4445TIP3 OH235353 0.664 5.562 7.530 -0.4811 0.3657 -0.3752 + 4445TIP3 H135354 0.704 5.644 7.500 0.6057 -0.0535 -0.1082 + 4445TIP3 H235355 0.657 5.508 7.451 -1.6170 0.8580 -0.6389 + 4446TIP3 OH235356 3.359 0.747 2.278 -0.0101 0.4895 0.1405 + 4446TIP3 H135357 3.302 0.680 2.318 -1.0897 0.3077 -1.5660 + 4446TIP3 H235358 3.379 0.807 2.349 0.2254 -1.1309 1.5237 + 4447TIP3 OH235359 5.446 5.918 0.972 -0.2124 -0.1903 -0.7329 + 4447TIP3 H135360 5.491 5.949 1.050 -0.2152 -2.5194 0.2623 + 4447TIP3 H235361 5.356 5.947 0.983 -0.4755 -1.4476 0.7333 + 4448TIP3 OH235362 5.265 6.029 8.404 -0.2627 0.4816 -0.0155 + 4448TIP3 H135363 5.310 5.946 8.386 -1.0862 0.2261 -1.0033 + 4448TIP3 H235364 5.335 6.092 8.420 0.3733 -0.7350 2.4261 + 4449TIP3 OH235365 6.391 6.415 8.670 0.3632 0.4083 -0.3295 + 4449TIP3 H135366 6.475 6.431 8.713 -0.4954 0.0539 1.6077 + 4449TIP3 H235367 6.347 6.501 8.671 1.2278 0.9562 -2.7140 + 4450TIP3 OH235368 3.503 2.189 2.620 0.4261 0.7020 0.6570 + 4450TIP3 H135369 3.498 2.224 2.531 -0.8177 0.1560 0.4848 + 4450TIP3 H235370 3.422 2.219 2.662 1.6811 2.2425 2.1276 + 4451TIP3 OH235371 6.082 0.935 8.589 0.1729 -0.0742 -0.6195 + 4451TIP3 H135372 6.097 1.011 8.534 0.7369 0.5530 0.3795 + 4451TIP3 H235373 5.987 0.929 8.598 0.1454 0.7560 -0.3618 + 4452TIP3 OH235374 5.702 3.918 1.617 -0.2359 0.2338 -0.9083 + 4452TIP3 H135375 5.768 3.966 1.667 -0.8448 -0.5884 0.7390 + 4452TIP3 H235376 5.653 3.985 1.570 2.8009 0.8060 -3.6193 + 4453TIP3 OH235377 5.223 3.060 1.101 0.0909 0.4186 -0.3108 + 4453TIP3 H135378 5.168 2.982 1.111 1.7130 -0.5931 1.0987 + 4453TIP3 H235379 5.202 3.092 1.013 -1.2994 -1.0463 -0.5656 + 4454TIP3 OH235380 5.390 4.395 8.649 0.3934 -0.2262 -0.3818 + 4454TIP3 H135381 5.331 4.435 8.712 0.1314 -0.2479 -0.6102 + 4454TIP3 H235382 5.477 4.429 8.671 0.7444 -2.1917 1.6245 + 4455TIP3 OH235383 3.021 1.286 0.648 0.6460 0.5995 0.2287 + 4455TIP3 H135384 2.977 1.370 0.656 1.2092 0.9493 -0.3558 + 4455TIP3 H235385 3.024 1.253 0.738 -2.1794 -0.1637 0.1480 + 4456TIP3 OH235386 0.419 3.534 1.765 0.0507 0.6944 0.8607 + 4456TIP3 H135387 0.440 3.441 1.761 -0.1078 0.6943 -0.2722 + 4456TIP3 H235388 0.495 3.577 1.724 -0.0699 1.0374 0.9902 + 4457TIP3 OH235389 5.146 5.633 9.186 0.2993 0.1458 0.1405 + 4457TIP3 H135390 5.069 5.587 9.153 1.4670 -1.3086 -0.6749 + 4457TIP3 H235391 5.133 5.636 9.280 -0.9532 0.3065 -0.0201 + 4458TIP3 OH235392 1.480 5.655 1.495 0.0927 0.0954 0.0725 + 4458TIP3 H135393 1.553 5.697 1.448 -0.3436 1.0482 0.2349 + 4458TIP3 H235394 1.516 5.570 1.523 0.4991 -0.3271 -1.6074 + 4459TIP3 OH235395 4.091 5.437 9.412 0.1063 0.6161 0.0599 + 4459TIP3 H135396 4.170 5.450 9.464 0.8210 0.3660 -0.9501 + 4459TIP3 H235397 4.034 5.511 9.437 0.5732 0.6948 0.9229 + 4460TIP3 OH235398 3.833 3.343 9.319 -0.1571 0.8945 -0.0070 + 4460TIP3 H135399 3.872 3.393 9.390 0.5878 0.1726 0.1084 + 4460TIP3 H235400 3.755 3.303 9.357 2.1635 -2.5608 1.6235 + 4461TIP3 OH235401 7.538 4.376 7.014 0.1517 -0.0799 0.7806 + 4461TIP3 H135402 7.538 4.352 7.107 -1.2736 -0.6163 0.6741 + 4461TIP3 H235403 7.488 4.458 7.011 -1.5090 -1.0457 0.3177 + 4462TIP3 OH235404 3.293 2.819 7.974 -0.2308 0.2126 -0.0579 + 4462TIP3 H135405 3.377 2.862 7.992 0.7833 -0.7967 -2.0501 + 4462TIP3 H235406 3.313 2.756 7.905 -2.5719 -0.3255 -0.3108 + 4463TIP3 OH235407 0.205 7.333 7.450 0.5667 0.3454 -0.2009 + 4463TIP3 H135408 0.209 7.241 7.478 2.0651 0.7316 0.9889 + 4463TIP3 H235409 0.112 7.354 7.452 0.3204 -0.7178 1.0109 + 4464TIP3 OH235410 3.786 7.111 9.418 0.1719 -0.6467 0.2095 + 4464TIP3 H135411 3.749 7.197 9.397 -0.8582 -1.1149 0.0541 + 4464TIP3 H235412 3.799 7.069 9.333 0.2015 -0.8358 0.3078 + 4465TIP3 OH235413 1.622 5.407 2.252 -0.6294 0.4848 -0.0279 + 4465TIP3 H135414 1.677 5.339 2.291 -0.9836 -0.9335 -1.8363 + 4465TIP3 H235415 1.568 5.439 2.325 -0.5967 -1.3485 0.8602 + 4466TIP3 OH235416 0.435 2.185 0.490 -0.3842 0.2113 -0.1368 + 4466TIP3 H135417 0.463 2.148 0.406 -1.4082 -0.7846 -0.0741 + 4466TIP3 H235418 0.350 2.224 0.472 -0.4089 0.3901 0.3415 + 4467TIP3 OH235419 5.893 3.142 8.167 0.2224 0.2310 -0.0459 + 4467TIP3 H135420 5.891 3.076 8.237 -1.8528 1.5524 1.2344 + 4467TIP3 H235421 5.970 3.196 8.188 -1.3320 1.6939 2.3812 + 4468TIP3 OH235422 3.822 2.765 0.347 -0.0497 0.0295 0.3723 + 4468TIP3 H135423 3.774 2.824 0.290 1.1645 0.2557 -0.4503 + 4468TIP3 H235424 3.757 2.699 0.374 -1.0115 0.8115 0.0098 + 4469TIP3 OH235425 5.241 6.121 0.326 -0.0436 0.4048 0.5358 + 4469TIP3 H135426 5.293 6.057 0.277 1.3539 0.9420 1.2737 + 4469TIP3 H235427 5.291 6.202 0.319 -1.5265 1.3093 0.0707 + 4470TIP3 OH235428 1.173 2.247 2.245 0.3462 0.1812 -0.5488 + 4470TIP3 H135429 1.244 2.241 2.309 1.2092 -1.4050 -1.5781 + 4470TIP3 H235430 1.159 2.341 2.233 2.2686 0.5440 -0.2827 + 4471TIP3 OH235431 4.367 2.048 8.375 0.5294 0.1218 0.9099 + 4471TIP3 H135432 4.462 2.043 8.371 0.5774 0.5111 1.5177 + 4471TIP3 H235433 4.346 2.052 8.468 0.0605 2.2394 0.7856 + 4472TIP3 OH235434 0.202 5.908 8.740 -0.0614 0.7392 -0.5601 + 4472TIP3 H135435 0.253 5.977 8.783 -2.1545 0.8890 1.9892 + 4472TIP3 H235436 0.149 5.954 8.675 -0.0374 1.2518 -0.2232 + 4473TIP3 OH235437 7.058 2.082 2.780 -0.0530 -0.6476 -0.0128 + 4473TIP3 H135438 7.139 2.107 2.738 -0.2930 -0.7576 -0.5487 + 4473TIP3 H235439 7.084 2.051 2.867 0.2794 1.1000 0.5491 + 4474TIP3 OH235440 5.666 7.500 6.667 0.5512 0.4900 0.1651 + 4474TIP3 H135441 5.618 7.580 6.689 0.1816 0.4415 -0.4312 + 4474TIP3 H235442 5.756 7.517 6.693 -0.0387 0.0390 2.7104 + 4475TIP3 OH235443 1.849 6.202 8.805 -0.2025 0.5437 -0.0500 + 4475TIP3 H135444 1.758 6.172 8.795 -0.2701 0.5379 0.5219 + 4475TIP3 H235445 1.890 6.182 8.721 -0.4117 -0.6067 0.0948 + 4476TIP3 OH235446 6.136 5.594 7.332 0.6552 0.5633 -0.0629 + 4476TIP3 H135447 6.115 5.550 7.414 -0.3534 -2.0694 -1.6049 + 4476TIP3 H235448 6.167 5.524 7.274 0.3764 2.1348 -2.2304 + 4477TIP3 OH235449 1.880 1.345 9.113 0.0147 0.1131 0.8859 + 4477TIP3 H135450 1.967 1.317 9.141 -0.2142 -1.1816 0.3578 + 4477TIP3 H235451 1.892 1.379 9.025 0.0321 0.2249 0.9304 + 4478TIP3 OH235452 1.275 2.365 8.086 -0.0810 -0.3341 0.0448 + 4478TIP3 H135453 1.326 2.416 8.023 -0.0315 1.1380 1.2044 + 4478TIP3 H235454 1.319 2.281 8.091 -0.0239 -0.4468 -1.7711 + 4479TIP3 OH235455 3.328 5.233 2.884 0.0926 -0.8823 0.3492 + 4479TIP3 H135456 3.369 5.161 2.836 1.6110 -0.4045 0.8724 + 4479TIP3 H235457 3.283 5.190 2.957 0.9106 -1.3160 0.6057 + 4480TIP3 OH235458 4.680 2.905 6.662 0.3067 0.2918 0.2196 + 4480TIP3 H135459 4.608 2.847 6.635 1.2000 -1.7609 1.9248 + 4480TIP3 H235460 4.758 2.864 6.626 0.8300 1.3434 0.1318 + 4481TIP3 OH235461 0.819 0.383 9.178 0.1648 -0.5227 -0.0951 + 4481TIP3 H135462 0.894 0.328 9.203 0.5926 0.2211 0.2869 + 4481TIP3 H235463 0.744 0.342 9.222 0.5566 -0.5354 0.5714 + 4482TIP3 OH235464 5.128 6.003 0.023 0.3304 -0.2369 -0.7846 + 4482TIP3 H135465 5.150 5.910 0.013 -0.3497 -0.4733 -0.1588 + 4482TIP3 H235466 5.213 6.048 0.022 0.7153 -0.9366 -0.3585 + 4483TIP3 OH235467 0.268 1.535 9.166 -0.5289 -0.0462 0.2864 + 4483TIP3 H135468 0.299 1.616 9.127 0.5175 -0.6668 -0.2324 + 4483TIP3 H235469 0.208 1.498 9.102 1.0883 -0.9999 -0.7565 + 4484TIP3 OH235470 5.927 3.431 1.458 -0.4503 0.7809 -0.3948 + 4484TIP3 H135471 5.861 3.495 1.483 -1.9213 -0.4112 -1.1061 + 4484TIP3 H235472 5.904 3.351 1.506 0.5928 0.3917 -0.4987 + 4485TIP3 OH235473 2.361 1.812 8.579 -0.3143 -0.1737 0.0511 + 4485TIP3 H135474 2.433 1.817 8.517 -0.6261 -2.3684 -0.5633 + 4485TIP3 H235475 2.394 1.855 8.658 1.3607 -0.4342 -0.4780 + 4486TIP3 OH235476 0.282 4.270 1.251 0.2343 0.0766 -0.3187 + 4486TIP3 H135477 0.349 4.308 1.308 -0.5006 1.8171 -0.5678 + 4486TIP3 H235478 0.230 4.345 1.221 -0.8348 -1.0573 -1.4171 + 4487TIP3 OH235479 3.663 5.581 2.304 -0.0627 -0.4940 -0.2653 + 4487TIP3 H135480 3.693 5.504 2.257 -0.0288 -0.9237 0.4492 + 4487TIP3 H235481 3.694 5.569 2.394 0.6066 0.7201 -0.3105 + 4488TIP3 OH235482 2.675 0.266 8.718 -0.2471 -0.5089 0.1018 + 4488TIP3 H135483 2.607 0.309 8.771 -1.0054 -0.9766 -0.4714 + 4488TIP3 H235484 2.736 0.230 8.782 -2.2024 -2.8256 0.7976 + 4489TIP3 OH235485 1.235 0.607 9.755 0.2499 -0.1168 -0.1999 + 4489TIP3 H135486 1.320 0.621 9.798 0.7454 -0.6343 -0.9981 + 4489TIP3 H235487 1.209 0.519 9.783 1.1491 -0.9581 -1.8767 + 4490TIP3 OH235488 1.886 1.859 1.860 -0.4194 -0.1597 0.1742 + 4490TIP3 H135489 1.973 1.887 1.891 -0.3637 -0.4293 0.2682 + 4490TIP3 H235490 1.827 1.884 1.930 -0.4012 -0.0684 0.1566 + 4491TIP3 OH235491 6.255 6.781 1.263 -0.1674 0.1297 -0.6542 + 4491TIP3 H135492 6.290 6.703 1.221 0.4645 0.4297 -0.7089 + 4491TIP3 H235493 6.217 6.750 1.345 0.9190 -0.1220 -0.2219 + 4492TIP3 OH235494 3.135 4.152 9.242 0.1124 -0.4705 -0.6270 + 4492TIP3 H135495 3.111 4.102 9.164 1.0430 -0.9847 -0.5912 + 4492TIP3 H235496 3.205 4.211 9.213 0.2894 -0.4853 -0.2391 + 4493TIP3 OH235497 2.503 6.882 8.009 -0.4965 0.3261 -0.0808 + 4493TIP3 H135498 2.569 6.940 8.047 0.5975 -1.1440 0.3473 + 4493TIP3 H235499 2.445 6.940 7.959 1.2440 1.6271 -0.6545 + 4494TIP3 OH235500 6.973 6.452 2.414 0.3681 0.5168 0.4172 + 4494TIP3 H135501 7.017 6.536 2.401 1.4291 0.0377 0.8126 + 4494TIP3 H235502 6.894 6.458 2.361 1.2944 1.1080 -0.9379 + 4495TIP3 OH235503 3.172 5.138 0.131 0.3700 -0.0145 0.6431 + 4495TIP3 H135504 3.265 5.120 0.139 0.0887 -1.7550 0.4234 + 4495TIP3 H235505 3.164 5.189 0.051 1.1677 0.5311 0.8985 + 4496TIP3 OH235506 2.088 4.687 6.577 0.2703 -0.2915 0.2946 + 4496TIP3 H135507 2.068 4.756 6.640 -0.3941 0.8116 -1.0863 + 4496TIP3 H235508 2.032 4.614 6.604 -0.7572 0.5108 0.3852 + 4497TIP3 OH235509 3.084 5.019 9.599 0.7653 0.0675 0.3177 + 4497TIP3 H135510 3.099 4.964 9.522 -2.4261 1.0787 -1.1977 + 4497TIP3 H235511 3.117 5.105 9.574 -0.8705 0.5571 -0.2244 + 4498TIP3 OH235512 6.956 6.601 8.571 0.1637 0.0005 -0.4016 + 4498TIP3 H135513 6.963 6.523 8.516 0.9300 0.1464 -0.5274 + 4498TIP3 H235514 7.006 6.580 8.649 -2.0701 -0.7355 0.9107 + 4499TIP3 OH235515 4.607 0.118 1.130 0.0536 0.6397 0.9903 + 4499TIP3 H135516 4.653 0.050 1.179 0.2066 -0.0191 -0.0434 + 4499TIP3 H235517 4.596 0.082 1.042 2.2214 2.8448 -0.2952 + 4500TIP3 OH235518 2.376 2.693 1.574 -0.3249 0.5984 -0.2463 + 4500TIP3 H135519 2.405 2.773 1.531 -1.0196 2.0193 1.7692 + 4500TIP3 H235520 2.451 2.634 1.568 0.7266 1.9206 -0.5603 + 4501TIP3 OH235521 3.980 0.628 1.939 -0.4134 -0.2017 0.1771 + 4501TIP3 H135522 4.015 0.572 2.008 4.4500 0.2408 -1.5038 + 4501TIP3 H235523 3.965 0.569 1.865 -2.0524 -0.1624 0.4462 + 4502TIP3 OH235524 5.517 6.864 0.923 -0.0734 0.1250 -0.4515 + 4502TIP3 H135525 5.563 6.803 0.864 -1.1794 0.2437 -1.4724 + 4502TIP3 H235526 5.578 6.877 0.995 1.0908 -0.4930 -1.2772 + 4503TIP3 OH235527 4.689 6.108 0.130 -0.3200 0.4700 0.1565 + 4503TIP3 H135528 4.618 6.066 0.080 -1.0458 2.5358 -0.6646 + 4503TIP3 H235529 4.668 6.090 0.221 -2.1200 1.2709 -0.0471 + 4504TIP3 OH235530 6.032 4.736 9.763 -0.1166 0.2521 -0.4944 + 4504TIP3 H135531 5.996 4.796 9.829 -1.1952 1.4276 -2.0685 + 4504TIP3 H235532 6.120 4.715 9.795 -0.2606 1.5317 0.8456 + 4505TIP3 OH235533 4.290 4.909 7.096 -0.2727 0.3669 -0.3588 + 4505TIP3 H135534 4.366 4.935 7.043 1.5326 0.1817 1.9818 + 4505TIP3 H235535 4.221 4.971 7.071 0.8327 0.9901 -2.0499 + 4506TIP3 OH235536 6.700 2.101 9.693 0.2485 -0.7200 -0.1114 + 4506TIP3 H135537 6.653 2.036 9.640 2.1214 -1.7599 -0.6080 + 4506TIP3 H235538 6.668 2.186 9.661 0.4442 -1.3412 -2.0920 + 4507TIP3 OH235539 2.397 1.465 0.343 -0.1197 0.9085 -0.6987 + 4507TIP3 H135540 2.430 1.376 0.352 0.5451 1.0392 -1.6582 + 4507TIP3 H235541 2.347 1.481 0.423 0.4969 -0.0013 -0.1165 + 4508TIP3 OH235542 5.868 4.983 6.781 0.5213 0.6315 0.1085 + 4508TIP3 H135543 5.793 4.990 6.722 -0.5717 2.4351 1.5684 + 4508TIP3 H235544 5.903 4.896 6.766 -1.4939 -0.0409 -1.0806 + 4509TIP3 OH235545 5.195 4.099 3.183 -1.0433 0.4638 -0.6133 + 4509TIP3 H135546 5.127 4.164 3.162 -1.3643 0.4459 0.3350 + 4509TIP3 H235547 5.170 4.065 3.269 -0.1019 0.0876 -0.4786 + 4510TIP3 OH235548 1.655 0.591 8.479 -0.8304 -0.4312 0.1008 + 4510TIP3 H135549 1.589 0.527 8.455 -0.5630 -0.9661 0.7432 + 4510TIP3 H235550 1.715 0.593 8.404 -0.5405 -1.3402 0.3021 + 4511TIP3 OH235551 5.377 6.138 7.339 -0.3966 -0.5393 0.1476 + 4511TIP3 H135552 5.312 6.116 7.272 -2.6536 1.1295 1.6492 + 4511TIP3 H235553 5.339 6.106 7.421 0.8660 0.1560 1.0339 + 4512TIP3 OH235554 5.664 1.163 0.770 -0.0404 0.6267 0.0456 + 4512TIP3 H135555 5.611 1.098 0.816 2.5802 0.6366 3.5046 + 4512TIP3 H235556 5.614 1.245 0.780 -2.2885 -0.3063 -2.4313 + 4513TIP3 OH235557 1.072 0.261 7.643 -0.0997 1.0104 0.6491 + 4513TIP3 H135558 0.999 0.317 7.617 0.1998 0.9835 -0.2685 + 4513TIP3 H235559 1.150 0.308 7.616 0.1382 -0.3530 -1.2886 + 4514TIP3 OH235560 0.538 6.499 7.390 -0.6038 -0.1115 0.4544 + 4514TIP3 H135561 0.467 6.499 7.455 -0.8212 -2.1408 0.3034 + 4514TIP3 H235562 0.616 6.522 7.440 -1.3946 2.7980 0.5025 + 4515TIP3 OH235563 6.115 0.641 1.062 -0.6157 -0.5592 -0.1682 + 4515TIP3 H135564 6.079 0.621 0.975 0.3033 1.7242 -1.1454 + 4515TIP3 H235565 6.210 0.643 1.049 -0.5345 2.5735 0.1441 + 4516TIP3 OH235566 5.080 0.525 0.685 0.1897 -0.3332 0.1552 + 4516TIP3 H135567 5.009 0.483 0.733 1.9756 -0.4678 2.9111 + 4516TIP3 H235568 5.042 0.606 0.651 -0.8560 0.5967 3.2366 + 4517TIP3 OH235569 6.450 6.533 2.263 0.3219 -0.9364 0.5180 + 4517TIP3 H135570 6.489 6.497 2.184 0.7686 -1.1278 0.8207 + 4517TIP3 H235571 6.389 6.599 2.232 0.0172 -1.4592 -0.0151 + 4518TIP3 OH235572 4.820 3.338 2.026 -0.1427 0.3794 0.2137 + 4518TIP3 H135573 4.733 3.360 2.058 0.3134 -0.5441 2.2435 + 4518TIP3 H235574 4.825 3.243 2.032 1.3033 0.4786 1.0439 + 4519TIP3 OH235575 3.637 1.533 9.864 0.1010 0.0701 -0.9239 + 4519TIP3 H135576 3.714 1.562 9.913 -1.8827 0.0861 2.4883 + 4519TIP3 H235577 3.595 1.613 9.834 -0.2414 0.2577 0.0240 + 4520TIP3 OH235578 2.596 4.757 0.772 -0.2708 -0.0022 0.1444 + 4520TIP3 H135579 2.684 4.773 0.807 0.2466 1.6105 -1.7496 + 4520TIP3 H235580 2.592 4.662 0.762 0.9070 -0.1888 1.0844 + 4521TIP3 OH235581 1.394 4.596 9.982 -0.2088 0.0154 -0.2359 + 4521TIP3 H135582 1.435 4.552 9.908 0.9682 0.4735 0.1268 + 4521TIP3 H235583 1.463 4.602 10.048 -0.7583 1.1099 0.2717 + 4522TIP3 OH235584 2.976 2.803 8.310 0.3005 0.5146 -0.3696 + 4522TIP3 H135585 3.021 2.887 8.321 1.1328 0.2580 -1.6559 + 4522TIP3 H235586 2.883 2.824 8.323 0.5852 1.4334 0.3151 + 4523TIP3 OH235587 0.824 7.282 8.342 0.3903 -0.4108 0.1067 + 4523TIP3 H135588 0.889 7.318 8.401 1.4295 -1.8956 -0.0765 + 4523TIP3 H235589 0.870 7.212 8.295 -0.4582 0.5182 -2.2696 + 4524TIP3 OH235590 6.748 2.427 7.890 0.4418 0.0648 -0.0307 + 4524TIP3 H135591 6.830 2.473 7.871 1.0882 1.3033 4.4557 + 4524TIP3 H235592 6.713 2.472 7.967 -3.2737 -1.9492 -0.2954 + 4525TIP3 OH235593 0.647 6.366 7.924 0.5051 0.2368 0.4963 + 4525TIP3 H135594 0.691 6.355 7.840 0.5031 0.4375 0.4684 + 4525TIP3 H235595 0.618 6.278 7.948 0.0765 0.2517 0.0558 + 4526TIP3 OH235596 0.693 1.207 9.340 -0.3852 -0.2279 0.2202 + 4526TIP3 H135597 0.676 1.209 9.245 -0.7087 2.0507 0.2673 + 4526TIP3 H235598 0.777 1.163 9.348 -0.3875 -0.5476 -1.1062 + 4527TIP3 OH235599 3.452 7.333 8.348 -0.3961 0.6014 0.1887 + 4527TIP3 H135600 3.387 7.264 8.365 0.3038 -0.2420 -0.4654 + 4527TIP3 H235601 3.425 7.405 8.405 -2.3962 0.6055 -0.6474 + 4528TIP3 OH235602 5.885 6.659 2.195 -0.1366 0.2103 -0.3614 + 4528TIP3 H135603 5.956 6.612 2.239 0.3567 0.5882 -0.7520 + 4528TIP3 H235604 5.813 6.595 2.192 1.1627 -1.2966 -2.7325 + 4529TIP3 OH235605 6.181 1.773 1.914 0.0088 0.4151 -0.3606 + 4529TIP3 H135606 6.169 1.787 2.008 0.9867 0.4151 -0.2276 + 4529TIP3 H235607 6.107 1.717 1.889 1.4035 -2.2979 1.0522 + 4530TIP3 OH235608 4.663 4.604 1.715 -0.6684 0.2191 -0.3968 + 4530TIP3 H135609 4.673 4.693 1.680 2.4322 0.2392 0.2656 + 4530TIP3 H235610 4.707 4.606 1.800 2.4786 -2.5827 -1.6832 + 4531TIP3 OH235611 0.006 2.456 6.960 0.4911 -0.3724 0.3197 + 4531TIP3 H135612 -0.034 2.540 6.982 2.3779 0.1251 2.0871 + 4531TIP3 H235613 -0.026 2.437 6.872 -2.7718 0.4477 1.1763 + 4532TIP3 OH235614 6.109 7.145 1.605 -0.0721 -0.1488 -0.1690 + 4532TIP3 H135615 6.110 7.139 1.701 0.0883 -1.6509 -0.2441 + 4532TIP3 H235616 6.185 7.199 1.584 1.0145 -1.3489 0.4919 + 4533TIP3 OH235617 6.853 0.633 1.849 0.5682 0.1432 -0.4668 + 4533TIP3 H135618 6.801 0.558 1.878 3.2477 -2.1251 -1.0878 + 4533TIP3 H235619 6.879 0.611 1.759 4.7137 -0.2382 0.6344 + 4534TIP3 OH235620 1.011 1.882 2.055 -0.3679 -0.1970 0.1213 + 4534TIP3 H135621 1.100 1.903 2.082 0.6410 -2.5566 -1.1171 + 4534TIP3 H235622 0.983 1.957 2.003 1.8033 -0.4065 -1.4592 + 4535TIP3 OH235623 4.540 1.343 8.247 -0.0730 -0.0340 -0.0428 + 4535TIP3 H135624 4.499 1.298 8.174 -0.2661 1.1587 -0.6972 + 4535TIP3 H235625 4.628 1.307 8.252 0.2759 0.5780 -1.5088 + 4536TIP3 OH235626 7.477 7.065 3.254 -0.5896 0.3939 -0.2069 + 4536TIP3 H135627 7.424 7.079 3.176 0.6635 0.1938 -1.1272 + 4536TIP3 H235628 7.459 6.974 3.280 -0.8964 0.4126 -0.3622 + 4537TIP3 OH235629 4.378 2.623 7.050 0.4559 0.0650 -0.0452 + 4537TIP3 H135630 4.397 2.611 7.143 -2.2477 -0.4529 0.5475 + 4537TIP3 H235631 4.463 2.626 7.007 1.9103 2.7540 2.6806 + 4538TIP3 OH235632 1.546 7.514 0.159 0.4628 0.3957 -0.4168 + 4538TIP3 H135633 1.576 7.426 0.182 -0.3183 -0.1143 -1.2682 + 4538TIP3 H235634 1.563 7.566 0.238 3.1206 0.0727 -0.6882 + 4539TIP3 OH235635 6.471 0.449 8.058 -0.3225 -0.1385 -0.2382 + 4539TIP3 H135636 6.551 0.400 8.043 -1.9050 -2.5645 -1.4044 + 4539TIP3 H235637 6.472 0.469 8.151 0.7916 -1.7799 0.1416 + 4540TIP3 OH235638 7.525 3.380 1.011 -0.3642 -0.3946 -0.0754 + 4540TIP3 H135639 7.619 3.362 1.010 -0.5384 -1.5274 1.3169 + 4540TIP3 H235640 7.485 3.302 0.974 -0.8038 -0.2156 0.0166 + 4541TIP3 OH235641 2.744 4.848 1.722 -0.8575 -0.6409 0.5569 + 4541TIP3 H135642 2.705 4.763 1.743 -1.2810 -0.7598 -0.6556 + 4541TIP3 H235643 2.774 4.839 1.632 0.7145 -0.0683 0.9812 + 4542TIP3 OH235644 5.530 3.357 2.784 -0.1044 0.1745 0.4063 + 4542TIP3 H135645 5.585 3.375 2.708 1.4601 0.9816 1.6778 + 4542TIP3 H235646 5.484 3.439 2.800 -0.9599 -0.1970 -0.0363 + 4543TIP3 OH235647 4.507 3.706 7.782 -0.6868 -0.3036 0.4564 + 4543TIP3 H135648 4.512 3.773 7.850 -0.8000 -1.3426 1.5014 + 4543TIP3 H235649 4.574 3.642 7.806 0.1740 -0.0633 -1.1234 + 4544TIP3 OH235650 2.480 5.278 6.777 0.7396 -0.1968 0.0079 + 4544TIP3 H135651 2.541 5.233 6.719 0.6553 0.0161 -0.2450 + 4544TIP3 H235652 2.444 5.208 6.832 1.0618 -0.3502 0.0246 + 4545TIP3 OH235653 4.402 5.981 6.734 -0.3030 -0.0482 0.2095 + 4545TIP3 H135654 4.407 6.064 6.687 1.3998 -0.5015 -0.4604 + 4545TIP3 H235655 4.433 6.001 6.822 -2.3670 0.5421 0.8607 + 4546TIP3 OH235656 0.036 2.818 8.803 0.2793 0.4115 0.1094 + 4546TIP3 H135657 0.004 2.744 8.854 2.3445 -0.5045 0.1870 + 4546TIP3 H235658 0.076 2.779 8.725 0.1161 1.5501 -0.5703 + 4547TIP3 OH235659 0.463 7.498 6.713 -0.1435 -0.0899 0.2345 + 4547TIP3 H135660 0.370 7.489 6.731 -0.8495 -0.9549 -3.2177 + 4547TIP3 H235661 0.492 7.409 6.692 0.9201 0.4758 -0.8278 + 4548TIP3 OH235662 5.398 0.359 9.959 0.0012 0.4397 -0.2025 + 4548TIP3 H135663 5.444 0.330 10.038 0.2251 0.1726 -0.4244 + 4548TIP3 H235664 5.423 0.295 9.892 -2.0496 -0.7463 0.0759 + 4549TIP3 OH235665 0.449 3.754 7.889 0.2475 0.4715 -0.6081 + 4549TIP3 H135666 0.362 3.742 7.851 -0.0607 0.7789 -0.0163 + 4549TIP3 H235667 0.509 3.751 7.815 -0.0629 -1.6806 -0.8327 + 4550TIP3 OH235668 5.237 3.548 1.386 -0.4308 -0.1324 -0.0271 + 4550TIP3 H135669 5.253 3.460 1.352 -0.6036 -0.0072 -0.4330 + 4550TIP3 H235670 5.155 3.576 1.345 1.4111 1.6825 -2.9011 + 4551TIP3 OH235671 2.826 4.461 7.681 0.4507 0.3263 -0.0016 + 4551TIP3 H135672 2.765 4.493 7.615 0.0028 0.7745 0.6190 + 4551TIP3 H235673 2.903 4.433 7.631 0.1452 0.7177 -0.7026 + 4552TIP3 OH235674 6.834 6.919 7.465 -0.3432 0.0703 -0.1135 + 4552TIP3 H135675 6.841 6.824 7.461 1.5336 0.0785 1.3161 + 4552TIP3 H235676 6.828 6.947 7.374 -0.5446 -1.3888 -0.5695 + 4553TIP3 OH235677 6.107 7.166 1.230 -0.0228 -0.6475 -0.5651 + 4553TIP3 H135678 6.184 7.185 1.284 0.6566 -2.3631 -0.8436 + 4553TIP3 H235679 6.037 7.150 1.292 -0.7039 2.6098 -0.3063 + 4554TIP3 OH235680 3.931 6.221 9.301 0.2189 -0.0881 -0.1044 + 4554TIP3 H135681 4.015 6.175 9.300 0.7644 0.8784 -1.2290 + 4554TIP3 H235682 3.942 6.289 9.367 -0.8366 -1.8852 2.0959 + 4555TIP3 OH235683 4.067 2.864 9.763 -0.8126 -0.8279 -0.1651 + 4555TIP3 H135684 3.993 2.804 9.770 -1.6584 0.1360 -0.5242 + 4555TIP3 H235685 4.055 2.926 9.836 -0.3588 -0.6633 -0.2243 + 4556TIP3 OH235686 7.048 0.885 3.216 -0.1682 -1.1257 -0.0911 + 4556TIP3 H135687 7.029 0.963 3.163 -2.4025 0.0966 2.2437 + 4556TIP3 H235688 7.142 0.889 3.232 -0.3376 1.6817 0.7048 + 4557TIP3 OH235689 6.205 5.908 1.299 0.3425 -0.1651 0.2910 + 4557TIP3 H135690 6.271 5.879 1.361 -1.0317 -1.8641 1.0496 + 4557TIP3 H235691 6.184 5.830 1.247 -1.9371 -0.0889 0.9499 + 4558TIP3 OH235692 6.529 5.458 2.753 0.0486 0.7023 0.1771 + 4558TIP3 H135693 6.475 5.512 2.695 0.6657 2.0912 0.8619 + 4558TIP3 H235694 6.483 5.459 2.837 -1.4685 -2.2599 -0.4823 + 4559TIP3 OH235695 0.672 1.750 8.930 -0.1065 -0.1096 0.0877 + 4559TIP3 H135696 0.642 1.662 8.953 1.1844 -0.6486 -0.1994 + 4559TIP3 H235697 0.760 1.737 8.895 -0.0909 1.2453 -0.4510 + 4560TIP3 OH235698 0.703 2.267 1.577 -0.6035 0.6009 -0.1938 + 4560TIP3 H135699 0.665 2.287 1.662 1.2556 0.0823 0.8323 + 4560TIP3 H235700 0.700 2.349 1.529 -2.2085 0.7596 0.1211 + 4561TIP3 OH235701 7.082 2.950 1.216 0.1081 -0.0734 0.3922 + 4561TIP3 H135702 7.051 3.012 1.282 -1.6924 -0.8935 0.3906 + 4561TIP3 H235703 7.019 2.878 1.219 0.9521 -0.9378 -1.0439 + 4562TIP3 OH235704 3.325 0.673 8.967 -0.1818 -0.1771 0.1213 + 4562TIP3 H135705 3.239 0.675 9.007 -0.6232 1.5197 -0.8263 + 4562TIP3 H235706 3.371 0.602 9.013 -2.7662 -2.6964 -0.8445 + 4563TIP3 OH235707 0.601 3.783 0.824 -0.1397 0.0093 0.1621 + 4563TIP3 H135708 0.505 3.790 0.829 -0.1619 -0.9755 2.0656 + 4563TIP3 H235709 0.616 3.713 0.761 -0.7155 -0.2032 0.2513 + 4564TIP3 OH235710 1.408 6.463 9.375 -0.7077 0.1555 -0.3317 + 4564TIP3 H135711 1.445 6.384 9.336 -0.3134 0.3189 -0.2890 + 4564TIP3 H235712 1.339 6.431 9.433 -0.5364 -0.1590 -0.3005 + 4565TIP3 OH235713 2.972 2.378 0.976 -0.6528 0.7384 0.2586 + 4565TIP3 H135714 2.932 2.309 0.923 1.0101 -0.3984 0.4158 + 4565TIP3 H235715 2.957 2.458 0.926 -1.5473 0.1019 -0.5385 + 4566TIP3 OH235716 4.742 0.265 0.541 -0.2064 -0.3585 0.7209 + 4566TIP3 H135717 4.768 0.175 0.560 -3.8773 -2.3870 -2.3948 + 4566TIP3 H235718 4.670 0.282 0.602 -0.2009 0.0659 0.6105 + 4567TIP3 OH235719 1.283 3.014 9.441 0.2382 0.0464 0.3760 + 4567TIP3 H135720 1.224 2.988 9.370 -1.3898 -1.1587 2.0665 + 4567TIP3 H235721 1.290 3.109 9.433 0.5241 -0.1057 -1.6697 + 4568TIP3 OH235722 3.166 5.452 2.852 0.6893 0.5624 0.4936 + 4568TIP3 H135723 3.083 5.407 2.870 0.2244 1.4286 0.6313 + 4568TIP3 H235724 3.233 5.384 2.857 -0.2556 -0.7043 -2.1702 + 4569TIP3 OH235725 5.002 5.173 3.095 0.5070 0.2777 -0.5105 + 4569TIP3 H135726 5.035 5.194 3.182 -0.3111 0.1603 -0.1571 + 4569TIP3 H235727 4.950 5.249 3.069 0.1808 0.0265 -0.6024 + 4570TIP3 OH235728 3.935 7.197 7.379 -0.1628 -0.3568 0.3096 + 4570TIP3 H135729 4.002 7.177 7.315 -1.2816 -3.2461 -0.1041 + 4570TIP3 H235730 3.926 7.117 7.431 -0.5468 1.2797 2.9686 + 4571TIP3 OH235731 0.761 6.120 1.048 -0.7757 0.0986 0.5307 + 4571TIP3 H135732 0.673 6.119 1.011 -0.7757 -0.6211 0.5376 + 4571TIP3 H235733 0.777 6.029 1.076 1.6020 -0.9688 -3.4500 + 4572TIP3 OH235734 7.060 2.099 7.947 -0.1138 0.0800 -0.1012 + 4572TIP3 H135735 7.132 2.081 7.887 0.6291 -0.7139 1.0058 + 4572TIP3 H235736 6.993 2.034 7.926 -0.1721 0.2783 -0.5490 + 4573TIP3 OH235737 2.447 0.455 0.011 0.2451 0.1911 -0.2592 + 4573TIP3 H135738 2.445 0.520 0.082 -0.5998 0.4000 -0.4659 + 4573TIP3 H235739 2.456 0.506 -0.069 0.3584 0.0055 -0.3664 + 4574TIP3 OH235740 0.505 2.947 9.465 0.6943 -0.1595 -0.6023 + 4574TIP3 H135741 0.441 2.921 9.399 -0.7548 1.2460 0.1764 + 4574TIP3 H235742 0.510 2.873 9.525 -0.5639 -0.1192 -0.4277 + 4575TIP3 OH235743 6.944 6.286 7.531 0.5307 0.0712 0.0601 + 4575TIP3 H135744 6.982 6.213 7.581 1.0014 0.6546 0.5615 + 4575TIP3 H235745 7.013 6.312 7.469 0.5015 0.3403 0.1397 + 4576TIP3 OH235746 2.917 4.875 2.156 0.3057 0.0976 0.6574 + 4576TIP3 H135747 2.898 4.786 2.126 0.0481 -0.1608 1.5602 + 4576TIP3 H235748 3.012 4.881 2.151 0.2105 0.5641 -1.5598 + 4577TIP3 OH235749 4.877 3.132 2.591 0.4923 -0.4324 0.0080 + 4577TIP3 H135750 4.909 3.217 2.561 -0.4671 0.3720 1.1580 + 4577TIP3 H235751 4.818 3.103 2.522 1.1862 -0.3992 -0.6113 + 4578TIP3 OH235752 2.035 2.515 9.100 -1.0624 -0.3873 -0.2832 + 4578TIP3 H135753 2.105 2.561 9.054 0.8182 -0.2406 2.4514 + 4578TIP3 H235754 2.045 2.423 9.075 0.0553 -0.3412 -0.0595 + 4579TIP3 OH235755 3.221 2.863 6.993 0.1696 0.2104 -0.4568 + 4579TIP3 H135756 3.253 2.888 7.079 0.3542 -1.1554 -0.1115 + 4579TIP3 H235757 3.250 2.773 6.981 1.0497 0.6833 -2.3880 + 4580TIP3 OH235758 6.206 7.309 6.740 0.3759 0.2235 0.1916 + 4580TIP3 H135759 6.224 7.216 6.754 0.2989 0.1583 -0.1287 + 4580TIP3 H235760 6.225 7.350 6.824 0.3827 -0.0857 0.3426 + 4581TIP3 OH235761 2.219 7.422 7.527 -0.3481 0.2465 -0.2518 + 4581TIP3 H135762 2.156 7.413 7.456 -0.1710 0.0435 -0.3834 + 4581TIP3 H235763 2.296 7.373 7.498 -0.6317 -0.6775 0.5049 + 4582TIP3 OH235764 0.358 7.108 7.260 -0.7416 0.3958 -0.0587 + 4582TIP3 H135765 0.286 7.156 7.220 -0.6762 -0.0616 -0.7411 + 4582TIP3 H235766 0.381 7.041 7.196 1.0621 1.2431 -0.3665 + 4583TIP3 OH235767 7.462 0.163 1.174 -0.1975 0.1681 0.1376 + 4583TIP3 H135768 7.504 0.174 1.088 2.4084 0.2996 1.3478 + 4583TIP3 H235769 7.381 0.116 1.154 -0.0605 0.8429 -2.4671 + 4584TIP3 OH235770 5.381 0.028 0.853 -0.5262 0.6114 0.3724 + 4584TIP3 H135771 5.424 0.057 0.933 -0.3749 -0.4371 0.6902 + 4584TIP3 H235772 5.429 -0.051 0.827 -1.3173 0.2691 -0.0902 + 4585TIP3 OH235773 7.018 1.071 9.400 -0.7837 0.1960 -0.2229 + 4585TIP3 H135774 7.111 1.067 9.380 -0.6306 -0.8408 0.5579 + 4585TIP3 H235775 7.010 1.138 9.468 -0.4730 -0.2811 0.2944 + 4586TIP3 OH235776 2.408 5.699 2.472 -0.0778 -0.8814 -0.0656 + 4586TIP3 H135777 2.450 5.654 2.545 -1.6911 -2.2448 0.0957 + 4586TIP3 H235778 2.332 5.742 2.511 0.6176 0.7906 -0.4912 + 4587TIP3 OH235779 0.359 1.156 1.416 -0.3590 0.6342 0.4436 + 4587TIP3 H135780 0.272 1.158 1.375 -0.1220 2.8661 -0.1143 + 4587TIP3 H235781 0.362 1.072 1.462 -2.0817 -0.3206 -1.0353 + 4588TIP3 OH235782 1.338 0.080 2.580 -0.2919 -0.5668 0.0461 + 4588TIP3 H135783 1.431 0.099 2.572 0.3128 -2.0940 2.5357 + 4588TIP3 H235784 1.315 0.040 2.495 1.0243 0.7253 -0.9683 + 4589TIP3 OH235785 0.646 1.024 0.296 -0.6079 -0.5761 0.2336 + 4589TIP3 H135786 0.659 1.045 0.388 -0.5623 -0.1978 0.1413 + 4589TIP3 H235787 0.714 0.960 0.276 -2.2214 -2.7067 1.1416 + 4590TIP3 OH235788 6.182 5.866 2.241 0.2386 -0.4310 0.2700 + 4590TIP3 H135789 6.181 5.787 2.296 1.1570 -2.5898 -2.5690 + 4590TIP3 H235790 6.269 5.903 2.254 -0.4617 0.6861 2.2223 + 4591TIP3 OH235791 7.222 0.452 8.091 -0.0179 0.0310 0.3035 + 4591TIP3 H135792 7.218 0.546 8.105 1.7517 0.1896 -0.0337 + 4591TIP3 H235793 7.230 0.441 7.996 0.2081 -0.4256 0.3687 + 4592TIP3 OH235794 0.292 7.043 2.674 -0.1383 0.3276 -0.1009 + 4592TIP3 H135795 0.338 6.985 2.613 -0.8271 -1.6002 1.1231 + 4592TIP3 H235796 0.307 7.004 2.760 -1.1325 1.6504 0.7098 + 4593TIP3 OH235797 4.052 6.538 9.173 -0.3994 0.1033 -0.2945 + 4593TIP3 H135798 4.139 6.574 9.156 0.0584 0.5668 2.5499 + 4593TIP3 H235799 4.005 6.609 9.217 -1.5096 -0.8476 0.0926 + 4594TIP3 OH235800 6.844 7.336 9.860 0.0976 -0.5772 -0.7776 + 4594TIP3 H135801 6.929 7.343 9.903 0.5590 -0.5856 -1.6689 + 4594TIP3 H235802 6.804 7.257 9.896 -0.2176 0.2615 0.8123 + 4595TIP3 OH235803 0.381 4.860 1.516 0.2530 -0.0381 0.2481 + 4595TIP3 H135804 0.394 4.942 1.564 -1.0383 0.2724 0.1141 + 4595TIP3 H235805 0.349 4.798 1.582 1.5943 -0.5671 0.4294 + 4596TIP3 OH235806 7.488 3.492 7.426 -0.4765 0.8343 0.3210 + 4596TIP3 H135807 7.475 3.416 7.369 -0.1013 0.7514 0.3392 + 4596TIP3 H235808 7.499 3.566 7.365 1.4128 0.5164 0.2114 + 4597TIP3 OH235809 2.603 3.809 2.190 -0.1879 0.1911 0.1133 + 4597TIP3 H135810 2.661 3.880 2.219 -1.1431 0.5469 1.2624 + 4597TIP3 H235811 2.652 3.729 2.208 -0.5110 0.4225 2.3578 + 4598TIP3 OH235812 2.274 2.163 8.595 -0.3310 0.1159 0.1388 + 4598TIP3 H135813 2.181 2.174 8.617 -0.9164 0.7412 -2.3299 + 4598TIP3 H235814 2.319 2.169 8.679 -2.6746 -3.1221 1.8782 + 4599TIP3 OH235815 4.410 4.670 9.714 0.0922 -0.1730 0.1296 + 4599TIP3 H135816 4.463 4.674 9.793 1.4941 2.9823 -0.8185 + 4599TIP3 H235817 4.333 4.723 9.733 -0.6597 -1.2110 0.0687 + 4600TIP3 OH235818 7.211 6.335 2.305 0.5031 0.1952 0.1870 + 4600TIP3 H135819 7.206 6.423 2.267 0.0122 0.2379 0.3433 + 4600TIP3 H235820 7.126 6.322 2.347 0.3367 -0.6080 -0.3798 + 4601TIP3 OH235821 6.557 6.489 1.520 0.2159 -0.1599 0.5914 + 4601TIP3 H135822 6.595 6.550 1.456 -0.1877 1.1289 1.5429 + 4601TIP3 H235823 6.504 6.544 1.577 -1.4819 -1.6448 0.5207 + 4602TIP3 OH235824 7.589 4.760 8.797 -0.3240 -0.0932 -0.2940 + 4602TIP3 H135825 7.533 4.762 8.874 1.4465 -0.4116 1.0670 + 4602TIP3 H235826 7.579 4.847 8.758 -1.1379 0.1198 0.3575 + 4603TIP3 OH235827 6.387 6.062 1.982 -0.1988 -0.1716 -0.0955 + 4603TIP3 H135828 6.476 6.039 1.957 -0.6513 -3.2021 0.6243 + 4603TIP3 H235829 6.345 6.088 1.900 0.6913 -1.2966 -0.9481 + 4604TIP3 OH235830 0.166 2.933 1.468 0.0956 -0.7135 -0.0037 + 4604TIP3 H135831 0.254 2.961 1.495 -0.0825 1.7947 -1.6475 + 4604TIP3 H235832 0.179 2.894 1.382 -0.3735 -0.5843 -0.1332 + 4605TIP3 OH235833 7.484 2.492 9.635 -0.3430 -0.2676 0.4875 + 4605TIP3 H135834 7.555 2.428 9.644 0.6954 0.0966 -3.1412 + 4605TIP3 H235835 7.420 2.448 9.579 -0.9952 0.8456 0.3309 + 4606TIP3 OH235836 3.849 2.727 2.561 0.1519 0.0688 1.0665 + 4606TIP3 H135837 3.854 2.661 2.631 -0.4396 -1.1266 0.0180 + 4606TIP3 H235838 3.757 2.727 2.534 0.3158 0.7306 0.4889 + 4607TIP3 OH235839 2.766 1.789 9.039 0.4987 -0.3682 -0.4417 + 4607TIP3 H135840 2.782 1.701 9.071 1.0592 -0.4218 -0.8665 + 4607TIP3 H235841 2.761 1.780 8.943 0.1907 0.0008 -0.4660 + 4608TIP3 OH235842 4.695 6.448 2.049 0.1921 -0.4773 -0.3476 + 4608TIP3 H135843 4.646 6.452 2.132 1.5095 -0.3827 0.4534 + 4608TIP3 H235844 4.718 6.539 2.030 -0.7731 -0.4050 -1.2545 + 4609TIP3 OH235845 4.703 1.541 9.318 0.4817 -0.2273 0.1565 + 4609TIP3 H135846 4.759 1.464 9.308 -1.0204 -1.4142 0.4979 + 4609TIP3 H235847 4.702 1.581 9.231 -0.0231 -1.5624 -0.4967 + 4610TIP3 OH235848 6.833 2.163 7.669 -0.0653 -0.3241 -0.4701 + 4610TIP3 H135849 6.903 2.226 7.689 -1.1178 1.3816 -1.7804 + 4610TIP3 H235850 6.863 2.081 7.706 1.9212 0.6975 0.3531 + 4611TIP3 OH235851 7.214 2.946 7.488 0.1086 -0.4668 -0.1073 + 4611TIP3 H135852 7.161 2.886 7.436 0.4048 -1.5757 0.8133 + 4611TIP3 H235853 7.220 3.025 7.435 -0.6384 -1.0986 -1.1827 + 4612TIP3 OH235854 1.655 6.336 1.997 -0.0042 -0.4274 0.0997 + 4612TIP3 H135855 1.616 6.344 2.084 -2.4027 0.9899 -1.0007 + 4612TIP3 H235856 1.581 6.341 1.937 1.6173 -0.8690 -2.0639 + 4613TIP3 OH235857 0.774 5.793 7.406 0.3246 -0.5788 0.0956 + 4613TIP3 H135858 0.760 5.881 7.440 -1.7503 -0.2066 -1.4964 + 4613TIP3 H235859 0.862 5.795 7.369 0.3967 0.7649 0.2990 + 4614TIP3 OH235860 7.137 7.152 0.738 0.1286 0.1167 -0.2152 + 4614TIP3 H135861 7.204 7.100 0.783 1.9758 0.3329 -2.4645 + 4614TIP3 H235862 7.072 7.088 0.710 0.3374 -0.3904 0.4237 + 4615TIP3 OH235863 7.004 1.498 2.374 -0.3550 -0.3898 0.0549 + 4615TIP3 H135864 6.950 1.570 2.407 -2.3320 -1.2479 -1.1065 + 4615TIP3 H235865 6.941 1.428 2.356 1.2204 -1.6066 -0.9485 + 4616TIP3 OH235866 1.625 6.617 6.905 0.2618 0.5846 -0.3398 + 4616TIP3 H135867 1.566 6.631 6.980 -0.6278 0.4446 -0.9957 + 4616TIP3 H235868 1.648 6.705 6.876 0.9558 0.6410 0.3533 + 4617TIP3 OH235869 0.341 5.344 2.366 0.2671 -0.2102 -0.2135 + 4617TIP3 H135870 0.411 5.310 2.310 0.3230 -0.8590 0.2337 + 4617TIP3 H235871 0.371 5.431 2.392 0.9233 -0.4920 -0.0117 + 4618TIP3 OH235872 1.489 6.604 2.251 0.1467 0.2611 0.6509 + 4618TIP3 H135873 1.508 6.540 2.320 -1.2156 1.6244 2.3767 + 4618TIP3 H235874 1.499 6.689 2.294 -2.2776 1.1513 -0.3648 + 4619TIP3 OH235875 1.997 7.257 1.173 -0.5854 0.3184 -0.5736 + 4619TIP3 H135876 1.939 7.331 1.192 -0.8853 -0.2380 0.8981 + 4619TIP3 H235877 2.078 7.297 1.142 -1.2875 1.1804 -1.3402 + 4620TIP3 OH235878 6.786 6.752 8.431 0.4872 -0.7283 -0.4720 + 4620TIP3 H135879 6.836 6.693 8.486 1.3434 0.8563 0.5420 + 4620TIP3 H235880 6.755 6.821 8.490 -1.1139 -0.5342 -1.4618 + 4621TIP3 OH235881 3.826 4.855 1.732 -0.1698 0.1252 -0.1954 + 4621TIP3 H135882 3.782 4.940 1.732 2.6074 1.6967 -0.9521 + 4621TIP3 H235883 3.867 4.849 1.818 0.2068 -0.1165 -0.3871 + 4622TIP3 OH235884 3.210 1.448 2.637 -0.6923 0.2858 -0.0266 + 4622TIP3 H135885 3.124 1.407 2.636 0.1674 -1.5927 0.1065 + 4622TIP3 H235886 3.254 1.411 2.713 0.8743 -0.1657 -1.1121 + 4623TIP3 OH235887 6.860 1.160 9.200 0.1233 -0.1593 0.7501 + 4623TIP3 H135888 6.877 1.092 9.136 0.8753 0.7594 -0.0560 + 4623TIP3 H235889 6.917 1.138 9.274 -0.4237 -0.9790 0.9402 + 4624TIP3 OH235890 2.715 1.403 1.278 -0.6996 -0.4120 -0.3150 + 4624TIP3 H135891 2.687 1.353 1.355 -0.3879 -0.0763 0.0199 + 4624TIP3 H235892 2.704 1.494 1.303 -1.6961 -0.3042 -1.0886 + 4625TIP3 OH235893 3.030 5.792 2.404 0.1367 -0.2946 0.5948 + 4625TIP3 H135894 3.058 5.807 2.314 0.2217 1.0063 0.8134 + 4625TIP3 H235895 3.054 5.701 2.423 1.1868 -0.2114 -0.2983 + 4626TIP3 OH235896 6.407 2.356 2.543 0.3809 0.4428 0.0565 + 4626TIP3 H135897 6.385 2.272 2.584 0.2280 1.4517 2.1487 + 4626TIP3 H235898 6.495 2.375 2.576 -0.2106 1.8361 0.9098 + 4627TIP3 OH235899 0.384 5.560 0.840 -0.6806 0.0409 -0.1930 + 4627TIP3 H135900 0.294 5.584 0.862 -0.5599 -1.8717 3.0349 + 4627TIP3 H235901 0.380 5.467 0.819 0.6726 -0.5030 1.6486 + 4628TIP3 OH235902 1.215 5.090 9.899 1.0927 -0.1018 -0.5792 + 4628TIP3 H135903 1.162 5.023 9.855 -2.9771 2.1932 0.3313 + 4628TIP3 H235904 1.215 5.065 9.991 -1.3592 1.4600 -0.0521 + 4629TIP3 OH235905 4.405 4.081 2.555 0.0455 -0.1261 -0.2499 + 4629TIP3 H135906 4.401 4.164 2.603 1.2293 -0.6180 0.7674 + 4629TIP3 H235907 4.330 4.031 2.586 0.3284 -0.1076 0.4914 + 4630TIP3 OH235908 4.470 6.713 0.040 0.1180 0.3631 -0.4665 + 4630TIP3 H135909 4.493 6.785 0.099 -0.2028 0.5880 -0.6128 + 4630TIP3 H235910 4.406 6.751 -0.021 0.7624 0.2573 -1.2334 + 4631TIP3 OH235911 3.302 2.700 8.715 -0.1672 -0.0804 0.0868 + 4631TIP3 H135912 3.239 2.750 8.767 0.4298 1.0557 -0.2462 + 4631TIP3 H235913 3.253 2.674 8.637 -1.1720 -2.0887 1.3087 + 4632TIP3 OH235914 2.186 0.322 0.702 -0.2636 0.2442 0.2421 + 4632TIP3 H135915 2.159 0.411 0.725 -0.3524 -0.0718 1.4312 + 4632TIP3 H235916 2.159 0.311 0.611 0.1498 1.5839 -0.0560 + 4633TIP3 OH235917 6.854 1.014 1.977 0.0411 -0.3489 -0.2453 + 4633TIP3 H135918 6.918 1.000 1.908 -0.7259 3.0263 -1.8809 + 4633TIP3 H235919 6.895 1.078 2.035 -0.7072 -0.3946 0.3522 + 4634TIP3 OH235920 7.514 6.571 2.417 -0.2643 0.5322 -0.3476 + 4634TIP3 H135921 7.449 6.601 2.480 -1.9900 2.1958 -2.7588 + 4634TIP3 H235922 7.566 6.649 2.396 2.8234 -0.7859 1.6695 + 4635TIP3 OH235923 1.171 1.285 2.736 -0.7084 0.2158 -0.0812 + 4635TIP3 H135924 1.220 1.365 2.718 -1.8673 0.8092 -0.7858 + 4635TIP3 H235925 1.107 1.311 2.803 -1.4026 0.0331 -0.6523 + 4636TIP3 OH235926 1.035 0.886 2.166 0.2442 0.4308 0.8342 + 4636TIP3 H135927 0.971 0.956 2.157 1.2148 1.3822 1.1075 + 4636TIP3 H235928 1.030 0.838 2.083 -0.1008 1.1076 0.4505 + 4637TIP3 OH235929 3.904 0.861 7.463 -0.1550 -0.1098 -0.0355 + 4637TIP3 H135930 3.872 0.926 7.400 -1.9112 0.5932 1.5183 + 4637TIP3 H235931 3.867 0.779 7.432 -1.3221 0.2890 0.2759 + 4638TIP3 OH235932 2.432 2.757 0.876 -0.3029 0.1294 -0.0787 + 4638TIP3 H135933 2.395 2.704 0.946 -0.2700 -0.8294 -0.7593 + 4638TIP3 H235934 2.497 2.813 0.918 0.3838 -1.0995 0.5123 + 4639TIP3 OH235935 6.699 2.797 7.904 0.1751 0.1917 0.5110 + 4639TIP3 H135936 6.635 2.740 7.862 -1.1433 2.3066 -0.4908 + 4639TIP3 H235937 6.744 2.740 7.967 -1.5683 -1.7431 0.1061 + 4640TIP3 OH235938 3.893 2.408 9.756 -0.0070 0.0617 0.4768 + 4640TIP3 H135939 3.872 2.327 9.710 0.0383 -0.0750 0.6949 + 4640TIP3 H235940 3.870 2.477 9.694 -0.1783 -0.1130 0.3435 + 4641TIP3 OH235941 5.866 4.276 9.183 0.0356 -0.4312 0.4880 + 4641TIP3 H135942 5.939 4.238 9.232 3.0541 1.2959 -2.3055 + 4641TIP3 H235943 5.830 4.342 9.242 0.7952 -1.1842 1.8575 + 4642TIP3 OH235944 7.204 1.180 7.169 0.0686 0.1329 -0.4445 + 4642TIP3 H135945 7.214 1.273 7.187 0.8721 -0.2314 1.1597 + 4642TIP3 H235946 7.226 1.171 7.076 2.3287 1.2483 -0.1011 + 4643TIP3 OH235947 2.509 3.203 8.931 -0.3171 -0.0599 -0.0603 + 4643TIP3 H135948 2.580 3.180 8.991 -0.1660 -0.7006 -0.4837 + 4643TIP3 H235949 2.429 3.189 8.981 -0.1485 1.1677 0.5984 + 4644TIP3 OH235950 6.338 5.705 7.720 0.1469 0.0920 0.2236 + 4644TIP3 H135951 6.349 5.613 7.693 -0.2769 -0.2606 1.2282 + 4644TIP3 H235952 6.289 5.745 7.648 -1.3173 -0.9364 0.6207 + 4645TIP3 OH235953 3.717 7.328 0.678 0.5467 0.6613 -0.5959 + 4645TIP3 H135954 3.687 7.372 0.598 0.6810 0.6643 -0.6452 + 4645TIP3 H235955 3.812 7.321 0.667 0.5686 0.6945 -0.4192 + 4646TIP3 OH235956 0.517 1.146 7.300 0.0629 -0.4330 -0.0288 + 4646TIP3 H135957 0.559 1.060 7.294 0.9063 0.0679 -2.2125 + 4646TIP3 H235958 0.481 1.161 7.213 -1.2538 0.8798 0.6914 + 4647TIP3 OH235959 5.436 3.437 2.179 0.3694 -0.2030 -0.0006 + 4647TIP3 H135960 5.390 3.395 2.107 -0.5780 -2.6862 1.9072 + 4647TIP3 H235961 5.502 3.374 2.206 1.9921 1.4659 0.1765 + 4648TIP3 OH235962 2.758 1.393 0.675 0.4108 0.2129 -0.6417 + 4648TIP3 H135963 2.671 1.419 0.705 -0.5803 -1.9934 -1.3742 + 4648TIP3 H235964 2.816 1.417 0.747 -1.1152 -0.0469 0.7448 + 4649TIP3 OH235965 2.366 0.562 8.351 0.3074 -0.2669 0.0042 + 4649TIP3 H135966 2.324 0.634 8.399 0.6974 0.6674 -1.0120 + 4649TIP3 H235967 2.453 0.554 8.390 -0.0234 -0.7267 0.6520 + 4650TIP3 OH235968 2.470 0.621 9.498 0.1089 -0.2314 -0.3552 + 4650TIP3 H135969 2.517 0.697 9.462 0.3094 0.1702 0.7256 + 4650TIP3 H235970 2.406 0.599 9.431 -0.2615 1.1895 -0.4944 + 4651TIP3 OH235971 1.998 3.713 0.277 -0.0581 0.1877 -0.2721 + 4651TIP3 H135972 1.943 3.639 0.301 1.9810 -0.4748 3.0156 + 4651TIP3 H235973 1.947 3.790 0.302 0.1887 -0.3917 2.2147 + 4652TIP3 OH235974 7.441 0.172 3.387 0.1691 -0.5218 -0.0675 + 4652TIP3 H135975 7.355 0.206 3.361 0.3415 0.1781 0.2584 + 4652TIP3 H235976 7.423 0.084 3.420 -0.6077 0.0874 1.1912 + 4653TIP3 OH235977 0.068 4.637 0.336 0.3767 -0.7191 0.2020 + 4653TIP3 H135978 0.003 4.579 0.377 0.0194 -0.3467 0.1665 + 4653TIP3 H235979 0.146 4.582 0.326 0.5467 -0.7654 1.5542 + 4654TIP3 OH235980 2.095 7.400 8.160 -0.2380 0.1015 0.1050 + 4654TIP3 H135981 2.030 7.457 8.200 0.8112 0.2778 1.6583 + 4654TIP3 H235982 2.048 7.355 8.089 -1.9430 0.4213 0.9884 + 4655TIP3 OH235983 2.301 4.503 8.436 -0.3361 -0.7258 0.0463 + 4655TIP3 H135984 2.263 4.575 8.487 -2.1447 -0.1951 -1.9118 + 4655TIP3 H235985 2.360 4.547 8.374 -0.4636 -1.0566 -0.3098 + 4656TIP3 OH235986 1.273 5.098 0.540 0.8361 0.3804 0.2047 + 4656TIP3 H135987 1.348 5.158 0.538 0.8356 0.4744 1.6254 + 4656TIP3 H235988 1.312 5.011 0.530 0.9375 0.5425 -0.8833 + 4657TIP3 OH235989 0.134 0.901 7.890 0.3261 -0.1260 0.3233 + 4657TIP3 H135990 0.070 0.963 7.926 1.6735 0.7025 1.3884 + 4657TIP3 H235991 0.097 0.815 7.908 -0.2232 0.3275 1.4570 + 4658TIP3 OH235992 7.423 7.067 0.830 0.4540 -0.0271 -0.5438 + 4658TIP3 H135993 7.379 7.077 0.915 0.5370 0.6185 -0.5749 + 4658TIP3 H235994 7.450 6.975 0.828 1.3627 0.1936 0.5813 + 4659TIP3 OH235995 4.247 5.690 9.891 -0.0851 -0.0561 0.2924 + 4659TIP3 H135996 4.199 5.748 9.832 0.4562 -1.4384 -1.5839 + 4659TIP3 H235997 4.199 5.607 9.887 1.6298 -1.0445 -0.5327 + 4660TIP3 OH235998 6.666 1.859 0.140 -0.5340 1.3320 0.0958 + 4660TIP3 H135999 6.588 1.904 0.108 -1.6051 -1.7364 -2.1474 + 4660TIP3 H236000 6.718 1.844 0.061 0.0957 -0.6022 0.8278 + 4661TIP3 OH236001 1.712 2.413 0.086 -0.5355 -0.4606 -0.6063 + 4661TIP3 H136002 1.697 2.320 0.073 -0.9935 -0.3070 -1.2270 + 4661TIP3 H236003 1.677 2.455 0.007 0.4850 0.1660 -0.7586 + 4662TIP3 OH236004 0.558 0.188 6.661 -0.1708 -0.0803 1.0324 + 4662TIP3 H136005 0.485 0.183 6.600 -0.1671 0.3691 0.9832 + 4662TIP3 H236006 0.551 0.109 6.715 0.3249 -0.9248 -0.0987 + 4663TIP3 OH236007 6.039 1.307 7.330 0.0497 -0.3895 -0.4069 + 4663TIP3 H136008 5.947 1.327 7.310 -1.2175 -3.7691 1.2025 + 4663TIP3 H236009 6.077 1.281 7.245 -0.0222 2.2548 -1.3194 + 4664TIP3 OH236010 6.886 6.276 2.593 -0.3866 -0.4241 0.6193 + 4664TIP3 H136011 6.801 6.266 2.552 0.5256 1.3634 -1.9536 + 4664TIP3 H236012 6.932 6.339 2.538 1.4278 1.2764 3.8029 + 4665TIP3 OH236013 0.892 2.037 9.274 -0.8185 -0.6976 -0.3905 + 4665TIP3 H136014 0.982 2.063 9.293 -0.8444 -1.3258 0.6844 + 4665TIP3 H236015 0.868 2.089 9.197 0.6950 -1.0337 -1.1442 + 4666TIP3 OH236016 6.743 7.058 9.452 0.4741 0.3362 0.3435 + 4666TIP3 H136017 6.787 7.029 9.372 2.4793 0.4276 1.3277 + 4666TIP3 H236018 6.735 7.153 9.442 -1.9842 0.0662 -0.9499 + 4667TIP3 OH236019 0.086 3.866 7.461 -0.0976 -0.3151 -0.1762 + 4667TIP3 H136020 0.045 3.801 7.404 -0.7065 0.4652 -0.6427 + 4667TIP3 H236021 0.164 3.822 7.495 -0.7768 -1.4784 -0.0623 + 4668TIP3 OH236022 5.400 4.105 7.274 0.5784 -0.1047 0.0025 + 4668TIP3 H136023 5.402 4.199 7.292 1.9987 0.0856 -0.9825 + 4668TIP3 H236024 5.307 4.085 7.258 0.4611 1.5166 -1.6513 + 4669TIP3 OH236025 6.807 0.508 0.511 -0.3708 0.5973 -0.1101 + 4669TIP3 H136026 6.757 0.427 0.508 0.1565 0.1525 1.7191 + 4669TIP3 H236027 6.887 0.490 0.461 -0.4459 0.1351 -0.0604 + 4670TIP3 OH236028 1.213 4.274 7.999 0.1107 -0.3854 -0.2888 + 4670TIP3 H136029 1.307 4.267 7.981 0.4273 0.3645 0.9116 + 4670TIP3 H236030 1.189 4.188 8.034 0.4547 -0.4400 -0.1829 + 4671TIP3 OH236031 4.619 1.484 7.164 0.0636 -0.4938 -0.8999 + 4671TIP3 H136032 4.618 1.570 7.120 0.5970 1.2949 2.2557 + 4671TIP3 H236033 4.707 1.477 7.200 -0.9802 -0.5576 1.9389 + 4672TIP3 OH236034 6.858 5.913 2.475 0.3872 0.3238 -0.0765 + 4672TIP3 H136035 6.825 5.973 2.408 -1.0142 -0.9918 -0.6347 + 4672TIP3 H236036 6.786 5.906 2.538 0.3096 -1.1482 -0.2989 + 4673TIP3 OH236037 6.661 2.687 8.342 -0.1946 -0.0141 0.2149 + 4673TIP3 H136038 6.712 2.765 8.323 1.1539 -0.8050 0.4286 + 4673TIP3 H236039 6.570 2.715 8.335 0.0714 2.6761 4.4447 + 4674TIP3 OH236040 7.328 6.794 7.967 -0.1781 -0.0400 0.0121 + 4674TIP3 H136041 7.326 6.860 8.037 -3.1106 1.7080 -1.5460 + 4674TIP3 H236042 7.407 6.815 7.917 -0.3905 1.5393 0.2875 + 4675TIP3 OH236043 1.462 2.436 8.709 0.0364 -0.0934 0.3241 + 4675TIP3 H136044 1.470 2.529 8.685 0.3473 0.2988 1.8119 + 4675TIP3 H236045 1.385 2.405 8.662 0.1159 0.8261 -0.4515 + 4676TIP3 OH236046 2.212 2.683 8.008 -0.0381 0.4419 -0.0916 + 4676TIP3 H136047 2.188 2.601 7.964 0.3123 0.7899 -0.9571 + 4676TIP3 H236048 2.248 2.738 7.938 -1.7632 1.9534 0.1507 + 4677TIP3 OH236049 7.304 4.039 7.633 -0.3185 -0.2861 -0.5595 + 4677TIP3 H136050 7.277 3.984 7.560 0.6223 -1.9252 0.2545 + 4677TIP3 H236051 7.261 4.123 7.618 -0.7690 -0.8278 -2.5535 + 4678TIP3 OH236052 3.493 1.577 8.338 0.1213 -0.3499 0.6497 + 4678TIP3 H136053 3.540 1.496 8.318 -0.2789 -0.2660 -0.7324 + 4678TIP3 H236054 3.561 1.637 8.371 0.8381 -0.5081 -0.5069 + 4679TIP3 OH236055 4.682 2.374 1.529 -0.2726 0.2917 -0.1701 + 4679TIP3 H136056 4.732 2.293 1.530 -0.4550 0.1661 -0.9196 + 4679TIP3 H236057 4.670 2.396 1.622 1.4091 0.4859 0.0242 + 4680TIP3 OH236058 1.781 0.505 9.440 0.1200 -0.2669 0.4403 + 4680TIP3 H136059 1.831 0.562 9.497 0.2174 1.4512 -1.2418 + 4680TIP3 H236060 1.694 0.500 9.481 0.1282 1.0718 0.6702 + 4681TIP3 OH236061 7.525 0.955 1.913 -0.0465 0.3946 0.1758 + 4681TIP3 H136062 7.480 0.882 1.956 -0.5215 -0.7148 -2.0451 + 4681TIP3 H236063 7.483 1.034 1.950 0.8814 -0.3477 3.0502 + 4682TIP3 OH236064 5.239 1.568 8.100 0.2950 0.2390 -0.8304 + 4682TIP3 H136065 5.179 1.642 8.092 -0.7019 -0.3503 0.6750 + 4682TIP3 H236066 5.230 1.520 8.018 -2.5373 -0.6928 -0.0731 + 4683TIP3 OH236067 7.028 0.199 1.661 -0.0054 0.5424 0.1396 + 4683TIP3 H136068 7.093 0.130 1.669 -0.1176 0.3644 -0.4012 + 4683TIP3 H236069 6.980 0.198 1.744 -0.2590 -0.2888 -0.0067 + 4684TIP3 OH236070 0.187 4.979 1.913 0.7598 0.0138 -0.2089 + 4684TIP3 H136071 0.144 5.025 1.841 1.2383 0.5991 -0.1276 + 4684TIP3 H236072 0.227 5.048 1.966 0.2085 -0.3904 0.7657 + 4685TIP3 OH236073 1.124 4.156 2.590 -0.6899 0.1647 -0.4206 + 4685TIP3 H136074 1.171 4.081 2.627 1.0157 1.3449 -0.0721 + 4685TIP3 H236075 1.139 4.148 2.495 1.7046 1.4031 -0.2111 + 4686TIP3 OH236076 7.114 1.862 8.101 0.0076 0.0205 -0.0956 + 4686TIP3 H136077 7.153 1.784 8.139 -0.0866 -0.1026 -0.2460 + 4686TIP3 H236078 7.163 1.935 8.138 -1.1500 0.0120 1.5556 + 4687TIP3 OH236079 3.528 1.326 9.377 0.4875 0.4514 -0.6408 + 4687TIP3 H136080 3.523 1.278 9.294 -1.9952 1.5391 -1.2153 + 4687TIP3 H236081 3.582 1.402 9.357 0.4394 0.3725 -1.0873 + 4688TIP3 OH236082 0.558 2.702 9.647 0.4162 -0.2382 -0.1123 + 4688TIP3 H136083 0.467 2.673 9.641 0.7430 -1.3215 -0.1351 + 4688TIP3 H236084 0.559 2.765 9.718 -0.5705 0.7194 -0.9079 + 4689TIP3 OH236085 7.081 0.343 8.746 0.2190 0.3549 0.1273 + 4689TIP3 H136086 7.036 0.281 8.688 -0.8455 1.2258 -0.0170 + 4689TIP3 H236087 7.091 0.295 8.829 -1.2161 0.2054 0.2402 + 4690TIP3 OH236088 5.776 5.261 7.834 -0.0041 0.3846 -0.3559 + 4690TIP3 H136089 5.723 5.241 7.911 0.3922 -0.1409 -0.2222 + 4690TIP3 H236090 5.728 5.221 7.761 0.2417 -0.1529 -0.2258 + 4691TIP3 OH236091 1.266 0.675 8.275 0.0510 -0.3088 -0.1551 + 4691TIP3 H136092 1.307 0.644 8.356 -0.2483 -1.9507 -0.5866 + 4691TIP3 H236093 1.319 0.750 8.248 1.1286 -0.7231 0.7146 + 4692TIP3 OH236094 1.435 1.056 3.009 -0.4197 0.5386 0.0947 + 4692TIP3 H136095 1.350 1.058 2.966 0.2745 0.6330 -1.3622 + 4692TIP3 H236096 1.441 0.969 3.049 -0.4599 -0.1771 -1.4058 + 4693TIP3 OH236097 6.919 1.199 0.354 -0.1648 -0.2299 0.5737 + 4693TIP3 H136098 6.905 1.263 0.283 -1.8306 -0.7305 0.4171 + 4693TIP3 H236099 6.917 1.252 0.434 -1.2963 -0.0242 0.4301 + 4694TIP3 OH236100 3.605 1.896 7.205 -0.4339 -0.5033 0.0841 + 4694TIP3 H136101 3.550 1.874 7.130 -0.4329 -1.9021 0.4650 + 4694TIP3 H236102 3.636 1.811 7.237 0.3306 0.1401 1.0893 + 4695TIP3 OH236103 2.708 3.096 9.394 -0.7279 -0.2996 0.8477 + 4695TIP3 H136104 2.747 3.114 9.480 0.7524 -0.2372 0.1884 + 4695TIP3 H236105 2.643 3.166 9.382 -0.6842 -0.0886 1.7391 + 4696TIP3 OH236106 3.297 4.251 6.448 0.8838 0.0938 0.1654 + 4696TIP3 H136107 3.352 4.317 6.406 1.3723 -0.0581 0.5400 + 4696TIP3 H236108 3.210 4.265 6.413 1.2782 -0.0279 -0.8876 + 4697TIP3 OH236109 3.947 7.466 0.322 0.0056 -0.3345 -0.1583 + 4697TIP3 H136110 3.870 7.480 0.376 0.1241 -0.6049 0.0798 + 4697TIP3 H236111 4.009 7.420 0.378 0.7561 0.8171 -0.0108 + 4698TIP3 OH236112 0.169 2.487 7.231 -0.1246 -0.8464 0.0886 + 4698TIP3 H136113 0.181 2.569 7.278 0.0520 -0.2805 -0.9206 + 4698TIP3 H236114 0.081 2.458 7.255 0.0920 -0.7495 1.0300 + 4699TIP3 OH236115 2.735 5.700 7.818 -0.0702 0.0457 0.2639 + 4699TIP3 H136116 2.807 5.695 7.756 -0.8772 -0.9484 -0.6383 + 4699TIP3 H236117 2.656 5.693 7.764 -0.7888 -2.4588 1.4752 + 4700TIP3 OH236118 6.255 0.139 7.704 -0.1808 0.1174 -0.2865 + 4700TIP3 H136119 6.276 0.147 7.797 -2.8992 -3.6688 0.9107 + 4700TIP3 H236120 6.330 0.091 7.667 -0.7516 -1.8336 0.9445 + 4701TIP3 OH236121 2.204 2.348 7.947 0.1074 -0.4004 -0.3652 + 4701TIP3 H136122 2.147 2.294 7.893 0.0544 -0.5246 -0.1862 + 4701TIP3 H236123 2.229 2.291 8.020 0.5040 -0.3665 -0.4706 + 4702TIP3 OH236124 1.187 2.401 6.805 0.4601 -0.0590 -0.4244 + 4702TIP3 H136125 1.192 2.351 6.886 0.8578 1.1568 0.3293 + 4702TIP3 H236126 1.217 2.489 6.829 2.0169 -0.0325 -2.2042 + 4703TIP3 OH236127 4.840 4.462 0.948 0.1117 0.4310 0.3872 + 4703TIP3 H136128 4.814 4.475 0.857 -2.2566 0.8726 1.0495 + 4703TIP3 H236129 4.872 4.548 0.976 -0.3481 0.6384 0.2975 + 4704TIP3 OH236130 4.052 4.683 9.049 0.6934 0.6250 0.7241 + 4704TIP3 H136131 4.062 4.761 8.994 1.7007 0.1323 0.1766 + 4704TIP3 H236132 4.133 4.634 9.036 0.0335 -0.5685 0.9845 + 4705TIP3 OH236133 4.580 6.607 7.477 0.3694 -0.5831 0.4027 + 4705TIP3 H136134 4.652 6.664 7.450 0.8273 -1.6826 -0.8200 + 4705TIP3 H236135 4.519 6.608 7.403 -0.7340 0.0680 1.2857 + 4706TIP3 OH236136 4.551 3.210 0.228 -0.2135 0.6038 0.2230 + 4706TIP3 H136137 4.528 3.226 0.136 0.0158 -0.3971 -0.0195 + 4706TIP3 H236138 4.613 3.138 0.224 3.3996 3.3932 0.7917 + 4707TIP3 OH236139 3.068 1.478 7.575 -0.5607 -0.0072 -0.2567 + 4707TIP3 H136140 3.053 1.517 7.661 -0.9634 0.3650 -0.4911 + 4707TIP3 H236141 3.138 1.530 7.536 -0.8985 0.3044 -0.4534 + 4708TIP3 OH236142 0.546 2.871 7.148 0.1051 0.0631 0.3859 + 4708TIP3 H136143 0.487 2.944 7.168 3.1060 2.7482 0.2723 + 4708TIP3 H236144 0.544 2.817 7.227 -2.8309 -0.3436 0.1619 + 4709TIP3 OH236145 5.318 5.817 8.033 0.1156 -0.4891 -0.1873 + 4709TIP3 H136146 5.231 5.815 7.993 -0.0961 0.3942 0.1999 + 4709TIP3 H236147 5.374 5.770 7.971 -0.1870 0.8721 -1.5636 + 4710TIP3 OH236148 5.893 4.130 7.382 -0.1283 -0.3549 0.9304 + 4710TIP3 H136149 5.811 4.080 7.387 0.6626 -2.1670 -2.1527 + 4710TIP3 H236150 5.961 4.065 7.370 1.2693 1.2999 -0.6778 + 4711TIP3 OH236151 1.874 4.711 8.147 0.1428 -0.2045 0.3741 + 4711TIP3 H136152 1.904 4.622 8.164 0.8114 0.0662 0.6243 + 4711TIP3 H236153 1.924 4.766 8.208 0.9894 0.5261 -0.9188 + 4712TIP3 OH236154 1.350 7.148 8.714 -0.2784 -1.1981 0.0051 + 4712TIP3 H136155 1.276 7.123 8.659 0.0657 -0.2930 -0.8803 + 4712TIP3 H236156 1.406 7.202 8.658 1.4785 -2.5159 0.3983 + 4713TIP3 OH236157 2.542 4.839 1.035 -0.4059 0.2246 0.8292 + 4713TIP3 H136158 2.533 4.771 0.967 -2.0423 -1.3697 2.5165 + 4713TIP3 H236159 2.635 4.837 1.057 -0.6798 -3.1930 2.3596 + 4714TIP3 OH236160 1.881 0.176 7.971 -0.4488 -0.0649 0.4151 + 4714TIP3 H136161 1.892 0.226 8.051 1.0247 0.2175 0.0626 + 4714TIP3 H236162 1.819 0.106 7.995 -1.6022 1.1833 1.2232 + 4715TIP3 OH236163 2.643 1.858 9.330 0.4116 0.6521 0.4303 + 4715TIP3 H136164 2.645 1.949 9.299 -0.1394 0.7742 0.7474 + 4715TIP3 H236165 2.726 1.821 9.300 -0.1748 0.6997 -1.4143 + 4716TIP3 OH236166 2.231 2.902 9.611 -0.5584 -0.2898 0.4255 + 4716TIP3 H136167 2.323 2.931 9.605 0.2715 -2.7665 -0.0216 + 4716TIP3 H236168 2.220 2.879 9.703 -1.2674 1.4974 0.8158 + 4717TIP3 OH236169 2.379 3.007 1.666 -0.0691 -0.3393 0.0761 + 4717TIP3 H136170 2.443 3.076 1.682 -0.2930 0.4001 -1.9517 + 4717TIP3 H236171 2.342 2.989 1.752 0.4063 1.6774 0.7695 + 4718TIP3 OH236172 0.089 4.082 0.073 -0.0552 0.5072 0.0011 + 4718TIP3 H136173 -0.005 4.097 0.083 -0.0768 -0.1896 0.9513 + 4718TIP3 H236174 0.104 3.994 0.108 1.1620 1.1231 1.1175 + 4719TIP3 OH236175 6.208 3.792 8.718 -0.3382 -0.4993 -0.2584 + 4719TIP3 H136176 6.140 3.846 8.677 -2.7504 -3.7728 -1.0186 + 4719TIP3 H236177 6.172 3.768 8.803 0.2399 -1.5748 -0.2997 + 4720TIP3 OH236178 6.201 1.322 8.073 -0.1452 0.2257 -0.2350 + 4720TIP3 H136179 6.211 1.228 8.086 -1.0422 0.1896 0.2586 + 4720TIP3 H236180 6.212 1.360 8.160 -1.2947 0.4320 -0.1628 + 4721TIP3 OH236181 7.428 2.085 9.920 0.1428 0.4041 0.1497 + 4721TIP3 H136182 7.489 2.013 9.934 -0.5357 -0.2775 -0.3610 + 4721TIP3 H236183 7.403 2.114 10.008 -1.9822 -2.0343 0.4528 + 4722TIP3 OH236184 4.780 1.346 8.399 0.2510 -0.1975 -0.3708 + 4722TIP3 H136185 4.779 1.411 8.469 1.2777 -0.7176 0.1489 + 4722TIP3 H236186 4.733 1.271 8.437 0.8750 -0.5076 -0.2071 + 4723TIP3 OH236187 0.196 1.581 9.418 0.3592 -0.1133 0.1662 + 4723TIP3 H136188 0.118 1.537 9.452 1.3508 -1.5238 0.6666 + 4723TIP3 H236189 0.195 1.562 9.324 0.2950 -0.4513 0.2338 + 4724TIP3 OH236190 0.562 6.038 7.160 0.6037 0.1025 -0.8668 + 4724TIP3 H136191 0.514 6.033 7.077 -0.7216 0.9364 -0.1859 + 4724TIP3 H236192 0.555 5.950 7.197 0.2367 0.0179 -1.1353 + 4725TIP3 OH236193 2.646 4.597 7.523 -0.3941 0.1211 0.6024 + 4725TIP3 H136194 2.557 4.601 7.489 0.1148 -1.7606 -1.1760 + 4725TIP3 H236195 2.700 4.638 7.456 0.2322 -0.0964 0.9660 + 4726TIP3 OH236196 1.536 4.820 0.798 -0.1749 -0.2955 -0.0011 + 4726TIP3 H136197 1.552 4.784 0.711 -0.1708 -0.5969 0.1263 + 4726TIP3 H236198 1.550 4.747 0.858 0.8323 0.1684 0.3378 + 4727TIP3 OH236199 4.797 2.540 0.090 0.2677 0.1461 -0.2144 + 4727TIP3 H136200 4.708 2.562 0.116 -0.6137 -1.6876 -1.4490 + 4727TIP3 H236201 4.835 2.497 0.166 -0.0207 0.5666 0.1721 + 4728TIP3 OH236202 7.296 2.755 1.026 0.4893 -0.0868 -0.3742 + 4728TIP3 H136203 7.350 2.676 1.020 0.0488 -0.3716 -0.6542 + 4728TIP3 H236204 7.317 2.792 1.111 0.1756 -0.8944 0.0595 + 4729TIP3 OH236205 5.040 6.600 2.531 0.0442 -0.7680 0.1564 + 4729TIP3 H136206 5.114 6.587 2.591 0.8322 -2.6770 -1.1391 + 4729TIP3 H236207 5.075 6.577 2.445 -1.5831 0.0834 -0.7799 + 4730TIP3 OH236208 3.845 5.381 2.250 -0.4361 -0.1869 0.2681 + 4730TIP3 H136209 3.780 5.331 2.201 0.2156 -1.8084 0.9842 + 4730TIP3 H236210 3.927 5.334 2.236 -0.1570 -0.5047 2.5921 + 4731TIP3 OH236211 6.606 6.440 0.137 -0.6641 0.0624 -0.2021 + 4731TIP3 H136212 6.662 6.376 0.182 -0.2052 -0.9958 -2.1735 + 4731TIP3 H236213 6.517 6.409 0.153 -0.5340 -0.0217 0.3812 + 4732TIP3 OH236214 3.106 5.731 1.472 0.2822 0.0108 -0.3722 + 4732TIP3 H136215 3.069 5.781 1.545 0.2694 0.1907 -0.5024 + 4732TIP3 H236216 3.195 5.709 1.501 0.9725 1.7107 -1.0611 + 4733TIP3 OH236217 6.005 6.493 6.726 -0.6259 -0.0297 -0.1418 + 4733TIP3 H136218 5.976 6.582 6.747 -1.6760 -0.5435 0.7061 + 4733TIP3 H236219 5.962 6.438 6.792 0.9579 -1.0354 0.0950 + 4734TIP3 OH236220 6.872 6.995 8.808 -0.0131 -0.4853 -0.0949 + 4734TIP3 H136221 6.857 7.089 8.794 -2.1185 -0.8660 -0.8604 + 4734TIP3 H236222 6.803 6.952 8.756 1.3348 -2.4854 -0.3518 + 4735TIP3 OH236223 1.680 0.288 2.380 -0.2806 0.4518 -0.3636 + 4735TIP3 H136224 1.672 0.281 2.285 0.1620 1.5745 -0.5032 + 4735TIP3 H236225 1.685 0.382 2.397 -0.7725 0.2847 0.8147 + 4736TIP3 OH236226 3.549 0.303 7.195 0.7222 0.4084 -0.2906 + 4736TIP3 H136227 3.477 0.363 7.176 0.5767 0.4257 0.3160 + 4736TIP3 H236228 3.506 0.219 7.213 0.9135 0.1611 -0.9289 + 4737TIP3 OH236229 3.001 4.319 8.215 -0.3603 -0.1620 0.3374 + 4737TIP3 H136230 2.967 4.247 8.162 0.4354 -0.3032 0.0067 + 4737TIP3 H236231 2.939 4.327 8.287 -1.6780 0.2805 -0.7992 + 4738TIP3 OH236232 2.879 6.976 2.706 -0.0425 0.4413 -0.1967 + 4738TIP3 H136233 2.958 6.986 2.758 0.8780 1.9750 -1.7657 + 4738TIP3 H236234 2.809 6.957 2.769 1.3565 0.2069 1.3223 + 4739TIP3 OH236235 5.629 3.988 7.304 -0.1075 -0.0076 -0.4183 + 4739TIP3 H136236 5.682 3.978 7.226 1.9581 1.1231 0.7521 + 4739TIP3 H236237 5.545 4.022 7.273 0.0959 -1.0709 -2.2434 + 4740TIP3 OH236238 0.128 6.023 1.935 0.1472 0.5925 0.2979 + 4740TIP3 H136239 0.161 6.099 1.983 2.2774 1.5245 -2.3726 + 4740TIP3 H236240 0.204 5.964 1.930 -0.5783 -0.3172 -0.2663 + 4741TIP3 OH236241 5.916 2.806 6.823 -0.1801 -0.3157 0.4267 + 4741TIP3 H136242 5.927 2.880 6.763 -0.9512 -0.6257 -0.1025 + 4741TIP3 H236243 5.886 2.846 6.905 -1.2036 -0.0868 -0.0434 + 4742TIP3 OH236244 5.667 1.744 9.330 0.1589 -0.2485 0.3866 + 4742TIP3 H136245 5.748 1.754 9.280 0.4344 0.0757 0.8875 + 4742TIP3 H236246 5.634 1.834 9.339 0.0539 -0.3178 0.6902 + 4743TIP3 OH236247 2.105 3.870 1.597 -0.6211 -0.0473 0.2566 + 4743TIP3 H136248 2.041 3.837 1.660 -0.4921 -1.2906 -0.2177 + 4743TIP3 H236249 2.184 3.886 1.649 -0.3889 -1.4533 0.3836 + 4744TIP3 OH236250 0.818 6.807 1.354 0.2006 0.0457 0.0351 + 4744TIP3 H136251 0.890 6.746 1.342 -0.4203 -0.7354 0.2234 + 4744TIP3 H236252 0.771 6.775 1.430 -1.1639 -0.2919 -0.9151 + 4745TIP3 OH236253 4.999 0.352 1.959 -0.3169 0.2517 -0.2477 + 4745TIP3 H136254 5.002 0.322 1.868 1.4338 -0.6568 0.0684 + 4745TIP3 H236255 5.021 0.445 1.955 3.1574 -0.4660 -0.5447 + 4746TIP3 OH236256 1.172 5.992 7.276 0.0224 0.5691 0.1630 + 4746TIP3 H136257 1.182 5.933 7.351 0.6861 0.4400 -0.0175 + 4746TIP3 H236258 1.247 5.972 7.220 -0.9282 0.0533 -0.9652 + 4747TIP3 OH236259 5.110 4.425 7.197 0.5290 -0.4978 0.0607 + 4747TIP3 H136260 5.127 4.450 7.288 0.6765 -0.3429 -0.0078 + 4747TIP3 H236261 5.095 4.331 7.200 1.0523 -0.5809 0.1757 + 4748TIP3 OH236262 0.207 2.010 7.505 0.2821 0.4848 0.7795 + 4748TIP3 H136263 0.145 2.082 7.494 1.5511 1.5121 -0.0372 + 4748TIP3 H236264 0.155 1.931 7.492 -0.6637 1.3283 -0.8762 + 4749TIP3 OH236265 3.469 3.681 2.511 0.0650 0.4984 0.0177 + 4749TIP3 H136266 3.418 3.751 2.552 1.0319 -0.2900 2.8156 + 4749TIP3 H236267 3.475 3.614 2.579 2.0077 -0.8429 -1.3936 + 4750TIP3 OH236268 5.665 5.631 1.392 0.2793 -0.2065 0.5931 + 4750TIP3 H136269 5.660 5.725 1.375 0.5610 -0.3033 -0.0443 + 4750TIP3 H236270 5.576 5.607 1.417 0.3848 0.3738 1.5726 + 4751TIP3 OH236271 3.788 7.338 2.006 -0.0569 0.3495 -0.6006 + 4751TIP3 H136272 3.864 7.342 1.947 0.1296 -0.0318 -0.3892 + 4751TIP3 H236273 3.757 7.428 2.010 1.5964 0.9095 0.8835 + 4752TIP3 OH236274 1.712 1.878 2.099 0.1062 -0.1336 0.0518 + 4752TIP3 H136275 1.658 1.935 2.044 -0.2796 -0.7910 -0.2542 + 4752TIP3 H236276 1.649 1.824 2.146 0.4688 -0.2111 0.4506 + 4753TIP3 OH236277 7.353 3.460 1.737 -0.0149 -0.4083 -0.3721 + 4753TIP3 H136278 7.302 3.528 1.782 -1.2058 -0.7523 -1.1511 + 4753TIP3 H236279 7.295 3.429 1.668 1.4557 -0.4599 -1.6415 + 4754TIP3 OH236280 0.763 5.452 1.040 0.3116 0.4678 -0.3358 + 4754TIP3 H136281 0.764 5.430 1.134 -0.9985 -2.0405 -0.8262 + 4754TIP3 H236282 0.856 5.454 1.016 0.6356 -1.3113 0.5521 + 4755TIP3 OH236283 0.211 1.235 0.150 -0.2020 0.1778 0.4491 + 4755TIP3 H136284 0.294 1.265 0.114 -0.2863 0.5111 0.5275 + 4755TIP3 H236285 0.216 1.255 0.243 -0.8436 1.3237 0.2615 + 4756TIP3 OH236286 7.372 2.858 9.923 0.2350 -1.0494 0.3458 + 4756TIP3 H136287 7.455 2.849 9.970 0.3415 0.2100 0.4161 + 4756TIP3 H236288 7.378 2.942 9.878 -1.3394 -0.5364 1.0168 + 4757TIP3 OH236289 5.828 6.523 8.135 -0.1962 -0.1639 1.0185 + 4757TIP3 H136290 5.756 6.464 8.157 0.3415 -0.6243 1.6075 + 4757TIP3 H236291 5.895 6.466 8.097 -0.0844 0.2318 0.6207 + 4758TIP3 OH236292 6.402 6.240 1.133 0.1000 -0.0375 -0.1618 + 4758TIP3 H136293 6.389 6.173 1.066 1.7559 -2.3703 1.6992 + 4758TIP3 H236294 6.336 6.223 1.199 0.6535 0.0266 0.4191 + 4759TIP3 OH236295 0.801 4.732 1.737 -0.1443 -0.3396 -0.5554 + 4759TIP3 H136296 0.762 4.783 1.666 -0.2716 -0.5493 -0.6390 + 4759TIP3 H236297 0.735 4.733 1.806 -0.7669 -1.5873 -1.0983 + 4760TIP3 OH236298 2.577 4.550 9.049 -0.1337 0.4318 0.6648 + 4760TIP3 H136299 2.548 4.640 9.063 -0.6373 0.2579 0.7537 + 4760TIP3 H236300 2.673 4.556 9.046 -0.1938 1.1650 -0.6735 + 4761TIP3 OH236301 7.238 2.935 0.823 -0.2839 -0.0335 -0.1148 + 4761TIP3 H136302 7.313 2.994 0.826 -1.5967 1.7113 0.3902 + 4761TIP3 H236303 7.247 2.880 0.901 0.5539 0.0282 -0.1603 + 4762TIP3 OH236304 6.512 2.260 0.382 -0.1680 -0.5750 -0.2863 + 4762TIP3 H136305 6.554 2.282 0.299 0.0729 0.2629 0.0454 + 4762TIP3 H236306 6.450 2.332 0.397 -0.5600 -0.9674 0.0256 + 4763TIP3 OH236307 4.144 2.012 2.057 -0.0123 0.2549 -0.0887 + 4763TIP3 H136308 4.109 1.932 2.018 0.9310 -0.4578 0.4742 + 4763TIP3 H236309 4.070 2.051 2.102 -0.2734 -0.8049 0.4348 + 4764TIP3 OH236310 6.498 1.007 8.801 -0.1715 0.2016 -0.0673 + 4764TIP3 H136311 6.541 0.987 8.884 -0.3672 0.3489 0.0690 + 4764TIP3 H236312 6.529 0.938 8.741 0.3837 0.3998 -0.0167 + 4765TIP3 OH236313 7.521 1.034 8.582 -0.1398 -0.0364 -0.0577 + 4765TIP3 H136314 7.492 0.946 8.557 -0.6954 0.4671 -1.2822 + 4765TIP3 H236315 7.452 1.092 8.549 0.1703 0.8578 0.8182 + 4766TIP3 OH236316 4.150 5.452 0.059 -0.0942 0.0931 -0.4543 + 4766TIP3 H136317 4.134 5.369 0.013 0.1142 -2.3917 3.4227 + 4766TIP3 H236318 4.064 5.491 0.069 -0.4227 -0.4575 -1.0589 + 4767TIP3 OH236319 0.919 7.334 9.568 -0.2406 0.1435 0.1883 + 4767TIP3 H136320 0.959 7.333 9.481 1.2673 3.3449 0.7079 + 4767TIP3 H236321 0.978 7.282 9.622 1.3349 1.8251 0.1707 + 4768TIP3 OH236322 3.778 3.285 2.537 -0.7600 -0.2463 0.0326 + 4768TIP3 H136323 3.794 3.358 2.477 0.5152 -0.8531 -0.4208 + 4768TIP3 H236324 3.795 3.207 2.484 2.1675 -0.7913 1.5665 + 4769TIP3 OH236325 5.921 2.589 9.110 0.1243 0.3457 -0.1123 + 4769TIP3 H136326 5.871 2.541 9.043 -1.8986 0.6258 1.1281 + 4769TIP3 H236327 5.875 2.572 9.192 1.5422 1.4149 0.9588 + 4770TIP3 OH236328 1.431 6.154 2.844 -0.2663 -0.0611 -0.5551 + 4770TIP3 H136329 1.347 6.186 2.879 -2.2183 -1.8145 -3.2273 + 4770TIP3 H236330 1.466 6.099 2.914 -1.8777 -0.1223 0.2656 + 4771TIP3 OH236331 3.599 5.901 1.110 -0.2697 -0.2323 -0.1174 + 4771TIP3 H136332 3.642 5.853 1.180 -0.3475 1.6453 1.2916 + 4771TIP3 H236333 3.662 5.968 1.085 -0.9144 0.1807 -0.6568 + 4772TIP3 OH236334 6.186 2.674 1.139 -0.0025 -0.4376 0.1137 + 4772TIP3 H136335 6.192 2.746 1.202 -1.5113 -1.1597 1.1338 + 4772TIP3 H236336 6.247 2.608 1.171 -0.5866 -0.7014 0.6997 + 4773TIP3 OH236337 0.800 7.416 1.145 -0.5555 0.1912 0.8467 + 4773TIP3 H136338 0.740 7.345 1.167 -0.9570 0.2683 0.0550 + 4773TIP3 H236339 0.749 7.474 1.088 0.0238 0.6719 0.7998 + 4774TIP3 OH236340 7.149 4.162 7.418 -0.1690 -0.7719 -0.0837 + 4774TIP3 H136341 7.174 4.070 7.405 -0.1344 -0.7545 -0.1430 + 4774TIP3 H236342 7.123 4.192 7.331 1.5638 -0.2049 -0.4583 + 4775TIP3 OH236343 3.170 7.269 9.578 0.3752 0.2686 -0.0001 + 4775TIP3 H136344 3.094 7.324 9.599 0.1122 0.4027 -1.2101 + 4775TIP3 H236345 3.143 7.180 9.604 -0.1680 0.3283 -0.3358 + 4776TIP3 OH236346 3.426 3.032 7.811 0.5816 -0.0196 -0.6181 + 4776TIP3 H136347 3.360 2.968 7.786 1.2582 -0.8083 -0.3969 + 4776TIP3 H236348 3.499 2.981 7.843 2.2135 0.6978 -2.8871 + 4777TIP3 OH236349 6.147 6.273 9.784 -0.2151 -0.5178 0.1763 + 4777TIP3 H136350 6.177 6.182 9.787 1.7978 0.1161 1.6941 + 4777TIP3 H236351 6.197 6.311 9.711 -1.3076 -0.6621 -0.6779 + 4778TIP3 OH236352 0.496 5.220 8.529 -0.4654 0.1304 1.0784 + 4778TIP3 H136353 0.503 5.315 8.520 1.4035 0.0227 0.9985 + 4778TIP3 H236354 0.579 5.187 8.496 -0.7317 -1.4806 1.9217 + 4779TIP3 OH236355 4.377 5.088 6.566 0.7719 0.3011 -0.6723 + 4779TIP3 H136356 4.362 5.003 6.525 1.2378 0.0596 -0.3501 + 4779TIP3 H236357 4.296 5.106 6.615 0.8643 -0.1953 -0.3309 + 4780TIP3 OH236358 6.679 1.637 2.855 -0.3820 0.2221 0.1246 + 4780TIP3 H136359 6.675 1.731 2.874 -1.7838 0.3317 -0.5809 + 4780TIP3 H236360 6.612 1.598 2.912 -0.4284 -0.2250 -0.2339 + 4781TIP3 OH236361 1.563 5.425 8.394 0.3279 0.2000 0.5388 + 4781TIP3 H136362 1.616 5.390 8.322 -0.4243 -2.5125 1.1879 + 4781TIP3 H236363 1.539 5.513 8.365 3.5697 0.8377 -0.5801 + 4782TIP3 OH236364 0.436 6.579 9.815 -0.2451 0.1315 0.3439 + 4782TIP3 H136365 0.385 6.533 9.748 1.3966 1.7895 -2.1736 + 4782TIP3 H236366 0.372 6.637 9.857 -0.9543 0.4819 -1.1513 + 4783TIP3 OH236367 2.405 2.977 2.409 -0.1952 -0.5867 0.5866 + 4783TIP3 H136368 2.314 3.004 2.395 -0.5144 -1.8188 0.1491 + 4783TIP3 H236369 2.411 2.966 2.504 -1.1298 -2.4250 0.4931 + 4784TIP3 OH236370 4.336 2.676 3.235 -0.0123 0.5778 0.8073 + 4784TIP3 H136371 4.428 2.701 3.237 0.1433 0.1086 -0.0059 + 4784TIP3 H236372 4.329 2.602 3.296 0.0208 1.0097 1.3387 + 4785TIP3 OH236373 6.241 2.113 0.802 -0.4095 0.0483 -0.5866 + 4785TIP3 H136374 6.281 2.198 0.817 0.4732 -0.3673 -0.5589 + 4785TIP3 H236375 6.206 2.087 0.888 -1.1305 0.5989 -0.7033 + 4786TIP3 OH236376 0.675 1.794 7.380 0.2053 -0.1484 -0.3525 + 4786TIP3 H136377 0.731 1.746 7.441 0.7741 1.0353 0.0938 + 4786TIP3 H236378 0.714 1.777 7.294 1.1566 0.5143 -0.0653 + 4787TIP3 OH236379 5.009 2.903 9.364 0.0353 -0.0777 -0.5702 + 4787TIP3 H136380 4.931 2.877 9.314 -0.8096 -0.7960 1.0598 + 4787TIP3 H236381 4.983 2.984 9.408 0.2450 -0.2579 -0.1088 + 4788TIP3 OH236382 1.333 3.721 0.566 -0.1370 0.3177 0.3324 + 4788TIP3 H136383 1.315 3.701 0.474 -0.3648 1.6097 0.0812 + 4788TIP3 H236384 1.429 3.715 0.573 -0.1572 -0.3225 0.1556 + 4789TIP3 OH236385 6.540 0.633 1.691 0.1755 -0.5819 -0.5123 + 4789TIP3 H136386 6.490 0.578 1.631 0.6238 -0.7450 -0.7326 + 4789TIP3 H236387 6.603 0.678 1.636 -0.5008 0.5282 -0.4057 + 4790TIP3 OH236388 6.265 4.911 1.663 0.0695 0.4102 -0.0492 + 4790TIP3 H136389 6.187 4.858 1.678 -1.0350 1.7824 -0.7230 + 4790TIP3 H236390 6.312 4.867 1.592 -0.6837 0.1811 -0.4077 + 4791TIP3 OH236391 1.175 2.484 2.115 -0.3609 -0.0246 0.2769 + 4791TIP3 H136392 1.137 2.538 2.185 2.1586 1.4796 0.5887 + 4791TIP3 H236393 1.269 2.485 2.132 0.0586 -2.0063 -1.5354 + 4792TIP3 OH236394 3.537 4.240 2.375 0.4565 0.8074 0.2427 + 4792TIP3 H136395 3.509 4.149 2.379 -0.3964 0.9784 -1.2655 + 4792TIP3 H236396 3.594 4.244 2.298 -2.0978 2.1568 -1.7139 + 4793TIP3 OH236397 1.038 2.998 1.410 0.3492 0.1279 0.0698 + 4793TIP3 H136398 1.022 3.065 1.476 -0.2680 0.4909 -0.4380 + 4793TIP3 H236399 1.133 2.982 1.415 0.4204 0.6654 0.5494 + 4794TIP3 OH236400 0.297 2.318 8.096 -0.2579 0.1817 0.7511 + 4794TIP3 H136401 0.210 2.298 8.062 -0.3567 0.5869 0.7629 + 4794TIP3 H236402 0.350 2.242 8.071 -0.4498 0.2452 0.1362 + 4795TIP3 OH236403 4.019 6.935 9.856 -0.4901 0.1596 -0.0062 + 4795TIP3 H136404 3.954 6.958 9.922 0.6316 -0.4772 1.3630 + 4795TIP3 H236405 3.991 6.983 9.777 -2.8893 -0.5045 0.3688 + 4796TIP3 OH236406 2.865 6.578 2.757 0.0994 -0.0100 0.0215 + 4796TIP3 H136407 2.845 6.495 2.800 -0.5377 -0.7519 -1.6090 + 4796TIP3 H236408 2.818 6.644 2.808 -0.8096 -0.8763 0.3269 + 4797TIP3 OH236409 6.187 1.743 9.053 -0.4354 -0.0990 0.2290 + 4797TIP3 H136410 6.173 1.737 8.958 0.1168 1.0901 0.0509 + 4797TIP3 H236411 6.236 1.664 9.076 -2.3306 -1.4217 -0.1107 + 4798TIP3 OH236412 1.824 4.089 2.335 0.3078 0.1070 -0.1260 + 4798TIP3 H136413 1.797 4.012 2.386 -0.0141 0.0185 -0.4269 + 4798TIP3 H236414 1.915 4.104 2.360 0.2469 -0.1271 0.2393 + 4799TIP3 OH236415 1.551 3.152 7.381 -0.4753 -1.1082 -0.1365 + 4799TIP3 H136416 1.554 3.213 7.306 0.5188 0.6414 1.2549 + 4799TIP3 H236417 1.479 3.092 7.360 -2.7645 1.6547 -0.7923 + 4800TIP3 OH236418 2.037 1.939 8.936 0.0477 0.4328 -0.0208 + 4800TIP3 H136419 2.127 1.905 8.942 -0.1620 -0.4728 -1.5278 + 4800TIP3 H236420 1.981 1.864 8.952 -0.4284 0.5177 -1.1647 + 4801TIP3 OH236421 0.486 2.218 0.046 -0.4811 -0.0612 -0.2032 + 4801TIP3 H136422 0.561 2.271 0.017 -0.1059 -0.7888 -0.5782 + 4801TIP3 H236423 0.443 2.192 -0.035 -0.0027 -1.2758 -0.0936 + 4802TIP3 OH236424 6.295 4.696 1.147 0.3178 -0.3251 0.4105 + 4802TIP3 H136425 6.348 4.695 1.067 0.1680 -1.9277 0.3002 + 4802TIP3 H236426 6.210 4.731 1.120 0.9460 1.2269 0.3606 + 4803TIP3 OH236427 3.517 1.384 2.057 0.4877 -0.2456 -0.1303 + 4803TIP3 H136428 3.581 1.416 2.121 -1.1577 -0.7269 1.8486 + 4803TIP3 H236429 3.567 1.321 2.004 2.5137 1.9195 -1.0133 + 4804TIP3 OH236430 5.004 1.076 1.668 0.6416 -0.3415 0.3133 + 4804TIP3 H136431 4.960 1.138 1.727 -0.3314 -1.5439 0.8901 + 4804TIP3 H236432 5.095 1.106 1.666 0.1607 1.1955 0.4388 + 4805TIP3 OH236433 2.464 0.804 8.991 0.0417 0.7335 -0.0413 + 4805TIP3 H136434 2.385 0.767 9.031 0.1317 -0.7383 -1.1175 + 4805TIP3 H236435 2.432 0.866 8.927 -0.2051 0.8279 0.1704 + 4806TIP3 OH236436 2.886 3.759 8.187 0.1271 0.4344 0.6756 + 4806TIP3 H136437 2.823 3.744 8.258 -1.0860 -0.1890 -0.4824 + 4806TIP3 H236438 2.836 3.740 8.107 1.4633 1.0867 -0.3439 + 4807TIP3 OH236439 3.386 6.684 2.582 -0.3688 -0.0752 0.2597 + 4807TIP3 H136440 3.371 6.673 2.676 -0.1082 0.0048 0.3136 + 4807TIP3 H236441 3.434 6.767 2.575 1.9258 -1.3226 0.3004 + 4808TIP3 OH236442 5.664 5.019 6.611 0.0499 -0.1313 -0.6335 + 4808TIP3 H136443 5.573 4.995 6.597 -0.3873 0.2766 1.3104 + 4808TIP3 H236444 5.670 5.109 6.577 -0.7819 0.5496 0.9308 + 4809TIP3 OH236445 3.147 6.306 0.110 -0.3363 0.0461 -0.1345 + 4809TIP3 H136446 3.170 6.385 0.159 1.5651 -0.6259 0.1306 + 4809TIP3 H236447 3.066 6.329 0.065 -0.3498 1.8145 0.7031 + 4810TIP3 OH236448 6.694 5.456 1.419 -0.2959 0.3729 0.7034 + 4810TIP3 H136449 6.620 5.474 1.362 -0.7829 -0.5965 1.0085 + 4810TIP3 H236450 6.768 5.444 1.360 -0.5898 0.3301 0.3446 + 4811TIP3 OH236451 2.878 1.921 0.990 0.3689 0.6624 0.0798 + 4811TIP3 H136452 2.902 2.009 0.963 -0.1938 0.4026 -1.3664 + 4811TIP3 H236453 2.794 1.932 1.036 -0.4571 0.7378 -1.3981 + 4812TIP3 OH236454 2.709 6.017 1.438 0.7663 0.1289 0.2184 + 4812TIP3 H136455 2.651 6.021 1.513 0.8744 -0.0300 0.3099 + 4812TIP3 H236456 2.796 6.002 1.475 1.3054 2.9721 0.2804 + 4813TIP3 OH236457 6.653 0.130 0.289 -0.2890 -0.0143 0.1701 + 4813TIP3 H136458 6.726 0.138 0.351 0.5001 0.9144 -0.8398 + 4813TIP3 H236459 6.614 0.217 0.287 0.1315 0.1550 -1.1371 + 4814TIP3 OH236460 0.699 1.453 9.442 0.3911 0.3121 -0.7404 + 4814TIP3 H136461 0.615 1.473 9.484 1.2108 1.2949 0.5155 + 4814TIP3 H236462 0.687 1.366 9.406 -0.9476 0.1366 0.0265 + 4815TIP3 OH236463 5.283 5.768 9.965 -0.3367 0.3388 0.1939 + 4815TIP3 H136464 5.316 5.791 9.879 1.4526 1.0543 1.0234 + 4815TIP3 H236465 5.301 5.674 9.974 -1.3888 0.0476 -0.5399 + 4816TIP3 OH236466 5.501 1.169 9.854 -0.2128 0.2479 0.0722 + 4816TIP3 H136467 5.483 1.081 9.819 -1.2654 -0.4049 2.0615 + 4816TIP3 H236468 5.431 1.224 9.818 0.9300 0.5163 -1.8573 + 4817TIP3 OH236469 1.631 3.352 0.820 -0.3481 0.0492 0.3249 + 4817TIP3 H136470 1.567 3.420 0.845 -0.3587 -0.2486 1.1660 + 4817TIP3 H236471 1.585 3.300 0.755 -0.0945 1.2419 -0.8566 + 4818TIP3 OH236472 2.824 3.465 9.712 -0.0671 -0.1650 0.0507 + 4818TIP3 H136473 2.843 3.541 9.657 -1.1822 0.9389 1.1223 + 4818TIP3 H236474 2.865 3.485 9.796 1.1429 -1.5824 -0.1620 + 4819TIP3 OH236475 6.913 4.477 9.841 0.4518 0.6815 -0.3855 + 4819TIP3 H136476 6.891 4.516 9.926 -1.7256 -1.1006 -0.0379 + 4819TIP3 H236477 6.878 4.538 9.776 1.6709 1.7976 -0.0368 + 4820TIP3 OH236478 6.089 4.186 9.297 0.0926 -0.2486 0.9275 + 4820TIP3 H136479 6.175 4.145 9.288 0.9175 1.7952 -1.7957 + 4820TIP3 H236480 6.097 4.244 9.374 0.7783 -0.8593 1.3222 + 4821TIP3 OH236481 4.981 5.629 7.341 -0.3799 0.3863 -0.4431 + 4821TIP3 H136482 4.924 5.553 7.331 -0.0714 0.1287 -0.2734 + 4821TIP3 H236483 4.992 5.639 7.436 -1.2069 1.2431 -0.4234 + 4822TIP3 OH236484 0.872 6.242 0.483 -0.0124 0.0589 0.1768 + 4822TIP3 H136485 0.930 6.245 0.560 0.5811 -0.1719 -0.2504 + 4822TIP3 H236486 0.927 6.276 0.412 -1.1209 2.0726 0.1974 + 4823TIP3 OH236487 3.545 2.228 7.192 0.0729 0.4536 -0.4207 + 4823TIP3 H136488 3.494 2.194 7.119 -4.4078 0.9140 2.1135 + 4823TIP3 H236489 3.530 2.322 7.191 1.6362 0.7410 -0.0094 + 4824TIP3 OH236490 3.114 4.273 0.770 -0.2111 0.1448 -0.2443 + 4824TIP3 H136491 3.176 4.345 0.784 -0.4381 0.5125 -1.0999 + 4824TIP3 H236492 3.033 4.303 0.811 -0.2193 0.2396 -0.3315 + 4825TIP3 OH236493 1.268 5.326 8.282 0.4421 -0.7855 0.1947 + 4825TIP3 H136494 1.321 5.246 8.285 2.5144 0.4548 -0.9143 + 4825TIP3 H236495 1.241 5.333 8.190 1.8609 0.6922 -0.1611 + 4826TIP3 OH236496 4.180 7.533 2.282 -0.5276 0.8033 -0.6203 + 4826TIP3 H136497 4.160 7.619 2.319 -0.8337 0.2839 0.4391 + 4826TIP3 H236498 4.185 7.549 2.188 -1.9743 1.7174 -0.5729 + 4827TIP3 OH236499 4.327 5.573 1.128 -0.1758 0.0485 0.5708 + 4827TIP3 H136500 4.284 5.622 1.198 0.0352 -0.3109 0.9590 + 4827TIP3 H236501 4.414 5.554 1.162 0.2027 0.5501 -0.1106 + 4828TIP3 OH236502 7.126 7.263 8.493 0.1148 -0.5935 0.0745 + 4828TIP3 H136503 7.092 7.212 8.419 -1.2717 1.6820 -0.9569 + 4828TIP3 H236504 7.218 7.277 8.473 -0.3250 0.3029 -1.4516 + 4829TIP3 OH236505 0.478 3.046 7.736 0.0480 0.1408 -0.8274 + 4829TIP3 H136506 0.482 3.130 7.691 0.4572 0.2580 -0.5832 + 4829TIP3 H236507 0.434 3.065 7.819 3.2201 0.9073 0.8617 + 4830TIP3 OH236508 4.629 3.068 1.798 0.6553 0.5087 0.0616 + 4830TIP3 H136509 4.661 3.106 1.716 0.6125 1.3954 0.4467 + 4830TIP3 H236510 4.708 3.040 1.843 0.8148 1.5752 0.4652 + 4831TIP3 OH236511 3.432 6.923 3.015 0.2676 -0.4354 0.0068 + 4831TIP3 H136512 3.473 6.840 2.991 1.0960 -0.3014 0.8800 + 4831TIP3 H236513 3.484 6.955 3.089 -1.2390 -0.1038 0.9822 + 4832TIP3 OH236514 6.567 0.253 2.099 0.3707 -0.0113 -0.2192 + 4832TIP3 H136515 6.583 0.160 2.085 -0.5679 -0.0950 -0.8453 + 4832TIP3 H236516 6.522 0.258 2.183 0.6259 -0.0957 -0.0767 + 4833TIP3 OH236517 5.744 5.937 0.215 0.2830 -0.7204 0.4244 + 4833TIP3 H136518 5.814 5.938 0.150 0.9742 1.4885 1.1400 + 4833TIP3 H236519 5.786 5.905 0.294 -0.1006 -1.5748 0.2944 + 4834TIP3 OH236520 6.867 2.414 0.438 0.4275 -0.2517 -0.4839 + 4834TIP3 H136521 6.786 2.461 0.457 0.2910 -0.2715 -0.9957 + 4834TIP3 H236522 6.845 2.356 0.366 0.7309 -0.7340 -0.1937 + 4835TIP3 OH236523 0.491 0.715 2.022 -0.5809 0.2260 0.2360 + 4835TIP3 H136524 0.443 0.633 2.014 -0.3435 0.1780 -0.8483 + 4835TIP3 H236525 0.548 0.702 2.097 -0.9237 -0.4024 0.3971 + 4836TIP3 OH236526 7.239 3.588 9.290 0.0887 -0.3176 0.4212 + 4836TIP3 H136527 7.154 3.619 9.260 -0.2550 -1.3850 0.2577 + 4836TIP3 H236528 7.301 3.619 9.223 -0.3461 -0.6297 -0.1300 + 4837TIP3 OH236529 3.969 5.804 7.113 0.4129 0.3955 -0.0138 + 4837TIP3 H136530 3.965 5.865 7.039 2.3227 -0.6633 -1.0619 + 4837TIP3 H236531 4.006 5.724 7.077 -2.0958 -1.5059 1.3031 + 4838TIP3 OH236532 2.242 6.671 1.887 -0.4418 -0.5591 0.0442 + 4838TIP3 H136533 2.256 6.581 1.917 1.3396 -0.1337 0.5926 + 4838TIP3 H236534 2.259 6.668 1.793 0.1780 -0.7026 0.1540 + 4839TIP3 OH236535 4.313 6.602 8.836 0.1465 -0.0578 -0.6634 + 4839TIP3 H136536 4.230 6.643 8.813 1.2425 1.9127 -1.3441 + 4839TIP3 H236537 4.298 6.508 8.823 -2.9109 -0.1967 2.3368 + 4840TIP3 OH236538 7.516 0.794 8.428 -0.0453 0.3554 0.8474 + 4840TIP3 H136539 7.529 0.704 8.400 -2.1512 0.5525 -1.1124 + 4840TIP3 H236540 7.547 0.846 8.354 -1.6118 1.0990 0.6805 + 4841TIP3 OH236541 3.301 1.442 7.016 0.1276 -0.3511 0.1993 + 4841TIP3 H136542 3.206 1.452 7.026 0.2370 -1.1899 2.8579 + 4841TIP3 H236543 3.313 1.352 6.989 0.1760 -0.5571 0.8775 + 4842TIP3 OH236544 6.662 5.654 9.719 -0.0802 0.2695 -0.2485 + 4842TIP3 H136545 6.635 5.576 9.767 -0.3290 -0.0101 -0.8398 + 4842TIP3 H236546 6.648 5.632 9.627 0.2483 0.8578 -0.4430 + 4843TIP3 OH236547 2.967 1.001 7.815 -0.7113 0.2513 0.4841 + 4843TIP3 H136548 2.955 0.916 7.773 -0.1375 0.3989 0.0058 + 4843TIP3 H236549 3.041 0.988 7.875 0.5132 0.8417 -0.8462 + 4844TIP3 OH236550 3.041 1.628 2.149 -0.9842 -0.4650 0.0771 + 4844TIP3 H136551 3.113 1.584 2.194 -0.2225 -1.4090 -1.9345 + 4844TIP3 H236552 2.981 1.558 2.124 -0.2217 -0.3581 -2.3461 + 4845TIP3 OH236553 7.069 3.747 2.658 0.4161 0.2158 0.4210 + 4845TIP3 H136554 7.159 3.728 2.683 0.6686 -1.1674 -1.3461 + 4845TIP3 H236555 7.072 3.754 2.562 -1.6912 -1.9756 0.1077 + 4846TIP3 OH236556 6.467 7.403 1.837 -0.2994 0.3028 0.1129 + 4846TIP3 H136557 6.430 7.484 1.872 1.1757 0.8717 0.4624 + 4846TIP3 H236558 6.561 7.410 1.856 0.3363 -0.1206 -2.4488 + 4847TIP3 OH236559 3.083 3.915 1.036 0.8516 -0.5755 -0.3044 + 4847TIP3 H136560 3.099 3.866 1.116 -0.3013 -0.2293 0.1575 + 4847TIP3 H236561 3.046 3.851 0.975 1.7310 -0.8389 -0.5777 + 4848TIP3 OH236562 5.879 7.285 0.447 0.5278 0.1111 0.5736 + 4848TIP3 H136563 5.810 7.349 0.467 -1.0828 -0.8722 -1.4889 + 4848TIP3 H236564 5.923 7.271 0.531 -1.1649 1.4747 1.7683 + 4849TIP3 OH236565 2.360 6.411 7.555 -0.1070 0.0349 -0.6711 + 4849TIP3 H136566 2.368 6.316 7.568 1.5905 0.2332 -0.0171 + 4849TIP3 H236567 2.284 6.421 7.498 -1.5040 -1.5843 0.8098 + 4850TIP3 OH236568 7.579 0.040 8.622 0.0683 -0.0699 0.2613 + 4850TIP3 H136569 7.555 0.031 8.530 -0.4574 -0.1340 0.4014 + 4850TIP3 H236570 7.535 -0.033 8.665 0.8540 -0.4321 0.4654 + 4851TIP3 OH236571 5.355 5.616 1.815 -0.0473 0.2044 -0.2414 + 4851TIP3 H136572 5.370 5.579 1.902 -0.9092 -0.3809 -0.3322 + 4851TIP3 H236573 5.384 5.547 1.755 0.1514 0.4431 -0.4204 + 4852TIP3 OH236574 5.402 2.149 9.446 0.3936 -0.7484 0.5554 + 4852TIP3 H136575 5.343 2.093 9.395 -1.1710 -0.3424 1.8252 + 4852TIP3 H236576 5.410 2.228 9.394 -0.2580 -0.7813 0.3905 + 4853TIP3 OH236577 2.408 2.134 1.466 0.1207 -0.0265 0.0713 + 4853TIP3 H136578 2.488 2.123 1.518 1.8804 -2.6770 -2.8263 + 4853TIP3 H236579 2.381 2.045 1.444 -1.7731 0.8833 -1.6664 + 4854TIP3 OH236580 3.246 5.476 7.562 0.2018 0.1689 -0.0380 + 4854TIP3 H136581 3.326 5.449 7.517 0.8712 0.2625 1.0294 + 4854TIP3 H236582 3.211 5.547 7.509 1.9597 1.5202 0.4937 + 4855TIP3 OH236583 2.566 6.610 9.450 -0.1309 -0.4081 -0.3667 + 4855TIP3 H136584 2.586 6.535 9.507 0.4945 -0.6465 -0.8894 + 4855TIP3 H236585 2.652 6.639 9.418 -0.2704 1.1750 0.6223 + 4856TIP3 OH236586 6.666 1.928 2.555 0.0477 0.1441 0.1175 + 4856TIP3 H136587 6.756 1.949 2.583 -0.2277 0.4953 0.7798 + 4856TIP3 H236588 6.617 1.923 2.637 -0.7155 0.8136 -0.2819 + 4857TIP3 OH236589 0.191 0.372 7.773 0.1593 -0.2612 -1.3489 + 4857TIP3 H136590 0.143 0.449 7.741 0.0262 -0.2048 -1.0195 + 4857TIP3 H236591 0.237 0.403 7.851 -0.1352 -0.5840 -1.0394 + 4858TIP3 OH236592 0.345 3.145 8.832 0.8703 0.3156 -0.7794 + 4858TIP3 H136593 0.289 3.149 8.755 1.3648 -1.6887 -1.2931 + 4858TIP3 H236594 0.433 3.158 8.798 1.0110 0.3541 -0.4054 + 4859TIP3 OH236595 2.950 3.517 7.725 0.4373 -0.0676 -0.0377 + 4859TIP3 H136596 2.941 3.607 7.756 2.7683 0.2349 -0.0502 + 4859TIP3 H236597 2.941 3.523 7.630 0.8650 0.2224 -0.0645 + 4860TIP3 OH236598 5.956 6.686 1.591 -0.2231 -0.2263 -0.6221 + 4860TIP3 H136599 5.891 6.755 1.578 -1.1372 -1.1020 -0.8429 + 4860TIP3 H236600 6.041 6.729 1.579 -0.5153 1.7539 3.0773 + 4861TIP3 OH236601 2.287 7.536 1.648 0.2467 -0.2802 0.0032 + 4861TIP3 H136602 2.270 7.474 1.578 -0.9689 0.8232 -0.7169 + 4861TIP3 H236603 2.367 7.581 1.622 -0.5123 0.5219 -0.9773 + 4862TIP3 OH236604 7.071 7.541 7.318 -0.0547 0.0819 -0.5103 + 4862TIP3 H136605 7.113 7.605 7.376 2.0449 -1.0048 -0.7229 + 4862TIP3 H236606 7.039 7.593 7.245 -2.8924 1.5166 1.5317 + 4863TIP3 OH236607 1.659 4.898 1.904 -0.1181 -0.0585 -0.6380 + 4863TIP3 H136608 1.564 4.898 1.891 -0.3672 0.1040 0.9889 + 4863TIP3 H236609 1.670 4.909 1.998 1.5313 0.2183 -0.8391 + 4864TIP3 OH236610 7.201 0.933 2.597 0.1087 0.6211 0.3047 + 4864TIP3 H136611 7.125 0.880 2.622 0.1174 0.0027 -0.9016 + 4864TIP3 H236612 7.203 1.004 2.662 -2.0628 1.1994 -0.1500 + 4865TIP3 OH236613 5.652 3.360 9.021 0.6773 0.0558 -0.2868 + 4865TIP3 H136614 5.610 3.446 9.016 -1.8611 -1.1632 -2.9113 + 4865TIP3 H236615 5.707 3.356 8.942 1.4597 -0.4259 0.2695 + 4866TIP3 OH236616 7.168 3.500 1.507 -0.0024 -0.2064 -0.2309 + 4866TIP3 H136617 7.215 3.584 1.505 -0.6568 0.2556 1.4180 + 4866TIP3 H236618 7.097 3.515 1.570 0.2252 -2.1703 0.5505 + 4867TIP3 OH236619 1.668 6.376 7.377 -0.2757 -0.0462 0.5063 + 4867TIP3 H136620 1.684 6.333 7.461 1.4147 -1.7259 -0.6084 + 4867TIP3 H236621 1.622 6.311 7.325 0.8469 0.0478 -0.6597 + 4868TIP3 OH236622 6.214 7.557 0.935 0.4170 -0.0457 0.2168 + 4868TIP3 H136623 6.251 7.598 0.856 1.0398 0.0950 0.5724 + 4868TIP3 H236624 6.120 7.564 0.923 0.4918 1.4789 0.2368 + 4869TIP3 OH236625 2.236 3.467 8.319 0.1403 -0.2463 0.0537 + 4869TIP3 H136626 2.148 3.503 8.328 0.0577 0.3413 -2.3250 + 4869TIP3 H236627 2.289 3.515 8.383 -0.9822 0.5160 0.4293 + 4870TIP3 OH236628 3.053 7.539 7.792 0.5686 -0.4756 0.1016 + 4870TIP3 H136629 3.108 7.463 7.773 0.7034 -0.0237 -1.5306 + 4870TIP3 H236630 2.986 7.537 7.723 -0.4688 -0.0745 1.0716 + 4871TIP3 OH236631 1.227 2.646 7.272 -0.2275 -0.4720 0.2739 + 4871TIP3 H136632 1.244 2.592 7.195 2.0505 0.6410 -0.0987 + 4871TIP3 H236633 1.185 2.725 7.236 2.2929 0.7641 -0.1517 + 4872TIP3 OH236634 1.271 6.366 8.878 -0.0809 0.2769 0.0860 + 4872TIP3 H136635 1.354 6.389 8.920 -0.3817 0.7194 0.4538 + 4872TIP3 H236636 1.216 6.334 8.950 0.0892 -0.9725 -0.3035 + 4873TIP3 OH236637 5.597 3.798 0.592 -0.0731 -0.8283 0.2114 + 4873TIP3 H136638 5.532 3.770 0.527 -0.1675 1.4227 -0.7666 + 4873TIP3 H236639 5.562 3.766 0.675 -1.2825 -1.5912 -0.5491 + 4874TIP3 OH236640 5.596 6.948 7.078 -0.0622 -0.0114 -0.9873 + 4874TIP3 H136641 5.510 6.989 7.089 1.0132 1.7965 1.5392 + 4874TIP3 H236642 5.577 6.854 7.080 -1.9071 0.2980 1.1266 + 4875TIP3 OH236643 6.324 6.087 0.118 -0.3023 0.3258 0.3516 + 4875TIP3 H136644 6.305 6.066 0.027 -0.6246 -2.5141 0.9657 + 4875TIP3 H236645 6.238 6.090 0.160 -0.1325 1.2200 0.6566 + 4876TIP3 OH236646 0.730 2.254 2.299 0.1942 -0.0760 0.3139 + 4876TIP3 H136647 0.680 2.276 2.378 0.1176 0.4407 0.1214 + 4876TIP3 H236648 0.790 2.185 2.327 0.7722 0.7015 1.0436 + 4877TIP3 OH236649 1.173 3.510 1.424 0.3289 -0.0255 -0.2689 + 4877TIP3 H136650 1.086 3.547 1.414 -0.3407 -1.3085 0.6135 + 4877TIP3 H236651 1.227 3.582 1.457 -1.2801 -0.1284 2.9053 + 4878TIP3 OH236652 2.962 6.419 1.974 0.6041 -0.0417 0.3923 + 4878TIP3 H136653 2.964 6.513 1.956 -0.0141 -0.3128 -1.3291 + 4878TIP3 H236654 3.033 6.404 2.036 0.0246 1.7056 1.5548 + 4879TIP3 OH236655 1.058 7.268 3.305 -0.3442 0.0298 0.9397 + 4879TIP3 H136656 0.998 7.321 3.357 -1.6225 0.7582 -1.1348 + 4879TIP3 H236657 1.003 7.232 3.235 1.4089 -0.3122 -0.3136 + 4880TIP3 OH236658 3.462 1.586 8.784 -0.5869 0.0514 0.5733 + 4880TIP3 H136659 3.442 1.667 8.831 0.9926 0.4242 0.6493 + 4880TIP3 H236660 3.396 1.581 8.715 -1.5397 0.6720 1.4047 + 4881TIP3 OH236661 7.011 6.626 1.848 0.2023 -0.2835 -0.4768 + 4881TIP3 H136662 7.079 6.690 1.828 0.1161 -0.3229 -0.9067 + 4881TIP3 H236663 7.041 6.546 1.805 -0.0497 -0.3369 -0.5529 + 4882TIP3 OH236664 6.063 2.190 1.640 0.5167 -0.4097 -0.0731 + 4882TIP3 H136665 6.122 2.253 1.599 -1.8383 1.0926 -1.4329 + 4882TIP3 H236666 6.098 2.176 1.727 1.7100 2.0246 -0.0862 + 4883TIP3 OH236667 4.915 3.583 2.291 -0.6504 -0.1428 0.0977 + 4883TIP3 H136668 4.875 3.633 2.220 -2.1787 -1.7592 -0.2506 + 4883TIP3 H236669 5.009 3.597 2.280 -0.7296 -1.3172 -3.0813 + 4884TIP3 OH236670 7.148 1.424 7.818 0.0415 -0.0984 -0.3934 + 4884TIP3 H136671 7.182 1.488 7.754 1.7942 -1.0815 -0.5177 + 4884TIP3 H236672 7.089 1.475 7.873 1.3320 1.6504 -0.5132 + 4885TIP3 OH236673 0.901 0.417 8.112 0.2138 -0.2003 0.1520 + 4885TIP3 H136674 0.913 0.332 8.155 0.9497 0.2550 0.8851 + 4885TIP3 H236675 0.858 0.397 8.029 0.1302 -1.2601 0.4455 + 4886TIP3 OH236676 1.426 5.490 2.430 -0.4462 -0.5149 0.0467 + 4886TIP3 H136677 1.390 5.441 2.504 -0.7326 -0.7449 -0.2414 + 4886TIP3 H236678 1.353 5.545 2.400 -0.6780 -1.2222 -0.7454 + 4887TIP3 OH236679 2.345 1.171 7.904 -0.2534 0.1672 0.7877 + 4887TIP3 H136680 2.433 1.207 7.894 -1.2442 2.4128 -0.7524 + 4887TIP3 H236681 2.314 1.159 7.814 -1.8988 0.4810 1.2793 + 4888TIP3 OH236682 3.024 2.609 8.913 -0.2658 0.2952 0.4478 + 4888TIP3 H136683 2.958 2.646 8.854 -2.2890 -0.6842 2.0006 + 4888TIP3 H236684 3.003 2.516 8.918 1.7833 -0.2181 0.3642 + 4889TIP3 OH236685 4.297 6.386 0.668 0.5422 -0.4962 0.0363 + 4889TIP3 H136686 4.378 6.431 0.692 0.7225 -0.2709 -0.9497 + 4889TIP3 H236687 4.326 6.297 0.646 0.8657 0.0991 -2.2411 + 4890TIP3 OH236688 0.386 0.611 6.536 -0.0044 0.2363 0.2114 + 4890TIP3 H136689 0.461 0.574 6.489 -0.8531 -0.3619 -0.7066 + 4890TIP3 H236690 0.410 0.603 6.629 0.9524 -0.1984 -0.0574 + 4891TIP3 OH236691 5.577 6.360 1.109 -0.3445 0.2613 -0.0306 + 4891TIP3 H136692 5.526 6.376 1.188 -1.0464 -0.2134 -0.3667 + 4891TIP3 H236693 5.511 6.332 1.044 0.5073 -1.8193 -0.0574 + 4892TIP3 OH236694 3.179 7.451 8.532 0.8301 0.2341 -0.1227 + 4892TIP3 H136695 3.158 7.495 8.615 0.4402 0.1668 -0.1849 + 4892TIP3 H236696 3.095 7.424 8.497 1.1472 -1.7392 0.5541 + 4893TIP3 OH236697 1.473 4.334 7.071 -0.3771 0.3800 0.0359 + 4893TIP3 H136698 1.514 4.354 6.986 -2.2390 0.1946 -0.9709 + 4893TIP3 H236699 1.502 4.246 7.092 0.7864 0.7462 0.0408 + 4894TIP3 OH236700 5.598 5.854 6.860 -0.2218 0.2656 -0.5234 + 4894TIP3 H136701 5.583 5.802 6.781 0.5768 -3.3624 1.4874 + 4894TIP3 H236702 5.692 5.867 6.862 -0.3730 1.5100 -0.7793 + 4895TIP3 OH236703 7.167 3.077 1.736 -0.2497 0.1570 0.8670 + 4895TIP3 H136704 7.200 3.138 1.671 -1.1351 0.6897 0.9074 + 4895TIP3 H236705 7.221 3.094 1.814 -0.0475 0.4070 0.6743 + 4896TIP3 OH236706 7.162 1.889 0.526 0.3744 0.3889 -0.1448 + 4896TIP3 H136707 7.245 1.843 0.540 0.5623 0.7866 0.0651 + 4896TIP3 H236708 7.099 1.819 0.508 0.6327 0.0375 0.2789 + 4897TIP3 OH236709 3.769 3.521 2.383 -0.0400 -0.5971 -0.9057 + 4897TIP3 H136710 3.699 3.488 2.326 -0.7569 -1.3000 0.3279 + 4897TIP3 H236711 3.791 3.606 2.347 -1.6844 -0.2763 -1.2432 + 4898TIP3 OH236712 6.012 0.479 1.292 0.0852 0.1190 -0.0970 + 4898TIP3 H136713 6.087 0.422 1.308 -0.1037 -0.6397 -1.6787 + 4898TIP3 H236714 6.038 0.531 1.216 -0.3109 1.1408 0.4442 + 4899TIP3 OH236715 2.697 6.690 7.859 -0.4844 -0.5902 -0.5851 + 4899TIP3 H136716 2.645 6.754 7.907 -0.0939 -0.4711 -0.3131 + 4899TIP3 H236717 2.636 6.619 7.838 -0.7694 -0.4158 -0.3413 + 4900TIP3 OH236718 6.331 7.247 1.359 0.4722 0.1472 0.0070 + 4900TIP3 H136719 6.320 7.264 1.453 -1.0005 -1.2279 0.1437 + 4900TIP3 H236720 6.371 7.161 1.355 -0.8440 -0.4740 -0.5837 + 4901TIP3 OH236721 3.158 6.340 9.203 -0.4363 -0.0521 0.2679 + 4901TIP3 H136722 3.199 6.253 9.201 -0.3528 -0.0712 1.8557 + 4901TIP3 H236723 3.216 6.394 9.150 0.5032 -0.5544 0.7644 + 4902TIP3 OH236724 6.461 7.247 6.946 -0.0808 0.1940 -0.6497 + 4902TIP3 H136725 6.458 7.177 6.880 0.4405 -0.6348 0.1720 + 4902TIP3 H236726 6.466 7.328 6.895 -0.0060 -0.4043 -1.6279 + 4903TIP3 OH236727 1.481 2.139 0.210 0.2106 0.0280 0.0626 + 4903TIP3 H136728 1.444 2.061 0.252 0.6135 0.9576 2.2787 + 4903TIP3 H236729 1.557 2.106 0.161 -1.0159 -1.2809 -1.0549 + 4904TIP3 OH236730 1.730 6.346 7.960 -0.0767 0.1958 0.9438 + 4904TIP3 H136731 1.654 6.289 7.947 -0.0047 -0.6688 3.6766 + 4904TIP3 H236732 1.724 6.372 8.052 3.1424 -0.2596 1.3883 + 4905TIP3 OH236733 2.590 5.844 9.132 -1.1334 0.5046 -0.7012 + 4905TIP3 H136734 2.639 5.918 9.168 -0.3870 -0.3079 0.0179 + 4905TIP3 H236735 2.583 5.863 9.039 -0.8350 1.4182 -0.5470 + 4906TIP3 OH236736 4.293 0.470 0.388 0.1129 -0.0252 -0.2312 + 4906TIP3 H136737 4.290 0.409 0.314 1.0805 -0.7500 0.3086 + 4906TIP3 H236738 4.355 0.538 0.361 -0.0420 0.0720 -0.3458 + 4907TIP3 OH236739 3.587 1.549 0.626 0.6918 0.2384 0.3856 + 4907TIP3 H136740 3.606 1.642 0.622 -0.7884 0.5634 0.0074 + 4907TIP3 H236741 3.647 1.509 0.563 1.6667 0.8610 0.9095 + 4908TIP3 OH236742 3.314 7.128 7.664 0.3050 -0.3888 -0.0182 + 4908TIP3 H136743 3.350 7.135 7.575 -2.0323 -0.5111 -1.0525 + 4908TIP3 H236744 3.360 7.055 7.704 1.8654 0.0865 -0.8709 + 4909TIP3 OH236745 6.035 0.165 2.122 0.0008 0.2708 0.0716 + 4909TIP3 H136746 6.008 0.132 2.037 -0.0474 0.9022 -0.1669 + 4909TIP3 H236747 6.052 0.258 2.107 2.6167 -0.1180 0.1357 + 4910TIP3 OH236748 7.466 7.472 1.795 -0.7231 -0.0844 0.1391 + 4910TIP3 H136749 7.481 7.507 1.883 0.5991 -0.8180 0.2316 + 4910TIP3 H236750 7.375 7.494 1.776 -1.7352 -1.7157 2.5520 + 4911TIP3 OH236751 0.337 0.241 2.026 0.4164 -0.2528 0.5037 + 4911TIP3 H136752 0.349 0.149 2.000 1.6803 -0.0397 0.2637 + 4911TIP3 H236753 0.424 0.280 2.016 -0.5047 1.4955 -1.3649 + 4912TIP3 OH236754 1.100 6.253 0.311 -0.3596 -0.2020 0.0948 + 4912TIP3 H136755 1.130 6.204 0.387 -1.2821 -0.5257 0.2622 + 4912TIP3 H236756 1.155 6.223 0.239 0.8368 0.4498 0.7210 + 4913TIP3 OH236757 5.828 2.536 2.356 -0.2492 -0.0593 -0.5685 + 4913TIP3 H136758 5.783 2.451 2.362 0.1067 -0.2278 -0.2894 + 4913TIP3 H236759 5.898 2.521 2.293 1.8927 -0.9199 1.8592 + 4914TIP3 OH236760 0.006 3.997 2.464 0.6513 0.0155 -0.0104 + 4914TIP3 H136761 0.000 3.930 2.396 0.7456 0.7532 -0.7540 + 4914TIP3 H236762 0.096 3.991 2.496 0.0059 -1.8632 1.6635 + 4915TIP3 OH236763 7.159 1.259 8.076 0.1349 -0.0881 -0.3042 + 4915TIP3 H136764 7.117 1.186 8.030 0.2835 -0.9308 0.8493 + 4915TIP3 H236765 7.110 1.336 8.048 -0.6045 -0.7458 -0.8690 + 4916TIP3 OH236766 4.615 3.251 2.210 -0.7472 -0.0458 -0.4403 + 4916TIP3 H136767 4.529 3.263 2.170 -1.2112 -0.7622 0.3034 + 4916TIP3 H236768 4.606 3.285 2.299 0.2408 1.4243 -0.8706 + 4917TIP3 OH236769 2.120 3.232 9.549 -0.0857 0.3667 -0.8300 + 4917TIP3 H136770 2.185 3.204 9.484 0.3386 -0.5310 -0.0546 + 4917TIP3 H236771 2.036 3.223 9.504 0.1070 -1.3409 -0.9347 + 4918TIP3 OH236772 4.429 3.732 7.019 0.2865 -0.4605 0.2570 + 4918TIP3 H136773 4.397 3.800 6.960 -1.4771 -2.1814 -0.8935 + 4918TIP3 H236774 4.506 3.696 6.975 0.4090 -0.1235 0.1967 + 4919TIP3 OH236775 5.073 2.331 8.753 0.2651 0.1487 0.6786 + 4919TIP3 H136776 5.109 2.257 8.802 1.2365 0.6262 0.7041 + 4919TIP3 H236777 5.062 2.400 8.819 -1.4511 -0.2307 0.8268 + 4920TIP3 OH236778 3.186 6.281 8.131 0.4362 -0.2251 0.6824 + 4920TIP3 H136779 3.267 6.232 8.116 2.1152 1.8294 2.4035 + 4920TIP3 H236780 3.154 6.248 8.216 0.5450 0.3198 0.9373 + 4921TIP3 OH236781 7.266 1.949 2.207 -1.0575 -0.8095 0.5535 + 4921TIP3 H136782 7.238 1.986 2.123 -1.6286 -0.6143 0.8299 + 4921TIP3 H236783 7.273 2.025 2.265 -0.3633 -0.9052 0.6083 + 4922TIP3 OH236784 2.833 1.442 8.905 0.4648 -0.5225 0.1735 + 4922TIP3 H136785 2.749 1.424 8.948 -0.1349 1.2113 -0.2095 + 4922TIP3 H236786 2.819 1.418 8.814 -0.4900 2.0543 -0.4410 + 4923TIP3 OH236787 4.112 2.341 0.355 0.9498 -0.1771 0.3130 + 4923TIP3 H136788 4.023 2.357 0.325 0.4133 -1.1427 1.3376 + 4923TIP3 H236789 4.129 2.411 0.418 0.2372 -0.9895 1.4526 + 4924TIP3 OH236790 5.455 2.998 1.813 -0.1753 0.2739 -0.1516 + 4924TIP3 H136791 5.467 2.919 1.761 -0.3625 0.7071 -0.8782 + 4924TIP3 H236792 5.392 3.050 1.762 1.7350 1.9601 -0.9425 + 4925TIP3 OH236793 1.519 3.867 9.802 -0.2554 -0.2408 -0.1717 + 4925TIP3 H136794 1.587 3.804 9.826 0.5852 -0.1428 -2.1014 + 4925TIP3 H236795 1.438 3.827 9.833 0.4742 -1.3160 0.4298 + 4926TIP3 OH236796 0.860 4.377 7.784 0.5612 -0.0227 0.2445 + 4926TIP3 H136797 0.907 4.304 7.742 0.6816 0.2346 -0.0724 + 4926TIP3 H236798 0.799 4.408 7.717 -1.2814 -1.4169 1.1769 + 4927TIP3 OH236799 5.651 5.161 6.918 -0.3674 0.7281 -0.2615 + 4927TIP3 H136800 5.615 5.221 6.853 0.0406 1.7627 0.4382 + 4927TIP3 H236801 5.682 5.086 6.867 0.4252 1.7411 -1.3277 + 4928TIP3 OH236802 0.334 6.466 0.228 0.2349 0.3234 0.3128 + 4928TIP3 H136803 0.404 6.531 0.223 2.6144 -2.1525 -3.2868 + 4928TIP3 H236804 0.366 6.401 0.290 -0.5562 0.8041 1.2632 + 4929TIP3 OH236805 0.198 2.291 1.771 0.4164 -0.7941 -0.3296 + 4929TIP3 H136806 0.184 2.381 1.800 -1.3136 -1.5936 1.5423 + 4929TIP3 H236807 0.112 2.261 1.744 1.0231 -1.8405 -1.1807 + 4930TIP3 OH236808 2.736 6.878 3.151 -0.2943 0.0491 0.4155 + 4930TIP3 H136809 2.699 6.822 3.083 0.3669 1.4623 -1.1837 + 4930TIP3 H236810 2.806 6.926 3.107 -0.0136 1.2053 2.0303 + 4931TIP3 OH236811 3.882 3.114 2.346 0.0533 0.4767 0.2607 + 4931TIP3 H136812 3.896 3.031 2.301 -0.2589 1.8819 -2.6449 + 4931TIP3 H236813 3.964 3.129 2.394 0.7268 -0.7599 -0.4430 + 4932TIP3 OH236814 2.817 0.766 0.842 -1.0322 0.3209 -0.5345 + 4932TIP3 H136815 2.825 0.764 0.938 -3.2285 0.0014 -0.2911 + 4932TIP3 H236816 2.787 0.855 0.823 -1.2513 0.1806 -0.8446 + 4933TIP3 OH236817 4.782 4.338 7.406 0.0612 -0.0539 0.3040 + 4933TIP3 H136818 4.780 4.283 7.328 1.3758 -0.0150 0.2199 + 4933TIP3 H236819 4.770 4.427 7.373 0.5158 -0.0477 0.1528 + 4934TIP3 OH236820 5.572 2.822 6.523 0.1858 -0.7165 -0.1572 + 4934TIP3 H136821 5.479 2.816 6.499 0.1468 0.9383 -0.6009 + 4934TIP3 H236822 5.594 2.737 6.560 -2.1899 -0.3939 2.3332 + 4935TIP3 OH236823 5.965 3.181 2.294 -0.3399 0.4258 0.7813 + 4935TIP3 H136824 6.015 3.181 2.376 0.2943 0.7162 0.4028 + 4935TIP3 H236825 6.024 3.141 2.230 -1.9609 -2.8386 1.1056 + 4936TIP3 OH236826 7.499 7.505 0.955 0.9490 -0.8239 -0.3912 + 4936TIP3 H136827 7.485 7.599 0.966 -1.4372 -1.2994 1.6552 + 4936TIP3 H236828 7.484 7.488 0.862 -2.3605 0.3830 -0.2070 + 4937TIP3 OH236829 4.905 1.161 0.769 0.3023 -0.2815 -0.1105 + 4937TIP3 H136830 4.924 1.255 0.775 -0.5650 -0.1801 2.8988 + 4937TIP3 H236831 4.821 1.157 0.723 -0.8901 0.7180 1.8093 + 4938TIP3 OH236832 4.969 5.665 8.734 0.6807 0.0823 -0.1762 + 4938TIP3 H136833 4.890 5.667 8.679 0.7020 1.8251 -0.1914 + 4938TIP3 H236834 4.996 5.573 8.734 0.7546 0.0030 -3.2080 + 4939TIP3 OH236835 5.379 6.492 0.708 0.1902 -0.6033 0.1268 + 4939TIP3 H136836 5.390 6.586 0.721 2.7553 -0.8476 0.3781 + 4939TIP3 H236837 5.287 6.481 0.685 -1.1119 1.5613 3.4373 + 4940TIP3 OH236838 0.042 1.631 1.629 0.4247 0.0721 0.5824 + 4940TIP3 H136839 0.060 1.639 1.535 1.1949 -0.4954 0.6750 + 4940TIP3 H236840 0.128 1.624 1.669 0.0491 -1.2800 1.1794 + 4941TIP3 OH236841 5.984 1.207 0.855 -0.1031 0.7845 0.0042 + 4941TIP3 H136842 6.066 1.255 0.848 1.0998 -0.8421 1.8776 + 4941TIP3 H236843 5.952 1.225 0.943 -0.5648 -0.3710 0.0987 + 4942TIP3 OH236844 6.336 5.920 2.689 -0.0353 -0.8972 0.3960 + 4942TIP3 H136845 6.249 5.949 2.664 0.7179 -1.0761 -2.8660 + 4942TIP3 H236846 6.363 5.982 2.757 -2.0434 0.1575 0.3039 + 4943TIP3 OH236847 6.164 1.651 0.765 -0.1157 0.3678 -0.1541 + 4943TIP3 H136848 6.078 1.649 0.807 1.1003 -0.1408 2.5296 + 4943TIP3 H236849 6.146 1.628 0.674 -2.6236 -1.8734 0.7433 + 4944TIP3 OH236850 0.380 5.811 1.165 0.5806 0.3507 0.4477 + 4944TIP3 H136851 0.433 5.866 1.222 2.6018 1.1457 -1.9974 + 4944TIP3 H236852 0.420 5.724 1.172 1.5065 0.6802 -0.4717 + 4945TIP3 OH236853 7.445 0.554 1.072 -0.1604 -0.5064 -0.0704 + 4945TIP3 H136854 7.361 0.517 1.044 -0.8974 1.7298 -1.1240 + 4945TIP3 H236855 7.504 0.479 1.080 -2.4113 -2.2616 1.4329 + 4946TIP3 OH236856 3.184 2.372 0.004 0.2316 0.3975 -0.2820 + 4946TIP3 H136857 3.184 2.326 -0.080 2.0233 0.6741 -0.4794 + 4946TIP3 H236858 3.273 2.407 0.012 0.2482 0.0151 1.9304 + 4947TIP3 OH236859 6.204 3.014 9.431 -0.3873 0.1769 0.3284 + 4947TIP3 H136860 6.123 2.969 9.457 -0.4996 0.8433 1.1612 + 4947TIP3 H236861 6.208 3.091 9.487 1.3406 -0.3555 1.0023 + 4948TIP3 OH236862 3.069 0.700 1.374 -0.2082 -0.0503 0.3792 + 4948TIP3 H136863 3.079 0.682 1.467 -1.4563 0.0825 0.5467 + 4948TIP3 H236864 3.005 0.636 1.343 0.6860 -0.5402 -0.5497 + 4949TIP3 OH236865 3.748 5.899 2.369 0.9445 0.4316 0.3238 + 4949TIP3 H136866 3.776 5.901 2.461 0.2871 -0.9988 0.5731 + 4949TIP3 H236867 3.674 5.839 2.367 -0.1638 1.7633 -0.8695 + 4950TIP3 OH236868 0.479 3.529 1.342 -0.3475 -0.5674 0.3512 + 4950TIP3 H136869 0.433 3.478 1.277 -0.3485 0.5407 -0.5453 + 4950TIP3 H236870 0.418 3.534 1.416 -0.3452 -1.8274 0.4489 + 4951TIP3 OH236871 0.903 5.992 0.117 0.3041 0.3326 0.0120 + 4951TIP3 H136872 0.912 5.915 0.061 -0.0097 -0.2723 0.7720 + 4951TIP3 H236873 0.881 6.063 0.057 -2.0771 -0.7033 -0.4505 + 4952TIP3 OH236874 6.068 3.994 8.571 0.1784 -0.1739 0.3905 + 4952TIP3 H136875 6.121 3.999 8.491 0.5339 -0.5104 0.5987 + 4952TIP3 H236876 6.063 4.085 8.602 -0.7027 0.0853 -0.4751 + 4953TIP3 OH236877 5.518 6.354 7.276 -0.2362 0.1347 0.0814 + 4953TIP3 H136878 5.606 6.357 7.240 -1.0798 0.1866 -2.1237 + 4953TIP3 H236879 5.490 6.263 7.264 -0.6111 0.2008 0.4201 + 4954TIP3 OH236880 1.484 1.804 0.294 0.2212 0.1000 -0.1581 + 4954TIP3 H136881 1.398 1.803 0.252 -0.6857 0.2217 1.6100 + 4954TIP3 H236882 1.508 1.712 0.301 0.1021 0.0512 -0.3711 + 4955TIP3 OH236883 2.200 1.195 8.638 -0.6393 -0.5178 -0.4515 + 4955TIP3 H136884 2.185 1.220 8.547 -2.2763 1.7793 0.3553 + 4955TIP3 H236885 2.114 1.168 8.670 -0.3290 -0.2381 0.6767 + 4956TIP3 OH236886 7.369 2.010 1.722 -0.8867 0.1084 -0.2700 + 4956TIP3 H136887 7.274 2.000 1.730 -0.8726 0.4150 0.4408 + 4956TIP3 H236888 7.403 1.921 1.728 -0.8753 0.1942 3.9533 + 4957TIP3 OH236889 6.072 6.031 0.313 0.1165 0.0963 0.0284 + 4957TIP3 H136890 6.100 5.958 0.258 2.0800 1.1623 -0.4975 + 4957TIP3 H236891 6.121 6.019 0.395 2.9977 2.3882 -1.1673 + 4958TIP3 OH236892 5.667 6.062 1.402 -0.1989 0.2352 -0.0896 + 4958TIP3 H136893 5.635 6.149 1.423 0.7998 1.4677 -3.0839 + 4958TIP3 H236894 5.757 6.060 1.436 -1.2744 -1.0400 3.0500 + 4959TIP3 OH236895 5.006 6.510 1.406 0.4685 0.3082 0.0961 + 4959TIP3 H136896 4.967 6.448 1.468 1.2270 0.3776 0.6489 + 4959TIP3 H236897 5.046 6.455 1.339 -1.5495 0.2284 -1.1340 + 4960TIP3 OH236898 6.153 1.885 7.190 -0.4335 0.2187 -0.5718 + 4960TIP3 H136899 6.153 1.789 7.194 2.2300 0.1765 1.9138 + 4960TIP3 H236900 6.132 1.906 7.099 -3.8932 -2.5577 -0.6190 + 4961TIP3 OH236901 2.765 2.332 0.719 0.2797 -0.0275 -0.2836 + 4961TIP3 H136902 2.822 2.256 0.709 -0.1638 -0.3517 -0.3237 + 4961TIP3 H236903 2.692 2.301 0.772 -0.8882 -0.1372 -1.9209 + 4962TIP3 OH236904 6.544 1.073 1.387 0.2397 -0.0416 0.2693 + 4962TIP3 H136905 6.510 0.994 1.429 0.9475 -0.4988 0.0064 + 4962TIP3 H236906 6.526 1.144 1.450 0.5314 -0.5796 0.9756 + 4963TIP3 OH236907 6.133 0.881 7.181 -0.8989 0.0108 -0.0211 + 4963TIP3 H136908 6.121 0.972 7.152 1.2136 0.1849 -0.5108 + 4963TIP3 H236909 6.199 0.886 7.250 -1.5227 -1.0547 0.6733 + 4964TIP3 OH236910 1.141 3.791 2.460 -0.2095 0.0623 -0.5589 + 4964TIP3 H136911 1.172 3.843 2.534 0.4052 -0.8037 -0.1884 + 4964TIP3 H236912 1.202 3.717 2.455 -0.2309 0.1184 -1.9537 + 4965TIP3 OH236913 2.459 4.081 9.820 0.2920 -0.4437 -0.0233 + 4965TIP3 H136914 2.460 4.101 9.914 -0.4444 2.7471 -0.5783 + 4965TIP3 H236915 2.523 4.141 9.782 -0.7846 -0.3319 -1.7710 + 4966TIP3 OH236916 5.418 1.332 0.095 -0.1443 0.3656 0.0163 + 4966TIP3 H136917 5.389 1.315 0.005 0.6323 2.0978 -0.5960 + 4966TIP3 H236918 5.394 1.252 0.143 1.2181 -1.4429 -2.1233 + 4967TIP3 OH236919 0.963 4.078 1.258 -0.3207 0.1301 0.1517 + 4967TIP3 H136920 0.895 4.012 1.274 -1.7181 0.7420 -2.6658 + 4967TIP3 H236921 0.931 4.156 1.304 1.0834 -0.8543 3.0526 + 4968TIP3 OH236922 0.256 6.887 1.315 0.0625 0.2634 -0.0106 + 4968TIP3 H136923 0.194 6.816 1.297 0.1528 0.4418 -1.1382 + 4968TIP3 H236924 0.201 6.966 1.316 0.3142 0.5020 -1.6652 + 4969TIP3 OH236925 0.730 1.476 7.757 -0.5511 0.0060 -0.2773 + 4969TIP3 H136926 0.768 1.561 7.780 -2.7748 0.8738 0.4624 + 4969TIP3 H236927 0.702 1.487 7.666 -1.4496 0.3389 0.0256 + 4970TIP3 OH236928 5.867 6.103 0.520 -0.5221 -0.1784 -0.0567 + 4970TIP3 H136929 5.889 6.074 0.609 2.0053 -0.2571 -0.6403 + 4970TIP3 H236930 5.914 6.042 0.463 0.0804 1.4603 -1.3914 + 4971TIP3 OH236931 1.322 2.653 0.074 0.1821 -0.2025 -0.1101 + 4971TIP3 H136932 1.296 2.736 0.114 0.4382 -0.1814 0.0101 + 4971TIP3 H236933 1.317 2.669 -0.020 0.7189 0.0994 -0.0882 + 4972TIP3 OH236934 4.783 5.736 2.066 -0.1553 0.4818 -0.2202 + 4972TIP3 H136935 4.867 5.697 2.090 -1.0125 -0.8036 0.7834 + 4972TIP3 H236936 4.757 5.692 1.985 -1.0372 -0.9674 0.8169 + 4973TIP3 OH236937 3.879 6.045 1.371 -0.0874 0.0514 -0.0169 + 4973TIP3 H136938 3.947 6.054 1.438 -0.6053 -0.2083 0.5629 + 4973TIP3 H236939 3.903 6.107 1.303 1.3298 -0.8104 -0.3424 + 4974TIP3 OH236940 1.053 2.670 8.082 0.1103 -0.0662 0.3944 + 4974TIP3 H136941 1.013 2.756 8.089 0.8652 0.1324 3.0180 + 4974TIP3 H236942 1.133 2.675 8.133 1.0144 -1.8945 -0.7102 + 4975TIP3 OH236943 3.157 0.299 8.444 -0.2275 0.1277 0.5910 + 4975TIP3 H136944 3.206 0.255 8.375 1.1960 -1.6220 2.5840 + 4975TIP3 H236945 3.066 0.296 8.415 0.3475 -0.3257 -1.2747 + 4976TIP3 OH236946 3.161 5.940 7.274 -0.4823 0.3372 -0.1633 + 4976TIP3 H136947 3.222 6.000 7.231 -0.1203 -1.1150 -1.7939 + 4976TIP3 H236948 3.075 5.965 7.240 -0.2410 -0.5474 -1.4792 + 4977TIP3 OH236949 2.665 6.340 6.394 0.3699 -0.2574 0.0305 + 4977TIP3 H136950 2.749 6.349 6.349 1.1904 0.1193 1.5750 + 4977TIP3 H236951 2.601 6.333 6.323 1.5628 0.6459 -1.1937 + 4978TIP3 OH236952 3.035 6.771 8.517 0.3736 0.4454 -0.0567 + 4978TIP3 H136953 3.125 6.739 8.524 0.7137 1.0610 -1.2306 + 4978TIP3 H236954 3.018 6.774 8.423 -0.1266 2.2884 0.0416 + 4979TIP3 OH236955 0.035 2.937 1.167 0.2746 -0.6503 0.2806 + 4979TIP3 H136956 -0.056 2.937 1.197 0.3162 0.1923 0.4324 + 4979TIP3 H236957 0.032 2.893 1.082 -0.0406 -1.9216 0.9273 + 4980TIP3 OH236958 1.082 4.265 0.846 0.2346 -0.3988 -1.0376 + 4980TIP3 H136959 1.040 4.315 0.915 0.4538 1.2265 -2.0379 + 4980TIP3 H236960 1.173 4.296 0.845 0.0285 0.2577 -2.5856 + 4981TIP3 OH236961 2.912 6.329 9.973 -0.2482 -0.0189 -0.2647 + 4981TIP3 H136962 2.862 6.400 10.014 -0.0076 -0.3391 0.6022 + 4981TIP3 H236963 2.963 6.373 9.905 -2.2718 0.2053 -1.7412 + 4982TIP3 OH236964 5.842 4.701 8.009 0.8204 -0.1057 0.0104 + 4982TIP3 H136965 5.791 4.655 7.942 2.6617 -1.2015 -0.7218 + 4982TIP3 H236966 5.785 4.701 8.086 0.1120 -2.2287 -0.4354 + 4983TIP3 OH236967 6.429 0.812 1.063 0.9143 -0.0570 -0.8439 + 4983TIP3 H136968 6.359 0.861 1.021 -0.0024 -0.7110 -0.1071 + 4983TIP3 H236969 6.494 0.878 1.086 0.5109 0.5653 -1.4613 + 4984TIP3 OH236970 1.460 3.013 2.869 -0.6848 0.2639 0.0200 + 4984TIP3 H136971 1.482 2.968 2.951 -0.4339 1.3683 0.5768 + 4984TIP3 H236972 1.380 3.061 2.889 -2.1569 -1.5201 -1.1814 + 4985TIP3 OH236973 4.155 7.104 7.535 0.1409 0.1600 -0.4809 + 4985TIP3 H136974 4.194 7.187 7.511 0.1062 0.1733 -0.4918 + 4985TIP3 H236975 4.206 7.038 7.488 -0.3779 0.2310 -1.1728 + 4986TIP3 OH236976 1.243 6.173 0.781 -0.1548 0.0682 0.2730 + 4986TIP3 H136977 1.165 6.227 0.796 0.1732 0.7922 -0.5443 + 4986TIP3 H236978 1.295 6.183 0.861 -0.5522 0.1679 0.5244 + 4987TIP3 OH236979 0.562 1.501 9.076 0.3851 -0.7017 0.2197 + 4987TIP3 H136980 0.496 1.475 9.141 -0.1855 -1.1298 -0.5217 + 4987TIP3 H236981 0.527 1.469 8.993 1.1090 -0.1461 -0.3002 + 4988TIP3 OH236982 0.091 0.172 0.748 0.4321 0.2692 1.1229 + 4988TIP3 H136983 0.150 0.234 0.705 -0.0932 0.5530 0.8044 + 4988TIP3 H236984 0.149 0.112 0.795 1.1041 -0.7870 -0.9301 + 4989TIP3 OH236985 1.176 3.612 8.639 -0.4033 0.1768 0.0628 + 4989TIP3 H136986 1.221 3.602 8.723 -0.1738 0.4534 -0.0258 + 4989TIP3 H236987 1.102 3.552 8.644 0.3825 -0.8451 -0.0658 + 4990TIP3 OH236988 0.386 4.992 8.389 0.0664 -0.3748 0.7485 + 4990TIP3 H136989 0.321 4.971 8.321 -0.1659 -0.9762 1.1506 + 4990TIP3 H236990 0.445 5.054 8.346 -1.3443 1.0006 0.6776 + 4991TIP3 OH236991 3.030 0.990 8.470 0.2339 -0.5166 -0.2780 + 4991TIP3 H136992 2.965 0.919 8.478 -1.8405 1.5006 2.7948 + 4991TIP3 H236993 3.104 0.960 8.523 0.5134 -1.4213 -1.1306 + 4992TIP3 OH236994 5.290 7.083 1.865 0.0128 -0.3239 0.3631 + 4992TIP3 H136995 5.203 7.057 1.833 0.6474 -0.2486 -1.5299 + 4992TIP3 H236996 5.296 7.176 1.845 0.2538 -0.1556 1.1933 + 4993TIP3 OH236997 3.298 1.651 9.796 0.7418 0.1215 -0.1697 + 4993TIP3 H136998 3.373 1.706 9.819 1.0136 -0.5613 0.5985 + 4993TIP3 H236999 3.289 1.590 9.869 -0.8839 0.5188 -0.0162 + 4994TIP3 OH237000 7.127 1.317 0.751 1.1321 -0.1369 -0.1720 + 4994TIP3 H137001 7.071 1.348 0.679 0.7428 -3.2599 -1.3823 + 4994TIP3 H237002 7.216 1.331 0.720 0.9659 -0.6388 -0.9110 + 4995TIP3 OH237003 4.571 7.152 8.658 0.3114 -0.0164 -1.1720 + 4995TIP3 H137004 4.605 7.232 8.619 2.7884 -0.6867 -0.5757 + 4995TIP3 H237005 4.521 7.183 8.734 1.0553 1.0121 -1.0643 + 4996TIP3 OH237006 6.082 5.785 0.686 0.0177 -0.1689 -0.1911 + 4996TIP3 H137007 6.006 5.799 0.630 0.4035 -1.5203 -1.0903 + 4996TIP3 H237008 6.047 5.740 0.763 -0.2933 0.4674 0.0497 + 4997TIP3 OH237009 0.116 1.512 7.775 -0.5192 0.3473 0.6279 + 4997TIP3 H137010 0.109 1.513 7.680 1.1060 0.4818 0.4836 + 4997TIP3 H237011 0.137 1.421 7.797 0.3749 0.5662 0.7269 + 4998TIP3 OH237012 6.238 0.251 2.874 -0.0414 0.3648 1.0601 + 4998TIP3 H137013 6.155 0.298 2.876 -0.4586 -0.2512 -0.5956 + 4998TIP3 H237014 6.303 0.317 2.900 -0.7760 1.4692 0.1915 + 4999TIP3 OH237015 5.391 0.587 0.900 -0.0056 0.3861 0.0020 + 4999TIP3 H137016 5.371 0.497 0.876 0.4972 -0.2692 1.9021 + 4999TIP3 H237017 5.372 0.638 0.821 -2.0135 -1.1303 -0.5591 + 5000TIP3 OH237018 1.832 1.002 7.083 -0.1904 0.0882 0.1048 + 5000TIP3 H137019 1.764 1.050 7.036 0.3815 -0.2842 -1.1265 + 5000TIP3 H237020 1.851 0.926 7.028 -0.7221 -1.3225 1.7746 + 5001TIP3 OH237021 5.002 3.576 7.863 0.9882 0.0331 0.0452 + 5001TIP3 H137022 4.966 3.635 7.928 0.8156 0.0878 -0.0978 + 5001TIP3 H237023 5.076 3.534 7.906 0.2850 -0.6593 0.6176 + 5002TIP3 OH237024 0.188 3.749 0.573 -0.0584 -0.2895 0.4487 + 5002TIP3 H137025 0.105 3.769 0.616 0.2501 -2.0154 1.9731 + 5002TIP3 H237026 0.255 3.775 0.637 0.5367 -0.0601 -0.2552 + 5003TIP3 OH237027 5.906 3.857 8.056 0.2215 0.0993 0.2375 + 5003TIP3 H137028 5.893 3.891 7.967 -0.5507 -0.7614 0.0039 + 5003TIP3 H237029 5.936 3.767 8.042 -1.2592 -0.5204 0.8328 + 5004TIP3 OH237030 5.785 3.690 1.490 -0.0664 -0.5504 -0.5071 + 5004TIP3 H137031 5.697 3.670 1.457 -0.3479 -0.8269 0.3671 + 5004TIP3 H237032 5.775 3.775 1.532 0.7025 0.6459 -2.6261 + 5005TIP3 OH237033 6.812 6.470 2.201 0.3423 -0.5305 0.2583 + 5005TIP3 H137034 6.860 6.393 2.170 -0.3196 -2.2781 3.1769 + 5005TIP3 H237035 6.748 6.488 2.132 0.2086 -2.8868 -0.3174 + 5006TIP3 OH237036 4.479 7.446 0.983 -0.0721 -0.0826 0.1154 + 5006TIP3 H137037 4.423 7.399 1.045 -1.3263 1.5381 0.2914 + 5006TIP3 H237038 4.567 7.417 1.005 -0.6234 -0.7973 1.5645 + 5007TIP3 OH237039 5.119 3.727 9.848 -0.1453 -0.0722 0.0834 + 5007TIP3 H137040 5.204 3.689 9.872 0.9486 1.1766 -1.5580 + 5007TIP3 H237041 5.073 3.656 9.802 -0.0147 -0.7654 1.0008 + 5008TIP3 OH237042 1.134 2.760 9.319 -0.7320 -0.0456 0.4082 + 5008TIP3 H137043 1.054 2.813 9.318 -1.3488 -0.9562 0.2252 + 5008TIP3 H237044 1.141 2.725 9.230 0.9482 1.5639 -0.1520 + 5009TIP3 OH237045 5.182 5.922 1.182 0.3468 0.7286 -0.3559 + 5009TIP3 H137046 5.220 5.844 1.223 1.4774 -0.7561 -3.8172 + 5009TIP3 H237047 5.233 5.995 1.218 0.7515 -0.3289 1.3385 + 5010TIP3 OH237048 2.280 3.805 9.727 0.4533 0.0351 0.0995 + 5010TIP3 H137049 2.351 3.746 9.752 1.1962 0.5894 -0.6452 + 5010TIP3 H237050 2.201 3.764 9.762 0.8657 -1.7305 -0.9385 + 5011TIP3 OH237051 6.736 7.221 9.114 0.5335 -0.1461 -0.8294 + 5011TIP3 H137052 6.796 7.292 9.091 1.0190 -0.8191 -1.6808 + 5011TIP3 H237053 6.709 7.183 9.031 -0.2861 -0.5140 -0.4151 + 5012TIP3 OH237054 0.641 1.507 0.663 0.1093 -0.3114 -0.7458 + 5012TIP3 H137055 0.661 1.423 0.704 -1.6445 -1.7657 -2.6250 + 5012TIP3 H237056 0.548 1.519 0.679 -0.4200 -0.4572 -3.2928 + 5013TIP3 OH237057 4.299 3.519 8.060 -0.0998 -0.3394 0.1092 + 5013TIP3 H137058 4.367 3.455 8.041 2.1256 1.8417 0.2600 + 5013TIP3 H237059 4.247 3.524 7.980 -0.5194 -2.4637 0.1972 + 5014TIP3 OH237060 6.725 3.507 9.366 -0.3622 -0.4755 0.5028 + 5014TIP3 H137061 6.660 3.486 9.299 1.2651 0.1756 -1.3635 + 5014TIP3 H237062 6.673 3.519 9.446 -2.3686 -1.3438 -0.5803 + 5015TIP3 OH237063 0.406 6.515 1.541 0.0495 0.4610 -0.1652 + 5015TIP3 H137064 0.442 6.433 1.507 -0.2607 0.6535 -0.9882 + 5015TIP3 H237065 0.356 6.489 1.618 1.4818 0.1181 0.6915 + 5016TIP3 OH237066 6.884 5.351 8.892 -0.0564 -0.6094 -0.9473 + 5016TIP3 H137067 6.851 5.401 8.817 -1.4869 -1.0417 -0.6274 + 5016TIP3 H237068 6.978 5.367 8.891 -0.2267 0.4853 -2.0286 + 5017TIP3 OH237069 3.153 2.401 7.531 -0.4213 0.1864 0.1086 + 5017TIP3 H137070 3.173 2.390 7.624 -0.1559 -1.1499 -0.0844 + 5017TIP3 H237071 3.141 2.312 7.499 -1.0555 0.6588 -1.0301 + 5018TIP3 OH237072 0.013 5.875 0.030 -0.7771 0.0777 -0.4829 + 5018TIP3 H137073 0.035 5.816 -0.042 -2.1890 0.1153 -0.9781 + 5018TIP3 H237074 -0.074 5.848 0.058 -0.5182 0.4950 0.7801 + 5019TIP3 OH237075 4.620 5.565 8.207 0.0187 0.2033 0.0292 + 5019TIP3 H137076 4.709 5.535 8.186 0.1527 1.4139 -1.3068 + 5019TIP3 H237077 4.621 5.658 8.183 -1.3590 0.4353 0.8304 + 5020TIP3 OH237078 6.608 5.965 6.858 -0.1146 0.1782 0.1203 + 5020TIP3 H137079 6.579 5.904 6.790 -0.8755 -2.2859 2.5171 + 5020TIP3 H237080 6.555 6.043 6.845 -2.6668 -1.4914 -0.1106 + 5021TIP3 OH237081 1.788 5.432 8.193 -0.0762 -0.2577 -0.3800 + 5021TIP3 H137082 1.883 5.445 8.189 -0.2891 2.4445 1.0426 + 5021TIP3 H237083 1.752 5.500 8.137 -1.1952 -0.3538 0.1908 + 5022TIP3 OH237084 4.246 1.954 9.942 -0.2710 -0.0087 -0.2017 + 5022TIP3 H137085 4.320 1.984 9.890 0.0096 -0.0291 0.1797 + 5022TIP3 H237086 4.186 2.028 9.943 -0.3399 -0.0568 -0.6662 + 5023TIP3 OH237087 1.825 3.351 1.111 -0.0174 0.6795 0.0053 + 5023TIP3 H137088 1.758 3.336 1.044 0.8011 1.6610 -1.0806 + 5023TIP3 H237089 1.906 3.319 1.073 0.7176 2.5200 -0.0831 + 5024TIP3 OH237090 0.327 0.350 9.227 -0.4535 0.2014 0.0497 + 5024TIP3 H137091 0.295 0.431 9.265 -0.3948 -0.3101 1.2452 + 5024TIP3 H237092 0.256 0.287 9.242 0.2386 -0.4180 0.8545 + 5025TIP3 OH237093 2.391 5.219 1.300 0.6527 0.4261 0.6738 + 5025TIP3 H137094 2.453 5.270 1.248 2.6303 -0.2024 2.2650 + 5025TIP3 H237095 2.351 5.158 1.238 0.7448 1.6524 -0.6164 + 5026TIP3 OH237096 6.244 3.981 7.594 -0.3868 0.0577 0.1734 + 5026TIP3 H137097 6.270 3.959 7.684 0.4718 0.2292 -0.0238 + 5026TIP3 H237098 6.235 3.897 7.550 -0.6434 -0.0198 0.3700 + 5027TIP3 OH237099 5.770 4.856 0.573 0.1288 0.5309 -0.3344 + 5027TIP3 H137100 5.737 4.849 0.484 -1.8033 0.7089 0.3118 + 5027TIP3 H237101 5.749 4.772 0.614 -0.2963 0.9512 0.3399 + 5028TIP3 OH237102 4.337 6.783 1.408 0.2772 -1.0726 -0.5720 + 5028TIP3 H137103 4.274 6.712 1.420 -0.9581 0.1289 0.3393 + 5028TIP3 H237104 4.299 6.838 1.340 -0.4068 0.3929 0.9099 + 5029TIP3 OH237105 6.921 0.729 2.450 -0.0059 -0.2045 0.2173 + 5029TIP3 H137106 6.945 0.779 2.529 0.6896 -0.5418 0.2269 + 5029TIP3 H237107 6.856 0.783 2.406 -0.0770 0.1940 0.8014 + 5030TIP3 OH237108 0.800 2.515 0.459 0.1953 0.0284 0.2613 + 5030TIP3 H137109 0.711 2.480 0.464 -0.5776 1.8442 0.0260 + 5030TIP3 H237110 0.799 2.588 0.521 1.0595 0.9958 -0.8320 + 5031TIP3 OH237111 4.387 2.244 1.153 -0.1651 -0.2259 -0.2732 + 5031TIP3 H137112 4.309 2.239 1.098 0.6065 -0.0319 -1.4431 + 5031TIP3 H237113 4.379 2.171 1.214 -0.5507 -1.1178 -1.3602 + 5032TIP3 OH237114 3.664 2.927 7.595 -0.4005 0.5261 -0.0050 + 5032TIP3 H137115 3.609 2.856 7.561 0.6661 0.1570 -1.0549 + 5032TIP3 H237116 3.740 2.929 7.536 1.6287 -0.2027 2.3827 + 5033TIP3 OH237117 7.157 5.722 2.688 0.6177 0.6479 0.3211 + 5033TIP3 H137118 7.137 5.671 2.767 1.0386 1.2131 0.8069 + 5033TIP3 H237119 7.232 5.776 2.714 -0.4910 2.3242 0.1780 + 5034TIP3 OH237120 2.933 4.427 8.786 0.5342 -0.0845 -0.0622 + 5034TIP3 H137121 2.838 4.440 8.778 0.3985 -1.6494 -1.4802 + 5034TIP3 H237122 2.945 4.398 8.877 -0.4556 -0.6775 -0.1007 + 5035TIP3 OH237123 4.452 6.751 2.126 0.6646 0.1145 0.5268 + 5035TIP3 H137124 4.498 6.685 2.178 4.6627 1.4101 -0.9489 + 5035TIP3 H237125 4.477 6.732 2.036 0.1452 2.3248 -0.1431 + 5036TIP3 OH237126 1.401 3.704 8.491 0.1176 0.0349 0.2578 + 5036TIP3 H137127 1.398 3.796 8.465 0.3932 -0.6832 -2.6003 + 5036TIP3 H237128 1.321 3.690 8.541 0.3259 1.9031 1.2159 + 5037TIP3 OH237129 5.839 1.413 1.727 0.6620 0.5936 -0.2595 + 5037TIP3 H137130 5.872 1.404 1.638 0.0568 1.5303 -0.5866 + 5037TIP3 H237131 5.744 1.407 1.718 0.6506 -1.6742 0.6225 + 5038TIP3 OH237132 6.603 1.708 0.541 0.1237 -0.5346 -0.1199 + 5038TIP3 H137133 6.563 1.794 0.552 1.6222 0.3570 -1.3422 + 5038TIP3 H237134 6.591 1.665 0.626 0.6433 1.4388 1.0076 + 5039TIP3 OH237135 1.264 1.343 9.623 0.2643 -0.4569 0.0205 + 5039TIP3 H137136 1.255 1.297 9.540 -2.2926 1.9230 -1.1895 + 5039TIP3 H237137 1.246 1.277 9.689 2.6503 -2.5012 -1.1739 + 5040TIP3 OH237138 4.598 7.185 0.056 -0.3927 0.3330 -0.3979 + 5040TIP3 H137139 4.567 7.242 0.127 -0.0230 -0.0647 0.0925 + 5040TIP3 H237140 4.661 7.239 0.008 0.6259 0.0812 0.5927 + 5041TIP3 OH237141 5.095 6.999 2.668 0.3475 -0.0852 -0.7054 + 5041TIP3 H137142 5.171 6.949 2.696 1.2654 1.1609 -0.9314 + 5041TIP3 H237143 5.106 7.008 2.573 -0.6915 -0.8723 -0.9285 + 5042TIP3 OH237144 1.704 5.466 1.725 -0.1231 0.5001 0.0755 + 5042TIP3 H137145 1.656 5.392 1.689 1.7134 -0.5565 -0.3509 + 5042TIP3 H237146 1.765 5.428 1.788 0.2078 1.7665 0.5687 + 5043TIP3 OH237147 0.934 6.281 8.399 -0.8175 -0.9027 0.4055 + 5043TIP3 H137148 0.848 6.320 8.382 -0.4680 0.3652 1.3558 + 5043TIP3 H237149 0.915 6.189 8.416 -1.6975 -1.1745 -1.7472 + 5044TIP3 OH237150 4.518 5.216 1.905 -0.3173 -0.2316 -0.3974 + 5044TIP3 H137151 4.569 5.232 1.826 -0.3883 -0.1253 -0.4208 + 5044TIP3 H237152 4.433 5.186 1.874 -0.2475 -0.4750 -0.3572 + 5045TIP3 OH237153 4.863 0.108 1.000 0.4437 -0.3018 0.6196 + 5045TIP3 H137154 4.933 0.162 0.964 0.6849 -0.7251 0.4492 + 5045TIP3 H237155 4.796 0.106 0.931 -0.3062 1.1284 1.2539 + 5046TIP3 OH237156 3.691 4.003 8.447 0.0020 0.2133 0.3407 + 5046TIP3 H137157 3.761 3.940 8.432 -1.2710 -0.6972 -2.3741 + 5046TIP3 H237158 3.688 4.056 8.367 -2.5009 0.0854 0.2826 + 5047TIP3 OH237159 4.301 1.017 0.690 0.8358 0.1991 0.0778 + 5047TIP3 H137160 4.297 1.111 0.702 -1.7426 0.1619 0.1950 + 5047TIP3 H237161 4.383 0.990 0.730 0.4511 2.1009 2.3229 + 5048TIP3 OH237162 7.325 3.716 2.794 -0.2252 0.3494 0.6433 + 5048TIP3 H137163 7.332 3.661 2.872 -1.1112 0.4822 0.8247 + 5048TIP3 H237164 7.402 3.693 2.742 -1.0843 -1.8004 0.2437 + 5049TIP3 OH237165 5.422 1.801 8.144 -0.0613 0.0001 -0.7614 + 5049TIP3 H137166 5.404 1.707 8.149 -1.5347 0.3118 0.8842 + 5049TIP3 H237167 5.430 1.819 8.050 1.3717 -1.9246 -1.0696 + 5050TIP3 OH237168 1.876 3.251 9.380 0.0115 -0.4690 0.4209 + 5050TIP3 H137169 1.877 3.341 9.347 2.0067 -0.3546 0.6962 + 5050TIP3 H237170 1.875 3.197 9.301 -2.4317 -0.2763 0.2397 + 5051TIP3 OH237171 5.401 6.329 0.275 -0.1644 -0.1983 0.2439 + 5051TIP3 H137172 5.487 6.360 0.302 0.3124 -0.2626 -1.1278 + 5051TIP3 H237173 5.359 6.406 0.237 -0.4621 -0.3317 0.3002 + 5052TIP3 OH237174 0.954 2.461 9.595 0.1124 -0.1159 -0.0096 + 5052TIP3 H137175 1.025 2.469 9.532 0.1926 1.8802 0.2481 + 5052TIP3 H237176 0.899 2.390 9.562 1.1696 -0.3839 -1.2600 + 5053TIP3 OH237177 1.667 5.980 0.391 -0.1123 -0.5210 -0.4689 + 5053TIP3 H137178 1.641 5.894 0.357 -1.0172 -0.2991 -0.3637 + 5053TIP3 H237179 1.588 6.033 0.385 0.6712 0.6011 -1.4411 + 5054TIP3 OH237180 6.479 3.441 6.668 0.2298 -0.0124 -0.1735 + 5054TIP3 H137181 6.405 3.421 6.611 0.2502 0.5234 -0.3930 + 5054TIP3 H237182 6.440 3.479 6.746 0.3758 2.3561 -1.1940 + 5055TIP3 OH237183 2.638 0.809 2.681 -0.5588 0.2837 0.2515 + 5055TIP3 H137184 2.549 0.782 2.702 0.1075 -1.6789 0.8020 + 5055TIP3 H237185 2.693 0.740 2.719 1.1120 0.6151 -1.4353 + 5056TIP3 OH237186 0.684 1.500 8.543 -0.0202 0.0292 0.8429 + 5056TIP3 H137187 0.667 1.587 8.505 0.1151 -0.2740 0.0581 + 5056TIP3 H237188 0.624 1.494 8.617 0.5570 1.1262 1.4211 + 5057TIP3 OH237189 3.273 1.964 9.445 -0.0206 0.2154 0.5374 + 5057TIP3 H137190 3.283 1.887 9.390 1.0191 0.3969 0.4411 + 5057TIP3 H237191 3.225 1.933 9.522 -2.8703 0.2838 -1.0974 + 5058TIP3 OH237192 2.365 7.061 0.801 0.0071 -0.6299 -0.2180 + 5058TIP3 H137193 2.440 7.016 0.762 -1.2460 -1.7024 -1.5036 + 5058TIP3 H237194 2.307 6.991 0.829 -0.4127 0.1793 1.0060 + 5059TIP3 OH237195 0.096 6.293 8.745 0.6005 -0.1688 0.3312 + 5059TIP3 H137196 0.065 6.319 8.832 -0.3048 -0.7576 0.2075 + 5059TIP3 H237197 0.172 6.238 8.762 0.8113 0.2412 0.7237 + 5060TIP3 OH237198 7.593 6.387 9.282 -0.3135 -0.0364 0.2362 + 5060TIP3 H137199 7.645 6.405 9.360 0.2606 -1.7172 0.2702 + 5060TIP3 H237200 7.568 6.295 9.290 -2.5073 0.4518 -0.2546 + 5061TIP3 OH237201 2.011 4.184 0.231 0.2837 -0.2379 -0.6905 + 5061TIP3 H137202 2.020 4.278 0.213 0.0501 -0.2481 -0.8680 + 5061TIP3 H237203 2.013 4.144 0.144 -0.1239 -0.3530 -0.6475 + 5062TIP3 OH237204 1.502 7.392 2.629 -0.0521 -0.2001 0.2252 + 5062TIP3 H137205 1.567 7.321 2.627 -1.1047 -1.1827 -0.0032 + 5062TIP3 H237206 1.551 7.470 2.601 0.9433 -0.9806 -0.2651 + 5063TIP3 OH237207 2.985 7.330 6.919 -0.0014 -0.0072 0.7197 + 5063TIP3 H137208 2.918 7.378 6.967 0.3203 -0.0790 1.2542 + 5063TIP3 H237209 2.937 7.272 6.861 -0.4017 1.2571 -0.2604 + 5064TIP3 OH237210 4.652 5.326 1.553 -0.0470 -0.0829 -0.3966 + 5064TIP3 H137211 4.742 5.305 1.528 0.5933 0.0149 1.6574 + 5064TIP3 H237212 4.619 5.246 1.594 0.1780 0.7745 1.5780 + 5065TIP3 OH237213 0.815 5.773 9.481 1.0385 -0.2583 0.2020 + 5065TIP3 H137214 0.804 5.767 9.386 -0.1796 0.7276 0.2617 + 5065TIP3 H237215 0.863 5.693 9.504 0.3966 -1.0500 -1.0978 + 5066TIP3 OH237216 3.890 0.393 1.830 0.6334 0.3249 0.7192 + 5066TIP3 H137217 3.863 0.431 1.746 1.9444 -0.8437 -0.2704 + 5066TIP3 H237218 3.813 0.343 1.859 0.1675 0.7408 0.2254 + 5067TIP3 OH237219 7.425 2.002 7.514 0.1068 0.0558 -0.4476 + 5067TIP3 H137220 7.506 1.952 7.503 0.0221 -0.0720 -0.4818 + 5067TIP3 H237221 7.363 1.961 7.455 0.3427 0.8655 -1.2777 + 5068TIP3 OH237222 0.546 2.047 3.313 -0.0499 -0.0045 0.0669 + 5068TIP3 H137223 0.619 2.055 3.375 -0.8656 2.5411 0.8314 + 5068TIP3 H237224 0.469 2.031 3.368 -0.4656 0.0268 -0.4968 + 5069TIP3 OH237225 4.397 0.574 9.822 0.1997 0.6126 0.7780 + 5069TIP3 H137226 4.439 0.659 9.836 0.3395 0.2606 2.9384 + 5069TIP3 H237227 4.418 0.525 9.902 -3.6896 0.1720 1.7044 + 5070TIP3 OH237228 4.403 1.624 7.617 0.2553 -0.2004 0.3798 + 5070TIP3 H137229 4.459 1.702 7.614 -0.9251 0.6473 -0.1325 + 5070TIP3 H237230 4.316 1.657 7.637 -0.6802 -1.1483 -1.7817 + 5071TIP3 OH237231 2.694 7.091 0.583 -0.3626 -0.4374 0.2289 + 5071TIP3 H137232 2.768 7.120 0.636 2.7952 -2.2013 -2.7948 + 5071TIP3 H237233 2.668 7.007 0.621 -0.2067 -0.2369 0.7868 + 5072TIP3 OH237234 6.124 2.609 2.581 0.2857 0.1222 -0.0227 + 5072TIP3 H137235 6.045 2.651 2.548 -0.2008 -0.5991 0.1857 + 5072TIP3 H237236 6.131 2.640 2.672 0.7969 0.9485 -0.3352 + 5073TIP3 OH237237 5.540 0.133 1.072 1.1159 -0.2332 0.1698 + 5073TIP3 H137238 5.554 0.167 1.160 -0.0725 -0.8758 0.6297 + 5073TIP3 H237239 5.620 0.156 1.024 0.5310 2.9633 0.4869 + 5074TIP3 OH237240 2.608 0.677 0.148 0.0684 -0.3899 -0.3319 + 5074TIP3 H137241 2.627 0.771 0.146 0.3881 -0.4476 -0.0355 + 5074TIP3 H237242 2.593 0.657 0.240 -2.2456 -0.2023 -0.6006 + 5075TIP3 OH237243 2.154 0.066 9.587 -0.5737 0.2670 0.3322 + 5075TIP3 H137244 2.199 0.145 9.558 1.2025 -0.2788 1.4563 + 5075TIP3 H237245 2.072 0.098 9.626 0.2311 1.5743 1.0162 + 5076TIP3 OH237246 2.164 3.356 2.550 0.4088 -0.1887 0.3733 + 5076TIP3 H137247 2.214 3.333 2.472 2.6326 1.2331 1.2623 + 5076TIP3 H237248 2.086 3.400 2.518 0.6050 -0.8525 -1.0580 + 5077TIP3 OH237249 2.506 2.430 1.103 -0.3170 -0.1943 0.0324 + 5077TIP3 H137250 2.462 2.412 1.020 -0.1426 1.1411 -0.3665 + 5077TIP3 H237251 2.471 2.514 1.132 -1.0551 -1.0497 1.8041 + 5078TIP3 OH237252 5.030 0.310 9.941 0.3619 0.2618 -0.2104 + 5078TIP3 H137253 4.977 0.384 9.911 0.1903 0.2290 0.0134 + 5078TIP3 H237254 5.097 0.351 9.996 0.2664 0.2473 -0.0858 + 5079TIP3 OH237255 4.785 4.744 0.775 -0.0632 -0.4077 -0.1999 + 5079TIP3 H137256 4.769 4.838 0.785 0.8542 -0.2854 0.2577 + 5079TIP3 H237257 4.867 4.739 0.725 -0.9474 -0.9904 -1.6628 + 5080TIP3 OH237258 1.604 6.223 7.596 0.0815 -0.2079 -0.0180 + 5080TIP3 H137259 1.576 6.145 7.550 -1.8259 0.9711 -0.9699 + 5080TIP3 H237260 1.594 6.201 7.689 1.7259 -1.8009 -0.1596 + 5081TIP3 OH237261 7.398 4.217 0.767 -0.2242 -0.1584 -0.1603 + 5081TIP3 H137262 7.303 4.207 0.763 -0.0871 -1.3516 -0.9461 + 5081TIP3 H237263 7.413 4.312 0.764 -1.3969 0.0512 0.3366 + 5082TIP3 OH237264 2.687 2.109 9.286 0.0795 0.1409 0.3188 + 5082TIP3 H137265 2.773 2.108 9.244 0.6359 0.7573 1.4124 + 5082TIP3 H237266 2.683 2.193 9.331 -0.5172 -0.4711 1.4458 + 5083TIP3 OH237267 2.199 6.380 0.029 -0.3375 0.1490 -0.3429 + 5083TIP3 H137268 2.158 6.460 -0.004 1.4839 0.7708 -1.2843 + 5083TIP3 H237269 2.155 6.362 0.112 -0.3379 2.5456 0.2484 + 5084TIP3 OH237270 5.740 0.490 1.249 -0.5550 -0.2015 -0.2741 + 5084TIP3 H137271 5.710 0.563 1.303 -1.6646 -0.1508 -0.9318 + 5084TIP3 H237272 5.835 0.496 1.252 -0.6038 0.0786 1.2806 + 5085TIP3 OH237273 3.458 1.962 9.023 -0.3533 0.2230 0.0279 + 5085TIP3 H137274 3.433 1.880 8.979 -1.1803 -0.1291 1.1035 + 5085TIP3 H237275 3.377 1.992 9.065 0.6545 -0.1645 2.4078 + 5086TIP3 OH237276 0.647 3.620 6.800 0.1236 -0.1827 0.7663 + 5086TIP3 H137277 0.664 3.707 6.765 3.3543 0.3951 3.2908 + 5086TIP3 H237278 0.669 3.560 6.728 -1.2576 0.9912 -0.6958 + 5087TIP3 OH237279 6.145 4.877 0.406 -0.1705 0.1473 -0.1091 + 5087TIP3 H137280 6.225 4.895 0.357 0.5194 0.3800 1.0539 + 5087TIP3 H237281 6.173 4.817 0.475 -1.6755 -2.4456 -1.6100 + 5088TIP3 OH237282 7.138 3.121 8.252 0.0840 0.0576 0.1643 + 5088TIP3 H137283 7.181 3.194 8.206 -0.1670 0.3754 0.4300 + 5088TIP3 H237284 7.045 3.143 8.250 0.1316 0.4790 1.5256 + 5089TIP3 OH237285 4.460 7.129 0.742 0.6314 -0.4892 0.1895 + 5089TIP3 H137286 4.417 7.065 0.686 -0.8267 1.0037 -0.4936 + 5089TIP3 H237287 4.397 7.145 0.813 0.0625 1.5438 -0.6863 + 5090TIP3 OH237288 0.767 0.560 6.401 0.0730 0.2529 -0.3343 + 5090TIP3 H137289 0.855 0.536 6.428 -0.2019 0.7259 1.0302 + 5090TIP3 H237290 0.774 0.653 6.377 -0.2081 0.5091 0.5424 + 5091TIP3 OH237291 4.184 2.513 9.453 -0.3324 -0.2808 -0.6361 + 5091TIP3 H137292 4.191 2.593 9.506 -2.0015 -0.5924 0.1050 + 5091TIP3 H237293 4.237 2.449 9.500 0.5235 0.2029 -0.9106 + 5092TIP3 OH237294 2.654 4.545 1.009 -0.1132 0.3916 -0.1736 + 5092TIP3 H137295 2.739 4.558 1.051 0.9603 -1.5028 -1.5901 + 5092TIP3 H237296 2.653 4.452 0.986 -2.5804 0.3845 -0.2388 + 5093TIP3 OH237297 7.165 4.042 8.068 -0.4220 -0.6433 -0.4033 + 5093TIP3 H137298 7.109 4.081 8.135 -0.2938 -0.9394 -0.1211 + 5093TIP3 H237299 7.235 3.999 8.117 -0.0263 -0.4028 -0.7502 + 5094TIP3 OH237300 4.043 3.080 9.303 0.3454 0.2172 0.1705 + 5094TIP3 H137301 4.053 3.169 9.338 1.1535 0.2675 -0.1661 + 5094TIP3 H237302 3.980 3.038 9.363 -0.4684 1.1701 0.0234 + 5095TIP3 OH237303 5.836 6.078 0.836 0.1162 -0.1760 -0.1061 + 5095TIP3 H137304 5.829 6.170 0.861 -1.1404 -0.0262 -0.9144 + 5095TIP3 H237305 5.930 6.061 0.833 0.3537 0.9408 0.5295 + 5096TIP3 OH237306 0.464 4.257 8.481 0.0212 -0.2673 0.2260 + 5096TIP3 H137307 0.485 4.204 8.405 -0.3271 -0.1413 0.0416 + 5096TIP3 H237308 0.400 4.321 8.450 0.7962 0.5832 0.3228 + 5097TIP3 OH237309 1.904 0.099 0.311 -0.0394 -0.3160 -0.5282 + 5097TIP3 H137310 1.972 0.031 0.314 0.1559 -0.1339 -0.7311 + 5097TIP3 H237311 1.900 0.124 0.218 0.2705 0.3210 -0.3776 + 5098TIP3 OH237312 3.676 6.189 9.785 0.9179 -0.0574 -0.0033 + 5098TIP3 H137313 3.582 6.206 9.789 0.8204 -0.1332 -1.6084 + 5098TIP3 H237314 3.712 6.240 9.858 -0.2799 0.5055 0.2209 + 5099TIP3 OH237315 5.988 1.228 3.430 -0.0187 0.5503 0.0431 + 5099TIP3 H137316 6.032 1.232 3.515 0.6466 0.3296 -0.2819 + 5099TIP3 H237317 5.912 1.285 3.439 -1.0414 -0.9265 1.4007 + 5100TIP3 OH237318 5.517 1.128 9.454 -0.4047 0.6725 0.0201 + 5100TIP3 H137319 5.546 1.193 9.518 -1.2781 1.9339 -0.8318 + 5100TIP3 H237320 5.432 1.160 9.424 -0.9883 -1.0117 -0.2383 + 5101TIP3 OH237321 6.073 0.399 2.563 -0.1939 0.2229 -0.4950 + 5101TIP3 H137322 5.997 0.458 2.566 0.6611 1.3530 -0.4485 + 5101TIP3 H237323 6.133 0.435 2.628 0.6868 -0.2258 -1.0478 + 5102TIP3 OH237324 5.704 3.776 7.512 -0.6036 -0.2331 -0.0444 + 5102TIP3 H137325 5.643 3.704 7.529 -2.5227 1.5849 1.3486 + 5102TIP3 H237326 5.660 3.827 7.444 0.2270 0.1918 -0.2663 + 5103TIP3 OH237327 2.238 0.377 1.794 -0.0927 0.1990 0.2872 + 5103TIP3 H137328 2.148 0.407 1.803 0.0370 -0.0449 3.9298 + 5103TIP3 H237329 2.291 0.457 1.794 -0.2238 0.3173 -1.3387 + 5104TIP3 OH237330 7.380 5.151 1.834 0.0671 0.1150 -0.1272 + 5104TIP3 H137331 7.341 5.196 1.909 -0.6691 0.9447 -0.9797 + 5104TIP3 H237332 7.310 5.095 1.801 0.0103 0.6008 -0.8540 + 5105TIP3 OH237333 0.512 4.674 7.759 0.9684 -0.2015 0.4289 + 5105TIP3 H137334 0.463 4.751 7.732 1.9260 0.0049 -0.8239 + 5105TIP3 H237335 0.447 4.604 7.761 0.3783 0.3240 0.0639 + 5106TIP3 OH237336 4.451 6.717 8.133 -0.0086 0.0022 0.6423 + 5106TIP3 H137337 4.438 6.779 8.205 -0.3993 0.8027 -0.0994 + 5106TIP3 H237338 4.362 6.697 8.103 0.0656 -1.5247 1.3564 + 5107TIP3 OH237339 0.703 0.402 0.954 0.4585 -0.1038 -0.1476 + 5107TIP3 H137340 0.634 0.388 1.020 1.7843 0.1027 1.3422 + 5107TIP3 H237341 0.678 0.483 0.910 -0.7630 -0.5498 -0.3336 + 5108TIP3 OH237342 3.670 6.467 9.657 -1.0022 0.0610 0.2431 + 5108TIP3 H137343 3.604 6.399 9.647 0.2650 -1.4370 1.4675 + 5108TIP3 H237344 3.626 6.535 9.709 -1.8732 -0.4653 0.2150 + 5109TIP3 OH237345 4.357 1.112 1.712 0.6233 -0.1389 -0.3781 + 5109TIP3 H137346 4.340 1.101 1.806 0.0545 1.9132 -0.1820 + 5109TIP3 H237347 4.365 1.207 1.701 0.2980 -0.3207 -2.4676 + 5110TIP3 OH237348 0.829 7.389 0.606 0.6529 -0.1684 0.0513 + 5110TIP3 H137349 0.858 7.387 0.697 0.6798 -0.9118 0.0292 + 5110TIP3 H237350 0.820 7.482 0.586 0.6397 0.0004 0.8153 + 5111TIP3 OH237351 2.752 2.939 2.362 0.0902 -0.1465 -0.0098 + 5111TIP3 H137352 2.695 2.862 2.365 1.0942 -0.8990 2.3824 + 5111TIP3 H237353 2.806 2.926 2.284 -0.4198 -1.3707 -0.1853 + 5112TIP3 OH237354 7.562 2.078 3.335 0.3139 -0.2573 0.2968 + 5112TIP3 H137355 7.514 1.995 3.326 0.6033 -0.4400 0.4241 + 5112TIP3 H237356 7.565 2.113 3.246 -0.4656 -0.0111 0.3614 + 5113TIP3 OH237357 0.007 0.457 9.777 0.0612 -0.1169 0.1213 + 5113TIP3 H137358 0.010 0.412 9.692 -0.0044 1.6167 -0.8426 + 5113TIP3 H237359 0.093 0.498 9.785 0.0525 -0.2427 0.8984 + 5114TIP3 OH237360 6.852 4.488 1.351 -0.4557 -0.1125 1.1534 + 5114TIP3 H137361 6.870 4.406 1.306 -1.4242 -0.0165 0.5541 + 5114TIP3 H237362 6.885 4.556 1.293 1.8243 -0.0892 2.3739 + 5115TIP3 OH237363 4.097 7.234 1.489 0.0867 0.1368 0.0063 + 5115TIP3 H137364 4.165 7.190 1.540 -0.4441 -0.4492 0.2261 + 5115TIP3 H237365 4.102 7.326 1.516 0.4935 0.0171 0.3531 + 5116TIP3 OH237366 0.254 0.287 9.817 -0.0500 -0.0945 -0.3054 + 5116TIP3 H137367 0.205 0.229 9.876 0.1699 1.1730 1.1670 + 5116TIP3 H237368 0.253 0.372 9.860 2.8613 0.1444 -0.5479 + 5117TIP3 OH237369 3.217 2.182 2.342 0.2232 -0.1425 -0.0457 + 5117TIP3 H137370 3.140 2.175 2.286 1.0456 -1.3760 -1.0820 + 5117TIP3 H237371 3.227 2.276 2.358 -2.5536 -0.0373 1.7066 + 5118TIP3 OH237372 6.729 7.479 8.514 -0.3344 0.2382 0.0948 + 5118TIP3 H137373 6.760 7.515 8.597 -1.0535 -1.4819 1.1787 + 5118TIP3 H237374 6.647 7.526 8.497 0.2933 1.2678 -0.1669 + 5119TIP3 OH237375 6.236 4.101 2.251 0.3819 -0.6809 0.3953 + 5119TIP3 H137376 6.191 4.040 2.192 2.6815 1.1120 -3.5850 + 5119TIP3 H237377 6.315 4.054 2.278 0.4914 -0.6455 0.1323 + 5120TIP3 OH237378 4.863 0.711 7.646 -0.1404 0.4649 -0.3544 + 5120TIP3 H137379 4.899 0.720 7.558 2.3447 1.2608 0.6273 + 5120TIP3 H237380 4.814 0.791 7.662 1.2492 1.3279 -0.2877 + 5121TIP3 OH237381 5.451 1.572 7.872 0.6657 -0.2022 0.5187 + 5121TIP3 H137382 5.492 1.487 7.858 0.1705 -0.4930 0.7918 + 5121TIP3 H237383 5.360 1.560 7.842 1.0094 0.6971 -1.0045 + 5122TIP3 OH237384 5.728 2.892 9.746 0.0602 -0.7627 0.1866 + 5122TIP3 H137385 5.731 2.801 9.715 -2.4777 -1.0665 0.5701 + 5122TIP3 H237386 5.763 2.888 9.835 1.7753 -0.9683 -0.4596 + 5123TIP3 OH237387 1.896 6.808 2.348 -0.0004 -0.4263 -0.2976 + 5123TIP3 H137388 1.947 6.889 2.337 -0.2394 -0.2787 -0.3127 + 5123TIP3 H237389 1.848 6.821 2.430 -1.1495 0.0410 -1.0315 + 5124TIP3 OH237390 0.720 3.746 6.433 0.8209 0.0013 0.0103 + 5124TIP3 H137391 0.767 3.788 6.505 1.1122 -0.8570 0.3353 + 5124TIP3 H237392 0.632 3.731 6.466 0.5321 0.9102 -0.3270 + 5125TIP3 OH237393 1.980 5.610 3.034 -0.4463 0.3000 0.1205 + 5125TIP3 H137394 1.891 5.644 3.040 0.3819 2.4912 1.2994 + 5125TIP3 H237395 2.019 5.657 2.960 -0.6105 -1.6501 -1.2818 + 5126TIP3 OH237396 1.013 0.781 1.191 0.1275 0.2054 0.2684 + 5126TIP3 H137397 1.071 0.786 1.115 -0.6862 -0.6209 -0.4320 + 5126TIP3 H237398 1.017 0.868 1.231 -0.3189 1.0226 -1.3841 + 5127TIP3 OH237399 5.019 1.394 1.106 0.2535 0.0519 -0.8098 + 5127TIP3 H137400 5.053 1.310 1.137 0.4986 0.2950 -0.4159 + 5127TIP3 H237401 5.097 1.445 1.085 0.0982 -0.0392 -1.6565 + 5128TIP3 OH237402 5.461 4.859 2.826 -0.2445 -0.3769 0.1946 + 5128TIP3 H137403 5.370 4.830 2.829 -0.0725 -0.9173 0.3725 + 5128TIP3 H237404 5.495 4.842 2.914 0.0093 -0.1277 0.1444 + 5129TIP3 OH237405 7.366 1.227 2.662 0.7501 -0.2083 0.3815 + 5129TIP3 H137406 7.353 1.291 2.592 0.0293 -0.8281 -0.0678 + 5129TIP3 H237407 7.320 1.264 2.737 0.3025 -0.2114 0.1113 + 5130TIP3 OH237408 4.964 5.260 0.745 0.2437 -0.0573 -0.7012 + 5130TIP3 H137409 5.013 5.178 0.736 -2.3268 -1.6013 -1.4298 + 5130TIP3 H237410 4.993 5.296 0.829 0.4457 -2.4328 0.3194 + 5131TIP3 OH237411 1.826 4.798 1.209 0.0264 0.1042 0.0416 + 5131TIP3 H137412 1.899 4.829 1.156 0.9752 -1.5609 0.2920 + 5131TIP3 H237413 1.843 4.704 1.220 -1.9630 -0.2496 0.4269 + 5132TIP3 OH237414 0.746 3.660 8.886 0.1024 -0.0127 0.5882 + 5132TIP3 H137415 0.802 3.674 8.809 0.9136 2.1533 1.5103 + 5132TIP3 H237416 0.666 3.622 8.849 1.2271 -0.9580 -1.0526 + 5133TIP3 OH237417 3.025 4.397 9.501 0.1164 -0.1489 0.1448 + 5133TIP3 H137418 2.962 4.326 9.495 2.5095 -2.3721 -0.2934 + 5133TIP3 H237419 3.048 4.416 9.410 -0.7982 1.5381 0.2307 + 5134TIP3 OH237420 6.576 0.900 9.621 -0.0921 -0.2503 0.3662 + 5134TIP3 H137421 6.654 0.848 9.638 0.2273 1.0669 3.7599 + 5134TIP3 H237422 6.603 0.990 9.637 -1.5799 0.6000 -1.4991 + 5135TIP3 OH237423 1.657 1.173 6.978 -0.3274 0.1289 0.7220 + 5135TIP3 H137424 1.688 1.256 7.012 -0.8354 0.1764 1.0782 + 5135TIP3 H237425 1.562 1.184 6.971 -0.2299 0.1999 -0.9029 + 5136TIP3 OH237426 6.842 1.646 9.524 -0.0724 0.0619 0.0750 + 5136TIP3 H137427 6.894 1.661 9.445 -1.7806 1.5391 -0.8606 + 5136TIP3 H237428 6.764 1.700 9.511 -0.2029 0.7227 3.0080 + 5137TIP3 OH237429 0.648 0.712 1.188 0.1306 0.2998 -0.5478 + 5137TIP3 H137430 0.710 0.650 1.225 0.8122 0.9911 -0.5090 + 5137TIP3 H237431 0.575 0.658 1.158 0.4098 -0.4525 0.0827 + 5138TIP3 OH237432 1.721 6.558 9.387 -0.0304 0.3114 0.3911 + 5138TIP3 H137433 1.753 6.552 9.297 -2.3620 0.7909 -0.5383 + 5138TIP3 H237434 1.799 6.572 9.440 1.2802 1.2329 -1.6940 + 5139TIP3 OH237435 4.305 3.096 8.138 -0.1909 -0.5082 -0.4236 + 5139TIP3 H137436 4.322 3.111 8.231 -1.0109 0.2389 -0.3763 + 5139TIP3 H237437 4.351 3.166 8.093 0.0884 -0.7862 -0.5702 + 5140TIP3 OH237438 0.710 1.662 9.279 0.1538 0.4767 -0.1749 + 5140TIP3 H137439 0.690 1.588 9.337 -0.2024 0.9709 0.3407 + 5140TIP3 H237440 0.658 1.645 9.200 2.9910 -1.8649 -1.7467 + 5141TIP3 OH237441 3.404 6.739 0.369 -0.6562 0.2443 0.3423 + 5141TIP3 H137442 3.342 6.811 0.385 0.1008 0.8537 0.6372 + 5141TIP3 H237443 3.483 6.766 0.416 0.6856 0.6868 -1.9796 + 5142TIP3 OH237444 7.163 4.521 8.472 -0.2010 0.1225 -0.2446 + 5142TIP3 H137445 7.167 4.505 8.378 0.8925 -0.4297 -0.1192 + 5142TIP3 H237446 7.228 4.590 8.488 -0.3553 0.1885 0.1138 + 5143TIP3 OH237447 2.592 0.959 8.643 -0.0927 -0.5818 0.0452 + 5143TIP3 H137448 2.549 0.945 8.558 0.9633 -1.4723 -0.3589 + 5143TIP3 H237449 2.592 0.873 8.684 0.6734 -0.4456 0.3378 + 5144TIP3 OH237450 0.151 4.874 0.470 -0.3634 0.0234 1.2150 + 5144TIP3 H137451 0.094 4.857 0.545 -0.4494 0.4949 1.2611 + 5144TIP3 H237452 0.121 4.814 0.402 0.1176 -0.8489 1.7589 + 5145TIP3 OH237453 7.134 4.460 8.206 0.6280 -0.2319 0.4130 + 5145TIP3 H137454 7.182 4.436 8.126 -1.1046 -3.8459 0.2857 + 5145TIP3 H237455 7.044 4.476 8.175 0.6762 2.1014 1.2474 + 5146TIP3 OH237456 3.979 6.515 0.223 0.1929 -0.1121 0.1309 + 5146TIP3 H137457 3.914 6.565 0.272 -1.1529 -0.9118 -0.7583 + 5146TIP3 H237458 4.063 6.551 0.250 -0.4028 -0.8898 3.4806 + 5147TIP3 OH237459 6.340 0.990 9.901 -0.0385 -0.7570 -0.1548 + 5147TIP3 H137460 6.403 0.922 9.928 -0.5970 -0.8582 0.9638 + 5147TIP3 H237461 6.268 0.941 9.861 -1.7924 -1.2045 3.1873 + 5148TIP3 OH237462 7.522 6.495 8.230 0.0281 -0.4853 0.0492 + 5148TIP3 H137463 7.444 6.533 8.270 0.5593 0.8162 -0.1154 + 5148TIP3 H237464 7.533 6.411 8.275 -1.1002 -0.4015 0.5091 + 5149TIP3 OH237465 0.538 6.555 1.061 0.2754 0.3795 -0.3202 + 5149TIP3 H137466 0.628 6.543 1.093 0.4120 1.5502 -0.1945 + 5149TIP3 H237467 0.499 6.618 1.122 -0.2122 0.8578 -1.1056 + 5150TIP3 OH237468 4.934 1.230 9.268 0.0736 0.6232 -0.3023 + 5150TIP3 H137469 4.948 1.296 9.200 0.7917 0.0723 -0.7054 + 5150TIP3 H237470 4.980 1.153 9.236 -3.2360 -1.1061 -1.2918 + 5151TIP3 OH237471 6.005 1.171 3.148 -0.1126 0.1830 0.0674 + 5151TIP3 H137472 5.993 1.076 3.156 0.2950 0.0222 -1.1187 + 5151TIP3 H237473 5.991 1.204 3.237 -1.4975 -0.8419 0.2715 + 5152TIP3 OH237474 6.639 2.867 0.377 0.3617 0.0769 0.5441 + 5152TIP3 H137475 6.550 2.886 0.349 0.3883 -1.5760 -0.8223 + 5152TIP3 H237476 6.693 2.885 0.299 0.5478 -3.7245 -0.4356 + 5153TIP3 OH237477 2.032 7.414 7.310 0.1250 -0.2325 0.2278 + 5153TIP3 H137478 1.997 7.332 7.274 0.2820 0.2924 -1.2141 + 5153TIP3 H237479 2.067 7.461 7.233 -1.0299 1.7034 0.7954 + 5154TIP3 OH237480 6.221 6.628 8.430 0.9285 0.3623 -0.5501 + 5154TIP3 H137481 6.289 6.668 8.375 1.1088 1.4501 0.4394 + 5154TIP3 H237482 6.252 6.640 8.519 1.2956 -2.5874 -0.1638 + 5155TIP3 OH237483 5.727 4.584 9.834 0.0751 0.0037 -0.2406 + 5155TIP3 H137484 5.670 4.508 9.835 -0.0129 0.0693 0.9684 + 5155TIP3 H237485 5.783 4.573 9.911 -1.5755 2.3628 1.4269 + 5156TIP3 OH237486 6.414 7.125 1.966 -0.3604 0.7266 -0.7195 + 5156TIP3 H137487 6.360 7.145 2.042 -1.6726 1.7943 -1.8896 + 5156TIP3 H237488 6.427 7.209 1.922 0.1921 0.1105 -1.7931 + 5157TIP3 OH237489 0.979 1.364 7.382 -0.0401 -0.2902 -0.3442 + 5157TIP3 H137490 1.066 1.401 7.362 0.5462 -2.0520 -1.2619 + 5157TIP3 H237491 0.960 1.307 7.308 -0.8950 -1.8347 1.0036 + 5158TIP3 OH237492 2.217 1.028 7.666 0.6562 0.1943 0.1186 + 5158TIP3 H137493 2.213 0.945 7.713 0.3108 0.5983 0.8326 + 5158TIP3 H237494 2.251 1.006 7.580 0.1535 -0.7501 0.1471 + 5159TIP3 OH237495 0.549 0.603 0.816 0.3747 -0.1383 -0.2509 + 5159TIP3 H137496 0.457 0.591 0.841 0.1375 0.2144 -0.9164 + 5159TIP3 H237497 0.545 0.641 0.728 1.1431 0.8918 0.1390 + 5160TIP3 OH237498 2.872 6.992 0.370 -0.5294 -0.0911 0.0839 + 5160TIP3 H137499 2.802 7.002 0.435 0.0586 -1.2398 0.9435 + 5160TIP3 H237500 2.949 7.029 0.413 -0.0320 -1.2794 0.2508 + 5161TIP3 OH237501 2.090 3.335 7.593 0.0045 0.3193 -0.0201 + 5161TIP3 H137502 2.173 3.304 7.628 0.1374 1.4197 0.7005 + 5161TIP3 H237503 2.075 3.418 7.638 -1.5881 0.0459 -0.0091 + 5162TIP3 OH237504 5.984 2.457 1.840 -0.3890 0.3539 0.7668 + 5162TIP3 H137505 5.921 2.431 1.906 0.0293 2.1565 1.9521 + 5162TIP3 H237506 6.069 2.433 1.877 -0.2880 -1.6952 -0.6418 + 5163TIP3 OH237507 4.697 6.222 9.212 -0.1060 0.0250 0.0165 + 5163TIP3 H137508 4.656 6.239 9.127 1.3745 -0.8612 -0.9108 + 5163TIP3 H237509 4.779 6.178 9.191 0.5231 0.2094 1.8954 + 5164TIP3 OH237510 5.871 5.628 9.487 0.0588 0.4168 -0.0387 + 5164TIP3 H137511 5.948 5.674 9.455 0.6304 -0.3132 0.2379 + 5164TIP3 H237512 5.802 5.694 9.489 0.2954 0.7586 -1.6398 + 5165TIP3 OH237513 5.681 4.914 1.084 0.2905 0.4703 -0.4415 + 5165TIP3 H137514 5.764 4.906 1.038 0.9970 -1.4906 1.0757 + 5165TIP3 H237515 5.622 4.955 1.020 1.7712 -0.2430 -2.3416 + 5166TIP3 OH237516 1.429 2.512 7.846 0.2097 -0.5180 -0.5093 + 5166TIP3 H137517 1.336 2.532 7.834 0.3832 0.5813 -0.1527 + 5166TIP3 H237518 1.443 2.432 7.796 -1.3276 -1.7699 0.9331 + 5167TIP3 OH237519 2.826 5.846 9.840 0.1766 -0.4608 0.1589 + 5167TIP3 H137520 2.906 5.821 9.793 -0.8506 -1.7325 -0.9908 + 5167TIP3 H237521 2.854 5.916 9.899 1.6436 0.9663 -2.0591 + 5168TIP3 OH237522 3.023 3.829 2.339 -0.2700 -0.0574 0.0285 + 5168TIP3 H137523 3.088 3.764 2.311 0.5023 0.6850 0.0661 + 5168TIP3 H237524 2.949 3.777 2.370 0.9111 -0.9607 1.4629 + 5169TIP3 OH237525 0.331 7.278 9.282 -0.1630 0.1369 0.2967 + 5169TIP3 H137526 0.407 7.323 9.320 -0.7021 0.5895 0.8478 + 5169TIP3 H237527 0.345 7.284 9.187 -0.7257 2.3958 0.3101 + 5170TIP3 OH237528 6.802 5.280 8.108 0.2823 0.2139 -0.1032 + 5170TIP3 H137529 6.719 5.250 8.145 -1.0189 1.0549 -2.1548 + 5170TIP3 H237530 6.835 5.344 8.171 -1.4406 1.0217 0.0365 + 5171TIP3 OH237531 2.248 6.903 8.486 0.0386 0.2046 -0.4724 + 5171TIP3 H137532 2.237 6.822 8.436 0.7391 -0.3225 0.2017 + 5171TIP3 H237533 2.182 6.962 8.450 -0.1246 -0.4801 -1.3445 + 5172TIP3 OH237534 4.837 3.531 9.108 -0.6669 0.2928 0.0040 + 5172TIP3 H137535 4.823 3.625 9.094 -2.3331 -0.0340 -0.7437 + 5172TIP3 H237536 4.894 3.527 9.184 -0.5773 1.9140 0.0684 + 5173TIP3 OH237537 0.266 2.164 9.618 0.1746 0.3078 0.2917 + 5173TIP3 H137538 0.323 2.153 9.541 -1.4838 -1.8047 -0.7702 + 5173TIP3 H237539 0.294 2.095 9.678 -0.6991 -0.2216 0.1073 + 5174TIP3 OH237540 3.788 2.833 0.762 0.7847 0.2601 0.3749 + 5174TIP3 H137541 3.824 2.746 0.748 0.7032 0.4002 -0.8594 + 5174TIP3 H237542 3.697 2.818 0.787 0.4685 -0.0114 -0.8566 + 5175TIP3 OH237543 5.715 4.315 8.518 -0.7807 0.4039 0.0067 + 5175TIP3 H137544 5.773 4.326 8.594 1.0767 -1.4184 -1.0334 + 5175TIP3 H237545 5.683 4.225 8.525 0.5232 -0.2894 -2.0142 + 5176TIP3 OH237546 4.339 2.336 8.502 0.2032 0.3714 0.6332 + 5176TIP3 H137547 4.290 2.254 8.495 1.6490 -0.7488 2.5668 + 5176TIP3 H237548 4.327 2.363 8.593 2.1422 0.6905 0.8275 + 5177TIP3 OH237549 4.140 1.491 8.870 -0.4629 0.6622 0.2687 + 5177TIP3 H137550 4.052 1.474 8.837 -0.5043 0.9256 0.2394 + 5177TIP3 H237551 4.197 1.444 8.810 -0.6217 -0.0816 0.6959 + 5178TIP3 OH237552 2.481 1.012 9.907 0.1550 -0.1487 -0.1086 + 5178TIP3 H137553 2.557 1.060 9.939 0.7717 -0.5910 -0.8605 + 5178TIP3 H237554 2.436 0.983 9.986 -0.3126 1.7532 0.3732 + 5179TIP3 OH237555 4.946 2.931 8.046 0.0480 0.3033 0.2654 + 5179TIP3 H137556 4.879 2.864 8.034 0.8132 -0.8804 2.1174 + 5179TIP3 H237557 4.906 2.993 8.108 -1.1563 2.3942 -2.4022 + 5180TIP3 OH237558 5.529 2.804 7.446 0.4033 0.0958 0.0565 + 5180TIP3 H137559 5.548 2.813 7.353 -1.0359 -1.9199 -0.5219 + 5180TIP3 H237560 5.435 2.784 7.449 0.3879 0.2749 1.9565 + 5181TIP3 OH237561 0.716 4.046 8.333 -0.0391 -0.1055 0.1646 + 5181TIP3 H137562 0.742 4.052 8.241 -0.2047 -0.2680 0.1059 + 5181TIP3 H237563 0.726 4.135 8.367 0.3766 -0.1194 0.0841 + 5182TIP3 OH237564 0.936 1.121 7.225 0.0259 -0.1158 -0.2896 + 5182TIP3 H137565 0.952 1.141 7.133 -0.2595 -1.3014 -0.6097 + 5182TIP3 H237566 0.903 1.031 7.225 3.1292 -1.4195 1.2013 + 5183TIP3 OH237567 7.120 2.848 8.250 -0.5714 0.2661 0.2769 + 5183TIP3 H137568 7.187 2.811 8.308 -0.3536 0.7579 0.3384 + 5183TIP3 H237569 7.125 2.942 8.264 -1.7503 0.2674 0.7993 + 5184TIP3 OH237570 2.114 0.615 9.337 0.8255 0.1999 0.0284 + 5184TIP3 H137571 2.064 0.666 9.274 -2.0752 -1.2018 1.0181 + 5184TIP3 H237572 2.122 0.528 9.298 0.7019 -0.1480 0.7503 + 5185TIP3 OH237573 1.779 2.840 2.052 0.3135 0.2146 0.7370 + 5185TIP3 H137574 1.711 2.788 2.012 0.2771 0.5557 0.3461 + 5185TIP3 H237575 1.855 2.830 1.994 0.1118 1.1027 0.3042 + 5186TIP3 OH237576 1.893 3.331 8.823 0.1867 -0.0596 0.1612 + 5186TIP3 H137577 1.820 3.322 8.884 0.7338 0.0247 0.8483 + 5186TIP3 H237578 1.876 3.413 8.777 1.3457 1.5855 2.4547 + 5187TIP3 OH237579 3.923 3.422 0.321 -0.0605 -0.1996 -0.0985 + 5187TIP3 H137580 4.012 3.411 0.354 0.1023 0.4963 -0.2856 + 5187TIP3 H237581 3.867 3.405 0.396 0.2674 0.3128 0.2658 + 5188TIP3 OH237582 7.472 0.890 7.633 0.5551 -0.2688 0.8671 + 5188TIP3 H137583 7.468 0.800 7.602 0.2270 0.2994 -0.8410 + 5188TIP3 H237584 7.381 0.921 7.628 0.8368 0.5086 0.2782 + 5189TIP3 OH237585 4.011 2.800 2.071 -0.7537 0.5343 0.4420 + 5189TIP3 H137586 4.059 2.780 2.150 1.3005 -0.3063 -0.9422 + 5189TIP3 H237587 4.073 2.849 2.016 -1.2401 -1.0064 -1.6143 + 5190TIP3 OH237588 1.509 5.618 1.833 0.7478 -0.0644 -0.0676 + 5190TIP3 H137589 1.544 5.637 1.920 -2.1046 -1.9838 1.6494 + 5190TIP3 H237590 1.576 5.563 1.791 1.9421 0.4646 1.0956 + 5191TIP3 OH237591 2.186 6.405 7.007 0.0601 0.6101 -0.3051 + 5191TIP3 H137592 2.225 6.322 7.035 1.2791 0.7206 -1.5459 + 5191TIP3 H237593 2.234 6.428 6.927 -0.4849 2.3427 -0.1777 + 5192TIP3 OH237594 0.416 2.536 1.165 0.2952 -0.1049 0.4106 + 5192TIP3 H137595 0.339 2.535 1.108 -0.2595 0.1244 1.1420 + 5192TIP3 H237596 0.461 2.455 1.144 -1.5222 -1.5753 1.7741 + 5193TIP3 OH237597 2.205 1.537 0.134 0.1587 -0.2624 -0.1796 + 5193TIP3 H137598 2.188 1.631 0.132 -0.5126 -0.3989 -1.7342 + 5193TIP3 H237599 2.251 1.524 0.217 0.0805 1.3954 0.1707 + 5194TIP3 OH237600 5.118 6.112 8.690 -0.4204 0.3710 -0.8255 + 5194TIP3 H137601 5.204 6.148 8.711 -0.6553 -0.1231 1.1162 + 5194TIP3 H237602 5.127 6.083 8.599 0.9998 1.6213 -1.1362 + 5195TIP3 OH237603 6.996 2.357 2.330 0.4950 -0.1303 0.1153 + 5195TIP3 H137604 7.012 2.450 2.319 -0.0086 0.0478 0.8563 + 5195TIP3 H237605 7.009 2.340 2.423 -0.1352 -0.6533 0.1230 + 5196TIP3 OH237606 1.052 7.132 1.031 -0.1221 0.2421 -0.1181 + 5196TIP3 H137607 1.120 7.162 0.970 0.0199 0.4605 0.1412 + 5196TIP3 H237608 0.975 7.120 0.977 -0.1071 0.8188 -0.2810 + 5197TIP3 OH237609 6.782 5.050 7.127 -0.4610 0.0360 -0.5261 + 5197TIP3 H137610 6.861 5.061 7.074 0.9049 -0.7442 1.2365 + 5197TIP3 H237611 6.788 5.119 7.193 -1.5924 0.3394 -0.7219 + 5198TIP3 OH237612 4.397 1.595 2.573 -0.0613 -0.1727 0.2826 + 5198TIP3 H137613 4.391 1.570 2.481 -1.4923 0.3285 0.2115 + 5198TIP3 H237614 4.356 1.523 2.620 1.7217 -0.9904 0.6658 + 5199TIP3 OH237615 7.028 5.148 7.017 -0.5827 -0.0133 0.7416 + 5199TIP3 H137616 6.985 5.124 6.934 -0.8908 1.0781 0.5735 + 5199TIP3 H237617 7.024 5.244 7.019 1.4595 0.1220 0.9272 + 5200TIP3 OH237618 6.129 3.112 6.196 -0.1578 0.2612 -0.8841 + 5200TIP3 H137619 6.112 3.039 6.256 -0.0307 0.0265 -1.1348 + 5200TIP3 H237620 6.074 3.183 6.230 0.7209 0.4662 0.1376 + 5201TIP3 OH237621 2.849 7.152 6.758 0.0895 0.6159 -0.1078 + 5201TIP3 H137622 2.893 7.100 6.691 -0.3130 -2.4371 1.8036 + 5201TIP3 H237623 2.760 7.165 6.724 0.0712 -0.3294 -0.4417 + 5202TIP3 OH237624 0.629 2.599 7.888 0.3038 0.2308 0.6401 + 5202TIP3 H137625 0.697 2.537 7.914 0.5382 -0.2643 -1.0486 + 5202TIP3 H237626 0.548 2.547 7.888 0.4055 0.0619 -0.1954 + 5203TIP3 OH237627 5.786 2.488 9.319 -0.0285 -0.1663 -0.5840 + 5203TIP3 H137628 5.697 2.511 9.348 0.3873 -0.3047 0.8688 + 5203TIP3 H237629 5.807 2.407 9.367 0.3355 -0.9650 -2.0371 + 5204TIP3 OH237630 6.853 2.409 1.029 -0.4847 -0.5989 -0.6375 + 5204TIP3 H137631 6.825 2.440 1.115 3.7392 0.8385 0.4809 + 5204TIP3 H237632 6.818 2.474 0.968 -0.1599 0.7294 0.5357 + 5205TIP3 OH237633 2.354 1.549 2.463 0.1835 -0.1692 0.3181 + 5205TIP3 H137634 2.291 1.545 2.535 -1.6320 -0.8602 -1.2438 + 5205TIP3 H237635 2.410 1.473 2.476 -1.1378 -1.2003 0.1315 + 5206TIP3 OH237636 4.090 5.619 0.865 0.0202 -0.0298 0.3136 + 5206TIP3 H137637 4.011 5.668 0.885 0.8523 0.9413 1.2904 + 5206TIP3 H237638 4.161 5.684 0.865 0.5599 -0.4659 -2.7704 + 5207TIP3 OH237639 1.039 3.727 6.843 0.3991 0.3726 0.4798 + 5207TIP3 H137640 1.087 3.659 6.797 0.0439 -0.0059 0.6570 + 5207TIP3 H237641 1.103 3.767 6.902 0.4696 -0.2186 0.8124 + 5208TIP3 OH237642 7.217 3.464 7.913 -0.0951 0.2384 0.0296 + 5208TIP3 H137643 7.310 3.457 7.932 -0.4242 -0.5230 1.5156 + 5208TIP3 H237644 7.201 3.558 7.903 0.6891 0.4341 0.5629 + 5209TIP3 OH237645 0.489 6.511 1.901 0.3366 0.5715 -0.4183 + 5209TIP3 H137646 0.553 6.480 1.837 -0.5982 -1.3599 -0.5239 + 5209TIP3 H237647 0.521 6.479 1.985 0.8580 1.9230 -0.0840 + 5210TIP3 OH237648 3.666 1.351 8.876 0.3110 -1.0166 -0.4183 + 5210TIP3 H137649 3.712 1.318 8.798 0.5094 -1.6852 -0.0244 + 5210TIP3 H237650 3.574 1.348 8.852 0.4515 0.8380 -1.4147 + 5211TIP3 OH237651 1.065 0.073 1.632 0.1641 0.3986 0.2309 + 5211TIP3 H137652 0.996 0.071 1.566 -0.2538 -1.5784 0.6510 + 5211TIP3 H237653 1.104 -0.014 1.629 -0.9900 -0.4065 3.6879 + 5212TIP3 OH237654 1.607 4.093 7.136 -0.6493 -0.5092 -0.1282 + 5212TIP3 H137655 1.523 4.049 7.124 0.2132 -1.9013 -1.4240 + 5212TIP3 H237656 1.671 4.036 7.092 0.6337 1.7181 -1.3735 + 5213TIP3 OH237657 7.249 6.753 9.433 -0.0706 0.2369 -0.3131 + 5213TIP3 H137658 7.342 6.775 9.439 0.5582 -2.1288 -0.7143 + 5213TIP3 H237659 7.213 6.820 9.374 1.6433 0.4146 -1.2246 + 5214TIP3 OH237660 2.991 7.545 1.801 -0.3073 0.1788 0.3526 + 5214TIP3 H137661 3.010 7.490 1.877 2.2030 0.1314 -0.2128 + 5214TIP3 H237662 3.020 7.633 1.827 1.0271 0.0691 -0.6620 + 5215TIP3 OH237663 2.381 6.957 7.066 -0.1296 0.4226 -0.2194 + 5215TIP3 H137664 2.358 6.935 7.156 2.6757 -0.4701 0.3849 + 5215TIP3 H237665 2.458 7.013 7.074 0.5309 -0.1603 -2.0711 + 5216TIP3 OH237666 7.523 6.615 9.156 -0.2927 0.0927 -0.6152 + 5216TIP3 H137667 7.562 6.543 9.205 -0.5632 0.5061 0.2313 + 5216TIP3 H237668 7.440 6.579 9.123 -0.9085 0.3007 0.6513 + 5217TIP3 OH237669 0.136 2.152 8.375 -0.5602 0.3825 -0.2825 + 5217TIP3 H137670 0.226 2.183 8.362 0.0859 -0.9986 0.5890 + 5217TIP3 H237671 0.094 2.221 8.426 0.1500 0.8598 -0.3215 + 5218TIP3 OH237672 7.211 6.822 7.594 0.6743 -0.3793 0.4260 + 5218TIP3 H137673 7.178 6.836 7.505 1.0662 1.9608 0.5962 + 5218TIP3 H237674 7.233 6.729 7.596 0.4928 -0.5382 -1.8663 + 5219TIP3 OH237675 3.674 3.868 0.771 0.0237 0.8336 -0.0513 + 5219TIP3 H137676 3.634 3.846 0.687 1.6133 0.0812 -0.6581 + 5219TIP3 H237677 3.756 3.912 0.748 1.5642 -1.2920 0.9977 + 5220TIP3 OH237678 1.295 2.995 0.045 0.4651 -0.5306 0.1382 + 5220TIP3 H137679 1.237 2.997 -0.032 2.1102 -0.2640 -1.1468 + 5220TIP3 H237680 1.373 3.043 0.018 0.8481 0.1354 2.2261 + 5221TIP3 OH237681 6.637 4.547 9.076 -0.3482 -0.4478 -0.0965 + 5221TIP3 H137682 6.550 4.564 9.040 0.6157 2.1045 -1.4510 + 5221TIP3 H237683 6.684 4.503 9.005 0.2787 0.7496 -0.4497 + 5222TIP3 OH237684 3.227 6.084 9.160 0.2607 0.1608 0.5110 + 5222TIP3 H137685 3.204 6.074 9.068 -0.5487 0.5317 0.6613 + 5222TIP3 H237686 3.313 6.043 9.168 -0.7306 -2.1164 0.0989 + 5223TIP3 OH237687 0.462 1.745 7.151 -0.2402 -0.3952 -0.6016 + 5223TIP3 H137688 0.375 1.757 7.187 -0.4996 1.4338 -1.7316 + 5223TIP3 H237689 0.454 1.766 7.058 1.3975 -0.1361 -0.7275 + 5224TIP3 OH237690 5.137 7.427 8.237 -0.1045 -0.3553 0.2257 + 5224TIP3 H137691 5.147 7.498 8.300 -0.1140 -0.3575 0.2300 + 5224TIP3 H237692 5.155 7.467 8.152 1.3320 -0.6546 0.3600 + 5225TIP3 OH237693 6.912 6.748 2.530 0.0900 0.1959 0.1067 + 5225TIP3 H137694 6.904 6.726 2.623 0.1672 0.7862 0.2564 + 5225TIP3 H237695 6.992 6.799 2.525 -0.1318 0.5102 -0.2229 + 5226TIP3 OH237696 0.239 6.736 9.946 -0.1861 0.0849 -0.0168 + 5226TIP3 H137697 0.210 6.718 10.035 -0.7567 -0.4615 -0.3088 + 5226TIP3 H237698 0.244 6.831 9.941 0.8357 0.1006 0.9089 + 5227TIP3 OH237699 7.569 2.890 8.031 0.0182 0.5288 -0.7177 + 5227TIP3 H137700 7.519 2.830 7.976 -0.0380 1.1103 -1.3114 + 5227TIP3 H237701 7.535 2.977 8.009 0.1314 0.7900 0.0960 + 5228TIP3 OH237702 6.630 5.187 1.475 0.1573 0.0381 0.0328 + 5228TIP3 H137703 6.657 5.279 1.477 -0.0649 0.1108 -0.2466 + 5228TIP3 H237704 6.703 5.142 1.433 -0.6133 0.4040 -1.7952 + 5229TIP3 OH237705 2.763 6.097 6.475 0.4850 -0.3994 -0.5848 + 5229TIP3 H137706 2.760 6.150 6.396 -0.8162 -2.8287 -2.2874 + 5229TIP3 H237707 2.677 6.109 6.516 0.2265 -1.0511 -0.9176 + 5230TIP3 OH237708 2.547 0.698 0.615 0.0620 0.0888 0.6921 + 5230TIP3 H137709 2.556 0.664 0.525 1.2667 2.5794 -0.2308 + 5230TIP3 H237710 2.630 0.673 0.657 0.4379 0.8088 0.3931 + 5231TIP3 OH237711 4.254 0.436 8.751 -0.3180 -0.8522 0.4368 + 5231TIP3 H137712 4.304 0.465 8.675 -0.3641 -2.8551 -0.4073 + 5231TIP3 H237713 4.167 0.472 8.738 0.3301 0.9947 0.9071 + 5232TIP3 OH237714 1.565 5.966 7.539 -0.2247 0.5379 -0.2679 + 5232TIP3 H137715 1.476 5.940 7.564 -0.6078 1.1641 -0.9418 + 5232TIP3 H237716 1.590 5.903 7.471 0.3528 -0.4171 0.7875 + 5233TIP3 OH237717 3.398 0.926 2.487 -0.3070 0.3434 -0.9044 + 5233TIP3 H137718 3.312 0.937 2.527 0.0233 -0.9313 0.2544 + 5233TIP3 H237719 3.453 0.891 2.558 1.6408 2.7233 -1.1195 + 5234TIP3 OH237720 4.688 4.821 1.425 -0.2225 0.6484 0.8183 + 5234TIP3 H137721 4.772 4.860 1.454 0.9006 -0.2048 -1.1226 + 5234TIP3 H237722 4.625 4.892 1.435 1.4526 2.5330 -1.0853 + 5235TIP3 OH237723 6.819 1.234 7.150 -0.1292 -0.0475 -0.4044 + 5235TIP3 H137724 6.810 1.140 7.164 0.1004 -0.3805 -2.2297 + 5235TIP3 H237725 6.868 1.241 7.068 2.0091 1.6665 0.9170 + 5236TIP3 OH237726 3.588 3.201 9.144 -0.4748 0.0546 0.3870 + 5236TIP3 H137727 3.666 3.187 9.197 -0.0197 0.4428 -0.1745 + 5236TIP3 H237728 3.516 3.174 9.201 0.1125 -1.0599 0.6298 + 5237TIP3 OH237729 4.973 1.507 6.882 0.1531 0.0108 0.0390 + 5237TIP3 H137730 5.057 1.542 6.852 0.9590 -0.7214 1.3395 + 5237TIP3 H237731 4.910 1.534 6.815 1.7344 -1.0916 -1.9850 + 5238TIP3 OH237732 2.040 2.999 1.619 0.5520 0.0192 0.5825 + 5238TIP3 H137733 2.027 3.074 1.561 -0.3529 -0.0779 0.6472 + 5238TIP3 H237734 2.123 2.961 1.590 0.2475 0.1204 -0.4906 + 5239TIP3 OH237735 7.582 1.651 2.626 -0.1257 0.3192 0.1586 + 5239TIP3 H137736 7.645 1.703 2.577 0.4187 -2.5007 -2.3689 + 5239TIP3 H237737 7.586 1.564 2.587 -2.2308 -1.2270 3.0102 + 5240TIP3 OH237738 5.146 6.853 8.152 0.0640 -0.0548 -0.2738 + 5240TIP3 H137739 5.134 6.945 8.178 -0.1743 0.2977 -1.5713 + 5240TIP3 H237740 5.119 6.850 8.060 3.4804 -0.6266 -1.4110 + 5241TIP3 OH237741 5.986 5.205 2.648 0.1969 -0.4170 -0.3578 + 5241TIP3 H137742 5.929 5.263 2.700 0.1125 0.2885 -1.2208 + 5241TIP3 H237743 6.074 5.237 2.665 0.3658 -1.4873 0.9498 + 5242TIP3 OH237744 4.408 2.010 7.450 0.0437 0.5845 -0.1443 + 5242TIP3 H137745 4.332 2.017 7.508 0.0341 -0.1304 -0.0661 + 5242TIP3 H237746 4.371 1.981 7.367 0.2333 0.2672 -0.1160 + 5243TIP3 OH237747 2.465 6.051 1.625 -0.3501 0.6410 -0.4736 + 5243TIP3 H137748 2.386 6.026 1.672 0.8923 -1.3006 0.7133 + 5243TIP3 H237749 2.517 6.100 1.688 -0.6638 2.1480 -1.3290 + 5244TIP3 OH237750 1.319 4.408 0.887 -0.2265 -0.3736 0.0622 + 5244TIP3 H137751 1.363 4.375 0.965 -0.6443 1.0581 0.9512 + 5244TIP3 H237752 1.306 4.501 0.905 -0.8404 -0.1283 -1.4908 + 5245TIP3 OH237753 3.851 2.758 7.751 0.0110 -0.1786 0.5311 + 5245TIP3 H137754 3.864 2.734 7.843 0.2945 2.6866 1.3619 + 5245TIP3 H237755 3.792 2.834 7.755 2.0884 1.7005 -1.3731 + 5246TIP3 OH237756 2.389 0.575 1.448 -0.5085 -0.4939 0.2276 + 5246TIP3 H137757 2.427 0.594 1.534 -0.9789 -1.2569 0.6129 + 5246TIP3 H237758 2.325 0.645 1.434 1.5649 1.3031 -0.8047 + 5247TIP3 OH237759 6.797 7.583 0.659 -0.9460 -0.5007 0.0427 + 5247TIP3 H137760 6.850 7.504 0.672 -0.6734 -0.2202 0.6818 + 5247TIP3 H237761 6.822 7.616 0.573 0.3475 -0.0573 0.5707 + 5248TIP3 OH237762 3.901 7.563 3.204 -0.0851 -1.1442 0.3763 + 5248TIP3 H137763 3.896 7.488 3.145 -2.0087 -0.2014 -0.7415 + 5248TIP3 H237764 3.815 7.568 3.245 0.0944 0.2713 0.6330 + 5249TIP3 OH237765 0.680 6.825 7.005 -0.0938 -0.5860 -0.5103 + 5249TIP3 H137766 0.632 6.823 6.922 -0.3381 -0.1412 -0.3844 + 5249TIP3 H237767 0.663 6.912 7.040 0.7469 -0.4525 -0.4221 + 5250TIP3 OH237768 2.899 4.686 8.229 -0.4152 0.2318 -0.6473 + 5250TIP3 H137769 2.832 4.648 8.173 -1.0644 0.3995 -0.0043 + 5250TIP3 H237770 2.965 4.618 8.237 -1.4117 -0.6795 0.2428 + 5251TIP3 OH237771 6.126 7.447 0.021 -0.6691 0.0654 -0.0590 + 5251TIP3 H137772 6.088 7.533 0.004 -2.1434 -0.3499 0.9379 + 5251TIP3 H237773 6.139 7.445 0.115 1.6213 0.0609 -0.3231 + 5252TIP3 OH237774 4.171 3.625 9.179 0.0730 0.4836 0.3258 + 5252TIP3 H137775 4.106 3.555 9.187 1.0793 -0.3101 1.7831 + 5252TIP3 H237776 4.243 3.586 9.129 -0.3544 1.2358 -0.9239 + 5253TIP3 OH237777 6.868 4.486 9.432 -0.0533 0.0134 0.4831 + 5253TIP3 H137778 6.921 4.408 9.453 -0.1888 0.0783 1.0783 + 5253TIP3 H237779 6.933 4.556 9.422 0.0653 -0.1628 -0.0042 + 5254TIP3 OH237780 1.369 6.753 0.782 -0.4868 -0.8591 0.3546 + 5254TIP3 H137781 1.426 6.714 0.848 -1.1395 0.3061 1.6431 + 5254TIP3 H237782 1.285 6.765 0.826 -0.1202 2.6558 0.3154 + 5255TIP3 OH237783 3.336 1.308 0.964 0.2041 -0.0937 -0.0214 + 5255TIP3 H137784 3.414 1.278 1.011 -0.5270 0.2673 1.4767 + 5255TIP3 H237785 3.305 1.231 0.916 1.3199 -0.3026 -0.4332 + 5256TIP3 OH237786 5.290 1.272 2.520 1.2268 0.7232 0.2354 + 5256TIP3 H137787 5.334 1.187 2.524 0.6911 0.4586 0.6244 + 5256TIP3 H237788 5.360 1.334 2.499 1.6205 0.1902 -0.0691 + 5257TIP3 OH237789 1.055 4.222 8.977 0.3884 0.1361 -0.2412 + 5257TIP3 H137790 1.037 4.202 8.885 1.4398 -1.2875 -0.1772 + 5257TIP3 H237791 1.114 4.152 9.005 0.7803 1.0389 1.2840 + 5258TIP3 OH237792 2.966 2.969 0.847 -0.1291 0.0283 0.4847 + 5258TIP3 H137793 2.987 2.892 0.794 -0.8198 0.3063 -0.2176 + 5258TIP3 H237794 2.882 2.948 0.887 -0.2143 0.3193 0.4632 + 5259TIP3 OH237795 5.684 6.591 9.135 0.1243 0.5934 -0.0377 + 5259TIP3 H137796 5.726 6.509 9.110 2.2807 0.9354 2.1638 + 5259TIP3 H237797 5.708 6.652 9.065 1.1361 0.1158 -0.1303 + 5260TIP3 OH237798 4.252 7.465 8.898 -0.7711 0.6455 -0.5001 + 5260TIP3 H137799 4.338 7.506 8.896 -0.7211 0.5312 -1.7048 + 5260TIP3 H237800 4.211 7.498 8.978 0.5563 0.3317 0.3293 + 5261TIP3 OH237801 5.031 1.978 1.224 -0.0144 -0.1776 -0.0059 + 5261TIP3 H137802 5.028 2.000 1.131 -1.2621 -0.7696 -0.1361 + 5261TIP3 H237803 5.050 1.885 1.226 -0.4304 -0.2586 0.3109 + 5262TIP3 OH237804 5.197 1.489 7.818 0.1330 0.0724 -0.0045 + 5262TIP3 H137805 5.114 1.498 7.771 -0.3535 -0.4327 0.7384 + 5262TIP3 H237806 5.205 1.395 7.835 1.1237 0.0441 -0.5171 + 5263TIP3 OH237807 3.382 4.169 7.862 -0.1549 -0.0808 0.2598 + 5263TIP3 H137808 3.435 4.201 7.936 -0.2164 1.4509 -0.3159 + 5263TIP3 H237809 3.299 4.143 7.901 -0.2996 1.0038 0.7311 + 5264TIP3 OH237810 5.062 0.754 1.483 -0.0295 -0.3238 0.0300 + 5264TIP3 H137811 5.026 0.712 1.405 0.2740 -0.9935 0.2426 + 5264TIP3 H237812 5.142 0.705 1.501 0.2901 0.3052 0.3307 + 5265TIP3 OH237813 0.294 1.312 9.822 0.0887 -0.7649 -0.0639 + 5265TIP3 H137814 0.311 1.284 9.733 2.0923 1.5471 -0.4972 + 5265TIP3 H237815 0.371 1.284 9.871 -0.1734 -0.4188 0.5583 + 5266TIP3 OH237816 6.959 5.981 7.812 0.3291 -0.0913 0.8262 + 5266TIP3 H137817 6.964 6.063 7.861 -2.1855 0.7989 -0.2197 + 5266TIP3 H237818 6.880 5.990 7.759 1.5237 -2.0508 -1.4670 + 5267TIP3 OH237819 3.078 1.842 9.135 0.1446 0.2830 -0.6397 + 5267TIP3 H137820 3.065 1.762 9.083 -1.4169 1.2019 -1.7311 + 5267TIP3 H237821 3.031 1.825 9.217 1.8230 -0.8045 0.1466 + 5268TIP3 OH237822 2.740 4.066 7.284 -0.1277 -0.1453 -0.3651 + 5268TIP3 H137823 2.743 4.104 7.197 -2.2849 -1.5795 -1.1415 + 5268TIP3 H237824 2.667 4.109 7.327 0.1065 -0.3619 0.2610 + 5269TIP3 OH237825 4.676 4.863 3.204 -1.0229 -0.3526 -0.2535 + 5269TIP3 H137826 4.718 4.896 3.283 -0.7257 -0.7624 -0.2391 + 5269TIP3 H237827 4.711 4.775 3.192 -4.4664 -2.2147 1.7576 + 5270TIP3 OH237828 7.187 2.288 9.966 0.1629 0.3587 0.3057 + 5270TIP3 H137829 7.278 2.313 9.983 0.5993 -0.8024 -0.1748 + 5270TIP3 H237830 7.146 2.286 10.052 1.3850 -1.9316 0.9118 + 5271TIP3 OH237831 4.454 6.126 7.862 0.9498 -0.1527 -0.1139 + 5271TIP3 H137832 4.403 6.154 7.938 1.6236 0.8650 -0.0163 + 5271TIP3 H237833 4.389 6.093 7.800 0.2200 0.7040 0.1769 + 5272TIP3 OH237834 2.588 5.433 9.280 -0.2233 0.1101 -0.2976 + 5272TIP3 H137835 2.647 5.498 9.241 -2.2948 1.6995 -1.0155 + 5272TIP3 H237836 2.575 5.463 9.370 -0.7881 0.4377 -0.4806 + 5273TIP3 OH237837 6.802 3.359 7.686 0.2911 -0.8596 0.0697 + 5273TIP3 H137838 6.713 3.392 7.696 0.8012 0.4441 0.4078 + 5273TIP3 H237839 6.858 3.426 7.723 1.5551 -0.7956 -1.7776 + 5274TIP3 OH237840 2.045 1.024 9.051 -0.1075 -0.0917 -0.4953 + 5274TIP3 H137841 2.070 1.115 9.036 -1.1839 -0.1321 -3.0130 + 5274TIP3 H237842 1.961 1.029 9.097 0.9603 0.0955 1.5494 + 5275TIP3 OH237843 1.560 7.012 7.445 0.2249 0.0992 0.1712 + 5275TIP3 H137844 1.633 6.996 7.385 0.5912 1.2374 0.2871 + 5275TIP3 H237845 1.515 6.927 7.450 0.5978 -0.2137 -1.1415 + 5276TIP3 OH237846 5.547 4.801 3.083 0.5681 0.0154 -0.2487 + 5276TIP3 H137847 5.573 4.852 3.159 0.2545 -2.3308 1.5209 + 5276TIP3 H237848 5.561 4.710 3.108 0.7187 -0.8696 -3.1137 + 5277TIP3 OH237849 1.234 2.713 9.816 0.1670 0.2859 -0.1485 + 5277TIP3 H137850 1.267 2.765 9.743 -0.5871 -0.1689 -0.8397 + 5277TIP3 H237851 1.143 2.740 9.825 0.3539 0.6032 0.8734 + 5278TIP3 OH237852 7.479 6.703 1.410 -0.2033 -0.1619 -0.2209 + 5278TIP3 H137853 7.521 6.695 1.325 -0.9148 -2.4329 -0.4449 + 5278TIP3 H237854 7.544 6.745 1.466 1.2788 -0.9706 -1.2658 + 5279TIP3 OH237855 7.213 7.421 0.148 -0.2880 -0.3025 -0.2681 + 5279TIP3 H137856 7.253 7.481 0.085 -1.7079 -0.3536 -1.2631 + 5279TIP3 H237857 7.274 7.420 0.221 0.5023 1.2069 -0.8501 + 5280TIP3 OH237858 6.861 1.924 7.787 -0.1866 0.1794 0.0633 + 5280TIP3 H137859 6.767 1.906 7.782 -0.4433 1.4907 -0.3386 + 5280TIP3 H237860 6.902 1.855 7.735 -0.9066 -0.5035 0.3827 + 5281TIP3 OH237861 2.322 4.477 7.029 0.4354 -0.2875 -0.2675 + 5281TIP3 H137862 2.248 4.536 7.043 -0.6424 -1.6291 -0.1539 + 5281TIP3 H237863 2.379 4.524 6.969 0.1274 1.3040 0.6212 + 5282TIP3 OH237864 0.345 1.593 2.538 0.0780 -0.2081 0.2153 + 5282TIP3 H137865 0.381 1.617 2.623 -0.9004 1.3343 0.2279 + 5282TIP3 H237866 0.313 1.675 2.500 -3.0884 -1.3404 0.0806 + 5283TIP3 OH237867 2.041 2.003 2.520 0.0610 0.6863 0.5613 + 5283TIP3 H137868 1.996 2.031 2.599 -0.4740 -0.6118 0.7476 + 5283TIP3 H237869 1.975 2.010 2.451 0.4050 1.4236 0.2994 + 5284TIP3 OH237870 3.092 5.273 1.776 -0.2398 0.3686 -0.3870 + 5284TIP3 H137871 3.023 5.314 1.725 -1.2272 -1.9784 -1.0969 + 5284TIP3 H237872 3.046 5.215 1.837 1.0293 -2.0812 -1.6058 + 5285TIP3 OH237873 5.190 6.520 0.202 -0.3342 0.1782 -0.1650 + 5285TIP3 H137874 5.105 6.490 0.169 0.0278 -0.3990 -0.5745 + 5285TIP3 H237875 5.238 6.548 0.124 -0.1243 0.4554 0.0606 + 5286TIP3 OH237876 4.945 7.173 1.679 -0.0647 0.2017 0.2117 + 5286TIP3 H137877 4.974 7.264 1.683 0.9857 -0.1648 1.7457 + 5286TIP3 H237878 4.925 7.151 1.770 -0.7332 -0.9838 -0.2067 + 5287TIP3 OH237879 3.348 4.506 7.989 -0.3915 -0.2156 0.4231 + 5287TIP3 H137880 3.326 4.456 8.068 -2.3281 2.8639 2.0087 + 5287TIP3 H237881 3.275 4.488 7.929 -0.4360 -0.2750 0.4938 + 5288TIP3 OH237882 2.391 4.015 7.141 0.8146 0.2121 0.2957 + 5288TIP3 H137883 2.456 4.071 7.183 2.4110 -0.9069 -0.5703 + 5288TIP3 H237884 2.385 4.049 7.051 0.2199 0.2910 0.3644 + 5289TIP3 OH237885 0.055 7.480 7.167 0.0998 0.4953 -0.1334 + 5289TIP3 H137886 0.092 7.502 7.252 -2.0628 1.3320 0.6594 + 5289TIP3 H237887 -0.037 7.507 7.173 -0.6967 -1.5258 -1.9234 + 5290TIP3 OH237888 5.544 3.321 7.329 -0.6324 -0.3837 0.2804 + 5290TIP3 H137889 5.520 3.392 7.269 -0.2184 -1.0697 -0.7136 + 5290TIP3 H237890 5.461 3.280 7.353 -0.6662 -1.5863 -1.6973 + 5291TIP3 OH237891 3.565 2.116 7.888 0.2274 0.0431 -0.1802 + 5291TIP3 H137892 3.493 2.148 7.942 1.3066 0.4727 1.0500 + 5291TIP3 H237893 3.554 2.021 7.887 0.4052 -0.0025 1.1438 + 5292TIP3 OH237894 0.477 5.331 7.573 -0.7272 0.4523 -0.0134 + 5292TIP3 H137895 0.404 5.376 7.530 -0.1013 2.5280 0.9543 + 5292TIP3 H237896 0.552 5.389 7.559 1.4863 -2.7353 -3.1200 + 5293TIP3 OH237897 3.385 1.354 7.256 -0.1468 0.1542 0.2713 + 5293TIP3 H137898 3.375 1.407 7.335 1.0522 1.1947 -0.2308 + 5293TIP3 H237899 3.361 1.414 7.185 1.7695 0.2395 -0.3525 + 5294TIP3 OH237900 1.419 3.211 1.113 0.2974 -0.3693 0.6656 + 5294TIP3 H137901 1.333 3.235 1.078 -0.3124 -1.5074 1.2946 + 5294TIP3 H237902 1.435 3.274 1.183 1.5352 1.9406 -1.5446 + 5295TIP3 OH237903 1.635 6.608 1.792 -0.0386 0.4268 -0.2230 + 5295TIP3 H137904 1.626 6.692 1.747 1.1071 1.1179 0.7477 + 5295TIP3 H237905 1.727 6.583 1.779 -0.2146 -0.3775 0.0028 + 5296TIP3 OH237906 6.605 6.768 1.983 -0.0573 0.6385 -0.4254 + 5296TIP3 H137907 6.526 6.744 2.033 0.0621 -0.6033 -0.8037 + 5296TIP3 H237908 6.621 6.860 2.007 -1.6404 0.9411 -0.3769 + 5297TIP3 OH237909 1.033 1.010 7.594 -0.0885 0.1109 0.4195 + 5297TIP3 H137910 1.064 1.004 7.504 -0.2620 -0.5784 0.3983 + 5297TIP3 H237911 1.066 1.094 7.626 -1.4578 1.1735 -0.8382 + 5298TIP3 OH237912 5.362 5.485 0.368 0.1216 0.1001 0.0143 + 5298TIP3 H137913 5.432 5.525 0.316 1.0821 -0.4453 0.8628 + 5298TIP3 H237914 5.288 5.546 0.359 0.5496 0.4565 -1.2547 + 5299TIP3 OH237915 4.698 0.256 1.717 -0.4317 -0.2673 0.4725 + 5299TIP3 H137916 4.608 0.245 1.686 -0.6461 -0.3304 1.1043 + 5299TIP3 H237917 4.706 0.196 1.791 1.7063 -4.2136 -2.5574 + 5300TIP3 OH237918 0.486 5.745 2.212 -0.3303 0.3909 0.5694 + 5300TIP3 H137919 0.566 5.711 2.171 -0.9180 -1.4182 0.8366 + 5300TIP3 H237920 0.472 5.688 2.288 -2.8076 -0.5033 -0.4501 + 5301TIP3 OH237921 3.109 2.228 0.271 0.5964 -0.0430 -1.1134 + 5301TIP3 H137922 3.185 2.263 0.224 0.2676 0.9099 -0.9605 + 5301TIP3 H237923 3.069 2.167 0.211 1.2029 -0.1776 -1.3880 + 5302TIP3 OH237924 5.748 2.353 1.129 0.0438 -0.0170 0.1675 + 5302TIP3 H137925 5.822 2.384 1.181 -0.0948 1.7424 -0.6168 + 5302TIP3 H237926 5.684 2.323 1.194 0.4420 0.7973 0.9643 + 5303TIP3 OH237927 2.865 4.438 9.912 -0.0291 0.0930 -0.4248 + 5303TIP3 H137928 2.813 4.516 9.892 -1.1969 -0.2347 1.1184 + 5303TIP3 H237929 2.809 4.364 9.888 0.0287 -0.2609 0.4891 + 5304TIP3 OH237930 6.664 2.349 3.409 -0.5717 -0.1481 -0.0389 + 5304TIP3 H137931 6.743 2.368 3.358 -1.7564 0.3352 -1.7781 + 5304TIP3 H237932 6.667 2.255 3.423 -0.0026 -0.2323 -0.6666 + 5305TIP3 OH237933 0.426 3.508 9.309 -0.1054 0.2978 0.8595 + 5305TIP3 H137934 0.439 3.601 9.329 0.8652 0.1535 0.9678 + 5305TIP3 H237935 0.422 3.466 9.395 0.1175 0.1648 0.8060 + 5306TIP3 OH237936 3.461 5.941 7.242 0.3345 -0.7190 0.1584 + 5306TIP3 H137937 3.505 5.911 7.162 0.5378 1.3878 -0.5746 + 5306TIP3 H237938 3.421 6.024 7.218 2.7612 1.4854 2.9006 + 5307TIP3 OH237939 3.193 4.537 6.609 0.5445 -0.8616 0.2994 + 5307TIP3 H137940 3.137 4.606 6.644 1.5744 0.4409 -0.5290 + 5307TIP3 H237941 3.143 4.500 6.536 1.2288 1.2447 -1.3581 + 5308TIP3 OH237942 3.918 5.639 1.185 0.2121 -0.1485 -0.0812 + 5308TIP3 H137943 3.866 5.692 1.245 0.5627 -0.5416 0.5816 + 5308TIP3 H237944 3.977 5.702 1.143 0.2518 0.0737 0.2980 + 5309TIP3 OH237945 2.536 1.213 0.292 -0.2792 0.5041 0.0387 + 5309TIP3 H137946 2.557 1.120 0.298 -1.1644 0.2614 -0.4663 + 5309TIP3 H237947 2.496 1.223 0.206 -2.2628 0.9107 0.9479 + 5310TIP3 OH237948 4.919 2.193 7.979 0.1614 0.3435 -0.6376 + 5310TIP3 H137949 4.960 2.148 8.052 1.0338 -1.2114 -2.0145 + 5310TIP3 H237950 4.992 2.234 7.932 -0.3757 1.2402 -0.7111 + 5311TIP3 OH237951 1.268 5.050 7.965 -0.1862 0.0596 -0.4074 + 5311TIP3 H137952 1.314 5.036 7.882 0.1095 -0.7790 -0.1092 + 5311TIP3 H237953 1.336 5.072 8.028 -0.6094 3.1894 -0.8492 + 5312TIP3 OH237954 4.235 4.933 2.625 0.2640 -0.1410 0.4820 + 5312TIP3 H137955 4.288 4.854 2.637 0.0913 -0.5661 -1.2340 + 5312TIP3 H237956 4.251 4.985 2.703 2.0155 -0.9596 0.7145 + 5313TIP3 OH237957 4.855 5.600 6.697 0.0699 0.0908 -0.0359 + 5313TIP3 H137958 4.898 5.676 6.736 0.1798 -0.1647 0.3463 + 5313TIP3 H237959 4.926 5.553 6.652 -0.1370 0.6310 -0.9511 + 5314TIP3 OH237960 3.004 4.695 7.609 0.1725 -0.4508 0.1715 + 5314TIP3 H137961 2.986 4.770 7.552 1.4161 0.0757 0.4276 + 5314TIP3 H237962 2.968 4.620 7.563 -1.4071 0.3378 0.0623 + 5315TIP3 OH237963 6.923 4.174 7.546 -0.3666 0.0292 -0.2876 + 5315TIP3 H137964 6.966 4.130 7.620 -0.7084 0.4571 0.1725 + 5315TIP3 H237965 6.993 4.191 7.484 0.0810 0.4262 0.3147 + 5316TIP3 OH237966 0.704 0.698 9.444 -0.4588 0.2475 0.2620 + 5316TIP3 H137967 0.753 0.701 9.362 -1.6642 2.3201 -0.4739 + 5316TIP3 H237968 0.767 0.670 9.510 1.6756 2.5189 -0.6683 + 5317TIP3 OH237969 0.763 1.902 0.963 0.7164 0.2429 0.4721 + 5317TIP3 H137970 0.691 1.846 0.932 0.9067 0.9250 -1.3539 + 5317TIP3 H237971 0.719 1.970 1.013 0.1986 -0.0099 0.3783 + 5318TIP3 OH237972 3.172 5.614 3.087 0.5158 -0.2777 -0.0394 + 5318TIP3 H137973 3.132 5.535 3.051 -2.0451 1.5869 -1.6606 + 5318TIP3 H237974 3.233 5.582 3.153 1.1339 -3.6645 -2.0280 + 5319TIP3 OH237975 4.644 0.625 3.231 -0.2972 -0.5691 -0.3001 + 5319TIP3 H137976 4.574 0.613 3.166 0.1007 -1.1259 -0.6291 + 5319TIP3 H237977 4.708 0.557 3.211 -0.7110 -1.5313 1.4085 + 5320TIP3 OH237978 5.518 1.549 9.061 -0.4212 0.5107 -0.3867 + 5320TIP3 H137979 5.537 1.475 9.004 1.3871 -0.3070 1.1386 + 5320TIP3 H237980 5.604 1.585 9.084 -1.1500 1.7297 0.6197 + 5321TIP3 OH237981 6.676 1.745 7.151 0.7914 0.3032 -0.4242 + 5321TIP3 H137982 6.633 1.702 7.077 1.2218 -2.3802 0.7515 + 5321TIP3 H237983 6.756 1.782 7.115 1.3180 -1.5147 -1.2149 + 5322TIP3 OH237984 7.481 3.444 8.858 -0.0214 0.2511 -0.3184 + 5322TIP3 H137985 7.486 3.435 8.763 1.3151 2.1327 -0.4635 + 5322TIP3 H237986 7.390 3.422 8.879 -0.3852 -0.0368 -2.0211 + 5323TIP3 OH237987 1.376 3.532 2.194 0.5417 0.2975 0.4022 + 5323TIP3 H137988 1.372 3.545 2.288 -0.3161 0.2113 0.3783 + 5323TIP3 H237989 1.344 3.614 2.156 -0.2883 -0.1160 0.2011 + 5324TIP3 OH237990 7.487 7.570 9.010 -0.1764 0.1017 -0.0956 + 5324TIP3 H137991 7.535 7.523 8.942 -1.5248 -0.7930 -0.4610 + 5324TIP3 H237992 7.553 7.590 9.076 0.8798 -0.2567 -1.0070 + 5325TIP3 OH237993 0.681 4.894 2.680 -0.6570 0.5537 0.2058 + 5325TIP3 H137994 0.599 4.857 2.713 -0.6040 -1.1337 -1.4132 + 5325TIP3 H237995 0.700 4.844 2.600 2.9094 -0.4065 1.4609 + 5326TIP3 OH237996 2.031 3.682 9.693 0.2252 -0.3046 0.0519 + 5326TIP3 H137997 2.004 3.604 9.742 2.7940 -0.4079 1.4916 + 5326TIP3 H237998 2.107 3.654 9.643 -0.9072 0.4489 -2.1993 + 5327TIP3 OH237999 1.897 2.705 6.928 -0.6994 0.0295 -0.0809 + 5327TIP3 H138000 1.971 2.651 6.900 -2.0992 -2.2739 0.3985 + 5327TIP3 H238001 1.872 2.754 6.850 1.1068 0.6509 -0.3224 + 5328TIP3 OH238002 2.437 7.149 2.455 0.1978 -0.4441 -0.4623 + 5328TIP3 H138003 2.390 7.155 2.538 -0.4270 -2.3537 -0.6284 + 5328TIP3 H238004 2.370 7.162 2.389 0.8989 2.3152 -0.7291 + 5329TIP3 OH238005 2.993 5.774 8.513 -0.5386 -0.0102 -1.0913 + 5329TIP3 H138006 2.945 5.692 8.507 0.3156 -0.5103 -1.2138 + 5329TIP3 H238007 3.012 5.798 8.422 2.5252 -1.6904 -1.0115 + 5330TIP3 OH238008 6.483 4.324 7.780 -0.4099 0.0896 -0.3258 + 5330TIP3 H138009 6.390 4.312 7.798 -0.2455 -0.4553 0.1689 + 5330TIP3 H238010 6.515 4.380 7.850 -0.1272 -0.6749 0.1782 + 5331TIP3 OH238011 2.789 1.137 1.712 0.3429 -0.0324 -0.0573 + 5331TIP3 H138012 2.825 1.075 1.776 -0.1096 0.4927 0.7267 + 5331TIP3 H238013 2.696 1.142 1.733 0.3620 0.8567 -0.1490 + 5332TIP3 OH238014 5.008 1.447 7.644 0.1302 0.6431 0.0815 + 5332TIP3 H138015 4.923 1.467 7.605 0.3552 -1.8977 -1.9540 + 5332TIP3 H238016 4.990 1.376 7.705 0.8667 -0.7693 -1.2652 + 5333TIP3 OH238017 5.470 3.263 8.148 0.2777 0.1981 -0.0702 + 5333TIP3 H138018 5.388 3.224 8.118 -0.3927 1.2951 0.3121 + 5333TIP3 H238019 5.467 3.353 8.116 0.5902 0.7227 1.3353 + 5334TIP3 OH238020 5.060 1.189 2.381 -0.6191 -0.9642 0.0925 + 5334TIP3 H138021 5.138 1.230 2.418 -1.3068 0.7930 -0.2757 + 5334TIP3 H238022 5.061 1.100 2.415 1.7253 -1.1175 -0.1940 + 5335TIP3 OH238023 2.668 4.659 8.060 0.0585 0.0771 -0.2843 + 5335TIP3 H138024 2.662 4.746 8.022 2.5536 0.4079 -0.0992 + 5335TIP3 H238025 2.655 4.599 7.987 -0.2819 0.6382 -0.6849 + 5336TIP3 OH238026 0.860 0.704 8.120 0.0573 -0.5326 0.1428 + 5336TIP3 H138027 0.866 0.724 8.214 0.9646 -0.1975 0.0238 + 5336TIP3 H238028 0.861 0.608 8.115 0.1811 -0.5482 0.4641 + 5337TIP3 OH238029 3.014 5.349 7.600 -0.0669 -0.1572 0.0291 + 5337TIP3 H138030 2.970 5.396 7.671 2.1649 0.2487 1.2298 + 5337TIP3 H238031 3.100 5.391 7.593 1.1247 -2.5258 -0.4403 + 5338TIP3 OH238032 0.946 4.126 0.662 0.5727 -0.0021 -0.2624 + 5338TIP3 H138033 0.996 4.186 0.718 0.1721 0.5654 -0.5144 + 5338TIP3 H238034 0.857 4.130 0.696 0.0775 1.1894 -1.6171 + 5339TIP3 OH238035 3.724 7.056 7.657 -0.2272 -0.0767 0.0148 + 5339TIP3 H138036 3.739 7.149 7.640 -0.4804 -0.0302 0.0369 + 5339TIP3 H238037 3.749 7.012 7.576 -0.9697 0.0984 -0.3184 + 5340TIP3 OH238038 5.035 7.262 8.977 0.4753 -0.3457 -0.4545 + 5340TIP3 H138039 5.101 7.191 8.976 -0.4003 -1.2291 0.9035 + 5340TIP3 H238040 4.989 7.250 9.060 -0.4620 1.1433 -0.7307 + 5341TIP3 OH238041 2.399 2.402 9.155 -0.3699 0.0529 -0.0604 + 5341TIP3 H138042 2.489 2.420 9.182 -0.2232 -0.6108 -0.0840 + 5341TIP3 H238043 2.372 2.481 9.107 -0.4742 1.0408 1.5579 + 5342TIP3 OH238044 1.261 7.315 8.219 0.4375 -0.3676 0.1548 + 5342TIP3 H138045 1.253 7.223 8.243 1.1190 -0.6059 -0.4909 + 5342TIP3 H238046 1.355 7.327 8.201 0.9565 1.2035 3.2018 + 5343TIP3 OH238047 1.132 7.464 2.385 0.0469 -0.0666 -0.1225 + 5343TIP3 H138048 1.067 7.533 2.396 0.8096 0.7098 -0.3878 + 5343TIP3 H238049 1.135 7.447 2.291 1.3167 1.0115 -0.3120 + 5344TIP3 OH238050 4.178 1.806 1.069 0.1466 -0.4193 -0.2136 + 5344TIP3 H138051 4.164 1.712 1.059 -1.6346 -0.4865 2.0900 + 5344TIP3 H238052 4.188 1.819 1.164 -0.6117 1.8000 -0.3780 + 5345TIP3 OH238053 3.830 3.123 1.816 0.1529 0.1504 0.0996 + 5345TIP3 H138054 3.845 3.047 1.759 1.3558 0.8884 -0.5999 + 5345TIP3 H238055 3.790 3.188 1.758 1.6749 1.0213 -0.0190 + 5346TIP3 OH238056 3.913 3.172 7.388 0.4210 0.3454 0.2626 + 5346TIP3 H138057 3.920 3.079 7.409 -2.3093 0.5890 2.8713 + 5346TIP3 H238058 3.943 3.217 7.467 -2.2520 1.5027 0.7367 + 5347TIP3 OH238059 1.760 7.171 0.030 0.0866 0.0664 0.6501 + 5347TIP3 H138060 1.798 7.086 0.006 0.1571 -0.4037 2.2749 + 5347TIP3 H238061 1.673 7.170 -0.009 1.6360 1.2329 -3.3083 + 5348TIP3 OH238062 4.134 3.791 2.488 0.1394 0.0616 0.1770 + 5348TIP3 H138063 4.194 3.743 2.545 -0.2258 -0.6061 0.0016 + 5348TIP3 H238064 4.093 3.856 2.545 -0.8391 -1.1387 0.8762 + 5349TIP3 OH238065 0.745 2.431 1.359 0.1981 0.0649 -0.1008 + 5349TIP3 H138066 0.794 2.456 1.281 0.7874 -0.9982 -0.1053 + 5349TIP3 H238067 0.783 2.484 1.429 -1.5831 2.3922 -0.7943 + 5350TIP3 OH238068 1.145 4.794 8.338 0.0721 0.4238 0.0959 + 5350TIP3 H138069 1.072 4.746 8.377 0.4721 -1.6776 -1.5541 + 5350TIP3 H238070 1.110 4.828 8.255 0.8590 -0.3636 -0.5777 + 5351TIP3 OH238071 4.008 3.392 1.089 -0.4100 0.2319 0.4285 + 5351TIP3 H138072 4.070 3.430 1.151 1.1329 -0.9238 -0.3497 + 5351TIP3 H238073 4.037 3.424 1.004 -0.3290 -1.0012 -0.0277 + 5352TIP3 OH238074 3.219 5.539 8.518 0.1696 -0.5080 -0.7535 + 5352TIP3 H138075 3.155 5.471 8.540 -0.6490 -0.1583 -1.9660 + 5352TIP3 H238076 3.214 5.601 8.591 -1.9057 0.2203 -1.4219 + 5353TIP3 OH238077 2.040 3.646 1.468 0.5877 0.1425 -0.3936 + 5353TIP3 H138078 2.080 3.588 1.533 -1.1828 0.1166 0.7332 + 5353TIP3 H238079 2.066 3.734 1.495 1.0776 0.0468 -0.5421 + 5354TIP3 OH238080 3.581 1.244 1.302 -0.0152 0.1094 0.7532 + 5354TIP3 H138081 3.488 1.225 1.311 0.2614 -1.1326 1.1088 + 5354TIP3 H238082 3.592 1.267 1.209 -0.6216 0.0307 0.6587 + 5355TIP3 OH238083 0.449 2.399 0.779 -0.3046 -0.1944 0.1617 + 5355TIP3 H138084 0.516 2.457 0.815 -0.5991 -0.3916 1.0389 + 5355TIP3 H238085 0.490 2.313 0.779 0.3853 0.0789 -1.7844 + 5356TIP3 OH238086 3.430 4.127 7.230 -0.1526 -0.6899 0.1060 + 5356TIP3 H138087 3.443 4.098 7.320 0.0596 -1.5611 -0.1959 + 5356TIP3 H238088 3.435 4.223 7.235 1.9490 -0.7848 0.6991 + 5357TIP3 OH238089 6.398 5.245 8.070 0.2077 0.3726 0.4817 + 5357TIP3 H138090 6.318 5.200 8.098 0.4590 -2.0125 -2.1385 + 5357TIP3 H238091 6.372 5.291 7.990 0.8199 2.0623 1.2198 + 5358TIP3 OH238092 6.191 1.122 1.071 -0.2472 0.2072 0.2586 + 5358TIP3 H138093 6.191 1.038 1.027 2.0585 0.2852 0.0001 + 5358TIP3 H238094 6.184 1.101 1.164 -1.2385 -0.1485 0.1184 + 5359TIP3 OH238095 2.591 1.420 9.062 -0.3861 -0.3146 0.3961 + 5359TIP3 H138096 2.587 1.509 9.097 0.2747 -0.6589 1.4074 + 5359TIP3 H238097 2.579 1.364 9.139 2.4349 -1.1112 0.3776 + 5360TIP3 OH238098 4.786 0.978 9.644 0.2003 -0.5856 0.4571 + 5360TIP3 H138099 4.731 0.964 9.567 0.2029 -1.3479 0.5799 + 5360TIP3 H238100 4.728 1.022 9.707 0.6413 1.4900 -0.5126 + 5361TIP3 OH238101 6.769 0.151 3.130 -0.0698 0.1105 0.2264 + 5361TIP3 H138102 6.706 0.122 3.065 -0.1566 0.7162 0.0289 + 5361TIP3 H238103 6.721 0.153 3.213 -0.5305 1.2740 -0.0476 + 5362TIP3 OH238104 5.107 4.528 0.911 0.4922 -0.2337 0.3497 + 5362TIP3 H138105 5.108 4.540 0.816 -0.7349 -0.9282 0.2166 + 5362TIP3 H238106 5.020 4.492 0.929 0.2378 1.0341 1.8908 + 5363TIP3 OH238107 3.499 5.253 7.865 -0.3454 0.1656 0.3693 + 5363TIP3 H138108 3.565 5.212 7.807 -0.2491 0.8198 0.0107 + 5363TIP3 H238109 3.487 5.189 7.935 0.9478 0.1843 0.6443 + 5364TIP3 OH238110 4.231 5.505 8.240 -0.3996 -0.4504 -0.4727 + 5364TIP3 H138111 4.236 5.555 8.159 0.8559 0.3755 0.0880 + 5364TIP3 H238112 4.208 5.570 8.307 -1.0444 -1.0494 -0.0982 + 5365TIP3 OH238113 4.954 5.617 2.991 0.1103 0.4685 0.4551 + 5365TIP3 H138114 4.979 5.674 3.065 -0.8133 0.9212 0.4255 + 5365TIP3 H238115 5.037 5.601 2.945 0.4554 1.4281 0.7171 + 5366TIP3 OH238116 3.900 1.513 9.548 0.6972 0.1448 -0.1060 + 5366TIP3 H138117 3.899 1.566 9.628 -0.7383 0.3451 -0.2325 + 5366TIP3 H238118 3.811 1.521 9.513 0.0675 -3.1979 0.4203 + 5367TIP3 OH238119 4.709 4.593 7.328 -0.5327 0.4110 -0.1258 + 5367TIP3 H138120 4.626 4.625 7.361 0.3331 1.5104 1.0968 + 5367TIP3 H238121 4.690 4.562 7.239 -2.1443 0.9812 -0.0065 + 5368TIP3 OH238122 6.768 3.907 9.912 0.3313 -0.0964 0.3875 + 5368TIP3 H138123 6.764 3.998 9.941 -0.4776 -0.3052 0.9439 + 5368TIP3 H238124 6.862 3.887 9.910 0.5049 0.6898 0.4428 + 5369TIP3 OH238125 5.537 1.231 8.368 0.3669 0.7236 0.4326 + 5369TIP3 H138126 5.587 1.185 8.435 0.2853 -1.0957 -0.6896 + 5369TIP3 H238127 5.488 1.297 8.416 1.0219 0.1080 2.0320 + 5370TIP3 OH238128 0.895 1.114 2.270 0.3137 0.6526 0.1190 + 5370TIP3 H138129 0.811 1.102 2.227 0.7490 1.4006 -0.9864 + 5370TIP3 H238130 0.877 1.170 2.345 -0.2442 0.4357 0.1461 + 5371TIP3 OH238131 0.016 4.843 0.122 -0.5046 0.3403 0.0712 + 5371TIP3 H138132 0.015 4.916 0.184 0.7849 0.2906 0.1769 + 5371TIP3 H238133 0.024 4.765 0.176 -1.4213 0.1344 -0.0680 + 5372TIP3 OH238134 6.065 5.960 7.900 0.3921 -0.1646 -0.5956 + 5372TIP3 H138135 6.097 6.048 7.878 -0.1599 0.0962 -0.3788 + 5372TIP3 H238136 6.125 5.930 7.969 0.9122 -0.1810 -1.0533 + 5373TIP3 OH238137 6.165 1.157 7.570 -0.2282 0.3632 -0.5337 + 5373TIP3 H138138 6.096 1.205 7.524 0.1786 0.6119 -0.8853 + 5373TIP3 H238139 6.232 1.222 7.589 -0.7833 0.4708 1.2597 + 5374TIP3 OH238140 1.528 5.811 0.849 -0.7107 0.5437 -1.2367 + 5374TIP3 H138141 1.551 5.904 0.850 2.6032 -0.0855 2.1976 + 5374TIP3 H238142 1.433 5.810 0.859 -0.6370 3.6785 1.3744 + 5375TIP3 OH238143 0.758 3.279 2.042 -0.0217 -0.0296 0.2586 + 5375TIP3 H138144 0.833 3.248 2.093 0.9630 0.7312 -0.6689 + 5375TIP3 H238145 0.774 3.246 1.954 -1.0586 -0.2884 0.1535 + 5376TIP3 OH238146 3.198 5.238 2.364 0.0760 -0.0992 -0.4049 + 5376TIP3 H138147 3.226 5.190 2.442 -0.7197 -0.1387 -0.1307 + 5376TIP3 H238148 3.268 5.301 2.348 1.5910 -1.8981 -1.2892 + 5377TIP3 OH238149 5.887 5.298 0.003 -0.0291 0.0683 0.0680 + 5377TIP3 H138150 5.941 5.220 -0.008 0.3245 0.4558 -1.0969 + 5377TIP3 H238151 5.798 5.268 -0.011 -0.1033 -0.4843 1.5380 + 5378TIP3 OH238152 4.553 1.129 9.789 0.4435 0.1070 -0.0968 + 5378TIP3 H138153 4.637 1.136 9.833 1.4112 0.3247 -1.8721 + 5378TIP3 H238154 4.518 1.218 9.788 -0.8990 -0.2946 2.5278 + 5379TIP3 OH238155 4.828 3.471 1.707 0.3048 -0.3063 -0.1938 + 5379TIP3 H138156 4.789 3.408 1.647 0.9598 -0.0356 -0.9308 + 5379TIP3 H238157 4.756 3.529 1.731 0.1526 -0.0292 -1.2463 + 5380TIP3 OH238158 3.274 3.365 8.764 -0.2575 0.2935 0.2991 + 5380TIP3 H138159 3.206 3.354 8.698 0.4613 1.0600 -0.5953 + 5380TIP3 H238160 3.325 3.284 8.759 -0.6387 0.0360 0.4564 + 5381TIP3 OH238161 0.831 5.402 2.652 1.0041 -0.4640 -0.4299 + 5381TIP3 H138162 0.823 5.323 2.706 0.9548 -0.7952 -0.9206 + 5381TIP3 H238163 0.772 5.465 2.693 -0.0555 -1.1444 -0.8729 + 5382TIP3 OH238164 2.593 2.829 8.066 -0.0870 0.6666 -0.0392 + 5382TIP3 H138165 2.621 2.907 8.018 0.0948 -0.3925 -1.7261 + 5382TIP3 H238166 2.521 2.794 8.015 -1.1293 0.4900 1.4801 + 5383TIP3 OH238167 1.972 2.551 1.840 -0.0963 -0.1008 -0.4917 + 5383TIP3 H138168 1.893 2.498 1.853 -0.1449 0.0363 -0.2326 + 5383TIP3 H238169 2.036 2.489 1.805 0.7571 -1.0167 2.4578 + 5384TIP3 OH238170 6.430 2.923 8.727 1.0679 -0.1933 -0.0462 + 5384TIP3 H138171 6.452 2.870 8.804 0.8668 0.3899 0.4147 + 5384TIP3 H238172 6.438 3.013 8.757 -0.9320 0.0596 -0.1426 + 5385TIP3 OH238173 2.433 3.699 1.361 -0.1842 0.1601 0.3703 + 5385TIP3 H138174 2.399 3.657 1.440 -1.6540 1.5080 0.5134 + 5385TIP3 H238175 2.460 3.626 1.304 -0.1332 -0.8559 1.6539 + 5386TIP3 OH238176 4.494 1.849 2.011 -0.6486 -0.6063 0.4918 + 5386TIP3 H138177 4.457 1.857 2.099 1.7306 2.4824 1.3937 + 5386TIP3 H238178 4.569 1.791 2.021 -0.2814 -0.1253 0.5524 + 5387TIP3 OH238179 7.432 3.192 9.558 0.4593 0.1252 0.4306 + 5387TIP3 H138180 7.440 3.111 9.507 -2.1787 0.3753 -0.5045 + 5387TIP3 H238181 7.356 3.237 9.521 0.7101 2.1519 2.1694 + 5388TIP3 OH238182 1.882 2.545 9.595 0.2007 0.3015 0.0580 + 5388TIP3 H138183 1.884 2.454 9.565 -0.5658 0.7373 -1.3792 + 5388TIP3 H238184 1.973 2.574 9.588 0.5564 -0.4978 1.0663 + 5389TIP3 OH238185 3.176 0.924 9.177 -0.0519 0.0198 0.3220 + 5389TIP3 H138186 3.085 0.894 9.187 0.0559 -0.4525 -0.0796 + 5389TIP3 H238187 3.227 0.843 9.171 0.2088 0.2740 -1.1466 + 5390TIP3 OH238188 1.973 1.187 7.805 -0.0374 -0.1969 0.0284 + 5390TIP3 H138189 1.878 1.204 7.805 0.1516 1.0707 1.5686 + 5390TIP3 H238190 2.012 1.274 7.797 1.0057 -0.6828 -0.2255 + 5391TIP3 OH238191 1.521 3.513 9.810 0.5536 1.1560 0.2302 + 5391TIP3 H138192 1.431 3.489 9.833 1.0544 -1.2882 -0.0801 + 5391TIP3 H238193 1.561 3.536 9.893 0.3824 -0.5523 0.8273 + 5392TIP3 OH238194 2.353 1.815 6.974 -0.2880 0.2237 0.0713 + 5392TIP3 H138195 2.279 1.788 6.920 -0.6744 1.3868 -0.0120 + 5392TIP3 H238196 2.344 1.910 6.980 0.5595 0.2548 1.0014 + 5393TIP3 OH238197 3.535 6.980 0.625 0.5746 -0.2331 0.0806 + 5393TIP3 H138198 3.484 7.053 0.661 -1.0113 -0.0767 -2.2573 + 5393TIP3 H238199 3.597 7.021 0.565 0.9160 -0.6841 0.1203 + 5394TIP3 OH238200 4.909 5.486 2.416 -0.1745 -0.3316 -0.5675 + 5394TIP3 H138201 4.974 5.533 2.364 1.3360 -0.3712 1.1966 + 5394TIP3 H238202 4.830 5.540 2.408 0.4192 0.4165 -1.7194 + 5395TIP3 OH238203 2.589 6.957 1.263 0.2053 -0.4578 -0.3247 + 5395TIP3 H138204 2.515 6.948 1.204 -0.1357 0.5669 -0.0805 + 5395TIP3 H238205 2.660 6.992 1.209 0.6591 -1.8080 -0.6475 + 5396TIP3 OH238206 2.181 3.025 9.364 -0.3612 0.0983 0.1462 + 5396TIP3 H138207 2.100 3.020 9.313 -0.5363 -0.5379 0.4782 + 5396TIP3 H238208 2.156 2.993 9.451 -0.4972 2.8133 1.1801 + 5397TIP3 OH238209 1.975 1.215 8.294 0.6404 0.4309 0.4551 + 5397TIP3 H138210 1.959 1.125 8.265 0.6110 0.1482 1.3051 + 5397TIP3 H238211 2.017 1.257 8.220 -0.6000 0.1060 -0.4734 + 5398TIP3 OH238212 5.625 0.310 2.633 -0.3625 0.4916 -0.1079 + 5398TIP3 H138213 5.711 0.270 2.648 -0.5876 0.0947 0.1351 + 5398TIP3 H238214 5.637 0.402 2.656 -0.1333 0.3345 0.4167 + 5399TIP3 OH238215 1.144 7.319 7.558 0.9425 -0.0411 0.1394 + 5399TIP3 H138216 1.167 7.378 7.629 -1.6357 1.4381 -0.1543 + 5399TIP3 H238217 1.073 7.265 7.593 1.4296 -1.1318 -0.4887 + 5400TIP3 OH238218 2.495 5.315 1.802 -0.2408 0.3986 -0.4097 + 5400TIP3 H138219 2.580 5.273 1.792 0.8681 2.2326 0.7855 + 5400TIP3 H238220 2.440 5.247 1.841 1.2103 -0.2542 0.5835 + 5401TIP3 OH238221 1.507 3.251 1.697 0.6585 0.0183 0.3479 + 5401TIP3 H138222 1.506 3.207 1.781 0.2628 -1.4833 -0.4131 + 5401TIP3 H238223 1.580 3.212 1.649 -0.0525 -0.2609 -0.5480 + 5402TIP3 OH238224 1.979 5.077 0.141 0.2297 -0.7203 -0.4098 + 5402TIP3 H138225 1.934 5.143 0.089 0.5043 0.0359 0.2835 + 5402TIP3 H238226 2.052 5.124 0.181 -0.3299 -1.1017 1.1539 + 5403TIP3 OH238227 6.179 5.173 6.789 0.0695 0.0672 -0.3810 + 5403TIP3 H138228 6.134 5.248 6.748 0.9216 0.6217 -0.3330 + 5403TIP3 H238229 6.157 5.099 6.733 -1.2672 0.2298 -0.1047 + 5404TIP3 OH238230 4.535 3.519 0.285 -0.4165 0.3292 -0.1552 + 5404TIP3 H138231 4.469 3.473 0.232 -1.5637 2.6214 -0.8177 + 5404TIP3 H238232 4.544 3.604 0.244 0.4723 1.3149 1.9469 + 5405TIP3 OH238233 2.548 3.741 1.821 -0.4386 0.1922 0.5322 + 5405TIP3 H138234 2.625 3.798 1.828 0.1195 -0.1161 -2.1694 + 5405TIP3 H238235 2.554 3.684 1.898 1.9592 0.2766 0.4911 + 5406TIP3 OH238236 5.484 4.182 7.586 -0.1193 -0.3415 -0.0066 + 5406TIP3 H138237 5.554 4.126 7.620 -0.7934 -0.3957 1.4016 + 5406TIP3 H238238 5.405 4.131 7.598 -0.3971 -0.4099 -1.8928 + 5407TIP3 OH238239 3.537 3.589 0.121 0.3148 -0.4085 0.2303 + 5407TIP3 H138240 3.502 3.675 0.142 -0.6735 -0.7037 -0.1399 + 5407TIP3 H238241 3.589 3.565 0.198 0.2722 0.3466 0.4999 + 5408TIP3 OH238242 1.629 7.527 7.157 -0.1699 0.5277 0.0418 + 5408TIP3 H138243 1.576 7.451 7.179 0.4181 0.4382 1.2845 + 5408TIP3 H238244 1.699 7.492 7.101 -0.1179 0.2079 0.2982 + 5409TIP3 OH238245 5.997 0.095 0.489 0.1395 -0.0448 -0.2611 + 5409TIP3 H138246 6.042 0.013 0.508 0.6663 0.0449 -1.0277 + 5409TIP3 H238247 6.047 0.132 0.416 0.3143 1.2734 0.4971 + 5410TIP3 OH238248 0.521 1.708 2.274 0.2526 -0.1162 0.8518 + 5410TIP3 H138249 0.593 1.753 2.231 0.3998 -0.9899 0.1658 + 5410TIP3 H238250 0.542 1.714 2.368 0.8082 0.3055 0.7062 + 5411TIP3 OH238251 4.713 1.462 2.235 -0.2234 0.8970 0.2915 + 5411TIP3 H138252 4.767 1.526 2.283 -0.7785 1.2730 0.4174 + 5411TIP3 H238253 4.733 1.378 2.278 1.1171 0.8285 -0.3885 + 5412TIP3 OH238254 5.383 0.623 1.161 -0.4849 -0.2748 0.1644 + 5412TIP3 H138255 5.381 0.610 1.066 -0.1080 0.1378 0.0982 + 5412TIP3 H238256 5.442 0.697 1.174 -0.8490 -0.0723 0.6948 + 5413TIP3 OH238257 1.574 2.878 0.604 -0.1919 -0.7722 0.5063 + 5413TIP3 H138258 1.611 2.871 0.516 -0.1291 -1.4238 0.5766 + 5413TIP3 H238259 1.496 2.822 0.602 -0.1588 -0.8370 0.8758 + 5414TIP3 OH238260 1.753 5.922 7.753 0.0386 0.2736 0.5095 + 5414TIP3 H138261 1.739 5.936 7.660 0.2964 0.9246 0.5620 + 5414TIP3 H238262 1.673 5.952 7.795 0.6639 1.8957 0.6374 + 5415TIP3 OH238263 6.246 4.365 6.918 0.2960 0.0998 0.5252 + 5415TIP3 H138264 6.274 4.315 6.841 -1.9055 -0.2158 -0.1738 + 5415TIP3 H238265 6.152 4.345 6.925 0.2796 0.7616 2.8326 + 5416TIP3 OH238266 5.692 5.583 7.625 0.4170 -0.0494 -0.3552 + 5416TIP3 H138267 5.664 5.555 7.538 0.6877 -0.0951 -0.4278 + 5416TIP3 H238268 5.763 5.523 7.648 0.3495 -0.0326 -0.1061 + 5417TIP3 OH238269 2.943 1.917 6.669 0.1513 0.1121 0.0118 + 5417TIP3 H138270 2.967 1.960 6.751 -0.7755 0.5541 0.0615 + 5417TIP3 H238271 2.936 1.824 6.692 -1.2162 0.3589 0.7274 + 5418TIP3 OH238272 0.074 6.143 0.790 0.2459 0.0952 0.4954 + 5418TIP3 H138273 0.145 6.169 0.848 1.1224 0.9506 -0.8931 + 5418TIP3 H238274 0.093 6.052 0.767 1.4320 0.5895 -0.5759 + 5419TIP3 OH238275 6.418 2.226 1.738 0.2243 -0.5186 0.4313 + 5419TIP3 H138276 6.396 2.283 1.664 1.3534 -0.0642 0.4354 + 5419TIP3 H238277 6.476 2.279 1.793 -0.7921 -0.7509 1.7915 + 5420TIP3 OH238278 4.165 0.784 1.456 0.5884 0.3479 0.1670 + 5420TIP3 H138279 4.233 0.851 1.453 0.8586 0.1523 1.4350 + 5420TIP3 H238280 4.099 0.819 1.516 -0.0613 0.2023 -0.4557 + 5421TIP3 OH238281 0.931 0.855 9.575 -0.4905 0.5760 -0.4287 + 5421TIP3 H138282 1.006 0.803 9.544 -0.4946 0.6469 -0.5574 + 5421TIP3 H238283 0.937 0.850 9.670 -0.6036 0.1792 -0.4438 + 5422TIP3 OH238284 5.278 0.853 0.362 0.8803 0.0119 -0.1554 + 5422TIP3 H138285 5.241 0.881 0.445 2.1037 1.7689 -0.1457 + 5422TIP3 H238286 5.360 0.810 0.386 1.0175 0.1251 -0.4138 + 5423TIP3 OH238287 2.114 2.938 8.805 0.4783 0.7967 -0.7611 + 5423TIP3 H138288 2.033 2.939 8.754 0.6005 -0.3141 -0.9933 + 5423TIP3 H238289 2.181 2.970 8.745 0.5258 0.0045 -1.1401 + 5424TIP3 OH238290 5.332 3.087 9.991 -0.0813 -0.6039 0.3081 + 5424TIP3 H138291 5.264 3.036 9.946 -0.3528 0.1952 -0.2092 + 5424TIP3 H238292 5.324 3.062 10.083 -2.0484 0.5411 0.4955 + 5425TIP3 OH238293 2.556 6.115 2.735 0.1733 0.2632 -0.2255 + 5425TIP3 H138294 2.493 6.086 2.670 0.9338 -0.3843 -0.6830 + 5425TIP3 H238295 2.543 6.210 2.740 0.0528 0.3096 -1.2483 + 5426TIP3 OH238296 1.418 2.259 1.766 -0.7172 0.2962 -0.0638 + 5426TIP3 H138297 1.426 2.220 1.853 -1.6689 -2.4143 -1.0900 + 5426TIP3 H238298 1.360 2.199 1.718 0.4663 1.2016 -2.8308 + 5427TIP3 OH238299 7.225 7.247 1.676 -0.6192 -0.0279 0.3282 + 5427TIP3 H138300 7.230 7.161 1.718 -1.2769 -0.3009 -0.1413 + 5427TIP3 H238301 7.194 7.228 1.587 1.1660 0.4884 -0.4420 + 5428TIP3 OH238302 5.063 2.990 2.735 0.4260 0.0797 0.3018 + 5428TIP3 H138303 5.052 2.920 2.670 -0.9726 -1.4937 2.1204 + 5428TIP3 H238304 4.987 3.047 2.721 -0.7173 -1.0950 1.4701 + 5429TIP3 OH238305 2.858 0.258 7.701 0.0324 0.4367 -0.0199 + 5429TIP3 H138306 2.893 0.241 7.614 0.8655 0.2814 0.3333 + 5429TIP3 H238307 2.865 0.174 7.747 2.0558 1.0891 1.0130 + 5430TIP3 OH238308 0.166 6.759 7.659 -0.0490 0.2763 -0.2382 + 5430TIP3 H138309 0.150 6.832 7.719 1.6649 0.7318 -0.2713 + 5430TIP3 H238310 0.096 6.766 7.594 -0.8614 0.8906 0.6671 + 5431TIP3 OH238311 2.459 0.308 7.310 0.2596 0.1281 0.3745 + 5431TIP3 H138312 2.549 0.312 7.341 0.5885 0.3983 -0.5753 + 5431TIP3 H238313 2.458 0.236 7.247 -0.2242 0.0416 0.4722 + 5432TIP3 OH238314 0.654 0.304 1.408 0.2137 0.1408 0.6026 + 5432TIP3 H138315 0.704 0.371 1.361 1.0650 -0.9347 -0.0916 + 5432TIP3 H238316 0.623 0.246 1.338 -1.1296 0.2073 1.1266 + 5433TIP3 OH238317 4.771 2.950 1.074 0.4592 0.5631 -0.4732 + 5433TIP3 H138318 4.817 2.922 1.153 -0.0708 0.4096 -0.2141 + 5433TIP3 H238319 4.718 2.874 1.048 -0.5131 1.0919 -0.1179 + 5434TIP3 OH238320 3.681 4.416 9.427 0.3809 -0.8917 0.0568 + 5434TIP3 H138321 3.636 4.334 9.407 0.9575 -1.3513 0.6105 + 5434TIP3 H238322 3.707 4.450 9.341 -0.8484 -0.6953 -0.2654 + 5435TIP3 OH238323 1.171 3.958 7.765 -0.4983 -0.2568 0.2305 + 5435TIP3 H138324 1.216 3.880 7.731 -1.8635 -0.9589 -0.0518 + 5435TIP3 H238325 1.208 3.970 7.853 -0.2856 -1.2633 0.2995 + 5436TIP3 OH238326 1.090 2.551 2.388 0.7379 -0.2932 0.3565 + 5436TIP3 H138327 1.088 2.554 2.483 -1.6353 0.5445 0.3304 + 5436TIP3 H238328 1.004 2.518 2.362 1.3413 -0.5633 -1.5098 + 5437TIP3 OH238329 7.512 3.618 0.894 -0.1075 -1.4594 -0.1635 + 5437TIP3 H138330 7.593 3.584 0.855 0.1643 -2.0772 0.9160 + 5437TIP3 H238331 7.494 3.560 0.967 -0.5053 -0.2014 0.7699 + 5438TIP3 OH238332 2.376 3.609 8.079 -0.4800 0.0970 0.2642 + 5438TIP3 H138333 2.349 3.545 8.013 0.9244 -0.9648 0.6734 + 5438TIP3 H238334 2.334 3.580 8.159 -0.7509 0.3656 0.2243 + 5439TIP3 OH238335 7.428 4.000 8.749 0.5109 0.6403 0.0823 + 5439TIP3 H138336 7.506 3.969 8.795 -0.7642 1.1302 2.7857 + 5439TIP3 H238337 7.367 3.926 8.751 0.6244 0.4806 -1.4013 + 5440TIP3 OH238338 1.374 3.575 7.918 -0.1453 0.7762 -0.0904 + 5440TIP3 H138339 1.431 3.514 7.964 -0.8353 0.3677 0.2324 + 5440TIP3 H238340 1.289 3.565 7.959 -0.3740 1.6484 -0.3196 + 5441TIP3 OH238341 0.849 6.685 9.384 0.0246 0.3724 -0.0860 + 5441TIP3 H138342 0.899 6.694 9.303 0.4490 -1.5741 -0.0860 + 5441TIP3 H238343 0.811 6.597 9.379 -2.9220 1.5136 0.2038 + 5442TIP3 OH238344 1.969 4.678 1.501 -0.8084 0.0593 -0.1402 + 5442TIP3 H138345 1.887 4.629 1.503 -2.0009 1.9138 -0.5793 + 5442TIP3 H238346 1.946 4.763 1.539 0.7445 0.8427 -0.8922 + 5443TIP3 OH238347 5.599 4.187 1.573 0.4899 0.4567 0.5087 + 5443TIP3 H138348 5.620 4.280 1.566 1.4347 0.1656 -0.7075 + 5443TIP3 H238349 5.507 4.182 1.546 0.0504 1.1669 1.7493 + 5444TIP3 OH238350 7.221 4.934 1.256 -0.4849 0.1793 -0.0704 + 5444TIP3 H138351 7.221 4.931 1.351 2.8840 -1.0587 0.0553 + 5444TIP3 H238352 7.299 4.985 1.233 -0.3267 -0.8380 -2.1140 + 5445TIP3 OH238353 5.049 2.915 7.705 -0.3843 -0.2327 -0.0299 + 5445TIP3 H138354 4.977 2.916 7.643 -1.1818 1.9171 0.8301 + 5445TIP3 H238355 5.041 2.831 7.751 -1.8347 -0.3672 -0.4978 + 5446TIP3 OH238356 3.355 0.756 7.534 0.3489 0.4539 0.1599 + 5446TIP3 H138357 3.297 0.704 7.478 0.2502 -0.3598 0.9769 + 5446TIP3 H238358 3.339 0.847 7.508 -1.1535 0.2337 0.2224 + 5447TIP3 OH238359 0.561 5.980 3.026 -0.3847 -0.0956 -0.0143 + 5447TIP3 H138360 0.589 6.061 3.069 -0.3198 -0.0417 -0.1577 + 5447TIP3 H238361 0.483 6.004 2.976 -2.0895 -0.7247 2.1772 + 5448TIP3 OH238362 4.052 6.903 6.860 0.2351 -0.0208 -0.0294 + 5448TIP3 H138363 4.097 6.987 6.864 0.9631 -0.3736 -0.4034 + 5448TIP3 H238364 4.062 6.875 6.769 -0.7410 -0.1222 -0.1142 + 5449TIP3 OH238365 4.428 3.510 9.072 0.5190 0.4165 0.4489 + 5449TIP3 H138366 4.509 3.561 9.074 0.1947 0.9526 2.2342 + 5449TIP3 H238367 4.439 3.446 9.142 -0.0570 -0.4042 -0.2002 + 5450TIP3 OH238368 0.922 3.478 8.651 0.3762 0.7873 -0.3624 + 5450TIP3 H138369 0.942 3.385 8.659 0.5631 0.7775 -0.9282 + 5450TIP3 H238370 0.828 3.483 8.667 0.6454 0.7442 1.5620 + 5451TIP3 OH238371 5.200 6.466 0.494 0.1188 0.6485 -0.4425 + 5451TIP3 H138372 5.292 6.480 0.469 -0.3168 1.6679 -1.5556 + 5451TIP3 H238373 5.157 6.440 0.413 -0.7048 0.7841 -0.0545 + 5452TIP3 OH238374 7.206 6.983 0.359 -0.4709 -0.5466 0.0163 + 5452TIP3 H138375 7.171 6.904 0.318 -1.7990 -0.0520 0.1641 + 5452TIP3 H238376 7.130 7.039 0.372 -0.0387 -0.4561 2.7245 + 5453TIP3 OH238377 0.764 1.581 0.203 -0.1173 -0.1881 -0.2134 + 5453TIP3 H138378 0.857 1.606 0.204 0.5376 -2.1342 2.5787 + 5453TIP3 H238379 0.759 1.512 0.137 0.1750 0.5874 -1.0723 + 5454TIP3 OH238380 2.562 6.184 8.851 0.1105 -0.7720 -0.2777 + 5454TIP3 H138381 2.468 6.176 8.834 -0.0210 -0.6386 0.3774 + 5454TIP3 H238382 2.568 6.250 8.919 0.8282 0.7950 -1.7913 + 5455TIP3 OH238383 3.181 4.541 1.361 0.8845 -1.1300 -0.4967 + 5455TIP3 H138384 3.151 4.454 1.388 0.6407 -0.7355 0.5331 + 5455TIP3 H238385 3.181 4.592 1.441 -0.4112 0.2530 -1.3358 + 5456TIP3 OH238386 2.025 0.162 0.867 -0.4979 0.1742 -0.1164 + 5456TIP3 H138387 2.076 0.236 0.834 -1.8755 1.0013 -0.4719 + 5456TIP3 H238388 2.050 0.155 0.959 2.1022 -1.0705 -0.8135 + 5457TIP3 OH238389 3.973 6.945 8.232 -0.6462 0.3343 0.0274 + 5457TIP3 H138390 3.942 7.018 8.286 1.5477 0.1309 1.6747 + 5457TIP3 H238391 4.065 6.964 8.218 -0.3691 -1.4392 -0.6974 + 5458TIP3 OH238392 4.206 3.436 0.337 -0.0341 0.1309 -0.5114 + 5458TIP3 H138393 4.224 3.399 0.251 1.9789 -0.2850 0.0337 + 5458TIP3 H238394 4.208 3.531 0.323 -1.5897 0.0784 -1.2432 + 5459TIP3 OH238395 2.195 1.501 9.746 0.2576 -0.3232 -0.0741 + 5459TIP3 H138396 2.130 1.564 9.715 0.0107 0.1117 1.2742 + 5459TIP3 H238397 2.179 1.493 9.840 0.9386 -1.6500 -0.0378 + 5460TIP3 OH238398 5.883 2.118 9.106 0.1460 -0.4015 -0.6183 + 5460TIP3 H138399 5.817 2.138 9.039 -1.4490 0.7786 1.2115 + 5460TIP3 H238400 5.834 2.078 9.178 1.4997 0.0894 0.6373 + 5461TIP3 OH238401 6.718 2.422 2.326 -0.2177 0.1107 0.5020 + 5461TIP3 H138402 6.812 2.402 2.332 -0.5869 -1.4594 1.9102 + 5461TIP3 H238403 6.684 2.402 2.413 -2.2766 -1.8211 -0.6382 + 5462TIP3 OH238404 3.940 7.358 9.065 -0.0180 0.0210 0.0786 + 5462TIP3 H138405 3.940 7.441 9.018 -0.2818 1.1675 2.0099 + 5462TIP3 H238406 3.923 7.292 8.998 -1.1757 1.6469 -1.2826 + 5463TIP3 OH238407 6.666 5.282 0.124 -0.8601 0.2241 0.1228 + 5463TIP3 H138408 6.600 5.333 0.171 0.8550 1.2290 1.6109 + 5463TIP3 H238409 6.684 5.208 0.182 -1.4099 -0.6335 -0.7741 + 5464TIP3 OH238410 5.091 5.374 9.421 -0.0044 0.2338 -0.1300 + 5464TIP3 H138411 5.073 5.298 9.367 0.5912 -0.3372 0.4660 + 5464TIP3 H238412 5.022 5.372 9.489 -0.2368 0.4663 -0.3556 + 5465TIP3 OH238413 0.300 7.594 7.017 0.0595 0.6518 0.2529 + 5465TIP3 H138414 0.384 7.581 7.062 0.7569 -2.0179 -1.5710 + 5465TIP3 H238415 0.239 7.616 7.087 1.8673 0.6431 1.9268 + 5466TIP3 OH238416 2.959 6.256 1.342 0.0248 0.4164 0.1288 + 5466TIP3 H138417 3.038 6.215 1.377 -0.7353 -0.4566 0.8922 + 5466TIP3 H238418 2.990 6.337 1.302 1.2843 0.1619 0.5287 + 5467TIP3 OH238419 2.350 0.357 2.147 -0.1269 -0.0858 0.1189 + 5467TIP3 H138420 2.343 0.261 2.150 0.9304 -0.1642 0.3646 + 5467TIP3 H238421 2.283 0.388 2.209 0.3201 -0.7030 0.9268 + 5468TIP3 OH238422 0.455 5.925 9.515 0.1081 0.0408 0.3621 + 5468TIP3 H138423 0.400 5.971 9.578 0.4182 0.9911 -0.0534 + 5468TIP3 H238424 0.429 5.833 9.523 -1.0678 0.3864 0.6395 + 5469TIP3 OH238425 2.261 5.436 7.418 -0.4973 0.6955 0.3331 + 5469TIP3 H138426 2.259 5.470 7.508 -1.3006 0.2418 0.5024 + 5469TIP3 H238427 2.301 5.506 7.367 1.4863 0.3345 1.2874 + 5470TIP3 OH238428 2.061 0.073 2.268 -0.1940 -0.1881 0.2679 + 5470TIP3 H138429 2.033 0.151 2.219 -1.8698 -0.3247 0.9524 + 5470TIP3 H238430 2.151 0.093 2.294 -0.0271 0.8137 -0.9703 + 5471TIP3 OH238431 5.622 1.817 9.796 -0.1024 -0.5170 -0.0628 + 5471TIP3 H138432 5.684 1.854 9.859 -1.6569 -0.1211 1.3110 + 5471TIP3 H238433 5.536 1.833 9.835 -1.0923 -0.9592 -1.9439 + 5472TIP3 OH238434 0.492 0.623 7.471 -0.5992 -0.0253 -0.2423 + 5472TIP3 H138435 0.430 0.691 7.445 -0.0884 0.1276 -1.1110 + 5472TIP3 H238436 0.576 0.652 7.434 -0.3751 -1.1292 -0.6318 + 5473TIP3 OH238437 1.618 1.327 9.710 0.0863 -0.2639 0.5781 + 5473TIP3 H138438 1.698 1.364 9.672 1.3240 -1.5809 1.7410 + 5473TIP3 H238439 1.592 1.391 9.777 1.2675 -0.6619 1.4576 + 5474TIP3 OH238440 3.194 1.234 9.827 0.0213 -0.6592 0.4378 + 5474TIP3 H138441 3.171 1.305 9.767 -2.3487 -0.7775 1.1357 + 5474TIP3 H238442 3.249 1.176 9.774 -0.9394 -0.1135 -1.2527 + 5475TIP3 OH238443 6.447 2.174 6.582 0.0477 -0.1887 -0.4623 + 5475TIP3 H138444 6.496 2.256 6.595 0.5162 -0.4730 -0.4119 + 5475TIP3 H238445 6.463 2.151 6.491 0.2246 -0.4269 -0.3697 + 5476TIP3 OH238446 6.140 4.481 9.206 -0.4186 0.4367 -0.0202 + 5476TIP3 H138447 6.158 4.459 9.298 1.2259 -1.7562 -0.7953 + 5476TIP3 H238448 6.061 4.535 9.210 -1.6132 -1.2989 2.5464 + 5477TIP3 OH238449 0.263 3.433 7.557 0.0948 -0.4629 0.1244 + 5477TIP3 H138450 0.289 3.523 7.575 -0.0683 -0.3143 -0.3603 + 5477TIP3 H238451 0.288 3.419 7.466 -0.9336 -0.5140 -0.1683 + 5478TIP3 OH238452 4.928 6.091 9.100 -0.0748 -0.4261 -0.6143 + 5478TIP3 H138453 5.008 6.130 9.135 0.2595 -0.1413 -1.6637 + 5478TIP3 H238454 4.923 6.124 9.010 -0.0690 -2.3871 -1.3669 + 5479TIP3 OH238455 5.905 5.236 7.461 0.4507 0.7189 -0.4097 + 5479TIP3 H138456 5.817 5.275 7.460 -0.1871 -0.5623 1.1411 + 5479TIP3 H238457 5.897 5.157 7.407 0.3272 0.0354 0.5715 + 5480TIP3 OH238458 4.617 7.422 9.614 -0.1606 -0.5427 0.1295 + 5480TIP3 H138459 4.570 7.505 9.624 0.0483 -0.5872 1.6366 + 5480TIP3 H238460 4.636 7.394 9.703 -2.1382 -3.3140 -0.1641 + 5481TIP3 OH238461 3.120 2.043 1.614 -0.1922 0.1776 -0.1016 + 5481TIP3 H138462 3.055 2.077 1.675 -0.5261 1.0113 -0.8999 + 5481TIP3 H238463 3.111 1.948 1.621 -2.4162 0.2289 -1.0942 + 5482TIP3 OH238464 1.804 5.320 7.753 -0.4332 0.7844 -0.0855 + 5482TIP3 H138465 1.793 5.412 7.780 0.0092 1.1113 -0.9603 + 5482TIP3 H238466 1.897 5.302 7.770 -0.8615 -0.0282 1.5835 + 5483TIP3 OH238467 5.234 1.368 1.664 -0.3269 0.3308 -0.0643 + 5483TIP3 H138468 5.187 1.348 1.583 -1.9853 -0.7446 1.0814 + 5483TIP3 H238469 5.286 1.446 1.643 0.3289 -0.6648 -2.5016 + 5484TIP3 OH238470 2.414 6.802 7.683 0.1824 -0.2889 -0.2053 + 5484TIP3 H138471 2.400 6.801 7.778 -1.0127 2.5975 -0.2536 + 5484TIP3 H238472 2.455 6.718 7.664 0.3255 -1.0174 2.8378 + 5485TIP3 OH238473 6.066 0.932 7.701 -0.4929 -0.4601 -0.3363 + 5485TIP3 H138474 6.103 1.002 7.647 -1.0027 0.4953 0.5131 + 5485TIP3 H238475 5.983 0.968 7.733 -1.1757 -1.7782 -0.5572 + 5486TIP3 OH238476 4.996 6.184 7.760 -0.3816 -0.3024 0.1231 + 5486TIP3 H138477 4.928 6.117 7.771 -0.3213 -0.4742 -0.5403 + 5486TIP3 H238478 5.031 6.196 7.849 -0.9319 -0.5724 0.3857 + 5487TIP3 OH238479 0.841 6.092 7.492 0.6671 -0.0480 0.2536 + 5487TIP3 H138480 0.778 6.129 7.429 1.4756 2.4048 0.7891 + 5487TIP3 H238481 0.914 6.154 7.492 2.8023 -2.4437 0.1960 + 5488TIP3 OH238482 4.344 0.428 1.966 -0.2710 0.2604 0.1994 + 5488TIP3 H138483 4.353 0.353 2.025 0.1906 0.9642 1.0586 + 5488TIP3 H238484 4.321 0.501 2.025 -1.0598 0.7200 -0.6564 + 5489TIP3 OH238485 1.086 2.795 1.664 -0.6172 0.3496 -0.4759 + 5489TIP3 H138486 1.175 2.802 1.631 -0.2365 -0.1515 0.3929 + 5489TIP3 H238487 1.086 2.713 1.715 -1.7010 0.0977 -0.8509 + 5490TIP3 OH238488 4.738 1.953 0.987 -0.5326 0.5400 0.6779 + 5490TIP3 H138489 4.661 1.976 0.935 -0.1136 1.0884 0.2875 + 5490TIP3 H238490 4.741 1.857 0.983 0.7974 0.5800 -2.3072 + 5491TIP3 OH238491 6.458 5.720 0.100 -0.0976 -0.3899 -0.4346 + 5491TIP3 H138492 6.473 5.660 0.174 -1.2373 0.3026 0.3958 + 5491TIP3 H238493 6.514 5.687 0.031 -0.4393 -2.2305 0.1043 + 5492TIP3 OH238494 2.768 0.510 7.743 0.5839 -0.4762 -0.1084 + 5492TIP3 H138495 2.790 0.421 7.716 0.1222 -0.9008 0.8656 + 5492TIP3 H238496 2.791 0.514 7.836 -1.1562 -0.1891 0.3444 + 5493TIP3 OH238497 3.776 3.976 2.889 -0.0858 -0.5192 -0.5472 + 5493TIP3 H138498 3.795 4.067 2.911 0.6203 -0.4793 -1.2721 + 5493TIP3 H238499 3.730 3.980 2.805 -0.0135 -0.8321 -0.6053 + 5494TIP3 OH238500 2.674 6.843 1.748 -0.6825 0.1897 0.1778 + 5494TIP3 H138501 2.703 6.780 1.814 0.6993 -1.0454 -1.4886 + 5494TIP3 H238502 2.667 6.926 1.795 0.5989 -0.5636 1.8080 + 5495TIP3 OH238503 7.124 7.323 8.752 0.8132 0.1722 -0.4571 + 5495TIP3 H138504 7.215 7.351 8.753 1.4477 -1.6903 0.5917 + 5495TIP3 H238505 7.103 7.310 8.659 1.8557 -0.0916 -0.6635 + 5496TIP3 OH238506 7.305 0.302 2.589 0.2109 0.5856 0.3020 + 5496TIP3 H138507 7.294 0.341 2.675 0.6623 -0.4562 0.8423 + 5496TIP3 H238508 7.394 0.267 2.589 0.1917 0.5091 -0.5547 + 5497TIP3 OH238509 4.602 2.710 9.554 0.0966 -0.6214 0.0304 + 5497TIP3 H138510 4.506 2.711 9.547 -0.0340 1.5996 1.1919 + 5497TIP3 H238511 4.620 2.697 9.647 0.6652 3.3450 0.6800 + 5498TIP3 OH238512 6.865 2.233 9.135 -0.5300 0.0674 0.3491 + 5498TIP3 H138513 6.800 2.187 9.083 -0.7551 1.4920 -0.7091 + 5498TIP3 H238514 6.930 2.166 9.158 -2.7629 -1.6128 2.2550 + 5499TIP3 OH238515 1.205 1.696 1.324 -0.3033 0.3273 -0.0626 + 5499TIP3 H138516 1.146 1.626 1.298 0.2298 -0.1182 -0.0828 + 5499TIP3 H238517 1.269 1.654 1.381 1.4736 0.2880 -2.0090 + 5500TIP3 OH238518 5.661 6.765 2.020 -0.3336 0.3549 0.1069 + 5500TIP3 H138519 5.734 6.744 2.078 0.5501 -0.6741 -1.3100 + 5500TIP3 H238520 5.696 6.750 1.932 -2.8547 -2.1489 -0.5813 + 5501TIP3 OH238521 0.259 6.129 6.973 0.2367 0.3461 0.3771 + 5501TIP3 H138522 0.280 6.200 6.912 -0.9061 0.7359 0.4162 + 5501TIP3 H238523 0.175 6.095 6.943 0.5871 -0.7520 0.5893 + 5502TIP3 OH238524 6.742 6.018 7.621 -0.2223 -0.1019 -0.2106 + 5502TIP3 H138525 6.697 6.038 7.539 -0.7411 -2.6336 -0.6237 + 5502TIP3 H238526 6.674 5.983 7.679 0.2919 0.8952 1.0501 + 5503TIP3 OH238527 1.020 2.274 9.860 -0.4566 -0.0083 0.4417 + 5503TIP3 H138528 0.970 2.199 9.827 1.4938 -1.5415 0.7475 + 5503TIP3 H238529 1.072 2.302 9.785 -0.5895 0.5247 0.5479 + 5504TIP3 OH238530 1.277 5.765 9.816 -0.2645 -0.4467 0.1191 + 5504TIP3 H138531 1.283 5.669 9.821 1.6939 -0.4152 -0.7146 + 5504TIP3 H238532 1.230 5.790 9.896 -0.2389 -2.0604 0.6830 + 5505TIP3 OH238533 0.389 5.848 2.621 -0.1649 0.1813 -0.0824 + 5505TIP3 H138534 0.473 5.804 2.635 -1.0485 -0.8991 2.4484 + 5505TIP3 H238535 0.323 5.783 2.647 -1.7497 1.3904 -0.8740 + 5506TIP3 OH238536 2.396 0.070 2.939 0.0212 0.1148 0.1889 + 5506TIP3 H138537 2.455 0.019 2.884 0.7919 -0.6216 1.6133 + 5506TIP3 H238538 2.454 0.114 3.001 -0.9063 -1.2738 2.1524 + 5507TIP3 OH238539 5.194 2.970 6.960 -0.1708 0.1309 0.3968 + 5507TIP3 H138540 5.231 3.011 7.038 -1.3237 0.2492 0.9076 + 5507TIP3 H238541 5.252 2.897 6.941 1.1600 1.1810 0.2687 + 5508TIP3 OH238542 2.565 4.139 0.648 0.4095 -0.5238 -0.8464 + 5508TIP3 H138543 2.491 4.192 0.679 0.3708 -0.8970 -0.2950 + 5508TIP3 H238544 2.589 4.179 0.564 2.2889 2.2913 0.8774 + 5509TIP3 OH238545 1.415 1.593 7.121 -0.9652 -0.3765 -0.0834 + 5509TIP3 H138546 1.479 1.646 7.073 -0.4353 0.3558 1.3693 + 5509TIP3 H238547 1.349 1.569 7.056 0.4155 -0.5514 -1.4622 + 5510TIP3 OH238548 6.772 4.986 0.652 -0.0747 0.0880 0.0112 + 5510TIP3 H138549 6.696 5.044 0.649 -0.2795 -0.2295 -1.2127 + 5510TIP3 H238550 6.845 5.039 0.620 -0.0326 0.0080 -0.0257 + 5511TIP3 OH238551 7.318 0.815 9.130 -0.1398 0.3315 0.5296 + 5511TIP3 H138552 7.279 0.886 9.182 0.6404 1.2890 -0.1365 + 5511TIP3 H238553 7.410 0.841 9.120 -0.2838 0.2761 -1.4281 + 5512TIP3 OH238554 5.751 7.299 0.105 -0.1993 0.2273 0.3164 + 5512TIP3 H138555 5.720 7.209 0.093 -0.2975 0.4444 -1.3902 + 5512TIP3 H238556 5.843 7.289 0.129 0.4332 -0.3742 -2.0098 + 5513TIP3 OH238557 6.993 4.844 2.702 -0.2729 0.0793 -0.6576 + 5513TIP3 H138558 7.016 4.936 2.692 0.3865 -0.1339 -1.1842 + 5513TIP3 H238559 6.914 4.844 2.757 -0.4145 0.9634 -0.8556 + 5514TIP3 OH238560 3.950 3.319 8.857 -0.4011 0.1069 -0.7014 + 5514TIP3 H138561 3.904 3.401 8.879 -1.3685 -0.4452 -0.6019 + 5514TIP3 H238562 3.961 3.322 8.762 -1.2516 -0.0505 -0.8134 + 5515TIP3 OH238563 2.945 2.485 0.063 0.2327 0.8421 0.0569 + 5515TIP3 H138564 2.966 2.577 0.075 0.0207 0.8914 0.0537 + 5515TIP3 H238565 3.030 2.442 0.054 0.3721 0.8919 1.0644 + 5516TIP3 OH238566 6.084 1.185 9.862 0.3518 -0.6937 0.4640 + 5516TIP3 H138567 5.993 1.186 9.889 0.9066 -1.1547 2.5555 + 5516TIP3 H238568 6.106 1.092 9.857 0.8274 -0.5865 0.4882 + 5517TIP3 OH238569 2.158 6.053 0.976 0.4547 0.4637 -0.1973 + 5517TIP3 H138570 2.237 6.024 1.024 1.0879 0.6668 -1.0979 + 5517TIP3 H238571 2.163 6.148 0.977 -1.2470 0.6228 2.1219 + 5518TIP3 OH238572 3.767 5.187 7.998 0.4498 -0.8627 -0.1190 + 5518TIP3 H138573 3.675 5.174 8.022 0.4675 2.1034 2.2600 + 5518TIP3 H238574 3.799 5.100 7.977 -2.5893 -2.1773 0.1382 + 5519TIP3 OH238575 6.083 2.934 2.567 -0.2533 -0.0360 -0.4070 + 5519TIP3 H138576 6.016 2.871 2.541 -0.9102 0.9390 -1.1871 + 5519TIP3 H238577 6.066 2.950 2.660 -0.8654 -0.0996 -0.5007 + 5520TIP3 OH238578 1.248 5.789 1.568 -0.0623 -0.6256 -0.2462 + 5520TIP3 H138579 1.311 5.820 1.633 -0.7995 0.0563 0.1702 + 5520TIP3 H238580 1.300 5.738 1.507 1.2360 1.4020 -0.9489 + 5521TIP3 OH238581 3.439 6.126 0.845 -0.2817 0.7688 -0.2025 + 5521TIP3 H138582 3.387 6.190 0.892 -0.8723 0.1870 -0.0448 + 5521TIP3 H238583 3.400 6.041 0.868 0.6098 0.3325 -0.2355 + 5522TIP3 OH238584 1.099 0.893 9.278 0.2244 -0.3435 -0.1367 + 5522TIP3 H138585 1.193 0.909 9.268 0.4570 -1.2215 0.4818 + 5522TIP3 H238586 1.093 0.799 9.293 -0.8730 -0.4855 -1.3577 + 5523TIP3 OH238587 3.013 2.751 9.144 -0.0289 -0.3379 -0.5979 + 5523TIP3 H138588 2.955 2.717 9.211 2.5528 -2.5553 0.7283 + 5523TIP3 H238589 2.972 2.727 9.061 -0.9043 -1.9707 0.2741 + 5524TIP3 OH238590 6.458 0.660 0.707 0.1622 -0.0649 -0.7186 + 5524TIP3 H138591 6.396 0.589 0.687 0.7170 -0.9137 0.4303 + 5524TIP3 H238592 6.402 0.737 0.718 -0.6265 -0.6500 -0.4613 + 5525TIP3 OH238593 4.845 0.944 9.926 0.1990 -0.4274 0.2368 + 5525TIP3 H138594 4.879 0.885 9.859 0.5554 -2.1553 1.8720 + 5525TIP3 H238595 4.864 1.032 9.892 4.0692 -1.2530 -0.1155 + 5526TIP3 OH238596 5.862 6.331 0.354 -0.3952 -0.2674 -0.1494 + 5526TIP3 H138597 5.887 6.276 0.429 -3.1329 1.7920 2.5466 + 5526TIP3 H238598 5.782 6.290 0.322 -0.9920 0.6110 0.1801 + 5527TIP3 OH238599 4.164 3.507 7.817 -0.3112 -0.0177 -0.1462 + 5527TIP3 H138600 4.081 3.511 7.770 -0.0917 -1.0624 -0.6360 + 5527TIP3 H238601 4.192 3.599 7.825 -1.4610 0.3349 -0.0491 + 5528TIP3 OH238602 4.657 5.398 0.433 -0.4997 -0.5863 0.3071 + 5528TIP3 H138603 4.676 5.491 0.426 0.1695 -0.7451 -0.0756 + 5528TIP3 H238604 4.624 5.373 0.347 0.5164 -0.9498 -0.0038 + 5529TIP3 OH238605 0.812 1.732 9.709 -0.6048 -0.2231 -0.6826 + 5529TIP3 H138606 0.830 1.765 9.621 -1.1745 1.1372 -0.3099 + 5529TIP3 H238607 0.728 1.686 9.702 -0.3336 -0.6893 -0.9705 + 5530TIP3 OH238608 6.891 0.168 0.433 -0.3301 -0.0226 1.1340 + 5530TIP3 H138609 6.964 0.230 0.431 0.0077 -0.2523 -2.7268 + 5530TIP3 H238610 6.929 0.086 0.402 -2.1447 -0.0505 -1.3825 + 5531TIP3 OH238611 4.415 1.256 1.399 -0.2153 -0.0531 0.5808 + 5531TIP3 H138612 4.399 1.293 1.485 0.4791 -0.2122 0.7901 + 5531TIP3 H238613 4.437 1.331 1.343 0.6115 -0.0781 0.8615 + 5532TIP3 OH238614 3.922 5.528 7.446 -0.0963 -0.0560 0.3905 + 5532TIP3 H138615 3.968 5.558 7.524 -0.3399 0.6255 0.2839 + 5532TIP3 H238616 3.991 5.508 7.383 0.2379 -3.0211 1.5696 + 5533TIP3 OH238617 6.298 4.063 7.001 -0.5697 0.4844 0.2952 + 5533TIP3 H138618 6.242 3.991 6.972 -0.0296 0.3795 -0.4977 + 5533TIP3 H238619 6.387 4.034 6.982 -0.2225 0.6594 1.5182 + 5534TIP3 OH238620 6.059 1.044 9.264 -0.1168 0.0063 -0.0433 + 5534TIP3 H138621 5.977 1.011 9.226 -1.5101 1.4701 1.5266 + 5534TIP3 H238622 6.068 1.132 9.228 0.0268 0.3487 0.8049 + 5535TIP3 OH238623 7.416 6.836 8.552 -0.0221 0.4163 -0.1051 + 5535TIP3 H138624 7.355 6.894 8.596 0.8392 0.6205 0.8523 + 5535TIP3 H238625 7.495 6.837 8.607 0.6279 -0.3026 -0.9868 + 5536TIP3 OH238626 1.266 7.151 1.513 -0.5175 0.0206 -0.5082 + 5536TIP3 H138627 1.302 7.063 1.514 1.1410 0.6668 0.2869 + 5536TIP3 H238628 1.225 7.160 1.427 -0.9372 -1.5937 -0.4959 + 5537TIP3 OH238629 6.259 2.870 1.619 0.1475 0.5483 -0.0373 + 5537TIP3 H138630 6.177 2.888 1.666 -0.9000 -1.6648 -0.8830 + 5537TIP3 H238631 6.327 2.886 1.684 -1.0681 0.5801 1.3043 + 5538TIP3 OH238632 5.378 4.333 7.816 0.2849 0.4177 0.0698 + 5538TIP3 H138633 5.450 4.316 7.756 0.9464 -0.4606 1.0929 + 5538TIP3 H238634 5.419 4.340 7.902 -0.6948 1.2952 0.4880 + 5539TIP3 OH238635 0.337 5.929 8.023 -0.0688 0.4257 0.1194 + 5539TIP3 H138636 0.283 5.851 8.009 1.7779 -0.6529 -1.5568 + 5539TIP3 H238637 0.310 5.990 7.954 -0.4405 0.6747 0.4770 + 5540TIP3 OH238638 0.428 3.337 9.100 0.3602 -0.9643 0.0174 + 5540TIP3 H138639 0.346 3.339 9.052 0.5570 1.0841 -0.3189 + 5540TIP3 H238640 0.410 3.387 9.180 0.6877 -2.3564 0.9962 + 5541TIP3 OH238641 2.474 3.760 7.194 0.2864 0.1413 0.0680 + 5541TIP3 H138642 2.443 3.849 7.177 -0.7865 -0.1828 0.2172 + 5541TIP3 H238643 2.569 3.767 7.196 0.2361 1.1644 -0.5757 + 5542TIP3 OH238644 2.167 2.528 7.201 0.2725 -0.5764 -0.0589 + 5542TIP3 H138645 2.240 2.471 7.226 0.3544 0.6127 2.8290 + 5542TIP3 H238646 2.133 2.561 7.284 -3.1037 -0.4362 -1.3326 + 5543TIP3 OH238647 2.177 4.693 1.732 -0.0872 0.3469 0.0643 + 5543TIP3 H138648 2.121 4.733 1.666 -0.1827 -0.0984 -0.1332 + 5543TIP3 H238649 2.263 4.690 1.691 -0.3760 -0.9781 -0.5158 + 5544TIP3 OH238650 0.164 2.437 3.350 0.6358 -0.2940 0.0598 + 5544TIP3 H138651 0.098 2.408 3.286 2.0364 -2.0850 -0.6737 + 5544TIP3 H238652 0.181 2.359 3.402 2.6101 -0.0708 -0.1852 + 5545TIP3 OH238653 2.499 4.695 8.309 -0.3704 1.0488 -0.1552 + 5545TIP3 H138654 2.532 4.782 8.330 0.0381 1.1985 -1.3284 + 5545TIP3 H238655 2.530 4.678 8.220 -1.7896 0.3780 -0.5665 + 5546TIP3 OH238656 6.324 0.357 1.974 -0.5217 0.1987 -0.1588 + 5546TIP3 H138657 6.317 0.330 2.066 -2.9396 0.9862 -0.0388 + 5546TIP3 H238658 6.369 0.441 1.977 -2.1078 1.0465 0.5081 + 5547TIP3 OH238659 3.784 7.559 0.847 0.3642 -0.0297 0.7041 + 5547TIP3 H138660 3.772 7.476 0.800 0.3143 -0.3922 1.3372 + 5547TIP3 H238661 3.777 7.535 0.939 -0.5769 0.8366 0.8751 + 5548TIP3 OH238662 6.740 4.762 8.828 0.4242 -0.1010 -0.0595 + 5548TIP3 H138663 6.728 4.795 8.740 1.0986 -0.3978 -0.2729 + 5548TIP3 H238664 6.818 4.706 8.822 0.2474 -0.4327 0.6334 + 5549TIP3 OH238665 5.853 1.792 7.490 -0.5486 -0.2482 -0.0607 + 5549TIP3 H138666 5.785 1.757 7.433 -0.5273 0.9308 -0.8400 + 5549TIP3 H238667 5.935 1.776 7.443 0.0517 -3.5355 1.7612 + 5550TIP3 OH238668 2.636 2.017 1.625 0.2728 -0.2023 -0.0176 + 5550TIP3 H138669 2.704 2.016 1.558 0.7082 1.5626 0.3390 + 5550TIP3 H238670 2.680 1.987 1.705 -0.2661 -2.3849 -0.4692 + 5551TIP3 OH238671 1.577 7.064 9.561 0.1830 0.2118 -0.8879 + 5551TIP3 H138672 1.601 6.980 9.599 0.9502 0.8426 0.0641 + 5551TIP3 H238673 1.502 7.044 9.505 -1.5909 -0.6038 1.6355 + 5552TIP3 OH238674 1.902 6.567 9.147 -0.3758 -0.4901 0.6638 + 5552TIP3 H138675 1.981 6.551 9.199 -0.2095 2.6247 1.5552 + 5552TIP3 H238676 1.858 6.482 9.144 1.8305 -1.7950 2.1091 + 5553TIP3 OH238677 0.597 4.242 1.315 -0.0469 0.5873 0.2240 + 5553TIP3 H138678 0.572 4.297 1.390 -0.7178 0.4173 0.1257 + 5553TIP3 H238679 0.688 4.219 1.333 -0.4007 -0.0188 1.3417 + 5554TIP3 OH238680 6.849 5.470 1.659 -0.2359 0.6937 -0.2905 + 5554TIP3 H138681 6.812 5.441 1.576 0.6964 -1.8188 0.0712 + 5554TIP3 H238682 6.871 5.562 1.645 -1.4062 0.7101 -2.3327 + 5555TIP3 OH238683 5.872 5.023 9.925 -0.1079 0.0433 -0.5500 + 5555TIP3 H138684 5.853 4.996 10.015 -0.6255 0.4218 -0.5360 + 5555TIP3 H238685 5.814 4.969 9.871 -0.9821 0.9389 -0.5358 + 5556TIP3 OH238686 7.044 3.236 7.902 -0.5997 0.2410 -0.1548 + 5556TIP3 H138687 7.089 3.234 7.818 2.0505 -0.0116 1.1586 + 5556TIP3 H238688 7.093 3.299 7.954 -0.8996 -1.0713 1.8364 + 5557TIP3 OH238689 1.326 5.133 8.959 0.3987 0.4158 0.5622 + 5557TIP3 H138690 1.245 5.127 8.908 0.6367 0.5898 0.1611 + 5557TIP3 H238691 1.393 5.098 8.902 0.6076 0.2500 0.9041 + 5558TIP3 OH238692 3.613 5.010 9.198 -0.0524 0.3057 -0.1116 + 5558TIP3 H138693 3.675 4.937 9.204 -0.4756 -0.0986 -0.4951 + 5558TIP3 H238694 3.667 5.088 9.189 0.4113 0.0690 0.5893 + 5559TIP3 OH238695 1.470 0.909 0.806 -0.4736 -0.2777 -0.1171 + 5559TIP3 H138696 1.553 0.914 0.759 -1.0462 1.0362 -1.0843 + 5559TIP3 H238697 1.464 0.819 0.837 1.1573 -0.4698 -0.2926 + 5560TIP3 OH238698 1.102 5.108 8.830 0.7104 0.5347 -0.2819 + 5560TIP3 H138699 1.012 5.111 8.861 1.2624 3.0947 1.3869 + 5560TIP3 H238700 1.100 5.149 8.744 0.0766 -1.0696 -1.0765 + 5561TIP3 OH238701 4.351 2.419 0.195 -0.1908 0.8094 -0.0864 + 5561TIP3 H138702 4.396 2.347 0.151 -1.2253 0.3772 -0.4566 + 5561TIP3 H238703 4.287 2.376 0.252 -0.8483 1.4360 -0.3457 + 5562TIP3 OH238704 0.531 2.059 7.207 0.2467 0.3269 -0.4897 + 5562TIP3 H138705 0.538 2.131 7.271 0.4852 -1.0934 1.1690 + 5562TIP3 H238706 0.520 1.981 7.261 0.2088 -0.9249 -2.2353 + 5563TIP3 OH238707 4.086 1.086 8.114 0.3647 -0.3775 0.9609 + 5563TIP3 H138708 4.069 1.110 8.023 0.9281 -0.3643 0.8571 + 5563TIP3 H238709 4.095 1.170 8.160 -1.0539 -0.3654 1.2590 + 5564TIP3 OH238710 3.266 5.242 1.099 0.0321 0.3525 -0.7401 + 5564TIP3 H138711 3.212 5.197 1.164 1.2297 0.8549 0.6679 + 5564TIP3 H238712 3.302 5.171 1.045 2.3884 -0.5843 1.8306 + 5565TIP3 OH238713 0.157 7.142 2.433 -0.0538 0.5862 -0.4788 + 5565TIP3 H138714 0.196 7.220 2.396 2.7968 0.0829 1.1893 + 5565TIP3 H238715 0.209 7.070 2.398 -0.2284 -0.2459 0.9118 + 5566TIP3 OH238716 2.370 0.510 0.350 0.1112 -0.3052 0.0016 + 5566TIP3 H138717 2.334 0.425 0.373 -0.4010 0.3568 1.7651 + 5566TIP3 H238718 2.464 0.502 0.366 0.0677 -0.5327 0.1388 + 5567TIP3 OH238719 5.252 7.104 8.958 -0.3409 -0.2788 -0.4198 + 5567TIP3 H138720 5.240 7.050 8.880 0.6890 -1.2456 0.0686 + 5567TIP3 H238721 5.228 7.047 9.031 1.3273 -0.3049 0.1467 + 5568TIP3 OH238722 5.060 1.398 2.592 0.2844 -0.2029 -0.3285 + 5568TIP3 H138723 5.095 1.480 2.629 -0.7530 0.4910 -0.8525 + 5568TIP3 H238724 5.138 1.349 2.567 0.9381 0.4568 0.3391 + 5569TIP3 OH238725 4.697 6.699 1.567 -0.1073 -0.3334 -0.1039 + 5569TIP3 H138726 4.672 6.685 1.475 0.5827 -2.9741 0.0055 + 5569TIP3 H238727 4.782 6.742 1.562 -0.4496 0.3062 -0.6630 + 5570TIP3 OH238728 1.835 4.158 2.069 -0.3658 -0.0410 -0.0128 + 5570TIP3 H138729 1.843 4.137 2.162 1.6311 -0.2234 -0.1619 + 5570TIP3 H238730 1.767 4.099 2.036 -0.9076 -0.1617 1.2643 + 5571TIP3 OH238731 4.958 7.212 9.889 0.0783 -0.3933 -0.1088 + 5571TIP3 H138732 4.987 7.228 9.799 -0.2114 -1.3559 -0.3891 + 5571TIP3 H238733 4.919 7.125 9.886 3.6779 -2.2887 1.7654 + 5572TIP3 OH238734 4.398 5.884 0.436 0.2408 0.7766 -0.5435 + 5572TIP3 H138735 4.361 5.860 0.351 1.2582 -1.4700 -0.4203 + 5572TIP3 H238736 4.342 5.841 0.500 -0.2764 2.1185 -0.0579 + 5573TIP3 OH238737 2.889 2.360 8.922 -0.8611 -0.3046 -0.3480 + 5573TIP3 H138738 2.831 2.288 8.897 -0.5160 -1.1947 1.2622 + 5573TIP3 H238739 2.957 2.319 8.976 -1.0915 1.3121 1.2801 + 5574TIP3 OH238740 3.989 0.517 6.914 0.3633 -0.2676 -0.1259 + 5574TIP3 H138741 4.018 0.529 7.004 -0.4141 -0.4782 0.1592 + 5574TIP3 H238742 3.991 0.422 6.901 -1.9689 -0.4776 0.5329 + 5575TIP3 OH238743 6.903 0.889 8.756 -0.1840 0.3265 0.5751 + 5575TIP3 H138744 6.993 0.872 8.726 -0.0844 0.7356 0.6331 + 5575TIP3 H238745 6.848 0.835 8.700 -0.2645 3.2046 -2.4140 + 5576TIP3 OH238746 2.365 6.182 9.657 0.2858 -0.3229 0.0207 + 5576TIP3 H138747 2.298 6.128 9.697 0.4784 -0.4205 0.2171 + 5576TIP3 H238748 2.352 6.270 9.693 -0.5466 -0.0435 -0.9238 + 5577TIP3 OH238749 3.888 1.734 1.280 -0.3092 -0.3667 0.0012 + 5577TIP3 H138750 3.957 1.800 1.286 -0.3802 -0.4423 2.1546 + 5577TIP3 H238751 3.852 1.728 1.368 -1.0045 -2.5593 -0.3747 + 5578TIP3 OH238752 6.356 6.547 7.363 0.3820 0.4927 -0.2951 + 5578TIP3 H138753 6.417 6.604 7.316 1.2837 -0.1258 0.1048 + 5578TIP3 H238754 6.388 6.458 7.347 1.4032 0.2873 2.3732 + 5579TIP3 OH238755 1.255 6.136 0.088 0.2411 0.0043 -0.6200 + 5579TIP3 H138756 1.335 6.143 0.035 0.2138 2.5806 -0.4809 + 5579TIP3 H238757 1.184 6.138 0.025 0.2539 0.6366 -0.6210 + 5580TIP3 OH238758 2.527 2.195 2.438 0.4076 0.3535 0.0854 + 5580TIP3 H138759 2.488 2.140 2.505 0.3872 2.6510 2.0802 + 5580TIP3 H238760 2.558 2.273 2.485 -1.4560 3.0901 -2.7960 + 5581TIP3 OH238761 1.282 6.805 1.186 -0.2831 0.6232 -0.1106 + 5581TIP3 H138762 1.310 6.818 1.277 1.0554 1.0503 -0.5550 + 5581TIP3 H238763 1.360 6.826 1.134 0.0971 -2.8776 -1.2278 + 5582TIP3 OH238764 3.807 6.402 1.350 0.1075 -0.1238 -0.0435 + 5582TIP3 H138765 3.812 6.430 1.259 -0.0905 -2.6497 -0.8914 + 5582TIP3 H238766 3.713 6.389 1.366 0.3065 -2.1202 -0.3162 + 5583TIP3 OH238767 3.231 2.958 9.532 0.0486 0.0886 -0.0912 + 5583TIP3 H138768 3.321 2.942 9.504 0.7344 1.2727 1.3379 + 5583TIP3 H238769 3.180 2.893 9.483 1.4033 0.6373 -2.3927 + 5584TIP3 OH238770 1.660 1.002 1.693 0.0922 0.0485 0.5368 + 5584TIP3 H138771 1.738 1.055 1.706 1.9468 -2.6451 1.0456 + 5584TIP3 H238772 1.595 1.040 1.753 1.3283 1.6723 0.9101 + 5585TIP3 OH238773 7.132 0.041 7.732 -0.1586 0.2379 -0.5887 + 5585TIP3 H138774 7.106 0.115 7.676 -0.0261 1.1889 0.5489 + 5585TIP3 H238775 7.143 0.081 7.818 0.3166 -1.0636 -0.0372 + 5586TIP3 OH238776 1.876 1.478 1.442 -0.7173 0.3905 -0.3611 + 5586TIP3 H138777 1.814 1.539 1.402 -3.1069 0.8345 3.5134 + 5586TIP3 H238778 1.947 1.533 1.475 0.5400 0.1734 -2.5206 + 5587TIP3 OH238779 2.372 1.981 9.987 -0.0693 0.0922 -1.0113 + 5587TIP3 H138780 2.440 1.964 10.051 0.7972 -0.8804 -2.1379 + 5587TIP3 H238781 2.404 2.055 9.936 -0.4470 0.4396 -0.7513 + 5588TIP3 OH238782 2.602 4.560 9.938 -0.2096 0.3641 0.0295 + 5588TIP3 H138783 2.645 4.644 9.954 0.5567 -0.0641 0.2303 + 5588TIP3 H238784 2.586 4.559 9.844 1.7115 -0.1677 -0.3266 + 5589TIP3 OH238785 2.758 4.959 2.335 0.2328 -0.2622 -0.5442 + 5589TIP3 H138786 2.797 4.921 2.256 0.1969 -0.0100 -0.6845 + 5589TIP3 H238787 2.822 5.024 2.365 -1.0498 1.8844 -2.1085 + 5590TIP3 OH238788 0.824 6.224 1.713 -0.2461 -0.0334 0.1790 + 5590TIP3 H138789 0.840 6.179 1.630 -1.5790 -1.3846 0.6048 + 5590TIP3 H238790 0.879 6.177 1.776 -0.9187 -0.4809 0.4478 + 5591TIP3 OH238791 6.750 1.214 8.385 0.1879 -0.1560 -0.2993 + 5591TIP3 H138792 6.781 1.137 8.337 -3.2945 -1.4417 -0.7951 + 5591TIP3 H238793 6.690 1.179 8.450 0.3143 2.0350 1.0941 + 5592TIP3 OH238794 3.352 7.501 1.483 0.5433 0.0562 -0.0771 + 5592TIP3 H138795 3.310 7.587 1.490 0.6600 0.2323 -1.3161 + 5592TIP3 H238796 3.296 7.452 1.422 1.1077 -0.3496 -0.2776 + 5593TIP3 OH238797 0.500 4.020 2.108 0.9588 -0.3717 -0.4985 + 5593TIP3 H138798 0.477 3.937 2.149 0.7871 1.1467 2.8247 + 5593TIP3 H238799 0.592 4.033 2.130 1.2472 -0.0396 -1.7828 + 5594TIP3 OH238800 3.139 6.033 8.874 0.2115 0.0231 -0.5348 + 5594TIP3 H138801 3.160 6.124 8.855 -1.3575 0.5745 0.1561 + 5594TIP3 H238802 3.131 5.991 8.788 -0.8454 1.0001 -0.9384 + 5595TIP3 OH238803 4.448 7.017 2.183 -0.2185 0.0473 -0.6571 + 5595TIP3 H138804 4.415 6.928 2.171 1.7865 -1.0216 0.9978 + 5595TIP3 H238805 4.369 7.072 2.185 -1.4946 -1.6344 -1.9200 + 5596TIP3 OH238806 2.104 3.802 0.023 0.1524 0.2342 -0.6871 + 5596TIP3 H138807 2.189 3.773 0.055 -0.7388 -3.2583 -1.0419 + 5596TIP3 H238808 2.051 3.815 0.101 0.1793 -0.5507 -0.5354 + 5597TIP3 OH238809 1.371 5.217 8.660 -0.1877 -0.2374 -0.0400 + 5597TIP3 H138810 1.410 5.238 8.745 0.2777 0.0612 -0.3199 + 5597TIP3 H238811 1.400 5.127 8.642 0.2239 -0.0845 -0.1585 + 5598TIP3 OH238812 1.796 2.724 8.505 0.0121 0.3199 -0.6151 + 5598TIP3 H138813 1.822 2.797 8.562 1.3140 1.0237 -2.0197 + 5598TIP3 H238814 1.879 2.688 8.475 -0.6261 0.3914 -2.5513 + 5599TIP3 OH238815 6.573 5.247 8.263 0.7751 -0.5824 0.0792 + 5599TIP3 H138816 6.519 5.222 8.339 1.0824 0.9379 0.8359 + 5599TIP3 H238817 6.510 5.277 8.198 0.5745 -0.7899 0.1742 + 5600TIP3 OH238818 5.453 6.825 8.118 0.1471 -0.0338 0.1639 + 5600TIP3 H138819 5.360 6.844 8.112 -0.3632 -2.1771 0.5604 + 5600TIP3 H238820 5.463 6.778 8.200 1.9437 1.8344 1.1221 + 5601TIP3 OH238821 5.180 6.739 2.243 -0.4151 0.3580 0.0860 + 5601TIP3 H138822 5.108 6.676 2.235 -0.2737 0.2229 -0.1214 + 5601TIP3 H238823 5.257 6.686 2.262 0.1412 0.2180 -2.2033 + 5602TIP3 OH238824 6.950 7.287 2.437 -0.0982 0.2235 -0.1089 + 5602TIP3 H138825 7.033 7.304 2.391 0.0595 0.0435 0.1071 + 5602TIP3 H238826 6.938 7.363 2.494 0.1612 0.0277 0.2097 + 5603TIP3 OH238827 7.351 2.441 6.665 0.8498 0.6449 -0.2515 + 5603TIP3 H138828 7.386 2.530 6.667 -0.6776 1.3588 -1.8526 + 5603TIP3 H238829 7.399 2.398 6.594 1.3888 0.2687 0.3350 + 5604TIP3 OH238830 4.019 1.717 9.731 -0.3576 -0.5739 -0.4638 + 5604TIP3 H138831 4.077 1.680 9.798 0.0860 -0.3242 -0.7115 + 5604TIP3 H238832 4.074 1.729 9.654 -0.6932 -0.1699 -0.6464 + 5605TIP3 OH238833 1.168 2.535 9.463 -0.0168 0.4763 -0.1084 + 5605TIP3 H138834 1.168 2.621 9.420 0.9008 -0.4296 -2.0716 + 5605TIP3 H238835 1.226 2.482 9.408 -0.5681 -1.4013 1.0547 + 5606TIP3 OH238836 1.007 3.238 1.557 -0.6112 0.9895 0.5032 + 5606TIP3 H138837 0.990 3.324 1.595 -0.9199 -0.2598 3.4905 + 5606TIP3 H238838 1.097 3.217 1.584 -1.0069 -0.1421 1.0104 + 5607TIP3 OH238839 0.397 6.202 1.698 0.5985 0.4798 -0.4771 + 5607TIP3 H138840 0.448 6.208 1.617 0.0531 -1.0823 -0.9630 + 5607TIP3 H238841 0.313 6.166 1.671 0.4609 -0.2170 0.8121 + 5608TIP3 OH238842 6.942 1.400 0.546 -0.3294 0.4404 0.1900 + 5608TIP3 H138843 6.978 1.458 0.479 -0.4923 1.0422 0.6130 + 5608TIP3 H238844 6.920 1.459 0.618 1.4800 -0.3655 1.4809 + 5609TIP3 OH238845 4.008 0.796 8.726 0.1239 -0.0586 -0.1471 + 5609TIP3 H138846 3.956 0.740 8.669 -2.8157 2.5055 -0.2089 + 5609TIP3 H238847 4.014 0.747 8.809 -0.6580 -1.2824 -0.7799 + 5610TIP3 OH238848 4.491 2.895 9.002 -0.1029 0.9699 0.1863 + 5610TIP3 H138849 4.433 2.951 9.052 1.6096 0.2858 3.1886 + 5610TIP3 H238850 4.450 2.808 9.006 -0.9394 1.2589 -1.3719 + 5611TIP3 OH238851 5.368 3.964 7.845 -0.3980 -0.7926 -0.5751 + 5611TIP3 H138852 5.454 3.954 7.806 0.0584 -1.3419 0.5360 + 5611TIP3 H238853 5.344 3.876 7.873 -1.5462 -0.7347 -1.3068 + 5612TIP3 OH238854 1.835 2.994 8.380 -0.1648 -0.4272 0.5298 + 5612TIP3 H138855 1.768 3.037 8.327 -1.6662 -0.7247 2.0878 + 5612TIP3 H238856 1.847 2.909 8.338 0.5539 0.2978 -0.7822 + 5613TIP3 OH238857 4.000 6.872 9.002 -0.5412 -0.1330 -0.3336 + 5613TIP3 H138858 3.909 6.857 9.028 -1.0789 0.1399 -1.9467 + 5613TIP3 H238859 4.010 6.967 9.003 0.3242 -0.1899 1.6382 + 5614TIP3 OH238860 3.788 2.481 9.079 -0.2855 0.4870 -0.1519 + 5614TIP3 H138861 3.798 2.395 9.037 -2.3912 0.1274 -0.0346 + 5614TIP3 H238862 3.861 2.533 9.045 -0.4168 -0.5883 -2.2307 + 5615TIP3 OH238863 7.474 4.449 0.049 -0.1119 -0.0110 -0.3146 + 5615TIP3 H138864 7.436 4.536 0.056 0.3622 0.1543 0.3006 + 5615TIP3 H238865 7.453 4.407 0.133 -0.5262 -0.5764 -0.6837 + 5616TIP3 OH238866 1.239 2.411 0.152 0.3644 0.2086 0.8102 + 5616TIP3 H138867 1.143 2.408 0.152 0.3695 -0.1072 0.3055 + 5616TIP3 H238868 1.260 2.502 0.133 0.1533 -0.1714 -1.4461 + 5617TIP3 OH238869 5.966 4.360 0.256 0.7822 -0.1182 0.0226 + 5617TIP3 H138870 5.972 4.452 0.282 3.0750 -0.2004 0.0037 + 5617TIP3 H238871 6.005 4.312 0.329 -0.7288 -1.1598 0.1997 + 5618TIP3 OH238872 5.829 2.881 8.988 0.2636 0.4289 0.5917 + 5618TIP3 H138873 5.912 2.865 8.942 0.1416 0.1580 0.4659 + 5618TIP3 H238874 5.767 2.903 8.919 0.0421 -0.1298 0.6063 + 5619TIP3 OH238875 3.622 4.324 0.212 -0.1679 0.3837 0.2137 + 5619TIP3 H138876 3.569 4.343 0.135 -0.3417 -1.1914 -0.0871 + 5619TIP3 H238877 3.560 4.295 0.278 -0.1148 2.4658 1.2655 + 5620TIP3 OH238878 5.787 3.589 7.201 -0.5086 0.0463 0.1817 + 5620TIP3 H138879 5.821 3.651 7.136 0.4776 0.5879 1.1787 + 5620TIP3 H238880 5.695 3.579 7.179 -0.6535 1.7515 -0.1078 + 5621TIP3 OH238881 6.754 6.255 8.598 -0.0617 -0.4793 0.1328 + 5621TIP3 H138882 6.738 6.310 8.521 2.2191 0.5341 0.3088 + 5621TIP3 H238883 6.804 6.181 8.564 0.2961 -0.4170 0.5187 + 5622TIP3 OH238884 0.859 3.759 0.225 -0.7814 -0.2059 0.2832 + 5622TIP3 H138885 0.770 3.787 0.205 -0.6374 0.9959 1.2115 + 5622TIP3 H238886 0.886 3.814 0.299 1.4978 1.0800 -1.3517 + 5623TIP3 OH238887 7.254 4.143 2.400 -0.1053 0.2775 -0.4578 + 5623TIP3 H138888 7.182 4.202 2.421 -2.0735 -1.9861 -0.4005 + 5623TIP3 H238889 7.290 4.117 2.485 0.4782 1.0031 -0.4697 + 5624TIP3 OH238890 5.384 2.539 0.041 0.3572 0.0929 0.3669 + 5624TIP3 H138891 5.425 2.457 0.013 -0.1561 0.0495 -0.3029 + 5624TIP3 H238892 5.448 2.606 0.021 -0.5093 0.2276 -2.2982 + 5625TIP3 OH238893 4.895 6.834 2.557 -0.2954 -0.1722 0.2243 + 5625TIP3 H138894 4.949 6.756 2.542 -0.3937 -0.2709 0.3792 + 5625TIP3 H238895 4.941 6.882 2.625 0.4698 0.5794 -0.7867 + 5626TIP3 OH238896 1.308 3.610 3.192 0.1011 0.6736 0.1177 + 5626TIP3 H138897 1.348 3.524 3.186 -0.6533 0.3456 -0.5045 + 5626TIP3 H238898 1.359 3.657 3.258 0.5377 -0.2359 0.4356 + 5627TIP3 OH238899 0.404 4.915 7.513 0.3294 -0.1058 0.4108 + 5627TIP3 H138900 0.406 4.995 7.461 -1.1647 -0.8702 -0.9177 + 5627TIP3 H238901 0.422 4.845 7.449 -0.8026 -1.0212 1.0578 + 5628TIP3 OH238902 6.982 1.297 6.642 0.3578 0.2486 0.3260 + 5628TIP3 H138903 7.009 1.209 6.666 -1.7541 -0.9765 -1.3963 + 5628TIP3 H238904 6.903 1.284 6.589 1.8177 2.9128 -2.8636 + 5629TIP3 OH238905 7.583 6.171 8.327 0.0807 -0.1137 0.4568 + 5629TIP3 H138906 7.494 6.173 8.290 -0.6738 0.7154 2.1697 + 5629TIP3 H238907 7.641 6.177 8.251 -1.3661 0.7000 -0.6398 + 5630TIP3 OH238908 4.060 4.005 2.020 0.5694 0.0764 -0.5075 + 5630TIP3 H138909 3.974 3.965 2.034 0.0969 1.0194 -0.6233 + 5630TIP3 H238910 4.120 3.931 2.011 0.0263 -0.5901 1.1052 + 5631TIP3 OH238911 3.257 3.679 7.370 0.2628 0.4933 1.2304 + 5631TIP3 H138912 3.337 3.699 7.322 -0.6240 0.8489 -0.1871 + 5631TIP3 H238913 3.191 3.735 7.330 -1.4856 -2.3174 -0.1985 + 5632TIP3 OH238914 1.755 7.311 7.401 -0.5213 0.3965 0.3806 + 5632TIP3 H138915 1.683 7.248 7.393 -0.3870 0.0281 1.9013 + 5632TIP3 H238916 1.712 7.396 7.393 -0.9315 0.1554 -0.0665 + 5633TIP3 OH238917 0.580 6.119 0.681 -0.5300 -0.4341 -0.1564 + 5633TIP3 H138918 0.499 6.140 0.635 -0.7470 0.1360 0.4616 + 5633TIP3 H238919 0.598 6.028 0.658 -0.1140 0.1025 -2.0995 + 5634TIP3 OH238920 1.667 3.670 0.887 -0.0726 0.2353 -0.0936 + 5634TIP3 H138921 1.701 3.670 0.977 -0.5465 -1.0351 0.1040 + 5634TIP3 H238922 1.586 3.621 0.892 0.2318 -0.4346 -1.3406 + 5635TIP3 OH238923 3.043 4.830 8.553 0.0361 -0.0795 0.6959 + 5635TIP3 H138924 3.108 4.898 8.538 0.1931 -0.3225 0.2835 + 5635TIP3 H238925 3.024 4.794 8.467 -1.3054 0.5930 0.6764 + 5636TIP3 OH238926 0.951 2.430 9.223 0.8533 -0.7288 0.2984 + 5636TIP3 H138927 0.909 2.355 9.183 1.0881 -0.3911 -0.6030 + 5636TIP3 H238928 1.042 2.403 9.236 1.2174 -0.2285 -1.0727 + 5637TIP3 OH238929 2.460 2.390 7.337 -0.5781 -0.2061 0.2381 + 5637TIP3 H138930 2.532 2.391 7.401 -1.2043 -0.1513 0.9590 + 5637TIP3 H238931 2.408 2.467 7.359 0.1536 0.8379 -1.4867 + 5638TIP3 OH238932 4.047 5.183 0.306 -0.0973 0.5884 0.1209 + 5638TIP3 H138933 4.103 5.160 0.232 -1.9421 0.3037 -1.2653 + 5638TIP3 H238934 4.084 5.135 0.380 1.3609 0.2755 -0.7686 + 5639TIP3 OH238935 4.162 5.817 2.202 0.0539 -0.0682 -0.5494 + 5639TIP3 H138936 4.177 5.801 2.108 0.8625 -1.3857 -0.2156 + 5639TIP3 H238937 4.120 5.737 2.233 0.2312 0.1725 0.3179 + 5640TIP3 OH238938 4.187 6.576 1.528 0.6725 -0.6174 -0.6086 + 5640TIP3 H138939 4.103 6.620 1.540 -0.4097 -2.2112 -1.8683 + 5640TIP3 H238940 4.223 6.567 1.616 -0.6657 -0.2802 -0.0102 + 5641TIP3 OH238941 7.584 7.160 8.730 -0.3175 -0.7135 0.0654 + 5641TIP3 H138942 7.519 7.106 8.774 -0.3811 -0.1515 0.6683 + 5641TIP3 H238943 7.666 7.141 8.775 -0.5205 0.4560 0.9973 + 5642TIP3 OH238944 5.621 0.167 7.364 -0.2410 -0.3605 -0.3187 + 5642TIP3 H138945 5.637 0.258 7.390 2.8601 -1.0836 0.7685 + 5642TIP3 H238946 5.678 0.154 7.288 1.6452 -2.1120 1.2995 + 5643TIP3 OH238947 3.306 1.377 2.931 -0.4503 -0.0035 -0.0229 + 5643TIP3 H138948 3.330 1.286 2.915 -0.9127 0.0706 -1.3331 + 5643TIP3 H238949 3.299 1.385 3.026 0.5421 -1.0752 0.1498 + 5644TIP3 OH238950 4.881 4.649 2.566 0.2075 -0.0345 -0.0119 + 5644TIP3 H138951 4.867 4.702 2.488 -0.4079 -0.3423 -0.1099 + 5644TIP3 H238952 4.795 4.642 2.607 0.1718 -1.3801 -0.2710 + 5645TIP3 OH238953 2.685 4.976 1.969 0.6550 -0.4851 0.0373 + 5645TIP3 H138954 2.705 4.945 1.881 -2.6123 0.7743 -1.3345 + 5645TIP3 H238955 2.632 4.907 2.008 -0.6835 0.2930 -0.3267 + 5646TIP3 OH238956 2.182 4.492 1.173 -0.2197 0.0917 -0.0889 + 5646TIP3 H138957 2.239 4.527 1.242 2.0428 -1.9569 -0.7753 + 5646TIP3 H238958 2.125 4.430 1.218 0.9362 -0.9004 0.0567 + 5647TIP3 OH238959 7.287 6.700 1.736 0.3919 -0.1983 -0.8423 + 5647TIP3 H138960 7.325 6.769 1.791 0.0313 0.3064 -1.2175 + 5647TIP3 H238961 7.358 6.637 1.724 0.8952 0.3772 -0.9486 + 5648TIP3 OH238962 5.574 5.102 8.102 0.0437 -0.3824 -0.0810 + 5648TIP3 H138963 5.635 5.145 8.161 -0.8215 1.4472 -0.4584 + 5648TIP3 H238964 5.508 5.064 8.159 -0.0073 0.1224 0.1984 + 5649TIP3 OH238965 4.112 4.319 2.622 -0.0088 0.0771 -0.9107 + 5649TIP3 H138966 4.205 4.340 2.632 0.5507 -1.6228 -1.9551 + 5649TIP3 H238967 4.067 4.374 2.686 1.8259 0.1949 0.3507 + 5650TIP3 OH238968 1.612 5.915 9.711 0.3133 0.3145 0.1967 + 5650TIP3 H138969 1.648 6.003 9.724 -0.1624 0.8901 -1.9385 + 5650TIP3 H238970 1.689 5.858 9.705 0.6200 0.5049 1.7782 + 5651TIP3 OH238971 5.006 6.269 2.293 -0.4402 -0.3000 0.4252 + 5651TIP3 H138972 5.023 6.213 2.368 -1.5605 -1.8439 -0.4323 + 5651TIP3 H238973 5.012 6.211 2.217 -1.6964 0.7224 -0.4954 + 5652TIP3 OH238974 1.030 1.503 1.178 -0.3513 0.3830 0.3047 + 5652TIP3 H138975 1.025 1.514 1.083 -1.6523 0.8161 0.3995 + 5652TIP3 H238976 1.036 1.408 1.191 1.2601 0.3748 -0.2266 + 5653TIP3 OH238977 1.816 2.609 2.957 0.5217 0.2181 -0.3724 + 5653TIP3 H138978 1.819 2.543 3.026 0.2149 -0.0376 -0.6008 + 5653TIP3 H238979 1.873 2.574 2.888 0.5426 0.3045 -0.3990 + 5654TIP3 OH238980 2.353 6.334 2.454 0.6210 0.4392 -0.2380 + 5654TIP3 H138981 2.422 6.351 2.519 -0.5344 1.3383 0.8004 + 5654TIP3 H238982 2.326 6.244 2.472 0.7912 0.4474 0.0814 + 5655TIP3 OH238983 1.400 4.813 8.910 -0.4630 0.2822 -0.7616 + 5655TIP3 H138984 1.407 4.798 9.004 -1.2886 0.1625 -0.7122 + 5655TIP3 H238985 1.349 4.739 8.878 0.5284 -0.1230 -1.4428 + 5656TIP3 OH238986 3.619 5.155 0.574 0.2103 -0.1328 0.2698 + 5656TIP3 H138987 3.664 5.207 0.641 -1.6576 0.9822 0.7695 + 5656TIP3 H238988 3.595 5.219 0.507 -0.3051 -0.7426 -0.1339 + 5657TIP3 OH238989 3.561 3.504 7.845 0.6189 0.5313 0.1221 + 5657TIP3 H138990 3.510 3.483 7.924 0.1293 -1.6610 -0.7035 + 5657TIP3 H238991 3.540 3.434 7.783 2.2167 1.3123 -1.4060 + 5658TIP3 OH238992 5.796 4.173 7.804 -0.1328 0.3972 0.0310 + 5658TIP3 H138993 5.732 4.193 7.872 1.0364 0.2495 1.2187 + 5658TIP3 H238994 5.818 4.259 7.766 0.6213 0.7235 1.1706 + 5659TIP3 OH238995 6.228 1.636 8.692 0.0249 -0.8383 0.0404 + 5659TIP3 H138996 6.251 1.592 8.610 -1.8771 -0.5561 -0.6868 + 5659TIP3 H238997 6.239 1.568 8.759 1.3821 -1.1373 -0.4501 + 5660TIP3 OH238998 1.324 5.322 1.243 0.0568 0.1006 -0.1037 + 5660TIP3 H138999 1.338 5.243 1.296 0.6828 0.1870 -0.1309 + 5660TIP3 H239000 1.313 5.289 1.154 -0.4582 -0.0083 -0.0011 + 5661TIP3 OH239001 1.398 4.781 9.345 0.1131 0.6405 0.2608 + 5661TIP3 H139002 1.373 4.854 9.290 -0.3220 1.3412 1.3667 + 5661TIP3 H239003 1.342 4.708 9.316 -0.3404 1.0885 0.0042 + 5662TIP3 OH239004 7.049 7.330 1.281 -0.0989 0.7923 -0.2744 + 5662TIP3 H139005 6.974 7.280 1.248 0.0701 0.2556 0.1285 + 5662TIP3 H239006 7.118 7.264 1.294 0.8672 1.4325 -1.7896 + 5663TIP3 OH239007 1.773 4.829 8.939 0.4892 -0.5743 0.1251 + 5663TIP3 H139008 1.768 4.736 8.921 -2.6149 -0.7335 1.1670 + 5663TIP3 H239009 1.786 4.834 9.034 -0.1082 0.0187 0.1843 + 5664TIP3 OH239010 3.596 3.757 8.667 0.2592 0.6350 0.3965 + 5664TIP3 H139011 3.689 3.766 8.689 0.3969 -1.2803 0.7648 + 5664TIP3 H239012 3.565 3.685 8.723 -1.3320 0.9156 -0.0762 + 5665TIP3 OH239013 1.807 1.892 0.624 0.5577 0.4758 0.3196 + 5665TIP3 H139014 1.809 1.802 0.591 -1.7683 -0.4013 2.2912 + 5665TIP3 H239015 1.724 1.927 0.591 -0.3738 0.5685 2.5640 + 5666TIP3 OH239016 3.331 2.645 9.341 0.3262 -0.2871 -0.6412 + 5666TIP3 H139017 3.376 2.706 9.399 1.5994 1.5213 -3.2843 + 5666TIP3 H239018 3.238 2.662 9.355 0.5771 -0.0472 0.9303 + 5667TIP3 OH239019 2.756 3.734 9.217 -0.2053 0.4889 -0.1390 + 5667TIP3 H139020 2.756 3.786 9.298 0.0117 1.7837 -0.9419 + 5667TIP3 H239021 2.669 3.748 9.180 -0.7864 -1.1982 0.5247 + 5668TIP3 OH239022 1.520 2.744 2.210 -0.1064 0.1338 0.4549 + 5668TIP3 H139023 1.591 2.803 2.234 0.1938 -0.3694 0.8406 + 5668TIP3 H239024 1.442 2.782 2.250 -0.6840 2.3686 -2.4540 + 5669TIP3 OH239025 2.169 3.916 2.031 0.1974 0.2253 0.1491 + 5669TIP3 H139026 2.114 3.846 2.067 -0.6647 0.3552 -0.8558 + 5669TIP3 H239027 2.170 3.983 2.098 0.0293 -0.2490 0.6345 + 5670TIP3 OH239028 4.508 5.011 7.252 0.0530 -0.1725 -0.1152 + 5670TIP3 H139029 4.542 5.019 7.162 -2.6074 -0.9621 -1.2858 + 5670TIP3 H239030 4.435 5.072 7.256 1.1135 1.0725 2.1277 + 5671TIP3 OH239031 1.955 4.521 6.744 -0.3451 -0.7352 -0.4235 + 5671TIP3 H139032 1.919 4.458 6.682 -0.3598 -1.4690 0.3086 + 5671TIP3 H239033 1.879 4.559 6.787 -0.4003 0.7179 -1.7180 + 5672TIP3 OH239034 1.651 1.186 2.906 -0.3244 -0.4971 0.3450 + 5672TIP3 H139035 1.563 1.152 2.922 -0.3868 -1.2063 -1.2881 + 5672TIP3 H239036 1.704 1.148 2.976 -1.2117 -0.4027 1.0988 + 5673TIP3 OH239037 7.104 0.494 2.951 -0.1644 0.4881 -0.7819 + 5673TIP3 H139038 7.107 0.465 3.042 1.5248 0.9627 -0.6473 + 5673TIP3 H239039 7.026 0.452 2.914 -1.6106 1.2682 1.1959 + 5674TIP3 OH239040 3.223 4.414 1.855 0.0477 -0.0294 -0.2844 + 5674TIP3 H139041 3.275 4.465 1.793 1.3925 -1.0514 -0.0427 + 5674TIP3 H239042 3.196 4.478 1.921 1.6257 0.4088 -0.0192 + 5675TIP3 OH239043 6.400 2.450 0.600 0.0211 -0.2089 0.2406 + 5675TIP3 H139044 6.394 2.423 0.692 0.2021 -0.6012 0.1395 + 5675TIP3 H239045 6.424 2.542 0.603 0.1307 -0.2480 0.5869 + 5676TIP3 OH239046 7.113 5.646 3.029 0.5202 0.0503 -0.2842 + 5676TIP3 H139047 7.024 5.611 3.022 -0.5778 2.7168 -1.0377 + 5676TIP3 H239048 7.162 5.578 3.075 -1.5371 -2.1130 -1.0777 + 5677TIP3 OH239049 3.672 5.345 0.064 -0.2815 0.2440 -0.4807 + 5677TIP3 H139050 3.708 5.299 0.140 0.1148 0.9728 -0.2125 + 5677TIP3 H239051 3.577 5.334 0.072 -0.1425 -1.8879 -1.3151 + 5678TIP3 OH239052 2.578 5.468 1.525 -0.3045 -1.0358 0.2698 + 5678TIP3 H139053 2.581 5.524 1.447 1.3710 0.0713 1.0494 + 5678TIP3 H239054 2.645 5.401 1.509 -0.5668 -1.3325 0.3962 + 5679TIP3 OH239055 3.927 3.608 1.341 0.2682 0.4112 -0.0591 + 5679TIP3 H139056 3.921 3.703 1.352 -1.1333 0.1571 1.7800 + 5679TIP3 H239057 3.975 3.578 1.417 -0.9195 -0.5224 0.3342 + 5680TIP3 OH239058 1.577 7.288 1.277 0.0582 0.0842 0.1192 + 5680TIP3 H139059 1.659 7.321 1.241 0.1576 0.8692 1.0318 + 5680TIP3 H239060 1.517 7.362 1.273 -0.4062 -0.2874 0.0809 + 5681TIP3 OH239061 3.456 1.287 7.629 -0.2434 -0.2549 -0.2524 + 5681TIP3 H139062 3.485 1.311 7.717 -1.6539 1.7225 -0.2546 + 5681TIP3 H239063 3.459 1.191 7.628 -1.6408 -0.4263 2.4883 + 5682TIP3 OH239064 5.133 6.238 9.452 -0.2677 -0.2498 0.0094 + 5682TIP3 H139065 5.154 6.144 9.451 -1.3855 -0.5091 -0.6260 + 5682TIP3 H239066 5.087 6.251 9.535 -0.9232 -0.4621 -0.3141 + 5683TIP3 OH239067 5.179 0.283 2.661 -0.3964 -0.4350 0.1782 + 5683TIP3 H139068 5.130 0.209 2.626 0.2402 0.1323 -2.1230 + 5683TIP3 H239069 5.241 0.244 2.723 0.4942 -2.0219 -1.5661 + 5684TIP3 OH239070 1.181 5.959 8.570 -0.6841 0.4702 -0.5624 + 5684TIP3 H139071 1.240 6.033 8.556 0.0667 -0.2079 -1.1598 + 5684TIP3 H239072 1.097 5.988 8.535 -0.7455 1.4873 0.3819 + 5685TIP3 OH239073 7.376 5.710 1.947 -0.7316 -0.5775 -0.3138 + 5685TIP3 H139074 7.403 5.762 1.871 0.2209 0.1205 0.4678 + 5685TIP3 H239075 7.331 5.772 2.003 -0.8063 -0.9202 0.0079 + 5686TIP3 OH239076 0.971 3.277 8.375 -0.0423 0.5318 0.2495 + 5686TIP3 H139077 0.979 3.269 8.470 0.6033 -0.2225 0.1382 + 5686TIP3 H239078 0.880 3.306 8.361 -0.0449 0.9697 1.1014 + 5687TIP3 OH239079 1.415 1.440 0.908 -0.0176 -0.6293 0.1561 + 5687TIP3 H139080 1.484 1.453 0.843 -0.7624 1.4129 -0.2951 + 5687TIP3 H239081 1.396 1.346 0.904 1.7987 -1.0142 -0.6274 + 5688TIP3 OH239082 2.882 4.613 1.180 -0.0041 -0.1820 0.2113 + 5688TIP3 H139083 2.969 4.589 1.148 2.1794 2.8434 3.1953 + 5688TIP3 H239084 2.852 4.537 1.230 1.0056 -1.1749 -0.6582 + 5689TIP3 OH239085 2.596 4.818 0.457 -0.0534 -0.1319 0.0088 + 5689TIP3 H139086 2.565 4.737 0.416 0.8656 0.6044 -2.2650 + 5689TIP3 H239087 2.578 4.806 0.550 -0.4194 -2.7259 -0.3337 + 5690TIP3 OH239088 3.886 6.799 1.766 -0.1007 0.2466 0.2259 + 5690TIP3 H139089 3.818 6.752 1.717 -0.0952 -0.7284 1.1274 + 5690TIP3 H239090 3.900 6.880 1.716 1.0809 -1.4141 -2.3347 + 5691TIP3 OH239091 3.564 7.023 1.606 0.2463 -0.0745 -0.1778 + 5691TIP3 H139092 3.512 6.948 1.636 1.0125 -0.2618 0.7668 + 5691TIP3 H239093 3.513 7.100 1.631 -0.0751 -0.2640 -0.2417 + 5692TIP3 OH239094 1.593 2.442 9.801 -0.1136 -0.0694 0.8579 + 5692TIP3 H139095 1.616 2.511 9.738 0.4778 -0.7428 0.3238 + 5692TIP3 H239096 1.507 2.412 9.771 0.3575 -0.6876 0.0894 + 5693TIP3 OH239097 0.286 6.936 0.425 -0.2734 0.2518 -0.0842 + 5693TIP3 H139098 0.304 7.028 0.445 -2.6586 0.6602 0.5104 + 5693TIP3 H239099 0.321 6.888 0.500 -0.1600 0.8091 0.2268 + 5694TIP3 OH239100 2.710 1.026 6.597 0.1256 -0.3229 0.1023 + 5694TIP3 H139101 2.716 1.102 6.540 0.8510 -0.5509 -0.1315 + 5694TIP3 H239102 2.799 0.991 6.602 0.1542 -0.1289 1.6248 + 5695TIP3 OH239103 3.473 4.105 0.385 -0.7420 -0.2424 0.2936 + 5695TIP3 H139104 3.433 4.080 0.468 -2.1667 1.9963 0.3730 + 5695TIP3 H239105 3.402 4.147 0.337 0.5064 0.0814 -1.3535 + 5696TIP3 OH239106 1.045 1.458 9.127 -0.0039 0.8024 0.4897 + 5696TIP3 H139107 1.067 1.400 9.200 1.3741 -2.7245 -2.4197 + 5696TIP3 H239108 1.019 1.399 9.056 -1.6698 4.0058 -1.8254 + 5697TIP3 OH239109 2.909 0.045 8.521 -0.3160 0.2234 0.1875 + 5697TIP3 H139110 2.860 -0.033 8.492 1.2704 -1.1553 1.0354 + 5697TIP3 H239111 2.847 0.117 8.510 -0.8618 -0.6003 -3.5987 + 5698TIP3 OH239112 6.406 7.172 3.681 0.6289 0.0664 -0.4184 + 5698TIP3 H139113 6.403 7.204 3.591 -0.0193 -1.2857 -0.9039 + 5698TIP3 H239114 6.497 7.149 3.695 0.4355 -1.4874 -1.4168 + 5699TIP3 OH239115 2.509 2.539 2.767 -0.3162 -0.6166 -0.2543 + 5699TIP3 H139116 2.546 2.507 2.685 0.3663 1.1628 -0.6846 + 5699TIP3 H239117 2.578 2.592 2.806 -1.2522 0.0260 0.5979 + 5700TIP3 OH239118 0.564 2.643 8.348 0.4948 0.3514 0.2207 + 5700TIP3 H139119 0.470 2.656 8.366 0.0315 3.5262 -3.3801 + 5700TIP3 H239120 0.566 2.589 8.269 1.5829 1.7154 -0.7250 + 5701TIP3 OH239121 4.281 3.135 0.727 -0.2328 -0.4836 -0.5490 + 5701TIP3 H139122 4.322 3.146 0.642 -0.4123 0.0689 -0.5696 + 5701TIP3 H239123 4.226 3.213 0.738 -0.5715 -0.7735 -0.1323 + 5702TIP3 OH239124 1.623 4.930 1.525 0.5612 -0.7896 0.2262 + 5702TIP3 H139125 1.668 5.006 1.489 -1.6612 1.7346 2.3667 + 5702TIP3 H239126 1.553 4.912 1.462 0.9443 -0.9612 -0.1618 + 5703TIP3 OH239127 2.594 1.523 2.161 -0.0327 0.3306 -0.9453 + 5703TIP3 H139128 2.586 1.601 2.216 2.8777 -0.5839 0.9907 + 5703TIP3 H239129 2.584 1.449 2.221 0.5330 -0.7600 -2.1386 + 5704TIP3 OH239130 7.209 6.876 1.547 -0.3310 0.5947 0.2211 + 5704TIP3 H139131 7.216 6.782 1.562 -0.2671 0.6451 0.5042 + 5704TIP3 H239132 7.246 6.916 1.625 -1.1436 0.8592 0.4742 + 5705TIP3 OH239133 6.424 3.325 7.157 0.2042 0.1178 0.5804 + 5705TIP3 H139134 6.457 3.400 7.207 -1.2685 1.0488 0.2210 + 5705TIP3 H239135 6.351 3.292 7.209 -0.0737 -0.1610 0.0213 + 5706TIP3 OH239136 4.636 1.673 0.910 0.0641 0.0276 -0.1193 + 5706TIP3 H139137 4.556 1.696 0.959 2.3494 2.3470 2.9588 + 5706TIP3 H239138 4.659 1.586 0.943 0.1713 0.4638 1.0085 + 5707TIP3 OH239139 4.494 3.064 7.565 0.1760 -0.1107 -0.5246 + 5707TIP3 H139140 4.585 3.085 7.587 -0.3635 3.2572 -1.0190 + 5707TIP3 H239141 4.442 3.108 7.632 -1.1564 1.5414 -2.5317 + 5708TIP3 OH239142 7.081 0.220 8.990 0.3706 0.3842 -0.0059 + 5708TIP3 H139143 7.106 0.131 9.015 -1.6303 -0.8967 -2.1072 + 5708TIP3 H239144 7.002 0.238 9.041 0.0540 0.4069 -0.4910 + 5709TIP3 OH239145 0.022 0.698 8.875 -0.4157 0.0338 -0.2212 + 5709TIP3 H139146 -0.045 0.637 8.844 -0.6034 1.3154 -2.4960 + 5709TIP3 H239147 0.102 0.645 8.880 -1.3323 -1.3323 1.8166 + 5710TIP3 OH239148 0.826 5.433 1.507 0.3349 0.1110 -0.5865 + 5710TIP3 H139149 0.794 5.467 1.591 0.6025 -1.0579 0.0163 + 5710TIP3 H239150 0.898 5.491 1.484 0.9081 -0.1285 0.5113 + 5711TIP3 OH239151 0.055 3.898 2.144 -0.3323 -0.5020 -0.4897 + 5711TIP3 H139152 -0.037 3.874 2.154 -0.1339 -1.0165 0.2066 + 5711TIP3 H239153 0.081 3.862 2.060 -1.2193 1.1578 -1.5242 + 5712TIP3 OH239154 6.157 5.297 2.961 -0.2018 -0.1683 0.3138 + 5712TIP3 H139155 6.106 5.312 3.040 -1.9868 2.4220 -1.1796 + 5712TIP3 H239156 6.125 5.214 2.926 0.2453 -1.0767 1.9775 + 5713TIP3 OH239157 2.427 6.770 2.487 0.4449 -0.4444 0.0894 + 5713TIP3 H139158 2.351 6.801 2.438 0.1332 0.1584 0.9310 + 5713TIP3 H239159 2.411 6.800 2.576 1.5491 -0.5468 0.3253 + 5714TIP3 OH239160 2.147 6.832 8.218 0.3329 -0.4721 -0.4706 + 5714TIP3 H139161 2.141 6.910 8.162 0.4138 -1.0827 -1.3407 + 5714TIP3 H239162 2.224 6.785 8.185 -1.5075 -2.5356 -2.0478 + 5715TIP3 OH239163 3.671 6.604 0.269 0.4355 0.2308 -0.2268 + 5715TIP3 H139164 3.623 6.537 0.220 -0.4107 -0.0145 0.8827 + 5715TIP3 H239165 3.650 6.685 0.223 0.8121 -0.1555 -1.1062 + 5716TIP3 OH239166 3.505 6.797 9.237 0.4877 0.4032 0.4236 + 5716TIP3 H139167 3.431 6.745 9.269 -0.2191 0.0883 -1.5845 + 5716TIP3 H239168 3.574 6.782 9.302 -1.3126 1.1024 2.6485 + 5717TIP3 OH239169 5.628 6.934 8.495 0.0478 0.3238 -0.3100 + 5717TIP3 H139170 5.666 7.004 8.443 1.1426 -0.0732 -0.0781 + 5717TIP3 H239171 5.557 6.975 8.545 -1.0699 0.6966 -2.1328 + 5718TIP3 OH239172 7.502 3.162 0.090 0.1721 -0.2520 0.2938 + 5718TIP3 H139173 7.435 3.147 0.023 -0.5972 -0.6091 1.1078 + 5718TIP3 H239174 7.497 3.084 0.146 0.3847 0.2970 1.0941 + 5719TIP3 OH239175 0.380 1.557 0.742 -0.1474 -0.1972 0.6606 + 5719TIP3 H139176 0.343 1.643 0.759 2.3887 0.6883 2.1604 + 5719TIP3 H239177 0.343 1.501 0.811 -0.0403 0.2524 1.0867 + 5720TIP3 OH239178 2.488 5.290 9.079 0.0972 -0.0715 0.7026 + 5720TIP3 H139179 2.528 5.341 9.150 -0.3822 1.4964 -0.1175 + 5720TIP3 H239180 2.448 5.356 9.022 1.0046 -1.2462 -1.3663 + 5721TIP3 OH239181 2.461 5.289 9.912 -0.4722 -0.0627 0.8398 + 5721TIP3 H139182 2.527 5.220 9.911 0.0304 0.3505 2.8104 + 5721TIP3 H239183 2.504 5.364 9.871 -0.3309 -0.3002 0.5498 + 5722TIP3 OH239184 2.252 5.137 9.011 0.0249 -0.2318 0.1304 + 5722TIP3 H139185 2.219 5.169 8.927 2.2621 -0.8023 -1.0671 + 5722TIP3 H239186 2.335 5.184 9.023 0.0023 -0.5548 1.7695 + 5723TIP3 OH239187 3.251 7.370 1.849 -0.0698 0.1649 0.9429 + 5723TIP3 H139188 3.208 7.372 1.935 2.4211 -0.7955 2.3290 + 5723TIP3 H239189 3.285 7.458 1.837 -3.5343 1.4566 -0.9470 + 5724TIP3 OH239190 0.084 4.148 1.398 0.1235 -0.4587 -0.6542 + 5724TIP3 H139191 0.058 4.094 1.323 0.6601 2.5243 -3.2000 + 5724TIP3 H239192 0.167 4.187 1.371 -0.3842 1.8563 0.8443 + 5725TIP3 OH239193 1.976 2.102 8.704 0.5069 -0.5261 0.4917 + 5725TIP3 H139194 2.016 2.070 8.785 -0.3503 0.9951 1.5593 + 5725TIP3 H239195 1.888 2.067 8.706 -0.1532 1.0628 1.2348 + 5726TIP3 OH239196 6.931 0.821 0.241 -0.1984 0.1425 -0.2756 + 5726TIP3 H139197 6.866 0.860 0.299 -0.5225 0.4282 -0.8219 + 5726TIP3 H239198 7.010 0.874 0.255 1.0472 -2.2094 2.9069 + 5727TIP3 OH239199 4.785 5.973 7.700 0.5021 -0.2451 -0.1801 + 5727TIP3 H139200 4.718 5.929 7.753 2.0341 -1.4028 0.8795 + 5727TIP3 H239201 4.826 5.902 7.650 2.4374 0.0322 0.9097 + 5728TIP3 OH239202 5.070 1.947 9.927 0.0672 -0.2067 0.0898 + 5728TIP3 H139203 5.033 1.868 9.888 -2.5514 0.2416 1.3900 + 5728TIP3 H239204 4.995 1.989 9.970 2.0753 1.0748 2.6061 + 5729TIP3 OH239205 2.176 3.778 0.500 -0.2507 -0.7171 0.3008 + 5729TIP3 H139206 2.141 3.720 0.569 -1.6376 -1.3427 -0.8799 + 5729TIP3 H239207 2.141 3.742 0.419 -0.3025 1.1969 -0.5639 + 5730TIP3 OH239208 6.628 5.700 2.556 0.3683 -0.0334 -0.1970 + 5730TIP3 H139209 6.548 5.684 2.606 0.5354 1.3506 0.5858 + 5730TIP3 H239210 6.696 5.652 2.604 -0.0401 -1.5761 -1.1167 + 5731TIP3 OH239211 0.343 0.392 7.989 0.1756 -0.3075 -0.1250 + 5731TIP3 H139212 0.310 0.450 8.058 -0.4837 -1.8928 0.9617 + 5731TIP3 H239213 0.439 0.396 7.998 0.2594 2.0237 -1.3376 + 5732TIP3 OH239214 4.324 6.604 7.256 -0.4851 -0.4486 0.0712 + 5732TIP3 H139215 4.416 6.616 7.232 -0.3198 -1.4383 0.1596 + 5732TIP3 H239216 4.277 6.666 7.201 0.0565 -1.3722 -1.5317 + 5733TIP3 OH239217 4.903 5.183 2.624 -0.3387 -0.0909 0.4238 + 5733TIP3 H139218 4.969 5.158 2.690 -0.6485 -0.7934 0.4682 + 5733TIP3 H239219 4.837 5.115 2.629 0.6399 -1.3553 -2.0783 + 5734TIP3 OH239220 3.970 0.537 0.708 0.1565 0.0832 0.1025 + 5734TIP3 H139221 3.920 0.459 0.732 -0.4515 0.0500 -1.1779 + 5734TIP3 H239222 3.980 0.586 0.790 -1.2414 -0.3382 0.5425 + 5735TIP3 OH239223 0.162 1.213 2.097 0.0034 -0.4620 0.2787 + 5735TIP3 H139224 0.227 1.254 2.154 0.5374 -1.7222 0.5968 + 5735TIP3 H239225 0.107 1.161 2.155 -1.0158 0.2196 -0.0508 + 5736TIP3 OH239226 1.587 3.768 6.915 -0.0552 -0.2194 0.5967 + 5736TIP3 H139227 1.605 3.699 6.978 0.4255 -1.8828 -1.2477 + 5736TIP3 H239228 1.494 3.787 6.924 0.0854 -0.1315 2.0340 + 5737TIP3 OH239229 0.080 0.829 1.684 0.4578 -0.1333 0.2968 + 5737TIP3 H139230 0.035 0.897 1.734 -0.4109 -0.4218 -0.0766 + 5737TIP3 H239231 0.010 0.772 1.653 0.6329 1.2997 -3.2307 + 5738TIP3 OH239232 6.940 6.555 2.816 -0.2275 -0.2491 0.1687 + 5738TIP3 H139233 7.030 6.553 2.784 -0.4167 0.4474 -0.4318 + 5738TIP3 H239234 6.949 6.567 2.911 0.3168 2.2552 -0.1372 + 5739TIP3 OH239235 0.879 5.684 7.703 -0.2543 -0.5433 -0.0653 + 5739TIP3 H139236 0.938 5.759 7.702 1.0243 -1.3782 2.6047 + 5739TIP3 H239237 0.908 5.629 7.630 2.1223 -0.7525 0.9489 + 5740TIP3 OH239238 1.682 2.594 8.802 0.0236 -0.2508 -0.1118 + 5740TIP3 H139239 1.676 2.501 8.823 0.3706 -1.0381 -3.0798 + 5740TIP3 H239240 1.598 2.615 8.761 -0.1616 0.8437 0.7784 + 5741TIP3 OH239241 6.384 3.987 3.187 -0.6706 0.2220 0.4445 + 5741TIP3 H139242 6.454 4.053 3.187 -0.2757 0.1384 -4.4457 + 5741TIP3 H239243 6.303 4.038 3.185 -0.7846 0.3151 3.0182 + 5742TIP3 OH239244 3.303 7.344 0.477 -0.6029 -0.0190 0.2169 + 5742TIP3 H139245 3.217 7.360 0.439 0.8601 0.3839 -3.3017 + 5742TIP3 H239246 3.302 7.391 0.560 -3.3958 0.7872 -0.1769 + 5743TIP3 OH239247 6.369 1.231 7.856 0.2504 0.4639 0.3644 + 5743TIP3 H139248 6.316 1.262 7.930 0.9166 -1.5017 1.7565 + 5743TIP3 H239249 6.342 1.285 7.783 -3.1186 0.1157 1.1813 + 5744TIP3 OH239250 1.902 0.155 9.696 -0.2979 -0.5290 -0.2584 + 5744TIP3 H139251 1.894 0.070 9.739 -1.7104 -0.2449 0.1010 + 5744TIP3 H239252 1.874 0.218 9.763 -1.7587 -0.0091 -1.3143 + 5745TIP3 OH239253 0.314 4.217 0.089 -0.3354 -0.8563 0.9773 + 5745TIP3 H139254 0.288 4.302 0.054 0.9149 -0.4306 1.0093 + 5745TIP3 H239255 0.239 4.160 0.073 -1.1922 0.2433 0.9426 + 5746TIP3 OH239256 7.469 1.420 1.679 -0.1621 -0.5707 0.2436 + 5746TIP3 H139257 7.382 1.402 1.644 -0.8305 -1.4489 2.1715 + 5746TIP3 H239258 7.497 1.500 1.635 -1.6243 -0.6773 -0.9568 + 5747TIP3 OH239259 6.079 2.440 7.511 0.3021 -0.0972 0.2773 + 5747TIP3 H139260 6.135 2.382 7.458 0.4109 0.3233 -0.0796 + 5747TIP3 H239261 6.009 2.384 7.542 0.6564 -0.5271 0.3210 + 5748TIP3 OH239262 4.447 2.829 7.451 -0.0325 0.0481 0.2084 + 5748TIP3 H139263 4.469 2.911 7.495 2.5253 0.5531 -1.8021 + 5748TIP3 H239264 4.368 2.849 7.401 -0.3606 0.7738 1.0017 + 5749TIP3 OH239265 5.414 0.107 8.544 -0.1196 0.2895 -0.5375 + 5749TIP3 H139266 5.355 0.136 8.613 0.8314 -0.0175 0.4360 + 5749TIP3 H239267 5.479 0.177 8.536 1.2633 -0.7777 0.7150 + 5750TIP3 OH239268 7.043 2.692 0.970 -0.2146 -0.8211 -0.2270 + 5750TIP3 H139269 7.065 2.601 0.948 2.5555 -0.5488 1.0223 + 5750TIP3 H239270 7.123 2.728 1.009 -1.5514 1.8624 0.3123 + 5751TIP3 OH239271 7.084 5.180 7.744 0.5293 -0.0488 0.5825 + 5751TIP3 H139272 7.003 5.185 7.795 -0.7959 0.1733 -1.4284 + 5751TIP3 H239273 7.055 5.189 7.653 2.7271 -1.0193 -0.2668 + 5752TIP3 OH239274 1.708 2.957 9.571 -0.0774 -0.5848 -0.0963 + 5752TIP3 H139275 1.657 3.012 9.512 0.3082 -0.4601 -0.3136 + 5752TIP3 H239276 1.681 2.868 9.550 -1.1078 -0.4715 0.6258 + 5753TIP3 OH239277 4.854 5.040 7.311 -0.0150 -0.2249 -0.0405 + 5753TIP3 H139278 4.803 5.076 7.239 0.9642 0.8332 -0.2450 + 5753TIP3 H239279 4.790 5.026 7.381 -0.8948 -0.8026 -0.9379 + 5754TIP3 OH239280 3.610 6.827 0.848 0.2913 -0.1613 -0.0292 + 5754TIP3 H139281 3.638 6.880 0.773 0.4460 0.0974 0.2085 + 5754TIP3 H239282 3.691 6.803 0.892 0.1656 0.4235 0.5509 + 5755TIP3 OH239283 1.190 2.478 0.425 0.2679 0.4317 0.3162 + 5755TIP3 H139284 1.225 2.472 0.335 1.2779 -0.3073 0.7306 + 5755TIP3 H239285 1.257 2.528 0.473 -0.4624 1.1750 0.5729 + 5756TIP3 OH239286 3.476 7.035 7.918 -0.2147 -0.2771 0.1367 + 5756TIP3 H139287 3.451 7.121 7.951 -2.2501 -1.0811 0.8666 + 5756TIP3 H239288 3.491 6.982 7.997 -0.9922 -1.1073 -0.2451 + 5757TIP3 OH239289 0.688 4.583 1.370 0.2417 -0.0138 -0.2747 + 5757TIP3 H139290 0.719 4.509 1.423 2.1950 0.7539 -0.2590 + 5757TIP3 H239291 0.748 4.585 1.295 -0.9359 0.4447 -1.2310 + 5758TIP3 OH239292 2.960 0.735 7.706 -0.3334 -0.1097 -0.4438 + 5758TIP3 H139293 3.026 0.774 7.648 0.0007 -1.0319 -0.6908 + 5758TIP3 H239294 2.880 0.736 7.653 0.2257 -2.0541 -1.4267 + 5759TIP3 OH239295 0.061 0.313 3.514 0.2313 0.1718 0.3607 + 5759TIP3 H139296 0.037 0.391 3.464 2.3155 -0.0154 -1.0458 + 5759TIP3 H239297 0.022 0.240 3.466 0.9593 0.1175 -0.1665 + 5760TIP3 OH239298 3.278 1.733 1.513 0.4946 -0.6243 0.0479 + 5760TIP3 H139299 3.294 1.655 1.566 -1.6841 -1.5312 -0.5160 + 5760TIP3 H239300 3.195 1.769 1.547 1.4926 1.5433 0.3712 + 5761TIP3 OH239301 0.613 3.565 0.318 -0.1694 -0.2572 -0.3516 + 5761TIP3 H139302 0.695 3.542 0.275 -0.3433 1.6574 -1.8369 + 5761TIP3 H239303 0.553 3.583 0.245 -1.2567 0.4817 0.7009 + 5762TIP3 OH239304 5.617 5.310 1.574 0.1927 -0.0290 -0.1027 + 5762TIP3 H139305 5.636 5.404 1.575 -1.3959 0.3082 1.6678 + 5762TIP3 H239306 5.638 5.280 1.662 2.3031 -1.7424 -1.0938 + 5763TIP3 OH239307 1.211 1.615 9.341 -0.3894 -0.1781 -0.8443 + 5763TIP3 H139308 1.117 1.598 9.342 -0.7664 1.6847 0.0353 + 5763TIP3 H239309 1.249 1.536 9.302 -2.0992 -1.9213 0.7773 + 5764TIP3 OH239310 4.417 2.733 8.768 -0.0927 -0.4823 0.0603 + 5764TIP3 H139311 4.415 2.828 8.761 -2.1323 -0.5650 -1.3903 + 5764TIP3 H239312 4.458 2.704 8.686 -2.4763 -0.8780 -1.0760 + 5765TIP3 OH239313 0.944 5.460 8.874 0.6995 0.4028 -0.3465 + 5765TIP3 H139314 0.938 5.443 8.780 -2.2183 2.0260 -0.5611 + 5765TIP3 H239315 1.034 5.491 8.886 1.0026 0.6617 -2.7035 + 5766TIP3 OH239316 1.319 0.687 1.672 -0.2564 0.3586 0.5688 + 5766TIP3 H139317 1.269 0.633 1.610 2.0350 -1.1926 -0.0366 + 5766TIP3 H239318 1.304 0.776 1.642 -2.3847 -0.0333 0.2493 + 5767TIP3 OH239319 2.201 2.189 2.721 -0.0513 -0.4288 1.0147 + 5767TIP3 H139320 2.246 2.224 2.798 0.2467 -0.1587 0.7170 + 5767TIP3 H239321 2.112 2.171 2.752 -0.0965 0.2269 1.2755 + 5768TIP3 OH239322 5.779 7.084 3.303 0.1645 -0.6539 0.1773 + 5768TIP3 H139323 5.791 7.178 3.315 0.9527 -0.5767 -1.0602 + 5768TIP3 H239324 5.848 7.044 3.356 0.5824 -0.4822 -0.2275 + 5769TIP3 OH239325 3.885 3.763 9.176 0.0426 -0.4650 0.1029 + 5769TIP3 H139326 3.818 3.710 9.134 -0.3049 0.0113 0.0478 + 5769TIP3 H239327 3.965 3.747 9.125 -0.4480 0.3727 -0.9783 + 5770TIP3 OH239328 1.240 2.702 2.877 0.2406 0.1736 -0.2407 + 5770TIP3 H139329 1.251 2.781 2.930 0.3458 0.5398 -0.8023 + 5770TIP3 H239330 1.206 2.733 2.793 0.3113 -0.3763 -0.4814 + 5771TIP3 OH239331 1.013 3.725 9.427 -0.1668 0.0212 -0.4742 + 5771TIP3 H139332 0.932 3.691 9.389 0.0281 0.1111 -0.9785 + 5771TIP3 H239333 1.067 3.647 9.442 -0.4488 -0.0612 0.1002 + 5772TIP3 OH239334 6.596 0.288 2.909 0.1119 0.2640 -0.5247 + 5772TIP3 H139335 6.574 0.195 2.908 -1.5017 0.6080 -1.7446 + 5772TIP3 H239336 6.541 0.324 2.978 -0.8469 0.6120 -1.4373 + 5773TIP3 OH239337 1.290 7.515 1.356 0.2971 -0.4420 0.1612 + 5773TIP3 H139338 1.323 7.517 1.446 -0.2113 -2.3816 0.4263 + 5773TIP3 H239339 1.197 7.493 1.365 0.6884 -2.8527 -0.8754 + 5774TIP3 OH239340 7.391 2.675 7.529 0.2241 0.0165 -0.2628 + 5774TIP3 H139341 7.351 2.665 7.442 2.7717 0.9347 -1.6553 + 5774TIP3 H239342 7.367 2.764 7.556 0.0559 0.0070 -0.3782 + 5775TIP3 OH239343 4.007 0.859 9.416 0.0045 -0.2616 0.1421 + 5775TIP3 H139344 3.931 0.822 9.372 -1.0857 0.8153 1.0504 + 5775TIP3 H239345 4.044 0.921 9.353 -2.0070 1.8594 0.8942 + 5776TIP3 OH239346 3.369 6.310 8.807 -0.3128 0.2735 -0.5864 + 5776TIP3 H139347 3.414 6.271 8.882 -0.2538 -1.6303 -1.5307 + 5776TIP3 H239348 3.431 6.374 8.772 -0.0843 0.7197 0.5941 + 5777TIP3 OH239349 6.343 4.650 2.259 0.1415 0.5991 0.4024 + 5777TIP3 H139350 6.364 4.673 2.169 -1.0520 1.2562 0.2687 + 5777TIP3 H239351 6.322 4.556 2.256 1.3574 0.3177 0.2538 + 5778TIP3 OH239352 5.453 4.568 9.131 0.4377 -0.2039 0.8777 + 5778TIP3 H139353 5.531 4.622 9.122 1.0015 -1.0937 0.2256 + 5778TIP3 H239354 5.400 4.612 9.197 1.3987 0.5216 1.1795 + 5779TIP3 OH239355 0.634 2.239 8.052 -0.0530 0.3223 -0.0046 + 5779TIP3 H139356 0.651 2.176 7.983 3.2922 -0.1433 1.0464 + 5779TIP3 H239357 0.668 2.198 8.132 -1.3344 1.9178 1.4582 + 5780TIP3 OH239358 1.350 2.874 2.643 -0.5585 0.9714 -0.0051 + 5780TIP3 H139359 1.362 2.905 2.733 0.6345 2.3033 -0.5978 + 5780TIP3 H239360 1.433 2.890 2.600 -0.1362 -2.2167 -0.6855 + 5781TIP3 OH239361 3.285 4.396 7.416 -0.2916 -0.5913 -0.2638 + 5781TIP3 H139362 3.237 4.338 7.357 0.7446 0.7154 -2.5201 + 5781TIP3 H239363 3.347 4.442 7.360 -0.4067 2.0220 1.5647 + 5782TIP3 OH239364 4.120 1.442 7.852 -0.3786 -0.0209 -0.1340 + 5782TIP3 H139365 4.044 1.398 7.813 -0.1944 -0.5384 0.0837 + 5782TIP3 H239366 4.183 1.448 7.780 -1.6408 3.0023 -1.1666 + 5783TIP3 OH239367 4.412 4.892 3.323 0.2812 0.0203 0.3547 + 5783TIP3 H139368 4.506 4.910 3.317 0.2485 0.1356 0.1679 + 5783TIP3 H239369 4.399 4.817 3.265 0.2603 -0.0086 0.3965 + 5784TIP3 OH239370 0.333 0.095 0.381 -0.1205 -0.2555 0.3042 + 5784TIP3 H139371 0.285 0.016 0.404 1.0462 -0.9347 0.5268 + 5784TIP3 H239372 0.298 0.162 0.439 -0.6042 -0.7900 0.6430 + 5785TIP3 OH239373 5.683 4.541 7.462 0.1569 0.4248 0.3700 + 5785TIP3 H139374 5.630 4.500 7.394 0.8680 -0.3379 0.2572 + 5785TIP3 H239375 5.624 4.604 7.504 -0.9586 -0.6740 0.5226 + 5786TIP3 OH239376 2.311 1.526 2.119 0.1739 -0.5799 0.0906 + 5786TIP3 H139377 2.405 1.517 2.104 0.1215 0.7185 -1.2719 + 5786TIP3 H239378 2.278 1.436 2.116 1.0909 -0.9083 -1.6370 + 5787TIP3 OH239379 3.822 6.682 1.131 -0.0373 -0.1739 0.1881 + 5787TIP3 H139380 3.871 6.742 1.074 -1.2971 -0.2964 -1.0867 + 5787TIP3 H239381 3.755 6.737 1.172 0.4257 -0.2232 1.0176 + 5788TIP3 OH239382 7.006 1.458 9.031 0.1510 -0.2672 0.0317 + 5788TIP3 H139383 7.005 1.371 9.071 -1.2741 -0.5234 -0.4801 + 5788TIP3 H239384 7.098 1.480 9.023 0.5209 -0.4551 2.8905 + 5789TIP3 OH239385 5.801 0.834 8.074 -0.0416 0.3047 -0.3849 + 5789TIP3 H139386 5.737 0.837 8.144 -2.4092 1.0117 -2.4226 + 5789TIP3 H239387 5.806 0.925 8.043 0.0048 -0.1811 -1.8831 + 5790TIP3 OH239388 6.498 5.306 0.436 -0.0605 0.4217 0.0390 + 5790TIP3 H139389 6.573 5.248 0.424 1.3536 1.9882 0.8501 + 5790TIP3 H239390 6.423 5.247 0.447 0.5908 -1.1771 -3.0618 + 5791TIP3 OH239391 2.868 3.015 0.006 0.4426 0.7679 -0.2825 + 5791TIP3 H139392 2.922 3.075 -0.045 0.4663 1.7837 0.8845 + 5791TIP3 H239393 2.882 3.042 0.097 -0.4114 -0.3042 0.1868 + 5792TIP3 OH239394 3.160 6.422 0.747 -0.6115 -0.4019 0.0200 + 5792TIP3 H139395 3.182 6.502 0.795 -0.6317 0.0725 -0.7446 + 5792TIP3 H239396 3.225 6.419 0.677 -0.4097 -1.2369 0.2338 + 5793TIP3 OH239397 4.096 4.394 9.616 -0.4857 -0.6233 0.0885 + 5793TIP3 H139398 4.103 4.490 9.609 2.0577 -0.6736 0.7640 + 5793TIP3 H239399 4.004 4.378 9.635 -1.2441 1.5847 -1.2682 + 5794TIP3 OH239400 6.543 3.175 1.158 -0.7257 0.4231 0.2650 + 5794TIP3 H139401 6.503 3.199 1.074 -1.1584 1.2603 0.6962 + 5794TIP3 H239402 6.543 3.256 1.209 1.0981 0.3380 0.4647 + 5795TIP3 OH239403 3.898 5.516 9.600 -0.5736 -0.9559 0.5143 + 5795TIP3 H139404 3.879 5.606 9.575 -2.0590 -1.3290 0.2461 + 5795TIP3 H239405 3.897 5.517 9.696 2.1333 -0.1629 0.6253 + 5796TIP3 OH239406 4.214 4.156 0.896 -0.1074 0.3899 1.1171 + 5796TIP3 H139407 4.248 4.073 0.928 1.1094 1.2266 2.1357 + 5796TIP3 H239408 4.135 4.172 0.948 -1.9959 -1.4012 -1.0162 + 5797TIP3 OH239409 0.317 6.568 9.134 0.0582 0.5804 -0.0153 + 5797TIP3 H139410 0.379 6.526 9.193 1.2764 0.9750 -0.9686 + 5797TIP3 H239411 0.277 6.637 9.186 0.1871 0.1279 0.7022 + 5798TIP3 OH239412 2.018 7.073 9.499 0.0982 0.0685 -0.5462 + 5798TIP3 H139413 2.094 7.130 9.511 -0.5442 1.1992 -1.5541 + 5798TIP3 H239414 1.953 7.130 9.457 -1.4103 -0.7874 0.5574 + 5799TIP3 OH239415 2.511 1.620 2.703 -0.6422 -0.1820 -0.0809 + 5799TIP3 H139416 2.566 1.574 2.640 -1.8545 -0.7279 -0.7995 + 5799TIP3 H239417 2.470 1.550 2.754 -1.9859 0.0888 -0.7327 + 5800TIP3 OH239418 3.918 2.045 0.216 0.0641 0.2857 0.3127 + 5800TIP3 H139419 3.951 1.967 0.171 0.7414 -0.0983 1.4352 + 5800TIP3 H239420 3.915 2.112 0.148 -2.0927 -1.1022 -1.0669 + 5801TIP3 OH239421 4.470 7.009 9.525 0.4832 0.0168 -0.2401 + 5801TIP3 H139422 4.376 6.996 9.513 -0.0202 1.7949 1.2819 + 5801TIP3 H239423 4.491 6.964 9.607 0.7075 0.5427 0.0011 + 5802TIP3 OH239424 6.525 4.475 8.002 0.1235 0.6672 -0.2595 + 5802TIP3 H139425 6.542 4.549 7.945 1.4634 1.2026 0.7710 + 5802TIP3 H239426 6.510 4.514 8.088 -0.3371 -0.1967 0.0699 + 5803TIP3 OH239427 3.227 2.913 7.620 -0.3023 0.2147 -0.4172 + 5803TIP3 H139428 3.286 2.988 7.608 0.8572 -0.5349 0.4199 + 5803TIP3 H239429 3.197 2.892 7.531 1.0974 0.3111 -0.9319 + 5804TIP3 OH239430 1.733 1.202 2.200 -0.3538 0.2202 0.3414 + 5804TIP3 H139431 1.764 1.281 2.246 -2.2243 0.6636 0.9222 + 5804TIP3 H239432 1.644 1.190 2.232 -0.9033 -0.8091 -1.4905 + 5805TIP3 OH239433 0.797 7.108 1.698 0.0280 0.5337 1.2084 + 5805TIP3 H139434 0.834 7.088 1.613 -0.3342 0.8100 0.9813 + 5805TIP3 H239435 0.706 7.078 1.693 -0.2590 1.3661 1.1791 + 5806TIP3 OH239436 2.723 3.163 9.135 -0.6740 -0.7669 0.1992 + 5806TIP3 H139437 2.713 3.120 9.220 -1.4398 -1.1725 -0.0850 + 5806TIP3 H239438 2.782 3.236 9.152 -1.0147 -0.6936 1.1324 + 5807TIP3 OH239439 0.236 2.402 9.448 -0.5759 0.1094 0.0168 + 5807TIP3 H139440 0.265 2.424 9.536 -1.7054 -0.0120 0.4446 + 5807TIP3 H239441 0.302 2.439 9.390 0.4207 -0.1970 0.9270 + 5808TIP3 OH239442 0.971 0.835 7.208 0.0575 -0.4651 0.2710 + 5808TIP3 H139443 1.052 0.884 7.225 -0.6525 -0.1302 3.1744 + 5808TIP3 H239444 0.998 0.744 7.208 0.5063 -0.3413 0.9172 + 5809TIP3 OH239445 2.235 0.054 0.641 -0.1106 -0.0527 -0.0861 + 5809TIP3 H139446 2.242 -0.032 0.682 0.0325 -0.0112 -0.0208 + 5809TIP3 H239447 2.234 0.116 0.714 1.8773 0.1372 -0.1499 + 5810TIP3 OH239448 4.178 2.727 6.906 0.4922 -0.1202 0.1779 + 5810TIP3 H139449 4.185 2.802 6.966 -0.3935 -1.4755 2.1078 + 5810TIP3 H239450 4.256 2.675 6.924 -0.3114 -1.0840 1.0176 + 5811TIP3 OH239451 0.971 4.383 2.538 0.3101 0.4806 -0.0737 + 5811TIP3 H139452 1.031 4.315 2.569 0.4857 0.6727 0.0119 + 5811TIP3 H239453 0.907 4.393 2.609 0.7488 0.9657 0.2636 + 5812TIP3 OH239454 0.585 5.391 9.214 0.4341 0.0306 -0.2374 + 5812TIP3 H139455 0.513 5.348 9.259 -0.5458 0.5926 -1.2243 + 5812TIP3 H239456 0.634 5.319 9.173 -0.2199 -0.2731 -0.4949 + 5813TIP3 OH239457 6.384 5.171 2.064 -0.2359 0.0163 -0.7891 + 5813TIP3 H139458 6.394 5.258 2.102 -2.0896 0.8126 -1.9788 + 5813TIP3 H239459 6.331 5.185 1.985 1.1653 -1.9188 -2.1866 + 5814TIP3 OH239460 6.061 7.340 7.200 -0.2157 0.2080 -0.4173 + 5814TIP3 H139461 6.100 7.343 7.287 -0.6832 2.5961 -0.2213 + 5814TIP3 H239462 6.116 7.398 7.147 -1.8508 1.4792 -0.8082 + 5815TIP3 OH239463 5.585 3.747 1.157 0.1329 -0.7512 0.2919 + 5815TIP3 H139464 5.533 3.668 1.165 -1.3606 0.1058 -0.4481 + 5815TIP3 H239465 5.571 3.777 1.067 -0.4541 1.0617 0.9291 + 5816TIP3 OH239466 3.821 6.730 8.183 -0.6488 0.9632 0.8505 + 5816TIP3 H139467 3.867 6.646 8.187 -0.2334 1.1489 0.0477 + 5816TIP3 H239468 3.887 6.794 8.210 -0.7967 1.0984 0.8890 + 5817TIP3 OH239469 2.855 2.360 1.831 0.1551 0.1358 0.2689 + 5817TIP3 H139470 2.762 2.364 1.851 -0.2503 -0.7283 -1.2668 + 5817TIP3 H239471 2.878 2.267 1.838 0.8926 0.3311 0.5890 + 5818TIP3 OH239472 1.438 3.306 9.091 0.3177 -0.0507 -0.6344 + 5818TIP3 H139473 1.348 3.313 9.058 0.5384 -1.6394 -1.6350 + 5818TIP3 H239474 1.435 3.352 9.175 -1.5719 -0.5733 -0.3635 + 5819TIP3 OH239475 1.718 1.945 7.910 -0.1458 0.0850 0.3957 + 5819TIP3 H139476 1.668 1.955 7.829 -1.3316 1.5702 1.2546 + 5819TIP3 H239477 1.773 1.868 7.895 -0.8436 -0.0919 -1.5422 + 5820TIP3 OH239478 2.467 4.846 9.592 0.0680 -0.2814 0.6233 + 5820TIP3 H139479 2.436 4.842 9.502 0.5570 1.6792 0.3270 + 5820TIP3 H239480 2.521 4.768 9.602 -2.5832 -2.3260 0.3079 + 5821TIP3 OH239481 7.564 5.462 8.553 0.1846 0.2107 -0.1998 + 5821TIP3 H139482 7.643 5.501 8.589 0.1143 -0.3805 0.6280 + 5821TIP3 H239483 7.576 5.465 8.458 0.3041 1.9542 -0.1683 + 5822TIP3 OH239484 5.426 1.310 6.943 0.0354 -0.3539 0.5183 + 5822TIP3 H139485 5.470 1.239 6.896 -0.1812 0.2212 -0.5853 + 5822TIP3 H239486 5.434 1.386 6.885 -0.2839 0.3756 1.3989 + 5823TIP3 OH239487 0.790 5.853 9.150 -0.3252 0.3763 -0.3787 + 5823TIP3 H139488 0.758 5.763 9.152 0.2740 0.1741 0.5509 + 5823TIP3 H239489 0.734 5.899 9.212 -0.1400 0.4750 -0.2845 + 5824TIP3 OH239490 5.116 5.068 1.841 0.5610 -0.5036 -0.1564 + 5824TIP3 H139491 5.170 4.992 1.862 -0.8560 -1.4229 0.2909 + 5824TIP3 H239492 5.091 5.104 1.926 1.1471 0.4253 -0.3674 + 5825TIP3 OH239493 6.744 4.421 8.865 0.1039 -0.2970 0.2058 + 5825TIP3 H139494 6.833 4.455 8.864 1.3265 -3.1606 0.2541 + 5825TIP3 H239495 6.744 4.351 8.799 -2.0232 -0.5971 0.4339 + 5826TIP3 OH239496 0.191 7.380 7.726 -0.6580 -0.2228 0.1112 + 5826TIP3 H139497 0.248 7.311 7.760 0.3444 0.3626 -0.3260 + 5826TIP3 H239498 0.204 7.377 7.631 -1.1264 0.1241 0.0321 + 5827TIP3 OH239499 2.277 3.672 2.400 -0.2817 -0.4864 -0.4980 + 5827TIP3 H139500 2.186 3.697 2.385 0.1866 0.5945 -1.7048 + 5827TIP3 H239501 2.320 3.753 2.428 0.4086 -0.8770 -0.3922 + 5828TIP3 OH239502 6.488 4.848 8.957 0.2454 -0.1037 -0.4501 + 5828TIP3 H139503 6.452 4.761 8.938 -0.3691 -0.6530 2.6373 + 5828TIP3 H239504 6.578 4.844 8.925 0.3169 -1.9924 -0.1476 + 5829TIP3 OH239505 3.473 3.046 6.767 -0.2097 -0.1821 -0.6549 + 5829TIP3 H139506 3.539 3.056 6.835 -1.8623 1.4477 0.8382 + 5829TIP3 H239507 3.464 3.134 6.729 -2.1117 -0.1224 -0.1815 + 5830TIP3 OH239508 4.505 6.323 0.323 0.4337 -0.6929 0.4380 + 5830TIP3 H139509 4.414 6.319 0.294 -0.0894 -0.0080 1.8959 + 5830TIP3 H239510 4.547 6.385 0.264 -0.1578 -0.6380 0.0723 + 5831TIP3 OH239511 0.065 4.229 9.830 -0.1903 0.1335 -0.8810 + 5831TIP3 H139512 0.028 4.179 9.903 0.7605 -0.9752 -1.1207 + 5831TIP3 H239513 0.113 4.301 9.872 1.5839 -1.3191 -0.2665 + 5832TIP3 OH239514 7.501 5.599 7.056 -1.0110 -0.2259 -0.3660 + 5832TIP3 H139515 7.533 5.621 6.968 -0.1731 0.3382 0.0591 + 5832TIP3 H239516 7.418 5.646 7.064 0.4040 2.3321 0.2600 + 5833TIP3 OH239517 4.624 3.666 2.325 -0.9648 0.2358 0.8193 + 5833TIP3 H139518 4.617 3.632 2.414 0.9246 -1.6842 0.3166 + 5833TIP3 H239519 4.717 3.659 2.304 -0.6580 4.2937 0.0060 + 5834TIP3 OH239520 1.915 0.796 6.942 0.2527 0.3875 0.2433 + 5834TIP3 H139521 1.894 0.782 6.850 -0.3522 0.0729 0.4211 + 5834TIP3 H239522 1.959 0.716 6.970 -1.2978 -0.3448 0.7109 + 5835TIP3 OH239523 3.923 2.073 8.249 -0.1843 -0.0623 -0.1323 + 5835TIP3 H139524 3.905 2.165 8.230 -2.4277 -0.2108 1.0564 + 5835TIP3 H239525 3.943 2.070 8.342 1.1959 -0.6459 -0.4109 + 5836TIP3 OH239526 6.333 1.942 9.179 -0.2899 -0.3768 -0.2201 + 5836TIP3 H139527 6.316 2.025 9.135 -3.3619 0.5138 2.3329 + 5836TIP3 H239528 6.277 1.879 9.134 1.7977 -1.1126 -1.9436 + 5837TIP3 OH239529 0.654 3.465 8.397 0.0437 0.2706 -0.3645 + 5837TIP3 H139530 0.691 3.411 8.327 -1.2423 -1.3179 0.1333 + 5837TIP3 H239531 0.689 3.552 8.380 -0.6553 0.0905 -3.3443 + 5838TIP3 OH239532 3.995 6.078 2.246 0.0528 0.2745 0.5181 + 5838TIP3 H139533 4.078 6.037 2.269 -0.1162 0.5633 1.7184 + 5838TIP3 H239534 3.995 6.161 2.294 0.1529 1.4405 -1.4276 + 5839TIP3 OH239535 1.821 2.293 1.783 -0.1906 -0.5160 -0.1513 + 5839TIP3 H139536 1.764 2.338 1.721 1.5760 0.2776 -1.2578 + 5839TIP3 H239537 1.873 2.234 1.729 -0.2951 -1.6083 0.9044 + 5840TIP3 OH239538 2.927 1.237 0.933 0.5990 -0.1805 -0.2847 + 5840TIP3 H139539 2.855 1.193 0.978 -0.0422 -0.6073 -1.6646 + 5840TIP3 H239540 2.951 1.310 0.991 -0.6221 -0.3090 0.4205 + 5841TIP3 OH239541 2.941 3.517 8.671 -0.3688 0.2908 0.1661 + 5841TIP3 H139542 2.916 3.505 8.579 -0.4984 0.1690 0.2169 + 5841TIP3 H239543 3.025 3.472 8.679 1.2667 2.9338 -0.6681 + 5842TIP3 OH239544 4.244 5.768 2.618 -0.0706 0.4574 0.1511 + 5842TIP3 H139545 4.196 5.702 2.668 -0.6308 0.9463 0.2613 + 5842TIP3 H239546 4.277 5.830 2.684 -0.3267 0.7908 -0.0333 + 5843TIP3 OH239547 5.592 4.238 6.853 -0.2247 -0.4087 0.4814 + 5843TIP3 H139548 5.673 4.197 6.823 -0.4198 -0.8572 0.5633 + 5843TIP3 H239549 5.609 4.259 6.945 -0.5625 -1.4458 0.7905 + 5844TIP3 OH239550 6.950 1.423 7.303 0.7959 0.2514 0.1941 + 5844TIP3 H139551 6.906 1.363 7.242 1.9739 -1.2757 0.7784 + 5844TIP3 H239552 6.881 1.484 7.330 -0.9291 -1.8425 0.8451 + 5845TIP3 OH239553 6.071 6.213 7.462 0.0567 0.1248 -1.0083 + 5845TIP3 H139554 6.101 6.203 7.372 -0.9499 0.9570 -1.4623 + 5845TIP3 H239555 6.027 6.131 7.482 0.7365 -0.2659 -1.0797 + 5846TIP3 OH239556 5.745 2.153 0.202 0.1612 -0.0118 -0.0877 + 5846TIP3 H139557 5.807 2.192 0.140 -1.9642 2.6247 -0.7343 + 5846TIP3 H239558 5.725 2.223 0.264 -1.3345 -1.1234 0.7735 + 5847TIP3 OH239559 2.568 1.213 8.388 0.3447 -0.1450 0.3796 + 5847TIP3 H139560 2.621 1.143 8.426 -1.4817 -1.5049 0.5330 + 5847TIP3 H239561 2.480 1.176 8.379 -0.1172 1.2591 -1.9504 + 5848TIP3 OH239562 5.542 4.440 1.336 0.0767 -0.2235 -0.0860 + 5848TIP3 H139563 5.596 4.442 1.415 -0.2952 -0.3201 0.1760 + 5848TIP3 H239564 5.556 4.353 1.300 1.0321 0.1750 -0.6846 + 5849TIP3 OH239565 1.422 0.454 9.001 0.4614 -0.3689 0.4351 + 5849TIP3 H139566 1.460 0.446 8.913 1.6832 0.1913 0.8951 + 5849TIP3 H239567 1.355 0.522 8.992 1.6186 0.7654 0.2678 + 5850TIP3 OH239568 0.610 0.342 6.439 0.9495 0.0414 0.4960 + 5850TIP3 H139569 0.669 0.418 6.436 1.6130 -0.4546 0.8479 + 5850TIP3 H239570 0.614 0.312 6.530 -0.7022 0.6529 0.8122 + 5851TIP3 OH239571 5.055 0.258 0.892 -0.4766 -0.5807 0.3721 + 5851TIP3 H139572 5.150 0.257 0.899 -0.4594 -1.1783 0.1076 + 5851TIP3 H239573 5.033 0.350 0.879 0.0131 -0.3660 1.0470 + 5852TIP3 OH239574 0.466 3.351 0.482 -0.1801 0.8373 0.3357 + 5852TIP3 H139575 0.436 3.440 0.498 -0.5279 1.1885 -1.9222 + 5852TIP3 H239576 0.472 3.344 0.387 -0.0374 -1.5150 0.4442 + 5853TIP3 OH239577 2.912 6.336 3.249 -0.2870 -0.0792 -0.0243 + 5853TIP3 H139578 2.841 6.305 3.192 -0.4944 0.2822 0.0348 + 5853TIP3 H239579 2.881 6.420 3.282 -0.6216 -0.7468 1.4491 + 5854TIP3 OH239580 6.963 4.689 0.469 0.2201 0.2421 -0.0148 + 5854TIP3 H139581 6.912 4.713 0.547 0.6973 1.6565 -0.1069 + 5854TIP3 H239582 7.007 4.770 0.444 1.7229 -0.6943 -0.5429 + 5855TIP3 OH239583 1.626 5.513 2.754 -0.0328 0.1049 -0.0986 + 5855TIP3 H139584 1.625 5.483 2.663 -0.3682 0.2671 -0.1485 + 5855TIP3 H239585 1.592 5.440 2.804 -1.8611 0.7454 -0.3302 + 5856TIP3 OH239586 5.107 5.345 1.797 0.0608 -0.4802 0.3073 + 5856TIP3 H139587 5.137 5.255 1.787 -2.0066 -1.0904 -1.3078 + 5856TIP3 H239588 5.179 5.398 1.765 0.4341 -1.7100 -0.9981 + 5857TIP3 OH239589 5.410 4.276 6.673 -0.1132 -0.2173 -0.6150 + 5857TIP3 H139590 5.371 4.361 6.692 0.1094 -0.2872 0.2194 + 5857TIP3 H239591 5.477 4.265 6.741 -1.5225 -1.9632 0.5787 + 5858TIP3 OH239592 1.232 7.163 7.324 -0.3343 -0.2108 0.6245 + 5858TIP3 H139593 1.207 7.237 7.379 -1.8150 -0.8288 0.8161 + 5858TIP3 H239594 1.149 7.130 7.288 0.3912 -1.1807 -0.2302 + 5859TIP3 OH239595 2.665 1.214 2.066 0.1557 -0.5337 -0.1456 + 5859TIP3 H139596 2.704 1.147 2.010 -0.2311 -1.8681 1.1338 + 5859TIP3 H239597 2.670 1.178 2.154 0.1848 1.2537 0.6278 + 5860TIP3 OH239598 3.724 4.568 7.670 0.1409 0.2211 -0.0930 + 5860TIP3 H139599 3.758 4.541 7.585 0.7594 1.0310 -0.1179 + 5860TIP3 H239600 3.759 4.656 7.683 -0.9368 0.5859 0.4610 + 5861TIP3 OH239601 1.841 6.335 1.634 -0.4303 -0.5108 0.1086 + 5861TIP3 H139602 1.831 6.426 1.663 -2.9942 -0.0748 -1.7338 + 5861TIP3 H239603 1.864 6.287 1.713 -2.5934 1.2485 1.9624 + 5862TIP3 OH239604 6.138 1.595 3.144 -0.6223 0.5327 -0.6271 + 5862TIP3 H139605 6.111 1.665 3.085 -0.0654 0.1323 -1.3697 + 5862TIP3 H239606 6.203 1.635 3.201 -1.2700 0.9603 -0.1736 + 5863TIP3 OH239607 6.878 5.754 1.260 0.0428 0.3882 0.6188 + 5863TIP3 H139608 6.878 5.661 1.238 -0.4934 0.4471 0.3183 + 5863TIP3 H239609 6.788 5.782 1.241 0.1547 0.9270 0.8721 + 5864TIP3 OH239610 6.379 4.158 0.307 0.8206 0.8784 0.3271 + 5864TIP3 H139611 6.473 4.139 0.314 1.1894 1.1251 -2.6402 + 5864TIP3 H239612 6.358 4.140 0.216 -1.7092 2.2593 0.5566 + 5865TIP3 OH239613 6.336 2.803 2.914 -0.1175 -0.3003 0.1331 + 5865TIP3 H139614 6.313 2.882 2.963 1.3593 -1.1591 2.3897 + 5865TIP3 H239615 6.422 2.823 2.876 0.1713 -0.6986 0.5532 + 5866TIP3 OH239616 1.774 6.015 7.201 0.2043 -0.1829 0.2215 + 5866TIP3 H139617 1.732 6.012 7.115 -2.2359 -0.7967 1.3567 + 5866TIP3 H239618 1.822 6.098 7.201 0.2145 -0.1381 -1.6692 + 5867TIP3 OH239619 4.272 7.466 9.882 0.1357 0.0158 0.4077 + 5867TIP3 H139620 4.352 7.515 9.863 -0.9886 1.6797 -0.2723 + 5867TIP3 H239621 4.270 7.459 9.977 0.2416 1.4910 0.5430 + 5868TIP3 OH239622 3.849 1.007 1.897 0.3025 0.2745 -0.5548 + 5868TIP3 H139623 3.763 1.049 1.905 0.5648 1.2715 -2.3893 + 5868TIP3 H239624 3.832 0.915 1.913 -0.9267 0.5880 0.0862 + 5869TIP3 OH239625 4.798 6.305 7.970 0.0542 0.3114 -0.1726 + 5869TIP3 H139626 4.869 6.369 7.963 0.9317 -0.6590 -0.5589 + 5869TIP3 H239627 4.734 6.332 7.905 1.3325 -0.2816 -1.7436 + 5870TIP3 OH239628 0.538 2.899 9.834 0.1366 -0.4330 -0.2618 + 5870TIP3 H139629 0.461 2.919 9.888 -0.5594 0.9298 -1.6866 + 5870TIP3 H239630 0.608 2.952 9.872 -0.1460 -0.0968 -0.2038 + 5871TIP3 OH239631 6.637 0.003 2.143 -0.4209 0.4722 -0.3145 + 5871TIP3 H139632 6.683 -0.067 2.096 2.2204 2.6536 -1.2411 + 5871TIP3 H239633 6.657 -0.014 2.235 -0.2463 -0.2891 -0.4842 + 5872TIP3 OH239634 6.657 1.632 0.851 -0.0993 -0.3156 0.5768 + 5872TIP3 H139635 6.569 1.595 0.858 -0.0361 -0.4483 0.6991 + 5872TIP3 H239636 6.656 1.709 0.908 0.7823 -2.1079 3.2098 + 5873TIP3 OH239637 2.385 2.000 0.839 0.1390 0.2559 0.4699 + 5873TIP3 H139638 2.429 2.002 0.755 -1.3507 -0.1172 -0.3609 + 5873TIP3 H239639 2.330 2.078 0.839 1.1945 1.0449 1.7427 + 5874TIP3 OH239640 6.920 3.728 2.283 0.1439 -0.7297 -0.3763 + 5874TIP3 H139641 6.905 3.822 2.284 -0.7025 -0.8530 -0.8436 + 5874TIP3 H239642 6.866 3.694 2.355 0.3538 -0.8777 -0.2863 + 5875TIP3 OH239643 4.793 2.641 7.335 -0.2851 0.4586 -0.3624 + 5875TIP3 H139644 4.766 2.551 7.316 -0.8207 0.7957 -1.2459 + 5875TIP3 H239645 4.761 2.692 7.261 1.3735 1.1404 -0.6695 + 5876TIP3 OH239646 5.321 2.542 2.336 -0.6027 0.9273 -0.1471 + 5876TIP3 H139647 5.322 2.465 2.280 0.2216 0.9264 -0.1541 + 5876TIP3 H239648 5.363 2.513 2.417 -0.4761 1.3071 -0.0744 + 5877TIP3 OH239649 6.954 4.522 7.019 -0.3499 -0.1499 0.5307 + 5877TIP3 H139650 6.945 4.612 6.988 0.5759 -0.3677 -0.3963 + 5877TIP3 H239651 6.864 4.489 7.020 -0.4371 -0.2066 -2.1955 + 5878TIP3 OH239652 0.987 3.229 3.043 0.0520 -0.5333 0.1635 + 5878TIP3 H139653 0.979 3.278 3.124 1.6218 -0.9707 0.6150 + 5878TIP3 H239654 1.050 3.279 2.990 -2.2081 0.6966 -1.5734 + 5879TIP3 OH239655 3.872 0.316 8.397 0.1327 0.0028 -0.1468 + 5879TIP3 H139656 3.831 0.369 8.329 -0.5766 -2.0547 -1.3964 + 5879TIP3 H239657 3.868 0.227 8.364 0.0318 -1.0534 2.4892 + 5880TIP3 OH239658 4.206 1.595 9.424 -0.0420 -0.0677 0.4404 + 5880TIP3 H139659 4.270 1.525 9.435 1.1462 1.0373 0.8116 + 5880TIP3 H239660 4.164 1.577 9.339 -0.5206 -1.7906 1.0128 + 5881TIP3 OH239661 2.957 0.897 9.515 -0.1543 0.1621 0.2258 + 5881TIP3 H139662 2.898 0.955 9.562 0.8430 2.0449 -0.6986 + 5881TIP3 H239663 2.947 0.922 9.423 0.5688 -0.8995 -0.1597 + 5882TIP3 OH239664 5.625 4.908 7.896 0.6088 0.5361 0.6136 + 5882TIP3 H139665 5.584 4.968 7.958 0.1715 -0.0671 0.9246 + 5882TIP3 H239666 5.678 4.850 7.951 -0.4393 -0.5343 0.5419 + 5883TIP3 OH239667 5.541 3.228 9.319 -0.0732 -0.4397 0.2812 + 5883TIP3 H139668 5.460 3.233 9.268 0.4581 1.0089 -0.4711 + 5883TIP3 H239669 5.514 3.189 9.402 -1.0799 -2.2497 -0.8198 + 5884TIP3 OH239670 6.738 2.963 8.287 -0.0982 -0.7702 0.7146 + 5884TIP3 H139671 6.767 2.954 8.196 0.3485 0.1935 0.7453 + 5884TIP3 H239672 6.783 3.042 8.318 0.5877 -1.6717 2.0962 + 5885TIP3 OH239673 3.745 1.843 7.959 0.0978 0.3837 -0.2901 + 5885TIP3 H139674 3.815 1.907 7.945 1.5563 -1.2994 -0.9932 + 5885TIP3 H239675 3.790 1.759 7.966 -1.8460 -0.7259 -0.4369 + 5886TIP3 OH239676 4.147 5.602 2.854 0.7537 -0.7404 -0.5842 + 5886TIP3 H139677 4.090 5.542 2.903 1.7384 -1.9589 -0.8584 + 5886TIP3 H239678 4.197 5.647 2.921 1.2624 -1.5401 -0.4100 + 5887TIP3 OH239679 0.402 1.282 8.965 0.3850 -0.7063 0.1445 + 5887TIP3 H139680 0.458 1.215 8.925 0.3893 -0.5196 -0.1681 + 5887TIP3 H239681 0.356 1.321 8.891 1.6216 0.7972 0.1119 + 5888TIP3 OH239682 3.187 3.917 8.513 -0.1310 0.3893 -0.2118 + 5888TIP3 H139683 3.094 3.937 8.501 -0.1437 1.4943 1.4507 + 5888TIP3 H239684 3.222 3.993 8.558 1.3601 -0.4804 0.1521 + 5889TIP3 OH239685 3.471 0.321 7.908 0.1444 0.3714 -0.3137 + 5889TIP3 H139686 3.497 0.230 7.895 0.4628 0.1866 1.4327 + 5889TIP3 H239687 3.394 0.333 7.852 -1.7799 -1.8617 1.6881 + 5890TIP3 OH239688 3.494 1.698 7.563 -0.1753 0.2023 -0.2257 + 5890TIP3 H139689 3.539 1.767 7.610 -0.4686 -0.5520 1.2227 + 5890TIP3 H239690 3.540 1.691 7.479 0.3468 1.5863 -0.0696 + 5891TIP3 OH239691 4.463 0.800 8.243 0.5921 -0.2727 0.0624 + 5891TIP3 H139692 4.457 0.714 8.203 0.8437 -0.7982 1.1189 + 5891TIP3 H239693 4.375 0.836 8.236 0.6993 -0.1991 -1.2391 + 5892TIP3 OH239694 3.498 5.188 8.378 0.0712 -0.4109 -0.3287 + 5892TIP3 H139695 3.591 5.177 8.395 -0.0033 -1.0307 -0.3190 + 5892TIP3 H239696 3.466 5.237 8.454 0.1010 -1.5380 0.4288 + 5893TIP3 OH239697 5.704 1.753 6.622 -0.6602 -0.2249 -0.3766 + 5893TIP3 H139698 5.699 1.680 6.560 -1.1736 -1.3742 0.9612 + 5893TIP3 H239699 5.623 1.803 6.606 -1.2594 -1.0522 0.0010 + 5894TIP3 OH239700 2.463 2.793 9.871 0.3084 0.2542 0.3535 + 5894TIP3 H139701 2.440 2.811 9.962 -1.1600 -0.8349 0.2236 + 5894TIP3 H239702 2.528 2.860 9.849 0.8125 0.4432 2.2342 + 5895TIP3 OH239703 5.780 5.487 0.898 0.0811 -0.2017 -0.3436 + 5895TIP3 H139704 5.783 5.403 0.944 -0.5738 0.2569 0.5831 + 5895TIP3 H239705 5.786 5.553 0.968 -3.8733 0.5711 -0.4651 + 5896TIP3 OH239706 3.356 7.130 2.389 0.0153 0.0609 -0.1626 + 5896TIP3 H139707 3.276 7.090 2.423 0.3730 -0.7578 -0.2620 + 5896TIP3 H239708 3.374 7.202 2.449 -1.4650 1.0375 -0.8343 + 5897TIP3 OH239709 2.606 0.231 0.369 -0.1662 0.1631 0.1834 + 5897TIP3 H139710 2.598 0.141 0.336 3.6098 -0.0876 -0.5194 + 5897TIP3 H239711 2.616 0.285 0.291 1.5108 0.5823 0.6449 + 5898TIP3 OH239712 7.482 1.107 6.576 -0.5566 0.2100 -0.1704 + 5898TIP3 H139713 7.528 1.045 6.519 -0.3753 0.4980 -0.3383 + 5898TIP3 H239714 7.392 1.074 6.579 -0.7758 0.6375 -1.2844 + 5899TIP3 OH239715 1.921 4.735 7.581 0.4020 -1.0162 0.4594 + 5899TIP3 H139716 1.969 4.729 7.663 1.0046 0.8941 0.3146 + 5899TIP3 H239717 1.835 4.697 7.599 0.7008 -1.0816 1.8189 + 5900TIP3 OH239718 4.070 0.485 2.149 -0.0078 0.1781 0.2433 + 5900TIP3 H139719 4.047 0.462 2.239 0.8807 -0.0765 0.4064 + 5900TIP3 H239720 4.152 0.533 2.156 2.0479 -2.9328 -0.6751 + 5901TIP3 OH239721 4.557 2.647 8.528 0.2702 0.3395 0.0322 + 5901TIP3 H139722 4.486 2.631 8.466 0.1266 0.6099 0.1274 + 5901TIP3 H239723 4.626 2.687 8.475 1.3684 -2.1945 -0.6318 + 5902TIP3 OH239724 3.740 1.989 9.139 0.4093 -0.1057 -0.5696 + 5902TIP3 H139725 3.659 2.002 9.090 -0.2180 0.0379 0.4578 + 5902TIP3 H239726 3.787 2.073 9.131 -1.2678 1.1830 1.8323 + 5903TIP3 OH239727 5.521 1.332 7.785 0.3148 -0.3478 0.0280 + 5903TIP3 H139728 5.600 1.288 7.752 0.0984 -1.0806 0.4832 + 5903TIP3 H239729 5.459 1.261 7.801 -1.0018 0.3268 -1.7882 + 5904TIP3 OH239730 0.517 4.924 7.937 -0.4424 0.2194 -1.0639 + 5904TIP3 H139731 0.501 4.951 7.846 -1.1095 1.1386 -0.6929 + 5904TIP3 H239732 0.606 4.952 7.955 -0.4510 0.4091 -1.3077 + 5905TIP3 OH239733 0.638 3.761 3.306 0.0593 0.4980 0.4415 + 5905TIP3 H139734 0.629 3.780 3.399 0.2694 1.3727 0.2985 + 5905TIP3 H239735 0.727 3.791 3.284 0.0024 0.3288 -0.0402 + 5906TIP3 OH239736 2.309 1.293 7.099 -0.3794 -0.1210 0.2895 + 5906TIP3 H139737 2.277 1.381 7.082 1.2644 1.0501 2.8229 + 5906TIP3 H239738 2.233 1.237 7.084 -1.8338 1.8360 -0.0248 + 5907TIP3 OH239739 1.980 6.252 1.178 0.3057 -0.4699 -0.1406 + 5907TIP3 H139740 2.002 6.161 1.194 0.4646 -0.5622 -0.8580 + 5907TIP3 H239741 2.040 6.281 1.110 2.1449 0.9960 1.9556 + 5908TIP3 OH239742 0.153 0.917 2.046 0.3811 -0.5930 -0.3023 + 5908TIP3 H139743 0.079 0.946 1.994 -2.0670 -2.5491 1.8086 + 5908TIP3 H239744 0.175 0.830 2.011 1.7696 -0.0057 -0.9528 + 5909TIP3 OH239745 5.487 1.399 7.207 -0.3266 0.8360 0.6366 + 5909TIP3 H139746 5.481 1.358 7.121 -1.7995 0.8083 0.7374 + 5909TIP3 H239747 5.441 1.340 7.266 0.5750 0.9049 1.4370 + 5910TIP3 OH239748 7.008 0.562 9.136 -0.2010 -0.8380 -0.4299 + 5910TIP3 H139749 7.046 0.634 9.187 -0.1170 -0.1658 -1.4250 + 5910TIP3 H239750 7.075 0.540 9.072 -0.3181 -1.6623 -0.2754 + 5911TIP3 OH239751 0.101 2.706 1.638 -0.7341 0.0738 0.4364 + 5911TIP3 H139752 0.083 2.673 1.550 -1.4261 -0.6077 0.8326 + 5911TIP3 H239753 0.133 2.795 1.623 0.7021 -0.5763 -0.6108 + 5912TIP3 OH239754 0.194 2.714 7.390 0.4677 -0.8973 -0.2870 + 5912TIP3 H139755 0.115 2.714 7.445 -0.6746 -2.0895 -1.8416 + 5912TIP3 H239756 0.221 2.806 7.387 -0.6427 -0.5244 0.5839 + 5913TIP3 OH239757 7.532 3.001 2.377 0.1607 -0.0971 0.2919 + 5913TIP3 H139758 7.600 2.944 2.411 1.3591 2.2621 2.1953 + 5913TIP3 H239759 7.450 2.961 2.405 0.9736 -0.6390 2.0024 + 5914TIP3 OH239760 0.790 7.359 2.814 -0.4155 -0.0591 -0.1388 + 5914TIP3 H139761 0.803 7.444 2.773 -4.0802 0.0145 -1.5078 + 5914TIP3 H239762 0.774 7.379 2.906 -1.6753 0.8144 -0.5311 + 5915TIP3 OH239763 1.462 1.616 7.409 0.8420 -0.3882 -0.0053 + 5915TIP3 H139764 1.531 1.682 7.413 0.7096 0.0140 -2.3967 + 5915TIP3 H239765 1.451 1.600 7.315 -0.6061 -2.2698 0.4293 + 5916TIP3 OH239766 5.009 5.433 1.520 -0.3132 0.2385 -0.2604 + 5916TIP3 H139767 5.028 5.372 1.591 0.6890 0.6232 -0.1863 + 5916TIP3 H239768 5.057 5.397 1.445 -1.2669 -0.1010 -0.7186 + 5917TIP3 OH239769 2.549 3.835 8.043 0.6470 -0.4116 -0.5110 + 5917TIP3 H139770 2.558 3.845 7.948 1.0733 1.1249 -0.3265 + 5917TIP3 H239771 2.486 3.764 8.053 -0.0667 -0.0226 -1.9522 + 5918TIP3 OH239772 0.309 2.211 8.710 0.4622 -0.3930 -0.7249 + 5918TIP3 H139773 0.390 2.219 8.760 -0.1077 -1.4244 0.4348 + 5918TIP3 H239774 0.336 2.176 8.626 1.0683 -2.4628 0.2775 + 5919TIP3 OH239775 5.855 3.555 2.681 0.3290 0.1192 -0.0912 + 5919TIP3 H139776 5.848 3.604 2.598 -1.0547 1.0822 0.5534 + 5919TIP3 H239777 5.916 3.607 2.733 -0.7797 0.9555 0.4185 + 5920TIP3 OH239778 4.356 0.545 1.171 -0.2819 0.2133 -0.2845 + 5920TIP3 H139779 4.414 0.619 1.155 0.0722 0.3548 1.4644 + 5920TIP3 H239780 4.366 0.526 1.265 -1.0473 -1.4648 -0.4962 + 5921TIP3 OH239781 4.215 6.825 9.600 0.0759 0.2962 -0.1643 + 5921TIP3 H139782 4.121 6.841 9.600 0.0771 0.3099 -0.7866 + 5921TIP3 H239783 4.243 6.840 9.510 0.3487 -1.5655 -0.4296 + 5922TIP3 OH239784 3.619 3.825 7.028 0.4888 0.6698 -0.6564 + 5922TIP3 H139785 3.701 3.875 7.037 0.7145 0.3300 -0.8186 + 5922TIP3 H239786 3.590 3.843 6.938 1.1656 -0.3819 -1.1061 + 5923TIP3 OH239787 4.192 0.142 9.721 -0.2839 0.2199 -0.3538 + 5923TIP3 H139788 4.135 0.162 9.795 -0.9737 0.0419 -0.8289 + 5923TIP3 H239789 4.154 0.191 9.648 -0.4179 -0.6876 -0.9078 + 5924TIP3 OH239790 1.566 0.052 3.157 0.2719 0.3510 0.3501 + 5924TIP3 H139791 1.495 0.001 3.119 -1.4110 2.4985 0.4526 + 5924TIP3 H239792 1.611 0.091 3.082 1.2672 -0.7918 0.3019 + 5925TIP3 OH239793 1.414 4.691 9.620 0.4785 0.0182 -0.2126 + 5925TIP3 H139794 1.471 4.730 9.685 0.4353 0.1685 -0.2642 + 5925TIP3 H239795 1.421 4.749 9.544 0.9870 -0.4738 -0.5500 + 5926TIP3 OH239796 1.078 5.045 6.958 -0.6480 -0.3894 -0.7279 + 5926TIP3 H139797 1.076 5.121 7.015 -1.0965 -0.6918 -0.3341 + 5926TIP3 H239798 1.116 5.077 6.876 -0.0922 0.0726 -0.3001 + 5927TIP3 OH239799 3.736 4.344 7.845 0.4725 0.3587 -0.3703 + 5927TIP3 H139800 3.822 4.303 7.835 0.3247 -0.3459 1.0178 + 5927TIP3 H239801 3.744 4.427 7.799 0.5830 -1.4095 -3.9380 + 5928TIP3 OH239802 1.364 4.044 8.483 0.7514 0.1757 0.3231 + 5928TIP3 H139803 1.379 4.119 8.427 0.9318 1.7357 2.3522 + 5928TIP3 H239804 1.372 4.078 8.572 -1.0719 -1.8369 1.3583 + 5929TIP3 OH239805 6.358 5.115 1.436 -0.2571 -0.1371 -0.0866 + 5929TIP3 H139806 6.450 5.135 1.453 -0.2696 -0.1467 -0.0094 + 5929TIP3 H239807 6.354 5.099 1.341 -0.4485 1.3024 -0.3493 + 5930TIP3 OH239808 4.679 1.991 1.301 -0.0019 -0.6013 0.2126 + 5930TIP3 H139809 4.744 2.056 1.329 -0.3249 -0.0566 -0.2755 + 5930TIP3 H239810 4.715 1.953 1.221 0.6463 -1.7392 1.0207 + 5931TIP3 OH239811 0.521 6.295 7.630 -0.3624 -0.2394 -0.0271 + 5931TIP3 H139812 0.438 6.337 7.651 0.1735 0.2622 1.2128 + 5931TIP3 H239813 0.514 6.207 7.668 -1.1562 -1.0025 -1.8716 + 5932TIP3 OH239814 5.955 6.941 0.669 -0.4821 -0.3490 -0.2511 + 5932TIP3 H139815 5.917 6.854 0.679 0.8445 -0.7731 1.6679 + 5932TIP3 H239816 6.022 6.930 0.601 -0.6569 -0.7069 -0.3684 + 5933TIP3 OH239817 0.092 2.565 0.555 0.5588 0.0799 0.6269 + 5933TIP3 H139818 0.007 2.586 0.595 0.6040 -0.4805 1.0413 + 5933TIP3 H239819 0.147 2.540 0.629 0.5609 -1.2675 0.2054 + 5934TIP3 OH239820 6.952 2.777 1.438 0.5187 -0.8253 -0.0886 + 5934TIP3 H139821 7.022 2.726 1.398 1.5493 0.8571 -0.5268 + 5934TIP3 H239822 6.985 2.798 1.525 0.7526 0.2816 -0.4292 + 5935TIP3 OH239823 7.527 3.735 9.505 0.4706 0.1420 0.5089 + 5935TIP3 H139824 7.449 3.698 9.545 0.6056 -0.1110 0.5410 + 5935TIP3 H239825 7.548 3.675 9.434 1.5364 -0.6660 1.4657 + 5936TIP3 OH239826 0.664 2.522 0.889 -0.0479 -0.3214 0.0259 + 5936TIP3 H139827 0.744 2.469 0.880 -1.0952 -2.3410 1.6815 + 5936TIP3 H239828 0.696 2.609 0.913 1.6874 -0.6857 -0.7646 + 5937TIP3 OH239829 0.488 0.680 8.146 0.0384 -0.1311 0.4016 + 5937TIP3 H139830 0.410 0.634 8.178 1.0279 -1.2691 1.2533 + 5937TIP3 H239831 0.490 0.662 8.052 1.5008 -3.6694 0.9735 + 5938TIP3 OH239832 2.699 1.099 1.041 -0.5003 0.2338 0.0888 + 5938TIP3 H139833 2.612 1.107 1.080 -0.7890 1.1870 -0.7002 + 5938TIP3 H239834 2.740 1.027 1.088 -2.3144 -1.3655 -0.6465 + 5939TIP3 OH239835 1.709 4.837 7.943 -0.6158 -0.0134 0.2236 + 5939TIP3 H139836 1.684 4.769 7.880 -1.5021 -0.9424 1.5390 + 5939TIP3 H239837 1.745 4.789 8.017 0.3323 1.0653 0.4881 + 5940TIP3 OH239838 4.145 2.975 7.046 -0.1177 -0.0084 0.2653 + 5940TIP3 H139839 4.058 3.013 7.040 0.4432 1.1636 -0.7632 + 5940TIP3 H239840 4.186 2.993 6.962 0.8416 -1.2821 0.4161 + 5941TIP3 OH239841 4.896 5.661 9.345 -0.2724 0.3788 -0.0171 + 5941TIP3 H139842 4.898 5.610 9.425 1.8229 1.4332 0.6863 + 5941TIP3 H239843 4.840 5.611 9.286 0.6837 -2.0959 1.0301 + 5942TIP3 OH239844 3.643 7.584 7.779 0.2233 -0.6508 0.1308 + 5942TIP3 H139845 3.563 7.573 7.832 -0.1516 -0.0332 -0.2983 + 5942TIP3 H239846 3.616 7.642 7.708 1.3532 0.4949 0.6106 + 5943TIP3 OH239847 2.015 7.231 1.791 -0.1542 0.1179 -0.3887 + 5943TIP3 H139848 2.055 7.312 1.823 0.5293 0.0237 -0.9922 + 5943TIP3 H239849 2.075 7.161 1.819 -1.1558 -0.2829 0.8506 + 5944TIP3 OH239850 6.686 0.576 9.511 0.3515 -0.0894 0.1623 + 5944TIP3 H139851 6.615 0.552 9.452 1.2664 -1.2898 -0.4870 + 5944TIP3 H239852 6.654 0.550 9.598 -0.1707 -0.2094 -0.0595 + 5945TIP3 OH239853 6.273 3.080 7.498 -0.0973 0.1578 -0.5441 + 5945TIP3 H139854 6.331 3.025 7.446 0.6563 -0.9854 1.3907 + 5945TIP3 H239855 6.186 3.063 7.462 -0.3307 -4.4627 1.4710 + 5946TIP3 OH239856 7.169 6.599 8.075 0.1951 0.1645 -0.0985 + 5946TIP3 H139857 7.148 6.648 8.154 -0.6459 -0.1391 -0.1266 + 5946TIP3 H239858 7.230 6.656 8.027 2.0971 -0.3887 1.5425 + 5947TIP3 OH239859 6.615 6.672 2.857 0.2350 -0.1782 0.0305 + 5947TIP3 H139860 6.526 6.656 2.887 0.0356 -1.9928 -1.3367 + 5947TIP3 H239861 6.663 6.592 2.881 0.8668 -0.2649 -1.4004 + 5948TIP3 OH239862 6.874 0.487 2.716 -0.5026 0.1905 0.0282 + 5948TIP3 H139863 6.906 0.577 2.707 -0.9192 0.3159 -0.1907 + 5948TIP3 H239864 6.881 0.468 2.810 0.6348 0.0597 -0.0595 + 5949TIP3 OH239865 4.113 4.764 0.528 -0.3545 -0.5663 -0.0042 + 5949TIP3 H139866 4.204 4.736 0.535 -0.0409 -0.4284 -2.5897 + 5949TIP3 H239867 4.061 4.685 0.545 0.2379 -0.7493 1.0082 + 5950TIP3 OH239868 0.947 5.298 0.706 -0.0970 -0.7677 -0.2868 + 5950TIP3 H139869 0.855 5.297 0.681 -0.3247 0.4899 0.4357 + 5950TIP3 H239870 0.971 5.206 0.711 -1.1782 -1.1086 -0.9430 + 5951TIP3 OH239871 4.371 0.033 7.524 0.5634 0.0111 -0.4750 + 5951TIP3 H139872 4.306 0.098 7.552 -0.3726 0.0435 -2.5146 + 5951TIP3 H239873 4.424 0.079 7.459 -0.2502 -1.2729 -2.1223 + 5952TIP3 OH239874 4.302 6.524 1.766 -0.2704 0.3054 -0.3259 + 5952TIP3 H139875 4.321 6.475 1.846 0.6741 1.6398 0.3063 + 5952TIP3 H239876 4.249 6.598 1.795 -0.0475 0.7202 -0.9502 + 5953TIP3 OH239877 5.891 4.432 8.692 -0.3657 -0.4696 -0.7519 + 5953TIP3 H139878 5.893 4.380 8.773 -2.2935 -1.1274 -1.0768 + 5953TIP3 H239879 5.930 4.516 8.716 1.6279 -1.5694 0.1278 + 5954TIP3 OH239880 0.992 2.530 3.093 -0.0352 0.5218 -0.0209 + 5954TIP3 H139881 1.041 2.551 3.014 -0.2767 1.2677 0.0229 + 5954TIP3 H239882 1.024 2.443 3.118 1.3732 1.0380 0.0914 + 5955TIP3 OH239883 7.040 6.516 0.622 -0.2347 -0.2237 0.3220 + 5955TIP3 H139884 7.020 6.463 0.545 0.1208 0.1670 -0.0392 + 5955TIP3 H239885 7.085 6.456 0.681 -1.0543 -0.6890 0.4903 + 5956TIP3 OH239886 1.629 6.933 0.204 0.0514 0.2253 0.0110 + 5956TIP3 H139887 1.629 7.022 0.170 -2.4072 0.9793 1.7136 + 5956TIP3 H239888 1.568 6.886 0.147 -1.3674 0.5928 1.1723 + 5957TIP3 OH239889 1.634 0.389 1.595 0.1237 0.2849 -0.1881 + 5957TIP3 H139890 1.585 0.345 1.526 -1.5204 0.3527 0.8822 + 5957TIP3 H239891 1.568 0.413 1.660 1.2502 2.4341 0.2661 + 5958TIP3 OH239892 2.561 5.145 9.533 -0.7287 -0.0858 0.0045 + 5958TIP3 H139893 2.646 5.113 9.501 -0.8779 -1.0977 0.5725 + 5958TIP3 H239894 2.520 5.068 9.573 -0.9174 0.9267 1.8329 + 5959TIP3 OH239895 5.860 7.331 8.450 -0.1946 -0.1423 -0.1106 + 5959TIP3 H139896 5.950 7.360 8.462 -0.1984 -0.2748 0.2739 + 5959TIP3 H239897 5.810 7.382 8.514 -0.7780 1.7125 -1.9570 + 5960TIP3 OH239898 0.990 1.685 2.231 0.2370 -0.3090 0.1863 + 5960TIP3 H139899 0.970 1.753 2.167 -1.1897 -0.7680 0.1138 + 5960TIP3 H239900 0.906 1.662 2.269 0.6738 -2.1051 0.1626 + 5961TIP3 OH239901 1.296 4.664 0.693 -0.1294 0.4133 0.1631 + 5961TIP3 H139902 1.333 4.725 0.629 2.1680 -1.1700 -0.1260 + 5961TIP3 H239903 1.301 4.579 0.650 -0.4417 -0.3994 1.6822 + 5962TIP3 OH239904 2.405 3.342 0.480 -0.2344 -0.1705 0.4908 + 5962TIP3 H139905 2.338 3.372 0.543 0.4120 -0.1276 1.1730 + 5962TIP3 H239906 2.356 3.291 0.416 -1.0812 0.7264 0.3842 + 5963TIP3 OH239907 1.391 0.164 7.298 0.2737 0.0710 0.2403 + 5963TIP3 H139908 1.325 0.229 7.273 0.5710 -0.3379 -1.8293 + 5963TIP3 H239909 1.339 0.087 7.323 -0.0936 -0.3641 -1.7011 + 5964TIP3 OH239910 4.119 1.002 2.416 -0.1659 1.0849 0.3161 + 5964TIP3 H139911 4.086 0.919 2.452 0.1605 1.1554 0.7789 + 5964TIP3 H239912 4.178 1.036 2.483 1.2577 0.7123 -0.6879 + 5965TIP3 OH239913 1.393 5.892 7.114 -0.3272 0.0107 -0.5093 + 5965TIP3 H139914 1.403 5.859 7.025 2.7737 -0.9317 0.0570 + 5965TIP3 H239915 1.372 5.814 7.166 2.5311 -0.4081 0.1735 + 5966TIP3 OH239916 4.145 6.719 7.072 -0.4788 0.0495 -0.1927 + 5966TIP3 H139917 4.111 6.773 7.001 -0.6965 -0.5869 -0.5854 + 5966TIP3 H239918 4.079 6.650 7.084 -0.2835 -0.0448 0.3971 + 5967TIP3 OH239919 4.414 6.990 1.879 0.1616 -0.1604 -0.7395 + 5967TIP3 H139920 4.429 6.955 1.967 0.7599 -3.2017 -1.9262 + 5967TIP3 H239921 4.490 6.961 1.829 -0.2986 1.2668 -2.3404 + 5968TIP3 OH239922 4.701 3.804 7.512 -0.2077 0.0533 0.5999 + 5968TIP3 H139923 4.781 3.823 7.562 -0.7273 -0.4399 1.6567 + 5968TIP3 H239924 4.641 3.875 7.534 0.3246 1.1169 -1.1668 + 5969TIP3 OH239925 2.551 1.065 7.652 -0.8138 -0.3381 -0.1995 + 5969TIP3 H139926 2.522 1.052 7.562 -0.0739 -0.9389 -0.3598 + 5969TIP3 H239927 2.482 1.118 7.692 -1.6291 -0.8963 -0.8404 + 5970TIP3 OH239928 4.883 5.000 0.910 0.3372 -0.0041 -0.4566 + 5970TIP3 H139929 4.940 5.007 0.986 2.0410 1.1542 -1.7592 + 5970TIP3 H239930 4.809 5.058 0.930 -0.2498 -1.2239 1.0856 + 5971TIP3 OH239931 6.177 7.588 2.962 -0.1864 -0.1319 -0.4041 + 5971TIP3 H139932 6.090 7.603 2.925 -0.9831 2.7598 2.1751 + 5971TIP3 H239933 6.226 7.668 2.940 1.4003 -1.1140 -0.6080 + 5972TIP3 OH239934 2.323 7.322 0.029 -0.2250 0.5227 0.6563 + 5972TIP3 H139935 2.255 7.262 0.059 0.3337 -1.1716 -1.3040 + 5972TIP3 H239936 2.275 7.389 -0.021 -0.4930 -0.8735 -1.0519 + 5973TIP3 OH239937 6.806 1.619 8.888 0.0767 -0.3664 -0.0856 + 5973TIP3 H139938 6.876 1.604 8.952 0.3755 -0.4341 -0.4236 + 5973TIP3 H239939 6.819 1.550 8.822 1.8489 1.6841 -2.0097 + 5974TIP3 OH239940 7.003 4.143 1.870 0.4650 -0.1877 -0.0843 + 5974TIP3 H139941 7.097 4.138 1.854 0.3146 -0.0903 -1.0900 + 5974TIP3 H239942 6.995 4.160 1.964 1.5093 1.6578 -0.2808 + 5975TIP3 OH239943 6.840 3.686 2.796 -0.5732 -0.3414 -0.1859 + 5975TIP3 H139944 6.857 3.593 2.780 -2.3597 -0.4686 -1.6663 + 5975TIP3 H239945 6.918 3.731 2.763 0.3631 -1.2919 0.6619 + 5976TIP3 OH239946 0.489 7.115 0.727 0.0814 0.0092 0.0815 + 5976TIP3 H139947 0.496 7.075 0.640 0.5825 1.1309 -0.4145 + 5976TIP3 H239948 0.524 7.049 0.786 2.5263 0.2889 -0.9034 + 5977TIP3 OH239949 2.642 2.381 7.530 -0.2871 0.3463 -0.8753 + 5977TIP3 H139950 2.722 2.336 7.502 -0.9668 -1.9193 0.6091 + 5977TIP3 H239951 2.673 2.452 7.586 0.7012 -0.2056 -0.7037 + 5978TIP3 OH239952 0.052 6.475 1.608 0.2452 0.3846 0.5734 + 5978TIP3 H139953 -0.043 6.472 1.618 0.2882 0.0062 0.8912 + 5978TIP3 H239954 0.081 6.535 1.677 0.2140 0.7456 0.2778 + 5979TIP3 OH239955 5.181 2.177 0.506 -0.3630 -0.3194 0.1055 + 5979TIP3 H139956 5.095 2.193 0.467 -1.2826 -1.3407 1.6214 + 5979TIP3 H239957 5.169 2.098 0.559 1.5813 -0.6157 0.1699 + 5980TIP3 OH239958 5.219 6.462 2.345 -0.7993 0.0433 -0.2867 + 5980TIP3 H139959 5.170 6.385 2.318 0.8996 -0.4840 -2.0806 + 5980TIP3 H239960 5.311 6.437 2.338 -0.2119 1.5858 1.1295 + 5981TIP3 OH239961 7.480 4.771 7.953 -0.0118 0.1749 -0.2812 + 5981TIP3 H139962 7.466 4.736 8.041 -0.5054 1.5694 0.2296 + 5981TIP3 H239963 7.415 4.726 7.899 -0.0914 -0.2719 0.1739 + 5982TIP3 OH239964 1.150 6.251 7.159 0.0225 -0.2334 -0.3217 + 5982TIP3 H139965 1.116 6.166 7.187 0.3679 -0.3026 -0.0993 + 5982TIP3 H239966 1.077 6.292 7.113 -0.0787 -0.7423 -0.6294 + 5983TIP3 OH239967 5.194 7.077 2.436 -0.1929 -0.0756 0.2699 + 5983TIP3 H139968 5.281 7.096 2.403 -0.6272 0.3089 -0.7005 + 5983TIP3 H239969 5.138 7.075 2.358 -0.8981 -1.2155 0.7745 + 5984TIP3 OH239970 4.893 0.283 9.431 0.1986 0.4406 -0.4724 + 5984TIP3 H139971 4.888 0.302 9.337 -1.0887 -1.7848 -0.9205 + 5984TIP3 H239972 4.986 0.293 9.452 0.5147 0.9476 -1.9790 + 5985TIP3 OH239973 0.333 5.989 2.251 -0.1620 -0.6781 -0.0159 + 5985TIP3 H139974 0.357 5.904 2.212 0.6024 0.6382 -2.6851 + 5985TIP3 H239975 0.416 6.036 2.260 -0.8037 0.8083 -1.3280 + 5986TIP3 OH239976 5.599 4.353 8.062 -0.2617 0.2157 0.0185 + 5986TIP3 H139977 5.521 4.299 8.066 0.1027 -0.2541 1.1352 + 5986TIP3 H239978 5.594 4.409 8.139 -0.8066 2.0591 -1.3002 + 5987TIP3 OH239979 6.078 6.424 1.675 0.0341 -0.4317 0.1105 + 5987TIP3 H139980 6.043 6.506 1.639 -0.0201 -0.0719 0.9504 + 5987TIP3 H239981 6.153 6.403 1.619 -0.7834 -0.5611 -0.9659 + 5988TIP3 OH239982 4.078 3.055 0.010 -0.3273 -0.8075 0.1045 + 5988TIP3 H139983 4.152 2.994 0.012 -0.5315 -1.0845 -0.6632 + 5988TIP3 H239984 4.052 3.063 0.102 1.6145 0.4774 0.6236 + 5989TIP3 OH239985 3.806 4.546 8.640 0.5183 -0.7364 -0.6595 + 5989TIP3 H139986 3.891 4.506 8.653 1.6402 1.5837 -0.2602 + 5989TIP3 H239987 3.809 4.581 8.551 -0.5166 -1.6872 -1.0909 + 5990TIP3 OH239988 1.143 1.368 2.267 -0.0016 0.2988 -0.0758 + 5990TIP3 H139989 1.093 1.371 2.349 1.6475 1.0351 0.9666 + 5990TIP3 H239990 1.226 1.412 2.288 0.3428 0.8023 -2.2411 + 5991TIP3 OH239991 7.330 7.460 7.697 -0.6379 0.4575 0.0804 + 5991TIP3 H139992 7.290 7.375 7.715 -0.9829 1.0718 2.5252 + 5991TIP3 H239993 7.259 7.522 7.706 0.0222 1.1905 0.3232 + 5992TIP3 OH239994 3.883 3.446 8.343 -0.3060 0.1105 0.1273 + 5992TIP3 H139995 3.813 3.489 8.391 -0.2084 0.6970 -0.2520 + 5992TIP3 H239996 3.929 3.516 8.298 1.2038 -0.1313 1.2190 + 5993TIP3 OH239997 3.904 7.592 2.881 -0.5365 0.0564 -0.0178 + 5993TIP3 H139998 3.925 7.517 2.937 -1.9178 -0.0657 0.3694 + 5993TIP3 H239999 3.917 7.559 2.792 1.8342 0.2999 0.1614 + 5994TIP3 OH240000 2.220 1.619 1.811 0.2538 0.4616 -0.1593 + 5994TIP3 H140001 2.153 1.656 1.867 -0.3213 0.3484 -0.7588 + 5994TIP3 H240002 2.303 1.651 1.848 0.0281 -1.0931 1.8506 + 5995TIP3 OH240003 5.154 5.991 9.627 -0.8839 -0.7844 0.1585 + 5995TIP3 H140004 5.169 6.070 9.678 -1.9440 0.4846 -1.4049 + 5995TIP3 H240005 5.240 5.950 9.619 0.1630 1.4669 -0.9582 + 5996TIP3 OH240006 2.900 0.664 8.247 0.6350 -0.1589 0.1825 + 5996TIP3 H140007 2.854 0.729 8.301 0.3346 -1.8356 2.0442 + 5996TIP3 H240008 2.894 0.699 8.158 -1.6614 1.1628 0.7639 + 5997TIP3 OH240009 3.900 5.584 2.552 0.2385 -0.1478 -0.2366 + 5997TIP3 H140010 3.917 5.654 2.614 -0.0369 -0.5690 0.3194 + 5997TIP3 H240011 3.806 5.568 2.559 0.3062 -0.5929 -0.3438 + 5998TIP3 OH240012 4.651 7.357 7.961 0.0882 -0.2264 0.2617 + 5998TIP3 H140013 4.742 7.363 7.931 0.5502 0.6129 1.7043 + 5998TIP3 H240014 4.627 7.265 7.949 0.9236 -0.3327 -0.6845 + 5999TIP3 OH240015 7.228 4.075 8.551 -0.4585 -0.3323 -0.0385 + 5999TIP3 H140016 7.165 4.003 8.563 -0.2254 -0.5479 -0.0859 + 5999TIP3 H240017 7.297 4.057 8.616 -0.9875 0.5124 0.7817 + 6000TIP3 OH240018 5.527 5.888 0.469 -0.0672 0.4145 -0.0922 + 6000TIP3 H140019 5.447 5.853 0.508 -0.1316 0.5917 -0.0686 + 6000TIP3 H240020 5.583 5.909 0.544 -0.2512 0.8993 -0.0889 + 6001TIP3 OH240021 4.214 7.085 9.432 0.1484 -0.5974 -0.4459 + 6001TIP3 H140022 4.203 7.164 9.380 -3.2178 0.4240 1.4526 + 6001TIP3 H240023 4.169 7.017 9.381 0.5725 -0.6301 -0.7830 + 6002TIP3 OH240024 2.273 6.678 9.411 -0.1300 0.1722 -0.3001 + 6002TIP3 H140025 2.356 6.629 9.413 -2.0137 -3.3233 1.1799 + 6002TIP3 H240026 2.254 6.696 9.503 -1.3819 0.2228 -0.5575 + 6003TIP3 OH240027 3.915 1.423 8.679 -0.1855 -0.3124 -0.5606 + 6003TIP3 H140028 3.923 1.330 8.699 -0.7557 0.0976 1.9383 + 6003TIP3 H240029 3.908 1.427 8.584 -0.8141 -2.8652 -0.6900 + 6004TIP3 OH240030 7.349 7.034 7.484 0.6735 0.6840 -0.5202 + 6004TIP3 H140031 7.288 7.045 7.411 -0.6449 -0.5797 0.3359 + 6004TIP3 H240032 7.317 6.956 7.531 1.4151 1.5008 1.4542 + 6005TIP3 OH240033 5.588 4.061 0.657 -0.5291 0.1904 -0.8792 + 6005TIP3 H140034 5.495 4.081 0.648 -0.6688 -0.2060 -0.3392 + 6005TIP3 H240035 5.595 3.969 0.633 -0.1889 0.3580 -1.4425 + 6006TIP3 OH240036 6.835 1.956 1.003 -0.1583 0.5266 -0.3874 + 6006TIP3 H140037 6.870 1.966 0.914 0.2059 2.4399 -0.0924 + 6006TIP3 H240038 6.748 1.919 0.991 0.5080 -0.7796 -1.4091 + 6007TIP3 OH240039 7.364 3.689 0.318 -0.0123 0.0842 0.1387 + 6007TIP3 H140040 7.359 3.598 0.348 0.2963 -1.1215 -3.1170 + 6007TIP3 H240041 7.458 3.704 0.302 -0.2213 0.4255 -0.8136 + 6008TIP3 OH240042 1.505 3.509 1.556 0.2335 0.0017 -0.1806 + 6008TIP3 H140043 1.483 3.426 1.597 1.1806 -0.3617 -0.3760 + 6008TIP3 H240044 1.446 3.573 1.597 0.1156 -0.6118 0.6227 + 6009TIP3 OH240045 1.029 1.807 9.864 -0.6108 0.1096 -0.5145 + 6009TIP3 H140046 0.953 1.786 9.809 -0.6311 -1.0432 -0.0674 + 6009TIP3 H240047 1.095 1.838 9.802 -0.3941 -1.8331 -1.3303 + 6010TIP3 OH240048 0.325 0.634 3.319 0.2691 0.2368 -0.2269 + 6010TIP3 H140049 0.279 0.717 3.303 1.1070 0.7670 0.0554 + 6010TIP3 H240050 0.417 0.656 3.308 0.6013 -0.3185 1.3052 + 6011TIP3 OH240051 0.854 3.753 2.418 0.0590 -0.1521 -0.2454 + 6011TIP3 H140052 0.784 3.803 2.461 -0.6931 0.5638 -2.1801 + 6011TIP3 H240053 0.929 3.762 2.476 -0.8293 1.0120 0.7751 + 6012TIP3 OH240054 6.631 6.123 8.135 0.0515 0.4604 -0.6529 + 6012TIP3 H140055 6.661 6.123 8.044 3.6233 1.2567 0.3880 + 6012TIP3 H240056 6.650 6.035 8.167 -0.0304 0.5592 -0.3268 + 6013TIP3 OH240057 0.405 0.690 1.635 0.3949 0.2880 -0.2060 + 6013TIP3 H140058 0.392 0.745 1.712 -0.2615 -1.5411 1.0598 + 6013TIP3 H240059 0.484 0.724 1.593 -0.8298 3.1466 -0.3857 + 6014TIP3 OH240060 0.603 2.630 1.670 -0.2743 0.5220 0.0628 + 6014TIP3 H140061 0.529 2.688 1.693 -0.2714 0.7900 -0.5964 + 6014TIP3 H240062 0.564 2.543 1.664 -0.8346 0.8489 -1.6510 + 6015TIP3 OH240063 3.427 3.723 0.606 0.4015 -0.5970 0.0066 + 6015TIP3 H140064 3.392 3.812 0.612 1.0979 -0.4021 1.9698 + 6015TIP3 H240065 3.460 3.716 0.516 -0.2545 0.8839 -0.3845 + 6016TIP3 OH240066 4.156 4.428 0.338 0.1266 0.5344 0.1289 + 6016TIP3 H140067 4.132 4.518 0.315 0.1153 0.4293 -0.2693 + 6016TIP3 H240068 4.224 4.404 0.275 -1.2422 -0.4252 -1.0272 + 6017TIP3 OH240069 2.367 3.018 1.032 -0.0032 0.3696 0.2139 + 6017TIP3 H140070 2.299 2.962 0.993 0.5702 -0.0084 -0.2615 + 6017TIP3 H240071 2.398 3.072 0.959 2.0898 -1.3448 -0.2687 + 6018TIP3 OH240072 4.667 7.274 1.074 -0.0027 0.1288 0.1380 + 6018TIP3 H140073 4.645 7.186 1.044 -1.6265 0.3013 0.7021 + 6018TIP3 H240074 4.663 7.268 1.170 2.4453 0.2307 0.3288 + 6019TIP3 OH240075 2.714 4.079 7.960 0.1015 -0.1146 -0.5972 + 6019TIP3 H140076 2.703 4.035 8.044 -0.9042 -1.4783 -1.3901 + 6019TIP3 H240077 2.629 4.118 7.942 0.4786 0.6624 -0.7350 + 6020TIP3 OH240078 2.793 1.627 7.553 0.2305 -0.2432 -0.1937 + 6020TIP3 H140079 2.804 1.553 7.493 0.8316 -1.0044 0.8308 + 6020TIP3 H240080 2.873 1.679 7.543 -0.1706 0.2551 -0.8776 + 6021TIP3 OH240081 4.808 5.230 9.222 -0.5188 -0.5515 -0.0075 + 6021TIP3 H140082 4.814 5.186 9.137 2.3271 -1.7467 0.6804 + 6021TIP3 H240083 4.872 5.184 9.277 -0.3062 1.9050 1.9940 + 6022TIP3 OH240084 0.826 2.511 2.353 0.0747 0.3190 -0.0359 + 6022TIP3 H140085 0.799 2.423 2.327 1.6492 -0.9009 2.1234 + 6022TIP3 H240086 0.798 2.567 2.281 -0.2783 -2.0528 -1.8588 + 6023TIP3 OH240087 1.805 1.558 0.888 0.5307 -0.4509 -0.1104 + 6023TIP3 H140088 1.826 1.540 0.796 0.3866 0.9588 -0.4380 + 6023TIP3 H240089 1.773 1.475 0.921 0.3030 -0.9185 -1.4234 + 6024TIP3 OH240090 4.853 3.186 6.607 -0.4928 -0.5507 -0.0789 + 6024TIP3 H140091 4.807 3.102 6.606 2.8878 -2.5966 0.2727 + 6024TIP3 H240092 4.884 3.195 6.697 -2.3370 2.1633 0.4159 + 6025TIP3 OH240093 5.225 7.064 7.524 0.3837 -0.0427 0.2046 + 6025TIP3 H140094 5.161 7.135 7.529 -0.6626 -1.0053 0.8848 + 6025TIP3 H240095 5.295 7.090 7.584 0.2896 0.6726 0.0106 + 6026TIP3 OH240096 3.406 7.063 9.407 0.5210 -0.5140 -0.4219 + 6026TIP3 H140097 3.473 6.997 9.424 1.3429 1.1533 3.8702 + 6026TIP3 H240098 3.344 7.053 9.479 -1.7412 0.6642 -2.0779 + 6027TIP3 OH240099 4.572 2.499 7.812 0.2515 -0.6935 -0.0161 + 6027TIP3 H140100 4.519 2.544 7.878 -0.0541 -0.8326 -0.1611 + 6027TIP3 H240101 4.511 2.486 7.739 1.0158 0.9585 -0.9983 + 6028TIP3 OH240102 7.402 0.652 3.147 -0.0386 -0.1759 -0.3740 + 6028TIP3 H140103 7.345 0.595 3.198 1.3155 -1.8929 -0.6764 + 6028TIP3 H240104 7.386 0.739 3.182 -1.3273 -0.8813 0.9222 + 6029TIP3 OH240105 0.741 4.985 7.499 -0.2606 -0.2940 -0.4833 + 6029TIP3 H140106 0.815 5.013 7.552 -0.1989 -0.6469 -0.3814 + 6029TIP3 H240107 0.677 4.950 7.562 -0.9003 0.8387 -0.4778 + 6030TIP3 OH240108 4.731 4.550 8.034 0.1275 0.0109 -0.2905 + 6030TIP3 H140109 4.683 4.504 7.964 0.5363 -0.4222 -0.2912 + 6030TIP3 H240110 4.721 4.643 8.012 -0.1639 -0.0994 -0.6492 + 6031TIP3 OH240111 6.049 0.123 3.224 0.2537 -0.4985 0.1132 + 6031TIP3 H140112 5.965 0.106 3.266 0.9381 -0.8349 1.4016 + 6031TIP3 H240113 6.031 0.118 3.130 -1.4984 1.1010 0.2986 + 6032TIP3 OH240114 4.657 5.462 3.606 0.0220 -0.2168 -0.5791 + 6032TIP3 H140115 4.628 5.552 3.590 0.4735 0.0228 -0.0668 + 6032TIP3 H240116 4.581 5.408 3.582 -0.1426 0.2722 -1.2051 + 6033TIP3 OH240117 2.565 3.189 8.356 -0.3005 0.0323 -0.4085 + 6033TIP3 H140118 2.657 3.168 8.343 -0.4153 -0.0421 -1.1624 + 6033TIP3 H240119 2.525 3.176 8.270 -0.9072 0.6169 -0.2252 + 6034TIP3 OH240120 3.632 7.083 7.032 -0.2330 0.0180 -0.2550 + 6034TIP3 H140121 3.546 7.041 7.039 -0.0013 -0.4409 -0.1662 + 6034TIP3 H240122 3.655 7.075 6.939 -0.0714 -0.2823 -0.1887 + 6035TIP3 OH240123 1.766 6.576 1.067 0.3548 -0.0491 0.1605 + 6035TIP3 H140124 1.826 6.643 1.102 0.9853 0.5992 -1.9944 + 6035TIP3 H240125 1.710 6.554 1.141 1.9773 0.7730 1.7300 + 6036TIP3 OH240126 6.464 4.250 2.476 -0.0475 -0.5992 -0.6228 + 6036TIP3 H140127 6.515 4.252 2.394 0.5065 -1.4229 -0.3105 + 6036TIP3 H240128 6.516 4.195 2.535 -0.0004 0.6961 0.5875 + 6037TIP3 OH240129 5.251 0.992 9.974 0.2496 0.1841 0.0946 + 6037TIP3 H140130 5.238 1.070 9.920 1.4613 -0.0580 -0.5726 + 6037TIP3 H240131 5.207 0.921 9.926 -3.6020 0.8698 2.1483 + 6038TIP3 OH240132 4.832 6.912 8.132 0.5294 0.2215 0.1306 + 6038TIP3 H140133 4.769 6.875 8.070 -0.2112 -1.0618 1.5835 + 6038TIP3 H240134 4.896 6.957 8.077 -0.9818 0.5324 -1.4677 + 6039TIP3 OH240135 0.735 4.147 8.684 0.2421 0.2203 -0.8689 + 6039TIP3 H140136 0.717 4.083 8.753 2.4029 0.0514 -0.3834 + 6039TIP3 H240137 0.707 4.104 8.604 -0.6983 -0.2850 -0.2946 + 6040TIP3 OH240138 5.108 0.055 1.171 -0.1320 -0.3484 0.4789 + 6040TIP3 H140139 5.052 0.123 1.207 -2.8486 -1.2048 -1.7692 + 6040TIP3 H240140 5.085 0.050 1.078 0.4586 -3.7837 0.3644 + 6041TIP3 OH240141 5.644 5.987 7.299 -0.4153 0.4937 0.1225 + 6041TIP3 H140142 5.551 6.006 7.306 -0.7239 -1.1510 1.2053 + 6041TIP3 H240143 5.687 6.052 7.355 -0.8109 1.6865 -0.9138 + 6042TIP3 OH240144 1.850 6.900 7.993 -0.0669 0.2108 -0.4504 + 6042TIP3 H140145 1.916 6.833 7.981 -0.6936 -0.9944 2.0999 + 6042TIP3 H240146 1.894 6.982 7.969 1.7230 -0.7576 -0.6300 + 6043TIP3 OH240147 3.437 6.863 7.644 0.0568 -0.1337 -0.3159 + 6043TIP3 H140148 3.378 6.837 7.715 -0.0790 -1.4871 -0.9016 + 6043TIP3 H240149 3.381 6.871 7.568 0.6466 -1.8541 -0.9787 + 6044TIP3 OH240150 2.264 4.473 9.413 0.6851 -0.1917 -0.7367 + 6044TIP3 H140151 2.197 4.436 9.471 0.6951 -0.0947 -0.6615 + 6044TIP3 H240152 2.234 4.453 9.325 0.6665 -0.3379 -0.6983 + 6045TIP3 OH240153 1.831 4.545 1.255 -0.1464 0.2357 0.0899 + 6045TIP3 H140154 1.741 4.511 1.249 -0.2982 0.6620 -0.1078 + 6045TIP3 H240155 1.862 4.514 1.340 0.7460 -2.7631 -1.2310 + 6046TIP3 OH240156 1.980 0.130 7.431 -0.7904 -0.5937 0.2194 + 6046TIP3 H140157 1.943 0.111 7.517 -1.7517 -1.3862 -0.3486 + 6046TIP3 H240158 1.972 0.047 7.382 0.2968 -0.3340 -0.4366 + 6047TIP3 OH240159 5.227 4.754 2.930 0.1358 0.1680 -0.4251 + 6047TIP3 H140160 5.202 4.683 2.872 0.5547 1.8436 -2.7768 + 6047TIP3 H240161 5.281 4.712 2.997 -1.5483 -2.0518 -0.3522 + 6048TIP3 OH240162 3.961 4.892 8.197 -0.3146 0.3231 0.5351 + 6048TIP3 H140163 3.989 4.978 8.165 -0.2406 -0.1243 -0.6511 + 6048TIP3 H240164 4.031 4.865 8.256 0.7902 0.1277 -0.8028 + 6049TIP3 OH240165 5.738 3.121 2.409 0.3814 -0.1794 0.1902 + 6049TIP3 H140166 5.756 3.180 2.483 0.9271 -0.9634 0.6973 + 6049TIP3 H240167 5.814 3.130 2.353 -0.3078 0.8824 -0.6119 + 6050TIP3 OH240168 4.910 7.113 9.390 0.1899 0.0474 0.0270 + 6050TIP3 H140169 4.831 7.123 9.336 0.3205 0.8896 -0.0277 + 6050TIP3 H240170 4.969 7.181 9.357 0.9347 -0.5687 0.0814 + 6051TIP3 OH240171 5.257 3.402 1.987 -0.0554 -0.5605 -0.8018 + 6051TIP3 H140172 5.326 3.424 1.925 1.4531 -0.9106 0.6668 + 6051TIP3 H240173 5.176 3.416 1.939 0.9618 1.8005 -1.9838 + 6052TIP3 OH240174 7.239 5.638 8.095 -0.2859 0.0236 -0.0134 + 6052TIP3 H140175 7.179 5.712 8.098 0.0843 0.3226 0.3301 + 6052TIP3 H240176 7.186 5.562 8.119 -1.2106 -0.2280 -2.6378 + 6053TIP3 OH240177 2.986 3.626 7.481 0.0704 0.1646 0.3046 + 6053TIP3 H140178 2.999 3.635 7.386 0.8294 2.2515 0.5515 + 6053TIP3 H240179 3.073 3.635 7.518 -0.2865 -0.1522 1.2528 + 6054TIP3 OH240180 7.532 1.922 2.573 -0.3524 -0.3643 0.3900 + 6054TIP3 H140181 7.500 1.887 2.489 -0.8704 -1.6466 1.0896 + 6054TIP3 H240182 7.505 1.857 2.637 2.5885 -0.9175 1.2075 + 6055TIP3 OH240183 6.867 1.789 1.213 -0.8727 -0.2970 0.5097 + 6055TIP3 H140184 6.873 1.843 1.134 -1.2001 -1.2667 -0.2045 + 6055TIP3 H240185 6.782 1.809 1.250 0.2340 1.9696 2.0082 + 6056TIP3 OH240186 0.033 0.910 6.447 -0.3912 0.9540 0.3351 + 6056TIP3 H140187 0.054 0.817 6.456 -1.7414 0.6864 1.0773 + 6056TIP3 H240188 0.087 0.941 6.375 1.4450 0.0338 1.2524 + 6057TIP3 OH240189 6.956 4.522 1.980 0.6222 0.8698 -0.0523 + 6057TIP3 H140190 6.953 4.494 2.072 1.3007 0.5623 -0.1212 + 6057TIP3 H240191 7.033 4.580 1.975 0.3243 1.2488 -0.3301 + 6058TIP3 OH240192 7.480 5.410 9.631 -0.6944 -0.6701 0.1455 + 6058TIP3 H140193 7.455 5.322 9.604 -0.4033 -0.4991 -0.7318 + 6058TIP3 H240194 7.398 5.451 9.659 -1.3298 -0.3745 -1.9460 + 6059TIP3 OH240195 5.802 4.014 8.754 0.1557 -0.0703 -0.0906 + 6059TIP3 H140196 5.894 4.027 8.774 0.3872 -0.2023 -1.0510 + 6059TIP3 H240197 5.775 3.942 8.812 0.7663 -0.3108 -0.0999 + 6060TIP3 OH240198 1.349 3.361 7.560 -0.5927 0.3562 0.8104 + 6060TIP3 H140199 1.338 3.292 7.625 -1.8075 0.6149 0.8896 + 6060TIP3 H240200 1.443 3.358 7.538 -0.7314 -1.7689 0.2795 + 6061TIP3 OH240201 4.244 6.391 9.668 0.2622 -0.0282 0.1724 + 6061TIP3 H140202 4.307 6.448 9.711 1.0217 -0.4020 -0.4146 + 6061TIP3 H240203 4.236 6.426 9.579 0.4822 -0.6213 -0.0890 + 6062TIP3 OH240204 5.942 6.744 8.268 -0.0002 -0.2098 0.4676 + 6062TIP3 H140205 6.003 6.800 8.219 0.1797 -0.7062 0.1132 + 6062TIP3 H240206 5.906 6.685 8.202 -2.1698 1.1707 0.3473 + 6063TIP3 OH240207 6.431 6.729 8.283 0.2417 -0.3428 -0.2912 + 6063TIP3 H140208 6.444 6.823 8.275 -1.2938 -0.2694 -2.9706 + 6063TIP3 H240209 6.514 6.691 8.253 1.5604 0.0284 2.4948 + 6064TIP3 OH240210 6.492 2.495 9.753 0.4932 -0.4076 0.3908 + 6064TIP3 H140211 6.518 2.420 9.698 1.8096 0.2080 0.1429 + 6064TIP3 H240212 6.450 2.556 9.692 2.0668 0.3317 -0.0080 + 6065TIP3 OH240213 7.369 3.710 7.781 0.1009 0.3729 1.2405 + 6065TIP3 H140214 7.411 3.796 7.775 -0.1477 0.4016 -1.2407 + 6065TIP3 H240215 7.433 3.649 7.744 -1.2231 0.1400 -0.8291 + 6066TIP3 OH240216 4.380 5.350 8.017 -0.3101 -0.1186 -0.2443 + 6066TIP3 H140217 4.415 5.272 8.060 -0.6824 0.0701 0.4295 + 6066TIP3 H240218 4.326 5.392 8.085 1.0344 1.4994 -0.1104 + 6067TIP3 OH240219 2.357 6.292 8.674 -0.1717 -0.1190 0.1801 + 6067TIP3 H140220 2.385 6.211 8.632 1.1360 -0.1997 1.1600 + 6067TIP3 H240221 2.422 6.357 8.647 -0.7637 0.4364 0.0449 + 6068TIP3 OH240222 1.398 4.750 7.248 -0.1446 -0.3107 0.3983 + 6068TIP3 H140223 1.316 4.757 7.199 -0.4773 1.8361 1.1864 + 6068TIP3 H240224 1.458 4.706 7.187 -2.0042 -2.6110 0.0628 + 6069TIP3 OH240225 0.067 2.003 2.967 0.3378 -0.0353 0.2450 + 6069TIP3 H140226 -0.019 2.008 3.009 0.3473 0.4609 0.2071 + 6069TIP3 H240227 0.100 1.917 2.991 0.2369 0.1427 1.0567 + 6070TIP3 OH240228 7.462 2.379 2.195 -0.1030 0.6045 0.4681 + 6070TIP3 H140229 7.527 2.355 2.130 -0.2494 1.0977 0.1371 + 6070TIP3 H240230 7.393 2.423 2.146 -0.5618 0.3293 0.8526 + 6071TIP3 OH240231 4.866 7.464 8.383 -0.2120 -0.3244 0.7309 + 6071TIP3 H140232 4.959 7.473 8.363 -0.2537 -0.4555 0.4828 + 6071TIP3 H240233 4.822 7.465 8.298 -0.5307 0.8091 0.8791 + 6072TIP3 OH240234 6.885 0.944 8.338 1.0832 0.5217 -0.2401 + 6072TIP3 H140235 6.946 0.997 8.287 1.1561 0.4439 -0.2331 + 6072TIP3 H240236 6.934 0.919 8.417 0.7331 1.2537 0.2216 + 6073TIP3 OH240237 7.432 6.226 0.876 0.5791 0.1089 -0.0985 + 6073TIP3 H140238 7.522 6.219 0.844 1.5599 1.9076 1.9429 + 6073TIP3 H240239 7.411 6.138 0.908 1.7354 -0.2818 -0.3515 + 6074TIP3 OH240240 3.306 5.078 0.874 -0.4876 -0.0586 0.0256 + 6074TIP3 H140241 3.293 5.057 0.781 -1.3246 -2.7905 0.6634 + 6074TIP3 H240242 3.401 5.078 0.885 -0.3699 0.6155 -0.8705 + 6075TIP3 OH240243 5.344 7.541 9.867 0.1969 0.2352 -0.1577 + 6075TIP3 H140244 5.324 7.484 9.792 -0.8469 -0.2848 0.4854 + 6075TIP3 H240245 5.258 7.562 9.905 0.7343 -0.4046 1.5219 + 6076TIP3 OH240246 2.781 5.314 1.385 0.2248 -0.3017 -0.0824 + 6076TIP3 H140247 2.716 5.310 1.314 -1.6108 -3.0769 1.5642 + 6076TIP3 H240248 2.817 5.226 1.390 3.2119 0.8299 -0.0030 + 6077TIP3 OH240249 7.240 1.346 1.508 0.3523 0.2110 0.4222 + 6077TIP3 H140250 7.160 1.305 1.541 0.2520 0.2882 0.2728 + 6077TIP3 H240251 7.296 1.272 1.483 0.6933 0.1326 1.3856 + 6078TIP3 OH240252 1.635 7.378 9.179 -0.2964 0.2473 0.6206 + 6078TIP3 H140253 1.708 7.434 9.204 1.5196 0.2361 -3.8907 + 6078TIP3 H240254 1.674 7.291 9.167 -1.8375 -0.6133 1.4575 + 6079TIP3 OH240255 6.373 6.060 0.934 -0.3194 -0.0189 0.2811 + 6079TIP3 H140256 6.450 6.006 0.915 0.6199 1.5116 -0.4379 + 6079TIP3 H240257 6.385 6.138 0.880 -3.2144 -0.4294 -1.1160 + 6080TIP3 OH240258 4.649 1.203 0.352 0.7741 0.1555 -0.3163 + 6080TIP3 H140259 4.599 1.268 0.402 2.1009 1.0504 -0.0939 + 6080TIP3 H240260 4.595 1.184 0.276 -0.3600 0.3206 0.4222 + 6081TIP3 OH240261 7.248 1.592 1.614 -0.0828 0.7536 0.2455 + 6081TIP3 H140262 7.164 1.587 1.659 -1.6413 2.4280 -2.1757 + 6081TIP3 H240263 7.250 1.514 1.559 -0.4917 1.1338 -0.3221 + 6082TIP3 OH240264 3.033 2.420 1.337 0.0790 0.0258 0.0739 + 6082TIP3 H140265 3.019 2.491 1.400 0.1311 -0.5840 0.7933 + 6082TIP3 H240266 2.947 2.406 1.298 0.0311 0.3689 0.0530 + 6083TIP3 OH240267 4.145 7.105 8.817 -0.6617 -0.5264 0.3477 + 6083TIP3 H140268 4.134 7.062 8.732 -0.9473 -0.5869 0.4169 + 6083TIP3 H240269 4.240 7.100 8.834 -0.3946 0.7554 -0.6314 + 6084TIP3 OH240270 1.005 1.945 8.976 -0.3053 0.5704 -0.2629 + 6084TIP3 H140271 0.960 1.861 8.985 -0.4475 0.6468 -0.2673 + 6084TIP3 H240272 1.089 1.922 8.936 -0.8681 0.5823 -1.4897 + 6085TIP3 OH240273 3.914 0.989 3.285 -0.6344 -0.1450 0.0718 + 6085TIP3 H140274 3.882 1.046 3.355 -1.0530 -1.8757 1.3532 + 6085TIP3 H240275 3.891 0.901 3.314 -0.1948 -0.9649 -1.9436 + 6086TIP3 OH240276 1.909 2.545 2.132 -0.6899 -0.1403 0.2847 + 6086TIP3 H140277 1.933 2.603 2.059 -0.4238 -1.5552 -0.8106 + 6086TIP3 H240278 1.974 2.475 2.128 -2.2736 -1.6638 0.1550 + 6087TIP3 OH240279 0.665 0.934 7.124 -0.3711 0.4346 -0.1087 + 6087TIP3 H140280 0.618 1.013 7.097 -1.7328 0.6804 2.5734 + 6087TIP3 H240281 0.678 0.885 7.043 -2.5397 1.8226 -1.4131 + 6088TIP3 OH240282 2.556 3.045 8.701 -0.1032 -0.0861 0.8937 + 6088TIP3 H140283 2.546 3.078 8.790 -0.6315 0.8163 0.5066 + 6088TIP3 H240284 2.468 3.021 8.674 -0.1280 0.7729 0.1857 + 6089TIP3 OH240285 2.105 4.691 9.458 -0.4788 0.0488 0.2577 + 6089TIP3 H140286 2.024 4.640 9.466 0.4728 -1.1965 3.5069 + 6089TIP3 H240287 2.175 4.627 9.471 0.9152 1.6391 0.9957 + 6090TIP3 OH240288 0.075 0.113 6.880 -0.0734 0.2407 0.1287 + 6090TIP3 H140289 0.150 0.171 6.863 -1.4913 1.4258 -3.1119 + 6090TIP3 H240290 -0.001 0.169 6.865 -1.5908 -1.5365 0.8409 + 6091TIP3 OH240291 0.994 6.379 9.687 0.0290 -0.2761 0.8915 + 6091TIP3 H140292 0.917 6.435 9.700 -0.8064 -0.8130 -1.3140 + 6091TIP3 H240293 0.964 6.291 9.711 0.8570 -0.0987 2.7671 + 6092TIP3 OH240294 1.092 4.555 9.273 0.8552 -0.1855 -0.1635 + 6092TIP3 H140295 1.052 4.485 9.323 -0.2034 -0.6369 -1.5627 + 6092TIP3 H240296 1.139 4.510 9.202 2.0229 0.4395 0.1891 + 6093TIP3 OH240297 3.551 7.182 1.910 0.1775 -0.2625 -0.0706 + 6093TIP3 H140298 3.621 7.243 1.928 0.7764 -0.9975 0.1522 + 6093TIP3 H240299 3.488 7.194 1.981 0.0094 0.4845 -0.3406 + 6094TIP3 OH240300 5.885 0.507 2.941 0.1367 0.1549 -0.2470 + 6094TIP3 H140301 5.798 0.518 2.978 -0.7437 -0.4878 -2.0025 + 6094TIP3 H240302 5.896 0.412 2.933 0.7051 0.2467 -0.6515 + 6095TIP3 OH240303 0.999 0.768 2.413 -0.1406 -0.6596 0.8671 + 6095TIP3 H140304 0.994 0.799 2.323 -0.5224 -1.5753 0.5685 + 6095TIP3 H240305 0.909 0.744 2.436 0.0317 -0.8765 1.3344 + 6096TIP3 OH240306 3.820 6.868 7.938 0.4127 0.0370 0.2619 + 6096TIP3 H140307 3.885 6.830 7.879 1.2675 1.2191 0.3993 + 6096TIP3 H240308 3.842 6.834 8.024 1.1403 0.7647 0.3762 + 6097TIP3 OH240309 1.169 0.535 1.166 -0.0264 -0.1155 -0.5351 + 6097TIP3 H140310 1.264 0.548 1.176 -0.0845 0.1340 -0.3010 + 6097TIP3 H240311 1.130 0.618 1.196 -0.3321 -0.3255 -0.3427 + 6098TIP3 OH240312 0.701 2.008 7.887 -0.4134 -0.0734 0.2234 + 6098TIP3 H140313 0.643 1.938 7.858 0.5752 -1.0847 0.6013 + 6098TIP3 H240314 0.751 2.031 7.808 -0.0394 -0.5079 0.3284 + 6099TIP3 OH240315 1.856 5.252 9.935 0.3050 0.5292 -0.3894 + 6099TIP3 H140316 1.942 5.276 9.901 0.5364 1.4751 0.7841 + 6099TIP3 H240317 1.799 5.326 9.911 0.3281 0.9092 0.6465 + 6100TIP3 OH240318 3.187 6.953 9.612 -0.1631 -0.2027 0.5369 + 6100TIP3 H140319 3.148 6.965 9.525 -1.0233 1.3566 1.0951 + 6100TIP3 H240320 3.112 6.953 9.672 0.2859 -2.6541 1.2207 + 6101TIP3 OH240321 0.821 5.832 1.047 0.0782 -0.6193 0.3125 + 6101TIP3 H140322 0.755 5.797 0.987 -0.0516 2.1548 -1.2849 + 6101TIP3 H240323 0.885 5.760 1.056 -1.9963 -2.5967 0.2237 + 6102TIP3 OH240324 0.907 6.098 9.716 0.6182 0.1735 0.2352 + 6102TIP3 H140325 0.828 6.045 9.728 0.3596 0.7321 1.1074 + 6102TIP3 H240326 0.976 6.035 9.697 0.0903 -0.3782 0.1104 + 6103TIP3 OH240327 4.278 0.205 3.562 0.2800 0.5498 -0.0266 + 6103TIP3 H140328 4.294 0.296 3.537 -0.3452 0.1428 -2.1447 + 6103TIP3 H240329 4.361 0.161 3.545 0.2177 0.4971 -0.1951 + 6104TIP3 OH240330 5.884 1.691 0.350 -0.0849 -0.7593 0.2979 + 6104TIP3 H140331 5.790 1.692 0.371 -0.1815 -1.6417 -0.0610 + 6104TIP3 H240332 5.899 1.775 0.305 -0.9442 -1.0897 -0.6561 + 6105TIP3 OH240333 6.980 7.349 0.662 0.2140 1.0579 0.2268 + 6105TIP3 H140334 7.028 7.282 0.711 -0.0232 1.3504 0.8629 + 6105TIP3 H240335 6.955 7.305 0.581 0.8427 0.6501 0.2436 + 6106TIP3 OH240336 0.262 3.323 2.614 0.0000 -0.4278 -0.3786 + 6106TIP3 H140337 0.210 3.264 2.669 -0.9914 -1.8134 -2.6236 + 6106TIP3 H240338 0.352 3.297 2.629 -0.3301 -1.5119 -0.1915 + 6107TIP3 OH240339 1.367 3.026 2.150 -0.1870 0.1447 0.2487 + 6107TIP3 H140340 1.300 3.090 2.129 -0.3563 -0.4058 -0.9969 + 6107TIP3 H240341 1.450 3.071 2.134 -0.3037 0.0944 -0.5269 + 6108TIP3 OH240342 5.899 6.856 8.542 -0.1230 -0.3896 -0.1062 + 6108TIP3 H140343 5.893 6.827 8.451 -0.3059 1.1083 -0.6075 + 6108TIP3 H240344 5.841 6.932 8.546 -0.5589 -0.7703 1.4200 + 6109TIP3 OH240345 4.214 6.393 3.331 0.3777 -0.4654 -0.3125 + 6109TIP3 H140346 4.124 6.424 3.347 0.2199 -0.8812 -0.3698 + 6109TIP3 H240347 4.211 6.300 3.354 1.0227 -0.2864 0.5761 + 6110TIP3 OH240348 4.695 7.041 1.348 -0.2963 -0.0480 -0.0255 + 6110TIP3 H140349 4.715 6.956 1.307 -0.3858 -0.8803 1.5823 + 6110TIP3 H240350 4.629 7.020 1.414 -1.0042 1.4516 -0.2363 + 6111TIP3 OH240351 2.554 3.549 6.761 0.5429 -0.2315 0.2149 + 6111TIP3 H140352 2.484 3.587 6.814 -0.3529 0.1604 -1.1938 + 6111TIP3 H240353 2.629 3.607 6.774 0.1563 0.1933 0.5814 + 6112TIP3 OH240354 3.368 2.225 9.493 0.4065 0.2165 -0.1377 + 6112TIP3 H140355 3.348 2.132 9.478 0.0534 0.5320 -1.7844 + 6112TIP3 H240356 3.287 2.261 9.530 0.1849 0.0971 -0.5069 + 6113TIP3 OH240357 3.259 1.448 8.350 0.0713 -0.0388 0.5336 + 6113TIP3 H140358 3.334 1.496 8.314 1.0846 -1.7086 0.3376 + 6113TIP3 H240359 3.263 1.466 8.444 -0.4431 1.4246 0.2970 + 6114TIP3 OH240360 3.922 6.311 9.049 -0.7949 0.3205 0.4079 + 6114TIP3 H140361 3.913 6.273 9.136 -0.0289 1.0094 0.7927 + 6114TIP3 H240362 3.936 6.404 9.064 -1.2404 0.5457 -0.4825 + 6115TIP3 OH240363 0.956 3.816 8.107 0.0432 -0.2229 -0.2423 + 6115TIP3 H140364 0.905 3.852 8.034 0.8268 0.4534 -0.4832 + 6115TIP3 H240365 0.908 3.739 8.135 1.4046 -2.6170 -3.7512 + 6116TIP3 OH240366 1.013 4.419 2.255 0.0257 -0.2818 0.0623 + 6116TIP3 H140367 1.105 4.420 2.281 0.0990 -0.3170 -0.1873 + 6116TIP3 H240368 0.966 4.393 2.334 0.1428 0.6401 0.4436 + 6117TIP3 OH240369 3.725 1.632 8.789 -0.0428 0.1388 -0.0508 + 6117TIP3 H140370 3.767 1.547 8.775 -0.7059 -0.3750 0.9598 + 6117TIP3 H240371 3.631 1.614 8.780 -0.1681 0.8493 -0.2058 + 6118TIP3 OH240372 1.138 3.227 8.152 0.0678 -0.8076 -0.2564 + 6118TIP3 H140373 1.129 3.162 8.083 0.0374 -1.3207 0.2298 + 6118TIP3 H240374 1.049 3.243 8.183 0.1995 -1.4470 0.4606 + 6119TIP3 OH240375 5.829 7.529 8.242 0.1914 -0.3644 -0.0609 + 6119TIP3 H140376 5.857 7.446 8.280 0.9421 0.7010 1.8255 + 6119TIP3 H240377 5.776 7.570 8.309 -2.3897 -0.3945 -1.9324 + 6120TIP3 OH240378 5.951 2.575 9.974 0.3584 -0.5237 0.2891 + 6120TIP3 H140379 6.017 2.523 10.019 1.2509 0.3223 -0.0199 + 6120TIP3 H240380 5.996 2.655 9.947 -0.8348 0.1828 0.2669 + 6121TIP3 OH240381 4.841 6.737 9.981 -0.2916 0.1666 -0.1490 + 6121TIP3 H140382 4.767 6.689 9.944 -0.6162 1.2771 -1.0407 + 6121TIP3 H240383 4.908 6.731 9.913 -0.7903 1.9920 -0.8671 + 6122TIP3 OH240384 3.471 4.808 7.453 0.3305 -0.3072 0.2504 + 6122TIP3 H140385 3.420 4.747 7.506 0.1776 0.0885 0.5677 + 6122TIP3 H240386 3.531 4.849 7.515 -2.0022 2.5561 0.8970 + 6123TIP3 OH240387 0.455 1.414 6.959 0.4051 0.3121 0.4922 + 6123TIP3 H140388 0.432 1.390 6.869 0.7709 -1.3187 0.7996 + 6123TIP3 H240389 0.471 1.508 6.955 0.1412 0.3263 -1.0890 + 6124TIP3 OH240390 5.800 4.609 8.920 0.0827 0.5047 -0.4956 + 6124TIP3 H140391 5.764 4.524 8.895 0.7220 0.4289 -1.2228 + 6124TIP3 H240392 5.782 4.617 9.013 -0.6633 -0.0866 -0.5821 + 6125TIP3 OH240393 3.022 3.562 9.893 0.0017 0.3021 -0.1930 + 6125TIP3 H140394 3.109 3.535 9.921 -0.5923 -0.6786 0.7755 + 6125TIP3 H240395 3.034 3.652 9.861 1.0861 0.7854 1.4325 + 6126TIP3 OH240396 2.827 5.793 7.400 -0.0066 0.1262 -0.1740 + 6126TIP3 H140397 2.769 5.745 7.340 -0.5017 0.4409 0.0411 + 6126TIP3 H240398 2.892 5.729 7.427 -0.7136 -0.4525 0.1753 + 6127TIP3 OH240399 6.528 1.328 1.576 0.5194 -0.2107 -0.3280 + 6127TIP3 H140400 6.603 1.290 1.623 1.7262 0.2047 -1.8257 + 6127TIP3 H240401 6.527 1.420 1.605 0.4419 -0.2692 -0.1412 + 6128TIP3 OH240402 2.971 1.557 9.868 -0.4024 0.2759 -0.0605 + 6128TIP3 H140403 2.877 1.553 9.884 -0.6192 -1.2559 -1.4110 + 6128TIP3 H240404 2.986 1.491 9.801 1.6803 0.3483 0.2755 + 6129TIP3 OH240405 3.874 7.161 8.862 -0.5231 0.2897 -0.0975 + 6129TIP3 H140406 3.967 7.177 8.845 -0.2606 0.6151 1.4380 + 6129TIP3 H240407 3.850 7.092 8.800 1.3709 -1.4531 0.9486 + 6130TIP3 OH240408 5.924 7.496 9.559 -0.4424 0.2528 -0.0898 + 6130TIP3 H140409 5.858 7.554 9.596 1.0162 0.6850 1.9987 + 6130TIP3 H240410 5.882 7.410 9.558 -1.4920 0.7488 -0.1058 + 6131TIP3 OH240411 3.561 3.345 2.760 -0.5975 -0.7818 1.0103 + 6131TIP3 H140412 3.531 3.378 2.675 0.3618 -0.8561 0.6306 + 6131TIP3 H240413 3.488 3.360 2.819 -0.2706 1.9211 0.8254 + 6132TIP3 OH240414 6.406 3.995 8.366 -0.0096 -0.1011 -0.4522 + 6132TIP3 H140415 6.412 4.065 8.431 0.1819 0.3029 -0.8966 + 6132TIP3 H240416 6.496 3.964 8.355 0.1790 0.7625 -1.5159 + 6133TIP3 OH240417 5.730 2.543 3.112 0.1801 -0.0359 -0.2173 + 6133TIP3 H140418 5.668 2.487 3.065 -0.8014 -1.0019 2.1003 + 6133TIP3 H240419 5.680 2.623 3.132 -0.1739 -0.5802 1.1521 + 6134TIP3 OH240420 5.815 4.979 7.072 -0.3855 -0.4877 -0.4462 + 6134TIP3 H140421 5.839 4.992 6.981 1.0038 -2.1176 -0.3664 + 6134TIP3 H240422 5.720 4.974 7.072 -0.4014 -0.3964 -1.8062 + 6135TIP3 OH240423 5.959 4.564 2.329 -0.3833 0.0528 -0.5232 + 6135TIP3 H140424 5.946 4.543 2.236 2.3584 -0.8020 -0.7913 + 6135TIP3 H240425 5.984 4.656 2.329 -0.1744 -0.0036 -0.6545 + 6136TIP3 OH240426 6.608 5.811 1.202 -0.8453 -0.2783 -0.4238 + 6136TIP3 H140427 6.524 5.799 1.247 0.0479 1.2537 1.8742 + 6136TIP3 H240428 6.587 5.860 1.123 -2.0483 0.9014 0.5907 + 6137TIP3 OH240429 0.885 4.499 1.183 0.0725 -0.3614 0.1642 + 6137TIP3 H140430 0.851 4.515 1.095 -0.6482 -3.5550 -0.2704 + 6137TIP3 H240431 0.974 4.468 1.169 -0.6798 -2.8221 0.2573 + 6138TIP3 OH240432 3.349 2.030 9.822 -0.2615 -0.6371 -0.4010 + 6138TIP3 H140433 3.420 2.088 9.795 -0.5085 0.6653 1.4907 + 6138TIP3 H240434 3.387 1.942 9.821 1.9961 0.1585 2.1547 + 6139TIP3 OH240435 1.569 2.759 9.839 -0.2315 0.0370 -0.0432 + 6139TIP3 H140436 1.625 2.733 9.767 1.2044 -0.9091 1.3481 + 6139TIP3 H240437 1.487 2.787 9.798 -0.6916 -3.4926 -1.9111 + 6140TIP3 OH240438 5.448 4.171 9.519 0.8253 0.4212 -0.1967 + 6140TIP3 H140439 5.426 4.095 9.465 0.4812 0.8657 -0.6942 + 6140TIP3 H240440 5.435 4.247 9.461 0.1686 0.9261 0.5784 + 6141TIP3 OH240441 5.235 5.047 2.476 0.2085 0.3864 -0.4089 + 6141TIP3 H140442 5.207 5.135 2.500 1.6285 0.6112 0.5395 + 6141TIP3 H240443 5.208 4.992 2.550 0.9817 0.3676 -0.1307 + 6142TIP3 OH240444 7.425 4.551 1.587 -0.4155 0.4502 -0.1402 + 6142TIP3 H140445 7.365 4.592 1.525 -1.2224 -0.4739 0.0083 + 6142TIP3 H240446 7.467 4.480 1.538 0.0107 0.6181 -0.0291 + 6143TIP3 OH240447 4.819 1.237 9.820 0.3154 0.0363 0.2630 + 6143TIP3 H140448 4.855 1.316 9.860 4.1736 -0.3931 -1.8745 + 6143TIP3 H240449 4.829 1.250 9.726 -0.1205 -2.4569 -0.2123 + 6144TIP3 OH240450 4.159 6.834 1.147 0.9566 0.5206 -0.0874 + 6144TIP3 H140451 4.136 6.836 1.054 1.1687 -1.0107 -0.1919 + 6144TIP3 H240452 4.078 6.858 1.193 -0.4043 -2.6625 -0.5365 + 6145TIP3 OH240453 2.045 6.216 8.597 0.1237 0.4042 0.3595 + 6145TIP3 H140454 2.123 6.160 8.603 0.4101 0.7389 -0.2039 + 6145TIP3 H240455 2.080 6.304 8.588 -0.3334 0.6942 1.3226 + 6146TIP3 OH240456 7.336 7.034 8.990 -0.4116 -0.8838 -0.1189 + 6146TIP3 H140457 7.261 7.086 9.018 -0.0727 -0.8305 0.7069 + 6146TIP3 H240458 7.312 7.005 8.902 -1.5987 -1.2373 0.2924 + 6147TIP3 OH240459 1.404 1.641 7.700 -0.0135 -0.1129 0.6988 + 6147TIP3 H140460 1.429 1.605 7.615 2.4949 0.4388 1.1156 + 6147TIP3 H240461 1.387 1.733 7.682 1.3725 0.2065 0.8739 + 6148TIP3 OH240462 6.568 3.358 2.666 -0.0247 -0.1776 -0.2133 + 6148TIP3 H140463 6.631 3.306 2.715 0.0839 -1.0947 -1.2723 + 6148TIP3 H240464 6.596 3.349 2.575 -0.1374 1.5877 -0.4439 + 6149TIP3 OH240465 1.232 3.973 0.441 -0.0722 -0.2036 -0.0070 + 6149TIP3 H140466 1.292 3.955 0.513 0.0423 -0.5327 -0.1804 + 6149TIP3 H240467 1.147 3.939 0.471 0.1283 -0.9976 -0.3055 + 6150TIP3 OH240468 2.354 6.976 6.409 0.3027 -0.7043 0.3186 + 6150TIP3 H140469 2.341 7.071 6.411 -0.0040 -0.7257 2.7028 + 6150TIP3 H240470 2.291 6.945 6.344 0.3129 0.6994 -0.4080 + 6151TIP3 OH240471 5.122 4.061 0.992 -0.6254 -0.8014 -0.7037 + 6151TIP3 H140472 5.191 4.126 0.996 -0.1719 -1.2876 -0.6121 + 6151TIP3 H240473 5.101 4.041 1.083 -1.7144 0.2016 -0.7060 + 6152TIP3 OH240474 3.183 6.355 2.671 -0.1483 -0.5837 -0.5524 + 6152TIP3 H140475 3.180 6.270 2.629 -0.1996 -0.5917 -0.5337 + 6152TIP3 H240476 3.117 6.349 2.741 0.8920 -1.0294 0.4099 + 6153TIP3 OH240477 6.292 5.938 7.002 0.7403 -0.0538 -0.0713 + 6153TIP3 H140478 6.242 6.019 6.997 0.9830 0.0917 -0.1749 + 6153TIP3 H240479 6.383 5.966 7.016 0.7776 -0.3184 0.2253 + 6154TIP3 OH240480 0.012 5.124 0.624 -0.4361 -0.4503 -0.5191 + 6154TIP3 H140481 0.029 5.155 0.713 -2.0477 -1.1094 0.0614 + 6154TIP3 H240482 0.099 5.110 0.586 0.2982 1.6385 0.2808 + 6155TIP3 OH240483 1.182 6.603 2.606 0.4330 -0.0094 -0.2784 + 6155TIP3 H140484 1.183 6.508 2.616 -0.4186 -0.0965 -0.9024 + 6155TIP3 H240485 1.176 6.637 2.695 -0.5437 -0.5786 -0.1186 + 6156TIP3 OH240486 6.796 2.332 9.378 -0.1943 -0.2138 0.3264 + 6156TIP3 H140487 6.814 2.313 9.286 1.3231 1.0400 0.3101 + 6156TIP3 H240488 6.878 2.313 9.423 -0.0674 1.6236 0.9789 + 6157TIP3 OH240489 7.417 6.505 7.798 0.7182 0.0348 0.1253 + 6157TIP3 H140490 7.359 6.464 7.861 3.2954 -3.1993 0.6419 + 6157TIP3 H240491 7.501 6.513 7.844 1.9514 0.1033 -2.0082 + 6158TIP3 OH240492 3.875 5.747 9.872 -0.7744 -0.2145 -0.3585 + 6158TIP3 H140493 3.909 5.658 9.886 4.0968 1.5520 1.2555 + 6158TIP3 H240494 3.806 5.757 9.938 1.8927 -1.4860 2.9720 + 6159TIP3 OH240495 6.814 1.657 7.383 0.3255 -0.3184 0.4030 + 6159TIP3 H140496 6.777 1.706 7.310 0.8861 1.2253 1.1137 + 6159TIP3 H240497 6.740 1.638 7.439 0.2865 0.9644 0.8067 + 6160TIP3 OH240498 5.912 3.110 9.677 0.0303 -0.6847 0.1902 + 6160TIP3 H140499 5.827 3.066 9.683 0.0006 -0.8050 -0.9083 + 6160TIP3 H240500 5.921 3.131 9.585 0.1654 1.4107 0.6286 + 6161TIP3 OH240501 2.324 5.027 0.108 -0.2513 -0.1131 0.0824 + 6161TIP3 H140502 2.305 5.002 0.018 2.4704 -2.7940 0.0984 + 6161TIP3 H240503 2.334 4.945 0.155 -1.1974 1.2071 2.8147 + 6162TIP3 OH240504 6.234 6.450 9.545 -0.1710 -0.0560 0.5741 + 6162TIP3 H140505 6.316 6.464 9.498 -0.5685 -1.7242 -0.7397 + 6162TIP3 H240506 6.186 6.532 9.536 1.0804 0.7166 0.8062 + 6163TIP3 OH240507 4.915 2.820 0.658 -0.2109 0.0211 -0.1196 + 6163TIP3 H140508 4.933 2.781 0.573 -0.9214 -0.7314 0.0691 + 6163TIP3 H240509 4.827 2.856 0.650 -0.3533 -0.2211 0.3604 + 6164TIP3 OH240510 7.260 0.795 1.814 0.4711 0.3205 0.1832 + 6164TIP3 H140511 7.236 0.702 1.814 0.6996 0.1790 -2.4919 + 6164TIP3 H240512 7.315 0.805 1.892 0.2451 -1.7176 0.6753 + 6165TIP3 OH240513 5.632 2.882 2.511 0.3216 0.3145 0.4827 + 6165TIP3 H140514 5.671 2.963 2.478 -0.4278 1.1693 1.6381 + 6165TIP3 H240515 5.551 2.872 2.460 0.0514 0.6907 0.8307 + 6166TIP3 OH240516 4.728 0.284 7.508 -0.8733 0.6169 -0.0648 + 6166TIP3 H140517 4.667 0.304 7.579 -0.1130 2.2887 0.1597 + 6166TIP3 H240518 4.814 0.281 7.550 -0.5362 0.5971 -0.7411 + 6167TIP3 OH240519 3.675 5.612 0.360 0.3824 -0.8969 -0.5352 + 6167TIP3 H140520 3.754 5.614 0.415 2.0657 -1.3877 -2.7586 + 6167TIP3 H240521 3.642 5.702 0.361 0.4200 -0.8719 1.1329 + 6168TIP3 OH240522 1.608 3.251 9.420 0.3862 -0.5312 -0.0018 + 6168TIP3 H140523 1.590 3.296 9.503 0.5613 1.0288 -0.7701 + 6168TIP3 H240524 1.703 3.244 9.416 0.3960 -0.3207 -0.1968 + 6169TIP3 OH240525 2.528 3.619 9.431 -0.3614 0.5004 0.1121 + 6169TIP3 H140526 2.503 3.663 9.350 0.1014 0.8546 0.1589 + 6169TIP3 H240527 2.459 3.644 9.493 -2.1095 -1.7570 -0.7903 + 6170TIP3 OH240528 3.869 4.050 1.018 -0.2867 0.2978 0.3224 + 6170TIP3 H140529 3.880 4.090 0.932 1.9618 -0.3843 0.2297 + 6170TIP3 H240530 3.916 4.109 1.078 0.7530 -0.7612 0.5850 + 6171TIP3 OH240531 0.970 1.874 0.312 -0.7953 0.3366 0.4593 + 6171TIP3 H140532 0.942 1.946 0.369 -2.0900 -0.6086 1.0527 + 6171TIP3 H240533 0.982 1.800 0.371 -1.2327 -0.4073 -0.3680 + 6172TIP3 OH240534 2.821 1.324 8.037 -0.0257 -0.0743 0.3375 + 6172TIP3 H140535 2.859 1.408 8.062 -1.7211 1.3532 -1.5047 + 6172TIP3 H240536 2.861 1.260 8.096 0.3951 2.1755 2.6325 + 6173TIP3 OH240537 1.371 7.416 1.085 -0.9011 0.5405 -0.4035 + 6173TIP3 H140538 1.320 7.380 1.012 0.9742 -2.2329 -0.5080 + 6173TIP3 H240539 1.305 7.450 1.146 -2.6937 -0.3087 -1.7862 + 6174TIP3 OH240540 7.459 1.119 7.404 0.0218 -0.3485 -0.1114 + 6174TIP3 H140541 7.366 1.107 7.385 -0.3576 -0.0701 1.4392 + 6174TIP3 H240542 7.483 1.199 7.359 -1.1671 0.9958 1.4902 + 6175TIP3 OH240543 1.409 0.791 3.099 0.7459 -0.2279 0.3703 + 6175TIP3 H140544 1.318 0.762 3.097 0.1045 1.5810 1.2012 + 6175TIP3 H240545 1.453 0.728 3.157 0.0255 -1.0645 0.0259 + 6176TIP3 OH240546 4.847 3.368 3.070 0.0076 -0.0503 -0.0307 + 6176TIP3 H140547 4.777 3.420 3.031 -1.2173 -0.7886 1.0874 + 6176TIP3 H240548 4.914 3.432 3.093 -1.4774 1.0832 1.3617 + 6177TIP3 OH240549 6.681 2.159 7.959 -0.5337 -0.5138 0.6961 + 6177TIP3 H140550 6.723 2.236 7.996 -0.0571 -0.8993 0.9651 + 6177TIP3 H240551 6.667 2.101 8.033 -0.4465 -0.8893 0.4182 + 6178TIP3 OH240552 3.224 1.012 0.061 -0.5446 -1.0665 -0.0530 + 6178TIP3 H140553 3.277 1.000 -0.017 0.6102 -0.1254 0.5472 + 6178TIP3 H240554 3.251 1.098 0.095 -1.4457 -1.1975 1.0374 + 6179TIP3 OH240555 5.661 3.116 0.435 -0.5724 0.1668 0.2489 + 6179TIP3 H140556 5.726 3.048 0.423 0.3460 1.1237 -0.3378 + 6179TIP3 H240557 5.589 3.073 0.481 -0.1647 -1.2729 -0.4175 + 6180TIP3 OH240558 7.041 1.265 9.612 -0.3811 -0.4556 -0.5674 + 6180TIP3 H140559 7.092 1.201 9.662 1.6108 -1.0611 -3.1843 + 6180TIP3 H240560 7.101 1.339 9.599 -1.1238 0.0339 -1.3295 + 6181TIP3 OH240561 5.066 0.072 1.781 0.5511 0.3835 -0.4160 + 6181TIP3 H140562 5.159 0.082 1.799 0.2927 0.2454 1.1531 + 6181TIP3 H240563 5.025 0.072 1.867 -1.2181 3.2914 -1.1340 + 6182TIP3 OH240564 7.038 3.833 8.984 0.0474 0.6788 -0.5116 + 6182TIP3 H140565 6.976 3.905 8.975 -3.1312 -1.4339 1.8371 + 6182TIP3 H240566 7.074 3.843 9.072 -1.2306 -0.9616 0.2808 + 6183TIP3 OH240567 3.162 0.610 7.370 -0.5886 0.0527 0.2422 + 6183TIP3 H140568 3.113 0.675 7.320 1.3977 0.9287 -0.6978 + 6183TIP3 H240569 3.229 0.578 7.309 -1.2579 -2.6310 0.8137 + 6184TIP3 OH240570 5.875 5.760 0.508 0.5122 0.6192 -0.5681 + 6184TIP3 H140571 5.801 5.725 0.559 1.4753 0.6187 0.8819 + 6184TIP3 H240572 5.892 5.692 0.442 0.1719 -0.0815 0.0444 + 6185TIP3 OH240573 4.912 4.062 2.722 0.3325 0.2245 0.4527 + 6185TIP3 H140574 4.819 4.048 2.705 0.9921 -2.5915 -1.4270 + 6185TIP3 H240575 4.922 4.042 2.816 -0.8154 -0.4679 0.4491 + 6186TIP3 OH240576 5.860 5.110 0.664 -0.6867 0.1606 0.0677 + 6186TIP3 H140577 5.849 5.017 0.641 -0.6486 0.0872 0.3468 + 6186TIP3 H240578 5.775 5.149 0.643 -0.9430 -0.0792 0.6312 + 6187TIP3 OH240579 6.665 3.550 6.990 -0.1076 0.0036 -0.2965 + 6187TIP3 H140580 6.756 3.577 6.973 -0.4046 1.3934 0.1682 + 6187TIP3 H240581 6.625 3.628 7.029 -1.7124 -0.3462 -1.1988 + 6188TIP3 OH240582 5.520 3.092 9.791 -0.1840 0.0812 -0.4292 + 6188TIP3 H140583 5.446 3.091 9.851 1.2558 0.8947 1.4597 + 6188TIP3 H240584 5.551 3.001 9.790 -1.8349 -0.5392 -2.1727 + 6189TIP3 OH240585 3.038 7.031 8.084 -0.0086 0.3703 0.4243 + 6189TIP3 H140586 3.115 6.995 8.127 -0.7427 -2.1634 -0.2514 + 6189TIP3 H240587 3.036 6.989 7.998 -1.7332 0.9703 0.1266 + 6190TIP3 OH240588 5.248 3.542 7.430 0.4577 0.6071 -0.0561 + 6190TIP3 H140589 5.309 3.585 7.370 -1.5698 1.6219 -1.5268 + 6190TIP3 H240590 5.162 3.574 7.402 -1.0480 -2.9502 0.0165 + 6191TIP3 OH240591 1.110 5.690 6.979 -0.7025 0.2250 0.1134 + 6191TIP3 H140592 1.050 5.738 6.922 -0.4452 -0.5488 -0.8276 + 6191TIP3 H240593 1.196 5.728 6.961 -0.8615 1.3115 1.4375 + 6192TIP3 OH240594 4.219 6.334 8.797 0.2607 -0.3238 -0.0332 + 6192TIP3 H140595 4.152 6.361 8.734 0.1920 1.6165 0.7932 + 6192TIP3 H240596 4.176 6.268 8.851 -1.5593 1.7960 1.3146 + 6193TIP3 OH240597 2.317 3.878 1.795 0.8078 0.5636 0.1068 + 6193TIP3 H140598 2.270 3.870 1.878 2.0601 1.0039 0.8920 + 6193TIP3 H240599 2.402 3.838 1.812 0.5952 -0.6387 -1.4136 + 6194TIP3 OH240600 0.739 2.381 3.067 -0.2765 -0.3256 -0.1055 + 6194TIP3 H140601 0.830 2.411 3.073 -0.3599 -0.2123 0.7831 + 6194TIP3 H240602 0.694 2.428 3.137 -0.9036 -0.7929 -0.1886 + 6195TIP3 OH240603 0.536 5.805 8.881 0.4759 0.4905 0.2161 + 6195TIP3 H140604 0.517 5.887 8.926 0.4604 -0.1853 1.4953 + 6195TIP3 H240605 0.619 5.776 8.918 0.1914 -0.3560 0.2128 + 6196TIP3 OH240606 2.242 3.107 0.737 0.2865 0.0463 0.1630 + 6196TIP3 H140607 2.211 3.190 0.700 0.8292 0.1158 -0.1525 + 6196TIP3 H240608 2.338 3.111 0.728 0.2498 -1.4300 -1.6664 + 6197TIP3 OH240609 2.683 2.760 1.552 0.3108 -0.2214 -0.2296 + 6197TIP3 H140610 2.613 2.763 1.617 1.6212 -2.4529 1.4158 + 6197TIP3 H240611 2.704 2.852 1.536 -0.8133 0.4284 1.6775 + 6198TIP3 OH240612 1.465 5.781 2.560 -0.0242 -0.0195 -0.1358 + 6198TIP3 H140613 1.382 5.734 2.550 -0.9734 1.3958 0.7243 + 6198TIP3 H240614 1.505 5.741 2.637 -1.3037 1.1848 1.2092 + 6199TIP3 OH240615 6.306 1.482 8.900 0.4099 -0.2955 -0.1009 + 6199TIP3 H140616 6.385 1.497 8.952 0.1872 -1.1817 0.5208 + 6199TIP3 H240617 6.326 1.405 8.848 -1.0257 -2.3850 2.2207 + 6200TIP3 OH240618 3.302 3.104 7.463 0.5496 -0.3164 0.1811 + 6200TIP3 H140619 3.280 3.106 7.369 1.3844 3.7238 -0.1452 + 6200TIP3 H240620 3.396 3.085 7.465 0.1915 -2.1904 0.3916 + 6201TIP3 OH240621 4.785 5.526 9.862 0.7886 -0.1486 -0.8131 + 6201TIP3 H140622 4.697 5.548 9.833 -0.7414 -0.9971 2.6375 + 6201TIP3 H240623 4.836 5.605 9.846 -1.7565 2.0851 1.1151 + 6202TIP3 OH240624 4.509 4.784 2.444 -0.8148 -0.0001 0.2726 + 6202TIP3 H140625 4.417 4.773 2.468 -0.9341 -0.8253 -0.4963 + 6202TIP3 H240626 4.557 4.766 2.524 -1.3057 -0.1262 0.5428 + 6203TIP3 OH240627 4.709 3.554 7.831 0.1825 0.8750 0.0461 + 6203TIP3 H140628 4.769 3.524 7.764 -1.1542 -2.2676 0.1065 + 6203TIP3 H240629 4.757 3.543 7.913 0.3913 0.7833 -0.0882 + 6204TIP3 OH240630 5.958 2.410 1.301 0.2719 0.0825 -0.2073 + 6204TIP3 H140631 5.938 2.381 1.390 -0.2056 1.4565 0.1591 + 6204TIP3 H240632 5.983 2.502 1.311 1.3753 -0.0733 -1.3568 + 6205TIP3 OH240633 6.871 2.444 1.958 0.1039 0.4816 0.1348 + 6205TIP3 H140634 6.944 2.384 1.970 0.6836 1.3096 0.9038 + 6205TIP3 H240635 6.797 2.402 2.001 0.4189 0.1631 0.3711 + 6206TIP3 OH240636 5.856 2.805 2.972 -0.1920 0.3973 -0.6855 + 6206TIP3 H140637 5.834 2.807 2.879 1.5967 1.4410 -1.1428 + 6206TIP3 H240638 5.777 2.772 3.015 -1.0832 -0.0373 -2.5518 + 6207TIP3 OH240639 4.434 6.407 8.390 0.3452 0.5240 0.3481 + 6207TIP3 H140640 4.410 6.493 8.424 1.9621 1.4407 -0.6899 + 6207TIP3 H240641 4.513 6.423 8.338 -1.2035 -0.9990 -2.7107 + 6208TIP3 OH240642 5.968 6.721 2.502 -0.2815 0.2646 0.7685 + 6208TIP3 H140643 5.882 6.728 2.461 0.9820 1.7521 -1.8617 + 6208TIP3 H240644 6.015 6.657 2.449 0.2055 -0.8008 2.3890 + 6209TIP3 OH240645 0.929 1.504 7.067 -0.3978 0.1002 -0.0016 + 6209TIP3 H140646 0.930 1.415 7.032 -1.7205 -0.4074 1.1743 + 6209TIP3 H240647 1.021 1.522 7.090 -0.2715 -1.3644 0.7141 + 6210TIP3 OH240648 1.639 1.080 1.027 -0.0574 -0.3456 -0.0511 + 6210TIP3 H140649 1.560 1.091 1.080 0.7571 0.6114 1.0377 + 6210TIP3 H240650 1.658 0.986 1.032 -1.7611 -0.7863 -1.3305 + 6211TIP3 OH240651 6.329 2.382 0.874 -0.2380 0.3189 0.8806 + 6211TIP3 H140652 6.292 2.463 0.910 -1.2408 -0.0969 0.8036 + 6211TIP3 H240653 6.357 2.332 0.951 -2.5051 -0.6316 1.1650 + 6212TIP3 OH240654 6.203 1.321 0.782 -0.2294 -0.2892 0.1227 + 6212TIP3 H140655 6.284 1.372 0.772 0.2099 -1.0002 0.0320 + 6212TIP3 H240656 6.165 1.320 0.694 -1.1083 1.2838 0.4417 + 6213TIP3 OH240657 7.379 2.778 2.480 0.0770 0.5354 -0.3613 + 6213TIP3 H140658 7.306 2.736 2.526 -0.3453 0.1159 -1.4001 + 6213TIP3 H240659 7.452 2.771 2.542 -0.6415 0.5694 0.5143 + 6214TIP3 OH240660 1.547 1.354 8.283 -0.1978 0.5667 0.2044 + 6214TIP3 H140661 1.476 1.322 8.227 0.8681 -0.2446 -0.7262 + 6214TIP3 H240662 1.565 1.442 8.252 -2.5009 1.8374 2.1484 + 6215TIP3 OH240663 5.419 6.756 7.843 -0.9184 0.4862 0.0205 + 6215TIP3 H140664 5.458 6.786 7.925 -3.9487 1.5510 1.2031 + 6215TIP3 H240665 5.378 6.834 7.805 -0.3374 -0.1706 -2.1046 + 6216TIP3 OH240666 6.933 4.141 2.397 -0.0955 -0.8173 -0.4871 + 6216TIP3 H140667 6.902 4.057 2.430 0.4937 -0.5176 0.8889 + 6216TIP3 H240668 6.926 4.201 2.471 2.2512 -0.3814 -0.5233 + 6217TIP3 OH240669 7.545 1.489 0.908 -0.2429 -0.5724 -0.1806 + 6217TIP3 H140670 7.475 1.441 0.864 0.1903 -1.5619 0.1822 + 6217TIP3 H240671 7.519 1.581 0.902 -1.5404 -0.9201 -0.0918 + 6218TIP3 OH240672 1.350 4.853 0.420 -0.7803 -0.4619 0.4879 + 6218TIP3 H140673 1.342 4.885 0.331 -0.9536 -1.3682 0.1655 + 6218TIP3 H240674 1.442 4.868 0.444 -0.2338 -1.9255 -0.5411 + 6219TIP3 OH240675 2.998 3.414 9.364 0.3841 -0.0640 -0.8495 + 6219TIP3 H140676 2.994 3.360 9.285 -2.0367 -0.8478 -0.2719 + 6219TIP3 H240677 2.985 3.503 9.332 -1.4331 -0.4511 -1.3288 + 6220TIP3 OH240678 2.375 5.931 2.036 0.5384 0.6605 0.2265 + 6220TIP3 H140679 2.350 5.945 1.944 0.0437 0.4771 0.3298 + 6220TIP3 H240680 2.305 5.973 2.086 1.3416 1.6817 0.5248 + 6221TIP3 OH240681 0.376 6.896 7.923 0.2128 0.3131 -0.5120 + 6221TIP3 H140682 0.434 6.955 7.973 -0.7156 0.3226 0.5885 + 6221TIP3 H240683 0.375 6.933 7.835 1.2465 0.7737 -0.3498 + 6222TIP3 OH240684 3.746 1.010 1.160 0.5231 -0.7883 -0.4748 + 6222TIP3 H140685 3.677 0.944 1.166 1.7038 -1.9415 0.9184 + 6222TIP3 H240686 3.700 1.090 1.135 -0.6115 -2.6469 -5.3864 + 6223TIP3 OH240687 6.205 4.924 7.851 0.3197 -0.4913 0.1713 + 6223TIP3 H140688 6.287 4.904 7.807 0.2684 -0.0046 -0.1488 + 6223TIP3 H240689 6.200 5.019 7.851 -0.3567 -0.5196 -0.0164 + 6224TIP3 OH240690 6.653 3.115 9.882 0.1243 0.6539 0.1016 + 6224TIP3 H140691 6.709 3.172 9.829 -1.1858 0.9776 -0.9935 + 6224TIP3 H240692 6.654 3.031 9.836 -0.4948 0.7417 -0.0837 + 6225TIP3 OH240693 1.097 0.614 9.274 0.1974 -0.3750 -0.2254 + 6225TIP3 H140694 1.181 0.570 9.283 0.0707 -0.5021 0.3332 + 6225TIP3 H240695 1.052 0.597 9.356 -0.6340 -0.8425 -0.7686 + 6226TIP3 OH240696 5.539 2.543 1.517 -0.2411 -0.1086 0.1619 + 6226TIP3 H140697 5.585 2.611 1.468 -0.2756 -1.5624 -2.0305 + 6226TIP3 H240698 5.606 2.477 1.535 -0.3282 0.2064 1.7626 + 6227TIP3 OH240699 2.018 3.762 7.992 0.2545 0.3576 -0.3635 + 6227TIP3 H140700 2.082 3.794 8.056 -1.2041 -0.3846 1.5418 + 6227TIP3 H240701 2.055 3.679 7.962 -0.2472 -0.5760 1.4956 + 6228TIP3 OH240702 1.695 3.978 0.585 -0.0996 -0.1454 -0.0973 + 6228TIP3 H140703 1.667 4.056 0.538 -2.8235 -1.1565 -0.3048 + 6228TIP3 H240704 1.764 4.009 0.644 -0.8307 2.3238 -0.4473 + 6229TIP3 OH240705 7.000 5.246 0.350 -0.3088 0.2646 0.9356 + 6229TIP3 H140706 6.998 5.272 0.258 -1.3833 0.2672 0.9435 + 6229TIP3 H240707 7.079 5.192 0.359 0.6973 1.6176 0.3987 + 6230TIP3 OH240708 3.465 5.551 8.118 -0.2353 -0.5326 -0.6051 + 6230TIP3 H140709 3.457 5.506 8.034 1.3311 1.2586 -1.8209 + 6230TIP3 H240710 3.550 5.522 8.152 1.1060 1.7975 -1.7135 + 6231TIP3 OH240711 3.190 6.034 0.986 0.0408 0.5409 -0.0323 + 6231TIP3 H140712 3.145 6.001 1.064 0.2685 1.1916 0.3772 + 6231TIP3 H240713 3.230 5.956 0.947 0.1996 0.2602 0.6783 + 6232TIP3 OH240714 2.181 1.231 9.861 0.4238 0.0413 -0.0456 + 6232TIP3 H140715 2.156 1.287 9.788 1.1483 0.8945 0.3430 + 6232TIP3 H240716 2.189 1.143 9.823 -0.5924 0.2055 -0.6902 + 6233TIP3 OH240717 1.479 6.734 2.850 0.2878 -0.0197 0.1065 + 6233TIP3 H140718 1.510 6.821 2.874 1.2022 -0.6015 1.1436 + 6233TIP3 H240719 1.415 6.711 2.917 0.0322 -0.1340 -0.1757 + 6234TIP3 OH240720 1.463 7.182 8.454 0.4514 0.0226 0.9210 + 6234TIP3 H140721 1.502 7.155 8.370 0.8315 -0.3290 1.2106 + 6234TIP3 H240722 1.411 7.260 8.431 0.6034 -0.0290 0.3691 + 6235TIP3 OH240723 0.787 0.606 0.265 0.5293 0.1787 -1.1341 + 6235TIP3 H140724 0.800 0.629 0.357 0.4598 1.3571 -1.4019 + 6235TIP3 H240725 0.817 0.683 0.217 -1.8860 0.6613 -1.9991 + 6236TIP3 OH240726 1.937 1.456 8.874 0.3082 -0.0423 0.4997 + 6236TIP3 H140727 1.930 1.545 8.908 -5.1384 0.0571 -0.0254 + 6236TIP3 H240728 1.936 1.466 8.779 1.8507 -0.6841 0.3897 + 6237TIP3 OH240729 5.606 5.660 9.820 -0.3799 -0.1278 -0.3633 + 6237TIP3 H140730 5.579 5.728 9.758 -1.1577 0.3294 0.4370 + 6237TIP3 H240731 5.523 5.623 9.852 -0.0102 -0.0990 0.6575 + 6238TIP3 OH240732 5.042 7.455 1.364 0.1413 0.8134 0.5412 + 6238TIP3 H140733 4.975 7.388 1.374 1.6220 -0.7643 0.4427 + 6238TIP3 H240734 5.021 7.497 1.281 -0.7706 0.3984 0.5467 + 6239TIP3 OH240735 6.181 3.259 9.572 -0.2335 0.3357 0.0760 + 6239TIP3 H140736 6.128 3.276 9.493 0.8762 2.0608 -0.3519 + 6239TIP3 H240737 6.123 3.284 9.644 -1.0535 -0.6963 -0.1955 + 6240TIP3 OH240738 0.066 6.040 8.546 -0.7820 -0.0185 -0.0985 + 6240TIP3 H140739 0.052 6.100 8.472 1.3907 0.3882 -0.2511 + 6240TIP3 H240740 0.078 5.954 8.505 1.5163 0.3738 -0.4153 + 6241TIP3 OH240741 0.918 2.748 9.115 0.0806 -0.4375 -0.3895 + 6241TIP3 H140742 0.877 2.779 9.196 -0.8848 1.4865 -1.5366 + 6241TIP3 H240743 0.877 2.663 9.099 -1.7906 0.3869 -0.2640 + 6242TIP3 OH240744 4.968 4.455 8.694 0.2741 -1.1244 0.0103 + 6242TIP3 H140745 5.021 4.376 8.702 1.5718 -0.3768 -0.8266 + 6242TIP3 H240746 5.017 4.510 8.632 -2.2045 -1.0101 -2.0216 + 6243TIP3 OH240747 6.408 3.182 6.271 0.1521 0.2886 0.0531 + 6243TIP3 H140748 6.322 3.179 6.229 -0.2693 -0.0627 0.9217 + 6243TIP3 H240749 6.441 3.092 6.265 -0.8494 -0.2922 2.3448 + 6244TIP3 OH240750 0.040 3.426 1.711 -0.4178 0.6130 -0.0466 + 6244TIP3 H140751 0.088 3.427 1.794 0.2720 -0.6080 -0.4078 + 6244TIP3 H240752 -0.052 3.435 1.736 -0.3116 -0.7546 0.9486 + 6245TIP3 OH240753 3.386 2.086 8.095 -0.1596 -0.3172 -0.2493 + 6245TIP3 H140754 3.315 2.132 8.140 -0.2944 0.0971 -0.8732 + 6245TIP3 H240755 3.373 1.994 8.117 -0.7324 -0.2126 -0.1422 + 6246TIP3 OH240756 5.439 0.379 8.831 -0.0816 0.1496 0.4790 + 6246TIP3 H140757 5.375 0.314 8.801 -0.1020 0.1545 0.5116 + 6246TIP3 H240758 5.385 0.448 8.870 -0.0449 0.0436 0.7193 + 6247TIP3 OH240759 0.890 3.570 0.880 -0.0908 -0.3858 -0.3145 + 6247TIP3 H140760 0.872 3.631 0.951 1.8926 1.3314 -1.1581 + 6247TIP3 H240761 0.947 3.503 0.919 1.8240 1.0955 -0.4125 + 6248TIP3 OH240762 5.464 2.325 6.743 -0.3067 0.3332 -0.2952 + 6248TIP3 H140763 5.403 2.313 6.815 -1.8678 0.9119 -1.4605 + 6248TIP3 H240764 5.487 2.418 6.746 -2.4765 1.0232 -2.0438 + 6249TIP3 OH240765 3.639 1.921 8.602 0.7580 0.3777 -0.0426 + 6249TIP3 H140766 3.552 1.938 8.566 -0.8945 -3.6743 1.4330 + 6249TIP3 H240767 3.634 1.955 8.692 -0.3094 -1.9201 0.8469 + 6250TIP3 OH240768 4.615 0.684 9.452 0.1657 -0.5193 -0.0694 + 6250TIP3 H140769 4.592 0.624 9.523 -0.3186 1.4619 1.5403 + 6250TIP3 H240770 4.581 0.642 9.373 -0.7334 -2.0289 1.0619 + 6251TIP3 OH240771 1.211 0.895 2.563 -0.4777 0.6815 0.2987 + 6251TIP3 H140772 1.187 0.864 2.650 0.0857 -0.9494 -0.0737 + 6251TIP3 H240773 1.149 0.852 2.504 0.4038 0.0956 -0.2508 + 6252TIP3 OH240774 3.107 3.316 8.537 -0.1398 -0.3212 0.1738 + 6252TIP3 H140775 3.159 3.295 8.460 -1.4139 -0.3584 -0.7097 + 6252TIP3 H240776 3.019 3.332 8.503 -0.4971 0.7289 1.4937 + 6253TIP3 OH240777 5.852 2.055 6.711 -0.0889 -0.1447 0.8516 + 6253TIP3 H140778 5.765 2.091 6.725 -0.2253 -0.1665 0.0939 + 6253TIP3 H240779 5.836 1.964 6.685 0.1000 0.1643 -0.3853 + 6254TIP3 OH240780 2.562 3.348 0.139 -0.0577 -0.2738 -0.3360 + 6254TIP3 H140781 2.536 3.257 0.126 0.2407 -0.1705 -1.8094 + 6254TIP3 H240782 2.540 3.392 0.057 0.9244 0.7098 -0.0999 + 6255TIP3 OH240783 4.936 1.588 1.837 -0.0528 -0.2118 0.0499 + 6255TIP3 H140784 4.876 1.606 1.909 -0.6245 -1.3084 -0.1220 + 6255TIP3 H240785 5.005 1.653 1.846 0.2089 -0.7004 1.9388 + 6256TIP3 OH240786 6.494 3.065 9.066 -0.1063 0.0812 -0.2451 + 6256TIP3 H140787 6.554 3.031 9.000 1.0853 1.6353 -0.0285 + 6256TIP3 H240788 6.551 3.103 9.133 -1.2683 -1.3300 1.6745 + 6257TIP3 OH240789 0.785 0.370 0.131 0.1860 -0.4250 -0.2539 + 6257TIP3 H140790 0.768 0.425 0.207 1.7402 -1.9724 1.3002 + 6257TIP3 H240791 0.789 0.432 0.058 -2.6021 0.9668 0.6247 + 6258TIP3 OH240792 2.225 3.526 9.552 -0.3901 -0.1827 0.1685 + 6258TIP3 H140793 2.259 3.505 9.465 -1.8573 0.3503 -0.5604 + 6258TIP3 H240794 2.214 3.441 9.594 -1.8524 -0.6407 -1.0453 + 6259TIP3 OH240795 0.614 1.711 2.538 -0.0441 -0.3582 0.2715 + 6259TIP3 H140796 0.682 1.643 2.543 1.5524 1.1992 1.2189 + 6259TIP3 H240797 0.574 1.711 2.625 3.5053 3.1520 2.2828 + 6260TIP3 OH240798 0.741 5.263 1.948 -0.4857 -0.4973 -0.4712 + 6260TIP3 H140799 0.788 5.266 2.031 0.3248 -1.1628 -0.8927 + 6260TIP3 H240800 0.670 5.200 1.963 -1.2661 0.4992 0.1587 + 6261TIP3 OH240801 4.856 5.571 1.854 0.4626 -0.7999 0.1334 + 6261TIP3 H140802 4.923 5.637 1.835 0.4865 -0.5346 1.1084 + 6261TIP3 H240803 4.906 5.490 1.863 0.8694 -0.3468 2.3705 + 6262TIP3 OH240804 5.081 6.419 7.991 0.3283 -0.3914 0.1143 + 6262TIP3 H140805 5.097 6.462 8.075 -0.6555 -0.3244 0.2755 + 6262TIP3 H240806 5.110 6.482 7.925 -1.7482 0.8742 0.3195 + 6263TIP3 OH240807 3.062 0.152 1.979 -0.1566 1.1612 0.1002 + 6263TIP3 H140808 3.128 0.173 2.045 -0.5021 -0.2958 0.9496 + 6263TIP3 H240809 2.995 0.103 2.026 -0.0215 -0.6434 -1.4622 + 6264TIP3 OH240810 5.730 3.305 8.021 0.0057 0.2921 0.0707 + 6264TIP3 H140811 5.780 3.259 8.089 1.9340 2.0109 -0.0888 + 6264TIP3 H240812 5.642 3.267 8.026 0.7259 -1.2961 1.9005 + 6265TIP3 OH240813 6.113 0.469 9.918 0.0957 0.5709 0.1330 + 6265TIP3 H140814 6.079 0.397 9.864 -0.3236 -1.0031 2.3469 + 6265TIP3 H240815 6.160 0.424 9.989 0.2161 2.5238 1.3409 + 6266TIP3 OH240816 7.303 6.898 0.608 0.0886 -0.2851 -1.1406 + 6266TIP3 H140817 7.397 6.893 0.592 0.3269 -0.1312 0.1314 + 6266TIP3 H240818 7.267 6.933 0.527 1.1708 0.0092 -1.5114 + 6267TIP3 OH240819 4.945 2.155 7.673 -0.1229 0.4020 0.0047 + 6267TIP3 H140820 4.888 2.095 7.720 1.0873 -0.2398 0.7087 + 6267TIP3 H240821 4.891 2.232 7.656 -1.5638 -0.6799 -0.4975 + 6268TIP3 OH240822 6.662 3.611 7.615 0.0044 0.2269 -0.2121 + 6268TIP3 H140823 6.585 3.559 7.592 1.4971 -2.0091 -0.4244 + 6268TIP3 H240824 6.718 3.608 7.537 1.4310 -0.4108 0.7861 + 6269TIP3 OH240825 0.613 1.540 8.135 0.6249 -0.4832 0.5784 + 6269TIP3 H140826 0.560 1.583 8.068 1.5007 -0.8656 -0.3909 + 6269TIP3 H240827 0.669 1.610 8.169 0.7339 -0.4564 0.3449 + 6270TIP3 OH240828 3.195 4.270 8.902 -0.3838 0.3627 0.3453 + 6270TIP3 H140829 3.214 4.276 8.809 1.2197 2.6470 0.7339 + 6270TIP3 H240830 3.122 4.330 8.916 -1.4067 -0.8639 0.4114 + 6271TIP3 OH240831 0.002 4.404 8.934 -0.0262 0.0565 -0.6023 + 6271TIP3 H140832 0.093 4.375 8.942 -0.0939 -1.3713 -3.7480 + 6271TIP3 H240833 -0.048 4.339 8.982 0.5095 0.3026 0.3182 + 6272TIP3 OH240834 1.742 5.977 0.049 -0.2995 -0.0033 -0.1070 + 6272TIP3 H140835 1.795 5.899 0.033 -0.2302 0.2253 -1.0142 + 6272TIP3 H240836 1.805 6.049 0.053 -0.5547 0.3510 -1.7476 + 6273TIP3 OH240837 3.515 3.046 1.150 0.4786 -0.5665 0.0705 + 6273TIP3 H140838 3.465 3.000 1.083 -1.3716 0.7099 0.4962 + 6273TIP3 H240839 3.482 3.012 1.233 2.5664 -1.9412 0.4163 + 6274TIP3 OH240840 5.797 3.520 9.693 -0.4570 -0.8654 0.3092 + 6274TIP3 H140841 5.724 3.459 9.702 -0.4784 -0.8094 0.5162 + 6274TIP3 H240842 5.756 3.603 9.669 -0.3161 -1.2821 -1.4890 + 6275TIP3 OH240843 6.158 2.380 2.034 0.3829 -0.3194 0.1572 + 6275TIP3 H140844 6.237 2.352 2.080 0.0874 0.0224 0.8766 + 6275TIP3 H240845 6.090 2.319 2.063 -0.2077 0.9409 1.5412 + 6276TIP3 OH240846 3.005 0.108 0.443 -0.3313 0.0042 -0.0654 + 6276TIP3 H140847 2.955 0.067 0.373 -1.6374 0.1917 0.7123 + 6276TIP3 H240848 2.957 0.189 0.462 -0.4572 -0.4049 1.5346 + 6277TIP3 OH240849 2.550 5.703 8.501 0.9898 0.4477 0.2157 + 6277TIP3 H140850 2.615 5.773 8.507 0.5400 0.8991 -0.1341 + 6277TIP3 H240851 2.599 5.623 8.521 1.6865 0.7676 -0.1769 + 6278TIP3 OH240852 2.363 2.537 3.108 0.0669 -0.0092 0.3956 + 6278TIP3 H140853 2.398 2.618 3.071 0.8731 -0.8613 -0.7545 + 6278TIP3 H240854 2.268 2.544 3.095 -0.0257 1.3608 1.6041 + 6279TIP3 OH240855 3.357 0.311 0.736 0.9694 -0.0207 0.3937 + 6279TIP3 H140856 3.330 0.304 0.828 1.4711 -0.7440 0.4938 + 6279TIP3 H240857 3.415 0.387 0.735 -0.1690 0.8842 0.3797 + 6280TIP3 OH240858 2.705 0.674 9.034 -0.0297 -0.0705 0.0765 + 6280TIP3 H140859 2.631 0.702 9.088 -1.7238 0.5466 -2.4441 + 6280TIP3 H240860 2.737 0.755 8.995 0.6216 -0.6142 -0.5321 + 6281TIP3 OH240861 3.336 2.996 1.343 0.0424 0.1539 0.2212 + 6281TIP3 H140862 3.285 2.921 1.312 1.0312 -0.2403 -0.4906 + 6281TIP3 H240863 3.284 3.032 1.415 -1.6431 0.2565 -0.9902 + 6282TIP3 OH240864 3.148 3.709 8.743 -0.8358 -0.3781 -0.4956 + 6282TIP3 H140865 3.061 3.669 8.733 -1.0189 -0.0839 -0.1147 + 6282TIP3 H240866 3.177 3.727 8.654 -1.9980 1.2933 -0.5782 + 6283TIP3 OH240867 0.843 6.075 6.878 0.0082 0.1431 0.4598 + 6283TIP3 H140868 0.817 6.022 6.803 0.3565 0.3936 0.1542 + 6283TIP3 H240869 0.910 6.135 6.843 0.0202 0.4073 0.9194 + 6284TIP3 OH240870 4.008 3.604 7.563 0.5512 0.0747 0.4361 + 6284TIP3 H140871 3.967 3.690 7.575 -0.4944 -0.2728 -0.4858 + 6284TIP3 H240872 3.935 3.542 7.569 1.5164 -0.9558 2.9358 + 6285TIP3 OH240873 7.200 5.596 9.720 0.5816 0.4671 0.5388 + 6285TIP3 H140874 7.240 5.535 9.782 2.2252 1.0629 0.0972 + 6285TIP3 H240875 7.111 5.561 9.707 0.5275 -0.2173 2.4485 + 6286TIP3 OH240876 3.140 2.629 1.734 -0.4927 -0.0819 0.0347 + 6286TIP3 H140877 3.161 2.556 1.792 -0.2116 1.3356 1.8228 + 6286TIP3 H240878 3.048 2.616 1.711 -1.1091 0.1603 2.1588 + 6287TIP3 OH240879 3.416 5.487 1.103 -0.1984 -0.0490 -0.0352 + 6287TIP3 H140880 3.370 5.546 1.162 0.2384 -0.4266 0.6956 + 6287TIP3 H240881 3.366 5.405 1.105 -0.0633 -0.1322 -0.0254 + 6288TIP3 OH240882 6.613 3.707 8.593 -1.0117 0.1426 -0.2772 + 6288TIP3 H140883 6.623 3.793 8.551 -0.6781 -0.5839 -1.7683 + 6288TIP3 H240884 6.553 3.659 8.535 -0.6225 -0.8671 0.1242 + 6289TIP3 OH240885 2.003 1.397 1.784 -0.7615 0.1484 0.5100 + 6289TIP3 H140886 1.928 1.455 1.771 -0.1869 1.1521 1.4807 + 6289TIP3 H240887 2.022 1.402 1.878 -0.6785 -1.6322 0.6319 + 6290TIP3 OH240888 4.545 4.155 8.340 0.1059 -0.5691 -0.5826 + 6290TIP3 H140889 4.499 4.159 8.256 -1.1714 0.7046 0.1353 + 6290TIP3 H240890 4.476 4.158 8.405 1.1758 0.6102 0.5368 + 6291TIP3 OH240891 6.866 4.954 9.487 0.3137 0.4410 -0.0560 + 6291TIP3 H140892 6.803 4.897 9.443 0.3870 0.2844 0.0388 + 6291TIP3 H240893 6.926 4.981 9.418 -0.0620 0.8747 -0.2166 + 6292TIP3 OH240894 3.195 3.900 0.340 -0.5044 0.1839 0.2470 + 6292TIP3 H140895 3.202 3.944 0.256 0.6162 1.7550 1.1195 + 6292TIP3 H240896 3.155 3.964 0.398 -0.4425 -0.5595 1.1341 + 6293TIP3 OH240897 4.502 2.139 1.551 -0.0421 -0.2829 -0.2791 + 6293TIP3 H140898 4.575 2.183 1.507 0.7097 -1.5870 -0.4008 + 6293TIP3 H240899 4.531 2.132 1.642 -0.3421 -0.1447 -0.1733 + 6294TIP3 OH240900 7.155 0.651 2.301 0.3862 -0.0892 -0.8476 + 6294TIP3 H140901 7.215 0.713 2.341 -0.6646 -0.7232 1.9049 + 6294TIP3 H240902 7.068 0.677 2.332 -0.7137 0.1056 -3.7787 + 6295TIP3 OH240903 4.621 1.901 2.345 0.3495 -0.0459 -0.0365 + 6295TIP3 H140904 4.678 1.976 2.327 3.0411 -2.2585 -1.5521 + 6295TIP3 H240905 4.599 1.909 2.438 0.2798 2.7233 -0.2136 + 6296TIP3 OH240906 1.265 6.726 0.508 0.2480 -0.5379 -0.2920 + 6296TIP3 H140907 1.275 6.745 0.602 -0.2305 -2.1688 0.1122 + 6296TIP3 H240908 1.353 6.702 0.480 0.4091 0.0302 -0.2998 + 6297TIP3 OH240909 6.236 5.340 1.576 0.7963 -0.7816 -0.0841 + 6297TIP3 H140910 6.241 5.278 1.650 -0.9540 0.3478 1.0622 + 6297TIP3 H240911 6.276 5.293 1.503 0.9631 -2.6584 1.1372 + 6298TIP3 OH240912 5.923 7.541 0.915 -0.0479 0.2930 -0.6262 + 6298TIP3 H140913 5.852 7.527 0.853 0.7385 -0.9421 -1.3121 + 6298TIP3 H240914 5.914 7.469 0.978 0.5703 0.1203 -0.7231 + 6299TIP3 OH240915 2.153 0.451 3.072 -0.1830 -0.2851 0.4763 + 6299TIP3 H140916 2.246 0.469 3.087 -0.4319 -0.1273 2.0153 + 6299TIP3 H240917 2.108 0.529 3.104 -0.8399 -0.1893 -0.6392 + 6300TIP3 OH240918 1.086 0.008 7.424 0.5052 0.1798 0.6407 + 6300TIP3 H140919 1.111 -0.068 7.476 2.1642 -0.0037 -0.3439 + 6300TIP3 H240920 1.071 0.078 7.488 0.9863 -0.4310 1.4385 + 6301TIP3 OH240921 0.083 0.325 7.467 -0.5120 -0.6979 -0.3512 + 6301TIP3 H140922 0.160 0.381 7.471 -0.3134 -0.9457 -0.6339 + 6301TIP3 H240923 0.009 0.385 7.469 -0.3016 -0.2916 -2.4513 + 6302TIP3 OH240924 0.770 3.932 9.887 0.1110 -0.1103 0.3394 + 6302TIP3 H140925 0.799 4.010 9.840 -1.1529 1.1058 1.4573 + 6302TIP3 H240926 0.769 3.862 9.822 -0.7949 1.3094 -1.2354 + 6303TIP3 OH240927 6.537 2.972 7.604 -0.7803 0.2867 0.0978 + 6303TIP3 H140928 6.551 2.960 7.510 -0.5894 0.4827 0.1016 + 6303TIP3 H240929 6.622 2.954 7.644 -1.5075 -2.7766 0.5331 + 6304TIP3 OH240930 2.766 4.695 0.226 0.1933 -0.2670 0.5255 + 6304TIP3 H140931 2.829 4.630 0.255 1.4348 0.3703 -0.5906 + 6304TIP3 H240932 2.794 4.776 0.269 -0.8821 -0.2928 1.3156 + 6305TIP3 OH240933 6.494 1.957 6.917 0.1745 -0.2550 0.1758 + 6305TIP3 H140934 6.492 1.865 6.944 -2.9422 -0.2516 0.3487 + 6305TIP3 H240935 6.459 1.956 6.827 -1.4426 0.8223 0.7369 + 6306TIP3 OH240936 5.938 3.694 1.800 -0.4686 0.3001 -0.8807 + 6306TIP3 H140937 5.898 3.713 1.715 -0.0227 1.0732 -0.9261 + 6306TIP3 H240938 6.024 3.735 1.796 -0.5608 0.6129 0.0550 + 6307TIP3 OH240939 6.040 1.260 1.874 -0.5458 0.0277 -0.5135 + 6307TIP3 H140940 6.106 1.304 1.928 0.8014 -0.4039 -1.7186 + 6307TIP3 H240941 5.979 1.329 1.849 -0.2468 0.5573 0.2069 + 6308TIP3 OH240942 1.585 0.393 0.388 -0.6158 -0.1501 0.6699 + 6308TIP3 H140943 1.678 0.406 0.373 0.1883 -1.9233 3.4262 + 6308TIP3 H240944 1.558 0.470 0.438 -1.2905 1.5070 -2.0347 + 6309TIP3 OH240945 5.294 4.909 6.910 0.2511 -0.1813 0.4913 + 6309TIP3 H140946 5.231 4.872 6.973 -0.5673 0.2938 -0.0271 + 6309TIP3 H240947 5.275 4.863 6.828 2.1889 -1.7417 0.8508 + 6310TIP3 OH240948 4.977 6.410 1.929 -0.4139 0.1696 -0.6473 + 6310TIP3 H140949 5.006 6.470 1.998 -1.5779 1.8106 -1.5397 + 6310TIP3 H240950 4.881 6.414 1.933 -0.4923 0.0272 -2.1377 + 6311TIP3 OH240951 3.200 1.460 0.008 0.2324 0.1595 -0.2702 + 6311TIP3 H140952 3.195 1.372 -0.027 -0.5297 -0.8677 2.2232 + 6311TIP3 H240953 3.120 1.503 -0.023 -0.6638 -0.8714 0.5436 + 6312TIP3 OH240954 5.513 2.833 9.301 0.7515 0.0302 -0.0304 + 6312TIP3 H140955 5.560 2.789 9.230 1.7257 -0.6288 1.0047 + 6312TIP3 H240956 5.553 2.919 9.308 1.0675 -0.1295 0.1248 + 6313TIP3 OH240957 6.289 0.114 7.080 0.0691 -0.0375 0.7796 + 6313TIP3 H140958 6.359 0.123 7.015 -0.4948 -0.3060 0.1174 + 6313TIP3 H240959 6.249 0.201 7.086 0.9563 0.3201 1.7533 + 6314TIP3 OH240960 5.063 3.933 0.253 -0.0384 0.9932 -0.1645 + 6314TIP3 H140961 5.100 3.970 0.333 1.9823 2.7831 -1.8261 + 6314TIP3 H240962 4.972 3.964 0.252 -0.0215 1.1503 1.2883 + 6315TIP3 OH240963 4.549 0.411 6.667 -0.2622 -0.4881 0.0932 + 6315TIP3 H140964 4.484 0.482 6.668 -1.3027 -1.0930 -4.3922 + 6315TIP3 H240965 4.631 0.454 6.643 0.5375 -0.1530 3.0007 + 6316TIP3 OH240966 3.124 7.045 1.059 0.4886 0.5915 -0.3580 + 6316TIP3 H140967 3.127 7.019 0.967 0.9411 -0.7044 0.0050 + 6316TIP3 H240968 3.163 7.133 1.061 1.8415 0.0318 -1.2066 + 6317TIP3 OH240969 5.525 5.277 1.129 0.1753 -0.0562 0.4615 + 6317TIP3 H140970 5.590 5.280 1.198 0.7474 0.1677 -0.0791 + 6317TIP3 H240971 5.575 5.260 1.049 -0.5274 -0.8776 0.1735 + 6318TIP3 OH240972 6.473 5.545 8.150 -0.2027 -0.2660 0.2834 + 6318TIP3 H140973 6.475 5.458 8.109 1.2839 -0.6237 1.0333 + 6318TIP3 H240974 6.436 5.531 8.237 1.1038 -0.3944 0.8486 + 6319TIP3 OH240975 3.775 3.541 0.626 -0.0446 0.4605 0.2621 + 6319TIP3 H140976 3.748 3.590 0.704 -0.4633 -1.2957 1.2709 + 6319TIP3 H240977 3.866 3.519 0.642 0.3642 1.4770 -0.5278 + 6320TIP3 OH240978 4.134 2.578 0.509 -0.2248 0.1753 -0.6194 + 6320TIP3 H140979 4.179 2.662 0.508 1.7725 -0.7992 -0.0903 + 6320TIP3 H240980 4.051 2.594 0.553 1.1963 1.3940 1.7990 + 6321TIP3 OH240981 1.629 4.636 2.272 -0.0725 0.4952 -0.0073 + 6321TIP3 H140982 1.606 4.639 2.365 -0.8596 -2.2075 -0.0105 + 6321TIP3 H240983 1.565 4.574 2.234 3.7840 -3.2920 -1.1011 + 6322TIP3 OH240984 2.362 5.682 8.716 0.1200 0.1800 -0.5788 + 6322TIP3 H140985 2.444 5.680 8.667 1.8649 -0.5167 2.1802 + 6322TIP3 H240986 2.381 5.638 8.798 -2.8645 0.6002 0.4826 + 6323TIP3 OH240987 2.181 4.128 0.977 0.8836 -0.4354 -0.1342 + 6323TIP3 H140988 2.158 4.086 1.060 1.9242 0.8723 0.8555 + 6323TIP3 H240989 2.265 4.089 0.953 0.7286 -0.5923 -0.4324 + 6324TIP3 OH240990 3.459 2.837 9.501 -0.4445 0.0993 0.0264 + 6324TIP3 H140991 3.441 2.807 9.591 -2.1822 0.5252 -0.1424 + 6324TIP3 H240992 3.546 2.803 9.482 -0.3378 -0.6343 1.6135 + 6325TIP3 OH240993 5.463 5.050 0.395 -0.1676 0.3693 0.5297 + 6325TIP3 H140994 5.432 5.126 0.346 -2.0216 -0.9138 -0.4110 + 6325TIP3 H240995 5.469 4.980 0.331 0.2271 -0.6196 1.6056 + 6326TIP3 OH240996 0.072 5.153 1.743 0.6828 0.2565 -0.1624 + 6326TIP3 H140997 0.110 5.241 1.741 0.6848 0.2456 -1.7974 + 6326TIP3 H240998 -0.007 5.163 1.795 0.9558 1.1026 0.1218 + 6327TIP3 OH240999 4.550 2.927 0.067 -0.7375 -0.5684 0.1102 + 6327TIP3 H141000 4.462 2.898 0.093 -0.6501 0.1080 1.2234 + 6327TIP3 H241001 4.601 2.924 0.148 0.1993 -0.6842 -0.4730 + 6328TIP3 OH241002 0.934 1.233 9.710 0.7233 0.5908 0.2573 + 6328TIP3 H141003 0.942 1.263 9.619 -0.9885 1.9478 0.5010 + 6328TIP3 H241004 0.961 1.308 9.762 -1.3878 0.9861 0.8705 + 6329TIP3 OH241005 5.838 6.386 9.537 0.1254 -0.3234 0.2405 + 6329TIP3 H141006 5.926 6.421 9.528 -0.0284 -0.3482 -2.0020 + 6329TIP3 H241007 5.806 6.422 9.620 2.0104 0.1593 0.8051 + 6330TIP3 OH241008 2.296 0.606 7.724 0.0389 -0.6166 -0.0154 + 6330TIP3 H141009 2.249 0.537 7.771 1.4220 -1.9594 -0.5265 + 6330TIP3 H241010 2.260 0.605 7.636 -0.7014 0.0865 0.2675 + 6331TIP3 OH241011 0.185 2.603 2.110 0.1077 -0.2361 0.0127 + 6331TIP3 H141012 0.217 2.546 2.180 -0.6594 -0.7867 -0.0776 + 6331TIP3 H241013 0.100 2.635 2.142 -1.4383 -2.3857 -1.6087 + 6332TIP3 OH241014 1.703 5.742 7.365 -0.0594 0.7239 -0.3692 + 6332TIP3 H141015 1.709 5.799 7.288 -0.9453 -0.0075 -1.0096 + 6332TIP3 H241016 1.655 5.665 7.334 0.2542 0.0660 0.7260 + 6333TIP3 OH241017 6.285 7.201 7.433 0.2326 -0.7453 0.5922 + 6333TIP3 H141018 6.352 7.155 7.483 2.0229 1.9615 0.9669 + 6333TIP3 H241019 6.330 7.226 7.352 -1.3457 -1.5142 -0.5697 + 6334TIP3 OH241020 2.765 6.784 1.994 0.3720 0.0333 -0.4572 + 6334TIP3 H141021 2.721 6.718 2.046 0.9761 2.2240 3.1631 + 6334TIP3 H241022 2.852 6.748 1.977 1.0191 0.1453 2.2693 + 6335TIP3 OH241023 7.548 0.397 7.961 0.1051 -0.1564 0.3417 + 6335TIP3 H141024 7.594 0.378 7.879 1.5906 0.4336 0.9915 + 6335TIP3 H241025 7.469 0.344 7.957 0.6007 -0.8439 -1.0708 + 6336TIP3 OH241026 4.656 3.538 2.953 0.0262 0.7208 0.5319 + 6336TIP3 H141027 4.738 3.587 2.965 0.0156 0.8627 0.0650 + 6336TIP3 H241028 4.634 3.553 2.861 0.0269 -0.1783 0.3802 + 6337TIP3 OH241029 5.430 4.297 9.240 -0.1421 0.6875 -0.4969 + 6337TIP3 H141030 5.429 4.379 9.191 0.2279 0.0216 -1.6371 + 6337TIP3 H241031 5.436 4.229 9.174 -0.3708 -0.2722 0.4405 + 6338TIP3 OH241032 3.680 5.934 1.626 -0.6116 -0.1546 -0.2046 + 6338TIP3 H141033 3.680 6.020 1.584 0.2766 -0.7758 -1.5624 + 6338TIP3 H241034 3.767 5.899 1.606 -1.6029 -2.1187 -1.2911 + 6339TIP3 OH241035 1.318 2.826 8.158 -0.1267 -0.4748 -0.5507 + 6339TIP3 H141036 1.414 2.819 8.162 -0.1863 -1.9640 -1.0284 + 6339TIP3 H241037 1.300 2.919 8.170 1.3966 -0.1324 -0.7123 + 6340TIP3 OH241038 0.490 7.454 9.630 0.1083 -0.1070 -0.1437 + 6340TIP3 H141039 0.401 7.426 9.607 0.7787 -1.3260 -1.3415 + 6340TIP3 H241040 0.478 7.540 9.671 -1.5132 0.2729 -1.3378 + 6341TIP3 OH241041 4.634 5.844 7.437 -0.2199 0.1631 -0.2865 + 6341TIP3 H141042 4.699 5.849 7.367 -0.0706 -0.2789 -0.1828 + 6341TIP3 H241043 4.618 5.935 7.462 -0.2388 0.3160 -0.8593 + 6342TIP3 OH241044 1.636 4.171 8.935 -0.1692 -0.2901 0.4549 + 6342TIP3 H141045 1.602 4.119 8.863 -1.7461 -0.6543 1.4108 + 6342TIP3 H241046 1.596 4.132 9.013 1.7884 -0.1651 1.5819 + 6343TIP3 OH241047 0.928 3.170 0.631 0.0503 0.5727 -0.1915 + 6343TIP3 H141048 0.912 3.083 0.666 0.5536 1.1790 1.6320 + 6343TIP3 H241049 0.844 3.195 0.591 -1.1413 0.5185 2.1187 + 6344TIP3 OH241050 5.354 2.838 7.779 -0.1637 0.0484 -0.3415 + 6344TIP3 H141051 5.330 2.799 7.863 0.2761 1.6417 0.5633 + 6344TIP3 H241052 5.270 2.854 7.736 -0.5504 1.1945 0.7527 + 6345TIP3 OH241053 6.050 4.039 1.296 0.2061 0.4486 -0.0505 + 6345TIP3 H141054 5.975 4.054 1.238 0.2472 -1.3548 -0.6311 + 6345TIP3 H241055 6.012 4.036 1.384 -0.3181 0.1104 -0.2863 + 6346TIP3 OH241056 6.307 6.201 8.008 0.1202 0.2523 -0.3415 + 6346TIP3 H141057 6.262 6.146 8.073 2.2850 -0.9333 0.2598 + 6346TIP3 H241058 6.249 6.200 7.932 -1.0972 -0.7653 0.5439 + 6347TIP3 OH241059 6.682 6.744 2.412 -0.2574 0.1254 0.1210 + 6347TIP3 H141060 6.758 6.695 2.445 0.4137 -0.4736 -2.0748 + 6347TIP3 H241061 6.623 6.676 2.378 -0.2615 0.7072 -1.1054 + 6348TIP3 OH241062 0.645 1.099 2.153 -0.2643 -0.7441 -0.2159 + 6348TIP3 H141063 0.621 1.139 2.070 0.0630 -1.4285 -0.6525 + 6348TIP3 H241064 0.584 1.026 2.163 -0.4782 -0.5041 0.2857 + 6349TIP3 OH241065 4.497 3.400 3.246 -0.0395 -0.6998 -0.1769 + 6349TIP3 H141066 4.491 3.490 3.216 -0.8797 -0.5597 0.3722 + 6349TIP3 H241067 4.426 3.354 3.200 -0.0010 -0.9443 0.0021 + 6350TIP3 OH241068 1.047 6.348 2.420 -0.1737 -0.2564 -0.2019 + 6350TIP3 H141069 1.055 6.370 2.513 -0.0662 -0.9181 -0.0470 + 6350TIP3 H241070 0.960 6.381 2.395 -1.0073 -1.7017 0.6263 + 6351TIP3 OH241071 4.676 0.557 1.051 -0.1043 0.0595 -0.0563 + 6351TIP3 H141072 4.605 0.559 0.988 -1.6254 2.5448 1.5623 + 6351TIP3 H241073 4.651 0.490 1.115 0.6411 -1.3003 -1.1341 + 6352TIP3 OH241074 6.395 2.731 0.616 0.2463 -0.6030 0.0843 + 6352TIP3 H141075 6.361 2.802 0.562 0.9279 0.6804 1.2617 + 6352TIP3 H241076 6.382 2.761 0.706 2.0376 -1.2059 0.5982 + 6353TIP3 OH241077 6.646 2.782 6.870 0.3674 -0.5093 0.1334 + 6353TIP3 H141078 6.564 2.813 6.833 1.4759 0.8865 -1.3026 + 6353TIP3 H241079 6.703 2.768 6.794 1.6703 -0.8104 1.1275 + 6354TIP3 OH241080 6.415 7.340 0.942 -0.2229 -0.4427 0.5209 + 6354TIP3 H141081 6.503 7.330 0.979 0.1086 0.4914 0.0493 + 6354TIP3 H241082 6.405 7.435 0.932 -0.5315 -0.6211 -1.1814 + 6355TIP3 OH241083 3.349 1.744 2.201 0.3504 0.0356 0.0381 + 6355TIP3 H141084 3.445 1.751 2.199 0.3893 -0.4413 0.0305 + 6355TIP3 H241085 3.332 1.650 2.203 -0.0732 0.0873 2.2742 + 6356TIP3 OH241086 1.692 0.677 2.192 0.1948 0.0702 0.0948 + 6356TIP3 H141087 1.674 0.761 2.150 -2.1176 0.0855 0.9647 + 6356TIP3 H241088 1.621 0.667 2.256 0.7474 -2.2790 0.4156 + 6357TIP3 OH241089 2.520 4.976 8.304 -0.0367 -0.7590 -0.1819 + 6357TIP3 H141090 2.435 5.010 8.333 0.1487 -0.4767 0.0354 + 6357TIP3 H241091 2.582 5.007 8.370 0.5513 0.7285 -1.3615 + 6358TIP3 OH241092 7.579 5.833 2.092 0.5169 -0.7326 0.2985 + 6358TIP3 H141093 7.639 5.877 2.033 1.5627 -1.9833 0.3729 + 6358TIP3 H241094 7.510 5.798 2.035 0.3581 -0.0981 0.0953 + 6359TIP3 OH241095 6.213 1.030 0.411 0.2740 -0.3687 0.0039 + 6359TIP3 H141096 6.129 0.984 0.409 -0.2282 0.5278 -1.0732 + 6359TIP3 H241097 6.209 1.089 0.336 1.8375 -0.2360 -0.0095 + 6360TIP3 OH241098 1.662 4.880 8.378 -0.1683 0.1406 -0.1879 + 6360TIP3 H141099 1.715 4.908 8.303 -0.7976 2.1455 0.0520 + 6360TIP3 H241100 1.621 4.798 8.350 1.1376 -0.1617 -1.2809 + 6361TIP3 OH241101 3.108 5.614 6.748 -0.2649 0.2765 0.1393 + 6361TIP3 H141102 3.106 5.680 6.817 2.5613 0.0393 0.5692 + 6361TIP3 H241103 3.084 5.533 6.792 0.7966 0.2626 0.7420 + 6362TIP3 OH241104 6.393 3.000 0.377 0.3935 -0.1745 0.5551 + 6362TIP3 H141105 6.357 3.015 0.464 1.0244 0.1441 0.7651 + 6362TIP3 H241106 6.423 3.086 0.348 1.0011 -0.4375 0.3908 + 6363TIP3 OH241107 4.145 5.242 2.667 -0.4564 -0.1144 -0.2468 + 6363TIP3 H141108 4.072 5.288 2.709 -0.4055 -1.3926 1.3214 + 6363TIP3 H241109 4.149 5.280 2.580 -1.7701 1.3409 0.2683 + 6364TIP3 OH241110 6.607 0.442 8.647 0.1435 0.2299 0.8208 + 6364TIP3 H141111 6.643 0.429 8.735 -1.2129 0.2103 1.4050 + 6364TIP3 H241112 6.658 0.384 8.591 -1.7484 -3.1955 2.3169 + 6365TIP3 OH241113 5.937 3.452 0.758 -0.1577 -0.2749 -0.4010 + 6365TIP3 H141114 5.862 3.498 0.796 -0.0962 0.3193 -0.9847 + 6365TIP3 H241115 6.007 3.517 0.756 0.6922 -1.0971 1.0448 + 6366TIP3 OH241116 2.401 1.944 1.761 -0.1663 -0.6108 -0.6753 + 6366TIP3 H141117 2.413 1.866 1.815 -0.3014 -0.1940 -0.0229 + 6366TIP3 H241118 2.475 1.943 1.700 0.7913 -0.3686 0.4361 + 6367TIP3 OH241119 4.660 2.732 9.293 -0.4850 -0.1912 0.1191 + 6367TIP3 H141120 4.683 2.818 9.258 -0.2019 -1.2913 -2.6427 + 6367TIP3 H241121 4.682 2.737 9.386 -0.3514 2.6462 0.0029 + 6368TIP3 OH241122 3.444 4.439 6.696 -0.3195 0.3397 0.1623 + 6368TIP3 H141123 3.357 4.478 6.693 -0.3399 0.2937 -3.2191 + 6368TIP3 H241124 3.492 4.493 6.758 -1.7691 2.5840 -0.5503 + 6369TIP3 OH241125 6.491 4.825 9.254 0.3463 -0.3970 0.0555 + 6369TIP3 H141126 6.466 4.828 9.162 -0.8467 -2.5024 0.2458 + 6369TIP3 H241127 6.437 4.892 9.297 1.6146 1.2940 -0.8527 + 6370TIP3 OH241128 3.686 3.881 0.480 -0.8038 -0.0390 0.2208 + 6370TIP3 H141129 3.694 3.977 0.478 0.7824 -0.1334 0.6940 + 6370TIP3 H241130 3.754 3.850 0.421 -0.7419 -0.9009 0.7219 + 6371TIP3 OH241131 0.357 5.857 1.987 -0.4254 0.5733 0.1265 + 6371TIP3 H141132 0.384 5.778 2.034 1.2891 0.2920 -1.2422 + 6371TIP3 H241133 0.440 5.900 1.964 -1.2422 1.3059 -1.5965 + 6372TIP3 OH241134 7.550 5.125 8.277 -0.0428 -0.3715 -0.3475 + 6372TIP3 H141135 7.512 5.205 8.240 -0.2514 -0.2632 0.0947 + 6372TIP3 H241136 7.479 5.061 8.275 -0.4773 0.0267 1.1078 + 6373TIP3 OH241137 4.086 2.668 0.213 -0.3268 1.1107 -0.4400 + 6373TIP3 H141138 4.034 2.623 0.146 -0.3151 1.2686 -0.5535 + 6373TIP3 H241139 4.027 2.675 0.288 0.0037 -0.0395 -0.0557 + 6374TIP3 OH241140 5.055 4.400 9.691 -0.7776 0.1038 -0.2763 + 6374TIP3 H141141 5.096 4.446 9.618 -2.8294 -0.9777 -2.2416 + 6374TIP3 H241142 5.035 4.313 9.655 -0.5705 -0.9794 2.0612 + 6375TIP3 OH241143 5.508 3.490 8.000 -0.1787 -0.4603 0.2284 + 6375TIP3 H141144 5.554 3.471 7.918 -0.4602 -2.4631 0.4939 + 6375TIP3 H241145 5.481 3.581 7.991 -0.9136 -0.8505 -2.2873 + 6376TIP3 OH241146 0.794 0.113 8.128 0.0462 -0.8220 -0.1525 + 6376TIP3 H141147 0.752 0.040 8.174 -0.1517 -0.8914 -0.4392 + 6376TIP3 H241148 0.753 0.114 8.042 -0.5543 0.1656 0.1370 + 6377TIP3 OH241149 0.475 2.325 2.170 -0.3687 0.0549 0.1537 + 6377TIP3 H141150 0.466 2.370 2.085 1.0972 0.2559 0.0878 + 6377TIP3 H241151 0.568 2.330 2.190 -0.4909 -1.2077 1.1327 + 6378TIP3 OH241152 5.250 1.607 9.783 0.4935 0.3648 -0.0602 + 6378TIP3 H141153 5.261 1.683 9.839 -0.0341 0.5712 -0.2261 + 6378TIP3 H241154 5.315 1.618 9.714 1.7320 -0.3287 0.9566 + 6379TIP3 OH241155 1.969 4.648 8.700 0.1455 -0.1514 -0.1222 + 6379TIP3 H141156 1.904 4.602 8.754 -0.0539 0.9684 0.6260 + 6379TIP3 H241157 2.037 4.675 8.763 -1.5483 3.8915 0.2649 + 6380TIP3 OH241158 7.043 1.129 8.581 0.7072 0.1454 0.4431 + 6380TIP3 H141159 6.993 1.151 8.659 -0.1715 -0.0125 -0.0540 + 6380TIP3 H241160 7.088 1.047 8.602 0.1882 -0.0857 0.6652 + 6381TIP3 OH241161 6.107 1.318 9.169 -0.6499 -0.5381 0.2132 + 6381TIP3 H141162 6.090 1.379 9.240 -2.6765 0.7600 -1.2967 + 6381TIP3 H241163 6.044 1.341 9.101 0.7156 -2.1837 -1.7446 + 6382TIP3 OH241164 6.320 6.459 1.916 -0.1599 0.1905 -0.5057 + 6382TIP3 H141165 6.332 6.365 1.907 -0.9965 0.1769 -1.6924 + 6382TIP3 H241166 6.235 6.468 1.960 -1.2332 0.3799 -2.5050 + 6383TIP3 OH241167 5.250 6.694 8.627 0.2871 0.1278 0.2168 + 6383TIP3 H141168 5.310 6.624 8.655 -0.2801 -1.5197 -2.3375 + 6383TIP3 H241169 5.194 6.709 8.703 1.0090 -1.6003 1.1570 + 6384TIP3 OH241170 1.176 1.800 7.521 0.1638 -0.2580 0.1337 + 6384TIP3 H141171 1.246 1.858 7.493 0.0900 1.1945 2.6671 + 6384TIP3 H241172 1.150 1.753 7.442 1.0085 2.3357 -1.8020 + 6385TIP3 OH241173 4.936 6.413 7.628 -0.1352 -0.2717 0.0103 + 6385TIP3 H141174 4.929 6.401 7.534 1.4954 2.0010 -0.4925 + 6385TIP3 H241175 4.996 6.345 7.658 -1.0686 -1.3260 -0.4777 + 6386TIP3 OH241176 4.223 5.216 8.410 -0.1406 0.1876 -0.0425 + 6386TIP3 H141177 4.237 5.265 8.329 1.1455 -0.6778 -0.3655 + 6386TIP3 H241178 4.173 5.276 8.466 -1.0810 0.7831 -1.4671 + 6387TIP3 OH241179 6.125 7.464 0.582 0.2718 -0.2539 -0.1628 + 6387TIP3 H141180 6.199 7.404 0.579 -1.2132 -2.1690 -0.9536 + 6387TIP3 H241181 6.097 7.464 0.674 1.1072 0.3675 0.1095 + 6388TIP3 OH241182 4.571 3.925 9.440 0.5913 0.0864 0.2054 + 6388TIP3 H141183 4.599 3.998 9.384 -0.0758 0.1822 -0.0140 + 6388TIP3 H241184 4.481 3.947 9.464 0.8177 -0.0361 1.1909 + 6389TIP3 OH241185 0.118 4.037 9.161 0.3629 0.3360 0.4120 + 6389TIP3 H141186 0.173 4.020 9.238 -0.3327 -0.6626 0.7079 + 6389TIP3 H241187 0.055 4.103 9.190 0.6028 0.5550 0.4449 + 6390TIP3 OH241188 1.121 0.030 2.022 -0.7754 0.8338 0.7453 + 6390TIP3 H141189 1.163 -0.056 2.017 3.3223 2.5793 1.1172 + 6390TIP3 H241190 1.087 0.035 2.112 1.1091 0.4109 1.5331 + 6391TIP3 OH241191 2.658 0.134 2.714 -0.1918 -0.1329 0.1437 + 6391TIP3 H141192 2.609 0.061 2.750 -0.4799 1.0277 2.2730 + 6391TIP3 H241193 2.615 0.153 2.631 -0.4995 -1.9514 -0.1559 + 6392TIP3 OH241194 4.231 7.274 8.393 -0.2776 0.8533 -0.3559 + 6392TIP3 H141195 4.242 7.362 8.428 -0.5162 0.4072 0.9233 + 6392TIP3 H241196 4.256 7.280 8.301 0.6611 2.0389 -0.0381 + 6393TIP3 OH241197 5.250 1.005 1.492 0.1692 -0.3316 -0.3382 + 6393TIP3 H141198 5.297 0.923 1.478 -0.1540 -0.6074 0.1584 + 6393TIP3 H241199 5.159 0.985 1.469 0.1559 -0.0204 -0.5497 + 6394TIP3 OH241200 0.932 4.399 9.556 0.1308 -0.1979 -0.0929 + 6394TIP3 H141201 1.016 4.445 9.565 0.6437 -1.3820 1.5214 + 6394TIP3 H241202 0.934 4.364 9.467 0.8027 0.8185 -0.5024 + 6395TIP3 OH241203 3.379 5.807 0.271 -0.2109 0.2949 0.0501 + 6395TIP3 H141204 3.361 5.793 0.364 0.4020 -0.5231 0.0597 + 6395TIP3 H241205 3.318 5.749 0.226 -1.1288 1.3500 -0.1065 + 6396TIP3 OH241206 3.871 2.095 8.747 -0.1662 -0.1260 -0.1176 + 6396TIP3 H141207 3.890 2.001 8.748 0.4333 -0.0061 1.0541 + 6396TIP3 H241208 3.775 2.099 8.753 -0.2409 -0.6598 -0.7759 + 6397TIP3 OH241209 5.362 2.865 2.396 -0.2842 -0.1324 0.4061 + 6397TIP3 H141210 5.348 2.788 2.340 -0.5673 0.5511 -0.4816 + 6397TIP3 H241211 5.276 2.906 2.402 -0.3944 -0.5476 1.8868 + 6398TIP3 OH241212 0.260 1.679 2.193 0.2925 -0.1315 0.2574 + 6398TIP3 H141213 0.347 1.713 2.213 -0.3274 1.5791 0.2394 + 6398TIP3 H241214 0.210 1.690 2.274 0.1917 -1.5011 0.3984 + 6399TIP3 OH241215 4.397 4.837 6.784 0.4632 0.2944 -0.3682 + 6399TIP3 H141216 4.331 4.896 6.749 -0.6152 -0.5785 0.1229 + 6399TIP3 H241217 4.431 4.882 6.862 -0.9978 -0.0919 0.5259 + 6400TIP3 OH241218 2.784 6.461 0.228 -0.1329 0.5621 0.2031 + 6400TIP3 H141219 2.847 6.525 0.195 0.7208 -0.6914 -0.7016 + 6400TIP3 H241220 2.700 6.507 0.226 0.4937 1.7427 -0.1216 + 6401TIP3 OH241221 7.226 5.296 2.699 -0.0041 0.4112 -0.9863 + 6401TIP3 H141222 7.320 5.279 2.691 0.4893 1.7840 1.0267 + 6401TIP3 H241223 7.203 5.264 2.786 -1.1149 1.3073 -0.9266 + 6402TIP3 OH241224 2.979 2.634 7.506 -0.2576 -0.2038 -0.3040 + 6402TIP3 H141225 3.025 2.702 7.456 1.3480 0.8047 2.3307 + 6402TIP3 H241226 3.017 2.552 7.475 -0.7131 0.2040 -2.0568 + 6403TIP3 OH241227 0.870 5.689 8.580 0.3234 0.2231 -0.2376 + 6403TIP3 H141228 0.809 5.744 8.627 1.3674 -0.4497 2.0618 + 6403TIP3 H241229 0.873 5.725 8.491 -1.9606 1.3682 0.0996 + 6404TIP3 OH241230 5.996 5.747 1.581 -0.7298 0.1220 0.3749 + 6404TIP3 H141231 6.058 5.744 1.508 -0.2277 -0.0375 0.8009 + 6404TIP3 H241232 6.013 5.667 1.631 -1.3573 0.0189 0.4359 + 6405TIP3 OH241233 7.302 4.959 2.820 -0.0462 0.5990 0.0366 + 6405TIP3 H141234 7.258 4.987 2.739 0.7400 -0.7894 -0.9143 + 6405TIP3 H241235 7.266 4.872 2.838 1.0037 0.1960 0.2383 + 6406TIP3 OH241236 0.589 0.324 9.314 0.9064 0.3731 0.2456 + 6406TIP3 H141237 0.586 0.324 9.410 1.9780 1.4980 0.3076 + 6406TIP3 H241238 0.506 0.362 9.287 0.4014 -0.3858 0.7105 + 6407TIP3 OH241239 1.980 2.813 1.366 -0.2518 -0.3127 -0.8153 + 6407TIP3 H141240 1.912 2.875 1.394 -0.2785 0.3569 -2.2385 + 6407TIP3 H241241 2.062 2.855 1.390 -0.2946 -0.0552 -1.1026 + 6408TIP3 OH241242 6.067 0.911 9.802 -0.2117 -0.1670 0.1713 + 6408TIP3 H141243 6.000 0.843 9.798 0.2888 -0.6100 -1.9949 + 6408TIP3 H241244 6.070 0.947 9.713 2.2976 -0.0446 0.2390 + 6409TIP3 OH241245 1.454 6.984 6.415 -0.3424 0.3710 -0.2399 + 6409TIP3 H141246 1.375 6.965 6.364 -1.0688 1.1133 0.5858 + 6409TIP3 H241247 1.508 7.037 6.357 -0.1138 -0.7146 -1.0679 + 6410TIP3 OH241248 1.135 1.708 7.780 -0.3993 0.3635 0.2342 + 6410TIP3 H141249 1.168 1.619 7.773 0.4139 0.4447 2.2330 + 6410TIP3 H241250 1.160 1.750 7.698 1.9387 -0.4131 0.4642 + 6411TIP3 OH241251 6.720 5.443 2.042 -0.3385 0.4689 -0.3395 + 6411TIP3 H141252 6.653 5.396 1.992 -1.6155 -0.2542 1.9208 + 6411TIP3 H241253 6.682 5.530 2.057 0.3677 0.9498 -1.1925 + 6412TIP3 OH241254 1.182 4.234 1.412 0.2021 -0.1041 -0.4869 + 6412TIP3 H141255 1.262 4.189 1.386 -0.9481 -1.8209 -1.2737 + 6412TIP3 H241256 1.126 4.164 1.447 -2.3068 0.3294 -3.2171 + 6413TIP3 OH241257 4.772 6.096 1.845 -0.3711 0.4566 -0.6063 + 6413TIP3 H141258 4.732 6.016 1.812 -2.9238 1.6898 -0.7651 + 6413TIP3 H241259 4.859 6.097 1.806 -0.8143 -1.5107 -1.7798 + 6414TIP3 OH241260 6.292 5.056 8.746 0.1548 0.0850 0.1862 + 6414TIP3 H141261 6.208 5.023 8.778 -0.3198 1.8323 0.8651 + 6414TIP3 H241262 6.338 5.084 8.825 1.5107 -1.0860 -0.1568 + 6415TIP3 OH241263 2.473 4.407 7.666 -0.0527 -0.4387 0.5429 + 6415TIP3 H141264 2.560 4.417 7.626 0.0614 -0.7675 0.7107 + 6415TIP3 H241265 2.463 4.486 7.719 -0.0245 -0.2067 0.2072 + 6416TIP3 OH241266 3.732 3.384 9.950 0.0235 -0.3538 -0.5867 + 6416TIP3 H141267 3.643 3.398 9.918 -0.5853 -1.0457 0.6982 + 6416TIP3 H241268 3.754 3.465 9.997 -0.8965 -1.0291 1.1272 + 6417TIP3 OH241269 3.543 0.886 0.612 0.6447 -0.1897 0.8929 + 6417TIP3 H141270 3.494 0.950 0.562 0.9903 -1.0845 -0.6814 + 6417TIP3 H241271 3.500 0.882 0.697 -2.2260 -1.1531 -0.5014 + 6418TIP3 OH241272 2.487 6.807 6.205 -0.1268 0.6027 0.0067 + 6418TIP3 H141273 2.415 6.867 6.223 -1.3413 -0.7140 -0.2512 + 6418TIP3 H241274 2.445 6.731 6.163 1.2977 -0.5569 0.5925 + 6419TIP3 OH241275 4.721 3.084 3.069 -0.1054 -0.0070 -0.1335 + 6419TIP3 H141276 4.766 3.023 3.012 -1.4629 -0.9060 -0.3012 + 6419TIP3 H241277 4.667 3.137 3.010 0.3318 0.7103 0.1016 + 6420TIP3 OH241278 5.590 1.483 8.223 0.7851 0.4174 -0.8488 + 6420TIP3 H141279 5.539 1.404 8.205 -1.2904 1.7695 -1.2487 + 6420TIP3 H241280 5.544 1.524 8.297 1.2601 1.7368 -1.2657 + 6421TIP3 OH241281 3.465 5.038 9.440 0.1757 0.2124 -0.2366 + 6421TIP3 H141282 3.403 4.966 9.453 -1.8365 2.0730 1.1814 + 6421TIP3 H241283 3.477 5.042 9.345 -1.2572 -0.7204 -0.4900 + 6422TIP3 OH241284 0.012 5.286 7.075 -0.0009 0.2016 0.1621 + 6422TIP3 H141285 0.095 5.296 7.121 0.3613 -1.4384 -0.0954 + 6422TIP3 H241286 0.013 5.356 7.009 0.0511 1.7444 1.7068 + 6423TIP3 OH241287 6.395 4.899 0.280 0.2010 0.1362 -0.7591 + 6423TIP3 H141288 6.388 4.928 0.188 -1.0279 -2.0316 -1.4065 + 6423TIP3 H241289 6.402 4.804 0.275 1.7933 0.0569 1.3722 + 6424TIP3 OH241290 2.697 4.470 2.434 0.5726 0.0938 0.2587 + 6424TIP3 H141291 2.706 4.429 2.520 0.2512 -0.2375 0.1392 + 6424TIP3 H241292 2.603 4.489 2.427 0.9311 2.4833 1.0534 + 6425TIP3 OH241293 6.372 1.703 7.466 0.3065 0.5571 0.1004 + 6425TIP3 H141294 6.326 1.625 7.435 0.9889 -0.5466 1.7524 + 6425TIP3 H241295 6.307 1.773 7.460 -1.0761 -0.6255 0.8264 + 6426TIP3 OH241296 0.398 6.836 0.642 0.1801 -0.0341 0.0700 + 6426TIP3 H141297 0.392 6.853 0.736 0.5469 1.2722 -0.1206 + 6426TIP3 H241298 0.492 6.831 0.624 0.1164 -2.1792 0.0565 + 6427TIP3 OH241299 4.275 4.301 7.046 -0.1759 0.1474 0.4552 + 6427TIP3 H141300 4.240 4.222 7.004 2.1902 -1.1891 0.7997 + 6427TIP3 H241301 4.221 4.372 7.012 -0.7299 -1.2947 -1.9354 + 6428TIP3 OH241302 1.100 3.969 9.236 -0.4177 0.2234 -0.4308 + 6428TIP3 H141303 1.176 3.935 9.283 -2.6207 -1.4198 2.2825 + 6428TIP3 H241304 1.044 3.893 9.221 -2.4476 1.6116 -0.3941 + 6429TIP3 OH241305 5.710 7.468 1.200 0.1072 0.1562 -0.3074 + 6429TIP3 H141306 5.788 7.422 1.169 1.0910 0.9424 0.9175 + 6429TIP3 H241307 5.659 7.400 1.245 1.5930 0.1727 1.5783 + 6430TIP3 OH241308 6.685 7.318 1.010 -0.0671 -0.8656 0.3706 + 6430TIP3 H141309 6.740 7.249 1.048 0.1553 -1.8350 -1.6117 + 6430TIP3 H241310 6.710 7.322 0.918 -1.7061 0.2821 -0.0856 + 6431TIP3 OH241311 6.882 3.703 7.059 -0.2651 0.4016 -0.7142 + 6431TIP3 H141312 6.823 3.776 7.077 0.5209 0.8385 0.1290 + 6431TIP3 H241313 6.961 3.722 7.109 0.0342 -0.9283 -0.6438 + 6432TIP3 OH241314 6.240 0.397 0.149 -0.4200 -0.4768 -0.1326 + 6432TIP3 H141315 6.309 0.344 0.108 -0.1938 1.0396 -1.8692 + 6432TIP3 H241316 6.283 0.438 0.223 0.0806 -0.8258 -0.2179 + 6433TIP3 OH241317 1.715 7.438 1.733 0.3067 -0.0139 -0.2540 + 6433TIP3 H141318 1.645 7.386 1.692 -0.0889 0.5029 -0.2512 + 6433TIP3 H241319 1.794 7.415 1.684 0.0780 -0.3741 -0.4602 + 6434TIP3 OH241320 6.304 1.004 7.387 -0.0696 0.3625 0.3047 + 6434TIP3 H141321 6.395 1.007 7.417 -0.3908 0.7212 1.2651 + 6434TIP3 H241322 6.256 1.058 7.449 -0.5972 2.0477 -1.4679 + 6435TIP3 OH241323 3.506 3.306 8.904 0.1944 -0.4890 -0.0937 + 6435TIP3 H141324 3.580 3.312 8.965 -0.1168 -0.4561 0.2889 + 6435TIP3 H241325 3.465 3.222 8.925 0.0140 -0.4213 -0.1750 + 6436TIP3 OH241326 6.043 6.796 2.004 -0.4566 0.3356 -0.1572 + 6436TIP3 H141327 6.030 6.770 2.095 -1.3744 0.5032 -0.2360 + 6436TIP3 H241328 5.998 6.730 1.953 2.6254 -1.5578 -0.6985 + 6437TIP3 OH241329 5.963 5.498 1.738 -0.6902 0.5705 -0.3832 + 6437TIP3 H141330 5.962 5.409 1.702 2.7275 0.6301 -0.9784 + 6437TIP3 H241331 6.023 5.493 1.813 0.3453 2.5269 -1.0106 + 6438TIP3 OH241332 4.575 4.647 9.504 -0.2501 0.1228 -0.0387 + 6438TIP3 H141333 4.659 4.627 9.545 0.9724 2.9902 -0.8459 + 6438TIP3 H241334 4.512 4.646 9.576 1.2574 1.8777 1.4145 + 6439TIP3 OH241335 2.743 5.256 7.899 0.1004 -0.3928 -0.6561 + 6439TIP3 H141336 2.691 5.208 7.964 -0.3053 -0.8484 -1.2948 + 6439TIP3 H241337 2.823 5.281 7.945 0.3605 -1.7580 -0.3111 + 6440TIP3 OH241338 5.100 6.844 8.984 0.4927 0.3627 -0.3343 + 6440TIP3 H141339 5.016 6.844 9.029 0.5020 1.1741 -0.3035 + 6440TIP3 H241340 5.084 6.888 8.901 0.6774 -0.3349 -0.7498 + 6441TIP3 OH241341 0.122 6.753 8.345 0.0351 -0.0447 -0.0246 + 6441TIP3 H141342 0.104 6.774 8.436 -0.6910 2.7301 -0.7238 + 6441TIP3 H241343 0.042 6.711 8.314 -1.4031 2.7168 -0.3619 + 6442TIP3 OH241344 5.450 2.500 2.863 0.1934 -0.3232 -0.4634 + 6442TIP3 H141345 5.520 2.449 2.903 2.0392 2.0441 -0.4418 + 6442TIP3 H241346 5.429 2.567 2.928 0.6172 1.2916 -1.8983 + 6443TIP3 OH241347 2.453 6.273 9.990 -0.3929 0.4771 -0.4164 + 6443TIP3 H141348 2.363 6.304 10.002 -0.3754 0.3100 0.1304 + 6443TIP3 H241349 2.448 6.178 10.001 -0.4500 0.2456 -2.1268 + 6444TIP3 OH241350 1.417 5.865 2.280 -0.4231 0.0493 0.0068 + 6444TIP3 H141351 1.453 5.827 2.359 0.3669 -0.5195 -0.6074 + 6444TIP3 H241352 1.455 5.953 2.276 -1.0699 0.3590 0.6521 + 6445TIP3 OH241353 6.777 2.115 3.105 0.3987 0.5222 -0.0250 + 6445TIP3 H141354 6.815 2.192 3.145 -0.2676 0.8574 -0.0253 + 6445TIP3 H241355 6.795 2.044 3.166 2.0510 0.4310 -0.5772 + 6446TIP3 OH241356 4.887 2.326 2.214 -0.1854 1.0827 0.3889 + 6446TIP3 H141357 4.937 2.265 2.269 -3.3405 0.2896 2.6474 + 6446TIP3 H241358 4.877 2.404 2.268 -1.7581 1.0225 0.2308 + 6447TIP3 OH241359 2.427 6.281 6.257 -0.2653 0.3153 0.5212 + 6447TIP3 H141360 2.355 6.249 6.203 -1.2546 -0.0207 1.9610 + 6447TIP3 H241361 2.405 6.372 6.275 0.8627 0.8999 -0.8693 + 6448TIP3 OH241362 6.680 6.640 0.432 -0.2357 0.1204 0.1972 + 6448TIP3 H141363 6.682 6.549 0.461 -1.9513 -0.7303 -2.0236 + 6448TIP3 H241364 6.627 6.686 0.497 -1.9181 -1.1822 -0.1682 + 6449TIP3 OH241365 5.275 3.288 8.428 0.0789 0.0860 0.3058 + 6449TIP3 H141366 5.275 3.278 8.523 -0.4704 0.2385 0.3291 + 6449TIP3 H241367 5.185 3.268 8.402 -0.4077 2.2890 0.0875 + 6450TIP3 OH241368 5.034 1.082 0.541 0.0737 -0.1786 0.7879 + 6450TIP3 H141369 4.998 1.109 0.626 -0.7977 0.5226 0.2087 + 6450TIP3 H241370 5.016 1.156 0.483 1.2443 -0.3819 0.1382 + 6451TIP3 OH241371 0.061 0.531 0.075 -0.5217 -0.1443 -0.0628 + 6451TIP3 H141372 0.025 0.587 0.145 -1.5248 0.3827 -0.9695 + 6451TIP3 H241373 0.000 0.542 0.002 0.4623 -0.7616 -1.0005 + 6452TIP3 OH241374 0.543 7.317 7.789 0.2471 -0.1190 0.0048 + 6452TIP3 H141375 0.615 7.254 7.786 2.6084 2.4188 -1.0990 + 6452TIP3 H241376 0.574 7.391 7.738 -2.8945 1.4615 0.1620 + 6453TIP3 OH241377 2.424 6.856 0.480 0.1852 0.3950 0.0522 + 6453TIP3 H141378 2.359 6.918 0.515 0.0712 -0.0813 0.7019 + 6453TIP3 H241379 2.373 6.797 0.424 0.1532 0.3899 0.0863 + 6454TIP3 OH241380 5.614 4.487 8.326 -0.5742 0.0143 -0.0018 + 6454TIP3 H141381 5.640 4.424 8.394 -0.0536 -0.9037 -1.0116 + 6454TIP3 H241382 5.668 4.564 8.342 0.7399 -0.8124 -0.3553 + 6455TIP3 OH241383 0.172 1.955 9.267 -0.2566 0.6915 -0.5710 + 6455TIP3 H141384 0.235 1.989 9.330 -0.3674 -0.0901 -0.0231 + 6455TIP3 H241385 0.095 2.011 9.278 -0.8172 -0.3326 1.0608 + 6456TIP3 OH241386 4.022 2.715 1.481 0.9751 -0.3211 0.2515 + 6456TIP3 H141387 3.938 2.756 1.461 0.9128 -0.1912 0.7492 + 6456TIP3 H241388 4.001 2.622 1.491 1.2096 -0.5887 -1.4235 + 6457TIP3 OH241389 5.730 4.926 8.661 -0.6837 -0.4683 0.2055 + 6457TIP3 H141390 5.725 4.923 8.757 -2.0195 0.4059 0.1920 + 6457TIP3 H241391 5.641 4.909 8.632 -0.4314 -0.0459 -0.8593 + 6458TIP3 OH241392 3.676 3.628 1.983 0.0552 0.1205 -0.2764 + 6458TIP3 H141393 3.709 3.539 1.977 -0.9762 -0.2890 -0.1918 + 6458TIP3 H241394 3.582 3.618 2.002 0.3205 1.2389 1.9074 + 6459TIP3 OH241395 7.253 0.207 9.825 0.2377 0.0689 0.2985 + 6459TIP3 H141396 7.222 0.271 9.761 -1.0387 -0.5586 0.2617 + 6459TIP3 H241397 7.253 0.254 9.908 -2.1298 -0.2360 0.5394 + 6460TIP3 OH241398 2.945 5.839 6.815 -0.2829 0.2274 -0.1830 + 6460TIP3 H141399 2.915 5.879 6.897 0.6012 2.8211 -1.0338 + 6460TIP3 H241400 2.891 5.760 6.806 1.7469 -2.0750 4.4850 + 6461TIP3 OH241401 5.304 5.424 1.622 0.0945 0.1763 -0.2563 + 6461TIP3 H141402 5.317 5.382 1.537 0.2385 -0.7026 0.1901 + 6461TIP3 H241403 5.275 5.513 1.600 -1.4280 -0.5064 -1.2160 + 6462TIP3 OH241404 0.680 7.453 6.840 -0.1299 -0.2088 -0.8376 + 6462TIP3 H141405 0.695 7.371 6.793 2.9553 0.1994 -0.7465 + 6462TIP3 H241406 0.622 7.503 6.783 -0.0279 -1.4610 -2.1077 + 6463TIP3 OH241407 7.495 0.351 1.807 -0.1105 0.1551 0.2944 + 6463TIP3 H141408 7.587 0.344 1.830 -0.4669 0.1578 1.8473 + 6463TIP3 H241409 7.494 0.353 1.712 1.5808 1.5522 0.2652 + 6464TIP3 OH241410 1.244 1.874 0.161 -0.1247 0.3192 -0.2835 + 6464TIP3 H141411 1.224 1.927 0.084 -2.3666 0.2265 0.1771 + 6464TIP3 H241412 1.222 1.929 0.235 0.9402 -0.0052 0.2991 + 6465TIP3 OH241413 1.991 6.048 1.667 -0.4046 0.4374 -0.1547 + 6465TIP3 H141414 1.923 6.067 1.731 -0.2969 -1.9848 0.7910 + 6465TIP3 H241415 1.949 5.991 1.602 0.2616 0.3471 -0.5182 + 6466TIP3 OH241416 7.039 1.801 8.998 0.7279 0.6447 -0.0619 + 6466TIP3 H141417 7.014 1.843 8.917 -0.2970 -0.2940 -0.2537 + 6466TIP3 H241418 7.088 1.723 8.971 -1.6244 -0.9725 0.0936 + 6467TIP3 OH241419 0.214 3.024 7.451 -0.0627 0.1208 -0.2497 + 6467TIP3 H141420 0.158 3.070 7.389 1.3278 1.0378 -0.8969 + 6467TIP3 H241421 0.167 3.028 7.534 -0.7028 1.3437 -0.6424 + 6468TIP3 OH241422 7.220 6.591 2.217 -0.1574 0.5535 -0.0484 + 6468TIP3 H141423 7.194 6.652 2.285 -1.6920 0.9295 -0.9020 + 6468TIP3 H241424 7.231 6.645 2.139 0.8815 0.0424 -0.2748 + 6469TIP3 OH241425 3.302 5.067 0.585 -0.1001 0.2759 0.0848 + 6469TIP3 H141426 3.376 5.118 0.552 -0.4791 0.5141 -0.3946 + 6469TIP3 H241427 3.226 5.101 0.539 -0.6930 0.8238 1.3969 + 6470TIP3 OH241428 5.801 1.027 9.521 -0.1200 -0.1029 0.0172 + 6470TIP3 H141429 5.749 1.095 9.479 1.7929 0.8383 -0.9461 + 6470TIP3 H241430 5.887 1.067 9.536 0.5685 -1.7888 0.9111 + 6471TIP3 OH241431 4.817 3.794 7.215 -0.7619 0.2987 0.8499 + 6471TIP3 H141432 4.732 3.754 7.235 -0.6045 -0.6428 -0.1973 + 6471TIP3 H241433 4.823 3.791 7.119 1.0665 -1.0604 0.9364 + 6472TIP3 OH241434 7.322 6.164 8.188 -0.1008 -0.3444 0.6417 + 6472TIP3 H141435 7.300 6.092 8.247 -0.5881 -1.9362 -1.3867 + 6472TIP3 H241436 7.249 6.225 8.196 1.0176 0.7947 3.5167 + 6473TIP3 OH241437 4.906 5.455 9.118 0.2300 0.2990 0.0435 + 6473TIP3 H141438 4.875 5.435 9.030 0.1096 0.0152 0.1503 + 6473TIP3 H241439 4.864 5.390 9.174 -0.2557 0.9058 0.4076 + 6474TIP3 OH241440 5.503 1.975 0.776 0.0067 0.5019 0.0746 + 6474TIP3 H141441 5.507 2.027 0.856 2.7334 -1.1448 1.1523 + 6474TIP3 H241442 5.550 2.027 0.711 0.1964 0.6571 0.3308 + 6475TIP3 OH241443 6.659 0.534 2.077 0.7528 0.5523 -0.3338 + 6475TIP3 H141444 6.619 0.449 2.099 -0.3266 0.3666 -2.6983 + 6475TIP3 H241445 6.585 0.589 2.052 1.4052 2.3679 1.4465 + 6476TIP3 OH241446 2.342 2.260 2.200 -0.8022 -0.5253 -0.0520 + 6476TIP3 H141447 2.322 2.189 2.261 2.1387 -1.1328 0.3710 + 6476TIP3 H241448 2.431 2.285 2.222 0.4484 -0.7346 -4.0714 + 6477TIP3 OH241449 7.364 6.670 0.248 -0.2231 0.0685 -0.2525 + 6477TIP3 H141450 7.439 6.720 0.282 0.6993 -2.3454 1.5035 + 6477TIP3 H241451 7.308 6.657 0.324 -1.3306 -0.0786 -1.0770 + 6478TIP3 OH241452 7.291 6.359 8.528 0.1266 -0.2502 -0.0376 + 6478TIP3 H141453 7.385 6.375 8.529 -0.1330 1.6032 -0.8816 + 6478TIP3 H241454 7.272 6.318 8.612 1.7322 -1.0345 -0.0349 + 6479TIP3 OH241455 6.833 5.288 7.853 -0.4653 0.3696 -0.1235 + 6479TIP3 H141456 6.818 5.270 7.946 -4.0048 0.1379 -0.5921 + 6479TIP3 H241457 6.808 5.380 7.841 -1.5937 -0.0331 -1.0750 + 6480TIP3 OH241458 2.894 5.808 6.535 0.1547 0.8033 -0.2190 + 6480TIP3 H141459 2.940 5.726 6.553 0.0124 1.0370 1.3409 + 6480TIP3 H241460 2.845 5.791 6.455 -0.6682 -0.9921 0.6065 + 6481TIP3 OH241461 2.321 2.380 0.104 0.1682 -0.0160 -0.0188 + 6481TIP3 H141462 2.370 2.394 0.023 1.2754 -1.2505 0.4026 + 6481TIP3 H241463 2.289 2.467 0.128 0.7350 0.5379 -1.2082 + 6482TIP3 OH241464 5.903 4.355 8.063 -0.3197 -0.6094 0.7403 + 6482TIP3 H141465 5.813 4.374 8.036 -0.3813 -1.4834 0.2866 + 6482TIP3 H241466 5.903 4.370 8.157 0.1796 3.5946 0.2504 + 6483TIP3 OH241467 0.050 6.733 8.066 -0.0175 -0.0527 -0.0606 + 6483TIP3 H141468 0.013 6.646 8.081 0.7233 -0.2821 0.4767 + 6483TIP3 H241469 0.141 6.726 8.095 -0.8922 1.9910 3.8593 + 6484TIP3 OH241470 3.799 4.742 0.266 -0.4389 0.5562 0.5466 + 6484TIP3 H141471 3.727 4.699 0.311 -0.8310 0.9908 0.3413 + 6484TIP3 H241472 3.795 4.833 0.296 -0.5963 0.8093 -0.2243 + 6485TIP3 OH241473 1.879 3.061 8.722 0.0237 0.2324 -0.5626 + 6485TIP3 H141474 1.844 3.133 8.774 -0.5311 1.0763 -2.0520 + 6485TIP3 H241475 1.908 3.102 8.640 2.9265 -0.7051 -0.1080 + 6486TIP3 OH241476 3.237 6.082 2.473 -0.4891 -0.2186 -0.2679 + 6486TIP3 H141477 3.282 6.098 2.556 0.0700 -0.3124 -0.5423 + 6486TIP3 H241478 3.150 6.120 2.485 -0.5454 -0.5602 0.4884 + 6487TIP3 OH241479 4.534 2.235 6.768 0.3953 0.5420 0.5446 + 6487TIP3 H141480 4.612 2.185 6.743 0.4708 0.5024 0.8473 + 6487TIP3 H241481 4.565 2.326 6.775 0.4157 0.5256 0.6692 + 6488TIP3 OH241482 2.931 3.611 1.084 0.5571 0.0171 0.1972 + 6488TIP3 H141483 2.861 3.637 1.025 -0.4401 -0.6228 1.0710 + 6488TIP3 H241484 2.895 3.538 1.134 1.2217 0.8140 1.9021 + 6489TIP3 OH241485 3.913 6.306 8.125 -0.2817 -0.0250 0.4502 + 6489TIP3 H141486 3.879 6.234 8.178 0.0967 -0.4012 0.1853 + 6489TIP3 H241487 3.869 6.296 8.040 1.1949 -1.1190 -0.2346 + 6490TIP3 OH241488 1.207 7.095 0.636 0.3062 -0.4380 0.4587 + 6490TIP3 H141489 1.120 7.062 0.612 0.1586 0.4849 -0.3654 + 6490TIP3 H241490 1.268 7.033 0.597 0.0211 -0.6199 0.2976 + 6491TIP3 OH241491 3.987 2.439 0.863 0.1211 0.2204 0.0956 + 6491TIP3 H141492 3.920 2.455 0.929 0.7528 0.3020 0.7173 + 6491TIP3 H241493 4.066 2.480 0.897 -0.0540 2.2445 -1.7136 + 6492TIP3 OH241494 0.416 1.981 0.659 0.1360 0.3394 0.0867 + 6492TIP3 H141495 0.444 2.060 0.611 0.5788 -0.9864 -1.9690 + 6492TIP3 H241496 0.385 1.922 0.590 -0.7200 -1.0815 1.6466 + 6493TIP3 OH241497 0.482 2.181 9.353 -0.4065 0.0339 0.0993 + 6493TIP3 H141498 0.482 2.086 9.363 -1.7081 0.0869 0.9438 + 6493TIP3 H241499 0.469 2.195 9.259 -2.4898 -0.6790 0.2094 + 6494TIP3 OH241500 2.517 2.881 7.623 0.2210 -0.1778 -0.4791 + 6494TIP3 H141501 2.602 2.842 7.646 -0.3751 -0.3569 1.5735 + 6494TIP3 H241502 2.513 2.873 7.527 2.2035 -0.7944 -0.5614 + 6495TIP3 OH241503 3.493 0.273 1.619 0.4611 -0.1229 0.0605 + 6495TIP3 H141504 3.571 0.250 1.569 1.0473 0.1877 0.8175 + 6495TIP3 H241505 3.422 0.225 1.576 1.3926 -2.0922 0.6159 + 6496TIP3 OH241506 0.631 0.311 0.657 -0.2255 -0.5602 -0.0953 + 6496TIP3 H141507 0.629 0.299 0.752 -0.5095 -0.7135 -0.1196 + 6496TIP3 H241508 0.540 0.303 0.630 -0.1656 -0.3643 -0.3639 + 6497TIP3 OH241509 1.488 3.749 7.204 -0.4785 -0.0012 -0.6285 + 6497TIP3 H141510 1.434 3.821 7.173 -1.6978 -0.1157 1.0541 + 6497TIP3 H241511 1.425 3.684 7.237 0.6302 -1.1271 -0.6513 + 6498TIP3 OH241512 0.556 4.527 1.634 0.1726 -0.4021 -0.3148 + 6498TIP3 H141513 0.651 4.529 1.621 0.0744 -1.9396 -1.4751 + 6498TIP3 H241514 0.544 4.478 1.715 0.3633 -0.0545 -0.0723 + 6499TIP3 OH241515 3.699 5.350 7.151 0.8460 0.0597 0.4619 + 6499TIP3 H141516 3.758 5.322 7.222 -1.9960 -1.1600 2.5536 + 6499TIP3 H241517 3.677 5.269 7.106 -0.5152 0.2151 0.8232 + 6500TIP3 OH241518 2.781 0.926 7.558 0.2224 0.1076 -0.4190 + 6500TIP3 H141519 2.711 0.930 7.623 -0.7232 -0.8554 -1.3369 + 6500TIP3 H241520 2.736 0.921 7.474 1.3812 -1.0915 -1.0082 + 6501TIP3 OH241521 0.640 3.580 0.640 -0.4315 0.9226 0.4266 + 6501TIP3 H141522 0.608 3.490 0.645 3.1817 -0.5550 0.2361 + 6501TIP3 H241523 0.653 3.596 0.547 -1.3283 1.7770 0.4379 + 6502TIP3 OH241524 5.773 0.126 9.225 0.1823 -0.0318 0.1347 + 6502TIP3 H141525 5.697 0.181 9.204 -1.4516 -1.7310 1.2342 + 6502TIP3 H241526 5.815 0.170 9.299 -0.0362 0.6506 -0.1409 + 6503TIP3 OH241527 4.659 5.135 0.913 -0.0979 -0.1703 0.0145 + 6503TIP3 H141528 4.613 5.062 0.955 1.6057 -0.7933 0.8917 + 6503TIP3 H241529 4.589 5.191 0.879 -1.4746 -1.3879 0.7241 + 6504TIP3 OH241530 5.695 4.211 0.979 -0.0403 -0.1952 0.3221 + 6504TIP3 H141531 5.633 4.198 0.907 0.7761 -1.3656 -0.2043 + 6504TIP3 H241532 5.683 4.302 1.005 -0.1661 0.3342 -1.4789 + 6505TIP3 OH241533 7.382 7.355 8.425 -0.7743 0.3215 0.4023 + 6505TIP3 H141534 7.375 7.400 8.340 -0.1167 0.3782 0.3765 + 6505TIP3 H241535 7.473 7.327 8.430 -0.8080 0.3324 1.1027 + 6506TIP3 OH241536 3.530 6.500 0.581 -0.1098 -0.1596 0.0556 + 6506TIP3 H141537 3.440 6.498 0.549 -0.3561 1.9529 0.4284 + 6506TIP3 H241538 3.582 6.532 0.507 -0.0119 0.6518 0.4665 + 6507TIP3 OH241539 6.750 5.386 7.527 0.0973 0.1113 -0.2407 + 6507TIP3 H141540 6.798 5.468 7.541 0.7301 -0.1660 -0.7241 + 6507TIP3 H241541 6.760 5.369 7.433 0.8408 -1.0436 0.0248 + 6508TIP3 OH241542 1.087 3.161 9.300 0.3884 0.3627 0.0998 + 6508TIP3 H141543 1.017 3.097 9.316 0.4213 0.7910 2.2035 + 6508TIP3 H241544 1.081 3.180 9.206 -0.9735 -1.1472 -0.1619 + 6509TIP3 OH241545 2.645 6.070 0.252 0.2450 -0.6139 0.6898 + 6509TIP3 H141546 2.701 6.133 0.298 0.6064 2.5730 -3.4971 + 6509TIP3 H241547 2.557 6.092 0.281 0.6076 -0.4921 1.7540 + 6510TIP3 OH241548 0.630 5.990 9.317 -0.1344 0.1651 0.0615 + 6510TIP3 H141549 0.583 6.072 9.301 -0.1062 0.0273 -0.8253 + 6510TIP3 H241550 0.574 5.941 9.377 -1.0874 0.0584 -0.8821 + 6511TIP3 OH241551 3.086 6.522 1.264 -0.2122 0.1979 0.3584 + 6511TIP3 H141552 3.167 6.495 1.307 0.1767 -0.7826 -0.9138 + 6511TIP3 H241553 3.080 6.465 1.187 -2.6555 -0.4669 0.9572 + 6512TIP3 OH241554 0.675 2.544 3.268 -0.0932 0.6590 -0.2924 + 6512TIP3 H141555 0.705 2.631 3.293 0.5724 1.0028 -2.1253 + 6512TIP3 H241556 0.600 2.527 3.325 0.2596 2.0867 0.6392 + 6513TIP3 OH241557 2.664 5.160 7.412 0.0822 -0.1547 0.2558 + 6513TIP3 H141558 2.597 5.137 7.347 0.3478 0.8592 -0.4114 + 6513TIP3 H241559 2.655 5.094 7.481 -0.3446 -1.1414 -0.7141 + 6514TIP3 OH241560 7.376 5.661 1.280 -0.4025 0.0059 0.0714 + 6514TIP3 H141561 7.386 5.581 1.229 -0.9476 0.3827 -0.6413 + 6514TIP3 H241562 7.437 5.723 1.239 0.9301 -0.3897 1.3813 + 6515TIP3 OH241563 1.465 7.184 9.276 0.4988 0.1893 0.2757 + 6515TIP3 H141564 1.483 7.112 9.216 1.1993 0.5370 0.0467 + 6515TIP3 H241565 1.498 7.262 9.230 0.3092 0.5718 0.7728 + 6516TIP3 OH241566 6.876 6.860 0.405 0.2475 0.3491 0.0520 + 6516TIP3 H141567 6.791 6.816 0.397 0.0666 -0.2267 3.6042 + 6516TIP3 H241568 6.933 6.812 0.345 -1.2194 -1.2716 -0.1375 + 6517TIP3 OH241569 5.931 3.375 7.137 0.3574 0.1612 -0.1601 + 6517TIP3 H141570 5.939 3.400 7.045 -1.3082 0.7962 -0.1667 + 6517TIP3 H241571 5.905 3.456 7.181 1.9721 0.0773 1.0474 + 6518TIP3 OH241572 4.871 5.325 3.478 -0.1076 0.1839 0.3234 + 6518TIP3 H141573 4.935 5.378 3.431 -0.0283 0.4735 0.7479 + 6518TIP3 H241574 4.808 5.387 3.513 -1.3298 -0.2080 -1.1239 + 6519TIP3 OH241575 5.179 3.611 2.199 -0.9999 0.7091 0.1451 + 6519TIP3 H141576 5.203 3.692 2.155 -1.4383 0.4989 -0.4801 + 6519TIP3 H241577 5.237 3.544 2.161 -0.8221 0.6765 0.4685 + 6520TIP3 OH241578 0.431 2.744 8.652 -0.1026 0.6261 0.0035 + 6520TIP3 H141579 0.432 2.814 8.588 2.4675 2.5822 1.9975 + 6520TIP3 H241580 0.413 2.787 8.736 0.3979 -1.2532 1.1611 + 6521TIP3 OH241581 5.168 1.556 8.538 0.2049 0.1132 -0.1848 + 6521TIP3 H141582 5.236 1.563 8.605 0.8341 0.5299 -0.8484 + 6521TIP3 H241583 5.102 1.620 8.563 -0.0123 -0.3838 0.5357 + 6522TIP3 OH241584 7.195 3.222 0.064 -0.0368 -0.1554 -0.2230 + 6522TIP3 H141585 7.105 3.229 0.094 0.0351 -1.7197 0.4323 + 6522TIP3 H241586 7.188 3.182 -0.023 0.0542 -1.6092 0.4021 + 6523TIP3 OH241587 1.325 3.751 9.338 -0.0096 0.1667 0.1408 + 6523TIP3 H141588 1.410 3.795 9.332 -0.4336 0.9712 -0.1671 + 6523TIP3 H241589 1.300 3.737 9.247 0.0969 -0.6831 0.2371 + 6524TIP3 OH241590 5.577 4.041 2.077 0.3813 -0.6155 -0.4202 + 6524TIP3 H141591 5.494 3.997 2.091 0.0596 -0.1250 -0.7358 + 6524TIP3 H241592 5.640 3.993 2.131 -0.6960 0.9260 2.3967 + 6525TIP3 OH241593 4.419 1.041 2.288 0.0821 -0.0701 0.1623 + 6525TIP3 H141594 4.446 1.004 2.371 -2.4902 -2.8088 -0.0560 + 6525TIP3 H241595 4.338 1.089 2.308 -1.5232 -2.1779 -0.9030 + 6526TIP3 OH241596 0.913 4.967 2.947 -0.4971 -0.8479 -0.0669 + 6526TIP3 H141597 0.967 5.008 3.015 -0.5354 0.0974 -0.5908 + 6526TIP3 H241598 0.963 4.890 2.921 0.0602 -0.6025 0.2478 + 6527TIP3 OH241599 5.451 2.267 0.007 0.6191 -0.3656 -0.7630 + 6527TIP3 H141600 5.418 2.178 0.018 -1.6202 0.3847 -1.0077 + 6527TIP3 H241601 5.457 2.279 -0.088 -0.9108 0.3343 -0.7997 + 6528TIP3 OH241602 7.107 1.188 7.705 0.1172 -0.4931 -0.0443 + 6528TIP3 H141603 7.128 1.273 7.745 0.4724 -1.7423 2.6055 + 6528TIP3 H241604 7.189 1.160 7.665 0.2113 0.0571 -0.2422 + 6529TIP3 OH241605 2.721 4.154 9.967 -0.0792 0.4007 0.3191 + 6529TIP3 H141606 2.658 4.082 9.966 0.2487 -0.0970 -4.3561 + 6529TIP3 H241607 2.696 4.207 10.043 -3.3149 -2.0398 1.1673 + 6530TIP3 OH241608 4.304 4.618 7.102 -0.1018 -0.1241 0.2961 + 6530TIP3 H141609 4.250 4.564 7.044 0.2783 -1.6553 1.3186 + 6530TIP3 H241610 4.275 4.708 7.085 -1.1233 -0.6797 -1.0666 + 6531TIP3 OH241611 6.307 5.745 8.491 -0.3731 -0.2530 -0.7092 + 6531TIP3 H141612 6.383 5.691 8.470 -0.4654 -1.3119 1.4757 + 6531TIP3 H241613 6.257 5.747 8.409 1.3149 -0.6117 -1.8204 + 6532TIP3 OH241614 5.136 3.862 8.778 -0.1230 -0.1973 -0.2924 + 6532TIP3 H141615 5.168 3.814 8.701 -0.3671 0.3259 -0.7325 + 6532TIP3 H241616 5.041 3.866 8.765 -0.1013 0.4021 -0.2577 + 6533TIP3 OH241617 6.589 1.135 0.578 0.0809 0.5759 0.1302 + 6533TIP3 H141618 6.672 1.106 0.617 -0.7237 -1.2277 0.6356 + 6533TIP3 H241619 6.607 1.223 0.547 1.6469 0.9635 1.9003 + 6534TIP3 OH241620 2.089 1.659 8.295 0.2094 0.0405 0.3424 + 6534TIP3 H141621 2.051 1.737 8.336 1.6599 -0.3005 2.5357 + 6534TIP3 H241622 2.024 1.590 8.308 0.1132 0.2455 0.9712 + 6535TIP3 OH241623 0.310 4.508 8.068 -0.5841 0.3926 0.3601 + 6535TIP3 H141624 0.337 4.599 8.084 -0.7444 0.5320 -0.1295 + 6535TIP3 H241625 0.329 4.462 8.150 -1.7458 1.1543 1.0879 + 6536TIP3 OH241626 1.049 4.939 8.104 0.1343 -0.3201 0.2116 + 6536TIP3 H141627 1.125 4.963 8.051 1.3111 -0.2277 1.8671 + 6536TIP3 H241628 1.019 4.856 8.067 -0.1347 0.5393 -1.6257 + 6537TIP3 OH241629 1.600 7.459 6.786 0.5549 -0.0674 -0.5487 + 6537TIP3 H141630 1.515 7.504 6.794 1.1242 0.7950 1.3986 + 6537TIP3 H241631 1.611 7.444 6.692 -0.7022 1.8914 -1.0700 + 6538TIP3 OH241632 3.041 4.033 7.067 0.0262 0.4036 0.1334 + 6538TIP3 H141633 3.024 4.105 7.006 -0.8563 -0.8971 -1.1994 + 6538TIP3 H241634 3.110 3.982 7.025 -0.1217 -0.1418 0.5416 + 6539TIP3 OH241635 1.934 4.048 6.686 0.1913 -0.5725 0.3160 + 6539TIP3 H141636 1.858 4.000 6.719 0.6300 -1.3205 0.2571 + 6539TIP3 H241637 1.899 4.101 6.614 -0.3793 -0.4821 0.6560 + 6540TIP3 OH241638 2.613 1.862 0.218 0.2135 0.1076 -0.4424 + 6540TIP3 H141639 2.699 1.836 0.251 -0.5800 -1.6998 0.3486 + 6540TIP3 H241640 2.555 1.858 0.294 -0.7476 0.4111 -1.1326 + 6541TIP3 OH241641 3.617 1.295 8.373 -0.1851 -0.1695 -0.2768 + 6541TIP3 H141642 3.682 1.232 8.342 0.0698 0.2642 -0.6489 + 6541TIP3 H241643 3.647 1.321 8.460 1.2921 1.5358 -1.2182 + 6542TIP3 OH241644 2.282 4.802 1.989 0.6778 -0.0775 0.2216 + 6542TIP3 H141645 2.231 4.838 2.062 1.4940 0.4700 0.5411 + 6542TIP3 H241646 2.217 4.783 1.921 -0.0884 -0.5592 1.0700 + 6543TIP3 OH241647 7.288 0.956 3.314 -0.3538 0.1571 0.7726 + 6543TIP3 H141648 7.359 1.019 3.302 0.7200 -1.3432 -1.6557 + 6543TIP3 H241649 7.316 0.901 3.387 1.1115 -0.4685 -0.2026 + 6544TIP3 OH241650 0.401 4.343 0.870 0.2338 -0.3123 0.1495 + 6544TIP3 H141651 0.456 4.285 0.923 -4.4856 -2.6944 3.1621 + 6544TIP3 H241652 0.361 4.285 0.805 -0.5863 0.7723 -0.3317 + 6545TIP3 OH241653 5.821 2.070 1.503 0.7745 0.2004 -0.4144 + 6545TIP3 H141654 5.880 2.115 1.563 0.4060 0.2733 -0.1040 + 6545TIP3 H241655 5.875 2.000 1.465 0.8610 -0.2096 0.4305 + 6546TIP3 OH241656 6.703 6.644 1.325 -0.0781 -0.1456 0.3112 + 6546TIP3 H141657 6.791 6.681 1.335 -0.3441 0.0783 2.1766 + 6546TIP3 H241658 6.686 6.649 1.231 1.6545 0.3782 -0.0137 + 6547TIP3 OH241659 1.191 0.550 7.708 0.2925 0.3258 0.3245 + 6547TIP3 H141660 1.261 0.609 7.738 -0.2293 0.6131 1.0190 + 6547TIP3 H241661 1.111 0.590 7.741 -0.2212 0.0881 -0.6078 + 6548TIP3 OH241662 2.381 2.679 8.629 -0.0553 0.2736 0.8038 + 6548TIP3 H141663 2.424 2.686 8.544 -0.1242 1.7933 0.8739 + 6548TIP3 H241664 2.288 2.689 8.610 -0.1173 0.0749 0.9989 + 6549TIP3 OH241665 5.219 0.888 3.017 0.5535 -0.5400 -0.1747 + 6549TIP3 H141666 5.129 0.923 3.015 0.1452 -1.5073 0.6547 + 6549TIP3 H241667 5.218 0.816 2.954 1.3054 0.6483 -1.6251 + 6550TIP3 OH241668 6.219 3.917 7.862 -0.5036 -0.2121 0.2138 + 6550TIP3 H141669 6.265 3.943 7.942 -1.1466 -0.8562 0.8178 + 6550TIP3 H241670 6.127 3.936 7.881 -0.2966 4.4473 -2.2861 + 6551TIP3 OH241671 4.844 5.236 9.658 -0.4714 0.1685 0.0831 + 6551TIP3 H141672 4.855 5.146 9.687 -1.8365 -1.0179 -2.7057 + 6551TIP3 H241673 4.758 5.262 9.692 -0.2274 0.3021 0.6020 + 6552TIP3 OH241674 2.873 4.739 1.492 0.4612 0.3127 -0.0281 + 6552TIP3 H141675 2.963 4.716 1.516 1.3339 0.0827 -3.0901 + 6552TIP3 H241676 2.839 4.660 1.450 0.2390 1.5588 -2.3376 + 6553TIP3 OH241677 1.295 4.747 7.951 -0.0949 -0.3822 -0.3378 + 6553TIP3 H141678 1.266 4.837 7.937 1.3606 -0.0359 -1.4970 + 6553TIP3 H241679 1.297 4.708 7.864 1.4654 -0.7906 -0.1687 + 6554TIP3 OH241680 0.893 3.752 8.620 -0.2486 0.3783 0.5707 + 6554TIP3 H141681 0.944 3.672 8.611 1.8069 1.3943 2.0321 + 6554TIP3 H241682 0.869 3.776 8.531 1.0221 -0.7112 -0.1015 + 6555TIP3 OH241683 1.222 0.973 0.721 0.0931 -0.2582 0.2368 + 6555TIP3 H141684 1.184 0.893 0.758 0.2922 -0.0357 0.9430 + 6555TIP3 H241685 1.312 0.975 0.756 0.0253 0.3701 0.3874 + 6556TIP3 OH241686 2.713 1.328 8.682 -0.0910 0.3574 0.5432 + 6556TIP3 H141687 2.617 1.328 8.687 -0.1615 0.5115 -0.6356 + 6556TIP3 H241688 2.733 1.343 8.590 1.0918 1.1376 0.9037 + 6557TIP3 OH241689 4.680 6.234 0.505 1.1408 0.5130 0.1264 + 6557TIP3 H141690 4.626 6.254 0.429 -0.0992 1.9809 1.3200 + 6557TIP3 H241691 4.764 6.277 0.487 0.5863 1.5487 -0.0796 + 6558TIP3 OH241692 5.945 1.249 1.160 -0.2023 -0.6260 -1.0012 + 6558TIP3 H141693 5.999 1.191 1.215 -3.2398 -1.1245 1.8091 + 6558TIP3 H241694 5.967 1.337 1.190 -0.9598 -0.8348 0.2627 + 6559TIP3 OH241695 5.828 1.565 6.790 0.3086 0.5669 0.3181 + 6559TIP3 H141696 5.790 1.604 6.869 -2.0467 -1.2181 0.1718 + 6559TIP3 H241697 5.783 1.608 6.718 -0.4089 -0.5142 0.0950 + 6560TIP3 OH241698 2.371 1.436 9.377 -0.1380 0.3526 0.3266 + 6560TIP3 H141699 2.417 1.517 9.397 -0.6111 0.2391 1.9802 + 6560TIP3 H241700 2.441 1.375 9.351 0.2491 1.1671 -0.6446 + 6561TIP3 OH241701 5.733 3.570 0.875 -0.1113 -0.0471 0.0920 + 6561TIP3 H141702 5.724 3.538 0.964 0.3111 1.7546 0.8254 + 6561TIP3 H241703 5.657 3.626 0.861 -0.1041 -0.2005 -0.6497 + 6562TIP3 OH241704 0.032 7.366 1.558 0.3658 -0.1233 0.2028 + 6562TIP3 H141705 0.006 7.408 1.640 1.2773 1.9143 -0.4783 + 6562TIP3 H241706 -0.042 7.379 1.499 0.1538 -0.6123 0.3523 + 6563TIP3 OH241707 4.394 0.239 1.762 -1.5151 0.0410 0.3882 + 6563TIP3 H141708 4.366 0.269 1.849 1.3681 0.0709 1.4356 + 6563TIP3 H241709 4.337 0.285 1.701 -2.3048 1.6266 2.2175 + 6564TIP3 OH241710 4.134 4.533 7.715 0.5660 0.1683 0.3946 + 6564TIP3 H141711 4.155 4.621 7.745 0.2685 0.1991 0.5151 + 6564TIP3 H241712 4.203 4.512 7.652 -0.2985 1.1678 -0.9584 + 6565TIP3 OH241713 6.987 4.509 2.262 -0.2888 -0.6667 -0.0697 + 6565TIP3 H141714 6.976 4.593 2.307 0.0726 -0.4148 -0.4480 + 6565TIP3 H241715 7.072 4.476 2.293 -0.1672 -0.6226 -0.3476 + 6566TIP3 OH241716 1.819 4.053 8.563 -0.7021 -0.2531 0.2441 + 6566TIP3 H141717 1.823 4.103 8.482 -1.1260 -0.2025 0.2550 + 6566TIP3 H241718 1.887 3.985 8.553 -0.0879 0.3484 0.2548 + 6567TIP3 OH241719 6.990 3.993 0.319 -0.5421 0.1925 -0.2665 + 6567TIP3 H141720 7.042 3.918 0.347 0.1866 0.4671 -0.8122 + 6567TIP3 H241721 6.938 4.017 0.395 0.4121 0.1291 0.4236 + 6568TIP3 OH241722 0.585 1.472 7.503 0.0402 -0.1925 -0.6761 + 6568TIP3 H141723 0.610 1.383 7.480 -1.6056 -0.3233 -2.0537 + 6568TIP3 H241724 0.526 1.462 7.578 -1.1110 -0.3647 -1.5928 + 6569TIP3 OH241725 4.981 2.162 9.696 0.0821 -0.3532 0.3111 + 6569TIP3 H141726 4.964 2.237 9.753 -2.3724 0.0865 -0.8706 + 6569TIP3 H241727 4.896 2.120 9.686 1.1942 -2.7470 0.0995 + 6570TIP3 OH241728 3.202 5.990 0.441 -0.4184 0.2726 -0.7064 + 6570TIP3 H141729 3.188 6.042 0.521 0.0618 -0.2038 -0.3107 + 6570TIP3 H241730 3.233 5.905 0.473 -0.4627 -0.0015 -1.3910 + 6571TIP3 OH241731 6.341 5.692 0.823 0.2976 -0.4584 -0.0057 + 6571TIP3 H141732 6.273 5.740 0.775 0.4745 0.2671 0.4567 + 6571TIP3 H241733 6.345 5.735 0.908 1.5085 -0.3392 -0.1129 + 6572TIP3 OH241734 3.334 4.031 6.994 0.0972 0.1965 -0.0242 + 6572TIP3 H141735 3.397 3.985 6.938 0.4567 1.4986 -0.7423 + 6572TIP3 H241736 3.375 4.032 7.081 -0.2245 -1.3860 0.1766 + 6573TIP3 OH241737 6.594 5.858 9.417 -0.0151 -0.6015 0.6348 + 6573TIP3 H141738 6.654 5.784 9.413 1.6928 0.7827 -0.6351 + 6573TIP3 H241739 6.647 5.931 9.448 -1.5495 0.2355 1.4092 + 6574TIP3 OH241740 1.089 5.095 0.190 0.1509 -0.4882 -0.0281 + 6574TIP3 H141741 1.090 5.006 0.223 0.8290 -0.4483 0.0697 + 6574TIP3 H241742 1.012 5.099 0.133 1.2676 -1.7395 -1.6877 + 6575TIP3 OH241743 4.846 5.001 2.924 -0.3251 0.3583 0.9481 + 6575TIP3 H141744 4.761 5.027 2.959 -0.6539 2.0161 -0.9286 + 6575TIP3 H241745 4.909 5.056 2.969 -0.3605 -0.0045 1.4492 + 6576TIP3 OH241746 2.862 1.158 8.350 0.1769 -0.3812 -1.1241 + 6576TIP3 H141747 2.925 1.110 8.404 0.9543 1.7158 -0.0205 + 6576TIP3 H241748 2.862 1.113 8.266 1.5084 -1.7305 -0.4472 + 6577TIP3 OH241749 5.361 3.709 0.454 -0.7872 0.2227 0.1135 + 6577TIP3 H141750 5.290 3.734 0.513 -1.3837 -0.7067 -0.1946 + 6577TIP3 H241751 5.333 3.626 0.416 -0.2828 0.6504 -1.2640 + 6578TIP3 OH241752 0.446 2.326 1.397 0.2186 0.3158 -0.9342 + 6578TIP3 H141753 0.427 2.239 1.361 0.1153 0.2675 -0.7637 + 6578TIP3 H241754 0.534 2.346 1.365 0.4679 -0.0914 -0.5127 + 6579TIP3 OH241755 7.231 0.998 0.035 0.2233 -0.3642 0.1745 + 6579TIP3 H141756 7.151 1.012 0.085 -0.4204 0.3920 -1.0145 + 6579TIP3 H241757 7.300 1.040 0.087 -0.4355 0.4575 0.4153 + 6580TIP3 OH241758 1.214 1.097 2.214 -0.5549 -0.3262 0.5282 + 6580TIP3 H141759 1.150 1.031 2.241 -1.2563 0.2179 0.2049 + 6580TIP3 H241760 1.177 1.180 2.241 -1.3679 0.2784 -2.1193 + 6581TIP3 OH241761 4.941 6.337 1.652 -0.1137 -0.2747 -0.3786 + 6581TIP3 H141762 4.947 6.355 1.746 -0.4844 -1.8626 -0.0182 + 6581TIP3 H241763 4.849 6.355 1.630 -0.0014 0.2003 -0.4655 + 6582TIP3 OH241764 7.592 0.923 3.452 -0.0259 0.4991 0.4585 + 6582TIP3 H141765 7.677 0.887 3.425 0.7291 1.0136 2.0272 + 6582TIP3 H241766 7.562 0.973 3.376 1.0304 0.2292 -0.1557 + 6583TIP3 OH241767 0.430 7.196 8.643 -0.2497 -0.3138 -0.6076 + 6583TIP3 H141768 0.366 7.264 8.663 0.7513 0.9426 -1.5077 + 6583TIP3 H241769 0.513 7.229 8.676 0.0226 -1.7870 0.2750 + 6584TIP3 OH241770 4.966 4.038 9.379 0.1453 -0.0782 0.1774 + 6584TIP3 H141771 5.040 4.000 9.426 -0.0108 -1.8498 -0.8974 + 6584TIP3 H241772 4.989 4.130 9.367 1.0024 -0.0152 2.0584 + 6585TIP3 OH241773 1.597 3.015 1.003 0.4747 -0.5527 -0.4287 + 6585TIP3 H141774 1.542 2.938 0.993 1.3374 -1.4788 1.3754 + 6585TIP3 H241775 1.535 3.088 1.013 -0.3966 -1.3218 -0.0758 + 6586TIP3 OH241776 2.583 6.127 8.408 -0.5682 0.6865 -0.3218 + 6586TIP3 H141777 2.668 6.132 8.364 -1.4510 -0.1405 -2.2122 + 6586TIP3 H241778 2.600 6.162 8.496 2.2414 -1.6110 0.1874 + 6587TIP3 OH241779 0.489 3.208 2.724 -0.1774 0.2928 -0.3771 + 6587TIP3 H141780 0.425 3.185 2.792 0.8522 0.3693 0.6525 + 6587TIP3 H241781 0.520 3.123 2.691 -0.2562 0.2527 -0.3494 + 6588TIP3 OH241782 4.321 1.827 0.724 0.3313 0.2706 -0.5217 + 6588TIP3 H141783 4.268 1.907 0.729 0.6026 0.4030 0.3407 + 6588TIP3 H241784 4.268 1.761 0.768 0.9976 0.4779 0.6350 + 6589TIP3 OH241785 5.396 7.493 1.227 0.0548 -0.0481 -0.1036 + 6589TIP3 H141786 5.443 7.448 1.297 0.5654 -2.6425 -1.9491 + 6589TIP3 H241787 5.462 7.549 1.186 0.1207 0.3965 0.6066 + 6590TIP3 OH241788 4.823 6.785 9.150 -0.9678 0.4468 -0.1732 + 6590TIP3 H141789 4.787 6.697 9.135 -0.4916 0.3772 -1.0339 + 6590TIP3 H241790 4.765 6.825 9.213 -1.6752 -0.2007 -0.3970 + 6591TIP3 OH241791 1.887 0.440 0.564 -0.7341 0.2134 0.0863 + 6591TIP3 H141792 1.821 0.371 0.566 -2.5775 1.8521 -0.8337 + 6591TIP3 H241793 1.903 0.455 0.471 0.9582 -0.1176 0.2913 + 6592TIP3 OH241794 7.254 7.189 8.008 -0.1116 -0.1584 0.1424 + 6592TIP3 H141795 7.211 7.240 8.077 -0.3942 -1.3406 0.8668 + 6592TIP3 H241796 7.323 7.141 8.053 0.7079 0.2314 -0.6771 + 6593TIP3 OH241797 3.537 0.193 9.612 0.0320 0.1722 -0.5128 + 6593TIP3 H141798 3.534 0.280 9.651 2.7276 0.4145 -0.6341 + 6593TIP3 H241799 3.531 0.133 9.686 -0.5454 0.4952 -0.2992 + 6594TIP3 OH241800 6.683 6.698 8.179 0.0640 -0.4974 -0.4031 + 6594TIP3 H141801 6.768 6.681 8.138 -0.1727 -0.2212 -1.0099 + 6594TIP3 H241802 6.704 6.710 8.272 0.9794 1.6028 -0.8273 + 6595TIP3 OH241803 0.130 6.457 7.156 0.0257 -0.3764 0.1389 + 6595TIP3 H141804 0.059 6.399 7.182 -0.5846 0.7930 1.1690 + 6595TIP3 H241805 0.210 6.407 7.176 -0.4415 -0.1681 2.8425 + 6596TIP3 OH241806 1.687 5.223 0.636 -0.0084 -0.4277 -0.5248 + 6596TIP3 H141807 1.655 5.217 0.546 -1.5462 -0.3723 -0.0232 + 6596TIP3 H241808 1.748 5.296 0.636 -0.5108 0.0104 -1.3905 + 6597TIP3 OH241809 4.701 0.202 0.144 -0.5474 0.2528 -0.4478 + 6597TIP3 H141810 4.714 0.281 0.196 2.5346 -0.9135 0.7782 + 6597TIP3 H241811 4.630 0.155 0.189 -0.8611 1.2434 0.1193 + 6598TIP3 OH241812 5.957 2.047 9.489 0.3841 -0.4074 0.4295 + 6598TIP3 H141813 5.939 1.990 9.563 -1.2394 -1.0905 -0.4542 + 6598TIP3 H241814 6.039 2.014 9.452 -1.2426 -3.2255 -0.9522 + 6599TIP3 OH241815 6.827 3.023 6.428 -0.1801 0.2085 -0.0085 + 6599TIP3 H141816 6.913 3.065 6.437 -1.2598 2.1573 2.0077 + 6599TIP3 H241817 6.832 2.947 6.485 -0.1676 1.0189 1.1028 + 6600TIP3 OH241818 3.333 3.796 8.322 0.0986 -0.3259 0.7064 + 6600TIP3 H141819 3.288 3.842 8.393 -0.3312 1.2601 -0.5392 + 6600TIP3 H241820 3.293 3.709 8.321 0.6399 -0.6686 2.8493 + 6601TIP3 OH241821 5.347 0.137 0.302 -0.0893 0.5070 -0.5740 + 6601TIP3 H141822 5.401 0.188 0.242 0.1843 1.3682 0.3734 + 6601TIP3 H241823 5.384 0.154 0.389 1.1224 -2.6611 -0.3325 + 6602TIP3 OH241824 5.365 1.750 9.983 0.3707 0.0704 0.6262 + 6602TIP3 H141825 5.371 1.767 10.077 1.2246 -1.9250 0.9921 + 6602TIP3 H241826 5.427 1.679 9.967 1.5560 1.5063 -1.7938 + 6603TIP3 OH241827 3.434 5.541 7.819 -0.0582 0.2767 -0.3372 + 6603TIP3 H141828 3.407 5.567 7.731 -0.0357 -0.5335 -0.5993 + 6603TIP3 H241829 3.463 5.450 7.809 0.8430 0.4754 0.3297 + 6604TIP3 OH241830 5.177 0.148 9.702 0.1892 -0.2780 0.0553 + 6604TIP3 H141831 5.125 0.095 9.763 -0.9981 1.2289 0.4127 + 6604TIP3 H241832 5.158 0.238 9.727 2.3436 0.3388 -0.3865 + 6605TIP3 OH241833 5.682 6.896 9.404 -0.3264 0.6791 -0.1537 + 6605TIP3 H141834 5.679 6.988 9.380 0.0290 0.4924 -0.9460 + 6605TIP3 H241835 5.593 6.874 9.430 -0.7790 0.8384 -1.5318 + 6606TIP3 OH241836 0.287 4.775 2.604 0.3181 -0.7022 0.5540 + 6606TIP3 H141837 0.264 4.859 2.645 -1.4127 0.4030 -2.4266 + 6606TIP3 H241838 0.292 4.714 2.677 0.0109 1.6336 2.6729 + 6607TIP3 OH241839 0.679 7.521 8.282 -0.0494 0.0532 0.3878 + 6607TIP3 H141840 0.662 7.535 8.375 0.2669 -0.6616 0.5561 + 6607TIP3 H241841 0.715 7.433 8.277 0.3012 0.2333 -0.3674 + 6608TIP3 OH241842 7.490 7.109 1.277 0.6211 -0.1327 -0.2806 + 6608TIP3 H141843 7.567 7.148 1.318 0.9690 -0.4203 -0.6497 + 6608TIP3 H241844 7.526 7.056 1.206 -0.0156 1.1093 -1.5731 + 6609TIP3 OH241845 2.554 4.671 8.618 0.3982 0.0196 -0.0739 + 6609TIP3 H141846 2.482 4.678 8.555 0.3514 1.5646 0.1163 + 6609TIP3 H241847 2.633 4.663 8.564 0.1750 -0.9583 -0.2847 + 6610TIP3 OH241848 0.846 4.028 1.616 -0.4225 -0.8468 0.5200 + 6610TIP3 H141849 0.820 4.021 1.524 -0.7604 -1.2472 0.6394 + 6610TIP3 H241850 0.790 3.964 1.661 -0.4590 -0.4502 1.0437 + 6611TIP3 OH241851 6.850 2.579 2.608 0.0527 -0.0555 0.4272 + 6611TIP3 H141852 6.826 2.671 2.596 -0.1124 -0.1835 -0.3155 + 6611TIP3 H241853 6.875 2.572 2.700 0.2843 0.7788 0.4337 + 6612TIP3 OH241854 5.690 2.758 7.969 0.6670 -0.2234 -0.0080 + 6612TIP3 H141855 5.718 2.673 8.004 -1.1194 -0.4510 0.9884 + 6612TIP3 H241856 5.660 2.807 8.045 -0.0697 0.6089 -0.8126 + 6613TIP3 OH241857 2.992 2.023 0.133 -0.0941 -0.0944 0.3786 + 6613TIP3 H141858 2.902 2.055 0.121 -0.5999 -1.0790 1.3212 + 6613TIP3 H241859 3.006 1.964 0.060 -0.1001 0.2799 0.0697 + 6614TIP3 OH241860 1.436 3.480 9.331 0.3188 -0.0006 -0.2755 + 6614TIP3 H141861 1.393 3.547 9.279 1.3495 -0.2417 -1.4746 + 6614TIP3 H241862 1.500 3.528 9.384 -0.3671 0.1822 0.4062 + 6615TIP3 OH241863 7.170 2.230 7.273 0.8082 0.3575 -0.3527 + 6615TIP3 H141864 7.167 2.143 7.234 -1.3893 0.9730 -1.6795 + 6615TIP3 H241865 7.239 2.276 7.225 -0.3937 0.4126 -2.0940 + 6616TIP3 OH241866 4.210 1.911 9.182 0.1024 0.0372 -0.0805 + 6616TIP3 H141867 4.298 1.944 9.197 -0.1530 0.4462 0.5747 + 6616TIP3 H241868 4.189 1.938 9.092 0.6197 -0.0277 -0.2235 + 6617TIP3 OH241869 1.017 3.350 0.999 -0.0993 -0.4474 0.7185 + 6617TIP3 H141870 1.047 3.337 1.089 2.7647 0.1406 -0.0600 + 6617TIP3 H241871 1.025 3.264 0.958 1.4614 -0.1354 0.3015 + 6618TIP3 OH241872 7.549 6.075 9.082 -0.2809 0.2288 -0.0082 + 6618TIP3 H141873 7.632 6.029 9.064 -0.5591 -0.1240 -0.3938 + 6618TIP3 H241874 7.550 6.088 9.177 -0.1252 -0.4449 0.0904 + 6619TIP3 OH241875 2.908 5.154 8.872 0.0448 -0.3227 -0.0216 + 6619TIP3 H141876 2.945 5.240 8.892 0.4134 -0.4147 -0.2882 + 6619TIP3 H241877 2.926 5.101 8.950 2.6380 -1.0569 -1.0152 + 6620TIP3 OH241878 1.675 3.467 0.342 0.1900 -0.0682 0.6117 + 6620TIP3 H141879 1.580 3.473 0.351 0.0123 0.2900 -1.1371 + 6620TIP3 H241880 1.694 3.373 0.350 -0.5922 -0.4055 -1.0492 + 6621TIP3 OH241881 4.636 4.538 2.262 0.3010 0.6236 0.3413 + 6621TIP3 H141882 4.562 4.594 2.286 1.5990 1.6534 2.1277 + 6621TIP3 H241883 4.611 4.451 2.292 -1.3882 0.3092 -1.7261 + 6622TIP3 OH241884 2.793 0.886 6.931 -0.4137 -0.0624 0.5729 + 6622TIP3 H141885 2.785 0.837 6.850 -2.5503 -0.4132 0.9351 + 6622TIP3 H241886 2.807 0.820 6.998 -0.8514 0.0130 0.7467 + 6623TIP3 OH241887 6.620 6.737 9.715 -0.0450 0.5860 -0.0523 + 6623TIP3 H141888 6.649 6.691 9.794 2.2106 1.5145 -0.2466 + 6623TIP3 H241889 6.527 6.753 9.730 -0.7108 -2.8708 0.5499 + 6624TIP3 OH241890 0.777 6.657 0.108 0.3080 0.2872 0.1511 + 6624TIP3 H141891 0.736 6.704 0.035 1.1750 0.0979 -0.4841 + 6624TIP3 H241892 0.711 6.595 0.138 -0.6815 1.5653 0.6853 + 6625TIP3 OH241893 3.219 6.074 9.707 -1.0609 -0.4276 -0.2007 + 6625TIP3 H141894 3.156 6.090 9.777 -0.8805 0.8935 -0.3203 + 6625TIP3 H241895 3.173 6.099 9.627 -0.9304 -1.0067 -0.4635 + 6626TIP3 OH241896 2.890 6.827 2.484 0.6349 0.2325 -0.4122 + 6626TIP3 H141897 2.882 6.869 2.569 1.5707 -2.3928 1.0818 + 6626TIP3 H241898 2.811 6.854 2.436 -0.1913 1.3289 1.4673 + 6627TIP3 OH241899 2.859 2.956 8.682 0.4488 -0.0581 0.0218 + 6627TIP3 H141900 2.858 2.861 8.686 0.2404 -0.0161 1.8576 + 6627TIP3 H241901 2.767 2.980 8.667 0.6153 -0.1514 -1.1977 + 6628TIP3 OH241902 6.248 6.888 7.690 0.0614 -0.1642 0.0080 + 6628TIP3 H141903 6.192 6.937 7.751 -0.6443 -0.1287 -0.6621 + 6628TIP3 H241904 6.313 6.951 7.661 -0.2845 0.1235 -0.1401 + 6629TIP3 OH241905 5.075 6.983 2.186 -0.1344 0.2991 -0.1600 + 6629TIP3 H141906 5.108 6.896 2.206 0.4834 1.0412 2.4123 + 6629TIP3 H241907 4.988 6.985 2.225 -0.3586 0.7014 -0.6606 + 6630TIP3 OH241908 0.316 1.712 9.846 -0.1792 -0.1910 -0.2235 + 6630TIP3 H141909 0.280 1.767 9.776 1.0919 -0.3692 -1.0619 + 6630TIP3 H241910 0.248 1.648 9.864 -0.6892 0.1156 -1.0140 + 6631TIP3 OH241911 2.088 1.604 9.151 -0.5248 -0.1715 -0.0491 + 6631TIP3 H141912 2.098 1.508 9.150 0.1682 -0.1083 0.0254 + 6631TIP3 H241913 2.002 1.618 9.192 0.5851 -0.7158 2.7501 + 6632TIP3 OH241914 0.922 4.209 0.405 0.2506 -0.3192 0.1004 + 6632TIP3 H141915 0.990 4.174 0.347 -1.2620 -2.5825 -0.4194 + 6632TIP3 H241916 0.952 4.189 0.493 0.9578 0.0833 -0.0410 + 6633TIP3 OH241917 1.832 6.824 1.173 0.3590 0.6698 0.4159 + 6633TIP3 H141918 1.895 6.801 1.242 0.5459 1.4757 0.5263 + 6633TIP3 H241919 1.866 6.906 1.137 -0.0294 0.5297 -0.2804 + 6634TIP3 OH241920 6.057 5.549 9.680 0.1106 -0.1041 -0.1904 + 6634TIP3 H141921 6.003 5.581 9.608 0.8588 2.6516 0.3504 + 6634TIP3 H241922 5.994 5.525 9.748 -0.5074 1.3886 -0.2085 + 6635TIP3 OH241923 6.552 1.898 7.337 0.0114 0.2595 0.0140 + 6635TIP3 H141924 6.597 1.845 7.272 2.5616 -0.8274 2.4392 + 6635TIP3 H241925 6.489 1.839 7.378 -0.3196 0.4203 -0.2602 + 6636TIP3 OH241926 2.454 7.577 0.225 0.7664 0.0476 -0.4357 + 6636TIP3 H141927 2.472 7.534 0.142 -1.0494 0.6077 -1.1721 + 6636TIP3 H241928 2.386 7.524 0.266 -1.6983 2.1858 -1.4755 + 6637TIP3 OH241929 5.660 3.264 8.339 -0.2360 -0.0701 -0.9541 + 6637TIP3 H141930 5.589 3.274 8.277 -0.4680 0.7733 -0.5657 + 6637TIP3 H241931 5.623 3.210 8.410 -1.1366 1.9309 0.1802 + 6638TIP3 OH241932 5.349 0.716 2.656 0.5116 0.0688 0.3454 + 6638TIP3 H141933 5.284 0.693 2.723 -1.1554 0.0383 -1.2124 + 6638TIP3 H241934 5.320 0.669 2.578 0.8504 2.2066 -1.1338 + 6639TIP3 OH241935 4.501 6.498 2.270 0.0995 -0.2209 0.9072 + 6639TIP3 H141936 4.536 6.553 2.340 0.3511 0.9390 -0.1037 + 6639TIP3 H241937 4.441 6.438 2.315 0.0501 0.6727 2.0879 + 6640TIP3 OH241938 3.443 0.629 0.244 0.7430 0.1392 0.1048 + 6640TIP3 H141939 3.443 0.695 0.174 3.7403 -0.6116 -0.7327 + 6640TIP3 H241940 3.431 0.680 0.324 0.7136 1.4489 -0.6933 + 6641TIP3 OH241941 7.118 6.975 9.583 0.2416 0.1937 0.0004 + 6641TIP3 H141942 7.146 6.976 9.491 -1.4433 -0.2785 -0.5397 + 6641TIP3 H241943 7.102 7.067 9.603 -1.9046 0.1012 -1.0229 + 6642TIP3 OH241944 6.816 7.465 2.633 0.0276 0.3592 -0.1435 + 6642TIP3 H141945 6.807 7.446 2.726 0.3977 -0.1877 -0.2145 + 6642TIP3 H241946 6.847 7.556 2.630 -0.9761 0.7388 0.2254 + 6643TIP3 OH241947 1.097 5.489 2.563 0.0263 0.4676 -0.3739 + 6643TIP3 H141948 1.142 5.431 2.624 0.2194 -1.2966 -2.1050 + 6643TIP3 H241949 1.006 5.459 2.564 -0.5272 2.0725 0.8751 + 6644TIP3 OH241950 2.455 2.807 0.160 -0.0557 0.2913 0.0761 + 6644TIP3 H141951 2.495 2.806 0.247 1.3411 2.6517 -0.4914 + 6644TIP3 H241952 2.374 2.756 0.171 0.8342 -0.7394 2.3571 + 6645TIP3 OH241953 3.444 6.896 2.278 0.1669 -0.9918 0.4335 + 6645TIP3 H141954 3.421 6.988 2.270 1.2448 -0.6268 1.3285 + 6645TIP3 H241955 3.486 6.888 2.363 1.9615 -1.8958 -0.4690 + 6646TIP3 OH241956 5.654 7.358 1.824 -0.0785 -0.3010 -0.3703 + 6646TIP3 H141957 5.697 7.403 1.752 -1.1115 -0.9808 -1.4553 + 6646TIP3 H241958 5.717 7.361 1.896 0.4974 1.4428 -0.9023 + 6647TIP3 OH241959 0.506 4.933 8.732 0.2266 0.1530 -0.3686 + 6647TIP3 H141960 0.595 4.899 8.720 0.3684 0.6365 -0.6856 + 6647TIP3 H241961 0.477 4.896 8.816 0.9447 0.4757 0.0231 + 6648TIP3 OH241962 1.032 2.955 0.136 0.3132 -0.2113 -0.1728 + 6648TIP3 H141963 1.014 2.879 0.191 0.8771 1.3553 2.3514 + 6648TIP3 H241964 1.127 2.956 0.127 0.6646 1.8092 2.5163 + 6649TIP3 OH241965 4.765 7.409 2.357 0.1313 0.2823 -0.3550 + 6649TIP3 H141966 4.703 7.337 2.356 1.2921 -0.7708 -0.0202 + 6649TIP3 H241967 4.770 7.435 2.449 -1.3416 1.7931 -0.6508 + 6650TIP3 OH241968 5.677 2.577 6.660 -0.5199 -0.2113 0.2369 + 6650TIP3 H141969 5.670 2.499 6.715 -3.1119 0.2014 0.6404 + 6650TIP3 H241970 5.663 2.650 6.721 0.3607 0.4983 -0.3871 + 6651TIP3 OH241971 5.657 6.773 2.914 -0.3409 -0.2008 -0.2136 + 6651TIP3 H141972 5.666 6.689 2.868 1.8016 0.1487 -0.5452 + 6651TIP3 H241973 5.569 6.770 2.952 -0.2320 -2.7264 0.0403 + 6652TIP3 OH241974 2.243 4.935 7.142 -0.3867 0.1966 -0.0610 + 6652TIP3 H141975 2.193 4.854 7.138 -0.1310 0.0924 -2.2432 + 6652TIP3 H241976 2.238 4.962 7.234 0.2760 -2.7353 0.9389 + 6653TIP3 OH241977 6.956 4.753 2.406 0.9772 0.5876 0.1811 + 6653TIP3 H141978 6.999 4.774 2.488 2.1196 -0.7417 -0.0426 + 6653TIP3 H241979 6.862 4.757 2.426 1.2410 -0.0812 1.6614 + 6654TIP3 OH241980 1.961 3.353 1.664 0.6977 0.0386 -0.3227 + 6654TIP3 H141981 1.889 3.362 1.602 -0.3900 -2.1107 0.5053 + 6654TIP3 H241982 2.005 3.272 1.638 0.7536 -0.4328 1.1276 + 6655TIP3 OH241983 2.283 6.782 9.717 0.6963 -0.0795 0.7294 + 6655TIP3 H141984 2.187 6.793 9.718 0.5910 1.2418 -3.7011 + 6655TIP3 H241985 2.317 6.865 9.750 0.2489 0.3227 0.2010 + 6656TIP3 OH241986 2.333 4.602 8.818 -0.5333 0.3106 0.3772 + 6656TIP3 H141987 2.316 4.686 8.862 0.8120 0.2884 1.0009 + 6656TIP3 H241988 2.357 4.627 8.729 -0.8864 0.5413 0.3459 + 6657TIP3 OH241989 6.498 2.261 2.843 -0.3531 0.8036 0.7601 + 6657TIP3 H141990 6.579 2.301 2.876 -0.0200 -0.1483 1.1431 + 6657TIP3 H241991 6.435 2.333 2.842 0.9078 1.9899 -1.1388 + 6658TIP3 OH241992 1.071 2.162 1.246 -0.0355 0.2842 -0.0073 + 6658TIP3 H141993 1.018 2.085 1.267 -1.0825 0.9139 -0.2376 + 6658TIP3 H241994 1.116 2.139 1.165 -0.2163 -0.1445 0.0106 + 6659TIP3 OH241995 5.574 6.313 7.601 -0.1685 0.1246 -0.3183 + 6659TIP3 H141996 5.515 6.309 7.526 -1.7792 0.4181 0.8757 + 6659TIP3 H241997 5.516 6.325 7.676 1.4938 1.7518 0.7833 + 6660TIP3 OH241998 5.071 4.017 8.079 0.3407 -0.2424 -0.2775 + 6660TIP3 H141999 5.128 3.982 8.148 0.3524 1.4525 0.6352 + 6660TIP3 H242000 5.061 4.109 8.101 -1.5770 -0.1603 -1.2470 + 6661TIP3 OH242001 3.597 6.110 8.916 0.0322 -0.6491 -0.4507 + 6661TIP3 H142002 3.591 6.076 8.827 2.1158 -0.2764 -0.7998 + 6661TIP3 H242003 3.671 6.063 8.954 -0.2341 -0.1273 0.7637 + 6662TIP3 OH242004 1.079 0.740 0.833 -0.4218 0.1477 -0.6807 + 6662TIP3 H142005 1.015 0.687 0.881 -1.0917 1.1852 -0.3943 + 6662TIP3 H242006 1.146 0.678 0.806 -0.1964 -0.5490 1.3133 + 6663TIP3 OH242007 0.791 6.909 9.615 -0.6188 0.0170 0.3641 + 6663TIP3 H142008 0.738 6.866 9.683 0.2634 2.0432 2.4955 + 6663TIP3 H242009 0.730 6.968 9.570 -0.2936 2.9072 3.2998 + 6664TIP3 OH242010 3.366 1.989 7.366 0.1366 -0.5020 0.0657 + 6664TIP3 H142011 3.333 1.977 7.277 -1.5530 -0.1957 0.6048 + 6664TIP3 H242012 3.300 2.044 7.409 1.2223 -0.1352 1.3351 + 6665TIP3 OH242013 4.230 3.043 0.326 0.1556 0.4615 0.0990 + 6665TIP3 H142014 4.135 3.045 0.311 0.1654 -0.5664 -0.1447 + 6665TIP3 H242015 4.258 2.958 0.293 1.0523 0.4518 0.8479 + 6666TIP3 OH242016 3.364 3.067 7.185 0.6158 -0.3007 0.5374 + 6666TIP3 H142017 3.435 3.122 7.217 0.6644 -0.0610 0.0358 + 6666TIP3 H242018 3.336 3.109 7.103 -0.7147 0.1405 1.1819 + 6667TIP3 OH242019 5.405 4.969 6.567 0.6082 -1.1916 0.0937 + 6667TIP3 H142020 5.361 4.890 6.597 1.4377 -1.1535 1.4647 + 6667TIP3 H242021 5.337 5.037 6.572 0.6966 -1.1821 1.9598 + 6668TIP3 OH242022 4.970 2.606 1.848 -0.5320 0.2399 0.3251 + 6668TIP3 H142023 4.983 2.607 1.753 -0.8551 0.2378 0.2792 + 6668TIP3 H242024 4.878 2.629 1.859 -0.2127 1.3798 0.6875 + 6669TIP3 OH242025 5.664 1.786 0.110 -0.0118 0.0288 -0.3227 + 6669TIP3 H142026 5.645 1.704 0.064 -0.5699 -1.3470 2.1261 + 6669TIP3 H242027 5.663 1.761 0.203 0.9524 2.6115 0.4635 + 6670TIP3 OH242028 4.179 2.904 3.265 0.2873 0.0479 0.4289 + 6670TIP3 H142029 4.231 2.823 3.259 -0.5171 -0.4098 -0.5284 + 6670TIP3 H242030 4.219 2.951 3.338 1.3037 -0.8297 0.4799 + 6671TIP3 OH242031 2.042 0.947 8.176 0.2168 0.1464 0.0597 + 6671TIP3 H142032 2.005 0.975 8.093 0.2061 -0.0148 0.0104 + 6671TIP3 H242033 2.050 0.852 8.169 -0.3903 0.0598 0.4903 + 6672TIP3 OH242034 3.943 5.549 1.689 -0.1258 -0.3406 0.6058 + 6672TIP3 H142035 3.921 5.480 1.625 -1.0432 1.8890 -1.6864 + 6672TIP3 H242036 4.037 5.539 1.704 -0.1512 -1.7974 -0.0237 + 6673TIP3 OH242037 4.529 6.704 0.965 0.4562 0.2182 -0.3775 + 6673TIP3 H142038 4.528 6.624 1.018 -0.8131 -0.3487 -1.1994 + 6673TIP3 H242039 4.492 6.771 1.023 1.2626 0.1548 0.2232 + 6674TIP3 OH242040 0.522 3.886 6.911 0.3802 0.3589 -0.3826 + 6674TIP3 H142041 0.535 3.917 6.822 -1.0753 -0.5362 -0.9562 + 6674TIP3 H242042 0.580 3.939 6.965 1.4399 0.7773 -1.8850 + 6675TIP3 OH242043 7.355 2.041 8.147 -0.5418 -0.0408 0.2059 + 6675TIP3 H142044 7.353 2.122 8.096 -1.2528 -1.1752 -1.6914 + 6675TIP3 H242045 7.447 2.013 8.143 -0.2034 0.8648 1.2512 + 6676TIP3 OH242046 0.479 3.348 0.115 -0.3370 0.2144 -0.5136 + 6676TIP3 H142047 0.559 3.303 0.088 0.8676 1.4087 0.9352 + 6676TIP3 H242048 0.450 3.393 0.036 -0.6365 -1.6572 -1.5429 + 6677TIP3 OH242049 6.626 3.578 2.085 -0.3557 0.4739 0.4850 + 6677TIP3 H142050 6.596 3.611 2.170 1.2633 2.2526 0.4340 + 6677TIP3 H242051 6.649 3.656 2.035 0.0433 -0.6045 -1.0956 + 6678TIP3 OH242052 7.048 5.609 7.781 0.1202 -0.4562 0.2409 + 6678TIP3 H142053 7.078 5.684 7.730 1.0402 0.1074 1.5316 + 6678TIP3 H242054 7.056 5.534 7.721 0.3177 0.2970 -0.6977 + 6679TIP3 OH242055 2.727 6.220 8.629 -0.3984 0.2891 -0.3610 + 6679TIP3 H142056 2.664 6.201 8.699 -0.3492 0.8129 -0.1753 + 6679TIP3 H242057 2.809 6.181 8.659 -0.8016 -1.0579 -0.9378 + 6680TIP3 OH242058 4.858 5.240 8.950 0.1890 -0.1171 0.1127 + 6680TIP3 H142059 4.836 5.190 8.872 1.6148 -0.4370 -0.1205 + 6680TIP3 H242060 4.921 5.184 8.997 1.6638 1.3222 -0.0392 + 6681TIP3 OH242061 6.796 5.440 0.414 -0.3947 0.0179 0.3777 + 6681TIP3 H142062 6.837 5.369 0.365 -0.2707 -0.0976 0.6476 + 6681TIP3 H242063 6.734 5.479 0.353 -0.7056 -0.5328 0.3304 + 6682TIP3 OH242064 1.160 5.377 9.547 -0.4392 1.1754 -0.0092 + 6682TIP3 H142065 1.195 5.319 9.480 0.4885 0.7789 0.7911 + 6682TIP3 H242066 1.148 5.321 9.623 -0.6850 1.7823 0.4041 + 6683TIP3 OH242067 0.779 4.550 8.704 -0.1394 0.3636 0.0142 + 6683TIP3 H142068 0.751 4.515 8.619 0.3080 1.5089 -0.6261 + 6683TIP3 H242069 0.713 4.518 8.765 -0.2300 -0.8500 -0.6851 + 6684TIP3 OH242070 4.875 4.086 0.925 -0.0629 -0.1624 0.0446 + 6684TIP3 H142071 4.847 4.101 1.016 -0.3280 -0.8608 0.0791 + 6684TIP3 H242072 4.969 4.070 0.932 -0.0349 0.0405 0.1637 + 6685TIP3 OH242073 5.445 3.077 9.530 0.1772 0.7971 0.0128 + 6685TIP3 H142074 5.399 2.994 9.519 0.7665 0.4754 -0.0452 + 6685TIP3 H242075 5.493 3.067 9.612 -0.5042 1.4450 0.5102 + 6686TIP3 OH242076 6.676 0.371 1.807 0.1083 -0.0351 -0.3593 + 6686TIP3 H142077 6.614 0.382 1.879 -0.2276 -0.3007 -0.6026 + 6686TIP3 H242078 6.649 0.436 1.742 -0.1882 -0.4379 -0.6459 + 6687TIP3 OH242079 3.718 0.247 1.465 -0.2741 -0.0061 1.1866 + 6687TIP3 H142080 3.738 0.252 1.372 -1.0250 -0.7373 0.9683 + 6687TIP3 H242081 3.790 0.196 1.502 0.3441 0.8124 1.1170 + 6688TIP3 OH242082 4.568 0.022 8.609 -0.1449 -0.5349 0.1064 + 6688TIP3 H142083 4.501 0.058 8.551 1.6336 -0.4605 -2.0346 + 6688TIP3 H242084 4.583 -0.067 8.577 0.7464 -0.5663 0.5646 + 6689TIP3 OH242085 6.349 6.933 0.265 -0.2435 0.1094 -0.0135 + 6689TIP3 H142086 6.407 6.860 0.246 -0.1345 0.3006 -0.4328 + 6689TIP3 H242087 6.332 6.973 0.179 -0.3811 0.5125 0.1996 + 6690TIP3 OH242088 0.876 2.972 0.812 0.4641 0.7728 0.4261 + 6690TIP3 H142089 0.910 3.032 0.878 -0.2881 0.0151 1.5526 + 6690TIP3 H242090 0.831 2.904 0.862 -0.1023 0.1397 -0.8716 + 6691TIP3 OH242091 4.303 0.460 7.739 0.3687 0.2248 0.0480 + 6691TIP3 H142092 4.263 0.378 7.712 -0.9118 0.9482 -0.3455 + 6691TIP3 H242093 4.291 0.519 7.665 1.2548 0.7790 0.3236 + 6692TIP3 OH242094 3.418 1.972 2.391 -0.5405 -0.1416 0.3535 + 6692TIP3 H142095 3.341 2.027 2.409 -0.7078 0.1761 -1.2081 + 6692TIP3 H242096 3.439 1.990 2.300 1.8634 0.3490 0.9393 + 6693TIP3 OH242097 0.531 5.113 8.190 0.2344 -0.0629 -0.1994 + 6693TIP3 H142098 0.608 5.065 8.158 0.1118 -0.3351 -0.0907 + 6693TIP3 H242099 0.473 5.118 8.114 0.4374 0.2989 -0.3294 + 6694TIP3 OH242100 1.192 6.815 2.440 0.6064 -0.5869 -0.0554 + 6694TIP3 H142101 1.194 6.727 2.478 -1.9637 -0.8015 -0.2577 + 6694TIP3 H242102 1.130 6.864 2.494 0.9548 0.7121 -0.7761 + 6695TIP3 OH242103 3.727 3.650 9.407 0.4810 0.2665 0.4404 + 6695TIP3 H142104 3.763 3.701 9.334 -0.6327 -0.5487 -0.7170 + 6695TIP3 H242105 3.667 3.710 9.450 0.6956 0.5680 0.3285 + 6696TIP3 OH242106 7.510 5.388 2.231 0.2876 0.0120 0.1747 + 6696TIP3 H142107 7.538 5.359 2.317 -0.0074 0.6934 0.5069 + 6696TIP3 H242108 7.591 5.406 2.183 0.5872 -3.0103 -0.6759 + 6697TIP3 OH242109 7.503 0.310 7.064 0.2721 -0.0044 0.0507 + 6697TIP3 H142110 7.531 0.401 7.073 0.3556 -0.1687 1.8104 + 6697TIP3 H242111 7.472 0.303 6.973 1.0978 1.5233 -0.3838 + 6698TIP3 OH242112 0.672 5.080 1.377 -0.3465 0.3017 0.5698 + 6698TIP3 H142113 0.681 5.125 1.461 1.0032 -0.4298 0.8417 + 6698TIP3 H242114 0.693 4.988 1.397 -3.7638 -0.7060 0.2008 + 6699TIP3 OH242115 3.141 4.137 1.893 0.3603 0.3527 -0.2725 + 6699TIP3 H142116 3.131 4.228 1.865 0.6999 0.1238 -1.1594 + 6699TIP3 H242117 3.052 4.101 1.889 0.2178 0.6542 0.1278 + 6700TIP3 OH242118 5.603 7.073 3.089 -0.3114 -0.5463 0.3166 + 6700TIP3 H142119 5.521 7.024 3.095 -1.2205 1.0625 2.3906 + 6700TIP3 H242120 5.650 7.052 3.170 0.9952 -0.8393 -0.4903 + 6701TIP3 OH242121 6.290 0.581 8.449 0.0619 0.2756 -0.1307 + 6701TIP3 H142122 6.203 0.559 8.416 -0.0202 -0.4775 0.5683 + 6701TIP3 H242123 6.350 0.546 8.382 -0.1334 -0.3962 0.0381 + 6702TIP3 OH242124 3.315 1.637 7.773 0.0923 0.1240 0.0232 + 6702TIP3 H142125 3.322 1.542 7.768 0.1179 0.1524 -0.5947 + 6702TIP3 H242126 3.374 1.669 7.705 0.7736 0.6135 0.8291 + 6703TIP3 OH242127 3.643 6.854 9.464 0.3518 -0.2423 -0.1419 + 6703TIP3 H142128 3.705 6.800 9.514 1.3191 0.3912 -0.6172 + 6703TIP3 H242129 3.679 6.943 9.471 -0.7780 0.2146 -0.0358 + 6704TIP3 OH242130 1.876 1.499 8.325 -0.0130 0.0825 -0.5367 + 6704TIP3 H142131 1.907 1.412 8.298 -0.0327 0.4234 -1.7184 + 6704TIP3 H242132 1.794 1.510 8.277 -1.2608 -0.1975 1.4129 + 6705TIP3 OH242133 7.325 4.152 0.256 0.1534 0.3986 -0.1378 + 6705TIP3 H142134 7.338 4.162 0.162 1.2976 0.8341 0.0502 + 6705TIP3 H242135 7.271 4.073 0.265 1.9223 -0.9971 -1.0659 + 6706TIP3 OH242136 7.489 0.229 0.894 0.1464 -1.0536 -0.3187 + 6706TIP3 H142137 7.568 0.219 0.841 0.2505 -0.0104 -0.3828 + 6706TIP3 H242138 7.423 0.263 0.833 0.7676 1.9568 0.5308 + 6707TIP3 OH242139 4.839 2.031 1.686 0.0874 0.3663 -0.2054 + 6707TIP3 H142140 4.784 2.084 1.744 0.8242 0.8183 0.0924 + 6707TIP3 H242141 4.806 1.941 1.698 -0.7151 0.6476 -0.1918 + 6708TIP3 OH242142 4.014 0.156 0.827 -0.2657 0.9271 0.1462 + 6708TIP3 H142143 3.933 0.116 0.859 0.2578 -0.9526 -0.7446 + 6708TIP3 H242144 4.080 0.133 0.892 0.4517 -1.4830 -1.3230 + 6709TIP3 OH242145 2.893 3.132 0.247 0.2289 0.8359 -0.5584 + 6709TIP3 H142146 2.847 3.214 0.269 -0.1263 -0.0221 2.3711 + 6709TIP3 H242147 2.961 3.125 0.315 1.6438 -0.2937 -2.0251 + 6710TIP3 OH242148 3.924 1.395 6.917 -0.2129 -0.2455 0.5924 + 6710TIP3 H142149 3.998 1.419 6.862 -0.9551 -0.4913 -0.5589 + 6710TIP3 H242150 3.952 1.315 6.961 1.5681 1.5838 3.0480 + 6711TIP3 OH242151 2.832 5.392 7.257 0.4103 -0.0656 -0.1939 + 6711TIP3 H142152 2.847 5.486 7.259 0.2484 -0.0157 -0.9002 + 6711TIP3 H242153 2.762 5.380 7.193 0.6545 -0.6899 -0.3555 + 6712TIP3 OH242154 3.973 4.903 8.895 0.3935 -0.1145 -0.7048 + 6712TIP3 H142155 3.922 4.859 8.827 1.6147 -0.0872 -1.6845 + 6712TIP3 H242156 3.980 4.994 8.864 -1.9452 0.8422 1.1992 + 6713TIP3 OH242157 2.397 4.464 0.114 0.4489 0.7280 0.1031 + 6713TIP3 H142158 2.454 4.468 0.037 -0.3119 0.2253 -0.5096 + 6713TIP3 H242159 2.336 4.392 0.095 1.0488 -0.2606 1.7444 + 6714TIP3 OH242160 3.491 6.421 8.415 0.2481 0.0221 0.1509 + 6714TIP3 H142161 3.430 6.465 8.357 0.7101 0.4794 0.0014 + 6714TIP3 H242162 3.536 6.358 8.359 -0.3349 -0.5781 0.3416 + 6715TIP3 OH242163 6.160 0.052 8.879 -0.2239 0.2240 0.7462 + 6715TIP3 H142164 6.111 0.134 8.882 -0.8074 -0.1263 0.8513 + 6715TIP3 H242165 6.195 0.047 8.790 -0.3162 0.5059 0.6962 + 6716TIP3 OH242166 5.851 7.193 9.775 0.1118 0.5051 -0.1414 + 6716TIP3 H142167 5.937 7.203 9.814 0.7099 0.7037 -1.4695 + 6716TIP3 H242168 5.864 7.210 9.681 -1.4549 1.0334 -0.2969 + 6717TIP3 OH242169 0.808 5.208 6.938 -0.4281 -0.1630 -0.9704 + 6717TIP3 H142170 0.834 5.234 7.026 0.0787 2.7309 -1.8542 + 6717TIP3 H242171 0.742 5.141 6.951 -2.9581 2.5474 1.8044 + 6718TIP3 OH242172 4.875 6.165 9.922 0.2748 -0.4473 0.0537 + 6718TIP3 H142173 4.798 6.148 9.976 -0.8017 0.7958 -1.0322 + 6718TIP3 H242174 4.949 6.143 9.979 -0.7088 2.6736 2.8534 + 6719TIP3 OH242175 0.092 6.932 7.851 -0.1237 0.3108 -0.2130 + 6719TIP3 H142176 0.114 6.897 7.937 -1.3476 2.3786 1.0372 + 6719TIP3 H242177 0.006 6.896 7.831 -0.5192 1.0125 0.1737 + 6720TIP3 OH242178 2.543 5.951 2.423 0.1384 -0.0589 -0.2271 + 6720TIP3 H142179 2.509 5.861 2.424 -2.5592 0.8693 -0.1634 + 6720TIP3 H242180 2.476 6.002 2.469 2.1232 1.8511 0.7278 + 6721TIP3 OH242181 1.588 6.783 1.306 -0.5215 1.0219 0.0980 + 6721TIP3 H142182 1.570 6.691 1.287 -1.3368 1.0580 0.6442 + 6721TIP3 H242183 1.682 6.793 1.290 -0.4729 0.1569 -0.2040 + 6722TIP3 OH242184 4.002 3.417 9.121 -0.1198 0.4693 0.4913 + 6722TIP3 H142185 4.021 3.336 9.074 0.2389 1.5283 -1.2964 + 6722TIP3 H242186 3.932 3.394 9.182 -0.8230 -0.9381 -0.7770 + 6723TIP3 OH242187 5.965 5.131 9.678 0.3794 0.2527 0.6216 + 6723TIP3 H142188 5.941 5.126 9.770 2.9869 2.4133 1.5432 + 6723TIP3 H242189 5.912 5.203 9.643 0.6566 0.5962 0.9037 + 6724TIP3 OH242190 0.662 2.016 8.504 0.1163 0.1948 -0.6306 + 6724TIP3 H142191 0.573 1.984 8.523 0.0456 0.4182 -0.5858 + 6724TIP3 H242192 0.673 2.091 8.561 0.6366 -0.3119 -0.0472 + 6725TIP3 OH242193 5.429 5.794 8.275 -0.3242 -0.4978 -0.1386 + 6725TIP3 H142194 5.383 5.809 8.193 -0.8915 -3.0051 -0.3722 + 6725TIP3 H242195 5.400 5.707 8.303 1.6234 -0.6915 1.5166 + 6726TIP3 OH242196 3.581 0.958 9.046 -0.0963 0.4793 0.2050 + 6726TIP3 H142197 3.544 0.871 9.059 1.4759 -0.2616 -0.0750 + 6726TIP3 H242198 3.587 0.968 8.951 0.0688 0.7443 0.2428 + 6727TIP3 OH242199 4.915 3.104 0.744 -0.4212 -0.1071 0.0856 + 6727TIP3 H142200 4.819 3.104 0.749 -0.4518 -0.0602 -0.4686 + 6727TIP3 H242201 4.939 3.011 0.749 -0.6213 -0.3043 -1.8902 + 6728TIP3 OH242202 5.577 1.794 7.639 0.4835 0.1328 0.3280 + 6728TIP3 H142203 5.672 1.781 7.634 0.5454 0.8767 -1.0201 + 6728TIP3 H242204 5.541 1.705 7.636 1.1291 -0.1391 0.3720 + 6729TIP3 OH242205 7.100 2.774 6.680 -0.5087 -0.3087 -1.0350 + 6729TIP3 H142206 7.076 2.681 6.686 0.7485 -0.5847 1.4249 + 6729TIP3 H242207 7.189 2.777 6.717 -0.2112 1.7865 -1.8137 + 6730TIP3 OH242208 4.677 1.600 0.097 0.4225 0.1887 -0.1353 + 6730TIP3 H142209 4.666 1.566 0.185 -0.9064 -1.8518 -1.0134 + 6730TIP3 H242210 4.631 1.684 0.098 0.8535 0.4303 1.2130 + 6731TIP3 OH242211 7.412 6.562 9.823 -0.5267 0.2728 0.3114 + 6731TIP3 H142212 7.322 6.535 9.803 -0.1363 -1.9838 1.3102 + 6731TIP3 H242213 7.438 6.508 9.897 2.2383 -0.4224 -1.0172 + 6732TIP3 OH242214 0.148 1.079 9.874 0.2078 0.1850 -0.2418 + 6732TIP3 H142215 0.202 1.046 9.946 0.5061 1.0825 -0.0443 + 6732TIP3 H242216 0.194 1.157 9.842 -0.5587 0.5105 -0.5876 + 6733TIP3 OH242217 3.698 2.512 7.390 0.4585 0.3606 0.0056 + 6733TIP3 H142218 3.747 2.445 7.341 -0.3238 -0.7827 0.7342 + 6733TIP3 H242219 3.606 2.496 7.366 0.2420 0.9954 0.4090 + 6734TIP3 OH242220 2.718 0.379 0.141 -0.1203 -0.0120 -0.4519 + 6734TIP3 H142221 2.809 0.355 0.125 0.6776 2.0242 0.6540 + 6734TIP3 H242222 2.716 0.474 0.129 -2.2278 -0.0719 -0.9353 + 6735TIP3 OH242223 5.278 3.985 8.281 -0.5530 -0.0053 -0.1672 + 6735TIP3 H142224 5.311 3.929 8.351 -3.7937 0.3837 1.8884 + 6735TIP3 H242225 5.305 4.073 8.307 0.3228 -0.0769 -0.7773 + 6736TIP3 OH242226 3.758 4.774 9.791 0.2759 0.1687 0.5775 + 6736TIP3 H142227 3.738 4.841 9.856 0.2154 0.9386 -0.2144 + 6736TIP3 H242228 3.798 4.703 9.841 1.5318 1.3244 1.2871 + 6737TIP3 OH242229 5.097 6.148 2.528 0.1464 0.1506 -0.7642 + 6737TIP3 H142230 5.177 6.178 2.571 0.7343 -0.9991 -1.0177 + 6737TIP3 H242231 5.090 6.055 2.551 -2.1955 0.6647 0.8872 + 6738TIP3 OH242232 4.216 1.864 2.529 0.1218 -0.6745 -0.6375 + 6738TIP3 H142233 4.202 1.769 2.529 0.9091 -0.8132 0.1830 + 6738TIP3 H242234 4.162 1.896 2.600 0.5267 -0.6340 -0.3420 + 6739TIP3 OH242235 7.449 1.688 7.165 -0.1016 0.1951 -0.1830 + 6739TIP3 H142236 7.492 1.651 7.088 1.3123 0.0794 0.6310 + 6739TIP3 H242237 7.415 1.772 7.135 -1.1505 -0.6221 -1.3909 + 6740TIP3 OH242238 5.614 0.678 7.290 0.5885 0.1564 -0.2708 + 6740TIP3 H142239 5.542 0.671 7.228 0.7402 -0.4476 -0.3855 + 6740TIP3 H242240 5.692 0.684 7.234 0.6889 0.0580 -0.1392 + 6741TIP3 OH242241 4.048 0.290 9.522 0.5608 -0.0902 0.0839 + 6741TIP3 H142242 4.098 0.302 9.442 1.4000 -1.4655 0.3699 + 6741TIP3 H242243 3.983 0.224 9.500 -0.2539 0.6813 0.1102 + 6742TIP3 OH242244 6.425 5.158 8.480 0.2309 -0.2962 0.4645 + 6742TIP3 H142245 6.369 5.091 8.520 2.2532 -1.4250 1.5705 + 6742TIP3 H242246 6.427 5.229 8.545 -0.6776 0.1833 -0.0190 + 6743TIP3 OH242247 5.328 0.424 2.234 -0.8259 -0.8407 -0.1637 + 6743TIP3 H142248 5.338 0.374 2.153 2.1613 0.6014 -0.8477 + 6743TIP3 H242249 5.360 0.366 2.303 2.6944 -0.0859 -0.9616 + 6744TIP3 OH242250 1.119 6.970 3.173 0.0235 0.0203 0.0157 + 6744TIP3 H142251 1.049 7.023 3.136 -0.5394 -0.4663 0.3706 + 6744TIP3 H242252 1.095 6.958 3.265 0.1399 -0.8477 -0.0570 + 6745TIP3 OH242253 4.204 1.205 8.921 0.2865 -0.1851 0.5531 + 6745TIP3 H142254 4.239 1.252 8.845 -0.5711 0.9385 0.8268 + 6745TIP3 H242255 4.282 1.179 8.971 0.8186 2.7650 1.4685 + 6746TIP3 OH242256 3.773 0.345 7.698 0.2211 0.0202 -0.2928 + 6746TIP3 H142257 3.681 0.350 7.674 0.2521 0.5519 -0.2961 + 6746TIP3 H242258 3.817 0.311 7.620 0.2807 1.4543 -0.9008 + 6747TIP3 OH242259 6.605 2.781 2.796 0.1727 -0.5180 0.3363 + 6747TIP3 H142260 6.676 2.845 2.797 0.9520 -1.3475 0.1541 + 6747TIP3 H242261 6.643 2.703 2.839 -0.2351 -1.3746 -0.8175 + 6748TIP3 OH242262 1.711 3.188 9.150 -1.2011 0.1864 -0.0340 + 6748TIP3 H142263 1.632 3.236 9.126 -1.9565 -0.8061 0.3775 + 6748TIP3 H242264 1.693 3.097 9.125 -1.4302 -0.6301 2.7366 + 6749TIP3 OH242265 6.123 3.663 7.779 -0.2633 -0.3675 -0.1622 + 6749TIP3 H142266 6.043 3.636 7.736 -1.6312 1.1216 1.2915 + 6749TIP3 H242267 6.121 3.759 7.777 1.2122 -0.2940 0.3685 + 6750TIP3 OH242268 1.397 1.430 8.507 -0.3816 -0.4377 0.8676 + 6750TIP3 H142269 1.429 1.404 8.421 -1.3485 -0.1412 0.3961 + 6750TIP3 H242270 1.469 1.479 8.545 0.1085 -0.6798 0.2709 + 6751TIP3 OH242271 5.098 4.606 8.516 0.2666 -0.3019 -0.0532 + 6751TIP3 H142272 5.051 4.633 8.437 -0.8341 0.8919 0.9544 + 6751TIP3 H242273 5.188 4.634 8.501 -0.3534 1.9306 -0.0555 + 6752TIP3 OH242274 1.213 4.500 1.443 0.5568 -0.1085 -0.0771 + 6752TIP3 H142275 1.135 4.535 1.487 -0.4618 1.9729 -3.1609 + 6752TIP3 H242276 1.205 4.405 1.450 -0.8250 0.0989 1.9227 + 6753TIP3 OH242277 3.110 5.687 7.382 -0.0128 -0.4811 0.0548 + 6753TIP3 H142278 3.135 5.777 7.366 0.0725 -0.5778 -0.3569 + 6753TIP3 H242279 3.105 5.647 7.295 1.2933 -1.2268 0.2920 + 6754TIP3 OH242280 4.815 2.182 7.108 -0.1126 -0.0809 -0.4574 + 6754TIP3 H142281 4.780 2.270 7.123 -1.3710 -0.5600 -0.4803 + 6754TIP3 H242282 4.800 2.166 7.014 -0.2103 -0.4550 -0.3798 + 6755TIP3 OH242283 3.741 4.720 9.534 0.4957 0.8523 0.1177 + 6755TIP3 H142284 3.739 4.752 9.624 0.0298 0.0011 0.4248 + 6755TIP3 H242285 3.711 4.629 9.540 -0.7393 1.1462 -1.0473 + 6756TIP3 OH242286 1.889 2.120 1.173 -1.2391 -0.0879 0.0422 + 6756TIP3 H142287 1.818 2.070 1.131 0.2638 -1.4724 -0.9554 + 6756TIP3 H242288 1.872 2.109 1.267 -1.9321 -1.0244 -0.1688 + 6757TIP3 OH242289 0.399 4.686 0.246 0.4986 0.1287 0.1546 + 6757TIP3 H142290 0.426 4.602 0.208 -0.2753 0.2322 -0.6484 + 6757TIP3 H242291 0.402 4.671 0.341 0.1517 -0.8778 0.0179 + 6758TIP3 OH242292 1.859 4.294 8.751 -0.1732 0.5440 0.2036 + 6758TIP3 H142293 1.952 4.278 8.735 -0.5744 -0.8089 -0.9490 + 6758TIP3 H242294 1.814 4.225 8.702 -1.8105 1.5557 0.2242 + 6759TIP3 OH242295 7.202 2.494 9.590 -0.0819 -0.0875 -0.1998 + 6759TIP3 H142296 7.239 2.419 9.543 -0.3802 0.0218 -0.6058 + 6759TIP3 H242297 7.151 2.455 9.661 0.6688 -0.2462 0.2708 + 6760TIP3 OH242298 7.148 6.283 7.336 -0.3258 -0.4014 0.2138 + 6760TIP3 H142299 7.227 6.334 7.319 1.2418 -2.1173 1.8514 + 6760TIP3 H242300 7.109 6.270 7.249 0.4508 1.5733 -0.4848 + 6761TIP3 OH242301 6.382 4.639 0.895 -0.9910 -0.3481 -0.1260 + 6761TIP3 H142302 6.448 4.698 0.860 -3.8262 2.0630 -1.8542 + 6761TIP3 H242303 6.365 4.577 0.824 -0.0338 -1.5582 0.6539 + 6762TIP3 OH242304 3.901 7.439 2.659 -0.1174 -0.1624 -0.2453 + 6762TIP3 H142305 3.807 7.421 2.654 0.1013 -1.2340 -0.9456 + 6762TIP3 H242306 3.936 7.401 2.579 1.1392 -1.2613 0.7871 + 6763TIP3 OH242307 4.604 5.146 8.592 0.6455 0.2786 0.0369 + 6763TIP3 H142308 4.570 5.229 8.626 -0.4786 0.8216 -2.2287 + 6763TIP3 H242309 4.527 5.090 8.583 1.0168 -0.1289 -0.7581 + 6764TIP3 OH242310 5.691 7.027 0.122 -0.0892 0.1715 -0.3604 + 6764TIP3 H142311 5.769 6.984 0.156 0.6165 0.3349 -1.7233 + 6764TIP3 H242312 5.633 7.034 0.198 1.0598 -0.2874 0.5940 + 6765TIP3 OH242313 6.577 2.023 6.374 -1.0957 -0.1615 0.4198 + 6765TIP3 H142314 6.535 1.937 6.368 -0.3981 -0.4929 0.0925 + 6765TIP3 H242315 6.541 2.072 6.300 -0.4642 -0.6489 -0.2212 + 6766TIP3 OH242316 1.751 7.521 8.621 -0.0429 0.1914 -0.0854 + 6766TIP3 H142317 1.720 7.492 8.707 1.6750 0.3895 0.6481 + 6766TIP3 H242318 1.811 7.452 8.593 -1.9308 -0.7704 -2.0104 + 6767TIP3 OH242319 6.154 2.660 0.435 -0.4482 0.2505 0.1930 + 6767TIP3 H142320 6.163 2.575 0.393 1.5374 -0.3568 1.6847 + 6767TIP3 H242321 6.231 2.667 0.491 -0.5865 3.0198 0.1611 + 6768TIP3 OH242322 3.261 0.196 8.232 -0.3825 -0.5456 0.0981 + 6768TIP3 H142323 3.354 0.184 8.212 0.1767 2.8196 0.1245 + 6768TIP3 H242324 3.217 0.122 8.189 1.9732 -0.3202 -3.0070 + 6769TIP3 OH242325 6.815 2.222 2.796 -0.4567 -0.0216 -0.2173 + 6769TIP3 H142326 6.814 2.230 2.891 -0.0875 0.3846 -0.2422 + 6769TIP3 H242327 6.906 2.199 2.775 -0.3698 0.5800 -0.5185 + 6770TIP3 OH242328 3.876 0.932 9.147 -0.0199 1.0753 0.1380 + 6770TIP3 H142329 3.932 1.008 9.158 -0.8405 2.0847 -2.0351 + 6770TIP3 H242330 3.795 0.967 9.108 -0.7470 -0.7769 -0.1268 + 6771TIP3 OH242331 2.882 7.230 9.442 0.2219 0.0911 0.0411 + 6771TIP3 H142332 2.790 7.204 9.453 0.4695 -0.7796 0.1009 + 6771TIP3 H242333 2.883 7.282 9.362 -0.5552 1.2758 0.7766 + 6772TIP3 OH242334 5.470 6.258 1.614 0.5223 0.4504 0.3565 + 6772TIP3 H142335 5.377 6.276 1.627 0.4176 0.1245 0.0755 + 6772TIP3 H242336 5.494 6.203 1.688 0.2089 -0.4306 -0.1857 + 6773TIP3 OH242337 4.324 2.464 8.771 -0.3226 -0.0716 -0.4347 + 6773TIP3 H142338 4.243 2.462 8.821 -0.5110 2.2684 -0.5414 + 6773TIP3 H242339 4.367 2.546 8.796 2.4491 -1.5808 0.2291 + 6774TIP3 OH242340 2.777 0.869 1.376 0.4743 0.1508 0.0859 + 6774TIP3 H142341 2.707 0.827 1.426 0.0390 1.7239 0.8620 + 6774TIP3 H242342 2.855 0.859 1.431 1.4917 -3.4528 -1.6819 + 6775TIP3 OH242343 5.754 1.819 9.029 0.3797 0.0394 0.0166 + 6775TIP3 H142344 5.746 1.908 8.996 -0.5497 -0.4442 -1.1250 + 6775TIP3 H242345 5.832 1.820 9.084 -0.1747 1.7964 0.8435 + 6776TIP3 OH242346 7.414 0.826 2.128 -0.3261 0.1688 -0.5007 + 6776TIP3 H142347 7.379 0.739 2.108 -0.1708 -0.0639 0.2269 + 6776TIP3 H242348 7.390 0.841 2.219 0.0711 0.6821 -0.4787 + 6777TIP3 OH242349 2.786 1.110 7.053 0.1033 0.1194 0.3129 + 6777TIP3 H142350 2.764 1.023 7.021 1.2881 -0.4876 1.1202 + 6777TIP3 H242351 2.739 1.119 7.136 0.8983 -0.2111 0.8050 + 6778TIP3 OH242352 1.835 1.033 1.362 0.3301 0.5853 -0.2095 + 6778TIP3 H142353 1.751 1.008 1.323 0.8439 -0.2073 -0.8470 + 6778TIP3 H242354 1.821 1.026 1.456 -1.0463 2.8778 -0.1800 + 6779TIP3 OH242355 4.340 5.929 8.774 0.2454 -0.2159 -0.2206 + 6779TIP3 H142356 4.320 5.918 8.681 0.4900 -0.1693 -0.2769 + 6779TIP3 H242357 4.409 5.865 8.791 -0.2353 -0.6663 0.0710 + 6780TIP3 OH242358 3.148 5.805 2.157 -0.0813 0.1301 0.0093 + 6780TIP3 H142359 3.144 5.749 2.080 1.6407 -0.6572 0.4208 + 6780TIP3 H242360 3.187 5.887 2.126 0.4041 -0.1047 -0.0070 + 6781TIP3 OH242361 5.492 4.765 8.792 0.0656 -0.8130 0.5129 + 6781TIP3 H142362 5.400 4.738 8.786 -0.0525 -0.0539 -2.5486 + 6781TIP3 H242363 5.542 4.687 8.770 0.1432 -0.9429 1.1216 + 6782TIP3 OH242364 0.930 2.065 8.698 -0.2246 -0.1776 -0.0560 + 6782TIP3 H142365 0.998 2.056 8.764 0.2589 1.0286 -0.3675 + 6782TIP3 H242366 0.917 1.976 8.665 -0.6849 -0.8612 1.8347 + 6783TIP3 OH242367 4.680 3.496 8.752 0.1579 0.4758 0.0298 + 6783TIP3 H142368 4.597 3.540 8.768 0.0127 0.0783 0.3862 + 6783TIP3 H242369 4.703 3.520 8.662 -0.3735 0.5303 -0.0943 + 6784TIP3 OH242370 1.914 7.500 9.191 0.1910 -0.0011 -0.0394 + 6784TIP3 H142371 1.945 7.487 9.101 1.8912 0.0204 0.5042 + 6784TIP3 H242372 1.916 7.595 9.203 -1.4387 0.1128 -0.4089 + 6785TIP3 OH242373 0.186 6.558 1.961 0.3600 0.2564 -0.5987 + 6785TIP3 H142374 0.271 6.532 1.925 -0.4333 -0.6368 -1.8931 + 6785TIP3 H242375 0.207 6.593 2.048 1.8358 -1.9671 0.0280 + 6786TIP3 OH242376 0.232 0.123 8.032 -0.3629 -0.0969 -0.0427 + 6786TIP3 H142377 0.259 0.189 7.968 2.0607 -2.8734 -2.1628 + 6786TIP3 H242378 0.259 0.040 7.993 -3.0796 -2.3960 2.5332 + 6787TIP3 OH242379 0.306 2.882 1.044 -0.0149 0.3607 0.3655 + 6787TIP3 H142380 0.396 2.857 1.065 0.5675 1.0597 -1.1820 + 6787TIP3 H242381 0.254 2.845 1.116 1.5002 0.0223 1.3405 + 6788TIP3 OH242382 5.892 4.548 9.629 0.1876 0.7682 0.0591 + 6788TIP3 H142383 5.952 4.617 9.660 1.2463 -0.4561 0.8259 + 6788TIP3 H242384 5.820 4.549 9.692 1.4468 -0.4968 1.5746 + 6789TIP3 OH242385 0.325 2.051 2.888 0.0410 0.2762 0.3300 + 6789TIP3 H142386 0.327 1.961 2.920 -0.4443 0.1654 0.0698 + 6789TIP3 H242387 0.232 2.069 2.874 0.2118 0.3945 -0.7867 + 6790TIP3 OH242388 2.408 2.516 8.112 -0.1725 -0.6207 -0.2270 + 6790TIP3 H142389 2.339 2.575 8.081 -0.3789 -0.1623 1.0360 + 6790TIP3 H242390 2.380 2.491 8.200 0.4416 -1.7880 -0.3518 + 6791TIP3 OH242391 5.934 2.397 9.796 -0.0802 0.0794 -0.5222 + 6791TIP3 H142392 5.925 2.462 9.865 2.7863 1.2183 -1.0743 + 6791TIP3 H242393 5.851 2.400 9.748 -1.7332 -0.0093 2.1552 + 6792TIP3 OH242394 1.823 2.775 7.326 -0.3569 0.1832 0.4473 + 6792TIP3 H142395 1.862 2.766 7.413 1.0854 -0.2325 -0.2106 + 6792TIP3 H242396 1.880 2.722 7.269 -0.7486 1.1707 -0.8980 + 6793TIP3 OH242397 6.667 0.165 7.513 0.1120 0.1899 0.6271 + 6793TIP3 H142398 6.653 0.260 7.516 1.8267 0.4507 1.8082 + 6793TIP3 H242399 6.675 0.145 7.419 -0.7540 1.1136 0.3411 + 6794TIP3 OH242400 1.400 7.064 8.959 0.2075 0.7668 -0.2131 + 6794TIP3 H142401 1.353 7.133 9.004 -2.1858 -0.2703 -0.9471 + 6794TIP3 H242402 1.381 7.078 8.866 0.9275 0.0103 -0.4925 + 6795TIP3 OH242403 3.212 7.049 1.316 0.1033 -0.1367 -0.4208 + 6795TIP3 H142404 3.229 6.959 1.344 0.5325 -0.1658 -0.7492 + 6795TIP3 H242405 3.156 7.040 1.238 -0.1138 -0.1069 -0.2676 + 6796TIP3 OH242406 5.283 4.596 9.989 0.0852 0.3039 -0.5209 + 6796TIP3 H142407 5.239 4.513 10.005 1.9517 -0.7775 -0.7116 + 6796TIP3 H242408 5.302 4.596 9.895 0.7529 0.5881 -0.3981 + 6797TIP3 OH242409 0.169 4.910 7.294 0.0117 -0.3271 -0.1311 + 6797TIP3 H142410 0.231 4.982 7.309 -2.7267 2.1842 -0.0395 + 6797TIP3 H242411 0.133 4.892 7.381 1.5680 -2.8273 0.0812 + 6798TIP3 OH242412 3.107 1.728 2.636 0.4996 -0.3078 -0.8821 + 6798TIP3 H142413 3.128 1.637 2.658 -0.5702 -0.4236 -0.2892 + 6798TIP3 H242414 3.176 1.779 2.679 -0.7682 -0.6199 1.7368 + 6799TIP3 OH242415 4.035 5.013 0.551 0.1104 -0.2881 -0.0840 + 6799TIP3 H142416 4.100 5.070 0.593 -0.5805 0.9298 -0.6335 + 6799TIP3 H242417 4.081 4.930 0.541 2.2819 1.0100 -2.1140 + 6800TIP3 OH242418 3.182 7.013 2.562 0.3048 0.0655 -0.5316 + 6800TIP3 H142419 3.154 6.969 2.642 -0.1983 -0.7858 -1.1640 + 6800TIP3 H242420 3.103 7.021 2.510 0.5774 0.8676 -0.8323 + 6801TIP3 OH242421 5.081 3.489 9.687 -0.4713 -0.4235 -0.0706 + 6801TIP3 H142422 5.052 3.444 9.608 -0.3202 0.6741 -0.7717 + 6801TIP3 H242423 5.175 3.472 9.692 0.1555 1.9800 -1.8666 + 6802TIP3 OH242424 6.262 2.946 9.153 0.4216 -0.0555 -0.4034 + 6802TIP3 H142425 6.232 2.971 9.241 -0.2707 -1.0127 -0.3417 + 6802TIP3 H242426 6.338 3.001 9.137 -0.2273 1.0818 0.2509 + 6803TIP3 OH242427 7.081 6.878 7.860 0.5000 0.4171 -0.1462 + 6803TIP3 H142428 7.172 6.852 7.873 0.2330 -1.3164 -1.3134 + 6803TIP3 H242429 7.055 6.834 7.779 -0.5212 3.2470 -1.4843 + 6804TIP3 OH242430 3.380 6.710 9.490 -0.0035 0.4315 -0.1953 + 6804TIP3 H142431 3.471 6.738 9.498 -0.0084 0.0637 1.3016 + 6804TIP3 H242432 3.329 6.780 9.530 -0.2616 -0.1046 0.4205 + 6805TIP3 OH242433 3.657 6.074 1.868 -0.3782 -0.3180 0.2319 + 6805TIP3 H142434 3.562 6.075 1.854 -0.1279 -0.6370 -1.7271 + 6805TIP3 H242435 3.689 6.002 1.814 0.9975 -0.1660 0.7941 + 6806TIP3 OH242436 0.647 6.769 9.812 0.5339 -0.6483 0.5224 + 6806TIP3 H142437 0.592 6.840 9.844 1.4143 -0.5512 1.9181 + 6806TIP3 H242438 0.587 6.696 9.799 -0.0760 -0.2541 1.0420 + 6807TIP3 OH242439 4.573 1.166 7.659 -0.0063 -0.3912 0.0836 + 6807TIP3 H142440 4.591 1.150 7.566 -2.5257 -0.1114 -0.5284 + 6807TIP3 H242441 4.493 1.218 7.659 0.1991 0.0166 2.4295 + 6808TIP3 OH242442 5.968 4.741 2.877 0.2930 -0.0612 -0.8958 + 6808TIP3 H142443 5.927 4.681 2.815 0.0587 -0.4096 -0.4140 + 6808TIP3 H242444 5.982 4.687 2.955 -0.7811 0.7456 -0.1224 + 6809TIP3 OH242445 1.217 5.784 7.774 -0.7085 0.3470 -0.1804 + 6809TIP3 H142446 1.285 5.731 7.815 -0.1580 0.4805 -0.9209 + 6809TIP3 H242447 1.198 5.740 7.692 -0.4829 1.1034 -0.6508 + 6810TIP3 OH242448 2.045 3.880 7.031 0.5354 -0.6950 0.1707 + 6810TIP3 H142449 2.011 3.936 7.100 2.2604 -1.4382 1.7019 + 6810TIP3 H242450 2.038 3.791 7.066 -2.5572 -1.6493 -2.3714 + 6811TIP3 OH242451 7.509 1.475 6.677 0.0669 -0.8095 -0.1121 + 6811TIP3 H142452 7.508 1.503 6.585 2.2151 1.8454 0.5215 + 6811TIP3 H242453 7.601 1.463 6.697 -0.0352 1.6385 2.3987 + 6812TIP3 OH242454 0.367 1.644 8.575 0.4877 0.1415 0.1789 + 6812TIP3 H142455 0.281 1.637 8.616 0.7788 -0.0979 0.7641 + 6812TIP3 H242456 0.350 1.640 8.481 -0.3562 2.1926 0.1806 + 6813TIP3 OH242457 1.613 1.114 0.235 0.3192 0.1689 -0.0140 + 6813TIP3 H142458 1.640 1.023 0.223 1.4660 0.4367 0.4369 + 6813TIP3 H242459 1.541 1.126 0.173 0.9984 -0.6780 -0.9863 + 6814TIP3 OH242460 2.904 5.953 7.060 -0.4650 0.5516 0.0054 + 6814TIP3 H142461 2.813 5.949 7.090 -0.8031 -1.2771 -1.1564 + 6814TIP3 H242462 2.930 6.043 7.078 -2.7308 1.3348 -0.2359 + 6815TIP3 OH242463 2.358 5.811 7.760 -0.6522 -0.1672 0.3122 + 6815TIP3 H142464 2.269 5.780 7.742 -0.7338 -0.2969 0.9383 + 6815TIP3 H242465 2.379 5.777 7.847 -0.3903 0.7370 0.6166 + 6816TIP3 OH242466 2.691 6.362 9.586 0.4904 -0.8090 -1.2844 + 6816TIP3 H142467 2.690 6.326 9.675 0.1294 0.5309 -0.7227 + 6816TIP3 H242468 2.648 6.295 9.532 -2.3862 -0.2587 0.1329 + 6817TIP3 OH242469 1.565 1.952 0.502 -0.1261 -0.0729 -0.0448 + 6817TIP3 H142470 1.482 1.990 0.533 1.3357 2.1793 1.3703 + 6817TIP3 H242471 1.540 1.899 0.426 -3.3024 -2.2054 2.2225 + 6818TIP3 OH242472 1.193 6.753 1.572 -0.2329 0.9411 -0.0119 + 6818TIP3 H142473 1.160 6.665 1.591 -0.3489 0.9638 -0.1036 + 6818TIP3 H242474 1.120 6.811 1.594 -0.5041 0.9405 -0.8620 + 6819TIP3 OH242475 4.480 3.689 0.544 0.6121 0.1892 0.2773 + 6819TIP3 H142476 4.461 3.722 0.457 -0.4048 0.6022 0.6504 + 6819TIP3 H242477 4.447 3.599 0.543 1.6659 -0.2109 -0.1259 + 6820TIP3 OH242478 1.270 4.641 7.034 -0.0597 0.0422 -0.1810 + 6820TIP3 H142479 1.212 4.566 7.024 0.3200 -0.2499 -0.2050 + 6820TIP3 H242480 1.319 4.645 6.952 -1.5034 1.5472 -1.0328 + 6821TIP3 OH242481 5.670 4.440 0.363 0.0013 0.0634 0.0915 + 6821TIP3 H142482 5.740 4.395 0.315 1.0591 -0.2492 1.8359 + 6821TIP3 H242483 5.591 4.422 0.311 1.4425 2.5030 -3.3551 + 6822TIP3 OH242484 5.604 6.705 8.612 0.3171 0.6330 -0.2071 + 6822TIP3 H142485 5.622 6.794 8.581 2.8147 0.6088 0.9278 + 6822TIP3 H242486 5.656 6.649 8.555 -0.8996 -0.1026 -0.6314 + 6823TIP3 OH242487 3.951 1.138 7.024 -0.0747 -0.1242 0.2219 + 6823TIP3 H142488 4.026 1.110 7.076 0.8653 2.3925 0.3179 + 6823TIP3 H242489 3.893 1.061 7.023 0.9475 -1.0512 2.9673 + 6824TIP3 OH242490 6.524 3.391 1.365 -0.5845 0.9264 -0.1578 + 6824TIP3 H142491 6.608 3.422 1.398 -1.4413 1.8167 1.2650 + 6824TIP3 H242492 6.517 3.301 1.398 0.0820 0.6089 -0.8445 + 6825TIP3 OH242493 1.768 1.604 7.197 0.4254 -0.4605 0.5325 + 6825TIP3 H142494 1.729 1.672 7.252 0.0637 0.7358 -1.1526 + 6825TIP3 H242495 1.859 1.630 7.188 0.2448 -0.0916 -0.2610 + 6826TIP3 OH242496 5.878 0.816 3.051 -0.0248 -0.2680 0.0809 + 6826TIP3 H142497 5.940 0.838 3.120 -0.2059 0.1293 0.1227 + 6826TIP3 H242498 5.796 0.858 3.078 -0.2264 -0.5114 -0.1357 + 6827TIP3 OH242499 4.961 1.303 2.134 0.1639 -0.2376 0.1295 + 6827TIP3 H142500 4.877 1.259 2.148 -0.1247 -0.2803 -1.5373 + 6827TIP3 H242501 5.008 1.292 2.217 -0.8158 -1.6336 0.5353 + 6828TIP3 OH242502 3.714 0.569 2.522 0.4967 0.6455 0.1338 + 6828TIP3 H142503 3.622 0.558 2.549 0.3480 1.9815 0.2588 + 6828TIP3 H242504 3.709 0.619 2.441 1.1257 0.9259 0.2659 + 6829TIP3 OH242505 3.344 6.519 2.804 -0.3357 0.1388 -0.2360 + 6829TIP3 H142506 3.378 6.473 2.881 -1.3077 -0.0598 0.0918 + 6829TIP3 H242507 3.287 6.455 2.760 -1.1559 0.7829 -0.1502 + 6830TIP3 OH242508 4.811 7.557 0.100 0.1830 0.3857 -0.4349 + 6830TIP3 H142509 4.762 7.639 0.104 0.6941 0.7908 -1.8326 + 6830TIP3 H242510 4.847 7.546 0.187 -1.0561 0.9107 0.1724 + 6831TIP3 OH242511 6.973 1.555 6.937 0.2656 0.3853 0.3583 + 6831TIP3 H142512 6.991 1.640 6.977 0.2643 -0.0191 1.2180 + 6831TIP3 H242513 6.937 1.501 7.007 -0.0213 -0.2423 -0.2504 + 6832TIP3 OH242514 3.214 5.090 7.534 0.1107 0.3725 0.4219 + 6832TIP3 H142515 3.221 5.183 7.553 0.0846 0.4890 -0.1225 + 6832TIP3 H242516 3.172 5.086 7.448 2.2279 -0.0681 -0.6704 + 6833TIP3 OH242517 6.352 3.887 7.256 -0.2093 -0.9006 -0.1459 + 6833TIP3 H142518 6.419 3.835 7.300 1.8161 2.5586 1.2849 + 6833TIP3 H242519 6.269 3.852 7.287 1.0916 -1.8498 2.4889 + 6834TIP3 OH242520 1.315 1.885 8.096 -0.7343 0.2338 0.5661 + 6834TIP3 H142521 1.224 1.861 8.079 0.0327 -1.4078 -1.7115 + 6834TIP3 H242522 1.340 1.832 8.172 -1.0247 -1.1412 -0.2623 + 6835TIP3 OH242523 2.940 2.876 2.169 -0.5324 0.0309 0.2403 + 6835TIP3 H142524 3.029 2.908 2.183 0.1791 -1.9014 0.4947 + 6835TIP3 H242525 2.937 2.854 2.076 -0.4623 -0.6456 0.3913 + 6836TIP3 OH242526 7.451 0.281 7.664 0.4854 -0.0982 -0.4748 + 6836TIP3 H142527 7.480 0.371 7.654 -0.3697 0.3811 1.0077 + 6836TIP3 H242528 7.494 0.233 7.593 2.0768 1.2067 -0.4383 + 6837TIP3 OH242529 7.203 5.926 0.429 -0.4888 0.3200 -0.2875 + 6837TIP3 H142530 7.253 5.998 0.468 -0.9689 0.5085 -0.0092 + 6837TIP3 H242531 7.234 5.848 0.474 -0.1161 0.3818 -0.4396 + 6838TIP3 OH242532 5.277 2.276 6.950 -0.3279 -0.4845 -0.3311 + 6838TIP3 H142533 5.323 2.254 7.031 2.0114 -2.2405 -1.9581 + 6838TIP3 H242534 5.269 2.371 6.951 1.3956 -0.3010 1.1105 + 6839TIP3 OH242535 5.795 5.296 1.918 -0.9653 -0.7833 0.1920 + 6839TIP3 H142536 5.881 5.334 1.902 -1.4151 -0.3341 -1.3835 + 6839TIP3 H242537 5.812 5.217 1.969 0.2148 0.1937 1.3815 + 6840TIP3 OH242538 6.693 1.014 6.939 0.2152 0.2445 -0.8421 + 6840TIP3 H142539 6.605 0.976 6.938 -0.1174 0.9849 -2.1435 + 6840TIP3 H242540 6.739 0.970 6.868 0.6470 0.4291 -0.6808 + 6841TIP3 OH242541 6.164 2.322 0.474 0.7314 0.3750 0.5135 + 6841TIP3 H142542 6.097 2.276 0.525 -1.4296 2.4947 -0.2103 + 6841TIP3 H242543 6.220 2.363 0.539 0.2460 0.0156 1.1707 + 6842TIP3 OH242544 3.493 5.763 0.757 0.0447 0.1508 0.3458 + 6842TIP3 H142545 3.540 5.685 0.786 0.3361 0.0031 -0.5007 + 6842TIP3 H242546 3.562 5.827 0.740 -0.2447 1.0037 2.1346 + 6843TIP3 OH242547 6.388 5.510 8.413 -0.1231 0.2146 -0.5818 + 6843TIP3 H142548 6.360 5.479 8.500 0.3544 -3.0822 -1.4734 + 6843TIP3 H242549 6.307 5.528 8.367 -0.3851 2.2925 0.5550 + 6844TIP3 OH242550 5.807 3.730 0.237 -0.5964 -0.0482 -0.7904 + 6844TIP3 H142551 5.834 3.718 0.328 0.9676 -0.6325 -1.3127 + 6844TIP3 H242552 5.829 3.821 0.218 1.4758 -0.6259 -1.3318 + 6845TIP3 OH242553 4.745 4.299 8.461 0.2789 -0.0220 0.3734 + 6845TIP3 H142554 4.781 4.347 8.387 -0.4812 0.3740 0.2478 + 6845TIP3 H242555 4.673 4.248 8.423 -0.1406 0.2164 0.8497 + 6846TIP3 OH242556 3.138 0.921 2.067 -0.0606 0.1493 0.0571 + 6846TIP3 H142557 3.233 0.916 2.078 0.0007 0.7613 -0.1383 + 6846TIP3 H242558 3.118 1.015 2.072 -0.9897 -0.1039 2.7799 + 6847TIP3 OH242559 1.123 0.952 0.004 0.0736 0.8485 -0.2249 + 6847TIP3 H142560 1.118 0.996 0.090 -0.9017 0.7598 -0.2307 + 6847TIP3 H242561 1.190 0.884 0.016 -1.7538 -0.8078 1.2420 + 6848TIP3 OH242562 5.620 6.597 0.924 -0.1586 0.1160 0.1258 + 6848TIP3 H142563 5.585 6.563 1.007 -0.2097 -0.4307 -0.1176 + 6848TIP3 H242564 5.712 6.617 0.943 -0.3778 0.7742 0.5377 + 6849TIP3 OH242565 6.785 5.508 2.695 0.3606 0.5637 -0.1554 + 6849TIP3 H142566 6.823 5.434 2.648 -0.6303 0.0627 -0.1739 + 6849TIP3 H242567 6.695 5.482 2.715 0.6530 0.8617 1.7980 + 6850TIP3 OH242568 3.473 2.029 8.411 -0.3599 0.5000 0.4824 + 6850TIP3 H142569 3.515 1.969 8.350 1.2745 -0.2989 2.2999 + 6850TIP3 H242570 3.500 2.116 8.382 2.2502 0.0381 1.3042 + 6851TIP3 OH242571 3.828 7.403 9.330 -0.3778 0.2959 -0.1479 + 6851TIP3 H142572 3.913 7.439 9.355 -0.8595 0.7795 0.8887 + 6851TIP3 H242573 3.833 7.391 9.235 1.3717 -1.1542 0.0931 + 6852TIP3 OH242574 3.128 0.528 1.576 0.6548 0.1960 0.1732 + 6852TIP3 H142575 3.223 0.540 1.581 0.6386 0.8659 -0.8241 + 6852TIP3 H242576 3.103 0.501 1.664 1.8353 -0.4856 0.3285 + 6853TIP3 OH242577 3.093 0.586 9.099 0.1230 -0.1016 -0.2783 + 6853TIP3 H142578 3.038 0.578 9.020 -2.7562 1.2440 1.4192 + 6853TIP3 H242579 3.109 0.495 9.126 -0.9226 -0.5493 -1.0943 + 6854TIP3 OH242580 5.168 3.943 2.921 -0.3295 0.3704 0.0350 + 6854TIP3 H142581 5.073 3.942 2.908 -0.3675 -0.7392 0.3175 + 6854TIP3 H242582 5.181 3.907 3.008 0.3261 1.1723 0.2824 + 6855TIP3 OH242583 7.429 5.009 7.187 -0.3163 -0.7284 0.7714 + 6855TIP3 H142584 7.512 5.051 7.211 -1.0868 -0.6057 3.6114 + 6855TIP3 H242585 7.424 4.931 7.243 -1.8356 -1.0780 0.2037 + 6856TIP3 OH242586 1.080 3.172 0.331 -0.3202 0.4357 0.0518 + 6856TIP3 H142587 1.006 3.118 0.304 -0.3388 0.0713 0.7888 + 6856TIP3 H242588 1.109 3.133 0.414 1.5810 -0.3137 -0.8978 + 6857TIP3 OH242589 1.330 2.013 9.164 -0.0744 -0.1270 0.1514 + 6857TIP3 H142590 1.298 2.066 9.091 2.3408 2.8302 1.0377 + 6857TIP3 H242591 1.276 2.040 9.238 -0.5700 -0.9429 0.1053 + 6858TIP3 OH242592 4.929 1.288 0.389 -0.3409 -0.2668 0.0451 + 6858TIP3 H142593 4.901 1.375 0.360 0.3774 -0.0246 0.0450 + 6858TIP3 H242594 4.853 1.232 0.377 -0.5232 0.1601 -0.8483 + 6859TIP3 OH242595 1.050 1.608 2.825 0.2056 -0.1988 -0.1526 + 6859TIP3 H142596 1.037 1.702 2.810 0.9270 0.8111 4.1950 + 6859TIP3 H242597 1.123 1.584 2.768 0.9191 2.2285 -0.3751 + 6860TIP3 OH242598 3.152 5.629 7.848 0.1430 0.0932 -0.1283 + 6860TIP3 H142599 3.116 5.540 7.854 0.9332 -0.3306 -1.2487 + 6860TIP3 H242600 3.246 5.617 7.854 0.3208 0.7378 -1.2687 + 6861TIP3 OH242601 0.503 5.102 9.852 -0.0724 0.4716 -0.6335 + 6861TIP3 H142602 0.560 5.164 9.807 0.3057 -0.4165 -1.4245 + 6861TIP3 H242603 0.525 5.017 9.813 -1.5085 0.0225 -0.5305 + 6862TIP3 OH242604 0.776 4.581 9.752 -0.0352 0.2834 0.5643 + 6862TIP3 H142605 0.826 4.508 9.716 -2.8769 -0.9327 -1.3228 + 6862TIP3 H242606 0.725 4.542 9.823 -1.6243 0.2980 -0.4995 + 6863TIP3 OH242607 4.682 2.947 0.305 -0.1649 -0.1752 -0.3423 + 6863TIP3 H142608 4.759 2.889 0.305 -0.0602 -0.0375 -0.5331 + 6863TIP3 H242609 4.655 2.950 0.397 0.2605 0.0389 -0.2178 + 6864TIP3 OH242610 6.310 6.790 2.093 0.1083 0.1923 -0.2673 + 6864TIP3 H142611 6.301 6.872 2.142 -1.5081 -0.4354 0.5846 + 6864TIP3 H242612 6.239 6.793 2.029 0.8912 0.0494 -1.1493 + 6865TIP3 OH242613 6.419 0.654 9.417 -0.2908 0.6364 0.5296 + 6865TIP3 H142614 6.328 0.626 9.399 -0.2327 1.5957 -1.5873 + 6865TIP3 H242615 6.411 0.745 9.446 0.0047 0.8549 -0.0597 + 6866TIP3 OH242616 6.052 3.327 9.309 0.0119 0.1122 0.0216 + 6866TIP3 H142617 5.981 3.274 9.274 0.2768 -0.7253 0.6970 + 6866TIP3 H242618 6.098 3.362 9.232 0.2532 -1.2231 -0.4670 + 6867TIP3 OH242619 6.766 0.685 8.639 -0.1736 -0.1442 0.2954 + 6867TIP3 H142620 6.846 0.640 8.665 0.7475 1.1325 -0.1930 + 6867TIP3 H242621 6.703 0.615 8.624 0.0317 -1.0937 3.1747 + 6868TIP3 OH242622 1.999 6.289 9.804 0.5719 0.1223 -0.0161 + 6868TIP3 H142623 2.013 6.316 9.713 2.9312 0.4980 0.4055 + 6868TIP3 H242624 2.087 6.285 9.842 -0.4290 2.7180 3.0316 + 6869TIP3 OH242625 0.987 1.811 6.889 -0.0411 -0.6255 0.2924 + 6869TIP3 H142626 0.901 1.800 6.847 -0.4521 2.7180 -0.0126 + 6869TIP3 H242627 0.977 1.889 6.944 2.4231 -1.0134 1.4156 + 6870TIP3 OH242628 3.077 0.684 9.362 -0.2653 -1.1759 0.0228 + 6870TIP3 H142629 3.079 0.634 9.280 -1.5729 -1.5859 0.2177 + 6870TIP3 H242630 3.013 0.753 9.347 1.4997 0.4926 -0.2327 + 6871TIP3 OH242631 4.308 4.259 7.708 -0.3989 -0.1215 0.0369 + 6871TIP3 H142632 4.388 4.279 7.659 -0.9924 0.1968 -0.8369 + 6871TIP3 H242633 4.318 4.306 7.791 -0.3316 1.1628 -0.6763 + 6872TIP3 OH242634 7.478 1.664 0.272 0.4000 -0.1253 0.6547 + 6872TIP3 H142635 7.433 1.747 0.254 -0.9889 -0.8676 0.5907 + 6872TIP3 H242636 7.476 1.618 0.188 1.7536 0.0181 0.5165 + 6873TIP3 OH242637 1.915 3.731 1.747 -0.0915 0.0453 -0.7054 + 6873TIP3 H142638 1.855 3.658 1.744 1.7217 -1.5379 -0.5280 + 6873TIP3 H242639 1.955 3.726 1.834 2.4875 -0.9075 -1.8420 + 6874TIP3 OH242640 1.392 2.299 8.929 -0.6283 0.0818 -0.3787 + 6874TIP3 H142641 1.409 2.357 8.854 0.7324 -0.0934 -0.2168 + 6874TIP3 H242642 1.478 2.278 8.964 -1.0034 -2.7562 -0.9425 + 6875TIP3 OH242643 3.351 0.294 9.217 -0.6255 0.1591 0.4654 + 6875TIP3 H142644 3.309 0.287 9.131 1.1370 1.9855 -0.6193 + 6875TIP3 H242645 3.409 0.218 9.221 -0.0502 0.5336 -0.3864 + 6876TIP3 OH242646 7.450 2.667 0.673 0.4174 -0.2224 -0.2565 + 6876TIP3 H142647 7.476 2.667 0.765 0.0012 1.7284 -0.0831 + 6876TIP3 H242648 7.375 2.608 0.668 -1.4828 1.9099 1.3213 + 6877TIP3 OH242649 1.541 1.636 9.118 -0.2903 -0.1553 0.0207 + 6877TIP3 H142650 1.547 1.588 9.035 1.0409 0.0042 0.0031 + 6877TIP3 H242651 1.520 1.569 9.183 -0.8941 -0.3524 -0.3681 + 6878TIP3 OH242652 0.236 3.492 2.250 0.2904 -0.6472 0.0850 + 6878TIP3 H142653 0.164 3.442 2.212 -0.1899 0.9035 -1.1682 + 6878TIP3 H242654 0.296 3.506 2.177 1.0659 -0.5526 0.7411 + 6879TIP3 OH242655 7.376 6.093 0.540 0.2764 -0.7814 -0.2230 + 6879TIP3 H142656 7.449 6.035 0.520 1.3120 0.9652 -1.8697 + 6879TIP3 H242657 7.417 6.179 0.552 -1.4875 0.2153 -1.0045 + 6880TIP3 OH242658 5.240 0.799 0.776 0.1305 0.1351 0.7245 + 6880TIP3 H142659 5.175 0.806 0.705 0.2584 -1.7479 0.3655 + 6880TIP3 H242660 5.190 0.771 0.852 -0.1009 2.7115 1.6117 + 6881TIP3 OH242661 6.148 7.409 2.034 -0.0098 -0.2457 -0.2059 + 6881TIP3 H142662 6.219 7.445 2.087 -1.2106 1.2178 0.4839 + 6881TIP3 H242663 6.136 7.474 1.964 1.4985 -2.0945 -2.3418 + 6882TIP3 OH242664 1.354 3.961 8.874 -0.1647 0.3728 0.5704 + 6882TIP3 H142665 1.430 3.937 8.820 -0.3689 3.0551 -1.1332 + 6882TIP3 H242666 1.278 3.935 8.822 -0.4326 -0.9495 1.5924 + 6883TIP3 OH242667 4.303 3.815 2.766 0.6880 -0.0207 0.2076 + 6883TIP3 H142668 4.263 3.882 2.821 -0.1402 0.0956 -0.5125 + 6883TIP3 H242669 4.254 3.735 2.787 -1.6070 0.5868 -2.3707 + 6884TIP3 OH242670 3.069 2.762 9.448 -0.1090 0.0650 -0.4271 + 6884TIP3 H142671 3.000 2.726 9.392 -1.7044 1.6356 0.3881 + 6884TIP3 H242672 3.027 2.771 9.534 1.1319 1.0183 0.1117 + 6885TIP3 OH242673 5.586 2.216 7.117 0.2591 -0.2713 -0.4507 + 6885TIP3 H142674 5.509 2.174 7.153 0.0629 -0.9599 -1.6168 + 6885TIP3 H242675 5.656 2.151 7.127 0.7947 0.4766 0.9139 + 6886TIP3 OH242676 4.861 6.404 0.194 -0.0257 0.0169 0.2979 + 6886TIP3 H142677 4.887 6.312 0.192 -1.2758 -0.3461 -0.5499 + 6886TIP3 H242678 4.766 6.402 0.189 -0.0575 1.3751 0.0180 + 6887TIP3 OH242679 6.999 7.245 0.095 -0.1056 -0.2412 -0.3113 + 6887TIP3 H142680 6.985 7.192 0.174 -0.2004 0.7501 0.3571 + 6887TIP3 H242681 7.083 7.288 0.111 -1.6833 2.6818 0.8864 + 6888TIP3 OH242682 4.494 4.375 0.048 -0.4197 -0.6848 -0.6460 + 6888TIP3 H142683 4.534 4.326 -0.024 0.1377 0.8821 -1.4544 + 6888TIP3 H242684 4.495 4.466 0.018 0.2695 0.0857 1.5166 + 6889TIP3 OH242685 7.456 3.378 8.578 0.1843 0.3911 -0.2856 + 6889TIP3 H142686 7.409 3.307 8.534 -1.8056 0.9116 0.8545 + 6889TIP3 H242687 7.549 3.360 8.561 -0.3616 -1.0397 -2.1388 + 6890TIP3 OH242688 0.963 2.295 0.276 -0.2492 -0.3359 -0.0416 + 6890TIP3 H142689 0.874 2.261 0.271 -0.2775 -0.3848 0.7005 + 6890TIP3 H242690 0.953 2.389 0.258 -0.8168 0.1552 2.5058 + 6891TIP3 OH242691 0.701 3.423 7.967 -0.2640 0.8594 0.0880 + 6891TIP3 H142692 0.674 3.494 7.909 -2.6658 0.2295 0.3291 + 6891TIP3 H242693 0.730 3.354 7.907 -2.8705 0.1573 -0.4877 + 6892TIP3 OH242694 1.252 2.470 2.685 0.0402 -0.0346 0.1946 + 6892TIP3 H142695 1.201 2.405 2.733 -0.3049 -0.0753 -0.2128 + 6892TIP3 H242696 1.265 2.431 2.598 -2.2026 1.3663 -0.8702 + 6893TIP3 OH242697 0.994 3.195 2.185 -0.1272 0.8870 0.8594 + 6893TIP3 H142698 1.017 3.124 2.245 -1.9012 0.9001 1.6290 + 6893TIP3 H242699 1.051 3.268 2.211 1.1008 0.0176 0.6329 + 6894TIP3 OH242700 4.733 1.347 1.316 -0.0285 -0.2816 -0.0966 + 6894TIP3 H142701 4.793 1.396 1.259 -0.9932 -0.2379 -1.0890 + 6894TIP3 H242702 4.718 1.265 1.271 -0.4739 -0.4229 0.3061 + 6895TIP3 OH242703 3.502 5.113 8.098 -0.2224 -0.0029 0.4250 + 6895TIP3 H142704 3.503 5.164 8.179 1.2287 0.3279 0.2212 + 6895TIP3 H242705 3.540 5.029 8.123 -1.2535 -0.4749 0.4319 + 6896TIP3 OH242706 3.814 4.284 6.614 0.5814 0.2342 0.3005 + 6896TIP3 H142707 3.883 4.327 6.665 1.2413 -1.0235 0.5129 + 6896TIP3 H242708 3.734 4.301 6.663 0.8611 0.9984 0.5108 + 6897TIP3 OH242709 6.749 0.335 8.097 0.6159 -0.0507 -0.0263 + 6897TIP3 H142710 6.795 0.316 8.015 0.9284 -1.0960 0.3714 + 6897TIP3 H242711 6.798 0.409 8.135 1.0643 -0.1905 -0.3237 + 6898TIP3 OH242712 1.080 3.439 7.673 -0.1731 0.3559 -0.4829 + 6898TIP3 H142713 1.163 3.449 7.625 -0.3510 1.4848 -0.5685 + 6898TIP3 H242714 1.089 3.354 7.717 1.4419 0.8646 0.2873 + 6899TIP3 OH242715 4.724 7.428 7.153 -0.3942 -1.0432 -0.6427 + 6899TIP3 H142716 4.804 7.379 7.170 -0.6796 -1.0804 0.7234 + 6899TIP3 H242717 4.670 7.370 7.100 -0.1948 -1.6695 -0.1620 + 6900TIP3 OH242718 0.480 1.074 7.561 0.1904 0.3639 0.5291 + 6900TIP3 H142719 0.528 1.129 7.624 0.7506 0.9778 -0.4019 + 6900TIP3 H242720 0.501 1.112 7.476 -0.5563 -0.4513 -0.0365 + 6901TIP3 OH242721 5.444 5.136 1.460 0.2552 0.4479 -0.6942 + 6901TIP3 H142722 5.492 5.186 1.527 -1.3463 -1.8247 2.4477 + 6901TIP3 H242723 5.508 5.074 1.427 0.7582 0.6904 -0.2016 + 6902TIP3 OH242724 2.601 2.355 8.375 0.4538 -0.1636 0.1662 + 6902TIP3 H142725 2.533 2.288 8.384 1.3327 -0.9663 0.9479 + 6902TIP3 H242726 2.656 2.323 8.303 0.4010 0.1594 -0.0231 + 6903TIP3 OH242727 1.361 0.150 0.603 0.7381 -0.5903 0.1969 + 6903TIP3 H142728 1.359 0.238 0.641 -0.9911 -1.2378 1.7165 + 6903TIP3 H242729 1.392 0.164 0.513 -2.8305 2.0984 -0.8477 + 6904TIP3 OH242730 1.269 1.141 7.705 0.2613 0.1334 0.5349 + 6904TIP3 H142731 1.284 1.111 7.795 0.9631 -0.5919 0.1976 + 6904TIP3 H242732 1.326 1.084 7.652 -1.8795 -1.0479 -0.6130 + 6905TIP3 OH242733 6.320 0.253 2.287 0.2440 -0.4629 -0.1180 + 6905TIP3 H142734 6.264 0.184 2.252 -0.1385 0.0507 -0.5366 + 6905TIP3 H242735 6.353 0.218 2.369 0.5829 -1.4114 -0.6374 + 6906TIP3 OH242736 3.663 5.832 7.045 0.1198 0.6668 -0.3010 + 6906TIP3 H142737 3.724 5.765 7.075 -1.4682 -0.6645 0.1055 + 6906TIP3 H242738 3.595 5.784 6.998 -1.3804 1.9152 0.4783 + 6907TIP3 OH242739 2.989 5.601 0.860 0.0741 -0.1169 -0.0228 + 6907TIP3 H142740 2.962 5.544 0.932 -0.5042 -0.8244 -0.7798 + 6907TIP3 H242741 2.915 5.659 0.846 0.4722 0.5115 0.4204 + 6908TIP3 OH242742 5.376 7.416 0.529 -0.2286 -0.4264 0.0450 + 6908TIP3 H142743 5.297 7.443 0.482 -1.2892 1.4562 2.6788 + 6908TIP3 H242744 5.448 7.444 0.474 -1.4011 0.9790 -0.8405 + 6909TIP3 OH242745 3.589 0.561 7.891 -0.1466 -0.2901 0.4930 + 6909TIP3 H142746 3.634 0.559 7.807 -0.7728 1.3161 0.0941 + 6909TIP3 H242747 3.557 0.471 7.903 -1.1539 -0.2526 -1.5847 + 6910TIP3 OH242748 4.070 3.309 7.587 -0.3693 -0.1239 -0.0609 + 6910TIP3 H142749 4.084 3.404 7.597 -0.5013 -0.1264 0.1708 + 6910TIP3 H242750 4.155 3.275 7.558 -0.0717 -0.0508 0.7017 + 6911TIP3 OH242751 0.686 0.947 8.083 -0.1513 0.0449 0.5109 + 6911TIP3 H142752 0.715 0.856 8.078 -3.1624 -1.1020 1.5268 + 6911TIP3 H242753 0.719 0.987 8.002 0.7945 -2.0978 -0.2340 + 6912TIP3 OH242754 7.042 6.276 8.711 0.0058 0.5746 -0.1312 + 6912TIP3 H142755 6.974 6.210 8.723 -1.3330 1.7126 -1.1919 + 6912TIP3 H242756 7.079 6.288 8.799 -1.1136 -0.1033 0.4589 + 6913TIP3 OH242757 7.030 4.962 8.030 -0.4143 -0.1959 -0.0065 + 6913TIP3 H142758 7.092 5.035 8.038 1.0897 -1.2068 -1.6516 + 6913TIP3 H242759 7.024 4.926 8.118 1.8390 -0.4071 0.1234 + 6914TIP3 OH242760 3.671 2.970 8.505 0.0928 0.4880 -0.0316 + 6914TIP3 H142761 3.640 2.987 8.594 0.9962 2.3339 -0.0246 + 6914TIP3 H242762 3.759 2.934 8.517 0.0049 0.2265 -0.1680 + 6915TIP3 OH242763 6.131 4.165 7.215 0.2762 -0.0449 -0.4648 + 6915TIP3 H142764 6.063 4.211 7.264 0.8153 0.7232 -0.4182 + 6915TIP3 H242765 6.095 4.156 7.127 -0.5266 -1.0635 -0.0549 + 6916TIP3 OH242766 5.798 7.284 9.169 -0.0954 0.5217 -0.0311 + 6916TIP3 H142767 5.772 7.307 9.080 -1.8374 0.9750 0.5415 + 6916TIP3 H242768 5.764 7.195 9.181 1.0139 0.0710 -0.1321 + 6917TIP3 OH242769 4.948 1.274 8.746 -0.1119 0.3373 -0.0418 + 6917TIP3 H142770 5.003 1.245 8.672 0.5945 0.6821 0.3338 + 6917TIP3 H242771 4.866 1.227 8.734 -0.5772 1.5078 -1.8900 + 6918TIP3 OH242772 0.340 6.431 3.217 0.5157 -0.3253 0.0983 + 6918TIP3 H142773 0.372 6.355 3.265 -1.1522 -0.5561 0.9486 + 6918TIP3 H242774 0.245 6.428 3.229 0.2453 0.8615 -1.4136 + 6919TIP3 OH242775 5.247 5.799 7.612 0.3647 0.0911 0.2747 + 6919TIP3 H142776 5.290 5.743 7.548 -0.7103 -0.8040 0.3121 + 6919TIP3 H242777 5.319 5.833 7.665 1.0623 -1.1341 0.1608 + 6920TIP3 OH242778 1.833 5.095 9.541 0.0387 0.0774 -0.4732 + 6920TIP3 H142779 1.798 5.137 9.619 -0.1121 -2.2822 0.8463 + 6920TIP3 H242780 1.795 5.143 9.468 -2.0258 0.6669 0.9058 + 6921TIP3 OH242781 1.692 1.304 1.554 0.1329 -0.0643 0.6745 + 6921TIP3 H142782 1.742 1.252 1.618 0.0500 1.1270 1.7484 + 6921TIP3 H242783 1.755 1.368 1.521 0.1948 -0.7149 -0.5359 + 6922TIP3 OH242784 4.160 2.971 1.927 0.3364 0.0892 -0.6936 + 6922TIP3 H142785 4.212 3.039 1.884 -2.9391 2.2294 -1.6355 + 6922TIP3 H242786 4.115 2.927 1.855 0.3832 -1.3328 0.1145 + 6923TIP3 OH242787 6.725 1.114 9.472 -0.5345 0.6373 -0.0509 + 6923TIP3 H142788 6.779 1.035 9.469 1.4028 1.8891 0.1757 + 6923TIP3 H242789 6.726 1.147 9.383 -0.5066 0.9347 0.0587 + 6924TIP3 OH242790 5.235 0.029 9.215 -0.3196 -0.0785 -0.2240 + 6924TIP3 H142791 5.310 -0.007 9.262 0.3764 2.4540 0.8328 + 6924TIP3 H242792 5.159 -0.004 9.263 0.2525 -0.4322 0.4604 + 6925TIP3 OH242793 7.078 2.813 9.243 0.3930 -0.0590 -0.5705 + 6925TIP3 H142794 6.987 2.806 9.215 0.4976 0.6246 -1.1058 + 6925TIP3 H242795 7.088 2.905 9.270 0.5868 -0.4272 0.7181 + 6926TIP3 OH242796 0.558 0.654 2.758 -0.7676 -0.5231 -0.2694 + 6926TIP3 H142797 0.467 0.669 2.783 -0.7950 -0.9539 -0.1105 + 6926TIP3 H242798 0.562 0.562 2.732 -0.7239 -0.1139 -1.8192 + 6927TIP3 OH242799 5.616 1.112 1.629 -0.4546 0.5384 -0.4468 + 6927TIP3 H142800 5.549 1.177 1.652 -0.4111 0.1223 0.9836 + 6927TIP3 H242801 5.602 1.041 1.692 0.1875 -0.3640 -1.2947 + 6928TIP3 OH242802 1.986 1.441 3.094 -0.0951 0.1774 0.7658 + 6928TIP3 H142803 2.021 1.368 3.146 -2.2102 -1.4454 0.0543 + 6928TIP3 H242804 2.033 1.435 3.011 -0.4809 -0.6078 0.5949 + 6929TIP3 OH242805 6.078 7.107 0.123 -0.6319 -0.1259 0.2154 + 6929TIP3 H142806 6.103 7.191 0.084 -2.1236 0.4992 0.5017 + 6929TIP3 H242807 6.051 7.053 0.049 -1.2945 0.2699 0.1512 + 6930TIP3 OH242808 6.611 3.470 9.631 -0.5970 -0.1299 -0.2449 + 6930TIP3 H142809 6.578 3.543 9.683 -0.6659 -0.5457 0.3138 + 6930TIP3 H242810 6.542 3.404 9.638 0.1356 -0.8379 0.5494 + 6931TIP3 OH242811 7.249 0.126 8.745 0.1667 0.6174 -0.2469 + 6931TIP3 H142812 7.241 0.086 8.658 0.6443 -1.1591 0.4830 + 6931TIP3 H242813 7.336 0.165 8.745 0.6797 -0.4768 -0.1705 + 6932TIP3 OH242814 2.025 0.385 8.983 -0.3749 0.4097 0.8332 + 6932TIP3 H142815 2.048 0.332 8.906 2.1643 1.9783 0.3966 + 6932TIP3 H242816 1.936 0.415 8.965 -1.2555 -2.2375 0.3001 + 6933TIP3 OH242817 3.147 4.023 9.008 0.1766 -0.0237 0.5909 + 6933TIP3 H142818 3.153 4.114 8.979 -0.6364 -0.1542 -0.0476 + 6933TIP3 H242819 3.227 3.982 8.975 0.0542 0.2239 -0.0265 + 6934TIP3 OH242820 4.609 0.160 6.848 -0.5120 -0.3052 -0.0592 + 6934TIP3 H142821 4.626 0.244 6.805 0.2192 -1.1625 -1.5336 + 6934TIP3 H242822 4.659 0.097 6.797 -3.2271 -2.0766 -0.7578 + 6935TIP3 OH242823 0.854 1.740 7.801 -0.4085 0.2560 -0.6132 + 6935TIP3 H142824 0.827 1.789 7.724 -1.0918 -1.1256 -1.2897 + 6935TIP3 H242825 0.949 1.728 7.791 -0.6243 -0.6574 -1.6993 + 6936TIP3 OH242826 2.761 6.992 7.520 -0.4754 0.0062 -0.2435 + 6936TIP3 H142827 2.782 7.082 7.541 -0.4803 -0.2781 1.0420 + 6936TIP3 H242828 2.840 6.942 7.543 -0.4202 -0.3079 -1.0733 + 6937TIP3 OH242829 1.684 6.677 2.643 0.2334 -0.3177 0.0795 + 6937TIP3 H142830 1.689 6.611 2.573 0.4064 -0.6781 0.4262 + 6937TIP3 H242831 1.603 6.655 2.690 0.3985 -0.4083 0.3213 + 6938TIP3 OH242832 6.669 1.176 0.230 0.0146 -0.5206 -0.2007 + 6938TIP3 H142833 6.622 1.235 0.289 -0.6333 -2.3567 1.2024 + 6938TIP3 H242834 6.747 1.149 0.279 0.3800 -0.7283 -0.8784 + 6939TIP3 OH242835 3.801 1.180 8.213 0.3361 1.0439 0.1431 + 6939TIP3 H142836 3.889 1.177 8.252 -0.7581 -0.7865 2.7861 + 6939TIP3 H242837 3.792 1.094 8.171 -0.9269 0.2809 1.8672 + 6940TIP3 OH242838 0.540 4.449 0.196 0.7511 -0.2624 -0.2610 + 6940TIP3 H142839 0.553 4.462 0.290 -0.2856 0.7620 -0.2305 + 6940TIP3 H242840 0.607 4.386 0.171 1.4704 -0.0575 1.0372 + 6941TIP3 OH242841 0.164 7.546 0.581 0.5044 -0.5223 -0.2581 + 6941TIP3 H142842 0.206 7.477 0.632 1.7796 -0.5321 -1.2673 + 6941TIP3 H242843 0.150 7.617 0.644 -0.8242 -1.6760 0.7836 + 6942TIP3 OH242844 0.053 7.340 8.453 0.4745 0.1385 0.0553 + 6942TIP3 H142845 0.104 7.359 8.532 0.9389 -1.3336 0.1407 + 6942TIP3 H242846 0.084 7.404 8.389 0.7022 0.8009 0.8179 + 6943TIP3 OH242847 2.707 2.479 8.586 0.3381 -0.2704 -0.1211 + 6943TIP3 H142848 2.678 2.474 8.495 1.5657 -0.3113 -0.5193 + 6943TIP3 H242849 2.629 2.455 8.637 -0.2651 -0.5865 -1.1633 + 6944TIP3 OH242850 1.257 3.737 9.062 -0.4435 -0.1454 0.5401 + 6944TIP3 H142851 1.265 3.665 9.000 -0.0793 -0.4590 0.9406 + 6944TIP3 H242852 1.273 3.816 9.011 3.1949 -0.5403 0.7860 + 6945TIP3 OH242853 5.012 7.365 2.895 -0.5226 0.5774 -0.5552 + 6945TIP3 H142854 5.027 7.332 2.806 -2.2266 -1.2313 -0.2610 + 6945TIP3 H242855 5.088 7.419 2.914 0.2410 0.4162 -2.8379 + 6946TIP3 OH242856 5.281 3.257 7.359 0.1747 0.5619 -0.3206 + 6946TIP3 H142857 5.261 3.350 7.375 -1.6973 0.5218 -2.1124 + 6946TIP3 H242858 5.255 3.213 7.440 1.4333 1.5846 0.7017 + 6947TIP3 OH242859 1.966 0.933 7.880 0.3854 -0.2467 0.0191 + 6947TIP3 H142860 1.968 1.022 7.845 0.3898 0.0047 0.6544 + 6947TIP3 H242861 1.967 0.877 7.802 -0.0460 0.3104 -0.3914 + 6948TIP3 OH242862 6.281 4.717 9.872 -0.2186 0.0626 0.5315 + 6948TIP3 H142863 6.357 4.776 9.866 1.4829 -2.1372 -3.0644 + 6948TIP3 H242864 6.318 4.633 9.901 -1.3357 -0.8985 -0.6901 + 6949TIP3 OH242865 0.974 6.073 1.964 -0.3318 -0.1281 -0.0257 + 6949TIP3 H142866 0.967 6.059 2.059 0.2157 2.0557 0.4000 + 6949TIP3 H242867 1.044 6.015 1.936 -1.2758 -1.6668 0.6646 + 6950TIP3 OH242868 0.955 2.304 2.594 0.5828 0.0299 -0.1010 + 6950TIP3 H142869 0.860 2.311 2.602 0.8377 2.7594 2.7121 + 6950TIP3 H242870 0.987 2.303 2.685 3.2672 -1.5048 -0.9252 + 6951TIP3 OH242871 5.406 6.065 7.807 -0.2872 0.4480 0.8937 + 6951TIP3 H142872 5.373 6.082 7.719 0.4205 0.2497 0.5771 + 6951TIP3 H242873 5.359 6.127 7.863 -0.4037 0.9042 0.3056 + 6952TIP3 OH242874 0.565 1.333 8.291 -0.4462 0.2887 0.3414 + 6952TIP3 H142875 0.575 1.415 8.242 1.2226 -0.0587 0.0399 + 6952TIP3 H242876 0.482 1.297 8.262 -0.1953 0.8330 -1.1355 + 6953TIP3 OH242877 2.026 4.883 7.822 0.0618 0.2359 -0.1640 + 6953TIP3 H142878 2.070 4.938 7.887 0.9886 -0.7438 0.0676 + 6953TIP3 H242879 1.934 4.886 7.847 0.4422 -0.4049 1.4361 + 6954TIP3 OH242880 3.583 6.086 8.356 0.0582 -0.1977 0.4654 + 6954TIP3 H142881 3.575 6.082 8.451 -0.1338 1.1050 0.5220 + 6954TIP3 H242882 3.676 6.102 8.341 -0.3666 2.8709 0.6117 + 6955TIP3 OH242883 7.242 3.511 7.550 -0.6284 0.5201 0.3162 + 6955TIP3 H142884 7.332 3.523 7.518 -0.9926 1.1342 -0.5199 + 6955TIP3 H242885 7.198 3.462 7.481 -0.5056 -1.3146 1.4821 + 6956TIP3 OH242886 4.513 1.639 0.635 0.0648 0.0505 0.2639 + 6956TIP3 H142887 4.434 1.692 0.633 0.4180 0.5737 -0.0723 + 6956TIP3 H242888 4.585 1.702 0.641 0.4655 -0.4106 0.4455 + 6957TIP3 OH242889 1.085 1.436 1.979 -0.0515 0.0689 -0.6142 + 6957TIP3 H142890 1.070 1.427 2.073 0.2121 1.4703 -0.4072 + 6957TIP3 H242891 0.999 1.421 1.939 -0.5242 1.0052 -0.0026 + 6958TIP3 OH242892 5.209 0.727 8.519 -0.3966 -0.1698 0.3972 + 6958TIP3 H142893 5.236 0.705 8.430 -0.1020 0.8036 0.2366 + 6958TIP3 H242894 5.172 0.816 8.512 1.0652 0.5617 1.5021 + 6959TIP3 OH242895 6.108 5.412 7.544 -0.4723 0.3879 0.1017 + 6959TIP3 H142896 6.071 5.445 7.625 -1.6132 -2.2355 0.7639 + 6959TIP3 H242897 6.054 5.336 7.522 1.8028 -0.9598 -1.3275 + 6960TIP3 OH242898 6.929 3.075 2.438 0.3119 -0.3532 -0.6930 + 6960TIP3 H142899 6.995 3.123 2.489 0.1110 0.1055 -0.8567 + 6960TIP3 H242900 6.963 2.986 2.433 -0.1803 -0.6944 1.1646 + 6961TIP3 OH242901 3.588 5.842 2.752 0.4129 0.2241 -0.1071 + 6961TIP3 H142902 3.607 5.813 2.841 1.3263 1.8369 0.2582 + 6961TIP3 H242903 3.540 5.924 2.764 0.4457 0.3969 -1.1024 + 6962TIP3 OH242904 6.473 6.616 0.832 0.1044 0.6848 -0.2967 + 6962TIP3 H142905 6.378 6.611 0.841 0.1993 2.0695 2.2181 + 6962TIP3 H242906 6.505 6.531 0.861 -0.3345 0.5076 -0.3362 + 6963TIP3 OH242907 3.124 7.285 8.055 0.3593 -0.6404 0.1626 + 6963TIP3 H142908 3.063 7.340 8.104 1.7757 -0.1058 1.3987 + 6963TIP3 H242909 3.090 7.196 8.066 0.5156 -0.5129 1.9745 + 6964TIP3 OH242910 7.562 0.537 8.590 0.2110 0.4587 -0.5550 + 6964TIP3 H142911 7.656 0.552 8.583 0.3536 -0.9476 -2.6271 + 6964TIP3 H242912 7.531 0.540 8.499 -1.5402 -0.2156 -0.0080 + 6965TIP3 OH242913 7.291 0.642 7.663 0.1173 0.5590 0.5629 + 6965TIP3 H142914 7.300 0.660 7.757 -1.0828 -1.4631 1.1270 + 6965TIP3 H242915 7.233 0.711 7.631 -0.5322 0.5118 1.5948 + 6966TIP3 OH242916 5.734 4.421 1.541 -0.5961 0.3949 0.7187 + 6966TIP3 H142917 5.744 4.492 1.604 1.3117 0.6639 0.2059 + 6966TIP3 H242918 5.819 4.417 1.496 -0.7504 -1.9862 0.4872 + 6967TIP3 OH242919 2.769 5.525 2.480 0.3078 0.9618 0.2294 + 6967TIP3 H142920 2.736 5.580 2.409 -1.2887 -0.9652 -0.6043 + 6967TIP3 H242921 2.704 5.535 2.549 -0.9450 -1.1362 -0.5785 + 6968TIP3 OH242922 7.139 5.944 9.776 -0.4612 -0.1160 -0.4353 + 6968TIP3 H142923 7.116 5.857 9.745 1.5883 -1.2650 0.9871 + 6968TIP3 H242924 7.232 5.953 9.757 -0.5545 1.6314 -0.2408 + 6969TIP3 OH242925 0.159 1.505 7.041 0.0519 -0.1573 0.4033 + 6969TIP3 H142926 0.077 1.473 7.004 0.4651 0.5304 -1.1844 + 6969TIP3 H242927 0.224 1.491 6.972 0.8688 1.1472 0.8662 + 6970TIP3 OH242928 7.173 0.115 0.427 0.0544 -0.5922 0.3504 + 6970TIP3 H142929 7.248 0.084 0.478 -0.6100 -0.9177 1.1329 + 6970TIP3 H242930 7.154 0.202 0.461 1.5899 0.5508 -1.4980 + 6971TIP3 OH242931 4.197 6.688 2.892 0.5701 0.0803 -0.0383 + 6971TIP3 H142932 4.222 6.596 2.891 -1.8907 -0.6700 -1.8756 + 6971TIP3 H242933 4.205 6.716 2.801 -2.2080 0.5685 -0.2086 + 6972TIP3 OH242934 7.494 1.837 2.305 0.3742 0.2199 -0.1177 + 6972TIP3 H142935 7.413 1.886 2.291 -0.3571 -0.4615 1.5036 + 6972TIP3 H242936 7.527 1.820 2.217 -1.6222 -0.0933 -0.8637 + 6973TIP3 OH242937 4.829 6.432 2.636 0.2585 0.4250 -0.3358 + 6973TIP3 H142938 4.916 6.427 2.595 0.8171 -0.0089 0.8288 + 6973TIP3 H242939 4.795 6.342 2.632 0.5999 0.2309 0.6749 + 6974TIP3 OH242940 7.481 6.905 0.370 0.0523 -0.2457 0.5826 + 6974TIP3 H142941 7.518 6.992 0.373 -1.4099 0.4358 0.0985 + 6974TIP3 H242942 7.387 6.919 0.357 0.0153 -1.8970 -1.5264 + 6975TIP3 OH242943 3.581 6.848 1.163 -0.2331 -0.0883 -0.3994 + 6975TIP3 H142944 3.575 6.927 1.216 -0.9670 -0.6344 0.3677 + 6975TIP3 H242945 3.581 6.879 1.073 -0.0477 0.8027 -0.1027 + 6976TIP3 OH242946 0.038 2.643 7.643 -0.0150 0.2489 -0.1158 + 6976TIP3 H142947 0.031 2.548 7.653 -0.9463 0.2987 -0.1631 + 6976TIP3 H242948 -0.040 2.667 7.592 1.3528 0.7781 -2.0498 + 6977TIP3 OH242949 5.440 3.954 1.323 0.3802 0.6353 -0.0788 + 6977TIP3 H142950 5.367 3.907 1.365 -0.1818 1.3532 -0.2313 + 6977TIP3 H242951 5.475 3.891 1.260 -0.5198 0.4742 -0.4482 + 6978TIP3 OH242952 1.660 0.836 0.174 -0.2796 -0.3393 -0.3473 + 6978TIP3 H142953 1.637 0.798 0.260 -1.3285 0.3368 -0.3128 + 6978TIP3 H242954 1.754 0.822 0.167 0.1969 1.2775 1.7780 + 6979TIP3 OH242955 6.898 0.819 9.156 0.3780 0.6984 -0.0787 + 6979TIP3 H142956 6.853 0.781 9.230 0.3271 0.8657 -0.0235 + 6979TIP3 H242957 6.937 0.744 9.111 -0.7177 0.4503 -0.6494 + 6980TIP3 OH242958 5.539 3.611 1.413 0.6461 0.6035 0.6480 + 6980TIP3 H142959 5.551 3.569 1.328 1.8320 -0.2631 1.2140 + 6980TIP3 H242960 5.444 3.614 1.425 0.4957 -0.2444 -0.2327 + 6981TIP3 OH242961 6.529 3.383 0.744 0.1494 0.5061 0.1525 + 6981TIP3 H142962 6.469 3.405 0.673 0.0918 -1.6212 -0.5343 + 6981TIP3 H242963 6.614 3.374 0.701 0.3143 0.2381 0.5304 + 6982TIP3 OH242964 1.886 0.365 3.076 -0.0266 0.0973 0.0055 + 6982TIP3 H142965 1.850 0.279 3.053 -0.8875 0.9181 -1.9548 + 6982TIP3 H242966 1.969 0.346 3.120 -0.2267 -1.7229 -0.3403 + 6983TIP3 OH242967 0.798 1.761 3.076 -0.4503 -0.0265 -0.0590 + 6983TIP3 H142968 0.859 1.769 3.002 0.6857 -0.7794 0.7639 + 6983TIP3 H242969 0.757 1.675 3.063 1.2500 -1.0964 1.2301 + 6984TIP3 OH242970 6.997 3.826 0.867 0.1960 0.7007 -0.5479 + 6984TIP3 H142971 6.936 3.758 0.839 0.9994 -0.4280 0.3546 + 6984TIP3 H242972 7.078 3.779 0.887 0.2906 1.6536 1.6750 + 6985TIP3 OH242973 2.121 2.956 9.866 0.1201 -0.1066 -0.0649 + 6985TIP3 H142974 2.109 3.051 9.861 -1.1664 -0.3196 -1.7775 + 6985TIP3 H242975 2.051 2.926 9.923 1.1617 0.0326 1.3510 + 6986TIP3 OH242976 5.812 1.986 2.359 -0.1033 -0.2407 0.3918 + 6986TIP3 H142977 5.830 1.915 2.297 3.0474 1.8120 -1.2938 + 6986TIP3 H242978 5.875 1.973 2.430 1.3981 1.4341 -0.5489 + 6987TIP3 OH242979 3.792 7.418 9.702 -0.0387 0.1473 -0.3305 + 6987TIP3 H142980 3.866 7.362 9.678 -0.4831 -0.7436 0.3352 + 6987TIP3 H242981 3.743 7.429 9.620 0.8571 0.8361 -0.8067 + 6988TIP3 OH242982 0.325 0.351 8.654 0.8302 0.0834 -0.4408 + 6988TIP3 H142983 0.302 0.262 8.681 0.1502 -0.1430 -1.7149 + 6988TIP3 H242984 0.342 0.397 8.736 0.4437 -1.0152 0.2770 + 6989TIP3 OH242985 2.544 5.540 6.748 -0.3617 0.1097 -0.4496 + 6989TIP3 H142986 2.468 5.595 6.732 0.1849 0.7395 -0.8941 + 6989TIP3 H242987 2.507 5.452 6.763 -1.3272 0.7831 1.4848 + 6990TIP3 OH242988 1.119 4.503 0.511 -0.1135 -0.2438 0.2255 + 6990TIP3 H142989 1.200 4.550 0.494 0.0532 0.0216 1.6070 + 6990TIP3 H242990 1.142 4.411 0.504 0.3381 -0.1698 0.7406 + 6991TIP3 OH242991 4.524 3.798 2.596 0.2129 0.0147 0.2904 + 6991TIP3 H142992 4.472 3.817 2.674 -1.0797 1.4259 -0.8367 + 6991TIP3 H242993 4.495 3.711 2.568 0.0868 -0.1455 0.9089 + 6992TIP3 OH242994 6.207 2.409 3.230 0.0273 -0.5136 -0.2252 + 6992TIP3 H142995 6.205 2.373 3.141 0.3558 0.5346 -0.6683 + 6992TIP3 H242996 6.117 2.397 3.262 -0.6923 1.0454 -1.5084 + 6993TIP3 OH242997 4.593 1.018 1.625 0.3171 0.1097 -0.0767 + 6993TIP3 H142998 4.648 1.039 1.701 -1.1717 -1.1993 1.4740 + 6993TIP3 H242999 4.507 1.055 1.648 -0.2590 -0.6617 -0.9331 + 6994TIP3 OH243000 0.984 5.267 1.379 -0.2479 -0.8251 0.5303 + 6994TIP3 H143001 1.060 5.324 1.384 0.1326 -1.1131 -1.4448 + 6994TIP3 H243002 0.911 5.322 1.409 0.5328 -0.1900 1.3085 + 6995TIP3 OH243003 3.579 2.838 7.982 -0.1261 -0.4197 -0.3350 + 6995TIP3 H143004 3.594 2.826 8.076 0.5608 1.4612 -0.1663 + 6995TIP3 H243005 3.636 2.773 7.940 -0.9881 -1.7846 0.5225 + 6996TIP3 OH243006 0.290 0.295 1.279 -0.1178 -0.7873 -0.6954 + 6996TIP3 H143007 0.280 0.354 1.354 -1.2045 -0.5921 -0.9713 + 6996TIP3 H243008 0.202 0.291 1.240 0.4936 -0.6004 -2.1698 + 6997TIP3 OH243009 5.195 3.943 0.004 -0.4147 -0.3431 -0.1815 + 6997TIP3 H143010 5.166 3.871 -0.052 -0.5922 -1.0003 0.7227 + 6997TIP3 H243011 5.156 3.923 0.090 1.5227 -0.4719 0.7147 + 6998TIP3 OH243012 5.943 1.532 2.148 -0.4165 0.0142 -0.0783 + 6998TIP3 H143013 5.979 1.449 2.179 1.2526 -0.1160 -2.1126 + 6998TIP3 H243014 5.937 1.587 2.227 1.8912 -0.8578 0.7947 + 6999TIP3 OH243015 0.661 5.225 8.826 0.0167 0.4246 -0.0505 + 6999TIP3 H143016 0.630 5.136 8.807 -0.8611 0.7060 0.0162 + 6999TIP3 H243017 0.587 5.281 8.801 0.4791 1.1155 0.1279 + 7000TIP3 OH243018 5.213 1.227 8.144 -0.2192 -0.1963 0.0169 + 7000TIP3 H143019 5.129 1.257 8.178 0.6690 1.5878 0.7535 + 7000TIP3 H243020 5.274 1.235 8.218 1.0098 0.4652 -1.0202 + 7001TIP3 OH243021 6.295 5.495 2.129 0.1152 -0.4861 0.4766 + 7001TIP3 H143022 6.230 5.455 2.188 0.3460 -2.7085 -0.6694 + 7001TIP3 H243023 6.374 5.502 2.182 -0.5777 0.7595 1.4070 + 7002TIP3 OH243024 0.434 6.804 1.934 -1.2481 -0.3600 0.5127 + 7002TIP3 H143025 0.514 6.844 1.968 -0.9274 -1.1750 0.7327 + 7002TIP3 H243026 0.461 6.717 1.905 -2.0715 -0.6837 0.6852 + 7003TIP3 OH243027 1.843 5.853 0.564 -0.1374 -0.1108 -0.1519 + 7003TIP3 H143028 1.854 5.928 0.623 -0.3154 -0.8422 0.8333 + 7003TIP3 H243029 1.793 5.888 0.490 -1.4431 0.4275 0.9533 + 7004TIP3 OH243030 2.927 4.965 8.224 0.6426 -0.4234 0.2972 + 7004TIP3 H143031 2.910 4.873 8.201 1.0622 -0.1664 -1.1548 + 7004TIP3 H243032 3.022 4.974 8.212 0.6608 0.0997 0.8386 + 7005TIP3 OH243033 3.944 4.847 2.268 0.3601 0.0623 -0.1303 + 7005TIP3 H143034 3.933 4.936 2.300 -2.6496 -0.2532 -0.0894 + 7005TIP3 H243035 3.924 4.791 2.343 2.4741 -0.7412 -0.0770 + 7006TIP3 OH243036 5.626 3.546 8.385 0.0472 0.3012 0.2852 + 7006TIP3 H143037 5.697 3.601 8.353 0.2380 -0.6781 -1.0148 + 7006TIP3 H243038 5.667 3.461 8.403 -0.7396 -0.2019 -0.2499 + 7007TIP3 OH243039 5.811 5.343 9.577 -0.0861 -0.6449 -0.4303 + 7007TIP3 H143040 5.735 5.304 9.535 -2.1653 2.0310 0.5310 + 7007TIP3 H243041 5.812 5.433 9.544 2.2136 -0.3677 0.2424 + 7008TIP3 OH243042 7.141 0.171 2.007 -0.5144 -0.5129 0.6958 + 7008TIP3 H143043 7.050 0.196 2.023 -0.5974 -0.7426 0.5880 + 7008TIP3 H243044 7.136 0.102 1.940 -0.1307 1.1218 -1.1061 + 7009TIP3 OH243045 4.422 6.926 7.786 1.0756 -0.0412 -0.1937 + 7009TIP3 H143046 4.360 6.853 7.774 1.9181 -1.0053 1.0254 + 7009TIP3 H243047 4.476 6.925 7.707 0.1468 0.2236 -0.8509 + 7010TIP3 OH243048 2.566 1.435 8.239 0.3334 0.1280 1.1128 + 7010TIP3 H143049 2.571 1.345 8.272 -3.2202 -2.2075 -3.5282 + 7010TIP3 H243050 2.627 1.438 8.166 -0.7446 0.8544 0.1968 + 7011TIP3 OH243051 2.519 6.787 6.921 -0.3054 0.2786 -0.1631 + 7011TIP3 H143052 2.595 6.805 6.976 0.4544 -0.4648 -0.9256 + 7011TIP3 H243053 2.443 6.807 6.976 0.4116 2.8316 0.0444 + 7012TIP3 OH243054 5.525 4.777 1.483 -0.0689 -0.0362 0.5631 + 7012TIP3 H143055 5.437 4.813 1.494 -0.3601 -0.2613 -0.8220 + 7012TIP3 H243056 5.568 4.838 1.422 0.8220 0.1901 1.3895 + 7013TIP3 OH243057 6.371 6.292 8.994 -0.1478 0.7804 -0.0772 + 7013TIP3 H143058 6.357 6.320 9.084 1.9723 1.8249 -0.0041 + 7013TIP3 H243059 6.441 6.349 8.962 -0.5361 0.1368 -2.2485 + 7014TIP3 OH243060 0.669 3.785 8.340 -0.1618 -0.0406 0.4901 + 7014TIP3 H143061 0.691 3.878 8.329 0.8639 -0.0495 2.1771 + 7014TIP3 H243062 0.714 3.741 8.268 -0.8881 0.7610 -0.4998 + 7015TIP3 OH243063 3.535 2.831 2.085 -0.4271 0.3979 -0.2349 + 7015TIP3 H143064 3.476 2.806 2.013 -0.4356 -1.5674 0.3861 + 7015TIP3 H243065 3.622 2.832 2.045 -0.4167 -0.7973 -0.2908 + 7016TIP3 OH243066 3.145 0.092 0.064 -0.4981 -0.2751 -0.2488 + 7016TIP3 H143067 3.178 0.043 0.140 -0.5842 -0.5923 -0.4114 + 7016TIP3 H243068 3.224 0.130 0.025 -0.1709 -1.7400 -1.1337 + 7017TIP3 OH243069 3.634 6.181 1.486 0.4402 0.3311 -0.7428 + 7017TIP3 H143070 3.635 6.255 1.547 -0.5416 1.4953 -2.0651 + 7017TIP3 H243071 3.725 6.173 1.457 0.3480 1.9424 -1.5863 + 7018TIP3 OH243072 1.628 4.630 7.527 -0.2581 0.3905 -0.3897 + 7018TIP3 H143073 1.561 4.698 7.530 0.3447 1.0001 -0.2557 + 7018TIP3 H243074 1.591 4.561 7.473 -1.2120 0.4608 0.1542 + 7019TIP3 OH243075 0.655 4.263 2.690 -0.0345 0.1119 1.0920 + 7019TIP3 H143076 0.605 4.191 2.727 0.3353 -0.3446 0.7056 + 7019TIP3 H243077 0.746 4.233 2.692 0.2438 0.9244 1.7776 + 7020TIP3 OH243078 6.950 5.850 9.118 0.3522 0.3597 0.5398 + 7020TIP3 H143079 7.042 5.823 9.127 0.7726 2.0452 1.6266 + 7020TIP3 H243080 6.954 5.940 9.088 -0.9341 0.7484 1.4348 + 7021TIP3 OH243081 1.859 3.929 1.431 0.6200 -0.4063 -0.1622 + 7021TIP3 H143082 1.812 3.846 1.439 1.0853 -0.6945 -0.4055 + 7021TIP3 H243083 1.946 3.912 1.468 0.1317 0.4937 1.5461 + 7022TIP3 OH243084 1.986 6.259 7.842 -0.0623 -0.4994 -0.3177 + 7022TIP3 H143085 1.898 6.286 7.871 0.2625 -1.2169 1.4561 + 7022TIP3 H243086 2.002 6.311 7.763 -0.8546 1.9419 1.0103 + 7023TIP3 OH243087 7.532 1.792 0.960 0.4735 -0.0053 0.1123 + 7023TIP3 H143088 7.477 1.867 0.939 0.5355 0.4300 1.3685 + 7023TIP3 H243089 7.487 1.750 1.033 1.6465 0.2099 0.9915 + 7024TIP3 OH243090 0.157 1.800 2.431 -0.6075 -0.1727 0.7820 + 7024TIP3 H143091 0.070 1.830 2.407 -1.1950 -0.8965 1.9657 + 7024TIP3 H243092 0.215 1.873 2.407 -1.4936 0.2422 -0.1693 + 7025TIP3 OH243093 4.525 5.465 2.006 0.6796 0.6861 -0.0018 + 7025TIP3 H143094 4.555 5.382 1.971 -1.0817 0.1036 -0.2602 + 7025TIP3 H243095 4.546 5.461 2.100 -0.6143 -0.6989 0.2731 + 7026TIP3 OH243096 3.602 4.658 1.706 0.3770 0.4640 -0.5196 + 7026TIP3 H143097 3.549 4.672 1.784 0.7632 0.8025 -0.3133 + 7026TIP3 H243098 3.670 4.725 1.710 0.1125 0.8007 -1.4076 + 7027TIP3 OH243099 0.283 5.199 8.773 -0.2307 -0.0953 0.2337 + 7027TIP3 H143100 0.341 5.275 8.762 0.0351 -0.4557 -1.0170 + 7027TIP3 H243101 0.219 5.227 8.838 1.5381 0.2051 1.9469 + 7028TIP3 OH243102 5.770 4.764 7.692 -0.5714 -0.6230 -0.3265 + 7028TIP3 H143103 5.707 4.742 7.624 -0.2911 0.5209 -0.9886 + 7028TIP3 H243104 5.719 4.810 7.759 -0.2299 1.9136 -1.6802 + 7029TIP3 OH243105 3.413 7.411 7.599 0.0832 0.5998 -0.4638 + 7029TIP3 H143106 3.341 7.408 7.535 -0.4654 3.2449 -0.0854 + 7029TIP3 H243107 3.376 7.372 7.678 -0.3060 0.2489 -0.8130 + 7030TIP3 OH243108 0.395 5.238 9.331 -0.1825 0.1348 0.6072 + 7030TIP3 H143109 0.301 5.231 9.350 -0.1441 1.2431 1.2302 + 7030TIP3 H243110 0.436 5.251 9.416 0.0695 4.4083 0.0266 + 7031TIP3 OH243111 2.982 5.938 0.760 0.1998 -0.0514 -0.8938 + 7031TIP3 H143112 3.063 5.888 0.772 -0.6627 -1.4066 -0.4805 + 7031TIP3 H243113 2.914 5.885 0.803 -0.9918 0.8065 -1.6429 + 7032TIP3 OH243114 4.215 5.195 0.645 -0.3405 -0.1363 -0.4116 + 7032TIP3 H143115 4.275 5.261 0.609 -1.1021 0.3548 -0.8315 + 7032TIP3 H243116 4.179 5.236 0.724 -0.7084 -0.0977 -0.5949 + 7033TIP3 OH243117 3.544 0.549 7.326 0.3351 -0.0302 0.3073 + 7033TIP3 H143118 3.617 0.497 7.293 -0.1236 -1.6738 1.7177 + 7033TIP3 H243119 3.474 0.536 7.261 0.2620 -1.1372 0.5858 + 7034TIP3 OH243120 0.341 0.212 2.698 0.2976 0.7103 0.7709 + 7034TIP3 H143121 0.268 0.190 2.755 0.8087 0.1842 1.2336 + 7034TIP3 H243122 0.394 0.272 2.749 1.3148 -0.5810 1.2842 + 7035TIP3 OH243123 0.435 6.678 1.308 -0.4896 0.1686 -0.1866 + 7035TIP3 H143124 0.406 6.763 1.341 1.8119 0.9704 0.0074 + 7035TIP3 H243125 0.416 6.617 1.379 -0.0960 0.9669 0.6253 + 7036TIP3 OH243126 2.532 6.527 9.922 -0.1100 0.0298 -0.0204 + 7036TIP3 H143127 2.545 6.443 9.966 -2.0741 0.0580 0.7062 + 7036TIP3 H243128 2.619 6.550 9.888 1.0373 -1.0592 1.9521 + 7037TIP3 OH243129 5.222 2.447 2.736 0.1712 -0.5274 0.2760 + 7037TIP3 H143130 5.286 2.462 2.806 0.2761 -0.7186 0.2226 + 7037TIP3 H243131 5.144 2.494 2.765 0.5059 0.1604 0.0913 + 7038TIP3 OH243132 7.381 4.488 1.105 -0.5718 -0.4117 0.3038 + 7038TIP3 H143133 7.411 4.490 1.014 1.0134 -0.3300 0.8078 + 7038TIP3 H243134 7.309 4.425 1.105 -1.8461 0.9441 -1.3518 + 7039TIP3 OH243135 1.833 4.025 9.274 0.1829 0.1889 -0.2324 + 7039TIP3 H143136 1.873 3.960 9.216 2.1045 0.3624 0.8283 + 7039TIP3 H243137 1.852 4.109 9.234 -0.2413 0.2208 -0.3733 + 7040TIP3 OH243138 6.099 2.702 7.520 0.2581 -0.2153 0.7254 + 7040TIP3 H143139 6.112 2.610 7.500 1.3653 0.1046 -0.1043 + 7040TIP3 H243140 6.179 2.745 7.491 -0.3455 1.0486 0.8479 + 7041TIP3 OH243141 0.545 4.093 9.968 -0.3908 -0.1349 -0.3070 + 7041TIP3 H143142 0.459 4.119 10.001 -0.2194 0.4768 -0.3243 + 7041TIP3 H243143 0.543 3.997 9.968 -0.9066 -0.1287 0.1140 + 7042TIP3 OH243144 3.847 2.279 0.676 -0.5685 -0.3681 -0.0056 + 7042TIP3 H143145 3.892 2.212 0.625 -0.5787 -0.3667 -0.0167 + 7042TIP3 H243146 3.915 2.318 0.730 -0.9552 -1.9640 1.7513 + 7043TIP3 OH243147 3.703 0.695 9.203 0.2416 0.3518 0.0571 + 7043TIP3 H143148 3.658 0.738 9.276 -1.9161 -0.1784 -0.8977 + 7043TIP3 H243149 3.759 0.764 9.166 -2.3140 2.1196 -0.7703 + 7044TIP3 OH243150 6.715 7.542 9.213 0.7526 -0.8247 0.1041 + 7044TIP3 H143151 6.745 7.605 9.278 -2.1165 0.2114 0.5615 + 7044TIP3 H243152 6.673 7.473 9.265 -1.3613 -0.1054 -0.5728 + 7045TIP3 OH243153 6.734 3.825 1.028 -0.7049 -0.1920 0.3988 + 7045TIP3 H143154 6.771 3.894 0.973 0.5140 -0.8512 0.3495 + 7045TIP3 H243155 6.640 3.827 1.009 -1.1858 3.1057 2.2453 + 7046TIP3 OH243156 4.367 2.617 7.653 0.7764 -0.8638 0.0964 + 7046TIP3 H143157 4.279 2.650 7.670 1.1685 -0.7663 2.0801 + 7046TIP3 H243158 4.399 2.671 7.580 -0.9915 -1.3042 -1.0577 + 7047TIP3 OH243159 4.114 5.052 1.576 -0.3440 0.5410 0.2871 + 7047TIP3 H143160 4.046 4.991 1.547 -2.6593 3.1489 -0.2493 + 7047TIP3 H243161 4.164 5.071 1.496 1.4551 -1.7286 0.7720 + 7048TIP3 OH243162 0.930 6.076 0.783 -0.5868 0.7723 0.5573 + 7048TIP3 H143163 0.854 6.022 0.761 0.1001 0.2639 -0.7274 + 7048TIP3 H243164 0.914 6.106 0.872 -2.6577 1.3208 0.0567 + 7049TIP3 OH243165 7.220 1.618 8.917 0.0023 0.0856 -0.3255 + 7049TIP3 H143166 7.294 1.557 8.909 0.4289 0.7914 -2.1311 + 7049TIP3 H243167 7.186 1.627 8.828 -0.2253 2.2874 -0.0648 + 7050TIP3 OH243168 0.478 0.760 9.838 0.3592 0.3667 -0.5265 + 7050TIP3 H143169 0.540 0.809 9.783 1.9014 -0.6243 0.2366 + 7050TIP3 H243170 0.495 0.791 9.927 0.1868 -0.3355 -0.2374 + 7051TIP3 OH243171 0.474 1.058 8.833 -0.1453 -0.1026 -0.0037 + 7051TIP3 H143172 0.394 1.031 8.788 1.9195 -0.4428 -3.8139 + 7051TIP3 H243173 0.491 0.988 8.896 -3.5829 0.7755 2.2026 + 7052TIP3 OH243174 7.415 7.436 8.140 0.2923 -0.4675 0.3797 + 7052TIP3 H143175 7.327 7.471 8.129 0.9003 1.0946 0.1595 + 7052TIP3 H243176 7.455 7.443 8.054 1.2806 0.8203 0.9017 + 7053TIP3 OH243177 3.716 1.070 1.442 0.1971 -0.4669 0.1926 + 7053TIP3 H143178 3.680 1.124 1.372 -1.2929 -2.0987 -0.3710 + 7053TIP3 H243179 3.763 1.000 1.397 -1.6894 -2.1560 0.6980 + 7054TIP3 OH243180 3.510 7.307 0.286 -0.1684 0.3363 -0.4364 + 7054TIP3 H143181 3.447 7.278 0.352 -0.3225 1.1522 -0.2238 + 7054TIP3 H243182 3.457 7.332 0.210 -0.0787 0.6952 -0.3824 + 7055TIP3 OH243183 1.780 3.536 9.294 0.3146 -0.1344 0.0015 + 7055TIP3 H143184 1.755 3.561 9.383 0.2686 -1.4658 0.3739 + 7055TIP3 H243185 1.717 3.469 9.268 0.2069 0.3656 -1.1268 + 7056TIP3 OH243186 4.571 5.068 3.073 0.3091 -0.3540 0.6512 + 7056TIP3 H143187 4.627 5.004 3.118 0.8925 0.1462 0.6576 + 7056TIP3 H243188 4.519 5.107 3.143 0.2496 -0.5330 0.7061 + 7057TIP3 OH243189 1.632 2.206 0.726 -0.4117 0.4722 -0.4499 + 7057TIP3 H143190 1.717 2.224 0.767 -0.2227 -3.2265 1.1628 + 7057TIP3 H243191 1.643 2.232 0.635 2.0386 1.1986 -0.0185 + 7058TIP3 OH243192 5.251 5.582 2.420 0.0989 0.0943 0.6635 + 7058TIP3 H143193 5.243 5.640 2.496 0.6456 1.7751 -0.4949 + 7058TIP3 H243194 5.274 5.497 2.457 0.3507 0.8612 2.3828 + 7059TIP3 OH243195 7.247 2.228 8.421 -0.0902 0.4365 0.6090 + 7059TIP3 H143196 7.194 2.226 8.341 0.2395 -2.0583 0.3974 + 7059TIP3 H243197 7.202 2.170 8.482 -1.2573 3.5378 2.9829 + 7060TIP3 OH243198 4.209 0.397 1.632 -0.2032 0.4264 0.0928 + 7060TIP3 H143199 4.143 0.429 1.570 1.7142 -0.1174 -2.3995 + 7060TIP3 H243200 4.285 0.453 1.617 1.4211 -1.8109 -0.5383 + 7061TIP3 OH243201 5.251 1.951 9.301 -0.4195 0.6748 0.4400 + 7061TIP3 H143202 5.178 1.972 9.243 -0.6844 -0.1648 0.4563 + 7061TIP3 H243203 5.249 1.856 9.309 -0.6929 0.8037 2.2218 + 7062TIP3 OH243204 3.854 4.238 2.866 0.7620 0.8069 0.0422 + 7062TIP3 H143205 3.862 4.319 2.814 -0.8142 1.1089 0.2034 + 7062TIP3 H243206 3.929 4.239 2.925 0.3519 2.5868 0.5934 + 7063TIP3 OH243207 5.864 3.522 9.424 -0.6259 -0.3237 -0.8760 + 7063TIP3 H143208 5.936 3.479 9.378 0.6723 0.4728 0.3252 + 7063TIP3 H243209 5.854 3.473 9.506 0.6663 1.3514 0.3700 + 7064TIP3 OH243210 5.163 1.253 8.523 -0.7548 -0.1913 0.1412 + 7064TIP3 H143211 5.217 1.287 8.595 -0.4203 0.4999 -0.4246 + 7064TIP3 H243212 5.145 1.330 8.469 -0.6552 -0.7760 -0.7421 + 7065TIP3 OH243213 2.313 4.322 0.649 0.5711 0.3064 -0.1620 + 7065TIP3 H143214 2.286 4.350 0.737 -1.8343 -3.4240 0.5566 + 7065TIP3 H243215 2.238 4.343 0.594 0.8698 0.0131 -0.6853 + 7066TIP3 OH243216 4.586 7.181 8.303 0.4392 0.2846 -0.6200 + 7066TIP3 H143217 4.557 7.161 8.214 0.5306 -1.7679 -0.2461 + 7066TIP3 H243218 4.630 7.101 8.332 0.6291 0.9989 1.1865 + 7067TIP3 OH243219 3.519 2.768 8.943 -0.2226 0.1980 -0.1507 + 7067TIP3 H143220 3.499 2.795 8.854 -0.3543 1.6805 0.3072 + 7067TIP3 H243221 3.435 2.771 8.989 0.3734 3.4424 1.0003 + 7068TIP3 OH243222 7.433 4.871 0.864 -0.5995 0.1031 0.2873 + 7068TIP3 H143223 7.489 4.829 0.799 -0.7677 1.3799 -0.7084 + 7068TIP3 H243224 7.473 4.848 0.948 0.7316 0.0265 -0.3430 + 7069TIP3 OH243225 2.519 1.231 1.454 -0.2048 0.1002 -0.0867 + 7069TIP3 H143226 2.549 1.161 1.396 -1.8042 -0.1719 -0.6263 + 7069TIP3 H243227 2.469 1.289 1.398 -1.6339 -0.0702 0.9650 + 7070TIP3 OH243228 0.223 4.877 7.708 0.1383 -0.3143 -0.8478 + 7070TIP3 H143229 0.294 4.890 7.644 0.1009 -0.3266 -0.8919 + 7070TIP3 H243230 0.147 4.856 7.654 0.1226 -0.3905 -0.7954 + 7071TIP3 OH243231 5.586 0.589 9.979 -0.0761 0.0362 -0.4024 + 7071TIP3 H143232 5.649 0.534 9.932 1.3181 0.6714 0.6468 + 7071TIP3 H243233 5.506 0.536 9.983 0.9280 -1.5317 -0.2553 + 7072TIP3 OH243234 4.248 0.669 2.429 0.0227 0.2228 0.4376 + 7072TIP3 H143235 4.281 0.688 2.517 -0.8449 1.1735 0.5737 + 7072TIP3 H243236 4.159 0.636 2.444 -0.2874 0.8049 -0.1020 + 7073TIP3 OH243237 0.455 2.412 1.651 -0.2909 0.4816 0.0802 + 7073TIP3 H143238 0.367 2.392 1.685 -0.3611 0.8838 0.1391 + 7073TIP3 H243239 0.462 2.360 1.571 -0.6994 0.6739 -0.0840 + 7074TIP3 OH243240 7.517 4.449 2.931 0.4320 -0.0900 0.0548 + 7074TIP3 H143241 7.492 4.529 2.976 1.3566 0.7761 -0.9272 + 7074TIP3 H243242 7.605 4.429 2.963 0.4065 -0.4278 -0.0828 + 7075TIP3 OH243243 0.666 3.272 8.999 0.3350 0.1735 -0.0499 + 7075TIP3 H143244 0.598 3.315 9.051 -1.5196 -2.1644 -0.3173 + 7075TIP3 H243245 0.628 3.187 8.977 3.6384 -1.5927 0.3471 + 7076TIP3 OH243246 4.862 4.528 9.831 0.6150 0.0348 -0.2451 + 7076TIP3 H143247 4.944 4.483 9.814 0.5503 -0.4424 0.6240 + 7076TIP3 H243248 4.881 4.584 9.906 0.3240 0.4127 -0.4520 + 7077TIP3 OH243249 1.731 5.507 9.107 -0.4872 -0.4788 -0.5102 + 7077TIP3 H143250 1.684 5.493 9.189 0.9899 -1.0544 0.2917 + 7077TIP3 H243251 1.784 5.586 9.122 -1.5516 0.4865 -1.5870 + 7078TIP3 OH243252 3.730 5.326 7.469 0.4426 0.6202 -0.2843 + 7078TIP3 H143253 3.679 5.342 7.548 0.7823 1.8692 -0.3042 + 7078TIP3 H243254 3.796 5.396 7.467 1.6003 -0.4252 -0.7258 + 7079TIP3 OH243255 6.338 1.517 9.205 -0.7279 -0.2004 0.5678 + 7079TIP3 H143256 6.415 1.495 9.152 -0.3959 0.7921 0.6184 + 7079TIP3 H243257 6.286 1.437 9.206 -0.8871 -0.1592 -1.5043 + 7080TIP3 OH243258 6.469 4.199 1.118 0.2129 0.1535 0.6807 + 7080TIP3 H143259 6.387 4.244 1.095 1.1392 1.3366 -0.4476 + 7080TIP3 H243260 6.446 4.106 1.117 -1.2501 0.4894 0.9655 + 7081TIP3 OH243261 5.768 1.592 8.876 -0.2156 0.3237 -0.3145 + 7081TIP3 H143262 5.759 1.679 8.916 -1.7537 0.3097 -0.5575 + 7081TIP3 H243263 5.701 1.590 8.808 -1.1419 -1.5313 0.5639 + 7082TIP3 OH243264 2.495 6.454 7.146 0.9666 0.0902 0.4063 + 7082TIP3 H143265 2.416 6.507 7.150 -0.3353 -1.7165 -0.0590 + 7082TIP3 H243266 2.559 6.510 7.102 -0.6145 0.9776 -0.8897 + 7083TIP3 OH243267 1.679 0.751 2.486 0.3578 -0.3419 -0.4824 + 7083TIP3 H143268 1.676 0.846 2.496 -2.1837 -0.6219 3.0781 + 7083TIP3 H243269 1.619 0.734 2.412 -0.0505 0.7562 -0.4323 + 7084TIP3 OH243270 3.975 2.418 7.619 0.1762 -0.4765 -0.3968 + 7084TIP3 H143271 3.892 2.461 7.636 -0.9669 -2.1224 -1.5107 + 7084TIP3 H243272 3.985 2.421 7.523 2.5163 1.5991 -0.1986 + 7085TIP3 OH243273 1.112 7.381 8.475 0.3654 0.1997 -0.1865 + 7085TIP3 H143274 1.121 7.367 8.381 0.5782 -1.6302 0.0579 + 7085TIP3 H243275 1.202 7.397 8.506 0.3793 0.1711 -0.2117 + 7086TIP3 OH243276 4.109 1.407 1.787 -0.0937 0.3523 0.3954 + 7086TIP3 H143277 4.084 1.321 1.822 -1.0000 1.1007 1.6260 + 7086TIP3 H243278 4.035 1.432 1.731 1.2270 -0.7231 -2.0434 + 7087TIP3 OH243279 3.763 7.359 7.644 -0.4153 0.4414 0.0990 + 7087TIP3 H143280 3.780 7.373 7.551 -1.0393 1.9881 0.1884 + 7087TIP3 H243281 3.686 7.413 7.663 -2.0048 -1.9666 0.9139 + 7088TIP3 OH243282 4.483 5.756 2.423 0.0912 0.4935 0.1298 + 7088TIP3 H143283 4.420 5.811 2.470 -0.6489 0.7328 -1.0933 + 7088TIP3 H243284 4.461 5.667 2.449 1.2027 0.7308 2.0134 + 7089TIP3 OH243285 4.781 6.806 1.192 -0.3534 -0.4849 -0.8089 + 7089TIP3 H143286 4.734 6.730 1.227 1.4419 -0.4856 1.8309 + 7089TIP3 H243287 4.872 6.777 1.185 0.4368 1.4345 0.5280 + 7090TIP3 OH243288 4.315 5.422 8.786 0.0955 -0.4326 -0.4099 + 7090TIP3 H143289 4.273 5.410 8.872 -0.5784 1.6886 -0.3949 + 7090TIP3 H243290 4.302 5.338 8.741 0.3878 -1.5685 1.5004 + 7091TIP3 OH243291 5.837 0.042 2.274 -0.3592 -0.1474 -0.1494 + 7091TIP3 H143292 5.824 0.119 2.330 1.3010 -0.8584 1.3265 + 7091TIP3 H243293 5.922 0.056 2.233 0.7476 -1.8688 1.4052 + 7092TIP3 OH243294 6.927 5.967 0.388 -0.5910 0.1257 -0.0705 + 7092TIP3 H143295 7.021 5.963 0.405 -0.8381 2.2746 2.3747 + 7092TIP3 H243296 6.887 5.968 0.475 -2.7767 0.9626 -1.0143 + 7093TIP3 OH243297 5.591 4.833 7.384 0.4338 -0.1603 -0.3576 + 7093TIP3 H143298 5.522 4.811 7.445 1.1820 0.2997 0.6813 + 7093TIP3 H243299 5.591 4.761 7.320 -0.1349 -0.8209 0.3743 + 7094TIP3 OH243300 0.900 1.822 1.282 -0.2064 -0.9485 -0.1909 + 7094TIP3 H143301 0.869 1.904 1.322 -0.8686 -1.2236 -0.1306 + 7094TIP3 H243302 0.981 1.847 1.237 0.1847 -0.4891 0.7306 + 7095TIP3 OH243303 0.720 0.174 6.952 0.9288 0.7210 -0.0010 + 7095TIP3 H143304 0.752 0.226 6.879 0.5635 1.7831 0.5827 + 7095TIP3 H243305 0.631 0.204 6.966 0.8952 0.3153 0.7020 + 7096TIP3 OH243306 7.044 6.102 9.487 0.6644 0.5452 0.0679 + 7096TIP3 H143307 7.040 6.089 9.581 -1.8891 -0.4836 -0.1223 + 7096TIP3 H243308 7.034 6.014 9.449 -0.9461 1.2067 -1.1519 + 7097TIP3 OH243309 3.805 6.597 7.440 -0.2889 -0.0188 0.1154 + 7097TIP3 H143310 3.782 6.527 7.378 -1.2575 0.3929 -0.0010 + 7097TIP3 H243311 3.895 6.576 7.466 -0.9486 -2.0158 1.0320 + 7098TIP3 OH243312 5.876 7.230 7.777 0.4391 -0.1979 0.2148 + 7098TIP3 H143313 5.886 7.321 7.804 0.8354 -0.2755 0.3326 + 7098TIP3 H243314 5.861 7.235 7.683 0.4258 -0.0053 0.2266 + 7099TIP3 OH243315 3.646 1.459 7.538 -0.1330 1.2007 0.0741 + 7099TIP3 H143316 3.600 1.534 7.576 -1.9928 0.5580 -0.7548 + 7099TIP3 H243317 3.582 1.388 7.540 0.5325 0.4665 -1.8908 + 7100TIP3 OH243318 2.994 4.144 2.876 0.2346 -0.3830 0.1282 + 7100TIP3 H143319 3.035 4.096 2.805 1.7371 -0.4124 0.9749 + 7100TIP3 H243320 2.932 4.081 2.915 0.2446 -0.7353 -0.4159 + 7101TIP3 OH243321 5.286 1.887 0.892 0.3375 0.5048 -0.3390 + 7101TIP3 H143322 5.347 1.896 0.819 -0.0521 1.8922 -0.5272 + 7101TIP3 H243323 5.253 1.975 0.906 -1.2136 -0.1193 0.1234 + 7102TIP3 OH243324 7.262 4.236 1.790 -0.1724 -0.2976 -0.1239 + 7102TIP3 H143325 7.240 4.234 1.697 0.3286 2.1912 -0.3666 + 7102TIP3 H243326 7.259 4.329 1.813 -0.2762 -0.8500 2.3606 + 7103TIP3 OH243327 6.509 4.861 9.873 -0.0519 -0.4108 0.0107 + 7103TIP3 H143328 6.468 4.946 9.888 0.4101 -0.2319 0.2980 + 7103TIP3 H243329 6.559 4.872 9.792 -0.6435 -0.6581 -0.3922 + 7104TIP3 OH243330 1.476 5.653 8.254 -0.1303 -0.1506 0.5200 + 7104TIP3 H143331 1.390 5.674 8.217 0.9806 1.0813 -1.5164 + 7104TIP3 H243332 1.489 5.718 8.323 0.2214 1.4072 -0.9376 + 7105TIP3 OH243333 2.782 1.227 7.561 0.3094 0.7609 -0.5658 + 7105TIP3 H143334 2.731 1.301 7.593 -0.3270 -0.7042 2.1363 + 7105TIP3 H243335 2.730 1.150 7.586 1.9513 -0.6840 -1.3723 + 7106TIP3 OH243336 7.429 4.928 2.491 -0.0085 -0.3457 0.1054 + 7106TIP3 H143337 7.449 4.846 2.536 -2.4682 -0.5481 0.9861 + 7106TIP3 H243338 7.477 4.995 2.540 -0.1626 -0.9494 1.1097 + 7107TIP3 OH243339 3.059 4.717 7.870 0.1160 -0.0769 0.5670 + 7107TIP3 H143340 3.079 4.807 7.843 1.3018 -0.4312 0.1802 + 7107TIP3 H243341 3.022 4.677 7.792 -0.7522 0.1579 0.8436 + 7108TIP3 OH243342 7.419 3.189 1.828 -0.2896 -0.2239 -0.0209 + 7108TIP3 H143343 7.468 3.157 1.753 1.1465 0.3428 0.6319 + 7108TIP3 H243344 7.410 3.283 1.813 -0.0099 -0.1080 0.4809 + 7109TIP3 OH243345 6.871 7.153 1.169 0.3223 -0.4663 -0.5008 + 7109TIP3 H143346 6.826 7.093 1.230 0.7194 -2.3570 -1.9589 + 7109TIP3 H243347 6.936 7.097 1.125 1.1333 1.2099 -1.5124 + 7110TIP3 OH243348 0.179 6.786 9.204 0.3750 0.0725 -0.1387 + 7110TIP3 H143349 0.092 6.755 9.233 1.5582 -1.2127 2.4119 + 7110TIP3 H243350 0.191 6.868 9.251 0.5426 0.2508 -0.4956 + 7111TIP3 OH243351 2.848 1.051 8.108 -0.6034 0.1219 -0.2842 + 7111TIP3 H143352 2.895 1.049 8.024 -3.0962 1.0873 -1.8091 + 7111TIP3 H243353 2.794 0.972 8.106 0.6995 -0.8846 1.3726 + 7112TIP3 OH243354 4.692 3.753 8.290 -0.1300 0.1422 -0.3920 + 7112TIP3 H143355 4.630 3.773 8.221 -0.1072 1.5988 -0.0233 + 7112TIP3 H243356 4.764 3.814 8.276 -0.0917 0.4045 0.8656 + 7113TIP3 OH243357 0.969 6.946 0.573 0.5340 0.0483 -0.3141 + 7113TIP3 H143358 0.977 6.932 0.478 1.2081 -2.3039 0.0169 + 7113TIP3 H243359 0.912 6.875 0.603 -0.8772 1.6057 0.8994 + 7114TIP3 OH243360 2.975 6.804 8.861 -0.0371 -0.0841 0.3335 + 7114TIP3 H143361 3.034 6.773 8.929 -0.6560 1.2079 1.5242 + 7114TIP3 H243362 3.023 6.874 8.817 -0.9550 1.7484 2.0334 + 7115TIP3 OH243363 4.181 3.626 2.935 0.3057 -0.2441 0.0187 + 7115TIP3 H143364 4.096 3.668 2.921 0.3514 1.2705 3.2688 + 7115TIP3 H243365 4.170 3.537 2.902 -1.9111 0.4484 -1.3267 + 7116TIP3 OH243366 5.477 7.146 1.492 0.3789 0.2924 0.2538 + 7116TIP3 H143367 5.390 7.167 1.460 0.5152 1.0822 0.3807 + 7116TIP3 H243368 5.466 7.064 1.541 -0.3151 0.4772 0.4090 + 7117TIP3 OH243369 4.829 5.222 2.313 0.8004 0.0966 0.0824 + 7117TIP3 H143370 4.884 5.157 2.356 2.7346 1.7249 0.2336 + 7117TIP3 H243371 4.859 5.306 2.349 -0.1030 1.2310 -1.6680 + 7118TIP3 OH243372 1.178 2.787 7.547 0.0395 0.5434 -0.1846 + 7118TIP3 H143373 1.120 2.808 7.620 0.8236 0.4575 0.4748 + 7118TIP3 H243374 1.186 2.691 7.550 -1.2068 0.3661 -1.3927 + 7119TIP3 OH243375 3.285 1.577 7.399 0.3727 0.2425 0.2607 + 7119TIP3 H143376 3.342 1.624 7.460 -0.4561 0.7059 0.6979 + 7119TIP3 H243377 3.261 1.644 7.334 0.2537 0.0685 0.1261 + 7120TIP3 OH243378 0.235 7.028 9.340 0.2398 0.1861 -0.4096 + 7120TIP3 H143379 0.245 7.028 9.435 1.5637 1.1285 -0.5106 + 7120TIP3 H243380 0.273 7.111 9.312 -3.9337 1.9674 -1.4479 + 7121TIP3 OH243381 3.243 2.249 0.775 -0.0277 0.9431 0.1555 + 7121TIP3 H143382 3.188 2.238 0.698 -0.3943 0.0222 0.5410 + 7121TIP3 H243383 3.195 2.206 0.846 1.1974 0.0834 0.4936 + 7122TIP3 OH243384 1.412 0.652 1.206 -0.1501 0.4271 -0.0801 + 7122TIP3 H143385 1.386 0.733 1.251 1.0203 0.9284 -0.2596 + 7122TIP3 H243386 1.480 0.614 1.263 0.0378 0.1157 -0.5064 + 7123TIP3 OH243387 5.271 7.051 1.217 -0.3832 0.0890 0.4585 + 7123TIP3 H143388 5.178 7.074 1.223 -0.1924 1.7575 -1.8212 + 7123TIP3 H243389 5.309 7.119 1.163 1.6386 -2.0446 -1.0023 + 7124TIP3 OH243390 1.645 0.176 7.382 0.8527 -0.5894 -0.5562 + 7124TIP3 H143391 1.552 0.190 7.400 1.0709 0.0051 0.1442 + 7124TIP3 H243392 1.688 0.258 7.408 1.5154 -0.6610 -1.3560 + 7125TIP3 OH243393 4.113 2.713 7.629 -0.1997 -0.0153 -0.5496 + 7125TIP3 H143394 4.117 2.664 7.547 1.0688 -1.5902 0.3810 + 7125TIP3 H243395 4.026 2.695 7.664 0.2300 -1.6435 -0.2458 + 7126TIP3 OH243396 5.318 3.561 0.727 0.0897 0.6778 0.1875 + 7126TIP3 H143397 5.330 3.489 0.666 0.7030 -0.2701 1.3919 + 7126TIP3 H243398 5.229 3.591 0.712 -0.1579 -0.3050 -0.3597 + 7127TIP3 OH243399 4.910 6.428 8.943 0.0462 0.4073 -0.4294 + 7127TIP3 H143400 4.962 6.406 9.020 1.1157 2.6998 -0.4162 + 7127TIP3 H243401 4.975 6.456 8.878 -1.0635 2.0067 -0.8907 + 7128TIP3 OH243402 4.319 3.525 8.802 0.1384 0.4129 0.0028 + 7128TIP3 H143403 4.359 3.521 8.889 1.9629 -1.3810 -0.8419 + 7128TIP3 H243404 4.365 3.597 8.758 0.2229 0.3985 0.0672 + 7129TIP3 OH243405 5.995 5.021 0.216 -0.0993 -0.4382 0.4877 + 7129TIP3 H143406 6.042 4.969 0.281 2.4518 0.9701 -0.0935 + 7129TIP3 H243407 5.999 5.111 0.250 -0.2956 0.0598 -0.7439 + 7130TIP3 OH243408 2.826 2.734 9.654 0.0326 0.6165 0.1185 + 7130TIP3 H143409 2.798 2.818 9.691 -1.0196 1.6458 -2.7473 + 7130TIP3 H243410 2.747 2.698 9.614 1.0710 -0.3761 -1.1312 + 7131TIP3 OH243411 7.106 3.719 7.674 0.2307 -0.1868 -0.0331 + 7131TIP3 H143412 7.182 3.767 7.707 -0.2403 1.3291 -1.0080 + 7131TIP3 H243413 7.143 3.641 7.633 1.5700 1.5846 -2.4523 + 7132TIP3 OH243414 7.162 0.289 7.583 -0.3226 -0.0752 -0.6300 + 7132TIP3 H143415 7.156 0.285 7.488 1.3476 -0.3557 -0.7543 + 7132TIP3 H243416 7.254 0.307 7.601 -0.6326 0.1139 0.9343 + 7133TIP3 OH243417 5.591 3.717 1.761 -0.4654 -0.1527 -0.3187 + 7133TIP3 H143418 5.649 3.739 1.834 -0.8826 -0.3436 0.0774 + 7133TIP3 H243419 5.612 3.781 1.694 -1.5733 1.4486 0.7706 + 7134TIP3 OH243420 5.347 0.898 8.306 0.6896 0.5809 -0.0268 + 7134TIP3 H143421 5.274 0.944 8.349 0.0213 -0.1993 -0.3214 + 7134TIP3 H243422 5.395 0.968 8.261 -0.3807 0.9950 -0.5643 + 7135TIP3 OH243423 1.389 0.295 0.219 0.6277 0.1046 0.0786 + 7135TIP3 H143424 1.452 0.242 0.169 -0.1648 0.3472 -1.2327 + 7135TIP3 H243425 1.443 0.345 0.280 1.5299 -1.0428 0.2641 + 7136TIP3 OH243426 6.964 3.183 1.337 0.1609 0.0137 -0.3840 + 7136TIP3 H143427 7.045 3.229 1.317 0.4532 0.9836 2.5965 + 7136TIP3 H243428 6.907 3.250 1.376 0.1617 -1.7529 2.9919 + 7137TIP3 OH243429 5.663 5.398 9.049 -0.6284 -0.4953 0.4126 + 7137TIP3 H143430 5.593 5.462 9.067 -0.7972 -0.6646 0.3639 + 7137TIP3 H243431 5.714 5.395 9.130 0.4316 0.9960 -0.1505 + 7138TIP3 OH243432 5.480 3.560 2.442 0.2471 0.7184 0.2754 + 7138TIP3 H143433 5.434 3.502 2.383 2.4010 -2.1309 1.1532 + 7138TIP3 H243434 5.419 3.632 2.459 -1.6089 0.0293 -2.8118 + 7139TIP3 OH243435 1.345 0.115 8.588 0.0349 0.7832 -0.1160 + 7139TIP3 H143436 1.313 0.165 8.514 -0.0859 2.4722 1.0189 + 7139TIP3 H243437 1.297 0.150 8.663 0.2253 -0.8028 0.7902 + 7140TIP3 OH243438 0.009 5.219 8.868 -0.8621 0.0436 0.7311 + 7140TIP3 H143439 -0.005 5.135 8.913 -1.4901 -0.3001 -0.0703 + 7140TIP3 H243440 -0.079 5.247 8.842 -0.7724 1.5335 1.9831 + 7141TIP3 OH243441 6.526 2.637 2.588 0.2906 0.1952 0.0667 + 7141TIP3 H143442 6.546 2.702 2.656 0.4433 -0.4512 0.6594 + 7141TIP3 H243443 6.602 2.578 2.588 0.0585 -0.1111 -0.3043 + 7142TIP3 OH243444 3.880 4.702 2.498 0.4747 0.2263 -0.0835 + 7142TIP3 H143445 3.834 4.700 2.582 0.3549 -0.6606 -0.1628 + 7142TIP3 H243446 3.875 4.612 2.466 1.1734 0.3975 -0.6887 + 7143TIP3 OH243447 2.631 7.142 9.396 -0.0495 0.4565 0.0399 + 7143TIP3 H143448 2.561 7.205 9.410 -0.8187 0.1181 -2.0028 + 7143TIP3 H243449 2.587 7.061 9.369 1.0737 0.0819 -0.7892 + 7144TIP3 OH243450 1.233 6.722 8.990 -0.0788 0.4547 0.2711 + 7144TIP3 H143451 1.296 6.715 8.918 -1.6409 0.6528 -1.1675 + 7144TIP3 H243452 1.246 6.642 9.041 1.4399 0.5750 0.1246 + 7145TIP3 OH243453 5.865 5.694 0.186 0.1424 -0.1691 -0.4563 + 7145TIP3 H143454 5.948 5.647 0.197 1.1155 1.3177 -1.1750 + 7145TIP3 H243455 5.888 5.771 0.134 -1.2912 1.4268 1.1757 + 7146TIP3 OH243456 2.567 1.305 9.564 0.3433 -0.6346 -0.2895 + 7146TIP3 H143457 2.620 1.298 9.644 -0.4821 0.6015 0.4104 + 7146TIP3 H243458 2.491 1.251 9.581 -0.3765 0.5089 0.2605 + 7147TIP3 OH243459 2.148 6.610 6.621 -0.4404 -0.0867 0.3112 + 7147TIP3 H143460 2.076 6.627 6.682 0.8174 0.3456 1.7565 + 7147TIP3 H243461 2.114 6.546 6.560 -2.7727 1.7357 -0.4390 + 7148TIP3 OH243462 5.778 5.787 6.653 -0.3018 -0.0219 0.0421 + 7148TIP3 H143463 5.810 5.875 6.676 1.1650 -0.0861 -1.5241 + 7148TIP3 H243464 5.852 5.729 6.672 -1.3117 -0.9744 1.2060 + 7149TIP3 OH243465 5.997 0.813 1.943 0.2308 -0.2440 0.0482 + 7149TIP3 H143466 5.915 0.853 1.973 -0.5298 -0.6816 -1.3441 + 7149TIP3 H243467 6.035 0.774 2.021 -1.1279 -0.4266 0.6453 + 7150TIP3 OH243468 2.327 6.392 7.943 -0.2002 -0.3768 0.5886 + 7150TIP3 H143469 2.403 6.440 7.911 -0.1702 0.0868 1.3409 + 7150TIP3 H243470 2.256 6.456 7.944 -1.0255 -1.1407 -1.5100 + 7151TIP3 OH243471 0.739 0.434 1.992 -0.3962 -0.5712 0.0896 + 7151TIP3 H143472 0.677 0.453 1.922 -0.2032 0.8775 0.2887 + 7151TIP3 H243473 0.686 0.433 2.071 -0.3987 -0.8685 0.0860 + 7152TIP3 OH243474 6.568 6.005 0.189 0.2226 -0.2048 -0.7125 + 7152TIP3 H143475 6.560 5.918 0.228 -0.7486 0.1547 -0.0765 + 7152TIP3 H243476 6.481 6.023 0.152 -0.4974 1.6073 1.6056 + 7153TIP3 OH243477 1.688 4.897 0.090 0.3308 -0.2653 0.2588 + 7153TIP3 H143478 1.674 4.957 0.017 -0.6440 -0.9111 -0.1078 + 7153TIP3 H243479 1.781 4.906 0.111 0.7277 -0.3677 -1.3273 + 7154TIP3 OH243480 6.766 0.091 9.770 -0.2160 -0.3734 0.0392 + 7154TIP3 H143481 6.848 0.042 9.776 0.1759 0.0847 -1.1488 + 7154TIP3 H243482 6.711 0.038 9.712 -0.1138 0.1408 -0.5407 + 7155TIP3 OH243483 5.526 5.863 2.250 0.4657 0.4059 -0.3417 + 7155TIP3 H143484 5.598 5.828 2.302 -0.1850 -0.0847 0.2567 + 7155TIP3 H243485 5.568 5.900 2.172 1.2491 -1.0772 -0.6559 + 7156TIP3 OH243486 4.566 3.241 2.529 -0.0469 -0.7271 -0.0825 + 7156TIP3 H143487 4.617 3.169 2.491 -0.3240 -0.0251 -1.9018 + 7156TIP3 H243488 4.485 3.200 2.559 -0.2582 -1.1885 -1.2124 + 7157TIP3 OH243489 3.709 4.976 9.979 -0.0141 -0.1925 -0.5644 + 7157TIP3 H143490 3.747 5.046 10.032 -0.0884 -0.0578 -0.6881 + 7157TIP3 H243491 3.634 5.016 9.935 1.1564 0.2368 -2.2604 + 7158TIP3 OH243492 1.809 3.637 8.250 -0.5475 -0.2560 0.0084 + 7158TIP3 H143493 1.810 3.594 8.165 0.8417 1.5095 -0.9516 + 7158TIP3 H243494 1.759 3.717 8.235 1.5555 1.1879 0.1614 + 7159TIP3 OH243495 5.206 4.303 1.991 0.3289 0.0842 -0.1968 + 7159TIP3 H143496 5.158 4.380 2.022 0.3935 0.7837 -1.7183 + 7159TIP3 H243497 5.298 4.323 2.011 0.2566 -0.0082 0.2311 + 7160TIP3 OH243498 1.155 1.517 8.407 0.0157 -0.0171 0.3987 + 7160TIP3 H143499 1.139 1.436 8.358 4.0771 -0.8142 -0.0198 + 7160TIP3 H243500 1.207 1.489 8.482 -0.0251 2.0143 1.2297 + 7161TIP3 OH243501 1.266 5.658 9.363 -0.2184 0.0536 -0.0878 + 7161TIP3 H143502 1.199 5.715 9.327 -0.0249 0.5922 0.3831 + 7161TIP3 H243503 1.326 5.718 9.409 0.0657 -0.5118 0.2894 + 7162TIP3 OH243504 2.380 5.032 0.517 0.6588 0.3517 0.5733 + 7162TIP3 H143505 2.464 5.009 0.478 1.2995 1.1649 1.4495 + 7162TIP3 H243506 2.389 5.008 0.609 -0.1129 0.3388 0.6519 + 7163TIP3 OH243507 2.406 4.077 7.563 -0.2620 -0.4266 0.0641 + 7163TIP3 H143508 2.384 4.019 7.490 -0.4757 0.2847 -0.4556 + 7163TIP3 H243509 2.500 4.091 7.555 -0.4248 0.3744 -0.6462 + 7164TIP3 OH243510 3.784 7.323 3.368 -0.1019 0.5939 0.2504 + 7164TIP3 H143511 3.855 7.284 3.319 1.3808 2.0932 1.0804 + 7164TIP3 H243512 3.827 7.381 3.431 -2.0657 2.0012 0.4166 + 7165TIP3 OH243513 7.507 1.347 7.237 0.0854 -0.1834 -0.1562 + 7165TIP3 H143514 7.424 1.388 7.259 0.5523 0.8213 -0.2004 + 7165TIP3 H243515 7.510 1.348 7.141 0.8460 1.3102 -0.1565 + 7166TIP3 OH243516 6.820 2.008 0.675 0.5344 0.0224 -0.0910 + 7166TIP3 H143517 6.873 1.930 0.690 0.1560 -0.5093 -1.3717 + 7166TIP3 H243518 6.822 2.020 0.580 -0.5604 0.7678 -0.0343 + 7167TIP3 OH243519 1.822 0.524 2.435 0.0075 0.2468 -0.0989 + 7167TIP3 H143520 1.908 0.557 2.409 -0.1772 -0.0044 -1.0586 + 7167TIP3 H243521 1.767 0.602 2.439 0.0638 0.3009 -0.3627 + 7168TIP3 OH243522 1.604 4.891 0.520 -0.6560 0.2245 0.6861 + 7168TIP3 H143523 1.636 4.953 0.456 0.6413 -0.1124 0.9737 + 7168TIP3 H243524 1.669 4.894 0.591 -1.3430 -0.3827 1.3579 + 7169TIP3 OH243525 2.184 6.441 9.226 -0.1861 -0.6199 0.3046 + 7169TIP3 H143526 2.255 6.384 9.255 1.1290 0.4995 -0.5630 + 7169TIP3 H243527 2.210 6.470 9.138 -0.7974 1.2545 0.6823 + 7170TIP3 OH243528 2.645 4.397 2.711 0.1390 0.1425 0.2069 + 7170TIP3 H143529 2.575 4.452 2.746 -0.7583 -0.7607 -0.1362 + 7170TIP3 H243530 2.712 4.397 2.780 0.2240 1.7337 0.1712 + 7171TIP3 OH243531 2.225 6.134 7.677 0.1852 0.0696 0.3585 + 7171TIP3 H143532 2.308 6.087 7.669 -0.4257 -1.3057 1.7398 + 7171TIP3 H243533 2.222 6.164 7.767 -1.1941 -0.6701 0.5891 + 7172TIP3 OH243534 4.659 4.019 1.534 -0.1460 0.2713 0.7924 + 7172TIP3 H143535 4.658 3.984 1.445 -1.8271 1.5090 0.2806 + 7172TIP3 H243536 4.631 4.110 1.524 0.3606 0.6394 2.5134 + 7173TIP3 OH243537 4.071 2.797 2.393 0.4874 0.1593 0.7149 + 7173TIP3 H143538 4.127 2.719 2.391 -1.0226 -1.0182 -1.8307 + 7173TIP3 H243539 3.992 2.769 2.439 -1.5637 -1.1782 -3.1616 + 7174TIP3 OH243540 5.331 0.331 0.845 -0.0408 0.3565 -0.6221 + 7174TIP3 H143541 5.323 0.340 0.750 0.5492 1.7055 -0.5784 + 7174TIP3 H243542 5.368 0.244 0.858 -0.4878 0.0070 -1.5992 + 7175TIP3 OH243543 5.550 3.685 2.142 -0.3505 -0.0003 0.1725 + 7175TIP3 H143544 5.515 3.600 2.114 -0.3917 0.4793 -1.2921 + 7175TIP3 H243545 5.484 3.748 2.116 1.4108 0.9166 -2.5365 + 7176TIP3 OH243546 3.590 7.536 7.427 -0.3650 0.4383 -0.3885 + 7176TIP3 H143547 3.527 7.507 7.493 1.1140 0.8266 1.2766 + 7176TIP3 H243548 3.577 7.631 7.422 1.8109 0.9795 2.0206 + 7177TIP3 OH243549 4.782 2.784 7.678 0.3541 0.4418 -0.4399 + 7177TIP3 H143550 4.790 2.768 7.584 1.1545 1.1853 -0.5094 + 7177TIP3 H243551 4.754 2.875 7.684 -4.1119 -0.6846 -0.0646 + 7178TIP3 OH243552 2.006 7.326 2.472 0.6239 0.6086 -0.5078 + 7178TIP3 H143553 2.008 7.231 2.464 3.2602 0.4362 0.9214 + 7178TIP3 H243554 2.008 7.358 2.382 1.8118 -0.7357 -1.0018 + 7179TIP3 OH243555 5.385 2.764 0.956 -0.0173 -0.4203 -0.4335 + 7179TIP3 H143556 5.337 2.810 0.887 -1.1094 0.3775 0.8157 + 7179TIP3 H243557 5.472 2.805 0.956 -0.1736 -0.0826 -0.9963 + 7180TIP3 OH243558 7.289 3.839 0.107 -0.4575 0.3541 0.3549 + 7180TIP3 H143559 7.261 3.772 0.045 1.1127 0.4115 -0.4655 + 7180TIP3 H243560 7.326 3.791 0.181 -0.9675 0.3031 0.5786 + 7181TIP3 OH243561 2.643 0.479 9.752 -0.3798 0.0557 -0.2444 + 7181TIP3 H143562 2.601 0.488 9.667 -0.5012 0.0829 -0.1812 + 7181TIP3 H243563 2.691 0.561 9.765 -0.8640 0.3013 -0.0100 + 7182TIP3 OH243564 2.908 5.818 1.139 -0.1208 0.6070 0.3432 + 7182TIP3 H143565 2.982 5.865 1.175 -0.0457 0.7583 -0.0048 + 7182TIP3 H243566 2.852 5.886 1.101 0.8575 0.3030 -1.7566 + 7183TIP3 OH243567 5.802 5.432 0.420 -0.2808 0.2608 0.3424 + 7183TIP3 H143568 5.754 5.384 0.488 -1.8534 -0.4084 -1.1668 + 7183TIP3 H243569 5.735 5.478 0.371 1.1066 3.5157 1.2244 + 7184TIP3 OH243570 2.959 6.229 1.786 0.0110 -0.2160 0.3547 + 7184TIP3 H143571 2.939 6.288 1.859 -1.3164 -0.6975 0.4055 + 7184TIP3 H243572 2.903 6.259 1.715 0.5055 -0.4289 -0.1301 + 7185TIP3 OH243573 5.332 4.186 9.827 -0.0103 -0.3419 0.0551 + 7185TIP3 H143574 5.321 4.228 9.742 -0.2013 -0.6257 -0.0632 + 7185TIP3 H243575 5.280 4.106 9.821 0.0732 -0.4248 0.3971 + 7186TIP3 OH243576 7.106 6.080 2.333 -0.4900 -0.4774 0.1482 + 7186TIP3 H143577 7.112 6.045 2.421 -0.2840 -0.1512 0.2652 + 7186TIP3 H243578 7.013 6.075 2.311 -0.6521 0.1253 0.6697 + 7187TIP3 OH243579 6.617 5.605 3.077 0.2278 0.4407 0.0134 + 7187TIP3 H143580 6.543 5.547 3.059 -1.3827 2.0854 1.0154 + 7187TIP3 H243581 6.592 5.653 3.156 0.9559 3.2885 -1.3379 + 7188TIP3 OH243582 3.836 6.279 8.660 0.3719 -0.1653 -0.0878 + 7188TIP3 H143583 3.864 6.245 8.745 -0.7527 1.9533 1.1978 + 7188TIP3 H243584 3.918 6.300 8.615 0.9828 0.2272 1.1552 + 7189TIP3 OH243585 5.108 7.212 8.638 -0.2949 0.0313 0.1958 + 7189TIP3 H143586 5.024 7.234 8.597 0.0777 3.0594 0.8615 + 7189TIP3 H243587 5.173 7.240 8.574 0.2368 -0.5243 0.4873 + 7190TIP3 OH243588 5.163 2.733 2.884 0.0138 -0.1048 0.3341 + 7190TIP3 H143589 5.178 2.818 2.843 0.4099 -0.3463 -0.0383 + 7190TIP3 H243590 5.238 2.720 2.941 -0.6689 0.3463 1.3539 + 7191TIP3 OH243591 3.802 3.952 6.704 -0.0793 -0.5445 0.5530 + 7191TIP3 H143592 3.852 4.006 6.766 0.3688 0.7076 -0.8321 + 7191TIP3 H243593 3.717 3.939 6.747 -1.1372 3.3259 0.0431 + 7192TIP3 OH243594 0.012 4.448 7.937 0.5692 -0.2712 -0.1504 + 7192TIP3 H143595 -0.013 4.458 7.845 0.6116 -1.9210 -0.3709 + 7192TIP3 H243596 0.042 4.535 7.963 2.0474 -0.1095 -2.1526 + 7193TIP3 OH243597 1.015 4.012 2.367 -0.0340 -0.3532 -0.1361 + 7193TIP3 H143598 1.064 3.938 2.400 2.4999 0.2581 -2.2165 + 7193TIP3 H243599 0.968 3.978 2.290 -1.6408 -0.5209 0.8585 + 7194TIP3 OH243600 7.512 1.635 8.459 0.1504 0.4497 0.2486 + 7194TIP3 H143601 7.517 1.728 8.481 -0.3523 0.7180 -0.7289 + 7194TIP3 H243602 7.432 1.627 8.407 0.9085 -0.2854 -0.8385 + 7195TIP3 OH243603 6.558 1.178 2.395 0.3373 0.9481 0.6319 + 7195TIP3 H143604 6.562 1.156 2.302 0.7055 -0.0839 0.8867 + 7195TIP3 H243605 6.561 1.094 2.440 -1.9302 1.2947 1.5402 + 7196TIP3 OH243606 3.415 3.446 1.631 0.6192 0.4544 -0.6121 + 7196TIP3 H143607 3.452 3.416 1.548 0.3682 1.3263 -1.0382 + 7196TIP3 H243608 3.463 3.526 1.652 0.6998 0.2298 0.1005 + 7197TIP3 OH243609 0.537 5.325 0.301 -0.3986 -0.4132 0.0239 + 7197TIP3 H143610 0.527 5.373 0.383 2.1277 0.9045 -0.3309 + 7197TIP3 H243611 0.542 5.233 0.328 -5.3825 -0.7532 0.7053 + 7198TIP3 OH243612 0.207 5.985 7.785 0.1050 1.1148 0.1442 + 7198TIP3 H143613 0.216 6.034 7.703 -0.1198 1.7690 0.4977 + 7198TIP3 H243614 0.133 5.926 7.770 -1.6480 3.0428 0.7117 + 7199TIP3 OH243615 5.118 5.388 6.758 -0.1794 -0.0553 0.0100 + 7199TIP3 H143616 5.104 5.447 6.684 -1.5935 -1.6948 -1.0918 + 7199TIP3 H243617 5.118 5.300 6.719 -2.7653 -1.1179 2.0873 + 7200TIP3 OH243618 3.110 5.261 2.115 -0.0065 -0.2795 0.4525 + 7200TIP3 H143619 3.181 5.214 2.073 0.9472 1.5615 -0.0771 + 7200TIP3 H243620 3.131 5.258 2.208 1.9957 2.0293 0.1721 + 7201TIP3 OH243621 7.325 6.177 7.889 -0.2413 -0.7646 -0.6028 + 7201TIP3 H143622 7.230 6.192 7.884 -0.3804 -0.9318 1.0337 + 7201TIP3 H243623 7.346 6.189 7.982 1.4885 0.0710 -1.0591 + 7202TIP3 OH243624 1.924 7.225 7.126 -0.4910 0.2629 -0.5980 + 7202TIP3 H143625 1.878 7.164 7.183 -1.5645 -0.1313 -1.8458 + 7202TIP3 H243626 1.855 7.275 7.082 0.2699 0.1639 -1.9763 + 7203TIP3 OH243627 7.261 1.160 6.912 0.3645 -0.3000 0.2506 + 7203TIP3 H143628 7.303 1.225 6.856 -0.9227 0.3888 0.0589 + 7203TIP3 H243629 7.227 1.094 6.851 0.3550 -0.3779 0.3392 + 7204TIP3 OH243630 2.169 4.831 8.879 0.1276 0.2323 -0.2600 + 7204TIP3 H143631 2.142 4.898 8.941 0.8565 -1.0134 1.4874 + 7204TIP3 H243632 2.180 4.877 8.796 -1.4500 1.8463 0.3727 + 7205TIP3 OH243633 2.418 4.211 6.893 -0.4173 0.4986 -0.0847 + 7205TIP3 H143634 2.425 4.153 6.817 0.1923 -2.5486 2.1000 + 7205TIP3 H243635 2.500 4.259 6.895 -0.0902 -0.0115 -0.8904 + 7206TIP3 OH243636 0.422 3.316 1.152 0.2530 0.0478 0.4940 + 7206TIP3 H143637 0.381 3.289 1.234 -2.8500 0.6282 -0.6913 + 7206TIP3 H243638 0.495 3.255 1.140 0.1284 -0.7308 3.1039 + 7207TIP3 OH243639 1.205 5.179 2.258 0.0480 0.0154 0.3262 + 7207TIP3 H143640 1.172 5.159 2.345 -0.5127 0.5514 0.2419 + 7207TIP3 H243641 1.203 5.274 2.253 1.4054 0.0682 0.2323 + 7208TIP3 OH243642 5.650 2.775 2.149 0.1239 -0.3060 0.1631 + 7208TIP3 H143643 5.566 2.792 2.107 -0.7523 0.9179 2.2507 + 7208TIP3 H243644 5.637 2.692 2.195 0.5592 -0.8365 -0.6440 + 7209TIP3 OH243645 6.406 2.223 1.322 0.1728 0.4771 0.0435 + 7209TIP3 H143646 6.491 2.180 1.316 0.2678 0.8397 -2.2180 + 7209TIP3 H243647 6.351 2.177 1.259 -0.3542 2.1959 -0.8275 + 7210TIP3 OH243648 3.224 4.882 6.964 -0.3138 -0.4914 -0.2486 + 7210TIP3 H143649 3.182 4.952 6.914 1.9979 2.8864 2.0764 + 7210TIP3 H243650 3.300 4.923 7.004 1.2109 -4.4143 1.4135 + 7211TIP3 OH243651 1.701 5.715 1.344 0.2504 -0.4130 0.3687 + 7211TIP3 H143652 1.692 5.730 1.250 -0.2059 -1.3092 0.2543 + 7211TIP3 H243653 1.794 5.695 1.356 0.4896 0.6049 0.2539 + 7212TIP3 OH243654 2.550 6.580 6.753 0.2480 -0.7973 0.0847 + 7212TIP3 H143655 2.543 6.661 6.803 -0.2587 -3.2128 4.3368 + 7212TIP3 H243656 2.643 6.573 6.732 0.5334 0.1431 0.9739 + 7213TIP3 OH243657 1.155 1.785 8.754 0.8139 -0.4057 0.0823 + 7213TIP3 H143658 1.075 1.733 8.746 1.5105 -1.3355 -1.0742 + 7213TIP3 H243659 1.205 1.741 8.823 1.0812 -0.8617 -0.3944 + 7214TIP3 OH243660 3.390 3.946 9.420 -0.2737 -0.0156 -0.0472 + 7214TIP3 H143661 3.448 4.015 9.451 -0.2228 0.1187 -0.4295 + 7214TIP3 H243662 3.316 3.993 9.381 0.4917 -0.1328 -1.7182 + 7215TIP3 OH243663 3.315 1.332 1.897 0.3160 -0.1183 0.2228 + 7215TIP3 H143664 3.395 1.357 1.943 0.9155 -0.3737 -0.6567 + 7215TIP3 H243665 3.334 1.245 1.861 0.3362 0.5727 -1.5329 + 7216TIP3 OH243666 5.128 3.220 3.066 -0.6366 -0.1052 -0.1026 + 7216TIP3 H143667 5.117 3.310 3.097 -0.8188 -0.3424 0.5481 + 7216TIP3 H243668 5.194 3.226 2.998 -1.0116 0.5961 -0.4213 + 7217TIP3 OH243669 1.673 5.693 9.901 0.0714 -0.0555 0.5191 + 7217TIP3 H143670 1.751 5.742 9.927 0.4921 -0.5616 0.2486 + 7217TIP3 H243671 1.600 5.743 9.936 0.4584 1.0465 -0.1903 + 7218TIP3 OH243672 0.019 0.672 8.021 -0.5715 -0.7124 -0.0122 + 7218TIP3 H143673 0.008 0.585 7.982 -2.5256 -0.8443 0.7165 + 7218TIP3 H243674 0.082 0.658 8.092 -0.4677 -1.4240 -0.2351 + 7219TIP3 OH243675 3.059 1.182 2.097 -0.2075 0.4359 -0.2887 + 7219TIP3 H143676 3.112 1.252 2.057 -1.2824 1.5141 0.0966 + 7219TIP3 H243677 3.044 1.212 2.187 0.4883 -0.9950 0.3425 + 7220TIP3 OH243678 6.996 0.559 7.871 0.0202 -0.2745 0.2234 + 7220TIP3 H143679 7.015 0.530 7.782 0.4082 -0.0375 0.2280 + 7220TIP3 H243680 6.981 0.477 7.919 -0.7274 -0.3814 -0.1711 + 7221TIP3 OH243681 4.981 4.560 1.831 -0.0285 -0.2448 0.0314 + 7221TIP3 H143682 5.048 4.545 1.898 0.5778 1.7415 -0.0371 + 7221TIP3 H243683 4.915 4.614 1.875 -0.8252 -0.8907 -0.3418 + 7222TIP3 OH243684 5.568 2.092 8.022 0.0955 0.3939 -0.4049 + 7222TIP3 H143685 5.610 2.007 8.006 -0.6231 -0.1869 0.6731 + 7222TIP3 H243686 5.638 2.147 8.057 0.4921 0.1430 -0.7923 + 7223TIP3 OH243687 6.263 3.075 8.436 0.1730 -0.3919 -0.1166 + 7223TIP3 H143688 6.317 3.076 8.515 0.0386 0.5550 -0.0284 + 7223TIP3 H243689 6.312 3.020 8.374 0.6319 -0.5472 0.3803 + 7224TIP3 OH243690 0.923 1.667 8.978 -0.4300 0.5437 0.6506 + 7224TIP3 H143691 0.949 1.597 9.037 -1.3498 -1.2677 -0.9698 + 7224TIP3 H243692 0.954 1.639 8.892 -1.4601 1.7601 -0.1571 + 7225TIP3 OH243693 6.828 0.847 9.733 0.5683 -0.4193 -0.2130 + 7225TIP3 H143694 6.905 0.829 9.787 -0.1015 -1.1918 0.5195 + 7225TIP3 H243695 6.784 0.920 9.777 0.3994 -0.5809 -0.1123 + 7226TIP3 OH243696 6.313 0.606 2.351 -0.7760 0.0180 0.0466 + 7226TIP3 H143697 6.387 0.635 2.403 -0.5535 0.9616 -0.7587 + 7226TIP3 H243698 6.314 0.511 2.357 0.5211 0.0236 0.0302 + 7227TIP3 OH243699 4.931 7.167 1.956 0.5179 0.7058 -0.1164 + 7227TIP3 H143700 4.914 7.254 1.994 -0.7427 -0.3804 1.9603 + 7227TIP3 H243701 4.913 7.106 2.027 2.5231 -1.2380 -1.1668 + 7228TIP3 OH243702 3.727 3.584 1.618 -0.0610 0.1977 0.2476 + 7228TIP3 H143703 3.670 3.621 1.550 -0.3121 0.9213 0.8426 + 7228TIP3 H243704 3.733 3.491 1.596 1.2390 0.7022 -1.7549 + 7229TIP3 OH243705 1.131 1.482 0.899 -0.2359 -0.0776 -0.2830 + 7229TIP3 H143706 1.112 1.560 0.846 -0.8391 -0.8447 -1.2189 + 7229TIP3 H243707 1.224 1.491 0.921 -0.8072 2.1510 1.7441 + 7230TIP3 OH243708 7.421 5.010 2.161 -0.3450 -0.2765 -0.5617 + 7230TIP3 H143709 7.422 5.050 2.074 0.2533 0.5962 -0.1667 + 7230TIP3 H243710 7.328 4.998 2.180 -0.5805 1.4645 -0.4734 + 7231TIP3 OH243711 6.733 6.756 1.742 0.2182 0.0805 0.1227 + 7231TIP3 H143712 6.682 6.827 1.705 1.3038 1.3510 0.9951 + 7231TIP3 H243713 6.686 6.731 1.821 0.7624 1.0591 0.7748 + 7232TIP3 OH243714 6.163 7.456 1.201 -0.0059 -0.3234 0.2331 + 7232TIP3 H143715 6.138 7.465 1.110 1.0871 1.6065 0.0594 + 7232TIP3 H243716 6.244 7.406 1.199 -0.2963 -0.7898 0.1949 + 7233TIP3 OH243717 4.373 6.472 9.086 0.6595 -0.0518 -0.3588 + 7233TIP3 H143718 4.321 6.534 9.036 0.1665 -0.7866 -0.7744 + 7233TIP3 H243719 4.460 6.475 9.046 -0.0467 -1.5629 -2.1392 + 7234TIP3 OH243720 0.309 0.302 6.446 0.1403 -0.3415 0.3543 + 7234TIP3 H143721 0.385 0.299 6.388 -1.2022 -3.2909 -1.5188 + 7234TIP3 H243722 0.249 0.364 6.404 0.8887 0.9204 1.0849 + 7235TIP3 OH243723 0.830 2.686 8.740 -0.6977 -0.1294 -0.3490 + 7235TIP3 H143724 0.861 2.641 8.661 -1.8421 -2.1261 0.2636 + 7235TIP3 H243725 0.833 2.619 8.808 -0.6221 1.2964 1.1003 + 7236TIP3 OH243726 3.291 3.213 7.996 -0.2279 -0.3278 0.0240 + 7236TIP3 H143727 3.258 3.185 7.910 -1.6441 0.1722 0.3758 + 7236TIP3 H243728 3.333 3.135 8.031 -2.6474 -1.6102 0.2904 + 7237TIP3 OH243729 4.177 5.227 7.847 -0.3972 -0.2244 -0.2898 + 7237TIP3 H143730 4.185 5.224 7.751 3.0988 0.9772 -0.1994 + 7237TIP3 H243731 4.266 5.246 7.877 -1.6076 0.6407 3.1699 + 7238TIP3 OH243732 6.878 1.902 0.005 -0.5123 0.4487 -0.3482 + 7238TIP3 H143733 6.897 1.846 -0.070 0.7142 1.4328 -0.8215 + 7238TIP3 H243734 6.945 1.877 0.070 1.5142 2.7764 -1.3801 + 7239TIP3 OH243735 2.082 6.479 8.157 0.4891 0.6321 0.0174 + 7239TIP3 H143736 2.172 6.450 8.169 0.6774 1.4705 0.7841 + 7239TIP3 H243737 2.028 6.413 8.199 0.6196 -0.6477 -1.7160 + 7240TIP3 OH243738 2.473 4.181 7.839 0.5078 0.0873 -0.6101 + 7240TIP3 H143739 2.462 4.237 7.763 -0.6183 0.0569 -0.4808 + 7240TIP3 H243740 2.417 4.106 7.823 0.5217 -0.0849 0.0936 + 7241TIP3 OH243741 7.355 4.592 6.998 0.0167 0.1574 -0.3445 + 7241TIP3 H143742 7.281 4.564 7.051 -0.6347 1.4047 -0.5641 + 7241TIP3 H243743 7.316 4.617 6.914 0.9020 -0.7794 -1.0642 + 7242TIP3 OH243744 3.133 0.092 8.981 0.1204 0.4305 0.3886 + 7242TIP3 H143745 3.199 0.052 9.037 1.0634 1.5718 0.1553 + 7242TIP3 H243746 3.125 0.032 8.906 0.7423 0.1674 0.5269 + 7243TIP3 OH243747 5.891 6.616 0.629 -0.1463 0.0045 -0.2996 + 7243TIP3 H143748 5.816 6.659 0.588 0.2982 0.1143 -1.0119 + 7243TIP3 H243749 5.855 6.535 0.666 -0.4319 -0.4626 -1.5542 + 7244TIP3 OH243750 2.870 0.282 8.096 -0.1375 -0.0613 0.2302 + 7244TIP3 H143751 2.780 0.269 8.066 0.1769 0.3193 -0.9383 + 7244TIP3 H243752 2.924 0.238 8.030 0.5288 -0.3945 0.9893 + 7245TIP3 OH243753 2.640 4.287 9.738 -0.2874 0.3680 -0.2008 + 7245TIP3 H143754 2.710 4.256 9.681 -1.2535 -1.1534 -0.6101 + 7245TIP3 H243755 2.580 4.334 9.680 -1.4182 -1.4254 -0.5611 + 7246TIP3 OH243756 4.761 4.774 8.739 -0.3171 -0.5696 0.0673 + 7246TIP3 H143757 4.708 4.812 8.809 2.0118 1.8398 0.6764 + 7246TIP3 H243758 4.785 4.687 8.771 -0.7380 -0.1908 1.4765 + 7247TIP3 OH243759 7.415 4.142 1.981 -0.5935 -0.1239 0.6895 + 7247TIP3 H143760 7.501 4.126 1.942 -1.0231 -2.4485 0.6070 + 7247TIP3 H243761 7.381 4.217 1.931 1.0534 0.3700 0.2295 + 7248TIP3 OH243762 1.191 5.935 9.040 -0.7487 -0.0555 0.3297 + 7248TIP3 H143763 1.251 5.924 8.966 0.1466 0.8755 0.8882 + 7248TIP3 H243764 1.105 5.915 9.005 -0.6560 2.3958 -1.5653 + 7249TIP3 OH243765 2.739 3.874 7.725 0.5441 -0.7348 0.2319 + 7249TIP3 H143766 2.674 3.807 7.746 0.8899 -0.9257 0.7038 + 7249TIP3 H243767 2.768 3.906 7.810 -1.4600 1.8399 0.0680 + 7250TIP3 OH243768 1.247 1.537 2.661 0.4282 -0.1395 -0.3275 + 7250TIP3 H143769 1.273 1.586 2.583 1.1523 -0.5487 -0.3609 + 7250TIP3 H243770 1.310 1.564 2.728 -0.5905 0.7034 0.3176 + 7251TIP3 OH243771 3.579 1.018 8.777 -0.3293 -0.2629 -0.1703 + 7251TIP3 H143772 3.521 1.093 8.787 0.0776 -0.0803 0.9340 + 7251TIP3 H243773 3.555 0.980 8.693 -2.0516 -0.1901 0.2588 + 7252TIP3 OH243774 0.940 2.282 0.567 0.0593 0.0082 -0.4047 + 7252TIP3 H143775 0.958 2.226 0.491 -1.4173 0.8015 -1.3772 + 7252TIP3 H243776 0.922 2.368 0.530 1.1793 0.8782 1.0009 + 7253TIP3 OH243777 5.224 2.625 1.913 -0.2448 -0.0219 -0.1853 + 7253TIP3 H143778 5.263 2.538 1.924 -0.4838 0.1543 2.8738 + 7253TIP3 H243779 5.130 2.610 1.917 -0.2766 0.4433 1.5823 + 7254TIP3 OH243780 1.227 6.179 9.660 -0.3079 -0.3678 0.1277 + 7254TIP3 H143781 1.287 6.210 9.728 0.2566 -2.6553 0.7534 + 7254TIP3 H243782 1.182 6.258 9.630 2.4622 1.3642 0.1499 + 7255TIP3 OH243783 7.497 3.809 8.092 -0.1698 0.3747 -0.0789 + 7255TIP3 H143784 7.573 3.853 8.131 -0.4927 0.5046 0.4123 + 7255TIP3 H243785 7.465 3.871 8.026 -1.9399 1.9292 2.0824 + 7256TIP3 OH243786 1.363 5.296 2.613 -0.2878 -0.0521 -0.5565 + 7256TIP3 H143787 1.302 5.222 2.606 -0.1864 -0.1862 -0.0604 + 7256TIP3 H243788 1.449 5.258 2.596 -0.3480 0.1676 -1.4161 + 7257TIP3 OH243789 0.561 7.197 2.810 0.4415 0.2653 0.7450 + 7257TIP3 H143790 0.594 7.174 2.897 2.2385 0.9110 0.2761 + 7257TIP3 H243791 0.625 7.260 2.776 -1.6675 2.1571 0.0336 + 7258TIP3 OH243792 0.638 2.496 7.643 0.3338 -0.6624 -0.0597 + 7258TIP3 H143793 0.594 2.546 7.712 1.0577 1.3116 -0.9493 + 7258TIP3 H243794 0.593 2.522 7.562 1.3884 -0.6537 -0.6636 + 7259TIP3 OH243795 3.105 6.705 2.849 0.3467 0.3548 0.3074 + 7259TIP3 H143796 3.174 6.643 2.824 -1.3211 -0.9946 -1.1925 + 7259TIP3 H243797 3.031 6.649 2.872 -0.9737 1.7990 -0.3379 + 7260TIP3 OH243798 4.220 6.103 8.941 0.1554 -0.6365 -0.1432 + 7260TIP3 H143799 4.224 6.061 9.027 1.7666 1.3110 0.8316 + 7260TIP3 H243800 4.282 6.054 8.887 0.3117 -0.9087 0.2743 + 7261TIP3 OH243801 2.096 5.030 9.523 0.4187 -0.1386 -0.0222 + 7261TIP3 H143802 2.008 5.066 9.511 0.9050 0.6254 -1.6547 + 7261TIP3 H243803 2.141 5.049 9.440 1.9517 -0.9997 0.5687 + 7262TIP3 OH243804 3.337 4.387 1.086 -0.3054 0.4256 0.2064 + 7262TIP3 H143805 3.378 4.367 1.170 -0.9360 2.2905 1.0059 + 7262TIP3 H243806 3.347 4.307 1.035 0.1631 -0.7352 2.0226 + 7263TIP3 OH243807 1.628 5.731 0.290 0.6700 0.0339 -0.3822 + 7263TIP3 H143808 1.585 5.770 0.214 -0.0363 1.4384 0.6829 + 7263TIP3 H243809 1.558 5.719 0.354 1.5884 0.9910 0.8633 + 7264TIP3 OH243810 2.382 4.806 2.641 -0.1944 -0.2523 0.0149 + 7264TIP3 H143811 2.372 4.760 2.725 -0.3968 1.8548 1.2220 + 7264TIP3 H243812 2.295 4.807 2.603 -0.4698 0.2428 0.6309 + 7265TIP3 OH243813 3.582 6.392 8.665 0.1463 -0.5708 -0.1587 + 7265TIP3 H143814 3.553 6.400 8.574 -0.9539 0.0978 0.2322 + 7265TIP3 H243815 3.669 6.353 8.659 1.3870 2.1396 -1.6837 + 7266TIP3 OH243816 2.800 0.948 9.972 -0.4910 0.0919 0.7303 + 7266TIP3 H143817 2.853 0.993 9.906 -1.9510 -2.0263 -2.0844 + 7266TIP3 H243818 2.859 0.937 10.047 1.8825 0.9085 -0.9075 + 7267TIP3 OH243819 4.912 0.360 6.743 -0.3669 -0.1536 0.5791 + 7267TIP3 H143820 4.871 0.274 6.737 0.1013 -0.3514 0.0109 + 7267TIP3 H243821 4.866 0.414 6.678 1.0408 -0.7259 -0.9829 + 7268TIP3 OH243822 6.652 3.557 1.685 -0.4224 0.0658 0.4924 + 7268TIP3 H143823 6.613 3.470 1.673 1.2390 -0.6702 0.0813 + 7268TIP3 H243824 6.584 3.618 1.660 -0.6303 -1.1895 -2.3306 + 7269TIP3 OH243825 3.900 2.399 8.664 0.2847 -0.3760 -0.8142 + 7269TIP3 H143826 3.807 2.421 8.673 -0.5245 -1.9001 -3.9289 + 7269TIP3 H243827 3.900 2.311 8.627 3.0579 -0.8985 0.1866 + 7270TIP3 OH243828 7.017 4.264 9.463 -0.5389 -0.2180 0.0112 + 7270TIP3 H143829 7.056 4.208 9.530 1.2246 -0.1649 -0.9277 + 7270TIP3 H243830 7.042 4.224 9.380 -1.1257 0.7418 -0.6506 + 7271TIP3 OH243831 3.993 1.812 6.926 -0.6126 0.1942 -0.1381 + 7271TIP3 H143832 3.968 1.897 6.960 1.2312 0.4241 0.7870 + 7271TIP3 H243833 4.086 1.803 6.949 -0.3271 -1.3607 -1.6525 + 7272TIP3 OH243834 1.056 2.262 7.919 -0.3369 0.3769 -0.1419 + 7272TIP3 H143835 1.095 2.226 7.839 -0.9491 1.8191 -1.1255 + 7272TIP3 H243836 1.130 2.304 7.963 -0.0220 -0.3028 -0.0044 + 7273TIP3 OH243837 2.499 1.712 1.904 0.7123 0.2356 0.3653 + 7273TIP3 H143838 2.549 1.632 1.921 -1.7655 -1.3245 0.7190 + 7273TIP3 H243839 2.500 1.760 1.987 0.9635 -0.1527 0.5876 + 7274TIP3 OH243840 2.876 5.715 1.989 -0.2288 -0.6867 -0.1031 + 7274TIP3 H143841 2.914 5.627 1.996 -2.3131 -2.0455 -3.4518 + 7274TIP3 H243842 2.785 5.705 2.017 -0.9465 -0.0771 -1.9999 + 7275TIP3 OH243843 2.591 5.037 9.872 0.6835 0.4126 0.6911 + 7275TIP3 H143844 2.676 5.035 9.828 0.7855 0.0362 0.9048 + 7275TIP3 H243845 2.599 4.974 9.943 0.1336 0.1722 0.5453 + 7276TIP3 OH243846 3.299 2.912 0.959 0.0400 -0.2344 -0.0039 + 7276TIP3 H143847 3.273 2.890 0.869 -1.1429 0.0788 0.2370 + 7276TIP3 H243848 3.249 2.851 1.013 -0.8944 0.9586 0.5264 + 7277TIP3 OH243849 1.645 3.833 2.237 -0.2165 -0.7199 0.2713 + 7277TIP3 H143850 1.699 3.791 2.304 0.6541 0.3648 0.2859 + 7277TIP3 H243851 1.706 3.888 2.188 -0.9713 -0.9453 -0.9669 + 7278TIP3 OH243852 5.822 6.961 7.790 -0.3948 -0.0023 0.0833 + 7278TIP3 H143853 5.866 7.046 7.794 -1.0582 0.3150 1.4622 + 7278TIP3 H243854 5.778 6.953 7.875 -3.2018 -0.1529 -1.2503 + 7279TIP3 OH243855 5.265 2.705 7.413 0.4237 -0.6200 0.1287 + 7279TIP3 H143856 5.205 2.651 7.466 -0.8141 1.4005 0.9014 + 7279TIP3 H243857 5.221 2.713 7.329 0.7887 -1.0929 -0.1123 + 7280TIP3 OH243858 3.676 5.656 0.054 0.2977 -0.2020 -0.1056 + 7280TIP3 H143859 3.628 5.578 0.083 1.3373 -0.8190 -0.0139 + 7280TIP3 H243860 3.617 5.729 0.074 -0.1217 -0.8421 1.0795 + 7281TIP3 OH243861 5.332 6.450 9.436 0.4495 0.3491 -0.1896 + 7281TIP3 H143862 5.285 6.497 9.505 0.0822 1.5062 -1.1973 + 7281TIP3 H243863 5.291 6.364 9.434 -0.1137 0.5902 0.4509 + 7282TIP3 OH243864 1.884 2.261 0.848 -0.0500 -0.4030 -0.0933 + 7282TIP3 H143865 1.972 2.246 0.883 0.3350 1.9513 0.0716 + 7282TIP3 H243866 1.831 2.283 0.925 0.2263 2.2992 -0.5950 + 7283TIP3 OH243867 7.531 6.308 7.289 -0.7334 0.5967 0.5227 + 7283TIP3 H143868 7.515 6.220 7.255 0.5444 0.8929 -1.0042 + 7283TIP3 H243869 7.445 6.350 7.289 -0.7558 1.0076 -3.8558 + 7284TIP3 OH243870 7.460 0.125 0.596 0.0515 0.6023 0.0651 + 7284TIP3 H143871 7.436 0.044 0.641 1.1378 0.2621 0.0394 + 7284TIP3 H243872 7.540 0.154 0.639 0.2870 1.0651 -0.6631 + 7285TIP3 OH243873 1.007 2.910 1.158 -0.2345 -0.6673 0.3399 + 7285TIP3 H143874 1.089 2.954 1.134 0.3375 -1.5572 0.6216 + 7285TIP3 H243875 0.992 2.937 1.249 -1.3178 1.0577 -0.2910 + 7286TIP3 OH243876 2.665 7.497 1.160 -0.5651 -0.7909 0.0405 + 7286TIP3 H143877 2.589 7.442 1.180 -1.2328 0.9843 3.1256 + 7286TIP3 H243878 2.719 7.493 1.240 1.6718 -0.5197 -1.3736 + 7287TIP3 OH243879 1.467 5.900 7.925 -0.7525 0.2961 0.3837 + 7287TIP3 H143880 1.489 5.810 7.903 2.7374 0.7275 1.5560 + 7287TIP3 H243881 1.413 5.894 8.003 0.4999 -0.7859 1.2009 + 7288TIP3 OH243882 6.184 0.790 0.599 -0.4900 -0.2856 -0.8161 + 7288TIP3 H143883 6.137 0.805 0.517 -2.7635 -0.0178 0.4621 + 7288TIP3 H243884 6.218 0.877 0.623 0.7115 -0.4727 -1.7176 + 7289TIP3 OH243885 3.216 6.886 0.791 -0.5146 -0.0049 -0.5176 + 7289TIP3 H143886 3.247 6.798 0.811 -0.9552 -0.0956 -0.2323 + 7289TIP3 H243887 3.209 6.888 0.695 -0.9029 -0.4186 -0.5005 + 7290TIP3 OH243888 1.793 4.840 9.395 -0.0413 0.8508 0.3039 + 7290TIP3 H143889 1.803 4.912 9.458 0.4054 0.5438 0.5896 + 7290TIP3 H243890 1.782 4.762 9.449 -3.0288 0.9745 0.0356 + 7291TIP3 OH243891 4.997 2.643 8.544 -0.0566 0.1888 -0.0968 + 7291TIP3 H143892 4.960 2.556 8.532 0.2867 -0.0643 0.5850 + 7291TIP3 H243893 4.925 2.695 8.579 -0.4096 0.3285 -0.9985 + 7292TIP3 OH243894 7.555 0.012 8.334 -0.1509 -0.1593 -0.1016 + 7292TIP3 H143895 7.585 0.100 8.313 1.8069 -0.9618 -0.8346 + 7292TIP3 H243896 7.512 -0.018 8.254 0.1776 -0.2901 -0.2273 + 7293TIP3 OH243897 5.837 7.256 9.498 0.2194 -0.2658 -0.3127 + 7293TIP3 H143898 5.749 7.222 9.481 -0.2483 0.7018 0.1261 + 7293TIP3 H243899 5.887 7.233 9.419 -0.8293 0.5010 -1.2390 + 7294TIP3 OH243900 2.947 4.972 0.078 0.1772 -0.0610 0.3608 + 7294TIP3 H143901 3.018 5.027 0.109 0.1450 0.7662 -0.9473 + 7294TIP3 H243902 2.929 4.912 0.150 1.3912 0.4995 1.1510 + 7295TIP3 OH243903 4.143 6.914 0.807 -0.0965 0.8493 -0.1085 + 7295TIP3 H143904 4.136 6.820 0.823 -0.8868 0.7732 -0.8103 + 7295TIP3 H243905 4.216 6.922 0.745 -0.7626 0.5759 -0.9435 + 7296TIP3 OH243906 2.674 4.269 1.108 0.2451 -0.1848 0.0482 + 7296TIP3 H143907 2.647 4.274 1.200 -0.6842 0.7377 -0.2479 + 7296TIP3 H243908 2.718 4.185 1.100 1.9241 0.4735 1.7384 + 7297TIP3 OH243909 3.545 0.805 2.905 -0.1384 -0.3715 -0.0169 + 7297TIP3 H143910 3.603 0.855 2.963 -0.7391 1.1480 -0.7010 + 7297TIP3 H243911 3.506 0.739 2.963 0.6858 -0.0971 0.8976 + 7298TIP3 OH243912 2.160 5.359 8.809 0.2823 -0.3670 0.2694 + 7298TIP3 H143913 2.127 5.296 8.745 1.2303 0.1119 -0.7208 + 7298TIP3 H243914 2.088 5.419 8.824 0.9243 1.3318 -2.6912 + 7299TIP3 OH243915 6.383 5.092 1.149 -0.3956 -0.3300 0.3063 + 7299TIP3 H143916 6.463 5.143 1.136 -1.2880 1.0459 -0.0239 + 7299TIP3 H243917 6.359 5.063 1.061 -0.3499 -0.6020 0.3831 + 7300TIP3 OH243918 5.926 7.038 1.435 0.3837 0.3293 -0.0951 + 7300TIP3 H143919 5.987 7.069 1.502 1.2567 -1.1717 -0.1420 + 7300TIP3 H243920 5.859 6.990 1.484 1.8095 -2.0376 -0.3093 + 7301TIP3 OH243921 6.799 2.327 1.453 -0.1477 -0.0280 0.3453 + 7301TIP3 H143922 6.761 2.390 1.513 -1.8515 -1.2914 0.6456 + 7301TIP3 H243923 6.824 2.379 1.376 -2.9846 0.8512 -0.0914 + 7302TIP3 OH243924 4.287 2.716 2.555 -0.6637 -0.1396 0.1556 + 7302TIP3 H143925 4.307 2.725 2.462 0.1066 1.8853 0.4595 + 7302TIP3 H243926 4.316 2.628 2.578 -2.0700 -1.1679 -1.7637 + 7303TIP3 OH243927 2.285 0.309 9.381 0.0497 -0.1856 -0.3693 + 7303TIP3 H143928 2.255 0.341 9.466 0.9998 -0.7930 0.2111 + 7303TIP3 H243929 2.209 0.268 9.342 -0.6548 0.9608 -0.2446 + 7304TIP3 OH243930 1.173 2.150 8.845 -0.1849 0.3710 -0.1973 + 7304TIP3 H143931 1.114 2.220 8.817 1.1646 1.2531 -0.9696 + 7304TIP3 H243932 1.257 2.194 8.860 0.2840 -0.8348 0.8837 + 7305TIP3 OH243933 6.378 4.529 9.325 0.3320 0.4957 0.4272 + 7305TIP3 H143934 6.445 4.595 9.304 -0.5116 1.5103 0.8387 + 7305TIP3 H243935 6.316 4.534 9.252 0.6213 -0.3428 0.1165 + 7306TIP3 OH243936 1.646 7.285 2.055 -0.0634 -0.0951 -0.5615 + 7306TIP3 H143937 1.738 7.283 2.079 0.1055 -1.3561 -1.2533 + 7306TIP3 H243938 1.641 7.240 1.971 -1.6667 -2.8584 0.8579 + 7307TIP3 OH243939 0.973 6.638 1.806 -0.2108 0.5772 0.0200 + 7307TIP3 H143940 0.935 6.576 1.869 -0.1912 -0.1753 -0.6917 + 7307TIP3 H243941 0.959 6.724 1.846 0.0485 0.1000 1.1782 + 7308TIP3 OH243942 3.043 6.929 7.630 -0.3108 -0.0078 -0.0897 + 7308TIP3 H143943 3.084 6.878 7.560 -0.7267 -0.2042 -0.1932 + 7308TIP3 H243944 3.116 6.961 7.683 -0.0513 -0.9832 0.1631 + 7309TIP3 OH243945 6.810 6.445 6.823 -0.0959 0.9397 -0.5010 + 7309TIP3 H143946 6.767 6.512 6.768 -0.5349 0.9502 -0.1483 + 7309TIP3 H243947 6.750 6.433 6.896 0.6608 1.1957 0.1739 + 7310TIP3 OH243948 2.787 4.082 0.785 0.1768 0.1213 0.4983 + 7310TIP3 H143949 2.710 4.129 0.753 -0.1619 -1.0052 -0.4260 + 7310TIP3 H243950 2.783 4.090 0.880 -0.7816 0.5541 0.4279 + 7311TIP3 OH243951 3.699 0.419 6.950 -0.0323 0.1845 0.6450 + 7311TIP3 H143952 3.742 0.334 6.939 -2.5826 -1.2041 0.6597 + 7311TIP3 H243953 3.700 0.435 7.044 1.0610 0.5388 0.5844 + 7312TIP3 OH243954 3.809 7.149 1.057 -0.0275 0.1158 -0.2613 + 7312TIP3 H143955 3.835 7.224 1.109 0.7255 0.7342 -1.4952 + 7312TIP3 H243956 3.737 7.181 1.002 0.3730 -0.0138 -0.8738 + 7313TIP3 OH243957 5.751 1.506 2.580 0.0324 -0.1458 -0.5046 + 7313TIP3 H143958 5.716 1.595 2.586 -0.4436 -0.4180 1.6107 + 7313TIP3 H243959 5.845 1.517 2.595 -0.1310 -0.0562 0.5016 + 7314TIP3 OH243960 5.038 2.420 1.068 -0.1863 -0.6099 0.2680 + 7314TIP3 H143961 4.974 2.474 1.021 -1.3451 -0.7697 1.6303 + 7314TIP3 H243962 5.118 2.428 1.015 -1.2177 -0.1732 -1.3128 + 7315TIP3 OH243963 2.170 0.582 8.691 -0.2159 0.2536 -0.1274 + 7315TIP3 H143964 2.218 0.592 8.773 -0.6271 2.0463 -0.0614 + 7315TIP3 H243965 2.217 0.637 8.628 -1.7292 1.4907 -0.2362 + 7316TIP3 OH243966 3.572 3.130 7.403 -0.2060 0.8241 0.5881 + 7316TIP3 H143967 3.568 3.225 7.407 0.7472 0.8939 0.2374 + 7316TIP3 H243968 3.665 3.109 7.410 -0.4504 -0.1176 1.2421 + 7317TIP3 OH243969 2.023 5.156 2.563 0.4599 0.2549 -0.2007 + 7317TIP3 H143970 1.948 5.146 2.622 0.9870 -0.5824 0.3360 + 7317TIP3 H243971 2.095 5.181 2.620 0.8643 -0.0987 -0.5507 + 7318TIP3 OH243972 6.338 0.500 3.418 0.1978 0.5148 0.0024 + 7318TIP3 H143973 6.333 0.523 3.325 0.1930 -1.0425 -0.4080 + 7318TIP3 H243974 6.248 0.479 3.443 0.4247 -0.6734 -0.1040 + 7319TIP3 OH243975 3.411 5.401 0.115 -1.0237 0.0290 0.7101 + 7319TIP3 H143976 3.370 5.351 0.045 -1.4184 0.4769 0.6220 + 7319TIP3 H243977 3.352 5.474 0.131 0.6334 1.8138 -0.7691 + 7320TIP3 OH243978 4.692 1.635 8.561 0.5182 -0.1993 -0.2653 + 7320TIP3 H143979 4.627 1.703 8.543 0.0075 -0.7302 -0.4681 + 7320TIP3 H243980 4.753 1.639 8.488 1.0414 0.6822 0.2136 + 7321TIP3 OH243981 5.255 2.509 0.899 -0.4114 0.1909 0.2401 + 7321TIP3 H143982 5.293 2.595 0.879 -0.7859 0.2825 -0.0855 + 7321TIP3 H243983 5.312 2.473 0.967 0.9735 -0.1993 -1.0950 + 7322TIP3 OH243984 2.327 4.888 9.320 0.2320 0.1175 0.2327 + 7322TIP3 H143985 2.304 4.964 9.267 0.1185 -0.2740 -0.2946 + 7322TIP3 H243986 2.244 4.843 9.334 0.3101 0.0515 0.4719 + 7323TIP3 OH243987 2.429 2.109 0.559 -0.4981 -0.6978 -0.3205 + 7323TIP3 H143988 2.474 2.190 0.535 -0.1046 -0.8635 -0.1517 + 7323TIP3 H243989 2.340 2.120 0.526 -1.8049 1.6415 3.3430 + 7324TIP3 OH243990 7.182 5.034 9.122 0.2497 0.1652 -0.9299 + 7324TIP3 H143991 7.172 4.990 9.038 -0.0434 0.8869 -1.2786 + 7324TIP3 H243992 7.128 5.112 9.115 -2.1703 -1.1783 0.9645 + 7325TIP3 OH243993 4.914 7.438 1.106 0.1543 -0.6899 0.2930 + 7325TIP3 H143994 4.829 7.394 1.116 -0.9016 1.4458 1.4048 + 7325TIP3 H243995 4.893 7.521 1.064 1.7872 -0.3182 0.1482 + 7326TIP3 OH243996 0.299 0.810 8.494 0.3925 -0.1356 0.5453 + 7326TIP3 H143997 0.391 0.785 8.500 1.2154 1.9453 -1.8940 + 7326TIP3 H243998 0.253 0.744 8.547 3.1238 -1.8890 0.9281 + 7327TIP3 OH243999 6.314 7.354 9.811 0.6261 0.0352 -0.4110 + 7327TIP3 H144000 6.381 7.311 9.864 1.1807 2.2223 0.7710 + 7327TIP3 H244001 6.252 7.388 9.874 -0.0577 0.5284 -1.3342 + 7328TIP3 OH244002 2.703 4.212 1.427 0.7379 0.3142 -0.2654 + 7328TIP3 H144003 2.753 4.292 1.434 0.2249 0.6496 -0.3768 + 7328TIP3 H244004 2.657 4.204 1.511 1.0332 -0.0295 -0.1337 + 7329TIP3 OH244005 6.554 3.864 7.971 -0.1117 0.2881 -0.0110 + 7329TIP3 H144006 6.494 3.828 7.905 0.0774 -2.2543 1.0861 + 7329TIP3 H244007 6.565 3.793 8.035 -0.4290 2.6487 2.9041 + 7330TIP3 OH244008 6.570 0.385 0.315 -0.0665 0.2721 0.5716 + 7330TIP3 H144009 6.587 0.444 0.388 -3.3778 1.3683 0.6585 + 7330TIP3 H244010 6.571 0.441 0.237 0.6886 -0.3430 0.1250 + 7331TIP3 OH244011 5.261 2.897 0.459 -0.3420 -0.5760 -0.0747 + 7331TIP3 H144012 5.357 2.896 0.465 -0.3760 0.6108 1.1426 + 7331TIP3 H244013 5.243 2.935 0.373 0.3046 0.9968 0.4503 + 7332TIP3 OH244014 2.814 3.540 1.751 0.5664 -0.4005 0.4357 + 7332TIP3 H144015 2.781 3.460 1.712 3.2453 -1.5888 0.3832 + 7332TIP3 H244016 2.832 3.517 1.842 -0.3565 0.7111 0.9267 + 7333TIP3 OH244017 3.505 1.142 8.183 -0.6016 -0.2261 0.4593 + 7333TIP3 H144018 3.549 1.210 8.233 -0.4851 -0.5478 0.7968 + 7333TIP3 H244019 3.421 1.130 8.228 -0.6822 -0.2093 0.3160 + 7334TIP3 OH244020 0.842 6.521 8.062 0.1357 0.1352 -0.5052 + 7334TIP3 H144021 0.919 6.485 8.017 0.6290 -1.6457 1.5761 + 7334TIP3 H244022 0.768 6.474 8.023 0.5748 -1.5353 0.5664 + 7335TIP3 OH244023 6.018 1.576 8.337 -0.4686 -0.5566 -0.1873 + 7335TIP3 H144024 6.043 1.637 8.267 -0.7095 0.2615 0.4239 + 7335TIP3 H244025 6.045 1.490 8.304 0.0845 -0.1015 -0.9752 + 7336TIP3 OH244026 2.030 3.369 7.974 0.1228 0.4252 -0.3850 + 7336TIP3 H144027 2.021 3.288 7.924 -0.2529 0.2038 0.0273 + 7336TIP3 H244028 2.072 3.430 7.914 1.6791 -0.4743 -0.2729 + 7337TIP3 OH244029 3.271 4.365 8.201 0.4532 -0.2338 -0.0896 + 7337TIP3 H144030 3.292 4.277 8.233 2.5326 -0.4544 -1.8130 + 7337TIP3 H244031 3.176 4.365 8.190 0.2950 -1.8772 0.9538 + 7338TIP3 OH244032 0.563 4.312 9.107 0.5306 0.1999 0.0023 + 7338TIP3 H144033 0.642 4.260 9.088 0.3627 -0.4036 0.9194 + 7338TIP3 H244034 0.596 4.401 9.117 1.2359 -0.1588 1.1396 + 7339TIP3 OH244035 5.344 3.555 8.376 -0.0240 0.0564 -0.4883 + 7339TIP3 H144036 5.438 3.568 8.362 -0.1173 -0.6736 -2.0040 + 7339TIP3 H244037 5.336 3.462 8.396 -0.4741 -0.0077 -0.9563 + 7340TIP3 OH244038 2.350 3.547 7.330 -0.2027 0.2632 -0.2419 + 7340TIP3 H144039 2.381 3.576 7.244 -0.3522 -0.5722 -0.5858 + 7340TIP3 H244040 2.367 3.453 7.331 -2.9210 -0.3182 -0.5639 + 7341TIP3 OH244041 3.719 4.092 8.157 -0.3092 -0.0837 0.2116 + 7341TIP3 H144042 3.652 4.135 8.104 -3.0455 -1.0404 2.6527 + 7341TIP3 H244043 3.736 4.009 8.113 -0.2808 0.3983 -0.7120 + 7342TIP3 OH244044 3.697 7.230 0.102 0.4213 0.1240 0.5929 + 7342TIP3 H144045 3.644 7.274 0.036 -0.3766 -0.6419 0.7141 + 7342TIP3 H244046 3.666 7.266 0.185 -1.8502 -2.2199 0.8851 + 7343TIP3 OH244047 1.793 7.399 6.986 0.1282 -0.1108 -0.0411 + 7343TIP3 H144048 1.740 7.416 6.908 1.5118 -0.2554 -1.0352 + 7343TIP3 H244049 1.874 7.447 6.971 0.8564 -1.0432 0.7975 + 7344TIP3 OH244050 5.940 5.892 8.688 -0.4828 0.1133 -0.4693 + 7344TIP3 H144051 6.035 5.890 8.704 -0.5540 0.1434 -0.0313 + 7344TIP3 H244052 5.901 5.891 8.775 -0.8689 1.5213 -0.5930 + 7345TIP3 OH244053 0.385 1.615 1.367 0.6378 0.4385 0.5396 + 7345TIP3 H144054 0.307 1.581 1.323 0.2817 0.1537 1.3686 + 7345TIP3 H244055 0.449 1.625 1.297 0.0086 0.2330 -0.0832 + 7346TIP3 OH244056 4.296 0.646 2.156 -0.1933 -0.0874 0.3658 + 7346TIP3 H144057 4.287 0.678 2.246 -2.8575 2.0100 -0.5259 + 7346TIP3 H244058 4.354 0.709 2.114 -0.2215 -0.1632 0.2146 + 7347TIP3 OH244059 7.093 1.783 1.062 0.2234 0.1574 -0.4535 + 7347TIP3 H144060 7.179 1.811 1.093 1.4190 -1.6260 -1.9477 + 7347TIP3 H244061 7.035 1.798 1.137 1.5196 2.6224 0.1754 + 7348TIP3 OH244062 7.509 1.081 7.834 -0.0419 0.3392 0.6155 + 7348TIP3 H144063 7.507 1.016 7.764 2.0908 -0.3767 1.1736 + 7348TIP3 H244064 7.440 1.143 7.810 -0.6241 -0.9003 -1.1092 + 7349TIP3 OH244065 4.968 4.163 9.064 0.5644 -0.1930 0.0466 + 7349TIP3 H144066 4.921 4.243 9.040 0.8552 -0.4510 -1.5413 + 7349TIP3 H244067 5.052 4.193 9.097 0.6666 0.1736 -0.5343 + 7350TIP3 OH244068 7.373 4.365 9.520 -0.0789 0.0825 0.1084 + 7350TIP3 H144069 7.434 4.425 9.562 -0.7041 -0.3346 1.6934 + 7350TIP3 H244070 7.344 4.411 9.441 -1.0299 2.1947 1.5992 + 7351TIP3 OH244071 3.775 1.726 9.086 0.5305 0.4379 -0.1100 + 7351TIP3 H144072 3.779 1.821 9.098 1.4370 0.3802 0.1425 + 7351TIP3 H244073 3.768 1.715 8.991 -2.8129 0.8025 -0.0026 + 7352TIP3 OH244074 5.175 5.844 8.808 -0.3964 0.4535 -0.1650 + 7352TIP3 H144075 5.156 5.938 8.805 2.3265 1.3060 2.9932 + 7352TIP3 H244076 5.089 5.803 8.818 -1.5316 2.8609 0.9834 + 7353TIP3 OH244077 4.198 5.044 3.280 -0.3951 -0.6255 0.4860 + 7353TIP3 H144078 4.274 4.991 3.304 0.0762 0.3561 1.2454 + 7353TIP3 H244079 4.123 4.986 3.297 0.1565 -1.6161 -0.3051 + 7354TIP3 OH244080 1.320 3.128 8.326 -0.0077 -0.3600 0.0942 + 7354TIP3 H144081 1.248 3.156 8.270 -0.4203 -0.6531 0.4710 + 7354TIP3 H244082 1.398 3.165 8.285 -0.0648 -2.0904 -1.7612 + 7355TIP3 OH244083 3.018 2.282 2.082 -0.0300 0.4565 0.0843 + 7355TIP3 H144084 3.049 2.369 2.055 -4.0878 2.3749 0.8667 + 7355TIP3 H244085 2.962 2.253 2.011 -1.6069 0.2334 1.3656 + 7356TIP3 OH244086 1.267 1.177 9.877 -0.1978 0.1405 -0.7015 + 7356TIP3 H144087 1.299 1.161 9.966 1.0779 0.5566 -1.0611 + 7356TIP3 H244088 1.175 1.151 9.880 -0.3587 0.7700 0.9083 + 7357TIP3 OH244089 2.604 1.235 7.894 0.3155 -0.1321 0.5099 + 7357TIP3 H144090 2.657 1.171 7.846 0.9020 0.9380 -0.3226 + 7357TIP3 H244091 2.666 1.277 7.954 -0.1124 -0.4767 1.2062 + 7358TIP3 OH244092 5.945 1.611 1.902 -0.7528 -0.1714 -0.2488 + 7358TIP3 H144093 5.940 1.574 1.991 -2.1735 0.9399 0.1631 + 7358TIP3 H244094 5.915 1.540 1.845 -1.6977 -0.2656 0.3515 + 7359TIP3 OH244095 0.219 2.355 0.141 -0.1960 0.1502 0.6936 + 7359TIP3 H144096 0.189 2.446 0.145 0.2794 0.3415 -0.0141 + 7359TIP3 H244097 0.315 2.361 0.148 -0.0828 -0.2149 -0.4081 + 7360TIP3 OH244098 2.230 7.369 0.678 -0.4780 0.3807 -0.2546 + 7360TIP3 H144099 2.207 7.384 0.770 -0.3322 1.5407 -0.3926 + 7360TIP3 H244100 2.171 7.298 0.650 0.3507 -0.8677 1.0638 + 7361TIP3 OH244101 5.897 0.621 7.917 0.0350 0.5715 0.3643 + 7361TIP3 H144102 5.924 0.579 7.999 0.1050 3.0317 1.6799 + 7361TIP3 H244103 5.858 0.704 7.943 0.3911 1.6224 -2.1183 + 7362TIP3 OH244104 5.678 2.670 0.776 -0.3395 0.9144 0.5063 + 7362TIP3 H144105 5.744 2.604 0.797 -0.0874 0.8031 -0.5727 + 7362TIP3 H244106 5.694 2.741 0.837 -0.0100 0.3713 1.0631 + 7363TIP3 OH244107 7.493 7.330 7.456 -0.5774 -0.4118 -0.0421 + 7363TIP3 H144108 7.407 7.347 7.496 -0.5523 -2.5577 1.1487 + 7363TIP3 H244109 7.473 7.291 7.371 -0.7496 0.3480 -0.3489 + 7364TIP3 OH244110 0.173 3.369 8.568 0.5958 0.1472 -0.0383 + 7364TIP3 H144111 0.262 3.391 8.538 1.1048 0.9538 1.9249 + 7364TIP3 H244112 0.132 3.454 8.584 -0.3674 -0.2374 -0.3975 + 7365TIP3 OH244113 2.821 4.471 2.197 0.4892 -1.0170 0.1918 + 7365TIP3 H144114 2.760 4.443 2.266 -2.1239 1.2769 -0.9911 + 7365TIP3 H244115 2.903 4.488 2.244 -0.8709 -0.5267 2.5806 + 7366TIP3 OH244116 1.769 0.288 7.738 -0.0165 -0.3109 -0.5235 + 7366TIP3 H144117 1.688 0.236 7.737 0.2415 -0.7128 -0.8166 + 7366TIP3 H244118 1.836 0.227 7.768 -0.1303 0.5031 1.5787 + 7367TIP3 OH244119 2.093 3.140 2.710 -0.0003 -0.0695 -0.2722 + 7367TIP3 H144120 2.083 3.224 2.667 -1.8350 0.0249 0.2398 + 7367TIP3 H244121 2.186 3.132 2.728 0.2441 1.6737 -0.6683 + 7368TIP3 OH244122 0.822 4.511 2.760 -0.1775 -0.1301 -0.0207 + 7368TIP3 H144123 0.736 4.497 2.799 -0.0617 -0.8287 -0.0001 + 7368TIP3 H244124 0.822 4.602 2.733 -0.3925 0.2784 1.3035 + 7369TIP3 OH244125 7.171 7.553 1.700 -0.2874 0.1162 -0.5882 + 7369TIP3 H144126 7.150 7.461 1.714 -1.6672 0.4192 -0.4723 + 7369TIP3 H244127 7.155 7.568 1.607 -2.1201 0.6736 -0.2443 + 7370TIP3 OH244128 3.386 7.495 6.711 0.1473 -0.3622 0.0178 + 7370TIP3 H144129 3.361 7.472 6.800 -0.1223 1.0336 0.3209 + 7370TIP3 H244130 3.304 7.511 6.666 0.3428 0.9414 0.0957 + 7371TIP3 OH244131 2.484 3.623 0.408 0.3248 -0.3386 0.1696 + 7371TIP3 H144132 2.451 3.533 0.400 -0.9556 0.2585 -2.0444 + 7371TIP3 H244133 2.579 3.612 0.417 -0.0351 -1.9725 3.5146 + 7372TIP3 OH244134 5.905 4.817 2.358 -0.3983 0.0265 0.1400 + 7372TIP3 H144135 5.821 4.774 2.374 -0.8179 0.5656 -0.5483 + 7372TIP3 H244136 5.896 4.902 2.402 -1.1007 1.0247 -1.8196 + 7373TIP3 OH244137 5.869 3.159 1.886 -0.5473 -0.1467 0.0248 + 7373TIP3 H144138 5.899 3.246 1.911 -0.9928 0.3599 -1.1320 + 7373TIP3 H244139 5.774 3.163 1.892 -0.5664 -0.5794 0.0409 + 7374TIP3 OH244140 4.980 3.134 6.855 0.6436 0.3639 0.2526 + 7374TIP3 H144141 5.017 3.046 6.850 -0.1968 0.0593 -1.1164 + 7374TIP3 H244142 5.037 3.180 6.917 0.9509 -1.1939 1.1922 + 7375TIP3 OH244143 4.138 7.525 7.287 0.3330 0.3175 -0.1742 + 7375TIP3 H144144 4.229 7.555 7.276 -0.0072 1.1364 -0.8988 + 7375TIP3 H244145 4.090 7.568 7.216 -0.3674 -1.2581 -0.6915 + 7376TIP3 OH244146 4.190 6.718 8.074 -0.1246 0.4381 0.0138 + 7376TIP3 H144147 4.123 6.671 8.123 1.0556 -1.0168 0.3128 + 7376TIP3 H244148 4.146 6.795 8.041 -1.7608 -0.1281 0.7696 + 7377TIP3 OH244149 3.111 4.586 8.370 0.6492 -0.1518 -0.5143 + 7377TIP3 H144150 3.175 4.564 8.437 1.0840 -1.2957 -1.2587 + 7377TIP3 H244151 3.059 4.505 8.360 -2.9266 1.5372 2.1416 + 7378TIP3 OH244152 1.892 0.775 9.599 -0.1795 0.2310 0.1859 + 7378TIP3 H144153 1.819 0.834 9.577 -0.5477 -0.3556 -0.1771 + 7378TIP3 H244154 1.965 0.807 9.547 -0.4773 0.1483 -0.2879 + 7379TIP3 OH244155 0.868 0.430 7.556 0.4201 0.3511 -0.2199 + 7379TIP3 H144156 0.886 0.517 7.592 1.8047 -0.0826 0.2192 + 7379TIP3 H244157 0.783 0.406 7.592 1.1683 0.4781 1.7460 + 7380TIP3 OH244158 6.303 3.395 2.711 -0.1480 -0.0791 0.0853 + 7380TIP3 H144159 6.322 3.428 2.799 0.8204 -1.4109 0.4196 + 7380TIP3 H244160 6.389 3.390 2.668 -0.7249 1.6136 -1.3682 + 7381TIP3 OH244161 0.746 2.475 8.971 0.2653 -1.0022 0.2173 + 7381TIP3 H144162 0.714 2.456 9.059 -1.0673 -2.5360 -0.5612 + 7381TIP3 H244163 0.840 2.488 8.982 -0.1609 0.9773 2.1648 + 7382TIP3 OH244164 4.377 0.295 1.038 -0.2065 -0.2527 0.2540 + 7382TIP3 H144165 4.357 0.386 1.060 1.5534 1.1082 -3.0501 + 7382TIP3 H244166 4.457 0.276 1.087 -1.3381 -0.6377 2.0767 + 7383TIP3 OH244167 6.607 4.046 2.599 0.2466 -0.1639 0.3660 + 7383TIP3 H144168 6.670 4.091 2.656 2.6347 -1.0246 -1.4280 + 7383TIP3 H244169 6.588 3.964 2.645 -1.5373 1.1167 2.0583 + 7384TIP3 OH244170 4.614 7.287 1.628 0.0399 0.3651 -0.4498 + 7384TIP3 H144171 4.562 7.301 1.706 0.7596 -0.7196 0.2597 + 7384TIP3 H244172 4.663 7.206 1.646 -1.2281 -1.0330 -2.7900 + 7385TIP3 OH244173 4.830 6.902 9.579 0.1603 0.0395 0.4863 + 7385TIP3 H144174 4.830 6.968 9.508 1.7989 -0.0936 0.3207 + 7385TIP3 H244175 4.787 6.946 9.652 -0.9470 0.4272 -0.3646 + 7386TIP3 OH244176 3.691 6.450 1.946 -0.1181 -0.5196 0.5114 + 7386TIP3 H144177 3.667 6.539 1.922 -1.3578 -0.4683 1.8262 + 7386TIP3 H244178 3.610 6.410 1.975 0.8789 -1.1758 2.6166 + 7387TIP3 OH244179 2.920 2.121 0.742 -0.1432 0.2376 0.2709 + 7387TIP3 H144180 2.918 2.026 0.755 -0.1322 0.3335 1.0369 + 7387TIP3 H244181 2.980 2.134 0.669 -2.4586 -0.5409 -1.9147 + 7388TIP3 OH244182 5.891 4.407 7.232 -0.2364 0.3340 0.4070 + 7388TIP3 H144183 5.884 4.339 7.299 -2.2338 -0.3471 -0.4078 + 7388TIP3 H244184 5.847 4.370 7.156 0.1360 1.9016 -0.6203 + 7389TIP3 OH244185 6.898 3.817 0.595 0.5212 0.5222 0.0799 + 7389TIP3 H144186 6.878 3.813 0.689 0.2920 -0.2700 0.0002 + 7389TIP3 H244187 6.993 3.827 0.592 0.4776 1.1182 0.4006 + 7390TIP3 OH244188 5.560 6.438 0.470 -0.1628 -0.0287 -0.1188 + 7390TIP3 H144189 5.520 6.467 0.552 -0.3171 -0.3306 -0.0831 + 7390TIP3 H244190 5.610 6.360 0.494 -0.8387 -0.5742 -0.4426 + 7391TIP3 OH244191 6.632 2.112 1.546 -0.1328 0.3641 -0.6252 + 7391TIP3 H144192 6.644 2.187 1.488 -3.8946 0.6747 -1.2538 + 7391TIP3 H244193 6.554 2.133 1.597 1.0350 -1.4419 2.1627 + 7392TIP3 OH244194 6.942 7.025 8.040 -0.3120 -0.5292 -0.2873 + 7392TIP3 H144195 6.982 6.954 7.990 -0.2083 -0.3542 -0.4535 + 7392TIP3 H244196 6.898 7.079 7.974 1.7311 0.9890 -0.5021 + 7393TIP3 OH244197 5.947 4.250 9.949 -0.1320 0.6268 0.2693 + 7393TIP3 H144198 5.989 4.234 9.864 -0.4525 0.1454 0.1986 + 7393TIP3 H244199 5.957 4.345 9.963 0.6189 0.5838 0.0700 + 7394TIP3 OH244200 3.043 5.744 9.237 0.1346 -0.2923 -0.0094 + 7394TIP3 H144201 3.001 5.749 9.151 -0.9912 -2.2095 0.3744 + 7394TIP3 H244202 3.107 5.672 9.228 1.2488 0.6352 0.2802 + 7395TIP3 OH244203 6.567 2.008 0.493 0.1728 0.3629 0.1204 + 7395TIP3 H144204 6.492 1.970 0.539 0.3713 -0.5875 -0.3111 + 7395TIP3 H244205 6.540 2.097 0.473 -0.8082 0.0715 0.0750 + 7396TIP3 OH244206 5.777 0.458 1.661 -0.5014 -0.4463 -0.1895 + 7396TIP3 H144207 5.796 0.550 1.645 -0.6586 -0.4415 -0.3588 + 7396TIP3 H244208 5.773 0.419 1.574 -1.3450 -0.4271 -0.1732 + 7397TIP3 OH244209 1.615 0.501 2.009 0.1424 -0.9348 -0.2993 + 7397TIP3 H144210 1.521 0.509 2.028 0.2215 -1.0428 0.1334 + 7397TIP3 H244211 1.656 0.567 2.066 0.2480 -0.2359 -1.1631 + 7398TIP3 OH244212 1.709 1.292 7.789 -0.0905 -0.2674 0.7344 + 7398TIP3 H144213 1.679 1.218 7.736 2.6647 -1.4514 0.6419 + 7398TIP3 H244214 1.685 1.270 7.879 0.1925 -1.0264 0.6291 + 7399TIP3 OH244215 7.479 3.512 8.072 0.5909 0.1099 -0.4026 + 7399TIP3 H144216 7.496 3.602 8.100 0.1838 -0.1034 0.5618 + 7399TIP3 H244217 7.556 3.463 8.101 0.2148 -0.0926 0.2690 + 7400TIP3 OH244218 3.756 4.521 1.536 -0.7336 0.4846 0.1770 + 7400TIP3 H144219 3.706 4.583 1.588 0.4028 1.4200 0.2040 + 7400TIP3 H244220 3.752 4.439 1.585 -1.9192 0.6370 0.3461 + 7401TIP3 OH244221 7.368 5.837 7.514 0.1310 -0.6881 0.3203 + 7401TIP3 H144222 7.349 5.846 7.421 2.9763 1.8885 -0.1741 + 7401TIP3 H244223 7.291 5.873 7.558 -0.3447 0.1295 -1.1097 + 7402TIP3 OH244224 1.967 6.656 7.988 -0.2201 -0.2618 0.3505 + 7402TIP3 H144225 2.012 6.619 7.912 0.0505 1.2676 -0.2727 + 7402TIP3 H244226 1.988 6.596 8.059 -1.9714 -2.7853 -1.0798 + 7403TIP3 OH244227 0.073 7.093 3.485 -0.6850 0.1194 -0.5502 + 7403TIP3 H144228 0.044 7.039 3.559 -1.0764 0.0833 -0.7283 + 7403TIP3 H244229 0.080 7.181 3.521 1.3011 -0.2531 0.1061 + 7404TIP3 OH244230 5.744 4.633 0.762 -0.6120 -0.5096 0.3280 + 7404TIP3 H144231 5.679 4.616 0.830 -0.2227 2.1376 1.4703 + 7404TIP3 H244232 5.763 4.546 0.726 0.3113 -2.3875 4.6547 + 7405TIP3 OH244233 7.517 6.753 7.457 0.2724 0.4952 -0.4497 + 7405TIP3 H144234 7.568 6.705 7.392 -1.7975 -0.1711 -1.6815 + 7405TIP3 H244235 7.427 6.748 7.425 -0.6686 1.1375 1.9053 + 7406TIP3 OH244236 3.457 1.028 8.519 0.7074 0.0876 0.6258 + 7406TIP3 H144237 3.366 1.000 8.518 0.3112 1.2707 -1.2273 + 7406TIP3 H244238 3.500 0.971 8.455 1.2245 -0.2387 1.2444 + 7407TIP3 OH244239 6.813 2.748 7.527 0.1681 0.3554 0.1834 + 7407TIP3 H144240 6.754 2.771 7.455 -0.3481 0.1337 0.5250 + 7407TIP3 H244241 6.809 2.823 7.586 0.3663 0.4152 0.1209 + 7408TIP3 OH244242 1.052 5.288 9.827 -0.3115 -0.1697 0.2022 + 7408TIP3 H144243 1.007 5.227 9.769 -0.6799 0.4792 -0.2088 + 7408TIP3 H244244 1.107 5.233 9.882 -0.4114 -0.8470 -0.3620 + 7409TIP3 OH244245 6.856 7.413 1.560 0.1612 0.0580 -0.1478 + 7409TIP3 H144246 6.800 7.391 1.486 -0.3520 1.3770 -0.1798 + 7409TIP3 H244247 6.905 7.490 1.532 0.5939 0.0580 0.5730 + 7410TIP3 OH244248 1.661 6.384 0.416 -0.2952 0.1074 1.1489 + 7410TIP3 H144249 1.720 6.308 0.422 -1.8422 -1.3877 -0.9956 + 7410TIP3 H244250 1.574 6.348 0.436 -0.9538 1.5082 0.9056 + 7411TIP3 OH244251 1.956 6.960 7.017 0.5542 -0.3015 0.1015 + 7411TIP3 H144252 1.860 6.960 7.011 0.0797 -5.2688 2.2871 + 7411TIP3 H244253 1.975 7.025 7.085 -1.2486 0.7469 -0.3302 + 7412TIP3 OH244254 1.070 3.696 7.815 -0.0305 0.2450 -0.3708 + 7412TIP3 H144255 1.068 3.664 7.905 -1.2504 0.3685 -0.3276 + 7412TIP3 H244256 1.099 3.621 7.763 -0.6489 -0.2473 -0.0202 + 7413TIP3 OH244257 4.282 2.823 8.046 -0.0546 -0.7371 -0.4765 + 7413TIP3 H144258 4.234 2.856 7.970 0.7665 -0.8102 -1.0440 + 7413TIP3 H244259 4.324 2.901 8.084 -1.6731 -0.4518 0.8220 + 7414TIP3 OH244260 4.546 2.472 1.177 -0.2144 -0.3322 0.0143 + 7414TIP3 H144261 4.480 2.405 1.165 -1.1967 0.5628 0.2325 + 7414TIP3 H244262 4.519 2.520 1.256 0.7716 -0.0387 0.1965 + 7415TIP3 OH244263 6.122 0.427 8.845 0.1586 0.0033 0.8247 + 7415TIP3 H144264 6.198 0.449 8.792 1.0114 0.2520 2.1089 + 7415TIP3 H244265 6.158 0.400 8.930 -1.1621 2.9591 2.5279 + 7416TIP3 OH244266 6.707 5.879 8.221 0.0780 -0.8304 0.3381 + 7416TIP3 H144267 6.685 5.797 8.177 0.4905 -1.2038 0.8236 + 7416TIP3 H244268 6.772 5.855 8.287 0.1659 -0.1220 0.5206 + 7417TIP3 OH244269 6.328 3.607 9.050 -0.0303 -0.0009 -0.1894 + 7417TIP3 H144270 6.334 3.516 9.020 -1.7588 0.3317 -1.6947 + 7417TIP3 H244271 6.281 3.602 9.132 0.8488 -0.5354 0.3035 + 7418TIP3 OH244272 6.436 5.742 1.457 -0.3342 -0.2580 0.0369 + 7418TIP3 H144273 6.505 5.716 1.517 -0.0614 0.8770 0.2474 + 7418TIP3 H244274 6.357 5.700 1.491 -0.0813 -0.0619 0.8936 + 7419TIP3 OH244275 3.235 4.466 2.498 0.2408 0.4548 0.5074 + 7419TIP3 H144276 3.300 4.499 2.560 -0.1527 -0.5889 1.5264 + 7419TIP3 H244277 3.243 4.371 2.505 1.5724 0.2248 -2.5491 + 7420TIP3 OH244278 3.904 6.086 8.890 -0.2123 0.2631 0.1368 + 7420TIP3 H144279 3.906 6.164 8.946 2.8506 0.4394 -0.0856 + 7420TIP3 H244280 3.925 6.013 8.949 0.2316 0.0605 -0.2697 + 7421TIP3 OH244281 5.314 4.594 1.888 -0.2418 0.1633 -0.3382 + 7421TIP3 H144282 5.269 4.552 1.815 -0.4989 1.1965 -0.7886 + 7421TIP3 H244283 5.388 4.640 1.848 -0.2292 0.5159 0.0839 + 7422TIP3 OH244284 4.483 5.408 8.362 0.3052 -0.3148 0.4507 + 7422TIP3 H144285 4.543 5.473 8.325 0.7923 -0.5300 0.8469 + 7422TIP3 H244286 4.396 5.441 8.341 0.5118 1.0033 1.5295 + 7423TIP3 OH244287 4.395 1.472 7.368 0.3710 -0.0076 0.4442 + 7423TIP3 H144288 4.478 1.443 7.329 0.3898 -0.3167 0.7144 + 7423TIP3 H244289 4.422 1.533 7.437 0.3321 0.6586 -0.1102 + 7424TIP3 OH244290 6.045 0.314 0.960 0.1550 -0.2611 0.2569 + 7424TIP3 H144291 6.136 0.339 0.940 -0.0883 1.4302 1.1215 + 7424TIP3 H244292 5.995 0.340 0.883 -0.0290 1.6490 0.9791 + 7425TIP3 OH244293 0.673 5.874 8.649 -0.2209 -0.2719 -0.1531 + 7425TIP3 H144294 0.604 5.936 8.624 -0.5109 0.1228 1.5195 + 7425TIP3 H244295 0.642 5.835 8.731 0.5590 -1.6962 -0.5007 + 7426TIP3 OH244296 1.197 1.633 6.952 -0.0374 -0.7132 0.4670 + 7426TIP3 H144297 1.262 1.664 6.889 0.8440 -2.0390 0.6710 + 7426TIP3 H244298 1.120 1.689 6.938 1.1260 0.8800 0.2065 + 7427TIP3 OH244299 5.690 4.066 0.220 0.1526 0.3817 0.0395 + 7427TIP3 H144300 5.612 4.024 0.256 -1.7299 3.0801 -0.5087 + 7427TIP3 H244301 5.743 4.087 0.296 0.1181 -1.0106 0.4756 + 7428TIP3 OH244302 6.057 1.265 8.812 0.1747 0.3742 0.7439 + 7428TIP3 H144303 6.001 1.316 8.754 0.7083 -1.3407 -1.3849 + 7428TIP3 H244304 5.998 1.227 8.877 -0.6367 1.1629 0.4772 + 7429TIP3 OH244305 3.775 6.974 8.658 0.5051 1.1247 0.3694 + 7429TIP3 H144306 3.685 7.005 8.658 0.6537 1.6479 1.9910 + 7429TIP3 H244307 3.769 6.880 8.674 0.2196 0.9754 -0.5687 + 7430TIP3 OH244308 4.446 6.675 0.672 -0.4729 0.6392 0.4613 + 7430TIP3 H144309 4.466 6.678 0.766 0.6211 -0.4575 0.2925 + 7430TIP3 H244310 4.530 6.692 0.629 -1.0316 1.4702 -0.3372 + 7431TIP3 OH244311 0.463 4.450 9.386 0.2101 -0.1317 0.1608 + 7431TIP3 H144312 0.388 4.495 9.348 -0.3378 0.2023 1.5852 + 7431TIP3 H244313 0.425 4.383 9.443 0.9875 -0.1365 0.6935 + 7432TIP3 OH244314 5.737 1.608 3.199 0.3989 0.5305 -0.2776 + 7432TIP3 H144315 5.800 1.547 3.236 -0.8897 0.4163 1.9035 + 7432TIP3 H244316 5.790 1.682 3.170 1.5920 0.2881 1.1488 + 7433TIP3 OH244317 2.131 3.869 8.847 -0.2211 0.2092 0.3234 + 7433TIP3 H144318 2.191 3.925 8.897 0.4451 -1.6159 1.7131 + 7433TIP3 H244319 2.186 3.797 8.817 -1.4467 -0.8046 0.4381 + 7434TIP3 OH244320 3.321 2.575 2.688 -0.1934 0.6377 0.2048 + 7434TIP3 H144321 3.397 2.612 2.731 -0.1593 2.2810 -1.1740 + 7434TIP3 H244322 3.259 2.648 2.680 -1.1231 -0.1815 -0.4409 + 7435TIP3 OH244323 1.441 5.615 7.861 -0.3264 0.1304 -0.4219 + 7435TIP3 H144324 1.432 5.520 7.860 -1.1273 0.1992 -2.0035 + 7435TIP3 H244325 1.515 5.633 7.803 -0.3282 0.4834 -0.3169 + 7436TIP3 OH244326 1.929 2.507 8.290 -0.0104 0.2606 0.0054 + 7436TIP3 H144327 1.855 2.502 8.229 -1.4856 1.6203 1.5522 + 7436TIP3 H244328 1.949 2.416 8.311 0.7513 -0.2549 -2.6692 + 7437TIP3 OH244329 4.121 3.995 9.832 0.6260 0.2240 0.2406 + 7437TIP3 H144330 4.076 4.031 9.756 1.3837 -0.7632 -0.7160 + 7437TIP3 H244331 4.174 4.068 9.865 -1.5327 1.3696 1.3355 + 7438TIP3 OH244332 0.096 5.526 7.261 -0.2126 -1.3446 -0.1649 + 7438TIP3 H144333 0.180 5.555 7.227 0.2109 -0.7117 1.3285 + 7438TIP3 H244334 0.033 5.552 7.194 0.4167 1.1692 0.1303 + 7439TIP3 OH244335 6.593 2.337 2.102 -0.2442 -0.0525 -0.0496 + 7439TIP3 H144336 6.568 2.246 2.116 0.2656 -0.1606 0.1847 + 7439TIP3 H244337 6.622 2.368 2.188 -2.8274 1.1225 0.4925 + 7440TIP3 OH244338 4.408 0.510 8.131 -0.2273 -0.2519 0.5435 + 7440TIP3 H144339 4.339 0.480 8.071 0.5298 0.3032 -0.6414 + 7440TIP3 H244340 4.467 0.435 8.139 -0.2513 -0.2777 0.4813 + 7441TIP3 OH244341 2.733 5.930 2.615 -0.4279 -0.1626 0.5500 + 7441TIP3 H144342 2.666 5.927 2.547 -0.4973 0.0927 0.6070 + 7441TIP3 H244343 2.702 5.997 2.677 -0.0392 0.0794 0.4860 + 7442TIP3 OH244344 6.984 5.663 8.827 0.1341 0.0440 -0.5932 + 7442TIP3 H144345 6.982 5.716 8.748 1.4664 2.2756 0.7694 + 7442TIP3 H244346 6.903 5.684 8.873 0.5768 0.7950 -0.1408 + 7443TIP3 OH244347 3.411 3.054 9.310 0.2213 0.0484 0.2317 + 7443TIP3 H144348 3.469 2.983 9.337 -0.1980 -0.1728 0.5735 + 7443TIP3 H244349 3.331 3.010 9.280 -0.9120 0.4133 2.5071 + 7444TIP3 OH244350 2.714 0.344 1.751 -0.1724 0.7127 0.1128 + 7444TIP3 H144351 2.682 0.287 1.821 1.7917 -1.0839 -0.3513 + 7444TIP3 H244352 2.639 0.354 1.692 -0.8366 -0.6304 0.6892 + 7445TIP3 OH244353 4.744 5.836 8.202 -0.1206 -0.0174 -0.3567 + 7445TIP3 H144354 4.811 5.857 8.137 -0.8360 -0.4491 -1.2536 + 7445TIP3 H244355 4.792 5.833 8.285 0.7870 0.6772 -0.8312 + 7446TIP3 OH244356 4.005 1.428 0.271 0.6260 -0.0394 -0.2745 + 7446TIP3 H144357 4.083 1.454 0.222 0.2166 0.0094 -0.9130 + 7446TIP3 H244358 4.024 1.338 0.299 0.8648 -0.0695 -0.5229 + 7447TIP3 OH244359 6.276 1.761 0.044 -0.1117 0.0370 0.5898 + 7447TIP3 H144360 6.355 1.807 0.072 1.1529 -3.1817 2.8047 + 7447TIP3 H244361 6.213 1.777 0.114 -1.7588 2.8883 -1.3332 + 7448TIP3 OH244362 0.392 3.074 9.188 -0.0330 0.5509 -0.7549 + 7448TIP3 H144363 0.436 3.008 9.135 1.1398 1.9557 -1.6006 + 7448TIP3 H244364 0.439 3.156 9.169 -2.0884 1.8548 -0.5905 + 7449TIP3 OH244365 1.872 4.907 0.953 -0.0242 -0.0882 -0.2511 + 7449TIP3 H144366 1.953 4.857 0.945 -0.1912 -0.2566 -0.9260 + 7449TIP3 H244367 1.825 4.891 0.872 -0.3150 0.7642 -0.2682 + 7450TIP3 OH244368 5.326 3.351 0.564 -0.0051 -0.3374 -0.0864 + 7450TIP3 H144369 5.289 3.266 0.539 2.7014 -2.0174 1.1422 + 7450TIP3 H244370 5.333 3.400 0.482 -2.5989 -0.7996 -0.6695 + 7451TIP3 OH244371 1.238 6.642 1.893 -0.0732 -0.3056 -0.0349 + 7451TIP3 H144372 1.153 6.620 1.856 -0.4308 0.4479 0.3230 + 7451TIP3 H244373 1.274 6.707 1.833 1.1389 -2.0380 -1.2883 + 7452TIP3 OH244374 4.646 2.120 7.418 -0.1386 0.2248 0.7247 + 7452TIP3 H144375 4.551 2.113 7.428 -0.2253 -0.5745 -0.4534 + 7452TIP3 H244376 4.669 2.050 7.358 1.4726 -0.8097 2.4426 + 7453TIP3 OH244377 4.806 1.809 0.377 -0.0613 -0.7710 -0.3282 + 7453TIP3 H144378 4.748 1.845 0.444 1.0428 -0.2655 0.3829 + 7453TIP3 H244379 4.764 1.727 0.350 -1.2317 -0.2924 -0.0314 + 7454TIP3 OH244380 2.887 2.027 2.588 0.2363 0.8957 0.4344 + 7454TIP3 H144381 2.841 2.005 2.668 -2.3661 0.1051 -1.1698 + 7454TIP3 H244382 2.871 2.121 2.576 -2.1566 0.4053 -0.7272 + 7455TIP3 OH244383 5.084 2.044 8.123 -0.5175 -0.1997 0.2807 + 7455TIP3 H144384 5.166 2.094 8.123 -0.0431 -0.9268 -0.5129 + 7455TIP3 H244385 5.104 1.965 8.174 -0.1319 -1.2301 -1.3823 + 7456TIP3 OH244386 6.740 3.307 2.421 -0.9216 -0.2318 -0.4688 + 7456TIP3 H144387 6.794 3.238 2.459 -1.6846 0.5667 2.2848 + 7456TIP3 H244388 6.801 3.360 2.370 0.1295 -1.4594 -0.5618 + 7457TIP3 OH244389 2.967 2.076 1.869 -0.1331 0.3844 0.5344 + 7457TIP3 H144390 2.910 2.001 1.859 0.0274 -0.0955 2.7988 + 7457TIP3 H244391 3.044 2.042 1.915 -0.0168 1.8979 1.5221 + 7458TIP3 OH244392 3.940 3.201 8.574 0.3407 -0.2660 0.3524 + 7458TIP3 H144393 3.884 3.149 8.516 -1.2761 -0.4135 1.9279 + 7458TIP3 H244394 3.992 3.137 8.621 -1.7348 -0.6210 2.3782 + 7459TIP3 OH244395 4.718 1.764 1.721 0.2449 0.9346 0.2291 + 7459TIP3 H144396 4.778 1.724 1.658 -0.9296 -2.0696 0.8611 + 7459TIP3 H244397 4.752 1.739 1.806 -0.9826 0.6088 0.6404 + 7460TIP3 OH244398 0.096 6.210 8.072 -0.3643 0.2776 -0.7799 + 7460TIP3 H144399 0.056 6.147 8.012 0.1019 0.5343 -1.3659 + 7460TIP3 H244400 0.136 6.276 8.015 -0.3902 0.8213 -0.1808 + 7461TIP3 OH244401 3.015 7.324 0.456 -0.6220 0.8486 0.0007 + 7461TIP3 H144402 2.938 7.306 0.509 0.9011 -0.7910 1.7790 + 7461TIP3 H244403 2.989 7.399 0.402 -3.2356 0.7190 0.9141 + 7462TIP3 OH244404 4.699 2.393 1.856 -0.4995 0.4197 0.5554 + 7462TIP3 H144405 4.709 2.488 1.864 0.2912 0.6451 -2.1508 + 7462TIP3 H244406 4.779 2.357 1.895 -0.7565 0.8384 1.5021 + 7463TIP3 OH244407 2.464 0.056 1.499 0.6441 -0.3668 -0.1778 + 7463TIP3 H144408 2.450 0.093 1.412 0.2346 1.3222 0.5445 + 7463TIP3 H244409 2.548 0.092 1.527 -0.6133 1.7104 1.2824 + 7464TIP3 OH244410 6.565 1.548 1.729 -0.1422 -0.5104 0.0794 + 7464TIP3 H144411 6.628 1.621 1.729 2.3063 -2.4703 -0.9938 + 7464TIP3 H244412 6.571 1.511 1.817 -0.5552 -0.0805 0.2881 + 7465TIP3 OH244413 6.006 4.864 9.493 -0.0885 -0.5066 -0.3202 + 7465TIP3 H144414 6.029 4.835 9.581 -1.0182 0.0716 0.1258 + 7465TIP3 H244415 6.065 4.937 9.475 0.6234 -1.1149 -0.4913 + 7466TIP3 OH244416 7.249 3.788 8.781 -0.2281 -0.2397 -0.1007 + 7466TIP3 H144417 7.215 3.706 8.747 -0.3629 -0.4589 0.5505 + 7466TIP3 H244418 7.175 3.828 8.827 -0.5409 0.8827 -1.5288 + 7467TIP3 OH244419 7.160 5.343 0.708 0.4638 0.3039 -0.2779 + 7467TIP3 H144420 7.137 5.434 0.687 0.7460 0.6303 0.7180 + 7467TIP3 H244421 7.218 5.316 0.637 0.6468 1.0244 -0.4160 + 7468TIP3 OH244422 1.073 6.053 9.438 -0.3339 -0.2524 0.9062 + 7468TIP3 H144423 0.981 6.077 9.437 -0.7420 -1.7491 0.6685 + 7468TIP3 H244424 1.105 6.084 9.523 -1.5528 -1.4999 1.8461 + 7469TIP3 OH244425 2.174 3.479 1.753 0.1983 0.8824 -0.4179 + 7469TIP3 H144426 2.099 3.433 1.714 0.9767 1.3155 -2.5706 + 7469TIP3 H244427 2.136 3.529 1.825 -1.2747 -0.2913 -0.3269 + 7470TIP3 OH244428 0.793 2.103 3.098 0.3965 0.4649 -0.1777 + 7470TIP3 H144429 0.855 2.107 3.026 0.2233 0.2333 -0.3413 + 7470TIP3 H244430 0.760 2.192 3.106 0.5658 0.5348 -0.2515 + 7471TIP3 OH244431 0.260 6.345 7.897 -0.4738 0.0108 -0.1579 + 7471TIP3 H144432 0.217 6.417 7.850 -0.3204 0.5702 0.5519 + 7471TIP3 H244433 0.354 6.360 7.884 -0.4483 -0.2706 -0.3129 + 7472TIP3 OH244434 1.600 3.221 0.225 -0.8612 -0.2270 -0.1414 + 7472TIP3 H144435 1.609 3.135 0.267 -0.4652 -1.8142 -3.1805 + 7472TIP3 H244436 1.654 3.214 0.146 -0.8869 2.8456 -0.5347 + 7473TIP3 OH244437 3.872 4.058 1.580 -0.2750 -0.0762 -0.2980 + 7473TIP3 H144438 3.958 4.098 1.574 -0.1214 -0.3545 -0.0162 + 7473TIP3 H244439 3.882 3.990 1.647 -1.3120 1.4883 1.5736 + 7474TIP3 OH244440 6.507 3.457 7.967 -0.2141 0.7791 0.3187 + 7474TIP3 H144441 6.447 3.449 8.041 -0.8171 1.0811 -0.1349 + 7474TIP3 H244442 6.535 3.368 7.949 -2.2976 0.3192 -0.9194 + 7475TIP3 OH244443 6.978 4.193 3.044 0.5400 -0.1169 -0.4818 + 7475TIP3 H144444 6.980 4.120 2.983 -0.6708 0.2387 -0.9746 + 7475TIP3 H244445 6.968 4.271 2.989 0.9447 0.3457 0.0817 + 7476TIP3 OH244446 4.545 1.559 2.896 0.0992 -0.4172 0.2389 + 7476TIP3 H144447 4.562 1.543 2.989 -0.9608 0.4190 0.6045 + 7476TIP3 H244448 4.583 1.484 2.851 0.5675 -0.8721 1.3562 + 7477TIP3 OH244449 2.132 6.644 1.038 -0.2602 -0.4520 0.2835 + 7477TIP3 H144450 2.173 6.689 1.113 -0.8571 0.3164 0.1580 + 7477TIP3 H244451 2.102 6.561 1.074 -0.8967 0.0806 1.0025 + 7478TIP3 OH244452 4.190 1.017 9.936 0.2857 -0.4970 -0.2884 + 7478TIP3 H144453 4.108 1.045 9.896 -0.0078 -1.2171 -0.2041 + 7478TIP3 H244454 4.164 0.950 9.999 0.8965 -0.4143 0.0589 + 7479TIP3 OH244455 4.766 6.272 8.411 -0.3088 0.4414 0.1436 + 7479TIP3 H144456 4.742 6.345 8.468 0.1510 1.0082 -0.3638 + 7479TIP3 H244457 4.850 6.299 8.372 0.4248 -0.8353 0.7773 + 7480TIP3 OH244458 1.553 0.912 2.056 0.7382 0.4882 0.2315 + 7480TIP3 H144459 1.520 0.996 2.024 -1.6116 -1.0160 -1.6857 + 7480TIP3 H244460 1.477 0.855 2.056 2.5854 -2.1859 -0.4920 + 7481TIP3 OH244461 4.901 4.980 9.756 -0.0774 0.0900 0.7172 + 7481TIP3 H144462 4.963 4.914 9.725 0.1069 0.3625 0.5001 + 7481TIP3 H244463 4.886 4.958 9.848 -0.7147 -0.7914 0.4108 + 7482TIP3 OH244464 4.583 4.542 7.104 0.5539 0.5587 0.5346 + 7482TIP3 H144465 4.583 4.483 7.029 0.0413 -0.8849 1.6191 + 7482TIP3 H244466 4.495 4.578 7.107 0.7435 1.0593 0.1137 + 7483TIP3 OH244467 6.344 0.497 1.542 0.2847 -0.1174 0.0840 + 7483TIP3 H144468 6.269 0.554 1.560 1.6088 1.8933 -0.4672 + 7483TIP3 H244469 6.329 0.465 1.453 0.7362 1.4935 -0.6243 + 7484TIP3 OH244470 4.319 5.539 9.644 -0.6077 0.6235 0.0986 + 7484TIP3 H144471 4.338 5.631 9.662 0.3508 0.3507 0.5366 + 7484TIP3 H244472 4.404 5.496 9.644 -1.2021 -0.7386 2.5477 + 7485TIP3 OH244473 5.779 7.456 1.585 -0.2601 0.1842 0.4177 + 7485TIP3 H144474 5.827 7.492 1.510 -0.9166 -0.7058 -0.4533 + 7485TIP3 H244475 5.846 7.410 1.636 -0.0635 -0.5524 -0.4769 + 7486TIP3 OH244476 0.204 7.570 0.916 -0.4764 -0.4658 -0.0306 + 7486TIP3 H144477 0.166 7.508 0.978 1.4293 -2.0813 -0.3995 + 7486TIP3 H244478 0.298 7.568 0.935 0.4300 -2.1672 -3.8406 + 7487TIP3 OH244479 4.897 7.279 0.558 -0.1580 -0.0630 -0.1168 + 7487TIP3 H144480 4.933 7.304 0.644 2.5402 -2.8167 -0.2946 + 7487TIP3 H244481 4.824 7.220 0.579 1.4568 -1.9683 0.3904 + 7488TIP3 OH244482 7.279 0.996 9.331 -0.6448 -0.0596 -0.4079 + 7488TIP3 H144483 7.347 1.043 9.283 -0.0959 0.0289 0.4411 + 7488TIP3 H244484 7.326 0.947 9.398 -1.4521 0.5805 0.6660 + 7489TIP3 OH244485 7.318 0.493 2.763 0.0689 0.1771 0.0848 + 7489TIP3 H144486 7.233 0.520 2.800 -0.6537 -0.7550 -0.8584 + 7489TIP3 H244487 7.379 0.504 2.836 -1.3615 -1.9159 1.7449 + 7490TIP3 OH244488 5.269 3.982 2.347 -0.4888 0.3560 -0.4766 + 7490TIP3 H144489 5.304 4.026 2.424 -1.8604 -1.0691 1.0516 + 7490TIP3 H244490 5.244 3.895 2.378 -1.9385 0.0378 -2.3122 + 7491TIP3 OH244491 5.597 6.010 8.254 0.1204 -0.7670 -0.1268 + 7491TIP3 H144492 5.633 6.001 8.342 -1.3166 0.2558 0.6269 + 7491TIP3 H244493 5.539 5.934 8.244 -0.8660 -0.1179 0.4434 + 7492TIP3 OH244494 5.181 7.335 2.609 -0.4517 -0.1470 -0.4109 + 7492TIP3 H144495 5.265 7.295 2.630 0.7987 1.3320 -2.1516 + 7492TIP3 H244496 5.132 7.266 2.564 0.6642 -0.4838 -1.1662 + 7493TIP3 OH244497 5.866 6.116 7.950 0.2972 -0.3451 -0.0906 + 7493TIP3 H144498 5.902 6.027 7.950 1.3794 0.0802 -1.3750 + 7493TIP3 H244499 5.778 6.105 7.986 0.4567 -1.9146 -0.1035 + 7494TIP3 OH244500 1.894 5.347 1.501 -0.0457 -0.0404 -0.0039 + 7494TIP3 H144501 1.827 5.372 1.565 -0.8518 -2.4025 0.1844 + 7494TIP3 H244502 1.864 5.263 1.467 2.5081 -0.8771 -0.3980 + 7495TIP3 OH244503 0.576 2.884 1.103 0.2514 -0.0443 -0.3084 + 7495TIP3 H144504 0.591 2.844 1.189 -1.5394 1.3890 0.7571 + 7495TIP3 H244505 0.620 2.969 1.108 -1.4167 0.8493 -0.0497 + 7496TIP3 OH244506 1.191 4.717 1.175 0.2666 0.7295 0.3275 + 7496TIP3 H144507 1.183 4.705 1.081 0.2450 -0.0409 0.4137 + 7496TIP3 H244508 1.150 4.638 1.212 0.5770 0.8608 0.9692 + 7497TIP3 OH244509 1.557 0.188 3.383 0.2569 0.1194 0.0239 + 7497TIP3 H144510 1.548 0.121 3.316 -1.7591 0.5895 -0.2282 + 7497TIP3 H244511 1.557 0.271 3.334 -0.6866 0.4398 0.5462 + 7498TIP3 OH244512 4.929 0.273 7.222 -0.4730 -0.0138 -0.4348 + 7498TIP3 H144513 4.941 0.330 7.146 -2.3289 -0.9449 -1.4651 + 7498TIP3 H244514 4.858 0.214 7.198 -0.2677 -1.1646 1.5574 + 7499TIP3 OH244515 5.415 7.270 9.175 -0.3337 -0.1477 0.0051 + 7499TIP3 H144516 5.434 7.189 9.128 -0.5732 0.2041 -0.6991 + 7499TIP3 H244517 5.344 7.312 9.126 -0.0561 0.6067 0.2278 + 7500TIP3 OH244518 1.574 2.650 1.959 -0.2410 0.5259 0.3315 + 7500TIP3 H144519 1.544 2.673 2.047 -0.1577 0.3821 0.3987 + 7500TIP3 H244520 1.620 2.566 1.971 0.8306 1.0992 0.3586 + 7501TIP3 OH244521 5.082 2.821 2.162 -0.5544 0.3575 -0.1577 + 7501TIP3 H144522 5.121 2.909 2.162 -2.2292 1.1321 0.2549 + 7501TIP3 H244523 5.128 2.775 2.092 -1.3215 2.3553 -2.0873 + 7502TIP3 OH244524 5.404 5.551 8.392 0.3751 0.2161 -0.1424 + 7502TIP3 H144525 5.406 5.457 8.378 1.3079 0.2869 -0.5561 + 7502TIP3 H244526 5.346 5.563 8.467 -0.3059 -0.6235 -0.5233 + 7503TIP3 OH244527 3.770 3.175 1.088 -0.1543 0.1872 -0.2364 + 7503TIP3 H144528 3.682 3.161 1.124 -0.1213 -0.7386 -0.4877 + 7503TIP3 H244529 3.757 3.240 1.019 -0.5526 0.4540 0.0822 + 7504TIP3 OH244530 1.837 6.614 2.047 0.0537 -0.1880 0.5671 + 7504TIP3 H144531 1.836 6.611 1.951 -1.6399 0.4205 0.5333 + 7504TIP3 H244532 1.802 6.529 2.074 -1.3486 0.3770 0.5862 + 7505TIP3 OH244533 5.525 5.126 8.549 0.3571 -0.0801 -0.4059 + 7505TIP3 H144534 5.467 5.189 8.504 0.0964 -0.3150 -0.4014 + 7505TIP3 H244535 5.604 5.176 8.567 0.5936 -0.0749 -1.4200 + 7506TIP3 OH244536 4.880 6.155 8.843 -0.3412 -0.5909 0.0828 + 7506TIP3 H144537 4.885 6.250 8.845 1.0998 -0.6654 1.0487 + 7506TIP3 H244538 4.949 6.128 8.783 0.1415 -1.0593 0.8259 + 7507TIP3 OH244539 4.289 7.529 1.223 0.5745 -0.1594 0.4729 + 7507TIP3 H144540 4.205 7.529 1.268 0.6210 -0.6244 0.5677 + 7507TIP3 H244541 4.349 7.485 1.284 1.2641 1.5457 1.0896 + 7508TIP3 OH244542 0.181 4.930 8.213 -0.3736 0.0429 -0.2385 + 7508TIP3 H144543 0.110 4.980 8.254 -1.5804 -1.1904 -0.7674 + 7508TIP3 H244544 0.172 4.948 8.119 -3.0113 -3.6777 -0.8928 + 7509TIP3 OH244545 0.675 3.449 1.536 0.0056 -0.3482 -0.3537 + 7509TIP3 H144546 0.655 3.356 1.544 -0.9832 -0.0390 1.2364 + 7509TIP3 H244547 0.636 3.475 1.452 2.2108 -1.7788 -1.9184 + 7510TIP3 OH244548 4.645 0.911 7.743 -0.1892 0.1927 0.0631 + 7510TIP3 H144549 4.618 0.874 7.659 0.9403 0.0239 -0.2472 + 7510TIP3 H244550 4.625 1.004 7.736 0.1405 0.2220 -0.4943 + 7511TIP3 OH244551 5.462 3.583 9.521 0.1279 0.2582 0.1686 + 7511TIP3 H144552 5.515 3.531 9.459 -0.0473 1.0515 -0.6666 + 7511TIP3 H244553 5.419 3.518 9.576 1.3598 -0.4341 0.3659 + 7512TIP3 OH244554 2.122 1.894 8.486 -0.4966 -0.0889 -0.6247 + 7512TIP3 H144555 2.079 1.934 8.562 -2.1757 -0.3459 -1.3891 + 7512TIP3 H244556 2.186 1.833 8.523 -1.0193 0.0732 0.5795 + 7513TIP3 OH244557 0.931 0.205 0.896 -0.1706 0.4956 0.5009 + 7513TIP3 H144558 0.914 0.299 0.902 0.6943 0.6867 0.1538 + 7513TIP3 H244559 1.019 0.199 0.857 -0.4809 -0.4619 -0.0902 + 7514TIP3 OH244560 3.946 2.631 7.388 -0.2923 0.1301 0.0524 + 7514TIP3 H144561 3.854 2.604 7.377 0.1428 -1.1593 -0.6876 + 7514TIP3 H244562 3.987 2.611 7.303 0.1910 2.9063 -0.4703 + 7515TIP3 OH244563 4.404 2.482 2.665 -0.2729 0.3416 0.2569 + 7515TIP3 H144564 4.469 2.504 2.732 0.2772 0.9051 -0.4540 + 7515TIP3 H244565 4.454 2.445 2.593 -0.9246 -0.8146 0.3716 + 7516TIP3 OH244566 6.135 7.478 3.474 0.4081 -0.3475 0.5736 + 7516TIP3 H144567 6.140 7.384 3.457 1.6103 -0.4728 1.5047 + 7516TIP3 H244568 6.129 7.485 3.569 -2.5520 0.4520 0.4528 + 7517TIP3 OH244569 5.510 2.854 7.170 0.4355 0.0661 -0.3504 + 7517TIP3 H144570 5.469 2.941 7.175 -0.4908 -0.4038 0.5693 + 7517TIP3 H244571 5.453 2.804 7.112 1.4018 0.2741 -1.5247 + 7518TIP3 OH244572 4.759 4.694 6.519 -0.2130 -0.1023 0.2101 + 7518TIP3 H144573 4.750 4.687 6.424 -1.4022 -1.0151 0.3757 + 7518TIP3 H244574 4.711 4.774 6.542 -0.6543 -0.3454 0.1363 + 7519TIP3 OH244575 5.446 7.114 8.593 -0.0782 0.5138 0.2434 + 7519TIP3 H144576 5.398 7.175 8.536 0.5677 -0.0202 -0.9093 + 7519TIP3 H244577 5.380 7.081 8.654 -0.7688 1.1889 -0.1261 + 7520TIP3 OH244578 1.108 1.464 1.551 -0.2859 -0.1253 -0.3137 + 7520TIP3 H144579 1.068 1.551 1.553 1.0522 0.4916 0.9256 + 7520TIP3 H244580 1.201 1.480 1.566 -0.1314 -1.8291 0.7544 + 7521TIP3 OH244581 0.752 7.011 0.333 -0.6199 -0.2238 0.0007 + 7521TIP3 H144582 0.831 6.973 0.295 -1.7457 -1.5012 -1.1779 + 7521TIP3 H244583 0.762 7.105 0.319 1.5038 -0.1518 1.5477 + 7522TIP3 OH244584 1.683 3.702 1.439 0.3215 0.0181 -0.4759 + 7522TIP3 H144585 1.734 3.633 1.396 0.7216 -0.2246 0.3699 + 7522TIP3 H244586 1.606 3.657 1.474 0.1971 0.1418 -0.5879 + 7523TIP3 OH244587 1.963 1.117 0.338 -0.3043 0.5255 -0.2640 + 7523TIP3 H144588 1.976 1.059 0.263 0.5767 1.7558 -1.0992 + 7523TIP3 H244589 2.014 1.195 0.317 -0.3775 1.0710 1.4365 + 7524TIP3 OH244590 0.809 1.537 2.365 0.4719 0.2437 0.7028 + 7524TIP3 H144591 0.862 1.463 2.393 2.2638 1.1600 -0.0823 + 7524TIP3 H244592 0.748 1.501 2.302 -0.5273 -1.0091 2.3073 + 7525TIP3 OH244593 5.717 5.241 8.301 -0.3815 -0.5147 0.1926 + 7525TIP3 H144594 5.684 5.327 8.328 0.2140 -0.0253 -0.6053 + 7525TIP3 H244595 5.740 5.197 8.384 -0.6143 0.1182 0.6000 + 7526TIP3 OH244596 7.000 4.516 1.057 -0.1867 -0.7824 0.0888 + 7526TIP3 H144597 7.033 4.604 1.041 -1.5264 -0.0171 1.2575 + 7526TIP3 H244598 6.906 4.521 1.036 -0.6230 -1.4724 1.7348 + 7527TIP3 OH244599 1.008 4.809 7.290 0.0020 0.4278 0.0391 + 7527TIP3 H144600 1.030 4.733 7.236 -2.4152 0.6374 -1.4099 + 7527TIP3 H244601 0.919 4.832 7.263 0.0399 2.7668 1.6307 + 7528TIP3 OH244602 1.109 2.031 7.096 0.6903 0.0917 -0.3439 + 7528TIP3 H144603 1.132 2.013 7.005 0.4370 -0.9764 -0.2036 + 7528TIP3 H244604 1.014 2.034 7.097 0.6885 -0.0362 -0.0849 + 7529TIP3 OH244605 6.484 3.951 1.743 -0.3883 0.1981 -0.2676 + 7529TIP3 H144606 6.477 3.934 1.649 -0.0467 -0.6295 -0.1528 + 7529TIP3 H244607 6.575 3.979 1.756 -0.5632 0.7794 -0.2440 + 7530TIP3 OH244608 3.745 3.755 3.033 -0.0259 -0.1754 0.0131 + 7530TIP3 H144609 3.653 3.757 3.059 -0.7186 -0.6123 -2.1332 + 7530TIP3 H244610 3.757 3.835 2.982 -0.0603 -1.3997 -2.0624 + 7531TIP3 OH244611 7.411 6.455 1.783 0.2264 -0.9037 0.2874 + 7531TIP3 H144612 7.328 6.438 1.828 0.0659 -0.4064 0.1851 + 7531TIP3 H244613 7.478 6.434 1.848 -0.0094 0.0910 0.8679 + 7532TIP3 OH244614 0.077 5.773 7.450 0.2763 -0.0838 0.1257 + 7532TIP3 H144615 0.106 5.849 7.400 -0.9162 0.0867 -0.3516 + 7532TIP3 H244616 0.050 5.709 7.384 -1.8002 0.3321 0.4914 + 7533TIP3 OH244617 4.349 5.212 0.085 0.4989 0.6874 0.1157 + 7533TIP3 H144618 4.301 5.286 0.050 0.9366 0.6975 -0.4821 + 7533TIP3 H244619 4.393 5.174 0.009 -2.1956 -2.1055 -0.2598 + 7534TIP3 OH244620 7.495 4.353 1.404 -0.2957 0.1902 -0.3082 + 7534TIP3 H144621 7.456 4.336 1.318 -2.1766 -0.2857 0.5683 + 7534TIP3 H244622 7.563 4.287 1.413 0.4319 0.7158 -1.7069 + 7535TIP3 OH244623 2.071 2.413 9.356 0.1714 -0.9075 -0.3021 + 7535TIP3 H144624 2.067 2.467 9.277 0.0538 -0.4791 -0.0061 + 7535TIP3 H244625 2.107 2.471 9.423 -1.3111 -0.7501 0.3885 + 7536TIP3 OH244626 6.174 3.363 8.461 -0.3598 0.4081 -0.1404 + 7536TIP3 H144627 6.192 3.399 8.374 -0.8961 -0.6075 -0.6806 + 7536TIP3 H244628 6.224 3.282 8.464 -0.0791 0.6037 0.6369 + 7537TIP3 OH244629 4.367 0.179 8.482 0.2877 -0.5663 -0.2416 + 7537TIP3 H144630 4.345 0.232 8.405 -0.2327 -1.3939 -0.6791 + 7537TIP3 H244631 4.346 0.235 8.556 -1.3792 -0.5545 -0.6780 + 7538TIP3 OH244632 2.259 0.591 8.989 0.6411 -0.2526 0.1343 + 7538TIP3 H144633 2.197 0.527 8.954 -0.8571 1.7282 -1.1133 + 7538TIP3 H244634 2.311 0.543 9.053 -0.1174 -2.7671 -1.0296 + 7539TIP3 OH244635 0.635 3.980 2.585 -0.0178 0.4083 -0.5722 + 7539TIP3 H144636 0.574 3.919 2.544 -0.7978 1.2211 -0.6276 + 7539TIP3 H244637 0.651 4.048 2.519 0.5434 0.4842 -0.3692 + 7540TIP3 OH244638 2.603 5.336 1.146 0.2734 0.0986 -0.6505 + 7540TIP3 H144639 2.642 5.422 1.158 0.3750 0.4741 -3.2531 + 7540TIP3 H244640 2.613 5.317 1.053 0.1303 -2.6865 -0.2010 + 7541TIP3 OH244641 0.347 6.358 6.851 -0.0359 -0.2763 0.0352 + 7541TIP3 H144642 0.362 6.359 6.756 1.2095 -0.9843 0.1997 + 7541TIP3 H244643 0.296 6.437 6.868 -0.4653 -0.2440 -1.2469 + 7542TIP3 OH244644 5.651 2.338 9.078 -0.4809 -0.2439 0.5618 + 7542TIP3 H144645 5.708 2.332 9.001 -1.6896 0.8579 -0.4629 + 7542TIP3 H244646 5.697 2.399 9.136 0.5043 -1.1796 0.7964 + 7543TIP3 OH244647 4.318 5.090 1.747 0.0898 0.4476 0.1853 + 7543TIP3 H144648 4.232 5.103 1.706 0.7225 1.6634 -0.8067 + 7543TIP3 H244649 4.358 5.020 1.697 -0.0649 0.3176 0.2415 + 7544TIP3 OH244650 1.706 2.423 1.572 -0.9652 0.6461 0.1144 + 7544TIP3 H144651 1.796 2.407 1.543 -0.8623 -0.9976 1.2099 + 7544TIP3 H244652 1.679 2.502 1.524 0.9651 1.0485 -0.4028 + 7545TIP3 OH244653 1.443 1.155 1.846 -0.0756 0.6426 -0.2045 + 7545TIP3 H144654 1.440 1.251 1.843 -2.0808 0.6532 0.5230 + 7545TIP3 H244655 1.351 1.129 1.858 -0.0346 -1.5151 -3.4367 + 7546TIP3 OH244656 4.799 0.844 9.160 -0.1423 -0.2338 -0.0274 + 7546TIP3 H144657 4.803 0.785 9.236 -1.7629 -1.0385 -0.5133 + 7546TIP3 H244658 4.758 0.792 9.091 -1.3149 1.3344 -0.5869 + 7547TIP3 OH244659 2.095 0.998 1.473 0.1340 -0.0854 -0.3478 + 7547TIP3 H144660 2.131 1.041 1.550 0.2790 -1.0134 0.1161 + 7547TIP3 H244661 2.047 0.922 1.507 -0.1637 -0.2690 -1.1373 + 7548TIP3 OH244662 0.468 6.577 0.499 0.7030 0.8053 0.3924 + 7548TIP3 H144663 0.525 6.501 0.510 -0.5118 0.0075 1.2620 + 7548TIP3 H244664 0.404 6.571 0.569 -1.1143 1.1119 -1.1466 + 7549TIP3 OH244665 7.101 2.522 8.446 -1.1612 0.1015 -0.2963 + 7549TIP3 H144666 7.015 2.518 8.406 -1.0587 1.0366 -0.6522 + 7549TIP3 H244667 7.090 2.581 8.520 -0.1828 2.9376 -2.2281 + 7550TIP3 OH244668 7.127 3.432 1.214 0.4299 -0.2855 0.0382 + 7550TIP3 H144669 7.199 3.485 1.247 -0.1225 0.3571 0.2446 + 7550TIP3 H244670 7.050 3.465 1.260 -0.1772 -0.1842 -1.0160 + 7551TIP3 OH244671 1.008 0.301 1.227 -0.2578 0.0267 -0.2050 + 7551TIP3 H144672 1.096 0.336 1.218 0.0227 -0.3989 0.8116 + 7551TIP3 H244673 1.013 0.213 1.189 -0.3701 0.1805 -0.5826 + 7552TIP3 OH244674 1.372 3.374 8.140 0.0447 0.5232 0.5395 + 7552TIP3 H144675 1.422 3.318 8.080 1.7752 2.1594 0.3461 + 7552TIP3 H244676 1.283 3.340 8.136 0.7512 -1.3534 -0.5738 + 7553TIP3 OH244677 5.985 3.735 0.451 0.1199 0.1316 0.1757 + 7553TIP3 H144678 5.966 3.745 0.545 -0.5485 -0.3925 0.1073 + 7553TIP3 H244679 6.054 3.669 0.448 1.5188 1.5104 0.3852 + 7554TIP3 OH244680 4.177 6.170 2.716 -0.7659 -0.1521 0.1519 + 7554TIP3 H144681 4.109 6.223 2.675 -0.2699 -0.1583 -0.7290 + 7554TIP3 H244682 4.131 6.111 2.775 -1.7833 -1.5688 -1.9206 + 7555TIP3 OH244683 5.245 2.797 0.710 -0.0922 0.2461 0.6785 + 7555TIP3 H144684 5.263 2.850 0.632 0.5485 0.1322 0.7406 + 7555TIP3 H244685 5.152 2.778 0.705 -0.3701 1.4992 0.7310 + 7556TIP3 OH244686 2.843 5.055 1.380 -0.2266 0.4130 0.6551 + 7556TIP3 H144687 2.825 4.978 1.325 -0.0928 0.9361 -0.1402 + 7556TIP3 H244688 2.870 5.019 1.464 1.4687 -0.4501 -0.2215 + 7557TIP3 OH244689 5.364 6.566 2.597 -0.3960 0.0316 -0.3865 + 7557TIP3 H144690 5.373 6.505 2.524 -0.1039 0.8380 -1.0434 + 7557TIP3 H244691 5.390 6.516 2.674 0.1276 -0.5774 -0.9494 + 7558TIP3 OH244692 6.430 2.564 0.228 0.1067 0.1592 -0.1113 + 7558TIP3 H144693 6.487 2.558 0.152 -1.0260 -0.9201 -0.9252 + 7558TIP3 H244694 6.408 2.657 0.235 2.3917 0.7231 0.6208 + 7559TIP3 OH244695 2.720 3.913 9.458 0.2876 -0.7201 0.4356 + 7559TIP3 H144696 2.631 3.940 9.481 0.4722 0.2524 0.0547 + 7559TIP3 H244697 2.773 3.991 9.473 0.8197 -0.8140 -0.8482 + 7560TIP3 OH244698 3.487 6.766 8.961 -0.0633 -0.3659 -0.1217 + 7560TIP3 H144699 3.417 6.701 8.952 -1.4707 1.3035 -2.3794 + 7560TIP3 H244700 3.511 6.763 9.054 -0.5883 -3.4928 0.0056 + 7561TIP3 OH244701 6.986 1.376 8.331 -0.1722 0.1530 -0.3839 + 7561TIP3 H144702 6.971 1.399 8.239 -0.9984 0.5167 -0.1703 + 7561TIP3 H244703 6.909 1.324 8.355 -0.9193 1.6585 0.6226 + 7562TIP3 OH244704 1.367 7.252 0.430 -0.3211 -0.0268 -0.0958 + 7562TIP3 H144705 1.335 7.201 0.504 1.1755 -0.1371 0.5099 + 7562TIP3 H244706 1.348 7.343 0.453 -0.0036 -0.0736 0.3639 + 7563TIP3 OH244707 1.149 0.310 7.151 -0.2046 -0.1046 0.0328 + 7563TIP3 H144708 1.072 0.310 7.208 0.0443 0.3838 0.3753 + 7563TIP3 H244709 1.137 0.234 7.094 -1.3911 0.4771 -0.5273 + 7564TIP3 OH244710 1.132 1.348 0.642 -0.2201 0.4966 -0.5393 + 7564TIP3 H144711 1.107 1.408 0.711 -0.9868 1.2220 -1.4172 + 7564TIP3 H244712 1.215 1.382 0.609 -1.1418 1.7162 -1.7096 + 7565TIP3 OH244713 1.266 3.641 0.305 -0.0555 -0.0291 -0.4897 + 7565TIP3 H144714 1.334 3.581 0.274 0.3017 0.4931 -0.7240 + 7565TIP3 H244715 1.220 3.667 0.225 1.7345 2.3988 -0.8443 + 7566TIP3 OH244716 4.872 4.225 0.033 -0.1810 0.3694 -0.3761 + 7566TIP3 H144717 4.843 4.134 0.028 1.2966 -0.0908 -1.5608 + 7566TIP3 H244718 4.811 4.273 -0.023 -1.0285 0.1474 0.3318 + 7567TIP3 OH244719 0.500 6.929 0.222 0.7738 -0.1277 0.3195 + 7567TIP3 H144720 0.572 6.979 0.260 -0.0918 1.5933 -0.1894 + 7567TIP3 H244721 0.425 6.949 0.279 0.4097 -0.8561 0.1018 + 7568TIP3 OH244722 6.172 1.267 9.613 0.3372 -0.2487 -0.1949 + 7568TIP3 H144723 6.249 1.216 9.589 2.4869 2.2915 0.9075 + 7568TIP3 H244724 6.143 1.227 9.696 0.3789 -1.2347 -0.6338 + 7569TIP3 OH244725 2.464 3.157 7.745 0.3429 0.1713 -0.0427 + 7569TIP3 H144726 2.504 3.221 7.685 -0.8651 -0.1001 -1.1952 + 7569TIP3 H244727 2.486 3.072 7.707 -0.2989 -0.0085 -0.0241 + 7570TIP3 OH244728 0.093 2.803 0.137 -0.5744 0.0733 0.0125 + 7570TIP3 H144729 0.099 2.720 0.184 0.6606 -0.3021 -0.7470 + 7570TIP3 H244730 0.007 2.838 0.160 -1.2000 -1.5042 0.2002 + 7571TIP3 OH244731 5.028 1.849 0.820 -0.5517 -0.2799 -0.0795 + 7571TIP3 H144732 5.006 1.940 0.841 -0.9765 -0.7494 1.6739 + 7571TIP3 H244733 5.123 1.844 0.833 -0.7977 -0.5570 1.9518 + 7572TIP3 OH244734 0.180 2.416 1.373 -0.4055 -0.8931 0.1588 + 7572TIP3 H144735 0.268 2.379 1.387 -0.8949 -2.3554 -0.4789 + 7572TIP3 H244736 0.187 2.461 1.288 0.4682 1.4880 1.3821 + 7573TIP3 OH244737 5.949 4.678 7.476 -0.1939 -0.5614 0.0762 + 7573TIP3 H144738 5.984 4.699 7.562 -1.5593 0.1471 0.4928 + 7573TIP3 H244739 5.862 4.642 7.494 0.3353 -2.4608 -0.8867 + 7574TIP3 OH244740 1.388 1.512 2.292 0.1609 0.4021 0.8610 + 7574TIP3 H144741 1.443 1.475 2.362 -0.2593 0.7834 1.3961 + 7574TIP3 H244742 1.349 1.591 2.330 1.4528 1.7238 -0.4429 + 7575TIP3 OH244743 2.245 1.009 1.179 -0.1372 -0.6215 0.1242 + 7575TIP3 H144744 2.177 1.055 1.129 1.1822 1.8142 0.4078 + 7575TIP3 H244745 2.208 1.001 1.267 0.1889 1.4439 0.4991 + 7576TIP3 OH244746 5.406 2.404 9.245 -0.0205 0.0564 0.1109 + 7576TIP3 H144747 5.455 2.461 9.304 0.2437 -0.0056 -0.0503 + 7576TIP3 H244748 5.468 2.379 9.177 -0.0180 -0.7609 0.4017 + 7577TIP3 OH244749 2.871 6.797 0.661 -0.2386 0.1308 -0.8072 + 7577TIP3 H144750 2.946 6.814 0.603 -1.5552 1.2343 -2.2989 + 7577TIP3 H244751 2.861 6.878 0.710 -0.1520 -0.2052 -0.2308 + 7578TIP3 OH244752 4.949 1.440 0.725 0.6663 0.2465 -0.4812 + 7578TIP3 H144753 4.971 1.485 0.643 0.6907 0.0169 -0.6019 + 7578TIP3 H244754 4.884 1.496 0.766 -0.7639 -0.5590 -1.5505 + 7579TIP3 OH244755 6.412 1.473 8.520 0.0671 0.2244 -0.0400 + 7579TIP3 H144756 6.408 1.433 8.607 -2.1908 0.4822 0.0264 + 7579TIP3 H244757 6.483 1.536 8.526 -0.7296 1.0097 1.9917 + 7580TIP3 OH244758 1.920 5.378 0.695 0.7483 0.6718 -0.3297 + 7580TIP3 H144759 1.865 5.371 0.773 2.2721 -0.8181 0.6915 + 7580TIP3 H244760 1.938 5.472 0.687 -0.9918 1.0698 -0.0643 + 7581TIP3 OH244761 4.843 6.770 1.921 -0.7057 0.3657 -0.3774 + 7581TIP3 H144762 4.921 6.716 1.909 -1.6757 -0.8026 -1.8116 + 7581TIP3 H244763 4.815 6.752 2.010 -0.2975 -0.5571 -0.4222 + 7582TIP3 OH244764 4.203 0.866 9.606 -0.3797 -0.2241 -0.0498 + 7582TIP3 H144765 4.121 0.855 9.558 -1.7268 -1.4417 2.3446 + 7582TIP3 H244766 4.271 0.854 9.540 -2.0815 -0.2157 -1.9263 + 7583TIP3 OH244767 0.020 6.950 1.064 0.0688 -0.8205 -0.1445 + 7583TIP3 H144768 0.041 6.866 1.104 0.4232 -1.7512 -2.1306 + 7583TIP3 H244769 0.010 6.930 0.971 0.3928 1.3832 -0.7135 + 7584TIP3 OH244770 5.430 0.162 1.371 0.1514 -0.9657 -0.1717 + 7584TIP3 H144771 5.512 0.118 1.394 0.3924 -0.0259 0.8588 + 7584TIP3 H244772 5.456 0.254 1.358 -0.7957 -0.5611 0.6533 + 7585TIP3 OH244773 4.343 7.179 1.644 0.0245 -0.4089 -0.1529 + 7585TIP3 H144774 4.389 7.206 1.724 -0.1446 -0.5217 -0.0183 + 7585TIP3 H244775 4.379 7.092 1.624 -0.7975 -0.9190 0.4813 + 7586TIP3 OH244776 0.743 1.982 1.587 0.1357 -0.0078 -0.1445 + 7586TIP3 H144777 0.732 2.077 1.577 -0.0092 0.1779 1.4825 + 7586TIP3 H244778 0.655 1.949 1.600 0.2299 -0.3056 -0.2688 + 7587TIP3 OH244779 6.245 3.951 0.419 -0.4812 0.0256 -0.1437 + 7587TIP3 H144780 6.186 3.887 0.380 -0.7762 -0.1716 0.6274 + 7587TIP3 H244781 6.273 4.005 0.345 1.9840 -2.6743 -1.3524 + 7588TIP3 OH244782 0.034 2.860 2.652 -0.0767 -0.6280 0.2003 + 7588TIP3 H144783 0.091 2.935 2.635 -1.6631 0.0698 -2.8644 + 7588TIP3 H244784 0.028 2.855 2.747 2.4809 1.2175 0.5718 + 7589TIP3 OH244785 2.949 5.825 8.991 -0.2967 0.6407 0.4769 + 7589TIP3 H144786 2.894 5.896 8.958 -0.1946 -0.1255 -1.4482 + 7589TIP3 H244787 3.039 5.857 8.980 -0.2652 0.4410 0.1572 + 7590TIP3 OH244788 4.359 7.535 8.104 -0.1512 0.3677 0.1100 + 7590TIP3 H144789 4.282 7.488 8.139 0.3627 0.9398 2.1162 + 7590TIP3 H244790 4.322 7.603 8.049 -1.2342 1.6170 2.2515 + 7591TIP3 OH244791 4.480 7.461 7.784 0.2788 -0.1309 -0.2287 + 7591TIP3 H144792 4.537 7.425 7.852 -0.9528 0.8808 1.4182 + 7591TIP3 H244793 4.500 7.555 7.783 0.2887 -0.1266 -1.3116 + 7592TIP3 OH244794 5.045 6.692 8.372 -0.3069 -0.0546 -0.4829 + 7592TIP3 H144795 5.085 6.740 8.300 0.0176 0.7414 0.2105 + 7592TIP3 H244796 5.115 6.635 8.405 -0.1578 0.2873 -0.1930 + 7593TIP3 OH244797 3.293 1.820 8.183 -0.4042 0.3378 -0.8413 + 7593TIP3 H144798 3.224 1.782 8.128 -0.7052 0.3138 -0.4443 + 7593TIP3 H244799 3.360 1.752 8.186 -0.1471 0.5448 -1.6205 + 7594TIP3 OH244800 7.392 1.109 1.397 0.3425 -0.6070 -0.2077 + 7594TIP3 H144801 7.326 1.066 1.343 0.1915 -1.8882 0.9286 + 7594TIP3 H244802 7.469 1.053 1.390 0.5382 -0.4209 0.3379 + 7595TIP3 OH244803 4.738 6.277 1.213 -0.6387 -0.4941 0.2996 + 7595TIP3 H144804 4.805 6.258 1.279 -0.7433 1.8178 1.1644 + 7595TIP3 H244805 4.663 6.308 1.264 -1.3822 -0.4256 -0.8116 + 7596TIP3 OH244806 6.055 3.241 3.159 0.2838 -0.4860 -0.2483 + 7596TIP3 H144807 6.005 3.160 3.162 -1.9087 0.8164 0.7320 + 7596TIP3 H244808 6.009 3.300 3.219 1.0757 1.8775 -1.8117 + 7597TIP3 OH244809 7.074 5.451 8.294 -0.4835 -0.3972 0.1850 + 7597TIP3 H144810 7.064 5.481 8.384 -1.6133 -0.3538 0.0540 + 7597TIP3 H244811 6.996 5.484 8.249 -0.7799 -1.8530 -0.4163 + 7598TIP3 OH244812 1.392 7.240 9.698 -0.1008 0.3836 0.2219 + 7598TIP3 H144813 1.413 7.279 9.783 0.8391 -0.4079 0.3691 + 7598TIP3 H244814 1.473 7.196 9.672 -0.1426 1.2268 -1.4289 + 7599TIP3 OH244815 3.348 7.032 9.009 -0.7659 0.0844 0.3942 + 7599TIP3 H144816 3.371 6.942 8.986 0.2112 0.0119 1.5495 + 7599TIP3 H244817 3.426 7.066 9.053 -1.7261 0.9553 1.4628 + 7600TIP3 OH244818 6.982 0.734 1.458 0.1758 -0.1856 0.4469 + 7600TIP3 H144819 6.988 0.706 1.366 1.0926 -0.9729 0.7377 + 7600TIP3 H244820 7.009 0.826 1.456 1.3363 -0.5198 0.0817 + 7601TIP3 OH244821 1.276 2.795 2.384 -0.6697 -0.5879 0.1156 + 7601TIP3 H144822 1.317 2.825 2.464 -0.6944 0.1965 -0.1546 + 7601TIP3 H244823 1.288 2.700 2.384 -0.7274 -0.5971 1.0680 + 7602TIP3 OH244824 0.836 5.265 9.027 0.0282 0.2359 0.5466 + 7602TIP3 H144825 0.889 5.337 8.992 -1.6192 1.2262 -0.0357 + 7602TIP3 H244826 0.761 5.260 8.968 -1.8039 0.5648 2.7101 + 7603TIP3 OH244827 0.028 7.419 2.338 -0.5321 0.1003 -0.1581 + 7603TIP3 H144828 0.114 7.438 2.375 0.4208 -1.5054 -1.4302 + 7603TIP3 H244829 -0.014 7.360 2.401 1.0221 -2.5055 -1.4166 + 7604TIP3 OH244830 6.111 6.037 0.803 -0.4872 -1.4008 0.4934 + 7604TIP3 H144831 6.095 5.945 0.822 0.7724 -1.5139 1.0718 + 7604TIP3 H244832 6.187 6.060 0.856 -0.9806 0.0666 0.6042 + 7605TIP3 OH244833 0.930 7.062 1.452 0.4269 0.0344 0.0810 + 7605TIP3 H144834 1.005 7.093 1.402 1.2088 -0.8310 0.6912 + 7605TIP3 H244835 0.890 6.995 1.397 1.4853 -1.1605 0.7096 + 7606TIP3 OH244836 1.605 1.546 8.642 0.1560 0.0112 -0.1389 + 7606TIP3 H144837 1.684 1.493 8.639 -0.6389 -1.1803 -0.7633 + 7606TIP3 H244838 1.591 1.563 8.736 -0.2565 -1.9817 0.2025 + 7607TIP3 OH244839 1.209 0.015 8.976 0.2939 0.6122 -0.1648 + 7607TIP3 H144840 1.177 -0.029 9.055 -0.4754 -0.7720 -1.1939 + 7607TIP3 H244841 1.275 0.076 9.008 0.3250 -0.2173 1.5068 + 7608TIP3 OH244842 2.267 6.410 1.694 -0.1101 0.0458 0.1469 + 7608TIP3 H144843 2.316 6.473 1.643 1.1062 -0.8889 0.1284 + 7608TIP3 H244844 2.236 6.346 1.630 0.5496 -0.5733 0.4439 + 7609TIP3 OH244845 2.254 4.573 9.777 0.4562 0.2792 0.3901 + 7609TIP3 H144846 2.346 4.584 9.753 -0.0558 -0.5606 -2.3721 + 7609TIP3 H244847 2.212 4.656 9.754 0.3193 0.2491 0.5256 + 7610TIP3 OH244848 1.061 2.939 6.805 0.5269 -0.3859 -0.0135 + 7610TIP3 H144849 1.145 2.896 6.816 1.5723 1.4746 -0.3439 + 7610TIP3 H244850 1.082 3.026 6.772 -1.5065 0.2770 0.2653 + 7611TIP3 OH244851 0.845 1.224 1.422 -0.1344 0.5656 0.7460 + 7611TIP3 H144852 0.756 1.255 1.406 1.2731 3.4260 -3.4476 + 7611TIP3 H244853 0.884 1.292 1.477 -0.2563 -0.3052 1.9505 + 7612TIP3 OH244854 0.974 0.176 7.882 -0.1029 -0.4965 0.2125 + 7612TIP3 H144855 0.934 0.257 7.850 -0.2021 -0.9270 -0.8092 + 7612TIP3 H244856 1.020 0.141 7.806 1.2171 -0.6354 1.0459 + 7613TIP3 OH244857 4.268 5.186 1.380 -0.2792 0.5993 -0.2433 + 7613TIP3 H144858 4.275 5.144 1.295 1.3562 0.6243 -0.1546 + 7613TIP3 H244859 4.271 5.280 1.361 -0.4864 0.6171 -0.1933 + 7614TIP3 OH244860 6.323 1.539 2.281 -0.3088 0.2922 -0.1095 + 7614TIP3 H144861 6.384 1.610 2.297 -1.1070 0.8561 0.5635 + 7614TIP3 H244862 6.351 1.470 2.342 1.4083 -0.6153 -1.8358 + 7615TIP3 OH244863 3.874 7.096 8.433 0.0789 -0.3465 0.1155 + 7615TIP3 H144864 3.830 7.085 8.518 -1.2349 -1.7079 -0.6938 + 7615TIP3 H244865 3.804 7.117 8.372 0.6646 -1.5987 -1.0364 + 7616TIP3 OH244866 0.532 0.448 2.531 0.1296 -0.1959 0.1818 + 7616TIP3 H144867 0.474 0.518 2.560 1.7762 0.4671 2.0848 + 7616TIP3 H244868 0.473 0.378 2.504 -1.6141 0.1850 2.6330 + 7617TIP3 OH244869 2.475 1.773 7.749 -0.2473 0.0301 0.2722 + 7617TIP3 H144870 2.490 1.758 7.656 -1.1171 0.0145 0.1263 + 7617TIP3 H244871 2.562 1.777 7.787 0.1317 0.4675 -0.6162 + 7618TIP3 OH244872 6.466 2.001 0.031 -0.3503 -0.0352 -0.2328 + 7618TIP3 H144873 6.550 2.048 0.022 -0.3077 -0.2954 -1.2387 + 7618TIP3 H244874 6.407 2.047 -0.028 -0.1828 -1.5171 -1.6015 + 7619TIP3 OH244875 0.786 1.646 0.479 -0.5927 0.0376 -0.0770 + 7619TIP3 H144876 0.719 1.598 0.529 -1.8642 1.3692 -0.4150 + 7619TIP3 H244877 0.788 1.602 0.394 1.1231 -1.8370 0.8417 + 7620TIP3 OH244878 5.652 6.210 0.239 -0.8339 -0.1595 0.2980 + 7620TIP3 H144879 5.566 6.203 0.197 -0.6049 1.4998 -0.5430 + 7620TIP3 H244880 5.699 6.133 0.209 -2.0309 -1.1192 0.8081 + 7621TIP3 OH244881 4.173 6.052 7.727 0.1348 0.3399 0.9650 + 7621TIP3 H144882 4.104 5.986 7.724 1.1668 -0.9975 3.5626 + 7621TIP3 H244883 4.151 6.107 7.802 0.1843 1.9806 -0.1753 + 7622TIP3 OH244884 3.149 4.771 2.840 -0.0995 -0.2213 0.3176 + 7622TIP3 H144885 3.211 4.718 2.789 -2.2113 -1.6807 -0.8868 + 7622TIP3 H244886 3.128 4.716 2.916 0.8264 0.7125 1.2743 + 7623TIP3 OH244887 6.816 2.347 0.138 -0.0227 -0.0544 -0.2829 + 7623TIP3 H144888 6.821 2.271 0.081 -2.9074 0.0321 -0.8035 + 7623TIP3 H244889 6.751 2.405 0.097 1.0046 2.0367 0.8373 + 7624TIP3 OH244890 1.360 6.312 1.330 -0.4978 -0.0778 -0.6567 + 7624TIP3 H144891 1.270 6.332 1.355 -0.1054 -0.9476 1.6763 + 7624TIP3 H244892 1.368 6.217 1.338 1.2429 0.1759 1.6701 + 7625TIP3 OH244893 2.741 5.361 8.158 -0.6444 0.5321 -0.0194 + 7625TIP3 H144894 2.825 5.388 8.196 0.4140 -1.4503 -0.8166 + 7625TIP3 H244895 2.713 5.437 8.107 2.6609 0.0126 -2.9506 + 7626TIP3 OH244896 4.724 6.640 9.600 -0.4292 0.2393 -0.0646 + 7626TIP3 H144897 4.649 6.648 9.542 -0.1867 1.5368 -0.2231 + 7626TIP3 H244898 4.750 6.730 9.619 -0.0403 -0.1631 1.4613 + 7627TIP3 OH244899 0.517 6.523 9.294 -0.1667 -0.7416 -0.2906 + 7627TIP3 H144900 0.536 6.615 9.313 -2.3099 -0.2914 -0.0222 + 7627TIP3 H244901 0.545 6.476 9.372 0.4685 -0.2620 -0.2205 + 7628TIP3 OH244902 7.420 2.403 0.022 0.0603 0.0989 0.1614 + 7628TIP3 H144903 7.426 2.490 0.061 1.5227 0.1773 -0.1842 + 7628TIP3 H244904 7.474 2.408 -0.057 -0.6400 -0.8448 -0.4022 + 7629TIP3 OH244905 3.964 1.235 9.876 0.2741 0.1185 -0.3323 + 7629TIP3 H144906 3.956 1.160 9.816 -1.9638 0.2528 -0.2816 + 7629TIP3 H244907 3.875 1.249 9.908 1.0341 1.4779 1.3104 + 7630TIP3 OH244908 2.955 5.604 9.506 -0.3092 0.0045 0.0823 + 7630TIP3 H144909 2.982 5.647 9.425 -1.1212 0.0845 -0.1522 + 7630TIP3 H244910 2.866 5.574 9.489 -0.7575 0.6386 1.1861 + 7631TIP3 OH244911 4.409 1.726 8.530 -0.0440 -0.1280 -0.4245 + 7631TIP3 H144912 4.313 1.722 8.539 0.0222 -0.1111 0.3998 + 7631TIP3 H244913 4.427 1.690 8.443 -0.5933 -2.9465 0.5312 + 7632TIP3 OH244914 2.834 3.180 9.653 -0.0999 -0.1784 -0.2435 + 7632TIP3 H144915 2.829 3.270 9.685 0.7621 -0.4028 0.5455 + 7632TIP3 H244916 2.903 3.182 9.586 -0.7469 -0.0633 -0.9243 + 7633TIP3 OH244917 5.998 2.691 0.645 0.1306 0.0009 -0.2008 + 7633TIP3 H144918 6.034 2.710 0.559 -0.2631 0.6211 -0.2361 + 7633TIP3 H244919 5.979 2.598 0.644 -1.6112 0.3302 -1.4537 + 7634TIP3 OH244920 2.846 7.073 1.178 0.1719 0.1412 -0.3606 + 7634TIP3 H144921 2.937 7.046 1.166 0.0445 -1.0700 1.0658 + 7634TIP3 H244922 2.841 7.159 1.136 1.5272 -0.4911 -1.9525 + 7635TIP3 OH244923 0.969 1.610 0.668 -0.1553 -0.0220 -0.0704 + 7635TIP3 H144924 0.940 1.676 0.730 -0.2672 1.4677 -1.6469 + 7635TIP3 H244925 0.901 1.609 0.600 1.7304 1.0970 -2.0753 + 7636TIP3 OH244926 7.334 7.143 3.036 -0.4781 -0.0283 0.0309 + 7636TIP3 H144927 7.285 7.083 2.979 0.2671 -0.3102 -0.3290 + 7636TIP3 H244928 7.267 7.192 3.083 -1.1103 -0.9446 0.1190 + 7637TIP3 OH244929 7.253 4.095 9.007 -0.2287 -0.8650 -0.5531 + 7637TIP3 H144930 7.200 4.155 8.955 0.3762 -0.5373 -0.7971 + 7637TIP3 H244931 7.225 4.008 8.980 -0.9170 -0.6964 -0.3952 + 7638TIP3 OH244932 4.601 0.754 0.589 -0.0630 -0.5060 0.0680 + 7638TIP3 H144933 4.601 0.810 0.667 -0.2252 -2.6249 1.6820 + 7638TIP3 H244934 4.511 0.757 0.557 -0.1277 -0.0545 0.2889 + 7639TIP3 OH244935 0.028 2.534 9.858 -0.2184 -0.3805 -0.3786 + 7639TIP3 H144936 0.071 2.618 9.840 -0.6149 -0.2998 -0.9849 + 7639TIP3 H244937 -0.034 2.523 9.786 -1.6357 -0.2209 0.7750 + 7640TIP3 OH244938 6.193 4.527 2.023 0.5355 0.6367 -0.2124 + 7640TIP3 H144939 6.226 4.457 2.080 0.5565 1.0576 0.3119 + 7640TIP3 H244940 6.251 4.525 1.947 -0.3486 -0.8467 -0.8875 + 7641TIP3 OH244941 2.119 5.726 7.634 -0.4525 0.1794 0.4735 + 7641TIP3 H144942 2.177 5.756 7.565 -0.4535 -2.0163 -0.5598 + 7641TIP3 H244943 2.053 5.795 7.641 -0.0446 0.7943 -1.2174 + 7642TIP3 OH244944 4.696 6.434 1.678 -0.2012 -0.0607 -0.3199 + 7642TIP3 H144945 4.611 6.401 1.709 -0.1250 -1.0478 -1.1118 + 7642TIP3 H244946 4.674 6.510 1.624 -0.5702 -0.2836 -0.4838 + 7643TIP3 OH244947 3.928 3.247 1.322 -0.0690 0.0214 -0.0497 + 7643TIP3 H144948 3.948 3.266 1.230 2.5044 0.1777 0.4671 + 7643TIP3 H244949 3.887 3.161 1.320 -0.8432 0.3894 -1.4013 + 7644TIP3 OH244950 3.145 5.481 0.404 0.6544 -0.5321 -0.2888 + 7644TIP3 H144951 3.056 5.463 0.435 0.1877 0.4288 -1.0288 + 7644TIP3 H244952 3.196 5.493 0.483 -0.0721 -0.2110 0.1429 + 7645TIP3 OH244953 4.401 4.110 9.761 0.1256 0.3024 0.1204 + 7645TIP3 H144954 4.382 4.090 9.670 1.1376 -0.7514 0.1147 + 7645TIP3 H244955 4.479 4.166 9.758 0.7820 -0.5769 0.3583 + 7646TIP3 OH244956 1.268 3.504 1.124 -0.3450 0.3207 -0.2410 + 7646TIP3 H144957 1.192 3.493 1.067 -1.1531 1.0531 0.6485 + 7646TIP3 H244958 1.237 3.477 1.210 1.0708 -1.4694 -0.2495 + 7647TIP3 OH244959 7.422 1.855 3.321 -0.2519 -0.4306 -0.1051 + 7647TIP3 H144960 7.366 1.797 3.373 -1.3726 0.5938 -0.1435 + 7647TIP3 H244961 7.388 1.847 3.231 1.1343 -1.5405 -0.5639 + 7648TIP3 OH244962 4.026 0.682 9.179 0.0642 0.2404 0.4123 + 7648TIP3 H144963 4.028 0.643 9.092 -1.6142 0.3758 0.2850 + 7648TIP3 H244964 4.051 0.773 9.165 -0.2202 0.2674 0.0586 + 7649TIP3 OH244965 5.971 0.673 9.334 -0.3070 0.0309 0.5366 + 7649TIP3 H144966 5.892 0.619 9.341 -0.2423 0.0065 1.1760 + 7649TIP3 H244967 5.972 0.724 9.414 0.7346 -0.5425 0.9156 + 7650TIP3 OH244968 6.236 7.378 7.677 -0.1583 0.0728 -0.2469 + 7650TIP3 H144969 6.241 7.323 7.599 0.2254 0.4843 -0.5189 + 7650TIP3 H244970 6.325 7.412 7.687 -0.6087 1.4330 -0.6678 + 7651TIP3 OH244971 7.216 6.426 0.078 0.2945 -0.1616 -0.1028 + 7651TIP3 H144972 7.299 6.456 0.115 -0.6610 1.8416 0.5345 + 7651TIP3 H244973 7.173 6.506 0.047 -1.4302 -1.1385 -0.3495 + 7652TIP3 OH244974 6.942 6.125 9.737 0.1889 0.1231 0.4271 + 7652TIP3 H144975 6.910 6.177 9.811 2.0721 -0.7116 1.9055 + 7652TIP3 H244976 7.005 6.065 9.776 -1.6251 -3.1062 -1.2368 + 7653TIP3 OH244977 2.457 1.245 1.082 -0.4974 -0.1007 0.6686 + 7653TIP3 H144978 2.374 1.202 1.063 -1.1082 0.6458 1.5572 + 7653TIP3 H244979 2.438 1.302 1.157 0.4240 1.2545 -0.0857 + 7654TIP3 OH244980 6.894 1.405 2.080 0.4578 0.4737 0.6255 + 7654TIP3 H144981 6.927 1.495 2.069 0.3464 0.4378 -0.0171 + 7654TIP3 H244982 6.972 1.354 2.100 1.0273 0.1780 -2.0593 + 7655TIP3 OH244983 1.336 3.211 8.609 0.1644 0.1152 -0.0246 + 7655TIP3 H144984 1.330 3.189 8.516 -0.3909 3.2732 -0.8626 + 7655TIP3 H244985 1.308 3.131 8.655 -1.5560 -0.8976 -2.6095 + 7656TIP3 OH244986 4.981 6.287 9.681 0.7052 -0.4307 -0.3793 + 7656TIP3 H144987 4.926 6.336 9.620 0.3970 2.5657 2.0206 + 7656TIP3 H244988 4.919 6.238 9.736 0.7100 -0.2771 -0.2347 + 7657TIP3 OH244989 4.056 0.599 9.492 0.0971 0.3845 -0.6548 + 7657TIP3 H144990 3.992 0.547 9.445 0.5872 -0.2338 -0.6434 + 7657TIP3 H244991 4.051 0.686 9.452 0.9246 -0.2733 -2.2594 + 7658TIP3 OH244992 5.944 0.739 2.807 -0.6078 -0.6764 0.1321 + 7658TIP3 H144993 5.949 0.657 2.856 -0.1939 -1.1561 -0.6985 + 7658TIP3 H244994 5.923 0.805 2.873 2.6087 -0.8357 1.5180 + 7659TIP3 OH244995 6.720 4.528 2.210 -0.3794 -0.0137 0.0165 + 7659TIP3 H144996 6.815 4.513 2.213 -0.2894 0.3847 -0.6482 + 7659TIP3 H244997 6.703 4.586 2.284 -0.3695 -1.4078 1.1596 + 7660TIP3 OH244998 3.308 3.323 6.433 -0.3920 -0.5087 0.1740 + 7660TIP3 H144999 3.365 3.372 6.373 1.0597 -0.6253 1.3895 + 7660TIP3 H245000 3.222 3.366 6.425 0.8762 2.5732 1.4370 + 7661TIP3 OH245001 0.650 4.470 7.617 -0.9333 0.0909 0.2875 + 7661TIP3 H145002 0.629 4.563 7.632 -1.9549 -0.1101 0.1638 + 7661TIP3 H245003 0.664 4.463 7.523 -4.6367 -0.5395 -0.3886 + 7662TIP3 OH245004 2.424 7.113 6.063 -0.4141 -0.4103 -0.2002 + 7662TIP3 H145005 2.397 7.133 5.973 -1.7109 -0.4402 0.1643 + 7662TIP3 H245006 2.354 7.149 6.118 1.0768 0.9579 0.9123 + 7663TIP3 OH245007 1.514 7.097 9.957 0.2494 -0.1760 0.1781 + 7663TIP3 H145008 1.502 7.030 9.891 0.4910 0.1744 -0.2276 + 7663TIP3 H245009 1.427 7.110 9.994 0.2475 -0.8831 0.4328 + 7664TIP3 OH245010 5.649 5.833 1.736 -0.3684 0.0499 -0.3743 + 7664TIP3 H145011 5.573 5.788 1.775 -1.2783 1.0504 -0.9440 + 7664TIP3 H245012 5.711 5.841 1.808 -1.6918 1.1449 0.7110 + 7665TIP3 OH245013 3.670 1.660 7.336 -0.2364 0.1577 -0.0360 + 7665TIP3 H145014 3.636 1.575 7.365 0.4470 0.1921 0.9034 + 7665TIP3 H245015 3.761 1.641 7.310 0.5061 0.9039 1.8656 + 7666TIP3 OH245016 4.764 2.594 1.397 -0.1537 0.5285 0.3789 + 7666TIP3 H145017 4.698 2.640 1.344 -0.0375 0.9605 0.6017 + 7666TIP3 H245018 4.730 2.506 1.407 -0.7730 0.7877 0.6170 + 7667TIP3 OH245019 5.140 3.742 1.955 0.0338 -0.4238 0.0481 + 7667TIP3 H145020 5.115 3.650 1.955 2.3361 -1.1171 -0.2992 + 7667TIP3 H245021 5.218 3.746 1.899 -1.0056 2.0619 -1.4477 + 7668TIP3 OH245022 1.387 5.075 1.337 -0.0235 -0.2710 -0.2489 + 7668TIP3 H145023 1.313 5.043 1.286 1.1798 -2.3046 -0.8304 + 7668TIP3 H245024 1.462 5.073 1.277 0.4394 2.4430 0.1037 + 7669TIP3 OH245025 4.706 4.504 6.700 0.1960 0.1789 0.2866 + 7669TIP3 H145026 4.734 4.576 6.644 1.5342 0.1748 0.9048 + 7669TIP3 H245027 4.612 4.519 6.713 0.4965 2.0248 0.6676 + 7670TIP3 OH245028 3.857 6.602 8.511 -0.3422 -0.0158 -0.2159 + 7670TIP3 H145029 3.916 6.626 8.582 2.1375 -0.0534 -2.1534 + 7670TIP3 H245030 3.898 6.527 8.470 -1.0939 0.6904 -2.3723 + 7671TIP3 OH245031 2.791 5.939 1.889 -0.0963 -0.3118 -0.4422 + 7671TIP3 H145032 2.841 5.862 1.917 -2.6991 -2.4543 -1.2162 + 7671TIP3 H245033 2.726 5.951 1.958 -0.9920 -0.1007 -1.3138 + 7672TIP3 OH245034 4.664 4.332 9.821 -0.0961 0.0852 0.0199 + 7672TIP3 H145035 4.696 4.275 9.751 -0.4384 -0.9334 0.6678 + 7672TIP3 H245036 4.726 4.405 9.822 0.0103 0.0334 -1.2177 + 7673TIP3 OH245037 5.639 2.713 9.105 -0.4881 0.2087 0.2172 + 7673TIP3 H145038 5.614 2.672 9.022 0.7941 -0.4692 0.1415 + 7673TIP3 H245039 5.718 2.763 9.084 0.3184 -0.6081 1.1742 + 7674TIP3 OH245040 5.636 1.011 8.573 0.0817 0.0625 0.2461 + 7674TIP3 H145041 5.681 0.991 8.655 2.2991 -1.1229 -1.1745 + 7674TIP3 H245042 5.603 0.926 8.543 -0.0272 0.3551 -0.4703 + 7675TIP3 OH245043 0.238 2.732 1.297 0.3064 -0.0368 0.3403 + 7675TIP3 H145044 0.147 2.713 1.316 -0.0333 0.3565 -0.8092 + 7675TIP3 H245045 0.285 2.651 1.316 -0.2909 -0.2629 0.8547 + 7676TIP3 OH245046 5.691 7.065 1.838 -0.6331 -0.1227 0.4361 + 7676TIP3 H145047 5.613 7.018 1.809 -0.0174 0.3260 -2.2631 + 7676TIP3 H245048 5.667 7.157 1.834 0.0605 0.0370 -0.7144 + 7677TIP3 OH245049 6.611 1.634 7.558 0.4261 0.3418 -0.3979 + 7677TIP3 H145050 6.625 1.548 7.599 -0.4888 -0.6936 -2.1487 + 7677TIP3 H245051 6.522 1.630 7.523 0.2150 2.1878 -0.1435 + 7678TIP3 OH245052 0.685 3.938 9.281 1.1431 -0.7165 0.2832 + 7678TIP3 H145053 0.689 4.009 9.345 -0.0830 -1.0067 0.7193 + 7678TIP3 H245054 0.632 3.973 9.209 -0.5837 -1.5642 1.0725 + 7679TIP3 OH245055 6.234 0.103 8.614 0.2088 0.2899 -0.7488 + 7679TIP3 H145056 6.302 0.098 8.547 3.8132 2.2786 2.3637 + 7679TIP3 H245057 6.218 0.197 8.624 1.2461 0.2531 2.2751 + 7680TIP3 OH245058 5.375 4.158 8.491 0.3363 0.0205 -0.2023 + 7680TIP3 H145059 5.463 4.123 8.501 1.3605 1.8122 -2.1590 + 7680TIP3 H245060 5.376 4.242 8.537 -0.9078 -0.6662 1.1700 + 7681TIP3 OH245061 6.188 1.217 0.196 0.1375 -0.0587 -0.4738 + 7681TIP3 H145062 6.235 1.224 0.113 -2.2227 0.3014 -1.8987 + 7681TIP3 H245063 6.197 1.303 0.237 -1.1715 0.8172 -1.8896 + 7682TIP3 OH245064 7.293 1.647 2.087 -0.1057 0.0188 0.3453 + 7682TIP3 H145065 7.328 1.573 2.136 1.3885 -0.2207 -1.0209 + 7682TIP3 H245066 7.366 1.708 2.079 -0.4771 0.3176 -1.0357 + 7683TIP3 OH245067 7.272 1.581 2.794 -0.1891 0.3434 0.0677 + 7683TIP3 H145068 7.353 1.543 2.829 -0.1156 1.6683 1.4555 + 7683TIP3 H245069 7.287 1.676 2.797 -1.8265 0.6225 0.4478 + 7684TIP3 OH245070 3.092 0.429 8.738 0.1491 -0.5870 -0.6920 + 7684TIP3 H145071 3.008 0.384 8.736 1.1026 -2.4879 -0.6913 + 7684TIP3 H245072 3.104 0.462 8.649 -0.2307 -1.0060 -0.9008 + 7685TIP3 OH245073 3.095 7.356 0.122 0.7317 -0.6007 0.4124 + 7685TIP3 H145074 3.079 7.427 0.184 0.3994 0.3959 -0.7999 + 7685TIP3 H245075 3.173 7.383 0.073 -0.6321 -0.0181 -1.5246 + 7686TIP3 OH245076 5.189 7.265 7.858 0.4342 0.2658 -0.1051 + 7686TIP3 H145077 5.131 7.271 7.782 -1.2185 -1.0012 0.9530 + 7686TIP3 H245078 5.229 7.351 7.866 1.0064 0.2992 -2.6364 + 7687TIP3 OH245079 0.835 6.576 0.968 0.5576 -0.3653 0.2138 + 7687TIP3 H145080 0.915 6.525 0.984 1.5858 0.5756 -1.6350 + 7687TIP3 H245081 0.781 6.520 0.912 1.0193 -0.0487 -0.5614 + 7688TIP3 OH245082 7.523 2.639 2.268 -0.8865 0.3750 0.1021 + 7688TIP3 H145083 7.490 2.691 2.341 -1.3166 0.1713 0.0563 + 7688TIP3 H245084 7.511 2.548 2.296 1.0863 0.2629 0.7447 + 7689TIP3 OH245085 4.098 1.766 1.972 -0.3135 -0.4554 -0.2641 + 7689TIP3 H145086 4.016 1.718 1.959 0.8073 -2.0603 -1.7594 + 7689TIP3 H245087 4.165 1.712 1.931 1.3532 1.3852 -0.1407 + 7690TIP3 OH245088 1.715 4.462 0.837 0.3127 0.1665 0.5478 + 7690TIP3 H145089 1.803 4.444 0.869 0.2122 0.7237 1.1541 + 7690TIP3 H245090 1.679 4.526 0.899 -0.2761 0.4490 -0.0684 + 7691TIP3 OH245091 5.197 2.709 7.946 -0.2784 0.5763 0.6838 + 7691TIP3 H145092 5.159 2.687 7.861 -0.4514 -0.1137 0.9364 + 7691TIP3 H245093 5.130 2.762 7.989 -1.1654 -0.9558 1.2851 + 7692TIP3 OH245094 7.191 4.118 2.680 0.6617 -0.0915 -0.4749 + 7692TIP3 H145095 7.157 4.085 2.763 0.1199 0.7405 -0.3525 + 7692TIP3 H245096 7.142 4.199 2.665 1.6659 0.4324 -0.9732 + 7693TIP3 OH245097 5.131 7.347 0.133 -0.1816 -0.7280 0.7569 + 7693TIP3 H145098 5.084 7.308 0.206 0.7048 -1.4669 0.9478 + 7693TIP3 H245099 5.072 7.337 0.058 -0.4318 -1.4057 1.0434 + 7694TIP3 OH245100 0.095 4.627 7.488 -0.3398 0.6258 -0.1543 + 7694TIP3 H145101 0.089 4.723 7.495 -0.8702 0.5435 0.6482 + 7694TIP3 H245102 0.188 4.608 7.501 -0.5484 0.8710 2.2020 + 7695TIP3 OH245103 6.881 3.857 1.339 -0.0176 0.1278 0.2162 + 7695TIP3 H145104 6.831 3.903 1.272 1.0684 1.3128 0.1891 + 7695TIP3 H245105 6.968 3.845 1.301 0.3844 0.1119 1.1114 + 7696TIP3 OH245106 5.670 2.344 9.705 0.4541 -0.1249 0.2405 + 7696TIP3 H145107 5.596 2.284 9.713 1.3508 -1.2804 0.1030 + 7696TIP3 H245108 5.721 2.311 9.631 1.2720 0.4762 0.5115 + 7697TIP3 OH245109 2.156 6.001 9.718 -0.3245 0.0047 -0.1313 + 7697TIP3 H145110 2.067 6.007 9.683 0.3683 0.7316 -1.8815 + 7697TIP3 H245111 2.202 5.944 9.656 0.6314 0.2541 0.3289 + 7698TIP3 OH245112 5.119 3.370 1.633 -0.5351 -0.1021 0.3310 + 7698TIP3 H145113 5.157 3.457 1.625 -1.0688 0.3864 2.4071 + 7698TIP3 H245114 5.028 3.380 1.605 -0.0468 -0.5323 -1.5259 + 7699TIP3 OH245115 2.705 7.068 8.069 0.0105 -0.4260 -0.2893 + 7699TIP3 H145116 2.749 7.027 8.144 -0.5061 2.2182 1.5910 + 7699TIP3 H245117 2.776 7.092 8.009 0.6590 -0.4747 0.4544 + 7700TIP3 OH245118 0.163 0.306 1.804 0.4451 -0.0752 0.1631 + 7700TIP3 H145119 0.196 0.390 1.771 2.0488 -1.1959 -1.2449 + 7700TIP3 H245120 0.207 0.295 1.889 0.5696 0.3128 0.1513 + 7701TIP3 OH245121 6.451 5.257 9.769 -0.1677 -0.1545 -0.6727 + 7701TIP3 H145122 6.404 5.329 9.727 -0.3867 -0.6823 -1.3448 + 7701TIP3 H245123 6.418 5.178 9.727 0.1066 -0.6554 0.0174 + 7702TIP3 OH245124 4.526 4.872 0.321 0.2477 0.0698 -0.2151 + 7702TIP3 H145125 4.528 4.868 0.225 -2.8979 -1.7698 -0.3430 + 7702TIP3 H245126 4.476 4.951 0.341 1.7052 0.9758 0.0131 + 7703TIP3 OH245127 4.803 3.599 8.503 0.0370 -0.2579 -0.4456 + 7703TIP3 H145128 4.840 3.676 8.545 1.3402 -1.3339 0.4534 + 7703TIP3 H245129 4.768 3.631 8.420 -1.2138 1.6322 0.7512 + 7704TIP3 OH245130 7.148 7.350 9.857 0.3351 0.0327 0.0848 + 7704TIP3 H145131 7.139 7.256 9.875 2.0921 -0.4777 -1.4633 + 7704TIP3 H245132 7.215 7.380 9.918 0.2460 0.1413 0.1292 + 7705TIP3 OH245133 4.008 2.800 1.766 0.0522 -0.9485 -0.0713 + 7705TIP3 H145134 3.924 2.824 1.728 0.2528 -0.8706 -0.4688 + 7705TIP3 H245135 4.020 2.708 1.744 0.7101 -0.6039 -1.2301 + 7706TIP3 OH245136 6.589 4.327 7.518 0.6580 1.1788 -0.3678 + 7706TIP3 H145137 6.566 4.349 7.609 -0.4689 2.8821 -1.0152 + 7706TIP3 H245138 6.508 4.291 7.482 1.0545 0.6683 -0.7524 + 7707TIP3 OH245139 5.467 6.291 1.998 0.0432 -0.1749 -0.6706 + 7707TIP3 H145140 5.408 6.363 1.977 -2.1702 -0.8972 2.3471 + 7707TIP3 H245141 5.419 6.240 2.064 3.9646 -0.9379 1.9038 + 7708TIP3 OH245142 0.263 3.677 1.091 0.6527 0.3479 0.0498 + 7708TIP3 H145143 0.223 3.762 1.070 -0.7321 -0.2865 0.0078 + 7708TIP3 H245144 0.217 3.648 1.169 -0.4095 -1.3164 -1.1174 + 7709TIP3 OH245145 6.704 4.033 1.524 0.2408 0.0885 -0.6590 + 7709TIP3 H145146 6.646 3.969 1.483 -0.2769 1.3990 -2.0834 + 7709TIP3 H245147 6.656 4.116 1.519 1.7193 0.9810 -0.7951 + 7710TIP3 OH245148 1.966 3.405 1.943 0.2493 0.3720 -0.6980 + 7710TIP3 H145149 1.923 3.444 1.867 0.4749 -0.8039 -1.4565 + 7710TIP3 H245150 1.944 3.312 1.938 -0.5012 0.4078 1.2021 + 7711TIP3 OH245151 3.102 6.287 8.797 0.5112 0.3318 -0.4534 + 7711TIP3 H145152 3.195 6.308 8.805 0.7655 -0.6799 -0.6556 + 7711TIP3 H245153 3.074 6.335 8.719 1.4344 -1.1475 -1.7564 + 7712TIP3 OH245154 5.727 3.694 8.731 -0.3764 0.3517 -0.7309 + 7712TIP3 H145155 5.659 3.756 8.707 -0.6732 -0.0040 -0.8216 + 7712TIP3 H245156 5.693 3.609 8.702 0.4578 0.2697 -1.5249 + 7713TIP3 OH245157 5.064 0.720 0.994 -0.1537 0.0776 -0.2498 + 7713TIP3 H145158 5.056 0.730 1.089 -0.2604 0.9374 -0.3388 + 7713TIP3 H245159 5.037 0.630 0.977 -0.6294 0.0738 0.4850 + 7714TIP3 OH245160 4.696 2.214 0.719 -0.2107 -0.1330 0.7812 + 7714TIP3 H145161 4.659 2.169 0.795 0.0337 0.8483 1.5115 + 7714TIP3 H245162 4.741 2.290 0.757 -0.9408 0.9342 -0.4417 + 7715TIP3 OH245163 6.858 6.036 8.464 0.1393 -0.2810 -0.8757 + 7715TIP3 H145164 6.773 5.994 8.474 -0.6917 0.6977 -3.0878 + 7715TIP3 H245165 6.910 5.975 8.412 -0.0977 0.1730 -1.6645 + 7716TIP3 OH245166 7.445 1.738 1.784 -0.2246 -0.1874 0.2716 + 7716TIP3 H145167 7.373 1.684 1.752 1.2135 -1.4167 -1.0560 + 7716TIP3 H245168 7.522 1.708 1.735 0.6655 3.1823 -0.7234 + 7717TIP3 OH245169 4.457 3.499 8.360 0.3479 0.1524 0.5058 + 7717TIP3 H145170 4.436 3.585 8.322 -0.4050 -0.1587 0.1990 + 7717TIP3 H245171 4.391 3.486 8.428 -0.4873 -0.8323 -0.4515 + 7718TIP3 OH245172 0.778 0.742 2.921 0.1235 0.1573 -0.0226 + 7718TIP3 H145173 0.692 0.711 2.892 0.8109 -0.1332 -1.8811 + 7718TIP3 H245174 0.840 0.677 2.886 1.0863 0.0626 1.7425 + 7719TIP3 OH245175 2.911 6.488 2.293 0.0874 -0.0598 -0.9328 + 7719TIP3 H145176 2.862 6.487 2.211 0.5338 0.1223 -1.2036 + 7719TIP3 H245177 3.002 6.503 2.267 0.6188 -2.2929 -0.5945 + 7720TIP3 OH245178 3.980 0.432 1.475 0.4387 0.3935 0.2175 + 7720TIP3 H145179 3.988 0.479 1.391 1.8453 -0.4620 -0.1583 + 7720TIP3 H245180 3.896 0.387 1.469 1.2582 -1.0030 -1.4705 + 7721TIP3 OH245181 4.616 6.065 9.458 0.2728 -0.0912 0.1623 + 7721TIP3 H145182 4.680 6.008 9.416 0.0596 -0.2003 -0.0220 + 7721TIP3 H245183 4.624 6.148 9.411 0.1607 -0.1578 0.0240 + 7722TIP3 OH245184 5.397 0.682 2.295 -0.1982 0.1669 -0.0495 + 7722TIP3 H145185 5.361 0.601 2.330 -0.0636 0.8358 1.7099 + 7722TIP3 H245186 5.382 0.675 2.200 -0.7562 -1.6083 0.1241 + 7723TIP3 OH245187 1.487 6.086 9.903 -0.2592 0.0750 -0.1459 + 7723TIP3 H145188 1.572 6.072 9.945 -0.2205 1.0154 0.1281 + 7723TIP3 H245189 1.479 6.016 9.839 0.2829 -0.6031 0.5106 + 7724TIP3 OH245190 5.331 1.072 1.743 -0.0964 0.4006 0.0444 + 7724TIP3 H145191 5.297 1.048 1.657 2.3828 0.8225 -1.1246 + 7724TIP3 H245192 5.338 1.168 1.741 1.8572 0.2890 -0.0850 + 7725TIP3 OH245193 4.044 4.465 7.967 0.4033 -0.3804 -0.5160 + 7725TIP3 H145194 4.105 4.470 7.894 0.6957 3.0247 -0.2055 + 7725TIP3 H245195 4.000 4.550 7.968 0.3932 -0.2377 3.2360 + 7726TIP3 OH245196 3.375 0.452 8.153 0.2239 -0.5184 0.0317 + 7726TIP3 H145197 3.297 0.397 8.147 1.0450 -1.7083 -0.2073 + 7726TIP3 H245198 3.437 0.411 8.093 1.7081 -0.7563 1.6513 + 7727TIP3 OH245199 1.137 2.659 8.833 -0.1744 -0.4054 0.3874 + 7727TIP3 H145200 1.091 2.742 8.844 0.8119 -0.0087 1.7827 + 7727TIP3 H245201 1.179 2.666 8.747 -0.0598 0.5788 0.5061 + 7728TIP3 OH245202 3.277 6.446 0.504 -0.1001 0.7379 -0.1262 + 7728TIP3 H145203 3.240 6.517 0.451 2.9582 2.2357 -0.4568 + 7728TIP3 H245204 3.267 6.369 0.449 2.0646 2.0731 -2.6123 + 7729TIP3 OH245205 1.617 5.769 9.314 0.3498 -0.0834 -0.0823 + 7729TIP3 H145206 1.523 5.765 9.297 0.5177 -1.0950 -0.9095 + 7729TIP3 H245207 1.648 5.841 9.259 0.2429 -0.6085 -0.8472 + 7730TIP3 OH245208 4.070 4.028 2.635 0.0016 0.6434 0.0375 + 7730TIP3 H145209 4.076 4.122 2.616 1.2157 0.4841 -0.4390 + 7730TIP3 H245210 4.087 4.021 2.729 -0.7567 0.9500 0.2052 + 7731TIP3 OH245211 4.755 1.107 7.447 0.0948 0.2794 -0.3078 + 7731TIP3 H145212 4.806 1.187 7.435 -0.4773 0.3209 -3.2251 + 7731TIP3 H245213 4.710 1.095 7.364 -0.7526 -2.4622 0.4461 + 7732TIP3 OH245214 4.548 0.727 1.609 0.8929 0.0178 0.0371 + 7732TIP3 H145215 4.574 0.813 1.642 2.0419 0.1833 -1.1811 + 7732TIP3 H245216 4.541 0.672 1.687 1.3713 0.9232 0.7321 + 7733TIP3 OH245217 6.132 7.199 8.725 0.1304 0.6254 -0.0292 + 7733TIP3 H145218 6.115 7.119 8.675 -0.5193 1.4799 -1.2280 + 7733TIP3 H245219 6.228 7.206 8.728 0.1792 0.3694 -0.8506 + 7734TIP3 OH245220 0.911 1.106 0.996 0.3678 -1.1892 0.2828 + 7734TIP3 H145221 0.947 1.084 0.910 -0.3351 -0.9490 -0.0766 + 7734TIP3 H245222 0.843 1.171 0.978 0.1083 -1.2529 1.0092 + 7735TIP3 OH245223 0.012 5.005 6.953 0.4266 -0.5426 0.1002 + 7735TIP3 H145224 0.068 5.010 6.875 -0.0596 0.8698 -0.1838 + 7735TIP3 H245225 0.012 5.094 6.988 1.2218 -1.3098 2.1649 + 7736TIP3 OH245226 1.256 3.174 1.650 -0.6001 0.5481 0.0442 + 7736TIP3 H145227 1.214 3.150 1.732 -1.0323 1.2698 0.0456 + 7736TIP3 H245228 1.349 3.161 1.665 -0.6835 0.5990 0.6240 + 7737TIP3 OH245229 2.958 0.814 1.661 -0.3997 -0.3008 -0.1488 + 7737TIP3 H145230 3.006 0.785 1.739 0.8019 -0.9235 -1.0759 + 7737TIP3 H245231 2.903 0.739 1.637 -0.8002 -0.0940 0.1393 + 7738TIP3 OH245232 0.772 4.125 2.159 0.2098 -0.1470 -0.0945 + 7738TIP3 H145233 0.848 4.097 2.108 1.6842 0.9060 1.4162 + 7738TIP3 H245234 0.764 4.219 2.142 0.2613 0.0715 1.0045 + 7739TIP3 OH245235 6.511 3.844 2.750 -0.2746 -0.2026 0.0552 + 7739TIP3 H145236 6.434 3.888 2.785 -1.1888 -2.5040 1.1543 + 7739TIP3 H245237 6.476 3.781 2.688 0.7584 -1.0050 0.2646 + 7740TIP3 OH245238 6.399 2.473 6.266 -0.2450 0.1264 0.6584 + 7740TIP3 H145239 6.475 2.519 6.302 -0.3668 0.2443 0.7675 + 7740TIP3 H245240 6.349 2.445 6.342 0.0273 -0.5303 0.5979 + 7741TIP3 OH245241 7.112 4.941 7.403 -0.4488 -0.5231 0.3788 + 7741TIP3 H145242 7.090 5.034 7.414 2.0768 0.2102 -0.1056 + 7741TIP3 H245243 7.077 4.919 7.317 0.4298 0.5238 -0.2777 + 7742TIP3 OH245244 0.406 3.783 8.359 -0.2276 -0.4824 0.2970 + 7742TIP3 H145245 0.496 3.751 8.353 -0.2604 -0.4212 -0.7264 + 7742TIP3 H245246 0.386 3.814 8.271 -0.2611 2.2252 1.1907 + 7743TIP3 OH245247 3.099 2.850 7.361 -0.6626 0.2854 -0.1806 + 7743TIP3 H145248 3.116 2.780 7.298 1.0478 -0.0726 0.6243 + 7743TIP3 H245249 3.094 2.929 7.307 -2.9844 -0.4379 -1.1417 + 7744TIP3 OH245250 1.485 2.592 7.480 0.3919 0.2123 -0.1418 + 7744TIP3 H145251 1.486 2.539 7.400 1.6153 -0.8099 0.5047 + 7744TIP3 H245252 1.410 2.559 7.530 1.0510 -0.8577 0.1856 + 7745TIP3 OH245253 0.352 3.414 7.283 -0.4499 0.0787 -0.7393 + 7745TIP3 H145254 0.431 3.428 7.230 0.0551 -0.7091 -0.2156 + 7745TIP3 H245255 0.280 3.443 7.226 0.1810 0.4782 -1.3580 + 7746TIP3 OH245256 2.621 6.680 7.445 -0.2702 -0.5703 0.3339 + 7746TIP3 H145257 2.693 6.680 7.508 0.4354 -0.6791 -0.4558 + 7746TIP3 H245258 2.577 6.596 7.458 0.0123 -0.6872 0.5233 + 7747TIP3 OH245259 6.626 5.062 0.361 0.1108 -0.1686 -0.2731 + 7747TIP3 H145260 6.586 4.985 0.322 -0.9018 -1.7291 3.3597 + 7747TIP3 H245261 6.690 5.026 0.423 2.1167 2.0799 -0.8988 + 7748TIP3 OH245262 6.686 6.344 7.631 0.2995 0.0033 0.2280 + 7748TIP3 H145263 6.694 6.435 7.662 1.7071 -0.7620 2.4281 + 7748TIP3 H245264 6.768 6.328 7.584 0.3326 -0.2784 0.3764 + 7749TIP3 OH245265 0.837 2.711 9.590 -0.1562 -0.7098 0.5614 + 7749TIP3 H145266 0.743 2.712 9.605 -0.2589 -2.4893 0.3398 + 7749TIP3 H245267 0.860 2.618 9.593 1.3767 -0.4153 -0.7135 + 7750TIP3 OH245268 6.969 1.456 8.050 0.8512 -0.3053 -0.7120 + 7750TIP3 H145269 6.974 1.547 8.020 0.3461 -0.3104 -0.8085 + 7750TIP3 H245270 6.879 1.429 8.032 0.7088 -0.5048 0.2407 + 7751TIP3 OH245271 2.130 1.877 7.871 -0.1664 -0.4199 0.0933 + 7751TIP3 H145272 2.122 1.855 7.779 -1.6956 0.1731 0.0601 + 7751TIP3 H245273 2.223 1.862 7.891 0.0398 -1.2456 -1.3372 + 7752TIP3 OH245274 1.435 3.233 2.372 -0.3194 0.0412 0.5579 + 7752TIP3 H145275 1.369 3.207 2.308 0.1508 0.6755 -0.2049 + 7752TIP3 H245276 1.385 3.271 2.445 -0.8238 0.0213 0.2225 + 7753TIP3 OH245277 3.210 6.733 0.005 0.8751 -0.1612 -0.1063 + 7753TIP3 H145278 3.293 6.781 0.006 1.2228 -0.7297 -0.7001 + 7753TIP3 H245279 3.151 6.786 0.059 1.9430 -0.3409 1.2960 + 7754TIP3 OH245280 3.425 5.368 2.345 -0.2527 0.1917 -0.1554 + 7754TIP3 H145281 3.501 5.425 2.339 -1.3071 1.8147 1.0130 + 7754TIP3 H245282 3.462 5.280 2.354 1.4413 0.8051 -0.7477 + 7755TIP3 OH245283 0.478 3.367 0.775 0.0722 0.0966 0.5850 + 7755TIP3 H145284 0.450 3.298 0.835 -2.7193 1.7760 1.4386 + 7755TIP3 H245285 0.485 3.445 0.830 -1.8579 1.5360 -1.0158 + 7756TIP3 OH245286 4.275 3.057 2.175 0.6182 -0.2225 -0.0089 + 7756TIP3 H145287 4.244 3.039 2.086 -1.3840 -1.3348 0.8481 + 7756TIP3 H245288 4.353 3.111 2.162 0.1788 -0.0268 -2.4206 + 7757TIP3 OH245289 5.717 0.611 0.234 -0.3374 -0.0736 -0.1290 + 7757TIP3 H145290 5.808 0.619 0.206 -0.1594 2.2935 0.8845 + 7757TIP3 H245291 5.667 0.618 0.153 0.3447 0.5749 -0.5084 + 7758TIP3 OH245292 3.806 0.113 8.182 -0.3836 -0.1222 -0.1419 + 7758TIP3 H145293 3.901 0.110 8.170 -0.4554 -0.2503 -0.7294 + 7758TIP3 H245294 3.777 0.024 8.159 -0.4940 -0.5498 1.5065 + 7759TIP3 OH245295 4.383 6.130 8.407 0.1613 0.2731 -1.0154 + 7759TIP3 H145296 4.383 6.225 8.391 -1.1707 0.1991 -1.6380 + 7759TIP3 H245297 4.471 6.111 8.438 0.0675 1.9276 0.4510 + 7760TIP3 OH245298 4.454 0.103 0.273 -0.4555 -0.4296 0.3715 + 7760TIP3 H145299 4.441 0.097 0.367 -1.9224 -3.0927 0.1000 + 7760TIP3 H245300 4.384 0.162 0.242 -0.5503 -0.2968 0.8414 + 7761TIP3 OH245301 7.041 2.826 7.713 -0.2694 -0.0559 -0.3824 + 7761TIP3 H145302 7.082 2.866 7.637 -0.1367 -0.7609 -0.6853 + 7761TIP3 H245303 7.105 2.836 7.784 0.6887 -1.6306 -0.9799 + 7762TIP3 OH245304 1.385 6.006 0.311 0.6981 0.4388 0.0955 + 7762TIP3 H145305 1.335 6.044 0.239 -0.0511 -1.9624 -0.7561 + 7762TIP3 H245306 1.355 6.053 0.389 -0.5976 1.1458 -0.8029 + 7763TIP3 OH245307 2.410 0.993 8.409 0.2970 0.2028 0.2815 + 7763TIP3 H145308 2.344 1.062 8.408 -0.5344 -0.5249 -1.9823 + 7763TIP3 H245309 2.422 0.970 8.317 3.3476 -0.0834 0.6581 + 7764TIP3 OH245310 1.923 7.122 8.816 0.3082 0.5445 0.0806 + 7764TIP3 H145311 1.961 7.064 8.750 1.3614 2.2248 -0.8569 + 7764TIP3 H245312 1.829 7.119 8.799 0.3865 -0.5932 -0.1824 + 7765TIP3 OH245313 4.569 6.920 9.767 -0.4570 0.1236 0.6547 + 7765TIP3 H145314 4.498 6.953 9.821 -0.7086 1.0076 -0.1838 + 7765TIP3 H245315 4.648 6.936 9.819 -0.6719 1.1757 0.6787 + 7766TIP3 OH245316 2.635 0.893 9.692 1.0508 0.2577 -0.2832 + 7766TIP3 H145317 2.696 0.830 9.730 -0.0385 -0.1110 0.9337 + 7766TIP3 H245318 2.617 0.955 9.763 -0.5095 -0.0503 -0.3692 + 7767TIP3 OH245319 0.875 4.520 0.628 0.2031 -0.2774 -0.2864 + 7767TIP3 H145320 0.853 4.534 0.536 1.4680 -0.8745 -0.7105 + 7767TIP3 H245321 0.969 4.500 0.627 0.3364 0.1554 1.1842 + 7768TIP3 OH245322 4.071 2.779 2.723 0.3890 0.1090 -0.1213 + 7768TIP3 H145323 4.140 2.783 2.656 0.3687 0.8102 -0.1065 + 7768TIP3 H245324 3.989 2.782 2.673 0.3738 0.6715 -0.0730 + 7769TIP3 OH245325 6.860 1.318 9.810 0.6766 0.0804 0.0206 + 7769TIP3 H145326 6.909 1.301 9.729 -0.2484 0.3139 -0.6040 + 7769TIP3 H245327 6.773 1.345 9.780 0.7141 1.4968 1.0600 + 7770TIP3 OH245328 4.155 6.088 0.107 0.6646 0.7499 -0.2109 + 7770TIP3 H145329 4.159 6.087 0.011 0.3720 1.9482 -0.2544 + 7770TIP3 H245330 4.185 6.001 0.133 -2.5876 -0.9556 -1.5300 + 7771TIP3 OH245331 3.959 5.655 8.221 0.6898 0.2191 -0.1682 + 7771TIP3 H145332 4.022 5.691 8.283 0.5219 2.1618 -1.0505 + 7771TIP3 H245333 4.006 5.651 8.138 0.1697 0.0563 -0.4568 + 7772TIP3 OH245334 0.480 4.153 7.978 0.7291 -0.4522 -0.0695 + 7772TIP3 H145335 0.513 4.236 8.013 2.8945 -1.1125 -0.3810 + 7772TIP3 H245336 0.445 4.175 7.892 1.0554 0.1822 -0.0443 + 7773TIP3 OH245337 4.628 7.577 2.177 0.7252 -0.0460 0.7668 + 7773TIP3 H145338 4.663 7.663 2.202 0.4762 -0.4107 2.5444 + 7773TIP3 H245339 4.669 7.516 2.239 -0.2800 -0.9928 0.5294 + 7774TIP3 OH245340 4.268 1.180 7.283 -0.0904 0.8034 -0.1135 + 7774TIP3 H145341 4.219 1.262 7.277 -1.9780 -0.2122 0.6885 + 7774TIP3 H245342 4.360 1.207 7.274 -0.6638 2.9610 -0.1362 + 7775TIP3 OH245343 6.661 4.783 8.535 0.1559 -0.1591 -0.1263 + 7775TIP3 H145344 6.675 4.859 8.478 0.9286 -0.2092 -0.0177 + 7775TIP3 H245345 6.667 4.707 8.477 -1.0017 -0.1325 -0.3024 + 7776TIP3 OH245346 6.666 7.048 0.295 -0.2336 0.2118 0.2089 + 7776TIP3 H145347 6.614 7.013 0.366 -1.4009 0.1430 -0.6493 + 7776TIP3 H245348 6.717 7.119 0.335 -0.1870 -0.4048 1.2798 + 7777TIP3 OH245349 1.182 7.321 0.156 0.0429 0.1767 0.2681 + 7777TIP3 H145350 1.222 7.237 0.179 -1.7444 -0.5963 0.7086 + 7777TIP3 H245351 1.185 7.372 0.237 -0.9835 -0.3625 0.6619 + 7778TIP3 OH245352 4.808 4.257 6.808 -0.0903 -0.3162 -0.4541 + 7778TIP3 H145353 4.793 4.185 6.746 -0.2882 1.0211 -2.0465 + 7778TIP3 H245354 4.741 4.322 6.784 0.6847 0.7822 0.3048 + 7779TIP3 OH245355 6.632 0.535 0.885 0.0165 0.0760 0.4480 + 7779TIP3 H145356 6.644 0.615 0.936 2.7812 -0.4287 0.7199 + 7779TIP3 H245357 6.591 0.565 0.803 -1.5103 1.3266 1.6062 + 7780TIP3 OH245358 1.443 6.797 9.313 -0.3803 -0.6423 -0.5704 + 7780TIP3 H145359 1.512 6.807 9.247 0.2261 0.1361 0.1664 + 7780TIP3 H245360 1.361 6.812 9.265 -0.0812 -1.7661 -1.4938 + 7781TIP3 OH245361 0.191 2.192 6.949 0.1584 -0.4040 0.3435 + 7781TIP3 H145362 0.282 2.171 6.968 -0.2522 -1.5617 1.1256 + 7781TIP3 H245363 0.167 2.134 6.877 0.0686 -0.0198 0.0598 + 7782TIP3 OH245364 6.144 6.938 1.078 0.5512 0.3959 -0.0694 + 7782TIP3 H145365 6.124 7.018 1.126 -0.3465 -0.0455 0.3128 + 7782TIP3 H245366 6.191 6.883 1.140 0.5107 0.3326 -0.0941 + 7783TIP3 OH245367 6.630 0.703 0.496 0.4992 -0.2445 0.5051 + 7783TIP3 H145368 6.703 0.647 0.522 0.2430 -0.4930 0.6889 + 7783TIP3 H245369 6.565 0.691 0.564 -0.4100 -1.3216 -0.5088 + 7784TIP3 OH245370 6.149 6.952 2.287 -0.2044 0.1806 0.1603 + 7784TIP3 H145371 6.158 6.884 2.354 -0.7549 1.4684 1.5869 + 7784TIP3 H245372 6.056 6.954 2.267 -0.4069 1.3744 1.1009 + 7785TIP3 OH245373 3.249 3.638 2.260 0.7527 -0.1753 -0.3590 + 7785TIP3 H145374 3.321 3.680 2.307 0.3019 0.0887 0.0925 + 7785TIP3 H245375 3.293 3.585 2.193 1.3672 0.0162 -0.1150 + 7786TIP3 OH245376 6.104 0.627 1.559 -0.1374 0.1002 0.0292 + 7786TIP3 H145377 6.049 0.628 1.480 -0.0554 1.1414 -0.0322 + 7786TIP3 H245378 6.044 0.607 1.630 -0.8447 2.2811 0.1095 + 7787TIP3 OH245379 1.588 3.847 7.532 0.6642 -0.1004 -0.6079 + 7787TIP3 H145380 1.534 3.774 7.563 1.0960 -0.1037 0.1606 + 7787TIP3 H245381 1.526 3.906 7.488 -0.0361 0.0783 0.5870 + 7788TIP3 OH245382 0.705 6.442 2.785 -0.1209 0.3005 0.7549 + 7788TIP3 H145383 0.795 6.409 2.789 0.8274 2.3744 -1.3852 + 7788TIP3 H245384 0.709 6.526 2.830 0.1151 2.3544 -2.7392 + 7789TIP3 OH245385 5.504 1.632 9.651 -0.4858 0.4311 0.1298 + 7789TIP3 H145386 5.569 1.679 9.703 -0.7696 0.8365 0.1228 + 7789TIP3 H245387 5.541 1.631 9.562 0.6376 -1.4349 0.5575 + 7790TIP3 OH245388 0.781 2.105 7.445 0.0793 -0.1364 -0.5918 + 7790TIP3 H145389 0.831 2.179 7.480 -1.6438 0.4015 0.8367 + 7790TIP3 H245390 0.693 2.116 7.480 -0.1275 -3.1509 0.0851 + 7791TIP3 OH245391 3.200 7.575 0.317 0.0747 -0.2991 0.4010 + 7791TIP3 H145392 3.143 7.644 0.350 -0.0452 -0.0922 -0.2302 + 7791TIP3 H245393 3.269 7.567 0.383 0.3017 0.6848 0.2942 + 7792TIP3 OH245394 4.419 0.992 1.400 0.4778 0.3060 -0.2497 + 7792TIP3 H145395 4.437 1.085 1.392 -1.0974 0.6374 -0.3003 + 7792TIP3 H245396 4.486 0.960 1.460 1.5393 1.2948 -0.8685 + 7793TIP3 OH245397 0.430 2.526 1.936 0.4333 0.6318 0.4386 + 7793TIP3 H145398 0.366 2.561 1.998 -1.0790 1.0215 -1.2390 + 7793TIP3 H245399 0.446 2.598 1.875 -1.7752 -1.0495 -2.3628 + 7794TIP3 OH245400 7.229 7.451 0.583 0.1277 0.0537 0.3504 + 7794TIP3 H145401 7.298 7.423 0.643 -0.2890 -0.1977 0.7176 + 7794TIP3 H245402 7.148 7.424 0.626 -0.1407 -1.2046 -0.8681 + 7795TIP3 OH245403 1.180 0.426 1.449 -0.2754 -0.3538 0.1981 + 7795TIP3 H145404 1.097 0.443 1.494 -1.3052 0.5300 -1.8951 + 7795TIP3 H245405 1.160 0.441 1.356 2.7487 2.1131 -0.2035 + 7796TIP3 OH245406 5.471 3.841 8.721 0.0415 -0.1939 0.0170 + 7796TIP3 H145407 5.426 3.767 8.682 -0.2451 0.8517 -1.7680 + 7796TIP3 H245408 5.436 3.918 8.675 1.3808 0.9253 0.7576 + 7797TIP3 OH245409 2.539 4.295 9.019 -0.2150 -0.1848 -0.0690 + 7797TIP3 H145410 2.553 4.387 9.040 -0.6120 0.7034 -3.1327 + 7797TIP3 H245411 2.627 4.260 9.006 -0.1069 0.7174 -2.1536 + 7798TIP3 OH245412 5.137 3.713 8.267 0.0988 0.0397 0.0448 + 7798TIP3 H145413 5.087 3.634 8.287 0.9238 -1.2592 -2.5221 + 7798TIP3 H245414 5.220 3.702 8.315 -0.3559 0.1048 0.8676 + 7799TIP3 OH245415 0.499 1.607 1.102 -0.0817 -0.1876 -0.3224 + 7799TIP3 H145416 0.585 1.608 1.144 -0.2636 0.3707 0.0454 + 7799TIP3 H245417 0.502 1.531 1.043 0.8355 0.1182 -0.6795 + 7800TIP3 OH245418 0.926 6.579 2.912 1.1603 -0.4012 -0.2491 + 7800TIP3 H145419 0.944 6.494 2.873 1.1412 -0.5430 0.0456 + 7800TIP3 H245420 1.012 6.618 2.925 1.2046 -0.6395 0.1937 + 7801TIP3 OH245421 2.130 2.755 3.085 0.5190 0.0199 0.6288 + 7801TIP3 H145422 2.223 2.777 3.079 0.2865 0.7317 -1.0590 + 7801TIP3 H245423 2.124 2.666 3.052 0.6390 -0.1640 1.0958 + 7802TIP3 OH245424 5.332 0.457 1.890 0.2373 -0.2400 0.1886 + 7802TIP3 H145425 5.424 0.484 1.890 -0.0143 0.6964 -1.1269 + 7802TIP3 H245426 5.283 0.539 1.880 -0.7619 -0.7029 1.1270 + 7803TIP3 OH245427 4.309 2.814 0.213 -0.1660 0.4514 0.3463 + 7803TIP3 H145428 4.352 2.747 0.266 1.1333 -0.9733 -2.2664 + 7803TIP3 H245429 4.226 2.774 0.187 0.2074 0.1712 -0.4687 + 7804TIP3 OH245430 4.221 0.923 8.831 -0.3894 -0.1584 -0.3275 + 7804TIP3 H145431 4.228 1.012 8.798 0.4688 -0.8995 -2.2660 + 7804TIP3 H245432 4.143 0.887 8.789 -1.2358 -0.1082 1.1084 + 7805TIP3 OH245433 5.326 2.024 9.883 0.3818 -0.2389 -0.3740 + 7805TIP3 H145434 5.240 1.983 9.882 0.3625 -0.2662 0.6572 + 7805TIP3 H245435 5.360 2.005 9.971 0.7560 1.1636 -0.1966 + 7806TIP3 OH245436 5.839 7.277 6.594 -0.0210 -0.3654 0.4052 + 7806TIP3 H145437 5.898 7.351 6.607 -0.9378 0.2268 1.4160 + 7806TIP3 H245438 5.759 7.317 6.559 -1.3428 -0.4890 3.0384 + 7807TIP3 OH245439 4.488 0.924 0.860 -0.3407 -0.4206 0.2483 + 7807TIP3 H145440 4.413 0.902 0.916 0.0037 0.2897 1.0250 + 7807TIP3 H245441 4.562 0.877 0.899 -0.1836 -0.2719 0.1336 + 7808TIP3 OH245442 0.165 7.416 8.166 0.0514 -0.1110 -0.2023 + 7808TIP3 H145443 0.114 7.479 8.116 2.1410 0.8913 -1.2070 + 7808TIP3 H245444 0.255 7.447 8.159 1.0891 -2.8255 -0.1441 + 7809TIP3 OH245445 1.702 3.948 1.918 -0.0806 0.7664 0.4047 + 7809TIP3 H145446 1.711 3.857 1.948 0.7060 -0.2110 -2.5101 + 7809TIP3 H245447 1.680 3.941 1.825 2.2036 3.5340 -0.4839 + 7810TIP3 OH245448 3.777 1.244 7.945 -0.7367 -1.0495 -0.1115 + 7810TIP3 H145449 3.759 1.264 8.037 -1.0169 1.5847 -0.6715 + 7810TIP3 H245450 3.692 1.221 7.908 -1.6787 2.8459 -0.7626 + 7811TIP3 OH245451 0.602 2.951 6.728 0.4094 -0.1966 -0.1982 + 7811TIP3 H145452 0.660 2.988 6.793 -0.4249 -0.9356 1.0033 + 7811TIP3 H245453 0.656 2.940 6.650 1.6937 -0.2427 0.6839 + 7812TIP3 OH245454 2.150 0.545 0.956 0.0955 -0.2701 -0.0702 + 7812TIP3 H145455 2.214 0.602 0.998 0.6229 -1.4157 0.7516 + 7812TIP3 H245456 2.132 0.586 0.872 0.3454 1.1567 0.5536 + 7813TIP3 OH245457 6.032 2.410 0.200 -0.4097 -0.1616 -0.4627 + 7813TIP3 H145458 5.957 2.411 0.259 -0.3604 -0.3722 -0.3985 + 7813TIP3 H245459 6.105 2.380 0.253 -0.1797 0.4827 -0.4078 + 7814TIP3 OH245460 4.184 0.842 8.190 0.1046 -0.5618 0.1115 + 7814TIP3 H145461 4.164 0.935 8.193 -1.4973 -0.8991 1.0282 + 7814TIP3 H245462 4.145 0.811 8.109 0.3856 -0.5018 -0.0493 + 7815TIP3 OH245463 4.593 0.891 2.456 0.1369 -0.7779 -0.5974 + 7815TIP3 H145464 4.567 0.891 2.548 1.8147 2.8604 0.0233 + 7815TIP3 H245465 4.634 0.805 2.443 0.0589 -1.3041 2.0779 + 7816TIP3 OH245466 5.368 7.527 7.842 0.8006 0.0355 0.1668 + 7816TIP3 H145467 5.436 7.586 7.875 -1.1839 1.3663 2.1274 + 7816TIP3 H245468 5.367 7.543 7.747 2.1970 1.0787 0.3014 + 7817TIP3 OH245469 6.840 1.249 3.014 -0.1493 0.2677 -0.1859 + 7817TIP3 H145470 6.858 1.286 3.101 -0.9169 -0.3281 0.2385 + 7817TIP3 H245471 6.745 1.248 3.008 -0.1182 1.9195 -1.7524 + 7818TIP3 OH245472 4.754 5.096 3.386 0.3005 0.1907 0.0153 + 7818TIP3 H145473 4.809 5.167 3.419 0.8180 0.1054 -0.6535 + 7818TIP3 H245474 4.672 5.139 3.361 0.0502 0.3160 1.0215 + 7819TIP3 OH245475 7.515 7.228 9.090 0.5835 0.9261 0.3176 + 7819TIP3 H145476 7.509 7.208 9.184 1.3003 -0.1826 0.1459 + 7819TIP3 H245477 7.441 7.183 9.051 0.6649 0.8329 0.2698 + 7820TIP3 OH245478 5.260 5.268 2.262 0.0134 0.2584 -0.0381 + 7820TIP3 H145479 5.350 5.260 2.294 -0.0388 -1.4369 -0.2123 + 7820TIP3 H245480 5.206 5.266 2.341 -0.0133 -2.0853 -0.0492 + 7821TIP3 OH245481 7.141 1.194 8.973 0.1645 -0.6680 -0.3711 + 7821TIP3 H145482 7.197 1.131 8.927 -0.6279 -1.1571 -0.6836 + 7821TIP3 H245483 7.201 1.243 9.030 0.9584 -0.9467 -0.9546 + 7822TIP3 OH245484 5.852 0.612 2.304 0.0820 0.1682 0.3366 + 7822TIP3 H145485 5.863 0.583 2.394 1.0867 0.7916 0.4323 + 7822TIP3 H245486 5.794 0.688 2.310 1.1131 0.9533 0.6138 + 7823TIP3 OH245487 3.206 2.747 9.780 0.1483 -0.3713 0.6664 + 7823TIP3 H145488 3.158 2.733 9.861 0.5253 0.5622 1.0636 + 7823TIP3 H245489 3.208 2.842 9.768 1.8725 -0.3678 0.6701 + 7824TIP3 OH245490 5.280 7.306 8.452 -0.4628 0.1164 -0.2932 + 7824TIP3 H145491 5.365 7.351 8.455 -0.0857 -0.6238 0.7842 + 7824TIP3 H245492 5.229 7.356 8.389 0.3083 1.4006 0.0629 + 7825TIP3 OH245493 0.322 2.874 8.897 -0.1383 0.6590 0.6763 + 7825TIP3 H145494 0.339 2.965 8.873 0.1690 0.1528 -1.2466 + 7825TIP3 H245495 0.226 2.865 8.892 -0.0623 0.2704 -1.9693 + 7826TIP3 OH245496 7.030 6.717 8.294 -0.1203 0.6172 0.5688 + 7826TIP3 H145497 7.083 6.680 8.365 -1.0323 0.0144 0.9619 + 7826TIP3 H245498 6.940 6.702 8.322 -0.5041 0.0752 -0.8592 + 7827TIP3 OH245499 6.333 2.814 2.462 0.3840 0.3945 0.4253 + 7827TIP3 H145500 6.372 2.849 2.542 -0.1999 0.0767 0.8576 + 7827TIP3 H245501 6.246 2.854 2.458 -0.7048 -1.6949 1.4661 + 7828TIP3 OH245502 5.054 5.112 9.349 -0.9970 0.1472 0.5621 + 7828TIP3 H145503 5.133 5.074 9.387 -0.6403 1.1937 0.9177 + 7828TIP3 H245504 4.982 5.058 9.381 -0.4425 -0.7460 0.3337 + 7829TIP3 OH245505 7.165 7.020 9.275 0.1804 -0.4438 0.0845 + 7829TIP3 H145506 7.078 7.000 9.239 0.8442 -1.4044 -1.0524 + 7829TIP3 H245507 7.153 7.103 9.320 -1.9672 -1.7998 2.2710 + 7830TIP3 OH245508 4.900 5.973 8.008 -0.4738 -0.5085 -0.1742 + 7830TIP3 H145509 4.808 5.986 7.986 -0.5369 0.9168 0.7800 + 7830TIP3 H245510 4.923 6.050 8.061 0.8855 -1.5162 0.7779 + 7831TIP3 OH245511 7.338 4.688 8.598 0.4767 -0.8116 -0.3936 + 7831TIP3 H145512 7.374 4.613 8.645 2.6541 -1.0356 -2.2415 + 7831TIP3 H245513 7.408 4.754 8.600 -1.8859 1.9232 2.4898 + 7832TIP3 OH245514 2.080 5.818 0.363 -0.0038 -0.6831 -0.0933 + 7832TIP3 H145515 2.171 5.844 0.348 0.3519 -0.3864 2.1151 + 7832TIP3 H245516 2.050 5.878 0.431 -1.6187 -1.2681 -0.2601 + 7833TIP3 OH245517 5.012 5.891 2.346 -0.0543 0.3624 0.2416 + 7833TIP3 H145518 5.092 5.853 2.310 -1.5527 -2.0537 -0.7990 + 7833TIP3 H245519 4.962 5.920 2.270 -0.3675 1.4886 0.8484 + 7834TIP3 OH245520 3.506 5.332 0.377 0.9137 -0.1830 0.1881 + 7834TIP3 H145521 3.420 5.358 0.343 0.7008 -2.3093 -1.1633 + 7834TIP3 H245522 3.548 5.414 0.401 -1.3243 0.9668 0.5046 + 7835TIP3 OH245523 4.346 4.412 1.995 0.1089 -0.2476 -0.2443 + 7835TIP3 H145524 4.343 4.463 2.075 -1.5257 -2.3567 1.1599 + 7835TIP3 H245525 4.353 4.321 2.024 -1.8644 -1.1964 -2.3906 + 7836TIP3 OH245526 3.590 6.938 8.128 -0.6900 0.1207 -0.3342 + 7836TIP3 H145527 3.666 6.880 8.133 -0.9397 -0.3874 -1.9802 + 7836TIP3 H245528 3.563 6.950 8.219 1.2679 0.2076 0.2775 + 7837TIP3 OH245529 1.488 2.968 1.836 -0.3348 -0.2040 0.1380 + 7837TIP3 H145530 1.501 2.916 1.756 1.1089 1.8361 -1.0380 + 7837TIP3 H245531 1.559 2.941 1.893 -0.4121 -0.5101 0.0917 + 7838TIP3 OH245532 5.943 1.924 1.828 -0.5223 0.2248 0.1543 + 7838TIP3 H145533 5.990 1.893 1.751 -0.0418 0.0606 0.5119 + 7838TIP3 H245534 6.008 1.972 1.878 -0.8420 0.3599 0.4417 + 7839TIP3 OH245535 7.485 0.289 8.690 0.2668 -0.1361 -0.6368 + 7839TIP3 H145536 7.508 0.205 8.651 0.0261 0.9312 -3.2890 + 7839TIP3 H245537 7.541 0.353 8.645 -1.0522 1.3593 -0.2504 + 7840TIP3 OH245538 6.536 1.934 8.615 -0.5304 0.5432 -0.2907 + 7840TIP3 H145539 6.443 1.927 8.636 -0.1726 -0.0421 1.2726 + 7840TIP3 H245540 6.550 2.026 8.595 -1.2650 0.8301 0.4649 + 7841TIP3 OH245541 6.940 5.787 9.631 0.3802 0.3874 0.2945 + 7841TIP3 H145542 6.861 5.827 9.669 0.3616 -2.0500 3.1036 + 7841TIP3 H245543 6.908 5.743 9.553 -0.4348 1.8344 -0.2441 + 7842TIP3 OH245544 7.438 5.583 8.766 -0.4791 0.4806 0.0439 + 7842TIP3 H145545 7.521 5.610 8.805 0.4365 -3.1621 0.9886 + 7842TIP3 H245546 7.463 5.532 8.689 -1.8203 -0.4809 0.2060 + 7843TIP3 OH245547 3.738 5.074 1.348 -0.3155 -0.6521 0.3001 + 7843TIP3 H145548 3.658 5.021 1.348 0.1181 -1.4275 -2.2021 + 7843TIP3 H245549 3.802 5.020 1.303 1.4859 0.1921 1.7502 + 7844TIP3 OH245550 3.719 2.776 9.654 -0.3941 -0.1790 0.5333 + 7844TIP3 H145551 3.724 2.703 9.592 -0.4588 -1.2703 1.7682 + 7844TIP3 H245552 3.712 2.734 9.740 0.1821 1.2858 1.3318 + 7845TIP3 OH245553 4.521 3.986 0.931 -0.5047 -0.0904 0.3081 + 7845TIP3 H145554 4.526 4.067 0.880 0.1506 -0.1340 0.2904 + 7845TIP3 H245555 4.484 4.012 1.015 -1.2848 0.0405 -0.0633 + 7846TIP3 OH245556 5.054 0.343 2.239 0.1013 -0.4282 0.1282 + 7846TIP3 H145557 5.141 0.382 2.235 -0.0807 0.2773 2.2264 + 7846TIP3 H245558 5.012 0.369 2.156 1.3252 0.5263 -0.2178 + 7847TIP3 OH245559 6.726 3.341 8.161 -0.1324 -0.2480 0.1047 + 7847TIP3 H145560 6.708 3.284 8.086 -0.6447 1.2367 -0.9582 + 7847TIP3 H245561 6.750 3.425 8.121 -3.2878 1.4929 1.5752 + 7848TIP3 OH245562 4.526 3.945 1.758 0.4760 0.2434 0.0590 + 7848TIP3 H145563 4.572 4.013 1.807 -0.7728 1.9725 -1.0432 + 7848TIP3 H245564 4.557 3.955 1.668 0.4115 -0.7989 -0.0943 + 7849TIP3 OH245565 2.490 6.534 2.322 0.2608 -0.3946 0.2776 + 7849TIP3 H145566 2.425 6.592 2.360 -0.1994 -1.6791 1.5366 + 7849TIP3 H245567 2.457 6.446 2.340 1.7781 -1.0633 -0.0792 + 7850TIP3 OH245568 6.829 0.426 2.996 0.1086 0.6062 0.1403 + 7850TIP3 H145569 6.877 0.383 3.067 1.0572 -1.9214 -1.8471 + 7850TIP3 H245570 6.758 0.365 2.975 1.7976 -0.5067 -3.1375 + 7851TIP3 OH245571 1.624 3.202 7.639 -0.2410 0.1921 -0.1022 + 7851TIP3 H145572 1.716 3.178 7.626 -0.4255 -0.0550 -1.0434 + 7851TIP3 H245573 1.584 3.192 7.552 -1.4850 -1.1629 0.5714 + 7852TIP3 OH245574 6.173 2.276 9.735 -0.1147 0.1263 -0.4507 + 7852TIP3 H145575 6.196 2.359 9.778 0.8102 0.9487 -2.3767 + 7852TIP3 H245576 6.080 2.265 9.753 -0.2155 1.4967 0.0149 + 7853TIP3 OH245577 7.513 4.418 7.329 0.1271 0.4631 0.1339 + 7853TIP3 H145578 7.546 4.505 7.353 0.7596 -0.0209 1.0990 + 7853TIP3 H245579 7.550 4.359 7.396 2.5727 -1.1185 -2.3867 + 7854TIP3 OH245580 3.677 2.519 0.120 -0.2687 -0.7469 0.4985 + 7854TIP3 H145581 3.603 2.481 0.072 0.5464 -0.2429 -1.2383 + 7854TIP3 H245582 3.636 2.563 0.195 -1.8071 -0.1245 -0.6282 + 7855TIP3 OH245583 1.319 5.621 8.864 -0.4051 0.0659 -0.2476 + 7855TIP3 H145584 1.379 5.561 8.907 1.8965 3.3031 1.5324 + 7855TIP3 H245585 1.246 5.631 8.926 0.1923 0.5468 0.3939 + 7856TIP3 OH245586 5.244 6.094 7.596 0.5078 -0.2068 -1.0725 + 7856TIP3 H145587 5.183 6.142 7.652 0.0313 -0.5000 -1.3363 + 7856TIP3 H245588 5.191 6.065 7.522 0.9522 -0.5297 -1.2674 + 7857TIP3 OH245589 2.309 7.001 9.440 -0.8945 -0.3881 0.1940 + 7857TIP3 H145590 2.249 6.928 9.432 -0.6300 -0.5009 -0.8493 + 7857TIP3 H245591 2.386 6.975 9.388 -0.5169 0.3336 0.3768 + 7858TIP3 OH245592 0.852 0.514 1.289 -0.3771 0.2254 0.0183 + 7858TIP3 H145593 0.902 0.573 1.233 -1.9777 0.9265 -0.7354 + 7858TIP3 H245594 0.886 0.427 1.271 0.7141 0.7113 -0.2868 + 7859TIP3 OH245595 1.976 2.992 2.521 -0.0891 -0.3372 -0.1770 + 7859TIP3 H145596 2.030 3.062 2.559 0.0406 0.5621 -1.9189 + 7859TIP3 H245597 1.973 2.925 2.589 0.7957 0.8404 1.0866 + 7860TIP3 OH245598 5.407 6.016 6.967 -0.1909 -0.2169 -0.3724 + 7860TIP3 H145599 5.466 5.941 6.961 1.1934 0.7875 0.2631 + 7860TIP3 H245600 5.403 6.050 6.877 1.1304 0.3511 -0.2540 + 7861TIP3 OH245601 1.671 6.735 8.145 0.5104 -0.2572 -0.2773 + 7861TIP3 H145602 1.762 6.746 8.170 0.2856 0.2008 0.3699 + 7861TIP3 H245603 1.664 6.776 8.059 0.9101 -0.2874 -0.3251 + 7862TIP3 OH245604 1.730 7.301 9.538 -0.6513 0.2648 0.1853 + 7862TIP3 H145605 1.773 7.252 9.468 0.3690 -0.1278 1.0571 + 7862TIP3 H245606 1.659 7.244 9.568 -0.1532 -0.2230 0.4607 + 7863TIP3 OH245607 1.587 0.929 6.831 -0.7699 0.5918 0.1428 + 7863TIP3 H145608 1.640 0.992 6.879 0.6392 0.5221 -1.2583 + 7863TIP3 H245609 1.506 0.923 6.882 0.5671 0.6177 2.4016 + 7864TIP3 OH245610 7.026 6.614 7.427 0.2552 0.0997 0.7706 + 7864TIP3 H145611 7.094 6.565 7.471 -0.0357 -1.7067 -0.6687 + 7864TIP3 H245612 7.061 6.632 7.340 -0.6253 0.2291 0.4236 + 7865TIP3 OH245613 7.584 4.465 9.642 -0.2519 -0.0857 -0.3099 + 7865TIP3 H145614 7.597 4.452 9.736 1.2293 -2.0554 -0.7154 + 7865TIP3 H245615 7.673 4.468 9.606 -0.8015 -0.2769 -1.7450 + 7866TIP3 OH245616 1.495 5.063 9.372 0.2045 0.0147 0.1465 + 7866TIP3 H145617 1.405 5.069 9.340 -0.6488 -0.1465 2.3350 + 7866TIP3 H245618 1.499 4.978 9.416 0.4372 1.2835 2.7520 + 7867TIP3 OH245619 2.913 4.322 1.939 0.0798 0.0603 -0.0034 + 7867TIP3 H145620 2.877 4.382 2.005 -1.9277 -1.1064 0.0331 + 7867TIP3 H245621 2.852 4.248 1.938 -0.0586 0.0804 -3.2261 + 7868TIP3 OH245622 4.650 6.003 8.469 -0.2321 -0.2154 -0.6572 + 7868TIP3 H145623 4.701 6.081 8.445 0.4895 -0.7831 -1.0020 + 7868TIP3 H245624 4.668 5.990 8.562 1.9725 -1.6182 -1.2129 + 7869TIP3 OH245625 6.465 7.246 7.228 -0.2847 -0.4483 -0.3851 + 7869TIP3 H145626 6.463 7.251 7.132 2.0312 -0.2726 -0.4834 + 7869TIP3 H245627 6.493 7.332 7.256 -0.7691 -0.5549 0.4577 + 7870TIP3 OH245628 2.351 4.702 2.356 -0.3005 -0.3396 -0.6150 + 7870TIP3 H145629 2.346 4.792 2.322 -0.7174 0.0937 0.5515 + 7870TIP3 H245630 2.440 4.694 2.390 -0.9380 0.4182 1.3295 + 7871TIP3 OH245631 3.094 4.215 7.270 0.5195 -0.2791 0.1830 + 7871TIP3 H145632 3.012 4.264 7.270 -0.2010 -1.4042 -1.0348 + 7871TIP3 H245633 3.089 4.160 7.192 2.6451 -0.0608 -0.1713 + 7872TIP3 OH245634 2.291 5.124 1.548 0.0007 0.4888 -0.2169 + 7872TIP3 H145635 2.377 5.126 1.591 -0.0742 -2.7114 0.3248 + 7872TIP3 H245636 2.309 5.149 1.457 1.6639 -0.7229 -0.2715 + 7873TIP3 OH245637 3.487 6.673 9.806 -0.7029 0.1169 -0.1621 + 7873TIP3 H145638 3.560 6.679 9.868 -0.8534 0.0405 0.0256 + 7873TIP3 H245639 3.468 6.764 9.783 0.2920 0.0752 -1.2159 + 7874TIP3 OH245640 6.437 4.099 7.438 0.3856 -0.4038 -0.0709 + 7874TIP3 H145641 6.368 4.083 7.503 0.3664 -0.4871 -0.1119 + 7874TIP3 H245642 6.496 4.024 7.448 -0.6445 -1.4413 -1.5102 + 7875TIP3 OH245643 6.156 5.511 2.784 -0.3151 0.2208 -0.5582 + 7875TIP3 H145644 6.062 5.532 2.792 -0.0766 0.5614 2.8240 + 7875TIP3 H245645 6.169 5.438 2.844 1.6921 0.5427 -0.5478 + 7876TIP3 OH245646 6.595 4.688 7.855 -0.1034 0.2545 -0.3707 + 7876TIP3 H145647 6.681 4.726 7.870 0.9119 -2.1995 0.6379 + 7876TIP3 H245648 6.543 4.759 7.817 2.0796 2.0637 -0.1766 + 7877TIP3 OH245649 3.261 0.052 2.631 0.1769 -0.1050 0.6832 + 7877TIP3 H145650 3.170 0.058 2.602 0.2014 0.9233 0.7763 + 7877TIP3 H245651 3.282 0.140 2.663 1.4130 -0.1304 0.0159 + 7878TIP3 OH245652 2.822 1.466 9.393 0.4364 -0.1184 -0.2436 + 7878TIP3 H145653 2.901 1.445 9.342 -0.2623 -0.4115 -1.2384 + 7878TIP3 H245654 2.752 1.418 9.349 -0.2137 -0.3108 0.9589 + 7879TIP3 OH245655 5.510 6.175 8.502 0.0342 -0.0968 0.0200 + 7879TIP3 H145656 5.466 6.233 8.564 1.8547 0.3451 0.9975 + 7879TIP3 H245657 5.562 6.117 8.558 -0.3452 -1.4733 -1.0272 + 7880TIP3 OH245658 4.244 1.845 7.067 -0.2383 0.4485 0.0179 + 7880TIP3 H145659 4.294 1.918 7.104 0.3768 1.1640 -2.0591 + 7880TIP3 H245660 4.265 1.847 6.974 -0.8338 -1.9236 -0.2299 + 7881TIP3 OH245661 1.928 4.073 9.925 -0.1216 0.6543 -0.1023 + 7881TIP3 H145662 2.010 4.058 9.878 -0.0132 1.1635 -0.0910 + 7881TIP3 H245663 1.888 3.987 9.935 0.6533 0.3375 0.3219 + 7882TIP3 OH245664 6.550 4.457 2.022 -0.7401 -0.1406 0.4425 + 7882TIP3 H145665 6.570 4.464 2.116 -1.1237 -0.4321 0.5464 + 7882TIP3 H245666 6.504 4.538 2.002 -1.8846 -0.6791 0.8204 + 7883TIP3 OH245667 7.456 0.845 7.218 -0.1542 0.2292 -0.0941 + 7883TIP3 H145668 7.371 0.805 7.200 -0.3189 1.1516 -1.5303 + 7883TIP3 H245669 7.445 0.890 7.301 -0.8153 -0.3156 0.1184 + 7884TIP3 OH245670 6.225 1.692 6.567 0.0437 0.0505 -0.1760 + 7884TIP3 H145671 6.220 1.597 6.556 0.9717 -0.0864 0.4110 + 7884TIP3 H245672 6.283 1.722 6.497 2.0063 -0.2019 1.2517 + 7885TIP3 OH245673 2.582 4.263 7.426 -0.2313 0.2340 -0.1537 + 7885TIP3 H145674 2.529 4.271 7.506 -0.4939 -2.5676 0.0523 + 7885TIP3 H245675 2.529 4.303 7.358 -1.2291 0.2614 0.6196 + 7886TIP3 OH245676 2.774 5.638 6.776 -0.1215 -0.2535 -0.0318 + 7886TIP3 H145677 2.793 5.648 6.683 0.0939 -1.2448 -0.1007 + 7886TIP3 H245678 2.695 5.585 6.779 0.3545 -0.9547 0.3630 + 7887TIP3 OH245679 1.464 0.550 0.589 -0.2686 -0.2928 0.5246 + 7887TIP3 H145680 1.370 0.535 0.574 -1.0537 0.7886 3.5825 + 7887TIP3 H245681 1.492 0.477 0.643 0.8357 -0.8346 -0.7128 + 7888TIP3 OH245682 0.756 2.124 0.708 1.0546 0.9320 -0.2623 + 7888TIP3 H145683 0.764 2.040 0.663 0.5417 0.0906 1.1587 + 7888TIP3 H245684 0.829 2.176 0.673 0.1265 0.6985 -2.7439 + 7889TIP3 OH245685 6.422 2.235 8.296 -0.8435 0.0168 0.7246 + 7889TIP3 H145686 6.495 2.213 8.238 -0.8695 1.5638 0.0642 + 7889TIP3 H245687 6.355 2.272 8.239 -1.5896 -0.0627 1.5175 + 7890TIP3 OH245688 5.460 2.898 0.274 -0.0188 -0.5262 -0.1848 + 7890TIP3 H145689 5.446 2.992 0.278 -1.2780 -0.6553 -1.0002 + 7890TIP3 H245690 5.555 2.887 0.274 0.1349 0.7340 -0.0433 + 7891TIP3 OH245691 7.401 0.519 8.875 0.0991 0.6867 -0.2741 + 7891TIP3 H145692 7.436 0.440 8.918 -1.2126 0.1117 -0.2089 + 7891TIP3 H245693 7.418 0.505 8.782 -0.3186 0.2030 -0.2848 + 7892TIP3 OH245694 1.019 0.351 2.301 0.4878 0.3385 0.0344 + 7892TIP3 H145695 1.078 0.424 2.319 0.0571 0.9245 -0.8422 + 7892TIP3 H245696 0.944 0.367 2.358 0.4774 0.4803 -0.0177 + 7893TIP3 OH245697 6.689 1.259 8.982 -0.6890 0.6961 0.6218 + 7893TIP3 H145698 6.753 1.239 8.914 -0.5116 3.5749 -0.1985 + 7893TIP3 H245699 6.715 1.205 9.057 0.8912 -0.3798 -0.6462 + 7894TIP3 OH245700 7.320 2.162 2.356 0.2092 0.8459 -0.2438 + 7894TIP3 H145701 7.354 2.232 2.300 -2.4166 1.8997 -0.6531 + 7894TIP3 H245702 7.308 2.203 2.442 0.6897 0.2838 0.0974 + 7895TIP3 OH245703 2.904 3.949 9.076 0.7126 -0.0824 -0.8474 + 7895TIP3 H145704 2.997 3.957 9.056 0.5925 1.4946 -0.8862 + 7895TIP3 H245705 2.894 3.861 9.112 2.2588 -0.1726 -0.6051 + 7896TIP3 OH245706 3.101 2.682 8.522 0.4485 -0.0350 -0.2499 + 7896TIP3 H145707 3.048 2.706 8.446 0.5832 -1.0831 -0.6785 + 7896TIP3 H245708 3.094 2.587 8.528 0.8830 -0.0213 0.7267 + 7897TIP3 OH245709 5.541 1.362 1.684 -0.5243 0.3458 -0.3765 + 7897TIP3 H145710 5.473 1.429 1.675 -2.3331 -1.3236 0.2391 + 7897TIP3 H245711 5.536 1.336 1.776 1.4804 0.6641 -0.1245 + 7898TIP3 OH245712 6.246 3.918 9.092 -0.0027 -0.6685 -0.3566 + 7898TIP3 H145713 6.290 3.835 9.111 0.5863 -0.6321 -1.4880 + 7898TIP3 H245714 6.288 3.982 9.150 0.6017 -0.8726 -0.5657 + 7899TIP3 OH245715 2.405 4.313 1.263 0.3017 -0.4688 -0.4520 + 7899TIP3 H145716 2.333 4.285 1.206 0.9750 -0.8179 -1.1600 + 7899TIP3 H245717 2.385 4.274 1.348 -0.0663 -1.0370 -0.7892 + 7900TIP3 OH245718 5.787 5.754 1.035 -0.6858 -0.0918 0.7367 + 7900TIP3 H145719 5.805 5.717 1.122 -0.2032 -0.1673 0.6053 + 7900TIP3 H245720 5.748 5.840 1.053 0.6492 0.4670 1.0158 + 7901TIP3 OH245721 3.679 0.944 3.084 -0.2918 0.1815 0.3904 + 7901TIP3 H145722 3.721 1.025 3.113 0.1249 0.4478 -0.8953 + 7901TIP3 H245723 3.740 0.875 3.108 0.1065 0.4053 0.0301 + 7902TIP3 OH245724 4.801 2.507 2.428 -0.4336 -0.0753 0.3066 + 7902TIP3 H145725 4.809 2.602 2.428 -2.1015 0.1017 0.5435 + 7902TIP3 H245726 4.838 2.480 2.512 -0.4993 0.4289 0.5043 + 7903TIP3 OH245727 2.055 2.897 0.677 0.1873 0.0379 0.1550 + 7903TIP3 H145728 2.095 2.984 0.682 0.9588 -0.3297 0.4447 + 7903TIP3 H245729 1.965 2.911 0.709 0.7964 0.4305 1.7804 + 7904TIP3 OH245730 0.661 5.345 9.880 0.2662 -0.0596 -0.1447 + 7904TIP3 H145731 0.606 5.389 9.945 -1.0904 0.3358 -1.5069 + 7904TIP3 H245732 0.686 5.263 9.922 -3.0999 -1.2549 -0.1417 + 7905TIP3 OH245733 0.539 7.002 9.949 0.2901 0.0261 0.0956 + 7905TIP3 H145734 0.536 6.989 10.044 -2.4173 2.9333 0.5736 + 7905TIP3 H245735 0.608 7.067 9.936 -1.3371 1.9490 0.5636 + 7906TIP3 OH245736 4.076 3.248 9.593 0.2939 -0.9298 0.1204 + 7906TIP3 H145737 4.016 3.177 9.570 -0.4393 -0.3030 0.0192 + 7906TIP3 H245738 4.024 3.328 9.580 1.3431 -0.3306 -0.5491 + 7907TIP3 OH245739 2.722 7.063 2.153 0.2779 -0.3124 -0.4068 + 7907TIP3 H145740 2.721 6.969 2.167 2.9041 -0.5965 -1.6557 + 7907TIP3 H245741 2.694 7.100 2.237 0.5757 -2.1622 0.5480 + 7908TIP3 OH245742 0.944 0.329 9.603 -0.3440 0.3056 -0.5521 + 7908TIP3 H145743 0.970 0.253 9.655 1.6834 1.5221 0.3595 + 7908TIP3 H245744 0.997 0.322 9.524 0.2828 1.0328 -0.2105 + 7909TIP3 OH245745 7.334 0.441 2.344 0.4257 0.5449 0.8536 + 7909TIP3 H145746 7.268 0.501 2.310 0.4763 -0.4479 -1.1597 + 7909TIP3 H245747 7.302 0.416 2.431 -1.9488 0.0116 -0.0946 + 7910TIP3 OH245748 0.294 0.738 0.325 -0.1678 0.6520 0.2450 + 7910TIP3 H145749 0.267 0.646 0.319 -1.4704 0.9865 0.6631 + 7910TIP3 H245750 0.216 0.788 0.302 -0.0647 1.6843 1.9622 + 7911TIP3 OH245751 3.382 7.444 0.088 0.7368 -0.1671 -0.0955 + 7911TIP3 H145752 3.400 7.536 0.072 -2.1888 0.2005 -2.0199 + 7911TIP3 H245753 3.446 7.397 0.034 0.3724 0.8486 -1.4601 + 7912TIP3 OH245754 6.205 6.041 9.602 1.3291 -0.0258 -0.4107 + 7912TIP3 H145755 6.249 6.037 9.517 1.6627 1.2607 -0.3145 + 7912TIP3 H245756 6.124 6.088 9.585 1.1488 -0.2265 -0.1172 + 7913TIP3 OH245757 2.316 4.247 1.509 0.3924 0.2913 -0.3476 + 7913TIP3 H145758 2.225 4.275 1.503 0.2386 -0.2103 -0.4037 + 7913TIP3 H245759 2.320 4.194 1.588 0.7490 0.7228 -0.0739 + 7914TIP3 OH245760 6.306 7.466 2.256 0.5226 -0.2464 -0.2810 + 7914TIP3 H145761 6.378 7.515 2.218 -0.8800 0.9387 -1.5113 + 7914TIP3 H245762 6.289 7.509 2.340 0.3430 0.3758 -0.6318 + 7915TIP3 OH245763 6.128 2.290 7.774 0.0975 0.2898 -0.3105 + 7915TIP3 H145764 6.078 2.362 7.736 0.4179 -0.1718 -1.6456 + 7915TIP3 H245765 6.136 2.226 7.703 1.9681 0.0530 0.0663 + 7916TIP3 OH245766 2.089 0.341 9.575 0.0636 -0.2737 -0.5599 + 7916TIP3 H145767 2.086 0.430 9.609 0.6473 -0.6267 0.4558 + 7916TIP3 H245768 2.009 0.300 9.606 0.5750 -0.5824 0.3815 + 7917TIP3 OH245769 6.298 0.558 7.317 -0.6445 -0.0522 -0.7002 + 7917TIP3 H145770 6.334 0.478 7.278 0.9567 0.4146 -0.2500 + 7917TIP3 H245771 6.224 0.580 7.261 -0.1000 -0.9342 -1.8210 + 7918TIP3 OH245772 1.658 0.061 2.124 -0.5282 -0.0580 0.3653 + 7918TIP3 H145773 1.723 -0.002 2.154 -1.9437 -0.7808 2.0980 + 7918TIP3 H245774 1.661 0.055 2.028 -0.9707 -3.1602 0.4518 + 7919TIP3 OH245775 1.899 1.845 9.970 -0.2967 -0.0122 -0.3429 + 7919TIP3 H145776 1.844 1.779 9.927 2.0364 -2.9215 0.7666 + 7919TIP3 H245777 1.859 1.858 10.055 -2.1449 1.9921 -1.4419 + 7920TIP3 OH245778 1.636 7.530 7.487 -0.4201 0.0466 0.1333 + 7920TIP3 H145779 1.543 7.523 7.510 -0.4941 2.7428 1.0796 + 7920TIP3 H245780 1.643 7.617 7.448 2.0321 0.7850 1.9974 + 7921TIP3 OH245781 1.877 1.190 9.834 0.5297 -0.4132 -0.2474 + 7921TIP3 H145782 1.829 1.131 9.775 0.6891 -0.9341 0.1386 + 7921TIP3 H245783 1.968 1.179 9.808 0.3616 1.7608 -2.0621 + 7922TIP3 OH245784 3.660 6.184 2.445 -0.0061 -0.3839 -0.1279 + 7922TIP3 H145785 3.721 6.113 2.461 0.7855 0.2707 -0.1542 + 7922TIP3 H245786 3.645 6.223 2.531 -0.0284 -0.2517 -0.1909 + 7923TIP3 OH245787 5.863 2.832 7.439 -0.5035 0.0186 -0.1763 + 7923TIP3 H145788 5.840 2.783 7.360 0.5849 -0.5518 -0.1543 + 7923TIP3 H245789 5.940 2.787 7.474 0.3514 1.5701 0.0177 + 7924TIP3 OH245790 3.142 2.151 8.248 -0.1100 0.1851 -0.2956 + 7924TIP3 H145791 3.100 2.065 8.248 -0.2628 0.1500 2.4703 + 7924TIP3 H245792 3.070 2.212 8.267 0.2524 0.7570 -0.7315 + 7925TIP3 OH245793 7.135 3.291 0.947 0.4209 0.3756 0.0997 + 7925TIP3 H145794 7.146 3.373 0.997 -0.9029 0.3316 0.5134 + 7925TIP3 H245795 7.075 3.239 1.001 0.9060 -0.6931 -0.3778 + 7926TIP3 OH245796 4.228 3.682 2.243 -0.4249 -0.0331 -0.4760 + 7926TIP3 H145797 4.147 3.709 2.199 0.0433 -0.0088 -1.3353 + 7926TIP3 H245798 4.226 3.728 2.327 -0.4821 1.3179 -1.1993 + 7927TIP3 OH245799 5.309 0.166 1.824 -0.1828 0.1969 -0.0125 + 7927TIP3 H145800 5.404 0.175 1.820 -0.0393 -0.8717 0.4642 + 7927TIP3 H245801 5.283 0.219 1.900 0.0516 0.3944 -0.0712 + 7928TIP3 OH245802 6.815 1.022 3.387 0.0111 -0.0831 -0.0505 + 7928TIP3 H145803 6.876 1.092 3.366 3.2882 -3.0558 -1.5490 + 7928TIP3 H245804 6.816 1.016 3.482 0.3972 1.2417 0.0474 + 7929TIP3 OH245805 3.053 2.286 6.530 0.0437 -0.4505 0.4345 + 7929TIP3 H145806 3.053 2.192 6.516 -1.0043 -0.4954 0.6582 + 7929TIP3 H245807 2.972 2.317 6.490 0.0270 0.2495 0.9774 + 7930TIP3 OH245808 5.298 4.840 7.495 0.0339 0.4131 -0.4002 + 7930TIP3 H145809 5.236 4.780 7.536 1.8454 -0.3030 1.4788 + 7930TIP3 H245810 5.249 4.920 7.481 -2.0627 -0.9820 -1.6410 + 7931TIP3 OH245811 5.011 3.458 9.348 -0.1422 0.4940 0.2172 + 7931TIP3 H145812 5.035 3.370 9.378 -0.8496 -0.4114 -1.7363 + 7931TIP3 H245813 4.926 3.475 9.390 -0.3373 -0.0429 0.0404 + 7932TIP3 OH245814 3.281 3.260 0.299 0.1110 -0.4773 0.4523 + 7932TIP3 H145815 3.337 3.284 0.373 1.9136 -1.1952 -0.5877 + 7932TIP3 H245816 3.291 3.332 0.237 -1.7422 0.3336 1.0490 + 7933TIP3 OH245817 6.659 7.095 2.818 0.2883 -0.7320 -0.4963 + 7933TIP3 H145818 6.715 7.066 2.747 2.1596 0.4620 0.4154 + 7933TIP3 H245819 6.701 7.062 2.897 0.5945 1.4380 0.3104 + 7934TIP3 OH245820 6.141 3.026 0.241 0.4570 -0.1892 -0.2796 + 7934TIP3 H145821 6.163 3.066 0.157 0.3282 2.2140 0.7514 + 7934TIP3 H245822 6.225 3.002 0.279 0.8241 1.8041 0.2869 + 7935TIP3 OH245823 4.862 2.216 8.344 0.1246 -0.9076 -0.1875 + 7935TIP3 H145824 4.772 2.209 8.312 0.6884 -0.6992 -1.8964 + 7935TIP3 H245825 4.890 2.125 8.356 0.4578 -1.0671 -1.9743 + 7936TIP3 OH245826 0.450 1.400 0.084 0.4446 0.1574 0.3757 + 7936TIP3 H145827 0.444 1.485 0.041 -3.9569 0.9099 1.9683 + 7936TIP3 H245828 0.442 1.419 0.177 -1.6284 -1.9252 0.7327 + 7937TIP3 OH245829 5.167 1.375 1.402 0.5312 0.0501 -0.8416 + 7937TIP3 H145830 5.153 1.411 1.314 0.9599 -1.0613 -1.3858 + 7937TIP3 H245831 5.238 1.311 1.390 0.8529 0.1638 0.3919 + 7938TIP3 OH245832 5.550 3.627 9.058 0.0770 -0.7605 0.1288 + 7938TIP3 H145833 5.525 3.718 9.073 3.5665 0.5653 -0.9815 + 7938TIP3 H245834 5.579 3.596 9.144 -1.6297 -1.1039 0.6277 + 7939TIP3 OH245835 5.005 3.613 8.737 0.3970 -0.0162 -0.4396 + 7939TIP3 H145836 5.064 3.677 8.778 1.3342 -0.8525 -0.4443 + 7939TIP3 H245837 4.918 3.651 8.748 1.0341 1.9947 -1.7829 + 7940TIP3 OH245838 4.952 5.289 8.072 -0.1209 0.6892 0.6342 + 7940TIP3 H145839 4.893 5.362 8.091 0.1674 1.0062 0.3312 + 7940TIP3 H245840 4.964 5.291 7.977 -0.7485 -0.2548 0.5176 + 7941TIP3 OH245841 5.959 1.314 6.788 -0.5323 -0.1377 -0.1472 + 7941TIP3 H145842 6.051 1.297 6.806 -0.7177 -2.1473 -0.7697 + 7941TIP3 H245843 5.948 1.408 6.802 1.5307 0.0947 0.2122 + 7942TIP3 OH245844 0.040 6.821 2.506 0.1922 0.2093 0.4153 + 7942TIP3 H145845 0.028 6.886 2.574 0.0882 0.1865 0.4189 + 7942TIP3 H245846 0.066 6.742 2.553 -0.1072 0.1298 0.4516 + 7943TIP3 OH245847 0.550 7.313 0.969 -0.2981 -0.7322 0.1282 + 7943TIP3 H145848 0.532 7.273 0.884 -2.7690 0.9326 -0.2305 + 7943TIP3 H245849 0.584 7.241 1.022 0.2722 -2.0740 -1.9137 + 7944TIP3 OH245850 0.998 1.105 0.739 0.1109 -0.2033 -0.1928 + 7944TIP3 H145851 1.078 1.055 0.723 0.4530 0.4086 -0.4176 + 7944TIP3 H245852 1.020 1.195 0.714 -0.7448 -0.0901 -0.5683 + 7945TIP3 OH245853 4.254 1.840 3.339 0.2131 0.3856 0.2027 + 7945TIP3 H145854 4.252 1.760 3.392 1.8542 0.1138 -0.0834 + 7945TIP3 H245855 4.166 1.875 3.345 -0.5704 -1.4782 0.3003 + 7946TIP3 OH245856 7.534 0.162 9.757 -0.4388 0.3818 -0.6814 + 7946TIP3 H145857 7.569 0.169 9.846 -0.8730 -2.1457 -0.2511 + 7946TIP3 H245858 7.439 0.154 9.769 -0.2989 -3.6676 -0.9661 + 7947TIP3 OH245859 4.310 4.118 8.532 -0.3961 0.1614 -0.5575 + 7947TIP3 H145860 4.302 4.078 8.618 0.2748 -0.2396 -0.6734 + 7947TIP3 H245861 4.276 4.207 8.543 0.1793 0.2965 0.2566 + 7948TIP3 OH245862 4.113 4.707 1.670 0.1849 -0.3836 -0.0087 + 7948TIP3 H145863 4.079 4.622 1.696 -2.3881 0.7717 0.6838 + 7948TIP3 H245864 4.118 4.757 1.752 -1.5483 1.1397 -0.7494 + 7949TIP3 OH245865 7.152 0.893 8.612 -0.2962 -0.8604 -0.0860 + 7949TIP3 H145866 7.201 0.903 8.694 -0.9953 -0.7758 0.3328 + 7949TIP3 H245867 7.184 0.811 8.575 -0.3213 -1.1487 0.5189 + 7950TIP3 OH245868 6.614 5.494 9.485 -0.2668 -0.6544 -1.0393 + 7950TIP3 H145869 6.531 5.467 9.524 0.2961 -2.6109 -1.1223 + 7950TIP3 H245870 6.639 5.421 9.428 3.0686 -1.6311 1.3802 + 7951TIP3 OH245871 1.600 1.052 8.670 0.2660 -0.1945 -0.6030 + 7951TIP3 H145872 1.618 1.095 8.754 -4.2392 -0.1566 0.5899 + 7951TIP3 H245873 1.627 1.116 8.605 -0.5967 1.9216 1.0000 + 7952TIP3 OH245874 2.722 7.342 0.457 -0.3848 -0.3353 0.1166 + 7952TIP3 H145875 2.709 7.249 0.474 -0.8579 -0.0392 1.5734 + 7952TIP3 H245876 2.666 7.386 0.522 0.8944 0.9627 0.3930 + 7953TIP3 OH245877 1.196 1.072 7.375 0.2479 0.1379 0.1007 + 7953TIP3 H145878 1.200 1.065 7.279 -1.3822 -0.9980 0.0926 + 7953TIP3 H245879 1.225 1.162 7.393 1.8404 -0.0346 -1.3398 + 7954TIP3 OH245880 4.602 2.346 2.941 -0.7977 0.7232 -0.5671 + 7954TIP3 H145881 4.614 2.440 2.927 -1.8585 0.6124 -2.6031 + 7954TIP3 H245882 4.527 2.340 3.001 0.0769 1.1623 0.6045 + 7955TIP3 OH245883 6.858 5.426 1.209 -0.0805 0.4804 -0.2915 + 7955TIP3 H145884 6.945 5.393 1.187 -0.1975 0.6026 -0.9545 + 7955TIP3 H245885 6.804 5.401 1.134 -1.0430 -1.2518 0.9034 + 7956TIP3 OH245886 1.893 3.138 1.956 0.0594 0.3857 0.1759 + 7956TIP3 H145887 1.933 3.130 2.043 -0.1151 -0.5312 0.1814 + 7956TIP3 H245888 1.923 3.061 1.909 1.2041 1.5191 -1.0315 + 7957TIP3 OH245889 2.551 4.729 6.601 -0.7158 -0.2123 -0.0852 + 7957TIP3 H145890 2.618 4.790 6.571 -0.9296 1.4045 2.4063 + 7957TIP3 H245891 2.590 4.642 6.591 1.9473 0.6794 1.5671 + 7958TIP3 OH245892 2.552 2.463 2.341 0.3297 0.2559 0.3751 + 7958TIP3 H145893 2.633 2.450 2.291 -0.2642 0.9934 -0.8184 + 7958TIP3 H245894 2.574 2.434 2.429 2.0004 0.7575 0.1581 + 7959TIP3 OH245895 2.503 0.610 2.187 0.3570 0.1644 0.2338 + 7959TIP3 H145896 2.492 0.605 2.281 -1.7766 2.5960 0.2277 + 7959TIP3 H245897 2.473 0.526 2.154 1.0428 -0.6720 1.6677 + 7960TIP3 OH245898 2.713 1.781 2.516 -0.1588 -0.2516 0.1696 + 7960TIP3 H145899 2.640 1.733 2.555 -0.9485 0.4017 -0.4822 + 7960TIP3 H245900 2.674 1.833 2.446 0.6986 1.1612 0.6815 + 7961TIP3 OH245901 4.522 4.644 0.795 0.1635 0.4467 -0.6050 + 7961TIP3 H145902 4.612 4.671 0.814 -0.1113 1.0979 -0.1739 + 7961TIP3 H245903 4.492 4.708 0.730 -0.1892 0.6139 -0.2811 + 7962TIP3 OH245904 1.087 1.184 7.958 0.2262 -0.7566 0.4724 + 7962TIP3 H145905 1.017 1.143 8.008 -0.7707 -0.0393 -0.3052 + 7962TIP3 H245906 1.055 1.187 7.868 2.0378 -2.1268 -0.2834 + 7963TIP3 OH245907 5.485 6.859 1.271 0.9421 0.5874 0.1473 + 7963TIP3 H145908 5.414 6.924 1.271 1.6607 1.4045 1.4221 + 7963TIP3 H245909 5.472 6.809 1.352 -0.0820 -1.4795 -1.1894 + 7964TIP3 OH245910 5.294 1.248 9.288 0.0067 -0.1743 0.1441 + 7964TIP3 H145911 5.246 1.292 9.357 -0.1615 -0.7674 0.4139 + 7964TIP3 H245912 5.292 1.309 9.214 -0.3063 0.2182 0.4763 + 7965TIP3 OH245913 2.038 2.594 0.418 0.1153 0.1268 0.6159 + 7965TIP3 H145914 1.964 2.613 0.361 0.3232 0.1058 0.3329 + 7965TIP3 H245915 2.007 2.524 0.475 0.0854 -0.2482 0.1484 + 7966TIP3 OH245916 1.943 5.585 1.396 0.2826 -0.8837 -0.1950 + 7966TIP3 H145917 1.908 5.501 1.425 2.3320 -1.4710 0.7579 + 7966TIP3 H245918 2.038 5.574 1.398 0.6046 1.0457 -1.3378 + 7967TIP3 OH245919 1.286 3.310 7.300 0.2534 -0.2113 0.1884 + 7967TIP3 H145920 1.316 3.294 7.390 -1.2156 -1.9702 0.4436 + 7967TIP3 H245921 1.250 3.226 7.272 -0.6451 0.6908 -1.5407 + 7968TIP3 OH245922 0.372 1.698 0.151 -0.3683 -0.5399 0.1437 + 7968TIP3 H145923 0.459 1.734 0.171 -0.7548 -0.4296 1.7931 + 7968TIP3 H245924 0.349 1.737 0.067 0.8906 -0.0297 0.0074 + 7969TIP3 OH245925 6.505 2.547 1.730 0.6668 0.5684 0.2637 + 7969TIP3 H145926 6.559 2.480 1.772 -1.6369 -1.1767 0.6765 + 7969TIP3 H245927 6.470 2.599 1.803 -1.5383 -1.0501 0.4723 + 7970TIP3 OH245928 2.632 4.388 7.909 -0.0628 -0.0173 -0.6095 + 7970TIP3 H145929 2.588 4.311 7.875 -1.6362 0.6188 -0.1196 + 7970TIP3 H245930 2.687 4.419 7.836 1.4214 -2.1478 -0.4682 + 7971TIP3 OH245931 5.202 6.127 9.165 -0.0835 -0.0572 -0.1430 + 7971TIP3 H145932 5.268 6.196 9.163 -1.3911 1.4596 2.6196 + 7971TIP3 H245933 5.244 6.054 9.209 1.0392 -0.7626 -2.2959 + 7972TIP3 OH245934 3.994 3.471 2.651 0.5787 -0.6397 0.1987 + 7972TIP3 H145935 4.072 3.423 2.680 0.1052 -1.0713 0.8145 + 7972TIP3 H245936 4.007 3.485 2.558 0.0152 -3.4558 -0.4080 + 7973TIP3 OH245937 5.070 4.700 7.557 0.1012 -0.2670 -0.1734 + 7973TIP3 H145938 5.002 4.642 7.592 -1.6570 0.5116 -2.0861 + 7973TIP3 H245939 5.040 4.721 7.469 0.4737 3.8086 0.4954 + 7974TIP3 OH245940 4.918 3.814 7.976 0.7529 0.2046 -0.1911 + 7974TIP3 H145941 4.932 3.841 7.886 1.2281 -0.0294 -0.1910 + 7974TIP3 H245942 4.938 3.892 8.028 -1.9521 1.1271 -0.3965 + 7975TIP3 OH245943 3.260 4.894 7.284 -0.3453 -0.2140 0.4776 + 7975TIP3 H145944 3.316 4.898 7.362 -0.5077 1.8135 0.5496 + 7975TIP3 H245945 3.316 4.923 7.212 -0.1144 -2.3511 -0.2749 + 7976TIP3 OH245946 7.475 7.028 9.820 -0.0007 -0.4990 -0.0554 + 7976TIP3 H145947 7.493 7.114 9.857 1.2824 -0.6151 -0.3372 + 7976TIP3 H245948 7.437 6.978 9.891 0.5856 -0.1180 0.5390 + 7977TIP3 OH245949 2.853 0.537 1.365 -0.4399 -0.5723 0.0878 + 7977TIP3 H145950 2.828 0.562 1.454 -1.8130 -3.2648 0.5752 + 7977TIP3 H245951 2.777 0.562 1.311 0.0088 0.2269 -0.1847 + 7978TIP3 OH245952 7.521 2.254 1.406 -0.5303 -0.4220 -0.2630 + 7978TIP3 H145953 7.507 2.178 1.350 0.5880 0.0770 -1.2626 + 7978TIP3 H245954 7.609 2.285 1.384 0.1639 -0.4816 2.1167 + 7979TIP3 OH245955 3.534 2.496 8.748 0.0288 0.1397 -0.0785 + 7979TIP3 H145956 3.472 2.567 8.766 0.4752 0.3168 0.8598 + 7979TIP3 H245957 3.553 2.459 8.835 1.6578 0.4698 -0.2565 + 7980TIP3 OH245958 0.982 5.567 9.578 0.1734 0.2727 -0.0701 + 7980TIP3 H145959 1.036 5.489 9.567 -0.6681 -0.1617 -1.3164 + 7980TIP3 H245960 0.928 5.548 9.655 1.7951 0.7581 1.2665 + 7981TIP3 OH245961 2.073 5.736 8.661 -0.9022 0.2269 0.2347 + 7981TIP3 H145962 2.117 5.721 8.577 -1.2572 0.8098 -0.0634 + 7981TIP3 H245963 2.139 5.714 8.727 -0.5038 0.1057 -0.1989 + 7982TIP3 OH245964 1.219 1.682 2.417 -0.2057 0.1542 0.3502 + 7982TIP3 H145965 1.242 1.761 2.467 -1.0543 -1.0076 2.7595 + 7982TIP3 H245966 1.144 1.709 2.364 -1.0125 0.8105 1.7596 + 7983TIP3 OH245967 5.993 2.682 1.682 0.5028 -0.9893 0.6931 + 7983TIP3 H145968 5.994 2.603 1.737 -0.2614 -1.6087 -0.1443 + 7983TIP3 H245969 6.052 2.743 1.726 -0.2342 -1.3885 2.3162 + 7984TIP3 OH245970 2.952 4.178 7.821 0.3887 -0.3912 -0.6257 + 7984TIP3 H145971 2.939 4.135 7.737 3.5271 -0.1777 -1.3556 + 7984TIP3 H245972 2.874 4.156 7.872 -2.1082 0.2891 -3.8572 + 7985TIP3 OH245973 3.716 3.592 2.642 0.8946 0.0960 -0.0006 + 7985TIP3 H145974 3.769 3.671 2.627 0.9001 -0.2854 -2.2595 + 7985TIP3 H245975 3.701 3.556 2.555 -0.9993 -1.1991 0.8047 + 7986TIP3 OH245976 3.229 4.856 1.289 0.3910 0.1179 -0.2616 + 7986TIP3 H145977 3.150 4.909 1.282 0.3939 0.2999 0.8984 + 7986TIP3 H245978 3.198 4.771 1.320 0.8237 0.9291 2.7977 + 7987TIP3 OH245979 7.083 6.138 1.158 -0.0119 -0.2189 0.0471 + 7987TIP3 H145980 6.994 6.142 1.193 0.6527 -2.0047 2.1232 + 7987TIP3 H245981 7.088 6.054 1.113 0.8761 -0.5304 0.7032 + 7988TIP3 OH245982 3.864 2.042 0.488 -0.2408 -0.8712 -0.0449 + 7988TIP3 H145983 3.892 1.961 0.531 -2.0243 -1.6303 -0.1920 + 7988TIP3 H245984 3.902 2.037 0.400 -1.7849 -2.4955 -0.6860 + 7989TIP3 OH245985 5.038 2.642 7.743 0.0608 -0.1556 -0.1578 + 7989TIP3 H145986 5.060 2.589 7.666 0.1620 -1.3057 0.6295 + 7989TIP3 H245987 4.945 2.661 7.733 0.3747 0.9346 -1.2654 + 7990TIP3 OH245988 2.198 2.342 1.811 0.5350 0.1161 -0.6535 + 7990TIP3 H145989 2.270 2.291 1.847 0.2782 -0.0897 -0.4280 + 7990TIP3 H245990 2.173 2.295 1.731 0.2629 -0.1402 -0.4166 + 7991TIP3 OH245991 6.704 3.336 0.069 0.1887 -0.3700 -0.2811 + 7991TIP3 H145992 6.737 3.331 -0.020 -0.2143 0.8529 -0.5207 + 7991TIP3 H245993 6.620 3.291 0.067 0.1640 -0.3128 -0.5347 + 7992TIP3 OH245994 5.114 1.918 9.569 -1.2750 -0.4725 1.0272 + 7992TIP3 H145995 5.144 1.971 9.496 0.1876 -1.8422 0.5733 + 7992TIP3 H245996 5.107 1.979 9.642 -1.0082 0.5919 0.1849 + 7993TIP3 OH245997 3.264 0.957 2.853 0.2657 -0.4006 -0.0950 + 7993TIP3 H145998 3.342 1.001 2.886 0.2511 0.3462 -1.0252 + 7993TIP3 H245999 3.218 1.024 2.803 -0.2132 -1.2351 -0.8001 + 7994TIP3 OH246000 6.703 1.844 9.025 -0.3878 0.1780 0.3646 + 7994TIP3 H146001 6.742 1.772 8.976 -1.2062 0.0541 -0.1187 + 7994TIP3 H246002 6.706 1.816 9.116 0.3772 0.0506 0.3067 + 7995TIP3 OH246003 6.150 5.381 0.074 0.0952 0.0495 0.2821 + 7995TIP3 H146004 6.100 5.357 -0.003 -0.9718 0.4112 0.8358 + 7995TIP3 H246005 6.085 5.415 0.136 0.9870 0.2835 1.1341 + 7996TIP3 OH246006 7.056 5.513 2.273 0.1986 -0.0923 0.1227 + 7996TIP3 H146007 7.106 5.511 2.192 -1.2508 -1.3846 -0.7824 + 7996TIP3 H246008 7.088 5.590 2.319 1.1232 0.6039 -1.6144 + 7997TIP3 OH246009 4.676 0.696 8.573 -0.4670 -0.4623 -0.0948 + 7997TIP3 H146010 4.583 0.706 8.596 -0.4112 -0.2442 0.0453 + 7997TIP3 H246011 4.680 0.722 8.481 -0.5256 -0.3551 -0.0673 + 7998TIP3 OH246012 4.796 5.235 1.871 0.6247 0.4609 -0.0331 + 7998TIP3 H146013 4.886 5.211 1.891 0.4221 -0.8931 -0.6513 + 7998TIP3 H246014 4.765 5.167 1.811 -0.2876 1.7913 -1.1545 + 7999TIP3 OH246015 6.479 4.132 8.897 0.1931 0.1198 -0.1431 + 7999TIP3 H146016 6.481 4.112 8.990 1.7916 -0.8056 -0.3458 + 7999TIP3 H246017 6.473 4.046 8.854 0.3015 0.4893 -0.9138 + 8000TIP3 OH246018 6.256 3.532 9.319 0.2299 0.3318 -0.1388 + 8000TIP3 H146019 6.258 3.607 9.378 -1.1456 2.2812 -2.3785 + 8000TIP3 H246020 6.164 3.505 9.318 0.1281 0.6080 -1.6185 + 8001TIP3 OH246021 4.020 0.594 1.223 -0.0992 -0.1822 0.4091 + 8001TIP3 H146022 4.039 0.526 1.159 -0.8263 -1.3162 1.3693 + 8001TIP3 H246023 4.105 0.637 1.237 0.5359 -1.3606 0.3141 + 8002TIP3 OH246024 3.795 0.426 7.219 0.1717 0.4599 0.5403 + 8002TIP3 H146025 3.885 0.440 7.187 -0.5464 1.1539 -1.3117 + 8002TIP3 H246026 3.793 0.334 7.245 0.8353 -0.1778 -1.4950 + 8003TIP3 OH246027 1.595 3.790 9.283 -0.0419 0.2269 0.5902 + 8003TIP3 H146028 1.627 3.790 9.373 -1.8696 -2.6118 1.3869 + 8003TIP3 H246029 1.651 3.727 9.238 -2.1550 -2.2091 1.1450 + 8004TIP3 OH246030 3.771 2.525 9.536 0.1557 0.3624 -0.0800 + 8004TIP3 H146031 3.836 2.480 9.483 -0.4548 -2.2042 1.1636 + 8004TIP3 H246032 3.687 2.496 9.501 -0.3367 2.0020 -0.3525 + 8005TIP3 OH246033 5.279 5.388 8.070 -0.0992 0.3119 -0.1099 + 8005TIP3 H146034 5.224 5.438 8.131 -1.4914 -0.4813 -0.6669 + 8005TIP3 H246035 5.325 5.455 8.020 0.0316 0.9881 0.8751 + 8006TIP3 OH246036 1.207 3.765 7.497 0.4333 0.0935 0.1790 + 8006TIP3 H146037 1.277 3.712 7.535 2.1033 -0.2659 -3.0769 + 8006TIP3 H246038 1.251 3.844 7.466 -1.3309 1.6066 1.3492 + 8007TIP3 OH246039 4.431 7.369 2.137 -0.3691 -0.5428 -0.0934 + 8007TIP3 H146040 4.350 7.385 2.184 -0.7850 -0.5015 -0.8108 + 8007TIP3 H246041 4.491 7.437 2.167 -1.0038 0.2061 -0.5094 + 8008TIP3 OH246042 4.149 2.960 1.346 -0.2236 -0.3334 0.0454 + 8008TIP3 H146043 4.111 2.892 1.291 -0.4004 -0.0769 -0.1499 + 8008TIP3 H246044 4.107 3.041 1.317 -0.7587 -0.2713 0.9534 + 8009TIP3 OH246045 3.308 2.488 2.402 0.0527 0.2653 -0.1936 + 8009TIP3 H146046 3.323 2.549 2.474 0.2913 1.1355 -0.9648 + 8009TIP3 H246047 3.395 2.460 2.375 0.1939 2.2218 -2.0404 + 8010TIP3 OH246048 6.391 5.401 7.552 -0.3557 -0.1082 -0.5099 + 8010TIP3 H146049 6.310 5.365 7.517 -0.1533 -0.3464 -0.7297 + 8010TIP3 H246050 6.461 5.362 7.499 -0.0441 -0.4923 0.1654 + 8011TIP3 OH246051 0.011 6.868 1.572 -0.8291 -0.0261 -0.2821 + 8011TIP3 H146052 0.000 6.963 1.580 -1.1687 -0.0664 -0.2334 + 8011TIP3 H246053 0.058 6.841 1.650 0.5977 0.3023 -0.9984 + 8012TIP3 OH246054 2.814 3.563 8.926 0.3721 -0.4822 0.1123 + 8012TIP3 H146055 2.741 3.502 8.938 0.9435 -1.1080 0.4628 + 8012TIP3 H246056 2.832 3.562 8.832 0.6743 -1.2079 0.1730 + 8013TIP3 OH246057 0.201 3.881 1.336 0.4855 -0.0185 0.3306 + 8013TIP3 H146058 0.259 3.820 1.381 0.1155 -1.0869 -0.5956 + 8013TIP3 H246059 0.257 3.926 1.273 0.7572 0.6137 1.0086 + 8014TIP3 OH246060 2.397 3.813 7.756 0.4598 -0.1981 0.2515 + 8014TIP3 H146061 2.388 3.870 7.679 -1.1699 -0.5928 0.1052 + 8014TIP3 H246062 2.323 3.836 7.812 -0.3237 -2.1976 0.1458 + 8015TIP3 OH246063 2.216 1.258 6.820 0.5109 0.0470 -0.0232 + 8015TIP3 H146064 2.200 1.164 6.833 3.5619 -1.1305 -3.2887 + 8015TIP3 H246065 2.155 1.284 6.751 1.4394 -0.2587 -0.9776 + 8016TIP3 OH246066 1.787 5.114 1.377 -0.4159 0.6440 -0.1922 + 8016TIP3 H146067 1.739 5.087 1.299 1.4629 -1.1452 -0.8137 + 8016TIP3 H246068 1.879 5.107 1.353 0.2174 1.9086 1.6057 + 8017TIP3 OH246069 7.442 5.446 1.134 0.2080 0.0897 0.3820 + 8017TIP3 H146070 7.425 5.392 1.057 -1.0260 -0.7787 1.2293 + 8017TIP3 H246071 7.526 5.415 1.167 -0.4558 -1.3087 0.8233 + 8018TIP3 OH246072 2.090 5.406 0.299 -0.1913 0.1680 -0.2298 + 8018TIP3 H146073 2.028 5.462 0.252 0.1000 0.6293 -0.0766 + 8018TIP3 H246074 2.151 5.374 0.232 -0.5433 -0.2228 -0.3677 + 8019TIP3 OH246075 7.120 7.399 2.766 -0.2987 -0.0377 -0.3423 + 8019TIP3 H146076 7.134 7.475 2.710 0.0457 -0.0111 -0.2230 + 8019TIP3 H246077 7.126 7.324 2.706 -3.5698 0.1077 -1.0386 + 8020TIP3 OH246078 1.974 2.109 0.603 -0.1434 0.6614 -0.5376 + 8020TIP3 H146079 2.013 2.144 0.683 0.6924 -0.6560 -0.3380 + 8020TIP3 H246080 1.918 2.037 0.633 0.7095 -0.2910 -1.1689 + 8021TIP3 OH246081 2.751 6.872 9.847 0.1962 0.1332 -0.3519 + 8021TIP3 H146082 2.694 6.884 9.771 1.7914 0.6655 -1.5490 + 8021TIP3 H246083 2.719 6.934 9.912 -2.7598 -2.0557 0.4527 + 8022TIP3 OH246084 0.427 3.916 8.119 0.0473 0.3289 0.7127 + 8022TIP3 H146085 0.442 3.847 8.054 2.1157 1.5323 -0.1928 + 8022TIP3 H246086 0.424 3.997 8.068 -1.0199 1.0632 1.8788 + 8023TIP3 OH246087 6.091 3.015 9.932 -0.4347 -0.1495 -0.1070 + 8023TIP3 H146088 6.035 3.084 9.896 0.4517 1.1104 0.8575 + 8023TIP3 H246089 6.181 3.045 9.915 -0.0231 -1.1472 0.2058 + 8024TIP3 OH246090 2.120 7.358 6.603 0.0509 0.0376 0.4251 + 8024TIP3 H146091 2.051 7.406 6.648 0.3288 0.7199 0.1546 + 8024TIP3 H246092 2.182 7.334 6.673 1.0423 2.0484 0.3374 + 8025TIP3 OH246093 1.610 5.450 9.372 -0.1478 0.2799 0.4248 + 8025TIP3 H146094 1.607 5.497 9.455 0.5538 -1.3306 1.4098 + 8025TIP3 H246095 1.519 5.426 9.354 -0.6614 2.6807 -0.5599 + 8026TIP3 OH246096 1.964 0.539 1.784 0.4025 -0.1537 0.2966 + 8026TIP3 H146097 2.026 0.593 1.735 -0.1070 2.0105 1.8678 + 8026TIP3 H246098 1.895 0.600 1.810 0.4519 -1.2373 3.3408 + 8027TIP3 OH246099 7.325 1.424 0.596 -0.0003 -0.4355 0.4696 + 8027TIP3 H146100 7.376 1.367 0.654 0.8508 -1.4467 -1.1818 + 8027TIP3 H246101 7.387 1.493 0.569 -1.0352 1.3895 2.4863 + 8028TIP3 OH246102 2.599 5.638 2.281 0.0611 0.2275 0.2116 + 8028TIP3 H146103 2.565 5.554 2.249 -0.2582 0.5071 -0.1838 + 8028TIP3 H246104 2.541 5.660 2.354 0.1805 0.0754 0.3525 + 8029TIP3 OH246105 6.216 2.875 8.040 0.0569 -0.1916 -0.0919 + 8029TIP3 H146106 6.124 2.886 8.062 -0.0971 0.4090 -0.9920 + 8029TIP3 H246107 6.223 2.902 7.948 1.0805 -0.4722 -0.1151 + 8030TIP3 OH246108 5.752 2.601 9.696 -0.2861 -0.0252 -1.1577 + 8030TIP3 H146109 5.847 2.605 9.687 -0.0053 0.2637 1.4149 + 8030TIP3 H246110 5.727 2.522 9.648 1.0317 0.6135 -3.0452 + 8031TIP3 OH246111 2.581 0.171 9.964 -0.0165 0.3539 0.0062 + 8031TIP3 H146112 2.658 0.139 10.011 -0.0186 -0.4968 -0.5566 + 8031TIP3 H246113 2.586 0.266 9.974 0.7924 0.2764 0.4662 + 8032TIP3 OH246114 5.573 4.669 0.987 0.7710 0.3569 0.0242 + 8032TIP3 H146115 5.611 4.752 1.015 1.2399 -0.1949 1.0985 + 8032TIP3 H246116 5.512 4.692 0.917 0.7869 1.6131 0.4068 + 8033TIP3 OH246117 3.350 4.566 2.807 -0.4961 0.4076 0.0228 + 8033TIP3 H146118 3.416 4.514 2.760 -1.5492 0.3378 -1.4737 + 8033TIP3 H246119 3.348 4.529 2.895 -0.8439 -1.8099 -0.8352 + 8034TIP3 OH246120 3.102 3.206 9.538 0.5225 -0.0167 -0.3515 + 8034TIP3 H146121 3.128 3.260 9.463 0.0794 0.8831 0.1137 + 8034TIP3 H246122 3.159 3.130 9.535 1.5371 0.7456 -0.7289 + 8035TIP3 OH246123 0.522 7.206 6.769 -0.4225 0.4086 -0.4656 + 8035TIP3 H146124 0.597 7.215 6.710 -1.1788 1.3095 -1.3358 + 8035TIP3 H246125 0.460 7.150 6.721 0.2491 -1.5372 0.8506 + 8036TIP3 OH246126 1.406 0.438 8.459 0.3714 0.3404 -0.6810 + 8036TIP3 H146127 1.349 0.439 8.535 -0.1429 0.4427 -1.0606 + 8036TIP3 H246128 1.378 0.361 8.409 1.2154 -0.1686 -0.3893 + 8037TIP3 OH246129 2.728 0.301 2.061 0.3736 -0.1752 0.0145 + 8037TIP3 H146130 2.650 0.315 2.007 1.2399 1.2553 -0.9273 + 8037TIP3 H246131 2.693 0.275 2.147 -1.0792 -0.8073 -0.7321 + 8038TIP3 OH246132 1.772 7.128 2.879 0.1178 -0.3428 -0.1937 + 8038TIP3 H146133 1.846 7.067 2.876 0.7361 0.4281 -1.6610 + 8038TIP3 H246134 1.695 7.072 2.873 0.6236 -1.0732 -0.0349 + 8039TIP3 OH246135 6.323 4.380 2.219 -0.3555 0.7215 0.2907 + 8039TIP3 H146136 6.311 4.286 2.207 1.0544 0.5881 -0.3293 + 8039TIP3 H246137 6.352 4.389 2.310 -1.2538 0.6493 0.5904 + 8040TIP3 OH246138 0.442 2.824 0.368 -0.2336 -0.3183 0.3193 + 8040TIP3 H146139 0.454 2.736 0.331 -0.5063 0.0055 -0.5684 + 8040TIP3 H246140 0.517 2.873 0.335 -0.3540 -0.0853 0.3949 + 8041TIP3 OH246141 5.544 1.232 1.922 0.2294 -0.0333 -0.6720 + 8041TIP3 H146142 5.637 1.217 1.903 0.9021 0.3685 1.8697 + 8041TIP3 H246143 5.513 1.148 1.956 0.8908 0.8500 2.4852 + 8042TIP3 OH246144 1.970 6.752 1.378 0.2505 0.3530 -0.1122 + 8042TIP3 H146145 1.962 6.770 1.471 0.1413 3.8310 -0.6366 + 8042TIP3 H246146 1.957 6.658 1.370 -1.0228 0.1117 3.2162 + 8043TIP3 OH246147 6.774 7.293 8.129 -0.0401 -0.5206 0.0586 + 8043TIP3 H146148 6.856 7.270 8.085 0.7065 0.7926 0.7015 + 8043TIP3 H246149 6.777 7.245 8.212 1.6944 1.9838 1.5708 + 8044TIP3 OH246150 3.343 7.508 0.923 -0.3839 0.2787 -0.0391 + 8044TIP3 H146151 3.402 7.543 0.989 -1.9220 1.1788 0.9304 + 8044TIP3 H246152 3.389 7.518 0.840 1.9140 -1.5708 0.9150 + 8045TIP3 OH246153 3.589 0.119 6.772 0.2632 0.1226 -0.2103 + 8045TIP3 H146154 3.525 0.186 6.798 -0.8107 -0.5976 -0.8921 + 8045TIP3 H246155 3.539 0.060 6.715 1.8094 0.0688 -1.5500 + 8046TIP3 OH246156 6.961 5.166 7.483 -0.5474 -0.2354 -0.6360 + 8046TIP3 H146157 6.885 5.171 7.425 0.4102 -0.3113 -1.9408 + 8046TIP3 H246158 7.020 5.235 7.451 1.0005 -1.7934 -1.2765 + 8047TIP3 OH246159 3.452 0.469 1.346 -0.6262 -0.1217 -0.4031 + 8047TIP3 H146160 3.360 0.462 1.318 -0.9597 -0.5451 0.7464 + 8047TIP3 H246161 3.476 0.380 1.369 -0.3017 0.1867 0.4509 + 8048TIP3 OH246162 0.749 1.060 7.848 -0.1812 0.6205 -0.2961 + 8048TIP3 H146163 0.716 1.004 7.778 2.5671 -1.4297 -0.1300 + 8048TIP3 H246164 0.813 1.117 7.806 0.1271 0.6746 0.2332 + 8049TIP3 OH246165 1.048 0.061 8.278 -0.6113 0.4494 0.2126 + 8049TIP3 H146166 0.964 0.053 8.232 0.5315 -2.9348 -1.6129 + 8049TIP3 H246167 1.024 0.066 8.370 -2.8476 0.0597 -0.2900 + 8050TIP3 OH246168 3.468 5.806 1.356 0.6729 -0.0469 -0.1149 + 8050TIP3 H146169 3.451 5.828 1.264 0.6895 -0.2480 -0.1677 + 8050TIP3 H246170 3.414 5.729 1.372 -0.0862 0.5640 0.3284 + 8051TIP3 OH246171 3.535 1.311 0.369 0.7339 -0.0825 0.2084 + 8051TIP3 H146172 3.484 1.241 0.409 0.4142 -0.1669 -0.3354 + 8051TIP3 H246173 3.476 1.349 0.304 1.4243 -0.3141 -0.5671 + 8052TIP3 OH246174 7.570 0.201 2.611 -0.5789 -0.4755 0.2803 + 8052TIP3 H146175 7.624 0.135 2.654 -0.3376 -0.5290 -0.0997 + 8052TIP3 H246176 7.583 0.280 2.664 -0.6171 -0.6464 0.5489 + 8053TIP3 OH246177 6.591 3.883 7.474 -0.1095 0.0477 0.0959 + 8053TIP3 H146178 6.543 3.845 7.548 -1.7528 1.4494 -0.1799 + 8053TIP3 H246179 6.647 3.811 7.443 -0.9124 -1.2080 1.3864 + 8054TIP3 OH246180 2.218 5.785 8.357 0.1355 0.0219 0.3208 + 8054TIP3 H146181 2.152 5.818 8.296 1.1821 -0.7857 -1.3229 + 8054TIP3 H246182 2.242 5.862 8.409 0.1845 1.1265 -1.2301 + 8055TIP3 OH246183 3.921 6.414 9.958 -0.0294 0.3018 0.4728 + 8055TIP3 H146184 3.949 6.452 10.040 0.7353 0.2841 0.2279 + 8055TIP3 H246185 3.869 6.337 9.983 -0.7835 0.9492 0.9429 + 8056TIP3 OH246186 5.892 2.395 1.567 -0.0022 -0.2721 -0.2443 + 8056TIP3 H146187 5.886 2.452 1.643 -1.1934 -0.2557 -0.3356 + 8056TIP3 H246188 5.950 2.324 1.594 -0.7133 -0.4630 0.8030 + 8057TIP3 OH246189 0.206 1.043 9.036 -0.2910 -0.3256 0.0068 + 8057TIP3 H146190 0.276 1.023 8.973 0.5807 4.2910 -0.8908 + 8057TIP3 H246191 0.252 1.060 9.118 -0.7855 -0.6895 0.3640 + 8058TIP3 OH246192 5.650 0.814 7.543 -0.3322 -0.0811 0.2422 + 8058TIP3 H146193 5.713 0.813 7.471 -0.2773 -0.3419 0.2908 + 8058TIP3 H246194 5.600 0.733 7.531 -2.5714 1.4598 -1.4766 + 8059TIP3 OH246195 0.109 2.416 8.772 -0.3258 -0.0847 0.4584 + 8059TIP3 H146196 0.168 2.344 8.750 -0.6787 -0.2329 -0.0379 + 8059TIP3 H246197 0.030 2.397 8.722 -2.1964 -1.7962 3.7760 + 8060TIP3 OH246198 0.499 0.630 6.791 0.2548 -0.5634 -0.4773 + 8060TIP3 H146199 0.524 0.722 6.788 0.8293 -0.6844 0.3667 + 8060TIP3 H246200 0.581 0.583 6.800 0.1338 -1.2873 -2.6273 + 8061TIP3 OH246201 0.141 4.493 2.734 -0.1564 0.3501 -0.0796 + 8061TIP3 H146202 0.100 4.414 2.698 -0.1281 0.2984 0.0023 + 8061TIP3 H246203 0.215 4.461 2.785 -0.4184 0.3952 0.3367 + 8062TIP3 OH246204 0.790 4.202 9.022 0.2555 0.4950 -0.2694 + 8062TIP3 H146205 0.883 4.222 9.033 0.6809 -1.9174 1.1383 + 8062TIP3 H246206 0.788 4.115 8.982 -1.4281 0.6881 -0.6866 + 8063TIP3 OH246207 3.117 2.176 7.341 0.4517 -0.8050 -0.5519 + 8063TIP3 H146208 3.091 2.168 7.433 -2.2223 2.3346 -0.8747 + 8063TIP3 H246209 3.073 2.103 7.297 -0.1415 -0.9844 0.3196 + 8064TIP3 OH246210 4.770 0.187 3.246 0.8394 0.0940 -0.5686 + 8064TIP3 H146211 4.679 0.185 3.218 0.3878 0.6528 0.8157 + 8064TIP3 H246212 4.784 0.102 3.288 -0.0495 1.2064 2.1667 + 8065TIP3 OH246213 3.728 3.485 8.896 -0.3782 -0.2559 -0.1502 + 8065TIP3 H146214 3.715 3.429 8.819 0.2421 2.2866 -2.2916 + 8065TIP3 H246215 3.657 3.549 8.891 1.3236 1.7290 -0.3961 + 8066TIP3 OH246216 3.313 5.051 9.087 0.0935 -1.4342 0.0083 + 8066TIP3 H146217 3.245 5.065 9.022 0.8366 -0.2405 -0.5616 + 8066TIP3 H246218 3.394 5.045 9.036 0.5455 -1.7071 0.7441 + 8067TIP3 OH246219 5.187 5.043 0.068 -0.5509 0.1374 0.0098 + 8067TIP3 H146220 5.235 4.983 0.126 -0.6840 -2.8568 -2.7109 + 8067TIP3 H246221 5.098 5.010 0.069 -0.7698 0.6729 -1.1170 + 8068TIP3 OH246222 6.695 1.470 7.987 0.2556 -0.2725 0.0297 + 8068TIP3 H146223 6.632 1.522 7.937 0.4766 0.6794 0.7135 + 8068TIP3 H246224 6.645 1.436 8.061 0.3511 -0.1536 0.1514 + 8069TIP3 OH246225 2.350 2.786 2.011 0.4070 0.0315 -0.5199 + 8069TIP3 H146226 2.300 2.759 2.089 -0.6099 -1.0270 -1.4962 + 8069TIP3 H246227 2.326 2.722 1.944 0.6325 1.3741 -1.9420 + 8070TIP3 OH246228 7.049 0.638 1.197 -0.1243 -0.3285 0.6336 + 8070TIP3 H146229 7.142 0.616 1.191 0.1347 1.0172 -0.7120 + 8070TIP3 H246230 7.007 0.586 1.128 -0.1332 0.1860 0.2436 + 8071TIP3 OH246231 0.164 1.206 7.764 -0.2177 0.5249 0.2882 + 8071TIP3 H146232 0.176 1.185 7.671 -0.1231 3.1964 -0.3764 + 8071TIP3 H246233 0.094 1.147 7.793 0.0370 -0.6452 -1.3437 + 8072TIP3 OH246234 0.095 1.807 9.039 0.2959 0.6258 -0.1300 + 8072TIP3 H146235 0.025 1.772 9.094 1.0068 0.2724 0.5713 + 8072TIP3 H246236 0.149 1.859 9.099 0.6146 0.9176 -0.6641 + 8073TIP3 OH246237 3.412 4.155 2.848 -0.0847 0.3623 -0.3215 + 8073TIP3 H146238 3.470 4.169 2.922 -0.9063 1.6922 0.1075 + 8073TIP3 H246239 3.366 4.073 2.867 2.5982 -1.5064 -1.3507 + 8074TIP3 OH246240 0.006 2.399 2.703 -0.6483 -0.4053 0.5932 + 8074TIP3 H146241 0.098 2.411 2.681 -0.9441 -0.5942 -0.8241 + 8074TIP3 H246242 -0.004 2.305 2.717 -1.3336 -1.0167 -3.0063 + 8075TIP3 OH246243 3.245 2.708 8.217 0.5673 -0.1737 0.1400 + 8075TIP3 H146244 3.156 2.680 8.238 0.0182 2.0753 1.1486 + 8075TIP3 H246245 3.241 2.736 8.125 -0.0955 0.9529 0.4904 + 8076TIP3 OH246246 0.867 0.962 8.821 -0.6628 -0.2793 0.2748 + 8076TIP3 H146247 0.804 0.955 8.750 -0.7462 1.0525 0.1960 + 8076TIP3 H246248 0.948 0.925 8.786 -0.7761 0.1261 -0.4196 + 8077TIP3 OH246249 6.739 4.266 1.135 -0.1058 0.0150 0.0439 + 8077TIP3 H146250 6.812 4.244 1.194 -0.8549 0.8927 1.3501 + 8077TIP3 H246251 6.661 4.254 1.189 -0.9632 -1.0494 -1.3757 + 8078TIP3 OH246252 1.284 0.222 2.149 -0.1177 -0.5576 0.4147 + 8078TIP3 H146253 1.240 0.149 2.107 -0.3440 -0.6238 0.7624 + 8078TIP3 H246254 1.256 0.299 2.100 0.1890 -0.7118 -0.0038 + 8079TIP3 OH246255 5.783 4.966 8.973 0.0280 -0.0545 -0.5019 + 8079TIP3 H146256 5.876 4.978 8.992 0.2238 -1.5320 -0.4317 + 8079TIP3 H246257 5.743 4.945 9.057 -0.7537 2.4335 -0.1691 + 8080TIP3 OH246258 4.479 7.278 1.887 0.5141 -0.0052 0.3438 + 8080TIP3 H146259 4.477 7.188 1.918 -1.5756 -0.1302 -0.0565 + 8080TIP3 H246260 4.455 7.330 1.964 -0.3812 0.0242 0.0540 + 8081TIP3 OH246261 2.630 4.442 8.746 0.1982 0.2510 0.3615 + 8081TIP3 H146262 2.597 4.457 8.835 -2.8063 -1.8779 -0.2266 + 8081TIP3 H246263 2.595 4.515 8.695 0.8712 0.8079 0.6870 + 8082TIP3 OH246264 7.292 3.930 9.492 0.6395 0.2063 -0.1445 + 8082TIP3 H146265 7.244 3.960 9.415 1.4471 2.0660 0.0087 + 8082TIP3 H246266 7.246 3.852 9.521 -0.2154 -0.0248 -1.9860 + 8083TIP3 OH246267 5.769 5.870 9.443 -0.1825 -0.2879 0.0199 + 8083TIP3 H146268 5.678 5.895 9.456 -1.1489 -2.4033 -1.9553 + 8083TIP3 H246269 5.800 5.928 9.373 -0.9240 -1.3919 -1.2539 + 8084TIP3 OH246270 4.210 6.640 2.605 -0.5188 0.4692 0.6698 + 8084TIP3 H146271 4.121 6.606 2.618 -1.4545 2.5189 0.0957 + 8084TIP3 H246272 4.267 6.564 2.617 -2.3102 -0.8234 1.4652 + 8085TIP3 OH246273 1.749 5.915 1.593 -0.2245 -1.0491 0.5934 + 8085TIP3 H146274 1.685 5.981 1.620 1.3560 0.2299 1.3095 + 8085TIP3 H246275 1.716 5.884 1.509 -1.1659 0.4487 0.3691 + 8086TIP3 OH246276 1.345 3.565 7.326 -0.8154 -0.0782 -0.1591 + 8086TIP3 H146277 1.314 3.480 7.295 -0.3768 -0.1140 -0.4985 + 8086TIP3 H246278 1.430 3.547 7.367 -0.5061 0.2652 -0.6429 + 8087TIP3 OH246279 7.092 2.345 0.219 -0.3518 0.2962 0.3652 + 8087TIP3 H146280 6.997 2.351 0.207 -0.6264 -2.0675 0.8574 + 8087TIP3 H246281 7.103 2.311 0.307 1.0020 0.9458 0.4780 + 8088TIP3 OH246282 2.882 0.092 9.159 0.0435 -0.1447 0.2486 + 8088TIP3 H146283 2.808 0.050 9.203 0.2629 0.3458 1.1089 + 8088TIP3 H246284 2.913 0.026 9.096 -1.3860 -0.1968 -0.4439 + 8089TIP3 OH246285 4.790 7.587 9.254 -0.3771 0.5044 -0.3924 + 8089TIP3 H146286 4.757 7.515 9.201 0.6231 -0.3248 0.0724 + 8089TIP3 H246287 4.714 7.644 9.267 -1.0599 -0.1870 -1.2116 + 8090TIP3 OH246288 1.137 3.899 8.701 -0.2299 0.2818 0.0375 + 8090TIP3 H146289 1.155 3.841 8.627 -1.1620 1.8976 -1.5430 + 8090TIP3 H246290 1.050 3.935 8.683 0.0125 1.6001 1.3187 + 8091TIP3 OH246291 4.241 1.570 3.048 0.0814 0.0554 0.1114 + 8091TIP3 H146292 4.324 1.610 3.022 0.3585 0.4150 1.5144 + 8091TIP3 H246293 4.177 1.640 3.039 0.5433 0.8664 2.4326 + 8092TIP3 OH246294 4.794 0.986 1.428 0.8753 -0.2633 0.2056 + 8092TIP3 H146295 4.817 1.041 1.503 -2.7203 -0.2079 1.4442 + 8092TIP3 H246296 4.724 0.930 1.460 -0.5354 -0.5467 -3.0068 + 8093TIP3 OH246297 3.903 3.850 6.985 0.3308 0.1526 0.0283 + 8093TIP3 H146298 3.910 3.945 6.976 0.8352 0.1905 0.7295 + 8093TIP3 H246299 3.930 3.832 7.075 0.7767 -0.7106 -0.2657 + 8094TIP3 OH246300 3.311 7.542 9.101 0.2577 0.4949 -0.1153 + 8094TIP3 H146301 3.261 7.510 9.176 0.4577 -0.6730 -0.4683 + 8094TIP3 H246302 3.365 7.467 9.074 1.1045 1.2751 -0.6556 + 8095TIP3 OH246303 5.517 4.954 1.878 0.6511 -0.1319 0.2892 + 8095TIP3 H146304 5.547 4.912 1.959 0.9286 1.0646 0.8377 + 8095TIP3 H246305 5.434 4.910 1.858 0.9338 -0.9354 0.8164 + 8096TIP3 OH246306 2.002 2.246 9.047 -0.0094 -0.4001 -0.4307 + 8096TIP3 H146307 1.919 2.203 9.068 -0.4223 0.2565 -0.6720 + 8096TIP3 H246308 2.066 2.176 9.048 -0.8035 -1.1923 -1.6316 + 8097TIP3 OH246309 0.091 3.554 8.985 0.0038 0.3735 0.0657 + 8097TIP3 H146310 0.011 3.555 8.932 -0.9749 -0.7089 1.4507 + 8097TIP3 H246311 0.119 3.462 8.985 1.2279 0.7221 -0.3302 + 8098TIP3 OH246312 6.019 6.541 1.223 -0.5938 -0.3205 -0.0732 + 8098TIP3 H146313 6.016 6.578 1.135 -0.1433 -0.6525 -0.2329 + 8098TIP3 H246314 6.102 6.494 1.227 -0.6999 -0.4783 0.4632 + 8099TIP3 OH246315 0.750 4.045 8.068 -0.1587 0.4299 0.4286 + 8099TIP3 H146316 0.662 4.051 8.030 -0.6951 -3.3886 0.7035 + 8099TIP3 H246317 0.801 4.000 8.001 0.7755 -0.0858 1.4721 + 8100TIP3 OH246318 6.956 5.782 0.180 -0.3967 -0.2241 0.3907 + 8100TIP3 H146319 6.946 5.851 0.246 1.2804 -0.6740 1.1628 + 8100TIP3 H246320 6.867 5.766 0.149 -1.1798 0.3605 2.1855 + 8101TIP3 OH246321 6.417 1.339 7.098 -0.1444 -0.2460 0.8529 + 8101TIP3 H146322 6.482 1.323 7.029 0.9798 0.0219 1.7997 + 8101TIP3 H246323 6.342 1.378 7.053 1.6262 2.6171 0.0908 + 8102TIP3 OH246324 4.067 2.422 8.876 -0.3698 0.2412 -0.4450 + 8102TIP3 H146325 4.053 2.508 8.916 -1.9044 0.3224 -1.0747 + 8102TIP3 H246326 4.010 2.422 8.800 0.0231 -1.1465 -0.7609 + 8103TIP3 OH246327 5.780 3.823 1.972 0.0468 -0.2921 0.0535 + 8103TIP3 H146328 5.775 3.830 2.068 2.0216 -0.2366 0.1833 + 8103TIP3 H246329 5.858 3.769 1.956 0.0402 0.1378 -1.5395 + 8104TIP3 OH246330 4.390 7.583 1.881 0.5563 0.2155 0.5566 + 8104TIP3 H146331 4.442 7.516 1.836 0.1182 -0.1503 0.5805 + 8104TIP3 H246332 4.377 7.652 1.816 2.3836 1.0487 1.0239 + 8105TIP3 OH246333 7.105 3.570 0.677 -0.3925 0.3830 0.2558 + 8105TIP3 H146334 7.069 3.487 0.708 -0.0887 -0.3844 -1.3496 + 8105TIP3 H246335 7.109 3.561 0.582 0.1015 2.0592 0.0774 + 8106TIP3 OH246336 1.411 6.335 9.827 -0.2901 0.2021 -0.4343 + 8106TIP3 H146337 1.451 6.251 9.850 0.3332 0.6735 0.2484 + 8106TIP3 H246338 1.395 6.377 9.912 -0.9710 0.6070 -0.7583 + 8107TIP3 OH246339 4.384 2.077 2.309 0.0111 -0.9876 -0.2898 + 8107TIP3 H146340 4.382 2.094 2.403 0.2997 -1.6539 -0.1559 + 8107TIP3 H246341 4.473 2.099 2.282 -0.8647 2.2214 -1.0313 + 8108TIP3 OH246342 0.685 4.296 9.822 -0.4941 0.1679 0.2250 + 8108TIP3 H146343 0.770 4.274 9.783 0.4318 -0.2662 2.3411 + 8108TIP3 H246344 0.664 4.221 9.876 -0.4331 1.7400 2.5587 + 8109TIP3 OH246345 3.725 0.840 6.544 0.6054 -0.3961 -0.3212 + 8109TIP3 H146346 3.817 0.857 6.522 -0.1259 1.6183 -2.1383 + 8109TIP3 H246347 3.683 0.822 6.460 -0.8637 -0.2500 0.3496 + 8110TIP3 OH246348 6.461 6.678 0.248 0.1549 0.4816 0.7504 + 8110TIP3 H146349 6.533 6.681 0.310 2.7587 -0.3897 -2.0392 + 8110TIP3 H246350 6.474 6.598 0.199 0.0029 2.4421 -2.8233 + 8111TIP3 OH246351 4.129 3.467 2.360 0.1366 0.1737 0.2314 + 8111TIP3 H146352 4.089 3.397 2.307 0.3934 -1.0641 1.6050 + 8111TIP3 H246353 4.139 3.540 2.299 -0.1841 -0.9641 -1.2530 + 8112TIP3 OH246354 2.130 4.200 8.734 0.0501 0.1402 -0.2925 + 8112TIP3 H146355 2.162 4.117 8.699 -0.5756 -0.1295 -0.2380 + 8112TIP3 H246356 2.199 4.230 8.793 0.3769 -0.2325 -0.4873 + 8113TIP3 OH246357 3.488 6.599 6.434 -0.0155 -0.2245 -0.3658 + 8113TIP3 H146358 3.442 6.527 6.478 0.5673 -0.0905 0.4908 + 8113TIP3 H246359 3.477 6.674 6.493 0.7670 -0.0353 -0.4593 + 8114TIP3 OH246360 1.501 5.336 6.867 -0.3957 -0.4018 -0.3968 + 8114TIP3 H146361 1.563 5.399 6.903 0.3995 -1.3559 -0.0596 + 8114TIP3 H246362 1.505 5.349 6.772 0.2172 -0.3606 -0.3681 + 8115TIP3 OH246363 1.781 3.935 6.917 0.1994 -0.3848 0.1309 + 8115TIP3 H146364 1.852 3.892 6.965 -0.0279 -0.8717 0.0351 + 8115TIP3 H246365 1.715 3.867 6.906 -0.1340 -0.0268 -0.0841 + 8116TIP3 OH246366 4.322 3.266 1.566 -0.1302 -0.1925 -0.9475 + 8116TIP3 H146367 4.230 3.280 1.589 -0.0051 0.4959 -0.8535 + 8116TIP3 H246368 4.352 3.351 1.534 0.8064 -0.0858 0.1749 + 8117TIP3 OH246369 7.511 5.744 2.503 -0.4291 0.0782 -0.7913 + 8117TIP3 H146370 7.451 5.760 2.576 2.1938 0.3945 1.4404 + 8117TIP3 H246371 7.499 5.820 2.446 -1.2137 0.7789 0.2598 + 8118TIP3 OH246372 6.416 2.154 1.035 0.2484 0.2608 0.0111 + 8118TIP3 H146373 6.481 2.112 1.091 -1.9213 -0.5551 2.0726 + 8118TIP3 H246374 6.443 2.131 0.946 1.8850 -1.3684 0.8573 + 8119TIP3 OH246375 5.924 0.685 7.496 0.4321 -0.2111 -0.0414 + 8119TIP3 H146376 5.977 0.697 7.575 -0.0447 0.4036 0.1854 + 8119TIP3 H246377 5.856 0.623 7.522 0.3936 -0.1641 -0.0324 + 8120TIP3 OH246378 2.513 3.466 8.411 -0.6056 -0.3212 -0.9219 + 8120TIP3 H146379 2.566 3.493 8.336 -0.1313 -3.6518 -1.9645 + 8120TIP3 H246380 2.509 3.371 8.404 -3.2636 -0.5195 1.5210 + 8121TIP3 OH246381 0.530 6.588 7.148 0.7573 0.1034 0.6413 + 8121TIP3 H146382 0.522 6.589 7.243 -0.8515 -1.9141 0.5921 + 8121TIP3 H246383 0.621 6.563 7.132 0.8379 -0.2884 1.6685 + 8122TIP3 OH246384 3.053 7.556 8.758 0.3226 -0.2743 -0.3631 + 8122TIP3 H146385 2.978 7.503 8.785 -0.3367 0.9932 0.3998 + 8122TIP3 H246386 3.017 7.618 8.694 0.5212 0.7970 0.5185 + 8123TIP3 OH246387 2.958 0.560 0.105 -0.8318 0.4968 -0.1411 + 8123TIP3 H146388 2.906 0.627 0.149 -0.8694 -0.2108 0.9285 + 8123TIP3 H246389 3.011 0.521 0.175 0.8561 0.9186 -1.1260 + 8124TIP3 OH246390 7.324 5.242 9.317 0.1627 -0.2213 0.3387 + 8124TIP3 H146391 7.398 5.282 9.270 -0.6098 -1.0856 -1.7596 + 8124TIP3 H246392 7.247 5.268 9.266 -0.9420 0.1532 2.1254 + 8125TIP3 OH246393 3.683 4.410 1.913 0.2521 0.1777 0.3266 + 8125TIP3 H146394 3.723 4.374 1.834 1.5220 2.1040 -0.0029 + 8125TIP3 H246395 3.669 4.503 1.891 -1.9457 0.1514 1.4215 + 8126TIP3 OH246396 5.845 2.529 8.018 0.3206 -0.0006 0.5023 + 8126TIP3 H146397 5.868 2.519 7.926 1.7292 -1.5660 0.9768 + 8126TIP3 H246398 5.923 2.567 8.059 0.2940 -0.8059 1.3219 + 8127TIP3 OH246399 3.769 6.145 1.100 -0.5483 -0.1384 -0.2252 + 8127TIP3 H146400 3.799 6.233 1.122 0.1863 -0.5184 0.3553 + 8127TIP3 H246401 3.779 6.139 1.005 -0.4829 0.3625 -0.2509 + 8128TIP3 OH246402 6.888 6.553 1.587 0.0288 0.4022 -0.3480 + 8128TIP3 H146403 6.839 6.545 1.505 -0.1204 1.4816 -0.3893 + 8128TIP3 H246404 6.837 6.615 1.639 0.7649 0.6751 0.0668 + 8129TIP3 OH246405 6.524 7.547 7.609 0.5824 0.4788 -0.1045 + 8129TIP3 H146406 6.580 7.625 7.606 -0.1029 0.9537 -1.3291 + 8129TIP3 H246407 6.517 7.520 7.517 1.8233 -1.7920 0.3903 + 8130TIP3 OH246408 0.982 2.743 0.318 -0.2941 -0.4707 -0.0987 + 8130TIP3 H146409 0.921 2.796 0.368 -0.8158 -1.0695 -0.0943 + 8130TIP3 H246410 0.969 2.654 0.350 -0.7411 -0.8932 -1.3868 + 8131TIP3 OH246411 0.315 0.271 2.431 -0.2047 0.6772 0.2078 + 8131TIP3 H146412 0.330 0.255 2.524 -0.5972 0.7954 0.2941 + 8131TIP3 H246413 0.219 0.272 2.421 -0.1920 1.8057 0.0108 + 8132TIP3 OH246414 0.193 7.419 0.161 -0.0636 -0.2001 0.1712 + 8132TIP3 H146415 0.287 7.421 0.139 0.0984 0.7031 0.9355 + 8132TIP3 H246416 0.171 7.326 0.156 1.1757 -0.5861 1.2057 + 8133TIP3 OH246417 5.379 5.617 0.810 0.1127 -0.4872 -0.1726 + 8133TIP3 H146418 5.438 5.631 0.884 0.6429 -1.8418 -0.2985 + 8133TIP3 H246419 5.353 5.705 0.783 0.5251 0.0650 1.1249 + 8134TIP3 OH246420 4.302 0.647 7.246 -0.0277 -0.1352 0.4474 + 8134TIP3 H146421 4.327 0.737 7.264 0.5418 -0.5525 1.8651 + 8134TIP3 H246422 4.310 0.638 7.151 0.6822 1.0725 0.3782 + 8135TIP3 OH246423 7.148 5.830 9.441 -0.8416 -0.3311 0.1713 + 8135TIP3 H146424 7.151 5.771 9.365 -1.5242 1.0141 -0.9384 + 8135TIP3 H246425 7.123 5.773 9.514 -2.1078 -1.3215 -0.9814 + 8136TIP3 OH246426 3.247 1.195 1.406 -0.3919 -0.1884 0.4827 + 8136TIP3 H146427 3.190 1.167 1.478 -1.1943 0.6884 0.2194 + 8136TIP3 H246428 3.207 1.157 1.328 -0.9215 0.8061 0.2428 + 8137TIP3 OH246429 7.521 0.688 0.250 0.0341 0.0581 0.5185 + 8137TIP3 H146430 7.445 0.700 0.191 0.2379 1.1180 0.4473 + 8137TIP3 H246431 7.494 0.729 0.332 -0.4715 -1.9254 1.4122 + 8138TIP3 OH246432 1.290 5.617 1.300 0.1720 0.1039 0.2529 + 8138TIP3 H146433 1.288 5.527 1.265 -0.2972 0.5270 -0.8812 + 8138TIP3 H246434 1.342 5.611 1.380 1.8024 -0.8293 -0.8263 + 8139TIP3 OH246435 1.280 3.778 2.120 -0.1795 0.0795 0.1002 + 8139TIP3 H146436 1.306 3.870 2.118 0.3930 -0.0828 -0.0241 + 8139TIP3 H246437 1.199 3.777 2.171 0.2780 0.5304 0.8427 + 8140TIP3 OH246438 0.283 0.880 0.904 0.8493 0.2392 -0.3651 + 8140TIP3 H146439 0.271 0.942 0.976 -2.2876 0.9721 -1.3216 + 8140TIP3 H246440 0.275 0.794 0.944 -2.3307 0.6310 0.1708 + 8141TIP3 OH246441 2.165 2.659 2.506 -0.1859 -0.3816 0.3590 + 8141TIP3 H146442 2.210 2.678 2.588 -1.8247 0.5781 1.0781 + 8141TIP3 H246443 2.180 2.565 2.492 3.6308 0.1798 -0.5107 + 8142TIP3 OH246444 0.232 6.476 0.709 -0.0642 -0.3479 -0.3171 + 8142TIP3 H146445 0.154 6.501 0.759 0.0445 0.3516 -0.4837 + 8142TIP3 H246446 0.199 6.421 0.638 0.1326 -4.7030 2.6278 + 8143TIP3 OH246447 2.406 4.277 2.369 0.0194 0.5157 -0.1161 + 8143TIP3 H146448 2.487 4.246 2.411 0.9864 0.8247 -1.6879 + 8143TIP3 H246449 2.359 4.322 2.440 1.6184 1.0807 0.6489 + 8144TIP3 OH246450 5.736 3.762 9.385 0.3007 0.0716 -0.1081 + 8144TIP3 H146451 5.803 3.830 9.392 1.6307 -1.2089 0.0923 + 8144TIP3 H246452 5.785 3.680 9.376 -1.2188 -0.7077 -2.4336 + 8145TIP3 OH246453 6.029 4.735 1.638 0.4438 -0.4265 -0.1607 + 8145TIP3 H146454 6.114 4.726 1.595 1.1537 0.5624 0.9645 + 8145TIP3 H246455 5.968 4.758 1.568 0.9312 -1.9479 -1.1071 + 8146TIP3 OH246456 6.726 4.740 9.362 -0.5354 -0.1962 -0.5268 + 8146TIP3 H146457 6.664 4.766 9.294 -1.6697 -0.2899 0.4414 + 8146TIP3 H246458 6.750 4.650 9.340 -1.7542 -0.6186 -0.2111 + 8147TIP3 OH246459 5.353 0.577 9.234 0.0255 0.3532 0.4420 + 8147TIP3 H146460 5.407 0.639 9.283 -0.4453 0.4198 0.8950 + 8147TIP3 H246461 5.263 0.605 9.252 -0.1628 0.1242 -0.1370 + 8148TIP3 OH246462 5.050 1.698 3.261 -0.4267 0.6333 0.2472 + 8148TIP3 H146463 4.960 1.686 3.230 -0.4020 0.1988 0.3377 + 8148TIP3 H246464 5.042 1.759 3.334 -0.6609 0.5180 0.3195 + 8149TIP3 OH246465 7.187 0.105 9.411 -0.3849 -0.5799 0.0468 + 8149TIP3 H146466 7.191 0.046 9.335 -1.4292 1.0337 -1.3639 + 8149TIP3 H246467 7.278 0.129 9.428 -0.2198 0.5484 -2.0309 + 8150TIP3 OH246468 0.829 0.538 3.664 -0.2486 -0.1188 -0.0974 + 8150TIP3 H146469 0.844 0.533 3.569 2.7538 -2.8087 0.3270 + 8150TIP3 H246470 0.798 0.627 3.679 -0.8710 0.3930 -3.5913 + 8151TIP3 OH246471 2.253 5.736 1.392 -0.3196 -0.4258 -0.3635 + 8151TIP3 H146472 2.321 5.747 1.459 -0.0365 0.1786 -0.7470 + 8151TIP3 H246473 2.243 5.641 1.385 -0.7938 -0.5034 0.9737 + 8152TIP3 OH246474 6.032 3.723 9.145 -0.0636 -0.2908 -0.3049 + 8152TIP3 H146475 6.071 3.810 9.150 -1.3482 0.2661 1.1203 + 8152TIP3 H246476 6.080 3.678 9.076 0.4086 1.6652 -1.3181 + 8153TIP3 OH246477 4.101 5.402 2.425 0.1119 0.4027 -0.2512 + 8153TIP3 H146478 4.028 5.447 2.466 1.2611 2.7051 -0.5641 + 8153TIP3 H246479 4.115 5.448 2.342 1.8315 -0.0393 -0.2541 + 8154TIP3 OH246480 1.511 4.392 8.882 0.4756 0.8065 0.6972 + 8154TIP3 H146481 1.571 4.464 8.903 1.1190 0.3958 0.2738 + 8154TIP3 H246482 1.566 4.314 8.880 -0.2770 0.2265 1.5215 + 8155TIP3 OH246483 1.894 0.617 8.308 -0.4212 0.2180 0.5027 + 8155TIP3 H146484 1.952 0.689 8.330 0.6533 0.5122 -2.7745 + 8155TIP3 H246485 1.852 0.644 8.226 -2.7684 -1.3700 1.0969 + 8156TIP3 OH246486 7.106 6.409 1.692 -0.0954 -0.1646 -0.2614 + 8156TIP3 H146487 7.114 6.331 1.637 -1.0789 -0.1886 -0.3875 + 8156TIP3 H246488 7.052 6.469 1.640 -2.3809 -0.7788 1.2838 + 8157TIP3 OH246489 1.161 2.307 7.065 -0.3315 0.5062 0.2718 + 8157TIP3 H146490 1.250 2.309 7.100 -0.1190 2.9410 -0.2415 + 8157TIP3 H246491 1.129 2.219 7.086 2.4910 -0.7688 -0.3432 + 8158TIP3 OH246492 7.079 4.799 8.661 0.2954 -0.4832 -0.6621 + 8158TIP3 H146493 7.006 4.759 8.613 0.9742 -0.0079 -2.1530 + 8158TIP3 H246494 7.154 4.743 8.641 0.1886 -1.5448 1.6668 + 8159TIP3 OH246495 4.985 7.438 1.644 -0.3825 0.5097 -0.1593 + 8159TIP3 H146496 4.928 7.486 1.585 -1.3021 0.6882 0.8410 + 8159TIP3 H246497 5.026 7.506 1.698 1.5981 0.4753 -1.5201 + 8160TIP3 OH246498 2.231 2.065 0.289 0.7652 0.2124 0.2043 + 8160TIP3 H146499 2.208 2.092 0.201 0.2103 -0.3900 0.1578 + 8160TIP3 H246500 2.162 2.003 0.314 1.4098 -0.3109 0.7167 + 8161TIP3 OH246501 6.264 2.833 7.069 0.5609 -0.1854 -0.0091 + 8161TIP3 H146502 6.252 2.784 6.988 -0.9834 -0.6318 0.4665 + 8161TIP3 H246503 6.247 2.924 7.045 -0.6157 -0.4024 -0.0628 + 8162TIP3 OH246504 1.490 6.232 9.049 0.0709 0.1703 -0.1574 + 8162TIP3 H146505 1.555 6.282 9.098 0.9350 0.0533 -1.1483 + 8162TIP3 H246506 1.413 6.231 9.106 0.7982 0.6408 0.8798 + 8163TIP3 OH246507 0.364 6.306 7.224 0.0376 0.5294 0.2284 + 8163TIP3 H146508 0.419 6.242 7.179 0.2287 2.2559 -2.1606 + 8163TIP3 H246509 0.413 6.388 7.219 -0.8695 1.2280 1.8927 + 8164TIP3 OH246510 2.741 2.955 7.147 -0.1096 -0.1793 -0.3861 + 8164TIP3 H146511 2.761 2.932 7.238 -0.0749 1.2138 -0.0075 + 8164TIP3 H246512 2.824 2.988 7.112 -0.4241 0.5032 -0.5079 + 8165TIP3 OH246513 2.658 3.369 9.404 0.0243 0.0735 0.2920 + 8165TIP3 H146514 2.613 3.453 9.411 -0.7669 -0.4645 2.5323 + 8165TIP3 H246515 2.749 3.388 9.427 -0.1326 0.3430 0.7067 + 8166TIP3 OH246516 5.184 5.207 7.225 -0.2786 -0.2508 0.4012 + 8166TIP3 H146517 5.186 5.299 7.199 1.1341 0.1472 1.7392 + 8166TIP3 H246518 5.228 5.161 7.153 -0.3084 0.2322 0.0720 + 8167TIP3 OH246519 5.354 4.459 6.984 -0.0479 0.5460 0.2823 + 8167TIP3 H146520 5.401 4.376 6.975 -1.8531 -0.4317 -0.8077 + 8167TIP3 H246521 5.354 4.496 6.896 -0.8006 0.7958 0.3769 + 8168TIP3 OH246522 7.118 3.076 3.361 -0.3818 0.1850 0.8791 + 8168TIP3 H146523 7.059 3.115 3.296 1.5632 -0.6170 -1.5311 + 8168TIP3 H246524 7.196 3.131 3.359 0.6965 -1.2801 0.6192 + 8169TIP3 OH246525 0.940 6.821 7.807 0.1470 -0.9277 -0.0589 + 8169TIP3 H146526 0.977 6.754 7.749 0.0704 -1.0947 0.0865 + 8169TIP3 H246527 1.010 6.887 7.815 -0.5783 0.1806 -2.0713 + 8170TIP3 OH246528 3.307 3.011 0.381 -0.0886 -0.0910 0.2835 + 8170TIP3 H146529 3.290 2.953 0.307 -1.1451 0.2146 0.2753 + 8170TIP3 H246530 3.274 3.097 0.352 -0.6574 -0.0066 1.1636 + 8171TIP3 OH246531 0.528 0.908 9.038 -0.2055 0.0242 0.8751 + 8171TIP3 H146532 0.517 0.837 9.102 0.8233 -0.9671 0.0016 + 8171TIP3 H246533 0.597 0.963 9.075 0.9850 -1.0107 0.2743 + 8172TIP3 OH246534 2.307 0.154 2.376 -0.5263 -0.3567 -0.3287 + 8172TIP3 H146535 2.337 0.089 2.440 0.6189 0.3685 -0.0979 + 8172TIP3 H246536 2.375 0.221 2.376 -1.2333 0.3939 -1.2397 + 8173TIP3 OH246537 0.408 4.068 9.643 0.1070 0.1060 -0.0119 + 8173TIP3 H146538 0.470 3.999 9.618 -0.4695 0.4596 -2.7400 + 8173TIP3 H246539 0.381 4.045 9.732 3.3997 -0.5703 0.9575 + 8174TIP3 OH246540 5.748 7.424 0.743 0.3328 -0.2751 -0.5962 + 8174TIP3 H146541 5.809 7.354 0.766 -0.0676 -0.3099 0.4008 + 8174TIP3 H246542 5.662 7.390 0.768 0.1688 0.6994 0.2476 + 8175TIP3 OH246543 5.462 0.970 0.820 0.4182 0.2120 -0.0308 + 8175TIP3 H146544 5.372 0.939 0.807 0.2316 -0.0829 1.7199 + 8175TIP3 H246545 5.511 0.932 0.747 -0.7384 -0.2728 -0.5759 + 8176TIP3 OH246546 2.572 6.310 1.484 0.0620 -0.6846 -0.2666 + 8176TIP3 H146547 2.571 6.338 1.393 -0.5610 0.5627 0.1125 + 8176TIP3 H246548 2.535 6.222 1.482 -3.1689 0.5687 -0.8485 + 8177TIP3 OH246549 1.696 6.192 8.297 0.1203 0.0043 -0.1373 + 8177TIP3 H146550 1.667 6.274 8.256 -0.6786 -1.2217 -2.1730 + 8177TIP3 H246551 1.785 6.210 8.326 0.5200 1.1403 -1.9322 + 8178TIP3 OH246552 3.521 0.833 1.135 0.3923 -0.2011 -0.1433 + 8178TIP3 H146553 3.462 0.766 1.170 0.2555 0.2853 0.5700 + 8178TIP3 H246554 3.519 0.819 1.040 0.6470 -1.4366 0.0164 + 8179TIP3 OH246555 3.197 0.444 0.224 -0.2545 0.5932 -0.1492 + 8179TIP3 H146556 3.238 0.381 0.284 -1.7474 -0.4646 -0.1814 + 8179TIP3 H246557 3.266 0.508 0.206 0.1195 1.3049 3.1297 + 8180TIP3 OH246558 1.745 3.439 2.125 0.0676 0.2460 0.8770 + 8180TIP3 H146559 1.770 3.438 2.217 -0.2666 -1.4517 0.9757 + 8180TIP3 H246560 1.828 3.451 2.078 0.2808 0.8049 1.3854 + 8181TIP3 OH246561 1.201 1.358 7.245 0.2056 -0.7782 -0.0268 + 8181TIP3 H146562 1.286 1.345 7.286 -0.2319 -1.3677 0.7177 + 8181TIP3 H246563 1.177 1.273 7.210 0.0022 -0.5713 -0.3993 + 8182TIP3 OH246564 0.072 4.256 1.872 0.6162 0.1195 0.4316 + 8182TIP3 H146565 0.078 4.344 1.836 2.4465 -0.1676 -0.0831 + 8182TIP3 H246566 0.072 4.198 1.796 1.0387 -0.3702 0.7958 + 8183TIP3 OH246567 4.322 1.089 2.557 -0.0900 0.0062 -0.8572 + 8183TIP3 H146568 4.329 1.042 2.639 -0.4087 0.5221 -0.5256 + 8183TIP3 H246569 4.407 1.132 2.546 -0.4006 0.8046 -0.2469 + 8184TIP3 OH246570 2.233 2.738 2.765 -0.4195 0.3157 -0.1886 + 8184TIP3 H146571 2.319 2.720 2.802 -0.1761 -0.5974 -1.1512 + 8184TIP3 H246572 2.236 2.830 2.740 -0.6109 0.9781 2.0499 + 8185TIP3 OH246573 5.200 0.398 2.987 0.3390 0.1083 -0.8591 + 8185TIP3 H146574 5.256 0.323 2.966 0.7620 0.7034 -1.9040 + 8185TIP3 H246575 5.115 0.359 3.008 1.3807 -0.9208 2.0273 + 8186TIP3 OH246576 2.598 7.116 6.982 -0.1932 0.4780 0.1473 + 8186TIP3 H146577 2.606 7.121 6.887 -1.3629 1.3943 0.0642 + 8186TIP3 H246578 2.516 7.162 7.001 -0.2649 -0.1917 1.5535 + 8187TIP3 OH246579 3.096 0.683 9.673 0.5538 -0.1875 0.2511 + 8187TIP3 H146580 3.144 0.623 9.615 0.2437 -1.0455 0.8674 + 8187TIP3 H246581 3.079 0.759 9.618 -0.9547 -1.5220 -1.2698 + 8188TIP3 OH246582 0.809 3.153 7.610 -0.0042 -0.0166 -0.6682 + 8188TIP3 H146583 0.746 3.182 7.543 -0.9254 -1.7313 -0.5939 + 8188TIP3 H246584 0.835 3.066 7.582 0.7286 -0.1718 0.4440 + 8189TIP3 OH246585 3.386 2.448 8.987 0.0285 -0.5185 -0.1133 + 8189TIP3 H146586 3.466 2.449 9.040 0.1039 -0.1653 -0.2326 + 8189TIP3 H246587 3.350 2.536 8.996 -0.2169 -0.6009 -0.2627 + 8190TIP3 OH246588 1.263 1.929 2.134 -0.7769 0.0209 -0.5039 + 8190TIP3 H146589 1.264 1.966 2.223 -2.1073 -0.7064 -0.1490 + 8190TIP3 H246590 1.332 1.863 2.134 0.4598 1.2850 -0.6037 + 8191TIP3 OH246591 6.943 5.913 3.227 -0.3232 0.2798 0.1280 + 8191TIP3 H146592 7.007 5.897 3.297 -0.8267 0.2028 0.5722 + 8191TIP3 H246593 6.927 5.827 3.189 -0.0099 0.3291 -0.1216 + 8192TIP3 OH246594 5.488 6.374 2.361 0.2020 0.2759 0.2318 + 8192TIP3 H146595 5.547 6.433 2.314 1.5611 -0.4447 0.9852 + 8192TIP3 H246596 5.542 6.333 2.428 -1.0906 -0.6398 0.7679 + 8193TIP3 OH246597 6.441 7.098 7.628 -0.2979 -0.2498 -0.8121 + 8193TIP3 H146598 6.505 7.101 7.556 1.0801 0.2157 0.4001 + 8193TIP3 H246599 6.467 7.168 7.687 -1.6795 -0.3431 -0.0543 + 8194TIP3 OH246600 2.349 7.554 8.286 0.1023 -0.1024 0.1413 + 8194TIP3 H146601 2.268 7.523 8.246 0.8157 -0.5162 -1.0101 + 8194TIP3 H246602 2.354 7.646 8.261 0.4809 -0.3275 -0.6302 + 8195TIP3 OH246603 3.366 0.630 1.825 -0.2412 -0.5025 -0.1100 + 8195TIP3 H146604 3.393 0.652 1.736 -1.1861 2.3708 0.1954 + 8195TIP3 H246605 3.432 0.670 1.881 -0.4977 -0.9044 0.4911 + 8196TIP3 OH246606 5.236 5.736 2.623 -0.4901 -0.1375 0.4866 + 8196TIP3 H146607 5.159 5.793 2.617 0.5790 1.2552 -1.4541 + 8196TIP3 H246608 5.308 5.795 2.648 0.4650 -0.7838 -0.6098 + 8197TIP3 OH246609 5.426 4.636 7.884 0.2208 -0.4295 -0.8039 + 8197TIP3 H146610 5.428 4.732 7.891 2.4920 -0.5782 3.3364 + 8197TIP3 H246611 5.347 4.610 7.931 -0.4465 -0.6728 -2.0078 + 8198TIP3 OH246612 0.532 0.499 8.834 0.4413 0.1438 0.5195 + 8198TIP3 H146613 0.543 0.531 8.744 1.5846 -2.6511 -0.4467 + 8198TIP3 H246614 0.594 0.550 8.886 2.4569 -0.6146 -0.9987 + 8199TIP3 OH246615 4.537 4.042 7.538 0.4336 0.2777 0.0248 + 8199TIP3 H146616 4.444 4.038 7.517 0.3517 0.4655 0.3530 + 8199TIP3 H246617 4.577 4.085 7.461 0.5619 -1.6881 -1.0710 + 8200TIP3 OH246618 6.433 3.252 0.221 0.2314 0.1076 0.5640 + 8200TIP3 H146619 6.366 3.282 0.159 1.5222 -0.2911 -1.1085 + 8200TIP3 H246620 6.453 3.329 0.273 0.4638 1.0371 -0.8348 + 8201TIP3 OH246621 2.255 1.098 9.348 0.3941 -0.3100 -0.3158 + 8201TIP3 H146622 2.178 1.139 9.306 1.0308 0.1447 -1.0755 + 8201TIP3 H246623 2.232 1.094 9.441 0.1923 1.5845 -0.2359 + 8202TIP3 OH246624 1.791 7.502 9.848 -0.0854 -0.8752 -0.5062 + 8202TIP3 H146625 1.816 7.423 9.801 0.6994 -1.5839 1.0412 + 8202TIP3 H246626 1.825 7.490 9.937 0.2458 1.2958 -0.2770 + 8203TIP3 OH246627 1.727 6.982 2.192 0.3479 0.1979 -0.3117 + 8203TIP3 H146628 1.760 6.918 2.255 0.5967 0.3989 -0.2353 + 8203TIP3 H246629 1.733 6.939 2.107 -1.2813 -0.5989 -0.0687 + 8204TIP3 OH246630 3.045 1.702 8.351 -0.2356 -0.4191 0.4259 + 8204TIP3 H146631 2.985 1.740 8.415 -0.4121 -0.2111 0.1371 + 8204TIP3 H246632 3.124 1.681 8.401 0.5517 1.9238 0.2710 + 8205TIP3 OH246633 6.276 5.994 9.176 0.0737 -0.0284 0.1711 + 8205TIP3 H146634 6.356 5.943 9.166 -0.0966 -0.3071 0.2095 + 8205TIP3 H246635 6.285 6.038 9.260 0.7126 0.8876 -0.3497 + 8206TIP3 OH246636 3.700 5.517 1.477 -0.4502 -0.7658 -0.4465 + 8206TIP3 H146637 3.657 5.585 1.425 -0.4229 0.5613 1.1827 + 8206TIP3 H246638 3.705 5.554 1.565 -1.4019 -3.3112 0.7751 + 8207TIP3 OH246639 5.891 4.772 0.093 -0.1178 -0.3541 0.0706 + 8207TIP3 H146640 5.961 4.828 0.128 0.5209 -1.6391 0.9455 + 8207TIP3 H246641 5.810 4.820 0.112 0.5116 1.5076 -1.6207 + 8208TIP3 OH246642 0.903 0.304 8.909 0.5964 0.2825 0.0136 + 8208TIP3 H146643 0.849 0.317 8.987 -0.5719 0.7187 -0.8337 + 8208TIP3 H246644 0.897 0.388 8.861 0.9594 -0.1055 -0.7349 + 8209TIP3 OH246645 5.479 4.016 3.156 -0.4228 -0.2880 0.3199 + 8209TIP3 H146646 5.488 3.961 3.234 0.7384 1.5912 1.6143 + 8209TIP3 H246647 5.406 4.075 3.177 0.0356 0.3720 0.1053 + 8210TIP3 OH246648 7.290 3.932 0.662 -0.3021 -0.2035 0.1342 + 8210TIP3 H146649 7.246 3.994 0.721 -0.6595 1.5152 -1.8449 + 8210TIP3 H246650 7.290 3.849 0.711 -2.8396 0.5156 1.5346 + 8211TIP3 OH246651 5.922 0.926 0.147 0.0093 -0.6350 0.1033 + 8211TIP3 H146652 5.920 1.017 0.179 1.2174 -0.5363 -0.0224 + 8211TIP3 H246653 5.872 0.928 0.065 0.0375 -0.0754 0.0960 + 8212TIP3 OH246654 6.635 0.331 0.652 -0.3167 0.8523 0.2292 + 8212TIP3 H146655 6.600 0.258 0.703 0.4992 0.1443 -0.1889 + 8212TIP3 H246656 6.655 0.398 0.718 1.3141 -0.2801 0.9753 + 8213TIP3 OH246657 2.431 4.029 2.027 -0.4412 -0.2385 -0.2603 + 8213TIP3 H146658 2.447 3.937 2.047 0.0905 0.0328 0.6423 + 8213TIP3 H246659 2.372 4.059 2.096 0.8511 0.5414 0.5502 + 8214TIP3 OH246660 7.451 5.841 9.442 -0.4350 0.3465 -0.0289 + 8214TIP3 H146661 7.442 5.766 9.501 -1.3888 1.5360 1.4033 + 8214TIP3 H246662 7.367 5.886 9.448 0.2240 1.7037 -0.6327 + 8215TIP3 OH246663 1.170 5.554 7.611 0.3410 -0.1057 -0.1713 + 8215TIP3 H146664 1.181 5.494 7.685 -0.7934 -1.7854 -1.2981 + 8215TIP3 H246665 1.089 5.526 7.569 -0.8185 2.8684 -0.2207 + 8216TIP3 OH246666 7.502 7.339 3.285 -0.3559 -0.0904 0.2865 + 8216TIP3 H146667 7.596 7.329 3.269 -0.5379 0.3343 -1.0908 + 8216TIP3 H246668 7.472 7.250 3.307 0.3003 -0.2875 0.3946 + 8217TIP3 OH246669 1.104 7.521 2.658 -0.5684 -0.1234 -0.5028 + 8217TIP3 H146670 1.008 7.522 2.648 -0.6070 -2.6950 -1.1347 + 8217TIP3 H246671 1.137 7.493 2.573 0.7907 0.7875 -0.3086 + 8218TIP3 OH246672 1.954 0.587 2.148 -0.0169 -0.2768 0.2627 + 8218TIP3 H146673 1.976 0.662 2.092 -0.4563 -1.2398 -1.2308 + 8218TIP3 H246674 1.872 0.612 2.190 0.4760 0.5820 0.7651 + 8219TIP3 OH246675 4.022 1.039 1.084 0.0213 0.1375 0.0710 + 8219TIP3 H146676 3.937 1.018 1.123 0.5778 -0.4889 0.9952 + 8219TIP3 H246677 4.072 1.078 1.155 0.8767 -0.5159 -0.1484 + 8220TIP3 OH246678 6.427 2.504 8.988 0.3550 0.0037 1.0220 + 8220TIP3 H146679 6.335 2.477 8.982 0.3651 -0.1106 1.3806 + 8220TIP3 H246680 6.474 2.423 9.010 0.5532 0.0450 0.7577 + 8221TIP3 OH246681 1.323 2.351 2.460 -0.1937 0.4578 -0.3967 + 8221TIP3 H146682 1.390 2.288 2.486 0.2225 0.5318 -1.2436 + 8221TIP3 H246683 1.373 2.423 2.420 -0.8229 0.0512 -1.9783 + 8222TIP3 OH246684 6.473 3.694 8.196 0.5419 -0.4180 0.2000 + 8222TIP3 H146685 6.434 3.616 8.155 -1.6282 0.5536 0.3216 + 8222TIP3 H246686 6.416 3.714 8.270 1.9637 0.4132 1.1182 + 8223TIP3 OH246687 0.460 6.182 9.990 0.0323 0.2133 0.3723 + 8223TIP3 H146688 0.538 6.148 10.034 0.9654 1.0007 -0.6099 + 8223TIP3 H246689 0.387 6.155 10.045 0.8797 -1.7433 0.6080 + 8224TIP3 OH246690 4.607 2.326 8.341 -0.2384 -0.1756 0.6987 + 8224TIP3 H146691 4.556 2.329 8.423 -1.3007 -1.0208 0.1000 + 8224TIP3 H246692 4.625 2.418 8.321 -3.0967 0.3360 0.0221 + 8225TIP3 OH246693 0.711 3.226 7.336 -0.4294 -0.3391 -0.2219 + 8225TIP3 H146694 0.717 3.196 7.245 0.1313 -1.0112 0.0262 + 8225TIP3 H246695 0.800 3.255 7.358 -0.3762 -0.9189 0.3547 + 8226TIP3 OH246696 5.989 2.181 0.629 0.6357 0.4193 -0.0467 + 8226TIP3 H146697 6.029 2.171 0.716 0.6551 0.2890 -0.0707 + 8226TIP3 H246698 5.950 2.096 0.611 0.8364 0.3732 -0.2681 + 8227TIP3 OH246699 0.829 0.358 2.480 0.0222 0.0835 -0.3521 + 8227TIP3 H146700 0.796 0.268 2.483 1.0715 -0.3055 0.7758 + 8227TIP3 H246701 0.752 0.413 2.489 -0.5234 -0.7368 0.1019 + 8228TIP3 OH246702 3.563 5.730 8.642 0.4527 0.1142 0.0140 + 8228TIP3 H146703 3.644 5.770 8.610 0.1469 -0.4944 -1.6009 + 8228TIP3 H246704 3.498 5.751 8.575 0.0661 -2.2211 -0.4168 + 8229TIP3 OH246705 4.650 6.802 7.961 0.2835 0.3050 0.0539 + 8229TIP3 H146706 4.592 6.780 8.035 0.7267 0.7340 0.5370 + 8229TIP3 H246707 4.612 6.756 7.887 -0.2866 0.0212 0.5103 + 8230TIP3 OH246708 6.299 3.343 6.464 -0.3600 0.7864 -0.2332 + 8230TIP3 H146709 6.226 3.284 6.484 1.2484 -0.1893 3.8833 + 8230TIP3 H246710 6.365 3.286 6.424 0.1554 0.2862 1.2357 + 8231TIP3 OH246711 2.585 6.933 9.628 0.2087 0.1379 0.7311 + 8231TIP3 H146712 2.501 6.902 9.664 0.9447 0.7384 3.1242 + 8231TIP3 H246713 2.564 7.018 9.590 -0.6161 -0.5572 -0.4521 + 8232TIP3 OH246714 1.202 1.412 0.227 0.0992 -0.3571 0.7187 + 8232TIP3 H146715 1.123 1.377 0.268 -0.3634 1.2690 1.2912 + 8232TIP3 H246716 1.173 1.493 0.185 1.5006 0.3523 1.0834 + 8233TIP3 OH246717 4.372 2.772 1.126 -0.2773 0.0893 0.3879 + 8233TIP3 H146718 4.420 2.690 1.111 -1.8352 -1.0095 1.1486 + 8233TIP3 H246719 4.287 2.744 1.159 -0.4754 2.0657 1.6796 + 8234TIP3 OH246720 0.311 0.567 9.400 0.0763 0.6707 0.1934 + 8234TIP3 H146721 0.275 0.637 9.456 -0.7905 1.0061 -0.7647 + 8234TIP3 H246722 0.321 0.492 9.459 -1.2092 0.8903 0.7228 + 8235TIP3 OH246723 3.922 6.592 1.495 0.3363 -0.2123 0.3028 + 8235TIP3 H146724 3.914 6.517 1.437 1.2612 -0.4982 0.5307 + 8235TIP3 H246725 3.835 6.601 1.534 0.7139 -2.5290 1.8976 + 8236TIP3 OH246726 3.840 4.110 1.879 -0.3047 0.3175 -0.4314 + 8236TIP3 H146727 3.925 4.133 1.916 -0.4791 -1.0949 0.9226 + 8236TIP3 H246728 3.814 4.187 1.828 0.9138 1.5036 0.6782 + 8237TIP3 OH246729 1.972 0.556 9.748 -0.3452 -0.0468 0.5670 + 8237TIP3 H146730 2.058 0.582 9.782 -0.7546 0.9453 0.8640 + 8237TIP3 H246731 1.929 0.638 9.724 -1.5225 -0.4692 1.1457 + 8238TIP3 OH246732 7.443 1.646 1.166 0.0829 -0.4213 0.2486 + 8238TIP3 H146733 7.399 1.682 1.243 1.0171 0.0846 0.5576 + 8238TIP3 H246734 7.374 1.599 1.119 -0.4687 -0.8628 1.4598 + 8239TIP3 OH246735 5.627 5.692 7.266 0.2192 -0.8257 -0.5065 + 8239TIP3 H146736 5.698 5.643 7.223 -1.6611 -2.3451 -2.0954 + 8239TIP3 H246737 5.648 5.784 7.248 1.7813 -1.2238 -0.9277 + 8240TIP3 OH246738 4.611 2.631 0.778 -0.0955 0.4559 0.9128 + 8240TIP3 H146739 4.580 2.695 0.713 0.4780 0.4238 0.6044 + 8240TIP3 H246740 4.536 2.574 0.792 0.4508 -1.0310 -1.5392 + 8241TIP3 OH246741 3.009 4.445 0.182 0.0151 -0.5641 0.0621 + 8241TIP3 H146742 3.079 4.511 0.183 0.4300 -1.0037 1.3599 + 8241TIP3 H246743 2.992 4.430 0.089 1.2171 0.0108 -0.2707 + 8242TIP3 OH246744 6.220 4.383 0.434 0.2231 -0.5152 -0.3756 + 8242TIP3 H146745 6.262 4.408 0.516 -1.9250 0.3588 0.5326 + 8242TIP3 H246746 6.256 4.297 0.414 1.6142 -0.2723 0.8644 + 8243TIP3 OH246747 4.247 7.152 1.237 0.4761 -0.2131 0.0802 + 8243TIP3 H146748 4.179 7.130 1.300 1.8432 2.5950 2.8304 + 8243TIP3 H246749 4.199 7.183 1.160 -1.3256 -0.5806 0.9923 + 8244TIP3 OH246750 6.580 5.249 1.059 -0.5297 -0.3868 -0.0289 + 8244TIP3 H146751 6.506 5.298 1.025 0.4602 1.9647 0.9583 + 8244TIP3 H246752 6.638 5.237 0.984 -1.3870 -1.3143 -0.5705 + 8245TIP3 OH246753 0.873 4.890 0.508 0.2441 0.2071 0.0453 + 8245TIP3 H146754 0.913 4.831 0.444 2.2631 0.2489 1.1930 + 8245TIP3 H246755 0.942 4.909 0.571 -0.7959 2.5364 0.6293 + 8246TIP3 OH246756 6.752 1.209 6.537 0.1596 -0.9040 0.4460 + 8246TIP3 H146757 6.677 1.269 6.542 1.3707 0.6712 0.3789 + 8246TIP3 H246758 6.730 1.149 6.466 -0.3868 0.4848 -0.5940 + 8247TIP3 OH246759 7.010 0.593 8.740 0.3939 0.2798 -0.0784 + 8247TIP3 H146760 7.043 0.504 8.728 2.5833 1.2064 -1.6826 + 8247TIP3 H246761 7.064 0.629 8.811 1.4230 1.1296 -1.2507 + 8248TIP3 OH246762 2.375 0.936 0.181 0.8357 0.5508 0.3939 + 8248TIP3 H146763 2.415 0.929 0.267 -0.4974 -1.1958 0.9488 + 8248TIP3 H246764 2.296 0.881 0.187 0.6116 0.5220 -1.8737 + 8249TIP3 OH246765 5.810 6.878 9.818 0.2900 -0.6352 -0.1782 + 8249TIP3 H146766 5.800 6.972 9.803 -0.3593 -0.8928 -1.5012 + 8249TIP3 H246767 5.765 6.861 9.901 -1.6623 -0.1416 -1.0798 + 8250TIP3 OH246768 1.364 5.425 9.310 -0.4386 0.6161 -0.0207 + 8250TIP3 H146769 1.318 5.504 9.336 -0.9408 1.0511 -2.0187 + 8250TIP3 H246770 1.393 5.443 9.220 -0.2125 -1.3088 -0.3780 + 8251TIP3 OH246771 0.708 2.093 6.809 0.1551 0.7323 -0.4253 + 8251TIP3 H146772 0.708 2.000 6.831 0.1826 0.6366 -0.8316 + 8251TIP3 H246773 0.799 2.113 6.788 0.7224 1.4745 2.2340 + 8252TIP3 OH246774 2.016 4.874 9.161 -0.6492 0.7376 -0.2904 + 8252TIP3 H146775 2.068 4.954 9.172 -0.7085 0.5789 1.4902 + 8252TIP3 H246776 1.957 4.873 9.236 -0.1039 -1.3573 0.1930 + 8253TIP3 OH246777 2.261 4.439 0.903 -0.0213 0.0498 0.3381 + 8253TIP3 H146778 2.270 4.508 0.969 -0.0347 -0.2773 0.6806 + 8253TIP3 H246779 2.174 4.403 0.916 -0.7380 1.1765 -1.0216 + 8254TIP3 OH246780 5.702 4.731 2.610 0.0236 -0.1325 0.0999 + 8254TIP3 H146781 5.697 4.826 2.599 0.6535 -0.1669 -0.5364 + 8254TIP3 H246782 5.627 4.710 2.665 0.6417 0.8986 1.3805 + 8255TIP3 OH246783 4.447 0.787 8.744 -0.6075 0.1015 0.0867 + 8255TIP3 H146784 4.521 0.847 8.759 -0.3263 0.2809 -1.6931 + 8255TIP3 H246785 4.371 0.834 8.776 -0.4349 1.6242 -1.5579 + 8256TIP3 OH246786 6.600 1.818 1.283 0.0534 0.4940 -0.3119 + 8256TIP3 H146787 6.546 1.834 1.360 -0.3791 0.0930 -0.5247 + 8256TIP3 H246788 6.547 1.759 1.228 -0.0593 1.5340 -1.3642 + 8257TIP3 OH246789 7.359 1.802 6.854 -0.2064 -0.7074 0.7918 + 8257TIP3 H146790 7.444 1.815 6.894 -1.0007 -0.2481 2.3940 + 8257TIP3 H246791 7.308 1.879 6.880 -0.8845 -0.5621 -0.8224 + 8258TIP3 OH246792 0.911 1.329 8.467 0.6669 -0.1342 -0.2681 + 8258TIP3 H146793 0.836 1.379 8.498 0.6180 -0.3032 -0.1136 + 8258TIP3 H246794 0.902 1.329 8.372 0.1971 -0.5813 -0.2225 + 8259TIP3 OH246795 5.640 2.148 6.844 -0.1697 0.0768 0.5323 + 8259TIP3 H146796 5.565 2.188 6.799 0.1481 0.3885 0.2795 + 8259TIP3 H246797 5.636 2.183 6.933 -0.0927 0.4083 0.4074 + 8260TIP3 OH246798 4.744 1.587 2.626 -0.5244 0.0836 0.0117 + 8260TIP3 H146799 4.752 1.637 2.546 0.2166 1.3441 0.8420 + 8260TIP3 H246800 4.759 1.496 2.600 0.5477 0.5713 -1.1195 + 8261TIP3 OH246801 0.536 2.237 7.458 -0.4985 0.1936 -0.5797 + 8261TIP3 H146802 0.497 2.284 7.532 -1.6568 0.4625 -1.3215 + 8261TIP3 H246803 0.596 2.300 7.419 0.4805 -0.1057 0.3719 + 8262TIP3 OH246804 1.888 4.211 1.044 -0.3767 -0.0792 -0.1744 + 8262TIP3 H146805 1.947 4.168 0.982 -0.9770 1.4009 -1.8634 + 8262TIP3 H246806 1.945 4.237 1.117 0.3817 -1.6864 -0.1481 + 8263TIP3 OH246807 5.441 1.891 9.086 0.1244 0.2818 0.2997 + 8263TIP3 H146808 5.446 1.987 9.081 0.6539 0.4293 2.7040 + 8263TIP3 H246809 5.527 1.864 9.117 -0.2412 -0.9273 0.3033 + 8264TIP3 OH246810 4.447 3.296 8.005 -0.0873 -0.1628 0.4762 + 8264TIP3 H146811 4.426 3.291 7.912 -0.4193 1.8425 0.4015 + 8264TIP3 H246812 4.532 3.251 8.013 -0.9695 -2.0934 -0.4074 + 8265TIP3 OH246813 5.300 2.401 8.901 -0.2624 0.1180 0.1431 + 8265TIP3 H146814 5.305 2.478 8.845 0.2118 0.2375 0.3455 + 8265TIP3 H246815 5.310 2.327 8.841 2.9507 0.2862 0.3292 + 8266TIP3 OH246816 5.000 5.909 2.616 0.0044 0.5398 0.3887 + 8266TIP3 H146817 5.009 5.901 2.521 -0.1141 -0.1279 0.4308 + 8266TIP3 H246818 4.909 5.884 2.633 0.6775 -1.7160 0.9232 + 8267TIP3 OH246819 5.832 3.111 9.409 0.0303 0.0618 0.5434 + 8267TIP3 H146820 5.803 3.156 9.330 1.0395 1.1567 0.7749 + 8267TIP3 H246821 5.857 3.024 9.378 -0.5335 0.1355 -0.1630 + 8268TIP3 OH246822 5.584 6.607 0.240 0.3633 -0.2186 0.1102 + 8268TIP3 H146823 5.585 6.548 0.316 1.4019 -0.4746 -0.0880 + 8268TIP3 H246824 5.656 6.668 0.255 -0.4388 0.7534 0.1034 + 8269TIP3 OH246825 0.500 6.451 0.819 -0.3852 -0.5597 0.5764 + 8269TIP3 H146826 0.412 6.478 0.794 0.7481 0.8606 -2.3311 + 8269TIP3 H246827 0.502 6.459 0.914 -2.7013 1.6185 0.5206 + 8270TIP3 OH246828 7.499 4.498 0.843 -0.1443 0.2903 -0.2945 + 8270TIP3 H146829 7.566 4.437 0.874 -0.5603 0.4721 1.0266 + 8270TIP3 H246830 7.547 4.580 0.828 0.1447 0.0698 -0.5943 + 8271TIP3 OH246831 7.580 6.105 9.359 -0.3308 0.2315 -0.2103 + 8271TIP3 H146832 7.666 6.112 9.399 -0.2421 1.1209 -0.5538 + 8271TIP3 H246833 7.554 6.014 9.376 0.5250 0.0466 0.1800 + 8272TIP3 OH246834 4.629 2.996 2.420 0.4037 0.6098 0.3974 + 8272TIP3 H146835 4.672 2.912 2.404 1.2901 1.2828 -0.9751 + 8272TIP3 H246836 4.536 2.979 2.404 0.7481 0.1956 -1.3278 + 8273TIP3 OH246837 2.913 2.513 7.789 0.1112 -0.0371 0.1564 + 8273TIP3 H146838 2.878 2.577 7.850 -0.2433 -0.7573 0.7281 + 8273TIP3 H246839 2.912 2.557 7.704 0.9288 1.0957 0.7183 + 8274TIP3 OH246840 6.556 6.404 0.982 0.1530 0.0120 -0.5898 + 8274TIP3 H146841 6.639 6.360 0.964 0.0073 -0.1642 -0.8452 + 8274TIP3 H246842 6.513 6.348 1.047 0.0252 -0.1575 -0.8173 + 8275TIP3 OH246843 3.375 0.970 7.927 0.1960 0.4056 0.4419 + 8275TIP3 H146844 3.290 0.928 7.916 -0.5337 1.6555 1.0573 + 8275TIP3 H246845 3.363 1.030 8.000 2.2144 -0.8728 1.9364 + 8276TIP3 OH246846 5.876 4.508 2.705 0.4336 -0.3381 -0.2873 + 8276TIP3 H146847 5.875 4.432 2.648 -1.0286 0.1744 -0.9950 + 8276TIP3 H246848 5.833 4.577 2.654 -0.2318 0.3465 1.1247 + 8277TIP3 OH246849 6.972 4.670 8.958 0.0235 -0.1068 -0.4757 + 8277TIP3 H146850 7.013 4.632 9.037 -1.5030 0.9804 0.8960 + 8277TIP3 H246851 7.020 4.752 8.944 1.3825 -1.0631 -1.7061 + 8278TIP3 OH246852 0.764 5.159 2.806 0.0404 -0.1450 0.4320 + 8278TIP3 H146853 0.735 5.106 2.731 -0.6494 0.2870 0.3873 + 8278TIP3 H246854 0.782 5.094 2.874 -1.7067 -0.4260 0.6888 + 8279TIP3 OH246855 1.119 7.168 1.868 -0.5453 0.2323 -0.2524 + 8279TIP3 H146856 1.200 7.120 1.848 -0.3319 1.0142 -1.3201 + 8279TIP3 H246857 1.090 7.203 1.784 -3.2071 -1.8231 -0.3675 + 8280TIP3 OH246858 1.678 2.073 8.417 -0.0353 -0.0207 0.3136 + 8280TIP3 H146859 1.713 2.145 8.469 0.7864 -0.6702 0.6928 + 8280TIP3 H246860 1.583 2.082 8.425 0.0611 0.0724 1.7159 + 8281TIP3 OH246861 2.171 7.120 1.340 -0.4922 -0.3062 -0.2358 + 8281TIP3 H146862 2.149 7.099 1.249 -0.7834 -0.9622 -0.0253 + 8281TIP3 H246863 2.086 7.130 1.383 -0.3815 -1.3839 0.2609 + 8282TIP3 OH246864 6.480 6.830 9.458 -0.0960 -0.4119 0.0409 + 8282TIP3 H146865 6.462 6.871 9.542 0.5809 -0.1928 0.0799 + 8282TIP3 H246866 6.570 6.854 9.437 -0.1392 -0.7520 -0.5811 + 8283TIP3 OH246867 3.275 2.853 0.149 0.1434 -0.6574 -0.0608 + 8283TIP3 H146868 3.333 2.927 0.133 1.5216 -1.2526 1.7647 + 8283TIP3 H246869 3.321 2.778 0.111 -1.3855 -0.6128 -2.1761 + 8284TIP3 OH246870 6.265 1.450 8.289 0.6061 0.4568 0.0518 + 8284TIP3 H146871 6.327 1.453 8.362 1.3318 0.6785 -0.5596 + 8284TIP3 H246872 6.272 1.536 8.249 -0.6612 0.7448 0.4198 + 8285TIP3 OH246873 4.084 1.195 7.559 0.4272 0.2772 0.3493 + 8285TIP3 H146874 4.037 1.212 7.478 1.0715 -1.6475 -0.4828 + 8285TIP3 H246875 4.019 1.209 7.628 -1.2506 -1.6924 -0.7353 + 8286TIP3 OH246876 4.186 6.132 0.795 -0.2946 -0.6603 -0.0133 + 8286TIP3 H146877 4.165 6.218 0.758 -0.8196 -0.1616 1.3766 + 8286TIP3 H246878 4.129 6.071 0.748 0.3261 -0.3328 -1.2532 + 8287TIP3 OH246879 2.074 3.231 9.816 0.2789 0.2029 -0.2166 + 8287TIP3 H146880 2.027 3.313 9.830 0.0640 0.1725 -0.7219 + 8287TIP3 H246881 2.059 3.210 9.724 1.2513 0.1688 -0.3821 + 8288TIP3 OH246882 4.634 6.999 7.425 -0.1462 0.3027 0.2248 + 8288TIP3 H146883 4.697 6.928 7.438 -0.1805 0.4070 0.9933 + 8288TIP3 H246884 4.632 7.011 7.330 1.9237 1.1487 0.2326 + 8289TIP3 OH246885 0.058 0.414 2.784 0.1911 -0.5061 0.7696 + 8289TIP3 H146886 0.058 0.344 2.850 -1.7384 0.1464 1.5546 + 8289TIP3 H246887 0.020 0.489 2.830 1.6527 0.8939 -0.2348 + 8290TIP3 OH246888 3.470 6.797 7.289 -0.7724 0.9124 0.4926 + 8290TIP3 H146889 3.422 6.842 7.218 -0.2518 0.7336 0.0214 + 8290TIP3 H246890 3.547 6.760 7.246 -1.1951 -0.4622 0.8652 + 8291TIP3 OH246891 6.220 1.061 8.131 -0.3154 1.0927 -0.4580 + 8291TIP3 H146892 6.201 1.001 8.059 -1.8585 -0.3090 1.0190 + 8291TIP3 H246893 6.309 1.041 8.157 -1.6300 -2.7460 1.8195 + 8292TIP3 OH246894 2.289 4.729 0.693 -0.2131 0.4473 0.8543 + 8292TIP3 H146895 2.348 4.654 0.679 0.8159 0.9318 2.3961 + 8292TIP3 H246896 2.342 4.792 0.742 -1.2520 1.9651 0.1037 + 8293TIP3 OH246897 1.941 3.818 2.222 0.3063 0.1852 -0.4097 + 8293TIP3 H146898 1.912 3.732 2.190 0.0907 0.5313 -1.1726 + 8293TIP3 H246899 1.943 3.809 2.317 -0.0714 -0.5533 -0.4645 + 8294TIP3 OH246900 2.292 4.346 8.888 -0.3527 -0.5908 0.5134 + 8294TIP3 H146901 2.380 4.308 8.891 -0.5384 -1.3350 -1.6768 + 8294TIP3 H246902 2.307 4.439 8.871 0.0049 -0.4559 1.4750 + 8295TIP3 OH246903 2.507 1.010 9.260 -0.0634 -0.5054 0.5329 + 8295TIP3 H146904 2.506 1.030 9.167 1.1965 1.3869 0.8691 + 8295TIP3 H246905 2.414 1.004 9.284 -0.4289 0.3621 -0.5852 + 8296TIP3 OH246906 4.510 2.147 7.872 0.1045 0.4799 -0.0455 + 8296TIP3 H146907 4.560 2.208 7.927 0.0755 0.8205 -0.3901 + 8296TIP3 H246908 4.420 2.157 7.901 0.1040 0.5843 -0.0813 + 8297TIP3 OH246909 2.355 6.403 6.783 0.1466 0.1291 -0.3493 + 8297TIP3 H146910 2.327 6.382 6.693 0.1323 -2.9347 0.2698 + 8297TIP3 H246911 2.439 6.447 6.772 0.9643 -1.6824 -1.8636 + 8298TIP3 OH246912 5.738 1.690 1.368 -0.1304 -0.3069 -0.3217 + 8298TIP3 H146913 5.743 1.653 1.280 0.5920 -0.0252 -0.4067 + 8298TIP3 H246914 5.645 1.685 1.391 -0.2765 -0.6781 -0.9711 + 8299TIP3 OH246915 5.434 6.425 1.340 -0.2945 0.4418 -0.1991 + 8299TIP3 H146916 5.371 6.496 1.347 0.5401 1.3123 -1.1201 + 8299TIP3 H246917 5.484 6.429 1.422 -1.1665 -0.0159 0.3702 + 8300TIP3 OH246918 5.199 6.716 0.814 0.4660 -0.4370 0.5804 + 8300TIP3 H146919 5.217 6.781 0.881 2.3947 -1.1269 0.8027 + 8300TIP3 H246920 5.165 6.766 0.740 0.0522 0.5567 1.4338 + 8301TIP3 OH246921 7.188 6.666 0.460 0.7368 -0.1513 0.1771 + 8301TIP3 H146922 7.110 6.628 0.503 1.1860 0.6902 1.8139 + 8301TIP3 H246923 7.229 6.719 0.528 1.7547 0.8907 -1.2092 + 8302TIP3 OH246924 6.533 3.239 7.731 0.0234 -0.4608 -0.0185 + 8302TIP3 H146925 6.530 3.190 7.813 1.0147 0.6917 0.7255 + 8302TIP3 H246926 6.558 3.174 7.666 0.2612 -1.1758 0.7673 + 8303TIP3 OH246927 3.625 4.060 0.107 0.1075 -0.3515 0.2835 + 8303TIP3 H146928 3.604 3.997 0.175 0.9266 -1.9708 -0.8857 + 8303TIP3 H246929 3.597 4.144 0.142 1.6886 -0.9001 3.1601 + 8304TIP3 OH246930 3.893 4.304 8.370 -0.2978 -0.1727 -0.2552 + 8304TIP3 H146931 3.799 4.305 8.387 -0.7861 -1.2953 -2.5068 + 8304TIP3 H246932 3.922 4.216 8.394 0.3006 0.3026 0.8461 + 8305TIP3 OH246933 1.436 6.434 1.869 0.2427 -0.1825 0.0882 + 8305TIP3 H146934 1.355 6.484 1.859 1.4808 1.7012 -1.1506 + 8305TIP3 H246935 1.505 6.498 1.853 1.9700 -1.9163 0.3279 + 8306TIP3 OH246936 7.145 4.450 7.466 0.5824 -0.0959 -0.5515 + 8306TIP3 H146937 7.178 4.507 7.535 0.9552 0.2260 -0.9898 + 8306TIP3 H246938 7.197 4.370 7.474 -1.2293 -1.1772 1.3005 + 8307TIP3 OH246939 4.393 0.612 3.069 0.3367 -0.0823 0.1006 + 8307TIP3 H146940 4.307 0.644 3.043 0.8881 1.5423 0.1548 + 8307TIP3 H246941 4.380 0.519 3.089 -1.5315 0.2969 0.7951 + 8308TIP3 OH246942 1.326 1.810 9.543 0.1118 -0.2778 0.1482 + 8308TIP3 H146943 1.290 1.814 9.454 1.4170 1.9150 -0.3685 + 8308TIP3 H246944 1.355 1.719 9.552 -2.4395 -1.2615 -0.6056 + 8309TIP3 OH246945 1.034 7.443 1.285 0.0547 0.3500 -0.1951 + 8309TIP3 H146946 1.032 7.532 1.251 -1.2407 0.4671 0.1350 + 8309TIP3 H246947 0.948 7.407 1.264 -0.0691 -0.2441 1.1984 + 8310TIP3 OH246948 2.817 0.796 0.511 0.1379 0.1613 -0.2943 + 8310TIP3 H146949 2.901 0.774 0.470 0.1313 -0.3418 -0.0423 + 8310TIP3 H246950 2.837 0.872 0.566 0.7303 -0.7268 0.7604 + 8311TIP3 OH246951 0.025 5.072 2.624 -0.5319 -0.5593 -0.1255 + 8311TIP3 H146952 -0.005 5.157 2.654 0.8966 -1.4249 4.5094 + 8311TIP3 H246953 0.119 5.084 2.606 -0.4245 -1.0187 0.1017 + 8312TIP3 OH246954 3.149 3.703 1.208 -0.0473 -0.1011 -1.3271 + 8312TIP3 H146955 3.077 3.654 1.169 -0.8005 -0.1711 0.1170 + 8312TIP3 H246956 3.226 3.647 1.194 -0.7326 -1.2716 -0.5417 + 8313TIP3 OH246957 6.021 7.276 8.960 -0.1058 -0.2260 -0.2560 + 8313TIP3 H146958 6.068 7.224 8.895 0.6350 -1.5536 1.2418 + 8313TIP3 H246959 6.080 7.277 9.036 -1.0621 0.9981 0.5080 + 8314TIP3 OH246960 5.690 5.889 8.489 0.2055 0.3422 0.5067 + 8314TIP3 H146961 5.635 5.851 8.558 -0.1404 1.3297 0.7843 + 8314TIP3 H246962 5.779 5.879 8.522 0.0905 0.1237 0.7585 + 8315TIP3 OH246963 1.286 3.843 1.052 -0.0995 -0.2672 0.3047 + 8315TIP3 H146964 1.376 3.820 1.077 0.3936 0.1805 -0.9923 + 8315TIP3 H246965 1.274 3.805 0.965 -0.0137 2.3430 -0.9614 + 8316TIP3 OH246966 7.470 3.431 2.567 0.0105 0.1376 0.5377 + 8316TIP3 H146967 7.538 3.491 2.598 1.9956 -1.9442 0.5570 + 8316TIP3 H246968 7.443 3.383 2.646 0.4048 -0.7746 0.1410 + 8317TIP3 OH246969 2.698 5.164 0.466 0.5771 0.0884 0.3581 + 8317TIP3 H146970 2.650 5.151 0.385 -0.7557 -0.2901 1.1784 + 8317TIP3 H246971 2.744 5.248 0.454 1.1201 -0.4022 -1.1017 + 8318TIP3 OH246972 1.573 0.324 0.719 0.5940 -0.5130 0.0315 + 8318TIP3 H146973 1.615 0.238 0.717 -0.4946 -1.0896 0.5222 + 8318TIP3 H246974 1.594 0.358 0.806 -0.2036 -0.9488 0.4055 + 8319TIP3 OH246975 1.630 2.581 1.359 0.7059 0.0001 -0.1108 + 8319TIP3 H146976 1.628 2.642 1.285 -0.0215 -0.4016 -0.4401 + 8319TIP3 H246977 1.547 2.533 1.352 1.4035 -1.2472 -0.0456 + 8320TIP3 OH246978 2.429 5.973 1.135 0.2800 -0.9608 0.2105 + 8320TIP3 H146979 2.516 6.011 1.127 0.6223 -0.8238 3.3563 + 8320TIP3 H246980 2.442 5.879 1.119 0.2464 -0.5091 -3.0083 + 8321TIP3 OH246981 2.487 4.611 1.227 0.3565 -0.7045 -0.1177 + 8321TIP3 H146982 2.458 4.523 1.254 -1.1137 -0.7113 -1.4986 + 8321TIP3 H246983 2.524 4.598 1.140 3.5358 -0.4597 1.0847 + 8322TIP3 OH246984 3.952 0.348 3.283 -0.6134 0.1285 -0.2537 + 8322TIP3 H146985 3.866 0.386 3.303 0.0686 1.9627 -0.6554 + 8322TIP3 H246986 4.003 0.420 3.246 1.2830 -0.7971 0.4147 + 8323TIP3 OH246987 6.753 4.363 8.527 -0.0212 0.0642 -0.0526 + 8323TIP3 H146988 6.703 4.342 8.448 -0.6439 0.3066 0.2653 + 8323TIP3 H246989 6.729 4.295 8.590 0.8056 -0.3758 -0.2070 + 8324TIP3 OH246990 7.014 7.349 7.931 0.0795 0.3951 0.0119 + 8324TIP3 H146991 6.978 7.379 7.847 1.7908 -0.3133 -1.0259 + 8324TIP3 H246992 7.068 7.273 7.908 -0.5323 -0.6930 1.9697 + 8325TIP3 OH246993 1.254 6.584 7.307 -0.1161 0.0687 -0.1161 + 8325TIP3 H146994 1.293 6.503 7.339 0.7427 1.2937 2.0973 + 8325TIP3 H246995 1.170 6.589 7.352 0.3580 0.9772 0.6925 + 8326TIP3 OH246996 5.648 5.367 7.437 0.2216 -0.3831 -0.4571 + 8326TIP3 H146997 5.685 5.394 7.352 0.2870 0.3613 -0.2032 + 8326TIP3 H246998 5.599 5.287 7.418 2.9637 -2.1534 -0.6061 + 8327TIP3 OH246999 3.167 2.977 9.184 0.2591 0.0119 0.1097 + 8327TIP3 H147000 3.123 2.893 9.169 -1.5169 0.2219 3.2760 + 8327TIP3 H247001 3.098 3.042 9.175 1.1658 0.9462 -0.2567 + 8328TIP3 OH247002 1.923 2.500 2.740 0.3366 -0.2120 -0.0908 + 8328TIP3 H147003 1.892 2.435 2.677 1.1988 0.2620 -1.0389 + 8328TIP3 H247004 1.922 2.582 2.692 0.2065 0.3111 0.7924 + 8329TIP3 OH247005 5.645 0.798 2.301 0.3135 -0.1993 0.4372 + 8329TIP3 H147006 5.563 0.752 2.316 0.4870 -0.4169 0.7196 + 8329TIP3 H247007 5.631 0.885 2.341 1.0364 -1.0188 2.6226 + 8330TIP3 OH247008 3.720 7.181 6.630 -0.0985 0.4357 0.2614 + 8330TIP3 H147009 3.736 7.108 6.690 1.7049 -0.2770 -0.9923 + 8330TIP3 H247010 3.804 7.227 6.627 0.3999 -0.5007 -2.9063 + 8331TIP3 OH247011 7.485 4.834 1.695 -0.3537 -0.1048 0.3079 + 8331TIP3 H147012 7.526 4.748 1.709 -0.3497 -0.4096 -1.3407 + 8331TIP3 H247013 7.559 4.893 1.682 -0.3307 0.3325 2.2037 + 8332TIP3 OH247014 5.372 5.665 6.907 0.3364 -0.5283 -0.0732 + 8332TIP3 H147015 5.446 5.718 6.936 -0.4822 0.1405 0.8372 + 8332TIP3 H247016 5.295 5.719 6.925 -0.4213 -1.4740 -0.4082 + 8333TIP3 OH247017 5.261 2.611 8.697 -0.0547 -0.4527 0.1430 + 8333TIP3 H147018 5.171 2.626 8.666 0.1525 0.3162 -0.1370 + 8333TIP3 H247019 5.306 2.571 8.622 -0.3828 -1.6882 0.5895 + 8334TIP3 OH247020 6.468 4.628 7.537 -0.0912 0.1505 0.0135 + 8334TIP3 H147021 6.380 4.598 7.555 -0.2017 2.0535 3.5221 + 8334TIP3 H247022 6.525 4.555 7.562 -0.6010 -0.5583 -0.8697 + 8335TIP3 OH247023 3.620 4.451 6.924 0.3566 -0.1034 0.6032 + 8335TIP3 H147024 3.598 4.543 6.905 0.3885 0.0023 1.0728 + 8335TIP3 H247025 3.716 4.450 6.924 0.3698 -0.3690 -0.4997 + 8336TIP3 OH247026 6.580 0.933 2.540 -0.6055 0.1559 0.0070 + 8336TIP3 H147027 6.624 0.873 2.480 0.8436 0.8086 0.3431 + 8336TIP3 H247028 6.584 0.890 2.625 -0.4387 0.2984 0.0724 + 8337TIP3 OH247029 4.884 6.878 3.240 -0.6173 -0.1391 -0.4880 + 8337TIP3 H147030 4.810 6.934 3.263 -1.3713 -0.6136 -1.6714 + 8337TIP3 H247031 4.960 6.936 3.245 -0.2784 -0.5087 4.9457 + 8338TIP3 OH247032 6.397 1.534 0.878 -0.1608 0.4382 0.0349 + 8338TIP3 H147033 6.366 1.472 0.944 -2.1184 1.6644 0.3656 + 8338TIP3 H247034 6.317 1.573 0.843 0.9448 1.6348 -1.2831 + 8339TIP3 OH247035 0.716 0.952 8.595 0.4729 0.2864 0.4043 + 8339TIP3 H147036 0.665 0.909 8.526 -0.7107 1.1164 0.7299 + 8339TIP3 H247037 0.697 1.045 8.585 1.1164 0.5163 1.1920 + 8340TIP3 OH247038 4.717 1.448 8.843 -0.2873 -0.1435 0.5461 + 8340TIP3 H147039 4.633 1.490 8.824 -1.2242 -1.9771 0.4891 + 8340TIP3 H247040 4.780 1.494 8.786 -1.2389 1.2118 0.5455 + 8341TIP3 OH247041 3.468 5.941 9.116 -0.8686 -0.4453 -0.0992 + 8341TIP3 H147042 3.473 5.859 9.067 0.2591 0.3333 -1.3706 + 8341TIP3 H247043 3.527 6.000 9.069 -0.9750 0.8321 1.3020 + 8342TIP3 OH247044 7.056 5.222 2.106 -0.3527 0.6616 0.2171 + 8342TIP3 H147045 7.133 5.178 2.070 -0.6296 0.4727 -0.1568 + 8342TIP3 H247046 7.031 5.285 2.039 -0.2243 1.0788 0.5578 + 8343TIP3 OH247047 7.157 2.896 2.220 -0.0457 -0.2000 -0.0853 + 8343TIP3 H147048 7.126 2.850 2.298 0.9709 0.0657 0.4859 + 8343TIP3 H247049 7.210 2.831 2.174 -0.9531 -0.4775 -0.7704 + 8344TIP3 OH247050 4.719 3.136 7.056 -0.2299 -0.1530 -0.4826 + 8344TIP3 H147051 4.804 3.095 7.039 -0.0272 -0.3763 0.9532 + 8344TIP3 H247052 4.703 3.120 7.149 -1.1973 1.1057 -0.4115 + 8345TIP3 OH247053 0.176 6.322 9.072 -0.1865 -0.0933 0.0919 + 8345TIP3 H147054 0.236 6.396 9.081 -0.8875 0.5073 -0.0544 + 8345TIP3 H247055 0.099 6.348 9.123 0.9336 -2.2704 3.2202 + 8346TIP3 OH247056 6.331 6.092 8.749 -0.0270 0.3286 0.6007 + 8346TIP3 H147057 6.390 6.152 8.795 2.0583 -0.3259 -1.0658 + 8346TIP3 H247058 6.275 6.149 8.697 0.6001 0.9192 0.5503 + 8347TIP3 OH247059 2.479 6.159 6.545 0.2599 0.6656 0.1011 + 8347TIP3 H147060 2.390 6.194 6.550 0.5438 1.5484 -0.7096 + 8347TIP3 H247061 2.530 6.229 6.505 0.9156 -0.5891 -1.3372 + 8348TIP3 OH247062 2.515 3.098 0.786 0.4850 -0.2192 -0.2461 + 8348TIP3 H147063 2.565 3.035 0.735 0.5902 0.5197 -1.0817 + 8348TIP3 H247064 2.582 3.153 0.827 0.3847 0.4851 -0.9985 + 8349TIP3 OH247065 0.554 6.535 8.107 -0.2505 -0.3351 0.1717 + 8349TIP3 H147066 0.605 6.616 8.110 -0.2076 -0.3384 -0.4482 + 8349TIP3 H247067 0.593 6.484 8.037 0.5053 -1.4395 1.3446 + 8350TIP3 OH247068 5.472 0.227 2.369 -0.0837 -0.5044 -0.1306 + 8350TIP3 H147069 5.458 0.134 2.353 2.3541 -0.7318 -1.3226 + 8350TIP3 H247070 5.511 0.231 2.456 0.6034 -0.6907 -0.4259 + 8351TIP3 OH247071 4.399 0.342 3.075 0.8813 -0.2989 0.2274 + 8351TIP3 H147072 4.460 0.344 3.002 0.0942 0.2567 -0.4318 + 8351TIP3 H247073 4.437 0.280 3.137 1.6069 -0.7044 -0.6091 + 8352TIP3 OH247074 1.638 4.716 9.154 0.0384 0.0810 -0.0073 + 8352TIP3 H147075 1.588 4.635 9.168 -1.9319 1.4452 1.2998 + 8352TIP3 H247076 1.651 4.752 9.242 4.6698 -0.8391 -0.0658 + 8353TIP3 OH247077 4.767 4.244 1.134 -0.1154 0.2251 -0.8968 + 8353TIP3 H147078 4.773 4.291 1.217 1.2914 -1.1021 -0.1921 + 8353TIP3 H247079 4.818 4.297 1.072 1.1047 -0.1276 -0.2204 + 8354TIP3 OH247080 0.508 6.367 8.994 0.3473 0.2589 -0.2337 + 8354TIP3 H147081 0.515 6.393 8.902 0.9735 0.1911 -0.2111 + 8354TIP3 H247082 0.599 6.361 9.023 0.1766 2.5400 1.0311 + 8355TIP3 OH247083 0.046 0.649 9.338 -0.7948 0.7405 -0.7501 + 8355TIP3 H147084 0.111 0.580 9.353 0.9601 1.9479 -2.4104 + 8355TIP3 H247085 -0.038 0.605 9.352 0.3056 -1.0350 0.8824 + 8356TIP3 OH247086 4.457 5.660 0.171 -0.2176 0.3954 -0.3752 + 8356TIP3 H147087 4.513 5.730 0.137 -0.7490 0.4008 -1.2890 + 8356TIP3 H247088 4.505 5.579 0.152 -1.0401 0.3118 -2.3144 + 8357TIP3 OH247089 2.511 1.011 1.821 -0.6434 -0.3959 -0.4578 + 8357TIP3 H147090 2.416 0.999 1.810 -0.6683 -0.2932 -0.3617 + 8357TIP3 H247091 2.534 0.960 1.898 -0.9888 1.2029 0.7729 + 8358TIP3 OH247092 5.993 4.530 0.013 -0.4629 -0.1115 -0.9402 + 8358TIP3 H147093 5.990 4.474 0.090 2.5027 -0.4918 -0.9928 + 8358TIP3 H247094 5.984 4.619 0.047 -0.7892 -0.3591 -0.3605 + 8359TIP3 OH247095 2.040 7.191 0.646 -0.1828 0.1435 0.1132 + 8359TIP3 H147096 2.006 7.164 0.731 0.4018 -0.7443 0.0811 + 8359TIP3 H247097 1.973 7.249 0.610 0.1278 1.5529 1.7105 + 8360TIP3 OH247098 3.906 6.424 1.037 0.0934 0.2076 -0.1662 + 8360TIP3 H147099 3.843 6.490 1.065 -0.0559 -0.2032 0.5025 + 8360TIP3 H247100 3.986 6.473 1.020 0.1930 0.4813 1.0233 + 8361TIP3 OH247101 2.726 0.833 7.973 -0.1408 -0.6160 0.1952 + 8361TIP3 H147102 2.770 0.797 7.896 0.8560 -0.6979 0.7834 + 8361TIP3 H247103 2.633 0.826 7.953 0.1057 -0.5497 -1.0372 + 8362TIP3 OH247104 1.223 6.962 7.540 0.1801 0.7464 -0.1077 + 8362TIP3 H147105 1.262 6.884 7.500 0.2557 0.3130 0.7836 + 8362TIP3 H247106 1.261 7.035 7.492 -0.7857 0.2150 -1.7495 + 8363TIP3 OH247107 6.637 6.228 9.273 0.2439 -0.0131 0.6420 + 8363TIP3 H147108 6.688 6.160 9.316 0.3081 0.4346 1.2766 + 8363TIP3 H247109 6.642 6.206 9.180 0.9897 -0.3766 0.7630 + 8364TIP3 OH247110 1.651 2.811 2.606 -0.4455 0.1953 0.1452 + 8364TIP3 H147111 1.649 2.895 2.560 -1.3635 0.0413 -0.1128 + 8364TIP3 H247112 1.744 2.787 2.606 -0.1614 1.2245 0.2647 + 8365TIP3 OH247113 4.395 4.705 0.501 -0.5309 -0.5463 -0.0672 + 8365TIP3 H147114 4.456 4.747 0.440 -0.9342 0.9007 0.4789 + 8365TIP3 H247115 4.433 4.619 0.517 1.3042 0.2647 0.1517 + 8366TIP3 OH247116 6.314 3.126 6.962 0.3576 0.0109 -0.0718 + 8366TIP3 H147117 6.269 3.156 6.883 -0.7856 -0.9030 0.1939 + 8366TIP3 H247118 6.275 3.178 7.033 -0.2219 -0.7019 0.1456 + 8367TIP3 OH247119 2.968 0.388 7.226 -0.7574 -0.4381 0.1326 + 8367TIP3 H147120 3.022 0.467 7.218 -0.4507 -0.4416 1.8809 + 8367TIP3 H247121 2.897 0.402 7.163 -1.4856 1.9244 1.3339 + 8368TIP3 OH247122 7.065 1.766 8.410 0.3955 0.0375 -0.7011 + 8368TIP3 H147123 7.058 1.861 8.412 0.8245 0.0777 -0.8294 + 8368TIP3 H247124 6.980 1.735 8.381 0.0627 0.3516 -0.0771 + 8369TIP3 OH247125 6.492 4.821 9.542 0.6894 0.4678 0.1028 + 8369TIP3 H147126 6.468 4.732 9.567 -1.1261 1.2444 1.3592 + 8369TIP3 H247127 6.548 4.810 9.465 -1.4373 -1.6993 -1.2865 + 8370TIP3 OH247128 5.635 4.057 8.530 -0.0497 0.2639 0.4033 + 8370TIP3 H147129 5.660 4.019 8.614 -1.0590 1.0393 1.0730 + 8370TIP3 H247130 5.687 4.009 8.465 -1.2109 -2.2223 1.1994 + 8371TIP3 OH247131 1.206 6.870 9.224 -0.2758 -0.2475 -0.4682 + 8371TIP3 H147132 1.212 6.851 9.131 -0.0959 -0.0001 -0.5079 + 8371TIP3 H247133 1.112 6.879 9.241 -0.5814 -3.2364 -0.0306 + 8372TIP3 OH247134 0.547 2.446 0.527 0.3666 -0.0488 0.2164 + 8372TIP3 H147135 0.514 2.465 0.616 0.4142 0.6423 0.0981 + 8372TIP3 H247136 0.517 2.357 0.509 -0.9628 0.3431 0.3383 + 8373TIP3 OH247137 5.608 5.666 2.641 -0.0411 -0.0314 1.1554 + 8373TIP3 H147138 5.542 5.734 2.652 0.3396 0.3071 1.4054 + 8373TIP3 H247139 5.620 5.629 2.728 -0.9126 -1.0641 0.8522 + 8374TIP3 OH247140 5.144 2.904 9.855 -0.2224 -0.0576 0.0814 + 8374TIP3 H147141 5.137 2.843 9.782 -0.8769 0.5434 -0.3731 + 8374TIP3 H247142 5.084 2.868 9.921 0.2725 -0.5309 0.2823 + 8375TIP3 OH247143 6.122 0.043 8.027 0.0618 -0.6165 -0.0556 + 8375TIP3 H147144 6.179 0.110 7.989 -0.9734 0.4081 0.1424 + 8375TIP3 H247145 6.059 0.092 8.079 -1.3975 -1.6544 -0.7725 + 8376TIP3 OH247146 1.584 3.674 2.018 -0.1765 -0.0998 0.2256 + 8376TIP3 H147147 1.596 3.734 2.092 -0.7399 -0.2727 0.4593 + 8376TIP3 H247148 1.572 3.588 2.059 0.3696 -0.3357 -0.0989 + 8377TIP3 OH247149 1.430 1.360 7.983 0.0678 -0.6673 -0.1895 + 8377TIP3 H147150 1.496 1.291 7.981 -0.1518 -0.8723 -0.4763 + 8377TIP3 H247151 1.468 1.431 7.930 -0.7469 -1.5353 -2.0156 + 8378TIP3 OH247152 7.571 2.680 1.370 -0.5017 -0.7673 0.4365 + 8378TIP3 H147153 7.513 2.752 1.343 -0.9197 -0.8629 1.0602 + 8378TIP3 H247154 7.512 2.617 1.412 0.0849 -0.7873 1.2362 + 8379TIP3 OH247155 7.018 0.071 3.122 -0.2362 0.4168 -0.0200 + 8379TIP3 H147156 7.072 0.136 3.166 0.0282 0.6507 -0.6685 + 8379TIP3 H247157 6.930 0.110 3.120 -0.5500 -0.1795 1.4718 + 8380TIP3 OH247158 6.882 0.297 1.440 -0.2051 0.2992 0.3184 + 8380TIP3 H147159 6.788 0.280 1.448 -0.4104 1.4894 0.6508 + 8380TIP3 H247160 6.919 0.267 1.523 -0.6980 2.2328 1.2904 + 8381TIP3 OH247161 0.420 3.220 1.745 -0.3949 -0.1980 0.0469 + 8381TIP3 H147162 0.346 3.212 1.805 -2.7773 1.9633 -2.3058 + 8381TIP3 H247163 0.431 3.131 1.709 -1.4948 -0.6761 0.8363 + 8382TIP3 OH247164 4.099 4.278 9.865 0.0227 0.3915 0.1915 + 8382TIP3 H147165 4.100 4.325 9.782 -2.5037 1.4552 0.6854 + 8382TIP3 H247166 4.016 4.231 9.865 1.2844 -2.0473 0.8804 + 8383TIP3 OH247167 0.109 0.765 3.127 0.3772 0.7830 -0.0424 + 8383TIP3 H147168 0.176 0.825 3.160 2.2652 -0.3642 -1.5218 + 8383TIP3 H247169 0.059 0.818 3.064 0.9685 1.2508 -0.1337 + 8384TIP3 OH247170 0.060 2.260 7.528 0.2772 -0.6841 0.0823 + 8384TIP3 H147171 -0.027 2.228 7.550 -0.0757 -1.0907 -1.7962 + 8384TIP3 H247172 0.061 2.267 7.433 1.5689 1.4583 0.1837 + 8385TIP3 OH247173 6.683 6.321 2.406 0.7046 -0.3701 0.3324 + 8385TIP3 H147174 6.680 6.225 2.402 -0.1306 -0.3276 -0.3808 + 8385TIP3 H247175 6.691 6.348 2.315 -0.6543 0.2619 0.3694 + 8386TIP3 OH247176 0.551 1.128 1.870 -0.0808 0.5565 -0.2128 + 8386TIP3 H147177 0.512 1.212 1.846 -0.1534 0.4876 -0.3380 + 8386TIP3 H247178 0.645 1.143 1.859 -0.1583 0.2580 -1.4444 + 8387TIP3 OH247179 1.479 6.084 8.421 -0.2685 0.2196 -0.2969 + 8387TIP3 H147180 1.538 6.097 8.346 -1.2741 0.3350 -1.0862 + 8387TIP3 H247181 1.430 6.166 8.427 -0.9062 -0.1637 -0.1596 + 8388TIP3 OH247182 3.581 0.971 0.223 -0.1772 -0.0877 -0.1902 + 8388TIP3 H147183 3.535 0.946 0.143 -1.2867 -0.1326 0.4431 + 8388TIP3 H247184 3.611 1.061 0.206 -1.1553 0.2266 -0.3599 + 8389TIP3 OH247185 6.075 4.480 7.879 0.3154 -0.0026 -0.0319 + 8389TIP3 H147186 6.083 4.574 7.865 -0.1321 0.4734 2.4839 + 8389TIP3 H247187 5.988 4.458 7.846 0.0775 0.6379 0.1620 + 8390TIP3 OH247188 4.871 5.898 0.209 -0.1270 0.5793 -0.2404 + 8390TIP3 H147189 4.789 5.924 0.251 -0.5095 -0.9647 0.0268 + 8390TIP3 H247190 4.916 5.980 0.192 -1.1084 1.3854 0.8825 + 8391TIP3 OH247191 1.065 2.786 0.714 -0.1406 -0.0579 0.3376 + 8391TIP3 H147192 1.002 2.852 0.742 -3.3044 -1.6899 -2.2019 + 8391TIP3 H247193 1.065 2.721 0.784 -1.0086 0.1544 0.5404 + 8392TIP3 OH247194 0.031 3.286 7.630 -0.1484 -0.0412 0.1814 + 8392TIP3 H147195 0.058 3.204 7.671 -1.1483 0.4967 1.9985 + 8392TIP3 H247196 0.112 3.321 7.592 1.1766 0.0578 2.8517 + 8393TIP3 OH247197 0.521 0.784 0.138 -0.6741 0.4532 -0.2034 + 8393TIP3 H147198 0.479 0.789 0.224 -2.7689 0.2171 -1.1483 + 8393TIP3 H247199 0.614 0.799 0.155 -1.0732 0.6156 2.0611 + 8394TIP3 OH247200 5.670 3.732 9.979 -0.1518 0.1322 0.0162 + 8394TIP3 H147201 5.719 3.730 10.061 2.9344 0.5165 -1.6488 + 8394TIP3 H247202 5.650 3.641 9.960 3.5050 -0.6242 -1.0428 + 8395TIP3 OH247203 3.982 4.206 0.221 -0.5427 0.4062 0.1000 + 8395TIP3 H147204 3.945 4.234 0.137 -0.8750 0.0213 0.1160 + 8395TIP3 H247205 4.051 4.270 0.239 -0.3707 0.4045 -0.5382 + 8396TIP3 OH247206 3.760 5.100 8.355 0.4595 -0.5475 -0.0779 + 8396TIP3 H147207 3.703 5.047 8.299 2.5776 -2.6982 -0.3399 + 8396TIP3 H247208 3.828 5.133 8.296 -0.8982 2.8143 0.0251 + 8397TIP3 OH247209 3.792 6.259 0.859 -0.3065 -0.6280 -1.0429 + 8397TIP3 H147210 3.823 6.266 0.768 0.0555 1.7910 -0.8071 + 8397TIP3 H247211 3.841 6.326 0.906 -1.3886 -0.9957 0.6944 + 8398TIP3 OH247212 6.940 7.428 9.130 0.1932 -0.2732 0.2639 + 8398TIP3 H147213 6.982 7.482 9.063 -2.2866 -0.5533 -1.6175 + 8398TIP3 H247214 6.866 7.480 9.160 -0.0686 -1.1256 1.1455 + 8399TIP3 OH247215 5.068 5.770 7.964 -0.0105 -0.2257 0.4031 + 8399TIP3 H147216 5.015 5.842 7.999 -0.8733 0.0226 -1.2982 + 8399TIP3 H247217 5.013 5.731 7.896 1.6840 -0.4693 -0.9008 + 8400TIP3 OH247218 2.480 5.309 2.427 0.3262 0.0711 -0.0227 + 8400TIP3 H147219 2.512 5.237 2.482 -1.7913 0.2587 1.5886 + 8400TIP3 H247220 2.508 5.388 2.473 -0.4347 0.2433 0.1473 + 8401TIP3 OH247221 2.685 6.370 0.956 -0.4662 -0.4299 -0.6210 + 8401TIP3 H147222 2.764 6.317 0.955 -0.1693 -0.1606 2.1750 + 8401TIP3 H247223 2.700 6.438 0.890 1.3665 -0.7501 -0.5699 + 8402TIP3 OH247224 7.493 2.946 7.484 -0.0365 -0.3398 0.5538 + 8402TIP3 H147225 7.413 2.998 7.484 -0.9668 -1.6284 2.3564 + 8402TIP3 H247226 7.515 2.934 7.392 -1.5449 0.5964 0.0408 + 8403TIP3 OH247227 4.240 5.448 1.956 -0.4998 0.3880 -0.3083 + 8403TIP3 H147228 4.202 5.487 2.035 -1.1734 -0.2986 -0.2795 + 8403TIP3 H247229 4.334 5.459 1.967 -0.5640 -0.0095 0.7668 + 8404TIP3 OH247230 3.660 3.905 6.401 0.3714 -0.1458 -0.0549 + 8404TIP3 H147231 3.626 3.903 6.312 0.9454 -3.0383 -0.3093 + 8404TIP3 H247232 3.599 3.851 6.452 1.2384 -0.3533 0.8082 + 8405TIP3 OH247233 3.141 4.629 2.000 -0.3329 -0.1963 0.1103 + 8405TIP3 H147234 3.052 4.662 1.985 0.5311 2.1153 -0.3288 + 8405TIP3 H247235 3.138 4.591 2.088 -1.8056 -0.4008 -0.0052 + 8406TIP3 OH247236 2.554 0.534 7.952 0.9062 0.1439 0.0844 + 8406TIP3 H147237 2.472 0.553 7.998 0.4945 1.1967 -1.0388 + 8406TIP3 H247238 2.622 0.575 8.006 0.4791 0.9601 0.0110 + 8407TIP3 OH247239 0.447 7.409 0.078 -0.0787 -0.2227 -0.0241 + 8407TIP3 H147240 0.521 7.463 0.108 0.3091 -1.9083 2.3605 + 8407TIP3 H247241 0.478 7.371 -0.004 -0.3704 3.0433 -1.7884 + 8408TIP3 OH247242 3.258 6.268 7.545 -0.2954 -0.0448 0.2573 + 8408TIP3 H147243 3.344 6.301 7.521 -0.8168 -0.2056 -2.1003 + 8408TIP3 H247244 3.274 6.178 7.573 0.2211 -0.3884 -1.0752 + 8409TIP3 OH247245 4.679 2.302 8.001 0.2622 1.0219 -0.2971 + 8409TIP3 H147246 4.774 2.289 7.996 0.1796 0.7480 -1.2265 + 8409TIP3 H247247 4.666 2.392 7.971 0.2489 1.1676 0.1334 + 8410TIP3 OH247248 1.104 5.516 0.459 -0.7178 0.1656 -0.3340 + 8410TIP3 H147249 1.117 5.542 0.368 -0.5895 1.8090 0.1088 + 8410TIP3 H247250 1.119 5.422 0.461 0.7647 0.3505 -1.7405 + 8411TIP3 OH247251 6.918 4.075 7.805 0.0125 -0.1925 0.2557 + 8411TIP3 H147252 6.873 4.138 7.860 0.7435 0.5029 0.0906 + 8411TIP3 H247253 6.943 4.004 7.864 1.5032 0.9142 1.0390 + 8412TIP3 OH247254 2.195 5.397 2.514 0.2886 -0.5567 -0.4006 + 8412TIP3 H147255 2.251 5.448 2.572 0.1679 -2.2902 1.3551 + 8412TIP3 H247256 2.255 5.345 2.461 0.3793 -0.8227 -0.0389 + 8413TIP3 OH247257 7.504 7.273 2.586 0.3039 -0.2574 0.2948 + 8413TIP3 H147258 7.415 7.240 2.598 -0.4493 1.0208 -1.3250 + 8413TIP3 H247259 7.502 7.361 2.625 0.5613 0.1397 -0.5484 + 8414TIP3 OH247260 5.278 2.325 7.832 0.3634 0.3776 -0.0676 + 8414TIP3 H147261 5.301 2.286 7.747 0.6746 1.2117 -0.3781 + 8414TIP3 H247262 5.283 2.419 7.817 -1.3263 0.5690 0.4079 + 8415TIP3 OH247263 1.343 4.529 2.622 0.1019 0.1858 0.1815 + 8415TIP3 H147264 1.323 4.516 2.715 1.1580 0.9130 0.5235 + 8415TIP3 H247265 1.257 4.539 2.581 -0.3497 0.6988 1.2026 + 8416TIP3 OH247266 6.275 4.939 2.143 0.2765 0.1453 -0.0606 + 8416TIP3 H147267 6.338 4.874 2.173 -0.2942 -1.0324 -1.3327 + 8416TIP3 H247268 6.328 5.015 2.118 0.9355 0.2716 1.5536 + 8417TIP3 OH247269 0.578 7.362 0.477 0.0388 -0.2972 -0.4411 + 8417TIP3 H147270 0.650 7.340 0.536 -0.3706 -0.0891 0.1431 + 8417TIP3 H247271 0.596 7.453 0.451 0.3798 -0.4871 -0.8753 + 8418TIP3 OH247272 0.124 4.165 7.109 0.4270 -0.1102 1.0696 + 8418TIP3 H147273 0.189 4.105 7.072 -0.1411 -0.3489 0.4364 + 8418TIP3 H247274 0.149 4.173 7.201 -0.6936 -2.9911 1.7126 + 8419TIP3 OH247275 3.850 5.076 1.993 0.5887 0.0297 -0.2817 + 8419TIP3 H147276 3.904 5.098 1.918 0.4125 -2.0151 -1.0622 + 8419TIP3 H247277 3.908 5.030 2.053 0.4744 0.7422 0.4077 + 8420TIP3 OH247278 0.899 4.137 9.702 -0.4410 0.5359 -0.0483 + 8420TIP3 H147279 0.946 4.056 9.683 1.2356 1.3072 0.6867 + 8420TIP3 H247280 0.879 4.173 9.615 -0.3695 -0.1679 -0.3712 + 8421TIP3 OH247281 7.538 4.785 1.102 -0.6015 -0.2536 0.3518 + 8421TIP3 H147282 7.540 4.759 1.194 -1.2454 -0.2878 0.3646 + 8421TIP3 H247283 7.601 4.727 1.059 1.0021 0.9261 1.0461 + 8422TIP3 OH247284 7.236 5.000 0.707 0.3607 0.0718 -0.0391 + 8422TIP3 H147285 7.287 5.077 0.682 2.5329 -1.3752 -0.3109 + 8422TIP3 H247286 7.295 4.949 0.763 -0.7741 -1.7150 -0.3869 + 8423TIP3 OH247287 1.954 1.879 8.103 0.1444 0.2213 -0.2841 + 8423TIP3 H147288 1.991 1.844 8.022 -0.5927 1.0179 -0.9938 + 8423TIP3 H247289 1.859 1.873 8.091 0.0146 1.0894 0.1647 + 8424TIP3 OH247290 4.995 0.481 8.957 0.2976 0.1556 -0.5468 + 8424TIP3 H147291 4.935 0.485 9.032 1.2184 0.2367 0.2115 + 8424TIP3 H247292 4.972 0.400 8.912 0.5884 -0.5692 0.5847 + 8425TIP3 OH247293 5.045 2.638 0.460 -0.0186 0.2622 -0.3575 + 8425TIP3 H147294 5.128 2.634 0.412 0.7959 1.2237 0.9185 + 8425TIP3 H247295 5.066 2.606 0.547 -1.4324 -1.2172 -0.5119 + 8426TIP3 OH247296 5.471 7.340 2.365 -0.2310 0.5465 -0.0464 + 8426TIP3 H147297 5.410 7.356 2.437 0.0603 2.5027 -0.1736 + 8426TIP3 H247298 5.456 7.414 2.305 1.3630 0.3788 -0.6925 + 8427TIP3 OH247299 4.857 6.970 8.702 0.0465 -0.0132 0.0170 + 8427TIP3 H147300 4.890 7.045 8.652 -1.2266 -0.5317 -1.7026 + 8427TIP3 H247301 4.853 7.002 8.792 2.2988 1.0063 -0.1574 + 8428TIP3 OH247302 4.266 2.557 9.954 -0.5121 -0.3123 -0.1623 + 8428TIP3 H147303 4.291 2.545 10.045 -1.2253 -1.9993 -0.1540 + 8428TIP3 H247304 4.347 2.540 9.905 0.0561 1.3219 0.1510 + 8429TIP3 OH247305 4.419 0.770 7.942 0.0526 -0.5575 0.0910 + 8429TIP3 H147306 4.400 0.847 7.888 2.6242 1.0754 1.3254 + 8429TIP3 H247307 4.378 0.698 7.896 -2.2211 1.4729 -1.3041 + 8430TIP3 OH247308 4.083 3.735 8.643 0.5746 0.2940 -0.2055 + 8430TIP3 H147309 4.154 3.700 8.698 0.2559 1.1056 0.7537 + 8430TIP3 H247310 4.128 3.784 8.574 0.9875 -0.9071 -0.8186 + 8431TIP3 OH247311 3.595 0.508 1.071 -0.3103 0.2370 -0.2642 + 8431TIP3 H147312 3.548 0.526 1.152 0.5111 1.9579 -0.1205 + 8431TIP3 H247313 3.650 0.585 1.058 2.3861 -1.5795 -0.4805 + 8432TIP3 OH247314 5.028 1.972 9.143 -0.2202 -0.2686 0.0412 + 8432TIP3 H147315 4.953 1.973 9.084 1.0066 -4.6541 -2.0268 + 8432TIP3 H247316 5.076 2.052 9.123 -1.6451 0.0532 -2.4656 + 8433TIP3 OH247317 4.083 3.465 0.665 0.0046 0.2765 -0.0527 + 8433TIP3 H147318 4.044 3.384 0.632 0.6483 -0.2912 0.5569 + 8433TIP3 H247319 4.130 3.501 0.590 -1.1137 0.6282 -0.6157 + 8434TIP3 OH247320 0.075 3.953 8.872 -0.5639 0.3503 0.1491 + 8434TIP3 H147321 0.080 3.962 8.967 0.2023 1.9056 -0.0155 + 8434TIP3 H247322 0.156 3.907 8.847 -0.8391 -0.1981 0.2511 + 8435TIP3 OH247323 0.238 0.578 9.851 -0.4090 -0.1911 -0.0660 + 8435TIP3 H147324 0.186 0.581 9.931 0.6610 -0.1119 0.6422 + 8435TIP3 H247325 0.313 0.635 9.869 -0.0463 -0.3389 -1.0485 + 8436TIP3 OH247326 6.908 4.763 8.197 0.3164 0.1974 0.0004 + 8436TIP3 H147327 6.832 4.755 8.138 -0.5435 1.1175 0.9273 + 8436TIP3 H247328 6.898 4.690 8.259 -1.0038 1.4491 1.3593 + 8437TIP3 OH247329 6.260 3.717 2.623 0.1240 0.4444 -0.3659 + 8437TIP3 H147330 6.201 3.673 2.684 -1.0291 0.5570 -1.3648 + 8437TIP3 H247331 6.215 3.798 2.599 -0.2335 -0.3296 -2.5771 + 8438TIP3 OH247332 0.400 5.688 9.774 -0.5659 -0.0372 -0.1459 + 8438TIP3 H147333 0.382 5.649 9.688 0.8742 -0.5421 -0.2585 + 8438TIP3 H247334 0.340 5.643 9.833 -0.1195 -1.2297 -0.5599 + 8439TIP3 OH247335 5.611 4.558 8.683 -0.0867 -0.2360 0.0171 + 8439TIP3 H147336 5.693 4.570 8.634 -0.4263 -1.2461 -0.8308 + 8439TIP3 H247337 5.628 4.483 8.740 0.0253 0.4159 0.8598 + 8440TIP3 OH247338 6.693 0.718 6.705 0.2328 0.4335 -0.1921 + 8440TIP3 H147339 6.748 0.670 6.643 -0.5815 2.2186 -2.4148 + 8440TIP3 H247340 6.746 0.793 6.731 1.3083 -1.1951 2.9011 + 8441TIP3 OH247341 5.993 5.376 1.408 -0.3109 -0.0779 -0.0365 + 8441TIP3 H147342 5.978 5.282 1.420 0.7655 -0.0480 2.0903 + 8441TIP3 H247343 6.071 5.395 1.460 -0.5287 2.0108 -0.3664 + 8442TIP3 OH247344 6.088 0.585 7.735 0.4261 -0.3677 0.1971 + 8442TIP3 H147345 6.063 0.508 7.684 0.4508 -0.7425 0.7354 + 8442TIP3 H247346 6.012 0.604 7.789 1.5671 -2.1863 2.6497 + 8443TIP3 OH247347 1.220 4.919 8.546 0.0921 0.1970 -0.1614 + 8443TIP3 H147348 1.204 4.850 8.610 -2.4352 2.1542 1.5223 + 8443TIP3 H247349 1.198 4.880 8.462 -0.8343 -1.1670 0.6879 + 8444TIP3 OH247350 6.550 1.545 8.999 0.2384 0.0175 0.4411 + 8444TIP3 H147351 6.577 1.456 8.978 1.1641 0.6564 -1.2412 + 8444TIP3 H247352 6.615 1.601 8.958 0.5393 1.4916 2.7351 + 8445TIP3 OH247353 4.910 7.520 0.379 -0.2032 0.1385 0.3221 + 8445TIP3 H147354 5.000 7.552 0.387 -0.0202 -0.6104 1.3458 + 8445TIP3 H247355 4.907 7.440 0.432 -1.0156 -0.8102 -1.0818 + 8446TIP3 OH247356 0.970 6.598 7.632 -0.3547 -0.4208 0.8787 + 8446TIP3 H147357 1.026 6.555 7.698 -0.9716 -0.8202 1.1541 + 8446TIP3 H247358 0.891 6.543 7.629 -0.9910 0.4785 0.9390 + 8447TIP3 OH247359 2.497 7.322 0.650 0.1124 0.1932 0.7514 + 8447TIP3 H147360 2.404 7.343 0.656 -0.2798 -1.0348 -0.4167 + 8447TIP3 H247361 2.499 7.227 0.644 1.4014 0.2431 0.1136 + 8448TIP3 OH247362 3.340 4.242 8.675 0.5877 -0.0384 0.9305 + 8448TIP3 H147363 3.384 4.158 8.661 1.0285 0.0947 1.4837 + 8448TIP3 H247364 3.410 4.304 8.690 0.2311 0.2689 1.3509 + 8449TIP3 OH247365 4.439 3.173 0.475 -0.3454 -1.0682 -0.4984 + 8449TIP3 H147366 4.479 3.207 0.395 -1.5365 -0.2429 -0.7716 + 8449TIP3 H247367 4.377 3.106 0.445 -0.5756 -0.9738 -0.2438 + 8450TIP3 OH247368 5.843 1.636 0.742 -0.0702 -0.1166 0.5654 + 8450TIP3 H147369 5.842 1.564 0.680 0.9823 0.5983 -0.3097 + 8450TIP3 H247370 5.750 1.658 0.754 -0.3311 -0.7944 -0.1196 + 8451TIP3 OH247371 1.576 0.689 9.953 0.0422 0.4516 -0.3186 + 8451TIP3 H147372 1.620 0.742 10.020 -0.7504 -0.4905 0.9892 + 8451TIP3 H247373 1.591 0.736 9.871 0.6337 1.8853 0.5857 + 8452TIP3 OH247374 5.549 6.517 7.846 0.1375 0.1406 0.4667 + 8452TIP3 H147375 5.502 6.596 7.819 -1.2691 -0.5863 0.6953 + 8452TIP3 H247376 5.633 6.522 7.800 -0.1860 1.4288 -0.0292 + 8453TIP3 OH247377 3.953 5.822 1.587 0.2524 -0.0262 0.0260 + 8453TIP3 H147378 3.962 5.776 1.503 0.9313 -1.1662 0.6928 + 8453TIP3 H247379 3.954 5.752 1.652 -1.5316 0.7292 0.9334 + 8454TIP3 OH247380 0.399 2.617 3.297 0.0027 0.2212 0.1445 + 8454TIP3 H147381 0.309 2.586 3.307 0.0484 0.7431 3.0303 + 8454TIP3 H247382 0.393 2.711 3.314 0.9511 0.4456 -0.7118 + 8455TIP3 OH247383 0.642 6.851 0.546 -0.0522 0.1794 -0.0100 + 8455TIP3 H147384 0.648 6.902 0.465 -0.2443 0.2050 -0.0077 + 8455TIP3 H247385 0.660 6.761 0.518 1.2943 0.3759 0.1446 + 8456TIP3 OH247386 2.861 2.679 8.683 0.6659 -0.4108 -0.3875 + 8456TIP3 H147387 2.797 2.627 8.635 -0.8080 0.3336 0.7042 + 8456TIP3 H247388 2.945 2.656 8.644 -0.4122 -0.1420 -3.0427 + 8457TIP3 OH247389 7.337 4.698 0.051 0.5033 0.7079 -0.2856 + 8457TIP3 H147390 7.272 4.724 -0.014 0.8610 1.1170 -0.4873 + 8457TIP3 H247391 7.400 4.771 0.052 -0.7053 1.8260 2.1584 + 8458TIP3 OH247392 7.515 2.610 8.960 -0.1906 0.0096 0.1236 + 8458TIP3 H147393 7.455 2.564 8.901 0.9743 -0.1962 -0.9358 + 8458TIP3 H247394 7.586 2.548 8.976 0.7101 0.9210 -0.2093 + 8459TIP3 OH247395 1.045 0.580 9.556 0.6030 0.1024 0.1480 + 8459TIP3 H147396 1.107 0.609 9.623 -0.3827 1.9645 0.3088 + 8459TIP3 H247397 0.999 0.506 9.596 0.1713 1.0619 1.4723 + 8460TIP3 OH247398 0.935 3.005 8.489 0.2213 -0.0638 0.2398 + 8460TIP3 H147399 0.980 3.060 8.425 1.8715 0.5637 1.8724 + 8460TIP3 H247400 0.913 2.925 8.441 3.2346 -0.4634 -0.6439 + 8461TIP3 OH247401 4.605 4.450 9.305 0.2863 -0.0163 0.2623 + 8461TIP3 H147402 4.582 4.513 9.374 0.8537 -1.3512 1.7340 + 8461TIP3 H247403 4.521 4.423 9.269 0.0285 1.4580 -0.3139 + 8462TIP3 OH247404 3.100 3.525 6.466 -0.0099 -0.4599 0.9460 + 8462TIP3 H147405 3.030 3.589 6.452 0.0688 -0.4887 0.3873 + 8462TIP3 H247406 3.079 3.486 6.551 -1.5167 -1.4810 0.1675 + 8463TIP3 OH247407 6.286 1.057 1.757 -0.1651 -0.0261 -0.0101 + 8463TIP3 H147408 6.264 0.965 1.740 0.2280 0.0463 -0.9661 + 8463TIP3 H247409 6.210 1.106 1.724 0.6853 0.1275 -1.8114 + 8464TIP3 OH247410 3.023 5.106 0.850 0.5265 -0.3709 -0.0570 + 8464TIP3 H147411 3.115 5.095 0.873 -0.4020 -2.0587 3.5184 + 8464TIP3 H247412 2.994 5.182 0.901 0.1042 0.8965 -2.0562 + 8465TIP3 OH247413 3.185 5.356 8.865 0.2190 0.3317 -0.4548 + 8465TIP3 H147414 3.258 5.393 8.915 -1.9903 1.4850 2.2327 + 8465TIP3 H247415 3.120 5.426 8.863 -1.4885 -1.2004 -1.1962 + 8466TIP3 OH247416 1.954 6.574 9.510 -0.1623 -0.3789 -0.1550 + 8466TIP3 H147417 2.002 6.652 9.539 0.8495 -0.2984 -1.8781 + 8466TIP3 H247418 2.016 6.502 9.522 0.4538 -0.2872 -2.2966 + 8467TIP3 OH247419 4.063 1.219 0.536 -0.5852 -0.1060 -0.4946 + 8467TIP3 H147420 3.978 1.224 0.492 -1.3457 -2.0917 0.6317 + 8467TIP3 H247421 4.126 1.212 0.465 -1.6624 -1.9513 -1.3480 + 8468TIP3 OH247422 1.899 6.768 8.292 -0.0640 0.0677 0.1307 + 8468TIP3 H147423 1.971 6.803 8.239 0.4668 0.6224 1.1847 + 8468TIP3 H247424 1.932 6.772 8.382 -1.3976 0.2671 0.6288 + 8469TIP3 OH247425 5.023 4.746 1.605 -0.1210 -0.3556 -0.4997 + 8469TIP3 H147426 4.965 4.780 1.674 -0.6893 -0.2621 -1.0232 + 8469TIP3 H247427 5.046 4.658 1.635 4.0683 1.3980 2.6301 + 8470TIP3 OH247428 4.288 7.293 7.383 0.1697 -0.4510 -0.1547 + 8470TIP3 H147429 4.324 7.236 7.315 0.9248 0.4514 -0.5457 + 8470TIP3 H247430 4.229 7.352 7.335 -0.1871 -0.5598 0.1524 + 8471TIP3 OH247431 4.882 1.685 8.748 -0.0394 -0.5477 -0.4509 + 8471TIP3 H147432 4.815 1.674 8.681 1.6833 1.3615 -2.6776 + 8471TIP3 H247433 4.883 1.779 8.764 -0.2029 -0.9289 2.1506 + 8472TIP3 OH247434 0.346 3.513 9.941 -0.6504 0.0116 0.3161 + 8472TIP3 H147435 0.360 3.548 9.853 0.3418 1.4370 1.0014 + 8472TIP3 H247436 0.254 3.488 9.943 -0.2313 -2.0351 -1.7721 + 8473TIP3 OH247437 5.593 1.070 2.436 0.1571 0.1529 -0.0593 + 8473TIP3 H147438 5.519 1.046 2.491 -0.5464 0.2015 -0.9667 + 8473TIP3 H247439 5.649 1.123 2.493 -1.7968 2.3665 -0.0558 + 8474TIP3 OH247440 0.921 6.139 1.462 0.1022 0.4137 0.3003 + 8474TIP3 H147441 0.926 6.087 1.382 -1.1794 0.0297 0.4569 + 8474TIP3 H247442 0.962 6.084 1.529 0.0612 0.2238 0.1696 + 8475TIP3 OH247443 4.467 5.992 1.211 0.7041 -0.3088 -0.3972 + 8475TIP3 H147444 4.444 6.046 1.136 -1.4949 0.5670 0.8017 + 8475TIP3 H247445 4.521 6.048 1.266 0.6022 -0.2224 -0.3833 + 8476TIP3 OH247446 7.078 7.544 8.927 0.8036 0.3093 0.1874 + 8476TIP3 H147447 7.101 7.457 8.894 -2.2873 -0.4528 -0.2551 + 8476TIP3 H247448 7.106 7.604 8.857 2.0756 -0.3943 0.0668 + 8477TIP3 OH247449 1.610 4.445 8.390 -0.6276 0.3908 0.1630 + 8477TIP3 H147450 1.553 4.521 8.378 -0.9621 0.1194 -0.0012 + 8477TIP3 H247451 1.575 4.402 8.468 0.2960 1.0483 0.9565 + 8478TIP3 OH247452 7.355 2.749 2.051 0.1048 0.5072 -0.5648 + 8478TIP3 H147453 7.416 2.716 2.117 -1.1442 1.1638 0.9937 + 8478TIP3 H247454 7.393 2.831 2.021 0.1395 0.7758 0.2001 + 8479TIP3 OH247455 7.132 1.027 0.288 0.1457 0.2469 0.0061 + 8479TIP3 H147456 7.068 1.097 0.297 0.2834 0.3035 0.5751 + 8479TIP3 H247457 7.186 1.034 0.367 0.0788 -0.5823 0.1281 + 8480TIP3 OH247458 4.314 3.478 0.850 -0.2165 0.5599 -0.0033 + 8480TIP3 H147459 4.263 3.487 0.770 0.4077 -2.3047 -0.8197 + 8480TIP3 H247460 4.400 3.449 0.821 0.1520 -0.1542 1.6754 + 8481TIP3 OH247461 2.368 3.906 0.623 0.3112 0.1799 -0.5469 + 8481TIP3 H147462 2.415 3.968 0.566 0.1646 -0.2338 -1.1324 + 8481TIP3 H247463 2.313 3.856 0.562 -0.8655 0.6318 0.1133 + 8482TIP3 OH247464 5.186 3.232 9.617 -0.3900 -0.4510 0.1858 + 8482TIP3 H147465 5.247 3.165 9.588 0.3041 0.3443 -0.2249 + 8482TIP3 H247466 5.240 3.294 9.666 -0.3416 1.5906 -2.2749 + 8483TIP3 OH247467 4.212 1.038 8.548 -0.6439 -0.5876 -0.4091 + 8483TIP3 H147468 4.120 1.022 8.527 -0.9388 1.8979 -1.4519 + 8483TIP3 H247469 4.224 1.132 8.531 1.7435 -0.5361 1.0543 + 8484TIP3 OH247470 4.578 1.019 8.811 0.5337 0.0749 0.0530 + 8484TIP3 H147471 4.593 1.103 8.769 1.2796 0.7093 1.5194 + 8484TIP3 H247472 4.508 1.036 8.874 0.0564 -0.6376 -0.2670 + 8485TIP3 OH247473 1.146 7.007 7.811 0.0049 -0.2807 0.0832 + 8485TIP3 H147474 1.168 6.988 7.719 1.4972 -1.1332 0.5862 + 8485TIP3 H247475 1.139 7.102 7.815 -0.2696 -0.2448 -0.9494 + 8486TIP3 OH247476 3.092 1.860 2.008 -0.1305 0.4275 0.2109 + 8486TIP3 H147477 3.102 1.772 1.971 2.6698 0.7160 0.0360 + 8486TIP3 H247478 3.105 1.847 2.102 2.2072 0.8129 -0.0043 + 8487TIP3 OH247479 0.818 7.454 1.866 -0.3792 -0.0095 -0.1155 + 8487TIP3 H147480 0.873 7.532 1.865 -1.2981 0.6618 -1.2362 + 8487TIP3 H247481 0.835 7.411 1.783 0.7548 -1.5203 0.8318 + 8488TIP3 OH247482 6.328 6.148 7.272 0.0764 0.3426 0.0437 + 8488TIP3 H147483 6.363 6.188 7.352 -0.1435 1.8152 -0.5810 + 8488TIP3 H247484 6.405 6.106 7.232 0.2062 -0.3349 0.9624 + 8489TIP3 OH247485 6.434 2.859 0.130 0.1044 0.1852 -0.8941 + 8489TIP3 H147486 6.465 2.944 0.160 -1.3731 0.6768 -0.7176 + 8489TIP3 H247487 6.490 2.839 0.054 1.6991 0.4111 0.1586 + 8490TIP3 OH247488 6.697 7.347 0.129 -0.7442 1.0936 -0.2844 + 8490TIP3 H147489 6.719 7.259 0.099 -1.0837 -0.5796 3.7970 + 8490TIP3 H247490 6.778 7.397 0.121 -0.0295 -0.1339 -0.8917 + 8491TIP3 OH247491 1.930 2.064 0.340 0.2574 0.4130 0.2370 + 8491TIP3 H147492 1.937 2.157 0.316 0.7476 0.5458 0.8921 + 8491TIP3 H247493 1.945 2.062 0.434 -1.3340 -0.1513 0.5222 + 8492TIP3 OH247494 6.863 5.180 9.094 -0.2202 -0.0675 -0.2722 + 8492TIP3 H147495 6.881 5.099 9.046 0.9408 1.1270 -1.9647 + 8492TIP3 H247496 6.851 5.247 9.026 -1.0060 1.2413 1.0756 + 8493TIP3 OH247497 0.319 4.441 9.107 -0.1968 -0.3204 0.4764 + 8493TIP3 H147498 0.406 4.400 9.104 -0.6901 -1.3848 0.4339 + 8493TIP3 H247499 0.271 4.391 9.173 -0.5429 0.7532 1.0649 + 8494TIP3 OH247500 3.717 2.443 0.494 0.2839 0.2346 -0.6223 + 8494TIP3 H147501 3.740 2.374 0.556 0.7747 -0.4758 -1.5792 + 8494TIP3 H247502 3.754 2.414 0.411 0.7244 1.7809 -0.9911 + 8495TIP3 OH247503 4.696 2.504 0.547 0.3376 -0.2472 0.0524 + 8495TIP3 H147504 4.659 2.528 0.632 -1.6390 0.0829 -0.8594 + 8495TIP3 H247505 4.669 2.414 0.534 -1.1208 0.3224 -1.0898 + 8496TIP3 OH247506 1.016 5.277 7.954 0.1477 -0.2223 -0.2812 + 8496TIP3 H147507 0.989 5.219 7.883 1.2642 -2.2994 0.8980 + 8496TIP3 H247508 1.106 5.252 7.972 -0.8472 -1.7053 3.6014 + 8497TIP3 OH247509 5.168 6.280 0.778 0.0473 0.3454 -0.2425 + 8497TIP3 H147510 5.153 6.228 0.699 -0.5620 -0.2604 0.2582 + 8497TIP3 H247511 5.135 6.225 0.850 -1.4706 1.7901 0.2308 + 8498TIP3 OH247512 7.198 7.125 1.427 -0.2842 -0.6002 0.3945 + 8498TIP3 H147513 7.163 7.043 1.462 -1.5308 0.4871 1.8292 + 8498TIP3 H247514 7.265 7.098 1.364 -0.0751 -2.7005 1.4384 + 8499TIP3 OH247515 6.094 0.336 1.809 0.2978 0.0455 -0.3900 + 8499TIP3 H147516 6.142 0.283 1.745 -0.4362 -1.1796 0.0238 + 8499TIP3 H247517 6.152 0.340 1.885 0.4434 -0.0037 -0.4968 + 8500TIP3 OH247518 1.903 3.345 8.313 -0.3143 -0.6704 0.2095 + 8500TIP3 H147519 1.977 3.344 8.252 -0.7223 0.5931 -0.3405 + 8500TIP3 H247520 1.878 3.437 8.319 -2.8255 -1.1889 -0.8470 + 8501TIP3 OH247521 6.578 0.138 8.188 0.2753 -0.0022 -0.7284 + 8501TIP3 H147522 6.643 0.068 8.196 0.8737 0.4543 -1.4367 + 8501TIP3 H247523 6.630 0.217 8.171 -0.2645 0.9730 1.7389 + 8502TIP3 OH247524 5.806 3.988 3.209 -0.0232 -0.1553 0.2722 + 8502TIP3 H147525 5.824 4.057 3.145 -0.3744 0.9014 1.2843 + 8502TIP3 H247526 5.891 3.947 3.224 0.7328 1.7220 1.5065 + 8503TIP3 OH247527 3.994 7.202 7.750 0.2634 0.0753 -0.0110 + 8503TIP3 H147528 4.035 7.164 7.672 -1.0151 1.6506 -1.5259 + 8503TIP3 H247529 3.928 7.138 7.776 0.1647 -0.1169 -0.7137 + 8504TIP3 OH247530 2.332 5.628 8.049 0.2533 0.6591 -0.3724 + 8504TIP3 H147531 2.276 5.704 8.034 -0.8127 0.3935 1.8897 + 8504TIP3 H247532 2.399 5.660 8.110 -0.0645 -0.1357 0.4065 + 8505TIP3 OH247533 2.263 0.336 1.518 0.2547 0.1673 0.1309 + 8505TIP3 H147534 2.311 0.417 1.498 1.6742 -0.5041 0.6856 + 8505TIP3 H247535 2.262 0.333 1.614 -1.8802 0.7045 0.1734 + 8506TIP3 OH247536 0.538 0.911 9.528 0.3158 -0.4183 -0.4897 + 8506TIP3 H147537 0.595 0.968 9.580 -1.4456 -0.4217 1.5865 + 8506TIP3 H247538 0.591 0.834 9.510 0.7566 -0.7925 2.1024 + 8507TIP3 OH247539 1.114 2.132 8.490 0.4277 -0.3048 0.4045 + 8507TIP3 H147540 1.074 2.113 8.574 0.3302 -1.9312 0.0286 + 8507TIP3 H247541 1.055 2.092 8.426 0.6447 0.6622 -0.4225 + 8508TIP3 OH247542 5.344 3.943 0.891 0.7891 -0.5011 0.2490 + 8508TIP3 H147543 5.253 3.941 0.921 0.6032 -2.0407 -0.2882 + 8508TIP3 H247544 5.340 3.986 0.805 0.9019 1.2887 1.0976 + 8509TIP3 OH247545 5.534 2.109 1.037 1.3082 -0.2205 0.0468 + 8509TIP3 H147546 5.448 2.107 1.079 0.5507 -0.3112 -1.4230 + 8509TIP3 H247547 5.595 2.080 1.104 0.1741 -0.2460 1.0934 + 8510TIP3 OH247548 4.852 0.895 7.932 -0.1537 0.1415 -0.4839 + 8510TIP3 H147549 4.784 0.908 7.866 -0.6527 -0.4938 -0.1073 + 8510TIP3 H247550 4.828 0.813 7.974 0.7942 -0.0319 -0.2733 + 8511TIP3 OH247551 6.206 7.505 6.927 0.3496 0.1282 0.1388 + 8511TIP3 H147552 6.238 7.547 6.847 2.4006 0.7367 1.2259 + 8511TIP3 H247553 6.204 7.575 6.992 -2.0248 -0.1949 0.4838 + 8512TIP3 OH247554 6.383 1.399 0.549 0.2593 0.3825 -0.6245 + 8512TIP3 H147555 6.339 1.422 0.467 -0.2609 0.0613 -0.4439 + 8512TIP3 H247556 6.476 1.416 0.533 -0.0870 2.7058 -0.4763 + 8513TIP3 OH247557 1.201 6.633 8.360 0.1899 0.0745 0.5514 + 8513TIP3 H147558 1.129 6.693 8.380 0.4760 -0.2294 2.7627 + 8513TIP3 H247559 1.175 6.550 8.401 0.9298 -0.6042 -0.3134 + 8514TIP3 OH247560 1.339 1.514 0.467 -0.2451 0.2289 -0.1748 + 8514TIP3 H147561 1.316 1.482 0.380 -0.4090 0.4681 -0.2197 + 8514TIP3 H247562 1.429 1.545 0.458 0.4508 -1.5644 0.2269 + 8515TIP3 OH247563 2.175 4.405 9.146 0.1991 0.4979 0.3358 + 8515TIP3 H147564 2.234 4.381 9.074 0.4378 0.6620 0.4743 + 8515TIP3 H247565 2.112 4.465 9.106 -0.4638 -0.4283 -0.0340 + 8516TIP3 OH247566 6.088 3.370 7.883 0.6474 0.0976 0.1981 + 8516TIP3 H147567 6.040 3.444 7.847 0.9422 0.6179 0.8775 + 8516TIP3 H247568 6.022 3.300 7.890 -0.4810 1.3260 2.8091 + 8517TIP3 OH247569 5.377 6.165 1.259 0.1066 0.8950 -0.0464 + 8517TIP3 H147570 5.464 6.191 1.229 0.5684 -0.2143 0.3163 + 8517TIP3 H247571 5.341 6.245 1.298 1.6821 0.9099 1.4779 + 8518TIP3 OH247572 5.255 1.224 7.861 0.5470 0.0589 0.6692 + 8518TIP3 H147573 5.234 1.205 7.953 2.2680 1.4858 1.4205 + 8518TIP3 H247574 5.287 1.140 7.826 -1.0853 -0.7576 1.0338 + 8519TIP3 OH247575 5.863 5.662 8.550 0.2379 -0.5412 0.2910 + 8519TIP3 H147576 5.911 5.734 8.591 -1.5832 2.4173 -2.3549 + 8519TIP3 H247577 5.773 5.671 8.581 0.0696 -2.1943 0.4124 + 8520TIP3 OH247578 3.542 4.511 0.816 0.7845 -0.2721 0.0751 + 8520TIP3 H147579 3.549 4.479 0.906 0.4254 1.9800 0.9752 + 8520TIP3 H247580 3.561 4.435 0.761 -0.9547 -2.2342 2.0126 + 8521TIP3 OH247581 4.874 2.621 8.180 -0.0099 -0.8126 0.1377 + 8521TIP3 H147582 4.935 2.569 8.233 0.3345 0.1113 0.6783 + 8521TIP3 H247583 4.816 2.663 8.244 -0.9489 -1.3368 -0.3517 + 8522TIP3 OH247584 0.396 4.910 2.393 0.5638 0.1995 -0.1992 + 8522TIP3 H147585 0.326 4.966 2.359 -0.0598 -1.4353 -1.7448 + 8522TIP3 H247586 0.360 4.870 2.472 -0.2398 -0.5669 -0.9397 + 8523TIP3 OH247587 4.754 7.060 0.643 -0.7014 -0.8866 0.3197 + 8523TIP3 H147588 4.799 7.037 0.724 0.0091 -0.0045 0.1921 + 8523TIP3 H247589 4.664 7.078 0.669 0.0204 1.7317 1.3494 + 8524TIP3 OH247590 6.038 3.670 8.517 -0.3985 0.1526 0.3324 + 8524TIP3 H147591 6.011 3.721 8.593 -0.7830 0.4808 -0.0198 + 8524TIP3 H247592 6.023 3.579 8.543 -1.0954 0.2935 0.4358 + 8525TIP3 OH247593 0.671 6.680 1.557 0.0348 -0.2047 0.0422 + 8525TIP3 H147594 0.717 6.633 1.627 0.8332 1.1469 0.4632 + 8525TIP3 H247595 0.584 6.640 1.555 -0.3603 0.3507 2.4945 + 8526TIP3 OH247596 0.983 2.590 7.426 0.4449 -0.0138 -0.8566 + 8526TIP3 H147597 0.940 2.666 7.386 -0.9502 0.2804 1.0431 + 8526TIP3 H247598 1.075 2.599 7.402 0.0608 1.4524 -1.9157 + 8527TIP3 OH247599 5.551 2.402 0.925 0.2772 -0.4414 -0.0246 + 8527TIP3 H147600 5.597 2.400 1.009 0.5367 -0.7103 -0.1688 + 8527TIP3 H247601 5.621 2.405 0.860 0.0769 1.8175 -0.2128 + 8528TIP3 OH247602 2.920 6.267 9.031 0.1378 0.4719 0.7038 + 8528TIP3 H147603 2.997 6.268 9.087 1.2036 -0.2561 -0.7057 + 8528TIP3 H247604 2.951 6.298 8.946 -0.7886 -1.1557 -0.2709 + 8529TIP3 OH247605 7.552 0.594 7.074 -0.4913 -0.1585 0.1312 + 8529TIP3 H147606 7.523 0.645 7.150 -1.4706 -0.6654 0.1115 + 8529TIP3 H247607 7.476 0.592 7.016 0.1960 0.1072 -0.8162 + 8530TIP3 OH247608 4.938 6.718 8.618 0.0987 -0.3872 -0.1026 + 8530TIP3 H147609 4.955 6.717 8.524 2.0400 0.5214 0.2047 + 8530TIP3 H247610 4.933 6.810 8.641 0.1752 -0.5954 0.7739 + 8531TIP3 OH247611 0.043 1.019 0.153 -0.0954 0.1586 0.2155 + 8531TIP3 H147612 0.081 0.949 0.099 0.4425 0.0342 0.7477 + 8531TIP3 H247613 0.099 1.095 0.137 -0.7789 0.5245 -0.4911 + 8532TIP3 OH247614 1.303 4.978 9.179 0.2517 0.3819 -0.3079 + 8532TIP3 H147615 1.329 5.029 9.102 0.0457 1.6480 0.4219 + 8532TIP3 H247616 1.208 4.968 9.170 -0.2819 3.0594 1.1396 + 8533TIP3 OH247617 7.169 0.826 3.750 -0.6364 -0.2458 0.2387 + 8533TIP3 H147618 7.217 0.747 3.776 -0.6380 -0.4227 -0.2733 + 8533TIP3 H247619 7.228 0.871 3.689 0.2430 1.2319 2.0777 + 8534TIP3 OH247620 2.838 4.887 7.939 0.1938 -0.7050 0.5260 + 8534TIP3 H147621 2.803 4.904 7.852 0.1264 -0.9795 0.4991 + 8534TIP3 H247622 2.907 4.823 7.925 0.4807 -0.4214 0.6203 + 8535TIP3 OH247623 7.386 6.174 9.573 0.3379 -0.0093 -0.1697 + 8535TIP3 H147624 7.391 6.097 9.630 0.0520 0.1418 0.0653 + 8535TIP3 H247625 7.456 6.162 9.509 -0.1694 -0.8265 -0.5803 + 8536TIP3 OH247626 0.562 1.261 7.743 -0.3358 -0.1108 0.1341 + 8536TIP3 H147627 0.638 1.317 7.762 1.1942 -2.8381 2.7943 + 8536TIP3 H247628 0.495 1.291 7.804 -1.2527 1.7778 -1.6792 + 8537TIP3 OH247629 6.811 3.382 0.889 -0.1561 -0.1402 0.6157 + 8537TIP3 H147630 6.734 3.335 0.857 -0.9090 0.4304 1.5260 + 8537TIP3 H247631 6.852 3.322 0.951 -1.0803 0.3555 1.7305 + 8538TIP3 OH247632 7.067 2.443 0.875 -0.1251 0.0635 -0.4030 + 8538TIP3 H147633 7.078 2.398 0.791 2.1898 0.0738 -0.1592 + 8538TIP3 H247634 6.987 2.405 0.912 0.0150 -1.5217 -1.6258 + 8539TIP3 OH247635 4.501 4.933 0.712 0.2315 0.5237 0.6402 + 8539TIP3 H147636 4.436 4.955 0.645 -1.3452 -0.3588 1.8033 + 8539TIP3 H247637 4.484 4.996 0.782 0.9746 0.5972 0.7561 + 8540TIP3 OH247638 6.471 4.173 1.547 0.2301 0.4628 -0.7760 + 8540TIP3 H147639 6.393 4.154 1.495 -0.1232 -0.5591 0.0865 + 8540TIP3 H247640 6.444 4.158 1.637 1.5735 -0.4685 -0.4997 + 8541TIP3 OH247641 6.241 0.959 0.868 0.6365 0.4887 0.0143 + 8541TIP3 H147642 6.310 0.938 0.804 0.2449 0.8201 -0.5233 + 8541TIP3 H247643 6.222 1.051 0.852 -0.6795 0.1373 -0.5667 + 8542TIP3 OH247644 3.362 3.296 2.551 -0.1765 -0.0608 0.6800 + 8542TIP3 H147645 3.285 3.347 2.527 -0.0529 -0.4033 -0.5283 + 8542TIP3 H247646 3.330 3.231 2.613 -0.9002 -0.3094 0.0556 + 8543TIP3 OH247647 4.809 0.958 7.213 0.0230 0.0858 0.7772 + 8543TIP3 H147648 4.790 1.009 7.135 3.4202 -0.6194 -0.7022 + 8543TIP3 H247649 4.766 0.873 7.199 0.3039 0.0974 -0.1706 + 8544TIP3 OH247650 4.329 1.305 1.009 0.2893 0.8121 0.0704 + 8544TIP3 H147651 4.258 1.271 0.955 -0.2402 0.7610 0.7890 + 8544TIP3 H247652 4.318 1.400 1.007 1.7561 1.0160 -1.9192 + 8545TIP3 OH247653 7.221 5.981 1.607 -0.3660 0.0256 -0.3341 + 8545TIP3 H147654 7.226 5.983 1.702 -0.1408 2.4081 -0.3390 + 8545TIP3 H247655 7.295 6.034 1.578 -1.1018 0.3129 -1.7801 + 8546TIP3 OH247656 6.493 4.570 8.253 -0.2540 0.2300 0.1515 + 8546TIP3 H147657 6.400 4.574 8.231 -0.1965 -0.4380 -0.2549 + 8546TIP3 H247658 6.523 4.661 8.252 -1.0436 0.5115 0.9222 + 8547TIP3 OH247659 2.522 1.118 9.008 -0.0438 0.1454 0.0744 + 8547TIP3 H147660 2.449 1.082 8.959 -0.5860 -0.2367 1.1423 + 8547TIP3 H247661 2.537 1.205 8.969 -0.9799 0.1765 -0.2311 + 8548TIP3 OH247662 1.947 1.270 1.248 0.1412 0.1587 0.4574 + 8548TIP3 H147663 1.911 1.186 1.276 0.2758 0.3487 1.2344 + 8548TIP3 H247664 1.903 1.334 1.305 0.0972 0.6050 -0.0752 + 8549TIP3 OH247665 5.187 6.649 7.501 -0.3918 0.2765 0.0843 + 8549TIP3 H147666 5.143 6.589 7.440 0.7245 0.8590 -1.3377 + 8549TIP3 H247667 5.279 6.645 7.477 0.1072 0.4913 1.8089 + 8550TIP3 OH247668 4.570 7.408 6.834 -0.0539 0.0346 0.2680 + 8550TIP3 H147669 4.568 7.357 6.915 -1.0625 -0.0809 0.1897 + 8550TIP3 H247670 4.540 7.495 6.860 2.2939 0.8263 0.5256 + 8551TIP3 OH247671 6.833 5.059 1.349 0.1408 -0.5458 0.3398 + 8551TIP3 H147672 6.899 5.094 1.290 0.3241 1.1188 1.4611 + 8551TIP3 H247673 6.883 5.024 1.423 -0.1126 -2.0748 -0.1889 + 8552TIP3 OH247674 3.114 4.459 9.242 0.4404 0.2941 1.2827 + 8552TIP3 H147675 3.072 4.540 9.215 -0.8028 -0.8249 -0.2535 + 8552TIP3 H247676 3.207 4.475 9.226 0.0976 0.9857 -0.1659 + 8553TIP3 OH247677 0.450 6.600 2.554 0.5784 0.1749 0.2500 + 8553TIP3 H147678 0.488 6.688 2.555 1.4805 -0.1962 -0.2050 + 8553TIP3 H247679 0.356 6.615 2.544 0.7367 1.0859 -0.0080 + 8554TIP3 OH247680 2.276 2.293 9.520 -0.1477 0.3010 -0.5321 + 8554TIP3 H147681 2.189 2.302 9.481 -0.3705 -1.5740 -0.5884 + 8554TIP3 H247682 2.305 2.205 9.494 0.0700 -0.7377 2.7331 + 8555TIP3 OH247683 6.080 1.471 1.278 0.6551 -0.8616 0.0610 + 8555TIP3 H147684 6.148 1.438 1.337 1.4455 -0.7623 -0.7927 + 8555TIP3 H247685 6.101 1.563 1.266 -0.2968 -0.5490 0.6983 + 8556TIP3 OH247686 1.680 7.264 7.975 0.5743 -0.3624 0.0295 + 8556TIP3 H147687 1.652 7.247 7.885 -1.3489 -0.3067 0.5619 + 8556TIP3 H247688 1.609 7.317 8.011 1.5571 0.0359 1.4389 + 8557TIP3 OH247689 6.763 5.601 8.172 -0.0427 0.2714 -0.4918 + 8557TIP3 H147690 6.775 5.600 8.077 0.9820 -0.5538 -0.3681 + 8557TIP3 H247691 6.670 5.580 8.185 -0.4261 1.4187 -1.3333 + 8558TIP3 OH247692 1.982 6.465 1.349 0.6729 0.3914 -0.0003 + 8558TIP3 H147693 2.008 6.414 1.425 2.7227 0.4656 -0.5801 + 8558TIP3 H247694 1.960 6.400 1.283 -1.2360 0.3271 0.6479 + 8559TIP3 OH247695 4.109 4.254 1.893 -0.3396 -0.3003 -0.2367 + 8559TIP3 H147696 4.159 4.312 1.951 0.0960 0.2302 -1.1271 + 8559TIP3 H247697 4.129 4.166 1.925 -1.3271 0.0266 1.3878 + 8560TIP3 OH247698 6.029 4.743 1.105 -0.0533 -0.6091 0.1988 + 8560TIP3 H147699 5.998 4.776 1.021 0.8044 0.9368 0.4576 + 8560TIP3 H247700 6.015 4.649 1.100 0.3458 -0.6059 -1.8335 + 8561TIP3 OH247701 2.989 0.951 0.180 -0.4317 0.3064 -0.2621 + 8561TIP3 H147702 3.071 0.945 0.131 0.5767 -2.6953 1.4642 + 8561TIP3 H247703 3.003 1.023 0.242 1.2917 -0.6363 0.5203 + 8562TIP3 OH247704 1.547 6.101 8.791 0.3506 0.4040 0.3139 + 8562TIP3 H147705 1.475 6.039 8.804 1.5452 -1.1472 -0.1351 + 8562TIP3 H247706 1.534 6.167 8.858 -1.0564 -0.2577 0.7318 + 8563TIP3 OH247707 5.610 0.145 1.988 -0.0599 0.5636 -0.2102 + 8563TIP3 H147708 5.690 0.147 1.936 -0.0047 0.2521 -0.1419 + 8563TIP3 H247709 5.624 0.211 2.056 -0.3068 1.2687 -0.8300 + 8564TIP3 OH247710 2.701 7.234 7.235 -0.1898 -0.0039 -0.0364 + 8564TIP3 H147711 2.668 7.198 7.153 0.7191 1.4289 -1.0551 + 8564TIP3 H247712 2.776 7.178 7.257 1.7116 1.5941 -2.0236 + 8565TIP3 OH247713 0.248 3.880 2.570 -0.2122 -0.0772 0.1555 + 8565TIP3 H147714 0.258 3.793 2.530 1.5458 -0.4858 1.3355 + 8565TIP3 H247715 0.263 3.865 2.663 -1.0258 1.3426 0.5451 + 8566TIP3 OH247716 1.651 5.087 9.859 0.0176 0.1527 0.3149 + 8566TIP3 H147717 1.711 5.152 9.896 -0.2613 0.0260 0.9985 + 8566TIP3 H247718 1.589 5.139 9.807 -1.4079 0.6741 2.4453 + 8567TIP3 OH247719 1.822 0.918 7.546 0.1265 0.0152 0.4500 + 8567TIP3 H147720 1.814 0.912 7.451 -1.0901 0.1442 0.5279 + 8567TIP3 H247721 1.814 0.828 7.577 -1.2795 0.1511 0.5324 + 8568TIP3 OH247722 1.309 3.285 2.078 -0.0223 0.7527 -0.0304 + 8568TIP3 H147723 1.299 3.367 2.127 -1.1251 -0.2773 1.5716 + 8568TIP3 H247724 1.400 3.258 2.094 0.1236 1.2769 0.0376 + 8569TIP3 OH247725 0.029 1.809 7.441 -0.4530 0.3999 0.2407 + 8569TIP3 H147726 0.066 1.783 7.357 1.8434 1.1883 0.9162 + 8569TIP3 H247727 -0.049 1.755 7.452 0.2589 -1.0636 -1.5332 + 8570TIP3 OH247728 0.454 1.735 2.771 -0.0164 -0.2521 -0.1763 + 8570TIP3 H147729 0.519 1.719 2.841 1.3377 -0.3294 -1.4016 + 8570TIP3 H247730 0.373 1.754 2.818 0.0256 -3.4779 1.4414 + 8571TIP3 OH247731 1.406 3.631 7.644 0.1374 -0.0338 -0.4515 + 8571TIP3 H147732 1.420 3.595 7.731 1.7163 0.3912 -0.4813 + 8571TIP3 H247733 1.364 3.561 7.595 -2.7727 0.4341 1.1706 + 8572TIP3 OH247734 5.314 4.960 7.780 0.0726 -0.2429 0.0486 + 8572TIP3 H147735 5.380 4.950 7.711 -1.6984 -1.0553 -1.6402 + 8572TIP3 H247736 5.330 5.047 7.817 1.2128 0.1378 -1.2663 + 8573TIP3 OH247737 4.042 5.653 7.662 0.7824 -0.5009 0.4057 + 8573TIP3 H147738 3.998 5.655 7.746 -0.6085 1.7294 -0.2799 + 8573TIP3 H247739 4.135 5.648 7.684 0.4903 0.6469 2.1213 + 8574TIP3 OH247740 0.966 3.757 2.711 0.1016 -0.3849 0.3229 + 8574TIP3 H147741 1.040 3.816 2.728 0.1773 -0.6710 1.0471 + 8574TIP3 H247742 0.992 3.675 2.753 -0.5694 -0.5325 0.4506 + 8575TIP3 OH247743 5.261 0.451 7.409 -0.0611 -0.8978 -0.4850 + 8575TIP3 H147744 5.202 0.407 7.347 2.0102 -0.5008 -2.8652 + 8575TIP3 H247745 5.243 0.545 7.397 -0.7575 -0.8549 0.7305 + 8576TIP3 OH247746 2.508 3.005 2.112 -0.5592 0.3558 0.8258 + 8576TIP3 H147747 2.416 2.989 2.131 -1.1991 -0.1592 -2.2590 + 8576TIP3 H247748 2.552 2.923 2.136 -1.1840 -0.0053 0.7368 + 8577TIP3 OH247749 7.269 1.638 7.655 -0.3445 0.5735 -0.4570 + 8577TIP3 H147750 7.296 1.600 7.571 -0.6149 -0.4873 -0.0771 + 8577TIP3 H247751 7.350 1.643 7.705 -0.0332 1.9792 -1.0506 + 8578TIP3 OH247752 4.675 0.591 0.127 0.0097 -0.9584 0.2488 + 8578TIP3 H147753 4.592 0.552 0.101 -0.6716 0.0210 0.8601 + 8578TIP3 H247754 4.695 0.552 0.212 -1.4071 0.9435 1.5617 + 8579TIP3 OH247755 5.828 3.647 2.424 -0.5005 0.6341 -0.1272 + 8579TIP3 H147756 5.870 3.578 2.373 -0.1199 0.0129 0.9835 + 8579TIP3 H247757 5.878 3.726 2.401 -2.7594 1.2624 -3.6624 + 8580TIP3 OH247758 5.699 2.015 7.375 -0.9274 -0.2849 0.2665 + 8580TIP3 H147759 5.702 1.996 7.281 -0.7743 1.1853 -0.0453 + 8580TIP3 H247760 5.789 1.998 7.405 -0.7172 0.2205 -0.0642 + 8581TIP3 OH247761 2.411 4.133 0.096 -0.3625 -0.1517 0.0176 + 8581TIP3 H147762 2.403 4.177 0.180 0.2052 1.3089 -0.6585 + 8581TIP3 H247763 2.374 4.046 0.111 -0.3237 0.0879 1.7499 + 8582TIP3 OH247764 3.707 2.356 7.908 -0.4672 0.1111 -0.4505 + 8582TIP3 H147765 3.692 2.262 7.898 2.0977 -0.1913 -2.5293 + 8582TIP3 H247766 3.679 2.394 7.825 0.9896 0.7802 -0.6632 + 8583TIP3 OH247767 2.685 3.648 7.472 0.2489 -0.0546 -0.0769 + 8583TIP3 H147768 2.774 3.631 7.503 1.0474 -0.0517 -2.1906 + 8583TIP3 H247769 2.695 3.713 7.403 -1.3690 -0.1907 -0.4902 + 8584TIP3 OH247770 0.830 4.821 8.686 0.1795 0.2130 0.6928 + 8584TIP3 H147771 0.815 4.727 8.680 0.2604 0.2127 0.4810 + 8584TIP3 H247772 0.872 4.834 8.770 0.1449 0.0622 0.7319 + 8585TIP3 OH247773 4.847 4.882 8.494 0.1604 0.6140 0.3383 + 8585TIP3 H147774 4.844 4.839 8.580 -1.2361 -0.3111 -0.1427 + 8585TIP3 H247775 4.880 4.815 8.434 -0.2031 0.8098 -0.0853 + 8586TIP3 OH247776 1.450 1.457 1.812 0.3425 0.3545 0.1489 + 8586TIP3 H147777 1.544 1.452 1.830 0.1381 -1.2021 1.0256 + 8586TIP3 H247778 1.416 1.515 1.881 0.6664 1.0463 -0.2635 + 8587TIP3 OH247779 3.986 6.464 2.724 0.4534 0.3152 0.2996 + 8587TIP3 H147780 4.020 6.434 2.809 -0.6372 -0.5883 0.4450 + 8587TIP3 H247781 3.903 6.507 2.745 0.3397 0.3869 -0.2755 + 8588TIP3 OH247782 1.035 1.005 9.025 -0.5261 0.2654 0.1028 + 8588TIP3 H147783 0.947 0.996 8.987 -0.1505 -0.1662 -0.6725 + 8588TIP3 H247784 1.033 0.947 9.101 -1.2595 1.0896 0.7453 + 8589TIP3 OH247785 1.190 3.303 0.117 0.5365 0.0378 -0.3842 + 8589TIP3 H147786 1.138 3.246 0.061 0.5426 -1.9331 1.4822 + 8589TIP3 H247787 1.171 3.273 0.206 3.1439 0.7156 0.4873 + 8590TIP3 OH247788 2.449 6.912 1.048 0.7868 -0.0380 0.2549 + 8590TIP3 H147789 2.472 6.832 1.002 0.8234 0.1469 -0.0561 + 8590TIP3 H247790 2.496 6.981 1.000 0.2556 0.2441 0.1266 + 8591TIP3 OH247791 4.709 2.154 9.432 -0.1267 0.1933 0.0621 + 8591TIP3 H147792 4.743 2.236 9.468 -0.6715 -0.0855 1.2484 + 8591TIP3 H247793 4.629 2.138 9.481 0.3391 -1.4139 0.3451 + 8592TIP3 OH247794 4.685 1.265 9.050 0.0271 0.1434 0.0661 + 8592TIP3 H147795 4.765 1.278 9.102 -0.1578 0.4488 0.2846 + 8592TIP3 H247796 4.692 1.329 8.979 -0.5849 1.0516 0.7804 + 8593TIP3 OH247797 5.353 6.708 8.977 0.3566 0.0761 -0.2679 + 8593TIP3 H147798 5.274 6.753 8.948 -1.2987 -1.9518 0.8070 + 8593TIP3 H247799 5.401 6.773 9.028 -1.7148 0.8155 0.8742 + 8594TIP3 OH247800 6.469 4.389 8.811 0.3110 0.0894 -0.3058 + 8594TIP3 H147801 6.561 4.414 8.799 0.3450 0.4992 0.6610 + 8594TIP3 H247802 6.472 4.307 8.860 0.1737 0.9656 1.2313 + 8595TIP3 OH247803 7.360 3.278 2.797 -0.0162 -0.1126 -0.6012 + 8595TIP3 H147804 7.403 3.199 2.832 -0.3019 0.7722 1.9259 + 8595TIP3 H247805 7.268 3.253 2.790 -0.3780 0.3702 1.6497 + 8596TIP3 OH247806 0.375 3.434 9.578 -0.0531 0.1470 0.4319 + 8596TIP3 H147807 0.318 3.511 9.586 -0.0230 0.1382 0.7386 + 8596TIP3 H247808 0.315 3.360 9.573 -0.0695 -0.0418 2.5983 + 8597TIP3 OH247809 3.656 7.183 3.117 -0.1170 0.0791 -0.0775 + 8597TIP3 H147810 3.677 7.251 3.181 -1.3402 0.6026 -0.2160 + 8597TIP3 H247811 3.653 7.102 3.168 1.5220 0.0726 0.0566 + 8598TIP3 OH247812 0.585 4.416 1.893 -0.0373 0.6764 -0.1069 + 8598TIP3 H147813 0.606 4.506 1.918 -2.6108 1.1195 0.7244 + 8598TIP3 H247814 0.647 4.363 1.944 1.0213 1.9127 -0.0364 + 8599TIP3 OH247815 5.876 6.214 2.194 -0.3971 -0.0168 0.1869 + 8599TIP3 H147816 5.947 6.209 2.130 -1.4376 1.5270 -1.1672 + 8599TIP3 H247817 5.919 6.236 2.276 0.7164 0.9608 -0.6226 + 8600TIP3 OH247818 7.301 4.618 1.355 -0.2788 0.3162 -0.3744 + 8600TIP3 H147819 7.326 4.585 1.269 -1.1953 0.8333 -0.8610 + 8600TIP3 H247820 7.215 4.578 1.372 -0.5503 0.9779 -0.1507 + 8601TIP3 OH247821 2.123 7.081 8.120 -0.0972 -0.4165 0.0306 + 8601TIP3 H147822 2.175 7.118 8.192 0.1330 -0.5108 -0.0879 + 8601TIP3 H247823 2.069 7.154 8.090 1.0985 0.1308 -0.8915 + 8602TIP3 OH247824 3.813 5.049 7.413 0.5517 -0.1035 -0.5766 + 8602TIP3 H147825 3.789 5.141 7.419 1.2102 -0.0230 1.8346 + 8602TIP3 H247826 3.767 5.017 7.336 1.2251 2.4945 -2.1894 + 8603TIP3 OH247827 0.487 2.096 2.624 0.0069 -0.4021 -0.3786 + 8603TIP3 H147828 0.437 2.016 2.606 0.0924 -0.4587 -0.3670 + 8603TIP3 H247829 0.538 2.075 2.701 -0.1810 -0.2395 -0.2096 + 8604TIP3 OH247830 5.724 1.550 2.911 -0.2454 0.1073 -0.3047 + 8604TIP3 H147831 5.814 1.517 2.908 0.2135 1.3695 -1.0094 + 8604TIP3 H247832 5.713 1.581 3.001 0.0142 -0.0725 -0.2099 + 8605TIP3 OH247833 3.959 3.101 0.249 0.0078 0.3874 -0.2525 + 8605TIP3 H147834 3.871 3.075 0.222 0.1537 0.1652 -0.5263 + 8605TIP3 H247835 3.947 3.143 0.334 -0.0772 -1.8755 0.9193 + 8606TIP3 OH247836 1.165 5.218 7.693 0.5912 -0.0579 -0.1278 + 8606TIP3 H147837 1.196 5.278 7.626 0.8537 0.9539 0.8785 + 8606TIP3 H247838 1.210 5.135 7.674 0.3662 0.0978 -1.4066 + 8607TIP3 OH247839 1.208 4.058 9.951 0.5209 0.1111 -0.2516 + 8607TIP3 H147840 1.199 3.999 9.877 0.1814 -1.2401 0.8275 + 8607TIP3 H247841 1.301 4.077 9.956 0.6083 -0.1826 -0.7236 + 8608TIP3 OH247842 4.911 1.622 8.373 -0.0939 0.4375 0.5915 + 8608TIP3 H147843 4.907 1.601 8.280 -0.3669 0.2716 0.6376 + 8608TIP3 H247844 4.978 1.689 8.380 1.9916 -1.5242 0.6463 + 8609TIP3 OH247845 4.103 3.260 7.186 0.1141 0.1439 0.3427 + 8609TIP3 H147846 4.064 3.185 7.141 0.2246 0.0996 0.3205 + 8609TIP3 H247847 4.087 3.244 7.279 -1.1102 0.7838 0.2729 + 8610TIP3 OH247848 4.444 5.158 8.224 -0.8578 0.1734 0.2928 + 8610TIP3 H147849 4.408 5.088 8.279 0.7311 0.1216 1.3282 + 8610TIP3 H247850 4.452 5.233 8.282 1.4641 -0.0716 0.3527 + 8611TIP3 OH247851 1.528 6.202 6.799 0.1574 0.0868 -0.3613 + 8611TIP3 H147852 1.472 6.244 6.733 -1.5475 -1.4483 0.0409 + 8611TIP3 H247853 1.503 6.245 6.882 0.4745 0.2555 -0.3522 + 8612TIP3 OH247854 4.229 6.342 0.219 0.1287 0.2433 -0.8943 + 8612TIP3 H147855 4.213 6.254 0.185 0.8489 0.4019 -1.6695 + 8612TIP3 H247856 4.181 6.400 0.159 -1.2195 0.3359 0.2180 + 8613TIP3 OH247857 5.994 7.500 6.688 0.1931 -0.5128 0.3804 + 8613TIP3 H147858 6.008 7.584 6.732 -0.9618 -0.9032 1.5742 + 8613TIP3 H247859 6.070 7.447 6.710 -0.3797 -0.7141 2.0136 + 8614TIP3 OH247860 4.303 4.639 8.110 -0.3420 -0.5250 -0.2720 + 8614TIP3 H147861 4.297 4.561 8.055 -1.1239 -0.6316 -0.0445 + 8614TIP3 H247862 4.340 4.608 8.192 0.2588 -0.4751 -0.5188 + 8615TIP3 OH247863 0.172 5.696 2.420 -0.3282 -0.1070 0.0100 + 8615TIP3 H147864 0.128 5.656 2.495 -0.0074 -0.0593 0.2274 + 8615TIP3 H247865 0.126 5.779 2.407 -0.1456 0.0590 0.3948 + 8616TIP3 OH247866 1.121 1.318 8.222 -0.0416 0.0242 -0.3019 + 8616TIP3 H147867 1.150 1.317 8.131 -0.6644 0.8296 -0.5148 + 8616TIP3 H247868 1.028 1.340 8.218 0.2680 1.6219 0.6176 + 8617TIP3 OH247869 1.706 4.069 1.248 -0.3614 0.2868 0.2614 + 8617TIP3 H147870 1.764 4.123 1.195 0.7042 -0.5496 0.5398 + 8617TIP3 H247871 1.754 4.055 1.330 -1.2595 0.1616 0.7809 + 8618TIP3 OH247872 6.883 0.316 2.157 -0.2132 -0.2266 -0.3748 + 8618TIP3 H147873 6.844 0.258 2.091 -0.4868 -0.9532 0.4040 + 8618TIP3 H247874 6.834 0.398 2.149 -1.2102 -0.7711 -0.1436 + 8619TIP3 OH247875 1.503 4.224 7.907 -0.2520 -0.9055 -0.2972 + 8619TIP3 H147876 1.556 4.204 7.984 2.2485 0.7478 -1.4707 + 8619TIP3 H247877 1.543 4.173 7.836 -0.6992 -0.1728 -1.0923 + 8620TIP3 OH247878 7.366 7.224 7.238 -0.2755 -0.2305 -0.5080 + 8620TIP3 H147879 7.283 7.221 7.286 -1.0533 0.3555 -1.7756 + 8620TIP3 H247880 7.341 7.211 7.146 1.1682 -1.1793 -0.7966 + 8621TIP3 OH247881 7.447 1.262 9.548 0.1981 0.1016 0.0993 + 8621TIP3 H147882 7.360 1.301 9.556 0.7020 0.8366 4.0935 + 8621TIP3 H247883 7.443 1.183 9.601 1.1082 -1.8228 -2.4811 + 8622TIP3 OH247884 7.038 1.274 1.739 -0.2741 -0.5610 -0.1832 + 8622TIP3 H147885 7.079 1.187 1.741 -0.1293 -0.5490 -1.4563 + 8622TIP3 H247886 6.944 1.257 1.744 -0.1895 -0.6129 2.3589 + 8623TIP3 OH247887 5.615 5.003 2.670 0.2123 -0.1445 0.5721 + 8623TIP3 H147888 5.566 4.960 2.740 -0.1533 -1.0127 -0.2100 + 8623TIP3 H247889 5.550 5.056 2.624 0.6469 1.2478 1.4951 + 8624TIP3 OH247890 0.404 3.666 0.168 -0.7342 -0.1496 -0.1507 + 8624TIP3 H147891 0.371 3.587 0.126 0.6618 -2.5175 2.8293 + 8624TIP3 H247892 0.461 3.707 0.102 -1.7793 -1.3871 -1.8897 + 8625TIP3 OH247893 4.105 4.859 7.295 0.2455 -0.5960 0.3131 + 8625TIP3 H147894 4.023 4.834 7.251 0.2642 -2.0920 1.0624 + 8625TIP3 H247895 4.169 4.865 7.224 -0.1473 -1.0949 -0.0937 + 8626TIP3 OH247896 0.366 2.518 3.031 0.1366 0.8097 -0.4098 + 8626TIP3 H147897 0.296 2.581 3.017 -0.5021 -0.1928 -1.9797 + 8626TIP3 H247898 0.404 2.542 3.115 -0.0120 3.3353 -1.0041 + 8627TIP3 OH247899 6.988 2.842 9.951 0.2769 0.4936 -0.1766 + 8627TIP3 H147900 7.009 2.765 10.004 0.9598 0.5246 -0.3905 + 8627TIP3 H247901 7.073 2.869 9.914 -0.0477 1.0116 -0.5481 + 8628TIP3 OH247902 5.859 1.099 6.429 -0.2874 0.4371 -0.0695 + 8628TIP3 H147903 5.917 1.058 6.494 0.8969 0.9350 -0.7742 + 8628TIP3 H247904 5.832 1.027 6.372 -1.4626 -0.0336 1.0282 + 8629TIP3 OH247905 6.806 4.259 7.970 0.0213 0.0885 -0.4980 + 8629TIP3 H147906 6.729 4.213 8.004 -0.0476 -0.3829 -1.2654 + 8629TIP3 H247907 6.782 4.351 7.973 -0.2024 0.0111 0.1767 + 8630TIP3 OH247908 6.340 4.435 2.794 -0.0126 -0.0449 -0.1291 + 8630TIP3 H147909 6.340 4.355 2.847 -1.0087 -0.2829 -0.4737 + 8630TIP3 H247910 6.286 4.497 2.843 1.1003 0.5743 0.3444 + 8631TIP3 OH247911 3.553 0.914 1.668 -0.4314 0.2384 -0.3990 + 8631TIP3 H147912 3.511 0.917 1.582 -1.6197 0.6030 0.1689 + 8631TIP3 H247913 3.639 0.956 1.654 -1.1682 1.5885 -1.1143 + 8632TIP3 OH247914 6.371 4.497 0.012 0.2105 -0.2453 -0.0521 + 8632TIP3 H147915 6.457 4.537 0.022 -0.6701 2.0501 -0.9455 + 8632TIP3 H247916 6.320 4.529 0.087 0.3518 -2.3808 1.0252 + 8633TIP3 OH247917 5.044 2.403 8.245 0.2659 0.1505 0.2402 + 8633TIP3 H147918 5.006 2.385 8.159 0.4475 -0.3882 0.2694 + 8633TIP3 H247919 4.998 2.344 8.305 1.0693 -0.4371 0.2917 + 8634TIP3 OH247920 2.415 0.025 8.889 0.2521 -0.0369 -0.0036 + 8634TIP3 H147921 2.407 0.120 8.881 -2.0020 -0.2140 -0.6575 + 8634TIP3 H247922 2.394 -0.008 8.802 0.8827 -1.1611 0.2527 + 8635TIP3 OH247923 0.554 5.078 7.708 -0.1503 -0.6436 -0.4362 + 8635TIP3 H147924 0.641 5.115 7.725 0.2212 -1.5220 -0.3498 + 8635TIP3 H247925 0.518 5.131 7.638 -0.9581 1.9090 1.7533 + 8636TIP3 OH247926 6.096 0.626 9.663 0.2232 -0.0133 0.5003 + 8636TIP3 H147927 6.043 0.631 9.742 -0.8765 2.1792 -0.2820 + 8636TIP3 H247928 6.161 0.696 9.673 0.5273 -0.1864 -0.2126 + 8637TIP3 OH247929 3.026 6.816 7.291 -0.6477 0.2979 0.3779 + 8637TIP3 H147930 2.962 6.747 7.271 0.4595 -0.2800 -1.5590 + 8637TIP3 H247931 3.034 6.865 7.209 2.2106 -0.4181 0.1245 + 8638TIP3 OH247932 0.932 5.800 8.327 0.6154 -0.2261 0.0244 + 8638TIP3 H147933 1.018 5.800 8.368 0.7617 -3.7400 -0.0196 + 8638TIP3 H247934 0.942 5.744 8.250 -1.5614 -0.1430 -0.3910 + 8639TIP3 OH247935 6.461 2.714 1.970 0.1801 -0.3122 -0.2163 + 8639TIP3 H147936 6.445 2.785 1.907 -0.8548 -1.0762 -0.8281 + 8639TIP3 H247937 6.556 2.715 1.982 0.2088 1.0322 -0.3878 + 8640TIP3 OH247938 1.667 4.899 2.185 -0.3470 -0.1062 -0.1490 + 8640TIP3 H147939 1.660 4.803 2.190 -3.4283 0.0209 -0.5197 + 8640TIP3 H247940 1.626 4.930 2.266 0.1184 0.9330 -0.2945 + 8641TIP3 OH247941 4.282 4.968 9.110 0.3094 -0.6567 -0.0468 + 8641TIP3 H147942 4.202 4.966 9.163 0.8981 0.7501 0.9263 + 8641TIP3 H247943 4.353 4.958 9.172 1.0685 2.0697 -0.3638 + 8642TIP3 OH247944 0.031 6.357 1.347 -0.0409 0.6657 -0.1895 + 8642TIP3 H147945 -0.060 6.330 1.336 0.3739 -1.4625 1.0286 + 8642TIP3 H247946 0.033 6.400 1.432 0.0022 1.2068 -0.4603 + 8643TIP3 OH247947 0.036 1.176 8.843 -0.6462 -0.7810 -0.1569 + 8643TIP3 H147948 0.023 1.111 8.775 0.6666 -0.1422 -1.0639 + 8643TIP3 H247949 0.096 1.135 8.905 1.2603 -0.0297 -1.4156 + 8644TIP3 OH247950 2.512 4.946 7.478 0.0173 -0.5498 -0.1503 + 8644TIP3 H147951 2.462 5.018 7.517 2.4110 1.7483 -1.0330 + 8644TIP3 H247952 2.458 4.868 7.494 -2.7603 1.3995 0.7838 + 8645TIP3 OH247953 5.222 0.219 9.018 -0.1376 0.1126 -0.1243 + 8645TIP3 H147954 5.130 0.227 8.993 -0.1830 1.6102 0.3996 + 8645TIP3 H247955 5.225 0.142 9.075 -1.1061 0.1595 0.0064 + 8646TIP3 OH247956 5.050 5.505 6.542 -0.4716 0.3541 0.5029 + 8646TIP3 H147957 5.000 5.455 6.477 -2.0321 1.8398 0.4802 + 8646TIP3 H247958 5.112 5.557 6.490 1.7736 -2.0447 0.5717 + 8647TIP3 OH247959 5.533 5.431 6.874 0.6994 -0.5301 0.2707 + 8647TIP3 H147960 5.479 5.508 6.893 -0.6373 -1.7059 1.4344 + 8647TIP3 H247961 5.623 5.464 6.875 0.1754 0.9732 0.9148 + 8648TIP3 OH247962 2.569 7.180 9.916 0.3439 -0.4483 -0.5863 + 8648TIP3 H147963 2.646 7.230 9.889 1.0773 -0.8034 0.7607 + 8648TIP3 H247964 2.518 7.241 9.968 1.2908 -1.0578 1.1481 + 8649TIP3 OH247965 6.428 0.631 1.940 -0.8994 0.1215 -0.2725 + 8649TIP3 H147966 6.412 0.714 1.986 0.0196 -0.5519 1.3714 + 8649TIP3 H247967 6.475 0.655 1.861 0.4416 1.0928 0.7833 + 8650TIP3 OH247968 0.414 2.100 1.256 0.2639 -0.3655 -0.1537 + 8650TIP3 H147969 0.458 2.026 1.215 0.3336 -0.8874 0.8461 + 8650TIP3 H247970 0.437 2.175 1.200 3.5431 -0.3403 1.0058 + 8651TIP3 OH247971 6.170 2.299 2.952 0.2427 0.4847 0.3680 + 8651TIP3 H147972 6.205 2.219 2.913 -2.2810 -1.5122 1.8722 + 8651TIP3 H247973 6.227 2.368 2.919 3.0058 -1.9666 -0.4564 + 8652TIP3 OH247974 5.979 5.458 7.787 0.4589 -0.0847 0.1980 + 8652TIP3 H147975 5.965 5.548 7.816 -1.0310 -0.1073 -0.3459 + 8652TIP3 H247976 5.906 5.409 7.825 -0.7104 -0.3936 -2.2523 + 8653TIP3 OH247977 4.428 4.439 7.316 0.0966 -0.1324 0.3964 + 8653TIP3 H147978 4.487 4.405 7.250 1.0175 0.8170 0.7048 + 8653TIP3 H247979 4.372 4.500 7.269 1.7202 1.6818 0.6986 + 8654TIP3 OH247980 5.106 0.484 1.694 -0.2548 -1.0473 0.2433 + 8654TIP3 H147981 5.127 0.560 1.749 0.5137 -1.9499 1.2280 + 8654TIP3 H247982 5.183 0.472 1.639 -1.6148 0.8109 -2.2533 + 8655TIP3 OH247983 0.486 7.460 2.118 -0.2446 -0.3902 0.1573 + 8655TIP3 H147984 0.487 7.509 2.035 1.1034 -1.5351 -0.5359 + 8655TIP3 H247985 0.467 7.527 2.184 0.1101 0.8216 -0.9131 + 8656TIP3 OH247986 6.580 4.462 1.009 0.0790 -0.2059 -0.1372 + 8656TIP3 H147987 6.621 4.378 1.030 0.7529 0.1874 0.1862 + 8656TIP3 H247988 6.487 4.444 1.005 -0.0127 -0.5160 2.2794 + 8657TIP3 OH247989 3.602 4.840 7.754 -0.3829 0.0910 -0.1685 + 8657TIP3 H147990 3.513 4.860 7.782 -1.3211 -0.6727 -2.3510 + 8657TIP3 H247991 3.631 4.768 7.811 -0.8964 0.7580 0.9593 + 8658TIP3 OH247992 0.445 7.314 1.603 -0.2687 -0.6274 -0.4220 + 8658TIP3 H147993 0.376 7.349 1.660 0.2328 0.0649 -0.2343 + 8658TIP3 H247994 0.477 7.237 1.649 -0.5439 -0.6433 -0.2506 + 8659TIP3 OH247995 0.753 1.003 7.517 0.1819 -0.4343 0.2000 + 8659TIP3 H147996 0.837 1.014 7.561 0.3252 -0.1189 -0.1422 + 8659TIP3 H247997 0.744 1.082 7.462 0.0988 -0.8960 -0.4643 + 8660TIP3 OH247998 4.261 2.057 0.992 0.5555 0.7410 0.0450 + 8660TIP3 H147999 4.179 2.103 1.011 -0.1627 0.0867 -1.3156 + 8660TIP3 H248000 4.245 1.966 1.017 0.4398 0.3745 -1.2508 + 8661TIP3 OH248001 3.490 7.554 2.751 0.2195 -0.7106 0.1762 + 8661TIP3 H148002 3.402 7.576 2.720 0.9050 0.1638 -1.2769 + 8661TIP3 H248003 3.477 7.481 2.811 -1.4882 -0.6414 -0.0587 + 8662TIP3 OH248004 6.692 3.987 2.950 -0.1594 0.0670 0.2239 + 8662TIP3 H148005 6.732 4.055 2.896 0.6648 -0.3375 0.3087 + 8662TIP3 H248006 6.628 4.034 3.004 -0.1419 0.6530 -0.2549 + 8663TIP3 OH248007 5.131 2.106 1.708 0.5064 -0.3028 -0.4717 + 8663TIP3 H148008 5.036 2.091 1.704 0.7081 -1.5865 -0.7739 + 8663TIP3 H248009 5.161 2.095 1.618 0.6419 2.6042 -0.8857 + 8664TIP3 OH248010 1.517 0.657 7.521 -0.4824 0.2453 -0.1029 + 8664TIP3 H148011 1.535 0.563 7.524 0.0164 0.2536 -1.7651 + 8664TIP3 H248012 1.534 0.682 7.430 -3.7226 1.3377 -0.5252 + 8665TIP3 OH248013 1.640 5.627 7.641 0.0789 -0.2615 -0.3271 + 8665TIP3 H148014 1.686 5.672 7.570 -0.6699 1.2098 0.0713 + 8665TIP3 H248015 1.608 5.546 7.602 0.0272 0.3385 -1.5526 + 8666TIP3 OH248016 4.608 5.618 7.162 -0.0668 0.2122 0.5478 + 8666TIP3 H148017 4.601 5.530 7.126 2.6350 -0.1003 0.5926 + 8666TIP3 H248018 4.637 5.605 7.252 2.8825 1.1168 -0.1833 + 8667TIP3 OH248019 4.303 3.274 3.024 -0.1550 -0.5885 0.0532 + 8667TIP3 H148020 4.219 3.304 3.056 0.7401 0.4727 1.5341 + 8667TIP3 H248021 4.307 3.182 3.051 -1.3545 -1.0328 -1.1967 + 8668TIP3 OH248022 0.587 6.677 2.873 -0.0517 0.1336 0.1827 + 8668TIP3 H148023 0.539 6.596 2.892 0.0676 0.1295 0.4783 + 8668TIP3 H248024 0.576 6.691 2.779 0.2324 -0.4201 0.0681 + 8669TIP3 OH248025 3.200 5.549 8.246 0.3671 0.5432 0.4422 + 8669TIP3 H148026 3.211 5.574 8.337 -0.6582 2.0109 0.2000 + 8669TIP3 H248027 3.287 5.517 8.219 0.4478 -0.8206 2.1495 + 8670TIP3 OH248028 5.404 7.123 7.985 0.0059 0.5937 -0.8498 + 8670TIP3 H148029 5.325 7.173 7.966 0.8951 2.1306 -0.6385 + 8670TIP3 H248030 5.411 7.123 8.080 0.6151 1.0474 -0.8898 + 8671TIP3 OH248031 4.038 4.405 8.642 0.0132 -0.4232 0.3358 + 8671TIP3 H148032 4.006 4.332 8.589 0.8942 0.4721 -1.5548 + 8671TIP3 H248033 4.132 4.408 8.623 -0.0828 1.4678 -0.0350 + 8672TIP3 OH248034 6.125 4.089 3.125 0.1677 -0.1082 -0.1322 + 8672TIP3 H148035 6.048 4.139 3.098 0.0341 -0.1352 0.2062 + 8672TIP3 H248036 6.090 4.014 3.171 0.4312 0.4937 1.0795 + 8673TIP3 OH248037 1.546 6.615 0.927 -0.4064 -0.5909 -0.4876 + 8673TIP3 H148038 1.515 6.550 0.990 -0.2506 0.9404 1.2395 + 8673TIP3 H248039 1.634 6.638 0.958 -1.1632 1.7925 0.1181 + 8674TIP3 OH248040 5.717 4.368 0.651 0.2984 -0.8404 -0.5671 + 8674TIP3 H148041 5.740 4.385 0.560 -0.5373 -0.3137 -0.6869 + 8674TIP3 H248042 5.797 4.331 0.689 0.9553 -0.1778 -1.2662 + 8675TIP3 OH248043 5.153 1.671 2.384 0.0521 0.7967 -0.0454 + 8675TIP3 H148044 5.244 1.677 2.355 0.0468 0.8173 -0.0576 + 8675TIP3 H248045 5.108 1.622 2.315 0.3705 -0.5757 0.6652 + 8676TIP3 OH248046 3.887 3.182 8.276 0.0495 0.0351 -0.0274 + 8676TIP3 H148047 3.882 3.274 8.302 0.3329 -0.1742 0.8067 + 8676TIP3 H248048 3.975 3.172 8.239 0.2289 -0.0283 0.4115 + 8677TIP3 OH248049 5.045 6.113 8.215 0.2675 -0.5266 0.0167 + 8677TIP3 H148050 5.097 6.102 8.295 0.8512 -2.7291 -0.5940 + 8677TIP3 H248051 5.021 6.205 8.214 1.3156 -0.1803 2.0753 + 8678TIP3 OH248052 2.481 5.423 0.289 -0.6064 0.2600 -0.1484 + 8678TIP3 H148053 2.461 5.470 0.370 -1.8594 1.1290 -0.9351 + 8678TIP3 H248054 2.418 5.351 0.287 0.5310 -0.7962 0.4558 + 8679TIP3 OH248055 0.392 1.929 9.446 0.0560 -0.2556 0.1477 + 8679TIP3 H148056 0.340 1.899 9.520 -0.7638 -0.4263 -0.4787 + 8679TIP3 H248057 0.425 1.848 9.405 -0.0321 -0.1926 -0.0512 + 8680TIP3 OH248058 7.405 4.643 8.203 -0.6732 -0.0632 0.2823 + 8680TIP3 H148059 7.471 4.611 8.264 -0.1038 1.3110 0.4049 + 8680TIP3 H248060 7.336 4.576 8.205 1.0923 -2.0069 -0.5667 + 8681TIP3 OH248061 3.485 4.448 6.416 0.4373 0.1389 0.3011 + 8681TIP3 H148062 3.492 4.543 6.408 -0.3880 0.1416 -0.5742 + 8681TIP3 H248063 3.468 4.433 6.509 -0.3873 0.9251 0.2931 + 8682TIP3 OH248064 6.213 6.033 0.543 0.0815 0.1074 0.7034 + 8682TIP3 H148065 6.252 6.120 0.529 -2.1220 0.9830 -0.3784 + 8682TIP3 H248066 6.175 6.038 0.631 -1.7587 0.9824 -0.1025 + 8683TIP3 OH248067 6.551 0.966 0.077 0.4389 0.4728 0.7122 + 8683TIP3 H148068 6.587 1.036 0.131 0.5329 1.4243 -0.5506 + 8683TIP3 H248069 6.533 0.895 0.139 -0.6112 1.9544 2.1869 + 8684TIP3 OH248070 1.286 0.857 1.333 0.3462 0.0810 0.4609 + 8684TIP3 H148071 1.269 0.871 1.426 -0.7468 1.7779 0.0542 + 8684TIP3 H248072 1.238 0.928 1.289 0.5761 -0.8718 -1.4155 + 8685TIP3 OH248073 2.397 0.297 8.217 0.4238 0.0216 -0.4540 + 8685TIP3 H148074 2.319 0.285 8.162 -0.2390 -0.2211 0.5020 + 8685TIP3 H248075 2.377 0.374 8.270 0.9275 0.0751 -0.3412 + 8686TIP3 OH248076 0.488 6.059 8.559 -0.0086 0.2001 -0.3868 + 8686TIP3 H148077 0.415 5.999 8.543 1.0923 -0.7019 -2.4154 + 8686TIP3 H248078 0.448 6.145 8.567 -1.4550 -0.5274 0.6339 + 8687TIP3 OH248079 1.778 0.464 8.898 0.2060 0.7688 -0.1695 + 8687TIP3 H148080 1.685 0.451 8.884 -0.1652 0.4232 2.2066 + 8687TIP3 H248081 1.801 0.539 8.843 -2.0589 2.5152 1.1133 + 8688TIP3 OH248082 7.065 1.153 3.331 0.2109 0.0969 -0.2743 + 8688TIP3 H148083 7.086 1.060 3.338 -0.1161 0.0857 0.7023 + 8688TIP3 H248084 7.123 1.195 3.394 -2.2181 0.1188 2.1370 + 8689TIP3 OH248085 6.549 0.983 9.171 0.1721 -0.4572 -0.0280 + 8689TIP3 H148086 6.488 0.910 9.158 -2.0763 1.1695 0.8430 + 8689TIP3 H248087 6.613 0.972 9.101 -0.3758 -2.9517 -0.2506 + 8690TIP3 OH248088 1.616 1.160 8.020 -0.6210 -0.2537 0.8125 + 8690TIP3 H148089 1.531 1.117 8.019 -0.8872 0.2685 0.2196 + 8690TIP3 H248090 1.651 1.142 8.107 0.0940 -3.2060 0.0329 + 8691TIP3 OH248091 0.502 0.428 1.865 -0.3086 0.1892 -0.1558 + 8691TIP3 H148092 0.503 0.361 1.797 -0.0919 -1.1542 1.1209 + 8691TIP3 H248093 0.416 0.470 1.856 -1.1770 -1.4362 0.0838 + 8692TIP3 OH248094 4.177 0.455 7.997 -0.0899 0.2110 -0.3422 + 8692TIP3 H148095 4.112 0.526 8.002 0.1384 0.4009 -0.0251 + 8692TIP3 H248096 4.219 0.466 7.912 -1.9388 -1.2088 -1.5450 + 8693TIP3 OH248097 6.685 6.766 9.242 0.0833 0.1213 0.3974 + 8693TIP3 H148098 6.621 6.814 9.188 -0.4805 0.4221 1.3092 + 8693TIP3 H248099 6.696 6.682 9.198 -1.9887 -0.4826 0.9281 + 8694TIP3 OH248100 0.025 2.120 9.048 -0.1482 -0.1639 -0.3744 + 8694TIP3 H148101 0.018 2.125 8.952 0.3772 0.2839 -0.3963 + 8694TIP3 H248102 0.110 2.078 9.063 0.4999 1.2092 -0.1009 + 8695TIP3 OH248103 4.605 2.399 8.703 0.0314 0.2379 0.1350 + 8695TIP3 H148104 4.517 2.394 8.741 -0.3470 -0.1672 -0.7822 + 8695TIP3 H248105 4.613 2.491 8.674 0.4111 0.6119 1.3666 + 8696TIP3 OH248106 7.456 2.946 7.747 -0.3403 0.0729 -0.5878 + 8696TIP3 H148107 7.482 3.038 7.750 0.5531 -0.1235 -1.4713 + 8696TIP3 H248108 7.489 2.915 7.662 -1.4966 -0.8075 -0.7350 + 8697TIP3 OH248109 6.199 7.383 7.953 0.1018 -0.3191 -0.0349 + 8697TIP3 H148110 6.180 7.476 7.966 1.5299 0.0917 -0.6558 + 8697TIP3 H248111 6.208 7.374 7.858 1.3731 -0.7756 0.1135 + 8698TIP3 OH248112 4.575 7.305 2.960 -0.1395 -0.0044 0.7639 + 8698TIP3 H148113 4.535 7.300 2.873 -0.2903 0.8797 0.7717 + 8698TIP3 H248114 4.559 7.395 2.988 -1.4979 -0.6763 2.3717 + 8699TIP3 OH248115 0.481 5.443 0.077 0.5635 -0.1233 0.0968 + 8699TIP3 H148116 0.434 5.521 0.108 0.4640 0.0994 -0.6030 + 8699TIP3 H248117 0.498 5.393 0.157 0.5218 0.5559 0.5431 + 8700TIP3 OH248118 2.607 0.700 8.760 -0.8665 -0.6109 -0.0259 + 8700TIP3 H148119 2.539 0.718 8.825 -1.2585 0.4823 -0.7060 + 8700TIP3 H248120 2.685 0.680 8.812 -1.4539 -0.8919 0.7698 + 8701TIP3 OH248121 1.104 2.673 1.385 0.0071 -0.4658 0.0660 + 8701TIP3 H148122 1.153 2.754 1.380 -0.6542 0.0658 1.6024 + 8701TIP3 H248123 1.054 2.679 1.466 0.0313 -2.4620 0.2982 + 8702TIP3 OH248124 1.514 5.650 2.102 -0.1596 0.0524 0.1441 + 8702TIP3 H148125 1.464 5.707 2.160 0.5079 -1.2781 2.1551 + 8702TIP3 H248126 1.507 5.563 2.142 1.4389 -0.6875 -1.0430 + 8703TIP3 OH248127 2.195 5.127 9.283 0.1022 -0.1579 0.3000 + 8703TIP3 H148128 2.154 5.207 9.316 2.3156 1.2515 -0.2026 + 8703TIP3 H248129 2.233 5.152 9.198 1.6548 -1.4737 0.5518 + 8704TIP3 OH248130 1.346 1.055 0.467 -0.5223 0.8644 -0.5654 + 8704TIP3 H148131 1.314 0.978 0.421 2.2247 -1.0952 0.5271 + 8704TIP3 H248132 1.328 1.038 0.559 -0.7505 2.0122 -0.3805 + 8705TIP3 OH248133 5.637 2.503 7.140 -0.1180 0.8654 -0.1777 + 8705TIP3 H148134 5.610 2.412 7.145 -1.8378 1.3953 1.9327 + 8705TIP3 H248135 5.589 2.538 7.064 0.4923 0.0660 -0.9471 + 8706TIP3 OH248136 0.996 1.320 2.534 0.5363 -0.0720 -0.5652 + 8706TIP3 H148137 1.059 1.309 2.605 1.5131 -0.1628 -1.4185 + 8706TIP3 H248138 0.917 1.274 2.564 1.1119 -0.5576 0.2324 + 8707TIP3 OH248139 7.251 2.827 0.176 0.6805 0.3435 0.2523 + 8707TIP3 H148140 7.210 2.740 0.178 -0.2016 0.6727 -1.7679 + 8707TIP3 H248141 7.267 2.844 0.084 1.6373 1.9920 0.6873 + 8708TIP3 OH248142 7.171 3.603 8.151 -0.1903 -0.3357 0.0736 + 8708TIP3 H148143 7.233 3.623 8.221 -1.7278 -0.0818 1.4293 + 8708TIP3 H248144 7.159 3.508 8.156 -0.6329 -0.2638 0.4712 + 8709TIP3 OH248145 5.495 3.899 9.350 -0.1446 -0.0150 0.3149 + 8709TIP3 H148146 5.557 3.956 9.305 -0.5425 -1.6474 -2.5633 + 8709TIP3 H248147 5.537 3.813 9.351 -0.5486 -0.2562 2.4092 + 8710TIP3 OH248148 5.801 4.175 0.436 0.2318 0.4363 0.4548 + 8710TIP3 H148149 5.754 4.214 0.510 -1.5757 2.3841 -1.5531 + 8710TIP3 H248150 5.868 4.119 0.477 -1.1490 0.7847 3.5030 + 8711TIP3 OH248151 4.001 4.255 1.125 0.0631 -0.6722 0.5514 + 8711TIP3 H148152 3.956 4.323 1.074 1.2709 -1.1458 -1.2940 + 8711TIP3 H248153 3.972 4.268 1.215 -0.7425 1.4599 0.0455 + 8712TIP3 OH248154 3.413 4.977 8.673 0.0661 -0.2431 0.4329 + 8712TIP3 H148155 3.386 4.886 8.685 0.1748 -0.0358 2.7345 + 8712TIP3 H248156 3.334 5.028 8.692 -0.2696 0.1719 -1.8147 + 8713TIP3 OH248157 6.793 3.650 0.817 0.0262 0.2454 0.0368 + 8713TIP3 H148158 6.798 3.555 0.805 0.9946 0.3967 -0.9299 + 8713TIP3 H248159 6.754 3.661 0.903 -1.9672 -1.0183 -0.6202 + 8714TIP3 OH248160 6.660 1.627 2.329 -0.1565 0.0992 0.4670 + 8714TIP3 H148161 6.703 1.681 2.263 0.5392 0.7643 1.4504 + 8714TIP3 H248162 6.716 1.551 2.339 -0.3216 -0.0573 0.2185 + 8715TIP3 OH248163 4.705 5.680 0.463 0.2715 0.7694 -0.2303 + 8715TIP3 H148164 4.614 5.704 0.481 -0.0497 1.6829 -2.6142 + 8715TIP3 H248165 4.756 5.728 0.528 -0.8932 0.7208 0.7595 + 8716TIP3 OH248166 4.850 2.906 1.690 -0.5315 -0.2464 0.6736 + 8716TIP3 H148167 4.829 2.993 1.655 1.7520 0.4178 0.7812 + 8716TIP3 H248168 4.922 2.922 1.752 -0.2670 -2.1778 0.9232 + 8717TIP3 OH248169 5.041 0.032 2.594 0.2187 0.3787 -0.1916 + 8717TIP3 H148170 4.947 0.025 2.577 -0.2779 2.4321 1.2746 + 8717TIP3 H248171 5.075 -0.055 2.574 -2.0258 -0.4969 -0.5637 + 8718TIP3 OH248172 3.537 6.393 7.763 0.0822 -0.2646 -0.2195 + 8718TIP3 H148173 3.451 6.370 7.798 0.3975 -1.4803 -0.1975 + 8718TIP3 H248174 3.517 6.441 7.682 -0.6248 1.3215 0.8552 + 8719TIP3 OH248175 6.028 3.337 9.783 -0.6551 0.8596 -0.2378 + 8719TIP3 H148176 5.968 3.411 9.792 -0.9295 0.4431 1.7655 + 8719TIP3 H248177 5.973 3.265 9.752 -0.4822 1.3060 -1.6951 + 8720TIP3 OH248178 0.416 6.447 8.327 0.5375 0.0030 -0.7565 + 8720TIP3 H148179 0.398 6.537 8.354 0.7325 -0.0819 -0.3396 + 8720TIP3 H248180 0.460 6.457 8.242 -0.7842 0.2364 -1.4481 + 8721TIP3 OH248181 6.789 2.183 6.521 0.4522 0.1941 -0.1854 + 8721TIP3 H148182 6.748 2.112 6.471 0.9911 -0.6704 0.5600 + 8721TIP3 H248183 6.720 2.248 6.533 -0.5492 -0.9656 0.5519 + 8722TIP3 OH248184 4.296 5.553 7.665 0.2690 0.1204 0.3195 + 8722TIP3 H148185 4.333 5.565 7.577 0.0269 0.7064 0.3007 + 8722TIP3 H248186 4.368 5.574 7.724 0.3955 -0.1595 0.2705 + 8723TIP3 OH248187 3.935 5.006 8.568 0.1286 0.2140 0.0673 + 8723TIP3 H148188 3.872 5.051 8.511 -0.3454 -0.4788 0.0365 + 8723TIP3 H248189 3.956 5.071 8.635 0.4868 0.9503 -0.7302 + 8724TIP3 OH248190 7.397 5.834 2.758 0.2946 0.5895 -0.5906 + 8724TIP3 H148191 7.412 5.925 2.786 1.1316 -0.1009 1.4147 + 8724TIP3 H248192 7.436 5.782 2.828 0.6781 -1.3312 -2.1713 + 8725TIP3 OH248193 6.401 5.993 2.382 -0.4260 0.1747 -0.4279 + 8725TIP3 H148194 6.400 6.089 2.376 1.3633 0.3012 0.6499 + 8725TIP3 H248195 6.402 5.975 2.476 -3.1731 -1.0185 -0.5438 + 8726TIP3 OH248196 6.154 5.343 2.345 -0.7291 -0.2955 0.3400 + 8726TIP3 H148197 6.221 5.321 2.410 0.4513 -1.4769 -1.1678 + 8726TIP3 H248198 6.134 5.259 2.303 -1.5203 0.4106 -0.7410 + 8727TIP3 OH248199 3.198 3.456 1.825 0.2330 -0.3207 -0.2072 + 8727TIP3 H148200 3.235 3.401 1.894 -0.4556 -1.9109 -1.0690 + 8727TIP3 H248201 3.268 3.462 1.760 0.4190 0.1238 0.0225 + 8728TIP3 OH248202 5.450 7.456 7.044 0.1242 -0.2322 0.1661 + 8728TIP3 H148203 5.487 7.544 7.037 -0.9739 0.4176 1.8434 + 8728TIP3 H248204 5.358 7.471 7.066 -0.4275 -1.8035 -0.9446 + 8729TIP3 OH248205 3.478 3.813 0.272 -0.2708 -0.6239 0.4883 + 8729TIP3 H148206 3.390 3.841 0.246 -0.3666 -1.2038 0.1656 + 8729TIP3 H248207 3.508 3.881 0.332 -1.3533 -0.9520 1.4445 + 8730TIP3 OH248208 7.475 6.775 7.743 -0.1892 0.3928 0.1492 + 8730TIP3 H148209 7.495 6.778 7.649 0.7668 2.5247 0.3476 + 8730TIP3 H248210 7.443 6.686 7.758 2.8660 -1.1522 -1.5466 + 8731TIP3 OH248211 3.453 0.591 3.095 0.5644 0.2346 0.1071 + 8731TIP3 H148212 3.433 0.538 3.018 0.4421 -2.0557 1.6142 + 8731TIP3 H248213 3.369 0.597 3.142 0.9068 0.4958 0.6934 + 8732TIP3 OH248214 5.134 0.670 0.176 0.0073 0.1302 -1.1888 + 8732TIP3 H148215 5.186 0.655 0.097 -0.2102 -1.2763 -1.0927 + 8732TIP3 H248216 5.161 0.757 0.206 -0.0230 0.7751 -2.8799 + 8733TIP3 OH248217 1.692 5.888 1.903 0.4578 -0.1615 0.5296 + 8733TIP3 H148218 1.744 5.842 1.837 -0.6763 -0.8009 0.0584 + 8733TIP3 H248219 1.720 5.851 1.986 1.6978 0.4503 0.4056 + 8734TIP3 OH248220 3.139 6.796 1.380 0.0367 0.3982 -0.3625 + 8734TIP3 H148221 3.053 6.825 1.349 0.5125 1.3203 -0.8579 + 8734TIP3 H248222 3.129 6.701 1.394 -0.6266 0.2131 -1.9177 + 8735TIP3 OH248223 1.823 1.598 9.901 -0.1837 0.0271 0.7963 + 8735TIP3 H148224 1.867 1.585 9.817 -0.3231 0.4040 0.6669 + 8735TIP3 H248225 1.860 1.529 9.957 -0.2509 -0.3610 0.3693 + 8736TIP3 OH248226 0.084 6.559 0.410 0.7329 -0.1270 -0.1847 + 8736TIP3 H148227 0.116 6.624 0.347 1.3339 -0.8613 -0.6450 + 8736TIP3 H248228 0.129 6.478 0.386 1.0791 -0.3880 1.2748 + 8737TIP3 OH248229 0.807 6.643 7.147 0.1542 -0.4248 -0.1577 + 8737TIP3 H148230 0.757 6.706 7.096 -0.9413 -2.1478 -1.3494 + 8737TIP3 H248231 0.888 6.630 7.098 -0.1144 -0.7601 -0.5166 + 8738TIP3 OH248232 6.807 4.906 7.445 -0.5977 0.2497 -0.3138 + 8738TIP3 H148233 6.878 4.948 7.494 -0.1023 -1.5726 0.6423 + 8738TIP3 H248234 6.727 4.930 7.492 -0.3603 0.3759 0.0333 + 8739TIP3 OH248235 5.872 0.799 1.361 -0.2389 -0.0353 -0.5569 + 8739TIP3 H148236 5.853 0.869 1.298 -1.4349 0.7885 0.6510 + 8739TIP3 H248237 5.889 0.845 1.443 0.8272 -1.1080 -0.1417 + 8740TIP3 OH248238 0.212 0.597 2.661 -0.1946 0.0431 -0.3091 + 8740TIP3 H148239 0.200 0.682 2.702 0.0969 -0.2425 0.3867 + 8740TIP3 H248240 0.190 0.534 2.729 -1.5258 -0.4576 -1.1440 + 8741TIP3 OH248241 5.365 0.739 8.065 -0.0408 0.8810 0.2354 + 8741TIP3 H148242 5.320 0.667 8.109 0.5820 0.3147 -0.0260 + 8741TIP3 H248243 5.371 0.808 8.131 -0.5484 0.6521 0.5266 + 8742TIP3 OH248244 2.559 4.677 7.189 -0.1988 0.1986 -0.1455 + 8742TIP3 H148245 2.571 4.772 7.190 0.8252 0.1033 -1.2628 + 8742TIP3 H248246 2.586 4.650 7.102 -2.1030 -0.9410 -0.4506 + 8743TIP3 OH248247 1.534 2.563 2.500 0.0150 -0.1422 -0.0569 + 8743TIP3 H148248 1.617 2.561 2.452 0.0788 -0.0412 0.0464 + 8743TIP3 H248249 1.541 2.641 2.556 -0.6156 0.5204 -0.8744 + 8744TIP3 OH248250 3.395 2.230 1.240 0.1986 -0.3812 0.4813 + 8744TIP3 H148251 3.433 2.168 1.178 -0.7474 0.5727 -1.1111 + 8744TIP3 H248252 3.342 2.289 1.186 -1.7245 -0.2982 2.3398 + 8745TIP3 OH248253 4.351 2.348 7.382 0.1629 0.2007 0.0810 + 8745TIP3 H148254 4.363 2.440 7.359 1.1092 0.1172 0.1790 + 8745TIP3 H248255 4.415 2.333 7.452 -0.9940 -0.1646 1.0951 + 8746TIP3 OH248256 4.407 2.864 2.304 0.2319 0.6198 -0.7220 + 8746TIP3 H148257 4.349 2.927 2.260 -0.2388 0.5178 -0.2573 + 8746TIP3 H248258 4.438 2.807 2.234 -0.5812 0.4060 -0.9231 + 8747TIP3 OH248259 3.699 4.272 2.149 -0.3303 -0.1578 0.1330 + 8747TIP3 H148260 3.707 4.350 2.094 -0.8201 -0.5726 -0.5464 + 8747TIP3 H248261 3.744 4.203 2.099 -1.0142 -0.6015 0.1125 + 8748TIP3 OH248262 0.251 2.573 9.012 -0.2438 -0.6131 -0.0053 + 8748TIP3 H148263 0.205 2.497 8.977 -0.0731 0.1250 -1.9578 + 8748TIP3 H248264 0.339 2.568 8.974 -0.7004 1.3597 -1.5028 + 8749TIP3 OH248265 3.697 4.310 1.090 0.6733 -0.4642 0.8822 + 8749TIP3 H148266 3.709 4.289 1.183 0.6705 -0.6458 0.8419 + 8749TIP3 H248267 3.662 4.230 1.051 -0.0123 -0.1579 0.8622 + 8750TIP3 OH248268 6.546 3.748 8.976 -0.6510 0.7912 0.1722 + 8750TIP3 H148269 6.469 3.701 9.005 -0.8315 1.8708 1.5715 + 8750TIP3 H248270 6.533 3.762 8.883 -1.9646 0.6311 0.3238 + 8751TIP3 OH248271 0.127 7.505 9.271 0.3376 0.6396 -0.0788 + 8751TIP3 H148272 0.182 7.447 9.324 -0.1495 -0.7667 -1.0507 + 8751TIP3 H248273 0.068 7.446 9.223 -0.5444 1.9729 -0.7147 + 8752TIP3 OH248274 2.722 6.541 7.012 -0.0874 -0.7066 -0.5652 + 8752TIP3 H148275 2.769 6.541 7.095 -0.0688 -1.1070 -0.5718 + 8752TIP3 H248276 2.757 6.616 6.964 0.3151 -0.8113 -0.4415 + 8753TIP3 OH248277 0.008 0.990 7.011 0.1800 -0.0486 -0.3169 + 8753TIP3 H148278 0.085 0.984 7.067 -0.4726 0.3738 0.6529 + 8753TIP3 H248279 -0.058 0.936 7.055 -0.2577 0.0549 -0.8278 + 8754TIP3 OH248280 3.605 1.275 9.900 -0.4379 0.4828 -0.1288 + 8754TIP3 H148281 3.601 1.371 9.899 -0.1355 0.5290 -2.4626 + 8754TIP3 H248282 3.616 1.251 9.809 -1.3001 -1.8382 0.3166 + 8755TIP3 OH248283 0.094 2.243 7.873 -0.4896 -0.5112 0.8701 + 8755TIP3 H148284 0.092 2.223 7.779 1.3614 -0.8536 0.8513 + 8755TIP3 H248285 0.010 2.213 7.906 -1.6647 0.6873 -0.8599 + 8756TIP3 OH248286 5.119 1.605 0.132 -0.4184 0.4756 -0.5064 + 8756TIP3 H148287 5.077 1.520 0.151 -2.5960 1.4860 -0.4601 + 8756TIP3 H248288 5.101 1.619 0.039 0.9061 0.4139 -0.7863 + 8757TIP3 OH248289 1.281 4.606 7.728 -0.1191 -0.1428 -0.0951 + 8757TIP3 H148290 1.209 4.569 7.779 0.4587 -0.7043 0.3358 + 8757TIP3 H248291 1.297 4.541 7.659 -0.8224 0.5590 -0.9419 + 8758TIP3 OH248292 1.358 1.253 2.485 0.5862 0.5207 -0.0747 + 8758TIP3 H148293 1.271 1.245 2.524 -0.2581 3.6181 -0.9972 + 8758TIP3 H248294 1.415 1.275 2.558 0.4824 -0.7631 0.4181 + 8759TIP3 OH248295 3.963 2.562 6.785 -0.4191 0.2254 0.3919 + 8759TIP3 H148296 4.054 2.590 6.780 -0.7061 1.1722 0.2170 + 8759TIP3 H248297 3.916 2.621 6.726 -1.1923 -0.0587 0.6999 + 8760TIP3 OH248298 4.495 2.266 7.117 -0.1112 -0.1624 0.3712 + 8760TIP3 H148299 4.429 2.334 7.132 1.1715 0.8843 1.5482 + 8760TIP3 H248300 4.567 2.312 7.074 0.1593 -1.1359 -0.2514 + 8761TIP3 OH248301 6.937 5.519 9.697 -0.4435 0.2979 0.4624 + 8761TIP3 H148302 6.946 5.614 9.699 -2.3296 0.6505 -2.1931 + 8761TIP3 H248303 6.886 5.497 9.775 -0.5576 1.5364 0.7472 + 8762TIP3 OH248304 3.500 6.698 7.876 0.0757 -0.0539 0.3666 + 8762TIP3 H148305 3.525 6.616 7.833 -0.1195 -0.8757 1.7608 + 8762TIP3 H248306 3.517 6.682 7.969 1.1505 1.9090 0.5598 + 8763TIP3 OH248307 2.668 6.209 9.368 0.6447 -0.6001 0.1883 + 8763TIP3 H148308 2.662 6.127 9.416 0.6500 -1.8951 -1.8969 + 8763TIP3 H248309 2.693 6.183 9.279 -1.5810 1.4192 -1.1564 + 8764TIP3 OH248310 0.821 5.737 7.116 -0.0748 0.1360 0.0360 + 8764TIP3 H148311 0.728 5.744 7.136 0.2459 1.6057 1.1907 + 8764TIP3 H248312 0.836 5.643 7.103 -1.9370 0.0040 -1.4672 + 8765TIP3 OH248313 1.936 4.739 2.006 0.2115 0.1932 0.2124 + 8765TIP3 H148314 1.939 4.644 1.997 -0.2780 0.0008 1.7183 + 8765TIP3 H248315 1.984 4.756 2.087 0.2347 1.2245 -0.0096 + 8766TIP3 OH248316 6.538 6.289 2.131 0.7020 -0.0185 0.6280 + 8766TIP3 H148317 6.606 6.319 2.071 -0.7613 1.8996 -0.1773 + 8766TIP3 H248318 6.474 6.246 2.075 -0.1626 0.8491 0.9146 + 8767TIP3 OH248319 0.818 2.405 7.972 -0.0188 0.1520 0.2610 + 8767TIP3 H148320 0.761 2.328 7.976 0.4034 -0.1326 1.0145 + 8767TIP3 H248321 0.905 2.370 7.955 -0.0838 0.6062 -1.1356 + 8768TIP3 OH248322 6.102 5.228 0.530 -0.4496 0.7475 0.7323 + 8768TIP3 H148323 6.092 5.300 0.468 1.6156 -1.3779 -2.3690 + 8768TIP3 H248324 6.014 5.191 0.537 -1.0474 2.0432 0.4369 + 8769TIP3 OH248325 4.123 7.470 9.643 0.0549 0.2275 0.1979 + 8769TIP3 H148326 4.087 7.552 9.678 -0.2897 0.6057 -0.9872 + 8769TIP3 H248327 4.182 7.439 9.711 1.8387 2.5536 -0.1536 + 8770TIP3 OH248328 7.332 6.497 1.486 -0.4251 0.6139 0.0476 + 8770TIP3 H148329 7.312 6.522 1.576 -0.8232 -0.0336 0.1492 + 8770TIP3 H248330 7.376 6.573 1.449 1.6204 0.1709 1.4134 + 8771TIP3 OH248331 7.391 5.717 0.122 -0.9493 0.2241 -0.3500 + 8771TIP3 H148332 7.327 5.781 0.091 -0.9648 0.4758 0.1933 + 8771TIP3 H248333 7.351 5.680 0.201 -1.5562 -1.4366 -1.3863 + 8772TIP3 OH248334 2.241 5.891 7.433 -0.0381 -0.2325 -0.7940 + 8772TIP3 H148335 2.328 5.931 7.426 0.1937 -0.8189 -1.4047 + 8772TIP3 H248336 2.221 5.862 7.344 -0.8712 -0.0895 -0.6597 + 8773TIP3 OH248337 0.506 2.532 2.633 0.5993 0.0871 -0.2736 + 8773TIP3 H148338 0.492 2.586 2.556 0.4485 -1.5073 -1.4051 + 8773TIP3 H248339 0.420 2.526 2.674 0.7040 1.0321 0.1046 + 8774TIP3 OH248340 5.613 3.248 1.892 0.1271 -0.1039 0.3926 + 8774TIP3 H148341 5.550 3.182 1.862 0.5708 -0.8001 0.9495 + 8774TIP3 H248342 5.615 3.236 1.987 1.9319 -0.8660 0.2932 + 8775TIP3 OH248343 2.995 7.440 1.536 -0.2302 -0.0814 -0.1258 + 8775TIP3 H148344 3.007 7.501 1.609 -1.7671 0.8013 -0.5720 + 8775TIP3 H248345 3.046 7.362 1.561 2.5344 1.6428 0.0785 + 8776TIP3 OH248346 4.458 4.024 7.799 0.0474 -0.2248 0.5555 + 8776TIP3 H148347 4.410 4.104 7.779 0.0821 -0.4164 -0.3353 + 8776TIP3 H248348 4.521 4.015 7.727 1.5056 0.0771 1.7420 + 8777TIP3 OH248349 4.822 7.251 3.087 -0.2998 -0.1635 0.0494 + 8777TIP3 H148350 4.908 7.264 3.047 -0.5976 -1.0445 -0.9338 + 8777TIP3 H248351 4.760 7.267 3.015 -1.0539 1.8522 1.0708 + 8778TIP3 OH248352 2.197 0.737 1.880 0.1612 -0.2613 0.1256 + 8778TIP3 H148353 2.203 0.832 1.893 2.0719 -0.2154 -0.8312 + 8778TIP3 H248354 2.188 0.702 1.968 -0.5775 0.7831 0.4982 + 8779TIP3 OH248355 0.869 2.066 1.890 -0.0705 0.1012 -0.4010 + 8779TIP3 H148356 0.780 2.091 1.864 -0.5930 -1.0579 0.1525 + 8779TIP3 H248357 0.913 2.148 1.908 -1.0166 0.7056 -0.7600 + 8780TIP3 OH248358 0.447 7.572 8.537 -0.8962 -0.0821 -0.8283 + 8780TIP3 H148359 0.406 7.486 8.545 -1.5129 0.3834 3.0447 + 8780TIP3 H248360 0.376 7.634 8.551 -0.0731 0.9954 -1.2476 + 8781TIP3 OH248361 0.692 2.311 1.860 -0.3344 -0.0497 -0.1173 + 8781TIP3 H148362 0.663 2.401 1.842 -0.6135 -0.3974 -1.5305 + 8781TIP3 H248363 0.742 2.318 1.941 -0.4893 1.3561 -0.1108 + 8782TIP3 OH248364 2.153 1.568 8.657 -0.8565 0.4582 0.0011 + 8782TIP3 H148365 2.200 1.532 8.732 -1.8157 -0.1703 0.3204 + 8782TIP3 H248366 2.218 1.623 8.612 -0.0738 0.2913 0.8932 + 8783TIP3 OH248367 3.394 4.009 2.377 -0.2140 -0.0333 -0.0192 + 8783TIP3 H148368 3.358 3.963 2.301 -0.6902 0.4862 -0.1093 + 8783TIP3 H248369 3.454 3.946 2.417 0.5740 -0.0815 -1.2242 + 8784TIP3 OH248370 3.840 5.249 9.492 0.1022 -0.9358 -0.2538 + 8784TIP3 H148371 3.861 5.341 9.510 4.4321 -1.4540 -1.5425 + 8784TIP3 H248372 3.827 5.211 9.579 -2.4555 0.8863 0.2896 + 8785TIP3 OH248373 5.218 3.648 1.009 -0.1789 0.2447 0.0154 + 8785TIP3 H148374 5.266 3.635 0.927 -0.3201 0.3023 -0.0763 + 8785TIP3 H248375 5.200 3.559 1.041 0.1883 0.2249 0.1662 + 8786TIP3 OH248376 1.609 1.116 7.626 -0.3825 0.1688 0.1448 + 8786TIP3 H148377 1.534 1.134 7.569 -0.4692 -1.6557 -0.4020 + 8786TIP3 H248378 1.627 1.023 7.612 2.6017 0.7459 -0.4534 + 8787TIP3 OH248379 3.248 7.410 6.937 0.1913 0.5810 -0.4738 + 8787TIP3 H148380 3.222 7.409 7.029 0.0955 -0.6383 -0.5043 + 8787TIP3 H248381 3.167 7.390 6.889 0.5121 -0.0805 -0.7460 + 8788TIP3 OH248382 5.158 3.036 2.343 0.0833 0.2993 0.9573 + 8788TIP3 H148383 5.181 3.087 2.265 1.2992 -2.3150 -0.5175 + 8788TIP3 H248384 5.063 3.042 2.348 -0.0975 -0.0065 -1.1778 + 8789TIP3 OH248385 3.416 5.872 8.458 0.5840 -0.7145 -0.1866 + 8789TIP3 H148386 3.401 5.966 8.444 -0.1754 -0.5010 1.7203 + 8789TIP3 H248387 3.431 5.837 8.371 -1.4909 0.7812 -1.2403 + 8790TIP3 OH248388 0.470 3.444 3.527 0.3982 0.3010 -0.5799 + 8790TIP3 H148389 0.378 3.470 3.537 0.0522 -0.7933 -0.7974 + 8790TIP3 H248390 0.503 3.501 3.458 -0.3774 0.1028 -1.1391 + 8791TIP3 OH248391 0.812 4.438 1.607 -0.4757 -0.2122 0.3307 + 8791TIP3 H148392 0.854 4.521 1.630 -0.2540 -0.0203 -0.7302 + 8791TIP3 H248393 0.834 4.379 1.679 0.4233 0.2955 0.4778 + 8792TIP3 OH248394 6.763 7.556 8.121 -0.1455 -0.0807 -0.4255 + 8792TIP3 H148395 6.724 7.563 8.034 0.0928 -2.2328 -0.7469 + 8792TIP3 H248396 6.767 7.462 8.138 1.5515 0.2211 1.1146 + 8793TIP3 OH248397 3.333 0.897 1.434 -0.1793 -0.0873 0.0097 + 8793TIP3 H148398 3.328 0.988 1.406 -1.1752 0.9803 3.2488 + 8793TIP3 H248399 3.260 0.854 1.389 -0.6025 1.0373 -0.4124 + 8794TIP3 OH248400 4.285 3.226 7.418 0.2887 -0.7480 0.2697 + 8794TIP3 H148401 4.372 3.254 7.447 -0.1957 3.3834 -1.6438 + 8794TIP3 H248402 4.296 3.207 7.325 -1.1108 1.9901 -0.5590 + 8795TIP3 OH248403 1.606 6.440 2.454 0.0273 0.0546 0.0567 + 8795TIP3 H148404 1.552 6.423 2.532 1.3284 1.5978 1.3806 + 8795TIP3 H248405 1.683 6.385 2.467 0.9504 1.4503 0.6877 + 8796TIP3 OH248406 6.164 6.846 1.564 -0.2992 -0.8611 0.2476 + 8796TIP3 H148407 6.226 6.854 1.636 -0.7753 -1.6113 0.7586 + 8796TIP3 H248408 6.151 6.936 1.534 1.2168 -0.7160 -0.0523 + 8797TIP3 OH248409 6.801 3.115 2.159 0.0335 -0.1259 -0.0179 + 8797TIP3 H148410 6.867 3.173 2.122 0.1617 -0.7107 -0.7250 + 8797TIP3 H248411 6.831 3.098 2.249 -0.0521 0.9554 0.2308 + 8798TIP3 OH248412 6.178 6.181 1.286 -0.1496 0.3679 0.2345 + 8798TIP3 H148413 6.084 6.191 1.296 0.0393 1.0109 1.8080 + 8798TIP3 H248414 6.195 6.088 1.304 -0.4829 0.2405 -0.1135 + 8799TIP3 OH248415 3.184 0.657 9.930 -0.1593 0.7246 -0.1964 + 8799TIP3 H148416 3.124 0.593 9.969 -0.9053 -0.0181 -2.4362 + 8799TIP3 H248417 3.139 0.688 9.852 1.2091 2.2668 -0.4162 + 8800TIP3 OH248418 1.177 4.126 1.769 0.0008 0.0414 0.1207 + 8800TIP3 H148419 1.167 4.082 1.685 -0.6486 2.1614 -0.9873 + 8800TIP3 H248420 1.266 4.106 1.797 0.3632 -0.3799 -1.2719 + 8801TIP3 OH248421 0.140 3.268 9.017 0.0190 -0.3626 0.2793 + 8801TIP3 H148422 0.108 3.200 9.077 -0.1036 0.3399 1.0268 + 8801TIP3 H248423 0.169 3.219 8.940 1.3467 -1.4274 1.3831 + 8802TIP3 OH248424 6.227 5.384 7.897 -0.1743 1.0152 -0.1093 + 8802TIP3 H148425 6.213 5.385 7.803 0.5966 1.8985 -0.2265 + 8802TIP3 H248426 6.158 5.439 7.933 -1.0407 -0.0678 -0.0508 + 8803TIP3 OH248427 4.422 3.023 9.371 -0.1472 -0.2183 0.1668 + 8803TIP3 H148428 4.402 2.951 9.311 -0.1716 -0.3216 0.2984 + 8803TIP3 H248429 4.349 3.023 9.433 -0.3172 0.1331 -0.0290 + 8804TIP3 OH248430 5.828 6.116 9.261 0.4224 0.1346 -0.2087 + 8804TIP3 H148431 5.766 6.189 9.251 0.8450 0.6698 0.8743 + 8804TIP3 H248432 5.910 6.149 9.226 0.3698 -0.1798 -0.6295 + 8805TIP3 OH248433 7.321 6.231 1.282 -0.0796 -0.1988 0.7211 + 8805TIP3 H148434 7.252 6.178 1.243 0.9810 -1.9221 1.0575 + 8805TIP3 H248435 7.311 6.219 1.377 -0.0181 0.4655 0.8176 + 8806TIP3 OH248436 2.583 7.155 0.954 0.0953 0.6541 0.0395 + 8806TIP3 H148437 2.506 7.183 0.904 -0.8395 2.1984 2.1896 + 8806TIP3 H248438 2.646 7.226 0.943 0.0782 0.7633 0.6199 + 8807TIP3 OH248439 0.212 2.942 8.138 -0.6193 0.6980 0.1603 + 8807TIP3 H148440 0.236 2.864 8.188 0.3506 0.6747 -0.3136 + 8807TIP3 H248441 0.133 2.916 8.090 0.9217 -0.8181 -1.7438 + 8808TIP3 OH248442 3.403 6.077 2.262 -0.4608 0.0791 -0.1507 + 8808TIP3 H148443 3.440 5.991 2.280 0.4887 0.5107 -0.0095 + 8808TIP3 H248444 3.321 6.079 2.312 1.4299 0.7498 3.1834 + 8809TIP3 OH248445 7.241 7.037 0.048 -0.1009 0.6074 0.0576 + 8809TIP3 H148446 7.191 7.054 -0.032 -0.5393 -1.3280 -0.1091 + 8809TIP3 H248447 7.176 7.010 0.112 0.6526 -2.2756 -0.2498 + 8810TIP3 OH248448 7.223 0.063 1.130 -0.2124 -0.2767 0.2937 + 8810TIP3 H148449 7.193 0.058 1.039 -0.0652 1.9010 0.0814 + 8810TIP3 H248450 7.151 0.106 1.176 1.2658 2.3542 0.3461 + 8811TIP3 OH248451 2.028 6.696 7.084 0.3060 -0.7986 -0.3882 + 8811TIP3 H148452 1.989 6.783 7.079 1.5161 -0.2807 -1.0087 + 8811TIP3 H248453 1.975 6.650 7.150 0.4228 0.8092 0.8838 + 8812TIP3 OH248454 6.161 4.561 2.504 -0.0739 0.5712 0.1668 + 8812TIP3 H148455 6.123 4.502 2.569 1.0796 0.4934 0.8063 + 8812TIP3 H248456 6.113 4.542 2.423 -0.9930 0.1039 0.7975 + 8813TIP3 OH248457 4.587 5.453 9.599 0.3364 0.2001 -0.4876 + 8813TIP3 H148458 4.613 5.541 9.572 -0.6305 1.2341 1.7539 + 8813TIP3 H248459 4.606 5.398 9.522 2.3672 2.0651 -1.4292 + 8814TIP3 OH248460 5.355 0.748 1.498 0.1560 0.1040 -0.2164 + 8814TIP3 H148461 5.365 0.656 1.523 1.3237 0.1905 -0.2845 + 8814TIP3 H248462 5.425 0.763 1.434 0.5351 1.2569 0.4363 + 8815TIP3 OH248463 3.109 2.181 9.803 0.4380 0.1061 0.2017 + 8815TIP3 H148464 3.199 2.153 9.820 0.1910 0.2686 1.9277 + 8815TIP3 H248465 3.056 2.104 9.819 0.2979 -0.1690 -1.4529 + 8816TIP3 OH248466 0.612 7.271 1.969 0.3466 -0.3794 0.3200 + 8816TIP3 H148467 0.588 7.334 2.038 0.9400 -0.5089 0.6514 + 8816TIP3 H248468 0.683 7.314 1.922 -0.0303 -0.3103 -0.1933 + 8817TIP3 OH248469 1.637 4.191 0.451 -0.2202 -0.0363 -0.0878 + 8817TIP3 H148470 1.614 4.235 0.533 -0.0907 0.9897 -0.5814 + 8817TIP3 H248471 1.587 4.238 0.384 0.7441 0.0640 -0.7645 + 8818TIP3 OH248472 5.831 5.421 2.754 -0.4987 -0.2629 -0.5323 + 8818TIP3 H148473 5.839 5.510 2.788 -0.7524 -0.1970 -0.6401 + 8818TIP3 H248474 5.737 5.402 2.758 -0.3814 -0.7400 0.0258 + 8819TIP3 OH248475 2.192 5.153 9.722 0.4159 0.1211 0.1062 + 8819TIP3 H148476 2.242 5.077 9.750 0.6782 0.1275 -0.3335 + 8819TIP3 H248477 2.147 5.124 9.643 -1.4838 -0.3595 1.3053 + 8820TIP3 OH248478 0.664 6.498 8.735 0.4449 -0.4506 -0.1035 + 8820TIP3 H148479 0.617 6.432 8.684 1.3615 -1.4978 0.3647 + 8820TIP3 H248480 0.611 6.578 8.726 -0.2007 -1.0044 -1.4293 + 8821TIP3 OH248481 2.444 0.942 6.992 -0.8843 -0.0214 -0.0419 + 8821TIP3 H148482 2.510 1.001 6.955 -1.1231 0.1310 -0.2334 + 8821TIP3 H248483 2.492 0.862 7.012 -0.2525 0.7243 1.5633 + 8822TIP3 OH248484 5.745 6.864 1.217 -0.0413 -0.3286 -0.1374 + 8822TIP3 H148485 5.659 6.854 1.259 0.7114 -0.0693 1.5444 + 8822TIP3 H248486 5.790 6.929 1.271 1.6542 -1.3681 -0.2490 + 8823TIP3 OH248487 2.585 4.247 1.950 1.0521 -0.1824 0.1544 + 8823TIP3 H148488 2.569 4.161 1.990 1.9430 -0.1548 0.5948 + 8823TIP3 H248489 2.560 4.309 2.018 2.0479 -0.1281 0.4921 + 8824TIP3 OH248490 0.793 6.033 2.800 -0.3618 -0.0009 0.3967 + 8824TIP3 H148491 0.878 6.074 2.783 -0.1761 -0.3661 0.4396 + 8824TIP3 H248492 0.752 6.090 2.864 -0.5390 0.6865 -0.3155 + 8825TIP3 OH248493 6.798 4.757 0.216 0.1407 0.6085 -0.3340 + 8825TIP3 H148494 6.751 4.740 0.298 1.5371 -1.3924 0.1248 + 8825TIP3 H248495 6.864 4.822 0.239 -0.5243 1.2882 -0.2988 + 8826TIP3 OH248496 5.319 6.866 9.965 0.1183 -0.0815 -0.0216 + 8826TIP3 H148497 5.278 6.878 9.879 -0.9682 0.3034 0.5354 + 8826TIP3 H248498 5.268 6.921 10.024 -1.9695 -3.5314 1.7374 + 8827TIP3 OH248499 0.642 6.813 8.285 0.3730 -0.5578 -0.4285 + 8827TIP3 H148500 0.672 6.848 8.201 -0.5102 1.3219 -0.0043 + 8827TIP3 H248501 0.551 6.842 8.292 0.0493 -1.7469 0.6365 + 8828TIP3 OH248502 4.685 1.109 8.507 -0.4902 0.6583 0.1010 + 8828TIP3 H148503 4.738 1.066 8.573 -0.5038 1.0177 0.3502 + 8828TIP3 H248504 4.622 1.043 8.478 0.0081 0.2672 -0.1028 + 8829TIP3 OH248505 7.550 2.223 9.714 -0.1251 0.8887 0.7234 + 8829TIP3 H148506 7.492 2.189 9.783 0.2047 -1.1838 0.0357 + 8829TIP3 H248507 7.633 2.177 9.728 0.1154 0.8678 -0.7141 + 8830TIP3 OH248508 5.950 6.038 1.537 -0.0975 0.6106 0.3523 + 8830TIP3 H148509 5.951 5.956 1.586 -0.7344 -0.4996 -1.3845 + 8830TIP3 H248510 6.042 6.055 1.517 -0.0603 -0.7464 -0.8661 + 8831TIP3 OH248511 4.050 6.710 8.716 0.3076 -0.3708 0.4619 + 8831TIP3 H148512 4.006 6.752 8.790 -0.1788 -0.4874 0.2408 + 8831TIP3 H248513 4.058 6.779 8.651 -1.5634 -0.8966 -0.3681 + 8832TIP3 OH248514 4.624 0.429 9.031 0.4309 -0.3682 -0.5169 + 8832TIP3 H148515 4.612 0.399 8.941 0.2288 0.0756 -0.6371 + 8832TIP3 H248516 4.538 0.463 9.057 1.1557 2.0522 -1.0987 + 8833TIP3 OH248517 5.203 2.951 8.155 -0.2459 0.1910 0.5977 + 8833TIP3 H148518 5.120 2.953 8.107 0.5755 -0.4217 -0.9265 + 8833TIP3 H248519 5.184 2.898 8.232 -0.9224 -1.2773 -0.5204 + 8834TIP3 OH248520 5.008 3.510 1.915 -0.0386 -0.6266 0.5445 + 8834TIP3 H148521 4.955 3.494 1.837 0.9653 -0.9058 -0.1077 + 8834TIP3 H248522 4.973 3.450 1.981 -0.4125 -0.9377 0.0672 + 8835TIP3 OH248523 4.912 4.306 1.689 -0.3727 -0.1627 -0.3506 + 8835TIP3 H148524 4.955 4.386 1.719 0.7404 -0.9956 0.3552 + 8835TIP3 H248525 4.819 4.320 1.710 -1.0202 2.6323 -3.9763 + 8836TIP3 OH248526 6.050 3.075 2.821 -0.3066 0.2919 -0.6621 + 8836TIP3 H148527 6.094 3.083 2.906 0.5778 -1.5012 -0.9042 + 8836TIP3 H248528 6.046 3.164 2.787 0.2252 0.9058 0.8195 + 8837TIP3 OH248529 3.460 4.389 1.336 0.2667 0.1003 0.3708 + 8837TIP3 H148530 3.412 4.310 1.362 0.7994 0.0337 1.1821 + 8837TIP3 H248531 3.546 4.380 1.377 0.1731 1.3359 0.8901 + 8838TIP3 OH248532 0.363 1.720 8.887 -0.1550 0.4593 0.3289 + 8838TIP3 H148533 0.415 1.653 8.843 0.8124 1.5520 -0.2150 + 8838TIP3 H248534 0.280 1.720 8.839 0.5642 1.0175 -0.9619 + 8839TIP3 OH248535 5.902 5.993 7.592 0.0791 0.6111 0.1655 + 8839TIP3 H148536 5.848 5.942 7.652 -1.3516 0.6630 -1.0446 + 8839TIP3 H248537 5.853 6.073 7.577 -0.0724 0.2034 -1.8037 + 8840TIP3 OH248538 2.125 5.347 1.630 -0.5817 -0.5712 0.0601 + 8840TIP3 H148539 2.166 5.268 1.595 0.1705 -0.5010 0.7702 + 8840TIP3 H248540 2.041 5.353 1.583 0.4175 -0.4312 -1.8057 + 8841TIP3 OH248541 3.452 2.035 2.856 0.0195 -1.0690 0.4591 + 8841TIP3 H148542 3.453 2.057 2.763 1.2020 1.1242 0.9022 + 8841TIP3 H248543 3.378 2.085 2.891 -0.0307 -1.3785 0.7967 + 8842TIP3 OH248544 3.456 6.895 1.994 0.2491 -0.8725 -0.0915 + 8842TIP3 H148545 3.428 6.893 2.085 -0.0773 3.5626 0.1354 + 8842TIP3 H248546 3.476 6.987 1.977 -2.2078 -0.9448 -5.2218 + 8843TIP3 OH248547 3.515 7.066 8.690 -0.5079 -0.0960 0.1664 + 8843TIP3 H148548 3.491 7.155 8.718 1.4547 -0.5151 3.8647 + 8843TIP3 H248549 3.473 7.009 8.754 1.9027 -1.4398 0.6716 + 8844TIP3 OH248550 6.961 2.872 7.320 0.1520 0.6175 -0.9055 + 8844TIP3 H148551 6.929 2.839 7.403 -0.0256 0.3466 -1.0812 + 8844TIP3 H248552 6.913 2.822 7.253 0.6134 0.5207 -1.1694 + 8845TIP3 OH248553 2.854 5.223 2.689 0.4810 0.8267 -0.4420 + 8845TIP3 H148554 2.888 5.291 2.746 0.5301 -0.2087 0.8101 + 8845TIP3 H248555 2.848 5.145 2.744 -0.0300 -0.0737 -1.6962 + 8846TIP3 OH248556 3.466 4.587 8.263 0.0527 -0.6387 -1.1128 + 8846TIP3 H148557 3.396 4.522 8.253 0.1808 -0.8856 -0.4346 + 8846TIP3 H248558 3.426 4.670 8.235 -0.1986 -0.9508 -1.6998 + 8847TIP3 OH248559 2.545 0.647 7.490 0.2930 -0.2769 0.0914 + 8847TIP3 H148560 2.582 0.706 7.425 0.2673 -1.8853 -1.4389 + 8847TIP3 H248561 2.467 0.611 7.448 -2.1465 1.6798 2.5583 + 8848TIP3 OH248562 4.079 5.212 7.550 0.2092 -0.0673 -0.3344 + 8848TIP3 H148563 4.144 5.152 7.587 0.3531 -0.4381 -1.1470 + 8848TIP3 H248564 3.996 5.184 7.587 0.4466 0.0824 0.3172 + 8849TIP3 OH248565 1.724 5.659 2.993 -0.1575 0.2339 -0.4560 + 8849TIP3 H148566 1.676 5.613 2.924 -0.8763 -0.3711 0.4139 + 8849TIP3 H248567 1.676 5.741 3.004 -1.3785 -0.5899 0.7694 + 8850TIP3 OH248568 2.462 1.211 8.721 0.1570 -0.8589 -0.7651 + 8850TIP3 H148569 2.489 1.131 8.677 1.6015 0.7110 -2.9080 + 8850TIP3 H248570 2.377 1.232 8.683 0.5182 -0.5354 -1.4056 + 8851TIP3 OH248571 3.954 7.265 2.450 -0.1701 -0.1118 0.0432 + 8851TIP3 H148572 3.899 7.294 2.377 0.8743 -0.4364 -0.9023 + 8851TIP3 H248573 3.961 7.170 2.439 -0.2048 -0.2025 0.7278 + 8852TIP3 OH248574 1.141 1.896 1.161 -0.0906 -0.0765 0.5681 + 8852TIP3 H148575 1.165 1.814 1.203 -1.7459 -1.3289 -0.7826 + 8852TIP3 H248576 1.224 1.942 1.149 0.6279 -0.3413 3.6446 + 8853TIP3 OH248577 4.971 6.010 1.654 -0.3903 0.2104 0.1053 + 8853TIP3 H148578 5.066 5.997 1.659 -0.3405 -0.3714 -1.7144 + 8853TIP3 H248579 4.937 5.926 1.624 -1.5462 0.3142 1.0527 + 8854TIP3 OH248580 4.002 4.269 7.763 -1.0049 0.2603 0.0653 + 8854TIP3 H148581 3.984 4.255 7.856 -1.8055 -1.0164 -0.2590 + 8854TIP3 H248582 4.076 4.329 7.762 0.7724 -1.7331 1.5965 + 8855TIP3 OH248583 4.779 3.990 0.329 0.3566 -0.0830 -0.9320 + 8855TIP3 H148584 4.710 3.997 0.396 1.0680 -0.1879 -0.1658 + 8855TIP3 H248585 4.748 4.045 0.257 -0.1655 0.4959 -0.2851 + 8856TIP3 OH248586 6.482 7.067 0.854 0.2691 0.5364 -0.4000 + 8856TIP3 H148587 6.401 7.118 0.850 0.4453 0.8315 -0.2301 + 8856TIP3 H248588 6.454 6.977 0.838 0.1212 0.8245 -1.9272 + 8857TIP3 OH248589 2.979 5.699 0.186 -0.2868 -0.1230 -0.1188 + 8857TIP3 H148590 3.038 5.774 0.190 0.6385 -0.8577 0.5752 + 8857TIP3 H248591 2.892 5.737 0.178 0.1844 1.0127 -0.0203 + 8858TIP3 OH248592 6.641 3.622 9.868 -0.9122 0.0020 -1.2180 + 8858TIP3 H148593 6.650 3.711 9.903 -2.3489 0.4515 -1.9333 + 8858TIP3 H248594 6.731 3.594 9.851 -0.3196 0.6748 0.5377 + 8859TIP3 OH248595 0.365 0.205 8.286 -0.5173 -0.0949 -1.0028 + 8859TIP3 H148596 0.368 0.266 8.213 2.2465 0.0575 -0.8595 + 8859TIP3 H248597 0.379 0.119 8.247 1.4239 0.0331 -0.6828 + 8860TIP3 OH248598 6.210 3.602 9.882 -0.2061 -1.3949 -0.1352 + 8860TIP3 H148599 6.250 3.656 9.813 -1.2672 -0.9022 -0.3781 + 8860TIP3 H248600 6.122 3.637 9.892 0.1879 -0.8828 2.0842 + 8861TIP3 OH248601 0.987 3.634 9.772 0.1260 0.6497 0.0074 + 8861TIP3 H148602 0.976 3.719 9.732 0.6831 0.5243 -0.4289 + 8861TIP3 H248603 0.999 3.574 9.699 -0.1576 0.2131 0.3146 + 8862TIP3 OH248604 5.393 5.015 8.840 -0.1730 -0.9375 0.6004 + 8862TIP3 H148605 5.444 4.935 8.827 0.6573 -0.1450 -1.3849 + 8862TIP3 H248606 5.457 5.086 8.835 -1.2915 0.0363 -1.0873 + 8863TIP3 OH248607 3.021 5.713 8.132 -0.1022 -0.5382 -0.1585 + 8863TIP3 H148608 3.095 5.681 8.182 -1.9211 -0.9510 2.4368 + 8863TIP3 H248609 2.986 5.636 8.087 0.6055 -0.4614 -0.8651 + 8864TIP3 OH248610 5.028 2.408 7.887 -0.7321 -0.6366 -0.2332 + 8864TIP3 H148611 5.006 2.497 7.862 -0.1800 -0.9288 -1.8590 + 8864TIP3 H248612 5.118 2.395 7.856 -0.3361 -1.3499 1.1186 + 8865TIP3 OH248613 6.866 0.995 3.023 -0.4397 0.1665 0.3189 + 8865TIP3 H148614 6.863 1.089 3.005 -0.2564 0.0885 -0.1315 + 8865TIP3 H248615 6.847 0.954 2.939 1.4959 -0.2170 0.0148 + 8866TIP3 OH248616 5.703 0.430 0.915 -0.0806 -0.1548 -0.1520 + 8866TIP3 H148617 5.654 0.464 0.990 0.4176 -1.5147 0.8265 + 8866TIP3 H248618 5.753 0.356 0.950 1.2925 0.0780 -1.5168 + 8867TIP3 OH248619 4.144 4.007 2.904 -0.3799 0.3662 0.1164 + 8867TIP3 H148620 4.130 3.944 2.975 1.8139 -0.6468 -0.2672 + 8867TIP3 H248621 4.120 4.092 2.942 -2.4852 -0.5200 0.9436 + 8868TIP3 OH248622 1.432 4.637 8.315 -0.0803 0.2481 0.2418 + 8868TIP3 H148623 1.448 4.694 8.240 1.7063 0.4486 0.7344 + 8868TIP3 H248624 1.346 4.663 8.347 -0.1052 1.3655 -0.6633 + 8869TIP3 OH248625 4.332 1.326 7.601 0.5126 -0.1439 -0.8640 + 8869TIP3 H148626 4.254 1.286 7.563 -0.7884 1.5322 -0.0822 + 8869TIP3 H248627 4.340 1.410 7.556 0.8952 0.4161 0.2292 + 8870TIP3 OH248628 1.189 0.432 8.107 -0.5344 -0.1037 -1.2369 + 8870TIP3 H148629 1.198 0.512 8.159 0.1850 -1.3463 0.6519 + 8870TIP3 H248630 1.094 0.416 8.104 -0.6089 0.1601 -0.5327 + 8871TIP3 OH248631 4.678 0.463 2.078 -0.2263 -0.5081 -0.1223 + 8871TIP3 H148632 4.716 0.403 2.015 1.5325 -1.6869 1.9197 + 8871TIP3 H248633 4.740 0.535 2.084 -0.8652 0.0742 -0.4378 + 8872TIP3 OH248634 4.222 7.024 8.214 0.3217 0.1709 -0.3433 + 8872TIP3 H148635 4.268 7.092 8.166 0.1031 0.5233 -0.0634 + 8872TIP3 H248636 4.285 6.951 8.220 0.8828 0.6812 0.1257 + 8873TIP3 OH248637 2.501 2.337 7.923 -0.3704 -0.7658 0.6695 + 8873TIP3 H148638 2.431 2.277 7.949 -0.0714 -2.5518 -2.1964 + 8873TIP3 H248639 2.466 2.424 7.943 -2.6005 -1.6859 1.1069 + 8874TIP3 OH248640 4.585 0.192 9.286 -0.2751 -0.8959 -0.2695 + 8874TIP3 H148641 4.554 0.259 9.347 0.2538 0.5830 -1.5379 + 8874TIP3 H248642 4.509 0.171 9.233 -0.9369 -2.7340 1.2870 + 8875TIP3 OH248643 4.930 2.951 7.448 -0.3739 -0.5224 -0.0843 + 8875TIP3 H148644 4.862 3.018 7.440 -1.1677 -1.3581 -0.5914 + 8875TIP3 H248645 4.981 2.959 7.368 0.8869 0.8774 0.8095 + 8876TIP3 OH248646 4.259 0.186 2.434 0.1921 -0.4996 -0.3512 + 8876TIP3 H148647 4.271 0.257 2.371 0.6134 0.3192 0.6280 + 8876TIP3 H248648 4.247 0.230 2.518 2.6213 -1.5992 0.6578 + 8877TIP3 OH248649 1.466 1.799 8.469 0.0292 -0.0389 0.1883 + 8877TIP3 H148650 1.499 1.722 8.515 -1.1289 0.5701 2.1597 + 8877TIP3 H248651 1.398 1.765 8.410 -0.4921 -0.5515 1.0604 + 8878TIP3 OH248652 1.203 7.494 7.184 -0.5547 -0.4251 -0.4752 + 8878TIP3 H148653 1.185 7.564 7.121 -1.4665 0.0955 0.3337 + 8878TIP3 H248654 1.206 7.538 7.269 2.0658 -0.8984 -0.2373 + 8879TIP3 OH248655 3.826 2.150 7.374 -0.6388 -0.0713 0.7036 + 8879TIP3 H148656 3.810 2.228 7.322 -2.5835 1.1459 2.9160 + 8879TIP3 H248657 3.906 2.169 7.423 -0.2868 -0.1132 0.1504 + 8880TIP3 OH248658 5.955 0.948 0.710 0.4040 0.1050 -0.2001 + 8880TIP3 H148659 5.997 0.987 0.786 0.4392 -0.0919 -0.1178 + 8880TIP3 H248660 5.891 0.887 0.746 2.1830 -1.9422 -0.2803 + 8881TIP3 OH248661 5.552 0.913 1.813 -0.3201 0.1629 0.2466 + 8881TIP3 H148662 5.556 0.858 1.735 -1.0637 0.1095 0.2381 + 8881TIP3 H248663 5.465 0.952 1.811 0.1734 1.3152 0.2798 + 8882TIP3 OH248664 3.994 0.753 0.866 -0.6005 -0.5777 -0.0803 + 8882TIP3 H148665 3.991 0.831 0.811 -3.0710 -1.8718 -1.9958 + 8882TIP3 H248666 3.942 0.776 0.943 0.1200 0.1914 0.1879 + 8883TIP3 OH248667 5.048 1.488 8.887 -0.8826 0.4997 0.4230 + 8883TIP3 H148668 4.998 1.560 8.850 -0.6969 0.2947 -0.2427 + 8883TIP3 H248669 5.015 1.410 8.843 0.6825 0.4587 -0.7850 + 8884TIP3 OH248670 1.561 2.222 2.225 -0.4566 -0.2562 0.5453 + 8884TIP3 H148671 1.565 2.199 2.318 -1.2137 1.0720 0.9250 + 8884TIP3 H248672 1.653 2.222 2.196 -0.0032 1.4510 1.8498 + 8885TIP3 OH248673 3.431 0.811 8.300 -0.2256 -0.0638 0.3077 + 8885TIP3 H148674 3.524 0.814 8.275 -0.0629 -0.1925 0.8876 + 8885TIP3 H248675 3.396 0.735 8.255 -0.0999 0.1091 -0.0839 + 8886TIP3 OH248676 6.249 2.516 9.877 -0.1706 0.2299 -0.1689 + 8886TIP3 H148677 6.339 2.521 9.847 -0.4870 1.8697 -0.9689 + 8886TIP3 H248678 6.234 2.600 9.921 -1.8228 0.7665 -1.6329 + 8887TIP3 OH248679 0.856 2.958 1.748 -0.0339 -0.1359 -0.2408 + 8887TIP3 H148680 0.879 2.951 1.841 -0.2200 1.0061 -0.0885 + 8887TIP3 H248681 0.930 2.917 1.702 -0.1109 -1.0355 0.4116 + 8888TIP3 OH248682 5.627 4.509 2.401 -0.1972 -0.2293 0.2616 + 8888TIP3 H148683 5.683 4.581 2.432 1.4536 -1.7133 0.8882 + 8888TIP3 H248684 5.613 4.528 2.308 -1.8443 2.1408 0.8719 + 8889TIP3 OH248685 4.789 6.180 7.413 -0.0968 0.1378 0.2432 + 8889TIP3 H148686 4.820 6.156 7.501 -0.8909 -0.0315 0.4810 + 8889TIP3 H248687 4.823 6.268 7.399 -1.7627 1.0491 1.6109 + 8890TIP3 OH248688 5.224 7.046 9.236 -0.1616 0.2750 0.0945 + 8890TIP3 H148689 5.187 6.976 9.290 -0.2080 -0.2017 -0.5531 + 8890TIP3 H248690 5.181 7.125 9.267 -1.1942 -0.1767 -0.1599 + 8891TIP3 OH248691 4.417 0.878 9.415 -0.0102 -0.0767 0.3828 + 8891TIP3 H148692 4.494 0.836 9.453 0.8640 1.0346 -0.1074 + 8891TIP3 H248693 4.418 0.854 9.323 0.3499 0.7908 0.1546 + 8892TIP3 OH248694 6.272 7.226 0.497 0.6251 0.3313 -0.5635 + 8892TIP3 H148695 6.226 7.151 0.459 0.7469 -0.4374 0.7260 + 8892TIP3 H248696 6.326 7.261 0.426 1.8256 -1.8187 -0.7832 + 8893TIP3 OH248697 7.352 3.983 2.908 -0.2292 -0.2609 -0.3062 + 8893TIP3 H148698 7.433 3.975 2.858 -0.0395 -1.3024 0.1520 + 8893TIP3 H248699 7.291 3.924 2.863 0.0804 -1.5703 0.9277 + 8894TIP3 OH248700 5.914 0.291 1.468 -0.2001 -0.1674 -0.0743 + 8894TIP3 H148701 5.986 0.229 1.459 0.6682 0.7156 0.5036 + 8894TIP3 H248702 5.928 0.354 1.397 0.0146 0.3875 0.4459 + 8895TIP3 OH248703 5.950 1.418 3.017 -0.2978 -0.1674 -0.4735 + 8895TIP3 H148704 6.014 1.470 3.065 -1.5149 0.7278 0.2491 + 8895TIP3 H248705 5.985 1.328 3.019 1.0988 0.3509 -0.4509 + 8896TIP3 OH248706 3.395 7.321 2.571 0.4272 -0.2084 0.4970 + 8896TIP3 H148707 3.471 7.379 2.576 1.2051 -1.1464 -0.2364 + 8896TIP3 H248708 3.383 7.290 2.660 2.2930 -1.7739 0.2592 + 8897TIP3 OH248709 0.110 1.832 0.219 0.3713 0.4819 -0.1681 + 8897TIP3 H148710 0.142 1.861 0.305 2.2250 0.8810 -0.9565 + 8897TIP3 H248711 0.043 1.767 0.240 1.5990 -0.2995 1.5953 + 8898TIP3 OH248712 6.512 6.942 9.110 0.4615 0.2551 -0.3295 + 8898TIP3 H148713 6.489 6.999 9.036 0.2512 1.1586 0.4112 + 8898TIP3 H248714 6.474 6.986 9.186 1.5318 -0.1275 0.4508 + 8899TIP3 OH248715 2.930 6.834 7.900 0.3072 0.0703 0.1465 + 8899TIP3 H148716 2.939 6.877 7.815 0.3871 -1.6079 -0.7236 + 8899TIP3 H248717 2.851 6.782 7.893 0.3546 -0.1418 1.0827 + 8900TIP3 OH248718 7.327 3.575 9.603 0.3343 0.0762 0.8402 + 8900TIP3 H148719 7.349 3.486 9.575 -0.4356 -0.3458 1.5177 + 8900TIP3 H248720 7.253 3.600 9.548 -0.9867 -0.6402 2.2173 + 8901TIP3 OH248721 4.851 6.681 0.882 0.0038 -0.2241 -0.6170 + 8901TIP3 H148722 4.761 6.667 0.911 -0.1979 0.3777 -0.9254 + 8901TIP3 H248723 4.902 6.614 0.928 -0.5464 -0.3446 -0.1701 + 8902TIP3 OH248724 5.778 1.507 9.425 -0.2108 -0.6103 0.0794 + 8902TIP3 H148725 5.740 1.583 9.380 0.2558 -0.5387 -0.1945 + 8902TIP3 H248726 5.850 1.479 9.368 -0.0553 -0.9415 0.4392 + 8903TIP3 OH248727 0.423 4.872 1.853 0.3987 -0.3320 -0.4538 + 8903TIP3 H148728 0.428 4.956 1.806 0.7532 -0.5117 -0.7452 + 8903TIP3 H248729 0.332 4.867 1.883 0.2145 -0.1222 -0.9555 + 8904TIP3 OH248730 1.243 6.475 9.603 -0.5328 0.2050 -0.5616 + 8904TIP3 H148731 1.298 6.516 9.670 -0.2002 -0.9286 -0.1113 + 8904TIP3 H248732 1.156 6.472 9.643 -0.5058 0.2560 -0.4980 + 8905TIP3 OH248733 6.435 2.943 1.798 -0.3558 0.0705 -0.1121 + 8905TIP3 H148734 6.530 2.953 1.792 -0.3324 -0.6792 -1.3240 + 8905TIP3 H248735 6.401 3.031 1.812 0.4995 0.3642 0.1276 + 8906TIP3 OH248736 1.669 0.725 0.431 0.5803 0.8425 0.6480 + 8906TIP3 H148737 1.684 0.797 0.491 0.2208 1.4477 0.0334 + 8906TIP3 H248738 1.608 0.667 0.477 0.7312 1.0217 1.0708 + 8907TIP3 OH248739 7.066 1.537 0.292 0.6496 0.6071 0.4711 + 8907TIP3 H148740 7.011 1.500 0.223 2.0931 0.6223 -0.7272 + 8907TIP3 H248741 7.140 1.477 0.298 0.3084 0.3064 2.4177 + 8908TIP3 OH248742 4.651 0.272 9.866 0.1167 -0.3142 -0.0695 + 8908TIP3 H148743 4.715 0.243 9.931 -0.0162 0.0138 0.2051 + 8908TIP3 H248744 4.676 0.225 9.786 0.1287 -0.9102 0.2783 + 8909TIP3 OH248745 6.698 6.594 9.931 -0.8436 -0.2817 0.0897 + 8909TIP3 H148746 6.792 6.610 9.933 -0.8602 -0.1738 -0.0433 + 8909TIP3 H248747 6.678 6.559 10.018 -0.9992 1.4504 0.7925 + 8910TIP3 OH248748 6.065 2.542 7.090 -0.1017 0.4889 -0.1190 + 8910TIP3 H148749 6.130 2.487 7.134 0.7114 1.0928 -0.5349 + 8910TIP3 H248750 6.110 2.574 7.012 -0.3355 2.2207 0.4133 + 8911TIP3 OH248751 1.300 0.815 2.286 0.1929 0.1993 0.0142 + 8911TIP3 H148752 1.241 0.874 2.240 1.8929 1.9665 -0.0633 + 8911TIP3 H248753 1.336 0.869 2.357 -0.2984 -1.6389 1.7316 + 8912TIP3 OH248754 3.570 0.575 0.713 -0.0171 0.0165 0.0239 + 8912TIP3 H148755 3.656 0.588 0.672 -1.1648 0.8968 -2.2623 + 8912TIP3 H248756 3.541 0.663 0.736 -1.2051 -0.0190 -1.2276 + 8913TIP3 OH248757 7.446 5.104 1.118 0.0144 0.2344 0.0290 + 8913TIP3 H148758 7.466 5.021 1.074 4.0337 0.6547 0.6322 + 8913TIP3 H248759 7.420 5.162 1.047 -0.7728 -0.9832 -0.7130 + 8914TIP3 OH248760 0.066 6.420 7.497 0.2679 -0.3509 -0.3073 + 8914TIP3 H148761 0.026 6.370 7.568 0.3394 1.6880 1.2695 + 8914TIP3 H248762 0.006 6.409 7.423 -1.6494 0.1399 1.0871 + 8915TIP3 OH248763 7.532 2.608 8.204 0.2392 -0.0086 0.1125 + 8915TIP3 H148764 7.449 2.567 8.226 0.5297 -0.6292 0.0679 + 8915TIP3 H248765 7.531 2.616 8.109 -0.7361 2.0819 0.2328 + 8916TIP3 OH248766 5.809 2.058 7.118 -0.6899 0.0871 -0.0646 + 8916TIP3 H148767 5.875 2.027 7.055 -1.3743 0.2391 -0.8799 + 8916TIP3 H248768 5.843 2.142 7.149 -0.6784 0.3512 -0.7711 + 8917TIP3 OH248769 1.623 4.781 2.958 0.2313 0.0030 0.0591 + 8917TIP3 H148770 1.627 4.871 2.925 1.3837 1.0413 2.7283 + 8917TIP3 H248771 1.539 4.776 3.005 0.3197 -0.1999 0.1970 + 8918TIP3 OH248772 5.218 1.456 9.431 0.0122 -0.5557 0.0117 + 8918TIP3 H148773 5.165 1.402 9.489 0.6266 -0.8940 0.2629 + 8918TIP3 H248774 5.193 1.546 9.453 -1.0541 -0.7252 -0.4535 + 8919TIP3 OH248775 1.606 7.054 1.423 0.2326 0.0117 0.5779 + 8919TIP3 H148776 1.570 7.127 1.372 -0.5729 0.5415 1.8297 + 8919TIP3 H248777 1.560 6.977 1.391 2.0275 -0.2134 -1.6752 + 8920TIP3 OH248778 7.545 7.579 3.135 0.0860 -0.5593 0.0001 + 8920TIP3 H148779 7.640 7.592 3.142 0.3705 -2.1955 -0.3656 + 8920TIP3 H248780 7.528 7.498 3.184 -0.7968 -1.4139 -1.6251 + 8921TIP3 OH248781 1.652 0.422 7.500 -0.1569 -0.6703 -0.1974 + 8921TIP3 H148782 1.692 0.416 7.587 -0.1024 1.4199 -0.0255 + 8921TIP3 H248783 1.721 0.456 7.444 -0.2223 -1.9103 -1.0696 + 8922TIP3 OH248784 1.501 0.673 0.955 -0.4419 0.1411 0.4985 + 8922TIP3 H148785 1.469 0.673 1.045 -0.2440 -2.4478 0.6342 + 8922TIP3 H248786 1.581 0.621 0.958 -0.3544 0.1360 -1.1396 + 8923TIP3 OH248787 1.202 4.795 9.844 -0.0902 -0.2630 -0.2550 + 8923TIP3 H148788 1.276 4.827 9.793 0.4982 0.3002 0.9166 + 8923TIP3 H248789 1.235 4.717 9.889 0.8239 1.6845 2.6797 + 8924TIP3 OH248790 4.170 7.564 0.556 -0.3275 0.1651 -0.1893 + 8924TIP3 H148791 4.192 7.657 0.553 -1.4537 0.5371 1.7186 + 8924TIP3 H248792 4.227 7.527 0.623 0.1807 -0.5628 -0.9999 + 8925TIP3 OH248793 6.563 1.618 6.905 0.0289 -0.8893 -0.6363 + 8925TIP3 H148794 6.572 1.639 6.812 1.0415 0.5637 -0.2365 + 8925TIP3 H248795 6.558 1.522 6.907 0.5779 -0.9764 -2.1503 + 8926TIP3 OH248796 5.619 5.162 8.842 0.3798 -0.5697 0.4426 + 8926TIP3 H148797 5.684 5.098 8.871 -0.4646 -0.4702 2.8019 + 8926TIP3 H248798 5.626 5.234 8.906 -0.4758 0.4763 -0.5939 + 8927TIP3 OH248799 4.915 7.557 9.751 -0.0105 -0.2009 0.4497 + 8927TIP3 H148800 4.875 7.632 9.707 1.0323 0.6872 0.9629 + 8927TIP3 H248801 4.884 7.481 9.702 -0.1557 0.6463 -0.8140 + 8928TIP3 OH248802 3.444 6.546 7.569 0.1258 -0.3879 0.4296 + 8928TIP3 H148803 3.480 6.634 7.572 -0.1942 -0.2456 0.1663 + 8928TIP3 H248804 3.392 6.544 7.489 -0.3598 -0.6193 0.7430 + 8929TIP3 OH248805 5.726 2.147 1.862 -0.1867 0.5942 0.0094 + 8929TIP3 H148806 5.678 2.156 1.944 -0.7465 1.5423 -0.4087 + 8929TIP3 H248807 5.675 2.084 1.811 -0.1427 0.4321 0.1648 + 8930TIP3 OH248808 4.955 1.910 7.896 -0.4760 0.6917 0.4099 + 8930TIP3 H148809 4.965 1.971 7.970 0.7502 1.7999 -0.6071 + 8930TIP3 H248810 4.904 1.960 7.831 -2.3014 -0.5790 0.7928 + 8931TIP3 OH248811 7.476 6.019 9.797 0.1490 0.4111 -0.0061 + 8931TIP3 H148812 7.521 5.980 9.872 -1.4461 -2.6236 -0.4631 + 8931TIP3 H248813 7.420 6.087 9.836 -2.4806 -2.6590 2.1369 + 8932TIP3 OH248814 2.945 1.725 9.389 -0.1131 0.1724 0.0184 + 8932TIP3 H148815 2.900 1.641 9.390 0.3963 -0.1052 0.0807 + 8932TIP3 H248816 2.900 1.778 9.454 1.0542 -0.8539 1.7440 + 8933TIP3 OH248817 4.894 4.292 9.439 -0.3908 -0.2647 0.2667 + 8933TIP3 H148818 4.854 4.277 9.524 -0.2214 -1.3680 0.1701 + 8933TIP3 H248819 4.821 4.303 9.379 -0.5478 -1.1108 0.2892 + 8934TIP3 OH248820 3.777 2.897 9.293 0.0622 -0.0262 -0.3960 + 8934TIP3 H148821 3.720 2.820 9.297 -1.4194 1.0762 0.8448 + 8934TIP3 H248822 3.796 2.908 9.200 -0.4470 -1.3504 -0.6804 + 8935TIP3 OH248823 4.977 4.964 9.101 0.3551 0.0350 -0.2977 + 8935TIP3 H148824 5.035 5.039 9.089 0.0920 0.3370 0.3013 + 8935TIP3 H248825 5.034 4.888 9.093 0.7001 0.3044 -0.4544 + 8936TIP3 OH248826 6.306 4.316 8.337 -0.0810 -0.1794 0.4676 + 8936TIP3 H148827 6.346 4.361 8.263 1.9912 -0.2799 1.4630 + 8936TIP3 H248828 6.279 4.386 8.396 1.1480 -0.1610 1.0256 + 8937TIP3 OH248829 1.715 4.055 7.656 -0.4633 0.3676 -0.2689 + 8937TIP3 H148830 1.669 3.981 7.616 0.0015 0.0732 -0.2651 + 8937TIP3 H248831 1.764 4.016 7.728 -0.9111 0.8212 0.2891 + 8938TIP3 OH248832 2.083 6.570 7.441 -0.0060 -0.1978 -0.0547 + 8938TIP3 H148833 2.103 6.660 7.467 0.7871 -0.0608 -1.0549 + 8938TIP3 H248834 2.151 6.548 7.376 -0.7607 -1.1684 -0.5497 + 8939TIP3 OH248835 5.881 3.435 2.229 0.2815 -0.0456 -0.0655 + 8939TIP3 H148836 5.910 3.443 2.138 0.7041 -2.2063 -0.1616 + 8939TIP3 H248837 5.929 3.361 2.264 1.5789 1.8804 2.5696 + 8940TIP3 OH248838 5.107 0.656 9.317 -0.2271 0.2085 0.2752 + 8940TIP3 H148839 5.055 0.576 9.319 0.7367 -0.5139 -1.2271 + 8940TIP3 H248840 5.047 0.725 9.345 -1.1483 -0.9857 1.3702 + 8941TIP3 OH248841 4.121 5.339 8.990 -0.0143 0.3478 0.5441 + 8941TIP3 H148842 4.170 5.412 9.028 -1.4995 1.6331 0.0889 + 8941TIP3 H248843 4.048 5.326 9.050 -0.8699 0.5817 -0.4340 + 8942TIP3 OH248844 0.282 2.311 2.662 -0.2816 0.6447 0.0101 + 8942TIP3 H148845 0.366 2.270 2.641 -0.8986 -1.1063 0.7110 + 8942TIP3 H248846 0.220 2.270 2.602 -0.7439 1.5011 -0.1158 + 8943TIP3 OH248847 4.128 0.000 9.107 -0.4588 -0.3587 -0.2587 + 8943TIP3 H148848 4.102 -0.027 9.195 -0.3559 2.2260 0.6573 + 8943TIP3 H248849 4.046 0.008 9.058 -0.7997 0.7335 0.4422 + 8944TIP3 OH248850 1.280 3.469 1.821 0.2787 -0.2477 -0.1668 + 8944TIP3 H148851 1.317 3.557 1.818 0.0861 -0.1542 0.1819 + 8944TIP3 H248852 1.349 3.415 1.860 -0.6172 0.2843 2.3551 + 8945TIP3 OH248853 4.103 3.290 9.863 0.7126 0.0871 0.0577 + 8945TIP3 H148854 4.104 3.235 9.785 1.4311 -1.3053 1.0089 + 8945TIP3 H248855 4.123 3.230 9.935 2.7028 1.7701 1.0134 + 8946TIP3 OH248856 1.158 7.421 6.416 -0.5537 0.3237 0.3260 + 8946TIP3 H148857 1.149 7.430 6.321 0.2854 0.1688 0.2228 + 8946TIP3 H248858 1.070 7.403 6.447 -1.2500 2.5289 -0.1776 + 8947TIP3 OH248859 0.649 0.855 1.845 -0.3378 -0.1719 -0.1695 + 8947TIP3 H148860 0.618 0.787 1.905 0.1712 -0.3478 -0.1063 + 8947TIP3 H248861 0.602 0.934 1.872 1.2445 0.1925 1.6721 + 8948TIP3 OH248862 2.590 1.278 9.296 -0.5579 -0.3599 0.1025 + 8948TIP3 H148863 2.589 1.184 9.277 -1.2674 -0.3242 -0.0608 + 8948TIP3 H248864 2.609 1.283 9.389 -1.6464 -0.7292 0.3684 + 8949TIP3 OH248865 2.228 0.737 0.568 -0.2692 -0.7578 0.1776 + 8949TIP3 H148866 2.235 0.735 0.473 -1.5151 1.3030 -0.0087 + 8949TIP3 H248867 2.318 0.741 0.599 0.1416 -1.3826 -0.9031 + 8950TIP3 OH248868 4.886 0.466 8.383 -0.0819 -0.2149 0.2081 + 8950TIP3 H148869 4.811 0.409 8.368 -0.1891 0.2480 -1.1077 + 8950TIP3 H248870 4.849 0.553 8.391 0.1860 -0.1724 1.1050 + 8951TIP3 OH248871 6.204 0.199 3.521 0.6169 -0.0974 -0.3262 + 8951TIP3 H148872 6.167 0.287 3.525 -0.7809 -0.6375 -0.8234 + 8951TIP3 H248873 6.202 0.169 3.612 0.2240 0.0341 -0.2893 + 8952TIP3 OH248874 5.128 0.640 1.944 -0.1232 -0.2850 0.3581 + 8952TIP3 H148875 5.081 0.691 1.877 -0.5349 1.2860 1.7680 + 8952TIP3 H248876 5.193 0.702 1.978 -1.2596 -0.3354 2.7920 + 8953TIP3 OH248877 0.335 4.734 9.504 0.2031 -0.0714 0.3434 + 8953TIP3 H148878 0.421 4.748 9.464 -0.0170 -0.9521 -0.4733 + 8953TIP3 H248879 0.310 4.820 9.537 0.9737 0.4066 -0.2743 + 8954TIP3 OH248880 3.125 2.036 2.729 0.6869 -0.6037 -0.2739 + 8954TIP3 H148881 3.168 2.115 2.696 2.3577 -1.8291 -1.1534 + 8954TIP3 H248882 3.045 2.029 2.676 0.6385 0.3422 -0.3457 + 8955TIP3 OH248883 4.132 7.184 2.654 -0.2547 0.5829 0.7237 + 8955TIP3 H148884 4.139 7.104 2.602 1.0560 1.1477 -0.0264 + 8955TIP3 H248885 4.055 7.229 2.619 -1.6086 -0.7695 1.8202 + 8956TIP3 OH248886 1.903 0.378 7.390 0.3537 0.5576 -0.1230 + 8956TIP3 H148887 1.952 0.397 7.310 -1.2941 0.3688 -1.2393 + 8956TIP3 H248888 1.929 0.289 7.413 1.1292 0.7525 -0.2234 + 8957TIP3 OH248889 6.114 4.744 8.045 -0.1515 0.4399 0.1783 + 8957TIP3 H148890 6.024 4.720 8.021 -0.3412 0.3390 0.9502 + 8957TIP3 H248891 6.140 4.808 7.979 -0.5871 0.0438 -0.3836 + 8958TIP3 OH248892 0.375 2.712 6.747 -0.2084 -0.4187 -0.3132 + 8958TIP3 H148893 0.366 2.804 6.773 -1.2608 -0.8068 0.8213 + 8958TIP3 H248894 0.399 2.667 6.828 0.8540 -1.0855 -0.9721 + 8959TIP3 OH248895 7.204 6.799 0.858 -0.4772 -0.5444 -0.0937 + 8959TIP3 H148896 7.211 6.823 0.765 0.1065 0.5588 0.2169 + 8959TIP3 H248897 7.164 6.875 0.900 -1.2473 -1.2578 0.4781 + 8960TIP3 OH248898 0.726 1.341 1.032 -0.2157 -0.6619 0.4428 + 8960TIP3 H148899 0.754 1.426 1.064 -0.6900 -0.9027 1.5704 + 8960TIP3 H248900 0.668 1.308 1.101 1.1511 -2.5450 0.7694 + 8961TIP3 OH248901 7.275 1.687 9.789 0.3610 -0.5342 -0.0002 + 8961TIP3 H148902 7.181 1.699 9.802 0.2348 -2.2433 1.0147 + 8961TIP3 H248903 7.306 1.773 9.761 -1.1504 0.7139 1.8371 + 8962TIP3 OH248904 0.054 7.501 9.827 0.5681 -0.6098 0.3237 + 8962TIP3 H148905 0.059 7.573 9.764 -0.7026 -0.2951 0.5569 + 8962TIP3 H248906 0.081 7.539 9.910 -1.1372 -0.0816 0.6737 + 8963TIP3 OH248907 0.177 5.830 9.377 -0.2078 -0.0148 -0.0006 + 8963TIP3 H148908 0.110 5.763 9.367 -1.7036 1.1581 1.6018 + 8963TIP3 H248909 0.195 5.832 9.471 2.1595 -0.3313 -0.3792 + 8964TIP3 OH248910 7.142 0.004 2.577 -0.1522 0.5321 0.3555 + 8964TIP3 H148911 7.083 0.080 2.575 -2.5475 -1.2046 -0.7148 + 8964TIP3 H248912 7.199 0.016 2.501 -1.2429 0.7716 -0.4602 + 8965TIP3 OH248913 1.778 0.625 9.172 -0.6119 -0.7568 -0.3083 + 8965TIP3 H148914 1.815 0.554 9.119 -0.2635 0.1005 -1.2376 + 8965TIP3 H248915 1.796 0.599 9.262 0.3048 -1.4302 -0.6706 + 8966TIP3 OH248916 7.334 1.344 9.080 -0.8000 0.2607 0.2935 + 8966TIP3 H148917 7.392 1.417 9.103 -2.8943 1.7621 1.1625 + 8966TIP3 H248918 7.380 1.266 9.112 1.7784 1.0451 -1.1864 + 8967TIP3 OH248919 3.525 0.093 8.194 -0.5628 -0.6541 -0.1886 + 8967TIP3 H148920 3.538 0.035 8.269 0.7373 -0.0626 0.0655 + 8967TIP3 H248921 3.612 0.130 8.176 -1.1761 0.5037 -0.9248 + 8968TIP3 OH248922 2.230 0.255 0.419 -0.0524 -0.4650 0.0256 + 8968TIP3 H148923 2.251 0.176 0.469 1.4888 0.3005 0.6358 + 8968TIP3 H248924 2.216 0.223 0.330 -0.2257 -1.5155 0.4117 + 8969TIP3 OH248925 4.515 4.668 9.985 -0.1211 -0.4998 0.3515 + 8969TIP3 H148926 4.431 4.656 10.028 -0.1772 -0.0883 0.3597 + 8969TIP3 H248927 4.543 4.756 10.011 -0.2097 -0.1994 -0.5333 + 8970TIP3 OH248928 4.627 1.560 0.355 0.2916 -0.0504 0.1742 + 8970TIP3 H148929 4.663 1.540 0.441 1.0431 0.4361 -0.0167 + 8970TIP3 H248930 4.537 1.588 0.373 -0.0627 -1.4220 0.6355 + 8971TIP3 OH248931 3.407 5.795 2.318 0.2309 0.0036 -0.1374 + 8971TIP3 H148932 3.333 5.754 2.273 0.5479 -0.8594 0.1026 + 8971TIP3 H248933 3.386 5.786 2.411 0.7119 -0.4072 -0.0630 + 8972TIP3 OH248934 7.585 3.824 0.727 -0.5452 0.1531 0.3846 + 8972TIP3 H148935 7.572 3.913 0.759 3.5553 0.0647 3.1117 + 8972TIP3 H248936 7.564 3.768 0.801 -2.3609 -1.2085 -1.0611 + 8973TIP3 OH248937 2.264 0.728 2.444 0.9267 0.2617 -0.0281 + 8973TIP3 H148938 2.198 0.710 2.511 0.0617 0.9275 -0.6690 + 8973TIP3 H248939 2.338 0.672 2.467 0.7407 0.6341 1.6060 + 8974TIP3 OH248940 6.468 2.908 9.485 -0.7272 0.3508 0.3467 + 8974TIP3 H148941 6.386 2.949 9.456 -0.0670 1.4393 -0.0493 + 8974TIP3 H248942 6.532 2.932 9.417 -0.1208 -0.6647 0.5381 + 8975TIP3 OH248943 2.827 1.059 8.737 -0.1592 0.2040 -0.0596 + 8975TIP3 H148944 2.804 1.150 8.718 -0.0302 0.0268 -1.1074 + 8975TIP3 H248945 2.757 1.007 8.697 0.6299 -0.2217 -0.9330 + 8976TIP3 OH248946 4.761 3.085 7.740 0.0349 0.5285 -0.4274 + 8976TIP3 H148947 4.841 3.121 7.704 -0.8187 2.6931 -0.2942 + 8976TIP3 H248948 4.759 3.116 7.831 -0.2658 -0.7253 0.0232 + 8977TIP3 OH248949 5.792 0.172 0.960 -0.0113 -0.3908 0.1383 + 8977TIP3 H148950 5.877 0.198 0.925 0.2522 1.4892 1.9609 + 8977TIP3 H248951 5.806 0.085 0.996 1.8615 0.7618 2.4656 + 8978TIP3 OH248952 1.378 4.792 7.559 -0.0607 0.2391 -0.1778 + 8978TIP3 H148953 1.363 4.742 7.639 1.6053 -0.2514 -0.1379 + 8978TIP3 H248954 1.316 4.754 7.496 -0.6040 -0.1274 0.5559 + 8979TIP3 OH248955 6.287 1.965 7.451 -0.2219 -0.2036 0.3674 + 8979TIP3 H148956 6.266 1.974 7.358 0.1775 -0.0108 0.2923 + 8979TIP3 H248957 6.223 2.021 7.496 -1.0526 -1.0590 0.2966 + 8980TIP3 OH248958 1.445 7.338 7.239 0.2460 0.0456 -0.0014 + 8980TIP3 H148959 1.395 7.260 7.263 0.2586 0.4664 1.5299 + 8980TIP3 H248960 1.383 7.410 7.251 1.1224 0.5671 1.8312 + 8981TIP3 OH248961 0.881 0.060 7.219 -1.0069 -0.0482 -0.1577 + 8981TIP3 H148962 0.871 0.155 7.219 -0.3800 0.0234 0.3261 + 8981TIP3 H248963 0.962 0.044 7.267 -1.2241 -0.8418 -0.0378 + 8982TIP3 OH248964 0.151 6.772 0.233 -0.1783 -0.7582 -0.0584 + 8982TIP3 H148965 0.222 6.787 0.295 1.6618 3.0688 -2.6929 + 8982TIP3 H248966 0.082 6.833 0.260 -0.5089 -1.0599 -0.2107 + 8983TIP3 OH248967 6.844 5.524 2.955 -0.3380 -0.4876 -0.1583 + 8983TIP3 H148968 6.834 5.533 2.860 -1.0958 0.6876 0.0072 + 8983TIP3 H248969 6.762 5.558 2.991 0.0011 -0.7712 0.9310 + 8984TIP3 OH248970 2.263 2.730 9.183 0.1465 -0.3249 -0.1646 + 8984TIP3 H148971 2.329 2.796 9.206 -2.5325 2.7601 -0.5043 + 8984TIP3 H248972 2.212 2.718 9.263 -0.2585 -0.8549 -0.4945 + 8985TIP3 OH248973 2.362 4.223 8.428 0.0965 -0.2203 -0.1567 + 8985TIP3 H148974 2.344 4.303 8.477 -1.7154 -0.5584 -0.2318 + 8985TIP3 H248975 2.374 4.252 8.338 2.0216 0.2302 0.1888 + 8986TIP3 OH248976 5.479 3.501 8.754 -0.0443 -0.1170 0.0110 + 8986TIP3 H148977 5.551 3.448 8.788 0.9102 -0.0817 -1.8426 + 8986TIP3 H248978 5.480 3.485 8.660 0.1031 2.9368 -0.6123 + 8987TIP3 OH248979 4.354 4.311 9.221 -0.2644 0.0703 -0.1605 + 8987TIP3 H148980 4.281 4.284 9.276 0.4011 -0.3402 0.5380 + 8987TIP3 H248981 4.400 4.230 9.201 -0.2911 0.2564 -1.0473 + 8988TIP3 OH248982 7.286 6.204 9.920 -0.4566 -0.7427 -0.0054 + 8988TIP3 H148983 7.233 6.230 9.845 -1.7831 -1.7938 0.5190 + 8988TIP3 H248984 7.281 6.277 9.981 -2.6006 -1.3778 0.6693 + 8989TIP3 OH248985 6.537 1.084 2.149 -0.3615 -0.2493 0.4991 + 8989TIP3 H148986 6.495 1.144 2.088 -1.5791 -0.5163 1.0608 + 8989TIP3 H248987 6.561 1.008 2.095 -1.9524 -0.7309 0.4303 + 8990TIP3 OH248988 5.199 2.215 2.589 0.0896 -0.0454 -0.5065 + 8990TIP3 H148989 5.215 2.297 2.636 1.4842 -1.1809 1.1312 + 8990TIP3 H248990 5.281 2.197 2.543 0.7941 -1.7744 1.2683 + 8991TIP3 OH248991 2.026 0.479 1.481 -0.3260 0.5411 0.1338 + 8991TIP3 H148992 2.104 0.427 1.464 -0.6582 -0.0091 0.2438 + 8991TIP3 H248993 2.029 0.550 1.417 -0.3897 -0.2049 -0.7213 + 8992TIP3 OH248994 0.957 2.527 7.051 0.7208 -0.0746 -0.3481 + 8992TIP3 H148995 1.051 2.530 7.032 0.5983 1.0718 -0.9267 + 8992TIP3 H248996 0.943 2.445 7.097 1.8667 -0.6733 -1.0386 + 8993TIP3 OH248997 3.398 4.850 2.993 0.2893 0.8631 -0.0713 + 8993TIP3 H148998 3.457 4.777 3.011 -0.0363 0.5566 -0.2567 + 8993TIP3 H248999 3.365 4.834 2.905 -0.5037 0.7399 0.2416 + 8994TIP3 OH249000 0.260 6.397 2.304 0.5140 0.0151 0.6388 + 8994TIP3 H149001 0.234 6.324 2.247 0.7356 -0.2353 0.8604 + 8994TIP3 H249002 0.203 6.390 2.380 1.3868 -0.6817 1.2398 + 8995TIP3 OH249003 0.016 4.098 7.564 -0.5421 -0.5237 1.0130 + 8995TIP3 H149004 -0.079 4.097 7.572 -0.6544 2.3637 0.8042 + 8995TIP3 H249005 0.037 4.012 7.526 -3.5903 0.5764 -4.1296 + 8996TIP3 OH249006 6.539 0.335 3.597 -0.4157 0.5800 -0.3091 + 8996TIP3 H149007 6.541 0.240 3.587 -1.5773 0.5541 -0.4529 + 8996TIP3 H249008 6.510 0.368 3.512 -0.7337 1.0065 -0.0429 + 8997TIP3 OH249009 0.223 6.112 7.511 -0.0261 0.3738 -0.1087 + 8997TIP3 H149010 0.255 6.189 7.463 0.3041 1.6310 1.9730 + 8997TIP3 H249011 0.192 6.052 7.444 0.4773 1.9929 -1.8604 + 8998TIP3 OH249012 5.727 7.185 2.122 0.1430 0.0520 -0.5477 + 8998TIP3 H149013 5.782 7.118 2.163 -0.5359 -0.2442 -0.1007 + 8998TIP3 H249014 5.763 7.195 2.034 1.2960 0.3193 -0.0642 + 8999TIP3 OH249015 7.528 1.051 8.218 0.4468 0.3565 0.8898 + 8999TIP3 H149016 7.484 1.132 8.243 -1.5671 -0.9378 1.7667 + 8999TIP3 H249017 7.462 1.000 8.172 2.2950 0.0463 -1.6493 + 9000TIP3 OH249018 2.983 0.256 1.543 -0.0942 0.3460 -0.2980 + 9000TIP3 H149019 3.013 0.346 1.533 -1.8519 1.0488 0.2794 + 9000TIP3 H249020 2.976 0.243 1.638 3.3060 -1.5799 -0.1610 + 9001TIP3 OH249021 3.108 5.138 0.399 0.1966 0.0716 -0.3163 + 9001TIP3 H149022 3.136 5.146 0.308 -0.0926 -2.8348 -0.7422 + 9001TIP3 H249023 3.016 5.114 0.394 -0.6863 2.7324 0.9225 + 9002TIP3 OH249024 4.185 7.558 8.453 -0.0789 0.3550 0.0396 + 9002TIP3 H149025 4.263 7.601 8.420 -0.8148 2.1241 0.4742 + 9002TIP3 H249026 4.192 7.565 8.548 -0.4521 -0.0820 0.1051 + 9003TIP3 OH249027 2.393 5.243 7.266 -0.3294 -0.4849 0.2648 + 9003TIP3 H149028 2.334 5.305 7.309 1.0273 0.7050 0.5122 + 9003TIP3 H249029 2.424 5.289 7.188 -0.7379 -1.6054 -0.5817 + 9004TIP3 OH249030 0.890 6.998 9.350 0.3664 0.5877 0.0318 + 9004TIP3 H149031 0.850 6.959 9.428 0.4233 -1.0899 -0.7344 + 9004TIP3 H249032 0.887 6.929 9.284 -0.7531 2.3185 -1.8618 + 9005TIP3 OH249033 1.611 7.144 6.656 -0.3990 0.3802 -0.0232 + 9005TIP3 H149034 1.699 7.176 6.678 0.3289 -0.8819 -0.9527 + 9005TIP3 H249035 1.553 7.187 6.720 1.0477 0.2806 1.4177 + 9006TIP3 OH249036 5.243 4.096 1.807 0.0180 -0.0272 -0.6897 + 9006TIP3 H149037 5.229 4.165 1.870 2.1532 -0.7047 0.6496 + 9006TIP3 H249038 5.287 4.139 1.733 2.7626 -0.0809 0.7810 + 9007TIP3 OH249039 7.418 3.004 2.037 0.2328 0.2768 0.4129 + 9007TIP3 H149040 7.349 3.042 2.092 0.5167 -1.2957 1.9424 + 9007TIP3 H249041 7.417 3.057 1.957 -1.5788 1.3682 1.0989 + 9008TIP3 OH249042 4.670 0.873 0.132 0.1596 -0.1212 -0.2892 + 9008TIP3 H149043 4.724 0.912 0.063 -1.1328 0.2309 -1.1583 + 9008TIP3 H249044 4.684 0.779 0.124 0.6964 -0.0285 -0.4516 + 9009TIP3 OH249045 7.212 5.568 7.523 0.2116 -0.0138 0.1088 + 9009TIP3 H149046 7.175 5.516 7.452 1.9129 -2.9393 1.1731 + 9009TIP3 H249047 7.259 5.639 7.479 -1.6008 0.3031 -1.4568 + 9010TIP3 OH249048 0.285 7.463 3.014 -0.4870 -0.0608 -0.2543 + 9010TIP3 H149049 0.248 7.507 3.090 -0.5567 -0.9094 0.2158 + 9010TIP3 H249050 0.380 7.470 3.025 -0.4922 -0.7582 0.2591 + 9011TIP3 OH249051 0.910 7.352 1.630 0.1145 0.0399 -0.4869 + 9011TIP3 H149052 0.870 7.266 1.642 -0.9630 0.4631 -0.8331 + 9011TIP3 H249053 0.878 7.381 1.544 -0.1993 1.1080 -0.0283 + 9012TIP3 OH249054 7.230 1.469 8.430 -0.2629 -0.3268 0.3608 + 9012TIP3 H149055 7.152 1.419 8.405 -1.6261 0.3939 2.9097 + 9012TIP3 H249056 7.232 1.543 8.369 -2.7776 0.7223 1.4251 + 9013TIP3 OH249057 2.567 4.599 9.671 0.0096 0.1761 0.7855 + 9013TIP3 H149058 2.655 4.635 9.657 -0.1526 0.8311 1.3538 + 9013TIP3 H249059 2.552 4.541 9.597 0.1211 1.6211 -0.4212 + 9014TIP3 OH249060 4.075 2.214 1.132 0.2377 0.1042 0.0608 + 9014TIP3 H149061 4.043 2.175 1.213 -2.0778 -0.2010 -0.9145 + 9014TIP3 H249062 4.080 2.308 1.151 0.3146 -0.0248 0.7121 + 9015TIP3 OH249063 0.591 1.737 8.428 0.0153 -0.0030 0.1014 + 9015TIP3 H149064 0.503 1.701 8.417 0.5729 -1.3379 -0.2511 + 9015TIP3 H249065 0.610 1.781 8.346 -0.2429 0.0960 0.0947 + 9016TIP3 OH249066 2.912 4.356 0.944 0.4044 0.4340 -0.4398 + 9016TIP3 H149067 2.979 4.414 0.979 1.6337 0.6286 -2.9001 + 9016TIP3 H249068 2.834 4.375 0.996 1.5004 2.2349 0.6458 + 9017TIP3 OH249069 0.260 2.913 0.555 0.5561 0.3514 -0.3896 + 9017TIP3 H149070 0.269 3.009 0.552 2.5334 0.3133 1.6508 + 9017TIP3 H249071 0.318 2.881 0.487 -0.0377 0.5789 -1.0138 + 9018TIP3 OH249072 2.664 7.193 1.458 0.5368 -0.2772 0.0554 + 9018TIP3 H149073 2.746 7.178 1.505 0.4448 -0.0364 0.2961 + 9018TIP3 H249074 2.621 7.108 1.457 0.1158 -0.0931 1.2297 + 9019TIP3 OH249075 0.042 3.199 3.310 -0.0706 -0.2299 -0.3278 + 9019TIP3 H149076 0.104 3.204 3.237 -0.4059 -3.8185 -1.0428 + 9019TIP3 H249077 -0.008 3.119 3.293 -1.5129 -0.1420 2.8597 + 9020TIP3 OH249078 2.583 6.926 6.650 0.2109 0.5130 -0.0179 + 9020TIP3 H149079 2.564 7.019 6.663 0.0768 0.4433 0.2839 + 9020TIP3 H249080 2.569 6.886 6.736 -2.2866 -0.2430 -0.6909 + 9021TIP3 OH249081 3.487 0.068 9.366 0.7742 -0.2237 -0.1261 + 9021TIP3 H149082 3.533 0.152 9.369 -1.2091 0.9998 -1.4778 + 9021TIP3 H249083 3.412 0.080 9.425 0.3388 -0.9220 -0.5230 + 9022TIP3 OH249084 4.844 4.212 2.395 -0.4184 -0.3610 -0.4024 + 9022TIP3 H149085 4.888 4.144 2.344 0.2776 0.2108 -0.5825 + 9022TIP3 H249086 4.787 4.164 2.454 -1.2272 -1.0478 -1.6892 + 9023TIP3 OH249087 2.710 6.063 6.766 0.0831 0.1806 -0.0287 + 9023TIP3 H149088 2.631 6.036 6.814 1.0952 0.4087 1.8701 + 9023TIP3 H249089 2.699 6.157 6.754 -0.7314 -0.0621 -1.3882 + 9024TIP3 OH249090 0.805 6.303 0.064 0.7328 0.2296 0.7869 + 9024TIP3 H149091 0.730 6.319 0.006 0.2510 -2.0361 0.6833 + 9024TIP3 H249092 0.769 6.312 0.153 1.1193 2.2060 0.7874 + 9025TIP3 OH249093 1.287 6.093 7.685 -0.4286 0.1234 -0.6238 + 9025TIP3 H149094 1.237 6.163 7.727 0.4156 1.3054 -1.4952 + 9025TIP3 H249095 1.236 6.014 7.700 -1.5574 0.9679 0.1638 + 9026TIP3 OH249096 3.796 0.786 0.268 0.2213 -0.1160 -0.3133 + 9026TIP3 H149097 3.731 0.845 0.230 0.8957 0.7212 -0.2277 + 9026TIP3 H249098 3.784 0.794 0.362 0.0453 -0.4259 -0.3106 + 9027TIP3 OH249099 1.547 5.400 9.939 0.1158 -0.5986 -0.3932 + 9027TIP3 H149100 1.490 5.387 10.015 2.2754 -3.2494 0.9632 + 9027TIP3 H249101 1.609 5.468 9.968 -0.1256 -0.3366 -0.4830 + 9028TIP3 OH249102 0.975 1.552 8.720 0.5248 -0.1700 0.1827 + 9028TIP3 H149103 0.890 1.586 8.694 0.9497 -0.8548 -2.3370 + 9028TIP3 H249104 0.987 1.474 8.666 2.0384 -1.0533 1.7035 + 9029TIP3 OH249105 5.118 3.397 0.059 -0.0997 -0.3094 -0.3088 + 9029TIP3 H149106 5.053 3.459 0.093 -1.1385 0.0661 -2.7270 + 9029TIP3 H249107 5.066 3.328 0.019 0.9782 -0.4934 -1.4509 + 9030TIP3 OH249108 2.884 5.550 8.443 -0.3324 -0.3458 -0.2374 + 9030TIP3 H149109 2.802 5.529 8.488 -0.2625 1.2680 0.6942 + 9030TIP3 H249110 2.892 5.481 8.377 -1.9251 -1.1091 0.2961 + 9031TIP3 OH249111 2.482 4.565 0.365 -0.2592 -0.2267 0.8084 + 9031TIP3 H149112 2.401 4.611 0.384 0.7106 2.4919 -1.0876 + 9031TIP3 H249113 2.468 4.523 0.281 -0.4424 -1.7872 1.5830 + 9032TIP3 OH249114 0.830 4.970 8.963 0.2713 0.6125 0.1705 + 9032TIP3 H149115 0.770 4.953 9.035 -0.9505 -0.2124 -1.0000 + 9032TIP3 H249116 0.819 5.063 8.943 0.5418 0.8210 0.9538 + 9033TIP3 OH249117 0.955 3.553 2.856 0.2630 0.1206 0.3808 + 9033TIP3 H149118 0.942 3.458 2.856 0.4546 0.0566 2.3107 + 9033TIP3 H249119 0.894 3.586 2.921 0.7429 1.2396 0.2924 + 9034TIP3 OH249120 4.681 1.190 2.138 -0.1663 -0.5739 -0.5637 + 9034TIP3 H149121 4.665 1.110 2.187 -1.2744 0.5081 0.9539 + 9034TIP3 H249122 4.606 1.246 2.159 0.8460 1.0628 -1.1398 + 9035TIP3 OH249123 5.701 3.525 3.521 0.5744 -0.4556 0.2098 + 9035TIP3 H149124 5.609 3.503 3.508 0.1969 2.2150 -2.9381 + 9035TIP3 H249125 5.748 3.474 3.455 1.0597 -0.1234 0.2912 + 9036TIP3 OH249126 3.147 6.965 2.837 0.0855 0.5076 -0.0888 + 9036TIP3 H149127 3.149 6.872 2.816 3.0861 0.6181 -0.7259 + 9036TIP3 H249128 3.157 6.970 2.932 -2.5484 0.2215 0.2805 + 9037TIP3 OH249129 0.341 3.200 1.381 -0.3915 0.9560 -0.6872 + 9037TIP3 H149130 0.264 3.146 1.366 -1.5625 1.8951 1.5713 + 9037TIP3 H249131 0.410 3.138 1.406 -1.2572 0.3523 0.2333 + 9038TIP3 OH249132 4.574 2.596 2.887 -0.1295 -0.2222 -0.0216 + 9038TIP3 H149133 4.571 2.662 2.957 -1.4790 -0.0113 -0.2297 + 9038TIP3 H249134 4.623 2.638 2.817 -0.0206 0.1301 0.2608 + 9039TIP3 OH249135 0.691 6.506 7.642 0.4980 0.3502 -0.0175 + 9039TIP3 H149136 0.648 6.589 7.664 2.4257 1.1171 1.1062 + 9039TIP3 H249137 0.620 6.442 7.641 -1.0210 1.9514 -0.7361 + 9040TIP3 OH249138 6.048 2.076 7.550 -0.5876 0.1226 -0.1370 + 9040TIP3 H149139 5.975 2.138 7.559 0.3168 1.1475 0.4808 + 9040TIP3 H249140 6.023 2.001 7.603 -0.8308 0.8272 0.7730 + 9041TIP3 OH249141 3.623 6.341 2.699 0.3455 -0.1696 0.6591 + 9041TIP3 H149142 3.607 6.337 2.793 0.9244 -1.6313 0.7117 + 9041TIP3 H249143 3.665 6.427 2.686 1.0962 -0.3222 1.8750 + 9042TIP3 OH249144 6.724 2.104 2.286 0.1787 -0.0288 -0.4990 + 9042TIP3 H149145 6.806 2.054 2.292 -1.0903 -2.0800 1.3988 + 9042TIP3 H249146 6.694 2.111 2.376 -1.2572 1.5645 -1.0625 + 9043TIP3 OH249147 6.903 0.529 1.612 0.6113 -0.0584 0.0115 + 9043TIP3 H149148 6.864 0.469 1.549 -0.8147 1.0001 -0.1683 + 9043TIP3 H249149 6.929 0.605 1.559 -1.3559 1.1969 0.7447 + 9044TIP3 OH249150 1.491 0.350 8.131 0.8320 -0.1135 -0.1361 + 9044TIP3 H149151 1.531 0.420 8.080 2.1060 -1.8336 -1.6488 + 9044TIP3 H249152 1.424 0.312 8.073 2.5583 -2.3398 -0.8244 + 9045TIP3 OH249153 5.824 1.723 7.044 0.3474 -0.1941 0.2350 + 9045TIP3 H149154 5.768 1.704 7.119 -0.6729 -1.0400 -0.7201 + 9045TIP3 H249155 5.822 1.819 7.037 1.1850 -0.0223 1.7999 + 9046TIP3 OH249156 2.753 6.357 2.556 -0.1054 -0.1197 0.0761 + 9046TIP3 H149157 2.784 6.273 2.589 -1.0148 -1.5296 -2.3887 + 9046TIP3 H249158 2.667 6.369 2.596 0.0141 -0.3654 0.4089 + 9047TIP3 OH249159 2.431 6.532 0.996 0.3753 0.2548 -0.6206 + 9047TIP3 H149160 2.487 6.498 1.065 -0.5396 0.0462 0.0438 + 9047TIP3 H249161 2.366 6.585 1.042 0.2721 0.8315 -1.4085 + 9048TIP3 OH249162 1.205 1.404 7.729 -0.0726 -0.2193 -0.4399 + 9048TIP3 H149163 1.216 1.311 7.709 -1.4112 -0.1251 -1.8395 + 9048TIP3 H249164 1.289 1.443 7.706 0.6203 -1.0967 0.4735 + 9049TIP3 OH249165 3.701 6.187 2.107 0.2824 0.4571 0.0482 + 9049TIP3 H149166 3.658 6.150 2.031 0.9947 0.3583 -0.3082 + 9049TIP3 H249167 3.737 6.271 2.076 -1.1066 1.3707 0.7768 + 9050TIP3 OH249168 5.132 0.049 3.062 0.4249 0.1210 -0.1490 + 9050TIP3 H149169 5.201 -0.012 3.088 1.1088 0.8767 -0.1777 + 9050TIP3 H249170 5.098 0.084 3.145 0.5391 0.2568 -0.1591 + 9051TIP3 OH249171 3.250 3.691 9.747 -0.3026 -0.2084 0.1274 + 9051TIP3 H149172 3.203 3.623 9.700 0.3179 -0.2451 -0.4554 + 9051TIP3 H249173 3.210 3.773 9.717 1.7648 -0.0505 -2.4982 + 9052TIP3 OH249174 4.645 5.783 0.904 -0.2802 -0.1490 0.1418 + 9052TIP3 H149175 4.582 5.854 0.916 0.0434 -0.1363 2.0153 + 9052TIP3 H249176 4.697 5.782 0.984 1.6101 -0.6825 -1.0199 + 9053TIP3 OH249177 7.499 5.015 8.648 -0.4033 -0.0977 0.6814 + 9053TIP3 H149178 7.417 5.055 8.620 -0.4367 0.7840 1.9797 + 9053TIP3 H249179 7.566 5.080 8.627 0.1478 -1.2060 -1.2971 + 9054TIP3 OH249180 5.034 5.593 2.135 -0.0901 -0.1361 -0.9886 + 9054TIP3 H149181 5.117 5.611 2.178 -0.5859 -0.0833 -0.0152 + 9054TIP3 H249182 5.058 5.558 2.049 0.9234 0.2652 -0.8808 + 9055TIP3 OH249183 0.644 2.362 6.978 0.2219 0.0002 0.1911 + 9055TIP3 H149184 0.731 2.394 7.002 0.9044 -2.1229 0.7957 + 9055TIP3 H249185 0.658 2.314 6.896 -0.6388 0.7124 -0.3831 + 9056TIP3 OH249186 3.012 0.412 1.801 0.2341 0.2532 -0.1598 + 9056TIP3 H149187 3.052 0.378 1.882 0.1493 1.8087 0.5827 + 9056TIP3 H249188 2.918 0.410 1.818 0.1741 -0.1708 -0.5423 + 9057TIP3 OH249189 6.634 0.194 1.532 0.2512 -0.1563 -0.4252 + 9057TIP3 H149190 6.611 0.119 1.477 -0.2466 -0.3470 0.0347 + 9057TIP3 H249191 6.582 0.182 1.611 -0.5302 1.1791 -0.7257 + 9058TIP3 OH249192 0.229 0.601 8.646 0.0739 -0.5590 1.1744 + 9058TIP3 H149193 0.253 0.608 8.738 -2.3454 -1.5173 1.9624 + 9058TIP3 H249194 0.270 0.520 8.616 0.8185 -0.2725 1.3994 + 9059TIP3 OH249195 6.628 4.047 0.343 -0.1055 -0.4506 -0.3299 + 9059TIP3 H149196 6.689 3.976 0.366 -0.2456 -0.5649 -0.3052 + 9059TIP3 H249197 6.683 4.125 0.339 0.0306 -0.5397 -0.2361 + 9060TIP3 OH249198 6.379 1.924 6.685 0.2665 -0.4537 -0.4870 + 9060TIP3 H149199 6.314 1.872 6.638 0.9329 -0.8220 -1.0228 + 9060TIP3 H249200 6.374 2.011 6.645 -2.4481 0.6354 1.9180 + 9061TIP3 OH249201 1.872 7.559 8.315 0.0524 0.3864 -0.0243 + 9061TIP3 H149202 1.906 7.494 8.376 0.1995 -0.2627 -0.7847 + 9061TIP3 H249203 1.778 7.563 8.335 -0.5731 -2.2318 -1.8484 + 9062TIP3 OH249204 4.468 4.408 1.737 -0.8473 -0.8537 -0.6448 + 9062TIP3 H149205 4.423 4.417 1.821 1.2218 0.6472 0.3831 + 9062TIP3 H249206 4.534 4.477 1.738 0.4521 -1.9749 -2.7421 + 9063TIP3 OH249207 3.711 7.345 1.565 -0.2376 -0.0617 0.0293 + 9063TIP3 H149208 3.632 7.294 1.582 -0.5684 -0.9610 -3.3572 + 9063TIP3 H249209 3.782 7.281 1.566 -0.3646 -0.3203 -2.1396 + 9064TIP3 OH249210 7.121 4.293 7.939 -0.0666 -0.2967 0.4065 + 9064TIP3 H149211 7.216 4.300 7.939 -0.0678 0.0500 -1.2154 + 9064TIP3 H249212 7.103 4.200 7.924 0.0716 -0.0002 -1.9821 + 9065TIP3 OH249213 2.507 1.643 0.072 0.3444 -0.2399 -0.1768 + 9065TIP3 H149214 2.527 1.732 0.100 2.2698 -0.3546 -1.0242 + 9065TIP3 H249215 2.466 1.602 0.148 -0.2862 1.2628 0.3219 + 9066TIP3 OH249216 2.231 7.060 1.080 -0.4214 0.5907 -0.3966 + 9066TIP3 H149217 2.265 7.147 1.057 0.6064 0.3416 0.1335 + 9066TIP3 H249218 2.309 7.004 1.082 -0.8853 -0.0312 0.7148 + 9067TIP3 OH249219 1.343 1.866 1.616 0.1700 0.0762 0.0279 + 9067TIP3 H149220 1.270 1.836 1.671 -0.6217 -0.3374 -1.2218 + 9067TIP3 H249221 1.303 1.893 1.534 1.3853 0.2100 -0.5506 + 9068TIP3 OH249222 7.078 6.787 0.233 -0.2954 -0.3537 0.1300 + 9068TIP3 H149223 7.098 6.747 0.148 2.8337 0.4047 0.4038 + 9068TIP3 H249224 7.097 6.719 0.297 4.1437 0.9676 0.5346 + 9069TIP3 OH249225 5.177 2.855 8.395 -0.5991 0.0529 0.0040 + 9069TIP3 H149226 5.212 2.890 8.477 -0.7851 0.4033 -0.0638 + 9069TIP3 H249227 5.136 2.772 8.420 -0.9396 0.3133 0.3262 + 9070TIP3 OH249228 3.635 6.090 8.648 -0.0879 0.0557 0.0408 + 9070TIP3 H149229 3.689 6.015 8.624 -0.4436 -0.4953 0.9023 + 9070TIP3 H249230 3.697 6.162 8.656 0.3471 -0.2849 -0.2048 + 9071TIP3 OH249231 7.094 5.454 0.996 0.2763 -0.0909 -0.1467 + 9071TIP3 H149232 7.140 5.532 0.965 -0.8165 1.1861 1.2588 + 9071TIP3 H249233 7.139 5.381 0.955 2.4734 1.1763 -0.1336 + 9072TIP3 OH249234 6.103 1.288 0.531 0.4698 0.0076 -0.0080 + 9072TIP3 H149235 6.175 1.238 0.491 0.3131 0.6040 -1.0690 + 9072TIP3 H249236 6.129 1.379 0.521 -0.8023 0.2622 -1.1434 + 9073TIP3 OH249237 7.478 6.461 0.083 0.3729 -0.4223 -0.1666 + 9073TIP3 H149238 7.503 6.525 0.149 0.6880 0.2542 -0.9117 + 9073TIP3 H249239 7.559 6.417 0.060 0.7608 0.9827 -1.7639 + 9074TIP3 OH249240 1.175 0.558 2.356 -0.4420 -0.1227 0.4519 + 9074TIP3 H149241 1.232 0.621 2.312 -0.0682 0.1628 1.3193 + 9074TIP3 H249242 1.100 0.610 2.385 -0.3911 -0.1743 0.6840 + 9075TIP3 OH249243 6.410 2.958 8.244 0.0699 0.3662 -0.2397 + 9075TIP3 H149244 6.473 3.009 8.193 1.4769 -0.5631 0.5083 + 9075TIP3 H249245 6.350 2.922 8.178 0.2604 1.3223 -0.9640 + 9076TIP3 OH249246 2.061 3.865 8.575 -0.2343 0.3537 0.0363 + 9076TIP3 H149247 2.149 3.901 8.559 1.0651 -2.7163 -0.3772 + 9076TIP3 H249248 2.058 3.852 8.670 0.3256 -0.7483 -0.0798 + 9077TIP3 OH249249 3.673 2.940 0.067 -0.3781 0.4317 0.3349 + 9077TIP3 H149250 3.592 2.990 0.063 0.1619 1.2809 -0.5889 + 9077TIP3 H249251 3.738 2.997 0.025 0.1053 -1.3265 -1.4459 + 9078TIP3 OH249252 3.481 3.290 1.852 0.2683 -0.1361 -0.0472 + 9078TIP3 H149253 3.491 3.346 1.775 0.5574 -1.2390 -0.8352 + 9078TIP3 H249254 3.493 3.201 1.819 -0.4081 -0.6898 1.1397 + 9079TIP3 OH249255 3.108 2.151 0.543 -0.2511 0.2073 -0.4237 + 9079TIP3 H149256 3.109 2.168 0.449 -0.5825 -1.9800 -0.8711 + 9079TIP3 H249257 3.143 2.062 0.552 -0.0906 0.4158 1.5422 + 9080TIP3 OH249258 4.911 3.976 1.656 0.2949 0.1120 0.5081 + 9080TIP3 H149259 4.817 3.987 1.640 -0.1182 -2.2753 0.8817 + 9080TIP3 H249260 4.953 4.035 1.594 -1.4417 0.6141 -0.2588 + 9081TIP3 OH249261 5.428 1.849 7.885 -0.0486 -0.6394 0.3191 + 9081TIP3 H149262 5.379 1.882 7.810 0.4553 -0.8224 -0.0902 + 9081TIP3 H249263 5.442 1.757 7.866 0.4123 -0.5987 0.4565 + 9082TIP3 OH249264 4.729 0.108 7.141 0.0705 -0.4282 -0.2307 + 9082TIP3 H149265 4.710 0.016 7.163 -1.8294 0.2116 1.0475 + 9082TIP3 H249266 4.679 0.124 7.061 0.3518 -0.4837 -0.4187 + 9083TIP3 OH249267 4.444 1.134 9.068 0.0759 0.1245 -0.4171 + 9083TIP3 H149268 4.430 1.120 9.161 -1.4274 1.9280 -0.3077 + 9083TIP3 H249269 4.528 1.180 9.063 -0.6851 1.6410 0.2388 + 9084TIP3 OH249270 6.779 6.415 3.288 -0.1387 0.0120 -0.2226 + 9084TIP3 H149271 6.718 6.357 3.333 -0.6382 0.0528 -0.8269 + 9084TIP3 H249272 6.824 6.462 3.358 -0.5271 -0.2981 0.2402 + 9085TIP3 OH249273 3.527 5.854 9.370 -0.0701 -0.1042 -0.4927 + 9085TIP3 H149274 3.545 5.925 9.433 -2.4893 -1.0871 1.4724 + 9085TIP3 H249275 3.516 5.899 9.287 1.2616 1.4861 0.1128 + 9086TIP3 OH249276 1.430 7.315 6.436 0.3186 -0.5464 -0.0098 + 9086TIP3 H149277 1.431 7.263 6.517 0.6621 -1.8657 -0.8295 + 9086TIP3 H249278 1.338 7.330 6.418 0.2367 -0.3006 0.5758 + 9087TIP3 OH249279 5.675 4.066 2.491 -0.3192 -0.4945 0.5202 + 9087TIP3 H149280 5.645 4.156 2.477 -2.5587 -1.4308 -1.2824 + 9087TIP3 H249281 5.726 4.070 2.572 0.0898 2.4677 0.2226 + 9088TIP3 OH249282 5.938 3.093 7.774 -0.4629 0.3329 0.3204 + 9088TIP3 H149283 5.891 3.072 7.694 1.1474 -0.9095 -0.3261 + 9088TIP3 H249284 5.904 3.031 7.839 1.9313 -2.3273 -0.7680 + 9089TIP3 OH249285 7.350 6.539 0.747 -0.0638 -0.7413 0.3815 + 9089TIP3 H149286 7.298 6.478 0.800 0.0865 1.2952 3.1464 + 9089TIP3 H249287 7.319 6.626 0.774 3.8989 0.5679 1.4123 + 9090TIP3 OH249288 4.438 2.264 7.632 -0.2405 0.0814 -0.5017 + 9090TIP3 H149289 4.488 2.221 7.701 1.2926 1.6006 -0.5956 + 9090TIP3 H249290 4.362 2.207 7.618 0.9978 -1.8617 0.2580 + 9091TIP3 OH249291 6.022 0.432 8.121 -0.2565 0.5194 0.1437 + 9091TIP3 H149292 6.009 0.385 8.204 -0.8651 -0.0119 -0.2365 + 9091TIP3 H249293 6.103 0.481 8.134 0.1975 -0.3364 0.6997 + 9092TIP3 OH249294 7.263 0.689 8.462 0.4985 0.0753 0.7845 + 9092TIP3 H149295 7.352 0.718 8.443 0.6339 -1.7198 -1.8937 + 9092TIP3 H249296 7.274 0.609 8.514 0.5201 -0.5775 -0.1992 + 9093TIP3 OH249297 6.328 6.032 7.555 0.1877 0.0468 0.0084 + 9093TIP3 H149298 6.382 5.966 7.511 1.4766 0.6022 0.6861 + 9093TIP3 H249299 6.241 5.993 7.560 1.2775 -2.4663 2.0801 + 9094TIP3 OH249300 4.955 2.559 2.906 0.1223 0.0062 -0.6549 + 9094TIP3 H149301 4.893 2.619 2.947 -0.2763 -0.9696 0.2234 + 9094TIP3 H249302 5.032 2.612 2.887 -0.2530 0.8079 0.0037 + 9095TIP3 OH249303 7.519 6.133 1.780 -0.4886 -0.5437 0.2704 + 9095TIP3 H149304 7.560 6.057 1.822 -2.0345 -1.2080 0.6489 + 9095TIP3 H249305 7.548 6.207 1.833 1.5639 -0.7416 -0.4805 + 9096TIP3 OH249306 2.231 2.502 8.390 0.1874 0.2742 -0.9004 + 9096TIP3 H149307 2.187 2.435 8.339 -0.5672 0.5100 -0.5784 + 9096TIP3 H249308 2.177 2.511 8.469 1.1089 0.2014 -0.2550 + 9097TIP3 OH249309 5.044 6.027 7.402 0.0450 0.0343 0.4359 + 9097TIP3 H149310 5.084 6.019 7.316 1.5518 0.4504 1.0732 + 9097TIP3 H249311 4.953 6.054 7.384 0.0286 -0.9189 -1.0342 + 9098TIP3 OH249312 3.877 3.808 8.351 0.2237 -0.4326 0.6801 + 9098TIP3 H149313 3.944 3.748 8.318 0.1741 -0.4148 0.5460 + 9098TIP3 H249314 3.805 3.751 8.378 -0.3583 -0.3715 -0.6628 + 9099TIP3 OH249315 5.498 6.329 9.005 0.2084 0.1446 -0.4553 + 9099TIP3 H149316 5.565 6.285 9.058 -0.0858 -1.2375 -1.1861 + 9099TIP3 H249317 5.436 6.365 9.069 0.4985 -0.4604 0.1693 + 9100TIP3 OH249318 6.939 7.546 1.034 -0.4174 0.0375 -0.5700 + 9100TIP3 H149319 7.009 7.486 1.058 -0.7281 0.2038 0.8118 + 9100TIP3 H249320 6.858 7.496 1.046 -0.6225 0.3629 -0.5726 + 9101TIP3 OH249321 3.499 3.087 2.240 0.2492 -0.2933 0.4356 + 9101TIP3 H149322 3.509 3.007 2.292 0.6991 -0.6010 -0.1123 + 9101TIP3 H249323 3.517 3.059 2.150 0.6694 0.4809 0.2736 + 9102TIP3 OH249324 7.114 0.459 2.099 -0.1418 -0.4254 -0.2601 + 9102TIP3 H149325 7.046 0.392 2.105 -0.8502 0.1031 -1.9075 + 9102TIP3 H249326 7.094 0.519 2.171 -1.4008 -0.3069 -0.6868 + 9103TIP3 OH249327 1.138 7.172 1.290 0.1313 0.3312 0.5361 + 9103TIP3 H149328 1.100 7.136 1.210 1.2892 0.1837 0.0437 + 9103TIP3 H249329 1.129 7.267 1.281 0.0435 0.3057 0.3528 + 9104TIP3 OH249330 0.934 7.029 7.518 0.0916 -0.0009 0.2987 + 9104TIP3 H149331 1.028 7.017 7.511 0.2937 -0.7587 2.9939 + 9104TIP3 H249332 0.897 6.968 7.454 1.3672 1.2941 -1.7736 + 9105TIP3 OH249333 5.036 1.921 2.289 -0.0184 0.1570 -0.2459 + 9105TIP3 H149334 5.108 1.860 2.310 0.1716 0.2946 -0.4944 + 9105TIP3 H249335 4.988 1.930 2.371 -0.5390 -0.9810 -0.4044 + 9106TIP3 OH249336 0.334 1.286 8.124 -0.3254 0.0992 0.0294 + 9106TIP3 H149337 0.360 1.194 8.124 1.9787 0.6870 0.8164 + 9106TIP3 H249338 0.239 1.284 8.114 -0.2214 -2.3076 -1.0067 + 9107TIP3 OH249339 5.195 4.847 9.746 -0.0532 -0.4299 0.1334 + 9107TIP3 H149340 5.237 4.762 9.740 2.1468 0.5874 0.1265 + 9107TIP3 H249341 5.179 4.859 9.839 1.4115 -0.0942 0.3727 + 9108TIP3 OH249342 3.342 2.116 0.106 0.5916 -0.0321 -0.1535 + 9108TIP3 H149343 3.306 2.053 0.168 0.2733 0.2728 -0.0315 + 9108TIP3 H249344 3.347 2.067 0.024 -0.0886 -0.0820 -0.1715 + 9109TIP3 OH249345 6.108 6.386 8.356 -0.7925 0.8738 0.2539 + 9109TIP3 H149346 6.149 6.473 8.361 -1.3755 1.1297 0.7227 + 9109TIP3 H249347 6.111 6.364 8.262 -0.8306 1.4883 0.1026 + 9110TIP3 OH249348 2.051 6.388 1.865 0.0371 0.5627 0.3857 + 9110TIP3 H149349 2.126 6.369 1.808 0.7533 3.2289 0.3402 + 9110TIP3 H249350 2.087 6.384 1.954 0.1045 1.3391 0.3924 + 9111TIP3 OH249351 0.165 5.517 0.298 -0.6622 0.0959 -0.0255 + 9111TIP3 H149352 0.089 5.490 0.248 -0.8317 -0.9482 0.7607 + 9111TIP3 H249353 0.226 5.552 0.233 -1.1733 -0.5394 -0.8608 + 9112TIP3 OH249354 7.055 2.804 2.456 -0.5362 -0.0963 -0.3698 + 9112TIP3 H149355 7.033 2.791 2.548 0.7555 0.4383 0.0318 + 9112TIP3 H249356 7.062 2.715 2.420 1.2622 -0.4074 0.6394 + 9113TIP3 OH249357 6.603 2.716 3.197 -0.1431 -0.6339 -0.4497 + 9113TIP3 H149358 6.589 2.753 3.284 -0.2195 0.1848 -0.8045 + 9113TIP3 H249359 6.580 2.623 3.207 1.1118 -0.8535 0.7212 + 9114TIP3 OH249360 0.314 6.537 7.538 0.2685 0.6112 -0.0350 + 9114TIP3 H149361 0.282 6.600 7.603 0.1193 0.5851 -0.0823 + 9114TIP3 H249362 0.240 6.479 7.523 1.1798 -1.2496 2.0083 + 9115TIP3 OH249363 7.547 2.114 7.042 -0.1032 0.1963 -0.3754 + 9115TIP3 H149364 7.632 2.151 7.065 -0.2605 0.8436 -0.8224 + 9115TIP3 H249365 7.517 2.166 6.967 -0.5132 -0.5700 -0.7521 + 9116TIP3 OH249366 2.192 5.790 7.178 0.0022 -0.0392 0.1624 + 9116TIP3 H149367 2.200 5.737 7.098 -0.2640 -1.1854 0.8830 + 9116TIP3 H249368 2.100 5.783 7.203 0.3169 -0.6293 1.2026 + 9117TIP3 OH249369 3.745 5.810 1.345 -0.4812 0.6337 -0.0646 + 9117TIP3 H149370 3.654 5.830 1.363 -0.6688 0.3439 -0.6403 + 9117TIP3 H249371 3.792 5.891 1.362 -0.9865 1.0743 -0.7193 + 9118TIP3 OH249372 6.402 4.168 8.572 0.0339 -0.5716 0.6814 + 9118TIP3 H149373 6.405 4.222 8.651 -3.0461 -1.5117 1.5502 + 9118TIP3 H249374 6.369 4.226 8.504 -1.8087 -0.8884 1.2560 + 9119TIP3 OH249375 4.044 5.212 2.184 -0.7224 -0.2744 0.2822 + 9119TIP3 H149376 4.016 5.171 2.266 -0.2826 0.9722 1.0797 + 9119TIP3 H249377 4.137 5.189 2.176 0.0182 1.9897 1.6770 + 9120TIP3 OH249378 6.835 0.780 9.440 -0.5629 -0.2652 -0.7525 + 9120TIP3 H149379 6.849 0.795 9.534 0.0698 1.4285 -1.0834 + 9120TIP3 H249380 6.773 0.707 9.437 -0.2939 -0.6259 0.9689 + 9121TIP3 OH249381 0.352 6.657 2.210 -0.4277 -0.1996 0.3396 + 9121TIP3 H149382 0.437 6.678 2.172 -1.4613 0.6412 -1.6878 + 9121TIP3 H249383 0.365 6.574 2.256 1.9484 0.9375 1.8964 + 9122TIP3 OH249384 5.570 0.856 1.333 -0.6863 -0.5567 0.5702 + 9122TIP3 H149385 5.541 0.880 1.245 -1.7128 -1.9894 0.4928 + 9122TIP3 H249386 5.666 0.862 1.329 -0.6557 -1.5939 -0.9520 + 9123TIP3 OH249387 3.441 6.939 9.703 -0.6941 -0.5724 -0.0672 + 9123TIP3 H149388 3.348 6.932 9.685 -0.8245 1.8398 -0.6043 + 9123TIP3 H249389 3.451 7.022 9.749 1.1735 -0.8990 0.2073 + 9124TIP3 OH249390 0.604 0.628 3.339 0.4332 -0.5556 0.1354 + 9124TIP3 H149391 0.672 0.560 3.339 1.2267 0.2173 0.8037 + 9124TIP3 H249392 0.649 0.707 3.370 -0.6923 0.0626 0.2340 + 9125TIP3 OH249393 0.572 1.236 1.235 -0.0667 -0.1285 -0.2327 + 9125TIP3 H149394 0.496 1.257 1.289 0.8276 0.7072 0.7518 + 9125TIP3 H249395 0.574 1.140 1.232 -1.2976 -0.1632 -0.5144 + 9126TIP3 OH249396 3.510 5.112 2.744 0.1232 0.3073 -0.1702 + 9126TIP3 H149397 3.566 5.190 2.746 -0.3305 0.6494 1.5477 + 9126TIP3 H249398 3.570 5.040 2.766 0.1472 0.4879 0.3765 + 9127TIP3 OH249399 1.849 2.830 3.125 0.5364 -0.2673 0.6591 + 9127TIP3 H149400 1.942 2.822 3.147 0.5798 0.3914 0.7401 + 9127TIP3 H249401 1.833 2.759 3.062 1.4731 0.5450 -0.5599 + 9128TIP3 OH249402 2.223 1.607 0.552 0.0831 -0.0874 0.6086 + 9128TIP3 H149403 2.166 1.653 0.491 0.7201 -0.0349 0.0336 + 9128TIP3 H249404 2.247 1.672 0.617 -0.2328 -0.0178 0.6565 + 9129TIP3 OH249405 6.015 5.045 2.909 -0.3839 -0.7740 -0.0286 + 9129TIP3 H149406 6.004 4.985 2.982 -2.3642 0.0784 0.4416 + 9129TIP3 H249407 5.937 5.031 2.855 0.6212 -0.7777 -1.5527 + 9130TIP3 OH249408 4.297 5.477 0.323 -0.1824 0.6023 0.1342 + 9130TIP3 H149409 4.231 5.445 0.261 1.3958 -2.5143 -0.1340 + 9130TIP3 H249410 4.349 5.540 0.272 -0.2597 -0.2517 -1.0470 + 9131TIP3 OH249411 7.307 2.144 2.673 -0.1350 0.1015 -0.1242 + 9131TIP3 H149412 7.379 2.154 2.736 -0.6502 0.8979 0.3532 + 9131TIP3 H249413 7.328 2.063 2.626 0.7626 0.0043 0.4099 + 9132TIP3 OH249414 5.636 2.177 2.647 -0.3171 0.2397 -0.0584 + 9132TIP3 H149415 5.588 2.135 2.718 2.2891 -2.8447 0.1171 + 9132TIP3 H249416 5.663 2.261 2.683 -2.4702 0.5147 1.0669 + 9133TIP3 OH249417 3.190 1.798 0.738 0.0422 -0.2179 0.0410 + 9133TIP3 H149418 3.141 1.747 0.674 0.7704 0.0562 -0.7623 + 9133TIP3 H249419 3.141 1.789 0.819 -1.6446 0.5345 -0.8616 + 9134TIP3 OH249420 7.361 0.476 7.387 -0.0010 -0.3644 0.0409 + 9134TIP3 H149421 7.349 0.538 7.316 -0.1916 -0.0011 0.3893 + 9134TIP3 H249422 7.321 0.517 7.463 -0.7263 -1.1919 0.1295 + 9135TIP3 OH249423 2.270 4.902 7.658 0.8301 -0.2723 0.1451 + 9135TIP3 H149424 2.174 4.902 7.668 0.6433 -0.2098 -1.4794 + 9135TIP3 H249425 2.291 4.989 7.624 1.0761 -1.2790 -2.4993 + 9136TIP3 OH249426 1.870 7.241 9.319 0.4831 0.3072 0.6369 + 9136TIP3 H149427 1.886 7.334 9.300 -0.4355 0.2561 -0.4930 + 9136TIP3 H249428 1.903 7.195 9.242 0.8234 -0.3051 1.1444 + 9137TIP3 OH249429 4.401 1.973 8.860 0.5156 0.2700 0.4371 + 9137TIP3 H149430 4.389 2.045 8.923 -2.2541 0.0525 0.2820 + 9137TIP3 H249431 4.326 1.915 8.876 0.2900 -0.3215 -2.3381 + 9138TIP3 OH249432 6.049 4.061 8.905 0.5485 -0.0343 0.0065 + 9138TIP3 H149433 6.122 4.060 8.843 1.2870 1.6119 0.7773 + 9138TIP3 H249434 6.089 4.043 8.990 0.7130 3.8002 0.9299 + 9139TIP3 OH249435 3.315 4.115 9.657 0.1201 -0.3882 -0.6512 + 9139TIP3 H149436 3.287 4.206 9.648 -1.2419 -0.9661 -3.4338 + 9139TIP3 H249437 3.410 4.119 9.656 0.1450 1.1156 1.5787 + 9140TIP3 OH249438 1.633 0.442 0.955 0.2339 -0.2814 -0.4603 + 9140TIP3 H149439 1.608 0.400 1.038 -0.2575 2.0510 0.6562 + 9140TIP3 H249440 1.727 0.457 0.964 -0.0094 1.0005 0.2320 + 9141TIP3 OH249441 1.468 0.629 2.357 -0.2949 0.3054 0.1125 + 9141TIP3 H149442 1.409 0.575 2.409 -0.8508 -0.6066 -1.3907 + 9141TIP3 H249443 1.410 0.692 2.313 0.0173 0.2918 -0.3232 + 9142TIP3 OH249444 0.480 6.666 7.732 0.3883 0.4137 0.0499 + 9142TIP3 H149445 0.493 6.730 7.802 -1.9971 1.5822 -0.4841 + 9142TIP3 H249446 0.454 6.717 7.656 0.8015 -1.0184 -1.1192 + 9143TIP3 OH249447 2.286 0.272 2.701 0.6680 0.5687 -0.0035 + 9143TIP3 H149448 2.316 0.212 2.768 -1.5507 -1.5752 -0.7815 + 9143TIP3 H249449 2.342 0.255 2.625 0.3366 -0.2363 -0.0730 + 9144TIP3 OH249450 5.183 3.166 7.861 0.7154 -0.2020 0.3173 + 9144TIP3 H149451 5.207 3.216 7.783 0.6374 -0.3284 0.2121 + 9144TIP3 H249452 5.137 3.090 7.828 -0.6251 0.4750 0.5608 + 9145TIP3 OH249453 1.831 4.302 7.940 0.6387 0.0467 0.6267 + 9145TIP3 H149454 1.830 4.247 7.861 -2.8056 1.6617 -0.6550 + 9145TIP3 H249455 1.892 4.372 7.919 0.5616 -0.1180 -0.1877 + 9146TIP3 OH249456 0.386 6.673 9.520 -0.3562 -0.3660 -0.0125 + 9146TIP3 H149457 0.350 6.587 9.540 -0.5161 0.1159 1.9680 + 9146TIP3 H249458 0.309 6.729 9.510 -0.2363 -0.2223 -0.1342 + 9147TIP3 OH249459 6.952 3.316 0.198 -0.3848 -0.1425 0.0849 + 9147TIP3 H149460 6.871 3.315 0.148 0.1016 0.4505 -0.7222 + 9147TIP3 H249461 6.927 3.280 0.284 -1.9193 1.8158 0.5189 + 9148TIP3 OH249462 4.032 7.076 0.284 0.2538 -0.5478 0.1173 + 9148TIP3 H149463 4.126 7.058 0.286 0.2682 -0.5819 -0.5215 + 9148TIP3 H249464 3.999 7.042 0.367 0.3181 -3.2271 -0.8584 + 9149TIP3 OH249465 1.268 2.532 8.308 0.8140 -0.6243 0.1088 + 9149TIP3 H149466 1.265 2.482 8.226 -1.6154 0.2049 -0.3837 + 9149TIP3 H249467 1.348 2.584 8.301 -0.2140 0.8186 -2.6579 + 9150TIP3 OH249468 6.676 2.901 8.573 0.2025 -0.4497 -0.1179 + 9150TIP3 H149469 6.595 2.908 8.623 1.1297 1.2046 1.2574 + 9150TIP3 H249470 6.668 2.967 8.504 1.2140 1.3436 1.3771 + 9151TIP3 OH249471 4.978 6.744 0.212 -0.4134 -0.2489 0.4603 + 9151TIP3 H149472 5.053 6.689 0.188 -0.4390 -0.1587 0.1648 + 9151TIP3 H249473 4.927 6.750 0.131 -0.0936 0.7160 0.3289 + 9152TIP3 OH249474 3.477 4.005 8.616 0.2460 -0.4999 0.2423 + 9152TIP3 H149475 3.500 3.913 8.628 -0.3552 -0.5935 0.7690 + 9152TIP3 H249476 3.526 4.033 8.539 1.0993 -1.0218 0.5860 + 9153TIP3 OH249477 4.592 3.200 1.311 0.7280 0.0788 0.6991 + 9153TIP3 H149478 4.519 3.138 1.305 1.0230 -0.2894 0.8471 + 9153TIP3 H249479 4.632 3.198 1.224 1.3966 -0.7712 1.0060 + 9154TIP3 OH249480 4.157 0.582 8.322 0.1133 0.0364 -0.7200 + 9154TIP3 H149481 4.167 0.594 8.416 -1.6113 1.3680 -0.6701 + 9154TIP3 H249482 4.194 0.661 8.284 1.0547 -0.6189 -1.2009 + 9155TIP3 OH249483 6.286 0.385 1.298 -0.0483 -0.2772 0.8519 + 9155TIP3 H149484 6.341 0.444 1.246 0.1886 -0.2722 1.1041 + 9155TIP3 H249485 6.306 0.298 1.264 1.0597 -0.4113 1.7569 + 9156TIP3 OH249486 3.978 3.939 7.294 0.5274 -0.2701 -0.3572 + 9156TIP3 H149487 3.928 3.864 7.325 0.5174 0.2181 0.8896 + 9156TIP3 H249488 4.068 3.922 7.322 0.5807 0.0268 -0.3370 + 9157TIP3 OH249489 6.796 3.896 2.449 -0.1326 0.2972 0.4061 + 9157TIP3 H149490 6.803 3.850 2.533 -0.4815 -0.9602 -0.2332 + 9157TIP3 H249491 6.717 3.949 2.457 0.3645 0.9374 1.2152 + 9158TIP3 OH249492 0.734 3.277 3.463 0.1343 0.2618 0.1450 + 9158TIP3 H149493 0.725 3.184 3.487 0.8936 0.6283 2.0400 + 9158TIP3 H249494 0.647 3.314 3.480 0.0600 0.0586 0.2219 + 9159TIP3 OH249495 1.301 4.354 0.102 0.0302 -0.5495 0.2412 + 9159TIP3 H149496 1.293 4.403 0.020 -0.3981 -2.8182 -1.1614 + 9159TIP3 H249497 1.219 4.306 0.109 0.3504 -0.9121 1.6567 + 9160TIP3 OH249498 1.033 2.388 8.849 0.3650 -0.4362 0.7823 + 9160TIP3 H149499 1.094 2.459 8.871 0.5667 -0.7533 1.2541 + 9160TIP3 H249500 1.002 2.410 8.761 2.5706 -1.2317 -0.2686 + 9161TIP3 OH249501 0.741 3.237 0.433 -0.2154 0.0020 0.0587 + 9161TIP3 H149502 0.653 3.265 0.459 0.5381 0.1663 2.7555 + 9161TIP3 H249503 0.784 3.318 0.404 -0.7647 0.0114 -0.7626 + 9162TIP3 OH249504 0.850 6.869 2.455 0.1711 -0.0966 -0.2705 + 9162TIP3 H149505 0.868 6.914 2.537 -0.5488 -2.2636 1.1489 + 9162TIP3 H249506 0.764 6.901 2.428 0.6308 1.0095 -0.5206 + 9163TIP3 OH249507 4.147 7.098 1.906 0.5170 -0.4898 0.3766 + 9163TIP3 H149508 4.179 7.119 1.994 -0.0243 0.2027 0.4129 + 9163TIP3 H249509 4.211 7.034 1.872 -0.8842 -3.2051 2.4144 + 9164TIP3 OH249510 5.488 0.765 8.531 -0.3688 0.4378 0.2278 + 9164TIP3 H149511 5.461 0.759 8.623 -0.4152 -1.8261 0.1239 + 9164TIP3 H249512 5.406 0.782 8.484 -0.2129 2.5298 0.6442 + 9165TIP3 OH249513 2.929 5.991 1.614 0.0602 0.7020 -0.6346 + 9165TIP3 H149514 2.896 6.045 1.686 -0.6421 -0.6787 0.1314 + 9165TIP3 H249515 2.994 5.934 1.655 -0.3066 -0.0593 -1.0987 + 9166TIP3 OH249516 5.171 1.817 8.303 0.4149 0.0156 0.2361 + 9166TIP3 H149517 5.244 1.804 8.243 0.7992 0.4068 0.6126 + 9166TIP3 H249518 5.208 1.807 8.390 -0.1798 -0.7219 0.4128 + 9167TIP3 OH249519 5.187 6.811 0.447 0.0246 -0.3878 0.0270 + 9167TIP3 H149520 5.167 6.747 0.379 -0.7958 1.2288 -1.2989 + 9167TIP3 H249521 5.106 6.819 0.497 0.4857 -1.2189 0.9737 + 9168TIP3 OH249522 0.139 4.440 0.016 0.1580 0.0652 0.6785 + 9168TIP3 H149523 0.163 4.517 -0.036 -1.6301 0.5288 0.4833 + 9168TIP3 H249524 0.044 4.442 0.019 0.1349 -1.3872 1.8513 + 9169TIP3 OH249525 7.242 6.369 9.697 -0.5847 0.2442 0.0515 + 9169TIP3 H149526 7.187 6.406 9.628 1.9895 1.6656 -1.4090 + 9169TIP3 H249527 7.275 6.287 9.660 2.2590 1.8606 -1.4156 + 9170TIP3 OH249528 5.907 7.193 0.733 0.5823 0.1783 -0.0668 + 9170TIP3 H149529 5.994 7.210 0.768 0.8357 -1.1827 0.0303 + 9170TIP3 H249530 5.903 7.097 0.725 -0.9724 0.2074 0.1133 + 9171TIP3 OH249531 6.274 1.458 0.315 0.0588 -0.4651 -0.5851 + 9171TIP3 H149532 6.185 1.488 0.333 0.3154 -0.2145 0.2848 + 9171TIP3 H249533 6.309 1.523 0.253 -0.0014 0.0338 -0.1005 + 9172TIP3 OH249534 3.288 2.703 9.072 0.2042 -0.5910 -0.1499 + 9172TIP3 H149535 3.294 2.682 9.165 0.9777 0.8324 0.1388 + 9172TIP3 H249536 3.194 2.708 9.055 0.0349 1.3881 1.1098 + 9173TIP3 OH249537 2.925 4.504 1.735 0.1234 -0.5226 0.2235 + 9173TIP3 H149538 2.960 4.457 1.811 0.2539 -1.7032 -0.5530 + 9173TIP3 H249539 2.830 4.504 1.748 0.1512 -0.6198 0.4335 + 9174TIP3 OH249540 3.836 4.525 8.175 -0.1606 -0.4832 -0.4100 + 9174TIP3 H149541 3.810 4.533 8.267 -1.7111 -0.3809 -0.8331 + 9174TIP3 H249542 3.860 4.433 8.165 -1.7826 -0.9358 -0.3280 + 9175TIP3 OH249543 4.165 2.165 8.700 0.3456 0.8994 0.1609 + 9175TIP3 H149544 4.177 2.230 8.769 -0.8978 0.8655 0.4288 + 9175TIP3 H249545 4.169 2.081 8.745 3.6534 0.6058 -0.4020 + 9176TIP3 OH249546 7.439 0.397 1.519 0.2531 0.5658 0.1744 + 9176TIP3 H149547 7.453 0.307 1.490 0.6504 1.3426 -2.2600 + 9176TIP3 H249548 7.344 0.409 1.517 0.2881 0.6891 -1.1672 + 9177TIP3 OH249549 0.317 6.974 1.595 -0.4279 -0.5401 -0.5265 + 9177TIP3 H149550 0.252 7.034 1.630 -0.2250 -0.2367 -0.6668 + 9177TIP3 H249551 0.274 6.934 1.519 -0.4378 -0.3149 -0.6400 + 9178TIP3 OH249552 7.179 5.314 9.092 -0.0490 0.1204 -0.3003 + 9178TIP3 H149553 7.202 5.378 9.024 -0.9454 0.8398 0.0529 + 9178TIP3 H249554 7.095 5.344 9.125 0.2295 -0.3913 0.9232 + 9179TIP3 OH249555 0.085 7.128 1.666 0.0914 -0.1592 -0.1538 + 9179TIP3 H149556 0.053 7.152 1.753 -0.0385 -0.7602 -0.0308 + 9179TIP3 H249557 0.074 7.208 1.613 -0.3732 0.0325 0.2267 + 9180TIP3 OH249558 3.665 3.334 0.480 -0.1613 -0.4227 0.3110 + 9180TIP3 H149559 3.577 3.318 0.515 -0.0827 -0.4526 0.4998 + 9180TIP3 H249560 3.701 3.404 0.535 -1.5217 2.5006 -2.2293 + 9181TIP3 OH249561 3.904 3.444 8.024 -0.8319 -0.7915 0.6071 + 9181TIP3 H149562 3.912 3.383 7.950 1.2778 0.3056 -0.1447 + 9181TIP3 H249563 3.839 3.508 7.995 0.0211 -0.3355 -0.3709 + 9182TIP3 OH249564 5.650 0.335 2.181 0.7762 -0.2693 0.6439 + 9182TIP3 H149565 5.592 0.353 2.255 -0.6719 -0.3978 -0.3978 + 9182TIP3 H249566 5.737 0.360 2.211 -0.0077 1.1293 1.8575 + 9183TIP3 OH249567 0.885 0.773 8.402 -0.3235 -0.0047 0.4306 + 9183TIP3 H149568 0.950 0.704 8.417 -1.9415 -1.5353 0.8794 + 9183TIP3 H249569 0.898 0.835 8.474 -0.9540 -1.6351 2.0624 + 9184TIP3 OH249570 6.512 5.815 7.480 -0.3150 -0.7353 -0.4735 + 9184TIP3 H149571 6.577 5.870 7.436 -0.7287 -1.6457 -2.3206 + 9184TIP3 H249572 6.462 5.776 7.408 -2.2371 -0.8674 0.8646 + 9185TIP3 OH249573 1.962 4.116 2.944 -0.0329 -0.0439 0.3203 + 9185TIP3 H149574 1.875 4.076 2.947 -0.4830 0.9312 2.7925 + 9185TIP3 H249575 1.995 4.107 3.034 3.3713 -2.3024 -0.9852 + 9186TIP3 OH249576 6.230 2.091 6.391 0.2128 0.3363 0.2867 + 9186TIP3 H149577 6.179 2.100 6.471 -0.1104 -0.4934 0.1867 + 9186TIP3 H249578 6.249 2.181 6.363 -2.5599 0.7424 -0.5461 + 9187TIP3 OH249579 4.204 4.952 7.605 0.4685 0.2938 -0.2410 + 9187TIP3 H149580 4.174 4.896 7.676 -0.0415 1.1711 0.2558 + 9187TIP3 H249581 4.168 4.912 7.526 1.3615 -0.9077 -0.0649 + 9188TIP3 OH249582 6.036 4.025 0.608 0.3832 0.4464 -0.3508 + 9188TIP3 H149583 6.090 3.988 0.538 0.8886 0.7622 -0.1321 + 9188TIP3 H249584 5.991 3.949 0.646 -0.9469 0.3989 -1.8692 + 9189TIP3 OH249585 7.162 1.629 8.652 -0.4121 -0.0668 -0.9163 + 9189TIP3 H149586 7.194 1.568 8.585 -0.2832 -1.0832 0.0430 + 9189TIP3 H249587 7.108 1.691 8.604 0.6193 -0.0680 -2.1368 + 9190TIP3 OH249588 2.757 2.283 7.820 -0.3088 0.4297 -0.4133 + 9190TIP3 H149589 2.666 2.307 7.834 -0.4717 -0.5858 0.3956 + 9190TIP3 H249590 2.807 2.359 7.851 -0.8440 0.4032 0.5504 + 9191TIP3 OH249591 5.196 3.219 8.675 -0.0811 0.3240 0.1269 + 9191TIP3 H149592 5.108 3.225 8.636 0.2150 -0.4288 -0.6886 + 9191TIP3 H249593 5.180 3.192 8.765 -0.6717 -0.4210 -0.1862 + 9192TIP3 OH249594 3.569 2.612 0.888 0.4260 0.0321 -0.5217 + 9192TIP3 H149595 3.547 2.588 0.798 1.8401 0.3432 -0.9706 + 9192TIP3 H249596 3.538 2.702 0.897 0.1525 -0.0481 -0.6515 + 9193TIP3 OH249597 5.977 5.051 8.272 -0.2072 0.0763 -0.1440 + 9193TIP3 H149598 6.046 5.010 8.325 1.9040 1.6316 -1.5008 + 9193TIP3 H249599 5.915 5.086 8.336 0.1742 -1.4655 1.1314 + 9194TIP3 OH249600 2.282 7.019 7.904 -0.3142 -0.0402 0.1321 + 9194TIP3 H149601 2.258 7.092 7.846 -1.9313 -0.4815 0.2019 + 9194TIP3 H249602 2.232 7.034 7.984 0.6706 -0.3155 0.8280 + 9195TIP3 OH249603 5.436 7.211 7.175 1.2273 0.0944 0.4290 + 9195TIP3 H149604 5.455 7.285 7.117 3.4315 0.1400 1.1248 + 9195TIP3 H249605 5.347 7.228 7.207 0.9377 1.3866 -0.9604 + 9196TIP3 OH249606 5.886 0.949 7.468 -0.2355 0.2446 -0.0446 + 9196TIP3 H149607 5.880 0.958 7.373 1.1095 -2.5878 -0.5054 + 9196TIP3 H249608 5.940 0.871 7.481 -2.6518 -1.1302 3.0176 + 9197TIP3 OH249609 3.079 2.536 0.511 0.3528 -0.0305 -0.3234 + 9197TIP3 H149610 3.111 2.509 0.596 -0.1713 2.2467 0.6710 + 9197TIP3 H249611 3.156 2.571 0.466 0.5901 -1.0516 -0.7370 + 9198TIP3 OH249612 4.695 6.503 1.049 0.1062 -0.0033 -0.2170 + 9198TIP3 H149613 4.671 6.448 0.975 1.9943 -0.0818 -0.8057 + 9198TIP3 H249614 4.729 6.443 1.114 -2.0639 -0.0065 1.0275 + 9199TIP3 OH249615 6.892 1.369 1.404 0.1603 -0.5877 -0.1696 + 9199TIP3 H149616 6.945 1.423 1.346 1.3534 1.6506 2.7125 + 9199TIP3 H249617 6.934 1.283 1.404 2.0951 0.3288 -0.1111 + 9200TIP3 OH249618 1.823 5.103 2.058 0.6067 -0.2131 -0.1357 + 9200TIP3 H149619 1.787 5.044 2.126 0.9139 0.1166 0.3199 + 9200TIP3 H249620 1.813 5.055 1.977 -0.6411 -0.2386 0.0158 + 9201TIP3 OH249621 3.908 0.031 8.955 -0.3067 0.5003 0.1886 + 9201TIP3 H149622 3.894 0.090 8.881 0.7160 1.6867 0.9151 + 9201TIP3 H249623 3.820 0.016 8.990 -0.6979 0.6676 -0.6892 + 9202TIP3 OH249624 3.258 4.737 8.686 0.1507 0.2533 -0.3044 + 9202TIP3 H149625 3.274 4.644 8.703 -1.5305 0.1915 1.3125 + 9202TIP3 H249626 3.180 4.738 8.631 0.4054 0.6996 -0.6600 + 9203TIP3 OH249627 1.852 5.189 8.443 -0.2088 -0.0452 0.9632 + 9203TIP3 H149628 1.940 5.188 8.480 -0.7342 -0.9962 2.2720 + 9203TIP3 H249629 1.794 5.206 8.517 -1.3020 -1.8614 0.6072 + 9204TIP3 OH249630 3.591 7.339 6.821 -0.0275 0.1256 -0.6217 + 9204TIP3 H149631 3.639 7.309 6.744 0.1608 -0.1500 -0.3977 + 9204TIP3 H249632 3.525 7.399 6.786 1.0720 1.2502 -0.8599 + 9205TIP3 OH249633 6.227 7.193 9.141 0.2145 0.4126 -0.2315 + 9205TIP3 H149634 6.212 7.099 9.133 -0.0882 0.4217 0.2091 + 9205TIP3 H249635 6.296 7.201 9.207 0.3292 0.4950 -0.3600 + 9206TIP3 OH249636 7.367 7.506 9.909 0.1352 -0.5299 0.1187 + 9206TIP3 H149637 7.447 7.476 9.865 -0.5154 -1.9016 -0.1958 + 9206TIP3 H249638 7.392 7.589 9.950 1.0755 0.2362 -1.8889 + 9207TIP3 OH249639 5.123 3.338 8.961 0.2718 -0.2413 -0.0427 + 9207TIP3 H149640 5.031 3.364 8.966 0.6826 1.2113 4.0594 + 9207TIP3 H249641 5.171 3.421 8.956 1.4006 -0.8944 -0.3878 + 9208TIP3 OH249642 0.110 5.118 0.202 -0.1960 -0.4862 -0.1256 + 9208TIP3 H149643 0.147 5.146 0.286 -1.1867 0.8639 -0.0979 + 9208TIP3 H249644 0.176 5.142 0.137 0.0381 -0.3788 0.1507 + 9209TIP3 OH249645 6.109 1.063 1.345 0.3913 -0.0720 0.1301 + 9209TIP3 H149646 6.113 0.968 1.343 1.3823 -0.0304 -1.1564 + 9209TIP3 H249647 6.144 1.087 1.430 1.8292 -0.8232 -0.2175 + 9210TIP3 OH249648 2.020 1.380 2.054 -0.2080 -0.6607 0.3135 + 9210TIP3 H149649 2.013 1.290 2.087 -0.1634 -1.7649 -2.3842 + 9210TIP3 H249650 1.935 1.419 2.071 -0.9984 -1.9864 -0.4320 + 9211TIP3 OH249651 6.979 7.474 8.356 0.5998 0.0553 -0.0204 + 9211TIP3 H149652 6.896 7.460 8.402 1.8378 -1.5996 1.8914 + 9211TIP3 H249653 7.025 7.391 8.365 1.9966 0.5303 -2.1172 + 9212TIP3 OH249654 7.375 4.931 8.207 0.5620 0.0373 -0.0213 + 9212TIP3 H149655 7.335 4.909 8.123 -2.9747 0.2759 1.4426 + 9212TIP3 H249656 7.403 4.846 8.243 -0.7187 -0.4618 -0.1560 + 9213TIP3 OH249657 2.908 1.564 2.424 0.5982 -0.0037 -0.1464 + 9213TIP3 H149658 2.914 1.487 2.366 0.2974 0.8526 -1.3560 + 9213TIP3 H249659 2.837 1.542 2.484 -0.9689 0.1472 -1.8401 + 9214TIP3 OH249660 1.260 1.133 8.351 -0.3359 -0.2302 0.0996 + 9214TIP3 H149661 1.210 1.092 8.422 0.2897 -0.5949 0.3390 + 9214TIP3 H249662 1.198 1.195 8.311 -1.6799 -2.1988 -1.0124 + 9215TIP3 OH249663 6.185 3.721 1.033 -0.6632 0.2567 0.2683 + 9215TIP3 H149664 6.227 3.694 0.951 -0.6647 0.9007 0.0481 + 9215TIP3 H249665 6.209 3.653 1.096 1.5349 1.0860 0.3995 + 9216TIP3 OH249666 0.919 5.689 6.747 0.1545 -0.4398 -0.1339 + 9216TIP3 H149667 0.925 5.605 6.702 0.8945 0.0542 -0.9868 + 9216TIP3 H249668 0.826 5.713 6.740 0.2220 -0.4559 -1.2544 + 9217TIP3 OH249669 2.293 7.351 1.426 0.0875 0.1312 -0.4799 + 9217TIP3 H149670 2.274 7.259 1.405 1.9950 -1.0381 2.3229 + 9217TIP3 H249671 2.343 7.383 1.350 -0.6584 -1.1022 -1.5340 + 9218TIP3 OH249672 4.119 1.910 1.332 -0.1221 -0.1319 -0.6444 + 9218TIP3 H149673 4.165 1.994 1.335 -1.8173 0.8621 -1.2691 + 9218TIP3 H249674 4.121 1.879 1.423 -0.2140 0.9905 -0.2488 + 9219TIP3 OH249675 3.847 4.572 2.118 -0.3823 0.0950 0.0313 + 9219TIP3 H149676 3.915 4.565 2.051 0.0780 -1.6743 0.6183 + 9219TIP3 H249677 3.894 4.561 2.201 -1.3432 -1.0619 0.4519 + 9220TIP3 OH249678 3.504 7.348 8.983 0.6012 0.0639 0.3116 + 9220TIP3 H149679 3.477 7.323 8.895 -0.3422 -0.4809 0.7320 + 9220TIP3 H249680 3.488 7.270 9.036 -2.9682 1.5800 1.7780 + 9221TIP3 OH249681 6.188 0.830 0.133 0.6616 -0.4114 0.4628 + 9221TIP3 H149682 6.261 0.888 0.152 1.1211 -1.2077 1.2392 + 9221TIP3 H249683 6.111 0.887 0.129 1.0978 0.2438 1.2315 + 9222TIP3 OH249684 3.606 3.028 8.770 0.0110 0.5877 -0.0728 + 9222TIP3 H149685 3.527 3.060 8.813 -0.0788 -0.2211 0.3718 + 9222TIP3 H249686 3.678 3.073 8.815 -0.2008 1.8772 -0.9485 + 9223TIP3 OH249687 0.417 3.339 8.157 0.4676 0.3979 -0.3641 + 9223TIP3 H149688 0.481 3.404 8.126 -1.1142 1.7403 -0.9711 + 9223TIP3 H249689 0.360 3.389 8.215 0.7151 -1.0837 1.2128 + 9224TIP3 OH249690 6.884 2.666 0.234 -0.4674 -0.1653 0.1376 + 9224TIP3 H149691 6.800 2.625 0.257 -0.4253 -0.1952 0.2363 + 9224TIP3 H249692 6.900 2.728 0.304 -1.7201 1.8000 -1.2187 + 9225TIP3 OH249693 1.104 6.855 7.164 -0.1224 0.4689 -0.3712 + 9225TIP3 H149694 1.080 6.772 7.122 -1.4005 0.9083 -0.5316 + 9225TIP3 H249695 1.199 6.859 7.154 0.3729 -2.2011 1.8804 + 9226TIP3 OH249696 1.373 7.009 2.346 0.6050 0.7476 -0.6306 + 9226TIP3 H149697 1.423 7.025 2.425 0.1658 1.3797 -0.4706 + 9226TIP3 H249698 1.312 6.939 2.370 2.3859 -1.1371 -1.2715 + 9227TIP3 OH249699 3.986 5.514 8.792 0.1858 0.0257 0.3910 + 9227TIP3 H149700 3.899 5.486 8.821 -0.5077 0.5182 -1.0683 + 9227TIP3 H249701 4.047 5.475 8.855 -0.9878 -1.5679 0.6066 + 9228TIP3 OH249702 2.733 4.065 2.303 0.2355 -0.3693 -0.5565 + 9228TIP3 H149703 2.666 4.075 2.370 -0.3233 -0.5588 -1.0794 + 9228TIP3 H249704 2.814 4.093 2.346 -0.0883 -0.6043 0.2308 + 9229TIP3 OH249705 0.925 5.087 9.676 0.1421 0.1199 0.2694 + 9229TIP3 H149706 1.000 5.056 9.624 0.5896 0.5087 0.6661 + 9229TIP3 H249707 0.886 5.006 9.710 -0.6495 -0.1968 -1.2941 + 9230TIP3 OH249708 3.869 4.464 2.367 0.3643 -0.4090 -0.2652 + 9230TIP3 H149709 3.826 4.438 2.448 0.9670 -1.5544 -0.2911 + 9230TIP3 H249710 3.909 4.383 2.334 2.2569 0.5424 -0.3981 + 9231TIP3 OH249711 0.638 7.146 7.050 0.0387 0.3843 -0.2985 + 9231TIP3 H149712 0.587 7.174 6.974 -0.9909 -1.5718 -0.4189 + 9231TIP3 H249713 0.729 7.167 7.027 -0.5381 2.6577 -0.6935 + 9232TIP3 OH249714 4.135 6.119 1.167 -0.1171 -0.1141 -0.2416 + 9232TIP3 H149715 4.144 6.176 1.243 -0.2204 0.9754 -1.0246 + 9232TIP3 H249716 4.193 6.157 1.101 -1.7542 0.3507 -1.4917 + 9233TIP3 OH249717 3.404 6.119 3.244 -0.0423 0.2149 -0.4510 + 9233TIP3 H149718 3.468 6.176 3.202 0.1329 0.0374 -0.4306 + 9233TIP3 H249719 3.329 6.175 3.263 0.7819 0.8572 1.1438 + 9234TIP3 OH249720 2.885 0.725 8.531 -0.0828 0.0369 -0.6371 + 9234TIP3 H149721 2.904 0.747 8.622 -0.7417 1.5609 -0.8374 + 9234TIP3 H249722 2.963 0.679 8.500 0.4773 0.2258 0.4503 + 9235TIP3 OH249723 7.174 4.523 7.183 -0.7044 -0.7034 0.4877 + 9235TIP3 H149724 7.106 4.495 7.121 -1.2828 2.2370 -0.3485 + 9235TIP3 H249725 7.143 4.493 7.268 -2.9334 0.2551 0.0833 + 9236TIP3 OH249726 3.419 6.677 1.548 -0.1912 0.2798 0.0670 + 9236TIP3 H149727 3.347 6.620 1.522 -2.3147 2.7197 0.2489 + 9236TIP3 H249728 3.377 6.753 1.588 2.3809 2.6826 -1.4429 + 9237TIP3 OH249729 7.525 3.377 1.448 0.4748 -0.5431 0.1646 + 9237TIP3 H149730 7.563 3.313 1.388 0.1556 -1.7349 1.1899 + 9237TIP3 H249731 7.587 3.381 1.521 0.9078 0.9598 -0.2391 + 9238TIP3 OH249732 2.941 5.104 1.957 0.0028 -0.2105 -0.3412 + 9238TIP3 H149733 2.898 5.032 2.002 1.6490 -1.1094 -0.1223 + 9238TIP3 H249734 2.989 5.150 2.025 0.3406 0.0526 -0.7538 + 9239TIP3 OH249735 0.260 6.209 1.004 -0.3223 -0.2875 0.1187 + 9239TIP3 H149736 0.257 6.304 1.000 -0.4977 -0.3069 -0.3574 + 9239TIP3 H249737 0.200 6.186 1.075 1.0480 0.0215 1.4099 + 9240TIP3 OH249738 3.919 7.382 7.139 -0.0999 -0.1367 0.6805 + 9240TIP3 H149739 3.937 7.456 7.080 -2.5447 1.1518 1.4165 + 9240TIP3 H249740 3.968 7.402 7.218 -0.9862 0.9254 0.9923 + 9241TIP3 OH249741 6.664 5.307 8.732 -0.5731 0.5236 0.2439 + 9241TIP3 H149742 6.671 5.365 8.657 -1.3984 1.6767 1.0102 + 9241TIP3 H249743 6.711 5.228 8.707 0.2662 1.3812 -0.9775 + 9242TIP3 OH249744 1.789 7.311 0.862 -0.2943 0.2681 -0.4723 + 9242TIP3 H149745 1.742 7.388 0.893 -0.7162 0.0587 -0.5958 + 9242TIP3 H249746 1.727 7.239 0.872 0.6937 -0.4018 1.4096 + 9243TIP3 OH249747 1.063 1.471 9.838 -0.0242 0.6248 -0.2123 + 9243TIP3 H149748 1.138 1.474 9.898 1.7159 1.1727 -2.3190 + 9243TIP3 H249749 1.082 1.536 9.772 -3.0313 1.7061 -0.1698 + 9244TIP3 OH249750 5.870 7.345 3.337 0.3604 -0.0217 0.5199 + 9244TIP3 H149751 5.866 7.440 3.345 0.4456 0.0142 0.1452 + 9244TIP3 H249752 5.962 7.323 3.351 0.7455 0.1521 -1.4383 + 9245TIP3 OH249753 5.667 7.556 0.032 0.2185 -0.2098 0.0846 + 9245TIP3 H149754 5.708 7.469 0.031 -0.5964 -0.6103 0.4248 + 9245TIP3 H249755 5.725 7.609 0.087 0.4703 -0.6664 0.2664 + 9246TIP3 OH249756 0.369 3.214 2.379 -0.2473 0.2571 -0.7589 + 9246TIP3 H149757 0.300 3.265 2.421 1.0884 1.7792 -0.3495 + 9246TIP3 H249758 0.364 3.237 2.287 0.3610 1.1848 -0.5731 + 9247TIP3 OH249759 0.387 0.086 1.430 0.4264 0.1878 -0.4488 + 9247TIP3 H149760 0.370 0.150 1.361 2.1042 0.0749 -1.0231 + 9247TIP3 H249761 0.339 0.007 1.403 1.3375 0.0275 -1.7115 + 9248TIP3 OH249762 5.972 2.480 6.416 0.5149 0.0663 -0.4980 + 9248TIP3 H149763 5.919 2.458 6.340 1.4231 1.6991 -1.6513 + 9248TIP3 H249764 6.062 2.458 6.390 0.9685 1.6487 -0.3363 + 9249TIP3 OH249765 6.491 6.052 8.522 0.8770 0.3312 -0.1255 + 9249TIP3 H149766 6.413 6.063 8.577 -0.3263 -0.6861 -1.5590 + 9249TIP3 H249767 6.565 6.057 8.584 -0.3901 -0.4171 1.5337 + 9250TIP3 OH249768 1.613 3.725 0.591 -0.2014 -0.3529 0.3533 + 9250TIP3 H149769 1.614 3.737 0.685 1.0987 -0.3259 0.3580 + 9250TIP3 H249770 1.661 3.800 0.556 0.7136 -1.1692 -0.2023 + 9251TIP3 OH249771 2.286 1.745 0.793 0.1644 -0.1188 -0.3596 + 9251TIP3 H149772 2.313 1.825 0.838 -0.1801 0.1261 -0.5802 + 9251TIP3 H249773 2.292 1.677 0.859 -1.0731 0.3619 0.2894 + 9252TIP3 OH249774 4.599 4.892 1.877 0.0484 0.2400 -0.0606 + 9252TIP3 H149775 4.583 4.888 1.971 -0.4216 -1.4543 -0.1774 + 9252TIP3 H249776 4.530 4.838 1.839 0.6995 0.2572 -1.3151 + 9253TIP3 OH249777 5.705 2.038 9.339 -0.5355 0.3087 -1.0235 + 9253TIP3 H149778 5.642 2.083 9.395 0.0921 2.2098 -1.7696 + 9253TIP3 H249779 5.783 2.028 9.394 -0.3435 1.0525 -1.1501 + 9254TIP3 OH249780 6.348 5.074 9.032 -0.0562 0.3740 0.1840 + 9254TIP3 H149781 6.398 5.000 8.998 0.2702 0.9764 -0.7053 + 9254TIP3 H249782 6.387 5.092 9.117 -0.0708 -0.4068 0.3602 + 9255TIP3 OH249783 7.388 4.127 7.111 0.5985 -0.6484 -0.5796 + 9255TIP3 H149784 7.335 4.206 7.103 1.9501 0.2491 -1.2409 + 9255TIP3 H249785 7.329 4.060 7.145 -0.3566 0.8869 0.8842 + 9256TIP3 OH249786 1.252 4.303 2.090 0.2944 0.0786 0.0971 + 9256TIP3 H149787 1.229 4.370 2.026 -4.0667 -0.8958 0.3269 + 9256TIP3 H249788 1.280 4.352 2.167 2.2612 1.3669 -1.3532 + 9257TIP3 OH249789 0.711 4.217 9.388 0.4942 -0.0719 0.0647 + 9257TIP3 H149790 0.803 4.235 9.370 0.8811 -1.0644 0.9313 + 9257TIP3 H249791 0.667 4.302 9.378 1.5706 0.4931 0.0315 + 9258TIP3 OH249792 2.303 2.264 0.816 0.6780 -0.2088 -0.4201 + 9258TIP3 H149793 2.279 2.286 0.726 1.7736 1.9247 -0.2702 + 9258TIP3 H249794 2.225 2.283 0.868 0.7049 0.6440 -0.6789 + 9259TIP3 OH249795 0.216 3.607 2.505 0.2801 -0.1058 0.3040 + 9259TIP3 H149796 0.261 3.540 2.556 1.9000 0.0510 -0.8596 + 9259TIP3 H249797 0.193 3.564 2.422 1.0667 0.6616 -0.3373 + 9260TIP3 OH249798 1.073 1.084 3.116 -0.2838 -0.7886 0.2576 + 9260TIP3 H149799 1.121 1.015 3.070 -0.0819 -0.8309 0.5314 + 9260TIP3 H249800 1.108 1.166 3.080 0.4283 -0.8063 0.8813 + 9261TIP3 OH249801 0.020 6.348 1.931 -0.0507 0.8600 -0.1312 + 9261TIP3 H149802 0.080 6.421 1.944 2.5151 -0.9107 -1.3993 + 9261TIP3 H249803 0.010 6.310 2.018 3.3137 -0.6837 -0.2765 + 9262TIP3 OH249804 2.887 2.015 8.712 -0.0694 0.3564 -0.0519 + 9262TIP3 H149805 2.811 2.009 8.770 0.0343 -0.1237 0.0372 + 9262TIP3 H249806 2.883 2.104 8.676 -0.2138 0.6097 0.5791 + 9263TIP3 OH249807 2.880 6.209 0.322 0.0778 0.3467 0.2050 + 9263TIP3 H149808 2.958 6.209 0.267 0.3168 -1.0496 0.5348 + 9263TIP3 H249809 2.836 6.292 0.300 1.5253 1.0498 -0.1259 + 9264TIP3 OH249810 3.371 2.757 1.872 -0.1851 0.1589 0.3173 + 9264TIP3 H149811 3.316 2.782 1.797 2.0228 -0.8724 -1.7742 + 9264TIP3 H249812 3.443 2.707 1.833 0.7950 -0.8726 3.2330 + 9265TIP3 OH249813 6.084 4.157 9.673 -0.6024 0.2397 -0.8892 + 9265TIP3 H149814 6.077 4.141 9.579 0.9329 -4.1534 -0.5157 + 9265TIP3 H249815 6.174 4.189 9.685 -0.3913 -0.3533 -0.8529 + 9266TIP3 OH249816 4.430 3.629 3.093 0.2164 -0.0437 0.0649 + 9266TIP3 H149817 4.509 3.611 3.042 0.7102 -0.2543 0.8931 + 9266TIP3 H249818 4.358 3.598 3.038 0.7657 -0.5486 -0.3726 + 9267TIP3 OH249819 0.975 4.479 7.381 -0.0583 0.5872 -0.0191 + 9267TIP3 H149820 1.065 4.514 7.381 0.2250 -0.1025 -0.6757 + 9267TIP3 H249821 0.923 4.546 7.425 0.5743 1.5734 -0.7141 + 9268TIP3 OH249822 2.834 6.170 8.297 -0.2951 -0.4753 -0.4577 + 9268TIP3 H149823 2.906 6.116 8.265 0.0273 -1.1191 1.2342 + 9268TIP3 H249824 2.808 6.223 8.221 2.2130 0.0752 -1.0428 + 9269TIP3 OH249825 0.476 6.197 9.211 -0.3443 -0.3519 -0.2919 + 9269TIP3 H149826 0.493 6.134 9.141 -0.9418 -0.5739 -0.2397 + 9269TIP3 H249827 0.450 6.277 9.165 -1.4847 -0.7236 -0.3119 + 9270TIP3 OH249828 6.307 6.547 1.124 0.4103 0.4951 0.0008 + 9270TIP3 H149829 6.258 6.551 1.042 -0.4189 1.6239 0.5294 + 9270TIP3 H249830 6.374 6.480 1.109 -0.8526 -0.5943 -0.9872 + 9271TIP3 OH249831 3.840 3.812 1.717 -0.0393 -0.2748 -0.3543 + 9271TIP3 H149832 3.799 3.729 1.691 -0.2952 0.4228 -2.3484 + 9271TIP3 H249833 3.766 3.872 1.728 0.1233 -0.3459 1.3960 + 9272TIP3 OH249834 6.453 1.665 8.170 -0.2495 0.3445 -0.3252 + 9272TIP3 H149835 6.477 1.735 8.229 -2.0944 1.3248 -0.6466 + 9272TIP3 H249836 6.496 1.686 8.087 -0.1710 0.6775 -0.1968 + 9273TIP3 OH249837 4.305 1.652 1.794 -0.4334 -0.8531 -0.1260 + 9273TIP3 H149838 4.356 1.732 1.780 0.6470 -1.7296 -1.5298 + 9273TIP3 H249839 4.236 1.656 1.727 -0.2801 -1.1529 -0.3060 + 9274TIP3 OH249840 1.711 0.480 7.159 -0.4693 -0.4843 -0.0656 + 9274TIP3 H149841 1.752 0.479 7.245 0.7776 -1.2472 -0.6416 + 9274TIP3 H249842 1.765 0.421 7.106 -1.2724 -0.1126 -1.3357 + 9275TIP3 OH249843 7.252 1.454 9.553 0.2983 0.7495 0.0183 + 9275TIP3 H149844 7.288 1.518 9.491 2.1937 -0.7370 -0.5181 + 9275TIP3 H249845 7.268 1.492 9.639 0.8230 1.2907 -0.3064 + 9276TIP3 OH249846 5.358 1.591 1.600 1.0226 -0.4094 0.3945 + 9276TIP3 H149847 5.358 1.676 1.643 0.8395 -0.6279 0.8409 + 9276TIP3 H249848 5.364 1.610 1.507 -0.0896 0.1333 0.4129 + 9277TIP3 OH249849 0.137 3.895 9.424 0.0555 0.2171 0.0350 + 9277TIP3 H149850 0.064 3.838 9.450 -0.5600 0.2967 -1.4425 + 9277TIP3 H249851 0.118 3.978 9.467 -0.6688 0.1980 -0.2289 + 9278TIP3 OH249852 0.864 7.326 7.138 -0.2174 0.5845 -0.7153 + 9278TIP3 H149853 0.931 7.264 7.109 -0.0433 1.3682 -2.0698 + 9278TIP3 H249854 0.834 7.292 7.222 -0.0688 -1.2909 -1.3795 + 9279TIP3 OH249855 0.562 1.785 0.817 -0.5714 -0.2530 -0.0556 + 9279TIP3 H149856 0.505 1.826 0.753 0.9720 0.0363 -1.3033 + 9279TIP3 H249857 0.604 1.713 0.770 1.0581 0.3414 0.4075 + 9280TIP3 OH249858 5.084 4.531 2.073 -0.2659 -0.4024 0.4373 + 9280TIP3 H149859 5.154 4.592 2.051 -0.3402 -0.5727 -0.2968 + 9280TIP3 H249860 5.015 4.586 2.110 -1.5256 0.4629 -2.8269 + 9281TIP3 OH249861 4.524 0.586 1.836 0.4202 -0.3144 0.1079 + 9281TIP3 H149862 4.485 0.512 1.882 -0.5059 -0.6160 -1.0930 + 9281TIP3 H249863 4.615 0.588 1.865 -0.2805 -0.0454 2.4193 + 9282TIP3 OH249864 2.310 1.496 8.362 -0.2244 0.1333 -0.8709 + 9282TIP3 H149865 2.384 1.510 8.303 0.4218 1.3269 0.1786 + 9282TIP3 H249866 2.243 1.556 8.330 -0.2667 0.0147 -1.0105 + 9283TIP3 OH249867 4.264 2.672 9.653 -0.3246 0.1135 -0.4186 + 9283TIP3 H149868 4.239 2.651 9.743 -1.6982 0.0245 -0.8065 + 9283TIP3 H249869 4.262 2.767 9.649 -1.3466 0.0868 -0.6454 + 9284TIP3 OH249870 4.409 1.341 0.522 0.1930 0.1520 0.2175 + 9284TIP3 H149871 4.382 1.412 0.579 -0.1160 -0.8272 1.3393 + 9284TIP3 H249872 4.458 1.282 0.580 0.9030 -0.2795 -0.8027 + 9285TIP3 OH249873 4.965 0.203 7.658 -0.0096 0.0150 0.3052 + 9285TIP3 H149874 5.033 0.249 7.708 0.0542 -0.7749 0.9750 + 9285TIP3 H249875 5.014 0.144 7.600 -0.1094 0.1015 0.1322 + 9286TIP3 OH249876 4.753 3.840 0.841 -0.3043 0.1422 0.0481 + 9286TIP3 H149877 4.809 3.912 0.871 -2.8337 2.4336 -0.2908 + 9286TIP3 H249878 4.664 3.873 0.853 -1.5832 -2.4942 -1.3258 + 9287TIP3 OH249879 6.388 3.663 7.795 -0.0887 -0.7037 -0.1865 + 9287TIP3 H149880 6.293 3.671 7.801 -0.0681 1.1444 -1.6661 + 9287TIP3 H249881 6.409 3.589 7.853 -2.3876 -1.0971 0.2415 + 9288TIP3 OH249882 2.066 4.381 8.440 -0.1398 -0.0829 -0.6753 + 9288TIP3 H149883 2.079 4.336 8.524 0.5218 0.5371 -0.4402 + 9288TIP3 H249884 2.139 4.442 8.434 -1.9030 2.1801 -0.2147 + 9289TIP3 OH249885 6.508 0.123 2.463 -0.1402 0.0978 -0.4329 + 9289TIP3 H149886 6.554 0.044 2.433 -1.8912 -0.0709 -2.9680 + 9289TIP3 H249887 6.453 0.093 2.535 1.9107 -0.1559 1.1261 + 9290TIP3 OH249888 6.272 7.523 7.280 0.3532 -0.1462 0.0621 + 9290TIP3 H149889 6.363 7.519 7.311 0.7432 2.0255 -0.6937 + 9290TIP3 H249890 6.274 7.585 7.207 -2.2947 2.8109 2.2460 + 9291TIP3 OH249891 4.366 0.223 0.520 0.0078 0.4825 0.0876 + 9291TIP3 H149892 4.381 0.296 0.459 -1.0371 0.3658 -0.3264 + 9291TIP3 H249893 4.426 0.240 0.593 2.0851 0.0537 -1.4269 + 9292TIP3 OH249894 1.373 6.439 0.326 0.0900 -0.4273 -0.1877 + 9292TIP3 H149895 1.310 6.440 0.253 1.5418 -1.5298 -1.5364 + 9292TIP3 H249896 1.432 6.512 0.307 1.0609 -1.3087 -0.7303 + 9293TIP3 OH249897 2.202 5.750 8.948 -0.2824 -0.1773 -0.0479 + 9293TIP3 H149898 2.149 5.827 8.926 1.6081 1.0031 -0.6328 + 9293TIP3 H249899 2.248 5.774 9.028 0.2523 -0.7368 -0.1779 + 9294TIP3 OH249900 4.793 2.364 7.593 0.1821 -0.5319 -0.5848 + 9294TIP3 H149901 4.733 2.410 7.652 -0.6999 -1.6287 -0.5784 + 9294TIP3 H249902 4.741 2.348 7.514 1.2941 0.7693 -1.6316 + 9295TIP3 OH249903 6.001 4.290 2.240 -0.6980 -0.3957 -0.0844 + 9295TIP3 H149904 6.057 4.234 2.294 2.1677 2.0234 -0.2413 + 9295TIP3 H249905 5.951 4.342 2.304 -0.6351 -0.6125 0.1430 + 9296TIP3 OH249906 3.287 4.255 0.259 0.3281 -0.9041 -0.1130 + 9296TIP3 H149907 3.264 4.276 0.168 -2.0039 -2.1387 0.1206 + 9296TIP3 H249908 3.231 4.312 0.312 0.3427 -1.4793 0.5350 + 9297TIP3 OH249909 0.326 0.425 9.620 -0.0692 -0.0014 -0.0636 + 9297TIP3 H149910 0.279 0.364 9.676 0.3456 0.5147 0.8588 + 9297TIP3 H249911 0.386 0.470 9.678 0.7571 0.1681 -1.0212 + 9298TIP3 OH249912 2.528 4.793 2.083 -0.4039 0.1262 0.2378 + 9298TIP3 H149913 2.444 4.760 2.051 -0.6571 1.9023 -1.0890 + 9298TIP3 H249914 2.517 4.798 2.178 -1.4790 -0.4732 0.1593 + 9299TIP3 OH249915 4.338 0.893 7.364 0.0525 -0.0823 -0.4181 + 9299TIP3 H149916 4.330 0.962 7.299 1.7517 0.6562 0.0868 + 9299TIP3 H249917 4.275 0.915 7.433 -0.3931 0.1864 -0.9148 + 9300TIP3 OH249918 3.838 1.947 1.783 -0.1091 0.5835 0.3431 + 9300TIP3 H149919 3.794 2.019 1.738 0.1939 0.8737 0.5026 + 9300TIP3 H249920 3.780 1.926 1.857 -1.6111 -1.2072 -1.2353 + 9301TIP3 OH249921 5.599 6.130 7.995 -0.3773 -0.1001 0.3802 + 9301TIP3 H149922 5.531 6.096 7.937 0.7305 -1.4799 -0.1708 + 9301TIP3 H249923 5.570 6.105 8.083 0.0169 -1.8685 0.0546 + 9302TIP3 OH249924 3.987 1.838 0.035 -0.0644 0.5578 0.0203 + 9302TIP3 H149925 3.965 1.748 0.012 -0.2573 0.5809 0.1163 + 9302TIP3 H249926 4.073 1.852 -0.005 0.4934 -0.0368 0.9655 + 9303TIP3 OH249927 1.997 3.033 9.180 0.5331 0.1413 -0.1404 + 9303TIP3 H149928 1.903 3.031 9.161 0.5480 -0.3018 -0.1641 + 9303TIP3 H249929 2.034 3.086 9.109 0.5819 -1.4842 -1.3720 + 9304TIP3 OH249930 7.548 5.161 7.486 -0.3477 -0.3020 0.2747 + 9304TIP3 H149931 7.490 5.158 7.562 -1.0492 -2.3534 -0.2992 + 9304TIP3 H249932 7.504 5.219 7.424 -0.1795 0.7167 1.0868 + 9305TIP3 OH249933 4.437 3.907 2.324 0.4755 0.0711 0.2019 + 9305TIP3 H149934 4.488 3.830 2.301 0.8370 0.5141 -0.5417 + 9305TIP3 H249935 4.474 3.936 2.408 -1.3257 -1.9672 1.7870 + 9306TIP3 OH249936 5.698 5.561 1.682 0.3495 -0.8178 -0.3311 + 9306TIP3 H149937 5.792 5.542 1.680 0.1322 -2.1499 0.5735 + 9306TIP3 H249938 5.693 5.656 1.671 1.7890 -0.7289 -0.5150 + 9307TIP3 OH249939 1.138 7.187 9.664 -0.2241 0.4830 -0.5944 + 9307TIP3 H149940 1.228 7.210 9.687 -0.5028 1.9646 -0.9142 + 9307TIP3 H249941 1.147 7.117 9.600 0.6343 -1.1147 1.1747 + 9308TIP3 OH249942 0.021 4.220 3.093 -0.4099 0.1607 -0.7358 + 9308TIP3 H149943 0.102 4.240 3.047 -0.3470 -0.9249 -1.1322 + 9308TIP3 H249944 0.034 4.257 3.181 1.2347 -1.4364 -0.2340 + 9309TIP3 OH249945 1.090 5.018 3.153 -0.2706 -0.6187 -0.2678 + 9309TIP3 H149946 1.022 5.043 3.215 1.9287 0.3235 1.9865 + 9309TIP3 H249947 1.132 5.100 3.128 1.6732 -1.2716 0.5588 + 9310TIP3 OH249948 4.524 4.552 8.859 0.0438 -0.2200 -0.5009 + 9310TIP3 H149949 4.591 4.540 8.791 -1.6712 0.9252 -2.5366 + 9310TIP3 H249950 4.546 4.636 8.900 0.8221 -0.6917 0.0715 + 9311TIP3 OH249951 2.702 2.823 8.306 -0.3876 -0.3997 0.8310 + 9311TIP3 H149952 2.626 2.780 8.345 -0.9735 -1.3326 -1.2148 + 9311TIP3 H249953 2.675 2.843 8.216 0.9593 1.4945 0.7843 + 9312TIP3 OH249954 2.211 3.981 7.878 0.0799 -0.7418 -0.6768 + 9312TIP3 H149955 2.176 3.977 7.789 0.9209 -0.6939 -1.0158 + 9312TIP3 H249956 2.135 3.999 7.933 -0.5876 -1.6060 -1.2935 + 9313TIP3 OH249957 0.144 6.404 0.036 -0.3215 -0.0794 0.3309 + 9313TIP3 H149958 0.196 6.369 -0.036 0.4030 -0.0772 0.8467 + 9313TIP3 H249959 0.208 6.440 0.097 -0.9615 0.5665 0.6428 + 9314TIP3 OH249960 4.048 6.687 0.425 -0.0921 0.3026 -0.0958 + 9314TIP3 H149961 4.084 6.602 0.451 -0.2263 -0.0688 -1.0698 + 9314TIP3 H249962 4.097 6.710 0.346 -0.7668 0.6405 -0.4180 + 9315TIP3 OH249963 7.451 5.707 0.581 -0.0236 0.6045 0.6122 + 9315TIP3 H149964 7.496 5.777 0.534 -0.7247 1.0356 0.5768 + 9315TIP3 H249965 7.382 5.751 0.631 -0.7100 -0.0975 0.2981 + 9316TIP3 OH249966 1.354 5.024 7.711 -0.0231 0.2405 0.0002 + 9316TIP3 H149967 1.391 4.952 7.660 1.3216 -0.1491 1.4701 + 9316TIP3 H249968 1.406 5.100 7.687 0.3157 0.1515 0.4455 + 9317TIP3 OH249969 0.034 3.122 6.893 0.0652 0.3983 0.3146 + 9317TIP3 H149970 0.068 3.153 6.977 -0.1679 0.2298 0.4699 + 9317TIP3 H249971 0.109 3.127 6.834 1.2252 -2.7844 1.3344 + 9318TIP3 OH249972 3.442 2.581 0.315 0.1546 -0.4071 -0.4365 + 9318TIP3 H149973 3.440 2.492 0.279 0.4998 -0.5193 -0.1875 + 9318TIP3 H249974 3.393 2.633 0.252 0.5954 -0.6354 -0.9776 + 9319TIP3 OH249975 2.784 3.556 1.348 0.3047 0.7056 0.0824 + 9319TIP3 H149976 2.859 3.551 1.406 -2.2292 -1.3742 3.5378 + 9319TIP3 H249977 2.747 3.643 1.363 0.5299 0.7519 0.3656 + 9320TIP3 OH249978 2.936 1.257 0.074 0.0922 0.2741 -0.0014 + 9320TIP3 H149979 2.861 1.273 0.132 0.1662 -1.6561 0.7082 + 9320TIP3 H249980 2.897 1.236 -0.011 -0.3972 -2.8548 0.8669 + 9321TIP3 OH249981 1.404 6.883 1.490 -0.0972 0.2175 0.2848 + 9321TIP3 H149982 1.331 6.829 1.521 -0.6510 0.5588 -0.4138 + 9321TIP3 H249983 1.450 6.827 1.427 -0.7152 0.5848 -0.4953 + 9322TIP3 OH249984 7.458 0.119 0.051 -0.1992 -0.1842 -0.1346 + 9322TIP3 H149985 7.448 0.142 0.144 1.4920 0.1705 -0.0039 + 9322TIP3 H249986 7.433 0.197 0.003 0.2870 0.1203 0.0969 + 9323TIP3 OH249987 5.188 3.158 2.106 -0.2577 -0.6476 0.3564 + 9323TIP3 H149988 5.213 3.250 2.122 -0.4625 -0.7384 1.2623 + 9323TIP3 H249989 5.173 3.154 2.012 -1.1243 0.4785 0.4162 + 9324TIP3 OH249990 3.360 6.890 1.720 0.3874 -0.1221 -0.0559 + 9324TIP3 H149991 3.415 6.870 1.796 1.1614 0.7863 -0.3640 + 9324TIP3 H249992 3.272 6.898 1.756 1.0338 2.5706 1.1863 + 9325TIP3 OH249993 3.782 2.837 8.954 0.2070 0.0942 -0.6478 + 9325TIP3 H149994 3.687 2.831 8.962 0.3658 -1.7899 0.4740 + 9325TIP3 H249995 3.799 2.930 8.945 -1.7578 0.4623 -1.0850 + 9326TIP3 OH249996 3.729 2.469 2.427 0.0379 0.0481 0.5813 + 9326TIP3 H149997 3.792 2.454 2.498 0.6518 -0.5159 -0.0598 + 9326TIP3 H249998 3.782 2.463 2.347 -0.4722 1.5489 0.0976 + 9327TIP3 OH249999 3.225 0.609 2.451 -0.5355 0.1846 -0.6887 + 9327TIP3 H150000 3.275 0.644 2.525 0.2322 -0.9377 -0.6447 + 9327TIP3 H250001 3.142 0.656 2.453 -0.3188 0.5411 0.5717 + 9328TIP3 OH250002 6.326 4.040 8.130 -0.6481 -0.3254 0.5735 + 9328TIP3 H150003 6.336 4.031 8.225 -1.3739 -0.9830 0.5967 + 9328TIP3 H250004 6.232 4.044 8.116 -0.5280 0.9105 -0.0315 + 9329TIP3 OH250005 6.364 3.524 1.162 -0.0395 0.3711 -0.1950 + 9329TIP3 H150006 6.409 3.475 1.232 0.1954 1.1415 0.2028 + 9329TIP3 H250007 6.371 3.467 1.085 1.9097 0.5985 -0.2378 + 9330TIP3 OH250008 1.072 0.068 0.548 -0.0634 -0.2258 0.0936 + 9330TIP3 H150009 0.995 0.100 0.594 0.1778 -0.4950 0.6944 + 9330TIP3 H250010 1.065 0.105 0.460 -1.4973 -1.2182 -0.2332 + 9331TIP3 OH250011 7.491 5.056 9.458 0.0760 -0.8302 0.3006 + 9331TIP3 H150012 7.450 4.999 9.523 -0.7260 -1.0947 -0.4152 + 9331TIP3 H250013 7.418 5.096 9.411 0.6086 -1.3804 -1.0659 + 9332TIP3 OH250014 1.580 2.322 9.161 -0.5780 -0.1729 0.2150 + 9332TIP3 H150015 1.619 2.383 9.099 -0.5494 0.8988 1.2547 + 9332TIP3 H250016 1.653 2.291 9.213 -0.7839 0.0148 0.6220 + 9333TIP3 OH250017 3.404 4.490 9.274 -0.1562 -0.4809 0.2312 + 9333TIP3 H150018 3.449 4.565 9.235 -1.1112 -0.3551 -0.6574 + 9333TIP3 H250019 3.414 4.419 9.211 -2.1243 -0.1399 -0.5299 + 9334TIP3 OH250020 1.922 5.029 8.839 -0.0860 0.4014 -0.2059 + 9334TIP3 H150021 1.873 4.956 8.877 0.0786 1.4658 2.1989 + 9334TIP3 H250022 1.868 5.106 8.858 -0.1832 0.9920 -2.5619 + 9335TIP3 OH250023 6.298 7.061 8.280 0.5619 0.0871 -0.2197 + 9335TIP3 H150024 6.348 7.038 8.202 -1.6660 0.4347 -1.8415 + 9335TIP3 H250025 6.229 7.120 8.248 -0.4516 0.2189 2.0067 + 9336TIP3 OH250026 5.846 0.235 1.850 -0.3458 -0.4815 0.1156 + 9336TIP3 H150027 5.914 0.299 1.870 -0.9405 -0.0167 0.6981 + 9336TIP3 H250028 5.806 0.266 1.769 -0.1459 -0.5250 0.0001 + 9337TIP3 OH250029 0.465 2.157 1.824 -0.0743 0.0737 0.1169 + 9337TIP3 H150030 0.541 2.211 1.847 0.3408 -0.8729 1.0671 + 9337TIP3 H250031 0.401 2.218 1.788 1.2094 0.8739 -0.8988 + 9338TIP3 OH250032 0.824 4.877 7.096 -0.4281 -0.0440 -0.2157 + 9338TIP3 H150033 0.903 4.901 7.047 -0.7847 -2.4873 -2.1841 + 9338TIP3 H250034 0.757 4.937 7.062 -0.0631 0.0804 -0.7424 + 9339TIP3 OH250035 6.089 4.162 8.036 -0.1899 -0.0647 0.4328 + 9339TIP3 H150036 6.136 4.175 7.954 0.2793 -1.6443 0.4089 + 9339TIP3 H250037 6.020 4.229 8.036 -0.5921 -0.4229 -1.5493 + 9340TIP3 OH250038 6.398 0.471 7.655 0.3946 0.1490 -0.1346 + 9340TIP3 H150039 6.303 0.471 7.665 0.5515 1.1241 2.1041 + 9340TIP3 H250040 6.414 0.518 7.573 -1.0316 1.9363 0.5559 + 9341TIP3 OH250041 1.088 3.414 9.431 0.5953 -0.5798 0.3017 + 9341TIP3 H150042 1.118 3.324 9.423 -1.5675 -1.2269 -1.1696 + 9341TIP3 H250043 1.078 3.444 9.340 1.3642 1.2134 0.7551 + 9342TIP3 OH250044 5.737 5.286 1.314 -0.1008 0.3442 0.5196 + 9342TIP3 H150045 5.806 5.352 1.321 -2.3346 2.7655 1.7394 + 9342TIP3 H250046 5.671 5.314 1.378 -1.5805 -2.6608 0.4875 + 9343TIP3 OH250047 3.279 5.641 9.414 -0.2324 0.1451 -0.2473 + 9343TIP3 H150048 3.355 5.675 9.367 -0.4530 -0.1499 -0.8332 + 9343TIP3 H250049 3.291 5.671 9.504 -0.9076 2.6588 -0.8963 + 9344TIP3 OH250050 1.737 4.951 7.229 -0.2123 0.0191 -0.4211 + 9344TIP3 H150051 1.722 4.862 7.259 -1.9741 0.4001 -0.0093 + 9344TIP3 H250052 1.654 4.996 7.248 0.8492 1.9008 0.0094 + 9345TIP3 OH250053 3.861 3.717 8.801 -0.0934 -0.0672 0.7766 + 9345TIP3 H150054 3.863 3.625 8.827 0.0351 0.4832 2.8454 + 9345TIP3 H250055 3.935 3.727 8.742 -0.7259 -1.5023 -0.3257 + 9346TIP3 OH250056 3.141 5.914 8.291 0.2769 -0.5686 -0.2199 + 9346TIP3 H150057 3.098 5.925 8.205 -1.0180 -1.1859 0.3117 + 9346TIP3 H250058 3.156 6.003 8.321 0.0407 -0.3341 -0.7631 + 9347TIP3 OH250059 5.987 0.441 6.832 0.2003 -0.3306 0.4365 + 9347TIP3 H150060 5.910 0.492 6.807 -0.0565 -1.7467 -1.9732 + 9347TIP3 H250061 6.057 0.506 6.839 -0.3981 0.5614 -1.2286 + 9348TIP3 OH250062 6.935 6.991 0.654 -0.2246 -0.0250 0.0140 + 9348TIP3 H150063 6.921 6.930 0.582 -2.0762 0.6343 -0.2460 + 9348TIP3 H250064 6.847 7.015 0.682 0.4485 -0.1307 2.4078 + 9349TIP3 OH250065 4.039 4.376 8.952 0.7347 -0.1533 0.9199 + 9349TIP3 H150066 3.979 4.443 8.917 0.6841 -0.5038 0.3103 + 9349TIP3 H250067 4.119 4.423 8.972 0.9628 -0.0271 -0.2279 + 9350TIP3 OH250068 3.441 0.091 0.485 0.4389 0.6328 -0.7993 + 9350TIP3 H150069 3.508 0.081 0.418 1.3219 -0.9483 0.2490 + 9350TIP3 H250070 3.478 0.049 0.562 -1.4851 0.3268 0.0157 + 9351TIP3 OH250071 4.247 6.055 7.001 0.4011 0.4779 0.0972 + 9351TIP3 H150072 4.248 5.962 7.024 -0.2618 0.5525 0.4388 + 9351TIP3 H250073 4.336 6.073 6.972 0.4702 -0.3269 -0.2193 + 9352TIP3 OH250074 2.731 5.226 2.139 -0.1209 -0.2801 -0.4296 + 9352TIP3 H150075 2.791 5.211 2.213 0.3791 1.2949 -0.4924 + 9352TIP3 H250076 2.702 5.138 2.115 -0.8411 -0.8339 2.0839 + 9353TIP3 OH250077 1.044 6.657 0.063 -0.7740 0.8354 -0.4649 + 9353TIP3 H150078 1.023 6.717 -0.009 -3.1595 1.7098 0.8307 + 9353TIP3 H250079 0.962 6.650 0.113 0.5942 -0.2100 1.8100 + 9354TIP3 OH250080 5.711 4.865 9.767 0.0444 -0.6475 -0.4695 + 9354TIP3 H150081 5.617 4.881 9.756 -0.0868 -1.0053 0.1346 + 9354TIP3 H250082 5.718 4.771 9.783 0.4697 -0.5574 -0.1124 + 9355TIP3 OH250083 4.713 4.062 9.264 -0.1765 0.3667 -0.4465 + 9355TIP3 H150084 4.748 4.075 9.176 -0.3192 -1.7094 -0.8579 + 9355TIP3 H250085 4.791 4.051 9.320 -0.0742 1.9965 -0.2014 + 9356TIP3 OH250086 5.500 3.724 0.837 -0.0005 -0.4081 -0.0451 + 9356TIP3 H150087 5.443 3.794 0.868 -0.0610 0.4366 -1.9473 + 9356TIP3 H250088 5.440 3.660 0.798 0.1157 -1.1552 0.9764 + 9357TIP3 OH250089 3.669 5.716 7.898 -0.4566 -0.1650 -0.1386 + 9357TIP3 H150090 3.644 5.762 7.818 0.6618 0.1897 -0.2989 + 9357TIP3 H250091 3.603 5.647 7.907 0.5719 -1.6161 -2.5679 + 9358TIP3 OH250092 4.001 2.618 7.094 -0.8307 -0.3575 -0.6612 + 9358TIP3 H150093 4.060 2.626 7.018 -0.8933 -0.2748 -0.7009 + 9358TIP3 H250094 3.940 2.691 7.085 0.6246 1.0870 0.7819 + 9359TIP3 OH250095 7.053 3.970 2.881 0.1546 0.8444 -0.0239 + 9359TIP3 H150096 7.064 3.916 2.802 -2.5711 0.1773 -0.0693 + 9359TIP3 H250097 6.963 3.952 2.910 0.2660 2.8792 1.9008 + 9360TIP3 OH250098 4.006 3.971 9.566 0.0196 0.4052 -0.2639 + 9360TIP3 H150099 4.045 3.898 9.517 2.2149 1.0878 0.3657 + 9360TIP3 H250100 3.943 4.009 9.505 0.1750 -0.8852 -1.2790 + 9361TIP3 OH250101 5.199 5.412 7.038 -0.7731 0.1639 0.2276 + 9361TIP3 H150102 5.156 5.385 6.957 -2.7890 0.9354 0.9585 + 9361TIP3 H250103 5.216 5.505 7.026 -0.8784 0.2314 0.5838 + 9362TIP3 OH250104 2.460 7.422 1.858 0.1856 -0.5939 0.6238 + 9362TIP3 H150105 2.547 7.409 1.819 0.2755 0.0130 0.6186 + 9362TIP3 H250106 2.403 7.439 1.783 0.4223 0.9302 0.7526 + 9363TIP3 OH250107 3.499 1.582 2.905 0.2807 0.3145 0.0298 + 9363TIP3 H150108 3.589 1.551 2.910 0.5190 1.1032 0.9423 + 9363TIP3 H250109 3.447 1.503 2.895 1.1522 -0.0657 -1.8419 + 9364TIP3 OH250110 3.500 0.790 2.035 0.5897 0.0099 -0.0393 + 9364TIP3 H150111 3.447 0.767 2.111 0.4406 -0.9273 -0.4220 + 9364TIP3 H250112 3.582 0.743 2.047 0.4330 -0.4253 -0.6331 + 9365TIP3 OH250113 4.869 3.039 8.995 0.0697 -0.1856 0.1393 + 9365TIP3 H150114 4.805 3.038 8.923 1.5839 -0.6231 -1.2509 + 9365TIP3 H250115 4.898 3.130 9.000 1.6927 -0.5819 -1.4328 + 9366TIP3 OH250116 2.273 2.177 8.898 0.1362 0.6130 -0.3543 + 9366TIP3 H150117 2.182 2.189 8.872 -0.1105 -0.3651 0.0221 + 9366TIP3 H250118 2.269 2.157 8.992 0.6482 -0.5263 -0.5642 + 9367TIP3 OH250119 3.655 3.190 8.139 0.1735 -0.4114 -0.2477 + 9367TIP3 H150120 3.678 3.274 8.098 1.1631 0.3549 1.7326 + 9367TIP3 H250121 3.731 3.168 8.192 -0.5853 -1.9555 0.2579 + 9368TIP3 OH250122 2.171 7.023 0.452 0.8056 0.1072 0.4640 + 9368TIP3 H150123 2.130 7.078 0.519 -1.0487 -0.6755 0.0238 + 9368TIP3 H250124 2.239 7.078 0.413 -2.0647 2.7960 -1.1342 + 9369TIP3 OH250125 0.098 2.554 1.854 -0.3125 -0.4166 0.1381 + 9369TIP3 H150126 0.100 2.623 1.788 -0.6102 -0.5197 0.0147 + 9369TIP3 H250127 0.135 2.594 1.932 -0.3750 -0.1531 0.0354 + 9370TIP3 OH250128 1.306 1.618 1.999 -0.0378 -0.6042 -0.0741 + 9370TIP3 H150129 1.268 1.657 2.078 -2.3082 2.9279 -2.5784 + 9370TIP3 H250130 1.257 1.537 1.986 -2.0452 0.4373 0.4729 + 9371TIP3 OH250131 4.812 2.991 3.345 -0.1588 0.0505 0.1590 + 9371TIP3 H150132 4.732 3.038 3.366 -0.1218 0.3740 -0.4276 + 9371TIP3 H250133 4.784 2.901 3.327 -0.2202 -0.1961 1.3587 + 9372TIP3 OH250134 5.676 0.135 1.297 -0.8143 0.3462 -0.2473 + 9372TIP3 H150135 5.755 0.176 1.331 0.2553 -0.1903 -1.9812 + 9372TIP3 H250136 5.703 0.046 1.273 -1.8936 0.2018 -1.0127 + 9373TIP3 OH250137 3.007 4.865 3.094 0.4281 -0.4962 0.1768 + 9373TIP3 H150138 3.001 4.774 3.123 -3.0568 0.1889 2.1570 + 9373TIP3 H250139 2.938 4.874 3.028 0.5400 0.7605 0.2023 + 9374TIP3 OH250140 2.845 3.182 0.520 -0.5234 -0.4332 -0.4108 + 9374TIP3 H150141 2.854 3.277 0.517 -1.2435 -0.3597 -2.8770 + 9374TIP3 H250142 2.751 3.167 0.531 -0.3878 -0.8619 0.1722 + 9375TIP3 OH250143 0.492 4.733 2.188 0.2292 0.0993 0.3526 + 9375TIP3 H150144 0.410 4.693 2.158 -0.7079 2.6363 -0.7317 + 9375TIP3 H250145 0.474 4.759 2.278 0.2403 -0.3100 0.4762 + 9376TIP3 OH250146 3.987 1.345 9.323 0.0810 -0.3030 -0.5776 + 9376TIP3 H150147 3.987 1.410 9.253 2.4385 -0.6612 -0.9747 + 9376TIP3 H250148 3.942 1.389 9.396 -1.7021 0.3541 -1.9909 + 9377TIP3 OH250149 4.655 7.171 2.174 -0.3174 -0.0887 -0.1243 + 9377TIP3 H150150 4.589 7.103 2.188 0.9753 -1.6553 -1.0897 + 9377TIP3 H250151 4.606 7.247 2.142 -1.6821 -1.0759 -0.4703 + 9378TIP3 OH250152 5.960 1.453 0.233 -0.3604 0.1990 0.1778 + 9378TIP3 H150153 5.922 1.535 0.265 1.1421 0.0629 2.5730 + 9378TIP3 H250154 5.924 1.442 0.145 0.2056 3.9626 -0.6942 + 9379TIP3 OH250155 7.361 5.484 0.460 0.7761 -0.5908 -0.4908 + 9379TIP3 H150156 7.386 5.570 0.495 0.4748 -1.1896 1.3062 + 9379TIP3 H250157 7.324 5.503 0.374 0.7187 1.0807 -0.1356 + 9380TIP3 OH250158 4.073 6.898 7.847 0.1415 -0.2095 0.5208 + 9380TIP3 H150159 4.117 6.843 7.782 -3.3168 -0.4690 -1.8733 + 9380TIP3 H250160 4.106 6.986 7.830 -0.0825 -0.4075 -1.0802 + 9381TIP3 OH250161 6.158 3.215 7.194 1.0954 0.2394 -0.2163 + 9381TIP3 H150162 6.084 3.275 7.185 0.2830 -0.9532 -1.9970 + 9381TIP3 H250163 6.130 3.153 7.261 1.0148 0.5438 0.0342 + 9382TIP3 OH250164 5.836 3.959 8.350 0.0826 -0.1730 -0.5023 + 9382TIP3 H150165 5.877 3.927 8.270 -0.4330 -2.0360 -0.0525 + 9382TIP3 H250166 5.907 3.963 8.414 0.0075 -1.2834 -0.3316 + 9383TIP3 OH250167 7.337 2.849 1.327 0.0005 -1.0131 -0.3046 + 9383TIP3 H150168 7.334 2.891 1.413 -1.8781 -1.1876 -0.2390 + 9383TIP3 H250169 7.267 2.891 1.277 2.9808 1.3460 -2.9016 + 9384TIP3 OH250170 5.633 2.946 8.793 -0.0519 0.2701 0.3036 + 9384TIP3 H150171 5.554 2.895 8.809 -1.1178 1.4888 -0.8647 + 9384TIP3 H250172 5.686 2.891 8.735 -0.1860 -0.3992 0.8061 + 9385TIP3 OH250173 5.450 5.701 9.425 0.0465 -0.0424 -0.3311 + 9385TIP3 H150174 5.526 5.692 9.367 0.7148 -3.3567 0.8447 + 9385TIP3 H250175 5.406 5.616 9.420 -1.8027 0.7214 1.4560 + 9386TIP3 OH250176 4.557 6.643 2.497 0.0589 0.0699 0.5119 + 9386TIP3 H150177 4.498 6.595 2.555 0.0891 -1.6911 -0.8304 + 9386TIP3 H250178 4.516 6.728 2.486 -0.8415 -0.1866 1.7034 + 9387TIP3 OH250179 5.187 2.443 0.286 0.4132 0.2131 0.2468 + 9387TIP3 H150180 5.161 2.392 0.209 1.8879 -0.6781 0.3104 + 9387TIP3 H250181 5.216 2.527 0.250 -1.2773 0.7634 0.0764 + 9388TIP3 OH250182 2.234 3.654 1.033 -0.2518 -0.3055 0.5338 + 9388TIP3 H150183 2.247 3.740 0.993 0.0979 -0.8796 -0.6398 + 9388TIP3 H250184 2.161 3.667 1.094 -1.1895 0.5003 -0.6954 + 9389TIP3 OH250185 2.524 2.355 0.589 0.2598 0.2306 0.2044 + 9389TIP3 H150186 2.482 2.440 0.604 -0.8957 -0.4315 0.8921 + 9389TIP3 H250187 2.601 2.356 0.645 -1.2865 -0.2336 2.4853 + 9390TIP3 OH250188 2.509 4.312 7.158 0.1504 -0.1053 -0.7424 + 9390TIP3 H150189 2.441 4.360 7.110 -0.7465 -0.8374 -0.2351 + 9390TIP3 H250190 2.583 4.307 7.097 0.0999 1.4965 -0.9695 + 9391TIP3 OH250191 6.934 5.745 8.586 -0.1495 0.2877 -0.4457 + 9391TIP3 H150192 6.838 5.754 8.583 -0.0867 2.2382 0.9885 + 9391TIP3 H250193 6.963 5.777 8.501 -0.7726 -0.1311 -0.8225 + 9392TIP3 OH250194 3.504 4.305 2.654 -0.7586 0.2910 -0.1254 + 9392TIP3 H150195 3.475 4.282 2.566 1.0425 -1.7421 -0.2734 + 9392TIP3 H250196 3.446 4.255 2.712 -0.8332 0.2616 -0.2244 + 9393TIP3 OH250197 5.200 1.391 7.157 -0.4190 0.1840 -0.2183 + 9393TIP3 H150198 5.240 1.405 7.242 -0.6462 -0.1546 -0.0553 + 9393TIP3 H250199 5.118 1.441 7.161 -2.0956 -2.4731 0.9981 + 9394TIP3 OH250200 0.974 0.067 2.276 -0.7895 0.3840 -0.3142 + 9394TIP3 H150201 1.005 0.156 2.296 -2.1616 0.5971 1.1107 + 9394TIP3 H250202 0.898 0.081 2.220 0.4199 -0.0493 -2.1556 + 9395TIP3 OH250203 1.768 6.566 9.856 0.2176 -0.2073 0.0886 + 9395TIP3 H150204 1.765 6.518 9.938 -0.1870 0.7699 0.6569 + 9395TIP3 H250205 1.806 6.504 9.794 1.1099 -0.7475 1.1450 + 9396TIP3 OH250206 2.204 1.601 7.593 -0.3539 0.2665 -0.3632 + 9396TIP3 H150207 2.207 1.697 7.600 -0.6614 0.2822 -0.4617 + 9396TIP3 H250208 2.190 1.584 7.500 -1.4913 0.1491 -0.1861 + 9397TIP3 OH250209 4.952 2.778 8.979 0.6563 -0.5051 0.5766 + 9397TIP3 H150210 5.023 2.779 9.043 1.0101 0.1946 0.1866 + 9397TIP3 H250211 4.912 2.865 8.987 1.1542 -0.1439 -0.6347 + 9398TIP3 OH250212 0.094 1.166 8.398 -0.3700 -0.3484 0.1173 + 9398TIP3 H150213 0.063 1.118 8.322 1.7291 -1.2973 -0.2025 + 9398TIP3 H250214 0.056 1.120 8.473 -2.1952 0.4070 -0.3042 + 9399TIP3 OH250215 0.928 1.259 7.729 0.7475 0.0996 0.2886 + 9399TIP3 H150216 0.852 1.317 7.734 0.0804 -0.6706 -0.5739 + 9399TIP3 H250217 0.998 1.314 7.694 0.6057 0.8229 1.1143 + 9400TIP3 OH250218 3.929 4.486 7.534 0.0062 -0.3426 0.8881 + 9400TIP3 H150219 3.986 4.493 7.611 1.3754 -1.6938 0.0533 + 9400TIP3 H250220 3.987 4.507 7.461 -0.9784 -0.2619 0.1178 + 9401TIP3 OH250221 2.644 2.482 1.914 0.5992 0.6798 0.1215 + 9401TIP3 H150222 2.550 2.499 1.905 0.3102 -0.9984 -0.3112 + 9401TIP3 H250223 2.673 2.545 1.980 -1.3267 -0.4045 2.1496 + 9402TIP3 OH250224 4.393 2.235 8.966 -0.5259 0.1846 -0.9695 + 9402TIP3 H150225 4.370 2.308 8.909 2.9977 0.1303 -2.7123 + 9402TIP3 H250226 4.464 2.268 9.021 -2.3751 -0.4429 2.0652 + 9403TIP3 OH250227 4.644 5.984 0.362 0.1478 -0.6121 -0.1039 + 9403TIP3 H150228 4.662 6.046 0.434 -0.5972 -0.5347 0.0243 + 9403TIP3 H250229 4.556 5.952 0.380 -0.6075 0.4217 -1.7065 + 9404TIP3 OH250230 4.596 1.806 7.544 0.3499 -1.0941 -0.6710 + 9404TIP3 H150231 4.570 1.879 7.486 0.0240 -0.7230 -0.0658 + 9404TIP3 H250232 4.676 1.772 7.504 0.2465 -0.7087 -1.2285 + 9405TIP3 OH250233 2.536 4.845 1.363 0.5039 0.0586 0.3724 + 9405TIP3 H150234 2.497 4.916 1.312 1.9741 1.5112 1.1692 + 9405TIP3 H250235 2.512 4.766 1.316 -0.5789 1.1255 -0.9656 + 9406TIP3 OH250236 0.934 2.023 9.660 0.0816 0.6721 0.3728 + 9406TIP3 H150237 1.028 2.007 9.664 0.3556 1.7513 -1.0309 + 9406TIP3 H250238 0.902 1.963 9.592 0.0230 1.3935 -0.2448 + 9407TIP3 OH250239 1.824 5.785 9.574 0.1800 0.2733 0.0775 + 9407TIP3 H150240 1.749 5.726 9.566 0.4371 -0.0985 0.3447 + 9407TIP3 H250241 1.876 5.769 9.495 1.0249 -0.9796 0.8489 + 9408TIP3 OH250242 6.848 6.859 0.072 -0.0535 -0.2782 0.2759 + 9408TIP3 H150243 6.884 6.773 0.092 0.8530 0.3643 1.5322 + 9408TIP3 H250244 6.785 6.875 0.142 -0.4912 -0.0529 -0.1579 + 9409TIP3 OH250245 3.510 6.642 1.888 -0.2229 0.0872 -0.1590 + 9409TIP3 H150246 3.507 6.722 1.940 -0.5115 0.2425 -0.4082 + 9409TIP3 H250247 3.418 6.618 1.875 -0.1280 -1.1030 1.1564 + 9410TIP3 OH250248 1.136 7.312 2.934 0.2500 0.0812 0.7553 + 9410TIP3 H150249 1.075 7.294 2.862 1.9362 1.3800 -1.1255 + 9410TIP3 H250250 1.085 7.363 2.997 -1.2272 -0.8940 0.3870 + 9411TIP3 OH250251 5.264 3.720 2.440 -0.3388 -0.3039 -0.5850 + 9411TIP3 H150252 5.181 3.752 2.476 -0.3881 0.6534 -1.5068 + 9411TIP3 H250253 5.239 3.670 2.363 -0.0454 0.2245 -1.0259 + 9412TIP3 OH250254 3.316 5.752 0.536 -0.3079 0.2025 -0.0867 + 9412TIP3 H150255 3.329 5.657 0.543 1.6120 0.4569 0.3382 + 9412TIP3 H250256 3.372 5.789 0.604 -1.4268 1.6496 0.1033 + 9413TIP3 OH250257 3.332 6.064 2.950 -0.0266 -0.2522 -0.0606 + 9413TIP3 H150258 3.355 6.155 2.966 0.2413 -0.2445 -0.4914 + 9413TIP3 H250259 3.364 6.017 3.027 1.5102 -0.2570 -0.6851 + 9414TIP3 OH250260 0.298 4.110 8.264 -0.1705 0.0935 0.1677 + 9414TIP3 H150261 0.340 4.035 8.222 -0.9644 -0.3445 0.1367 + 9414TIP3 H250262 0.266 4.164 8.192 1.0390 0.8614 0.1692 + 9415TIP3 OH250263 0.314 7.238 2.892 -0.2171 -0.0477 -0.5853 + 9415TIP3 H150264 0.407 7.224 2.877 0.0452 -0.3902 1.1989 + 9415TIP3 H250265 0.310 7.320 2.941 -0.8885 0.1269 -0.9225 + 9416TIP3 OH250266 1.400 2.417 1.431 -0.0864 0.4126 0.4218 + 9416TIP3 H150267 1.437 2.439 1.517 1.3947 1.3297 -0.3936 + 9416TIP3 H250268 1.320 2.368 1.450 0.0691 0.8326 2.3138 + 9417TIP3 OH250269 4.449 6.157 2.694 0.3808 -0.0319 0.5067 + 9417TIP3 H150270 4.442 6.103 2.615 1.2516 2.5427 -1.4761 + 9417TIP3 H250271 4.361 6.155 2.732 -0.5401 -0.0258 -1.4845 + 9418TIP3 OH250272 1.141 3.089 0.896 -0.2665 -0.2604 -0.4372 + 9418TIP3 H150273 1.166 3.139 0.818 -1.2530 0.9763 -0.0047 + 9418TIP3 H250274 1.215 3.032 0.913 0.7530 0.7780 -1.2032 + 9419TIP3 OH250275 4.803 4.262 7.137 0.1350 -0.2945 0.0938 + 9419TIP3 H150276 4.821 4.180 7.091 1.5815 -0.6262 1.1893 + 9419TIP3 H250277 4.802 4.328 7.068 1.0809 -0.9444 -0.5678 + 9420TIP3 OH250278 3.009 1.248 2.364 -0.4394 -0.1561 0.3728 + 9420TIP3 H150279 3.091 1.208 2.333 -0.1250 0.6853 0.0967 + 9420TIP3 H250280 3.027 1.273 2.454 0.0724 1.2277 -0.0857 + 9421TIP3 OH250281 7.141 4.622 9.172 0.4938 -0.0225 0.2931 + 9421TIP3 H150282 7.166 4.697 9.226 0.7862 -0.3796 0.6703 + 9421TIP3 H250283 7.220 4.568 9.169 0.3384 -0.2312 -0.1161 + 9422TIP3 OH250284 0.174 1.421 1.785 -0.3179 0.0913 -0.4714 + 9422TIP3 H150285 0.186 1.436 1.879 1.4962 0.9570 -0.7924 + 9422TIP3 H250286 0.080 1.407 1.775 -0.8016 1.6046 1.2643 + 9423TIP3 OH250287 2.182 7.524 7.084 -0.6603 0.0985 0.0590 + 9423TIP3 H150288 2.248 7.593 7.096 -1.6341 0.9541 0.6839 + 9423TIP3 H250289 2.122 7.560 7.019 -1.9917 0.4972 1.4559 + 9424TIP3 OH250290 3.600 2.263 8.303 0.0681 -0.4848 -0.0645 + 9424TIP3 H150291 3.682 2.312 8.290 -0.5665 0.5399 -0.3112 + 9424TIP3 H250292 3.559 2.264 8.216 -0.8025 0.1203 0.3500 + 9425TIP3 OH250293 3.620 6.568 2.491 -0.1841 0.5089 -0.4475 + 9425TIP3 H150294 3.526 6.570 2.510 -0.4347 0.6112 -1.6467 + 9425TIP3 H250295 3.662 6.571 2.577 -1.1707 4.8519 0.0746 + 9426TIP3 OH250296 2.303 0.597 8.062 0.0641 -0.4890 0.0349 + 9426TIP3 H150297 2.228 0.546 8.031 -0.3964 -0.1238 0.5195 + 9426TIP3 H250298 2.287 0.607 8.156 1.5935 -1.8590 0.4828 + 9427TIP3 OH250299 6.953 5.393 1.907 0.1671 0.0156 -0.9698 + 9427TIP3 H150300 6.865 5.416 1.938 0.7222 -0.8340 1.3898 + 9427TIP3 H250301 6.945 5.395 1.811 -2.5259 -0.4258 -0.8379 + 9428TIP3 OH250302 5.625 5.094 9.233 -0.2000 -0.3013 0.0089 + 9428TIP3 H150303 5.640 5.189 9.233 0.0203 -0.3310 0.6180 + 9428TIP3 H250304 5.641 5.067 9.324 0.0928 -0.9790 -0.2394 + 9429TIP3 OH250305 5.606 0.193 9.527 0.5795 0.1215 -0.3815 + 9429TIP3 H150306 5.538 0.236 9.476 -0.5170 -0.5694 0.4366 + 9429TIP3 H250307 5.688 0.229 9.494 -0.1884 1.1114 -1.2729 + 9430TIP3 OH250308 3.011 6.007 9.336 -0.3016 0.1113 -0.8193 + 9430TIP3 H150309 2.995 5.913 9.330 1.3316 -0.2883 0.3656 + 9430TIP3 H250310 3.085 6.022 9.277 -1.1393 0.8544 -1.7286 + 9431TIP3 OH250311 3.270 3.432 0.926 -0.0506 -0.0038 -0.4787 + 9431TIP3 H150312 3.278 3.337 0.917 0.0840 -0.1667 1.1763 + 9431TIP3 H250313 3.197 3.455 0.868 -0.7179 -1.2446 -0.1557 + 9432TIP3 OH250314 6.759 2.140 9.963 -0.1240 -0.2788 0.0792 + 9432TIP3 H150315 6.751 2.113 9.872 0.9737 -1.6893 0.3588 + 9432TIP3 H250316 6.807 2.069 10.005 0.2074 0.7657 1.5646 + 9433TIP3 OH250317 5.253 6.211 9.751 -0.1973 0.0887 0.0282 + 9433TIP3 H150318 5.200 6.290 9.742 -1.8330 -1.0028 -0.3043 + 9433TIP3 H250319 5.275 6.208 9.844 0.8986 1.5245 -0.1452 + 9434TIP3 OH250320 3.077 3.917 9.694 -0.3286 -0.5887 0.0596 + 9434TIP3 H150321 3.128 3.990 9.658 0.7982 -0.9495 0.8800 + 9434TIP3 H250322 3.025 3.956 9.764 -1.2022 -0.2244 -0.7652 + 9435TIP3 OH250323 7.178 0.158 7.987 -0.6410 -0.4123 0.9942 + 9435TIP3 H150324 7.274 0.161 7.995 -0.6219 -1.2278 1.1569 + 9435TIP3 H250325 7.153 0.078 8.034 -1.4322 -0.0346 1.2207 + 9436TIP3 OH250326 3.861 7.554 7.917 0.9092 -0.9530 -0.5542 + 9436TIP3 H150327 3.830 7.496 7.986 0.6165 -2.2966 -1.7639 + 9436TIP3 H250328 3.781 7.585 7.874 1.1054 -0.7770 -0.7986 + 9437TIP3 OH250329 6.986 7.225 9.323 -0.2520 -0.5846 -0.1161 + 9437TIP3 H150330 6.960 7.315 9.302 1.5446 -0.0819 -0.3677 + 9437TIP3 H250331 7.028 7.231 9.409 0.2844 -1.0834 -0.3306 + 9438TIP3 OH250332 3.096 0.489 7.611 0.5358 0.4391 0.1503 + 9438TIP3 H150333 3.024 0.537 7.651 0.6195 0.9848 -0.3268 + 9438TIP3 H250334 3.107 0.530 7.525 3.3581 2.4433 1.3249 + 9439TIP3 OH250335 0.915 2.191 9.064 -0.9818 0.4691 -0.3419 + 9439TIP3 H150336 0.947 2.105 9.035 -2.1194 0.4075 -1.5230 + 9439TIP3 H250337 0.929 2.248 8.988 0.4165 1.5376 0.6686 + 9440TIP3 OH250338 6.871 3.759 0.184 -0.2693 -0.0254 0.1009 + 9440TIP3 H150339 6.937 3.712 0.133 -0.7635 -0.0332 -0.5373 + 9440TIP3 H250340 6.895 3.851 0.173 -1.1344 0.0632 -1.2433 + 9441TIP3 OH250341 1.477 6.657 7.149 0.0384 0.5354 -0.0278 + 9441TIP3 H150342 1.445 6.568 7.164 -0.0832 0.7376 1.0102 + 9441TIP3 H250343 1.402 6.713 7.170 -0.3892 0.8568 -2.1526 + 9442TIP3 OH250344 1.892 5.942 0.995 0.0032 -0.2090 -0.5379 + 9442TIP3 H150345 1.900 5.850 0.969 0.5778 -0.0882 -0.8079 + 9442TIP3 H250346 1.981 5.968 1.018 -0.3103 0.0280 0.4243 + 9443TIP3 OH250347 5.581 5.224 0.029 0.3102 -0.2042 -0.3754 + 9443TIP3 H150348 5.527 5.277 0.087 0.7166 -1.9235 1.7177 + 9443TIP3 H250349 5.579 5.137 0.068 2.9194 -0.8002 -1.3599 + 9444TIP3 OH250350 6.557 2.161 9.270 -0.2069 0.3997 -0.0648 + 9444TIP3 H150351 6.613 2.233 9.240 1.8797 -1.6298 -1.3369 + 9444TIP3 H250352 6.523 2.121 9.190 -1.3756 -0.0335 0.6179 + 9445TIP3 OH250353 2.414 3.432 2.315 -0.6200 0.3143 0.4181 + 9445TIP3 H150354 2.338 3.490 2.326 -0.3204 0.9234 -0.5738 + 9445TIP3 H250355 2.487 3.481 2.352 -0.0741 1.2969 -1.8182 + 9446TIP3 OH250356 3.020 7.171 8.799 0.5514 0.1746 0.6384 + 9446TIP3 H150357 3.025 7.140 8.708 0.6530 -0.3413 0.8150 + 9446TIP3 H250358 2.930 7.152 8.825 0.8643 -0.8353 1.0410 + 9447TIP3 OH250359 4.006 5.594 2.275 -0.0141 0.2278 0.5197 + 9447TIP3 H150360 3.932 5.537 2.255 1.1665 -1.0517 -0.3195 + 9447TIP3 H250361 4.014 5.590 2.370 -0.3279 -0.4900 0.5200 + 9448TIP3 OH250362 4.711 4.545 8.305 -0.4440 0.4043 -0.1840 + 9448TIP3 H150363 4.622 4.543 8.340 -0.1465 2.8301 0.9431 + 9448TIP3 H250364 4.700 4.551 8.210 -1.5748 1.9616 -0.0015 + 9449TIP3 OH250365 6.710 7.158 8.394 -0.3951 0.5656 0.1419 + 9449TIP3 H150366 6.710 7.234 8.452 0.9052 -0.0660 1.0230 + 9449TIP3 H250367 6.706 7.083 8.453 1.0578 -0.1030 -0.5555 + 9450TIP3 OH250368 6.811 2.919 8.811 -0.1465 0.3598 0.2391 + 9450TIP3 H150369 6.755 2.911 8.734 0.3609 -0.4102 -0.0637 + 9450TIP3 H250370 6.796 2.838 8.860 0.3461 0.3562 0.3894 + 9451TIP3 OH250371 3.035 6.341 2.897 0.0422 0.8340 0.5070 + 9451TIP3 H150372 3.035 6.246 2.909 1.3852 0.8031 0.4010 + 9451TIP3 H250373 2.957 6.371 2.944 -0.3424 -0.3016 0.6281 + 9452TIP3 OH250374 1.799 2.528 2.390 0.1086 -0.3917 -0.6229 + 9452TIP3 H150375 1.823 2.445 2.431 -0.3791 -0.9018 -1.3624 + 9452TIP3 H250376 1.842 2.527 2.305 -0.5017 -0.2126 -0.9399 + 9453TIP3 OH250377 1.093 2.024 7.743 -0.4824 -0.8670 -0.1816 + 9453TIP3 H150378 1.067 1.987 7.659 -0.5439 -0.1710 -0.4731 + 9453TIP3 H250379 1.065 1.959 7.808 -2.3117 -0.4702 -0.5256 + 9454TIP3 OH250380 6.226 0.285 7.457 -0.0183 0.4691 0.3974 + 9454TIP3 H150381 6.135 0.295 7.427 -0.1080 -1.8265 -0.3379 + 9454TIP3 H250382 6.218 0.247 7.544 0.1435 -1.9167 -0.5522 + 9455TIP3 OH250383 7.583 1.487 9.595 0.5904 -0.0736 0.3754 + 9455TIP3 H150384 7.528 1.556 9.557 0.8881 0.4106 0.8057 + 9455TIP3 H250385 7.554 1.407 9.553 0.2496 0.3209 -0.1470 + 9456TIP3 OH250386 1.431 5.331 7.869 0.3601 0.1115 0.7570 + 9456TIP3 H150387 1.492 5.257 7.876 0.5985 0.3023 0.6858 + 9456TIP3 H250388 1.346 5.293 7.891 0.7280 0.1768 2.4936 + 9457TIP3 OH250389 4.420 4.759 1.704 0.0649 0.5516 -0.2739 + 9457TIP3 H150390 4.459 4.683 1.660 1.2120 1.0016 -0.0725 + 9457TIP3 H250391 4.345 4.783 1.649 -1.0886 -1.4520 0.3114 + 9458TIP3 OH250392 5.109 6.091 2.829 0.0527 0.4453 0.4731 + 9458TIP3 H150393 5.059 6.044 2.762 -1.4657 0.9933 1.1812 + 9458TIP3 H250394 5.096 6.040 2.909 0.6091 0.6173 0.6800 + 9459TIP3 OH250395 2.741 2.098 0.413 0.4218 -0.9078 0.2860 + 9459TIP3 H150396 2.705 2.041 0.344 1.6110 -2.0737 0.5787 + 9459TIP3 H250397 2.825 2.057 0.435 1.1148 0.7559 0.8202 + 9460TIP3 OH250398 4.921 1.284 1.836 -1.0805 -0.5433 -0.6751 + 9460TIP3 H150399 4.928 1.370 1.796 1.7991 -0.7249 -0.7867 + 9460TIP3 H250400 4.933 1.299 1.929 -1.5507 -0.7378 -0.5792 + 9461TIP3 OH250401 2.885 2.240 8.597 -0.3290 0.1191 0.7199 + 9461TIP3 H150402 2.808 2.293 8.617 -0.6349 -0.1610 0.3097 + 9461TIP3 H250403 2.959 2.298 8.613 -0.6952 1.1608 -1.1280 + 9462TIP3 OH250404 5.021 0.818 0.593 -0.3701 0.3590 0.5764 + 9462TIP3 H150405 5.040 0.910 0.574 -0.6243 0.3051 0.0392 + 9462TIP3 H250406 4.929 0.806 0.568 0.5723 -0.9199 -2.9745 + 9463TIP3 OH250407 2.098 0.985 9.749 -0.1908 -0.2727 0.0612 + 9463TIP3 H150408 2.149 0.937 9.684 0.0871 -0.6674 0.5579 + 9463TIP3 H250409 2.035 0.920 9.781 -0.1760 -0.1499 0.3426 + 9464TIP3 OH250410 4.950 5.157 8.508 0.4461 -0.0279 -0.6024 + 9464TIP3 H150411 4.898 5.077 8.502 0.4542 -0.2506 1.3680 + 9464TIP3 H250412 5.027 5.140 8.453 0.7766 -1.6820 0.2932 + 9465TIP3 OH250413 3.128 6.077 2.053 -0.0064 -0.1804 0.3679 + 9465TIP3 H150414 3.087 6.121 1.979 0.7910 1.8067 1.0287 + 9465TIP3 H250415 3.108 6.134 2.128 0.0733 -1.6013 1.5076 + 9466TIP3 OH250416 7.183 6.857 2.029 0.1103 -0.1712 -0.1958 + 9466TIP3 H150417 7.104 6.815 2.064 0.9072 -0.5954 1.1767 + 9466TIP3 H250418 7.180 6.946 2.065 0.3896 -0.2754 0.0885 + 9467TIP3 OH250419 5.370 2.305 1.393 0.4005 0.5722 0.3630 + 9467TIP3 H150420 5.465 2.304 1.381 0.3035 -0.4331 -0.4621 + 9467TIP3 H250421 5.354 2.380 1.450 1.6515 0.9778 0.2152 + 9468TIP3 OH250422 4.734 3.158 9.843 0.1141 -0.0837 -0.6246 + 9468TIP3 H150423 4.642 3.170 9.868 0.7730 0.0606 2.1149 + 9468TIP3 H250424 4.746 3.215 9.767 -2.0826 -0.2570 -1.1743 + 9469TIP3 OH250425 0.366 2.666 7.029 0.7835 -0.2017 0.5968 + 9469TIP3 H150426 0.285 2.716 7.020 0.3523 -1.2180 -1.6079 + 9469TIP3 H250427 0.427 2.727 7.071 -1.0519 0.6121 2.2149 + 9470TIP3 OH250428 4.581 5.267 9.373 -0.4633 -0.5781 -0.3916 + 9470TIP3 H150429 4.652 5.251 9.312 -0.5443 -2.7011 0.0093 + 9470TIP3 H250430 4.501 5.247 9.323 -0.4965 -3.1756 0.5467 + 9471TIP3 OH250431 0.275 5.693 0.112 0.2459 0.1927 0.0971 + 9471TIP3 H150432 0.334 5.759 0.149 -0.7510 0.9607 0.3689 + 9471TIP3 H250433 0.207 5.744 0.068 -1.1200 -0.6006 1.1846 + 9472TIP3 OH250434 3.771 2.895 1.970 -0.3615 0.0604 0.3100 + 9472TIP3 H150435 3.847 2.865 2.020 0.9893 -0.5963 -1.9596 + 9472TIP3 H250436 3.791 2.986 1.948 -1.2319 0.5388 1.4192 + 9473TIP3 OH250437 2.913 0.320 2.480 -0.1458 -0.1374 0.1385 + 9473TIP3 H150438 2.960 0.382 2.536 -0.3869 -0.8408 1.1495 + 9473TIP3 H250439 2.845 0.372 2.439 0.2356 0.4648 0.2504 + 9474TIP3 OH250440 4.350 4.403 7.940 -1.0369 -0.6491 0.3161 + 9474TIP3 H150441 4.418 4.451 7.892 -1.7504 1.1130 0.9860 + 9474TIP3 H250442 4.399 4.353 8.005 -0.3568 1.7767 1.8223 + 9475TIP3 OH250443 7.169 4.333 1.151 -0.3010 0.2024 0.3641 + 9475TIP3 H150444 7.115 4.296 1.221 0.1631 -1.6432 -0.1839 + 9475TIP3 H250445 7.108 4.383 1.098 -1.1053 -0.2468 0.8418 + 9476TIP3 OH250446 0.164 6.112 1.586 -0.0860 -0.0504 -0.3215 + 9476TIP3 H150447 0.122 6.026 1.590 0.2260 -0.2148 -0.5465 + 9476TIP3 H250448 0.121 6.162 1.655 -0.4286 -0.3157 -0.3377 + 9477TIP3 OH250449 3.808 0.689 1.082 -0.0514 -0.4848 -0.4368 + 9477TIP3 H150450 3.763 0.755 1.135 -0.2876 -0.4422 -0.6893 + 9477TIP3 H250451 3.886 0.668 1.132 -0.1102 -0.2076 -0.2241 + 9478TIP3 OH250452 2.587 1.396 2.414 -0.0429 -0.7272 -0.5021 + 9478TIP3 H150453 2.604 1.302 2.413 -0.5026 -0.8365 0.6317 + 9478TIP3 H250454 2.650 1.432 2.477 1.4727 0.0378 -2.3529 + 9479TIP3 OH250455 4.214 1.381 3.260 -0.4992 -0.1611 -0.2823 + 9479TIP3 H150456 4.239 1.437 3.185 -1.1105 -0.0613 -0.4177 + 9479TIP3 H250457 4.241 1.293 3.234 2.2523 0.2935 0.7269 + 9480TIP3 OH250458 6.800 1.915 0.363 0.7185 -0.0484 0.4174 + 9480TIP3 H150459 6.761 1.900 0.277 1.0793 0.9219 0.0777 + 9480TIP3 H250460 6.728 1.944 0.418 0.5439 -0.3864 0.3686 + 9481TIP3 OH250461 3.634 1.255 1.035 -0.0579 -0.1170 -0.3015 + 9481TIP3 H150462 3.659 1.184 0.976 -3.5878 -0.5957 -1.5056 + 9481TIP3 H250463 3.642 1.334 0.981 -0.5285 -0.2163 -0.5312 + 9482TIP3 OH250464 0.243 1.005 3.010 0.1810 0.0155 0.5025 + 9482TIP3 H150465 0.250 1.048 2.925 1.5983 0.0668 0.6204 + 9482TIP3 H250466 0.187 1.064 3.062 -0.3403 0.1991 -0.2434 + 9483TIP3 OH250467 3.601 5.874 2.104 0.0800 0.1006 -0.0948 + 9483TIP3 H150468 3.583 5.815 2.030 -0.5299 1.1202 -0.7812 + 9483TIP3 H250469 3.575 5.824 2.181 -0.4923 -0.5035 -0.6668 + 9484TIP3 OH250470 0.319 0.431 7.410 -0.0063 -0.3420 -0.0362 + 9484TIP3 H150471 0.337 0.376 7.334 2.2957 -2.3975 1.8062 + 9484TIP3 H250472 0.386 0.499 7.407 0.0409 -0.3816 0.1007 + 9485TIP3 OH250473 2.861 2.057 1.474 0.2927 -0.1192 0.0559 + 9485TIP3 H150474 2.953 2.058 1.499 -0.4071 1.8878 3.0711 + 9485TIP3 H250475 2.862 2.075 1.380 2.9640 0.3169 0.0836 + 9486TIP3 OH250476 4.561 6.012 2.490 -0.1984 0.0667 0.0095 + 9486TIP3 H150477 4.630 6.068 2.453 -0.1275 -1.2839 -2.0851 + 9486TIP3 H250478 4.607 5.950 2.545 -0.1141 1.0934 1.1297 + 9487TIP3 OH250479 5.658 1.174 0.168 0.5611 0.1103 0.0633 + 9487TIP3 H150480 5.614 1.229 0.102 -0.8857 -0.4521 0.5139 + 9487TIP3 H250481 5.616 1.088 0.159 3.7491 -1.4481 -1.6121 + 9488TIP3 OH250482 1.185 0.278 0.783 -0.4103 0.4648 0.1324 + 9488TIP3 H150483 1.268 0.285 0.830 0.9991 -0.6320 -2.0291 + 9488TIP3 H250484 1.192 0.196 0.734 -2.3967 0.8135 -0.8526 + 9489TIP3 OH250485 6.691 4.470 6.993 -0.0686 0.0433 0.3966 + 9489TIP3 H150486 6.671 4.381 7.020 -1.4327 0.2709 0.2336 + 9489TIP3 H250487 6.662 4.525 7.066 -1.7411 0.5098 -0.5574 + 9490TIP3 OH250488 1.384 2.847 9.627 0.7518 0.2045 0.3937 + 9490TIP3 H150489 1.427 2.779 9.576 0.5150 -0.4383 1.0190 + 9490TIP3 H250490 1.343 2.904 9.562 1.1220 -0.1359 -0.1471 + 9491TIP3 OH250491 6.135 6.714 0.079 -0.4221 -0.0520 -0.1428 + 9491TIP3 H150492 6.145 6.624 0.049 1.1697 0.7762 -2.3813 + 9491TIP3 H250493 6.218 6.734 0.122 0.1867 1.0046 -1.7196 + 9492TIP3 OH250494 7.191 2.242 1.850 -0.1998 -0.4380 -0.1503 + 9492TIP3 H150495 7.241 2.204 1.777 -0.4135 -3.6561 1.2424 + 9492TIP3 H250496 7.130 2.302 1.807 0.1028 -1.7224 -2.5964 + 9493TIP3 OH250497 4.744 1.959 9.122 -0.3630 0.3870 -0.2452 + 9493TIP3 H150498 4.702 1.878 9.093 0.0232 0.1130 -0.0583 + 9493TIP3 H250499 4.777 1.938 9.210 -0.1457 0.7077 -0.2491 + 9494TIP3 OH250500 1.614 0.364 3.198 0.2886 0.1946 -0.4448 + 9494TIP3 H150501 1.561 0.355 3.118 -0.8920 -1.8901 0.4988 + 9494TIP3 H250502 1.704 0.349 3.169 -0.1819 -1.0889 -1.3266 + 9495TIP3 OH250503 4.496 2.024 0.853 0.0297 -0.3141 -0.2860 + 9495TIP3 H150504 4.438 2.050 0.925 0.3891 1.1522 -0.4756 + 9495TIP3 H250505 4.439 1.978 0.791 -0.8606 0.6917 -0.2512 + 9496TIP3 OH250506 3.043 6.540 9.842 0.4447 -0.0114 -0.2138 + 9496TIP3 H150507 3.106 6.588 9.895 0.4977 -0.2900 -0.0211 + 9496TIP3 H250508 3.035 6.591 9.762 -0.1314 0.7551 0.3277 + 9497TIP3 OH250509 0.027 0.712 7.411 0.5534 -0.1607 0.1407 + 9497TIP3 H150510 -0.018 0.763 7.343 1.1837 -0.1981 -0.3145 + 9497TIP3 H250511 -0.008 0.623 7.401 0.5311 -0.1330 -0.0361 + 9498TIP3 OH250512 6.023 4.733 7.774 -0.2310 -0.0034 -0.1849 + 9498TIP3 H150513 6.068 4.814 7.799 1.4522 -1.0142 0.2000 + 9498TIP3 H250514 5.933 4.760 7.755 0.2806 1.9388 -0.0061 + 9499TIP3 OH250515 1.563 4.330 2.592 -0.3423 0.4554 0.3692 + 9499TIP3 H150516 1.597 4.305 2.678 -0.3775 -0.7100 0.0583 + 9499TIP3 H250517 1.498 4.398 2.611 0.2055 0.7762 1.1849 + 9500TIP3 OH250518 4.549 6.243 8.707 0.3823 0.1426 0.5244 + 9500TIP3 H150519 4.567 6.269 8.617 1.5146 -0.4572 0.5639 + 9500TIP3 H250520 4.551 6.147 8.705 0.0442 0.1201 1.1163 + 9501TIP3 OH250521 1.052 1.024 1.298 0.1472 0.8352 -0.5153 + 9501TIP3 H150522 1.003 1.082 1.241 0.7598 1.2094 -0.6707 + 9501TIP3 H250523 1.095 1.082 1.361 -2.1701 0.3108 1.6878 + 9502TIP3 OH250524 6.399 0.659 8.898 -0.0521 -0.3366 -0.0864 + 9502TIP3 H150525 6.363 0.655 8.809 0.5170 -0.0394 -0.3342 + 9502TIP3 H250526 6.328 0.695 8.951 0.3692 1.7056 -0.8401 + 9503TIP3 OH250527 3.025 6.345 7.392 0.4538 -0.4011 -0.0753 + 9503TIP3 H150528 3.108 6.338 7.440 -0.1425 1.3556 1.3134 + 9503TIP3 H250529 2.964 6.292 7.442 0.1179 0.4778 0.4725 + 9504TIP3 OH250530 4.601 2.233 3.341 -0.4523 0.0847 0.0037 + 9504TIP3 H150531 4.632 2.215 3.430 0.9975 -0.4467 -0.5710 + 9504TIP3 H250532 4.576 2.147 3.307 -0.9195 0.2761 -0.1427 + 9505TIP3 OH250533 5.188 3.786 9.063 0.0950 0.3726 -0.2103 + 9505TIP3 H150534 5.223 3.740 8.987 0.2785 0.2594 -0.0581 + 9505TIP3 H250535 5.095 3.766 9.063 0.3524 -0.9571 0.5176 + 9506TIP3 OH250536 3.664 7.570 9.048 -0.3308 0.1988 0.5265 + 9506TIP3 H150537 3.611 7.605 9.119 -0.1727 0.3028 0.5951 + 9506TIP3 H250538 3.611 7.500 9.010 -0.4940 0.2688 0.6270 + 9507TIP3 OH250539 2.729 6.281 2.014 -0.1472 0.8245 -0.2602 + 9507TIP3 H150540 2.810 6.333 2.009 -1.6305 3.2909 -0.5198 + 9507TIP3 H250541 2.701 6.289 2.106 1.1359 -2.1686 0.4872 + 9508TIP3 OH250542 3.532 4.460 9.969 0.4642 0.5377 1.3482 + 9508TIP3 H150543 3.515 4.435 9.878 0.4276 0.7304 1.2998 + 9508TIP3 H250544 3.511 4.553 9.972 -0.6231 0.2906 1.8237 + 9509TIP3 OH250545 6.822 2.576 1.268 0.4268 0.5163 0.5332 + 9509TIP3 H150546 6.795 2.646 1.327 0.1528 -0.4463 1.5868 + 9509TIP3 H250547 6.908 2.603 1.237 -0.6598 2.4817 -1.0021 + 9510TIP3 OH250548 2.300 5.483 8.407 0.4623 0.7406 0.7028 + 9510TIP3 H150549 2.211 5.489 8.443 0.7599 0.9117 1.4326 + 9510TIP3 H250550 2.323 5.572 8.383 0.5272 0.7325 0.7338 + 9511TIP3 OH250551 5.846 6.141 1.841 -0.0370 -0.0848 -0.2569 + 9511TIP3 H150552 5.832 6.071 1.777 -1.2094 0.0094 -0.1238 + 9511TIP3 H250553 5.930 6.120 1.881 1.1016 0.2561 -2.3147 + 9512TIP3 OH250554 1.177 5.431 1.548 0.3758 -0.3030 -0.2812 + 9512TIP3 H150555 1.233 5.354 1.544 0.2796 -0.3263 -1.6150 + 9512TIP3 H250556 1.191 5.467 1.635 0.7994 -1.5441 0.1732 + 9513TIP3 OH250557 0.249 4.483 9.596 0.6251 0.3297 0.1068 + 9513TIP3 H150558 0.316 4.432 9.643 -1.6092 0.6020 3.9922 + 9513TIP3 H250559 0.292 4.567 9.577 1.8492 -0.0386 1.1187 + 9514TIP3 OH250560 3.420 0.496 9.715 0.7720 0.1154 0.3026 + 9514TIP3 H150561 3.359 0.426 9.739 1.5207 -1.8223 -2.8634 + 9514TIP3 H250562 3.372 0.550 9.652 1.7567 -0.5644 -1.0895 + 9515TIP3 OH250563 6.450 0.652 6.847 -0.0282 0.0432 0.0536 + 9515TIP3 H150564 6.535 0.635 6.807 0.9217 1.3980 1.3877 + 9515TIP3 H250565 6.454 0.744 6.873 -1.9695 0.1731 0.0095 + 9516TIP3 OH250566 6.123 6.601 8.998 0.5551 -0.3146 -0.0737 + 9516TIP3 H150567 6.160 6.530 8.945 0.7783 1.0312 -1.8208 + 9516TIP3 H250568 6.084 6.557 9.074 1.0455 -2.2469 -0.8836 + 9517TIP3 OH250569 1.327 1.024 7.966 0.3055 0.1471 -0.0298 + 9517TIP3 H150570 1.271 1.093 8.002 1.9865 1.9396 -0.6726 + 9517TIP3 H250571 1.312 0.949 8.023 -0.1528 1.6392 1.9285 + 9518TIP3 OH250572 6.570 1.876 0.937 0.3777 0.0628 -0.4028 + 9518TIP3 H150573 6.556 1.945 0.872 -0.1379 -0.1879 -0.5613 + 9518TIP3 H250574 6.484 1.859 0.974 0.1731 -1.6177 -1.5154 + 9519TIP3 OH250575 6.111 7.375 9.389 0.4238 -0.3591 0.6009 + 9519TIP3 H150576 6.057 7.423 9.452 -1.6117 -0.6609 -0.7890 + 9519TIP3 H250577 6.089 7.415 9.304 -1.0066 -3.3106 -0.5767 + 9520TIP3 OH250578 2.855 3.443 8.427 0.0744 0.3545 -0.4623 + 9520TIP3 H150579 2.791 3.513 8.419 -0.6476 -0.3942 -1.3145 + 9520TIP3 H250580 2.834 3.382 8.357 0.6486 -0.7568 0.3062 + 9521TIP3 OH250581 0.426 6.470 6.614 -0.2897 0.2991 0.2680 + 9521TIP3 H150582 0.394 6.523 6.542 2.0295 1.3597 -0.0746 + 9521TIP3 H250583 0.493 6.523 6.656 1.1433 -1.7941 0.8182 + 9522TIP3 OH250584 0.328 0.996 8.037 0.1169 -0.4414 -0.3129 + 9522TIP3 H150585 0.406 1.018 7.986 -1.2560 1.1156 -1.8816 + 9522TIP3 H250586 0.276 0.939 7.979 0.1257 -1.6052 0.7764 + 9523TIP3 OH250587 1.379 0.687 9.410 -0.3912 -0.2012 0.2515 + 9523TIP3 H150588 1.368 0.600 9.372 0.0913 -0.5257 0.8456 + 9523TIP3 H250589 1.409 0.671 9.499 2.7442 0.5643 -0.5378 + 9524TIP3 OH250590 2.119 1.250 0.786 -0.0089 0.2929 -0.4978 + 9524TIP3 H150591 2.155 1.287 0.867 -0.0551 -0.5297 -0.0942 + 9524TIP3 H250592 2.155 1.162 0.782 -2.8279 -1.0170 0.4985 + 9525TIP3 OH250593 2.790 7.400 8.400 -0.0491 -0.0120 -0.4739 + 9525TIP3 H150594 2.765 7.328 8.459 1.4216 0.0204 0.2153 + 9525TIP3 H250595 2.709 7.450 8.389 -0.6006 -0.5990 0.7057 + 9526TIP3 OH250596 3.367 0.350 0.460 0.3193 0.5334 -0.1698 + 9526TIP3 H150597 3.373 0.311 0.547 2.2913 1.6496 0.2448 + 9526TIP3 H250598 3.410 0.287 0.402 -0.7730 -0.0915 -0.3420 + 9527TIP3 OH250599 5.469 6.660 9.286 0.0056 -0.9763 0.1726 + 9527TIP3 H150600 5.428 6.580 9.318 -0.0616 -0.4612 1.4521 + 9527TIP3 H250601 5.539 6.630 9.229 -0.3356 -1.9377 0.2406 + 9528TIP3 OH250602 1.192 5.281 7.369 0.2058 0.0939 -0.0529 + 9528TIP3 H150603 1.183 5.369 7.333 0.0231 -0.5459 -1.7019 + 9528TIP3 H250604 1.150 5.225 7.303 -1.8307 -1.0284 2.0575 + 9529TIP3 OH250605 7.551 1.350 1.186 0.2031 -0.3813 0.1134 + 9529TIP3 H150606 7.556 1.413 1.115 -1.3567 0.7375 0.9257 + 9529TIP3 H250607 7.488 1.284 1.157 0.3991 -0.5283 0.0210 + 9530TIP3 OH250608 1.284 7.490 0.519 0.0272 0.4242 0.4343 + 9530TIP3 H150609 1.307 7.575 0.558 -0.7317 0.8577 -0.0304 + 9530TIP3 H250610 1.189 7.494 0.510 0.0869 -0.0930 -0.4844 + 9531TIP3 OH250611 0.408 5.590 8.382 -0.6776 -0.3083 0.0160 + 9531TIP3 H150612 0.410 5.549 8.296 0.5781 -2.0707 0.8159 + 9531TIP3 H250613 0.484 5.649 8.382 -0.1242 -1.0045 0.2072 + 9532TIP3 OH250614 2.114 3.696 7.328 -0.2780 -0.0816 0.6637 + 9532TIP3 H150615 2.060 3.657 7.259 0.5098 0.4245 -0.2662 + 9532TIP3 H250616 2.202 3.664 7.311 0.0853 0.7799 0.8726 + 9533TIP3 OH250617 2.186 5.220 2.779 -0.0771 0.0007 -0.4342 + 9533TIP3 H150618 2.280 5.233 2.785 -0.0993 -0.4390 1.2743 + 9533TIP3 H250619 2.149 5.288 2.836 -0.6996 -0.7884 0.1215 + 9534TIP3 OH250620 6.242 6.954 0.751 -0.4230 0.0215 0.5136 + 9534TIP3 H150621 6.253 7.042 0.715 2.3749 0.1264 1.3453 + 9534TIP3 H250622 6.148 6.939 0.749 -0.9774 2.8899 0.0110 + 9535TIP3 OH250623 4.337 5.778 1.334 0.6490 -0.0792 0.2028 + 9535TIP3 H150624 4.325 5.818 1.421 0.9765 -0.3474 0.3701 + 9535TIP3 H250625 4.354 5.853 1.276 -3.5858 0.6770 -0.4637 + 9536TIP3 OH250626 6.666 3.581 0.221 -0.5900 -0.5593 0.2110 + 9536TIP3 H150627 6.695 3.514 0.160 -1.4212 -1.1485 0.4438 + 9536TIP3 H250628 6.723 3.656 0.204 -1.5413 -0.2716 -2.1379 + 9537TIP3 OH250629 2.558 7.121 9.131 0.5556 -0.1421 0.1481 + 9537TIP3 H150630 2.592 7.171 9.057 1.0231 1.7634 1.5830 + 9537TIP3 H250631 2.610 7.150 9.206 -0.8051 -0.9899 1.4823 + 9538TIP3 OH250632 2.218 4.448 6.740 -0.1397 0.3631 0.0901 + 9538TIP3 H150633 2.140 4.491 6.706 0.9902 1.5833 -1.1011 + 9538TIP3 H250634 2.268 4.424 6.661 1.2993 0.8003 0.8343 + 9539TIP3 OH250635 4.420 6.992 0.002 0.3843 0.6197 -0.1774 + 9539TIP3 H150636 4.336 7.037 0.012 0.3925 0.5387 0.2738 + 9539TIP3 H250637 4.485 7.061 0.013 0.3748 0.7186 -0.7285 + 9540TIP3 OH250638 5.364 0.100 7.373 1.0167 -0.3642 0.0338 + 9540TIP3 H150639 5.328 0.171 7.320 1.3549 -0.2268 -0.0133 + 9540TIP3 H250640 5.459 0.116 7.373 0.9579 0.0464 1.2829 + 9541TIP3 OH250641 1.587 3.444 7.414 0.1877 0.1291 -0.0297 + 9541TIP3 H150642 1.592 3.414 7.323 0.3732 -0.2830 0.1149 + 9541TIP3 H250643 1.671 3.489 7.429 -0.5426 1.7360 -0.5955 + 9542TIP3 OH250644 1.555 3.883 1.098 0.0352 -0.2532 0.5717 + 9542TIP3 H150645 1.608 3.945 1.046 0.5862 -1.7490 -0.7313 + 9542TIP3 H250646 1.592 3.888 1.186 0.9995 0.2360 0.1581 + 9543TIP3 OH250647 0.050 1.864 6.964 -0.5031 -0.6574 0.7116 + 9543TIP3 H150648 0.137 1.883 6.928 -1.0005 -1.0837 -0.8270 + 9543TIP3 H250649 0.016 1.949 6.993 0.0005 -0.3080 0.2946 + 9544TIP3 OH250650 2.460 7.252 7.754 0.0695 0.2476 0.1718 + 9544TIP3 H150651 2.541 7.302 7.742 -0.1391 0.6433 0.3739 + 9544TIP3 H250652 2.463 7.184 7.687 0.6161 0.1966 0.2416 + 9545TIP3 OH250653 1.330 7.078 0.222 0.3929 -0.0075 -0.5989 + 9545TIP3 H150654 1.335 6.983 0.227 -2.5966 -0.2517 -0.2372 + 9545TIP3 H250655 1.354 7.108 0.310 -1.2425 -0.6571 0.1030 + 9546TIP3 OH250656 1.428 7.317 2.339 -0.0450 -0.4644 0.2886 + 9546TIP3 H150657 1.408 7.320 2.433 -1.5133 -1.1293 0.0305 + 9546TIP3 H250658 1.425 7.409 2.311 -0.4174 -0.3387 0.7277 + 9547TIP3 OH250659 1.308 1.684 8.276 0.0737 0.4110 -0.1008 + 9547TIP3 H150660 1.359 1.622 8.222 -0.5048 1.3746 -1.8446 + 9547TIP3 H250661 1.235 1.631 8.309 1.7048 -0.7941 1.7962 + 9548TIP3 OH250662 5.133 5.067 7.438 -0.5148 0.0229 0.2713 + 9548TIP3 H150663 5.049 5.020 7.431 -0.0513 -0.6321 -2.0476 + 9548TIP3 H250664 5.140 5.115 7.355 0.1700 2.3024 1.5738 + 9549TIP3 OH250665 2.693 3.402 1.126 0.4492 -0.1867 -0.2887 + 9549TIP3 H150666 2.667 3.475 1.070 -1.5404 -0.9184 -0.3870 + 9549TIP3 H250667 2.706 3.442 1.212 1.0067 0.5253 -0.6893 + 9550TIP3 OH250668 4.452 0.950 8.474 0.3186 -0.5141 -0.5181 + 9550TIP3 H150669 4.432 0.875 8.419 0.7530 -0.2542 -1.0294 + 9550TIP3 H250670 4.367 0.992 8.489 0.2369 -0.4092 -1.2446 + 9551TIP3 OH250671 0.347 4.014 1.169 0.2775 0.1094 0.2373 + 9551TIP3 H150672 0.355 4.043 1.078 0.8264 -0.2612 0.1635 + 9551TIP3 H250673 0.317 4.092 1.216 0.6950 0.5053 -0.1395 + 9552TIP3 OH250674 4.182 3.723 9.851 -0.1927 0.1477 -0.0489 + 9552TIP3 H150675 4.112 3.664 9.822 -1.2112 0.7331 1.1379 + 9552TIP3 H250676 4.145 3.811 9.843 0.5931 0.5005 0.1184 + 9553TIP3 OH250677 1.232 6.217 1.695 -1.0787 0.4552 0.2786 + 9553TIP3 H150678 1.327 6.226 1.684 -1.2005 -0.3165 -2.0703 + 9553TIP3 H250679 1.198 6.305 1.674 -0.8979 0.6912 0.9642 + 9554TIP3 OH250680 5.524 1.392 2.794 0.3226 -0.5894 0.0338 + 9554TIP3 H150681 5.518 1.402 2.699 -2.9795 -0.9213 0.0788 + 9554TIP3 H250682 5.564 1.473 2.824 2.2608 -0.8509 -1.6523 + 9555TIP3 OH250683 3.993 4.117 8.852 0.4233 -0.0238 0.1714 + 9555TIP3 H150684 4.002 4.212 8.862 1.0529 0.0397 -0.8040 + 9555TIP3 H250685 3.902 4.104 8.826 0.6321 0.4414 -0.8447 + 9556TIP3 OH250686 4.962 2.976 3.022 -0.0137 0.3015 -0.3420 + 9556TIP3 H150687 4.921 2.891 3.038 -1.2191 1.0734 0.8176 + 9556TIP3 H250688 5.020 2.961 2.947 0.4864 -1.7522 0.4038 + 9557TIP3 OH250689 4.209 5.890 8.098 0.1379 0.3468 0.3242 + 9557TIP3 H150690 4.203 5.968 8.043 0.2852 1.9979 2.4805 + 9557TIP3 H250691 4.301 5.888 8.126 0.3144 -1.0559 -0.2901 + 9558TIP3 OH250692 2.043 4.435 0.147 0.3941 -0.0677 0.0131 + 9558TIP3 H150693 1.954 4.450 0.117 0.9105 0.2191 -1.4955 + 9558TIP3 H250694 2.086 4.392 0.072 0.9849 -2.0901 1.4347 + 9559TIP3 OH250695 0.349 0.895 7.717 0.1679 0.6511 -0.1615 + 9559TIP3 H150696 0.350 0.977 7.668 0.7084 -0.4326 -2.0469 + 9559TIP3 H250697 0.277 0.905 7.779 -2.2335 1.1276 -2.8543 + 9560TIP3 OH250698 6.034 2.582 6.696 0.0127 0.4863 -0.1467 + 9560TIP3 H150699 6.004 2.554 6.610 -2.4333 -0.0541 0.8115 + 9560TIP3 H250700 5.976 2.654 6.720 0.2130 0.2049 1.3170 + 9561TIP3 OH250701 0.453 5.314 1.120 0.6674 -0.1793 0.5505 + 9561TIP3 H150702 0.451 5.409 1.114 1.2176 -0.2226 -0.4534 + 9561TIP3 H250703 0.537 5.294 1.161 -0.4667 -0.1599 3.0712 + 9562TIP3 OH250704 0.352 0.867 1.850 0.3822 0.6946 0.3548 + 9562TIP3 H150705 0.270 0.879 1.897 -0.2161 2.1196 -0.9842 + 9562TIP3 H250706 0.415 0.842 1.918 -1.5491 -2.7914 1.1349 + 9563TIP3 OH250707 5.746 2.897 1.667 -0.1077 -0.5398 0.2650 + 9563TIP3 H150708 5.812 2.838 1.632 -0.6444 -0.7574 -0.3995 + 9563TIP3 H250709 5.735 2.871 1.758 -0.4197 -1.5408 -0.0536 + 9564TIP3 OH250710 5.303 2.374 1.975 0.6908 -0.7883 -0.5594 + 9564TIP3 H150711 5.251 2.306 2.017 0.8381 -0.0043 0.9677 + 9564TIP3 H250712 5.389 2.334 1.962 0.6120 -1.0838 -0.1903 + 9565TIP3 OH250713 0.737 1.272 7.422 -0.6106 0.2428 -0.3836 + 9565TIP3 H150714 0.831 1.294 7.421 -0.9373 1.7951 0.4217 + 9565TIP3 H250715 0.716 1.256 7.331 0.3852 0.1268 -0.6116 + 9566TIP3 OH250716 0.086 7.011 1.970 0.4920 -0.1603 -0.2564 + 9566TIP3 H150717 0.010 7.055 1.931 0.7102 0.2301 -0.2487 + 9566TIP3 H250718 0.134 7.082 2.013 0.7512 -0.4401 -0.0860 + 9567TIP3 OH250719 2.097 2.538 8.649 0.0576 -0.0392 -0.7018 + 9567TIP3 H150720 2.016 2.492 8.668 -1.6417 2.3205 -1.6631 + 9567TIP3 H250721 2.128 2.569 8.734 -2.1725 2.1641 -0.5562 + 9568TIP3 OH250722 0.443 7.541 1.101 -0.4902 0.0409 0.7536 + 9568TIP3 H150723 0.461 7.458 1.057 0.0756 0.1508 0.7741 + 9568TIP3 H250724 0.389 7.517 1.176 0.2814 -0.4042 1.1786 + 9569TIP3 OH250725 1.616 7.494 0.970 0.1129 -0.0193 -0.5348 + 9569TIP3 H150726 1.593 7.537 0.888 1.1591 1.7188 0.0476 + 9569TIP3 H250727 1.534 7.493 1.021 -0.6210 -1.3875 -1.6544 + 9570TIP3 OH250728 5.066 4.894 7.782 0.3860 0.0883 0.1627 + 9570TIP3 H150729 5.074 4.837 7.706 2.9925 -0.8427 1.0363 + 9570TIP3 H250730 5.153 4.931 7.794 -0.6100 2.3075 1.1639 + 9571TIP3 OH250731 6.741 4.197 9.941 0.4571 0.3544 -0.5373 + 9571TIP3 H150732 6.776 4.284 9.960 0.4318 -0.1358 2.0046 + 9571TIP3 H250733 6.657 4.194 9.986 0.8358 -1.2661 0.1200 + 9572TIP3 OH250734 5.516 4.207 1.196 -0.7389 0.0560 0.0026 + 9572TIP3 H150735 5.498 4.126 1.245 2.1572 -0.6943 0.0020 + 9572TIP3 H250736 5.545 4.176 1.110 -2.8443 1.2716 -1.2089 + 9573TIP3 OH250737 5.554 2.361 8.665 0.5092 -1.0513 -0.0967 + 9573TIP3 H150738 5.561 2.457 8.658 -0.5051 -1.0237 -0.9189 + 9573TIP3 H250739 5.460 2.344 8.665 0.6420 -1.9705 1.5714 + 9574TIP3 OH250740 0.258 3.176 0.516 0.4851 -0.4642 -0.8530 + 9574TIP3 H150741 0.237 3.183 0.422 -0.2885 1.0238 -0.5943 + 9574TIP3 H250742 0.329 3.238 0.529 0.9512 -1.0576 -0.5382 + 9575TIP3 OH250743 1.329 3.926 8.230 0.3602 0.2731 -0.1629 + 9575TIP3 H150744 1.371 3.991 8.288 -0.5423 1.0033 -0.2930 + 9575TIP3 H250745 1.267 3.881 8.287 0.8609 -0.3690 -0.1149 + 9576TIP3 OH250746 3.942 3.298 2.152 -0.1154 -0.0686 0.2565 + 9576TIP3 H150747 3.862 3.351 2.145 -0.7894 -0.9782 0.8293 + 9576TIP3 H250748 3.922 3.234 2.220 1.1368 -0.2698 0.4489 + 9577TIP3 OH250749 4.816 5.410 8.589 0.3657 1.0418 0.1534 + 9577TIP3 H150750 4.853 5.327 8.557 2.0201 1.2842 1.3276 + 9577TIP3 H250751 4.739 5.383 8.639 -0.8287 0.4755 -1.8974 + 9578TIP3 OH250752 4.290 2.675 2.962 -0.1910 -0.1158 -0.2350 + 9578TIP3 H150753 4.381 2.675 2.931 -0.8308 2.8461 -2.6221 + 9578TIP3 H250754 4.298 2.668 3.057 2.4074 -1.4855 -0.4454 + 9579TIP3 OH250755 2.388 6.272 8.217 -0.0383 0.2027 -0.4722 + 9579TIP3 H150756 2.438 6.269 8.136 -1.2561 0.6076 -1.2687 + 9579TIP3 H250757 2.453 6.262 8.286 1.0406 -0.0003 -1.4892 + 9580TIP3 OH250758 2.259 0.226 8.565 0.0453 0.4445 0.0009 + 9580TIP3 H150759 2.209 0.225 8.484 -2.8753 -0.1727 1.6689 + 9580TIP3 H250760 2.268 0.133 8.588 -0.4519 0.6535 1.0851 + 9581TIP3 OH250761 5.932 1.386 8.003 -0.2058 0.5440 0.1530 + 9581TIP3 H150762 6.021 1.363 8.032 0.1130 -0.0365 -1.1952 + 9581TIP3 H250763 5.931 1.363 7.910 -2.2355 -0.8526 0.4577 + 9582TIP3 OH250764 1.056 0.692 0.126 0.1798 0.0853 -0.3144 + 9582TIP3 H150765 1.148 0.716 0.121 0.7026 -1.5161 0.9407 + 9582TIP3 H250766 1.055 0.605 0.166 -1.8615 -0.0764 -0.5734 + 9583TIP3 OH250767 1.975 6.231 8.256 0.5893 -0.3475 -0.2821 + 9583TIP3 H150768 2.040 6.182 8.307 1.8036 1.1821 -0.2753 + 9583TIP3 H250769 1.975 6.189 8.170 1.5824 -0.4032 -0.2686 + 9584TIP3 OH250770 5.327 5.473 9.346 0.0400 -0.3521 -0.0305 + 9584TIP3 H150771 5.282 5.493 9.264 0.0741 -0.7171 -0.1429 + 9584TIP3 H250772 5.258 5.440 9.404 0.0542 -0.3115 0.0101 + 9585TIP3 OH250773 0.428 1.774 9.146 -0.4361 -0.2650 -0.1481 + 9585TIP3 H150774 0.404 1.775 9.053 0.3607 1.7373 -0.3838 + 9585TIP3 H250775 0.515 1.815 9.148 -0.1828 -0.8231 1.4335 + 9586TIP3 OH250776 0.998 0.109 9.749 0.3285 -0.2895 -0.2910 + 9586TIP3 H150777 1.071 0.047 9.739 -0.0030 -0.6596 -0.4508 + 9586TIP3 H250778 0.921 0.059 9.724 -0.1070 -0.1969 0.7890 + 9587TIP3 OH250779 3.724 3.190 7.677 0.5635 0.7173 0.7856 + 9587TIP3 H150780 3.647 3.219 7.724 -0.0528 0.2227 0.1038 + 9587TIP3 H250781 3.708 3.098 7.658 1.4299 0.5397 0.8433 + 9588TIP3 OH250782 1.372 4.629 1.927 -0.3748 0.0864 0.0015 + 9588TIP3 H150783 1.455 4.583 1.937 -0.8887 -0.8667 -0.0342 + 9588TIP3 H250784 1.373 4.662 1.837 0.1049 0.3906 0.1113 + 9589TIP3 OH250785 2.030 6.843 0.084 0.2958 0.4823 -0.1837 + 9589TIP3 H150786 2.100 6.889 0.132 3.1007 -3.0385 -0.4806 + 9589TIP3 H250787 1.998 6.908 0.022 2.8341 2.5364 0.4350 + 9590TIP3 OH250788 5.014 7.200 9.638 -0.1864 0.1405 -0.0150 + 9590TIP3 H150789 5.084 7.265 9.639 -0.1454 0.1454 -1.4310 + 9590TIP3 H250790 5.026 7.153 9.556 -1.5332 -0.2193 -0.0317 + 9591TIP3 OH250791 5.182 5.018 8.645 0.6024 0.3197 0.5228 + 9591TIP3 H150792 5.232 4.982 8.718 0.5399 0.9839 0.9022 + 9591TIP3 H250793 5.238 5.086 8.608 1.0749 -0.7269 -0.7295 + 9592TIP3 OH250794 3.832 3.781 2.305 0.1101 -0.5325 0.3465 + 9592TIP3 H150795 3.877 3.816 2.383 -0.1905 -0.0947 0.3239 + 9592TIP3 H250796 3.860 3.838 2.234 -1.2593 0.3826 0.5036 + 9593TIP3 OH250797 1.419 5.281 0.324 0.0342 -0.2225 0.5525 + 9593TIP3 H150798 1.384 5.278 0.236 1.8450 2.0123 -0.3349 + 9593TIP3 H250799 1.436 5.374 0.341 2.0454 -0.8168 2.2748 + 9594TIP3 OH250800 6.842 3.330 7.378 -0.0879 -0.5607 -0.2710 + 9594TIP3 H150801 6.851 3.312 7.471 -1.6545 -0.6016 -0.0999 + 9594TIP3 H250802 6.877 3.418 7.366 -2.0646 0.4336 0.8206 + 9595TIP3 OH250803 4.555 0.740 2.704 -0.2221 -0.2807 -0.8997 + 9595TIP3 H150804 4.547 0.651 2.671 -1.2832 -1.4326 2.0853 + 9595TIP3 H250805 4.631 0.737 2.762 -0.4905 0.6303 -0.4783 + 9596TIP3 OH250806 0.181 3.537 0.852 0.3891 -0.1432 0.0422 + 9596TIP3 H150807 0.222 3.527 0.938 1.4423 0.0121 -0.4149 + 9596TIP3 H250808 0.186 3.450 0.813 -1.8951 -0.7039 0.8692 + 9597TIP3 OH250809 5.855 6.654 1.837 0.1334 -0.1375 0.5422 + 9597TIP3 H150810 5.914 6.670 1.763 0.3610 0.9336 0.9307 + 9597TIP3 H250811 5.825 6.564 1.825 0.6427 -0.1835 -0.5124 + 9598TIP3 OH250812 5.376 5.245 0.232 -0.2097 -0.1117 0.3272 + 9598TIP3 H150813 5.354 5.331 0.268 0.6864 0.7163 -1.0088 + 9598TIP3 H250814 5.292 5.208 0.205 -0.4385 1.0660 -0.6143 + 9599TIP3 OH250815 5.590 7.176 9.387 -0.6561 -0.0850 -0.7785 + 9599TIP3 H150816 5.542 7.229 9.323 0.6137 2.1499 0.0095 + 9599TIP3 H250817 5.547 7.194 9.470 -0.7085 -0.9476 -0.6166 + 9600TIP3 OH250818 2.664 5.653 7.210 -0.1958 -0.2800 -0.0444 + 9600TIP3 H150819 2.660 5.700 7.126 -0.2819 -0.7049 -0.2781 + 9600TIP3 H250820 2.577 5.613 7.219 0.5516 -2.1535 -0.8606 + 9601TIP3 OH250821 7.371 3.783 1.134 -0.5345 -0.0979 0.7041 + 9601TIP3 H150822 7.385 3.742 1.049 -1.9221 -1.2683 1.0171 + 9601TIP3 H250823 7.392 3.715 1.198 0.8210 0.8674 1.3506 + 9602TIP3 OH250824 4.535 2.291 0.527 0.1522 -0.1218 -0.1417 + 9602TIP3 H150825 4.444 2.266 0.541 0.3346 -0.6331 0.1739 + 9602TIP3 H250826 4.581 2.260 0.606 0.4949 0.6717 -0.0127 + 9603TIP3 OH250827 1.349 0.137 2.949 -0.5864 -0.2073 -0.0785 + 9603TIP3 H150828 1.340 0.064 3.010 0.9986 -1.2102 -0.9942 + 9603TIP3 H250829 1.442 0.139 2.926 -1.0756 0.2644 -2.2904 + 9604TIP3 OH250830 5.587 7.486 0.338 0.2984 -0.3243 -0.1482 + 9604TIP3 H150831 5.639 7.566 0.349 -1.7800 0.8874 1.9138 + 9604TIP3 H250832 5.581 7.474 0.244 1.6728 1.2660 -0.4982 + 9605TIP3 OH250833 5.377 7.157 2.719 0.2673 0.0088 0.3878 + 9605TIP3 H150834 5.469 7.134 2.723 0.1331 -0.7203 -0.5471 + 9605TIP3 H250835 5.331 7.076 2.743 -0.1330 0.5028 1.3555 + 9606TIP3 OH250836 7.477 4.056 0.476 0.5767 0.0693 -0.2005 + 9606TIP3 H150837 7.416 4.023 0.542 -0.3990 1.9810 -0.0634 + 9606TIP3 H250838 7.424 4.065 0.397 1.2339 -0.2857 -0.6922 + 9607TIP3 OH250839 6.088 6.337 8.865 -0.1032 0.2238 -0.0152 + 9607TIP3 H150840 6.070 6.400 8.795 0.2804 1.6999 1.1715 + 9607TIP3 H250841 6.183 6.337 8.873 -0.1971 1.1174 1.3926 + 9608TIP3 OH250842 4.383 3.434 0.541 0.5963 -0.3911 0.3383 + 9608TIP3 H150843 4.323 3.462 0.472 -0.1749 -0.0727 1.1223 + 9608TIP3 H250844 4.404 3.343 0.519 0.0073 -0.4329 -0.0758 + 9609TIP3 OH250845 5.425 4.370 0.227 -0.3474 0.1031 0.2531 + 9609TIP3 H150846 5.347 4.371 0.172 -1.9932 -3.9078 2.1322 + 9609TIP3 H250847 5.395 4.400 0.312 1.4594 3.1842 -0.0265 + 9610TIP3 OH250848 1.421 4.027 1.886 -0.5674 -0.2191 -0.1063 + 9610TIP3 H150849 1.406 4.032 1.981 1.4797 0.1364 0.2309 + 9610TIP3 H250850 1.516 4.023 1.876 -0.7676 -1.1600 -2.1282 + 9611TIP3 OH250851 4.981 0.012 9.008 -0.6274 0.2690 -0.1374 + 9611TIP3 H150852 5.061 -0.024 8.968 -1.4155 -2.3719 0.4812 + 9611TIP3 H250853 4.983 -0.020 9.098 -1.7520 1.3066 0.2853 + 9612TIP3 OH250854 0.096 0.176 7.193 -0.0409 0.0689 -0.0694 + 9612TIP3 H150855 0.075 0.186 7.286 0.7514 2.3708 -0.0588 + 9612TIP3 H250856 0.025 0.220 7.147 1.5633 2.7135 -0.2718 + 9613TIP3 OH250857 6.441 3.432 9.961 -1.0178 -0.5505 -0.2148 + 9613TIP3 H150858 6.508 3.500 9.957 -0.7777 -0.8546 -2.2097 + 9613TIP3 H250859 6.366 3.470 9.914 -0.1586 -2.3471 -3.3221 + 9614TIP3 OH250860 3.006 2.994 7.139 -0.0183 0.1304 -0.0187 + 9614TIP3 H150861 3.005 3.088 7.120 1.8554 0.1328 -0.2585 + 9614TIP3 H250862 3.060 2.956 7.070 -1.1771 -1.2261 -0.2220 + 9615TIP3 OH250863 7.491 3.071 8.744 0.0920 0.4188 0.1537 + 9615TIP3 H150864 7.431 3.047 8.673 0.7437 1.1297 -0.6437 + 9615TIP3 H250865 7.516 2.987 8.783 -2.4605 0.1404 1.4077 + 9616TIP3 OH250866 5.421 7.045 7.718 0.0781 0.1279 -0.2243 + 9616TIP3 H150867 5.381 7.103 7.783 -0.1056 0.2339 -0.4267 + 9616TIP3 H250868 5.470 7.104 7.661 -0.4509 0.1398 -0.6809 + 9617TIP3 OH250869 3.727 6.992 0.425 -0.0534 0.3201 0.1943 + 9617TIP3 H150870 3.788 7.056 0.463 1.9801 -0.3860 -1.6727 + 9617TIP3 H250871 3.769 6.908 0.439 0.5734 -0.0284 -2.9683 + 9618TIP3 OH250872 3.132 1.839 9.642 -0.3295 -0.0807 -0.0836 + 9618TIP3 H150873 3.165 1.773 9.703 0.2095 1.0542 0.8808 + 9618TIP3 H250874 3.047 1.805 9.614 -0.9449 -0.2874 1.8977 + 9619TIP3 OH250875 1.375 6.985 2.615 0.4781 -0.0113 0.1142 + 9619TIP3 H150876 1.294 7.009 2.659 -0.0606 -1.1614 -0.2345 + 9619TIP3 H250877 1.366 6.892 2.595 1.4840 0.0634 -0.7924 + 9620TIP3 OH250878 6.171 0.137 9.912 -0.1108 -0.4259 -0.4309 + 9620TIP3 H150879 6.265 0.156 9.922 0.0385 -1.2538 -0.1982 + 9620TIP3 H250880 6.162 0.110 9.821 0.0553 -1.2978 -0.1953 + 9621TIP3 OH250881 0.359 1.626 1.635 -0.3952 -0.2158 0.5612 + 9621TIP3 H150882 0.344 1.638 1.541 -1.0438 0.7369 0.7709 + 9621TIP3 H250883 0.324 1.539 1.654 0.1069 -0.5815 -0.1467 + 9622TIP3 OH250884 6.007 0.339 7.644 -0.1862 0.0879 -0.2495 + 9622TIP3 H150885 5.979 0.326 7.553 -0.2962 -1.3068 -0.0405 + 9622TIP3 H250886 5.958 0.273 7.693 -1.0312 1.5964 1.0218 + 9623TIP3 OH250887 5.726 0.910 8.808 0.5722 -0.2246 -0.0478 + 9623TIP3 H150888 5.672 0.918 8.887 -0.6702 0.4511 -0.9429 + 9623TIP3 H250889 5.814 0.895 8.841 0.0405 -0.1506 1.4720 + 9624TIP3 OH250890 5.478 3.570 7.208 -0.0059 0.0926 -0.1699 + 9624TIP3 H150891 5.448 3.659 7.224 1.8574 0.4729 1.6614 + 9624TIP3 H250892 5.437 3.545 7.125 -2.9058 1.5427 0.6657 + 9625TIP3 OH250893 7.002 5.541 0.577 -0.2180 0.2970 0.6678 + 9625TIP3 H150894 6.936 5.493 0.528 0.3852 -2.2792 2.2002 + 9625TIP3 H250895 7.078 5.544 0.519 -0.0143 -1.3569 0.8143 + 9626TIP3 OH250896 0.005 4.906 7.541 0.6890 -0.0366 -0.4186 + 9626TIP3 H150897 -0.084 4.870 7.543 0.8212 -0.4066 -1.0885 + 9626TIP3 H250898 -0.006 4.996 7.508 0.2966 0.7785 1.7528 + 9627TIP3 OH250899 6.890 0.298 9.166 -0.0384 -0.5738 -0.5765 + 9627TIP3 H150900 6.936 0.381 9.171 -0.9219 -0.0502 -0.7910 + 9627TIP3 H250901 6.841 0.293 9.248 1.4085 -1.7615 0.2556 + 9628TIP3 OH250902 4.860 6.560 0.430 0.7576 -0.0711 0.0319 + 9628TIP3 H150903 4.888 6.652 0.429 -0.4838 0.3216 0.0996 + 9628TIP3 H250904 4.873 6.530 0.340 -0.2206 0.6148 -0.3528 + 9629TIP3 OH250905 1.469 6.956 0.611 -0.0187 -0.2364 0.3156 + 9629TIP3 H150906 1.446 6.898 0.684 0.3209 0.5601 1.0730 + 9629TIP3 H250907 1.489 6.896 0.539 -2.3784 -1.0126 0.2185 + 9630TIP3 OH250908 3.476 4.646 1.956 -0.3806 0.1836 -0.4109 + 9630TIP3 H150909 3.393 4.628 1.999 -0.4871 0.1849 -0.6168 + 9630TIP3 H250910 3.538 4.659 2.028 -0.7416 1.0879 -0.2552 + 9631TIP3 OH250911 7.118 0.323 9.561 0.0542 -0.0216 -0.2177 + 9631TIP3 H150912 7.129 0.232 9.533 -0.6557 -0.1961 0.0429 + 9631TIP3 H250913 7.035 0.351 9.522 1.0453 1.0535 -1.6443 + 9632TIP3 OH250914 3.133 1.539 1.852 0.0159 0.3089 -0.5486 + 9632TIP3 H150915 3.051 1.494 1.835 0.1362 -0.5998 1.0602 + 9632TIP3 H250916 3.189 1.472 1.891 1.0835 1.2369 -0.4357 + 9633TIP3 OH250917 2.404 1.312 0.038 -0.1960 -0.1207 0.4586 + 9633TIP3 H150918 2.385 1.401 0.066 -0.4199 0.0275 -0.1561 + 9633TIP3 H250919 2.342 1.295 -0.033 0.5650 -0.3740 -0.1578 + 9634TIP3 OH250920 7.078 5.827 7.621 0.2328 -0.1455 0.3803 + 9634TIP3 H150921 7.098 5.891 7.552 0.4531 1.0673 1.5280 + 9634TIP3 H250922 7.018 5.873 7.680 -1.6390 -1.8731 -0.0772 + 9635TIP3 OH250923 0.758 1.123 0.562 0.2141 0.2907 -0.1793 + 9635TIP3 H150924 0.713 1.188 0.617 -0.7454 -1.4898 1.2574 + 9635TIP3 H250925 0.819 1.080 0.621 0.6549 -0.2984 -1.0459 + 9636TIP3 OH250926 3.360 2.683 7.722 -0.0580 -0.4825 0.4780 + 9636TIP3 H150927 3.313 2.759 7.688 -0.6022 -0.9414 0.1989 + 9636TIP3 H250928 3.433 2.671 7.660 1.3798 1.1635 1.7523 + 9637TIP3 OH250929 0.413 5.210 7.944 0.0800 -0.2833 -0.3945 + 9637TIP3 H150930 0.434 5.151 7.871 0.1660 0.7417 -1.2246 + 9637TIP3 H250931 0.390 5.293 7.902 -1.4774 -0.1257 0.6749 + 9638TIP3 OH250932 0.687 0.190 1.143 -0.1301 -0.0987 -0.4323 + 9638TIP3 H150933 0.714 0.102 1.117 2.3062 0.3686 0.2716 + 9638TIP3 H250934 0.732 0.248 1.082 0.7708 0.7548 0.9926 + 9639TIP3 OH250935 2.045 1.877 9.399 -0.2306 -0.1879 0.3872 + 9639TIP3 H150936 1.994 1.936 9.455 0.6454 0.9475 0.0221 + 9639TIP3 H250937 1.990 1.865 9.322 -1.0664 -1.0645 1.0990 + 9640TIP3 OH250938 4.294 3.501 1.115 -0.1805 0.2139 -0.1346 + 9640TIP3 H150939 4.385 3.511 1.144 -0.2823 -0.9045 0.6443 + 9640TIP3 H250940 4.299 3.504 1.020 0.5416 1.1220 -0.0912 + 9641TIP3 OH250941 3.942 4.206 7.483 0.3786 0.1016 -0.1203 + 9641TIP3 H150942 3.950 4.301 7.480 -0.3149 0.2012 0.7580 + 9641TIP3 H250943 3.927 4.180 7.392 0.6379 0.8249 -0.3742 + 9642TIP3 OH250944 5.399 6.712 8.406 -0.2055 -0.0058 0.3509 + 9642TIP3 H150945 5.462 6.719 8.477 0.2737 2.0339 -0.2124 + 9642TIP3 H250946 5.314 6.707 8.450 0.1835 -0.6977 1.0681 + 9643TIP3 OH250947 6.349 4.528 1.772 -0.4962 0.0275 0.3471 + 9643TIP3 H150948 6.444 4.541 1.775 0.2793 -3.5877 -2.0642 + 9643TIP3 H250949 6.317 4.593 1.710 0.7346 0.1073 -0.2342 + 9644TIP3 OH250950 3.896 1.564 8.428 -0.3777 0.2371 -0.5153 + 9644TIP3 H150951 3.852 1.646 8.452 0.9859 0.8721 -0.0507 + 9644TIP3 H250952 3.896 1.564 8.332 -0.9211 0.4831 -0.5190 + 9645TIP3 OH250953 2.628 3.672 8.669 -0.0101 -0.2996 0.2806 + 9645TIP3 H150954 2.603 3.695 8.759 -1.3711 -1.6076 0.2929 + 9645TIP3 H250955 2.633 3.576 8.671 -0.9858 -0.3991 -1.2585 + 9646TIP3 OH250956 3.196 5.060 3.041 0.6950 -0.3804 -0.4124 + 9646TIP3 H150957 3.277 5.012 3.023 -0.3343 -2.7734 0.8573 + 9646TIP3 H250958 3.133 4.992 3.065 -0.8144 1.6310 1.7462 + 9647TIP3 OH250959 1.351 3.774 1.842 0.0687 -0.1036 0.1178 + 9647TIP3 H150960 1.303 3.765 1.924 -0.3993 2.4349 0.2057 + 9647TIP3 H250961 1.410 3.849 1.856 1.3402 -0.7885 -1.2580 + 9648TIP3 OH250962 3.629 0.979 7.816 -0.2032 0.4765 -0.1591 + 9648TIP3 H150963 3.541 0.985 7.853 -0.6933 1.7783 -1.4511 + 9648TIP3 H250964 3.618 1.002 7.724 1.5770 1.3275 -0.1979 + 9649TIP3 OH250965 6.623 7.456 2.395 0.1205 0.8716 -0.1774 + 9649TIP3 H150966 6.613 7.363 2.377 -3.1455 0.7074 1.7346 + 9649TIP3 H250967 6.687 7.461 2.465 0.7826 0.1332 -0.7212 + 9650TIP3 OH250968 7.114 4.042 9.964 0.2868 -0.5495 -0.8426 + 9650TIP3 H150969 7.132 4.135 9.951 1.7364 -1.0073 -2.6368 + 9650TIP3 H250970 7.148 4.022 10.051 1.3528 0.2943 -1.0492 + 9651TIP3 OH250971 2.302 6.573 0.779 0.0366 0.3953 -0.3517 + 9651TIP3 H150972 2.270 6.663 0.785 1.2485 0.9209 -1.3540 + 9651TIP3 H250973 2.365 6.564 0.850 -0.2113 0.2812 -0.1458 + 9652TIP3 OH250974 6.478 5.062 0.663 0.6950 -0.6964 -0.7139 + 9652TIP3 H150975 6.447 5.036 0.576 -1.7419 -0.1510 -0.0782 + 9652TIP3 H250976 6.417 5.130 0.691 1.0353 -1.2775 1.6759 + 9653TIP3 OH250977 7.357 2.447 0.834 -0.5767 0.3572 0.1803 + 9653TIP3 H150978 7.398 2.473 0.917 -0.2661 -1.9580 0.8126 + 9653TIP3 H250979 7.266 2.428 0.856 -1.1092 1.8553 -0.5065 + 9654TIP3 OH250980 0.179 3.828 0.178 0.1955 -0.4286 -0.4340 + 9654TIP3 H150981 0.249 3.768 0.203 1.1455 0.7033 -0.3255 + 9654TIP3 H250982 0.169 3.815 0.084 -0.9488 -2.1226 -0.1371 + 9655TIP3 OH250983 5.554 0.850 9.011 -0.5523 0.1869 0.3261 + 9655TIP3 H150984 5.585 0.808 9.091 -0.6400 -0.7438 -0.1165 + 9655TIP3 H250985 5.501 0.924 9.041 3.6891 3.2385 1.1716 + 9656TIP3 OH250986 3.634 1.618 9.547 0.3703 -0.0494 0.0686 + 9656TIP3 H150987 3.586 1.700 9.557 -1.3793 -0.8400 -1.3726 + 9656TIP3 H250988 3.626 1.597 9.454 0.3013 -2.1536 0.5126 + 9657TIP3 OH250989 7.228 3.311 8.882 -0.8022 0.0735 -0.1114 + 9657TIP3 H150990 7.165 3.254 8.838 -1.6225 0.4379 0.5695 + 9657TIP3 H250991 7.257 3.260 8.959 -0.6111 0.0920 -0.1697 + 9658TIP3 OH250992 6.008 5.280 0.816 0.4546 -0.1662 -0.3016 + 9658TIP3 H150993 5.947 5.223 0.768 1.0373 -0.1657 -1.0660 + 9658TIP3 H250994 5.998 5.365 0.773 0.4051 0.0317 0.1043 + 9659TIP3 OH250995 2.205 4.292 7.586 0.0658 -0.0023 -0.1670 + 9659TIP3 H150996 2.200 4.326 7.496 1.1724 3.8297 1.0463 + 9659TIP3 H250997 2.297 4.303 7.610 0.0660 -2.2172 1.0956 + 9660TIP3 OH250998 0.486 3.386 7.676 -0.3558 -0.0852 -0.2348 + 9660TIP3 H150999 0.421 3.352 7.615 0.7954 -3.0313 0.0187 + 9660TIP3 H251000 0.435 3.420 7.750 -1.6580 -1.1741 -0.6005 + 9661TIP3 OH251001 2.009 0.776 1.630 0.5663 0.8449 0.1887 + 9661TIP3 H151002 1.998 0.836 1.704 -0.8730 1.5537 -0.5442 + 9661TIP3 H251003 1.920 0.761 1.598 1.1135 0.2430 -1.1445 + 9662TIP3 OH251004 2.984 3.289 1.773 0.3576 -0.5604 0.0300 + 9662TIP3 H151005 2.927 3.292 1.850 0.3950 2.1365 0.0455 + 9662TIP3 H251006 3.045 3.362 1.785 1.3713 -1.0294 -1.8123 + 9663TIP3 OH251007 2.305 0.049 9.146 -0.2350 0.5492 0.3921 + 9663TIP3 H151008 2.306 0.040 9.051 1.2476 0.9896 0.3370 + 9663TIP3 H251009 2.394 0.025 9.173 -0.8253 -0.2315 1.7387 + 9664TIP3 OH251010 4.855 4.641 2.146 0.0402 -0.7950 -0.0626 + 9664TIP3 H151011 4.783 4.588 2.180 -0.5997 -2.0736 -3.0664 + 9664TIP3 H251012 4.817 4.728 2.135 -0.9062 -1.3046 -1.0162 + 9665TIP3 OH251013 6.380 4.441 0.677 -0.1091 -1.0060 0.1859 + 9665TIP3 H151014 6.471 4.464 0.661 -0.0253 0.0728 1.9832 + 9665TIP3 H251015 6.383 4.350 0.707 0.2309 -1.3343 -0.7979 + 9666TIP3 OH251016 1.306 2.468 9.697 0.3255 -0.0880 -0.4358 + 9666TIP3 H151017 1.250 2.499 9.626 -0.3603 -0.4402 -0.0675 + 9666TIP3 H251018 1.300 2.536 9.764 0.7258 0.1002 -0.5901 + 9667TIP3 OH251019 4.751 4.397 9.037 -0.0830 -0.0024 -0.2166 + 9667TIP3 H151020 4.801 4.470 9.001 1.2568 -0.6657 0.2155 + 9667TIP3 H251021 4.707 4.434 9.114 0.0477 0.5017 -0.3797 + 9668TIP3 OH251022 1.570 0.441 9.874 -0.1077 0.0002 -0.1362 + 9668TIP3 H151023 1.533 0.367 9.922 -0.9580 0.9902 0.7849 + 9668TIP3 H251024 1.566 0.514 9.935 -0.9339 1.2387 -1.5938 + 9669TIP3 OH251025 6.909 2.213 2.104 -0.0930 0.6970 -0.2098 + 9669TIP3 H151026 6.959 2.265 2.167 0.5805 -1.2912 0.9939 + 9669TIP3 H251027 6.840 2.173 2.157 1.1329 -1.8860 -0.4124 + 9670TIP3 OH251028 3.519 2.704 7.490 0.5728 -0.1002 -0.1647 + 9670TIP3 H151029 3.486 2.749 7.412 1.1162 -0.9021 -0.8758 + 9670TIP3 H251030 3.577 2.636 7.456 1.1232 -0.2215 0.9604 + 9671TIP3 OH251031 4.128 7.493 1.610 0.0320 -0.2466 -0.5526 + 9671TIP3 H151032 4.091 7.563 1.665 -1.5347 -1.9426 0.6971 + 9671TIP3 H251033 4.217 7.521 1.592 -0.3289 1.7421 0.4955 + 9672TIP3 OH251034 3.674 3.236 1.585 0.6714 0.7255 0.0477 + 9672TIP3 H151035 3.693 3.249 1.492 2.0381 -1.4588 -0.0542 + 9672TIP3 H251036 3.583 3.208 1.587 -0.1383 3.0877 -0.3364 + 9673TIP3 OH251037 7.348 2.293 9.460 0.5386 0.3381 0.1365 + 9673TIP3 H151038 7.359 2.274 9.367 -0.4715 -1.2317 0.2916 + 9673TIP3 H251039 7.421 2.248 9.502 0.5035 0.3087 0.1667 + 9674TIP3 OH251040 5.869 7.220 7.494 0.2131 -0.2718 0.2064 + 9674TIP3 H151041 5.793 7.164 7.476 -1.5070 2.0206 -0.1898 + 9674TIP3 H251042 5.853 7.298 7.441 1.8380 1.1396 1.6956 + 9675TIP3 OH251043 1.579 5.222 1.730 0.3758 -0.2550 0.1938 + 9675TIP3 H151044 1.597 5.132 1.758 -2.3392 -0.9865 -0.2018 + 9675TIP3 H251045 1.550 5.266 1.809 0.0776 -0.2057 0.0583 + 9676TIP3 OH251046 6.972 0.624 0.047 0.5469 -0.2653 -0.0116 + 9676TIP3 H151047 6.970 0.700 0.105 -0.1888 -0.8964 0.8113 + 9676TIP3 H251048 6.880 0.607 0.026 0.7554 -0.5124 -0.7440 + 9677TIP3 OH251049 1.731 6.613 7.879 0.3310 -0.4114 -0.6300 + 9677TIP3 H151050 1.741 6.537 7.936 -0.8734 -0.4351 -0.4323 + 9677TIP3 H251051 1.795 6.676 7.912 0.9200 -1.1005 -0.4149 + 9678TIP3 OH251052 0.745 2.807 9.980 -0.4679 -0.3905 0.6817 + 9678TIP3 H151053 0.751 2.771 10.069 -1.9478 2.7229 2.2044 + 9678TIP3 H251054 0.659 2.780 9.949 -0.7632 0.1608 1.0128 + 9679TIP3 OH251055 6.516 6.971 2.459 -0.4853 0.1255 0.1726 + 9679TIP3 H151056 6.578 6.905 2.427 -0.1666 -0.9449 2.7470 + 9679TIP3 H251057 6.535 7.049 2.406 0.8243 -1.1186 -1.2978 + 9680TIP3 OH251058 1.832 3.197 0.500 -0.6933 -0.2494 -0.3996 + 9680TIP3 H151059 1.838 3.180 0.594 -0.3021 -0.5869 -0.4836 + 9680TIP3 H251060 1.788 3.120 0.464 1.7632 -1.5642 -0.8869 + 9681TIP3 OH251061 2.291 1.220 8.332 0.5228 -0.6985 0.4635 + 9681TIP3 H151062 2.291 1.316 8.343 -1.5638 -0.6815 0.7157 + 9681TIP3 H251063 2.270 1.207 8.240 -0.2444 -0.9019 0.6606 + 9682TIP3 OH251064 5.908 7.309 1.077 -0.1034 -0.1096 0.0777 + 9682TIP3 H151065 5.989 7.286 1.122 -0.1630 0.8578 0.7085 + 9682TIP3 H251066 5.844 7.246 1.110 0.4841 -1.2379 -0.8389 + 9683TIP3 OH251067 7.006 1.689 7.906 0.2613 -0.0298 0.0080 + 9683TIP3 H151068 6.993 1.713 7.814 -1.9040 1.7102 0.6725 + 9683TIP3 H251069 7.045 1.766 7.946 0.4256 -0.4677 0.7159 + 9684TIP3 OH251070 5.810 7.486 7.396 -0.0598 -0.8493 -0.2557 + 9684TIP3 H151071 5.766 7.465 7.479 -2.6172 -0.1831 -1.3381 + 9684TIP3 H251072 5.889 7.533 7.422 0.3834 -2.5716 1.8396 + 9685TIP3 OH251073 3.885 4.450 1.276 -0.0277 0.2318 0.4994 + 9685TIP3 H151074 3.835 4.451 1.358 -0.0075 -0.5347 0.5249 + 9685TIP3 H251075 3.872 4.537 1.239 -3.4554 -0.6560 -0.7507 + 9686TIP3 OH251076 7.072 6.993 6.829 -0.4381 0.0565 0.2529 + 9686TIP3 H151077 7.053 7.025 6.918 -1.0037 -0.1093 0.2006 + 9686TIP3 H251078 7.023 6.911 6.823 1.1016 -0.9124 0.4325 + 9687TIP3 OH251079 2.350 7.535 2.081 0.0072 0.0656 -0.8082 + 9687TIP3 H151080 2.294 7.612 2.079 0.8142 0.7764 1.0782 + 9687TIP3 H251081 2.355 7.506 1.990 -2.3850 0.6950 -1.2083 + 9688TIP3 OH251082 1.396 0.393 1.751 -0.0366 -0.2950 -0.1866 + 9688TIP3 H151083 1.337 0.464 1.777 1.7250 1.6423 -1.2079 + 9688TIP3 H251084 1.362 0.315 1.796 -1.4647 1.3685 1.7633 + 9689TIP3 OH251085 6.875 1.716 2.484 0.0578 -0.5139 0.9560 + 9689TIP3 H151086 6.860 1.753 2.397 -0.9129 -2.5726 0.1689 + 9689TIP3 H251087 6.939 1.774 2.524 -0.3704 1.1860 -0.6632 + 9690TIP3 OH251088 3.146 5.356 7.909 -0.2063 0.3177 0.8786 + 9690TIP3 H151089 3.109 5.293 7.971 0.8819 -1.5375 -0.2938 + 9690TIP3 H251090 3.205 5.305 7.854 -1.4088 1.8020 -1.9745 + 9691TIP3 OH251091 3.944 6.275 2.421 -0.1683 -0.1457 0.2865 + 9691TIP3 H151092 3.852 6.280 2.395 0.1486 2.6987 -0.5617 + 9691TIP3 H251093 3.946 6.304 2.512 0.0679 1.9134 -0.3318 + 9692TIP3 OH251094 1.611 0.862 9.722 -0.1875 0.5766 -0.6282 + 9692TIP3 H151095 1.666 0.890 9.649 1.4461 0.1260 0.3567 + 9692TIP3 H251096 1.596 0.942 9.772 1.6546 0.3536 0.3796 + 9693TIP3 OH251097 7.381 3.663 9.839 0.3379 0.4986 -0.2127 + 9693TIP3 H151098 7.372 3.626 9.751 0.7981 1.1200 -0.5347 + 9693TIP3 H251099 7.361 3.591 9.898 0.6147 -0.0901 -0.8215 + 9694TIP3 OH251100 1.127 3.070 2.529 0.3238 -0.4551 -0.9426 + 9694TIP3 H151101 1.034 3.056 2.549 0.6563 0.3941 1.5535 + 9694TIP3 H251102 1.171 2.993 2.567 0.7997 0.1153 -0.3130 + 9695TIP3 OH251103 2.469 4.415 2.147 0.2308 -0.1297 0.3224 + 9695TIP3 H151104 2.404 4.481 2.124 -1.6286 -2.8095 -2.8904 + 9695TIP3 H251105 2.430 4.366 2.220 0.7440 0.9850 1.3825 + 9696TIP3 OH251106 7.512 2.764 9.655 -0.4299 -0.1442 0.1607 + 9696TIP3 H151107 7.420 2.784 9.670 -0.8834 -2.2469 0.4766 + 9696TIP3 H251108 7.514 2.670 9.636 1.5954 -0.0495 -0.3904 + 9697TIP3 OH251109 5.807 1.431 9.925 -0.4967 0.2716 -0.1149 + 9697TIP3 H151110 5.795 1.342 9.891 -0.1919 -0.2799 1.1530 + 9697TIP3 H251111 5.822 1.485 9.847 -1.1441 -0.6997 -0.9452 + 9698TIP3 OH251112 5.339 4.131 1.529 -0.4768 0.9012 -0.7831 + 9698TIP3 H151113 5.362 4.052 1.480 -1.8532 0.7106 -1.1727 + 9698TIP3 H251114 5.245 4.142 1.514 -0.7928 1.2782 1.1950 + 9699TIP3 OH251115 6.226 7.582 2.481 -0.0394 0.4879 -0.6212 + 9699TIP3 H151116 6.271 7.568 2.564 -2.3905 1.3193 0.9023 + 9699TIP3 H251117 6.161 7.650 2.500 -1.4081 -0.0868 -2.8410 + 9700TIP3 OH251118 3.892 6.366 9.533 -0.8131 0.1568 -0.6745 + 9700TIP3 H151119 3.820 6.353 9.595 0.4203 0.0360 0.8103 + 9700TIP3 H251120 3.891 6.460 9.514 -0.8506 0.3012 0.0151 + 9701TIP3 OH251121 1.043 5.642 1.074 -0.8402 0.6196 -0.6856 + 9701TIP3 H151122 1.106 5.692 1.021 1.9747 1.0723 2.7272 + 9701TIP3 H251123 1.053 5.552 1.045 -0.3341 1.0115 -1.7714 + 9702TIP3 OH251124 1.707 5.315 9.658 -0.2051 -0.1656 -0.5462 + 9702TIP3 H151125 1.611 5.315 9.663 -0.1593 -1.4231 1.6465 + 9702TIP3 H251126 1.733 5.402 9.688 -0.6385 0.0919 -0.9018 + 9703TIP3 OH251127 4.638 0.738 1.341 -0.2376 0.0908 -0.1495 + 9703TIP3 H151128 4.556 0.766 1.301 -0.3354 -0.2467 -0.1889 + 9703TIP3 H251129 4.613 0.710 1.429 -0.1631 0.0083 -0.1539 + 9704TIP3 OH251130 7.128 4.998 1.864 0.0695 0.5484 0.7478 + 9704TIP3 H151131 7.035 5.005 1.888 0.0430 -1.2036 1.3046 + 9704TIP3 H251132 7.127 4.993 1.768 -0.2629 2.0874 0.6449 + 9705TIP3 OH251133 7.325 4.834 7.536 0.3924 -0.4571 0.3684 + 9705TIP3 H151134 7.277 4.916 7.520 -0.5412 -0.9515 0.5834 + 9705TIP3 H251135 7.334 4.794 7.450 -3.7105 -2.6065 0.6798 + 9706TIP3 OH251136 5.636 6.331 8.248 0.0762 0.5627 -0.6542 + 9706TIP3 H151137 5.623 6.243 8.284 -2.8420 1.3357 0.4290 + 9706TIP3 H251138 5.559 6.346 8.194 0.9728 2.1401 -1.5484 + 9707TIP3 OH251139 1.801 4.547 8.895 0.0054 -0.1177 -0.2601 + 9707TIP3 H151140 1.860 4.567 8.967 -0.7190 -1.7753 0.8715 + 9707TIP3 H251141 1.817 4.455 8.876 -1.2444 -0.2376 -0.8400 + 9708TIP3 OH251142 7.075 1.458 9.852 0.7511 -0.1496 -0.0276 + 9708TIP3 H151143 7.161 1.417 9.840 0.5661 -0.3977 -0.5236 + 9708TIP3 H251144 7.013 1.386 9.846 0.6128 -0.3422 2.4950 + 9709TIP3 OH251145 1.535 7.462 0.611 -0.0338 0.3806 0.8452 + 9709TIP3 H151146 1.529 7.377 0.654 -0.6778 0.6852 1.3703 + 9709TIP3 H251147 1.447 7.477 0.576 0.2183 0.5934 0.2849 + 9710TIP3 OH251148 0.409 1.273 9.246 0.1046 -0.0318 -0.5323 + 9710TIP3 H151149 0.347 1.346 9.244 -1.7840 -1.5794 -1.9113 + 9710TIP3 H251150 0.430 1.256 9.155 -1.2701 -2.5859 -0.4583 + 9711TIP3 OH251151 3.541 5.383 8.975 -0.0945 -0.5904 -0.3871 + 9711TIP3 H151152 3.490 5.308 9.005 0.5835 -1.2170 -0.7551 + 9711TIP3 H251153 3.520 5.391 8.882 -1.5914 0.8574 0.0415 + 9712TIP3 OH251154 5.398 1.753 1.394 0.1287 0.4838 0.5479 + 9712TIP3 H151155 5.347 1.761 1.313 -0.7458 -0.3817 0.9987 + 9712TIP3 H251156 5.403 1.843 1.427 -0.2885 0.7128 0.0110 + 9713TIP3 OH251157 5.081 2.321 1.309 0.0646 0.5209 -0.1989 + 9713TIP3 H151158 5.129 2.388 1.357 0.3884 -0.3373 0.7194 + 9713TIP3 H251159 5.070 2.357 1.221 -0.0546 1.8992 0.3600 + 9714TIP3 OH251160 7.159 0.713 8.202 0.2495 0.1209 0.7677 + 9714TIP3 H151161 7.173 0.717 8.297 -2.5823 2.4699 1.2303 + 9714TIP3 H251162 7.171 0.803 8.173 0.2579 -0.4156 -0.9984 + 9715TIP3 OH251163 7.481 2.158 1.152 0.3739 -0.9311 0.1287 + 9715TIP3 H151164 7.392 2.124 1.146 0.3252 -0.6957 -0.5260 + 9715TIP3 H251165 7.536 2.087 1.119 0.2696 -0.3857 -1.2641 + 9716TIP3 OH251166 5.181 5.156 8.246 -0.5175 -0.6113 0.1570 + 9716TIP3 H151167 5.106 5.098 8.230 -0.7794 0.4507 -3.6615 + 9716TIP3 H251168 5.168 5.228 8.184 1.7175 1.6443 2.0893 + 9717TIP3 OH251169 5.147 5.787 9.439 -1.0500 -0.3086 0.0588 + 9717TIP3 H151170 5.174 5.707 9.484 -0.6348 -0.0614 0.2551 + 9717TIP3 H251171 5.126 5.848 9.510 3.5997 1.5533 0.2407 + 9718TIP3 OH251172 4.507 0.300 9.532 0.2251 -0.4014 0.3896 + 9718TIP3 H151173 4.438 0.366 9.537 1.2955 0.8312 -0.5332 + 9718TIP3 H251174 4.484 0.237 9.600 -1.6305 0.1321 0.3154 + 9719TIP3 OH251175 0.839 3.340 0.044 -0.3715 -0.6424 0.7389 + 9719TIP3 H151176 0.853 3.382 0.129 -0.9686 0.9523 0.0977 + 9719TIP3 H251177 0.913 3.280 0.034 0.1849 -0.1856 1.9877 + 9720TIP3 OH251178 4.491 5.231 3.292 0.1095 0.0414 -0.1690 + 9720TIP3 H151179 4.487 5.326 3.286 -0.1911 0.1383 1.3501 + 9720TIP3 H251180 4.441 5.209 3.370 -0.7344 -1.4634 -1.0839 + 9721TIP3 OH251181 6.482 1.509 3.013 0.5389 -0.0929 -0.2815 + 9721TIP3 H151182 6.461 1.505 3.107 0.4450 0.5408 -0.2771 + 9721TIP3 H251183 6.498 1.417 2.989 -0.0238 -0.3330 0.2207 + 9722TIP3 OH251184 2.488 4.811 9.097 0.7198 -0.5244 -0.0700 + 9722TIP3 H151185 2.429 4.844 9.164 -1.2606 -0.3919 -1.7730 + 9722TIP3 H251186 2.560 4.873 9.094 0.0707 0.2913 0.8825 + 9723TIP3 OH251187 3.740 5.739 1.866 -0.4109 -0.8154 -0.1401 + 9723TIP3 H151188 3.814 5.799 1.874 -1.7998 1.0656 -0.7240 + 9723TIP3 H251189 3.775 5.663 1.820 0.2994 1.8824 -4.5900 + 9724TIP3 OH251190 5.953 4.593 0.374 0.1547 0.1287 0.6456 + 9724TIP3 H151191 5.977 4.636 0.457 1.3835 -0.8320 0.8115 + 9724TIP3 H251192 5.858 4.603 0.370 0.3888 3.4464 0.3238 + 9725TIP3 OH251193 2.637 2.577 7.742 -0.1222 0.0016 0.3609 + 9725TIP3 H151194 2.694 2.650 7.766 -0.1791 -0.4496 1.9814 + 9725TIP3 H251195 2.563 2.583 7.802 0.4474 -2.0520 1.3691 + 9726TIP3 OH251196 5.022 4.150 8.773 -0.2746 0.3388 0.7132 + 9726TIP3 H151197 5.104 4.133 8.819 -0.3315 -0.7418 0.4667 + 9726TIP3 H251198 4.954 4.138 8.839 -0.3462 -1.0356 0.4211 + 9727TIP3 OH251199 0.652 3.140 1.134 0.2453 -0.4065 0.3728 + 9727TIP3 H151200 0.679 3.189 1.056 -1.0850 0.5399 0.4805 + 9727TIP3 H251201 0.713 3.167 1.202 1.9004 -1.8100 -0.4875 + 9728TIP3 OH251202 5.317 0.511 0.336 -0.1177 -0.0124 -0.3807 + 9728TIP3 H151203 5.261 0.578 0.298 -1.9030 -1.1637 0.0553 + 9728TIP3 H251204 5.284 0.429 0.299 0.0332 -0.8889 1.3052 + 9729TIP3 OH251205 3.720 5.954 7.428 -0.3879 -0.1921 -0.4696 + 9729TIP3 H151206 3.724 5.867 7.388 1.0030 -0.4561 0.1899 + 9729TIP3 H251207 3.745 6.014 7.358 0.3623 -0.4965 -0.4747 + 9730TIP3 OH251208 4.261 0.386 2.632 0.0027 -0.3693 -0.3553 + 9730TIP3 H151209 4.230 0.472 2.663 -1.0088 -0.6644 -0.5202 + 9730TIP3 H251210 4.226 0.324 2.695 2.5314 -0.5313 1.0319 + 9731TIP3 OH251211 4.152 1.385 2.387 0.3379 -0.2852 0.0914 + 9731TIP3 H151212 4.111 1.308 2.348 1.3836 -0.7622 -0.0969 + 9731TIP3 H251213 4.102 1.459 2.352 -1.5073 -0.9035 1.2719 + 9732TIP3 OH251214 1.133 3.324 2.393 -0.2534 -0.2252 -0.0328 + 9732TIP3 H151215 1.163 3.256 2.453 0.2943 0.9647 1.0903 + 9732TIP3 H251216 1.068 3.373 2.443 -2.1421 -1.1052 -1.5152 + 9733TIP3 OH251217 3.207 1.171 2.689 -0.1673 0.5948 -0.0835 + 9733TIP3 H151218 3.188 1.112 2.617 -1.4456 -0.9587 1.4300 + 9733TIP3 H251219 3.126 1.222 2.699 -0.1735 0.4803 0.5035 + 9734TIP3 OH251220 0.181 4.313 7.635 -0.2949 0.4932 0.1054 + 9734TIP3 H151221 0.101 4.263 7.619 -0.8076 1.5407 -0.7391 + 9734TIP3 H251222 0.233 4.302 7.555 0.5580 -0.4465 0.7783 + 9735TIP3 OH251223 0.907 3.035 9.086 -0.1919 -0.3998 0.2144 + 9735TIP3 H151224 0.933 2.946 9.110 -0.5574 -0.5616 0.0254 + 9735TIP3 H251225 0.817 3.026 9.054 -0.7178 0.2224 1.4367 + 9736TIP3 OH251226 6.366 1.271 9.942 0.5792 -0.6637 0.2042 + 9736TIP3 H151227 6.278 1.265 9.907 -0.1483 0.7034 1.6703 + 9736TIP3 H251228 6.395 1.180 9.950 -1.0415 -1.1878 0.5155 + 9737TIP3 OH251229 6.404 2.237 8.572 -0.2882 0.3836 -0.0049 + 9737TIP3 H151230 6.453 2.264 8.495 -0.4964 1.6498 0.2714 + 9737TIP3 H251231 6.315 2.220 8.540 -0.4264 1.1072 -0.0312 + 9738TIP3 OH251232 6.149 2.136 8.196 -0.2263 0.1406 -0.0672 + 9738TIP3 H151233 6.233 2.131 8.151 -0.9587 -0.1681 -1.4492 + 9738TIP3 H251234 6.141 2.052 8.241 1.2129 1.0382 2.0251 + 9739TIP3 OH251235 3.918 1.601 7.620 -0.2468 -0.2021 -0.1264 + 9739TIP3 H151236 3.863 1.572 7.547 1.0797 -0.9977 -0.8321 + 9739TIP3 H251237 3.982 1.659 7.581 1.8550 -2.3235 -0.0562 + 9740TIP3 OH251238 6.601 1.298 7.308 -0.3551 -0.3337 0.6192 + 9740TIP3 H151239 6.541 1.308 7.235 1.0058 -0.4501 -0.5487 + 9740TIP3 H251240 6.684 1.274 7.268 0.5098 -0.0750 2.1825 + 9741TIP3 OH251241 3.866 0.200 2.503 -0.3108 0.0331 0.4868 + 9741TIP3 H151242 3.786 0.147 2.503 0.0107 -0.4778 1.5086 + 9741TIP3 H251243 3.924 0.156 2.564 0.8901 0.2184 -0.4761 + 9742TIP3 OH251244 1.927 4.941 8.304 0.5856 0.2202 0.6463 + 9742TIP3 H151245 1.946 4.972 8.216 1.9713 -2.3512 -0.0759 + 9742TIP3 H251246 1.905 5.020 8.354 -0.2520 1.7317 -1.9655 + 9743TIP3 OH251247 0.372 4.671 1.309 -0.1581 0.1745 -0.2982 + 9743TIP3 H151248 0.394 4.736 1.376 0.3724 -1.3345 1.0491 + 9743TIP3 H251249 0.431 4.691 1.237 0.1422 1.0610 0.1774 + 9744TIP3 OH251250 0.148 4.673 9.095 -0.1985 -0.2271 -0.2024 + 9744TIP3 H151251 0.225 4.617 9.100 0.4001 0.6709 1.8752 + 9744TIP3 H251252 0.122 4.672 9.003 1.6309 -1.4269 -0.7324 + 9745TIP3 OH251253 7.160 1.741 2.344 -0.0885 0.5417 -0.0763 + 9745TIP3 H151254 7.145 1.654 2.309 -1.2361 0.6338 0.1620 + 9745TIP3 H251255 7.204 1.788 2.273 -0.0732 -0.0254 -0.4494 + 9746TIP3 OH251256 1.114 5.015 9.523 -0.5981 -0.0298 0.1082 + 9746TIP3 H151257 1.148 5.068 9.450 -0.2007 0.8389 0.9024 + 9746TIP3 H251258 1.085 4.933 9.482 -0.0374 0.2942 -0.9733 + 9747TIP3 OH251259 1.994 5.718 9.367 0.1704 0.4152 0.0328 + 9747TIP3 H151260 1.991 5.729 9.272 0.3321 1.7675 0.1714 + 9747TIP3 H251261 1.972 5.626 9.380 0.1246 0.2055 -1.3117 + 9748TIP3 OH251262 1.474 6.745 0.038 0.6205 -0.2991 0.5682 + 9748TIP3 H151263 1.511 6.667 0.080 -0.0556 -0.4716 0.8538 + 9748TIP3 H251264 1.387 6.754 0.077 -0.5367 -1.1692 -1.6441 + 9749TIP3 OH251265 5.319 1.865 1.170 -0.1314 0.0200 -0.2855 + 9749TIP3 H151266 5.300 1.958 1.173 -0.3352 -0.0386 0.7098 + 9749TIP3 H251267 5.289 1.837 1.083 -0.9604 0.6930 -0.2285 + 9750TIP3 OH251268 3.532 5.832 6.783 0.1111 -0.3854 -0.1903 + 9750TIP3 H151269 3.444 5.868 6.775 -0.0156 -0.4137 0.9698 + 9750TIP3 H251270 3.521 5.749 6.828 0.5833 -1.1369 -1.4156 + 9751TIP3 OH251271 4.162 0.721 9.823 0.4437 0.4418 0.2687 + 9751TIP3 H151272 4.248 0.681 9.810 0.9760 1.2771 1.1713 + 9751TIP3 H251273 4.167 0.805 9.777 0.1380 0.5292 0.3927 + 9752TIP3 OH251274 4.310 3.443 0.080 -0.0561 0.4393 0.6735 + 9752TIP3 H151275 4.366 3.382 0.033 0.7225 0.5974 1.3878 + 9752TIP3 H251276 4.320 3.526 0.033 -1.5497 -0.0750 -0.6418 + 9753TIP3 OH251277 3.508 6.423 0.122 -0.1313 0.0874 -0.0450 + 9753TIP3 H151278 3.501 6.388 0.033 -0.4625 -0.1688 0.0791 + 9753TIP3 H251279 3.423 6.465 0.138 0.1768 0.7365 -0.1025 + 9754TIP3 OH251280 0.009 6.506 0.847 -0.0329 -0.6182 0.4294 + 9754TIP3 H151281 0.000 6.461 0.931 -0.2200 1.0868 1.3643 + 9754TIP3 H251282 -0.076 6.496 0.805 0.2764 -2.0897 0.0810 + 9755TIP3 OH251283 3.759 4.420 2.610 0.0447 0.1559 -0.2009 + 9755TIP3 H151284 3.685 4.365 2.636 -0.3903 0.4461 -0.7998 + 9755TIP3 H251285 3.753 4.498 2.665 -1.4564 1.2252 -1.7743 + 9756TIP3 OH251286 2.545 0.604 1.228 -0.4664 -0.4500 -0.4122 + 9756TIP3 H151287 2.497 0.598 1.310 -0.7102 -0.4708 -0.5544 + 9756TIP3 H251288 2.477 0.606 1.160 -0.2621 -1.3259 -0.6651 + 9757TIP3 OH251289 4.100 7.496 8.200 0.2239 0.5300 0.3158 + 9757TIP3 H151290 4.008 7.472 8.212 -0.2000 1.2538 -1.1265 + 9757TIP3 H251291 4.134 7.506 8.288 -1.2055 0.6543 0.8851 + 9758TIP3 OH251292 7.588 4.695 1.354 -0.5063 -0.7025 -0.0050 + 9758TIP3 H151293 7.499 4.672 1.381 -0.5929 0.6622 0.9486 + 9758TIP3 H251294 7.640 4.687 1.434 0.6837 -3.3573 -0.9159 + 9759TIP3 OH251295 2.173 7.208 6.173 -0.1039 0.2677 0.0562 + 9759TIP3 H151296 2.203 7.231 6.261 -0.2838 -0.1305 0.2266 + 9759TIP3 H251297 2.078 7.216 6.177 -0.2244 -0.9593 0.2775 + 9760TIP3 OH251298 1.336 6.760 9.597 -0.5243 -0.5652 -0.4511 + 9760TIP3 H151299 1.349 6.827 9.530 0.7415 0.2620 0.5597 + 9760TIP3 H251300 1.241 6.752 9.607 -0.7087 -0.2000 -1.8211 + 9761TIP3 OH251301 7.541 5.699 2.987 0.3294 -0.1302 -0.0484 + 9761TIP3 H151302 7.515 5.621 3.036 1.0650 0.5522 1.5169 + 9761TIP3 H251303 7.637 5.693 2.980 0.5704 1.2991 1.3909 + 9762TIP3 OH251304 2.035 6.080 7.494 -0.0357 0.4358 0.0116 + 9762TIP3 H151305 2.089 6.129 7.556 -0.9143 0.6799 0.6195 + 9762TIP3 H251306 2.092 6.011 7.461 0.0174 -0.7248 2.3290 + 9763TIP3 OH251307 1.664 7.195 6.383 0.2627 -0.7178 0.0652 + 9763TIP3 H151308 1.674 7.179 6.477 1.1076 -0.4954 0.0146 + 9763TIP3 H251309 1.583 7.245 6.376 0.1535 -0.8032 0.6641 + 9764TIP3 OH251310 5.897 4.275 8.908 0.0488 0.3434 0.3470 + 9764TIP3 H151311 5.891 4.290 9.002 -0.8591 -0.6783 0.4561 + 9764TIP3 H251312 5.962 4.206 8.898 -1.2215 -0.8930 0.3769 + 9765TIP3 OH251313 0.699 4.538 7.335 0.7220 -0.7158 0.0345 + 9765TIP3 H151314 0.693 4.454 7.288 -0.5211 0.4550 -2.0354 + 9765TIP3 H251315 0.753 4.593 7.278 -0.4291 0.5969 0.1582 + 9766TIP3 OH251316 4.922 0.599 0.008 -0.1634 -0.3531 1.2925 + 9766TIP3 H151317 4.835 0.577 0.039 0.9261 -3.0378 2.7618 + 9766TIP3 H251318 4.974 0.614 0.087 1.1879 -0.9695 0.5731 + 9767TIP3 OH251319 1.513 2.349 2.809 0.2887 -0.1325 0.4575 + 9767TIP3 H151320 1.578 2.405 2.767 -1.1640 0.4144 -1.1873 + 9767TIP3 H251321 1.545 2.260 2.798 0.3405 0.0661 -1.1163 + 9768TIP3 OH251322 1.629 2.260 8.045 0.5405 0.2763 -0.6365 + 9768TIP3 H151323 1.629 2.274 7.951 -2.1785 1.4523 -0.5565 + 9768TIP3 H251324 1.546 2.215 8.063 1.1837 -0.2803 1.1664 + 9769TIP3 OH251325 4.193 1.446 2.040 0.4541 0.3004 -0.1457 + 9769TIP3 H151326 4.113 1.432 2.090 0.2714 1.5685 -0.0417 + 9769TIP3 H251327 4.166 1.443 1.948 0.2779 0.7659 -0.1095 + 9770TIP3 OH251328 6.587 2.778 9.239 0.4012 0.2942 0.0617 + 9770TIP3 H151329 6.664 2.765 9.184 -0.5047 -0.4867 -1.0732 + 9770TIP3 H251330 6.607 2.731 9.320 1.8171 1.5965 0.5200 + 9771TIP3 OH251331 2.424 6.234 2.159 -0.0829 -0.0753 -0.0114 + 9771TIP3 H151332 2.505 6.223 2.210 -0.5697 -0.6438 0.6536 + 9771TIP3 H251333 2.455 6.253 2.070 0.8096 -1.1179 0.0422 + 9772TIP3 OH251334 4.429 1.709 1.122 0.3716 0.3336 0.1240 + 9772TIP3 H151335 4.359 1.734 1.062 2.1531 -0.2263 -2.3601 + 9772TIP3 H251336 4.432 1.778 1.187 -0.8370 1.6902 -1.2021 + 9773TIP3 OH251337 1.238 7.238 0.866 -0.1398 -0.3066 -0.2148 + 9773TIP3 H151338 1.326 7.206 0.885 -0.6809 -1.4499 0.4499 + 9773TIP3 H251339 1.213 7.194 0.785 -0.3510 -0.4799 -0.0553 + 9774TIP3 OH251340 5.883 1.127 8.986 0.2368 0.6410 -0.2226 + 9774TIP3 H151341 5.892 1.038 9.020 1.3873 0.6384 -0.4957 + 9774TIP3 H251342 5.790 1.148 8.998 -0.2424 -0.8991 -0.9045 + 9775TIP3 OH251343 1.715 4.375 6.592 -0.0906 -0.1915 -0.5853 + 9775TIP3 H151344 1.676 4.434 6.527 0.7191 -0.1585 -1.0536 + 9775TIP3 H251345 1.724 4.291 6.547 -1.5331 -0.7829 0.1802 + 9776TIP3 OH251346 5.931 1.878 9.703 -0.0434 0.8590 0.0983 + 9776TIP3 H151347 6.016 1.853 9.738 1.2864 2.2799 -1.8684 + 9776TIP3 H251348 5.890 1.928 9.773 -0.2237 -1.5526 1.8505 + 9777TIP3 OH251349 4.212 2.597 9.189 -1.0067 0.8099 0.1912 + 9777TIP3 H151350 4.306 2.595 9.168 -1.4882 -0.3882 -2.2887 + 9777TIP3 H251351 4.206 2.556 9.276 0.5928 -1.7227 -0.7568 + 9778TIP3 OH251352 2.875 7.516 0.260 -0.0819 0.0571 0.5018 + 9778TIP3 H151353 2.826 7.539 0.181 0.2994 -0.9605 -0.0520 + 9778TIP3 H251354 2.816 7.461 0.310 0.4485 -1.1132 -0.1329 + 9779TIP3 OH251355 4.884 6.605 7.860 0.0621 0.2004 -0.1568 + 9779TIP3 H151356 4.933 6.544 7.804 -0.5327 -0.7630 0.3333 + 9779TIP3 H251357 4.798 6.612 7.819 1.0466 3.2999 -2.0295 + 9780TIP3 OH251358 2.080 5.651 9.820 0.3789 0.5570 0.1851 + 9780TIP3 H151359 2.153 5.669 9.761 1.0901 -0.0801 0.8373 + 9780TIP3 H251360 2.092 5.559 9.846 0.0628 0.7989 1.2578 + 9781TIP3 OH251361 6.032 0.572 8.400 -0.0631 0.5356 0.2106 + 9781TIP3 H151362 6.002 0.486 8.430 -1.1552 1.0092 0.5532 + 9781TIP3 H251363 5.951 0.622 8.387 0.4997 1.1572 -1.0691 + 9782TIP3 OH251364 1.391 6.765 7.448 -0.5826 0.3874 0.1110 + 9782TIP3 H151365 1.335 6.696 7.410 1.3147 -0.4724 -1.2907 + 9782TIP3 H251366 1.472 6.720 7.471 0.6425 2.1055 -0.6483 + 9783TIP3 OH251367 1.027 4.973 9.185 -0.5019 -0.5289 -0.3349 + 9783TIP3 H151368 0.975 5.036 9.135 -2.6227 -1.3232 0.7606 + 9783TIP3 H251369 0.963 4.917 9.227 1.1995 -0.4845 2.5652 + 9784TIP3 OH251370 2.710 3.741 8.403 -0.1034 0.2171 0.5806 + 9784TIP3 H151371 2.650 3.815 8.395 -0.3342 0.1716 1.7636 + 9784TIP3 H251372 2.700 3.711 8.493 1.1511 -0.2685 0.5796 + 9785TIP3 OH251373 3.106 3.985 6.780 0.6267 -0.1171 0.5641 + 9785TIP3 H151374 3.045 3.914 6.757 -0.3875 0.3230 1.7917 + 9785TIP3 H251375 3.179 3.974 6.719 -0.4426 -0.9738 -0.6217 + 9786TIP3 OH251376 1.319 0.695 7.085 0.3441 0.4807 0.3011 + 9786TIP3 H151377 1.316 0.791 7.079 -1.8323 0.5112 1.1950 + 9786TIP3 H251378 1.412 0.674 7.076 0.7811 2.5872 -0.9011 + 9787TIP3 OH251379 0.843 2.940 7.352 0.0503 -0.0939 0.5764 + 9787TIP3 H151380 0.848 2.903 7.264 -2.4648 -1.9749 1.0955 + 9787TIP3 H251381 0.926 2.986 7.364 0.7108 -0.2428 -2.5351 + 9788TIP3 OH251382 0.039 1.463 2.051 0.3445 0.3449 -0.3403 + 9788TIP3 H151383 0.070 1.373 2.065 2.1796 1.1031 0.9426 + 9788TIP3 H251384 -0.033 1.473 2.114 -1.1541 -0.7455 -1.7850 + 9789TIP3 OH251385 6.393 2.114 9.774 -0.6219 -0.2826 -0.1734 + 9789TIP3 H151386 6.445 2.119 9.694 0.8222 -0.6762 0.6809 + 9789TIP3 H251387 6.322 2.177 9.762 -0.8590 -0.8585 -2.0312 + 9790TIP3 OH251388 5.061 3.557 3.066 -0.0103 -0.1964 0.1227 + 9790TIP3 H151389 5.143 3.604 3.082 0.8117 -1.2504 -0.8346 + 9790TIP3 H251390 5.001 3.625 3.034 0.6761 0.4704 0.2147 + 9791TIP3 OH251391 0.948 5.652 2.293 -0.5620 0.7338 -0.0671 + 9791TIP3 H151392 0.886 5.686 2.358 0.1581 0.5887 0.7192 + 9791TIP3 H251393 0.987 5.730 2.254 0.1130 0.8356 0.7779 + 9792TIP3 OH251394 4.734 2.751 7.971 -0.1250 0.0545 -0.4541 + 9792TIP3 H151395 4.780 2.677 8.011 0.0846 0.2310 -0.3666 + 9792TIP3 H251396 4.727 2.727 7.878 0.5209 0.2118 -0.5492 + 9793TIP3 OH251397 0.882 0.962 1.560 -0.4325 0.4057 -0.4726 + 9793TIP3 H151398 0.937 0.892 1.525 -0.8743 0.3513 -1.0715 + 9793TIP3 H251399 0.877 1.026 1.490 1.6222 2.0446 0.7572 + 9794TIP3 OH251400 1.020 3.406 1.808 0.0155 0.2720 0.6053 + 9794TIP3 H151401 1.009 3.315 1.837 -1.3238 0.2275 0.0436 + 9794TIP3 H251402 1.112 3.426 1.825 -0.1350 -0.5181 2.6027 + 9795TIP3 OH251403 6.800 7.283 0.444 0.3307 0.3237 -0.4071 + 9795TIP3 H151404 6.738 7.321 0.506 0.0347 0.1306 -0.5796 + 9795TIP3 H251405 6.808 7.348 0.374 -0.1007 0.1159 -0.6543 + 9796TIP3 OH251406 1.312 1.083 8.738 -0.4052 0.1350 -0.6335 + 9796TIP3 H151407 1.245 1.082 8.669 -1.2936 -1.6734 0.1835 + 9796TIP3 H251408 1.390 1.048 8.696 -1.4215 -2.7260 -0.4028 + 9797TIP3 OH251409 1.001 4.196 8.711 0.2167 -0.4167 -0.8864 + 9797TIP3 H151410 0.907 4.177 8.707 0.2741 -0.7166 -0.7916 + 9797TIP3 H251411 1.028 4.205 8.620 -0.4330 2.2728 -0.9010 + 9798TIP3 OH251412 2.790 6.805 9.433 0.5377 -0.3222 0.2202 + 9798TIP3 H151413 2.852 6.878 9.429 1.6590 -1.2224 0.5442 + 9798TIP3 H251414 2.729 6.829 9.503 -0.0119 0.9683 -0.6762 + 9799TIP3 OH251415 1.769 3.015 1.387 -0.0638 0.2005 -0.1461 + 9799TIP3 H151416 1.780 3.035 1.294 -0.3443 -1.0249 -0.4674 + 9799TIP3 H251417 1.674 3.011 1.399 -0.0254 0.0340 0.1083 + 9800TIP3 OH251418 7.281 1.439 7.108 -0.1512 0.3084 -0.1931 + 9800TIP3 H151419 7.262 1.518 7.159 3.0318 0.5511 0.8773 + 9800TIP3 H251420 7.295 1.470 7.019 -0.8615 0.6426 -0.1918 + 9801TIP3 OH251421 3.967 5.242 7.215 -0.0671 -0.2399 -0.5541 + 9801TIP3 H151422 3.982 5.178 7.285 -1.8752 -0.6024 -0.4646 + 9801TIP3 H251423 4.015 5.320 7.244 1.3106 -1.1756 -0.1648 + 9802TIP3 OH251424 6.032 0.042 1.858 0.1519 0.0539 -0.6877 + 9802TIP3 H151425 6.057 0.110 1.796 0.3811 -0.7903 -1.5473 + 9802TIP3 H251426 5.936 0.038 1.852 0.1221 0.4672 -0.4558 + 9803TIP3 OH251427 1.855 2.849 6.705 0.0209 -0.0951 -0.7074 + 9803TIP3 H151428 1.763 2.821 6.708 -0.4785 1.1528 -2.7813 + 9803TIP3 H251429 1.855 2.926 6.648 2.1162 0.9797 0.6235 + 9804TIP3 OH251430 6.573 6.975 1.630 0.6024 -0.2534 0.0031 + 9804TIP3 H151431 6.603 7.064 1.650 2.5346 -0.9279 0.3093 + 9804TIP3 H251432 6.568 6.973 1.535 0.2856 0.2474 0.0007 + 9805TIP3 OH251433 2.082 7.279 6.910 0.0710 -0.4338 0.4077 + 9805TIP3 H151434 2.057 7.239 6.993 0.0154 -0.5339 0.3435 + 9805TIP3 H251435 2.094 7.372 6.931 0.2631 -0.4944 0.5702 + 9806TIP3 OH251436 6.850 0.454 2.446 0.1062 -0.2844 0.0691 + 9806TIP3 H151437 6.891 0.535 2.416 -0.7079 -0.0223 -0.3850 + 9806TIP3 H251438 6.846 0.463 2.541 -0.0745 0.2644 0.0162 + 9807TIP3 OH251439 2.787 2.826 7.678 -0.4514 0.3592 -0.2199 + 9807TIP3 H151440 2.818 2.898 7.623 0.2374 0.0486 -0.2405 + 9807TIP3 H251441 2.866 2.787 7.714 -0.8807 0.4960 0.9295 + 9808TIP3 OH251442 4.171 2.906 0.881 -0.5951 0.5745 -0.3598 + 9808TIP3 H151443 4.086 2.949 0.894 -1.9952 -1.6130 -1.6434 + 9808TIP3 H251444 4.233 2.978 0.873 -2.4634 2.2803 -0.3176 + 9809TIP3 OH251445 0.346 6.902 2.428 -0.2668 0.2349 0.4756 + 9809TIP3 H151446 0.332 6.808 2.411 -1.4519 0.6349 -0.9691 + 9809TIP3 H251447 0.440 6.915 2.415 -0.1816 -0.6480 0.0843 + 9810TIP3 OH251448 1.547 1.598 7.927 0.5108 -0.3365 0.6613 + 9810TIP3 H151449 1.490 1.649 7.870 -0.3586 0.5583 2.2512 + 9810TIP3 H251450 1.636 1.617 7.896 0.0976 0.6602 0.0478 + 9811TIP3 OH251451 3.304 4.308 2.212 -0.0113 -0.0418 0.5288 + 9811TIP3 H151452 3.304 4.403 2.212 1.9526 0.0060 0.1505 + 9811TIP3 H251453 3.324 4.283 2.302 -1.8794 -0.1671 0.9473 + 9812TIP3 OH251454 0.226 6.485 1.097 0.2259 -0.5840 -0.6821 + 9812TIP3 H151455 0.253 6.559 1.042 -1.2781 0.6513 0.1527 + 9812TIP3 H251456 0.301 6.469 1.154 0.3604 0.7080 -0.4655 + 9813TIP3 OH251457 4.451 2.787 0.570 0.4420 0.5270 -0.3965 + 9813TIP3 H151458 4.367 2.830 0.583 1.8216 3.1942 0.2787 + 9813TIP3 H251459 4.428 2.702 0.532 -2.6676 0.0494 2.1748 + 9814TIP3 OH251460 2.538 5.705 0.526 -0.5820 0.1720 0.0698 + 9814TIP3 H151461 2.619 5.676 0.568 0.1636 1.5545 -0.3541 + 9814TIP3 H251462 2.483 5.733 0.599 0.5249 2.1153 0.2256 + 9815TIP3 OH251463 3.382 1.058 1.174 0.0838 -0.3113 -0.3314 + 9815TIP3 H151464 3.428 0.976 1.157 -0.2118 -0.7055 0.6905 + 9815TIP3 H251465 3.293 1.031 1.197 -0.1060 0.3172 -0.3144 + 9816TIP3 OH251466 1.775 1.429 2.350 -0.4844 0.7845 -0.3074 + 9816TIP3 H151467 1.852 1.414 2.404 0.4348 1.2612 -1.4372 + 9816TIP3 H251468 1.704 1.446 2.412 0.0681 -0.7421 0.7855 + 9817TIP3 OH251469 6.206 6.665 8.083 -0.0061 0.8755 -0.5684 + 9817TIP3 H151470 6.219 6.680 8.176 -1.0396 -0.4337 -0.1844 + 9817TIP3 H251471 6.183 6.752 8.048 -1.6622 1.0443 0.7986 + 9818TIP3 OH251472 5.916 7.055 6.776 -0.1846 0.2743 -0.2769 + 9818TIP3 H151473 5.986 7.121 6.772 -0.2337 0.5138 1.7914 + 9818TIP3 H251474 5.851 7.086 6.713 1.6843 -0.1819 -2.5989 + 9819TIP3 OH251475 7.092 6.987 3.042 -0.1773 -0.0449 0.5851 + 9819TIP3 H151476 7.123 6.897 3.030 -0.9616 -0.4217 1.2650 + 9819TIP3 H251477 7.011 6.978 3.093 -0.7547 0.9865 -0.1116 + 9820TIP3 OH251478 1.173 2.805 2.117 -0.5680 -0.3234 -0.2317 + 9820TIP3 H151479 1.187 2.807 2.211 -2.0696 2.7192 0.0627 + 9820TIP3 H251480 1.245 2.858 2.082 -0.8396 -0.1996 -0.6114 + 9821TIP3 OH251481 0.671 1.758 1.756 -0.4184 0.2693 -0.3581 + 9821TIP3 H151482 0.624 1.728 1.834 -0.2936 0.2144 -0.3042 + 9821TIP3 H251483 0.606 1.810 1.708 -1.1403 -1.3655 -1.2482 + 9822TIP3 OH251484 5.299 2.285 8.614 0.1195 0.5520 0.5176 + 9822TIP3 H151485 5.215 2.311 8.652 -0.9334 -3.4596 1.3516 + 9822TIP3 H251486 5.277 2.253 8.527 1.0057 0.7055 0.2246 + 9823TIP3 OH251487 4.159 4.183 1.546 -0.6569 -0.2664 0.1670 + 9823TIP3 H151488 4.215 4.226 1.482 -0.3757 1.3532 1.4142 + 9823TIP3 H251489 4.216 4.117 1.587 0.6752 1.7596 1.8449 + 9824TIP3 OH251490 0.282 6.598 6.890 0.1830 0.1250 -0.5817 + 9824TIP3 H151491 0.268 6.687 6.857 0.8666 -0.5667 -2.8960 + 9824TIP3 H251492 0.373 6.597 6.918 -0.3785 0.6918 1.4444 + 9825TIP3 OH251493 3.576 4.157 6.649 0.0421 0.6798 -0.2191 + 9825TIP3 H151494 3.523 4.235 6.663 -0.3060 0.1990 1.2928 + 9825TIP3 H251495 3.586 4.118 6.736 2.4760 0.4865 -0.5118 + 9826TIP3 OH251496 2.099 2.368 2.092 -0.1984 -0.1853 0.2094 + 9826TIP3 H151497 2.182 2.327 2.118 -0.6723 -1.0780 0.3606 + 9826TIP3 H251498 2.106 2.377 1.997 0.2881 0.2426 0.2819 + 9827TIP3 OH251499 6.367 1.935 1.729 0.0031 0.2345 0.4904 + 9827TIP3 H151500 6.311 1.913 1.804 -0.7927 0.5960 0.0185 + 9827TIP3 H251501 6.381 2.029 1.736 1.0190 0.0727 0.8979 + 9828TIP3 OH251502 1.810 0.669 1.080 0.2198 0.7878 0.0083 + 9828TIP3 H151503 1.741 0.631 1.135 0.3321 -2.2824 -1.7696 + 9828TIP3 H251504 1.865 0.718 1.141 -0.1128 -1.7305 2.5427 + 9829TIP3 OH251505 6.204 6.189 1.795 0.3123 -0.4964 -0.6060 + 9829TIP3 H151506 6.142 6.251 1.758 -0.8792 -1.0257 0.4459 + 9829TIP3 H251507 6.236 6.139 1.720 -0.6065 -0.2781 -1.1528 + 9830TIP3 OH251508 6.108 2.356 9.444 -0.5379 -0.0838 -0.8732 + 9830TIP3 H151509 6.118 2.428 9.507 -1.0783 -1.8534 1.3971 + 9830TIP3 H251510 6.191 2.310 9.446 -1.2556 -1.4214 0.3176 + 9831TIP3 OH251511 0.116 2.772 9.138 0.3808 -0.3250 0.4644 + 9831TIP3 H151512 0.190 2.711 9.130 1.1063 0.6308 -0.3512 + 9831TIP3 H251513 0.044 2.728 9.092 1.0539 -0.3554 -0.6190 + 9832TIP3 OH251514 6.497 1.093 8.458 -0.2762 -0.1350 -0.2556 + 9832TIP3 H151515 6.499 1.009 8.504 -2.0839 -0.5282 -0.8080 + 9832TIP3 H251516 6.433 1.145 8.505 1.2168 1.1905 0.4129 + 9833TIP3 OH251517 4.349 7.007 7.402 0.4996 0.5363 0.0357 + 9833TIP3 H151518 4.357 7.030 7.309 1.1314 -1.3152 -0.4015 + 9833TIP3 H251519 4.439 6.991 7.430 0.2104 -0.0376 0.6559 + 9834TIP3 OH251520 0.895 3.914 0.460 -0.0547 -0.1970 -0.3733 + 9834TIP3 H151521 0.844 3.976 0.408 1.0989 0.4923 -0.7163 + 9834TIP3 H251522 0.889 3.947 0.549 -1.3067 -0.8866 -0.1784 + 9835TIP3 OH251523 1.333 7.412 9.406 0.3332 0.0070 -0.1406 + 9835TIP3 H151524 1.360 7.322 9.388 0.2186 0.0326 -0.4527 + 9835TIP3 H251525 1.402 7.449 9.460 -0.7673 -1.0304 2.0900 + 9836TIP3 OH251526 2.359 0.217 9.759 0.0662 0.1554 0.0268 + 9836TIP3 H151527 2.295 0.148 9.774 0.3260 0.1291 1.1076 + 9836TIP3 H251528 2.418 0.212 9.834 0.1192 1.5187 0.1169 + 9837TIP3 OH251529 5.450 1.876 2.817 -0.1854 -0.0366 -0.6171 + 9837TIP3 H151530 5.491 1.947 2.867 0.6874 -1.7627 1.2828 + 9837TIP3 H251531 5.518 1.847 2.756 -0.6152 0.8481 -1.5472 + 9838TIP3 OH251532 1.565 1.480 1.265 -0.6408 -0.3352 0.0730 + 9838TIP3 H151533 1.616 1.535 1.323 0.4843 0.1760 -1.3312 + 9838TIP3 H251534 1.626 1.456 1.195 -1.9537 -0.8638 -0.9348 + 9839TIP3 OH251535 3.510 4.901 1.371 0.3066 -0.8630 0.3337 + 9839TIP3 H151536 3.527 4.809 1.351 1.0882 -1.0093 1.5175 + 9839TIP3 H251537 3.417 4.913 1.354 0.3224 -1.7072 -0.4124 + 9840TIP3 OH251538 6.240 2.102 0.309 -0.3372 0.4795 0.2691 + 9840TIP3 H151539 6.217 2.171 0.370 -0.7594 -0.3498 1.0796 + 9840TIP3 H251540 6.290 2.146 0.240 0.6780 1.3486 1.5196 + 9841TIP3 OH251541 0.642 5.825 2.818 0.6493 0.4258 0.4052 + 9841TIP3 H151542 0.608 5.858 2.902 2.9756 1.4225 1.0141 + 9841TIP3 H251543 0.705 5.890 2.790 -0.8552 0.6945 -2.7853 + 9842TIP3 OH251544 0.616 0.585 8.580 -0.0048 0.3211 0.2569 + 9842TIP3 H151545 0.661 0.654 8.531 -0.0496 -0.2529 -0.6259 + 9842TIP3 H251546 0.601 0.516 8.515 1.1760 -1.0567 1.3981 + 9843TIP3 OH251547 0.170 1.392 2.743 -0.3568 -0.0626 0.0055 + 9843TIP3 H151548 0.221 1.470 2.764 0.7642 -0.4129 -1.2859 + 9843TIP3 H251549 0.080 1.415 2.769 -0.2235 1.9804 -1.1130 + 9844TIP3 OH251550 5.974 1.896 1.323 -0.2988 0.2490 -0.4223 + 9844TIP3 H151551 5.936 1.818 1.363 0.0607 -0.0039 -0.5749 + 9844TIP3 H251552 6.068 1.888 1.339 -0.1964 0.3547 -0.9521 + 9845TIP3 OH251553 2.477 6.211 6.971 0.2978 0.2018 -0.2271 + 9845TIP3 H151554 2.463 6.291 7.022 0.6906 0.9751 -1.2996 + 9845TIP3 H251555 2.442 6.231 6.885 0.6189 -0.7032 -0.5804 + 9846TIP3 OH251556 3.557 4.282 8.068 0.0173 0.3348 0.0335 + 9846TIP3 H151557 3.583 4.328 8.147 0.0247 -1.8956 1.4188 + 9846TIP3 H251558 3.628 4.299 8.006 1.0432 0.4686 1.2013 + 9847TIP3 OH251559 6.361 5.442 7.150 0.3480 -0.6749 0.4022 + 9847TIP3 H151560 6.441 5.410 7.109 0.1672 -0.7496 0.1060 + 9847TIP3 H251561 6.386 5.462 7.240 0.7711 -0.4114 0.2290 + 9848TIP3 OH251562 1.398 2.323 9.389 0.3358 0.1852 -0.6581 + 9848TIP3 H151563 1.489 2.335 9.362 0.8989 -1.9586 0.1111 + 9848TIP3 H251564 1.353 2.297 9.308 0.7727 -0.3840 -0.7271 + 9849TIP3 OH251565 1.834 1.834 0.916 -0.0699 -0.1187 0.5614 + 9849TIP3 H151566 1.802 1.745 0.904 1.2515 -0.3891 -1.6944 + 9849TIP3 H251567 1.827 1.874 0.829 1.0254 1.3881 1.1053 + 9850TIP3 OH251568 7.064 1.043 7.943 0.4893 0.6435 -0.6176 + 9850TIP3 H151569 7.092 1.074 7.857 -1.4392 0.9025 -1.1989 + 9850TIP3 H251570 6.992 0.982 7.924 1.3121 -0.8107 0.7276 + 9851TIP3 OH251571 0.392 1.854 1.129 -0.2299 0.0569 -0.6615 + 9851TIP3 H151572 0.458 1.851 1.198 -0.5280 -0.4108 -0.3854 + 9851TIP3 H251573 0.396 1.767 1.089 -1.2428 -0.2569 -0.0977 + 9852TIP3 OH251574 3.012 6.661 1.896 -0.0970 0.1667 -0.1896 + 9852TIP3 H151575 3.068 6.735 1.871 -0.5043 0.5636 0.0550 + 9852TIP3 H251576 2.958 6.645 1.818 1.0613 -0.8915 -0.7947 + 9853TIP3 OH251577 6.491 3.566 7.275 0.1345 -0.1047 -0.0166 + 9853TIP3 H151578 6.475 3.561 7.369 1.8895 0.0044 0.3210 + 9853TIP3 H251579 6.572 3.618 7.267 -1.4165 2.2993 -1.7275 + 9854TIP3 OH251580 7.278 3.363 8.226 0.1405 -0.1317 -0.7367 + 9854TIP3 H151581 7.313 3.337 8.312 -1.4074 -1.9750 -0.5833 + 9854TIP3 H251582 7.353 3.397 8.178 1.3621 -0.5692 0.8008 + 9855TIP3 OH251583 5.026 5.378 0.192 0.1597 -0.4150 -0.2083 + 9855TIP3 H151584 5.063 5.313 0.252 -1.4836 -0.6836 0.5672 + 9855TIP3 H251585 4.999 5.450 0.249 -2.0308 -0.9529 -0.4935 + 9856TIP3 OH251586 1.133 5.228 1.971 0.6856 -0.3300 -0.7300 + 9856TIP3 H151587 1.164 5.292 2.034 0.2234 0.2702 -1.1039 + 9856TIP3 H251588 1.123 5.147 2.022 -2.5948 0.8216 0.7518 + 9857TIP3 OH251589 5.756 4.430 6.408 0.2080 0.2580 -0.3672 + 9857TIP3 H151590 5.815 4.377 6.461 0.3810 0.1294 -0.6843 + 9857TIP3 H251591 5.808 4.455 6.331 -0.6733 -1.3480 -1.5337 + 9858TIP3 OH251592 6.575 1.354 8.195 0.2296 0.3420 0.3113 + 9858TIP3 H151593 6.510 1.403 8.245 -1.1441 -1.1930 0.1221 + 9858TIP3 H251594 6.634 1.318 8.261 0.2182 0.7799 0.5713 + 9859TIP3 OH251595 3.340 6.022 1.601 -0.0089 -0.2147 0.1238 + 9859TIP3 H151596 3.272 6.016 1.534 0.3330 -1.2296 -0.1547 + 9859TIP3 H251597 3.422 6.005 1.554 0.3269 -0.0747 0.6485 + 9860TIP3 OH251598 2.490 6.094 7.633 -0.5187 -0.0424 -0.5590 + 9860TIP3 H151599 2.514 6.037 7.561 1.8991 -1.4719 1.2424 + 9860TIP3 H251600 2.573 6.123 7.670 -1.6729 1.2570 1.2033 + 9861TIP3 OH251601 7.540 0.910 8.991 0.1687 -0.4880 -0.0062 + 9861TIP3 H151602 7.541 0.827 8.944 0.1781 1.1867 -3.2505 + 9861TIP3 H251603 7.633 0.935 8.997 0.1267 -0.4312 0.4520 + 9862TIP3 OH251604 1.311 0.542 2.003 0.3258 0.5369 -0.1305 + 9862TIP3 H151605 1.305 0.637 2.007 -1.8821 0.4239 2.3617 + 9862TIP3 H251606 1.220 0.512 2.008 1.0397 -1.7131 0.7855 + 9863TIP3 OH251607 3.506 2.887 2.428 -0.2684 -0.8955 0.1119 + 9863TIP3 H151608 3.485 2.935 2.507 -3.2731 -0.3917 -0.8851 + 9863TIP3 H251609 3.534 2.801 2.460 -2.8702 -1.2495 1.7821 + 9864TIP3 OH251610 2.927 6.863 8.279 -0.2012 0.1181 0.1883 + 9864TIP3 H151611 2.967 6.935 8.231 -0.0606 0.6755 1.1247 + 9864TIP3 H251612 2.840 6.895 8.303 -0.6420 -0.5173 -0.5187 + 9865TIP3 OH251613 7.582 5.662 9.254 -0.3749 -0.7386 -0.2134 + 9865TIP3 H151614 7.526 5.608 9.199 -0.5014 0.0818 -0.9105 + 9865TIP3 H251615 7.538 5.746 9.259 -1.0478 -1.1533 2.2683 + 9866TIP3 OH251616 0.913 1.627 8.348 0.2018 0.3655 0.2000 + 9866TIP3 H151617 0.995 1.589 8.381 0.9249 -0.0365 -1.8741 + 9866TIP3 H251618 0.910 1.599 8.256 -0.8366 2.7374 -0.5585 + 9867TIP3 OH251619 3.938 1.168 8.974 0.3143 0.6700 0.2070 + 9867TIP3 H151620 4.032 1.181 8.984 0.4644 0.7840 -1.1724 + 9867TIP3 H251621 3.898 1.233 9.031 1.0862 2.5471 -1.2621 + 9868TIP3 OH251622 2.601 3.182 1.732 0.0517 -0.1839 0.0575 + 9868TIP3 H151623 2.677 3.215 1.684 -0.0795 -0.1010 -0.0942 + 9868TIP3 H251624 2.602 3.230 1.814 0.4719 -0.5689 0.2801 + 9869TIP3 OH251625 5.009 0.780 1.738 -0.5112 0.1275 -0.6689 + 9869TIP3 H151626 5.006 0.753 1.647 -2.7437 -0.5040 -0.4588 + 9869TIP3 H251627 4.998 0.875 1.736 0.0725 0.1952 -1.0533 + 9870TIP3 OH251628 1.289 5.268 0.094 0.5194 0.2090 0.1610 + 9870TIP3 H151629 1.229 5.205 0.134 -0.1739 0.7778 0.0168 + 9870TIP3 H251630 1.243 5.352 0.097 0.9314 0.4847 -0.7533 + 9871TIP3 OH251631 6.645 3.111 1.863 -0.5028 -0.1265 0.2943 + 9871TIP3 H151632 6.659 3.090 1.955 -1.3380 -1.7388 0.0835 + 9871TIP3 H251633 6.732 3.129 1.829 -0.1547 0.2209 1.3287 + 9872TIP3 OH251634 4.111 2.780 8.768 -0.1216 0.5950 -0.1192 + 9872TIP3 H151635 4.201 2.751 8.783 0.4515 1.1520 -2.0688 + 9872TIP3 H251636 4.057 2.721 8.820 1.2933 -0.6407 0.0165 + 9873TIP3 OH251637 0.048 6.870 3.110 0.3038 0.6722 0.4794 + 9873TIP3 H151638 0.081 6.958 3.130 -0.7000 0.9199 1.0748 + 9873TIP3 H251639 -0.045 6.874 3.131 -0.6305 0.5726 -3.0476 + 9874TIP3 OH251640 2.289 3.152 1.248 0.3027 -0.1534 0.0595 + 9874TIP3 H151641 2.304 3.104 1.167 0.7109 -0.4861 0.3321 + 9874TIP3 H251642 2.300 3.244 1.223 -2.8373 0.0686 -1.0257 + 9875TIP3 OH251643 0.978 6.594 1.307 -0.2176 0.2346 0.1075 + 9875TIP3 H151644 1.056 6.544 1.330 -0.2284 -0.7382 -1.7792 + 9875TIP3 H251645 0.916 6.528 1.277 -1.1822 1.1605 0.0099 + 9876TIP3 OH251646 2.345 2.562 9.820 0.1519 0.5326 -0.0196 + 9876TIP3 H151647 2.371 2.653 9.831 -0.2098 1.0253 -2.7492 + 9876TIP3 H251648 2.351 2.545 9.726 -1.0328 -1.8811 0.2453 + 9877TIP3 OH251649 7.349 6.718 2.606 0.0422 0.4429 0.4686 + 9877TIP3 H151650 7.350 6.808 2.636 1.2539 1.0857 -1.3143 + 9877TIP3 H251651 7.330 6.666 2.685 0.1286 2.1775 1.6805 + 9878TIP3 OH251652 5.241 5.992 1.661 0.1248 0.7966 -0.0352 + 9878TIP3 H151653 5.269 5.959 1.747 -0.2060 -1.8949 -0.8746 + 9878TIP3 H251654 5.319 5.985 1.607 0.3256 2.4738 -0.0013 + 9879TIP3 OH251655 6.058 0.596 7.196 -0.1732 0.5959 -0.1835 + 9879TIP3 H151656 5.969 0.573 7.172 -0.4429 1.6398 -0.2302 + 9879TIP3 H251657 6.064 0.690 7.179 1.1088 0.4434 -0.7347 + 9880TIP3 OH251658 2.984 1.261 7.831 -0.2240 0.0577 -0.4234 + 9880TIP3 H151659 2.974 1.167 7.815 -1.2008 0.2683 -1.1756 + 9880TIP3 H251660 2.933 1.278 7.910 2.0737 -0.4526 1.2747 + 9881TIP3 OH251661 4.589 3.139 3.308 -0.1528 0.0368 -0.0394 + 9881TIP3 H151662 4.566 3.232 3.297 -0.5910 -0.1175 -0.4989 + 9881TIP3 H251663 4.625 3.113 3.223 -2.5572 -0.8967 -0.8691 + 9882TIP3 OH251664 6.187 5.848 1.909 -0.4281 0.4412 -0.7780 + 9882TIP3 H151665 6.165 5.811 1.994 -2.0274 0.4987 -1.1406 + 9882TIP3 H251666 6.274 5.886 1.921 0.0639 -0.9595 0.3703 + 9883TIP3 OH251667 1.133 4.688 0.912 0.5771 0.1403 -0.5072 + 9883TIP3 H151668 1.054 4.635 0.916 1.0819 -0.5670 0.6796 + 9883TIP3 H251669 1.169 4.671 0.825 -0.4963 0.3867 -1.0203 + 9884TIP3 OH251670 1.331 3.294 1.408 -0.3186 -0.1855 0.2590 + 9884TIP3 H151671 1.319 3.209 1.450 1.1447 -1.1539 -1.1420 + 9884TIP3 H251672 1.310 3.358 1.476 -1.8828 -1.6387 1.2282 + 9885TIP3 OH251673 5.840 6.297 1.216 -0.0110 0.3536 0.2835 + 9885TIP3 H151674 5.886 6.378 1.196 -0.6962 0.9474 1.0639 + 9885TIP3 H251675 5.752 6.309 1.181 0.0205 -0.2578 -0.0310 + 9886TIP3 OH251676 2.466 6.372 1.908 0.7468 0.3041 0.0312 + 9886TIP3 H151677 2.528 6.322 1.853 0.0617 -0.4608 -0.0703 + 9886TIP3 H251678 2.387 6.379 1.855 -0.1797 -1.0568 1.1434 + 9887TIP3 OH251679 7.458 0.789 0.560 0.4605 0.3040 0.2306 + 9887TIP3 H151680 7.524 0.858 0.570 0.5729 0.0748 1.1725 + 9887TIP3 H251681 7.460 0.742 0.643 1.0406 -1.4125 -0.6975 + 9888TIP3 OH251682 0.040 0.275 8.178 -0.4228 -0.3088 -0.1736 + 9888TIP3 H151683 0.001 0.331 8.110 -0.4145 0.2565 0.2783 + 9888TIP3 H251684 0.123 0.245 8.140 -0.1502 0.4581 -0.2061 + 9889TIP3 OH251685 0.230 4.599 2.226 0.5458 0.4178 -0.6175 + 9889TIP3 H151686 0.171 4.659 2.272 2.8703 2.5918 -0.2003 + 9889TIP3 H251687 0.213 4.514 2.265 -0.9600 1.3045 0.8221 + 9890TIP3 OH251688 0.173 3.176 0.053 -0.0892 -0.2587 0.2303 + 9890TIP3 H151689 0.080 3.167 0.070 -0.3627 0.2692 -0.8744 + 9890TIP3 H251690 0.212 3.190 0.139 -1.2264 1.0366 0.5841 + 9891TIP3 OH251691 6.324 3.188 8.020 0.0490 0.3242 0.6533 + 9891TIP3 H151692 6.370 3.104 8.014 0.1637 0.3922 0.5870 + 9891TIP3 H251693 6.284 3.199 7.933 0.3830 0.5403 0.5264 + 9892TIP3 OH251694 4.174 4.864 9.410 -0.5082 0.4090 -0.0365 + 9892TIP3 H151695 4.139 4.929 9.471 -0.6273 2.1351 -1.8438 + 9892TIP3 H251696 4.245 4.822 9.459 -0.9560 1.3327 1.4799 + 9893TIP3 OH251697 6.996 1.545 1.739 -0.6633 -0.2278 0.1745 + 9893TIP3 H151698 6.921 1.576 1.688 -0.6429 1.3118 1.0311 + 9893TIP3 H251699 7.000 1.451 1.721 -2.9814 -0.4087 0.3511 + 9894TIP3 OH251700 4.431 4.542 8.333 -0.3440 -0.2256 -0.3262 + 9894TIP3 H151701 4.382 4.489 8.397 -0.9171 -0.1085 -0.6618 + 9894TIP3 H251702 4.438 4.628 8.374 1.6961 -0.8545 0.7871 + 9895TIP3 OH251703 4.374 5.495 7.342 -0.2808 -0.1329 -0.1974 + 9895TIP3 H151704 4.383 5.587 7.366 0.9658 -0.1394 -0.5824 + 9895TIP3 H251705 4.463 5.461 7.341 -0.6692 -1.2008 -0.6429 + 9896TIP3 OH251706 7.358 1.619 0.038 -0.3126 -0.0078 0.1830 + 9896TIP3 H151707 7.325 1.647 -0.048 0.7877 0.8914 0.0316 + 9896TIP3 H251708 7.368 1.524 0.029 1.1041 0.2194 -1.1850 + 9897TIP3 OH251709 5.872 1.574 9.703 -0.1774 -0.1835 -0.0401 + 9897TIP3 H151710 5.887 1.668 9.707 3.7479 -0.6410 0.7779 + 9897TIP3 H251711 5.879 1.552 9.610 -1.2465 0.3058 -0.2482 + 9898TIP3 OH251712 5.340 1.131 7.303 0.6256 0.1137 -0.2966 + 9898TIP3 H151713 5.391 1.053 7.327 0.4586 0.2997 0.6997 + 9898TIP3 H251714 5.295 1.155 7.384 -1.2660 -0.2071 -1.2186 + 9899TIP3 OH251715 7.441 0.152 9.494 0.7128 0.4602 -0.2493 + 9899TIP3 H151716 7.483 0.207 9.428 -1.5946 1.8358 -0.6645 + 9899TIP3 H251717 7.487 0.174 9.575 0.1647 2.7183 -0.4888 + 9900TIP3 OH251718 5.388 3.813 7.316 0.7329 0.0470 -0.3145 + 9900TIP3 H151719 5.297 3.829 7.341 -0.2479 -2.1549 -2.1531 + 9900TIP3 H251720 5.432 3.897 7.331 -1.9391 1.6562 -0.8584 + 9901TIP3 OH251721 7.515 4.504 7.653 -0.4734 -0.0688 0.3331 + 9901TIP3 H151722 7.438 4.558 7.634 -0.9499 0.0204 2.2609 + 9901TIP3 H251723 7.580 4.530 7.587 -2.0942 -0.1927 -1.3771 + 9902TIP3 OH251724 4.169 5.273 6.661 -0.4576 0.4758 0.1995 + 9902TIP3 H151725 4.090 5.249 6.711 -0.9460 -0.9362 -1.1760 + 9902TIP3 H251726 4.135 5.319 6.584 0.1163 0.5047 -0.0389 + 9903TIP3 OH251727 6.030 5.703 0.934 0.0862 -0.1492 -0.3346 + 9903TIP3 H151728 5.943 5.734 0.959 -0.3497 -1.0312 -0.7240 + 9903TIP3 H251729 6.060 5.653 1.009 1.0858 1.7058 0.5836 + 9904TIP3 OH251730 2.039 0.159 1.139 0.1403 -0.1804 -0.4720 + 9904TIP3 H151731 2.056 0.147 1.233 0.5453 0.8966 -0.3850 + 9904TIP3 H251732 1.948 0.134 1.128 0.9074 -3.4237 -0.4106 + 9905TIP3 OH251733 6.960 7.115 0.329 -0.2631 -0.6375 -0.2130 + 9905TIP3 H151734 6.889 7.153 0.381 -1.0660 -1.1549 -0.8943 + 9905TIP3 H251735 6.934 7.023 0.317 -0.3462 -0.4306 -1.8863 + 9906TIP3 OH251736 2.196 0.640 9.982 -0.4314 -0.1485 -0.1521 + 9906TIP3 H151737 2.186 0.585 9.904 -2.1961 -0.5822 0.3549 + 9906TIP3 H251738 2.271 0.696 9.961 -1.5887 0.6018 -2.6847 + 9907TIP3 OH251739 0.505 4.773 7.280 -0.4345 0.2508 -0.5258 + 9907TIP3 H151740 0.514 4.820 7.196 -1.0048 0.0494 -0.7066 + 9907TIP3 H251741 0.545 4.688 7.264 -0.3367 0.2961 -0.5223 + 9908TIP3 OH251742 2.863 4.928 0.414 -0.9187 0.0503 0.2818 + 9908TIP3 H151743 2.799 4.998 0.421 -2.2596 -1.0805 -0.1288 + 9908TIP3 H251744 2.841 4.867 0.484 -1.5099 -1.2667 -0.9943 + 9909TIP3 OH251745 5.404 7.089 0.820 -0.0441 0.1569 0.1591 + 9909TIP3 H151746 5.312 7.067 0.800 -0.3171 1.3582 0.0282 + 9909TIP3 H251747 5.442 7.006 0.848 -1.1962 -0.3581 0.2923 + 9910TIP3 OH251748 5.092 4.772 8.760 -0.0025 0.2708 -0.4417 + 9910TIP3 H151749 5.050 4.854 8.737 -1.2254 -0.2101 0.0023 + 9910TIP3 H251750 5.090 4.720 8.679 -1.8443 -0.3889 -0.0163 + 9911TIP3 OH251751 3.191 6.419 2.150 -0.4414 0.3295 -0.2340 + 9911TIP3 H151752 3.252 6.490 2.169 0.8716 -0.3802 -1.5546 + 9911TIP3 H251753 3.215 6.350 2.212 -0.3630 0.3096 -0.2861 + 9912TIP3 OH251754 2.392 6.663 6.527 0.5872 -0.3967 -0.0941 + 9912TIP3 H151755 2.302 6.667 6.557 0.9947 1.5633 1.0034 + 9912TIP3 H251756 2.441 6.631 6.603 1.1002 0.6905 0.0416 + 9913TIP3 OH251757 0.596 6.113 8.016 0.0723 -0.2212 0.2779 + 9913TIP3 H151758 0.523 6.117 8.077 0.0397 1.6030 0.1680 + 9913TIP3 H251759 0.556 6.091 7.932 0.0129 -1.8647 0.6994 + 9914TIP3 OH251760 3.782 1.673 6.806 0.1280 -0.1529 0.0138 + 9914TIP3 H151761 3.726 1.745 6.778 -0.5863 -0.1329 1.3960 + 9914TIP3 H251762 3.864 1.714 6.831 0.4940 -0.0854 -1.2161 + 9915TIP3 OH251763 6.154 2.162 7.068 0.7028 -0.1233 -0.0693 + 9915TIP3 H151764 6.154 2.209 6.985 -0.4789 -0.0487 -0.0436 + 9915TIP3 H251765 6.090 2.092 7.057 -0.0846 0.3843 1.0292 + 9916TIP3 OH251766 2.229 3.255 8.141 0.3187 -0.0187 -0.7148 + 9916TIP3 H151767 2.165 3.302 8.086 0.5711 0.7172 -0.3888 + 9916TIP3 H251768 2.259 3.320 8.204 -0.0492 -0.8796 0.3820 + 9917TIP3 OH251769 4.814 1.302 9.535 0.9567 -0.4162 -0.4526 + 9917TIP3 H151770 4.812 1.281 9.442 -1.7683 0.1670 -0.6012 + 9917TIP3 H251771 4.804 1.397 9.538 2.3181 -0.2747 0.4424 + 9918TIP3 OH251772 0.231 5.156 1.361 -0.5037 -0.2634 0.1413 + 9918TIP3 H151773 0.273 5.073 1.385 -1.1774 -0.2462 1.4966 + 9918TIP3 H251774 0.263 5.219 1.426 -1.3391 0.1270 0.1946 + 9919TIP3 OH251775 6.444 3.743 2.426 0.1518 0.0727 -0.1613 + 9919TIP3 H151776 6.390 3.713 2.500 0.8778 -1.2161 -0.1229 + 9919TIP3 H251777 6.534 3.733 2.457 0.5531 -2.4073 -1.8575 + 9920TIP3 OH251778 0.124 4.100 9.585 0.5068 0.1468 -0.4920 + 9920TIP3 H151779 0.103 4.141 9.669 -0.3278 0.5889 -0.9072 + 9920TIP3 H251780 0.212 4.064 9.598 0.0079 -0.6612 0.8922 + 9921TIP3 OH251781 1.657 4.128 0.169 -0.3930 -0.5203 -0.4953 + 9921TIP3 H151782 1.616 4.128 0.256 0.5498 -1.8167 -0.0129 + 9921TIP3 H251783 1.738 4.079 0.181 1.3654 1.9696 -1.4071 + 9922TIP3 OH251784 6.183 0.708 9.064 0.4366 -0.1628 -0.0332 + 9922TIP3 H151785 6.123 0.729 8.992 -0.2970 0.8137 0.8484 + 9922TIP3 H251786 6.226 0.791 9.085 0.1958 -0.2986 1.0548 + 9923TIP3 OH251787 2.874 1.428 2.094 -0.1228 0.5321 0.3744 + 9923TIP3 H151788 2.905 1.346 2.056 -0.5842 1.1838 -1.5105 + 9923TIP3 H251789 2.785 1.410 2.124 -0.3153 0.4053 -0.2694 + 9924TIP3 OH251790 6.952 1.718 0.484 0.0956 -0.4920 0.0971 + 9924TIP3 H151791 6.973 1.658 0.412 1.2198 0.0558 -0.0496 + 9924TIP3 H251792 6.903 1.789 0.442 1.7577 0.4257 -0.3857 + 9925TIP3 OH251793 4.127 2.108 1.805 -0.2617 -0.3522 0.0900 + 9925TIP3 H151794 4.069 2.036 1.784 -0.2432 -0.1749 -0.6197 + 9925TIP3 H251795 4.172 2.081 1.885 -1.9148 -0.1311 1.1466 + 9926TIP3 OH251796 0.022 3.919 6.923 -0.3567 0.6414 -0.3586 + 9926TIP3 H151797 0.039 3.902 6.830 0.8339 2.5774 -0.5442 + 9926TIP3 H251798 0.038 3.835 6.966 -0.8567 -0.2691 -1.8756 + 9927TIP3 OH251799 6.653 2.118 1.261 0.3251 0.0387 0.2319 + 9927TIP3 H151800 6.741 2.146 1.287 0.2658 -0.3147 0.8167 + 9927TIP3 H251801 6.654 2.023 1.269 -0.3759 0.0946 1.0785 + 9928TIP3 OH251802 3.502 0.098 1.112 -0.5115 -0.1334 0.6640 + 9928TIP3 H151803 3.592 0.125 1.097 -0.9403 0.2697 -1.4783 + 9928TIP3 H251804 3.509 0.027 1.175 1.3880 -0.7737 -0.1962 + 9929TIP3 OH251805 3.033 4.442 7.500 0.0001 0.2966 -0.0934 + 9929TIP3 H151806 3.118 4.447 7.457 -0.7534 3.3794 -1.5148 + 9929TIP3 H251807 2.975 4.403 7.434 -0.0952 0.0795 0.1166 + 9930TIP3 OH251808 2.667 2.195 8.892 0.4983 0.2754 -0.1132 + 9930TIP3 H151809 2.613 2.273 8.879 0.5500 0.2412 -0.5564 + 9930TIP3 H251810 2.619 2.143 8.956 0.3915 0.6029 0.0762 + 9931TIP3 OH251811 5.686 2.390 7.718 -0.5227 -0.3260 0.0681 + 9931TIP3 H151812 5.636 2.424 7.793 1.1639 -1.4444 1.8111 + 9931TIP3 H251813 5.720 2.468 7.675 -1.4738 0.3456 0.4856 + 9932TIP3 OH251814 7.257 1.495 0.951 0.3048 -0.0271 0.0693 + 9932TIP3 H151815 7.220 1.579 0.924 1.2736 -0.0420 -1.4222 + 9932TIP3 H251816 7.185 1.432 0.940 0.2848 0.2009 -1.2624 + 9933TIP3 OH251817 5.981 1.260 2.179 -0.1283 0.1805 0.0573 + 9933TIP3 H151818 6.020 1.178 2.209 -2.1295 -0.7156 0.3890 + 9933TIP3 H251819 5.887 1.242 2.175 -0.3725 1.5543 -2.7468 + 9934TIP3 OH251820 3.382 6.603 2.221 -0.2834 -0.0872 0.1560 + 9934TIP3 H151821 3.320 6.674 2.239 -0.6273 -0.3127 -0.1271 + 9934TIP3 H251822 3.466 6.647 2.210 0.1002 0.0476 2.8417 + 9935TIP3 OH251823 1.326 6.758 6.170 0.3562 -0.1375 0.1095 + 9935TIP3 H151824 1.316 6.664 6.184 1.5427 -0.5329 -1.4283 + 9935TIP3 H251825 1.420 6.774 6.174 0.1513 1.0677 0.6897 + 9936TIP3 OH251826 3.583 3.392 7.377 0.2204 -0.1486 -0.6777 + 9936TIP3 H151827 3.521 3.420 7.310 0.6161 -0.3243 -1.1274 + 9936TIP3 H251828 3.669 3.401 7.335 0.5268 0.4405 0.0554 + 9937TIP3 OH251829 2.593 1.927 8.120 -0.1506 -0.1823 -0.0543 + 9937TIP3 H151830 2.679 1.959 8.148 0.6978 -2.1660 -0.1842 + 9937TIP3 H251831 2.613 1.855 8.060 -1.7685 -2.7165 2.2082 + 9938TIP3 OH251832 4.262 4.025 7.452 0.2952 0.0808 0.0836 + 9938TIP3 H151833 4.269 3.930 7.456 -0.4104 0.0369 0.3854 + 9938TIP3 H251834 4.294 4.048 7.365 1.2157 -0.3543 0.2934 + 9939TIP3 OH251835 1.937 7.363 7.632 0.5880 0.0672 -0.7486 + 9939TIP3 H151836 1.914 7.382 7.541 0.3126 -2.4993 -1.2847 + 9939TIP3 H251837 2.009 7.301 7.627 -0.8329 -1.8272 0.6748 + 9940TIP3 OH251838 6.765 0.332 8.430 0.1138 -0.0271 -0.4287 + 9940TIP3 H151839 6.833 0.395 8.450 -0.1451 -0.0013 0.4050 + 9940TIP3 H251840 6.811 0.248 8.424 0.1284 -0.1393 0.9342 + 9941TIP3 OH251841 3.600 7.449 1.321 0.0406 -0.0303 0.0318 + 9941TIP3 H151842 3.648 7.421 1.399 0.2379 0.8468 0.2422 + 9941TIP3 H251843 3.513 7.471 1.353 0.7847 2.6873 0.5342 + 9942TIP3 OH251844 3.284 4.738 7.637 0.3716 0.2681 0.1128 + 9942TIP3 H151845 3.194 4.768 7.655 0.4765 0.1971 0.7773 + 9942TIP3 H251846 3.281 4.643 7.649 0.7256 0.3585 1.0004 + 9943TIP3 OH251847 6.348 6.153 9.380 0.2133 0.0241 -0.7342 + 9943TIP3 H151848 6.441 6.177 9.375 0.4238 -0.8224 -1.0445 + 9943TIP3 H251849 6.306 6.202 9.309 0.3320 0.7944 -0.2801 + 9944TIP3 OH251850 3.133 2.121 7.607 -0.9258 -0.0613 0.6571 + 9944TIP3 H151851 3.119 2.155 7.696 1.8275 -0.0598 1.1657 + 9944TIP3 H251852 3.142 2.026 7.619 1.8335 0.1372 0.8329 + 9945TIP3 OH251853 6.446 0.260 0.008 -0.0720 0.0049 0.0411 + 9945TIP3 H151854 6.511 0.301 -0.048 -0.1761 -0.5409 -0.4885 + 9945TIP3 H251855 6.472 0.168 0.012 0.9529 0.3101 2.3146 + 9946TIP3 OH251856 3.455 5.717 7.442 0.4959 0.5044 -0.6680 + 9946TIP3 H151857 3.406 5.780 7.389 -1.1165 -0.9001 -0.9502 + 9946TIP3 H251858 3.544 5.722 7.408 -0.1401 0.8297 -2.4239 + 9947TIP3 OH251859 3.930 4.074 0.749 -0.0322 0.0119 0.2589 + 9947TIP3 H151860 4.007 4.020 0.766 -1.6830 -2.5781 0.0554 + 9947TIP3 H251861 3.921 4.073 0.654 -1.3103 -1.3524 0.3410 + 9948TIP3 OH251862 4.274 4.177 2.106 0.2159 -0.0215 0.1280 + 9948TIP3 H151863 4.208 4.125 2.151 -0.0325 2.1759 2.5828 + 9948TIP3 H251864 4.339 4.114 2.076 -0.7226 -1.8623 1.7565 + 9949TIP3 OH251865 0.573 0.958 1.277 -0.0942 0.5538 0.2757 + 9949TIP3 H151866 0.588 0.963 1.371 -0.4612 -1.2785 0.4690 + 9949TIP3 H251867 0.606 0.871 1.252 -1.2729 0.4427 -1.0193 + 9950TIP3 OH251868 3.518 2.447 9.422 -0.5447 0.2790 0.4423 + 9950TIP3 H151869 3.492 2.492 9.341 0.3300 1.5660 0.8438 + 9950TIP3 H251870 3.467 2.366 9.422 -0.9937 0.5276 -1.1036 + 9951TIP3 OH251871 4.067 7.529 9.381 0.5585 0.2959 0.4946 + 9951TIP3 H151872 4.116 7.501 9.458 -0.1616 0.3422 0.9688 + 9951TIP3 H251873 4.000 7.588 9.414 -0.1939 -0.2121 -0.0769 + 9952TIP3 OH251874 1.282 1.968 2.411 0.9849 0.0807 0.2103 + 9952TIP3 H151875 1.311 1.957 2.502 -0.8280 0.2348 0.8467 + 9952TIP3 H251876 1.202 2.020 2.418 0.2843 -0.7193 -1.4023 + 9953TIP3 OH251877 7.313 3.455 0.024 -0.3532 0.0118 -0.3137 + 9953TIP3 H151878 7.299 3.361 0.037 -2.0111 0.2241 -0.4712 + 9953TIP3 H251879 7.385 3.476 0.084 -0.5686 -1.1740 0.3979 + 9954TIP3 OH251880 3.192 5.150 8.676 0.3706 0.8654 0.8404 + 9954TIP3 H151881 3.198 5.223 8.738 -1.5821 0.9592 0.9927 + 9954TIP3 H251882 3.100 5.151 8.647 0.5234 -0.9952 0.1702 + 9955TIP3 OH251883 4.389 1.835 9.689 -0.1377 0.9494 0.4759 + 9955TIP3 H151884 4.350 1.829 9.602 -0.7419 -4.4401 0.8029 + 9955TIP3 H251885 4.474 1.794 9.680 -1.3465 -2.4737 2.7457 + 9956TIP3 OH251886 5.261 4.275 2.579 0.1734 0.0891 -0.2627 + 9956TIP3 H151887 5.186 4.333 2.577 0.7985 0.9540 0.4854 + 9956TIP3 H251888 5.232 4.199 2.630 -0.1398 0.4986 0.1787 + 9957TIP3 OH251889 0.051 0.666 1.982 -0.1236 0.2232 0.1291 + 9957TIP3 H151890 0.092 0.607 2.045 0.2752 -1.4528 -1.6298 + 9957TIP3 H251891 -0.041 0.639 1.982 0.0497 -0.3793 -0.6410 + 9958TIP3 OH251892 0.772 2.097 1.329 -0.2768 -0.0779 0.1930 + 9958TIP3 H151893 0.711 2.101 1.255 0.6521 0.0188 -0.5879 + 9958TIP3 H251894 0.777 2.188 1.359 -1.0852 -0.2056 0.7520 + 9959TIP3 OH251895 0.410 7.541 8.188 -0.3169 -0.2175 -0.0475 + 9959TIP3 H151896 0.401 7.512 8.097 -1.8550 -0.6719 0.2138 + 9959TIP3 H251897 0.503 7.531 8.208 -0.1335 -1.0860 -1.2611 + 9960TIP3 OH251898 3.719 5.607 0.756 0.0277 -0.0102 -0.1422 + 9960TIP3 H151899 3.752 5.651 0.678 -0.8264 0.6771 -0.1231 + 9960TIP3 H251900 3.647 5.552 0.725 -0.7848 0.8159 0.2586 + 9961TIP3 OH251901 5.863 2.275 7.525 -0.6509 -0.5405 -0.2414 + 9961TIP3 H151902 5.841 2.288 7.432 -0.6953 1.6524 0.0218 + 9961TIP3 H251903 5.778 2.274 7.569 -0.5612 0.5067 -0.0225 + 9962TIP3 OH251904 1.539 5.305 1.967 -0.2609 -0.3074 0.1096 + 9962TIP3 H151905 1.490 5.237 2.013 -1.8596 1.3669 0.9939 + 9962TIP3 H251906 1.583 5.355 2.036 -1.7311 1.5034 -0.1805 + 9963TIP3 OH251907 4.425 0.275 8.886 0.7116 -0.1800 -0.1771 + 9963TIP3 H151908 4.347 0.330 8.874 0.5015 -0.4071 0.1276 + 9963TIP3 H251909 4.492 0.317 8.832 -0.1655 -1.0772 -2.0846 + 9964TIP3 OH251910 1.226 5.929 1.990 -0.3168 0.3900 0.5767 + 9964TIP3 H151911 1.227 6.024 1.984 -1.5768 0.3891 0.0693 + 9964TIP3 H251912 1.307 5.902 1.947 1.5778 1.3026 3.3030 + 9965TIP3 OH251913 1.167 0.942 1.642 0.1824 -0.3452 -0.2838 + 9965TIP3 H151914 1.141 1.032 1.625 1.3363 0.0001 -0.2596 + 9965TIP3 H251915 1.092 0.904 1.688 -0.5299 0.4312 -0.7762 + 9966TIP3 OH251916 2.947 5.285 1.043 -0.5529 0.0835 0.1986 + 9966TIP3 H151917 2.987 5.255 1.125 1.4211 1.1435 -0.3300 + 9966TIP3 H251918 2.902 5.366 1.066 -0.7612 -0.0879 0.4012 + 9967TIP3 OH251919 2.605 3.926 0.336 -0.4908 0.0796 -0.2376 + 9967TIP3 H151920 2.513 3.953 0.340 -0.1064 1.4871 -0.5262 + 9967TIP3 H251921 2.616 3.892 0.247 -1.1541 -1.8202 0.3454 + 9968TIP3 OH251922 3.246 0.960 8.906 0.5946 0.6303 -0.5147 + 9968TIP3 H151923 3.244 0.973 9.001 1.5753 0.8481 -0.5121 + 9968TIP3 H251924 3.284 0.873 8.894 3.1459 1.6804 -0.7330 + 9969TIP3 OH251925 2.989 0.810 7.281 0.4368 -0.6193 -0.5772 + 9969TIP3 H151926 2.919 0.834 7.341 0.0175 0.1092 -1.3237 + 9969TIP3 H251927 3.056 0.877 7.295 0.3224 -0.4268 -0.9353 + 9970TIP3 OH251928 0.849 2.310 7.183 0.8659 -0.3988 0.1615 + 9970TIP3 H151929 0.832 2.224 7.146 -0.1093 0.6560 -2.0660 + 9970TIP3 H251930 0.842 2.298 7.278 0.8286 -2.7405 -0.0871 + 9971TIP3 OH251931 1.734 5.918 8.953 -0.2202 0.1150 -0.7543 + 9971TIP3 H151932 1.733 5.958 9.040 1.1040 -1.3030 -0.0320 + 9971TIP3 H251933 1.651 5.945 8.914 -1.8030 -0.7856 1.7013 + 9972TIP3 OH251934 5.500 4.887 9.103 0.0479 -0.1830 0.0459 + 9972TIP3 H151935 5.540 4.960 9.151 1.4664 -1.8547 1.5398 + 9972TIP3 H251936 5.539 4.891 9.016 -0.1655 1.0174 -0.0117 + 9973TIP3 OH251937 6.758 1.230 1.724 -0.0087 -0.1946 0.2684 + 9973TIP3 H151938 6.716 1.148 1.750 0.8990 -0.0783 2.2691 + 9973TIP3 H251939 6.722 1.295 1.785 -0.0462 0.7386 -0.7156 + 9974TIP3 OH251940 6.392 0.640 7.875 0.2577 0.1812 0.2672 + 9974TIP3 H151941 6.396 0.578 7.948 0.6520 1.1498 1.0815 + 9974TIP3 H251942 6.426 0.591 7.800 -1.3792 -1.2636 0.3979 + 9975TIP3 OH251943 1.833 6.953 7.350 0.4701 0.5315 0.0158 + 9975TIP3 H151944 1.787 6.873 7.325 -1.3530 1.7239 -0.6710 + 9975TIP3 H251945 1.844 6.945 7.445 -1.0684 0.1073 0.1914 + 9976TIP3 OH251946 5.362 0.297 7.622 0.0899 -0.4462 0.2938 + 9976TIP3 H151947 5.319 0.341 7.549 3.3173 -0.3545 -1.7470 + 9976TIP3 H251948 5.342 0.351 7.698 0.3215 2.1249 -1.3554 + 9977TIP3 OH251949 5.237 3.929 9.434 0.5823 0.1281 0.4729 + 9977TIP3 H151950 5.330 3.933 9.411 0.7091 -1.4258 0.5764 + 9977TIP3 H251951 5.208 3.845 9.399 -0.1754 -0.5530 2.5711 + 9978TIP3 OH251952 0.788 3.806 1.914 0.0177 0.1205 0.5304 + 9978TIP3 H151953 0.871 3.833 1.873 -0.4257 1.2267 0.3120 + 9978TIP3 H251954 0.795 3.711 1.921 0.8353 0.0682 -0.5329 + 9979TIP3 OH251955 3.846 3.866 2.573 0.0098 0.1337 -0.1966 + 9979TIP3 H151956 3.908 3.939 2.568 -0.6467 1.0159 2.6826 + 9979TIP3 H251957 3.760 3.908 2.572 -0.4703 -0.8377 -1.0592 + 9980TIP3 OH251958 2.375 1.968 7.532 0.2729 -0.1167 0.1860 + 9980TIP3 H151959 2.439 1.909 7.492 -1.1939 -1.0423 -0.8803 + 9980TIP3 H251960 2.316 1.910 7.580 -1.1969 0.4653 -0.8772 + 9981TIP3 OH251961 1.318 0.155 9.748 -0.0330 -0.4316 0.1234 + 9981TIP3 H151962 1.257 0.081 9.740 0.9624 -1.1782 -0.9701 + 9981TIP3 H251963 1.405 0.115 9.734 0.6260 0.7530 0.7290 + 9982TIP3 OH251964 5.727 2.295 8.090 -0.1515 -0.5428 0.1796 + 9982TIP3 H151965 5.646 2.317 8.135 -0.9773 -1.1109 -0.9629 + 9982TIP3 H251966 5.758 2.378 8.054 -0.6254 -0.4289 0.0248 + 9983TIP3 OH251967 1.653 0.048 2.568 -0.0211 -0.6578 -0.4328 + 9983TIP3 H151968 1.688 0.100 2.495 1.0867 -1.8539 -0.7783 + 9983TIP3 H251969 1.723 0.048 2.633 -0.5153 -0.6711 0.1071 + 9984TIP3 OH251970 7.518 2.245 8.579 0.2532 0.5515 0.3399 + 9984TIP3 H151971 7.423 2.252 8.590 -0.2877 -1.4393 -2.0845 + 9984TIP3 H251972 7.538 2.302 8.504 0.4778 -0.9336 -0.7886 + 9985TIP3 OH251973 5.879 2.466 2.857 -0.1378 -0.3752 0.3698 + 9985TIP3 H151974 5.949 2.524 2.888 0.6140 -0.3970 -1.1576 + 9985TIP3 H251975 5.800 2.499 2.898 0.3895 1.2740 0.1372 + 9986TIP3 OH251976 0.724 6.957 7.711 -0.1094 0.1285 0.0781 + 9986TIP3 H151977 0.788 6.993 7.650 -1.8888 0.7140 -1.5454 + 9986TIP3 H251978 0.776 6.902 7.770 2.1853 2.3455 0.3164 + 9987TIP3 OH251979 3.619 4.083 9.579 -0.2691 -0.2188 -1.1675 + 9987TIP3 H151980 3.639 4.020 9.648 -0.2919 -0.3561 -1.2860 + 9987TIP3 H251981 3.661 4.048 9.500 0.4861 0.3695 -1.0438 + 9988TIP3 OH251982 0.982 7.020 3.404 1.0381 0.1410 0.4309 + 9988TIP3 H151983 0.904 7.006 3.350 1.5482 -1.9587 0.1305 + 9988TIP3 H251984 1.001 7.113 3.397 0.4360 0.1266 -2.1020 + 9989TIP3 OH251985 7.209 5.212 7.985 -0.1331 0.4574 0.2842 + 9989TIP3 H151986 7.176 5.241 7.900 2.5005 1.3337 -0.5285 + 9989TIP3 H251987 7.297 5.180 7.967 1.4777 2.9029 2.9998 + 9990TIP3 OH251988 5.464 3.864 0.235 -0.0950 0.2987 0.0290 + 9990TIP3 H151989 5.477 3.798 0.302 0.0931 0.7728 0.4667 + 9990TIP3 H251990 5.382 3.907 0.259 -0.1091 0.3661 -0.1338 + 9991TIP3 OH251991 1.687 1.956 8.783 0.1360 0.0855 0.1250 + 9991TIP3 H151992 1.622 2.023 8.760 -0.2493 0.5043 2.2268 + 9991TIP3 H251993 1.711 1.917 8.700 0.2981 2.7687 -1.1899 + 9992TIP3 OH251994 4.119 0.028 7.708 0.8184 0.1290 0.5363 + 9992TIP3 H151995 4.172 0.069 7.640 -0.6797 0.1267 -0.7098 + 9992TIP3 H251996 4.068 0.100 7.745 -0.1822 -0.2076 -0.1122 + 9993TIP3 OH251997 3.471 4.393 7.184 0.0208 -0.0517 0.6996 + 9993TIP3 H151998 3.543 4.447 7.217 0.1723 -0.4567 1.0468 + 9993TIP3 H251999 3.433 4.444 7.113 -0.3022 0.8320 1.4971 + 9994TIP3 OH252000 5.754 2.273 2.400 -0.4711 -0.3230 -0.0779 + 9994TIP3 H152001 5.771 2.189 2.356 -1.9979 -0.0818 -1.2309 + 9994TIP3 H252002 5.730 2.248 2.489 0.6001 -0.9838 0.0479 + 9995TIP3 OH252003 3.869 4.544 0.865 -0.0621 -0.2909 -0.5521 + 9995TIP3 H152004 3.823 4.627 0.881 -1.4994 -0.8635 -1.4928 + 9995TIP3 H252005 3.834 4.483 0.930 0.8730 -0.2380 0.0306 + 9996TIP3 OH252006 4.297 0.552 0.673 0.0541 0.4957 0.4079 + 9996TIP3 H152007 4.242 0.512 0.741 -0.1400 -0.0449 -0.0601 + 9996TIP3 H252008 4.268 0.511 0.592 1.3839 -0.0853 0.1912 + 9997TIP3 OH252009 1.752 6.343 9.101 -0.2615 0.4926 -0.5073 + 9997TIP3 H152010 1.709 6.321 9.183 -1.7847 0.1360 -1.3629 + 9997TIP3 H252011 1.817 6.273 9.089 -1.0795 -0.3210 -0.3415 + 9998TIP3 OH252012 7.553 6.827 0.833 1.1515 -0.0340 0.0910 + 9998TIP3 H152013 7.530 6.741 0.868 2.0646 -0.4216 -0.2524 + 9998TIP3 H252014 7.588 6.809 0.746 2.1144 0.6016 0.3327 + 9999TIP3 OH252015 6.285 1.440 7.369 -0.7293 -0.2994 -0.1381 + 9999TIP3 H152016 6.198 1.408 7.344 -1.1773 0.0762 0.8887 + 9999TIP3 H252017 6.340 1.423 7.292 -1.9987 0.6335 -1.2963 +10000TIP3 OH252018 2.896 2.361 0.398 -0.1335 -0.9148 0.1717 +10000TIP3 H152019 2.937 2.423 0.459 -2.5319 0.0469 0.9450 +10000TIP3 H252020 2.969 2.326 0.347 1.7170 -0.0383 2.0416 +10001TIP3 OH252021 1.835 4.339 9.789 0.5668 0.1091 0.7114 +10001TIP3 H152022 1.873 4.292 9.863 2.6560 -0.8249 -0.8762 +10001TIP3 H252023 1.789 4.271 9.739 0.7636 0.3707 0.1699 +10002TIP3 OH252024 2.777 4.552 9.376 -0.0867 -0.3429 -0.2736 +10002TIP3 H152025 2.689 4.515 9.387 -0.0234 -0.3270 0.3132 +10002TIP3 H252026 2.783 4.571 9.282 -0.2224 -1.5646 -0.5562 +10003TIP3 OH252027 6.045 3.169 0.684 0.2886 -0.0302 -0.3934 +10003TIP3 H152028 6.010 3.258 0.688 0.1153 0.0068 -2.0271 +10003TIP3 H252029 5.969 3.115 0.663 0.5825 -0.4209 -0.4565 +10004TIP3 OH252030 2.986 3.898 0.770 -0.3129 -0.0505 0.3492 +10004TIP3 H152031 2.932 3.821 0.788 -0.7333 0.6207 2.1450 +10004TIP3 H252032 2.927 3.972 0.784 0.6982 0.6633 0.9116 +10005TIP3 OH252033 2.532 4.395 9.486 0.0759 -0.2854 0.5233 +10005TIP3 H152034 2.542 4.310 9.441 -0.3198 -0.9517 1.6593 +10005TIP3 H252035 2.438 4.412 9.483 0.0853 -0.1853 0.8371 +10006TIP3 OH252036 6.326 6.610 7.647 0.4812 0.2542 0.1753 +10006TIP3 H152037 6.307 6.704 7.657 0.9533 0.5408 -1.3682 +10006TIP3 H252038 6.353 6.601 7.556 2.7393 -0.9852 0.8842 +10007TIP3 OH252039 1.443 1.410 9.952 0.6499 0.4298 -0.3217 +10007TIP3 H152040 1.478 1.339 10.007 0.1605 -0.1064 -0.6872 +10007TIP3 H252041 1.356 1.379 9.927 0.6090 0.9683 -0.8501 +10008TIP3 OH252042 3.412 4.480 7.726 -0.1423 -0.2476 -0.4298 +10008TIP3 H152043 3.506 4.470 7.714 -0.1900 -1.1322 -0.1247 +10008TIP3 H252044 3.400 4.485 7.821 -0.2620 1.4838 -0.5035 +10009TIP3 OH252045 4.448 4.327 2.326 -0.4056 0.9143 -0.1335 +10009TIP3 H152046 4.407 4.254 2.371 -0.0181 0.6646 -0.1838 +10009TIP3 H252047 4.488 4.288 2.248 -2.1319 1.5156 -1.3933 +10010TIP3 OH252048 2.844 0.302 0.491 -0.1365 -0.4232 0.0534 +10010TIP3 H152049 2.765 0.280 0.442 -0.3997 -1.2368 0.8364 +10010TIP3 H252050 2.813 0.333 0.576 0.3319 0.7331 -0.1754 +10011TIP3 OH252051 0.247 0.071 9.548 -0.5485 -0.4597 -0.1523 +10011TIP3 H152052 0.304 0.118 9.610 -0.6130 -1.8831 1.0505 +10011TIP3 H252053 0.267 0.110 9.463 1.4813 -0.2183 0.3811 +10012TIP3 OH252054 0.388 2.324 8.403 0.4983 0.0853 0.4251 +10012TIP3 H152055 0.445 2.354 8.333 1.7526 -2.3877 0.2687 +10012TIP3 H252056 0.440 2.258 8.450 -1.6808 -1.1645 1.2323 +10013TIP3 OH252057 1.918 0.649 8.649 0.5878 0.3032 0.6814 +10013TIP3 H152058 1.892 0.629 8.559 -0.2141 -0.4593 1.0623 +10013TIP3 H252059 2.003 0.608 8.660 1.1291 1.2003 -0.0037 +10014TIP3 OH252060 1.653 5.020 1.152 -0.7099 -0.0410 -0.3181 +10014TIP3 H152061 1.712 4.945 1.161 0.6038 1.2061 2.1551 +10014TIP3 H252062 1.689 5.069 1.078 -0.2397 -0.6676 -0.5191 +10015TIP3 OH252063 1.327 3.720 1.587 0.8304 -0.2103 -0.2829 +10015TIP3 H152064 1.279 3.799 1.563 0.6509 -0.5553 -1.0797 +10015TIP3 H252065 1.365 3.740 1.673 -1.6102 -0.3146 0.8814 +10016TIP3 OH252066 4.087 6.385 2.209 -0.4126 0.3695 0.3468 +10016TIP3 H152067 4.031 6.361 2.283 -1.8607 -0.0128 -0.8372 +10016TIP3 H252068 4.028 6.424 2.145 1.0683 2.2510 0.0224 +10017TIP3 OH252069 4.477 1.603 8.769 -0.3220 -0.4849 -0.3178 +10017TIP3 H152070 4.405 1.642 8.818 -0.8270 -3.3660 1.4252 +10017TIP3 H252071 4.478 1.651 8.686 -0.7292 3.2412 1.6206 +10018TIP3 OH252072 4.989 2.186 2.430 -0.3069 -0.5894 0.3618 +10018TIP3 H152073 5.062 2.231 2.472 0.0799 -0.7083 -0.1816 +10018TIP3 H252074 4.988 2.099 2.471 1.0256 -1.2484 -0.9347 +10019TIP3 OH252075 5.042 3.658 1.613 0.2727 0.1906 0.1918 +10019TIP3 H152076 4.976 3.604 1.656 -0.7109 1.6840 0.6325 +10019TIP3 H252077 5.066 3.723 1.679 1.2482 0.4644 -0.4096 +10020TIP3 OH252078 5.187 1.115 2.079 0.7310 -0.2413 0.0625 +10020TIP3 H152079 5.113 1.175 2.074 0.4296 -0.7201 -2.9115 +10020TIP3 H252080 5.158 1.045 2.138 -1.3363 -0.5757 -1.2732 +10021TIP3 OH252081 6.861 0.779 7.949 -0.2602 0.2602 -0.4252 +10021TIP3 H152082 6.853 0.755 8.041 1.1895 1.5765 0.0816 +10021TIP3 H252083 6.901 0.703 7.907 -3.2498 -1.3902 -0.5505 +10022TIP3 OH252084 4.111 2.913 7.838 0.0554 0.6898 -0.3684 +10022TIP3 H152085 4.117 2.848 7.767 -0.9593 -1.2556 1.2153 +10022TIP3 H252086 4.017 2.919 7.856 0.3786 -0.8014 2.3969 +10023TIP3 OH252087 5.137 5.202 0.384 0.4826 0.2039 -0.5627 +10023TIP3 H152088 5.141 5.270 0.452 -0.3105 -0.4729 0.1754 +10023TIP3 H252089 5.063 5.148 0.409 1.4770 -1.3126 -0.7863 +10024TIP3 OH252090 3.648 3.936 1.249 0.3086 -0.2435 0.0953 +10024TIP3 H152091 3.600 3.884 1.313 -0.0725 -2.1129 -1.6237 +10024TIP3 H252092 3.740 3.920 1.269 0.2924 1.7118 2.0947 +10025TIP3 OH252093 6.543 3.099 1.447 0.3171 0.5407 0.2528 +10025TIP3 H152094 6.633 3.079 1.472 -0.0436 -2.0538 -0.2993 +10025TIP3 H252095 6.535 3.068 1.357 -1.2002 0.5309 0.3615 +10026TIP3 OH252096 0.314 7.396 2.413 0.4863 -0.5542 0.0394 +10026TIP3 H152097 0.393 7.364 2.455 0.5939 1.7848 1.8323 +10026TIP3 H252098 0.343 7.469 2.358 -0.4250 0.6671 1.1159 +10027TIP3 OH252099 3.491 1.243 0.634 0.6152 -0.1782 -0.4412 +10027TIP3 H152100 3.448 1.313 0.684 -0.0124 -1.4435 0.8781 +10027TIP3 H252101 3.568 1.285 0.596 -0.5727 1.6079 -1.0144 +10028TIP3 OH252102 1.469 5.812 0.083 0.3766 -0.3198 0.7678 +10028TIP3 H152103 1.493 5.904 0.094 0.8209 -0.2185 -0.7561 +10028TIP3 H252104 1.378 5.808 0.110 -0.4275 1.1223 -1.4525 +10029TIP3 OH252105 2.331 3.355 1.053 0.4003 0.1325 -0.3106 +10029TIP3 H152106 2.297 3.443 1.038 0.4651 -0.1146 -2.0762 +10029TIP3 H252107 2.425 3.362 1.039 0.5935 0.0174 0.7922 +10030TIP3 OH252108 6.200 3.300 6.769 -0.4498 0.2176 0.0813 +10030TIP3 H152109 6.140 3.370 6.794 -0.3796 1.6029 -3.1289 +10030TIP3 H252110 6.171 3.273 6.683 1.1200 -1.9491 0.1481 +10031TIP3 OH252111 5.990 4.959 1.270 -0.4335 0.2895 0.0740 +10031TIP3 H152112 6.000 4.877 1.222 -0.6496 -1.0923 2.2640 +10031TIP3 H252113 6.023 5.026 1.210 2.9109 -1.7203 -0.5918 +10032TIP3 OH252114 0.547 4.889 9.692 0.0193 0.4155 -0.0517 +10032TIP3 H152115 0.531 4.799 9.663 -2.7080 0.5013 0.9387 +10032TIP3 H252116 0.573 4.936 9.613 1.1623 -1.1342 -0.6465 +10033TIP3 OH252117 4.992 0.978 6.530 0.7109 0.3721 -0.3348 +10033TIP3 H152118 4.961 0.891 6.556 2.4326 -0.0481 0.3975 +10033TIP3 H252119 4.926 1.009 6.467 -0.2785 -1.1703 -0.1029 +10034TIP3 OH252120 0.120 3.118 2.742 0.1224 -0.3098 -0.2746 +10034TIP3 H152121 0.038 3.095 2.786 -0.9167 2.2815 -0.6684 +10034TIP3 H252122 0.181 3.136 2.813 -1.1507 2.5093 0.2612 +10035TIP3 OH252123 7.363 4.786 0.442 0.9173 0.3600 -0.2050 +10035TIP3 H152124 7.327 4.828 0.364 2.1873 2.1302 0.1009 +10035TIP3 H252125 7.319 4.828 0.515 1.4300 0.4035 0.0875 +10036TIP3 OH252126 5.466 3.923 9.929 0.0313 -0.1891 0.1504 +10036TIP3 H152127 5.372 3.937 9.922 -0.3482 -1.4404 1.8804 +10036TIP3 H252128 5.482 3.918 10.023 1.7083 -0.7156 -0.1302 +10037TIP3 OH252129 3.180 6.292 3.262 -0.2405 0.2820 -0.0388 +10037TIP3 H152130 3.228 6.367 3.228 -0.0355 0.0529 -0.2569 +10037TIP3 H252131 3.088 6.317 3.255 -0.1383 1.2785 1.6657 +10038TIP3 OH252132 5.426 2.591 8.449 0.4808 -0.3623 0.6517 +10038TIP3 H152133 5.348 2.596 8.395 0.0322 0.5426 1.3467 +10038TIP3 H252134 5.465 2.678 8.443 -0.2191 0.1356 2.6835 +10039TIP3 OH252135 1.330 0.337 2.412 0.6625 -0.3394 -0.0650 +10039TIP3 H152136 1.315 0.299 2.325 0.2574 1.6747 -0.9242 +10039TIP3 H252137 1.257 0.399 2.424 0.7449 -0.5246 1.6992 +10040TIP3 OH252138 7.304 7.156 1.090 0.4528 0.1780 -0.0568 +10040TIP3 H152139 7.370 7.121 1.149 1.1453 0.9189 -0.3685 +10040TIP3 H252140 7.318 7.251 1.092 1.6898 0.1629 -2.7228 +10041TIP3 OH252141 1.925 7.321 8.515 0.4190 0.0924 0.0116 +10041TIP3 H152142 1.893 7.240 8.476 -1.3066 0.4386 0.6187 +10041TIP3 H252143 1.937 7.299 8.608 -1.1037 0.7531 0.4110 +10042TIP3 OH252144 4.982 3.951 2.311 1.0111 0.5835 0.0549 +10042TIP3 H152145 4.926 3.889 2.264 0.6182 -0.6635 2.0629 +10042TIP3 H252146 5.036 3.990 2.243 0.2883 -0.9329 -1.4656 +10043TIP3 OH252147 1.783 0.136 1.263 0.1238 -0.2049 0.0046 +10043TIP3 H152148 1.775 0.145 1.168 -0.2837 1.4856 0.1643 +10043TIP3 H252149 1.694 0.146 1.296 0.2342 -0.9488 0.5798 +10044TIP3 OH252150 1.669 6.842 1.966 0.1307 -0.1443 -0.5441 +10044TIP3 H152151 1.708 6.759 1.993 -1.1968 -1.0512 -1.2602 +10044TIP3 H252152 1.625 6.822 1.883 -1.1484 0.9976 -0.1904 +10045TIP3 OH252153 1.473 0.007 2.335 -0.0481 -0.0298 0.2835 +10045TIP3 H152154 1.538 0.037 2.398 0.5480 -1.4087 0.3624 +10045TIP3 H252155 1.489 0.059 2.256 1.5312 -0.7302 0.1185 +10046TIP3 OH252156 2.321 4.912 6.680 0.2842 -0.0348 0.1737 +10046TIP3 H152157 2.264 4.984 6.708 -1.7567 -1.0174 -1.1873 +10046TIP3 H252158 2.299 4.900 6.587 0.5366 -2.4156 0.3758 +10047TIP3 OH252159 1.196 6.518 8.620 0.3417 -0.4208 0.0956 +10047TIP3 H152160 1.245 6.481 8.694 1.9411 -0.6075 -1.0081 +10047TIP3 H252161 1.151 6.594 8.657 -1.2578 -2.1475 1.9147 +10048TIP3 OH252162 5.836 5.035 2.502 -0.7482 0.1727 -0.0962 +10048TIP3 H152163 5.759 5.033 2.560 -0.2922 -0.1026 0.5083 +10048TIP3 H252164 5.897 5.095 2.544 0.1946 -1.1550 0.5148 +10049TIP3 OH252165 6.376 4.464 1.304 0.3125 0.1354 0.4477 +10049TIP3 H152166 6.341 4.376 1.294 0.4107 0.0479 0.8805 +10049TIP3 H252167 6.359 4.506 1.220 1.6658 -0.7884 -0.3412 +10050TIP3 OH252168 1.932 4.653 0.393 -0.1031 0.6785 -0.1436 +10050TIP3 H152169 1.898 4.564 0.395 0.0420 0.5912 -1.2854 +10050TIP3 H252170 1.925 4.680 0.302 0.3012 1.6665 0.1034 +10051TIP3 OH252171 5.552 0.948 9.726 1.0128 0.3804 -0.4011 +10051TIP3 H152172 5.589 0.947 9.638 -0.0101 0.9611 -0.8555 +10051TIP3 H252173 5.481 0.884 9.722 0.6507 0.7646 -0.1462 +10052TIP3 OH252174 6.794 1.673 8.366 0.2086 0.4676 -0.2057 +10052TIP3 H152175 6.724 1.662 8.430 0.5652 2.3203 0.5569 +10052TIP3 H252176 6.763 1.627 8.288 -1.5538 0.6619 0.3475 +10053TIP3 OH252177 1.373 6.905 7.176 -0.7205 0.2298 -0.3092 +10053TIP3 H152178 1.411 6.981 7.132 -1.0922 0.8662 0.4370 +10053TIP3 H252179 1.403 6.913 7.267 -1.5120 -0.0194 -0.0199 +10054TIP3 OH252180 2.248 5.355 0.077 0.3646 0.2526 -1.0611 +10054TIP3 H152181 2.269 5.448 0.068 1.0902 0.0357 -1.7208 +10054TIP3 H252182 2.325 5.310 0.042 -0.2888 -0.5941 -1.4241 +10055TIP3 OH252183 7.222 0.298 6.276 0.6906 0.1710 -0.1209 +10055TIP3 H152184 7.216 0.209 6.311 1.3490 0.7949 1.6877 +10055TIP3 H252185 7.313 0.324 6.290 0.8123 0.7416 -1.7200 +10056TIP3 OH252186 4.871 4.609 8.931 -0.6022 -0.0727 -0.8382 +10056TIP3 H152187 4.946 4.668 8.930 -0.0595 -0.7359 -0.0750 +10056TIP3 H252188 4.900 4.533 8.880 -1.0432 0.0067 -1.2137 +10057TIP3 OH252189 0.725 1.924 0.490 -0.0072 0.0591 0.3247 +10057TIP3 H152190 0.645 1.902 0.441 -0.3963 2.7429 -0.3736 +10057TIP3 H252191 0.782 1.848 0.477 -1.1147 -0.4763 -2.0798 +10058TIP3 OH252192 5.539 4.265 2.693 -0.2573 -0.0634 -0.4256 +10058TIP3 H152193 5.498 4.247 2.778 -1.1003 -0.5212 -0.9129 +10058TIP3 H252194 5.633 4.256 2.709 -0.3009 1.2060 0.7717 +10059TIP3 OH252195 6.383 6.795 3.512 -0.1518 -0.1297 0.2439 +10059TIP3 H152196 6.419 6.837 3.591 0.5070 2.7506 -1.4391 +10059TIP3 H252197 6.348 6.712 3.543 0.6907 0.5698 3.4465 +10060TIP3 OH252198 6.489 7.301 0.297 -0.7127 -0.3943 0.3860 +10060TIP3 H152199 6.508 7.208 0.307 -0.1904 -0.2370 0.8676 +10060TIP3 H252200 6.535 7.327 0.217 -0.6131 -0.4805 0.4164 +10061TIP3 OH252201 7.413 5.552 9.068 -0.4410 0.0962 0.1746 +10061TIP3 H152202 7.329 5.509 9.053 0.1100 -1.1264 0.4416 +10061TIP3 H252203 7.437 5.590 8.983 -0.0504 -1.8133 -0.6244 +10062TIP3 OH252204 6.056 5.576 8.045 0.5354 -0.5128 -0.2834 +10062TIP3 H152205 5.986 5.513 8.061 1.0115 -0.9510 0.1369 +10062TIP3 H252206 6.012 5.654 8.012 -0.3349 -0.1892 1.5142 +10063TIP3 OH252207 2.017 5.473 8.428 1.0566 -0.1108 1.1255 +10063TIP3 H152208 2.015 5.457 8.333 2.2311 -2.4973 1.4276 +10063TIP3 H252209 1.954 5.544 8.441 1.3534 0.7582 -1.5035 +10064TIP3 OH252210 7.210 1.917 9.405 0.6363 -0.6725 -0.5317 +10064TIP3 H152211 7.283 1.865 9.371 1.7229 0.7154 -0.4014 +10064TIP3 H252212 7.237 1.942 9.493 -0.6959 -1.4181 0.1182 +10065TIP3 OH252213 2.686 5.519 9.544 -0.9367 0.2013 0.1439 +10065TIP3 H152214 2.692 5.431 9.581 -1.1779 -0.1832 -0.7293 +10065TIP3 H252215 2.640 5.569 9.611 0.3851 0.0167 1.2471 +10066TIP3 OH252216 6.706 5.391 9.852 -0.3069 -0.4144 -0.0924 +10066TIP3 H152217 6.628 5.341 9.828 0.9555 -2.1516 -0.7584 +10066TIP3 H252218 6.718 5.373 9.945 -0.2075 -0.8757 -0.1909 +10067TIP3 OH252219 3.229 3.152 6.614 0.4387 0.1510 0.7407 +10067TIP3 H152220 3.276 3.186 6.537 0.7334 -0.3647 0.6854 +10067TIP3 H252221 3.187 3.228 6.652 -0.1855 0.3367 -0.2629 +10068TIP3 OH252222 5.693 1.999 1.228 -0.1152 -0.2295 -0.5146 +10068TIP3 H152223 5.635 1.968 1.297 0.3985 -2.4400 -0.9942 +10068TIP3 H252224 5.781 1.980 1.261 0.4924 3.2642 0.3061 +10069TIP3 OH252225 2.663 1.471 1.888 0.4225 -0.2736 0.2499 +10069TIP3 H152226 2.634 1.408 1.954 3.6814 -1.5478 0.6750 +10069TIP3 H252227 2.652 1.425 1.805 0.3263 -0.3777 0.3200 +10070TIP3 OH252228 2.103 5.068 0.713 -0.2669 0.5927 -0.4396 +10070TIP3 H152229 2.187 5.103 0.743 0.1004 0.2692 -1.0768 +10070TIP3 H252230 2.119 4.975 0.700 -1.2391 0.1440 1.2448 +10071TIP3 OH252231 4.491 0.463 2.275 -0.6845 -0.0958 0.1332 +10071TIP3 H152232 4.527 0.444 2.188 -0.5292 0.4268 0.0789 +10071TIP3 H252233 4.417 0.521 2.258 0.0280 0.9300 0.4103 +10072TIP3 OH252234 3.198 5.784 0.821 -0.1486 0.9367 -1.0383 +10072TIP3 H152235 3.273 5.750 0.773 1.4310 0.8624 1.3521 +10072TIP3 H252236 3.134 5.713 0.819 2.1745 -1.5251 1.8570 +10073TIP3 OH252237 2.178 3.337 0.635 0.1336 -0.1584 -0.9578 +10073TIP3 H152238 2.112 3.356 0.569 -0.0776 0.5711 -0.5455 +10073TIP3 H252239 2.188 3.418 0.684 0.7337 -0.5052 -0.4812 +10074TIP3 OH252240 0.978 1.324 0.414 0.3941 0.1372 -0.2094 +10074TIP3 H152241 1.040 1.353 0.481 -0.1071 1.0107 -0.1028 +10074TIP3 H252242 0.909 1.279 0.462 0.0475 0.7414 -0.1312 +10075TIP3 OH252243 3.958 6.595 9.757 -0.2374 0.3105 -0.1311 +10075TIP3 H152244 3.946 6.511 9.801 1.5935 0.5625 0.9350 +10075TIP3 H252245 4.051 6.597 9.733 -0.9897 0.4738 -3.5258 +10076TIP3 OH252246 3.036 4.575 2.345 0.7981 0.4574 -0.5129 +10076TIP3 H152247 3.096 4.527 2.401 -0.4483 0.7981 1.1870 +10076TIP3 H252248 2.958 4.589 2.399 -0.4449 0.8651 -2.3094 +10077TIP3 OH252249 1.480 5.002 7.335 -0.1584 -0.0417 -0.1271 +10077TIP3 H152250 1.428 5.052 7.397 1.6305 -0.3331 1.7035 +10077TIP3 H252251 1.448 4.912 7.345 0.9672 -0.3024 1.3476 +10078TIP3 OH252252 5.802 2.442 6.927 -0.1240 0.7178 0.1169 +10078TIP3 H152253 5.865 2.466 6.995 -1.1473 -0.8101 1.7327 +10078TIP3 H252254 5.726 2.498 6.944 0.7166 2.5380 -1.8055 +10079TIP3 OH252255 5.641 2.253 1.369 -0.0144 0.1615 -0.3205 +10079TIP3 H152256 5.696 2.264 1.447 1.6902 1.3920 -1.6078 +10079TIP3 H252257 5.664 2.167 1.336 1.1704 0.6482 -0.8245 +10080TIP3 OH252258 6.226 6.992 2.612 0.5497 -0.0633 -0.0227 +10080TIP3 H152259 6.269 6.930 2.670 -0.3988 -0.3557 0.3861 +10080TIP3 H252260 6.285 7.000 2.537 1.3535 -0.3669 0.5643 +10081TIP3 OH252261 6.744 3.895 8.768 -0.1651 0.2443 0.1767 +10081TIP3 H152262 6.766 3.830 8.834 -0.2061 -0.6773 -0.6949 +10081TIP3 H252263 6.694 3.847 8.702 -0.9049 1.3420 -0.0857 +10082TIP3 OH252264 7.198 0.639 0.493 -0.3298 -0.1387 -0.3613 +10082TIP3 H152265 7.179 0.732 0.479 0.3762 -0.1219 -1.2401 +10082TIP3 H252266 7.278 0.638 0.545 0.2913 -0.2530 -1.2990 +10083TIP3 OH252267 2.995 0.243 7.475 0.4199 -0.2786 -0.9698 +10083TIP3 H152268 2.997 0.244 7.379 -0.9528 2.2190 -1.0399 +10083TIP3 H252269 3.032 0.327 7.501 2.8047 -1.7473 0.8614 +10084TIP3 OH252270 0.121 6.724 8.930 -0.9574 -0.6608 -0.0023 +10084TIP3 H152271 0.053 6.686 8.985 0.0678 -1.3953 0.8005 +10084TIP3 H252272 0.202 6.715 8.981 0.1232 -1.7726 -1.7743 +10085TIP3 OH252273 3.651 5.912 3.306 -0.3713 0.5212 -0.0487 +10085TIP3 H152274 3.723 5.974 3.317 -0.8321 1.3682 -1.4623 +10085TIP3 H252275 3.572 5.964 3.323 -0.6937 -0.2555 0.9288 +10086TIP3 OH252276 3.026 1.645 8.948 0.2165 0.0268 0.1282 +10086TIP3 H152277 3.077 1.668 8.870 -0.8877 0.9800 -0.3339 +10086TIP3 H252278 2.967 1.576 8.918 1.8460 -1.7956 0.9086 +10087TIP3 OH252279 4.127 3.879 1.528 -0.2797 -0.3492 0.5253 +10087TIP3 H152280 4.134 3.861 1.622 0.5317 0.0397 0.5425 +10087TIP3 H252281 4.198 3.828 1.488 0.4658 0.8298 0.3132 +10088TIP3 OH252282 2.000 6.539 0.451 -0.2314 0.4151 0.1872 +10088TIP3 H152283 2.036 6.567 0.536 -1.3487 2.6825 -0.0004 +10088TIP3 H252284 1.930 6.602 0.433 -2.1897 -1.9125 -0.9480 +10089TIP3 OH252285 7.128 7.253 9.554 -0.2769 0.5263 0.3712 +10089TIP3 H152286 7.036 7.270 9.576 -0.0771 1.2345 0.6861 +10089TIP3 H252287 7.175 7.329 9.588 0.4820 -0.0291 0.5807 +10090TIP3 OH252288 5.572 1.323 8.724 -0.1502 -0.4210 -0.2480 +10090TIP3 H152289 5.583 1.410 8.685 -2.1219 -0.3356 -0.6978 +10090TIP3 H252290 5.484 1.296 8.699 0.9681 -3.2635 -1.4788 +10091TIP3 OH252291 1.366 7.114 1.783 0.3066 -0.2709 0.4496 +10091TIP3 H152292 1.422 7.185 1.750 -0.5101 1.0763 1.8690 +10091TIP3 H252293 1.409 7.084 1.862 0.0075 -0.5348 0.5137 +10092TIP3 OH252294 3.688 4.920 8.155 -0.0907 0.4218 0.6293 +10092TIP3 H152295 3.679 4.853 8.088 -0.2507 1.9485 -0.9285 +10092TIP3 H252296 3.782 4.931 8.166 -0.0485 1.1459 -0.3829 +10093TIP3 OH252297 2.362 4.014 8.924 0.0305 0.7564 0.1300 +10093TIP3 H152298 2.455 4.016 8.904 0.3388 -1.0198 1.1883 +10093TIP3 H252299 2.355 4.062 9.007 0.1557 0.1228 0.5138 +10094TIP3 OH252300 2.029 7.391 2.211 0.3180 0.5083 -0.5278 +10094TIP3 H152301 1.999 7.392 2.120 0.3786 -0.6030 -0.5721 +10094TIP3 H252302 2.027 7.483 2.238 0.1138 0.8263 -1.5878 +10095TIP3 OH252303 6.660 3.268 7.027 0.2864 0.3980 -0.9102 +10095TIP3 H152304 6.571 3.278 7.058 0.7423 1.7750 0.0292 +10095TIP3 H252305 6.686 3.356 7.000 1.8487 0.3288 0.2314 +10096TIP3 OH252306 3.620 6.712 2.145 0.6143 0.3200 -0.2550 +10096TIP3 H152307 3.599 6.770 2.219 1.9549 0.0903 0.3406 +10096TIP3 H252308 3.678 6.764 2.089 1.8179 -0.3923 0.2764 +10097TIP3 OH252309 7.031 6.355 8.453 0.4367 0.4148 -0.2194 +10097TIP3 H152310 7.028 6.292 8.525 2.4612 1.1425 0.5743 +10097TIP3 H252311 7.125 6.362 8.432 -0.0161 1.0011 -2.2415 +10098TIP3 OH252312 2.122 7.158 0.120 -0.1527 0.6787 0.0942 +10098TIP3 H152313 2.086 7.099 0.053 -0.2774 -0.1179 0.8325 +10098TIP3 H252314 2.048 7.173 0.180 0.8834 -1.7610 2.1761 +10099TIP3 OH252315 0.667 1.889 8.169 0.3513 -0.2749 0.0587 +10099TIP3 H152316 0.716 1.953 8.116 -0.0752 -0.0720 -0.0988 +10099TIP3 H252317 0.614 1.841 8.106 1.4945 -1.5686 0.0313 +10100TIP3 OH252318 4.179 4.800 9.752 0.0406 -0.0215 -0.3516 +10100TIP3 H152319 4.092 4.797 9.713 -0.1480 -1.2023 0.1182 +10100TIP3 H252320 4.165 4.824 9.843 0.3244 0.9239 -0.5432 +10101TIP3 OH252321 2.874 3.773 0.143 -0.1125 -0.2161 0.0444 +10101TIP3 H152322 2.969 3.786 0.139 -0.2349 1.1438 0.7480 +10101TIP3 H252323 2.861 3.680 0.127 1.4654 -0.7696 1.6955 +10102TIP3 OH252324 1.589 3.182 2.724 -0.0137 -0.1395 0.3682 +10102TIP3 H152325 1.560 3.115 2.786 0.9120 -1.3022 -0.4119 +10102TIP3 H252326 1.601 3.136 2.642 -0.1956 1.1732 -0.4244 +10103TIP3 OH252327 6.393 2.513 1.223 0.6781 0.5517 0.2126 +10103TIP3 H152328 6.430 2.567 1.293 2.4969 1.1727 -1.1730 +10103TIP3 H252329 6.400 2.424 1.256 -0.0852 0.9347 1.5049 +10104TIP3 OH252330 6.735 4.165 8.729 -0.4927 -0.1645 -0.1810 +10104TIP3 H152331 6.658 4.115 8.757 0.4808 -0.7218 1.7014 +10104TIP3 H252332 6.801 4.099 8.709 -0.1026 0.3197 -0.5130 +10105TIP3 OH252333 4.260 3.656 1.390 -0.1441 0.0065 0.3846 +10105TIP3 H152334 4.225 3.609 1.313 -1.5656 -0.8966 1.5187 +10105TIP3 H252335 4.323 3.718 1.354 -0.5278 -0.6217 -1.4818 +10106TIP3 OH252336 3.728 1.975 9.967 -0.0359 0.6391 0.2604 +10106TIP3 H152337 3.814 1.932 9.970 -0.5911 -0.6794 -1.1067 +10106TIP3 H252338 3.747 2.067 9.949 1.0735 0.1895 -1.0291 +10107TIP3 OH252339 2.550 1.606 9.522 0.4029 -0.3675 0.8915 +10107TIP3 H152340 2.603 1.527 9.509 -0.5237 -0.8247 -0.2957 +10107TIP3 H252341 2.533 1.608 9.616 1.3263 -0.9920 1.0871 +10108TIP3 OH252342 3.199 3.168 1.022 -0.1542 0.5410 -0.2308 +10108TIP3 H152343 3.158 3.132 1.101 0.9072 -0.9750 -0.3430 +10108TIP3 H252344 3.281 3.120 1.013 -0.2455 0.6894 -2.2674 +10109TIP3 OH252345 1.111 2.181 1.983 -0.2672 -0.9782 0.2982 +10109TIP3 H152346 1.117 2.206 2.076 0.4041 1.6794 -0.3639 +10109TIP3 H252347 1.201 2.163 1.958 -0.0738 0.7111 -0.3634 +10110TIP3 OH252348 4.047 3.940 7.677 -0.1377 0.0036 0.2393 +10110TIP3 H152349 3.984 3.897 7.619 0.8615 -0.0939 -0.8030 +10110TIP3 H252350 4.113 3.873 7.695 -1.0171 -0.3436 2.4752 +10111TIP3 OH252351 1.232 4.900 2.530 -0.0199 0.2158 0.4148 +10111TIP3 H152352 1.194 4.814 2.517 1.8670 -0.5406 -0.4436 +10111TIP3 H252353 1.157 4.960 2.534 -1.3389 -1.4124 0.7842 +10112TIP3 OH252354 4.956 1.927 2.551 -0.4852 -0.0203 0.6137 +10112TIP3 H152355 4.878 1.887 2.589 -0.8352 0.6899 0.6769 +10112TIP3 H252356 5.027 1.906 2.611 -0.2285 -2.2687 -0.3945 +10113TIP3 OH252357 0.389 3.809 1.528 -0.1618 0.2178 0.3682 +10113TIP3 H152358 0.393 3.903 1.515 1.7211 0.1100 -0.1376 +10113TIP3 H252359 0.471 3.787 1.571 -1.2895 -1.0062 2.0074 +10114TIP3 OH252360 5.669 7.590 8.822 -0.0629 -0.4326 -0.0538 +10114TIP3 H152361 5.681 7.512 8.767 1.0229 -0.9926 0.9319 +10114TIP3 H252362 5.585 7.575 8.866 -2.1195 1.0446 -3.0796 +10115TIP3 OH252363 3.393 0.262 0.028 0.0440 -0.6641 -0.2725 +10115TIP3 H152364 3.475 0.247 -0.020 0.2518 2.0514 -0.9901 +10115TIP3 H252365 3.376 0.356 0.016 -1.9410 -0.6594 1.8470 +10116TIP3 OH252366 3.933 1.020 8.485 0.4113 0.2841 -0.0214 +10116TIP3 H152367 3.901 1.064 8.563 0.5048 -1.1009 0.8348 +10116TIP3 H252368 3.892 0.934 8.487 -1.4628 0.9641 -2.7820 +10117TIP3 OH252369 6.770 6.249 1.113 0.4160 -0.5949 0.4007 +10117TIP3 H152370 6.757 6.243 1.207 -1.6043 -1.1519 0.1379 +10117TIP3 H252371 6.817 6.332 1.099 -1.3084 0.6566 1.7227 +10118TIP3 OH252372 4.007 0.995 0.691 -0.3534 0.1959 -0.0120 +10118TIP3 H152373 4.097 0.976 0.717 -0.6999 -0.3315 0.8554 +10118TIP3 H252374 4.013 1.074 0.638 0.5051 0.8047 0.9552 +10119TIP3 OH252375 5.627 1.357 6.713 -0.2432 -0.7604 0.5852 +10119TIP3 H152376 5.668 1.444 6.708 1.2832 -1.3642 1.9114 +10119TIP3 H252377 5.623 1.328 6.622 0.9669 -0.0625 0.2821 +10120TIP3 OH252378 5.826 3.449 1.180 0.5167 0.5589 -0.2824 +10120TIP3 H152379 5.862 3.432 1.267 -4.4022 1.5537 2.2810 +10120TIP3 H252380 5.819 3.544 1.176 0.2211 0.4945 -1.6073 +10121TIP3 OH252381 6.192 5.637 0.467 -0.5230 0.4528 -0.5205 +10121TIP3 H152382 6.284 5.616 0.479 -0.0675 0.7006 -2.9982 +10121TIP3 H252383 6.165 5.679 0.549 0.6070 -2.5693 1.5699 +10122TIP3 OH252384 5.183 1.831 7.721 0.4970 0.0031 -0.1376 +10122TIP3 H152385 5.093 1.828 7.753 0.9226 -0.7769 1.0575 +10122TIP3 H252386 5.211 1.740 7.720 1.3668 0.2656 -0.2295 +10123TIP3 OH252387 0.821 3.837 6.687 -0.2672 0.9016 -0.0713 +10123TIP3 H152388 0.832 3.927 6.718 0.4995 1.7799 -2.6110 +10123TIP3 H252389 0.898 3.791 6.718 0.3651 1.6842 -0.4233 +10124TIP3 OH252390 2.887 5.554 1.131 -0.1643 -0.3931 1.0908 +10124TIP3 H152391 2.861 5.549 1.223 -2.8786 -0.2072 0.4255 +10124TIP3 H252392 2.908 5.646 1.117 -1.7018 -0.0109 1.1063 +10125TIP3 OH252393 7.096 3.846 8.520 0.4010 0.3217 -0.0888 +10125TIP3 H152394 7.031 3.777 8.510 0.8842 -0.4070 1.4312 +10125TIP3 H252395 7.156 3.833 8.446 0.2664 -0.6527 -0.0479 +10126TIP3 OH252396 4.547 6.100 1.471 -0.1591 -0.2908 0.3455 +10126TIP3 H152397 4.515 6.014 1.500 1.1975 -1.0978 -0.4332 +10126TIP3 H252398 4.511 6.161 1.534 -0.9868 -1.4583 1.0526 +10127TIP3 OH252399 6.318 6.429 0.655 0.3638 0.4077 0.8726 +10127TIP3 H152400 6.264 6.489 0.604 -1.2351 -2.5834 -1.2331 +10127TIP3 H252401 6.269 6.415 0.736 0.6930 1.6957 1.3367 +10128TIP3 OH252402 3.429 6.092 2.691 -0.1301 0.4072 0.0372 +10128TIP3 H152403 3.385 6.108 2.774 -0.2031 -0.2683 0.1378 +10128TIP3 H252404 3.494 6.162 2.684 -1.2501 1.4555 -0.1430 +10129TIP3 OH252405 3.935 6.256 1.526 -0.0891 -0.1125 -0.0570 +10129TIP3 H152406 3.926 6.295 1.613 0.3207 -0.2845 0.0640 +10129TIP3 H252407 3.886 6.315 1.469 0.3350 0.4564 0.1586 +10130TIP3 OH252408 3.744 3.378 8.626 0.0800 0.2266 0.3303 +10130TIP3 H152409 3.823 3.333 8.595 0.8988 2.4600 -1.0468 +10130TIP3 H252410 3.673 3.317 8.607 1.3002 -1.1716 0.0954 +10131TIP3 OH252411 3.866 3.711 6.511 0.2299 -0.3285 -0.7314 +10131TIP3 H152412 3.931 3.719 6.442 -0.7078 -0.9182 -1.7171 +10131TIP3 H252413 3.816 3.793 6.508 1.0849 0.2461 0.2166 +10132TIP3 OH252414 2.011 1.687 2.417 -0.7866 -0.4043 -0.3610 +10132TIP3 H152415 2.101 1.712 2.397 -0.9199 0.3934 0.0285 +10132TIP3 H252416 1.962 1.712 2.339 -1.1293 1.7528 0.4930 +10133TIP3 OH252417 0.190 6.694 7.268 0.1758 0.1227 -0.2376 +10133TIP3 H152418 0.169 6.613 7.223 -0.9513 -0.4741 1.3127 +10133TIP3 H252419 0.219 6.667 7.355 -0.8532 1.3917 0.5366 +10134TIP3 OH252420 1.474 3.863 1.374 -0.0461 0.0428 -0.8294 +10134TIP3 H152421 1.549 3.878 1.431 -0.3413 0.3914 -0.5260 +10134TIP3 H252422 1.433 3.783 1.409 -1.7316 1.6441 1.1286 +10135TIP3 OH252423 2.011 5.965 8.832 -0.0470 -0.0707 -0.2354 +10135TIP3 H152424 1.994 5.916 8.751 3.0889 0.2614 -1.2133 +10135TIP3 H252425 1.938 6.027 8.838 -1.1215 -1.0852 -1.9924 +10136TIP3 OH252426 7.475 2.651 7.940 0.0401 -0.0604 -0.6319 +10136TIP3 H152427 7.391 2.616 7.909 0.0292 -1.1072 0.5175 +10136TIP3 H252428 7.528 2.660 7.860 -0.4351 -1.4199 -1.1323 +10137TIP3 OH252429 3.463 6.366 2.050 -0.0595 -0.1398 0.1435 +10137TIP3 H152430 3.408 6.348 1.974 1.4264 -1.7967 -0.6099 +10137TIP3 H252431 3.434 6.452 2.081 -0.2860 0.8938 -2.6677 +10138TIP3 OH252432 1.865 5.535 2.359 -0.1621 0.0736 1.0095 +10138TIP3 H152433 1.872 5.629 2.372 -3.0059 0.3031 1.3292 +10138TIP3 H252434 1.808 5.524 2.284 0.1725 -1.4260 0.9275 +10139TIP3 OH252435 0.164 0.370 8.429 -0.5167 0.2304 -0.5846 +10139TIP3 H152436 0.216 0.340 8.503 -1.6895 0.6133 0.4288 +10139TIP3 H252437 0.161 0.295 8.370 1.3411 0.2703 -0.8075 +10140TIP3 OH252438 2.860 4.656 2.024 1.0340 0.2687 -0.3761 +10140TIP3 H152439 2.780 4.652 1.971 1.3713 -0.6284 -0.8430 +10140TIP3 H252440 2.855 4.579 2.081 1.1284 0.7199 0.2450 +10141TIP3 OH252441 7.143 2.149 8.709 -0.3062 0.0361 -0.0457 +10141TIP3 H152442 7.075 2.216 8.701 -0.9827 -0.7110 -0.6618 +10141TIP3 H252443 7.218 2.196 8.746 -0.9658 0.9957 0.1193 +10142TIP3 OH252444 1.026 6.922 1.691 -0.5807 -0.4361 0.3193 +10142TIP3 H152445 1.015 6.970 1.773 -0.6282 0.1659 -0.0280 +10142TIP3 H252446 0.993 6.982 1.624 1.5316 0.0231 -0.3944 +10143TIP3 OH252447 1.145 4.190 7.355 -0.2120 0.2503 -0.1428 +10143TIP3 H152448 1.119 4.216 7.268 0.4983 0.6968 -0.2299 +10143TIP3 H252449 1.112 4.259 7.413 1.1422 1.0836 -0.3079 +10144TIP3 OH252450 2.322 3.678 2.110 -0.2974 -0.0929 0.2461 +10144TIP3 H152451 2.413 3.653 2.096 -0.4573 -1.9739 2.0497 +10144TIP3 H252452 2.321 3.717 2.197 -1.3201 -0.9149 0.6290 +10145TIP3 OH252453 6.919 3.185 1.066 -0.1445 0.1045 -0.0836 +10145TIP3 H152454 6.904 3.095 1.036 0.8626 0.4440 -1.7412 +10145TIP3 H252455 6.929 3.177 1.161 -0.4093 -1.4854 -0.1512 +10146TIP3 OH252456 7.099 2.043 1.993 -0.0368 0.0515 -0.0811 +10146TIP3 H152457 7.019 2.083 2.026 0.8354 0.6503 1.4175 +10146TIP3 H252458 7.137 2.109 1.935 -0.5561 -0.1833 -0.6927 +10147TIP3 OH252459 0.173 4.086 2.781 -0.0775 0.3674 0.0972 +10147TIP3 H152460 0.180 4.156 2.846 2.6093 1.9244 -1.7068 +10147TIP3 H252461 0.210 4.009 2.825 -1.6185 0.3958 1.5638 +10148TIP3 OH252462 3.817 2.223 9.977 -0.1946 -0.2337 -0.4038 +10148TIP3 H152463 3.754 2.295 9.975 0.6316 0.5867 1.2559 +10148TIP3 H252464 3.895 2.259 9.934 0.2879 -0.0471 0.6060 +10149TIP3 OH252465 3.606 6.221 9.348 -1.0544 0.0460 -0.1635 +10149TIP3 H152466 3.650 6.159 9.289 0.5758 0.3812 0.6357 +10149TIP3 H252467 3.584 6.168 9.425 -1.3959 0.0511 -0.2550 +10150TIP3 OH252468 3.445 7.317 1.121 0.0202 0.5509 -0.2089 +10150TIP3 H152469 3.525 7.329 1.173 0.2387 -1.4560 0.0180 +10150TIP3 H252470 3.476 7.279 1.038 -0.7645 -2.5987 0.7816 +10151TIP3 OH252471 4.243 6.755 9.065 -0.1606 0.1729 -0.1305 +10151TIP3 H152472 4.171 6.797 9.017 -0.9781 0.3495 1.2019 +10151TIP3 H252473 4.322 6.792 9.027 -0.7938 0.7800 -0.9001 +10152TIP3 OH252474 1.930 3.457 9.803 0.6915 0.2623 0.2904 +10152TIP3 H152475 1.886 3.460 9.888 -2.0038 1.0883 -1.0266 +10152TIP3 H252476 1.862 3.434 9.740 2.5816 -0.3280 -1.7078 +10153TIP3 OH252477 1.476 4.055 9.132 0.3429 0.3590 -0.3067 +10153TIP3 H152478 1.487 3.966 9.166 1.3285 0.1419 -1.1693 +10153TIP3 H252479 1.409 4.046 9.064 0.0881 0.3750 -0.0617 +10154TIP3 OH252480 1.386 5.626 7.265 0.2673 0.4970 0.1049 +10154TIP3 H152481 1.472 5.586 7.252 0.7739 2.3122 -3.1595 +10154TIP3 H252482 1.329 5.552 7.288 2.4441 -0.9011 1.3463 +10155TIP3 OH252483 2.035 1.029 0.062 0.8003 0.4834 -0.3410 +10155TIP3 H152484 2.115 1.058 0.018 0.2822 -0.3541 -1.9267 +10155TIP3 H252485 1.965 1.076 0.018 0.0848 -1.9154 -1.9666 +10156TIP3 OH252486 6.101 2.913 8.931 0.1142 0.5226 0.0528 +10156TIP3 H152487 6.143 2.948 9.009 2.7239 -0.8904 -0.6010 +10156TIP3 H252488 6.133 2.823 8.925 0.4521 0.7433 -2.9247 +10157TIP3 OH252489 1.001 4.210 9.359 0.2867 0.4279 -0.0584 +10157TIP3 H152490 1.049 4.201 9.441 -0.6418 -2.4623 0.2808 +10157TIP3 H252491 1.038 4.143 9.302 -1.3332 0.1151 -0.8076 +10158TIP3 OH252492 4.657 1.472 9.852 -0.2958 -0.0983 0.2762 +10158TIP3 H152493 4.570 1.432 9.847 0.5224 -1.9752 0.2974 +10158TIP3 H252494 4.658 1.518 9.936 -2.0543 2.0545 -0.7465 +10159TIP3 OH252495 3.371 3.333 2.088 -0.2541 0.0561 0.1995 +10159TIP3 H152496 3.400 3.322 1.998 -0.8313 -2.3713 0.2313 +10159TIP3 H252497 3.365 3.244 2.122 -0.6353 0.8803 2.4568 +10160TIP3 OH252498 6.404 2.311 7.868 -0.4397 0.6748 0.2202 +10160TIP3 H152499 6.396 2.230 7.917 0.6486 0.7069 0.4873 +10160TIP3 H252500 6.314 2.335 7.846 -0.8770 0.1134 1.2994 +10161TIP3 OH252501 3.596 1.159 7.135 -0.0955 -0.0215 -0.2597 +10161TIP3 H152502 3.517 1.209 7.155 0.9801 1.4870 0.4069 +10161TIP3 H252503 3.609 1.171 7.041 -0.5389 -0.1134 -0.3340 +10162TIP3 OH252504 7.560 2.890 7.224 0.3591 0.0357 -0.2125 +10162TIP3 H152505 7.626 2.824 7.204 -0.4667 -1.2752 1.1195 +10162TIP3 H252506 7.489 2.872 7.161 -0.1199 -0.7942 0.5319 +10163TIP3 OH252507 2.494 7.594 7.441 -0.2965 -0.4015 -0.0986 +10163TIP3 H152508 2.522 7.596 7.532 -1.2311 -1.3990 0.2325 +10163TIP3 H252509 2.464 7.504 7.427 0.5714 -0.4927 -1.6254 +10164TIP3 OH252510 0.235 1.455 0.947 0.4221 0.1695 0.0669 +10164TIP3 H152511 0.220 1.369 0.986 -1.9520 0.5823 0.2255 +10164TIP3 H252512 0.148 1.495 0.944 1.3584 2.2745 -0.7002 +10165TIP3 OH252513 6.522 6.781 7.425 -0.5049 0.3376 -0.1175 +10165TIP3 H152514 6.568 6.865 7.422 0.8491 -0.4051 -1.6862 +10165TIP3 H252515 6.592 6.716 7.419 -1.6903 -0.8448 -2.5050 +10166TIP3 OH252516 0.077 1.431 8.557 -0.0526 0.7583 0.2143 +10166TIP3 H152517 0.017 1.495 8.518 0.9002 1.2730 -0.4389 +10166TIP3 H252518 0.049 1.347 8.521 -0.7408 0.9152 0.3680 +10167TIP3 OH252519 0.109 1.737 0.608 -0.0588 0.5479 -0.4576 +10167TIP3 H152520 0.171 1.775 0.546 -0.7766 0.6834 -1.1133 +10167TIP3 H252521 0.148 1.753 0.694 -0.3573 2.8487 -0.6862 +10168TIP3 OH252522 4.662 5.833 7.016 -0.1823 0.5461 -0.2705 +10168TIP3 H152523 4.633 5.760 7.070 -0.3264 0.3504 -0.6057 +10168TIP3 H252524 4.750 5.810 6.988 0.5719 1.4366 1.2704 +10169TIP3 OH252525 5.227 6.960 9.686 -0.2120 0.2470 -0.1548 +10169TIP3 H152526 5.310 7.002 9.711 0.6197 -0.4094 -1.6784 +10169TIP3 H252527 5.233 6.951 9.591 -1.4249 -1.1120 -0.1319 +10170TIP3 OH252528 2.503 2.381 8.784 -0.2666 0.2959 -0.6191 +10170TIP3 H152529 2.497 2.464 8.831 1.5401 -0.0091 0.2365 +10170TIP3 H252530 2.416 2.341 8.795 -0.4885 1.0996 0.8069 +10171TIP3 OH252531 7.166 2.917 9.594 0.0677 -0.1098 0.4899 +10171TIP3 H152532 7.207 2.842 9.550 -0.7084 -1.0460 1.3170 +10171TIP3 H252533 7.145 2.977 9.523 1.7428 -0.1421 -0.0816 +10172TIP3 OH252534 1.268 6.762 3.068 0.1409 0.5808 -0.4906 +10172TIP3 H152535 1.236 6.839 3.116 1.4034 0.8340 -0.0058 +10172TIP3 H252536 1.210 6.691 3.094 -2.0553 1.6563 -2.1658 +10173TIP3 OH252537 6.307 6.671 9.282 -0.0846 0.4747 0.0044 +10173TIP3 H152538 6.365 6.737 9.320 1.3080 -0.0243 -1.1623 +10173TIP3 H252539 6.222 6.687 9.324 0.5646 2.0578 0.8149 +10174TIP3 OH252540 1.744 0.742 6.720 -0.3681 0.2321 -0.5426 +10174TIP3 H152541 1.679 0.678 6.692 -1.2850 -0.4139 2.6462 +10174TIP3 H252542 1.693 0.822 6.736 0.0006 0.3895 -0.1437 +10175TIP3 OH252543 3.967 5.166 8.789 -0.2392 -0.0445 -0.3190 +10175TIP3 H152544 3.910 5.220 8.844 1.3351 -1.4935 3.0322 +10175TIP3 H252545 4.054 5.203 8.802 0.4477 -1.6231 -0.2077 +10176TIP3 OH252546 1.585 2.880 7.604 0.0267 0.2896 -0.2137 +10176TIP3 H152547 1.548 2.816 7.665 0.6467 -0.1643 -0.3086 +10176TIP3 H252548 1.672 2.898 7.638 0.4442 -0.0920 -1.0424 +10177TIP3 OH252549 6.256 3.202 1.598 -0.4751 0.0523 -0.3585 +10177TIP3 H152550 6.257 3.154 1.515 -0.3375 0.2726 -0.4858 +10177TIP3 H252551 6.191 3.157 1.652 -0.1935 -0.4123 -0.3994 +10178TIP3 OH252552 2.332 5.604 9.626 0.0894 -0.4041 -0.2184 +10178TIP3 H152553 2.420 5.623 9.660 0.1309 -1.5205 0.3312 +10178TIP3 H252554 2.333 5.510 9.609 -1.0757 -0.4662 -0.0110 +10179TIP3 OH252555 5.265 6.516 8.282 0.3544 -0.1047 -0.2142 +10179TIP3 H152556 5.327 6.471 8.223 0.2301 0.4269 -0.7645 +10179TIP3 H252557 5.310 6.597 8.305 0.2739 -0.1761 0.1895 +10180TIP3 OH252558 1.800 1.670 7.842 0.2794 -0.2045 0.4019 +10180TIP3 H152559 1.871 1.607 7.832 1.2874 1.1245 -1.4315 +10180TIP3 H252560 1.786 1.705 7.753 -2.1820 0.1184 0.8344 +10181TIP3 OH252561 6.535 1.475 3.283 -0.1028 -0.1834 0.9113 +10181TIP3 H152562 6.497 1.388 3.299 -0.7493 -0.1189 -0.1491 +10181TIP3 H252563 6.623 1.456 3.249 -0.5577 -0.4839 -0.1629 +10182TIP3 OH252564 0.877 3.241 7.855 -0.8705 -0.2418 0.4723 +10182TIP3 H152565 0.848 3.234 7.764 -1.3789 -2.3458 0.7622 +10182TIP3 H252566 0.929 3.163 7.871 2.0120 1.6396 1.1056 +10183TIP3 OH252567 3.100 4.725 0.433 -0.2338 0.1841 -0.1731 +10183TIP3 H152568 3.120 4.702 0.524 -0.3663 0.8199 0.0161 +10183TIP3 H252569 3.076 4.817 0.436 -0.6116 0.1102 -0.7983 +10184TIP3 OH252570 4.404 5.223 2.734 0.1058 -0.7122 -0.4713 +10184TIP3 H152571 4.315 5.253 2.718 -0.0571 -0.9839 -0.0891 +10184TIP3 H252572 4.394 5.144 2.788 0.5315 -1.2590 -1.1597 +10185TIP3 OH252573 1.873 7.154 1.480 -0.3166 -0.2250 -0.2615 +10185TIP3 H152574 1.789 7.114 1.457 -0.5308 0.1367 -0.1115 +10185TIP3 H252575 1.867 7.170 1.574 -0.6301 1.0771 -0.4845 +10186TIP3 OH252576 2.551 1.297 1.701 0.1440 -0.6098 0.0996 +10186TIP3 H152577 2.547 1.263 1.612 -0.1967 0.0546 -0.1473 +10186TIP3 H252578 2.460 1.303 1.729 0.2475 -0.7651 0.4759 +10187TIP3 OH252579 1.447 0.459 2.634 -0.5893 -0.7748 -0.6580 +10187TIP3 H152580 1.380 0.507 2.682 -0.4082 -1.4221 0.2789 +10187TIP3 H252581 1.399 0.409 2.568 -0.7331 1.0548 -2.0003 +10188TIP3 OH252582 7.308 2.577 8.726 0.5599 0.0543 0.2298 +10188TIP3 H152583 7.239 2.587 8.790 0.8623 -1.5618 0.8725 +10188TIP3 H252584 7.265 2.589 8.641 0.1578 2.1822 0.6865 +10189TIP3 OH252585 3.407 3.913 2.086 -0.3163 -0.3416 -0.1356 +10189TIP3 H152586 3.361 3.844 2.039 0.5567 -0.4773 -0.8170 +10189TIP3 H252587 3.471 3.867 2.140 0.3484 -0.0753 -0.6808 +10190TIP3 OH252588 3.253 7.311 7.235 0.5108 -0.3132 0.2925 +10190TIP3 H152589 3.240 7.237 7.176 0.3354 -1.4094 1.6685 +10190TIP3 H252590 3.336 7.292 7.279 0.5411 0.3839 0.5451 +10191TIP3 OH252591 5.161 1.184 6.893 0.2116 0.3479 0.3713 +10191TIP3 H152592 5.084 1.127 6.901 0.1102 0.5646 1.0972 +10191TIP3 H252593 5.205 1.155 6.813 1.3225 -2.1679 1.7781 +10192TIP3 OH252594 6.771 1.378 9.516 -0.2822 -0.0294 0.0953 +10192TIP3 H152595 6.862 1.349 9.528 0.1406 0.7617 -1.0646 +10192TIP3 H252596 6.775 1.473 9.520 -0.7268 0.1223 -1.9139 +10193TIP3 OH252597 5.760 7.164 8.888 0.2040 0.0145 -0.0046 +10193TIP3 H152598 5.851 7.189 8.905 0.1142 0.2465 0.1388 +10193TIP3 H252599 5.746 7.088 8.945 0.1779 0.2413 0.2935 +10194TIP3 OH252600 0.963 1.879 2.792 0.0596 0.0668 0.0677 +10194TIP3 H152601 0.911 1.917 2.721 -0.0775 -0.3473 -0.0580 +10194TIP3 H252602 0.995 1.954 2.841 -0.6661 0.3310 0.1518 +10195TIP3 OH252603 6.719 0.886 7.522 0.2113 -0.1480 -0.0827 +10195TIP3 H152604 6.667 0.832 7.462 -0.8782 0.2570 0.4666 +10195TIP3 H252605 6.672 0.969 7.526 1.6698 0.7302 -0.6280 +10196TIP3 OH252606 7.492 5.960 2.299 -0.6020 0.0547 -0.4295 +10196TIP3 H152607 7.562 5.966 2.364 0.0245 -0.5886 -1.0280 +10196TIP3 H252608 7.534 5.920 2.222 -0.8996 2.2519 -1.8198 +10197TIP3 OH252609 3.431 3.074 0.063 0.0602 -0.0309 -0.5799 +10197TIP3 H152610 3.426 3.116 -0.023 3.7953 2.3675 0.1480 +10197TIP3 H252611 3.440 3.146 0.125 -4.0774 -1.5724 2.2295 +10198TIP3 OH252612 1.198 2.220 1.487 0.8464 0.1192 -0.0785 +10198TIP3 H152613 1.145 2.219 1.408 -0.8314 -0.2759 0.9920 +10198TIP3 H252614 1.139 2.252 1.555 1.8202 -0.8354 1.2831 +10199TIP3 OH252615 1.876 3.269 2.480 0.6051 1.2032 0.2861 +10199TIP3 H152616 1.787 3.301 2.462 0.8236 0.2273 -3.4574 +10199TIP3 H252617 1.863 3.178 2.508 0.3538 0.8348 -0.9268 +10200TIP3 OH252618 6.163 3.676 7.004 -0.3773 -0.1708 -0.1065 +10200TIP3 H152619 6.239 3.630 6.970 1.1078 -0.4264 3.1302 +10200TIP3 H252620 6.166 3.762 6.962 2.1411 0.0447 0.3279 +10201TIP3 OH252621 4.411 7.206 8.873 -0.9342 0.1154 -0.0537 +10201TIP3 H152622 4.402 7.202 8.969 -0.1527 -0.3410 0.0056 +10201TIP3 H252623 4.361 7.284 8.848 -1.3984 0.0684 0.6910 +10202TIP3 OH252624 3.584 4.152 8.977 -0.6537 -0.0385 0.5420 +10202TIP3 H152625 3.638 4.085 9.017 0.5361 -0.2185 -1.2342 +10202TIP3 H252626 3.519 4.104 8.926 -0.3917 0.1304 0.0331 +10203TIP3 OH252627 1.567 3.308 7.892 -0.2144 -0.1094 -0.0348 +10203TIP3 H152628 1.576 3.293 7.798 -1.3715 -0.2568 -0.1351 +10203TIP3 H252629 1.562 3.221 7.930 -0.8488 -0.0462 0.0379 +10204TIP3 OH252630 3.238 6.848 7.454 -0.8339 -0.6586 0.1206 +10204TIP3 H152631 3.316 6.833 7.402 -0.9395 -1.1811 0.1051 +10204TIP3 H252632 3.166 6.847 7.391 -0.7960 0.5082 0.0415 +10205TIP3 OH252633 3.783 1.019 6.735 -0.3921 -0.4338 -0.0559 +10205TIP3 H152634 3.741 0.974 6.661 1.1677 -0.2080 -1.1357 +10205TIP3 H252635 3.726 1.094 6.753 0.8434 1.5080 -3.3468 +10206TIP3 OH252636 4.605 3.774 0.163 0.4245 0.2540 -0.3495 +10206TIP3 H152637 4.523 3.799 0.119 0.0960 -1.2443 -0.6634 +10206TIP3 H252638 4.617 3.841 0.230 -1.3613 0.2320 0.0628 +10207TIP3 OH252639 6.626 5.881 2.965 0.2612 -0.6409 -0.5187 +10207TIP3 H152640 6.642 5.794 3.001 1.3139 0.7070 2.6949 +10207TIP3 H252641 6.532 5.893 2.973 0.3029 -0.9146 0.6332 +10208TIP3 OH252642 0.782 7.501 7.637 0.6890 -0.1161 0.1259 +10208TIP3 H152643 0.807 7.451 7.559 3.8467 1.3169 0.0447 +10208TIP3 H252644 0.725 7.571 7.604 1.2846 -0.0418 -0.7924 +10209TIP3 OH252645 5.965 6.152 9.514 0.7660 -0.1113 0.1982 +10209TIP3 H152646 5.932 6.130 9.428 0.2832 -1.5283 0.7176 +10209TIP3 H252647 5.926 6.237 9.534 -0.0442 -0.3061 -0.5044 +10210TIP3 OH252648 6.167 6.667 3.337 0.2044 -0.2323 0.0524 +10210TIP3 H152649 6.172 6.575 3.309 -0.9688 -0.1822 -0.3639 +10210TIP3 H252650 6.105 6.667 3.410 1.4422 0.0021 1.1417 +10211TIP3 OH252651 1.078 4.747 9.482 -0.1328 -0.5393 0.2708 +10211TIP3 H152652 1.087 4.690 9.406 2.9655 1.1059 -0.7829 +10211TIP3 H252653 1.118 4.697 9.554 0.0532 -0.7850 0.0027 +10212TIP3 OH252654 3.813 4.579 9.184 0.2970 -0.0400 0.4953 +10212TIP3 H152655 3.759 4.522 9.130 -2.1151 0.5715 2.1158 +10212TIP3 H252656 3.894 4.589 9.134 -1.1732 -0.7191 -2.2412 +10213TIP3 OH252657 6.645 0.747 1.443 0.4524 -0.2860 -0.1620 +10213TIP3 H152658 6.553 0.774 1.451 0.4018 0.0090 -1.5787 +10213TIP3 H252659 6.694 0.828 1.456 0.4253 -0.0821 -1.2595 +10214TIP3 OH252660 3.352 6.665 1.198 -0.1534 0.3497 0.5319 +10214TIP3 H152661 3.305 6.713 1.266 0.8346 -1.7963 2.8713 +10214TIP3 H252662 3.442 6.696 1.205 -0.0027 -0.0448 0.3746 +10215TIP3 OH252663 4.988 0.483 2.732 -0.4642 -0.5170 -0.1472 +10215TIP3 H152664 5.036 0.408 2.696 1.0485 0.2591 0.1404 +10215TIP3 H252665 4.918 0.444 2.784 2.0621 -1.9372 2.5334 +10216TIP3 OH252666 5.034 3.580 0.789 -0.2974 -0.0660 0.3844 +10216TIP3 H152667 4.960 3.519 0.779 0.9332 -1.8861 1.6885 +10216TIP3 H252668 5.016 3.626 0.870 -0.5586 0.3430 0.0980 +10217TIP3 OH252669 4.318 1.371 8.724 -0.1099 -0.5370 0.2350 +10217TIP3 H152670 4.314 1.366 8.628 0.6119 -1.4538 0.2307 +10217TIP3 H252671 4.383 1.439 8.741 -0.3718 -0.2460 0.0750 +10218TIP3 OH252672 1.331 6.763 2.100 -0.1869 -0.0748 -0.3470 +10218TIP3 H152673 1.296 6.722 2.020 1.6419 -0.4222 -1.0134 +10218TIP3 H252674 1.407 6.709 2.123 0.5190 1.2184 0.4649 +10219TIP3 OH252675 2.162 4.338 9.921 0.2939 -0.1269 -0.5309 +10219TIP3 H152676 2.202 4.402 9.862 -1.0926 -0.0304 -1.4166 +10219TIP3 H252677 2.156 4.258 9.870 -0.0802 -0.3078 -0.2127 +10220TIP3 OH252678 3.143 7.066 2.119 -0.1788 0.0435 -0.1067 +10220TIP3 H152679 3.230 7.101 2.135 -0.0481 0.1427 -0.9841 +10220TIP3 H252680 3.096 7.080 2.201 -0.0158 1.9700 -0.3000 +10221TIP3 OH252681 5.988 1.983 2.581 -0.6053 0.6418 -0.5258 +10221TIP3 H152682 5.967 1.901 2.627 -1.3178 1.4828 0.7152 +10221TIP3 H252683 6.080 1.999 2.602 -0.6017 0.4078 -0.3608 +10222TIP3 OH252684 6.910 6.497 1.076 -0.4063 0.4019 -0.3516 +10222TIP3 H152685 6.945 6.546 1.151 0.2162 0.6510 -0.8030 +10222TIP3 H252686 6.927 6.553 1.001 1.2609 -0.9349 -1.0320 +10223TIP3 OH252687 4.896 2.407 0.312 -0.8255 0.6870 0.0364 +10223TIP3 H152688 4.955 2.456 0.370 0.1179 -0.2624 -0.0744 +10223TIP3 H252689 4.883 2.323 0.357 1.6538 -0.9534 -1.9714 +10224TIP3 OH252690 2.985 3.715 2.043 0.2917 0.0659 -0.2428 +10224TIP3 H152691 2.900 3.734 2.083 -0.3675 0.1823 -1.6303 +10224TIP3 H252692 2.993 3.620 2.047 0.8633 0.1552 1.3486 +10225TIP3 OH252693 1.868 3.324 2.864 -0.4129 0.0829 -0.1995 +10225TIP3 H152694 1.904 3.246 2.822 0.4822 0.3403 0.0728 +10225TIP3 H252695 1.847 3.296 2.954 1.2705 0.4996 0.3601 +10226TIP3 OH252696 0.485 0.009 1.877 -0.2734 -0.0238 0.2295 +10226TIP3 H152697 0.506 0.049 1.793 -2.6162 1.2962 0.1680 +10226TIP3 H252698 0.413 -0.051 1.858 0.8340 -1.6510 0.9331 +10227TIP3 OH252699 7.475 5.040 9.056 0.0574 -0.8552 0.0655 +10227TIP3 H152700 7.473 4.950 9.024 0.0563 -1.3132 1.3149 +10227TIP3 H252701 7.396 5.049 9.109 -0.7702 0.3818 -1.3094 +10228TIP3 OH252702 1.596 1.605 8.204 0.0456 -0.5658 -0.6844 +10228TIP3 H152703 1.562 1.608 8.115 -1.3375 1.3672 -0.1817 +10228TIP3 H252704 1.607 1.697 8.228 3.1620 -1.0383 0.2014 +10229TIP3 OH252705 5.175 2.456 9.436 0.1889 -0.0226 0.0423 +10229TIP3 H152706 5.174 2.363 9.414 -1.0513 0.2870 -1.3648 +10229TIP3 H252707 5.162 2.501 9.352 -1.5274 1.3423 0.9745 +10230TIP3 OH252708 1.180 5.003 1.186 0.7332 0.4047 0.6049 +10230TIP3 H152709 1.219 4.971 1.105 2.2299 -1.1700 1.8633 +10230TIP3 H252710 1.142 4.925 1.226 -1.9693 1.5413 0.4349 +10231TIP3 OH252711 3.714 2.172 1.668 0.0274 -0.0385 -0.3252 +10231TIP3 H152712 3.709 2.240 1.736 -0.2775 -0.3942 0.0092 +10231TIP3 H252713 3.652 2.201 1.601 -2.1914 -1.3588 1.0626 +10232TIP3 OH252714 4.203 6.176 1.464 0.1343 -0.3541 0.6641 +10232TIP3 H152715 4.114 6.198 1.490 0.7153 -0.6215 3.1812 +10232TIP3 H252716 4.257 6.247 1.499 1.0457 -0.9289 0.4742 +10233TIP3 OH252717 1.896 3.205 0.233 0.1070 0.3580 -0.1908 +10233TIP3 H152718 1.966 3.143 0.212 1.2376 1.3739 0.4309 +10233TIP3 H252719 1.908 3.224 0.326 0.2830 2.0660 -0.5231 +10234TIP3 OH252720 4.041 5.841 0.474 0.8282 -0.7169 -0.5099 +10234TIP3 H152721 4.044 5.936 0.473 0.0213 -0.6448 0.9879 +10234TIP3 H252722 4.132 5.814 0.481 0.9692 0.0271 0.9824 +10235TIP3 OH252723 0.129 4.968 1.008 0.0201 -0.3288 -0.0870 +10235TIP3 H152724 0.110 4.890 0.956 -1.0625 0.2782 -0.6384 +10235TIP3 H252725 0.089 4.951 1.093 -0.1249 -0.4126 -0.1720 +10236TIP3 OH252726 1.629 5.424 7.476 -0.1569 -0.1779 -0.0426 +10236TIP3 H152727 1.626 5.475 7.395 0.2419 0.5332 0.3828 +10236TIP3 H252728 1.690 5.353 7.457 -0.9413 -0.6928 -0.7356 +10237TIP3 OH252729 2.650 6.669 2.553 0.2162 -0.2168 -0.0818 +10237TIP3 H152730 2.603 6.644 2.633 0.4856 0.0715 0.1689 +10237TIP3 H252731 2.582 6.708 2.497 -0.3089 -1.8802 -0.6654 +10238TIP3 OH252732 1.288 6.072 9.279 0.0207 0.1920 -0.0530 +10238TIP3 H152733 1.267 6.019 9.202 -1.6605 0.0453 0.4732 +10238TIP3 H252734 1.212 6.063 9.336 1.6663 -0.5352 2.1287 +10239TIP3 OH252735 5.625 7.323 8.724 0.6015 0.3435 0.0510 +10239TIP3 H152736 5.669 7.276 8.795 0.4627 1.7234 1.0858 +10239TIP3 H252737 5.607 7.255 8.659 -0.9739 -1.3522 2.1017 +10240TIP3 OH252738 0.084 5.532 0.733 -0.2455 -0.4703 0.4471 +10240TIP3 H152739 0.004 5.560 0.690 -0.5729 -0.4493 1.0678 +10240TIP3 H252740 0.133 5.486 0.665 -0.7531 -0.4277 0.0504 +10241TIP3 OH252741 6.643 0.743 3.317 -0.4307 0.1223 0.5412 +10241TIP3 H152742 6.582 0.711 3.250 -0.2487 -1.8892 1.2546 +10241TIP3 H252743 6.605 0.712 3.399 0.0648 1.3677 1.2575 +10242TIP3 OH252744 1.612 5.137 7.912 -0.8759 -0.4001 -0.0817 +10242TIP3 H152745 1.650 5.049 7.910 1.0556 0.2844 1.9929 +10242TIP3 H252746 1.668 5.188 7.854 -0.7017 -0.1016 0.3469 +10243TIP3 OH252747 5.625 4.867 2.135 -0.0839 0.1496 -0.4032 +10243TIP3 H152748 5.703 4.922 2.124 -0.7045 1.1445 0.0884 +10243TIP3 H252749 5.569 4.915 2.196 -1.4931 -0.0967 -1.4414 +10244TIP3 OH252750 0.786 3.624 7.800 0.5810 0.0045 -0.2033 +10244TIP3 H152751 0.844 3.558 7.761 1.0438 -1.2522 2.4116 +10244TIP3 H252752 0.843 3.700 7.813 0.7878 -0.0700 -0.6344 +10245TIP3 OH252753 6.290 0.619 0.348 -0.0854 0.0111 0.0078 +10245TIP3 H152754 6.298 0.693 0.288 0.6344 -0.2745 -0.2565 +10245TIP3 H252755 6.277 0.659 0.434 -0.1846 0.4330 -0.1976 +10246TIP3 OH252756 0.472 5.993 1.356 -0.7505 0.5303 0.0611 +10246TIP3 H152757 0.542 6.058 1.348 -0.0775 -0.4156 -2.8068 +10246TIP3 H252758 0.392 6.045 1.354 -0.1976 1.3834 -0.8088 +10247TIP3 OH252759 4.368 2.306 3.075 -0.8558 0.0239 -0.6548 +10247TIP3 H152760 4.354 2.267 3.161 -0.0958 -0.8027 -0.8902 +10247TIP3 H252761 4.310 2.383 3.074 0.6130 1.2469 1.3378 +10248TIP3 OH252762 6.405 0.307 9.586 0.0450 0.0094 -0.0532 +10248TIP3 H152763 6.436 0.291 9.497 0.4088 0.8432 -0.0870 +10248TIP3 H252764 6.312 0.327 9.577 -0.1291 -0.8232 -0.1410 +10249TIP3 OH252765 6.079 7.533 7.485 0.2587 -0.1469 -0.1628 +10249TIP3 H152766 6.134 7.500 7.557 0.2117 -0.0648 -0.0897 +10249TIP3 H252767 6.139 7.540 7.411 0.3126 -0.2119 -0.1268 +10250TIP3 OH252768 4.139 6.104 0.466 0.0788 0.2882 0.2295 +10250TIP3 H152769 4.221 6.103 0.514 0.0792 -0.6046 0.2352 +10250TIP3 H252770 4.163 6.126 0.376 0.3941 -0.4085 0.1346 +10251TIP3 OH252771 5.821 0.281 2.403 0.0074 0.4656 -0.2534 +10251TIP3 H152772 5.749 0.333 2.438 0.4215 0.8669 0.0077 +10251TIP3 H252773 5.881 0.270 2.477 1.0292 1.5594 -0.8844 +10252TIP3 OH252774 0.823 0.459 3.362 0.3098 -0.4565 0.3345 +10252TIP3 H152775 0.772 0.379 3.375 1.5993 -1.4786 -0.6198 +10252TIP3 H252776 0.905 0.429 3.324 1.5790 1.1503 1.6612 +10253TIP3 OH252777 1.484 1.769 2.204 0.4480 0.0004 0.0116 +10253TIP3 H152778 1.474 1.676 2.182 2.8028 -0.5125 0.8348 +10253TIP3 H252779 1.500 1.770 2.298 -2.2309 1.5401 0.5662 +10254TIP3 OH252780 6.975 0.669 6.932 -0.2551 0.2122 -0.3187 +10254TIP3 H152781 6.910 0.725 6.891 1.6478 2.7103 -0.1246 +10254TIP3 H252782 7.060 0.701 6.900 1.0974 -0.4246 2.2743 +10255TIP3 OH252783 6.205 3.025 7.759 -0.3989 -0.4622 -0.6704 +10255TIP3 H152784 6.119 3.067 7.757 0.5708 1.7078 -0.0811 +10255TIP3 H252785 6.243 3.044 7.674 0.2875 0.4159 -0.1805 +10256TIP3 OH252786 1.103 3.063 7.415 0.4953 0.1270 0.2367 +10256TIP3 H152787 1.151 3.066 7.333 0.7307 -0.8776 0.3292 +10256TIP3 H252788 1.145 2.993 7.466 -1.1030 -0.8626 0.2800 +10257TIP3 OH252789 6.314 1.398 7.639 -0.1478 0.4794 0.2420 +10257TIP3 H152790 6.335 1.405 7.546 -0.6322 0.3756 0.1256 +10257TIP3 H252791 6.246 1.464 7.654 2.2713 2.9323 1.2377 +10258TIP3 OH252792 5.759 5.014 1.717 0.4640 -0.2562 0.2172 +10258TIP3 H152793 5.694 4.957 1.757 1.4974 -0.5591 1.5513 +10258TIP3 H252794 5.780 4.972 1.633 -2.7913 1.1458 -1.4630 +10259TIP3 OH252795 3.805 4.822 9.279 0.0602 0.2115 0.1101 +10259TIP3 H152796 3.788 4.743 9.228 0.2139 0.6459 -0.6233 +10259TIP3 H252797 3.772 4.801 9.367 -0.0298 -0.6116 -0.1085 +10260TIP3 OH252798 5.889 3.260 0.970 0.3883 0.5288 -0.1692 +10260TIP3 H152799 5.888 3.320 1.045 4.0077 0.4598 0.1576 +10260TIP3 H252800 5.899 3.318 0.894 -2.8766 0.5734 -0.7021 +10261TIP3 OH252801 7.529 5.323 2.695 -0.5862 0.1102 -0.0098 +10261TIP3 H152802 7.591 5.388 2.662 -1.0391 0.4824 -0.1418 +10261TIP3 H252803 7.546 5.320 2.789 0.4982 -0.7267 -0.2126 +10262TIP3 OH252804 4.740 5.035 0.631 0.7147 0.3497 -0.0398 +10262TIP3 H152805 4.753 5.105 0.696 -0.8814 -0.8287 1.6565 +10262TIP3 H252806 4.669 4.982 0.667 1.3368 -1.7150 -1.6545 +10263TIP3 OH252807 1.193 6.467 8.139 -0.1227 -0.3021 -0.0797 +10263TIP3 H152808 1.241 6.546 8.165 2.3218 -1.3042 -1.2242 +10263TIP3 H252809 1.198 6.411 8.216 -2.4434 0.8143 0.9767 +10264TIP3 OH252810 7.097 7.575 9.710 0.4356 -0.3232 0.4181 +10264TIP3 H152811 7.089 7.492 9.757 -0.9311 0.4030 1.5372 +10264TIP3 H252812 7.133 7.636 9.774 -0.1607 0.3453 0.1284 +10265TIP3 OH252813 5.439 2.156 9.010 0.0330 0.2245 -0.9418 +10265TIP3 H152814 5.382 2.232 9.015 -0.1124 0.0372 0.7464 +10265TIP3 H252815 5.523 2.186 9.046 0.2555 -0.1631 -1.1299 +10266TIP3 OH252816 4.114 5.467 7.283 0.3082 -0.3298 -0.1571 +10266TIP3 H152817 4.207 5.458 7.304 0.6274 1.0856 -0.8399 +10266TIP3 H252818 4.113 5.519 7.202 -1.0663 -0.7546 -0.4384 +10267TIP3 OH252819 0.479 6.045 7.768 0.4565 -0.2044 -0.2227 +10267TIP3 H152820 0.540 6.000 7.709 0.1312 -0.2584 -0.5177 +10267TIP3 H252821 0.395 6.000 7.755 0.4614 -0.4597 0.5486 +10268TIP3 OH252822 5.165 5.934 0.915 -0.4703 -0.4424 0.0853 +10268TIP3 H152823 5.163 5.910 1.007 -0.2461 -0.2265 0.1477 +10268TIP3 H252824 5.073 5.934 0.888 -0.4948 -1.0399 0.1663 +10269TIP3 OH252825 4.938 3.392 1.392 0.1017 0.1327 0.5983 +10269TIP3 H152826 4.846 3.395 1.419 0.7251 0.7119 2.9283 +10269TIP3 H252827 4.957 3.299 1.379 -0.8234 0.0185 0.0496 +10270TIP3 OH252828 7.155 5.897 1.857 0.4247 -0.2831 0.2141 +10270TIP3 H152829 7.191 5.879 1.944 -0.3023 -0.6558 0.4458 +10270TIP3 H252830 7.158 5.813 1.812 0.8091 -0.0875 -0.1258 +10271TIP3 OH252831 5.264 4.820 2.179 0.2730 0.5533 0.6039 +10271TIP3 H152832 5.320 4.869 2.239 -0.0236 0.1585 1.2204 +10271TIP3 H252833 5.200 4.777 2.236 -0.0521 0.2177 -0.0032 +10272TIP3 OH252834 0.166 2.324 1.100 0.3182 -0.1143 -0.1181 +10272TIP3 H152835 0.088 2.269 1.112 -0.4058 0.6504 -1.1691 +10272TIP3 H252836 0.219 2.277 1.036 -0.2074 0.2973 -0.8664 +10273TIP3 OH252837 5.455 2.441 2.556 0.0438 0.2603 0.1594 +10273TIP3 H152838 5.423 2.452 2.645 -1.0115 0.0874 -0.1840 +10273TIP3 H252839 5.549 2.424 2.566 -0.3705 -1.6157 1.3639 +10274TIP3 OH252840 4.815 5.808 8.915 0.3551 -0.4121 0.5629 +10274TIP3 H152841 4.863 5.814 8.998 0.8344 -1.6185 0.3916 +10274TIP3 H252842 4.870 5.755 8.858 -1.0985 -1.7482 0.3111 +10275TIP3 OH252843 5.742 6.639 7.279 -0.2933 0.4019 -0.0239 +10275TIP3 H152844 5.693 6.651 7.198 1.1967 -2.1774 -1.4464 +10275TIP3 H252845 5.763 6.545 7.281 1.6812 0.7876 2.1706 +10276TIP3 OH252846 6.861 4.691 7.773 0.0635 -0.4068 -0.0548 +10276TIP3 H152847 6.853 4.623 7.705 -1.0880 -0.6568 0.3122 +10276TIP3 H252848 6.904 4.764 7.728 0.6715 -1.1092 -0.6480 +10277TIP3 OH252849 0.583 0.049 0.428 0.2152 -0.0702 0.3997 +10277TIP3 H152850 0.488 0.061 0.427 -0.0204 -1.6484 0.8943 +10277TIP3 H252851 0.612 0.083 0.343 -0.2881 3.6216 1.5287 +10278TIP3 OH252852 1.782 2.495 8.064 -0.7322 -0.5929 0.9886 +10278TIP3 H152853 1.750 2.567 8.009 1.2973 0.1883 0.7168 +10278TIP3 H252854 1.739 2.417 8.029 -0.7661 0.1100 -0.6480 +10279TIP3 OH252855 7.042 5.975 1.404 -0.2175 0.3002 -0.4938 +10279TIP3 H152856 7.090 5.943 1.328 -0.6414 0.8901 -1.0256 +10279TIP3 H252857 7.099 5.958 1.479 -0.7326 -2.4138 -0.6251 +10280TIP3 OH252858 2.272 2.030 2.366 0.0668 0.1761 -0.4377 +10280TIP3 H152859 2.301 1.941 2.349 -0.1158 0.1328 -0.5327 +10280TIP3 H252860 2.202 2.021 2.431 0.8735 0.3556 0.4804 +10281TIP3 OH252861 3.963 6.892 1.361 0.5850 -0.1173 -0.3049 +10281TIP3 H152862 3.918 6.814 1.391 -0.1764 -0.0835 -1.2961 +10281TIP3 H252863 3.906 6.965 1.386 0.6577 0.0161 -0.5174 +10282TIP3 OH252864 0.676 5.352 1.277 -0.8980 0.4129 0.0413 +10282TIP3 H152865 0.676 5.262 1.309 -0.0156 0.1787 -0.5933 +10282TIP3 H252866 0.708 5.404 1.351 -0.6565 0.1099 0.1491 +10283TIP3 OH252867 0.562 6.991 6.548 0.2952 -0.1096 0.0056 +10283TIP3 H152868 0.477 7.005 6.506 0.1477 0.3823 0.4648 +10283TIP3 H252869 0.625 7.035 6.490 0.2668 -0.6101 -0.4197 +10284TIP3 OH252870 1.038 6.801 8.106 0.4083 -0.3877 0.5607 +10284TIP3 H152871 0.989 6.737 8.054 1.5008 0.6595 -1.8795 +10284TIP3 H252872 1.130 6.780 8.090 0.7773 0.5066 1.4271 +10285TIP3 OH252873 4.564 6.981 0.282 0.0511 0.0748 -0.6722 +10285TIP3 H152874 4.657 6.958 0.276 -0.2637 -0.8828 -2.3985 +10285TIP3 H252875 4.556 7.062 0.231 0.2602 1.3633 1.2275 +10286TIP3 OH252876 4.567 3.609 1.083 -0.0399 0.7230 -0.0274 +10286TIP3 H152877 4.554 3.541 1.016 0.8150 0.6199 -0.1024 +10286TIP3 H252878 4.658 3.597 1.111 0.4939 2.5712 -0.8625 +10287TIP3 OH252879 2.583 2.383 9.955 -0.3348 0.0120 -0.2571 +10287TIP3 H152880 2.648 2.382 9.885 -1.4328 -0.6787 -1.3121 +10287TIP3 H252881 2.621 2.439 10.022 1.5113 -0.6721 -0.6663 +10288TIP3 OH252882 3.517 5.604 9.253 0.3915 -0.1013 -0.2528 +10288TIP3 H152883 3.543 5.676 9.310 2.2967 -0.7210 -0.2807 +10288TIP3 H252884 3.531 5.526 9.305 0.3153 -0.5734 -0.9226 +10289TIP3 OH252885 4.429 3.523 1.592 -0.1108 -0.3539 -0.1772 +10289TIP3 H152886 4.368 3.580 1.545 -1.9670 -3.6440 -2.1379 +10289TIP3 H252887 4.393 3.517 1.680 -0.3008 0.8542 -0.1587 +10290TIP3 OH252888 1.766 3.689 8.878 -0.2319 0.3345 0.0275 +10290TIP3 H152889 1.823 3.654 8.810 1.2858 1.4612 0.6538 +10290TIP3 H252890 1.741 3.613 8.931 1.2448 -0.1311 0.1092 +10291TIP3 OH252891 3.355 3.066 9.000 0.1294 0.4364 1.0137 +10291TIP3 H152892 3.318 3.018 8.926 2.8038 -0.4571 0.1510 +10291TIP3 H252893 3.305 3.034 9.076 0.0150 -1.7232 0.1172 +10292TIP3 OH252894 5.366 5.290 8.398 -0.2162 -0.5005 -0.4843 +10292TIP3 H152895 5.326 5.239 8.327 0.0674 0.6137 -1.4813 +10292TIP3 H252896 5.291 5.329 8.444 -0.3755 -0.3930 -0.8261 +10293TIP3 OH252897 4.516 4.782 7.424 0.5873 -0.0243 0.5171 +10293TIP3 H152898 4.582 4.818 7.483 -0.6340 1.9125 0.7981 +10293TIP3 H252899 4.511 4.845 7.352 0.2991 -1.0672 -0.3958 +10294TIP3 OH252900 3.781 1.804 1.514 -0.2550 -0.2019 0.2293 +10294TIP3 H152901 3.698 1.777 1.552 -1.2106 0.3292 -1.3819 +10294TIP3 H252902 3.830 1.841 1.587 -2.6498 2.3018 0.7265 +10295TIP3 OH252903 7.004 3.581 0.387 0.3511 0.6086 0.0879 +10295TIP3 H152904 7.019 3.582 0.293 -1.9692 2.1028 -0.3345 +10295TIP3 H252905 6.996 3.673 0.411 -0.3968 0.1993 1.5128 +10296TIP3 OH252906 6.848 0.204 0.946 -0.4849 -0.4311 -0.1730 +10296TIP3 H152907 6.848 0.117 0.985 -0.9115 0.0592 0.9580 +10296TIP3 H252908 6.781 0.200 0.878 -0.0527 -1.1649 -0.5660 +10297TIP3 OH252909 3.274 1.062 0.888 -0.1275 -0.5365 0.5847 +10297TIP3 H152910 3.243 1.042 0.976 -1.8390 -1.2947 -0.1505 +10297TIP3 H252911 3.206 1.029 0.830 1.1118 -0.3560 -1.0587 +10298TIP3 OH252912 2.727 1.923 1.897 0.3896 -0.6910 0.1672 +10298TIP3 H152913 2.759 1.838 1.866 2.5518 -0.5420 1.7563 +10298TIP3 H252914 2.666 1.901 1.967 0.1726 -0.9471 -0.1011 +10299TIP3 OH252915 2.763 7.455 1.405 -0.0972 -0.5313 0.1618 +10299TIP3 H152916 2.851 7.432 1.436 0.1616 -0.7970 -0.7198 +10299TIP3 H252917 2.708 7.382 1.434 -0.0164 -0.3778 0.6957 +10300TIP3 OH252918 7.283 2.670 2.836 0.1694 0.9162 -0.5640 +10300TIP3 H152919 7.342 2.598 2.856 -0.4160 0.5079 -0.2468 +10300TIP3 H252920 7.319 2.745 2.883 0.7431 0.8108 -0.8345 +10301TIP3 OH252921 4.567 3.695 7.255 0.0035 -0.1218 0.0264 +10301TIP3 H152922 4.517 3.711 7.175 -0.6329 0.9006 0.6051 +10301TIP3 H252923 4.560 3.777 7.304 0.7119 -0.5995 0.9541 +10302TIP3 OH252924 4.938 0.484 2.444 0.4580 -0.0504 -0.3082 +10302TIP3 H152925 4.981 0.438 2.372 1.9285 0.7487 0.0211 +10302TIP3 H252926 4.848 0.498 2.413 1.0015 0.0808 -1.9016 +10303TIP3 OH252927 0.289 4.890 0.071 0.0045 0.3715 -0.2158 +10303TIP3 H152928 0.326 4.832 0.138 1.5689 0.9642 -0.5296 +10303TIP3 H252929 0.195 4.892 0.091 -0.0346 -1.8592 0.0972 +10304TIP3 OH252930 1.677 0.014 8.102 0.3476 0.1654 -0.1152 +10304TIP3 H152931 1.752 -0.036 8.134 1.1287 1.7045 0.5494 +10304TIP3 H252932 1.608 -0.003 8.166 0.7231 0.2200 0.3111 +10305TIP3 OH252933 6.781 5.039 8.331 -0.2991 -0.1803 -0.0571 +10305TIP3 H152934 6.770 4.960 8.279 0.7973 0.6534 -1.6220 +10305TIP3 H252935 6.706 5.094 8.307 1.3232 1.1072 -2.5451 +10306TIP3 OH252936 7.052 2.215 9.420 0.2816 0.4403 0.3376 +10306TIP3 H152937 7.087 2.139 9.373 0.7572 -0.6269 2.3219 +10306TIP3 H252938 7.102 2.218 9.501 -1.2701 1.5466 1.2998 +10307TIP3 OH252939 1.729 1.647 0.526 0.4680 0.1566 -0.5481 +10307TIP3 H152940 1.711 1.570 0.580 0.7889 1.2560 1.2191 +10307TIP3 H252941 1.669 1.640 0.453 0.5287 -1.7930 -0.4572 +10308TIP3 OH252942 3.765 7.045 9.136 -0.4049 0.0308 -0.2640 +10308TIP3 H152943 3.675 7.071 9.157 -0.6153 -0.2888 -0.7335 +10308TIP3 H252944 3.795 7.111 9.074 0.3832 1.2438 1.3304 +10309TIP3 OH252945 0.099 5.189 0.852 -0.5772 0.0403 -0.0646 +10309TIP3 H152946 0.186 5.223 0.833 0.1574 -1.4676 0.4222 +10309TIP3 H252947 0.115 5.104 0.894 -2.2931 -0.9667 -1.3124 +10310TIP3 OH252948 3.952 3.793 1.008 -0.6887 -0.0792 0.3933 +10310TIP3 H152949 4.014 3.799 1.081 0.4230 -0.7843 -0.4564 +10310TIP3 H252950 3.923 3.883 0.993 -0.2532 0.1876 1.1313 +10311TIP3 OH252951 3.571 2.767 1.294 0.3981 0.6890 -0.2797 +10311TIP3 H152952 3.588 2.724 1.378 -1.4246 0.8402 0.2094 +10311TIP3 H252953 3.509 2.710 1.250 -1.5724 2.4286 0.1089 +10312TIP3 OH252954 7.009 3.111 8.728 0.5780 -0.5314 0.0967 +10312TIP3 H152955 6.974 3.126 8.641 2.5637 -1.3058 -0.8940 +10312TIP3 H252956 6.949 3.048 8.767 -1.8821 1.7927 0.4073 +10313TIP3 OH252957 2.817 4.881 1.158 -0.3171 0.1473 0.4808 +10313TIP3 H152958 2.827 4.788 1.178 1.8303 0.7620 2.6555 +10313TIP3 H252959 2.866 4.893 1.076 0.0265 -0.4907 0.5820 +10314TIP3 OH252960 2.770 6.593 8.828 -0.3483 -0.3251 -0.0245 +10314TIP3 H152961 2.839 6.652 8.860 -0.4737 0.5813 -1.3350 +10314TIP3 H252962 2.709 6.585 8.902 0.3478 0.1419 0.6165 +10315TIP3 OH252963 2.973 7.354 9.163 -0.3277 -0.1259 0.1103 +10315TIP3 H152964 3.026 7.406 9.224 -0.3209 1.7137 -1.3742 +10315TIP3 H252965 3.013 7.268 9.164 0.3206 0.1434 1.8752 +10316TIP3 OH252966 2.721 2.461 9.152 -0.6715 0.3643 -0.0260 +10316TIP3 H152967 2.743 2.391 9.214 1.2665 0.6497 -0.3465 +10316TIP3 H252968 2.775 2.444 9.075 -1.1470 1.4772 -0.6322 +10317TIP3 OH252969 5.527 1.661 1.086 -0.3588 0.4471 0.1238 +10317TIP3 H152970 5.496 1.745 1.119 -1.8240 0.3859 -0.9863 +10317TIP3 H252971 5.526 1.604 1.162 1.1049 1.5258 0.9973 +10318TIP3 OH252972 1.648 4.343 6.864 -0.2479 0.4310 -0.0023 +10318TIP3 H152973 1.629 4.314 6.775 -1.2531 2.0931 -0.3712 +10318TIP3 H252974 1.664 4.437 6.856 -0.3850 0.6230 1.5681 +10319TIP3 OH252975 5.974 1.756 2.744 0.0112 0.7550 -0.2544 +10319TIP3 H152976 5.982 1.677 2.690 -2.4696 0.5099 -0.3677 +10319TIP3 H252977 6.043 1.747 2.809 0.3528 -1.0663 -0.8091 +10320TIP3 OH252978 5.120 4.404 7.768 -0.1557 -0.3349 -0.7435 +10320TIP3 H152979 5.210 4.379 7.785 -0.1609 -0.6013 -1.0868 +10320TIP3 H252980 5.095 4.459 7.842 0.1980 -0.4854 -0.5138 +10321TIP3 OH252981 0.482 2.142 9.054 0.2159 -0.6077 0.2328 +10321TIP3 H152982 0.422 2.105 8.989 0.5981 1.5818 -1.5013 +10321TIP3 H252983 0.540 2.069 9.078 -0.8245 -1.8353 -0.8220 +10322TIP3 OH252984 5.338 2.538 7.649 0.2629 -0.8385 -0.0278 +10322TIP3 H152985 5.382 2.598 7.709 -1.2730 -0.3825 0.6906 +10322TIP3 H252986 5.358 2.572 7.562 1.2421 -0.6035 0.2785 +10323TIP3 OH252987 4.542 3.882 8.007 -0.0615 0.2174 0.2389 +10323TIP3 H152988 4.517 3.960 7.958 0.4433 0.0134 -0.3557 +10323TIP3 H252989 4.610 3.914 8.068 0.7864 0.0896 -0.6100 +10324TIP3 OH252990 3.282 0.683 0.775 -0.1688 0.0721 0.0210 +10324TIP3 H152991 3.241 0.626 0.840 1.2116 0.3929 1.2502 +10324TIP3 H252992 3.254 0.649 0.691 -0.7070 -1.3808 0.7588 +10325TIP3 OH252993 5.719 1.140 0.490 -0.2435 -0.2090 0.1768 +10325TIP3 H152994 5.798 1.119 0.440 -2.4095 -2.6471 -2.5307 +10325TIP3 H252995 5.677 1.210 0.440 -1.4115 -1.2200 -0.2784 +10326TIP3 OH252996 1.855 3.539 7.376 0.1817 -0.3133 0.0141 +10326TIP3 H152997 1.909 3.588 7.438 -0.7418 -0.2375 0.7733 +10326TIP3 H252998 1.820 3.607 7.317 -0.0041 -0.2193 0.2301 +10327TIP3 OH252999 6.479 4.776 1.320 0.3649 0.1964 -0.3597 +10327TIP3 H153000 6.461 4.866 1.292 -0.6075 0.1858 0.1854 +10327TIP3 H253001 6.428 4.722 1.260 0.5441 0.0299 -0.3627 +10328TIP3 OH253002 7.453 4.525 0.485 0.2478 0.4866 0.3606 +10328TIP3 H153003 7.389 4.596 0.492 -0.2709 -0.0393 1.1591 +10328TIP3 H253004 7.412 4.451 0.530 1.3770 0.1157 0.8292 +10329TIP3 OH253005 4.271 6.155 9.802 0.1431 -0.0247 -0.6555 +10329TIP3 H153006 4.200 6.099 9.770 0.3680 0.3539 -1.8923 +10329TIP3 H253007 4.263 6.236 9.751 0.7161 0.4900 0.0547 +10330TIP3 OH253008 0.583 2.082 0.927 -0.4879 -0.1183 0.6420 +10330TIP3 H153009 0.525 2.006 0.915 -0.0234 -0.5549 1.1093 +10330TIP3 H253010 0.642 2.079 0.852 -1.5289 0.7741 -0.2594 +10331TIP3 OH253011 2.346 7.028 9.806 0.0216 0.0996 -0.4257 +10331TIP3 H153012 2.385 7.072 9.882 1.6950 -1.8318 -0.0747 +10331TIP3 H253013 2.378 7.077 9.731 0.8868 0.2288 0.0084 +10332TIP3 OH253014 1.517 4.387 9.811 0.5964 1.1495 0.4824 +10332TIP3 H153015 1.594 4.364 9.759 -0.4950 -0.9782 -0.2737 +10332TIP3 H253016 1.494 4.308 9.858 -0.7505 1.9386 1.2248 +10333TIP3 OH253017 1.534 0.793 9.226 0.1744 0.7963 0.1876 +10333TIP3 H153018 1.490 0.799 9.311 1.2005 0.4465 0.7685 +10333TIP3 H253019 1.572 0.705 9.226 -0.6699 0.4171 -1.0725 +10334TIP3 OH253020 2.610 1.913 1.084 0.6278 -0.0442 -0.3328 +10334TIP3 H153021 2.563 1.913 1.000 2.0622 1.8010 -1.1987 +10334TIP3 H253022 2.575 1.989 1.130 0.6149 -0.4404 0.3165 +10335TIP3 OH253023 5.762 1.830 7.898 0.4284 0.0583 0.2692 +10335TIP3 H153024 5.752 1.748 7.946 0.9751 0.7320 1.5666 +10335TIP3 H253025 5.672 1.855 7.875 0.2523 -0.8549 -0.0938 +10336TIP3 OH253026 3.104 6.177 7.786 -0.3250 -0.1842 0.4404 +10336TIP3 H153027 3.092 6.085 7.808 -0.4371 -0.9357 -2.4539 +10336TIP3 H253028 3.087 6.182 7.692 0.8353 2.5979 0.2936 +10337TIP3 OH253029 4.761 4.955 2.669 0.9255 -0.2463 -0.2007 +10337TIP3 H153030 4.720 4.869 2.675 -1.7222 1.0064 1.3162 +10337TIP3 H253031 4.812 4.963 2.750 1.9095 -0.6811 -0.7557 +10338TIP3 OH253032 5.062 6.845 7.233 0.0586 0.5553 0.5584 +10338TIP3 H153033 5.034 6.869 7.145 -1.1548 0.8623 1.0084 +10338TIP3 H253034 5.014 6.764 7.251 4.1811 -2.5611 -1.0001 +10339TIP3 OH253035 5.456 4.927 9.699 0.4763 0.1381 0.0557 +10339TIP3 H153036 5.428 5.015 9.725 0.6762 -0.5527 2.9493 +10339TIP3 H253037 5.380 4.889 9.655 -0.0975 1.2913 0.0259 +10340TIP3 OH253038 4.928 2.121 7.407 0.0896 -0.7554 0.5122 +10340TIP3 H153039 4.835 2.120 7.429 0.2049 -0.9011 1.0157 +10340TIP3 H253040 4.970 2.157 7.486 0.4497 -0.6175 0.2567 +10341TIP3 OH253041 1.830 4.289 8.336 0.1209 0.9262 -0.1724 +10341TIP3 H153042 1.776 4.367 8.346 0.9837 1.4669 0.3689 +10341TIP3 H253043 1.903 4.302 8.396 -0.1693 -0.7094 0.6005 +10342TIP3 OH253044 7.416 0.636 9.784 -0.0990 0.3657 -0.7909 +10342TIP3 H153045 7.476 0.564 9.763 1.0653 1.3244 -0.8461 +10342TIP3 H253046 7.459 0.714 9.749 -1.6073 1.0258 -1.2182 +10343TIP3 OH253047 2.028 1.882 1.333 -0.7910 -0.5477 0.2285 +10343TIP3 H153048 2.022 1.800 1.382 -0.2758 -0.0995 1.0753 +10343TIP3 H253049 2.005 1.950 1.396 -0.7930 -0.0065 -0.3418 +10344TIP3 OH253050 4.656 2.219 2.709 0.0420 0.6577 0.2501 +10344TIP3 H153051 4.744 2.180 2.717 -0.2531 -0.4805 -1.4724 +10344TIP3 H253052 4.632 2.242 2.799 1.4752 -0.4361 0.9677 +10345TIP3 OH253053 5.825 5.488 2.457 -0.3828 -0.4198 -0.2212 +10345TIP3 H153054 5.809 5.582 2.463 -0.4798 -0.3469 -1.4646 +10345TIP3 H253055 5.826 5.459 2.548 -0.4583 0.7608 0.1792 +10346TIP3 OH253056 2.968 5.115 7.324 0.0582 0.6549 -0.4828 +10346TIP3 H153057 3.007 5.028 7.317 0.6550 0.9084 -0.3261 +10346TIP3 H253058 2.961 5.145 7.233 -1.8371 -0.2717 -0.7103 +10347TIP3 OH253059 6.259 5.989 9.864 0.4130 -0.2790 0.2647 +10347TIP3 H153060 6.242 6.007 9.771 -0.3845 0.3577 0.5280 +10347TIP3 H253061 6.229 5.899 9.877 -0.2857 -0.0732 0.1007 +10348TIP3 OH253062 2.083 2.495 6.938 0.4569 -0.1924 0.0129 +10348TIP3 H153063 2.093 2.407 6.901 -1.1470 0.4761 -2.2796 +10348TIP3 H253064 2.144 2.498 7.011 0.8968 -3.0429 -0.1305 +10349TIP3 OH253065 4.012 2.524 9.990 0.2120 0.6769 0.6510 +10349TIP3 H153066 4.105 2.538 9.974 0.2009 0.8748 0.7686 +10349TIP3 H253067 3.980 2.485 9.909 0.8438 -1.4622 1.3429 +10350TIP3 OH253068 6.823 0.093 7.738 0.4935 -0.4275 -0.5742 +10350TIP3 H153069 6.784 0.119 7.655 -0.2420 -0.2669 -0.1819 +10350TIP3 H253070 6.761 0.031 7.775 0.7429 -0.3764 -0.0698 +10351TIP3 OH253071 7.110 5.147 0.900 -0.4752 -0.3133 0.5285 +10351TIP3 H153072 7.130 5.216 0.837 2.7978 0.6838 2.4198 +10351TIP3 H253073 7.153 5.069 0.864 -1.8399 -0.7236 -0.2640 +10352TIP3 OH253074 1.150 1.136 1.937 -0.4547 0.0573 -0.1883 +10352TIP3 H153075 1.104 1.219 1.947 -1.4352 -0.5863 0.9479 +10352TIP3 H253076 1.163 1.105 2.027 0.4714 -0.7220 -0.5644 +10353TIP3 OH253077 4.258 4.021 8.807 0.5945 0.3753 0.0588 +10353TIP3 H153078 4.180 4.065 8.776 0.1646 -0.2963 0.1605 +10353TIP3 H253079 4.234 3.986 8.893 0.4811 -1.1558 -0.5629 +10354TIP3 OH253080 2.183 6.139 7.135 -0.0818 0.0795 0.2391 +10354TIP3 H153081 2.180 6.106 7.045 -1.2487 0.2676 0.1924 +10354TIP3 H253082 2.243 6.079 7.181 0.1012 -0.3400 -0.5330 +10355TIP3 OH253083 5.499 6.012 9.067 -0.1983 -0.1029 0.1687 +10355TIP3 H153084 5.439 6.083 9.044 -0.5098 -0.2221 0.6190 +10355TIP3 H253085 5.542 6.042 9.147 -0.6729 -0.6278 0.6228 +10356TIP3 OH253086 1.043 0.066 1.082 -0.1411 -0.2085 -0.6959 +10356TIP3 H153087 1.125 0.037 1.042 -0.7458 -1.0691 -1.3536 +10356TIP3 H253088 0.985 0.083 1.009 -0.5440 0.4282 -0.2337 +10357TIP3 OH253089 0.091 1.707 1.255 0.6994 0.4067 0.1940 +10357TIP3 H153090 0.095 1.636 1.319 0.6021 0.5048 0.3118 +10357TIP3 H253091 0.009 1.693 1.208 0.8890 0.1949 -0.0771 +10358TIP3 OH253092 6.028 0.844 0.389 -0.4159 0.1057 0.1381 +10358TIP3 H153093 5.942 0.814 0.418 -0.4033 0.0164 0.0813 +10358TIP3 H253094 6.015 0.876 0.300 -0.8948 2.2868 0.9230 +10359TIP3 OH253095 2.596 0.604 1.848 0.0366 -0.0246 -0.1684 +10359TIP3 H153096 2.613 0.687 1.892 -1.0088 0.6745 -1.0235 +10359TIP3 H253097 2.618 0.537 1.913 -1.9900 0.9445 1.6269 +10360TIP3 OH253098 3.481 1.299 7.908 -0.0808 -0.4279 -0.6281 +10360TIP3 H153099 3.390 1.329 7.912 -0.6340 -2.0921 -0.1023 +10360TIP3 H253100 3.494 1.251 7.989 0.8176 -1.4496 -1.3516 +10361TIP3 OH253101 2.845 4.871 8.776 0.2761 0.3635 -0.0077 +10361TIP3 H153102 2.756 4.904 8.761 -0.1669 -1.0659 -0.7350 +10361TIP3 H253103 2.881 4.859 8.688 1.2420 1.0154 0.2864 +10362TIP3 OH253104 2.002 5.642 0.607 -0.3072 -0.4261 0.0958 +10362TIP3 H153105 2.065 5.678 0.544 -0.8114 -0.2654 -0.3270 +10362TIP3 H253106 1.925 5.697 0.597 0.3123 0.9758 2.3918 +10363TIP3 OH253107 1.915 6.422 0.881 0.0104 0.1166 -0.3147 +10363TIP3 H153108 1.874 6.491 0.933 -0.7344 -0.8629 0.4299 +10363TIP3 H253109 1.861 6.415 0.803 0.6505 1.0240 -0.8539 +10364TIP3 OH253110 4.635 5.559 1.682 0.0449 0.3977 0.0714 +10364TIP3 H153111 4.647 5.475 1.638 0.3098 1.0299 -1.1164 +10364TIP3 H253112 4.704 5.561 1.748 0.1216 -0.2554 0.0205 +10365TIP3 OH253113 2.239 7.201 2.261 -0.1278 -0.4904 -0.3457 +10365TIP3 H153114 2.189 7.281 2.246 0.3219 -0.2929 -0.8033 +10365TIP3 H253115 2.305 7.200 2.192 0.4696 -0.7803 0.2187 +10366TIP3 OH253116 5.253 2.877 9.518 -0.5313 -0.5772 -0.1798 +10366TIP3 H153117 5.240 2.799 9.572 -0.9812 -1.4690 -1.5360 +10366TIP3 H253118 5.180 2.876 9.456 0.1512 0.2177 -1.0275 +10367TIP3 OH253119 2.071 6.854 8.854 0.1290 0.1009 0.4258 +10367TIP3 H153120 2.015 6.849 8.932 -1.6665 0.1109 -0.8107 +10367TIP3 H253121 2.011 6.873 8.782 1.6904 -0.3054 -1.0536 +10368TIP3 OH253122 4.548 0.900 3.578 -0.6791 0.5418 0.6083 +10368TIP3 H153123 4.492 0.974 3.554 -0.6085 0.5187 0.3687 +10368TIP3 H253124 4.544 0.897 3.674 -0.3873 1.0873 0.6434 +10369TIP3 OH253125 0.703 2.570 0.213 0.2103 -0.1357 1.0466 +10369TIP3 H153126 0.763 2.548 0.284 -0.2389 -1.8800 0.9299 +10369TIP3 H253127 0.710 2.496 0.152 0.7738 1.4083 -0.8857 +10370TIP3 OH253128 6.263 4.676 1.475 0.1542 0.2235 -0.2080 +10370TIP3 H153129 6.315 4.596 1.473 0.3873 0.3130 1.3330 +10370TIP3 H253130 6.268 4.710 1.385 0.4830 -1.1937 -0.7566 +10371TIP3 OH253131 7.524 7.456 7.878 0.2784 0.2395 -0.5186 +10371TIP3 H153132 7.604 7.435 7.830 -0.5544 3.0758 -3.4504 +10371TIP3 H253133 7.454 7.448 7.814 -1.0868 2.8307 0.4905 +10372TIP3 OH253134 5.186 6.556 9.661 -0.1638 -0.4494 0.8261 +10372TIP3 H153135 5.129 6.614 9.713 -0.5775 -0.4764 0.4097 +10372TIP3 H253136 5.260 6.538 9.719 0.5862 1.4484 0.5438 +10373TIP3 OH253137 2.046 1.852 1.077 0.0110 -0.5521 -0.2481 +10373TIP3 H153138 2.013 1.877 1.163 -1.8250 -3.1819 -0.0499 +10373TIP3 H253139 1.974 1.870 1.017 1.1643 0.9718 -1.2404 +10374TIP3 OH253140 3.578 1.609 1.646 -0.4716 -0.1359 -0.3852 +10374TIP3 H153141 3.631 1.561 1.582 -1.5460 0.1702 -1.5379 +10374TIP3 H253142 3.488 1.582 1.629 -0.8074 0.1707 0.8197 +10375TIP3 OH253143 0.398 1.924 8.571 -0.1950 0.5083 0.2293 +10375TIP3 H153144 0.401 1.829 8.561 1.7529 0.6801 -1.2701 +10375TIP3 H253145 0.431 1.940 8.659 0.3311 -0.1674 0.1603 +10376TIP3 OH253146 4.184 5.086 8.084 0.3539 0.7511 0.2273 +10376TIP3 H153147 4.186 5.127 7.997 -0.5975 0.0150 -0.1638 +10376TIP3 H253148 4.261 5.029 8.085 0.5163 0.9609 -0.0367 +10377TIP3 OH253149 3.058 6.177 7.168 -0.0188 -0.0221 0.0218 +10377TIP3 H153150 3.061 6.256 7.222 3.7425 -1.3889 2.2229 +10377TIP3 H253151 3.095 6.204 7.084 -1.8131 1.1568 -0.4483 +10378TIP3 OH253152 2.308 5.116 7.918 0.4113 0.0067 -0.4633 +10378TIP3 H153153 2.362 5.187 7.951 0.0420 0.0459 0.0754 +10378TIP3 H253154 2.345 5.037 7.959 -0.6034 0.1548 0.7932 +10379TIP3 OH253155 0.788 1.224 8.768 0.4022 -0.1721 -0.5926 +10379TIP3 H153156 0.795 1.129 8.765 -0.9837 -0.5101 2.5377 +10379TIP3 H253157 0.718 1.245 8.705 -0.0811 -1.3544 -0.4699 +10380TIP3 OH253158 2.019 4.790 7.058 -0.2914 -0.6970 0.0349 +10380TIP3 H153159 2.021 4.818 6.967 -1.3158 0.0153 0.2212 +10380TIP3 H253160 1.985 4.865 7.107 2.3971 -0.2023 1.3704 +10381TIP3 OH253161 5.017 1.016 1.276 -0.0880 -0.3723 0.0697 +10381TIP3 H153162 5.010 0.944 1.214 2.5565 -0.1978 -0.5661 +10381TIP3 H253163 4.939 1.009 1.330 -1.4807 -1.7593 -1.9809 +10382TIP3 OH253164 6.504 1.295 8.727 0.1571 -0.0154 0.0582 +10382TIP3 H153165 6.421 1.264 8.691 0.4932 -0.4871 -0.3118 +10382TIP3 H253166 6.541 1.219 8.772 0.9749 -0.1694 -0.8405 +10383TIP3 OH253167 5.273 4.469 2.338 -0.0276 -0.0693 -0.1436 +10383TIP3 H153168 5.302 4.468 2.247 1.8705 0.3618 0.3954 +10383TIP3 H253169 5.208 4.399 2.344 0.0362 -0.2986 -1.7583 +10384TIP3 OH253170 6.200 6.735 0.913 -0.3636 0.1796 -0.2071 +10384TIP3 H153171 6.240 6.776 0.836 -0.4480 0.0709 -0.3092 +10384TIP3 H253172 6.195 6.805 0.978 -0.8721 0.4290 -0.5129 +10385TIP3 OH253173 3.663 7.294 7.917 -0.0071 0.0133 0.4368 +10385TIP3 H153174 3.714 7.309 7.837 1.3377 0.0899 1.2762 +10385TIP3 H253175 3.604 7.222 7.896 1.1813 -0.7834 -0.2639 +10386TIP3 OH253176 4.933 0.693 8.692 0.2550 0.8652 0.0130 +10386TIP3 H153177 4.857 0.677 8.636 -0.4833 0.4470 1.1022 +10386TIP3 H253178 4.938 0.615 8.749 2.2407 0.3041 -0.8369 +10387TIP3 OH253179 4.833 0.675 3.477 0.1210 -0.2512 0.2790 +10387TIP3 H153180 4.876 0.688 3.392 0.1555 -0.0868 0.3199 +10387TIP3 H253181 4.895 0.710 3.541 -0.1549 0.1681 0.3227 +10388TIP3 OH253182 5.348 7.561 9.561 0.2567 1.0649 -0.1150 +10388TIP3 H153183 5.292 7.625 9.606 -1.6340 1.1414 -2.3723 +10388TIP3 H253184 5.411 7.615 9.513 -1.1006 1.3129 -1.7170 +10389TIP3 OH253185 5.019 2.023 3.195 0.3199 -0.3713 0.3092 +10389TIP3 H153186 5.045 1.970 3.120 0.4196 -0.8546 0.6833 +10389TIP3 H253187 5.068 1.987 3.269 0.3705 0.2235 0.5775 +10390TIP3 OH253188 4.709 0.654 2.370 0.3595 -0.3623 -0.7912 +10390TIP3 H153189 4.646 0.587 2.340 0.9162 -0.9135 -0.7559 +10390TIP3 H253190 4.760 0.674 2.292 0.6088 -0.4459 -0.6499 +10391TIP3 OH253191 5.755 6.640 7.558 0.2365 -0.0507 0.1006 +10391TIP3 H153192 5.789 6.664 7.472 1.0522 -2.6914 -0.4272 +10391TIP3 H253193 5.699 6.713 7.584 1.2362 1.5230 -1.9439 +10392TIP3 OH253194 3.461 0.864 0.869 -0.2454 -0.7644 -0.6549 +10392TIP3 H153195 3.407 0.939 0.846 0.2834 -0.1805 -0.0116 +10392TIP3 H253196 3.407 0.788 0.846 -0.0057 -0.2548 -3.2854 +10393TIP3 OH253197 1.539 6.533 9.682 -0.0426 0.5630 -0.3118 +10393TIP3 H153198 1.519 6.443 9.709 1.3094 -0.0182 -1.1260 +10393TIP3 H253199 1.619 6.555 9.730 -0.5873 1.4961 0.1889 +10394TIP3 OH253200 5.266 2.709 0.209 -0.0720 0.1526 -0.3525 +10394TIP3 H153201 5.297 2.657 0.135 -0.4449 -0.7763 0.1132 +10394TIP3 H253202 5.343 2.754 0.242 0.3957 -0.5863 -0.4088 +10395TIP3 OH253203 6.544 6.213 0.751 0.3068 0.2121 -0.4034 +10395TIP3 H153204 6.514 6.192 0.663 -0.0762 1.1321 -0.5092 +10395TIP3 H253205 6.557 6.308 0.749 1.8081 0.0520 0.0782 +10396TIP3 OH253206 6.286 3.122 2.614 -0.2010 -0.4210 0.0908 +10396TIP3 H153207 6.205 3.072 2.607 -0.6656 0.5055 -1.8039 +10396TIP3 H253208 6.257 3.212 2.632 0.3438 0.0018 -1.0478 +10397TIP3 OH253209 4.338 3.105 2.629 0.0119 0.5325 0.2085 +10397TIP3 H153210 4.283 3.076 2.702 0.8584 -2.2037 -0.1652 +10397TIP3 H253211 4.288 3.082 2.551 0.1873 1.2518 -0.1295 +10398TIP3 OH253212 2.665 3.735 0.679 -0.3197 -0.2426 0.3594 +10398TIP3 H153213 2.682 3.748 0.585 1.2409 -0.4191 0.5893 +10398TIP3 H253214 2.615 3.813 0.704 -2.7951 -1.2547 -1.0525 +10399TIP3 OH253215 2.298 3.673 8.780 -0.4314 -0.0381 -0.3845 +10399TIP3 H153216 2.303 3.583 8.813 1.0999 0.3386 0.5036 +10399TIP3 H253217 2.316 3.664 8.686 0.4712 -0.6039 -0.1746 +10400TIP3 OH253218 1.254 5.459 1.814 -0.1516 0.7037 0.1433 +10400TIP3 H153219 1.343 5.490 1.833 0.5888 -0.6596 -0.9123 +10400TIP3 H253220 1.246 5.377 1.862 -0.7537 0.6912 0.0341 +10401TIP3 OH253221 0.752 4.948 8.107 0.1204 -0.1607 0.7110 +10401TIP3 H153222 0.845 4.926 8.112 0.1566 -0.3518 -0.4555 +10401TIP3 H253223 0.707 4.863 8.111 -0.0047 -0.0788 1.1281 +10402TIP3 OH253224 3.114 7.266 7.792 -0.1738 -0.3480 -0.5560 +10402TIP3 H153225 3.180 7.203 7.763 0.9488 0.4608 0.1287 +10402TIP3 H253226 3.129 7.276 7.886 -1.7237 -0.6286 -0.2538 +10403TIP3 OH253227 5.880 6.723 0.998 -0.5557 -0.3145 -0.2977 +10403TIP3 H153228 5.816 6.749 1.064 -0.9540 0.0896 -0.8322 +10403TIP3 H253229 5.962 6.764 1.026 -0.8188 0.2124 -0.2803 +10404TIP3 OH253230 6.901 4.243 1.637 0.1985 0.0584 0.1147 +10404TIP3 H153231 6.862 4.330 1.649 0.5561 0.4567 -1.3616 +10404TIP3 H253232 6.952 4.228 1.716 -0.8866 0.6366 0.9478 +10405TIP3 OH253233 7.288 3.748 1.521 0.2328 -0.4698 -0.6436 +10405TIP3 H153234 7.357 3.767 1.585 0.9401 -0.0529 -1.5158 +10405TIP3 H253235 7.312 3.798 1.443 -0.8270 -0.6593 -1.1171 +10406TIP3 OH253236 4.383 2.536 8.335 -0.2628 0.2980 0.1049 +10406TIP3 H153237 4.361 2.456 8.382 1.0333 -1.6207 -2.2879 +10406TIP3 H253238 4.300 2.582 8.324 -1.1861 -1.1296 0.8465 +10407TIP3 OH253239 4.395 3.193 8.372 0.3092 -0.1519 -0.6015 +10407TIP3 H153240 4.337 3.270 8.370 -0.0496 -0.4109 -0.3797 +10407TIP3 H253241 4.483 3.229 8.361 0.0666 0.2048 -1.4149 +10408TIP3 OH253242 4.556 3.511 2.634 0.1471 -0.1444 0.2407 +10408TIP3 H153243 4.595 3.424 2.631 -1.4056 -0.8674 -0.1722 +10408TIP3 H253244 4.462 3.495 2.627 -0.1004 1.6578 -1.2682 +10409TIP3 OH253245 0.296 2.013 8.083 -0.0657 -0.0405 -0.3278 +10409TIP3 H153246 0.372 2.032 8.137 -0.1147 1.1536 -0.6502 +10409TIP3 H253247 0.242 1.955 8.136 1.6388 -1.9944 -0.5718 +10410TIP3 OH253248 0.050 2.196 9.422 -0.5050 -0.2460 -0.1008 +10410TIP3 H153249 0.067 2.163 9.510 0.6553 0.5520 0.0030 +10410TIP3 H253250 0.112 2.268 9.411 -3.1067 2.1831 -0.1590 +10411TIP3 OH253251 2.312 2.437 1.363 -0.2407 0.1092 0.2448 +10411TIP3 H153252 2.365 2.357 1.365 -0.3036 0.0814 1.3282 +10411TIP3 H253253 2.362 2.500 1.414 0.3680 1.1463 -1.5571 +10412TIP3 OH253254 0.145 3.112 8.641 0.1743 -1.1206 0.4650 +10412TIP3 H153255 0.135 3.204 8.615 0.3680 -0.8271 1.3822 +10412TIP3 H253256 0.060 3.087 8.676 0.3638 -1.0201 1.0109 +10413TIP3 OH253257 7.140 1.944 1.360 -0.4437 -0.2357 -0.1438 +10413TIP3 H153258 7.076 2.012 1.383 1.1819 1.1117 0.6806 +10413TIP3 H253259 7.192 1.984 1.290 -0.5719 -1.3737 -0.9165 +10414TIP3 OH253260 1.880 5.491 9.505 0.3071 0.6134 -0.1474 +10414TIP3 H153261 1.793 5.466 9.473 0.5140 -0.8581 0.3870 +10414TIP3 H253262 1.864 5.523 9.594 0.4633 -1.0771 0.5218 +10415TIP3 OH253263 2.782 7.026 8.888 0.6000 0.5714 0.5720 +10415TIP3 H153264 2.824 6.941 8.902 0.8314 0.1974 -1.8738 +10415TIP3 H253265 2.693 7.005 8.861 0.8819 1.0319 -0.8022 +10416TIP3 OH253266 3.822 0.002 2.018 -0.7422 -0.4302 0.1939 +10416TIP3 H153267 3.756 0.072 2.017 -1.8113 -1.4101 -0.0800 +10416TIP3 H253268 3.904 0.046 1.994 -1.4166 0.6904 -0.1444 +10417TIP3 OH253269 1.615 7.421 8.845 0.0735 -0.0898 -0.0569 +10417TIP3 H153270 1.524 7.450 8.837 0.6174 1.4249 -0.9521 +10417TIP3 H253271 1.622 7.393 8.937 -1.2766 -0.2076 0.0387 +10418TIP3 OH253272 3.729 5.472 8.141 -0.0764 0.0286 0.5517 +10418TIP3 H153273 3.806 5.520 8.171 0.6488 0.5975 -1.9392 +10418TIP3 H253274 3.759 5.428 8.061 -1.8237 -1.3736 0.6206 +10419TIP3 OH253275 2.029 3.616 8.401 0.6319 -0.2876 0.2597 +10419TIP3 H153276 2.040 3.708 8.426 2.5288 0.4746 -2.8220 +10419TIP3 H253277 1.960 3.617 8.334 0.5259 -1.1625 0.3440 +10420TIP3 OH253278 3.060 5.517 6.490 0.3289 -0.1744 0.5710 +10420TIP3 H153279 3.065 5.521 6.585 1.1833 -1.7292 0.6212 +10420TIP3 H253280 3.146 5.484 6.462 -0.2620 -0.7657 -0.6543 +10421TIP3 OH253281 5.652 0.388 8.330 0.4987 0.0521 -0.2666 +10421TIP3 H153282 5.599 0.389 8.410 2.2186 -1.8768 1.0231 +10421TIP3 H253283 5.617 0.314 8.280 -2.1611 2.6664 -2.6171 +10422TIP3 OH253284 3.168 2.419 7.811 -0.5719 0.1071 0.0151 +10422TIP3 H153285 3.087 2.459 7.780 0.1461 0.7105 -1.1576 +10422TIP3 H253286 3.232 2.490 7.808 -0.2067 -0.0947 1.8934 +10423TIP3 OH253287 1.208 2.368 9.166 0.2370 -0.2280 -0.1130 +10423TIP3 H153288 1.209 2.461 9.142 0.6807 0.1519 1.2819 +10423TIP3 H253289 1.269 2.327 9.105 0.8459 0.5889 -0.0789 +10424TIP3 OH253290 5.976 3.082 8.517 0.5109 -0.4085 0.3003 +10424TIP3 H153291 5.950 3.018 8.451 0.4311 -0.3593 0.2835 +10424TIP3 H253292 6.064 3.109 8.492 0.6311 -0.6725 0.4294 +10425TIP3 OH253293 4.085 7.104 7.178 0.2798 0.3147 -0.3106 +10425TIP3 H153294 4.084 7.136 7.088 0.3636 -0.2807 -0.5293 +10425TIP3 H253295 4.178 7.095 7.200 0.2587 0.1455 -0.2852 +10426TIP3 OH253296 1.748 1.683 9.525 0.2848 0.1765 -0.3032 +10426TIP3 H153297 1.655 1.662 9.529 0.3876 -0.0447 1.1612 +10426TIP3 H253298 1.792 1.599 9.511 0.2814 0.2930 -1.1011 +10427TIP3 OH253299 6.911 7.471 2.098 0.1213 -0.3047 -0.2153 +10427TIP3 H153300 6.998 7.444 2.068 0.2645 0.3431 -0.4003 +10427TIP3 H253301 6.927 7.548 2.153 -0.2956 -0.4753 0.1514 +10428TIP3 OH253302 2.076 4.056 8.290 0.1336 -0.0687 -0.3983 +10428TIP3 H153303 2.160 4.097 8.312 0.6258 -1.1501 -0.2101 +10428TIP3 H253304 2.076 3.973 8.337 -1.8660 0.7081 1.1384 +10429TIP3 OH253305 4.195 2.840 0.603 0.2263 -0.1481 0.0967 +10429TIP3 H153306 4.118 2.878 0.559 0.0523 -1.2427 -0.6065 +10429TIP3 H253307 4.176 2.848 0.696 -0.4388 0.2100 -0.0640 +10430TIP3 OH253308 3.811 1.167 8.729 -0.5358 0.0441 -0.3128 +10430TIP3 H153309 3.853 1.164 8.815 -1.7331 2.1060 0.4009 +10430TIP3 H253310 3.736 1.108 8.738 -0.0418 -0.6018 -0.3253 +10431TIP3 OH253311 4.869 0.522 7.379 -0.0003 -0.5511 -0.0334 +10431TIP3 H153312 4.773 0.528 7.384 -0.0501 -1.5273 0.2917 +10431TIP3 H253313 4.887 0.428 7.375 1.0285 -0.4331 1.3627 +10432TIP3 OH253314 5.940 7.516 9.227 -0.0934 0.3710 0.6004 +10432TIP3 H153315 5.885 7.441 9.203 0.1717 1.0345 -2.6213 +10432TIP3 H253316 5.880 7.591 9.224 -0.1722 0.4596 2.9351 +10433TIP3 OH253317 6.408 2.203 6.178 -0.6684 -0.1278 0.0977 +10433TIP3 H153318 6.419 2.292 6.213 -0.6387 -0.4349 0.9053 +10433TIP3 H253319 6.347 2.213 6.105 1.4777 0.9910 -1.6742 +10434TIP3 OH253320 6.994 5.556 9.979 0.2438 -0.0620 0.0065 +10434TIP3 H153321 6.923 5.614 10.004 0.3156 -1.2762 3.5385 +10434TIP3 H253322 7.068 5.614 9.960 -0.1344 1.1102 1.8679 +10435TIP3 OH253323 3.500 2.264 1.491 -0.2167 0.1968 -0.3022 +10435TIP3 H153324 3.459 2.218 1.418 -1.6486 -1.3531 1.3939 +10435TIP3 H253325 3.428 2.285 1.550 1.0693 -0.1744 1.4873 +10436TIP3 OH253326 6.768 5.461 0.840 -0.0121 0.3852 -0.1132 +10436TIP3 H153327 6.679 5.450 0.807 -1.0582 1.9331 1.9243 +10436TIP3 H253328 6.802 5.372 0.849 -2.5480 -0.5152 1.9391 +10437TIP3 OH253329 0.821 0.657 9.219 0.2576 -0.4937 0.4783 +10437TIP3 H153330 0.778 0.572 9.204 0.3528 -0.0983 -2.9629 +10437TIP3 H253331 0.915 0.637 9.216 0.2908 -0.4025 0.8516 +10438TIP3 OH253332 1.010 0.732 1.487 0.6249 -0.1790 -0.5432 +10438TIP3 H153333 0.987 0.644 1.515 0.0800 0.3233 0.6775 +10438TIP3 H253334 0.995 0.733 1.392 -0.4657 -1.0618 -0.3936 +10439TIP3 OH253335 2.869 1.845 0.388 0.2663 0.2144 -0.3007 +10439TIP3 H153336 2.949 1.813 0.429 -0.0406 -0.9341 -0.5785 +10439TIP3 H253337 2.800 1.787 0.420 0.0572 -0.9034 -2.6288 +10440TIP3 OH253338 5.591 4.221 1.870 -0.0937 0.1437 0.1510 +10440TIP3 H153339 5.592 4.141 1.923 -0.4662 0.4044 0.5615 +10440TIP3 H253340 5.594 4.190 1.780 2.7617 -0.2833 0.3065 +10441TIP3 OH253341 1.950 5.698 7.235 -0.1479 -0.1910 0.4072 +10441TIP3 H153342 1.900 5.627 7.195 -0.9341 0.7108 -0.2589 +10441TIP3 H253343 1.897 5.725 7.310 -0.1844 0.1332 0.2657 +10442TIP3 OH253344 6.422 3.600 1.539 0.4534 -0.0600 0.4609 +10442TIP3 H153345 6.344 3.569 1.492 0.2645 1.1721 -0.0939 +10442TIP3 H253346 6.492 3.543 1.509 0.1368 0.0744 -0.5843 +10443TIP3 OH253347 4.985 0.338 3.230 -0.9174 -0.8600 -0.1115 +10443TIP3 H153348 5.032 0.303 3.306 -2.2085 0.8787 1.5955 +10443TIP3 H253349 4.902 0.289 3.228 -0.3007 -1.9155 -1.3499 +10444TIP3 OH253350 5.424 2.800 2.737 0.0948 0.0381 0.4241 +10444TIP3 H153351 5.375 2.718 2.722 2.0494 -1.0792 -0.2372 +10444TIP3 H253352 5.414 2.849 2.655 -1.2390 0.5925 0.8895 +10445TIP3 OH253353 6.975 2.193 1.087 0.2089 -0.1458 -0.3124 +10445TIP3 H153354 6.947 2.284 1.084 0.5961 0.0960 1.7144 +10445TIP3 H253355 6.915 2.147 1.029 -1.7757 0.9772 0.7527 +10446TIP3 OH253356 3.731 1.473 0.863 0.2544 -0.0903 -0.2694 +10446TIP3 H153357 3.721 1.566 0.886 2.1286 -0.1316 0.8829 +10446TIP3 H253358 3.707 1.469 0.771 -2.5113 1.0272 0.2745 +10447TIP3 OH253359 0.294 5.491 7.472 -0.7769 0.0524 -0.0073 +10447TIP3 H153360 0.319 5.583 7.479 -1.6521 0.2751 0.3425 +10447TIP3 H253361 0.227 5.490 7.404 -0.4656 -0.3990 -0.3147 +10448TIP3 OH253362 5.962 3.885 7.503 0.7897 0.0498 0.3784 +10448TIP3 H153363 6.010 3.837 7.435 1.5322 1.8358 -0.4321 +10448TIP3 H253364 5.879 3.838 7.511 1.0677 -0.7707 -1.1038 +10449TIP3 OH253365 6.127 7.229 2.503 0.0779 0.2448 -1.2805 +10449TIP3 H153366 6.139 7.147 2.551 0.2347 1.1544 0.3398 +10449TIP3 H253367 6.099 7.203 2.416 -2.0956 -1.4844 -0.1597 +10450TIP3 OH253368 6.273 4.483 8.648 0.3942 -0.4135 1.3398 +10450TIP3 H153369 6.341 4.427 8.684 0.4415 -0.2733 1.4738 +10450TIP3 H253370 6.310 4.571 8.653 -0.7531 0.0302 3.8586 +10451TIP3 OH253371 6.024 3.544 8.261 -0.1620 -0.0065 0.3281 +10451TIP3 H153372 6.025 3.597 8.341 -1.8629 -0.9166 0.9987 +10451TIP3 H253373 5.945 3.573 8.214 1.0223 0.7996 -1.2568 +10452TIP3 OH253374 1.910 6.614 1.709 0.2777 -0.2200 -0.7548 +10452TIP3 H153375 1.964 6.547 1.751 -1.3418 -0.3726 1.2310 +10452TIP3 H253376 1.973 6.676 1.673 1.7877 -1.2677 -0.0270 +10453TIP3 OH253377 2.096 2.608 1.494 0.1340 -0.1946 0.0420 +10453TIP3 H153378 2.170 2.660 1.524 0.5965 -0.7778 -0.0623 +10453TIP3 H253379 2.034 2.671 1.460 0.3455 0.3456 0.6433 +10454TIP3 OH253380 5.344 1.921 3.095 0.4339 -0.1568 -0.1435 +10454TIP3 H153381 5.407 1.986 3.128 -0.0064 -0.1840 0.7582 +10454TIP3 H253382 5.301 1.965 3.021 2.3494 -0.5662 -1.5977 +10455TIP3 OH253383 0.306 1.858 6.919 -0.5361 -0.3143 -0.4511 +10455TIP3 H153384 0.356 1.936 6.896 -0.6611 0.3847 1.4395 +10455TIP3 H253385 0.331 1.793 6.853 1.2302 0.6637 -0.8228 +10456TIP3 OH253386 3.559 6.036 9.573 0.4875 -0.4431 -0.0068 +10456TIP3 H153387 3.632 6.054 9.632 -0.1484 0.1217 0.6189 +10456TIP3 H253388 3.481 6.064 9.621 0.1288 3.1953 -2.2738 +10457TIP3 OH253389 5.931 2.717 1.402 -0.3564 0.2003 0.1058 +10457TIP3 H153390 5.989 2.781 1.361 -1.6395 0.1508 -1.9434 +10457TIP3 H253391 5.980 2.686 1.478 1.6093 1.3086 -0.6168 +10458TIP3 OH253392 6.750 2.691 1.923 -0.2239 -0.2388 0.0434 +10458TIP3 H153393 6.824 2.635 1.948 0.7004 0.8803 -0.0916 +10458TIP3 H253394 6.739 2.751 1.997 -1.2520 -0.6336 0.2197 +10459TIP3 OH253395 6.568 5.591 0.316 -0.1427 0.6819 -0.5996 +10459TIP3 H153396 6.558 5.633 0.401 -0.4225 1.4103 -0.9823 +10459TIP3 H253397 6.535 5.503 0.329 -0.1287 0.7674 0.0614 +10460TIP3 OH253398 1.976 7.033 0.967 0.0393 -0.0114 0.3684 +10460TIP3 H153399 2.066 7.010 0.989 -0.1801 -0.6993 0.5610 +10460TIP3 H253400 1.954 7.104 1.028 -0.2093 -1.1887 1.7150 +10461TIP3 OH253401 6.491 4.899 7.475 -0.7667 -0.8188 0.3109 +10461TIP3 H153402 6.514 4.883 7.384 -1.2541 0.2342 -0.0110 +10461TIP3 H253403 6.465 4.813 7.509 -2.9260 -0.8502 -1.2356 +10462TIP3 OH253404 3.333 5.382 1.847 -0.0334 -0.0891 -0.3492 +10462TIP3 H153405 3.423 5.349 1.853 0.3342 0.8347 -0.6003 +10462TIP3 H253406 3.279 5.306 1.869 0.7694 -0.8825 -1.0048 +10463TIP3 OH253407 6.086 5.652 2.408 0.0250 0.1523 -0.2567 +10463TIP3 H153408 6.099 5.654 2.503 -0.9733 -0.4585 -0.0922 +10463TIP3 H253409 6.072 5.559 2.388 -0.7614 0.3921 -0.8590 +10464TIP3 OH253410 0.380 1.658 7.750 -0.7586 0.4829 0.0555 +10464TIP3 H153411 0.381 1.564 7.766 1.4362 0.5312 0.6108 +10464TIP3 H253412 0.291 1.686 7.771 -0.9565 -1.1826 1.6417 +10465TIP3 OH253413 6.396 7.067 8.553 0.4126 0.5835 0.0127 +10465TIP3 H153414 6.370 7.092 8.464 -0.9829 -0.5393 0.0655 +10465TIP3 H253415 6.321 7.019 8.587 1.3054 0.1465 1.4608 +10466TIP3 OH253416 3.615 0.250 9.892 0.2305 0.7547 -0.4000 +10466TIP3 H153417 3.679 0.207 9.949 -1.7249 -2.0211 -0.0613 +10466TIP3 H253418 3.666 0.292 9.823 2.3835 -2.1775 -0.7256 +10467TIP3 OH253419 3.701 1.070 0.774 0.1234 0.3311 -0.4262 +10467TIP3 H153420 3.739 0.985 0.795 0.2689 0.7199 0.9555 +10467TIP3 H253421 3.631 1.050 0.712 0.5907 -0.7161 -0.6323 +10468TIP3 OH253422 0.974 3.833 2.149 0.2118 -0.1053 -0.4207 +10468TIP3 H153423 0.905 3.847 2.085 -0.0248 1.8640 0.2129 +10468TIP3 H253424 0.935 3.772 2.212 -0.3070 -0.3766 -0.9830 +10469TIP3 OH253425 4.642 2.774 9.849 0.5040 -0.5405 0.2213 +10469TIP3 H153426 4.735 2.786 9.864 0.3047 2.3518 -0.3510 +10469TIP3 H253427 4.600 2.831 9.914 -0.7076 1.0932 -1.8757 +10470TIP3 OH253428 0.921 6.354 7.053 0.0698 0.8741 0.6095 +10470TIP3 H153429 0.888 6.419 7.115 -1.2789 1.0731 -0.2869 +10470TIP3 H253430 0.955 6.406 6.980 -1.7115 0.5931 -0.4565 +10471TIP3 OH253431 4.061 0.521 7.190 0.7969 0.1181 0.3571 +10471TIP3 H153432 4.136 0.570 7.223 0.3208 0.3651 1.1190 +10471TIP3 H253433 4.095 0.433 7.172 1.2146 0.1426 0.9729 +10472TIP3 OH253434 0.755 5.023 8.525 0.0737 0.1558 0.0480 +10472TIP3 H153435 0.690 4.957 8.501 -0.0235 0.7992 -1.6359 +10472TIP3 H253436 0.823 4.975 8.572 0.8423 -1.4969 -2.5633 +10473TIP3 OH253437 6.544 1.899 8.333 -0.0625 -0.0035 -0.7117 +10473TIP3 H153438 6.573 1.972 8.279 -0.9629 1.2223 0.4110 +10473TIP3 H253439 6.562 1.927 8.423 -1.0575 -0.8710 -0.2215 +10474TIP3 OH253440 0.967 5.163 1.122 0.0780 -0.0971 0.4351 +10474TIP3 H153441 1.023 5.085 1.121 -1.1172 -1.0093 0.9498 +10474TIP3 H253442 0.976 5.198 1.210 -0.3014 -0.3647 0.5834 +10475TIP3 OH253443 3.909 3.861 0.304 0.4479 0.4072 0.2508 +10475TIP3 H153444 3.933 3.808 0.228 1.7511 -0.6508 1.3318 +10475TIP3 H253445 3.936 3.950 0.282 1.4882 -0.0195 -0.2530 +10476TIP3 OH253446 0.824 7.399 9.003 0.3190 0.1359 0.0424 +10476TIP3 H153447 0.839 7.470 8.940 1.7991 0.6549 0.9453 +10476TIP3 H253448 0.897 7.339 8.989 -1.0132 -1.3637 -0.8461 +10477TIP3 OH253449 7.522 6.817 9.339 0.0338 -0.1171 0.1864 +10477TIP3 H153450 7.503 6.902 9.298 -0.2588 -0.7398 -1.0100 +10477TIP3 H253451 7.503 6.753 9.271 0.8467 -1.1173 0.8792 +10478TIP3 OH253452 5.850 1.209 7.028 -0.2596 -0.2279 0.3886 +10478TIP3 H153453 5.870 1.254 6.945 0.8112 -0.1642 0.6708 +10478TIP3 H253454 5.781 1.147 7.005 -0.6375 0.4464 -0.3495 +10479TIP3 OH253455 5.988 4.279 0.714 0.5087 0.0152 0.1652 +10479TIP3 H153456 5.999 4.185 0.701 -2.8089 -0.3199 -1.1233 +10479TIP3 H253457 6.051 4.319 0.654 -0.9387 -1.4935 -2.5513 +10480TIP3 OH253458 5.868 2.471 0.882 0.5174 0.5168 0.0492 +10480TIP3 H153459 5.854 2.387 0.926 0.2223 0.0238 -0.9778 +10480TIP3 H253460 5.902 2.528 0.951 1.5218 -0.6690 0.5679 +10481TIP3 OH253461 5.409 1.382 3.718 -0.1910 -0.0042 0.0781 +10481TIP3 H153462 5.324 1.344 3.697 0.0194 -0.2791 -0.3013 +10481TIP3 H253463 5.452 1.394 3.633 0.3873 -0.4572 0.2907 +10482TIP3 OH253464 1.118 4.225 7.664 -0.0590 -0.4004 -0.1103 +10482TIP3 H153465 1.209 4.244 7.643 0.0900 -0.6124 0.3177 +10482TIP3 H253466 1.111 4.130 7.656 0.4422 -0.7296 2.3069 +10483TIP3 OH253467 4.533 4.022 0.564 0.0104 0.1840 -0.2634 +10483TIP3 H153468 4.512 3.947 0.620 1.3924 -0.9127 -1.1435 +10483TIP3 H253469 4.468 4.089 0.587 0.0350 -0.5236 2.0366 +10484TIP3 OH253470 4.029 2.110 9.348 0.4676 0.0978 0.7545 +10484TIP3 H153471 4.049 2.152 9.264 -0.1276 -1.4085 -0.1792 +10484TIP3 H253472 4.041 2.016 9.331 -1.9207 -0.4447 1.6760 +10485TIP3 OH253473 4.133 2.002 0.666 0.3770 -0.1825 0.1560 +10485TIP3 H153474 4.081 1.928 0.634 -0.6981 1.1154 -1.2435 +10485TIP3 H253475 4.078 2.041 0.735 0.1365 0.3278 -0.3173 +10486TIP3 OH253476 4.747 1.045 0.576 0.0492 -0.0474 0.2110 +10486TIP3 H153477 4.835 1.017 0.551 -0.1297 -0.5060 0.0898 +10486TIP3 H253478 4.715 1.093 0.499 0.0323 -0.2491 0.0912 +10487TIP3 OH253479 2.564 4.209 1.681 -0.5601 -0.4423 -0.2987 +10487TIP3 H153480 2.510 4.279 1.646 -0.8644 -0.8804 -0.7155 +10487TIP3 H253481 2.591 4.240 1.767 1.0649 1.1274 -1.2967 +10488TIP3 OH253482 0.309 0.940 0.055 -0.9905 0.1718 0.4257 +10488TIP3 H153483 0.349 0.858 0.084 1.1383 0.0131 -2.4610 +10488TIP3 H253484 0.378 1.006 0.067 -1.5616 0.9041 -0.1358 +10489TIP3 OH253485 5.004 3.380 8.564 0.8552 0.1915 0.2191 +10489TIP3 H153486 4.917 3.342 8.577 1.6088 -1.8146 -0.3083 +10489TIP3 H253487 5.000 3.465 8.609 -1.9502 1.0541 -1.3767 +10490TIP3 OH253488 0.774 7.143 9.962 0.0862 0.0325 0.4895 +10490TIP3 H153489 0.826 7.212 10.003 0.2518 -0.3474 0.9165 +10490TIP3 H253490 0.772 7.167 9.869 2.0663 -0.5975 0.2434 +10491TIP3 OH253491 1.676 5.800 1.094 -0.2904 -0.0244 0.0074 +10491TIP3 H153492 1.621 5.805 1.015 -0.4101 0.7282 0.1292 +10491TIP3 H253493 1.733 5.877 1.088 -0.2922 0.0329 0.6485 +10492TIP3 OH253494 6.400 0.064 1.892 -0.0897 0.7926 0.2625 +10492TIP3 H153495 6.392 0.139 1.951 0.6628 0.7702 0.4033 +10492TIP3 H253496 6.352 0.089 1.814 0.4873 1.5824 0.1567 +10493TIP3 OH253497 5.470 3.056 7.652 -0.2931 0.5931 0.0295 +10493TIP3 H153498 5.462 3.035 7.559 -0.2364 0.0283 0.1507 +10493TIP3 H253499 5.433 2.980 7.697 1.0323 0.1881 0.4998 +10494TIP3 OH253500 1.961 2.324 9.894 -0.2235 0.4581 0.3878 +10494TIP3 H153501 1.889 2.373 9.934 -0.4415 -1.2910 2.2547 +10494TIP3 H253502 1.919 2.268 9.828 -0.8840 -1.6479 2.4760 +10495TIP3 OH253503 4.662 6.378 7.763 -0.0163 0.7422 0.0604 +10495TIP3 H153504 4.598 6.313 7.735 1.1398 -1.1816 1.5884 +10495TIP3 H253505 4.718 6.391 7.687 -2.2982 2.7599 -1.4496 +10496TIP3 OH253506 3.239 0.307 7.748 -0.2330 -0.7231 -0.2898 +10496TIP3 H153507 3.212 0.379 7.691 1.3352 0.0634 -0.0647 +10496TIP3 H253508 3.237 0.230 7.691 -0.7897 -0.3220 -0.8321 +10497TIP3 OH253509 2.771 6.068 9.148 0.0888 -0.4438 -0.4755 +10497TIP3 H153510 2.828 6.126 9.098 -0.5463 1.4549 0.8931 +10497TIP3 H253511 2.831 6.018 9.203 0.6625 -1.3319 -1.8398 +10498TIP3 OH253512 3.602 5.532 9.694 0.2511 -0.5089 -0.2821 +10498TIP3 H153513 3.665 5.589 9.649 0.8770 -0.5092 0.5799 +10498TIP3 H253514 3.631 5.530 9.785 -1.6598 0.4471 0.4177 +10499TIP3 OH253515 4.828 4.852 3.514 -0.2392 -0.1218 -0.5034 +10499TIP3 H153516 4.811 4.939 3.477 -1.3362 0.2536 0.7968 +10499TIP3 H253517 4.813 4.863 3.608 0.5218 -1.5090 -0.1969 +10500TIP3 OH253518 4.339 0.786 0.560 0.3118 0.0921 0.6026 +10500TIP3 H153519 4.296 0.869 0.581 -1.5447 -0.5479 -0.4994 +10500TIP3 H253520 4.276 0.719 0.586 0.9496 -0.9101 -0.3680 +10501TIP3 OH253521 7.299 5.894 0.728 -0.0558 -0.6963 0.1460 +10501TIP3 H153522 7.311 5.964 0.664 -0.3659 -0.8297 -0.0562 +10501TIP3 H253523 7.336 5.929 0.809 -2.0577 0.5164 0.5895 +10502TIP3 OH253524 0.310 3.793 0.828 -0.2029 -0.3953 0.3640 +10502TIP3 H153525 0.281 3.877 0.863 0.3250 0.6043 -1.4648 +10502TIP3 H253526 0.243 3.731 0.857 -1.8117 1.0540 -0.0551 +10503TIP3 OH253527 6.130 4.934 7.410 0.2452 -0.1827 -0.3691 +10503TIP3 H153528 6.043 4.972 7.408 0.7887 1.0895 -1.1196 +10503TIP3 H253529 6.179 4.990 7.470 0.1040 -1.9666 1.4973 +10504TIP3 OH253530 3.648 0.293 0.707 0.7874 0.0675 0.4681 +10504TIP3 H153531 3.624 0.386 0.700 -1.7599 -0.5017 0.6478 +10504TIP3 H253532 3.689 0.273 0.623 -0.4047 0.9098 -0.3499 +10505TIP3 OH253533 5.778 0.746 9.575 -0.8236 -1.0040 -0.1795 +10505TIP3 H153534 5.802 0.717 9.663 -0.5773 -1.8000 -0.4941 +10505TIP3 H253535 5.798 0.839 9.574 1.2979 -1.4075 -0.0936 +10506TIP3 OH253536 3.142 0.182 7.105 0.1914 -0.0188 0.2959 +10506TIP3 H153537 3.110 0.255 7.159 0.3515 -0.2770 0.7446 +10506TIP3 H253538 3.063 0.144 7.066 0.1718 0.9683 -0.6936 +10507TIP3 OH253539 4.313 5.302 9.333 -0.5008 -0.3156 0.1511 +10507TIP3 H153540 4.218 5.314 9.330 -0.5534 -0.2447 1.5885 +10507TIP3 H253541 4.350 5.388 9.315 -0.7160 -0.2574 -0.0072 +10508TIP3 OH253542 2.671 0.865 8.340 -0.2365 -0.1146 -0.2468 +10508TIP3 H153543 2.662 0.787 8.394 1.1000 -2.6329 -3.2944 +10508TIP3 H253544 2.610 0.850 8.267 0.7665 1.1754 -1.4002 +10509TIP3 OH253545 2.683 6.934 8.318 0.1040 0.6012 0.0461 +10509TIP3 H153546 2.621 7.005 8.333 -0.7790 -0.5943 2.5313 +10509TIP3 H253547 2.640 6.856 8.354 1.9363 -0.8012 -0.6295 +10510TIP3 OH253548 2.064 7.037 9.876 0.4053 -0.1220 0.1406 +10510TIP3 H153549 2.029 7.118 9.840 -1.1219 -0.6818 0.2881 +10510TIP3 H253550 2.158 7.042 9.860 0.4272 1.9344 0.6809 +10511TIP3 OH253551 6.481 7.021 0.489 0.4700 -0.4377 -0.0718 +10511TIP3 H153552 6.440 6.997 0.406 1.9956 1.6150 -1.5479 +10511TIP3 H253553 6.480 6.941 0.541 0.6080 -2.1634 -2.5631 +10512TIP3 OH253554 3.501 2.300 2.366 0.2413 -0.6281 -0.5622 +10512TIP3 H153555 3.589 2.338 2.367 1.2132 -2.7272 0.9135 +10512TIP3 H253556 3.506 2.231 2.299 -1.0819 0.7649 -2.2139 +10513TIP3 OH253557 5.316 4.098 0.613 -0.1881 0.5879 -0.5435 +10513TIP3 H153558 5.257 4.148 0.670 0.8067 0.5097 0.6036 +10513TIP3 H253559 5.259 4.058 0.547 -1.3143 1.1101 0.0968 +10514TIP3 OH253560 5.056 5.189 2.080 -0.4773 0.8782 -0.4959 +10514TIP3 H153561 4.983 5.203 2.140 0.0707 0.5585 0.2725 +10514TIP3 H253562 5.134 5.196 2.136 -0.0115 -1.1736 -0.7909 +10515TIP3 OH253563 3.999 1.715 7.359 0.2270 -0.2030 0.1515 +10515TIP3 H153564 4.048 1.638 7.329 -2.2976 -1.4774 -0.9942 +10515TIP3 H253565 4.022 1.784 7.296 -0.1753 -1.0574 -0.9604 +10516TIP3 OH253566 6.049 3.826 2.322 0.1438 0.2662 -0.1686 +10516TIP3 H153567 6.098 3.752 2.285 -1.2654 -0.1920 -1.2092 +10516TIP3 H253568 6.114 3.875 2.373 1.0991 -1.7541 0.6683 +10517TIP3 OH253569 3.522 0.035 0.747 -0.3394 -0.2118 -0.4587 +10517TIP3 H153570 3.612 0.013 0.769 -1.4060 -0.9575 4.2132 +10517TIP3 H253571 3.521 0.130 0.740 0.9163 -0.2569 -1.6826 +10518TIP3 OH253572 5.151 0.530 8.234 0.4540 0.0132 -0.6244 +10518TIP3 H153573 5.063 0.498 8.254 0.5427 0.0678 -0.1265 +10518TIP3 H253574 5.137 0.604 8.176 0.1946 -0.2776 -0.9340 +10519TIP3 OH253575 3.907 7.172 6.909 0.1096 0.4878 0.0136 +10519TIP3 H153576 3.988 7.193 6.862 0.4361 -0.0742 0.3051 +10519TIP3 H253577 3.885 7.084 6.879 -1.7031 1.4803 -1.8389 +10520TIP3 OH253578 4.283 3.821 1.774 0.0406 -0.5808 -0.4699 +10520TIP3 H153579 4.365 3.867 1.757 1.5088 -3.2539 -1.2787 +10520TIP3 H253580 4.311 3.737 1.812 -2.3246 -1.5101 -0.6421 +10521TIP3 OH253581 6.317 0.367 0.945 0.1548 0.0996 0.3263 +10521TIP3 H153582 6.360 0.443 0.983 1.5779 -0.0112 -0.9814 +10521TIP3 H253583 6.329 0.376 0.851 0.2189 -1.6518 0.1297 +10522TIP3 OH253584 3.600 4.218 3.023 -0.0229 -0.3543 0.0579 +10522TIP3 H153585 3.687 4.237 2.988 -0.1076 -1.3723 -0.7421 +10522TIP3 H253586 3.615 4.203 3.116 0.8422 -1.6251 -0.2653 +10523TIP3 OH253587 1.654 7.092 2.444 -0.1119 0.0588 0.4814 +10523TIP3 H153588 1.652 7.167 2.503 0.4661 0.7879 -0.4056 +10523TIP3 H253589 1.713 7.030 2.486 1.0135 0.9474 0.2451 +10524TIP3 OH253590 0.722 5.137 7.273 0.1204 -0.0116 0.7063 +10524TIP3 H153591 0.686 5.092 7.197 -2.0198 0.7671 1.1849 +10524TIP3 H253592 0.717 5.072 7.343 -2.6048 0.6922 1.3025 +10525TIP3 OH253593 6.324 3.585 0.828 0.7110 0.3104 0.0091 +10525TIP3 H153594 6.370 3.505 0.855 1.0175 1.0718 1.9512 +10525TIP3 H253595 6.394 3.645 0.802 0.5190 0.1744 -0.8566 +10526TIP3 OH253596 3.411 5.774 8.869 0.2014 -0.5477 -0.0848 +10526TIP3 H153597 3.471 5.734 8.806 0.5092 0.9335 -0.7721 +10526TIP3 H253598 3.330 5.789 8.820 0.2551 0.1048 0.0214 +10527TIP3 OH253599 3.243 4.271 6.887 -0.2767 0.3932 0.3057 +10527TIP3 H153600 3.258 4.181 6.917 0.1640 0.0582 -0.8561 +10527TIP3 H253601 3.326 4.315 6.902 -0.3256 0.4603 0.3785 +10528TIP3 OH253602 5.118 2.043 6.988 -0.2053 -0.0070 -0.1299 +10528TIP3 H153603 5.185 1.978 6.967 0.4569 1.0737 -1.5242 +10528TIP3 H253604 5.168 2.122 7.011 -0.9977 0.2377 0.8505 +10529TIP3 OH253605 4.343 6.575 3.154 -0.3771 -0.0030 1.1604 +10529TIP3 H153606 4.303 6.533 3.230 -1.3690 1.6081 1.5709 +10529TIP3 H253607 4.434 6.590 3.180 -0.8022 0.8803 2.2006 +10530TIP3 OH253608 2.846 7.321 1.029 0.0731 -0.0372 0.2442 +10530TIP3 H153609 2.806 7.393 1.078 0.4449 -0.3854 1.0797 +10530TIP3 H253610 2.933 7.353 1.006 0.2199 -0.2040 0.5715 +10531TIP3 OH253611 3.672 1.841 2.928 0.0549 -0.3147 -0.7757 +10531TIP3 H153612 3.756 1.881 2.905 0.6268 -1.3447 -0.5169 +10531TIP3 H253613 3.693 1.780 2.998 -1.5025 2.2218 2.1631 +10532TIP3 OH253614 3.115 6.747 9.078 -0.6975 0.1604 0.3534 +10532TIP3 H153615 3.034 6.735 9.128 -0.7402 -2.6681 -0.2203 +10532TIP3 H253616 3.185 6.739 9.143 -0.8360 0.5911 0.5569 +10533TIP3 OH253617 2.253 5.655 0.105 0.0699 -0.1083 0.2201 +10533TIP3 H153618 2.277 5.695 0.189 -2.0224 2.0503 -0.0937 +10533TIP3 H253619 2.230 5.730 0.050 1.5772 -1.4444 -2.4054 +10534TIP3 OH253620 6.509 5.832 1.783 0.2939 0.3456 -0.3495 +10534TIP3 H153621 6.495 5.749 1.828 -1.7639 -0.2651 -1.9519 +10534TIP3 H253622 6.573 5.878 1.837 -1.0308 -0.8513 2.4477 +10535TIP3 OH253623 0.286 6.065 2.845 -0.3973 0.7453 -0.2291 +10535TIP3 H153624 0.234 6.144 2.830 -0.6245 0.6942 0.3034 +10535TIP3 H253625 0.364 6.078 2.790 0.0904 1.8524 0.6671 +10536TIP3 OH253626 2.860 4.733 2.559 -0.1749 0.2558 0.0255 +10536TIP3 H153627 2.809 4.772 2.630 1.2177 1.5643 0.3710 +10536TIP3 H253628 2.913 4.805 2.525 1.7792 -1.0981 0.0131 +10537TIP3 OH253629 7.231 6.618 8.449 0.5021 0.5500 0.3116 +10537TIP3 H153630 7.304 6.673 8.477 0.3561 1.3891 -0.8312 +10537TIP3 H253631 7.252 6.531 8.482 2.3153 0.6397 -0.4600 +10538TIP3 OH253632 4.792 5.359 1.001 -0.2388 -0.2550 -0.1405 +10538TIP3 H153633 4.736 5.402 1.066 -0.0129 -0.8666 0.4751 +10538TIP3 H253634 4.743 5.280 0.976 -0.0944 -0.2819 -0.3392 +10539TIP3 OH253635 2.650 2.904 1.086 0.1100 -0.1940 -0.3463 +10539TIP3 H153636 2.648 2.975 1.151 0.1077 -0.1221 -0.4240 +10539TIP3 H253637 2.644 2.949 1.002 3.4554 0.0305 -0.6254 +10540TIP3 OH253638 3.667 0.470 0.299 0.2014 0.2744 -0.0415 +10540TIP3 H153639 3.604 0.541 0.289 -0.6692 -0.3940 0.5443 +10540TIP3 H253640 3.713 0.466 0.216 -2.0997 -0.7055 -1.3641 +10541TIP3 OH253641 1.127 0.167 0.252 -0.5676 0.1595 -0.1915 +10541TIP3 H153642 1.204 0.224 0.258 -1.1206 0.9902 -0.8476 +10541TIP3 H253643 1.083 0.195 0.172 -1.9240 0.1410 0.5339 +10542TIP3 OH253644 3.823 0.352 0.490 -0.3573 0.4324 -0.3939 +10542TIP3 H153645 3.918 0.358 0.476 -0.1105 0.6748 1.2301 +10542TIP3 H253646 3.787 0.415 0.428 0.6029 0.9249 -0.4781 +10543TIP3 OH253647 0.981 5.035 7.634 -0.3067 -0.0496 0.4807 +10543TIP3 H153648 1.027 5.119 7.636 -0.8893 0.4172 4.6668 +10543TIP3 H253649 1.021 4.984 7.704 -1.9230 -2.1314 -0.0180 +10544TIP3 OH253650 6.539 3.182 8.756 0.2124 0.5000 0.2565 +10544TIP3 H153651 6.557 3.251 8.692 -0.4049 1.5441 1.1583 +10544TIP3 H253652 6.537 3.228 8.840 0.0962 -0.6830 0.9257 +10545TIP3 OH253653 2.869 3.504 0.137 -0.1583 -0.0501 0.5833 +10545TIP3 H153654 2.898 3.499 0.046 0.8292 -0.8316 0.9188 +10545TIP3 H253655 2.791 3.448 0.140 0.2015 -0.5757 0.3578 +10546TIP3 OH253656 3.943 4.113 6.913 -0.0919 0.1479 -0.4352 +10546TIP3 H153657 3.927 4.208 6.917 1.7474 0.5292 4.6899 +10546TIP3 H253658 4.037 4.106 6.898 0.1923 -0.6658 1.4727 +10547TIP3 OH253659 1.715 5.889 2.744 -0.0552 -0.1989 -0.2219 +10547TIP3 H153660 1.684 5.908 2.833 -0.7250 -1.5747 -0.1237 +10547TIP3 H253661 1.800 5.847 2.757 -0.3698 -0.8371 -0.1896 +10548TIP3 OH253662 5.908 5.925 9.710 -0.6755 0.1292 0.6032 +10548TIP3 H153663 5.930 6.008 9.668 2.9918 -0.4531 1.0569 +10548TIP3 H253664 5.875 5.870 9.638 0.3335 0.8582 -0.4615 +10549TIP3 OH253665 0.251 0.570 1.820 -0.5962 0.9796 -0.3427 +10549TIP3 H153666 0.173 0.617 1.849 0.3230 1.8842 0.6989 +10549TIP3 H253667 0.294 0.630 1.759 0.5253 1.4888 0.9102 +10550TIP3 OH253668 2.200 3.154 0.396 -0.1593 -0.3841 -0.0273 +10550TIP3 H153669 2.184 3.097 0.321 1.0729 -0.0834 -0.5331 +10550TIP3 H253670 2.248 3.099 0.458 -1.6319 -0.8002 0.8211 +10551TIP3 OH253671 5.570 5.524 2.270 0.4056 -0.3752 -0.0817 +10551TIP3 H153672 5.499 5.512 2.332 -0.2657 3.9145 0.2853 +10551TIP3 H253673 5.528 5.519 2.184 0.2906 -0.9911 0.0086 +10552TIP3 OH253674 6.461 3.834 0.998 0.1097 0.1246 -0.4395 +10552TIP3 H153675 6.371 3.840 1.031 0.4009 0.1697 0.3702 +10552TIP3 H253676 6.451 3.819 0.904 -0.7365 1.2738 -0.5526 +10553TIP3 OH253677 3.840 1.234 1.615 0.1576 0.1955 0.3188 +10553TIP3 H153678 3.912 1.263 1.559 -0.1227 0.8896 0.3185 +10553TIP3 H253679 3.788 1.176 1.559 1.0649 -0.8533 0.5106 +10554TIP3 OH253680 6.104 1.178 1.595 -0.3906 -0.2140 -0.1899 +10554TIP3 H153681 6.124 1.266 1.562 -2.6009 0.0182 -1.0488 +10554TIP3 H253682 6.079 1.193 1.687 -1.8961 0.2793 -0.6400 +10555TIP3 OH253683 0.258 1.934 1.858 -0.3559 0.0213 -0.5917 +10555TIP3 H153684 0.236 1.968 1.771 0.9384 0.2358 -0.8424 +10555TIP3 H253685 0.175 1.937 1.906 -0.6343 2.0236 -1.1144 +10556TIP3 OH253686 6.469 2.478 3.201 0.0401 -0.3848 -0.6911 +10556TIP3 H153687 6.382 2.439 3.206 -0.3094 0.3034 -1.2855 +10556TIP3 H253688 6.512 2.451 3.282 -0.7131 -0.7539 -0.4064 +10557TIP3 OH253689 5.839 5.034 1.985 -0.1137 0.1302 0.3847 +10557TIP3 H153690 5.822 5.009 1.894 -0.1514 0.4525 0.3017 +10557TIP3 H253691 5.907 4.973 2.014 0.1875 0.2799 0.0112 +10558TIP3 OH253692 3.897 6.065 0.265 0.1097 -0.3095 -0.5560 +10558TIP3 H153693 3.971 6.073 0.204 -0.3585 2.9969 -0.8538 +10558TIP3 H253694 3.938 6.043 0.349 1.1348 -1.1399 -1.2371 +10559TIP3 OH253695 2.156 0.120 1.423 0.1966 -0.0188 0.4267 +10559TIP3 H153696 2.193 0.195 1.469 0.4082 0.7567 -0.9293 +10559TIP3 H253697 2.226 0.055 1.424 0.8045 0.5942 -0.1423 +10560TIP3 OH253698 6.423 3.910 2.211 -0.0382 0.0236 -0.1884 +10560TIP3 H153699 6.431 3.841 2.276 -2.0173 0.2536 0.3503 +10560TIP3 H253700 6.388 3.866 2.133 -0.4888 0.2763 -0.1272 +10561TIP3 OH253701 5.269 1.508 1.042 0.8533 0.3640 0.8071 +10561TIP3 H153702 5.356 1.532 1.074 1.8222 -1.3357 -0.4105 +10561TIP3 H253703 5.263 1.550 0.956 0.0250 1.2969 1.2922 +10562TIP3 OH253704 3.020 4.395 6.439 -0.2976 -0.1149 0.2367 +10562TIP3 H153705 3.011 4.313 6.488 1.1784 0.6775 1.9335 +10562TIP3 H253706 2.966 4.382 6.361 0.0720 -2.7692 0.3410 +10563TIP3 OH253707 0.337 1.182 2.354 0.3549 1.1329 0.7473 +10563TIP3 H153708 0.412 1.208 2.407 0.5499 1.6099 0.2379 +10563TIP3 H253709 0.352 1.089 2.336 0.8632 1.2492 0.5715 +10564TIP3 OH253710 1.958 1.463 0.664 -0.3380 0.2753 0.0195 +10564TIP3 H153711 1.985 1.397 0.727 -2.4352 -0.4195 0.2726 +10564TIP3 H253712 2.038 1.510 0.642 1.1149 -1.9170 0.3150 +10565TIP3 OH253713 5.945 3.498 0.174 0.1009 0.2668 0.3368 +10565TIP3 H153714 5.882 3.570 0.182 1.3661 1.4599 -0.0509 +10565TIP3 H253715 6.030 3.538 0.193 0.5424 -1.8425 3.5522 +10566TIP3 OH253716 2.953 1.968 7.249 0.0455 -0.2119 0.7143 +10566TIP3 H153717 2.963 1.918 7.168 0.2256 1.5139 -0.3687 +10566TIP3 H253718 2.863 2.000 7.247 -0.1002 -0.5608 1.4509 +10567TIP3 OH253719 5.150 3.966 9.686 0.1556 0.8678 -0.6587 +10567TIP3 H153720 5.192 3.963 9.600 0.0145 2.8889 -0.8668 +10567TIP3 H253721 5.106 3.882 9.695 3.8440 -1.2898 -0.5685 +10568TIP3 OH253722 5.185 7.524 0.367 -0.2547 0.0442 -0.3023 +10568TIP3 H153723 5.255 7.578 0.333 -1.6808 1.2785 -1.3958 +10568TIP3 H253724 5.167 7.460 0.298 1.2967 -1.8253 0.9056 +10569TIP3 OH253725 2.807 6.099 0.574 0.3294 0.6545 -0.1868 +10569TIP3 H153726 2.865 6.137 0.508 0.5073 -0.2745 -0.5777 +10569TIP3 H253727 2.859 6.029 0.614 0.5829 1.7964 1.6291 +10570TIP3 OH253728 4.418 5.588 9.336 -0.1635 0.2849 0.2576 +10570TIP3 H153729 4.498 5.607 9.384 0.0727 1.7006 -0.6182 +10570TIP3 H253730 4.360 5.661 9.356 -1.0353 -0.4321 0.4294 +10571TIP3 OH253731 3.433 2.230 8.727 0.5378 0.8053 0.0111 +10571TIP3 H153732 3.420 2.325 8.729 0.0727 0.7340 0.9977 +10571TIP3 H253733 3.359 2.197 8.675 0.1486 0.9154 0.4824 +10572TIP3 OH253734 3.598 4.355 8.695 0.1677 -0.3111 -1.0209 +10572TIP3 H153735 3.647 4.433 8.667 -1.0225 1.2638 1.0067 +10572TIP3 H253736 3.666 4.290 8.714 1.1572 -0.1508 -3.5792 +10573TIP3 OH253737 1.463 0.179 7.697 -0.1757 -0.0186 0.0504 +10573TIP3 H153738 1.424 0.225 7.771 0.9929 0.4239 0.4110 +10573TIP3 H253739 1.452 0.239 7.623 -0.7266 -0.1689 0.0046 +10574TIP3 OH253740 6.093 1.588 0.485 -0.2166 0.3324 0.0247 +10574TIP3 H153741 6.002 1.613 0.469 -0.2225 1.5841 1.7423 +10574TIP3 H253742 6.144 1.667 0.467 0.6743 -0.6064 -1.7892 +10575TIP3 OH253743 2.810 7.209 2.527 -0.1950 0.4277 0.9436 +10575TIP3 H153744 2.733 7.224 2.581 -0.3353 2.2249 0.3123 +10575TIP3 H253745 2.830 7.116 2.538 -1.8440 0.1614 1.8993 +10576TIP3 OH253746 4.601 6.154 8.104 0.3300 0.5149 -0.3036 +10576TIP3 H153747 4.625 6.142 8.012 1.1140 1.2104 -0.2094 +10576TIP3 H253748 4.653 6.230 8.132 -0.4826 0.7881 0.4987 +10577TIP3 OH253749 2.152 1.370 1.494 0.5385 0.0491 -0.4072 +10577TIP3 H153750 2.136 1.392 1.586 0.1648 -2.9910 0.3562 +10577TIP3 H253751 2.067 1.377 1.453 0.4853 0.2924 -0.2588 +10578TIP3 OH253752 0.722 6.464 1.743 -0.3457 0.0347 -0.1265 +10578TIP3 H153753 0.735 6.372 1.718 2.1845 0.3143 -0.0697 +10578TIP3 H253754 0.765 6.471 1.828 0.6982 1.5681 -0.7490 +10579TIP3 OH253755 0.701 3.387 2.800 0.4904 -0.3708 0.2379 +10579TIP3 H153756 0.624 3.374 2.744 -0.4975 2.0220 0.9054 +10579TIP3 H253757 0.744 3.302 2.801 -1.7519 -1.6200 -0.7635 +10580TIP3 OH253758 7.418 3.536 1.242 0.7302 -0.1984 -0.1128 +10580TIP3 H153759 7.452 3.519 1.330 -2.6216 -1.7697 1.0404 +10580TIP3 H253760 7.477 3.488 1.184 1.6518 -1.1275 1.5194 +10581TIP3 OH253761 0.921 7.223 8.619 0.0650 -0.2459 0.2700 +10581TIP3 H153762 0.997 7.260 8.575 0.8505 -0.4692 1.4052 +10581TIP3 H253763 0.955 7.190 8.703 -1.1792 -0.8032 0.5783 +10582TIP3 OH253764 0.277 7.146 7.827 -0.4260 0.0897 -0.3098 +10582TIP3 H153765 0.329 7.117 7.752 -0.2007 0.9361 -0.4933 +10582TIP3 H253766 0.195 7.098 7.819 0.5378 -1.7471 0.3353 +10583TIP3 OH253767 6.289 0.206 1.662 0.3827 0.0887 0.0013 +10583TIP3 H153768 6.324 0.281 1.615 -2.7014 1.6173 -0.1152 +10583TIP3 H253769 6.287 0.136 1.597 -0.5488 1.1629 -1.1851 +10584TIP3 OH253770 0.245 7.238 2.121 -0.1180 -0.1112 -0.1766 +10584TIP3 H153771 0.320 7.294 2.138 -1.3236 0.5552 3.9032 +10584TIP3 H253772 0.282 7.149 2.116 1.1560 0.4352 -0.8801 +10585TIP3 OH253773 3.955 4.117 0.481 0.6126 -0.1714 -0.3367 +10585TIP3 H153774 3.930 4.145 0.393 -0.3136 -0.2181 -0.1049 +10585TIP3 H253775 4.005 4.190 0.517 0.2161 0.2292 -0.5828 +10586TIP3 OH253776 1.221 3.049 9.033 -0.0307 0.3175 0.6189 +10586TIP3 H153777 1.296 3.014 9.081 0.3877 0.2409 -0.0770 +10586TIP3 H253778 1.220 3.000 8.951 -0.8215 0.3486 0.6017 +10587TIP3 OH253779 5.778 5.478 8.805 -0.3753 0.3109 0.2701 +10587TIP3 H153780 5.746 5.445 8.889 -0.6566 -0.6281 -0.1907 +10587TIP3 H253781 5.847 5.417 8.780 -0.9708 -0.0077 -0.6487 +10588TIP3 OH253782 1.087 6.526 2.156 -0.5046 0.4079 -0.7473 +10588TIP3 H153783 1.011 6.536 2.214 -1.7255 0.0133 -2.2215 +10588TIP3 H253784 1.115 6.616 2.138 -0.0209 0.5335 0.5212 +10589TIP3 OH253785 3.046 1.456 9.233 0.0440 -0.2902 -0.1893 +10589TIP3 H153786 3.100 1.534 9.242 -0.5228 0.0634 0.1842 +10589TIP3 H253787 3.074 1.399 9.305 0.4952 -0.4563 -0.4941 +10590TIP3 OH253788 1.112 3.994 1.533 0.7850 -0.0068 0.0639 +10590TIP3 H153789 1.017 4.010 1.534 0.5780 -1.2141 0.4613 +10590TIP3 H253790 1.126 3.936 1.458 1.1567 -0.1635 0.2513 +10591TIP3 OH253791 3.249 3.723 1.952 -0.2912 -0.0997 0.0141 +10591TIP3 H153792 3.157 3.734 1.978 -0.6421 0.1817 -1.2744 +10591TIP3 H253793 3.255 3.633 1.921 -0.1274 -0.1154 0.0882 +10592TIP3 OH253794 5.394 1.491 0.332 -0.5868 0.2790 0.4769 +10592TIP3 H153795 5.335 1.434 0.380 0.1598 -2.1246 -1.2401 +10592TIP3 H253796 5.382 1.467 0.240 1.9885 0.7010 -0.0601 +10593TIP3 OH253797 2.058 5.163 7.566 0.3895 -0.4008 0.2844 +10593TIP3 H153798 2.139 5.193 7.526 0.1058 -0.0532 -0.0424 +10593TIP3 H253799 2.064 5.192 7.657 0.3647 0.1772 0.1100 +10594TIP3 OH253800 2.334 3.681 6.953 0.1499 0.2210 -0.2381 +10594TIP3 H153801 2.272 3.616 6.923 1.0194 -0.9422 0.3963 +10594TIP3 H253802 2.324 3.682 7.048 2.6453 -1.7032 0.1394 +10595TIP3 OH253803 7.134 4.138 0.790 0.0081 0.4884 0.1103 +10595TIP3 H153804 7.100 4.131 0.880 0.8390 1.0115 0.4793 +10595TIP3 H253805 7.056 4.135 0.735 -0.3813 -1.6808 0.7217 +10596TIP3 OH253806 3.380 2.826 7.285 -0.4512 0.0274 -0.3718 +10596TIP3 H153807 3.388 2.775 7.204 1.0226 -1.1491 0.4598 +10596TIP3 H253808 3.399 2.916 7.257 -0.2587 -0.3067 -1.3887 +10597TIP3 OH253809 4.942 1.327 7.088 -0.4466 -0.1377 -0.1644 +10597TIP3 H153810 4.926 1.399 7.028 0.1991 1.8230 1.9019 +10597TIP3 H253811 5.037 1.318 7.091 -0.5224 -1.1785 -0.4780 +10598TIP3 OH253812 0.852 0.477 9.874 0.1158 -0.4091 0.5980 +10598TIP3 H153813 0.899 0.561 9.875 -0.6074 0.0183 0.0759 +10598TIP3 H253814 0.906 0.420 9.819 -0.2279 0.2461 -0.4631 +10599TIP3 OH253815 2.359 2.918 8.303 0.1503 0.5115 0.0937 +10599TIP3 H153816 2.303 2.988 8.268 0.6349 -0.4801 -3.0144 +10599TIP3 H253817 2.418 2.963 8.363 -1.3069 2.2739 0.2993 +10600TIP3 OH253818 3.163 7.593 0.632 -0.6017 -0.0057 -0.5612 +10600TIP3 H153819 3.097 7.635 0.577 1.0942 0.6146 -2.2243 +10600TIP3 H253820 3.216 7.665 0.666 -1.8875 -0.3181 2.4146 +10601TIP3 OH253821 3.662 3.633 8.421 0.1331 -0.3406 -0.3148 +10601TIP3 H153822 3.591 3.568 8.419 0.1531 -0.3407 -1.0313 +10601TIP3 H253823 3.642 3.686 8.499 -1.6849 0.8013 -1.4799 +10602TIP3 OH253824 0.082 7.144 0.120 -0.1125 -0.3215 -0.6502 +10602TIP3 H153825 0.132 7.074 0.077 1.9805 -0.0938 1.2386 +10602TIP3 H253826 0.014 7.166 0.057 2.5462 -0.2202 -3.7435 +10603TIP3 OH253827 6.504 2.508 8.705 -0.3209 0.1194 -0.1555 +10603TIP3 H153828 6.477 2.428 8.660 -2.0581 1.1772 -1.0977 +10603TIP3 H253829 6.473 2.497 8.795 -0.9003 -0.1058 -0.3799 +10604TIP3 OH253830 4.712 6.224 2.336 0.1836 -0.3731 -0.3492 +10604TIP3 H153831 4.721 6.294 2.401 -2.3580 0.1089 -0.4167 +10604TIP3 H253832 4.788 6.235 2.279 0.6098 1.4312 0.4885 +10605TIP3 OH253833 1.440 3.533 0.910 -0.2218 -0.0087 0.6734 +10605TIP3 H153834 1.395 3.536 0.994 -1.6772 -2.1528 0.0536 +10605TIP3 H253835 1.374 3.563 0.847 0.1732 -0.3503 0.0844 +10606TIP3 OH253836 6.076 6.492 7.882 0.2257 -0.2943 -0.3438 +10606TIP3 H153837 6.100 6.521 7.970 -0.0662 0.0140 -0.3668 +10606TIP3 H253838 6.117 6.406 7.873 -1.4750 -1.2981 0.9000 +10607TIP3 OH253839 3.738 2.454 1.020 0.0368 0.4670 0.2131 +10607TIP3 H153840 3.718 2.435 1.112 0.5629 -0.6844 0.1100 +10607TIP3 H253841 3.673 2.519 0.994 -1.0173 -0.2443 0.9991 +10608TIP3 OH253842 0.604 6.821 2.637 0.5331 0.1098 0.0363 +10608TIP3 H153843 0.587 6.850 2.726 -0.6333 0.4599 -0.2769 +10608TIP3 H253844 0.694 6.790 2.638 1.2469 2.0330 0.8435 +10609TIP3 OH253845 3.065 0.961 7.543 -0.5670 -0.4516 0.0871 +10609TIP3 H153846 2.971 0.971 7.527 -0.9834 -1.9522 1.3114 +10609TIP3 H253847 3.097 1.050 7.557 -1.3667 0.2888 -2.3557 +10610TIP3 OH253848 7.304 2.977 8.582 0.6334 0.4717 -0.3813 +10610TIP3 H153849 7.307 2.881 8.587 -0.5748 0.4516 0.6387 +10610TIP3 H253850 7.211 2.998 8.588 0.9746 1.7684 1.4609 +10611TIP3 OH253851 2.394 0.897 1.484 0.7270 0.0558 0.0443 +10611TIP3 H153852 2.320 0.849 1.447 0.9819 -0.4059 0.1366 +10611TIP3 H253853 2.357 0.982 1.509 0.2491 -0.1375 -0.0033 +10612TIP3 OH253854 1.935 7.434 1.517 1.1338 -0.0466 0.5019 +10612TIP3 H153855 2.017 7.473 1.486 1.5662 0.4557 2.1749 +10612TIP3 H253856 1.939 7.343 1.487 0.9044 0.6794 -1.9902 +10613TIP3 OH253857 3.176 3.466 7.932 -0.0413 -0.0052 0.0235 +10613TIP3 H153858 3.231 3.391 7.954 0.2384 0.3325 0.4929 +10613TIP3 H253859 3.129 3.439 7.853 0.1882 -0.6051 0.0876 +10614TIP3 OH253860 4.186 4.345 7.461 0.0587 0.0282 0.4497 +10614TIP3 H153861 4.126 4.385 7.398 -0.6339 -2.2731 -0.4555 +10614TIP3 H253862 4.272 4.376 7.434 -0.4849 1.5779 0.3654 +10615TIP3 OH253863 2.939 3.871 1.774 0.4164 -0.2327 0.1745 +10615TIP3 H153864 2.937 3.825 1.858 0.0771 1.3387 1.0560 +10615TIP3 H253865 2.847 3.893 1.757 0.5683 0.0752 -0.2557 +10616TIP3 OH253866 2.386 7.579 1.163 -0.5703 0.2830 0.4700 +10616TIP3 H153867 2.351 7.639 1.097 0.4060 -0.6944 -1.0042 +10616TIP3 H253868 2.456 7.627 1.206 0.9659 -0.1219 -1.4746 +10617TIP3 OH253869 5.731 4.485 1.112 0.4693 0.0548 -0.3128 +10617TIP3 H153870 5.692 4.497 1.199 2.2811 0.4219 0.4928 +10617TIP3 H253871 5.678 4.541 1.054 -0.3295 0.3511 0.6815 +10618TIP3 OH253872 1.684 2.323 8.864 -0.3258 0.0593 -0.2665 +10618TIP3 H153873 1.657 2.268 8.791 1.3230 0.2063 -1.0301 +10618TIP3 H253874 1.742 2.267 8.916 -1.1355 0.0950 0.7107 +10619TIP3 OH253875 3.322 5.104 1.989 -0.4235 -0.1690 -0.2619 +10619TIP3 H153876 3.330 5.066 1.901 -0.0419 1.3640 -0.9174 +10619TIP3 H253877 3.406 5.086 2.031 0.5306 1.6395 -1.2900 +10620TIP3 OH253878 4.637 4.435 0.455 0.1028 0.2599 0.1984 +10620TIP3 H153879 4.679 4.414 0.538 -1.3581 -1.6184 0.4980 +10620TIP3 H253880 4.666 4.525 0.436 0.5696 0.6755 2.6372 +10621TIP3 OH253881 6.358 3.737 8.466 0.1180 -0.1723 0.5878 +10621TIP3 H153882 6.340 3.831 8.464 -0.0379 -0.2034 0.5086 +10621TIP3 H253883 6.283 3.699 8.511 0.1841 -0.2585 0.6255 +10622TIP3 OH253884 1.054 4.813 7.783 -0.2880 0.0365 0.0003 +10622TIP3 H153885 1.010 4.760 7.716 -0.9513 1.5539 -0.8070 +10622TIP3 H253886 1.027 4.773 7.866 -2.5697 0.3775 -0.4958 +10623TIP3 OH253887 3.164 7.464 9.342 -0.6293 -0.0775 -0.3668 +10623TIP3 H153888 3.182 7.393 9.405 2.3182 0.2695 -0.6559 +10623TIP3 H253889 3.173 7.544 9.393 -0.3260 0.1520 -0.7717 +10624TIP3 OH253890 0.032 7.448 6.694 -0.1786 0.0022 0.4186 +10624TIP3 H153891 -0.003 7.478 6.611 0.9474 0.8101 0.2227 +10624TIP3 H253892 -0.024 7.374 6.718 -0.9925 0.2473 -0.6644 +10625TIP3 OH253893 2.451 1.885 0.431 0.7674 0.1085 0.3728 +10625TIP3 H153894 2.450 1.946 0.506 -1.2615 -1.1534 1.4695 +10625TIP3 H253895 2.379 1.915 0.375 -1.1785 -1.9205 1.5971 +10626TIP3 OH253896 5.169 4.006 7.385 0.1279 -0.1086 0.2535 +10626TIP3 H153897 5.201 4.022 7.473 0.6701 2.7895 -0.3788 +10626TIP3 H253898 5.074 4.020 7.391 0.3013 1.2350 0.2067 +10627TIP3 OH253899 6.956 1.942 2.309 0.6882 0.3965 -0.2985 +10627TIP3 H153900 7.033 1.886 2.314 -0.0043 -0.5105 0.8361 +10627TIP3 H253901 6.972 2.010 2.374 2.1359 2.4085 -2.5928 +10628TIP3 OH253902 4.822 4.678 0.154 0.4246 -0.5742 -0.0694 +10628TIP3 H153903 4.795 4.675 0.246 -0.5963 0.2411 -0.3214 +10628TIP3 H253904 4.744 4.652 0.105 1.0082 -1.1743 -0.7074 +10629TIP3 OH253905 4.639 2.064 0.201 0.2412 0.3787 0.0718 +10629TIP3 H153906 4.627 2.159 0.190 2.2368 0.7677 0.8816 +10629TIP3 H253907 4.580 2.042 0.274 1.4739 1.4847 1.4650 +10630TIP3 OH253908 3.962 6.449 1.960 0.6166 -0.0535 -0.2038 +10630TIP3 H153909 4.007 6.377 1.914 -0.1145 1.1027 -2.9200 +10630TIP3 H253910 3.870 6.423 1.959 0.4590 0.5069 -0.4347 +10631TIP3 OH253911 7.342 4.144 1.051 0.2830 -0.2882 -0.3836 +10631TIP3 H153912 7.275 4.200 1.091 -0.0898 -0.5842 -0.5811 +10631TIP3 H253913 7.352 4.178 0.962 1.5988 0.7948 0.1433 +10632TIP3 OH253914 2.568 3.282 1.996 -0.0259 -0.5716 -0.3180 +10632TIP3 H153915 2.553 3.210 2.057 0.0352 0.0191 0.4089 +10632TIP3 H253916 2.484 3.293 1.951 0.0634 -1.3064 -0.6682 +10633TIP3 OH253917 0.391 1.535 2.019 -0.4451 -0.1671 -0.1452 +10633TIP3 H153918 0.325 1.530 2.089 0.0499 1.9362 0.5298 +10633TIP3 H253919 0.397 1.628 1.998 0.1727 -0.6416 -2.3066 +10634TIP3 OH253920 3.056 0.323 9.126 -0.4436 -0.7481 -0.0275 +10634TIP3 H153921 3.022 0.277 9.203 -0.7707 -0.5247 -0.0370 +10634TIP3 H253922 3.068 0.254 9.061 -0.0542 -0.9544 0.2633 +10635TIP3 OH253923 1.034 7.200 2.461 0.2562 0.1060 0.4686 +10635TIP3 H153924 1.086 7.280 2.474 2.0189 -0.8213 -0.5020 +10635TIP3 H253925 0.991 7.213 2.376 0.0613 0.2526 0.5872 +10636TIP3 OH253926 1.382 0.665 8.791 -0.1066 -0.6525 0.1107 +10636TIP3 H153927 1.342 0.720 8.859 -2.2204 0.4519 -1.8664 +10636TIP3 H253928 1.474 0.690 8.791 -0.6040 1.3603 0.6992 +10637TIP3 OH253929 6.504 4.567 7.231 0.2986 -0.7832 -0.5511 +10637TIP3 H153930 6.514 4.662 7.224 -2.1436 -0.5733 -2.7837 +10637TIP3 H253931 6.500 4.551 7.326 -0.0787 1.4717 -0.1151 +10638TIP3 OH253932 0.137 0.686 6.563 -0.2472 0.1704 -0.5515 +10638TIP3 H153933 0.224 0.672 6.527 -0.5675 0.2297 -1.3622 +10638TIP3 H253934 0.106 0.599 6.588 0.8330 0.3420 1.6580 +10639TIP3 OH253935 6.597 1.861 7.722 -0.1545 -0.0310 0.6214 +10639TIP3 H153936 6.628 1.780 7.681 0.6834 0.7351 -0.3382 +10639TIP3 H253937 6.502 1.850 7.728 -0.0683 -1.0306 0.3914 +10640TIP3 OH253938 5.105 3.647 0.204 -0.0574 -0.3382 -0.3120 +10640TIP3 H153939 5.110 3.742 0.218 0.7125 -0.4469 0.2265 +10640TIP3 H253940 5.014 3.625 0.222 0.4006 -0.1631 2.8075 +10641TIP3 OH253941 3.129 0.787 7.923 0.2312 -0.2532 -0.1032 +10641TIP3 H153942 3.066 0.749 7.862 1.3012 -0.9406 -0.8176 +10641TIP3 H253943 3.210 0.739 7.906 1.4053 1.7615 -0.4080 +10642TIP3 OH253944 2.365 3.904 2.540 -0.3214 0.0879 -0.9176 +10642TIP3 H153945 2.297 3.955 2.585 0.3795 0.9731 -0.8376 +10642TIP3 H253946 2.439 3.964 2.534 0.1701 -0.5952 -1.7472 +10643TIP3 OH253947 0.807 2.448 8.311 -0.1695 0.0648 0.2258 +10643TIP3 H153948 0.821 2.466 8.218 1.1258 -0.3863 0.3113 +10643TIP3 H253949 0.786 2.354 8.314 -1.4203 0.3329 0.2872 +10644TIP3 OH253950 6.218 1.324 6.707 0.4333 -0.3930 0.2269 +10644TIP3 H153951 6.234 1.255 6.772 -1.8570 -0.0642 1.2309 +10644TIP3 H253952 6.196 1.277 6.627 1.1714 -0.8027 0.2545 +10645TIP3 OH253953 2.501 4.668 7.800 0.7990 0.3598 0.1720 +10645TIP3 H153954 2.524 4.706 7.716 0.8378 -0.3716 -0.1562 +10645TIP3 H253955 2.457 4.739 7.848 -0.5624 0.3652 -1.0172 +10646TIP3 OH253956 2.386 1.774 8.211 -0.2844 -0.0057 0.5016 +10646TIP3 H153957 2.338 1.832 8.270 0.5289 0.2824 0.9003 +10646TIP3 H253958 2.458 1.828 8.178 -1.3891 0.2298 -1.7246 +10647TIP3 OH253959 7.016 6.259 6.772 0.3013 -0.2046 0.7891 +10647TIP3 H153960 6.967 6.177 6.774 1.2532 -0.8313 -0.2890 +10647TIP3 H253961 6.949 6.328 6.782 -0.6895 -1.0476 0.1123 +10648TIP3 OH253962 5.902 4.501 2.058 -0.4732 0.3489 0.3242 +10648TIP3 H153963 5.890 4.407 2.073 -1.3701 -0.0033 -2.2120 +10648TIP3 H253964 5.996 4.510 2.041 -0.4340 -0.1284 0.2698 +10649TIP3 OH253965 4.233 3.766 7.788 0.2059 0.7729 0.0802 +10649TIP3 H153966 4.238 3.825 7.863 -1.5118 0.3590 0.5575 +10649TIP3 H253967 4.325 3.750 7.765 0.8394 0.1026 2.7061 +10650TIP3 OH253968 1.696 1.248 8.493 0.3608 0.1447 0.0868 +10650TIP3 H153969 1.631 1.284 8.433 0.4574 -0.6312 -0.5042 +10650TIP3 H253970 1.779 1.287 8.465 0.2392 0.7281 0.5091 +10651TIP3 OH253971 1.734 1.377 1.088 -0.6539 -0.2910 -0.1232 +10651TIP3 H153972 1.813 1.367 1.140 0.3763 1.9369 -1.1248 +10651TIP3 H253973 1.717 1.289 1.053 1.4737 -0.7939 -0.0360 +10652TIP3 OH253974 3.238 6.805 7.824 0.2358 -0.3417 0.3370 +10652TIP3 H153975 3.280 6.782 7.907 0.1747 0.5527 0.6226 +10652TIP3 H253976 3.148 6.774 7.834 0.8119 -2.3557 -0.3162 +10653TIP3 OH253977 6.953 6.747 1.319 -0.1404 -0.1284 0.4492 +10653TIP3 H153978 6.967 6.666 1.368 0.1453 0.2490 1.0009 +10653TIP3 H253979 7.037 6.764 1.276 -0.6292 -0.8966 -0.8569 +10654TIP3 OH253980 4.166 0.772 7.796 -0.5044 0.6798 -0.2442 +10654TIP3 H153981 4.194 0.813 7.714 -0.4549 -3.2202 -2.4133 +10654TIP3 H253982 4.070 0.771 7.789 -0.7603 3.1471 1.4234 +10655TIP3 OH253983 4.151 7.412 7.949 -0.2269 -0.2568 0.2340 +10655TIP3 H153984 4.224 7.472 7.934 -0.3648 0.1113 0.9952 +10655TIP3 H253985 4.098 7.454 8.016 -1.1490 -0.5256 -0.3054 +10656TIP3 OH253986 1.904 2.369 0.498 0.0380 0.0146 -0.1223 +10656TIP3 H153987 1.899 2.282 0.538 -0.3410 -0.4023 -1.0488 +10656TIP3 H253988 1.826 2.374 0.443 0.9214 0.2724 -1.3888 +10657TIP3 OH253989 0.258 7.433 1.771 -0.1034 -0.0210 0.4444 +10657TIP3 H153990 0.196 7.483 1.717 -0.1558 0.0185 0.5415 +10657TIP3 H253991 0.229 7.447 1.861 0.0870 0.0537 0.4953 +10658TIP3 OH253992 7.336 2.751 8.430 -0.5797 0.4860 -0.0188 +10658TIP3 H153993 7.355 2.834 8.386 -0.4601 0.3410 -0.2433 +10658TIP3 H253994 7.397 2.689 8.391 -2.1009 -0.1911 -1.4246 +10659TIP3 OH253995 4.241 7.148 0.922 -0.7570 -0.6212 0.0608 +10659TIP3 H153996 4.197 7.233 0.929 -0.7006 -0.5735 -0.1668 +10659TIP3 H253997 4.175 7.090 0.884 -1.3909 -1.1238 1.8083 +10660TIP3 OH253998 4.587 5.123 9.824 -0.9492 0.3967 0.0192 +10660TIP3 H153999 4.530 5.199 9.833 -1.0988 0.2744 0.1015 +10660TIP3 H254000 4.571 5.092 9.734 -1.6104 -0.1176 0.3073 +10661TIP3 OH254001 7.346 3.415 0.347 0.1888 -0.0541 -0.6134 +10661TIP3 H154002 7.424 3.404 0.292 0.4172 0.9841 -0.5041 +10661TIP3 H254003 7.318 3.325 0.365 0.6652 -0.4277 -1.6294 +10662TIP3 OH254004 4.046 0.230 2.000 -0.3096 -0.5918 0.2910 +10662TIP3 H154005 3.987 0.297 1.964 2.0572 1.2786 -0.3792 +10662TIP3 H254006 4.089 0.274 2.073 1.6941 -1.1663 -0.4800 +10663TIP3 OH254007 4.950 4.250 0.408 -0.5131 -0.3482 0.1252 +10663TIP3 H154008 5.003 4.189 0.459 -0.7654 -1.4782 -0.8966 +10663TIP3 H254009 4.861 4.213 0.412 -0.7403 0.1523 -0.2138 +10664TIP3 OH254010 6.083 5.074 9.043 -0.2269 0.1722 0.1480 +10664TIP3 H154011 6.075 5.137 9.114 1.3605 0.0695 0.4557 +10664TIP3 H254012 6.176 5.050 9.042 -0.4235 -0.6736 -1.2385 +10665TIP3 OH254013 0.342 7.167 9.576 0.0639 -0.3270 0.4083 +10665TIP3 H154014 0.306 7.253 9.558 -0.4244 -0.2697 1.6288 +10665TIP3 H254015 0.268 7.115 9.607 -0.0438 -1.7386 -1.9607 +10666TIP3 OH254016 1.283 0.562 0.848 0.2894 -0.8421 -0.1787 +10666TIP3 H154017 1.306 0.609 0.928 -0.5046 0.2889 -0.5826 +10666TIP3 H254018 1.365 0.553 0.801 0.7018 -1.2059 0.5999 +10667TIP3 OH254019 6.257 7.441 3.183 -0.1799 0.1894 0.5383 +10667TIP3 H154020 6.202 7.370 3.215 2.1603 -1.8154 0.3886 +10667TIP3 H254021 6.222 7.461 3.096 -0.8312 -0.8411 0.5507 +10668TIP3 OH254022 1.386 6.797 8.580 0.0894 0.3704 -0.0563 +10668TIP3 H154023 1.454 6.821 8.517 0.3699 0.2191 0.1864 +10668TIP3 H254024 1.316 6.760 8.526 -0.3134 1.6172 -0.4234 +10669TIP3 OH254025 7.405 4.484 9.257 -0.0616 -0.1163 0.2732 +10669TIP3 H154026 7.471 4.552 9.266 1.3037 -1.2373 -0.7991 +10669TIP3 H254027 7.443 4.421 9.195 -1.2906 -1.8363 1.1796 +10670TIP3 OH254028 3.206 0.106 7.551 -0.0293 -0.7016 0.3231 +10670TIP3 H154029 3.124 0.154 7.539 1.0967 0.9540 -1.3370 +10670TIP3 H254030 3.189 0.020 7.513 -1.6190 -1.1892 1.9804 +10671TIP3 OH254031 3.820 4.384 9.650 0.1701 -0.1189 0.2950 +10671TIP3 H154032 3.787 4.409 9.563 -0.1923 2.1967 1.0184 +10671TIP3 H254033 3.748 4.334 9.689 -0.1601 -0.1162 -0.2979 +10672TIP3 OH254034 6.731 5.749 9.977 -0.1302 -0.4927 -0.1553 +10672TIP3 H154035 6.705 5.734 9.886 0.1610 0.7960 -0.4597 +10672TIP3 H254036 6.727 5.844 9.989 -1.0833 -0.6857 1.4523 +10673TIP3 OH254037 3.317 4.573 9.733 0.4271 -0.2600 -0.1317 +10673TIP3 H154038 3.362 4.617 9.806 1.0519 -1.0912 0.0059 +10673TIP3 H254039 3.230 4.552 9.768 1.4541 -2.6566 1.2135 +10674TIP3 OH254040 6.138 3.577 0.625 -0.6216 0.2079 0.3813 +10674TIP3 H154041 6.210 3.529 0.583 0.7336 2.7071 -0.3214 +10674TIP3 H254042 6.177 3.611 0.705 -1.2440 0.9835 0.3529 +10675TIP3 OH254043 6.803 6.954 9.708 -0.3412 0.2904 0.4916 +10675TIP3 H154044 6.761 6.869 9.725 -1.0745 0.3441 -0.9417 +10675TIP3 H254045 6.783 6.973 9.617 1.9006 0.8524 0.0575 +10676TIP3 OH254046 0.338 4.831 0.680 0.2828 -0.8331 -0.0857 +10676TIP3 H154047 0.402 4.785 0.626 -0.5699 -0.2550 -1.6852 +10676TIP3 H254048 0.266 4.851 0.619 0.7935 3.0352 0.3067 +10677TIP3 OH254049 0.419 4.081 1.490 0.0699 0.0430 -0.3568 +10677TIP3 H154050 0.446 4.144 1.422 1.4063 0.5213 0.5737 +10677TIP3 H254051 0.483 4.092 1.560 -1.4927 -0.1651 1.1798 +10678TIP3 OH254052 4.630 5.558 7.419 -0.1397 0.4321 -0.1630 +10678TIP3 H154053 4.621 5.650 7.443 -0.4112 0.5639 -0.7459 +10678TIP3 H254054 4.656 5.514 7.500 -0.2178 0.9881 0.1670 +10679TIP3 OH254055 2.978 5.474 1.601 -0.2196 0.6352 -0.4577 +10679TIP3 H154056 3.020 5.556 1.574 -0.6013 0.9347 -0.1537 +10679TIP3 H254057 2.894 5.474 1.555 -0.6984 0.9540 0.3836 +10680TIP3 OH254058 0.155 4.633 1.573 -0.0813 -0.4515 0.5868 +10680TIP3 H154059 0.210 4.565 1.533 0.8468 -0.2056 1.3969 +10680TIP3 H254060 0.172 4.625 1.667 -0.7635 0.2195 0.7782 +10681TIP3 OH254061 4.414 2.423 3.367 0.2190 -0.0887 -0.2942 +10681TIP3 H154062 4.507 2.403 3.356 -0.0028 -0.7985 -0.9949 +10681TIP3 H254063 4.372 2.337 3.370 -0.5277 0.2372 -1.1109 +10682TIP3 OH254064 7.201 0.675 8.922 -0.2814 -0.0491 0.4294 +10682TIP3 H154065 7.265 0.620 8.877 0.9762 2.1536 -0.5756 +10682TIP3 H254066 7.248 0.712 8.997 -0.5576 1.0952 0.0514 +10683TIP3 OH254067 5.169 2.380 1.714 0.1727 0.1125 -0.2596 +10683TIP3 H154068 5.140 2.289 1.723 1.8944 -0.6612 -1.7553 +10683TIP3 H254069 5.233 2.392 1.784 1.2725 -0.4708 -1.1184 +10684TIP3 OH254070 6.918 3.093 6.817 -0.1053 0.0259 -0.1715 +10684TIP3 H154071 6.991 3.112 6.759 -0.0158 -0.3964 -0.1998 +10684TIP3 H254072 6.871 3.021 6.774 -0.6303 0.3962 -0.2382 +10685TIP3 OH254073 6.213 2.730 8.650 -0.4964 0.8841 0.3661 +10685TIP3 H154074 6.282 2.796 8.661 -0.6289 1.0959 -0.0805 +10685TIP3 H254075 6.228 2.669 8.722 0.6638 0.4852 -0.1881 +10686TIP3 OH254076 7.584 2.641 0.914 -0.1718 -0.2017 0.4437 +10686TIP3 H154077 7.635 2.700 0.859 -2.1130 0.3086 -0.9108 +10686TIP3 H254078 7.624 2.555 0.900 1.8197 0.5078 1.3652 +10687TIP3 OH254079 4.804 0.846 0.373 -0.1202 -0.3903 0.3015 +10687TIP3 H154080 4.719 0.834 0.415 -0.0379 1.2000 1.0112 +10687TIP3 H254081 4.784 0.867 0.282 -0.4646 -0.6670 0.3142 +10688TIP3 OH254082 5.524 0.690 0.414 -0.1427 -0.1836 0.2014 +10688TIP3 H154083 5.597 0.684 0.352 -1.3666 -0.7172 -1.2551 +10688TIP3 H254084 5.507 0.599 0.440 -0.2048 -0.0454 0.6500 +10689TIP3 OH254085 6.520 2.236 6.916 0.1929 -0.7317 0.3189 +10689TIP3 H154086 6.504 2.144 6.937 -1.8024 -0.2524 1.0858 +10689TIP3 H254087 6.615 2.242 6.906 0.4140 -2.7539 0.7954 +10690TIP3 OH254088 1.730 5.751 8.674 -0.5326 -0.0994 0.3647 +10690TIP3 H154089 1.674 5.747 8.596 0.8153 -1.3007 -0.5973 +10690TIP3 H254090 1.805 5.804 8.646 0.4305 -1.3633 0.4984 +10691TIP3 OH254091 2.519 3.403 1.426 0.3652 0.2610 -0.6221 +10691TIP3 H154092 2.457 3.434 1.492 0.0071 -1.7845 0.0687 +10691TIP3 H254093 2.596 3.460 1.437 0.0175 0.4585 1.0306 +10692TIP3 OH254094 1.589 1.759 1.592 -0.7140 0.2829 -0.1549 +10692TIP3 H154095 1.519 1.824 1.583 -0.6969 0.3923 0.4641 +10692TIP3 H254096 1.566 1.710 1.671 -1.2193 -1.0801 -1.1193 +10693TIP3 OH254097 5.268 5.022 9.511 0.4119 -1.0027 0.0200 +10693TIP3 H154098 5.323 5.092 9.547 0.3792 -0.7315 -0.4392 +10693TIP3 H254099 5.202 5.006 9.578 -0.3899 0.3386 -0.4128 +10694TIP3 OH254100 2.441 3.769 9.194 1.1409 0.4883 -0.0885 +10694TIP3 H154101 2.419 3.862 9.192 -0.7126 0.1721 1.5232 +10694TIP3 H254102 2.356 3.725 9.186 1.9877 -1.0786 -0.8839 +10695TIP3 OH254103 2.421 1.005 7.402 -0.1918 -0.0084 0.8426 +10695TIP3 H154104 2.334 0.993 7.365 0.7931 -0.6661 -1.4973 +10695TIP3 H254105 2.451 1.088 7.364 1.0189 -0.9191 -0.2916 +10696TIP3 OH254106 5.641 3.797 3.565 0.1231 -1.0296 0.2454 +10696TIP3 H154107 5.655 3.703 3.549 2.8035 -0.4747 -1.0771 +10696TIP3 H254108 5.722 3.827 3.606 0.2536 1.1321 -1.4215 +10697TIP3 OH254109 2.011 6.224 9.031 0.3771 0.4581 -0.7004 +10697TIP3 H154110 1.971 6.199 8.948 1.4415 -1.0723 -0.7975 +10697TIP3 H254111 2.091 6.270 9.006 -0.2180 1.6565 -0.4953 +10698TIP3 OH254112 0.281 2.904 9.963 -0.4730 0.8123 -0.2542 +10698TIP3 H154113 0.262 2.993 9.993 -1.8200 0.1214 1.0698 +10698TIP3 H254114 0.218 2.849 10.009 1.3799 -1.0443 0.2104 +10699TIP3 OH254115 6.948 2.619 7.852 0.3776 -0.0157 0.5458 +10699TIP3 H154116 6.948 2.706 7.813 0.3461 0.0573 0.7080 +10699TIP3 H254117 6.985 2.563 7.784 1.4099 0.3045 0.8262 +10700TIP3 OH254118 0.035 7.134 7.616 0.0931 -0.2334 0.6919 +10700TIP3 H154119 -0.026 7.200 7.582 -1.0459 -1.3665 0.4105 +10700TIP3 H254120 -0.014 7.090 7.686 0.1090 -1.9367 -0.3016 +10701TIP3 OH254121 4.846 1.890 9.423 -1.0499 0.3749 -0.2296 +10701TIP3 H154122 4.790 1.968 9.424 -0.3515 0.8845 0.1281 +10701TIP3 H254123 4.926 1.918 9.468 -0.7166 -0.4968 -0.2681 +10702TIP3 OH254124 1.110 1.504 8.003 0.2446 -0.4274 -0.2251 +10702TIP3 H154125 1.113 1.443 7.929 1.6236 0.3324 -0.8451 +10702TIP3 H254126 1.199 1.540 8.007 0.2208 -0.4877 1.8517 +10703TIP3 OH254127 3.973 7.350 8.405 -0.3824 0.0381 0.1255 +10703TIP3 H154128 4.064 7.322 8.409 -0.4513 -0.1849 0.1196 +10703TIP3 H254129 3.922 7.270 8.413 -0.5792 -0.1941 -2.5506 +10704TIP3 OH254130 5.070 0.035 0.728 0.2072 -0.0672 -0.8511 +10704TIP3 H154131 5.162 0.026 0.703 0.0789 -0.4738 -1.1942 +10704TIP3 H254132 5.068 0.111 0.786 1.0525 -1.0973 0.5898 +10705TIP3 OH254133 4.244 3.515 9.602 -0.0601 0.1077 0.3001 +10705TIP3 H154134 4.175 3.450 9.587 -0.1221 -0.5841 2.9345 +10705TIP3 H254135 4.325 3.469 9.582 -0.2171 -0.0771 0.0882 +10706TIP3 OH254136 1.662 0.630 1.310 -0.4301 -0.3792 -0.2855 +10706TIP3 H154137 1.700 0.544 1.327 0.0874 -0.2570 -0.8169 +10706TIP3 H254138 1.678 0.680 1.391 -0.4727 -0.6863 -0.0867 +10707TIP3 OH254139 5.636 1.357 0.358 -0.1078 0.5405 -0.2917 +10707TIP3 H154140 5.568 1.424 0.353 -1.0812 -0.5112 -2.7739 +10707TIP3 H254141 5.622 1.302 0.281 0.5201 -2.6595 1.6878 +10708TIP3 OH254142 3.599 4.591 7.308 -0.2043 -0.0019 0.3603 +10708TIP3 H154143 3.543 4.668 7.318 -1.7684 -1.0962 0.3833 +10708TIP3 H254144 3.685 4.627 7.287 -0.8543 1.7504 0.5021 +10709TIP3 OH254145 4.741 0.821 1.834 -0.7450 0.0726 -0.6099 +10709TIP3 H154146 4.751 0.916 1.828 0.6442 -0.0648 -0.7755 +10709TIP3 H254147 4.826 0.786 1.807 -1.5420 -1.2564 -1.5100 +10710TIP3 OH254148 3.464 2.427 9.922 0.6201 0.2846 0.3309 +10710TIP3 H154149 3.453 2.337 9.892 0.1254 0.8366 -1.2217 +10710TIP3 H254150 3.495 2.474 9.845 1.6071 1.3114 1.3181 +10711TIP3 OH254151 3.543 6.451 1.318 -0.0299 -0.4504 -0.3849 +10711TIP3 H154152 3.539 6.421 1.227 -0.6602 2.3488 -1.3881 +10711TIP3 H254153 3.478 6.521 1.323 0.5252 -0.0261 2.0389 +10712TIP3 OH254154 7.354 3.704 8.317 -0.2729 -0.1818 -0.3771 +10712TIP3 H154155 7.392 3.729 8.233 -2.3657 1.0947 -1.0407 +10712TIP3 H254156 7.401 3.756 8.382 0.9491 -0.7151 -0.8250 +10713TIP3 OH254157 0.269 0.555 8.903 -0.3112 0.0930 -0.3884 +10713TIP3 H154158 0.364 0.544 8.910 -0.1391 -0.9300 -3.1211 +10713TIP3 H254159 0.233 0.476 8.942 -0.0672 0.5532 0.7961 +10714TIP3 OH254160 4.678 5.005 7.532 0.1961 0.7846 0.2286 +10714TIP3 H154161 4.607 5.061 7.501 -1.5109 0.2557 2.9213 +10714TIP3 H254162 4.672 5.008 7.627 0.6644 -3.1288 0.5334 +10715TIP3 OH254163 3.627 4.220 6.335 -0.0962 0.5011 -0.2069 +10715TIP3 H154164 3.562 4.288 6.353 -1.0310 -0.3601 -0.3074 +10715TIP3 H254165 3.577 4.146 6.302 0.8845 -0.3556 0.1825 +10716TIP3 OH254166 1.714 4.378 9.355 0.1764 -0.3097 -0.2671 +10716TIP3 H154167 1.752 4.363 9.269 0.8364 -0.5207 0.0546 +10716TIP3 H254168 1.706 4.290 9.393 -0.1046 -0.2167 -0.1085 +10717TIP3 OH254169 7.143 5.845 1.162 0.1292 0.2196 -0.2622 +10717TIP3 H154170 7.053 5.819 1.181 0.1174 1.6470 2.1057 +10717TIP3 H254171 7.192 5.762 1.165 -1.1085 -0.6484 -2.1171 +10718TIP3 OH254172 0.665 4.809 1.515 0.2772 -0.2407 0.7982 +10718TIP3 H154173 0.646 4.730 1.465 -0.0709 1.1993 -1.5266 +10718TIP3 H254174 0.583 4.827 1.562 -0.9172 0.5509 -1.4112 +10719TIP3 OH254175 0.405 1.289 1.672 -0.3573 0.0170 0.2933 +10719TIP3 H154176 0.424 1.243 1.590 -0.3371 2.9473 -1.4858 +10719TIP3 H254177 0.309 1.289 1.678 -0.5037 1.9670 -1.1766 +10720TIP3 OH254178 5.703 4.297 0.076 -0.0379 -0.1026 0.7414 +10720TIP3 H154179 5.673 4.217 0.117 -0.1492 -0.6361 -0.3441 +10720TIP3 H254180 5.798 4.287 0.069 -0.1424 -0.5731 -0.2341 +10721TIP3 OH254181 7.216 3.777 2.416 -0.1906 -0.1497 -0.5052 +10721TIP3 H154182 7.225 3.733 2.332 1.8180 -0.4881 -0.1561 +10721TIP3 H254183 7.277 3.851 2.411 0.8471 -0.8506 1.0493 +10722TIP3 OH254184 1.297 4.936 2.794 -0.1534 -0.3847 0.3666 +10722TIP3 H154185 1.381 4.962 2.832 0.4254 -0.7055 -0.6388 +10722TIP3 H254186 1.320 4.902 2.707 -1.3387 -0.3695 0.0296 +10723TIP3 OH254187 1.281 4.262 0.504 0.3815 0.1431 0.4893 +10723TIP3 H154188 1.239 4.177 0.496 1.5686 -0.4995 0.8831 +10723TIP3 H254189 1.339 4.267 0.428 0.2894 0.6283 0.4455 +10724TIP3 OH254190 2.396 5.433 7.039 -0.0128 0.1429 0.3686 +10724TIP3 H154191 2.331 5.497 7.011 -0.0601 -0.2242 -0.3694 +10724TIP3 H254192 2.446 5.413 6.959 -0.4592 -1.2801 0.4348 +10725TIP3 OH254193 4.215 2.808 7.267 0.0617 0.0906 -0.3318 +10725TIP3 H154194 4.192 2.859 7.189 -0.0307 -0.8072 -0.8966 +10725TIP3 H254195 4.146 2.743 7.275 0.5371 -0.3846 -0.0154 +10726TIP3 OH254196 7.128 4.709 9.832 -0.0433 -0.2230 -0.2390 +10726TIP3 H154197 7.109 4.776 9.766 -0.3878 -0.8987 -0.8468 +10726TIP3 H254198 7.052 4.711 9.890 0.8598 1.3206 0.9986 +10727TIP3 OH254199 5.333 3.430 9.736 -0.3987 -0.1155 -0.3684 +10727TIP3 H154200 5.398 3.365 9.762 -0.9183 -0.6885 -0.4525 +10727TIP3 H254201 5.322 3.485 9.813 0.3025 0.0898 -0.4111 +10728TIP3 OH254202 3.687 6.317 1.698 0.3008 -0.2616 -0.3575 +10728TIP3 H154203 3.697 6.326 1.792 2.2374 -0.0293 -0.5337 +10728TIP3 H254204 3.668 6.406 1.668 0.2115 -0.2420 -0.2446 +10729TIP3 OH254205 7.432 5.864 8.954 -0.2094 0.1781 0.3225 +10729TIP3 H154206 7.460 5.953 8.979 0.1443 -0.2693 1.5740 +10729TIP3 H254207 7.511 5.823 8.920 -0.6595 0.7407 -1.5056 +10730TIP3 OH254208 3.968 4.217 2.397 -0.5962 -0.3212 -0.1607 +10730TIP3 H154209 4.040 4.169 2.357 1.3121 1.6611 0.6781 +10730TIP3 H254210 4.006 4.256 2.476 -1.8493 2.7451 -0.9332 +10731TIP3 OH254211 5.075 5.648 0.766 0.0735 -0.2082 0.3545 +10731TIP3 H154212 5.144 5.689 0.714 0.1019 -1.1175 -0.3644 +10731TIP3 H254213 5.106 5.558 0.779 0.4167 0.1802 2.6118 +10732TIP3 OH254214 5.076 7.283 7.612 0.1411 0.1479 0.3483 +10732TIP3 H154215 5.049 7.348 7.546 1.0907 0.6972 0.4855 +10732TIP3 H254216 4.994 7.256 7.653 -0.3576 0.6162 -0.3040 +10733TIP3 OH254217 4.035 0.810 7.037 -0.3723 0.5992 -0.0538 +10733TIP3 H154218 4.129 0.814 7.020 -0.1828 -0.2764 0.7327 +10733TIP3 H254219 4.023 0.732 7.091 -1.7388 -0.1749 -1.3824 +10734TIP3 OH254220 2.002 5.337 2.971 -0.9762 -0.7542 -0.4039 +10734TIP3 H154221 2.091 5.334 3.007 0.7724 0.7795 -4.0402 +10734TIP3 H254222 1.968 5.422 3.000 -0.3797 -0.3901 -0.7472 +10735TIP3 OH254223 1.085 3.024 7.971 0.0595 -0.0621 0.1152 +10735TIP3 H154224 1.018 2.957 7.972 -0.0062 0.0119 0.6675 +10735TIP3 H254225 1.168 2.976 7.970 0.1410 -0.2559 3.8347 +10736TIP3 OH254226 0.577 0.809 8.368 0.5785 -0.0076 -0.2182 +10736TIP3 H154227 0.672 0.799 8.361 0.5000 -0.3955 -0.7688 +10736TIP3 H254228 0.543 0.768 8.289 -0.2185 -2.4341 1.2739 +10737TIP3 OH254229 0.570 1.426 1.848 0.0558 0.3408 -0.4514 +10737TIP3 H154230 0.508 1.407 1.777 0.0812 -1.2568 -0.0715 +10737TIP3 H254231 0.516 1.467 1.916 -0.4659 -0.4644 -0.3729 +10738TIP3 OH254232 3.988 7.004 0.568 0.5141 0.0960 -0.1770 +10738TIP3 H154233 3.991 6.909 0.574 -2.0391 -0.1151 -0.9522 +10738TIP3 H254234 4.017 7.034 0.654 -0.8598 -1.4975 0.9183 +10739TIP3 OH254235 5.255 1.451 0.766 -0.1766 0.3535 0.7039 +10739TIP3 H154236 5.265 1.359 0.792 -0.7700 0.1213 0.1411 +10739TIP3 H254237 5.161 1.460 0.749 0.0934 0.6733 -0.6868 +10740TIP3 OH254238 4.509 2.495 9.859 0.0430 0.5114 0.3777 +10740TIP3 H154239 4.583 2.442 9.884 -1.7467 -1.6883 1.3428 +10740TIP3 H254240 4.545 2.562 9.801 2.3353 -2.1031 -1.3945 +10741TIP3 OH254241 5.448 2.952 8.039 -0.3028 -0.2080 0.0762 +10741TIP3 H154242 5.434 2.960 7.945 -1.7160 1.1470 0.3385 +10741TIP3 H254243 5.361 2.932 8.074 -0.2188 1.2567 1.2371 +10742TIP3 OH254244 1.579 0.952 1.401 -0.3964 -0.2237 -0.0614 +10742TIP3 H154245 1.490 0.920 1.386 -0.6182 -0.7865 2.1121 +10742TIP3 H254246 1.567 1.029 1.457 0.4468 0.4059 -0.7250 +10743TIP3 OH254247 1.532 0.177 0.016 -0.1224 0.0460 -0.8164 +10743TIP3 H154248 1.532 0.147 -0.075 2.1942 -0.0234 -0.8609 +10743TIP3 H254249 1.551 0.098 0.068 -0.6355 0.2306 -0.3328 +10744TIP3 OH254250 0.285 3.013 0.272 -0.3017 0.1203 -0.2058 +10744TIP3 H154251 0.343 2.965 0.332 1.7963 1.2816 -1.1980 +10744TIP3 H254252 0.257 2.948 0.208 0.0981 -0.4152 0.1590 +10745TIP3 OH254253 6.725 0.551 1.257 -0.7958 -0.9041 -0.1386 +10745TIP3 H154254 6.723 0.622 1.322 -1.4455 0.3082 -1.4266 +10745TIP3 H254255 6.802 0.500 1.280 0.7478 1.2522 -0.1785 +10746TIP3 OH254256 0.833 1.125 1.829 -0.0644 -0.4268 0.0207 +10746TIP3 H154257 0.902 1.066 1.856 1.2724 1.2395 0.4530 +10746TIP3 H254258 0.824 1.111 1.735 -0.3620 -1.8689 0.2525 +10747TIP3 OH254259 3.434 2.684 9.987 -0.5045 -0.0421 -0.3419 +10747TIP3 H154260 3.428 2.594 9.957 1.6342 -0.2257 -0.3095 +10747TIP3 H254261 3.507 2.721 9.939 -0.6830 1.3802 0.4216 +10748TIP3 OH254262 5.396 3.974 2.717 0.5506 0.6176 -0.0044 +10748TIP3 H154263 5.311 3.948 2.753 0.1582 1.7296 -0.0799 +10748TIP3 H254264 5.438 4.023 2.788 1.5614 -0.7479 0.3813 +10749TIP3 OH254265 4.619 2.196 2.191 0.5077 0.5514 -0.6653 +10749TIP3 H154266 4.591 2.264 2.129 -0.6533 1.9998 1.3036 +10749TIP3 H254267 4.713 2.209 2.200 0.1876 2.5752 0.3434 +10750TIP3 OH254268 0.344 4.412 2.057 -0.1793 -0.5699 0.1233 +10750TIP3 H154269 0.414 4.458 2.011 0.8303 -2.2809 -0.1390 +10750TIP3 H254270 0.308 4.477 2.117 0.2790 0.9269 -1.1650 +10751TIP3 OH254271 1.397 2.086 8.393 -0.5615 0.1665 0.4598 +10751TIP3 H154272 1.354 2.161 8.435 -0.4699 -0.3150 1.4454 +10751TIP3 H254273 1.373 2.012 8.448 0.5559 -0.3006 0.3397 +10752TIP3 OH254274 5.940 3.938 9.768 0.0976 -0.1339 -0.1008 +10752TIP3 H154275 5.925 3.963 9.860 0.3294 -0.7264 0.1061 +10752TIP3 H254276 5.974 4.017 9.727 0.4132 0.0170 0.4338 +10753TIP3 OH254277 0.115 4.357 0.955 0.3457 0.0257 0.6364 +10753TIP3 H154278 0.206 4.366 0.926 0.1811 0.5364 0.2470 +10753TIP3 H254279 0.114 4.392 1.044 0.3073 1.1486 0.2103 +10754TIP3 OH254280 6.576 1.016 1.729 0.4099 0.1300 -0.2408 +10754TIP3 H154281 6.600 0.936 1.775 0.2315 0.8274 1.1167 +10754TIP3 H254282 6.482 1.024 1.740 0.1704 -0.2841 -1.7557 +10755TIP3 OH254283 5.541 3.472 1.160 0.1795 0.0098 0.0850 +10755TIP3 H154284 5.622 3.422 1.148 -0.3177 -0.9865 0.6600 +10755TIP3 H254285 5.472 3.405 1.161 -0.7311 0.8882 -1.0429 +10756TIP3 OH254286 2.743 5.359 7.637 -0.2082 1.0534 0.2412 +10756TIP3 H154287 2.681 5.432 7.644 0.6108 1.9842 -1.5033 +10756TIP3 H254288 2.730 5.309 7.717 -1.9984 2.1684 0.7119 +10757TIP3 OH254289 4.445 1.086 0.182 0.1922 0.1718 -0.1085 +10757TIP3 H154290 4.514 1.019 0.186 -1.5155 -1.6322 0.9903 +10757TIP3 H254291 4.390 1.059 0.109 -0.7298 0.1456 0.5835 +10758TIP3 OH254292 0.209 0.477 2.152 0.3324 0.1608 0.2221 +10758TIP3 H154293 0.183 0.435 2.234 -3.3001 -0.5945 -1.1267 +10758TIP3 H254294 0.238 0.404 2.096 0.7574 0.3981 0.1272 +10759TIP3 OH254295 6.091 2.010 1.070 0.4991 0.3354 -0.0447 +10759TIP3 H154296 6.052 1.957 1.139 -0.1693 1.1267 0.1888 +10759TIP3 H254297 6.030 2.082 1.056 0.5989 0.1838 -1.4827 +10760TIP3 OH254298 0.740 0.777 7.354 1.1138 -0.0703 -0.3699 +10760TIP3 H154299 0.747 0.821 7.269 1.2372 -1.1091 -0.9073 +10760TIP3 H254300 0.751 0.848 7.418 0.4230 0.8258 -1.2041 +10761TIP3 OH254301 3.828 3.124 9.899 0.4420 -0.2342 0.4034 +10761TIP3 H154302 3.812 3.218 9.909 1.2572 0.1546 -1.4021 +10761TIP3 H254303 3.915 3.110 9.936 0.8663 0.0101 -0.4550 +10762TIP3 OH254304 4.736 4.833 9.145 0.4621 -0.3562 -0.0755 +10762TIP3 H154305 4.767 4.761 9.090 -1.2904 -0.6099 -0.7915 +10762TIP3 H254306 4.811 4.893 9.151 1.1899 -1.0913 -1.4381 +10763TIP3 OH254307 1.921 1.431 7.347 0.3042 -0.8537 -0.1307 +10763TIP3 H154308 1.860 1.418 7.419 0.5698 -1.8649 -0.0681 +10763TIP3 H254309 1.869 1.415 7.268 0.5929 -2.3234 -0.0593 +10764TIP3 OH254310 4.851 3.541 1.067 0.2546 -0.3129 -0.0959 +10764TIP3 H154311 4.851 3.448 1.088 -1.4527 -0.2081 0.5002 +10764TIP3 H254312 4.909 3.581 1.131 1.7032 -1.0546 -0.9099 +10765TIP3 OH254313 6.226 1.719 2.584 0.2677 -0.0150 0.7479 +10765TIP3 H154314 6.308 1.720 2.534 0.4909 1.2525 1.1036 +10765TIP3 H254315 6.251 1.682 2.669 0.2833 -0.4427 0.5580 +10766TIP3 OH254316 5.626 5.904 0.754 0.0231 -0.4425 0.2673 +10766TIP3 H154317 5.591 5.891 0.842 -0.0370 -0.0114 0.3073 +10766TIP3 H254318 5.703 5.959 0.766 0.8836 -1.5865 0.2049 +10767TIP3 OH254319 7.484 0.696 2.582 0.4429 0.7763 -0.2507 +10767TIP3 H154320 7.434 0.674 2.661 -0.3059 1.5866 -0.4788 +10767TIP3 H254321 7.574 0.676 2.604 0.2410 0.9795 0.8114 +10768TIP3 OH254322 6.292 7.076 6.850 0.0700 0.0765 -0.0108 +10768TIP3 H154323 6.285 7.084 6.946 -0.7586 1.2362 -0.1521 +10768TIP3 H254324 6.252 6.992 6.830 0.7587 -0.4352 0.7178 +10769TIP3 OH254325 0.675 0.004 7.851 -0.1043 0.2970 0.1700 +10769TIP3 H154326 0.750 -0.046 7.818 -0.5395 1.2126 -2.4100 +10769TIP3 H254327 0.673 0.083 7.797 -0.8214 2.0646 2.5869 +10770TIP3 OH254328 7.166 3.175 2.175 -0.1439 -0.1704 0.1859 +10770TIP3 H154329 7.237 3.206 2.231 1.0623 -0.9251 -0.8532 +10770TIP3 H254330 7.158 3.082 2.196 -0.8250 -0.0985 0.2722 +10771TIP3 OH254331 2.432 0.721 9.893 0.5591 0.4340 0.5146 +10771TIP3 H154332 2.488 0.708 9.969 0.4511 0.1961 0.5563 +10771TIP3 H254333 2.471 0.795 9.846 0.4958 0.7220 0.9185 +10772TIP3 OH254334 6.327 4.168 0.683 0.0389 -0.2606 -0.0735 +10772TIP3 H154335 6.272 4.132 0.753 -0.6629 1.0407 0.0730 +10772TIP3 H254336 6.289 4.134 0.603 0.7873 -1.6851 0.1374 +10773TIP3 OH254337 5.218 4.274 0.792 0.0573 0.2669 -0.1755 +10773TIP3 H154338 5.135 4.272 0.840 -0.6871 -0.2882 -1.4623 +10773TIP3 H254339 5.278 4.319 0.852 -0.7881 -0.5390 1.3538 +10774TIP3 OH254340 2.703 1.021 9.418 0.3762 0.2928 -0.2168 +10774TIP3 H154341 2.630 1.008 9.357 -1.2508 2.6252 1.0497 +10774TIP3 H254342 2.677 0.974 9.497 2.5724 -2.9022 -1.1899 +10775TIP3 OH254343 2.153 6.057 0.154 -0.0188 0.7946 -0.0612 +10775TIP3 H154344 2.104 5.993 0.206 -0.9899 1.0482 -0.6283 +10775TIP3 H254345 2.193 6.005 0.084 -0.8958 0.8043 -0.5843 +10776TIP3 OH254346 7.137 5.603 0.289 -0.0981 0.0863 0.7094 +10776TIP3 H154347 7.164 5.549 0.215 -1.5788 -0.4469 0.5159 +10776TIP3 H254348 7.066 5.657 0.255 -1.0349 -0.4086 1.7881 +10777TIP3 OH254349 0.173 7.356 9.000 0.1199 0.0099 0.2486 +10777TIP3 H154350 0.081 7.334 9.012 -0.0487 -0.1322 -1.1903 +10777TIP3 H254351 0.220 7.287 9.048 -0.5014 -0.2022 0.5645 +10778TIP3 OH254352 2.267 1.747 9.294 0.4383 0.2801 -0.4252 +10778TIP3 H154353 2.203 1.698 9.241 0.1133 -2.5606 2.2694 +10778TIP3 H254354 2.214 1.812 9.341 -0.2713 -0.8548 0.4264 +10779TIP3 OH254355 6.535 6.940 8.136 -0.3903 0.2243 -0.3559 +10779TIP3 H154356 6.595 7.013 8.119 -0.0201 -0.1092 -0.4883 +10779TIP3 H254357 6.578 6.864 8.098 -1.9251 0.3408 -2.4794 +10780TIP3 OH254358 2.169 4.199 7.168 0.0667 -0.3074 -0.2659 +10780TIP3 H154359 2.226 4.132 7.205 -0.2396 -1.8046 -2.3223 +10780TIP3 H254360 2.086 4.154 7.152 -0.8323 1.1235 0.1869 +10781TIP3 OH254361 0.621 0.838 7.701 0.1272 -0.0789 0.5933 +10781TIP3 H154362 0.531 0.862 7.723 0.5483 1.1008 1.0805 +10781TIP3 H254363 0.639 0.885 7.619 -0.3551 -1.9393 -0.6588 +10782TIP3 OH254364 0.729 2.176 0.326 0.6856 -0.5951 -1.1371 +10782TIP3 H154365 0.675 2.138 0.257 1.0784 -1.1859 -1.1232 +10782TIP3 H254366 0.713 2.121 0.403 -0.9099 0.9327 -0.2925 +10783TIP3 OH254367 3.468 7.344 2.914 0.4702 0.1323 -0.1922 +10783TIP3 H154368 3.395 7.284 2.901 0.7838 0.0574 -1.8178 +10783TIP3 H254369 3.537 7.290 2.952 0.5504 -0.4189 -1.0933 +10784TIP3 OH254370 0.477 7.162 1.323 -0.6634 0.1171 -0.2909 +10784TIP3 H154371 0.542 7.140 1.390 0.7942 0.9860 -1.3366 +10784TIP3 H254372 0.455 7.254 1.339 -0.9129 0.0965 -0.5049 +10785TIP3 OH254373 4.361 1.360 9.866 -0.5252 -0.0485 0.8289 +10785TIP3 H154374 4.328 1.287 9.918 1.3651 -3.7540 -2.5907 +10785TIP3 H254375 4.302 1.364 9.791 2.0874 -1.7096 -1.5374 +10786TIP3 OH254376 3.509 2.842 0.754 0.2179 -0.0076 0.3328 +10786TIP3 H154377 3.451 2.916 0.737 -0.1846 0.5440 3.5410 +10786TIP3 H254378 3.510 2.793 0.671 -0.9060 2.5725 -1.3212 +10787TIP3 OH254379 0.370 3.799 2.217 0.8801 -0.0229 0.7171 +10787TIP3 H154380 0.355 3.718 2.169 0.2894 0.9774 -0.8716 +10787TIP3 H254381 0.282 3.830 2.239 1.0102 0.9869 -0.1217 +10788TIP3 OH254382 5.951 7.082 1.951 -0.1472 0.1221 -0.4657 +10788TIP3 H154383 5.872 7.052 1.904 0.6981 1.1548 -2.7060 +10788TIP3 H254384 6.010 7.006 1.949 -0.5626 -0.2212 0.0183 +10789TIP3 OH254385 6.464 3.375 1.959 -0.6232 -0.0565 -0.1901 +10789TIP3 H154386 6.524 3.442 1.990 -1.9455 1.3301 -0.4807 +10789TIP3 H254387 6.502 3.344 1.876 -0.9760 1.8058 -1.0989 +10790TIP3 OH254388 2.387 3.962 1.296 -0.2329 0.8132 -0.2657 +10790TIP3 H154389 2.424 4.001 1.375 1.6170 -0.1062 -0.6195 +10790TIP3 H254390 2.391 3.867 1.312 1.1131 0.5667 -1.8053 +10791TIP3 OH254391 5.442 3.055 6.809 -0.2544 -0.6011 0.2813 +10791TIP3 H154392 5.399 3.114 6.871 -1.2707 -2.4260 1.4065 +10791TIP3 H254393 5.440 2.970 6.853 0.8410 -1.5543 -1.4303 +10792TIP3 OH254394 2.648 1.225 9.905 0.2209 0.2818 -0.0715 +10792TIP3 H154395 2.695 1.307 9.908 -1.5778 1.3489 1.7575 +10792TIP3 H254396 2.564 1.244 9.948 -0.5636 -2.3044 -0.2826 +10793TIP3 OH254397 3.713 6.229 0.076 -0.3399 0.1965 -0.5006 +10793TIP3 H154398 3.666 6.289 0.134 2.5339 0.4003 1.8488 +10793TIP3 H254399 3.752 6.164 0.135 1.4510 -0.5508 -2.3770 +10794TIP3 OH254400 1.864 1.233 2.522 -0.0349 0.3056 -0.5916 +10794TIP3 H154401 1.892 1.168 2.587 0.1455 0.1934 -0.7809 +10794TIP3 H254402 1.919 1.309 2.539 0.2761 0.1417 -0.8594 +10795TIP3 OH254403 7.247 4.327 0.517 0.1048 -0.5017 0.2753 +10795TIP3 H154404 7.214 4.314 0.428 2.0212 -1.0897 -0.4202 +10795TIP3 H254405 7.169 4.333 0.572 -1.1830 1.0033 -1.5677 +10796TIP3 OH254406 1.714 6.479 0.698 0.0837 0.2860 0.1617 +10796TIP3 H154407 1.641 6.541 0.702 0.0794 0.2285 1.1364 +10796TIP3 H254408 1.716 6.450 0.607 -0.8621 0.5933 0.0344 +10797TIP3 OH254409 3.969 4.814 1.457 -0.1915 0.7253 0.3916 +10797TIP3 H154410 3.880 4.779 1.465 -0.4512 1.3294 0.2246 +10797TIP3 H254411 4.011 4.793 1.540 -0.8178 1.3161 0.8671 +10798TIP3 OH254412 7.346 4.037 8.298 -1.0000 0.0468 0.2065 +10798TIP3 H154413 7.425 4.088 8.313 -1.0258 0.6443 -1.4421 +10798TIP3 H254414 7.280 4.077 8.354 -1.1292 2.1632 -1.3232 +10799TIP3 OH254415 5.525 4.709 0.054 -0.4616 -0.1455 -0.2211 +10799TIP3 H154416 5.586 4.663 -0.004 1.0539 1.8601 -0.3155 +10799TIP3 H254417 5.439 4.694 0.015 0.4763 0.9189 -2.9178 +10800TIP3 OH254418 6.504 7.119 8.886 0.2561 0.3638 0.6333 +10800TIP3 H154419 6.487 7.107 8.792 -1.0080 0.8140 0.7899 +10800TIP3 H254420 6.523 7.213 8.894 0.7208 0.2564 0.7751 +10801TIP3 OH254421 6.289 5.184 1.806 0.0326 0.0038 0.4634 +10801TIP3 H154422 6.384 5.187 1.790 -0.0553 -1.1186 -0.3821 +10801TIP3 H254423 6.261 5.102 1.766 -1.3410 0.4297 0.5223 +10802TIP3 OH254424 5.858 2.292 9.520 0.2871 0.5397 0.1825 +10802TIP3 H154425 5.947 2.322 9.506 0.8434 -1.4184 -0.8483 +10802TIP3 H254426 5.863 2.197 9.516 -2.1055 0.3665 -1.9926 +10803TIP3 OH254427 3.845 4.135 9.879 0.0123 -0.2849 0.6112 +10803TIP3 H154428 3.825 4.060 9.822 2.0416 -0.0943 -0.4555 +10803TIP3 H254429 3.780 4.130 9.949 -1.7952 -1.2880 -1.0309 +10804TIP3 OH254430 0.932 0.491 1.549 0.4488 -0.5487 -0.2775 +10804TIP3 H154431 0.884 0.503 1.466 2.6838 1.1520 -1.4384 +10804TIP3 H254432 0.899 0.408 1.583 -0.9124 -1.0921 -2.6349 +10805TIP3 OH254433 1.635 5.535 8.860 -0.5097 -0.4813 0.2027 +10805TIP3 H154434 1.664 5.626 8.860 -0.8296 -0.3748 0.5557 +10805TIP3 H254435 1.667 5.499 8.942 -0.9306 -0.5012 0.3639 +10806TIP3 OH254436 3.428 7.132 9.929 0.2771 0.2529 -0.1836 +10806TIP3 H154437 3.495 7.099 9.989 -0.2538 -0.0781 0.2374 +10806TIP3 H254438 3.349 7.139 9.983 0.0475 0.9208 -0.6035 +10807TIP3 OH254439 4.938 3.746 9.481 -0.5166 -0.5780 -0.1082 +10807TIP3 H154440 5.026 3.715 9.460 -1.2462 -2.6413 -0.4095 +10807TIP3 H254441 4.925 3.823 9.425 1.7003 0.8885 1.2603 +10808TIP3 OH254442 1.440 2.450 0.804 0.1635 -0.0827 -0.0804 +10808TIP3 H154443 1.512 2.388 0.794 0.1790 0.1017 -1.2649 +10808TIP3 H254444 1.467 2.526 0.752 -0.2367 0.5663 0.6512 +10809TIP3 OH254445 1.210 0.384 0.541 -0.3910 -0.2600 -0.2637 +10809TIP3 H154446 1.188 0.381 0.635 -1.0282 2.3108 -0.2506 +10809TIP3 H254447 1.130 0.355 0.497 -0.2164 -1.1055 -0.0514 +10810TIP3 OH254448 1.882 5.668 1.718 0.5612 0.2117 0.2269 +10810TIP3 H154449 1.810 5.606 1.715 1.2581 -0.7572 2.1475 +10810TIP3 H254450 1.887 5.703 1.629 -1.0103 -1.1352 -0.4364 +10811TIP3 OH254451 4.206 5.829 0.174 -0.0336 0.0043 -0.4127 +10811TIP3 H154452 4.231 5.799 0.087 1.0804 1.1033 -0.5004 +10811TIP3 H254453 4.184 5.749 0.221 -1.5936 -0.5347 -1.9602 +10812TIP3 OH254454 4.494 6.014 9.957 -0.2482 -0.1773 -0.0815 +10812TIP3 H154455 4.528 5.957 9.888 0.5781 0.2370 -0.0292 +10812TIP3 H254456 4.418 6.057 9.917 -1.0834 -1.5357 -0.0127 +10813TIP3 OH254457 2.314 0.987 8.855 -0.6302 0.7759 -0.2122 +10813TIP3 H154458 2.236 1.000 8.909 -0.9504 0.3038 -0.5528 +10813TIP3 H254459 2.303 1.049 8.782 0.1269 1.8949 0.5883 +10814TIP3 OH254460 4.508 4.879 2.130 0.3605 0.0298 0.0302 +10814TIP3 H154461 4.454 4.862 2.208 -0.3343 0.2767 -0.3947 +10814TIP3 H254462 4.555 4.960 2.150 0.7283 -0.2884 0.4798 +10815TIP3 OH254463 3.880 6.774 9.582 0.3334 0.2086 -0.1338 +10815TIP3 H154464 3.907 6.865 9.595 0.6184 0.1678 -0.4200 +10815TIP3 H254465 3.899 6.731 9.665 -0.8782 0.6597 0.3989 +10816TIP3 OH254466 2.878 7.110 1.604 0.7295 -0.1367 0.0462 +10816TIP3 H154467 2.961 7.128 1.648 0.7709 2.2927 -0.8813 +10816TIP3 H254468 2.817 7.091 1.675 1.6995 -0.4155 0.8342 +10817TIP3 OH254469 0.703 3.951 8.889 0.1802 -0.2195 -0.0905 +10817TIP3 H154470 0.711 3.856 8.895 0.3792 -0.1246 3.6392 +10817TIP3 H254471 0.637 3.974 8.955 0.3481 2.2515 -0.6673 +10818TIP3 OH254472 2.894 5.437 2.002 0.5515 0.1533 -0.0649 +10818TIP3 H154473 2.974 5.393 2.032 0.7897 1.1501 0.7953 +10818TIP3 H254474 2.823 5.385 2.040 0.8021 -0.2852 -0.1886 +10819TIP3 OH254475 5.425 1.652 2.262 -0.2150 -0.4326 0.6882 +10819TIP3 H154476 5.509 1.694 2.282 -1.6259 3.6158 -1.0492 +10819TIP3 H254477 5.435 1.621 2.172 -0.9312 1.2762 -0.0136 +10820TIP3 OH254478 6.332 6.937 9.969 0.3106 0.3219 -0.3471 +10820TIP3 H154479 6.365 6.850 9.943 0.3057 0.1570 0.1877 +10820TIP3 H254480 6.247 6.944 9.926 -0.1001 -0.3233 0.3523 +10821TIP3 OH254481 4.374 2.186 8.128 -0.0374 -0.1355 0.6368 +10821TIP3 H154482 4.369 2.124 8.202 0.2931 -1.2997 -0.2868 +10821TIP3 H254483 4.444 2.247 8.154 0.0765 -0.5249 1.2945 +10822TIP3 OH254484 4.988 6.566 2.194 -0.1131 0.3885 0.7308 +10822TIP3 H154485 5.035 6.484 2.208 -0.5694 0.0716 0.4524 +10822TIP3 H254486 4.914 6.562 2.255 -1.3710 -0.4088 -0.7876 +10823TIP3 OH254487 3.437 0.568 9.204 -0.8949 0.0209 -0.1633 +10823TIP3 H154488 3.529 0.593 9.214 -1.8238 2.9174 2.5644 +10823TIP3 H254489 3.435 0.476 9.228 1.0584 0.3687 1.6390 +10824TIP3 OH254490 2.720 7.565 9.725 0.0286 0.0768 -0.3524 +10824TIP3 H154491 2.650 7.554 9.790 0.1353 -0.1849 -0.2776 +10824TIP3 H254492 2.701 7.648 9.682 -0.5631 -0.1906 -0.6167 +10825TIP3 OH254493 1.454 7.135 7.059 -0.6284 0.1671 -0.1570 +10825TIP3 H154494 1.402 7.194 7.006 -0.1370 1.6218 0.9229 +10825TIP3 H254495 1.490 7.190 7.129 1.3232 -1.0284 -0.1388 +10826TIP3 OH254496 4.717 7.403 2.624 1.2496 0.2893 0.6124 +10826TIP3 H154497 4.629 7.367 2.619 1.2757 0.2545 0.3822 +10826TIP3 H254498 4.720 7.449 2.708 1.3030 -0.4760 1.0393 +10827TIP3 OH254499 0.639 4.965 2.289 0.2573 0.1612 0.2699 +10827TIP3 H154500 0.675 4.877 2.293 -0.1310 -0.0340 -0.4872 +10827TIP3 H254501 0.552 4.958 2.328 -0.2967 -0.0695 -0.9817 +10828TIP3 OH254502 5.303 0.553 8.971 -0.0663 -0.6430 0.1052 +10828TIP3 H154503 5.216 0.517 8.985 -0.5212 -0.0464 -1.0330 +10828TIP3 H254504 5.345 0.549 9.057 -1.1062 -1.2040 0.6056 +10829TIP3 OH254505 6.916 7.402 7.690 0.1758 -0.0359 -0.4883 +10829TIP3 H154506 6.938 7.329 7.632 3.0635 0.1775 0.1650 +10829TIP3 H254507 6.948 7.479 7.643 1.2415 0.2884 0.7197 +10830TIP3 OH254508 1.983 3.504 9.109 0.4159 -0.3187 0.0965 +10830TIP3 H154509 1.890 3.519 9.127 0.5892 0.1580 0.6348 +10830TIP3 H254510 1.984 3.452 9.029 -0.2735 0.8249 -0.6801 +10831TIP3 OH254511 2.096 6.799 0.567 0.1942 0.0750 0.4647 +10831TIP3 H154512 2.127 6.817 0.655 0.2472 0.3580 0.3877 +10831TIP3 H254513 2.119 6.877 0.516 -0.7752 0.3636 0.4404 +10832TIP3 OH254514 4.183 3.954 8.006 0.1681 -0.0335 -0.6051 +10832TIP3 H154515 4.142 4.017 7.946 -0.5038 0.0371 -0.0871 +10832TIP3 H254516 4.110 3.900 8.037 0.4902 -0.0280 0.1863 +10833TIP3 OH254517 2.959 2.058 6.431 0.5473 0.2044 -0.5706 +10833TIP3 H154518 2.886 2.019 6.383 0.9251 0.1277 -1.0905 +10833TIP3 H254519 2.967 2.005 6.510 -0.2610 0.5022 -0.2740 +10834TIP3 OH254520 4.893 4.148 9.686 0.3276 -0.4994 -0.5442 +10834TIP3 H154521 4.824 4.082 9.685 0.3198 -0.5482 -3.0224 +10834TIP3 H254522 4.971 4.100 9.713 -0.2248 -0.8261 0.5546 +10835TIP3 OH254523 1.595 2.631 2.801 0.5607 0.4724 -0.0906 +10835TIP3 H154524 1.608 2.709 2.748 0.1097 0.7748 0.2339 +10835TIP3 H254525 1.666 2.633 2.866 0.4134 0.7418 0.0643 +10836TIP3 OH254526 2.376 2.744 7.121 -1.0648 -0.4263 -0.3276 +10836TIP3 H154527 2.300 2.692 7.147 -1.3341 -0.7356 -1.6774 +10836TIP3 H254528 2.341 2.831 7.102 -0.9911 -0.4175 -0.4247 +10837TIP3 OH254529 2.942 5.140 8.567 0.5711 0.6148 -0.0280 +10837TIP3 H154530 2.870 5.133 8.504 1.0475 -0.4574 -0.4692 +10837TIP3 H254531 2.899 5.132 8.653 -0.0795 2.1070 -0.1766 +10838TIP3 OH254532 0.252 0.792 9.579 0.1119 0.1221 0.5929 +10838TIP3 H154533 0.323 0.851 9.553 -0.1712 0.7925 1.3032 +10838TIP3 H254534 0.256 0.790 9.675 -1.6425 1.2263 0.7347 +10839TIP3 OH254535 6.220 5.874 8.128 1.3938 0.2396 0.0622 +10839TIP3 H154536 6.262 5.941 8.181 3.2195 -2.3980 2.2019 +10839TIP3 H254537 6.292 5.818 8.099 -0.2418 -2.1920 0.4536 +10840TIP3 OH254538 5.852 2.327 8.881 -0.0698 -0.1128 0.2250 +10840TIP3 H154539 5.931 2.285 8.915 0.2761 0.5241 0.2238 +10840TIP3 H254540 5.846 2.297 8.791 1.8912 2.1564 -0.7848 +10841TIP3 OH254541 1.560 2.689 1.014 0.1683 0.5869 0.0977 +10841TIP3 H154542 1.630 2.708 1.076 0.3522 1.4462 -0.3483 +10841TIP3 H254543 1.572 2.597 0.990 0.3634 0.3767 0.9816 +10842TIP3 OH254544 4.301 4.509 9.038 0.4737 0.5473 -0.2435 +10842TIP3 H154545 4.389 4.531 9.008 1.3971 -0.3065 1.6668 +10842TIP3 H254546 4.314 4.438 9.100 -1.6311 0.0922 -0.2380 +10843TIP3 OH254547 6.720 2.658 8.887 0.5693 0.2086 -0.3090 +10843TIP3 H154548 6.625 2.645 8.897 0.9555 -1.9727 1.0681 +10843TIP3 H254549 6.738 2.628 8.798 0.2525 -1.4266 0.1564 +10844TIP3 OH254550 3.042 1.106 1.557 0.1832 0.3895 0.1796 +10844TIP3 H154551 3.037 1.027 1.612 -0.4791 0.1515 -0.2203 +10844TIP3 H254552 2.952 1.133 1.545 0.1606 -0.4410 -2.0346 +10845TIP3 OH254553 2.449 2.229 6.443 0.1868 -0.0034 0.5668 +10845TIP3 H154554 2.356 2.206 6.435 0.0221 0.9574 -0.5003 +10845TIP3 H254555 2.451 2.324 6.431 1.3019 -0.0072 0.6512 +10846TIP3 OH254556 3.992 0.444 2.405 -0.1403 -0.7578 0.2922 +10846TIP3 H154557 3.929 0.478 2.469 0.7252 0.2561 0.6294 +10846TIP3 H254558 4.008 0.354 2.432 -2.0176 -1.3186 -0.2593 +10847TIP3 OH254559 4.162 2.269 9.594 0.2535 0.8682 0.3173 +10847TIP3 H154560 4.097 2.337 9.615 -0.0845 0.0129 2.2934 +10847TIP3 H254561 4.111 2.188 9.590 0.8145 0.5568 -0.9340 +10848TIP3 OH254562 2.608 6.419 1.224 0.1512 0.2169 -0.3434 +10848TIP3 H154563 2.665 6.492 1.251 1.0492 -0.3927 -0.5226 +10848TIP3 H254564 2.640 6.396 1.137 1.4077 -1.8457 0.5959 +10849TIP3 OH254565 2.744 2.179 7.199 -0.0785 0.3094 0.5862 +10849TIP3 H154566 2.727 2.210 7.110 -2.5505 0.4677 1.0359 +10849TIP3 H254567 2.699 2.095 7.204 -0.3129 0.4938 1.8038 +10850TIP3 OH254568 5.638 2.864 0.960 0.7536 -0.3238 -0.0527 +10850TIP3 H154569 5.634 2.954 0.928 1.5276 -0.5445 -0.8360 +10850TIP3 H254570 5.684 2.870 1.044 1.1132 -0.0214 -0.2674 +10851TIP3 OH254571 7.206 2.966 0.553 -0.0514 0.2355 -0.5203 +10851TIP3 H154572 7.218 2.903 0.623 -1.4333 -1.4291 -1.6917 +10851TIP3 H254573 7.191 3.049 0.597 0.6160 -0.4773 1.1026 +10852TIP3 OH254574 3.699 2.525 7.675 0.3927 -0.0055 -0.4580 +10852TIP3 H154575 3.667 2.506 7.587 -0.2317 -0.4627 -0.1358 +10852TIP3 H254576 3.748 2.607 7.666 1.0340 -0.4690 -1.3904 +10853TIP3 OH254577 6.993 1.718 7.633 0.0059 -0.2232 -0.0719 +10853TIP3 H154578 6.939 1.686 7.560 -1.0077 -1.6401 1.2330 +10853TIP3 H254579 7.083 1.707 7.602 -0.3533 2.0592 -2.2415 +10854TIP3 OH254580 4.140 0.768 0.290 -0.0289 -0.3220 0.2226 +10854TIP3 H154581 4.224 0.726 0.270 0.2048 -0.0930 0.6771 +10854TIP3 H254582 4.126 0.747 0.383 -1.2760 -1.7153 -0.2391 +10855TIP3 OH254583 2.315 3.281 1.906 0.1463 -0.3352 -0.0866 +10855TIP3 H154584 2.268 3.204 1.877 2.1483 -1.0437 -1.7467 +10855TIP3 H254585 2.290 3.349 1.843 0.0776 -0.2474 0.0353 +10856TIP3 OH254586 4.726 0.409 2.747 0.0821 0.5279 0.9139 +10856TIP3 H154587 4.642 0.363 2.748 -0.8163 2.0665 0.4317 +10856TIP3 H254588 4.719 0.468 2.672 1.8504 0.2656 0.5038 +10857TIP3 OH254589 5.861 2.686 7.200 0.1993 -0.1130 -0.3666 +10857TIP3 H154590 5.934 2.633 7.169 0.8642 1.2046 -1.1102 +10857TIP3 H254591 5.783 2.635 7.178 0.8626 -1.4183 0.2222 +10858TIP3 OH254592 2.918 1.379 1.795 -0.1060 0.2139 -0.1590 +10858TIP3 H154593 2.897 1.291 1.762 -0.0607 -0.2114 0.8805 +10858TIP3 H254594 2.835 1.413 1.827 -1.1641 2.4796 -4.6199 +10859TIP3 OH254595 2.679 0.175 0.682 -0.3445 -0.1018 -0.3571 +10859TIP3 H154596 2.598 0.226 0.683 0.5972 1.4511 0.4054 +10859TIP3 H254597 2.651 0.085 0.700 -1.7472 0.6359 1.4242 +10860TIP3 OH254598 0.269 4.889 9.792 0.0623 -0.1192 0.3511 +10860TIP3 H154599 0.285 4.900 9.886 0.1950 -1.4447 0.4928 +10860TIP3 H254600 0.339 4.939 9.750 -0.2111 0.7946 0.9443 +10861TIP3 OH254601 3.080 1.752 1.002 -0.0414 -0.3901 -0.2668 +10861TIP3 H154602 3.108 1.740 1.093 0.4577 -1.7649 -0.5801 +10861TIP3 H254603 3.006 1.813 1.008 -1.3843 -2.0458 1.2899 +10862TIP3 OH254604 0.837 3.851 9.623 -0.3230 0.0343 -0.1510 +10862TIP3 H154605 0.893 3.844 9.546 -0.3658 3.2349 -0.6109 +10862TIP3 H254606 0.753 3.880 9.589 -0.6639 0.4669 0.9967 +10863TIP3 OH254607 7.371 0.207 8.237 -0.0203 -0.0101 0.2110 +10863TIP3 H154608 7.455 0.207 8.191 -0.8878 -1.1504 -1.4720 +10863TIP3 H254609 7.313 0.258 8.181 -0.9106 -0.7752 0.4185 +10864TIP3 OH254610 3.587 7.249 0.889 0.4257 0.3876 0.6679 +10864TIP3 H154611 3.638 7.268 0.810 -0.8889 -0.0138 -0.3159 +10864TIP3 H254612 3.511 7.199 0.857 0.0933 -0.1678 2.2468 +10865TIP3 OH254613 7.211 4.351 2.228 0.4404 -0.1161 0.2138 +10865TIP3 H154614 7.251 4.266 2.244 -0.3786 -0.6829 -0.6769 +10865TIP3 H254615 7.285 4.412 2.224 1.0390 -0.7964 0.7087 +10866TIP3 OH254616 2.537 0.726 6.624 0.2942 -0.0247 -0.0713 +10866TIP3 H154617 2.442 0.718 6.622 0.3355 -0.4178 -0.8476 +10866TIP3 H254618 2.555 0.815 6.594 0.2242 -0.5257 -1.6989 +10867TIP3 OH254619 0.210 2.972 1.790 0.4421 0.3369 0.5387 +10867TIP3 H154620 0.123 2.979 1.750 0.5036 2.0731 0.6203 +10867TIP3 H254621 0.195 2.983 1.884 0.5736 -1.1965 0.7587 +10868TIP3 OH254622 2.450 3.856 8.303 0.2886 -0.6961 0.2326 +10868TIP3 H154623 2.495 3.860 8.219 2.0970 2.8261 1.1598 +10868TIP3 H254624 2.494 3.921 8.357 -3.5131 0.3252 2.5175 +10869TIP3 OH254625 0.076 4.744 2.422 0.4512 -0.0649 0.4716 +10869TIP3 H154626 0.139 4.716 2.488 -1.4355 1.3266 3.0757 +10869TIP3 H254627 -0.009 4.712 2.455 -0.7400 1.8972 -0.4949 +10870TIP3 OH254628 5.744 2.369 0.621 -0.7616 -0.5111 0.3049 +10870TIP3 H154629 5.733 2.275 0.604 -1.6645 -0.8994 2.6828 +10870TIP3 H254630 5.811 2.374 0.688 -0.0092 0.6484 -0.5078 +10871TIP3 OH254631 4.530 6.096 7.224 0.4999 -0.3525 -0.0088 +10871TIP3 H154632 4.501 6.082 7.134 -1.1159 -2.0610 0.7289 +10871TIP3 H254633 4.618 6.059 7.227 0.7453 0.1112 -0.9606 +10872TIP3 OH254634 5.712 0.878 9.936 -0.1128 0.2515 0.1159 +10872TIP3 H154635 5.667 0.907 9.858 0.3492 0.8524 0.0650 +10872TIP3 H254636 5.647 0.827 9.985 -0.8921 1.2487 0.1359 +10873TIP3 OH254637 6.221 1.447 6.949 -0.0792 -0.0482 0.0396 +10873TIP3 H154638 6.230 1.542 6.944 1.1041 -0.1865 -0.7783 +10873TIP3 H254639 6.197 1.419 6.861 0.2592 -0.5702 0.1045 +10874TIP3 OH254640 6.703 5.277 9.309 0.8708 -0.2099 -0.3436 +10874TIP3 H154641 6.728 5.253 9.398 -0.3359 1.7679 0.6126 +10874TIP3 H254642 6.777 5.250 9.255 2.3901 0.0561 1.4996 +10875TIP3 OH254643 1.365 6.227 1.044 -0.0469 0.3794 -0.2218 +10875TIP3 H154644 1.458 6.239 1.026 -0.0086 0.2941 -0.0782 +10875TIP3 H254645 1.358 6.234 1.139 -0.1997 0.4724 -0.2389 +10876TIP3 OH254646 0.733 1.876 2.177 0.0984 -0.5235 0.2090 +10876TIP3 H154647 0.810 1.933 2.183 -0.7985 0.6217 1.3016 +10876TIP3 H254648 0.721 1.862 2.083 0.8846 0.3405 -0.0379 +10877TIP3 OH254649 1.753 4.594 9.523 0.5214 0.0538 0.3033 +10877TIP3 H154650 1.739 4.509 9.481 1.9898 0.5254 -1.2614 +10877TIP3 H254651 1.695 4.593 9.599 -0.3412 -1.8822 -0.3151 +10878TIP3 OH254652 5.499 2.938 0.615 0.8088 -0.1802 0.7627 +10878TIP3 H154653 5.514 2.850 0.580 -0.2233 -0.3474 0.6859 +10878TIP3 H254654 5.549 2.941 0.696 0.6046 -0.9537 0.9234 +10879TIP3 OH254655 5.927 3.927 7.789 -0.1663 -0.2565 0.0399 +10879TIP3 H154656 5.909 4.013 7.827 -2.6341 0.1355 -1.7613 +10879TIP3 H254657 5.966 3.947 7.703 1.8464 -1.0529 0.7017 +10880TIP3 OH254658 5.165 6.395 1.192 -0.0499 -0.0102 -0.1158 +10880TIP3 H154659 5.249 6.441 1.190 -1.1151 2.1929 1.1819 +10880TIP3 H254660 5.118 6.427 1.115 0.1420 -0.9327 -0.6227 +10881TIP3 OH254661 1.588 3.612 9.538 0.2309 0.1966 0.2467 +10881TIP3 H154662 1.669 3.634 9.585 0.5442 -2.1504 0.9578 +10881TIP3 H254663 1.521 3.610 9.606 0.5688 -2.5992 0.6486 +10882TIP3 OH254664 6.825 6.282 9.926 0.3683 0.5842 -0.3308 +10882TIP3 H154665 6.868 6.348 9.981 -0.7107 0.4023 0.7580 +10882TIP3 H254666 6.769 6.333 9.867 -2.2081 0.6425 1.9957 +10883TIP3 OH254667 7.065 1.900 8.747 -0.4214 -0.1780 -0.1715 +10883TIP3 H154668 7.074 1.994 8.732 -1.1284 -0.2368 -1.0440 +10883TIP3 H254669 7.154 1.866 8.737 -0.2107 0.3471 -0.1692 +10884TIP3 OH254670 4.520 4.334 7.553 -0.2220 -0.0770 0.8640 +10884TIP3 H154671 4.607 4.297 7.539 -0.2364 -0.0742 0.7643 +10884TIP3 H254672 4.499 4.378 7.470 -0.6357 -0.7201 0.6217 +10885TIP3 OH254673 3.369 6.153 7.098 -0.4039 -0.1258 0.0055 +10885TIP3 H154674 3.308 6.169 7.026 1.2316 0.8140 -1.2357 +10885TIP3 H254675 3.432 6.224 7.093 1.3084 -1.5081 0.6865 +10886TIP3 OH254676 6.152 0.322 7.904 -0.0321 -0.0298 -0.4104 +10886TIP3 H154677 6.111 0.362 7.982 0.1318 -1.2280 0.3117 +10886TIP3 H254678 6.092 0.343 7.833 -0.8345 0.0457 0.2646 +10887TIP3 OH254679 0.929 6.782 9.128 -0.4277 -0.8352 -1.3773 +10887TIP3 H154680 0.880 6.768 9.047 -0.3340 0.9406 -1.7867 +10887TIP3 H254681 1.018 6.753 9.108 -0.1361 0.5753 -2.3147 +10888TIP3 OH254682 5.819 2.971 9.987 -0.3809 -0.9395 0.1254 +10888TIP3 H154683 5.812 3.063 10.016 -0.6810 -0.2416 -2.0207 +10888TIP3 H254684 5.913 2.954 9.983 -0.3139 -0.5929 0.1605 +10889TIP3 OH254685 4.752 1.446 0.974 0.5424 -0.5437 0.3033 +10889TIP3 H154686 4.705 1.363 0.987 -0.5432 -0.0239 -0.2150 +10889TIP3 H254687 4.844 1.423 0.988 0.0704 -1.3596 2.4064 +10890TIP3 OH254688 6.885 5.659 7.477 -0.1606 0.3514 0.2369 +10890TIP3 H154689 6.898 5.624 7.389 -0.6027 -1.5100 0.8603 +10890TIP3 H254690 6.973 5.677 7.510 0.2457 -1.8352 0.4896 +10891TIP3 OH254691 4.131 6.258 8.318 -0.1641 -0.1830 -0.0755 +10891TIP3 H154692 4.063 6.269 8.252 0.2680 0.1846 -0.4616 +10891TIP3 H254693 4.135 6.164 8.334 -1.9524 -0.1069 1.2013 +10892TIP3 OH254694 0.166 1.205 1.033 -0.0019 -0.1581 0.2704 +10892TIP3 H154695 0.081 1.212 1.078 0.6402 0.6462 1.4161 +10892TIP3 H254696 0.215 1.141 1.085 0.4154 0.0701 0.1596 +10893TIP3 OH254697 2.702 5.360 9.800 -0.4136 -0.2351 -0.1766 +10893TIP3 H154698 2.742 5.276 9.776 0.2402 -0.6256 2.0045 +10893TIP3 H254699 2.761 5.396 9.866 -1.1171 1.5846 -0.4817 +10894TIP3 OH254700 6.038 3.697 2.810 1.2151 -0.0852 -0.0904 +10894TIP3 H154701 6.039 3.792 2.815 -0.1942 -0.0401 -0.2405 +10894TIP3 H254702 6.063 3.668 2.898 -1.2617 0.4841 0.8926 +10895TIP3 OH254703 1.084 4.171 8.417 -0.2460 -0.1308 0.1936 +10895TIP3 H154704 1.057 4.237 8.353 -1.2844 -1.5639 -0.9031 +10895TIP3 H254705 1.178 4.159 8.400 0.0654 1.3075 0.6931 +10896TIP3 OH254706 3.575 5.458 8.713 0.3439 0.0819 0.1056 +10896TIP3 H154707 3.610 5.435 8.627 2.1212 -0.9713 1.0480 +10896TIP3 H254708 3.543 5.548 8.704 2.5234 0.7936 -1.0763 +10897TIP3 OH254709 0.572 3.238 9.665 0.2447 0.3584 -0.7236 +10897TIP3 H154710 0.512 3.164 9.665 -0.4951 0.8894 -2.8650 +10897TIP3 H254711 0.521 3.310 9.629 1.4913 1.4376 -0.3973 +10898TIP3 OH254712 6.173 6.480 0.873 -0.0313 0.5541 -0.4642 +10898TIP3 H154713 6.085 6.451 0.897 -0.9682 1.4332 -2.5693 +10898TIP3 H254714 6.172 6.574 0.891 1.3775 0.1916 1.8421 +10899TIP3 OH254715 6.921 3.874 7.501 -0.5833 -0.0191 0.2967 +10899TIP3 H154716 6.970 3.855 7.421 -1.3111 -2.1092 0.2798 +10899TIP3 H254717 6.964 3.822 7.569 -1.1114 0.2382 0.8410 +10900TIP3 OH254718 7.041 2.766 1.730 0.3298 -0.0500 0.4941 +10900TIP3 H154719 7.126 2.722 1.732 -0.3589 -1.4795 -0.1388 +10900TIP3 H254720 7.028 2.798 1.819 1.4872 0.1380 0.6147 +10901TIP3 OH254721 3.668 3.867 9.780 0.0866 -0.1269 -0.0864 +10901TIP3 H154722 3.602 3.831 9.840 -0.5395 0.0478 -0.6564 +10901TIP3 H254723 3.655 3.818 9.699 1.2531 -0.6962 0.0634 +10902TIP3 OH254724 1.314 5.503 9.782 -0.3006 -0.2693 0.1284 +10902TIP3 H154725 1.308 5.458 9.697 -1.0524 -1.8377 0.9558 +10902TIP3 H254726 1.403 5.484 9.813 0.7054 1.9887 -1.1313 +10903TIP3 OH254727 1.676 6.053 0.840 -0.3515 -0.0978 -0.3580 +10903TIP3 H154728 1.680 6.137 0.885 1.1605 -1.3135 2.0051 +10903TIP3 H254729 1.764 6.017 0.849 -0.8984 -1.8590 -1.4830 +10904TIP3 OH254730 4.021 5.001 9.221 -0.1715 -0.2006 -0.9147 +10904TIP3 H154731 3.963 4.932 9.187 -0.9155 -0.1593 0.2345 +10904TIP3 H254732 4.059 4.963 9.300 -0.6984 0.7649 -0.1897 +10905TIP3 OH254733 4.023 0.569 8.905 -0.3412 0.1711 0.7899 +10905TIP3 H154734 3.935 0.568 8.941 -0.6578 -1.4982 0.0725 +10905TIP3 H254735 4.042 0.477 8.886 1.8298 0.4046 1.5644 +10906TIP3 OH254736 3.210 7.007 3.122 0.0109 -0.7614 -0.2423 +10906TIP3 H154737 3.291 6.973 3.086 0.4503 -0.4076 0.4005 +10906TIP3 H254738 3.235 7.087 3.168 -0.4517 -1.4408 1.2449 +10907TIP3 OH254739 3.112 7.028 8.568 -0.2085 -0.2220 0.7216 +10907TIP3 H154740 3.092 6.938 8.542 0.5623 -0.4353 0.8454 +10907TIP3 H254741 3.100 7.079 8.488 -0.9733 -0.3780 0.7291 +10908TIP3 OH254742 0.894 1.008 9.861 0.1256 0.3550 0.4231 +10908TIP3 H154743 0.910 1.090 9.814 -0.0906 0.1144 -0.0787 +10908TIP3 H254744 0.981 0.971 9.876 0.2853 1.0896 1.4140 +10909TIP3 OH254745 2.059 4.833 0.559 -0.7761 -0.2873 -0.7907 +10909TIP3 H154746 2.031 4.760 0.504 1.1779 -0.9539 -0.9981 +10909TIP3 H254747 2.128 4.797 0.614 -0.9599 0.9977 0.3536 +10910TIP3 OH254748 2.412 5.339 8.623 0.3698 -0.2314 -0.4114 +10910TIP3 H154749 2.384 5.399 8.554 -1.5638 -1.0359 -0.3773 +10910TIP3 H254750 2.359 5.363 8.699 1.7880 0.0045 0.5622 +10911TIP3 OH254751 6.335 5.676 9.419 -0.7277 -0.1740 0.5362 +10911TIP3 H154752 6.330 5.750 9.479 -1.4769 -1.4640 2.1457 +10911TIP3 H254753 6.384 5.710 9.343 -1.3466 2.0300 1.0497 +10912TIP3 OH254754 3.956 3.748 2.844 0.0878 0.1450 -0.2609 +10912TIP3 H154755 3.952 3.767 2.750 -0.0655 1.5435 -0.0035 +10912TIP3 H254756 3.898 3.814 2.884 -1.1023 -1.4057 0.6990 +10913TIP3 OH254757 5.620 5.251 0.593 -0.0575 0.0030 0.0099 +10913TIP3 H154758 5.564 5.212 0.526 0.7590 -0.6158 -0.3320 +10913TIP3 H254759 5.564 5.315 0.637 0.0365 2.3848 -2.9594 +10914TIP3 OH254760 4.224 1.316 2.935 0.5390 0.9399 -0.1093 +10914TIP3 H154761 4.196 1.322 2.844 -0.6680 1.5388 0.2801 +10914TIP3 H254762 4.215 1.405 2.969 -0.8515 0.4003 1.0733 +10915TIP3 OH254763 2.790 7.502 2.397 -0.0943 -0.7131 0.2286 +10915TIP3 H154764 2.702 7.493 2.360 -0.2662 -1.6090 0.8207 +10915TIP3 H254765 2.801 7.424 2.451 0.8982 -0.3867 0.5125 +10916TIP3 OH254766 6.982 3.859 7.995 0.3044 0.6438 0.0730 +10916TIP3 H154767 7.058 3.916 7.996 1.1751 -0.4602 -0.6039 +10916TIP3 H254768 7.018 3.771 7.993 -0.7785 0.0083 -4.8947 +10917TIP3 OH254769 2.457 6.547 8.836 -0.6738 -0.1454 -0.3445 +10917TIP3 H154770 2.476 6.522 8.746 0.1831 -0.7720 -0.0039 +10917TIP3 H254771 2.420 6.635 8.829 -0.5921 -0.1755 -1.3019 +10918TIP3 OH254772 0.367 3.111 0.891 0.1354 -1.0648 -0.2711 +10918TIP3 H154773 0.416 3.067 0.822 -2.7279 -1.1322 -2.4655 +10918TIP3 H254774 0.340 3.041 0.951 3.1787 -0.9228 1.4467 +10919TIP3 OH254775 2.548 5.613 8.241 -0.4549 -0.3888 0.1775 +10919TIP3 H154776 2.501 5.616 8.324 1.9596 -0.1420 1.6400 +10919TIP3 H254777 2.578 5.703 8.227 0.4541 -0.7258 -0.1489 +10920TIP3 OH254778 6.729 7.146 0.764 -0.1108 -0.0367 -0.0006 +10920TIP3 H154779 6.684 7.205 0.704 -0.9992 -1.5675 -0.9071 +10920TIP3 H254780 6.659 7.106 0.815 0.0075 -3.0339 -1.9455 +10921TIP3 OH254781 1.045 6.245 9.945 0.1731 0.2756 0.1856 +10921TIP3 H154782 1.037 6.190 9.867 -0.5908 -0.1825 0.5826 +10921TIP3 H254783 0.955 6.260 9.974 0.4638 -2.0921 2.7158 +10922TIP3 OH254784 6.072 6.134 2.028 0.1825 0.4171 0.0840 +10922TIP3 H154785 6.132 6.081 2.080 0.1134 0.5259 0.2762 +10922TIP3 H254786 6.127 6.175 1.961 0.2424 0.1364 -0.0398 +10923TIP3 OH254787 3.043 7.413 2.016 -0.1817 -0.3004 -0.7983 +10923TIP3 H154788 2.983 7.451 2.081 -0.3133 1.8043 -2.0616 +10923TIP3 H254789 3.001 7.332 1.989 -2.2942 0.8899 -1.3168 +10924TIP3 OH254790 0.263 6.075 0.142 -0.3697 -0.1420 -0.4960 +10924TIP3 H154791 0.277 6.082 0.236 -1.1122 0.4042 -0.4170 +10924TIP3 H254792 0.185 6.019 0.133 -0.5166 0.1001 -0.7672 +10925TIP3 OH254793 6.997 4.050 1.012 -0.5422 -0.0867 0.5169 +10925TIP3 H154794 6.925 4.104 0.979 0.5094 0.1651 -1.5410 +10925TIP3 H254795 6.992 3.969 0.961 0.5898 -0.0685 0.3325 +10926TIP3 OH254796 0.995 4.597 1.942 0.0727 -0.7525 0.1818 +10926TIP3 H154797 0.909 4.558 1.957 -0.1855 -0.4555 -0.5175 +10926TIP3 H254798 1.041 4.534 1.887 -0.5891 0.2097 -1.5324 +10927TIP3 OH254799 2.157 2.894 7.370 0.1814 0.1734 0.3061 +10927TIP3 H154800 2.110 2.893 7.287 -0.6209 1.3377 0.7174 +10927TIP3 H254801 2.213 2.972 7.365 0.8417 -0.2832 0.4839 +10928TIP3 OH254802 4.362 6.375 8.109 -0.5458 0.0173 -0.0805 +10928TIP3 H154803 4.447 6.413 8.087 -0.4681 -1.0254 -1.8029 +10928TIP3 H254804 4.353 6.389 8.203 1.9829 -0.7172 0.3454 +10929TIP3 OH254805 5.145 3.257 8.116 -0.0167 -0.1230 -0.4743 +10929TIP3 H154806 5.157 3.217 8.030 0.7671 -2.0032 0.4596 +10929TIP3 H254807 5.113 3.186 8.171 -0.2401 0.9782 0.8683 +10930TIP3 OH254808 0.115 1.853 8.341 -0.0561 0.0441 -0.6557 +10930TIP3 H154809 0.054 1.806 8.398 0.0999 0.5273 -0.0710 +10930TIP3 H254810 0.119 1.941 8.379 0.7101 0.1244 -0.9153 +10931TIP3 OH254811 4.802 1.703 2.371 -0.3023 0.2868 0.7651 +10931TIP3 H154812 4.888 1.731 2.339 -0.6604 1.1474 0.5183 +10931TIP3 H254813 4.741 1.766 2.333 -1.2174 -1.1473 -0.2171 +10932TIP3 OH254814 6.179 4.234 2.534 0.1826 0.2593 0.0524 +10932TIP3 H154815 6.269 4.208 2.512 -0.4408 -1.8734 -0.1982 +10932TIP3 H254816 6.189 4.296 2.607 1.9070 1.3528 -1.0236 +10933TIP3 OH254817 3.346 1.596 1.024 -0.1502 -0.0442 -0.0607 +10933TIP3 H154818 3.263 1.591 1.071 -1.2456 1.7715 -1.6564 +10933TIP3 H254819 3.338 1.530 0.955 0.6752 -1.3569 1.0288 +10934TIP3 OH254820 6.222 3.371 1.812 -0.2026 -0.0070 -0.8106 +10934TIP3 H154821 6.260 3.301 1.759 0.9240 1.7705 -2.4842 +10934TIP3 H254822 6.265 3.363 1.897 0.8240 -0.6107 -1.3665 +10935TIP3 OH254823 1.672 0.683 8.787 0.0630 0.2117 0.5497 +10935TIP3 H154824 1.698 0.738 8.860 -1.1143 0.1729 1.0286 +10935TIP3 H254825 1.747 0.682 8.728 1.1478 -0.0063 1.8995 +10936TIP3 OH254826 2.790 2.668 1.042 -0.2455 -0.5364 0.0051 +10936TIP3 H154827 2.780 2.622 0.959 0.2322 -2.1742 0.8119 +10936TIP3 H254828 2.705 2.709 1.058 -1.3333 -2.6862 0.1050 +10937TIP3 OH254829 4.904 4.342 8.119 -0.0378 0.0581 -0.1097 +10937TIP3 H154830 4.858 4.424 8.101 -1.1952 -0.5777 -0.0687 +10937TIP3 H254831 4.910 4.299 8.034 -1.0067 -0.6149 0.1484 +10938TIP3 OH254832 6.160 6.923 8.637 -0.0923 -0.1792 -0.0770 +10938TIP3 H154833 6.105 6.880 8.571 -1.3089 0.8915 0.2051 +10938TIP3 H254834 6.113 6.910 8.720 0.4918 0.0608 0.2957 +10939TIP3 OH254835 0.967 5.777 9.933 -0.6915 0.4021 -0.0449 +10939TIP3 H154836 0.908 5.711 9.898 0.0206 -0.6604 0.6794 +10939TIP3 H254837 1.006 5.820 9.857 1.2655 -2.2324 -0.6736 +10940TIP3 OH254838 5.289 7.287 9.547 -0.1611 -0.2329 1.0622 +10940TIP3 H154839 5.318 7.240 9.625 0.6107 -0.6516 0.5430 +10940TIP3 H254840 5.314 7.378 9.562 0.3230 -0.3781 1.1438 +10941TIP3 OH254841 6.718 2.106 8.954 -0.1600 0.6208 0.4667 +10941TIP3 H154842 6.716 2.020 8.995 0.7149 0.0250 -0.6637 +10941TIP3 H254843 6.721 2.088 8.860 0.6485 1.8523 0.2243 +10942TIP3 OH254844 6.943 7.075 1.982 -0.0195 -0.0805 0.1428 +10942TIP3 H154845 6.881 7.003 1.998 1.7836 -1.5248 1.0455 +10942TIP3 H254846 6.916 7.112 1.898 1.0694 -4.1792 -2.2784 +10943TIP3 OH254847 5.856 5.786 7.397 0.2586 0.3302 -0.0653 +10943TIP3 H154848 5.872 5.875 7.428 1.7529 0.7166 -1.7119 +10943TIP3 H254849 5.762 5.773 7.407 0.3337 1.1490 2.4765 +10944TIP3 OH254850 5.669 2.555 7.453 -0.1753 0.0253 -0.5913 +10944TIP3 H154851 5.655 2.578 7.361 -1.8294 -0.2558 -0.4459 +10944TIP3 H254852 5.643 2.632 7.502 0.8384 0.2243 -0.3461 +10945TIP3 OH254853 6.572 1.272 0.868 0.3978 0.5249 0.2816 +10945TIP3 H154854 6.506 1.342 0.874 0.6418 0.6579 1.7625 +10945TIP3 H254855 6.528 1.203 0.818 -0.0981 1.4434 -0.5952 +10946TIP3 OH254856 5.419 4.362 7.363 0.4439 -0.0350 -0.5106 +10946TIP3 H154857 5.474 4.330 7.434 0.4131 1.4441 0.2268 +10946TIP3 H254858 5.332 4.372 7.402 0.3961 0.6708 -0.7722 +10947TIP3 OH254859 2.697 5.317 7.024 -0.2714 -0.1434 0.1953 +10947TIP3 H154860 2.612 5.329 6.981 -0.3984 0.5943 0.6379 +10947TIP3 H254861 2.714 5.223 7.017 -0.6210 -0.1378 -0.8367 +10948TIP3 OH254862 3.191 5.767 6.981 -0.1394 0.2084 0.3670 +10948TIP3 H154863 3.122 5.828 7.006 -0.6365 -1.1838 2.7105 +10948TIP3 H254864 3.174 5.689 7.034 1.9266 -1.0287 -0.6741 +10949TIP3 OH254865 4.598 5.407 1.233 -1.0479 0.0559 0.2636 +10949TIP3 H154866 4.575 5.402 1.326 -0.4428 0.8577 0.4738 +10949TIP3 H254867 4.622 5.318 1.209 -4.1431 -0.8311 0.0557 +10950TIP3 OH254868 6.371 0.167 3.174 0.3371 -0.5820 0.3060 +10950TIP3 H154869 6.453 0.165 3.224 0.8067 -1.8003 -0.4691 +10950TIP3 H254870 6.379 0.245 3.119 0.9120 -0.6086 0.3460 +10951TIP3 OH254871 7.008 7.260 3.007 -0.1684 -0.3208 -0.1515 +10951TIP3 H154872 6.977 7.238 3.095 -2.2537 -1.1676 -1.0219 +10951TIP3 H254873 6.997 7.179 2.958 0.1889 0.3643 -1.3871 +10952TIP3 OH254874 5.713 5.218 0.924 0.2557 -0.0474 -0.2289 +10952TIP3 H154875 5.740 5.251 0.838 1.3452 0.3445 0.2551 +10952TIP3 H254876 5.662 5.139 0.904 -1.0757 1.0247 -1.3285 +10953TIP3 OH254877 7.487 3.352 9.194 0.4907 -0.0946 -0.2001 +10953TIP3 H154878 7.521 3.284 9.136 -0.7698 -1.2249 0.3429 +10953TIP3 H254879 7.461 3.423 9.135 -0.1612 -0.9577 -0.9805 +10954TIP3 OH254880 3.130 1.882 2.349 -0.2589 -0.1691 -0.8543 +10954TIP3 H154881 3.161 1.815 2.288 1.2737 -0.8906 0.6255 +10954TIP3 H254882 3.193 1.954 2.339 0.7059 -0.7626 0.6340 +10955TIP3 OH254883 5.120 7.472 2.003 -0.0928 0.2603 -0.4909 +10955TIP3 H154884 5.145 7.415 2.076 -1.2285 -0.1883 -0.4404 +10955TIP3 H254885 5.042 7.518 2.033 -2.0974 -1.7263 -2.2357 +10956TIP3 OH254886 3.543 3.751 2.272 0.2418 0.6175 0.0537 +10956TIP3 H154887 3.634 3.779 2.279 0.3510 -0.0677 2.0462 +10956TIP3 H254888 3.522 3.716 2.359 -1.6003 -0.2053 -0.6720 +10957TIP3 OH254889 7.307 1.658 8.234 0.1200 -0.1942 -0.1823 +10957TIP3 H154890 7.276 1.731 8.287 0.0678 0.1124 -0.6360 +10957TIP3 H254891 7.395 1.682 8.207 0.1028 -0.2945 -0.3347 +10958TIP3 OH254892 3.040 4.519 2.702 0.8048 0.1724 -0.3280 +10958TIP3 H154893 3.103 4.499 2.634 1.8858 -0.5330 0.8438 +10958TIP3 H254894 3.017 4.611 2.687 -1.8461 -0.8225 -3.8754 +10959TIP3 OH254895 5.496 3.118 9.025 0.2007 0.2488 -0.4783 +10959TIP3 H154896 5.555 3.193 9.029 1.2607 -0.5987 1.7169 +10959TIP3 H254897 5.550 3.045 8.994 0.2302 -0.4245 1.0646 +10960TIP3 OH254898 1.655 7.319 7.688 -0.3219 0.2215 0.2426 +10960TIP3 H154899 1.654 7.405 7.730 0.8415 -0.2969 1.3992 +10960TIP3 H254900 1.730 7.323 7.628 0.0509 -0.1373 0.6743 +10961TIP3 OH254901 0.617 6.669 2.148 0.1367 0.2276 -0.4649 +10961TIP3 H154902 0.664 6.685 2.066 0.2806 -0.4136 -0.5116 +10961TIP3 H254903 0.665 6.598 2.190 -0.4303 -0.0176 -0.2227 +10962TIP3 OH254904 2.949 4.340 9.033 -0.4191 0.2509 -0.0056 +10962TIP3 H154905 2.996 4.364 9.112 0.3319 -0.1005 -0.3364 +10962TIP3 H254906 2.903 4.259 9.056 0.1550 -0.0974 -0.0474 +10963TIP3 OH254907 0.557 3.820 9.611 -0.1283 -0.0908 -0.2804 +10963TIP3 H154908 0.547 3.741 9.663 0.8028 0.3440 0.5999 +10963TIP3 H254909 0.547 3.791 9.521 -0.7343 -1.0425 0.0797 +10964TIP3 OH254910 4.859 7.261 1.432 -0.0798 0.3861 0.0814 +10964TIP3 H154911 4.875 7.235 1.523 -0.6636 -0.0251 0.0712 +10964TIP3 H254912 4.805 7.191 1.396 -0.0012 0.6357 -0.5361 +10965TIP3 OH254913 6.210 3.583 8.069 0.4746 -0.1864 -0.0465 +10965TIP3 H154914 6.177 3.590 7.979 1.5318 -3.8554 -0.8921 +10965TIP3 H254915 6.131 3.576 8.123 -0.2087 -1.2003 -1.1228 +10966TIP3 OH254916 1.003 2.506 0.020 0.2584 -0.4455 -0.2087 +10966TIP3 H154917 1.004 2.454 -0.060 0.3238 -1.0548 0.1814 +10966TIP3 H254918 1.026 2.595 -0.008 -0.5007 -0.4757 -0.9806 +10967TIP3 OH254919 0.706 6.231 2.979 0.5698 0.1031 0.0934 +10967TIP3 H154920 0.710 6.269 3.066 1.8411 -0.6790 0.4058 +10967TIP3 H254921 0.765 6.285 2.926 -0.3759 0.7188 -0.3570 +10968TIP3 OH254922 1.853 6.450 8.492 0.1136 0.4786 -0.4731 +10968TIP3 H154923 1.830 6.360 8.470 -0.1450 -0.0328 1.6689 +10968TIP3 H254924 1.948 6.447 8.507 0.2096 0.7076 -1.0358 +10969TIP3 OH254925 5.514 5.293 9.464 -0.5205 -0.4791 -0.5992 +10969TIP3 H154926 5.459 5.367 9.436 0.5761 1.6272 2.2552 +10969TIP3 H254927 5.464 5.252 9.535 -0.3115 -1.3414 -0.9407 +10970TIP3 OH254928 6.220 5.319 1.070 0.0670 -0.1409 -0.3031 +10970TIP3 H154929 6.132 5.282 1.066 0.1668 -0.4628 0.3424 +10970TIP3 H254930 6.278 5.242 1.075 0.2361 0.0773 1.8413 +10971TIP3 OH254931 0.808 7.538 9.249 -0.0320 -0.4608 -0.5888 +10971TIP3 H154932 0.819 7.470 9.182 -1.3621 -2.3900 1.0527 +10971TIP3 H254933 0.754 7.604 9.207 1.1557 -0.4421 -2.1806 +10972TIP3 OH254934 3.792 3.516 6.868 0.0934 0.1829 0.5364 +10972TIP3 H154935 3.761 3.431 6.898 -0.5682 0.7760 1.5963 +10972TIP3 H254936 3.713 3.565 6.847 0.4929 0.2221 -1.0590 +10973TIP3 OH254937 3.171 1.754 7.214 0.4112 -0.0072 0.5472 +10973TIP3 H154938 3.225 1.818 7.168 0.2834 -0.2549 0.0536 +10973TIP3 H254939 3.133 1.701 7.145 -0.9597 0.5493 0.8516 +10974TIP3 OH254940 1.243 5.245 6.792 -0.7732 -0.0064 0.0875 +10974TIP3 H154941 1.217 5.330 6.828 0.9391 0.3495 0.5854 +10974TIP3 H254942 1.337 5.239 6.811 -0.3872 -1.0379 -1.8876 +10975TIP3 OH254943 5.446 6.896 9.148 0.1004 -0.0023 0.3626 +10975TIP3 H154944 5.458 6.820 9.205 -1.0076 -0.8943 -0.5547 +10975TIP3 H254945 5.356 6.924 9.165 -0.0238 0.1109 -0.4800 +10976TIP3 OH254946 1.414 5.826 9.546 0.3654 -0.5295 -0.0489 +10976TIP3 H154947 1.472 5.894 9.581 -1.3490 1.5228 -0.9861 +10976TIP3 H254948 1.351 5.809 9.616 0.2698 -0.5416 -0.1386 +10977TIP3 OH254949 4.315 5.161 8.661 0.0553 0.3073 -0.1324 +10977TIP3 H154950 4.287 5.151 8.570 -0.5099 0.0624 0.0638 +10977TIP3 H254951 4.298 5.076 8.701 -0.3186 0.6024 0.3588 +10978TIP3 OH254952 7.469 5.336 1.606 0.9234 0.2329 0.4088 +10978TIP3 H154953 7.500 5.284 1.532 -2.2440 -3.7011 1.4284 +10978TIP3 H254954 7.460 5.272 1.677 -2.9516 2.2399 1.9988 +10979TIP3 OH254955 6.922 3.220 0.466 -0.4930 -0.1915 -0.9362 +10979TIP3 H154956 7.008 3.259 0.483 -1.1573 0.7689 0.3359 +10979TIP3 H254957 6.919 3.143 0.524 -1.1548 0.7684 0.3396 +10980TIP3 OH254958 3.692 2.267 6.950 -0.9268 -0.1492 -0.0859 +10980TIP3 H154959 3.644 2.187 6.969 0.0483 -0.3577 1.8008 +10980TIP3 H254960 3.625 2.335 6.943 -1.5991 -0.5930 1.5473 +10981TIP3 OH254961 2.543 2.484 1.609 -0.3991 0.5701 0.0824 +10981TIP3 H154962 2.530 2.443 1.695 -0.6418 1.7638 0.6419 +10981TIP3 H254963 2.596 2.421 1.560 -0.9050 -0.4773 0.8373 +10982TIP3 OH254964 4.234 7.305 0.473 -0.2737 -0.1731 -0.1149 +10982TIP3 H154965 4.189 7.388 0.458 0.0325 0.0723 0.3070 +10982TIP3 H254966 4.269 7.312 0.562 -2.4518 -1.7738 0.9559 +10983TIP3 OH254967 3.649 3.166 9.428 -0.1565 -0.6023 -0.1129 +10983TIP3 H154968 3.555 3.166 9.447 -0.2154 3.0429 0.3092 +10983TIP3 H254969 3.690 3.147 9.513 -0.4728 -1.5999 -0.1691 +10984TIP3 OH254970 3.098 1.178 8.740 0.0472 -0.4945 -0.1096 +10984TIP3 H154971 3.131 1.138 8.820 -0.4293 -0.0081 0.3363 +10984TIP3 H254972 3.008 1.147 8.733 -0.3975 0.6616 0.3601 +10985TIP3 OH254973 6.421 3.454 7.517 -0.7561 0.0035 -1.1619 +10985TIP3 H154974 6.327 3.465 7.505 -0.8984 -0.4387 -0.5087 +10985TIP3 H254975 6.429 3.384 7.583 0.0112 0.5895 -0.6153 +10986TIP3 OH254976 7.217 5.914 0.075 -0.0712 0.2814 0.2857 +10986TIP3 H154977 7.139 5.872 0.113 0.0481 -0.5775 -0.3734 +10986TIP3 H254978 7.187 5.945 -0.011 0.8514 -2.1322 -1.0020 +10987TIP3 OH254979 6.109 3.081 2.095 -0.6086 0.4029 -0.3678 +10987TIP3 H154980 6.183 3.095 2.154 0.5040 1.1710 -1.8792 +10987TIP3 H254981 6.115 3.153 2.032 -1.7230 -0.4154 -1.4527 +10988TIP3 OH254982 4.370 7.451 0.689 -0.3176 -0.1760 0.2772 +10988TIP3 H154983 4.409 7.429 0.773 -0.8474 0.3596 0.6660 +10988TIP3 H254984 4.438 7.430 0.625 0.4620 0.3782 0.9075 +10989TIP3 OH254985 6.930 1.853 2.727 0.3441 -0.7287 0.5436 +10989TIP3 H154986 6.977 1.936 2.728 0.4662 -0.7362 -1.2168 +10989TIP3 H254987 6.848 1.871 2.773 -1.6836 1.7405 -3.4427 +10990TIP3 OH254988 1.640 2.082 1.883 -0.1706 0.3282 -0.0571 +10990TIP3 H154989 1.592 2.146 1.935 -1.7377 0.5632 -1.7024 +10990TIP3 H254990 1.705 2.134 1.835 -0.8144 0.5718 -0.6801 +10991TIP3 OH254991 1.072 4.827 8.915 0.0270 0.0186 0.6478 +10991TIP3 H154992 1.102 4.913 8.887 -0.9653 0.8972 2.1466 +10991TIP3 H254993 0.991 4.844 8.964 0.3764 -1.6387 1.9151 +10992TIP3 OH254994 3.320 1.507 1.658 -0.6973 -0.4421 -0.2522 +10992TIP3 H154995 3.357 1.428 1.699 0.2415 -0.5001 -1.1661 +10992TIP3 H254996 3.244 1.528 1.712 0.1653 -0.8333 1.1868 +10993TIP3 OH254997 6.488 3.889 0.570 -0.4942 0.3713 0.4130 +10993TIP3 H154998 6.421 3.930 0.516 -1.5575 -0.3254 1.1586 +10993TIP3 H254999 6.552 3.856 0.507 -1.8905 -0.7497 -0.4900 +10994TIP3 OH255000 1.245 4.859 1.634 0.0904 -0.5327 0.3802 +10994TIP3 H155001 1.180 4.926 1.612 0.1455 -0.1990 1.2070 +10994TIP3 H255002 1.299 4.852 1.556 -1.5085 -1.5061 -0.7041 +10995TIP3 OH255003 0.373 0.220 0.766 0.8810 -0.6523 -0.8014 +10995TIP3 H155004 0.422 0.139 0.751 3.2966 0.4489 0.5564 +10995TIP3 H255005 0.377 0.233 0.861 -0.9742 0.1978 -0.8002 +10996TIP3 OH255006 1.973 2.282 8.489 0.1495 0.6340 0.0026 +10996TIP3 H155007 2.044 2.263 8.427 0.4580 1.8055 -0.0216 +10996TIP3 H255008 1.972 2.207 8.547 0.5451 -0.0060 -0.7898 +10997TIP3 OH255009 6.418 2.659 1.479 0.5717 -0.1398 -0.4226 +10997TIP3 H155010 6.458 2.624 1.559 2.0769 3.8234 0.8075 +10997TIP3 H255011 6.338 2.702 1.509 0.8683 0.9236 -1.1121 +10998TIP3 OH255012 3.101 4.758 9.832 0.1489 -0.3334 0.5731 +10998TIP3 H155013 3.163 4.804 9.888 0.7726 -1.1277 0.5578 +10998TIP3 H255014 3.078 4.821 9.764 -1.1026 0.8628 2.0323 +10999TIP3 OH255015 5.362 0.491 1.595 -0.4493 -0.2864 -0.7207 +10999TIP3 H155016 5.392 0.471 1.683 -0.9248 -0.1943 -0.5359 +10999TIP3 H255017 5.400 0.422 1.540 1.3456 0.6525 -0.7440 +11000TIP3 OH255018 7.081 1.784 0.170 -0.3097 -0.4630 0.3984 +11000TIP3 H155019 7.081 1.694 0.202 -0.3079 -1.2529 -1.6591 +11000TIP3 H255020 7.165 1.820 0.198 -0.4764 -0.9698 1.5564 +11001TIP3 OH255021 6.160 5.156 8.100 -0.2070 -0.2097 0.7142 +11001TIP3 H155022 6.121 5.192 8.020 0.3962 -2.0796 -0.4789 +11001TIP3 H255023 6.086 5.144 8.159 -0.6441 1.3456 0.5253 +11002TIP3 OH255024 4.649 3.321 6.885 -0.1352 0.2027 0.1392 +11002TIP3 H155025 4.665 3.257 6.954 0.3348 1.3876 1.1682 +11002TIP3 H255026 4.709 3.392 6.904 -0.4549 0.8435 -1.1342 +11003TIP3 OH255027 0.535 1.036 0.867 -0.1272 -0.4689 -0.3703 +11003TIP3 H155028 0.593 0.975 0.910 -0.0517 -1.3498 -1.6687 +11003TIP3 H255029 0.449 0.994 0.869 -0.6181 0.5199 0.9341 +11004TIP3 OH255030 1.560 6.680 6.556 0.2560 -0.3252 -0.3233 +11004TIP3 H155031 1.631 6.620 6.532 -0.1111 -0.2434 -1.7252 +11004TIP3 H255032 1.511 6.634 6.624 0.6900 -1.1027 -0.5263 +11005TIP3 OH255033 6.073 1.758 8.092 -0.5258 0.7118 0.3769 +11005TIP3 H155034 6.100 1.832 8.038 -1.0677 0.7747 0.1836 +11005TIP3 H255035 6.080 1.682 8.034 1.4552 0.3586 0.9904 +11006TIP3 OH255036 2.152 2.159 0.036 -0.4437 0.2390 -0.3308 +11006TIP3 H155037 2.115 2.174 -0.051 -1.0048 0.7783 -0.0029 +11006TIP3 H255038 2.194 2.242 0.060 0.5959 -0.2163 -0.4991 +11007TIP3 OH255039 0.584 6.893 0.863 0.1188 -0.4864 0.7101 +11007TIP3 H155040 0.634 6.819 0.828 -0.0978 -0.5481 0.5247 +11007TIP3 H255041 0.599 6.890 0.957 0.8173 -0.2399 0.6060 +11008TIP3 OH255042 6.071 6.989 7.358 0.4530 0.0106 -0.2415 +11008TIP3 H155043 6.151 7.037 7.380 0.9312 -1.0090 0.3210 +11008TIP3 H255044 6.000 7.051 7.377 0.9701 0.0074 1.9578 +11009TIP3 OH255045 6.338 3.402 0.541 -0.6572 0.1319 0.1777 +11009TIP3 H155046 6.250 3.368 0.528 -0.6594 -0.3235 1.2890 +11009TIP3 H255047 6.396 3.332 0.511 -0.6579 -1.0582 2.6543 +11010TIP3 OH255048 4.424 5.893 8.251 -0.0584 -0.1847 -0.0042 +11010TIP3 H155049 4.519 5.901 8.259 0.1358 -1.6428 -0.4375 +11010TIP3 H255050 4.389 5.970 8.295 1.3655 2.0907 -2.5745 +11011TIP3 OH255051 4.675 2.388 7.349 0.3317 0.8540 -0.3698 +11011TIP3 H155052 4.709 2.388 7.260 1.0006 -1.5601 -0.2081 +11011TIP3 H255053 4.642 2.299 7.362 0.1102 1.1842 1.7333 +11012TIP3 OH255054 1.928 6.156 0.038 -0.1729 0.2960 0.2816 +11012TIP3 H155055 1.970 6.232 -0.002 1.3380 -1.2940 -1.3589 +11012TIP3 H255056 1.998 6.113 0.086 -0.8654 -0.3752 0.7117 +11013TIP3 OH255057 1.308 0.246 7.954 -0.2797 -0.3898 0.0651 +11013TIP3 H155058 1.253 0.320 7.980 -0.2674 0.5558 -2.3416 +11013TIP3 H255059 1.251 0.169 7.961 -0.8777 0.1036 0.7304 +11014TIP3 OH255060 0.205 7.402 9.531 0.6274 0.0878 0.3781 +11014TIP3 H155061 0.117 7.379 9.560 0.6172 -0.9964 -0.4374 +11014TIP3 H255062 0.203 7.497 9.521 -0.8485 -0.0225 -0.8073 +11015TIP3 OH255063 3.672 3.195 0.253 0.4598 -0.3547 0.5285 +11015TIP3 H155064 3.738 3.239 0.199 -0.5559 1.0895 0.3873 +11015TIP3 H255065 3.673 3.243 0.336 -1.1412 0.4064 0.1372 +11016TIP3 OH255066 0.749 6.440 9.450 -0.3015 -0.2487 0.3707 +11016TIP3 H155067 0.760 6.355 9.495 -0.9363 -0.3790 0.2962 +11016TIP3 H255068 0.767 6.505 9.518 1.2515 -0.4215 0.1627 +11017TIP3 OH255069 6.307 7.360 1.621 -0.1800 -0.7324 -0.1882 +11017TIP3 H155070 6.352 7.381 1.703 -0.1793 0.5985 -0.5231 +11017TIP3 H255071 6.288 7.444 1.581 -1.8823 -1.2885 -0.6563 +11018TIP3 OH255072 2.050 3.148 8.497 0.1195 -0.0224 0.0602 +11018TIP3 H155073 2.013 3.234 8.478 0.1302 0.9048 3.5673 +11018TIP3 H255074 1.983 3.086 8.467 -1.7706 1.4037 1.0965 +11019TIP3 OH255075 7.571 3.408 0.187 0.2346 0.0747 -0.8365 +11019TIP3 H155076 7.655 3.411 0.233 0.7952 -0.9596 -1.7321 +11019TIP3 H255077 7.543 3.317 0.196 -1.9313 0.8490 1.3437 +11020TIP3 OH255078 3.808 0.004 1.597 0.0409 -0.2071 -0.1890 +11020TIP3 H155079 3.792 -0.086 1.569 0.7189 -0.4999 0.3170 +11020TIP3 H255080 3.744 0.019 1.668 -1.2325 0.3144 -1.4044 +11021TIP3 OH255081 4.054 7.573 1.359 0.4980 -0.3028 0.2495 +11021TIP3 H155082 4.049 7.569 1.455 -3.7527 1.6221 0.3316 +11021TIP3 H255083 4.093 7.659 1.341 1.5683 -0.7836 0.1683 +11022TIP3 OH255084 4.950 1.579 0.485 0.1669 -0.1595 0.2187 +11022TIP3 H155085 5.021 1.599 0.425 -0.6421 -1.1262 -1.1052 +11022TIP3 H255086 4.915 1.665 0.509 0.7838 0.2584 -0.3464 +11023TIP3 OH255087 1.471 7.578 8.309 0.6817 0.0522 0.6625 +11023TIP3 H155088 1.420 7.658 8.319 1.1319 0.4737 -0.2870 +11023TIP3 H255089 1.432 7.517 8.372 -2.0510 -0.1586 -1.0647 +11024TIP3 OH255090 3.444 6.183 1.243 0.0318 -0.2232 -0.2456 +11024TIP3 H155091 3.515 6.149 1.298 0.5282 -0.4069 -0.9894 +11024TIP3 H255092 3.488 6.235 1.176 -0.6486 1.0028 0.2203 +11025TIP3 OH255093 4.362 1.376 9.394 -0.2173 0.2004 0.2275 +11025TIP3 H155094 4.381 1.293 9.438 1.1163 0.8125 0.8636 +11025TIP3 H255095 4.443 1.398 9.348 -0.9021 0.6415 -0.8121 +11026TIP3 OH255096 3.224 2.347 1.790 -0.0938 -0.1055 -0.2903 +11026TIP3 H155097 3.272 2.265 1.805 0.5057 0.5098 1.4693 +11026TIP3 H255098 3.212 2.351 1.696 0.3064 -1.9705 -0.4622 +11027TIP3 OH255099 4.533 4.265 6.998 0.0785 0.3661 -0.0618 +11027TIP3 H155100 4.443 4.254 7.027 0.6527 -0.6719 1.4527 +11027TIP3 H255101 4.559 4.179 6.965 0.7439 0.4537 0.2135 +11028TIP3 OH255102 0.978 2.920 2.329 0.4504 -0.5847 -0.3764 +11028TIP3 H155103 0.909 2.877 2.379 -1.3920 0.5106 -1.8559 +11028TIP3 H255104 1.057 2.909 2.382 -0.7992 -2.0461 1.2843 +11029TIP3 OH255105 4.679 3.060 2.777 0.0762 -0.4250 -0.0334 +11029TIP3 H155106 4.748 3.087 2.715 2.2715 0.3516 2.5519 +11029TIP3 H255107 4.622 3.137 2.785 1.6019 0.6512 1.1647 +11030TIP3 OH255108 6.798 2.579 2.876 0.0356 -0.1113 -1.3272 +11030TIP3 H155109 6.741 2.507 2.902 -0.9609 0.0783 -2.8712 +11030TIP3 H255110 6.854 2.594 2.953 -0.3722 -1.8733 -0.6282 +11031TIP3 OH255111 4.722 3.248 7.988 -0.4111 -0.3949 -0.1142 +11031TIP3 H155112 4.761 3.334 8.000 -2.4619 0.4293 1.2485 +11031TIP3 H255113 4.772 3.191 8.046 -0.8793 0.5321 1.2486 +11032TIP3 OH255114 1.162 2.585 7.855 -0.1620 -0.1931 0.1073 +11032TIP3 H155115 1.125 2.587 7.943 0.5511 -0.3600 0.4235 +11032TIP3 H255116 1.087 2.571 7.797 -0.5234 -1.0704 0.7639 +11033TIP3 OH255117 5.086 0.980 8.491 -0.4188 0.0848 0.2702 +11033TIP3 H155118 5.133 1.058 8.520 -0.9608 0.3663 0.4077 +11033TIP3 H255119 4.997 0.992 8.524 -1.1920 0.6487 -1.8530 +11034TIP3 OH255120 0.526 7.082 1.764 0.4471 0.2596 0.1741 +11034TIP3 H155121 0.486 7.157 1.808 0.2995 0.1521 0.2251 +11034TIP3 H255122 0.453 7.023 1.745 0.5568 0.1450 0.1025 +11035TIP3 OH255123 4.721 5.660 8.600 -0.0414 0.3494 0.2730 +11035TIP3 H155124 4.706 5.691 8.510 -2.8422 -0.4834 0.3747 +11035TIP3 H255125 4.728 5.565 8.591 2.2089 0.3999 0.7250 +11036TIP3 OH255126 3.246 2.681 2.100 -0.2019 -0.4232 -0.2190 +11036TIP3 H155127 3.167 2.628 2.092 -0.8995 0.6109 -0.2854 +11036TIP3 H255128 3.296 2.662 2.021 -0.4062 -1.0312 -0.2088 +11037TIP3 OH255129 1.748 3.137 1.659 0.2075 0.3515 0.0262 +11037TIP3 H155130 1.791 3.198 1.719 0.0203 -0.0743 0.6092 +11037TIP3 H255131 1.819 3.099 1.607 0.6536 -0.8494 1.4418 +11038TIP3 OH255132 4.332 5.097 1.130 -0.0931 0.9949 -0.0037 +11038TIP3 H155133 4.260 5.140 1.084 -0.5364 -0.0999 -0.3871 +11038TIP3 H255134 4.328 5.006 1.099 0.5637 0.5938 1.0489 +11039TIP3 OH255135 4.594 5.429 8.907 -0.2754 0.1108 0.0959 +11039TIP3 H155136 4.672 5.375 8.899 -0.4219 0.0699 -1.3852 +11039TIP3 H255137 4.552 5.424 8.821 -1.0909 1.3764 0.3826 +11040TIP3 OH255138 1.851 2.837 7.655 0.0416 -0.1079 0.5618 +11040TIP3 H155139 1.943 2.843 7.681 -0.2234 -2.3735 2.2862 +11040TIP3 H255140 1.828 2.745 7.669 -2.2466 0.1959 -0.7548 +11041TIP3 OH255141 0.359 5.259 0.832 -0.0928 -0.1592 -0.4050 +11041TIP3 H155142 0.425 5.276 0.900 1.7359 1.6253 -2.4654 +11041TIP3 H255143 0.407 5.215 0.762 -1.7014 -1.0629 -1.0021 +11042TIP3 OH255144 7.528 3.484 2.154 -0.0620 -0.9712 0.3878 +11042TIP3 H155145 7.608 3.473 2.103 0.0842 0.3928 0.2991 +11042TIP3 H255146 7.529 3.411 2.216 1.2184 -0.9933 0.3603 +11043TIP3 OH255147 4.702 3.533 7.519 0.4381 -0.1971 0.5747 +11043TIP3 H155148 4.706 3.629 7.515 2.1167 -0.2178 1.1596 +11043TIP3 H255149 4.669 3.507 7.433 2.6436 0.7945 -0.6426 +11044TIP3 OH255150 1.982 4.615 9.110 0.0190 -0.0572 0.6114 +11044TIP3 H155151 1.926 4.611 9.188 -1.6503 -1.3203 -0.5899 +11044TIP3 H255152 2.012 4.706 9.108 -1.6916 0.5920 1.5197 +11045TIP3 OH255153 2.758 5.792 0.824 0.3012 0.4967 0.1932 +11045TIP3 H155154 2.694 5.846 0.778 -0.5051 -0.4061 0.2420 +11045TIP3 H255155 2.711 5.713 0.849 1.1749 0.2247 1.0854 +11046TIP3 OH255156 0.156 4.718 0.896 -0.3117 -0.0759 -0.2262 +11046TIP3 H155157 0.177 4.761 0.813 -2.4542 -0.6277 -1.1237 +11046TIP3 H255158 0.214 4.642 0.899 0.6552 0.6262 -0.5964 +11047TIP3 OH255159 2.070 4.700 0.901 -0.1797 0.4290 0.2161 +11047TIP3 H155160 2.038 4.615 0.932 3.3599 -0.7977 0.9178 +11047TIP3 H255161 2.122 4.680 0.824 0.8261 1.9119 0.4574 +11048TIP3 OH255162 4.750 3.003 9.252 -0.3376 -0.1075 0.1380 +11048TIP3 H155163 4.771 3.010 9.159 -0.3113 -1.3442 0.0279 +11048TIP3 H255164 4.719 3.090 9.276 -0.0661 0.3121 -0.9575 +11049TIP3 OH255165 1.801 4.264 9.124 -0.3848 -0.4504 -0.1146 +11049TIP3 H155166 1.754 4.245 9.043 0.1199 1.4074 -0.8970 +11049TIP3 H255167 1.893 4.257 9.101 -0.1118 3.2268 -0.6693 +11050TIP3 OH255168 3.441 4.191 1.637 0.3268 0.2993 -0.3087 +11050TIP3 H155169 3.392 4.141 1.572 0.7749 0.5853 -0.8685 +11050TIP3 H255170 3.415 4.282 1.621 0.7322 0.4096 -0.3442 +11051TIP3 OH255171 3.094 1.170 9.277 0.0976 -0.2264 0.0804 +11051TIP3 H155172 3.102 1.082 9.240 -1.9506 -0.8173 0.9187 +11051TIP3 H255173 3.037 1.216 9.216 -0.2769 -0.0419 0.5687 +11052TIP3 OH255174 0.327 3.747 7.479 -0.4323 -0.3404 0.0335 +11052TIP3 H155175 0.396 3.712 7.535 0.0577 -1.1602 -1.0435 +11052TIP3 H255176 0.372 3.811 7.423 -0.1400 -2.0496 -1.8025 +11053TIP3 OH255177 5.060 5.403 0.536 -0.7878 0.0932 -0.4196 +11053TIP3 H155178 5.008 5.483 0.526 0.9540 1.2226 -0.9061 +11053TIP3 H255179 5.022 5.359 0.611 -0.8426 2.1837 0.8700 +11054TIP3 OH255180 5.886 2.212 3.443 0.3041 0.3675 0.3732 +11054TIP3 H155181 5.979 2.223 3.462 0.5970 0.2974 -0.9316 +11054TIP3 H255182 5.862 2.128 3.482 1.3826 -0.7765 -1.3117 +11055TIP3 OH255183 4.463 0.846 9.801 -0.3516 -0.6897 0.4054 +11055TIP3 H155184 4.369 0.865 9.805 0.0566 1.5341 1.2002 +11055TIP3 H255185 4.503 0.930 9.781 1.5146 -1.5003 0.5251 +11056TIP3 OH255186 3.153 1.661 8.005 0.0475 -0.1059 -0.6604 +11056TIP3 H155187 3.087 1.641 7.939 0.6606 -2.7482 -0.6136 +11056TIP3 H255188 3.234 1.670 7.955 0.1588 0.0250 -0.4576 +11057TIP3 OH255189 6.048 2.334 2.576 0.4471 0.1663 -0.0719 +11057TIP3 H155190 5.957 2.363 2.568 0.1706 -0.9394 -1.2245 +11057TIP3 H255191 6.100 2.412 2.557 -0.2625 0.7369 0.3074 +11058TIP3 OH255192 4.645 3.256 0.650 -0.0883 0.1410 -0.3046 +11058TIP3 H155193 4.549 3.257 0.654 -0.0861 1.5325 0.0748 +11058TIP3 H255194 4.666 3.296 0.565 0.1594 -0.9291 -0.7582 +11059TIP3 OH255195 0.747 2.749 0.614 0.0363 -0.6449 -0.1081 +11059TIP3 H155196 0.774 2.821 0.559 0.6368 -0.2483 0.6829 +11059TIP3 H255197 0.660 2.774 0.646 0.8326 0.4447 1.3238 +11060TIP3 OH255198 7.593 3.569 7.691 -0.2802 -0.3185 0.5802 +11060TIP3 H155199 7.581 3.477 7.713 2.3249 -0.2603 2.8330 +11060TIP3 H255200 7.588 3.572 7.596 -3.1878 -2.2506 0.5503 +11061TIP3 OH255201 2.823 4.728 9.912 -0.4817 -0.4322 0.5017 +11061TIP3 H155202 2.917 4.730 9.891 -0.7625 -0.8559 -0.8907 +11061TIP3 H255203 2.814 4.786 9.987 0.2835 3.0011 -1.8458 +11062TIP3 OH255204 4.587 5.510 6.729 -0.8752 -0.0536 0.4805 +11062TIP3 H155205 4.549 5.597 6.742 0.7672 0.8461 -0.4612 +11062TIP3 H255206 4.680 5.526 6.714 -0.3044 -2.0865 1.5074 +11063TIP3 OH255207 3.388 3.705 9.267 0.0144 -0.1538 -0.3546 +11063TIP3 H155208 3.401 3.799 9.260 1.1378 -0.3213 -0.6444 +11063TIP3 H255209 3.335 3.683 9.190 -0.7052 0.3126 -0.0008 +11064TIP3 OH255210 7.311 2.632 1.728 0.5219 -0.3030 0.2597 +11064TIP3 H155211 7.364 2.584 1.664 0.7142 0.8527 -0.4840 +11064TIP3 H255212 7.344 2.604 1.813 1.4078 -0.6133 -0.1754 +11065TIP3 OH255213 7.397 7.514 3.484 0.5209 -0.2112 0.2486 +11065TIP3 H155214 7.439 7.469 3.411 0.4298 -0.7234 0.5051 +11065TIP3 H255215 7.347 7.446 3.528 -0.6406 0.4041 -0.0879 +11066TIP3 OH255216 6.844 0.527 6.560 0.2587 -0.0136 0.1848 +11066TIP3 H155217 6.778 0.501 6.494 -2.2090 1.1644 2.0174 +11066TIP3 H255218 6.918 0.469 6.543 -0.5959 -0.3755 -3.0180 +11067TIP3 OH255219 5.123 6.770 1.928 0.5764 -0.7220 -0.0903 +11067TIP3 H155220 5.143 6.803 2.016 0.0169 1.5897 -0.7813 +11067TIP3 H255221 5.131 6.846 1.871 0.5616 -2.1001 -2.0233 +11068TIP3 OH255222 6.686 5.941 8.721 0.1240 0.0810 1.2857 +11068TIP3 H155223 6.767 5.971 8.762 -0.3167 0.5330 1.8268 +11068TIP3 H255224 6.624 5.931 8.793 -0.1753 -0.7121 0.9364 +11069TIP3 OH255225 3.588 5.419 9.420 0.5175 -0.4529 0.0246 +11069TIP3 H155226 3.669 5.369 9.429 2.0527 1.9849 0.7737 +11069TIP3 H255227 3.571 5.453 9.508 -0.3037 0.4925 -0.4796 +11070TIP3 OH255228 5.726 6.746 0.463 -0.3343 -0.3936 -0.5011 +11070TIP3 H155229 5.744 6.834 0.431 0.9413 -1.0683 -1.7761 +11070TIP3 H255230 5.632 6.744 0.477 -0.5222 0.8698 -1.4178 +11071TIP3 OH255231 4.622 1.701 7.979 -0.2824 0.2671 0.0932 +11071TIP3 H155232 4.669 1.708 7.896 0.7626 -1.5542 0.4758 +11071TIP3 H255233 4.533 1.727 7.958 -0.9066 -3.1455 -2.4919 +11072TIP3 OH255234 6.782 6.960 1.367 0.0336 -0.0173 0.8438 +11072TIP3 H155235 6.861 6.908 1.349 0.4186 1.0676 -0.9164 +11072TIP3 H255236 6.772 6.957 1.462 1.8684 -0.6667 1.0590 +11073TIP3 OH255237 6.132 4.080 0.910 -0.8741 -0.3759 -0.4174 +11073TIP3 H155238 6.055 4.025 0.902 -0.8710 -0.4152 -0.1892 +11073TIP3 H255239 6.167 4.059 0.997 -0.3365 -0.7140 -0.7072 +11074TIP3 OH255240 4.951 2.646 1.574 -0.0974 0.8379 0.0687 +11074TIP3 H155241 4.882 2.606 1.521 0.2867 0.5070 -0.1881 +11074TIP3 H255242 4.918 2.734 1.594 -1.1196 0.2817 0.9532 +11075TIP3 OH255243 5.543 2.149 7.686 -0.2265 0.3053 0.5683 +11075TIP3 H155244 5.566 2.234 7.649 1.0715 -0.5506 -0.6793 +11075TIP3 H255245 5.556 2.160 7.780 -1.3630 1.8523 0.5785 +11076TIP3 OH255246 6.782 5.262 2.232 0.2608 -0.0033 -0.4386 +11076TIP3 H155247 6.748 5.188 2.183 0.2456 0.1404 -0.6450 +11076TIP3 H255248 6.784 5.334 2.169 -1.5989 0.7123 0.2590 +11077TIP3 OH255249 2.249 7.157 2.652 0.5060 -0.4153 -0.1266 +11077TIP3 H155250 2.298 7.185 2.730 0.4982 -1.3565 0.2334 +11077TIP3 H255251 2.173 7.215 2.650 -1.3874 -2.5151 2.6236 +11078TIP3 OH255252 4.886 0.487 8.067 0.3409 0.3742 0.4513 +11078TIP3 H155253 4.866 0.484 7.974 -1.3516 1.2354 0.7580 +11078TIP3 H255254 4.914 0.577 8.083 0.7197 0.2053 0.7723 +11079TIP3 OH255255 5.500 4.669 7.609 0.0113 -0.5933 -0.7848 +11079TIP3 H155256 5.436 4.732 7.575 -0.7975 -0.1905 1.3120 +11079TIP3 H255257 5.464 4.642 7.694 0.9484 -2.9824 -1.0757 +11080TIP3 OH255258 5.998 6.781 2.755 0.1055 0.3102 -0.4232 +11080TIP3 H155259 5.966 6.766 2.666 1.6566 0.1783 -0.9827 +11080TIP3 H255260 6.093 6.769 2.749 0.1818 -0.2669 1.3727 +11081TIP3 OH255261 0.270 5.175 9.988 0.0753 0.5319 -0.4278 +11081TIP3 H155262 0.300 5.096 10.033 -1.0909 0.9438 1.1608 +11081TIP3 H255263 0.338 5.193 9.923 1.0676 -0.9649 0.1454 +11082TIP3 OH255264 5.520 6.004 9.630 0.8489 -0.0940 -0.2044 +11082TIP3 H155265 5.465 6.057 9.573 0.6983 0.8800 0.8089 +11082TIP3 H255266 5.579 6.066 9.672 0.4731 -0.6664 1.2399 +11083TIP3 OH255267 2.014 3.465 2.327 -0.0700 -0.1571 -0.6514 +11083TIP3 H155268 1.955 3.398 2.362 0.3398 -0.8093 -1.1821 +11083TIP3 H255269 1.980 3.547 2.361 -0.7684 -0.6090 -0.2388 +11084TIP3 OH255270 7.493 4.707 2.644 -0.3983 -0.3641 -0.1257 +11084TIP3 H155271 7.529 4.753 2.720 -0.3821 -0.3193 -0.1605 +11084TIP3 H255272 7.451 4.629 2.681 -1.6784 0.3948 0.1015 +11085TIP3 OH255273 0.512 7.268 2.519 0.4884 0.3096 0.0017 +11085TIP3 H155274 0.606 7.252 2.507 0.1600 -0.5250 -1.8823 +11085TIP3 H255275 0.484 7.200 2.580 1.1576 0.8146 0.9009 +11086TIP3 OH255276 0.560 5.060 2.035 0.4329 0.2371 0.1654 +11086TIP3 H155277 0.601 5.036 2.118 0.9677 0.1026 -0.1381 +11086TIP3 H255278 0.528 4.977 1.999 -0.6810 0.4103 0.6937 +11087TIP3 OH255279 7.174 5.038 2.583 -0.5080 -0.2843 -0.2701 +11087TIP3 H155280 7.231 4.981 2.532 0.1880 -0.2111 0.4102 +11087TIP3 H255281 7.198 5.127 2.555 -0.4787 -0.2637 -0.1807 +11088TIP3 OH255282 7.302 6.246 7.067 0.3879 0.0979 -0.0805 +11088TIP3 H155283 7.328 6.324 7.017 0.4984 -0.1138 -0.3548 +11088TIP3 H255284 7.212 6.229 7.040 0.4033 0.0608 -0.1083 +11089TIP3 OH255285 2.704 1.618 7.192 0.0858 0.0534 -0.1619 +11089TIP3 H155286 2.623 1.573 7.167 0.6200 -0.7064 -0.5776 +11089TIP3 H255287 2.750 1.554 7.246 1.2531 -0.2477 -1.4612 +11090TIP3 OH255288 7.060 5.989 2.867 0.5877 -0.4784 0.0866 +11090TIP3 H155289 7.085 5.908 2.911 0.1315 -0.4696 0.3731 +11090TIP3 H255290 7.131 6.050 2.886 0.0930 -0.2664 1.3936 +11091TIP3 OH255291 7.382 3.950 9.819 0.2305 -0.3052 0.4217 +11091TIP3 H155292 7.429 3.952 9.736 -0.1170 -0.0419 0.2275 +11091TIP3 H255293 7.365 3.857 9.834 -0.8405 -0.2789 -0.4614 +11092TIP3 OH255294 1.669 6.717 7.369 0.1000 -0.7764 -0.0157 +11092TIP3 H155295 1.622 6.691 7.290 1.2216 -0.3973 -0.8486 +11092TIP3 H255296 1.714 6.638 7.398 -2.0596 -1.5016 1.5819 +11093TIP3 OH255297 1.404 0.958 7.523 0.0649 0.5902 0.0152 +11093TIP3 H155298 1.458 0.889 7.484 1.7375 1.1960 1.1720 +11093TIP3 H255299 1.335 0.974 7.458 -0.6723 -2.4494 -0.0938 +11094TIP3 OH255300 2.810 4.920 7.625 -1.0005 0.3093 -0.4555 +11094TIP3 H155301 2.726 4.961 7.644 -0.8365 2.4172 -3.6169 +11094TIP3 H255302 2.789 4.847 7.567 -0.7721 -0.3104 0.2276 +11095TIP3 OH255303 3.671 5.095 1.751 0.0267 -0.4590 -0.1006 +11095TIP3 H155304 3.749 5.127 1.704 -1.8673 1.9196 -1.9023 +11095TIP3 H255305 3.658 5.160 1.821 -1.1794 0.1202 -0.8237 +11096TIP3 OH255306 6.882 6.716 7.745 -0.3370 0.2716 0.0273 +11096TIP3 H155307 6.800 6.668 7.730 0.4611 -0.9032 -0.7045 +11096TIP3 H255308 6.910 6.742 7.657 2.1744 -2.9521 -0.3024 +11097TIP3 OH255309 6.787 2.321 6.867 -0.1516 0.1208 0.4554 +11097TIP3 H155310 6.766 2.358 6.781 -0.2401 -1.1249 -0.0818 +11097TIP3 H255311 6.865 2.268 6.851 0.7733 1.1352 1.4902 +11098TIP3 OH255312 5.619 0.512 1.897 0.1017 0.2103 0.0621 +11098TIP3 H155313 5.679 0.496 1.823 -0.2200 -1.7055 0.1657 +11098TIP3 H255314 5.662 0.471 1.972 -0.5416 0.3249 0.4995 +11099TIP3 OH255315 1.374 4.355 7.674 -0.1712 0.1344 0.3450 +11099TIP3 H155316 1.453 4.348 7.622 -0.6362 0.1671 -0.3849 +11099TIP3 H255317 1.400 4.327 7.762 0.2649 -1.4552 -0.2563 +11100TIP3 OH255318 3.371 6.128 0.078 0.1794 0.3987 -0.7096 +11100TIP3 H155319 3.293 6.182 0.066 1.0566 1.6658 -0.8940 +11100TIP3 H255320 3.389 6.132 0.172 0.9119 1.4189 -0.8784 +11101TIP3 OH255321 3.728 1.227 2.502 -0.5403 -0.0071 -0.8541 +11101TIP3 H155322 3.679 1.279 2.565 0.9638 -0.0988 0.4292 +11101TIP3 H255323 3.689 1.140 2.508 0.0581 -0.1964 0.4920 +11102TIP3 OH255324 2.757 6.016 9.621 0.2704 0.0906 -0.6017 +11102TIP3 H155325 2.720 6.073 9.689 -0.3773 -0.9890 -0.0319 +11102TIP3 H255326 2.803 5.947 9.669 -0.4926 -0.8901 -1.2340 +11103TIP3 OH255327 1.359 4.973 9.663 -0.2895 0.3081 -0.5104 +11103TIP3 H155328 1.275 5.000 9.627 0.3057 3.1706 0.0078 +11103TIP3 H255329 1.403 5.055 9.686 2.3208 -1.1184 -0.0063 +11104TIP3 OH255330 0.928 5.151 1.808 0.2988 0.0194 -0.2118 +11104TIP3 H155331 0.854 5.208 1.830 1.9538 2.3705 -0.4136 +11104TIP3 H255332 1.003 5.190 1.854 1.6984 -1.4778 -1.1131 +11105TIP3 OH255333 3.226 1.450 0.717 -0.0312 -0.2047 -0.3664 +11105TIP3 H155334 3.269 1.498 0.647 -0.3238 1.3624 0.4694 +11105TIP3 H255335 3.196 1.369 0.676 0.4421 0.3359 -1.8494 +11106TIP3 OH255336 5.974 4.695 8.730 0.0666 -0.2613 -0.2847 +11106TIP3 H155337 5.929 4.671 8.812 -0.5365 0.6484 -0.3441 +11106TIP3 H255338 6.030 4.769 8.754 -0.9507 0.7321 -0.9287 +11107TIP3 OH255339 3.381 7.279 7.967 -0.0163 -1.2739 0.0325 +11107TIP3 H155340 3.439 7.347 8.001 -1.7312 1.1247 -1.5768 +11107TIP3 H255341 3.302 7.284 8.021 -0.8493 -0.7391 -1.2061 +11108TIP3 OH255342 1.414 4.406 9.407 -0.4006 0.6603 -0.4518 +11108TIP3 H155343 1.500 4.420 9.446 0.0696 1.0013 -1.5663 +11108TIP3 H255344 1.417 4.453 9.324 -1.0809 -0.6870 -1.2753 +11109TIP3 OH255345 6.087 5.094 2.248 -0.2715 -0.4520 0.0800 +11109TIP3 H155346 6.010 5.064 2.200 0.0419 -0.7458 -0.2456 +11109TIP3 H255347 6.159 5.044 2.210 -0.0792 -1.0427 1.1722 +11110TIP3 OH255348 1.715 2.922 0.374 0.0354 0.2827 0.4501 +11110TIP3 H155349 1.771 2.872 0.315 -0.3534 -2.5381 2.2713 +11110TIP3 H255350 1.631 2.927 0.327 -0.3381 -2.1001 0.7333 +11111TIP3 OH255351 3.423 0.654 1.552 -0.0145 0.2163 -0.3604 +11111TIP3 H155352 3.446 0.599 1.477 -3.8750 -1.9618 -0.2156 +11111TIP3 H255353 3.396 0.738 1.513 -1.0531 -0.5614 -1.3875 +11112TIP3 OH255354 5.265 0.158 8.757 0.0730 -0.4306 0.0653 +11112TIP3 H155355 5.182 0.178 8.713 -0.2951 0.8654 1.2697 +11112TIP3 H255356 5.244 0.164 8.850 2.1688 3.2226 0.4888 +11113TIP3 OH255357 6.961 2.387 8.715 0.1255 -0.1215 -0.0600 +11113TIP3 H155358 6.903 2.451 8.673 -0.5209 0.4583 1.6055 +11113TIP3 H255359 7.041 2.435 8.733 0.4274 -0.3880 -0.6692 +11114TIP3 OH255360 4.887 0.756 9.456 0.0877 0.0423 0.3481 +11114TIP3 H155361 4.920 0.754 9.546 0.8587 -1.2019 0.0650 +11114TIP3 H255362 4.792 0.747 9.465 0.2854 -1.8368 1.0091 +11115TIP3 OH255363 7.527 0.117 2.002 0.1861 -0.1287 -0.3417 +11115TIP3 H155364 7.461 0.168 2.049 0.3497 -0.1266 -0.1120 +11115TIP3 H255365 7.524 0.150 1.912 -0.8062 -0.7968 -0.5619 +11116TIP3 OH255366 2.106 4.030 7.625 -0.0971 0.7992 1.1404 +11116TIP3 H155367 2.022 4.051 7.585 0.6473 0.7992 -0.4765 +11116TIP3 H255368 2.154 4.113 7.625 0.2253 0.6165 1.2648 +11117TIP3 OH255369 7.037 2.270 9.748 0.0557 -0.1099 0.1900 +11117TIP3 H155370 7.005 2.180 9.751 -0.7092 0.1049 -0.8899 +11117TIP3 H255371 7.097 2.277 9.823 -0.7587 -1.1679 0.9695 +11118TIP3 OH255372 5.907 2.968 0.394 -0.0604 -0.4686 0.2219 +11118TIP3 H155373 5.894 2.945 0.486 -0.3933 -0.6267 0.1329 +11118TIP3 H255374 6.002 2.983 0.387 -0.1758 0.7563 0.8751 +11119TIP3 OH255375 2.683 3.459 7.256 0.0173 -0.1270 -0.3215 +11119TIP3 H155376 2.715 3.527 7.197 -2.4535 0.9431 -0.5497 +11119TIP3 H255377 2.640 3.507 7.327 -1.6674 -1.4027 -0.4090 +11120TIP3 OH255378 6.541 3.051 2.584 -0.5032 0.1492 -0.3004 +11120TIP3 H155379 6.612 3.071 2.644 0.0021 -0.5520 -0.6528 +11120TIP3 H255380 6.466 3.101 2.617 0.5307 2.1507 -0.8015 +11121TIP3 OH255381 4.746 0.127 9.649 0.0614 0.1125 -0.1246 +11121TIP3 H155382 4.672 0.100 9.595 -0.6294 2.0328 -0.2292 +11121TIP3 H255383 4.806 0.169 9.587 -0.0185 0.9398 0.3510 +11122TIP3 OH255384 0.154 6.301 2.550 -0.5183 0.4290 -0.0834 +11122TIP3 H155385 0.104 6.303 2.631 0.2870 1.1083 0.4165 +11122TIP3 H255386 0.226 6.241 2.567 -0.2562 0.6990 -0.2382 +11123TIP3 OH255387 7.286 0.577 3.714 -0.3731 -0.5847 -0.0740 +11123TIP3 H155388 7.241 0.496 3.738 -2.6272 -0.1366 -2.3711 +11123TIP3 H255389 7.335 0.554 3.635 1.9549 -0.5360 1.2633 +11124TIP3 OH255390 5.880 1.375 8.629 0.0610 -0.6479 -0.5213 +11124TIP3 H155391 5.818 1.365 8.702 -0.5016 -1.0396 -1.0406 +11124TIP3 H255392 5.888 1.469 8.617 -0.2831 -0.5916 -0.3131 +11125TIP3 OH255393 4.900 1.683 2.833 0.3684 0.2845 0.0120 +11125TIP3 H155394 4.856 1.640 2.760 1.8825 -0.6425 -0.3894 +11125TIP3 H255395 4.885 1.626 2.908 1.5001 -0.4493 -0.2957 +11126TIP3 OH255396 4.481 0.050 9.971 0.5391 -0.6669 -0.1777 +11126TIP3 H155397 4.543 0.122 9.975 0.4706 -0.3611 -2.9447 +11126TIP3 H255398 4.446 0.044 10.060 0.8373 2.4195 0.2554 +11127TIP3 OH255399 4.342 0.587 1.445 -0.3314 0.1780 0.4505 +11127TIP3 H155400 4.274 0.654 1.448 0.2879 0.8291 0.1907 +11127TIP3 H255401 4.405 0.614 1.511 -0.1855 -0.2782 0.5019 +11128TIP3 OH255402 5.857 2.148 0.990 -0.5234 -0.0941 -0.3219 +11128TIP3 H155403 5.802 2.207 1.043 -1.5326 -0.1753 -1.2422 +11128TIP3 H255404 5.800 2.073 0.972 -0.6240 0.4570 -2.5145 +11129TIP3 OH255405 5.911 6.469 0.952 0.2521 -0.0487 -0.4722 +11129TIP3 H155406 5.828 6.444 0.911 1.1439 -2.1840 -1.1048 +11129TIP3 H255407 5.903 6.564 0.966 -2.1899 -0.1680 -0.6847 +11130TIP3 OH255408 1.121 6.241 9.079 0.2778 -0.8019 -0.4708 +11130TIP3 H155409 1.171 6.186 9.140 1.0547 -1.0254 -1.2923 +11130TIP3 H255410 1.034 6.246 9.118 -0.0767 -3.3101 -0.7340 +11131TIP3 OH255411 6.912 1.651 9.220 -0.9471 0.0778 -0.2156 +11131TIP3 H155412 6.949 1.718 9.162 -0.4648 -0.4519 -0.5277 +11131TIP3 H255413 6.919 1.569 9.171 -0.4829 -0.3895 0.6045 +11132TIP3 OH255414 7.132 7.293 2.058 0.2374 -0.4409 -0.7626 +11132TIP3 H155415 7.088 7.210 2.045 0.4034 -0.4333 -1.3870 +11132TIP3 H255416 7.225 7.273 2.048 0.4576 -0.5726 1.1076 +11133TIP3 OH255417 5.353 4.525 8.285 0.2518 0.6175 -0.6594 +11133TIP3 H155418 5.341 4.587 8.357 0.8884 -0.1872 0.1597 +11133TIP3 H255419 5.443 4.495 8.293 0.8160 1.6096 -2.7082 +11134TIP3 OH255420 4.200 4.746 2.386 -0.4145 -0.2756 0.1666 +11134TIP3 H155421 4.185 4.801 2.309 -1.0673 -0.7405 -0.0445 +11134TIP3 H255422 4.122 4.758 2.440 -0.2497 -0.4609 0.4483 +11135TIP3 OH255423 3.857 5.088 2.377 -0.5093 -1.0034 0.6598 +11135TIP3 H155424 3.939 5.091 2.427 -0.2731 1.3997 0.2347 +11135TIP3 H255425 3.793 5.130 2.434 -0.9014 -0.7831 0.0579 +11136TIP3 OH255426 3.188 1.213 7.532 0.0198 0.4562 0.3833 +11136TIP3 H155427 3.269 1.248 7.570 -0.3269 1.3617 0.3217 +11136TIP3 H255428 3.120 1.275 7.559 -0.5204 0.1526 -0.2431 +11137TIP3 OH255429 0.694 4.983 9.491 0.2956 0.5694 0.2314 +11137TIP3 H155430 0.774 5.036 9.496 0.1623 0.8484 -0.4866 +11137TIP3 H255431 0.720 4.906 9.440 0.2528 0.3734 0.5017 +11138TIP3 OH255432 4.841 5.787 0.673 -0.1406 0.6761 0.3578 +11138TIP3 H155433 4.787 5.720 0.716 -1.1237 0.3667 -1.2477 +11138TIP3 H255434 4.930 5.769 0.702 -0.4601 -1.0113 0.3980 +11139TIP3 OH255435 2.017 1.211 7.119 -0.7748 -0.4883 -0.5430 +11139TIP3 H155436 1.957 1.156 7.068 -2.7011 2.1023 -1.2894 +11139TIP3 H255437 2.035 1.286 7.062 1.0010 0.1688 0.7685 +11140TIP3 OH255438 4.871 0.227 8.120 0.0679 0.6961 0.4700 +11140TIP3 H155439 4.921 0.220 8.201 1.7811 1.4121 -0.4677 +11140TIP3 H255440 4.860 0.321 8.107 1.5927 0.7011 -1.1142 +11141TIP3 OH255441 4.827 6.947 2.298 0.6708 -0.1464 -0.9536 +11141TIP3 H155442 4.740 6.985 2.308 0.8826 0.1279 -0.0075 +11141TIP3 H255443 4.852 6.921 2.387 1.4739 -0.4095 -1.2429 +11142TIP3 OH255444 7.291 6.933 2.802 -0.1626 0.2956 0.2659 +11142TIP3 H155445 7.202 6.968 2.795 0.4490 2.0540 0.6396 +11142TIP3 H255446 7.297 6.902 2.892 0.0066 1.4596 0.6760 +11143TIP3 OH255447 1.671 4.953 2.450 0.5239 0.1007 -0.0758 +11143TIP3 H155448 1.586 4.910 2.445 1.3497 -1.6648 0.0503 +11143TIP3 H255449 1.660 5.022 2.516 -1.6160 2.0644 -2.3143 +11144TIP3 OH255450 0.311 1.026 9.344 0.2363 0.3758 0.6780 +11144TIP3 H155451 0.344 1.110 9.312 0.8925 -0.0838 0.1287 +11144TIP3 H255452 0.387 0.984 9.384 0.0625 -0.2198 0.3901 +11145TIP3 OH255453 7.592 0.594 2.311 -0.0053 0.6145 -0.3540 +11145TIP3 H155454 7.603 0.510 2.356 0.3206 0.2324 -1.1307 +11145TIP3 H255455 7.502 0.591 2.276 0.3368 0.1558 -1.2291 +11146TIP3 OH255456 4.464 2.625 9.119 0.0597 0.5231 0.1059 +11146TIP3 H155457 4.513 2.572 9.056 -1.4317 -1.0402 0.1996 +11146TIP3 H255458 4.530 2.654 9.182 1.3081 0.7797 -1.2515 +11147TIP3 OH255459 5.202 6.971 8.717 -0.3520 0.1590 -0.1270 +11147TIP3 H155460 5.234 6.913 8.648 1.3054 1.6097 -0.6768 +11147TIP3 H255461 5.173 7.049 8.670 -0.3630 0.6720 0.7232 +11148TIP3 OH255462 2.714 7.172 8.586 0.4722 -0.6145 0.0112 +11148TIP3 H155463 2.697 7.135 8.673 -2.2980 -2.2278 -1.0693 +11148TIP3 H255464 2.660 7.119 8.527 -1.3021 3.1605 -2.1272 +11149TIP3 OH255465 4.967 1.168 7.878 0.0341 0.1091 -0.0370 +11149TIP3 H155466 4.874 1.165 7.897 0.0054 1.3944 0.1297 +11149TIP3 H255467 4.975 1.133 7.789 -0.3629 -1.7033 0.5946 +11150TIP3 OH255468 1.698 1.341 0.132 0.6260 0.3817 0.1519 +11150TIP3 H155469 1.781 1.376 0.098 0.5864 0.3742 0.0487 +11150TIP3 H255470 1.717 1.249 0.152 0.2427 -0.0320 -1.2611 +11151TIP3 OH255471 7.564 3.712 7.276 -0.2639 -0.1083 0.2186 +11151TIP3 H155472 7.582 3.669 7.193 0.7582 -0.7600 0.7659 +11151TIP3 H255473 7.503 3.783 7.253 0.8146 0.3891 -1.2389 +11152TIP3 OH255474 2.921 5.165 2.385 -0.7669 0.5991 -0.3301 +11152TIP3 H155475 3.016 5.167 2.373 -0.8754 -0.9326 -1.9421 +11152TIP3 H255476 2.908 5.195 2.475 1.3508 -0.3388 0.3823 +11153TIP3 OH255477 4.520 0.134 2.535 0.0997 0.1567 0.4440 +11153TIP3 H155478 4.447 0.179 2.493 0.5314 3.8511 3.1284 +11153TIP3 H255479 4.480 0.059 2.580 -1.4507 0.2683 -0.6727 +11154TIP3 OH255480 4.682 2.664 1.062 0.5455 -0.4146 0.8366 +11154TIP3 H155481 4.659 2.638 0.972 1.3117 -1.1405 0.8357 +11154TIP3 H255482 4.641 2.598 1.117 2.1524 -1.4568 0.8600 +11155TIP3 OH255483 6.887 7.370 9.594 0.3344 0.3100 -0.2779 +11155TIP3 H155484 6.859 7.379 9.686 1.0526 -2.5712 0.3032 +11155TIP3 H255485 6.806 7.382 9.544 0.0451 2.6316 0.6138 +11156TIP3 OH255486 1.769 4.904 8.643 0.1535 -0.3288 0.2960 +11156TIP3 H155487 1.759 4.919 8.549 -1.9634 -1.1463 0.3530 +11156TIP3 H255488 1.810 4.818 8.648 0.9540 0.0235 0.1566 +11157TIP3 OH255489 2.345 4.237 0.364 1.1543 -0.3205 0.2739 +11157TIP3 H155490 2.273 4.289 0.399 2.1323 2.3558 -1.3625 +11157TIP3 H255491 2.423 4.271 0.407 1.7917 -0.7690 -0.4966 +11158TIP3 OH255492 1.970 6.384 7.599 0.3207 0.0569 0.3706 +11158TIP3 H155493 1.984 6.300 7.556 1.2391 0.1060 0.5342 +11158TIP3 H255494 2.020 6.446 7.547 -1.2004 0.7125 -0.3648 +11159TIP3 OH255495 0.304 6.148 8.852 -0.0184 -0.1774 0.1534 +11159TIP3 H155496 0.355 6.214 8.898 0.3480 -1.7643 2.1230 +11159TIP3 H255497 0.246 6.111 8.918 -0.9965 -1.0968 -1.1502 +11160TIP3 OH255498 4.484 0.818 2.009 0.1624 0.3531 0.0167 +11160TIP3 H155499 4.534 0.771 1.942 -0.9308 0.0462 -0.6115 +11160TIP3 H255500 4.463 0.902 1.969 2.5242 1.6520 1.3177 +11161TIP3 OH255501 5.522 2.844 8.456 0.2133 -0.3664 0.5894 +11161TIP3 H155502 5.549 2.882 8.373 -0.6356 -1.5268 -0.2380 +11161TIP3 H255503 5.527 2.917 8.518 2.4262 0.1272 -0.1032 +11162TIP3 OH255504 2.509 5.399 2.157 -0.3493 0.5383 -0.2293 +11162TIP3 H155505 2.472 5.358 2.235 -0.9133 0.5585 -0.4774 +11162TIP3 H255506 2.588 5.348 2.139 0.3115 1.1281 0.8922 +11163TIP3 OH255507 4.978 0.120 2.842 -0.2346 -0.1084 -0.1279 +11163TIP3 H155508 5.039 0.087 2.908 0.2973 -0.3772 -0.7312 +11163TIP3 H255509 5.014 0.087 2.759 0.3588 2.0004 -0.7836 +11164TIP3 OH255510 3.763 4.049 8.733 -0.5744 0.1248 -0.4023 +11164TIP3 H155511 3.679 4.024 8.769 0.3334 -1.8902 0.4504 +11164TIP3 H255512 3.752 4.045 8.638 -1.5485 0.3350 -0.3011 +11165TIP3 OH255513 6.233 0.971 8.847 -0.0265 -0.3168 0.4684 +11165TIP3 H155514 6.322 0.996 8.826 -0.5711 2.0162 0.6281 +11165TIP3 H255515 6.179 1.019 8.784 -1.2379 -0.1831 1.5591 +11166TIP3 OH255516 3.031 7.009 9.387 0.2424 -0.3468 -0.1125 +11166TIP3 H155517 3.058 7.023 9.296 0.3282 0.1457 -0.0137 +11166TIP3 H255518 3.006 7.096 9.418 0.5496 -0.4564 0.4423 +11167TIP3 OH255519 3.275 0.266 9.722 -0.1402 0.6876 -0.0694 +11167TIP3 H155520 3.311 0.182 9.751 -0.3564 0.8520 0.7092 +11167TIP3 H255521 3.216 0.292 9.793 -0.7711 1.0584 -0.7297 +11168TIP3 OH255522 2.189 1.570 8.050 -0.9541 -0.0026 -0.4649 +11168TIP3 H155523 2.261 1.633 8.043 -1.0391 0.0843 -0.5661 +11168TIP3 H255524 2.144 1.593 8.131 -0.2551 -0.7077 0.1481 +11169TIP3 OH255525 2.469 3.839 0.876 0.0979 -0.2928 -0.0889 +11169TIP3 H155526 2.457 3.912 0.936 -1.5441 -1.5398 1.1786 +11169TIP3 H255527 2.435 3.872 0.792 -1.8133 0.0444 0.7572 +11170TIP3 OH255528 4.127 5.905 7.334 0.0091 0.0856 0.4035 +11170TIP3 H155529 4.058 5.931 7.273 0.4733 -0.1731 -0.2476 +11170TIP3 H255530 4.120 5.810 7.340 0.4478 0.0330 0.1546 +11171TIP3 OH255531 2.480 0.093 9.413 0.1012 0.3239 -0.7879 +11171TIP3 H155532 2.402 0.149 9.413 -0.1609 -0.0241 -1.6287 +11171TIP3 H255533 2.510 0.094 9.504 -0.7337 0.6705 -0.5048 +11172TIP3 OH255534 1.444 1.948 3.249 0.1753 -0.2373 0.5220 +11172TIP3 H155535 1.415 1.880 3.310 -1.6267 -1.1353 -1.1997 +11172TIP3 H255536 1.447 1.903 3.164 -0.0133 1.5723 -0.4836 +11173TIP3 OH255537 2.059 0.743 9.109 0.4669 0.1877 0.3027 +11173TIP3 H155538 2.127 0.700 9.056 0.1615 -0.3978 0.3753 +11173TIP3 H255539 2.057 0.833 9.077 1.4783 0.2948 0.4930 +11174TIP3 OH255540 4.902 4.982 1.404 -0.2220 -0.9202 -0.3030 +11174TIP3 H155541 4.844 5.025 1.341 -0.5188 -1.9958 -0.7860 +11174TIP3 H255542 4.955 4.922 1.351 0.7920 -0.5340 0.2375 +11175TIP3 OH255543 1.348 3.729 9.981 -0.3737 -0.0905 -0.0633 +11175TIP3 H155544 1.267 3.678 9.979 1.1881 -2.9035 1.8933 +11175TIP3 H255545 1.339 3.786 10.057 -0.7246 -0.0055 -0.1673 +11176TIP3 OH255546 0.826 1.862 9.465 -0.1903 -0.3172 -0.4122 +11176TIP3 H155547 0.768 1.803 9.417 -0.1129 -0.4238 -0.3740 +11176TIP3 H255548 0.860 1.922 9.398 -2.1507 1.2506 -0.1034 +11177TIP3 OH255549 0.988 6.440 0.649 -0.1232 -0.6338 -0.4831 +11177TIP3 H155550 0.945 6.471 0.570 -2.0145 0.7067 0.9663 +11177TIP3 H255551 1.030 6.518 0.686 0.1060 -1.0726 0.2049 +11178TIP3 OH255552 6.684 3.634 2.542 -0.0395 0.3240 0.1886 +11178TIP3 H155553 6.689 3.543 2.511 -1.8123 -0.3527 1.6432 +11178TIP3 H255554 6.746 3.638 2.614 -1.0074 -0.2315 1.0953 +11179TIP3 OH255555 4.364 6.765 9.314 0.2802 -0.2754 0.3061 +11179TIP3 H155556 4.346 6.677 9.347 1.5740 -1.4467 -1.9372 +11179TIP3 H255557 4.330 6.766 9.225 0.3982 1.4647 0.2408 +11180TIP3 OH255558 2.451 0.313 0.685 -0.0153 -0.4754 0.0872 +11180TIP3 H155559 2.472 0.404 0.708 1.3171 -0.0477 -2.4913 +11180TIP3 H255560 2.356 0.307 0.696 -0.0171 0.9328 1.2021 +11181TIP3 OH255561 1.105 3.491 8.010 0.5747 -0.0643 0.5718 +11181TIP3 H155562 1.082 3.492 8.103 -0.8194 0.1096 0.2388 +11181TIP3 H255563 1.052 3.422 7.972 0.9364 0.0473 -0.1566 +11182TIP3 OH255564 4.067 5.876 0.979 -0.2230 -0.0901 -0.3787 +11182TIP3 H155565 4.081 5.934 1.054 2.8862 0.5042 -1.2827 +11182TIP3 H255566 4.038 5.935 0.909 -0.0037 -0.1069 -0.4849 +11183TIP3 OH255567 3.094 4.853 8.918 0.3385 0.0497 0.3183 +11183TIP3 H155568 3.168 4.833 8.860 -0.4489 0.2354 -0.7905 +11183TIP3 H255569 3.019 4.861 8.859 -0.3118 1.2723 1.2479 +11184TIP3 OH255570 6.288 5.494 6.898 -0.5000 -0.8455 0.4140 +11184TIP3 H155571 6.351 5.473 6.967 -0.8806 -0.8178 0.7760 +11184TIP3 H255572 6.341 5.501 6.818 -0.1259 -1.3965 0.6066 +11185TIP3 OH255573 1.794 6.885 9.307 -0.1815 -0.5415 -0.7703 +11185TIP3 H155574 1.741 6.925 9.238 -0.1682 -0.4354 -0.7195 +11185TIP3 H255575 1.882 6.883 9.271 0.0049 0.3928 -0.3892 +11186TIP3 OH255576 0.631 7.181 7.339 -0.0898 -0.2959 -0.1482 +11186TIP3 H155577 0.539 7.164 7.320 -0.3092 -1.9112 1.9650 +11186TIP3 H255578 0.677 7.151 7.261 -1.3330 0.8036 -1.3549 +11187TIP3 OH255579 7.471 1.114 9.178 0.2833 0.2558 -0.0751 +11187TIP3 H155580 7.492 1.099 9.085 -0.3687 0.8644 -0.3320 +11187TIP3 H255581 7.528 1.054 9.225 -0.6398 -1.3568 -0.9377 +11188TIP3 OH255582 6.581 1.386 9.760 -0.2691 -0.3630 -0.1473 +11188TIP3 H155583 6.542 1.473 9.772 -1.5997 -0.6857 -1.7356 +11188TIP3 H255584 6.529 1.329 9.817 -0.2265 -0.3299 -0.0745 +11189TIP3 OH255585 5.843 6.316 7.738 0.1516 0.0150 -0.2777 +11189TIP3 H155586 5.765 6.317 7.683 0.5071 -1.8073 -0.8665 +11189TIP3 H255587 5.824 6.252 7.806 0.8383 0.1298 0.0338 +11190TIP3 OH255588 3.958 2.001 7.981 -0.1324 -0.0157 -0.6896 +11190TIP3 H155589 4.011 2.064 7.933 -1.6888 0.8404 -1.3808 +11190TIP3 H255590 3.967 2.027 8.073 0.1502 0.5046 -0.8594 +11191TIP3 OH255591 4.710 0.844 0.990 -0.2940 0.0733 0.3832 +11191TIP3 H155592 4.791 0.883 0.956 -1.0146 1.9600 0.7015 +11191TIP3 H255593 4.735 0.755 1.015 0.8809 -0.5290 -2.5673 +11192TIP3 OH255594 7.588 1.950 1.388 0.0408 -0.6115 0.0058 +11192TIP3 H155595 7.533 1.873 1.402 0.0943 -0.7928 -0.7213 +11192TIP3 H255596 7.641 1.927 1.311 -0.2040 0.2902 -0.4463 +11193TIP3 OH255597 7.070 3.717 9.555 -0.6290 0.0781 -0.4323 +11193TIP3 H155598 6.975 3.730 9.558 -0.8140 -1.1947 -0.1936 +11193TIP3 H255599 7.086 3.678 9.469 -0.5679 -1.3672 0.2071 +11194TIP3 OH255600 2.449 2.114 8.387 0.3310 0.0607 -0.1578 +11194TIP3 H155601 2.389 2.146 8.454 -0.1587 0.2381 -0.6680 +11194TIP3 H255602 2.490 2.037 8.426 0.1021 0.1973 0.3656 +11195TIP3 OH255603 7.568 7.193 0.373 0.2595 0.2640 -0.2131 +11195TIP3 H155604 7.490 7.248 0.361 0.1892 0.1802 -0.1378 +11195TIP3 H255605 7.600 7.177 0.284 -0.6993 -1.0033 -0.3444 +11196TIP3 OH255606 7.378 3.981 1.438 -0.7493 -0.0780 0.3915 +11196TIP3 H155607 7.310 4.047 1.425 -0.9250 -0.0305 1.4135 +11196TIP3 H255608 7.446 4.025 1.488 -0.1669 -0.2548 -0.2331 +11197TIP3 OH255609 6.618 6.023 2.628 -0.3577 0.3315 -0.3397 +11197TIP3 H155610 6.678 6.063 2.691 -0.6764 -0.2699 0.3612 +11197TIP3 H255611 6.573 5.955 2.677 -0.8046 0.0169 -1.1559 +11198TIP3 OH255612 2.486 4.540 0.633 -0.4905 0.9898 0.0676 +11198TIP3 H155613 2.498 4.550 0.539 0.9351 2.4900 0.3560 +11198TIP3 H255614 2.449 4.453 0.644 -0.0836 0.5389 -1.8358 +11199TIP3 OH255615 2.716 6.453 8.365 -0.0533 0.7621 -0.9166 +11199TIP3 H155616 2.753 6.495 8.287 0.5660 -1.2648 -1.7746 +11199TIP3 H255617 2.777 6.383 8.386 0.7301 2.2159 2.4688 +11200TIP3 OH255618 4.817 5.014 9.436 0.2780 0.4701 0.0003 +11200TIP3 H155619 4.727 5.024 9.406 -0.6447 -0.4794 2.2041 +11200TIP3 H255620 4.816 5.044 9.527 1.5315 -1.9375 0.9126 +11201TIP3 OH255621 0.830 0.400 6.784 -0.0481 -1.1629 0.5533 +11201TIP3 H155622 0.853 0.461 6.854 -0.0294 -0.9909 0.3951 +11201TIP3 H255623 0.853 0.445 6.703 -0.4020 -1.2185 0.4184 +11202TIP3 OH255624 2.023 4.312 9.542 0.5785 0.2499 -0.0038 +11202TIP3 H155625 1.948 4.343 9.591 0.6068 -1.7777 1.4597 +11202TIP3 H255626 2.046 4.228 9.582 1.5580 -0.8266 -2.5347 +11203TIP3 OH255627 5.953 3.672 9.876 0.1054 -0.3319 0.2943 +11203TIP3 H155628 5.876 3.620 9.851 -1.1029 1.1658 0.7241 +11203TIP3 H255629 5.942 3.755 9.828 2.4059 -0.6987 -1.0262 +11204TIP3 OH255630 4.358 1.388 1.645 0.4978 -0.1364 0.0614 +11204TIP3 H155631 4.389 1.470 1.606 -1.4210 -0.4796 -2.3909 +11204TIP3 H255632 4.279 1.413 1.692 0.6597 -0.3931 0.4815 +11205TIP3 OH255633 6.916 5.712 1.565 0.5781 -0.1200 -0.5334 +11205TIP3 H155634 7.003 5.750 1.574 1.0144 -0.9042 -1.2664 +11205TIP3 H255635 6.882 5.748 1.483 0.5036 -0.3701 -0.6141 +11206TIP3 OH255636 5.419 3.839 3.400 -0.2579 0.0206 0.0286 +11206TIP3 H155637 5.490 3.840 3.464 1.5497 -0.4042 -1.8507 +11206TIP3 H255638 5.440 3.765 3.342 0.4018 2.5233 -3.2776 +11207TIP3 OH255639 5.185 1.530 2.902 0.3501 0.0127 -0.3156 +11207TIP3 H155640 5.100 1.493 2.926 0.9359 -1.7067 -0.7860 +11207TIP3 H255641 5.174 1.559 2.812 0.7934 -2.0681 -1.0905 +11208TIP3 OH255642 2.330 6.785 3.097 -0.0724 0.2969 0.2507 +11208TIP3 H155643 2.283 6.816 3.019 -1.2019 -2.6112 -0.3865 +11208TIP3 H255644 2.261 6.753 3.155 0.9460 -2.3857 0.1180 +11209TIP3 OH255645 0.684 7.305 9.738 -0.2588 0.1093 -0.0368 +11209TIP3 H155646 0.768 7.346 9.715 -0.2119 -0.0728 -0.1966 +11209TIP3 H255647 0.618 7.367 9.708 -0.1705 0.6575 0.8801 +11210TIP3 OH255648 3.255 5.077 2.592 0.5675 0.2413 -0.7189 +11210TIP3 H155649 3.325 5.065 2.656 -0.3499 0.9854 0.4590 +11210TIP3 H255650 3.177 5.040 2.634 0.2298 -0.5762 -2.0102 +11211TIP3 OH255651 4.113 6.676 1.876 0.0428 0.3162 0.3984 +11211TIP3 H155652 4.090 6.587 1.899 0.1629 0.1010 -0.2927 +11211TIP3 H255653 4.033 6.714 1.841 0.1659 0.2620 0.0539 +11212TIP3 OH255654 4.749 2.126 8.670 -0.2803 -0.1057 0.7308 +11212TIP3 H155655 4.661 2.094 8.649 0.3516 -0.9538 -0.8192 +11212TIP3 H255656 4.751 2.215 8.635 -0.9901 0.4960 2.1481 +11213TIP3 OH255657 5.260 3.361 1.125 0.3959 -0.3344 0.2455 +11213TIP3 H155658 5.216 3.319 1.051 1.5571 1.5315 -1.6465 +11213TIP3 H255659 5.287 3.289 1.182 -2.1970 -1.7131 -0.1471 +11214TIP3 OH255660 6.265 1.406 1.491 0.3023 0.4262 0.1983 +11214TIP3 H155661 6.347 1.358 1.485 -0.9893 -2.0900 0.9943 +11214TIP3 H255662 6.275 1.463 1.567 1.0739 -0.3656 0.7006 +11215TIP3 OH255663 3.120 0.479 0.869 -0.2106 -0.3468 -0.1599 +11215TIP3 H155664 3.088 0.454 0.782 0.0421 -0.1649 -0.3073 +11215TIP3 H255665 3.097 0.405 0.925 -0.8522 -0.2407 -0.2674 +11216TIP3 OH255666 3.546 6.371 7.116 -0.3486 0.1594 -0.4675 +11216TIP3 H155667 3.593 6.446 7.153 -1.5613 0.6750 0.1075 +11216TIP3 H255668 3.542 6.390 7.023 1.6217 -0.5103 -0.7347 +11217TIP3 OH255669 0.907 3.365 3.266 -0.1046 0.4913 0.0567 +11217TIP3 H155670 0.982 3.408 3.307 1.5216 -1.7943 -0.3318 +11217TIP3 H255671 0.861 3.323 3.339 2.1171 -2.5724 -0.1130 +11218TIP3 OH255672 3.223 7.345 1.274 0.5810 0.0147 -0.4092 +11218TIP3 H155673 3.169 7.266 1.282 0.1141 0.4742 1.5623 +11218TIP3 H255674 3.297 7.318 1.220 1.5572 -2.4468 1.9254 +11219TIP3 OH255675 3.018 5.110 7.995 0.1820 0.0182 0.7577 +11219TIP3 H155676 3.007 5.074 7.906 1.3012 0.0817 0.5753 +11219TIP3 H255677 2.972 5.048 8.052 0.7240 -0.8450 0.2802 +11220TIP3 OH255678 3.954 3.540 9.796 0.2108 0.0279 0.0082 +11220TIP3 H155679 3.921 3.558 9.884 2.5442 1.3387 0.7084 +11220TIP3 H255680 4.012 3.465 9.806 0.9683 0.5628 -0.2573 +11221TIP3 OH255681 1.370 4.962 1.847 0.1861 -0.2551 -0.0032 +11221TIP3 H155682 1.303 4.985 1.911 -1.2702 4.0518 -2.5788 +11221TIP3 H255683 1.321 4.929 1.771 1.2044 0.2375 -0.9126 +11222TIP3 OH255684 1.800 6.619 7.612 0.3464 -0.4507 0.5243 +11222TIP3 H155685 1.779 6.609 7.705 0.7119 -0.2288 0.6317 +11222TIP3 H255686 1.839 6.535 7.587 -1.4132 -1.1859 0.1107 +11223TIP3 OH255687 7.098 3.050 6.469 -0.0874 0.4267 -0.1641 +11223TIP3 H155688 7.181 3.029 6.426 -0.0696 2.5676 -1.3455 +11223TIP3 H255689 7.124 3.090 6.553 0.0739 0.7069 -0.3457 +11224TIP3 OH255690 1.350 2.190 9.619 -0.3416 -0.3521 0.0686 +11224TIP3 H155691 1.396 2.215 9.540 -0.5145 -1.9694 -0.5806 +11224TIP3 H255692 1.316 2.273 9.655 1.4736 0.6406 -0.4112 +11225TIP3 OH255693 5.966 4.641 9.364 -0.3262 -0.0684 0.3034 +11225TIP3 H155694 5.996 4.725 9.398 -0.9382 0.4769 -0.4653 +11225TIP3 H255695 5.964 4.584 9.440 1.1343 0.3023 0.6520 +11226TIP3 OH255696 6.679 0.443 3.330 -0.4423 -0.0381 -0.4041 +11226TIP3 H155697 6.629 0.494 3.266 -1.9652 0.4202 1.0562 +11226TIP3 H255698 6.649 0.353 3.319 -1.6504 0.2303 0.4444 +11227TIP3 OH255699 4.482 5.300 0.800 0.5326 -0.3499 -0.2786 +11227TIP3 H155700 4.461 5.376 0.855 -0.4505 -0.2915 -0.7148 +11227TIP3 H255701 4.437 5.317 0.717 1.7375 -0.5924 -1.0003 +11228TIP3 OH255702 6.895 6.325 3.041 0.1853 0.4399 0.5461 +11228TIP3 H155703 6.850 6.343 3.124 1.2236 -1.1086 1.4897 +11228TIP3 H255704 6.961 6.260 3.063 -0.6996 -1.3922 -1.8313 +11229TIP3 OH255705 2.900 1.560 7.810 0.1178 0.0842 0.3795 +11229TIP3 H155706 2.867 1.471 7.818 -1.1970 0.4079 -1.0117 +11229TIP3 H255707 2.865 1.591 7.726 0.6312 1.8707 0.7890 +11230TIP3 OH255708 6.336 6.912 1.787 0.1647 0.1077 -0.2168 +11230TIP3 H155709 6.365 6.947 1.871 -1.0576 -0.6189 0.5497 +11230TIP3 H255710 6.407 6.931 1.726 -0.0338 3.0876 0.3391 +11231TIP3 OH255711 5.833 6.775 3.190 0.1133 0.0266 0.0112 +11231TIP3 H155712 5.901 6.772 3.257 -0.9456 0.0178 1.1326 +11231TIP3 H255713 5.803 6.684 3.183 -1.7897 0.4392 1.7363 +11232TIP3 OH255714 6.480 5.910 8.911 0.4286 0.0298 -0.0753 +11232TIP3 H155715 6.427 5.922 8.990 -0.0016 1.4825 -0.5494 +11232TIP3 H255716 6.424 5.862 8.851 0.3760 -0.1479 0.1112 +11233TIP3 OH255717 4.204 6.642 8.409 -0.3678 -0.0168 -0.5017 +11233TIP3 H155718 4.158 6.721 8.381 -2.1536 -0.3509 1.3010 +11233TIP3 H255719 4.243 6.665 8.493 0.3269 -0.6346 -0.6420 +11234TIP3 OH255720 1.862 7.493 1.979 0.4550 0.6714 0.1193 +11234TIP3 H155721 1.937 7.528 1.931 0.3388 -0.0778 -0.6126 +11234TIP3 H255722 1.801 7.464 1.912 0.2590 -0.3263 0.7061 +11235TIP3 OH255723 7.318 2.330 0.503 0.4987 0.6345 0.3071 +11235TIP3 H155724 7.253 2.321 0.572 -0.4990 -0.2205 -0.7125 +11235TIP3 H255725 7.319 2.423 0.483 0.7971 0.8928 1.4483 +11236TIP3 OH255726 6.988 3.269 2.016 0.0035 0.2255 0.1713 +11236TIP3 H155727 6.997 3.362 1.993 -0.0364 -0.1472 -1.4857 +11236TIP3 H255728 7.051 3.256 2.086 -0.3207 1.6112 0.7586 +11237TIP3 OH255729 0.900 3.692 1.470 0.5004 0.1863 -0.6039 +11237TIP3 H155730 0.840 3.656 1.535 1.8649 -1.3035 -0.1049 +11237TIP3 H255731 0.899 3.630 1.398 0.1306 1.0641 -1.3748 +11238TIP3 OH255732 3.715 5.772 8.283 0.4798 -0.5845 1.0103 +11238TIP3 H155733 3.780 5.709 8.252 -0.5599 -0.9154 -0.6150 +11238TIP3 H255734 3.696 5.828 8.207 0.5746 1.0255 2.1054 +11239TIP3 OH255735 5.433 4.394 0.546 0.5867 0.4473 -0.4286 +11239TIP3 H155736 5.518 4.401 0.589 -0.5435 1.3124 1.8238 +11239TIP3 H255737 5.419 4.299 0.537 1.4846 0.2879 -0.2267 +11240TIP3 OH255738 4.928 6.938 0.931 -0.4941 -0.0202 -0.4934 +11240TIP3 H155739 4.917 6.846 0.906 -1.3888 -0.7723 2.2506 +11240TIP3 H255740 4.840 6.968 0.954 0.1962 0.3398 2.0353 +11241TIP3 OH255741 2.231 4.163 1.806 0.0420 0.2768 -0.1343 +11241TIP3 H155742 2.265 4.092 1.860 -0.2678 0.3302 0.1290 +11241TIP3 H255743 2.274 4.242 1.839 0.5532 0.1900 -0.5686 +11242TIP3 OH255744 1.231 5.677 2.440 -0.1539 -0.5565 0.4237 +11242TIP3 H155745 1.154 5.620 2.440 1.3082 -2.6544 0.7116 +11242TIP3 H255746 1.223 5.730 2.361 -0.9846 -2.0659 -0.5398 +11243TIP3 OH255747 6.449 0.800 8.199 0.7298 -0.4403 -0.8696 +11243TIP3 H155748 6.520 0.795 8.262 -0.4808 2.8540 0.9765 +11243TIP3 H255749 6.479 0.861 8.132 -0.1897 0.7868 -0.2050 +11244TIP3 OH255750 3.683 2.007 1.331 -0.2657 -0.0881 -0.4050 +11244TIP3 H155751 3.727 1.936 1.379 -1.0623 0.8680 1.8579 +11244TIP3 H255752 3.590 1.992 1.346 -0.4344 1.7033 0.5856 +11245TIP3 OH255753 0.513 6.124 0.962 0.1764 0.1650 0.0820 +11245TIP3 H155754 0.555 6.166 0.887 0.2629 -0.1702 -0.0611 +11245TIP3 H255755 0.426 6.163 0.967 0.8664 1.6887 1.0504 +11246TIP3 OH255756 3.374 4.276 9.099 -0.4631 0.7769 -0.4476 +11246TIP3 H155757 3.308 4.296 9.033 1.1831 1.9993 -1.8136 +11246TIP3 H255758 3.419 4.199 9.064 2.0052 2.8154 -2.1468 +11247TIP3 OH255759 3.292 5.533 1.634 -0.1330 0.3057 0.0190 +11247TIP3 H155760 3.302 5.477 1.711 -1.9367 1.5584 1.2389 +11247TIP3 H255761 3.345 5.611 1.655 1.5250 -0.4379 -1.2138 +11248TIP3 OH255762 7.443 6.982 8.114 -0.4166 0.2960 0.9454 +11248TIP3 H155763 7.491 7.053 8.156 0.5459 -0.0319 0.4336 +11248TIP3 H255764 7.499 6.906 8.124 0.0126 0.2629 -1.1681 +11249TIP3 OH255765 5.684 2.571 8.826 -0.0602 -0.2162 -0.5587 +11249TIP3 H155766 5.686 2.481 8.860 -0.5693 0.0423 0.1914 +11249TIP3 H255767 5.741 2.569 8.750 -0.8569 -1.4269 -1.1557 +11250TIP3 OH255768 0.406 4.415 1.444 0.2907 -0.3860 0.3022 +11250TIP3 H155769 0.448 4.433 1.529 0.4417 -0.7792 0.3116 +11250TIP3 H255770 0.388 4.502 1.408 0.5741 -0.2139 0.5660 +11251TIP3 OH255771 4.158 3.755 9.437 0.3396 0.3587 0.3115 +11251TIP3 H155772 4.185 3.677 9.486 -1.5150 -0.5400 -0.0357 +11251TIP3 H255773 4.141 3.723 9.349 -0.0104 1.2350 0.0567 +11252TIP3 OH255774 1.417 5.246 7.531 0.1162 0.2300 0.5793 +11252TIP3 H155775 1.353 5.283 7.470 -0.3026 0.5327 1.1928 +11252TIP3 H255776 1.497 5.295 7.513 -0.3924 1.3640 1.2788 +11253TIP3 OH255777 6.979 3.562 7.340 0.7924 -0.4617 -0.1945 +11253TIP3 H155778 7.055 3.505 7.331 1.3227 -0.0094 1.1477 +11253TIP3 H255779 7.009 3.647 7.307 1.1079 -0.1184 0.9159 +11254TIP3 OH255780 5.216 5.147 1.324 -0.4785 -0.1585 0.8777 +11254TIP3 H155781 5.152 5.158 1.395 -1.0195 0.6389 0.2821 +11254TIP3 H255782 5.301 5.152 1.368 -0.8097 -0.1295 1.5318 +11255TIP3 OH255783 5.021 7.559 9.385 -0.0463 -0.0749 0.3014 +11255TIP3 H155784 4.931 7.559 9.352 -0.4367 -0.3918 1.3521 +11255TIP3 H255785 5.028 7.637 9.439 0.8404 0.8814 -1.1061 +11256TIP3 OH255786 6.713 6.519 9.108 -0.3138 0.7260 0.3204 +11256TIP3 H155787 6.772 6.522 9.033 -0.5383 2.3808 0.1889 +11256TIP3 H255788 6.685 6.427 9.112 2.5222 -0.2199 0.6221 +11257TIP3 OH255789 0.241 6.390 9.679 0.1101 -0.1711 0.6544 +11257TIP3 H155790 0.240 6.312 9.623 -0.1626 -0.2471 0.7645 +11257TIP3 H255791 0.152 6.425 9.674 0.1911 0.0444 0.7289 +11258TIP3 OH255792 0.379 4.422 7.792 -0.2265 -1.2878 -0.1202 +11258TIP3 H155793 0.334 4.437 7.876 1.1941 -0.9799 0.6207 +11258TIP3 H255794 0.309 4.420 7.727 -1.3426 -1.2967 1.0484 +11259TIP3 OH255795 7.288 2.378 8.002 0.0359 0.6748 0.4165 +11259TIP3 H155796 7.295 2.389 8.097 0.7978 1.7645 0.2518 +11259TIP3 H255797 7.252 2.461 7.970 -2.9949 -0.6640 -0.0125 +11260TIP3 OH255798 5.613 3.353 9.783 -0.1708 0.8416 -0.0284 +11260TIP3 H155799 5.615 3.376 9.876 -1.3569 2.0337 -0.2793 +11260TIP3 H255800 5.613 3.257 9.783 0.1161 0.8221 1.1846 +11261TIP3 OH255801 3.508 5.419 0.828 -0.1144 -0.0176 -0.2516 +11261TIP3 H155802 3.588 5.369 0.844 -0.5327 -0.1566 1.5654 +11261TIP3 H255803 3.469 5.431 0.914 -0.9129 1.9936 -0.8415 +11262TIP3 OH255804 5.641 3.967 7.698 -0.0102 0.2881 0.4843 +11262TIP3 H155805 5.672 3.886 7.659 -1.0891 -0.3334 0.8537 +11262TIP3 H255806 5.720 4.010 7.731 0.4564 -1.5050 1.9317 +11263TIP3 OH255807 3.793 2.942 1.585 0.1379 0.7394 -0.0869 +11263TIP3 H155808 3.702 2.929 1.557 0.0575 0.5373 0.2652 +11263TIP3 H255809 3.842 2.946 1.503 -0.1535 0.5904 -0.2735 +11264TIP3 OH255810 0.650 5.837 7.712 0.2718 -0.0338 0.3420 +11264TIP3 H155811 0.702 5.898 7.764 -0.7459 -1.3270 3.0843 +11264TIP3 H255812 0.701 5.756 7.713 -0.4000 -0.4643 0.5304 +11265TIP3 OH255813 4.620 0.391 8.745 0.2130 -0.1268 0.1322 +11265TIP3 H155814 4.687 0.330 8.714 0.4965 -0.6178 1.6494 +11265TIP3 H255815 4.589 0.435 8.665 -0.3929 -2.6076 -1.1148 +11266TIP3 OH255816 0.095 2.246 2.056 0.3020 -0.3328 0.6843 +11266TIP3 H155817 0.133 2.290 1.980 -3.0941 1.7627 -0.0408 +11266TIP3 H255818 0.048 2.171 2.019 -0.2387 -0.0967 0.8890 +11267TIP3 OH255819 6.363 3.150 9.905 -0.0316 0.2760 -0.0518 +11267TIP3 H155820 6.453 3.141 9.936 0.1708 0.7506 -0.4878 +11267TIP3 H255821 6.337 3.238 9.933 -0.5400 -0.0416 0.5095 +11268TIP3 OH255822 0.574 2.371 9.175 0.6447 -0.2968 0.3024 +11268TIP3 H155823 0.586 2.316 9.252 0.1744 1.2447 1.5141 +11268TIP3 H255824 0.528 2.315 9.112 -0.0845 -1.1838 1.5947 +11269TIP3 OH255825 5.370 2.820 1.321 -0.2375 -0.0306 0.1021 +11269TIP3 H155826 5.348 2.785 1.235 1.0739 -1.7970 0.4339 +11269TIP3 H255827 5.463 2.803 1.332 -0.0418 1.5261 1.2828 +11270TIP3 OH255828 4.465 6.279 3.523 0.3211 0.5029 -0.3436 +11270TIP3 H155829 4.438 6.362 3.562 0.3002 1.1191 -1.6253 +11270TIP3 H255830 4.559 6.289 3.506 0.9777 -0.7925 2.0097 +11271TIP3 OH255831 3.103 3.972 1.350 0.3579 0.1593 0.0933 +11271TIP3 H155832 3.134 3.883 1.340 1.9242 0.5848 0.9189 +11271TIP3 H255833 3.010 3.968 1.326 0.9672 -1.1773 -2.3188 +11272TIP3 OH255834 7.487 6.546 2.123 -0.2255 0.5406 0.8824 +11272TIP3 H155835 7.539 6.568 2.201 -0.5579 -0.7253 1.4840 +11272TIP3 H255836 7.405 6.510 2.158 0.5250 -2.2569 0.0065 +11273TIP3 OH255837 0.234 4.416 0.337 -0.9831 -0.4728 -0.3468 +11273TIP3 H155838 0.243 4.397 0.243 -0.4036 0.9570 -0.6177 +11273TIP3 H255839 0.181 4.345 0.371 2.1653 -3.3260 -0.9196 +11274TIP3 OH255840 4.689 2.779 2.160 -1.2144 0.7021 0.0541 +11274TIP3 H155841 4.714 2.851 2.103 -0.1878 0.8904 0.7248 +11274TIP3 H255842 4.764 2.766 2.218 -1.6892 -0.3864 0.4644 +11275TIP3 OH255843 1.073 1.073 0.240 -0.0690 -0.1717 0.2542 +11275TIP3 H155844 1.005 1.139 0.249 -1.0191 -1.2056 1.0376 +11275TIP3 H255845 1.081 1.035 0.328 0.4268 -1.0901 -0.1709 +11276TIP3 OH255846 0.683 5.381 0.751 0.4683 0.0990 -0.0269 +11276TIP3 H155847 0.707 5.413 0.838 -2.1990 1.3124 0.3670 +11276TIP3 H255848 0.661 5.289 0.764 2.0048 -0.2756 0.1259 +11277TIP3 OH255849 3.619 6.394 8.939 0.9237 -0.6414 -0.1598 +11277TIP3 H155850 3.637 6.300 8.937 1.3471 -0.5673 0.1426 +11277TIP3 H255851 3.646 6.426 8.853 0.8317 -0.7858 -0.2415 +11278TIP3 OH255852 0.270 2.991 2.514 -0.6018 0.2384 0.2758 +11278TIP3 H155853 0.288 3.069 2.461 1.3585 -1.9157 -2.5953 +11278TIP3 H255854 0.344 2.986 2.575 -0.2494 0.1771 -0.1480 +11279TIP3 OH255855 5.010 6.784 9.750 0.0966 -0.0061 -0.3700 +11279TIP3 H155856 4.971 6.789 9.663 -0.9491 0.8456 0.1300 +11279TIP3 H255857 5.061 6.865 9.758 1.4736 -0.7960 -0.7596 +11280TIP3 OH255858 7.095 7.544 1.435 -0.4576 -0.0667 -0.2204 +11280TIP3 H155859 7.085 7.605 1.363 0.7025 -0.4713 -0.7606 +11280TIP3 H255860 7.105 7.458 1.393 -0.3634 -0.3880 0.4386 +11281TIP3 OH255861 2.089 4.831 1.142 -0.2699 -0.4109 -0.6696 +11281TIP3 H155862 2.143 4.782 1.203 1.6729 2.3130 -0.0357 +11281TIP3 H255863 2.094 4.781 1.060 2.8893 -0.5320 -0.5239 +11282TIP3 OH255864 6.883 3.330 8.885 0.2172 0.4330 0.3204 +11282TIP3 H155865 6.942 3.406 8.886 0.6460 0.1164 -0.3609 +11282TIP3 H255866 6.908 3.281 8.807 -0.1507 -0.3414 0.6791 +11283TIP3 OH255867 4.588 1.244 1.017 0.1184 -0.4086 0.5755 +11283TIP3 H155868 4.613 1.167 1.069 -0.4069 -1.8708 -1.2478 +11283TIP3 H255869 4.492 1.243 1.018 0.1062 -0.3600 -0.2870 +11284TIP3 OH255870 6.302 3.147 2.317 0.3028 -0.2450 -0.2303 +11284TIP3 H155871 6.309 3.099 2.399 0.2690 1.7898 1.0191 +11284TIP3 H255872 6.392 3.169 2.294 0.3151 -0.8398 -0.7766 +11285TIP3 OH255873 1.879 2.999 1.102 -0.7800 -0.0276 0.0589 +11285TIP3 H155874 1.819 3.025 1.032 -1.6689 0.6044 1.0273 +11285TIP3 H255875 1.947 3.067 1.102 -1.0165 0.2082 0.1040 +11286TIP3 OH255876 7.552 1.909 9.671 -0.1442 0.5561 -0.6012 +11286TIP3 H155877 7.461 1.939 9.674 -0.4641 -0.3580 -0.6884 +11286TIP3 H255878 7.573 1.888 9.762 -0.7061 -1.1190 -0.8137 +11287TIP3 OH255879 4.413 1.520 2.315 -0.8968 -0.5782 0.1298 +11287TIP3 H155880 4.353 1.447 2.330 0.4133 -2.0259 -1.2325 +11287TIP3 H255881 4.467 1.491 2.241 -1.6764 2.6486 -1.8979 +11288TIP3 OH255882 6.111 3.306 0.391 0.2322 -0.1213 0.1646 +11288TIP3 H155883 6.043 3.332 0.454 0.2520 0.2144 0.0513 +11288TIP3 H255884 6.069 3.242 0.335 -0.0270 0.1743 0.0218 +11289TIP3 OH255885 5.309 3.479 0.313 0.5139 -0.8773 0.1287 +11289TIP3 H155886 5.236 3.516 0.263 0.6926 -1.0939 -0.2949 +11289TIP3 H255887 5.377 3.465 0.248 1.3943 0.4890 0.7189 +11290TIP3 OH255888 4.868 0.428 1.547 -0.0649 -0.3106 0.0326 +11290TIP3 H155889 4.823 0.372 1.611 -0.5250 1.0268 0.9110 +11290TIP3 H255890 4.949 0.454 1.592 -0.1131 0.1644 -0.1520 +11291TIP3 OH255891 2.337 6.674 0.048 -0.3403 -0.1581 0.1819 +11291TIP3 H155892 2.260 6.640 0.003 -0.8480 1.7557 -0.4771 +11291TIP3 H255893 2.411 6.646 -0.007 -0.7562 -0.0457 -0.4477 +11292TIP3 OH255894 1.427 4.500 9.143 0.1855 -0.1481 -0.1206 +11292TIP3 H155895 1.467 4.423 9.101 -0.4375 -0.1218 -0.7732 +11292TIP3 H255896 1.353 4.523 9.087 -0.1840 0.3813 0.5628 +11293TIP3 OH255897 5.241 2.307 7.465 0.0766 0.1850 0.3173 +11293TIP3 H155898 5.230 2.376 7.531 -0.6602 -0.0169 0.4190 +11293TIP3 H255899 5.333 2.314 7.438 0.0493 1.1190 0.4196 +11294TIP3 OH255900 7.215 5.793 9.100 0.1857 0.0406 -0.3069 +11294TIP3 H155901 7.277 5.829 9.037 -0.6206 0.1152 -1.0887 +11294TIP3 H255902 7.268 5.740 9.159 1.1207 0.9216 -0.3312 +11295TIP3 OH255903 0.982 0.172 9.301 -0.4494 -0.0756 -0.3679 +11295TIP3 H155904 0.936 0.088 9.291 -1.4927 0.1991 1.7528 +11295TIP3 H255905 1.071 0.147 9.326 -1.3571 -0.6609 2.7377 +11296TIP3 OH255906 4.664 0.484 9.668 -0.4561 0.0907 0.3317 +11296TIP3 H155907 4.633 0.413 9.611 -1.1935 0.9134 -0.3135 +11296TIP3 H255908 4.667 0.444 9.755 -1.2821 -0.6189 0.0517 +11297TIP3 OH255909 2.281 5.903 9.964 0.4157 -0.1377 -0.5731 +11297TIP3 H155910 2.237 5.920 9.881 -0.5769 0.8702 0.1345 +11297TIP3 H255911 2.374 5.909 9.944 0.2846 -1.8768 -2.0123 +11298TIP3 OH255912 6.449 2.774 8.957 -0.2949 -0.1808 -0.5571 +11298TIP3 H155913 6.442 2.817 9.042 -1.9495 -0.1620 -0.6615 +11298TIP3 H255914 6.415 2.686 8.972 -0.6842 -0.1504 -1.2007 +11299TIP3 OH255915 0.096 3.377 8.242 -0.0706 0.0229 -0.1601 +11299TIP3 H155916 0.097 3.412 8.331 0.5400 -1.3404 0.3861 +11299TIP3 H255917 0.095 3.282 8.253 -0.5095 -0.1682 -1.6123 +11300TIP3 OH255918 3.923 5.394 7.909 0.3669 -0.2090 -0.1515 +11300TIP3 H155919 3.856 5.327 7.915 0.8013 -0.5774 0.7772 +11300TIP3 H255920 4.006 5.346 7.907 0.7023 0.2880 0.8622 +11301TIP3 OH255921 6.916 0.974 7.691 0.1464 -0.3452 0.0228 +11301TIP3 H155922 6.862 0.995 7.615 0.1414 0.1932 0.1689 +11301TIP3 H255923 6.973 1.051 7.702 -0.3354 -0.1043 0.9807 +11302TIP3 OH255924 6.934 2.447 8.218 0.6481 0.1596 -0.3281 +11302TIP3 H155925 6.840 2.435 8.225 0.7545 -1.9143 -1.5630 +11302TIP3 H255926 6.945 2.529 8.171 -0.4429 1.5432 1.7101 +11303TIP3 OH255927 6.514 5.542 9.089 -0.0189 -0.4664 -0.2676 +11303TIP3 H155928 6.503 5.542 8.994 1.1808 0.1066 -0.4276 +11303TIP3 H255929 6.578 5.473 9.106 0.2653 -0.1322 0.0500 +11304TIP3 OH255930 7.486 7.470 0.679 0.3079 0.1639 -0.2098 +11304TIP3 H155931 7.523 7.499 0.596 -0.6240 -0.2597 -0.7920 +11304TIP3 H255932 7.521 7.381 0.691 -1.6069 -0.8228 -1.5012 +11305TIP3 OH255933 5.491 1.497 2.496 -0.0632 0.3274 -0.0140 +11305TIP3 H155934 5.477 1.577 2.445 -0.0390 -0.2376 -0.9292 +11305TIP3 H255935 5.586 1.491 2.505 -0.1034 1.0649 1.1692 +11306TIP3 OH255936 4.804 1.587 9.658 -0.4321 0.1997 0.4234 +11306TIP3 H155937 4.746 1.659 9.634 -1.5362 -0.7224 0.2300 +11306TIP3 H255938 4.754 1.536 9.722 -0.5285 -1.5199 -0.9380 +11307TIP3 OH255939 3.460 2.585 9.682 0.1453 -0.3526 0.5433 +11307TIP3 H155940 3.366 2.569 9.690 0.1852 -0.2383 1.3956 +11307TIP3 H255941 3.488 2.531 9.609 -0.5767 -0.4236 0.3124 +11308TIP3 OH255942 1.211 3.024 9.745 0.1580 -0.0910 -0.0370 +11308TIP3 H155943 1.138 3.050 9.689 0.2494 -0.3674 -0.2836 +11308TIP3 H255944 1.267 2.971 9.689 -0.9115 -2.3165 0.9097 +11309TIP3 OH255945 7.004 2.014 7.504 -0.4415 0.6112 -0.3145 +11309TIP3 H155946 7.069 1.955 7.467 -0.7482 0.2510 -0.2807 +11309TIP3 H255947 7.050 2.098 7.512 0.6299 -0.0829 1.4707 +11310TIP3 OH255948 4.852 0.327 9.162 0.3697 0.0128 1.0242 +11310TIP3 H155949 4.766 0.361 9.134 0.9345 3.0579 2.5566 +11310TIP3 H255950 4.835 0.235 9.184 -3.1728 1.0296 3.6072 +11311TIP3 OH255951 3.389 3.268 0.587 0.8221 0.6235 -0.0169 +11311TIP3 H155952 3.405 3.330 0.658 1.0025 0.6443 -0.0732 +11311TIP3 H255953 3.310 3.221 0.612 -0.5513 2.3307 -0.9786 +11312TIP3 OH255954 3.304 6.616 8.547 0.1449 0.5805 0.3537 +11312TIP3 H155955 3.331 6.631 8.637 1.9590 0.6330 -0.1581 +11312TIP3 H255956 3.351 6.537 8.520 -1.2098 -0.0676 -0.2328 +11313TIP3 OH255957 0.689 2.889 7.834 -0.0877 -0.6099 0.1118 +11313TIP3 H155958 0.663 2.799 7.811 1.7323 -1.1297 -0.0145 +11313TIP3 H255959 0.616 2.943 7.803 -0.3197 -1.8471 -1.6552 +11314TIP3 OH255960 4.177 0.933 7.575 -0.1985 0.1289 -0.0825 +11314TIP3 H155961 4.102 0.883 7.542 0.5621 -2.0103 1.1755 +11314TIP3 H255962 4.154 1.024 7.558 -2.6922 -0.4861 -0.5481 +11315TIP3 OH255963 3.293 4.517 0.722 -0.2151 1.0196 0.1778 +11315TIP3 H155964 3.325 4.570 0.649 -0.2833 0.5078 -0.2296 +11315TIP3 H255965 3.370 4.504 0.778 0.1443 0.3315 -0.4687 +11316TIP3 OH255966 6.359 2.044 8.027 0.8630 0.2602 -0.0216 +11316TIP3 H155967 6.286 1.998 7.985 0.2476 0.6021 0.6433 +11316TIP3 H255968 6.432 1.982 8.024 0.9171 0.3512 -1.7755 +11317TIP3 OH255969 4.395 7.541 1.592 0.1790 0.3068 -0.1216 +11317TIP3 H155970 4.416 7.479 1.523 1.6876 0.4169 0.2123 +11317TIP3 H255971 4.410 7.627 1.553 -3.5605 0.6729 -1.1596 +11318TIP3 OH255972 2.983 1.510 0.831 0.2298 -0.4539 -0.5391 +11318TIP3 H155973 2.978 1.557 0.914 2.1919 -1.0183 -0.0383 +11318TIP3 H255974 3.076 1.513 0.807 -0.3347 0.0331 -2.9372 +11319TIP3 OH255975 1.324 7.412 8.831 0.7846 -0.0437 0.7879 +11319TIP3 H155976 1.275 7.340 8.870 -0.1692 0.0868 -0.1391 +11319TIP3 H255977 1.283 7.491 8.868 0.0719 0.0737 -0.2182 +11320TIP3 OH255978 4.665 6.556 9.065 0.2166 -1.2148 0.3358 +11320TIP3 H155979 4.740 6.496 9.066 2.5821 1.5306 0.0013 +11320TIP3 H255980 4.653 6.577 8.972 -0.9683 -1.5483 0.3971 +11321TIP3 OH255981 6.340 6.680 9.730 -0.2314 0.1596 -0.6051 +11321TIP3 H155982 6.291 6.627 9.793 -0.1943 0.9107 0.0706 +11321TIP3 H255983 6.344 6.626 9.651 -3.0259 0.4617 -1.0554 +11322TIP3 OH255984 0.784 7.224 7.957 0.4059 0.4949 0.3772 +11322TIP3 H155985 0.722 7.239 8.028 0.8897 -1.1552 1.2119 +11322TIP3 H255986 0.868 7.255 7.991 0.3661 1.0963 -0.0654 +11323TIP3 OH255987 3.953 3.630 7.270 -0.4065 0.2360 -0.1092 +11323TIP3 H155988 3.948 3.620 7.365 0.1078 -0.4964 -0.1515 +11323TIP3 H255989 3.884 3.573 7.237 -1.0562 1.0329 -0.1579 +11324TIP3 OH255990 0.324 2.529 9.708 -1.0889 0.0832 0.5608 +11324TIP3 H155991 0.296 2.443 9.738 -1.8821 -0.2560 -1.0061 +11324TIP3 H255992 0.272 2.591 9.759 -1.6474 -0.4294 0.6255 +11325TIP3 OH255993 4.494 0.578 0.864 -0.4561 -0.4137 -0.1119 +11325TIP3 H155994 4.443 0.552 0.787 0.3455 1.6423 -1.4278 +11325TIP3 H255995 4.494 0.673 0.861 1.6221 -0.3179 1.0730 +11326TIP3 OH255996 0.008 5.527 8.251 0.2191 0.0126 0.1652 +11326TIP3 H155997 0.074 5.487 8.194 1.6024 0.1735 1.5995 +11326TIP3 H255998 -0.070 5.472 8.240 1.4821 -1.9465 0.6263 +11327TIP3 OH255999 6.647 6.451 2.652 -0.2648 0.5856 0.0685 +11327TIP3 H156000 6.635 6.438 2.558 0.4050 1.8662 -0.2133 +11327TIP3 H256001 6.582 6.518 2.675 0.0116 0.7438 0.3890 +11328TIP3 OH256002 5.099 1.933 0.560 0.5325 -0.2203 0.4550 +11328TIP3 H156003 5.043 1.883 0.620 -3.2201 0.6680 -1.9454 +11328TIP3 H256004 5.073 1.901 0.473 0.1039 3.6834 -1.0286 +11329TIP3 OH256005 5.765 2.659 8.240 0.6172 0.0042 0.1778 +11329TIP3 H156006 5.785 2.587 8.179 2.1966 1.1220 -0.7017 +11329TIP3 H256007 5.785 2.622 8.326 0.8216 -0.8186 -0.2058 +11330TIP3 OH256008 0.638 4.653 9.510 -0.6445 -0.3129 0.2731 +11330TIP3 H156009 0.586 4.574 9.493 -2.8242 1.1364 -0.1616 +11330TIP3 H256010 0.677 4.637 9.596 0.2972 -2.4923 -0.4812 +11331TIP3 OH256011 3.918 5.264 6.777 -0.0897 -0.2749 -0.3698 +11331TIP3 H156012 3.838 5.233 6.818 0.6448 -0.4610 0.9915 +11331TIP3 H256013 3.942 5.342 6.826 0.3853 -0.0308 -0.9773 +11332TIP3 OH256014 1.635 3.902 1.648 0.1255 -0.5896 -0.4925 +11332TIP3 H156015 1.703 3.890 1.582 -1.1363 -0.3753 -1.8767 +11332TIP3 H256016 1.608 3.994 1.638 -1.0596 -0.9409 -0.6897 +11333TIP3 OH256017 3.311 5.286 9.489 0.0440 -0.5162 -0.0724 +11333TIP3 H156018 3.388 5.249 9.445 0.4659 1.2694 -0.9027 +11333TIP3 H256019 3.249 5.301 9.418 -0.5782 -0.7152 0.4215 +11334TIP3 OH256020 2.215 4.626 7.628 -0.5450 -0.1206 -0.6219 +11334TIP3 H156021 2.238 4.718 7.631 0.7606 -0.4346 -0.4988 +11334TIP3 H256022 2.281 4.586 7.571 -1.0432 -0.9894 -0.6098 +11335TIP3 OH256023 6.933 2.737 0.692 -0.0106 0.0966 0.0769 +11335TIP3 H156024 6.968 2.780 0.770 -0.8762 -0.5840 0.8699 +11335TIP3 H256025 6.904 2.651 0.723 0.6547 -0.6309 -1.2345 +11336TIP3 OH256026 1.992 3.599 7.101 -0.0657 -0.3500 0.0862 +11336TIP3 H156027 2.061 3.575 7.039 -0.7777 0.5399 -1.0844 +11336TIP3 H256028 1.911 3.571 7.060 -0.4863 -0.5239 1.0147 +11337TIP3 OH256029 4.233 6.429 6.996 -0.2339 0.1838 -0.1547 +11337TIP3 H156030 4.220 6.520 6.971 0.1950 0.3162 0.0940 +11337TIP3 H256031 4.150 6.386 6.974 -0.4772 0.6554 -0.1719 +11338TIP3 OH256032 6.592 1.888 8.013 0.1931 0.1866 -0.3292 +11338TIP3 H156033 6.684 1.896 8.037 0.4770 -1.5860 -0.6466 +11338TIP3 H256034 6.592 1.886 7.917 0.2174 -2.7085 -0.3622 +11339TIP3 OH256035 7.539 2.358 3.197 -0.4542 0.0624 0.1364 +11339TIP3 H156036 7.470 2.326 3.139 -0.0918 0.1512 -0.3572 +11339TIP3 H256037 7.492 2.399 3.270 -0.9341 -1.7230 0.8898 +11340TIP3 OH256038 4.168 6.606 3.556 -0.5625 0.1034 0.0748 +11340TIP3 H156039 4.090 6.575 3.510 0.2425 2.5859 -3.3674 +11340TIP3 H256040 4.227 6.531 3.556 -2.1209 -1.1907 0.8960 +11341TIP3 OH256041 6.033 4.225 1.937 -0.2375 -0.6549 0.2573 +11341TIP3 H156042 6.127 4.237 1.924 -0.3534 0.9507 0.6422 +11341TIP3 H256043 6.020 4.242 2.030 -1.0950 0.7761 -0.0925 +11342TIP3 OH256044 4.830 0.107 7.874 -0.2936 -0.4012 -0.2076 +11342TIP3 H156045 4.842 0.170 7.944 0.0340 -1.5009 0.7529 +11342TIP3 H256046 4.874 0.147 7.798 -2.9247 2.0181 -0.6228 +11343TIP3 OH256047 7.569 7.287 9.697 -0.3779 0.2752 0.5930 +11343TIP3 H156048 7.478 7.303 9.671 -0.0078 0.1993 -0.8536 +11343TIP3 H256049 7.596 7.366 9.742 -0.2797 1.5251 -1.5505 +11344TIP3 OH256050 7.354 3.179 8.422 0.1695 -0.2554 -0.0498 +11344TIP3 H156051 7.283 3.161 8.360 0.4277 0.3166 -0.5346 +11344TIP3 H256052 7.357 3.103 8.480 -0.3590 -0.6093 -0.4826 +11345TIP3 OH256053 6.105 5.982 7.266 0.1307 0.2213 -0.1447 +11345TIP3 H156054 6.193 6.015 7.287 0.2678 -0.6388 0.7199 +11345TIP3 H256055 6.058 6.059 7.234 0.7812 0.9999 0.7028 +11346TIP3 OH256056 1.668 1.029 8.294 0.4897 0.2545 0.0786 +11346TIP3 H156057 1.697 0.956 8.349 -1.9482 -0.3208 0.6893 +11346TIP3 H256058 1.655 1.102 8.355 1.5269 0.8067 -0.3307 +11347TIP3 OH256059 2.110 1.429 9.500 -0.7573 0.3824 0.0211 +11347TIP3 H156060 2.186 1.403 9.448 -1.7224 -2.8076 -0.0318 +11347TIP3 H256061 2.147 1.464 9.581 0.8069 -1.2157 0.0633 +11348TIP3 OH256062 4.347 1.076 1.987 -0.3339 0.0835 -0.2758 +11348TIP3 H156063 4.285 1.025 2.039 -0.5673 1.7684 1.1957 +11348TIP3 H256064 4.367 1.152 2.042 1.2299 0.7597 -1.7087 +11349TIP3 OH256065 5.270 6.315 7.806 -0.0265 0.2662 0.0474 +11349TIP3 H156066 5.214 6.327 7.883 -2.4603 -1.3948 -1.3328 +11349TIP3 H256067 5.284 6.404 7.773 -2.0675 0.7548 0.3618 +11350TIP3 OH256068 0.854 1.361 8.186 0.3543 -0.0327 0.1537 +11350TIP3 H156069 0.854 1.403 8.100 4.3543 -0.5181 -0.2443 +11350TIP3 H256070 0.762 1.342 8.202 -1.3627 5.1601 -1.3618 +11351TIP3 OH256071 0.314 3.670 9.059 -0.9424 -0.6984 -0.1026 +11351TIP3 H156072 0.390 3.623 9.092 -1.6518 -2.3032 -0.6792 +11351TIP3 H256073 0.240 3.611 9.073 -2.0956 0.8062 0.4068 +11352TIP3 OH256074 5.115 0.749 7.778 0.2419 0.7845 0.1372 +11352TIP3 H156075 5.043 0.692 7.751 1.5291 -1.4585 1.1167 +11352TIP3 H256076 5.074 0.833 7.796 -1.8317 0.0969 -1.0313 +11353TIP3 OH256077 6.297 2.830 7.342 0.6569 0.2553 0.3635 +11353TIP3 H156078 6.343 2.748 7.360 1.5193 0.4837 -0.6874 +11353TIP3 H256079 6.275 2.825 7.249 -0.3085 0.7343 0.5500 +11354TIP3 OH256080 1.462 3.834 7.986 -0.0161 -0.3560 -0.0415 +11354TIP3 H156081 1.422 3.747 7.984 -2.3562 0.6365 0.1072 +11354TIP3 H256082 1.417 3.879 8.058 1.9789 0.6334 0.6659 +11355TIP3 OH256083 1.090 1.633 0.099 -0.3780 0.1464 0.1018 +11355TIP3 H156084 1.038 1.636 0.018 0.7375 0.4281 -0.6163 +11355TIP3 H256085 1.120 1.723 0.112 0.0928 -0.0500 0.4029 +11356TIP3 OH256086 6.775 3.803 7.762 0.1562 0.1933 0.3114 +11356TIP3 H156087 6.773 3.790 7.857 -0.5454 0.0003 0.2717 +11356TIP3 H256088 6.744 3.720 7.726 0.6245 0.1905 -0.0971 +11357TIP3 OH256089 3.046 4.968 7.742 -0.2934 -0.4120 0.1347 +11357TIP3 H156090 2.962 4.941 7.706 -0.3594 -3.0062 1.9548 +11357TIP3 H256091 3.087 5.019 7.673 -3.8071 2.0444 -0.3894 +11358TIP3 OH256092 3.822 3.862 8.041 1.0749 -0.5153 -0.1405 +11358TIP3 H156093 3.812 3.817 7.957 -1.9091 -0.6028 0.1514 +11358TIP3 H256094 3.765 3.814 8.101 1.0250 1.1795 1.2495 +11359TIP3 OH256095 3.890 1.518 1.652 0.4253 0.5852 0.4636 +11359TIP3 H156096 3.937 1.558 1.578 0.8292 0.3372 0.5855 +11359TIP3 H256097 3.852 1.438 1.615 1.0590 0.1893 0.6421 +11360TIP3 OH256098 7.400 2.452 2.447 0.3050 -0.1914 0.4704 +11360TIP3 H156099 7.437 2.394 2.381 -0.7355 -0.0862 -0.2343 +11360TIP3 H256100 7.465 2.454 2.517 1.8952 0.5025 -0.9769 +11361TIP3 OH256101 3.113 1.635 8.652 -0.1349 0.6935 -0.2848 +11361TIP3 H156102 3.024 1.648 8.618 -0.8510 1.4996 1.7030 +11361TIP3 H256103 3.156 1.719 8.640 -0.4027 0.9928 0.7433 +11362TIP3 OH256104 3.958 0.240 7.423 0.0911 -0.2147 -0.2722 +11362TIP3 H156105 3.884 0.193 7.386 -0.3880 1.8717 -2.2035 +11362TIP3 H256106 4.010 0.267 7.348 0.9435 1.3333 0.8050 +11363TIP3 OH256107 2.922 7.279 2.870 -0.1844 0.0038 0.2066 +11363TIP3 H156108 2.835 7.261 2.833 -0.4474 -0.6446 1.1083 +11363TIP3 H256109 2.968 7.326 2.800 -1.1342 0.0409 -0.4202 +11364TIP3 OH256110 7.343 0.810 2.387 -0.6988 0.1857 0.1767 +11364TIP3 H156111 7.299 0.857 2.458 0.3108 0.3259 0.7425 +11364TIP3 H256112 7.416 0.765 2.430 -0.8120 -0.7685 -0.5829 +11365TIP3 OH256113 5.173 4.935 2.717 -0.1033 0.4359 0.1489 +11365TIP3 H156114 5.176 4.872 2.789 -2.8494 0.7246 0.6084 +11365TIP3 H256115 5.152 5.018 2.759 -1.4747 0.6624 -0.9161 +11366TIP3 OH256116 3.667 5.143 7.682 0.0591 -0.4903 0.0902 +11366TIP3 H156117 3.652 5.051 7.702 -1.9002 -0.7410 -2.1829 +11366TIP3 H256118 3.656 5.150 7.587 -1.3226 2.3307 0.3537 +11367TIP3 OH256119 0.020 4.756 9.731 -0.5057 0.6509 -0.1894 +11367TIP3 H156120 0.096 4.797 9.773 0.0045 -0.9649 0.5930 +11367TIP3 H256121 0.056 4.677 9.691 -2.0830 -1.5155 2.3080 +11368TIP3 OH256122 5.700 7.347 3.093 0.1490 0.9639 0.7439 +11368TIP3 H156123 5.735 7.360 3.182 3.1719 -2.2947 0.2596 +11368TIP3 H256124 5.659 7.261 3.097 -1.5724 1.6756 -0.5874 +11369TIP3 OH256125 6.083 4.095 1.640 -0.6372 0.4047 0.0233 +11369TIP3 H156126 6.046 4.118 1.725 -0.6790 1.6359 -0.3097 +11369TIP3 H256127 6.098 4.001 1.645 -0.0881 0.5439 1.6070 +11370TIP3 OH256128 4.478 6.277 7.538 0.1154 0.4719 0.1037 +11370TIP3 H156129 4.458 6.185 7.520 0.4860 0.2810 0.6016 +11370TIP3 H256130 4.490 6.317 7.452 0.2609 -0.0226 -0.1103 +11371TIP3 OH256131 5.070 5.743 1.837 -0.1179 0.1049 0.3016 +11371TIP3 H156132 5.072 5.817 1.899 -0.7205 -1.8402 2.7942 +11371TIP3 H256133 5.160 5.712 1.835 -0.0563 0.2951 -0.0030 +11372TIP3 OH256134 4.546 6.250 1.825 1.0615 -0.2615 -0.2334 +11372TIP3 H156135 4.632 6.209 1.832 1.4031 0.5868 0.7994 +11372TIP3 H256136 4.533 6.294 1.909 -0.7972 -1.1394 -0.0150 +11373TIP3 OH256137 1.825 6.921 0.589 -0.5698 -0.6598 -0.2089 +11373TIP3 H156138 1.841 7.007 0.549 -1.6216 -0.0731 0.6017 +11373TIP3 H256139 1.888 6.864 0.546 2.3787 1.0949 1.4068 +11374TIP3 OH256140 4.525 6.701 1.850 -0.2407 -0.1393 0.1209 +11374TIP3 H156141 4.476 6.651 1.785 -0.4155 -0.8535 0.7874 +11374TIP3 H256142 4.617 6.686 1.828 -0.2351 -2.1765 1.3144 +11375TIP3 OH256143 1.910 0.412 0.961 0.0205 -0.5208 0.5667 +11375TIP3 H156144 1.986 0.459 0.996 0.2029 -0.5372 0.2010 +11375TIP3 H256145 1.913 0.428 0.867 -0.3221 -0.6820 0.5264 +11376TIP3 OH256146 2.664 1.733 0.548 -0.6026 -0.2504 -0.1254 +11376TIP3 H156147 2.577 1.772 0.540 -1.1615 -1.2462 0.8708 +11376TIP3 H256148 2.667 1.698 0.637 0.5859 -0.7898 -0.3550 +11377TIP3 OH256149 2.830 2.660 9.327 0.0725 -0.2547 -0.2096 +11377TIP3 H156150 2.780 2.641 9.407 0.0187 0.8006 0.0170 +11377TIP3 H256151 2.789 2.606 9.260 -0.3680 -0.5857 0.3166 +11378TIP3 OH256152 5.983 0.260 8.335 -0.6178 -0.0172 0.2096 +11378TIP3 H156153 5.928 0.183 8.343 0.2699 -0.8068 -0.9178 +11378TIP3 H256154 6.024 0.270 8.421 -2.0435 0.2527 0.8911 +11379TIP3 OH256155 1.331 3.281 9.477 -0.2904 0.3689 -0.2816 +11379TIP3 H156156 1.369 3.346 9.418 -2.0021 1.9329 0.2466 +11379TIP3 H256157 1.371 3.299 9.562 -0.4040 0.4282 -0.2395 +11380TIP3 OH256158 0.994 3.211 8.660 -0.1097 0.4691 -0.2774 +11380TIP3 H156159 1.023 3.193 8.749 -2.7402 0.8111 0.7224 +11380TIP3 H256160 0.954 3.129 8.631 -1.2231 0.9982 -0.2850 +11381TIP3 OH256161 1.088 4.769 2.848 0.0457 -0.0998 -0.2649 +11381TIP3 H156162 1.139 4.832 2.796 -0.4765 1.4335 0.9858 +11381TIP3 H256163 1.149 4.697 2.863 2.0771 1.7982 1.4266 +11382TIP3 OH256164 5.488 6.354 9.922 0.5042 -0.6111 0.1897 +11382TIP3 H156165 5.571 6.379 9.963 0.0777 0.9913 0.1292 +11382TIP3 H256166 5.439 6.435 9.916 -0.0128 -1.0258 -2.2076 +11383TIP3 OH256167 4.796 4.389 1.368 0.6514 -0.8115 -0.5382 +11383TIP3 H156168 4.882 4.392 1.410 0.3998 2.0112 -0.0087 +11383TIP3 H256169 4.735 4.375 1.440 0.4774 0.5655 -0.3811 +11384TIP3 OH256170 3.950 1.180 2.347 0.1155 0.5940 -0.0493 +11384TIP3 H156171 3.901 1.208 2.424 -0.8136 0.1392 -0.4676 +11384TIP3 H256172 4.008 1.110 2.379 1.6406 2.1627 0.7622 +11385TIP3 OH256173 6.959 6.565 9.841 -0.0434 0.0590 -1.3254 +11385TIP3 H156174 7.020 6.621 9.792 0.4295 -0.8803 -1.8212 +11385TIP3 H256175 6.902 6.527 9.775 0.0144 -0.5034 -1.0531 +11386TIP3 OH256176 6.519 5.262 7.009 0.3780 -0.3610 0.1720 +11386TIP3 H156177 6.607 5.284 7.040 -0.1337 0.0969 1.3556 +11386TIP3 H256178 6.506 5.171 7.038 -0.0745 0.0449 1.3268 +11387TIP3 OH256179 1.943 0.334 8.190 -0.2642 -0.3932 -0.0454 +11387TIP3 H156180 1.866 0.309 8.240 0.9039 -1.1289 1.4572 +11387TIP3 H256181 1.953 0.428 8.207 0.1495 -0.6409 1.2112 +11388TIP3 OH256182 5.300 0.788 7.173 0.4040 -0.0006 -0.1089 +11388TIP3 H156183 5.216 0.754 7.205 -0.4647 -1.0470 -3.1756 +11388TIP3 H256184 5.336 0.836 7.247 -2.1074 -0.9239 1.8597 +11389TIP3 OH256185 2.854 4.372 8.447 -0.2100 -0.6166 0.0160 +11389TIP3 H156186 2.835 4.449 8.500 0.5846 0.0499 -0.6577 +11389TIP3 H256187 2.767 4.340 8.420 -0.5423 -0.0136 0.3481 +11390TIP3 OH256188 0.110 3.125 8.339 0.1153 -0.3824 0.2597 +11390TIP3 H156189 0.041 3.072 8.378 1.3725 -0.1778 3.0088 +11390TIP3 H256190 0.149 3.068 8.272 -2.6500 -0.4554 -1.4360 +11391TIP3 OH256191 2.235 0.988 1.963 -0.1605 -0.1461 -0.0169 +11391TIP3 H156192 2.309 0.988 2.025 -1.0060 -2.7745 1.1618 +11391TIP3 H256193 2.184 1.065 1.986 1.7417 1.2658 -0.3090 +11392TIP3 OH256194 0.856 2.876 8.090 0.1461 -0.0351 0.6404 +11392TIP3 H156195 0.798 2.870 8.014 0.9224 0.8731 -0.0498 +11392TIP3 H256196 0.804 2.921 8.157 -0.5965 -0.9882 0.7350 +11393TIP3 OH256197 5.759 1.447 7.547 -0.1323 -0.1285 0.3082 +11393TIP3 H156198 5.684 1.501 7.521 -0.8247 -0.9660 0.5144 +11393TIP3 H256199 5.737 1.359 7.515 0.7744 -0.3816 0.3595 +11394TIP3 OH256200 4.355 6.901 3.060 -0.0685 0.6155 -0.4860 +11394TIP3 H156201 4.379 6.991 3.082 1.4574 0.4945 -1.4540 +11394TIP3 H256202 4.350 6.901 2.964 -1.4452 -0.0230 -0.4365 +11395TIP3 OH256203 2.032 6.904 9.201 0.5287 -0.9359 0.3912 +11395TIP3 H156204 2.101 6.841 9.222 0.5436 -0.0746 3.2960 +11395TIP3 H256205 2.049 6.978 9.260 -1.1744 0.5627 -0.9032 +11396TIP3 OH256206 2.153 2.829 0.998 -0.8126 -0.0992 0.2494 +11396TIP3 H156207 2.069 2.851 1.039 -1.2634 0.3463 -0.8943 +11396TIP3 H256208 2.131 2.770 0.927 -0.2478 0.5594 -0.4951 +11397TIP3 OH256209 4.401 5.358 0.543 -0.3509 -0.0193 0.1496 +11397TIP3 H156210 4.493 5.372 0.522 -0.3195 1.6341 1.2353 +11397TIP3 H256211 4.354 5.424 0.492 -0.6521 1.0144 1.6947 +11398TIP3 OH256212 5.677 5.621 0.649 -0.1496 0.2864 -0.4053 +11398TIP3 H156213 5.691 5.562 0.723 -0.3601 1.2101 0.3911 +11398TIP3 H256214 5.628 5.695 0.686 1.3783 1.6810 -1.0421 +11399TIP3 OH256215 4.012 4.963 0.014 -0.5525 0.3558 0.0418 +11399TIP3 H156216 4.043 4.914 0.091 -0.7974 2.7262 1.7415 +11399TIP3 H256217 3.917 4.956 0.018 -0.5348 -1.0372 -1.1576 +11400TIP3 OH256218 2.619 0.617 8.499 -0.0068 0.2247 0.9629 +11400TIP3 H156219 2.714 0.614 8.484 -0.2564 -1.0243 -0.6940 +11400TIP3 H256220 2.610 0.643 8.590 1.9426 0.2364 1.1955 +11401TIP3 OH256221 2.964 5.516 8.793 -0.1128 -0.2034 0.3749 +11401TIP3 H156222 2.901 5.558 8.852 -0.6268 -1.1537 0.5197 +11401TIP3 H256223 2.912 5.492 8.716 0.1519 -0.6503 0.3334 +11402TIP3 OH256224 3.501 4.689 6.862 -0.2774 0.6428 -0.1436 +11402TIP3 H156225 3.479 4.724 6.775 0.4083 -0.3574 -0.7421 +11402TIP3 H256226 3.547 4.760 6.906 0.1611 0.8647 -0.9380 +11403TIP3 OH256227 0.681 1.268 0.772 -0.4273 -0.1362 -0.9088 +11403TIP3 H156228 0.627 1.189 0.780 0.2196 -0.5757 -0.8704 +11403TIP3 H256229 0.709 1.287 0.861 -1.0249 0.4610 -0.8374 +11404TIP3 OH256230 2.554 5.934 7.386 -0.5562 0.0831 0.0527 +11404TIP3 H156231 2.588 5.976 7.307 -0.6700 2.4966 1.2128 +11404TIP3 H256232 2.630 5.894 7.427 -0.2878 -0.1345 -0.6457 +11405TIP3 OH256233 5.390 5.490 9.930 0.1223 0.2452 -0.3054 +11405TIP3 H156234 5.459 5.449 9.878 2.4341 1.4122 1.6239 +11405TIP3 H256235 5.319 5.426 9.929 2.0489 -2.0773 -0.5959 +11406TIP3 OH256236 5.258 5.787 2.230 0.1376 -0.2564 0.3609 +11406TIP3 H156237 5.256 5.717 2.295 0.6905 -0.4804 0.1399 +11406TIP3 H256238 5.351 5.807 2.220 -0.0447 0.9385 0.8813 +11407TIP3 OH256239 6.944 6.741 2.106 0.1052 0.0017 0.2524 +11407TIP3 H156240 6.923 6.667 2.048 -0.1801 -0.1130 0.4983 +11407TIP3 H256241 6.888 6.727 2.183 -0.0491 0.5467 0.2437 +11408TIP3 OH256242 3.736 6.045 9.194 0.2351 -0.0855 0.1173 +11408TIP3 H156243 3.813 6.088 9.231 0.2605 -1.1965 1.4092 +11408TIP3 H256244 3.770 5.968 9.149 0.0305 0.3403 -0.7946 +11409TIP3 OH256245 2.752 6.313 6.857 -0.1708 0.0181 -0.0544 +11409TIP3 H156246 2.829 6.271 6.818 -0.6453 1.0432 -2.2531 +11409TIP3 H256247 2.786 6.358 6.935 1.3415 -0.0151 -0.6614 +11410TIP3 OH256248 3.946 1.836 8.755 -0.6262 0.0882 -0.0551 +11410TIP3 H156249 3.989 1.796 8.679 -2.0945 0.6419 -1.2391 +11410TIP3 H256250 3.894 1.766 8.794 -0.6373 0.0344 -0.1672 +11411TIP3 OH256251 0.323 1.706 8.303 -0.5843 -0.3664 -0.1620 +11411TIP3 H156252 0.318 1.693 8.208 0.1739 -1.3141 -0.0842 +11411TIP3 H256253 0.250 1.764 8.323 -1.2143 -0.7685 -1.2222 +11412TIP3 OH256254 2.043 7.040 2.320 0.0040 -0.0075 0.7201 +11412TIP3 H156255 2.112 7.069 2.261 0.0225 -0.8791 0.2929 +11412TIP3 H256256 2.090 7.006 2.397 0.1223 -1.3214 0.1075 +11413TIP3 OH256257 4.184 1.867 0.371 -0.1052 -0.4571 0.5397 +11413TIP3 H156258 4.133 1.893 0.295 -0.4617 -2.6121 -0.0216 +11413TIP3 H256259 4.121 1.827 0.430 -0.0650 2.2431 2.6113 +11414TIP3 OH256260 2.925 7.020 3.016 -0.0226 -0.1114 0.2444 +11414TIP3 H156261 3.010 6.982 3.038 -0.2882 -2.6595 -2.4007 +11414TIP3 H256262 2.945 7.109 2.987 2.1433 -1.2504 -2.1669 +11415TIP3 OH256263 4.157 5.362 1.171 -0.2745 -0.8391 -0.1687 +11415TIP3 H156264 4.203 5.437 1.133 0.2691 -1.0357 0.1060 +11415TIP3 H256265 4.142 5.386 1.262 -0.6583 -0.8083 -0.2359 +11416TIP3 OH256266 7.426 6.252 7.613 -0.3918 0.4331 -0.4222 +11416TIP3 H156267 7.452 6.246 7.705 0.3061 1.0205 -0.5722 +11416TIP3 H256268 7.335 6.221 7.612 0.0474 -0.9326 0.2354 +11417TIP3 OH256269 3.471 1.247 1.609 0.0361 0.9115 -0.5927 +11417TIP3 H156270 3.393 1.193 1.593 0.4602 -0.3557 1.2826 +11417TIP3 H256271 3.526 1.234 1.531 -0.1551 -0.9042 -0.4625 +11418TIP3 OH256272 1.938 0.283 8.605 0.2230 -0.3310 0.6279 +11418TIP3 H156273 1.865 0.230 8.573 -0.6229 1.1392 -0.0191 +11418TIP3 H256274 1.999 0.287 8.531 -1.0099 1.7894 -0.3804 +11419TIP3 OH256275 0.403 3.955 1.815 -0.3820 0.0465 -0.3772 +11419TIP3 H156276 0.417 4.043 1.780 0.1797 0.9104 1.8140 +11419TIP3 H256277 0.452 3.954 1.897 -0.5280 -2.2738 -0.2374 +11420TIP3 OH256278 1.983 3.157 2.203 0.1831 0.2692 -0.2703 +11420TIP3 H156279 1.962 3.153 2.296 0.8104 0.9333 -0.0958 +11420TIP3 H256280 2.065 3.206 2.198 0.9455 -1.0002 -1.0533 +11421TIP3 OH256281 6.743 4.363 1.841 -0.0970 0.0134 -0.2004 +11421TIP3 H156282 6.676 4.391 1.903 -0.3718 -0.6101 -0.2139 +11421TIP3 H256283 6.825 4.390 1.881 -0.3515 0.8207 -0.2005 +11422TIP3 OH256284 1.790 1.558 2.086 0.3153 -0.5201 0.1226 +11422TIP3 H156285 1.786 1.527 2.176 -1.7511 0.1259 0.2836 +11422TIP3 H256286 1.711 1.524 2.045 0.3317 0.6796 -0.9566 +11423TIP3 OH256287 5.601 1.712 0.819 0.7384 0.5360 -0.2633 +11423TIP3 H156288 5.576 1.804 0.806 -0.5075 0.3023 0.3551 +11423TIP3 H256289 5.579 1.694 0.910 0.9388 -0.3862 -0.3896 +11424TIP3 OH256290 7.098 1.105 8.289 -0.2239 0.1495 0.8386 +11424TIP3 H156291 7.107 1.144 8.376 0.1669 -1.8269 1.7635 +11424TIP3 H256292 7.152 1.160 8.232 -1.5278 2.2526 1.5453 +11425TIP3 OH256293 6.961 2.827 0.438 -0.3592 -0.0690 -0.2161 +11425TIP3 H156294 6.943 2.802 0.529 0.0462 -1.1961 -0.4240 +11425TIP3 H256295 7.035 2.887 0.444 -0.2231 -0.2683 0.1902 +11426TIP3 OH256296 2.672 5.087 0.738 -0.0282 0.2431 0.2356 +11426TIP3 H156297 2.740 5.021 0.751 -1.4383 -1.5861 -1.1149 +11426TIP3 H256298 2.673 5.104 0.644 -1.3809 0.2414 0.2117 +11427TIP3 OH256299 7.531 7.123 9.345 -0.2493 -0.0173 -0.3657 +11427TIP3 H156300 7.479 7.129 9.425 -1.2128 0.3971 -1.0051 +11427TIP3 H256301 7.611 7.078 9.372 -1.2268 -1.3122 0.4928 +11428TIP3 OH256302 6.178 2.859 1.343 -0.6653 -0.1408 0.0162 +11428TIP3 H156303 6.194 2.939 1.294 -0.9241 -0.5610 -0.7691 +11428TIP3 H256304 6.211 2.878 1.431 0.8670 0.2206 -0.6062 +11429TIP3 OH256305 2.099 5.242 8.543 -0.0863 -0.8188 0.1608 +11429TIP3 H156306 2.187 5.246 8.505 0.3782 -0.6173 1.2008 +11429TIP3 H256307 2.056 5.321 8.511 -0.0986 -1.2215 -0.8339 +11430TIP3 OH256308 6.017 1.791 8.783 -0.3851 0.0485 0.4093 +11430TIP3 H156309 6.109 1.765 8.777 -0.1764 0.9099 -0.2116 +11430TIP3 H256310 5.970 1.720 8.740 -0.1281 -0.9488 1.6984 +11431TIP3 OH256311 2.866 2.577 0.797 0.0362 0.0444 0.1897 +11431TIP3 H156312 2.911 2.601 0.716 0.6469 0.5688 0.6673 +11431TIP3 H256313 2.804 2.509 0.771 1.3366 -0.9508 -0.4557 +11432TIP3 OH256314 4.623 3.976 7.000 -1.0856 -0.0036 0.2600 +11432TIP3 H156315 4.555 3.955 6.935 -0.6413 -0.4654 -0.0708 +11432TIP3 H256316 4.683 3.902 6.996 1.0010 1.6422 -1.5407 +11433TIP3 OH256317 3.839 4.539 9.931 0.1342 -0.3879 1.0114 +11433TIP3 H156318 3.835 4.470 9.866 -0.2141 0.1769 0.4184 +11433TIP3 H256319 3.748 4.558 9.952 0.1381 1.0287 -0.0868 +11434TIP3 OH256320 5.883 3.711 6.981 0.3116 -0.2776 -0.0571 +11434TIP3 H156321 5.978 3.703 6.983 0.4101 0.5301 -0.7864 +11434TIP3 H256322 5.860 3.693 6.889 -0.1694 0.1927 -0.0319 +11435TIP3 OH256323 0.284 6.666 3.017 0.3344 0.6330 -0.2931 +11435TIP3 H156324 0.207 6.645 2.964 1.4967 0.7932 -2.1310 +11435TIP3 H256325 0.341 6.589 3.009 0.5246 0.6389 0.7806 +11436TIP3 OH256326 3.250 5.567 1.332 -0.0055 -0.0839 -0.2963 +11436TIP3 H156327 3.273 5.531 1.418 0.5054 1.7080 0.3728 +11436TIP3 H256328 3.156 5.580 1.336 -0.5769 -3.1970 -1.3428 +11437TIP3 OH256329 1.716 1.682 1.355 -0.0134 0.5144 0.0692 +11437TIP3 H156330 1.746 1.746 1.291 -1.2650 0.9317 -0.1258 +11437TIP3 H256331 1.673 1.734 1.423 -0.1737 -0.0461 0.4059 +11438TIP3 OH256332 0.988 5.449 9.231 0.0812 0.6091 0.3565 +11438TIP3 H156333 0.945 5.379 9.281 0.1071 -0.8282 -1.5067 +11438TIP3 H256334 1.065 5.472 9.283 1.0929 -2.0828 0.2268 +11439TIP3 OH256335 0.889 5.247 2.179 -0.3886 -0.5266 0.4465 +11439TIP3 H156336 0.878 5.171 2.236 -0.9584 -0.6428 0.1844 +11439TIP3 H256337 0.973 5.285 2.206 -0.4928 -0.7714 1.1386 +11440TIP3 OH256338 5.579 3.178 2.166 -0.6620 -0.0211 0.1720 +11440TIP3 H156339 5.651 3.159 2.227 0.1948 -0.1384 -0.8338 +11440TIP3 H256340 5.511 3.115 2.188 -0.4843 0.1204 1.1797 +11441TIP3 OH256341 4.636 1.870 8.363 -0.2279 -0.4930 -0.2775 +11441TIP3 H156342 4.591 1.799 8.316 -3.0895 2.2969 -2.2415 +11441TIP3 H256343 4.660 1.933 8.294 -0.0880 1.5580 1.5332 +11442TIP3 OH256344 6.758 0.931 2.301 -0.2962 0.6323 0.5714 +11442TIP3 H156345 6.738 0.994 2.232 -0.8123 0.4252 0.5297 +11442TIP3 H256346 6.792 0.855 2.256 1.3596 1.2613 0.6887 +11443TIP3 OH256347 5.107 0.312 8.504 0.5861 0.0569 0.3489 +11443TIP3 H156348 5.029 0.361 8.477 0.9577 1.1527 1.1937 +11443TIP3 H256349 5.147 0.366 8.572 2.4480 -0.1686 -0.5177 +11444TIP3 OH256350 0.613 6.303 6.980 0.2643 0.3923 0.1409 +11444TIP3 H156351 0.521 6.313 6.956 0.2051 -0.2223 0.0727 +11444TIP3 H256352 0.661 6.362 6.922 -0.1818 1.6090 0.9700 +11445TIP3 OH256353 1.043 3.734 1.831 -0.2521 0.4855 -0.3625 +11445TIP3 H156354 1.136 3.745 1.852 -0.1995 -1.9460 1.0836 +11445TIP3 H256355 1.040 3.657 1.775 -1.4956 -0.4246 0.8993 +11446TIP3 OH256356 6.593 0.006 9.559 -0.0489 0.0058 -0.6346 +11446TIP3 H156357 6.506 -0.029 9.580 -0.2401 0.9740 0.3049 +11446TIP3 H256358 6.578 0.065 9.485 -0.2531 0.3562 -0.3227 +11447TIP3 OH256359 7.234 5.239 2.367 0.5098 0.0686 0.1993 +11447TIP3 H156360 7.271 5.258 2.281 -1.2051 -0.0638 -0.6199 +11447TIP3 H256361 7.262 5.312 2.422 2.2366 -0.2150 -0.2494 +11448TIP3 OH256362 5.432 6.510 2.874 0.5983 0.1934 0.3436 +11448TIP3 H156363 5.416 6.597 2.910 0.3252 0.3074 -0.0493 +11448TIP3 H256364 5.511 6.480 2.919 0.8268 0.7377 0.3212 +11449TIP3 OH256365 3.975 5.403 0.442 -0.2558 -0.0986 0.0214 +11449TIP3 H156366 3.975 5.456 0.362 -0.5380 0.9675 0.7080 +11449TIP3 H256367 3.976 5.312 0.411 -0.6558 0.2955 -1.1880 +11450TIP3 OH256368 4.426 5.562 1.467 0.8863 0.1753 0.0193 +11450TIP3 H156369 4.412 5.647 1.425 0.7617 -0.3363 -1.0053 +11450TIP3 H256370 4.517 5.565 1.498 0.3978 1.2764 1.4248 +11451TIP3 OH256371 2.789 3.743 0.908 0.5232 -0.3948 0.1919 +11451TIP3 H156372 2.718 3.791 0.949 1.5391 1.2737 0.0698 +11451TIP3 H256373 2.754 3.717 0.822 0.5552 1.8549 -0.5678 +11452TIP3 OH256374 1.674 5.358 8.650 0.1279 -0.1597 -0.1065 +11452TIP3 H156375 1.635 5.404 8.576 0.9961 -1.4943 -1.4513 +11452TIP3 H256376 1.657 5.415 8.725 0.9434 2.2387 -1.6169 +11453TIP3 OH256377 3.803 5.263 0.793 0.4912 0.7494 0.3356 +11453TIP3 H156378 3.883 5.237 0.748 0.0480 1.3557 -0.8646 +11453TIP3 H256379 3.831 5.327 0.858 0.9692 1.0097 -0.1218 +11454TIP3 OH256380 1.677 3.471 2.396 0.3410 0.5296 0.2715 +11454TIP3 H156381 1.702 3.561 2.417 1.8366 0.9555 -2.7644 +11454TIP3 H256382 1.581 3.473 2.395 0.3423 2.1571 0.1401 +11455TIP3 OH256383 1.771 3.621 1.135 -0.0696 0.2371 0.1588 +11455TIP3 H156384 1.680 3.638 1.160 -0.5843 1.7424 -2.3797 +11455TIP3 H256385 1.777 3.526 1.129 -0.5750 -0.0893 3.1572 +11456TIP3 OH256386 6.125 3.717 1.353 0.4582 -0.1648 0.5188 +11456TIP3 H156387 6.045 3.700 1.304 1.0527 0.7594 -0.8426 +11456TIP3 H256388 6.185 3.647 1.325 0.3497 -0.4557 1.0104 +11457TIP3 OH256389 0.795 4.285 7.462 0.3377 0.3225 0.3326 +11457TIP3 H156390 0.753 4.285 7.376 1.2825 0.0748 -0.1434 +11457TIP3 H256391 0.868 4.345 7.453 2.0660 -1.6827 0.1150 +11458TIP3 OH256392 6.544 5.267 9.006 -0.2310 -0.3264 -0.2403 +11458TIP3 H156393 6.564 5.270 8.913 1.4306 1.3238 0.1066 +11458TIP3 H256394 6.628 5.249 9.048 -0.7564 -0.0619 0.9741 +11459TIP3 OH256395 2.543 3.115 1.318 0.1614 -0.5456 -0.1880 +11459TIP3 H156396 2.559 3.191 1.374 1.1474 -1.3886 0.6989 +11459TIP3 H256397 2.456 3.131 1.281 0.8885 1.6752 -1.1017 +11460TIP3 OH256398 1.424 0.403 2.963 0.5172 0.0280 0.4890 +11460TIP3 H156399 1.384 0.317 2.976 0.7569 -0.0964 0.4183 +11460TIP3 H256400 1.357 0.455 2.918 1.3920 -1.0273 -2.2669 +11461TIP3 OH256401 2.314 6.609 8.425 -0.5140 -0.0582 -0.1510 +11461TIP3 H156402 2.409 6.614 8.425 -0.3706 -1.9924 -0.0984 +11461TIP3 H256403 2.290 6.617 8.332 -0.2070 -0.7853 -0.2948 +11462TIP3 OH256404 3.101 6.599 2.571 0.0452 -0.0498 0.2746 +11462TIP3 H156405 3.129 6.520 2.617 -1.0372 0.0466 1.1472 +11462TIP3 H256406 3.168 6.664 2.593 1.2382 -0.8331 -0.8967 +11463TIP3 OH256407 4.744 3.999 0.008 -0.2454 0.1025 0.3228 +11463TIP3 H156408 4.657 3.985 -0.028 -1.5924 2.3438 2.4234 +11463TIP3 H256409 4.766 3.916 0.051 -2.3413 0.1598 1.6354 +11464TIP3 OH256410 4.358 4.161 8.146 -0.1025 -0.0381 0.2079 +11464TIP3 H156411 4.282 4.216 8.165 -0.3938 0.1118 -1.2744 +11464TIP3 H256412 4.323 4.090 8.091 0.7205 -0.3146 0.0329 +11465TIP3 OH256413 5.732 4.931 9.494 -0.6148 -0.5633 -0.3177 +11465TIP3 H156414 5.713 4.938 9.587 -3.1633 0.4330 -0.8291 +11465TIP3 H256415 5.823 4.902 9.490 -0.3439 -0.3429 2.4541 +11466TIP3 OH256416 1.494 0.094 1.266 -0.6068 -0.2409 0.3158 +11466TIP3 H156417 1.474 0.137 1.349 -1.8098 -0.4855 0.1699 +11466TIP3 H256418 1.433 0.020 1.262 -0.5710 -0.2253 -0.7937 +11467TIP3 OH256419 2.871 7.462 8.953 -0.3590 0.1228 -0.5356 +11467TIP3 H156420 2.904 7.401 9.019 -0.4445 1.4886 0.8458 +11467TIP3 H256421 2.776 7.449 8.953 -0.3093 -0.2558 -0.7958 +11468TIP3 OH256422 6.807 6.989 2.603 0.2916 -0.1098 -0.1100 +11468TIP3 H156423 6.816 6.915 2.544 -0.5604 -1.1973 1.0596 +11468TIP3 H256424 6.801 7.066 2.546 -0.0896 -1.0765 -1.3976 +11469TIP3 OH256425 0.131 0.075 2.848 -0.4350 -0.1606 -0.6866 +11469TIP3 H156426 0.097 0.137 2.912 0.0798 1.2695 -1.7481 +11469TIP3 H256427 0.154 -0.003 2.900 0.0027 0.9544 0.8554 +11470TIP3 OH256428 6.478 6.361 8.306 -0.1480 -0.6071 -0.3379 +11470TIP3 H156429 6.564 6.376 8.345 -0.1104 0.4088 -0.7689 +11470TIP3 H256430 6.425 6.326 8.377 0.4673 -0.7222 0.0781 +11471TIP3 OH256431 3.016 3.381 8.145 0.2733 0.2078 1.2841 +11471TIP3 H156432 2.926 3.414 8.146 -0.3763 -1.5134 2.1961 +11471TIP3 H256433 3.058 3.431 8.075 -1.3815 1.0509 0.8310 +11472TIP3 OH256434 3.610 4.383 8.415 0.0335 0.5037 -0.3177 +11472TIP3 H156435 3.558 4.462 8.398 -1.7818 -0.7143 -0.7281 +11472TIP3 H256436 3.574 4.348 8.497 -0.2180 -0.6610 -0.9053 +11473TIP3 OH256437 2.035 3.091 7.847 -0.2543 -0.1313 -0.2854 +11473TIP3 H156438 2.127 3.078 7.870 0.1593 0.9617 -1.2135 +11473TIP3 H256439 1.986 3.052 7.919 0.9221 -1.4893 -0.1792 +11474TIP3 OH256440 4.407 3.302 9.244 -0.5189 -0.2095 -0.3401 +11474TIP3 H156441 4.453 3.222 9.271 -0.8590 -0.7961 -1.4185 +11474TIP3 H256442 4.350 3.323 9.318 -0.0660 -0.6840 0.1544 +11475TIP3 OH256443 6.703 3.786 0.431 -0.1976 0.0505 0.0214 +11475TIP3 H156444 6.771 3.788 0.499 0.5118 -2.2173 -0.5387 +11475TIP3 H256445 6.743 3.738 0.359 -0.9420 2.3557 -2.0744 +11476TIP3 OH256446 5.920 1.645 8.577 -0.5198 -0.0344 -0.1879 +11476TIP3 H156447 5.939 1.597 8.496 0.7416 -0.3029 0.2524 +11476TIP3 H256448 5.861 1.715 8.550 -0.9568 -0.7540 -1.1552 +11477TIP3 OH256449 3.612 1.045 7.555 -0.2533 0.1607 0.3443 +11477TIP3 H156450 3.566 0.991 7.491 -0.0757 -0.9549 1.1308 +11477TIP3 H256451 3.688 1.079 7.508 -0.9418 0.6181 -0.4661 +11478TIP3 OH256452 0.236 0.090 8.680 -0.2760 -0.5722 0.2153 +11478TIP3 H156453 0.142 0.073 8.672 -0.3003 -0.5084 0.3511 +11478TIP3 H256454 0.264 0.035 8.753 -0.5327 0.6148 1.2423 +11479TIP3 OH256455 4.412 1.834 2.899 -0.1104 -0.6368 0.6431 +11479TIP3 H156456 4.430 1.828 2.993 -1.2744 0.3512 0.9570 +11479TIP3 H256457 4.332 1.885 2.893 -0.6333 -1.5595 -0.8594 +11480TIP3 OH256458 6.579 7.584 1.374 0.1531 -0.0208 -0.1021 +11480TIP3 H156459 6.609 7.496 1.397 1.0413 0.1902 -0.4111 +11480TIP3 H256460 6.607 7.596 1.283 -2.1184 -0.3275 -0.8978 +11481TIP3 OH256461 0.517 5.056 0.362 -0.3739 -0.2361 0.4114 +11481TIP3 H156462 0.558 5.010 0.289 -0.5648 0.6974 -0.3016 +11481TIP3 H256463 0.568 5.029 0.438 -0.4165 -1.5301 0.0094 +11482TIP3 OH256464 5.077 3.102 0.496 0.6626 -0.0814 0.2721 +11482TIP3 H156465 5.100 3.073 0.584 0.0839 -1.9567 -0.1507 +11482TIP3 H256466 5.110 3.033 0.439 -0.2952 0.3648 -0.8514 +11483TIP3 OH256467 5.345 3.864 2.098 -0.6624 0.0363 -0.3316 +11483TIP3 H156468 5.297 3.916 2.163 0.8322 0.7555 0.2489 +11483TIP3 H256469 5.288 3.865 2.021 -1.2215 1.5695 0.0486 +11484TIP3 OH256470 2.644 1.668 0.808 0.1079 -0.1659 0.1893 +11484TIP3 H156471 2.682 1.732 0.868 0.0233 -0.7440 0.8709 +11484TIP3 H256472 2.622 1.593 0.863 -1.6122 -0.0341 -0.2541 +11485TIP3 OH256473 0.773 2.940 1.441 0.2361 0.2736 0.0874 +11485TIP3 H156474 0.753 2.847 1.436 -0.2689 0.3296 0.9538 +11485TIP3 H256475 0.865 2.943 1.469 0.1047 0.0321 0.5554 +11486TIP3 OH256476 6.089 0.714 2.174 -0.3043 -0.8164 -1.0311 +11486TIP3 H156477 6.148 0.651 2.217 1.2836 -1.2770 -3.6110 +11486TIP3 H256478 6.004 0.697 2.213 0.8138 -1.7398 1.2474 +11487TIP3 OH256479 6.750 4.745 7.015 0.0224 0.4345 -0.2753 +11487TIP3 H156480 6.673 4.761 6.961 0.7894 -1.1604 -1.9318 +11487TIP3 H256481 6.825 4.760 6.957 0.9567 0.9930 1.0226 +11488TIP3 OH256482 5.728 1.211 2.227 0.2447 1.2064 -0.3150 +11488TIP3 H156483 5.691 1.180 2.309 -0.0231 1.7373 -0.2299 +11488TIP3 H256484 5.688 1.155 2.160 1.3609 -0.0127 0.0010 +11489TIP3 OH256485 0.127 0.172 9.280 0.1390 -0.3384 0.2978 +11489TIP3 H156486 0.039 0.207 9.268 0.3814 -0.0338 -0.7307 +11489TIP3 H256487 0.116 0.077 9.275 -0.2028 -0.3191 0.6980 +11490TIP3 OH256488 6.360 3.731 7.532 0.1857 -0.0657 -0.4215 +11490TIP3 H156489 6.396 3.697 7.614 0.6626 1.0175 -0.1605 +11490TIP3 H256490 6.279 3.681 7.519 -1.1090 1.2475 1.9016 +11491TIP3 OH256491 3.528 4.254 7.617 0.2667 -0.2345 -0.7427 +11491TIP3 H156492 3.603 4.311 7.600 0.1845 -0.2304 -1.0973 +11491TIP3 H256493 3.562 4.184 7.673 0.1160 0.7894 0.7008 +11492TIP3 OH256494 3.896 1.340 7.707 -0.4752 0.3058 0.0046 +11492TIP3 H156495 3.872 1.432 7.694 -0.7593 0.2740 0.2862 +11492TIP3 H256496 3.868 1.320 7.796 1.1732 0.4392 0.5840 +11493TIP3 OH256497 6.170 6.969 9.554 -0.0988 -0.0039 0.0106 +11493TIP3 H156498 6.101 7.022 9.514 1.2831 0.6376 -1.6130 +11493TIP3 H256499 6.243 7.029 9.566 1.7072 -1.5591 -2.3948 +11494TIP3 OH256500 7.210 1.277 3.143 -0.5480 0.2527 0.1748 +11494TIP3 H156501 7.301 1.288 3.170 0.4761 -1.0234 -2.3904 +11494TIP3 H256502 7.164 1.250 3.222 1.9886 -2.3108 0.9381 +11495TIP3 OH256503 7.357 5.960 0.990 0.0011 0.5748 0.1285 +11495TIP3 H156504 7.435 5.904 0.991 -0.3755 0.0279 -0.4431 +11495TIP3 H256505 7.294 5.916 1.047 0.0541 0.9490 0.4863 +11496TIP3 OH256506 2.911 2.134 2.264 -0.1519 0.1834 0.3331 +11496TIP3 H156507 2.915 2.182 2.347 -1.3779 1.0709 -0.0906 +11496TIP3 H256508 2.954 2.192 2.201 -0.6021 0.2176 0.0528 +11497TIP3 OH256509 2.619 6.035 7.130 0.2330 0.3238 0.1464 +11497TIP3 H156510 2.618 5.956 7.077 -2.6902 0.1554 0.3115 +11497TIP3 H256511 2.574 6.101 7.077 0.9247 1.3418 0.7774 +11498TIP3 OH256512 0.272 3.212 1.974 0.3771 0.4384 0.2019 +11498TIP3 H156513 0.211 3.146 2.008 2.0530 -1.4549 -0.3289 +11498TIP3 H256514 0.349 3.205 2.030 -0.0470 3.2746 1.2998 +11499TIP3 OH256515 2.969 6.044 9.978 -0.3746 0.2253 0.5564 +11499TIP3 H156516 3.021 6.012 10.052 1.5972 0.6795 -0.5797 +11499TIP3 H256517 2.934 6.128 10.009 -0.6242 -0.1716 1.3976 +11500TIP3 OH256518 3.778 0.410 9.728 0.4166 0.4167 0.2308 +11500TIP3 H156519 3.866 0.444 9.715 1.4325 -0.9390 2.9322 +11500TIP3 H256520 3.732 0.481 9.774 -0.0895 1.2703 -1.5033 +11501TIP3 OH256521 0.166 6.984 8.842 -0.7015 -0.3293 -0.4270 +11501TIP3 H156522 0.170 6.893 8.873 3.0745 0.0562 0.7849 +11501TIP3 H256523 0.200 6.980 8.753 0.6238 -0.0404 0.0405 +11502TIP3 OH256524 7.440 5.109 0.174 0.0875 -0.1020 -0.6967 +11502TIP3 H156525 7.436 5.125 0.080 1.2030 1.4306 -0.5090 +11502TIP3 H256526 7.531 5.127 0.198 -0.3637 0.3276 0.8120 +11503TIP3 OH256527 4.056 6.414 8.535 -0.2869 -0.6871 0.4122 +11503TIP3 H156528 4.120 6.474 8.499 -1.5047 -0.3550 -1.3482 +11503TIP3 H256529 4.059 6.338 8.477 -0.9791 -0.9697 0.7273 +11504TIP3 OH256530 5.235 3.709 6.635 0.4387 0.5214 0.6829 +11504TIP3 H156531 5.232 3.619 6.604 -1.3479 -0.2941 2.9645 +11504TIP3 H256532 5.254 3.761 6.556 0.9081 -1.7481 -0.7943 +11505TIP3 OH256533 6.710 0.122 7.235 0.6031 -0.1607 0.3978 +11505TIP3 H156534 6.802 0.116 7.211 1.0339 0.0573 1.8919 +11505TIP3 H256535 6.669 0.167 7.161 1.9059 0.8022 0.2278 +11506TIP3 OH256536 6.451 3.871 0.141 -0.1082 0.0622 -0.2645 +11506TIP3 H156537 6.437 3.777 0.149 0.8813 -0.0553 0.3524 +11506TIP3 H256538 6.514 3.891 0.211 -1.3205 1.4217 0.4784 +11507TIP3 OH256539 4.975 1.735 1.088 0.8302 -0.0997 -0.0108 +11507TIP3 H156540 4.906 1.668 1.098 1.4870 -0.8406 -0.3471 +11507TIP3 H256541 4.964 1.768 0.999 2.1998 -1.7194 -0.8306 +11508TIP3 OH256542 0.360 7.188 0.437 -0.1421 -0.2201 0.0513 +11508TIP3 H156543 0.291 7.223 0.493 -0.6561 -1.2937 0.0961 +11508TIP3 H256544 0.433 7.249 0.449 -0.5397 0.0518 1.2196 +11509TIP3 OH256545 5.231 4.082 6.629 -0.3059 -0.1140 0.8699 +11509TIP3 H156546 5.309 4.135 6.646 -0.4050 -0.3527 2.2277 +11509TIP3 H256547 5.258 4.020 6.561 0.1946 0.8218 0.1909 +11510TIP3 OH256548 1.534 4.524 6.395 0.2549 0.1632 0.1297 +11510TIP3 H156549 1.479 4.585 6.346 -0.1986 0.4737 0.9988 +11510TIP3 H256550 1.514 4.438 6.358 0.6013 0.4742 -0.8334 +11511TIP3 OH256551 4.662 3.420 1.478 -0.3472 -0.8180 0.2239 +11511TIP3 H156552 4.606 3.488 1.516 -0.7289 -0.6136 -0.6752 +11511TIP3 H256553 4.604 3.373 1.417 0.4949 -0.4856 -0.8710 +11512TIP3 OH256554 6.403 5.616 2.378 0.1902 0.4345 -0.3470 +11512TIP3 H156555 6.453 5.691 2.412 0.0257 0.4918 -0.2291 +11512TIP3 H256556 6.349 5.588 2.452 1.2572 -0.6672 0.0243 +11513TIP3 OH256557 7.455 5.818 8.059 -0.1263 -0.1331 0.5313 +11513TIP3 H156558 7.479 5.806 8.151 -0.5406 -0.5273 0.5920 +11513TIP3 H256559 7.392 5.748 8.041 1.2766 -1.2059 -0.5445 +11514TIP3 OH256560 7.402 1.287 7.640 -0.0396 0.4085 0.2230 +11514TIP3 H156561 7.327 1.341 7.614 -0.6148 0.1775 1.3042 +11514TIP3 H256562 7.426 1.239 7.561 -1.3327 0.1569 -0.0441 +11515TIP3 OH256563 4.762 2.779 8.391 -0.3913 -0.5905 -0.2287 +11515TIP3 H156564 4.808 2.811 8.469 0.0428 0.2731 -0.8269 +11515TIP3 H256565 4.706 2.852 8.364 0.7193 -0.2228 -1.6943 +11516TIP3 OH256566 3.502 7.574 8.783 0.5099 -0.1677 0.1461 +11516TIP3 H156567 3.577 7.520 8.759 0.7761 -1.0049 2.5579 +11516TIP3 H256568 3.531 7.620 8.862 -0.9031 0.9212 0.0702 +11517TIP3 OH256569 3.445 3.204 9.804 -0.4311 -0.0189 -0.1566 +11517TIP3 H156570 3.440 3.299 9.797 2.0656 0.1613 -0.4085 +11517TIP3 H256571 3.534 3.183 9.777 0.3676 -2.0614 3.4621 +11518TIP3 OH256572 5.528 6.103 1.820 0.3240 -0.2166 -0.0722 +11518TIP3 H156573 5.489 6.164 1.882 -0.3045 -1.3837 0.7075 +11518TIP3 H256574 5.578 6.042 1.874 -0.5794 -1.5007 -0.6438 +11519TIP3 OH256575 2.867 3.709 9.602 0.1274 0.5226 0.4024 +11519TIP3 H156576 2.804 3.754 9.546 -1.4997 -2.0913 -0.0248 +11519TIP3 H256577 2.937 3.773 9.615 -1.5259 2.7661 -0.9513 +11520TIP3 OH256578 6.753 2.530 8.539 0.8063 0.6756 0.0186 +11520TIP3 H156579 6.670 2.516 8.583 1.8559 -0.9451 1.6216 +11520TIP3 H256580 6.734 2.596 8.472 -1.8033 0.1139 0.1035 +11521TIP3 OH256581 2.216 6.053 2.229 -0.1452 -0.2789 0.7134 +11521TIP3 H156582 2.203 6.042 2.323 -1.2148 1.1993 0.7752 +11521TIP3 H256583 2.298 6.102 2.222 0.4498 -1.2224 0.7958 +11522TIP3 OH256584 6.512 0.604 3.607 0.0979 -0.3296 0.3920 +11522TIP3 H156585 6.426 0.597 3.565 1.2710 2.1631 -2.8988 +11522TIP3 H256586 6.528 0.518 3.644 -2.9701 -1.4610 -0.6023 +11523TIP3 OH256587 5.475 4.386 2.051 -0.0569 -0.5649 0.0557 +11523TIP3 H156588 5.519 4.471 2.051 1.6194 -1.2761 3.1608 +11523TIP3 H256589 5.519 4.335 1.983 0.6418 0.2738 -0.1238 +11524TIP3 OH256590 6.032 6.565 0.327 0.5363 0.0396 0.0716 +11524TIP3 H156591 6.086 6.491 0.298 0.5578 0.5112 -1.1263 +11524TIP3 H256592 5.953 6.525 0.362 0.9500 -0.5839 0.3161 +11525TIP3 OH256593 1.793 6.541 6.524 -0.1726 0.3758 -0.0420 +11525TIP3 H156594 1.828 6.623 6.491 -1.0970 0.2338 -1.4690 +11525TIP3 H256595 1.870 6.486 6.539 0.3453 0.8737 -0.8263 +11526TIP3 OH256596 7.592 4.744 7.024 -0.2165 -0.3017 -0.8418 +11526TIP3 H156597 7.508 4.698 7.026 -0.3532 -0.0613 0.9178 +11526TIP3 H256598 7.570 4.832 6.994 -0.4280 -0.5119 -1.3196 +11527TIP3 OH256599 3.042 1.831 9.945 -0.2592 1.0674 -0.0371 +11527TIP3 H156600 3.004 1.756 9.899 2.3274 0.6355 -1.6391 +11527TIP3 H256601 3.136 1.819 9.938 0.2825 4.5381 -0.4499 +11528TIP3 OH256602 7.580 1.308 6.956 -0.5033 -0.3561 1.1802 +11528TIP3 H156603 7.640 1.304 6.881 -0.5281 0.7767 1.0787 +11528TIP3 H256604 7.521 1.233 6.944 -2.6174 1.5410 -1.8029 +11529TIP3 OH256605 6.360 1.591 9.759 -0.5989 -0.2470 -0.3579 +11529TIP3 H156606 6.271 1.554 9.754 -0.7756 0.0505 0.5283 +11529TIP3 H256607 6.347 1.681 9.788 -0.0985 0.2674 -1.6578 +11530TIP3 OH256608 5.740 7.393 2.421 -0.1187 -0.7222 -0.8337 +11530TIP3 H156609 5.646 7.391 2.401 -0.4255 0.0715 0.3699 +11530TIP3 H256610 5.772 7.474 2.382 -0.3977 0.0507 0.4625 +11531TIP3 OH256611 4.244 7.083 2.412 -0.2222 -0.1699 -0.5565 +11531TIP3 H156612 4.313 7.018 2.430 -1.3559 -0.7148 2.4839 +11531TIP3 H256613 4.171 7.031 2.380 0.0561 0.1197 -1.6749 +11532TIP3 OH256614 1.383 0.186 9.105 0.2180 0.0376 -0.3008 +11532TIP3 H156615 1.392 0.273 9.064 0.5806 0.7880 1.2904 +11532TIP3 H256616 1.473 0.154 9.113 0.0521 -0.7245 -1.3324 +11533TIP3 OH256617 0.935 2.270 6.790 -0.5747 0.0105 -0.1947 +11533TIP3 H156618 1.027 2.294 6.784 -0.8666 0.9882 -1.0094 +11533TIP3 H256619 0.889 2.353 6.802 -1.2857 -0.5424 1.1606 +11534TIP3 OH256620 6.729 6.224 0.245 0.1696 0.0554 -0.2247 +11534TIP3 H156621 6.812 6.177 0.250 -0.4014 -1.3395 -2.3356 +11534TIP3 H256622 6.664 6.157 0.223 -1.0954 1.4570 -1.0527 +11535TIP3 OH256623 3.675 0.955 8.119 0.0382 -0.1895 0.0461 +11535TIP3 H156624 3.672 0.941 8.024 0.9766 1.3295 -0.2419 +11535TIP3 H256625 3.594 1.004 8.138 1.1362 1.9708 -0.4830 +11536TIP3 OH256626 5.451 5.925 2.690 -0.0988 0.3683 -0.1200 +11536TIP3 H156627 5.443 6.016 2.664 1.7229 0.6629 0.2278 +11536TIP3 H256628 5.442 5.927 2.785 -1.9955 -0.1025 -0.2459 +11537TIP3 OH256629 6.655 2.529 7.370 0.5473 -1.0234 -0.4716 +11537TIP3 H156630 6.731 2.564 7.416 1.1501 -2.5649 -0.2327 +11537TIP3 H256631 6.686 2.516 7.280 0.2706 -0.7399 -0.6073 +11538TIP3 OH256632 6.164 5.579 1.134 -0.5341 -0.0722 0.2276 +11538TIP3 H156633 6.075 5.588 1.170 -0.9768 -0.9257 -0.6085 +11538TIP3 H256634 6.168 5.489 1.104 0.5015 0.0731 -0.0904 +11539TIP3 OH256635 1.773 2.366 9.358 0.0611 -0.6853 -0.5248 +11539TIP3 H156636 1.867 2.360 9.343 0.4336 0.6611 1.0561 +11539TIP3 H256637 1.758 2.312 9.436 -0.4054 -0.5579 -0.5266 +11540TIP3 OH256638 4.684 2.280 1.002 0.3665 -0.2865 0.6905 +11540TIP3 H156639 4.594 2.313 1.009 0.8831 1.0043 1.5393 +11540TIP3 H256640 4.699 2.234 1.084 0.6209 -0.1211 0.7380 +11541TIP3 OH256641 4.901 3.146 2.256 0.1795 0.2500 -0.2036 +11541TIP3 H156642 4.922 3.227 2.209 -1.2463 -0.1049 -1.5347 +11541TIP3 H256643 4.807 3.155 2.276 0.4201 -0.2805 1.2865 +11542TIP3 OH256644 6.722 4.662 1.623 -0.7469 -0.2802 -0.0285 +11542TIP3 H156645 6.804 4.614 1.635 -0.9726 -0.3657 1.2448 +11542TIP3 H256646 6.674 4.610 1.557 -0.7934 -1.5800 0.9877 +11543TIP3 OH256647 0.692 4.705 2.443 -0.0044 -0.2233 0.0740 +11543TIP3 H156648 0.778 4.689 2.403 -1.2283 -1.4898 -2.2609 +11543TIP3 H256649 0.657 4.617 2.458 -0.0991 0.2165 3.0641 +11544TIP3 OH256650 5.454 3.448 1.775 0.1881 -0.1266 0.0364 +11544TIP3 H156651 5.491 3.536 1.762 -0.0030 -0.0131 0.2509 +11544TIP3 H256652 5.530 3.393 1.796 0.2816 0.0283 0.1083 +11545TIP3 OH256653 0.188 0.752 0.674 -0.3746 0.3825 -0.6322 +11545TIP3 H156654 0.210 0.804 0.752 2.4680 -1.4581 -0.0557 +11545TIP3 H256655 0.180 0.662 0.707 -1.0869 -0.1593 -2.1906 +11546TIP3 OH256656 0.402 3.476 8.451 0.1689 0.6164 0.9374 +11546TIP3 H156657 0.492 3.459 8.424 0.2830 -2.0956 2.6788 +11546TIP3 H256658 0.376 3.552 8.399 1.7696 -1.4194 -3.3690 +11547TIP3 OH256659 1.378 4.209 8.737 0.7974 -0.6473 -0.2769 +11547TIP3 H156660 1.389 4.287 8.791 -0.7286 -0.9057 0.4625 +11547TIP3 H256661 1.372 4.137 8.799 0.0404 -1.0767 -0.8335 +11548TIP3 OH256662 6.411 2.148 7.208 -0.1628 0.0571 0.4736 +11548TIP3 H156663 6.452 2.062 7.208 -0.3225 -0.0325 -0.4459 +11548TIP3 H256664 6.331 2.136 7.158 -0.3504 0.6670 0.6227 +11549TIP3 OH256665 4.635 6.750 0.503 0.5895 0.1128 0.7382 +11549TIP3 H156666 4.694 6.683 0.467 3.1613 2.0822 1.0616 +11549TIP3 H256667 4.605 6.798 0.426 0.0535 -0.3522 0.6481 +11550TIP3 OH256668 0.990 7.557 6.956 -0.4985 -0.5940 0.2142 +11550TIP3 H156669 1.028 7.481 7.000 -0.4594 -1.1920 -0.8100 +11550TIP3 H256670 1.055 7.626 6.967 0.2674 -1.2108 -0.3293 +11551TIP3 OH256671 2.406 6.701 8.181 0.7218 -0.2186 -0.3058 +11551TIP3 H156672 2.469 6.727 8.248 -0.8601 -0.7126 1.4711 +11551TIP3 H256673 2.444 6.731 8.099 2.9691 0.0120 0.7403 +11552TIP3 OH256674 3.142 3.734 7.856 0.3322 -0.3885 -0.0937 +11552TIP3 H156675 3.144 3.640 7.875 -1.1897 -0.6319 -0.9711 +11552TIP3 H256676 3.212 3.770 7.910 2.7353 -2.3597 -1.6692 +11553TIP3 OH256677 0.582 2.289 2.862 0.2725 0.1945 -0.5321 +11553TIP3 H156678 0.635 2.359 2.899 0.7319 -0.4325 0.0176 +11553TIP3 H256679 0.646 2.225 2.830 -0.1237 -0.7919 0.5624 +11554TIP3 OH256680 3.708 0.493 3.180 -0.2004 -0.2593 -0.0299 +11554TIP3 H156681 3.770 0.495 3.107 -0.2734 -0.8597 -0.1125 +11554TIP3 H256682 3.626 0.524 3.142 -0.0511 0.1552 -0.0171 +11555TIP3 OH256683 7.218 2.113 7.730 0.0639 0.3050 -0.0068 +11555TIP3 H156684 7.180 2.169 7.663 -0.6582 -0.7504 -0.5086 +11555TIP3 H256685 7.282 2.060 7.683 -1.0857 -1.0714 -0.0680 +11556TIP3 OH256686 4.053 0.196 8.100 0.8031 -0.6330 -0.1621 +11556TIP3 H156687 4.121 0.131 8.085 1.5987 0.2757 -0.6358 +11556TIP3 H256688 4.095 0.280 8.079 -0.0200 0.0860 0.9685 +11557TIP3 OH256689 6.104 7.432 8.501 0.1060 -0.2888 0.2123 +11557TIP3 H156690 6.147 7.492 8.562 -0.4948 -0.2309 0.5841 +11557TIP3 H256691 6.140 7.346 8.522 2.0247 0.0728 -1.2404 +11558TIP3 OH256692 6.297 5.767 2.949 0.8857 0.3409 -0.1388 +11558TIP3 H156693 6.331 5.856 2.961 -0.5822 0.6410 2.9607 +11558TIP3 H256694 6.207 5.780 2.918 0.1545 0.1165 1.7098 +11559TIP3 OH256695 0.638 5.487 8.574 0.4474 -0.1036 -0.0356 +11559TIP3 H156696 0.659 5.579 8.562 -0.3164 0.3199 1.6712 +11559TIP3 H256697 0.719 5.448 8.608 1.4906 -0.5860 -2.8358 +11560TIP3 OH256698 3.345 1.081 0.492 -0.5291 -0.4854 0.2593 +11560TIP3 H156699 3.259 1.122 0.487 0.0719 0.8888 0.8300 +11560TIP3 H256700 3.397 1.140 0.546 1.5479 0.0860 -2.1641 +11561TIP3 OH256701 6.918 1.054 0.040 -0.1156 0.3384 -0.2837 +11561TIP3 H156702 6.886 1.143 0.050 -0.1208 0.2288 0.8493 +11561TIP3 H256703 6.883 1.007 0.116 0.4586 -0.4535 -0.4911 +11562TIP3 OH256704 4.133 1.486 7.267 -0.1813 -0.0996 -0.9472 +11562TIP3 H156705 4.130 1.497 7.172 -1.3929 -1.3892 -1.1041 +11562TIP3 H256706 4.224 1.501 7.291 0.3501 -0.7526 -2.4543 +11563TIP3 OH256707 1.865 6.181 0.384 -0.2301 -0.1893 -0.0024 +11563TIP3 H156708 1.937 6.188 0.447 -0.0701 1.1416 -0.3039 +11563TIP3 H256709 1.826 6.095 0.401 2.7525 -1.9186 -1.2612 +11564TIP3 OH256710 2.641 0.170 2.287 -0.0935 -0.0716 0.1129 +11564TIP3 H156711 2.597 0.085 2.285 0.1071 -0.1756 0.0296 +11564TIP3 H256712 2.625 0.204 2.376 0.8017 -0.7272 0.5462 +11565TIP3 OH256713 2.318 0.520 7.430 0.1871 -0.2231 -0.7995 +11565TIP3 H156714 2.255 0.541 7.360 0.8651 0.4378 -1.2199 +11565TIP3 H256715 2.344 0.430 7.411 0.5033 0.0080 -1.5273 +11566TIP3 OH256716 2.564 5.886 8.232 0.3276 0.1946 -0.0501 +11566TIP3 H156717 2.648 5.892 8.186 0.9105 0.6783 1.0586 +11566TIP3 H256718 2.557 5.968 8.280 -0.8867 0.2448 -0.2830 +11567TIP3 OH256719 5.474 7.325 2.041 0.1506 0.5082 0.3590 +11567TIP3 H156720 5.383 7.327 2.012 -0.1296 0.4928 1.2264 +11567TIP3 H256721 5.525 7.330 1.960 -0.6064 -0.9697 -0.2506 +11568TIP3 OH256722 6.986 0.504 8.456 0.2798 -0.1490 0.1178 +11568TIP3 H156723 6.991 0.566 8.529 1.0624 -0.7579 0.6038 +11568TIP3 H256724 7.071 0.461 8.456 0.0193 -0.6802 -0.6937 +11569TIP3 OH256725 6.923 6.957 1.614 0.5244 0.2608 0.7643 +11569TIP3 H156726 6.872 6.894 1.665 -1.1086 0.9361 0.0481 +11569TIP3 H256727 7.004 6.910 1.592 -0.0039 -1.0555 1.4946 +11570TIP3 OH256728 4.443 2.226 0.018 -0.2184 -0.1402 -0.0215 +11570TIP3 H156729 4.461 2.227 -0.076 2.5840 -0.7882 0.3961 +11570TIP3 H256730 4.465 2.137 0.046 1.6567 0.7324 1.5806 +11571TIP3 OH256731 5.414 6.827 2.564 -0.6452 0.5815 0.4131 +11571TIP3 H156732 5.393 6.735 2.545 0.0610 0.3380 0.7797 +11571TIP3 H256733 5.400 6.836 2.658 -2.2370 1.2760 0.1472 +11572TIP3 OH256734 6.157 3.303 0.071 -0.7924 -0.4805 0.0963 +11572TIP3 H156735 6.124 3.356 -0.002 0.8709 0.7182 0.1851 +11572TIP3 H256736 6.108 3.335 0.147 -0.1405 0.6360 0.0696 +11573TIP3 OH256737 3.143 7.453 7.430 -0.1947 0.2486 -0.9067 +11573TIP3 H156738 3.149 7.411 7.344 -0.4633 -2.1237 0.1753 +11573TIP3 H256739 3.049 7.460 7.447 -0.1359 -0.2422 -0.3691 +11574TIP3 OH256740 0.306 7.332 0.722 -0.0565 -0.3569 0.5833 +11574TIP3 H156741 0.252 7.285 0.786 -1.6565 -1.2675 -1.3258 +11574TIP3 H256742 0.373 7.269 0.696 -0.3986 -0.5602 0.1870 +11575TIP3 OH256743 6.728 3.607 1.372 -0.1267 0.5473 -0.4852 +11575TIP3 H156744 6.651 3.608 1.315 -1.9039 2.1898 1.7473 +11575TIP3 H256745 6.773 3.689 1.353 -1.1383 1.4690 0.8681 +11576TIP3 OH256746 4.669 7.422 9.046 -0.8579 -0.3239 -0.8022 +11576TIP3 H156747 4.717 7.414 8.963 -0.8367 1.6054 -1.0149 +11576TIP3 H256748 4.586 7.462 9.021 -1.7849 -1.7756 -0.1591 +11577TIP3 OH256749 5.871 2.887 9.283 -0.2148 -0.3624 0.7943 +11577TIP3 H156750 5.868 2.796 9.312 3.4802 -0.7806 0.2821 +11577TIP3 H256751 5.882 2.881 9.188 -0.8823 0.7060 0.6310 +11578TIP3 OH256752 7.251 7.519 9.194 -0.2011 -0.0644 0.2531 +11578TIP3 H156753 7.313 7.535 9.123 -0.1461 0.1335 0.3426 +11578TIP3 H256754 7.191 7.453 9.160 1.0909 -1.5834 0.7573 +11579TIP3 OH256755 6.570 7.046 7.380 0.2266 0.8766 0.1851 +11579TIP3 H156756 6.520 7.106 7.325 1.3795 2.2462 0.5794 +11579TIP3 H256757 6.654 7.035 7.334 0.5012 0.5631 0.7461 +11580TIP3 OH256758 0.529 7.443 9.060 -0.7724 0.6577 0.1021 +11580TIP3 H156759 0.618 7.409 9.056 -0.4862 1.4337 -0.3625 +11580TIP3 H256760 0.539 7.531 9.097 -1.1617 1.3559 -1.3959 +11581TIP3 OH256761 0.169 5.682 7.724 -0.1268 0.3161 0.6396 +11581TIP3 H156762 0.215 5.694 7.808 0.4434 1.5394 0.1739 +11581TIP3 H256763 0.237 5.695 7.658 -0.6408 -0.3357 -0.0210 +11582TIP3 OH256764 0.606 7.381 9.352 0.0554 0.1554 0.6589 +11582TIP3 H156765 0.583 7.427 9.432 1.8914 1.0659 0.7195 +11582TIP3 H256766 0.700 7.398 9.341 0.1297 -1.0789 -0.9536 +11583TIP3 OH256767 6.782 3.108 7.212 0.4424 0.3775 -0.8905 +11583TIP3 H156768 6.786 3.187 7.267 0.2412 0.4853 -1.0279 +11583TIP3 H256769 6.735 3.136 7.133 0.0847 0.0379 -0.8003 +11584TIP3 OH256770 4.827 3.107 8.206 -0.3840 -0.5328 0.1950 +11584TIP3 H156771 4.884 3.140 8.276 -0.4238 -1.5458 0.7165 +11584TIP3 H256772 4.747 3.159 8.215 -0.0806 -0.0814 0.3595 +11585TIP3 OH256773 6.468 1.800 2.408 0.3428 0.0096 0.1430 +11585TIP3 H156774 6.541 1.749 2.373 0.4280 -0.5416 1.0970 +11585TIP3 H256775 6.509 1.864 2.466 0.1408 0.3697 -0.1059 +11586TIP3 OH256776 0.620 7.020 2.048 0.4843 0.2107 -0.1322 +11586TIP3 H156777 0.595 7.107 2.017 0.1640 0.0366 -0.3657 +11586TIP3 H256778 0.683 6.989 1.984 0.5389 0.2389 -0.0919 +11587TIP3 OH256779 6.058 5.103 1.502 -0.4677 -0.1366 0.1969 +11587TIP3 H156780 6.004 5.044 1.450 0.4318 -2.8786 2.1404 +11587TIP3 H256781 6.148 5.086 1.474 -0.3003 2.0751 -0.8057 +11588TIP3 OH256782 4.525 0.857 3.021 0.1054 -0.4528 0.5467 +11588TIP3 H156783 4.518 0.866 3.117 -1.2090 -2.7576 0.7408 +11588TIP3 H256784 4.476 0.778 3.001 -0.8987 0.7462 -2.2406 +11589TIP3 OH256785 4.764 0.177 2.310 0.5878 0.0164 -0.0808 +11589TIP3 H156786 4.683 0.223 2.332 0.7150 0.1602 0.0942 +11589TIP3 H256787 4.799 0.148 2.395 0.7670 0.0394 -0.1460 +11590TIP3 OH256788 1.293 6.256 7.467 0.8705 -0.4775 0.1113 +11590TIP3 H156789 1.322 6.216 7.549 1.4682 -0.2060 0.0356 +11590TIP3 H256790 1.200 6.231 7.460 0.7373 -0.2734 1.0078 +11591TIP3 OH256791 2.889 2.265 7.568 0.3301 0.1072 -0.2925 +11591TIP3 H156792 2.855 2.285 7.655 0.6738 -1.8023 0.3057 +11591TIP3 H256793 2.953 2.196 7.582 1.5315 0.8333 -1.9008 +11592TIP3 OH256794 3.090 5.153 1.273 0.2694 0.3840 0.5832 +11592TIP3 H156795 3.125 5.172 1.360 2.2187 -1.6952 0.3497 +11592TIP3 H256796 3.007 5.109 1.290 0.0302 1.0949 1.3342 +11593TIP3 OH256797 4.650 5.080 1.690 -0.9095 0.0656 0.3014 +11593TIP3 H156798 4.642 5.011 1.756 -3.3047 -0.9533 -0.9535 +11593TIP3 H256799 4.600 5.048 1.615 -1.7109 2.9485 -0.5313 +11594TIP3 OH256800 5.983 0.089 7.727 0.1083 -0.3517 0.3826 +11594TIP3 H156801 5.999 0.037 7.648 -0.6073 -0.1977 0.1237 +11594TIP3 H256802 6.070 0.103 7.765 0.2407 -2.6780 1.0918 +11595TIP3 OH256803 4.459 1.992 7.130 -0.0238 0.8309 -1.2627 +11595TIP3 H156804 4.482 2.085 7.126 1.5863 0.4097 -4.0032 +11595TIP3 H256805 4.529 1.952 7.182 1.4880 0.6422 -3.3525 +11596TIP3 OH256806 3.514 5.705 1.690 -0.3064 -0.2077 0.2274 +11596TIP3 H156807 3.511 5.790 1.648 0.3562 0.2978 1.1658 +11596TIP3 H256808 3.584 5.712 1.755 -0.9579 -1.1136 1.0730 +11597TIP3 OH256809 4.372 3.158 1.824 0.6908 0.0143 0.5176 +11597TIP3 H156810 4.458 3.116 1.821 0.7279 0.1409 -0.5788 +11597TIP3 H256811 4.357 3.189 1.735 0.4260 1.8370 1.1513 +11598TIP3 OH256812 5.702 1.233 1.378 0.0470 0.2482 0.6635 +11598TIP3 H156813 5.756 1.311 1.393 -0.1494 0.7207 -0.8998 +11598TIP3 H256814 5.660 1.216 1.463 -1.6569 3.1950 0.5552 +11599TIP3 OH256815 0.050 7.044 7.372 0.3821 -0.4642 0.1416 +11599TIP3 H156816 -0.043 7.065 7.387 0.2488 -0.4992 -0.5763 +11599TIP3 H256817 0.091 7.054 7.458 -0.0287 0.8850 0.2068 +11600TIP3 OH256818 3.517 2.710 8.503 -0.2825 0.3136 0.1089 +11600TIP3 H156819 3.501 2.804 8.514 2.0875 0.5682 2.1700 +11600TIP3 H256820 3.460 2.668 8.568 -0.1218 0.4624 0.3474 +11601TIP3 OH256821 2.505 1.840 2.179 0.8922 0.0288 -0.1799 +11601TIP3 H156822 2.553 1.905 2.231 -1.7196 1.2518 0.8518 +11601TIP3 H256823 2.433 1.812 2.235 -1.3288 0.4598 -2.6217 +11602TIP3 OH256824 6.110 6.799 3.080 0.0898 -0.3746 -0.0961 +11602TIP3 H156825 6.166 6.769 3.152 1.0070 -0.1034 -0.6665 +11602TIP3 H256826 6.104 6.894 3.093 0.9172 -0.2073 -0.7934 +11603TIP3 OH256827 7.287 3.150 0.321 0.4684 -0.3939 -0.0122 +11603TIP3 H156828 7.234 3.086 0.369 0.5376 -0.3159 0.1726 +11603TIP3 H256829 7.260 3.142 0.230 -1.1543 0.8742 0.3106 +11604TIP3 OH256830 1.083 7.416 6.711 0.2624 -0.1511 0.0590 +11604TIP3 H156831 1.021 7.435 6.781 -0.8606 2.4850 -1.4830 +11604TIP3 H256832 1.028 7.392 6.636 1.2957 -0.8906 -0.4940 +11605TIP3 OH256833 0.917 6.216 8.105 0.2314 -0.0183 -0.1211 +11605TIP3 H156834 0.838 6.162 8.096 0.4329 -0.4547 0.6461 +11605TIP3 H256835 0.896 6.278 8.175 -0.0707 1.0639 -1.1249 +11606TIP3 OH256836 6.635 7.370 2.899 0.2724 -0.5424 -0.1280 +11606TIP3 H156837 6.647 7.284 2.939 0.5760 -1.3844 -1.9305 +11606TIP3 H256838 6.557 7.361 2.845 -1.0503 1.0346 1.3996 +11607TIP3 OH256839 7.235 1.162 6.466 0.5020 -0.4533 0.1181 +11607TIP3 H156840 7.142 1.188 6.465 0.7142 0.3241 -0.5676 +11607TIP3 H256841 7.246 1.111 6.385 0.4418 -1.4285 0.7124 +11608TIP3 OH256842 0.410 0.318 3.493 0.3059 -0.2265 0.1723 +11608TIP3 H156843 0.493 0.335 3.538 0.4116 -0.0117 -0.0991 +11608TIP3 H256844 0.416 0.226 3.465 -0.3894 -0.8294 1.8935 +11609TIP3 OH256845 2.725 0.425 9.110 0.6811 -0.0308 -0.5767 +11609TIP3 H156846 2.817 0.414 9.087 0.7110 1.3812 -1.2268 +11609TIP3 H256847 2.704 0.514 9.083 -1.3256 -0.8486 -1.9583 +11610TIP3 OH256848 3.909 3.006 9.519 0.1882 0.3039 -0.2904 +11610TIP3 H156849 3.839 2.988 9.456 -0.8534 -0.2495 0.9979 +11610TIP3 H256850 3.915 2.927 9.572 0.8048 0.9073 0.5629 +11611TIP3 OH256851 0.338 3.594 0.436 0.5001 -0.2704 -0.1860 +11611TIP3 H156852 0.388 3.644 0.371 -1.4634 -1.9162 -3.2571 +11611TIP3 H256853 0.290 3.660 0.486 0.8648 1.0777 -1.5379 +11612TIP3 OH256854 1.718 1.872 1.157 0.3767 -0.1540 -0.2248 +11612TIP3 H156855 1.757 1.878 1.070 1.2318 -1.0150 0.0825 +11612TIP3 H256856 1.637 1.822 1.144 0.4583 -0.2029 -0.5360 +11613TIP3 OH256857 4.165 1.747 7.716 0.8348 -0.0199 -0.3082 +11613TIP3 H156858 4.224 1.795 7.773 -1.2318 0.2167 1.7591 +11613TIP3 H256859 4.094 1.808 7.696 -1.4481 -1.7456 1.7327 +11614TIP3 OH256860 0.409 4.763 8.135 0.0853 0.1916 0.1918 +11614TIP3 H156861 0.334 4.809 8.172 0.3541 0.2166 0.7198 +11614TIP3 H256862 0.448 4.826 8.074 1.5135 1.4031 2.2257 +11615TIP3 OH256863 0.857 6.006 7.751 -0.1094 -0.5152 -0.1515 +11615TIP3 H156864 0.850 6.039 7.661 0.2189 0.8830 0.3060 +11615TIP3 H256865 0.935 6.049 7.786 -1.3655 0.6068 1.4393 +11616TIP3 OH256866 1.604 1.858 2.476 -0.3953 0.0851 0.4709 +11616TIP3 H156867 1.575 1.830 2.562 -0.9121 -0.4691 0.1246 +11616TIP3 H256868 1.693 1.825 2.468 -0.6412 -0.5813 0.4651 +11617TIP3 OH256869 4.158 3.561 6.376 0.0908 -0.1702 0.2498 +11617TIP3 H156870 4.142 3.470 6.398 1.2900 -0.8498 -1.4703 +11617TIP3 H256871 4.231 3.587 6.432 -1.7392 0.5192 2.4404 +11618TIP3 OH256872 0.690 5.506 1.738 -0.1935 -0.4556 -0.5505 +11618TIP3 H156873 0.676 5.435 1.800 0.0593 -0.7417 -0.8182 +11618TIP3 H256874 0.705 5.583 1.793 -0.6915 -0.5555 -0.2572 +11619TIP3 OH256875 7.012 2.139 1.496 -0.4412 -0.0344 0.4639 +11619TIP3 H156876 6.987 2.086 1.571 -0.4279 1.1518 1.3377 +11619TIP3 H256877 6.934 2.191 1.477 -1.3922 -2.1198 -2.0394 +11620TIP3 OH256878 6.448 4.913 0.900 -0.7512 -0.1203 0.1547 +11620TIP3 H156879 6.461 4.943 0.809 0.4770 1.7519 0.8804 +11620TIP3 H256880 6.535 4.921 0.939 -1.1357 -1.5159 1.3560 +11621TIP3 OH256881 3.812 7.091 1.748 0.3430 -0.1916 -0.0654 +11621TIP3 H156882 3.826 7.105 1.842 2.2984 -0.1315 -0.3178 +11621TIP3 H256883 3.724 7.053 1.742 -0.8257 2.0316 1.5655 +11622TIP3 OH256884 4.294 2.185 2.843 -0.0343 -0.1798 -0.6425 +11622TIP3 H156885 4.325 2.226 2.924 -2.5090 -0.6803 0.6741 +11622TIP3 H256886 4.274 2.095 2.868 -2.4098 0.0869 -1.2976 +11623TIP3 OH256887 6.595 3.180 6.474 -0.4565 -0.2004 -0.4122 +11623TIP3 H156888 6.660 3.116 6.446 0.2808 0.1978 0.3513 +11623TIP3 H256889 6.524 3.173 6.410 -0.2552 -1.5652 -0.5005 +11624TIP3 OH256890 1.431 1.435 9.310 -0.3573 0.3577 -0.3463 +11624TIP3 H156891 1.381 1.354 9.305 -1.1474 0.8859 -1.8602 +11624TIP3 H256892 1.420 1.465 9.400 0.8651 -1.7337 0.5663 +11625TIP3 OH256893 7.060 5.748 2.396 -0.3006 -0.0941 0.9840 +11625TIP3 H156894 7.099 5.749 2.483 1.1939 3.2912 0.4393 +11625TIP3 H256895 6.979 5.798 2.405 0.4589 1.3283 0.2799 +11626TIP3 OH256896 0.074 4.804 2.087 0.3637 -0.6683 -0.1743 +11626TIP3 H156897 0.022 4.729 2.059 1.2891 -1.9017 1.2384 +11626TIP3 H256898 0.116 4.836 2.007 -1.0951 -0.7822 -1.0196 +11627TIP3 OH256899 2.616 0.864 1.614 0.5916 0.0173 -0.1141 +11627TIP3 H156900 2.527 0.861 1.578 0.4276 -1.1458 0.3289 +11627TIP3 H256901 2.611 0.928 1.685 0.1180 0.0191 -0.1407 +11628TIP3 OH256902 5.454 0.427 7.090 0.5372 0.2262 0.5380 +11628TIP3 H156903 5.539 0.402 7.055 0.9815 1.8494 0.3389 +11628TIP3 H256904 5.420 0.348 7.131 2.4081 -0.2964 1.1757 +11629TIP3 OH256905 6.915 0.986 0.852 0.7650 0.1553 0.1207 +11629TIP3 H156906 6.864 1.059 0.816 0.1366 0.8504 2.2540 +11629TIP3 H256907 6.866 0.908 0.827 0.9693 0.4967 -1.4417 +11630TIP3 OH256908 0.803 0.295 1.691 0.5052 0.4025 0.2885 +11630TIP3 H156909 0.847 0.254 1.766 1.3737 0.3578 -0.2364 +11630TIP3 H256910 0.718 0.251 1.686 1.7106 -1.9516 -0.7744 +11631TIP3 OH256911 6.076 6.980 0.361 -0.2147 -0.1561 0.4070 +11631TIP3 H156912 6.083 7.023 0.276 0.9708 -0.1798 0.4784 +11631TIP3 H256913 6.146 6.915 0.361 -0.8485 -0.8633 1.0053 +11632TIP3 OH256914 5.188 5.647 8.550 0.0323 0.4466 -0.2616 +11632TIP3 H156915 5.150 5.562 8.530 -1.1133 0.9173 -0.1397 +11632TIP3 H256916 5.173 5.659 8.644 4.8851 -1.5107 1.1099 +11633TIP3 OH256917 0.245 0.485 1.494 0.1408 -0.0728 -0.0071 +11633TIP3 H156918 0.305 0.546 1.538 -0.5102 -0.4887 1.5248 +11633TIP3 H256919 0.166 0.536 1.478 0.3732 0.0750 -0.7145 +11634TIP3 OH256920 4.524 0.215 2.841 -0.0944 0.7294 -0.3207 +11634TIP3 H156921 4.540 0.137 2.895 1.7834 -0.3208 -2.2311 +11634TIP3 H256922 4.488 0.180 2.759 0.1790 1.9184 -0.9718 +11635TIP3 OH256923 5.650 3.761 9.635 0.2459 -0.3283 -0.6222 +11635TIP3 H156924 5.677 3.789 9.547 -0.1618 -0.6968 -0.8687 +11635TIP3 H256925 5.582 3.696 9.619 -0.0964 -0.1194 -0.0234 +11636TIP3 OH256926 0.287 2.842 2.866 -0.1303 -0.2721 0.5132 +11636TIP3 H156927 0.332 2.926 2.861 -0.4950 -0.1029 -3.1167 +11636TIP3 H256928 0.196 2.865 2.885 0.1963 -0.1192 2.0158 +11637TIP3 OH256929 5.771 0.731 0.792 -0.2887 -0.5769 -0.0225 +11637TIP3 H156930 5.734 0.643 0.791 0.6244 -1.0004 -1.9047 +11637TIP3 H256931 5.710 0.784 0.741 -1.4003 0.1854 2.0110 +11638TIP3 OH256932 2.388 5.066 8.575 -0.4829 -0.1814 -0.4091 +11638TIP3 H156933 2.460 5.032 8.628 -0.8735 0.9412 0.8907 +11638TIP3 H256934 2.394 5.161 8.584 0.9179 0.2646 -4.4103 +11639TIP3 OH256935 5.032 4.753 0.674 0.0552 -0.2442 0.0030 +11639TIP3 H156936 5.026 4.834 0.623 -0.4231 -0.8912 -1.0153 +11639TIP3 H256937 5.093 4.699 0.624 2.0922 0.2581 1.8159 +11640TIP3 OH256938 0.239 6.738 0.974 -0.1653 0.6096 -0.9047 +11640TIP3 H156939 0.286 6.821 0.966 -1.7314 1.4453 -1.9671 +11640TIP3 H256940 0.147 6.762 0.966 -0.6412 -1.2597 -1.4720 +11641TIP3 OH256941 5.964 3.145 6.902 0.3801 -0.3111 0.0197 +11641TIP3 H156942 5.967 3.230 6.859 -0.6077 -0.1374 0.2837 +11641TIP3 H256943 5.969 3.082 6.831 -0.5807 -0.0273 -0.3148 +11642TIP3 OH256944 4.709 2.672 1.846 0.5608 0.2015 0.9785 +11642TIP3 H156945 4.639 2.684 1.911 -0.0650 -0.0415 0.3681 +11642TIP3 H256946 4.709 2.753 1.796 0.2999 -0.0269 0.5967 +11643TIP3 OH256947 5.282 4.862 0.242 0.0607 -0.1293 0.5137 +11643TIP3 H156948 5.245 4.777 0.218 -0.9747 0.7513 -1.2238 +11643TIP3 H256949 5.301 4.854 0.336 -0.6856 -2.0222 0.5511 +11644TIP3 OH256950 2.517 7.576 7.165 -0.0719 0.7901 0.3342 +11644TIP3 H156951 2.542 7.661 7.128 0.1174 0.4674 -0.3080 +11644TIP3 H256952 2.528 7.586 7.259 -0.0015 1.4608 0.2599 +11645TIP3 OH256953 3.137 7.303 0.994 0.3281 -0.3764 0.0471 +11645TIP3 H156954 3.108 7.327 0.906 -1.2136 -0.3914 0.5086 +11645TIP3 H256955 3.219 7.350 1.007 1.4126 -1.6041 -1.9638 +11646TIP3 OH256956 2.041 5.305 2.235 1.2553 -0.4047 -0.0907 +11646TIP3 H156957 1.992 5.268 2.162 -0.2878 -1.1302 1.2601 +11646TIP3 H256958 2.077 5.387 2.200 0.6135 -0.7525 -1.6579 +11647TIP3 OH256959 0.055 3.176 1.315 -0.4045 0.0246 0.0412 +11647TIP3 H156960 0.079 3.184 1.222 -2.6131 -0.9234 -0.6786 +11647TIP3 H256961 0.035 3.083 1.326 1.2757 -0.1712 1.9041 +11648TIP3 OH256962 6.675 4.248 2.286 0.1321 -0.7286 0.2217 +11648TIP3 H156963 6.752 4.207 2.326 0.2454 -0.2580 0.4893 +11648TIP3 H256964 6.710 4.324 2.239 0.0450 -1.4472 -1.0443 +11649TIP3 OH256965 5.899 0.670 9.847 0.0956 -0.0948 0.9058 +11649TIP3 H156966 5.923 0.603 9.911 -1.9138 -0.4282 1.3782 +11649TIP3 H256967 5.858 0.739 9.898 -1.9929 -0.5821 -0.0203 +11650TIP3 OH256968 0.748 0.052 2.079 0.8234 0.5882 -0.1359 +11650TIP3 H156969 0.742 -0.044 2.073 -0.7168 0.5459 1.3555 +11650TIP3 H256970 0.779 0.079 1.993 2.0781 -1.2952 -0.3439 +11651TIP3 OH256971 5.882 6.956 2.267 0.0314 0.3332 0.2758 +11651TIP3 H156972 5.827 6.988 2.338 -2.4035 0.3492 -1.4907 +11651TIP3 H256973 5.864 6.862 2.264 -0.2244 0.3975 -0.5364 +11652TIP3 OH256974 7.264 5.093 8.398 0.0146 -0.7678 -0.0001 +11652TIP3 H156975 7.288 5.031 8.328 -1.0416 0.1945 -1.2676 +11652TIP3 H256976 7.177 5.123 8.374 -0.2838 -0.2441 1.6588 +11653TIP3 OH256977 3.205 2.741 1.322 0.1533 0.5877 0.0292 +11653TIP3 H156978 3.212 2.736 1.227 0.8146 1.4142 0.0207 +11653TIP3 H256979 3.116 2.712 1.342 0.1798 -0.0978 -0.7896 +11654TIP3 OH256980 2.507 0.213 1.900 -0.0467 -0.4507 -0.4595 +11654TIP3 H156981 2.478 0.124 1.920 -1.0400 -0.1347 -0.4102 +11654TIP3 H256982 2.430 0.254 1.859 1.5118 -0.7393 -4.0522 +11655TIP3 OH256983 7.525 5.134 1.391 -0.1193 0.7373 -0.2622 +11655TIP3 H156984 7.503 5.138 1.298 0.8114 0.6831 -0.4857 +11655TIP3 H256985 7.619 5.117 1.393 -0.3971 -0.8782 0.6872 +11656TIP3 OH256986 7.393 4.308 7.914 -0.2620 -0.5891 0.1587 +11656TIP3 H156987 7.399 4.341 7.825 -2.1017 -0.4934 0.0287 +11656TIP3 H256988 7.447 4.367 7.966 -1.6573 1.2872 -0.4302 +11657TIP3 OH256989 1.849 4.606 9.862 0.2431 0.0100 0.4113 +11657TIP3 H156990 1.857 4.519 9.823 0.9558 0.4115 -0.3825 +11657TIP3 H256991 1.926 4.653 9.829 -1.1680 1.5632 -0.8216 +11658TIP3 OH256992 0.787 5.475 0.152 0.5517 -0.8914 -0.5898 +11658TIP3 H156993 0.831 5.530 0.218 -0.0950 -1.4716 0.3360 +11658TIP3 H256994 0.701 5.458 0.189 0.8500 -2.8096 -0.7013 +11659TIP3 OH256995 7.474 3.825 1.703 -0.2397 0.6865 -0.1609 +11659TIP3 H156996 7.543 3.791 1.645 0.9470 0.2915 1.4261 +11659TIP3 H256997 7.497 3.916 1.717 1.4363 -0.0371 2.3221 +11660TIP3 OH256998 5.451 7.550 8.966 -0.3380 0.2150 -0.3970 +11660TIP3 H156999 5.367 7.540 8.920 -1.3533 -0.3419 1.4921 +11660TIP3 H257000 5.432 7.608 9.039 0.7026 -0.6805 0.6119 +11661TIP3 OH257001 4.000 1.084 7.847 -0.1068 0.0835 -0.8132 +11661TIP3 H157002 3.918 1.126 7.871 -0.4706 -0.5360 -0.9628 +11661TIP3 H257003 3.975 1.007 7.796 0.5985 0.5534 -1.9278 +11662TIP3 OH257004 0.586 6.072 8.906 -0.0084 0.4673 0.0871 +11662TIP3 H157005 0.644 6.142 8.936 1.0278 -0.2707 -0.1275 +11662TIP3 H257006 0.557 6.101 8.819 -0.5723 1.1860 0.5060 +11663TIP3 OH257007 6.194 0.521 9.260 0.5882 0.2110 -0.2359 +11663TIP3 H157008 6.226 0.571 9.185 -0.2361 1.0931 -0.0180 +11663TIP3 H257009 6.114 0.566 9.287 -0.8178 -1.8819 -0.7087 +11664TIP3 OH257010 7.578 2.148 2.742 0.1013 -0.3433 0.6025 +11664TIP3 H157011 7.614 2.101 2.818 1.5814 0.3890 0.3989 +11664TIP3 H257012 7.557 2.079 2.679 2.8286 -0.8027 0.0600 +11665TIP3 OH257013 2.266 5.460 1.392 0.2226 0.2672 0.5857 +11665TIP3 H157014 2.264 5.369 1.362 1.1575 0.3172 0.3231 +11665TIP3 H257015 2.330 5.459 1.464 -0.4917 0.5357 1.2275 +11666TIP3 OH257016 3.246 6.637 0.910 -0.2506 0.3830 0.0956 +11666TIP3 H157017 3.320 6.607 0.963 -0.6260 2.1052 1.7054 +11666TIP3 H257018 3.183 6.671 0.973 -2.1689 -0.4424 -1.2798 +11667TIP3 OH257019 4.635 4.606 1.279 -0.2932 -0.0648 0.4132 +11667TIP3 H157020 4.704 4.544 1.301 1.4672 0.2896 -3.3651 +11667TIP3 H257021 4.651 4.681 1.335 2.0084 -0.2826 0.1237 +11668TIP3 OH257022 7.059 1.926 1.758 0.3392 0.3788 -0.6918 +11668TIP3 H157023 6.969 1.959 1.757 0.5271 0.9795 0.4309 +11668TIP3 H257024 7.087 1.935 1.850 0.4179 -2.8765 -0.2490 +11669TIP3 OH257025 5.638 5.002 1.339 0.2262 0.2986 -0.3979 +11669TIP3 H157026 5.640 4.961 1.253 1.6787 -1.3301 0.3478 +11669TIP3 H257027 5.683 5.086 1.326 1.1238 -0.2677 -1.0953 +11670TIP3 OH257028 1.957 7.222 7.965 0.1239 -0.9382 0.3572 +11670TIP3 H157029 1.986 7.221 7.874 0.1653 -0.0609 0.3508 +11670TIP3 H257030 1.869 7.259 7.962 0.3849 -0.2827 0.7402 +11671TIP3 OH257031 1.568 5.485 0.466 0.0804 0.1274 0.6891 +11671TIP3 H157032 1.512 5.562 0.464 -3.2745 -2.0332 1.7093 +11671TIP3 H257033 1.622 5.496 0.544 -1.5214 0.8065 1.7677 +11672TIP3 OH257034 3.227 3.720 9.009 0.0659 0.3333 -0.0057 +11672TIP3 H157035 3.183 3.724 8.924 -0.4043 2.5192 0.2811 +11672TIP3 H257036 3.165 3.674 9.065 -0.5178 0.6662 -0.3660 +11673TIP3 OH257037 4.893 1.467 7.981 -0.2991 -0.2555 -0.5042 +11673TIP3 H157038 4.935 1.389 8.016 0.4024 0.7098 0.8860 +11673TIP3 H257039 4.800 1.444 7.978 -0.1531 -1.0066 0.2717 +11674TIP3 OH257040 7.479 5.170 7.914 0.0902 -0.4388 -0.5373 +11674TIP3 H157041 7.525 5.168 7.998 -0.0431 -0.3141 -0.4622 +11674TIP3 H257042 7.549 5.174 7.849 0.1777 0.3191 -0.4078 +11675TIP3 OH257043 0.548 6.083 1.916 0.4868 -0.7934 0.2645 +11675TIP3 H157044 0.584 6.087 1.828 0.6108 0.2610 0.3461 +11675TIP3 H257045 0.460 6.121 1.908 0.0938 -1.6545 0.4073 +11676TIP3 OH257046 5.495 1.542 7.550 1.1699 0.1083 -0.1250 +11676TIP3 H157047 5.412 1.501 7.524 0.6765 0.1717 1.2432 +11676TIP3 H257048 5.511 1.509 7.638 2.2322 0.6817 -0.0853 +11677TIP3 OH257049 2.958 3.242 7.019 0.5368 -0.1959 0.0985 +11677TIP3 H157050 2.895 3.310 7.042 2.1081 2.4964 -2.8657 +11677TIP3 H257051 2.935 3.217 6.930 -0.0417 -3.8242 1.0952 +11678TIP3 OH257052 1.517 4.319 1.859 0.0362 -0.2517 0.0849 +11678TIP3 H157053 1.440 4.342 1.807 0.1342 -0.5989 -0.2175 +11678TIP3 H257054 1.570 4.398 1.860 -0.2927 -0.0311 0.2421 +11679TIP3 OH257055 2.073 6.488 6.278 -0.3468 -0.0341 0.4911 +11679TIP3 H157056 2.029 6.433 6.213 2.0668 -3.4529 1.4631 +11679TIP3 H257057 2.033 6.464 6.361 0.1730 0.3508 0.8624 +11680TIP3 OH257058 5.932 5.917 9.988 0.9303 0.1446 0.2559 +11680TIP3 H157059 5.904 5.942 9.900 -0.1112 -0.5617 0.3644 +11680TIP3 H257060 6.000 5.851 9.973 0.1153 -0.6556 -0.0438 +11681TIP3 OH257061 0.405 0.227 1.052 -0.4255 0.3397 -0.7891 +11681TIP3 H157062 0.454 0.151 1.082 1.5550 1.9430 0.3364 +11681TIP3 H257063 0.340 0.242 1.121 -0.5390 -0.0979 -0.8016 +11682TIP3 OH257064 6.269 6.680 2.782 0.6664 -0.1929 -0.1798 +11682TIP3 H157065 6.302 6.640 2.701 -0.1330 0.5185 -0.8826 +11682TIP3 H257066 6.324 6.757 2.794 0.2537 0.1608 -0.5184 +11683TIP3 OH257067 4.492 1.501 1.291 -0.2427 0.4136 -0.0886 +11683TIP3 H157068 4.488 1.580 1.238 -0.4283 1.2398 1.1171 +11683TIP3 H257069 4.584 1.476 1.290 -0.3616 -0.0648 -1.4467 +11684TIP3 OH257070 3.819 2.664 8.247 -0.1238 0.6695 0.6466 +11684TIP3 H157071 3.887 2.721 8.211 -1.5925 1.9678 -0.2060 +11684TIP3 H257072 3.825 2.677 8.342 -0.3673 2.2103 0.4750 +11685TIP3 OH257073 0.131 3.076 7.758 -0.3756 0.2558 -0.5357 +11685TIP3 H157074 0.146 2.983 7.779 -5.7369 -0.2376 2.9019 +11685TIP3 H257075 0.180 3.123 7.825 0.6035 -0.0947 -0.9700 +11686TIP3 OH257076 1.407 6.870 6.879 -0.3917 -0.5743 -0.1721 +11686TIP3 H157077 1.359 6.788 6.866 -0.7220 -1.0030 2.8640 +11686TIP3 H257078 1.417 6.876 6.974 2.5829 1.2658 -0.4842 +11687TIP3 OH257079 3.496 4.210 1.979 0.2685 0.1567 0.3938 +11687TIP3 H157080 3.517 4.261 1.901 -0.5427 -1.0814 -0.6755 +11687TIP3 H257081 3.564 4.235 2.043 3.4300 -1.6661 -1.9519 +11688TIP3 OH257082 4.103 2.177 2.538 -0.1549 0.0288 0.8715 +11688TIP3 H157083 4.034 2.218 2.591 1.2271 2.9773 0.6030 +11688TIP3 H257084 4.177 2.238 2.544 1.6647 -1.8659 -0.7024 +11689TIP3 OH257085 2.693 2.246 2.093 -0.0543 -0.5045 -0.2266 +11689TIP3 H157086 2.707 2.334 2.128 -0.4785 0.1398 -1.6318 +11689TIP3 H257087 2.750 2.190 2.146 0.5841 0.6758 0.3739 +11690TIP3 OH257088 3.971 1.746 0.555 0.3582 0.5218 -0.2071 +11690TIP3 H157089 3.893 1.703 0.519 0.9941 0.5895 -1.7483 +11690TIP3 H257090 4.019 1.676 0.600 -0.3454 0.3832 0.3468 +11691TIP3 OH257091 0.202 2.675 8.315 0.1757 -0.1992 -0.7833 +11691TIP3 H157092 0.200 2.670 8.411 -2.8712 -2.3842 -0.8196 +11691TIP3 H257093 0.112 2.693 8.290 0.8800 0.1568 -3.2986 +11692TIP3 OH257094 4.710 7.556 1.610 0.5718 0.0256 0.5319 +11692TIP3 H157095 4.691 7.462 1.614 -0.8734 0.2546 -0.4341 +11692TIP3 H257096 4.720 7.583 1.701 0.0312 -0.8773 0.8666 +11693TIP3 OH257097 6.609 0.678 2.359 0.0831 -0.0726 -0.6816 +11693TIP3 H157098 6.580 0.715 2.276 0.8150 1.2001 -0.3805 +11693TIP3 H257099 6.687 0.627 2.337 0.2791 0.2681 -0.7809 +11694TIP3 OH257100 6.853 0.182 1.923 -0.3544 0.2041 -0.3834 +11694TIP3 H157101 6.803 0.249 1.877 -1.0788 0.1289 0.2711 +11694TIP3 H257102 6.798 0.103 1.918 1.3246 -0.9261 -2.8074 +11695TIP3 OH257103 1.411 4.698 3.160 -0.1660 -0.2340 -0.8931 +11695TIP3 H157104 1.323 4.738 3.163 -0.2350 -0.4213 -0.2909 +11695TIP3 H257105 1.413 4.639 3.236 1.4842 1.8684 0.8274 +11696TIP3 OH257106 7.011 3.925 1.556 -0.2321 -0.0328 -0.2369 +11696TIP3 H157107 7.087 3.867 1.561 0.9081 1.1650 -2.4735 +11696TIP3 H257108 6.958 3.890 1.485 -0.6518 0.4334 -0.1594 +11697TIP3 OH257109 4.071 1.728 2.283 -0.5323 -0.3317 -0.0538 +11697TIP3 H157110 4.103 1.692 2.201 -0.9201 -1.8712 0.4364 +11697TIP3 H257111 3.976 1.722 2.277 -0.5465 -1.6212 0.9651 +11698TIP3 OH257112 2.096 2.558 9.919 0.1380 -0.4313 -0.2419 +11698TIP3 H157113 2.060 2.476 9.883 -0.0351 0.3808 -2.0127 +11698TIP3 H257114 2.188 2.558 9.892 1.3721 -1.9546 3.3079 +11699TIP3 OH257115 4.707 7.574 0.631 -0.5749 -0.4349 -0.1093 +11699TIP3 H157116 4.781 7.532 0.673 -0.1520 -1.4926 -1.8177 +11699TIP3 H257117 4.672 7.507 0.572 -0.1920 1.3957 -2.5601 +11700TIP3 OH257118 1.030 0.495 0.924 0.2288 -0.0116 0.2309 +11700TIP3 H157119 1.057 0.502 1.015 -0.6964 -1.1412 0.6130 +11700TIP3 H257120 1.112 0.477 0.876 0.3801 -2.2985 1.2176 +11701TIP3 OH257121 7.299 5.572 1.517 -0.3992 0.1517 -1.0154 +11701TIP3 H157122 7.326 5.584 1.426 2.2215 -0.0294 -0.3298 +11701TIP3 H257123 7.303 5.477 1.531 0.0031 0.2419 -0.4925 +11702TIP3 OH257124 4.012 4.051 8.418 0.1771 0.0187 0.3209 +11702TIP3 H157125 3.975 3.974 8.375 0.6155 0.8846 -1.7359 +11702TIP3 H257126 4.094 4.020 8.456 -1.1629 -1.2239 2.3266 +11703TIP3 OH257127 3.016 4.954 1.638 0.0146 -0.3668 -0.6032 +11703TIP3 H157128 2.953 4.882 1.642 1.2705 -1.5433 -0.9352 +11703TIP3 H257129 3.085 4.929 1.699 1.4165 -0.4301 -2.1299 +11704TIP3 OH257130 4.542 3.233 6.643 0.2128 0.9396 -0.1294 +11704TIP3 H157131 4.601 3.290 6.593 0.0021 0.9267 -0.3912 +11704TIP3 H257132 4.559 3.256 6.734 -2.9637 4.6026 -0.2418 +11705TIP3 OH257133 7.013 1.952 9.680 0.2298 -0.3634 0.4684 +11705TIP3 H157134 6.986 1.871 9.723 0.3452 -0.0341 1.1629 +11705TIP3 H257135 6.931 1.990 9.648 0.3387 -1.6929 -1.5757 +11706TIP3 OH257136 1.071 0.449 2.023 0.3228 -0.2673 0.2659 +11706TIP3 H157137 1.009 0.456 2.095 1.4073 -0.9602 1.2948 +11706TIP3 H257138 1.016 0.444 1.945 -0.8627 0.8141 0.9983 +11707TIP3 OH257139 2.540 6.898 9.313 0.3509 0.5882 0.1111 +11707TIP3 H157140 2.539 6.812 9.354 1.8087 1.1523 1.4356 +11707TIP3 H257141 2.563 6.881 9.221 0.8072 -0.4253 0.3973 +11708TIP3 OH257142 3.109 3.614 8.341 0.3125 0.5196 -0.2727 +11708TIP3 H157143 3.058 3.679 8.293 0.5787 0.0863 -1.1576 +11708TIP3 H257144 3.088 3.531 8.300 2.4959 0.4378 -1.3808 +11709TIP3 OH257145 3.216 4.808 1.773 0.3778 0.0998 -0.1395 +11709TIP3 H157146 3.300 4.851 1.758 -0.0714 1.3117 0.7039 +11709TIP3 H257147 3.219 4.780 1.864 -0.3260 0.6293 0.0565 +11710TIP3 OH257148 7.515 4.557 2.006 -0.1000 -0.3286 -0.3266 +11710TIP3 H157149 7.460 4.588 2.078 1.7856 0.0212 1.0556 +11710TIP3 H257150 7.456 4.508 1.949 -1.8509 0.2089 0.9538 +11711TIP3 OH257151 6.515 5.264 7.319 -0.2187 -0.0085 0.4241 +11711TIP3 H157152 6.609 5.260 7.301 -0.5256 0.9332 -1.5692 +11711TIP3 H257153 6.488 5.172 7.323 0.5331 -0.2891 -0.4667 +11712TIP3 OH257154 6.121 2.052 8.795 0.2156 0.0762 0.0893 +11712TIP3 H157155 6.193 2.009 8.749 1.1475 0.3742 1.2297 +11712TIP3 H257156 6.065 1.981 8.824 -1.0276 -0.0873 -2.4179 +11713TIP3 OH257157 2.913 0.393 8.333 0.5763 -0.0956 -0.2595 +11713TIP3 H157158 2.894 0.485 8.315 0.3591 0.3611 1.9855 +11713TIP3 H257159 2.874 0.346 8.259 0.1144 1.5585 -1.1291 +11714TIP3 OH257160 2.344 4.932 9.815 0.3311 -0.0851 0.3151 +11714TIP3 H157161 2.427 4.971 9.843 -0.0331 0.4913 0.6108 +11714TIP3 H257162 2.361 4.902 9.726 0.1285 2.3671 -0.6359 +11715TIP3 OH257163 6.724 0.717 8.288 0.4290 0.3933 0.2169 +11715TIP3 H157164 6.791 0.679 8.231 1.7677 1.0664 1.2851 +11715TIP3 H257165 6.764 0.797 8.322 -1.5597 1.7386 -0.4055 +11716TIP3 OH257166 3.468 5.322 1.469 0.2464 0.4056 0.1189 +11716TIP3 H157167 3.429 5.388 1.526 -0.2253 1.6094 -1.5109 +11716TIP3 H257168 3.395 5.266 1.444 0.4018 0.0440 0.4585 +11717TIP3 OH257169 1.118 5.479 0.045 -0.4867 0.6040 0.2097 +11717TIP3 H157170 1.022 5.475 0.038 -0.7215 -1.4406 2.8454 +11717TIP3 H257171 1.149 5.457 -0.042 -2.4015 1.3266 -0.7244 +11718TIP3 OH257172 6.567 0.514 2.749 -0.1182 -0.5183 -0.1865 +11718TIP3 H157173 6.620 0.494 2.672 0.3555 -0.9178 0.2300 +11718TIP3 H257174 6.563 0.432 2.797 0.8550 0.0549 0.9591 +11719TIP3 OH257175 7.541 0.526 7.689 -0.0124 -0.3482 0.7591 +11719TIP3 H157176 7.457 0.571 7.675 -0.1403 1.0296 4.6421 +11719TIP3 H257177 7.607 0.594 7.677 0.2861 -0.5972 0.9824 +11720TIP3 OH257178 1.679 3.363 9.647 0.7533 0.5000 0.3672 +11720TIP3 H157179 1.620 3.413 9.704 -3.4859 -1.3672 -1.9018 +11720TIP3 H257180 1.697 3.283 9.697 1.9734 1.3452 1.3292 +11721TIP3 OH257181 4.373 2.489 0.819 0.0345 -0.7201 0.3536 +11721TIP3 H157182 4.333 2.436 0.749 0.4557 -0.7761 0.1529 +11721TIP3 H257183 4.301 2.540 0.855 0.2866 1.5334 -2.0697 +11722TIP3 OH257184 6.788 7.241 2.205 -0.7512 0.3228 -0.3089 +11722TIP3 H157185 6.833 7.224 2.287 1.7366 -1.0101 -1.8121 +11722TIP3 H257186 6.829 7.320 2.170 1.3456 -1.4403 -2.1530 +11723TIP3 OH257187 1.653 2.239 0.454 -0.5095 -0.1729 -0.3605 +11723TIP3 H157188 1.596 2.267 0.382 0.6330 2.0099 -0.5084 +11723TIP3 H257189 1.636 2.146 0.463 -3.1472 0.1509 -1.2173 +11724TIP3 OH257190 0.192 4.332 8.696 -0.3069 0.4959 -0.2225 +11724TIP3 H157191 0.161 4.250 8.659 -1.5305 1.7086 -2.0517 +11724TIP3 H257192 0.273 4.309 8.742 -1.7081 -2.0556 1.1760 +11725TIP3 OH257193 6.883 2.702 8.106 -0.4060 -0.1646 0.0952 +11725TIP3 H157194 6.943 2.748 8.165 0.2996 -1.6345 0.5785 +11725TIP3 H257195 6.937 2.676 8.032 -0.4203 -1.4287 0.4941 +11726TIP3 OH257196 0.933 4.718 7.541 -0.2231 -0.0347 -1.0309 +11726TIP3 H157197 0.863 4.778 7.565 0.0819 1.3633 -3.3877 +11726TIP3 H257198 0.979 4.761 7.469 1.4011 -2.1181 -1.3532 +11727TIP3 OH257199 4.142 3.243 6.852 -0.5385 0.0165 0.0984 +11727TIP3 H157200 4.178 3.259 6.764 -1.1240 1.4258 0.0794 +11727TIP3 H257201 4.063 3.191 6.837 -1.1430 1.0221 -0.3173 +11728TIP3 OH257202 0.507 2.893 8.067 -0.1094 0.7079 0.0321 +11728TIP3 H157203 0.459 2.811 8.067 1.3351 -0.1897 1.2674 +11728TIP3 H257204 0.554 2.894 7.984 1.7410 -0.9303 0.9859 +11729TIP3 OH257205 0.852 3.151 2.736 0.3330 -0.0084 -0.0468 +11729TIP3 H157206 0.919 3.127 2.800 -0.1921 1.1735 0.9817 +11729TIP3 H257207 0.826 3.067 2.697 0.7983 -0.7465 1.1532 +11730TIP3 OH257208 4.224 5.508 1.699 0.3145 -0.1346 -0.2045 +11730TIP3 H157209 4.262 5.480 1.782 -0.7546 0.4272 0.4965 +11730TIP3 H257210 4.293 5.559 1.656 0.5862 0.2928 0.7248 +11731TIP3 OH257211 1.646 5.084 0.879 -0.2327 0.2433 0.1111 +11731TIP3 H157212 1.648 5.108 0.786 1.8111 -0.2388 -0.0165 +11731TIP3 H257213 1.625 4.991 0.879 -0.0928 0.2113 0.1166 +11732TIP3 OH257214 4.876 7.112 7.773 -0.3040 -0.2152 -0.6421 +11732TIP3 H157215 4.839 7.059 7.703 -2.7558 -0.8037 0.9967 +11732TIP3 H257216 4.939 7.054 7.816 -0.0617 -0.4276 -1.2711 +11733TIP3 OH257217 6.359 4.811 8.603 0.1762 -0.8840 -0.3498 +11733TIP3 H157218 6.336 4.903 8.621 -2.3955 -1.4166 -0.5771 +11733TIP3 H257219 6.447 4.816 8.567 -0.0033 1.5464 -0.6519 +11734TIP3 OH257220 2.566 6.469 8.608 0.0357 0.0514 -0.0294 +11734TIP3 H157221 2.622 6.439 8.538 0.8730 -1.9817 1.4203 +11734TIP3 H257222 2.624 6.516 8.668 -0.8356 2.6519 -1.0617 +11735TIP3 OH257223 5.372 6.212 8.748 -0.4198 -0.1730 0.0532 +11735TIP3 H157224 5.447 6.152 8.748 -0.2401 0.0490 -0.5269 +11735TIP3 H257225 5.383 6.263 8.828 0.7101 0.6635 -0.5954 +11736TIP3 OH257226 1.220 0.832 0.388 0.4823 0.7281 -0.0516 +11736TIP3 H157227 1.215 0.754 0.332 1.0469 0.6781 -0.0411 +11736TIP3 H257228 1.141 0.828 0.442 0.8811 -0.2674 0.4945 +11737TIP3 OH257229 3.131 5.933 0.176 0.5039 0.7014 0.4474 +11737TIP3 H157230 3.190 5.975 0.114 2.2886 -0.3384 1.3654 +11737TIP3 H257231 3.167 5.954 0.262 0.0415 -0.6626 0.9984 +11738TIP3 OH257232 6.855 4.501 0.119 -0.3647 -0.0416 0.4260 +11738TIP3 H157233 6.886 4.592 0.116 -2.4802 0.7299 -1.5395 +11738TIP3 H257234 6.768 4.507 0.158 -0.7975 -1.1037 -0.3111 +11739TIP3 OH257235 2.422 6.323 9.252 -0.0022 0.1037 -0.0918 +11739TIP3 H157236 2.491 6.324 9.185 1.0174 -1.0968 0.8789 +11739TIP3 H257237 2.469 6.308 9.334 -1.3114 0.5895 0.7773 +11740TIP3 OH257238 5.904 4.041 9.455 0.6527 0.1214 0.1285 +11740TIP3 H157239 5.973 4.074 9.397 1.4914 0.8954 1.5046 +11740TIP3 H257240 5.836 4.008 9.395 0.9865 1.8621 -1.3069 +11741TIP3 OH257241 1.191 1.024 2.863 -0.6601 -0.5612 0.8704 +11741TIP3 H157242 1.157 0.939 2.835 -1.8273 -0.9842 3.3353 +11741TIP3 H257243 1.152 1.087 2.802 1.0293 -1.7923 -1.6337 +11742TIP3 OH257244 5.931 6.774 6.805 0.1196 -0.5433 0.3176 +11742TIP3 H157245 6.017 6.794 6.841 -0.3104 0.7049 0.7032 +11742TIP3 H257246 5.898 6.858 6.774 -0.6853 -1.1233 -0.4353 +11743TIP3 OH257247 4.535 5.763 6.783 -0.1271 0.1734 -0.1354 +11743TIP3 H157248 4.573 5.799 6.863 -0.4099 -0.4681 0.2966 +11743TIP3 H257249 4.481 5.834 6.748 0.0455 0.4772 0.2118 +11744TIP3 OH257250 5.475 2.365 0.282 0.1148 0.3985 0.0297 +11744TIP3 H157251 5.459 2.310 0.205 -1.1573 0.7181 0.0427 +11744TIP3 H257252 5.503 2.449 0.246 -0.0043 0.3941 -0.0760 +11745TIP3 OH257253 5.026 2.554 7.471 0.2042 -0.2263 -0.3023 +11745TIP3 H157254 4.959 2.486 7.474 0.9005 -0.9169 -0.2048 +11745TIP3 H257255 5.013 2.597 7.387 -1.7064 1.0450 0.5774 +11746TIP3 OH257256 0.397 3.544 2.020 -0.1459 -0.1799 0.1058 +11746TIP3 H157257 0.413 3.547 1.926 -1.3829 -0.8034 -0.1426 +11746TIP3 H257258 0.482 3.522 2.058 0.2844 -0.3076 -0.8943 +11747TIP3 OH257259 6.177 2.071 1.891 0.7482 0.1217 0.1422 +11747TIP3 H157260 6.219 2.007 1.949 0.9893 -1.2364 -1.4444 +11747TIP3 H257261 6.211 2.155 1.921 0.7188 -0.4938 2.0666 +11748TIP3 OH257262 5.694 1.820 8.533 0.2681 0.0396 0.1988 +11748TIP3 H157263 5.738 1.891 8.487 -1.5108 -0.3825 -2.3941 +11748TIP3 H257264 5.643 1.864 8.601 1.0218 0.9789 0.1772 +11749TIP3 OH257265 0.247 3.761 6.682 -0.3902 -0.6550 -0.3248 +11749TIP3 H157266 0.269 3.681 6.730 -0.9584 -1.3506 -1.1959 +11749TIP3 H257267 0.152 3.767 6.686 -0.2789 1.1600 1.5551 +11750TIP3 OH257268 6.776 6.029 0.001 -0.5498 0.3091 -0.7082 +11750TIP3 H157269 6.790 6.122 -0.018 -1.2250 0.4010 -0.7515 +11750TIP3 H257270 6.694 6.026 0.049 0.2039 -0.1152 0.6279 +11751TIP3 OH257271 2.672 5.466 8.617 -0.7578 0.2403 -0.6284 +11751TIP3 H157272 2.600 5.405 8.636 -1.7873 1.6960 0.3433 +11751TIP3 H257273 2.710 5.485 8.703 1.8461 -1.6369 -1.2280 +11752TIP3 OH257274 6.548 0.701 7.360 0.3235 0.0217 0.6459 +11752TIP3 H157275 6.468 0.652 7.378 0.3567 0.3548 1.7718 +11752TIP3 H257276 6.526 0.756 7.285 0.4945 -2.1503 -1.0879 +11753TIP3 OH257277 1.690 6.800 9.548 0.0367 0.4116 -0.8189 +11753TIP3 H157278 1.748 6.826 9.620 0.9773 -2.4695 -0.3998 +11753TIP3 H257279 1.742 6.815 9.469 -0.1349 1.4468 -0.7442 +11754TIP3 OH257280 5.643 6.981 8.031 -0.5045 -0.5864 -0.2604 +11754TIP3 H157281 5.603 6.905 8.073 -1.0838 0.4164 1.0792 +11754TIP3 H257282 5.570 7.040 8.014 0.2002 0.7615 1.1126 +11755TIP3 OH257283 2.806 4.641 8.502 0.0199 -0.9312 -0.2810 +11755TIP3 H157284 2.877 4.687 8.548 -0.5761 -0.2080 -0.0716 +11755TIP3 H257285 2.833 4.644 8.410 1.2620 -2.4679 -0.0110 +11756TIP3 OH257286 7.165 6.779 2.400 -0.4859 -0.0406 -0.0109 +11756TIP3 H157287 7.187 6.860 2.353 1.1829 -1.4354 -1.8052 +11756TIP3 H257288 7.227 6.775 2.472 -2.6750 1.8053 2.2021 +11757TIP3 OH257289 1.541 7.267 1.604 0.0810 0.6050 -0.6713 +11757TIP3 H157290 1.519 7.257 1.512 -0.1081 -2.9247 -0.3639 +11757TIP3 H257291 1.585 7.185 1.628 0.5907 1.6021 2.2697 +11758TIP3 OH257292 2.085 5.242 7.821 -0.2197 0.1226 0.1263 +11758TIP3 H157293 2.113 5.331 7.843 1.0088 0.2939 -1.9293 +11758TIP3 H257294 2.152 5.185 7.859 0.9059 0.3117 -1.5053 +11759TIP3 OH257295 3.925 3.195 2.849 0.1250 -0.4756 0.2654 +11759TIP3 H157296 4.002 3.152 2.811 -1.0772 -2.3101 -0.2381 +11759TIP3 H257297 3.866 3.123 2.871 -0.2594 0.6502 3.4547 +11760TIP3 OH257298 1.651 4.776 9.752 0.0830 -0.0608 0.4568 +11760TIP3 H157299 1.722 4.725 9.791 -0.2728 -2.1969 -1.4314 +11760TIP3 H257300 1.683 4.866 9.750 2.3767 -0.8170 0.4781 +11761TIP3 OH257301 4.232 3.866 9.069 -0.0922 0.1704 0.1755 +11761TIP3 H157302 4.178 3.794 9.103 -0.2911 0.2144 -0.0461 +11761TIP3 H257303 4.322 3.835 9.079 -0.2135 -1.1258 -2.0737 +11762TIP3 OH257304 2.922 4.995 9.086 0.1433 0.0997 -0.0264 +11762TIP3 H157305 2.936 4.914 9.037 0.9918 0.1047 0.1867 +11762TIP3 H257306 2.829 5.015 9.074 -0.0933 -0.9309 -0.0375 +11763TIP3 OH257307 6.377 5.582 1.879 -0.7460 0.3740 -0.6185 +11763TIP3 H157308 6.354 5.568 1.971 -1.5293 2.3540 -0.4711 +11763TIP3 H257309 6.438 5.510 1.858 1.4265 1.2193 2.1502 +11764TIP3 OH257310 5.808 3.356 7.747 -0.1434 0.1255 0.6120 +11764TIP3 H157311 5.836 3.269 7.776 0.6228 0.8573 2.2076 +11764TIP3 H257312 5.736 3.379 7.805 -0.5543 0.4459 -0.0091 +11765TIP3 OH257313 1.777 1.232 0.830 -0.8329 -0.2387 0.4433 +11765TIP3 H157314 1.719 1.176 0.881 -0.4723 -0.5754 0.4820 +11765TIP3 H257315 1.797 1.181 0.751 -1.0682 0.1179 0.1485 +11766TIP3 OH257316 4.235 0.674 8.573 -0.1533 -0.1564 0.1437 +11766TIP3 H157317 4.324 0.707 8.587 -0.5986 1.1464 -0.0026 +11766TIP3 H257318 4.179 0.735 8.620 -0.9445 -1.3557 0.8125 +11767TIP3 OH257319 3.657 1.937 8.201 0.1217 -0.0489 -0.5107 +11767TIP3 H157320 3.722 2.005 8.218 1.2587 -0.6164 -2.2497 +11767TIP3 H257321 3.679 1.904 8.113 -1.8878 -0.9873 -0.7308 +11768TIP3 OH257322 6.138 1.964 7.898 -0.0085 -0.0126 -0.6641 +11768TIP3 H157323 6.077 1.946 7.827 0.0184 0.7253 -0.8820 +11768TIP3 H257324 6.092 2.026 7.955 0.3578 0.1942 -0.5867 +11769TIP3 OH257325 4.832 0.685 2.115 0.2136 -0.7367 -0.1647 +11769TIP3 H157326 4.754 0.742 2.114 0.5817 -0.1417 1.5704 +11769TIP3 H257327 4.903 0.742 2.087 0.2527 -0.9081 -0.4144 +11770TIP3 OH257328 0.881 4.507 0.352 -0.4641 -0.5250 0.3401 +11770TIP3 H157329 0.970 4.521 0.384 -0.2808 -0.4016 -0.2072 +11770TIP3 H257330 0.879 4.553 0.268 -0.4765 -2.0277 -0.5250 +11771TIP3 OH257331 6.535 4.466 1.531 -0.2857 0.6948 0.0405 +11771TIP3 H157332 6.537 4.370 1.538 -1.3141 0.7658 1.9810 +11771TIP3 H257333 6.506 4.482 1.441 -1.5078 -0.8467 0.1128 +11772TIP3 OH257334 5.621 7.105 7.356 0.2539 -0.2800 0.0391 +11772TIP3 H157335 5.621 7.019 7.314 -1.2093 -0.3875 0.2190 +11772TIP3 H257336 5.567 7.160 7.299 -0.4416 -0.0099 0.9357 +11773TIP3 OH257337 1.989 1.419 0.032 0.1652 -0.2318 0.0905 +11773TIP3 H157338 2.067 1.458 0.072 -1.0366 0.6359 1.7123 +11773TIP3 H257339 2.018 1.334 0.002 1.6836 -0.0486 0.9209 +11774TIP3 OH257340 1.711 7.427 3.247 -0.1563 -0.4188 -0.5323 +11774TIP3 H157341 1.693 7.416 3.341 -0.1226 -1.1823 -0.6129 +11774TIP3 H257342 1.665 7.507 3.223 -0.5320 -0.4564 0.0417 +11775TIP3 OH257343 0.925 2.565 7.704 0.1259 -0.1238 0.0755 +11775TIP3 H157344 0.834 2.542 7.726 0.4939 -0.5344 1.2387 +11775TIP3 H257345 0.929 2.559 7.609 -1.0062 -0.3381 0.0242 +11776TIP3 OH257346 1.587 4.679 8.697 -0.1610 -0.1444 0.2128 +11776TIP3 H157347 1.520 4.610 8.707 -0.1368 -0.5927 -2.1778 +11776TIP3 H257348 1.665 4.632 8.669 0.8240 0.5399 1.7075 +11777TIP3 OH257349 3.515 3.530 0.788 -0.0121 -0.1522 0.3375 +11777TIP3 H157350 3.494 3.588 0.715 -0.1212 -0.6175 -0.0059 +11777TIP3 H257351 3.432 3.486 0.808 0.4080 -1.3660 -0.4651 +11778TIP3 OH257352 4.115 2.211 0.041 0.4026 -0.0894 -0.3219 +11778TIP3 H157353 4.181 2.261 -0.006 0.6027 -1.2859 -1.3625 +11778TIP3 H257354 4.066 2.277 0.091 0.5548 1.1642 -1.7507 +11779TIP3 OH257355 6.644 7.580 1.096 0.6363 0.3323 -0.0052 +11779TIP3 H157356 6.644 7.637 1.019 1.0793 -0.1489 -0.3697 +11779TIP3 H257357 6.610 7.497 1.064 1.6401 -0.1354 0.1102 +11780TIP3 OH257358 2.857 6.570 6.681 -0.1604 0.1688 0.1371 +11780TIP3 H157359 2.894 6.644 6.729 0.5982 0.0737 -0.2855 +11780TIP3 H257360 2.924 6.502 6.688 -0.4049 -0.1211 -0.3593 +11781TIP3 OH257361 6.265 1.225 8.623 0.1507 -0.0004 0.2268 +11781TIP3 H157362 6.195 1.255 8.681 -0.5910 1.7644 -1.4336 +11781TIP3 H257363 6.220 1.207 8.540 1.4306 -0.5051 -0.3814 +11782TIP3 OH257364 5.434 0.999 7.840 0.1754 -0.1916 -0.5967 +11782TIP3 H157365 5.521 0.982 7.805 0.3168 0.1953 -0.4310 +11782TIP3 H257366 5.440 0.973 7.932 0.5892 1.3761 -0.1588 +11783TIP3 OH257367 5.482 4.232 2.334 0.3625 0.4371 -0.3601 +11783TIP3 H157368 5.391 4.208 2.317 0.4319 0.2477 -0.4579 +11783TIP3 H257369 5.528 4.211 2.253 0.6606 -0.2991 -0.0061 +11784TIP3 OH257370 7.355 2.268 8.845 0.7905 0.2792 0.6114 +11784TIP3 H157371 7.331 2.319 8.923 0.1681 0.6404 0.1884 +11784TIP3 H257372 7.449 2.282 8.835 0.5363 1.7973 0.1864 +11785TIP3 OH257373 4.656 6.485 9.827 0.3658 0.0788 0.4660 +11785TIP3 H157374 4.697 6.522 9.749 0.5569 -0.4164 0.3256 +11785TIP3 H257375 4.603 6.412 9.793 -0.4764 0.5912 0.6657 +11786TIP3 OH257376 6.671 2.391 3.045 -0.7234 0.0980 -0.3195 +11786TIP3 H157377 6.739 2.397 3.111 -0.0467 -0.2438 -0.9691 +11786TIP3 H257378 6.589 2.389 3.095 -0.2127 -0.4649 0.5216 +11787TIP3 OH257379 3.455 1.146 2.937 0.0630 -1.0242 0.0705 +11787TIP3 H157380 3.535 1.192 2.916 0.4435 -1.0319 1.3947 +11787TIP3 H257381 3.484 1.069 2.986 -0.7593 -0.8490 0.8566 +11788TIP3 OH257382 0.525 4.529 9.912 -0.0254 -0.1315 -0.0310 +11788TIP3 H157383 0.484 4.503 9.994 -1.1221 0.8423 -0.2548 +11788TIP3 H257384 0.540 4.447 9.865 -0.6177 -0.5877 0.5740 +11789TIP3 OH257385 1.428 2.831 9.032 -0.2556 -0.1115 -0.0841 +11789TIP3 H157386 1.443 2.866 8.944 0.8644 -0.7087 -0.1442 +11789TIP3 H257387 1.505 2.858 9.082 -1.7704 2.0246 1.3271 +11790TIP3 OH257388 6.460 7.189 9.958 0.0629 0.1165 -0.2395 +11790TIP3 H157389 6.551 7.185 9.930 -0.5048 0.5471 -2.3238 +11790TIP3 H257390 6.428 7.099 9.948 0.0824 0.0972 -0.1304 +11791TIP3 OH257391 2.832 3.269 7.771 0.0458 -0.0218 0.2691 +11791TIP3 H157392 2.905 3.330 7.761 -0.5329 0.8560 1.2208 +11791TIP3 H257393 2.819 3.233 7.684 1.4067 0.0339 0.0136 +11792TIP3 OH257394 2.352 5.498 8.964 -0.0547 -0.1506 0.0010 +11792TIP3 H157395 2.303 5.558 9.020 -0.7708 0.4315 -1.2020 +11792TIP3 H257396 2.284 5.452 8.914 0.5635 2.0482 -3.1136 +11793TIP3 OH257397 7.223 7.426 3.185 -0.4315 -0.0857 0.1286 +11793TIP3 H157398 7.315 7.405 3.201 -0.5114 0.7204 1.8446 +11793TIP3 H257399 7.196 7.476 3.262 -1.5822 2.0244 -1.5181 +11794TIP3 OH257400 1.807 5.376 0.364 -0.2507 -0.2389 0.0476 +11794TIP3 H157401 1.829 5.448 0.305 1.0314 -0.9422 -0.3742 +11794TIP3 H257402 1.712 5.381 0.373 -0.4653 0.0672 -1.8488 +11795TIP3 OH257403 5.379 4.799 9.334 0.6608 0.1714 0.0386 +11795TIP3 H157404 5.408 4.836 9.250 -1.9259 0.1055 -0.9545 +11795TIP3 H257405 5.313 4.861 9.366 -0.4189 -1.2403 0.6152 +11796TIP3 OH257406 6.995 4.227 2.139 -0.1138 0.1408 -0.1800 +11796TIP3 H157407 6.966 4.214 2.229 -0.2199 -0.5157 -0.3085 +11796TIP3 H257408 7.087 4.252 2.147 -0.2697 0.6309 0.1369 +11797TIP3 OH257409 6.841 6.650 0.768 -0.0568 -0.4855 -0.2897 +11797TIP3 H157410 6.882 6.735 0.756 -1.1653 0.0173 -0.7004 +11797TIP3 H257411 6.909 6.586 0.746 0.4399 0.3117 -1.1209 +11798TIP3 OH257412 2.240 1.669 1.192 0.0071 0.0430 -0.0773 +11798TIP3 H157413 2.211 1.607 1.125 1.5514 0.0038 -0.7559 +11798TIP3 H257414 2.175 1.739 1.189 0.3499 0.3396 -2.0628 +11799TIP3 OH257415 0.815 6.641 0.525 0.6242 0.0337 0.6912 +11799TIP3 H157416 0.759 6.566 0.547 -1.9933 1.3180 -0.9722 +11799TIP3 H257417 0.879 6.606 0.463 -0.3979 -0.9066 0.1292 +11800TIP3 OH257418 6.744 7.385 1.880 0.7403 0.5014 0.0624 +11800TIP3 H157419 6.791 7.320 1.828 0.6904 1.8064 -1.7024 +11800TIP3 H257420 6.812 7.427 1.933 0.5591 -1.9863 2.4771 +11801TIP3 OH257421 3.567 6.394 6.841 0.1323 0.2762 -0.0376 +11801TIP3 H157422 3.571 6.409 6.747 1.5995 0.8029 0.0840 +11801TIP3 H257423 3.587 6.302 6.852 0.0682 0.2392 -0.2252 +11802TIP3 OH257424 0.278 1.146 2.789 -0.3356 0.0170 0.2390 +11802TIP3 H157425 0.281 1.134 2.694 -1.7881 1.6118 -0.0455 +11802TIP3 H257426 0.265 1.240 2.801 1.2423 0.0479 2.0753 +11803TIP3 OH257427 2.765 6.587 3.198 -0.1749 -0.1509 -0.6884 +11803TIP3 H157428 2.741 6.679 3.206 0.7942 -0.0049 1.3817 +11803TIP3 H257429 2.706 6.542 3.259 -0.0230 -0.7750 -0.9968 +11804TIP3 OH257430 4.418 2.179 9.488 0.3655 0.1577 0.1945 +11804TIP3 H157431 4.437 2.159 9.580 0.2595 0.5294 0.3011 +11804TIP3 H257432 4.331 2.218 9.490 0.3236 0.0759 -0.0765 +11805TIP3 OH257433 3.747 4.071 7.640 0.0879 0.1052 0.3352 +11805TIP3 H157434 3.806 4.131 7.595 -1.3019 -0.2949 -2.1714 +11805TIP3 H257435 3.772 4.079 7.733 1.2552 3.0321 -0.1139 +11806TIP3 OH257436 4.959 2.330 1.938 0.5875 -0.8008 -0.3589 +11806TIP3 H157437 4.998 2.411 1.904 3.2816 -1.7056 0.3000 +11806TIP3 H257438 4.949 2.345 2.032 2.3175 -1.5951 -0.0021 +11807TIP3 OH257439 0.047 5.721 8.900 0.0739 0.0700 -0.2334 +11807TIP3 H157440 0.104 5.683 8.967 -0.2103 -0.8960 -0.5273 +11807TIP3 H257441 0.107 5.763 8.839 0.5569 -1.6057 -0.9597 +11808TIP3 OH257442 1.837 2.203 8.206 0.1785 0.1445 0.2511 +11808TIP3 H157443 1.784 2.241 8.136 0.2969 -0.3345 -0.1041 +11808TIP3 H257444 1.773 2.170 8.269 0.0690 0.4344 0.2949 +11809TIP3 OH257445 3.961 1.480 1.190 0.0095 -0.3629 -0.4283 +11809TIP3 H157446 3.964 1.567 1.230 -1.2099 -0.5657 0.1263 +11809TIP3 H257447 3.871 1.470 1.161 -0.8295 -2.7536 2.5157 +11810TIP3 OH257448 0.269 0.954 2.552 -0.1805 0.7871 -0.0447 +11810TIP3 H157449 0.253 0.907 2.634 -2.1502 2.3440 0.5464 +11810TIP3 H257450 0.204 0.920 2.491 1.2966 -0.3908 -1.0471 +11811TIP3 OH257451 2.757 0.975 9.020 -0.1910 -0.5410 -0.4511 +11811TIP3 H157452 2.686 1.033 9.045 1.3235 0.8097 0.9319 +11811TIP3 H257453 2.783 1.004 8.933 0.2243 0.5736 0.0297 +11812TIP3 OH257454 4.776 1.523 7.533 0.4471 -0.1255 0.2493 +11812TIP3 H157455 4.778 1.592 7.467 2.3389 0.9911 1.3961 +11812TIP3 H257456 4.688 1.528 7.571 -0.5980 -0.6525 -1.9722 +11813TIP3 OH257457 2.793 2.266 0.121 0.3189 -0.1970 -0.5091 +11813TIP3 H157458 2.853 2.339 0.107 0.2971 0.2882 1.5716 +11813TIP3 H257459 2.746 2.258 0.039 2.3945 0.1631 -1.8205 +11814TIP3 OH257460 5.072 1.324 0.039 0.2637 -0.0941 0.0545 +11814TIP3 H157461 5.085 1.273 0.119 2.4920 -0.2903 -0.3545 +11814TIP3 H257462 5.108 1.269 -0.031 0.6172 1.0736 -0.7243 +11815TIP3 OH257463 4.891 0.488 0.906 0.1027 -0.3943 -0.0238 +11815TIP3 H157464 4.846 0.532 0.833 -0.0574 0.0339 0.3300 +11815TIP3 H257465 4.830 0.492 0.979 0.5293 -0.2154 0.3307 +11816TIP3 OH257466 3.633 4.759 0.893 0.0873 -0.5128 -0.3956 +11816TIP3 H157467 3.601 4.671 0.871 -1.1363 -0.0042 -0.7436 +11816TIP3 H257468 3.597 4.815 0.824 -0.0997 0.4297 0.4505 +11817TIP3 OH257469 4.237 0.324 8.291 -0.0663 0.0151 -0.1000 +11817TIP3 H157470 4.206 0.413 8.274 -0.5634 -0.2320 -0.5595 +11817TIP3 H257471 4.163 0.268 8.264 0.4048 -0.5496 -0.2445 +11818TIP3 OH257472 3.025 7.413 0.760 -0.2018 -0.0632 -0.6939 +11818TIP3 H157473 3.090 7.463 0.709 -0.8555 -0.6799 -2.2106 +11818TIP3 H257474 2.961 7.478 0.788 0.0386 0.2565 -0.8748 +11819TIP3 OH257475 5.610 6.890 7.604 -0.0055 0.5912 0.5704 +11819TIP3 H157476 5.697 6.918 7.634 0.4115 -0.1726 0.1256 +11819TIP3 H257477 5.551 6.958 7.635 0.4028 -0.0394 2.9953 +11820TIP3 OH257478 0.341 0.283 7.174 -0.1238 -0.4835 0.1279 +11820TIP3 H157479 0.336 0.335 7.093 -0.2822 -2.6286 -1.3136 +11820TIP3 H257480 0.259 0.235 7.177 0.4283 -1.4023 0.8741 +11821TIP3 OH257481 3.423 2.505 1.691 -0.0993 -0.1856 -0.6366 +11821TIP3 H157482 3.336 2.491 1.728 -0.4176 1.2664 -0.7692 +11821TIP3 H257483 3.407 2.551 1.609 0.7843 0.1764 -0.6222 +11822TIP3 OH257484 2.336 6.471 9.694 0.2528 0.1108 0.1669 +11822TIP3 H157485 2.383 6.451 9.775 -0.1423 1.9637 0.8881 +11822TIP3 H257486 2.325 6.566 9.695 -1.6802 -0.0434 -0.9877 +11823TIP3 OH257487 4.375 0.552 9.229 0.2156 0.3780 -0.1734 +11823TIP3 H157488 4.371 0.544 9.324 1.6006 -1.1543 -0.1937 +11823TIP3 H257489 4.397 0.644 9.213 0.3652 0.5632 1.0103 +11824TIP3 OH257490 7.082 0.526 7.454 -0.2247 -0.3482 0.2256 +11824TIP3 H157491 7.056 0.459 7.517 -0.8204 -2.2024 -1.8887 +11824TIP3 H257492 7.030 0.603 7.478 -0.7623 -1.1432 1.6942 +11825TIP3 OH257493 2.865 4.594 9.105 -0.0196 0.1191 0.2608 +11825TIP3 H157494 2.942 4.651 9.115 -0.5241 1.1360 -1.3375 +11825TIP3 H257495 2.891 4.532 9.037 -1.6773 2.5544 -2.8127 +11826TIP3 OH257496 3.838 6.024 9.654 -0.3076 0.1799 0.8649 +11826TIP3 H157497 3.791 6.079 9.715 -2.3151 2.0916 -2.1434 +11826TIP3 H257498 3.909 6.080 9.621 0.9218 -0.9145 1.5381 +11827TIP3 OH257499 3.058 0.066 8.028 0.0167 0.1658 -0.0797 +11827TIP3 H157500 3.038 0.012 7.952 0.5402 -0.4871 0.2357 +11827TIP3 H257501 2.995 0.036 8.095 0.5128 -0.2923 0.1938 +11828TIP3 OH257502 2.271 1.127 1.634 -0.3008 -0.5269 -0.2515 +11828TIP3 H157503 2.302 1.174 1.712 0.0772 -0.2381 -0.5723 +11828TIP3 H257504 2.260 1.195 1.568 1.6459 -1.0505 -1.1709 +11829TIP3 OH257505 2.372 5.321 9.600 -0.0858 -0.0800 -0.3575 +11829TIP3 H157506 2.339 5.280 9.680 0.1898 0.0690 -0.1679 +11829TIP3 H257507 2.440 5.262 9.568 -0.1049 -0.0718 -0.4151 +11830TIP3 OH257508 1.349 7.282 3.218 -0.2340 -0.4875 -0.1800 +11830TIP3 H157509 1.359 7.328 3.301 0.3513 0.7067 -0.8894 +11830TIP3 H257510 1.258 7.253 3.218 -0.2619 -0.4385 0.8372 +11831TIP3 OH257511 0.597 0.282 7.303 -0.0334 -0.0578 -0.3230 +11831TIP3 H157512 0.624 0.373 7.290 -4.0969 2.1528 3.6633 +11831TIP3 H257513 0.516 0.274 7.253 0.4565 -1.7461 -0.9332 +11832TIP3 OH257514 5.875 0.586 2.590 0.0259 0.6755 0.2603 +11832TIP3 H157515 5.932 0.617 2.660 0.3090 -0.8358 0.7345 +11832TIP3 H257516 5.791 0.569 2.632 0.5880 -1.5795 0.5882 +11833TIP3 OH257517 7.257 3.232 1.521 -0.1182 0.3007 -0.1009 +11833TIP3 H157518 7.349 3.244 1.496 -0.0481 0.2721 0.1364 +11833TIP3 H257519 7.213 3.312 1.490 -0.1687 -0.0380 -0.9284 +11834TIP3 OH257520 3.336 1.057 1.838 -0.2332 -0.4975 -0.4543 +11834TIP3 H157521 3.409 1.019 1.887 0.4121 -0.3246 -1.2635 +11834TIP3 H257522 3.310 0.989 1.777 -1.5006 -0.9726 0.5723 +11835TIP3 OH257523 3.971 0.450 8.616 0.3601 -0.1971 -0.2876 +11835TIP3 H157524 3.980 0.401 8.534 0.8687 0.9588 -0.9538 +11835TIP3 H257525 3.921 0.528 8.592 1.7778 0.9001 0.1352 +11836TIP3 OH257526 3.318 4.855 2.403 -1.0509 -0.1492 -0.1037 +11836TIP3 H157527 3.396 4.816 2.442 -1.4069 -1.8637 -1.0566 +11836TIP3 H257528 3.294 4.925 2.465 1.5450 0.8462 -0.0893 +11837TIP3 OH257529 5.273 2.062 7.579 -0.1481 0.1001 0.2836 +11837TIP3 H157530 5.222 2.012 7.643 -0.3695 0.8464 0.7027 +11837TIP3 H257531 5.211 2.126 7.543 -0.4656 -1.3237 -1.8597 +11838TIP3 OH257532 4.480 3.661 9.733 -0.6971 -0.2174 0.2717 +11838TIP3 H157533 4.403 3.677 9.678 -0.4833 0.3104 0.1215 +11838TIP3 H257534 4.462 3.710 9.813 -0.2324 0.4444 -0.0203 +11839TIP3 OH257535 6.662 6.142 9.014 -0.6568 0.2668 -0.0992 +11839TIP3 H157536 6.636 6.212 8.954 1.0283 0.0249 -1.1778 +11839TIP3 H257537 6.608 6.067 8.988 0.9020 -0.2076 -2.2392 +11840TIP3 OH257538 4.497 1.608 1.575 0.2659 -0.6994 0.2388 +11840TIP3 H157539 4.517 1.688 1.623 1.1496 -0.4035 -0.5838 +11840TIP3 H257540 4.582 1.570 1.555 -0.1468 -1.8606 0.6252 +11841TIP3 OH257541 4.825 6.974 0.223 -0.1795 -0.0772 0.5074 +11841TIP3 H157542 4.884 6.900 0.238 0.7653 0.0500 -2.1331 +11841TIP3 H257543 4.870 7.049 0.262 0.7547 -0.2327 -0.2441 +11842TIP3 OH257544 3.411 0.037 9.801 0.0696 -0.1774 -0.0509 +11842TIP3 H157545 3.468 0.002 9.870 1.9046 -0.3865 -1.5919 +11842TIP3 H257546 3.395 -0.037 9.743 -0.3773 0.3100 -0.5640 +11843TIP3 OH257547 4.009 6.540 8.200 0.2435 0.2448 0.4845 +11843TIP3 H157548 4.103 6.533 8.220 0.7923 0.4531 -1.7550 +11843TIP3 H257549 3.984 6.450 8.176 -0.0733 0.2410 0.8274 +11844TIP3 OH257550 4.227 6.189 9.369 -0.2153 -0.2546 0.2990 +11844TIP3 H157551 4.288 6.125 9.332 0.3680 0.3664 0.1602 +11844TIP3 H257552 4.274 6.272 9.364 -1.1131 0.2563 0.0986 +11845TIP3 OH257553 0.831 2.527 6.797 0.2394 0.7091 0.2620 +11845TIP3 H157554 0.780 2.607 6.810 0.4298 0.9311 -0.3805 +11845TIP3 H257555 0.905 2.535 6.858 -1.0268 -0.1065 2.0241 +11846TIP3 OH257556 4.021 2.812 3.062 -0.4260 -0.1235 0.3735 +11846TIP3 H157557 4.066 2.883 3.109 1.6327 -0.9616 -0.2497 +11846TIP3 H257558 3.947 2.789 3.119 0.9256 0.1256 2.3126 +11847TIP3 OH257559 3.448 3.469 9.868 -0.4011 0.0843 -0.2106 +11847TIP3 H157560 3.413 3.546 9.824 0.2251 0.9842 0.8240 +11847TIP3 H257561 3.451 3.493 9.961 -0.1214 -1.1510 0.1206 +11848TIP3 OH257562 6.312 0.808 9.688 -0.8681 0.2913 -0.2140 +11848TIP3 H157563 6.354 0.741 9.742 -0.6688 0.4632 -0.1541 +11848TIP3 H257564 6.384 0.856 9.649 -0.9947 -0.5319 -1.5310 +11849TIP3 OH257565 5.837 5.515 9.827 -0.4781 -0.8787 -0.7527 +11849TIP3 H157566 5.768 5.580 9.840 -0.2392 -0.7259 -0.2782 +11849TIP3 H257567 5.858 5.483 9.915 0.6086 -0.3683 -0.8229 +11850TIP3 OH257568 3.230 4.006 0.103 -0.0103 -0.8560 -0.1078 +11850TIP3 H157569 3.183 3.975 0.026 -1.2176 -0.9111 0.6209 +11850TIP3 H257570 3.242 4.100 0.088 0.9927 -1.1188 -0.9758 +11851TIP3 OH257571 5.089 0.561 1.266 -0.2408 -0.2398 -0.4267 +11851TIP3 H157572 5.102 0.476 1.308 0.3509 0.3285 0.5855 +11851TIP3 H257573 5.177 0.587 1.237 -0.3558 0.2078 -0.3760 +11852TIP3 OH257574 1.752 5.765 2.184 -0.0661 0.2791 0.0972 +11852TIP3 H157575 1.685 5.723 2.130 1.2534 0.0316 -1.4414 +11852TIP3 H257576 1.705 5.797 2.261 -1.6235 -1.4009 -0.0932 +11853TIP3 OH257577 2.518 0.962 0.433 -0.4029 0.3029 0.4384 +11853TIP3 H157578 2.504 1.033 0.496 -0.0271 1.3513 -0.6150 +11853TIP3 H257579 2.598 0.919 0.462 0.8496 1.9888 -0.3679 +11854TIP3 OH257580 1.083 5.249 0.430 0.1547 0.4291 0.0543 +11854TIP3 H157581 1.169 5.222 0.462 0.8192 1.4662 -0.7574 +11854TIP3 H257582 1.080 5.216 0.340 -0.0114 0.9655 -0.1414 +11855TIP3 OH257583 0.288 6.648 8.003 -0.6253 0.4964 0.2291 +11855TIP3 H157584 0.348 6.601 8.060 0.3927 1.0402 -0.3635 +11855TIP3 H257585 0.320 6.739 8.003 -0.9494 0.6269 -0.7375 +11856TIP3 OH257586 7.444 3.178 8.050 0.5234 0.1634 0.1567 +11856TIP3 H157587 7.356 3.216 8.047 0.8419 0.8589 -1.5660 +11856TIP3 H257588 7.490 3.219 7.976 2.8252 1.0789 1.9861 +11857TIP3 OH257589 5.913 2.366 3.192 -0.3640 0.7136 0.6493 +11857TIP3 H157590 5.873 2.311 3.259 -0.2548 -0.6667 -0.3835 +11857TIP3 H257591 5.858 2.445 3.190 -1.4201 0.0107 1.1208 +11858TIP3 OH257592 0.792 2.263 7.706 0.4577 0.7638 -0.4794 +11858TIP3 H157593 0.869 2.295 7.752 -0.0558 0.3446 0.6971 +11858TIP3 H257594 0.746 2.342 7.679 0.5296 1.0155 0.1252 +11859TIP3 OH257595 0.403 3.774 9.347 0.2468 0.1880 -0.7116 +11859TIP3 H157596 0.450 3.828 9.283 -0.3428 1.4934 -0.0755 +11859TIP3 H257597 0.311 3.801 9.338 0.1163 0.1548 0.4490 +11860TIP3 OH257598 2.162 2.695 2.243 0.0327 -0.0889 -0.2856 +11860TIP3 H157599 2.159 2.698 2.339 -0.9412 0.6824 -0.3192 +11860TIP3 H257600 2.115 2.614 2.220 1.2062 -0.8413 -0.0978 +11861TIP3 OH257601 5.529 0.477 8.040 0.3551 -0.2907 -0.2192 +11861TIP3 H157602 5.538 0.382 8.026 2.5592 -0.0264 -1.0136 +11861TIP3 H257603 5.585 0.494 8.116 0.9094 0.5263 -0.8002 +11862TIP3 OH257604 4.461 7.338 1.397 0.0491 -0.2573 0.4375 +11862TIP3 H157605 4.410 7.265 1.363 1.2412 -0.5006 -0.9440 +11862TIP3 H257606 4.524 7.298 1.457 0.2090 -0.2812 0.2560 +11863TIP3 OH257607 3.477 1.181 9.152 0.1428 -0.0940 0.2874 +11863TIP3 H157608 3.428 1.233 9.088 -0.0610 -0.4373 0.1589 +11863TIP3 H257609 3.502 1.102 9.104 1.7253 0.5216 0.0343 +11864TIP3 OH257610 5.903 2.903 8.343 0.5024 -0.1968 0.0619 +11864TIP3 H157611 5.816 2.872 8.318 0.2834 0.0874 0.4517 +11864TIP3 H257612 5.963 2.837 8.309 0.0773 -0.8291 0.5060 +11865TIP3 OH257613 7.111 1.272 2.883 0.5789 -0.3093 -0.3109 +11865TIP3 H157614 7.161 1.282 2.964 0.5658 -1.8570 -0.0729 +11865TIP3 H257615 7.020 1.281 2.911 0.6216 0.1252 -0.3179 +11866TIP3 OH257616 0.214 2.820 7.752 -0.1161 -0.3232 -0.2840 +11866TIP3 H157617 0.228 2.771 7.833 -1.7687 0.3214 0.4493 +11866TIP3 H257618 0.143 2.773 7.708 -0.8062 0.6272 -0.2171 +11867TIP3 OH257619 0.314 3.167 9.520 -0.0831 0.2273 -0.5853 +11867TIP3 H157620 0.380 3.098 9.516 -1.3896 -1.3191 2.0842 +11867TIP3 H257621 0.231 3.121 9.504 -0.9040 1.2989 0.4649 +11868TIP3 OH257622 5.687 5.909 7.738 0.8859 0.5310 -0.1514 +11868TIP3 H157623 5.633 5.836 7.769 0.6734 0.7173 -0.0840 +11868TIP3 H257624 5.640 5.987 7.765 0.2611 0.7193 -1.6954 +11869TIP3 OH257625 3.616 0.699 7.621 0.1716 0.7493 -0.3411 +11869TIP3 H157626 3.525 0.726 7.613 0.0268 0.3508 -0.0782 +11869TIP3 H257627 3.652 0.710 7.533 -0.2729 0.4150 -0.5712 +11870TIP3 OH257628 5.080 1.602 2.114 0.6471 0.2472 0.2504 +11870TIP3 H157629 5.074 1.507 2.102 -3.6966 0.4479 -0.7213 +11870TIP3 H257630 5.137 1.632 2.043 1.2530 -1.4889 -0.0522 +11871TIP3 OH257631 5.242 3.756 3.122 0.1828 0.4723 -0.1595 +11871TIP3 H157632 5.222 3.828 3.182 -1.8620 0.1764 -0.4055 +11871TIP3 H257633 5.332 3.732 3.142 -0.0947 1.0675 2.0902 +11872TIP3 OH257634 0.559 2.901 2.189 0.0712 0.4671 0.5506 +11872TIP3 H157635 0.607 2.937 2.263 -0.1973 1.1846 0.3820 +11872TIP3 H257636 0.482 2.860 2.227 -0.1628 0.9963 0.6634 +11873TIP3 OH257637 3.712 0.607 2.059 0.0389 -1.4547 -0.8059 +11873TIP3 H157638 3.744 0.556 1.985 1.0381 -2.8953 0.5291 +11873TIP3 H257639 3.702 0.543 2.130 -0.0789 -0.0261 0.5399 +11874TIP3 OH257640 2.474 3.021 9.566 0.0499 -0.0456 0.0395 +11874TIP3 H157641 2.466 2.986 9.477 2.0693 1.1680 -0.7028 +11874TIP3 H257642 2.534 2.961 9.610 0.6671 0.4651 -0.0913 +11875TIP3 OH257643 2.048 5.789 2.137 0.1365 0.0089 0.1072 +11875TIP3 H157644 1.954 5.802 2.148 0.1474 -0.9883 1.6491 +11875TIP3 H257645 2.087 5.860 2.188 0.2363 0.2399 -0.2829 +11876TIP3 OH257646 7.418 2.409 1.894 -0.3973 0.4369 0.3038 +11876TIP3 H157647 7.510 2.434 1.901 -0.2628 0.0902 -0.1203 +11876TIP3 H257648 7.412 2.363 1.810 -0.8719 0.1035 0.5113 +11877TIP3 OH257649 7.556 3.974 1.037 0.5340 0.5727 0.0455 +11877TIP3 H157650 7.505 3.915 1.094 0.8562 1.0553 0.8589 +11877TIP3 H257651 7.492 4.035 1.002 0.4854 0.9285 0.7425 +11878TIP3 OH257652 5.852 4.866 1.478 0.3162 0.2268 -0.0292 +11878TIP3 H157653 5.904 4.892 1.401 -0.4057 0.3136 -0.4952 +11878TIP3 H257654 5.761 4.871 1.449 -0.0075 0.9153 1.0293 +11879TIP3 OH257655 1.225 3.550 2.646 -0.0250 -0.3039 0.3955 +11879TIP3 H157656 1.255 3.459 2.652 -0.5605 -0.4167 1.8472 +11879TIP3 H257657 1.295 3.600 2.688 0.4345 0.0131 -0.7176 +11880TIP3 OH257658 0.032 6.740 3.399 0.1241 0.3078 -0.2328 +11880TIP3 H157659 0.032 6.809 3.465 0.1165 -0.7470 0.9295 +11880TIP3 H257660 -0.043 6.760 3.343 0.6156 1.6771 -0.4336 +11881TIP3 OH257661 5.238 7.345 1.805 -0.6917 0.2744 0.1859 +11881TIP3 H157662 5.192 7.366 1.724 1.6509 2.1794 -0.7995 +11881TIP3 H257663 5.196 7.399 1.872 -0.6684 1.1133 -0.4579 +11882TIP3 OH257664 2.093 4.974 8.097 0.4495 0.3100 0.2719 +11882TIP3 H157665 2.137 5.057 8.113 -0.1330 0.5403 0.6837 +11882TIP3 H257666 2.123 4.917 8.168 -0.5966 0.7353 1.0690 +11883TIP3 OH257667 1.636 7.578 7.789 -0.5626 0.5121 -0.9510 +11883TIP3 H157668 1.582 7.635 7.735 1.3170 2.8570 -0.5304 +11883TIP3 H257669 1.604 7.591 7.878 1.3746 2.9954 -0.4963 +11884TIP3 OH257670 7.164 3.276 7.657 -0.4904 0.1829 -0.2054 +11884TIP3 H157671 7.160 3.371 7.651 0.0742 0.2848 0.8825 +11884TIP3 H257672 7.153 3.246 7.566 1.9273 1.3811 -0.9825 +11885TIP3 OH257673 4.882 4.839 1.809 -0.0093 -0.8164 -0.5380 +11885TIP3 H157674 4.814 4.882 1.861 0.0868 -1.7765 0.4176 +11885TIP3 H257675 4.963 4.855 1.857 0.4657 0.2703 -1.6398 +11886TIP3 OH257676 6.319 3.856 1.963 0.3448 0.4015 0.1620 +11886TIP3 H157677 6.373 3.922 1.920 0.7305 0.2166 0.3590 +11886TIP3 H257678 6.297 3.793 1.894 0.5559 0.3639 0.1305 +11887TIP3 OH257679 1.437 6.501 7.538 -0.0971 -0.2290 -0.3792 +11887TIP3 H157680 1.512 6.471 7.485 -2.9018 0.0341 -5.0805 +11887TIP3 H257681 1.379 6.425 7.542 -1.5858 0.8339 -0.9772 +11888TIP3 OH257682 0.082 6.774 0.596 0.5931 0.2787 -0.0729 +11888TIP3 H157683 0.109 6.835 0.527 -0.3554 1.7353 0.7848 +11888TIP3 H257684 0.107 6.688 0.563 2.8957 1.1861 -0.8939 +11889TIP3 OH257685 2.503 1.650 9.203 -0.1649 0.1743 0.4160 +11889TIP3 H157686 2.416 1.677 9.230 -0.1265 0.3246 0.3879 +11889TIP3 H257687 2.562 1.711 9.246 -0.1233 0.6515 -0.3074 +11890TIP3 OH257688 4.326 2.146 6.907 0.4052 0.0684 0.3271 +11890TIP3 H157689 4.395 2.178 6.849 -0.7108 -0.9301 -1.6661 +11890TIP3 H257690 4.346 2.054 6.919 -2.0211 -1.0294 -2.7287 +11891TIP3 OH257691 6.816 6.260 7.277 0.0683 0.4065 -0.2317 +11891TIP3 H157692 6.756 6.333 7.264 -0.6713 -0.1764 -0.1916 +11891TIP3 H257693 6.839 6.263 7.370 0.3492 0.8104 -0.3115 +11892TIP3 OH257694 5.522 0.144 9.879 -0.4247 0.8321 0.0440 +11892TIP3 H157695 5.449 0.085 9.858 -0.2173 0.2630 0.8467 +11892TIP3 H257696 5.584 0.088 9.926 1.1436 0.9852 -1.7471 +11893TIP3 OH257697 1.978 0.832 1.210 0.3878 -0.2524 -0.0922 +11893TIP3 H157698 2.037 0.883 1.155 1.7164 -0.2196 1.3060 +11893TIP3 H257699 1.939 0.897 1.269 0.4263 -0.5512 0.2626 +11894TIP3 OH257700 7.384 7.117 9.577 -0.7014 0.0747 -0.0037 +11894TIP3 H157701 7.311 7.174 9.597 0.2288 0.7440 1.7083 +11894TIP3 H257702 7.406 7.076 9.661 -0.8680 -2.2584 -1.0393 +11895TIP3 OH257703 0.708 7.061 8.928 0.2822 0.2345 0.0732 +11895TIP3 H157704 0.659 6.979 8.937 2.6488 -1.1260 1.4899 +11895TIP3 H257705 0.706 7.099 9.016 1.2481 0.4474 0.0111 +11896TIP3 OH257706 4.992 1.692 9.840 0.0505 -0.4924 -0.5663 +11896TIP3 H157707 5.075 1.674 9.796 0.7239 -1.9916 1.1513 +11896TIP3 H257708 4.932 1.625 9.808 0.2707 -1.0025 0.0659 +11897TIP3 OH257709 0.635 0.123 7.546 0.3414 0.1024 -0.3820 +11897TIP3 H157710 0.634 0.160 7.457 0.1226 -1.0911 -0.8943 +11897TIP3 H257711 0.544 0.131 7.576 0.4245 0.5484 -0.2331 +11898TIP3 OH257712 2.590 1.677 1.289 -0.1538 0.0205 0.7853 +11898TIP3 H157713 2.651 1.740 1.326 1.9919 -1.1661 -0.5096 +11898TIP3 H257714 2.577 1.706 1.199 -1.3820 0.1394 0.9820 +11899TIP3 OH257715 6.496 1.069 8.084 -0.0003 -0.3396 0.6066 +11899TIP3 H157716 6.466 1.105 8.001 -0.3445 0.1581 0.9418 +11899TIP3 H257717 6.583 1.107 8.096 -0.1366 -0.0477 0.6917 +11900TIP3 OH257718 6.114 5.357 1.953 -0.0035 -0.0065 -0.2443 +11900TIP3 H157719 6.148 5.291 1.893 0.6013 -1.3367 1.4831 +11900TIP3 H257720 6.180 5.427 1.951 -0.2317 0.2048 -1.4466 +11901TIP3 OH257721 2.793 5.422 0.374 0.3536 -0.1798 0.1001 +11901TIP3 H157722 2.714 5.421 0.320 0.3537 -2.0061 0.0610 +11901TIP3 H257723 2.863 5.449 0.315 -0.4591 3.7061 0.6320 +11902TIP3 OH257724 1.161 0.621 9.013 -0.0059 0.7992 0.2243 +11902TIP3 H157725 1.214 0.700 9.030 1.2782 0.1699 -0.6311 +11902TIP3 H257726 1.129 0.594 9.099 -2.1982 3.3645 0.3477 +11903TIP3 OH257727 3.966 2.531 1.934 0.1977 0.2932 0.4755 +11903TIP3 H157728 4.036 2.531 1.869 -0.5241 -0.4672 -0.3203 +11903TIP3 H257729 3.968 2.619 1.972 2.0415 0.0705 0.9781 +11904TIP3 OH257730 1.612 6.160 2.645 0.4443 -0.0990 0.6244 +11904TIP3 H157731 1.556 6.129 2.716 -1.7558 -2.0972 -1.7753 +11904TIP3 H257732 1.674 6.088 2.630 -1.0844 -1.0986 -1.3481 +11905TIP3 OH257733 1.433 1.536 9.553 0.0492 -0.3301 -0.6103 +11905TIP3 H157734 1.476 1.561 9.634 -2.1574 1.5444 0.0838 +11905TIP3 H257735 1.369 1.470 9.579 -0.2558 -0.1598 -0.9253 +11906TIP3 OH257736 4.676 7.516 1.325 -1.2962 0.1866 0.3040 +11906TIP3 H157737 4.705 7.572 1.396 -1.0652 -0.3018 0.5976 +11906TIP3 H257738 4.610 7.458 1.365 -1.4398 0.1626 0.0357 +11907TIP3 OH257739 1.545 4.276 0.725 0.0462 -0.0771 0.1825 +11907TIP3 H157740 1.457 4.303 0.752 0.8453 1.5723 1.3590 +11907TIP3 H257741 1.602 4.346 0.758 1.7268 -0.7543 -1.1571 +11908TIP3 OH257742 4.950 5.139 7.779 0.2522 -0.1299 0.2827 +11908TIP3 H157743 4.869 5.133 7.830 0.5051 0.9834 0.8464 +11908TIP3 H257744 4.985 5.050 7.779 -1.6804 -0.9497 -1.2001 +11909TIP3 OH257745 7.210 0.475 7.023 0.2418 0.2431 0.1493 +11909TIP3 H157746 7.192 0.385 7.049 -2.6430 0.4572 -0.8006 +11909TIP3 H257747 7.249 0.468 6.936 2.7083 -0.1117 1.1841 +11910TIP3 OH257748 3.865 7.026 0.084 0.0844 0.2048 0.4052 +11910TIP3 H157749 3.928 7.041 0.154 -1.2041 -0.8640 1.8561 +11910TIP3 H257750 3.796 7.091 0.099 -0.8209 -0.8461 0.9311 +11911TIP3 OH257751 5.018 6.364 9.210 -0.2209 0.3971 0.2536 +11911TIP3 H157752 4.980 6.431 9.266 -0.5274 0.5096 -0.0867 +11911TIP3 H257753 5.063 6.305 9.270 -0.1075 0.8072 0.5680 +11912TIP3 OH257754 0.908 0.332 7.284 0.0291 0.1829 0.0015 +11912TIP3 H157755 0.906 0.331 7.380 -1.9842 -0.2904 -0.0021 +11912TIP3 H257756 0.855 0.408 7.259 -2.2924 -1.5531 -0.6890 +11913TIP3 OH257757 4.896 2.085 0.122 -0.0344 0.5983 -0.4263 +11913TIP3 H157758 4.806 2.076 0.153 -0.1292 -1.0871 -1.0839 +11913TIP3 H257759 4.944 2.018 0.170 1.0018 1.7914 0.2779 +11914TIP3 OH257760 3.522 2.272 0.248 -0.0461 -0.3057 0.2624 +11914TIP3 H157761 3.526 2.208 0.320 -0.8191 0.1835 0.7494 +11914TIP3 H257762 3.460 2.235 0.186 -1.9851 0.8290 1.4366 +11915TIP3 OH257763 6.073 1.614 7.190 -0.2981 0.7335 0.1630 +11915TIP3 H157764 5.987 1.616 7.147 0.0631 -1.4560 -0.7958 +11915TIP3 H257765 6.086 1.522 7.214 1.6464 1.0727 0.5900 +11916TIP3 OH257766 5.605 6.058 8.787 -0.1350 0.7020 -0.4722 +11916TIP3 H157767 5.596 6.010 8.870 0.6304 -0.0001 -0.7930 +11916TIP3 H257768 5.684 6.111 8.799 -0.4786 1.2242 -0.4594 +11917TIP3 OH257769 6.683 6.669 3.228 0.4040 0.8958 0.1727 +11917TIP3 H157770 6.684 6.574 3.239 1.0254 0.7409 -1.0548 +11917TIP3 H257771 6.756 6.688 3.169 -0.1755 2.0487 -0.2162 +11918TIP3 OH257772 5.690 2.712 2.742 -0.8322 0.6019 -0.2694 +11918TIP3 H157773 5.613 2.758 2.710 0.1411 1.6350 -1.2673 +11918TIP3 H257774 5.754 2.721 2.671 0.9126 1.6572 1.3468 +11919TIP3 OH257775 4.677 1.350 2.778 0.1138 0.3280 0.7866 +11919TIP3 H157776 4.749 1.299 2.742 0.7498 1.3452 0.5819 +11919TIP3 H257777 4.622 1.285 2.823 -0.0088 -0.7724 -0.8765 +11920TIP3 OH257778 1.558 1.520 2.502 -0.3288 0.2036 0.6778 +11920TIP3 H157779 1.583 1.453 2.565 2.0504 -0.4341 -0.8024 +11920TIP3 H257780 1.559 1.602 2.553 -1.4410 -0.6229 2.0843 +11921TIP3 OH257781 7.461 5.305 0.920 -0.0310 -0.2246 -0.2273 +11921TIP3 H157782 7.450 5.358 0.841 -0.2452 0.2474 0.1094 +11921TIP3 H257783 7.554 5.284 0.922 0.2977 1.1440 0.2415 +11922TIP3 OH257784 4.227 2.940 9.570 -0.5231 0.3606 -0.1927 +11922TIP3 H157785 4.253 3.014 9.626 0.2319 -0.4809 0.6144 +11922TIP3 H257786 4.145 2.909 9.609 -0.3222 0.1644 0.0825 +11923TIP3 OH257787 5.212 1.165 1.116 0.3209 -0.0444 0.4614 +11923TIP3 H157788 5.166 1.091 1.155 -0.9643 0.6479 0.3260 +11923TIP3 H257789 5.287 1.180 1.173 0.7576 -1.6021 0.3375 +11924TIP3 OH257790 2.665 2.008 2.335 0.1525 -0.6466 -0.2946 +11924TIP3 H157791 2.607 2.083 2.344 -1.0482 -1.7291 1.7280 +11924TIP3 H257792 2.751 2.047 2.314 -0.8081 1.1168 -1.1974 +11925TIP3 OH257793 0.664 6.429 2.500 0.3494 0.2029 -0.2740 +11925TIP3 H157794 0.696 6.400 2.585 -0.6180 -1.0590 -0.3202 +11925TIP3 H257795 0.593 6.490 2.520 -1.6275 -2.0355 -0.1036 +11926TIP3 OH257796 1.279 0.139 1.816 -0.2009 -0.1912 0.0999 +11926TIP3 H157797 1.257 0.076 1.885 -1.9429 1.2000 0.8885 +11926TIP3 H257798 1.207 0.133 1.753 0.1861 0.2145 -0.3980 +11927TIP3 OH257799 3.351 5.779 2.583 -0.0547 0.2940 0.2436 +11927TIP3 H157800 3.432 5.799 2.630 1.3577 0.4365 -2.0949 +11927TIP3 H257801 3.309 5.864 2.571 -0.0247 0.3538 0.5523 +11928TIP3 OH257802 5.906 1.115 8.082 0.2073 0.6606 -0.1162 +11928TIP3 H157803 5.987 1.094 8.127 -1.2996 1.5476 3.3812 +11928TIP3 H257804 5.878 1.198 8.121 -2.3321 0.4304 -1.2432 +11929TIP3 OH257805 6.103 2.729 2.812 -0.2672 -0.2470 0.3808 +11929TIP3 H157806 6.186 2.769 2.839 -1.2636 2.9839 -0.8767 +11929TIP3 H257807 6.041 2.755 2.880 -0.9793 0.6719 -0.5764 +11930TIP3 OH257808 7.394 4.726 7.278 0.1029 -0.1855 0.3354 +11930TIP3 H157809 7.319 4.736 7.219 0.0318 -0.0928 0.4419 +11930TIP3 H257810 7.457 4.676 7.227 -0.2498 -0.7484 0.4381 +11931TIP3 OH257811 5.881 6.800 0.184 0.3774 0.3452 1.1719 +11931TIP3 H157812 5.858 6.756 0.266 0.2170 -0.7814 0.5446 +11931TIP3 H257813 5.969 6.768 0.163 -0.5368 -1.3656 -0.3531 +11932TIP3 OH257814 3.697 6.946 6.793 -0.7797 0.0261 0.0124 +11932TIP3 H157815 3.674 6.915 6.705 -2.3102 -0.9680 0.7214 +11932TIP3 H257816 3.672 6.875 6.851 0.7715 0.4178 1.2375 +11933TIP3 OH257817 1.071 5.987 1.641 -0.6637 0.3262 -0.1036 +11933TIP3 H157818 1.135 6.049 1.676 -0.3343 0.6488 -1.2613 +11933TIP3 H257819 1.119 5.904 1.635 -0.0823 0.7543 -1.7433 +11934TIP3 OH257820 6.305 1.825 0.996 0.5539 -0.1014 0.5806 +11934TIP3 H157821 6.253 1.746 0.983 -0.7155 0.7159 0.5282 +11934TIP3 H257822 6.243 1.890 1.029 1.6004 0.8355 0.7803 +11935TIP3 OH257823 7.388 2.240 6.847 -0.3223 0.2838 -0.1663 +11935TIP3 H157824 7.357 2.306 6.785 -0.1651 -1.6868 -2.5084 +11935TIP3 H257825 7.315 2.179 6.857 -0.3461 0.5442 1.6654 +11936TIP3 OH257826 4.847 5.071 8.754 -0.4140 -0.0730 0.4211 +11936TIP3 H157827 4.777 5.021 8.710 0.0472 -1.2452 0.9841 +11936TIP3 H257828 4.925 5.052 8.703 -0.4599 1.1730 -0.1561 +11937TIP3 OH257829 3.840 0.191 0.085 -0.1963 -0.1743 0.4592 +11937TIP3 H157830 3.917 0.245 0.100 -0.6815 0.0004 2.7308 +11937TIP3 H257831 3.872 0.114 0.039 1.0173 0.6761 -0.1551 +11938TIP3 OH257832 4.637 4.270 7.991 0.1910 -0.0790 -0.4020 +11938TIP3 H157833 4.693 4.296 8.064 -1.6129 0.4961 0.8237 +11938TIP3 H257834 4.687 4.201 7.947 2.0938 0.7794 0.2900 +11939TIP3 OH257835 2.851 1.218 9.559 0.4105 -0.2062 -0.5365 +11939TIP3 H157836 2.850 1.301 9.510 0.8762 -0.6242 -1.2826 +11939TIP3 H257837 2.795 1.160 9.508 1.1637 -0.7469 -0.7724 +11940TIP3 OH257838 1.387 1.990 1.152 -0.1749 -0.6797 0.2679 +11940TIP3 H157839 1.418 1.905 1.122 2.0948 -0.3452 1.4322 +11940TIP3 H257840 1.413 2.051 1.083 2.1433 -0.3768 1.3072 +11941TIP3 OH257841 0.613 1.194 8.530 0.1052 -0.6148 0.0368 +11941TIP3 H157842 0.613 1.262 8.463 0.4780 -0.2587 0.3894 +11941TIP3 H257843 0.521 1.176 8.546 0.0105 -0.4977 -0.3632 +11942TIP3 OH257844 3.414 2.408 7.403 -0.7103 -0.2159 0.1851 +11942TIP3 H157845 3.328 2.415 7.444 -1.3873 -0.8843 -1.0451 +11942TIP3 H257846 3.409 2.464 7.326 0.1487 0.1419 0.3731 +11943TIP3 OH257847 3.838 1.578 7.104 -0.2517 0.3188 0.2663 +11943TIP3 H157848 3.842 1.645 7.036 0.9896 -0.0188 -0.0131 +11943TIP3 H257849 3.844 1.495 7.058 -0.8821 0.0308 0.6852 +11944TIP3 OH257850 1.803 6.134 1.871 -1.1221 -0.4700 -0.2297 +11944TIP3 H157851 1.747 6.061 1.897 -0.4408 -0.5375 1.1004 +11944TIP3 H257852 1.774 6.207 1.926 1.1613 -0.9356 1.7531 +11945TIP3 OH257853 3.573 4.909 0.673 -0.3695 -0.5475 0.2804 +11945TIP3 H157854 3.620 4.992 0.666 0.1448 -0.8209 0.4492 +11945TIP3 H257855 3.490 4.925 0.629 -0.5748 0.2838 0.9351 +11946TIP3 OH257856 5.716 1.245 2.612 -0.4362 0.1032 -0.3879 +11946TIP3 H157857 5.805 1.210 2.618 -0.4570 -0.2030 -1.6707 +11946TIP3 H257858 5.728 1.335 2.581 -0.5498 0.2935 0.1019 +11947TIP3 OH257859 1.893 0.782 0.849 0.4796 -0.6750 0.2309 +11947TIP3 H157860 1.870 0.723 0.920 1.2781 -1.2294 0.0442 +11947TIP3 H257861 1.939 0.727 0.786 -0.4906 -0.2655 -0.8737 +11948TIP3 OH257862 2.326 6.491 0.517 0.3846 0.1243 0.2284 +11948TIP3 H157863 2.316 6.575 0.472 0.9296 0.8575 1.4075 +11948TIP3 H257864 2.289 6.506 0.604 0.4896 -0.8646 0.4560 +11949TIP3 OH257865 2.795 3.926 2.741 0.2186 0.0856 0.1921 +11949TIP3 H157866 2.758 3.849 2.784 1.1448 -0.1067 0.6885 +11949TIP3 H257867 2.882 3.898 2.712 0.6745 1.0002 0.6064 +11950TIP3 OH257868 4.454 1.995 3.269 -0.8626 -0.0360 -0.1841 +11950TIP3 H157869 4.390 1.936 3.308 0.5680 -1.1111 0.6481 +11950TIP3 H257870 4.506 1.939 3.212 -0.0157 0.5833 -0.0422 +11951TIP3 OH257871 5.549 4.680 1.764 0.8540 -0.0903 -0.1965 +11951TIP3 H157872 5.639 4.664 1.792 0.0957 -1.2860 1.7514 +11951TIP3 H257873 5.556 4.695 1.670 3.2978 1.7806 0.1606 +11952TIP3 OH257874 6.032 5.507 0.288 0.4278 -0.5372 -0.7141 +11952TIP3 H157875 5.948 5.489 0.330 0.3720 1.4540 0.1274 +11952TIP3 H257876 6.091 5.530 0.360 1.3168 -0.5679 -1.4104 +11953TIP3 OH257877 7.363 0.708 0.802 1.1368 -0.4024 0.0455 +11953TIP3 H157878 7.404 0.712 0.888 1.2691 -1.3720 0.0433 +11953TIP3 H257879 7.269 0.714 0.819 1.1306 -1.1832 0.3132 +11954TIP3 OH257880 7.006 7.125 8.294 0.1024 0.2946 -0.1466 +11954TIP3 H157881 7.026 7.043 8.338 1.0412 0.4534 -0.2721 +11954TIP3 H257882 6.987 7.101 8.204 0.5030 0.2278 -0.2134 +11955TIP3 OH257883 2.489 1.481 8.586 -0.1407 0.0444 -0.0665 +11955TIP3 H157884 2.423 1.510 8.522 0.0913 0.2826 -0.1978 +11955TIP3 H257885 2.560 1.446 8.533 0.0730 0.2853 0.0584 +11956TIP3 OH257886 2.773 6.420 2.967 0.1067 0.5404 -0.1160 +11956TIP3 H157887 2.683 6.388 2.974 -0.7111 2.3007 -1.5887 +11956TIP3 H257888 2.782 6.481 3.041 -0.0199 0.6076 -0.1557 +11957TIP3 OH257889 6.032 0.140 2.550 0.3624 -0.0295 -0.5751 +11957TIP3 H157890 5.964 0.138 2.618 -0.4456 -0.7138 -1.3767 +11957TIP3 H257891 6.061 0.231 2.549 1.1802 -0.2125 1.4229 +11958TIP3 OH257892 0.508 6.218 2.348 0.2861 -0.3489 -0.1838 +11958TIP3 H157893 0.427 6.224 2.399 -0.8908 3.4689 -2.1128 +11958TIP3 H257894 0.572 6.268 2.399 -0.1804 1.2610 -1.0954 +11959TIP3 OH257895 0.101 6.793 2.234 -0.8249 0.0219 0.2356 +11959TIP3 H157896 0.092 6.814 2.327 -0.6352 -0.1717 0.2976 +11959TIP3 H257897 0.186 6.750 2.227 -1.0202 -0.3400 0.0418 +11960TIP3 OH257898 2.067 1.675 2.084 -0.2300 0.3577 0.4280 +11960TIP3 H157899 2.105 1.587 2.094 -1.1794 -0.2360 -0.9763 +11960TIP3 H257900 1.978 1.660 2.052 0.3802 1.8625 -2.2864 +11961TIP3 OH257901 6.371 0.034 0.698 0.0107 -0.4902 0.3608 +11961TIP3 H157902 6.350 0.122 0.666 2.4483 0.2586 0.5628 +11961TIP3 H257903 6.401 -0.012 0.620 0.0773 -0.6801 0.4986 +11962TIP3 OH257904 5.799 3.583 8.126 -0.1786 -0.0371 -0.4546 +11962TIP3 H157905 5.766 3.507 8.079 -1.9595 0.6185 -0.3448 +11962TIP3 H257906 5.727 3.646 8.124 1.0658 1.4848 -0.1418 +11963TIP3 OH257907 4.062 4.799 0.267 0.6860 -0.4113 0.5613 +11963TIP3 H157908 4.094 4.813 0.356 -0.9194 1.1010 0.9426 +11963TIP3 H257909 3.989 4.738 0.277 1.4304 -1.4151 0.0688 +11964TIP3 OH257910 3.025 3.690 9.258 0.0318 -0.9571 0.2691 +11964TIP3 H157911 2.930 3.681 9.255 0.1904 -2.9835 -0.8680 +11964TIP3 H257912 3.040 3.777 9.294 -2.2813 0.1803 -1.2646 +11965TIP3 OH257913 3.199 5.832 8.681 -0.1101 0.2227 -0.1389 +11965TIP3 H157914 3.263 5.868 8.620 -0.4467 0.0368 -0.6050 +11965TIP3 H257915 3.117 5.832 8.632 -0.2819 -0.3949 0.1466 +11966TIP3 OH257916 0.099 5.317 1.151 0.2575 -0.0537 -0.3506 +11966TIP3 H157917 0.131 5.256 1.085 1.8198 -0.0892 0.3965 +11966TIP3 H257918 0.137 5.286 1.233 -1.4198 0.1520 0.5514 +11967TIP3 OH257919 5.253 2.833 9.121 0.0646 0.4363 -0.0625 +11967TIP3 H157920 5.215 2.909 9.165 -0.5996 -0.8015 1.6080 +11967TIP3 H257921 5.335 2.817 9.167 0.2378 0.1959 -0.4483 +11968TIP3 OH257922 5.072 4.185 1.481 -0.1270 0.0428 -0.0333 +11968TIP3 H157923 5.023 4.229 1.551 -0.4917 0.1454 -0.3478 +11968TIP3 H257924 5.080 4.251 1.412 0.2793 -0.0404 -0.0661 +11969TIP3 OH257925 1.521 6.881 1.739 0.2922 -0.1422 0.0960 +11969TIP3 H157926 1.505 6.874 1.644 0.6661 -1.9832 0.1311 +11969TIP3 H257927 1.460 6.949 1.768 0.9211 1.2317 -1.6133 +11970TIP3 OH257928 3.581 5.137 0.934 -0.4375 0.2774 0.8375 +11970TIP3 H157929 3.624 5.116 1.016 -0.7890 0.6663 1.1277 +11970TIP3 H257930 3.651 5.138 0.869 0.0868 1.4616 1.3945 +11971TIP3 OH257931 2.020 7.312 2.831 -0.1864 -0.0356 -0.1661 +11971TIP3 H157932 2.034 7.249 2.901 1.5366 0.2536 -0.2028 +11971TIP3 H257933 1.945 7.364 2.859 -1.6066 -2.0291 -0.1077 +11972TIP3 OH257934 3.088 0.917 6.961 -0.1106 0.0875 0.1074 +11972TIP3 H157935 3.103 0.823 6.949 -2.0942 -0.4155 1.1503 +11972TIP3 H257936 3.075 0.950 6.873 -1.4293 -1.0281 -0.1509 +11973TIP3 OH257937 4.091 2.431 8.131 0.1853 -0.0063 -0.0993 +11973TIP3 H157938 4.126 2.513 8.166 -0.8628 0.5130 -0.2164 +11973TIP3 H257939 4.129 2.424 8.044 1.4603 -0.4268 0.4734 +11974TIP3 OH257940 5.242 3.667 8.593 -0.0205 -0.1198 -0.6736 +11974TIP3 H157941 5.191 3.601 8.640 3.1481 -0.6051 2.5104 +11974TIP3 H257942 5.258 3.628 8.507 -1.6707 -1.6056 -0.3746 +11975TIP3 OH257943 4.855 2.863 1.312 -0.5385 0.2225 0.2159 +11975TIP3 H157944 4.874 2.769 1.306 -0.6902 0.1369 0.9418 +11975TIP3 H257945 4.769 2.867 1.354 -0.6293 0.6810 -0.0116 +11976TIP3 OH257946 5.846 1.915 0.574 0.5648 0.3190 0.5778 +11976TIP3 H157947 5.872 1.918 0.482 2.4480 1.8617 1.0843 +11976TIP3 H257948 5.859 1.824 0.600 -1.2312 -0.4315 -0.9604 +11977TIP3 OH257949 5.384 5.782 9.687 0.2940 -0.1582 -0.1794 +11977TIP3 H157950 5.434 5.863 9.696 -1.2656 0.8130 0.2060 +11977TIP3 H257951 5.410 5.747 9.601 2.7615 -0.5608 0.6491 +11978TIP3 OH257952 4.534 6.224 8.979 0.0888 0.7395 -0.1914 +11978TIP3 H157953 4.441 6.245 8.980 -0.6059 -1.9258 -0.5341 +11978TIP3 H257954 4.557 6.219 8.886 -0.4865 -2.3362 -0.2791 +11979TIP3 OH257955 0.154 5.588 2.172 0.4500 0.4240 0.2076 +11979TIP3 H157956 0.150 5.622 2.262 -2.2413 -0.4108 0.4742 +11979TIP3 H257957 0.104 5.651 2.121 1.4264 0.5410 -0.6347 +11980TIP3 OH257958 0.590 0.907 1.558 -0.6011 0.2110 0.0764 +11980TIP3 H157959 0.577 0.883 1.650 -0.9525 0.0917 -0.0027 +11980TIP3 H257960 0.685 0.912 1.548 -0.4489 -1.8781 -0.0832 +11981TIP3 OH257961 5.910 6.474 2.684 -0.3119 0.1692 0.5914 +11981TIP3 H157962 5.986 6.528 2.661 0.6681 -1.3721 0.0335 +11981TIP3 H257963 5.886 6.503 2.772 0.3576 1.2983 0.4276 +11982TIP3 OH257964 2.354 5.170 7.587 0.1969 0.0214 0.3109 +11982TIP3 H157965 2.386 5.207 7.505 -0.1173 -0.2357 0.0722 +11982TIP3 H257966 2.365 5.241 7.651 -0.8810 0.7158 -0.2509 +11983TIP3 OH257967 1.868 7.180 6.737 -0.4163 -0.1681 -0.0997 +11983TIP3 H157968 1.914 7.219 6.812 -1.6194 1.2754 -0.0690 +11983TIP3 H257969 1.888 7.086 6.743 0.4940 0.0836 1.3264 +11984TIP3 OH257970 6.496 0.900 7.163 0.0215 -0.0649 0.4946 +11984TIP3 H157971 6.467 0.897 7.072 -0.3189 -0.8312 0.6209 +11984TIP3 H257972 6.425 0.944 7.209 2.0557 4.6564 -0.2526 +11985TIP3 OH257973 7.526 2.026 1.968 0.3780 -0.5284 0.7789 +11985TIP3 H157974 7.452 2.039 1.908 0.7526 -0.7577 0.2647 +11985TIP3 H257975 7.511 1.939 2.006 0.2663 -0.4827 0.8397 +11986TIP3 OH257976 0.523 5.582 1.178 -0.3682 0.5710 0.0026 +11986TIP3 H157977 0.575 5.594 1.098 -0.9231 1.7760 -0.1984 +11986TIP3 H257978 0.575 5.522 1.232 -0.2321 -0.6982 -1.4744 +11987TIP3 OH257979 3.014 6.623 9.598 -0.4736 -0.0841 -0.3042 +11987TIP3 H157980 2.958 6.672 9.538 -0.4141 -0.9924 -1.1127 +11987TIP3 H257981 3.029 6.539 9.555 0.9293 -0.1310 0.2194 +11988TIP3 OH257982 6.918 5.265 9.579 -0.6550 -0.6033 0.6730 +11988TIP3 H157983 6.927 5.356 9.608 -1.4729 -0.4889 0.5821 +11988TIP3 H257984 7.000 5.247 9.532 -0.8610 0.3842 -0.0965 +11989TIP3 OH257985 7.101 0.401 6.513 0.3050 0.2011 0.1167 +11989TIP3 H157986 7.187 0.394 6.555 0.6934 -0.7551 -0.8062 +11989TIP3 H257987 7.117 0.383 6.421 -0.6722 1.4544 -0.3340 +11990TIP3 OH257988 0.172 5.098 2.322 0.0766 0.2334 -0.0114 +11990TIP3 H157989 0.201 5.146 2.243 -0.1112 -0.7855 -0.7185 +11990TIP3 H257990 0.112 5.158 2.366 -3.0539 -0.5727 -2.7544 +11991TIP3 OH257991 1.780 0.145 0.990 -0.8517 -0.1415 -0.0199 +11991TIP3 H157992 1.732 0.104 0.918 1.0438 -1.4197 -0.6232 +11991TIP3 H257993 1.851 0.194 0.947 -1.7885 2.1055 0.8091 +11992TIP3 OH257994 0.979 7.084 8.849 0.6604 -0.3834 -0.3316 +11992TIP3 H157995 0.885 7.084 8.867 0.2887 0.7370 -2.0613 +11992TIP3 H257996 1.005 6.992 8.854 -0.2190 -0.5843 1.4743 +11993TIP3 OH257997 1.934 4.174 7.473 -0.5292 0.1673 -0.3275 +11993TIP3 H157998 1.933 4.258 7.519 -0.1133 -0.3070 0.5656 +11993TIP3 H257999 1.848 4.168 7.431 0.1589 1.9660 -2.1351 +11994TIP3 OH258000 3.496 6.601 8.210 0.0859 0.0524 0.1084 +11994TIP3 H158001 3.575 6.560 8.175 -0.0571 1.3505 -1.9278 +11994TIP3 H258002 3.529 6.669 8.270 0.4486 -0.2764 0.2889 +11995TIP3 OH258003 5.255 1.417 7.440 0.1899 -0.0552 -0.8331 +11995TIP3 H158004 5.178 1.474 7.444 -0.6839 -1.1553 -1.1811 +11995TIP3 H258005 5.220 1.329 7.458 1.6991 -0.3353 1.1212 +11996TIP3 OH258006 5.521 7.246 7.576 0.1470 -0.2106 -0.0264 +11996TIP3 H158007 5.465 7.320 7.551 -1.2020 -1.2921 -0.3286 +11996TIP3 H258008 5.560 7.217 7.493 -1.4005 -1.4521 -0.3713 +11997TIP3 OH258009 0.707 0.216 3.308 0.4753 0.2283 -0.4640 +11997TIP3 H158010 0.777 0.157 3.279 -0.0711 -0.0688 -1.2173 +11997TIP3 H258011 0.626 0.167 3.290 0.0678 0.5514 0.4276 +11998TIP3 OH258012 0.225 4.609 8.787 -0.1965 0.2463 0.3009 +11998TIP3 H158013 0.199 4.526 8.748 1.5036 0.4270 -1.3654 +11998TIP3 H258014 0.145 4.661 8.789 -1.0937 -1.1142 0.5521 +11999TIP3 OH258015 6.184 4.895 0.783 -0.3572 -0.1515 -0.0107 +11999TIP3 H158016 6.269 4.855 0.800 -0.6878 -0.8320 0.1059 +11999TIP3 H258017 6.204 4.982 0.749 0.3733 -0.0584 0.6308 +12000TIP3 OH258018 0.200 5.663 1.429 0.1281 -0.0387 0.2705 +12000TIP3 H158019 0.287 5.642 1.463 -0.7464 -3.0762 0.8935 +12000TIP3 H258020 0.175 5.586 1.379 -2.1014 0.8851 -0.1274 +12001TIP3 OH258021 2.621 2.846 1.852 0.4492 0.1338 0.1208 +12001TIP3 H158022 2.603 2.939 1.840 -0.4174 -0.0979 -0.5241 +12001TIP3 H258023 2.560 2.818 1.920 -0.7047 -0.3530 -1.0570 +12002TIP3 OH258024 4.330 3.790 0.327 0.4544 -0.3930 0.4793 +12002TIP3 H158025 4.345 3.884 0.335 -0.3761 -0.2579 0.5363 +12002TIP3 H258026 4.260 3.782 0.262 1.5905 -1.0621 -0.7048 +12003TIP3 OH258027 3.387 5.799 8.176 0.0171 -0.6897 -0.1916 +12003TIP3 H158028 3.404 5.710 8.146 0.9126 -0.2339 -1.1097 +12003TIP3 H258029 3.296 5.798 8.206 -0.1038 -1.8028 -0.5662 +12004TIP3 OH258030 2.594 2.834 9.356 -0.2074 0.5989 0.2355 +12004TIP3 H158031 2.670 2.884 9.387 1.1065 -1.1112 -0.1045 +12004TIP3 H258032 2.581 2.864 9.266 0.4210 0.5257 0.1121 +12005TIP3 OH258033 6.588 0.397 2.477 -0.2997 0.4533 -0.0584 +12005TIP3 H158034 6.560 0.306 2.466 -0.2706 0.3876 0.3896 +12005TIP3 H258035 6.678 0.398 2.444 0.1271 0.0395 1.0338 +12006TIP3 OH258036 4.960 4.754 7.299 0.0504 -0.3097 0.3155 +12006TIP3 H158037 4.911 4.833 7.277 -0.2044 -0.2688 1.0013 +12006TIP3 H258038 4.894 4.684 7.302 0.5594 -1.0093 -2.4171 +12007TIP3 OH258039 6.748 1.362 2.495 0.2136 -0.3552 0.0553 +12007TIP3 H158040 6.753 1.343 2.588 1.2306 -0.4860 -0.0097 +12007TIP3 H258041 6.677 1.306 2.462 -1.0960 0.7216 0.9784 +12008TIP3 OH258042 4.396 0.004 7.182 0.6456 -0.4048 -0.1630 +12008TIP3 H158043 4.386 0.095 7.156 -0.2400 -0.0361 1.3524 +12008TIP3 H258044 4.466 0.004 7.247 0.3228 -0.7335 0.1901 +12009TIP3 OH258045 1.596 3.939 8.725 0.2035 -0.2621 -0.9378 +12009TIP3 H158046 1.618 3.972 8.638 -1.1166 -0.7722 -1.5040 +12009TIP3 H258047 1.658 3.868 8.740 0.3788 -0.2331 -1.5145 +12010TIP3 OH258048 3.990 0.230 7.813 -0.2847 0.3531 -0.0472 +12010TIP3 H158049 3.966 0.197 7.899 -0.7736 -0.8793 -0.6379 +12010TIP3 H258050 3.917 0.286 7.786 -0.4877 0.1152 0.0109 +12011TIP3 OH258051 0.739 0.883 0.956 -0.4256 0.1304 0.2813 +12011TIP3 H158052 0.726 0.822 1.028 -1.3622 1.7151 1.5358 +12011TIP3 H258053 0.782 0.959 0.995 0.7914 0.2895 -1.2390 +12012TIP3 OH258054 4.257 4.243 0.101 -0.7248 0.7596 -0.2003 +12012TIP3 H158055 4.345 4.274 0.078 -0.4449 -0.6340 -1.1181 +12012TIP3 H258056 4.211 4.238 0.018 -1.5099 0.9344 0.2140 +12013TIP3 OH258057 6.653 5.799 8.493 -0.4327 -0.7356 -0.5440 +12013TIP3 H158058 6.602 5.853 8.433 -1.2354 -1.1550 -0.2527 +12013TIP3 H258059 6.654 5.847 8.575 0.7566 -0.1104 -0.8981 +12014TIP3 OH258060 1.035 3.531 8.287 0.1755 0.1771 0.1630 +12014TIP3 H158061 1.039 3.444 8.327 0.7655 0.4137 0.6293 +12014TIP3 H258062 1.086 3.587 8.346 -0.4348 0.9002 0.0207 +12015TIP3 OH258063 4.582 5.679 3.089 0.2799 -0.0045 -0.1670 +12015TIP3 H158064 4.617 5.764 3.114 0.0626 0.7070 -2.1282 +12015TIP3 H258065 4.488 5.694 3.076 0.2555 -0.5049 -0.6264 +12016TIP3 OH258066 2.824 6.649 0.020 0.3268 -0.1315 -0.4936 +12016TIP3 H158067 2.784 6.728 -0.016 -0.5654 -0.4829 -0.2888 +12016TIP3 H258068 2.875 6.613 -0.052 -0.2312 -0.0113 -0.9555 +12017TIP3 OH258069 1.667 2.148 9.776 -0.0948 -0.2161 -0.2237 +12017TIP3 H158070 1.636 2.063 9.745 0.5920 -0.6823 0.3745 +12017TIP3 H258071 1.594 2.207 9.757 0.4699 -0.3262 -3.3052 +12018TIP3 OH258072 4.365 3.485 6.851 -0.4629 0.2205 0.0320 +12018TIP3 H158073 4.432 3.553 6.848 0.3268 -0.4230 1.6070 +12018TIP3 H258074 4.380 3.432 6.773 -1.3859 2.0580 -1.4631 +12019TIP3 OH258075 2.238 5.624 1.094 -0.3620 0.1249 0.4328 +12019TIP3 H158076 2.257 5.679 1.169 0.1058 -1.0332 1.2062 +12019TIP3 H258077 2.146 5.598 1.104 0.1094 -1.2681 1.4927 +12020TIP3 OH258078 3.411 6.152 0.340 -0.0146 -0.7989 0.7115 +12020TIP3 H158079 3.464 6.177 0.415 -1.0295 -1.0875 1.5563 +12020TIP3 H258080 3.344 6.094 0.376 -2.1294 1.1024 0.0615 +12021TIP3 OH258081 0.086 6.568 7.839 -0.7687 -0.0555 -0.4368 +12021TIP3 H158082 0.113 6.589 7.929 -0.7049 0.0182 -0.4728 +12021TIP3 H258083 0.135 6.630 7.785 1.1361 -1.7105 -0.7324 +12022TIP3 OH258084 5.689 6.739 8.907 -0.2824 0.0010 0.0614 +12022TIP3 H158085 5.735 6.673 8.856 -2.2602 -1.8941 0.5574 +12022TIP3 H258086 5.609 6.756 8.857 -1.1421 -0.1596 1.3172 +12023TIP3 OH258087 5.741 0.007 9.744 0.0540 0.3456 -0.5488 +12023TIP3 H158088 5.676 0.072 9.718 -0.9516 -1.0967 -1.8402 +12023TIP3 H258089 5.712 -0.022 9.831 0.1740 1.1877 -0.2243 +12024TIP3 OH258090 1.428 3.428 0.209 0.3294 -0.1712 1.2187 +12024TIP3 H158091 1.362 3.380 0.159 0.2798 0.2281 0.8961 +12024TIP3 H258092 1.499 3.364 0.222 1.6924 0.4879 -1.9722 +12025TIP3 OH258093 7.420 1.421 7.977 0.2258 0.7159 0.1703 +12025TIP3 H158094 7.437 1.500 7.926 1.4865 0.2704 -0.1217 +12025TIP3 H258095 7.326 1.404 7.964 0.2031 1.4729 -0.7343 +12026TIP3 OH258096 7.166 0.426 1.533 0.6579 0.1616 0.0944 +12026TIP3 H158097 7.148 0.481 1.610 0.1374 -0.5073 0.4590 +12026TIP3 H258098 7.105 0.352 1.541 1.3246 -0.4572 -0.3975 +12027TIP3 OH258099 1.216 7.129 6.527 -0.3019 0.2296 0.3325 +12027TIP3 H158100 1.129 7.095 6.543 -0.5883 0.0721 -1.3927 +12027TIP3 H258101 1.265 7.056 6.489 0.8046 0.1235 1.8452 +12028TIP3 OH258102 6.174 5.697 9.873 0.1648 -0.6773 0.0873 +12028TIP3 H158103 6.234 5.636 9.914 -0.4185 -1.3794 -0.0812 +12028TIP3 H258104 6.126 5.645 9.809 0.5236 0.2336 -0.9452 +12029TIP3 OH258105 1.267 5.793 0.906 -0.3888 0.3632 -0.6822 +12029TIP3 H158106 1.273 5.710 0.858 -0.8021 0.3759 -0.7594 +12029TIP3 H258107 1.237 5.856 0.841 -2.5737 0.0499 -0.0656 +12030TIP3 OH258108 2.773 6.787 8.583 0.0190 0.0852 -0.8419 +12030TIP3 H158109 2.788 6.747 8.669 1.0188 -1.0766 -1.5324 +12030TIP3 H258110 2.859 6.787 8.541 -0.5414 0.2174 -2.0317 +12031TIP3 OH258111 5.144 7.007 0.782 -0.4794 0.3425 0.6424 +12031TIP3 H158112 5.088 6.983 0.857 -1.6279 0.8000 -0.0483 +12031TIP3 H258113 5.085 7.050 0.721 0.8833 2.0113 0.4260 +12032TIP3 OH258114 1.856 0.808 7.282 0.4180 -0.3354 -0.4416 +12032TIP3 H158115 1.926 0.743 7.284 1.2297 0.5205 2.4513 +12032TIP3 H258116 1.874 0.860 7.204 2.6327 -0.5326 -0.1129 +12033TIP3 OH258117 5.132 0.285 6.904 -0.3039 -0.4732 -0.0819 +12033TIP3 H158118 5.202 0.254 6.847 -0.4566 -0.3502 -0.3371 +12033TIP3 H258119 5.059 0.303 6.845 0.1867 1.6168 -0.1564 +12034TIP3 OH258120 5.078 3.733 0.572 -0.8280 0.5637 0.4802 +12034TIP3 H158121 5.046 3.662 0.515 -1.8106 1.0606 0.4008 +12034TIP3 H258122 5.054 3.705 0.660 0.9419 -0.3401 0.7183 +12035TIP3 OH258123 0.644 2.434 9.760 -0.0695 0.3832 0.0475 +12035TIP3 H158124 0.648 2.354 9.708 -1.5913 1.4692 -1.9068 +12035TIP3 H258125 0.582 2.490 9.712 2.2608 3.4428 0.3206 +12036TIP3 OH258126 0.799 6.582 9.708 0.0032 -0.0060 -0.0150 +12036TIP3 H158127 0.733 6.532 9.756 0.3725 -0.5710 -0.0844 +12036TIP3 H258128 0.781 6.674 9.730 -1.2049 -0.1017 -0.5453 +12037TIP3 OH258129 4.783 0.763 8.330 0.1266 0.5764 0.4395 +12037TIP3 H158130 4.842 0.838 8.339 1.2552 0.0205 -1.6753 +12037TIP3 H258131 4.753 0.767 8.240 -0.1740 -1.2490 0.4229 +12038TIP3 OH258132 7.263 5.383 9.863 -0.8027 -0.3705 -0.3145 +12038TIP3 H158133 7.210 5.337 9.797 -1.3626 -0.0489 -0.0966 +12038TIP3 H258134 7.330 5.319 9.889 -0.3345 -0.3710 -1.4655 +12039TIP3 OH258135 5.316 5.378 7.497 0.0838 0.2838 0.5020 +12039TIP3 H158136 5.283 5.335 7.418 -1.1490 0.1520 1.0671 +12039TIP3 H258137 5.355 5.459 7.465 1.0414 -0.5075 -0.4083 +12040TIP3 OH258138 3.547 3.964 7.455 -0.0224 -0.1718 -0.2864 +12040TIP3 H158139 3.617 4.014 7.497 1.7325 -1.1466 -1.8714 +12040TIP3 H258140 3.513 3.907 7.525 -0.8269 1.8717 1.0735 +12041TIP3 OH258141 0.986 1.671 1.856 0.3540 -0.4998 -0.1579 +12041TIP3 H158142 1.013 1.581 1.839 0.3970 -0.6760 0.7834 +12041TIP3 H258143 1.016 1.688 1.945 -0.8574 -0.0109 0.1628 +12042TIP3 OH258144 4.053 0.401 6.645 -0.0275 -0.2732 0.7500 +12042TIP3 H158145 4.077 0.309 6.649 -2.2021 -0.9661 -0.5430 +12042TIP3 H258146 4.085 0.431 6.560 -0.4992 -0.2164 0.5896 +12043TIP3 OH258147 2.163 2.686 8.906 0.3649 0.1566 0.2105 +12043TIP3 H158148 2.161 2.771 8.861 -2.1918 -0.5555 -1.1976 +12043TIP3 H258149 2.201 2.706 8.992 0.1972 2.6429 -0.2078 +12044TIP3 OH258150 6.073 7.387 0.299 0.3280 0.0599 0.4685 +12044TIP3 H158151 6.011 7.327 0.341 -0.3689 0.7497 0.4457 +12044TIP3 H258152 6.120 7.427 0.373 1.2459 -0.9510 0.4679 +12045TIP3 OH258153 5.360 2.524 1.191 -0.4897 0.0731 -0.0564 +12045TIP3 H158154 5.369 2.455 1.256 0.5922 -1.4716 -1.7380 +12045TIP3 H258155 5.450 2.548 1.169 -0.7215 -0.8574 -2.3306 +12046TIP3 OH258156 3.099 2.715 1.059 -0.8428 0.2204 -0.1102 +12046TIP3 H158157 3.013 2.694 1.095 -0.9926 -1.2800 -1.2896 +12046TIP3 H258158 3.086 2.723 0.965 0.4452 -0.9168 -0.4228 +12047TIP3 OH258159 5.863 5.420 8.141 0.5516 0.0042 -0.2379 +12047TIP3 H158160 5.777 5.463 8.148 1.1898 1.2708 0.1469 +12047TIP3 H258161 5.859 5.350 8.207 1.1184 2.4474 2.6323 +12048TIP3 OH258162 0.210 4.368 2.354 -0.0688 -0.4419 0.7124 +12048TIP3 H158163 0.128 4.319 2.359 -0.4608 0.1542 0.2708 +12048TIP3 H258164 0.248 4.359 2.442 -1.7832 1.2490 1.7209 +12049TIP3 OH258165 5.771 0.247 7.804 0.0437 -0.1438 0.3406 +12049TIP3 H158166 5.790 0.238 7.898 0.2085 1.1601 0.4563 +12049TIP3 H258167 5.789 0.161 7.767 0.2661 -0.5912 1.4652 +12050TIP3 OH258168 6.222 2.127 2.617 0.5940 -0.2537 0.3767 +12050TIP3 H158169 6.220 2.072 2.695 1.1974 0.0573 0.6138 +12050TIP3 H258170 6.156 2.194 2.633 1.8757 0.8281 1.3873 +12051TIP3 OH258171 0.973 3.128 9.629 0.2043 0.1499 0.0731 +12051TIP3 H158172 0.903 3.090 9.575 2.0180 -2.4908 -0.6468 +12051TIP3 H258173 0.951 3.221 9.636 -2.6529 -0.3364 -1.1825 +12052TIP3 OH258174 4.720 6.190 2.699 -0.3691 0.3931 0.7935 +12052TIP3 H158175 4.743 6.101 2.725 0.2346 0.0285 -0.8705 +12052TIP3 H258176 4.627 6.185 2.677 -0.1704 -0.0236 -0.0002 +12053TIP3 OH258177 0.151 0.068 7.474 0.3999 -0.5600 0.5451 +12053TIP3 H158178 0.065 0.038 7.503 0.2070 1.0830 1.8641 +12053TIP3 H258179 0.145 0.163 7.476 2.0659 -0.4091 0.0604 +12054TIP3 OH258180 3.344 6.118 8.604 0.2537 0.5572 -0.5252 +12054TIP3 H158181 3.333 6.193 8.663 -1.4307 -0.6640 0.8337 +12054TIP3 H258182 3.424 6.075 8.634 1.5252 2.0459 -1.6536 +12055TIP3 OH258183 6.333 6.272 2.356 0.5022 -0.4856 0.6190 +12055TIP3 H158184 6.398 6.303 2.293 -0.7439 0.0659 -0.4342 +12055TIP3 H258185 6.370 6.295 2.441 2.2518 -1.3142 0.1404 +12056TIP3 OH258186 2.873 5.971 7.588 0.0147 0.7374 -0.5083 +12056TIP3 H158187 2.945 5.942 7.645 1.6463 -0.0574 -2.8480 +12056TIP3 H258188 2.856 5.897 7.531 -1.5767 1.5095 -1.0777 +12057TIP3 OH258189 0.220 0.277 8.955 0.3926 -0.2081 0.0003 +12057TIP3 H158190 0.273 0.297 9.032 0.4085 1.2619 -0.3490 +12057TIP3 H258191 0.236 0.184 8.938 -0.1198 -0.7271 2.1161 +12058TIP3 OH258192 0.644 7.307 8.793 0.2271 -0.0628 0.0829 +12058TIP3 H158193 0.640 7.371 8.864 -2.3130 -0.5837 0.5083 +12058TIP3 H258194 0.686 7.231 8.832 1.1842 0.5387 0.2482 +12059TIP3 OH258195 0.151 3.858 1.909 -0.5229 -0.0219 0.3061 +12059TIP3 H158196 0.118 3.817 1.829 -1.3707 1.7614 -0.2964 +12059TIP3 H258197 0.236 3.894 1.885 -0.7340 0.4296 0.2263 +12060TIP3 OH258198 5.767 0.040 8.512 0.4247 0.6197 -0.0235 +12060TIP3 H158199 5.812 -0.013 8.577 1.2763 0.2625 -0.8917 +12060TIP3 H258200 5.716 0.103 8.564 -1.2675 -1.5146 1.0533 +12061TIP3 OH258201 2.056 4.972 8.570 0.2654 0.1212 -0.1666 +12061TIP3 H158202 2.073 5.062 8.542 0.1114 -0.6268 -3.0755 +12061TIP3 H258203 1.979 4.978 8.626 0.0941 1.7691 -0.5194 +12062TIP3 OH258204 3.123 4.399 7.764 1.4165 -0.1994 -0.6043 +12062TIP3 H158205 3.080 4.447 7.693 1.4312 0.3554 -0.2470 +12062TIP3 H258206 3.055 4.344 7.801 0.4980 1.9229 1.0712 +12063TIP3 OH258207 5.497 3.345 7.748 0.0484 -0.2538 0.1056 +12063TIP3 H158208 5.411 3.380 7.727 -0.7822 -0.3785 2.9057 +12063TIP3 H258209 5.492 3.253 7.724 -0.2136 -0.0381 -0.7049 +12064TIP3 OH258210 7.382 6.204 2.044 -0.2491 0.3206 0.0953 +12064TIP3 H158211 7.370 6.299 2.047 -0.5267 0.2709 0.7373 +12064TIP3 H258212 7.383 6.183 1.951 0.0964 0.9865 -0.0622 +12065TIP3 OH258213 2.504 6.528 7.746 0.2176 -0.1104 -0.1268 +12065TIP3 H158214 2.426 6.483 7.714 0.0284 0.3114 -0.2611 +12065TIP3 H258215 2.576 6.492 7.694 -0.0041 0.1243 -0.6008 +12066TIP3 OH258216 3.664 3.075 9.684 -0.5529 0.2093 0.2999 +12066TIP3 H158217 3.665 2.984 9.654 3.2028 -0.0776 0.7444 +12066TIP3 H258218 3.717 3.074 9.764 0.7489 2.9220 -0.4062 +12067TIP3 OH258219 6.990 2.830 1.983 -0.1342 -0.1760 0.0771 +12067TIP3 H158220 6.968 2.905 2.039 -0.6884 -1.6743 1.9789 +12067TIP3 H258221 7.053 2.779 2.035 0.2588 -1.0159 -1.1807 +12068TIP3 OH258222 2.651 6.605 9.071 -0.1339 0.3119 0.3492 +12068TIP3 H158223 2.676 6.628 9.160 0.7447 -0.9293 0.4508 +12068TIP3 H258224 2.595 6.677 9.042 0.9923 1.5978 1.2696 +12069TIP3 OH258225 5.673 5.427 8.504 0.6668 -0.4116 -0.3504 +12069TIP3 H158226 5.757 5.468 8.484 1.7598 -1.4248 1.8234 +12069TIP3 H258227 5.659 5.446 8.597 -0.3033 -2.2722 -0.0745 +12070TIP3 OH258228 6.076 3.826 0.107 -0.1285 0.6407 0.1924 +12070TIP3 H158229 6.044 3.781 0.029 1.0134 2.0501 -1.1551 +12070TIP3 H258230 6.091 3.756 0.170 1.1470 -0.8561 -1.6520 +12071TIP3 OH258231 1.007 6.814 8.670 0.0675 0.3946 -0.8932 +12071TIP3 H158232 0.932 6.810 8.729 0.8735 -0.7388 0.1146 +12071TIP3 H258233 0.969 6.808 8.582 -1.0221 -0.0934 -0.4114 +12072TIP3 OH258234 4.145 2.651 1.235 0.2792 0.1797 0.1941 +12072TIP3 H158235 4.071 2.664 1.295 0.2160 -1.3105 0.4743 +12072TIP3 H258236 4.214 2.613 1.290 0.8904 0.5819 -0.2885 +12073TIP3 OH258237 4.455 7.142 3.121 -0.3549 0.3755 -0.4987 +12073TIP3 H158238 4.520 7.199 3.080 0.2685 0.8488 1.0854 +12073TIP3 H258239 4.375 7.196 3.124 -0.6010 0.1062 -1.6338 +12074TIP3 OH258240 3.731 6.654 9.919 0.8416 -0.2193 -0.9552 +12074TIP3 H158241 3.726 6.604 10.001 0.2677 0.8897 -0.2830 +12074TIP3 H258242 3.813 6.627 9.879 1.1156 -0.8037 -0.0270 +12075TIP3 OH258243 4.621 4.276 9.517 -0.6827 -0.2290 -0.5807 +12075TIP3 H158244 4.610 4.298 9.425 -2.6970 -1.8587 -0.8080 +12075TIP3 H258245 4.536 4.295 9.557 -0.5441 -1.5920 0.4603 +12076TIP3 OH258246 7.480 6.397 0.546 -0.0312 0.1082 0.2268 +12076TIP3 H158247 7.530 6.453 0.486 1.6069 0.3676 1.7570 +12076TIP3 H258248 7.443 6.458 0.610 -0.5564 -0.2939 0.3043 +12077TIP3 OH258249 3.752 6.727 7.684 -0.4856 -0.2978 0.1145 +12077TIP3 H158250 3.722 6.665 7.617 -1.8034 -1.3136 1.5959 +12077TIP3 H258251 3.837 6.693 7.712 -0.1081 -0.0864 -0.7289 +12078TIP3 OH258252 7.030 2.569 9.381 0.1945 -0.5697 0.4056 +12078TIP3 H158253 7.067 2.651 9.349 -2.6303 1.2444 1.3493 +12078TIP3 H258254 7.073 2.555 9.465 -0.8384 1.2635 1.3109 +12079TIP3 OH258255 7.550 0.606 2.944 -0.0446 0.4110 -0.0886 +12079TIP3 H158256 7.492 0.623 3.019 0.4309 -0.2230 0.4412 +12079TIP3 H258257 7.636 0.595 2.983 -0.0102 -1.3009 -0.5707 +12080TIP3 OH258258 2.784 1.988 7.515 -0.0473 0.5813 0.2017 +12080TIP3 H158259 2.770 2.075 7.480 0.0807 1.2559 1.7523 +12080TIP3 H258260 2.746 1.990 7.603 -3.4641 -2.0612 -0.9977 +12081TIP3 OH258261 4.577 6.662 1.322 0.3489 -0.2047 0.4822 +12081TIP3 H158262 4.506 6.705 1.371 -0.2943 0.5724 -1.0368 +12081TIP3 H258263 4.552 6.570 1.319 -0.7140 0.0807 -0.1538 +12082TIP3 OH258264 4.564 2.961 8.011 0.3502 -0.2427 -0.7005 +12082TIP3 H158265 4.636 2.899 7.995 0.5961 0.4787 -2.6097 +12082TIP3 H258266 4.491 2.925 7.961 0.0298 0.1618 -0.5212 +12083TIP3 OH258267 3.955 2.301 6.896 0.7539 -0.1081 0.2314 +12083TIP3 H158268 3.960 2.394 6.871 1.6588 -1.0268 -3.8251 +12083TIP3 H258269 3.865 2.276 6.876 0.5046 -0.1171 1.3453 +12084TIP3 OH258270 0.635 7.082 1.094 -0.6640 -0.0152 -0.5549 +12084TIP3 H158271 0.706 7.020 1.110 -0.8371 -0.4912 -1.5585 +12084TIP3 H258272 0.594 7.094 1.179 0.5458 0.1821 0.0153 +12085TIP3 OH258273 6.942 3.279 9.161 -0.0052 -0.2780 0.2008 +12085TIP3 H158274 6.910 3.292 9.071 -0.8688 1.7314 0.7574 +12085TIP3 H258275 6.872 3.231 9.204 -0.1589 -0.1060 0.1440 +12086TIP3 OH258276 6.264 5.219 0.744 0.7945 -0.1451 -0.2196 +12086TIP3 H158277 6.208 5.214 0.666 1.4726 -1.5142 -0.6616 +12086TIP3 H258278 6.207 5.255 0.812 -0.3523 -0.6271 -0.8904 +12087TIP3 OH258279 5.612 1.695 0.377 0.7757 0.5623 -0.7092 +12087TIP3 H158280 5.543 1.629 0.384 -0.4969 1.6353 -2.3646 +12087TIP3 H258281 5.581 1.767 0.432 1.6159 0.2649 0.1867 +12088TIP3 OH258282 4.309 4.005 9.512 -0.2345 0.5946 -0.2704 +12088TIP3 H158283 4.268 3.919 9.519 -0.3453 0.7255 0.8151 +12088TIP3 H258284 4.258 4.049 9.444 0.3013 -0.4432 -1.3807 +12089TIP3 OH258285 7.070 3.385 8.475 -0.0551 0.2658 -0.2854 +12089TIP3 H158286 7.056 3.477 8.497 1.0672 0.5297 -0.6397 +12089TIP3 H258287 7.157 3.382 8.435 1.0438 -1.3234 2.0082 +12090TIP3 OH258288 3.466 6.051 7.487 0.3228 -0.3347 -0.4594 +12090TIP3 H158289 3.429 6.002 7.414 -1.0838 1.3077 -0.9352 +12090TIP3 H258290 3.558 6.062 7.465 0.0858 -0.5368 -1.6068 +12091TIP3 OH258291 4.098 6.222 1.885 0.2662 -0.2934 0.6780 +12091TIP3 H158292 4.107 6.161 1.811 -0.0035 -1.9089 1.9227 +12091TIP3 H258293 4.173 6.202 1.941 -0.1381 0.1556 1.3819 +12092TIP3 OH258294 2.091 0.472 7.953 -0.0406 0.6676 0.0019 +12092TIP3 H158295 2.001 0.505 7.954 -0.3157 0.1552 -2.1042 +12092TIP3 H258296 2.087 0.392 7.900 1.7123 0.8720 -0.5146 +12093TIP3 OH258297 0.208 6.285 0.511 0.0198 0.1777 0.5522 +12093TIP3 H158298 0.247 6.209 0.468 -0.3095 0.3795 -0.1119 +12093TIP3 H258299 0.163 6.249 0.587 -1.1636 -0.4769 -0.4146 +12094TIP3 OH258300 6.098 1.380 2.420 -0.8102 -0.6574 0.1273 +12094TIP3 H158301 6.068 1.330 2.344 -2.0554 1.5030 -0.8885 +12094TIP3 H258302 6.189 1.400 2.401 -1.3041 0.5151 -1.2522 +12095TIP3 OH258303 2.414 6.857 2.748 0.1248 -0.6805 0.1777 +12095TIP3 H158304 2.425 6.767 2.780 0.4772 -0.3916 0.9184 +12095TIP3 H258305 2.331 6.886 2.786 -0.2003 -0.8356 -0.4135 +12096TIP3 OH258306 2.978 5.808 2.666 0.8754 -0.1814 0.5404 +12096TIP3 H158307 2.886 5.832 2.661 1.1384 0.7960 0.2249 +12096TIP3 H258308 3.012 5.823 2.578 1.3191 -0.6391 0.6241 +12097TIP3 OH258309 4.175 3.876 1.199 0.4068 0.0883 1.0555 +12097TIP3 H158310 4.262 3.837 1.199 1.2385 1.8217 0.6311 +12097TIP3 H258311 4.189 3.965 1.165 -1.9657 -0.5273 -1.9547 +12098TIP3 OH258312 6.505 1.729 9.310 0.3905 0.3398 0.4273 +12098TIP3 H158313 6.452 1.794 9.264 -0.0891 0.1298 0.6761 +12098TIP3 H258314 6.504 1.652 9.254 1.8501 0.8785 -0.3912 +12099TIP3 OH258315 5.583 5.727 9.179 -0.5238 0.6205 0.0641 +12099TIP3 H158316 5.536 5.757 9.101 -0.4596 0.9130 0.1354 +12099TIP3 H258317 5.673 5.758 9.165 -0.3067 -0.0805 -0.1536 +12100TIP3 OH258318 2.610 1.995 9.704 0.3527 -0.0009 -0.1131 +12100TIP3 H158319 2.546 1.938 9.661 0.7281 0.4633 -1.3320 +12100TIP3 H258320 2.561 2.073 9.729 0.3786 0.2383 -0.8003 +12101TIP3 OH258321 4.698 5.835 1.172 -0.7092 0.0522 -0.0968 +12101TIP3 H158322 4.756 5.911 1.167 -0.0282 -0.4975 -0.7251 +12101TIP3 H258323 4.612 5.873 1.191 -0.2458 0.9132 0.3864 +12102TIP3 OH258324 4.316 5.181 2.228 -0.5694 0.1196 0.0360 +12102TIP3 H158325 4.302 5.121 2.154 -0.1684 -0.1696 0.1922 +12102TIP3 H258326 4.400 5.223 2.209 -1.0116 0.8983 -0.2497 +12103TIP3 OH258327 1.617 4.639 1.005 0.0835 -0.1455 -0.0109 +12103TIP3 H158328 1.583 4.573 1.066 0.1573 -1.1163 -0.9911 +12103TIP3 H258329 1.642 4.713 1.061 -0.2593 -0.8369 1.0850 +12104TIP3 OH258330 7.365 5.213 0.562 -0.0971 0.0128 0.3987 +12104TIP3 H158331 7.446 5.164 0.576 -0.6680 -0.9327 0.5189 +12104TIP3 H258332 7.391 5.289 0.509 0.4831 -1.6467 -1.8780 +12105TIP3 OH258333 4.908 6.010 1.177 -0.2636 -0.0486 -0.0174 +12105TIP3 H158334 4.905 6.102 1.203 -2.2333 0.5541 -2.0196 +12105TIP3 H258335 4.997 5.982 1.198 -0.5239 1.2928 3.7400 +12106TIP3 OH258336 1.814 7.454 1.199 0.3377 0.4534 -0.3437 +12106TIP3 H158337 1.770 7.498 1.126 1.3371 2.0292 -0.0524 +12106TIP3 H258338 1.827 7.523 1.264 1.0581 -0.5159 0.5690 +12107TIP3 OH258339 0.165 6.767 1.776 0.0667 0.6552 0.2024 +12107TIP3 H158340 0.244 6.823 1.777 0.7331 -0.1251 -1.9768 +12107TIP3 H258341 0.169 6.719 1.858 1.0564 1.6992 0.8078 +12108TIP3 OH258342 6.509 0.170 9.367 0.0655 0.1318 -1.0282 +12108TIP3 H158343 6.482 0.252 9.324 -1.7538 -1.2911 -2.7752 +12108TIP3 H258344 6.495 0.102 9.301 -2.6907 -2.2040 1.6681 +12109TIP3 OH258345 2.196 6.400 2.092 0.3918 -0.3431 -0.3880 +12109TIP3 H158346 2.201 6.479 2.146 -0.1425 -0.4030 -0.2519 +12109TIP3 H258347 2.274 6.350 2.116 1.6648 0.9086 -1.7027 +12110TIP3 OH258348 0.856 6.866 7.308 0.1394 -0.0739 0.7595 +12110TIP3 H158349 0.810 6.790 7.272 0.7667 -1.3777 2.5813 +12110TIP3 H258350 0.926 6.884 7.245 -1.5534 0.7013 -1.0262 +12111TIP3 OH258351 6.915 3.662 8.454 -0.1754 -0.5104 -0.5136 +12111TIP3 H158352 6.832 3.687 8.492 -0.7019 -2.6529 -0.1372 +12111TIP3 H258353 6.897 3.652 8.360 -0.6145 -1.9306 -0.2920 +12112TIP3 OH258354 1.717 6.995 0.844 0.5149 0.1097 -0.2057 +12112TIP3 H158355 1.717 6.952 0.759 -0.0335 1.4311 -0.9025 +12112TIP3 H258356 1.809 7.018 0.859 0.4187 1.2613 -1.2024 +12113TIP3 OH258357 3.671 5.220 2.134 -0.0114 0.1670 -0.0007 +12113TIP3 H158358 3.740 5.156 2.118 1.6138 1.5207 1.1574 +12113TIP3 H258359 3.603 5.171 2.179 1.8181 -0.5368 2.2131 +12114TIP3 OH258360 4.455 3.915 9.938 0.3406 0.6370 0.1355 +12114TIP3 H158361 4.401 3.979 9.984 -0.4366 0.0037 0.1341 +12114TIP3 H258362 4.441 3.934 9.845 -1.5861 -0.8191 0.0557 +12115TIP3 OH258363 2.036 1.430 2.506 0.0304 -0.4624 -0.1606 +12115TIP3 H158364 2.086 1.467 2.579 -0.4949 -2.4214 1.2925 +12115TIP3 H258365 1.997 1.506 2.463 -0.5852 0.7307 2.3177 +12116TIP3 OH258366 0.473 1.949 1.644 -0.1824 0.0325 0.1430 +12116TIP3 H158367 0.403 1.887 1.661 -0.3318 0.0544 -0.3697 +12116TIP3 H258368 0.455 2.023 1.703 -0.2497 -0.2185 0.4386 +12117TIP3 OH258369 4.279 2.796 1.607 0.1350 -0.3907 0.6122 +12117TIP3 H158370 4.194 2.794 1.563 -0.4249 0.0107 1.6273 +12117TIP3 H258371 4.322 2.874 1.572 -0.3667 0.0128 0.8626 +12118TIP3 OH258372 0.018 2.052 0.475 -0.0854 0.4486 -0.0167 +12118TIP3 H158373 -0.017 2.070 0.387 0.7065 1.8838 -0.0556 +12118TIP3 H258374 0.080 2.123 0.492 -0.6222 0.5062 1.9326 +12119TIP3 OH258375 6.954 4.066 8.616 0.1976 0.4675 -0.7388 +12119TIP3 H158376 7.001 3.983 8.606 0.3524 0.5733 -0.9027 +12119TIP3 H258377 7.016 4.132 8.586 0.9657 0.9047 1.6419 +12120TIP3 OH258378 4.450 4.950 8.410 -0.1577 -0.2416 0.0386 +12120TIP3 H158379 4.356 4.943 8.391 -0.0451 0.0774 -0.6925 +12120TIP3 H258380 4.471 4.870 8.458 -0.6263 -0.7522 -0.5830 +12121SOD SOD58381 7.577 4.911 2.274 0.2047 -0.4137 0.0784 +12122SOD SOD58382 1.768 1.385 2.982 0.5024 -0.1222 -0.0609 +12123SOD SOD58383 0.870 3.679 7.234 0.0017 0.5216 -0.0349 +12124SOD SOD58384 0.667 1.917 3.178 -0.5143 -0.3877 0.0379 +12125SOD SOD58385 5.907 6.559 7.706 -0.4968 0.4756 -0.2883 +12126SOD SOD58386 3.247 2.993 6.777 0.4747 -0.0584 -0.5008 +12127SOD SOD58387 1.295 7.464 6.642 -0.2349 0.0890 -0.0221 +12128SOD SOD58388 1.340 5.383 8.498 0.0815 -0.1865 0.3554 +12129SOD SOD58389 4.913 3.161 3.163 -0.0906 0.4975 0.1911 +12130SOD SOD58390 3.626 6.887 7.794 0.4106 0.3048 -0.0424 +12131SOD SOD58391 3.641 3.908 1.008 -0.1947 -0.1308 -0.0237 +12132SOD SOD58392 1.962 5.350 2.462 0.2231 -0.6275 0.2437 +12133SOD SOD58393 2.521 2.031 6.552 -0.0838 0.7431 0.1712 +12134SOD SOD58394 6.820 6.332 2.805 0.2125 -0.1877 0.0242 +12135SOD SOD58395 1.847 0.364 1.642 -0.0650 0.2343 0.4603 +12136SOD SOD58396 4.500 1.707 2.737 -0.1532 -0.3901 0.3486 +12137SOD SOD58397 5.121 4.512 6.990 -0.1008 0.5848 -0.0889 +12138SOD SOD58398 3.196 5.620 2.664 0.8636 -0.0235 -0.3475 +12139SOD SOD58399 0.235 2.431 7.013 0.1076 0.0771 -0.0007 +12140SOD SOD58400 1.518 6.906 6.649 -0.1232 0.2617 0.6408 +12141SOD SOD58401 3.788 0.593 6.826 -0.2416 0.5172 -0.1938 +12142SOD SOD58402 3.802 3.384 2.745 -0.0605 -0.4158 -0.9203 +12143SOD SOD58403 6.229 0.781 7.791 -0.1858 -0.6261 -0.0752 +12144SOD SOD58404 2.546 4.920 2.550 0.0597 -0.1692 0.0804 +12145SOD SOD58405 5.895 6.797 2.966 -0.6072 0.5670 0.3661 +12146SOD SOD58406 4.138 4.156 7.588 -0.0677 -0.0974 -0.9231 +12147SOD SOD58407 6.328 2.582 2.453 0.1936 0.1415 -0.3020 +12148SOD SOD58408 5.226 6.989 7.290 0.0895 -0.3649 -0.1830 +12149SOD SOD58409 7.554 4.154 6.951 0.0998 0.0536 0.0488 +12150SOD SOD58410 0.228 4.776 7.100 0.0076 -0.3565 -0.3792 +12151SOD SOD58411 0.752 3.881 2.780 -0.1122 -0.1820 -0.1676 +12152SOD SOD58412 3.749 4.097 6.514 -0.3333 0.7762 0.1839 +12153SOD SOD58413 2.194 4.299 6.947 -0.2929 -0.1355 -0.0497 +12154SOD SOD58414 0.213 6.696 3.252 0.4370 -0.1308 -0.0947 +12155SOD SOD58415 6.742 1.590 2.642 -0.3899 -0.0067 0.2136 +12156SOD SOD58416 6.328 4.732 2.510 0.1488 -0.1773 0.5368 +12157SOD SOD58417 4.754 5.495 2.939 -0.1746 0.2856 -0.2586 +12158SOD SOD58418 3.533 6.264 2.265 0.1161 0.2135 0.4588 +12159SOD SOD58419 0.324 5.057 8.608 0.1002 -0.1054 -0.0903 +12160SOD SOD58420 2.956 1.793 2.476 0.0930 0.2907 -0.1315 +12161SOD SOD58421 2.865 6.599 2.517 -0.5455 0.0790 -0.2549 +12162SOD SOD58422 5.300 2.367 0.474 0.6367 0.6750 -0.1453 +12163SOD SOD58423 6.229 0.046 3.327 0.5055 -0.7907 -0.0544 +12164SOD SOD58424 3.705 1.428 6.801 -0.0669 0.2903 0.2006 +12165SOD SOD58425 2.998 1.173 7.040 -0.2921 -0.3639 0.4031 +12166SOD SOD58426 6.647 3.764 2.922 -0.9635 0.2757 -0.1066 +12167SOD SOD58427 7.073 7.485 2.979 -0.0869 0.5201 0.7630 +12168SOD SOD58428 4.137 5.191 3.101 0.3635 0.1435 0.1351 +12169SOD SOD58429 0.578 3.660 7.022 0.0945 0.2401 0.9315 +12170SOD SOD58430 5.669 3.906 9.821 -0.0720 -0.0096 -0.1128 +12171SOD SOD58431 6.997 5.285 2.323 0.2801 -0.2193 0.7563 +12172SOD SOD58432 4.256 3.362 7.035 0.5803 0.1047 -0.6055 +12173SOD SOD58433 0.522 1.600 7.307 0.0017 -0.5772 -0.1921 +12174SOD SOD58434 7.344 6.129 2.306 -0.4815 -0.1347 0.0897 +12175SOD SOD58435 2.503 5.559 1.754 -0.0422 0.1439 0.2529 +12176SOD SOD58436 3.742 7.293 7.032 0.1294 -0.6276 -0.4328 +12177SOD SOD58437 5.938 2.242 2.981 -0.1632 -0.4529 0.0946 +12178SOD SOD58438 0.121 7.490 6.909 0.0292 -0.0123 0.6388 +12179SOD SOD58439 7.431 4.066 3.107 -0.7154 -0.3870 -0.0627 +12180SOD SOD58440 3.731 5.932 6.836 0.2605 0.1298 -0.1937 +12181SOD SOD58441 3.307 4.139 2.060 -0.0141 -0.3374 -0.2539 +12182SOD SOD58442 1.206 0.081 2.789 -0.2856 0.2807 -0.4113 +12183SOD SOD58443 3.304 4.286 7.651 0.4993 0.2420 -0.3646 +12184SOD SOD58444 5.618 3.722 2.362 -0.1626 -0.0632 0.0762 +12185SOD SOD58445 5.228 1.708 3.109 -0.0721 0.1457 0.0597 +12186SOD SOD58446 0.768 7.550 7.034 -0.0183 0.2247 -0.1791 +12187SOD SOD58447 5.478 1.990 7.545 -0.4657 0.4055 0.3348 +12188SOD SOD58448 5.269 1.196 7.095 -0.2681 0.1320 -0.8447 +12189SOD SOD58449 5.429 4.399 2.499 0.1094 0.1361 0.3993 +12190SOD SOD58450 0.245 0.448 3.437 0.2513 -0.2757 0.0092 +12191SOD SOD58451 1.578 4.897 8.808 0.0772 -0.1473 0.1562 +12192SOD SOD58452 2.752 1.009 2.701 0.1047 0.3759 -0.3765 +12193SOD SOD58453 0.750 6.172 7.088 -0.0142 0.2243 0.0618 +12194SOD SOD58454 0.351 2.297 2.931 -0.3608 0.1695 0.5952 +12195SOD SOD58455 5.566 5.261 7.112 -0.1158 -0.3236 -0.4042 +12196SOD SOD58456 6.499 6.310 8.070 0.2822 -0.3046 0.3104 +12197SOD SOD58457 5.840 3.141 7.118 0.5093 0.3248 0.0061 +12198SOD SOD58458 7.566 5.741 7.644 0.0632 -0.3154 0.2843 +12199SOD SOD58459 7.097 1.461 6.764 -0.1004 -0.7027 -0.2157 +12200SOD SOD58460 6.561 1.284 9.549 -1.1693 0.1495 0.1693 +12201SOD SOD58461 6.879 0.467 7.013 -0.4666 -0.3786 -0.0317 +12202SOD SOD58462 6.785 4.812 7.235 0.0468 -0.0287 -0.4551 +12203SOD SOD58463 2.684 2.313 0.323 -0.0090 0.6363 0.6274 +12204SOD SOD58464 4.413 7.395 7.558 -0.5622 0.1370 -0.2152 +12205SOD SOD58465 1.563 7.137 2.232 0.4111 0.0797 -0.4576 +12206SOD SOD58466 5.807 5.572 2.226 -0.2535 0.5604 -0.0387 +12207SOD SOD58467 5.508 7.156 2.217 0.0643 0.3963 0.0022 +12208SOD SOD58468 6.618 2.273 7.765 0.3808 -0.3552 -0.3662 +12209SOD SOD58469 5.245 0.038 1.372 -0.0417 0.1556 0.0907 +12210SOD SOD58470 6.867 4.024 1.701 0.1633 0.6047 -0.0023 +12211SOD SOD58471 2.898 6.017 6.655 -0.1121 -0.1402 -0.1717 +12212SOD SOD58472 4.175 6.748 3.116 -0.2996 0.1879 -0.1873 +12213SOD SOD58473 1.760 7.292 3.051 0.3914 0.1984 -0.4113 +12214SOD SOD58474 6.776 4.005 7.607 -0.0505 0.0150 -0.3794 +12215SOD SOD58475 3.463 1.804 2.836 -0.0617 0.0346 -0.1064 +12216SOD SOD58476 2.433 4.773 6.813 0.0411 0.3157 0.1464 +12217SOD SOD58477 1.194 3.656 2.991 -0.2663 -0.1000 -0.4356 +12218SOD SOD58478 2.855 5.269 7.458 -0.5342 0.3923 0.4009 +12219SOD SOD58479 4.202 1.930 2.308 0.2758 0.0955 -0.4182 +12220SOD SOD58480 3.678 5.295 1.405 -0.3003 -0.3716 -0.0619 +12221SOD SOD58481 4.012 7.436 7.758 -0.1225 0.5514 0.1372 +12222SOD SOD58482 4.078 2.636 2.916 -0.0424 -0.0654 0.0748 +12223SOD SOD58483 0.373 4.224 2.202 -0.3840 -0.0797 -0.3860 +12224SOD SOD58484 5.000 2.050 7.196 -0.1184 0.0486 0.3444 +12225SOD SOD58485 5.881 1.196 0.653 -0.1452 0.2836 0.2587 +12226SOD SOD58486 1.564 0.162 7.159 0.1697 -0.0931 -0.3674 +12227SOD SOD58487 2.549 6.816 6.448 0.2158 -0.3042 -0.2572 +12228SOD SOD58488 3.799 5.973 2.156 0.2001 0.3553 0.2868 +12229SOD SOD58489 6.760 0.900 3.205 -0.1100 0.3358 0.1627 +12230SOD SOD58490 4.631 0.802 3.394 -0.0529 -0.1033 -0.0075 +12231SOD SOD58491 5.990 5.759 7.214 -0.1161 0.4394 -0.2882 +12232SOD SOD58492 6.637 3.292 6.707 0.2249 -0.2862 -0.0545 +12233SOD SOD58493 1.400 2.531 2.858 0.2874 -0.4031 -0.0060 +12234SOD SOD58494 2.536 0.583 7.707 -0.0361 -0.4540 -0.0624 +12235SOD SOD58495 6.384 4.119 7.218 -0.0371 0.3787 -0.0241 +12236SOD SOD58496 2.022 5.289 0.499 -0.2681 -0.3776 0.1144 +12237SOD SOD58497 3.574 2.079 7.375 0.2334 0.2202 -0.2672 +12238SOD SOD58498 0.882 1.825 1.703 0.5181 -0.0209 -0.1459 +12239SOD SOD58499 1.506 6.646 9.483 -0.1993 0.0964 0.2425 +12240SOD SOD58500 0.097 7.172 2.662 0.4632 0.2684 -0.0882 + 7.59450 7.59450 9.99167 diff --git a/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/README.yaml b/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/README.yaml index 212528102..0bf73aef8 100644 --- a/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/README.yaml +++ b/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/README.yaml @@ -1,9 +1,9 @@ -DOI: 10.5281/zenodo.8360337 +DOI: 10.5281/zenodo.13984201 SOFTWARE: gromacs TRJ: - - PE_CL_530Run.xtc TPR: -- - PE_CL_Run.gro +- - PE_CL_530Run.tpr PREEQTIME: 0 TIMELEFTOUT: 30 TEMPERATURE: 310 diff --git a/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/TOCLOrderParameters.json b/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/TOCLOrderParameters.json index 535a96b3a..1a388e313 100644 --- a/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/TOCLOrderParameters.json +++ b/Data/Simulations/7e0/4cc/7e04cc61200fa210db3f847a93192fbc0311656c/4458ea38d2035775d13e1ba6b7cf84ba7a17cdfb/TOCLOrderParameters.json @@ -1 +1,443 @@ -{"M_1G3C4_M M_1G3C4H1_M": [[0.04664367789836587, 0.018796778891037973, 0.002447132173771572]], "M_1G3C4_M M_1G3C4H2_M": [[0.10639557496190544, 0.018151324781102533, 0.00236310120611098]], "M_G3C5_M M_G3C5H1_M": [[0.10599424088730608, 0.026226404462501435, 0.003414387035915681]], "M_2G3C4_M M_2G3C4H1_M": [[0.06032878585139703, 0.020107838185697578, 0.002617817555574593]], "M_2G3C4_M M_2G3C4H2_M": [[0.09663441468487771, 0.021312651780988838, 0.002774670925480453]], "M_2G2C3_M M_2G2C3H1_M": [[-0.0878389866828813, 0.021926341357367707, 0.0028545665031095013]], "M_2G2C3_M M_2G2C3H2_M": [[-0.11147068021693811, 0.016068518646231492, 0.0020919429436279404]], "M_2G1C3_M M_2G1C3H1_M": [[-0.23295635227618133, 0.016598618067422955, 0.002160956009984422]], "M_2G1C3_M M_2G1C3H2_M": [[-0.20911698376649474, 0.016791530501154065, 0.0021860710696465354]], "M_1G2C3_M M_1G2C3H1_M": [[-0.09265607773527444, 0.022200517923436514, 0.002890261251662461]], "M_1G2C3_M M_1G2C3H2_M": [[-0.11176219603497284, 0.019082366539884033, 0.0024843125187644145]], "M_1G1C3_M M_1G1C3H1_M": [[-0.23048248902593063, 0.014294778684234915, 0.001861021669612438]], "M_1G1C3_M M_1G1C3H2_M": [[-0.2039820315313866, 0.01800180665843555, 0.0023436356045490685]], "M_2G2C4_M M_2G2C4H1_M": [[-0.20701880673491138, 0.013173085228180826, 0.0017149896201144395]], 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b/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/README.yaml index 55fee05d9..642bc78f2 100644 --- a/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/README.yaml +++ b/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/README.yaml @@ -41,4 +41,5 @@ EXPERIMENT: ORDERPARAMETER: DMPC: 10.1039/B508190D: 10.1039/B508190D/3 + unpublished/nesterenkoDMPCbOG: unpublished/nesterenkoDMPCbOG/1 FORMFACTOR: {} diff --git a/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/SYSTEM_quality.json b/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/SYSTEM_quality.json index 3a2b11576..1707ae272 100644 --- a/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/SYSTEM_quality.json +++ b/Data/Simulations/7f1/e99/7f1e99b0c92a51bd40e6664bdf40de523f9bdf73/6346ff94833ef129996b37a4e6ca64ded246b253/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5994532878190483, "tails": 0.19243983744694382, "total": 0.3281109875709786} \ No newline at end of file +{"headgroup": 0.5974184583963208, "tails": 0.1364171809935151, "total": 0.29008427346111704} \ No newline at end of file diff --git a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_FragmentQuality.json b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_FragmentQuality.json index a4b823239..3670f3641 100644 --- a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_FragmentQuality.json +++ b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.39644338886025055, "sn-2": 0.35225455295004854, "headgroup": 0.6342391927227549, "total": 0.4609790448443513} \ No newline at end of file +{"sn-1": 0.4011004028995621, "sn-2": 0.3523618180929735, "headgroup": 0.649025115487072, "total": 0.46749577882653587} \ No newline at end of file diff --git a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_OrderParameters_quality.json b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_OrderParameters_quality.json index 9782736b1..a662d4f74 100644 --- a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_OrderParameters_quality.json +++ b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0119642, 0.00508501, 0.000451222, 0.00111083, 0.02, 0.979655] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.231921, 0.0467272, 0.00414637, -0.14, 0.02, 0.00654368], + "M_G1_M M_G1H1_M": [-0.231921, 0.0467272, 0.00414637, -0.135, 0.02, 0.00585816], "M_G1_M M_G1H2_M": [-0.0413838, 0.0527976, 0.00468503, 0, 0.02, 0.0444069], - "M_G1C3_M M_G1C3H1_M": [-0.23003, 0.0288324, 0.00255846, -0.19, 0.02, 0.0268812], - "M_G1C3_M M_G1C3H2_M": [-0.234374, 0.0267201, 0.00237103, -0.19, 0.02, 0.0191489], - "M_G1C4_M M_G1C4H1_M": [-0.166315, 0.0275957, 0.00244872, -0.17, 0.02, 0.919787], - "M_G1C4_M M_G1C4H2_M": [-0.166702, 0.0252179, 0.00223772, -0.17, 0.02, 0.927126], - "M_G1C5_M M_G1C5H1_M": [-0.209084, 0.0262194, 0.0023266, -0.16, 0.02, 0.0146932], - "M_G1C5_M M_G1C5H2_M": [-0.205949, 0.0261195, 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[0.0119642, 0.00508501, 0.000451222, 0.001, 0.02, 0.979479] } } \ No newline at end of file diff --git a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/README.yaml b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/README.yaml index 545d96173..1b89c5119 100644 --- a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/README.yaml +++ b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/README.yaml @@ -42,7 +42,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 43 diff --git a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/SYSTEM_quality.json b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/SYSTEM_quality.json index f0aac7410..996cac517 100644 --- a/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/SYSTEM_quality.json +++ b/Data/Simulations/821/08d/82108df2eeae8ee1ff2a9dfb390b730edd3e9a26/0476e26b6c2c5d789d51c0c7e5cf646a1608a433/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6342391927227549, "tails": 0.3743489709051495, "total": 0.4609790448443513} \ No newline at end of file +{"headgroup": 0.649025115487072, "tails": 0.37673111049626784, "total": 0.46749577882653587} \ No newline at end of file diff --git a/Data/Simulations/83c/c57/83cc57bab873a149632aa4480e2e6e62894946ca/3cdc7f3092e745c4ab1a381a72a6daa64df0a555/BOGOrderParameters.json 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No newline at end of file diff --git a/Data/Simulations/83c/c57/83cc57bab873a149632aa4480e2e6e62894946ca/3cdc7f3092e745c4ab1a381a72a6daa64df0a555/README.yaml b/Data/Simulations/83c/c57/83cc57bab873a149632aa4480e2e6e62894946ca/3cdc7f3092e745c4ab1a381a72a6daa64df0a555/README.yaml new file mode 100644 index 000000000..2fc9a6b43 --- /dev/null +++ b/Data/Simulations/83c/c57/83cc57bab873a149632aa4480e2e6e62894946ca/3cdc7f3092e745c4ab1a381a72a6daa64df0a555/README.yaml @@ -0,0 +1,66 @@ +DOI: 10.5281/zenodo.13981147 +TRJ: +- - TMCL_TMA_BOGprod.xtc +TPR: +- - tmclBOGprodZnd.tpr +GRO: +- - TMCL_TMA_BOGprod.gro +CPT: +- - TMCL_TMA_BOGprod.cpt +LOG: +- - TMCL_TMA_BOGprod.log +EDR: +- - TMCL_TMA_BOGprod.edr +TOP: +- - topol.top +SOFTWARE: gromacs +PREEQTIME: 500 +TIMELEFTOUT: 0 +TEMPERATURE: 303.15 +COMPOSITION: + TMCL: + NAME: TMCL2 + MAPPING: mappingTMCLcharmm.yaml + COUNT: + - 40 + - 40 + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + COUNT: + - 40 + - 40 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 5060 + TMA: + NAME: TMA + MAPPING: mappingTMAcharmmF.yaml + COUNT: 160 + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + COUNT: 4 + SOD: + NAME: SOD + MAPPING: mappingSOD.yaml + COUNT: 4 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: TMCL_BOG_TMA_NaCl_T303_21w/P +SOFTWARE_VERSION: 2023.2 +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 +PUBLICATION: null +TRAJECTORY_SIZE: 3591550616 +TRJLENGTH: 500020.0 +NUMBER_OF_ATOMS: 38388 +DATEOFRUNNING: 23/10/2024 +TYPEOFSYSTEM: lipid bilayer +EXPERIMENT: + ORDERPARAMETER: + TMCL: {} + BOG: {} + FORMFACTOR: {} diff --git a/Data/Simulations/83c/c57/83cc57bab873a149632aa4480e2e6e62894946ca/3cdc7f3092e745c4ab1a381a72a6daa64df0a555/TMCLOrderParameters.json b/Data/Simulations/83c/c57/83cc57bab873a149632aa4480e2e6e62894946ca/3cdc7f3092e745c4ab1a381a72a6daa64df0a555/TMCLOrderParameters.json new file mode 100644 index 000000000..d66cc7775 --- /dev/null +++ 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[-0.0938066, 0.0166004, 0.00103956, -0.09, 0.02, 0.965703], - "M_G2C13_M M_G2C13H2_M": [-0.0932951, 0.0167155, 0.00104676, -0.09, 0.02, 0.965786], - "M_G2C14_M M_G2C14H1_M": [-0.0916064, 0.0156694, 0.000981255, -0.09, 0.02, 0.968589], - "M_G2C14_M M_G2C14H2_M": [-0.0904373, 0.0155432, 0.000973353, -0.09, 0.02, 0.969027], - "M_G2C15_M M_G2C15H1_M": [-0.10077, 0.0140113, 0.000877421, -0.08, 0.02, 0.263825], - "M_G2C15_M M_G2C15H2_M": [-0.0985101, 0.0156612, 0.000980745, -0.08, 0.02, 0.806585], - "M_G2C16_M M_G2C16H1_M": [-0.0879825, 0.0139093, 0.000871033, -0.08, 0.02, 0.967064], - "M_G2C16_M M_G2C16H2_M": [-0.088269, 0.016092, 0.00100772, -0.08, 0.02, 0.961381], - "M_G2C17_M M_G2C17H1_M": [-0.0817758, 0.0152488, 0.00095492, -0.08, 0.02, 0.969387], - "M_G2C17_M M_G2C17H2_M": [-0.0808545, 0.0147787, 0.000925481, -0.08, 0.02, 0.970508], - "M_G2C18_M M_G2C18H1_M": [-0.0605886, 0.0138258, 0.000865802, -0.06, 0.02, 0.972434], - "M_G2C18_M M_G2C18H2_M": [-0.0582207, 0.0150551, 0.000942785, 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0.0172247, 0.00107866, 0.001, 0.02, 0.965589], + "M_G3N6C3_M M_G3N6C3H2_M": [-0.00206044, 0.016511, 0.00103396, 0.001, 0.02, 0.966333], + "M_G3N6C3_M M_G3N6C3H3_M": [-6.08603e-05, 0.0158063, 0.000989831, 0.001, 0.02, 0.96843] } } \ No newline at end of file diff --git a/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/README.yaml b/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/README.yaml index 00c14822a..86b79bc7a 100644 --- a/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/README.yaml +++ b/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 708 diff --git a/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/SYSTEM_quality.json b/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/SYSTEM_quality.json index 6f214338a..56606c2e9 100644 --- a/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/SYSTEM_quality.json +++ b/Data/Simulations/8e7/445/8e74451d42d164085406e42824c21afda1a3f433/1005584fb9c9b92a58c3818603e351aceabb53d4/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5609548071509438, "tails": 0.6102039922419145, "total": 0.5937875972115909} \ No newline at end of file +{"headgroup": 0.563699545473269, "tails": 0.6177164457851083, "total": 0.5997108123478285} \ No newline at end of file diff --git a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_FragmentQuality.json b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_FragmentQuality.json index 8f814a453..f43972b27 100644 --- a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_FragmentQuality.json +++ b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.1591008731731124, "sn-2": 0.20825176460732409, "headgroup": 0.601115941378684, "total": 0.3228228597197068} \ No newline at end of file +{"sn-1": 0.14584527437779204, "sn-2": 0.2102774108744866, "headgroup": 0.6262506942016137, "total": 0.32745779315129747} \ No newline at end of file diff --git a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_OrderParameters_quality.json b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_OrderParameters_quality.json index ceb74380c..b99a6f313 100644 --- a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_OrderParameters_quality.json +++ b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/POPC_OrderParameters_quality.json @@ -1,86 +1,86 @@ { "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.196314, 0.0787964, 0.00558573, -0.14, 0.02, 0.0253239], + "M_G1_M M_G1H1_M": [-0.196314, 0.0787964, 0.00558573, -0.166, 0.02, 0.122797], "M_G1_M M_G1H2_M": [-0.0580132, 0.083586, 0.00592526, 0, 0.02, 0.0250901], - "M_G1C3_M M_G1C3H1_M": [-0.281554, 0.0333878, 0.0023668, -0.23, 0.02, 0.0133064], - "M_G1C3_M 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a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/README.yaml b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/README.yaml index d8ba75d11..1c201bff8 100644 --- a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/README.yaml +++ b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/README.yaml @@ -36,5 +36,5 @@ ID: 795 EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/1 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/1 FORMFACTOR: {} diff --git a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/SYSTEM_quality.json b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/SYSTEM_quality.json index c3989049f..1c87289d4 100644 --- a/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/SYSTEM_quality.json +++ b/Data/Simulations/920/e99/920e9922bb4525d4634d704ca132b70fec41efb0/72afd68d9748c1a9e44512a53737fabc542f09a6/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.601115941378684, "tails": 0.18367631889021824, "total": 0.3228228597197068} \ No newline at end of file +{"headgroup": 0.6262506942016137, "tails": 0.17806134262613932, "total": 0.32745779315129747} \ No newline at end of file diff --git a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_FragmentQuality.json b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_FragmentQuality.json index 203595d5c..b1a7f0745 100644 --- a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_FragmentQuality.json +++ b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7013690263511979, "sn-2": 0.42687716543955356, "headgroup": 0.5732517577076118, "total": 0.5671659831661211} \ No newline at end of file +{"sn-1": 0.6889607812298919, "sn-2": 0.427821208156148, "headgroup": 0.5872343067988225, "total": 0.5680054320616207} \ No newline at end of file diff --git a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_OrderParameters_quality.json b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_OrderParameters_quality.json index e0d2f075f..f05880764 100644 --- a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_OrderParameters_quality.json +++ b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0173777, 0.0114512, 0.00101613, 0.00111083, 0.02, 0.906491] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.0277201, 0.177315, 0.0157342, -0.14, 0.02, 0.0160718], + "M_G1_M M_G1H1_M": [-0.0277201, 0.177315, 0.0157342, -0.135, 0.02, 0.0176223], "M_G1_M M_G1H2_M": [-0.170969, 0.140989, 0.0125108, 0, 0.02, 0.00549477], - "M_G1C3_M M_G1C3H1_M": [-0.226974, 0.0927008, 0.00822586, -0.19, 0.02, 0.0979985], - "M_G1C3_M M_G1C3H2_M": [-0.199391, 0.119017, 0.010561, -0.19, 0.02, 0.640918], - "M_G1C4_M M_G1C4H1_M": [-0.20612, 0.0886331, 0.00786492, -0.17, 0.02, 0.100168], - "M_G1C4_M M_G1C4H2_M": [-0.177101, 0.109193, 0.00968932, -0.17, 0.02, 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newline at end of file diff --git a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/README.yaml b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/README.yaml index bf5fb2cd4..365a0f2bc 100644 --- a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/README.yaml +++ b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/README.yaml @@ -36,6 +36,6 @@ ID: 761 EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 diff --git a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/SYSTEM_quality.json b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/SYSTEM_quality.json index a2c44ed49..c5186f2b1 100644 --- a/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/SYSTEM_quality.json +++ b/Data/Simulations/946/cf2/946cf2f5d93a308dea838474fb3ec0492cdbf284/55289dc7b77f58d97beb5d6e3506a9e6f2d9256e/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5732517577076118, "tails": 0.5641230958953758, "total": 0.5671659831661211} \ No newline at end of file +{"headgroup": 0.5872343067988225, "tails": 0.5583909946930199, "total": 0.5680054320616207} \ No newline at end of file diff --git a/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_FragmentQuality.json b/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_FragmentQuality.json index be898c9ef..185ef29a3 100644 --- a/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_FragmentQuality.json +++ b/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6024381222427662, "sn-2": 0.3520798656464078, "headgroup": 0.6378462093993092, "total": 0.5307880657628278} \ No newline at end of file +{"sn-1": 0.6234758850282747, "sn-2": 0.37194895533640676, "headgroup": 0.6564770121189929, "total": 0.5506339508278915} \ No newline at end of file diff --git a/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_OrderParameters_quality.json b/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_OrderParameters_quality.json index ea370d2e2..b22cd17cc 100644 --- a/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_OrderParameters_quality.json +++ b/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0115592, 0.0057031, 0.000506068, 0.00111083, 0.02, 0.977861] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.225859, 0.0499045, 0.0044283, -0.14, 0.02, 0.00806284], + "M_G1_M M_G1H1_M": [-0.225859, 0.0499045, 0.0044283, -0.135, 0.02, 0.00715849], "M_G1_M M_G1H2_M": [-0.0408366, 0.0466498, 0.0041395, 0, 0.02, 0.0407987], - "M_G1C3_M M_G1C3H1_M": [-0.228875, 0.0257626, 0.00228606, -0.19, 0.02, 0.0260113], - "M_G1C3_M M_G1C3H2_M": [-0.232883, 0.0265906, 0.00235954, -0.19, 0.02, 0.0207676], - "M_G1C4_M M_G1C4H1_M": [-0.161492, 0.0237311, 0.0021058, -0.17, 0.02, 0.918841], - "M_G1C4_M M_G1C4H2_M": [-0.160842, 0.0241325, 0.00214142, -0.17, 0.02, 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FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 573 diff --git a/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/SYSTEM_quality.json b/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/SYSTEM_quality.json index 8e5a30259..63ad52ffd 100644 --- a/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/SYSTEM_quality.json +++ b/Data/Simulations/995/877/9958771b8fb92ac07be7d4285d09f8df65cc758e/5ad07cc3a737f917dc0e69d6f00b44091322ff68/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6378462093993092, "tails": 0.477258993944587, "total": 0.5307880657628278} \ No newline at end of file +{"headgroup": 0.6564770121189929, "tails": 0.49771242018234074, "total": 0.5506339508278915} \ No newline at end of file diff --git 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b/Data/Simulations/9db/dcf/9dbdcf57566ff21b7d921a0f7e4b155396f2642e/cf96fcc717fd7b8fc9b7c7ee70faf4d337b6c1f2/README.yaml new file mode 100644 index 000000000..a7ac035ff --- /dev/null +++ b/Data/Simulations/9db/dcf/9dbdcf57566ff21b7d921a0f7e4b155396f2642e/cf96fcc717fd7b8fc9b7c7ee70faf4d337b6c1f2/README.yaml @@ -0,0 +1,49 @@ +DOI: 10.5281/zenodo.13933145 +TRJ: +- - TLCL_Na_prod500ns.trr +TPR: +- - TLCL_Na_prod500.tpr +GRO: +- - TLCL_Na_prod500ns.gro +CPT: null +LOG: null +EDR: +- - TLCL_Na_prod500ns.edr +TOP: +- - TOCL_Na.top +SOFTWARE: gromacs +PREEQTIME: 100 +TIMELEFTOUT: 0 +TEMPERATURE: 303.15 +COMPOSITION: + TLCL_0H: + NAME: TLCL2 + MAPPING: mappingTLCL2charmm.yaml + COUNT: + - 33 + - 33 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 5977 + SOD: + NAME: SOD + MAPPING: mappingSOD.yaml + COUNT: 147 + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + COUNT: 15 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: TLCL_66_Na_Cl_T303_45w/P 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M_G3N6C3H2_M": [0.00570527, 0.0152821, 0.00108332, 0.001, 0.02, 0.963543], + "M_G3N6C3_M M_G3N6C3H3_M": [0.00691172, 0.0150316, 0.00106556, 0.001, 0.02, 0.962888] } } \ No newline at end of file diff --git a/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/README.yaml b/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/README.yaml index d0d67a2f4..0998cf965 100644 --- a/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/README.yaml +++ b/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/README.yaml @@ -41,6 +41,6 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/2 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/2 FORMFACTOR: {} ID: 802 diff --git a/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/SYSTEM_quality.json b/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/SYSTEM_quality.json index dcf257732..b55f42c82 100644 --- a/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/SYSTEM_quality.json +++ b/Data/Simulations/9f0/749/9f0749a02b302d7633d0a07ddc92c783c5757bc9/3e9f6b62bdd9ab1829649c509ea8c69be65927eb/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6973110834370737, "tails": 0.7995515848693378, "total": 0.7654714177252497} \ No newline at end of file +{"headgroup": 0.7134897210006615, "tails": 0.803368642357694, "total": 0.7734090019053498} \ No newline at end of file diff --git a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_FragmentQuality.json b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_FragmentQuality.json index 7688f28f1..ece780729 100644 --- a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_FragmentQuality.json +++ b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7844477850596406, "sn-2": 0.6550520670733486, "headgroup": 0.5681828978823927, "total": 0.6692275833384606} \ No newline at end of file +{"sn-1": 0.7839997840799622, "sn-2": 0.6638504421299891, "headgroup": 0.5697042914472212, "total": 0.6725181725523909} \ No newline at end of file diff --git a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_OrderParameters_quality.json b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_OrderParameters_quality.json index 31fab2514..6ba167c7b 100644 --- a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_OrderParameters_quality.json +++ b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0136148, 0.0150035, 0.000469087, 0.00111083, 0.02, 0.975513] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.27061, 0.0232746, 0.000727688, -0.14, 0.02, 0.000556151], + "M_G1_M M_G1H1_M": [-0.27061, 0.0232746, 0.000727688, -0.135, 0.02, 0.000515003], "M_G1_M M_G1H2_M": [0.0122376, 0.027461, 0.000858576, 0, 0.02, 0.95646], - "M_G1C3_M M_G1C3H1_M": [-0.255751, 0.0136399, 0.000426456, -0.19, 0.02, 0.00138397], - "M_G1C3_M M_G1C3H2_M": [-0.245958, 0.015041, 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M_G3N6C2H2_M": [0.0137362, 0.0154826, 0.000484069, 0.001, 0.02, 0.974112], + "M_G3N6C2_M M_G3N6C2H3_M": [0.014226, 0.0149812, 0.000468392, 0.001, 0.02, 0.973538], + "M_G3N6C3_M M_G3N6C3H1_M": [0.0142217, 0.0152903, 0.000478057, 0.001, 0.02, 0.973007], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0144457, 0.0155151, 0.000485083, 0.001, 0.02, 0.971868], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0136148, 0.0150035, 0.000469087, 0.001, 0.02, 0.975231] } } \ No newline at end of file diff --git a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/README.yaml b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/README.yaml index fd59a8e77..1fd72da38 100644 --- a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/README.yaml +++ b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 684 diff --git a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/SYSTEM_quality.json b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/SYSTEM_quality.json index f5ae0fd7b..1b114148c 100644 --- a/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/SYSTEM_quality.json +++ b/Data/Simulations/a13/ae4/a13ae44c257c084ed57bf4dce443e7d6a4c941b3/e0538e4c3d56769b5fd2aff4c08555bb83111b2d/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5681828978823927, "tails": 0.7197499260664946, "total": 0.6692275833384606} \ No newline at end of file +{"headgroup": 0.5697042914472212, "tails": 0.7239251131049756, "total": 0.6725181725523909} \ No newline at end of file diff --git a/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_FragmentQuality.json b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_FragmentQuality.json index 050386c30..fa4df0d3a 100644 --- a/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_FragmentQuality.json +++ b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.2790837071270546, "sn-2": 0.3101209941583101, "headgroup": 0.6788827196796845, "total": 0.42269580698834974} \ No newline at end of file +{"sn-1": 0.2801005727154641, "sn-2": 0.309495339135725, "headgroup": 0.6795458744302243, "total": 0.42304726209380444} \ No newline at end of file diff --git a/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_OrderParameters_quality.json b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_OrderParameters_quality.json index 56a3e0f08..5e1c5673e 100644 --- a/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_OrderParameters_quality.json +++ b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0110721, 0.0124377, 0.000778878, 0.00111083, 0.02, 0.96708] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.173083, 0.0444383, 0.00278283, -0.14, 0.02, 0.0500408], + "M_G1_M M_G1H1_M": [-0.173083, 0.0444383, 0.00278283, -0.135, 0.02, 0.0333654], "M_G1_M M_G1H2_M": [-0.0399466, 0.0347142, 0.00217389, 0, 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b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/README.yaml @@ -8,8 +8,8 @@ NUMBER_OF_ATOMS: 63605 EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 FF_SOURCE: ?? COMPOSITION: diff --git a/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/SYSTEM_quality.json b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/SYSTEM_quality.json index 9eac5b39e..55ef41f7c 100644 --- a/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/SYSTEM_quality.json +++ b/Data/Simulations/a63/ca7/a63ca7001cbd5cfc328da122668d1aebc00f2c91/220540156a6ac7813942fd01d998a491b6ff9b8b/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6788827196796845, "tails": 0.29460235064268236, "total": 0.42269580698834974} \ No newline at end of file +{"headgroup": 0.6795458744302243, "tails": 0.29479795592559455, "total": 0.42304726209380444} \ No newline at end of file diff --git a/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_FragmentQuality.json b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_FragmentQuality.json index 0585e7923..ad08689ce 100644 --- a/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_FragmentQuality.json +++ b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.5176728467384407, "sn-2": 0.8164134038774511, "headgroup": 0.5889037969953532, "total": 0.6409966825370816} \ No newline at end of file +{"sn-1": 0.5294493488270787, "sn-2": 0.8085886361865078, "headgroup": 0.589745498945753, "total": 0.6425944946531131} \ No newline at end of file diff --git a/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_OrderParameters_quality.json b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_OrderParameters_quality.json index e258c1e22..40c3eccfe 100644 --- a/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_OrderParameters_quality.json +++ b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [-0.00133631, 0.0165787, 0.000518339, 0.00111083, 0.02, 0.983254] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.0708691, 0.0502875, 0.00157225, -0.14, 0.02, 0.00456851], + "M_G1_M M_G1H1_M": [-0.0708691, 0.0502875, 0.00157225, -0.135, 0.02, 0.0053877], "M_G1_M M_G1H2_M": [0.0929097, 0.0340126, 0.00106341, 0, 0.02, 0.00164449], - "M_G1C3_M M_G1C3H1_M": [-0.11519, 0.0349894, 0.00109395, -0.19, 0.02, 0.00267969], - "M_G1C3_M M_G1C3H2_M": [-0.0784743, 0.0318473, 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b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 696 diff --git a/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/SYSTEM_quality.json b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/SYSTEM_quality.json index 6f170f61c..fe5085ac6 100644 --- a/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/SYSTEM_quality.json +++ b/Data/Simulations/a7f/b85/a7fb85d6b732ed89d397a399a6e48394643c615e/58cb99b06261921c135b2cdc21b7da242943819b/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5889037969953532, "tails": 0.6670431253079459, "total": 0.6409966825370816} \ No newline at end of file +{"headgroup": 0.589745498945753, "tails": 0.6690189925067933, "total": 0.6425944946531131} \ No newline at end of file diff --git a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_FragmentQuality.json b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_FragmentQuality.json index 78999192b..d4bdde142 100644 --- a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_FragmentQuality.json +++ b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.1900424242111612, "sn-2": 0.33107280275796713, "headgroup": 0.1549878484669039, "total": 0.22536769181201075} \ No newline at end of file +{"sn-1": 0.1872107347666027, "sn-2": 0.34084413557634385, "headgroup": 0.14667152582354254, "total": 0.22490879872216304} \ No newline at end of file diff --git a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_OrderParameters_quality.json b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_OrderParameters_quality.json index 7a6d7635c..19ab73114 100644 --- a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_OrderParameters_quality.json +++ b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/POPC_OrderParameters_quality.json @@ -69,72 +69,72 @@ "M_G3C5_M M_G3C5H2_M": [0.06242, 0.11146, 0.00985, -0.0447871, 0.02, 0.0112027] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.12881, 0.24174, 0.02137, -0.14, 0.02, 0.00376238], + "M_G1_M M_G1H1_M": 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M_G3C5H1_M": [0.0474, 0.10813, 0.00956, -0.038, 0.02, 0.0174099], + "M_G3C5_M M_G3C5H2_M": [0.06242, 0.11146, 0.00985, -0.038, 0.02, 0.012815] } } \ No newline at end of file diff --git a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/README.yaml b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/README.yaml index 2a8b152e6..9b1225a34 100644 --- a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/README.yaml +++ b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/README.yaml @@ -42,7 +42,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 422 diff --git a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/SYSTEM_quality.json b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/SYSTEM_quality.json index 34cdcd06f..06580ee11 100644 --- a/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/SYSTEM_quality.json +++ b/Data/Simulations/ac4/242/ac4242b5de6414ba1746a497c552dd92472a1ce3/5e793f635d83d27ec6aff19ad4eb688a872a9d76/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.1549878484669039, "tails": 0.2605576134845642, "total": 0.22536769181201075} \ No newline at end of file +{"headgroup": 0.14667152582354254, "tails": 0.26402743517147326, "total": 0.22490879872216304} \ No newline at end of file diff --git a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_FragmentQuality.json b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_FragmentQuality.json index 8fc39d72c..6092a2c05 100644 --- a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_FragmentQuality.json +++ b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7146847325685085, "sn-2": 0.7739911521231313, "headgroup": 0.02833716902587098, "total": 0.5056710179058369} \ No newline at end of file +{"sn-1": 0.6816924361149305, "sn-2": 0.7837619703636134, "headgroup": 0.02766397358366786, "total": 0.49770612668740394} \ No newline at end of file diff --git a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_OrderParameters_quality.json b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_OrderParameters_quality.json index d99d0a55e..520316bcb 100644 --- a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_OrderParameters_quality.json +++ b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/POPC_OrderParameters_quality.json @@ -69,72 +69,72 @@ "M_G3C5_M M_G3C5H2_M": [0.07349, 0.07308, 0.00646, -0.0447871, 0.02, 0.00603332] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.20587, 0.17152, 0.01516, -0.14, 0.02, 0.00161584], + "M_G1_M M_G1H1_M": [0.20587, 0.17152, 0.01516, -0.135, 0.02, 0.00166366], "M_G1_M M_G1H2_M": [0.1026, 0.12345, 0.01091, 0, 0.02, 0.0135496], - "M_G1C3_M M_G1C3H1_M": [-0.17726, 0.05083, 0.00449, -0.19, 0.02, 0.780312], - "M_G1C3_M M_G1C3H2_M": [-0.16235, 0.05989, 0.00529, -0.19, 0.02, 0.157384], - "M_G1C4_M 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0.0639643], + "M_G1C5_M M_G1C5H2_M": [-0.1828, 0.04658, 0.00412, -0.163, 0.02, 0.482606], + "M_G1C6_M M_G1C6H1_M": [-0.20135, 0.03981, 0.00352, -0.183, 0.02, 0.610392], + "M_G1C6_M M_G1C6H2_M": [-0.197, 0.0396, 0.0035, -0.183, 0.02, 0.799257], + "M_G1C7_M M_G1C7H1_M": [-0.19738, 0.03943, 0.00349, -0.189, 0.02, 0.868178], + "M_G1C7_M M_G1C7H2_M": [-0.19449, 0.03946, 0.00349, -0.189, 0.02, 0.881554], "M_G1C8_M M_G1C8H1_M": [-0.19396, 0.0388, 0.00343, -0.18, 0.02, 0.803562], "M_G1C8_M M_G1C8H2_M": [-0.19508, 0.03731, 0.0033, -0.18, 0.02, 0.782083], - "M_G1C9_M M_G1C9H1_M": [-0.18297, 0.03661, 0.00324, -0.17, 0.02, 0.831352], - "M_G1C9_M M_G1C9H2_M": [-0.18229, 0.03786, 0.00335, -0.17, 0.02, 0.836622], - "M_G1C10_M M_G1C10H1_M": [-0.17572, 0.03548, 0.00314, -0.16, 0.02, 0.770616], - "M_G1C10_M M_G1C10H2_M": [-0.17588, 0.03653, 0.00323, -0.16, 0.02, 0.759779], - "M_G1C11_M M_G1C11H1_M": [-0.15937, 0.03236, 0.00286, -0.14, 0.02, 0.545932], - "M_G1C11_M M_G1C11H2_M": [-0.1581, 0.03481, 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b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/README.yaml index 11b91485c..9f0401f16 100644 --- a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/README.yaml +++ b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/README.yaml @@ -11,8 +11,8 @@ NUMBER_OF_ATOMS: 28526 EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 FF_SOURCE: http://wcm.ucalgary.ca/tieleman/downloads COMPOSITION: diff --git a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/SYSTEM_quality.json b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/SYSTEM_quality.json index b624e39c0..bfcbeb1d3 100644 --- a/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/SYSTEM_quality.json +++ b/Data/Simulations/b06/79c/b0679cd5bb4bed509b91a002305d2771ed4ad54e/72ec31258e95aefa0d053131b9e734b4b11eb030/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.02833716902587098, "tails": 0.7443379423458198, "total": 0.5056710179058369} \ No newline at end of file +{"headgroup": 0.02766397358366786, "tails": 0.732727203239272, "total": 0.49770612668740394} \ No newline at end of file diff --git a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_FragmentQuality.json b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_FragmentQuality.json index 82c96bb2a..35451b715 100644 --- a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_FragmentQuality.json +++ b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6684584353936789, "sn-2": 0.8274434364779633, "headgroup": 0.009743953500323971, "total": 0.5018819417906554} \ No newline at end of file +{"sn-1": 0.6259694646182018, "sn-2": 0.8399353418489622, "headgroup": 0.009523381428759296, "total": 0.49180939596530776} \ No newline at end of file diff --git a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_OrderParameters_quality.json b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_OrderParameters_quality.json index 404da4522..4de7d9283 100644 --- a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_OrderParameters_quality.json +++ b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/POPC_OrderParameters_quality.json @@ -69,72 +69,72 @@ "M_G3C5_M M_G3C5H2_M": [0.06797, 0.0362, 0.00226, -0.0447871, 0.02, 0.00233575] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.19733, 0.09814, 0.00613, -0.14, 0.02, 0.00068809], + "M_G1_M M_G1H1_M": [0.19733, 0.09814, 0.00613, -0.135, 0.02, 0.00070902], "M_G1_M M_G1H2_M": [0.09039, 0.06489, 0.00406, 0, 0.02, 0.00663762], - "M_G1C3_M M_G1C3H1_M": [-0.17828, 0.0289, 0.00181, -0.19, 0.02, 0.913352], - "M_G1C3_M M_G1C3H2_M": [-0.17362, 0.03313, 0.00207, -0.19, 0.02, 0.816564], - "M_G1C4_M M_G1C4H1_M": [-0.20048, 0.02252, 0.00141, -0.17, 0.02, 0.0336817], - "M_G1C4_M M_G1C4H2_M": [-0.19688, 0.02382, 0.00149, -0.17, 0.02, 0.0577744], - "M_G1C5_M M_G1C5H1_M": [-0.20013, 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M_G1C9H1_M": [-0.1869, 0.01996, 0.00125, -0.166, 0.02, 0.291642], + "M_G1C9_M M_G1C9H2_M": [-0.18611, 0.01982, 0.00124, -0.166, 0.02, 0.461999], + "M_G1C10_M M_G1C10H1_M": [-0.18009, 0.01929, 0.00121, -0.158, 0.02, 0.157899], + "M_G1C10_M M_G1C10H2_M": [-0.17951, 0.0192, 0.0012, -0.158, 0.02, 0.204546], + "M_G1C11_M M_G1C11H1_M": [-0.1636, 0.01862, 0.00116, -0.135, 0.02, 0.0350812], + "M_G1C11_M M_G1C11H2_M": [-0.16321, 0.01881, 0.00118, -0.135, 0.02, 0.0376491], + "M_G1C12_M M_G1C12H1_M": [-0.15162, 0.01796, 0.00112, -0.132, 0.02, 0.595123], + "M_G1C12_M M_G1C12H2_M": [-0.15217, 0.01866, 0.00117, -0.132, 0.02, 0.444803], + "M_G1C13_M M_G1C13H1_M": [-0.132, 0.0171, 0.00107, -0.107, 0.02, 0.0595389], + "M_G1C13_M M_G1C13H2_M": [-0.13314, 0.01669, 0.00104, -0.107, 0.02, 0.0462352], + "M_G1C14_M M_G1C14H1_M": [-0.11881, 0.01593, 0.001, -0.089, 0.02, 0.0259462], + "M_G1C14_M M_G1C14H2_M": [-0.11872, 0.01537, 0.00096, -0.089, 0.02, 0.0251912], + "M_G1C15_M M_G1C15H1_M": [-0.09666, 0.01408, 0.00088, -0.084, 0.02, 0.953444], + "M_G1C15_M M_G1C15H2_M": [-0.09758, 0.01373, 0.00086, -0.084, 0.02, 0.949462], + "M_G1C16_M M_G1C16H1_M": [-0.07995, 0.01319, 0.00082, -0.058, 0.02, 0.120486], + "M_G1C16_M M_G1C16H2_M": [-0.07995, 0.01264, 0.00079, -0.058, 0.02, 0.11653], + "M_G2_M M_G2H1_M": [-0.13868, 0.06429, 0.00402, -0.197, 0.02, 0.0169471], + "M_G2C3_M M_G2C3H1_M": [-0.15951, 0.03138, 0.00196, -0.072, 0.02, 0.00343639], + "M_G2C3_M M_G2C3H2_M": [-0.17437, 0.02789, 0.00174, -0.118, 0.02, 0.0079658], + "M_G2C4_M M_G2C4H1_M": [-0.16724, 0.02497, 0.00156, -0.172, 0.02, 0.947502], + "M_G2C4_M M_G2C4H2_M": [-0.17988, 0.02173, 0.00136, -0.172, 0.02, 0.948916], + "M_G2C5_M M_G2C5H1_M": [-0.173, 0.02275, 0.00142, -0.169, 0.02, 0.953012], + "M_G2C5_M M_G2C5H2_M": [-0.18271, 0.02232, 0.00139, -0.169, 0.02, 0.917653], + "M_G2C6_M M_G2C6H1_M": [-0.17437, 0.02126, 0.00133, -0.172, 0.02, 0.957129], + "M_G2C6_M M_G2C6H2_M": [-0.18096, 0.02061, 0.00129, -0.172, 0.02, 0.948805], + "M_G2C7_M M_G2C7H1_M": [-0.16413, 0.02024, 0.00127, -0.155, 0.02, 0.949109], + "M_G2C7_M M_G2C7H2_M": [-0.16717, 0.01993, 0.00125, -0.155, 0.02, 0.937247], + "M_G2C8_M M_G2C8H1_M": [-0.16052, 0.01942, 0.00121, -0.141, 0.02, 0.610468], + "M_G2C8_M M_G2C8H2_M": [-0.16067, 0.01969, 0.00123, -0.141, 0.02, 0.573569], + "M_G2C9_M M_G2C9H1_M": [-0.10771, 0.0177, 0.00111, -0.109, 0.02, 0.964557], + "M_G2C9_M M_G2C9H2_M": [-0.10579, 0.01858, 0.00116, -0.109, 0.02, 0.962148], + "M_G2C10_M M_G2C10H1_M": [-0.07331, 0.01849, 0.00116, -0.101, 0.02, 0.0399153], + "M_G2C11_M M_G2C11H1_M": [-0.00438, 0.02744, 0.00172, -0.018, 0.02, 0.899908], "M_G2C12_M M_G2C12H1_M": [-0.0534, 0.0156, 0.00097, -0.05, 0.02, 0.968234], "M_G2C12_M M_G2C12H2_M": [-0.05149, 0.01747, 0.00109, -0.05, 0.02, 0.965146], - "M_G2C13_M M_G2C13H1_M": [-0.09673, 0.01685, 0.00105, -0.09, 0.02, 0.962368], - "M_G2C13_M M_G2C13H2_M": [-0.09852, 0.01665, 0.00104, -0.09, 0.02, 0.95964], - "M_G2C14_M M_G2C14H1_M": [-0.09271, 0.01547, 0.00097, -0.09, 0.02, 0.968573], - "M_G2C14_M M_G2C14H2_M": [-0.09282, 0.01536, 0.00096, -0.09, 0.02, 0.968849], - "M_G2C15_M M_G2C15H1_M": [-0.09715, 0.01634, 0.00102, -0.08, 0.02, 0.881862], - "M_G2C15_M M_G2C15H2_M": [-0.09742, 0.01497, 0.00094, -0.08, 0.02, 0.88079], - "M_G2C16_M M_G2C16H1_M": [-0.08386, 0.01498, 0.00094, -0.08, 0.02, 0.968949], - "M_G2C16_M M_G2C16H2_M": [-0.08299, 0.01398, 0.00087, -0.08, 0.02, 0.971694], - "M_G2C17_M M_G2C17H1_M": [-0.07834, 0.01369, 0.00086, -0.08, 0.02, 0.972453], - "M_G2C17_M M_G2C17H2_M": [-0.07697, 0.01369, 0.00086, -0.08, 0.02, 0.972002], - "M_G2C18_M M_G2C18H1_M": [-0.05784, 0.01196, 0.00075, -0.06, 0.02, 0.975857], - "M_G2C18_M M_G2C18H2_M": [-0.05788, 0.01214, 0.00076, -0.06, 0.02, 0.975546], - "M_G3_M M_G3H1_M": [-0.27816, 0.03392, 0.00212, -0.21, 0.02, 0.00634996], - "M_G3_M M_G3H2_M": [-0.15962, 0.06147, 0.00384, -0.21, 0.02, 0.0226717], - "M_G3C4_M M_G3C4H1_M": [0.10002, 0.05039, 0.00315, 0.05, 0.02, 0.0189683], - "M_G3C4_M M_G3C4H2_M": [0.15195, 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0.968801], + "M_G2C18_M M_G2C18H1_M": [-0.05784, 0.01196, 0.00075, -0.058, 0.02, 0.976136], + "M_G2C18_M M_G2C18H2_M": [-0.05788, 0.01214, 0.00076, -0.058, 0.02, 0.975819], + "M_G3_M M_G3H1_M": [-0.27816, 0.03392, 0.00212, -0.206, 0.02, 0.00560938], + "M_G3_M M_G3H2_M": [-0.15962, 0.06147, 0.00384, -0.206, 0.02, 0.0276182], + "M_G3C4_M M_G3C4H1_M": [0.10002, 0.05039, 0.00315, 0.047, 0.02, 0.0165511], + "M_G3C4_M M_G3C4H2_M": [0.15195, 0.07868, 0.00492, 0.047, 0.02, 0.00588758], + "M_G3C5_M M_G3C5H1_M": [0.04378, 0.03922, 0.00245, -0.038, 0.02, 0.00495583], + "M_G3C5_M M_G3C5H2_M": [0.06797, 0.0362, 0.00226, -0.038, 0.02, 0.00265577] } } \ No newline at end of file diff --git a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/README.yaml b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/README.yaml index 74078eb00..6fbdfafd4 100644 --- a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/README.yaml +++ b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/README.yaml @@ -41,7 +41,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 115 diff --git a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/SYSTEM_quality.json b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/SYSTEM_quality.json index 9ccbca52e..700647f73 100644 --- a/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/SYSTEM_quality.json +++ b/Data/Simulations/b26/a77/b26a77bb464996d420103059fbfc792f35f000d8/508b09dc91e254f859051b74040b1dc8e1342919/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.009743953500323971, "tails": 0.7479509359358211, "total": 0.5018819417906554} \ No newline at end of file +{"headgroup": 0.009523381428759296, "tails": 0.732952403233582, "total": 0.49180939596530776} \ No newline at end of file diff --git a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_FragmentQuality.json b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_FragmentQuality.json index 4ec845ddd..cb5fd54d7 100644 --- a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_FragmentQuality.json +++ b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.25524247292674557, "sn-2": 0.550586366870683, "headgroup": 0.06023376738605992, "total": 0.28868753572782946} \ No newline at end of file +{"sn-1": 0.2552855906657732, "sn-2": 0.5584368498734182, "headgroup": 0.057410070966260156, "total": 0.29037750383515054} \ No newline at end of file diff --git a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_OrderParameters_quality.json b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_OrderParameters_quality.json index 6d97d9d5d..fae27107b 100644 --- a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_OrderParameters_quality.json +++ b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/POPC_OrderParameters_quality.json @@ -69,72 +69,72 @@ "M_G3C5_M M_G3C5H2_M": [0.03519, 0.05506, 0.00649, -0.0447871, 0.02, 0.0136761] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.09549, 0.15547, 0.01832, -0.14, 0.02, 0.00421085], + "M_G1_M M_G1H1_M": [0.09549, 0.15547, 0.01832, -0.135, 0.02, 0.00439572], "M_G1_M M_G1H2_M": [0.18283, 0.10557, 0.01244, 0, 0.02, 0.00477311], - "M_G1C3_M M_G1C3H1_M": [-0.09712, 0.08655, 0.0102, -0.19, 0.02, 0.0155769], - "M_G1C3_M M_G1C3H2_M": [-0.05432, 0.08922, 0.01051, -0.19, 0.02, 0.00738394], - "M_G1C4_M M_G1C4H1_M": [-0.17965, 0.05772, 0.0068, -0.17, 0.02, 0.743211], - "M_G1C4_M M_G1C4H2_M": [-0.1622, 0.06101, 0.00719, -0.17, 0.02, 0.749925], - "M_G1C5_M M_G1C5H1_M": [-0.20523, 0.0568, 0.00669, -0.16, 0.02, 0.0499724], - "M_G1C5_M M_G1C5H2_M": [-0.20042, 0.05675, 0.00669, -0.16, 0.02, 0.065675], - "M_G1C6_M M_G1C6H1_M": [-0.21048, 0.05671, 0.00668, -0.18, 0.02, 0.138753], - "M_G1C6_M M_G1C6H2_M": [-0.20366, 0.05978, 0.00705, -0.18, 0.02, 0.296618], - "M_G1C7_M M_G1C7H1_M": [-0.21204, 0.05417, 0.00638, -0.19, 0.02, 0.35355], - "M_G1C7_M 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0.776682], + "M_G2C14_M M_G2C14H1_M": [-0.09999, 0.04074, 0.0048, -0.089, 0.02, 0.795275], + "M_G2C14_M M_G2C14H2_M": [-0.09626, 0.04089, 0.00482, -0.089, 0.02, 0.829163], + "M_G2C15_M M_G2C15H1_M": [-0.10428, 0.03928, 0.00463, -0.084, 0.02, 0.444345], + "M_G2C15_M M_G2C15H2_M": [-0.10207, 0.03662, 0.00432, -0.084, 0.02, 0.597773], + "M_G2C16_M M_G2C16H1_M": [-0.08863, 0.03503, 0.00413, -0.084, 0.02, 0.863559], + "M_G2C16_M M_G2C16H2_M": [-0.0882, 0.03232, 0.00381, -0.084, 0.02, 0.874975], + "M_G2C17_M M_G2C17H1_M": [-0.08102, 0.03045, 0.00359, -0.084, 0.02, 0.884501], + "M_G2C17_M M_G2C17H2_M": [-0.08083, 0.02709, 0.00319, -0.084, 0.02, 0.896824], + "M_G2C18_M M_G2C18H1_M": [-0.05825, 0.02205, 0.0026, -0.058, 0.02, 0.917688], + "M_G2C18_M M_G2C18H2_M": [-0.05794, 0.0204, 0.0024, -0.058, 0.02, 0.923969], + "M_G3_M M_G3H1_M": [-0.26895, 0.0679, 0.008, -0.206, 0.02, 0.0280133], + "M_G3_M M_G3H2_M": [-0.26968, 0.06712, 0.00791, -0.206, 0.02, 0.027025], + "M_G3C4_M M_G3C4H1_M": [0.07757, 0.0705, 0.00831, 0.047, 0.02, 0.160234], + "M_G3C4_M M_G3C4H2_M": [0.10729, 0.07726, 0.00911, 0.047, 0.02, 0.0348202], + "M_G3C5_M M_G3C5H1_M": [0.04025, 0.05759, 0.00679, -0.038, 0.02, 0.0149743], + "M_G3C5_M M_G3C5H2_M": [0.03519, 0.05506, 0.00649, -0.038, 0.02, 0.0165155] } } \ No newline at end of file diff --git a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/README.yaml b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/README.yaml index 2f661d807..634fe5271 100644 --- a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/README.yaml +++ b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/README.yaml @@ -40,7 +40,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 38 diff --git a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/SYSTEM_quality.json b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/SYSTEM_quality.json index 2ba337103..e8030cb65 100644 --- a/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/SYSTEM_quality.json +++ b/Data/Simulations/b5b/c04/b5bc04ce111a8a469884eeaead2ce48c5dab9ff7/a53e18fd1c83685c8842c0cb715492e08c3e765d/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.06023376738605992, "tails": 0.40291441989871424, "total": 0.28868753572782946} \ No newline at end of file +{"headgroup": 0.057410070966260156, "tails": 0.4068612202695957, "total": 0.29037750383515054} \ No newline at end of file diff --git a/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_FragmentQuality.json b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_FragmentQuality.json index 752108068..7a9a34cde 100644 --- a/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_FragmentQuality.json +++ b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.5539402735571798, "sn-2": 0.2831823512364697, "headgroup": 0.04137549649539669, "total": 0.29283270709634873} \ No newline at end of file +{"sn-1": 0.5973408406465669, "sn-2": 0.27332614523525656, "headgroup": 0.0413176370622777, "total": 0.30399487431470035} \ No newline at end of file diff --git a/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_OrderParameters_quality.json b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_OrderParameters_quality.json index ce94b4a44..3a6fa39af 100644 --- a/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_OrderParameters_quality.json +++ b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/POPC_OrderParameters_quality.json @@ -1,70 +1,70 @@ { "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.1924, 0.28416, 0.02512, -0.14, 0.02, 0.00288861], + "M_G1_M M_G1H1_M": [0.1924, 0.28416, 0.02512, -0.143, 0.02, 0.00283727], "M_G1_M M_G1H2_M": [0.07661, 0.20924, 0.01849, 0, 0.02, 0.0402967], - "M_G1C3_M M_G1C3H1_M": [-0.19228, 0.08464, 0.00748, -0.22, 0.02, 0.195483], - "M_G1C3_M M_G1C3H2_M": [-0.18688, 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b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/README.yaml @@ -42,6 +42,6 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/2 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/2 FORMFACTOR: {} ID: 128 diff --git a/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/SYSTEM_quality.json b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/SYSTEM_quality.json index 1a78eb252..0e23d3a4f 100644 --- a/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/SYSTEM_quality.json +++ b/Data/Simulations/b9c/76a/b9c76a7f140b3ed219b91502a3f71aa811140a0d/2e13643638392fb362fda3742152f679a2cb453e/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.04137549649539669, "tails": 0.4185613123968247, "total": 0.29283270709634873} \ No newline at end of file +{"headgroup": 0.0413176370622777, "tails": 0.4353334929409117, "total": 0.30399487431470035} \ No newline at end of file diff --git a/Data/Simulations/bff/03d/bff03d4634b72a5467fa6dc5b67767a764db0931/00efd2d1108a76498201aecd69f82d12efc0368a/README.yaml b/Data/Simulations/bff/03d/bff03d4634b72a5467fa6dc5b67767a764db0931/00efd2d1108a76498201aecd69f82d12efc0368a/README.yaml index 6a2fabe66..f7cf28fdf 100644 --- a/Data/Simulations/bff/03d/bff03d4634b72a5467fa6dc5b67767a764db0931/00efd2d1108a76498201aecd69f82d12efc0368a/README.yaml +++ b/Data/Simulations/bff/03d/bff03d4634b72a5467fa6dc5b67767a764db0931/00efd2d1108a76498201aecd69f82d12efc0368a/README.yaml @@ -20,7 +20,7 @@ COMPOSITION: UNITEDATOM_DICT: null DIR_WRK: /Users/ferdinandhoerstel/Desktop/NMRlipids/Databank/Data/Simulations/fff/temp PUBLICATION: null -AUTHORS_CONTACT: "Alexey Nesterenko and Ferdinand H\xF6rstel" +AUTHORS_CONTACT: Alexey Nesterenko and Ferdinand Hörstel SYSTEM: SOPC SOFTWARE_VERSION: 2022.5 FF: CHARMM36 diff --git a/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/PC_PE_CL_570Run.gro b/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/PC_PE_CL_570Run.gro new file mode 100644 index 000000000..e3dec01ba --- /dev/null +++ b/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/PC_PE_CL_570Run.gro @@ -0,0 +1,46293 @@ +Title +46290 + 1POPE N 1 3.767 3.291 6.760 0.3321 -0.8733 0.5824 + 1POPE HN1 2 3.689 3.222 6.753 -1.4099 1.1408 -0.7621 + 1POPE HN2 3 3.773 3.366 6.689 0.9929 -0.8653 0.6331 + 1POPE HN3 4 3.858 3.241 6.771 -0.7898 -3.3042 -0.4669 + 1POPE C12 5 3.754 3.358 6.892 -0.8949 -0.2253 -0.0647 + 1POPE H12A 6 3.730 3.275 6.961 -0.0335 0.7027 1.3937 + 1POPE H12B 7 3.668 3.429 6.897 -0.9569 -0.3411 0.5065 + 1POPE C11 8 3.890 3.426 6.925 -0.7699 -0.0704 0.0441 + 1POPE H11A 9 3.881 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6.013 3.417 6.065 -0.7934 -1.6424 -1.2712 + 14POPE C39 1726 6.069 3.537 5.896 -0.0448 -0.4976 0.3671 + 14POPE H9X 1727 6.146 3.457 5.890 -1.1606 -1.7895 2.2412 + 14POPE H9Y 1728 6.106 3.634 5.936 2.0445 0.0728 -2.5700 + 14POPE C310 1729 6.019 3.563 5.753 -0.2489 -0.1939 -0.3728 + 14POPE H10X 1730 6.108 3.607 5.703 0.1287 0.0418 0.4777 + 14POPE H10Y 1731 5.933 3.631 5.766 -1.3171 -1.7853 1.5357 + 14POPE C311 1732 5.981 3.433 5.680 -0.3359 0.0073 -0.1219 + 14POPE H11X 1733 5.877 3.415 5.714 -0.4794 2.1845 0.7425 + 14POPE H11Y 1734 6.047 3.350 5.714 0.9848 1.2071 0.3492 + 14POPE C312 1735 5.978 3.462 5.535 -0.0247 0.5707 0.3258 + 14POPE H12X 1736 5.968 3.572 5.526 0.9116 0.6139 -0.3301 + 14POPE H12Y 1737 5.884 3.412 5.503 0.5063 -0.3503 0.1374 + 14POPE C313 1738 6.094 3.410 5.453 -0.2041 0.7367 0.3240 + 14POPE H13X 1739 6.105 3.301 5.469 0.2949 0.1400 -3.1619 + 14POPE H13Y 1740 6.180 3.467 5.494 -0.1293 0.3350 0.7226 + 14POPE C314 1741 6.077 3.441 5.303 0.1602 -0.1061 0.5928 + 14POPE H14X 1742 6.073 3.549 5.275 0.5761 0.1481 1.4841 + 14POPE H14Y 1743 5.985 3.386 5.275 -0.1956 0.9697 -0.4673 + 14POPE C315 1744 6.189 3.381 5.219 0.5625 -0.1348 -0.9361 + 14POPE H15X 1745 6.184 3.273 5.241 -0.6746 -0.2734 -1.7747 + 14POPE H15Y 1746 6.288 3.405 5.264 0.2662 -2.2741 1.0202 + 14POPE C316 1747 6.177 3.405 5.070 -0.7752 -0.8841 0.3884 + 14POPE H16X 1748 6.100 3.341 5.023 -0.7825 0.3740 -1.4200 + 14POPE H16Y 1749 6.275 3.375 5.027 -0.6722 1.3469 -1.0808 + 14POPE H16Z 1750 6.179 3.510 5.035 -0.5161 -1.2155 -0.6431 + 15POPE N 1751 4.331 3.047 7.003 -0.7645 0.3767 0.4587 + 15POPE HN1 1752 4.299 3.133 7.051 -1.0551 -0.3053 1.5353 + 15POPE HN2 1753 4.435 3.049 7.003 -0.6556 0.7622 -3.0772 + 15POPE HN3 1754 4.299 3.044 6.905 -1.5295 0.6336 0.6923 + 15POPE C12 1755 4.303 2.934 7.096 0.3800 0.5819 -0.5591 + 15POPE H12A 1756 4.194 2.937 7.118 0.5005 -0.3868 0.2215 + 15POPE H12B 1757 4.360 2.957 7.188 0.2508 -1.1795 -0.0169 + 15POPE C11 1758 4.360 2.805 7.041 -0.4035 -0.2614 -0.1992 + 15POPE H11A 1759 4.352 2.726 7.119 -1.1604 -1.4679 -1.4613 + 15POPE H11B 1760 4.462 2.825 7.002 -1.2359 -0.6461 -2.7343 + 15POPE P 1761 4.155 2.681 6.934 0.5019 -0.1635 0.0552 + 15POPE O13 1762 4.054 2.789 6.963 0.1560 0.1892 0.2328 + 15POPE O14 1763 4.164 2.575 7.041 -0.0494 0.1804 -0.5062 + 15POPE O11 1764 4.122 2.619 6.787 0.6805 -0.3154 0.6696 + 15POPE O12 1765 4.293 2.759 6.927 0.3392 -0.2486 0.1083 + 15POPE C1 1766 4.221 2.615 6.683 -0.4554 0.5563 -0.2095 + 15POPE HA 1767 4.221 2.513 6.639 1.5685 -0.0846 1.1064 + 15POPE HB 1768 4.327 2.629 6.714 -0.4004 -2.1507 1.1794 + 15POPE C2 1769 4.190 2.708 6.568 -0.4566 -0.3109 0.1644 + 15POPE HS 1770 4.170 2.808 6.613 -0.8295 2.1123 -4.6724 + 15POPE O21 1771 4.069 2.650 6.507 0.1776 -0.5377 1.2492 + 15POPE C21 1772 4.001 2.737 6.438 1.1623 -0.1434 -0.4715 + 15POPE O22 1773 4.010 2.859 6.442 -0.3023 0.0557 -0.6480 + 15POPE C22 1774 3.880 2.671 6.356 -0.0043 -0.4035 -0.0989 + 15POPE H2R 1775 3.807 2.743 6.312 0.4837 0.5326 0.5796 + 15POPE H2S 1776 3.820 2.610 6.427 -1.5588 0.3322 -0.7376 + 15POPE C3 1777 4.304 2.722 6.457 -0.1260 0.0682 -0.9645 + 15POPE HX 1778 4.314 2.622 6.411 1.2002 0.7223 -2.1528 + 15POPE HY 1779 4.402 2.745 6.504 0.4306 1.7001 -2.7979 + 15POPE O31 1780 4.283 2.811 6.343 0.2990 0.3694 -0.0442 + 15POPE C31 1781 4.301 2.938 6.379 -0.4092 -1.1985 -1.0109 + 15POPE O32 1782 4.334 2.974 6.494 0.2507 0.2384 -0.2651 + 15POPE C32 1783 4.284 3.032 6.265 0.0074 -0.2736 0.1473 + 15POPE H2X 1784 4.381 3.052 6.215 -0.1113 -0.5257 -0.1858 + 15POPE H2Y 1785 4.259 3.135 6.299 -2.6975 -0.3423 -1.3989 + 15POPE C23 1786 3.930 2.584 6.241 -0.6511 -0.2694 -0.5445 + 15POPE H3R 1787 3.847 2.522 6.201 1.1385 -2.8405 -0.5520 + 15POPE H3S 1788 4.011 2.509 6.255 1.1119 0.8295 -3.7904 + 15POPE C24 1789 4.014 2.668 6.144 -0.3255 0.4728 -0.1010 + 15POPE H4R 1790 4.101 2.707 6.201 -0.2947 0.7797 -0.3505 + 15POPE H4S 1791 3.954 2.761 6.133 -0.9053 0.0750 -0.3208 + 15POPE C25 1792 4.049 2.613 6.002 -0.5366 -0.5981 0.0922 + 15POPE H5R 1793 4.107 2.521 6.027 -2.1868 -1.6821 0.0569 + 15POPE H5S 1794 4.126 2.678 5.955 -0.8484 -0.3374 -0.0543 + 15POPE C26 1795 3.934 2.573 5.909 0.9908 -1.0785 -0.1983 + 15POPE H6R 1796 3.870 2.663 5.918 0.6396 -1.2807 -0.6211 + 15POPE H6S 1797 3.882 2.486 5.955 0.4032 -1.0734 -0.8267 + 15POPE C27 1798 3.975 2.546 5.766 0.1200 -0.0224 0.2894 + 15POPE H7R 1799 3.986 2.643 5.713 -0.4243 -0.1313 -0.0397 + 15POPE H7S 1800 3.895 2.494 5.708 -0.0076 2.5436 -2.0674 + 15POPE C28 1801 4.098 2.464 5.747 0.1690 -0.2292 -0.6987 + 15POPE H8R 1802 4.184 2.519 5.791 0.0333 0.3308 -1.1110 + 15POPE H8S 1803 4.124 2.456 5.639 -1.7700 0.1870 -1.2415 + 15POPE C29 1804 4.091 2.318 5.788 -0.4362 -0.5492 0.0208 + 15POPE H91 1805 4.157 2.289 5.870 -1.8115 -3.1472 0.3102 + 15POPE C210 1806 4.016 2.213 5.735 -0.3204 1.0370 -0.4628 + 15POPE H101 1807 4.027 2.109 5.771 2.4040 1.8870 1.4856 + 15POPE C211 1808 3.925 2.227 5.616 0.5524 0.0216 0.0378 + 15POPE H11R 1809 3.952 2.319 5.560 0.1797 0.4600 0.5751 + 15POPE H11S 1810 3.817 2.222 5.639 -0.1023 -0.0525 -2.7244 + 15POPE C212 1811 3.935 2.107 5.517 -0.1722 0.1437 0.7952 + 15POPE H12R 1812 3.865 2.029 5.555 -1.5261 0.0691 -1.6638 + 15POPE H12S 1813 4.042 2.081 5.504 -0.6934 -1.4337 -0.6686 + 15POPE C213 1814 3.879 2.131 5.373 -0.2968 -0.1616 -0.0591 + 15POPE H13R 1815 3.899 2.039 5.314 -2.3159 -0.6004 -0.1253 + 15POPE H13S 1816 3.927 2.211 5.313 -1.4306 0.7893 0.2758 + 15POPE C214 1817 3.731 2.155 5.367 0.0950 -0.3217 -0.3645 + 15POPE H14R 1818 3.695 2.160 5.471 0.8706 -0.3152 -0.0877 + 15POPE H14S 1819 3.685 2.063 5.323 2.1510 -1.8468 0.5097 + 15POPE C215 1820 3.685 2.276 5.297 0.2437 -0.0317 0.5057 + 15POPE H15R 1821 3.758 2.358 5.313 0.7344 -0.4472 0.4292 + 15POPE H15S 1822 3.592 2.316 5.342 0.1812 0.6129 -0.1718 + 15POPE C216 1823 3.660 2.262 5.148 -0.4206 -0.4511 0.9408 + 15POPE H16R 1824 3.615 2.353 5.102 3.8810 0.8987 -1.2149 + 15POPE H16S 1825 3.587 2.179 5.136 -0.3967 -0.3156 -0.1795 + 15POPE C217 1826 3.784 2.234 5.064 -0.4218 -1.1092 0.1047 + 15POPE H17R 1827 3.747 2.219 4.961 1.1496 2.4069 -1.1198 + 15POPE H17S 1828 3.832 2.144 5.109 2.3778 0.9351 1.4906 + 15POPE C218 1829 3.885 2.353 5.061 0.2614 -0.2942 -0.1585 + 15POPE H18R 1830 3.959 2.334 4.980 -1.0200 1.0759 -1.7177 + 15POPE H18S 1831 3.934 2.357 5.161 0.7140 1.5884 -0.4209 + 15POPE H18T 1832 3.832 2.450 5.050 2.2196 0.7910 -0.4261 + 15POPE C33 1833 4.186 2.979 6.153 -0.7786 -0.6431 0.0638 + 15POPE H3X 1834 4.088 2.956 6.201 -1.9968 -0.6468 -2.2901 + 15POPE H3Y 1835 4.223 2.881 6.115 0.4091 0.2571 -1.1679 + 15POPE C34 1836 4.178 3.069 6.036 0.4966 -0.2019 0.4673 + 15POPE H4X 1837 4.281 3.104 6.011 1.1866 -2.1973 0.3005 + 15POPE H4Y 1838 4.113 3.156 6.057 -0.7628 -0.5341 -1.7779 + 15POPE C35 1839 4.109 3.003 5.911 0.2224 0.0989 -0.6136 + 15POPE H5X 1840 3.999 2.996 5.925 0.3739 0.7569 1.2851 + 15POPE H5Y 1841 4.162 2.906 5.901 2.9095 1.1099 2.2654 + 15POPE C36 1842 4.129 3.094 5.797 0.0164 0.2448 -0.0103 + 15POPE H6X 1843 4.239 3.106 5.790 -0.3276 3.6965 -1.4341 + 15POPE H6Y 1844 4.086 3.196 5.813 -0.5927 -0.1642 1.0457 + 15POPE C37 1845 4.069 3.044 5.665 -0.2049 -0.6417 0.3014 + 15POPE H7X 1846 3.962 3.072 5.674 0.5469 2.4927 0.7730 + 15POPE H7Y 1847 4.090 2.935 5.658 3.4516 0.0231 -1.7503 + 15POPE C38 1848 4.139 3.103 5.545 0.3045 -0.0249 -0.1137 + 15POPE H8X 1849 4.244 3.068 5.535 -0.7672 -3.1422 -1.5388 + 15POPE H8Y 1850 4.145 3.214 5.556 -0.2010 -0.1278 1.3763 + 15POPE C39 1851 4.079 3.055 5.411 0.4208 0.1865 0.0429 + 15POPE H9X 1852 3.977 3.096 5.397 -0.5522 -1.9905 0.2413 + 15POPE H9Y 1853 4.057 2.946 5.421 0.4077 0.2967 1.3330 + 15POPE C310 1854 4.170 3.077 5.299 -0.3800 0.5983 0.0826 + 15POPE H10X 1855 4.214 2.977 5.284 -1.2458 -0.1491 2.1397 + 15POPE H10Y 1856 4.257 3.136 5.335 0.1429 -0.4027 0.4995 + 15POPE C311 1857 4.100 3.121 5.172 -0.2973 0.2324 -0.3686 + 15POPE H11X 1858 4.164 3.105 5.083 0.1605 -1.8011 0.2647 + 15POPE H11Y 1859 4.074 3.228 5.180 -0.5538 0.2052 -0.8130 + 15POPE C312 1860 3.966 3.053 5.153 -0.3483 0.9749 0.9174 + 15POPE H12X 1861 3.883 3.090 5.217 -0.7051 1.6783 0.0741 + 15POPE H12Y 1862 3.977 2.943 5.159 -2.6025 0.6583 0.2245 + 15POPE C313 1863 3.917 3.075 5.005 -0.6371 -0.3261 -0.3483 + 15POPE H13X 1864 3.931 3.184 4.992 1.1901 -0.4297 0.4507 + 15POPE H13Y 1865 3.813 3.035 5.015 -0.4405 -0.8057 -0.2072 + 15POPE C314 1866 3.987 2.986 4.891 -0.5145 -0.1863 -0.0422 + 15POPE H14X 1867 3.979 2.882 4.931 -2.2599 0.1925 0.7112 + 15POPE H14Y 1868 4.094 3.013 4.880 -0.5953 -0.0087 -0.3692 + 15POPE C315 1869 3.915 2.991 4.760 0.3071 -0.5628 0.4846 + 15POPE H15X 1870 3.812 2.957 4.781 0.4363 -2.5584 -1.6430 + 15POPE H15Y 1871 3.960 2.911 4.696 2.7475 1.0808 0.0089 + 15POPE C316 1872 3.924 3.131 4.692 0.0996 0.1324 0.1484 + 15POPE H16X 1873 3.900 3.212 4.765 -1.7442 0.6705 -0.9900 + 15POPE H16Y 1874 3.857 3.138 4.604 -0.5472 0.1594 0.6265 + 15POPE H16Z 1875 4.024 3.158 4.653 -0.9270 1.5517 -1.6411 + 16POPE N 1876 1.266 1.523 2.706 0.1907 -0.4104 -0.5550 + 16POPE HN1 1877 1.276 1.431 2.658 -0.3104 -0.8772 0.2222 + 16POPE HN2 1878 1.165 1.545 2.708 0.4325 0.6595 0.8762 + 16POPE HN3 1879 1.319 1.598 2.655 0.0941 -1.1004 -1.7101 + 16POPE C12 1880 1.313 1.496 2.848 0.1589 0.1712 0.2971 + 16POPE H12A 1881 1.362 1.588 2.887 2.6674 -0.3143 -1.4638 + 16POPE H12B 1882 1.385 1.411 2.846 -0.0009 0.0402 -1.0436 + 16POPE C11 1883 1.190 1.463 2.932 0.2491 0.3983 0.2912 + 16POPE H11A 1884 1.217 1.447 3.039 -1.9716 -0.6521 0.7588 + 16POPE H11B 1885 1.150 1.363 2.904 0.1698 0.0632 1.5007 + 16POPE P 1886 1.063 1.670 3.013 -0.0642 -0.2067 -0.4773 + 16POPE O13 1887 0.968 1.770 2.952 0.5307 -0.5069 -0.6967 + 16POPE O14 1888 1.201 1.722 3.044 0.5610 -0.1508 0.6553 + 16POPE O11 1889 0.997 1.608 3.139 -0.6340 0.6727 0.3033 + 16POPE O12 1890 1.086 1.553 2.912 -0.2418 -0.1431 -0.2592 + 16POPE C1 1891 0.898 1.507 3.129 -0.6855 -0.5701 -0.1653 + 16POPE HA 1892 0.957 1.413 3.134 0.8622 0.3177 -0.8904 + 16POPE HB 1893 0.832 1.517 3.040 -0.2114 -0.1061 -0.4732 + 16POPE C2 1894 0.803 1.504 3.261 -0.6587 -0.3412 0.4293 + 16POPE HS 1895 0.760 1.402 3.258 -0.3914 -0.4328 -1.2477 + 16POPE O21 1896 0.700 1.605 3.258 0.1450 0.6373 -0.1389 + 16POPE C21 1897 0.597 1.571 3.329 1.0037 -0.1493 -0.6394 + 16POPE O22 1898 0.580 1.470 3.392 0.5998 0.5236 0.0556 + 16POPE C22 1899 0.489 1.676 3.312 -0.5235 0.0843 0.5814 + 16POPE H2R 1900 0.437 1.652 3.217 2.2600 -3.6520 -0.1934 + 16POPE H2S 1901 0.535 1.774 3.286 -2.5069 0.5045 -1.7739 + 16POPE C3 1902 0.875 1.510 3.403 0.3140 -0.0795 0.2095 + 16POPE HX 1903 0.887 1.617 3.429 0.8891 -0.3332 1.0477 + 16POPE HY 1904 0.981 1.476 3.397 0.1099 -0.6020 -0.6125 + 16POPE O31 1905 0.807 1.433 3.508 0.1303 -0.0956 0.2870 + 16POPE C31 1906 0.825 1.308 3.504 0.2613 -0.6164 1.1290 + 16POPE O32 1907 0.880 1.243 3.416 0.3227 -0.4990 0.1541 + 16POPE C32 1908 0.788 1.253 3.641 0.0448 0.7918 -1.0522 + 16POPE H2X 1909 0.870 1.188 3.678 -2.7978 -2.4233 0.1773 + 16POPE H2Y 1910 0.703 1.183 3.627 -0.0061 0.6514 -0.1348 + 16POPE C23 1911 0.389 1.700 3.429 -0.3110 -0.1104 0.2461 + 16POPE H3R 1912 0.330 1.610 3.456 1.1748 -0.8345 1.2219 + 16POPE H3S 1913 0.318 1.770 3.382 -0.8879 -1.9966 -1.9015 + 16POPE C24 1914 0.443 1.770 3.558 0.5096 -0.2105 -0.2923 + 16POPE H4R 1915 0.350 1.789 3.616 -0.6802 0.4468 -2.3327 + 16POPE H4S 1916 0.510 1.856 3.541 -0.3298 0.2315 -1.5183 + 16POPE C25 1917 0.506 1.663 3.655 0.2516 -0.1252 0.3114 + 16POPE H5R 1918 0.602 1.621 3.616 0.8880 -1.0734 2.7425 + 16POPE H5S 1919 0.433 1.580 3.666 1.3122 -0.9918 1.0624 + 16POPE C26 1920 0.539 1.736 3.789 -0.3752 0.0596 0.2787 + 16POPE H6R 1921 0.500 1.840 3.794 -0.7641 -0.1014 0.6747 + 16POPE H6S 1922 0.649 1.748 3.788 -0.2949 -0.6232 0.5495 + 16POPE C27 1923 0.509 1.647 3.914 0.3676 -0.2964 -0.5434 + 16POPE H7R 1924 0.527 1.543 3.882 0.4578 -0.5315 0.2544 + 16POPE H7S 1925 0.402 1.652 3.940 -0.0716 1.3463 -2.3761 + 16POPE C28 1926 0.581 1.685 4.043 0.1559 0.4629 0.6400 + 16POPE H8R 1927 0.524 1.634 4.125 -0.2855 1.2767 0.8493 + 16POPE H8S 1928 0.568 1.793 4.066 0.0613 1.0562 -1.9553 + 16POPE C29 1929 0.734 1.666 4.044 -0.1639 0.2303 0.2034 + 16POPE H91 1930 0.789 1.725 3.969 1.2038 -0.1150 0.9066 + 16POPE C210 1931 0.807 1.603 4.140 0.3682 -0.1577 0.2344 + 16POPE H101 1932 0.916 1.602 4.124 0.4516 -1.2831 0.7837 + 16POPE C211 1933 0.755 1.534 4.269 0.7849 0.1440 -0.5115 + 16POPE H11R 1934 0.799 1.434 4.291 -0.2421 -0.0715 0.6629 + 16POPE H11S 1935 0.644 1.533 4.267 0.7025 1.6365 1.1254 + 16POPE C212 1936 0.783 1.609 4.406 -0.0244 0.0804 -0.1011 + 16POPE H12R 1937 0.723 1.702 4.398 0.6076 0.5539 0.5719 + 16POPE H12S 1938 0.891 1.631 4.403 -0.3091 1.5774 0.0340 + 16POPE C213 1939 0.749 1.524 4.538 -0.1101 0.0288 -0.5922 + 16POPE H13R 1940 0.766 1.416 4.517 2.2304 0.1527 0.3790 + 16POPE H13S 1941 0.639 1.540 4.541 -0.0211 0.8865 -1.3955 + 16POPE C214 1942 0.832 1.574 4.658 0.0143 -0.2100 0.4787 + 16POPE H14R 1943 0.836 1.683 4.641 -4.7168 0.0353 -0.2031 + 16POPE H14S 1944 0.940 1.548 4.665 0.1019 0.1802 0.6019 + 16POPE C215 1945 0.765 1.549 4.790 0.8864 0.6314 -0.9545 + 16POPE H15R 1946 0.664 1.595 4.796 0.5830 -0.0945 -0.2913 + 16POPE H15S 1947 0.815 1.582 4.884 -1.6770 -1.9501 1.5403 + 16POPE C216 1948 0.738 1.407 4.833 -0.5575 -0.2303 0.0583 + 16POPE H16R 1949 0.840 1.364 4.837 -0.2687 0.5349 2.4459 + 16POPE H16S 1950 0.687 1.350 4.752 1.6105 -1.6040 -0.4049 + 16POPE C217 1951 0.680 1.398 4.971 0.4349 -0.0786 0.1380 + 16POPE H17R 1952 0.607 1.477 4.996 -1.3032 -2.4180 3.2827 + 16POPE H17S 1953 0.766 1.406 5.040 2.3747 -1.7211 -1.9138 + 16POPE C218 1954 0.606 1.269 4.988 -0.2056 0.3447 0.3197 + 16POPE H18R 1955 0.680 1.198 4.946 0.2173 -0.1237 1.7863 + 16POPE H18S 1956 0.511 1.272 4.931 0.3201 1.9994 -0.5454 + 16POPE H18T 1957 0.591 1.246 5.096 -0.8079 -1.3587 -0.0901 + 16POPE C33 1958 0.759 1.348 3.755 -0.4624 0.0922 -0.4912 + 16POPE H3X 1959 0.669 1.407 3.729 0.5327 1.7047 -0.4564 + 16POPE H3Y 1960 0.849 1.412 3.772 0.4931 -1.3779 0.1937 + 16POPE C34 1961 0.730 1.288 3.898 0.1383 0.0170 0.8149 + 16POPE H4X 1962 0.626 1.248 3.894 0.6631 -1.4935 1.3569 + 16POPE H4Y 1963 0.734 1.374 3.968 0.3054 1.0670 -0.4593 + 16POPE C35 1964 0.826 1.179 3.941 -0.6635 -0.4195 -0.4578 + 16POPE H5X 1965 0.929 1.193 3.900 -0.5115 -1.8638 -0.6156 + 16POPE H5Y 1966 0.796 1.083 3.894 0.4608 0.3625 -2.9447 + 16POPE C36 1967 0.828 1.151 4.098 0.5258 0.0550 0.6614 + 16POPE H6X 1968 0.884 1.218 4.168 -0.2250 -0.2100 1.5333 + 16POPE H6Y 1969 0.884 1.056 4.107 0.7620 -0.3022 -3.0731 + 16POPE C37 1970 0.688 1.145 4.156 1.1106 0.1001 -0.1462 + 16POPE H7X 1971 0.639 1.059 4.106 -0.8914 0.5818 0.8735 + 16POPE H7Y 1972 0.627 1.235 4.133 0.7447 0.2843 1.4543 + 16POPE C38 1973 0.683 1.131 4.311 0.2865 0.8778 -0.0548 + 16POPE H8X 1974 0.722 1.219 4.366 3.0257 -0.2502 -0.0711 + 16POPE H8Y 1975 0.738 1.041 4.347 1.3614 0.6653 -2.0705 + 16POPE C39 1976 0.536 1.108 4.366 0.9791 0.7415 -0.4227 + 16POPE H9X 1977 0.499 1.009 4.330 0.5893 1.1772 -1.2486 + 16POPE H9Y 1978 0.468 1.184 4.322 1.1635 1.1651 0.0105 + 16POPE C310 1979 0.542 1.099 4.521 0.0269 -0.4581 -0.2440 + 16POPE H10X 1980 0.456 1.143 4.576 -0.5128 -2.2772 0.4486 + 16POPE H10Y 1981 0.627 1.159 4.558 0.3537 0.6115 -2.5589 + 16POPE C311 1982 0.569 0.953 4.579 0.1575 0.0510 -0.8923 + 16POPE H11X 1983 0.677 0.927 4.574 0.4482 0.5863 1.4097 + 16POPE H11Y 1984 0.526 0.886 4.501 1.9634 0.2254 -2.0775 + 16POPE C312 1985 0.491 0.928 4.714 -1.2927 -0.0647 0.1090 + 16POPE H12X 1986 0.524 1.012 4.778 1.2553 -1.3405 0.5503 + 16POPE H12Y 1987 0.530 0.837 4.763 1.9717 2.9510 3.7874 + 16POPE C313 1988 0.336 0.932 4.706 0.7599 -0.9313 -0.0070 + 16POPE H13X 1989 0.296 0.857 4.634 2.2802 -0.0588 -1.8330 + 16POPE H13Y 1990 0.301 1.024 4.655 -3.0099 -2.2356 -0.1185 + 16POPE C314 1991 0.264 0.922 4.841 1.0579 0.0370 0.5246 + 16POPE H14X 1992 0.283 0.819 4.879 1.6520 0.4751 1.4680 + 16POPE H14Y 1993 0.156 0.916 4.818 1.0418 -0.3980 0.7233 + 16POPE C315 1994 0.291 1.041 4.936 0.9530 0.8938 0.2570 + 16POPE H15X 1995 0.265 1.139 4.888 0.7032 0.9849 0.5713 + 16POPE H15Y 1996 0.398 1.046 4.964 0.4396 0.3433 2.5083 + 16POPE C316 1997 0.218 1.017 5.071 -0.0580 0.1092 -0.0584 + 16POPE H16X 1998 0.110 1.001 5.050 -0.9406 0.5827 3.4518 + 16POPE H16Y 1999 0.225 1.090 5.154 2.3661 -0.0063 -0.0837 + 16POPE H16Z 2000 0.254 0.921 5.113 1.2216 -0.3996 -2.1717 + 17POPE N 2001 1.491 2.375 3.032 0.5998 -0.6591 0.1926 + 17POPE HN1 2002 1.568 2.308 3.011 1.5785 -0.2637 2.2331 + 17POPE HN2 2003 1.422 2.341 3.102 -1.3064 3.5989 0.7416 + 17POPE HN3 2004 1.435 2.404 2.950 -0.5415 -1.4856 0.6643 + 17POPE C12 2005 1.559 2.491 3.092 0.6241 -0.2643 -0.1020 + 17POPE H12A 2006 1.654 2.451 3.132 1.5702 1.9141 -0.0262 + 17POPE H12B 2007 1.501 2.537 3.174 -1.7699 -0.6200 -1.4840 + 17POPE C11 2008 1.572 2.597 2.975 0.0905 -0.3818 -0.4490 + 17POPE H11A 2009 1.631 2.686 3.006 -4.0922 2.2878 0.6221 + 17POPE H11B 2010 1.474 2.645 2.957 0.0083 0.0971 1.0954 + 17POPE P 2011 1.749 2.507 2.801 0.0553 0.1708 -0.6710 + 17POPE O13 2012 1.790 2.591 2.688 0.4606 0.5946 -0.2907 + 17POPE O14 2013 1.750 2.359 2.777 0.4159 -0.0164 -0.4104 + 17POPE O11 2014 1.842 2.541 2.925 0.9476 -0.0086 0.1109 + 17POPE O12 2015 1.601 2.547 2.850 0.5932 0.4006 0.4821 + 17POPE C1 2016 1.926 2.658 2.935 1.2822 -0.5471 0.9046 + 17POPE HA 2017 1.875 2.750 2.899 1.6198 -1.4008 -2.0862 + 17POPE HB 2018 2.014 2.641 2.869 1.6672 1.3639 0.8887 + 17POPE C2 2019 1.980 2.678 3.084 0.6934 0.2734 1.1857 + 17POPE HS 2020 1.988 2.574 3.123 1.7382 0.4013 1.3538 + 17POPE O21 2021 1.885 2.748 3.166 0.9659 -0.2648 0.8864 + 17POPE C21 2022 1.895 2.721 3.292 0.5904 0.3182 -0.0093 + 17POPE O22 2023 1.970 2.637 3.341 0.4821 0.2841 1.2224 + 17POPE C22 2024 1.789 2.805 3.371 -0.2911 0.2241 0.6054 + 17POPE H2R 2025 1.697 2.830 3.313 -0.4855 2.9243 1.9157 + 17POPE H2S 2026 1.824 2.906 3.402 2.7157 -0.2392 -0.9273 + 17POPE C3 2027 2.120 2.757 3.087 -0.5887 0.4437 -0.3125 + 17POPE HX 2028 2.107 2.863 3.056 1.5386 0.0374 -2.9700 + 17POPE HY 2029 2.173 2.704 3.005 -0.9177 -0.2981 -0.0547 + 17POPE O31 2030 2.184 2.737 3.215 -0.0050 -0.0751 -0.1076 + 17POPE C31 2031 2.250 2.627 3.221 0.4541 0.0819 0.4419 + 17POPE O32 2032 2.267 2.542 3.132 0.2920 0.0830 -0.0741 + 17POPE C32 2033 2.340 2.636 3.347 0.0497 -0.3020 -0.5855 + 17POPE H2X 2034 2.274 2.668 3.431 0.3096 -0.3296 -0.3675 + 17POPE H2Y 2035 2.416 2.717 3.335 -0.7213 0.4454 -0.5672 + 17POPE C23 2036 1.755 2.739 3.510 0.3073 0.2912 0.2028 + 17POPE H3R 2037 1.842 2.755 3.577 1.1159 -1.4833 -0.3758 + 17POPE H3S 2038 1.723 2.633 3.508 -0.2710 0.4638 0.1093 + 17POPE C24 2039 1.630 2.814 3.570 -0.2416 0.1097 0.2694 + 17POPE H4R 2040 1.541 2.790 3.508 -2.5245 -0.8216 3.6792 + 17POPE H4S 2041 1.649 2.923 3.561 0.9905 -0.2381 -2.6428 + 17POPE C25 2042 1.615 2.782 3.719 -0.5429 -0.3644 0.1453 + 17POPE H5R 2043 1.715 2.794 3.764 -0.9573 1.7223 0.6173 + 17POPE H5S 2044 1.583 2.676 3.724 -0.6306 -0.2891 1.7001 + 17POPE C26 2045 1.517 2.860 3.790 0.3959 0.1607 0.3673 + 17POPE H6R 2046 1.454 2.909 3.713 0.5782 -2.1395 -1.3519 + 17POPE H6S 2047 1.562 2.936 3.857 0.9417 -0.4080 0.6531 + 17POPE C27 2048 1.414 2.780 3.862 0.2929 -0.1568 -0.4509 + 17POPE H7R 2049 1.458 2.738 3.955 -0.1358 -4.0779 -1.8298 + 17POPE H7S 2050 1.373 2.696 3.802 0.6088 -0.3822 -0.3498 + 17POPE C28 2051 1.281 2.852 3.898 0.4121 -0.1108 0.5484 + 17POPE H8R 2052 1.200 2.788 3.939 -1.9822 1.5755 -1.2402 + 17POPE H8S 2053 1.239 2.896 3.804 0.5067 1.6405 1.2768 + 17POPE C29 2054 1.321 2.964 3.988 -0.2544 0.5458 -0.7206 + 17POPE H91 2055 1.375 3.046 3.938 1.2273 0.3143 0.4156 + 17POPE C210 2056 1.300 2.971 4.123 -0.1018 0.0968 -0.5198 + 17POPE H101 2057 1.327 3.065 4.173 -0.6577 -0.5800 1.1190 + 17POPE C211 2058 1.231 2.864 4.199 0.1157 0.0670 0.1174 + 17POPE H11R 2059 1.242 2.766 4.148 1.1660 -0.2883 0.9890 + 17POPE H11S 2060 1.123 2.887 4.204 0.2117 0.3086 1.6783 + 17POPE C212 2061 1.282 2.869 4.344 -0.1507 0.0608 -0.8607 + 17POPE H12R 2062 1.299 2.970 4.387 4.4743 -0.0279 -1.8944 + 17POPE H12S 2063 1.384 2.825 4.352 1.0669 3.0468 2.0000 + 17POPE C213 2064 1.205 2.784 4.442 0.5632 -0.5799 -0.4777 + 17POPE H13R 2065 1.201 2.680 4.404 -2.8238 -0.8264 0.2543 + 17POPE H13S 2066 1.101 2.823 4.439 0.6013 -0.4363 -0.0933 + 17POPE C214 2067 1.260 2.795 4.588 -0.0851 0.1041 -0.5291 + 17POPE H14R 2068 1.370 2.813 4.589 -0.2981 1.6009 -0.8296 + 17POPE H14S 2069 1.244 2.692 4.625 -0.8700 0.1482 -0.7334 + 17POPE C215 2070 1.196 2.900 4.679 0.6650 0.4283 -0.2795 + 17POPE H15R 2071 1.085 2.897 4.677 0.6291 1.4426 -0.5140 + 17POPE H15S 2072 1.229 2.994 4.630 -1.7963 1.5250 -0.0171 + 17POPE C216 2073 1.232 2.893 4.828 0.3293 0.2593 0.7318 + 17POPE H16R 2074 1.343 2.892 4.833 0.5526 -1.4302 -2.3157 + 17POPE H16S 2075 1.200 2.799 4.877 -1.0550 1.1651 1.6338 + 17POPE C217 2076 1.192 3.007 4.920 -0.2083 -0.4398 -0.0270 + 17POPE H17R 2077 1.082 3.025 4.910 -0.3521 0.1383 2.1036 + 17POPE H17S 2078 1.232 3.103 4.880 -0.4253 -1.1218 -1.9955 + 17POPE C218 2079 1.220 2.988 5.075 0.0741 -0.3049 -0.4303 + 17POPE H18R 2080 1.183 3.077 5.130 -2.8758 -1.7975 0.1895 + 17POPE H18S 2081 1.321 2.955 5.108 -0.3474 -0.9959 0.2107 + 17POPE H18T 2082 1.155 2.906 5.112 0.5461 -0.8534 -0.8083 + 17POPE C33 2083 2.414 2.508 3.382 -0.3056 0.1259 -0.3022 + 17POPE H3X 2084 2.479 2.482 3.296 -0.7315 -2.9366 0.1952 + 17POPE H3Y 2085 2.354 2.415 3.390 2.4804 -1.7298 0.4510 + 17POPE C34 2086 2.514 2.521 3.491 0.1036 0.3656 0.3948 + 17POPE H4X 2087 2.563 2.620 3.484 -3.4484 2.1490 -1.9468 + 17POPE H4Y 2088 2.597 2.446 3.488 0.2185 0.5148 -0.3772 + 17POPE C35 2089 2.453 2.497 3.630 0.2314 -0.7738 0.2439 + 17POPE H5X 2090 2.357 2.552 3.623 0.2343 -0.3049 2.6874 + 17POPE H5Y 2091 2.522 2.543 3.705 0.1690 -0.0977 -0.1065 + 17POPE C36 2092 2.418 2.355 3.677 1.1791 -0.7613 0.5094 + 17POPE H6X 2093 2.515 2.304 3.699 2.4003 0.8629 -0.8295 + 17POPE H6Y 2094 2.375 2.294 3.595 3.6493 -2.5628 0.4197 + 17POPE C37 2095 2.329 2.354 3.811 -0.2723 0.2506 1.1660 + 17POPE H7X 2096 2.301 2.247 3.827 3.8343 -2.0046 -3.8576 + 17POPE H7Y 2097 2.241 2.418 3.790 -1.3991 -1.5363 0.2476 + 17POPE C38 2098 2.402 2.388 3.944 0.8568 0.5816 -1.0892 + 17POPE H8X 2099 2.444 2.490 3.939 2.0689 0.1708 -0.0949 + 17POPE H8Y 2100 2.483 2.313 3.960 -1.1293 -1.3989 0.2906 + 17POPE C39 2101 2.304 2.381 4.069 0.3058 0.3799 0.1025 + 17POPE H9X 2102 2.255 2.282 4.056 3.9243 -1.3776 -1.7462 + 17POPE H9Y 2103 2.226 2.460 4.061 0.2101 0.3213 0.4530 + 17POPE C310 2104 2.382 2.373 4.200 -0.4117 -0.6077 -0.6203 + 17POPE H10X 2105 2.465 2.446 4.197 -0.7450 -0.0893 1.2581 + 17POPE H10Y 2106 2.434 2.275 4.197 3.8624 1.4004 0.6305 + 17POPE C311 2107 2.298 2.404 4.323 -0.6551 -0.0975 -0.8442 + 17POPE H11X 2108 2.207 2.340 4.320 0.4896 -1.7445 -1.7620 + 17POPE H11Y 2109 2.266 2.510 4.335 -0.3595 -0.2021 1.3198 + 17POPE C312 2110 2.370 2.371 4.457 0.1735 -0.6241 -0.0551 + 17POPE H12X 2111 2.449 2.295 4.440 0.2117 -0.2725 -1.5589 + 17POPE H12Y 2112 2.291 2.333 4.526 -1.2606 1.9198 -0.1786 + 17POPE C313 2113 2.440 2.492 4.529 -0.0633 -0.3651 -0.3931 + 17POPE H13X 2114 2.365 2.572 4.548 -0.2166 -0.2651 -1.3367 + 17POPE H13Y 2115 2.531 2.519 4.471 1.2466 -0.6857 1.4300 + 17POPE C314 2116 2.470 2.455 4.676 -0.6193 -0.1694 -0.6116 + 17POPE H14X 2117 2.558 2.389 4.690 -1.3383 -0.6852 1.9414 + 17POPE H14Y 2118 2.388 2.405 4.732 -0.5316 -2.3830 -2.3425 + 17POPE C315 2119 2.500 2.593 4.754 -0.0271 0.3561 -0.4025 + 17POPE H15X 2120 2.527 2.554 4.855 -1.7169 -1.6707 -0.6564 + 17POPE H15Y 2121 2.413 2.662 4.761 0.9515 1.6351 -0.5815 + 17POPE C316 2122 2.623 2.674 4.699 0.7259 0.0688 -0.1193 + 17POPE H16X 2123 2.650 2.755 4.770 0.6179 -1.3460 1.6080 + 17POPE H16Y 2124 2.611 2.719 4.598 0.8022 -1.4215 -0.8250 + 17POPE H16Z 2125 2.712 2.609 4.690 1.5691 1.1867 -0.1217 + 18POPE N 2126 2.596 0.639 2.587 -0.4553 0.3143 0.4440 + 18POPE HN1 2127 2.526 0.710 2.559 -0.1087 0.3183 -0.4379 + 18POPE HN2 2128 2.589 0.631 2.691 1.3981 -0.3533 0.5494 + 18POPE HN3 2129 2.683 0.694 2.575 1.2057 -1.8044 2.0491 + 18POPE C12 2130 2.577 0.504 2.513 0.3967 -0.7603 0.2546 + 18POPE H12A 2131 2.533 0.527 2.414 0.9665 2.1884 0.5644 + 18POPE H12B 2132 2.520 0.438 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-0.5020 0.3790 0.3837 + 120TOCL2 H3R19138 5.658 1.030 3.338 -0.7917 0.0649 -1.1296 + 120TOCL2 H3S19139 5.577 1.191 3.315 -0.9673 -0.4431 0.0015 + 120TOCL2 CC419140 5.767 1.184 3.422 0.2179 0.1545 -0.6768 + 120TOCL2 H4R19141 5.790 1.293 3.415 -3.7360 1.4549 2.4526 + 120TOCL2 H4S19142 5.858 1.122 3.410 0.3938 0.5170 -1.2585 + 120TOCL2 CC519143 5.708 1.174 3.559 0.0454 0.6680 0.1878 + 120TOCL2 H5R19144 5.669 1.071 3.572 1.6292 -0.2084 -1.6671 + 120TOCL2 H5S19145 5.625 1.247 3.575 -0.5349 -0.3939 2.3878 + 120TOCL2 CC619146 5.818 1.192 3.664 0.3328 0.7180 -0.0280 + 120TOCL2 H6R19147 5.835 1.302 3.658 -0.9521 0.9227 -0.1053 + 120TOCL2 H6S19148 5.912 1.138 3.637 1.0127 2.5178 -1.4261 + 120TOCL2 CC719149 5.776 1.146 3.809 -0.0000 0.1257 0.5199 + 120TOCL2 H7R19150 5.694 1.072 3.801 0.5717 -0.6074 1.3106 + 120TOCL2 H7S19151 5.737 1.235 3.863 2.9900 1.5369 0.5521 + 120TOCL2 CC819152 5.897 1.088 3.894 0.0971 -0.1895 -0.0414 + 120TOCL2 H8R19153 5.977 1.165 3.900 1.6529 -1.5277 -2.2707 + 120TOCL2 H8S19154 5.941 1.000 3.842 1.0132 -0.8482 1.7361 + 120TOCL2 CC919155 5.841 1.045 4.036 -0.2930 0.6772 -0.1421 + 120TOCL2 H9R19156 5.804 0.941 4.034 5.3816 -1.6845 0.6148 + 120TOCL2 CC1019157 5.828 1.116 4.148 -0.4655 -0.0295 -0.3364 + 120TOCL2 H10R19158 5.779 1.079 4.240 0.9438 0.2427 0.5525 + 120TOCL2 CC1119159 5.853 1.265 4.161 -0.2319 -0.8101 -0.0079 + 120TOCL2 H11R19160 5.754 1.316 4.159 -0.7839 -1.8684 -1.0633 + 120TOCL2 H11S19161 5.894 1.311 4.068 0.4590 0.3726 0.8523 + 120TOCL2 CC1219162 5.938 1.317 4.279 0.3708 -0.4602 -0.1984 + 120TOCL2 H12R19163 5.897 1.267 4.369 0.0498 -1.9507 -1.1179 + 120TOCL2 H12S19164 5.927 1.426 4.298 4.5101 0.1776 -0.5729 + 120TOCL2 CC1319165 6.087 1.270 4.276 -0.2893 -0.1318 -0.3210 + 120TOCL2 H13R19166 6.130 1.303 4.179 1.7861 -1.2186 0.1673 + 120TOCL2 H13S19167 6.084 1.159 4.278 -1.1772 -0.1042 0.5655 + 120TOCL2 CC1419168 6.160 1.327 4.396 0.0873 -0.8315 -0.5685 + 120TOCL2 H14R19169 6.091 1.380 4.465 -0.8171 -0.7408 -1.5232 + 120TOCL2 H14S19170 6.222 1.403 4.343 -1.5810 0.3698 -0.8758 + 120TOCL2 CC1519171 6.247 1.223 4.476 -0.5759 -0.4483 0.0927 + 120TOCL2 H15R19172 6.306 1.176 4.395 1.6562 1.9481 0.1834 + 120TOCL2 H15S19173 6.172 1.155 4.520 -0.7742 -0.5806 -0.4452 + 120TOCL2 CC1619174 6.337 1.282 4.588 -0.0872 -0.9192 0.5229 + 120TOCL2 H16R19175 6.423 1.335 4.543 -0.9064 0.3054 0.3693 + 120TOCL2 H16S19176 6.273 1.357 4.639 -0.3947 -1.3845 0.8322 + 120TOCL2 CC1719177 6.390 1.180 4.692 0.0819 -0.2907 -0.2357 + 120TOCL2 H17R19178 6.429 1.090 4.639 0.2546 0.0676 -0.7318 + 120TOCL2 H17S19179 6.315 1.127 4.754 0.5005 -2.0740 -1.1557 + 120TOCL2 CC1819180 6.496 1.228 4.787 -0.0565 0.4381 -0.2067 + 120TOCL2 H18R19181 6.577 1.284 4.735 -0.3475 -0.3264 -1.5334 + 120TOCL2 H18S19182 6.456 1.293 4.867 -2.2463 -0.0101 -0.8783 + 120TOCL2 H18T19183 6.532 1.139 4.845 -0.2129 0.5255 0.0267 + 120TOCL2 CD319184 5.493 1.504 3.546 -1.2827 0.5552 0.3821 + 120TOCL2 H3X19185 5.498 1.396 3.521 -0.6098 -0.0660 2.9156 + 120TOCL2 H3Y19186 5.385 1.521 3.525 -1.2149 0.3368 -0.1476 + 120TOCL2 CD419187 5.526 1.513 3.698 -0.0014 0.0223 -0.0452 + 120TOCL2 H4X19188 5.491 1.605 3.749 -0.8913 0.5548 -1.5382 + 120TOCL2 H4Y19189 5.630 1.482 3.722 -1.0732 -3.2708 0.8690 + 120TOCL2 CD519190 5.438 1.410 3.775 -1.4951 0.2896 -0.0471 + 120TOCL2 H5X19191 5.464 1.309 3.735 0.4766 1.8981 -3.1770 + 120TOCL2 H5Y19192 5.329 1.417 3.754 -2.1878 0.3843 3.1042 + 120TOCL2 CD619193 5.471 1.397 3.928 0.1109 -0.6853 -0.1532 + 120TOCL2 H6X19194 5.455 1.503 3.958 -1.0573 -1.2768 1.3854 + 120TOCL2 H6Y19195 5.579 1.377 3.949 0.4770 0.6670 -0.6019 + 120TOCL2 CD719196 5.381 1.297 4.004 -0.1585 0.1710 -0.3145 + 120TOCL2 H7X19197 5.396 1.196 3.961 -1.0728 0.3406 -1.0575 + 120TOCL2 H7Y19198 5.276 1.331 3.990 0.1594 0.4744 -2.2376 + 120TOCL2 CD819199 5.407 1.311 4.155 -0.7439 0.1113 -0.1908 + 120TOCL2 H8X19200 5.512 1.278 4.170 -1.1198 -1.5991 -1.0899 + 120TOCL2 H8Y19201 5.352 1.226 4.200 0.0291 0.6315 1.8587 + 120TOCL2 CD919202 5.372 1.443 4.212 -0.9613 -0.6478 0.1789 + 120TOCL2 H9X19203 5.267 1.468 4.191 0.2330 3.4960 -1.9004 + 120TOCL2 CD1019204 5.450 1.534 4.276 -0.4938 0.2291 0.1660 + 120TOCL2 H10X19205 5.407 1.629 4.311 -0.2419 1.7120 -3.2415 + 120TOCL2 CD1119206 5.590 1.504 4.288 -1.0094 0.3671 -0.0097 + 120TOCL2 H11X19207 5.636 1.505 4.187 -2.1670 1.5414 -0.5541 + 120TOCL2 H11Y19208 5.618 1.405 4.330 -0.8960 0.2339 -0.3943 + 120TOCL2 CD1219209 5.659 1.612 4.368 0.0629 -0.6870 0.7569 + 120TOCL2 H12X19210 5.628 1.711 4.330 -1.7463 -2.0630 -1.6397 + 120TOCL2 H12Y19211 5.770 1.619 4.367 0.1340 -1.5896 1.0728 + 120TOCL2 CD1319212 5.623 1.616 4.518 0.6290 -0.3737 -0.1059 + 120TOCL2 H13X19213 5.512 1.611 4.522 0.2019 3.6682 -2.0316 + 120TOCL2 H13Y19214 5.651 1.713 4.565 0.5794 -0.2285 -0.3728 + 120TOCL2 CD1419215 5.705 1.506 4.595 0.6860 0.4061 0.2774 + 120TOCL2 H14X19216 5.705 1.410 4.540 -2.2470 0.7641 -0.5140 + 120TOCL2 H14Y19217 5.653 1.491 4.692 1.6019 -1.0210 0.5855 + 120TOCL2 CD1519218 5.840 1.557 4.638 0.6711 -0.5383 -0.2531 + 120TOCL2 H15X19219 5.835 1.653 4.694 1.3038 0.1631 -1.3625 + 120TOCL2 H15Y19220 5.902 1.570 4.547 -0.1945 -2.0178 -1.0927 + 120TOCL2 CD1619221 5.906 1.457 4.738 0.3072 -0.2930 -0.3310 + 120TOCL2 H16X19222 5.958 1.384 4.672 2.0961 -0.6536 1.3691 + 120TOCL2 H16Y19223 5.830 1.407 4.802 0.4709 1.4418 1.3126 + 120TOCL2 CD1719224 6.014 1.514 4.833 -0.3700 -0.2156 0.0764 + 120TOCL2 H17X19225 5.956 1.580 4.900 -0.4729 -0.6977 0.4665 + 120TOCL2 H17Y19226 6.094 1.574 4.785 -0.2533 -1.8488 -1.9302 + 120TOCL2 CD1819227 6.080 1.411 4.916 0.3625 -0.8622 0.2054 + 120TOCL2 H18X19228 6.124 1.319 4.872 0.1996 -1.5257 1.3889 + 120TOCL2 H18Y19229 6.007 1.365 4.986 0.6996 -1.0930 0.4080 + 120TOCL2 H18Z19230 6.146 1.457 4.993 -1.6722 -0.6677 1.9370 + 121TIP3 OH219231 0.932 3.097 1.339 0.0097 0.0130 -0.6108 + 121TIP3 H119232 0.837 3.101 1.349 -0.2276 -2.6025 -1.1469 + 121TIP3 H219233 0.946 3.103 1.244 0.2530 -0.7799 -0.6365 + 122TIP3 OH219234 5.951 1.609 7.427 -0.1276 -0.9333 -0.0482 + 122TIP3 H119235 6.019 1.666 7.462 0.4472 -1.4120 -0.3773 + 122TIP3 H219236 5.911 1.660 7.356 -1.1666 -0.0373 1.1249 + 123TIP3 OH219237 1.824 4.905 7.979 -0.2002 -0.4064 0.2921 + 123TIP3 H119238 1.742 4.858 7.994 0.8661 -2.2816 0.6040 + 123TIP3 H219239 1.860 4.919 8.066 0.4163 -0.7568 0.0990 + 124TIP3 OH219240 6.516 3.539 8.621 -0.3875 0.0958 0.1763 + 124TIP3 H119241 6.601 3.506 8.594 -1.2103 -1.6301 -0.4333 + 124TIP3 H219242 6.536 3.619 8.671 1.7721 -1.6096 2.2638 + 125TIP3 OH219243 6.165 0.058 8.361 -0.0476 -0.0021 -0.6078 + 125TIP3 H119244 6.094 0.062 8.297 -0.9262 -0.4418 0.3199 + 125TIP3 H219245 6.192 0.150 8.372 -1.1112 0.2857 -0.2728 + 126TIP3 OH219246 4.241 4.738 7.581 0.0483 -0.8846 0.4659 + 126TIP3 H119247 4.323 4.704 7.546 0.3668 0.6258 -0.3812 + 126TIP3 H219248 4.240 4.713 7.673 2.2610 0.4327 0.9095 + 127TIP3 OH219249 4.084 1.001 9.925 -0.1363 -0.3362 -0.5388 + 127TIP3 H119250 4.066 1.061 9.853 -0.8832 0.4734 0.2936 + 127TIP3 H219251 4.030 1.033 9.997 0.9747 -0.8175 0.5507 + 128TIP3 OH219252 2.558 0.203 6.969 0.0611 -0.2821 0.1384 + 128TIP3 H119253 2.466 0.187 6.988 -0.1645 0.9159 0.1487 + 128TIP3 H219254 2.571 0.296 6.991 1.2841 -0.4541 0.2081 + 129TIP3 OH219255 1.734 0.972 2.162 0.3550 -0.5986 0.0066 + 129TIP3 H119256 1.683 0.912 2.216 0.6048 0.0468 0.9786 + 129TIP3 H219257 1.799 0.916 2.119 -0.1149 -1.1773 0.0386 + 130TIP3 OH219258 2.400 2.890 1.252 -0.6321 -0.1089 0.1192 + 130TIP3 H119259 2.402 2.965 1.193 0.5601 1.6017 2.1743 + 130TIP3 H219260 2.311 2.856 1.244 -0.6100 0.2265 -2.3611 + 131TIP3 OH219261 0.420 5.056 9.627 0.4732 0.4701 -1.0226 + 131TIP3 H119262 0.374 5.091 9.704 1.1063 1.6197 -1.1430 + 131TIP3 H219263 0.473 4.984 9.661 -0.2055 0.1487 -0.6149 + 132TIP3 OH219264 3.512 0.005 0.709 -0.3174 -0.2989 0.2353 + 132TIP3 H119265 3.503 -0.083 0.673 0.8258 -0.1057 -0.5601 + 132TIP3 H219266 3.552 0.056 0.639 0.9811 0.3483 1.4006 + 133TIP3 OH219267 4.428 4.748 1.595 -0.2364 -0.2617 0.0360 + 133TIP3 H119268 4.368 4.746 1.669 0.7978 0.3428 0.9257 + 133TIP3 H219269 4.484 4.671 1.607 -0.1359 -0.2244 -0.1822 + 134TIP3 OH219270 4.844 0.043 0.708 -0.7807 0.2125 -0.0230 + 134TIP3 H119271 4.777 -0.020 0.733 -0.8788 0.3749 0.1339 + 134TIP3 H219272 4.831 0.057 0.614 0.1556 -1.0669 -0.3616 + 135TIP3 OH219273 6.441 0.583 0.151 0.7972 0.2352 -0.1881 + 135TIP3 H119274 6.442 0.603 0.058 2.1573 1.2979 0.0082 + 135TIP3 H219275 6.352 0.556 0.170 0.0982 1.5214 -1.4900 + 136TIP3 OH219276 4.886 0.439 8.999 -0.0282 -0.0449 0.0975 + 136TIP3 H119277 4.953 0.443 9.067 -1.2109 0.3528 1.2728 + 136TIP3 H219278 4.826 0.511 9.020 0.2797 0.9710 -2.1560 + 137TIP3 OH219279 1.397 2.345 1.473 -1.0557 -0.3702 0.1153 + 137TIP3 H119280 1.304 2.363 1.488 -1.3183 -1.8910 0.4465 + 137TIP3 H219281 1.434 2.334 1.560 -0.3104 1.2336 0.0460 + 138TIP3 OH219282 4.505 6.120 7.310 0.2175 0.6607 -0.1364 + 138TIP3 H119283 4.518 6.079 7.225 -2.2442 -0.3000 -0.1271 + 138TIP3 H219284 4.502 6.214 7.292 1.5872 0.6039 -0.7895 + 139TIP3 OH219285 2.833 1.501 0.945 -0.0507 -0.3181 -0.3394 + 139TIP3 H119286 2.861 1.510 0.854 -2.1888 -0.3108 -1.0744 + 139TIP3 H219287 2.911 1.473 0.992 1.0599 -0.5504 -2.2168 + 140TIP3 OH219288 0.412 3.798 0.990 0.0736 0.8309 -0.1244 + 140TIP3 H119289 0.373 3.864 0.932 -1.0788 0.7337 0.5023 + 140TIP3 H219290 0.465 3.744 0.932 -0.8543 0.8867 -1.0609 + 141TIP3 OH219291 2.537 5.404 8.688 -0.2419 -0.2499 -0.6071 + 141TIP3 H119292 2.489 5.476 8.648 1.0691 0.6256 -0.6268 + 141TIP3 H219293 2.559 5.346 8.615 -0.5296 -0.2347 -0.7081 + 142TIP3 OH219294 3.362 5.274 3.038 0.5693 0.3954 0.1392 + 142TIP3 H119295 3.406 5.328 3.103 -1.4811 1.0778 1.0096 + 142TIP3 H219296 3.413 5.288 2.958 1.6299 1.5324 0.9697 + 143TIP3 OH219297 3.878 5.803 9.693 0.2375 0.3293 0.1037 + 143TIP3 H119298 3.813 5.767 9.632 1.2979 1.0902 -1.5373 + 143TIP3 H219299 3.827 5.858 9.753 -0.8053 -0.2580 -0.2145 + 144TIP3 OH219300 0.786 5.266 8.801 -0.4463 -0.0326 0.6008 + 144TIP3 H119301 0.761 5.336 8.741 1.2675 -0.4068 -0.6487 + 144TIP3 H219302 0.704 5.229 8.831 -1.4211 -0.4487 -2.2915 + 145TIP3 OH219303 0.480 4.754 1.558 0.1929 0.4986 -0.0986 + 145TIP3 H119304 0.417 4.756 1.486 -0.1371 0.4653 0.1910 + 145TIP3 H219305 0.534 4.676 1.539 0.4805 0.8158 -0.6212 + 146TIP3 OH219306 0.703 5.965 8.937 -0.4542 -0.0782 0.0787 + 146TIP3 H119307 0.663 6.017 9.006 0.4661 -0.0872 0.6220 + 146TIP3 H219308 0.789 6.004 8.923 -0.6082 -0.0921 -1.0498 + 147TIP3 OH219309 5.610 3.187 9.958 -0.7492 0.2312 -0.0515 + 147TIP3 H119310 5.696 3.157 9.926 -0.1390 0.0839 1.6350 + 147TIP3 H219311 5.612 3.282 9.945 -0.1192 0.2914 0.4161 + 148TIP3 OH219312 1.088 3.002 7.783 0.4497 0.0462 0.5974 + 148TIP3 H119313 1.001 2.978 7.814 0.5671 0.0298 0.9146 + 148TIP3 H219314 1.078 3.011 7.688 0.1958 -0.3431 0.5866 + 149TIP3 OH219315 6.086 0.153 1.347 -0.3169 0.0969 0.3624 + 149TIP3 H119316 6.132 0.084 1.299 -0.1729 -1.4496 2.5776 + 149TIP3 H219317 6.153 0.195 1.400 -0.5757 1.3886 -0.2876 + 150TIP3 OH219318 2.806 4.759 0.949 -0.4345 0.1806 -0.5592 + 150TIP3 H119319 2.793 4.678 0.899 -1.1997 1.0116 -1.7694 + 150TIP3 H219320 2.722 4.805 0.940 -0.5658 0.3963 1.4648 + 151TIP3 OH219321 4.260 4.169 9.656 0.3039 0.6950 -0.1761 + 151TIP3 H119322 4.275 4.076 9.668 -0.1764 0.6596 0.1641 + 151TIP3 H219323 4.345 4.204 9.628 1.1532 0.5848 2.0885 + 152TIP3 OH219324 5.146 5.520 7.114 -0.5794 -0.8420 -0.0197 + 152TIP3 H119325 5.203 5.572 7.058 0.3354 0.5345 2.0757 + 152TIP3 H219326 5.059 5.558 7.101 0.0655 1.3394 1.4609 + 153TIP3 OH219327 0.926 3.985 0.333 -0.0815 0.8345 -0.3901 + 153TIP3 H119328 1.012 4.015 0.306 1.2809 -2.4588 -0.1772 + 153TIP3 H219329 0.874 3.983 0.253 1.5294 -1.4641 -1.4677 + 154TIP3 OH219330 4.072 6.216 2.146 -0.5036 0.1270 -0.2382 + 154TIP3 H119331 4.165 6.210 2.124 -0.7388 -0.8518 -1.0195 + 154TIP3 H219332 4.070 6.262 2.230 0.8226 -1.4080 0.6810 + 155TIP3 OH219333 5.626 1.867 1.307 -0.0555 0.5269 0.0381 + 155TIP3 H119334 5.586 1.789 1.345 -3.0388 1.8319 -0.1422 + 155TIP3 H219335 5.721 1.854 1.318 -0.5279 -2.2105 1.6723 + 156TIP3 OH219336 5.449 6.652 8.267 0.1835 -1.0002 0.1467 + 156TIP3 H119337 5.419 6.565 8.241 -1.4026 -0.4759 0.1325 + 156TIP3 H219338 5.456 6.647 8.363 1.6477 -1.5971 0.0265 + 157TIP3 OH219339 4.637 2.538 1.374 0.1310 0.1457 0.0531 + 157TIP3 H119340 4.717 2.585 1.349 -0.2674 2.1058 2.0351 + 157TIP3 H219341 4.643 2.531 1.470 -0.4409 -2.8913 -0.0549 + 158TIP3 OH219342 2.260 5.023 8.668 -0.1734 -0.2314 0.4460 + 158TIP3 H119343 2.348 5.035 8.631 0.2155 -0.7016 1.1763 + 158TIP3 H219344 2.209 4.984 8.598 0.8169 -2.0502 0.6842 + 159TIP3 OH219345 6.089 3.736 9.557 0.8105 0.2721 -0.3486 + 159TIP3 H119346 6.021 3.759 9.493 0.3499 -2.1007 -0.8007 + 159TIP3 H219347 6.041 3.700 9.631 1.5011 0.1826 0.0588 + 160TIP3 OH219348 4.009 2.903 9.406 0.2488 -0.9284 0.7634 + 160TIP3 H119349 3.958 2.926 9.329 1.2966 -2.1788 -0.3442 + 160TIP3 H219350 3.957 2.834 9.449 0.4743 -1.4564 0.2104 + 161TIP3 OH219351 2.666 1.758 1.607 -0.3839 0.1998 0.0676 + 161TIP3 H119352 2.626 1.677 1.574 3.7426 -1.8743 -0.5543 + 161TIP3 H219353 2.697 1.735 1.695 1.2194 0.8947 -0.2765 + 162TIP3 OH219354 4.733 0.885 0.272 -0.5984 0.2870 0.2563 + 162TIP3 H119355 4.757 0.860 0.361 0.5889 -0.7928 -0.3330 + 162TIP3 H219356 4.643 0.916 0.279 0.3026 2.8237 2.2840 + 163TIP3 OH219357 2.854 6.075 7.118 -0.4904 0.7199 -0.3028 + 163TIP3 H119358 2.850 6.007 7.050 0.8279 1.5579 -1.2546 + 163TIP3 H219359 2.870 6.156 7.070 2.6619 1.0633 1.0902 + 164TIP3 OH219360 0.964 1.041 0.563 -1.1704 0.0327 0.2201 + 164TIP3 H119361 0.924 1.124 0.590 2.4111 2.5325 -1.4147 + 164TIP3 H219362 0.929 1.025 0.475 -0.7732 0.5842 -0.0355 + 165TIP3 OH219363 6.594 5.729 0.970 0.2156 0.6641 0.0893 + 165TIP3 H119364 6.584 5.795 1.039 1.5032 -0.5007 1.4522 + 165TIP3 H219365 6.672 5.757 0.921 -1.0360 1.8198 -1.3532 + 166TIP3 OH219366 5.776 6.382 1.645 -0.1807 -0.0949 0.8012 + 166TIP3 H119367 5.792 6.305 1.700 -2.0943 -1.1501 -0.0249 + 166TIP3 H219368 5.823 6.453 1.689 2.5680 -1.9006 1.0136 + 167TIP3 OH219369 3.024 6.179 9.681 0.2335 -0.1177 -0.6552 + 167TIP3 H119370 3.106 6.129 9.674 -1.1758 -2.3072 -3.0773 + 167TIP3 H219371 2.956 6.113 9.693 -1.3183 1.5775 0.3588 + 168TIP3 OH219372 5.196 2.289 7.424 -0.3636 -0.3087 -0.1965 + 168TIP3 H119373 5.246 2.208 7.414 0.6441 0.4972 -2.2459 + 168TIP3 H219374 5.110 2.261 7.456 0.6884 -1.9220 1.3743 + 169TIP3 OH219375 4.256 5.559 0.837 0.3350 0.5090 0.4665 + 169TIP3 H119376 4.323 5.620 0.867 -1.8284 2.6764 1.2587 + 169TIP3 H219377 4.269 5.480 0.890 -1.1035 2.8956 4.8402 + 170TIP3 OH219378 3.574 4.699 9.051 -0.0596 0.4963 0.0618 + 170TIP3 H119379 3.620 4.757 8.991 -0.4277 0.6744 -0.0492 + 170TIP3 H219380 3.634 4.689 9.126 0.5519 0.0035 -0.4720 + 171TIP3 OH219381 3.376 1.960 2.816 -0.2023 0.1397 -0.5597 + 171TIP3 H119382 3.315 2.031 2.799 0.1698 0.9059 1.0756 + 171TIP3 H219383 3.321 1.888 2.847 -0.2945 1.2438 2.1878 + 172TIP3 OH219384 1.516 0.016 0.547 -0.0353 0.5654 -0.2565 + 172TIP3 H119385 1.564 0.064 0.480 -1.0405 0.8465 -0.7864 + 172TIP3 H219386 1.440 0.070 0.566 0.1669 0.4250 1.0297 + 173TIP3 OH219387 5.831 3.797 2.763 -0.0725 -0.3250 0.4508 + 173TIP3 H119388 5.899 3.732 2.749 -0.4926 -0.4599 -1.0930 + 173TIP3 H219389 5.849 3.865 2.698 -0.8550 0.0855 0.6541 + 174TIP3 OH219390 3.291 6.076 1.696 0.5380 0.3159 -0.4547 + 174TIP3 H119391 3.253 5.989 1.709 1.6673 0.0710 1.6119 + 174TIP3 H219392 3.357 6.064 1.628 0.6160 -0.4212 -0.2567 + 175TIP3 OH219393 3.514 1.154 7.887 0.1373 -0.9135 -0.5484 + 175TIP3 H119394 3.430 1.192 7.864 0.0811 -2.0569 -2.5435 + 175TIP3 H219395 3.501 1.115 7.973 -0.3411 1.7453 0.6873 + 176TIP3 OH219396 2.754 4.147 1.185 -0.3092 -0.0582 0.4095 + 176TIP3 H119397 2.833 4.182 1.228 -0.1779 0.0014 0.1221 + 176TIP3 H219398 2.726 4.076 1.242 1.2367 -1.5711 -0.5985 + 177TIP3 OH219399 1.396 3.719 7.776 0.5434 -0.1888 0.5625 + 177TIP3 H119400 1.431 3.637 7.741 1.5036 0.2654 0.4394 + 177TIP3 H219401 1.426 3.786 7.715 -0.7353 0.2049 0.3368 + 178TIP3 OH219402 3.368 4.364 6.733 -0.6414 0.4692 -0.0277 + 178TIP3 H119403 3.308 4.404 6.797 -0.3287 1.6094 -0.4123 + 178TIP3 H219404 3.390 4.436 6.673 0.2359 -0.2094 -0.5460 + 179TIP3 OH219405 1.429 0.104 8.714 0.0611 0.9451 -0.0700 + 179TIP3 H119406 1.466 0.085 8.800 -0.3629 -0.4841 -0.1716 + 179TIP3 H219407 1.334 0.105 8.729 0.0016 1.0435 -0.4514 + 180TIP3 OH219408 3.163 6.100 0.517 -0.0428 -0.4002 -0.3159 + 180TIP3 H119409 3.111 6.074 0.593 0.5594 1.4246 0.7757 + 180TIP3 H219410 3.098 6.129 0.453 -0.4862 -0.3576 0.1405 + 181TIP3 OH219411 5.263 3.993 7.290 0.0075 0.2489 0.2611 + 181TIP3 H119412 5.258 4.087 7.309 1.1623 0.5625 -0.8117 + 181TIP3 H219413 5.341 3.964 7.337 -1.4404 -0.6690 2.2704 + 182TIP3 OH219414 4.009 2.214 9.714 0.1768 -0.4562 -0.1849 + 182TIP3 H119415 3.961 2.296 9.716 -0.5761 -0.8752 -0.7175 + 182TIP3 H219416 4.101 2.239 9.726 0.0346 0.5239 -1.0891 + 183TIP3 OH219417 2.177 5.778 1.277 0.2947 -0.4323 0.1590 + 183TIP3 H119418 2.154 5.824 1.357 -0.1591 -0.0880 -0.1600 + 183TIP3 H219419 2.194 5.847 1.213 2.0890 -0.6752 0.3277 + 184TIP3 OH219420 5.150 1.782 3.166 -0.5513 -0.0351 -0.1398 + 184TIP3 H119421 5.149 1.688 3.179 -0.8863 0.0194 0.2588 + 184TIP3 H219422 5.241 1.808 3.180 -0.4935 -0.2768 -0.0714 + 185TIP3 OH219423 1.361 4.297 8.779 -0.1158 -0.3469 -0.6665 + 185TIP3 H119424 1.410 4.340 8.709 -1.5413 -1.0947 -2.1951 + 185TIP3 H219425 1.420 4.299 8.854 0.9319 1.7356 -1.4690 + 186TIP3 OH219426 5.831 3.919 9.782 -0.2273 -0.9653 0.5386 + 186TIP3 H119427 5.791 3.850 9.729 0.3762 -0.9373 0.0265 + 186TIP3 H219428 5.809 3.896 9.872 -1.2941 -0.9918 0.2773 + 187TIP3 OH219429 1.946 3.415 7.494 0.0113 0.0790 0.2009 + 187TIP3 H119430 1.972 3.441 7.583 1.0304 1.6342 -0.5122 + 187TIP3 H219431 2.023 3.432 7.441 -0.5553 -0.9381 -0.9842 + 188TIP3 OH219432 2.877 1.638 8.378 0.2879 0.0779 -0.3884 + 188TIP3 H119433 2.799 1.664 8.426 -1.5722 -3.1429 -1.3076 + 188TIP3 H219434 2.860 1.663 8.287 -0.9568 -2.7224 -1.0471 + 189TIP3 OH219435 5.965 4.819 9.158 0.2057 0.0909 0.1003 + 189TIP3 H119436 6.005 4.876 9.092 2.1287 -0.7849 0.4504 + 189TIP3 H219437 5.986 4.730 9.130 -1.7461 -0.4562 0.1970 + 190TIP3 OH219438 3.521 5.014 0.630 0.0923 0.3417 0.2973 + 190TIP3 H119439 3.515 5.080 0.698 0.0060 0.1322 0.4948 + 190TIP3 H219440 3.434 4.976 0.625 -0.1885 1.0798 -0.6745 + 191TIP3 OH219441 1.234 1.433 9.513 0.3761 0.9751 -0.3934 + 191TIP3 H119442 1.250 1.527 9.499 -1.3914 1.3524 -0.2139 + 191TIP3 H219443 1.310 1.389 9.476 1.7502 2.5167 0.4530 + 192TIP3 OH219444 3.581 0.149 0.214 -0.0888 0.0245 0.5252 + 192TIP3 H119445 3.524 0.178 0.143 -1.5142 -0.3326 1.4709 + 192TIP3 H219446 3.648 0.217 0.221 -0.4485 0.5150 -0.5486 + 193TIP3 OH219447 1.642 4.267 7.558 -0.2443 -0.2793 -0.2408 + 193TIP3 H119448 1.589 4.187 7.553 -1.0865 0.3385 -3.1210 + 193TIP3 H219449 1.581 4.334 7.588 0.8989 -0.9011 4.0498 + 194TIP3 OH219450 2.839 5.434 0.982 -0.4891 -0.0128 -0.7243 + 194TIP3 H119451 2.810 5.525 0.967 -1.2570 -0.2033 -0.4463 + 194TIP3 H219452 2.924 5.429 0.940 0.0247 1.1328 0.1122 + 195TIP3 OH219453 1.125 1.443 8.879 -0.3088 0.1732 -0.6177 + 195TIP3 H119454 1.150 1.473 8.791 1.3093 0.5906 -0.0441 + 195TIP3 H219455 1.203 1.456 8.932 -1.6031 0.9856 1.1756 + 196TIP3 OH219456 4.194 5.044 1.259 0.3729 -0.2170 0.6175 + 196TIP3 H119457 4.247 4.967 1.279 -0.0214 -0.9325 -0.8817 + 196TIP3 H219458 4.115 5.008 1.219 0.5177 0.9758 -0.8241 + 197TIP3 OH219459 2.796 1.795 9.151 -0.2431 0.6513 -0.0750 + 197TIP3 H119460 2.814 1.786 9.245 -1.3099 -1.9740 -0.0195 + 197TIP3 H219461 2.843 1.722 9.111 -0.0323 1.5760 -1.5634 + 198TIP3 OH219462 0.972 1.777 1.346 -0.2930 0.1391 -0.1308 + 198TIP3 H119463 1.067 1.786 1.338 -0.3603 0.6283 -0.4192 + 198TIP3 H219464 0.960 1.708 1.411 0.2652 -0.3447 -0.5189 + 199TIP3 OH219465 3.712 0.809 0.836 -0.0482 0.1492 -0.1696 + 199TIP3 H119466 3.776 0.871 0.872 0.6520 -1.4647 1.5172 + 199TIP3 H219467 3.764 0.731 0.815 -1.3210 -0.8980 0.4472 + 200TIP3 OH219468 1.429 0.239 2.391 0.2182 -0.1192 0.4282 + 200TIP3 H119469 1.369 0.164 2.390 -1.0036 0.8352 0.5674 + 200TIP3 H219470 1.492 0.218 2.459 0.9774 -1.8275 -0.7297 + 201TIP3 OH219471 1.722 3.419 1.643 0.1678 0.2700 -0.1834 + 201TIP3 H119472 1.773 3.399 1.721 -1.9797 0.6758 1.4097 + 201TIP3 H219473 1.668 3.341 1.628 0.8944 0.0020 -1.5895 + 202TIP3 OH219474 4.671 0.652 1.049 0.5597 -0.0323 0.3465 + 202TIP3 H119475 4.587 0.671 1.091 0.1713 -0.2628 -0.2953 + 202TIP3 H219476 4.719 0.600 1.113 0.3566 0.4106 0.8622 + 203TIP3 OH219477 1.659 3.030 1.876 0.1063 -0.5089 -0.5721 + 203TIP3 H119478 1.707 3.039 1.794 0.7974 0.6047 -0.0725 + 203TIP3 H219479 1.666 3.116 1.918 -0.2912 -1.0278 0.6169 + 204TIP3 OH219480 0.408 5.282 8.227 0.1255 -0.6325 0.7450 + 204TIP3 H119481 0.409 5.345 8.155 1.0468 -0.6260 0.7551 + 204TIP3 H219482 0.354 5.323 8.294 1.6600 0.6899 1.2156 + 205TIP3 OH219483 3.879 4.644 0.135 -0.2395 0.6256 -0.1057 + 205TIP3 H119484 3.812 4.640 0.068 -1.4053 0.8741 1.0071 + 205TIP3 H219485 3.959 4.615 0.091 -1.7157 -3.2948 -0.6507 + 206TIP3 OH219486 2.110 2.502 1.338 0.1713 -0.8839 0.8436 + 206TIP3 H119487 2.148 2.415 1.348 -1.5228 -2.5101 -4.0780 + 206TIP3 H219488 2.042 2.491 1.272 0.9119 4.4484 -1.2808 + 207TIP3 OH219489 4.637 2.028 2.197 -0.1064 -0.1988 -0.3053 + 207TIP3 H119490 4.561 2.080 2.224 -0.7667 -1.0343 -0.4891 + 207TIP3 H219491 4.645 1.961 2.264 0.8686 0.2474 0.0416 + 208TIP3 OH219492 4.544 0.417 2.113 -0.2854 -0.2891 0.0437 + 208TIP3 H119493 4.525 0.507 2.085 0.9367 -0.1017 -0.2009 + 208TIP3 H219494 4.524 0.364 2.037 0.9538 -0.0014 -0.5015 + 209TIP3 OH219495 4.765 2.419 8.816 0.0576 -0.2900 0.0979 + 209TIP3 H119496 4.815 2.456 8.889 -1.2502 0.3146 0.7308 + 209TIP3 H219497 4.680 2.462 8.821 0.3441 0.7738 -2.6429 + 210TIP3 OH219498 0.654 2.543 7.456 0.0222 0.5256 -0.3299 + 210TIP3 H119499 0.739 2.582 7.473 1.2244 -1.3603 -1.6484 + 210TIP3 H219500 0.618 2.525 7.543 1.0721 1.1190 0.2446 + 211TIP3 OH219501 4.297 2.100 1.833 0.0402 -0.2757 0.1893 + 211TIP3 H119502 4.361 2.046 1.881 -1.7517 -3.5270 -0.7885 + 211TIP3 H219503 4.345 2.134 1.758 0.9348 -1.6820 0.1001 + 212TIP3 OH219504 0.659 3.345 8.587 -0.0825 0.2790 0.1503 + 212TIP3 H119505 0.636 3.372 8.498 -2.3642 1.2963 0.9678 + 212TIP3 H219506 0.754 3.336 8.586 -0.0423 0.3011 -2.3583 + 213TIP3 OH219507 3.241 3.625 1.876 -0.0270 0.1312 -0.3238 + 213TIP3 H119508 3.234 3.559 1.945 1.1029 -0.5914 -0.8784 + 213TIP3 H219509 3.183 3.696 1.905 -1.6553 -1.2840 0.0566 + 214TIP3 OH219510 6.017 5.569 9.884 -0.3622 0.2431 0.4916 + 214TIP3 H119511 6.041 5.486 9.842 -1.5642 -0.6051 1.4400 + 214TIP3 H219512 6.053 5.563 9.972 -0.9066 0.5178 0.7347 + 215TIP3 OH219513 1.876 2.317 1.243 0.1911 -1.1035 -0.2147 + 215TIP3 H119514 1.883 2.222 1.248 -0.3028 -1.1601 -0.5664 + 215TIP3 H219515 1.799 2.338 1.296 1.4999 -0.6988 1.6519 + 216TIP3 OH219516 0.783 2.251 2.303 -0.2126 0.3922 -0.3124 + 216TIP3 H119517 0.701 2.239 2.351 1.0755 -0.9690 1.6998 + 216TIP3 H219518 0.808 2.341 2.320 -1.1137 0.7343 -0.7137 + 217TIP3 OH219519 1.903 0.425 8.078 0.0905 -0.0708 -0.2428 + 217TIP3 H119520 1.962 0.418 8.003 1.9604 1.3143 1.0263 + 217TIP3 H219521 1.945 0.374 8.147 -0.2562 0.8043 0.6361 + 218TIP3 OH219522 2.106 5.669 8.491 0.1580 -0.1147 0.4172 + 218TIP3 H119523 2.189 5.649 8.448 0.7276 -0.0683 1.4622 + 218TIP3 H219524 2.090 5.761 8.471 1.5145 0.5159 2.0429 + 219TIP3 OH219525 5.580 3.366 1.404 -0.1594 0.0046 0.4160 + 219TIP3 H119526 5.521 3.438 1.428 -1.7465 -1.5369 1.3499 + 219TIP3 H219527 5.665 3.409 1.392 -0.8515 1.9246 1.7448 + 220TIP3 OH219528 5.609 3.691 7.942 0.2252 0.6349 0.5378 + 220TIP3 H119529 5.528 3.674 7.990 1.1465 0.3859 2.0781 + 220TIP3 H219530 5.586 3.758 7.878 -1.2195 0.4693 0.8525 + 221TIP3 OH219531 3.834 2.104 9.261 -0.1571 -0.4636 0.0546 + 221TIP3 H119532 3.873 2.183 9.297 -2.7780 0.1714 1.8257 + 221TIP3 H219533 3.836 2.041 9.333 0.2016 -1.3718 -0.7339 + 222TIP3 OH219534 5.943 4.056 9.401 0.5404 0.0603 -0.2141 + 222TIP3 H119535 5.906 4.144 9.405 -0.4340 -0.3091 -0.6919 + 222TIP3 H219536 6.033 4.069 9.371 0.7553 0.9672 0.7766 + 223TIP3 OH219537 4.106 4.522 2.896 -0.0388 -0.6774 0.0462 + 223TIP3 H119538 4.056 4.485 2.823 -1.6188 1.1294 0.1224 + 223TIP3 H219539 4.058 4.494 2.974 -0.4092 0.2562 0.1702 + 224TIP3 OH219540 0.748 1.463 1.146 0.3306 -0.1072 0.1048 + 224TIP3 H119541 0.728 1.557 1.154 0.4790 0.1132 -1.6903 + 224TIP3 H219542 0.817 1.459 1.079 -1.0880 -1.6206 -1.3742 + 225TIP3 OH219543 5.193 4.877 9.705 0.4702 0.7139 -0.7781 + 225TIP3 H119544 5.201 4.900 9.798 1.8999 -1.5264 -0.2611 + 225TIP3 H219545 5.123 4.812 9.702 -1.7515 2.9744 -1.8245 + 226TIP3 OH219546 5.039 4.330 8.263 0.3835 0.7828 0.1078 + 226TIP3 H119547 5.089 4.304 8.340 -0.4964 -1.6608 -0.0379 + 226TIP3 H219548 4.958 4.278 8.268 0.0431 0.9827 -2.1503 + 227TIP3 OH219549 3.193 4.339 7.079 -0.5380 0.6186 -0.4243 + 227TIP3 H119550 3.160 4.304 6.997 -0.9813 -0.4091 0.1702 + 227TIP3 H219551 3.125 4.399 7.109 0.0286 1.6920 -1.2325 + 228TIP3 OH219552 4.100 6.228 8.086 0.1069 0.1500 -0.1509 + 228TIP3 H119553 4.111 6.133 8.095 -0.4392 0.1530 0.6107 + 228TIP3 H219554 4.016 6.247 8.128 -1.0817 0.6120 -2.5750 + 229TIP3 OH219555 2.220 4.073 0.225 -0.3578 0.0440 0.0792 + 229TIP3 H119556 2.202 4.127 0.301 -0.8607 -1.6157 1.2035 + 229TIP3 H219557 2.245 3.988 0.262 -0.2776 -0.7077 -1.6071 + 230TIP3 OH219558 4.191 5.329 1.955 -0.1320 -0.3060 -0.4361 + 230TIP3 H119559 4.182 5.260 1.888 0.4392 0.0931 -0.9361 + 230TIP3 H219560 4.200 5.409 1.904 -1.7838 0.2873 0.1452 + 231TIP3 OH219561 2.506 1.808 0.732 0.3783 -0.3588 -0.1865 + 231TIP3 H119562 2.460 1.890 0.752 1.2805 0.2179 -0.4131 + 231TIP3 H219563 2.439 1.740 0.741 -0.8766 0.5844 -1.9009 + 232TIP3 OH219564 4.308 3.006 1.568 -0.1468 0.0181 -0.2336 + 232TIP3 H119565 4.338 2.947 1.637 -0.0641 0.5893 0.2374 + 232TIP3 H219566 4.216 2.985 1.556 0.0464 -0.6609 -0.5511 + 233TIP3 OH219567 2.595 6.365 1.928 -0.2821 -0.0264 -0.1579 + 233TIP3 H119568 2.622 6.363 2.020 0.2741 -0.3205 -0.3240 + 233TIP3 H219569 2.651 6.433 1.889 -1.5518 1.1830 0.0320 + 234TIP3 OH219570 5.225 3.841 7.929 0.3438 -0.2509 0.8839 + 234TIP3 H119571 5.313 3.841 7.891 0.5425 0.6174 1.3155 + 234TIP3 H219572 5.166 3.833 7.853 0.7906 -1.5837 0.6499 + 235TIP3 OH219573 3.464 5.585 7.178 0.1031 -0.1769 -0.2126 + 235TIP3 H119574 3.522 5.611 7.106 0.6367 -0.4678 0.1074 + 235TIP3 H219575 3.455 5.490 7.169 0.6271 -0.2999 0.4253 + 236TIP3 OH219576 2.883 5.755 1.993 -0.0827 0.1931 -0.4265 + 236TIP3 H119577 2.840 5.808 1.926 -0.2710 1.4152 0.6055 + 236TIP3 H219578 2.814 5.740 2.058 0.0787 -1.0190 -0.5168 + 237TIP3 OH219579 3.026 2.477 7.983 0.1804 0.0917 0.1514 + 237TIP3 H119580 3.052 2.546 7.921 1.0104 -1.2631 -1.0641 + 237TIP3 H219581 3.106 2.454 8.029 0.1752 -0.8365 -0.2732 + 238TIP3 OH219582 2.775 4.206 8.945 0.0656 -0.0164 -0.2815 + 238TIP3 H119583 2.692 4.232 8.906 -0.3973 -2.5246 -1.1482 + 238TIP3 H219584 2.781 4.257 9.025 -2.7820 -0.4263 0.2961 + 239TIP3 OH219585 6.308 4.890 8.824 0.0486 -0.1343 0.0359 + 239TIP3 H119586 6.383 4.917 8.772 -0.9134 -0.1511 -1.4201 + 239TIP3 H219587 6.314 4.795 8.827 0.8805 -0.0682 1.2074 + 240TIP3 OH219588 2.003 1.738 9.546 -0.2113 -0.1285 0.1825 + 240TIP3 H119589 1.973 1.807 9.486 -0.3544 -0.0098 0.3875 + 240TIP3 H219590 2.097 1.752 9.554 -0.3893 0.6817 1.0170 + 241TIP3 OH219591 5.783 4.632 2.451 0.7263 -0.3432 -0.6905 + 241TIP3 H119592 5.700 4.644 2.495 0.9762 0.4400 -0.4292 + 241TIP3 H219593 5.838 4.704 2.481 1.8567 -1.4274 -0.0342 + 242TIP3 OH219594 6.273 5.779 9.739 -0.0305 0.4160 0.0027 + 242TIP3 H119595 6.290 5.872 9.755 -3.5727 1.0663 0.6513 + 242TIP3 H219596 6.219 5.751 9.812 1.5044 -2.4505 0.1972 + 243TIP3 OH219597 2.654 3.327 0.612 -0.3099 -0.5136 -0.1631 + 243TIP3 H119598 2.616 3.375 0.538 0.6868 -0.0268 -0.3835 + 243TIP3 H219599 2.609 3.242 0.611 -0.5669 -0.3814 -1.1082 + 244TIP3 OH219600 4.431 6.429 1.510 0.1022 0.4865 0.0964 + 244TIP3 H119601 4.405 6.450 1.420 -0.7756 2.8945 0.8227 + 244TIP3 H219602 4.514 6.383 1.501 0.4076 1.3449 -1.9390 + 245TIP3 OH219603 1.569 1.379 0.342 0.3674 0.0715 0.2464 + 245TIP3 H119604 1.490 1.431 0.356 0.0406 -0.7204 1.5595 + 245TIP3 H219605 1.630 1.439 0.298 -0.8221 0.7990 -0.4579 + 246TIP3 OH219606 6.546 2.213 1.361 -0.1969 0.6237 -0.1337 + 246TIP3 H119607 6.456 2.223 1.330 -0.4430 -0.4957 0.1744 + 246TIP3 H219608 6.591 2.291 1.329 -0.0231 -1.0873 -4.7629 + 247TIP3 OH219609 5.960 5.936 1.154 -0.1143 -0.1679 -0.3303 + 247TIP3 H119610 5.982 5.855 1.201 -0.3931 -0.2195 -0.2908 + 247TIP3 H219611 5.961 5.911 1.062 2.2521 0.3380 -0.5049 + 248TIP3 OH219612 1.732 0.002 1.657 0.4159 -0.6076 0.1160 + 248TIP3 H119613 1.731 0.013 1.752 -0.9634 -2.6691 0.4176 + 248TIP3 H219614 1.654 -0.050 1.638 0.0845 0.5889 -2.2877 + 249TIP3 OH219615 6.059 0.307 8.961 -0.4932 0.1323 -0.1096 + 249TIP3 H119616 6.083 0.389 8.918 0.9554 0.0322 0.4379 + 249TIP3 H219617 6.117 0.242 8.922 1.3039 0.1458 2.3141 + 250TIP3 OH219618 3.602 4.801 9.506 -0.1381 -0.3661 0.4305 + 250TIP3 H119619 3.639 4.762 9.427 -0.6999 2.1069 -1.1542 + 250TIP3 H219620 3.553 4.730 9.547 2.4983 -2.4998 0.1767 + 251TIP3 OH219621 5.454 4.391 2.420 0.6673 0.0995 -0.4116 + 251TIP3 H119622 5.439 4.461 2.484 1.3396 0.0018 -0.1364 + 251TIP3 H219623 5.547 4.370 2.430 0.7308 -0.0465 -1.3001 + 252TIP3 OH219624 3.350 4.947 7.510 0.5332 0.3738 0.5614 + 252TIP3 H119625 3.417 4.967 7.445 0.5322 0.0134 0.4519 + 252TIP3 H219626 3.363 5.014 7.578 0.7387 0.5543 0.3460 + 253TIP3 OH219627 4.960 0.175 1.133 -0.1110 -0.2476 -0.3491 + 253TIP3 H119628 4.913 0.196 1.053 -0.7302 1.0810 0.3292 + 253TIP3 H219629 5.035 0.234 1.133 -0.4522 0.1990 0.3388 + 254TIP3 OH219630 0.893 3.219 8.436 -0.2040 -0.0686 -0.4652 + 254TIP3 H119631 0.824 3.200 8.372 0.8818 -1.5349 -1.2684 + 254TIP3 H219632 0.910 3.135 8.478 0.9432 0.3121 -0.1387 + 255TIP3 OH219633 4.217 3.787 7.967 -0.1245 0.0523 0.1215 + 255TIP3 H119634 4.225 3.692 7.980 -0.4383 0.1351 1.0177 + 255TIP3 H219635 4.223 3.823 8.056 1.1046 0.9626 -0.3113 + 256TIP3 OH219636 5.080 3.727 1.751 -0.3621 0.6186 0.1258 + 256TIP3 H119637 5.071 3.716 1.657 -0.7297 -2.2176 0.4050 + 256TIP3 H219638 4.998 3.769 1.779 -1.0570 -0.2220 -0.6056 + 257TIP3 OH219639 4.983 5.351 6.758 0.3798 0.1312 -0.3354 + 257TIP3 H119640 5.033 5.432 6.748 -0.8309 0.9865 0.2845 + 257TIP3 H219641 4.895 5.373 6.730 -0.1815 -0.7316 0.6714 + 258TIP3 OH219642 4.549 3.251 1.283 0.4731 -0.3851 -0.7264 + 258TIP3 H119643 4.632 3.297 1.272 0.1722 0.6231 0.9523 + 258TIP3 H219644 4.483 3.317 1.265 0.0333 -0.6793 -0.2062 + 259TIP3 OH219645 4.698 3.524 2.364 0.2944 0.2991 -0.1159 + 259TIP3 H119646 4.629 3.513 2.429 -0.1671 2.9090 -0.0654 + 259TIP3 H219647 4.673 3.465 2.293 -1.2806 0.2278 0.4548 + 260TIP3 OH219648 4.889 0.901 9.058 0.7055 -0.4611 0.7219 + 260TIP3 H119649 4.921 0.828 9.005 1.1771 -0.2814 0.7445 + 260TIP3 H219650 4.819 0.940 9.006 1.3208 -0.1433 0.1137 + 261TIP3 OH219651 6.678 1.767 8.381 -0.8754 -0.5742 -0.6831 + 261TIP3 H119652 6.643 1.718 8.306 -0.4819 -0.9172 -0.6428 + 261TIP3 H219653 6.685 1.857 8.349 -0.4070 -0.7753 -1.1702 + 262TIP3 OH219654 6.464 6.606 1.995 -0.6778 0.2832 -0.0253 + 262TIP3 H119655 6.482 6.622 2.087 -0.1737 0.3713 -0.1350 + 262TIP3 H219656 6.502 6.681 1.949 0.1293 -0.3343 -0.3967 + 263TIP3 OH219657 3.640 3.407 1.826 -0.4836 0.2625 -0.3109 + 263TIP3 H119658 3.674 3.326 1.864 2.4667 0.6672 -1.7857 + 263TIP3 H219659 3.559 3.381 1.782 0.3852 -1.9115 -0.7500 + 264TIP3 OH219660 5.190 2.338 9.745 0.5254 -0.2421 -0.3258 + 264TIP3 H119661 5.229 2.368 9.663 -0.4729 1.0571 -0.3539 + 264TIP3 H219662 5.102 2.308 9.720 -0.3681 1.5872 0.4529 + 265TIP3 OH219663 2.134 3.435 0.018 -0.1167 -0.0355 0.1337 + 265TIP3 H119664 2.057 3.480 -0.017 -1.4549 -1.2210 1.3486 + 265TIP3 H219665 2.184 3.408 -0.059 -1.2627 0.2244 -0.7291 + 266TIP3 OH219666 3.974 6.191 0.113 0.1560 0.8451 -0.7328 + 266TIP3 H119667 3.893 6.238 0.094 -1.3182 -0.9357 0.7727 + 266TIP3 H219668 3.959 6.102 0.081 0.3156 -0.2979 2.0615 + 267TIP3 OH219669 2.733 1.722 0.596 0.5788 -0.1246 0.3379 + 267TIP3 H119670 2.737 1.631 0.625 0.4894 -0.1951 0.1317 + 267TIP3 H219671 2.658 1.758 0.643 -0.1985 -0.5169 -0.5642 + 268TIP3 OH219672 1.761 3.134 0.598 0.1104 -0.3120 -0.4424 + 268TIP3 H119673 1.703 3.098 0.665 0.7126 0.9970 0.8281 + 268TIP3 H219674 1.715 3.212 0.566 0.7693 0.2731 -0.0056 + 269TIP3 OH219675 0.594 3.084 2.221 0.2479 -0.0400 -0.3777 + 269TIP3 H119676 0.686 3.071 2.196 0.6508 1.4753 0.1694 + 269TIP3 H219677 0.583 3.179 2.220 -1.1301 -0.1764 0.2277 + 270TIP3 OH219678 4.556 0.499 9.006 0.8448 -0.1215 0.1163 + 270TIP3 H119679 4.611 0.542 8.941 3.1204 -2.3633 0.3919 + 270TIP3 H219680 4.528 0.418 8.963 -1.4690 0.4931 0.3720 + 271TIP3 OH219681 1.323 5.952 1.419 -0.0552 0.2677 -0.3361 + 271TIP3 H119682 1.234 5.939 1.386 -0.2527 2.6747 -0.9016 + 271TIP3 H219683 1.337 6.046 1.413 1.2305 0.4328 3.1209 + 272TIP3 OH219684 6.541 5.496 2.436 -0.0478 -0.0141 -0.0809 + 272TIP3 H119685 6.500 5.579 2.460 0.0243 0.6398 -2.0135 + 272TIP3 H219686 6.471 5.431 2.445 -0.3101 0.3758 0.7538 + 273TIP3 OH219687 3.745 3.049 8.887 0.2879 -0.1077 -0.2162 + 273TIP3 H119688 3.688 3.101 8.945 -0.1005 -1.8766 1.0765 + 273TIP3 H219689 3.832 3.056 8.927 0.4550 0.4203 -0.6659 + 274TIP3 OH219690 4.385 3.974 1.701 0.2780 0.2863 0.0647 + 274TIP3 H119691 4.343 4.056 1.725 0.7926 0.4605 0.3785 + 274TIP3 H219692 4.341 3.947 1.620 0.9302 1.4988 -0.7222 + 275TIP3 OH219693 1.335 5.502 0.313 0.0129 0.1024 -0.3225 + 275TIP3 H119694 1.405 5.444 0.343 -1.1797 -2.3243 -1.8884 + 275TIP3 H219695 1.328 5.569 0.381 1.7845 -1.3334 1.3880 + 276TIP3 OH219696 6.309 3.805 1.624 -0.3172 -0.3152 0.1470 + 276TIP3 H119697 6.380 3.860 1.657 -0.3716 0.2442 -0.6422 + 276TIP3 H219698 6.247 3.801 1.697 0.1060 -0.0734 0.5283 + 277TIP3 OH219699 4.295 0.808 1.801 -0.3904 0.7218 -0.1374 + 277TIP3 H119700 4.308 0.831 1.893 -2.1998 1.5485 -0.0537 + 277TIP3 H219701 4.247 0.726 1.803 1.2555 -0.3019 -0.4065 + 278TIP3 OH219702 2.592 1.038 1.941 0.6888 -0.1713 -0.1036 + 278TIP3 H119703 2.634 1.070 2.021 -0.6982 0.5116 0.3901 + 278TIP3 H219704 2.500 1.063 1.951 0.0872 -1.8901 -0.9854 + 279TIP3 OH219705 2.967 4.775 8.169 0.1104 -0.2284 0.0888 + 279TIP3 H119706 3.051 4.777 8.123 0.1133 -0.1803 0.0960 + 279TIP3 H219707 2.990 4.774 8.262 0.0852 1.2148 0.1190 + 280TIP3 OH219708 5.946 0.359 0.135 0.3587 0.1694 -0.0828 + 280TIP3 H119709 5.887 0.345 0.061 0.2620 -0.4373 0.0997 + 280TIP3 H219710 5.921 0.291 0.198 2.5360 -1.4357 -0.7883 + 281TIP3 OH219711 2.825 5.582 1.705 0.1083 0.0927 -0.1263 + 281TIP3 H119712 2.893 5.516 1.716 0.8598 0.9261 0.3619 + 281TIP3 H219713 2.804 5.578 1.612 0.4388 -0.5410 -0.1840 + 282TIP3 OH219714 0.093 2.957 0.874 0.3268 -0.7767 0.0731 + 282TIP3 H119715 0.131 2.869 0.880 -1.9316 -1.9782 -1.6091 + 282TIP3 H219716 0.097 2.978 0.781 -1.5187 -0.2612 0.0700 + 283TIP3 OH219717 2.977 3.302 0.354 -0.0914 -0.2301 0.7071 + 283TIP3 H119718 2.899 3.304 0.300 0.0701 -1.0081 0.4309 + 283TIP3 H219719 2.973 3.218 0.400 0.9639 -0.6376 0.1040 + 284TIP3 OH219720 6.403 2.399 7.621 -0.1379 -0.1450 0.1919 + 284TIP3 H119721 6.354 2.320 7.644 -0.9471 0.4466 0.5586 + 284TIP3 H219722 6.335 2.463 7.601 0.5004 0.6366 0.5028 + 285TIP3 OH219723 1.299 3.584 2.685 -0.4115 -0.6921 -0.0710 + 285TIP3 H119724 1.252 3.655 2.727 -0.6727 0.3586 -2.0041 + 285TIP3 H219725 1.237 3.511 2.683 -1.3861 0.1179 -1.0150 + 286TIP3 OH219726 6.159 4.884 8.206 -0.1985 -0.0251 -0.8505 + 286TIP3 H119727 6.065 4.895 8.191 -0.0841 2.1871 -0.2021 + 286TIP3 H219728 6.200 4.915 8.126 0.0211 0.5668 -0.5123 + 287TIP3 OH219729 5.491 2.970 9.517 -0.1533 -0.4965 0.7911 + 287TIP3 H119730 5.433 3.040 9.489 0.5732 -0.4862 -0.7748 + 287TIP3 H219731 5.568 3.015 9.551 0.9818 -0.4745 -1.6514 + 288TIP3 OH219732 6.220 0.375 0.025 0.4925 -0.2490 0.0452 + 288TIP3 H119733 6.133 0.344 0.050 0.7185 -0.8030 0.1699 + 288TIP3 H219734 6.204 0.449 -0.033 -0.0971 -1.4837 -1.4311 + 289TIP3 OH219735 3.190 1.641 0.490 0.3697 -0.3709 0.5630 + 289TIP3 H119736 3.195 1.618 0.397 0.7379 0.6800 0.3155 + 289TIP3 H219737 3.143 1.567 0.530 -1.4580 0.0190 -0.7448 + 290TIP3 OH219738 4.458 3.186 6.757 -0.0134 -0.3778 -0.6035 + 290TIP3 H119739 4.522 3.234 6.809 0.0130 -0.1290 -0.8630 + 290TIP3 H219740 4.375 3.231 6.774 -0.4383 -1.6509 0.9780 + 291TIP3 OH219741 3.346 6.085 2.506 -0.0050 1.0114 0.5289 + 291TIP3 H119742 3.330 6.138 2.584 -1.1707 0.5324 0.6349 + 291TIP3 H219743 3.379 6.002 2.539 -2.2968 0.0829 0.7161 + 292TIP3 OH219744 5.352 6.216 8.785 0.0600 -0.2114 -0.1978 + 292TIP3 H119745 5.289 6.145 8.779 -1.6968 1.1273 1.3286 + 292TIP3 H219746 5.420 6.184 8.844 -1.6050 -0.0814 1.8980 + 293TIP3 OH219747 6.233 3.999 1.419 -0.4585 0.1276 -0.0091 + 293TIP3 H119748 6.242 3.941 1.495 -2.1333 -0.8076 -0.4700 + 293TIP3 H219749 6.139 4.010 1.408 -0.2268 1.0440 -1.3769 + 294TIP3 OH219750 5.879 0.099 2.171 0.2162 -0.2602 0.4250 + 294TIP3 H119751 5.858 0.086 2.264 -1.4110 0.0221 0.1274 + 294TIP3 H219752 5.900 0.011 2.139 0.9817 -0.3319 1.0859 + 295TIP3 OH219753 6.263 3.668 2.819 -1.1677 0.1677 -0.1808 + 295TIP3 H119754 6.172 3.641 2.810 -1.7219 1.6522 0.7986 + 295TIP3 H219755 6.264 3.730 2.892 0.7448 -0.3397 0.2967 + 296TIP3 OH219756 1.099 3.859 2.577 -0.0530 0.1245 -0.1778 + 296TIP3 H119757 1.149 3.830 2.654 -0.0195 0.3445 -0.1168 + 296TIP3 H219758 1.165 3.875 2.510 -0.2292 -2.6339 -1.1299 + 297TIP3 OH219759 6.117 2.875 8.700 0.8056 0.2419 -0.8596 + 297TIP3 H119760 6.102 2.968 8.716 -0.1974 -0.2965 1.9248 + 297TIP3 H219761 6.183 2.850 8.765 -0.6156 -1.4113 0.0285 + 298TIP3 OH219762 6.029 1.717 0.594 0.4577 -0.0821 0.8475 + 298TIP3 H119763 6.029 1.765 0.511 -1.9914 0.2227 0.9584 + 298TIP3 H219764 6.115 1.676 0.597 0.9120 0.5260 -1.4756 + 299TIP3 OH219765 0.713 4.244 0.379 -0.7108 0.0565 -0.3622 + 299TIP3 H119766 0.808 4.255 0.380 -0.6257 -0.2612 -1.8867 + 299TIP3 H219767 0.679 4.332 0.396 -0.1410 0.3112 -0.4933 + 300TIP3 OH219768 2.820 1.433 1.725 0.4133 0.8090 0.3926 + 300TIP3 H119769 2.750 1.378 1.691 -0.2237 1.1438 1.1357 + 300TIP3 H219770 2.807 1.434 1.820 2.3651 -0.3956 0.7243 + 301TIP3 OH219771 0.979 1.053 1.021 -0.1828 0.2350 -0.3675 + 301TIP3 H119772 1.064 1.091 1.042 -0.7301 0.9338 0.6685 + 301TIP3 H219773 0.975 0.972 1.072 0.2791 -0.3578 -1.2439 + 302TIP3 OH219774 1.111 4.754 8.131 0.1129 -0.4695 0.2030 + 302TIP3 H119775 1.200 4.786 8.143 0.0541 0.0064 -0.5747 + 302TIP3 H219776 1.082 4.793 8.049 -0.9715 -0.2732 0.6610 + 303TIP3 OH219777 5.592 0.241 1.881 0.2820 0.4585 0.3317 + 303TIP3 H119778 5.659 0.309 1.890 0.6736 0.3022 -1.0775 + 303TIP3 H219779 5.555 0.256 1.793 -2.1580 1.0697 1.3737 + 304TIP3 OH219780 4.501 4.829 0.140 0.0125 0.3383 0.4463 + 304TIP3 H119781 4.441 4.766 0.100 -0.1188 1.2041 -0.7968 + 304TIP3 H219782 4.476 4.913 0.101 0.6684 1.0448 1.5032 + 305TIP3 OH219783 4.220 4.614 9.559 -0.2916 -0.4082 0.0818 + 305TIP3 H119784 4.227 4.705 9.531 2.0306 -0.6879 -0.3995 + 305TIP3 H219785 4.138 4.611 9.609 -1.0510 1.6382 -0.9057 + 306TIP3 OH219786 0.924 1.079 7.908 -0.0727 -0.1999 0.6849 + 306TIP3 H119787 0.924 0.989 7.940 -0.0566 -0.4495 -0.0076 + 306TIP3 H219788 0.832 1.104 7.909 0.0441 0.3276 2.3551 + 307TIP3 OH219789 5.754 4.329 0.230 0.2213 0.1085 0.4543 + 307TIP3 H119790 5.713 4.337 0.144 1.2384 -3.1833 -0.4957 + 307TIP3 H219791 5.681 4.325 0.292 -0.6059 0.5707 -0.4668 + 308TIP3 OH219792 6.553 3.944 2.211 -0.1425 0.8509 -0.2866 + 308TIP3 H119793 6.604 3.864 2.203 -0.4623 0.5694 0.3579 + 308TIP3 H219794 6.575 3.978 2.298 -1.3864 0.4769 0.1990 + 309TIP3 OH219795 5.197 1.477 0.272 0.7575 -0.6941 -0.3700 + 309TIP3 H119796 5.285 1.504 0.247 0.6043 1.7153 1.3765 + 309TIP3 H219797 5.159 1.553 0.315 -2.6610 -1.2331 -2.0648 + 310TIP3 OH219798 1.356 4.180 7.702 0.0468 -0.1800 -0.2011 + 310TIP3 H119799 1.408 4.102 7.685 -1.9309 -1.4381 -0.8111 + 310TIP3 H219800 1.285 4.176 7.638 -0.4583 1.8010 0.1634 + 311TIP3 OH219801 3.346 2.595 0.564 -0.1997 0.4600 -0.5164 + 311TIP3 H119802 3.329 2.573 0.656 1.7999 -0.3206 -0.2801 + 311TIP3 H219803 3.405 2.526 0.534 -0.9003 0.6493 -2.4398 + 312TIP3 OH219804 2.380 1.159 7.810 0.3018 0.1197 0.5648 + 312TIP3 H119805 2.430 1.172 7.729 -1.0025 0.5736 -0.1882 + 312TIP3 H219806 2.356 1.067 7.808 -0.7258 0.3849 -0.1801 + 313TIP3 OH219807 1.259 0.759 8.486 0.1437 0.3830 0.2054 + 313TIP3 H119808 1.271 0.815 8.409 2.3430 -0.0426 0.1770 + 313TIP3 H219809 1.322 0.688 8.474 -1.5137 -1.3300 0.9806 + 314TIP3 OH219810 3.126 0.173 3.078 0.1215 -0.2332 0.9578 + 314TIP3 H119811 3.111 0.217 3.162 -0.4810 1.2644 0.1081 + 314TIP3 H219812 3.158 0.086 3.102 -0.1367 0.1177 2.7361 + 315TIP3 OH219813 1.650 1.483 3.034 -0.6492 0.2923 0.0382 + 315TIP3 H119814 1.710 1.503 3.107 -2.5084 2.8277 1.0437 + 315TIP3 H219815 1.563 1.489 3.073 -1.6809 0.8029 -2.1983 + 316TIP3 OH219816 2.201 4.645 9.995 0.2695 0.0749 0.1476 + 316TIP3 H119817 2.167 4.679 10.078 0.1597 1.4017 -0.4202 + 316TIP3 H219818 2.270 4.584 10.021 0.4074 0.6635 1.2216 + 317TIP3 OH219819 4.833 3.422 7.938 -0.0483 0.0422 -0.6852 + 317TIP3 H119820 4.822 3.333 7.906 -1.9280 -0.4827 1.2192 + 317TIP3 H219821 4.917 3.451 7.900 0.7882 -2.6223 -1.0682 + 318TIP3 OH219822 2.674 3.134 8.164 0.1158 0.4073 -0.1209 + 318TIP3 H119823 2.735 3.062 8.153 -1.6881 -1.1226 -0.5353 + 318TIP3 H219824 2.621 3.110 8.241 -0.9828 0.8981 -0.6935 + 319TIP3 OH219825 2.720 1.461 0.645 0.9624 0.1273 0.1700 + 319TIP3 H119826 2.663 1.439 0.719 0.7890 2.6377 0.9049 + 319TIP3 H219827 2.683 1.414 0.571 -0.1368 -0.8162 1.2784 + 320TIP3 OH219828 3.685 2.154 7.201 -0.1387 -0.0306 0.1212 + 320TIP3 H119829 3.652 2.070 7.232 0.0893 -0.6939 -1.3398 + 320TIP3 H219830 3.654 2.160 7.111 -2.7550 2.8454 1.0226 + 321TIP3 OH219831 1.724 0.561 9.033 0.1289 -0.1755 0.1643 + 321TIP3 H119832 1.771 0.631 9.077 -1.0621 -0.1400 1.4821 + 321TIP3 H219833 1.635 0.595 9.022 0.4670 -0.0096 -2.7884 + 322TIP3 OH219834 5.012 4.147 1.182 0.1442 0.1383 -0.0720 + 322TIP3 H119835 5.107 4.152 1.195 0.5133 -1.8385 -1.4620 + 322TIP3 H219836 4.993 4.220 1.122 0.9243 0.1100 -0.3759 + 323TIP3 OH219837 6.256 5.314 3.003 -0.0173 0.3989 0.0764 + 323TIP3 H119838 6.218 5.327 3.090 -0.2490 1.3635 -0.1569 + 323TIP3 H219839 6.277 5.403 2.972 -0.3247 0.1090 -1.0189 + 324TIP3 OH219840 6.648 0.668 1.221 0.1412 -0.2620 -0.2624 + 324TIP3 H119841 6.644 0.574 1.202 -1.1225 -0.0910 -0.9201 + 324TIP3 H219842 6.679 0.708 1.140 -1.9313 0.1292 -0.9166 + 325TIP3 OH219843 0.304 1.961 1.416 -0.8667 0.2727 -0.3111 + 325TIP3 H119844 0.246 1.932 1.486 -0.5355 2.0650 0.7746 + 325TIP3 H219845 0.248 1.969 1.339 -1.4550 -0.7149 0.0038 + 326TIP3 OH219846 3.906 6.656 2.220 -0.6076 0.3740 -0.6846 + 326TIP3 H119847 3.824 6.675 2.265 -0.0957 0.4746 0.2245 + 326TIP3 H219848 3.961 6.616 2.287 1.1117 2.9106 -0.4474 + 327TIP3 OH219849 4.414 4.606 1.200 0.1186 -0.7713 -0.0943 + 327TIP3 H119850 4.350 4.537 1.184 1.0348 -1.6011 -0.2677 + 327TIP3 H219851 4.498 4.561 1.202 0.8894 0.4954 -1.5307 + 328TIP3 OH219852 0.208 2.376 7.982 0.0710 0.0684 -0.0004 + 328TIP3 H119853 0.231 2.456 7.933 1.2068 0.3626 0.9535 + 328TIP3 H219854 0.201 2.308 7.915 0.5085 0.6794 -0.6862 + 329TIP3 OH219855 5.506 0.800 8.679 0.3296 -0.1377 0.6951 + 329TIP3 H119856 5.572 0.731 8.688 1.0482 0.2300 -1.2577 + 329TIP3 H219857 5.548 0.866 8.624 -0.6472 1.4802 1.8175 + 330TIP3 OH219858 5.818 4.278 8.648 -0.1221 0.1283 0.0537 + 330TIP3 H119859 5.773 4.202 8.685 1.4110 -0.6888 0.3420 + 330TIP3 H219860 5.780 4.289 8.561 -2.0997 0.5972 0.9358 + 331TIP3 OH219861 1.599 5.184 3.161 0.6640 0.1240 -0.1932 + 331TIP3 H119862 1.572 5.139 3.241 2.6728 1.4956 1.3410 + 331TIP3 H219863 1.630 5.115 3.104 0.3633 -0.7656 0.6936 + 332TIP3 OH219864 5.341 2.640 8.531 -0.2923 -0.4065 -0.3061 + 332TIP3 H119865 5.268 2.700 8.516 1.1602 1.1103 -1.8818 + 332TIP3 H219866 5.388 2.678 8.606 0.8586 0.7826 -1.5563 + 333TIP3 OH219867 5.649 6.637 7.749 -0.1476 -0.1552 0.2663 + 333TIP3 H119868 5.583 6.568 7.758 -1.0143 0.1888 -2.5741 + 333TIP3 H219869 5.689 6.621 7.664 -0.4833 2.8806 -0.5771 + 334TIP3 OH219870 6.496 1.041 9.792 0.1619 -0.3478 -0.0111 + 334TIP3 H119871 6.588 1.014 9.790 0.4257 0.1185 2.3600 + 334TIP3 H219872 6.448 0.961 9.775 1.0064 -1.2501 1.6150 + 335TIP3 OH219873 1.498 3.259 9.959 -0.5693 0.1211 0.1356 + 335TIP3 H119874 1.473 3.177 10.002 0.7011 0.0568 0.8206 + 335TIP3 H219875 1.541 3.232 9.878 0.7047 0.0235 0.8076 + 336TIP3 OH219876 1.879 2.434 7.742 -0.1037 -0.7203 -0.2097 + 336TIP3 H119877 1.971 2.422 7.718 -0.0592 -1.3301 0.2210 + 336TIP3 H219878 1.876 2.517 7.789 -0.2054 0.5362 -2.3341 + 337TIP3 OH219879 1.096 0.386 8.131 -0.0426 -0.3334 0.0018 + 337TIP3 H119880 1.118 0.471 8.169 -0.0612 0.2209 -1.1775 + 337TIP3 H219881 1.035 0.347 8.194 1.3146 -0.2612 1.4211 + 338TIP3 OH219882 6.561 1.278 1.546 -0.5759 0.1769 -0.1175 + 338TIP3 H119883 6.496 1.216 1.513 0.3352 -1.1286 0.4411 + 338TIP3 H219884 6.615 1.299 1.470 -1.9359 1.7349 -0.7292 + 339TIP3 OH219885 5.571 4.816 7.749 0.0184 0.1628 -0.4567 + 339TIP3 H119886 5.510 4.814 7.675 0.0918 1.8341 -0.6025 + 339TIP3 H219887 5.518 4.846 7.823 0.2324 -0.2939 -0.1107 + 340TIP3 OH219888 3.144 0.236 7.197 0.3109 0.0246 0.0669 + 340TIP3 H119889 3.237 0.223 7.216 0.5767 0.3174 -0.9567 + 340TIP3 H219890 3.137 0.330 7.178 0.3863 -0.4244 -2.6529 + 341TIP3 OH219891 5.724 4.463 6.877 -0.5666 -0.3792 0.2200 + 341TIP3 H119892 5.706 4.387 6.821 1.3725 -0.6811 -0.0568 + 341TIP3 H219893 5.712 4.538 6.819 0.1344 -0.6289 -0.2652 + 342TIP3 OH219894 5.208 5.852 7.577 0.1301 -0.2255 -0.2426 + 342TIP3 H119895 5.270 5.916 7.541 0.9799 0.3122 2.0054 + 342TIP3 H219896 5.124 5.899 7.577 0.1692 -0.1364 -1.1987 + 343TIP3 OH219897 3.634 1.020 2.357 0.1963 0.0839 -0.5630 + 343TIP3 H119898 3.608 1.083 2.425 1.1015 -0.2146 0.0761 + 343TIP3 H219899 3.595 1.055 2.277 -0.8859 0.4491 0.0932 + 344TIP3 OH219900 1.565 2.467 0.676 0.2133 -0.1567 0.0264 + 344TIP3 H119901 1.478 2.467 0.717 0.5903 0.7079 0.8935 + 344TIP3 H219902 1.562 2.540 0.614 0.2761 -0.1951 -0.0212 + 345TIP3 OH219903 5.005 4.486 0.504 0.3353 -0.3593 0.0756 + 345TIP3 H119904 4.964 4.484 0.418 -2.1174 -1.6296 1.1810 + 345TIP3 H219905 5.032 4.577 0.516 -0.3852 0.0965 -1.5236 + 346TIP3 OH219906 2.353 3.133 2.412 0.2479 0.1876 -0.0361 + 346TIP3 H119907 2.259 3.116 2.420 0.6813 -2.5754 0.3162 + 346TIP3 H219908 2.378 3.165 2.499 -0.1817 -0.1993 0.2391 + 347TIP3 OH219909 6.674 5.968 0.482 0.1274 0.4233 -0.4850 + 347TIP3 H119910 6.697 5.979 0.390 -0.6114 1.1731 -0.5948 + 347TIP3 H219911 6.706 6.047 0.524 -0.6454 0.6666 -0.3343 + 348TIP3 OH219912 4.965 6.358 9.484 -0.3010 -0.4381 0.6631 + 348TIP3 H119913 4.959 6.426 9.417 -0.0504 -0.8590 0.2042 + 348TIP3 H219914 5.012 6.400 9.556 0.0175 -0.1787 0.3125 + 349TIP3 OH219915 4.489 6.334 6.734 0.1841 -0.3128 -0.1603 + 349TIP3 H119916 4.442 6.333 6.817 -0.2726 2.0989 -0.3322 + 349TIP3 H219917 4.548 6.409 6.740 0.8558 -0.6821 -1.6491 + 350TIP3 OH219918 4.373 3.648 1.412 0.2505 -0.7456 0.0740 + 350TIP3 H119919 4.425 3.658 1.492 1.9283 -1.0039 -0.9397 + 350TIP3 H219920 4.437 3.626 1.345 -0.8467 1.3023 -1.7592 + 351TIP3 OH219921 5.809 6.468 0.912 0.8485 -0.7425 0.1311 + 351TIP3 H119922 5.776 6.524 0.841 0.3096 -1.4900 -0.2130 + 351TIP3 H219923 5.854 6.529 0.971 -0.4979 0.2012 0.2324 + 352TIP3 OH219924 5.528 4.905 8.987 -0.1191 0.2957 -0.0423 + 352TIP3 H119925 5.584 4.846 9.037 0.7640 -0.1885 -1.5100 + 352TIP3 H219926 5.582 4.984 8.974 -0.4257 0.5084 -0.0224 + 353TIP3 OH219927 2.815 5.306 0.409 0.3493 0.1833 0.3390 + 353TIP3 H119928 2.815 5.402 0.413 -0.6668 0.1511 2.9422 + 353TIP3 H219929 2.725 5.283 0.391 0.5439 -0.2869 -0.0344 + 354TIP3 OH219930 0.377 1.470 9.298 -0.0623 -0.2306 0.7459 + 354TIP3 H119931 0.384 1.404 9.228 1.3770 -0.3120 0.9329 + 354TIP3 H219932 0.310 1.530 9.267 -1.4997 -1.8107 0.6078 + 355TIP3 OH219933 0.525 5.912 1.592 -0.1444 0.2408 -0.3478 + 355TIP3 H119934 0.434 5.885 1.600 -0.8307 2.8239 1.6874 + 355TIP3 H219935 0.554 5.929 1.681 1.3601 2.3937 -1.1560 + 356TIP3 OH219936 0.036 0.733 0.970 0.3881 0.1447 0.4363 + 356TIP3 H119937 0.104 0.701 0.911 -0.1351 2.1375 -1.3743 + 356TIP3 H219938 -0.041 0.743 0.914 -0.0297 2.4774 1.3026 + 357TIP3 OH219939 5.887 2.661 7.722 0.0919 0.4556 0.2663 + 357TIP3 H119940 5.925 2.574 7.709 0.5471 0.7080 -0.1251 + 357TIP3 H219941 5.956 2.722 7.693 -1.0936 0.9067 -1.7975 + 358TIP3 OH219942 5.064 3.045 2.684 -0.6495 0.2064 -0.0766 + 358TIP3 H119943 5.112 3.031 2.766 1.6492 1.1196 -1.1824 + 358TIP3 H219944 4.982 2.997 2.696 -0.2821 0.1152 2.6451 + 359TIP3 OH219945 3.531 1.201 2.550 0.1372 0.3283 0.1115 + 359TIP3 H119946 3.537 1.147 2.629 0.4771 -1.8240 -1.3116 + 359TIP3 H219947 3.437 1.202 2.529 0.2868 -1.1365 -0.7510 + 360TIP3 OH219948 1.482 0.261 2.093 -0.2005 0.0396 -0.2185 + 360TIP3 H119949 1.423 0.255 2.168 -0.3750 0.0572 -0.3522 + 360TIP3 H219950 1.542 0.332 2.114 0.4473 -0.6779 0.3867 + 361TIP3 OH219951 0.419 1.002 9.953 -0.3545 0.4151 -0.3280 + 361TIP3 H119952 0.363 0.959 10.018 0.4281 -1.2349 -0.6945 + 361TIP3 H219953 0.369 0.995 9.871 -0.3466 0.4478 -0.3358 + 362TIP3 OH219954 1.677 4.670 8.265 0.1806 -0.3958 0.1733 + 362TIP3 H119955 1.669 4.595 8.206 1.8878 -0.7228 0.3043 + 362TIP3 H219956 1.597 4.668 8.317 0.0761 -1.9813 0.0002 + 363TIP3 OH219957 0.576 4.913 9.955 -0.3804 0.4008 -0.4625 + 363TIP3 H119958 0.542 4.895 10.042 -0.2451 -0.3036 -0.5526 + 363TIP3 H219959 0.502 4.953 9.908 -1.2562 -1.4788 -0.7889 + 364TIP3 OH219960 5.253 2.546 9.967 0.0781 -0.8197 -0.4260 + 364TIP3 H119961 5.160 2.560 9.984 0.1433 2.2522 -1.8997 + 364TIP3 H219962 5.257 2.510 9.879 0.2903 0.9625 -1.1779 + 365TIP3 OH219963 2.580 2.789 1.416 -0.2060 -0.0272 -0.2810 + 365TIP3 H119964 2.542 2.711 1.456 0.4835 -1.7169 -2.6575 + 365TIP3 H219965 2.511 2.822 1.358 -0.6271 1.4216 0.9764 + 366TIP3 OH219966 3.743 5.694 0.594 0.7009 -0.5164 0.0505 + 366TIP3 H119967 3.715 5.667 0.682 -0.7562 -0.1034 -0.2447 + 366TIP3 H219968 3.800 5.624 0.564 -0.6672 -1.8451 0.4290 + 367TIP3 OH219969 5.518 4.041 0.143 -0.1757 0.4549 0.0049 + 367TIP3 H119970 5.612 4.045 0.162 -0.1494 0.5595 -0.1475 + 367TIP3 H219971 5.491 3.953 0.172 -0.2070 0.7250 0.8356 + 368TIP3 OH219972 5.110 3.472 1.466 0.0686 -0.5565 0.5869 + 368TIP3 H119973 5.079 3.442 1.551 1.4513 -0.0703 1.2993 + 368TIP3 H219974 5.102 3.568 1.471 3.1761 -0.2316 1.5082 + 369TIP3 OH219975 3.957 0.087 6.465 -0.1345 0.1378 0.3830 + 369TIP3 H119976 4.021 0.155 6.443 -0.4669 0.0457 -0.9127 + 369TIP3 H219977 4.011 0.012 6.493 0.2348 0.8567 1.6784 + 370TIP3 OH219978 5.725 0.757 2.694 -0.3356 0.3715 0.1530 + 370TIP3 H119979 5.666 0.791 2.626 1.1161 0.6864 -0.9992 + 370TIP3 H219980 5.711 0.663 2.692 0.2339 0.2880 -1.1644 + 371TIP3 OH219981 5.340 4.919 8.788 0.0511 -0.5864 0.1794 + 371TIP3 H119982 5.392 4.882 8.859 0.2148 0.6142 0.7056 + 371TIP3 H219983 5.328 5.011 8.813 -2.4282 -0.8537 0.1378 + 372TIP3 OH219984 1.520 0.553 1.960 0.1566 0.7553 0.0946 + 372TIP3 H119985 1.571 0.590 1.888 2.3972 1.4050 1.9148 + 372TIP3 H219986 1.455 0.497 1.917 2.4934 -0.2499 -2.3723 + 373TIP3 OH219987 1.309 3.050 9.867 0.9647 -0.1005 -0.3317 + 373TIP3 H119988 1.379 2.988 9.885 1.1091 0.5133 1.3865 + 373TIP3 H219989 1.267 3.017 9.788 1.1909 -2.2420 0.3825 + 374TIP3 OH219990 0.935 4.179 1.790 -0.3254 -0.3335 0.1475 + 374TIP3 H119991 0.864 4.233 1.826 -0.1186 -0.1769 0.3209 + 374TIP3 H219992 0.939 4.103 1.848 1.3665 0.8780 1.7191 + 375TIP3 OH219993 2.884 1.017 1.310 -0.3203 0.2842 -0.1034 + 375TIP3 H119994 2.826 1.027 1.386 0.6581 -0.9413 0.8388 + 375TIP3 H219995 2.965 0.982 1.346 0.2324 -0.1680 -1.7103 + 376TIP3 OH219996 5.924 1.826 1.377 -0.3463 0.0766 -0.1577 + 376TIP3 H119997 5.932 1.904 1.432 -0.2900 -0.6576 0.9199 + 376TIP3 H219998 6.000 1.773 1.400 1.1272 0.8664 -2.8857 + 377TIP3 OH219999 5.558 0.976 9.014 -0.1458 -0.7634 -0.1341 + 377TIP3 H120000 5.480 0.923 9.000 -0.4533 -0.5730 0.7759 + 377TIP3 H220001 5.535 1.062 8.978 0.1250 -1.0542 -1.0372 + 378TIP3 OH220002 5.764 0.017 1.855 0.2705 -0.1149 -0.0204 + 378TIP3 H120003 5.814 -0.036 1.917 2.1365 0.5014 -0.9013 + 378TIP3 H220004 5.723 0.086 1.908 -0.6641 -1.3270 0.8785 + 379TIP3 OH220005 1.881 2.760 8.597 0.2771 0.1153 -0.4392 + 379TIP3 H120006 1.903 2.787 8.508 1.6710 -2.6792 -1.0720 + 379TIP3 H220007 1.966 2.737 8.637 -0.2777 1.5867 1.7702 + 380TIP3 OH220008 0.024 3.448 9.470 0.8078 -0.2602 0.0750 + 380TIP3 H120009 -0.017 3.522 9.515 -0.0609 -0.1137 -0.9015 + 380TIP3 H220010 0.077 3.488 9.401 1.3186 -0.5122 0.3178 + 381TIP3 OH220011 0.026 3.433 8.457 -0.7018 -0.4279 -0.4546 + 381TIP3 H120012 0.040 3.525 8.480 0.7771 -0.6237 -0.4811 + 381TIP3 H220013 0.033 3.431 8.361 2.1632 -0.9591 -0.3109 + 382TIP3 OH220014 2.277 4.638 9.569 -0.1190 0.5542 -0.8352 + 382TIP3 H120015 2.316 4.607 9.651 -0.6312 -0.0830 -0.8303 + 382TIP3 H220016 2.344 4.621 9.503 0.1521 0.7342 -0.6084 + 383TIP3 OH220017 3.988 6.527 2.447 0.3025 0.5025 -0.0047 + 383TIP3 H120018 3.998 6.536 2.541 -1.3052 0.1441 0.2429 + 383TIP3 H220019 3.927 6.454 2.437 1.0876 -0.0019 -1.3601 + 384TIP3 OH220020 4.887 5.971 8.473 0.4479 -0.2368 0.0282 + 384TIP3 H120021 4.884 5.981 8.378 -1.0930 0.1800 0.1058 + 384TIP3 H220022 4.868 5.879 8.488 -1.9433 0.2033 0.0122 + 385TIP3 OH220023 4.779 0.672 9.920 -0.1688 -0.3358 -0.4538 + 385TIP3 H120024 4.814 0.706 10.002 -1.1660 0.5484 -0.3693 + 385TIP3 H220025 4.731 0.593 9.944 -3.0468 1.5006 0.3741 + 386TIP3 OH220026 6.203 5.061 9.283 -1.1062 -0.6383 0.2531 + 386TIP3 H120027 6.208 4.979 9.233 0.7188 -0.5795 0.2835 + 386TIP3 H220028 6.177 5.127 9.218 -0.1217 -0.8119 -0.3321 + 387TIP3 OH220029 6.632 6.478 7.052 0.8229 1.0672 -0.0680 + 387TIP3 H120030 6.621 6.471 6.958 -0.4524 -0.0025 0.1328 + 387TIP3 H220031 6.701 6.415 7.073 1.9717 2.1741 -0.4013 + 388TIP3 OH220032 0.053 5.588 7.296 -0.1446 0.2507 -0.2073 + 388TIP3 H120033 0.083 5.676 7.320 -1.4621 1.3580 -2.2168 + 388TIP3 H220034 0.008 5.555 7.374 -0.9442 2.0226 0.1356 + 389TIP3 OH220035 5.620 1.299 9.626 -0.0027 0.1000 0.3737 + 389TIP3 H120036 5.700 1.306 9.679 0.1320 1.0083 0.0747 + 389TIP3 H220037 5.591 1.209 9.638 2.0838 -0.8223 -0.9705 + 390TIP3 OH220038 4.645 4.654 6.994 0.2618 0.3948 0.5168 + 390TIP3 H120039 4.663 4.738 6.952 1.6423 -0.0659 0.1165 + 390TIP3 H220040 4.557 4.631 6.966 0.8792 0.4150 -1.6499 + 391TIP3 OH220041 3.209 4.999 1.251 0.0278 -1.0280 0.4553 + 391TIP3 H120042 3.269 5.067 1.220 -0.0940 -1.1270 -0.0057 + 391TIP3 H220043 3.260 4.947 1.313 1.1512 -2.5195 -1.5934 + 392TIP3 OH220044 3.970 0.512 8.980 -0.1578 0.0056 -0.4850 + 392TIP3 H120045 3.999 0.599 9.005 0.0532 -0.7781 2.2545 + 392TIP3 H220046 4.027 0.452 9.028 -1.1881 -1.6450 -1.2185 + 393TIP3 OH220047 4.357 0.866 7.399 -0.2707 -0.1540 -0.2343 + 393TIP3 H120048 4.395 0.907 7.477 -2.0140 -0.8129 1.0251 + 393TIP3 H220049 4.423 0.878 7.331 0.8095 1.4907 1.0271 + 394TIP3 OH220050 6.485 0.103 8.807 0.1337 0.2800 -0.1031 + 394TIP3 H120051 6.484 0.027 8.748 -0.9133 -0.3648 0.7108 + 394TIP3 H220052 6.496 0.178 8.749 1.5378 -0.5051 -0.8999 + 395TIP3 OH220053 1.740 2.106 2.193 -0.2939 -0.7215 0.6101 + 395TIP3 H120054 1.645 2.116 2.200 -0.2323 0.8252 -0.4292 + 395TIP3 H220055 1.752 2.022 2.149 -1.1481 -1.2058 1.2718 + 396TIP3 OH220056 0.190 6.218 0.297 0.0179 0.4190 0.6138 + 396TIP3 H120057 0.116 6.157 0.293 -0.0386 0.4997 0.4338 + 396TIP3 H220058 0.254 6.183 0.236 -0.3210 0.9441 -0.0663 + 397TIP3 OH220059 3.941 6.656 8.519 0.3646 -0.2666 -0.4906 + 397TIP3 H120060 3.991 6.601 8.459 -0.4542 -1.1743 -0.3712 + 397TIP3 H220061 3.946 6.610 8.603 0.9291 0.6381 -0.0182 + 398TIP3 OH220062 3.614 1.824 1.897 -0.3474 0.5826 0.2552 + 398TIP3 H120063 3.681 1.865 1.952 -0.9270 -0.6302 1.9288 + 398TIP3 H220064 3.640 1.732 1.892 -1.4189 0.2678 0.2207 + 399TIP3 OH220065 3.932 5.001 8.867 -0.6314 -0.2084 0.4213 + 399TIP3 H120066 4.027 5.001 8.877 -0.7146 -0.9476 1.4533 + 399TIP3 H220067 3.913 5.075 8.810 0.3704 1.5281 2.2234 + 400TIP3 OH220068 0.700 6.369 2.100 -0.4499 0.3611 0.1638 + 400TIP3 H120069 0.738 6.457 2.103 -1.6298 0.8634 1.3479 + 400TIP3 H220070 0.653 6.360 2.183 -1.0073 -1.0986 -0.2738 + 401TIP3 OH220071 6.263 0.455 9.732 0.3853 0.3366 0.7964 + 401TIP3 H120072 6.262 0.380 9.673 -1.6730 1.5074 -0.7756 + 401TIP3 H220073 6.324 0.517 9.692 -2.2122 1.8028 -1.1364 + 402TIP3 OH220074 2.827 1.708 2.421 -0.0734 -0.6066 0.1241 + 402TIP3 H120075 2.894 1.653 2.379 -0.2161 -0.6027 -0.1096 + 402TIP3 H220076 2.876 1.782 2.456 0.2376 -1.2727 1.1442 + 403TIP3 OH220077 5.553 2.656 9.657 0.6219 0.4039 -0.2587 + 403TIP3 H120078 5.616 2.584 9.658 0.9620 0.6496 -1.8009 + 403TIP3 H220079 5.551 2.687 9.747 2.1242 -0.1156 -0.0172 + 404TIP3 OH220080 4.091 0.223 2.173 -0.4436 0.2177 0.0406 + 404TIP3 H120081 4.047 0.285 2.231 1.3584 -0.6489 2.5186 + 404TIP3 H220082 4.059 0.137 2.201 0.3277 -0.2134 -0.3751 + 405TIP3 OH220083 4.161 0.704 7.477 0.3081 0.0939 -0.4429 + 405TIP3 H120084 4.219 0.641 7.520 1.8567 0.2851 -2.1458 + 405TIP3 H220085 4.220 0.766 7.434 -1.1838 1.2221 -0.9394 + 406TIP3 OH220086 3.960 5.501 0.583 -0.6017 -0.0993 0.0394 + 406TIP3 H120087 3.925 5.411 0.586 0.2241 -0.4106 0.8134 + 406TIP3 H220088 3.952 5.532 0.673 0.6333 -0.0065 0.1331 + 407TIP3 OH220089 1.792 2.680 0.903 -0.1743 -0.1522 0.4914 + 407TIP3 H120090 1.803 2.588 0.929 -0.5947 -0.1583 0.6497 + 407TIP3 H220091 1.853 2.692 0.831 1.2229 -0.0718 1.6359 + 408TIP3 OH220092 1.573 3.192 1.568 0.6795 0.0754 0.1033 + 408TIP3 H120093 1.652 3.144 1.594 0.4805 -0.7911 -0.8412 + 408TIP3 H220094 1.579 3.198 1.473 -0.0905 0.5397 0.0827 + 409TIP3 OH220095 1.152 1.909 2.231 0.4102 0.4547 -0.1704 + 409TIP3 H120096 1.066 1.948 2.218 -1.1761 -2.7367 -0.1447 + 409TIP3 H220097 1.167 1.914 2.325 -0.9126 -1.1037 0.1538 + 410TIP3 OH220098 2.181 5.685 0.787 0.7809 0.1410 -0.1682 + 410TIP3 H120099 2.105 5.671 0.844 2.1637 -0.0117 1.7064 + 410TIP3 H220100 2.147 5.671 0.698 -1.6951 1.4644 0.4879 + 411TIP3 OH220101 1.781 0.776 8.056 -0.8739 -0.3436 -0.0753 + 411TIP3 H120102 1.873 0.792 8.077 -0.5760 -2.0656 0.1330 + 411TIP3 H220103 1.758 0.699 8.109 -2.4659 0.1287 -0.0453 + 412TIP3 OH220104 6.247 4.133 1.177 0.0724 0.0743 0.5873 + 412TIP3 H120105 6.258 4.173 1.263 -2.7691 0.6182 0.7723 + 412TIP3 H220106 6.224 4.042 1.195 1.6036 -0.4181 0.2768 + 413TIP3 OH220107 6.118 5.540 0.135 0.1912 -0.5411 0.2737 + 413TIP3 H120108 6.066 5.601 0.187 -0.8364 -2.1088 1.1490 + 413TIP3 H220109 6.198 5.528 0.186 0.0603 -0.5245 0.4856 + 414TIP3 OH220110 3.834 3.213 8.401 0.1196 -0.1835 -0.5377 + 414TIP3 H120111 3.780 3.193 8.324 0.0191 1.5566 -0.9462 + 414TIP3 H220112 3.806 3.149 8.466 -1.6530 -0.0415 -1.1092 + 415TIP3 OH220113 4.062 4.036 2.852 -0.4215 -0.5307 -0.3581 + 415TIP3 H120114 4.100 3.948 2.856 1.0018 0.0912 0.3386 + 415TIP3 H220115 4.137 4.095 2.856 -1.3918 0.7313 -0.2173 + 416TIP3 OH220116 1.531 2.339 8.054 0.0320 -0.7090 -0.2788 + 416TIP3 H120117 1.559 2.429 8.072 0.7639 -0.7664 -1.0937 + 416TIP3 H220118 1.553 2.291 8.135 -2.6291 0.2888 1.1601 + 417TIP3 OH220119 1.021 2.109 8.310 0.5541 -0.1397 0.3943 + 417TIP3 H120120 0.981 2.191 8.339 1.0407 0.5512 -0.8402 + 417TIP3 H220121 0.990 2.044 8.374 -3.0923 0.1779 -0.8204 + 418TIP3 OH220122 4.667 3.330 2.166 -0.0925 0.2998 0.0213 + 418TIP3 H120123 4.752 3.337 2.124 0.1049 -0.3529 0.2988 + 418TIP3 H220124 4.629 3.250 2.130 -0.6538 0.6664 -0.2149 + 419TIP3 OH220125 1.657 1.878 9.797 -0.0324 -0.3228 0.3749 + 419TIP3 H120126 1.678 1.950 9.857 1.0473 -0.4069 0.1122 + 419TIP3 H220127 1.729 1.816 9.808 -1.1777 -1.6261 0.9651 + 420TIP3 OH220128 0.288 4.602 7.787 0.1331 0.6622 0.3316 + 420TIP3 H120129 0.362 4.662 7.777 1.1252 -0.5553 0.1385 + 420TIP3 H220130 0.250 4.596 7.699 1.4508 -0.7265 -0.1897 + 421TIP3 OH220131 1.590 3.781 7.563 -0.3595 -0.4271 -0.0320 + 421TIP3 H120132 1.685 3.778 7.554 -0.2971 -0.6874 0.6503 + 421TIP3 H220133 1.559 3.702 7.516 -0.1939 -0.6778 0.2781 + 422TIP3 OH220134 4.092 4.798 6.581 -0.3584 0.0796 0.5677 + 422TIP3 H120135 4.105 4.889 6.558 -2.1630 0.5175 1.0932 + 422TIP3 H220136 4.052 4.801 6.669 0.0558 -1.2285 0.8231 + 423TIP3 OH220137 0.762 0.950 7.087 0.3737 -0.4164 0.0615 + 423TIP3 H120138 0.794 0.882 7.028 0.8616 -0.8079 0.7657 + 423TIP3 H220139 0.738 1.023 7.029 -1.2851 -1.5847 -0.8158 + 424TIP3 OH220140 6.289 2.231 1.692 0.1884 -0.1276 -0.3109 + 424TIP3 H120141 6.345 2.163 1.729 0.0116 0.5780 1.3325 + 424TIP3 H220142 6.291 2.302 1.756 -0.7398 0.8664 -1.3206 + 425TIP3 OH220143 5.930 0.739 3.026 -0.2616 0.3727 0.0712 + 425TIP3 H120144 5.975 0.762 3.107 2.9791 -2.2188 -0.7850 + 425TIP3 H220145 5.940 0.816 2.970 -1.4856 1.7349 1.6105 + 426TIP3 OH220146 3.243 0.203 8.087 -0.0716 -0.2910 -0.1953 + 426TIP3 H120147 3.175 0.164 8.141 -2.7751 1.6734 -1.9379 + 426TIP3 H220148 3.255 0.140 8.015 -0.5294 -0.3560 -0.2163 + 427TIP3 OH220149 0.795 5.197 0.344 -0.2528 -0.2854 -0.2423 + 427TIP3 H120150 0.825 5.221 0.256 -0.0393 -0.5096 -0.2313 + 427TIP3 H220151 0.724 5.135 0.328 1.7367 -2.6991 -0.2547 + 428TIP3 OH220152 6.675 5.183 7.419 -0.4903 0.3083 -0.3236 + 428TIP3 H120153 6.621 5.159 7.343 -0.2878 -0.3064 -0.2770 + 428TIP3 H220154 6.747 5.234 7.383 -1.9934 2.6378 -0.2086 + 429TIP3 OH220155 0.410 0.438 1.849 0.2241 0.9272 0.0342 + 429TIP3 H120156 0.413 0.351 1.888 0.7986 0.7061 -0.4860 + 429TIP3 H220157 0.473 0.434 1.776 -0.5485 1.4355 -0.6819 + 430TIP3 OH220158 6.599 4.410 0.475 -0.4734 -0.3394 0.6968 + 430TIP3 H120159 6.524 4.469 0.471 -0.5279 -0.3494 1.3853 + 430TIP3 H220160 6.605 4.385 0.568 0.6559 0.0077 0.7286 + 431TIP3 OH220161 0.205 3.726 0.347 0.0930 0.2704 -0.4074 + 431TIP3 H120162 0.168 3.639 0.329 2.1933 -1.0964 1.3319 + 431TIP3 H220163 0.289 3.708 0.389 -0.0387 3.1737 1.3558 + 432TIP3 OH220164 3.172 0.461 9.908 -0.1031 0.2091 -0.4852 + 432TIP3 H120165 3.118 0.418 9.842 -2.4171 2.6905 -0.3744 + 432TIP3 H220166 3.144 0.420 9.991 1.8710 -1.9791 -0.7909 + 433TIP3 OH220167 5.938 2.491 8.101 -0.3468 -0.3135 0.2285 + 433TIP3 H120168 5.936 2.586 8.095 0.6286 -0.2979 -0.0259 + 433TIP3 H220169 5.963 2.462 8.014 -2.0902 -0.8854 -0.1059 + 434TIP3 OH220170 5.389 4.818 1.118 -0.3767 -0.6694 -0.5116 + 434TIP3 H120171 5.367 4.911 1.108 -0.3979 -0.8676 -2.6341 + 434TIP3 H220172 5.484 4.815 1.112 -0.3646 -0.7931 -0.2959 + 435TIP3 OH220173 4.303 3.918 8.219 0.2514 0.0427 -0.0459 + 435TIP3 H120174 4.297 3.826 8.244 -1.4272 -0.2342 -1.3090 + 435TIP3 H220175 4.302 3.966 8.302 -1.5991 -0.9739 0.5743 + 436TIP3 OH220176 0.080 2.214 9.382 -0.2161 -0.7080 0.1572 + 436TIP3 H120177 0.105 2.283 9.321 -0.4424 -2.3584 -1.9076 + 436TIP3 H220178 0.161 2.166 9.398 0.4666 1.1965 3.3757 + 437TIP3 OH220179 4.924 2.133 1.882 0.1659 -0.6689 0.8149 + 437TIP3 H120180 4.913 2.071 1.954 -0.4388 0.1865 1.4896 + 437TIP3 H220181 5.018 2.142 1.872 0.2658 -2.0494 0.3762 + 438TIP3 OH220182 0.569 4.973 1.669 -0.1401 -0.4394 0.6126 + 438TIP3 H120183 0.612 4.919 1.734 0.3331 -1.8755 -0.8301 + 438TIP3 H220184 0.513 4.912 1.620 0.5960 0.2706 -1.2169 + 439TIP3 OH220185 2.327 2.136 6.896 -0.7752 0.4189 0.1909 + 439TIP3 H120186 2.330 2.220 6.850 -1.6001 -0.0362 -0.7248 + 439TIP3 H220187 2.413 2.129 6.938 -1.2950 2.5156 1.7712 + 440TIP3 OH220188 4.445 2.063 9.340 0.0473 -0.2632 0.0455 + 440TIP3 H120189 4.528 2.074 9.387 0.6316 1.9346 -1.3719 + 440TIP3 H220190 4.448 1.973 9.307 1.4344 -0.5218 0.7834 + 441TIP3 OH220191 1.300 2.912 0.197 0.6188 -0.1836 -0.2225 + 441TIP3 H120192 1.373 2.972 0.186 2.2346 -1.7824 1.0395 + 441TIP3 H220193 1.227 2.967 0.224 1.0382 1.5788 -2.4196 + 442TIP3 OH220194 1.853 1.173 1.791 0.0697 -0.2154 -0.5561 + 442TIP3 H120195 1.859 1.257 1.744 -1.8129 -0.3259 -1.0724 + 442TIP3 H220196 1.760 1.164 1.811 -0.0056 -2.8471 -1.7485 + 443TIP3 OH220197 0.001 6.634 7.254 0.0058 -0.1762 0.4516 + 443TIP3 H120198 -0.049 6.715 7.259 -0.6897 -0.6296 0.9435 + 443TIP3 H220199 -0.039 6.585 7.183 0.3150 -0.1693 0.2691 + 444TIP3 OH220200 6.218 2.568 8.879 0.1937 -0.0815 -0.0202 + 444TIP3 H120201 6.259 2.652 8.861 0.6544 -0.5631 -1.4148 + 444TIP3 H220202 6.173 2.579 8.963 0.7266 1.3584 0.0892 + 445TIP3 OH220203 6.084 3.217 1.268 -0.0319 0.4462 -0.0641 + 445TIP3 H120204 6.001 3.176 1.291 1.4916 -2.1800 1.1008 + 445TIP3 H220205 6.120 3.162 1.199 0.4545 2.0005 -1.1152 + 446TIP3 OH220206 1.523 3.736 9.936 0.1302 0.7170 -0.2777 + 446TIP3 H120207 1.509 3.826 9.906 -0.8503 0.8547 0.5440 + 446TIP3 H220208 1.591 3.702 9.878 -0.1672 1.6745 -1.2163 + 447TIP3 OH220209 2.455 1.558 2.628 0.1126 0.4708 0.0346 + 447TIP3 H120210 2.408 1.601 2.700 0.6711 -0.2976 0.8763 + 447TIP3 H220211 2.415 1.594 2.549 -2.8755 -1.0927 0.6604 + 448TIP3 OH220212 4.258 4.161 0.055 0.1289 -0.0418 -0.0828 + 448TIP3 H120213 4.178 4.175 0.003 0.3097 -0.6859 -0.5506 + 448TIP3 H220214 4.319 4.121 -0.007 0.2749 -1.0358 0.6949 + 449TIP3 OH220215 6.691 0.174 2.316 -0.7375 -0.3979 -0.6780 + 449TIP3 H120216 6.676 0.084 2.285 2.3146 -1.9117 1.7165 + 449TIP3 H220217 6.662 0.174 2.407 2.6222 -0.1960 0.5240 + 450TIP3 OH220218 4.388 5.402 8.859 0.4649 0.6116 0.5381 + 450TIP3 H120219 4.377 5.317 8.902 -0.3122 1.0760 1.2906 + 450TIP3 H220220 4.480 5.406 8.834 -0.0359 -1.7276 -2.2274 + 451TIP3 OH220221 2.677 5.336 9.400 0.3960 0.7360 -0.1407 + 451TIP3 H120222 2.671 5.376 9.487 0.4714 1.6443 -0.5513 + 451TIP3 H220223 2.771 5.324 9.387 0.4691 1.7362 -0.6025 + 452TIP3 OH220224 2.621 1.083 0.057 -0.3340 -0.5835 -0.5306 + 452TIP3 H120225 2.693 1.061 0.117 -0.9631 -0.1503 0.4045 + 452TIP3 H220226 2.662 1.089 -0.029 0.6468 -0.9026 -0.0954 + 453TIP3 OH220227 2.273 6.085 0.893 0.8208 0.7660 0.0475 + 453TIP3 H120228 2.342 6.056 0.833 -0.2805 -0.5244 -0.6410 + 453TIP3 H220229 2.230 6.158 0.848 0.9710 0.7972 -0.0450 + 454TIP3 OH220230 3.130 3.541 7.574 0.2600 0.2156 -0.3783 + 454TIP3 H120231 3.048 3.502 7.605 0.9419 0.8890 2.6141 + 454TIP3 H220232 3.107 3.633 7.557 0.1583 0.1307 -0.7146 + 455TIP3 OH220233 1.573 5.955 2.655 0.1547 -0.6800 0.6654 + 455TIP3 H120234 1.578 6.042 2.694 0.9632 -0.8445 0.9406 + 455TIP3 H220235 1.519 5.904 2.716 -2.6726 0.3109 -0.8294 + 456TIP3 OH220236 2.521 6.047 3.110 -0.6261 -0.2948 -0.0117 + 456TIP3 H120237 2.616 6.050 3.100 -0.7825 0.6915 -1.4072 + 456TIP3 H220238 2.497 6.134 3.141 -1.3812 0.7125 -3.1006 + 457TIP3 OH220239 4.792 1.051 1.587 -0.1493 0.6033 0.1660 + 457TIP3 H120240 4.808 0.959 1.570 2.6334 0.0667 4.2095 + 457TIP3 H220241 4.860 1.097 1.538 0.4524 0.1959 0.6070 + 458TIP3 OH220242 5.901 4.119 0.653 -0.4760 -0.3697 -0.7697 + 458TIP3 H120243 5.961 4.045 0.657 -1.3155 -1.0703 -0.7780 + 458TIP3 H220244 5.821 4.088 0.695 -0.7608 0.6209 -0.5345 + 459TIP3 OH220245 3.700 0.665 8.378 0.4338 0.0334 -0.2502 + 459TIP3 H120246 3.630 0.605 8.403 0.4635 -0.3226 -0.9841 + 459TIP3 H220247 3.662 0.716 8.306 0.7040 0.2975 -0.2055 + 460TIP3 OH220248 1.624 1.675 1.839 -0.2178 -0.1152 0.4049 + 460TIP3 H120249 1.554 1.640 1.894 0.8273 -0.7975 1.3253 + 460TIP3 H220250 1.593 1.763 1.816 -2.3676 -1.1629 -1.0415 + 461TIP3 OH220251 0.023 6.231 2.072 0.5619 -0.1656 -0.2962 + 461TIP3 H120252 -0.017 6.151 2.037 -0.4524 -0.4367 1.3709 + 461TIP3 H220253 -0.048 6.276 2.116 1.5305 0.7186 0.4152 + 462TIP3 OH220254 4.395 6.007 8.633 0.2588 0.3190 -0.2785 + 462TIP3 H120255 4.466 6.034 8.574 -0.3832 1.3100 -0.6155 + 462TIP3 H220256 4.418 6.047 8.717 1.1929 -1.1231 0.1981 + 463TIP3 OH220257 3.976 1.947 9.803 -0.3224 0.4249 -0.0567 + 463TIP3 H120258 3.905 1.955 9.867 -1.6702 -0.5822 -1.3537 + 463TIP3 H220259 3.985 2.035 9.767 0.6447 1.0768 1.6413 + 464TIP3 OH220260 2.042 1.462 0.789 -0.1826 -0.1730 -0.7537 + 464TIP3 H120261 2.054 1.412 0.870 -2.7007 0.7704 0.2907 + 464TIP3 H220262 2.021 1.397 0.723 1.0352 -0.8713 -0.4794 + 465TIP3 OH220263 4.690 1.933 0.788 0.3219 0.0594 -0.0292 + 465TIP3 H120264 4.644 1.999 0.839 -0.8395 0.6940 -1.8218 + 465TIP3 H220265 4.783 1.953 0.801 0.0177 0.9529 0.8246 + 466TIP3 OH220266 5.943 6.024 8.807 -0.0207 0.2679 0.1333 + 466TIP3 H120267 5.916 6.112 8.832 -1.8066 0.0297 -0.7523 + 466TIP3 H220268 5.885 6.001 8.734 0.2466 -1.7232 0.4809 + 467TIP3 OH220269 5.781 3.670 8.377 0.5126 -0.0141 -0.0813 + 467TIP3 H120270 5.861 3.661 8.326 -0.5400 0.0340 -1.8044 + 467TIP3 H220271 5.787 3.601 8.443 1.0925 -1.2852 -1.4063 + 468TIP3 OH220272 3.110 0.388 2.184 0.1016 0.1201 0.3164 + 468TIP3 H120273 3.173 0.361 2.117 -2.1695 1.8963 -2.8582 + 468TIP3 H220274 3.031 0.339 2.163 -1.1732 1.9602 0.5849 + 469TIP3 OH220275 5.397 4.751 7.257 0.2802 -0.0104 -0.3984 + 469TIP3 H120276 5.470 4.774 7.200 1.0637 0.2251 0.6698 + 469TIP3 H220277 5.405 4.811 7.331 0.0833 -1.1737 0.5915 + 470TIP3 OH220278 0.423 4.575 1.816 -0.2397 0.2828 -0.1711 + 470TIP3 H120279 0.372 4.507 1.861 3.4581 -3.6593 -1.2974 + 470TIP3 H220280 0.430 4.544 1.726 2.6542 1.4522 -0.4386 + 471TIP3 OH220281 4.688 3.891 8.744 -0.3898 0.7336 -0.2684 + 471TIP3 H120282 4.629 3.881 8.819 0.8811 3.0951 1.2022 + 471TIP3 H220283 4.700 3.802 8.711 0.5803 -0.8497 3.6665 + 472TIP3 OH220284 0.576 5.890 6.738 0.0776 0.1525 0.4260 + 472TIP3 H120285 0.622 5.949 6.678 0.0718 -0.6171 -0.3471 + 472TIP3 H220286 0.483 5.907 6.720 0.0755 0.0392 0.3265 + 473TIP3 OH220287 1.158 3.840 0.739 -0.0619 0.6893 -0.4604 + 473TIP3 H120288 1.209 3.886 0.806 -0.7147 0.6378 0.0805 + 473TIP3 H220289 1.122 3.910 0.684 -0.7216 0.8042 0.1186 + 474TIP3 OH220290 3.326 3.383 9.222 0.0588 0.5296 -0.4742 + 474TIP3 H120291 3.394 3.384 9.289 0.6635 0.3009 -1.0752 + 474TIP3 H220292 3.309 3.291 9.205 -0.4169 0.5849 -0.3144 + 475TIP3 OH220293 0.772 1.517 6.784 0.2254 -1.0497 -0.3335 + 475TIP3 H120294 0.760 1.605 6.820 -0.9229 -0.6090 -1.7152 + 475TIP3 H220295 0.791 1.463 6.861 0.5979 0.3299 0.5853 + 476TIP3 OH220296 6.346 2.688 9.942 -0.2189 -0.4357 -0.5293 + 476TIP3 H120297 6.257 2.711 9.915 -0.0311 -0.9692 -1.6833 + 476TIP3 H220298 6.345 2.592 9.948 -0.1779 -0.3562 1.1972 + 477TIP3 OH220299 4.903 6.014 8.183 -0.1649 -0.0397 -0.4898 + 477TIP3 H120300 4.873 5.999 8.093 -0.2094 1.9203 -0.8416 + 477TIP3 H220301 4.984 5.964 8.190 -0.9087 -1.3839 -1.1327 + 478TIP3 OH220302 1.578 3.526 7.079 0.0483 0.2137 -0.3747 + 478TIP3 H120303 1.597 3.617 7.104 -3.3228 0.7874 0.6098 + 478TIP3 H220304 1.651 3.502 7.022 1.2460 3.4258 -0.4457 + 479TIP3 OH220305 4.400 0.818 1.430 0.3187 0.5214 0.3130 + 479TIP3 H120306 4.327 0.872 1.461 0.2113 1.8719 -2.0612 + 479TIP3 H220307 4.454 0.879 1.380 1.4152 -1.1396 -0.5958 + 480TIP3 OH220308 3.691 1.678 1.478 -0.5444 -0.2538 0.4024 + 480TIP3 H120309 3.668 1.610 1.541 -1.7274 -0.2785 -0.0285 + 480TIP3 H220310 3.760 1.638 1.424 1.1688 0.0935 2.1998 + 481TIP3 OH220311 1.302 4.050 0.058 -0.0955 0.2578 -0.3346 + 481TIP3 H120312 1.349 3.969 0.077 0.1147 -0.0995 -2.1735 + 481TIP3 H220313 1.361 4.099 0.001 -0.0515 1.9197 1.0546 + 482TIP3 OH220314 1.076 6.396 0.439 -0.6049 0.1442 0.3088 + 482TIP3 H120315 1.109 6.482 0.465 1.9027 -0.3941 -0.8172 + 482TIP3 H220316 1.090 6.393 0.344 -0.3698 -1.5964 0.3729 + 483TIP3 OH220317 1.486 4.648 8.552 -0.2526 0.2550 0.1954 + 483TIP3 H120318 1.536 4.643 8.633 -1.2696 -0.0296 0.8130 + 483TIP3 H220319 1.410 4.701 8.573 -2.2283 -2.4375 0.3769 + 484TIP3 OH220320 6.391 1.631 8.735 -0.0073 0.2429 0.3581 + 484TIP3 H120321 6.430 1.718 8.731 -0.5295 0.4528 -1.1070 + 484TIP3 H220322 6.334 1.627 8.658 0.8712 -1.7945 -0.2696 + 485TIP3 OH220323 1.096 3.118 2.244 0.0075 0.0685 -0.3574 + 485TIP3 H120324 1.173 3.151 2.290 0.7324 -0.2875 -1.2899 + 485TIP3 H220325 1.130 3.082 2.162 -1.2317 0.5074 -1.0930 + 486TIP3 OH220326 5.770 5.699 1.577 0.1007 0.4716 1.0269 + 486TIP3 H120327 5.830 5.773 1.567 -0.9662 1.5612 2.2659 + 486TIP3 H220328 5.730 5.688 1.491 1.7905 -0.0662 0.2659 + 487TIP3 OH220329 0.392 6.621 8.686 0.1240 -0.3729 0.2347 + 487TIP3 H120330 0.376 6.630 8.592 1.2160 0.5183 0.1018 + 487TIP3 H220331 0.334 6.685 8.727 0.2150 -0.1992 0.0962 + 488TIP3 OH220332 2.458 0.185 1.121 0.1835 0.0689 -0.5969 + 488TIP3 H120333 2.409 0.254 1.076 -0.4852 -0.2903 -0.4261 + 488TIP3 H220334 2.512 0.233 1.184 -3.1390 0.3442 2.3714 + 489TIP3 OH220335 4.062 4.858 7.841 0.3626 -0.3042 0.4828 + 489TIP3 H120336 4.021 4.806 7.772 -1.2962 -0.3239 1.4429 + 489TIP3 H220337 4.028 4.947 7.828 1.7571 0.1857 -0.0279 + 490TIP3 OH220338 0.705 3.970 1.362 0.2535 0.1516 -0.0371 + 490TIP3 H120339 0.798 3.983 1.378 -0.2150 2.7705 0.9912 + 490TIP3 H220340 0.701 3.936 1.272 2.1299 2.4639 -1.1176 + 491TIP3 OH220341 0.763 4.061 9.728 0.5953 -0.4182 -0.3835 + 491TIP3 H120342 0.687 4.003 9.740 0.9654 -0.8043 0.1704 + 491TIP3 H220343 0.799 4.036 9.643 0.0824 -0.2076 -0.6671 + 492TIP3 OH220344 3.614 0.512 1.905 0.3494 0.7663 0.3696 + 492TIP3 H120345 3.702 0.508 1.866 -0.3965 0.0997 -1.3209 + 492TIP3 H220346 3.606 0.431 1.954 0.1807 0.1692 -0.6220 + 493TIP3 OH220347 5.872 5.010 9.355 -0.2926 0.7877 0.6914 + 493TIP3 H120348 5.919 4.984 9.435 0.2372 0.9892 0.4508 + 493TIP3 H220349 5.905 4.951 9.288 -0.0875 1.1944 0.4321 + 494TIP3 OH220350 5.643 3.049 1.995 -0.3111 -0.3503 -0.0817 + 494TIP3 H120351 5.659 3.129 1.945 -1.3609 0.5028 0.8927 + 494TIP3 H220352 5.553 3.024 1.973 -0.2162 -0.9047 0.1270 + 495TIP3 OH220353 3.086 3.402 8.574 0.2485 0.5453 0.0388 + 495TIP3 H120354 3.150 3.360 8.517 1.0826 3.5835 -1.4274 + 495TIP3 H220355 3.132 3.415 8.657 -0.1505 -1.5946 0.6705 + 496TIP3 OH220356 5.375 2.416 8.805 -0.4412 0.0074 -0.0516 + 496TIP3 H120357 5.332 2.351 8.750 -0.3139 -0.7290 0.7063 + 496TIP3 H220358 5.463 2.423 8.769 -0.6688 0.2872 -0.5673 + 497TIP3 OH220359 1.502 0.663 9.455 0.3050 -0.9628 -0.0625 + 497TIP3 H120360 1.457 0.675 9.371 0.5713 0.9636 0.0271 + 497TIP3 H220361 1.507 0.751 9.492 2.5205 -1.3785 0.7725 + 498TIP3 OH220362 0.860 3.087 8.836 -0.2198 0.3834 0.3719 + 498TIP3 H120363 0.861 3.002 8.880 -1.3026 -0.0005 -0.3375 + 498TIP3 H220364 0.826 3.147 8.902 0.6760 0.3122 0.9200 + 499TIP3 OH220365 6.081 6.682 7.360 -0.1881 0.0834 0.4705 + 499TIP3 H120366 6.120 6.694 7.273 1.8875 2.2465 1.5880 + 499TIP3 H220367 6.001 6.633 7.343 -0.6442 1.6907 -2.8444 + 500TIP3 OH220368 1.791 3.954 8.461 -0.2834 -0.0507 0.1953 + 500TIP3 H120369 1.827 3.978 8.376 -0.7988 0.3418 0.0880 + 500TIP3 H220370 1.719 4.015 8.476 -2.7113 -2.4365 -0.8293 + 501TIP3 OH220371 0.358 2.149 8.796 0.1870 0.5490 -0.1965 + 501TIP3 H120372 0.327 2.190 8.876 1.0135 -0.0815 0.4636 + 501TIP3 H220373 0.419 2.213 8.759 0.7786 0.3065 0.3516 + 502TIP3 OH220374 4.581 2.248 1.310 -0.2152 0.0289 0.3284 + 502TIP3 H120375 4.617 2.332 1.338 0.2461 -0.1529 0.2860 + 502TIP3 H220376 4.545 2.265 1.223 0.6849 -0.0260 -0.0693 + 503TIP3 OH220377 4.664 2.236 1.846 -0.1990 -0.4744 -0.0963 + 503TIP3 H120378 4.756 2.224 1.822 0.1267 1.2032 0.1415 + 503TIP3 H220379 4.620 2.159 1.812 1.2411 -1.1447 -0.5378 + 504TIP3 OH220380 4.688 0.655 8.832 -0.1900 -0.0614 -0.0211 + 504TIP3 H120381 4.628 0.729 8.838 -1.5666 -0.9801 -1.5614 + 504TIP3 H220382 4.728 0.664 8.746 -0.1647 -0.9584 -0.1060 + 505TIP3 OH220383 2.075 1.285 9.985 -0.1915 0.2131 0.2604 + 505TIP3 H120384 1.988 1.301 9.949 0.2051 -0.0009 -0.8384 + 505TIP3 H220385 2.119 1.370 9.980 -0.4511 0.4099 1.1670 + 506TIP3 OH220386 4.706 5.352 2.192 -0.2446 0.1883 0.3101 + 506TIP3 H120387 4.798 5.372 2.211 0.2116 -0.1133 -1.3987 + 506TIP3 H220388 4.664 5.438 2.183 -0.0306 0.3264 0.6133 + 507TIP3 OH220389 2.311 4.668 2.978 0.1806 -0.2912 -0.1947 + 507TIP3 H120390 2.321 4.711 3.063 -0.5838 -1.8087 0.7132 + 507TIP3 H220391 2.222 4.689 2.951 0.7869 1.1181 -1.2006 + 508TIP3 OH220392 6.213 0.283 7.709 0.3008 0.4416 -0.2178 + 508TIP3 H120393 6.214 0.188 7.694 1.7523 0.4216 -0.1982 + 508TIP3 H220394 6.191 0.320 7.624 -2.4326 0.0766 0.2422 + 509TIP3 OH220395 6.440 6.692 1.012 0.2482 0.0079 0.2286 + 509TIP3 H120396 6.518 6.638 1.012 0.0122 -0.7378 -4.2569 + 509TIP3 H220397 6.445 6.742 0.930 -2.6789 1.9449 1.0628 + 510TIP3 OH220398 6.321 1.779 8.089 0.4014 0.0248 0.1442 + 510TIP3 H120399 6.240 1.830 8.086 1.2990 1.5155 0.3618 + 510TIP3 H220400 6.292 1.688 8.073 -1.5068 0.2389 1.9399 + 511TIP3 OH220401 6.284 0.472 9.419 -0.2746 -0.0011 -0.3813 + 511TIP3 H120402 6.326 0.396 9.459 -1.3000 0.7037 2.2552 + 511TIP3 H220403 6.206 0.437 9.377 0.9302 -0.8001 -2.0476 + 512TIP3 OH220404 1.381 0.096 6.923 0.3320 0.3590 0.1367 + 512TIP3 H120405 1.305 0.048 6.891 -0.6044 3.1720 -2.2610 + 512TIP3 H220406 1.378 0.180 6.877 2.4096 2.3733 3.2652 + 513TIP3 OH220407 6.427 3.301 7.379 0.1973 -0.2299 1.2068 + 513TIP3 H120408 6.493 3.231 7.381 0.0904 -0.3537 0.5607 + 513TIP3 H220409 6.470 3.376 7.420 0.3055 -0.6740 1.9407 + 514TIP3 OH220410 2.526 6.178 8.150 0.0889 0.2236 -0.6162 + 514TIP3 H120411 2.489 6.107 8.203 -0.5219 0.4832 -0.6769 + 514TIP3 H220412 2.559 6.135 8.072 0.1003 -0.0481 -0.4627 + 515TIP3 OH220413 3.190 5.945 2.705 -0.1488 0.5038 0.5979 + 515TIP3 H120414 3.248 5.877 2.671 -1.1382 -0.3599 0.5623 + 515TIP3 H220415 3.223 5.962 2.793 0.2813 0.1659 0.5084 + 516TIP3 OH220416 6.475 6.433 1.193 0.1013 0.2881 -0.3689 + 516TIP3 H120417 6.519 6.503 1.242 1.2019 0.6686 -1.8360 + 516TIP3 H220418 6.382 6.451 1.205 0.3617 1.6040 -0.1463 + 517TIP3 OH220419 1.896 3.457 8.234 -0.3679 0.5224 0.5767 + 517TIP3 H120420 1.889 3.365 8.211 1.0691 0.5791 -0.2029 + 517TIP3 H220421 1.806 3.487 8.244 -0.8917 -0.6141 -0.6010 + 518TIP3 OH220422 6.659 5.455 2.681 0.1380 -0.7073 -0.1729 + 518TIP3 H120423 6.634 5.468 2.589 -1.5713 -0.1745 0.3314 + 518TIP3 H220424 6.725 5.522 2.697 -1.5282 1.0751 -0.3091 + 519TIP3 OH220425 5.450 2.838 2.290 -0.8993 0.2118 -0.0299 + 519TIP3 H120426 5.414 2.915 2.334 -0.1612 0.1049 0.7903 + 519TIP3 H220427 5.391 2.766 2.314 -1.5957 0.5123 -0.8070 + 520TIP3 OH220428 4.166 2.537 2.980 -0.5553 0.1879 -0.5506 + 520TIP3 H120429 4.104 2.553 3.051 -0.5294 2.5667 -0.9827 + 520TIP3 H220430 4.141 2.451 2.945 -2.7919 0.5110 0.1009 + 521TIP3 OH220431 1.893 6.095 2.528 0.0991 -0.4318 0.1465 + 521TIP3 H120432 1.858 6.153 2.596 -0.0953 0.8872 -1.0310 + 521TIP3 H220433 1.957 6.149 2.481 0.9064 -1.6103 -0.1566 + 522TIP3 OH220434 0.070 6.115 1.428 -0.0653 -0.6721 -0.3528 + 522TIP3 H120435 -0.006 6.158 1.390 -0.3871 -0.9440 -0.0203 + 522TIP3 H220436 0.060 6.023 1.404 1.6409 -0.3351 -2.7962 + 523TIP3 OH220437 3.317 3.432 3.079 0.3612 -0.6301 -0.7051 + 523TIP3 H120438 3.309 3.526 3.064 -1.7858 -0.0277 2.9327 + 523TIP3 H220439 3.320 3.393 2.992 -1.8515 2.6189 -2.4075 + 524TIP3 OH220440 5.054 1.509 7.609 -0.2067 -0.5192 0.0837 + 524TIP3 H120441 5.006 1.487 7.528 -1.2137 1.8302 -0.0352 + 524TIP3 H220442 5.125 1.445 7.612 -1.2258 -1.8510 -1.6720 + 525TIP3 OH220443 1.678 4.826 2.679 0.1253 0.6559 -0.4205 + 525TIP3 H120444 1.614 4.785 2.621 -0.4470 -0.6120 1.0558 + 525TIP3 H220445 1.728 4.754 2.716 -1.0863 1.1565 2.4484 + 526TIP3 OH220446 0.726 5.900 0.878 0.1009 0.4169 -0.4293 + 526TIP3 H120447 0.787 5.968 0.907 2.0690 -0.1669 -2.8563 + 526TIP3 H220448 0.770 5.818 0.900 -1.8010 -0.1627 1.5604 + 527TIP3 OH220449 6.634 4.947 0.837 -0.3834 0.0482 0.0159 + 527TIP3 H120450 6.672 4.864 0.808 -0.1059 -0.1810 0.9703 + 527TIP3 H220451 6.561 4.962 0.778 0.0820 -0.4400 -0.7122 + 528TIP3 OH220452 2.340 0.018 9.322 0.7822 -0.3003 0.2665 + 528TIP3 H120453 2.326 0.041 9.230 -3.0997 -0.5339 0.6420 + 528TIP3 H220454 2.367 -0.074 9.320 1.9394 0.0420 -0.6508 + 529TIP3 OH220455 6.515 1.572 1.494 -0.1355 0.2187 0.3997 + 529TIP3 H120456 6.520 1.546 1.402 0.7825 1.1735 0.1510 + 529TIP3 H220457 6.525 1.491 1.543 -1.2475 -0.3817 -0.3354 + 530TIP3 OH220458 0.762 6.248 6.856 -0.0594 0.4161 -0.2359 + 530TIP3 H120459 0.694 6.300 6.813 -1.3238 -0.0115 1.1666 + 530TIP3 H220460 0.805 6.201 6.785 -0.4969 1.5206 -1.2667 + 531TIP3 OH220461 5.062 0.567 9.911 0.2332 -0.6573 0.2484 + 531TIP3 H120462 4.983 0.573 9.965 -0.8026 0.3762 -1.2968 + 531TIP3 H220463 5.104 0.653 9.921 -0.2730 -0.2433 -0.9809 + 532TIP3 OH220464 2.148 5.522 2.148 -0.0919 -0.5189 0.3403 + 532TIP3 H120465 2.084 5.499 2.215 0.1280 -0.7440 0.4765 + 532TIP3 H220466 2.096 5.533 2.068 -0.7929 2.7295 1.1090 + 533TIP3 OH220467 2.572 3.373 9.990 -0.4879 0.3212 0.1900 + 533TIP3 H120468 2.493 3.355 10.041 -0.1182 -1.6181 0.1647 + 533TIP3 H220469 2.547 3.355 9.900 -0.2348 0.4940 0.0840 + 534TIP3 OH220470 1.580 2.731 7.181 0.2502 0.4832 0.6314 + 534TIP3 H120471 1.500 2.779 7.205 0.1710 0.0951 1.1404 + 534TIP3 H220472 1.548 2.649 7.144 0.3961 0.6917 0.0246 + 535TIP3 OH220473 5.488 4.564 0.694 -0.4361 -0.4974 0.6990 + 535TIP3 H120474 5.436 4.527 0.765 -0.4209 -1.2976 0.3146 + 535TIP3 H220475 5.550 4.494 0.672 0.6197 0.3414 0.9703 + 536TIP3 OH220476 3.231 4.756 2.248 -0.2582 -0.2960 -0.4871 + 536TIP3 H120477 3.193 4.697 2.313 0.8211 0.6755 1.1143 + 536TIP3 H220478 3.173 4.832 2.248 -0.9155 -0.7786 -1.5722 + 537TIP3 OH220479 1.458 5.233 8.390 -0.2364 -0.4435 -0.2392 + 537TIP3 H120480 1.414 5.294 8.331 -2.0679 -2.1203 -0.7130 + 537TIP3 H220481 1.439 5.267 8.478 0.8058 0.9444 -0.5110 + 538TIP3 OH220482 0.475 0.143 9.957 -0.3883 -0.2777 -0.1609 + 538TIP3 H120483 0.452 0.186 9.875 1.4441 -0.0686 -0.5953 + 538TIP3 H220484 0.415 0.068 9.961 -2.2135 1.0831 -0.3990 + 539TIP3 OH220485 3.361 6.403 7.371 0.6344 0.0875 0.9688 + 539TIP3 H120486 3.447 6.432 7.342 0.7911 -0.4550 0.8830 + 539TIP3 H220487 3.353 6.434 7.461 1.3863 -0.8404 1.3711 + 540TIP3 OH220488 1.639 3.434 6.763 -0.0569 0.8137 -0.6505 + 540TIP3 H120489 1.556 3.415 6.806 -0.2864 -0.1729 -1.4741 + 540TIP3 H220490 1.622 3.419 6.670 0.5929 2.2789 -1.0330 + 541TIP3 OH220491 5.024 2.999 8.370 -0.2371 -0.5605 -0.2412 + 541TIP3 H120492 5.068 3.076 8.405 0.3110 -2.1237 2.8762 + 541TIP3 H220493 5.061 2.987 8.282 1.2411 1.4440 0.0610 + 542TIP3 OH220494 3.895 5.057 7.274 0.2139 -0.0552 0.9746 + 542TIP3 H120495 3.935 5.144 7.271 -1.7133 0.8482 -0.6778 + 542TIP3 H220496 3.853 5.052 7.360 0.4207 0.6103 1.1189 + 543TIP3 OH220497 2.114 0.375 6.975 -0.0655 -0.0905 0.1078 + 543TIP3 H120498 2.114 0.421 7.059 -0.5802 -1.8890 1.1516 + 543TIP3 H220499 2.177 0.304 6.987 0.4088 0.0616 -1.3080 + 544TIP3 OH220500 4.339 3.152 0.610 0.3042 0.2851 0.6254 + 544TIP3 H120501 4.355 3.246 0.619 -1.4037 0.5628 1.0899 + 544TIP3 H220502 4.383 3.128 0.528 0.9267 1.4296 0.5974 + 545TIP3 OH220503 3.912 2.069 2.428 -0.7405 -0.2394 0.2859 + 545TIP3 H120504 3.914 2.164 2.442 -3.2265 -0.0541 -0.1075 + 545TIP3 H220505 3.871 2.034 2.508 -0.5471 -0.9072 0.1025 + 546TIP3 OH220506 1.760 2.658 7.478 -0.0643 -0.1557 -0.1401 + 546TIP3 H120507 1.762 2.604 7.399 0.3093 -0.4458 0.0623 + 546TIP3 H220508 1.801 2.740 7.453 1.5526 -0.8297 0.1673 + 547TIP3 OH220509 4.748 0.929 7.003 0.3061 0.2564 -1.0522 + 547TIP3 H120510 4.829 0.972 6.975 0.4111 -0.9803 -2.8119 + 547TIP3 H220511 4.765 0.836 6.989 -1.2269 -0.0675 -0.8987 + 548TIP3 OH220512 0.295 6.378 2.932 -0.3238 0.1636 0.5056 + 548TIP3 H120513 0.289 6.345 3.022 -2.5407 -0.8565 0.0419 + 548TIP3 H220514 0.311 6.301 2.879 -2.2294 0.2491 -0.2580 + 549TIP3 OH220515 5.328 3.728 2.435 -0.3417 -0.1208 -0.2804 + 549TIP3 H120516 5.272 3.673 2.381 0.7690 0.4688 -2.1066 + 549TIP3 H220517 5.404 3.746 2.380 0.7204 0.7317 1.3994 + 550TIP3 OH220518 3.677 3.375 9.165 -0.0217 -0.5765 -0.3606 + 550TIP3 H120519 3.613 3.307 9.143 -0.5151 -0.1743 -0.1782 + 550TIP3 H220520 3.706 3.408 9.080 -0.2287 -0.5977 -0.4410 + 551TIP3 OH220521 5.289 1.246 2.788 -0.6201 -0.5188 0.5205 + 551TIP3 H120522 5.256 1.215 2.704 -0.7208 1.4431 -0.2365 + 551TIP3 H220523 5.267 1.177 2.850 0.2957 -2.4461 -1.2055 + 552TIP3 OH220524 6.523 2.483 0.662 0.0458 0.7972 0.0868 + 552TIP3 H120525 6.549 2.462 0.573 -0.1549 0.1180 0.1765 + 552TIP3 H220526 6.432 2.513 0.654 -1.6527 -3.4290 0.4366 + 553TIP3 OH220527 0.821 2.103 0.539 0.1962 0.0276 0.3603 + 553TIP3 H120528 0.865 2.096 0.624 -0.0794 0.1653 0.5134 + 553TIP3 H220529 0.833 2.194 0.513 0.8609 -0.1746 -0.0639 + 554TIP3 OH220530 1.446 6.541 7.527 0.0916 -0.7653 -0.1862 + 554TIP3 H120531 1.478 6.452 7.544 0.4819 -0.6786 -0.4701 + 554TIP3 H220532 1.367 6.548 7.582 -1.2448 -2.0860 -1.8369 + 555TIP3 OH220533 3.548 4.885 1.118 -0.4548 0.1666 -0.5308 + 555TIP3 H120534 3.567 4.813 1.177 -0.0313 -0.4572 -1.4033 + 555TIP3 H220535 3.618 4.949 1.134 -1.3136 0.8115 0.8637 + 556TIP3 OH220536 0.175 4.465 9.492 -0.1820 -0.2704 -0.5322 + 556TIP3 H120537 0.182 4.559 9.478 -1.1099 -0.2401 -0.8409 + 556TIP3 H220538 0.192 4.453 9.586 0.3169 0.1537 -0.5652 + 557TIP3 OH220539 1.441 5.338 6.743 0.3268 -0.1193 0.0989 + 557TIP3 H120540 1.496 5.260 6.752 -0.9219 -1.1645 -1.0205 + 557TIP3 H220541 1.400 5.330 6.657 -0.6164 1.2706 0.3780 + 558TIP3 OH220542 2.684 2.137 2.435 -0.3947 0.6484 0.0991 + 558TIP3 H120543 2.721 2.198 2.499 1.9255 -1.2929 0.7291 + 558TIP3 H220544 2.652 2.064 2.487 1.3769 -0.8881 -0.8347 + 559TIP3 OH220545 2.827 5.158 8.575 -0.3392 0.5246 -0.0301 + 559TIP3 H120546 2.922 5.151 8.568 -0.1994 1.3785 0.8317 + 559TIP3 H220547 2.796 5.165 8.484 0.2747 -1.2090 -0.4043 + 560TIP3 OH220548 1.381 6.524 9.556 0.2007 0.3657 0.1642 + 560TIP3 H120549 1.447 6.544 9.489 -0.5363 -0.4500 -0.8428 + 560TIP3 H220550 1.343 6.609 9.578 -0.7574 0.4977 -1.7734 + 561TIP3 OH220551 6.129 3.983 7.997 0.0999 -0.4377 -0.3625 + 561TIP3 H120552 6.136 3.912 7.933 0.7881 -0.5257 -0.2010 + 561TIP3 H220553 6.075 4.049 7.953 -3.1276 -2.2246 0.5709 + 562TIP3 OH220554 0.740 1.447 2.812 -0.1053 0.3970 -0.2475 + 562TIP3 H120555 0.775 1.373 2.862 1.4877 1.8560 0.9648 + 562TIP3 H220556 0.714 1.410 2.728 -0.4503 -1.7082 0.7164 + 563TIP3 OH220557 4.037 5.639 1.612 -0.3677 -0.3857 0.3413 + 563TIP3 H120558 4.047 5.694 1.535 -1.6080 1.8562 1.6690 + 563TIP3 H220559 3.954 5.594 1.600 -0.5259 -0.0910 0.3395 + 564TIP3 OH220560 0.549 4.391 2.931 0.2406 0.6327 -0.1224 + 564TIP3 H120561 0.614 4.377 3.000 -0.7761 -1.6007 0.4550 + 564TIP3 H220562 0.594 4.367 2.850 0.0089 -1.5446 0.3391 + 565TIP3 OH220563 6.368 6.020 1.634 0.0522 0.4120 -0.1525 + 565TIP3 H120564 6.294 6.076 1.612 -0.1005 1.1580 2.0233 + 565TIP3 H220565 6.445 6.077 1.629 0.4353 -0.1667 -1.6187 + 566TIP3 OH220566 6.539 5.427 8.074 0.1391 0.2254 0.4348 + 566TIP3 H120567 6.598 5.498 8.048 1.9037 0.0916 3.6354 + 566TIP3 H220568 6.572 5.350 8.028 0.5673 0.7391 -0.1394 + 567TIP3 OH220569 5.385 1.846 0.522 -0.1855 0.4166 0.2437 + 567TIP3 H120570 5.475 1.832 0.490 -0.6618 -0.5911 -0.7299 + 567TIP3 H220571 5.396 1.888 0.607 1.2778 -1.3830 1.0120 + 568TIP3 OH220572 1.850 4.306 7.382 -0.0186 -0.2258 0.1414 + 568TIP3 H120573 1.763 4.306 7.423 -0.4449 1.0695 -0.6997 + 568TIP3 H220574 1.886 4.221 7.404 -0.3427 0.2335 2.9451 + 569TIP3 OH220575 6.089 0.308 7.954 -0.0218 -0.3722 0.0891 + 569TIP3 H120576 6.100 0.220 7.990 1.9391 -0.0906 0.2833 + 569TIP3 H220577 6.105 0.298 7.860 -1.8053 -0.5291 -0.2344 + 570TIP3 OH220578 0.913 0.450 7.955 -0.6915 0.4592 0.3980 + 570TIP3 H120579 0.899 0.539 7.988 0.7777 0.1622 2.0011 + 570TIP3 H220580 0.991 0.420 8.001 -0.4969 -1.2683 -0.9626 + 571TIP3 OH220581 0.432 6.447 2.155 0.6433 0.0182 -0.8693 + 571TIP3 H120582 0.417 6.364 2.110 -0.2375 0.2115 -0.9448 + 571TIP3 H220583 0.495 6.426 2.224 -0.5292 -0.9795 -0.0779 + 572TIP3 OH220584 1.348 3.737 9.415 -0.6187 0.1179 -0.5338 + 572TIP3 H120585 1.419 3.673 9.418 -1.5638 -0.9618 -0.2964 + 572TIP3 H220586 1.343 3.763 9.323 1.7963 2.2829 -0.1748 + 573TIP3 OH220587 6.562 5.752 7.535 -0.0219 0.1816 -0.8275 + 573TIP3 H120588 6.574 5.735 7.628 -0.8881 -0.7393 -0.8648 + 573TIP3 H220589 6.645 5.789 7.506 0.3881 0.1081 0.2294 + 574TIP3 OH220590 0.144 3.266 0.956 -0.2683 0.0380 -0.9198 + 574TIP3 H120591 0.145 3.171 0.946 -1.3438 -0.1953 0.7813 + 574TIP3 H220592 0.221 3.286 1.009 -0.1141 0.1052 -1.1674 + 575TIP3 OH220593 5.792 1.722 8.827 -0.1446 0.1089 -0.4488 + 575TIP3 H120594 5.833 1.636 8.835 0.7527 0.6631 1.3328 + 575TIP3 H220595 5.850 1.781 8.875 -1.6143 1.4267 -0.2142 + 576TIP3 OH220596 0.588 6.029 0.229 -0.0554 0.4734 0.1421 + 576TIP3 H120597 0.604 5.959 0.165 0.5042 0.4871 0.2654 + 576TIP3 H220598 0.493 6.028 0.241 -0.1566 0.3890 -0.6025 + 577TIP3 OH220599 3.345 1.730 9.426 -0.0203 -0.7270 0.1750 + 577TIP3 H120600 3.254 1.758 9.416 -0.6015 -2.3402 0.6404 + 577TIP3 H220601 3.342 1.664 9.495 1.7079 0.0557 1.0452 + 578TIP3 OH220602 3.721 0.547 7.085 0.1693 0.2921 -0.1318 + 578TIP3 H120603 3.688 0.524 6.998 -0.9855 0.2386 0.3154 + 578TIP3 H220604 3.707 0.641 7.093 0.5669 0.3530 -0.1207 + 579TIP3 OH220605 2.803 4.371 1.655 -0.2437 -0.3623 -0.1633 + 579TIP3 H120606 2.774 4.373 1.564 0.6634 -0.2984 -0.4634 + 579TIP3 H220607 2.725 4.394 1.706 -0.7052 -0.1867 -0.9347 + 580TIP3 OH220608 6.105 1.679 2.666 -0.4633 -0.8614 -0.2030 + 580TIP3 H120609 6.152 1.622 2.727 -1.5081 -1.7657 -0.2082 + 580TIP3 H220610 6.061 1.742 2.722 -1.3913 -1.6675 0.0034 + 581TIP3 OH220611 6.046 4.708 1.963 0.1333 -0.1641 -0.0363 + 581TIP3 H120612 6.081 4.780 2.017 1.9345 -0.5572 -0.6267 + 581TIP3 H220613 5.973 4.674 2.014 -0.5258 1.8338 0.4378 + 582TIP3 OH220614 3.622 0.637 7.630 -0.0405 0.6666 0.3779 + 582TIP3 H120615 3.652 0.671 7.546 -0.1698 0.0226 0.0683 + 582TIP3 H220616 3.644 0.544 7.628 2.3561 1.0674 2.0869 + 583TIP3 OH220617 0.915 5.582 9.374 0.6824 0.0023 -0.0342 + 583TIP3 H120618 0.920 5.624 9.460 0.3070 -1.3401 0.6702 + 583TIP3 H220619 0.822 5.580 9.353 0.1066 -4.0446 1.8761 + 584TIP3 OH220620 1.338 5.680 0.897 -0.4155 0.2167 -0.1269 + 584TIP3 H120621 1.278 5.715 0.832 -0.5844 3.4585 1.5667 + 584TIP3 H220622 1.292 5.688 0.981 1.6208 1.1219 1.0007 + 585TIP3 OH220623 6.490 4.949 8.650 -0.3468 -0.0639 0.1104 + 585TIP3 H120624 6.442 4.907 8.579 3.4098 -2.7323 -1.1478 + 585TIP3 H220625 6.514 5.035 8.615 -3.9363 1.3744 0.8054 + 586TIP3 OH220626 1.813 0.004 7.925 0.5758 -0.4218 -0.6869 + 586TIP3 H120627 1.810 0.069 7.854 0.0863 -0.1225 -0.3996 + 586TIP3 H220628 1.806 -0.080 7.881 -1.6785 -0.1871 -0.8927 + 587TIP3 OH220629 1.174 3.464 0.548 -0.1121 -0.1199 0.2966 + 587TIP3 H120630 1.212 3.394 0.495 0.3776 -1.0884 1.8947 + 587TIP3 H220631 1.233 3.539 0.534 1.0568 -0.9043 0.8746 + 588TIP3 OH220632 0.791 2.510 2.430 0.4745 -0.0920 -0.5636 + 588TIP3 H120633 0.725 2.495 2.497 -1.3689 1.6856 -1.8406 + 588TIP3 H220634 0.874 2.508 2.476 -0.7073 1.0001 1.7677 + 589TIP3 OH220635 5.350 4.418 0.872 -0.0999 0.4701 0.3124 + 589TIP3 H120636 5.263 4.432 0.835 -0.0155 1.5102 0.4677 + 589TIP3 H220637 5.345 4.454 0.960 0.2304 -0.3231 0.6675 + 590TIP3 OH220638 3.688 1.653 2.677 0.0646 -0.3404 0.6851 + 590TIP3 H120639 3.751 1.589 2.643 -0.1238 0.1952 -0.6930 + 590TIP3 H220640 3.727 1.683 2.759 4.0150 3.3135 -2.0868 + 591TIP3 OH220641 3.246 0.491 9.151 -0.0742 0.3879 0.0945 + 591TIP3 H120642 3.319 0.450 9.197 -0.0279 0.6554 0.2639 + 591TIP3 H220643 3.247 0.451 9.064 1.2911 1.5374 -0.4566 + 592TIP3 OH220644 5.249 4.995 2.680 -0.1020 0.2033 -0.3467 + 592TIP3 H120645 5.264 5.086 2.656 0.6779 0.4065 0.8264 + 592TIP3 H220646 5.250 4.947 2.597 0.6879 1.1007 -0.8678 + 593TIP3 OH220647 3.764 5.174 7.977 0.6719 0.2778 0.3403 + 593TIP3 H120648 3.669 5.170 7.987 0.6714 -0.6944 0.0530 + 593TIP3 H220649 3.779 5.249 7.920 0.1679 1.1887 1.3762 + 594TIP3 OH220650 2.569 3.503 1.767 0.5618 -0.1084 -0.1077 + 594TIP3 H120651 2.654 3.547 1.765 -0.0679 1.1306 -0.9728 + 594TIP3 H220652 2.578 3.437 1.836 2.3409 -0.2796 -0.4630 + 595TIP3 OH220653 3.067 1.308 2.040 -0.5105 0.2929 -0.0271 + 595TIP3 H120654 3.027 1.223 2.020 1.3876 -1.1050 1.7706 + 595TIP3 H220655 3.082 1.348 1.954 0.6291 -2.2081 -1.0767 + 596TIP3 OH220656 5.692 4.691 6.719 0.2798 0.1435 -0.9893 + 596TIP3 H120657 5.699 4.780 6.686 -1.4086 0.0701 -1.6541 + 596TIP3 H220658 5.602 4.685 6.753 1.1895 -0.5199 1.5012 + 597TIP3 OH220659 0.538 1.238 1.782 0.0065 -0.0149 0.0553 + 597TIP3 H120660 0.474 1.229 1.711 -0.5602 -1.0717 0.6774 + 597TIP3 H220661 0.485 1.259 1.859 0.7322 2.7472 -0.0722 + 598TIP3 OH220662 0.224 0.995 9.744 0.4919 0.1455 0.1952 + 598TIP3 H120663 0.137 0.962 9.765 0.2701 -0.1714 -1.1174 + 598TIP3 H220664 0.235 0.977 9.651 1.9151 0.3031 0.3051 + 599TIP3 OH220665 3.185 2.251 2.731 -0.1407 -0.3406 -0.0349 + 599TIP3 H120666 3.226 2.252 2.817 -1.3249 0.4279 0.5290 + 599TIP3 H220667 3.118 2.184 2.737 -2.5626 1.9958 0.8037 + 600TIP3 OH220668 3.483 6.558 9.356 0.6427 0.3555 0.1762 + 600TIP3 H120669 3.572 6.578 9.386 0.3088 0.1233 1.3338 + 600TIP3 H220670 3.472 6.465 9.373 1.1698 -0.3404 -2.6197 + 601TIP3 OH220671 6.007 2.142 7.582 -0.0337 0.5540 -0.1915 + 601TIP3 H120672 6.007 2.070 7.518 -0.3708 0.3305 0.0546 + 601TIP3 H220673 5.969 2.216 7.535 -1.0881 0.1557 -0.0035 + 602TIP3 OH220674 4.236 5.124 2.142 0.9184 0.4025 -0.1285 + 602TIP3 H120675 4.260 5.185 2.072 1.8683 0.6615 0.4003 + 602TIP3 H220676 4.297 5.145 2.213 -0.2171 0.3417 0.8909 + 603TIP3 OH220677 0.792 1.862 0.363 0.0300 -0.1277 -0.0756 + 603TIP3 H120678 0.698 1.869 0.348 0.0843 1.3150 0.1583 + 603TIP3 H220679 0.810 1.919 0.437 0.8828 -1.5669 0.8755 + 604TIP3 OH220680 2.757 6.421 1.097 -0.1586 -0.1264 -0.2055 + 604TIP3 H120681 2.736 6.509 1.131 1.8619 -0.5430 2.4362 + 604TIP3 H220682 2.672 6.378 1.090 -0.9715 1.0386 1.5347 + 605TIP3 OH220683 3.844 1.005 0.305 0.2428 -0.4103 -0.3933 + 605TIP3 H120684 3.808 0.983 0.391 -0.5126 0.6707 -0.4087 + 605TIP3 H220685 3.771 1.046 0.259 0.7602 -0.6123 -1.4086 + 606TIP3 OH220686 3.179 3.635 8.281 -0.1104 -0.0087 -0.1056 + 606TIP3 H120687 3.228 3.697 8.227 2.3332 -0.7190 1.1488 + 606TIP3 H220688 3.160 3.684 8.361 0.3672 -0.3469 0.2213 + 607TIP3 OH220689 2.134 3.349 2.944 -0.2955 -0.5273 -0.4753 + 607TIP3 H120690 2.190 3.405 2.890 -0.4493 -0.7591 -0.8821 + 607TIP3 H220691 2.058 3.404 2.965 0.6335 0.2171 1.1290 + 608TIP3 OH220692 6.200 6.532 1.972 -0.4137 -0.0027 -0.1721 + 608TIP3 H120693 6.294 6.524 1.961 -0.6696 -0.5547 -2.4849 + 608TIP3 H220694 6.186 6.526 2.067 1.7502 -1.0224 0.1360 + 609TIP3 OH220695 3.455 3.065 7.951 0.4683 -0.1594 -0.3965 + 609TIP3 H120696 3.498 3.131 7.896 0.2245 -0.4326 -0.9213 + 609TIP3 H220697 3.449 3.106 8.037 1.1237 0.1623 -0.4976 + 610TIP3 OH220698 5.058 4.991 2.455 -0.2201 -0.2023 0.3687 + 610TIP3 H120699 5.085 4.992 2.363 -1.1061 -0.7661 0.0894 + 610TIP3 H220700 4.982 5.048 2.458 0.0277 0.1061 0.8301 + 611TIP3 OH220701 2.158 3.217 9.114 0.3901 -0.3311 0.1109 + 611TIP3 H120702 2.198 3.259 9.191 0.5939 -0.4714 0.0815 + 611TIP3 H220703 2.226 3.161 9.079 1.3090 1.8066 -1.8290 + 612TIP3 OH220704 6.222 4.300 8.898 0.0713 0.1493 0.3803 + 612TIP3 H120705 6.213 4.326 8.806 0.4475 -1.7017 -0.2283 + 612TIP3 H220706 6.136 4.267 8.922 0.3323 -0.6305 0.2579 + 613TIP3 OH220707 5.427 3.387 2.885 -0.2830 -0.2137 0.0648 + 613TIP3 H120708 5.451 3.440 2.809 1.3268 -2.5595 -1.1923 + 613TIP3 H220709 5.339 3.416 2.907 0.8826 3.7342 0.2608 + 614TIP3 OH220710 3.471 1.367 3.289 -0.1393 -0.6668 -0.3432 + 614TIP3 H120711 3.522 1.304 3.341 0.7470 0.3926 0.1120 + 614TIP3 H220712 3.409 1.313 3.240 0.5987 -1.8954 0.0316 + 615TIP3 OH220713 1.434 1.942 2.605 -1.0834 -0.0041 0.2455 + 615TIP3 H120714 1.469 1.956 2.693 1.4740 -1.7439 -0.3703 + 615TIP3 H220715 1.452 2.024 2.558 -2.0476 0.7660 1.1798 + 616TIP3 OH220716 1.312 0.597 1.566 -0.0323 0.1547 -0.4264 + 616TIP3 H120717 1.305 0.503 1.584 0.8163 0.2339 0.4271 + 616TIP3 H220718 1.283 0.639 1.647 1.6922 0.5731 0.0216 + 617TIP3 OH220719 6.088 1.414 2.353 0.4854 -0.3046 -0.2362 + 617TIP3 H120720 6.111 1.376 2.437 1.4533 -1.4712 -0.9924 + 617TIP3 H220721 6.091 1.508 2.368 2.1597 -0.4641 0.6659 + 618TIP3 OH220722 4.835 3.234 0.077 -0.0349 0.8290 -0.3781 + 618TIP3 H120723 4.778 3.192 0.141 0.7061 -1.0375 -0.8636 + 618TIP3 H220724 4.802 3.205 -0.008 1.7491 -0.5351 -0.6592 + 619TIP3 OH220725 6.397 1.453 8.273 -0.3725 0.5504 0.7325 + 619TIP3 H120726 6.432 1.393 8.339 1.2998 2.8032 2.0677 + 619TIP3 H220727 6.474 1.502 8.243 -1.5913 1.7208 -0.5997 + 620TIP3 OH220728 5.144 1.242 1.075 -0.3680 -0.2151 -0.3076 + 620TIP3 H120729 5.073 1.187 1.110 -0.0872 0.3704 1.2700 + 620TIP3 H220730 5.137 1.231 0.980 -1.9892 -0.8877 -0.1616 + 621TIP3 OH220731 1.600 2.592 0.065 -0.2436 0.0039 -0.1362 + 621TIP3 H120732 1.557 2.577 0.149 0.8608 1.7585 0.7989 + 621TIP3 H220733 1.530 2.623 0.007 -0.7419 0.2152 0.5673 + 622TIP3 OH220734 6.461 6.225 8.164 0.0002 0.1857 0.6992 + 622TIP3 H120735 6.520 6.152 8.181 -1.6677 -1.1814 0.9447 + 622TIP3 H220736 6.493 6.265 8.084 1.4619 -0.2653 1.0410 + 623TIP3 OH220737 3.220 5.753 1.331 0.4859 -0.2013 -0.3637 + 623TIP3 H120738 3.287 5.708 1.382 3.3644 0.9955 -2.7487 + 623TIP3 H220739 3.200 5.693 1.259 2.8680 1.2738 -2.4335 + 624TIP3 OH220740 5.469 5.656 8.637 -0.5736 0.7589 -0.6460 + 624TIP3 H120741 5.516 5.624 8.560 -2.2366 -0.4041 -1.2426 + 624TIP3 H220742 5.536 5.699 8.691 1.2343 -1.1816 -1.2252 + 625TIP3 OH220743 4.303 4.117 8.737 -0.0636 -0.4491 0.2720 + 625TIP3 H120744 4.365 4.164 8.792 -1.1361 0.2674 0.9038 + 625TIP3 H220745 4.229 4.177 8.727 -0.4532 -1.0876 -0.8646 + 626TIP3 OH220746 0.860 1.225 1.210 0.3012 0.1512 0.3111 + 626TIP3 H120747 0.919 1.198 1.140 1.7469 0.6037 1.3204 + 626TIP3 H220748 0.813 1.301 1.174 -0.0946 -0.5448 -0.6871 + 627TIP3 OH220749 1.161 0.127 0.347 0.5222 0.0258 0.1891 + 627TIP3 H120750 1.190 0.036 0.337 2.4652 0.4426 1.5180 + 627TIP3 H220751 1.065 0.121 0.344 0.5634 -2.1746 0.9265 + 628TIP3 OH220752 5.289 3.670 9.557 0.5896 0.3783 0.6187 + 628TIP3 H120753 5.303 3.715 9.474 0.4113 -1.2942 -0.3629 + 628TIP3 H220754 5.201 3.633 9.549 0.7491 -0.1845 1.3598 + 629TIP3 OH220755 1.622 4.971 0.034 -0.5825 0.0121 0.4645 + 629TIP3 H120756 1.643 4.879 0.049 -1.1175 -0.2111 -0.1110 + 629TIP3 H220757 1.674 5.019 0.099 0.9245 -0.5781 -0.2549 + 630TIP3 OH220758 3.026 0.280 6.658 0.1481 -0.2975 -0.2306 + 630TIP3 H120759 3.090 0.238 6.717 2.3473 1.1018 -1.4873 + 630TIP3 H220760 3.058 0.260 6.570 -0.0204 2.0233 -0.8739 + 631TIP3 OH220761 4.189 4.961 7.202 -0.0485 -0.1316 -0.1186 + 631TIP3 H120762 4.209 5.053 7.182 1.1211 -0.0126 1.4165 + 631TIP3 H220763 4.270 4.914 7.180 -0.6150 -0.8050 -0.8131 + 632TIP3 OH220764 1.581 1.223 1.829 -0.1191 0.0423 0.4846 + 632TIP3 H120765 1.531 1.194 1.906 -1.4283 -0.6684 -0.5847 + 632TIP3 H220766 1.514 1.245 1.764 0.9655 -0.4066 -0.8278 + 633TIP3 OH220767 4.227 0.252 8.323 0.3981 -0.6571 -0.5372 + 633TIP3 H120768 4.292 0.214 8.383 0.1475 1.1328 0.9561 + 633TIP3 H220769 4.247 0.345 8.321 -1.7750 -0.1182 -0.4262 + 634TIP3 OH220770 6.462 6.098 8.556 0.0912 -0.2467 0.1716 + 634TIP3 H120771 6.373 6.067 8.572 -1.1143 2.6560 -0.2629 + 634TIP3 H220772 6.517 6.040 8.608 -2.0597 -1.9255 0.7403 + 635TIP3 OH220773 5.015 3.513 8.656 0.0931 0.6063 -0.0165 + 635TIP3 H120774 4.944 3.577 8.659 1.1185 1.7896 -0.0731 + 635TIP3 H220775 4.987 3.449 8.590 -2.0522 -0.4159 1.7522 + 636TIP3 OH220776 1.076 1.995 9.830 -0.3154 0.5207 0.1571 + 636TIP3 H120777 1.048 1.926 9.891 1.2932 1.5963 2.2483 + 636TIP3 H220778 1.162 2.021 9.861 0.1738 1.8180 -2.0651 + 637TIP3 OH220779 3.882 2.300 6.909 -0.1402 -0.1066 0.7886 + 637TIP3 H120780 3.886 2.215 6.866 -1.9934 -1.1845 2.5586 + 637TIP3 H220781 3.940 2.292 6.984 -0.2319 0.2576 0.9014 + 638TIP3 OH220782 5.735 1.316 9.035 -0.0416 0.6029 0.1504 + 638TIP3 H120783 5.693 1.293 9.118 1.4571 0.6059 0.9429 + 638TIP3 H220784 5.818 1.355 9.061 0.3390 0.8421 -1.3630 + 639TIP3 OH220785 1.530 6.097 2.103 0.2577 -0.0759 -0.0485 + 639TIP3 H120786 1.571 6.144 2.176 -1.2988 -0.3139 1.0188 + 639TIP3 H220787 1.436 6.101 2.121 -0.0697 -1.4725 -1.2271 + 640TIP3 OH220788 5.732 6.463 9.649 -0.3873 -0.2137 -0.3067 + 640TIP3 H120789 5.770 6.465 9.737 1.3018 -1.9318 -0.9284 + 640TIP3 H220790 5.647 6.423 9.660 -1.3733 2.0222 0.8701 + 641TIP3 OH220791 5.972 3.201 9.391 0.0075 -0.4454 -0.2177 + 641TIP3 H120792 5.919 3.267 9.436 -0.7638 -0.8561 -0.5004 + 641TIP3 H220793 5.938 3.117 9.423 0.2176 -0.7216 -0.7021 + 642TIP3 OH220794 6.598 0.874 8.406 -0.3851 -0.0067 0.3917 + 642TIP3 H120795 6.519 0.823 8.424 -0.2108 -0.3530 0.1956 + 642TIP3 H220796 6.576 0.930 8.332 -0.8786 0.8964 1.2005 + 643TIP3 OH220797 0.435 3.297 2.777 -0.3940 -0.3878 0.7073 + 643TIP3 H120798 0.459 3.389 2.767 -0.1241 -0.6594 -1.4740 + 643TIP3 H220799 0.469 3.273 2.864 0.9178 1.1419 0.6644 + 644TIP3 OH220800 5.981 1.438 0.496 -0.9853 0.0248 0.4709 + 644TIP3 H120801 5.939 1.449 0.411 -1.4598 0.1619 0.7179 + 644TIP3 H220802 6.011 1.526 0.520 0.1449 -0.1910 -0.0472 + 645TIP3 OH220803 3.112 1.608 9.196 -0.3132 0.4040 0.4077 + 645TIP3 H120804 3.062 1.599 9.116 0.8539 0.4689 -0.3579 + 645TIP3 H220805 3.105 1.523 9.240 -1.2336 0.4803 0.4117 + 646TIP3 OH220806 6.284 1.165 8.194 0.1252 0.2415 0.5326 + 646TIP3 H120807 6.354 1.218 8.232 0.4932 -0.0976 0.3382 + 646TIP3 H220808 6.204 1.214 8.213 0.6325 2.1542 -1.7363 + 647TIP3 OH220809 4.426 2.417 7.631 0.5182 0.2446 -0.1705 + 647TIP3 H120810 4.412 2.488 7.569 -1.5088 0.5843 0.5727 + 647TIP3 H220811 4.451 2.461 7.713 -0.9196 0.1719 0.3415 + 648TIP3 OH220812 5.802 4.728 8.343 0.1684 0.4570 0.2587 + 648TIP3 H120813 5.864 4.687 8.284 0.9724 0.5615 0.9998 + 648TIP3 H220814 5.755 4.655 8.384 -0.9597 0.4084 -1.0767 + 649TIP3 OH220815 0.735 6.139 0.716 -0.3120 -0.3573 0.0785 + 649TIP3 H120816 0.650 6.150 0.757 -1.2586 -0.2723 -1.8044 + 649TIP3 H220817 0.769 6.228 0.704 0.2331 -0.4040 1.1427 + 650TIP3 OH220818 0.581 5.114 8.912 0.5460 0.5147 -0.4191 + 650TIP3 H120819 0.584 5.054 8.839 -0.1003 0.6503 -0.5623 + 650TIP3 H220820 0.488 5.135 8.923 0.5911 0.2545 0.6319 + 651TIP3 OH220821 2.863 2.531 7.659 -0.4098 -0.3009 -0.0333 + 651TIP3 H120822 2.833 2.533 7.568 -0.4873 -0.9535 -0.0274 + 651TIP3 H220823 2.819 2.455 7.696 1.1182 -1.1780 0.0294 + 652TIP3 OH220824 1.505 6.290 1.206 0.2414 -0.2267 0.0218 + 652TIP3 H120825 1.449 6.255 1.275 1.4724 -0.5487 0.8955 + 652TIP3 H220826 1.448 6.298 1.130 -0.5712 -2.2079 0.3699 + 653TIP3 OH220827 0.875 5.938 1.922 0.2056 -0.1813 -0.1508 + 653TIP3 H120828 0.919 5.960 2.004 -0.4832 0.6097 0.0134 + 653TIP3 H220829 0.924 5.986 1.855 1.6425 -1.9143 -0.4185 + 654TIP3 OH220830 5.539 4.027 9.433 0.4225 -0.0812 -0.0118 + 654TIP3 H120831 5.548 3.973 9.511 0.3616 0.4075 0.3420 + 654TIP3 H220832 5.545 4.117 9.465 -2.3464 0.2471 -0.1549 + 655TIP3 OH220833 1.779 2.279 9.439 -0.1236 -0.3141 -0.2142 + 655TIP3 H120834 1.863 2.237 9.457 0.5716 1.0811 0.0092 + 655TIP3 H220835 1.746 2.302 9.526 -0.7621 -0.8946 -0.3011 + 656TIP3 OH220836 3.515 3.871 7.966 -0.0354 -0.6309 0.4686 + 656TIP3 H120837 3.601 3.832 7.951 0.9063 0.8014 1.8013 + 656TIP3 H220838 3.456 3.796 7.974 1.3825 -1.7347 1.0995 + 657TIP3 OH220839 0.812 4.675 0.856 -0.3051 -0.1525 -0.0285 + 657TIP3 H120840 0.793 4.719 0.939 -1.1859 3.5877 -1.9736 + 657TIP3 H220841 0.750 4.714 0.794 1.1036 -1.8857 -2.7060 + 658TIP3 OH220842 0.039 1.145 8.308 0.2006 -0.1614 0.3899 + 658TIP3 H120843 0.095 1.165 8.383 -0.1571 -2.0255 1.2129 + 658TIP3 H220844 0.063 1.056 8.284 -0.5228 -0.0044 -0.9768 + 659TIP3 OH220845 4.350 6.177 2.133 -0.0461 -0.0866 0.3292 + 659TIP3 H120846 4.376 6.101 2.184 0.8166 1.5728 2.5121 + 659TIP3 H220847 4.359 6.251 2.193 -1.5767 1.6776 -1.4521 + 660TIP3 OH220848 4.959 0.954 9.435 0.0020 0.1417 0.0798 + 660TIP3 H120849 4.883 0.985 9.386 1.0530 2.0605 -0.4220 + 660TIP3 H220850 4.983 0.872 9.392 -0.1303 0.9192 -1.5670 + 661TIP3 OH220851 0.548 1.915 9.550 0.0142 0.1341 -0.2199 + 661TIP3 H120852 0.482 1.848 9.570 0.2521 -1.5307 -4.0742 + 661TIP3 H220853 0.592 1.931 9.633 -2.3215 -1.9389 1.5921 + 662TIP3 OH220854 0.967 3.072 1.035 0.1690 0.2751 -0.0279 + 662TIP3 H120855 0.878 3.043 1.054 0.1667 -0.4480 -1.0639 + 662TIP3 H220856 0.957 3.155 0.989 0.0110 -0.0174 -0.5232 + 663TIP3 OH220857 2.917 1.602 8.972 -0.0841 -0.1631 -0.0599 + 663TIP3 H120858 2.840 1.643 8.932 0.6347 1.4127 0.0944 + 663TIP3 H220859 2.980 1.593 8.900 -0.3583 -1.3918 -0.1723 + 664TIP3 OH220860 4.159 2.667 1.966 0.0612 -0.2411 0.4962 + 664TIP3 H120861 4.130 2.682 2.056 1.4830 -0.8979 1.0874 + 664TIP3 H220862 4.197 2.579 1.968 -1.2102 -0.8662 -1.0992 + 665TIP3 OH220863 1.070 2.029 7.647 0.2030 0.5198 -0.4417 + 665TIP3 H120864 1.035 1.942 7.628 0.6350 -0.1375 1.5574 + 665TIP3 H220865 1.095 2.064 7.561 -1.0053 -0.8617 -1.4002 + 666TIP3 OH220866 3.719 3.652 8.484 0.3802 0.1955 0.1785 + 666TIP3 H120867 3.787 3.711 8.450 0.1406 0.5453 0.3016 + 666TIP3 H220868 3.648 3.711 8.510 0.1693 -0.1452 0.3684 + 667TIP3 OH220869 4.013 3.089 8.680 -0.5478 0.1523 -0.7153 + 667TIP3 H120870 4.061 3.056 8.756 -0.6993 0.9681 -0.2586 + 667TIP3 H220871 4.070 3.067 8.606 0.9035 1.7201 -0.1320 + 668TIP3 OH220872 4.366 3.908 0.806 0.0521 -0.3178 -0.1334 + 668TIP3 H120873 4.408 3.954 0.878 1.0896 -2.2603 0.5838 + 668TIP3 H220874 4.287 3.871 0.843 -0.4984 0.3992 -0.5645 + 669TIP3 OH220875 2.029 2.655 9.785 -0.0964 0.0088 0.7360 + 669TIP3 H120876 1.953 2.603 9.811 0.6773 -0.7992 1.4805 + 669TIP3 H220877 2.017 2.740 9.828 -0.2267 -0.3646 1.4527 + 670TIP3 OH220878 3.672 1.683 8.090 0.2341 -0.0100 0.0012 + 670TIP3 H120879 3.698 1.775 8.095 -0.6667 0.2115 1.0660 + 670TIP3 H220880 3.680 1.651 8.179 0.9934 -1.1079 -0.4522 + 671TIP3 OH220881 4.313 2.488 0.834 0.3377 -0.0179 -0.1635 + 671TIP3 H120882 4.388 2.513 0.780 -0.5252 0.5908 -1.1202 + 671TIP3 H220883 4.237 2.518 0.785 -0.5291 -0.3003 0.9596 + 672TIP3 OH220884 5.213 1.110 7.857 -0.4300 0.2380 0.2928 + 672TIP3 H120885 5.278 1.171 7.892 0.5748 -0.7503 0.1873 + 672TIP3 H220886 5.202 1.137 7.766 -0.9770 1.0702 0.5933 + 673TIP3 OH220887 4.708 0.832 1.349 0.3698 0.6298 -0.1372 + 673TIP3 H120888 4.721 0.748 1.393 1.9339 0.4072 -0.9413 + 673TIP3 H220889 4.707 0.897 1.419 1.9705 0.1993 0.3322 + 674TIP3 OH220890 0.283 0.670 7.927 0.2930 0.4159 0.1749 + 674TIP3 H120891 0.337 0.631 7.996 -0.2563 -1.8171 -0.5774 + 674TIP3 H220892 0.327 0.645 7.845 1.2408 3.4656 -0.3865 + 675TIP3 OH220893 3.099 2.607 9.450 1.1189 0.1299 0.2410 + 675TIP3 H120894 3.083 2.589 9.543 -0.0924 -0.0976 0.0094 + 675TIP3 H220895 3.081 2.525 9.405 -2.1553 1.1330 -0.5742 + 676TIP3 OH220896 5.747 2.700 1.067 0.3030 0.2195 -0.5119 + 676TIP3 H120897 5.792 2.669 1.145 2.9730 0.8576 -1.6735 + 676TIP3 H220898 5.724 2.621 1.019 -0.9319 -0.1545 0.6272 + 677TIP3 OH220899 0.519 2.355 8.717 -0.0096 0.2037 -0.0127 + 677TIP3 H120900 0.501 2.387 8.805 -0.8965 -0.9269 0.2406 + 677TIP3 H220901 0.606 2.315 8.723 -1.0465 -2.0931 1.0417 + 678TIP3 OH220902 4.669 5.559 7.462 0.4698 0.2620 0.0013 + 678TIP3 H120903 4.749 5.530 7.418 0.3711 0.2436 -0.1650 + 678TIP3 H220904 4.612 5.590 7.391 -0.5027 -1.6257 -0.1106 + 679TIP3 OH220905 2.088 1.105 2.478 0.2544 0.3585 0.0960 + 679TIP3 H120906 1.997 1.075 2.485 0.8939 -2.0065 -0.9259 + 679TIP3 H220907 2.101 1.159 2.557 -1.8123 0.2281 0.5869 + 680TIP3 OH220908 4.769 2.054 7.511 -0.2807 0.7741 -0.6539 + 680TIP3 H120909 4.689 2.086 7.551 -0.1053 -1.6818 1.9809 + 680TIP3 H220910 4.740 1.986 7.450 -0.2395 0.5545 -0.4270 + 681TIP3 OH220911 4.110 5.586 9.510 0.0914 0.3175 -0.7522 + 681TIP3 H120912 4.106 5.640 9.590 -3.3020 0.0706 -0.6050 + 681TIP3 H220913 4.112 5.649 9.439 -2.8305 0.8030 -0.5447 + 682TIP3 OH220914 5.461 1.985 1.823 -0.5875 -0.0831 -0.4729 + 682TIP3 H120915 5.520 1.944 1.887 -0.6685 -0.5509 -0.6922 + 682TIP3 H220916 5.510 1.983 1.741 -0.7011 0.0141 -0.5430 + 683TIP3 OH220917 4.832 6.524 7.065 -0.0699 0.1382 -0.1452 + 683TIP3 H120918 4.756 6.480 7.026 0.1889 1.2869 -2.0805 + 683TIP3 H220919 4.901 6.457 7.065 -0.7873 -0.6389 0.7906 + 684TIP3 OH220920 0.188 0.783 8.993 -0.2961 -0.3296 0.7854 + 684TIP3 H120921 0.122 0.731 9.040 0.4259 0.1279 2.4011 + 684TIP3 H220922 0.142 0.864 8.970 -0.6381 -0.5145 0.8131 + 685TIP3 OH220923 1.652 3.363 9.002 0.1736 -1.0962 0.3031 + 685TIP3 H120924 1.616 3.279 8.974 0.3858 -1.4181 0.9877 + 685TIP3 H220925 1.717 3.341 9.069 -0.8063 -0.3206 1.5667 + 686TIP3 OH220926 0.838 5.676 1.856 -0.4920 -0.4922 -0.0560 + 686TIP3 H120927 0.904 5.619 1.897 0.5660 0.4755 -0.3550 + 686TIP3 H220928 0.881 5.761 1.848 -1.5422 -0.0094 -0.9108 + 687TIP3 OH220929 1.229 3.811 1.311 -0.4333 -0.7095 0.4878 + 687TIP3 H120930 1.218 3.766 1.227 -2.3499 -0.5925 0.6218 + 687TIP3 H220931 1.152 3.785 1.362 -1.1532 1.9509 0.9186 + 688TIP3 OH220932 2.181 1.613 1.180 0.6872 0.1287 -0.3379 + 688TIP3 H120933 2.249 1.547 1.164 0.5363 -0.1717 0.2258 + 688TIP3 H220934 2.198 1.682 1.116 1.7363 0.2120 0.0152 + 689TIP3 OH220935 5.343 4.136 8.784 -0.1576 -0.6969 -0.2912 + 689TIP3 H120936 5.249 4.154 8.790 -0.2415 0.1541 -2.9026 + 689TIP3 H220937 5.349 4.041 8.798 -0.9174 -0.3583 3.2953 + 690TIP3 OH220938 2.277 1.690 7.087 0.1473 -0.4166 0.5555 + 690TIP3 H120939 2.292 1.751 7.015 -2.3085 -0.5528 -0.1434 + 690TIP3 H220940 2.340 1.619 7.072 1.5044 0.8385 0.1204 + 691TIP3 OH220941 6.424 6.475 7.235 0.3390 -0.1951 -0.4958 + 691TIP3 H120942 6.364 6.539 7.196 1.0521 0.1614 -1.0267 + 691TIP3 H220943 6.496 6.469 7.173 0.2710 -1.5479 -0.4613 + 692TIP3 OH220944 1.290 4.879 0.805 0.0129 -0.3302 0.2529 + 692TIP3 H120945 1.339 4.957 0.832 -0.3045 0.6024 -1.6702 + 692TIP3 H220946 1.357 4.817 0.777 0.2689 -0.8005 1.8175 + 693TIP3 OH220947 2.997 6.694 2.144 0.4217 0.0565 0.1204 + 693TIP3 H120948 2.979 6.779 2.183 0.2452 -0.9062 2.2321 + 693TIP3 H220949 3.077 6.664 2.186 1.3016 -0.2475 -1.6467 + 694TIP3 OH220950 4.860 3.768 9.314 0.7524 0.2733 -0.4553 + 694TIP3 H120951 4.767 3.746 9.304 0.7765 -0.3070 0.4470 + 694TIP3 H220952 4.860 3.848 9.367 0.7660 -0.1157 0.1523 + 695TIP3 OH220953 5.619 4.737 0.859 -0.2559 -0.0148 0.3314 + 695TIP3 H120954 5.588 4.827 0.862 -2.0059 -0.6016 1.0574 + 695TIP3 H220955 5.616 4.713 0.767 -0.6735 0.3849 0.2392 + 696TIP3 OH220956 3.195 4.434 8.655 -0.0391 -0.0588 -0.2036 + 696TIP3 H120957 3.210 4.528 8.661 0.2086 -0.1368 0.4151 + 696TIP3 H220958 3.112 4.426 8.606 0.0986 0.4630 -0.5298 + 697TIP3 OH220959 0.107 3.142 7.821 0.5617 -0.2676 -0.4174 + 697TIP3 H120960 0.031 3.186 7.860 2.6776 3.2032 0.1854 + 697TIP3 H220961 0.094 3.150 7.727 0.4225 0.8263 -0.3184 + 698TIP3 OH220962 3.225 0.378 9.604 -0.5225 -0.1094 0.4645 + 698TIP3 H120963 3.151 0.439 9.599 0.0780 0.6064 -0.0267 + 698TIP3 H220964 3.247 0.359 9.512 -0.2597 -0.5186 0.6073 + 699TIP3 OH220965 4.917 0.728 0.162 0.1948 -0.6984 0.4742 + 699TIP3 H120966 4.930 0.691 0.250 -3.3689 -1.8874 0.6465 + 699TIP3 H220967 4.878 0.814 0.178 -1.6838 -1.4416 0.1553 + 700TIP3 OH220968 5.880 1.064 2.308 0.2427 0.3132 -0.0792 + 700TIP3 H120969 5.820 1.074 2.234 1.3862 0.6204 -1.0021 + 700TIP3 H220970 5.874 1.147 2.355 -0.8141 -0.0447 0.4408 + 701TIP3 OH220971 4.277 4.594 8.612 -0.3131 -0.1582 0.4148 + 701TIP3 H120972 4.358 4.582 8.562 0.1258 -0.3883 1.1607 + 701TIP3 H220973 4.237 4.673 8.576 0.5162 0.2554 0.3922 + 702TIP3 OH220974 3.847 2.396 0.843 0.8452 0.0424 -0.3158 + 702TIP3 H120975 3.774 2.351 0.886 0.9865 0.1967 0.0870 + 702TIP3 H220976 3.807 2.473 0.801 0.4305 -0.9440 -1.8309 + 703TIP3 OH220977 1.792 1.910 8.483 0.0907 0.4877 -0.0484 + 703TIP3 H120978 1.725 1.874 8.425 0.1638 0.5650 -0.1814 + 703TIP3 H220979 1.759 1.893 8.571 -0.4025 1.0729 -0.1116 + 704TIP3 OH220980 1.941 4.279 0.654 0.2818 0.1770 -0.7101 + 704TIP3 H120981 1.971 4.190 0.669 0.0752 0.5833 2.9023 + 704TIP3 H220982 1.847 4.276 0.668 0.0398 0.7473 -2.0306 + 705TIP3 OH220983 0.467 5.196 1.486 -0.2474 0.4324 0.6152 + 705TIP3 H120984 0.504 5.279 1.455 -2.2991 2.0685 2.2656 + 705TIP3 H220985 0.531 5.164 1.550 0.6144 0.6554 -0.1101 + 706TIP3 OH220986 0.993 6.550 9.543 0.4737 0.3597 -0.7558 + 706TIP3 H120987 0.904 6.583 9.548 0.3915 -0.0179 0.6983 + 706TIP3 H220988 1.032 6.596 9.469 -1.2905 -0.4085 -2.2341 + 707TIP3 OH220989 6.415 4.375 0.026 -0.0161 -0.1191 0.5593 + 707TIP3 H120990 6.413 4.282 0.003 2.5320 -0.4187 1.2473 + 707TIP3 H220991 6.437 4.377 0.119 -1.7057 1.2000 0.9861 + 708TIP3 OH220992 2.945 6.573 9.503 0.7350 0.4212 0.4167 + 708TIP3 H120993 2.981 6.645 9.554 1.0588 0.2640 0.4130 + 708TIP3 H220994 3.021 6.535 9.458 0.5613 0.0962 0.3972 + 709TIP3 OH220995 1.902 2.056 1.075 0.3780 -0.1243 -0.5281 + 709TIP3 H120996 1.930 2.102 0.996 1.3373 2.5869 1.2643 + 709TIP3 H220997 1.809 2.077 1.083 1.1748 3.4065 1.2849 + 710TIP3 OH220998 5.706 6.657 2.918 0.0680 -0.2649 0.0851 + 710TIP3 H120999 5.737 6.746 2.937 -0.8329 0.0597 0.0576 + 710TIP3 H221000 5.648 6.635 2.991 -0.1724 -0.6021 -0.2054 + 711TIP3 OH221001 3.446 0.944 6.947 -0.5446 0.3521 0.5836 + 711TIP3 H121002 3.357 0.922 6.971 0.0590 -1.9980 0.8541 + 711TIP3 H221003 3.454 0.917 6.856 0.0882 -0.0760 0.7626 + 712TIP3 OH221004 0.587 4.991 8.669 0.1459 -0.3921 -0.0026 + 712TIP3 H121005 0.532 5.022 8.597 -1.3694 -0.1308 1.2113 + 712TIP3 H221006 0.663 4.952 8.626 -1.6675 -2.1662 -1.8238 + 713TIP3 OH221007 3.101 1.029 2.805 0.4182 0.2394 -0.1074 + 713TIP3 H121008 3.111 0.953 2.747 0.9915 -0.3539 0.7272 + 713TIP3 H221009 3.008 1.030 2.826 0.6314 -1.2270 1.1176 + 714TIP3 OH221010 4.539 0.710 9.755 0.6061 0.1710 -0.3653 + 714TIP3 H121011 4.590 0.783 9.719 -0.4976 1.7122 1.0145 + 714TIP3 H221012 4.585 0.684 9.834 0.5448 -0.0736 -0.4084 + 715TIP3 OH221013 2.054 2.702 0.836 -0.3645 0.4585 -0.3276 + 715TIP3 H121014 2.102 2.781 0.810 1.5545 -1.1949 -2.2149 + 715TIP3 H221015 2.098 2.673 0.916 -0.9288 1.1702 0.2458 + 716TIP3 OH221016 1.826 0.975 9.004 0.2742 -0.1315 -0.0689 + 716TIP3 H121017 1.848 0.912 9.072 0.3961 0.3968 0.3969 + 716TIP3 H221018 1.847 0.932 8.922 0.6071 -0.5907 0.2564 + 717TIP3 OH221019 3.690 6.034 2.478 0.5138 -0.1895 -0.2227 + 717TIP3 H121020 3.655 5.945 2.467 -0.4378 0.2297 -0.6849 + 717TIP3 H221021 3.750 6.045 2.404 0.0694 -0.1870 -0.5871 + 718TIP3 OH221022 3.964 4.764 9.654 -0.5860 0.5139 0.6384 + 718TIP3 H121023 4.044 4.813 9.637 0.1571 -1.1972 -1.1031 + 718TIP3 H221024 3.907 4.827 9.699 0.8502 2.4886 -0.1673 + 719TIP3 OH221025 0.724 1.954 0.804 -0.2082 0.2645 -0.5755 + 719TIP3 H121026 0.733 1.859 0.818 -0.8678 0.2418 -0.3060 + 719TIP3 H221027 0.791 1.992 0.861 -1.7117 0.0845 1.4272 + 720TIP3 OH221028 4.385 3.634 9.867 -0.5008 0.0622 -0.6935 + 720TIP3 H121029 4.308 3.662 9.916 0.2030 -1.0253 1.1534 + 720TIP3 H221030 4.459 3.673 9.913 0.1340 0.2790 -1.8457 + 721TIP3 OH221031 3.205 2.114 0.505 -0.3270 -0.0258 -0.5961 + 721TIP3 H121032 3.149 2.036 0.515 0.6255 -0.6414 0.1290 + 721TIP3 H221033 3.151 2.186 0.536 -1.2304 -0.3800 -1.2774 + 722TIP3 OH221034 3.538 2.894 6.888 -0.0062 -0.3089 0.1240 + 722TIP3 H121035 3.454 2.848 6.893 -0.2659 0.0226 -0.8469 + 722TIP3 H221036 3.524 2.961 6.821 1.0445 -0.2623 -0.0651 + 723TIP3 OH221037 1.188 4.058 1.553 -0.1155 0.0533 -0.0473 + 723TIP3 H121038 1.269 4.011 1.534 0.3561 0.4823 0.8399 + 723TIP3 H221039 1.216 4.146 1.575 -1.0053 0.8821 -1.9646 + 724TIP3 OH221040 4.041 1.855 1.702 -0.6115 -0.7873 -0.0210 + 724TIP3 H121041 4.035 1.779 1.761 3.3622 0.6181 2.5783 + 724TIP3 H221042 4.092 1.824 1.628 0.6968 -0.8041 0.8609 + 725TIP3 OH221043 2.789 3.234 7.854 -0.0029 -0.0793 -0.6548 + 725TIP3 H121044 2.738 3.255 7.932 -0.5719 -0.8217 -0.8224 + 725TIP3 H221045 2.731 3.180 7.800 -0.8111 2.9213 -3.0835 + 726TIP3 OH221046 4.167 5.807 7.309 0.3342 0.0521 0.7041 + 726TIP3 H121047 4.173 5.816 7.213 -2.3789 -1.3065 0.3251 + 726TIP3 H221048 4.134 5.892 7.338 -0.9639 -0.2241 0.1262 + 727TIP3 OH221049 4.460 1.011 9.961 -0.1557 0.1946 -0.4301 + 727TIP3 H121050 4.437 1.089 10.012 -0.0492 -0.3373 0.4547 + 727TIP3 H221051 4.383 0.954 9.969 0.6188 -0.7384 0.8526 + 728TIP3 OH221052 3.365 1.471 7.872 0.0059 -0.6832 -0.6435 + 728TIP3 H121053 3.286 1.452 7.820 1.2362 -0.8272 -2.5605 + 728TIP3 H221054 3.332 1.513 7.951 -1.9869 -0.4211 -1.5526 + 729TIP3 OH221055 6.401 4.561 7.667 0.0516 0.0400 -0.1628 + 729TIP3 H121056 6.430 4.487 7.720 -1.0872 0.2044 0.7380 + 729TIP3 H221057 6.476 4.620 7.665 0.5358 -0.5610 0.1960 + 730TIP3 OH221058 4.518 1.478 7.934 -0.1800 0.3371 -0.5119 + 730TIP3 H121059 4.549 1.554 7.884 -0.8062 -0.2204 -1.7922 + 730TIP3 H221060 4.450 1.439 7.879 -1.3447 0.0404 1.0525 + 731TIP3 OH221061 0.641 3.456 8.346 -0.3694 -0.2153 -0.2550 + 731TIP3 H121062 0.588 3.424 8.273 0.4135 -0.5385 -0.6912 + 731TIP3 H221063 0.728 3.467 8.309 -0.2767 0.9647 0.2853 + 732TIP3 OH221064 1.286 1.956 2.014 0.3302 0.4592 0.0711 + 732TIP3 H121065 1.250 1.936 2.100 0.8110 0.4694 0.2795 + 732TIP3 H221066 1.248 2.040 1.990 0.1208 0.4094 0.2266 + 733TIP3 OH221067 3.020 2.654 0.151 -0.4432 -0.1206 0.5745 + 733TIP3 H121068 3.050 2.590 0.087 -3.0943 0.1997 -1.1538 + 733TIP3 H221069 2.929 2.629 0.170 -0.1729 0.5549 3.3140 + 734TIP3 OH221070 1.534 4.386 9.005 0.2286 0.1165 0.0456 + 734TIP3 H121071 1.449 4.430 8.999 0.7423 0.9239 -2.9123 + 734TIP3 H221072 1.574 4.424 9.083 -0.8678 2.1444 -0.3026 + 735TIP3 OH221073 5.153 5.956 8.874 -0.5554 -0.4518 -0.0570 + 735TIP3 H121074 5.069 5.917 8.898 0.2598 -2.4900 -0.3057 + 735TIP3 H221075 5.167 5.928 8.784 0.1562 0.3068 -0.1937 + 736TIP3 OH221076 3.177 4.208 0.999 0.2705 0.2090 -0.1792 + 736TIP3 H121077 3.152 4.284 1.051 0.1920 0.1551 -0.1376 + 736TIP3 H221078 3.140 4.134 1.046 0.7390 0.1045 0.0257 + 737TIP3 OH221079 3.738 5.859 2.108 -0.2681 0.3503 0.3974 + 737TIP3 H121080 3.795 5.822 2.040 -0.1006 1.2570 0.0365 + 737TIP3 H221081 3.795 5.916 2.159 -0.8501 1.2974 0.0115 + 738TIP3 OH221082 6.366 4.021 9.171 0.1949 -0.1711 -0.1056 + 738TIP3 H121083 6.327 3.936 9.194 -0.5624 -0.1121 -1.0775 + 738TIP3 H221084 6.370 4.019 9.075 -2.1425 1.8543 -0.3427 + 739TIP3 OH221085 0.123 1.303 9.720 0.2681 0.1299 0.2375 + 739TIP3 H121086 0.179 1.230 9.747 0.2733 0.1065 0.1621 + 739TIP3 H221087 0.073 1.325 9.798 -1.0390 -1.1198 -0.2206 + 740TIP3 OH221088 3.943 4.118 2.162 0.2034 0.0039 0.2752 + 740TIP3 H121089 3.976 4.200 2.126 -1.3978 0.3794 -0.4379 + 740TIP3 H221090 3.979 4.049 2.106 0.3857 0.3375 -0.0168 + 741TIP3 OH221091 6.705 5.615 9.863 0.4333 0.2450 -0.3122 + 741TIP3 H121092 6.619 5.605 9.822 -0.2496 -1.1631 1.3163 + 741TIP3 H221093 6.744 5.527 9.857 -0.6367 -0.7263 3.8108 + 742TIP3 OH221094 4.564 0.753 7.895 0.1113 0.5092 0.0528 + 742TIP3 H121095 4.648 0.795 7.877 0.3658 0.1213 0.3259 + 742TIP3 H221096 4.557 0.752 7.990 0.3691 -0.5652 0.0698 + 743TIP3 OH221097 2.528 2.095 7.450 0.3873 -0.0043 0.7708 + 743TIP3 H121098 2.570 2.085 7.365 -2.2173 1.4363 -0.8146 + 743TIP3 H221099 2.504 2.005 7.476 1.1385 -0.4499 -0.0357 + 744TIP3 OH221100 5.580 2.425 0.038 -0.1717 0.3282 0.2327 + 744TIP3 H121101 5.581 2.435 0.133 -2.7737 0.6563 0.2852 + 744TIP3 H221102 5.586 2.514 0.003 -1.5137 0.4170 0.1791 + 745TIP3 OH221103 3.871 0.953 7.398 -0.4051 0.2294 0.0117 + 745TIP3 H121104 3.823 0.874 7.422 -1.9118 0.7386 -1.1769 + 745TIP3 H221105 3.955 0.921 7.365 -0.2262 -0.7294 1.3191 + 746TIP3 OH221106 0.341 3.203 9.337 0.4834 0.3933 0.0068 + 746TIP3 H121107 0.420 3.170 9.294 2.0116 2.2442 1.2142 + 746TIP3 H221108 0.317 3.281 9.287 -0.5408 -0.0541 -0.2445 + 747TIP3 OH221109 3.647 2.269 2.683 0.2221 0.0040 -0.4247 + 747TIP3 H121110 3.589 2.344 2.693 0.5236 0.0378 1.3430 + 747TIP3 H221111 3.681 2.252 2.771 1.8214 -0.8772 -1.1539 + 748TIP3 OH221112 1.985 4.575 9.460 0.2642 0.5822 0.9935 + 748TIP3 H121113 2.066 4.584 9.409 0.0767 0.5173 0.6824 + 748TIP3 H221114 2.015 4.561 9.550 0.5990 1.6667 1.0670 + 749TIP3 OH221115 3.229 2.463 3.179 0.1032 -0.6505 0.0329 + 749TIP3 H121116 3.288 2.495 3.247 1.6048 -2.1050 -0.5133 + 749TIP3 H221117 3.214 2.371 3.202 -1.9208 -0.3319 0.1063 + 750TIP3 OH221118 0.129 0.546 1.925 -0.3771 -0.3229 0.1663 + 750TIP3 H121119 0.189 0.474 1.904 -0.3371 -0.3642 0.4183 + 750TIP3 H221120 0.119 0.594 1.843 1.3227 0.6790 0.4785 + 751TIP3 OH221121 0.794 6.302 7.459 -0.5524 0.3779 -0.3276 + 751TIP3 H121122 0.748 6.386 7.453 -0.4917 0.4094 -0.3571 + 751TIP3 H221123 0.885 6.324 7.439 -0.5161 0.3243 -0.2214 + 752TIP3 OH221124 5.983 5.978 8.060 -0.3827 0.0817 0.0667 + 752TIP3 H121125 5.963 5.907 8.121 2.4872 -1.9019 -1.0512 + 752TIP3 H221126 5.900 6.022 8.045 -2.0098 -2.1101 1.9957 + 753TIP3 OH221127 1.820 0.413 8.807 -0.7660 -0.8746 0.0514 + 753TIP3 H121128 1.911 0.421 8.780 -1.1438 -0.5603 -1.2373 + 753TIP3 H221129 1.817 0.451 8.895 0.2633 -0.5222 -0.0565 + 754TIP3 OH221130 6.363 0.030 7.405 -0.7267 -0.3975 -0.1427 + 754TIP3 H121131 6.269 0.017 7.421 -0.9214 0.4876 -0.5114 + 754TIP3 H221132 6.368 0.047 7.311 -0.6053 2.7347 0.3207 + 755TIP3 OH221133 3.590 2.334 7.534 -0.0303 0.2351 -0.3629 + 755TIP3 H121134 3.534 2.328 7.456 0.2150 -0.0678 -0.5185 + 755TIP3 H221135 3.622 2.424 7.533 0.0087 0.2209 -0.6415 + 756TIP3 OH221136 1.410 3.441 0.762 0.5142 0.4835 -0.5519 + 756TIP3 H121137 1.504 3.430 0.753 0.3550 -1.4116 -0.3118 + 756TIP3 H221138 1.388 3.515 0.704 2.0707 0.7043 -0.8911 + 757TIP3 OH221139 4.533 3.256 7.794 -0.6589 0.3797 0.5309 + 757TIP3 H121140 4.612 3.211 7.763 -0.1789 1.8216 -0.4460 + 757TIP3 H221141 4.478 3.186 7.830 0.4795 -0.8307 0.0057 + 758TIP3 OH221142 3.615 1.540 1.138 0.0455 0.3735 0.8784 + 758TIP3 H121143 3.688 1.539 1.200 1.1997 1.7562 -0.3687 + 758TIP3 H221144 3.554 1.605 1.174 0.6931 1.1480 0.6200 + 759TIP3 OH221145 5.608 1.765 0.713 -0.3518 -0.5809 -0.0318 + 759TIP3 H121146 5.665 1.841 0.717 0.7315 -1.4303 1.6730 + 759TIP3 H221147 5.558 1.768 0.795 -3.5058 0.6269 -1.8308 + 760TIP3 OH221148 5.796 0.482 7.834 0.1074 0.0532 0.0809 + 760TIP3 H121149 5.775 0.388 7.834 -0.2357 0.0715 -2.1220 + 760TIP3 H221150 5.838 0.497 7.918 -2.4805 -1.4559 1.7803 + 761TIP3 OH221151 4.617 4.857 1.418 -0.2823 -0.0971 -0.1382 + 761TIP3 H121152 4.546 4.919 1.399 1.6516 1.9928 -1.0181 + 761TIP3 H221153 4.576 4.788 1.470 -2.7813 1.4018 0.0136 + 762TIP3 OH221154 4.727 5.704 8.102 0.4505 0.3141 0.1267 + 762TIP3 H121155 4.656 5.738 8.156 0.5687 0.6567 0.0719 + 762TIP3 H221156 4.798 5.685 8.164 0.6344 0.8342 0.0806 + 763TIP3 OH221157 3.078 5.231 9.576 -0.3822 0.6954 -0.2383 + 763TIP3 H121158 3.119 5.300 9.628 0.5280 0.4748 -0.6521 + 763TIP3 H221159 3.140 5.158 9.579 -1.5692 -0.3206 0.6446 + 764TIP3 OH221160 3.824 5.531 9.004 -0.3290 0.3998 0.5010 + 764TIP3 H121161 3.861 5.600 9.060 0.8382 -0.7658 1.2127 + 764TIP3 H221162 3.900 5.480 8.975 -1.2011 -0.8438 0.3290 + 765TIP3 OH221163 2.690 3.743 7.569 0.4936 -0.0915 -0.4482 + 765TIP3 H121164 2.647 3.743 7.483 2.1379 -0.1946 -1.3187 + 765TIP3 H221165 2.660 3.662 7.611 0.0526 -0.2891 -1.1252 + 766TIP3 OH221166 1.682 5.214 6.666 0.4739 0.2744 0.1678 + 766TIP3 H121167 1.712 5.123 6.672 -3.9320 -1.3719 1.0809 + 766TIP3 H221168 1.676 5.231 6.572 -0.0688 -0.9996 -0.0486 + 767TIP3 OH221169 5.707 3.245 2.410 0.0618 0.3458 0.0308 + 767TIP3 H121170 5.793 3.211 2.437 0.2932 0.3902 -0.6436 + 767TIP3 H221171 5.667 3.275 2.492 1.0320 1.0969 0.2530 + 768TIP3 OH221172 5.290 3.005 7.653 0.3741 -0.3209 0.0021 + 768TIP3 H121173 5.344 2.958 7.717 -0.0441 -1.0596 -0.1812 + 768TIP3 H221174 5.204 3.010 7.692 0.1693 -0.5805 -0.4083 + 769TIP3 OH221175 3.275 4.776 8.278 -0.2532 0.1922 -0.9225 + 769TIP3 H121176 3.326 4.704 8.314 -1.0423 -0.6678 -1.4831 + 769TIP3 H221177 3.191 4.772 8.325 0.0184 1.3045 -0.3265 + 770TIP3 OH221178 2.648 5.241 8.342 -0.5278 -0.0518 0.1507 + 770TIP3 H121179 2.717 5.248 8.276 0.0664 -0.2673 0.7456 + 770TIP3 H221180 2.579 5.300 8.311 0.1285 0.5395 -0.1959 + 771TIP3 OH221181 2.745 2.852 7.855 -0.4029 -0.3071 -0.7528 + 771TIP3 H121182 2.690 2.923 7.822 -0.8257 -0.1200 0.2868 + 771TIP3 H221183 2.803 2.894 7.918 0.1464 -0.6961 -0.9961 + 772TIP3 OH221184 6.523 3.232 1.244 -0.3660 -0.4631 -0.1264 + 772TIP3 H121185 6.474 3.278 1.176 -0.0519 -0.0961 -0.1059 + 772TIP3 H221186 6.590 3.183 1.197 0.9019 1.0827 0.0230 + 773TIP3 OH221187 1.143 6.095 7.589 -0.4197 0.2304 0.2291 + 773TIP3 H121188 1.225 6.053 7.616 -0.3186 0.8138 0.8907 + 773TIP3 H221189 1.102 6.033 7.530 0.2601 -0.2954 0.2940 + 774TIP3 OH221190 0.698 4.231 0.083 -0.1081 -0.0906 0.2163 + 774TIP3 H121191 0.685 4.227 0.177 -0.1549 -1.4834 0.1759 + 774TIP3 H221192 0.674 4.144 0.052 0.9147 0.0069 -0.9397 + 775TIP3 OH221193 4.404 5.445 2.091 -0.0536 -0.0325 0.1840 + 775TIP3 H121194 4.309 5.429 2.088 -0.4468 2.1356 -0.6961 + 775TIP3 H221195 4.432 5.408 2.175 -1.7054 -0.5459 0.5485 + 776TIP3 OH221196 1.279 0.535 8.817 -0.1047 -1.2406 0.1613 + 776TIP3 H121197 1.255 0.470 8.751 -2.7156 -0.7803 0.5444 + 776TIP3 H221198 1.372 0.520 8.834 0.6133 -1.5526 -3.3881 + 777TIP3 OH221199 5.645 6.439 1.272 0.0909 -0.0182 -0.8836 + 777TIP3 H121200 5.654 6.403 1.360 0.4076 0.0653 -0.8798 + 777TIP3 H221201 5.685 6.373 1.215 -0.7040 -0.3806 -1.0387 + 778TIP3 OH221202 3.561 1.275 1.715 0.0595 -0.4732 0.1107 + 778TIP3 H121203 3.535 1.248 1.626 -0.2027 1.1047 -0.3170 + 778TIP3 H221204 3.652 1.246 1.722 0.4989 0.4912 -1.1761 + 779TIP3 OH221205 4.647 5.356 8.788 -0.2108 0.3024 0.8234 + 779TIP3 H121206 4.705 5.308 8.847 0.0477 0.4080 0.6574 + 779TIP3 H221207 4.705 5.414 8.739 -0.4143 0.1713 0.4243 + 780TIP3 OH221208 5.200 6.643 8.080 0.2127 -0.1232 0.1582 + 780TIP3 H121209 5.228 6.735 8.087 0.5616 -0.3017 1.2393 + 780TIP3 H221210 5.168 6.621 8.168 -0.7355 -0.7677 -0.3355 + 781TIP3 OH221211 3.343 0.321 9.346 0.8432 0.1440 -0.6798 + 781TIP3 H121212 3.277 0.266 9.303 -0.4671 1.0617 0.0670 + 781TIP3 H221213 3.419 0.264 9.357 -0.1568 -1.2362 -0.7219 + 782TIP3 OH221214 2.469 3.891 8.681 -0.0632 0.0276 0.1950 + 782TIP3 H121215 2.421 3.877 8.763 0.3751 1.8819 0.8342 + 782TIP3 H221216 2.407 3.868 8.612 -1.2602 0.6538 1.0300 + 783TIP3 OH221217 5.736 6.014 2.231 -0.0120 -0.3914 -0.3663 + 783TIP3 H121218 5.747 5.999 2.325 0.7226 -1.1588 -0.5621 + 783TIP3 H221219 5.694 5.935 2.198 -2.0213 0.6404 -0.4055 + 784TIP3 OH221220 5.797 4.325 9.012 0.2133 -0.4825 -0.2447 + 784TIP3 H121221 5.831 4.378 8.940 0.0604 -1.6272 -1.1900 + 784TIP3 H221222 5.722 4.278 8.974 -0.9182 0.1439 1.1192 + 785TIP3 OH221223 2.858 6.598 0.213 -0.3704 0.2825 0.2953 + 785TIP3 H121224 2.898 6.634 0.292 -0.9573 -1.1774 1.2943 + 785TIP3 H221225 2.901 6.514 0.200 -0.9803 0.0600 -0.3617 + 786TIP3 OH221226 0.375 3.250 8.684 -0.7879 -0.0691 -0.3536 + 786TIP3 H121227 0.358 3.270 8.776 0.1177 0.2880 -0.2573 + 786TIP3 H221228 0.424 3.167 8.687 0.3184 0.5624 -0.4278 + 787TIP3 OH221229 3.556 0.857 9.886 0.4512 0.0510 0.4598 + 787TIP3 H121230 3.536 0.772 9.849 0.3126 -0.2637 1.2376 + 787TIP3 H221231 3.506 0.919 9.833 -3.3967 -0.7346 2.7645 + 788TIP3 OH221232 0.621 1.184 0.287 0.0325 0.4256 0.2784 + 788TIP3 H121233 0.649 1.095 0.310 -0.3182 -0.3531 -2.0471 + 788TIP3 H221234 0.678 1.209 0.215 0.5004 2.3614 1.2668 + 789TIP3 OH221235 0.990 4.494 0.926 -0.6721 0.6324 0.1000 + 789TIP3 H121236 0.941 4.469 1.003 -1.9166 -0.2630 -0.9378 + 789TIP3 H221237 0.941 4.567 0.888 -1.4533 -0.4854 -1.1275 + 790TIP3 OH221238 3.546 5.963 8.501 0.3804 -0.2029 -0.4026 + 790TIP3 H121239 3.508 6.051 8.494 -0.3712 -0.2754 1.8654 + 790TIP3 H221240 3.471 5.905 8.509 0.5934 -0.2494 5.3664 + 791TIP3 OH221241 0.513 1.089 1.268 -0.8065 0.0190 -0.0104 + 791TIP3 H121242 0.453 1.119 1.336 -0.4563 -0.3293 0.4582 + 791TIP3 H221243 0.484 1.000 1.247 -0.1037 -0.3744 0.6404 + 792TIP3 OH221244 3.954 1.941 3.353 -0.3871 0.5097 0.5435 + 792TIP3 H121245 4.007 1.986 3.419 -1.8124 0.2803 1.9113 + 792TIP3 H221246 4.018 1.891 3.301 0.9197 1.8713 0.7781 + 793TIP3 OH221247 6.683 4.074 0.773 0.1846 0.1547 -0.0616 + 793TIP3 H121248 6.681 3.996 0.718 -0.2891 0.0543 0.0948 + 793TIP3 H221249 6.602 4.069 0.824 0.0883 0.8197 -0.1494 + 794TIP3 OH221250 3.292 1.678 2.317 -0.4495 -0.9637 -0.3091 + 794TIP3 H121251 3.374 1.724 2.303 -1.2442 -0.1702 -2.9579 + 794TIP3 H221252 3.254 1.719 2.395 0.9385 -0.2825 0.0323 + 795TIP3 OH221253 0.731 1.510 7.507 0.6671 0.5184 0.5978 + 795TIP3 H121254 0.659 1.558 7.466 0.8097 -0.0360 -0.3032 + 795TIP3 H221255 0.793 1.492 7.436 -0.2591 -2.6869 0.4532 + 796TIP3 OH221256 0.617 2.111 1.828 -0.5846 -0.4734 0.5778 + 796TIP3 H121257 0.563 2.120 1.750 -0.6028 -0.2479 0.6177 + 796TIP3 H221258 0.689 2.053 1.800 -1.3708 -1.5836 0.8025 + 797TIP3 OH221259 1.984 3.442 1.424 -0.6652 -0.3178 0.1067 + 797TIP3 H121260 2.063 3.478 1.464 -0.4630 1.9025 -2.0557 + 797TIP3 H221261 1.931 3.413 1.498 0.9778 0.6788 1.7689 + 798TIP3 OH221262 2.393 5.109 6.877 -0.1013 -0.5535 -0.0429 + 798TIP3 H121263 2.359 5.198 6.879 0.7316 -0.2350 1.0228 + 798TIP3 H221264 2.333 5.061 6.820 -0.8239 0.5789 -0.2540 + 799TIP3 OH221265 3.371 2.151 7.278 0.0279 -0.2402 0.3347 + 799TIP3 H121266 3.432 2.080 7.257 0.8517 0.9070 -1.3311 + 799TIP3 H221267 3.424 2.231 7.271 -1.0129 0.5990 1.6265 + 800TIP3 OH221268 5.700 2.864 2.532 0.0223 -0.3372 -0.2958 + 800TIP3 H121269 5.680 2.934 2.594 0.9900 0.7682 -1.1860 + 800TIP3 H221270 5.614 2.832 2.504 -0.4272 -0.5538 1.2471 + 801TIP3 OH221271 5.663 1.275 2.213 0.0964 -0.4445 0.5756 + 801TIP3 H121272 5.586 1.329 2.233 0.5790 0.9020 -0.9218 + 801TIP3 H221273 5.705 1.260 2.297 -1.5496 -0.8359 1.3646 + 802TIP3 OH221274 4.976 6.145 1.777 -0.1731 -1.1373 0.0835 + 802TIP3 H121275 5.052 6.170 1.724 -1.1359 1.4660 -0.1982 + 802TIP3 H221276 5.013 6.126 1.863 0.8141 0.3602 0.0337 + 803TIP3 OH221277 0.893 2.588 9.375 0.0414 0.0892 -0.0117 + 803TIP3 H121278 0.879 2.544 9.291 -0.6921 0.7318 -0.2289 + 803TIP3 H221279 0.865 2.523 9.440 -0.7649 0.1223 -0.3179 + 804TIP3 OH221280 2.889 1.919 7.912 0.1440 -0.7036 -0.6764 + 804TIP3 H121281 2.819 1.978 7.884 1.9057 1.2812 -1.2371 + 804TIP3 H221282 2.884 1.845 7.851 -0.0273 0.5463 -2.2551 + 805TIP3 OH221283 3.928 4.584 1.845 -0.0898 0.5713 -0.1214 + 805TIP3 H121284 3.979 4.654 1.884 -0.1111 0.7424 -0.3962 + 805TIP3 H221285 3.838 4.601 1.873 -0.1545 0.8819 -0.5116 + 806TIP3 OH221286 5.538 1.876 2.952 -0.4805 -0.4025 0.2510 + 806TIP3 H121287 5.554 1.809 2.886 -1.2941 0.1833 -0.5519 + 806TIP3 H221288 5.490 1.945 2.907 0.6997 0.9351 0.9621 + 807TIP3 OH221289 2.548 5.778 1.687 0.0085 -0.3787 -0.4313 + 807TIP3 H121290 2.513 5.863 1.658 -0.9923 -0.4589 0.4801 + 807TIP3 H221291 2.509 5.715 1.626 -1.4104 -0.4539 0.5027 + 808TIP3 OH221292 3.134 0.263 8.966 -0.9362 -0.4769 -0.2329 + 808TIP3 H121293 3.121 0.180 8.920 -2.4415 -0.9687 0.9746 + 808TIP3 H221294 3.183 0.239 9.045 2.3319 0.4745 -1.8271 + 809TIP3 OH221295 2.865 1.728 7.666 0.1926 -0.0859 -0.3443 + 809TIP3 H121296 2.844 1.659 7.729 0.7056 1.1758 1.3030 + 809TIP3 H221297 2.828 1.698 7.583 -0.3012 -1.9365 0.4987 + 810TIP3 OH221298 4.445 1.161 2.146 0.0113 0.0633 0.3729 + 810TIP3 H121299 4.508 1.226 2.177 1.4306 -1.0027 -0.1563 + 810TIP3 H221300 4.435 1.099 2.219 1.2313 -0.9196 -0.2506 + 811TIP3 OH221301 4.067 3.624 7.191 -0.9175 -0.3299 -0.5132 + 811TIP3 H121302 4.102 3.581 7.113 3.3893 1.4350 0.1732 + 811TIP3 H221303 4.004 3.687 7.158 1.4666 1.0172 -2.8140 + 812TIP3 OH221304 2.698 3.178 2.222 0.3683 -0.0818 -0.3138 + 812TIP3 H121305 2.679 3.110 2.287 -0.3352 -1.4222 -1.8567 + 812TIP3 H221306 2.675 3.260 2.266 -0.2148 -0.9468 1.0742 + 813TIP3 OH221307 5.935 3.963 2.550 0.3437 0.2548 -0.3800 + 813TIP3 H121308 5.919 4.057 2.548 -0.8219 0.0757 0.0828 + 813TIP3 H221309 6.026 3.954 2.520 1.0480 1.6648 1.1612 + 814TIP3 OH221310 0.815 3.671 7.800 0.0058 -0.6079 -0.4512 + 814TIP3 H121311 0.770 3.644 7.879 1.9416 0.5223 1.1403 + 814TIP3 H221312 0.866 3.595 7.773 -0.3534 -0.8689 -0.4007 + 815TIP3 OH221313 2.888 0.316 7.486 -0.1478 -0.5322 -0.1913 + 815TIP3 H121314 2.899 0.380 7.557 -1.9011 -0.9908 0.5629 + 815TIP3 H221315 2.805 0.341 7.445 -0.5357 -1.8965 -0.2979 + 816TIP3 OH221316 1.254 4.432 9.044 -0.1018 -0.1891 0.5096 + 816TIP3 H121317 1.211 4.430 9.130 -0.0705 -2.0369 0.5184 + 816TIP3 H221318 1.192 4.388 8.985 0.7966 -0.8915 0.0591 + 817TIP3 OH221319 5.878 2.098 1.492 -0.4729 0.4392 -0.2642 + 817TIP3 H121320 5.929 2.173 1.463 -2.4073 2.9169 2.2227 + 817TIP3 H221321 5.892 2.095 1.587 -0.2121 -2.6339 -0.2943 + 818TIP3 OH221322 2.464 4.971 8.179 0.6552 -0.7675 0.4483 + 818TIP3 H121323 2.412 5.016 8.245 1.2077 -1.1949 1.1927 + 818TIP3 H221324 2.549 4.957 8.220 1.5039 0.2437 -0.8697 + 819TIP3 OH221325 6.697 4.614 2.794 -0.3605 -0.5352 -0.6482 + 819TIP3 H121326 6.629 4.638 2.858 0.4402 -0.0968 0.0446 + 819TIP3 H221327 6.779 4.632 2.838 0.2206 -1.0628 -1.4912 + 820TIP3 OH221328 0.760 0.411 0.396 -0.0949 -0.1051 -0.4809 + 820TIP3 H121329 0.705 0.421 0.474 -0.7801 -0.0351 -0.9670 + 820TIP3 H221330 0.847 0.440 0.425 -0.5054 0.6380 0.0616 + 821TIP3 OH221331 3.076 2.468 2.942 -0.2699 -0.1008 -0.1650 + 821TIP3 H121332 2.991 2.424 2.953 -0.2041 -0.0666 0.4642 + 821TIP3 H221333 3.112 2.475 3.030 -0.7125 2.1054 -0.0905 + 822TIP3 OH221334 2.323 2.251 0.908 -0.5878 -0.2901 0.2629 + 822TIP3 H121335 2.263 2.298 0.966 1.6275 3.1227 0.0301 + 822TIP3 H221336 2.399 2.230 0.964 0.1238 -0.0142 -0.5714 + 823TIP3 OH221337 3.717 3.222 9.382 0.0863 0.0788 0.2531 + 823TIP3 H121338 3.724 3.307 9.340 0.6421 0.4748 1.1101 + 823TIP3 H221339 3.728 3.159 9.311 0.7465 0.7215 -0.2294 + 824TIP3 OH221340 5.784 5.388 0.244 0.5346 0.1281 -0.0393 + 824TIP3 H121341 5.814 5.478 0.254 -0.6518 0.5646 -0.1985 + 824TIP3 H221342 5.800 5.347 0.329 -0.9778 1.1524 0.7802 + 825TIP3 OH221343 2.195 6.485 7.584 0.2183 -0.9554 -0.5321 + 825TIP3 H121344 2.246 6.462 7.506 -2.1369 -0.1584 -2.3973 + 825TIP3 H221345 2.105 6.492 7.553 -0.6755 0.3158 2.0896 + 826TIP3 OH221346 4.240 1.902 1.247 -0.0219 -0.1161 0.1266 + 826TIP3 H121347 4.315 1.849 1.273 2.1406 1.4035 -2.5047 + 826TIP3 H221348 4.268 1.945 1.166 -3.4782 1.1663 -0.5455 + 827TIP3 OH221349 2.369 4.144 7.337 -0.0470 -0.2674 0.4431 + 827TIP3 H121350 2.380 4.058 7.378 -0.2102 -0.4103 0.1913 + 827TIP3 H221351 2.322 4.126 7.256 -0.4172 0.1048 0.5699 + 828TIP3 OH221352 2.996 3.740 9.925 0.3731 -0.2620 0.6325 + 828TIP3 H121353 2.978 3.649 9.950 -0.9122 0.2022 1.5167 + 828TIP3 H221354 2.918 3.767 9.877 0.6335 0.4524 0.5989 + 829TIP3 OH221355 1.684 3.106 1.044 0.0611 -0.3295 -0.6009 + 829TIP3 H121356 1.772 3.076 1.066 0.3385 1.1146 0.3767 + 829TIP3 H221357 1.630 3.028 1.050 0.6484 -0.6065 2.3997 + 830TIP3 OH221358 5.838 0.628 7.576 -0.2449 0.0344 -0.1598 + 830TIP3 H121359 5.811 0.574 7.502 0.7099 -1.6749 0.6688 + 830TIP3 H221360 5.811 0.579 7.653 -0.0555 1.1424 0.6434 + 831TIP3 OH221361 0.414 6.405 8.054 -0.6432 0.2296 0.0895 + 831TIP3 H121362 0.383 6.484 8.100 0.4558 0.9612 -0.4083 + 831TIP3 H221363 0.509 6.406 8.065 -0.6903 -1.7229 1.1531 + 832TIP3 OH221364 6.647 5.756 2.067 0.2570 -0.2612 0.6031 + 832TIP3 H121365 6.615 5.740 1.978 -0.3846 -0.1130 0.8041 + 832TIP3 H221366 6.570 5.743 2.123 1.1184 -2.7140 1.3915 + 833TIP3 OH221367 3.282 3.735 9.888 0.2180 0.0094 0.0983 + 833TIP3 H121368 3.364 3.751 9.936 0.4756 -0.4084 -0.1933 + 833TIP3 H221369 3.214 3.742 9.955 0.6561 -1.7972 0.8175 + 834TIP3 OH221370 1.583 2.907 8.162 -0.2735 0.3163 0.3435 + 834TIP3 H121371 1.659 2.855 8.138 -0.7433 -0.2447 0.0351 + 834TIP3 H221372 1.587 2.984 8.104 -0.9370 -0.6174 -1.0145 + 835TIP3 OH221373 0.908 3.238 0.072 0.4300 -0.0897 0.1211 + 835TIP3 H121374 0.985 3.258 0.018 -0.6901 -0.1173 -1.5487 + 835TIP3 H221375 0.840 3.297 0.040 0.1965 1.2825 2.8444 + 836TIP3 OH221376 4.141 5.488 8.212 0.1719 0.4012 0.0282 + 836TIP3 H121377 4.070 5.543 8.246 -0.7074 -0.8855 0.3443 + 836TIP3 H221378 4.211 5.497 8.277 -0.9210 -0.8259 1.4658 + 837TIP3 OH221379 3.546 1.562 2.129 0.1740 -0.3783 0.4331 + 837TIP3 H121380 3.572 1.531 2.042 0.2740 1.9666 -0.4526 + 837TIP3 H221381 3.588 1.648 2.137 -2.1759 0.7519 1.5919 + 838TIP3 OH221382 1.651 3.571 8.242 0.5361 0.0245 0.1460 + 838TIP3 H121383 1.647 3.666 8.247 0.0031 0.1271 -1.5636 + 838TIP3 H221384 1.570 3.541 8.284 1.0652 0.2592 1.3828 + 839TIP3 OH221385 6.271 3.122 7.855 -0.3398 0.9967 0.7657 + 839TIP3 H121386 6.223 3.111 7.773 0.5376 0.8379 0.2494 + 839TIP3 H221387 6.205 3.116 7.924 -1.0818 1.0623 0.0715 + 840TIP3 OH221388 0.757 1.971 7.584 0.0352 -0.3507 0.7687 + 840TIP3 H121389 0.833 1.921 7.552 0.5919 0.6454 0.4967 + 840TIP3 H221390 0.790 2.061 7.593 -0.8074 -0.1300 1.7494 + 841TIP3 OH221391 2.120 1.719 1.437 0.3867 0.0590 -0.5291 + 841TIP3 H121392 2.034 1.756 1.418 -0.4787 -1.2654 0.6010 + 841TIP3 H221393 2.152 1.686 1.353 -1.1224 -1.2338 -0.6341 + 842TIP3 OH221394 5.592 4.935 8.235 -0.1191 0.0752 -0.3894 + 842TIP3 H121395 5.652 4.875 8.280 0.3305 0.7566 -0.0591 + 842TIP3 H221396 5.534 4.878 8.184 0.4285 -0.6227 -0.2432 + 843TIP3 OH221397 3.597 3.950 6.625 0.4454 0.1552 -0.4852 + 843TIP3 H121398 3.645 4.001 6.560 1.6967 0.6036 0.7469 + 843TIP3 H221399 3.563 4.015 6.686 1.7979 -0.3988 0.9362 + 844TIP3 OH221400 5.592 4.145 8.270 0.0927 0.1323 -0.4754 + 844TIP3 H121401 5.616 4.071 8.213 -2.0422 0.4569 -1.9050 + 844TIP3 H221402 5.512 4.181 8.231 0.1098 2.1566 1.1630 + 845TIP3 OH221403 2.536 6.597 9.562 -0.0985 -0.4458 0.2076 + 845TIP3 H121404 2.477 6.585 9.636 -2.3824 0.1799 -1.3832 + 845TIP3 H221405 2.492 6.552 9.490 2.1367 -1.2095 -0.7562 + 846TIP3 OH221406 6.473 5.719 9.375 -0.2412 -0.2243 0.1200 + 846TIP3 H121407 6.412 5.671 9.432 0.0084 -0.9859 -0.2411 + 846TIP3 H221408 6.557 5.715 9.421 -0.1469 -0.4121 -0.0721 + 847TIP3 OH221409 3.060 6.411 9.820 0.4194 0.4597 0.4506 + 847TIP3 H121410 3.139 6.371 9.857 1.8361 1.2058 -1.6224 + 847TIP3 H221411 3.030 6.350 9.753 0.6122 1.2424 -0.3751 + 848TIP3 OH221412 4.328 4.944 8.185 -0.1393 0.2749 -0.1528 + 848TIP3 H121413 4.368 4.953 8.099 0.1290 0.1417 -0.0445 + 848TIP3 H221414 4.317 5.033 8.217 2.5266 0.3052 0.9369 + 849TIP3 OH221415 3.004 2.850 7.121 0.6095 -0.2134 -0.2313 + 849TIP3 H121416 3.099 2.854 7.128 0.6698 -0.7398 -0.7023 + 849TIP3 H221417 2.988 2.790 7.048 -0.1051 -1.8804 1.2149 + 850TIP3 OH221418 6.588 1.465 0.331 0.2494 -0.1858 -0.3452 + 850TIP3 H121419 6.606 1.430 0.418 0.6487 -0.9903 -0.7449 + 850TIP3 H221420 6.665 1.518 0.310 0.3534 -0.3604 -0.4003 + 851TIP3 OH221421 1.378 1.698 9.778 0.4896 -0.4646 -0.2102 + 851TIP3 H121422 1.392 1.660 9.864 -0.9565 0.2380 0.3716 + 851TIP3 H221423 1.446 1.765 9.770 -0.3431 0.5992 1.1216 + 852TIP3 OH221424 2.238 3.084 2.813 -0.0884 0.4755 -0.6593 + 852TIP3 H121425 2.326 3.121 2.814 0.7968 -1.4805 0.3078 + 852TIP3 H221426 2.184 3.147 2.861 1.0907 1.0307 -0.0385 + 853TIP3 OH221427 2.362 3.519 8.774 -0.8326 -0.5693 0.4857 + 853TIP3 H121428 2.344 3.478 8.690 -0.3296 -0.2065 0.1980 + 853TIP3 H221429 2.423 3.590 8.754 -1.0003 -0.2411 1.1014 + 854TIP3 OH221430 3.116 3.421 9.984 0.2951 -0.2875 -0.2010 + 854TIP3 H121431 3.180 3.472 10.033 0.1379 2.1654 -2.3157 + 854TIP3 H221432 3.033 3.465 10.001 0.0166 -0.2991 -1.4609 + 855TIP3 OH221433 2.228 2.387 9.561 0.0199 -0.3601 -0.5775 + 855TIP3 H121434 2.248 2.299 9.594 -1.3850 -0.0652 1.1998 + 855TIP3 H221435 2.300 2.441 9.592 -0.0158 -0.5630 -0.1316 + 856TIP3 OH221436 3.561 2.579 0.282 -0.0683 0.2231 0.3067 + 856TIP3 H121437 3.566 2.495 0.327 -1.3541 -0.8998 -1.4848 + 856TIP3 H221438 3.468 2.603 0.286 -0.2237 0.1195 -1.5376 + 857TIP3 OH221439 4.032 6.458 0.644 0.0175 -0.1568 -0.2103 + 857TIP3 H121440 4.038 6.464 0.739 0.1831 3.3282 -0.3193 + 857TIP3 H221441 4.087 6.383 0.621 0.6789 -0.5392 2.3715 + 858TIP3 OH221442 1.845 5.590 8.444 -0.7072 0.4264 1.4981 + 858TIP3 H121443 1.886 5.517 8.397 -1.9855 0.2380 0.5957 + 858TIP3 H221444 1.912 5.620 8.505 0.2044 -0.8510 1.1843 + 859TIP3 OH221445 2.001 4.647 1.352 -0.4645 -0.6763 0.1389 + 859TIP3 H121446 2.059 4.593 1.298 0.5403 -0.8455 1.3418 + 859TIP3 H221447 1.988 4.596 1.432 -1.1668 -0.0216 0.4526 + 860TIP3 OH221448 5.896 6.344 7.116 0.2306 -0.2920 0.3357 + 860TIP3 H121449 5.936 6.360 7.030 0.8415 2.8490 1.0901 + 860TIP3 H221450 5.960 6.378 7.178 -2.2425 2.1018 1.7584 + 861TIP3 OH221451 5.197 5.323 7.551 0.3532 -0.7477 -0.2310 + 861TIP3 H121452 5.138 5.357 7.619 -0.4685 -0.8520 -0.8665 + 861TIP3 H221453 5.165 5.234 7.534 0.8764 -0.9103 -0.3900 + 862TIP3 OH221454 6.117 1.046 9.763 0.5819 0.2397 0.1365 + 862TIP3 H121455 6.022 1.044 9.778 0.8069 -0.4419 1.6646 + 862TIP3 H221456 6.138 1.139 9.752 -0.2170 0.4161 0.0507 + 863TIP3 OH221457 6.503 3.335 9.847 0.3427 0.1631 -0.5567 + 863TIP3 H121458 6.570 3.285 9.892 -0.5950 -2.0207 -1.4300 + 863TIP3 H221459 6.529 3.333 9.755 -0.2322 0.4371 -0.7336 + 864TIP3 OH221460 4.932 0.647 0.457 -0.6039 0.2027 -0.2765 + 864TIP3 H121461 4.961 0.628 0.546 -1.0462 1.4236 0.1513 + 864TIP3 H221462 4.885 0.569 0.429 1.0809 -0.9035 -0.1348 + 865TIP3 OH221463 5.873 5.017 0.281 -0.2333 -0.2032 -0.7936 + 865TIP3 H121464 5.907 4.988 0.366 0.8512 -0.0069 -1.1482 + 865TIP3 H221465 5.903 5.107 0.273 -0.9461 0.0168 -1.0846 + 866TIP3 OH221466 2.792 3.318 9.282 -0.1807 -0.1781 -0.2603 + 866TIP3 H121467 2.768 3.357 9.198 -0.9401 -2.1177 -1.0235 + 866TIP3 H221468 2.877 3.355 9.303 -0.4485 1.1288 -1.3689 + 867TIP3 OH221469 4.354 4.863 9.208 -0.9387 0.1472 0.0740 + 867TIP3 H121470 4.381 4.772 9.192 -0.4138 0.4472 -0.8743 + 867TIP3 H221471 4.432 4.903 9.247 -0.8920 0.3767 -0.2523 + 868TIP3 OH221472 5.932 4.459 8.818 -0.1554 -0.1762 -0.7050 + 868TIP3 H121473 5.902 4.539 8.773 0.7242 0.1110 -0.7976 + 868TIP3 H221474 5.894 4.388 8.767 -1.5906 0.1733 -0.1773 + 869TIP3 OH221475 5.146 6.471 7.583 -0.1162 0.1795 0.3636 + 869TIP3 H121476 5.159 6.386 7.540 1.5433 -0.0244 1.1894 + 869TIP3 H221477 5.051 6.480 7.589 -0.3470 -1.0181 -0.8966 + 870TIP3 OH221478 5.651 2.481 2.086 0.0311 0.1991 0.3680 + 870TIP3 H121479 5.657 2.397 2.132 0.2443 1.0821 2.0455 + 870TIP3 H221480 5.627 2.544 2.155 -1.0950 1.3626 -1.0187 + 871TIP3 OH221481 4.306 1.190 9.790 0.9505 -0.0494 0.3433 + 871TIP3 H121482 4.371 1.120 9.794 1.9918 0.8438 -0.2997 + 871TIP3 H221483 4.261 1.176 9.706 0.0701 -0.8338 0.9134 + 872TIP3 OH221484 2.626 5.083 7.858 0.5247 -0.5786 0.6584 + 872TIP3 H121485 2.559 5.025 7.893 -0.9702 0.0675 -0.9854 + 872TIP3 H221486 2.637 5.055 7.768 -0.8387 2.1003 -0.4497 + 873TIP3 OH221487 3.916 0.791 9.013 -0.0894 -0.8563 -0.9389 + 873TIP3 H121488 3.847 0.766 9.074 0.2451 -0.9214 -0.5776 + 873TIP3 H221489 3.979 0.838 9.067 0.1796 -0.8562 -1.2497 + 874TIP3 OH221490 4.456 3.577 9.481 0.3892 -0.2121 0.1672 + 874TIP3 H121491 4.390 3.609 9.543 0.0967 0.5827 -0.5255 + 874TIP3 H221492 4.417 3.498 9.442 -0.5728 0.7172 -0.8622 + 875TIP3 OH221493 4.246 6.468 2.036 0.0080 -0.1653 0.1279 + 875TIP3 H121494 4.255 6.432 2.124 -0.3283 0.8960 0.6059 + 875TIP3 H221495 4.334 6.462 1.999 0.2395 -0.2432 0.6806 + 876TIP3 OH221496 0.020 4.862 2.632 -0.0510 -0.4393 -0.1111 + 876TIP3 H121497 0.002 4.778 2.674 0.1781 0.0201 0.9386 + 876TIP3 H221498 0.107 4.886 2.664 -0.4484 0.5675 0.2261 + 877TIP3 OH221499 5.347 4.727 3.472 0.5630 -0.3911 -0.1665 + 877TIP3 H121500 5.275 4.766 3.521 0.6451 -1.0973 0.5439 + 877TIP3 H221501 5.398 4.680 3.538 1.7883 0.2532 -0.6227 + 878TIP3 OH221502 1.563 6.683 9.870 -0.6861 -0.2323 0.0647 + 878TIP3 H121503 1.482 6.691 9.819 -1.1030 -1.3900 0.5018 + 878TIP3 H221504 1.631 6.665 9.805 -0.6303 1.4505 -0.3804 + 879TIP3 OH221505 2.030 1.069 8.611 0.0255 -0.5048 0.0833 + 879TIP3 H121506 2.012 1.087 8.519 -1.5612 -2.0971 0.0292 + 879TIP3 H221507 2.098 1.002 8.610 -0.3385 -0.8769 0.0454 + 880TIP3 OH221508 1.883 3.058 1.219 -0.1008 -0.8301 0.0379 + 880TIP3 H121509 1.837 3.022 1.295 0.8059 1.2249 1.6492 + 880TIP3 H221510 1.871 3.152 1.226 3.2854 -0.2440 -0.0909 + 881TIP3 OH221511 0.193 0.239 9.619 0.0232 -0.4718 -0.3944 + 881TIP3 H121512 0.284 0.239 9.650 -0.3663 -0.7559 0.7838 + 881TIP3 H221513 0.142 0.268 9.694 -0.8450 -0.0788 -1.1235 + 882TIP3 OH221514 6.285 3.433 9.693 -0.0980 -0.4393 0.1871 + 882TIP3 H121515 6.291 3.374 9.618 -1.4314 0.2326 -0.4926 + 882TIP3 H221516 6.314 3.380 9.767 0.5224 -1.3545 -0.6851 + 883TIP3 OH221517 5.238 2.420 8.149 -0.1130 -0.4235 -0.0059 + 883TIP3 H121518 5.307 2.486 8.158 -2.0547 1.5192 1.7098 + 883TIP3 H221519 5.224 2.387 8.238 -0.2234 -2.0809 -0.6084 + 884TIP3 OH221520 1.704 2.813 8.794 0.4426 0.7471 -0.2930 + 884TIP3 H121521 1.642 2.851 8.732 0.2327 0.2151 -0.4173 + 884TIP3 H221522 1.784 2.802 8.744 -0.5304 -2.4004 -1.4038 + 885TIP3 OH221523 0.795 0.630 1.052 -0.3430 0.4811 -0.0836 + 885TIP3 H121524 0.817 0.603 1.141 2.7293 -2.1409 -1.4432 + 885TIP3 H221525 0.706 0.599 1.038 -0.3711 -0.2883 1.6265 + 886TIP3 OH221526 5.323 2.808 8.043 0.2703 -0.2398 0.2275 + 886TIP3 H121527 5.380 2.747 8.091 0.0287 -0.2457 0.5094 + 886TIP3 H221528 5.244 2.757 8.025 0.7947 -0.6147 -1.1889 + 887TIP3 OH221529 6.411 6.370 8.584 0.0601 0.0335 0.2887 + 887TIP3 H121530 6.440 6.426 8.512 -0.3023 -0.6080 -0.3625 + 887TIP3 H221531 6.448 6.284 8.564 -2.4370 -0.8985 -0.7280 + 888TIP3 OH221532 1.344 3.788 1.874 0.3214 -0.0595 -0.0219 + 888TIP3 H121533 1.417 3.762 1.930 0.0374 1.6828 1.2285 + 888TIP3 H221534 1.361 3.881 1.854 -1.8456 0.5576 0.8125 + 889TIP3 OH221535 0.648 4.088 7.016 0.0496 -0.3029 -0.1919 + 889TIP3 H121536 0.571 4.043 6.981 -1.7473 2.5437 -0.2380 + 889TIP3 H221537 0.625 4.106 7.107 1.5820 -1.1885 0.4045 + 890TIP3 OH221538 0.779 6.106 9.813 -0.1570 0.1108 -0.3843 + 890TIP3 H121539 0.843 6.086 9.882 -0.3797 -1.8996 -0.7035 + 890TIP3 H221540 0.831 6.147 9.743 0.6600 -0.8074 -0.3337 + 891TIP3 OH221541 4.347 1.002 0.735 -0.8138 0.4816 -0.0123 + 891TIP3 H121542 4.430 1.029 0.695 0.6642 -1.7595 1.3696 + 891TIP3 H221543 4.333 1.064 0.806 0.3390 0.1451 0.5221 + 892TIP3 OH221544 0.336 1.646 7.936 0.0012 -0.2860 0.1319 + 892TIP3 H121545 0.329 1.554 7.961 -0.2095 -0.3381 -0.1079 + 892TIP3 H221546 0.409 1.680 7.988 -0.8277 -0.2217 1.2801 + 893TIP3 OH221547 3.528 3.885 1.517 0.2598 -0.2271 0.0536 + 893TIP3 H121548 3.459 3.832 1.476 -0.6403 1.3469 -0.5466 + 893TIP3 H221549 3.542 3.844 1.603 -1.6968 -0.3719 0.3420 + 894TIP3 OH221550 1.771 4.809 1.350 0.0832 0.4870 -0.4033 + 894TIP3 H121551 1.846 4.750 1.359 1.0514 1.6531 -0.5235 + 894TIP3 H221552 1.760 4.820 1.256 -0.3901 0.1411 -0.3905 + 895TIP3 OH221553 2.475 6.331 3.199 -0.0782 0.3364 0.0301 + 895TIP3 H121554 2.409 6.271 3.233 1.1342 -0.6946 0.6658 + 895TIP3 H221555 2.499 6.385 3.275 -1.5377 2.0348 -0.6589 + 896TIP3 OH221556 1.095 4.347 8.832 -0.3916 0.1461 -0.0136 + 896TIP3 H121557 1.169 4.310 8.783 0.4315 2.6178 -0.7760 + 896TIP3 H221558 1.074 4.428 8.786 -1.3653 1.2072 2.1786 + 897TIP3 OH221559 1.210 4.191 9.255 -0.4210 -0.4147 -0.3893 + 897TIP3 H121560 1.182 4.225 9.340 1.3248 0.7401 -0.2262 + 897TIP3 H221561 1.129 4.187 9.204 -1.2371 0.6068 0.7484 + 898TIP3 OH221562 4.858 5.981 1.202 0.2637 -0.1079 -0.2459 + 898TIP3 H121563 4.868 6.049 1.136 -1.1015 0.5863 0.2188 + 898TIP3 H221564 4.853 6.028 1.285 -1.3131 -0.6712 0.0293 + 899TIP3 OH221565 0.078 6.421 8.528 0.4620 0.5185 0.0887 + 899TIP3 H121566 0.037 6.342 8.493 0.0614 1.2392 -1.1159 + 899TIP3 H221567 0.153 6.436 8.471 0.4537 1.0880 0.2290 + 900TIP3 OH221568 5.727 2.501 1.783 0.1354 0.3194 0.2389 + 900TIP3 H121569 5.726 2.479 1.876 -1.2909 -1.6183 -0.1675 + 900TIP3 H221570 5.688 2.588 1.778 1.1006 0.8447 1.5127 + 901TIP3 OH221571 3.889 3.832 1.654 0.2097 0.2699 -0.1249 + 901TIP3 H121572 3.808 3.823 1.706 -0.1846 3.5144 0.0161 + 901TIP3 H221573 3.865 3.797 1.568 -0.5680 -0.9671 0.5487 + 902TIP3 OH221574 4.962 0.991 2.775 0.4607 -0.8501 -0.7959 + 902TIP3 H121575 5.035 1.011 2.716 1.4078 1.5509 1.0201 + 902TIP3 H221576 4.918 1.075 2.789 -0.2812 -1.4987 1.1701 + 903TIP3 OH221577 2.695 4.146 7.285 0.2344 0.0743 -0.7280 + 903TIP3 H121578 2.770 4.088 7.291 -0.3739 -0.7032 -0.4745 + 903TIP3 H221579 2.636 4.117 7.354 0.5179 1.9039 0.3578 + 904TIP3 OH221580 4.489 3.292 8.095 -0.5059 0.3681 0.3297 + 904TIP3 H121581 4.576 3.267 8.126 -1.6735 -3.1296 1.3037 + 904TIP3 H221582 4.495 3.288 7.999 0.2725 -0.5005 0.4079 + 905TIP3 OH221583 4.041 5.284 9.212 0.6565 -0.3203 0.0538 + 905TIP3 H121584 3.988 5.241 9.144 2.1814 -0.0643 -1.3376 + 905TIP3 H221585 3.984 5.284 9.289 -0.5591 -2.0254 -0.7659 + 906TIP3 OH221586 3.038 6.152 1.806 -0.3365 -0.6874 -0.1904 + 906TIP3 H121587 3.108 6.210 1.776 -0.7084 0.2502 0.6881 + 906TIP3 H221588 3.058 6.067 1.766 -1.6928 0.7477 -4.4932 + 907TIP3 OH221589 5.756 2.503 9.297 -0.0308 -0.6875 0.3206 + 907TIP3 H121590 5.783 2.572 9.358 0.1555 0.4926 -1.0562 + 907TIP3 H221591 5.838 2.474 9.257 -0.4352 1.3355 -2.2295 + 908TIP3 OH221592 1.529 1.820 7.310 0.5643 0.0805 -0.4007 + 908TIP3 H121593 1.582 1.764 7.366 -1.2527 1.0061 2.4538 + 908TIP3 H221594 1.583 1.898 7.296 0.9871 -0.0990 0.1908 + 909TIP3 OH221595 3.169 2.702 8.480 -0.0466 -0.3582 -0.4516 + 909TIP3 H121596 3.246 2.648 8.499 0.9407 0.9201 -0.7280 + 909TIP3 H221597 3.114 2.693 8.558 0.6996 -0.7530 0.0401 + 910TIP3 OH221598 0.461 1.535 9.915 -0.6000 -0.0776 -0.0939 + 910TIP3 H121599 0.515 1.465 9.952 0.4146 0.9292 0.4058 + 910TIP3 H221600 0.420 1.497 9.838 0.5022 -0.9993 -0.2382 + 911TIP3 OH221601 4.765 0.187 2.014 0.1009 0.3164 -0.6313 + 911TIP3 H121602 4.836 0.241 2.049 0.5324 -1.1366 0.9054 + 911TIP3 H221603 4.810 0.111 1.977 -0.5912 0.0474 -0.9263 + 912TIP3 OH221604 3.710 4.991 9.697 -0.1203 0.5179 0.6442 + 912TIP3 H121605 3.701 4.925 9.628 -0.0681 -0.6627 1.7317 + 912TIP3 H221606 3.651 5.061 9.671 -0.6516 -0.2330 -0.2343 + 913TIP3 OH221607 4.918 1.137 6.973 0.1265 -0.0928 -0.5611 + 913TIP3 H121608 4.982 1.150 7.043 -1.4958 -0.4911 1.0875 + 913TIP3 H221609 4.970 1.133 6.893 2.2489 -1.3482 0.7861 + 914TIP3 OH221610 2.526 6.093 0.178 0.5336 0.4708 -0.4621 + 914TIP3 H121611 2.572 6.016 0.143 -0.0773 0.2291 -0.7546 + 914TIP3 H221612 2.535 6.159 0.109 -1.2869 -0.2377 -1.4371 + 915TIP3 OH221613 1.886 4.047 7.495 0.2834 0.2796 -0.1772 + 915TIP3 H121614 1.806 4.088 7.529 0.2836 1.3656 -1.4058 + 915TIP3 H221615 1.856 3.996 7.419 0.4758 -1.0351 0.5888 + 916TIP3 OH221616 1.044 1.103 9.138 -0.6728 -0.4028 0.5326 + 916TIP3 H121617 0.990 1.025 9.135 -2.2049 0.3685 3.5588 + 916TIP3 H221618 0.982 1.176 9.137 0.4358 0.6175 1.4980 + 917TIP3 OH221619 2.403 4.851 7.726 0.4254 -0.1776 -0.5199 + 917TIP3 H121620 2.371 4.923 7.781 1.3550 0.1597 -0.4109 + 917TIP3 H221621 2.431 4.784 7.788 -2.9626 -1.8580 -0.5835 + 918TIP3 OH221622 3.661 0.526 3.066 -0.0202 -0.1987 -0.8413 + 918TIP3 H121623 3.654 0.448 3.012 -1.1342 -2.4578 2.2347 + 918TIP3 H221624 3.573 0.537 3.104 0.9999 0.2708 1.5937 + 919TIP3 OH221625 2.800 5.701 3.038 0.1421 0.2248 0.0788 + 919TIP3 H121626 2.754 5.626 3.003 0.1350 -0.2213 1.0092 + 919TIP3 H221627 2.893 5.679 3.029 0.1395 -0.4152 1.3850 + 920TIP3 OH221628 2.097 1.770 0.475 -0.0796 -0.1768 -1.1886 + 920TIP3 H121629 2.075 1.680 0.450 1.0048 -0.4479 -1.1937 + 920TIP3 H221630 2.059 1.781 0.562 -1.5080 -0.1325 -1.7900 + 921TIP3 OH221631 4.813 5.481 2.532 -0.3542 -0.0588 -0.6845 + 921TIP3 H121632 4.862 5.551 2.575 -0.2019 -1.6601 1.9929 + 921TIP3 H221633 4.727 5.482 2.574 -0.8388 -0.5813 -1.6259 + 922TIP3 OH221634 6.342 1.857 7.677 -0.0323 0.4032 -0.3536 + 922TIP3 H121635 6.409 1.795 7.706 0.5687 1.2575 0.1511 + 922TIP3 H221636 6.380 1.898 7.600 0.8285 2.1204 0.9073 + 923TIP3 OH221637 1.748 6.319 9.027 -0.0644 0.3657 -0.5082 + 923TIP3 H121638 1.745 6.371 9.108 -0.3066 0.2239 -0.4228 + 923TIP3 H221639 1.751 6.383 8.957 -1.2538 0.5268 -0.4414 + 924TIP3 OH221640 0.731 1.732 8.486 0.0478 -0.2343 0.1860 + 924TIP3 H121641 0.746 1.650 8.533 0.7749 -0.0460 0.3015 + 924TIP3 H221642 0.713 1.705 8.396 0.4606 -0.5184 0.1867 + 925TIP3 OH221643 0.267 3.114 2.681 -0.2290 0.6825 -0.8730 + 925TIP3 H121644 0.188 3.130 2.732 -0.4496 1.2852 -1.3887 + 925TIP3 H221645 0.334 3.167 2.724 -0.2252 0.5537 -0.7227 + 926TIP3 OH221646 0.412 4.375 0.653 1.4150 0.0208 -0.3936 + 926TIP3 H121647 0.455 4.381 0.568 1.7069 1.2485 -0.1762 + 926TIP3 H221648 0.422 4.462 0.691 -2.0040 0.6590 -0.6753 + 927TIP3 OH221649 1.860 2.767 1.184 -0.1137 -0.1415 0.5656 + 927TIP3 H121650 1.937 2.820 1.204 0.6363 -1.5995 1.7906 + 927TIP3 H221651 1.872 2.741 1.093 1.4010 -1.1305 0.9932 + 928TIP3 OH221652 4.249 4.816 6.881 0.3623 0.8218 0.2065 + 928TIP3 H121653 4.157 4.821 6.855 -0.0258 3.2641 1.7587 + 928TIP3 H221654 4.298 4.837 6.801 -0.5044 1.0886 -0.2603 + 929TIP3 OH221655 4.540 6.587 1.078 -0.5450 -0.1491 0.4625 + 929TIP3 H121656 4.617 6.610 1.129 -0.5606 0.0567 0.3947 + 929TIP3 H221657 4.472 6.648 1.107 -0.3793 0.3898 -0.2479 + 930TIP3 OH221658 6.540 2.135 9.262 0.0204 -0.2424 -0.1142 + 930TIP3 H121659 6.557 2.064 9.201 0.2813 0.0577 -0.3984 + 930TIP3 H221660 6.626 2.156 9.299 -0.0544 -0.0772 -0.0335 + 931TIP3 OH221661 5.219 5.069 9.931 0.1063 -0.4409 -0.0313 + 931TIP3 H121662 5.276 5.116 9.870 -0.8471 -0.6585 -1.1225 + 931TIP3 H221663 5.207 5.129 10.004 1.9284 -0.4896 0.3540 + 932TIP3 OH221664 5.429 2.552 1.744 -0.0751 0.3197 -0.0443 + 932TIP3 H121665 5.352 2.580 1.793 -2.3590 -2.3081 -1.8456 + 932TIP3 H221666 5.462 2.476 1.793 -0.1375 -0.0726 -0.6113 + 933TIP3 OH221667 3.955 1.574 2.595 -0.1555 -0.1646 0.4874 + 933TIP3 H121668 3.940 1.480 2.589 -1.5823 0.1279 -1.5180 + 933TIP3 H221669 4.050 1.583 2.604 0.0159 -1.7664 0.5515 + 934TIP3 OH221670 4.656 3.125 9.240 -0.1299 0.3458 0.4113 + 934TIP3 H121671 4.706 3.093 9.315 -2.1740 -1.4768 1.0939 + 934TIP3 H221672 4.709 3.102 9.164 0.8083 -0.0607 1.1711 + 935TIP3 OH221673 2.979 5.781 2.800 -0.5117 0.4877 0.2918 + 935TIP3 H121674 3.013 5.709 2.853 1.3098 -0.0620 -1.5002 + 935TIP3 H221675 3.055 5.835 2.782 -1.2275 1.0744 -1.1210 + 936TIP3 OH221676 6.023 4.165 9.009 0.8717 -0.7271 0.0072 + 936TIP3 H121677 5.955 4.231 9.020 1.9691 0.1663 1.6014 + 936TIP3 H221678 5.974 4.084 8.991 -0.6164 -0.1249 1.1697 + 937TIP3 OH221679 5.366 4.417 1.138 -0.1883 0.5725 -0.6100 + 937TIP3 H121680 5.454 4.451 1.128 0.3533 -0.8098 -0.6929 + 937TIP3 H221681 5.378 4.327 1.168 -1.5765 0.5489 -0.0478 + 938TIP3 OH221682 3.932 1.646 9.127 -0.1506 -0.0764 -0.2143 + 938TIP3 H121683 3.881 1.635 9.208 0.9143 -1.3005 0.3374 + 938TIP3 H221684 3.883 1.710 9.076 -1.9255 -0.7851 0.5240 + 939TIP3 OH221685 6.485 6.283 6.413 -0.2027 -0.2802 -0.1817 + 939TIP3 H121686 6.406 6.276 6.466 0.1477 0.1094 0.4095 + 939TIP3 H221687 6.549 6.228 6.459 0.7382 1.7207 1.0235 + 940TIP3 OH221688 2.039 1.522 8.890 -0.4651 0.9250 -0.1720 + 940TIP3 H121689 2.021 1.459 8.959 -2.1221 0.4044 -1.0227 + 940TIP3 H221690 2.037 1.607 8.933 0.1474 0.5090 0.6925 + 941TIP3 OH221691 0.609 4.106 2.305 0.1483 -0.4254 0.1566 + 941TIP3 H121692 0.608 4.159 2.384 1.1282 -0.0990 -0.0345 + 941TIP3 H221693 0.517 4.099 2.279 -0.4773 -2.3704 2.4982 + 942TIP3 OH221694 5.988 2.496 1.136 -0.3483 0.2302 -0.1479 + 942TIP3 H121695 5.921 2.450 1.087 -1.1698 1.1832 0.0559 + 942TIP3 H221696 6.062 2.504 1.075 -0.6010 -0.3619 -0.5398 + 943TIP3 OH221697 4.945 5.994 6.555 0.5565 -0.3955 0.4868 + 943TIP3 H121698 4.889 6.063 6.591 -1.6005 -1.5652 -0.4097 + 943TIP3 H221699 4.953 6.015 6.462 1.2896 -0.4540 0.5339 + 944TIP3 OH221700 0.296 2.616 1.602 0.0466 -0.1548 0.0798 + 944TIP3 H121701 0.215 2.572 1.577 -0.1071 1.8748 -3.8099 + 944TIP3 H221702 0.363 2.573 1.548 0.8495 0.7780 0.3079 + 945TIP3 OH221703 1.232 0.281 7.854 0.0186 0.5983 -0.1156 + 945TIP3 H121704 1.174 0.229 7.799 0.1585 0.2194 0.0903 + 945TIP3 H221705 1.224 0.242 7.941 -0.5236 1.4613 0.2320 + 946TIP3 OH221706 3.266 3.785 8.066 -0.0699 0.2861 -0.8171 + 946TIP3 H121707 3.245 3.875 8.094 0.8739 0.4727 -0.6701 + 946TIP3 H221708 3.210 3.770 7.990 1.0277 1.6719 -1.9756 + 947TIP3 OH221709 4.183 3.682 8.610 0.7113 0.5363 0.0386 + 947TIP3 H121710 4.113 3.700 8.546 0.3522 -0.7019 0.0516 + 947TIP3 H221711 4.139 3.680 8.694 1.1063 1.6873 0.2845 + 948TIP3 OH221712 0.291 6.498 9.231 0.3813 0.3466 -0.3872 + 948TIP3 H121713 0.261 6.547 9.308 -0.9123 -0.5365 -0.2861 + 948TIP3 H221714 0.362 6.550 9.195 -2.5821 3.7827 -1.8535 + 949TIP3 OH221715 0.182 2.873 7.917 -0.4165 0.6809 -0.2287 + 949TIP3 H121716 0.126 2.849 7.991 1.7744 -0.6207 1.1059 + 949TIP3 H221717 0.174 2.968 7.911 -0.8587 0.7849 1.5222 + 950TIP3 OH221718 4.162 0.313 0.806 0.5576 0.5803 -0.2022 + 950TIP3 H121719 4.129 0.366 0.733 0.2761 -0.3172 -0.7341 + 950TIP3 H221720 4.141 0.223 0.782 -0.8248 0.3637 1.6435 + 951TIP3 OH221721 1.011 4.464 9.317 0.1596 0.1015 -0.2262 + 951TIP3 H121722 1.000 4.536 9.255 -1.1893 2.0196 2.0553 + 951TIP3 H221723 0.939 4.403 9.297 -1.3557 1.5727 0.4697 + 952TIP3 OH221724 5.884 5.892 8.545 -0.1524 0.6254 0.1085 + 952TIP3 H121725 5.814 5.895 8.480 -0.7290 0.4856 0.7095 + 952TIP3 H221726 5.926 5.808 8.532 0.9764 1.3751 -1.3399 + 953TIP3 OH221727 5.273 0.036 2.294 -0.2930 -0.4876 0.2435 + 953TIP3 H121728 5.178 0.022 2.296 -0.7644 1.9527 -0.7253 + 953TIP3 H221729 5.287 0.089 2.215 1.6530 0.5688 1.2284 + 954TIP3 OH221730 5.110 1.322 9.894 -0.4110 -0.3022 -0.3229 + 954TIP3 H121731 5.033 1.298 9.945 -0.6495 -1.2991 -1.1102 + 954TIP3 H221732 5.075 1.364 9.815 -0.1090 0.0823 -0.2546 + 955TIP3 OH221733 5.344 4.821 0.032 0.2527 -0.0395 0.3472 + 955TIP3 H121734 5.386 4.836 0.116 -1.5633 0.5713 1.2105 + 955TIP3 H221735 5.267 4.879 0.033 1.0992 1.3406 -2.4792 + 956TIP3 OH221736 5.902 2.974 0.320 0.2844 -0.2212 -0.0353 + 956TIP3 H121737 5.888 3.066 0.338 0.3790 0.1631 -1.7122 + 956TIP3 H221738 5.977 2.972 0.260 0.9330 -1.4657 0.7640 + 957TIP3 OH221739 4.645 0.162 2.301 -0.6150 0.4373 -0.5570 + 957TIP3 H121740 4.586 0.095 2.336 1.3364 0.1009 2.4583 + 957TIP3 H221741 4.681 0.123 2.222 1.9968 -3.2386 2.0912 + 958TIP3 OH221742 6.123 4.348 9.294 0.4233 0.5770 -0.1667 + 958TIP3 H121743 6.150 4.391 9.375 1.0841 0.3835 -0.2832 + 958TIP3 H221744 6.171 4.265 9.293 -2.9800 -1.6406 1.5386 + 959TIP3 OH221745 2.606 3.673 0.004 -0.1534 -0.4944 0.1804 + 959TIP3 H121746 2.526 3.658 0.054 -0.2835 -0.0492 0.1165 + 959TIP3 H221747 2.585 3.644 -0.085 -0.4747 0.2452 0.0050 + 960TIP3 OH221748 4.092 2.717 2.241 -0.2151 0.0210 0.1677 + 960TIP3 H121749 4.077 2.657 2.313 1.7511 -0.9602 -0.1592 + 960TIP3 H221750 4.148 2.786 2.279 0.7203 -0.4322 -0.3428 + 961TIP3 OH221751 4.141 3.605 7.541 0.2625 -0.3468 0.2824 + 961TIP3 H121752 4.062 3.573 7.497 0.5211 0.6576 -0.9955 + 961TIP3 H221753 4.175 3.673 7.482 0.7361 0.9508 1.9716 + 962TIP3 OH221754 1.139 3.048 8.299 -0.3742 -0.0693 0.0408 + 962TIP3 H121755 1.092 3.131 8.305 -0.7291 -0.3204 0.8809 + 962TIP3 H221756 1.148 3.031 8.205 -0.4220 0.8432 -0.1328 + 963TIP3 OH221757 4.403 0.220 0.148 -0.4237 -0.4798 0.4558 + 963TIP3 H121758 4.393 0.282 0.221 -1.3450 -1.5143 1.2376 + 963TIP3 H221759 4.316 0.217 0.108 -0.3228 -1.1061 0.2810 + 964TIP3 OH221760 1.448 4.450 0.301 -0.4861 0.3322 0.0866 + 964TIP3 H121761 1.438 4.520 0.366 -1.4543 -0.1751 0.4976 + 964TIP3 H221762 1.366 4.452 0.251 -0.8585 -0.9999 0.6021 + 965TIP3 OH221763 0.770 3.192 9.348 -0.4267 -0.0703 -0.0831 + 965TIP3 H121764 0.796 3.134 9.420 0.7268 1.1791 0.5468 + 965TIP3 H221765 0.754 3.132 9.274 -1.1729 -1.3352 1.0547 + 966TIP3 OH221766 6.396 0.480 2.134 -0.0586 -0.3582 0.2448 + 966TIP3 H121767 6.334 0.521 2.194 -0.1152 0.1943 -0.1856 + 966TIP3 H221768 6.442 0.553 2.093 2.9829 -0.7030 2.6319 + 967TIP3 OH221769 5.321 0.815 2.113 -0.0060 -0.0036 0.0455 + 967TIP3 H121770 5.286 0.898 2.081 -0.4350 -0.5357 -0.9124 + 967TIP3 H221771 5.266 0.792 2.187 -1.8887 -0.9481 -1.5824 + 968TIP3 OH221772 3.222 2.634 2.315 0.1306 -0.1382 -0.5093 + 968TIP3 H121773 3.143 2.623 2.367 0.5861 -1.6091 -0.0923 + 968TIP3 H221774 3.195 2.692 2.243 -1.4757 -1.0338 -0.6793 + 969TIP3 OH221775 0.148 5.555 1.283 0.0212 -0.0006 -0.2769 + 969TIP3 H121776 0.144 5.536 1.189 -0.1793 -1.0065 -0.0778 + 969TIP3 H221777 0.082 5.497 1.322 1.8799 -1.5284 0.7731 + 970TIP3 OH221778 5.404 2.958 2.794 -0.2280 0.1113 -0.0012 + 970TIP3 H121779 5.379 3.040 2.752 1.0231 2.4094 3.2820 + 970TIP3 H221780 5.326 2.931 2.842 -0.3327 -0.0805 -0.2760 + 971TIP3 OH221781 5.748 5.326 8.788 -0.0545 0.4348 -0.2927 + 971TIP3 H121782 5.811 5.360 8.725 -0.0966 0.0330 -0.5572 + 971TIP3 H221783 5.677 5.291 8.734 1.3239 -2.8198 -0.2212 + 972TIP3 OH221784 4.366 1.600 0.535 0.2543 0.3519 -0.0240 + 972TIP3 H121785 4.395 1.621 0.446 -0.7291 4.9093 0.4717 + 972TIP3 H221786 4.435 1.634 0.591 0.4147 -1.6285 1.0715 + 973TIP3 OH221787 4.198 1.293 7.016 0.6468 -0.0996 0.4596 + 973TIP3 H121788 4.266 1.350 6.979 -0.3424 -0.3163 -1.8808 + 973TIP3 H221789 4.124 1.302 6.956 -1.6614 0.5215 3.1744 + 974TIP3 OH221790 5.623 0.957 7.985 0.3424 1.0112 -0.0019 + 974TIP3 H121791 5.531 0.938 8.002 0.3383 1.6864 0.7849 + 974TIP3 H221792 5.623 1.011 7.906 0.1565 0.0962 -0.6409 + 975TIP3 OH221793 3.094 5.192 8.399 -0.1882 -0.6678 0.3426 + 975TIP3 H121794 3.097 5.211 8.306 0.4753 -0.2801 0.4337 + 975TIP3 H221795 3.183 5.164 8.421 -0.3175 -0.6845 0.8760 + 976TIP3 OH221796 0.479 0.880 8.410 0.5717 -0.0103 -0.7536 + 976TIP3 H121797 0.540 0.824 8.362 0.3340 0.7757 -2.0367 + 976TIP3 H221798 0.529 0.960 8.427 0.9602 -0.6311 1.1961 + 977TIP3 OH221799 2.685 4.802 9.740 -0.1296 -0.2442 0.3750 + 977TIP3 H121800 2.737 4.805 9.821 0.0728 3.2112 0.2546 + 977TIP3 H221801 2.651 4.891 9.730 -1.7780 -1.0640 -2.3561 + 978TIP3 OH221802 3.404 6.068 9.689 0.8447 -0.5307 0.3220 + 978TIP3 H121803 3.421 6.112 9.772 -0.6240 0.8687 -0.0690 + 978TIP3 H221804 3.310 6.054 9.687 1.1579 -3.1025 0.0760 + 979TIP3 OH221805 1.326 4.922 2.021 -0.2491 0.3693 0.1007 + 979TIP3 H121806 1.333 4.923 2.117 -1.3408 -0.8197 0.2177 + 979TIP3 H221807 1.404 4.969 1.991 -0.3125 1.5191 1.5888 + 980TIP3 OH221808 2.098 1.275 2.693 0.5959 -0.5126 0.5241 + 980TIP3 H121809 2.132 1.279 2.782 2.1388 0.9328 -0.0834 + 980TIP3 H221810 2.126 1.357 2.653 0.3199 -1.3198 -1.4337 + 981TIP3 OH221811 5.231 4.556 7.411 0.6179 0.4460 0.5545 + 981TIP3 H121812 5.275 4.630 7.369 1.0144 -0.1218 -0.0445 + 981TIP3 H221813 5.179 4.516 7.341 2.3013 -1.2998 0.2112 + 982TIP3 OH221814 1.861 2.071 1.391 0.2319 0.8609 -0.0271 + 982TIP3 H121815 1.850 2.001 1.455 0.0677 -0.3288 -1.3135 + 982TIP3 H221816 1.947 2.108 1.411 -0.3064 1.3308 1.6137 + 983TIP3 OH221817 2.973 3.097 7.324 -0.0978 -0.1429 0.0005 + 983TIP3 H121818 2.986 3.104 7.418 0.7761 0.9896 -0.1822 + 983TIP3 H221819 3.026 3.168 7.287 -0.6015 -0.4296 -1.3276 + 984TIP3 OH221820 5.180 1.514 3.172 -0.0888 -0.0356 -0.1956 + 984TIP3 H121821 5.262 1.466 3.184 -0.0528 -0.2429 -1.1459 + 984TIP3 H221822 5.169 1.518 3.077 -0.4012 1.3188 -0.1250 + 985TIP3 OH221823 1.257 5.587 1.525 -0.0228 0.0234 0.1426 + 985TIP3 H121824 1.201 5.641 1.581 1.7926 2.1446 0.0699 + 985TIP3 H221825 1.344 5.594 1.564 1.0657 0.5923 -2.2026 + 986TIP3 OH221826 5.350 4.130 1.161 0.1177 0.2334 0.2106 + 986TIP3 H121827 5.349 4.137 1.256 -1.5234 -1.4859 0.3902 + 986TIP3 H221828 5.436 4.092 1.140 1.4888 2.8778 0.7194 + 987TIP3 OH221829 3.478 4.397 9.116 0.0628 -0.1236 0.1183 + 987TIP3 H121830 3.456 4.307 9.092 -0.4872 0.1495 -0.4261 + 987TIP3 H221831 3.471 4.446 9.034 -1.0811 0.6782 0.6632 + 988TIP3 OH221832 0.123 1.536 2.425 -0.4227 -0.0772 -0.2023 + 988TIP3 H121833 0.108 1.541 2.519 -1.1906 1.4311 -0.3704 + 988TIP3 H221834 0.141 1.443 2.408 -0.9487 -0.4826 1.3249 + 989TIP3 OH221835 1.505 5.536 8.134 0.2333 -0.2160 0.4720 + 989TIP3 H121836 1.410 5.530 8.128 -0.5441 2.7922 4.8243 + 989TIP3 H221837 1.533 5.572 8.050 -2.8395 1.0045 -0.1477 + 990TIP3 OH221838 0.371 0.943 8.743 0.2181 -0.5394 -0.5112 + 990TIP3 H121839 0.378 0.867 8.686 0.7225 -1.9404 1.3095 + 990TIP3 H221840 0.295 0.991 8.711 0.8747 -0.8898 -2.7223 + 991TIP3 OH221841 1.854 2.912 2.087 0.2113 0.0611 0.1958 + 991TIP3 H121842 1.872 2.919 1.993 0.3225 0.7611 0.2662 + 991TIP3 H221843 1.855 3.002 2.119 0.1477 -0.1690 0.8687 + 992TIP3 OH221844 5.108 3.233 7.649 -0.1115 -0.0985 0.7419 + 992TIP3 H121845 5.092 3.222 7.555 0.0877 -2.5124 0.9284 + 992TIP3 H221846 5.192 3.191 7.664 0.0545 0.6241 1.9654 + 993TIP3 OH221847 2.247 2.956 7.942 0.2692 -0.1369 -0.3547 + 993TIP3 H121848 2.278 2.898 7.872 1.9154 0.2195 0.0310 + 993TIP3 H221849 2.215 3.033 7.896 0.9684 -0.0707 -0.7532 + 994TIP3 OH221850 4.001 5.322 8.919 -0.1378 -0.3483 0.2041 + 994TIP3 H121851 3.971 5.233 8.940 3.0010 -1.2001 1.7149 + 994TIP3 H221852 4.002 5.325 8.824 -3.9650 -0.4669 0.0144 + 995TIP3 OH221853 0.162 2.928 1.640 0.2807 0.1922 -0.0640 + 995TIP3 H121854 0.108 3.005 1.658 0.3244 0.2693 -0.2550 + 995TIP3 H221855 0.103 2.854 1.650 -0.4460 0.3811 -2.4156 + 996TIP3 OH221856 0.856 5.605 7.896 0.2533 -0.6456 0.1491 + 996TIP3 H121857 0.919 5.566 7.957 -0.0738 0.1213 0.9944 + 996TIP3 H221858 0.825 5.684 7.941 0.0402 -0.0399 -1.0303 + 997TIP3 OH221859 1.792 1.592 1.460 0.2101 -0.3430 -0.2167 + 997TIP3 H121860 1.822 1.581 1.370 0.5354 -0.1670 -0.1300 + 997TIP3 H221861 1.825 1.515 1.506 1.4897 0.3858 0.1275 + 998TIP3 OH221862 4.921 5.510 8.269 -0.2706 -0.2929 0.3360 + 998TIP3 H121863 4.838 5.485 8.229 0.2761 -2.1380 0.2810 + 998TIP3 H221864 4.980 5.526 8.195 -0.3525 0.2447 0.3829 + 999TIP3 OH221865 6.523 1.810 2.455 0.3440 -0.1913 0.4032 + 999TIP3 H121866 6.440 1.858 2.463 0.6491 0.1927 1.4966 + 999TIP3 H221867 6.505 1.725 2.495 0.7370 0.2484 1.5492 + 1000TIP3 OH221868 3.459 6.304 9.448 -0.4673 0.0174 0.5986 + 1000TIP3 H121869 3.481 6.244 9.376 -0.0077 1.0102 -0.1066 + 1000TIP3 H221870 3.495 6.262 9.526 1.7522 0.3479 -0.1607 + 1001TIP3 OH221871 4.570 0.260 7.843 0.8166 0.0299 -0.4295 + 1001TIP3 H121872 4.630 0.208 7.791 1.4434 -0.0675 0.3713 + 1001TIP3 H221873 4.616 0.274 7.927 -0.7026 -0.9575 0.6108 + 1002TIP3 OH221874 1.902 0.625 2.584 -0.3721 -0.0690 0.3062 + 1002TIP3 H121875 1.879 0.619 2.491 0.2100 1.5193 0.0249 + 1002TIP3 H221876 1.992 0.657 2.584 -0.5356 0.4311 1.4198 + 1003TIP3 OH221877 4.703 5.892 9.152 -0.2066 -0.0361 0.0864 + 1003TIP3 H121878 4.707 5.796 9.156 0.5964 -0.0034 0.2123 + 1003TIP3 H221879 4.612 5.911 9.129 -0.0506 -0.8810 -1.3534 + 1004TIP3 OH221880 1.919 3.979 1.369 0.1767 -0.4900 -0.6272 + 1004TIP3 H121881 1.932 4.073 1.383 -0.8716 -0.7455 3.3079 + 1004TIP3 H221882 1.841 3.973 1.314 -0.4683 0.9633 0.0878 + 1005TIP3 OH221883 6.085 2.695 1.768 0.0515 -0.0288 0.0211 + 1005TIP3 H121884 6.062 2.695 1.861 -0.9900 0.9665 -0.2165 + 1005TIP3 H221885 6.008 2.730 1.724 0.8128 0.2397 -1.1517 + 1006TIP3 OH221886 0.099 5.429 6.993 0.5284 0.5349 -0.3401 + 1006TIP3 H121887 0.135 5.387 7.071 0.9272 -0.2525 -0.9241 + 1006TIP3 H221888 0.137 5.516 6.992 1.3218 0.1956 -0.1960 + 1007TIP3 OH221889 2.178 4.174 2.175 0.2966 0.2400 -0.3235 + 1007TIP3 H121890 2.144 4.113 2.240 0.9906 0.1199 -0.0704 + 1007TIP3 H221891 2.254 4.214 2.216 0.3379 0.6715 -0.8034 + 1008TIP3 OH221892 4.963 0.262 0.500 0.1831 -0.2885 0.1578 + 1008TIP3 H121893 4.987 0.183 0.549 -1.9159 -1.7323 -0.9459 + 1008TIP3 H221894 5.033 0.274 0.436 0.5983 -1.1883 0.4345 + 1009TIP3 OH221895 3.020 5.989 0.988 0.4845 0.6721 0.0144 + 1009TIP3 H121896 3.050 6.028 1.070 1.5330 0.7060 -0.3743 + 1009TIP3 H221897 3.100 5.963 0.943 -0.0891 0.4911 -0.9193 + 1010TIP3 OH221898 4.497 1.620 2.552 -0.3264 0.1468 0.5479 + 1010TIP3 H121899 4.403 1.609 2.567 -0.1676 0.5422 1.8989 + 1010TIP3 H221900 4.539 1.584 2.630 0.7395 -1.3902 -0.6425 + 1011TIP3 OH221901 0.515 0.237 7.391 -0.5991 -0.1041 0.1945 + 1011TIP3 H121902 0.478 0.325 7.395 -0.2353 0.1596 -1.3285 + 1011TIP3 H221903 0.487 0.204 7.305 1.2194 -0.5651 -0.2554 + 1012TIP3 OH221904 5.455 1.449 9.239 -0.0469 -0.4859 0.1810 + 1012TIP3 H121905 5.438 1.543 9.227 1.2142 0.0259 2.0592 + 1012TIP3 H221906 5.542 1.435 9.203 0.9269 -0.3183 2.3398 + 1013TIP3 OH221907 1.606 3.164 1.296 0.0165 0.0819 -0.0734 + 1013TIP3 H121908 1.678 3.227 1.297 1.1279 -1.1389 -0.3940 + 1013TIP3 H221909 1.608 3.127 1.208 -2.0722 1.1717 -0.6399 + 1014TIP3 OH221910 0.331 5.376 2.272 -0.6267 0.0180 0.3666 + 1014TIP3 H121911 0.241 5.379 2.306 -1.4376 0.6850 -1.7008 + 1014TIP3 H221912 0.359 5.467 2.271 -0.9960 0.1601 -1.5431 + 1015TIP3 OH221913 1.893 1.752 2.455 0.6492 -0.4902 0.4422 + 1015TIP3 H121914 1.914 1.814 2.385 -1.3407 1.7575 1.6683 + 1015TIP3 H221915 1.907 1.666 2.416 1.2425 0.6886 -2.1542 + 1016TIP3 OH221916 1.945 2.894 9.954 0.4368 0.8711 0.2117 + 1016TIP3 H121917 1.865 2.850 9.926 -1.6398 4.0985 0.5593 + 1016TIP3 H221918 1.946 2.885 10.049 0.4570 0.9217 0.2160 + 1017TIP3 OH221919 1.129 0.192 7.011 -0.3159 -0.0683 0.1366 + 1017TIP3 H121920 1.175 0.180 7.094 0.8946 0.3165 -0.4574 + 1017TIP3 H221921 1.146 0.111 6.962 0.1577 0.2718 -0.2749 + 1018TIP3 OH221922 6.205 0.182 1.812 0.4754 0.2121 -0.3050 + 1018TIP3 H121923 6.286 0.205 1.765 0.5879 0.5723 0.0589 + 1018TIP3 H221924 6.221 0.210 1.902 -0.0524 0.2741 -0.2305 + 1019TIP3 OH221925 0.532 5.275 0.163 0.2907 -0.3932 -0.2823 + 1019TIP3 H121926 0.507 5.187 0.193 1.1395 -0.4748 0.2067 + 1019TIP3 H221927 0.546 5.324 0.243 1.3180 -0.2465 -0.5385 + 1020TIP3 OH221928 6.105 5.214 9.052 -0.7700 -0.2954 -0.5589 + 1020TIP3 H121929 6.127 5.172 8.969 -3.2148 -1.4528 -0.7162 + 1020TIP3 H221930 6.043 5.283 9.028 -0.6259 0.1080 0.2050 + 1021TIP3 OH221931 2.509 4.129 1.850 -0.0645 -0.4155 -0.1151 + 1021TIP3 H121932 2.488 4.208 1.901 1.8990 0.3588 -0.4084 + 1021TIP3 H221933 2.570 4.080 1.906 1.5321 0.0772 -1.3464 + 1022TIP3 OH221934 6.670 1.731 1.162 -0.0209 0.9551 -0.0926 + 1022TIP3 H121935 6.759 1.724 1.128 0.7264 0.5462 1.7757 + 1022TIP3 H221936 6.670 1.815 1.209 -0.3517 0.5768 0.5923 + 1023TIP3 OH221937 4.888 4.377 8.962 0.5764 0.2519 -0.5467 + 1023TIP3 H121938 4.958 4.428 9.002 -0.9163 1.0219 1.2315 + 1023TIP3 H221939 4.900 4.288 8.996 1.5791 0.0156 -1.4859 + 1024TIP3 OH221940 1.334 6.565 0.016 -0.6820 -0.0138 0.8380 + 1024TIP3 H121941 1.285 6.647 0.016 -2.7239 -1.1572 0.2266 + 1024TIP3 H221942 1.425 6.591 -0.001 -1.4825 1.9998 -0.7730 + 1025TIP3 OH221943 1.487 0.791 8.697 0.2245 -0.1601 0.1344 + 1025TIP3 H121944 1.562 0.808 8.641 -0.5515 0.3158 -0.7944 + 1025TIP3 H221945 1.449 0.710 8.662 0.6286 -0.7298 0.9715 + 1026TIP3 OH221946 6.594 4.385 8.021 -0.0269 -1.0132 -0.1826 + 1026TIP3 H121947 6.653 4.433 8.078 0.2624 0.3606 -1.5726 + 1026TIP3 H221948 6.573 4.305 8.069 1.4139 -0.6203 1.1529 + 1027TIP3 OH221949 3.238 0.825 8.800 0.4422 -0.1923 -0.1226 + 1027TIP3 H121950 3.245 0.730 8.810 0.8907 -0.1469 0.0258 + 1027TIP3 H221951 3.300 0.846 8.731 -0.1447 -0.0843 -0.6263 + 1028TIP3 OH221952 5.630 5.728 2.085 -0.3476 -0.1186 -0.0227 + 1028TIP3 H121953 5.660 5.705 1.997 2.1122 0.1130 0.6990 + 1028TIP3 H221954 5.683 5.675 2.144 -1.3691 0.3353 1.3651 + 1029TIP3 OH221955 6.310 4.585 2.449 -0.6212 -0.8912 0.1232 + 1029TIP3 H121956 6.403 4.588 2.428 -0.1433 0.5798 2.2296 + 1029TIP3 H221957 6.266 4.591 2.364 1.1726 -1.6924 -0.9143 + 1030TIP3 OH221958 2.809 2.901 2.186 0.5730 0.4615 0.2821 + 1030TIP3 H121959 2.789 2.938 2.272 -0.4940 -2.2200 1.2852 + 1030TIP3 H221960 2.725 2.869 2.154 0.3727 3.6641 -3.0742 + 1031TIP3 OH221961 3.263 2.492 1.482 0.4106 -0.0432 0.2999 + 1031TIP3 H121962 3.345 2.512 1.437 -0.4533 0.3635 -1.1878 + 1031TIP3 H221963 3.220 2.576 1.493 0.1909 -0.2521 1.0540 + 1032TIP3 OH221964 6.247 5.156 7.434 0.0225 -0.6454 0.1310 + 1032TIP3 H121965 6.197 5.077 7.455 -1.7478 -0.9819 -4.3214 + 1032TIP3 H221966 6.334 5.123 7.409 -0.2109 -1.0212 -0.1899 + 1033TIP3 OH221967 0.406 1.129 9.430 0.4534 -0.3995 -0.6613 + 1033TIP3 H121968 0.316 1.161 9.422 0.8781 0.9421 -0.4435 + 1033TIP3 H221969 0.458 1.194 9.381 1.3078 -1.1170 -0.7254 + 1034TIP3 OH221970 1.005 2.626 8.770 0.0440 -0.0983 0.1039 + 1034TIP3 H121971 1.006 2.661 8.681 -0.4599 0.6638 0.3849 + 1034TIP3 H221972 1.090 2.584 8.781 0.1457 -0.1086 -0.7001 + 1035TIP3 OH221973 6.467 1.037 7.920 0.5982 -0.1094 -0.2772 + 1035TIP3 H121974 6.559 1.032 7.895 1.7286 -0.4087 3.3992 + 1035TIP3 H221975 6.459 1.119 7.968 -1.1956 0.0947 -0.8335 + 1036TIP3 OH221976 0.705 0.688 0.780 -0.5015 0.3106 -0.1467 + 1036TIP3 H121977 0.748 0.661 0.862 2.3815 0.9437 -1.3413 + 1036TIP3 H221978 0.687 0.781 0.793 0.0471 0.4354 -0.2289 + 1037TIP3 OH221979 5.098 3.643 9.253 -0.6745 -0.2527 0.7084 + 1037TIP3 H121980 5.114 3.717 9.194 -0.4125 -0.4410 0.5413 + 1037TIP3 H221981 5.021 3.668 9.303 -1.7297 -0.6519 -0.6567 + 1038TIP3 OH221982 0.312 1.195 1.628 0.6932 -0.1810 0.4512 + 1038TIP3 H121983 0.255 1.146 1.688 -0.2584 0.9995 0.5563 + 1038TIP3 H221984 0.293 1.157 1.542 -0.1283 0.0526 0.5133 + 1039TIP3 OH221985 2.128 5.249 7.700 0.5285 -0.3137 -0.5814 + 1039TIP3 H121986 2.206 5.259 7.646 1.5610 -1.2685 0.6685 + 1039TIP3 H221987 2.134 5.320 7.764 0.9739 -1.0252 0.1889 + 1040TIP3 OH221988 2.145 2.373 8.353 -0.0919 0.3816 -0.7631 + 1040TIP3 H121989 2.052 2.387 8.337 0.3076 2.9294 -1.2749 + 1040TIP3 H221990 2.188 2.449 8.314 2.2163 -0.6393 -0.3983 + 1041TIP3 OH221991 1.605 5.534 9.699 -0.0881 -0.6571 -0.0247 + 1041TIP3 H121992 1.570 5.615 9.661 -1.7553 -1.1912 0.2494 + 1041TIP3 H221993 1.673 5.505 9.638 0.3311 0.7875 -0.2703 + 1042TIP3 OH221994 3.408 5.620 9.968 -0.1042 0.3088 -0.2001 + 1042TIP3 H121995 3.356 5.576 10.036 0.0294 1.1505 0.4695 + 1042TIP3 H221996 3.498 5.617 10.002 0.4504 -1.7109 -1.6458 + 1043TIP3 OH221997 3.003 6.088 7.823 0.2240 0.1271 -0.3440 + 1043TIP3 H121998 2.939 6.053 7.885 2.4071 -1.9636 0.9216 + 1043TIP3 H221999 3.059 6.145 7.876 0.2142 0.8953 -1.1351 + 1044TIP3 OH222000 5.346 3.439 1.002 -0.3949 0.2685 0.1932 + 1044TIP3 H122001 5.434 3.460 1.033 -1.0492 -0.0180 2.3887 + 1044TIP3 H222002 5.308 3.524 0.980 0.2199 0.4431 -0.2364 + 1045TIP3 OH222003 4.697 6.531 0.826 0.2898 0.0741 0.2815 + 1045TIP3 H122004 4.631 6.547 0.893 0.2847 -0.1147 0.3238 + 1045TIP3 H222005 4.745 6.454 0.858 1.2190 0.8334 0.7887 + 1046TIP3 OH222006 0.820 2.273 2.647 -0.2056 -0.1596 0.5203 + 1046TIP3 H122007 0.755 2.343 2.651 0.3261 0.4376 -0.5882 + 1046TIP3 H222008 0.776 2.200 2.604 -0.2549 0.1276 0.0740 + 1047TIP3 OH222009 3.480 5.542 1.107 0.0696 0.1432 0.5490 + 1047TIP3 H122010 3.494 5.632 1.076 2.3308 -0.7087 -1.2270 + 1047TIP3 H222011 3.476 5.550 1.202 1.0427 2.0644 0.4915 + 1048TIP3 OH222012 6.342 1.907 1.033 0.1890 -0.1853 0.5389 + 1048TIP3 H122013 6.331 1.896 1.127 0.2120 -0.4730 0.5087 + 1048TIP3 H222014 6.434 1.928 1.021 0.3770 -0.9938 0.5081 + 1049TIP3 OH222015 3.212 6.328 6.430 0.0938 -0.3874 -0.3875 + 1049TIP3 H122016 3.226 6.382 6.352 1.4939 -0.7640 -0.4340 + 1049TIP3 H222017 3.295 6.334 6.477 0.0090 -1.8666 -0.0082 + 1050TIP3 OH222018 1.405 6.059 0.466 0.7442 -0.7272 -0.2557 + 1050TIP3 H122019 1.359 6.132 0.425 -1.4470 -1.7153 0.2820 + 1050TIP3 H222020 1.388 5.985 0.408 0.2261 -1.4644 0.7987 + 1051TIP3 OH222021 6.181 1.511 8.064 -0.6121 0.2970 -0.2631 + 1051TIP3 H122022 6.253 1.477 8.012 -1.2930 -0.6101 -0.6405 + 1051TIP3 H222023 6.204 1.489 8.155 -0.3762 0.0859 -0.3738 + 1052TIP3 OH222024 5.487 4.565 7.913 0.5894 -0.1028 -0.4888 + 1052TIP3 H122025 5.453 4.628 7.976 -1.0923 -1.1446 -0.2789 + 1052TIP3 H222026 5.526 4.618 7.844 -2.1986 1.2787 -1.1443 + 1053TIP3 OH222027 2.552 1.117 0.347 0.3086 -0.2588 -0.0233 + 1053TIP3 H122028 2.514 1.123 0.435 1.7673 -0.5923 0.6614 + 1053TIP3 H222029 2.477 1.105 0.289 -0.7198 0.4369 1.1238 + 1054TIP3 OH222030 3.305 4.538 1.918 0.4400 -0.0944 -0.4947 + 1054TIP3 H122031 3.369 4.579 1.976 -1.4917 1.3525 0.7210 + 1054TIP3 H222032 3.255 4.480 1.975 -0.5383 0.2331 -1.0084 + 1055TIP3 OH222033 6.480 2.993 2.166 -0.0007 -0.0773 -0.1566 + 1055TIP3 H122034 6.410 2.941 2.206 0.7061 -0.8082 0.1401 + 1055TIP3 H222035 6.443 3.082 2.160 -0.1169 0.1027 2.2267 + 1056TIP3 OH222036 5.150 5.894 8.167 0.1820 0.3616 0.5913 + 1056TIP3 H122037 5.219 5.829 8.177 0.4417 0.6518 0.7091 + 1056TIP3 H222038 5.135 5.899 8.072 -1.8295 -1.9161 0.6914 + 1057TIP3 OH222039 3.345 0.734 1.572 -0.0303 -0.3043 0.6381 + 1057TIP3 H122040 3.335 0.779 1.488 -0.6497 0.5122 1.1302 + 1057TIP3 H222041 3.295 0.653 1.562 0.8510 -0.7773 -0.1577 + 1058TIP3 OH222042 5.322 5.325 0.820 -0.2376 0.0793 0.0344 + 1058TIP3 H122043 5.320 5.413 0.858 -1.2205 0.0025 0.1794 + 1058TIP3 H222044 5.298 5.338 0.729 1.1231 0.1353 -0.3415 + 1059TIP3 OH222045 5.564 1.561 0.540 0.1429 -1.0157 0.5622 + 1059TIP3 H122046 5.581 1.639 0.594 -0.5650 0.0490 -0.6850 + 1059TIP3 H222047 5.637 1.503 0.560 -0.3011 -0.8783 2.9676 + 1060TIP3 OH222048 0.127 6.637 2.389 0.1312 0.6474 -0.3066 + 1060TIP3 H122049 0.080 6.563 2.351 -0.1164 0.5987 0.0960 + 1060TIP3 H222050 0.060 6.704 2.403 -0.2887 -0.2402 2.4186 + 1061TIP3 OH222051 2.470 4.818 8.549 -0.2946 1.0017 0.7570 + 1061TIP3 H122052 2.397 4.782 8.599 -2.7882 -1.3552 -3.9415 + 1061TIP3 H222053 2.434 4.894 8.504 0.1158 0.0599 -1.2950 + 1062TIP3 OH222054 2.744 2.817 8.158 0.5088 0.5569 0.1961 + 1062TIP3 H122055 2.826 2.797 8.202 0.8017 0.2070 -0.4886 + 1062TIP3 H222056 2.680 2.757 8.197 0.5600 0.8620 0.7616 + 1063TIP3 OH222057 6.365 6.186 7.529 -0.3811 -0.7848 0.3608 + 1063TIP3 H122058 6.420 6.263 7.540 -2.7271 1.1347 -0.4366 + 1063TIP3 H222059 6.352 6.178 7.435 -0.5777 -1.8451 0.4629 + 1064TIP3 OH222060 2.109 4.769 1.635 0.4087 0.4550 -0.0410 + 1064TIP3 H122061 2.122 4.680 1.602 1.0250 1.3598 -2.4190 + 1064TIP3 H222062 2.173 4.778 1.706 -0.8876 -1.5359 1.5003 + 1065TIP3 OH222063 4.899 5.671 2.691 0.4564 0.1489 -0.5467 + 1065TIP3 H122064 4.859 5.645 2.774 0.5604 -3.0571 -1.3679 + 1065TIP3 H222065 4.974 5.724 2.716 1.2287 -1.7626 1.5585 + 1066TIP3 OH222066 0.346 1.578 8.716 -0.6179 0.3435 0.2666 + 1066TIP3 H122067 0.308 1.505 8.765 -0.5566 -0.2900 -0.6197 + 1066TIP3 H222068 0.374 1.640 8.784 -1.1115 -0.2322 1.0073 + 1067TIP3 OH222069 1.115 5.655 9.181 0.3585 0.0185 0.0676 + 1067TIP3 H122070 1.053 5.629 9.250 -1.2203 1.3390 -0.7667 + 1067TIP3 H222071 1.078 5.617 9.101 0.8813 0.4303 -0.3732 + 1068TIP3 OH222072 2.263 1.517 9.700 -0.4064 0.7833 0.1132 + 1068TIP3 H122073 2.209 1.524 9.621 -0.3566 -1.2300 -0.1590 + 1068TIP3 H222074 2.352 1.540 9.671 -0.1625 -1.0653 -0.7620 + 1069TIP3 OH222075 4.775 4.950 9.664 0.3152 -0.0434 -0.3288 + 1069TIP3 H122076 4.819 4.871 9.693 0.0540 -0.4315 -0.9625 + 1069TIP3 H222077 4.700 4.919 9.613 -1.1554 0.5813 1.3311 + 1070TIP3 OH222078 3.512 3.007 9.603 -0.7298 -0.1050 -0.0937 + 1070TIP3 H122079 3.445 2.940 9.589 -1.9514 1.1432 -0.4370 + 1070TIP3 H222080 3.576 2.993 9.532 -1.0358 -0.8197 -0.2322 + 1071TIP3 OH222081 5.371 1.497 7.702 0.4298 -0.0193 0.5023 + 1071TIP3 H122082 5.387 1.511 7.795 0.6893 1.8662 0.2148 + 1071TIP3 H222083 5.306 1.563 7.678 1.4873 0.5680 -0.9479 + 1072TIP3 OH222084 1.654 1.769 8.965 0.7296 -0.2488 -0.0032 + 1072TIP3 H122085 1.682 1.839 9.024 -0.2441 1.1221 -1.0828 + 1072TIP3 H222086 1.560 1.760 8.981 0.7426 -0.9390 -0.2661 + 1073TIP3 OH222087 0.903 2.657 7.513 0.2053 0.3709 -0.4118 + 1073TIP3 H122088 0.990 2.675 7.548 0.2895 0.0440 -0.4552 + 1073TIP3 H222089 0.906 2.688 7.423 0.1083 0.8563 -0.2508 + 1074TIP3 OH222090 4.407 0.636 9.470 0.4647 0.0170 0.0955 + 1074TIP3 H122091 4.455 0.664 9.548 0.3797 -2.6748 1.2579 + 1074TIP3 H222092 4.473 0.594 9.415 0.2876 0.7615 -0.7025 + 1075TIP3 OH222093 4.575 0.010 0.144 0.2852 0.5876 -0.1852 + 1075TIP3 H122094 4.516 0.084 0.152 1.0592 1.3120 -0.9843 + 1075TIP3 H222095 4.645 0.027 0.207 -0.3949 -0.3400 0.8647 + 1076TIP3 OH222096 1.794 3.544 7.303 -0.0672 -0.2993 0.6218 + 1076TIP3 H122097 1.783 3.482 7.231 1.4360 0.3643 -0.2316 + 1076TIP3 H222098 1.827 3.491 7.375 -0.1620 -0.7344 0.3502 + 1077TIP3 OH222099 5.141 0.065 0.810 -0.1292 -0.1004 -0.5584 + 1077TIP3 H122100 5.082 -0.009 0.796 1.0907 -1.6293 1.8373 + 1077TIP3 H222101 5.220 0.042 0.761 0.0934 -0.1888 -0.1602 + 1078TIP3 OH222102 1.631 0.968 0.042 0.8044 -0.5639 -0.3123 + 1078TIP3 H122103 1.692 0.901 0.074 0.9749 0.1317 0.8863 + 1078TIP3 H222104 1.680 1.049 0.048 0.6838 -0.3367 -1.9930 + 1079TIP3 OH222105 6.122 3.444 2.686 -0.1424 0.0412 -0.1329 + 1079TIP3 H122106 6.067 3.509 2.731 -1.4000 -0.5548 -0.7341 + 1079TIP3 H222107 6.144 3.380 2.754 -1.2944 -0.3880 -0.1372 + 1080TIP3 OH222108 0.842 2.237 9.359 0.0553 0.2857 -0.5837 + 1080TIP3 H122109 0.779 2.170 9.330 -0.6682 0.8846 -0.4179 + 1080TIP3 H222110 0.890 2.261 9.279 -1.3348 1.3018 -1.1529 + 1081TIP3 OH222111 1.026 1.809 0.235 -0.5423 -0.0877 0.4886 + 1081TIP3 H122112 0.946 1.833 0.281 -0.2699 1.7913 0.0723 + 1081TIP3 H222113 0.997 1.789 0.145 -0.6762 -0.5618 0.6347 + 1082TIP3 OH222114 5.969 1.350 0.025 -0.0626 -0.8263 -0.2256 + 1082TIP3 H122115 6.050 1.398 0.011 -0.2424 -0.7318 -1.0093 + 1082TIP3 H222116 5.992 1.258 0.009 -0.4397 -0.6451 -2.1036 + 1083TIP3 OH222117 4.505 3.728 7.945 0.1929 -0.5495 -0.3123 + 1083TIP3 H122118 4.465 3.692 7.865 0.3073 -3.3858 0.7633 + 1083TIP3 H222119 4.448 3.697 8.016 2.5509 -2.1351 1.0280 + 1084TIP3 OH222120 5.686 0.375 8.080 0.2845 -0.1485 0.2944 + 1084TIP3 H122121 5.641 0.303 8.125 2.0127 -2.3037 -1.2078 + 1084TIP3 H222122 5.771 0.381 8.123 -0.0968 1.5763 0.8919 + 1085TIP3 OH222123 5.308 3.523 8.416 0.6820 -0.3470 0.0557 + 1085TIP3 H122124 5.333 3.595 8.474 2.2320 -1.1137 0.4097 + 1085TIP3 H222125 5.219 3.544 8.388 0.3909 0.7289 1.6508 + 1086TIP3 OH222126 1.668 6.140 1.009 0.1276 -0.2992 -0.3599 + 1086TIP3 H122127 1.750 6.173 1.045 -0.9282 1.8160 0.3083 + 1086TIP3 H222128 1.602 6.167 1.073 -0.9930 -3.0232 -0.2535 + 1087TIP3 OH222129 5.070 6.126 0.988 -0.5907 -0.3975 -0.0895 + 1087TIP3 H122130 5.076 6.151 1.080 -0.8452 -0.0182 -0.1748 + 1087TIP3 H222131 5.140 6.061 0.976 -0.5184 -0.4038 0.3536 + 1088TIP3 OH222132 0.821 0.925 2.789 0.0574 -0.1836 -0.1936 + 1088TIP3 H122133 0.899 0.897 2.740 0.9986 0.3998 0.9104 + 1088TIP3 H222134 0.747 0.896 2.736 1.0223 1.1946 -2.4251 + 1089TIP3 OH222135 2.906 1.219 2.637 -0.1208 0.3750 0.0302 + 1089TIP3 H122136 2.974 1.284 2.649 -0.3989 0.5928 0.4742 + 1089TIP3 H222137 2.897 1.178 2.723 -0.6305 0.4288 0.0054 + 1090TIP3 OH222138 2.334 0.127 0.226 0.0305 0.3447 0.4289 + 1090TIP3 H122139 2.343 0.090 0.314 -0.3726 1.1019 0.7993 + 1090TIP3 H222140 2.421 0.162 0.206 -0.3279 1.7881 1.2853 + 1091TIP3 OH222141 2.560 2.515 7.687 -0.0981 -0.3127 -0.4192 + 1091TIP3 H122142 2.587 2.600 7.652 -0.5163 0.7656 1.7362 + 1091TIP3 H222143 2.506 2.477 7.617 0.7274 0.8296 -1.7297 + 1092TIP3 OH222144 4.740 4.839 2.420 -0.3300 0.1220 -0.5397 + 1092TIP3 H122145 4.671 4.840 2.486 0.6239 0.4715 0.4804 + 1092TIP3 H222146 4.743 4.929 2.387 0.7939 0.5564 0.6802 + 1093TIP3 OH222147 1.544 4.144 8.568 -0.5970 0.0311 0.1922 + 1093TIP3 H122148 1.494 4.068 8.537 -1.2624 -0.0399 1.3899 + 1093TIP3 H222149 1.502 4.219 8.528 -0.7103 -0.1471 -0.0248 + 1094TIP3 OH222150 0.241 1.160 1.363 -0.4163 0.1936 -0.1258 + 1094TIP3 H122151 0.239 1.117 1.278 0.8940 0.6499 -0.4190 + 1094TIP3 H222152 0.188 1.239 1.352 -0.6197 0.0184 -0.3845 + 1095TIP3 OH222153 1.814 0.249 2.172 -0.4195 0.2670 0.5712 + 1095TIP3 H122154 1.751 0.305 2.218 1.3526 -0.2145 3.9490 + 1095TIP3 H222155 1.865 0.208 2.242 0.2277 -3.4561 -1.7856 + 1096TIP3 OH222156 3.789 1.953 0.794 -0.0191 -0.1536 -0.2060 + 1096TIP3 H122157 3.721 2.012 0.761 0.0833 -0.3524 -0.7826 + 1096TIP3 H222158 3.745 1.870 0.807 -0.6161 0.4798 2.3921 + 1097TIP3 OH222159 5.908 0.367 2.102 -0.0247 0.4442 0.0907 + 1097TIP3 H122160 5.883 0.275 2.114 0.6309 0.1121 -0.9385 + 1097TIP3 H222161 5.831 0.417 2.128 -1.9064 -0.5394 -3.0419 + 1098TIP3 OH222162 1.131 5.597 8.790 -0.2835 0.3869 0.3641 + 1098TIP3 H122163 1.186 5.548 8.728 -0.9780 0.7973 -0.5963 + 1098TIP3 H222164 1.102 5.531 8.852 -0.1195 -0.1704 -0.1352 + 1099TIP3 OH222165 6.371 5.350 6.501 -0.2473 1.0581 0.0150 + 1099TIP3 H122166 6.352 5.281 6.437 -0.3497 0.1916 0.9584 + 1099TIP3 H222167 6.460 5.377 6.480 -0.2994 0.8219 -0.5346 + 1100TIP3 OH222168 3.365 4.368 0.479 0.4154 -0.0670 0.4957 + 1100TIP3 H122169 3.438 4.309 0.501 0.5831 -0.1746 -0.3018 + 1100TIP3 H222170 3.379 4.445 0.534 1.4289 0.1239 0.0123 + 1101TIP3 OH222171 5.435 3.604 1.436 -0.2455 -0.0285 0.1829 + 1101TIP3 H122172 5.346 3.623 1.407 -0.5114 0.0627 1.0250 + 1101TIP3 H222173 5.432 3.615 1.531 0.6794 0.0270 0.2147 + 1102TIP3 OH222174 0.889 2.022 8.110 0.5491 -0.0125 0.5860 + 1102TIP3 H122175 0.957 1.972 8.066 -0.6313 -2.0978 0.9812 + 1102TIP3 H222176 0.936 2.078 8.171 1.9935 0.1346 -0.6220 + 1103TIP3 OH222177 3.001 1.451 0.552 0.7245 -0.3785 -0.3386 + 1103TIP3 H122178 3.013 1.365 0.511 1.7923 -0.5981 0.4026 + 1103TIP3 H222179 2.906 1.464 0.551 0.4960 -1.7794 -0.0358 + 1104TIP3 OH222180 3.198 5.370 1.167 0.4597 0.3198 0.0587 + 1104TIP3 H122181 3.274 5.315 1.186 -0.3156 -1.2206 -1.1972 + 1104TIP3 H222182 3.136 5.313 1.123 -1.2505 1.6791 0.5734 + 1105TIP3 OH222183 0.830 3.505 2.567 0.5486 -0.1282 -0.0099 + 1105TIP3 H122184 0.743 3.524 2.531 0.7314 -0.5441 -0.6844 + 1105TIP3 H222185 0.866 3.591 2.588 -0.0644 0.0419 0.3739 + 1106TIP3 OH222186 1.096 5.373 8.436 0.2779 -0.8534 0.0021 + 1106TIP3 H122187 1.029 5.309 8.463 -1.1363 1.0097 1.1200 + 1106TIP3 H222188 1.173 5.350 8.489 -0.8629 -0.4017 1.9538 + 1107TIP3 OH222189 1.056 4.313 9.722 0.0856 -0.6898 0.0510 + 1107TIP3 H122190 1.097 4.383 9.773 0.7647 -0.3495 -0.9385 + 1107TIP3 H222191 1.027 4.249 9.788 1.1425 -0.3718 0.8422 + 1108TIP3 OH222192 0.573 4.791 6.949 -0.0564 0.3066 -0.4817 + 1108TIP3 H122193 0.522 4.719 6.986 1.0887 -1.6655 -2.5162 + 1108TIP3 H222194 0.581 4.771 6.856 0.7608 2.8205 -1.0461 + 1109TIP3 OH222195 1.312 1.900 0.797 0.0761 0.0655 0.4404 + 1109TIP3 H122196 1.310 1.828 0.861 1.3800 -1.2957 -0.9628 + 1109TIP3 H222197 1.352 1.972 0.845 2.9138 -1.5297 0.7106 + 1110TIP3 OH222198 1.417 5.377 9.132 -0.9885 0.1858 0.4220 + 1110TIP3 H122199 1.350 5.314 9.156 0.7452 -1.2779 1.7735 + 1110TIP3 H222200 1.451 5.346 9.048 1.4287 -2.2499 2.1137 + 1111TIP3 OH222201 1.665 4.234 6.461 0.4677 0.0399 -0.1389 + 1111TIP3 H122202 1.624 4.317 6.484 -1.4632 -0.7513 -0.5704 + 1111TIP3 H222203 1.619 4.168 6.513 0.7137 -0.9601 -1.1337 + 1112TIP3 OH222204 5.176 3.434 2.949 0.2957 0.1139 -0.4224 + 1112TIP3 H122205 5.128 3.351 2.947 -0.2307 0.2603 -5.0944 + 1112TIP3 H222206 5.109 3.500 2.966 0.8416 -0.2045 4.2197 + 1113TIP3 OH222207 5.920 5.684 8.997 -0.5014 -0.2036 0.0681 + 1113TIP3 H122208 5.863 5.715 9.068 -1.9338 0.4417 -1.3047 + 1113TIP3 H222209 5.866 5.691 8.919 1.2155 -0.4035 -1.1805 + 1114TIP3 OH222210 5.369 4.956 7.962 0.3196 -0.3159 -0.6776 + 1114TIP3 H122211 5.311 4.934 7.889 0.5636 -0.5440 -0.8047 + 1114TIP3 H222212 5.345 4.896 8.032 1.4696 -1.4948 -1.2650 + 1115TIP3 OH222213 5.666 2.872 8.268 0.1199 0.3179 -0.4575 + 1115TIP3 H122214 5.734 2.937 8.285 0.9365 -0.4068 -0.9133 + 1115TIP3 H222215 5.609 2.914 8.203 1.0469 0.3080 -1.2975 + 1116TIP3 OH222216 2.013 1.492 0.411 0.4208 0.0990 0.1610 + 1116TIP3 H122217 1.993 1.454 0.325 -1.0893 0.7219 0.2028 + 1116TIP3 H222218 1.997 1.421 0.473 -1.8366 0.5506 0.1902 + 1117TIP3 OH222219 5.926 5.634 7.742 0.8179 -0.2359 -0.1844 + 1117TIP3 H122220 5.939 5.729 7.740 2.0075 -0.3545 0.8135 + 1117TIP3 H222221 6.010 5.597 7.713 0.1863 -0.9904 -1.1148 + 1118TIP3 OH222222 5.696 5.805 8.351 -1.3389 0.1579 0.4756 + 1118TIP3 H122223 5.706 5.714 8.379 -0.9220 0.5585 1.7128 + 1118TIP3 H222224 5.634 5.802 8.278 -2.3151 -0.9749 1.3254 + 1119TIP3 OH222225 3.606 4.947 8.577 0.0147 -0.6280 -0.1932 + 1119TIP3 H122226 3.687 4.916 8.536 -0.7390 1.2468 -3.4319 + 1119TIP3 H222227 3.616 5.042 8.582 -1.8129 -0.3959 -0.2679 + 1120TIP3 OH222228 4.990 3.432 1.700 0.0907 -0.2852 -0.2881 + 1120TIP3 H122229 5.017 3.359 1.757 -2.0985 -1.4521 -0.6324 + 1120TIP3 H222230 4.936 3.487 1.757 0.8536 0.5180 -0.3225 + 1121TIP3 OH222231 1.396 4.094 9.055 0.1563 0.6229 0.4732 + 1121TIP3 H122232 1.348 4.134 9.128 0.7517 0.6362 0.8660 + 1121TIP3 H222233 1.481 4.138 9.055 0.7281 -0.4564 0.7572 + 1122TIP3 OH222234 3.777 0.803 2.052 0.0652 0.4877 -0.2877 + 1122TIP3 H122235 3.825 0.769 1.977 -1.2998 -0.4504 -0.7625 + 1122TIP3 H222236 3.703 0.851 2.014 -0.0900 0.8393 0.4365 + 1123TIP3 OH222237 5.007 3.739 1.459 0.1460 -0.4564 0.1369 + 1123TIP3 H122238 5.005 3.834 1.473 -2.0327 -0.4852 0.2779 + 1123TIP3 H222239 4.917 3.711 1.471 0.5761 -2.4314 -0.8474 + 1124TIP3 OH222240 4.255 5.199 8.246 -0.0144 -0.4701 0.4725 + 1124TIP3 H122241 4.325 5.261 8.268 0.4549 -0.1004 -1.8404 + 1124TIP3 H222242 4.178 5.233 8.293 0.1945 2.0164 -0.8353 + 1125TIP3 OH222243 3.742 0.993 9.363 0.7045 0.4300 0.2946 + 1125TIP3 H122244 3.745 1.088 9.349 -4.2602 0.7681 0.0971 + 1125TIP3 H222245 3.749 0.983 9.458 -2.7065 1.5043 0.7673 + 1126TIP3 OH222246 1.520 1.115 2.073 0.0416 -0.2670 0.4934 + 1126TIP3 H122247 1.601 1.078 2.109 0.3069 -1.6584 -1.3673 + 1126TIP3 H222248 1.492 1.051 2.008 -1.2927 1.3157 -0.5541 + 1127TIP3 OH222249 5.313 5.848 1.646 0.1953 0.3905 -0.1771 + 1127TIP3 H122250 5.263 5.844 1.727 1.5269 3.1327 0.9287 + 1127TIP3 H222251 5.402 5.871 1.674 0.9032 0.5404 -2.3591 + 1128TIP3 OH222252 5.605 2.237 9.222 0.5459 0.2507 0.2296 + 1128TIP3 H122253 5.648 2.291 9.156 3.7355 -2.8820 -0.5275 + 1128TIP3 H222254 5.656 2.250 9.302 0.8221 -0.9616 0.2651 + 1129TIP3 OH222255 6.590 2.010 9.891 -0.7651 -0.0856 -0.1628 + 1129TIP3 H122256 6.516 1.954 9.867 0.5156 -1.1826 -1.7983 + 1129TIP3 H222257 6.554 2.069 9.958 -2.7658 -1.3765 0.0205 + 1130TIP3 OH222258 4.419 1.401 3.236 0.4875 0.6772 -0.2104 + 1130TIP3 H122259 4.427 1.464 3.164 1.7937 0.3143 -0.4078 + 1130TIP3 H222260 4.455 1.448 3.312 -0.7582 1.0096 0.1950 + 1131TIP3 OH222261 4.206 4.089 9.390 0.0146 -0.4416 0.2756 + 1131TIP3 H122262 4.179 4.137 9.469 0.7230 0.7838 -0.1961 + 1131TIP3 H222263 4.203 3.997 9.416 1.3434 -0.0338 2.1235 + 1132TIP3 OH222264 2.306 4.206 3.011 0.0293 0.2598 -0.0830 + 1132TIP3 H122265 2.271 4.253 3.087 1.4370 1.3197 -0.0543 + 1132TIP3 H222266 2.313 4.115 3.041 -1.2508 0.2925 0.3851 + 1133TIP3 OH222267 3.299 0.633 0.072 -0.3443 0.2998 -0.0659 + 1133TIP3 H122268 3.272 0.553 0.027 -0.8250 0.3484 0.1291 + 1133TIP3 H222269 3.219 0.684 0.080 -0.4822 -0.1408 1.7285 + 1134TIP3 OH222270 2.755 2.194 8.639 0.2604 -0.4585 -0.4534 + 1134TIP3 H122271 2.723 2.140 8.567 1.0353 0.6503 -1.6873 + 1134TIP3 H222272 2.683 2.254 8.657 -0.2052 -1.1996 0.2029 + 1135TIP3 OH222273 5.592 0.332 0.151 -0.5816 0.2639 -0.1063 + 1135TIP3 H122274 5.633 0.388 0.217 -0.1174 -0.3662 0.1486 + 1135TIP3 H222275 5.663 0.308 0.091 -1.1282 1.3765 -1.2461 + 1136TIP3 OH222276 0.337 2.327 2.097 -0.2498 -0.0373 -0.0397 + 1136TIP3 H122277 0.418 2.300 2.141 0.6811 0.4220 -1.4048 + 1136TIP3 H222278 0.303 2.246 2.058 1.2679 0.2485 -2.1171 + 1137TIP3 OH222279 5.705 3.549 9.836 0.2444 -0.2042 0.1512 + 1137TIP3 H122280 5.701 3.628 9.888 2.0048 -0.3359 0.5361 + 1137TIP3 H222281 5.688 3.578 9.746 -0.0400 0.4371 0.4104 + 1138TIP3 OH222282 3.572 5.189 2.421 -0.2598 0.2196 0.2873 + 1138TIP3 H122283 3.556 5.274 2.382 -0.5034 -0.4202 -1.0734 + 1138TIP3 H222284 3.494 5.137 2.399 0.0262 -0.4584 0.8072 + 1139TIP3 OH222285 3.989 1.541 3.551 0.0738 0.8955 0.5856 + 1139TIP3 H122286 3.951 1.594 3.481 1.7232 3.5358 1.5277 + 1139TIP3 H222287 4.034 1.470 3.506 -1.3884 0.7780 -0.8028 + 1140TIP3 OH222288 1.959 6.145 7.301 -0.3278 0.0444 -0.4357 + 1140TIP3 H122289 1.892 6.077 7.305 1.4582 -1.7598 2.1189 + 1140TIP3 H222290 2.001 6.132 7.215 -1.4446 -0.6049 -0.9069 + 1141TIP3 OH222291 4.273 0.360 6.749 0.6537 0.0764 -0.6641 + 1141TIP3 H122292 4.230 0.439 6.781 -0.2267 -0.5979 -0.1410 + 1141TIP3 H222293 4.364 0.369 6.777 0.2815 0.3115 0.5069 + 1142TIP3 OH222294 6.417 6.653 8.432 -0.4217 -0.3224 -0.3619 + 1142TIP3 H122295 6.328 6.672 8.403 -0.6458 -1.7420 -0.7116 + 1142TIP3 H222296 6.458 6.609 8.357 0.3714 -0.2315 0.0055 + 1143TIP3 OH222297 3.771 4.368 1.086 -0.2985 -0.4753 0.1272 + 1143TIP3 H122298 3.833 4.380 1.157 -1.6891 1.0862 1.1546 + 1143TIP3 H222299 3.748 4.275 1.089 3.0950 -1.5176 -1.3414 + 1144TIP3 OH222300 3.870 6.263 1.617 -0.3510 -0.4707 0.1370 + 1144TIP3 H122301 3.874 6.275 1.712 -0.8424 1.2619 -0.0241 + 1144TIP3 H222302 3.786 6.220 1.602 0.6693 -2.7526 0.6214 + 1145TIP3 OH222303 0.203 2.029 9.127 -0.0420 0.5992 0.6723 + 1145TIP3 H122304 0.249 2.113 9.117 -1.0016 1.2137 1.3287 + 1145TIP3 H222305 0.272 1.968 9.157 0.3856 1.4816 1.5508 + 1146TIP3 OH222306 1.138 3.607 9.637 -0.4208 -0.1004 0.0007 + 1146TIP3 H122307 1.097 3.635 9.555 1.6811 0.3965 -0.9528 + 1146TIP3 H222308 1.076 3.544 9.675 -1.8297 0.2990 -1.5364 + 1147TIP3 OH222309 4.601 6.558 9.785 -0.5923 -0.0128 -0.4393 + 1147TIP3 H122310 4.646 6.635 9.751 -0.4182 0.5900 1.0628 + 1147TIP3 H222311 4.517 6.592 9.817 -0.6006 -0.4694 0.0457 + 1148TIP3 OH222312 1.246 3.901 9.628 0.2095 -0.5329 0.1406 + 1148TIP3 H122313 1.201 3.952 9.561 2.1878 -0.0606 -0.9077 + 1148TIP3 H222314 1.273 3.821 9.584 1.3563 -0.3072 0.3924 + 1149TIP3 OH222315 0.166 2.505 2.782 -0.3760 -0.3677 -0.2124 + 1149TIP3 H122316 0.142 2.573 2.845 1.3002 -0.7618 0.9311 + 1149TIP3 H222317 0.161 2.549 2.697 -0.8565 0.7409 0.3604 + 1150TIP3 OH222318 4.944 6.023 9.605 0.1160 -0.9287 -0.5573 + 1150TIP3 H122319 4.853 6.035 9.633 -0.6068 -3.0935 -1.7368 + 1150TIP3 H222320 4.995 6.021 9.686 -0.8611 0.2893 0.1179 + 1151TIP3 OH222321 3.610 4.220 0.552 0.1180 0.1703 0.7368 + 1151TIP3 H122322 3.594 4.196 0.644 0.9832 -1.5713 0.4659 + 1151TIP3 H222323 3.703 4.243 0.549 0.4039 -0.9855 0.0879 + 1152TIP3 OH222324 2.896 3.990 7.343 -0.2154 -0.3563 -0.7507 + 1152TIP3 H122325 2.877 3.897 7.332 1.6073 -0.7533 -0.8659 + 1152TIP3 H222326 2.988 3.998 7.321 -0.2338 1.4204 -0.3119 + 1153TIP3 OH222327 3.961 1.786 0.051 1.0938 -0.3550 0.0818 + 1153TIP3 H122328 3.975 1.794 -0.044 -0.0185 -1.3117 -0.1848 + 1153TIP3 H222329 4.044 1.755 0.085 1.0768 -1.4158 -0.7984 + 1154TIP3 OH222330 5.166 6.370 9.069 -0.5879 0.2856 0.1400 + 1154TIP3 H122331 5.130 6.346 8.984 -1.4071 1.0088 0.2675 + 1154TIP3 H222332 5.255 6.401 9.050 -0.1374 -1.1543 -0.2259 + 1155TIP3 OH222333 2.950 1.471 9.609 -0.1982 0.1297 0.1627 + 1155TIP3 H122334 3.033 1.492 9.652 -1.6987 -0.4318 3.6771 + 1155TIP3 H222335 2.946 1.376 9.609 -1.1079 0.1540 0.7066 + 1156TIP3 OH222336 6.324 5.891 0.495 0.0398 -0.5400 -0.3286 + 1156TIP3 H122337 6.330 5.897 0.590 1.0474 -3.6534 -0.0758 + 1156TIP3 H222338 6.393 5.950 0.463 1.4837 -1.4037 1.0305 + 1157TIP3 OH222339 1.470 1.660 2.574 0.3748 0.2315 -0.4278 + 1157TIP3 H122340 1.486 1.751 2.547 -0.2511 0.2779 -0.6519 + 1157TIP3 H222341 1.528 1.608 2.517 0.4819 0.4641 -0.5348 + 1158TIP3 OH222342 4.086 3.350 0.537 0.7164 0.3781 0.1554 + 1158TIP3 H122343 4.115 3.422 0.481 2.6901 0.5235 1.2672 + 1158TIP3 H222344 4.110 3.378 0.626 -1.5163 -0.2196 1.0115 + 1159TIP3 OH222345 3.528 3.231 7.745 -0.6996 -0.2080 -0.0123 + 1159TIP3 H122346 3.492 3.194 7.665 0.2683 0.5658 -0.8288 + 1159TIP3 H222347 3.622 3.231 7.732 -0.5426 0.2604 0.9860 + 1160TIP3 OH222348 5.224 6.083 6.963 -0.1664 -0.0341 0.2952 + 1160TIP3 H122349 5.290 6.130 7.015 -0.9798 0.2348 1.0962 + 1160TIP3 H222350 5.219 5.996 7.003 -1.2417 0.3730 1.0879 + 1161TIP3 OH222351 1.275 1.765 8.068 0.5197 0.4359 -0.5891 + 1161TIP3 H122352 1.308 1.676 8.059 -1.0791 -0.5912 2.1857 + 1161TIP3 H222353 1.308 1.794 8.153 -0.6812 1.6769 -0.5093 + 1162TIP3 OH222354 3.106 5.468 8.570 0.4999 -0.2199 0.6533 + 1162TIP3 H122355 3.098 5.391 8.626 -1.2461 -1.2199 -0.8349 + 1162TIP3 H222356 3.038 5.527 8.600 0.2485 -0.3054 0.2535 + 1163TIP3 OH222357 5.764 1.487 9.340 0.4289 -0.1256 -0.2694 + 1163TIP3 H122358 5.746 1.517 9.429 -0.9702 -0.9433 -0.2397 + 1163TIP3 H222359 5.725 1.400 9.336 -1.2320 0.6140 -2.2305 + 1164TIP3 OH222360 0.856 5.370 0.927 -0.3929 -0.7110 0.5025 + 1164TIP3 H122361 0.914 5.366 1.004 1.0909 2.5050 -0.2667 + 1164TIP3 H222362 0.779 5.418 0.958 0.2514 0.6761 -0.0020 + 1165TIP3 OH222363 2.261 1.547 9.979 0.6560 0.1969 -0.0921 + 1165TIP3 H122364 2.257 1.530 9.885 1.6381 0.0874 -0.1330 + 1165TIP3 H222365 2.305 1.631 9.986 -0.0884 0.5626 0.2543 + 1166TIP3 OH222366 1.043 5.521 0.728 0.2192 0.4169 0.0033 + 1166TIP3 H122367 1.006 5.484 0.808 -0.1306 -0.8069 -0.6871 + 1166TIP3 H222368 1.000 5.471 0.657 0.5268 1.4499 -0.9371 + 1167TIP3 OH222369 4.463 0.245 9.844 0.1609 -0.2646 -0.3113 + 1167TIP3 H122370 4.497 0.206 9.763 0.7273 -1.8053 0.6258 + 1167TIP3 H222371 4.410 0.176 9.883 0.2387 0.3115 0.8457 + 1168TIP3 OH222372 2.463 0.042 0.610 -0.1704 0.0074 0.1201 + 1168TIP3 H122373 2.379 0.077 0.581 -0.8966 -0.7054 1.2923 + 1168TIP3 H222374 2.448 -0.052 0.619 1.0888 -0.3140 -0.7313 + 1169TIP3 OH222375 2.969 2.708 8.265 0.7147 -0.0235 0.4744 + 1169TIP3 H122376 2.927 2.623 8.278 1.7399 -0.9677 -1.8104 + 1169TIP3 H222377 3.057 2.698 8.302 0.6256 0.2765 0.7785 + 1170TIP3 OH222378 0.138 1.098 8.676 -0.4349 -0.7207 0.6899 + 1170TIP3 H122379 0.142 1.086 8.581 -0.0325 1.2206 0.4145 + 1170TIP3 H222380 0.046 1.113 8.695 -0.4215 -0.3970 0.5013 + 1171TIP3 OH222381 3.433 2.331 0.453 0.1982 0.5594 0.1123 + 1171TIP3 H122382 3.423 2.236 0.447 -0.8030 0.7324 -3.0681 + 1171TIP3 H222383 3.521 2.343 0.490 1.1932 -1.6742 -1.2469 + 1172TIP3 OH222384 1.513 5.035 0.899 -0.1719 0.1311 -0.4951 + 1172TIP3 H122385 1.524 5.036 0.994 1.9197 0.3670 -0.6983 + 1172TIP3 H222386 1.508 5.127 0.874 -0.6192 0.0718 -0.6272 + 1173TIP3 OH222387 4.795 1.131 9.652 0.0948 0.4827 -0.4964 + 1173TIP3 H122388 4.864 1.105 9.714 0.2030 2.7777 0.4544 + 1173TIP3 H222389 4.822 1.218 9.622 -1.1821 0.4073 -1.9909 + 1174TIP3 OH222390 1.288 2.576 9.519 -0.1751 -0.5877 -0.4547 + 1174TIP3 H122391 1.266 2.592 9.427 1.5556 -0.3982 -0.8663 + 1174TIP3 H222392 1.213 2.610 9.568 -0.0168 1.7423 -1.6714 + 1175TIP3 OH222393 3.634 2.171 0.279 -0.5695 0.3015 0.1892 + 1175TIP3 H122394 3.567 2.140 0.340 -0.0509 -0.5624 0.3389 + 1175TIP3 H222395 3.682 2.092 0.254 -0.0614 0.8084 -0.4647 + 1176TIP3 OH222396 2.215 6.032 1.160 -0.1478 0.1122 0.4669 + 1176TIP3 H122397 2.237 6.081 1.081 1.4427 -0.6634 0.3749 + 1176TIP3 H222398 2.277 6.063 1.226 0.4133 -1.2251 0.5992 + 1177TIP3 OH222399 5.682 1.995 0.514 0.0007 0.1796 -0.2989 + 1177TIP3 H122400 5.744 2.054 0.558 -1.1202 2.7164 -1.8817 + 1177TIP3 H222401 5.725 1.974 0.431 0.1870 -0.9210 0.0599 + 1178TIP3 OH222402 3.096 3.950 9.342 -0.6193 -0.7343 0.4294 + 1178TIP3 H122403 3.170 3.896 9.312 -1.3266 -1.4204 -0.1133 + 1178TIP3 H222404 3.061 3.988 9.262 1.9326 3.3918 0.9991 + 1179TIP3 OH222405 2.571 2.544 9.716 0.9311 0.6272 0.7464 + 1179TIP3 H122406 2.647 2.567 9.769 0.7387 2.7542 0.1643 + 1179TIP3 H222407 2.496 2.570 9.769 0.3272 -3.6013 2.3832 + 1180TIP3 OH222408 4.062 3.144 8.291 -0.1104 -0.4662 0.1385 + 1180TIP3 H122409 3.973 3.141 8.324 0.4790 -0.2586 1.8518 + 1180TIP3 H222410 4.063 3.080 8.219 -1.4466 -1.0002 0.5626 + 1181TIP3 OH222411 1.667 3.771 7.153 0.1857 -0.1481 0.3258 + 1181TIP3 H122412 1.724 3.719 7.210 2.3509 2.9940 1.3345 + 1181TIP3 H222413 1.696 3.862 7.167 -3.0455 1.3541 -1.5487 + 1182TIP3 OH222414 2.207 1.435 7.609 -0.2903 0.2411 0.0335 + 1182TIP3 H122415 2.161 1.517 7.592 -1.8696 -0.5409 0.4095 + 1182TIP3 H222416 2.171 1.373 7.545 -0.1326 -0.5271 0.6723 + 1183TIP3 OH222417 4.183 0.502 9.361 -0.0571 0.3288 0.0049 + 1183TIP3 H122418 4.137 0.561 9.421 1.1391 -0.0715 1.3627 + 1183TIP3 H222419 4.276 0.518 9.377 0.3369 -2.2850 0.8429 + 1184TIP3 OH222420 1.832 4.244 1.841 -0.4409 -0.6935 -0.7755 + 1184TIP3 H122421 1.811 4.242 1.934 -1.2799 -0.3787 -0.9501 + 1184TIP3 H222422 1.928 4.250 1.838 -0.4222 -0.4725 0.0611 + 1185TIP3 OH222423 3.655 6.314 1.218 0.0951 -0.2718 0.1603 + 1185TIP3 H122424 3.594 6.242 1.206 0.0553 0.1521 -3.0338 + 1185TIP3 H222425 3.710 6.312 1.140 1.8379 1.5422 1.2538 + 1186TIP3 OH222426 2.543 0.549 2.159 -0.4545 -0.9389 0.4290 + 1186TIP3 H122427 2.450 0.554 2.179 -0.5069 0.8788 -0.0821 + 1186TIP3 H222428 2.582 0.622 2.206 0.3664 -0.3813 -1.0469 + 1187TIP3 OH222429 3.848 0.761 9.794 -0.7118 0.0964 0.3299 + 1187TIP3 H122430 3.896 0.750 9.712 0.1784 1.7466 0.5870 + 1187TIP3 H222431 3.911 0.739 9.862 -0.0709 2.7221 0.6876 + 1188TIP3 OH222432 3.271 3.936 7.729 0.3254 -0.5363 -0.7243 + 1188TIP3 H122433 3.340 3.976 7.677 0.6504 -0.2469 -0.0780 + 1188TIP3 H222434 3.317 3.894 7.802 -0.2823 1.0660 0.6250 + 1189TIP3 OH222435 1.695 4.518 1.431 -0.1916 -0.9115 0.5543 + 1189TIP3 H122436 1.654 4.604 1.432 2.3350 0.4439 -1.5886 + 1189TIP3 H222437 1.741 4.513 1.516 0.1008 0.1209 0.4757 + 1190TIP3 OH222438 0.577 4.017 0.465 -0.2076 -0.3023 -0.1201 + 1190TIP3 H122439 0.489 4.042 0.437 -0.2904 -1.0552 -0.5430 + 1190TIP3 H222440 0.631 4.094 0.446 -0.8048 0.2429 0.3345 + 1191TIP3 OH222441 2.756 3.914 8.319 0.3971 0.0678 -0.0856 + 1191TIP3 H122442 2.805 3.866 8.252 -1.1806 -0.2593 -1.0734 + 1191TIP3 H222443 2.727 3.847 8.381 -0.3368 -0.0194 -0.5143 + 1192TIP3 OH222444 0.240 5.207 6.784 0.7878 0.1843 -0.2328 + 1192TIP3 H122445 0.179 5.136 6.764 0.2081 0.8836 -1.0691 + 1192TIP3 H222446 0.267 5.191 6.874 -3.9042 2.0476 1.8342 + 1193TIP3 OH222447 3.811 6.613 0.023 0.0427 -0.3157 0.1876 + 1193TIP3 H122448 3.728 6.594 0.066 0.7629 0.2786 1.9104 + 1193TIP3 H222449 3.850 6.527 0.006 0.2196 -0.5647 1.7307 + 1194TIP3 OH222450 5.621 1.998 1.592 -0.2526 -0.1581 -0.6050 + 1194TIP3 H122451 5.675 1.944 1.648 -1.0571 -1.6008 -1.1756 + 1194TIP3 H222452 5.675 2.015 1.515 0.6281 1.3268 0.2776 + 1195TIP3 OH222453 2.594 3.343 8.440 -0.1571 0.0038 -0.1899 + 1195TIP3 H122454 2.685 3.348 8.413 -0.2781 1.9070 -0.3612 + 1195TIP3 H222455 2.557 3.271 8.388 1.0245 -0.2113 -0.7576 + 1196TIP3 OH222456 2.869 2.829 9.539 -0.0100 -0.1542 1.0864 + 1196TIP3 H122457 2.818 2.752 9.565 -0.6006 0.2968 1.2584 + 1196TIP3 H222458 2.851 2.894 9.606 0.2695 0.2375 0.7849 + 1197TIP3 OH222459 3.675 4.352 7.699 -0.7739 0.2021 -0.2182 + 1197TIP3 H122460 3.639 4.357 7.788 0.5867 0.7850 0.3235 + 1197TIP3 H222461 3.729 4.274 7.699 -0.1907 0.5995 -0.3046 + 1198TIP3 OH222462 4.347 4.810 9.867 -0.3241 -0.0681 0.5656 + 1198TIP3 H122463 4.357 4.900 9.899 0.9603 -0.9638 2.9441 + 1198TIP3 H222464 4.257 4.787 9.891 -0.3070 0.2400 0.9496 + 1199TIP3 OH222465 4.627 2.568 1.919 0.0360 -0.3097 0.3316 + 1199TIP3 H122466 4.595 2.539 1.834 0.3499 -2.3567 0.8712 + 1199TIP3 H222467 4.582 2.512 1.983 -0.5091 1.4536 1.5843 + 1200TIP3 OH222468 2.400 2.004 8.721 0.3239 -0.1966 0.7002 + 1200TIP3 H122469 2.394 1.908 8.728 -2.0381 -0.2017 -0.2920 + 1200TIP3 H222470 2.386 2.035 8.810 -1.5021 -0.7785 0.6721 + 1201TIP3 OH222471 2.804 5.685 7.759 -0.3644 0.6015 -0.2218 + 1201TIP3 H122472 2.776 5.641 7.679 -1.5666 -0.5230 0.7899 + 1201TIP3 H222473 2.851 5.762 7.728 0.8321 -0.7795 -2.0297 + 1202TIP3 OH222474 5.518 0.932 8.288 -0.4118 0.2891 0.3141 + 1202TIP3 H122475 5.423 0.928 8.305 -0.5525 2.4109 0.2396 + 1202TIP3 H222476 5.526 0.981 8.207 0.7730 0.2378 0.3818 + 1203TIP3 OH222477 5.297 0.629 2.432 -0.0670 -0.1885 -0.0142 + 1203TIP3 H122478 5.316 0.588 2.517 -1.1063 -0.9748 -0.1440 + 1203TIP3 H222479 5.313 0.559 2.368 -1.6712 -0.3630 -0.2559 + 1204TIP3 OH222480 4.316 3.362 0.956 0.7238 0.2047 0.4009 + 1204TIP3 H122481 4.301 3.271 0.931 -1.0236 -0.0647 2.1962 + 1204TIP3 H222482 4.247 3.411 0.911 1.0698 0.5188 0.2063 + 1205TIP3 OH222483 3.944 0.610 8.278 -0.5313 0.0447 0.4434 + 1205TIP3 H122484 3.851 0.621 8.298 -0.4023 0.2814 0.9143 + 1205TIP3 H222485 3.945 0.571 8.190 -1.1519 -2.1519 1.3347 + 1206TIP3 OH222486 5.271 3.245 1.590 0.3834 0.1695 0.1689 + 1206TIP3 H122487 5.189 3.272 1.548 -0.0434 0.2859 1.0625 + 1206TIP3 H222488 5.312 3.186 1.526 -1.2802 -1.3772 0.4668 + 1207TIP3 OH222489 5.269 5.203 1.679 -0.1352 0.4974 -0.5679 + 1207TIP3 H122490 5.217 5.228 1.602 -1.1558 -0.1351 -0.0976 + 1207TIP3 H222491 5.237 5.116 1.703 1.3951 -0.0730 -0.4687 + 1208TIP3 OH222492 6.006 4.303 0.828 -0.0943 -0.2845 0.2741 + 1208TIP3 H122493 5.954 4.348 0.894 -0.0902 -0.7642 0.6114 + 1208TIP3 H222494 5.946 4.240 0.789 0.2860 -1.0338 0.8539 + 1209TIP3 OH222495 0.460 0.485 8.428 -0.5018 -0.1761 0.1190 + 1209TIP3 H122496 0.491 0.435 8.504 0.1789 0.4049 0.2309 + 1209TIP3 H222497 0.407 0.422 8.378 0.2514 -0.9814 0.3088 + 1210TIP3 OH222498 3.730 2.324 9.569 -0.1767 -0.6363 0.0561 + 1210TIP3 H122499 3.673 2.306 9.495 0.2964 -1.5048 -0.1155 + 1210TIP3 H222500 3.809 2.362 9.530 -0.7141 0.8134 0.3160 + 1211TIP3 OH222501 1.196 5.059 1.213 -0.4940 -0.0435 -0.2837 + 1211TIP3 H122502 1.208 5.041 1.306 1.6641 0.0040 -0.5168 + 1211TIP3 H222503 1.184 4.973 1.173 -2.8693 0.0109 0.1541 + 1212TIP3 OH222504 0.974 0.247 9.694 0.2359 -0.0858 -0.0565 + 1212TIP3 H122505 1.060 0.286 9.712 0.3768 -0.4448 0.0569 + 1212TIP3 H222506 0.966 0.176 9.757 0.9415 -1.6662 -1.6432 + 1213TIP3 OH222507 3.877 1.218 1.257 -0.2788 -0.0341 0.7040 + 1213TIP3 H122508 3.963 1.190 1.290 -0.5708 1.1562 2.6511 + 1213TIP3 H222509 3.814 1.167 1.308 -0.7490 0.7649 0.9322 + 1214TIP3 OH222510 3.783 3.804 1.358 -0.4035 0.5926 0.0299 + 1214TIP3 H122511 3.727 3.850 1.420 0.0774 -1.6314 2.2827 + 1214TIP3 H222512 3.744 3.717 1.350 2.4675 -0.9755 1.5358 + 1215TIP3 OH222513 4.314 5.459 2.734 -0.2395 0.4280 -0.6455 + 1215TIP3 H122514 4.223 5.429 2.728 0.0613 -0.6362 -0.1632 + 1215TIP3 H222515 4.335 5.452 2.827 0.6545 -0.3614 -0.8850 + 1216TIP3 OH222516 6.090 5.191 2.432 -0.2516 0.1826 0.6838 + 1216TIP3 H122517 6.045 5.200 2.516 0.0106 1.6471 0.6959 + 1216TIP3 H222518 6.111 5.281 2.407 0.2544 -0.2879 -0.6364 + 1217TIP3 OH222519 2.717 2.561 2.067 0.1236 -0.4087 0.1718 + 1217TIP3 H122520 2.673 2.604 2.140 -0.4782 -0.1945 -0.3120 + 1217TIP3 H222521 2.810 2.580 2.081 -0.1432 1.4032 -0.2321 + 1218TIP3 OH222522 4.382 3.924 2.382 -0.1876 -0.2193 -0.1472 + 1218TIP3 H122523 4.287 3.917 2.373 -0.1454 0.0111 -0.8071 + 1218TIP3 H222524 4.395 3.964 2.468 -0.6926 -0.0313 -0.1562 + 1219TIP3 OH222525 0.120 4.472 2.419 0.5710 0.4385 -0.3443 + 1219TIP3 H122526 0.100 4.565 2.407 0.1792 0.2661 -1.0752 + 1219TIP3 H222527 0.077 4.428 2.346 -1.6917 -0.6470 1.4948 + 1220TIP3 OH222528 0.125 5.266 1.832 0.0111 -0.1949 -0.2868 + 1220TIP3 H122529 0.201 5.323 1.841 -0.6025 0.4430 1.1411 + 1220TIP3 H222530 0.153 5.183 1.872 -0.9084 0.9356 3.0140 + 1221TIP3 OH222531 1.036 6.450 6.418 -0.3935 -0.0696 0.9570 + 1221TIP3 H122532 1.090 6.395 6.475 0.0228 0.5132 1.1362 + 1221TIP3 H222533 0.946 6.427 6.440 -0.2647 -2.2104 -0.4517 + 1222TIP3 OH222534 0.310 3.313 7.943 -0.2437 0.1115 0.3051 + 1222TIP3 H122535 0.265 3.260 7.877 -1.5570 -1.2946 2.2184 + 1222TIP3 H222536 0.285 3.403 7.922 0.4591 -0.1313 -1.8648 + 1223TIP3 OH222537 4.858 6.227 7.221 0.1360 -0.3014 -0.1042 + 1223TIP3 H122538 4.790 6.237 7.154 0.2626 -0.1357 -0.2074 + 1223TIP3 H222539 4.843 6.140 7.257 0.1203 -0.4236 -0.4067 + 1224TIP3 OH222540 3.988 5.106 7.747 -0.2099 -0.0949 0.7799 + 1224TIP3 H122541 3.941 5.178 7.788 0.3888 1.6891 -1.4325 + 1224TIP3 H222542 4.075 5.143 7.727 -0.2809 -0.9778 -1.4682 + 1225TIP3 OH222543 3.598 1.947 8.601 0.5157 0.8816 -0.3211 + 1225TIP3 H122544 3.566 1.919 8.515 0.1340 -0.5445 0.2456 + 1225TIP3 H222545 3.538 1.905 8.663 1.1388 1.4129 0.6629 + 1226TIP3 OH222546 3.405 5.723 8.660 0.1378 -0.5119 -0.4151 + 1226TIP3 H122547 3.397 5.722 8.565 0.0108 -0.2524 -0.4087 + 1226TIP3 H222548 3.489 5.680 8.678 0.7266 0.4929 -0.7126 + 1227TIP3 OH222549 5.918 3.049 2.509 -0.3382 -0.1487 0.2374 + 1227TIP3 H122550 5.872 3.009 2.435 -0.5181 -1.2684 0.9204 + 1227TIP3 H222551 5.877 3.010 2.586 2.4210 -2.0804 0.8934 + 1228TIP3 OH222552 0.703 0.938 7.612 0.4995 -0.0271 -0.1627 + 1228TIP3 H122553 0.706 0.943 7.516 -1.2432 -0.8570 -0.3035 + 1228TIP3 H222554 0.792 0.915 7.637 0.9680 0.0884 -1.5894 + 1229TIP3 OH222555 1.130 2.490 0.956 0.5297 0.2833 -0.2649 + 1229TIP3 H122556 1.064 2.427 0.928 1.1289 -0.0359 -1.0192 + 1229TIP3 H222557 1.094 2.530 1.035 -1.4473 1.5396 -1.7091 + 1230TIP3 OH222558 3.350 5.665 7.722 0.1562 -0.1524 0.5595 + 1230TIP3 H122559 3.398 5.698 7.797 -0.5331 -0.5597 1.1957 + 1230TIP3 H222560 3.318 5.743 7.677 -1.5388 0.1018 2.0909 + 1231TIP3 OH222561 5.157 0.549 1.323 -0.1090 0.7639 0.1722 + 1231TIP3 H122562 5.229 0.585 1.271 0.6325 -0.0887 0.5715 + 1231TIP3 H222563 5.078 0.588 1.285 0.5782 1.9881 -0.0449 + 1232TIP3 OH222564 4.277 1.394 3.492 0.8871 0.1797 -0.4210 + 1232TIP3 H122565 4.249 1.412 3.582 -0.1704 -0.4286 -0.6214 + 1232TIP3 H222566 4.341 1.322 3.501 -0.7233 -1.3047 -0.2983 + 1233TIP3 OH222567 0.619 2.192 1.222 0.4286 -0.2523 0.1905 + 1233TIP3 H122568 0.595 2.151 1.138 0.3488 0.4387 -0.1309 + 1233TIP3 H222569 0.675 2.127 1.264 1.3175 -0.2023 -0.8555 + 1234TIP3 OH222570 1.870 5.896 2.716 0.4393 0.1635 0.1370 + 1234TIP3 H122571 1.807 5.909 2.787 2.0278 2.7348 1.2079 + 1234TIP3 H222572 1.844 5.958 2.648 1.5603 1.0152 0.4519 + 1235TIP3 OH222573 3.455 0.088 1.317 0.3405 -0.0393 0.2229 + 1235TIP3 H122574 3.388 0.066 1.252 0.7270 -1.2505 0.2099 + 1235TIP3 H222575 3.443 0.182 1.332 -1.5995 -0.2837 0.5072 + 1236TIP3 OH222576 2.959 5.989 2.561 0.3471 -0.2379 -0.2861 + 1236TIP3 H122577 3.038 5.972 2.612 0.7141 0.3042 -0.6689 + 1236TIP3 H222578 2.987 5.984 2.470 -0.0363 0.0576 -0.4222 + 1237TIP3 OH222579 5.054 0.596 1.742 -0.3090 -0.5291 -0.1982 + 1237TIP3 H122580 5.132 0.593 1.797 -0.0881 -0.4672 -0.5065 + 1237TIP3 H222581 5.001 0.665 1.781 0.8921 1.1808 -1.4062 + 1238TIP3 OH222582 2.802 1.552 7.857 0.1048 0.3458 0.1150 + 1238TIP3 H122583 2.767 1.463 7.865 1.6230 -0.3507 -0.6217 + 1238TIP3 H222584 2.872 1.556 7.922 1.1726 0.4114 -1.0178 + 1239TIP3 OH222585 4.649 6.141 1.999 0.4867 -0.2167 -0.2755 + 1239TIP3 H122586 4.639 6.177 2.087 -0.7843 -0.3390 -0.3460 + 1239TIP3 H222587 4.666 6.048 2.013 -1.2647 -0.5530 -0.1502 + 1240TIP3 OH222588 3.829 5.670 8.318 -0.5923 0.0259 -0.5307 + 1240TIP3 H122589 3.740 5.671 8.353 -0.6584 -2.7817 -0.4014 + 1240TIP3 H222590 3.842 5.758 8.282 -2.4576 1.3191 1.7047 + 1241TIP3 OH222591 6.635 2.741 1.701 0.0601 -0.2469 0.1480 + 1241TIP3 H122592 6.641 2.767 1.793 -0.2059 -0.9009 0.3547 + 1241TIP3 H222593 6.642 2.646 1.702 0.8939 -0.2138 -0.5846 + 1242TIP3 OH222594 6.674 0.949 8.964 -0.3053 -0.6411 0.5768 + 1242TIP3 H122595 6.687 0.996 8.882 1.0025 -2.0124 -0.0409 + 1242TIP3 H222596 6.579 0.946 8.975 -0.5071 -0.5231 -0.9308 + 1243TIP3 OH222597 4.768 1.074 0.799 -0.1161 -0.5899 0.4074 + 1243TIP3 H122598 4.763 1.030 0.884 -0.4232 -0.2314 0.5747 + 1243TIP3 H222599 4.813 1.011 0.742 -1.4997 -1.5729 0.3552 + 1244TIP3 OH222600 3.635 0.412 8.670 -0.0178 0.0027 -0.1115 + 1244TIP3 H122601 3.703 0.469 8.706 -1.1113 1.9147 -0.9392 + 1244TIP3 H222602 3.677 0.326 8.663 2.2619 1.0692 -0.4868 + 1245TIP3 OH222603 6.040 3.500 8.857 -0.2798 -0.5969 0.1539 + 1245TIP3 H122604 6.074 3.452 8.932 0.6481 -0.6879 -0.3026 + 1245TIP3 H222605 5.945 3.493 8.864 -0.2382 -0.0330 1.6785 + 1246TIP3 OH222606 0.323 6.511 1.334 -0.4894 0.2451 0.4858 + 1246TIP3 H122607 0.311 6.440 1.398 -0.1210 -0.0106 0.2765 + 1246TIP3 H222608 0.328 6.466 1.250 -1.2381 0.5981 0.2411 + 1247TIP3 OH222609 3.811 1.042 8.459 0.0292 0.0130 0.0707 + 1247TIP3 H122610 3.871 1.112 8.436 0.3496 -0.5052 -0.7294 + 1247TIP3 H222611 3.771 1.016 8.375 -1.8486 0.8244 0.6581 + 1248TIP3 OH222612 4.016 3.627 8.839 -0.3223 0.5263 0.6247 + 1248TIP3 H122613 3.935 3.679 8.842 -0.6534 0.0404 0.2592 + 1248TIP3 H222614 3.986 3.536 8.844 0.1916 0.3363 0.3023 + 1249TIP3 OH222615 5.185 3.000 7.380 -0.2571 -0.0643 -0.0255 + 1249TIP3 H122616 5.213 2.968 7.466 0.1821 0.0017 -0.1414 + 1249TIP3 H222617 5.122 3.069 7.399 -0.1677 -0.0576 0.2469 + 1250TIP3 OH222618 4.375 4.981 7.699 0.1088 0.3809 -0.6248 + 1250TIP3 H122619 4.313 4.921 7.658 -0.3538 -0.6646 1.4338 + 1250TIP3 H222620 4.364 5.064 7.652 -0.2384 -0.7443 -2.6402 + 1251TIP3 OH222621 1.272 2.476 8.728 -0.0456 0.4852 -0.2765 + 1251TIP3 H122622 1.356 2.474 8.681 0.9172 -0.8740 1.3490 + 1251TIP3 H222623 1.238 2.387 8.718 -1.0674 0.8975 -0.5097 + 1252TIP3 OH222624 4.459 4.665 1.936 0.3797 0.3173 0.0016 + 1252TIP3 H122625 4.425 4.750 1.909 0.7835 0.5336 0.1619 + 1252TIP3 H222626 4.490 4.679 2.026 0.9180 0.1385 -0.1504 + 1253TIP3 OH222627 6.602 5.591 6.832 0.7920 0.1931 0.2317 + 1253TIP3 H122628 6.590 5.638 6.750 0.9601 -0.3959 -0.1334 + 1253TIP3 H222629 6.668 5.524 6.813 -2.4236 -3.0636 -0.5040 + 1254TIP3 OH222630 1.019 5.476 0.256 0.0622 -0.3625 -0.1548 + 1254TIP3 H122631 0.976 5.413 0.198 -0.4679 0.5887 -0.8271 + 1254TIP3 H222632 0.983 5.458 0.343 -1.2991 0.0329 -0.6061 + 1255TIP3 OH222633 4.938 5.342 0.273 0.6215 -0.0096 0.6403 + 1255TIP3 H122634 4.915 5.331 0.181 -2.6606 -1.1775 1.4582 + 1255TIP3 H222635 4.972 5.431 0.279 2.0888 -0.3160 -1.8470 + 1256TIP3 OH222636 3.360 5.781 8.362 -0.0219 0.3691 0.0621 + 1256TIP3 H122637 3.367 5.722 8.287 0.8533 -0.3974 0.7271 + 1256TIP3 H222638 3.268 5.807 8.363 -1.0409 -2.7949 1.0349 + 1257TIP3 OH222639 6.096 6.379 1.736 0.2422 -0.2841 -0.4947 + 1257TIP3 H122640 6.012 6.355 1.774 0.4878 1.7075 1.5068 + 1257TIP3 H222641 6.108 6.471 1.759 2.4890 -0.2054 -1.6413 + 1258TIP3 OH222642 5.052 0.762 9.282 0.0882 -0.3041 0.0595 + 1258TIP3 H122643 5.117 0.703 9.320 0.1108 -0.0590 0.3984 + 1258TIP3 H222644 5.099 0.808 9.212 0.2213 -0.2717 0.1713 + 1259TIP3 OH222645 1.573 5.396 2.306 0.2899 0.4101 -0.4291 + 1259TIP3 H122646 1.523 5.352 2.375 2.1601 0.2436 0.9101 + 1259TIP3 H222647 1.528 5.374 2.225 -1.3893 -0.2520 0.6326 + 1260TIP3 OH222648 2.373 1.602 8.540 0.0735 0.4124 0.1179 + 1260TIP3 H122649 2.363 1.693 8.512 -0.5769 -0.2383 -1.9496 + 1260TIP3 H222650 2.291 1.582 8.587 0.0615 0.7704 0.2537 + 1261TIP3 OH222651 2.527 2.341 9.084 0.1808 0.1888 0.1733 + 1261TIP3 H122652 2.617 2.362 9.057 0.4058 0.5773 1.1812 + 1261TIP3 H222653 2.514 2.392 9.164 -0.9841 0.2236 -0.0208 + 1262TIP3 OH222654 4.158 0.444 2.591 -0.2040 -0.1580 -0.2130 + 1262TIP3 H122655 4.132 0.481 2.675 0.2816 -0.5657 0.1275 + 1262TIP3 H222656 4.222 0.376 2.614 -0.5847 -0.7451 -0.8666 + 1263TIP3 OH222657 5.150 3.231 7.949 0.4837 -0.0320 -0.0084 + 1263TIP3 H122658 5.243 3.249 7.963 -0.1611 3.7070 0.3316 + 1263TIP3 H222659 5.137 3.240 7.854 0.6084 -1.8650 -0.2471 + 1264TIP3 OH222660 3.969 1.358 0.474 -0.0826 0.4363 -0.0486 + 1264TIP3 H122661 3.897 1.306 0.509 -1.2995 1.8033 -0.4272 + 1264TIP3 H222662 4.021 1.296 0.422 -0.8626 -0.6124 0.4030 + 1265TIP3 OH222663 4.276 3.932 8.940 -0.7058 0.1646 0.1121 + 1265TIP3 H122664 4.340 3.965 9.003 -0.6661 1.9070 -0.7583 + 1265TIP3 H222665 4.279 3.996 8.869 -1.4606 -1.2054 -1.1993 + 1266TIP3 OH222666 3.827 5.293 9.782 -0.1443 -0.1795 -0.2897 + 1266TIP3 H122667 3.819 5.386 9.804 -0.3940 -0.1215 -0.6119 + 1266TIP3 H222668 3.742 5.256 9.804 -0.8034 0.0977 -2.1360 + 1267TIP3 OH222669 5.628 4.045 1.140 -0.4731 -0.3470 0.0307 + 1267TIP3 H122670 5.620 3.986 1.215 -0.2804 -1.1069 -0.5361 + 1267TIP3 H222671 5.714 4.025 1.103 -0.2091 0.6150 0.0886 + 1268TIP3 OH222672 5.253 1.408 2.510 0.5180 0.1457 0.1650 + 1268TIP3 H122673 5.328 1.440 2.560 0.4373 1.2993 -0.4086 + 1268TIP3 H222674 5.285 1.329 2.466 0.8458 -0.3819 1.3225 + 1269TIP3 OH222675 0.356 2.976 7.130 -0.4128 0.6774 -0.0325 + 1269TIP3 H122676 0.420 2.963 7.059 -0.5972 -0.6984 0.0285 + 1269TIP3 H222677 0.293 3.038 7.094 -1.0658 -0.7661 -1.4758 + 1270TIP3 OH222678 4.789 4.305 0.371 -0.4798 0.4249 -0.4711 + 1270TIP3 H122679 4.697 4.299 0.345 -0.3832 2.3196 -1.4171 + 1270TIP3 H222680 4.818 4.389 0.336 1.2126 0.5607 1.1318 + 1271TIP3 OH222681 0.514 2.611 8.047 -0.3350 0.5538 0.2777 + 1271TIP3 H122682 0.574 2.537 8.048 -0.0298 0.7974 0.1276 + 1271TIP3 H222683 0.442 2.583 7.990 -0.2762 0.3307 0.3131 + 1272TIP3 OH222684 4.338 5.269 1.377 0.0153 0.1362 0.4866 + 1272TIP3 H122685 4.290 5.196 1.338 0.7408 0.4314 -1.0044 + 1272TIP3 H222686 4.410 5.227 1.426 -0.3763 -0.1920 0.7899 + 1273TIP3 OH222687 4.880 5.446 1.264 -0.4443 -0.6124 -0.2885 + 1273TIP3 H122688 4.868 5.393 1.343 2.8576 1.7406 2.0931 + 1273TIP3 H222689 4.805 5.505 1.262 -1.6427 -2.0825 -0.1879 + 1274TIP3 OH222690 2.774 2.300 2.220 0.4061 -0.2827 0.3547 + 1274TIP3 H122691 2.730 2.243 2.283 -0.9086 -0.3272 -0.5662 + 1274TIP3 H222692 2.771 2.387 2.260 0.3271 -0.4502 0.7145 + 1275TIP3 OH222693 5.062 6.187 2.073 0.5543 -0.1405 -0.5118 + 1275TIP3 H122694 4.986 6.185 2.132 0.0411 0.7556 -1.1148 + 1275TIP3 H222695 5.121 6.120 2.107 0.5967 0.8173 1.4594 + 1276TIP3 OH222696 4.771 3.780 7.986 -0.6434 0.4072 -0.1096 + 1276TIP3 H122697 4.679 3.756 7.973 0.1844 -2.1826 -2.2399 + 1276TIP3 H222698 4.817 3.735 7.915 2.5320 -0.0641 2.0454 + 1277TIP3 OH222699 6.119 4.152 0.050 -0.3157 -0.3707 -0.1663 + 1277TIP3 H122700 6.191 4.154 -0.014 -1.1418 0.2549 -1.1203 + 1277TIP3 H222701 6.050 4.204 0.009 -0.7381 0.3775 1.4361 + 1278TIP3 OH222702 3.664 3.618 9.591 0.2965 0.0407 -0.2438 + 1278TIP3 H122703 3.675 3.638 9.498 1.2578 0.9088 0.0273 + 1278TIP3 H222704 3.603 3.684 9.623 0.1828 -0.0859 -0.1966 + 1279TIP3 OH222705 2.648 2.810 8.840 -0.0185 0.3071 0.7355 + 1279TIP3 H122706 2.682 2.723 8.817 -0.3521 0.1852 0.6916 + 1279TIP3 H222707 2.559 2.793 8.872 -0.2799 0.6922 0.2142 + 1280TIP3 OH222708 6.497 0.742 0.825 -0.2509 0.4451 0.0180 + 1280TIP3 H122709 6.431 0.809 0.811 0.0989 1.0755 1.1747 + 1280TIP3 H222710 6.462 0.663 0.784 -0.6331 1.3432 -1.4463 + 1281TIP3 OH222711 0.461 1.183 8.148 0.0532 -0.7719 -0.7570 + 1281TIP3 H122712 0.403 1.143 8.083 1.1693 0.6119 -2.6894 + 1281TIP3 H222713 0.434 1.274 8.153 1.0462 -0.4763 -0.5018 + 1282TIP3 OH222714 0.738 5.776 8.261 0.2485 0.0424 -0.3414 + 1282TIP3 H122715 0.792 5.713 8.310 0.3619 -0.1517 -0.7123 + 1282TIP3 H222716 0.717 5.844 8.325 -1.4012 -1.2718 0.6054 + 1283TIP3 OH222717 5.188 1.111 8.967 0.0479 -0.2288 0.6057 + 1283TIP3 H122718 5.252 1.182 8.963 -0.2439 0.0363 0.5873 + 1283TIP3 H222719 5.104 1.153 8.948 0.2213 -1.0706 -2.7382 + 1284TIP3 OH222720 5.509 5.366 1.578 0.6586 -0.2271 -0.0509 + 1284TIP3 H122721 5.538 5.375 1.487 -2.0669 0.8691 -0.9325 + 1284TIP3 H222722 5.456 5.445 1.594 -1.9500 -2.0686 1.2095 + 1285TIP3 OH222723 1.195 2.544 8.334 0.9342 0.3449 0.0236 + 1285TIP3 H122724 1.208 2.449 8.341 -0.6669 0.1718 1.3632 + 1285TIP3 H222725 1.212 2.564 8.242 -0.3983 -1.5503 -0.7030 + 1286TIP3 OH222726 4.108 1.004 2.448 0.2835 -0.3571 -0.1574 + 1286TIP3 H122727 4.027 1.052 2.468 0.4892 -0.4191 0.8566 + 1286TIP3 H222728 4.081 0.912 2.446 0.4270 -0.4179 0.6917 + 1287TIP3 OH222729 6.678 6.164 8.401 0.7815 -0.1746 0.2964 + 1287TIP3 H122730 6.582 6.156 8.401 0.8976 -2.1343 -0.6318 + 1287TIP3 H222731 6.709 6.076 8.380 2.8425 0.1316 1.8225 + 1288TIP3 OH222732 1.073 1.597 8.427 -0.2645 0.6169 -0.1398 + 1288TIP3 H122733 0.984 1.591 8.463 0.0877 -1.1044 0.5852 + 1288TIP3 H222734 1.129 1.562 8.497 0.5075 -2.5274 -2.1304 + 1289TIP3 OH222735 4.221 6.078 0.060 -0.5491 -0.7278 0.0515 + 1289TIP3 H122736 4.187 6.163 0.031 -0.5472 -1.2304 -1.5384 + 1289TIP3 H222737 4.143 6.031 0.090 -0.5856 -0.2651 0.7066 + 1290TIP3 OH222738 4.904 4.862 8.058 0.9444 1.0967 0.0506 + 1290TIP3 H122739 4.892 4.924 8.130 1.2267 -0.4744 1.5327 + 1290TIP3 H222740 4.997 4.840 8.060 0.4236 -1.3989 1.4243 + 1291TIP3 OH222741 0.110 1.936 2.677 0.0958 0.1254 0.1375 + 1291TIP3 H122742 0.185 1.956 2.620 -0.5225 0.0282 -0.7330 + 1291TIP3 H222743 0.113 1.841 2.687 0.4507 0.1837 0.6279 + 1292TIP3 OH222744 6.212 2.264 8.065 -0.1005 0.2270 0.1907 + 1292TIP3 H122745 6.174 2.257 8.153 0.3808 -0.3876 0.3608 + 1292TIP3 H222746 6.165 2.336 8.024 -1.6474 -0.6752 0.2854 + 1293TIP3 OH222747 0.870 4.494 2.054 0.4822 -0.1655 -0.7193 + 1293TIP3 H122748 0.950 4.473 2.103 0.1058 -0.5059 -0.2338 + 1293TIP3 H222749 0.807 4.429 2.084 -0.5914 1.3637 0.4949 + 1294TIP3 OH222750 4.316 2.667 8.854 0.1956 0.2596 -0.0496 + 1294TIP3 H122751 4.331 2.760 8.835 -2.1113 0.7935 0.4241 + 1294TIP3 H222752 4.267 2.635 8.778 -0.0136 -0.2712 0.3094 + 1295TIP3 OH222753 3.422 3.643 1.438 0.0073 -0.3678 0.1759 + 1295TIP3 H122754 3.363 3.569 1.424 -0.4092 -0.6048 2.7685 + 1295TIP3 H222755 3.507 3.611 1.410 -0.4471 -1.2927 -0.2030 + 1296TIP3 OH222756 2.357 5.597 0.024 -0.5832 0.1755 0.2486 + 1296TIP3 H122757 2.277 5.612 -0.027 -0.7115 -0.5417 0.2390 + 1296TIP3 H222758 2.332 5.616 0.114 -0.7511 -0.0068 0.2407 + 1297TIP3 OH222759 5.553 4.917 9.875 0.1521 0.8428 0.0304 + 1297TIP3 H122760 5.618 4.966 9.925 1.7076 -1.2394 0.2370 + 1297TIP3 H222761 5.484 4.897 9.938 1.3681 -0.4590 1.0460 + 1298TIP3 OH222762 2.062 0.023 0.334 0.3354 -0.0815 -0.3632 + 1298TIP3 H122763 1.991 0.001 0.394 -0.4460 0.5670 -1.0181 + 1298TIP3 H222764 2.021 0.079 0.267 1.5914 0.8901 -0.3750 + 1299TIP3 OH222765 1.383 5.053 7.776 0.3464 -0.2711 0.1058 + 1299TIP3 H122766 1.418 5.130 7.820 0.3817 0.3226 -0.9150 + 1299TIP3 H222767 1.440 5.041 7.700 -0.7307 -0.2178 -0.7345 + 1300TIP3 OH222768 0.424 5.888 8.460 -0.4096 0.0288 -0.4505 + 1300TIP3 H122769 0.419 5.873 8.554 1.0479 -0.2447 -0.4016 + 1300TIP3 H222770 0.512 5.921 8.444 -1.2982 2.1364 -1.4713 + 1301TIP3 OH222771 6.364 4.588 9.248 -0.5342 -0.3621 0.7697 + 1301TIP3 H122772 6.431 4.599 9.315 0.8473 0.2982 -0.6408 + 1301TIP3 H222773 6.341 4.495 9.251 0.6941 -0.6722 1.0757 + 1302TIP3 OH222774 3.020 1.531 2.290 -0.0123 0.4389 0.2065 + 1302TIP3 H122775 3.097 1.555 2.341 0.1813 -1.0751 0.6734 + 1302TIP3 H222776 3.055 1.493 2.209 -0.2952 0.8709 -0.1250 + 1303TIP3 OH222777 3.495 0.986 0.841 0.3820 0.2618 0.3003 + 1303TIP3 H122778 3.573 0.934 0.818 -0.1659 -0.3391 -0.2331 + 1303TIP3 H222779 3.439 0.925 0.889 -0.2186 0.3929 -0.2248 + 1304TIP3 OH222780 6.254 2.962 9.004 -0.7522 -1.0978 0.3924 + 1304TIP3 H122781 6.182 3.000 9.056 1.0287 0.7147 1.6695 + 1304TIP3 H222782 6.310 3.037 8.982 0.5803 -2.4045 -0.8950 + 1305TIP3 OH222783 1.277 3.343 8.953 0.1121 0.4448 -0.1831 + 1305TIP3 H122784 1.311 3.366 9.040 0.6078 1.4294 -0.6285 + 1305TIP3 H222785 1.183 3.330 8.967 0.0533 1.3788 0.3570 + 1306TIP3 OH222786 4.497 4.397 0.442 0.2028 -0.1688 -0.2509 + 1306TIP3 H122787 4.544 4.425 0.520 -0.4038 -0.7932 0.3589 + 1306TIP3 H222788 4.430 4.465 0.429 -0.1966 -0.4597 0.2419 + 1307TIP3 OH222789 4.931 1.269 8.906 0.0743 0.2843 0.3684 + 1307TIP3 H122790 4.955 1.361 8.896 -2.4130 0.9846 -0.0003 + 1307TIP3 H222791 4.844 1.272 8.946 -0.9600 -1.8068 -1.4936 + 1308TIP3 OH222792 6.473 4.307 7.794 0.4422 -0.5699 0.2029 + 1308TIP3 H122793 6.517 4.355 7.864 -1.2726 0.2845 0.7418 + 1308TIP3 H222794 6.434 4.231 7.838 -0.0864 -0.3807 0.0719 + 1309TIP3 OH222795 3.934 1.175 7.565 -0.4479 -0.4590 -0.5320 + 1309TIP3 H122796 3.906 1.096 7.520 -1.0825 0.5139 -1.9398 + 1309TIP3 H222797 3.905 1.164 7.656 1.8305 -2.9628 0.0127 + 1310TIP3 OH222798 5.393 4.570 0.217 -0.3000 -0.1741 0.1502 + 1310TIP3 H122799 5.465 4.531 0.268 -0.1666 0.1217 0.1903 + 1310TIP3 H222800 5.430 4.583 0.130 -0.4555 -0.4638 0.0398 + 1311TIP3 OH222801 2.440 4.371 8.070 0.6558 -0.3156 -0.1462 + 1311TIP3 H122802 2.514 4.315 8.045 0.9297 0.2371 -0.6044 + 1311TIP3 H222803 2.481 4.447 8.112 0.4253 0.4276 -1.2169 + 1312TIP3 OH222804 0.520 4.281 8.668 -0.0837 -0.3301 -0.4871 + 1312TIP3 H122805 0.611 4.293 8.696 0.3967 -0.9873 -1.6628 + 1312TIP3 H222806 0.489 4.206 8.718 -0.5221 0.8522 1.0772 + 1313TIP3 OH222807 0.156 4.941 1.569 0.1223 -0.0522 0.2184 + 1313TIP3 H122808 0.074 4.942 1.620 0.6826 2.6920 1.2414 + 1313TIP3 H222809 0.218 4.895 1.625 -0.1837 -0.2199 0.4215 + 1314TIP3 OH222810 4.122 0.530 0.667 0.0658 0.7308 -0.1635 + 1314TIP3 H122811 4.087 0.578 0.592 0.9340 0.6789 -0.6112 + 1314TIP3 H222812 4.193 0.585 0.699 0.8796 -0.1136 -0.5025 + 1315TIP3 OH222813 0.634 0.161 9.255 -0.8524 0.2369 -0.4000 + 1315TIP3 H122814 0.557 0.213 9.278 0.5971 1.6991 1.4784 + 1315TIP3 H222815 0.704 0.196 9.310 1.1941 -0.9857 -2.0655 + 1316TIP3 OH222816 1.292 5.612 7.405 0.0326 -0.2483 -0.4641 + 1316TIP3 H122817 1.317 5.633 7.314 -1.3074 0.8296 -0.6262 + 1316TIP3 H222818 1.198 5.598 7.401 -0.1094 0.2102 0.8346 + 1317TIP3 OH222819 3.016 0.885 2.271 -0.1490 0.2737 0.3850 + 1317TIP3 H122820 3.070 0.886 2.192 -0.0085 1.7626 0.4719 + 1317TIP3 H222821 3.004 0.792 2.291 -0.3094 -0.1382 -1.4620 + 1318TIP3 OH222822 2.532 6.294 1.106 0.8996 0.3801 -0.0095 + 1318TIP3 H122823 2.479 6.276 1.184 -0.2183 -1.0981 -1.0539 + 1318TIP3 H222824 2.473 6.340 1.047 0.8504 -0.9738 -1.0582 + 1319TIP3 OH222825 0.200 0.245 2.547 -0.0545 0.0860 0.0222 + 1319TIP3 H122826 0.254 0.243 2.626 0.9785 -1.0643 -0.6872 + 1319TIP3 H222827 0.116 0.210 2.574 -0.7207 2.4589 1.2894 + 1320TIP3 OH222828 1.565 0.255 7.932 0.1668 0.9529 0.4526 + 1320TIP3 H122829 1.481 0.221 7.900 -0.6959 1.3333 2.1828 + 1320TIP3 H222830 1.603 0.182 7.981 1.2550 0.5248 -0.9601 + 1321TIP3 OH222831 3.486 2.589 1.365 -0.6223 -0.7408 0.1782 + 1321TIP3 H122832 3.505 2.676 1.330 0.0351 -0.0364 2.1590 + 1321TIP3 H222833 3.572 2.551 1.383 -0.9306 -1.4439 0.2081 + 1322TIP3 OH222834 5.052 5.548 8.007 -0.4779 -0.2257 -0.7645 + 1322TIP3 H122835 5.028 5.607 7.936 -0.3333 -0.2095 -0.8000 + 1322TIP3 H222836 5.147 5.555 8.014 -0.5115 -0.0633 -0.4263 + 1323TIP3 OH222837 1.180 2.674 2.801 -0.0825 -0.1976 1.0372 + 1323TIP3 H122838 1.173 2.753 2.856 -1.4310 0.6322 -0.2492 + 1323TIP3 H222839 1.265 2.683 2.757 -0.6490 1.0997 0.1308 + 1324TIP3 OH222840 1.601 3.705 0.629 0.0324 0.4209 -0.3998 + 1324TIP3 H122841 1.654 3.772 0.586 0.8894 -0.1434 -0.2544 + 1324TIP3 H222842 1.620 3.716 0.722 0.7557 -0.4808 -0.4247 + 1325TIP3 OH222843 3.232 3.335 7.741 0.5596 0.5492 -0.5528 + 1325TIP3 H122844 3.322 3.301 7.742 -0.1900 -1.5533 -0.6018 + 1325TIP3 H222845 3.226 3.383 7.658 0.9872 -1.2212 -1.6571 + 1326TIP3 OH222846 3.544 2.134 9.063 -0.7841 0.7514 0.2721 + 1326TIP3 H122847 3.474 2.146 8.999 0.6463 0.3027 -1.4401 + 1326TIP3 H222848 3.500 2.098 9.140 -2.0600 -2.8517 -1.9090 + 1327TIP3 OH222849 3.374 2.861 0.601 0.3400 0.4677 0.2644 + 1327TIP3 H122850 3.340 2.779 0.566 0.0148 0.5239 0.4452 + 1327TIP3 H222851 3.436 2.834 0.669 -2.1819 0.3420 2.6723 + 1328TIP3 OH222852 5.848 3.807 9.404 -0.6611 -0.1853 0.1255 + 1328TIP3 H122853 5.886 3.894 9.403 -1.2740 0.0865 -0.6629 + 1328TIP3 H222854 5.789 3.807 9.478 -0.3750 -0.0584 0.3547 + 1329TIP3 OH222855 4.709 5.016 3.207 0.3729 -0.1077 -0.1130 + 1329TIP3 H122856 4.800 4.995 3.186 0.6371 -1.6603 2.1671 + 1329TIP3 H222857 4.712 5.104 3.244 1.1445 -0.5604 0.9371 + 1330TIP3 OH222858 6.672 0.412 1.154 0.7956 0.0340 -0.0140 + 1330TIP3 H122859 6.716 0.327 1.161 1.9193 0.4933 -1.1439 + 1330TIP3 H222860 6.643 0.417 1.063 0.3956 0.6964 0.1433 + 1331TIP3 OH222861 3.474 6.116 1.131 -0.0731 0.8344 -0.1676 + 1331TIP3 H122862 3.481 6.030 1.090 -0.4231 1.4430 -1.5471 + 1331TIP3 H222863 3.381 6.139 1.124 0.1969 1.7942 -0.8400 + 1332TIP3 OH222864 3.774 6.569 8.162 0.0299 -0.0204 -0.4428 + 1332TIP3 H122865 3.679 6.564 8.174 -0.0364 -0.0128 -0.9186 + 1332TIP3 H222866 3.801 6.647 8.210 -0.3197 0.4182 -0.9392 + 1333TIP3 OH222867 0.131 1.178 7.034 0.4521 -0.8827 -0.2375 + 1333TIP3 H122868 0.110 1.088 7.058 0.8573 -0.7419 0.6510 + 1333TIP3 H222869 0.047 1.214 7.004 0.3422 -1.6251 -0.8668 + 1334TIP3 OH222870 6.703 5.345 1.379 0.1106 0.3774 0.2034 + 1334TIP3 H122871 6.652 5.329 1.458 -0.8020 2.5915 0.1459 + 1334TIP3 H222872 6.715 5.258 1.339 0.3004 -0.7413 2.5389 + 1335TIP3 OH222873 6.409 1.826 9.800 0.6484 -0.3924 -0.1302 + 1335TIP3 H122874 6.435 1.828 9.708 1.3661 -0.5084 0.0641 + 1335TIP3 H222875 6.314 1.830 9.798 0.6969 0.9675 -0.8383 + 1336TIP3 OH222876 2.748 2.585 7.965 -0.4043 -0.6506 -0.2848 + 1336TIP3 H122877 2.733 2.677 7.943 -2.4134 -0.4211 1.7104 + 1336TIP3 H222878 2.842 2.572 7.955 0.3359 2.3141 1.7291 + 1337TIP3 OH222879 0.694 0.339 0.058 -0.0349 0.1170 -0.4004 + 1337TIP3 H122880 0.634 0.278 0.102 -0.8142 0.4072 -1.0422 + 1337TIP3 H222881 0.637 0.401 0.013 0.7485 1.3056 0.1891 + 1338TIP3 OH222882 0.288 0.174 9.248 0.6491 -0.5583 -0.5055 + 1338TIP3 H122883 0.268 0.095 9.298 -0.4986 0.1021 0.1231 + 1338TIP3 H222884 0.347 0.224 9.305 -0.4135 0.0508 0.1020 + 1339TIP3 OH222885 1.607 3.273 7.366 -0.0806 0.2168 -0.0892 + 1339TIP3 H122886 1.519 3.240 7.348 -1.5583 4.2401 -1.2868 + 1339TIP3 H222887 1.649 3.277 7.279 0.0351 1.3437 0.0039 + 1340TIP3 OH222888 6.148 4.928 6.743 0.5887 0.2806 0.4520 + 1340TIP3 H122889 6.199 4.930 6.662 1.3308 0.6406 0.9288 + 1340TIP3 H222890 6.129 5.020 6.762 -0.5046 0.1405 0.1206 + 1341TIP3 OH222891 2.609 5.715 1.184 -0.7158 -0.7124 0.1164 + 1341TIP3 H122892 2.556 5.775 1.132 0.7386 -0.8931 -1.6689 + 1341TIP3 H222893 2.592 5.629 1.146 -1.5330 -1.2470 1.5995 + 1342TIP3 OH222894 2.489 3.477 8.210 -0.8000 -0.1898 0.8044 + 1342TIP3 H122895 2.547 3.491 8.285 1.1919 1.6246 -0.9119 + 1342TIP3 H222896 2.409 3.525 8.232 0.2563 1.4595 1.2994 + 1343TIP3 OH222897 3.191 0.798 2.071 -0.0801 -0.1773 -0.1695 + 1343TIP3 H122898 3.224 0.709 2.063 -0.1699 -0.2824 0.6309 + 1343TIP3 H222899 3.195 0.833 1.981 -0.3906 -1.1046 -0.5518 + 1344TIP3 OH222900 5.898 6.219 9.240 -0.5252 -0.0704 -0.2394 + 1344TIP3 H122901 5.883 6.185 9.328 0.1228 -2.6970 -1.0525 + 1344TIP3 H222902 5.812 6.214 9.197 -0.9661 1.7436 0.3573 + 1345TIP3 OH222903 6.663 6.595 1.359 0.0314 -0.1111 -0.1733 + 1345TIP3 H122904 6.652 6.680 1.401 2.2610 -0.0273 0.3681 + 1345TIP3 H222905 6.689 6.536 1.430 -2.2059 -1.4927 -0.3921 + 1346TIP3 OH222906 2.460 1.628 9.029 -0.5085 -0.7379 0.0437 + 1346TIP3 H122907 2.461 1.547 8.978 -0.2279 -0.4007 -0.4949 + 1346TIP3 H222908 2.516 1.610 9.105 -1.2895 -1.3900 0.4722 + 1347TIP3 OH222909 2.951 0.601 0.408 -0.3246 -0.6943 -0.0460 + 1347TIP3 H122910 3.033 0.634 0.372 -0.4955 -0.5483 -0.3078 + 1347TIP3 H222911 2.897 0.582 0.331 -1.3268 1.1930 0.1333 + 1348TIP3 OH222912 6.488 6.678 9.362 0.5268 0.4253 0.1267 + 1348TIP3 H122913 6.531 6.687 9.277 1.1192 0.5434 0.4277 + 1348TIP3 H222914 6.525 6.749 9.415 1.0133 -0.3161 0.8158 + 1349TIP3 OH222915 5.707 0.898 8.498 -0.4529 0.6884 -0.3045 + 1349TIP3 H122916 5.759 0.819 8.489 -0.4889 0.5866 0.3164 + 1349TIP3 H222917 5.642 0.893 8.428 -1.0525 -0.3019 0.3043 + 1350TIP3 OH222918 3.602 2.592 9.628 -0.3678 -0.2995 0.3737 + 1350TIP3 H122919 3.663 2.665 9.613 0.1916 -1.0936 -1.5035 + 1350TIP3 H222920 3.659 2.517 9.643 -0.9438 -0.5136 1.6408 + 1351TIP3 OH222921 6.147 5.044 2.747 0.5056 -0.2505 -0.1565 + 1351TIP3 H122922 6.072 5.104 2.750 -0.7530 -1.5323 -2.7996 + 1351TIP3 H222923 6.108 4.957 2.757 1.3606 -1.0550 -2.9117 + 1352TIP3 OH222924 4.619 3.548 1.282 0.2033 0.1990 -0.4187 + 1352TIP3 H122925 4.667 3.502 1.351 -0.5807 3.2490 2.4565 + 1352TIP3 H222926 4.686 3.583 1.224 1.1497 0.1659 0.6283 + 1353TIP3 OH222927 1.469 1.564 2.053 0.4064 -0.0224 -0.5650 + 1353TIP3 H122928 1.490 1.496 2.116 1.9958 -0.0999 -1.1342 + 1353TIP3 H222929 1.395 1.611 2.092 0.5229 -0.8700 0.7268 + 1354TIP3 OH222930 1.821 3.234 8.633 0.3740 -0.1619 0.3067 + 1354TIP3 H122931 1.884 3.255 8.702 1.2001 -1.8309 0.1198 + 1354TIP3 H222932 1.870 3.180 8.571 -0.6297 0.4541 -1.0740 + 1355TIP3 OH222933 0.761 0.096 2.245 -0.0404 -0.3069 0.3671 + 1355TIP3 H122934 0.825 0.044 2.293 -0.7622 -1.2258 0.3526 + 1355TIP3 H222935 0.744 0.046 2.165 -1.5452 -0.6023 0.8526 + 1356TIP3 OH222936 0.516 1.918 7.845 0.0312 -0.2508 0.2778 + 1356TIP3 H122937 0.601 1.877 7.863 0.0252 -0.5492 -0.3615 + 1356TIP3 H222938 0.471 1.919 7.930 1.7065 2.3740 1.2885 + 1357TIP3 OH222939 2.332 3.546 7.745 -0.0420 0.3767 -0.3184 + 1357TIP3 H122940 2.293 3.601 7.677 1.0133 0.1189 -1.1575 + 1357TIP3 H222941 2.323 3.598 7.826 -1.8298 0.4441 -0.5099 + 1358TIP3 OH222942 3.077 6.112 3.046 -0.5101 0.3280 -0.7016 + 1358TIP3 H122943 3.112 6.197 3.072 -0.2580 0.0664 -0.1778 + 1358TIP3 H222944 3.151 6.069 3.002 -0.0255 -0.3836 0.7587 + 1359TIP3 OH222945 1.513 2.962 8.652 0.1343 0.5127 -0.0528 + 1359TIP3 H122946 1.489 3.038 8.704 0.3382 0.6247 -0.1186 + 1359TIP3 H222947 1.497 2.990 8.561 -1.4244 -0.1133 0.0010 + 1360TIP3 OH222948 0.276 5.128 0.630 -0.0114 0.9023 0.0482 + 1360TIP3 H122949 0.325 5.209 0.622 0.4895 0.7383 1.3359 + 1360TIP3 H222950 0.270 5.112 0.724 0.5765 -0.9609 -0.1904 + 1361TIP3 OH222951 4.986 2.676 6.945 0.6888 -0.9400 -0.2372 + 1361TIP3 H122952 4.893 2.653 6.940 0.6532 -1.8695 2.6508 + 1361TIP3 H222953 4.994 2.728 7.025 2.3060 1.4806 -1.8254 + 1362TIP3 OH222954 0.621 6.439 2.351 0.2087 -0.1945 0.5249 + 1362TIP3 H122955 0.668 6.518 2.376 0.0905 -0.5642 2.0015 + 1362TIP3 H222956 0.588 6.403 2.434 -0.1188 -1.5433 -0.1586 + 1363TIP3 OH222957 0.983 4.571 7.830 -0.1895 0.6107 -0.1124 + 1363TIP3 H122958 0.981 4.646 7.889 1.9303 -0.7760 1.9036 + 1363TIP3 H222959 0.907 4.519 7.855 -0.0775 0.7146 0.4538 + 1364TIP3 OH222960 4.585 6.206 9.823 0.2514 -0.3328 -0.3165 + 1364TIP3 H122961 4.621 6.130 9.778 0.6806 -0.5344 0.3572 + 1364TIP3 H222962 4.500 6.220 9.781 -0.2969 -1.8105 0.2293 + 1365TIP3 OH222963 3.336 2.636 8.137 0.0865 -0.1165 0.4088 + 1365TIP3 H122964 3.304 2.546 8.147 -0.3094 -0.1445 -0.8832 + 1365TIP3 H222965 3.431 2.628 8.142 0.0221 -0.4437 1.3558 + 1366TIP3 OH222966 1.512 4.027 7.522 0.4711 -0.0758 0.0662 + 1366TIP3 H122967 1.513 4.031 7.426 -2.0572 -1.0474 -0.0826 + 1366TIP3 H222968 1.564 3.950 7.543 1.5881 0.5089 -0.4503 + 1367TIP3 OH222969 3.328 3.070 1.998 0.3351 0.4343 -0.5518 + 1367TIP3 H122970 3.414 3.038 2.024 1.3612 2.3032 -1.4439 + 1367TIP3 H222971 3.286 3.095 2.081 0.9213 0.1448 -0.1626 + 1368TIP3 OH222972 4.267 5.787 8.159 0.5052 0.2195 0.2026 + 1368TIP3 H122973 4.265 5.794 8.255 -1.1144 2.6496 0.0961 + 1368TIP3 H222974 4.305 5.701 8.142 1.4909 -0.0116 2.9980 + 1369TIP3 OH222975 6.350 3.575 8.977 0.0253 -0.1335 0.3591 + 1369TIP3 H122976 6.441 3.556 8.998 0.3032 0.5601 -0.1481 + 1369TIP3 H222977 6.344 3.671 8.985 -0.4374 -0.0870 -0.4010 + 1370TIP3 OH222978 4.025 4.143 9.830 0.8134 0.7310 0.4592 + 1370TIP3 H122979 3.950 4.201 9.824 1.3613 1.3402 -0.8323 + 1370TIP3 H222980 4.069 4.151 9.746 3.1995 1.5838 1.6995 + 1371TIP3 OH222981 5.336 3.566 0.533 -0.3428 0.0803 -0.3083 + 1371TIP3 H122982 5.313 3.658 0.522 -2.7106 -0.4031 0.0354 + 1371TIP3 H222983 5.261 3.527 0.577 1.0973 -1.8016 0.6728 + 1372TIP3 OH222984 6.424 1.447 1.018 0.6042 0.2211 0.0613 + 1372TIP3 H122985 6.437 1.539 0.995 1.1281 0.5505 1.5571 + 1372TIP3 H222986 6.351 1.419 0.963 0.7419 1.3876 -0.7697 + 1373TIP3 OH222987 2.581 3.930 0.084 0.1974 0.2802 0.0359 + 1373TIP3 H122988 2.665 3.955 0.122 -0.6748 -0.2731 2.5503 + 1373TIP3 H222989 2.598 3.849 0.037 1.2832 0.8474 -0.5935 + 1374TIP3 OH222990 1.728 0.544 8.219 -0.6409 -0.1024 0.2807 + 1374TIP3 H122991 1.737 0.484 8.293 0.8318 1.0560 1.1023 + 1374TIP3 H222992 1.774 0.500 8.147 -3.1152 -1.7933 -0.3913 + 1375TIP3 OH222993 2.251 1.577 8.255 -0.3494 -0.2364 0.1991 + 1375TIP3 H122994 2.294 1.498 8.222 -0.7440 -0.5089 0.3256 + 1375TIP3 H222995 2.321 1.625 8.300 0.1912 0.1444 -1.0079 + 1376TIP3 OH222996 0.817 4.788 9.308 -0.7530 -0.5881 -0.1019 + 1376TIP3 H122997 0.908 4.770 9.282 -0.5347 -1.1297 0.9605 + 1376TIP3 H222998 0.813 4.883 9.316 1.1615 -0.6356 4.4711 + 1377TIP3 OH222999 2.834 0.748 9.957 0.6855 -0.0234 0.1582 + 1377TIP3 H123000 2.741 0.723 9.952 0.9693 -1.6517 1.6675 + 1377TIP3 H223001 2.844 0.816 9.891 -1.8538 1.0520 0.7345 + 1378TIP3 OH223002 0.521 5.787 0.731 0.3606 -0.4992 -0.2564 + 1378TIP3 H123003 0.527 5.798 0.636 0.1172 -0.0085 -0.2174 + 1378TIP3 H223004 0.574 5.858 0.767 -2.3370 1.5310 0.0324 + 1379TIP3 OH223005 1.825 0.130 7.616 -0.4746 -0.1209 0.0649 + 1379TIP3 H123006 1.777 0.056 7.578 -2.8407 1.0837 0.4633 + 1379TIP3 H223007 1.893 0.150 7.553 1.1202 -3.4049 0.5390 + 1380TIP3 OH223008 4.727 4.080 2.182 0.0647 -0.0624 0.4568 + 1380TIP3 H123009 4.760 4.141 2.116 -1.7120 0.0543 -0.3708 + 1380TIP3 H223010 4.637 4.108 2.198 -0.1714 -1.3112 1.4819 + 1381TIP3 OH223011 2.361 0.230 9.496 0.2916 0.0500 0.4612 + 1381TIP3 H123012 2.353 0.142 9.457 -0.1419 0.6468 -0.8496 + 1381TIP3 H223013 2.455 0.240 9.513 0.3032 -0.8034 0.9798 + 1382TIP3 OH223014 2.407 5.806 9.424 0.3854 -0.8039 0.0104 + 1382TIP3 H123015 2.456 5.863 9.484 -2.3662 0.9408 0.8090 + 1382TIP3 H223016 2.474 5.758 9.377 2.8364 1.2305 1.1538 + 1383TIP3 OH223017 0.651 0.651 8.318 0.0061 -0.0571 -0.1197 + 1383TIP3 H123018 0.723 0.673 8.377 0.1768 -0.6170 -0.1206 + 1383TIP3 H223019 0.608 0.577 8.360 0.6122 -0.9799 -1.0989 + 1384TIP3 OH223020 5.267 4.409 9.835 0.2832 -0.1270 0.7029 + 1384TIP3 H123021 5.223 4.449 9.910 1.9496 1.2503 0.9957 + 1384TIP3 H223022 5.291 4.321 9.866 -1.6774 -0.7030 0.7160 + 1385TIP3 OH223023 3.905 4.353 7.310 0.2073 0.0287 0.5005 + 1385TIP3 H123024 3.860 4.380 7.230 -0.8575 1.4235 1.5252 + 1385TIP3 H223025 3.997 4.378 7.295 0.2512 -0.7683 -0.7092 + 1386TIP3 OH223026 0.301 4.091 2.265 -0.4936 -0.1430 -0.3140 + 1386TIP3 H123027 0.314 4.093 2.170 -2.4072 0.6691 -0.5899 + 1386TIP3 H223028 0.258 4.008 2.282 -0.0098 -0.3580 -0.1233 + 1387TIP3 OH223029 0.538 3.116 9.989 0.1961 -0.8077 0.6339 + 1387TIP3 H123030 0.549 3.211 9.999 -1.0847 -0.2484 -2.3069 + 1387TIP3 H223031 0.459 3.095 10.038 0.4229 -0.3588 1.2020 + 1388TIP3 OH223032 1.720 3.086 9.018 0.9906 -0.7539 -0.3055 + 1388TIP3 H123033 1.689 3.020 8.957 1.0620 -0.0993 -1.0637 + 1388TIP3 H223034 1.670 3.070 9.098 1.3432 -2.0154 -0.3143 + 1389TIP3 OH223035 5.993 2.098 1.795 -0.2607 0.0004 -0.2317 + 1389TIP3 H123036 6.008 2.192 1.798 -0.3236 0.2440 -3.7128 + 1389TIP3 H223037 6.071 2.059 1.834 0.1084 1.4729 0.5390 + 1390TIP3 OH223038 4.325 3.147 8.362 0.1440 -0.1112 -0.5306 + 1390TIP3 H123039 4.377 3.096 8.300 -0.6675 -0.5810 -0.8409 + 1390TIP3 H223040 4.234 3.126 8.340 -0.2024 1.2394 -0.4549 + 1391TIP3 OH223041 2.947 2.953 1.639 0.2827 -0.3512 -0.2349 + 1391TIP3 H123042 2.914 2.879 1.689 1.7144 -1.0590 -0.2869 + 1391TIP3 H223043 2.995 3.006 1.703 -0.0068 0.0885 -0.3710 + 1392TIP3 OH223044 4.605 3.849 2.073 0.5292 0.1523 -0.0286 + 1392TIP3 H123045 4.539 3.901 2.026 0.3828 0.0900 0.1053 + 1392TIP3 H223046 4.651 3.912 2.127 0.5569 0.1907 -0.0969 + 1393TIP3 OH223047 1.199 1.348 7.547 0.1416 -0.2913 0.1593 + 1393TIP3 H123048 1.148 1.288 7.602 1.7109 -2.0518 -0.2051 + 1393TIP3 H223049 1.289 1.319 7.557 0.8434 1.4110 -0.8453 + 1394TIP3 OH223050 5.307 1.233 2.300 0.0530 -0.3634 -0.3387 + 1394TIP3 H123051 5.229 1.197 2.258 1.0694 -0.6941 -2.0534 + 1394TIP3 H223052 5.346 1.290 2.233 0.3685 1.1620 1.0804 + 1395TIP3 OH223053 6.430 0.323 8.275 -0.5831 -0.0669 -0.1205 + 1395TIP3 H123054 6.394 0.397 8.225 -4.1626 -0.6526 1.2984 + 1395TIP3 H223055 6.509 0.358 8.315 -1.0253 2.3344 -1.1505 + 1396TIP3 OH223056 6.584 0.175 7.332 -0.4341 0.3924 -0.4173 + 1396TIP3 H123057 6.526 0.142 7.400 -0.2618 0.3323 -0.2978 + 1396TIP3 H223058 6.535 0.166 7.250 0.3301 -2.0267 -0.6878 + 1397TIP3 OH223059 1.785 3.895 9.047 -0.6639 0.2590 -0.0085 + 1397TIP3 H123060 1.755 3.966 8.989 0.0599 0.8469 0.3144 + 1397TIP3 H223061 1.785 3.817 8.991 -0.7022 0.6743 -0.6002 + 1398TIP3 OH223062 0.551 3.359 8.097 0.3335 -0.1571 0.3428 + 1398TIP3 H123063 0.595 3.276 8.113 0.3967 -0.0805 0.5664 + 1398TIP3 H223064 0.462 3.334 8.070 0.4918 -0.3085 -0.0429 + 1399TIP3 OH223065 4.795 2.814 1.568 0.1889 0.1247 -0.9164 + 1399TIP3 H123066 4.742 2.758 1.511 0.8848 -1.4245 -0.0790 + 1399TIP3 H223067 4.880 2.818 1.525 0.5798 -0.6802 -0.2494 + 1400TIP3 OH223068 2.104 2.939 0.507 0.1766 0.0024 -0.4629 + 1400TIP3 H123069 2.170 2.879 0.542 -1.4901 -1.0938 0.9343 + 1400TIP3 H223070 2.083 2.997 0.580 0.0558 0.7785 -1.0987 + 1401TIP3 OH223071 5.346 2.052 7.430 0.1122 -0.4697 -0.2144 + 1401TIP3 H123072 5.431 2.092 7.449 -0.0007 -1.3280 2.5091 + 1401TIP3 H223073 5.367 1.977 7.375 1.0369 -0.2760 -0.1438 + 1402TIP3 OH223074 1.340 2.665 8.924 0.5627 -0.2261 0.4132 + 1402TIP3 H123075 1.327 2.728 8.853 -0.9458 -0.4667 0.4303 + 1402TIP3 H223076 1.339 2.580 8.881 0.9616 -0.3157 0.5783 + 1403TIP3 OH223077 2.651 2.123 0.481 -0.4371 -0.5488 0.2095 + 1403TIP3 H123078 2.674 2.216 0.484 -2.8486 0.1218 0.5410 + 1403TIP3 H223079 2.661 2.093 0.572 0.0898 -0.5489 0.1534 + 1404TIP3 OH223080 4.958 0.989 9.843 -0.2398 0.1979 0.1382 + 1404TIP3 H123081 5.014 0.975 9.919 0.0347 -0.7887 -0.2216 + 1404TIP3 H223082 4.869 0.978 9.876 -0.0779 -1.3817 0.1090 + 1405TIP3 OH223083 0.192 5.488 9.080 0.1164 -0.3035 0.4596 + 1405TIP3 H123084 0.103 5.507 9.049 0.6480 -0.6590 -1.4338 + 1405TIP3 H223085 0.196 5.528 9.166 -1.9561 -0.4622 0.6944 + 1406TIP3 OH223086 0.904 5.505 9.692 -0.0526 0.3646 0.2900 + 1406TIP3 H123087 0.846 5.455 9.635 0.4222 2.1917 -1.9822 + 1406TIP3 H223088 0.992 5.470 9.675 0.2489 1.6508 -1.1278 + 1407TIP3 OH223089 6.279 5.505 1.647 -0.5246 -0.2497 0.1486 + 1407TIP3 H123090 6.257 5.598 1.645 -3.6792 -0.8864 -0.6599 + 1407TIP3 H223091 6.236 5.472 1.726 -0.2743 -1.1712 -0.0839 + 1408TIP3 OH223092 4.692 0.158 7.222 0.1215 0.1646 0.1736 + 1408TIP3 H123093 4.685 0.245 7.262 -1.6261 0.8064 -1.3813 + 1408TIP3 H223094 4.726 0.174 7.134 0.2529 -0.7802 0.0457 + 1409TIP3 OH223095 6.144 1.666 7.637 0.1553 -0.0133 0.2490 + 1409TIP3 H123096 6.212 1.617 7.591 1.1507 -0.6416 2.2455 + 1409TIP3 H223097 6.185 1.749 7.661 0.3349 -0.4577 1.6056 + 1410TIP3 OH223098 5.809 0.933 1.581 0.0035 -0.4918 -0.0716 + 1410TIP3 H123099 5.732 0.981 1.611 1.2262 1.8815 -0.4684 + 1410TIP3 H223100 5.799 0.929 1.486 0.8995 0.9323 -0.2581 + 1411TIP3 OH223101 1.943 1.277 0.573 -0.0600 -0.0811 -0.3254 + 1411TIP3 H123102 2.001 1.211 0.610 -2.2564 -0.8827 1.9624 + 1411TIP3 H223103 1.907 1.236 0.495 1.5608 0.0265 -1.1709 + 1412TIP3 OH223104 3.384 3.762 7.332 0.1648 0.1461 0.3010 + 1412TIP3 H123105 3.448 3.758 7.261 1.5508 0.2356 1.4988 + 1412TIP3 H223106 3.373 3.672 7.361 -0.8405 0.0340 -0.3724 + 1413TIP3 OH223107 1.352 0.221 1.159 0.2009 0.1936 0.2698 + 1413TIP3 H123108 1.384 0.198 1.246 0.6802 0.0263 0.0571 + 1413TIP3 H223109 1.289 0.152 1.137 0.2747 0.0923 0.3770 + 1414TIP3 OH223110 6.160 6.649 1.061 0.1677 0.0037 0.2411 + 1414TIP3 H123111 6.186 6.585 1.128 -0.6317 -0.2121 0.3627 + 1414TIP3 H223112 6.239 6.663 1.009 0.2314 -1.5199 -0.1384 + 1415TIP3 OH223113 3.454 4.156 1.650 0.0769 0.1148 -0.6005 + 1415TIP3 H123114 3.510 4.106 1.591 1.1767 -0.9090 1.2453 + 1415TIP3 H223115 3.436 4.097 1.723 -0.5146 1.6370 0.5359 + 1416TIP3 OH223116 0.873 0.121 0.381 -0.2570 -0.4009 -0.0290 + 1416TIP3 H123117 0.816 0.045 0.365 -0.2131 -0.1690 -1.4081 + 1416TIP3 H223118 0.812 0.195 0.386 -0.2554 -0.4408 0.8389 + 1417TIP3 OH223119 3.588 3.012 2.140 -0.2311 0.6893 -0.0078 + 1417TIP3 H123120 3.569 3.004 2.234 -1.7754 1.4955 -0.2234 + 1417TIP3 H223121 3.637 3.094 2.132 0.0233 0.5504 0.0965 + 1418TIP3 OH223122 2.069 6.064 1.812 -0.5321 0.6556 0.9552 + 1418TIP3 H123123 1.989 6.097 1.854 -0.5164 0.5699 1.0539 + 1418TIP3 H223124 2.140 6.098 1.866 -0.5060 0.6674 0.9127 + 1419TIP3 OH223125 1.197 0.387 1.816 0.6689 0.3557 -0.0172 + 1419TIP3 H123126 1.172 0.463 1.868 -1.1165 0.3951 -0.8503 + 1419TIP3 H223127 1.128 0.322 1.834 1.4272 -0.5616 -0.3536 + 1420TIP3 OH223128 5.859 0.278 7.416 -0.3603 -0.0301 -0.4154 + 1420TIP3 H123129 5.841 0.307 7.326 -0.0299 0.8660 -0.1993 + 1420TIP3 H223130 5.778 0.295 7.464 -0.4308 -0.2149 -0.4669 + 1421TIP3 OH223131 0.059 6.632 2.702 0.0832 0.1673 0.8882 + 1421TIP3 H123132 0.012 6.702 2.657 -0.2558 -0.0669 0.8760 + 1421TIP3 H223133 0.121 6.599 2.636 -0.7404 -0.4933 0.4266 + 1422TIP3 OH223134 2.933 5.882 6.535 0.0243 0.0230 0.0747 + 1422TIP3 H123135 2.941 5.836 6.619 0.0935 0.9914 0.6211 + 1422TIP3 H223136 2.838 5.885 6.519 0.0394 -0.6250 -0.1524 + 1423TIP3 OH223137 2.514 4.288 9.928 -0.0736 0.1708 0.4583 + 1423TIP3 H123138 2.543 4.300 9.838 -0.9677 -0.8897 0.0075 + 1423TIP3 H223139 2.442 4.225 9.922 0.4892 -0.6714 2.0245 + 1424TIP3 OH223140 0.979 5.082 0.993 -0.3428 -0.3848 -0.6017 + 1424TIP3 H123141 0.900 5.135 0.985 1.1014 1.6534 -2.5929 + 1424TIP3 H223142 1.027 5.122 1.066 -0.3777 -0.5400 -0.4933 + 1425TIP3 OH223143 2.746 0.253 6.741 0.3355 -0.3153 0.0285 + 1425TIP3 H123144 2.769 0.237 6.832 -1.8247 0.3566 0.7533 + 1425TIP3 H223145 2.829 0.274 6.698 1.0960 1.9611 2.3939 + 1426TIP3 OH223146 2.276 1.467 2.236 0.2113 -0.0101 0.7249 + 1426TIP3 H123147 2.202 1.414 2.206 -1.1523 0.8768 2.3413 + 1426TIP3 H223148 2.328 1.408 2.291 0.6929 -0.6199 -0.3657 + 1427TIP3 OH223149 2.358 4.116 1.283 0.0577 -0.2676 0.3552 + 1427TIP3 H123150 2.448 4.124 1.254 -0.2416 3.8876 -0.0168 + 1427TIP3 H223151 2.306 4.142 1.206 -1.3554 -0.5632 1.1780 + 1428TIP3 OH223152 2.265 6.603 8.627 -0.4318 0.2714 0.6113 + 1428TIP3 H123153 2.247 6.545 8.553 -2.0210 -0.8727 1.8278 + 1428TIP3 H223154 2.359 6.599 8.639 -0.3176 -0.6492 -0.4403 + 1429TIP3 OH223155 4.429 4.170 7.585 0.2527 0.1598 0.4881 + 1429TIP3 H123156 4.525 4.173 7.581 0.3000 -1.0877 0.2105 + 1429TIP3 H223157 4.402 4.157 7.494 -0.0513 -1.5002 0.7776 + 1430TIP3 OH223158 6.237 4.951 7.645 0.0529 0.5395 0.1071 + 1430TIP3 H123159 6.200 4.894 7.712 0.4237 -0.8060 -0.7910 + 1430TIP3 H223160 6.247 5.036 7.688 -2.6155 0.5638 0.8260 + 1431TIP3 OH223161 1.428 3.004 2.908 0.2778 -0.8693 -0.0876 + 1431TIP3 H123162 1.366 3.073 2.932 0.0603 -1.3364 0.7500 + 1431TIP3 H223163 1.405 2.930 2.965 2.7146 -0.4722 1.6053 + 1432TIP3 OH223164 6.330 1.343 7.928 0.0516 0.4842 0.1392 + 1432TIP3 H123165 6.368 1.298 8.004 -0.6673 0.2562 0.3674 + 1432TIP3 H223166 6.397 1.333 7.860 0.0792 -0.6041 0.2981 + 1433TIP3 OH223167 2.499 1.406 3.049 -0.3936 0.4872 0.3653 + 1433TIP3 H123168 2.574 1.463 3.041 -1.6507 2.3322 1.0556 + 1433TIP3 H223169 2.535 1.317 3.042 1.7500 1.3127 0.2758 + 1434TIP3 OH223170 5.376 2.355 1.201 0.4450 -0.4706 0.0830 + 1434TIP3 H123171 5.292 2.400 1.192 1.3690 1.0891 -1.1935 + 1434TIP3 H223172 5.388 2.309 1.118 0.6983 -1.0075 0.4078 + 1435TIP3 OH223173 5.560 5.096 2.748 0.6955 0.0850 -1.4100 + 1435TIP3 H123174 5.519 5.062 2.827 0.5486 0.6829 -1.2201 + 1435TIP3 H223175 5.650 5.063 2.752 0.9704 0.8987 -0.4882 + 1436TIP3 OH223176 4.952 1.479 2.159 -0.1023 0.0445 0.2222 + 1436TIP3 H123177 5.026 1.470 2.219 0.8205 -1.3566 -1.0265 + 1436TIP3 H223178 4.901 1.399 2.172 -0.5734 0.3146 0.0327 + 1437TIP3 OH223179 5.282 3.522 7.325 -0.8800 -0.5690 0.0827 + 1437TIP3 H123180 5.343 3.486 7.261 0.7901 -0.0447 1.2890 + 1437TIP3 H223181 5.339 3.560 7.393 -2.5454 -0.8774 1.7359 + 1438TIP3 OH223182 2.135 5.849 3.001 -0.0308 0.6990 0.1283 + 1438TIP3 H123183 2.054 5.799 2.999 0.5719 -0.3286 0.6454 + 1438TIP3 H223184 2.107 5.941 3.005 -1.1548 0.3528 0.4726 + 1439TIP3 OH223185 3.232 2.286 9.119 -0.0120 0.2792 0.0140 + 1439TIP3 H123186 3.176 2.353 9.079 1.3145 0.7827 -1.1255 + 1439TIP3 H223187 3.254 2.228 9.046 2.6976 1.3659 -0.1871 + 1440TIP3 OH223188 3.981 5.149 0.370 -0.0967 -0.0810 0.0639 + 1440TIP3 H123189 3.915 5.207 0.409 -0.4787 -1.0771 0.9326 + 1440TIP3 H223190 3.980 5.071 0.425 -0.1102 -1.2366 -1.5218 + 1441TIP3 OH223191 3.146 0.933 7.011 0.7239 -0.1224 -0.1230 + 1441TIP3 H123192 3.136 0.846 6.972 0.5595 -1.1773 2.1393 + 1441TIP3 H223193 3.057 0.967 7.018 0.6612 -0.3512 0.2174 + 1442TIP3 OH223194 5.582 3.140 2.927 0.0788 -0.0974 0.2808 + 1442TIP3 H123195 5.528 3.219 2.926 -1.2013 -0.9388 -0.5904 + 1442TIP3 H223196 5.522 3.070 2.901 1.3257 -1.2627 0.4371 + 1443TIP3 OH223197 1.062 6.596 0.896 0.1489 0.0294 0.3126 + 1443TIP3 H123198 1.143 6.560 0.859 0.2520 -0.1829 0.7382 + 1443TIP3 H223199 1.010 6.519 0.920 -0.3268 0.1637 -0.2643 + 1444TIP3 OH223200 6.432 1.831 1.502 -0.0322 0.4333 -0.1429 + 1444TIP3 H123201 6.458 1.740 1.518 0.0802 0.4517 -0.2213 + 1444TIP3 H223202 6.504 1.868 1.452 -0.1125 0.5455 -0.1756 + 1445TIP3 OH223203 4.214 2.734 0.076 -0.0421 0.2071 0.3693 + 1445TIP3 H123204 4.125 2.698 0.080 -0.4935 1.3967 1.5170 + 1445TIP3 H223205 4.262 2.683 0.141 -0.2875 0.6004 0.8674 + 1446TIP3 OH223206 5.875 1.549 2.577 -0.4720 -0.3632 -0.5510 + 1446TIP3 H123207 5.814 1.618 2.604 -0.2766 -1.0152 1.8648 + 1446TIP3 H223208 5.961 1.591 2.580 -0.4406 -0.4559 0.0460 + 1447TIP3 OH223209 5.551 6.373 10.005 0.4376 -0.5435 0.0927 + 1447TIP3 H123210 5.517 6.408 9.923 0.9521 0.3092 0.2321 + 1447TIP3 H223211 5.643 6.353 9.987 1.1718 1.6641 1.0095 + 1448TIP3 OH223212 0.013 6.270 9.639 0.8557 -0.2547 -0.1996 + 1448TIP3 H123213 0.052 6.244 9.555 -0.2300 2.9200 -1.8805 + 1448TIP3 H223214 -0.076 6.237 9.635 1.0209 -0.7480 0.0794 + 1449TIP3 OH223215 2.364 5.439 1.346 -0.4912 0.2335 0.3000 + 1449TIP3 H123216 2.344 5.353 1.308 -0.3610 0.4807 -0.3449 + 1449TIP3 H223217 2.358 5.499 1.272 -1.5196 0.9327 0.9196 + 1450TIP3 OH223218 1.235 3.203 0.747 -0.0784 -0.2095 0.4724 + 1450TIP3 H123219 1.251 3.180 0.838 0.7301 0.7824 0.5945 + 1450TIP3 H223220 1.277 3.288 0.735 -0.7178 -0.0196 -0.6576 + 1451TIP3 OH223221 4.058 5.080 6.629 0.3023 -0.0515 -0.5982 + 1451TIP3 H123222 4.043 5.156 6.573 0.8097 0.2248 -0.3638 + 1451TIP3 H223223 4.083 5.117 6.714 0.8871 -0.4787 -0.5782 + 1452TIP3 OH223224 1.277 4.641 9.549 0.3155 -0.2811 0.2622 + 1452TIP3 H123225 1.242 4.570 9.497 -0.5836 -0.0585 0.5410 + 1452TIP3 H223226 1.244 4.721 9.507 -1.3477 -0.1190 1.7503 + 1453TIP3 OH223227 2.244 4.711 0.720 0.5399 0.6956 -0.2933 + 1453TIP3 H123228 2.229 4.705 0.814 3.2655 0.2527 0.2013 + 1453TIP3 H223229 2.202 4.633 0.684 0.2664 0.3832 0.6722 + 1454TIP3 OH223230 3.165 2.169 3.178 -0.1578 -0.0409 0.3774 + 1454TIP3 H123231 3.190 2.109 3.248 0.8149 -1.4251 -1.0909 + 1454TIP3 H223232 3.102 2.119 3.125 -0.1340 0.6047 -0.2788 + 1455TIP3 OH223233 4.439 5.195 1.034 -0.0101 0.1630 0.1644 + 1455TIP3 H123234 4.455 5.176 0.942 -2.6420 1.6261 -0.7191 + 1455TIP3 H223235 4.517 5.164 1.079 0.3726 -2.8295 -2.2284 + 1456TIP3 OH223236 1.958 4.319 9.185 -0.0470 0.1124 -0.2860 + 1456TIP3 H123237 1.909 4.290 9.263 -0.4681 -0.4674 -0.7567 + 1456TIP3 H223238 2.049 4.324 9.214 -0.0624 -0.9960 0.0116 + 1457TIP3 OH223239 4.366 6.316 0.655 -0.0383 -0.8881 -0.3807 + 1457TIP3 H123240 4.435 6.315 0.588 -0.2851 0.3453 -0.6747 + 1457TIP3 H223241 4.338 6.224 0.661 2.0524 -1.5452 0.2109 + 1458TIP3 OH223242 3.795 2.991 8.555 0.2986 -0.0615 0.0561 + 1458TIP3 H123243 3.825 3.038 8.633 1.2645 0.2704 -0.5074 + 1458TIP3 H223244 3.864 2.927 8.537 -0.2686 -0.6487 -0.1086 + 1459TIP3 OH223245 5.819 0.297 9.300 0.3823 0.6524 0.3996 + 1459TIP3 H123246 5.801 0.269 9.390 -0.1966 1.9407 0.7184 + 1459TIP3 H223247 5.881 0.232 9.266 -0.2238 -0.4594 1.3557 + 1460TIP3 OH223248 3.844 4.439 8.638 0.0636 -0.2393 -0.3879 + 1460TIP3 H123249 3.866 4.528 8.666 -0.7282 0.2502 -1.2482 + 1460TIP3 H223250 3.859 4.385 8.716 0.8519 0.5903 0.0562 + 1461TIP3 OH223251 0.849 2.179 0.939 0.0826 -0.0892 0.4544 + 1461TIP3 H123252 0.767 2.212 0.902 0.7395 0.0692 -0.8960 + 1461TIP3 H223253 0.835 2.183 1.034 -0.5076 2.3597 0.3186 + 1462TIP3 OH223254 6.664 0.879 9.256 0.2104 0.4582 -0.1324 + 1462TIP3 H123255 6.753 0.906 9.278 -0.3327 1.3910 0.9938 + 1462TIP3 H223256 6.660 0.884 9.160 1.5672 -0.2644 -0.2384 + 1463TIP3 OH223257 4.662 1.936 1.636 0.6317 -0.0677 -0.5431 + 1463TIP3 H123258 4.725 1.863 1.639 -0.6278 -1.3075 -2.1905 + 1463TIP3 H223259 4.659 1.960 1.543 -0.9062 0.3279 -0.4079 + 1464TIP3 OH223260 3.323 4.123 7.207 0.3370 -0.2183 -0.1630 + 1464TIP3 H123261 3.401 4.151 7.159 0.3776 0.5577 0.3398 + 1464TIP3 H223262 3.258 4.192 7.189 0.3636 0.1078 0.9124 + 1465TIP3 OH223263 2.258 4.498 0.297 0.5266 -0.1918 0.1703 + 1465TIP3 H123264 2.311 4.565 0.340 -0.7770 0.6353 0.5687 + 1465TIP3 H223265 2.178 4.544 0.270 0.0132 -1.3760 -0.4315 + 1466TIP3 OH223266 5.966 5.647 0.338 -0.1032 -0.2463 -0.0805 + 1466TIP3 H123267 5.914 5.637 0.418 -0.5711 0.6670 -0.2509 + 1466TIP3 H223268 6.015 5.729 0.351 -1.2523 0.6783 -1.2752 + 1467TIP3 OH223269 1.591 6.184 0.630 -0.3825 -0.4486 0.3773 + 1467TIP3 H123270 1.502 6.155 0.607 0.1410 -0.6560 -1.5110 + 1467TIP3 H223271 1.588 6.279 0.619 -0.3705 -0.4572 0.2988 + 1468TIP3 OH223272 6.374 1.850 8.366 -0.4203 -0.2889 -0.1204 + 1468TIP3 H123273 6.293 1.802 8.386 -1.0290 0.7816 0.0346 + 1468TIP3 H223274 6.402 1.816 8.281 -2.5356 1.2210 -1.5276 + 1469TIP3 OH223275 3.325 0.916 9.073 -0.5439 -0.6367 0.9080 + 1469TIP3 H123276 3.246 0.871 9.104 -2.3046 0.4534 -1.5763 + 1469TIP3 H223277 3.335 0.886 8.983 0.0681 1.4882 0.2060 + 1470TIP3 OH223278 6.378 2.761 8.286 0.4163 0.9037 0.2875 + 1470TIP3 H123279 6.292 2.799 8.273 -0.3170 -0.4268 1.0710 + 1470TIP3 H223280 6.392 2.705 8.210 0.5667 1.0392 0.2119 + 1471TIP3 OH223281 0.698 5.840 2.946 0.1565 0.3204 0.4314 + 1471TIP3 H123282 0.751 5.839 2.866 -0.4723 -0.3012 0.0072 + 1471TIP3 H223283 0.728 5.918 2.993 0.8643 0.4389 -0.1864 + 1472TIP3 OH223284 5.807 3.293 2.899 -0.5118 -0.0779 0.1829 + 1472TIP3 H123285 5.737 3.230 2.913 1.0225 -1.2847 3.4760 + 1472TIP3 H223286 5.883 3.239 2.875 0.3645 0.6706 1.1841 + 1473TIP3 OH223287 5.214 2.156 1.719 -0.0109 -0.1354 -0.1289 + 1473TIP3 H123288 5.210 2.205 1.637 -0.7742 0.8279 0.4697 + 1473TIP3 H223289 5.150 2.086 1.709 0.1614 -0.2424 -0.4921 + 1474TIP3 OH223290 5.491 0.611 0.931 -0.0787 -0.2858 0.3891 + 1474TIP3 H123291 5.563 0.672 0.951 0.2806 -0.3732 -0.5506 + 1474TIP3 H223292 5.465 0.575 1.015 0.4151 0.3868 0.8388 + 1475TIP3 OH223293 1.804 2.998 7.520 0.4164 0.2667 0.1496 + 1475TIP3 H123294 1.846 3.047 7.449 2.6563 2.3364 2.6648 + 1475TIP3 H223295 1.711 3.019 7.511 0.6457 0.6127 -2.0034 + 1476TIP3 OH223296 5.449 3.063 2.481 -0.2123 -0.7340 -0.2498 + 1476TIP3 H123297 5.526 3.117 2.464 1.8244 -2.8624 1.5070 + 1476TIP3 H223298 5.412 3.099 2.561 0.3708 -1.0959 0.1934 + 1477TIP3 OH223299 0.963 0.013 1.438 -0.0012 -0.4495 0.1965 + 1477TIP3 H123300 0.967 -0.066 1.492 1.2877 -1.5865 -1.4570 + 1477TIP3 H223301 1.052 0.048 1.439 -0.4802 0.8093 0.6135 + 1478TIP3 OH223302 5.278 5.667 8.895 0.2055 0.3554 -0.6931 + 1478TIP3 H123303 5.372 5.670 8.875 0.1934 0.1266 -0.7874 + 1478TIP3 H223304 5.237 5.719 8.826 0.3935 1.6939 0.1787 + 1479TIP3 OH223305 4.780 5.344 9.356 -0.0156 -0.0351 -0.2450 + 1479TIP3 H123306 4.768 5.310 9.445 -0.9126 0.5014 -0.1456 + 1479TIP3 H223307 4.794 5.266 9.302 -1.9904 -0.6074 -0.0153 + 1480TIP3 OH223308 3.337 1.972 3.261 0.8493 -0.1611 0.5373 + 1480TIP3 H123309 3.372 1.936 3.180 1.9070 -0.4867 1.1213 + 1480TIP3 H223310 3.274 1.907 3.291 -0.0349 0.2622 -0.3408 + 1481TIP3 OH223311 3.835 4.879 8.445 -0.1477 -0.1841 0.1078 + 1481TIP3 H123312 3.877 4.934 8.379 -2.0671 0.8256 -0.3436 + 1481TIP3 H223313 3.830 4.792 8.404 -2.1768 0.6403 -1.5496 + 1482TIP3 OH223314 5.228 1.623 0.549 -0.0784 0.0797 -0.5707 + 1482TIP3 H123315 5.258 1.558 0.612 -1.6234 0.4354 0.6068 + 1482TIP3 H223316 5.297 1.689 0.546 0.2553 -0.2252 0.3471 + 1483TIP3 OH223317 6.614 5.004 6.231 -0.3530 0.3451 -0.3285 + 1483TIP3 H123318 6.576 4.998 6.143 0.6804 -0.6780 -0.7284 + 1483TIP3 H223319 6.708 5.003 6.217 -0.1276 -1.7351 0.8429 + 1484TIP3 OH223320 2.963 2.736 2.446 -0.1539 0.1260 0.3967 + 1484TIP3 H123321 2.980 2.717 2.538 0.1897 -0.8379 0.1432 + 1484TIP3 H223322 2.998 2.824 2.433 2.8414 -0.9199 0.4354 + 1485TIP3 OH223323 2.610 3.192 8.988 0.1538 -0.0259 0.5597 + 1485TIP3 H123324 2.585 3.284 8.989 0.1595 -0.0150 2.2771 + 1485TIP3 H223325 2.527 3.144 8.995 0.0241 -0.2293 -1.6960 + 1486TIP3 OH223326 2.221 1.875 0.969 -0.1499 0.0173 -1.0288 + 1486TIP3 H123327 2.302 1.900 1.014 0.3957 -1.5540 -1.0939 + 1486TIP3 H223328 2.182 1.959 0.943 2.6639 0.8460 -3.1753 + 1487TIP3 OH223329 3.992 2.846 8.461 0.5234 -0.2336 -0.7661 + 1487TIP3 H123330 4.002 2.820 8.370 -0.1930 -2.2585 -0.3343 + 1487TIP3 H223331 4.080 2.869 8.490 0.7660 0.3653 -1.9380 + 1488TIP3 OH223332 0.842 1.050 8.852 0.4535 0.6161 0.1659 + 1488TIP3 H123333 0.932 1.080 8.867 0.4987 -0.2299 1.8855 + 1488TIP3 H223334 0.851 0.968 8.805 0.6479 0.1526 0.9835 + 1489TIP3 OH223335 5.845 3.103 1.601 0.1759 -0.6429 0.1707 + 1489TIP3 H123336 5.832 3.138 1.689 0.6179 2.6644 -0.9344 + 1489TIP3 H223337 5.769 3.134 1.551 0.7372 -1.0438 -0.9807 + 1490TIP3 OH223338 5.952 5.605 1.124 0.3417 -0.0319 -0.1761 + 1490TIP3 H123339 6.038 5.645 1.138 0.4352 1.0447 -3.1386 + 1490TIP3 H223340 5.951 5.529 1.182 3.3704 -0.1759 -0.1546 + 1491TIP3 OH223341 2.923 6.080 7.556 0.1844 0.0113 0.6442 + 1491TIP3 H123342 2.945 6.078 7.649 -0.0486 0.2136 0.7055 + 1491TIP3 H223343 2.831 6.052 7.553 0.3623 -0.5726 0.4186 + 1492TIP3 OH223344 6.393 5.821 8.961 0.0378 0.1718 -0.3289 + 1492TIP3 H123345 6.465 5.817 9.024 -0.4011 -0.7736 0.1352 + 1492TIP3 H223346 6.346 5.739 8.973 0.2766 -0.3045 -2.3069 + 1493TIP3 OH223347 4.552 6.277 1.212 -0.1053 -0.5603 0.1116 + 1493TIP3 H123348 4.513 6.364 1.212 1.7859 0.3370 0.6892 + 1493TIP3 H223349 4.613 6.278 1.285 2.2525 -1.2608 -1.7265 + 1494TIP3 OH223350 0.937 2.361 0.176 0.0669 -0.0173 -0.7592 + 1494TIP3 H123351 0.979 2.276 0.164 1.3175 0.7119 -1.7749 + 1494TIP3 H223352 1.008 2.425 0.167 -0.9519 1.1753 -0.6759 + 1495TIP3 OH223353 5.550 0.974 1.080 0.4686 0.0153 -0.2005 + 1495TIP3 H123354 5.583 0.969 0.990 -1.1313 2.4099 -1.0121 + 1495TIP3 H223355 5.603 1.041 1.122 1.1295 -1.0104 0.6462 + 1496TIP3 OH223356 5.648 5.308 1.274 -0.0173 -0.5763 0.0848 + 1496TIP3 H123357 5.726 5.257 1.295 0.8157 -0.5141 -2.4461 + 1496TIP3 H223358 5.586 5.243 1.241 0.3822 -0.2476 -1.4137 + 1497TIP3 OH223359 0.785 4.404 8.236 0.1196 -0.1073 -0.1654 + 1497TIP3 H123360 0.730 4.480 8.257 -2.1274 -1.7924 0.4555 + 1497TIP3 H223361 0.818 4.374 8.321 -1.4314 -1.4844 0.0161 + 1498TIP3 OH223362 4.066 6.174 0.356 0.3055 -0.0542 0.0360 + 1498TIP3 H123363 4.032 6.157 0.268 1.2362 -3.0236 0.1325 + 1498TIP3 H223364 4.126 6.248 0.345 0.2997 -0.2834 -1.8277 + 1499TIP3 OH223365 6.623 5.204 1.641 -0.1553 -0.2080 -0.8762 + 1499TIP3 H123366 6.715 5.223 1.660 0.1624 0.5041 -2.8194 + 1499TIP3 H223367 6.586 5.176 1.724 1.1942 1.9733 0.5502 + 1500TIP3 OH223368 4.402 3.878 9.678 0.4576 -0.2944 0.1069 + 1500TIP3 H123369 4.320 3.831 9.666 0.0242 0.6419 -0.6483 + 1500TIP3 H223370 4.461 3.813 9.718 -0.7587 -0.8460 1.0668 + 1501TIP3 OH223371 3.271 5.448 9.490 -0.4488 0.5649 -0.5490 + 1501TIP3 H123372 3.298 5.494 9.411 -1.3268 -0.1474 -1.2870 + 1501TIP3 H223373 3.307 5.360 9.481 -0.5529 0.4794 -0.1638 + 1502TIP3 OH223374 4.387 1.979 1.057 -0.0828 -0.2490 0.9454 + 1502TIP3 H123375 4.426 2.017 0.978 -1.1053 -0.3326 0.3830 + 1502TIP3 H223376 4.450 1.913 1.085 0.0365 -0.6196 -0.1265 + 1503TIP3 OH223377 6.011 6.399 2.643 0.0046 -0.6069 0.0332 + 1503TIP3 H123378 6.034 6.477 2.592 0.2498 -0.5702 0.1972 + 1503TIP3 H223379 5.990 6.333 2.578 1.0943 -0.8025 -0.1431 + 1504TIP3 OH223380 3.257 2.838 1.568 -0.2802 0.6098 -0.5380 + 1504TIP3 H123381 3.320 2.812 1.635 0.2863 1.8563 -0.5482 + 1504TIP3 H223382 3.187 2.882 1.617 -0.6691 0.0843 -0.6174 + 1505TIP3 OH223383 4.019 2.243 1.673 0.2219 0.8027 -0.0242 + 1505TIP3 H123384 4.067 2.173 1.630 -1.1822 0.2040 -0.7058 + 1505TIP3 H223385 4.041 2.235 1.765 1.0525 0.2615 -0.2613 + 1506TIP3 OH223386 4.744 6.094 8.816 0.4184 0.2778 0.4004 + 1506TIP3 H123387 4.764 6.156 8.747 0.7609 0.1005 0.3407 + 1506TIP3 H223388 4.652 6.112 8.838 -0.0197 -0.3613 -0.8111 + 1507TIP3 OH223389 6.625 5.757 6.593 0.3514 0.5259 0.2902 + 1507TIP3 H123390 6.684 5.829 6.572 0.0189 0.3928 -1.2209 + 1507TIP3 H223391 6.619 5.706 6.513 0.4183 -1.0967 1.2621 + 1508TIP3 OH223392 2.158 2.627 8.857 0.1931 0.1613 0.7925 + 1508TIP3 H123393 2.173 2.539 8.893 -1.3989 0.5567 2.5836 + 1508TIP3 H223394 2.088 2.664 8.911 0.5776 2.4265 -0.1302 + 1509TIP3 OH223395 0.929 2.871 1.856 0.5382 0.0142 0.0719 + 1509TIP3 H123396 0.991 2.927 1.902 -1.2620 0.0999 2.5910 + 1509TIP3 H223397 0.931 2.902 1.766 2.5242 1.4338 0.5429 + 1510TIP3 OH223398 4.158 1.333 3.031 0.1709 -0.2902 -0.1129 + 1510TIP3 H123399 4.077 1.338 2.981 0.5110 0.6287 -0.5923 + 1510TIP3 H223400 4.227 1.348 2.967 0.6231 0.8522 0.6149 + 1511TIP3 OH223401 3.289 5.017 8.118 -0.0818 -0.3708 -0.1964 + 1511TIP3 H123402 3.253 4.933 8.090 -1.1880 -0.1361 0.4196 + 1511TIP3 H223403 3.275 5.018 8.213 1.4222 -0.1770 0.0364 + 1512TIP3 OH223404 4.259 2.272 9.314 0.1945 -0.7375 -0.5020 + 1512TIP3 H123405 4.319 2.205 9.348 0.9030 0.4593 0.6844 + 1512TIP3 H223406 4.293 2.292 9.227 0.9244 -0.8014 -0.2383 + 1513TIP3 OH223407 5.886 6.692 2.661 -0.0601 0.3211 0.7048 + 1513TIP3 H123408 5.826 6.763 2.641 1.7826 2.1590 1.3069 + 1513TIP3 H223409 5.951 6.694 2.591 0.8472 0.2432 1.5181 + 1514TIP3 OH223410 3.992 1.449 7.538 -0.3365 -0.2205 -0.0825 + 1514TIP3 H123411 3.969 1.357 7.550 -1.0716 0.0433 0.6182 + 1514TIP3 H223412 3.966 1.468 7.448 2.4407 -1.4189 -1.2558 + 1515TIP3 OH223413 4.400 0.441 1.712 -0.5969 0.1629 0.0535 + 1515TIP3 H123414 4.326 0.481 1.758 -1.6998 -0.9189 -0.7150 + 1515TIP3 H223415 4.441 0.383 1.776 0.2355 1.4956 0.7853 + 1516TIP3 OH223416 0.867 1.874 0.001 -0.6785 -0.0048 0.5699 + 1516TIP3 H123417 0.845 1.784 0.023 0.6657 -0.4513 0.1891 + 1516TIP3 H223418 0.839 1.884 -0.090 0.6087 -0.5586 0.0957 + 1517TIP3 OH223419 5.891 6.535 0.604 0.4456 -0.1864 -0.0145 + 1517TIP3 H123420 5.973 6.581 0.619 -0.5245 1.6169 0.0974 + 1517TIP3 H223421 5.835 6.600 0.561 -1.1986 -1.0683 0.6971 + 1518TIP3 OH223422 6.692 0.432 7.958 -0.6307 0.3490 0.5109 + 1518TIP3 H123423 6.614 0.392 7.919 -0.7919 1.7007 -0.6531 + 1518TIP3 H223424 6.765 0.396 7.907 -0.5316 -0.3782 1.1424 + 1519TIP3 OH223425 3.196 6.568 7.192 0.1213 0.2510 -0.3185 + 1519TIP3 H123426 3.257 6.508 7.234 1.0178 -0.0252 -1.9690 + 1519TIP3 H223427 3.239 6.654 7.199 -0.9121 0.6785 1.5532 + 1520TIP3 OH223428 0.724 3.925 8.322 -0.8731 0.2502 -0.1693 + 1520TIP3 H123429 0.815 3.893 8.323 0.1686 2.9365 0.9951 + 1520TIP3 H223430 0.688 3.898 8.406 0.0230 2.0514 0.8401 + 1521TIP3 OH223431 1.664 3.235 2.854 -0.5466 0.1620 -0.4362 + 1521TIP3 H123432 1.584 3.287 2.864 -0.7166 -0.5003 2.3404 + 1521TIP3 H223433 1.660 3.172 2.925 1.9461 -0.6091 -0.9080 + 1522TIP3 OH223434 3.758 5.830 1.712 0.7371 -0.0558 -0.0584 + 1522TIP3 H123435 3.674 5.850 1.753 0.4436 2.2572 -1.6016 + 1522TIP3 H223436 3.796 5.762 1.767 -0.7088 1.1037 2.5635 + 1523TIP3 OH223437 5.219 0.933 8.405 -0.2953 0.1223 0.4645 + 1523TIP3 H123438 5.238 0.874 8.477 -0.4495 -0.1608 0.2735 + 1523TIP3 H223439 5.124 0.946 8.408 -0.2369 0.5399 0.6429 + 1524TIP3 OH223440 0.578 3.785 0.313 0.2568 -0.1416 0.4194 + 1524TIP3 H123441 0.591 3.860 0.370 0.4643 -0.6011 0.9864 + 1524TIP3 H223442 0.543 3.717 0.370 -1.6529 0.0628 -0.4255 + 1525TIP3 OH223443 1.680 0.672 2.745 0.3691 0.1382 0.2204 + 1525TIP3 H123444 1.691 0.640 2.834 -0.5164 -2.0164 -0.3670 + 1525TIP3 H223445 1.739 0.618 2.692 -1.0063 -0.4346 -0.8013 + 1526TIP3 OH223446 1.232 1.717 9.533 0.0043 -0.1757 -0.2769 + 1526TIP3 H123447 1.294 1.716 9.606 -0.7229 -1.1811 0.3510 + 1526TIP3 H223448 1.160 1.772 9.564 0.5116 0.8990 -0.9631 + 1527TIP3 OH223449 2.511 6.475 2.710 0.2365 -0.4907 0.0367 + 1527TIP3 H123450 2.546 6.559 2.681 1.7440 -0.9916 0.3333 + 1527TIP3 H223451 2.488 6.489 2.802 0.3385 -0.3597 0.0421 + 1528TIP3 OH223452 3.897 0.625 2.915 0.6379 -0.3743 0.6554 + 1528TIP3 H123453 3.897 0.530 2.919 -0.8507 -0.5562 -1.7743 + 1528TIP3 H223454 3.974 0.646 2.863 1.3176 -0.1620 1.7071 + 1529TIP3 OH223455 1.581 0.504 0.854 0.0904 0.2095 0.0111 + 1529TIP3 H123456 1.533 0.526 0.774 1.3531 -1.6515 -1.3404 + 1529TIP3 H223457 1.644 0.574 0.864 -0.2176 0.5692 -0.5165 + 1530TIP3 OH223458 0.645 3.942 2.665 0.3104 -0.1539 -0.1058 + 1530TIP3 H123459 0.718 3.900 2.620 1.3602 0.9103 0.5178 + 1530TIP3 H223460 0.640 3.898 2.750 -0.9658 -1.4340 -0.8182 + 1531TIP3 OH223461 6.427 4.267 2.535 0.0218 -0.3825 -0.4733 + 1531TIP3 H123462 6.484 4.344 2.544 -2.1239 1.3613 -0.9404 + 1531TIP3 H223463 6.403 4.245 2.625 0.1653 -0.1058 -0.3645 + 1532TIP3 OH223464 1.222 6.126 0.136 0.3320 0.5765 -0.0641 + 1532TIP3 H123465 1.152 6.061 0.128 -0.1475 1.1595 -0.7639 + 1532TIP3 H223466 1.266 6.125 0.051 -0.4965 2.0425 -0.5651 + 1533TIP3 OH223467 1.471 4.922 8.721 -0.2628 0.1744 -0.0430 + 1533TIP3 H123468 1.488 4.849 8.780 -1.7137 -0.4946 -0.4194 + 1533TIP3 H223469 1.403 4.973 8.764 -0.7642 0.1243 -0.7637 + 1534TIP3 OH223470 0.420 0.247 8.285 0.1714 0.1558 -0.6810 + 1534TIP3 H123471 0.362 0.267 8.212 -0.6822 -0.9086 -0.3226 + 1534TIP3 H223472 0.505 0.231 8.244 -0.6179 -1.9371 -1.6673 + 1535TIP3 OH223473 3.647 2.997 7.119 -0.7017 0.2250 0.6826 + 1535TIP3 H123474 3.587 3.070 7.129 -0.9702 0.5593 -2.3184 + 1535TIP3 H223475 3.617 2.952 7.040 1.9260 -0.6270 0.0507 + 1536TIP3 OH223476 5.514 3.910 7.389 0.5389 -0.3044 -0.4611 + 1536TIP3 H123477 5.544 3.993 7.428 -0.5561 -0.3130 0.4658 + 1536TIP3 H223478 5.575 3.894 7.317 2.4771 -0.1197 1.0517 + 1537TIP3 OH223479 6.692 0.351 1.790 0.0665 0.4763 -0.6394 + 1537TIP3 H123480 6.689 0.296 1.868 1.6515 0.0569 -0.8429 + 1537TIP3 H223481 6.733 0.432 1.819 -0.9579 1.0281 -0.6669 + 1538TIP3 OH223482 0.311 3.281 1.574 -0.2421 0.3755 0.1612 + 1538TIP3 H123483 0.216 3.276 1.585 -0.5842 0.3309 -2.2607 + 1538TIP3 H223484 0.337 3.191 1.554 0.2989 0.4131 0.6814 + 1539TIP3 OH223485 0.148 4.606 7.529 -0.7162 0.6890 0.3290 + 1539TIP3 H123486 0.112 4.585 7.443 0.8533 -3.4169 0.4618 + 1539TIP3 H223487 0.072 4.630 7.582 -2.2218 -0.2818 -1.2834 + 1540TIP3 OH223488 5.414 3.546 2.652 0.1536 -0.0845 -0.4939 + 1540TIP3 H123489 5.469 3.521 2.577 0.1195 -0.2577 -0.4605 + 1540TIP3 H223490 5.363 3.620 2.620 0.1365 -0.1609 -0.6429 + 1541TIP3 OH223491 3.661 6.127 1.948 -0.2915 -0.2559 -0.6861 + 1541TIP3 H123492 3.736 6.082 1.986 -0.3180 -1.0420 -1.5111 + 1541TIP3 H223493 3.596 6.130 2.018 0.7000 0.9547 0.2151 + 1542TIP3 OH223494 1.480 4.481 7.605 -0.1505 0.6544 0.0200 + 1542TIP3 H123495 1.446 4.520 7.684 -0.4889 0.7146 -0.1561 + 1542TIP3 H223496 1.410 4.489 7.541 -0.1879 -0.1328 -0.0516 + 1543TIP3 OH223497 0.820 1.776 2.448 0.0305 -0.4623 0.4584 + 1543TIP3 H123498 0.808 1.767 2.543 1.6283 -1.3584 0.6148 + 1543TIP3 H223499 0.869 1.858 2.438 -1.5174 0.4768 0.2432 + 1544TIP3 OH223500 0.820 6.302 1.603 0.0682 -0.3157 -0.3736 + 1544TIP3 H123501 0.762 6.293 1.678 1.2065 0.4364 0.6233 + 1544TIP3 H223502 0.901 6.259 1.630 0.2135 -0.7743 -1.4937 + 1545TIP3 OH223503 6.675 5.662 9.525 -0.7449 0.3744 -0.1917 + 1545TIP3 H123504 6.760 5.680 9.565 -0.1690 -1.1491 -0.6619 + 1545TIP3 H223505 6.619 5.637 9.599 -0.9200 1.7551 0.1688 + 1546TIP3 OH223506 4.244 3.768 0.086 -0.5830 0.2361 1.2926 + 1546TIP3 H123507 4.225 3.744 0.177 -1.3331 -3.2403 0.3569 + 1546TIP3 H223508 4.165 3.814 0.057 -1.4841 -1.0043 1.6801 + 1547TIP3 OH223509 4.632 5.900 1.467 0.2086 0.0375 0.0231 + 1547TIP3 H123510 4.677 5.843 1.405 -1.0102 0.1462 -0.9977 + 1547TIP3 H223511 4.702 5.934 1.523 1.1320 -1.3185 -0.2577 + 1548TIP3 OH223512 2.953 5.030 7.690 -0.3494 -0.1949 -0.0651 + 1548TIP3 H123513 2.941 5.070 7.776 -1.4615 -0.9067 0.1319 + 1548TIP3 H223514 2.967 4.937 7.709 -2.7458 -0.7521 -0.7180 + 1549TIP3 OH223515 1.983 4.175 9.629 -0.0411 -0.2971 0.1289 + 1549TIP3 H123516 2.007 4.218 9.711 -2.0539 -0.9024 1.1000 + 1549TIP3 H223517 1.969 4.083 9.654 -1.4148 -0.3411 -0.7145 + 1550TIP3 OH223518 3.496 0.469 8.972 -0.4288 0.3976 0.8357 + 1550TIP3 H123519 3.553 0.476 9.049 0.1663 1.3450 0.3207 + 1550TIP3 H223520 3.532 0.395 8.923 0.9380 1.5200 0.0748 + 1551TIP3 OH223521 2.442 5.939 0.605 -0.1199 -0.6524 0.4106 + 1551TIP3 H123522 2.518 5.967 0.554 -0.7124 0.9507 0.3442 + 1551TIP3 H223523 2.474 5.935 0.695 -0.2022 1.2499 0.5748 + 1552TIP3 OH223524 2.935 0.363 9.800 0.2148 -0.0505 0.1738 + 1552TIP3 H123525 2.890 0.419 9.864 0.0383 -0.5427 0.4914 + 1552TIP3 H223526 2.935 0.413 9.719 1.4259 1.0652 0.8247 + 1553TIP3 OH223527 4.196 3.783 0.388 -0.7873 0.1015 -0.1414 + 1553TIP3 H123528 4.262 3.852 0.400 1.7074 -1.9955 -0.8637 + 1553TIP3 H223529 4.132 3.799 0.458 0.8272 1.8554 1.0503 + 1554TIP3 OH223530 4.137 4.496 7.334 -0.1540 0.3450 -0.1610 + 1554TIP3 H123531 4.078 4.571 7.347 0.2880 0.5515 0.6938 + 1554TIP3 H223532 4.209 4.532 7.282 -0.9277 0.0036 -1.5345 + 1555TIP3 OH223533 5.688 0.027 0.831 -0.3275 0.5952 0.4545 + 1555TIP3 H123534 5.706 0.115 0.797 3.2841 -0.9084 -2.1065 + 1555TIP3 H223535 5.745 0.018 0.907 -1.8669 0.8876 1.7067 + 1556TIP3 OH223536 4.180 6.359 9.493 -0.6175 -0.1646 -0.0388 + 1556TIP3 H123537 4.115 6.389 9.556 1.1725 0.3167 1.6985 + 1556TIP3 H223538 4.170 6.417 9.418 -1.8732 0.1884 0.3780 + 1557TIP3 OH223539 1.509 1.719 8.695 0.1253 0.4838 -0.2293 + 1557TIP3 H123540 1.596 1.680 8.701 -0.2541 -0.1751 2.6237 + 1557TIP3 H223541 1.525 1.813 8.696 0.8285 0.3728 0.8263 + 1558TIP3 OH223542 5.462 5.930 8.494 -0.4468 -0.0500 -0.3041 + 1558TIP3 H123543 5.506 5.860 8.446 -0.9895 -0.2523 -0.5155 + 1558TIP3 H223544 5.509 5.935 8.577 -1.2622 -1.5951 0.2840 + 1559TIP3 OH223545 1.957 4.213 8.443 -0.2737 -1.0129 -0.3203 + 1559TIP3 H123546 1.895 4.146 8.411 -1.8649 0.5575 -0.6803 + 1559TIP3 H223547 1.989 4.255 8.364 -1.7124 0.6968 -0.0707 + 1560TIP3 OH223548 3.829 5.485 0.323 0.1936 0.0942 -0.6066 + 1560TIP3 H123549 3.861 5.480 0.413 2.8336 -3.3506 -1.5353 + 1560TIP3 H223550 3.901 5.526 0.275 -0.5202 0.4088 -1.4253 + 1561TIP3 OH223551 3.517 5.518 0.303 0.7202 -0.2673 -0.2049 + 1561TIP3 H123552 3.605 5.503 0.270 0.8556 1.8477 -1.0129 + 1561TIP3 H223553 3.459 5.480 0.237 1.0413 1.2040 -1.3976 + 1562TIP3 OH223554 5.893 3.033 8.327 0.1297 0.1584 -0.1912 + 1562TIP3 H123555 5.882 3.075 8.241 0.9063 0.3288 -0.2135 + 1562TIP3 H223556 5.840 3.086 8.387 3.5690 3.3000 0.4587 + 1563TIP3 OH223557 4.479 2.409 2.470 -0.5494 0.4480 -0.1926 + 1563TIP3 H123558 4.537 2.484 2.466 0.5505 -0.4395 -1.5465 + 1563TIP3 H223559 4.490 2.374 2.559 -1.8205 2.3870 0.8128 + 1564TIP3 OH223560 1.016 2.308 8.082 -0.3201 -0.5478 0.2356 + 1564TIP3 H123561 1.106 2.334 8.065 0.6484 -2.6724 1.6831 + 1564TIP3 H223562 1.014 2.214 8.065 -1.8249 -0.8593 1.8173 + 1565TIP3 OH223563 0.423 1.825 8.939 -0.0955 0.1276 0.0420 + 1565TIP3 H123564 0.344 1.772 8.928 1.0526 -1.5042 -0.8122 + 1565TIP3 H223565 0.421 1.887 8.865 -0.5887 0.1102 0.0425 + 1566TIP3 OH223566 1.676 1.727 7.512 0.4371 -0.0396 -0.2293 + 1566TIP3 H123567 1.639 1.639 7.501 -0.9471 0.3933 0.7508 + 1566TIP3 H223568 1.752 1.714 7.569 -0.9481 -0.3574 1.5981 + 1567TIP3 OH223569 5.741 0.873 9.251 -0.0700 0.3922 -0.5270 + 1567TIP3 H123570 5.676 0.886 9.181 0.6731 1.7653 -0.9897 + 1567TIP3 H223571 5.815 0.829 9.207 -0.2587 -0.2531 -0.2190 + 1568TIP3 OH223572 2.151 1.107 8.169 -0.6253 -0.3071 0.2047 + 1568TIP3 H123573 2.197 1.181 8.207 -0.2026 -0.3556 -0.1977 + 1568TIP3 H223574 2.102 1.145 8.095 -1.6328 -0.1704 0.9301 + 1569TIP3 OH223575 5.845 3.032 1.263 -0.4862 0.4364 -0.0413 + 1569TIP3 H123576 5.763 3.033 1.312 -0.8913 0.3453 -0.7038 + 1569TIP3 H223577 5.818 3.033 1.171 0.2761 2.2104 -0.2871 + 1570TIP3 OH223578 0.071 1.972 0.659 0.5636 0.4225 -0.2639 + 1570TIP3 H123579 0.148 2.026 0.639 1.4272 -1.6702 -3.3997 + 1570TIP3 H223580 0.106 1.884 0.669 -1.1537 -0.1156 1.4055 + 1571TIP3 OH223581 5.036 5.760 9.141 -0.8467 -0.2620 -0.1394 + 1571TIP3 H123582 5.037 5.821 9.214 2.2956 0.3050 -0.4954 + 1571TIP3 H223583 4.998 5.809 9.069 -1.1995 0.2015 0.3531 + 1572TIP3 OH223584 4.874 5.055 7.600 -0.1313 -0.7797 -0.3492 + 1572TIP3 H123585 4.804 5.120 7.590 -0.1987 -0.8579 -0.3931 + 1572TIP3 H223586 4.880 5.014 7.514 -0.7608 -1.5115 -0.0533 + 1573TIP3 OH223587 0.680 4.296 7.779 0.3183 -0.0970 0.3648 + 1573TIP3 H123588 0.684 4.383 7.819 -0.3103 0.0339 0.1625 + 1573TIP3 H223589 0.590 4.268 7.794 0.0988 -0.0919 -0.8465 + 1574TIP3 OH223590 5.426 5.670 1.161 -0.9339 0.3249 -0.4865 + 1574TIP3 H123591 5.388 5.689 1.247 -3.0359 -1.4233 -0.9360 + 1574TIP3 H223592 5.350 5.661 1.103 0.1893 -2.3067 -1.6934 + 1575TIP3 OH223593 0.046 1.900 8.076 -0.3624 -0.3087 0.2392 + 1575TIP3 H123594 0.065 1.973 8.135 -1.0886 -0.2555 0.4116 + 1575TIP3 H223595 -0.030 1.929 8.025 0.9558 0.1371 -1.5690 + 1576TIP3 OH223596 1.747 0.360 2.543 0.3760 -0.1776 0.1649 + 1576TIP3 H123597 1.809 0.422 2.581 0.8230 -1.6720 2.0531 + 1576TIP3 H223598 1.798 0.280 2.531 0.1724 0.0912 -3.4847 + 1577TIP3 OH223599 5.500 2.758 0.888 0.6805 -0.6605 0.4875 + 1577TIP3 H123600 5.476 2.668 0.907 -2.4199 0.2719 1.6255 + 1577TIP3 H223601 5.500 2.802 0.973 0.1929 0.8111 -0.2315 + 1578TIP3 OH223602 4.321 4.333 9.281 0.2107 0.6965 0.6052 + 1578TIP3 H123603 4.289 4.252 9.322 -1.9215 1.2436 0.1175 + 1578TIP3 H223604 4.262 4.348 9.208 1.8690 1.6020 -0.5978 + 1579TIP3 OH223605 5.331 1.884 8.153 0.0606 -0.8985 0.2741 + 1579TIP3 H123606 5.409 1.898 8.099 -0.1141 0.3407 0.3129 + 1579TIP3 H223607 5.364 1.843 8.233 0.3298 -2.7367 -0.7175 + 1580TIP3 OH223608 0.833 5.503 1.563 0.1381 -0.5638 0.2590 + 1580TIP3 H123609 0.754 5.517 1.511 0.4964 -1.3871 -0.5359 + 1580TIP3 H223610 0.809 5.531 1.651 -0.9263 -0.4771 -0.0422 + 1581TIP3 OH223611 2.105 3.536 1.701 0.1358 -0.0028 -0.6500 + 1581TIP3 H123612 2.022 3.508 1.741 -0.5568 0.6598 -1.5818 + 1581TIP3 H223613 2.169 3.471 1.730 -1.1153 -1.7178 -1.5527 + 1582TIP3 OH223614 3.352 2.440 1.147 0.0658 0.1736 -0.1099 + 1582TIP3 H123615 3.420 2.497 1.184 0.9206 -0.7063 -0.2907 + 1582TIP3 H223616 3.365 2.356 1.191 -1.5148 0.2321 0.5377 + 1583TIP3 OH223617 1.734 3.305 2.593 0.0526 -0.2012 0.0304 + 1583TIP3 H123618 1.705 3.257 2.671 -2.5046 0.5366 -0.3775 + 1583TIP3 H223619 1.783 3.380 2.628 -0.1388 -0.4671 0.8925 + 1584TIP3 OH223620 2.294 6.300 8.041 0.3566 -0.1622 0.0218 + 1584TIP3 H123621 2.309 6.290 7.947 1.6818 4.5579 -0.5048 + 1584TIP3 H223622 2.379 6.283 8.081 1.2121 2.7380 -0.3341 + 1585TIP3 OH223623 4.784 4.857 0.106 0.1367 1.0594 -0.0110 + 1585TIP3 H123624 4.696 4.827 0.128 0.4253 -0.0831 -0.3093 + 1585TIP3 H223625 4.771 4.943 0.066 -0.8225 0.9760 0.0946 + 1586TIP3 OH223626 4.190 6.499 0.052 -0.3255 -0.6234 0.1025 + 1586TIP3 H123627 4.128 6.535 0.115 -0.1425 1.2093 -0.6943 + 1586TIP3 H223628 4.274 6.499 0.098 -0.2964 0.1793 0.0658 + 1587TIP3 OH223629 5.326 4.842 9.350 0.0139 -0.0040 -0.6029 + 1587TIP3 H123630 5.393 4.794 9.302 -0.6417 -1.1174 -0.4454 + 1587TIP3 H223631 5.369 4.866 9.433 0.1606 -0.9208 -0.3963 + 1588TIP3 OH223632 3.197 4.001 0.523 0.8807 -0.6175 0.3226 + 1588TIP3 H123633 3.168 4.092 0.522 0.9502 -0.5929 -0.6429 + 1588TIP3 H223634 3.117 3.950 0.534 0.8556 -0.4455 0.9966 + 1589TIP3 OH223635 4.577 1.889 2.452 -0.2468 -0.0161 0.5431 + 1589TIP3 H123636 4.518 1.925 2.518 -1.9194 -1.9727 0.1915 + 1589TIP3 H223637 4.563 1.795 2.455 1.3372 -0.3617 -1.0316 + 1590TIP3 OH223638 1.609 3.934 1.567 -0.8563 0.2166 -0.0640 + 1590TIP3 H123639 1.660 3.982 1.633 2.0641 1.0854 -2.7229 + 1590TIP3 H223640 1.635 3.843 1.578 -3.1208 -0.3123 2.1270 + 1591TIP3 OH223641 4.575 4.575 7.796 0.6505 0.4947 0.7065 + 1591TIP3 H123642 4.512 4.561 7.725 -0.3304 -0.5064 1.7306 + 1591TIP3 H223643 4.590 4.669 7.796 0.7382 0.5031 -0.8725 + 1592TIP3 OH223644 1.641 3.534 1.349 -0.4187 0.2287 -0.6194 + 1592TIP3 H123645 1.569 3.482 1.383 -0.4584 0.4103 -0.4257 + 1592TIP3 H223646 1.704 3.538 1.421 0.9849 -2.1151 -1.6149 + 1593TIP3 OH223647 2.544 1.264 8.039 0.6236 0.2005 -0.0982 + 1593TIP3 H123648 2.527 1.268 7.945 1.4771 0.1440 -0.2564 + 1593TIP3 H223649 2.607 1.334 8.055 0.1935 0.4569 0.5015 + 1594TIP3 OH223650 3.519 3.811 8.942 -0.2147 -0.5954 -0.2529 + 1594TIP3 H123651 3.447 3.750 8.958 1.4554 -3.3119 -2.1710 + 1594TIP3 H223652 3.571 3.809 9.022 -1.0271 -0.3880 0.2929 + 1595TIP3 OH223653 2.078 5.134 9.010 -0.5684 0.1672 -0.0555 + 1595TIP3 H123654 2.026 5.093 9.079 0.4475 0.9975 1.2542 + 1595TIP3 H223655 2.034 5.109 8.928 -0.1101 -3.3640 0.6317 + 1596TIP3 OH223656 5.207 5.400 8.880 0.3498 -0.1589 0.1218 + 1596TIP3 H123657 5.114 5.389 8.899 0.1831 1.2174 0.2407 + 1596TIP3 H223658 5.222 5.494 8.889 1.8286 -0.3922 0.4442 + 1597TIP3 OH223659 4.496 4.275 2.148 0.3766 -0.2903 -0.9925 + 1597TIP3 H123660 4.460 4.256 2.235 -0.2694 -1.5470 -1.5130 + 1597TIP3 H223661 4.439 4.344 2.113 1.2156 0.9094 -0.0648 + 1598TIP3 OH223662 1.885 5.241 1.930 -0.1273 -0.0896 -0.2040 + 1598TIP3 H123663 1.869 5.305 2.000 -2.4729 -0.1874 -0.5682 + 1598TIP3 H223664 1.900 5.159 1.976 -0.6085 0.0579 0.2339 + 1599TIP3 OH223665 4.161 3.330 9.530 0.3453 0.3199 0.3496 + 1599TIP3 H123666 4.137 3.252 9.580 1.9007 -1.9906 -2.1759 + 1599TIP3 H223667 4.242 3.360 9.570 -0.6387 1.1322 1.7864 + 1600TIP3 OH223668 4.548 5.826 8.281 -0.2319 0.9195 0.4855 + 1600TIP3 H123669 4.458 5.825 8.312 -0.6034 -1.5069 -0.4546 + 1600TIP3 H223670 4.601 5.843 8.359 -1.3852 -0.3132 1.5828 + 1601TIP3 OH223671 2.612 5.192 1.845 -0.2777 -0.0321 0.0131 + 1601TIP3 H123672 2.702 5.188 1.812 0.1555 -0.8442 1.2328 + 1601TIP3 H223673 2.595 5.104 1.879 -1.3183 0.2811 0.3402 + 1602TIP3 OH223674 0.979 0.423 7.053 -0.4228 0.2638 -1.0869 + 1602TIP3 H123675 0.901 0.373 7.076 -0.3044 1.1161 1.4241 + 1602TIP3 H223676 1.039 0.357 7.018 -0.4185 -1.4046 1.7273 + 1603TIP3 OH223677 6.505 0.033 0.496 -1.0963 0.5916 0.0500 + 1603TIP3 H123678 6.481 0.044 0.404 -1.8019 4.0120 0.5093 + 1603TIP3 H223679 6.601 0.028 0.496 -1.1259 -0.5187 -0.8780 + 1604TIP3 OH223680 2.558 3.984 1.604 -0.1244 -0.1275 0.0231 + 1604TIP3 H123681 2.466 3.963 1.588 0.2439 -0.9872 -1.1007 + 1604TIP3 H223682 2.557 4.041 1.681 -1.4025 -2.1255 1.5702 + 1605TIP3 OH223683 3.243 3.985 2.627 0.1378 0.2974 -0.4794 + 1605TIP3 H123684 3.216 3.912 2.570 -0.8825 -0.9819 1.5408 + 1605TIP3 H223685 3.318 3.950 2.675 0.5828 1.1411 -0.5486 + 1606TIP3 OH223686 6.077 6.140 0.943 -0.3640 0.6848 0.3687 + 1606TIP3 H123687 6.088 6.147 1.038 0.8221 -0.7288 0.3720 + 1606TIP3 H223688 6.157 6.177 0.907 0.2183 -0.8213 0.0305 + 1607TIP3 OH223689 4.894 2.927 9.183 -0.2277 0.0831 -0.6952 + 1607TIP3 H123690 4.887 2.831 9.181 0.5524 -0.0872 1.5261 + 1607TIP3 H223691 4.974 2.946 9.134 0.8854 -0.6345 0.7732 + 1608TIP3 OH223692 1.213 0.349 2.111 -0.2570 0.1566 0.0801 + 1608TIP3 H123693 1.210 0.386 2.199 0.6194 -1.8749 1.0235 + 1608TIP3 H223694 1.225 0.425 2.054 -0.3795 1.4794 1.7306 + 1609TIP3 OH223695 2.279 1.089 1.978 -0.3239 -0.2563 0.1236 + 1609TIP3 H123696 2.219 1.075 2.052 0.4543 0.1279 0.8452 + 1609TIP3 H223697 2.295 1.001 1.944 -1.5775 -0.3371 -0.3261 + 1610TIP3 OH223698 1.419 5.831 9.668 -0.1620 0.4923 -0.0266 + 1610TIP3 H123699 1.399 5.826 9.575 0.8130 0.4021 -0.2446 + 1610TIP3 H223700 1.460 5.916 9.680 1.4744 -0.2483 -0.0644 + 1611TIP3 OH223701 4.380 3.860 8.633 0.0478 -0.5233 -0.9357 + 1611TIP3 H123702 4.356 3.950 8.652 1.7275 -0.3549 0.6634 + 1611TIP3 H223703 4.299 3.819 8.603 -1.1138 1.1103 -0.1650 + 1612TIP3 OH223704 1.508 0.723 6.601 0.3242 -0.0071 -0.1743 + 1612TIP3 H123705 1.417 0.726 6.632 0.6022 0.5815 0.6409 + 1612TIP3 H223706 1.546 0.805 6.632 2.4335 -2.1358 3.6899 + 1613TIP3 OH223707 5.328 3.192 2.689 0.0065 -0.2100 -0.1750 + 1613TIP3 H123708 5.236 3.210 2.674 -0.1177 -0.0690 0.6662 + 1613TIP3 H223709 5.355 3.258 2.753 0.1471 -1.5309 1.1924 + 1614TIP3 OH223710 0.752 1.133 1.635 -0.0401 -0.1600 -0.0142 + 1614TIP3 H123711 0.736 1.195 1.564 -1.5432 -0.3284 0.1288 + 1614TIP3 H223712 0.709 1.174 1.711 -0.9317 -1.2828 0.1144 + 1615TIP3 OH223713 2.484 0.929 2.338 -0.1518 0.1485 0.0972 + 1615TIP3 H123714 2.455 0.886 2.418 2.8003 -2.5249 -0.1016 + 1615TIP3 H223715 2.430 0.890 2.269 -0.0862 -0.4093 0.3588 + 1616TIP3 OH223716 0.867 5.945 7.683 0.4253 -0.2127 -0.1341 + 1616TIP3 H123717 0.780 5.983 7.672 0.0053 -0.4233 1.9767 + 1616TIP3 H223718 0.893 5.972 7.771 1.8778 -1.3609 -0.1803 + 1617TIP3 OH223719 3.269 5.452 7.540 -0.6591 -0.0296 0.0041 + 1617TIP3 H123720 3.359 5.426 7.560 -0.2124 0.9728 -0.6142 + 1617TIP3 H223721 3.255 5.530 7.592 -0.9433 0.1904 -0.4007 + 1618TIP3 OH223722 4.055 3.556 1.328 0.5011 0.2086 -0.0894 + 1618TIP3 H123723 4.061 3.533 1.421 0.9534 -0.3744 -0.2570 + 1618TIP3 H223724 4.114 3.495 1.285 0.4264 0.5970 -0.7443 + 1619TIP3 OH223725 5.223 1.259 0.437 -0.4189 0.5619 0.2105 + 1619TIP3 H123726 5.256 1.213 0.360 1.9877 1.5919 0.5264 + 1619TIP3 H223727 5.185 1.340 0.403 -2.2214 -0.3763 -0.1102 + 1620TIP3 OH223728 5.578 0.343 1.279 0.2683 0.1153 -0.4451 + 1620TIP3 H123729 5.510 0.279 1.259 -1.5579 2.0986 -1.0268 + 1620TIP3 H223730 5.655 0.312 1.231 -0.5607 -1.5878 -0.7403 + 1621TIP3 OH223731 0.848 2.408 9.101 0.2081 -0.1044 -0.4180 + 1621TIP3 H123732 0.930 2.441 9.064 -0.1729 0.4724 -0.7691 + 1621TIP3 H223733 0.834 2.324 9.058 0.0695 0.2935 -1.1648 + 1622TIP3 OH223734 1.950 6.706 9.926 0.8211 0.2978 0.1412 + 1622TIP3 H123735 2.004 6.664 9.859 -0.3218 -2.7118 0.9128 + 1622TIP3 H223736 1.873 6.738 9.878 0.2780 -1.3288 -0.1412 + 1623TIP3 OH223737 1.869 5.800 7.633 -0.1848 -0.2482 -0.0487 + 1623TIP3 H123738 1.828 5.788 7.548 -1.0731 0.7563 0.2242 + 1623TIP3 H223739 1.939 5.734 7.636 0.0963 -0.0493 -1.6841 + 1624TIP3 OH223740 6.003 1.764 0.939 -0.1873 -0.9429 0.0899 + 1624TIP3 H123741 6.028 1.790 0.850 -1.9615 -1.8763 -0.7212 + 1624TIP3 H223742 5.995 1.846 0.987 1.6006 -0.4643 -0.3486 + 1625TIP3 OH223743 5.254 5.854 8.626 -0.3050 -0.0429 0.0450 + 1625TIP3 H123744 5.240 5.759 8.628 -1.0860 0.0689 0.8050 + 1625TIP3 H223745 5.331 5.866 8.572 -0.1935 -1.1180 -0.0600 + 1626TIP3 OH223746 2.173 4.289 8.909 0.1157 -0.4388 -0.5912 + 1626TIP3 H123747 2.129 4.207 8.887 0.4789 -0.9070 0.3950 + 1626TIP3 H223748 2.243 4.264 8.969 -1.3118 0.8718 1.7431 + 1627TIP3 OH223749 1.885 2.164 8.392 -0.5074 -0.7728 0.0157 + 1627TIP3 H123750 1.978 2.148 8.378 -0.8296 -0.5702 -2.7551 + 1627TIP3 H223751 1.853 2.085 8.436 1.1082 -0.3847 2.0791 + 1628TIP3 OH223752 3.476 4.135 9.585 0.4367 -0.2337 -0.4198 + 1628TIP3 H123753 3.475 4.228 9.605 1.3318 -0.6142 1.5755 + 1628TIP3 H223754 3.390 4.103 9.613 0.6140 -0.2388 0.1219 + 1629TIP3 OH223755 4.653 3.719 0.763 -0.2563 0.2623 0.8230 + 1629TIP3 H123756 4.567 3.681 0.745 -0.7114 1.3768 0.5490 + 1629TIP3 H223757 4.638 3.776 0.838 0.1896 0.6750 0.6029 + 1630TIP3 OH223758 1.083 3.378 7.579 -0.0649 -0.3582 -0.6163 + 1630TIP3 H123759 1.040 3.373 7.664 -0.9081 1.1783 -0.8971 + 1630TIP3 H223760 1.041 3.310 7.526 1.7450 -2.5931 0.6472 + 1631TIP3 OH223761 2.780 0.922 7.555 0.2660 0.1983 -0.4133 + 1631TIP3 H123762 2.872 0.895 7.547 0.9438 1.4528 2.0846 + 1631TIP3 H223763 2.769 0.990 7.488 2.9482 4.0854 2.6116 + 1632TIP3 OH223764 3.317 2.237 2.951 0.1240 0.4353 -0.4048 + 1632TIP3 H123765 3.281 2.203 3.033 -0.9616 -0.8359 -1.3703 + 1632TIP3 H223766 3.408 2.259 2.973 0.0364 -0.4564 0.9824 + 1633TIP3 OH223767 4.020 2.579 9.168 -0.2098 0.1840 -0.3595 + 1633TIP3 H123768 4.116 2.581 9.171 -0.2093 0.6761 2.7217 + 1633TIP3 H223769 3.997 2.642 9.100 1.6313 -0.1020 -1.3081 + 1634TIP3 OH223770 2.967 4.173 0.829 0.5485 0.4131 0.3798 + 1634TIP3 H123771 2.895 4.208 0.883 -0.6235 -0.3545 -0.6377 + 1634TIP3 H223772 3.046 4.214 0.865 -0.3613 1.0623 1.7119 + 1635TIP3 OH223773 0.375 4.183 7.589 -0.5431 -0.4182 0.7526 + 1635TIP3 H123774 0.377 4.252 7.522 -0.1444 -0.4460 0.7327 + 1635TIP3 H223775 0.466 4.154 7.596 -1.0254 -2.5944 -0.9567 + 1636TIP3 OH223776 6.177 5.308 1.908 -0.0356 -0.2363 0.0654 + 1636TIP3 H123777 6.263 5.274 1.933 -0.1449 -0.2061 0.5035 + 1636TIP3 H223778 6.118 5.234 1.917 -0.3787 0.1733 1.6007 + 1637TIP3 OH223779 6.550 5.002 9.248 0.1435 -0.4382 0.2748 + 1637TIP3 H123780 6.534 5.096 9.254 -1.5127 -0.6017 -0.9378 + 1637TIP3 H223781 6.468 4.965 9.215 0.0769 -2.5707 2.5324 + 1638TIP3 OH223782 5.649 1.147 7.238 -0.1626 1.0304 0.3921 + 1638TIP3 H123783 5.578 1.210 7.249 -2.4149 -1.2192 -0.2945 + 1638TIP3 H223784 5.654 1.131 7.144 1.5114 1.3485 0.3879 + 1639TIP3 OH223785 5.598 0.468 9.483 -0.6630 0.0365 -0.7510 + 1639TIP3 H123786 5.693 0.475 9.477 -0.6520 -0.9434 -2.1227 + 1639TIP3 H223787 5.576 0.509 9.567 0.7318 2.2638 -1.4038 + 1640TIP3 OH223788 4.735 4.157 8.771 0.5259 -0.3142 0.4754 + 1640TIP3 H123789 4.772 4.163 8.859 -1.0357 -0.8487 1.1970 + 1640TIP3 H223790 4.724 4.063 8.756 -0.4986 -0.1684 0.2744 + 1641TIP3 OH223791 0.512 6.019 1.077 -0.2420 0.1964 0.2145 + 1641TIP3 H123792 0.579 5.990 1.015 -0.7957 -0.6381 -0.0111 + 1641TIP3 H223793 0.538 5.980 1.161 -0.5786 -0.3518 0.0703 + 1642TIP3 OH223794 6.354 3.176 0.464 0.1894 0.1936 -0.5799 + 1642TIP3 H123795 6.411 3.175 0.541 -2.5739 -2.4816 1.6670 + 1642TIP3 H223796 6.313 3.263 0.466 -1.3912 -0.4828 2.3977 + 1643TIP3 OH223797 0.751 4.851 1.866 -0.0292 -0.3821 0.2468 + 1643TIP3 H123798 0.726 4.935 1.904 -0.6239 -0.2982 -0.3211 + 1643TIP3 H223799 0.692 4.788 1.906 -0.8584 -0.2512 -0.7328 + 1644TIP3 OH223800 0.882 6.372 9.957 0.6325 0.1333 0.8136 + 1644TIP3 H123801 0.839 6.287 9.955 -0.0446 0.4582 1.3097 + 1644TIP3 H223802 0.972 6.354 9.932 0.9786 -1.0066 2.7491 + 1645TIP3 OH223803 5.178 0.054 7.420 0.1545 -0.2632 0.4003 + 1645TIP3 H123804 5.135 0.024 7.339 2.9810 -0.1546 -1.2785 + 1645TIP3 H223805 5.113 0.111 7.461 -1.0040 0.7135 -2.4768 + 1646TIP3 OH223806 3.165 6.529 8.163 -0.0484 0.6816 0.5215 + 1646TIP3 H123807 3.105 6.568 8.226 -1.3378 0.6136 -0.6191 + 1646TIP3 H223808 3.129 6.553 8.077 1.9595 1.2432 -0.2127 + 1647TIP3 OH223809 0.987 4.756 2.132 0.4103 -0.5956 0.1155 + 1647TIP3 H123810 0.897 4.757 2.163 0.6966 -0.6488 0.9868 + 1647TIP3 H223811 1.002 4.666 2.105 -0.1802 -0.3053 -1.2353 + 1648TIP3 OH223812 5.930 1.790 7.767 0.8131 -0.2962 0.0643 + 1648TIP3 H123813 6.015 1.804 7.725 -1.2356 1.5845 -4.0064 + 1648TIP3 H223814 5.885 1.874 7.759 -1.4562 -1.1747 2.2313 + 1649TIP3 OH223815 1.413 6.633 0.836 0.1749 0.2459 -0.2610 + 1649TIP3 H123816 1.402 6.717 0.791 -0.8556 1.4918 2.1689 + 1649TIP3 H223817 1.477 6.649 0.905 0.3998 -1.1341 -0.1028 + 1650TIP3 OH223818 0.673 1.441 2.524 -0.5857 0.3479 0.2269 + 1650TIP3 H123819 0.583 1.461 2.552 -0.5840 0.5018 0.1166 + 1650TIP3 H223820 0.674 1.459 2.430 -0.0883 1.5773 0.4510 + 1651TIP3 OH223821 6.311 3.754 8.716 0.0687 -0.4125 -0.0035 + 1651TIP3 H123822 6.249 3.788 8.652 2.2010 -1.0503 -2.5853 + 1651TIP3 H223823 6.263 3.685 8.762 -1.0418 -1.1949 -2.2045 + 1652TIP3 OH223824 0.085 6.350 7.822 -0.1620 0.3122 -0.2935 + 1652TIP3 H123825 0.027 6.322 7.751 0.2579 1.9491 -1.3430 + 1652TIP3 H223826 0.153 6.282 7.825 -1.3027 -0.8678 -0.0143 + 1653TIP3 OH223827 2.094 4.197 1.863 0.5711 -0.1854 -0.6213 + 1653TIP3 H123828 2.114 4.284 1.898 -2.6833 0.4177 -0.0083 + 1653TIP3 H223829 2.098 4.139 1.939 1.9136 -0.4824 -0.8860 + 1654TIP3 OH223830 4.702 5.114 1.146 0.2171 0.3404 -0.0543 + 1654TIP3 H123831 4.766 5.098 1.077 0.9151 0.9822 0.4221 + 1654TIP3 H223832 4.752 5.104 1.228 -1.1311 -2.9777 0.5147 + 1655TIP3 OH223833 0.070 0.879 1.382 -0.2895 -0.4482 -0.2747 + 1655TIP3 H123834 0.145 0.905 1.328 -0.4551 -1.0624 -0.8062 + 1655TIP3 H223835 0.040 0.797 1.343 -0.8651 -0.5166 0.3093 + 1656TIP3 OH223836 3.293 2.573 0.285 0.2153 -0.0975 -0.4363 + 1656TIP3 H123837 3.204 2.604 0.269 -0.0491 -0.8573 -0.5163 + 1656TIP3 H223838 3.301 2.570 0.380 0.4196 0.6831 -0.4248 + 1657TIP3 OH223839 0.276 5.798 1.600 0.6542 -0.3578 -0.4177 + 1657TIP3 H123840 0.247 5.720 1.648 1.9098 -1.0533 -0.7476 + 1657TIP3 H223841 0.195 5.837 1.566 -0.0594 -1.0557 0.4317 + 1658TIP3 OH223842 2.276 1.019 7.213 0.2282 0.1808 0.3799 + 1658TIP3 H123843 2.194 0.971 7.214 -0.2473 0.9636 0.2298 + 1658TIP3 H223844 2.296 1.031 7.120 2.2680 -2.8529 0.2954 + 1659TIP3 OH223845 0.679 1.632 0.875 -0.0840 -0.2744 -0.2934 + 1659TIP3 H123846 0.730 1.650 0.954 -1.2789 1.0771 0.2008 + 1659TIP3 H223847 0.744 1.600 0.812 1.0101 -0.6981 0.9878 + 1660TIP3 OH223848 2.435 0.910 0.142 0.4846 0.9042 -0.0565 + 1660TIP3 H123849 2.509 0.965 0.118 -0.6016 2.6635 0.4909 + 1660TIP3 H223850 2.390 0.892 0.059 0.4409 1.4567 -0.1535 + 1661TIP3 OH223851 5.356 2.804 0.001 -0.1306 0.0495 0.0708 + 1661TIP3 H123852 5.285 2.852 0.044 -1.0338 -1.6186 0.5437 + 1661TIP3 H223853 5.329 2.712 0.005 1.6318 -0.5490 -0.5686 + 1662TIP3 OH223854 6.207 0.721 0.006 0.3452 -0.8232 -0.4316 + 1662TIP3 H123855 6.171 0.771 0.080 0.7172 -1.2776 0.0736 + 1662TIP3 H223856 6.261 0.784 -0.041 0.8418 -0.7407 0.2207 + 1663TIP3 OH223857 4.591 1.790 1.054 0.2933 -0.0046 0.4181 + 1663TIP3 H123858 4.663 1.830 1.103 -0.2087 -0.3457 1.4656 + 1663TIP3 H223859 4.631 1.715 1.009 0.3883 -0.8866 1.9209 + 1664TIP3 OH223860 3.007 6.043 8.229 0.0250 -0.1960 0.0925 + 1664TIP3 H123861 2.939 5.983 8.198 1.2167 -1.2138 -0.6286 + 1664TIP3 H223862 2.978 6.129 8.199 -0.8659 -0.6407 -0.3529 + 1665TIP3 OH223863 2.499 4.591 9.740 0.4086 0.4880 0.3819 + 1665TIP3 H123864 2.568 4.657 9.745 1.1296 0.0292 -2.0226 + 1665TIP3 H223865 2.545 4.511 9.712 -0.7956 -0.3774 0.8285 + 1666TIP3 OH223866 3.536 5.254 0.788 -0.1556 -0.7184 0.3651 + 1666TIP3 H123867 3.458 5.308 0.779 0.9559 0.6067 -2.8615 + 1666TIP3 H223868 3.573 5.279 0.873 -0.3338 2.8103 -0.4696 + 1667TIP3 OH223869 5.024 2.715 0.015 0.0498 0.6878 0.3201 + 1667TIP3 H123870 5.043 2.770 0.091 -0.7806 -0.3012 1.2710 + 1667TIP3 H223871 4.932 2.690 0.026 -0.1906 0.7933 -1.1930 + 1668TIP3 OH223872 2.715 4.257 8.402 0.0635 0.6811 0.2138 + 1668TIP3 H123873 2.688 4.336 8.450 1.7709 0.3369 1.8403 + 1668TIP3 H223874 2.702 4.186 8.464 1.4414 0.0834 -0.1559 + 1669TIP3 OH223875 0.955 0.304 0.121 0.6396 -0.0061 0.4576 + 1669TIP3 H123876 0.942 0.267 0.208 -0.0540 -0.3631 0.2136 + 1669TIP3 H223877 0.866 0.320 0.089 0.9047 1.0093 0.1894 + 1670TIP3 OH223878 1.899 0.303 1.757 -0.4173 0.5623 0.2512 + 1670TIP3 H123879 1.981 0.320 1.802 0.0040 -1.6581 0.3949 + 1670TIP3 H223880 1.847 0.251 1.819 -1.4675 0.9214 -0.2908 + 1671TIP3 OH223881 2.381 5.339 6.595 0.3333 -0.4006 -0.1926 + 1671TIP3 H123882 2.324 5.387 6.655 1.3984 1.0198 -0.2549 + 1671TIP3 H223883 2.335 5.256 6.579 -2.5551 1.3166 -1.5863 + 1672TIP3 OH223884 2.474 4.377 7.340 0.3764 0.3406 0.8086 + 1672TIP3 H123885 2.567 4.358 7.352 0.1887 0.7848 3.6087 + 1672TIP3 H223886 2.435 4.292 7.322 1.2844 0.1606 -0.5008 + 1673TIP3 OH223887 4.524 5.991 8.052 -0.6595 -0.4456 -0.0477 + 1673TIP3 H123888 4.526 5.914 8.109 0.8819 -0.4576 -0.0776 + 1673TIP3 H223889 4.574 5.965 7.974 -0.5884 0.3962 -0.2979 + 1674TIP3 OH223890 6.304 2.319 0.457 0.1813 -0.4465 -0.0621 + 1674TIP3 H123891 6.241 2.388 0.476 2.3519 1.8510 -0.6885 + 1674TIP3 H223892 6.263 2.268 0.387 -0.8524 1.1987 -0.7136 + 1675TIP3 OH223893 0.059 3.265 8.831 -0.3645 -0.7683 -0.7175 + 1675TIP3 H123894 0.058 3.241 8.739 -1.2006 -0.2748 -0.8570 + 1675TIP3 H223895 0.023 3.189 8.877 -1.1774 -0.5340 -0.9483 + 1676TIP3 OH223896 2.674 3.709 2.358 0.4283 0.1347 -0.1018 + 1676TIP3 H123897 2.751 3.666 2.395 -0.4075 -0.7735 0.6226 + 1676TIP3 H223898 2.627 3.743 2.434 -0.0567 0.3833 -0.5129 + 1677TIP3 OH223899 0.985 2.624 2.612 -0.2796 0.5611 0.0692 + 1677TIP3 H123900 1.043 2.611 2.687 -0.2998 -0.6728 -0.1084 + 1677TIP3 H223901 0.905 2.661 2.650 -0.8333 -1.3534 0.9088 + 1678TIP3 OH223902 2.298 0.451 1.943 0.2889 0.5849 -0.1185 + 1678TIP3 H123903 2.311 0.433 1.850 1.9029 -0.7365 0.3306 + 1678TIP3 H223904 2.359 0.393 1.988 0.9558 2.5791 1.7142 + 1679TIP3 OH223905 3.997 6.466 9.643 0.0222 -0.3397 -0.1279 + 1679TIP3 H123906 3.938 6.541 9.643 0.1233 -0.2593 -0.5548 + 1679TIP3 H223907 3.979 6.422 9.726 -0.7832 -0.4338 -0.3413 + 1680TIP3 OH223908 3.747 6.499 9.405 0.0453 0.3014 -0.0592 + 1680TIP3 H123909 3.842 6.495 9.413 0.0813 0.4943 -0.3811 + 1680TIP3 H223910 3.730 6.501 9.311 -0.1994 1.7312 -0.0149 + 1681TIP3 OH223911 4.284 3.215 9.905 0.2274 -0.3935 -0.0096 + 1681TIP3 H123912 4.345 3.224 9.978 1.0081 4.3226 -0.9445 + 1681TIP3 H223913 4.199 3.242 9.942 0.0935 -0.4624 -0.2664 + 1682TIP3 OH223914 4.347 4.434 3.042 0.4472 0.2269 -0.3374 + 1682TIP3 H123915 4.334 4.483 3.123 -0.7838 -0.8381 0.1357 + 1682TIP3 H223916 4.281 4.469 2.982 0.5194 0.1375 -0.4689 + 1683TIP3 OH223917 1.134 5.080 8.357 -0.3475 -0.7785 0.0601 + 1683TIP3 H123918 1.211 5.060 8.408 0.0902 1.4274 0.3760 + 1683TIP3 H223919 1.149 5.169 8.324 -2.1358 -0.8112 -1.0084 + 1684TIP3 OH223920 1.738 2.298 0.589 -0.2206 0.1664 -0.0237 + 1684TIP3 H123921 1.695 2.383 0.593 0.7063 0.6513 0.0513 + 1684TIP3 H223922 1.721 2.258 0.674 -2.5268 -0.6985 -0.8244 + 1685TIP3 OH223923 2.380 0.408 7.926 0.1774 -0.2397 -0.2173 + 1685TIP3 H123924 2.288 0.384 7.924 -0.6263 2.2630 1.4336 + 1685TIP3 H223925 2.387 0.482 7.865 0.4093 1.3802 1.6659 + 1686TIP3 OH223926 1.467 0.873 1.911 0.0383 -0.2793 0.6041 + 1686TIP3 H123927 1.522 0.795 1.908 -0.3683 -0.5694 -2.4374 + 1686TIP3 H223928 1.417 0.863 1.992 1.3596 -2.1802 1.2703 + 1687TIP3 OH223929 4.129 2.482 9.799 0.1174 -0.2436 0.3536 + 1687TIP3 H123930 4.098 2.466 9.888 1.3045 -0.7977 0.6860 + 1687TIP3 H223931 4.215 2.523 9.810 0.0622 0.1263 -0.5349 + 1688TIP3 OH223932 4.839 5.430 0.913 0.5117 -0.2871 -0.1728 + 1688TIP3 H123933 4.892 5.417 0.992 -0.9301 -0.3987 0.8070 + 1688TIP3 H223934 4.825 5.342 0.879 -1.9767 -0.6870 1.5981 + 1689TIP3 OH223935 2.415 0.230 2.065 -0.0870 0.2603 -0.0057 + 1689TIP3 H123936 2.405 0.251 2.158 -0.2733 -2.9018 0.8142 + 1689TIP3 H223937 2.507 0.206 2.055 -0.3019 -0.4672 -0.3494 + 1690TIP3 OH223938 0.159 0.333 0.343 -0.2445 -0.4752 0.5537 + 1690TIP3 H123939 0.183 0.357 0.254 1.5872 -1.3211 0.7639 + 1690TIP3 H223940 0.242 0.330 0.390 -1.0876 -0.8280 2.1052 + 1691TIP3 OH223941 2.134 5.833 7.283 0.8365 -0.0220 -0.6198 + 1691TIP3 H123942 2.202 5.865 7.223 0.6803 1.4924 -0.0288 + 1691TIP3 H223943 2.055 5.830 7.229 1.4331 -2.5670 -1.5384 + 1692TIP3 OH223944 4.668 5.987 9.695 -0.4804 -0.1037 0.0090 + 1692TIP3 H123945 4.596 5.978 9.632 0.4579 1.5859 -1.4043 + 1692TIP3 H223946 4.687 5.898 9.723 -0.7967 -0.9698 -2.3223 + 1693TIP3 OH223947 0.084 6.178 10.005 0.2213 0.3006 0.5037 + 1693TIP3 H123948 0.032 6.152 9.928 0.1452 0.7714 0.3935 + 1693TIP3 H223949 0.149 6.240 9.970 0.1029 0.6174 0.8378 + 1694TIP3 OH223950 5.616 5.950 8.740 -0.9334 -0.1012 -0.8327 + 1694TIP3 H123951 5.599 5.918 8.829 -1.4309 -1.0545 -1.2484 + 1694TIP3 H223952 5.602 6.044 8.745 0.3952 0.0622 0.4078 + 1695TIP3 OH223953 6.040 6.428 1.454 -0.4466 -0.3930 0.0698 + 1695TIP3 H123954 6.079 6.446 1.539 -0.2449 -1.0838 0.1302 + 1695TIP3 H223955 5.945 6.433 1.469 -0.4427 -1.6060 0.6010 + 1696TIP3 OH223956 2.496 4.714 8.993 -0.2254 -0.4538 -0.0034 + 1696TIP3 H123957 2.506 4.762 8.911 0.6073 -0.0023 0.3547 + 1696TIP3 H223958 2.401 4.705 9.004 -0.3672 0.2347 -0.5845 + 1697TIP3 OH223959 6.151 0.301 9.244 0.5948 0.1804 -0.1783 + 1697TIP3 H123960 6.110 0.219 9.271 2.7182 -0.6336 0.7934 + 1697TIP3 H223961 6.132 0.308 9.150 -1.1019 -0.4818 0.0799 + 1698TIP3 OH223962 1.907 1.393 1.629 -0.5005 -0.7962 0.0576 + 1698TIP3 H123963 1.907 1.451 1.705 -1.2802 -1.0852 0.2892 + 1698TIP3 H223964 1.997 1.397 1.595 -0.4434 0.2057 0.3175 + 1699TIP3 OH223965 5.631 3.095 0.195 -0.0207 -0.0470 0.1965 + 1699TIP3 H123966 5.710 3.145 0.215 0.3514 -0.5001 -0.1144 + 1699TIP3 H223967 5.607 3.122 0.107 -0.4958 0.4508 0.4762 + 1700TIP3 OH223968 3.865 6.304 8.224 0.2793 0.1173 -0.4464 + 1700TIP3 H123969 3.848 6.388 8.181 1.1160 0.5587 0.0572 + 1700TIP3 H223970 3.808 6.304 8.301 0.4712 0.3395 -0.3043 + 1701TIP3 OH223971 5.065 2.609 7.510 0.2722 -0.5834 0.4407 + 1701TIP3 H123972 4.981 2.639 7.546 0.3223 -1.1211 1.0351 + 1701TIP3 H223973 5.127 2.623 7.582 0.5729 -0.7410 0.2077 + 1702TIP3 OH223974 3.664 4.206 9.355 -0.2190 0.1103 -0.7086 + 1702TIP3 H123975 3.575 4.171 9.353 -0.3838 0.4890 -0.1861 + 1702TIP3 H223976 3.709 4.161 9.283 -0.7235 -0.3649 -0.7360 + 1703TIP3 OH223977 2.314 1.319 7.231 0.3160 -0.2017 -0.3151 + 1703TIP3 H123978 2.357 1.234 7.246 -0.0584 -0.6183 -1.5263 + 1703TIP3 H223979 2.375 1.367 7.175 -0.9073 -0.9431 -2.3744 + 1704TIP3 OH223980 3.397 5.028 9.874 0.2878 -0.6143 0.1881 + 1704TIP3 H123981 3.429 4.964 9.938 0.0599 -1.2534 -0.3154 + 1704TIP3 H223982 3.313 5.057 9.908 0.7580 0.0285 0.8238 + 1705TIP3 OH223983 5.531 4.111 8.530 -0.2657 0.0868 -0.5138 + 1705TIP3 H123984 5.549 4.092 8.438 1.7362 0.8924 -0.3398 + 1705TIP3 H223985 5.576 4.042 8.578 0.6421 0.9657 -0.0880 + 1706TIP3 OH223986 5.927 4.700 1.056 0.8409 -0.7829 0.1996 + 1706TIP3 H123987 5.862 4.633 1.034 0.6122 -1.1138 1.7764 + 1706TIP3 H223988 5.883 4.783 1.034 -0.4068 -0.9653 1.8184 + 1707TIP3 OH223989 0.803 5.382 8.255 0.5882 0.2679 0.1893 + 1707TIP3 H123990 0.768 5.293 8.256 2.3207 -0.5020 2.8733 + 1707TIP3 H223991 0.747 5.430 8.316 1.8654 -0.0241 1.6533 + 1708TIP3 OH223992 5.059 3.803 7.707 0.3399 0.2895 0.4109 + 1708TIP3 H123993 4.988 3.740 7.723 -0.7530 1.4381 0.2759 + 1708TIP3 H223994 5.090 3.781 7.619 -1.5825 1.3180 -0.5925 + 1709TIP3 OH223995 1.589 5.634 1.915 0.5695 -0.8520 0.1292 + 1709TIP3 H123996 1.615 5.641 2.007 1.4923 -0.5973 -0.1420 + 1709TIP3 H223997 1.526 5.704 1.903 0.3666 -0.9490 0.5963 + 1710TIP3 OH223998 3.503 4.807 0.850 -0.4258 -0.4436 -0.7746 + 1710TIP3 H123999 3.476 4.790 0.941 0.2033 -0.7695 -0.6395 + 1710TIP3 H224000 3.595 4.780 0.848 0.2082 1.5599 -0.9454 + 1711TIP3 OH224001 5.307 5.555 1.588 0.2588 -0.3693 0.4510 + 1711TIP3 H124002 5.229 5.567 1.642 0.0552 -0.4754 0.1811 + 1711TIP3 H224003 5.306 5.628 1.527 -0.8428 -1.5520 -1.0257 + 1712TIP3 OH224004 0.731 3.266 0.633 -0.3009 0.0168 0.1209 + 1712TIP3 H124005 0.793 3.271 0.706 -0.0632 -0.4740 -0.0439 + 1712TIP3 H224006 0.716 3.357 0.608 -0.8553 0.2399 1.1702 + 1713TIP3 OH224007 2.259 3.629 8.119 -0.3138 -0.3073 0.1853 + 1713TIP3 H124008 2.166 3.636 8.098 -1.0663 -1.0990 2.8683 + 1713TIP3 H224009 2.270 3.682 8.197 1.2001 -1.2906 0.6821 + 1714TIP3 OH224010 2.952 0.833 1.866 0.2249 -0.0393 -0.1897 + 1714TIP3 H124011 2.902 0.795 1.938 1.1100 -0.5903 0.1522 + 1714TIP3 H224012 2.885 0.856 1.801 -0.6000 0.6711 0.8751 + 1715TIP3 OH224013 3.260 6.641 0.059 -0.1492 0.2553 -0.2580 + 1715TIP3 H124014 3.281 6.686 0.141 -2.2090 0.1734 0.3782 + 1715TIP3 H224015 3.222 6.708 0.003 1.0353 0.2581 -1.0874 + 1716TIP3 OH224016 4.354 6.111 7.534 0.5237 0.4909 -0.7416 + 1716TIP3 H124017 4.431 6.085 7.483 0.2164 0.3257 -1.1212 + 1716TIP3 H224018 4.300 6.160 7.473 -0.2099 -0.3718 -0.8089 + 1717TIP3 OH224019 0.653 2.262 7.470 -0.0955 -0.4931 0.0771 + 1717TIP3 H124020 0.593 2.301 7.534 -1.6058 -0.8535 -1.0624 + 1717TIP3 H224021 0.671 2.333 7.409 0.0925 -0.5758 0.0372 + 1718TIP3 OH224022 0.559 5.458 1.481 -0.3698 -0.4277 -0.4897 + 1718TIP3 H124023 0.533 5.489 1.568 -0.1930 -0.0860 -0.5560 + 1718TIP3 H224024 0.517 5.519 1.420 0.0874 -0.2359 -0.6170 + 1719TIP3 OH224025 2.606 4.044 2.887 0.2951 -0.0327 0.0727 + 1719TIP3 H124026 2.656 3.964 2.908 0.4836 0.1465 0.3175 + 1719TIP3 H224027 2.529 4.040 2.943 0.3759 0.0275 0.1880 + 1720TIP3 OH224028 2.053 5.720 0.539 -0.8204 -0.1682 0.2892 + 1720TIP3 H124029 1.960 5.738 0.524 -0.6072 -0.7256 -1.9725 + 1720TIP3 H224030 2.095 5.806 0.535 -1.0876 -0.0449 0.0938 + 1721TIP3 OH224031 0.681 5.483 8.680 -0.7768 0.2196 -0.2174 + 1721TIP3 H124032 0.700 5.573 8.708 -0.7391 -0.0654 0.6920 + 1721TIP3 H224033 0.653 5.492 8.589 -1.4882 1.2371 0.0853 + 1722TIP3 OH224034 3.444 3.778 9.640 -0.1457 0.1796 0.0074 + 1722TIP3 H124035 3.395 3.757 9.720 -0.2575 1.1340 0.1980 + 1722TIP3 H224036 3.378 3.793 9.574 -0.0479 -1.0128 -0.3976 + 1723TIP3 OH224037 0.217 4.209 9.125 -0.0514 -0.6765 0.2869 + 1723TIP3 H124038 0.211 4.274 9.056 0.5559 -1.7437 -0.8213 + 1723TIP3 H224039 0.225 4.125 9.079 1.1623 -1.3576 1.6339 + 1724TIP3 OH224040 3.210 6.112 8.803 0.7037 -0.1719 -0.0256 + 1724TIP3 H124041 3.205 6.035 8.745 -0.8129 0.5924 -0.9629 + 1724TIP3 H224042 3.301 6.113 8.832 0.7279 -2.4251 0.1715 + 1725TIP3 OH224043 2.726 3.652 8.485 -0.0680 1.0459 0.4353 + 1725TIP3 H124044 2.809 3.676 8.526 0.4746 -0.9904 0.6305 + 1725TIP3 H224045 2.743 3.568 8.443 -2.1248 0.3995 0.7896 + 1726TIP3 OH224046 0.184 5.979 7.096 -0.3667 0.6195 0.0512 + 1726TIP3 H124047 0.230 6.038 7.036 0.9295 -1.9585 -1.6716 + 1726TIP3 H224048 0.245 5.967 7.169 1.6173 -2.2324 -1.8902 + 1727TIP3 OH224049 0.112 5.012 0.010 0.2386 0.1646 0.5453 + 1727TIP3 H124050 0.084 4.958 0.084 0.1012 0.6381 0.8429 + 1727TIP3 H224051 0.033 5.057 -0.018 -0.0718 -1.2153 -0.9321 + 1728TIP3 OH224052 3.386 5.329 6.583 0.1815 -0.4631 0.4030 + 1728TIP3 H124053 3.299 5.354 6.615 -1.2501 -0.2087 -3.2441 + 1728TIP3 H224054 3.379 5.236 6.564 0.1852 -0.1488 -1.2557 + 1729TIP3 OH224055 1.378 4.159 0.771 0.4879 0.1903 -0.1376 + 1729TIP3 H124056 1.344 4.247 0.787 -0.0138 -0.0750 0.2980 + 1729TIP3 H224057 1.341 4.106 0.842 0.3690 -0.4760 -0.6925 + 1730TIP3 OH224058 4.837 5.924 1.710 0.3715 0.3600 -0.1233 + 1730TIP3 H124059 4.864 6.014 1.727 -1.5002 1.4051 -2.2231 + 1730TIP3 H224060 4.743 5.923 1.726 0.1695 -0.9135 -1.2221 + 1731TIP3 OH224061 2.228 5.700 0.264 0.1217 -0.4602 -0.2622 + 1731TIP3 H124062 2.148 5.669 0.222 0.7728 -0.0733 -1.8377 + 1731TIP3 H224063 2.210 5.790 0.289 -0.3887 -0.8032 0.6391 + 1732TIP3 OH224064 1.902 5.883 0.279 -0.0540 0.4106 0.0791 + 1732TIP3 H124065 1.818 5.910 0.317 -0.2640 2.8460 -1.8136 + 1732TIP3 H224066 1.968 5.920 0.337 -0.3200 0.5587 0.2910 + 1733TIP3 OH224067 4.408 5.350 3.044 -0.3515 -0.4281 -0.2342 + 1733TIP3 H124068 4.390 5.272 3.097 1.6908 -0.8747 -0.1143 + 1733TIP3 H224069 4.337 5.410 3.066 -0.1755 -0.9936 2.2624 + 1734TIP3 OH224070 1.476 4.633 0.502 -0.3556 -0.7566 0.3601 + 1734TIP3 H124071 1.518 4.686 0.434 0.5959 -0.6509 1.0129 + 1734TIP3 H224072 1.514 4.663 0.584 -2.9630 0.5311 1.2116 + 1735TIP3 OH224073 3.681 0.625 1.582 -0.0541 0.5131 -0.0770 + 1735TIP3 H124074 3.733 0.589 1.510 -0.7998 0.3340 -0.5414 + 1735TIP3 H224075 3.669 0.552 1.642 -1.0729 0.1239 -0.7336 + 1736TIP3 OH224076 4.975 5.988 7.537 0.5226 -0.0141 -0.4158 + 1736TIP3 H124077 4.908 6.005 7.602 0.3265 2.0252 -1.0906 + 1736TIP3 H224078 4.937 6.018 7.454 0.9324 -2.1130 -1.4395 + 1737TIP3 OH224079 3.595 2.848 7.339 0.1835 0.2212 0.0319 + 1737TIP3 H124080 3.553 2.774 7.296 0.3834 0.1675 -0.0749 + 1737TIP3 H224081 3.611 2.911 7.268 0.2100 0.2749 0.0853 + 1738TIP3 OH224082 6.269 4.356 6.512 0.5376 0.5656 0.3373 + 1738TIP3 H124083 6.300 4.360 6.422 -0.8881 1.2251 -0.1573 + 1738TIP3 H224084 6.244 4.446 6.532 -2.4500 -0.1349 0.1476 + 1739TIP3 OH224085 5.373 3.407 7.662 0.0722 -0.3874 0.1116 + 1739TIP3 H124086 5.383 3.342 7.593 0.9055 0.9138 -1.0346 + 1739TIP3 H224087 5.426 3.482 7.634 1.8126 -0.4015 2.9413 + 1740TIP3 OH224088 6.007 1.883 8.390 0.9150 -0.5170 0.9728 + 1740TIP3 H124089 5.935 1.879 8.328 -0.4050 2.0817 2.1751 + 1740TIP3 H224090 6.064 1.810 8.366 -0.8154 -1.1346 -1.6125 + 1741TIP3 OH224091 1.559 3.590 9.346 0.3359 -0.3823 0.1244 + 1741TIP3 H124092 1.595 3.507 9.378 1.5432 0.2143 0.3925 + 1741TIP3 H224093 1.633 3.632 9.300 0.4359 1.5036 1.8661 + 1742TIP3 OH224094 4.224 5.366 1.043 -0.1125 0.2481 0.5349 + 1742TIP3 H124095 4.298 5.306 1.039 -1.2101 -1.1384 0.3976 + 1742TIP3 H224096 4.177 5.342 1.122 -0.3477 1.2344 0.7143 + 1743TIP3 OH224097 0.639 4.887 0.596 0.3068 -0.1966 -0.1312 + 1743TIP3 H124098 0.545 4.903 0.587 0.4057 -0.1723 -1.2393 + 1743TIP3 H224099 0.668 4.951 0.661 -0.2805 0.3930 -0.4431 + 1744TIP3 OH224100 4.632 1.163 2.375 0.5171 -0.1374 0.0698 + 1744TIP3 H124101 4.683 1.195 2.450 1.7432 -1.3629 -0.1924 + 1744TIP3 H224102 4.557 1.118 2.414 0.3800 0.4591 0.5100 + 1745TIP3 OH224103 1.833 5.855 1.652 0.1125 -0.1801 0.8482 + 1745TIP3 H124104 1.816 5.858 1.746 1.6127 1.6105 1.1269 + 1745TIP3 H224105 1.795 5.936 1.619 -3.0328 -2.1084 -0.6774 + 1746TIP3 OH224106 0.556 5.775 7.277 0.0616 0.4155 0.0402 + 1746TIP3 H124107 0.503 5.777 7.198 0.6659 0.0734 -0.3834 + 1746TIP3 H224108 0.527 5.851 7.328 -0.5144 0.4859 -0.3829 + 1747TIP3 OH224109 3.647 4.787 7.920 0.2379 0.2794 0.6179 + 1747TIP3 H124110 3.604 4.829 7.995 -1.1055 0.5761 -0.2887 + 1747TIP3 H224111 3.741 4.800 7.937 -0.0386 0.6143 2.0840 + 1748TIP3 OH224112 3.363 1.414 1.164 -0.7368 0.2422 0.0510 + 1748TIP3 H124113 3.334 1.328 1.133 0.7315 -0.2023 -0.1977 + 1748TIP3 H224114 3.458 1.406 1.169 -0.5892 1.8105 0.1917 + 1749TIP3 OH224115 2.588 3.042 7.727 0.6643 0.6226 -0.6763 + 1749TIP3 H124116 2.615 3.079 7.643 2.3036 2.1313 0.4154 + 1749TIP3 H224117 2.506 3.087 7.748 -0.2224 -0.4153 -1.8415 + 1750TIP3 OH224118 2.240 3.240 8.626 0.3657 -0.8686 -0.3843 + 1750TIP3 H124119 2.203 3.305 8.686 2.5703 0.5298 -0.4162 + 1750TIP3 H224120 2.170 3.224 8.562 0.0179 2.3326 -1.0070 + 1751TIP3 OH224121 5.511 5.992 1.996 -0.1405 0.3762 -0.6639 + 1751TIP3 H124122 5.514 5.908 2.043 0.8431 -0.1420 -1.6181 + 1751TIP3 H224123 5.508 5.968 1.904 -1.6871 1.3938 -0.9134 + 1752TIP3 OH224124 0.082 5.827 1.358 -0.0969 0.0762 0.0823 + 1752TIP3 H124125 0.024 5.811 1.433 0.4007 -0.6693 0.3175 + 1752TIP3 H224126 0.105 5.739 1.327 -0.4545 0.3831 -1.0685 + 1753TIP3 OH224127 2.993 2.187 2.368 0.4501 -0.4992 -0.0469 + 1753TIP3 H124128 3.029 2.205 2.281 0.2270 0.7211 0.0996 + 1753TIP3 H224129 2.898 2.196 2.357 0.4075 -0.5347 0.2847 + 1754TIP3 OH224130 0.903 6.616 2.386 -0.3967 0.2017 -0.3119 + 1754TIP3 H124131 0.838 6.607 2.456 -0.2822 1.1144 -0.0666 + 1754TIP3 H224132 0.986 6.595 2.427 -0.5599 -1.2984 -0.7113 + 1755TIP3 OH224133 4.412 0.894 0.277 -0.3923 0.5275 0.0211 + 1755TIP3 H124134 4.342 0.871 0.337 0.8069 -3.0598 0.2649 + 1755TIP3 H224135 4.370 0.896 0.191 -0.8286 -2.2705 0.0622 + 1756TIP3 OH224136 3.204 5.259 9.194 0.4837 -0.6460 -0.5487 + 1756TIP3 H124137 3.190 5.167 9.217 -1.3613 0.0171 1.3254 + 1756TIP3 H224138 3.286 5.282 9.238 -0.2045 -0.8602 0.9395 + 1757TIP3 OH224139 3.232 5.887 2.214 0.0624 -0.2273 0.1147 + 1757TIP3 H124140 3.248 5.794 2.196 1.4636 0.0377 -0.0953 + 1757TIP3 H224141 3.255 5.932 2.133 -2.3370 0.1945 -0.4206 + 1758TIP3 OH224142 0.820 1.411 7.901 0.5362 0.5563 0.0399 + 1758TIP3 H124143 0.828 1.328 7.948 -0.8222 -0.7505 -1.8996 + 1758TIP3 H224144 0.882 1.404 7.828 0.6488 1.4053 0.0375 + 1759TIP3 OH224145 6.113 2.862 8.415 -0.6467 0.0370 0.2770 + 1759TIP3 H124146 6.104 2.867 8.510 0.0961 -0.8562 0.4148 + 1759TIP3 H224147 6.041 2.914 8.381 -0.7272 0.6396 1.3341 + 1760TIP3 OH224148 1.260 0.890 7.467 0.4245 0.0479 -0.2268 + 1760TIP3 H124149 1.332 0.948 7.494 0.4090 -0.6964 1.5352 + 1760TIP3 H224150 1.186 0.948 7.454 1.4246 0.9126 -2.6415 + 1761TIP3 OH224151 2.983 3.363 0.974 -0.1076 -0.2129 -0.5131 + 1761TIP3 H124152 2.954 3.363 0.882 -0.9537 -1.4673 -0.2753 + 1761TIP3 H224153 3.077 3.379 0.969 -0.4764 1.9753 -1.4411 + 1762TIP3 OH224154 4.319 0.701 0.753 -0.3950 0.5965 0.0222 + 1762TIP3 H124155 4.397 0.754 0.765 -1.0820 1.7142 -0.3713 + 1762TIP3 H224156 4.282 0.730 0.670 -1.4446 0.3570 0.3919 + 1763TIP3 OH224157 1.827 1.045 2.417 0.2152 0.3709 0.4144 + 1763TIP3 H124158 1.777 0.987 2.474 0.6685 0.0936 0.5288 + 1763TIP3 H224159 1.788 1.034 2.330 1.0887 -1.0480 0.1726 + 1764TIP3 OH224160 0.373 4.546 3.093 -0.4891 -0.2516 -0.3142 + 1764TIP3 H124161 0.389 4.476 3.156 -0.3094 1.2896 1.4390 + 1764TIP3 H224162 0.434 4.529 3.021 0.1665 -1.3989 0.4923 + 1765TIP3 OH224163 5.071 1.131 2.240 -0.0222 0.0480 -0.6134 + 1765TIP3 H124164 5.058 1.045 2.278 -1.0062 0.5501 0.2424 + 1765TIP3 H224165 4.982 1.164 2.223 0.3509 0.2731 -2.4168 + 1766TIP3 OH224166 3.763 5.394 8.266 0.0205 -0.0618 0.1212 + 1766TIP3 H124167 3.765 5.490 8.267 -0.6588 -0.0362 1.6751 + 1766TIP3 H224168 3.672 5.373 8.245 0.3667 -0.3849 -1.0849 + 1767TIP3 OH224169 0.312 3.987 7.216 -0.0562 0.0499 -0.2778 + 1767TIP3 H124170 0.342 4.005 7.127 1.6961 -0.8818 0.0753 + 1767TIP3 H224171 0.274 3.899 7.210 -0.0995 0.0605 -0.1492 + 1768TIP3 OH224172 0.318 1.890 0.159 0.2882 0.4185 -0.2055 + 1768TIP3 H124173 0.367 1.891 0.077 1.3158 -0.2506 0.3717 + 1768TIP3 H224174 0.233 1.929 0.138 0.8849 1.1320 -1.3519 + 1769TIP3 OH224175 1.113 0.051 9.404 0.3483 -0.0764 -0.3299 + 1769TIP3 H124176 1.159 0.120 9.451 -0.1763 -0.1005 0.2347 + 1769TIP3 H224177 1.119 0.076 9.312 -1.2197 1.6085 -0.0478 + 1770TIP3 OH224178 3.953 4.257 7.636 -0.2657 -0.5802 0.1729 + 1770TIP3 H124179 3.920 4.302 7.558 -1.1638 -1.8789 -0.2300 + 1770TIP3 H224180 4.039 4.295 7.651 -0.0800 -0.3041 -1.4576 + 1771TIP3 OH224181 3.693 3.385 7.885 -0.0413 -0.0184 0.0673 + 1771TIP3 H124182 3.748 3.316 7.848 -1.0503 -0.6804 -0.2403 + 1771TIP3 H224183 3.628 3.402 7.818 0.4464 1.5619 -0.0374 + 1772TIP3 OH224184 4.630 6.096 8.518 0.2572 -0.2865 -0.3087 + 1772TIP3 H124185 4.665 6.165 8.462 2.0633 0.5898 1.7612 + 1772TIP3 H224186 4.708 6.047 8.547 -1.0040 -4.3186 -2.9184 + 1773TIP3 OH224187 0.770 5.241 9.130 -0.5488 -0.7278 0.4428 + 1773TIP3 H124188 0.699 5.189 9.092 -1.4304 0.8380 -0.1202 + 1773TIP3 H224189 0.739 5.331 9.127 0.6868 -0.1929 1.9623 + 1774TIP3 OH224190 5.200 0.103 1.995 0.0642 -0.1264 -0.0342 + 1774TIP3 H124191 5.153 0.175 1.953 0.1634 0.0156 0.0994 + 1774TIP3 H224192 5.174 0.025 1.945 -0.8169 -0.1434 0.4301 + 1775TIP3 OH224193 0.559 5.540 7.615 0.1581 0.2514 0.0440 + 1775TIP3 H124194 0.630 5.604 7.607 -1.1559 1.7716 0.0115 + 1775TIP3 H224195 0.495 5.583 7.671 -1.5194 -0.3534 -1.3451 + 1776TIP3 OH224196 2.497 3.290 1.600 -0.0048 -0.1842 -0.4902 + 1776TIP3 H124197 2.574 3.234 1.591 -0.0786 -0.3079 -0.3485 + 1776TIP3 H224198 2.523 3.357 1.663 0.0209 -0.1673 -0.5186 + 1777TIP3 OH224199 5.589 0.796 9.507 0.6647 0.0249 0.4714 + 1777TIP3 H124200 5.494 0.790 9.493 0.0626 1.4932 3.1963 + 1777TIP3 H224201 5.625 0.811 9.420 -2.0023 3.0799 -0.2952 + 1778TIP3 OH224202 6.172 1.511 9.944 -0.1224 -0.7065 -0.3892 + 1778TIP3 H124203 6.252 1.472 9.908 0.5753 -1.1348 1.5172 + 1778TIP3 H224204 6.117 1.527 9.867 0.4528 -3.4501 -1.5030 + 1779TIP3 OH224205 1.445 3.934 2.936 -0.2095 -0.1259 -0.6867 + 1779TIP3 H124206 1.445 3.986 2.855 -0.7788 -0.7053 -1.0693 + 1779TIP3 H224207 1.352 3.929 2.961 0.0443 0.8393 0.5304 + 1780TIP3 OH224208 3.986 1.478 8.323 -0.1183 -0.5924 0.9036 + 1780TIP3 H124209 4.047 1.466 8.395 1.8354 2.2589 -0.1095 + 1780TIP3 H224210 4.015 1.416 8.256 1.3044 0.2474 0.7065 + 1781TIP3 OH224211 3.212 0.848 7.281 0.4782 -0.0882 0.1619 + 1781TIP3 H124212 3.171 0.887 7.203 0.3519 -1.4218 -0.4592 + 1781TIP3 H224213 3.269 0.780 7.246 1.1442 -0.0713 1.1983 + 1782TIP3 OH224214 0.617 2.977 1.589 -0.4452 -0.9458 0.1599 + 1782TIP3 H124215 0.532 3.009 1.561 1.3777 0.8352 -4.3112 + 1782TIP3 H224216 0.626 3.006 1.680 -3.2290 1.8820 -0.3163 + 1783TIP3 OH224217 2.020 1.824 7.643 -0.4340 0.0680 -0.8410 + 1783TIP3 H124218 2.053 1.777 7.566 0.5742 -1.5006 0.4835 + 1783TIP3 H224219 1.957 1.765 7.682 0.4019 0.0401 0.5192 + 1784TIP3 OH224220 0.411 1.879 0.882 -0.4279 0.2241 0.0927 + 1784TIP3 H124221 0.333 1.857 0.832 -0.5823 0.1366 0.3721 + 1784TIP3 H224222 0.480 1.826 0.843 0.1667 2.3997 -2.1152 + 1785TIP3 OH224223 3.966 3.050 1.576 0.6218 -0.1025 -0.0102 + 1785TIP3 H124224 3.965 3.016 1.666 1.0814 -0.3277 -0.0834 + 1785TIP3 H224225 3.876 3.043 1.546 0.5341 -0.3730 0.3106 + 1786TIP3 OH224226 2.429 0.654 0.445 0.0541 0.2076 -0.1373 + 1786TIP3 H124227 2.461 0.564 0.447 0.4573 0.3411 -0.4135 + 1786TIP3 H224228 2.454 0.686 0.358 -0.5401 0.4207 -0.2339 + 1787TIP3 OH224229 2.716 4.904 0.440 0.2851 0.8057 -0.4374 + 1787TIP3 H124230 2.666 4.824 0.425 -0.5513 1.6201 -2.3618 + 1787TIP3 H224231 2.657 4.959 0.493 -0.3756 1.2638 -1.6150 + 1788TIP3 OH224232 4.278 5.804 2.136 0.4945 -0.5125 -0.4512 + 1788TIP3 H124233 4.257 5.854 2.058 -1.4007 0.5175 0.6406 + 1788TIP3 H224234 4.243 5.716 2.120 0.0503 -0.2847 -0.7393 + 1789TIP3 OH224235 6.534 6.021 9.217 0.1102 -0.1568 -0.1885 + 1789TIP3 H124236 6.551 5.930 9.196 -1.7465 -1.0891 1.9656 + 1789TIP3 H224237 6.454 6.042 9.168 -0.7481 -0.4358 1.0476 + 1790TIP3 OH224238 1.233 0.577 0.438 -0.0318 -0.3017 -0.4766 + 1790TIP3 H124239 1.211 0.664 0.404 1.9703 -0.5887 -2.8019 + 1790TIP3 H224240 1.152 0.527 0.429 -1.0080 1.0736 0.2114 + 1791TIP3 OH224241 0.782 1.736 2.746 0.2290 0.2557 -0.9947 + 1791TIP3 H124242 0.819 1.749 2.833 -0.9700 1.1304 -0.5914 + 1791TIP3 H224243 0.763 1.642 2.743 0.1563 0.2399 -0.2635 + 1792TIP3 OH224244 5.527 2.173 0.643 -0.8740 -0.8289 -0.4965 + 1792TIP3 H124245 5.492 2.119 0.714 0.2233 -1.2421 -0.2526 + 1792TIP3 H224246 5.542 2.111 0.571 0.8456 -0.9678 -0.0532 + 1793TIP3 OH224247 0.645 6.261 0.373 0.1608 0.0031 0.1962 + 1793TIP3 H124248 0.680 6.337 0.328 -2.0017 0.8897 -0.1134 + 1793TIP3 H224249 0.695 6.187 0.338 1.2857 1.1075 -0.6111 + 1794TIP3 OH224250 4.887 1.679 9.033 0.3439 0.0986 0.1878 + 1794TIP3 H124251 4.797 1.670 9.002 -0.0571 1.0935 0.9902 + 1794TIP3 H224252 4.889 1.629 9.115 0.2544 0.7957 0.6304 + 1795TIP3 OH224253 3.206 1.227 9.787 -0.6719 0.6076 0.0042 + 1795TIP3 H124254 3.250 1.183 9.714 -1.8707 -1.6681 0.5425 + 1795TIP3 H224255 3.114 1.202 9.777 -0.9034 0.4894 2.0880 + 1796TIP3 OH224256 6.261 5.658 8.700 -0.0333 -0.9884 -0.7082 + 1796TIP3 H124257 6.277 5.613 8.783 1.7696 1.9483 0.6930 + 1796TIP3 H224258 6.211 5.736 8.724 1.8410 0.7378 -2.0655 + 1797TIP3 OH224259 6.321 2.821 1.827 0.0265 0.1786 0.8169 + 1797TIP3 H124260 6.409 2.790 1.809 0.1639 0.7981 0.4027 + 1797TIP3 H224261 6.266 2.777 1.762 0.1914 0.6435 0.3608 + 1798TIP3 OH224262 2.520 3.283 1.943 0.7900 -0.0985 -0.2693 + 1798TIP3 H124263 2.543 3.194 1.970 0.8295 0.6268 2.3309 + 1798TIP3 H224264 2.518 3.333 2.025 1.6428 2.5061 -1.7267 + 1799TIP3 OH224265 1.382 3.924 8.801 -0.0311 -0.2718 -0.4109 + 1799TIP3 H124266 1.372 3.995 8.864 1.4598 -0.3247 -0.0933 + 1799TIP3 H224267 1.310 3.864 8.821 0.0713 0.0060 0.8488 + 1800TIP3 OH224268 0.438 4.089 8.867 0.0553 -0.2304 -0.1637 + 1800TIP3 H124269 0.498 4.102 8.940 0.4140 -0.3382 -0.4327 + 1800TIP3 H224270 0.399 4.003 8.882 0.8551 -0.6853 -0.5982 + 1801TIP3 OH224271 4.965 1.288 1.821 0.0843 -0.0072 0.3066 + 1801TIP3 H124272 4.984 1.366 1.768 0.0724 0.4380 0.9543 + 1801TIP3 H224273 5.050 1.264 1.858 -0.3665 1.3930 2.3975 + 1802TIP3 OH224274 2.593 1.650 1.145 0.7773 -0.0238 -0.2196 + 1802TIP3 H124275 2.565 1.741 1.137 1.1144 0.1428 0.4644 + 1802TIP3 H224276 2.669 1.653 1.202 0.2698 -0.8297 0.5266 + 1803TIP3 OH224277 0.561 1.378 7.824 -0.4183 0.3395 0.1289 + 1803TIP3 H124278 0.562 1.473 7.808 -0.1446 0.9157 3.0215 + 1803TIP3 H224279 0.647 1.359 7.860 -1.5822 -0.2385 2.9218 + 1804TIP3 OH224280 0.411 4.363 7.398 -0.0695 -0.6014 0.2213 + 1804TIP3 H124281 0.427 4.372 7.304 0.5511 -0.9388 0.2891 + 1804TIP3 H224282 0.378 4.449 7.425 -0.4589 -0.5720 -0.3420 + 1805TIP3 OH224283 5.249 3.521 8.834 -0.4422 -0.9704 -0.4195 + 1805TIP3 H124284 5.285 3.433 8.825 -0.0018 -0.8739 0.2842 + 1805TIP3 H224285 5.159 3.514 8.802 -0.3506 -1.6303 -0.5436 + 1806TIP3 OH224286 5.645 4.774 9.382 0.3105 0.4010 -0.2875 + 1806TIP3 H124287 5.724 4.770 9.436 0.2254 1.0671 -0.1058 + 1806TIP3 H224288 5.573 4.777 9.445 0.1135 -0.4154 -0.4510 + 1807TIP3 OH224289 4.669 5.907 7.826 0.0484 0.4903 -0.5134 + 1807TIP3 H124290 4.675 5.902 7.730 -3.5355 0.5833 -0.8641 + 1807TIP3 H224291 4.661 5.817 7.855 -1.1206 0.5795 -0.5411 + 1808TIP3 OH224292 6.019 4.840 9.586 0.0747 0.7061 -0.4643 + 1808TIP3 H124293 6.070 4.840 9.667 -0.0196 -0.5381 -0.3930 + 1808TIP3 H224294 6.061 4.775 9.531 -1.4618 -0.4372 -0.3617 + 1809TIP3 OH224295 6.325 5.134 0.550 0.4641 -0.4879 0.4704 + 1809TIP3 H124296 6.361 5.095 0.629 -0.3607 -0.5438 0.8295 + 1809TIP3 H224297 6.242 5.173 0.578 0.0965 -0.6243 -0.3913 + 1810TIP3 OH224298 3.148 3.383 8.155 0.1887 -0.1227 0.3564 + 1810TIP3 H124299 3.175 3.468 8.187 0.3225 0.2337 -0.6652 + 1810TIP3 H224300 3.073 3.401 8.098 0.3634 -0.6559 -0.0520 + 1811TIP3 OH224301 3.392 3.471 0.033 0.0156 0.1810 -0.5361 + 1811TIP3 H124302 3.371 3.528 0.108 -0.8645 -1.8448 0.8522 + 1811TIP3 H224303 3.486 3.484 0.019 0.1963 0.6531 0.9070 + 1812TIP3 OH224304 4.067 1.372 8.087 0.0224 -0.1032 0.0525 + 1812TIP3 H124305 4.140 1.352 8.028 0.0985 -0.6599 0.3295 + 1812TIP3 H224306 4.019 1.443 8.043 1.3956 1.1088 0.4386 + 1813TIP3 OH224307 5.409 6.193 0.371 -0.0696 -0.9459 -0.0928 + 1813TIP3 H124308 5.324 6.162 0.400 -0.1783 -0.3726 0.2147 + 1813TIP3 H224309 5.431 6.137 0.296 -1.4056 -0.1283 -1.1344 + 1814TIP3 OH224310 2.863 2.388 8.187 -0.2741 -0.2643 0.1692 + 1814TIP3 H124311 2.774 2.423 8.188 1.2936 4.5753 3.3756 + 1814TIP3 H224312 2.906 2.434 8.115 0.0240 -1.7068 -0.6171 + 1815TIP3 OH224313 0.684 0.658 0.263 -0.0509 0.1238 -0.4119 + 1815TIP3 H124314 0.717 0.635 0.176 -1.8802 0.0710 -1.1246 + 1815TIP3 H224315 0.713 0.586 0.319 -1.3990 -1.4389 -1.6172 + 1816TIP3 OH224316 1.245 3.979 0.954 -0.1986 -0.2680 0.3549 + 1816TIP3 H124317 1.232 4.045 1.022 1.0577 0.6226 -0.2326 + 1816TIP3 H224318 1.221 3.896 0.997 -1.7955 0.5298 1.1069 + 1817TIP3 OH224319 1.061 1.587 7.497 0.0761 -0.3128 0.1827 + 1817TIP3 H124320 0.996 1.556 7.434 -1.1990 -1.0505 1.7834 + 1817TIP3 H224321 1.117 1.511 7.512 0.9570 0.1331 -0.7055 + 1818TIP3 OH224322 0.262 4.457 9.744 0.3066 0.1919 -0.8212 + 1818TIP3 H124323 0.319 4.423 9.813 -2.4143 -0.2081 1.3833 + 1818TIP3 H224324 0.274 4.552 9.748 1.4301 0.0666 -0.9802 + 1819TIP3 OH224325 6.218 3.377 8.254 -0.0681 -0.2278 -0.2255 + 1819TIP3 H124326 6.265 3.451 8.294 -1.0796 1.6521 -2.2895 + 1819TIP3 H224327 6.166 3.340 8.325 0.4762 1.0189 0.8688 + 1820TIP3 OH224328 2.816 5.865 1.753 0.6397 -0.6890 0.2218 + 1820TIP3 H124329 2.740 5.921 1.740 0.2334 -1.4678 -0.9462 + 1820TIP3 H224330 2.784 5.777 1.735 1.4396 -1.2187 1.2994 + 1821TIP3 OH224331 4.219 1.656 2.593 0.6485 0.1605 -0.4096 + 1821TIP3 H124332 4.242 1.642 2.685 -0.3212 -0.3490 -0.2353 + 1821TIP3 H224333 4.208 1.750 2.585 -0.4239 0.1147 0.2991 + 1822TIP3 OH224334 1.623 0.057 8.993 -0.2692 -0.2197 0.1595 + 1822TIP3 H124335 1.645 0.113 9.068 0.9743 1.7725 -1.5965 + 1822TIP3 H224336 1.696 0.068 8.933 -1.5403 -1.2351 -1.6632 + 1823TIP3 OH224337 0.901 0.094 9.095 0.2340 -0.2018 0.0964 + 1823TIP3 H124338 0.902 -0.002 9.096 -1.2729 -0.2714 -1.3357 + 1823TIP3 H224339 0.808 0.116 9.100 0.3634 1.1072 -2.2318 + 1824TIP3 OH224340 2.297 0.877 9.515 -0.5820 -0.3296 0.1030 + 1824TIP3 H124341 2.237 0.805 9.537 -1.9104 0.9068 0.6880 + 1824TIP3 H224342 2.240 0.949 9.489 0.6284 0.9280 0.7703 + 1825TIP3 OH224343 3.859 2.838 2.118 0.4804 0.9103 -0.2890 + 1825TIP3 H124344 3.925 2.775 2.148 1.4655 1.6405 -0.8618 + 1825TIP3 H224345 3.798 2.846 2.191 0.5442 -0.4175 -0.0620 + 1826TIP3 OH224346 3.195 6.233 7.976 -0.1454 0.4558 0.3789 + 1826TIP3 H124347 3.250 6.206 8.050 -0.7187 1.0159 1.0198 + 1826TIP3 H224348 3.257 6.266 7.911 0.2205 2.9365 1.8607 + 1827TIP3 OH224349 6.429 1.030 0.047 -0.0040 -0.5458 -0.5669 + 1827TIP3 H124350 6.434 1.112 -0.001 0.4102 1.4185 2.5878 + 1827TIP3 H224351 6.502 0.978 0.011 0.5544 0.9566 -1.7388 + 1828TIP3 OH224352 3.744 1.970 9.946 0.1452 -0.0698 0.2776 + 1828TIP3 H124353 3.718 1.947 10.036 0.5108 0.2463 0.4655 + 1828TIP3 H224354 3.661 1.982 9.900 -0.0475 -0.7417 0.4400 + 1829TIP3 OH224355 4.506 1.337 9.285 -0.6739 0.1444 -0.1288 + 1829TIP3 H124356 4.435 1.395 9.312 0.1769 0.7248 0.9290 + 1829TIP3 H224357 4.487 1.253 9.327 -0.8539 0.2332 -0.0330 + 1830TIP3 OH224358 1.823 4.271 9.991 0.0651 -0.3262 -0.0472 + 1830TIP3 H124359 1.755 4.305 9.932 0.1879 1.4276 0.7632 + 1830TIP3 H224360 1.903 4.314 9.962 0.0649 0.8739 1.5961 + 1831TIP3 OH224361 3.143 4.997 9.270 0.4028 -1.0046 0.5423 + 1831TIP3 H124362 3.214 4.941 9.239 0.0844 -1.4860 0.6658 + 1831TIP3 H224363 3.114 4.956 9.352 2.0437 0.9262 2.1685 + 1832TIP3 OH224364 3.538 3.747 7.103 0.1430 0.0856 0.2464 + 1832TIP3 H124365 3.567 3.729 7.014 -0.6824 -0.6026 0.0978 + 1832TIP3 H224366 3.616 3.781 7.148 1.2005 -1.7721 -0.0934 + 1833TIP3 OH224367 1.854 3.726 7.469 -0.7915 -0.0397 -0.2823 + 1833TIP3 H124368 1.830 3.663 7.401 0.3111 -1.0579 0.2409 + 1833TIP3 H224369 1.937 3.763 7.439 0.1037 -1.0577 0.8320 + 1834TIP3 OH224370 2.674 5.477 0.647 -0.6337 -0.9047 0.0202 + 1834TIP3 H124371 2.717 5.531 0.581 0.9284 -3.1817 -0.9322 + 1834TIP3 H224372 2.674 5.531 0.726 1.0820 0.3883 -0.8025 + 1835TIP3 OH224373 2.837 1.688 1.259 0.3422 0.1416 -0.3204 + 1835TIP3 H124374 2.879 1.604 1.239 0.7304 0.0888 0.6728 + 1835TIP3 H224375 2.890 1.724 1.330 -0.1073 1.0110 -0.4246 + 1836TIP3 OH224376 1.631 0.942 0.758 -0.0919 -0.0528 0.2911 + 1836TIP3 H124377 1.677 0.860 0.776 -0.8178 -0.9724 -1.7358 + 1836TIP3 H224378 1.540 0.924 0.780 -0.3882 -0.0713 -0.8912 + 1837TIP3 OH224379 0.829 2.027 1.305 -0.2830 0.0166 -0.2315 + 1837TIP3 H124380 0.897 2.093 1.297 -1.0577 0.7332 -1.2376 + 1837TIP3 H224381 0.876 1.943 1.311 0.7090 0.6363 1.0163 + 1838TIP3 OH224382 0.665 4.516 0.313 -0.1075 0.0468 -0.3366 + 1838TIP3 H124383 0.656 4.533 0.219 -0.5828 0.0970 -0.2840 + 1838TIP3 H224384 0.706 4.595 0.348 -1.1291 0.5799 -0.2994 + 1839TIP3 OH224385 4.767 5.242 9.623 0.0774 0.4433 0.7851 + 1839TIP3 H124386 4.857 5.231 9.654 0.4210 0.3853 -0.2128 + 1839TIP3 H224387 4.739 5.154 9.599 -0.1118 0.5191 0.7295 + 1840TIP3 OH224388 0.273 6.226 2.143 0.6857 -0.0576 0.4513 + 1840TIP3 H124389 0.269 6.227 2.238 2.0198 1.4280 0.5357 + 1840TIP3 H224390 0.194 6.272 2.115 -1.1035 -2.7422 0.6719 + 1841TIP3 OH224391 6.584 1.365 2.653 -0.0198 0.1492 0.4266 + 1841TIP3 H124392 6.585 1.446 2.705 3.0980 0.5683 -0.1220 + 1841TIP3 H224393 6.550 1.299 2.714 -1.2843 1.5530 1.3299 + 1842TIP3 OH224394 2.474 2.564 1.074 0.3329 0.2459 -0.0206 + 1842TIP3 H124395 2.437 2.486 1.033 -0.8258 1.2921 -1.0439 + 1842TIP3 H224396 2.513 2.532 1.155 0.4483 -1.4854 -0.7117 + 1843TIP3 OH224397 6.433 2.207 1.977 0.1121 0.4479 -0.4822 + 1843TIP3 H124398 6.495 2.269 1.937 -0.1143 0.7239 -0.4118 + 1843TIP3 H224399 6.448 2.125 1.931 0.5762 0.4975 -0.4208 + 1844TIP3 OH224400 2.483 1.916 1.073 -0.0172 -0.8186 0.5488 + 1844TIP3 H124401 2.482 1.981 1.143 -1.2475 -0.0671 -0.1369 + 1844TIP3 H224402 2.564 1.933 1.025 1.0219 -1.5613 1.9364 + 1845TIP3 OH224403 1.809 5.476 9.531 -0.3304 0.1632 0.0551 + 1845TIP3 H124404 1.892 5.518 9.506 -0.7522 0.9940 0.0213 + 1845TIP3 H224405 1.745 5.510 9.468 -0.1525 -2.8678 -2.0097 + 1846TIP3 OH224406 0.903 2.706 0.386 -0.0570 -0.1523 0.7138 + 1846TIP3 H124407 0.830 2.700 0.325 0.3924 -0.4138 0.1888 + 1846TIP3 H224408 0.912 2.799 0.404 -1.1154 -0.1918 1.5317 + 1847TIP3 OH224409 3.021 1.867 1.855 -0.6514 -0.2054 0.0378 + 1847TIP3 H124410 3.049 1.793 1.802 -0.5003 0.1719 -0.4143 + 1847TIP3 H224411 3.091 1.879 1.919 -0.9053 -0.7559 0.4273 + 1848TIP3 OH224412 5.400 1.916 7.804 -0.3753 -0.5891 -0.4187 + 1848TIP3 H124413 5.455 1.992 7.822 -0.3534 -0.9613 1.2519 + 1848TIP3 H224414 5.452 1.863 7.743 0.4017 -0.1423 -0.1574 + 1849TIP3 OH224415 4.217 2.359 8.797 -0.3707 -0.5256 -0.1050 + 1849TIP3 H124416 4.129 2.326 8.784 -0.2176 -1.1072 0.3075 + 1849TIP3 H224417 4.210 2.454 8.782 -0.4667 -0.9097 -3.0120 + 1850TIP3 OH224418 3.627 5.137 8.926 -0.1397 0.1910 0.2085 + 1850TIP3 H124419 3.533 5.118 8.931 -0.3615 0.9640 -0.7579 + 1850TIP3 H224420 3.639 5.178 8.841 1.0564 0.2511 0.3880 + 1851TIP3 OH224421 5.022 1.738 1.235 -0.2909 0.2542 0.3831 + 1851TIP3 H124422 5.038 1.658 1.183 0.7500 0.8495 -0.2487 + 1851TIP3 H224423 5.068 1.722 1.317 0.8104 0.6077 -0.1466 + 1852TIP3 OH224424 2.973 1.441 1.360 -0.0105 0.5081 0.4744 + 1852TIP3 H124425 3.046 1.502 1.357 0.5811 -0.2143 -0.0631 + 1852TIP3 H224426 3.013 1.356 1.375 -0.7554 0.1358 0.3985 + 1853TIP3 OH224427 2.470 5.627 7.804 0.2166 -0.1844 0.5073 + 1853TIP3 H124428 2.484 5.537 7.775 0.0009 -0.0776 0.0736 + 1853TIP3 H224429 2.497 5.681 7.730 -1.4118 0.0647 0.0636 + 1854TIP3 OH224430 1.507 3.114 0.242 0.3072 0.5078 0.3404 + 1854TIP3 H124431 1.518 3.206 0.263 -0.6072 0.7208 -0.0572 + 1854TIP3 H224432 1.583 3.092 0.187 1.7294 0.4130 2.2506 + 1855TIP3 OH224433 0.841 1.942 9.010 0.3118 -0.2291 -0.0119 + 1855TIP3 H124434 0.915 1.964 9.066 -2.0446 -0.4835 3.5460 + 1855TIP3 H224435 0.856 1.851 8.984 1.7029 0.0408 -0.1952 + 1856TIP3 OH224436 5.061 4.169 8.766 0.0292 0.2944 -0.1703 + 1856TIP3 H124437 4.975 4.160 8.806 -0.1035 1.7251 -0.0809 + 1856TIP3 H224438 5.047 4.147 8.674 -0.2727 -0.1677 -0.0165 + 1857TIP3 OH224439 4.021 0.921 2.191 -0.8481 -0.6437 -0.4462 + 1857TIP3 H124440 3.932 0.901 2.160 -0.4751 -1.3438 -1.0934 + 1857TIP3 H224441 4.010 0.997 2.249 -2.0055 -1.3542 0.3008 + 1858TIP3 OH224442 1.176 1.942 1.114 0.4382 -0.2948 0.2047 + 1858TIP3 H124443 1.176 1.876 1.183 -0.5554 -3.5547 -2.6021 + 1858TIP3 H224444 1.269 1.952 1.091 0.5668 -1.4883 0.1092 + 1859TIP3 OH224445 3.661 0.458 0.372 -0.5076 -0.1111 0.1814 + 1859TIP3 H124446 3.717 0.433 0.298 0.2610 0.0113 0.7058 + 1859TIP3 H224447 3.650 0.553 0.363 0.1964 0.0233 0.6171 + 1860TIP3 OH224448 3.320 3.054 9.816 0.3680 0.4091 -0.2264 + 1860TIP3 H124449 3.326 3.149 9.805 0.9956 0.1938 -2.0968 + 1860TIP3 H224450 3.350 3.018 9.732 -2.2502 -1.3911 -0.5182 + 1861TIP3 OH224451 1.243 1.704 1.891 0.2968 -0.0843 0.0580 + 1861TIP3 H124452 1.265 1.649 1.966 0.3912 0.7434 0.6469 + 1861TIP3 H224453 1.273 1.792 1.916 -2.2410 0.8055 0.2646 + 1862TIP3 OH224454 1.003 5.963 7.085 0.2342 0.2462 0.0941 + 1862TIP3 H124455 1.053 6.042 7.102 -0.6137 0.7038 0.5128 + 1862TIP3 H224456 1.023 5.941 6.994 0.7687 0.7235 0.0959 + 1863TIP3 OH224457 1.146 3.278 9.916 -0.6454 -0.0087 -0.4470 + 1863TIP3 H124458 1.208 3.351 9.917 -0.0097 -0.5275 0.7734 + 1863TIP3 H224459 1.201 3.200 9.919 -1.3362 -0.5174 -0.7878 + 1864TIP3 OH224460 5.376 3.237 0.837 -0.1491 -0.2958 -0.0083 + 1864TIP3 H124461 5.398 3.166 0.897 0.2667 0.3075 0.5602 + 1864TIP3 H224462 5.359 3.312 0.893 1.4475 0.5964 -0.6705 + 1865TIP3 OH224463 6.034 3.069 0.809 0.0703 0.5182 -0.3257 + 1865TIP3 H124464 5.962 3.104 0.756 -1.4922 -2.4021 -0.3272 + 1865TIP3 H224465 6.083 3.013 0.748 -1.4755 -2.5235 1.0307 + 1866TIP3 OH224466 5.368 4.225 8.140 -0.2242 -0.3727 -1.1174 + 1866TIP3 H124467 5.277 4.250 8.150 -0.1136 -0.2540 -0.3833 + 1866TIP3 H224468 5.387 4.243 8.047 -1.8290 -3.4062 -2.1497 + 1867TIP3 OH224469 3.007 6.387 2.092 -0.7157 0.4040 -0.4564 + 1867TIP3 H124470 2.987 6.383 2.185 1.6475 -0.2475 0.0861 + 1867TIP3 H224471 2.969 6.306 2.056 -0.0804 -0.2499 0.3096 + 1868TIP3 OH224472 6.688 5.801 1.606 0.0991 -0.0161 -0.6621 + 1868TIP3 H124473 6.655 5.711 1.616 1.7088 -0.4318 1.8844 + 1868TIP3 H224474 6.638 5.851 1.671 1.7847 0.0984 0.6001 + 1869TIP3 OH224475 1.800 1.028 9.553 -0.7538 0.4741 0.2169 + 1869TIP3 H124476 1.867 1.023 9.621 -0.9402 0.6508 0.4128 + 1869TIP3 H224477 1.736 1.091 9.586 -0.1414 1.6276 -0.7463 + 1870TIP3 OH224478 4.079 4.787 8.251 -0.2359 -0.6400 -0.2670 + 1870TIP3 H124479 4.093 4.784 8.346 -1.3998 0.3996 -0.0370 + 1870TIP3 H224480 4.148 4.845 8.218 -1.0966 0.7321 0.2499 + 1871TIP3 OH224481 3.114 1.285 9.223 0.1955 -0.1745 -0.1296 + 1871TIP3 H124482 3.044 1.228 9.190 -0.8362 0.5306 0.7643 + 1871TIP3 H224483 3.078 1.323 9.303 1.7820 -0.1193 0.5975 + 1872TIP3 OH224484 3.949 0.636 0.486 -0.5844 0.0071 0.5853 + 1872TIP3 H124485 3.875 0.691 0.511 -0.0228 1.0711 -0.0055 + 1872TIP3 H224486 3.977 0.671 0.401 -0.3856 -1.3876 0.0574 + 1873TIP3 OH224487 4.447 1.817 9.199 -0.0934 0.4231 0.0986 + 1873TIP3 H124488 4.488 1.829 9.113 1.1137 2.3935 0.8833 + 1873TIP3 H224489 4.455 1.723 9.216 -1.1922 -0.1835 -2.2958 + 1874TIP3 OH224490 1.635 2.598 2.459 -0.3082 0.0811 -0.0197 + 1874TIP3 H124491 1.694 2.546 2.514 -0.4433 0.0916 0.1357 + 1874TIP3 H224492 1.655 2.689 2.483 -1.6039 0.0540 1.3195 + 1875TIP3 OH224493 0.871 1.571 0.649 -0.7982 -0.4687 -0.6792 + 1875TIP3 H124494 0.919 1.653 0.642 0.6219 -1.1036 0.8933 + 1875TIP3 H224495 0.867 1.537 0.560 -1.3238 1.2147 -1.3391 + 1876TIP3 OH224496 6.071 2.142 9.288 -0.3037 -0.3375 -0.3558 + 1876TIP3 H124497 6.146 2.197 9.309 -0.3667 -0.5722 0.5362 + 1876TIP3 H224498 6.103 2.081 9.222 0.2165 -0.2719 -0.1653 + 1877TIP3 OH224499 2.737 6.178 1.750 0.3639 0.0819 0.0636 + 1877TIP3 H124500 2.829 6.162 1.773 0.2792 0.8173 0.9418 + 1877TIP3 H224501 2.698 6.216 1.828 -0.4441 0.7257 -0.6266 + 1878TIP3 OH224502 3.479 2.045 0.482 -0.4125 -0.1231 0.0964 + 1878TIP3 H124503 3.505 1.953 0.483 -1.2617 -0.3761 1.6805 + 1878TIP3 H224504 3.386 2.044 0.508 -0.5708 1.1433 -0.3604 + 1879TIP3 OH224505 2.700 4.653 7.649 -0.2784 -0.5336 0.9061 + 1879TIP3 H124506 2.703 4.675 7.742 -0.6223 -0.9892 1.0260 + 1879TIP3 H224507 2.626 4.593 7.640 -0.0873 -0.7014 0.3829 + 1880TIP3 OH224508 6.326 4.032 7.770 0.0351 -0.0797 0.1901 + 1880TIP3 H124509 6.235 4.050 7.792 0.4469 0.4897 1.5948 + 1880TIP3 H224510 6.332 4.044 7.675 -1.1240 0.9159 0.2266 + 1881TIP3 OH224511 1.621 5.894 7.981 -0.2727 -0.3417 0.1312 + 1881TIP3 H124512 1.577 5.962 8.033 -0.5180 -0.9379 0.7140 + 1881TIP3 H224513 1.699 5.938 7.947 -2.1877 1.3518 -2.5462 + 1882TIP3 OH224514 0.357 5.596 0.874 0.1537 -0.0445 -0.0993 + 1882TIP3 H124515 0.355 5.680 0.921 0.7782 -0.2882 0.3700 + 1882TIP3 H224516 0.300 5.539 0.925 0.0616 -0.0270 -0.1833 + 1883TIP3 OH224517 4.428 4.817 8.396 -0.6361 -0.0845 0.6505 + 1883TIP3 H124518 4.514 4.804 8.358 0.7355 0.4821 3.2946 + 1883TIP3 H224519 4.377 4.859 8.327 1.6662 1.0028 -0.5041 + 1884TIP3 OH224520 4.411 5.186 7.536 -0.1092 -0.7089 0.6226 + 1884TIP3 H124521 4.422 5.261 7.594 -1.9690 0.7688 -0.8088 + 1884TIP3 H224522 4.376 5.222 7.455 1.4820 -2.8287 -1.1408 + 1885TIP3 OH224523 5.973 2.243 8.766 -0.0560 0.2682 -0.2960 + 1885TIP3 H124524 5.947 2.269 8.677 1.0805 0.0774 -0.6973 + 1885TIP3 H224525 5.991 2.149 8.760 -1.2255 -0.0300 0.4541 + 1886TIP3 OH224526 5.414 5.122 6.383 -0.2563 -0.2535 -0.1404 + 1886TIP3 H124527 5.501 5.160 6.380 -0.7945 1.0058 -0.8409 + 1886TIP3 H224528 5.406 5.074 6.301 -0.6083 0.5987 -0.6245 + 1887TIP3 OH224529 5.600 2.833 1.514 -0.0598 -0.3737 0.4880 + 1887TIP3 H124530 5.509 2.857 1.493 -0.3485 0.6692 2.6364 + 1887TIP3 H224531 5.653 2.888 1.456 -0.7716 -0.5288 -0.3373 + 1888TIP3 OH224532 0.943 0.276 7.741 -0.0356 -0.2280 0.3248 + 1888TIP3 H124533 0.939 0.289 7.836 -2.5264 -1.9750 0.5569 + 1888TIP3 H224534 0.961 0.363 7.706 -0.9772 0.8489 2.3176 + 1889TIP3 OH224535 4.135 4.985 8.464 0.2263 0.1051 -0.3608 + 1889TIP3 H124536 4.064 5.045 8.484 1.2880 0.7316 1.8012 + 1889TIP3 H224537 4.153 5.000 8.371 0.0107 2.7096 -0.0692 + 1890TIP3 OH224538 2.488 0.042 7.761 -0.4181 0.5487 0.5653 + 1890TIP3 H124539 2.451 0.095 7.691 1.1702 -0.6207 -1.2645 + 1890TIP3 H224540 2.413 -0.006 7.798 -1.1928 0.6596 -0.8125 + 1891TIP3 OH224541 1.901 2.553 9.347 -0.1642 -0.6757 -0.2990 + 1891TIP3 H124542 1.983 2.584 9.385 -0.8037 -0.4866 1.0145 + 1891TIP3 H224543 1.888 2.466 9.385 -0.4855 -0.7666 -0.6156 + 1892TIP3 OH224544 0.589 3.998 9.975 0.0649 0.4188 -0.2354 + 1892TIP3 H124545 0.574 3.974 9.884 1.9039 2.6340 -1.2381 + 1892TIP3 H224546 0.524 3.948 10.025 -1.1316 -0.6983 -2.7544 + 1893TIP3 OH224547 0.344 3.006 9.088 -0.9412 -0.1149 -0.3825 + 1893TIP3 H124548 0.270 2.955 9.120 0.9682 -3.1766 -0.5260 + 1893TIP3 H224549 0.410 2.942 9.063 1.4974 2.4252 -1.0658 + 1894TIP3 OH224550 2.547 0.730 9.094 -0.4499 0.1515 0.1998 + 1894TIP3 H124551 2.551 0.640 9.126 0.6518 -0.2764 -1.0447 + 1894TIP3 H224552 2.638 0.758 9.089 -0.6949 0.8281 -0.7732 + 1895TIP3 OH224553 3.913 4.975 0.858 -0.1380 0.6077 -0.3639 + 1895TIP3 H124554 3.976 5.047 0.858 0.2671 0.2659 -0.8994 + 1895TIP3 H224555 3.930 4.928 0.939 -0.7689 1.4159 0.2529 + 1896TIP3 OH224556 3.829 4.368 7.936 -0.2723 -0.1250 0.2920 + 1896TIP3 H124557 3.873 4.286 7.958 0.9543 0.5361 0.3750 + 1896TIP3 H224558 3.738 4.354 7.962 -0.3589 -1.8750 -0.7733 + 1897TIP3 OH224559 6.098 4.018 9.715 -0.2146 0.2561 0.0889 + 1897TIP3 H124560 6.121 3.971 9.635 -1.1655 -0.1976 0.0641 + 1897TIP3 H224561 6.010 3.987 9.737 0.2043 0.0225 1.5646 + 1898TIP3 OH224562 1.710 4.020 7.277 0.0182 0.2621 -0.0136 + 1898TIP3 H124563 1.782 4.073 7.244 -0.6386 0.8160 -0.6004 + 1898TIP3 H224564 1.632 4.073 7.261 -0.8291 -1.4111 -1.9075 + 1899TIP3 OH224565 0.514 1.038 7.759 -0.1500 0.5163 0.0337 + 1899TIP3 H124566 0.565 0.994 7.692 0.3082 0.9223 0.1115 + 1899TIP3 H224567 0.439 1.075 7.712 0.0335 0.5829 -0.2064 + 1900TIP3 OH224568 0.858 3.125 7.955 -0.1517 0.0956 0.1236 + 1900TIP3 H124569 0.891 3.077 8.031 1.7106 0.5023 -0.3869 + 1900TIP3 H224570 0.762 3.117 7.961 0.0476 -2.4265 0.8300 + 1901TIP3 OH224571 4.165 6.189 1.751 0.6984 -0.5100 0.1343 + 1901TIP3 H124572 4.244 6.169 1.802 1.2296 0.4942 -0.2584 + 1901TIP3 H224573 4.164 6.123 1.681 0.8985 -0.8554 0.4546 + 1902TIP3 OH224574 1.146 2.070 9.415 -0.6486 -1.0997 0.5546 + 1902TIP3 H124575 1.084 2.008 9.453 -1.7501 -0.0901 0.4414 + 1902TIP3 H224576 1.097 2.114 9.346 -0.2371 0.6837 1.3566 + 1903TIP3 OH224577 3.843 6.301 9.895 -0.4621 0.1213 -0.0164 + 1903TIP3 H124578 3.936 6.281 9.903 -0.6658 -1.0285 -0.3506 + 1903TIP3 H224579 3.812 6.245 9.824 -0.9751 2.0771 -1.4328 + 1904TIP3 OH224580 3.424 5.316 2.162 -0.5758 -0.0253 -0.0027 + 1904TIP3 H124581 3.468 5.281 2.085 0.0689 0.1770 0.2608 + 1904TIP3 H224582 3.338 5.274 2.162 -0.9917 0.7645 -1.4079 + 1905TIP3 OH224583 3.938 5.800 1.418 0.2455 0.1267 -0.1365 + 1905TIP3 H124584 3.844 5.806 1.405 0.1622 0.5159 0.5723 + 1905TIP3 H224585 3.976 5.862 1.355 -0.0216 0.5751 0.1398 + 1906TIP3 OH224586 1.963 4.565 0.630 -0.3454 -0.7232 0.3158 + 1906TIP3 H124587 2.013 4.484 0.622 0.5601 0.0228 -3.1048 + 1906TIP3 H224588 1.922 4.576 0.545 0.4350 2.9323 0.2576 + 1907TIP3 OH224589 0.273 4.174 1.688 -0.1437 -0.1110 -0.2403 + 1907TIP3 H124590 0.310 4.257 1.659 1.1472 -0.2549 0.8849 + 1907TIP3 H224591 0.331 4.107 1.650 -0.9669 -0.4928 -0.8517 + 1908TIP3 OH224592 0.258 6.188 7.969 -0.5488 0.1017 0.2558 + 1908TIP3 H124593 0.335 6.232 8.005 0.5428 -2.1977 0.8925 + 1908TIP3 H224594 0.186 6.213 8.027 0.1456 0.6292 0.9011 + 1909TIP3 OH224595 1.587 4.793 7.325 0.0450 -0.1036 -0.0159 + 1909TIP3 H124596 1.524 4.821 7.259 1.0858 1.1731 -0.5190 + 1909TIP3 H224597 1.672 4.796 7.280 0.4781 -2.0051 0.5658 + 1910TIP3 OH224598 0.111 1.336 7.422 -0.0851 0.3896 0.3502 + 1910TIP3 H124599 0.083 1.249 7.394 -0.9019 -0.1738 2.7172 + 1910TIP3 H224600 0.089 1.393 7.349 -1.9333 -0.9932 -0.2378 + 1911TIP3 OH224601 5.082 3.623 0.062 0.6120 -0.6916 -0.4780 + 1911TIP3 H124602 5.107 3.564 -0.009 -2.6053 -0.5201 -1.9094 + 1911TIP3 H224603 5.003 3.584 0.099 1.0745 0.3031 1.7240 + 1912TIP3 OH224604 2.913 4.900 2.048 -0.0812 0.0350 0.4784 + 1912TIP3 H124605 2.925 4.855 2.132 0.0511 1.5549 1.3272 + 1912TIP3 H224606 2.979 4.862 1.990 -0.8501 -1.7664 0.7244 + 1913TIP3 OH224607 0.610 3.878 0.698 -0.0107 0.0276 -0.1922 + 1913TIP3 H124608 0.661 3.939 0.751 -3.6968 1.9896 1.4725 + 1913TIP3 H224609 0.594 3.924 0.616 -0.6466 0.2877 0.0648 + 1914TIP3 OH224610 6.551 4.033 8.570 0.0802 -0.4804 0.0491 + 1914TIP3 H124611 6.585 4.008 8.656 0.3532 -1.0132 -0.2080 + 1914TIP3 H224612 6.598 4.114 8.548 0.8352 -0.9356 -0.0765 + 1915TIP3 OH224613 6.406 6.078 7.791 -0.3604 -0.4072 0.4576 + 1915TIP3 H124614 6.417 6.099 7.698 -0.1974 -0.5281 0.4487 + 1915TIP3 H224615 6.452 6.148 7.837 -0.3497 -0.4056 0.4444 + 1916TIP3 OH224616 1.300 0.505 0.006 0.1413 0.5545 -0.1977 + 1916TIP3 H124617 1.271 0.503 0.097 0.1986 -1.0969 -0.1751 + 1916TIP3 H224618 1.319 0.597 -0.012 -3.5813 1.5693 0.2617 + 1917TIP3 OH224619 5.033 5.958 0.165 0.5989 -0.0047 0.3602 + 1917TIP3 H124620 4.947 5.967 0.124 0.5403 -1.6302 0.0547 + 1917TIP3 H224621 5.019 5.896 0.237 0.8448 2.2476 2.4747 + 1918TIP3 OH224622 1.298 5.921 8.063 -0.2835 0.3727 0.4401 + 1918TIP3 H124623 1.372 5.901 8.121 0.4096 0.3395 -0.4368 + 1918TIP3 H224624 1.311 5.863 7.988 -1.0570 0.5598 0.1595 + 1919TIP3 OH224625 0.984 5.879 9.477 0.3869 -0.2676 -0.3136 + 1919TIP3 H124626 0.992 5.936 9.400 -0.4999 -1.3776 -1.2728 + 1919TIP3 H224627 0.901 5.905 9.517 0.8627 0.3288 0.2943 + 1920TIP3 OH224628 3.052 4.397 1.991 0.0070 -0.2580 0.0268 + 1920TIP3 H124629 3.044 4.302 1.990 0.2282 -0.2861 0.6703 + 1920TIP3 H224630 3.041 4.423 1.899 2.2113 -1.0963 -0.5435 + 1921TIP3 OH224631 1.742 5.031 8.776 -0.0807 0.0196 -0.2101 + 1921TIP3 H124632 1.742 5.079 8.859 -0.2460 0.7400 -0.6111 + 1921TIP3 H224633 1.654 4.996 8.767 -0.7799 1.8512 -1.1184 + 1922TIP3 OH224634 6.341 1.091 2.442 0.5015 -0.6032 0.4142 + 1922TIP3 H124635 6.253 1.110 2.409 0.4438 1.7037 1.7295 + 1922TIP3 H224636 6.327 1.027 2.512 -0.0658 -0.6343 0.2769 + 1923TIP3 OH224637 1.151 3.505 9.268 -0.0883 -0.3692 -0.9981 + 1923TIP3 H124638 1.141 3.464 9.354 -1.7840 1.5364 -0.2165 + 1923TIP3 H224639 1.232 3.468 9.233 -0.1057 -2.2696 0.7857 + 1924TIP3 OH224640 5.036 3.551 9.601 -0.7806 0.3989 0.0010 + 1924TIP3 H124641 4.999 3.466 9.581 1.2048 -0.3910 -0.5587 + 1924TIP3 H224642 5.062 3.545 9.693 0.8266 -0.2420 -0.4506 + 1925TIP3 OH224643 0.877 0.651 0.048 -0.6306 0.5078 -0.4831 + 1925TIP3 H124644 0.893 0.619 -0.041 -1.8493 1.8336 -1.2039 + 1925TIP3 H224645 0.860 0.744 0.037 -0.4710 0.7531 1.1981 + 1926TIP3 OH224646 5.485 1.353 6.954 0.0823 -0.1539 -0.4713 + 1926TIP3 H124647 5.443 1.388 7.033 -0.2966 -0.6856 -0.4315 + 1926TIP3 H224648 5.458 1.413 6.884 0.3477 0.2672 -0.2148 + 1927TIP3 OH224649 6.596 3.792 9.291 -0.0038 -0.0566 0.5292 + 1927TIP3 H124650 6.611 3.866 9.349 0.1810 -0.8208 1.4955 + 1927TIP3 H224651 6.503 3.798 9.268 0.2089 0.9363 -0.0736 + 1928TIP3 OH224652 5.893 4.899 8.521 -0.0592 0.3186 0.2558 + 1928TIP3 H124653 5.838 4.855 8.456 1.0037 -0.4983 -0.1188 + 1928TIP3 H224654 5.851 4.878 8.605 -0.4709 -0.0614 -0.0398 + 1929TIP3 OH224655 0.402 6.361 7.139 0.2293 -0.2285 -0.6688 + 1929TIP3 H124656 0.486 6.337 7.178 0.2376 -1.0982 -1.1901 + 1929TIP3 H224657 0.425 6.394 7.052 0.2257 1.8429 0.0645 + 1930TIP3 OH224658 1.659 3.752 6.690 0.2687 -0.0526 -0.3307 + 1930TIP3 H124659 1.670 3.815 6.619 1.5564 -0.7035 -0.7276 + 1930TIP3 H224660 1.662 3.667 6.647 0.9389 -0.4557 0.4857 + 1931TIP3 OH224661 5.072 0.670 0.992 -0.2033 -0.8743 0.2498 + 1931TIP3 H124662 5.041 0.702 1.076 -0.5937 0.4917 -0.3790 + 1931TIP3 H224663 5.029 0.585 0.981 -1.0489 -0.5400 0.9132 + 1932TIP3 OH224664 0.327 5.933 0.253 -0.4213 -0.0389 0.5501 + 1932TIP3 H124665 0.237 5.902 0.264 0.0750 -1.9354 -0.2093 + 1932TIP3 H224666 0.340 5.935 0.158 0.6182 -0.7991 0.6519 + 1933TIP3 OH224667 6.542 3.675 1.827 -0.7016 0.2502 0.6999 + 1933TIP3 H124668 6.524 3.589 1.789 -0.3499 0.3626 0.2726 + 1933TIP3 H224669 6.488 3.678 1.906 -1.2603 -0.0862 0.3414 + 1934TIP3 OH224670 2.666 6.345 2.193 0.0742 0.1839 0.0194 + 1934TIP3 H124671 2.586 6.329 2.244 0.7397 0.5082 1.2136 + 1934TIP3 H224672 2.724 6.273 2.217 -0.1422 -0.5248 -1.4980 + 1935TIP3 OH224673 0.622 4.821 9.096 0.5468 -0.0127 1.0884 + 1935TIP3 H124674 0.678 4.837 9.172 -0.4139 -0.0368 1.8208 + 1935TIP3 H224675 0.548 4.881 9.108 0.2892 -0.1546 0.2703 + 1936TIP3 OH224676 1.213 4.355 0.037 -0.1008 0.0744 -0.5375 + 1936TIP3 H124677 1.139 4.297 0.016 -0.1535 -1.4321 2.9429 + 1936TIP3 H224678 1.195 4.383 0.127 2.0361 2.2466 -0.7072 + 1937TIP3 OH224679 1.428 1.861 0.112 0.2019 0.0719 0.9574 + 1937TIP3 H124680 1.387 1.918 0.048 0.0643 -0.6265 0.4188 + 1937TIP3 H224681 1.364 1.793 0.129 0.7061 -0.4200 0.9253 + 1938TIP3 OH224682 1.327 3.231 0.413 -0.3010 0.2103 -0.0128 + 1938TIP3 H124683 1.282 3.199 0.492 0.6299 -0.4947 0.2456 + 1938TIP3 H224684 1.367 3.153 0.375 -1.2696 0.4257 -1.5555 + 1939TIP3 OH224685 2.272 4.856 1.216 -0.1098 0.0838 -0.0628 + 1939TIP3 H124686 2.361 4.840 1.246 -0.4047 -2.3035 -0.2181 + 1939TIP3 H224687 2.223 4.877 1.296 -0.1423 -2.5609 0.7079 + 1940TIP3 OH224688 5.566 2.969 0.409 0.2057 -0.0211 -0.2983 + 1940TIP3 H124689 5.487 3.003 0.450 0.0052 -1.4401 0.5404 + 1940TIP3 H224690 5.593 3.038 0.348 -1.3030 0.7491 -0.1289 + 1941TIP3 OH224691 3.323 5.070 2.409 0.6260 -0.4266 -0.9823 + 1941TIP3 H124692 3.305 5.050 2.501 1.6779 -0.8262 -0.8459 + 1941TIP3 H224693 3.245 5.042 2.363 -0.8386 1.7911 0.0044 + 1942TIP3 OH224694 1.939 4.141 7.965 -0.0867 -0.7075 -0.1554 + 1942TIP3 H124695 1.894 4.200 7.905 -1.2399 0.8662 2.0855 + 1942TIP3 H224696 2.029 4.172 7.968 -0.6406 0.9483 0.8749 + 1943TIP3 OH224697 3.019 3.622 2.066 -0.0344 0.1351 -0.7651 + 1943TIP3 H124698 3.096 3.606 2.120 -0.6816 -0.6263 -0.0219 + 1943TIP3 H224699 2.967 3.542 2.075 0.2038 -0.3718 -3.1850 + 1944TIP3 OH224700 4.343 6.665 9.840 0.0199 -0.1754 0.3625 + 1944TIP3 H124701 4.283 6.695 9.772 -0.2657 0.6602 0.9756 + 1944TIP3 H224702 4.287 6.636 9.912 0.3313 -0.4604 0.4969 + 1945TIP3 OH224703 6.018 2.307 9.945 -0.0381 0.4468 -0.4405 + 1945TIP3 H124704 6.023 2.390 9.992 -2.0344 -0.1683 0.9529 + 1945TIP3 H224705 6.096 2.259 9.972 0.1823 1.1353 0.1727 + 1946TIP3 OH224706 1.929 4.773 7.457 -0.7852 -0.0336 0.3700 + 1946TIP3 H124707 1.982 4.701 7.422 -1.9524 0.0660 -1.7310 + 1946TIP3 H224708 1.859 4.731 7.507 0.1205 -0.2154 1.5410 + 1947TIP3 OH224709 4.790 4.118 9.792 -0.1361 0.2307 0.0669 + 1947TIP3 H124710 4.801 4.125 9.887 1.0011 -1.2677 0.0784 + 1947TIP3 H224711 4.775 4.208 9.763 3.2842 1.3292 1.2316 + 1948TIP3 OH224712 1.795 1.036 1.108 -0.3697 -0.0666 0.1670 + 1948TIP3 H124713 1.808 1.130 1.119 0.5148 -0.2496 0.8212 + 1948TIP3 H224714 1.717 1.016 1.159 -0.8320 0.3744 -0.3482 + 1949TIP3 OH224715 0.799 5.061 7.916 -0.2283 0.5972 -0.4210 + 1949TIP3 H124716 0.798 5.012 7.834 0.5665 -1.1028 0.5383 + 1949TIP3 H224717 0.757 5.003 7.980 -0.9331 1.9286 0.3697 + 1950TIP3 OH224718 1.576 2.539 8.672 0.4000 -0.1511 -0.0493 + 1950TIP3 H124719 1.541 2.586 8.597 -0.0075 -0.0489 0.2018 + 1950TIP3 H224720 1.622 2.605 8.723 0.3430 -0.1439 -0.0072 + 1951TIP3 OH224721 4.671 1.911 9.819 0.1675 0.0335 -0.0131 + 1951TIP3 H124722 4.763 1.935 9.806 -0.0537 0.1149 -1.7467 + 1951TIP3 H224723 4.670 1.816 9.809 -0.0049 0.0922 -0.6104 + 1952TIP3 OH224724 1.285 1.400 2.396 -0.3394 0.1892 0.0233 + 1952TIP3 H124725 1.319 1.359 2.476 -0.2398 -0.5171 -0.3758 + 1952TIP3 H224726 1.288 1.331 2.331 -0.0275 0.8795 -0.7098 + 1953TIP3 OH224727 6.025 6.290 2.338 0.3083 0.3180 -0.4788 + 1953TIP3 H124728 6.121 6.288 2.335 0.6260 1.8720 2.8749 + 1953TIP3 H224729 6.001 6.208 2.382 0.2338 0.5074 -0.1624 + 1954TIP3 OH224730 2.146 4.197 1.592 0.3594 -0.7625 -0.0985 + 1954TIP3 H124731 2.098 4.180 1.673 -1.1673 -1.2770 -1.0808 + 1954TIP3 H224732 2.238 4.190 1.617 -0.0388 0.3993 1.8654 + 1955TIP3 OH224733 1.253 2.504 2.104 -0.3988 0.4201 -0.2332 + 1955TIP3 H124734 1.208 2.530 2.024 0.3456 0.3128 -0.7005 + 1955TIP3 H224735 1.313 2.435 2.076 -0.7118 -0.1834 0.5750 + 1956TIP3 OH224736 5.689 1.135 6.953 -0.0092 0.2622 0.7960 + 1956TIP3 H124737 5.762 1.197 6.952 0.6455 -0.3504 -3.0547 + 1956TIP3 H224738 5.611 1.189 6.939 0.0906 0.5680 1.3824 + 1957TIP3 OH224739 6.485 3.916 9.858 0.3715 -0.1166 -0.1523 + 1957TIP3 H124740 6.457 3.861 9.785 -1.2512 -0.1762 0.4783 + 1957TIP3 H224741 6.453 3.870 9.936 0.1021 1.0626 0.4568 + 1958TIP3 OH224742 2.745 6.596 8.162 0.6630 -0.5090 -0.1638 + 1958TIP3 H124743 2.723 6.520 8.109 0.0688 -0.8800 0.5868 + 1958TIP3 H224744 2.783 6.659 8.101 1.1435 -1.3996 -0.7960 + 1959TIP3 OH224745 5.364 3.280 8.797 -0.1083 -0.3553 0.2957 + 1959TIP3 H124746 5.322 3.216 8.739 -0.5324 0.1025 0.0827 + 1959TIP3 H224747 5.458 3.270 8.780 -0.2507 0.3779 -1.1504 + 1960TIP3 OH224748 1.167 4.334 9.486 -0.5783 -0.0636 -0.0160 + 1960TIP3 H124749 1.117 4.304 9.563 -2.3633 -1.0983 -1.4788 + 1960TIP3 H224750 1.104 4.384 9.435 1.0682 2.1402 -0.0177 + 1961TIP3 OH224751 3.093 4.646 9.996 0.2217 0.4408 0.5359 + 1961TIP3 H124752 3.118 4.554 10.005 -0.0835 0.1816 -0.9384 + 1961TIP3 H224753 3.154 4.693 10.053 -0.5135 -0.7640 2.4169 + 1962TIP3 OH224754 5.847 3.239 0.269 0.0493 0.7328 -0.7984 + 1962TIP3 H124755 5.855 3.296 0.192 -1.4036 0.5329 -1.1218 + 1962TIP3 H224756 5.792 3.288 0.330 0.3291 0.4499 -0.3137 + 1963TIP3 OH224757 5.070 0.413 8.067 -0.3849 0.0617 -0.0730 + 1963TIP3 H124758 5.071 0.318 8.060 -0.4575 0.0098 0.5190 + 1963TIP3 H224759 4.992 0.433 8.118 -0.7859 0.4943 -0.8438 + 1964TIP3 OH224760 2.338 3.485 8.479 0.1759 -0.0235 0.5206 + 1964TIP3 H124761 2.266 3.426 8.454 -0.3277 0.1892 1.4314 + 1964TIP3 H224762 2.417 3.435 8.459 -0.2417 -0.8583 0.8814 + 1965TIP3 OH224763 5.151 4.160 2.686 -0.0558 0.2451 -0.5046 + 1965TIP3 H124764 5.099 4.082 2.704 0.2150 0.1334 -0.1938 + 1965TIP3 H224765 5.124 4.188 2.599 -1.4165 0.8122 0.0659 + 1966TIP3 OH224766 1.036 3.357 1.417 -0.1724 -0.3321 -0.4435 + 1966TIP3 H124767 1.040 3.345 1.512 -0.7448 1.5700 -0.1269 + 1966TIP3 H224768 0.988 3.281 1.385 0.8197 -1.4732 0.6622 + 1967TIP3 OH224769 4.715 5.071 2.299 0.0767 0.2082 0.1891 + 1967TIP3 H124770 4.683 5.154 2.264 0.9186 0.4340 -0.0591 + 1967TIP3 H224771 4.766 5.032 2.228 -0.1121 -0.4173 0.3850 + 1968TIP3 OH224772 4.160 2.054 8.988 -0.0880 0.3641 -0.2900 + 1968TIP3 H124773 4.080 2.108 8.986 -1.1536 -1.1559 -0.2608 + 1968TIP3 H224774 4.161 2.016 9.075 0.9109 0.6703 -0.1528 + 1969TIP3 OH224775 1.026 5.805 6.836 0.4925 -0.0820 -0.1841 + 1969TIP3 H124776 0.937 5.809 6.800 0.5843 0.8096 -0.3328 + 1969TIP3 H224777 1.027 5.726 6.890 -1.2172 1.3044 2.0028 + 1970TIP3 OH224778 4.617 3.246 9.638 0.1972 0.1955 0.3594 + 1970TIP3 H124779 4.586 3.158 9.617 -1.1829 0.9247 -0.7849 + 1970TIP3 H224780 4.689 3.231 9.700 0.6787 -1.7843 -0.5687 + 1971TIP3 OH224781 6.356 5.900 0.164 -0.3615 -0.0547 0.2616 + 1971TIP3 H124782 6.264 5.905 0.188 -0.7805 -1.1013 -0.9685 + 1971TIP3 H224783 6.398 5.852 0.235 -1.7761 -4.1525 -1.3820 + 1972TIP3 OH224784 6.281 1.422 1.297 0.0948 0.0702 -0.1748 + 1972TIP3 H124785 6.373 1.446 1.312 -0.2444 3.2005 -2.1656 + 1972TIP3 H224786 6.277 1.403 1.203 -1.2496 -0.3508 -0.0471 + 1973TIP3 OH224787 3.188 2.128 7.504 -0.4818 0.4344 1.0510 + 1973TIP3 H124788 3.230 2.202 7.550 1.2974 0.9443 -1.1888 + 1973TIP3 H224789 3.240 2.118 7.424 -2.6320 -1.2350 -0.2209 + 1974TIP3 OH224790 4.883 2.634 8.393 0.2228 0.4160 -0.2397 + 1974TIP3 H124791 4.914 2.625 8.303 1.4189 0.1679 0.1712 + 1974TIP3 H224792 4.956 2.676 8.439 -0.1680 0.0701 0.7274 + 1975TIP3 OH224793 1.199 3.798 8.196 0.3674 -0.2098 0.0795 + 1975TIP3 H124794 1.194 3.887 8.162 2.3212 -0.2068 -0.2953 + 1975TIP3 H224795 1.285 3.766 8.169 -0.3875 -2.3240 -0.0495 + 1976TIP3 OH224796 5.498 3.303 9.667 0.0880 0.1059 -0.0631 + 1976TIP3 H124797 5.438 3.269 9.600 2.5322 0.3581 -2.5241 + 1976TIP3 H224798 5.557 3.230 9.685 0.5559 0.6150 0.4920 + 1977TIP3 OH224799 2.239 6.031 2.248 -0.0675 0.4822 0.6481 + 1977TIP3 H124800 2.229 6.087 2.171 -0.7827 0.5110 0.7572 + 1977TIP3 H224801 2.227 5.942 2.215 2.4524 0.2503 0.2162 + 1978TIP3 OH224802 6.650 5.785 0.679 -0.7367 0.2386 0.3266 + 1978TIP3 H124803 6.739 5.813 0.703 -0.0785 -0.3777 -1.2342 + 1978TIP3 H224804 6.628 5.840 0.604 -1.0181 -0.7017 -0.2902 + 1979TIP3 OH224805 1.371 0.630 0.962 0.3467 0.5653 -0.0859 + 1979TIP3 H124806 1.443 0.567 0.955 0.1122 0.1151 1.2245 + 1979TIP3 H224807 1.293 0.579 0.938 -0.0339 -0.1057 2.2706 + 1980TIP3 OH224808 2.987 4.572 9.545 -0.0895 -0.3086 0.0927 + 1980TIP3 H124809 3.004 4.648 9.600 -0.9025 0.2947 -0.4737 + 1980TIP3 H224810 2.893 4.577 9.525 -0.0983 -1.3108 -0.1699 + 1981TIP3 OH224811 3.361 5.005 8.648 -0.0106 -0.1704 0.2239 + 1981TIP3 H124812 3.454 4.982 8.647 0.4275 1.3196 1.7663 + 1981TIP3 H224813 3.345 5.040 8.560 0.8886 -0.4386 -0.0672 + 1982TIP3 OH224814 5.521 3.472 2.400 -0.1674 0.3121 -0.1371 + 1982TIP3 H124815 5.582 3.421 2.347 0.5110 -0.4761 1.3290 + 1982TIP3 H224816 5.514 3.556 2.356 -0.2465 -0.5637 -1.8812 + 1983TIP3 OH224817 3.478 0.828 6.704 0.2573 0.0954 -0.1317 + 1983TIP3 H124818 3.397 0.794 6.666 -0.9487 0.5954 1.8341 + 1983TIP3 H224819 3.543 0.815 6.636 -0.8509 -2.9156 -0.7962 + 1984TIP3 OH224820 3.619 1.114 0.176 -0.5898 0.7841 0.3823 + 1984TIP3 H124821 3.569 1.159 0.108 -1.1698 -0.3819 0.0144 + 1984TIP3 H224822 3.553 1.090 0.241 -0.7318 -1.5949 -0.5447 + 1985TIP3 OH224823 5.960 0.214 0.419 0.0377 0.1766 -0.2721 + 1985TIP3 H124824 5.897 0.171 0.477 -1.0560 -0.0591 -1.5777 + 1985TIP3 H224825 6.010 0.142 0.380 -2.1963 -0.1210 -2.9216 + 1986TIP3 OH224826 3.511 1.985 2.535 -0.2067 0.2291 -0.7151 + 1986TIP3 H124827 3.458 1.921 2.583 -0.3307 -0.1398 -1.3286 + 1986TIP3 H224828 3.531 2.053 2.599 2.3969 -1.8063 0.8787 + 1987TIP3 OH224829 1.583 5.548 0.882 -0.0386 -0.3589 0.2791 + 1987TIP3 H124830 1.640 5.587 0.816 -0.9929 0.4999 -0.0763 + 1987TIP3 H224831 1.506 5.605 0.884 -0.2396 -0.6210 1.8184 + 1988TIP3 OH224832 1.637 3.516 2.288 0.0306 0.4539 0.0104 + 1988TIP3 H124833 1.714 3.545 2.338 0.8576 0.6530 -1.3197 + 1988TIP3 H224834 1.565 3.568 2.323 0.2694 -0.4632 2.0054 + 1989TIP3 OH224835 1.846 1.760 1.211 0.1467 0.2058 -0.4004 + 1989TIP3 H124836 1.875 1.851 1.206 -0.4697 0.4138 -0.2606 + 1989TIP3 H224837 1.903 1.714 1.149 1.2581 0.4674 0.3917 + 1990TIP3 OH224838 5.373 0.446 2.250 -0.4516 -0.7996 -0.2274 + 1990TIP3 H124839 5.414 0.362 2.269 -0.6373 -0.9186 -0.3519 + 1990TIP3 H224840 5.412 0.474 2.167 -0.8084 -1.0334 -0.4746 + 1991TIP3 OH224841 4.156 4.096 8.049 0.7856 0.6046 0.9584 + 1991TIP3 H124842 4.230 4.114 7.991 0.0899 1.7296 0.3868 + 1991TIP3 H224843 4.190 4.033 8.112 1.1578 -1.8351 -1.4950 + 1992TIP3 OH224844 5.654 3.110 7.878 -0.4081 -0.2474 0.0290 + 1992TIP3 H124845 5.725 3.164 7.913 0.5001 -0.5283 -1.3058 + 1992TIP3 H224846 5.676 3.097 7.786 -1.7402 -1.0924 -0.2092 + 1993TIP3 OH224847 6.311 2.466 1.849 0.1015 0.0283 0.4985 + 1993TIP3 H124848 6.392 2.507 1.818 -0.1594 0.2483 0.0968 + 1993TIP3 H224849 6.285 2.519 1.924 1.0183 -0.8201 1.4529 + 1994TIP3 OH224850 6.143 1.668 1.428 0.4937 -0.1362 0.2550 + 1994TIP3 H124851 6.102 1.582 1.438 -0.6857 0.0909 -1.9912 + 1994TIP3 H224852 6.237 1.650 1.423 0.4688 -1.0142 2.0857 + 1995TIP3 OH224853 6.201 2.038 1.953 -0.4283 -0.4892 -0.1068 + 1995TIP3 H124854 6.195 2.129 1.984 1.0339 -0.3846 -0.0832 + 1995TIP3 H224855 6.272 2.000 2.005 0.6628 -0.9253 -1.8717 + 1996TIP3 OH224856 1.792 4.915 2.413 0.4083 0.2588 -0.8552 + 1996TIP3 H124857 1.777 4.934 2.506 0.2508 -1.2484 -0.5460 + 1996TIP3 H224858 1.756 4.990 2.367 0.2107 0.8915 0.2969 + 1997TIP3 OH224859 5.756 0.029 0.462 -0.5228 -0.4263 0.4810 + 1997TIP3 H124860 5.690 0.001 0.526 -1.3570 -2.1009 -1.0307 + 1997TIP3 H224861 5.706 0.051 0.383 0.5363 0.9770 0.1494 + 1998TIP3 OH224862 1.565 6.119 1.847 0.0337 0.2810 -0.9126 + 1998TIP3 H124863 1.496 6.178 1.815 1.5958 2.4202 -0.5211 + 1998TIP3 H224864 1.545 6.108 1.940 0.3905 1.1717 -0.7233 + 1999TIP3 OH224865 0.783 6.527 1.080 -0.3739 0.2243 0.0265 + 1999TIP3 H124866 0.835 6.607 1.086 1.1364 -0.8097 3.0146 + 1999TIP3 H224867 0.693 6.555 1.097 -0.4729 1.6999 -2.5956 + 2000TIP3 OH224868 4.440 4.972 1.916 -0.8416 0.0732 -0.5501 + 2000TIP3 H124869 4.440 5.067 1.914 -0.8282 0.0712 -0.7687 + 2000TIP3 H224870 4.353 4.947 1.884 -1.0223 0.0142 -0.0262 + 2001TIP3 OH224871 4.016 3.906 1.197 0.4230 0.0793 0.1596 + 2001TIP3 H124872 4.104 3.870 1.212 0.9433 1.1548 -0.2096 + 2001TIP3 H224873 3.963 3.870 1.268 0.3715 -3.0582 -1.2941 + 2002TIP3 OH224874 1.576 6.308 7.254 -0.1230 -0.4121 0.0835 + 2002TIP3 H124875 1.644 6.365 7.217 -0.5976 1.3356 1.7506 + 2002TIP3 H224876 1.602 6.296 7.345 0.1463 -3.2604 -0.2889 + 2003TIP3 OH224877 4.931 3.429 7.608 -0.1015 0.6100 0.1079 + 2003TIP3 H124878 4.941 3.433 7.513 -1.3924 -0.3152 -0.0993 + 2003TIP3 H224879 4.993 3.361 7.636 0.3880 0.9890 -0.0429 + 2004TIP3 OH224880 4.898 2.449 1.059 0.1304 -0.0619 -0.2135 + 2004TIP3 H124881 4.819 2.398 1.042 -0.7110 0.5035 1.7594 + 2004TIP3 H224882 4.890 2.524 1.000 -1.7586 0.9156 1.1858 + 2005TIP3 OH224883 5.051 2.463 0.438 -0.0930 -0.2327 -0.3232 + 2005TIP3 H124884 5.131 2.486 0.389 0.1061 0.5042 0.3345 + 2005TIP3 H224885 5.062 2.370 0.458 1.0103 0.0514 0.4961 + 2006TIP3 OH224886 5.093 3.401 1.199 -0.1016 0.4019 -0.0447 + 2006TIP3 H124887 5.152 3.456 1.147 -0.6428 0.8266 -0.2093 + 2006TIP3 H224888 5.114 3.424 1.290 0.1879 0.3405 -0.0934 + 2007TIP3 OH224889 6.620 4.893 1.137 0.1032 -0.0547 -0.0785 + 2007TIP3 H124890 6.683 4.830 1.170 -0.4427 -0.3311 0.4659 + 2007TIP3 H224891 6.572 4.846 1.069 -1.3720 -0.7835 1.4074 + 2008TIP3 OH224892 0.953 0.671 2.412 -0.3386 0.0007 0.0613 + 2008TIP3 H124893 0.865 0.709 2.417 -0.5822 -0.5676 0.2241 + 2008TIP3 H224894 0.938 0.576 2.412 0.2464 -0.0977 -0.4902 + 2009TIP3 OH224895 4.582 3.875 1.388 -0.6624 0.0522 0.2597 + 2009TIP3 H124896 4.516 3.884 1.457 -1.6292 3.5662 -0.8968 + 2009TIP3 H224897 4.666 3.886 1.432 -0.9515 -1.6002 1.3292 + 2010TIP3 OH224898 2.322 1.239 0.283 0.4599 0.1092 0.4363 + 2010TIP3 H124899 2.305 1.328 0.314 -2.2580 0.6033 -2.0780 + 2010TIP3 H224900 2.237 1.205 0.257 1.9248 -1.5562 -2.8711 + 2011TIP3 OH224901 1.690 2.378 9.702 0.4405 -0.1200 -0.2112 + 2011TIP3 H124902 1.750 2.398 9.774 -1.6394 -1.8051 2.1582 + 2011TIP3 H224903 1.642 2.459 9.688 0.4340 0.0673 0.7870 + 2012TIP3 OH224904 0.439 3.568 0.452 -0.2368 0.3082 -0.1139 + 2012TIP3 H124905 0.430 3.487 0.403 -1.8149 0.4262 -0.0593 + 2012TIP3 H224906 0.407 3.547 0.540 -0.1788 0.8603 0.0429 + 2013TIP3 OH224907 3.470 4.480 0.134 -0.5154 -0.2810 0.4018 + 2013TIP3 H124908 3.518 4.529 0.201 -0.9497 0.9095 -0.1342 + 2013TIP3 H224909 3.480 4.389 0.160 0.6307 0.0504 1.2272 + 2014TIP3 OH224910 5.243 0.738 7.739 -0.0172 -0.3745 0.3079 + 2014TIP3 H124911 5.236 0.695 7.824 -0.6883 -1.6501 -0.3618 + 2014TIP3 H224912 5.170 0.800 7.737 -0.2878 -0.6858 0.4741 + 2015TIP3 OH224913 2.156 3.867 8.248 -0.6817 0.6938 -0.0640 + 2015TIP3 H124914 2.201 3.932 8.192 -1.6033 0.6202 -0.9314 + 2015TIP3 H224915 2.083 3.837 8.194 -2.7519 1.9856 1.8481 + 2016TIP3 OH224916 6.700 0.460 2.455 0.5951 0.2252 0.6643 + 2016TIP3 H124917 6.691 0.451 2.550 -0.9628 0.6416 0.5907 + 2016TIP3 H224918 6.655 0.542 2.434 -0.6597 -0.7427 -0.6238 + 2017TIP3 OH224919 2.903 4.634 2.623 -0.8200 -0.3036 -0.3222 + 2017TIP3 H124920 2.927 4.725 2.609 0.4227 -0.4470 0.6214 + 2017TIP3 H224921 2.922 4.591 2.540 -0.3982 0.1175 -0.4514 + 2018TIP3 OH224922 5.309 3.160 0.344 -0.3407 -0.2977 -0.4603 + 2018TIP3 H124923 5.352 3.208 0.415 -0.9056 -0.4602 -0.0027 + 2018TIP3 H224924 5.348 3.196 0.264 -0.6536 0.8271 -0.1253 + 2019TIP3 OH224925 3.730 0.477 9.128 -0.1079 0.1720 -0.3481 + 2019TIP3 H124926 3.738 0.482 9.223 0.0715 1.5708 -0.4064 + 2019TIP3 H224927 3.816 0.503 9.095 -0.0726 -0.6033 -0.8997 + 2020TIP3 OH224928 2.755 1.585 2.673 -0.7242 0.3768 0.8236 + 2020TIP3 H124929 2.659 1.579 2.676 -0.7124 0.2200 0.9317 + 2020TIP3 H224930 2.775 1.613 2.584 -0.6998 -2.9514 -0.3499 + 2021TIP3 OH224931 1.185 1.585 0.737 -0.6236 0.1736 0.0550 + 2021TIP3 H124932 1.199 1.509 0.793 2.8489 0.5182 -0.1043 + 2021TIP3 H224933 1.123 1.640 0.784 1.4455 0.0334 3.1860 + 2022TIP3 OH224934 0.051 3.593 7.599 0.1267 -0.3530 0.4149 + 2022TIP3 H124935 0.104 3.532 7.650 0.9115 0.5184 0.6705 + 2022TIP3 H224936 0.100 3.604 7.517 0.7569 0.9858 0.9243 + 2023TIP3 OH224937 2.258 5.524 8.263 -0.2179 -0.0477 -0.3715 + 2023TIP3 H124938 2.278 5.581 8.189 -1.0841 -0.9783 -1.3628 + 2023TIP3 H224939 2.165 5.504 8.254 -0.7913 1.1277 1.9314 + 2024TIP3 OH224940 0.516 3.302 0.353 0.0100 0.2892 0.0007 + 2024TIP3 H124941 0.533 3.273 0.442 0.3905 -1.6329 -0.6698 + 2024TIP3 H224942 0.557 3.237 0.297 0.2426 1.7335 -1.6102 + 2025TIP3 OH224943 5.062 5.906 7.894 -0.4353 -0.3979 -0.1348 + 2025TIP3 H124944 4.988 5.961 7.920 -1.0718 -0.8733 -0.8966 + 2025TIP3 H224945 5.107 5.957 7.826 -0.2407 -0.2448 0.1072 + 2026TIP3 OH224946 0.520 2.085 0.999 0.7710 -0.0070 -0.2676 + 2026TIP3 H124947 0.488 2.017 0.940 0.5770 -0.2920 0.1614 + 2026TIP3 H224948 0.521 2.164 0.945 2.5512 -0.6343 -1.2507 + 2027TIP3 OH224949 3.146 5.665 2.072 0.2831 -0.2027 -0.1777 + 2027TIP3 H124950 3.146 5.587 2.016 2.6794 -0.0108 -0.5328 + 2027TIP3 H224951 3.077 5.720 2.036 0.0111 -1.2236 -1.2828 + 2028TIP3 OH224952 0.597 5.065 7.484 0.6157 0.6574 0.2724 + 2028TIP3 H124953 0.680 5.047 7.440 -0.3756 -3.0605 -0.4514 + 2028TIP3 H224954 0.532 5.068 7.413 -0.1859 0.7895 0.9962 + 2029TIP3 OH224955 6.647 3.640 1.501 -0.5368 0.2707 0.0492 + 2029TIP3 H124956 6.713 3.571 1.505 0.3218 1.0475 -0.2758 + 2029TIP3 H224957 6.563 3.594 1.503 0.0114 -0.8445 -1.2704 + 2030TIP3 OH224958 2.043 0.848 2.318 0.6658 0.0198 -0.4439 + 2030TIP3 H124959 2.078 0.785 2.382 -1.1246 -0.6730 -0.0960 + 2030TIP3 H224960 1.998 0.914 2.372 -1.3949 -0.9002 -0.9578 + 2031TIP3 OH224961 1.925 1.508 2.309 -0.0467 0.1410 -0.2716 + 2031TIP3 H124962 1.966 1.422 2.314 0.1033 0.2331 0.0831 + 2031TIP3 H224963 1.927 1.530 2.216 -0.1110 -0.2515 -0.3660 + 2032TIP3 OH224964 0.319 1.405 0.795 0.3135 -0.3492 -0.1996 + 2032TIP3 H124965 0.275 1.352 0.861 -0.2747 -0.5338 -0.7389 + 2032TIP3 H224966 0.410 1.374 0.797 0.5021 0.2105 1.0871 + 2033TIP3 OH224967 6.017 4.131 1.921 -0.2294 0.3529 0.1584 + 2033TIP3 H124968 6.060 4.217 1.927 0.9897 -0.2201 -0.1734 + 2033TIP3 H224969 5.933 4.144 1.967 0.2406 1.5181 0.7526 + 2034TIP3 OH224970 2.386 4.345 6.459 0.3185 0.3373 -0.2029 + 2034TIP3 H124971 2.418 4.400 6.531 -2.4517 0.3199 1.1721 + 2034TIP3 H224972 2.362 4.407 6.390 1.9145 0.4276 -0.7263 + 2035TIP3 OH224973 2.034 1.796 8.874 0.3969 0.1868 0.8296 + 2035TIP3 H124974 2.041 1.831 8.785 0.9602 -1.0310 0.3697 + 2035TIP3 H224975 1.997 1.867 8.925 -1.5024 0.3735 -0.7152 + 2036TIP3 OH224976 1.005 6.037 8.652 0.0224 -0.2893 -0.0774 + 2036TIP3 H124977 0.990 5.944 8.638 1.2908 -0.3021 -1.5722 + 2036TIP3 H224978 0.951 6.059 8.728 -2.6830 -1.5425 -1.5367 + 2037TIP3 OH224979 3.153 5.453 9.754 -0.0531 0.3164 0.1792 + 2037TIP3 H124980 3.179 5.478 9.665 -2.0495 -0.8240 -0.7969 + 2037TIP3 H224981 3.236 5.433 9.798 1.0342 1.5685 -1.1923 + 2038TIP3 OH224982 1.217 0.973 9.931 -0.1761 -0.0796 0.2923 + 2038TIP3 H124983 1.242 1.060 9.961 1.1310 -0.0851 -0.6973 + 2038TIP3 H224984 1.135 0.985 9.885 0.6492 0.8738 -0.9820 + 2039TIP3 OH224985 1.903 5.460 9.919 0.1709 1.0306 -0.4583 + 2039TIP3 H124986 1.948 5.398 9.976 0.4013 0.0525 -1.6544 + 2039TIP3 H224987 1.968 5.486 9.854 -1.3947 -2.3342 -3.7679 + 2040TIP3 OH224988 5.407 1.050 7.475 0.6525 -0.5414 0.0408 + 2040TIP3 H124989 5.331 1.082 7.426 1.9286 -0.7138 -2.1874 + 2040TIP3 H224990 5.469 1.123 7.472 1.2845 -1.0672 0.1733 + 2041TIP3 OH224991 1.901 5.331 8.530 -0.0099 -0.0249 0.1050 + 2041TIP3 H124992 1.880 5.238 8.541 1.5118 -0.1862 2.4514 + 2041TIP3 H224993 1.968 5.332 8.461 0.2152 -0.7405 0.2993 + 2042TIP3 OH224994 3.039 6.591 7.568 0.0457 -0.3090 0.3160 + 2042TIP3 H124995 3.038 6.633 7.482 0.1374 0.0343 0.4831 + 2042TIP3 H224996 3.104 6.641 7.618 -2.0949 1.3871 1.5497 + 2043TIP3 OH224997 3.572 0.202 9.405 0.2793 0.1517 -0.2413 + 2043TIP3 H124998 3.664 0.174 9.409 -0.2345 -1.9536 -1.3946 + 2043TIP3 H224999 3.574 0.294 9.432 2.5852 -0.0874 0.6927 + 2044TIP3 OH225000 3.835 3.544 2.001 0.1629 0.1095 -0.2982 + 2044TIP3 H125001 3.783 3.509 1.929 -1.0468 1.0069 0.0986 + 2044TIP3 H225002 3.877 3.468 2.040 0.0904 -0.4924 -1.3759 + 2045TIP3 OH225003 2.009 4.051 9.088 -0.2686 -0.4222 -0.3738 + 2045TIP3 H125004 1.992 4.145 9.096 -0.0527 -0.3929 -0.2134 + 2045TIP3 H225005 1.923 4.011 9.085 -0.3757 -0.2964 0.6037 + 2046TIP3 OH225006 2.297 6.399 0.930 -0.4028 -0.4779 0.4058 + 2046TIP3 H125007 2.210 6.432 0.910 -0.9582 -1.7227 0.6248 + 2046TIP3 H225008 2.343 6.473 0.970 -0.8636 0.6073 -1.0154 + 2047TIP3 OH225009 4.960 5.911 0.797 -0.1793 -0.0501 -0.1323 + 2047TIP3 H125010 5.008 5.974 0.850 -1.1532 1.8531 -1.3866 + 2047TIP3 H225011 4.909 5.860 0.861 -0.5277 1.4640 0.8623 + 2048TIP3 OH225012 4.832 3.836 1.867 -0.2728 0.3643 0.4777 + 2048TIP3 H125013 4.762 3.894 1.835 -1.8907 -1.4151 0.6063 + 2048TIP3 H225014 4.790 3.785 1.936 0.9783 -1.2538 0.0852 + 2049TIP3 OH225015 1.271 1.337 9.143 0.4797 -0.1031 0.0988 + 2049TIP3 H125016 1.313 1.336 9.058 -1.9732 0.0590 -1.2133 + 2049TIP3 H225017 1.285 1.249 9.178 5.3907 1.0371 1.7476 + 2050TIP3 OH225018 2.698 3.099 1.671 0.1761 0.1912 -0.1246 + 2050TIP3 H125019 2.683 3.117 1.764 -0.8283 -1.2128 0.0156 + 2050TIP3 H225020 2.778 3.047 1.669 -0.5624 -0.9792 0.1069 + 2051TIP3 OH225021 5.322 0.766 7.445 -0.5614 -0.6933 -0.5142 + 2051TIP3 H125022 5.389 0.699 7.455 0.2229 0.3450 2.3184 + 2051TIP3 H225023 5.363 0.845 7.480 -3.1611 0.0231 1.1435 + 2052TIP3 OH225024 2.834 1.333 2.275 -0.6007 -0.4904 0.5610 + 2052TIP3 H125025 2.912 1.388 2.274 -1.4812 0.8348 0.9741 + 2052TIP3 H225026 2.867 1.244 2.280 0.8851 -0.0004 0.1250 + 2053TIP3 OH225027 3.352 6.257 7.764 0.3418 -0.3736 -0.7900 + 2053TIP3 H125028 3.364 6.330 7.704 0.0398 0.4797 0.1496 + 2053TIP3 H225029 3.441 6.233 7.791 0.6179 -1.8624 -2.7813 + 2054TIP3 OH225030 4.794 3.898 9.636 0.0031 0.2736 -0.1923 + 2054TIP3 H125031 4.786 3.923 9.544 0.2265 1.0923 0.0041 + 2054TIP3 H225032 4.799 3.981 9.683 0.8309 -0.1495 0.4792 + 2055TIP3 OH225033 1.814 3.664 2.467 0.3145 -0.0775 -0.6918 + 2055TIP3 H125034 1.817 3.608 2.545 -0.2306 -0.4207 -0.9097 + 2055TIP3 H225035 1.775 3.746 2.499 0.5628 -0.0358 -0.4946 + 2056TIP3 OH225036 5.568 0.036 2.281 0.1993 -0.3015 -0.1725 + 2056TIP3 H125037 5.475 0.015 2.288 -0.0592 0.1651 -1.7502 + 2056TIP3 H225038 5.574 0.088 2.201 2.1270 -2.2575 -1.4291 + 2057TIP3 OH225039 4.365 1.559 2.141 -0.0474 -0.1088 -0.0636 + 2057TIP3 H125040 4.309 1.534 2.215 0.8819 -2.4192 -0.0597 + 2057TIP3 H225041 4.318 1.631 2.099 -2.1785 -0.8366 0.9285 + 2058TIP3 OH225042 1.038 0.957 9.490 0.4362 0.0873 0.1493 + 2058TIP3 H125043 0.983 0.893 9.445 0.8485 0.6768 -1.2238 + 2058TIP3 H225044 1.113 0.907 9.522 -1.2894 -0.9458 2.9531 + 2059TIP3 OH225045 4.759 4.694 1.770 0.3442 0.1604 0.6666 + 2059TIP3 H125046 4.698 4.633 1.728 1.0457 0.1561 -0.4035 + 2059TIP3 H225047 4.759 4.669 1.862 -3.8920 2.3372 1.4947 + 2060TIP3 OH225048 4.052 3.385 8.428 0.2616 0.1406 0.4162 + 2060TIP3 H125049 3.970 3.377 8.476 0.9344 1.0172 1.7652 + 2060TIP3 H225050 4.058 3.303 8.378 -1.4604 0.1071 0.2020 + 2061TIP3 OH225051 6.253 1.947 9.140 0.1095 -0.0113 -0.5541 + 2061TIP3 H125052 6.303 1.865 9.143 1.7113 0.9209 1.6718 + 2061TIP3 H225053 6.309 2.007 9.091 -0.0394 0.3370 -0.3021 + 2062TIP3 OH225054 5.071 3.613 8.347 0.3312 0.0609 -0.7659 + 2062TIP3 H125055 5.090 3.704 8.325 -1.7415 0.7401 -0.0450 + 2062TIP3 H225056 4.988 3.595 8.304 1.6072 -2.1684 -2.4863 + 2063TIP3 OH225057 3.912 0.018 2.959 -0.3464 -0.6787 -0.5165 + 2063TIP3 H125058 3.829 0.045 2.919 -0.7421 -0.3995 0.4696 + 2063TIP3 H225059 3.887 -0.034 3.035 0.4082 -1.7955 -1.0120 + 2064TIP3 OH225060 4.074 4.164 9.152 0.2753 -0.3482 0.1787 + 2064TIP3 H125061 4.063 4.101 9.081 -0.4953 -1.1659 0.9917 + 2064TIP3 H225062 4.079 4.110 9.231 0.9972 0.5511 0.7627 + 2065TIP3 OH225063 1.269 5.375 8.185 0.2885 0.1860 0.1947 + 2065TIP3 H125064 1.205 5.430 8.230 2.1074 1.8238 0.8919 + 2065TIP3 H225065 1.222 5.344 8.107 -1.5583 0.7467 1.0254 + 2066TIP3 OH225066 5.024 6.594 8.834 -0.3358 -0.4477 0.2941 + 2066TIP3 H125067 5.050 6.683 8.858 2.1043 -0.9641 -0.0913 + 2066TIP3 H225068 4.940 6.580 8.877 0.0930 1.4061 1.8460 + 2067TIP3 OH225069 4.825 1.226 2.206 -0.1754 -0.5875 -0.0671 + 2067TIP3 H125070 4.772 1.205 2.282 0.3474 -1.8944 -0.0363 + 2067TIP3 H225071 4.762 1.254 2.140 -0.5043 2.5094 1.3832 + 2068TIP3 OH225072 2.328 2.159 8.490 0.3962 -0.2780 -0.4655 + 2068TIP3 H125073 2.245 2.185 8.530 -0.4003 -2.5998 -0.4457 + 2068TIP3 H225074 2.378 2.121 8.561 0.3829 -1.2618 -0.9615 + 2069TIP3 OH225075 2.549 2.451 0.793 -0.2059 0.3713 0.1718 + 2069TIP3 H125076 2.615 2.394 0.832 -0.2013 1.1628 1.3800 + 2069TIP3 H225077 2.550 2.529 0.848 -0.6087 1.3011 -1.1158 + 2070TIP3 OH225078 3.080 1.443 1.068 -0.5140 -0.0638 0.0403 + 2070TIP3 H125079 3.068 1.350 1.085 -0.6638 0.0238 0.4244 + 2070TIP3 H225080 3.141 1.473 1.136 -0.9676 0.2468 0.3188 + 2071TIP3 OH225081 1.046 2.111 0.189 0.1197 0.3283 -0.1345 + 2071TIP3 H125082 1.089 2.085 0.270 -3.1565 0.9708 1.9978 + 2071TIP3 H225083 1.018 2.029 0.149 -3.0951 -0.0441 2.4214 + 2072TIP3 OH225084 1.060 0.408 2.507 0.0928 -0.2046 -0.2849 + 2072TIP3 H125085 1.009 0.375 2.433 0.2653 -0.1340 -0.4391 + 2072TIP3 H225086 1.136 0.450 2.466 0.3789 -0.4861 -0.0555 + 2073TIP3 OH225087 1.670 5.285 2.893 0.1072 0.1165 0.4129 + 2073TIP3 H125088 1.765 5.300 2.894 -0.2025 2.5440 -0.0187 + 2073TIP3 H225089 1.636 5.350 2.832 -1.8605 -0.7069 0.5576 + 2074TIP3 OH225090 5.909 1.558 0.787 0.3508 0.4597 0.2857 + 2074TIP3 H125091 5.963 1.621 0.835 -0.1099 2.0290 -1.1553 + 2074TIP3 H225092 5.894 1.599 0.702 -0.6542 -1.2593 -0.4205 + 2075TIP3 OH225093 2.502 5.489 8.941 0.1143 0.0782 1.0102 + 2075TIP3 H125094 2.541 5.440 8.869 0.1084 -0.3463 1.2937 + 2075TIP3 H225095 2.421 5.525 8.904 -0.0837 -0.4555 0.9109 + 2076TIP3 OH225096 4.765 0.456 2.351 -0.5187 -0.2071 0.5524 + 2076TIP3 H125097 4.787 0.548 2.362 0.7031 -0.5371 1.1802 + 2076TIP3 H225098 4.850 0.412 2.347 -1.0293 -1.1046 -1.8035 + 2077TIP3 OH225099 6.665 1.057 0.873 0.0276 -0.1123 -0.3107 + 2077TIP3 H125100 6.573 1.053 0.846 -0.1019 0.1681 0.0863 + 2077TIP3 H225101 6.663 1.046 0.968 0.3953 0.0267 -0.2857 + 2078TIP3 OH225102 5.635 6.169 9.223 0.6033 0.1452 0.2160 + 2078TIP3 H125103 5.624 6.086 9.270 -1.3691 -0.1190 -0.5978 + 2078TIP3 H225104 5.551 6.213 9.234 1.0021 1.2246 -0.8652 + 2079TIP3 OH225105 3.776 3.589 9.322 -0.0142 -0.0129 -0.2268 + 2079TIP3 H125106 3.863 3.552 9.316 0.2418 0.3462 1.0725 + 2079TIP3 H225107 3.720 3.526 9.277 0.6491 -1.1424 0.4937 + 2080TIP3 OH225108 0.092 4.233 9.377 0.5853 -0.5787 -0.1428 + 2080TIP3 H125109 0.130 4.230 9.289 0.4574 -0.7276 -0.1958 + 2080TIP3 H225110 0.125 4.314 9.415 0.5019 -0.4235 -0.3936 + 2081TIP3 OH225111 5.195 5.585 8.584 -0.0936 0.4023 -0.2935 + 2081TIP3 H125112 5.236 5.585 8.497 3.1884 1.6234 1.0871 + 2081TIP3 H225113 5.260 5.545 8.641 -1.7878 0.4526 1.7717 + 2082TIP3 OH225114 5.320 6.303 7.215 -0.4407 0.2689 -0.0798 + 2082TIP3 H125115 5.397 6.252 7.189 -0.8656 -0.1538 -0.5238 + 2082TIP3 H225116 5.356 6.375 7.266 0.1366 -0.8832 1.2282 + 2083TIP3 OH225117 1.227 4.738 7.507 0.3230 -0.4700 -0.0918 + 2083TIP3 H125118 1.210 4.805 7.441 -1.5212 -2.3764 -1.6941 + 2083TIP3 H225119 1.293 4.681 7.467 0.5574 -0.6250 0.5081 + 2084TIP3 OH225120 2.078 2.989 0.198 -0.7056 -0.1161 -0.2270 + 2084TIP3 H125121 2.084 2.932 0.275 -1.8475 -0.8256 -0.6533 + 2084TIP3 H225122 2.061 3.076 0.235 1.7002 0.1383 0.4652 + 2085TIP3 OH225123 0.144 4.197 9.786 -0.1916 -0.2226 -0.2585 + 2085TIP3 H125124 0.131 4.285 9.750 1.1680 -0.3592 -1.1587 + 2085TIP3 H225125 0.101 4.200 9.871 -1.7228 0.7612 -1.0049 + 2086TIP3 OH225126 5.812 0.190 2.478 -0.4409 -0.1948 0.0641 + 2086TIP3 H125127 5.849 0.274 2.503 -1.2208 0.2067 -0.0931 + 2086TIP3 H225128 5.760 0.210 2.400 2.2934 -1.4613 -2.2748 + 2087TIP3 OH225129 0.011 1.752 2.282 0.3004 -0.2220 -0.0682 + 2087TIP3 H125130 -0.065 1.776 2.335 -1.4155 -2.0783 -1.5410 + 2087TIP3 H225131 0.063 1.695 2.339 0.4471 0.7692 0.8285 + 2088TIP3 OH225132 5.444 4.859 9.601 -0.6676 -0.4320 -0.1323 + 2088TIP3 H125133 5.471 4.807 9.676 -0.1019 -0.3896 -0.3042 + 2088TIP3 H225134 5.350 4.871 9.613 -0.7205 -1.0940 0.1533 + 2089TIP3 OH225135 3.686 2.117 7.691 -0.4930 -0.1999 0.4784 + 2089TIP3 H125136 3.780 2.105 7.697 -0.4446 -0.3440 -0.4558 + 2089TIP3 H225137 3.674 2.204 7.654 -0.6746 -0.8487 -1.0718 + 2090TIP3 OH225138 2.639 0.959 1.143 0.0561 -0.7760 -0.6382 + 2090TIP3 H125139 2.729 0.938 1.169 0.4174 0.6978 -0.6258 + 2090TIP3 H225140 2.596 0.874 1.134 1.7221 -1.5477 -1.6286 + 2091TIP3 OH225141 1.894 3.576 9.933 -1.0056 -0.5746 0.1741 + 2091TIP3 H125142 1.859 3.499 9.978 -0.1637 -0.7573 0.5382 + 2091TIP3 H225143 1.838 3.587 9.856 0.7831 -3.5109 -1.7503 + 2092TIP3 OH225144 6.065 2.225 2.119 -0.3077 -0.5540 -0.1219 + 2092TIP3 H125145 6.062 2.175 2.200 -0.4359 -0.5056 -0.0975 + 2092TIP3 H225146 6.018 2.306 2.138 -0.8364 -0.7906 -0.4194 + 2093TIP3 OH225147 3.222 6.307 8.617 -0.5659 -0.4430 -0.1420 + 2093TIP3 H125148 3.210 6.232 8.676 0.2284 -2.2542 -2.1232 + 2093TIP3 H225149 3.138 6.316 8.572 -0.1041 -1.5462 -1.3280 + 2094TIP3 OH225150 1.852 4.277 1.342 0.1503 0.3817 -0.0187 + 2094TIP3 H125151 1.778 4.266 1.402 -0.7400 -0.0994 -1.1597 + 2094TIP3 H225152 1.868 4.371 1.341 -1.4251 0.6706 -0.8638 + 2095TIP3 OH225153 1.426 1.597 3.140 0.1583 0.0601 0.0423 + 2095TIP3 H125154 1.425 1.618 3.233 0.5090 1.2047 -0.2049 + 2095TIP3 H225155 1.343 1.632 3.106 -0.0891 -0.5824 -0.0419 + 2096TIP3 OH225156 2.455 3.623 6.858 0.3701 -0.1021 -0.4385 + 2096TIP3 H125157 2.382 3.591 6.805 2.0426 -3.3923 -0.9604 + 2096TIP3 H225158 2.441 3.583 6.944 2.0412 -1.6294 -0.8386 + 2097TIP3 OH225159 3.575 4.487 2.489 0.1141 -0.1896 0.2182 + 2097TIP3 H125160 3.540 4.429 2.557 -3.7906 0.1330 -1.2569 + 2097TIP3 H225161 3.498 4.529 2.452 2.3957 2.3783 -2.0128 + 2098TIP3 OH225162 6.236 1.911 1.327 0.0352 -0.5182 1.0627 + 2098TIP3 H125163 6.312 1.900 1.384 0.3936 0.3045 0.7608 + 2098TIP3 H225164 6.182 1.834 1.343 0.6565 -0.8249 1.7081 + 2099TIP3 OH225165 2.022 1.413 1.321 -0.2057 -0.2064 0.5949 + 2099TIP3 H125166 2.086 1.400 1.390 1.5127 0.3944 -0.8122 + 2099TIP3 H225167 2.064 1.474 1.260 -1.4723 -0.9893 -1.1560 + 2100TIP3 OH225168 0.756 2.856 0.067 0.3964 -0.8812 0.6883 + 2100TIP3 H125169 0.849 2.869 0.045 0.5793 -1.6559 0.9655 + 2100TIP3 H225170 0.710 2.871 -0.015 0.6967 0.2009 0.7006 + 2101TIP3 OH225171 0.848 0.578 1.351 -0.3703 0.0373 -0.0308 + 2101TIP3 H125172 0.822 0.487 1.335 0.6088 -0.6616 1.9620 + 2101TIP3 H225173 0.850 0.585 1.446 0.7798 1.7946 -0.1491 + 2102TIP3 OH225174 4.450 5.966 2.296 -0.1907 0.6634 -0.2585 + 2102TIP3 H125175 4.417 5.895 2.241 1.7721 0.5969 -1.4287 + 2102TIP3 H225176 4.429 5.938 2.386 -0.4661 -0.8326 -0.7566 + 2103TIP3 OH225177 6.085 0.189 0.792 0.1728 1.0240 0.4934 + 2103TIP3 H125178 6.137 0.269 0.779 -0.9031 1.5075 -1.2314 + 2103TIP3 H225179 6.098 0.140 0.711 0.9909 -0.7070 1.6160 + 2104TIP3 OH225180 0.563 3.926 2.072 -0.4705 -0.3238 0.2706 + 2104TIP3 H125181 0.560 3.860 2.141 0.3037 -0.4592 0.1899 + 2104TIP3 H225182 0.654 3.958 2.074 0.4640 -2.4020 -2.5962 + 2105TIP3 OH225183 4.496 2.778 9.714 0.0031 -0.0679 -0.4363 + 2105TIP3 H125184 4.426 2.720 9.743 -0.1556 0.2484 -0.1772 + 2105TIP3 H225185 4.569 2.758 9.771 0.0352 -0.2028 -0.5246 + 2106TIP3 OH225186 1.046 2.694 9.583 0.0906 0.1802 -0.2615 + 2106TIP3 H125187 1.002 2.652 9.657 0.5358 -1.1576 -0.7441 + 2106TIP3 H225188 0.987 2.681 9.509 -0.4713 1.7307 -0.1291 + 2107TIP3 OH225189 0.031 3.212 9.956 -0.2446 -0.4704 -0.0330 + 2107TIP3 H125190 0.013 3.118 9.949 1.4748 -0.7576 -1.3076 + 2107TIP3 H225191 0.110 3.225 9.903 -0.6470 1.7721 -0.1646 + 2108TIP3 OH225192 4.834 1.658 2.476 -1.2710 0.2398 -0.0114 + 2108TIP3 H125193 4.752 1.608 2.468 0.0416 -1.8547 -1.4151 + 2108TIP3 H225194 4.845 1.700 2.390 -0.8128 0.4267 0.1375 + 2109TIP3 OH225195 5.379 4.795 1.392 0.6695 0.1749 -0.2978 + 2109TIP3 H125196 5.383 4.888 1.413 -0.5242 -0.2534 2.2157 + 2109TIP3 H225197 5.299 4.785 1.341 -0.1001 0.3290 0.8460 + 2110TIP3 OH225198 4.400 2.848 2.016 0.6225 0.5952 0.1999 + 2110TIP3 H125199 4.325 2.789 2.014 1.2231 -0.1844 0.2127 + 2110TIP3 H225200 4.411 2.877 1.926 -0.4221 1.6781 0.3900 + 2111TIP3 OH225201 4.721 5.300 7.547 -0.2746 0.7664 -0.3070 + 2111TIP3 H125202 4.685 5.389 7.544 3.8914 2.6706 -0.3954 + 2111TIP3 H225203 4.729 5.274 7.455 0.4828 1.2398 -0.3822 + 2112TIP3 OH225204 3.958 0.625 7.323 -0.1624 -0.3395 -0.1357 + 2112TIP3 H125205 4.028 0.652 7.382 -1.5926 -0.8228 1.8681 + 2112TIP3 H225206 3.995 0.637 7.235 2.6293 -1.1349 0.8258 + 2113TIP3 OH225207 0.954 2.374 2.025 0.3152 -0.4780 1.1172 + 2113TIP3 H125208 0.958 2.415 2.111 -0.1918 -1.8144 1.7888 + 2113TIP3 H225209 0.873 2.408 1.986 -0.5151 -1.3989 1.9806 + 2114TIP3 OH225210 2.737 6.384 7.971 0.2993 0.2413 -0.0755 + 2114TIP3 H125211 2.737 6.297 8.010 -0.6140 0.2862 0.0441 + 2114TIP3 H225212 2.765 6.370 7.881 1.6710 0.0345 0.3574 + 2115TIP3 OH225213 1.358 1.364 1.703 0.6373 -0.3449 0.7879 + 2115TIP3 H125214 1.388 1.418 1.631 0.0408 -0.8434 0.1562 + 2115TIP3 H225215 1.271 1.398 1.725 -0.3374 -1.8508 -0.5083 + 2116TIP3 OH225216 4.365 1.969 9.715 0.1639 1.0575 -0.1145 + 2116TIP3 H125217 4.286 1.932 9.676 -0.1434 0.5446 0.9520 + 2116TIP3 H225218 4.435 1.909 9.691 -0.2435 0.0267 1.1704 + 2117TIP3 OH225219 3.311 1.125 8.608 -0.0713 0.3721 0.1628 + 2117TIP3 H125220 3.367 1.124 8.531 -2.4397 -0.9654 -1.6775 + 2117TIP3 H225221 3.369 1.104 8.681 1.9924 0.2408 -1.4510 + 2118TIP3 OH225222 1.144 4.968 7.053 0.3579 -0.2857 0.3745 + 2118TIP3 H125223 1.096 5.013 7.123 0.0093 -0.7533 0.4382 + 2118TIP3 H225224 1.217 5.027 7.034 0.5363 -0.2094 1.2283 + 2119TIP3 OH225225 4.404 1.778 1.660 -0.2220 0.2528 0.1030 + 2119TIP3 H125226 4.493 1.810 1.674 0.1210 -1.1881 1.5304 + 2119TIP3 H225227 4.367 1.770 1.748 -1.2281 -0.6053 -0.3694 + 2120TIP3 OH225228 4.322 0.252 2.329 0.0195 0.1241 0.7715 + 2120TIP3 H125229 4.292 0.164 2.350 2.7177 -1.4102 -1.2082 + 2120TIP3 H225230 4.251 0.289 2.277 -0.1900 -1.8422 -0.4376 + 2121TIP3 OH225231 2.414 3.283 7.454 0.1269 -0.1347 0.1398 + 2121TIP3 H125232 2.444 3.368 7.422 1.3664 -0.9757 -1.0538 + 2121TIP3 H225233 2.360 3.248 7.383 -0.4025 -0.3451 0.6344 + 2122TIP3 OH225234 5.585 1.983 9.408 -0.0281 -0.6268 0.6430 + 2122TIP3 H125235 5.678 1.981 9.433 0.8917 0.9654 -2.1907 + 2122TIP3 H225236 5.556 2.071 9.431 -0.1789 -0.3602 -0.5496 + 2123TIP3 OH225237 6.049 1.835 2.077 0.6381 0.2881 0.0733 + 2123TIP3 H125238 6.084 1.910 2.029 0.7091 -0.8421 -1.7283 + 2123TIP3 H225239 6.126 1.796 2.118 0.7916 0.4567 -0.0501 + 2124TIP3 OH225240 5.397 6.024 1.256 0.5655 -0.2472 -0.1056 + 2124TIP3 H125241 5.377 6.098 1.199 0.1906 0.2284 0.6277 + 2124TIP3 H225242 5.406 5.950 1.197 1.0608 0.3970 -0.8683 + 2125TIP3 OH225243 0.953 1.901 8.508 0.6030 0.4587 -0.6228 + 2125TIP3 H125244 0.902 1.843 8.451 -0.1702 1.7741 -1.3379 + 2125TIP3 H225245 1.021 1.845 8.545 -1.1980 -1.3439 0.1851 + 2126TIP3 OH225246 3.257 5.663 0.738 0.1104 -0.4612 -0.3290 + 2126TIP3 H125247 3.165 5.681 0.717 -0.7333 -2.9313 0.8435 + 2126TIP3 H225248 3.299 5.749 0.736 -1.7381 0.5128 -2.9290 + 2127TIP3 OH225249 0.250 0.149 2.199 -0.7061 0.5063 -0.0514 + 2127TIP3 H125250 0.316 0.123 2.263 -1.0268 0.4507 0.2591 + 2127TIP3 H225251 0.300 0.176 2.122 -0.3504 -0.6950 -0.2628 + 2128TIP3 OH225252 5.645 4.332 0.625 0.0634 -0.7385 -0.3180 + 2128TIP3 H125253 5.647 4.282 0.706 -0.1981 -0.5219 -0.1752 + 2128TIP3 H225254 5.735 4.329 0.592 0.2280 -0.6132 0.1143 + 2129TIP3 OH225255 4.475 2.094 0.817 0.0802 -0.4368 -1.1655 + 2129TIP3 H125256 4.490 2.132 0.730 -0.0387 -1.5114 -1.6758 + 2129TIP3 H225257 4.381 2.103 0.832 -0.0190 -0.9007 -1.4774 + 2130TIP3 OH225258 3.591 6.493 2.855 0.0816 -0.1641 0.3269 + 2130TIP3 H125259 3.641 6.564 2.895 -0.7658 -0.2294 1.5650 + 2130TIP3 H225260 3.503 6.503 2.891 -0.8037 -0.0811 -1.7387 + 2131TIP3 OH225261 3.548 5.814 1.906 0.5175 -0.6546 0.1657 + 2131TIP3 H125262 3.624 5.841 1.957 0.6648 -1.0013 0.1365 + 2131TIP3 H225263 3.478 5.873 1.932 1.2243 0.7800 -1.0313 + 2132TIP3 OH225264 1.715 6.594 8.592 0.0718 -0.1105 0.3162 + 2132TIP3 H125265 1.786 6.552 8.542 1.1588 -0.2773 1.9324 + 2132TIP3 H225266 1.654 6.523 8.611 0.5625 -0.4294 0.7405 + 2133TIP3 OH225267 2.132 6.501 2.748 0.0742 -0.4354 -0.4692 + 2133TIP3 H125268 2.176 6.489 2.832 -0.3895 -2.2634 -0.4529 + 2133TIP3 H225269 2.127 6.596 2.737 2.9081 -0.1278 0.0796 + 2134TIP3 OH225270 5.989 4.179 7.544 -0.2817 -0.1946 -0.2190 + 2134TIP3 H125271 5.951 4.265 7.526 -1.3233 -0.7650 -0.8976 + 2134TIP3 H225272 6.047 4.162 7.469 0.6801 0.3052 0.3890 + 2135TIP3 OH225273 4.970 0.690 2.160 -0.4060 -0.3902 0.0986 + 2135TIP3 H125274 4.888 0.679 2.209 -0.8322 -1.7544 -0.8277 + 2135TIP3 H225275 5.029 0.625 2.199 0.2890 0.6653 0.8334 + 2136TIP3 OH225276 2.961 2.723 2.895 -0.2749 -1.0003 0.1107 + 2136TIP3 H125277 3.019 2.793 2.867 0.5555 -2.1402 -1.1240 + 2136TIP3 H225278 3.016 2.666 2.949 -0.4803 -1.5859 -0.2825 + 2137TIP3 OH225279 1.468 2.682 8.055 0.2294 0.5213 0.1810 + 2137TIP3 H125280 1.543 2.637 8.094 0.2416 0.5214 0.1578 + 2137TIP3 H225281 1.482 2.774 8.076 0.0029 0.4733 0.5708 + 2138TIP3 OH225282 3.179 1.753 2.870 0.0868 -0.3400 0.5165 + 2138TIP3 H125283 3.181 1.675 2.926 -0.2082 -0.4241 0.4068 + 2138TIP3 H225284 3.088 1.763 2.845 0.3152 -0.7147 -0.5274 + 2139TIP3 OH225285 4.097 5.578 2.103 -0.3521 0.3069 -0.7946 + 2139TIP3 H125286 4.084 5.483 2.109 -0.7830 0.3525 -0.9933 + 2139TIP3 H225287 4.074 5.611 2.190 -0.6663 0.2822 -0.8675 + 2140TIP3 OH225288 2.249 0.875 1.821 -0.1357 -0.0937 0.5033 + 2140TIP3 H125289 2.185 0.919 1.766 0.9608 1.4460 0.4028 + 2140TIP3 H225290 2.205 0.795 1.849 -0.6360 -1.2149 -2.9343 + 2141TIP3 OH225291 2.917 3.653 8.214 0.1591 -0.7600 -0.2638 + 2141TIP3 H125292 2.978 3.717 8.176 1.1635 -1.2596 0.4637 + 2141TIP3 H225293 2.972 3.577 8.234 -0.9822 -1.7984 -0.9418 + 2142TIP3 OH225294 0.953 5.761 1.555 0.1754 0.0804 -1.0441 + 2142TIP3 H125295 0.933 5.669 1.569 -1.3809 0.4103 -0.8413 + 2142TIP3 H225296 1.029 5.778 1.610 0.3897 -1.0406 -0.9711 + 2143TIP3 OH225297 5.328 6.617 0.659 -0.3045 0.1898 0.8374 + 2143TIP3 H125298 5.391 6.548 0.637 -0.2383 0.2326 0.8966 + 2143TIP3 H225299 5.300 6.651 0.573 1.7649 2.0294 0.7913 + 2144TIP3 OH225300 6.237 2.290 8.442 0.0297 -0.1258 0.3472 + 2144TIP3 H125301 6.222 2.330 8.528 -1.1006 -0.5980 0.3913 + 2144TIP3 H225302 6.322 2.324 8.414 0.0606 0.6377 1.3121 + 2145TIP3 OH225303 6.327 5.885 7.574 0.7803 0.3121 -0.0388 + 2145TIP3 H125304 6.356 5.970 7.541 -1.1465 1.1889 0.3841 + 2145TIP3 H225305 6.407 5.834 7.582 1.8046 1.5253 -1.8661 + 2146TIP3 OH225306 5.860 5.649 2.177 0.0035 -0.1214 0.0397 + 2146TIP3 H125307 5.859 5.554 2.164 -0.8312 -0.0102 -0.8782 + 2146TIP3 H225308 5.952 5.670 2.192 0.0085 -1.2610 1.9365 + 2147TIP3 OH225309 4.907 2.881 9.701 -0.1684 0.1465 -0.0652 + 2147TIP3 H125310 4.987 2.874 9.753 -0.4046 1.3209 0.4880 + 2147TIP3 H225311 4.913 2.809 9.639 0.7718 -0.4753 0.7067 + 2148TIP3 OH225312 3.169 1.105 7.868 -0.0389 -0.1620 -0.1758 + 2148TIP3 H125313 3.093 1.124 7.922 -2.3078 -2.1123 -2.4306 + 2148TIP3 H225314 3.193 1.189 7.829 -3.1703 0.1032 -1.8522 + 2149TIP3 OH225315 2.200 0.134 1.252 -0.4490 -0.3669 0.0644 + 2149TIP3 H125316 2.181 0.157 1.161 0.5359 -0.8272 -0.2627 + 2149TIP3 H225317 2.127 0.078 1.278 -0.5557 -0.5216 -0.5552 + 2150TIP3 OH225318 5.422 1.085 2.535 0.1255 -0.0601 -0.7893 + 2150TIP3 H125319 5.498 1.135 2.564 -1.0357 1.1813 0.2574 + 2150TIP3 H225320 5.388 1.135 2.460 -1.4873 1.2309 0.7359 + 2151TIP3 OH225321 1.352 5.000 6.806 -0.0370 0.0119 -0.4036 + 2151TIP3 H125322 1.428 4.946 6.829 0.2706 0.3287 -0.6603 + 2151TIP3 H225323 1.355 5.007 6.711 -0.8763 -0.6740 -0.4936 + 2152TIP3 OH225324 4.874 2.744 7.629 -0.7729 0.2534 -0.1873 + 2152TIP3 H125325 4.846 2.695 7.707 0.2088 0.5787 0.3869 + 2152TIP3 H225326 4.801 2.735 7.568 -1.7933 0.4239 0.9578 + 2153TIP3 OH225327 5.725 3.779 6.885 0.1762 -0.1118 -0.2374 + 2153TIP3 H125328 5.692 3.695 6.854 1.2917 0.3490 -2.9300 + 2153TIP3 H225329 5.818 3.765 6.900 -0.1586 -0.0842 2.3722 + 2154TIP3 OH225330 3.401 6.678 0.332 -0.2572 0.3633 -0.5952 + 2154TIP3 H125331 3.358 6.739 0.393 1.9381 -0.6784 2.2282 + 2154TIP3 H225332 3.482 6.722 0.307 0.5186 -0.6367 0.0870 + 2155TIP3 OH225333 2.095 4.387 8.268 -0.2499 -0.0205 0.0907 + 2155TIP3 H125334 2.154 4.313 8.259 1.6168 1.4666 -0.6930 + 2155TIP3 H225335 2.140 4.446 8.329 -0.8948 1.1703 -0.5503 + 2156TIP3 OH225336 5.767 0.851 0.200 0.0329 0.5900 -0.6187 + 2156TIP3 H125337 5.816 0.774 0.172 -0.9025 -0.1247 -0.3374 + 2156TIP3 H225338 5.761 0.905 0.121 -0.4588 -0.2537 -1.1721 + 2157TIP3 OH225339 4.011 3.942 8.961 0.2737 -0.4809 -0.5481 + 2157TIP3 H125340 4.103 3.915 8.955 0.1856 -0.5840 -1.6819 + 2157TIP3 H225341 3.975 3.889 9.032 0.9114 -1.0037 -0.6050 + 2158TIP3 OH225342 6.499 4.140 1.953 0.1884 0.5152 -0.3239 + 2158TIP3 H125343 6.430 4.108 2.011 1.4068 -2.8113 -0.4795 + 2158TIP3 H225344 6.573 4.156 2.012 0.8220 -1.0086 -0.6446 + 2159TIP3 OH225345 5.739 1.496 1.011 -0.3152 -0.2078 -0.0513 + 2159TIP3 H125346 5.808 1.521 0.949 0.7833 -0.7764 0.8982 + 2159TIP3 H225347 5.687 1.576 1.022 -0.2013 0.0532 -1.2569 + 2160TIP3 OH225348 3.919 1.394 2.916 -0.0831 0.1386 0.0504 + 2160TIP3 H125349 3.887 1.475 2.956 0.2010 -0.0700 0.7107 + 2160TIP3 H225350 3.899 1.404 2.823 -0.6863 0.6645 0.2282 + 2161TIP3 OH225351 4.007 0.082 7.968 -0.9442 0.1126 0.9321 + 2161TIP3 H125352 4.058 0.131 7.903 -0.9086 -1.4875 -0.3163 + 2161TIP3 H225353 4.062 0.007 7.990 -1.2159 0.3185 2.4033 + 2162TIP3 OH225354 6.068 2.452 7.872 0.5799 0.0883 0.3386 + 2162TIP3 H125355 6.082 2.420 7.783 2.3240 0.7505 0.3341 + 2162TIP3 H225356 6.129 2.526 7.880 0.9101 -0.3488 2.2812 + 2163TIP3 OH225357 6.010 5.410 2.105 -0.3643 -0.4652 -0.1109 + 2163TIP3 H125358 5.921 5.403 2.071 -0.1806 -0.1890 -0.6614 + 2163TIP3 H225359 6.060 5.345 2.057 0.2018 0.8863 -1.4398 + 2164TIP3 OH225360 4.803 3.762 0.531 -0.6248 0.5341 0.1716 + 2164TIP3 H125361 4.758 3.814 0.464 -0.2207 0.2887 -0.2984 + 2164TIP3 H225362 4.746 3.768 0.608 -1.4403 0.2620 -0.3950 + 2165TIP3 OH225363 5.097 0.549 0.653 -0.6178 -0.5983 -0.3547 + 2165TIP3 H125364 5.146 0.613 0.706 -0.4459 -0.5256 -0.6012 + 2165TIP3 H225365 5.113 0.466 0.698 -1.3050 -0.3920 0.2923 + 2166TIP3 OH225366 5.063 5.607 9.749 0.1132 -1.0857 0.0512 + 2166TIP3 H125367 5.133 5.547 9.723 -0.0752 -1.3718 0.1915 + 2166TIP3 H225368 4.982 5.561 9.725 -0.0289 0.2283 -2.3232 + 2167TIP3 OH225369 6.034 3.361 8.041 0.3583 -0.2538 -0.0101 + 2167TIP3 H125370 6.125 3.333 8.054 0.1543 -0.1664 1.7948 + 2167TIP3 H225371 6.040 3.425 7.970 1.9660 0.8571 1.0363 + 2168TIP3 OH225372 4.060 1.188 8.284 -0.3043 -0.2600 -0.1758 + 2168TIP3 H125373 4.067 1.250 8.211 -2.1812 0.1369 -0.0610 + 2168TIP3 H225374 4.041 1.104 8.242 -2.7919 0.2311 -0.1301 + 2169TIP3 OH225375 2.825 4.326 2.414 -0.7109 0.2525 0.3240 + 2169TIP3 H125376 2.885 4.392 2.379 -0.6826 -1.0144 -2.1776 + 2169TIP3 H225377 2.883 4.264 2.460 -0.5731 1.0698 1.2936 + 2170TIP3 OH225378 0.975 3.815 8.345 -0.1838 0.1630 -0.7107 + 2170TIP3 H125379 1.016 3.836 8.429 -1.1564 2.1222 -0.6676 + 2170TIP3 H225380 1.047 3.817 8.282 0.3718 -0.1803 -0.0969 + 2171TIP3 OH225381 6.160 1.290 2.993 0.0515 0.0378 -0.3563 + 2171TIP3 H125382 6.077 1.303 3.038 0.7834 1.0378 0.7543 + 2171TIP3 H225383 6.146 1.212 2.939 -1.6572 0.2976 -0.3443 + 2172TIP3 OH225384 5.867 6.662 0.101 0.1472 -0.0971 -0.8265 + 2172TIP3 H125385 5.781 6.702 0.111 0.7269 0.5657 2.4690 + 2172TIP3 H225386 5.858 6.575 0.139 1.3079 0.6697 1.3977 + 2173TIP3 OH225387 5.076 4.491 7.206 -0.1931 -0.8126 0.3007 + 2173TIP3 H125388 5.002 4.550 7.191 -0.7327 -1.9436 -1.8426 + 2173TIP3 H225389 5.129 4.499 7.127 1.1825 -1.1907 1.1586 + 2174TIP3 OH225390 3.324 2.045 2.256 -0.2304 -0.5988 0.8075 + 2174TIP3 H125391 3.398 1.994 2.289 0.7607 0.5020 0.3259 + 2174TIP3 H225392 3.286 2.085 2.334 2.0203 1.8879 0.7431 + 2175TIP3 OH225393 0.532 5.873 1.321 0.7565 -0.3465 -0.2688 + 2175TIP3 H125394 0.488 5.788 1.316 1.1981 -0.5396 -1.1270 + 2175TIP3 H225395 0.542 5.891 1.414 0.4462 -1.1263 -0.0862 + 2176TIP3 OH225396 6.603 0.353 0.892 -0.2477 0.0887 0.5508 + 2176TIP3 H125397 6.620 0.260 0.910 -0.0470 -0.0070 -0.0976 + 2176TIP3 H225398 6.508 0.359 0.885 -0.2973 0.0398 1.1483 + 2177TIP3 OH225399 6.561 4.943 3.055 0.1093 -0.1047 -0.4899 + 2177TIP3 H125400 6.651 4.976 3.063 -0.5237 1.4488 0.9922 + 2177TIP3 H225401 6.568 4.850 3.077 1.1800 0.2861 1.0038 + 2178TIP3 OH225402 3.841 5.593 9.436 0.1195 -0.0121 0.0183 + 2178TIP3 H125403 3.926 5.573 9.475 0.1657 0.0173 -0.0662 + 2178TIP3 H225404 3.860 5.661 9.371 0.1010 -0.3116 -0.3096 + 2179TIP3 OH225405 3.545 1.918 8.326 0.4200 0.3046 -0.2099 + 2179TIP3 H125406 3.502 1.988 8.278 1.5083 -0.0982 -1.8518 + 2179TIP3 H225407 3.635 1.918 8.294 0.5915 -1.4849 0.1403 + 2180TIP3 OH225408 5.701 4.073 6.878 -0.1255 -0.2268 -0.1874 + 2180TIP3 H125409 5.714 3.979 6.863 -3.2568 -0.9873 1.0389 + 2180TIP3 H225410 5.743 4.090 6.962 0.2666 -0.5889 -0.3079 + 2181TIP3 OH225411 4.200 0.509 1.209 -0.9701 -0.6124 -0.4013 + 2181TIP3 H125412 4.170 0.425 1.175 0.1462 -1.3077 0.2457 + 2181TIP3 H225413 4.181 0.506 1.302 -0.3400 -0.4309 -0.2560 + 2182TIP3 OH225414 6.307 1.052 9.502 0.2618 -0.2992 -0.6647 + 2182TIP3 H125415 6.286 1.105 9.579 -1.1492 1.7069 -2.3067 + 2182TIP3 H225416 6.368 0.986 9.534 -0.8742 -0.0502 2.3142 + 2183TIP3 OH225417 1.689 0.839 8.519 0.1162 -0.4567 0.0607 + 2183TIP3 H125418 1.626 0.837 8.447 -0.5189 -0.7882 0.6254 + 2183TIP3 H225419 1.762 0.785 8.488 -0.7563 -1.7706 0.2149 + 2184TIP3 OH225420 1.600 6.371 0.901 0.0219 0.0828 -0.4198 + 2184TIP3 H125421 1.619 6.279 0.920 0.0374 0.0957 -0.3712 + 2184TIP3 H225422 1.506 6.379 0.918 0.5072 0.7564 2.5070 + 2185TIP3 OH225423 6.274 5.387 2.199 0.3659 0.2594 0.1994 + 2185TIP3 H125424 6.209 5.445 2.159 -1.0080 -1.4803 -0.2205 + 2185TIP3 H225425 6.255 5.390 2.293 0.7201 0.9430 0.2585 + 2186TIP3 OH225426 0.338 4.703 0.645 0.6388 -0.1647 -0.3637 + 2186TIP3 H125427 0.276 4.657 0.588 -0.7648 -0.6330 1.4557 + 2186TIP3 H225428 0.348 4.789 0.603 -0.1275 -0.5721 -1.4550 + 2187TIP3 OH225429 2.732 1.035 8.123 0.3940 0.2911 0.5183 + 2187TIP3 H125430 2.642 1.009 8.145 0.3813 1.3564 1.8470 + 2187TIP3 H225431 2.737 1.024 8.028 -1.4182 0.9748 0.3057 + 2188TIP3 OH225432 5.132 4.199 2.055 -0.7233 -0.1603 0.7461 + 2188TIP3 H125433 5.050 4.165 2.019 -0.0684 1.2810 -2.4645 + 2188TIP3 H225434 5.201 4.150 2.009 0.1804 1.6340 0.0893 + 2189TIP3 OH225435 6.023 6.622 2.406 -0.4287 0.3493 -0.1129 + 2189TIP3 H125436 6.094 6.604 2.344 -0.1613 0.7350 0.0780 + 2189TIP3 H225437 5.950 6.569 2.375 -0.5558 1.1394 -1.2465 + 2190TIP3 OH225438 6.420 2.028 0.335 -0.4060 -0.8819 0.4071 + 2190TIP3 H125439 6.488 1.960 0.330 -0.5131 -0.9587 -0.0783 + 2190TIP3 H225440 6.434 2.069 0.420 -0.4518 -1.6304 0.7870 + 2191TIP3 OH225441 5.242 4.013 2.373 0.4863 -0.4397 -0.2034 + 2191TIP3 H125442 5.241 3.921 2.397 -1.4672 -0.5635 -0.5964 + 2191TIP3 H225443 5.150 4.036 2.362 0.8785 1.7340 0.5177 + 2192TIP3 OH225444 1.661 4.991 1.547 -0.1897 0.2294 0.9247 + 2192TIP3 H125445 1.692 4.919 1.492 -0.1762 1.2864 -0.5234 + 2192TIP3 H225446 1.579 4.959 1.584 0.3498 -0.9209 1.1878 + 2193TIP3 OH225447 6.337 4.684 3.250 0.3773 -0.0613 -0.1808 + 2193TIP3 H125448 6.417 4.735 3.268 0.6737 -0.2255 -0.9838 + 2193TIP3 H225449 6.271 4.721 3.308 0.9705 0.2699 0.2906 + 2194TIP3 OH225450 2.664 4.005 9.795 0.3978 -0.0742 -0.2939 + 2194TIP3 H125451 2.722 3.934 9.766 0.5518 -0.0620 -0.0204 + 2194TIP3 H225452 2.722 4.064 9.844 0.0011 -0.4920 0.7099 + 2195TIP3 OH225453 3.169 2.892 9.962 -0.3695 -0.2891 -0.0285 + 2195TIP3 H125454 3.151 2.808 9.920 -0.3262 0.3156 -1.3135 + 2195TIP3 H225455 3.236 2.932 9.907 0.4044 0.1454 1.1779 + 2196TIP3 OH225456 4.113 1.072 8.728 0.0002 0.1830 -0.0770 + 2196TIP3 H125457 4.046 1.120 8.777 1.1467 2.1518 -0.3277 + 2196TIP3 H225458 4.142 1.134 8.661 1.5545 -0.8789 -0.4329 + 2197TIP3 OH225459 2.321 3.356 1.399 0.1069 -0.3376 -0.1358 + 2197TIP3 H125460 2.391 3.292 1.416 0.9460 0.4581 -0.5145 + 2197TIP3 H225461 2.305 3.349 1.305 -0.8866 -1.0634 0.0727 + 2198TIP3 OH225462 5.208 1.558 8.072 0.3952 0.5118 -0.1066 + 2198TIP3 H125463 5.226 1.545 8.165 1.0074 -0.8008 -0.3799 + 2198TIP3 H225464 5.288 1.529 8.028 -0.8363 -1.4872 -1.1674 + 2199TIP3 OH225465 5.137 2.867 1.698 -0.6926 0.0426 0.0331 + 2199TIP3 H125466 5.110 2.913 1.619 0.3923 0.5714 -0.0498 + 2199TIP3 H225467 5.231 2.852 1.686 -0.7845 -1.1226 0.6018 + 2200TIP3 OH225468 4.804 3.015 2.708 0.4935 -0.3085 -0.0367 + 2200TIP3 H125469 4.795 3.003 2.613 -1.1476 0.1680 0.0206 + 2200TIP3 H225470 4.793 3.109 2.721 -0.6766 -0.5360 0.7343 + 2201TIP3 OH225471 3.476 0.952 8.131 0.2430 0.0355 -0.3286 + 2201TIP3 H125472 3.537 0.878 8.130 -0.0011 -0.1686 -0.2646 + 2201TIP3 H225473 3.398 0.919 8.086 0.2211 0.3291 -0.5072 + 2202TIP3 OH225474 1.317 5.393 0.675 0.1585 0.0434 -0.3148 + 2202TIP3 H125475 1.227 5.391 0.706 0.2484 0.5986 -0.0044 + 2202TIP3 H225476 1.319 5.466 0.613 -0.0584 -1.1458 -1.7795 + 2203TIP3 OH225477 6.121 4.484 0.071 0.2223 0.0325 0.7461 + 2203TIP3 H125478 6.062 4.491 -0.004 -1.4811 0.6182 2.0541 + 2203TIP3 H225479 6.137 4.390 0.080 0.0050 -0.0848 -0.0313 + 2204TIP3 OH225480 2.929 1.331 8.224 -0.3298 -0.0907 0.0089 + 2204TIP3 H125481 3.008 1.276 8.228 -0.7241 -0.6327 2.4878 + 2204TIP3 H225482 2.948 1.403 8.285 -0.9788 0.9035 -0.9423 + 2205TIP3 OH225483 3.532 5.315 1.374 -0.0991 -0.2482 0.1692 + 2205TIP3 H125484 3.594 5.286 1.441 0.2337 2.4546 1.1835 + 2205TIP3 H225485 3.453 5.264 1.391 1.1905 -2.3902 0.0667 + 2206TIP3 OH225486 3.304 5.414 0.129 -0.0569 0.2525 -0.5368 + 2206TIP3 H125487 3.305 5.324 0.097 -0.0794 0.8879 -2.4704 + 2206TIP3 H225488 3.240 5.414 0.200 -0.5346 -1.1252 -0.9393 + 2207TIP3 OH225489 6.067 6.167 1.215 0.8151 -0.0015 -0.0047 + 2207TIP3 H125490 6.118 6.135 1.289 0.2832 -0.7165 0.0592 + 2207TIP3 H225491 6.018 6.091 1.184 -1.7833 1.0461 1.1873 + 2208TIP3 OH225492 2.220 5.889 8.294 0.0636 -0.5427 -0.4788 + 2208TIP3 H125493 2.286 5.929 8.352 -0.0215 -0.3108 -0.5398 + 2208TIP3 H225494 2.265 5.880 8.210 -0.4990 1.1903 -0.9988 + 2209TIP3 OH225495 4.402 3.425 0.677 0.1094 -0.2795 -0.0254 + 2209TIP3 H125496 4.389 3.431 0.772 0.1869 0.3510 -0.0508 + 2209TIP3 H225497 4.370 3.509 0.643 -1.1004 -0.9773 -0.6922 + 2210TIP3 OH225498 2.253 2.713 1.773 -0.1670 -0.4562 -0.9128 + 2210TIP3 H125499 2.255 2.784 1.837 -0.9158 -0.0804 -1.2863 + 2210TIP3 H225500 2.183 2.738 1.712 -1.3476 -2.1298 -0.3278 + 2211TIP3 OH225501 4.761 5.806 8.717 -0.1920 -0.0089 0.2113 + 2211TIP3 H125502 4.850 5.800 8.751 -0.1786 1.3604 0.4642 + 2211TIP3 H225503 4.747 5.899 8.702 -0.1936 -0.4718 -3.5920 + 2212TIP3 OH225504 6.258 4.413 1.062 -0.2738 0.1817 0.1920 + 2212TIP3 H125505 6.255 4.437 0.970 -0.9141 2.1690 0.6899 + 2212TIP3 H225506 6.204 4.334 1.069 -2.4249 1.4997 -0.7283 + 2213TIP3 OH225507 4.767 5.271 8.063 0.0312 0.4503 -0.4890 + 2213TIP3 H125508 4.779 5.219 8.142 1.2376 1.5368 0.0917 + 2213TIP3 H225509 4.676 5.301 8.067 -0.6820 -1.5282 -0.8283 + 2214TIP3 OH225510 3.909 1.241 9.719 0.4905 0.2531 0.6674 + 2214TIP3 H125511 3.897 1.319 9.774 0.1796 1.4173 -0.9897 + 2214TIP3 H225512 3.821 1.219 9.689 0.9707 1.6188 -1.9534 + 2215TIP3 OH225513 3.380 2.468 9.587 0.0044 0.1112 0.3110 + 2215TIP3 H125514 3.377 2.441 9.495 -0.1050 -0.8499 0.5929 + 2215TIP3 H225515 3.470 2.499 9.599 -0.8117 3.3633 -0.9515 + 2216TIP3 OH225516 6.066 4.792 0.770 -0.9266 -0.3936 0.2627 + 2216TIP3 H125517 6.036 4.823 0.855 -0.7439 -0.9749 0.5396 + 2216TIP3 H225518 6.005 4.722 0.746 -1.8766 0.7391 -0.7714 + 2217TIP3 OH225519 5.400 0.487 8.428 -0.1251 0.3054 -0.1678 + 2217TIP3 H125520 5.362 0.405 8.398 -1.2915 1.0473 -0.7670 + 2217TIP3 H225521 5.493 0.466 8.442 -0.7417 -1.6549 1.6909 + 2218TIP3 OH225522 2.740 4.625 8.407 0.1936 0.7421 -0.1589 + 2218TIP3 H125523 2.789 4.590 8.332 0.6744 0.6260 0.2051 + 2218TIP3 H225524 2.669 4.562 8.420 0.1892 0.6880 -0.4316 + 2219TIP3 OH225525 3.420 4.010 7.487 0.6542 -0.5852 -0.1875 + 2219TIP3 H125526 3.446 3.929 7.444 0.8965 -0.9123 0.5599 + 2219TIP3 H225527 3.349 4.044 7.433 0.3989 -1.4080 -0.3822 + 2220TIP3 OH225528 4.719 2.853 1.911 0.2958 -0.0600 -0.3627 + 2220TIP3 H125529 4.685 2.888 1.993 -1.8552 -1.5762 -0.5435 + 2220TIP3 H225530 4.709 2.758 1.918 1.2316 -0.3127 -1.8915 + 2221TIP3 OH225531 1.137 0.821 0.494 0.4072 0.4821 -1.0841 + 2221TIP3 H125532 1.068 0.887 0.486 2.7217 3.0235 -1.4163 + 2221TIP3 H225533 1.112 0.770 0.571 -1.0941 2.2406 -0.3297 + 2222TIP3 OH225534 3.227 5.457 1.907 -0.0465 0.0307 -0.3936 + 2222TIP3 H125535 3.235 5.540 1.860 0.5193 -0.7974 -1.8074 + 2222TIP3 H225536 3.304 5.407 1.881 0.2038 -0.5529 1.3005 + 2223TIP3 OH225537 4.466 2.346 10.001 0.0452 -0.1841 -0.0096 + 2223TIP3 H125538 4.413 2.289 9.944 1.5927 -1.4909 -0.2067 + 2223TIP3 H225539 4.522 2.285 10.049 2.8554 1.1961 -1.3023 + 2224TIP3 OH225540 3.556 4.242 7.464 0.3463 0.3347 0.3655 + 2224TIP3 H125541 3.595 4.266 7.548 1.6130 -0.0068 -0.0912 + 2224TIP3 H225542 3.543 4.147 7.470 -0.9113 0.5229 0.7002 + 2225TIP3 OH225543 1.669 5.277 1.737 -0.5569 -0.1312 -0.8453 + 2225TIP3 H125544 1.668 5.196 1.686 0.7872 -1.2100 0.7451 + 2225TIP3 H225545 1.732 5.261 1.808 -0.9514 1.9696 0.0745 + 2226TIP3 OH225546 3.184 2.214 0.211 0.4875 0.2467 0.6399 + 2226TIP3 H125547 3.254 2.265 0.168 -0.7982 1.0978 -0.5397 + 2226TIP3 H225548 3.203 2.222 0.305 0.4324 2.8312 0.5012 + 2227TIP3 OH225549 3.346 4.997 1.971 0.4713 -0.6574 0.7884 + 2227TIP3 H125550 3.296 4.916 1.966 -0.5567 0.0295 -1.1453 + 2227TIP3 H225551 3.286 5.060 2.012 0.4494 -0.3227 0.2495 + 2228TIP3 OH225552 5.116 3.445 9.074 0.5883 0.7065 -0.2122 + 2228TIP3 H125553 5.119 3.525 9.128 0.5962 1.3148 -1.0934 + 2228TIP3 H225554 5.194 3.396 9.101 2.5473 2.5813 -1.9844 + 2229TIP3 OH225555 4.468 5.384 7.737 0.2198 0.4094 -0.2684 + 2229TIP3 H125556 4.518 5.455 7.697 -0.0812 1.5352 1.2768 + 2229TIP3 H225557 4.517 5.362 7.816 -0.3894 -0.2045 -0.0524 + 2230TIP3 OH225558 5.669 3.857 8.553 0.2851 -0.2985 1.4375 + 2230TIP3 H125559 5.691 3.863 8.646 0.8969 -0.1978 1.2942 + 2230TIP3 H225560 5.747 3.819 8.512 -0.6735 -2.1433 1.2233 + 2231TIP3 OH225561 2.823 3.137 6.972 -0.0682 0.9221 0.1322 + 2231TIP3 H125562 2.865 3.220 6.952 -0.3400 1.0749 0.1991 + 2231TIP3 H225563 2.748 3.132 6.912 0.6273 0.1790 -0.7105 + 2232TIP3 OH225564 4.222 2.422 2.059 -0.0602 -0.1185 -0.0023 + 2232TIP3 H125565 4.205 2.431 2.152 0.3595 1.2327 -0.0244 + 2232TIP3 H225566 4.317 2.409 2.053 -0.3220 -2.4145 -0.1519 + 2233TIP3 OH225567 4.480 5.541 7.183 0.1907 -0.4360 -0.5349 + 2233TIP3 H125568 4.399 5.548 7.233 -0.2785 -0.2363 -1.3121 + 2233TIP3 H225569 4.478 5.616 7.123 1.1333 -0.2124 -0.2968 + 2234TIP3 OH225570 6.591 0.617 9.538 0.2469 -0.1559 -0.0689 + 2234TIP3 H125571 6.616 0.605 9.629 -0.1682 -0.0578 0.0614 + 2234TIP3 H225572 6.674 0.630 9.492 0.7006 -2.6864 -0.1157 + 2235TIP3 OH225573 0.757 6.647 9.446 0.2762 0.9039 -0.3024 + 2235TIP3 H125574 0.669 6.662 9.479 0.4422 1.2601 -0.0236 + 2235TIP3 H225575 0.789 6.733 9.420 0.2591 0.6722 -1.1255 + 2236TIP3 OH225576 2.478 5.700 1.425 -0.0944 0.2828 -0.6245 + 2236TIP3 H125577 2.468 5.609 1.452 1.6189 0.5233 1.0685 + 2236TIP3 H225578 2.535 5.696 1.348 2.1586 -0.0232 0.9539 + 2237TIP3 OH225579 4.759 6.234 7.516 -0.3397 -0.0996 -0.4259 + 2237TIP3 H125580 4.672 6.242 7.476 0.2134 0.3823 -1.5808 + 2237TIP3 H225581 4.804 6.315 7.492 0.6602 -0.6325 -0.4064 + 2238TIP3 OH225582 1.682 4.237 1.554 -0.5689 0.3956 -0.0246 + 2238TIP3 H125583 1.615 4.178 1.588 -1.0203 0.1126 -1.3339 + 2238TIP3 H225584 1.725 4.272 1.631 -3.2641 1.8135 0.9420 + 2239TIP3 OH225585 2.522 4.518 6.617 -0.0305 0.2735 -0.1046 + 2239TIP3 H125586 2.486 4.602 6.589 1.8889 0.5500 -1.9784 + 2239TIP3 H225587 2.616 4.532 6.621 0.0842 -0.4981 4.3148 + 2240TIP3 OH225588 3.061 0.347 0.958 -0.5717 0.0789 0.1874 + 2240TIP3 H125589 3.106 0.310 0.882 0.0633 -1.4422 1.2663 + 2240TIP3 H225590 3.013 0.422 0.923 2.8493 1.9094 -1.0357 + 2241TIP3 OH225591 5.086 4.733 0.674 -0.0456 1.0249 -0.5410 + 2241TIP3 H125592 5.175 4.766 0.685 -0.9109 3.3502 0.1128 + 2241TIP3 H225593 5.044 4.796 0.616 -0.4865 -1.7023 -3.5030 + 2242TIP3 OH225594 5.929 3.801 1.998 0.2306 -0.2154 -0.0798 + 2242TIP3 H125595 5.962 3.726 1.948 -0.4775 -0.4013 -0.2822 + 2242TIP3 H225596 5.994 3.814 2.067 -0.5468 -2.2614 1.1514 + 2243TIP3 OH225597 5.069 1.527 0.961 -0.0815 -0.0990 -0.1141 + 2243TIP3 H125598 5.109 1.477 0.889 -1.6350 -0.6012 -0.6937 + 2243TIP3 H225599 5.133 1.593 0.984 1.2890 -1.2179 -0.5950 + 2244TIP3 OH225600 0.296 1.239 8.445 -0.5760 -0.5944 0.5426 + 2244TIP3 H125601 0.379 1.193 8.460 -0.5676 -0.2400 1.6576 + 2244TIP3 H225602 0.318 1.331 8.453 -0.7869 -0.4121 -0.7354 + 2245TIP3 OH225603 1.882 2.499 1.934 -0.2733 -0.3212 0.2091 + 2245TIP3 H125604 1.919 2.576 1.890 1.1346 -1.9786 -1.6985 + 2245TIP3 H225605 1.804 2.532 1.978 0.1459 2.1481 -0.7227 + 2246TIP3 OH225606 1.685 4.504 7.207 0.1852 -0.9635 -0.0362 + 2246TIP3 H125607 1.650 4.591 7.225 1.3614 -0.2716 -0.8999 + 2246TIP3 H225608 1.766 4.501 7.258 0.3216 -1.4110 -0.2781 + 2247TIP3 OH225609 5.494 3.004 8.101 -0.1939 -0.5612 0.5934 + 2247TIP3 H125610 5.534 3.045 8.024 0.2423 0.0163 1.1072 + 2247TIP3 H225611 5.430 2.942 8.066 -0.1365 -0.1690 -0.2252 + 2248TIP3 OH225612 0.842 6.180 1.334 -0.6649 0.3555 0.1754 + 2248TIP3 H125613 0.808 6.102 1.379 -0.4295 -0.3288 -0.7937 + 2248TIP3 H225614 0.826 6.252 1.395 1.6721 -0.8146 2.3606 + 2249TIP3 OH225615 3.265 1.402 8.595 -0.0578 0.0474 0.6240 + 2249TIP3 H125616 3.178 1.426 8.563 -1.2753 -0.6941 3.1362 + 2249TIP3 H225617 3.258 1.310 8.620 1.8778 -0.4219 -0.3300 + 2250TIP3 OH225618 1.295 3.539 0.209 0.4622 0.1748 0.1223 + 2250TIP3 H125619 1.218 3.541 0.266 0.5439 1.1082 0.2170 + 2250TIP3 H225620 1.269 3.485 0.135 -0.5737 1.1423 -0.2438 + 2251TIP3 OH225621 4.913 5.483 7.386 -0.3363 0.4584 0.0858 + 2251TIP3 H125622 4.998 5.516 7.415 0.1675 -2.0851 1.8219 + 2251TIP3 H225623 4.927 5.389 7.372 -2.7789 0.0073 0.1485 + 2252TIP3 OH225624 1.967 0.115 8.436 0.0811 -0.8408 -0.1100 + 2252TIP3 H125625 1.884 0.074 8.459 -0.6610 1.3260 1.5181 + 2252TIP3 H225626 2.019 0.111 8.517 1.3786 -1.6870 -0.9538 + 2253TIP3 OH225627 2.643 0.536 8.597 -0.3455 -0.4879 0.6918 + 2253TIP3 H125628 2.600 0.619 8.576 0.1149 -0.4201 -0.0132 + 2253TIP3 H225629 2.695 0.555 8.676 -0.2912 -0.1268 0.5696 + 2254TIP3 OH225630 1.550 5.797 1.101 0.3724 0.8839 -0.0682 + 2254TIP3 H125631 1.510 5.807 1.188 -0.7126 -1.2594 -0.2541 + 2254TIP3 H225632 1.594 5.712 1.104 -0.7329 0.1711 -1.9447 + 2255TIP3 OH225633 2.519 5.345 0.447 0.2803 -0.3004 -0.3682 + 2255TIP3 H125634 2.548 5.393 0.525 -0.5068 -0.9402 0.3336 + 2255TIP3 H225635 2.438 5.388 0.420 -0.1994 -0.9487 0.0087 + 2256TIP3 OH225636 1.356 0.311 6.702 -0.1985 0.6199 0.8343 + 2256TIP3 H125637 1.350 0.386 6.760 -0.9224 2.4393 -1.4617 + 2256TIP3 H225638 1.273 0.310 6.655 0.1791 -1.0497 0.1319 + 2257TIP3 OH225639 2.403 3.617 9.460 -0.5542 -0.1075 0.0666 + 2257TIP3 H125640 2.451 3.563 9.396 0.3394 -1.8427 2.0907 + 2257TIP3 H225641 2.443 3.703 9.453 0.6910 -0.7072 -0.5487 + 2258TIP3 OH225642 1.303 5.127 7.406 0.2584 -0.4122 -0.4999 + 2258TIP3 H125643 1.348 5.208 7.431 -0.7588 -0.1015 0.3458 + 2258TIP3 H225644 1.266 5.146 7.320 -0.4381 0.2257 -0.0706 + 2259TIP3 OH225645 6.253 6.416 8.265 0.0335 -0.6155 -0.3091 + 2259TIP3 H125646 6.184 6.428 8.200 -1.7169 -3.2376 0.9037 + 2259TIP3 H225647 6.324 6.374 8.216 0.3452 0.9439 -1.2863 + 2260TIP3 OH225648 1.195 2.797 9.955 0.1473 0.2485 -0.2339 + 2260TIP3 H125649 1.231 2.846 10.028 0.7481 1.9219 -1.6074 + 2260TIP3 H225650 1.111 2.839 9.938 -0.8031 -1.2336 0.5326 + 2261TIP3 OH225651 3.599 3.523 2.244 0.1464 -0.3153 0.0331 + 2261TIP3 H125652 3.576 3.520 2.337 1.5513 -0.5604 0.3920 + 2261TIP3 H225653 3.611 3.431 2.220 0.6642 -0.1953 -0.1672 + 2262TIP3 OH225654 5.204 4.284 8.478 -0.1721 0.6676 -0.1478 + 2262TIP3 H125655 5.281 4.335 8.504 0.8437 -0.8787 -0.0401 + 2262TIP3 H225656 5.212 4.202 8.526 -2.0829 0.5957 0.1184 + 2263TIP3 OH225657 3.331 3.116 7.235 0.6740 -0.0534 0.0916 + 2263TIP3 H125658 3.393 3.151 7.170 2.0109 -1.3534 0.6002 + 2263TIP3 H225659 3.311 3.028 7.204 0.2350 -0.1805 0.7221 + 2264TIP3 OH225660 0.419 0.552 2.089 -0.2665 -0.2052 0.4133 + 2264TIP3 H125661 0.419 0.522 1.998 -0.7014 -0.5788 0.5308 + 2264TIP3 H225662 0.492 0.613 2.094 -0.2688 -0.1406 -0.2013 + 2265TIP3 OH225663 2.188 4.678 0.990 -0.0703 -0.1129 0.2474 + 2265TIP3 H125664 2.194 4.680 1.085 -0.4255 1.1880 0.2537 + 2265TIP3 H225665 2.098 4.703 0.971 0.2305 0.4541 -0.4552 + 2266TIP3 OH225666 1.141 1.604 9.236 -0.3980 -0.1485 -0.0001 + 2266TIP3 H125667 1.189 1.641 9.311 -2.0229 1.4958 0.3261 + 2266TIP3 H225668 1.193 1.529 9.209 1.1262 0.1886 1.7371 + 2267TIP3 OH225669 2.065 6.240 0.547 -0.4243 -0.0563 0.2459 + 2267TIP3 H125670 2.055 6.226 0.641 0.3776 -0.7735 0.2365 + 2267TIP3 H225671 2.025 6.326 0.532 -0.7963 -0.0474 1.1926 + 2268TIP3 OH225672 1.799 6.042 2.234 -0.2468 0.0461 -0.0076 + 2268TIP3 H125673 1.741 6.005 2.301 3.1300 -1.6666 2.2533 + 2268TIP3 H225674 1.821 6.129 2.267 -2.0621 1.0680 -1.3222 + 2269TIP3 OH225675 2.542 5.187 1.329 -0.2184 -0.3923 0.2346 + 2269TIP3 H125676 2.516 5.279 1.323 -0.2534 -0.4269 -0.2222 + 2269TIP3 H225677 2.604 5.183 1.401 0.0344 0.0506 0.0400 + 2270TIP3 OH225678 2.198 5.917 9.626 -0.0618 -0.4383 -0.3289 + 2270TIP3 H125679 2.286 5.955 9.616 0.0411 -0.4539 0.4671 + 2270TIP3 H225680 2.215 5.824 9.644 -0.2824 -0.6572 -1.1732 + 2271TIP3 OH225681 1.934 2.377 1.599 -0.2729 -0.2718 -0.1955 + 2271TIP3 H125682 1.904 2.427 1.675 -0.1685 0.7895 -0.8305 + 2271TIP3 H225683 1.979 2.442 1.544 -1.5111 -0.7160 -1.8060 + 2272TIP3 OH225684 2.390 0.165 6.678 0.2359 -0.1320 -0.0922 + 2272TIP3 H125685 2.407 0.259 6.685 0.1756 0.2324 -3.3165 + 2272TIP3 H225686 2.295 0.157 6.686 0.2254 0.1004 0.0360 + 2273TIP3 OH225687 2.308 1.682 9.289 -0.2805 -0.2926 0.6003 + 2273TIP3 H125688 2.296 1.709 9.198 0.9261 0.7790 0.7283 + 2273TIP3 H225689 2.386 1.627 9.288 0.0829 0.2052 1.0668 + 2274TIP3 OH225690 2.171 0.229 9.207 0.1558 0.1320 -0.1288 + 2274TIP3 H125691 2.173 0.276 9.124 1.7295 -2.9167 -2.0216 + 2274TIP3 H225692 2.260 0.239 9.242 -0.8482 2.5698 2.0810 + 2275TIP3 OH225693 3.535 5.030 7.324 -1.3304 -0.1367 -0.0763 + 2275TIP3 H125694 3.575 5.113 7.352 2.1955 -1.6927 0.0108 + 2275TIP3 H225695 3.529 5.038 7.229 -0.2224 -0.0543 -0.1544 + 2276TIP3 OH225696 3.499 2.504 2.014 -0.9969 0.1570 0.6593 + 2276TIP3 H125697 3.520 2.593 2.041 0.3993 0.2372 -0.5707 + 2276TIP3 H225698 3.492 2.455 2.096 0.9529 0.8336 1.2754 + 2277TIP3 OH225699 1.594 3.043 7.908 -0.2550 -0.5591 -0.8108 + 2277TIP3 H125700 1.508 3.062 7.873 -1.0888 0.2975 1.5107 + 2277TIP3 H225701 1.644 3.123 7.895 -0.6810 -0.1103 0.2190 + 2278TIP3 OH225702 0.978 1.873 0.930 -0.3674 0.8265 0.3667 + 2278TIP3 H125703 1.011 1.902 0.845 -1.8640 0.9698 -0.2010 + 2278TIP3 H225704 1.051 1.886 0.990 1.1671 -0.4947 -1.1194 + 2279TIP3 OH225705 5.941 4.986 2.298 -0.1956 -0.4759 0.5181 + 2279TIP3 H125706 5.917 4.934 2.374 0.5567 -0.0793 1.0378 + 2279TIP3 H225707 5.982 5.065 2.334 -0.4735 0.0476 -0.2795 + 2280TIP3 OH225708 5.337 6.323 7.777 -0.2867 -0.2062 -0.2602 + 2280TIP3 H125709 5.395 6.344 7.704 0.7608 0.9697 0.8675 + 2280TIP3 H225710 5.332 6.403 7.828 -1.6401 -0.7737 0.5532 + 2281TIP3 OH225711 4.922 5.221 7.290 0.6632 0.3573 0.0009 + 2281TIP3 H125712 4.998 5.168 7.264 0.9773 1.5220 -1.5985 + 2281TIP3 H225713 4.870 5.228 7.211 -1.5497 -0.9888 1.2313 + 2282TIP3 OH225714 5.995 5.096 1.965 -0.4400 0.0293 0.8770 + 2282TIP3 H125715 6.044 5.045 1.901 -1.3176 0.7991 -0.4660 + 2282TIP3 H225716 5.929 5.035 1.998 2.4774 -1.6853 4.2462 + 2283TIP3 OH225717 4.222 2.164 0.886 0.5248 0.1063 0.1032 + 2283TIP3 H125718 4.158 2.102 0.921 0.0530 0.7929 0.4766 + 2283TIP3 H225719 4.189 2.186 0.799 1.2822 -1.0012 -0.4828 + 2284TIP3 OH225720 0.742 4.843 2.248 -0.3792 0.7189 -0.7545 + 2284TIP3 H125721 0.661 4.792 2.247 0.2401 -0.3139 0.0018 + 2284TIP3 H225722 0.727 4.914 2.184 -1.7519 0.3768 -0.8360 + 2285TIP3 OH225723 4.241 3.433 7.988 -0.0983 0.3257 -0.0946 + 2285TIP3 H125724 4.163 3.404 8.037 -0.7424 0.2714 -1.1213 + 2285TIP3 H225725 4.314 3.390 8.033 -0.7283 -0.2170 0.4441 + 2286TIP3 OH225726 5.485 3.248 0.527 0.4286 0.2755 -0.2744 + 2286TIP3 H125727 5.484 3.264 0.621 -1.0042 1.1609 -0.4082 + 2286TIP3 H225728 5.547 3.311 0.492 0.9552 -0.0450 0.0603 + 2287TIP3 OH225729 6.265 0.717 2.324 -0.2131 -0.8674 -0.2746 + 2287TIP3 H125730 6.300 0.786 2.268 0.7669 -0.5553 0.6991 + 2287TIP3 H225731 6.188 0.756 2.365 0.3577 -0.3311 0.3014 + 2288TIP3 OH225732 4.483 5.242 1.851 -0.7752 -0.4990 -0.0093 + 2288TIP3 H125733 4.514 5.327 1.882 0.0306 -0.3506 -1.1874 + 2288TIP3 H225734 4.431 5.262 1.774 2.1677 -1.2204 -2.3872 + 2289TIP3 OH225735 2.517 5.346 2.085 0.2819 -0.0789 0.1655 + 2289TIP3 H125736 2.487 5.421 2.033 -0.7987 -0.4154 0.2935 + 2289TIP3 H225737 2.577 5.299 2.027 2.6053 1.9563 0.7383 + 2290TIP3 OH225738 2.008 3.473 7.748 0.4231 -0.0376 0.0019 + 2290TIP3 H125739 2.064 3.550 7.755 0.2447 0.1144 -0.2334 + 2290TIP3 H225740 2.028 3.422 7.827 0.3342 0.3866 0.3042 + 2291TIP3 OH225741 4.061 1.643 2.179 -0.2422 -0.4311 0.5351 + 2291TIP3 H125742 4.121 1.584 2.225 0.9120 -0.7429 -1.2676 + 2291TIP3 H225743 3.999 1.671 2.246 1.8561 -0.1619 2.4768 + 2292TIP3 OH225744 1.590 3.791 2.049 0.4677 0.2896 0.1554 + 2292TIP3 H125745 1.591 3.764 2.140 -0.6291 0.2902 0.1922 + 2292TIP3 H225746 1.682 3.800 2.025 0.7769 1.4454 1.6031 + 2293TIP3 OH225747 5.647 2.390 0.569 0.4752 -0.0108 -0.6690 + 2293TIP3 H125748 5.577 2.456 0.569 2.1228 1.8484 -0.9349 + 2293TIP3 H225749 5.603 2.309 0.593 -1.6197 1.2255 0.0212 + 2294TIP3 OH225750 1.023 1.592 7.771 -0.0600 -0.4442 -0.3462 + 2294TIP3 H125751 0.984 1.674 7.802 1.2130 0.2404 -0.4948 + 2294TIP3 H225752 1.008 1.593 7.676 -0.7394 -0.7737 -0.2468 + 2295TIP3 OH225753 5.737 1.363 0.595 0.8221 0.4701 0.0023 + 2295TIP3 H125754 5.832 1.356 0.584 1.1320 -1.7990 2.8537 + 2295TIP3 H225755 5.702 1.288 0.546 0.2714 1.9114 -1.9764 + 2296TIP3 OH225756 6.112 0.012 0.555 0.9636 0.4254 0.3236 + 2296TIP3 H125757 6.116 -0.002 0.460 1.1536 -0.8360 0.5050 + 2296TIP3 H225758 6.162 -0.060 0.593 -0.5703 -0.1113 1.4494 + 2297TIP3 OH225759 1.845 5.278 7.836 0.3686 0.4236 0.6193 + 2297TIP3 H125760 1.822 5.369 7.816 0.3315 0.2114 -0.3866 + 2297TIP3 H225761 1.823 5.267 7.928 -0.5144 1.1697 0.5133 + 2298TIP3 OH225762 4.046 6.659 1.985 -0.2525 0.1095 0.2717 + 2298TIP3 H125763 4.000 6.654 2.069 -0.5459 1.7152 0.2410 + 2298TIP3 H225764 4.132 6.623 2.003 0.1939 1.7592 1.6753 + 2299TIP3 OH225765 5.100 6.219 0.079 0.3055 -0.1643 0.2187 + 2299TIP3 H125766 5.191 6.192 0.078 -0.1301 -1.9495 -2.7786 + 2299TIP3 H225767 5.055 6.149 0.128 0.3033 -0.3378 -0.0288 + 2300TIP3 OH225768 3.300 2.719 6.959 -0.1722 -0.3623 0.5643 + 2300TIP3 H125769 3.327 2.761 7.040 3.4462 -0.5105 -0.3914 + 2300TIP3 H225770 3.239 2.650 6.986 -0.3744 0.6704 2.9131 + 2301TIP3 OH225771 6.332 1.146 8.865 0.4173 -0.2003 0.0944 + 2301TIP3 H125772 6.287 1.081 8.811 1.3663 -0.3270 -0.5547 + 2301TIP3 H225773 6.279 1.226 8.855 -0.3770 -0.6833 0.3659 + 2302TIP3 OH225774 6.294 4.330 2.288 0.1047 -0.1947 0.0314 + 2302TIP3 H125775 6.299 4.302 2.379 1.1265 -2.1598 -0.5618 + 2302TIP3 H225776 6.200 4.332 2.268 -0.0845 -2.2912 0.4594 + 2303TIP3 OH225777 2.893 3.925 8.059 -0.1653 -0.5986 -0.1501 + 2303TIP3 H125778 2.914 4.013 8.029 -1.8053 -0.4941 -1.1375 + 2303TIP3 H225779 2.884 3.874 7.979 -2.7202 -0.7863 0.1611 + 2304TIP3 OH225780 4.148 3.884 2.003 0.2804 -0.6261 -0.3236 + 2304TIP3 H125781 4.092 3.836 1.941 -2.2199 1.0908 0.4740 + 2304TIP3 H225782 4.132 3.842 2.087 0.1369 -0.0829 -0.0778 + 2305TIP3 OH225783 6.259 4.724 9.989 -0.3830 1.0900 0.1610 + 2305TIP3 H125784 6.227 4.634 9.988 1.3830 0.3972 -0.9926 + 2305TIP3 H225785 6.260 4.749 10.081 -2.2485 0.4693 0.3807 + 2306TIP3 OH225786 3.127 3.304 7.211 0.2541 -0.1348 -0.6649 + 2306TIP3 H125787 3.202 3.246 7.222 -0.6748 -1.5940 -1.6007 + 2306TIP3 H225788 3.106 3.299 7.117 -0.6274 0.7268 -0.5371 + 2307TIP3 OH225789 3.735 3.387 8.608 0.1660 -0.1814 -0.1959 + 2307TIP3 H125790 3.771 3.475 8.596 -0.4276 0.1864 0.6721 + 2307TIP3 H225791 3.723 3.354 8.519 -2.0618 1.6229 -0.6670 + 2308TIP3 OH225792 1.986 2.770 7.359 -0.3843 -0.0543 -0.0596 + 2308TIP3 H125793 1.931 2.781 7.281 -0.6322 -2.2839 -0.2464 + 2308TIP3 H225794 2.065 2.820 7.339 -1.2327 1.0170 -0.8949 + 2309TIP3 OH225795 1.646 0.893 7.397 0.4213 0.3300 0.1562 + 2309TIP3 H125796 1.633 0.854 7.310 -1.1080 0.3571 0.3343 + 2309TIP3 H225797 1.601 0.977 7.392 -0.8767 -0.2431 1.3501 + 2310TIP3 OH225798 3.393 3.567 6.696 -0.2428 0.6168 -0.6165 + 2310TIP3 H125799 3.320 3.560 6.635 -1.6979 0.9181 1.0142 + 2310TIP3 H225800 3.394 3.484 6.743 0.6504 0.5110 -0.7977 + 2311TIP3 OH225801 0.335 1.270 7.883 -0.0128 -1.0866 -0.1893 + 2311TIP3 H125802 0.294 1.310 7.807 0.1004 0.3191 0.4616 + 2311TIP3 H225803 0.427 1.294 7.877 -0.4365 1.4111 1.7634 + 2312TIP3 OH225804 6.148 2.016 0.839 -0.9275 0.4726 1.2865 + 2312TIP3 H125805 6.213 2.071 0.793 -0.8397 -1.2567 -0.8038 + 2312TIP3 H225806 6.199 1.971 0.907 -0.2927 0.4279 0.7903 + 2313TIP3 OH225807 6.625 3.221 9.564 0.5846 0.0194 -0.4440 + 2313TIP3 H125808 6.708 3.175 9.576 1.1743 0.2222 -3.1211 + 2313TIP3 H225809 6.650 3.309 9.538 -0.5090 0.5175 0.1343 + 2314TIP3 OH225810 4.536 0.564 2.682 -0.5029 0.6425 -0.4879 + 2314TIP3 H125811 4.525 0.554 2.776 -1.1058 -0.5719 -0.6653 + 2314TIP3 H225812 4.608 0.505 2.659 -1.4789 -0.3901 -1.0035 + 2315TIP3 OH225813 2.827 4.780 9.964 -0.1665 0.1776 -0.3826 + 2315TIP3 H125814 2.921 4.768 9.978 -0.4242 -0.6168 0.8171 + 2315TIP3 H225815 2.793 4.805 10.049 -1.0864 0.2243 -0.7511 + 2316TIP3 OH225816 0.010 1.351 9.967 -0.1162 0.0680 -0.3796 + 2316TIP3 H125817 -0.038 1.431 9.990 0.7202 1.1155 -2.0887 + 2316TIP3 H225818 0.101 1.370 9.993 -0.0353 -0.6142 -0.1587 + 2317TIP3 OH225819 0.647 4.509 9.267 0.1872 -0.2066 -0.6023 + 2317TIP3 H125820 0.558 4.517 9.301 1.4830 0.9348 2.9255 + 2317TIP3 H225821 0.664 4.594 9.227 -0.0962 -0.2155 -0.7469 + 2318TIP3 OH225822 5.208 2.854 8.773 0.0338 0.1577 0.1031 + 2318TIP3 H125823 5.204 2.807 8.856 -1.9504 -0.1893 -0.1471 + 2318TIP3 H225824 5.128 2.906 8.770 0.0788 0.1938 -1.5761 + 2319TIP3 OH225825 2.903 6.002 9.387 0.1664 0.4076 0.6761 + 2319TIP3 H125826 2.939 5.994 9.299 -1.7250 0.1651 -0.1136 + 2319TIP3 H225827 2.912 6.095 9.409 0.9811 0.4026 0.3980 + 2320TIP3 OH225828 4.652 1.790 8.272 -0.4050 -0.0154 -0.3228 + 2320TIP3 H125829 4.731 1.736 8.286 -0.9240 -1.0544 -1.2302 + 2320TIP3 H225830 4.646 1.799 8.177 -1.1949 0.3531 -0.2411 + 2321TIP3 OH225831 2.008 2.711 2.571 0.5390 0.0890 -0.3761 + 2321TIP3 H125832 2.057 2.629 2.560 1.4549 0.3788 1.2559 + 2321TIP3 H225833 1.927 2.685 2.614 -0.4816 -0.2902 -2.4032 + 2322TIP3 OH225834 2.549 0.770 7.583 -0.4584 -0.3305 -0.2786 + 2322TIP3 H125835 2.534 0.743 7.492 -0.7084 0.9440 -0.6368 + 2322TIP3 H225836 2.627 0.826 7.578 0.0625 -0.9880 0.4357 + 2323TIP3 OH225837 6.132 1.124 0.042 -0.8250 -0.0630 0.1357 + 2323TIP3 H125838 6.179 1.106 -0.040 1.5715 1.0771 1.1771 + 2323TIP3 H225839 6.159 1.055 0.102 -1.1796 0.1176 0.5127 + 2324TIP3 OH225840 6.108 0.318 8.473 -0.5341 0.2858 -0.1511 + 2324TIP3 H125841 6.174 0.385 8.456 0.0372 -0.1787 0.1981 + 2324TIP3 H225842 6.026 0.357 8.443 -0.3893 1.5740 1.0147 + 2325TIP3 OH225843 5.624 3.007 8.711 0.2833 0.6563 -0.4667 + 2325TIP3 H125844 5.555 3.012 8.645 0.8209 1.7391 -0.9691 + 2325TIP3 H225845 5.668 2.923 8.694 0.7080 1.1317 -1.7893 + 2326TIP3 OH225846 1.029 0.011 7.849 0.1772 -0.0694 -0.4762 + 2326TIP3 H125847 1.029 0.068 7.772 -0.1488 0.7675 0.1204 + 2326TIP3 H225848 1.116 0.022 7.887 -0.0268 0.3784 -0.1246 + 2327TIP3 OH225849 0.558 0.527 1.038 0.2936 -0.0058 0.6505 + 2327TIP3 H125850 0.574 0.464 0.968 0.6203 -1.1588 1.7334 + 2327TIP3 H225851 0.474 0.502 1.075 -1.1599 2.1861 -0.9390 + 2328TIP3 OH225852 5.075 6.251 8.851 -0.5182 0.3831 -0.4545 + 2328TIP3 H125853 5.131 6.173 8.851 0.9120 1.3646 -0.5903 + 2328TIP3 H225854 5.028 6.246 8.768 0.9512 0.5745 -1.3481 + 2329TIP3 OH225855 0.603 6.500 0.015 -0.4251 -0.2313 0.4184 + 2329TIP3 H125856 0.633 6.460 -0.066 1.2713 1.7110 0.0080 + 2329TIP3 H225857 0.662 6.574 0.029 -1.6324 0.4168 2.6188 + 2330TIP3 OH225858 6.673 6.649 7.635 0.4270 -0.1880 -0.5510 + 2330TIP3 H125859 6.637 6.655 7.724 0.7498 -1.0280 -0.3632 + 2330TIP3 H225860 6.701 6.739 7.616 0.5241 -0.0298 0.2643 + 2331TIP3 OH225861 1.298 1.140 0.430 -0.7420 -0.1728 0.5359 + 2331TIP3 H125862 1.389 1.169 0.426 -1.0110 0.5747 -0.3033 + 2331TIP3 H225863 1.296 1.062 0.374 -1.0193 0.9395 -1.0539 + 2332TIP3 OH225864 0.883 0.966 0.305 0.2688 -0.0764 1.2237 + 2332TIP3 H125865 0.827 0.918 0.243 1.2531 2.0653 -1.4906 + 2332TIP3 H225866 0.968 0.972 0.262 0.9335 1.7952 2.6709 + 2333TIP3 OH225867 2.734 4.891 7.099 -0.2625 0.0199 -0.2472 + 2333TIP3 H125868 2.684 4.812 7.077 1.2809 -0.8162 -0.9097 + 2333TIP3 H225869 2.809 4.889 7.040 1.6166 0.1588 1.9885 + 2334TIP3 OH225870 4.126 3.193 3.249 0.4116 -0.3185 -0.4384 + 2334TIP3 H125871 4.215 3.202 3.218 0.5172 2.3029 0.4080 + 2334TIP3 H225872 4.130 3.123 3.315 1.5648 -1.0299 -1.2465 + 2335TIP3 OH225873 1.075 1.496 0.156 0.5842 0.4194 -0.0464 + 2335TIP3 H125874 1.013 1.516 0.226 1.2432 -0.5201 0.8474 + 2335TIP3 H225875 1.064 1.567 0.093 -0.5002 0.9339 0.6888 + 2336TIP3 OH225876 1.100 0.612 9.253 -0.7806 -0.5332 0.5677 + 2336TIP3 H125877 1.059 0.540 9.205 -2.7482 0.9173 -0.0550 + 2336TIP3 H225878 1.031 0.645 9.310 -0.5759 2.0642 -0.5532 + 2337TIP3 OH225879 2.729 6.079 2.354 0.7473 0.7052 -0.3917 + 2337TIP3 H125880 2.691 6.048 2.436 -0.8750 1.0702 -0.9687 + 2337TIP3 H225881 2.808 6.026 2.342 -0.5227 -1.3696 -0.0230 + 2338TIP3 OH225882 3.135 1.773 2.097 -0.3074 0.8056 -0.8144 + 2338TIP3 H125883 3.178 1.858 2.091 -0.5518 0.9889 -0.0332 + 2338TIP3 H225884 3.203 1.713 2.127 -0.3829 0.9270 -0.3978 + 2339TIP3 OH225885 2.027 0.883 0.717 0.2467 -0.4090 -0.4886 + 2339TIP3 H125886 2.042 0.791 0.742 1.3587 0.3653 2.0404 + 2339TIP3 H225887 2.102 0.906 0.663 -1.1022 -1.5224 -2.9638 + 2340TIP3 OH225888 5.815 1.450 0.248 -0.5349 -0.8984 -0.3560 + 2340TIP3 H125889 5.737 1.398 0.267 -0.8898 -1.2774 -2.5642 + 2340TIP3 H225890 5.861 1.401 0.180 -0.1711 0.9814 -1.5512 + 2341TIP3 OH225891 0.314 6.299 8.398 0.4804 -0.1084 -0.0464 + 2341TIP3 H125892 0.392 6.351 8.378 1.3866 -0.5508 2.0640 + 2341TIP3 H225893 0.327 6.271 8.489 -1.1170 -2.0197 -0.3500 + 2342TIP3 OH225894 5.023 4.300 1.757 -0.3021 -0.2601 -0.0739 + 2342TIP3 H125895 5.080 4.373 1.782 -1.3263 -0.3028 2.8395 + 2342TIP3 H225896 5.076 4.221 1.775 -0.3879 -0.2640 0.1681 + 2343TIP3 OH225897 0.065 5.815 9.158 -0.4837 0.2125 -0.3129 + 2343TIP3 H125898 0.094 5.881 9.095 2.6330 -0.9732 -0.3432 + 2343TIP3 H225899 0.012 5.754 9.107 3.0020 -1.4353 -2.3924 + 2344TIP3 OH225900 1.841 0.742 7.704 -0.8817 0.4372 0.1719 + 2344TIP3 H125901 1.907 0.722 7.770 -1.2066 2.6554 1.2914 + 2344TIP3 H225902 1.889 0.793 7.637 -0.6174 -1.5383 -1.2205 + 2345TIP3 OH225903 1.969 0.638 0.412 -0.5504 0.5235 -0.8086 + 2345TIP3 H125904 1.876 0.647 0.430 -0.1839 2.0154 0.5864 + 2345TIP3 H225905 1.983 0.691 0.333 -0.4558 2.7366 0.6036 + 2346TIP3 OH225906 3.500 3.822 8.521 0.2264 -0.0060 0.3140 + 2346TIP3 H125907 3.500 3.891 8.587 1.6413 0.6033 -0.2805 + 2346TIP3 H225908 3.460 3.863 8.444 1.4186 0.3093 -0.1613 + 2347TIP3 OH225909 3.406 4.925 9.192 0.2884 0.1294 0.9040 + 2347TIP3 H125910 3.498 4.935 9.217 0.5071 0.1989 0.1008 + 2347TIP3 H225911 3.398 4.834 9.164 1.0079 0.9541 -2.4168 + 2348TIP3 OH225912 2.560 0.103 8.548 0.3316 -0.1389 0.3067 + 2348TIP3 H125913 2.528 0.089 8.459 0.1027 1.2040 0.1535 + 2348TIP3 H225914 2.649 0.134 8.537 0.2476 0.1884 0.5323 + 2349TIP3 OH225915 4.785 4.534 1.366 -0.1748 0.9515 0.0505 + 2349TIP3 H125916 4.783 4.623 1.330 -0.3059 0.4157 -1.3225 + 2349TIP3 H225917 4.762 4.478 1.292 -0.8421 -0.1809 1.0781 + 2350TIP3 OH225918 5.095 0.426 9.176 0.0941 -0.0828 0.0963 + 2350TIP3 H125919 5.068 0.422 9.268 -1.6861 -0.0419 -0.3901 + 2350TIP3 H225920 5.188 0.405 9.178 -0.0221 -0.6240 1.8535 + 2351TIP3 OH225921 5.528 0.262 2.417 0.1214 -0.0466 0.3084 + 2351TIP3 H125922 5.482 0.232 2.496 0.5804 -0.5596 0.3919 + 2351TIP3 H225923 5.545 0.181 2.368 -1.3962 0.3904 -1.0131 + 2352TIP3 OH225924 2.867 4.166 9.892 0.7961 -0.0870 0.1705 + 2352TIP3 H125925 2.823 4.201 9.969 -0.8301 0.5638 -0.9812 + 2352TIP3 H225926 2.912 4.241 9.854 -0.6975 0.2778 -0.9789 + 2353TIP3 OH225927 4.862 5.727 6.434 0.0505 0.3748 -0.2932 + 2353TIP3 H125928 4.930 5.782 6.474 1.2266 0.6359 -2.5163 + 2353TIP3 H225929 4.906 5.645 6.413 -0.9384 -0.3228 0.2812 + 2354TIP3 OH225930 0.721 1.992 2.677 0.2035 0.3313 0.5098 + 2354TIP3 H125931 0.715 1.901 2.706 2.0722 -0.6361 -1.8113 + 2354TIP3 H225932 0.670 2.041 2.741 -0.3510 -2.2576 2.1942 + 2355TIP3 OH225933 2.341 1.675 2.393 -0.2765 -0.0595 -0.0194 + 2355TIP3 H125934 2.338 1.594 2.343 1.0253 -0.9805 1.2881 + 2355TIP3 H225935 2.428 1.712 2.375 -0.6565 0.7661 -0.1924 + 2356TIP3 OH225936 6.637 6.526 6.522 -0.6344 -0.2090 -0.4318 + 2356TIP3 H125937 6.693 6.562 6.454 0.4637 -0.9758 0.0373 + 2356TIP3 H225938 6.571 6.475 6.475 -0.7539 0.4238 -0.9695 + 2357TIP3 OH225939 3.150 4.492 8.139 0.0451 0.3433 0.4344 + 2357TIP3 H125940 3.071 4.493 8.085 1.0261 1.8050 -1.0852 + 2357TIP3 H225941 3.209 4.555 8.096 1.9789 -0.5864 1.5973 + 2358TIP3 OH225942 0.454 2.129 3.291 -0.1816 0.0653 -0.0412 + 2358TIP3 H125943 0.367 2.103 3.259 0.2141 0.4237 -1.4935 + 2358TIP3 H225944 0.489 2.049 3.331 0.6233 -1.5515 -3.5544 + 2359TIP3 OH225945 3.676 5.955 8.883 0.2322 -0.2731 -0.6839 + 2359TIP3 H125946 3.674 5.895 8.809 1.0468 1.1010 -1.8572 + 2359TIP3 H225947 3.722 5.907 8.952 1.9569 -0.5798 -1.9991 + 2360TIP3 OH225948 1.484 1.427 9.725 0.4656 0.1663 0.0503 + 2360TIP3 H125949 1.412 1.477 9.763 0.6164 -0.3018 0.9947 + 2360TIP3 H225950 1.541 1.492 9.685 0.7415 0.7808 1.3908 + 2361TIP3 OH225951 0.127 3.006 0.598 -0.0890 -0.5235 -0.3902 + 2361TIP3 H125952 0.108 2.951 0.521 0.2853 -1.1015 -0.0743 + 2361TIP3 H225953 0.222 3.000 0.608 -0.1070 -0.2093 -0.0601 + 2362TIP3 OH225954 4.714 5.466 8.516 0.3483 0.3545 0.2908 + 2362TIP3 H125955 4.755 5.389 8.556 0.4669 0.5798 0.6052 + 2362TIP3 H225956 4.670 5.432 8.438 2.4369 0.3298 -0.9451 + 2363TIP3 OH225957 2.080 3.789 9.973 -0.6264 0.4037 -0.0274 + 2363TIP3 H125958 2.017 3.717 9.976 0.4255 -0.7061 -2.1756 + 2363TIP3 H225959 2.043 3.853 9.913 0.9181 -1.0412 -2.7021 + 2364TIP3 OH225960 3.233 3.796 2.265 -0.0608 0.4305 -0.2377 + 2364TIP3 H125961 3.174 3.870 2.251 -0.1529 0.4359 0.1828 + 2364TIP3 H225962 3.290 3.796 2.187 0.7195 1.6708 0.3097 + 2365TIP3 OH225963 2.341 6.509 9.793 -0.6620 -0.2838 -0.2665 + 2365TIP3 H125964 2.311 6.594 9.763 -3.8604 -0.8739 0.8352 + 2365TIP3 H225965 2.347 6.518 9.888 -1.5574 -1.4053 -0.0856 + 2366TIP3 OH225966 4.132 2.624 0.706 -0.4014 0.5501 0.5704 + 2366TIP3 H125967 4.049 2.601 0.665 -0.6094 0.5257 1.0025 + 2366TIP3 H225968 4.132 2.720 0.711 0.3727 0.6764 -1.0346 + 2367TIP3 OH225969 3.678 4.930 1.416 -0.3788 0.0390 -0.1000 + 2367TIP3 H125970 3.646 4.857 1.363 0.9991 0.1987 -1.2006 + 2367TIP3 H225971 3.723 4.888 1.490 -3.1257 -0.1894 1.5765 + 2368TIP3 OH225972 5.457 2.556 7.057 -0.5079 -0.6512 -0.2693 + 2368TIP3 H125973 5.435 2.465 7.077 0.9163 -0.7016 1.2330 + 2368TIP3 H225974 5.505 2.552 6.975 0.6612 -1.4205 0.4329 + 2369TIP3 OH225975 0.637 6.677 0.510 0.0318 0.0406 -0.1837 + 2369TIP3 H125976 0.630 6.653 0.602 -3.0684 0.9188 -0.0953 + 2369TIP3 H225977 0.688 6.605 0.471 1.7869 -0.1335 2.2106 + 2370TIP3 OH225978 2.033 6.433 1.731 0.1305 -0.2482 0.6281 + 2370TIP3 H125979 2.119 6.423 1.691 0.0960 0.2125 0.4276 + 2370TIP3 H225980 2.043 6.508 1.790 0.4122 -1.4389 2.1394 + 2371TIP3 OH225981 0.072 1.638 0.385 -0.0626 0.2304 0.4514 + 2371TIP3 H125982 0.155 1.657 0.340 -0.7516 1.0985 -0.5018 + 2371TIP3 H225983 0.098 1.597 0.467 1.3175 0.5631 0.2062 + 2372TIP3 OH225984 0.995 4.170 9.953 -0.6336 -0.0132 -0.1287 + 2372TIP3 H125985 1.055 4.096 9.963 2.2944 2.2571 0.2269 + 2372TIP3 H225986 0.917 4.143 10.002 0.3972 -2.7285 0.2118 + 2373TIP3 OH225987 3.623 5.426 9.237 0.3513 -0.2158 0.1690 + 2373TIP3 H125988 3.638 5.518 9.260 -1.7898 0.8144 -2.0930 + 2373TIP3 H225989 3.662 5.416 9.150 1.5139 -1.8286 0.8080 + 2374TIP3 OH225990 5.422 2.935 1.695 0.1574 0.6250 0.1581 + 2374TIP3 H125991 5.383 2.993 1.760 -1.8346 0.3798 -0.7352 + 2374TIP3 H225992 5.442 2.991 1.621 -0.3470 0.4350 -0.1273 + 2375TIP3 OH225993 3.157 0.611 0.739 -0.2654 0.4857 -0.0218 + 2375TIP3 H125994 3.084 0.606 0.801 -0.4556 0.8733 -0.2065 + 2375TIP3 H225995 3.152 0.700 0.705 -0.9729 -0.1090 -1.5671 + 2376TIP3 OH225996 1.054 3.436 8.416 -0.1365 -0.3386 0.0852 + 2376TIP3 H125997 0.987 3.367 8.423 0.3095 -0.7033 0.8894 + 2376TIP3 H225998 1.120 3.399 8.357 1.2047 -1.5681 2.2194 + 2377TIP3 OH225999 1.171 5.741 8.237 0.4354 -0.1697 -0.1954 + 2377TIP3 H126000 1.150 5.827 8.203 -1.9336 -0.9584 -0.9652 + 2377TIP3 H226001 1.260 5.723 8.207 -0.0324 0.8963 -2.4125 + 2378TIP3 OH226002 0.659 0.368 7.969 -0.1900 -0.5785 0.1803 + 2378TIP3 H126003 0.623 0.336 7.887 -1.2078 1.1736 -0.1169 + 2378TIP3 H226004 0.752 0.381 7.951 0.0327 -2.2823 0.0075 + 2379TIP3 OH226005 6.444 5.375 1.216 0.5001 -0.7193 0.0077 + 2379TIP3 H126006 6.432 5.297 1.270 0.6145 -1.0558 -0.4489 + 2379TIP3 H226007 6.504 5.347 1.147 -1.4965 -0.9579 -1.6914 + 2380TIP3 OH226008 2.276 1.204 1.184 -0.2198 0.1166 0.0196 + 2380TIP3 H126009 2.250 1.195 1.276 -1.7995 1.3749 -0.2549 + 2380TIP3 H226010 2.326 1.285 1.181 1.2169 -0.7398 0.0066 + 2381TIP3 OH226011 0.104 2.769 7.673 0.4900 0.4879 0.1359 + 2381TIP3 H126012 0.101 2.844 7.613 -1.2090 0.9793 0.7724 + 2381TIP3 H226013 0.136 2.806 7.755 0.7958 0.2471 0.1289 + 2382TIP3 OH226014 6.531 1.385 1.870 -0.7667 -1.2146 -0.2153 + 2382TIP3 H126015 6.565 1.305 1.911 -2.4044 -1.9169 -0.1715 + 2382TIP3 H226016 6.577 1.390 1.786 2.3182 0.0112 1.3513 + 2383TIP3 OH226017 3.724 6.399 1.870 -0.0405 0.0027 0.4499 + 2383TIP3 H126018 3.818 6.393 1.855 -0.1361 -1.1423 0.1804 + 2383TIP3 H226019 3.692 6.309 1.857 -1.0216 0.1671 1.5408 + 2384TIP3 OH226020 2.212 5.361 9.100 0.4315 0.2845 0.0496 + 2384TIP3 H126021 2.186 5.440 9.052 -0.9322 -0.3555 -0.3115 + 2384TIP3 H226022 2.149 5.295 9.073 -1.2652 0.2054 3.6537 + 2385TIP3 OH226023 4.760 3.518 9.529 0.3938 -0.2393 -0.0387 + 2385TIP3 H126024 4.793 3.442 9.481 1.2470 -1.2202 1.9931 + 2385TIP3 H226025 4.819 3.590 9.504 1.8503 -1.1185 0.7267 + 2386TIP3 OH226026 3.822 4.000 8.685 0.3097 -0.4126 0.2208 + 2386TIP3 H126027 3.881 3.976 8.756 -1.2454 -0.2968 1.6130 + 2386TIP3 H226028 3.740 3.955 8.705 -0.5976 0.7221 -0.7447 + 2387TIP3 OH226029 6.517 4.576 1.635 -0.1245 0.2988 0.5078 + 2387TIP3 H126030 6.555 4.529 1.561 0.2608 0.7449 0.4252 + 2387TIP3 H226031 6.461 4.510 1.678 -1.2944 0.3465 -0.8490 + 2388TIP3 OH226032 2.863 3.965 9.008 -0.4278 -0.6064 0.2749 + 2388TIP3 H126033 2.783 3.913 9.004 -1.2666 0.7644 -1.5268 + 2388TIP3 H226034 2.835 4.055 8.993 1.2013 0.2120 1.7587 + 2389TIP3 OH226035 0.216 4.260 8.837 -0.1291 0.1972 0.2045 + 2389TIP3 H126036 0.248 4.347 8.811 -0.6817 -0.0541 -1.4371 + 2389TIP3 H226037 0.293 4.204 8.834 0.1097 0.4893 0.6665 + 2390TIP3 OH226038 0.862 3.268 3.133 -0.4667 -0.1480 -0.0494 + 2390TIP3 H126039 0.860 3.333 3.204 1.0057 -0.0677 -0.0418 + 2390TIP3 H226040 0.942 3.289 3.084 -0.7130 -1.0939 -0.8802 + 2391TIP3 OH226041 4.296 0.860 2.091 0.8645 0.3650 0.0316 + 2391TIP3 H126042 4.206 0.876 2.119 0.3645 1.0781 -1.8835 + 2391TIP3 H226043 4.348 0.920 2.145 0.0705 0.8708 0.2505 + 2392TIP3 OH226044 1.479 1.212 1.416 -0.5051 0.1028 0.0581 + 2392TIP3 H126045 1.566 1.216 1.454 -0.3114 -0.3456 -0.3146 + 2392TIP3 H226046 1.420 1.235 1.487 -0.1551 -0.6921 0.6309 + 2393TIP3 OH226047 5.085 0.233 3.023 -0.1390 0.7572 -0.1068 + 2393TIP3 H126048 5.163 0.196 3.066 -0.4120 0.1091 -0.1653 + 2393TIP3 H226049 5.026 0.159 3.013 -0.2665 0.9926 -1.1998 + 2394TIP3 OH226050 2.440 6.035 8.377 -0.7050 0.1879 0.2381 + 2394TIP3 H126051 2.494 5.976 8.430 -0.3035 0.8996 0.6270 + 2394TIP3 H226052 2.427 6.112 8.432 1.1420 1.6877 -1.2720 + 2395TIP3 OH226053 4.044 2.375 7.167 0.2451 -0.1363 -0.3954 + 2395TIP3 H126054 4.104 2.302 7.182 -0.2644 -0.4457 0.1964 + 2395TIP3 H226055 4.099 2.445 7.131 1.2026 -0.0034 1.2380 + 2396TIP3 OH226056 4.520 3.067 3.343 0.1290 -0.3153 -0.1334 + 2396TIP3 H126057 4.577 3.141 3.367 -0.0910 -0.2296 0.1289 + 2396TIP3 H226058 4.441 3.080 3.395 0.7299 -1.6339 1.1707 + 2397TIP3 OH226059 5.935 5.898 1.452 0.0652 0.2233 0.3502 + 2397TIP3 H126060 5.852 5.911 1.407 -0.3365 -1.5354 0.4913 + 2397TIP3 H226061 5.994 5.964 1.415 -0.2662 -1.0292 -2.6817 + 2398TIP3 OH226062 6.187 4.400 0.497 0.5760 -0.3461 -0.5058 + 2398TIP3 H126063 6.172 4.334 0.429 -1.4348 -0.9343 0.4162 + 2398TIP3 H226064 6.224 4.351 0.571 0.6143 -0.1370 -0.3845 + 2399TIP3 OH226065 1.457 0.617 2.226 -0.2083 0.4778 -0.3762 + 2399TIP3 H126066 1.384 0.674 2.201 0.0049 1.1627 0.5020 + 2399TIP3 H226067 1.499 0.594 2.143 -0.2218 1.7200 -0.7557 + 2400TIP3 OH226068 1.561 1.765 8.414 -0.3770 0.6906 -0.5599 + 2400TIP3 H126069 1.569 1.672 8.393 0.5464 0.5871 0.1955 + 2400TIP3 H226070 1.514 1.768 8.497 -1.2620 0.9622 -1.0479 + 2401TIP3 OH226071 1.103 2.400 1.508 -0.5566 0.0511 0.3024 + 2401TIP3 H126072 1.051 2.472 1.473 0.3652 0.1606 -0.9047 + 2401TIP3 H226073 1.063 2.380 1.593 -3.0526 -0.4169 -0.9066 + 2402TIP3 OH226074 4.792 6.338 0.305 -0.6239 0.4972 -0.1410 + 2402TIP3 H126075 4.794 6.384 0.221 -0.9560 0.3273 -0.2441 + 2402TIP3 H226076 4.862 6.379 0.356 1.4426 -1.1721 -1.4285 + 2403TIP3 OH226077 2.291 3.611 9.164 -0.0144 -0.3643 0.7627 + 2403TIP3 H126078 2.292 3.632 9.071 0.5446 0.8332 1.0163 + 2403TIP3 H226079 2.297 3.696 9.208 2.6422 -1.0376 1.8704 + 2404TIP3 OH226080 6.434 3.271 8.097 0.0392 0.4218 0.1328 + 2404TIP3 H126081 6.363 3.315 8.143 0.0771 -0.1283 0.7290 + 2404TIP3 H226082 6.391 3.204 8.044 0.0747 0.3799 0.1566 + 2405TIP3 OH226083 4.723 3.839 7.060 0.1148 0.1277 -0.1045 + 2405TIP3 H126084 4.678 3.833 6.976 -0.5593 -2.0850 0.3462 + 2405TIP3 H226085 4.670 3.900 7.111 -1.9121 -1.6811 0.0860 + 2406TIP3 OH226086 3.748 1.981 2.220 -0.0611 0.5778 0.3532 + 2406TIP3 H126087 3.739 1.886 2.231 2.4035 0.4031 1.5780 + 2406TIP3 H226088 3.817 2.006 2.282 2.1571 2.5308 -2.6210 + 2407TIP3 OH226089 3.814 6.490 7.289 -0.1420 -0.1359 0.2758 + 2407TIP3 H126090 3.854 6.430 7.352 0.0716 -1.3296 -0.9431 + 2407TIP3 H226091 3.888 6.528 7.242 -0.2899 0.8854 0.8475 + 2408TIP3 OH226092 3.687 2.635 0.719 -0.4302 -0.4419 0.2261 + 2408TIP3 H126093 3.655 2.577 0.649 0.4561 -1.8883 0.9524 + 2408TIP3 H226094 3.609 2.660 0.767 -1.0707 0.6385 -1.2954 + 2409TIP3 OH226095 0.338 5.585 8.632 0.0096 0.5987 -0.6673 + 2409TIP3 H126096 0.365 5.559 8.720 -1.5914 -0.0986 -0.3442 + 2409TIP3 H226097 0.273 5.654 8.646 -1.7483 -0.8833 -1.1702 + 2410TIP3 OH226098 4.985 4.825 8.718 0.1293 -0.1308 -0.5076 + 2410TIP3 H126099 5.060 4.766 8.716 1.5387 1.5554 -2.3397 + 2410TIP3 H226100 5.017 4.903 8.764 0.2547 1.3880 -2.9502 + 2411TIP3 OH226101 0.212 2.258 1.112 -0.0174 -0.0842 -0.3626 + 2411TIP3 H126102 0.221 2.165 1.091 -0.2841 -0.2887 0.4126 + 2411TIP3 H226103 0.252 2.267 1.198 -0.1609 0.4848 -0.3531 + 2412TIP3 OH226104 4.105 5.899 2.385 -0.2006 0.2044 0.2689 + 2412TIP3 H126105 4.181 5.908 2.328 0.3727 0.3483 1.0493 + 2412TIP3 H226106 4.084 5.806 2.383 -0.9874 0.3692 -1.1777 + 2413TIP3 OH226107 5.221 6.354 0.612 0.0684 -0.1324 -0.1837 + 2413TIP3 H126108 5.307 6.392 0.596 0.6503 -0.8084 1.1376 + 2413TIP3 H226109 5.237 6.284 0.676 -1.2040 -1.4196 -1.1990 + 2414TIP3 OH226110 6.213 3.151 9.775 0.6927 -0.0980 -0.4920 + 2414TIP3 H126111 6.211 3.160 9.680 0.8772 -1.8614 -0.7049 + 2414TIP3 H226112 6.304 3.132 9.796 0.9322 1.6837 0.2258 + 2415TIP3 OH226113 4.919 3.614 7.107 -0.5311 -0.2744 0.0801 + 2415TIP3 H126114 4.914 3.709 7.103 -0.2867 -0.2961 -1.0670 + 2415TIP3 H226115 4.941 3.587 7.017 -1.3769 -1.4503 0.1940 + 2416TIP3 OH226116 4.720 2.601 2.274 -0.1268 -0.2460 0.1315 + 2416TIP3 H126117 4.666 2.605 2.353 -0.9989 -0.5668 -0.4250 + 2416TIP3 H226118 4.718 2.508 2.250 -2.3347 0.2179 -1.8818 + 2417TIP3 OH226119 1.783 4.588 7.789 -0.0971 0.0155 -0.0735 + 2417TIP3 H126120 1.876 4.605 7.804 -0.4180 0.9626 0.9341 + 2417TIP3 H226121 1.767 4.618 7.699 0.2943 1.1035 0.2026 + 2418TIP3 OH226122 2.068 3.274 7.968 -0.2316 -0.3913 0.2227 + 2418TIP3 H126123 2.129 3.248 7.899 -1.3507 -0.7721 -0.6556 + 2418TIP3 H226124 2.016 3.195 7.986 -0.5232 -0.0622 0.8973 + 2419TIP3 OH226125 5.770 3.499 8.732 -0.5588 -0.3783 0.2990 + 2419TIP3 H126126 5.683 3.538 8.729 -1.3056 -2.0012 -1.3339 + 2419TIP3 H226127 5.757 3.412 8.771 0.5636 -0.1664 1.2200 + 2420TIP3 OH226128 4.011 3.550 8.191 -0.9236 -0.6548 -0.1276 + 2420TIP3 H126129 3.919 3.548 8.165 -0.5996 -1.6764 -1.3479 + 2420TIP3 H226130 4.017 3.489 8.265 -1.0810 -1.3261 -0.6541 + 2421TIP3 OH226131 3.677 1.438 8.906 -1.0513 0.0163 -0.0393 + 2421TIP3 H126132 3.616 1.406 8.840 -0.4363 -2.9214 0.6901 + 2421TIP3 H226133 3.689 1.530 8.884 -3.1044 -0.1352 -2.2259 + 2422TIP3 OH226134 0.836 2.971 2.218 -1.3524 -0.0145 -0.4000 + 2422TIP3 H126135 0.880 2.888 2.198 -0.5329 0.4499 -0.5650 + 2422TIP3 H226136 0.905 3.037 2.213 -1.8774 0.6064 0.3212 + 2423TIP3 OH226137 0.022 2.370 8.868 0.3178 -0.3479 -0.0859 + 2423TIP3 H126138 -0.053 2.335 8.821 -1.0696 3.3666 -0.9698 + 2423TIP3 H226139 0.095 2.362 8.807 -0.3656 -0.0809 -0.9637 + 2424TIP3 OH226140 0.491 2.852 8.226 0.1298 0.2914 0.2034 + 2424TIP3 H126141 0.528 2.803 8.153 -0.1800 -0.3665 0.4879 + 2424TIP3 H226142 0.437 2.919 8.183 -0.6250 -0.5388 -0.1695 + 2425TIP3 OH226143 3.876 5.406 7.228 0.1788 0.2954 0.2011 + 2425TIP3 H126144 3.903 5.496 7.248 1.6205 -0.1714 0.4562 + 2425TIP3 H226145 3.833 5.413 7.143 1.0757 1.1034 -0.2087 + 2426TIP3 OH226146 3.867 0.969 0.994 0.1524 -0.4062 -0.1647 + 2426TIP3 H126147 3.873 1.046 1.051 -2.6491 -0.1643 -0.0586 + 2426TIP3 H226148 3.958 0.943 0.980 1.0671 1.2502 2.0452 + 2427TIP3 OH226149 2.985 1.975 2.543 0.0520 0.3117 -0.0585 + 2427TIP3 H126150 2.967 2.047 2.483 0.4005 0.4904 0.0519 + 2427TIP3 H226151 2.972 2.012 2.630 1.1637 0.5072 0.0320 + 2428TIP3 OH226152 6.590 2.837 9.324 0.0751 -0.2713 0.5518 + 2428TIP3 H126153 6.553 2.777 9.260 1.4711 -0.1376 -0.4300 + 2428TIP3 H226154 6.516 2.865 9.378 -0.7132 -2.2966 0.5754 + 2429TIP3 OH226155 0.668 6.651 2.537 -0.1473 -0.1280 -0.5664 + 2429TIP3 H126156 0.605 6.604 2.591 1.5373 -0.6048 1.0930 + 2429TIP3 H226157 0.641 6.742 2.542 0.9634 0.1310 2.7125 + 2430TIP3 OH226158 5.170 5.587 1.035 0.2406 0.2743 -0.0432 + 2430TIP3 H126159 5.108 5.627 1.095 1.4392 -0.0972 1.5344 + 2430TIP3 H226160 5.148 5.494 1.036 -0.6671 0.4602 -1.3683 + 2431TIP3 OH226161 5.053 1.371 8.476 -0.1473 -0.5781 0.1030 + 2431TIP3 H126162 5.003 1.298 8.512 -0.8396 -0.0813 0.1680 + 2431TIP3 H226163 4.987 1.432 8.443 0.3960 0.2832 0.5618 + 2432TIP3 OH226164 3.192 4.497 7.619 -0.7076 -0.2915 -0.3436 + 2432TIP3 H126165 3.253 4.569 7.603 -0.6056 -0.3129 -0.0694 + 2432TIP3 H226166 3.249 4.424 7.647 -0.9231 -0.0629 0.7504 + 2433TIP3 OH226167 2.341 6.620 7.144 -0.0314 0.6594 -0.3610 + 2433TIP3 H126168 2.314 6.585 7.059 0.9739 1.5043 -1.0563 + 2433TIP3 H226169 2.431 6.649 7.130 1.6799 -2.8289 2.0811 + 2434TIP3 OH226170 4.464 3.885 0.446 0.8261 -0.3600 1.3055 + 2434TIP3 H126171 4.475 3.948 0.517 1.1758 -1.6060 2.4153 + 2434TIP3 H226172 4.552 3.875 0.409 0.4659 1.0469 -0.0287 + 2435TIP3 OH226173 3.180 3.022 1.783 -0.2500 -0.0444 0.2025 + 2435TIP3 H126174 3.236 3.082 1.733 -0.6769 2.5141 2.5267 + 2435TIP3 H226175 3.225 3.013 1.867 -1.3330 -1.2425 0.6839 + 2436TIP3 OH226176 3.636 5.741 9.555 -0.5735 0.1688 -0.1756 + 2436TIP3 H126177 3.597 5.697 9.631 0.7849 0.0910 0.5082 + 2436TIP3 H226178 3.679 5.671 9.506 -1.7706 0.1604 -1.2503 + 2437TIP3 OH226179 4.157 0.028 0.798 0.3021 0.0955 -0.1473 + 2437TIP3 H126180 4.167 0.030 0.703 -1.2507 -0.5196 -0.3566 + 2437TIP3 H226181 4.236 -0.017 0.829 2.8197 3.7002 -0.7330 + 2438TIP3 OH226182 1.638 1.617 0.748 -0.0637 -0.4532 0.9689 + 2438TIP3 H126183 1.548 1.595 0.725 -0.4062 0.0459 1.8002 + 2438TIP3 H226184 1.680 1.636 0.664 -1.1828 0.9903 0.6994 + 2439TIP3 OH226185 1.654 2.017 9.550 -0.1583 -0.6703 0.6479 + 2439TIP3 H126186 1.656 1.972 9.635 1.1884 2.1067 2.2490 + 2439TIP3 H226187 1.564 2.047 9.540 -0.3371 -1.0602 1.0816 + 2440TIP3 OH226188 4.572 2.039 0.062 -0.3673 -0.5652 -0.7862 + 2440TIP3 H126189 4.592 1.991 -0.019 2.1944 -0.7414 -0.1282 + 2440TIP3 H226190 4.604 1.982 0.132 -1.3906 0.1514 0.3124 + 2441TIP3 OH226191 0.272 2.282 9.012 0.5892 -0.3877 -0.6539 + 2441TIP3 H126192 0.322 2.363 9.011 1.8855 -1.1352 -2.6700 + 2441TIP3 H226193 0.181 2.309 9.006 1.0777 0.9449 -3.3515 + 2442TIP3 OH226194 4.403 5.997 1.194 0.6127 -0.4192 0.5230 + 2442TIP3 H126195 4.431 6.089 1.191 0.0105 -0.2471 0.0807 + 2442TIP3 H226196 4.398 5.977 1.287 1.1355 -0.1265 0.6222 + 2443TIP3 OH226197 4.232 0.906 0.503 0.2232 -0.4656 0.0622 + 2443TIP3 H126198 4.145 0.903 0.542 -0.0755 0.3892 -0.5132 + 2443TIP3 H226199 4.286 0.949 0.569 -0.7262 2.9239 -1.1615 + 2444TIP3 OH226200 2.450 3.668 1.232 -0.6594 -0.0311 0.4497 + 2444TIP3 H126201 2.534 3.623 1.241 -0.5651 0.3616 1.7909 + 2444TIP3 H226202 2.443 3.688 1.139 0.9882 0.3825 0.3851 + 2445TIP3 OH226203 4.368 0.634 8.098 0.1370 0.2579 -0.4425 + 2445TIP3 H126204 4.451 0.656 8.142 -0.8556 2.6214 0.4323 + 2445TIP3 H226205 4.310 0.607 8.169 -0.7641 1.7647 -0.5640 + 2446TIP3 OH226206 2.756 1.622 0.330 -0.1253 -0.1180 0.0844 + 2446TIP3 H126207 2.739 1.651 0.419 -0.9750 -0.3269 -0.0055 + 2446TIP3 H226208 2.725 1.532 0.327 0.1627 -0.2096 -0.3491 + 2447TIP3 OH226209 3.313 2.209 8.411 -0.2121 0.2282 0.4711 + 2447TIP3 H126210 3.370 2.177 8.341 -0.9215 -0.3981 0.1677 + 2447TIP3 H226211 3.227 2.218 8.371 -0.5379 0.2633 1.1518 + 2448TIP3 OH226212 5.068 5.338 1.089 0.0950 0.1413 0.4614 + 2448TIP3 H126213 5.003 5.361 1.155 0.6338 1.2547 0.6222 + 2448TIP3 H226214 5.124 5.273 1.132 -1.4285 -1.5505 0.0070 + 2449TIP3 OH226215 3.518 2.782 1.180 0.1681 -0.0615 -0.4659 + 2449TIP3 H126216 3.523 2.875 1.204 1.2302 -0.3144 0.3504 + 2449TIP3 H226217 3.425 2.761 1.187 0.1284 0.4849 1.1886 + 2450TIP3 OH226218 6.283 5.306 7.202 0.3096 0.2026 -0.5808 + 2450TIP3 H126219 6.259 5.243 7.270 0.5614 0.4297 -0.2760 + 2450TIP3 H226220 6.270 5.260 7.119 -2.4913 0.7371 -0.5245 + 2451TIP3 OH226221 1.279 2.306 8.110 0.0403 -0.1365 0.2321 + 2451TIP3 H126222 1.353 2.356 8.077 0.9325 -0.4126 1.7152 + 2451TIP3 H226223 1.300 2.289 8.202 -2.2280 0.4850 0.9567 + 2452TIP3 OH226224 4.184 0.564 2.858 -0.3879 -0.1474 0.2996 + 2452TIP3 H126225 4.226 0.494 2.907 0.7976 1.3091 1.4800 + 2452TIP3 H226226 4.255 0.624 2.835 -1.4279 0.9951 -0.0982 + 2453TIP3 OH226227 2.096 3.860 7.394 -0.1237 -0.7338 -0.4712 + 2453TIP3 H126228 2.083 3.931 7.458 -1.6216 -0.4621 -1.0455 + 2453TIP3 H226229 2.184 3.828 7.413 -0.6046 -0.8570 1.9443 + 2454TIP3 OH226230 2.427 1.973 2.198 -0.0390 0.0837 -0.8330 + 2454TIP3 H126231 2.495 1.928 2.247 -0.5082 -0.6015 -0.8014 + 2454TIP3 H226232 2.427 1.931 2.112 -1.1779 -0.7077 -0.4711 + 2455TIP3 OH226233 0.967 3.345 9.706 -0.2854 0.1722 0.3693 + 2455TIP3 H126234 1.017 3.335 9.787 0.8150 2.0644 0.0057 + 2455TIP3 H226235 1.001 3.277 9.648 -0.7223 -0.8711 1.3149 + 2456TIP3 OH226236 3.318 0.908 1.839 -0.4754 0.0340 -0.2255 + 2456TIP3 H126237 3.280 0.931 1.755 -1.6470 0.3199 0.3611 + 2456TIP3 H226238 3.402 0.868 1.818 -1.5385 -1.5436 -1.6202 + 2457TIP3 OH226239 2.798 1.059 0.270 -1.0959 0.3499 0.1402 + 2457TIP3 H126240 2.708 1.080 0.297 -0.5528 2.2629 0.6292 + 2457TIP3 H226241 2.833 1.007 0.343 -1.2115 1.2416 0.8486 + 2458TIP3 OH226242 4.237 2.896 0.681 -0.6299 0.0646 -0.4411 + 2458TIP3 H126243 4.317 2.864 0.723 0.0688 0.1553 -1.6577 + 2458TIP3 H226244 4.255 2.988 0.662 -0.9505 0.0403 -0.8783 + 2459TIP3 OH226245 3.914 2.786 7.180 0.2551 0.1909 0.4174 + 2459TIP3 H126246 3.901 2.879 7.196 0.6094 0.5021 -1.0006 + 2459TIP3 H226247 3.957 2.781 7.095 1.3497 -1.2186 0.9986 + 2460TIP3 OH226248 2.655 3.035 0.299 0.1609 -0.5080 0.3290 + 2460TIP3 H126249 2.727 2.989 0.341 0.9341 -0.0720 -0.4864 + 2460TIP3 H226250 2.687 3.125 0.289 0.1796 -0.7037 -1.5944 + 2461TIP3 OH226251 3.475 6.413 2.004 0.1519 -0.2355 -0.5397 + 2461TIP3 H126252 3.432 6.469 1.940 -1.0738 -0.5551 -0.0171 + 2461TIP3 H226253 3.567 6.414 1.978 -0.1021 0.7376 -1.4766 + 2462TIP3 OH226254 6.609 1.338 7.059 -0.0874 0.2242 -0.5439 + 2462TIP3 H126255 6.650 1.389 7.129 0.5841 -0.3528 -0.5012 + 2462TIP3 H226256 6.575 1.403 6.998 1.8827 0.7653 -1.1565 + 2463TIP3 OH226257 6.082 0.588 2.122 0.0793 0.0044 0.1991 + 2463TIP3 H126258 6.017 0.642 2.167 -0.1799 -1.1058 1.2143 + 2463TIP3 H226259 6.040 0.502 2.113 -0.4302 0.4731 -3.4798 + 2464TIP3 OH226260 0.537 5.939 7.497 -0.4088 0.0974 -0.2617 + 2464TIP3 H126261 0.546 5.862 7.553 -0.1044 -1.7219 -2.6776 + 2464TIP3 H226262 0.574 6.010 7.550 -2.3238 -0.9435 2.7728 + 2465TIP3 OH226263 5.748 0.968 2.084 -0.1533 -0.0534 -0.2654 + 2465TIP3 H126264 5.706 0.894 2.042 2.5359 0.1534 -3.7383 + 2465TIP3 H226265 5.704 1.045 2.049 0.2946 0.0611 -0.5930 + 2466TIP3 OH226266 5.598 5.512 0.722 -0.3766 0.0538 0.1305 + 2466TIP3 H126267 5.625 5.514 0.814 -0.7385 1.0169 0.2320 + 2466TIP3 H226268 5.508 5.544 0.723 -1.3930 -2.5529 -0.2657 + 2467TIP3 OH226269 4.569 3.480 7.624 0.3469 -0.6560 -0.4045 + 2467TIP3 H126270 4.565 3.418 7.697 -1.4788 0.0771 0.1866 + 2467TIP3 H226271 4.592 3.426 7.548 1.1507 -1.6277 0.5042 + 2468TIP3 OH226272 0.211 5.128 6.427 0.2190 -0.4723 -0.1563 + 2468TIP3 H126273 0.206 5.054 6.367 0.4977 0.4489 -1.3591 + 2468TIP3 H226274 0.220 5.089 6.513 4.3547 -1.8853 -1.0339 + 2469TIP3 OH226275 4.137 3.260 9.099 0.2971 -0.7269 0.0198 + 2469TIP3 H126276 4.175 3.214 9.173 0.3363 -2.6040 -1.0883 + 2469TIP3 H226277 4.209 3.311 9.062 0.4367 -0.2932 0.8844 + 2470TIP3 OH226278 4.832 0.729 1.877 -0.1577 0.0574 -0.2635 + 2470TIP3 H126279 4.779 0.650 1.886 -0.5769 0.3370 -0.2522 + 2470TIP3 H226280 4.778 0.788 1.824 0.9118 -0.3416 -1.8597 + 2471TIP3 OH226281 3.740 1.899 9.058 0.8148 -0.2473 0.0345 + 2471TIP3 H126282 3.715 1.991 9.055 -0.1506 -0.4368 1.4034 + 2471TIP3 H226283 3.800 1.893 9.132 1.4354 -0.6043 -0.4853 + 2472TIP3 OH226284 4.424 4.665 7.273 0.0353 0.2237 -0.6411 + 2472TIP3 H126285 4.430 4.598 7.205 -2.1547 0.2408 -0.9214 + 2472TIP3 H226286 4.435 4.748 7.227 0.8568 0.1550 -0.5863 + 2473TIP3 OH226287 2.401 0.517 1.687 -0.8133 -0.1526 0.0336 + 2473TIP3 H126288 2.334 0.522 1.618 -1.1587 0.1050 0.3778 + 2473TIP3 H226289 2.464 0.453 1.656 -0.4434 0.6732 -0.9782 + 2474TIP3 OH226290 4.558 0.133 6.939 0.5802 0.1197 0.6227 + 2474TIP3 H126291 4.653 0.139 6.947 0.6858 1.6128 -0.9534 + 2474TIP3 H226292 4.532 0.220 6.909 -0.9968 -0.8683 -1.1148 + 2475TIP3 OH226293 1.734 5.114 9.814 0.1638 -0.8225 -0.1993 + 2475TIP3 H126294 1.699 5.061 9.885 -0.1425 -0.1031 0.1988 + 2475TIP3 H226295 1.703 5.203 9.832 0.6938 -0.4943 -0.8269 + 2476TIP3 OH226296 4.627 5.846 1.174 -0.3119 -0.0950 0.9040 + 2476TIP3 H126297 4.707 5.897 1.189 0.2169 -1.1446 1.8290 + 2476TIP3 H226298 4.557 5.911 1.168 0.8692 1.0459 -2.3014 + 2477TIP3 OH226299 3.420 5.119 7.693 0.3694 0.1619 -0.6791 + 2477TIP3 H126300 3.413 5.116 7.788 -1.0286 -2.4534 -0.7611 + 2477TIP3 H226301 3.442 5.210 7.673 0.3586 0.8589 2.0996 + 2478TIP3 OH226302 5.836 5.230 8.019 0.5479 0.1193 0.6052 + 2478TIP3 H126303 5.912 5.288 8.028 2.2532 -1.9253 0.1217 + 2478TIP3 H226304 5.824 5.219 7.925 1.1083 -1.3187 0.6755 + 2479TIP3 OH226305 1.078 4.500 8.541 -0.1607 -0.2089 -0.2704 + 2479TIP3 H126306 1.114 4.575 8.589 0.1291 -2.0751 2.7310 + 2479TIP3 H226307 1.140 4.484 8.470 0.7663 1.2407 0.1791 + 2480TIP3 OH226308 3.847 1.599 3.299 -0.0110 -0.3151 0.1665 + 2480TIP3 H126309 3.795 1.678 3.313 1.4799 0.2765 3.0234 + 2480TIP3 H226310 3.789 1.527 3.323 -0.2142 0.1917 1.2401 + 2481TIP3 OH226311 5.082 4.850 2.853 -0.2593 -0.5151 -0.2045 + 2481TIP3 H126312 5.124 4.901 2.783 -1.7513 0.4644 -0.4204 + 2481TIP3 H226313 5.113 4.891 2.934 0.5148 -0.8906 -0.2930 + 2482TIP3 OH226314 1.405 2.602 1.737 0.2167 -0.0835 0.2821 + 2482TIP3 H126315 1.408 2.506 1.740 2.2719 -0.1272 -1.1105 + 2482TIP3 H226316 1.436 2.624 1.649 0.8717 1.8759 0.9563 + 2483TIP3 OH226317 0.941 1.115 3.141 0.3602 -0.4581 -0.4682 + 2483TIP3 H126318 0.912 1.140 3.229 1.3738 -1.3840 0.1447 + 2483TIP3 H226319 1.029 1.080 3.153 0.7017 -0.1676 -1.9281 + 2484TIP3 OH226320 2.305 0.525 2.328 -0.1165 0.7869 -0.1118 + 2484TIP3 H126321 2.299 0.430 2.316 -0.5433 1.0235 -2.3179 + 2484TIP3 H226322 2.255 0.542 2.408 -0.8141 -0.7640 -0.1705 + 2485TIP3 OH226323 6.272 4.366 8.539 0.1347 0.1570 -0.0764 + 2485TIP3 H126324 6.263 4.301 8.469 0.7020 -2.6657 2.2815 + 2485TIP3 H226325 6.362 4.356 8.569 0.4201 2.5124 0.0474 + 2486TIP3 OH226326 3.679 1.328 0.012 0.4215 0.1771 0.0252 + 2486TIP3 H126327 3.708 1.404 -0.037 -1.2455 1.7730 1.3852 + 2486TIP3 H226328 3.686 1.354 0.104 -2.2432 -0.4679 0.4768 + 2487TIP3 OH226329 0.137 2.596 1.862 -0.2538 0.4855 -0.2179 + 2487TIP3 H126330 0.202 2.570 1.796 1.5352 2.5494 0.6127 + 2487TIP3 H226331 0.189 2.618 1.939 -1.9129 2.4131 0.4246 + 2488TIP3 OH226332 6.642 2.490 8.389 -0.5423 -0.1222 0.3041 + 2488TIP3 H126333 6.558 2.473 8.347 -0.1643 -0.9009 -0.1735 + 2488TIP3 H226334 6.705 2.437 8.340 -0.2296 -1.9118 2.4547 + 2489TIP3 OH226335 2.765 1.195 9.858 0.0398 0.0160 0.6943 + 2489TIP3 H126336 2.722 1.223 9.777 0.1589 -0.2947 0.5226 + 2489TIP3 H226337 2.788 1.277 9.902 -0.1031 0.1871 0.4557 + 2490TIP3 OH226338 1.853 1.592 7.695 0.3666 -0.0538 -0.2879 + 2490TIP3 H126339 1.852 1.545 7.778 -0.7635 1.4214 0.5804 + 2490TIP3 H226340 1.870 1.525 7.629 -0.8622 -1.6220 0.9301 + 2491TIP3 OH226341 0.689 3.266 2.005 0.0089 -0.1515 -0.0892 + 2491TIP3 H126342 0.782 3.277 2.027 0.6563 -1.9418 -1.6358 + 2491TIP3 H226343 0.671 3.334 1.941 0.1728 0.3856 0.4328 + 2492TIP3 OH226344 4.308 4.327 2.727 -0.1398 -0.0688 0.3722 + 2492TIP3 H126345 4.323 4.421 2.712 -0.3041 -0.0837 0.1038 + 2492TIP3 H226346 4.375 4.302 2.790 -0.3076 0.3042 0.6988 + 2493TIP3 OH226347 4.561 0.886 9.307 -0.0966 -0.3666 0.4309 + 2493TIP3 H126348 4.468 0.869 9.324 -0.0847 -0.3925 0.4705 + 2493TIP3 H226349 4.607 0.836 9.374 -0.0971 0.8049 1.3391 + 2494TIP3 OH226350 0.994 0.137 0.755 -0.3079 0.1433 0.1033 + 2494TIP3 H126351 1.042 0.194 0.814 2.0809 -0.6934 -0.8917 + 2494TIP3 H226352 0.994 0.051 0.798 0.9444 -0.3344 -0.7911 + 2495TIP3 OH226353 6.639 2.765 8.778 0.1263 0.1863 -0.6593 + 2495TIP3 H126354 6.710 2.830 8.774 0.0157 0.3735 0.1119 + 2495TIP3 H226355 6.673 2.689 8.731 0.4034 0.6722 -1.2531 + 2496TIP3 OH226356 5.157 1.963 1.942 -0.2936 0.1269 0.5022 + 2496TIP3 H126357 5.187 1.890 1.889 0.8798 0.7005 0.3672 + 2496TIP3 H226358 5.139 1.924 2.028 -0.1960 -0.4076 0.2827 + 2497TIP3 OH226359 3.090 4.072 7.883 0.8849 0.1384 -0.3098 + 2497TIP3 H126360 3.152 4.022 7.831 0.7855 1.7139 -2.0474 + 2497TIP3 H226361 3.028 4.108 7.819 -1.0371 -0.2759 1.2179 + 2498TIP3 OH226362 5.002 0.035 2.613 0.5211 -0.1360 0.0486 + 2498TIP3 H126363 5.032 -0.026 2.681 0.4051 -0.6972 -0.3945 + 2498TIP3 H226364 4.906 0.030 2.617 0.5174 -0.2655 -0.2450 + 2499TIP3 OH226365 3.775 1.932 0.219 -0.0381 0.8565 -0.1249 + 2499TIP3 H126366 3.850 1.888 0.179 -0.0232 1.5536 -0.8688 + 2499TIP3 H226367 3.767 1.891 0.306 -0.1491 -0.7507 -0.8582 + 2500TIP3 OH226368 1.837 5.998 8.323 -0.4603 -0.1038 0.3867 + 2500TIP3 H126369 1.872 6.025 8.238 -1.2397 -0.2253 0.0177 + 2500TIP3 H226370 1.914 5.972 8.373 0.2047 1.7171 0.3757 + 2501TIP3 OH226371 0.131 2.072 0.005 -0.0213 0.2020 -0.0207 + 2501TIP3 H126372 0.035 2.078 -0.003 -0.0652 1.8716 1.1280 + 2501TIP3 H226373 0.160 2.036 -0.078 -1.4466 2.3757 -1.5505 + 2502TIP3 OH226374 4.622 6.476 7.813 -0.6580 0.7550 0.0663 + 2502TIP3 H126375 4.590 6.465 7.724 -0.5055 0.5683 0.0342 + 2502TIP3 H226376 4.575 6.409 7.864 -1.1591 1.2204 0.2334 + 2503TIP3 OH226377 0.605 1.363 0.485 1.1156 0.2868 0.1718 + 2503TIP3 H126378 0.592 1.444 0.436 -0.0141 0.1731 0.2607 + 2503TIP3 H226379 0.595 1.294 0.420 2.0383 0.1980 0.1042 + 2504TIP3 OH226380 6.347 5.259 0.874 -0.0036 -0.1849 -0.3849 + 2504TIP3 H126381 6.387 5.214 0.949 0.1809 -0.8672 -0.8864 + 2504TIP3 H226382 6.420 5.279 0.816 -0.2524 -0.5053 -0.8166 + 2505TIP3 OH226383 2.603 1.656 2.090 0.4063 -0.2916 0.0290 + 2505TIP3 H126384 2.695 1.681 2.078 0.0168 1.1185 -0.2153 + 2505TIP3 H226385 2.553 1.723 2.043 -0.7472 -1.2630 -0.1902 + 2506TIP3 OH226386 0.861 0.731 9.399 0.4826 -0.3859 0.1954 + 2506TIP3 H126387 0.807 0.695 9.469 0.6240 -0.4786 0.2559 + 2506TIP3 H226388 0.799 0.745 9.327 0.1689 0.5600 0.6298 + 2507TIP3 OH226389 2.481 5.062 7.120 0.9262 -0.2305 0.1649 + 2507TIP3 H126390 2.550 4.998 7.142 0.8699 -0.5483 -0.5483 + 2507TIP3 H226391 2.466 5.049 7.027 0.4641 0.4023 0.1481 + 2508TIP3 OH226392 0.653 3.379 9.774 0.0545 0.0908 -0.4646 + 2508TIP3 H126393 0.635 3.472 9.785 -0.2269 -0.0775 0.5929 + 2508TIP3 H226394 0.749 3.373 9.773 0.0883 0.2539 0.8365 + 2509TIP3 OH226395 4.047 4.797 1.977 0.0233 0.1219 0.1047 + 2509TIP3 H126396 4.018 4.767 2.063 0.9397 0.5031 0.5490 + 2509TIP3 H226397 3.993 4.874 1.959 0.2354 0.3865 0.5938 + 2510TIP3 OH226398 3.883 0.613 9.429 0.1393 0.0255 -0.4352 + 2510TIP3 H126399 3.942 0.632 9.502 -1.2978 -0.8626 1.0237 + 2510TIP3 H226400 3.884 0.693 9.376 0.5410 1.0336 1.0267 + 2511TIP3 OH226401 0.060 0.787 0.370 0.1056 0.3160 -0.3020 + 2511TIP3 H126402 0.015 0.872 0.365 -0.5657 -0.1024 -2.1784 + 2511TIP3 H226403 0.142 0.807 0.415 -0.2279 1.8843 -0.3046 + 2512TIP3 OH226404 2.106 3.994 7.710 -0.0169 0.0147 -0.4699 + 2512TIP3 H126405 2.029 3.991 7.654 0.2231 -1.6108 -0.7553 + 2512TIP3 H226406 2.101 4.080 7.753 -1.3216 0.4284 -1.3822 + 2513TIP3 OH226407 5.382 3.469 9.913 -0.3657 -0.6353 -0.6346 + 2513TIP3 H126408 5.454 3.442 9.856 -1.1059 -0.6115 -1.5978 + 2513TIP3 H226409 5.363 3.559 9.887 -2.4741 -1.4585 -2.2772 + 2514TIP3 OH226410 6.267 4.774 7.413 -0.3726 -0.0920 -0.5647 + 2514TIP3 H126411 6.222 4.840 7.466 0.1142 0.5650 -0.9379 + 2514TIP3 H226412 6.302 4.824 7.339 1.6193 -0.4003 0.0894 + 2515TIP3 OH226413 2.006 5.480 8.182 -0.2431 -0.1247 -0.1762 + 2515TIP3 H126414 2.002 5.575 8.178 0.3643 -0.1232 -1.0592 + 2515TIP3 H226415 1.915 5.452 8.176 -0.4367 0.4035 0.2439 + 2516TIP3 OH226416 3.925 2.560 8.435 -1.1213 -0.1452 -0.4236 + 2516TIP3 H126417 3.875 2.511 8.500 0.5199 0.9509 1.8094 + 2516TIP3 H226418 3.912 2.652 8.460 0.6283 0.2352 -0.7833 + 2517TIP3 OH226419 0.333 4.997 9.885 -0.2029 0.1970 -0.3019 + 2517TIP3 H126420 0.267 4.945 9.932 0.9836 1.2755 2.8133 + 2517TIP3 H226421 0.302 5.087 9.892 0.4934 0.4831 -0.8063 + 2518TIP3 OH226422 4.924 3.386 9.332 0.6608 0.1321 -0.5514 + 2518TIP3 H126423 4.966 3.301 9.341 0.2291 -0.0968 -0.6720 + 2518TIP3 H226424 4.991 3.442 9.292 0.5650 -0.4598 -1.5834 + 2519TIP3 OH226425 1.791 5.974 1.941 -0.2094 -0.2419 -0.3392 + 2519TIP3 H126426 1.801 5.997 2.034 0.2339 -1.1237 -0.1499 + 2519TIP3 H226427 1.751 6.051 1.901 -1.7662 -0.3585 0.8708 + 2520TIP3 OH226428 5.356 4.778 0.607 0.7002 0.3579 0.8905 + 2520TIP3 H126429 5.414 4.705 0.628 3.9580 2.5310 0.2687 + 2520TIP3 H226430 5.307 4.748 0.530 2.3719 -1.0044 0.2784 + 2521TIP3 OH226431 2.041 4.652 9.759 -0.3781 0.0005 0.5928 + 2521TIP3 H126432 2.053 4.721 9.693 2.0167 0.5576 1.5331 + 2521TIP3 H226433 2.091 4.682 9.834 -1.8199 -1.3509 2.1676 + 2522TIP3 OH226434 6.638 1.884 0.412 0.2761 -0.2651 -0.0239 + 2522TIP3 H126435 6.673 1.800 0.382 2.0199 0.1106 0.8725 + 2522TIP3 H226436 6.670 1.893 0.502 -1.5806 0.4483 0.6174 + 2523TIP3 OH226437 5.280 3.891 0.777 -0.1772 0.2440 -0.1262 + 2523TIP3 H126438 5.238 3.962 0.826 -0.7364 0.0035 -0.2395 + 2523TIP3 H226439 5.242 3.897 0.690 1.3780 1.1473 -0.7760 + 2524TIP3 OH226440 3.275 3.463 2.101 0.2144 0.2428 0.0708 + 2524TIP3 H126441 3.363 3.479 2.135 -0.2660 2.6269 0.3979 + 2524TIP3 H226442 3.260 3.370 2.116 2.3867 -0.0702 0.6788 + 2525TIP3 OH226443 5.798 5.432 2.800 0.1836 0.7271 0.0796 + 2525TIP3 H126444 5.725 5.491 2.818 -1.6062 -1.7062 1.4327 + 2525TIP3 H226445 5.865 5.455 2.864 -0.2275 1.6674 0.1766 + 2526TIP3 OH226446 6.581 5.971 7.270 -0.0860 0.1402 0.0738 + 2526TIP3 H126447 6.612 6.052 7.309 -1.4229 0.3943 0.6862 + 2526TIP3 H226448 6.635 5.903 7.309 0.6730 0.6825 -0.0145 + 2527TIP3 OH226449 4.116 2.113 0.038 -0.0586 -0.4916 0.2143 + 2527TIP3 H126450 4.151 2.058 0.108 1.6440 -1.5158 -1.3631 + 2527TIP3 H226451 4.071 2.052 -0.020 0.9032 -0.1058 -0.9867 + 2528TIP3 OH226452 3.529 3.015 8.604 -0.1374 -0.0574 0.3620 + 2528TIP3 H126453 3.502 3.094 8.651 -0.6141 0.9448 -1.4926 + 2528TIP3 H226454 3.625 3.016 8.608 -0.1724 -0.0073 1.3045 + 2529TIP3 OH226455 0.630 6.158 7.624 -0.1575 -0.4707 -0.3666 + 2529TIP3 H126456 0.572 6.217 7.671 -0.6716 0.4547 -2.0774 + 2529TIP3 H226457 0.681 6.216 7.566 0.1455 -1.5836 -1.2444 + 2530TIP3 OH226458 0.501 6.374 7.766 -0.3160 0.1884 0.2959 + 2530TIP3 H126459 0.463 6.330 7.842 -0.0420 1.7834 1.4157 + 2530TIP3 H226460 0.433 6.367 7.698 -2.0568 1.6618 1.7798 + 2531TIP3 OH226461 6.679 3.544 2.667 0.4848 -0.2597 0.5914 + 2531TIP3 H126462 6.588 3.560 2.692 0.1896 0.1803 -0.6905 + 2531TIP3 H226463 6.721 3.515 2.748 -0.8160 -0.5824 1.1796 + 2532TIP3 OH226464 3.270 1.371 8.992 -0.0664 -0.0353 -0.0577 + 2532TIP3 H126465 3.203 1.355 8.926 0.7224 -2.0950 -0.4620 + 2532TIP3 H226466 3.226 1.357 9.076 -0.5337 0.3168 -0.2449 + 2533TIP3 OH226467 6.187 1.305 0.927 0.2885 -0.1646 -0.0241 + 2533TIP3 H126468 6.128 1.233 0.948 1.2487 -0.8723 0.2901 + 2533TIP3 H226469 6.193 1.304 0.831 0.3000 -0.4994 -0.0197 + 2534TIP3 OH226470 0.119 3.586 7.989 0.0625 0.8368 0.6062 + 2534TIP3 H126471 0.206 3.620 8.009 0.8519 -1.4402 1.2493 + 2534TIP3 H226472 0.114 3.502 8.034 -2.4615 0.8705 0.5260 + 2535TIP3 OH226473 6.160 3.771 8.489 -0.3484 0.2636 -0.2108 + 2535TIP3 H126474 6.101 3.701 8.518 -0.3289 -0.1635 -1.1578 + 2535TIP3 H226475 6.111 3.815 8.420 -0.0640 0.7259 -0.1184 + 2536TIP3 OH226476 2.499 5.966 9.632 0.6279 0.6365 -0.4989 + 2536TIP3 H126477 2.476 5.943 9.722 -1.4715 -0.1408 -1.1634 + 2536TIP3 H226478 2.564 6.036 9.640 -1.5767 2.6016 1.6271 + 2537TIP3 OH226479 6.595 1.280 8.054 0.3696 -0.0992 0.4626 + 2537TIP3 H126480 6.660 1.245 8.115 0.7491 0.2514 0.2622 + 2537TIP3 H226481 6.643 1.294 7.973 -0.3263 -1.4415 -0.2262 + 2538TIP3 OH226482 0.380 0.821 7.293 0.7113 0.3531 -0.1504 + 2538TIP3 H126483 0.348 0.734 7.267 0.5364 -0.2362 1.9153 + 2538TIP3 H226484 0.324 0.847 7.365 1.7245 1.5259 0.2496 + 2539TIP3 OH226485 3.881 0.950 3.081 -0.0197 -0.3835 0.2713 + 2539TIP3 H126486 3.845 0.991 3.159 0.1664 -0.0465 0.1836 + 2539TIP3 H226487 3.974 0.974 3.081 0.2840 -1.4782 0.6492 + 2540TIP3 OH226488 3.486 6.645 8.171 -0.0117 0.3355 -0.0027 + 2540TIP3 H126489 3.470 6.709 8.102 -2.6939 -1.3079 -1.0567 + 2540TIP3 H226490 3.519 6.696 8.245 -1.5128 2.8442 -0.9511 + 2541TIP3 OH226491 0.290 2.865 1.286 0.4337 0.7468 0.6887 + 2541TIP3 H126492 0.285 2.776 1.253 1.5173 0.2272 1.8465 + 2541TIP3 H226493 0.203 2.882 1.323 -0.4214 0.9358 -1.3205 + 2542TIP3 OH226494 0.717 4.942 1.287 0.1694 -0.3542 0.4816 + 2542TIP3 H126495 0.754 5.003 1.350 1.0575 -0.2288 -0.1416 + 2542TIP3 H226496 0.679 4.872 1.340 -1.9560 1.2856 1.2662 + 2543TIP3 OH226497 2.349 2.970 0.295 -0.2691 -0.0037 -0.2046 + 2543TIP3 H126498 2.285 2.964 0.365 -0.4645 0.0426 -0.3777 + 2543TIP3 H226499 2.433 2.984 0.339 -0.2376 -0.9933 0.0703 + 2544TIP3 OH226500 3.377 0.019 6.394 0.0985 -0.1574 0.1315 + 2544TIP3 H126501 3.447 0.081 6.372 0.9306 -1.6265 -1.5488 + 2544TIP3 H226502 3.303 0.075 6.418 0.8037 1.5030 -1.3128 + 2545TIP3 OH226503 5.824 1.875 9.566 -0.6905 -0.2087 0.0243 + 2545TIP3 H126504 5.837 1.906 9.655 0.9632 -0.4997 -0.0818 + 2545TIP3 H226505 5.752 1.813 9.572 0.1170 -1.0599 1.3726 + 2546TIP3 OH226506 1.709 2.585 8.084 -0.2011 -0.2594 -0.1119 + 2546TIP3 H126507 1.762 2.526 8.138 -0.7618 -0.5758 0.0957 + 2546TIP3 H226508 1.764 2.603 8.008 0.7389 0.4720 0.7218 + 2547TIP3 OH226509 5.315 5.764 1.399 0.4392 0.5806 -0.1897 + 2547TIP3 H126510 5.347 5.840 1.350 1.1807 1.5383 1.6408 + 2547TIP3 H226511 5.320 5.792 1.491 -0.5264 -1.2338 0.4602 + 2548TIP3 OH226512 0.163 1.383 1.044 -0.1610 -0.7308 0.0299 + 2548TIP3 H126513 0.186 1.432 1.122 0.8675 0.9807 -1.2877 + 2548TIP3 H226514 0.192 1.293 1.062 -1.1035 -0.6832 2.0558 + 2549TIP3 OH226515 3.613 2.051 1.135 0.2798 0.1724 0.3521 + 2549TIP3 H126516 3.596 1.973 1.082 -1.2050 -0.3686 1.5455 + 2549TIP3 H226517 3.621 2.122 1.071 -0.8338 -0.5488 -0.6384 + 2550TIP3 OH226518 5.878 6.037 7.296 -0.7163 0.2460 0.0054 + 2550TIP3 H126519 5.933 6.009 7.369 -0.6504 0.9119 0.2108 + 2550TIP3 H226520 5.790 6.043 7.333 -1.3320 -2.6066 -0.7362 + 2551TIP3 OH226521 1.579 3.737 8.739 -0.2751 -0.5906 1.1454 + 2551TIP3 H126522 1.574 3.692 8.654 1.2005 -0.8054 1.1552 + 2551TIP3 H226523 1.521 3.812 8.729 -0.7229 -1.0371 0.2119 + 2552TIP3 OH226524 6.459 2.891 0.752 0.4275 0.9705 0.0400 + 2552TIP3 H126525 6.407 2.847 0.685 -1.0167 0.8771 1.1769 + 2552TIP3 H226526 6.518 2.823 0.785 -1.2367 0.0012 1.2169 + 2553TIP3 OH226527 6.068 5.952 9.034 -0.0751 0.5922 -0.2130 + 2553TIP3 H126528 6.100 6.039 9.008 -0.2079 0.0357 -2.4531 + 2553TIP3 H226529 6.000 5.932 8.970 0.2896 -1.3579 -0.0454 + 2554TIP3 OH226530 0.118 3.644 9.319 0.0627 0.0640 0.0262 + 2554TIP3 H126531 0.035 3.688 9.332 -0.3936 -0.4315 -1.0730 + 2554TIP3 H226532 0.183 3.703 9.357 -0.5899 1.4153 -0.8769 + 2555TIP3 OH226533 3.466 4.073 1.909 0.1467 0.4966 0.6133 + 2555TIP3 H126534 3.562 4.072 1.909 0.1815 1.7279 1.1953 + 2555TIP3 H226535 3.441 3.991 1.952 0.9316 0.2061 0.5356 + 2556TIP3 OH226536 5.881 3.588 0.178 -0.2176 0.3607 -0.5562 + 2556TIP3 H126537 5.909 3.645 0.249 -0.3647 -0.4021 0.1283 + 2556TIP3 H226538 5.786 3.594 0.178 -0.4481 -1.7694 1.1975 + 2557TIP3 OH226539 0.912 5.255 0.104 -0.2331 -1.1416 0.8605 + 2557TIP3 H126540 1.004 5.256 0.078 -0.1605 -1.4311 1.0906 + 2557TIP3 H226541 0.866 5.220 0.028 0.1392 -3.3296 1.5553 + 2558TIP3 OH226542 0.940 4.889 8.319 0.6040 -0.0160 0.1436 + 2558TIP3 H126543 0.993 4.828 8.267 0.4412 -0.0777 0.0518 + 2558TIP3 H226544 1.003 4.955 8.348 0.8666 -0.4429 0.5792 + 2559TIP3 OH226545 1.880 6.343 7.472 -0.1325 -0.1203 0.0836 + 2559TIP3 H126546 1.910 6.282 7.405 1.7194 0.7380 0.0614 + 2559TIP3 H226547 1.909 6.429 7.441 0.4336 0.3460 1.7653 + 2560TIP3 OH226548 4.348 1.497 7.615 0.0615 0.2290 -0.1381 + 2560TIP3 H126549 4.326 1.406 7.598 3.3471 -0.5519 -0.7808 + 2560TIP3 H226550 4.360 1.536 7.528 0.7485 0.6827 0.1456 + 2561TIP3 OH226551 2.191 2.295 3.046 -0.4080 0.2962 -0.4025 + 2561TIP3 H126552 2.219 2.387 3.046 0.8170 -0.0620 0.2892 + 2561TIP3 H226553 2.201 2.267 3.137 -4.5141 0.5398 0.3381 + 2562TIP3 OH226554 3.124 2.208 2.097 0.1549 -0.3318 -0.0460 + 2562TIP3 H126555 3.173 2.240 2.021 -1.1414 -0.9852 -1.2123 + 2562TIP3 H226556 3.185 2.151 2.143 0.6301 -0.8391 -1.2622 + 2563TIP3 OH226557 3.807 5.880 2.984 0.4263 -0.1120 0.2404 + 2563TIP3 H126558 3.794 5.805 3.042 0.2804 0.8430 1.4756 + 2563TIP3 H226559 3.719 5.916 2.971 0.7978 2.0297 2.7210 + 2564TIP3 OH226560 0.054 3.529 0.264 0.4845 0.4545 -0.0558 + 2564TIP3 H126561 0.019 3.443 0.289 -2.1054 1.5191 0.2835 + 2564TIP3 H226562 0.010 3.551 0.182 1.1645 1.4462 -0.1783 + 2565TIP3 OH226563 1.312 5.665 0.536 -0.5344 0.3946 -0.4855 + 2565TIP3 H126564 1.380 5.722 0.571 0.2820 -0.9848 0.3078 + 2565TIP3 H226565 1.233 5.687 0.586 -0.3051 1.0250 -0.4037 + 2566TIP3 OH226566 3.918 1.211 8.858 0.0473 0.1358 -0.0067 + 2566TIP3 H126567 3.858 1.267 8.907 -0.4137 -1.4915 1.3946 + 2566TIP3 H226568 3.864 1.135 8.832 1.1820 -0.7529 0.1729 + 2567TIP3 OH226569 4.054 4.213 0.399 -0.2862 0.2072 0.4869 + 2567TIP3 H126570 4.131 4.161 0.376 -0.1486 0.1823 0.9912 + 2567TIP3 H226571 4.028 4.255 0.317 -0.3756 -0.6175 0.0717 + 2568TIP3 OH226572 3.408 5.913 9.220 -0.1219 0.3700 0.4759 + 2568TIP3 H126573 3.476 5.936 9.283 0.0349 0.8101 0.1532 + 2568TIP3 H226574 3.449 5.848 9.163 -0.0456 0.4740 0.4128 + 2569TIP3 OH226575 0.551 2.133 2.833 0.2876 -0.6820 0.5105 + 2569TIP3 H126576 0.530 2.100 2.920 0.3394 0.8832 1.1536 + 2569TIP3 H226577 0.475 2.186 2.808 0.7968 -0.0940 0.1593 + 2570TIP3 OH226578 1.982 3.670 8.079 -0.0160 0.4611 0.0531 + 2570TIP3 H126579 1.969 3.597 8.138 -1.2975 -0.8522 -1.7209 + 2570TIP3 H226580 1.893 3.700 8.058 0.4598 2.0716 0.1902 + 2571TIP3 OH226581 2.203 1.047 6.692 -0.1611 0.0073 0.1985 + 2571TIP3 H126582 2.219 1.058 6.599 0.4809 -0.4748 0.2435 + 2571TIP3 H226583 2.185 0.953 6.703 -3.0604 0.4643 0.1694 + 2572TIP3 OH226584 2.240 4.399 0.693 0.1549 0.0117 0.6035 + 2572TIP3 H126585 2.252 4.355 0.777 1.9428 -0.0599 0.3554 + 2572TIP3 H226586 2.329 4.417 0.663 -0.4451 -0.2275 -1.4292 + 2573TIP3 OH226587 3.827 4.487 8.195 -0.6499 -0.0772 -0.2213 + 2573TIP3 H126588 3.795 4.397 8.189 0.4883 -0.4199 -1.7008 + 2573TIP3 H226589 3.855 4.509 8.107 1.4296 0.8519 0.6025 + 2574TIP3 OH226590 1.724 5.763 8.783 0.0065 0.5857 0.4750 + 2574TIP3 H126591 1.728 5.795 8.693 1.5779 0.5698 0.4999 + 2574TIP3 H226592 1.631 5.765 8.806 -0.2305 2.3637 -0.4999 + 2575TIP3 OH226593 2.001 4.108 7.226 -0.2697 0.4511 0.3121 + 2575TIP3 H126594 2.092 4.113 7.194 0.1472 -0.1397 1.3613 + 2575TIP3 H226595 1.968 4.025 7.191 -0.1098 0.2424 0.6493 + 2576TIP3 OH226596 1.928 0.276 1.402 0.9305 0.1504 0.2550 + 2576TIP3 H126597 1.966 0.364 1.410 1.4416 0.2571 -2.4773 + 2576TIP3 H226598 1.848 0.288 1.352 0.0994 -0.7599 1.3275 + 2577TIP3 OH226599 2.239 5.823 1.833 -0.2449 -0.2221 -0.0318 + 2577TIP3 H126600 2.254 5.737 1.794 1.3425 1.0788 -2.5558 + 2577TIP3 H226601 2.159 5.855 1.792 -0.1107 -0.0014 -0.1320 + 2578TIP3 OH226602 3.563 5.717 7.387 0.4047 -0.1085 0.0334 + 2578TIP3 H126603 3.520 5.799 7.362 0.4924 -0.2721 -0.7049 + 2578TIP3 H226604 3.524 5.652 7.328 -0.1369 -0.7176 1.0476 + 2579TIP3 OH226605 2.577 0.082 8.261 0.5138 0.1534 0.0292 + 2579TIP3 H126606 2.655 0.136 8.275 0.7058 -0.6255 2.4102 + 2579TIP3 H226607 2.610 -0.007 8.256 -0.2393 -0.2756 1.9450 + 2580TIP3 OH226608 1.663 1.919 0.746 0.2334 -0.2597 -0.3126 + 2580TIP3 H126609 1.646 1.921 0.651 1.1005 2.4292 -0.5054 + 2580TIP3 H226610 1.580 1.944 0.786 0.5629 1.3918 -0.5812 + 2581TIP3 OH226611 5.517 6.142 2.449 -0.2430 0.0623 -0.5274 + 2581TIP3 H126612 5.519 6.046 2.443 -0.4862 -0.0210 0.5742 + 2581TIP3 H226613 5.592 6.163 2.505 0.4058 0.5957 -1.5734 + 2582TIP3 OH226614 3.887 0.238 2.529 -0.0834 0.5184 -0.5732 + 2582TIP3 H126615 3.919 0.311 2.476 0.3801 0.3502 -0.5329 + 2582TIP3 H226616 3.966 0.186 2.548 -0.2998 0.3852 -0.0246 + 2583TIP3 OH226617 6.181 0.908 0.223 -0.2934 -0.1532 -0.0019 + 2583TIP3 H126618 6.142 0.973 0.282 -0.4869 0.4501 -0.7774 + 2583TIP3 H226619 6.267 0.889 0.260 0.1853 1.3099 -0.3138 + 2584TIP3 OH226620 2.908 0.172 1.404 0.6233 -1.1317 -0.7818 + 2584TIP3 H126621 2.862 0.253 1.425 0.1827 -0.7281 -3.0287 + 2584TIP3 H226622 2.849 0.103 1.432 1.0131 -0.7285 1.1802 + 2585TIP3 OH226623 4.880 5.891 2.322 -0.3208 0.4507 0.3474 + 2585TIP3 H126624 4.831 5.880 2.404 -2.8459 1.2546 -0.9560 + 2585TIP3 H226625 4.920 5.978 2.330 -0.9417 0.7246 0.5661 + 2586TIP3 OH226626 3.288 2.032 10.002 0.2485 0.3516 0.3256 + 2586TIP3 H126627 3.233 2.076 10.067 0.3760 -0.4052 0.9771 + 2586TIP3 H226628 3.338 1.969 10.054 -0.2207 -0.8321 -0.6136 + 2587TIP3 OH226629 2.846 6.551 0.650 0.3640 -0.6600 -0.1491 + 2587TIP3 H126630 2.755 6.533 0.674 0.9935 0.7604 3.9691 + 2587TIP3 H226631 2.874 6.471 0.605 -3.1119 -0.7198 -2.6415 + 2588TIP3 OH226632 3.980 0.842 9.270 0.4087 -0.1661 0.5812 + 2588TIP3 H126633 3.926 0.908 9.314 -0.0315 0.4246 -0.7682 + 2588TIP3 H226634 4.070 0.876 9.278 0.3534 -0.1488 1.1498 + 2589TIP3 OH226635 2.863 3.056 0.746 -0.0185 0.6290 0.5199 + 2589TIP3 H126636 2.890 3.144 0.720 -2.3799 0.9884 -0.9661 + 2589TIP3 H226637 2.861 3.059 0.842 1.7076 1.5860 0.5652 + 2590TIP3 OH226638 5.394 2.971 8.368 0.1720 -0.0335 -0.1566 + 2590TIP3 H126639 5.436 3.005 8.289 1.6281 -1.0890 0.1110 + 2590TIP3 H226640 5.340 2.898 8.338 -0.9800 0.9096 -0.4207 + 2591TIP3 OH226641 1.437 2.625 1.446 -0.3809 -0.0689 0.4565 + 2591TIP3 H126642 1.500 2.676 1.394 -0.2003 -0.6507 0.0986 + 2591TIP3 H226643 1.445 2.536 1.412 -0.2257 -0.4707 1.5182 + 2592TIP3 OH226644 2.664 5.968 7.442 -0.4859 -0.0446 -0.3067 + 2592TIP3 H126645 2.590 5.947 7.499 -1.4172 1.0053 -1.0839 + 2592TIP3 H226646 2.631 6.037 7.385 0.9594 0.1073 -0.9914 + 2593TIP3 OH226647 3.453 2.770 1.791 -0.4165 -0.0669 -0.3420 + 2593TIP3 H126648 3.476 2.684 1.758 1.7716 0.7285 -1.0574 + 2593TIP3 H226649 3.521 2.790 1.855 -0.9142 1.0946 -0.1534 + 2594TIP3 OH226650 2.859 4.947 1.597 0.5527 -0.1510 -0.0402 + 2594TIP3 H126651 2.804 4.927 1.522 -0.1563 0.1213 0.3992 + 2594TIP3 H226652 2.940 4.982 1.559 -0.1231 0.7796 -0.6570 + 2595TIP3 OH226653 6.149 4.565 9.681 0.4422 -0.7318 -0.0513 + 2595TIP3 H126654 6.207 4.615 9.624 0.5021 -1.8518 -0.9944 + 2595TIP3 H226655 6.173 4.474 9.667 -1.2109 -1.1960 -0.0909 + 2596TIP3 OH226656 6.234 3.345 1.836 -0.2948 0.0109 0.4248 + 2596TIP3 H126657 6.205 3.254 1.831 -0.3243 0.0774 -0.9713 + 2596TIP3 H226658 6.323 3.340 1.870 1.2748 -0.9359 -3.3343 + 2597TIP3 OH226659 5.489 6.404 0.553 -0.0376 -0.0953 0.2033 + 2597TIP3 H126660 5.483 6.402 0.458 1.6082 0.1479 0.0696 + 2597TIP3 H226661 5.553 6.337 0.575 1.4121 1.4396 0.9211 + 2598TIP3 OH226662 6.197 3.520 7.713 -0.2967 0.1746 0.2529 + 2598TIP3 H126663 6.210 3.425 7.718 -1.8503 -0.0767 0.2531 + 2598TIP3 H226664 6.110 3.530 7.674 0.2670 1.6302 -0.7169 + 2599TIP3 OH226665 2.051 2.416 2.605 0.3142 -0.2896 -0.3335 + 2599TIP3 H126666 2.006 2.351 2.659 0.4350 0.2116 0.3679 + 2599TIP3 H226667 2.140 2.419 2.639 -0.3920 2.2796 1.5337 + 2600TIP3 OH226668 0.344 1.832 2.192 -0.0405 -0.0969 -0.4460 + 2600TIP3 H126669 0.380 1.840 2.280 1.1826 1.4015 -1.0421 + 2600TIP3 H226670 0.348 1.738 2.174 0.3515 -0.3473 0.8254 + 2601TIP3 OH226671 0.551 4.191 2.583 -0.3841 -0.4698 -0.1254 + 2601TIP3 H126672 0.601 4.112 2.604 0.4995 -0.4594 -1.9767 + 2601TIP3 H226673 0.582 4.256 2.646 -0.6883 -1.4075 1.0380 + 2602TIP3 OH226674 2.140 3.077 8.154 0.1487 -0.3317 -0.7670 + 2602TIP3 H126675 2.200 3.026 8.099 -0.1077 -0.2238 -1.1511 + 2602TIP3 H226676 2.186 3.160 8.168 -0.2158 0.0390 -1.6770 + 2603TIP3 OH226677 0.683 0.546 9.471 0.6234 0.3302 -0.2693 + 2603TIP3 H126678 0.751 0.478 9.478 -0.8255 -1.0290 1.7117 + 2603TIP3 H226679 0.605 0.506 9.510 -1.1884 2.0455 -1.9327 + 2604TIP3 OH226680 2.093 5.591 8.971 -0.1042 -0.1262 0.0368 + 2604TIP3 H126681 2.057 5.580 8.883 0.0919 -0.1602 -0.0411 + 2604TIP3 H226682 2.017 5.603 9.027 -0.2143 0.2392 -0.1878 + 2605TIP3 OH226683 1.908 3.698 0.911 0.2743 0.0785 -0.3231 + 2605TIP3 H126684 1.825 3.743 0.925 0.9300 0.9431 1.0751 + 2605TIP3 H226685 1.956 3.711 0.993 0.9129 -2.3523 -0.2316 + 2606TIP3 OH226686 5.171 4.522 1.778 -0.2706 -0.6479 -0.3957 + 2606TIP3 H126687 5.260 4.509 1.811 0.8603 1.5438 -2.2496 + 2606TIP3 H226688 5.123 4.557 1.853 1.2480 0.8312 -0.0357 + 2607TIP3 OH226689 4.764 3.442 9.850 0.2012 -0.4325 0.0106 + 2607TIP3 H126690 4.767 3.489 9.934 2.1889 1.2497 -0.8950 + 2607TIP3 H226691 4.849 3.397 9.845 -0.2290 -1.1883 -0.7379 + 2608TIP3 OH226692 0.082 2.608 8.567 -0.8665 -0.3434 0.0590 + 2608TIP3 H126693 0.156 2.555 8.538 -0.0272 0.1803 1.1893 + 2608TIP3 H226694 0.009 2.577 8.514 0.4802 0.3020 -2.2994 + 2609TIP3 OH226695 6.501 2.581 2.121 -0.1965 0.5575 0.1201 + 2609TIP3 H126696 6.447 2.512 2.159 0.3456 0.4368 0.6823 + 2609TIP3 H226697 6.529 2.545 2.036 1.7532 -0.8158 1.2395 + 2610TIP3 OH226698 0.184 5.849 2.019 -0.7753 0.3810 -0.2114 + 2610TIP3 H126699 0.097 5.819 2.048 -0.7107 2.1038 2.0214 + 2610TIP3 H226700 0.245 5.786 2.058 -0.9291 0.2804 -0.1327 + 2611TIP3 OH226701 4.510 5.667 8.616 -0.3622 0.1208 -0.3152 + 2611TIP3 H126702 4.517 5.750 8.664 0.1318 0.0431 -0.2485 + 2611TIP3 H226703 4.598 5.649 8.585 0.2651 -1.8994 2.2358 + 2612TIP3 OH226704 0.987 3.994 7.215 0.2297 -0.2290 -0.0274 + 2612TIP3 H126705 0.966 4.020 7.125 0.1682 0.0042 0.0518 + 2612TIP3 H226706 0.992 3.899 7.213 -1.4393 -0.3483 0.0568 + 2613TIP3 OH226707 4.042 1.382 8.618 -0.0607 0.1416 0.2997 + 2613TIP3 H126708 4.033 1.456 8.678 0.8184 -0.7840 1.6079 + 2613TIP3 H226709 3.952 1.353 8.602 -0.6870 2.9788 -2.2559 + 2614TIP3 OH226710 4.241 2.717 3.249 1.1753 -0.4768 0.1630 + 2614TIP3 H126711 4.163 2.664 3.232 0.2938 0.8924 -0.2449 + 2614TIP3 H226712 4.226 2.797 3.199 1.4223 1.0876 2.4351 + 2615TIP3 OH226713 1.051 4.746 9.182 0.0009 -0.9176 -0.2138 + 2615TIP3 H126714 1.093 4.802 9.248 -1.0988 2.0334 -1.8241 + 2615TIP3 H226715 1.124 4.706 9.135 1.0546 1.7369 -1.0237 + 2616TIP3 OH226716 0.389 2.844 1.788 -0.4509 0.2399 0.2059 + 2616TIP3 H126717 0.418 2.769 1.737 -0.9539 -0.3962 0.8439 + 2616TIP3 H226718 0.316 2.880 1.739 0.6686 1.1765 -0.8284 + 2617TIP3 OH226719 2.532 0.724 0.686 0.5467 0.3917 -0.3579 + 2617TIP3 H126720 2.626 0.705 0.687 -0.1764 -4.4063 -0.8035 + 2617TIP3 H226721 2.509 0.725 0.593 -0.1203 -0.6639 -0.2206 + 2618TIP3 OH226722 3.431 6.209 8.456 0.4874 -0.1317 -0.4293 + 2618TIP3 H126723 3.368 6.213 8.528 1.3670 0.4747 0.3330 + 2618TIP3 H226724 3.400 6.273 8.393 0.3397 0.1781 -0.0458 + 2619TIP3 OH226725 4.891 5.563 9.009 -0.2847 -0.1559 0.3595 + 2619TIP3 H126726 4.925 5.636 9.061 -0.4091 0.5302 -0.4928 + 2619TIP3 H226727 4.807 5.541 9.049 -0.6372 0.7308 0.1269 + 2620TIP3 OH226728 2.109 5.637 9.964 -0.0353 -0.1613 -0.5733 + 2620TIP3 H126729 2.039 5.658 9.903 -0.7905 1.1140 0.6542 + 2620TIP3 H226730 2.063 5.605 10.042 0.7114 0.6674 0.2399 + 2621TIP3 OH226731 6.269 5.502 6.930 0.0070 -0.5281 -0.5426 + 2621TIP3 H126732 6.184 5.484 6.888 -1.4635 1.2122 1.4869 + 2621TIP3 H226733 6.330 5.513 6.857 -2.2833 1.7167 -2.2861 + 2622TIP3 OH226734 4.766 3.365 1.459 -0.3110 0.1829 -0.0884 + 2622TIP3 H126735 4.850 3.341 1.421 -0.3872 -0.0549 -0.1066 + 2622TIP3 H226736 4.727 3.282 1.487 -0.4484 0.3116 0.1094 + 2623TIP3 OH226737 0.110 4.196 0.560 -0.4311 -0.3520 -0.5628 + 2623TIP3 H126738 0.034 4.162 0.513 0.0036 -3.6723 0.8234 + 2623TIP3 H226739 0.097 4.168 0.650 2.4906 -1.2813 -0.3245 + 2624TIP3 OH226740 0.754 1.850 3.171 -0.5395 -0.3017 0.1804 + 2624TIP3 H126741 0.822 1.827 3.109 0.3145 0.2473 0.8834 + 2624TIP3 H226742 0.742 1.772 3.225 -1.3736 -0.8231 -0.7187 + 2625TIP3 OH226743 3.291 6.156 7.278 -0.5317 -0.4154 -0.0251 + 2625TIP3 H126744 3.331 6.237 7.307 0.4119 -0.9362 0.1394 + 2625TIP3 H226745 3.197 6.170 7.289 -0.5364 1.3628 -1.7846 + 2626TIP3 OH226746 2.338 4.765 0.317 0.3782 0.3424 -0.0029 + 2626TIP3 H126747 2.359 4.791 0.227 -0.3107 0.0462 -0.2536 + 2626TIP3 H226748 2.262 4.820 0.340 0.4374 0.2833 0.3301 + 2627TIP3 OH226749 3.452 5.225 9.324 0.3481 0.4535 -0.3156 + 2627TIP3 H126750 3.487 5.135 9.322 0.2896 0.4273 -2.5685 + 2627TIP3 H226751 3.515 5.275 9.272 0.2390 1.6942 0.7186 + 2628TIP3 OH226752 1.701 0.548 7.866 0.1737 0.1107 0.2376 + 2628TIP3 H126753 1.652 0.490 7.924 0.3997 0.5904 0.9168 + 2628TIP3 H226754 1.780 0.498 7.843 -0.0146 -0.1598 0.1801 + 2629TIP3 OH226755 2.336 5.010 7.924 0.7747 0.5771 -0.1789 + 2629TIP3 H126756 2.242 5.013 7.941 0.7780 2.7356 -0.2757 + 2629TIP3 H226757 2.376 4.992 8.009 0.3001 -0.3535 -0.1403 + 2630TIP3 OH226758 0.438 5.839 9.135 0.3835 0.0680 0.1572 + 2630TIP3 H126759 0.429 5.795 9.051 1.0852 0.6986 -0.2618 + 2630TIP3 H226760 0.477 5.773 9.193 -3.1788 -1.5087 0.9935 + 2631TIP3 OH226761 3.403 0.547 7.363 -0.0470 0.5117 0.1957 + 2631TIP3 H126762 3.431 0.579 7.277 1.3320 1.9812 1.1232 + 2631TIP3 H226763 3.485 0.526 7.408 -0.7366 0.0013 1.2401 + 2632TIP3 OH226764 0.584 5.420 0.395 0.1722 -0.4605 -0.3834 + 2632TIP3 H126765 0.674 5.405 0.422 0.5871 2.1797 -0.0996 + 2632TIP3 H226766 0.532 5.395 0.472 0.8641 0.4586 0.4018 + 2633TIP3 OH226767 1.744 6.488 7.143 -0.0299 -0.3725 0.0139 + 2633TIP3 H126768 1.690 6.564 7.123 0.4027 -0.1084 -0.1779 + 2633TIP3 H226769 1.829 6.525 7.168 -0.3711 -0.7094 1.8319 + 2634TIP3 OH226770 4.068 1.170 0.277 0.6510 0.2692 -0.7208 + 2634TIP3 H126771 4.127 1.173 0.201 2.0958 -0.0120 0.3410 + 2634TIP3 H226772 4.007 1.099 0.257 1.4003 -0.2172 -1.3501 + 2635TIP3 OH226773 4.360 1.533 8.648 -0.6293 0.1147 0.0564 + 2635TIP3 H126774 4.312 1.532 8.565 0.0832 1.9728 -0.4187 + 2635TIP3 H226775 4.291 1.530 8.715 -1.3601 1.2822 -0.6082 + 2636TIP3 OH226776 2.845 5.548 8.692 0.1795 0.1782 -0.7773 + 2636TIP3 H126777 2.830 5.500 8.773 -0.4870 -0.4472 -1.2569 + 2636TIP3 H226778 2.857 5.639 8.719 -0.1509 -0.0095 0.0074 + 2637TIP3 OH226779 0.312 6.222 9.562 0.3282 0.4699 0.0527 + 2637TIP3 H126780 0.269 6.223 9.476 1.0096 2.3702 -0.3131 + 2637TIP3 H226781 0.403 6.200 9.543 0.5290 1.1124 0.2514 + 2638TIP3 OH226782 5.626 0.394 8.537 -0.0431 0.3259 0.4603 + 2638TIP3 H126783 5.629 0.313 8.588 -0.1499 0.0244 -0.0099 + 2638TIP3 H226784 5.653 0.462 8.599 -0.5421 0.0179 1.0277 + 2639TIP3 OH226785 2.274 6.386 7.306 0.7494 -0.1307 -1.1337 + 2639TIP3 H126786 2.304 6.470 7.270 1.5787 -0.2390 -0.7365 + 2639TIP3 H226787 2.244 6.336 7.230 -4.5737 2.2655 -1.0143 + 2640TIP3 OH226788 1.226 3.878 7.483 0.3353 0.2604 0.2196 + 2640TIP3 H126789 1.231 3.796 7.531 -1.0122 0.2525 0.3870 + 2640TIP3 H226790 1.303 3.877 7.425 -0.5234 -1.9065 -0.9891 + 2641TIP3 OH226791 4.608 2.821 0.765 0.3473 -0.3817 0.1424 + 2641TIP3 H126792 4.540 2.780 0.819 0.8111 -1.0240 0.2538 + 2641TIP3 H226793 4.622 2.906 0.806 -1.1474 0.2208 -0.5257 + 2642TIP3 OH226794 3.027 3.489 9.245 0.1885 -0.4217 -0.4071 + 2642TIP3 H126795 3.027 3.485 9.149 0.6616 2.2507 -0.5928 + 2642TIP3 H226796 3.120 3.485 9.269 0.3076 1.7624 -0.3139 + 2643TIP3 OH226797 4.187 3.885 1.438 -0.1047 0.0516 0.4234 + 2643TIP3 H126798 4.118 3.837 1.484 0.6808 0.3663 2.0079 + 2643TIP3 H226799 4.257 3.821 1.427 1.2024 0.8405 3.1077 + 2644TIP3 OH226800 6.515 3.513 2.308 -0.0943 -0.3359 -0.5359 + 2644TIP3 H126801 6.578 3.584 2.323 -0.3462 -0.3091 0.4543 + 2644TIP3 H226802 6.569 3.434 2.304 0.2014 -0.0950 -1.7727 + 2645TIP3 OH226803 5.039 5.519 1.671 -0.2437 -0.1571 0.0204 + 2645TIP3 H126804 5.027 5.437 1.622 0.6484 -0.3880 0.1727 + 2645TIP3 H226805 5.013 5.497 1.761 -0.2459 -0.2097 0.0069 + 2646TIP3 OH226806 2.373 4.223 9.081 0.1299 -0.5331 -0.5440 + 2646TIP3 H126807 2.332 4.282 9.143 0.8049 -0.7584 0.1383 + 2646TIP3 H226808 2.427 4.165 9.135 -0.9856 -2.1936 -1.1166 + 2647TIP3 OH226809 0.327 6.310 0.020 -0.5664 0.9160 0.1561 + 2647TIP3 H126810 0.339 6.379 -0.045 1.0044 0.5012 -0.0394 + 2647TIP3 H226811 0.408 6.260 0.017 -1.1288 -0.1178 1.2664 + 2648TIP3 OH226812 5.814 5.634 3.007 -0.7215 0.2122 -0.0434 + 2648TIP3 H126813 5.795 5.613 3.099 1.5924 -1.2301 0.1775 + 2648TIP3 H226814 5.728 5.634 2.965 -1.6156 -2.0846 1.5480 + 2649TIP3 OH226815 0.153 4.731 9.469 0.1311 -0.6199 0.7756 + 2649TIP3 H126816 0.191 4.722 9.557 1.4686 1.6221 0.5086 + 2649TIP3 H226817 0.069 4.774 9.484 1.6193 2.5658 0.9046 + 2650TIP3 OH226818 5.204 5.208 0.145 0.1807 -0.2836 -0.2898 + 2650TIP3 H126819 5.177 5.289 0.189 1.0788 -0.0723 -0.1100 + 2650TIP3 H226820 5.241 5.153 0.215 0.8877 -0.2632 -0.6373 + 2651TIP3 OH226821 1.848 1.855 1.568 -0.5046 -0.6570 -0.7808 + 2651TIP3 H126822 1.859 1.820 1.657 0.8180 2.5123 0.4385 + 2651TIP3 H226823 1.821 1.779 1.516 0.4944 -3.0469 1.9112 + 2652TIP3 OH226824 0.379 4.361 7.867 -0.5051 -0.4047 -0.4793 + 2652TIP3 H126825 0.388 4.366 7.963 0.5586 -0.2266 -0.5854 + 2652TIP3 H226826 0.349 4.448 7.842 -1.5504 -0.6727 -0.2475 + 2653TIP3 OH226827 0.970 5.726 7.210 -0.2170 -0.1979 0.4345 + 2653TIP3 H126828 0.992 5.743 7.302 -0.7664 0.0658 0.5166 + 2653TIP3 H226829 0.965 5.812 7.170 -0.4611 -0.2924 0.2635 + 2654TIP3 OH226830 3.694 3.278 6.461 -0.1665 -0.0930 -0.0420 + 2654TIP3 H126831 3.744 3.210 6.415 0.1226 -2.3380 3.2203 + 2654TIP3 H226832 3.602 3.253 6.447 -0.0628 -1.2382 1.0825 + 2655TIP3 OH226833 3.051 0.173 7.667 0.0995 -0.0619 -0.2066 + 2655TIP3 H126834 2.975 0.182 7.609 -1.2241 -1.5551 1.1862 + 2655TIP3 H226835 3.043 0.245 7.729 0.1642 0.1410 -0.4344 + 2656TIP3 OH226836 3.979 2.176 8.352 -1.1273 0.2737 -0.7246 + 2656TIP3 H126837 4.010 2.122 8.425 -1.2582 -1.2373 -1.7507 + 2656TIP3 H226838 3.916 2.236 8.391 0.4816 1.0794 0.7964 + 2657TIP3 OH226839 5.593 1.540 8.275 -0.0614 -0.0079 0.2670 + 2657TIP3 H126840 5.648 1.462 8.267 1.1926 0.9618 -1.1132 + 2657TIP3 H226841 5.551 1.548 8.189 1.7683 2.1785 -0.5320 + 2658TIP3 OH226842 1.984 3.782 1.544 0.0655 -0.8869 -0.2401 + 2658TIP3 H126843 1.931 3.844 1.494 0.2086 -0.1256 0.5259 + 2658TIP3 H226844 1.925 3.751 1.613 0.2786 -0.8789 -0.0534 + 2659TIP3 OH226845 3.540 6.176 2.251 -0.0706 0.0481 -0.0149 + 2659TIP3 H126846 3.457 6.199 2.210 0.8438 0.7568 -1.5523 + 2659TIP3 H226847 3.518 6.160 2.343 -1.7135 1.3828 -0.1277 + 2660TIP3 OH226848 3.245 0.627 0.347 0.1535 0.1075 -0.3620 + 2660TIP3 H126849 3.311 0.572 0.389 0.3688 0.0992 -0.7041 + 2660TIP3 H226850 3.269 0.626 0.254 -1.2471 -1.2116 -0.7589 + 2661TIP3 OH226851 6.181 2.101 0.007 -0.2538 -0.4660 -0.5392 + 2661TIP3 H126852 6.157 2.108 0.099 0.2584 2.1056 -0.5114 + 2661TIP3 H226853 6.143 2.018 -0.022 -1.6215 -0.6722 1.6127 + 2662TIP3 OH226854 0.813 5.121 2.594 0.0854 0.1886 0.8351 + 2662TIP3 H126855 0.879 5.060 2.561 1.0436 0.3148 2.4387 + 2662TIP3 H226856 0.845 5.147 2.680 -0.8684 2.1158 0.6565 + 2663TIP3 OH226857 3.778 6.563 0.784 0.2553 0.8346 -0.6210 + 2663TIP3 H126858 3.851 6.591 0.839 0.4367 0.4019 -0.6362 + 2663TIP3 H226859 3.702 6.609 0.819 0.4758 1.0316 -0.3979 + 2664TIP3 OH226860 3.994 4.993 6.988 0.6004 0.1096 0.0139 + 2664TIP3 H126861 4.047 5.034 6.920 0.4942 -0.1848 -0.2511 + 2664TIP3 H226862 3.914 5.045 6.991 0.5027 -0.0258 -0.2579 + 2665TIP3 OH226863 4.281 6.368 8.816 0.2483 0.2467 0.3721 + 2665TIP3 H126864 4.369 6.405 8.805 0.6904 -0.6670 0.7368 + 2665TIP3 H226865 4.264 6.323 8.733 1.1050 -1.5455 1.1200 + 2666TIP3 OH226866 3.112 3.881 9.049 -0.1420 -0.1043 -0.8186 + 2666TIP3 H126867 3.136 3.813 8.985 -0.4979 -0.6524 -0.3737 + 2666TIP3 H226868 3.019 3.897 9.033 -0.3819 -0.6756 -0.0471 + 2667TIP3 OH226869 1.149 2.943 0.614 -0.5540 -0.2329 -0.1574 + 2667TIP3 H126870 1.057 2.916 0.611 -0.4569 -1.3165 2.7823 + 2667TIP3 H226871 1.147 3.027 0.661 -0.2123 1.2999 -2.7192 + 2668TIP3 OH226872 5.557 6.467 0.271 -0.4014 0.1318 -1.0301 + 2668TIP3 H126873 5.540 6.434 0.183 0.5433 -0.8171 -0.8787 + 2668TIP3 H226874 5.634 6.419 0.300 0.5469 1.9050 -0.4652 + 2669TIP3 OH226875 4.014 6.159 8.719 -0.1595 -0.4951 -0.4330 + 2669TIP3 H126876 3.950 6.113 8.664 0.1095 -1.3619 -0.0371 + 2669TIP3 H226877 4.092 6.166 8.664 0.0885 -1.3041 -0.1881 + 2670TIP3 OH226878 3.291 0.218 2.090 -0.3847 -0.0802 0.2486 + 2670TIP3 H126879 3.253 0.183 2.009 -0.9359 1.5241 -0.2261 + 2670TIP3 H226880 3.365 0.160 2.108 -0.1766 -0.4100 -1.4756 + 2671TIP3 OH226881 6.620 0.107 1.521 -0.5265 -0.4624 0.5988 + 2671TIP3 H126882 6.566 0.099 1.600 0.4440 -0.0967 1.3301 + 2671TIP3 H226883 6.568 0.160 1.461 -1.3795 -0.9354 0.9032 + 2672TIP3 OH226884 5.027 4.108 8.016 0.0772 -0.5787 -0.0631 + 2672TIP3 H126885 4.966 4.159 8.070 -0.1183 -1.9077 1.0078 + 2672TIP3 H226886 5.095 4.171 7.993 -0.6732 0.4367 0.3782 + 2673TIP3 OH226887 3.397 0.826 1.312 0.0798 -0.1169 -0.2597 + 2673TIP3 H126888 3.341 0.886 1.263 1.4048 -0.4100 -2.2490 + 2673TIP3 H226889 3.486 0.861 1.302 0.4734 -0.4745 1.5582 + 2674TIP3 OH226890 5.421 4.928 7.508 0.4646 -0.6898 -0.8658 + 2674TIP3 H126891 5.476 4.999 7.541 -0.5104 -0.2850 -0.0908 + 2674TIP3 H226892 5.371 4.899 7.584 -2.1612 0.5505 -2.0254 + 2675TIP3 OH226893 0.470 1.586 2.628 -0.0612 0.2166 -1.1460 + 2675TIP3 H126894 0.496 1.665 2.676 -2.7054 0.3008 0.3258 + 2675TIP3 H226895 0.404 1.545 2.684 -0.1193 -2.0522 -2.7646 + 2676TIP3 OH226896 0.444 1.818 9.939 -0.0214 -0.5436 -0.2125 + 2676TIP3 H126897 0.401 1.818 9.854 -0.0455 -2.2364 -0.2334 + 2676TIP3 H226898 0.467 1.727 9.955 4.4987 0.2950 -0.6395 + 2677TIP3 OH226899 3.950 4.760 6.815 0.0410 -0.1454 -0.3407 + 2677TIP3 H126900 3.924 4.837 6.865 0.3142 0.2298 -0.7597 + 2677TIP3 H226901 3.898 4.688 6.851 -1.0001 0.4300 -0.6532 + 2678TIP3 OH226902 3.689 1.245 0.513 -0.4124 -0.1936 0.1100 + 2678TIP3 H126903 3.608 1.204 0.484 -1.9645 2.0417 1.0552 + 2678TIP3 H226904 3.688 1.236 0.608 -0.7039 1.7270 0.3326 + 2679TIP3 OH226905 5.608 3.594 0.203 -0.6848 -0.0800 -0.0050 + 2679TIP3 H126906 5.606 3.656 0.275 0.2550 0.4616 -0.4280 + 2679TIP3 H226907 5.519 3.558 0.199 -1.6276 2.1687 -0.5625 + 2680TIP3 OH226908 2.705 5.512 9.614 -0.2300 0.6824 0.2910 + 2680TIP3 H126909 2.795 5.534 9.592 0.0168 0.5638 1.1569 + 2680TIP3 H226910 2.694 5.543 9.704 -0.6290 -0.5385 0.6739 + 2681TIP3 OH226911 2.775 5.292 8.819 0.1737 -0.2593 0.4092 + 2681TIP3 H126912 2.777 5.274 8.725 0.2012 0.6204 0.2371 + 2681TIP3 H226913 2.684 5.275 8.845 -1.0727 3.7500 -0.6708 + 2682TIP3 OH226914 2.295 1.008 0.990 0.6056 -0.2895 0.4248 + 2682TIP3 H126915 2.300 1.068 1.063 0.0244 0.5892 -0.2421 + 2682TIP3 H226916 2.202 1.006 0.966 0.7834 -0.5780 -0.2703 + 2683TIP3 OH226917 3.355 2.387 0.059 -0.0720 -0.1944 -0.4096 + 2683TIP3 H126918 3.421 2.399 -0.008 0.7811 -0.9591 0.2697 + 2683TIP3 H226919 3.353 2.470 0.107 -0.6820 0.3522 -1.3483 + 2684TIP3 OH226920 2.855 3.609 1.750 0.3201 0.3866 0.3652 + 2684TIP3 H126921 2.913 3.535 1.770 0.1293 0.0740 -0.2048 + 2684TIP3 H226922 2.871 3.672 1.820 0.6994 -0.0740 0.6987 + 2685TIP3 OH226923 5.324 4.426 3.071 -0.2589 0.3515 -0.0500 + 2685TIP3 H126924 5.367 4.412 2.986 -2.5900 -1.2253 -1.0800 + 2685TIP3 H226925 5.375 4.496 3.112 2.0455 -0.0580 -1.9519 + 2686TIP3 OH226926 0.962 3.873 2.220 -0.4895 0.0935 -0.1279 + 2686TIP3 H126927 0.919 3.910 2.297 -0.7405 1.7563 -1.0209 + 2686TIP3 H226928 1.053 3.902 2.227 0.1088 -1.8094 0.7612 + 2687TIP3 OH226929 4.957 4.925 3.103 0.1772 -0.2237 0.6562 + 2687TIP3 H126930 5.032 4.978 3.078 -0.5365 1.2995 1.6093 + 2687TIP3 H226931 4.994 4.840 3.125 1.4307 0.0522 -0.2836 + 2688TIP3 OH226932 2.172 1.375 1.915 -0.4571 -0.1295 0.5195 + 2688TIP3 H126933 2.167 1.280 1.921 0.6834 -0.2259 0.1882 + 2688TIP3 H226934 2.264 1.396 1.929 -0.5841 0.8790 0.0082 + 2689TIP3 OH226935 4.725 2.780 6.865 0.1440 0.0054 -0.1239 + 2689TIP3 H126936 4.712 2.685 6.870 0.8979 -0.3062 -2.4568 + 2689TIP3 H226937 4.670 2.807 6.792 -0.5173 1.4932 0.8899 + 2690TIP3 OH226938 0.019 6.529 9.547 -0.1522 -0.0782 0.2837 + 2690TIP3 H126939 -0.043 6.569 9.608 0.9744 -0.5165 1.8042 + 2690TIP3 H226940 0.003 6.435 9.555 1.7398 -0.3422 2.0158 + 2691TIP3 OH226941 1.033 0.342 9.296 -0.4063 -0.0404 0.5507 + 2691TIP3 H126942 1.113 0.349 9.348 0.5510 -1.3114 -0.6456 + 2691TIP3 H226943 1.061 0.361 9.207 -1.3858 -0.6813 0.0851 + 2692TIP3 OH226944 2.165 3.544 7.419 -0.0081 -0.3248 -0.3582 + 2692TIP3 H126945 2.254 3.577 7.411 -0.2867 0.4705 -0.2035 + 2692TIP3 H226946 2.120 3.577 7.341 -0.3737 -0.0510 -0.0371 + 2693TIP3 OH226947 3.318 4.540 1.659 0.2153 0.0364 0.2738 + 2693TIP3 H126948 3.312 4.535 1.755 -0.6476 -1.7898 0.1710 + 2693TIP3 H226949 3.272 4.620 1.636 0.3364 0.4451 1.3775 + 2694TIP3 OH226950 5.870 3.582 0.552 -0.3786 -0.1699 -0.7664 + 2694TIP3 H126951 5.868 3.663 0.500 -0.9015 -0.1660 -0.7437 + 2694TIP3 H226952 5.938 3.598 0.617 -0.1991 0.0965 -1.0125 + 2695TIP3 OH226953 5.202 1.494 2.913 0.3843 -0.1211 0.6264 + 2695TIP3 H126954 5.271 1.559 2.901 0.4224 -0.3570 -0.5576 + 2695TIP3 H226955 5.248 1.410 2.912 -0.0304 -0.4068 -1.9593 + 2696TIP3 OH226956 6.694 0.300 0.577 0.5991 -0.3390 0.0341 + 2696TIP3 H126957 6.600 0.303 0.560 0.7094 -2.3599 -1.2520 + 2696TIP3 H226958 6.734 0.316 0.492 1.4487 0.5916 0.5913 + 2697TIP3 OH226959 2.962 2.808 7.624 0.1486 0.4243 -0.3278 + 2697TIP3 H126960 2.964 2.715 7.647 -1.6826 -0.0058 -1.6992 + 2697TIP3 H226961 2.901 2.847 7.687 -0.6616 0.2736 -0.9944 + 2698TIP3 OH226962 1.445 5.992 8.564 0.7638 0.0400 0.5162 + 2698TIP3 H126963 1.458 6.023 8.653 0.4111 -1.7793 1.2369 + 2698TIP3 H226964 1.456 5.897 8.569 -0.7635 -0.2850 -1.0806 + 2699TIP3 OH226965 5.133 5.932 2.172 -0.2479 0.3135 0.3313 + 2699TIP3 H126966 5.216 5.936 2.219 0.5440 -1.5443 -0.8098 + 2699TIP3 H226967 5.085 5.861 2.215 -1.3864 1.4738 1.0908 + 2700TIP3 OH226968 6.210 0.394 0.388 0.1018 -0.6176 0.3323 + 2700TIP3 H126969 6.202 0.437 0.474 0.9875 -0.4115 0.3170 + 2700TIP3 H226970 6.120 0.381 0.359 -0.2247 -1.1268 1.5139 + 2701TIP3 OH226971 0.932 4.343 1.243 -0.6247 -0.3243 -0.1008 + 2701TIP3 H126972 0.910 4.432 1.271 2.0311 0.0147 1.2260 + 2701TIP3 H226973 0.901 4.287 1.315 -0.2601 -0.2284 0.1308 + 2702TIP3 OH226974 4.582 2.510 2.832 0.4814 0.1896 -0.5803 + 2702TIP3 H126975 4.568 2.436 2.891 2.4504 -0.1999 -0.5435 + 2702TIP3 H226976 4.511 2.571 2.854 0.1841 -0.6665 1.0227 + 2703TIP3 OH226977 2.978 1.471 2.761 -0.7394 -0.3118 -0.6836 + 2703TIP3 H126978 2.891 1.507 2.741 -0.4312 1.2175 0.5771 + 2703TIP3 H226979 2.972 1.444 2.853 -0.7161 -2.8939 -1.3567 + 2704TIP3 OH226980 0.358 0.481 2.341 -0.4809 -0.0707 0.1465 + 2704TIP3 H126981 0.382 0.492 2.249 -1.8047 -1.9420 -0.4676 + 2704TIP3 H226982 0.441 0.494 2.388 0.2943 0.5688 -1.2998 + 2705TIP3 OH226983 2.578 1.136 2.184 -0.4044 0.6092 -0.0119 + 2705TIP3 H126984 2.639 1.170 2.249 0.1954 1.4072 -0.9569 + 2705TIP3 H226985 2.515 1.084 2.235 -0.3088 1.6901 1.2722 + 2706TIP3 OH226986 6.388 2.604 9.389 -0.1853 0.1641 -0.1918 + 2706TIP3 H126987 6.401 2.606 9.295 -0.1164 -1.6727 -0.2624 + 2706TIP3 H226988 6.456 2.545 9.422 -0.4708 0.4375 0.9564 + 2707TIP3 OH226989 3.026 5.790 0.336 -0.1885 -0.0326 -0.7123 + 2707TIP3 H126990 3.038 5.885 0.333 2.9754 -0.3617 -1.7867 + 2707TIP3 H226991 3.035 5.762 0.245 -0.2720 -1.4555 -0.2991 + 2708TIP3 OH226992 0.688 5.230 6.850 -0.6589 0.0893 0.3184 + 2708TIP3 H126993 0.736 5.306 6.817 -0.2687 -1.0410 -1.9551 + 2708TIP3 H226994 0.607 5.229 6.799 -1.3186 -0.2170 1.3526 + 2709TIP3 OH226995 4.381 1.743 8.359 0.1960 1.0664 0.0291 + 2709TIP3 H126996 4.332 1.806 8.306 -1.0917 1.5342 1.6913 + 2709TIP3 H226997 4.473 1.763 8.342 -0.1876 2.0811 -0.9690 + 2710TIP3 OH226998 6.076 5.293 1.616 0.2187 -0.4106 -0.1246 + 2710TIP3 H126999 6.150 5.353 1.607 -0.5096 0.5629 0.1813 + 2710TIP3 H227000 6.002 5.349 1.641 -0.8824 -1.1928 -1.4630 + 2711TIP3 OH227001 3.836 3.736 0.480 -0.5494 0.2985 0.3140 + 2711TIP3 H127002 3.785 3.756 0.559 0.5568 0.1963 1.0780 + 2711TIP3 H227003 3.896 3.811 0.471 1.2052 -0.9263 1.1823 + 2712TIP3 OH227004 0.224 3.731 9.692 0.1183 0.7934 -0.2554 + 2712TIP3 H127005 0.309 3.688 9.681 -1.5016 -2.3035 -2.1561 + 2712TIP3 H227006 0.205 3.768 9.606 -0.2460 1.9640 0.3151 + 2713TIP3 OH227007 2.090 3.362 2.067 0.2090 0.0235 0.3727 + 2713TIP3 H127008 2.140 3.444 2.062 1.6311 -0.8403 -0.1248 + 2713TIP3 H227009 2.156 3.294 2.080 -0.5920 -1.4193 -2.2971 + 2714TIP3 OH227010 1.168 4.759 1.070 -0.3514 0.6321 -0.4893 + 2714TIP3 H127011 1.192 4.781 0.980 -0.8697 -0.4250 -0.9049 + 2714TIP3 H227012 1.073 4.746 1.068 -0.6398 2.2165 0.5807 + 2715TIP3 OH227013 0.646 5.534 0.743 0.5438 -0.3619 -0.1715 + 2715TIP3 H127014 0.709 5.561 0.676 0.0314 -0.5041 -0.7274 + 2715TIP3 H227015 0.591 5.612 0.757 0.4585 -0.4271 -0.1418 + 2716TIP3 OH227016 3.709 0.687 7.378 -0.8916 -0.3945 0.4647 + 2716TIP3 H127017 3.785 0.636 7.352 -0.9360 0.1562 -0.8209 + 2716TIP3 H227018 3.664 0.708 7.296 -1.7415 0.3529 1.0906 + 2717TIP3 OH227019 0.989 6.125 1.757 -0.5944 -0.5220 0.0686 + 2717TIP3 H127020 1.057 6.164 1.813 -0.3595 -1.7538 0.6585 + 2717TIP3 H227021 1.038 6.076 1.691 -0.8717 0.7672 -1.1689 + 2718TIP3 OH227022 3.391 3.453 1.181 1.0882 -0.3242 -0.4633 + 2718TIP3 H127023 3.476 3.411 1.197 1.5075 0.6134 -0.1343 + 2718TIP3 H227024 3.414 3.537 1.141 0.3846 0.5255 0.8854 + 2719TIP3 OH227025 1.787 6.674 9.683 0.1483 -0.1257 0.4994 + 2719TIP3 H127026 1.848 6.606 9.655 -0.0203 0.3939 -1.2420 + 2719TIP3 H227027 1.820 6.754 9.643 -0.1699 0.6741 1.7731 + 2720TIP3 OH227028 2.983 5.197 1.146 0.3442 -0.0144 -0.5301 + 2720TIP3 H127029 2.895 5.196 1.108 0.6619 0.5036 -1.3168 + 2720TIP3 H227030 3.019 5.110 1.126 -0.8032 -1.1198 1.8589 + 2721TIP3 OH227031 2.588 5.641 0.299 0.4868 -0.4500 0.0352 + 2721TIP3 H127032 2.544 5.638 0.384 0.1387 -0.0538 -0.1280 + 2721TIP3 H227033 2.532 5.697 0.245 -0.7746 -2.8841 -1.3328 + 2722TIP3 OH227034 3.962 5.946 0.442 0.1732 0.4140 -0.5367 + 2722TIP3 H127035 4.032 5.884 0.426 -1.3502 -1.5022 -0.1645 + 2722TIP3 H227036 4.002 6.032 0.431 2.7634 -0.5739 0.5910 + 2723TIP3 OH227037 3.275 4.694 8.635 -0.1283 -0.8533 0.2312 + 2723TIP3 H127038 3.216 4.715 8.708 0.0895 -0.8797 0.4161 + 2723TIP3 H227039 3.340 4.764 8.635 0.1761 -1.1291 0.3934 + 2724TIP3 OH227040 4.634 1.139 2.779 -0.1786 0.0423 -0.1808 + 2724TIP3 H127041 4.714 1.179 2.812 -0.0688 -0.0132 -0.3769 + 2724TIP3 H227042 4.632 1.052 2.819 -1.1050 0.7104 1.3141 + 2725TIP3 OH227043 5.896 1.120 9.447 -0.0268 -0.1282 0.3691 + 2725TIP3 H127044 5.892 1.202 9.498 -0.9877 -0.3279 0.6312 + 2725TIP3 H227045 5.875 1.052 9.510 -0.7440 -0.4309 -0.1904 + 2726TIP3 OH227046 3.083 0.756 1.238 -0.0916 0.1427 -0.0586 + 2726TIP3 H127047 3.158 0.717 1.193 1.0279 2.5141 -0.3730 + 2726TIP3 H227048 3.061 0.691 1.306 0.9141 -1.5313 -1.2355 + 2727TIP3 OH227049 3.205 1.488 9.697 -0.0697 -0.5775 0.1608 + 2727TIP3 H127050 3.208 1.393 9.712 1.2540 -0.6602 -0.5055 + 2727TIP3 H227051 3.289 1.520 9.730 -0.8768 0.5214 1.2341 + 2728TIP3 OH227052 1.191 5.755 1.134 -0.4784 1.1466 0.6460 + 2728TIP3 H127053 1.193 5.664 1.163 0.5967 0.8905 -0.1518 + 2728TIP3 H227054 1.158 5.804 1.209 -1.6801 0.0354 0.8731 + 2729TIP3 OH227055 2.382 1.887 7.906 0.1971 0.1462 0.1777 + 2729TIP3 H127056 2.393 1.968 7.857 0.3740 0.1524 0.2259 + 2729TIP3 H227057 2.446 1.827 7.868 0.1951 0.0887 0.2646 + 2730TIP3 OH227058 1.376 1.511 1.270 0.1445 -0.1406 -0.0509 + 2730TIP3 H127059 1.324 1.444 1.315 -1.1633 0.5017 -0.5540 + 2730TIP3 H227060 1.416 1.464 1.196 -1.8544 -0.1281 -1.1978 + 2731TIP3 OH227061 0.243 5.028 1.913 0.4772 0.2670 0.2407 + 2731TIP3 H127062 0.256 4.966 1.842 0.7401 0.5466 0.0396 + 2731TIP3 H227063 0.299 4.996 1.984 -0.1410 -0.2714 0.4919 + 2732TIP3 OH227064 2.078 1.306 1.026 0.7702 0.0635 0.1776 + 2732TIP3 H127065 2.031 1.240 0.976 -0.5986 1.0635 0.1011 + 2732TIP3 H227066 2.139 1.256 1.081 -0.2056 -1.2521 0.1016 + 2733TIP3 OH227067 4.451 4.860 7.092 0.3144 0.0044 0.0875 + 2733TIP3 H127068 4.483 4.942 7.056 0.4234 -0.3926 -0.7379 + 2733TIP3 H227069 4.377 4.836 7.037 -0.1326 -0.1209 0.7335 + 2734TIP3 OH227070 6.135 0.939 2.002 -0.4443 0.0086 0.3376 + 2734TIP3 H127071 6.041 0.955 2.009 -0.7580 -1.5874 0.1742 + 2734TIP3 H227072 6.175 0.996 2.068 -1.7226 -0.9877 2.0295 + 2735TIP3 OH227073 3.064 1.588 1.693 -0.1804 0.1184 -0.5584 + 2735TIP3 H127074 3.005 1.513 1.690 1.1254 -1.0179 0.2985 + 2735TIP3 H227075 3.051 1.634 1.610 -0.8230 -1.2118 -1.2174 + 2736TIP3 OH227076 4.964 2.182 2.358 0.0367 -0.0696 -0.0444 + 2736TIP3 H127077 5.023 2.117 2.320 1.1332 0.1166 1.2684 + 2736TIP3 H227078 4.909 2.131 2.418 0.8852 0.1746 0.9722 + 2737TIP3 OH227079 1.575 6.354 8.580 -0.0020 0.0788 -0.1940 + 2737TIP3 H127080 1.598 6.287 8.516 -0.0499 -0.0946 -0.0278 + 2737TIP3 H227081 1.531 6.307 8.650 0.7591 0.1595 0.3403 + 2738TIP3 OH227082 2.723 4.591 9.519 -0.6068 -0.3257 1.1104 + 2738TIP3 H127083 2.655 4.624 9.460 0.0575 -1.3384 -0.2625 + 2738TIP3 H227084 2.754 4.669 9.566 -2.5255 0.1942 1.6062 + 2739TIP3 OH227085 6.216 2.316 9.683 0.1137 -0.0938 -0.0687 + 2739TIP3 H127086 6.181 2.401 9.657 0.7232 0.0832 -0.3406 + 2739TIP3 H227087 6.308 2.333 9.702 0.0936 -0.5743 0.4856 + 2740TIP3 OH227088 0.135 3.076 8.333 -0.0214 0.0386 0.0052 + 2740TIP3 H127089 0.137 2.983 8.352 0.8413 -0.0728 -0.5329 + 2740TIP3 H227090 0.043 3.099 8.329 -0.2344 -0.6566 0.7551 + 2741TIP3 OH227091 3.571 1.096 7.591 -0.8008 0.0257 -0.2190 + 2741TIP3 H127092 3.576 1.186 7.559 0.5420 -0.0413 -0.2541 + 2741TIP3 H227093 3.497 1.058 7.542 -0.5329 0.7186 -1.1997 + 2742TIP3 OH227094 6.604 5.027 7.118 -0.2106 -0.6593 -0.7838 + 2742TIP3 H127095 6.601 5.108 7.067 -0.3653 -0.8526 -1.0873 + 2742TIP3 H227096 6.697 5.013 7.136 0.0710 -1.6099 -2.6899 + 2743TIP3 OH227097 4.011 0.742 6.622 -0.7208 0.2260 -0.5830 + 2743TIP3 H127098 4.047 0.676 6.682 -2.1979 -0.9583 -0.9360 + 2743TIP3 H227099 4.080 0.754 6.556 0.2535 0.3335 0.4165 + 2744TIP3 OH227100 6.668 1.948 8.816 -0.5084 0.1320 0.1216 + 2744TIP3 H127101 6.646 1.923 8.726 -1.5680 4.0025 -0.9292 + 2744TIP3 H227102 6.757 1.918 8.829 -1.3156 -3.1444 -1.0528 + 2745TIP3 OH227103 4.221 0.558 8.315 -0.3312 -0.3722 0.0403 + 2745TIP3 H127104 4.127 0.578 8.315 -0.0459 1.2604 1.9304 + 2745TIP3 H227105 4.258 0.614 8.384 1.9505 -1.4013 -0.2460 + 2746TIP3 OH227106 0.675 4.586 8.671 -0.0282 0.2341 0.0167 + 2746TIP3 H127107 0.714 4.523 8.610 0.1206 -0.1070 0.4600 + 2746TIP3 H227108 0.624 4.645 8.615 1.4977 0.9917 -0.6455 + 2747TIP3 OH227109 2.953 0.003 8.923 -0.3897 0.5914 0.2816 + 2747TIP3 H127110 2.912 0.021 9.008 0.6865 2.2343 0.5027 + 2747TIP3 H227111 3.004 -0.077 8.938 -0.2215 0.8502 1.2071 + 2748TIP3 OH227112 3.996 5.647 0.830 -0.1897 0.2884 0.5929 + 2748TIP3 H127113 4.025 5.731 0.794 -0.3750 0.1518 0.1132 + 2748TIP3 H227114 4.076 5.604 0.860 -0.0378 0.4282 0.3895 + 2749TIP3 OH227115 0.650 0.851 7.314 0.1108 0.2385 -0.7138 + 2749TIP3 H127116 0.680 0.884 7.229 0.3920 -0.7409 -1.0031 + 2749TIP3 H227117 0.556 0.842 7.304 0.0940 0.4956 -0.7935 + 2750TIP3 OH227118 3.907 1.027 7.895 0.2926 0.8471 0.0661 + 2750TIP3 H127119 3.902 1.023 7.991 1.7695 2.0540 0.2153 + 2750TIP3 H227120 3.853 1.103 7.872 -0.8458 0.0036 -0.1739 + 2751TIP3 OH227121 4.213 3.497 1.595 0.4674 0.3993 -0.5659 + 2751TIP3 H127122 4.274 3.513 1.523 2.5402 0.3823 1.0891 + 2751TIP3 H227123 4.187 3.585 1.625 1.7578 0.4867 0.3632 + 2752TIP3 OH227124 2.300 2.542 9.819 0.3441 -0.2912 -0.3051 + 2752TIP3 H127125 2.205 2.548 9.810 0.1582 0.1059 1.5273 + 2752TIP3 H227126 2.331 2.631 9.805 0.2161 0.0022 1.1872 + 2753TIP3 OH227127 0.536 0.048 1.670 -0.1319 1.0007 0.1829 + 2753TIP3 H127128 0.480 0.051 1.592 -1.3887 0.3556 1.0328 + 2753TIP3 H227129 0.518 -0.037 1.710 -0.7412 1.9453 2.0355 + 2754TIP3 OH227130 2.416 6.473 9.338 0.5806 -0.4603 0.3752 + 2754TIP3 H127131 2.498 6.430 9.313 0.3014 -0.7738 -0.0161 + 2754TIP3 H227132 2.352 6.402 9.344 -0.0730 -0.0349 -1.0581 + 2755TIP3 OH227133 2.746 1.516 9.845 -0.1368 0.2005 -0.4458 + 2755TIP3 H127134 2.703 1.569 9.912 -0.3884 -0.5444 -0.0101 + 2755TIP3 H227135 2.835 1.550 9.842 -0.2368 0.5116 -0.0236 + 2756TIP3 OH227136 0.497 5.145 7.888 -0.0834 -0.2346 0.6745 + 2756TIP3 H127137 0.583 5.166 7.924 0.4190 -1.7020 0.4098 + 2756TIP3 H227138 0.468 5.069 7.939 -0.3563 -0.9305 -0.4665 + 2757TIP3 OH227139 1.747 5.293 1.324 -0.3859 -0.0921 0.0160 + 2757TIP3 H127140 1.775 5.343 1.401 -1.0452 1.4266 -0.6792 + 2757TIP3 H227141 1.801 5.215 1.326 -0.7474 -0.3702 2.3108 + 2758TIP3 OH227142 1.885 4.659 2.477 -0.6613 0.0869 0.6862 + 2758TIP3 H127143 1.876 4.743 2.432 -0.0209 0.2409 0.8243 + 2758TIP3 H227144 1.825 4.665 2.551 -0.0407 0.7573 1.1583 + 2759TIP3 OH227145 4.768 2.979 2.437 0.0023 -0.4922 0.6840 + 2759TIP3 H127146 4.691 2.931 2.408 1.1205 -1.7023 -0.4273 + 2759TIP3 H227147 4.799 3.024 2.358 -0.1893 0.9136 1.3797 + 2760TIP3 OH227148 2.750 2.792 2.671 0.4334 0.6889 0.3049 + 2760TIP3 H127149 2.703 2.873 2.691 1.9549 1.5539 0.5290 + 2760TIP3 H227150 2.795 2.769 2.752 0.3803 -0.1422 0.1131 + 2761TIP3 OH227151 4.773 6.610 1.342 0.4354 0.7803 0.4055 + 2761TIP3 H127152 4.865 6.603 1.317 0.4382 -0.1253 0.6634 + 2761TIP3 H227153 4.756 6.705 1.345 1.2175 0.9426 -0.1332 + 2762TIP3 OH227154 1.837 6.241 1.802 -0.5388 -0.0745 -0.3331 + 2762TIP3 H127155 1.894 6.309 1.767 -1.7732 -0.1169 -2.5920 + 2762TIP3 H227156 1.780 6.286 1.864 0.4281 0.3751 0.2647 + 2763TIP3 OH227157 4.218 6.025 9.748 -0.3649 0.1206 0.1658 + 2763TIP3 H127158 4.235 5.993 9.836 1.2927 0.6839 0.0812 + 2763TIP3 H227159 4.293 6.082 9.728 -1.2978 0.9477 -1.1484 + 2764TIP3 OH227160 1.920 2.196 1.934 -0.0524 0.4950 0.3482 + 2764TIP3 H127161 1.919 2.291 1.949 -0.7253 0.7384 -1.0364 + 2764TIP3 H227162 1.953 2.159 2.015 0.3428 1.9293 0.8734 + 2765TIP3 OH227163 3.320 0.157 7.729 0.1876 0.4930 -0.0337 + 2765TIP3 H127164 3.243 0.181 7.678 -0.7510 -1.5685 0.2881 + 2765TIP3 H227165 3.298 0.071 7.765 2.5646 -0.0459 0.2652 + 2766TIP3 OH227166 2.670 6.507 9.126 -0.1220 0.1939 0.4086 + 2766TIP3 H127167 2.691 6.445 9.196 -0.6315 -0.1686 0.2407 + 2766TIP3 H227168 2.730 6.581 9.141 1.7860 -1.0940 -0.4772 + 2767TIP3 OH227169 5.064 2.674 3.095 0.4424 -0.5192 -0.0190 + 2767TIP3 H127170 4.970 2.688 3.090 0.7341 2.2398 0.6379 + 2767TIP3 H227171 5.095 2.687 3.006 0.2558 -1.2313 -0.1970 + 2768TIP3 OH227172 4.221 5.085 2.491 -0.0298 -0.1023 -0.2089 + 2768TIP3 H127173 4.269 5.078 2.573 -0.0032 1.1741 -0.1011 + 2768TIP3 H227174 4.282 5.053 2.425 -0.9078 -3.5829 0.4853 + 2769TIP3 OH227175 4.772 3.293 3.092 -0.2750 -0.5062 -0.6207 + 2769TIP3 H127176 4.685 3.329 3.076 -0.4723 -0.8365 -0.2886 + 2769TIP3 H227177 4.812 3.288 3.005 0.2744 1.8099 -0.5733 + 2770TIP3 OH227178 4.064 1.575 8.843 0.4606 -0.1691 0.3118 + 2770TIP3 H127179 4.002 1.597 8.912 -2.0081 2.9928 -2.5808 + 2770TIP3 H227180 4.116 1.654 8.832 2.4201 -1.4255 0.0127 + 2771TIP3 OH227181 1.900 4.071 0.363 -0.3484 0.2203 0.4303 + 2771TIP3 H127182 1.899 4.039 0.273 0.6311 -0.3681 0.6115 + 2771TIP3 H227183 1.961 4.144 0.362 -0.1776 0.0845 0.6493 + 2772TIP3 OH227184 4.270 0.753 7.888 0.2780 -0.0327 0.0552 + 2772TIP3 H127185 4.303 0.694 7.956 0.0147 -0.9442 -0.5765 + 2772TIP3 H227186 4.348 0.784 7.843 0.3803 -1.0741 -0.5351 + 2773TIP3 OH227187 2.606 2.651 8.313 -0.1966 0.5456 0.1583 + 2773TIP3 H127188 2.543 2.660 8.384 0.8018 -0.6844 1.2721 + 2773TIP3 H227189 2.574 2.577 8.262 -0.0164 0.3236 0.3593 + 2774TIP3 OH227190 0.890 0.715 8.474 -0.2986 -0.4549 0.1434 + 2774TIP3 H127191 0.907 0.809 8.477 -0.8057 -0.3414 -0.3896 + 2774TIP3 H227192 0.868 0.691 8.564 -0.8050 0.0620 0.1621 + 2775TIP3 OH227193 0.417 5.222 1.844 0.2285 0.0706 -0.3383 + 2775TIP3 H127194 0.372 5.154 1.893 -2.3180 0.3991 -2.0051 + 2775TIP3 H227195 0.462 5.176 1.774 1.6650 -0.1604 0.6937 + 2776TIP3 OH227196 5.398 4.495 7.640 -0.1333 -0.1583 -0.9129 + 2776TIP3 H127197 5.333 4.501 7.709 -1.0303 -1.5788 -1.5894 + 2776TIP3 H227198 5.356 4.532 7.563 0.7768 1.2011 -0.7956 + 2777TIP3 OH227199 5.857 5.748 9.779 -0.2415 -0.1802 0.4312 + 2777TIP3 H127200 5.925 5.806 9.744 0.2476 -0.2405 1.2508 + 2777TIP3 H227201 5.905 5.683 9.830 -0.6972 -1.8694 -1.1790 + 2778TIP3 OH227202 0.901 3.583 8.590 -0.3461 -0.4284 0.3275 + 2778TIP3 H127203 0.906 3.577 8.685 -2.4132 -2.4698 0.4094 + 2778TIP3 H227204 0.967 3.521 8.559 0.1535 0.0492 0.4351 + 2779TIP3 OH227205 4.101 1.260 9.268 -0.3297 -1.0777 0.4677 + 2779TIP3 H127206 4.012 1.279 9.299 -1.0941 -1.0322 -1.6043 + 2779TIP3 H227207 4.105 1.300 9.181 1.7624 -1.0176 0.5559 + 2780TIP3 OH227208 2.735 4.603 8.903 0.0575 0.2501 0.4976 + 2780TIP3 H127209 2.667 4.653 8.948 1.0643 1.8833 0.2674 + 2780TIP3 H227210 2.785 4.561 8.973 -0.9129 -0.6589 0.6830 + 2781TIP3 OH227211 2.721 4.233 2.715 0.2386 0.2969 0.1991 + 2781TIP3 H127212 2.678 4.200 2.794 0.0270 2.1392 0.9021 + 2781TIP3 H227213 2.649 4.267 2.662 0.2275 -2.1065 -1.4401 + 2782TIP3 OH227214 1.592 4.501 6.558 -0.1583 0.1752 0.2263 + 2782TIP3 H127215 1.620 4.590 6.535 -0.9058 0.3681 0.0484 + 2782TIP3 H227216 1.513 4.514 6.611 -0.4081 -0.3949 -0.0047 + 2783TIP3 OH227217 5.219 0.655 9.501 0.6900 0.5855 0.1467 + 2783TIP3 H127218 5.222 0.749 9.487 1.2846 0.5848 0.2191 + 2783TIP3 H227219 5.307 0.625 9.477 0.8282 0.1896 1.0875 + 2784TIP3 OH227220 2.542 0.323 0.829 -0.1513 -0.7708 0.0540 + 2784TIP3 H127221 2.625 0.292 0.865 0.2291 -0.4940 -0.5862 + 2784TIP3 H227222 2.518 0.256 0.764 1.0889 0.6448 -1.9444 + 2785TIP3 OH227223 6.056 3.343 2.249 0.3466 0.7047 -0.1274 + 2785TIP3 H127224 5.995 3.387 2.309 -0.7019 1.2168 -1.5076 + 2785TIP3 H227225 6.141 3.381 2.269 0.0586 0.7093 1.1682 + 2786TIP3 OH227226 1.303 6.465 0.665 -0.2382 -0.5575 0.4745 + 2786TIP3 H127227 1.373 6.440 0.605 0.3580 -1.5830 1.5437 + 2786TIP3 H227228 1.347 6.515 0.733 -0.6198 -0.7745 0.8896 + 2787TIP3 OH227229 4.187 2.969 2.199 0.5171 -0.2871 -0.1027 + 2787TIP3 H127230 4.263 2.996 2.251 1.3809 0.1907 -1.5706 + 2787TIP3 H227231 4.222 2.951 2.112 -0.8428 -1.4241 -0.4505 + 2788TIP3 OH227232 3.160 4.375 0.056 -0.1099 -0.3095 0.0406 + 2788TIP3 H127233 3.161 4.356 0.149 -1.1045 -0.7493 -0.0274 + 2788TIP3 H227234 3.166 4.289 0.014 -2.7188 -0.4310 -0.2731 + 2789TIP3 OH227235 3.680 2.365 0.576 -0.6682 -0.0721 -0.1363 + 2789TIP3 H127236 3.754 2.340 0.520 0.6061 2.1306 0.4333 + 2789TIP3 H227237 3.687 2.308 0.653 0.0851 -0.2865 -0.3544 + 2790TIP3 OH227238 1.445 3.959 1.366 -0.4299 0.2272 0.0596 + 2790TIP3 H127239 1.394 3.878 1.354 -0.2985 0.1623 -0.0681 + 2790TIP3 H227240 1.501 3.941 1.441 0.5950 -0.3145 -0.8074 + 2791TIP3 OH227241 3.064 0.381 0.538 -0.1726 -0.5343 -0.4884 + 2791TIP3 H127242 3.017 0.441 0.481 -2.1104 -0.1782 1.3683 + 2791TIP3 H227243 3.131 0.435 0.580 -0.3319 -0.2497 -0.6006 + 2792TIP3 OH227244 2.130 1.954 7.852 -0.4836 -0.4988 0.1354 + 2792TIP3 H127245 2.106 1.900 7.777 1.4073 -0.6523 -0.4221 + 2792TIP3 H227246 2.221 1.931 7.870 1.1957 3.7957 -1.3726 + 2793TIP3 OH227247 3.848 5.319 9.405 -0.4809 0.0233 0.2829 + 2793TIP3 H127248 3.776 5.267 9.441 -2.8167 1.5268 -1.8758 + 2793TIP3 H227249 3.812 5.408 9.396 1.2833 0.6370 -1.7824 + 2794TIP3 OH227250 2.755 1.005 7.836 -0.0792 -0.5304 0.6377 + 2794TIP3 H127251 2.779 0.915 7.854 2.4430 -0.2160 -0.7288 + 2794TIP3 H227252 2.728 1.005 7.744 -2.0364 -0.1974 1.1630 + 2795TIP3 OH227253 5.133 2.311 1.987 -0.2480 -0.2001 -0.1290 + 2795TIP3 H127254 5.149 2.405 1.985 -1.0342 -0.0641 -0.6708 + 2795TIP3 H227255 5.037 2.303 1.987 -0.1959 -0.9870 1.1357 + 2796TIP3 OH227256 5.814 5.584 0.593 0.2180 -0.0525 -0.4898 + 2796TIP3 H127257 5.846 5.494 0.595 -1.4053 -0.6764 1.8855 + 2796TIP3 H227258 5.727 5.580 0.633 0.5231 2.7096 0.7193 + 2797TIP3 OH227259 5.359 3.622 8.069 0.4268 0.0664 0.5681 + 2797TIP3 H127260 5.305 3.557 8.116 0.7002 0.6606 1.7418 + 2797TIP3 H227261 5.296 3.686 8.037 0.1653 -0.7067 -0.5058 + 2798TIP3 OH227262 0.267 4.500 8.327 0.3736 0.0801 0.5122 + 2798TIP3 H127263 0.306 4.514 8.413 -0.3757 -1.6909 1.1834 + 2798TIP3 H227264 0.211 4.577 8.314 2.3729 1.5983 0.4587 + 2799TIP3 OH227265 0.056 2.795 8.377 0.6854 0.0326 0.3125 + 2799TIP3 H127266 -0.038 2.806 8.394 0.6539 0.1383 0.0801 + 2799TIP3 H227267 0.090 2.749 8.454 0.1678 -1.3626 -0.2571 + 2800TIP3 OH227268 2.699 6.286 7.700 0.1317 -0.4621 0.2037 + 2800TIP3 H127269 2.654 6.354 7.649 -0.1071 -0.6812 0.1202 + 2800TIP3 H227270 2.786 6.281 7.661 0.0660 -0.3813 0.0441 + 2801TIP3 OH227271 5.751 4.680 6.286 0.4827 -0.5387 -0.0215 + 2801TIP3 H127272 5.796 4.655 6.205 -1.4066 -0.8216 -1.0354 + 2801TIP3 H227273 5.746 4.598 6.337 0.8417 -0.5672 -0.0319 + 2802TIP3 OH227274 3.167 5.126 2.661 0.1619 -0.1755 -0.0809 + 2802TIP3 H127275 3.167 5.092 2.750 3.2253 -2.2421 -0.7137 + 2802TIP3 H227276 3.196 5.217 2.670 2.5259 -0.9498 0.9812 + 2803TIP3 OH227277 3.721 0.680 0.073 0.0847 -0.0705 0.7253 + 2803TIP3 H127278 3.723 0.726 -0.011 1.1109 0.1229 0.8367 + 2803TIP3 H227279 3.672 0.739 0.131 -0.8323 -0.3147 0.2135 + 2804TIP3 OH227280 3.895 2.412 2.080 0.7480 0.5871 0.5036 + 2804TIP3 H127281 3.897 2.446 1.991 -1.2109 0.2402 0.2808 + 2804TIP3 H227282 3.983 2.377 2.094 0.8449 -0.1863 -1.6341 + 2805TIP3 OH227283 4.014 5.143 2.325 0.1802 -0.0877 0.1825 + 2805TIP3 H127284 4.066 5.110 2.399 -1.1618 -1.3829 0.5874 + 2805TIP3 H227285 4.079 5.162 2.257 1.2453 -1.2674 0.8253 + 2806TIP3 OH227286 1.819 6.440 1.500 -0.3685 0.3806 -0.0428 + 2806TIP3 H127287 1.835 6.348 1.476 -0.7515 0.1651 0.5155 + 2806TIP3 H227288 1.871 6.454 1.579 -1.1561 0.3232 0.4955 + 2807TIP3 OH227289 3.463 5.417 9.767 -0.5060 -0.1402 -0.4041 + 2807TIP3 H127290 3.455 5.484 9.834 -1.8507 -0.6012 -0.0708 + 2807TIP3 H227291 3.520 5.350 9.805 0.8721 0.7941 -0.7549 + 2808TIP3 OH227292 0.395 4.107 1.990 0.1168 0.1917 0.2157 + 2808TIP3 H127293 0.456 4.039 2.019 0.0703 0.1436 0.2001 + 2808TIP3 H227294 0.356 4.073 1.910 -0.8348 -0.3197 0.8708 + 2809TIP3 OH227295 2.070 4.065 6.817 -0.4868 0.0274 -0.3372 + 2809TIP3 H127296 2.090 3.973 6.798 -0.6024 -0.2810 0.9203 + 2809TIP3 H227297 2.010 4.061 6.891 1.3009 1.1629 1.2609 + 2810TIP3 OH227298 4.165 3.236 2.053 -0.2232 -0.1482 0.5042 + 2810TIP3 H127299 4.177 3.151 2.096 -0.9620 -0.1646 0.6778 + 2810TIP3 H227300 4.207 3.299 2.112 -0.0405 -0.3357 0.5767 + 2811TIP3 OH227301 3.530 4.356 7.980 -0.5328 -0.1237 0.2253 + 2811TIP3 H127302 3.520 4.290 7.911 2.2215 0.3027 -0.6786 + 2811TIP3 H227303 3.497 4.313 8.059 -1.0738 -1.6766 -0.7989 + 2812TIP3 OH227304 0.401 4.983 8.271 -0.4419 -0.0866 -0.1960 + 2812TIP3 H127305 0.350 4.977 8.352 -1.7240 1.0284 -0.8766 + 2812TIP3 H227306 0.448 5.066 8.278 2.6025 -1.7643 1.0890 + 2813TIP3 OH227307 0.355 1.583 0.543 0.6160 0.0289 0.1487 + 2813TIP3 H127308 0.325 1.500 0.579 -0.8519 0.8056 0.8020 + 2813TIP3 H227309 0.388 1.561 0.456 3.3746 -1.7370 1.4855 + 2814TIP3 OH227310 2.113 1.048 8.962 -0.8006 0.4231 0.4256 + 2814TIP3 H127311 2.040 1.009 8.912 -0.3623 -1.1954 0.9965 + 2814TIP3 H227312 2.190 1.001 8.931 -0.3878 0.1214 1.8634 + 2815TIP3 OH227313 2.202 2.918 2.010 0.3696 -0.3310 0.3744 + 2815TIP3 H127314 2.178 2.962 2.091 -0.6910 2.0918 -1.1363 + 2815TIP3 H227315 2.291 2.949 1.991 0.8902 -1.4403 0.9208 + 2816TIP3 OH227316 4.832 6.627 8.306 -0.0445 -0.3456 -0.3729 + 2816TIP3 H127317 4.805 6.621 8.214 -0.0577 0.3411 -0.4186 + 2816TIP3 H227318 4.789 6.552 8.348 -3.1934 1.4179 -0.1609 + 2817TIP3 OH227319 4.387 3.446 8.665 0.6406 0.7432 0.2916 + 2817TIP3 H127320 4.399 3.527 8.714 1.7239 0.9095 -0.2214 + 2817TIP3 H227321 4.303 3.457 8.620 -0.3800 0.5973 2.0355 + 2818TIP3 OH227322 4.408 0.973 2.350 0.0214 -0.1556 0.2719 + 2818TIP3 H127323 4.458 0.900 2.386 -2.1268 -2.6907 -1.4756 + 2818TIP3 H227324 4.320 0.962 2.387 -0.4853 1.2877 -0.4261 + 2819TIP3 OH227325 3.279 5.991 0.874 0.0441 0.4228 0.3886 + 2819TIP3 H127326 3.316 5.978 0.786 2.2537 -1.4934 1.4862 + 2819TIP3 H227327 3.267 6.086 0.881 -0.3340 0.6133 -1.9930 + 2820TIP3 OH227328 6.525 3.856 1.352 0.1895 0.1641 0.2846 + 2820TIP3 H127329 6.560 3.776 1.392 0.9792 -0.5193 -1.6575 + 2820TIP3 H227330 6.556 3.926 1.410 1.9618 -0.7134 0.4843 + 2821TIP3 OH227331 0.011 5.357 8.309 -0.1786 -0.3600 -0.4572 + 2821TIP3 H127332 -0.064 5.301 8.328 -0.1679 -0.2511 -0.0698 + 2821TIP3 H227333 0.059 5.312 8.240 -0.5916 -0.4388 -0.6898 + 2822TIP3 OH227334 5.220 5.614 2.038 0.0001 0.3019 0.5871 + 2822TIP3 H127335 5.288 5.615 2.105 -0.9171 2.9841 1.6168 + 2822TIP3 H227336 5.235 5.694 1.988 -2.7646 1.4110 1.3573 + 2823TIP3 OH227337 1.998 3.065 0.774 0.8781 -0.5612 -0.2825 + 2823TIP3 H127338 2.005 3.152 0.813 1.5278 -1.5746 1.9926 + 2823TIP3 H227339 1.934 3.076 0.703 0.4257 1.6085 0.3889 + 2824TIP3 OH227340 4.695 4.243 7.726 0.0678 0.2655 0.2305 + 2824TIP3 H127341 4.629 4.288 7.779 1.4101 1.8954 0.6055 + 2824TIP3 H227342 4.690 4.152 7.753 -0.3051 0.7966 2.1031 + 2825TIP3 OH227343 1.266 4.509 2.075 -0.0625 -0.1758 -0.5864 + 2825TIP3 H127344 1.220 4.454 2.138 -0.8238 0.2548 -0.7602 + 2825TIP3 H227345 1.246 4.470 1.990 -0.5108 0.3034 -0.7015 + 2826TIP3 OH227346 2.281 5.103 1.859 -0.3696 0.5429 0.3364 + 2826TIP3 H127347 2.335 5.089 1.781 0.1006 -1.5285 0.9642 + 2826TIP3 H227348 2.222 5.174 1.834 -0.9592 -0.7362 -2.3080 + 2827TIP3 OH227349 5.042 2.823 2.373 -0.4480 0.4684 0.2038 + 2827TIP3 H127350 5.126 2.807 2.330 -0.1770 1.3147 0.3851 + 2827TIP3 H227351 4.979 2.771 2.323 0.5064 -2.1114 1.5277 + 2828TIP3 OH227352 2.454 1.115 9.805 0.4484 -0.1845 0.3061 + 2828TIP3 H127353 2.466 1.111 9.900 -0.2267 0.6650 0.4346 + 2828TIP3 H227354 2.475 1.205 9.782 -1.0164 0.0852 -0.1022 + 2829TIP3 OH227355 6.151 6.147 0.622 -0.6262 -0.1697 -0.2221 + 2829TIP3 H127356 6.139 6.076 0.685 -0.3647 0.4266 0.5159 + 2829TIP3 H227357 6.240 6.134 0.588 -0.6797 -0.3540 -0.2918 + 2830TIP3 OH227358 3.298 4.705 0.131 0.0842 0.0111 0.4864 + 2830TIP3 H127359 3.338 4.787 0.162 0.7969 0.4911 -1.5689 + 2830TIP3 H227360 3.358 4.637 0.162 0.4044 0.4068 0.7536 + 2831TIP3 OH227361 2.190 0.383 0.214 0.3265 0.3124 0.5538 + 2831TIP3 H127362 2.095 0.387 0.205 0.4920 0.2717 -1.8816 + 2831TIP3 H227363 2.205 0.300 0.260 -0.7843 -0.3906 -0.2785 + 2832TIP3 OH227364 4.215 5.565 8.972 0.0456 0.0349 0.2275 + 2832TIP3 H127365 4.233 5.646 8.925 -0.3824 -0.6373 -1.1373 + 2832TIP3 H227366 4.267 5.498 8.927 -0.3478 -0.6204 0.7182 + 2833TIP3 OH227367 6.157 5.829 8.371 -0.6577 0.1701 0.2844 + 2833TIP3 H127368 6.241 5.860 8.338 -0.5139 -0.1585 0.3353 + 2833TIP3 H227369 6.142 5.882 8.450 0.4279 -1.0457 1.3718 + 2834TIP3 OH227370 0.830 5.613 0.504 0.9099 -0.3078 0.5239 + 2834TIP3 H127371 0.873 5.684 0.551 0.8216 1.0546 -1.3282 + 2834TIP3 H227372 0.796 5.654 0.424 1.9471 -2.6269 -1.2631 + 2835TIP3 OH227373 6.426 6.409 9.813 -0.4261 0.4254 0.1576 + 2835TIP3 H127374 6.428 6.337 9.749 1.2109 0.1860 0.4477 + 2835TIP3 H227375 6.479 6.478 9.773 1.8541 -0.2581 1.8250 + 2836TIP3 OH227376 3.996 2.301 8.112 -0.1181 -0.1303 0.6052 + 2836TIP3 H127377 4.014 2.392 8.137 0.6077 0.2273 -1.0923 + 2836TIP3 H227378 4.003 2.252 8.194 -1.9403 1.5003 1.8551 + 2837TIP3 OH227379 0.104 3.922 2.391 0.2412 0.2621 -0.4298 + 2837TIP3 H127380 0.164 3.894 2.460 3.2247 1.5490 -2.3206 + 2837TIP3 H227381 0.063 4.001 2.426 -1.3846 -1.2440 1.3361 + 2838TIP3 OH227382 6.118 3.021 1.065 0.2195 -0.0099 -0.3144 + 2838TIP3 H127383 6.065 3.052 0.992 -2.3059 1.3722 1.9048 + 2838TIP3 H227384 6.088 2.932 1.082 1.7294 -0.8224 -1.6772 + 2839TIP3 OH227385 0.314 2.154 0.580 0.1831 0.2320 -0.2992 + 2839TIP3 H127386 0.390 2.095 0.580 0.4042 0.4681 -2.1426 + 2839TIP3 H227387 0.347 2.235 0.620 0.5616 -0.0539 -0.0201 + 2840TIP3 OH227388 0.718 1.858 2.019 -0.4182 0.1673 0.3272 + 2840TIP3 H127389 0.735 1.841 1.926 -0.0728 1.3070 0.1695 + 2840TIP3 H227390 0.780 1.928 2.042 2.1335 -2.5314 2.3840 + 2841TIP3 OH227391 0.993 0.612 0.706 0.1867 0.4122 -0.6420 + 2841TIP3 H127392 1.018 0.695 0.745 -0.7683 -0.1348 1.2640 + 2841TIP3 H227393 0.898 0.610 0.710 0.2019 -1.0361 0.0371 + 2842TIP3 OH227394 2.302 0.659 0.836 -0.5396 0.4041 0.1099 + 2842TIP3 H127395 2.241 0.660 0.763 -1.3836 0.4299 0.8060 + 2842TIP3 H227396 2.384 0.692 0.799 -0.8408 0.0332 -0.9165 + 2843TIP3 OH227397 0.650 3.411 1.251 0.1191 -0.3403 0.2251 + 2843TIP3 H127398 0.692 3.336 1.292 -1.5355 -0.4805 1.7890 + 2843TIP3 H227399 0.572 3.376 1.209 1.1603 0.0020 -2.1483 + 2844TIP3 OH227400 5.490 3.867 7.771 -0.5967 0.4536 0.0233 + 2844TIP3 H127401 5.569 3.874 7.718 -0.1203 0.4202 0.7187 + 2844TIP3 H227402 5.433 3.937 7.740 -1.1714 -0.7972 -1.9228 + 2845TIP3 OH227403 5.099 4.357 0.745 -0.6043 0.2044 0.1643 + 2845TIP3 H127404 5.107 4.417 0.671 1.1189 -0.3913 -0.1799 + 2845TIP3 H227405 5.054 4.280 0.709 2.2048 -1.0618 -0.9954 + 2846TIP3 OH227406 0.660 2.084 7.242 -0.1538 0.1167 -0.1997 + 2846TIP3 H127407 0.649 2.129 7.326 -0.1419 -3.2361 1.7885 + 2846TIP3 H227408 0.755 2.084 7.227 -0.2879 3.4385 -2.0184 + 2847TIP3 OH227409 0.497 2.433 7.672 -0.4453 -0.1291 -0.1444 + 2847TIP3 H127410 0.460 2.356 7.717 0.4694 0.3136 1.4701 + 2847TIP3 H227411 0.421 2.483 7.645 -1.0694 -0.3908 1.0223 + 2848TIP3 OH227412 1.732 0.543 9.978 -0.3533 -0.5219 0.2169 + 2848TIP3 H127413 1.721 0.480 9.907 -0.1560 0.3083 -0.5615 + 2848TIP3 H227414 1.644 0.580 9.991 0.1623 1.5756 -1.7441 + 2849TIP3 OH227415 0.879 4.631 1.790 0.4067 -0.0081 -0.0739 + 2849TIP3 H127416 0.847 4.721 1.793 -3.0566 -1.1109 -0.0264 + 2849TIP3 H227417 0.917 4.616 1.877 -1.3993 0.6721 0.8786 + 2850TIP3 OH227418 2.325 0.860 9.888 0.5272 0.2599 -0.6144 + 2850TIP3 H127419 2.397 0.908 9.846 1.9599 1.3871 2.7284 + 2850TIP3 H227420 2.246 0.904 9.857 1.4606 1.1469 -1.8657 + 2851TIP3 OH227421 5.431 4.922 2.222 -0.1838 -0.4993 -0.0989 + 2851TIP3 H127422 5.454 4.981 2.294 1.4514 0.0406 -1.0149 + 2851TIP3 H227423 5.450 4.834 2.256 -0.7662 -0.3624 0.6026 + 2852TIP3 OH227424 6.306 0.624 1.038 -0.1481 -0.1350 -0.4582 + 2852TIP3 H127425 6.348 0.706 1.011 0.3612 -0.4463 -0.6159 + 2852TIP3 H227426 6.320 0.621 1.133 3.6523 -2.0921 -0.8947 + 2853TIP3 OH227427 1.289 2.074 0.327 -0.0439 -0.2487 0.2603 + 2853TIP3 H127428 1.316 2.013 0.258 -0.3634 1.7866 -1.8339 + 2853TIP3 H227429 1.322 2.159 0.297 -2.1295 1.0840 1.4746 + 2854TIP3 OH227430 3.649 5.570 1.804 -0.3189 -0.9020 -0.4304 + 2854TIP3 H127431 3.613 5.652 1.840 -1.2793 -1.1609 -0.7642 + 2854TIP3 H227432 3.622 5.503 1.866 -1.0479 -1.1996 -1.0514 + 2855TIP3 OH227433 0.565 4.597 0.044 -0.3564 -0.2852 0.4442 + 2855TIP3 H127434 0.506 4.536 -0.000 0.7425 -0.7187 -0.4835 + 2855TIP3 H227435 0.627 4.624 -0.024 0.6879 -0.0720 1.4459 + 2856TIP3 OH227436 3.567 0.468 6.854 -0.4690 -0.5983 -0.9043 + 2856TIP3 H127437 3.581 0.497 6.764 -0.9155 3.3078 0.1301 + 2856TIP3 H227438 3.478 0.495 6.875 0.2874 0.3985 1.3006 + 2857TIP3 OH227439 3.694 1.232 3.034 0.2148 0.7335 0.6621 + 2857TIP3 H127440 3.774 1.246 2.984 1.0901 -0.1285 1.7417 + 2857TIP3 H227441 3.725 1.217 3.124 -1.1072 -0.2266 0.9949 + 2858TIP3 OH227442 5.408 1.856 3.192 -0.1709 0.1256 0.2930 + 2858TIP3 H127443 5.449 1.852 3.106 -2.7240 0.2208 -1.0175 + 2858TIP3 H227444 5.400 1.950 3.210 -1.4512 0.1565 -0.3378 + 2859TIP3 OH227445 0.268 0.657 1.525 0.2373 0.4840 0.3024 + 2859TIP3 H127446 0.318 0.695 1.597 0.2328 0.3738 0.3631 + 2859TIP3 H227447 0.285 0.563 1.530 -0.1622 0.4147 0.4718 + 2860TIP3 OH227448 5.570 6.426 2.465 -0.3193 -0.8106 0.3819 + 2860TIP3 H127449 5.650 6.446 2.416 -0.6947 0.8058 0.3624 + 2860TIP3 H227450 5.600 6.399 2.551 0.2805 -1.6694 -0.0814 + 2861TIP3 OH227451 0.967 3.739 1.381 0.2202 0.0357 -0.4718 + 2861TIP3 H127452 0.961 3.680 1.306 -1.0720 0.5062 -0.7647 + 2861TIP3 H227453 0.886 3.725 1.430 0.8819 0.0104 0.6460 + 2862TIP3 OH227454 3.364 3.333 2.840 0.0728 -0.4503 -0.0169 + 2862TIP3 H127455 3.370 3.407 2.780 1.5656 0.0410 0.6778 + 2862TIP3 H227456 3.401 3.260 2.791 1.2534 -0.0585 0.2500 + 2863TIP3 OH227457 3.236 0.117 9.174 0.0563 0.1311 -0.8720 + 2863TIP3 H127458 3.322 0.134 9.135 -0.7902 0.3262 -2.7277 + 2863TIP3 H227459 3.225 0.022 9.167 0.3543 0.0211 -0.0492 + 2864TIP3 OH227460 2.970 4.373 2.765 0.2223 -0.0874 0.0635 + 2864TIP3 H127461 2.885 4.337 2.741 0.2941 0.3421 -0.8820 + 2864TIP3 H227462 2.959 4.468 2.756 0.9495 -0.0590 -0.5903 + 2865TIP3 OH227463 2.225 3.446 3.341 -0.4636 -0.1066 0.0501 + 2865TIP3 H127464 2.182 3.378 3.289 -1.2674 -0.9453 1.7236 + 2865TIP3 H227465 2.153 3.491 3.386 0.2740 -0.5811 1.7741 + 2866TIP3 OH227466 2.278 3.844 0.693 -0.0451 0.4514 0.1437 + 2866TIP3 H127467 2.364 3.818 0.726 0.1353 -0.8693 -1.3113 + 2866TIP3 H227468 2.219 3.775 0.723 -0.2672 0.4057 -0.3904 + 2867TIP3 OH227469 1.939 0.470 6.794 -0.3067 -0.0954 -0.3508 + 2867TIP3 H127470 2.018 0.435 6.835 -0.0032 -0.0706 -0.9039 + 2867TIP3 H227471 1.939 0.563 6.818 -0.8593 -0.3504 0.7189 + 2868TIP3 OH227472 4.291 4.256 7.342 -0.1468 -0.0347 -0.1830 + 2868TIP3 H127473 4.203 4.293 7.342 -1.0344 -1.9204 -1.7704 + 2868TIP3 H227474 4.312 4.247 7.249 2.0151 0.9344 0.1578 + 2869TIP3 OH227475 1.309 1.516 8.694 -0.3401 -0.7962 -0.0895 + 2869TIP3 H127476 1.349 1.441 8.738 -0.1031 0.0431 1.1607 + 2869TIP3 H227477 1.367 1.590 8.715 -0.2936 -0.3332 -1.7025 + 2870TIP3 OH227478 3.999 5.147 1.442 -0.5120 0.1671 -0.0539 + 2870TIP3 H127479 4.076 5.140 1.386 -0.4662 -2.9966 0.2586 + 2870TIP3 H227480 3.936 5.195 1.388 0.9967 1.1547 -1.0335 + 2871TIP3 OH227481 3.572 1.514 2.459 0.3171 -0.4141 0.2012 + 2871TIP3 H127482 3.552 1.518 2.552 -0.7828 -1.9252 0.0859 + 2871TIP3 H227483 3.491 1.479 2.419 1.5647 -2.1855 -0.9644 + 2872TIP3 OH227484 3.050 3.062 2.137 0.4092 0.1539 -0.4794 + 2872TIP3 H127485 3.015 3.044 2.050 -0.2021 0.0587 -0.2215 + 2872TIP3 H227486 3.020 2.988 2.190 2.8298 -1.0846 -0.7179 + 2873TIP3 OH227487 6.256 5.948 8.016 -0.9311 -0.1867 -0.0587 + 2873TIP3 H127488 6.168 5.964 8.049 -0.5001 3.7269 -0.3129 + 2873TIP3 H227489 6.260 5.998 7.934 1.8288 0.8165 0.5649 + 2874TIP3 OH227490 5.623 5.766 6.836 1.0403 0.2743 -0.1742 + 2874TIP3 H127491 5.582 5.684 6.808 0.2991 0.7257 -0.4318 + 2874TIP3 H227492 5.584 5.833 6.780 1.1626 0.8935 0.4668 + 2875TIP3 OH227493 4.209 3.198 2.529 -0.5341 0.1418 0.4250 + 2875TIP3 H127494 4.178 3.221 2.617 0.9749 -0.6585 1.1911 + 2875TIP3 H227495 4.215 3.103 2.530 0.7806 0.2035 -0.0945 + 2876TIP3 OH227496 1.525 4.883 9.309 0.2738 -0.4155 0.3648 + 2876TIP3 H127497 1.616 4.911 9.319 0.6996 -1.7859 0.5193 + 2876TIP3 H227498 1.481 4.915 9.388 1.0528 -1.3327 1.1899 + 2877TIP3 OH227499 5.433 6.222 2.103 0.2591 -0.1518 -0.5235 + 2877TIP3 H127500 5.432 6.284 2.030 2.5264 -1.1180 -1.4824 + 2877TIP3 H227501 5.471 6.142 2.066 1.4450 -0.7004 1.6946 + 2878TIP3 OH227502 2.811 6.401 8.501 0.3281 0.0434 0.0003 + 2878TIP3 H127503 2.749 6.373 8.433 1.8739 0.2290 -1.5626 + 2878TIP3 H227504 2.757 6.446 8.566 -1.3511 -1.0287 -0.5746 + 2879TIP3 OH227505 4.622 5.763 0.262 -0.1590 -0.7256 0.2715 + 2879TIP3 H127506 4.537 5.768 0.219 -0.9794 -1.5915 1.7260 + 2879TIP3 H227507 4.624 5.836 0.323 0.0206 -0.8795 0.4545 + 2880TIP3 OH227508 3.760 2.608 9.279 0.0455 -0.1144 -0.2828 + 2880TIP3 H127509 3.704 2.593 9.203 -1.4681 -1.4789 0.9934 + 2880TIP3 H227510 3.846 2.578 9.252 -0.5404 -0.9199 -1.3508 + 2881TIP3 OH227511 5.814 6.576 8.660 0.3554 0.2162 0.3727 + 2881TIP3 H127512 5.826 6.582 8.755 -1.2940 -0.5492 0.6691 + 2881TIP3 H227513 5.851 6.491 8.637 2.1446 1.0453 0.0489 + 2882TIP3 OH227514 6.690 1.158 1.761 0.0959 0.4287 -0.0476 + 2882TIP3 H127515 6.708 1.071 1.726 -1.1763 0.6362 -1.3151 + 2882TIP3 H227516 6.646 1.204 1.690 -0.6941 1.5888 1.1404 + 2883TIP3 OH227517 2.514 0.796 8.578 -0.0492 0.0143 -0.2547 + 2883TIP3 H127518 2.551 0.859 8.640 -0.6832 -0.2735 0.4304 + 2883TIP3 H227519 2.463 0.851 8.517 -0.0589 0.2297 -0.0570 + 2884TIP3 OH227520 4.570 0.112 9.605 -0.0220 0.0709 0.2116 + 2884TIP3 H127521 4.602 0.175 9.541 1.0170 -0.8364 -0.2074 + 2884TIP3 H227522 4.520 0.048 9.553 0.2245 -0.2818 0.4017 + 2885TIP3 OH227523 0.320 4.996 1.363 0.0504 0.2843 -0.1806 + 2885TIP3 H127524 0.248 4.987 1.426 0.6889 -0.2744 0.4804 + 2885TIP3 H227525 0.377 5.062 1.402 0.6074 -0.2880 -0.0125 + 2886TIP3 OH227526 3.371 5.788 1.003 -0.0146 0.2130 -0.3726 + 2886TIP3 H127527 3.315 5.857 0.967 -0.0902 -0.7998 -2.3496 + 2886TIP3 H227528 3.310 5.717 1.024 0.4111 -0.6554 -1.9398 + 2887TIP3 OH227529 4.976 0.454 2.007 0.4983 0.0906 0.1285 + 2887TIP3 H127530 5.034 0.469 2.082 -0.9262 -0.5541 1.4242 + 2887TIP3 H227531 4.937 0.539 1.989 -1.3308 -0.2502 2.0701 + 2888TIP3 OH227532 3.567 2.867 0.847 -0.1669 0.4534 0.1240 + 2888TIP3 H127533 3.649 2.910 0.872 -0.0867 -0.6069 1.8340 + 2888TIP3 H227534 3.499 2.931 0.870 -0.0736 -0.3239 3.0045 + 2889TIP3 OH227535 3.013 1.545 6.919 -0.1426 0.1262 -0.4859 + 2889TIP3 H127536 3.109 1.545 6.910 -0.2026 -0.5009 -1.1816 + 2889TIP3 H227537 2.980 1.552 6.829 -0.7576 0.7925 -0.2190 + 2890TIP3 OH227538 1.319 2.096 9.960 -0.0368 0.0565 0.9470 + 2890TIP3 H127539 1.294 2.182 9.994 -1.0691 -0.0431 0.4660 + 2890TIP3 H227540 1.413 2.104 9.941 -0.3200 1.4029 -0.0464 + 2891TIP3 OH227541 3.683 0.378 0.649 -0.2187 -0.1349 0.2830 + 2891TIP3 H127542 3.729 0.450 0.692 -0.0762 -0.2308 0.2897 + 2891TIP3 H227543 3.657 0.414 0.564 -0.6935 0.1269 0.5317 + 2892TIP3 OH227544 1.358 2.925 2.415 0.5374 0.1767 -0.7031 + 2892TIP3 H127545 1.421 2.902 2.483 1.6622 1.1898 -1.3774 + 2892TIP3 H227546 1.310 2.999 2.450 1.1500 0.7294 -1.0207 + 2893TIP3 OH227547 1.181 6.003 8.353 0.5342 -0.3536 0.5099 + 2893TIP3 H127548 1.265 5.979 8.393 -1.3498 -2.5767 3.5746 + 2893TIP3 H227549 1.126 5.926 8.365 -1.7952 0.7182 -2.1265 + 2894TIP3 OH227550 5.445 5.475 7.147 -0.2125 0.5753 -0.2525 + 2894TIP3 H127551 5.401 5.436 7.222 1.6622 0.0181 0.6077 + 2894TIP3 H227552 5.411 5.427 7.071 -0.5558 -0.3100 0.4517 + 2895TIP3 OH227553 5.800 6.510 6.802 0.2351 0.6898 -0.0943 + 2895TIP3 H127554 5.879 6.457 6.811 -0.0817 0.2202 -0.0471 + 2895TIP3 H227555 5.732 6.459 6.845 -0.4511 0.3130 -1.5663 + 2896TIP3 OH227556 1.938 5.654 0.162 -0.0572 0.4328 -0.3405 + 2896TIP3 H127557 1.943 5.736 0.211 0.0852 -1.3010 2.8356 + 2896TIP3 H227558 1.846 5.628 0.166 0.4426 -1.3001 2.0385 + 2897TIP3 OH227559 1.717 3.909 0.487 -0.1890 -0.1855 -0.2387 + 2897TIP3 H127560 1.790 3.959 0.451 2.0397 -2.1383 1.2120 + 2897TIP3 H227561 1.639 3.949 0.449 1.5699 2.3829 -1.4498 + 2898TIP3 OH227562 1.991 2.828 7.631 0.0736 -0.0266 -0.0645 + 2898TIP3 H127563 2.006 2.776 7.552 -0.9768 -0.0010 -0.2951 + 2898TIP3 H227564 1.921 2.888 7.607 -0.2167 0.0230 0.8776 + 2899TIP3 OH227565 3.527 6.635 6.936 0.9099 0.2636 0.2581 + 2899TIP3 H127566 3.540 6.728 6.950 -0.4492 1.1334 -3.1513 + 2899TIP3 H227567 3.529 6.624 6.840 -1.3812 -2.7597 0.3696 + 2900TIP3 OH227568 4.268 3.249 1.707 0.1337 0.4122 0.8768 + 2900TIP3 H127569 4.230 3.194 1.639 -2.3465 0.2425 2.2664 + 2900TIP3 H227570 4.239 3.338 1.686 1.0052 0.6644 0.6794 + 2901TIP3 OH227571 6.051 3.435 1.442 -0.1655 -0.2798 0.7374 + 2901TIP3 H127572 6.126 3.457 1.496 0.6819 0.3747 -0.6562 + 2901TIP3 H227573 6.083 3.369 1.381 -0.2803 1.0959 -0.8593 + 2902TIP3 OH227574 2.807 1.091 0.796 -0.5363 -0.4724 -0.1041 + 2902TIP3 H127575 2.719 1.063 0.822 -1.0716 0.7330 -0.5171 + 2902TIP3 H227576 2.822 1.172 0.844 0.6687 -1.0335 0.5129 + 2903TIP3 OH227577 1.531 0.965 6.760 0.6415 0.1919 0.2117 + 2903TIP3 H127578 1.501 1.055 6.777 0.1466 0.2094 -0.6759 + 2903TIP3 H227579 1.487 0.912 6.826 -3.2856 -0.1244 -2.2860 + 2904TIP3 OH227580 6.436 3.060 9.472 -0.1613 -0.2675 0.3174 + 2904TIP3 H127581 6.429 3.009 9.553 0.0291 -0.2461 0.3475 + 2904TIP3 H227582 6.515 3.113 9.484 -1.2831 1.3280 1.0309 + 2905TIP3 OH227583 2.121 4.863 9.579 -0.0932 0.0682 0.1316 + 2905TIP3 H127584 2.177 4.787 9.562 0.2101 0.1470 0.7265 + 2905TIP3 H227585 2.181 4.937 9.584 -0.5584 0.6467 -2.1177 + 2906TIP3 OH227586 2.668 1.671 0.047 -0.4996 0.1246 0.4024 + 2906TIP3 H127587 2.715 1.677 0.130 -0.6576 1.3818 0.4180 + 2906TIP3 H227588 2.586 1.627 0.069 -0.6906 0.7598 0.9834 + 2907TIP3 OH227589 0.071 2.926 2.679 -0.1059 -0.6340 0.2486 + 2907TIP3 H127590 0.075 2.906 2.772 -1.3169 -0.0056 0.4545 + 2907TIP3 H227591 0.158 2.960 2.658 0.2170 -0.9009 1.1119 + 2908TIP3 OH227592 6.603 2.270 1.629 0.3818 -0.1444 -0.0519 + 2908TIP3 H127593 6.545 2.339 1.596 1.1601 -0.2552 -1.7602 + 2908TIP3 H227594 6.595 2.200 1.564 -0.0564 -1.5097 1.4160 + 2909TIP3 OH227595 0.166 2.820 9.188 -0.3573 0.2770 0.0144 + 2909TIP3 H127596 0.134 2.774 9.111 1.7850 0.6991 -1.2013 + 2909TIP3 H227597 0.088 2.858 9.228 -1.4833 0.3937 -2.1760 + 2910TIP3 OH227598 2.891 3.234 8.759 0.3767 -0.1892 -0.6584 + 2910TIP3 H127599 2.931 3.198 8.680 0.3242 -0.3559 -0.6101 + 2910TIP3 H227600 2.815 3.284 8.728 -0.1243 -0.9356 -0.6542 + 2911TIP3 OH227601 3.797 5.355 2.320 0.0951 -0.1690 0.2666 + 2911TIP3 H127602 3.835 5.273 2.350 2.6454 0.7765 -0.0870 + 2911TIP3 H227603 3.813 5.417 2.391 -0.2461 0.4089 -0.1476 + 2912TIP3 OH227604 3.289 6.527 6.237 0.1476 -0.0456 0.4828 + 2912TIP3 H127605 3.364 6.535 6.178 1.6268 0.0399 2.2874 + 2912TIP3 H227606 3.286 6.611 6.283 -1.0748 -0.0512 0.4445 + 2913TIP3 OH227607 1.338 3.264 7.520 0.2525 -0.0048 0.7501 + 2913TIP3 H127608 1.355 3.190 7.462 0.4591 -0.5575 1.4881 + 2913TIP3 H227609 1.243 3.270 7.524 0.2292 0.7637 -0.5214 + 2914TIP3 OH227610 5.935 1.726 9.380 -0.2691 0.2602 0.8606 + 2914TIP3 H127611 5.885 1.776 9.444 2.7266 1.1344 2.7356 + 2914TIP3 H227612 5.944 1.639 9.419 0.4251 0.3808 0.9766 + 2915TIP3 OH227613 5.175 3.933 8.632 -0.5412 0.9304 -0.0807 + 2915TIP3 H127614 5.238 3.963 8.566 -1.3781 1.5213 -0.6473 + 2915TIP3 H227615 5.106 3.891 8.581 -0.0483 -0.8145 0.6194 + 2916TIP3 OH227616 0.922 6.304 8.533 0.2949 0.4585 -0.2521 + 2916TIP3 H127617 0.946 6.241 8.465 2.4807 1.6484 -0.6971 + 2916TIP3 H227618 0.998 6.362 8.540 -1.3517 2.7005 0.5386 + 2917TIP3 OH227619 3.232 6.633 0.883 0.4897 -0.3314 0.2581 + 2917TIP3 H127620 3.146 6.603 0.911 1.3696 -1.9276 1.4458 + 2917TIP3 H227621 3.216 6.683 0.804 -1.7703 1.3512 1.6601 + 2918TIP3 OH227622 3.877 4.621 0.908 0.7831 -0.1614 -0.2346 + 2918TIP3 H127623 3.830 4.575 0.978 -1.3633 0.5725 -1.1041 + 2918TIP3 H227624 3.905 4.703 0.948 0.5720 -0.2350 0.0659 + 2919TIP3 OH227625 4.771 2.458 7.474 -0.0126 0.2853 0.8122 + 2919TIP3 H127626 4.788 2.519 7.403 -1.4614 -0.7166 -0.4598 + 2919TIP3 H227627 4.699 2.497 7.523 1.0332 1.0125 1.8354 + 2920TIP3 OH227628 4.725 0.458 1.832 -0.3989 -0.1212 0.1886 + 2920TIP3 H127629 4.758 0.390 1.891 0.3928 0.1309 0.0514 + 2920TIP3 H227630 4.724 0.416 1.746 1.1883 0.3491 -0.1028 + 2921TIP3 OH227631 1.037 1.808 0.554 -0.3514 -0.2761 0.1357 + 2921TIP3 H127632 1.042 1.796 0.459 0.4882 0.7138 0.0302 + 2921TIP3 H227633 1.070 1.897 0.568 -1.8319 0.1314 1.2345 + 2922TIP3 OH227634 0.334 1.288 9.094 0.0596 -0.2539 -0.0592 + 2922TIP3 H127635 0.322 1.313 9.003 -0.6968 0.1142 0.1395 + 2922TIP3 H227636 0.362 1.196 9.090 -1.6836 -0.7963 -0.5970 + 2923TIP3 OH227637 6.035 1.408 9.451 -0.0390 -0.2990 -0.3589 + 2923TIP3 H127638 6.028 1.367 9.364 1.7387 0.2352 -0.7983 + 2923TIP3 H227639 6.107 1.470 9.442 0.0479 -0.0894 1.4719 + 2924TIP3 OH227640 1.303 3.249 3.009 0.7156 0.2030 0.2199 + 2924TIP3 H127641 1.350 3.324 2.972 0.4143 0.0056 -0.5850 + 2924TIP3 H227642 1.320 3.254 3.103 1.9234 0.4252 0.0045 + 2925TIP3 OH227643 4.855 5.388 10.004 -0.0671 -0.0071 0.1755 + 2925TIP3 H127644 4.760 5.391 9.997 -0.0628 1.3447 0.4145 + 2925TIP3 H227645 4.886 5.382 9.913 -0.3793 -1.5572 0.1470 + 2926TIP3 OH227646 1.681 2.695 9.274 -0.8318 0.0731 -0.0706 + 2926TIP3 H127647 1.759 2.645 9.297 0.5982 1.2214 -2.0712 + 2926TIP3 H227648 1.664 2.672 9.183 -1.7803 1.1211 -0.1792 + 2927TIP3 OH227649 0.325 4.420 1.539 -0.0625 -0.4665 0.9192 + 2927TIP3 H127650 0.287 4.495 1.494 0.3218 -1.1640 -0.6264 + 2927TIP3 H227651 0.418 4.424 1.517 0.0952 -0.9488 1.4904 + 2928TIP3 OH227652 3.785 5.168 6.970 0.5825 -0.2683 -0.2446 + 2928TIP3 H127653 3.766 5.261 6.960 -0.1926 -0.2837 0.8505 + 2928TIP3 H227654 3.721 5.138 7.034 -0.1693 -1.9033 -1.6998 + 2929TIP3 OH227655 1.335 5.550 7.150 0.1120 -0.1912 0.0674 + 2929TIP3 H127656 1.358 5.558 7.058 1.0798 -1.4670 0.1678 + 2929TIP3 H227657 1.277 5.474 7.154 0.3339 -0.3427 0.5334 + 2930TIP3 OH227658 0.905 5.114 8.576 -0.1920 -0.5075 0.0732 + 2930TIP3 H127659 0.995 5.084 8.593 0.4953 0.8469 -0.9670 + 2930TIP3 H227660 0.878 5.154 8.659 0.3292 -0.5218 0.2572 + 2931TIP3 OH227661 0.750 6.082 2.330 -0.0009 0.4909 0.5282 + 2931TIP3 H127662 0.779 5.992 2.340 -1.5382 0.0044 0.8928 + 2931TIP3 H227663 0.765 6.121 2.416 -1.2401 -0.0257 1.0005 + 2932TIP3 OH227664 0.749 0.080 7.635 0.4389 -0.2449 0.3725 + 2932TIP3 H127665 0.692 0.062 7.710 1.1160 -2.1512 0.4811 + 2932TIP3 H227666 0.791 0.164 7.657 -0.8996 0.2519 1.1470 + 2933TIP3 OH227667 1.181 2.680 7.571 -0.3013 0.8597 0.2916 + 2933TIP3 H127668 1.206 2.666 7.662 0.3963 -0.5337 -0.0856 + 2933TIP3 H227669 1.256 2.723 7.531 0.1007 -0.0819 -0.0032 + 2934TIP3 OH227670 2.873 5.351 8.214 -0.3837 -0.1006 -0.1047 + 2934TIP3 H127671 2.952 5.299 8.198 -0.4513 -0.2829 0.1444 + 2934TIP3 H227672 2.822 5.342 8.133 0.3804 0.9901 -0.7354 + 2935TIP3 OH227673 2.538 0.933 9.391 0.4748 -0.4612 0.7214 + 2935TIP3 H127674 2.570 0.864 9.333 0.0998 -1.7071 1.9504 + 2935TIP3 H227675 2.464 0.893 9.437 -0.9121 1.3485 0.1729 + 2936TIP3 OH227676 3.973 3.782 6.625 0.5043 0.0271 -0.1351 + 2936TIP3 H127677 3.894 3.729 6.618 0.6969 -0.1222 -1.3579 + 2936TIP3 H227678 4.022 3.763 6.545 1.3577 0.7998 0.1863 + 2937TIP3 OH227679 2.652 2.056 0.797 -0.8307 0.1175 -0.3910 + 2937TIP3 H127680 2.561 2.078 0.777 -1.1670 -1.5520 -0.8566 + 2937TIP3 H227681 2.648 1.969 0.836 0.5303 0.2205 0.0502 + 2938TIP3 OH227682 0.525 1.829 7.557 0.4145 0.3383 -0.1328 + 2938TIP3 H127683 0.470 1.871 7.491 0.2950 3.8297 1.9469 + 2938TIP3 H227684 0.604 1.882 7.561 1.2126 -0.8627 1.2874 + 2939TIP3 OH227685 2.172 6.492 0.252 0.1269 0.4970 0.1119 + 2939TIP3 H127686 2.091 6.465 0.209 0.4280 -0.8454 0.3342 + 2939TIP3 H227687 2.155 6.581 0.283 -1.4552 0.0135 0.6957 + 2940TIP3 OH227688 2.428 6.688 7.402 -0.4261 0.1304 0.1595 + 2940TIP3 H127689 2.514 6.653 7.382 0.1882 2.0768 -0.8735 + 2940TIP3 H227690 2.375 6.669 7.324 -0.5803 0.0258 0.2879 + 2941TIP3 OH227691 1.115 1.086 8.835 -0.3342 -0.0682 -0.6457 + 2941TIP3 H127692 1.166 1.144 8.779 -0.3348 -0.2657 -0.8538 + 2941TIP3 H227693 1.123 1.000 8.794 -0.3017 -0.2224 -0.3187 + 2942TIP3 OH227694 0.403 3.068 1.094 -0.0961 -0.8113 0.6108 + 2942TIP3 H127695 0.356 3.142 1.132 -0.2595 -0.0948 -0.9086 + 2942TIP3 H227696 0.367 2.991 1.138 -1.1724 -0.1155 0.9835 + 2943TIP3 OH227697 4.907 5.951 8.986 -0.1303 -0.5402 -0.1134 + 2943TIP3 H127698 4.874 6.029 8.941 -0.7034 -1.6097 -1.6391 + 2943TIP3 H227699 4.834 5.924 9.043 -0.3641 -0.5821 -0.4255 + 2944TIP3 OH227700 6.490 4.849 7.964 0.3589 0.1263 0.4057 + 2944TIP3 H127701 6.448 4.769 7.996 1.8430 -0.6354 0.5643 + 2944TIP3 H227702 6.423 4.894 7.913 -0.4931 -1.2380 0.2938 + 2945TIP3 OH227703 3.294 4.126 8.738 -0.1130 -0.9544 0.0236 + 2945TIP3 H127704 3.257 4.096 8.655 -0.9029 -0.6861 0.2692 + 2945TIP3 H227705 3.218 4.138 8.795 0.4918 -2.5426 1.2718 + 2946TIP3 OH227706 4.780 0.676 0.790 0.0162 0.2985 0.0591 + 2946TIP3 H127707 4.764 0.678 0.885 1.0476 -0.5885 0.2760 + 2946TIP3 H227708 4.791 0.583 0.770 1.8925 0.6181 -0.5555 + 2947TIP3 OH227709 2.367 5.290 7.966 -0.3549 -0.0761 -0.6360 + 2947TIP3 H127710 2.407 5.307 7.881 -0.5292 -1.8217 -1.1150 + 2947TIP3 H227711 2.353 5.195 7.967 -1.9560 0.1298 0.6327 + 2948TIP3 OH227712 3.101 4.415 9.359 0.1909 0.0296 0.2271 + 2948TIP3 H127713 3.054 4.467 9.424 -1.5611 -0.0025 -0.9430 + 2948TIP3 H227714 3.162 4.477 9.318 -0.7587 0.8009 -0.0675 + 2949TIP3 OH227715 4.303 3.099 0.322 -0.1187 -0.5329 -0.2953 + 2949TIP3 H127716 4.210 3.118 0.335 0.0788 -0.7095 1.6403 + 2949TIP3 H227717 4.315 3.105 0.227 -2.7950 -3.7648 -1.0099 + 2950TIP3 OH227718 0.303 2.266 2.745 0.0503 0.2494 -0.1259 + 2950TIP3 H127719 0.299 2.202 2.816 0.8039 0.1472 -0.1785 + 2950TIP3 H227720 0.249 2.339 2.777 0.3749 0.2004 0.5519 + 2951TIP3 OH227721 0.867 0.624 7.594 -0.0308 -1.1383 -0.2158 + 2951TIP3 H127722 0.772 0.622 7.583 0.0488 -0.5593 -1.2074 + 2951TIP3 H227723 0.901 0.602 7.508 0.7004 1.3205 -0.6492 + 2952TIP3 OH227724 5.243 6.522 1.017 0.6997 0.5879 -0.8993 + 2952TIP3 H127725 5.264 6.521 1.110 0.0238 0.5651 -0.7352 + 2952TIP3 H227726 5.297 6.591 0.980 1.0279 0.5450 -0.5021 + 2953TIP3 OH227727 4.031 1.290 0.989 0.1600 -0.8149 0.1032 + 2953TIP3 H127728 4.024 1.384 0.975 -0.2382 -0.8620 -0.0492 + 2953TIP3 H227729 3.969 1.272 1.060 -0.0141 -1.0059 -0.0935 + 2954TIP3 OH227730 2.387 5.980 2.883 -0.2339 0.0686 0.1192 + 2954TIP3 H127731 2.460 6.013 2.935 -0.4189 1.6941 -0.5756 + 2954TIP3 H227732 2.323 5.950 2.948 1.0054 -1.3268 0.7341 + 2955TIP3 OH227733 4.788 5.244 3.292 0.1074 0.6620 -1.3576 + 2955TIP3 H127734 4.749 5.327 3.318 0.7144 0.5634 -0.0040 + 2955TIP3 H227735 4.879 5.250 3.323 -0.2878 -1.1594 0.4017 + 2956TIP3 OH227736 3.579 3.737 6.825 0.0993 0.0471 0.3057 + 2956TIP3 H127737 3.517 3.685 6.774 2.0473 -1.8480 -0.2895 + 2956TIP3 H227738 3.604 3.808 6.767 0.5227 -0.7622 -0.5417 + 2957TIP3 OH227739 1.822 4.175 6.671 -0.2153 -0.1104 0.0267 + 2957TIP3 H127740 1.778 4.095 6.699 -1.0193 0.5742 0.7848 + 2957TIP3 H227741 1.773 4.204 6.594 0.8883 -1.0260 -1.0642 + 2958TIP3 OH227742 2.619 3.988 1.348 -0.2843 -0.3268 0.6137 + 2958TIP3 H127743 2.619 3.897 1.319 1.3227 -0.6281 1.4476 + 2958TIP3 H227744 2.605 3.984 1.442 1.1991 0.1513 0.8911 + 2959TIP3 OH227745 6.108 0.855 1.563 0.1282 -0.3917 -0.3253 + 2959TIP3 H127746 6.022 0.894 1.581 0.4342 -0.5223 1.6175 + 2959TIP3 H227747 6.161 0.876 1.640 1.7629 -0.5821 -1.3474 + 2960TIP3 OH227748 6.514 2.344 9.096 0.4193 -0.8056 -0.2294 + 2960TIP3 H127749 6.524 2.289 9.018 0.6200 0.6333 -1.2618 + 2960TIP3 H227750 6.527 2.284 9.169 -0.9970 -2.4616 -1.2512 + 2961TIP3 OH227751 1.448 3.360 2.496 -0.0394 0.2641 -0.1619 + 2961TIP3 H127752 1.540 3.386 2.497 -0.3140 1.2455 -0.2772 + 2961TIP3 H227753 1.445 3.283 2.553 0.5865 1.1541 1.1281 + 2962TIP3 OH227754 2.068 3.142 1.647 -0.2432 0.2332 -0.5230 + 2962TIP3 H127755 2.091 3.228 1.680 1.3165 -0.4725 0.3282 + 2962TIP3 H227756 2.152 3.098 1.634 -1.0104 -1.2936 -0.5487 + 2963TIP3 OH227757 5.416 3.219 7.885 -0.3274 -0.1914 0.2585 + 2963TIP3 H127758 5.507 3.188 7.882 -0.6296 -1.0899 0.2058 + 2963TIP3 H227759 5.417 3.301 7.836 0.3922 -0.3572 -0.0162 + 2964TIP3 OH227760 1.611 0.821 7.126 -0.3309 0.4574 -0.1076 + 2964TIP3 H127761 1.623 0.908 7.089 -1.7177 0.8270 0.2488 + 2964TIP3 H227762 1.561 0.773 7.060 2.2016 -0.8063 -1.2486 + 2965TIP3 OH227763 2.511 0.431 6.729 -0.7095 0.7275 0.2156 + 2965TIP3 H127764 2.572 0.420 6.802 -0.0625 -0.1405 -0.4384 + 2965TIP3 H227765 2.532 0.518 6.694 0.6231 0.1817 -0.4027 + 2966TIP3 OH227766 5.581 1.169 8.720 -0.2408 -0.1820 0.6073 + 2966TIP3 H127767 5.660 1.167 8.665 0.0602 -1.8007 1.0473 + 2966TIP3 H227768 5.512 1.134 8.664 -0.0125 -1.4825 1.1158 + 2967TIP3 OH227769 3.738 5.720 8.761 0.0033 -0.3182 -0.2728 + 2967TIP3 H127770 3.829 5.694 8.774 0.2203 0.6436 0.1834 + 2967TIP3 H227771 3.687 5.647 8.795 0.5862 0.4070 2.3834 + 2968TIP3 OH227772 2.768 1.354 0.094 0.0282 -0.4352 0.2984 + 2968TIP3 H127773 2.682 1.396 0.093 -0.2109 -0.9087 -0.4076 + 2968TIP3 H227774 2.751 1.266 0.126 -0.2253 -1.4021 -2.2209 + 2969TIP3 OH227775 1.741 5.080 0.558 -0.5293 -0.1739 -0.4087 + 2969TIP3 H127776 1.833 5.085 0.532 -0.8417 -0.0082 -1.5248 + 2969TIP3 H227777 1.720 5.170 0.586 -0.2177 -0.3306 0.3471 + 2970TIP3 OH227778 3.754 5.384 7.775 -0.1375 0.4472 -0.2150 + 2970TIP3 H127779 3.699 5.457 7.806 -1.2908 -0.4178 -0.1547 + 2970TIP3 H227780 3.828 5.426 7.732 -0.9124 1.6589 -0.4034 + 2971TIP3 OH227781 0.009 5.704 8.057 0.5695 -0.5402 0.1596 + 2971TIP3 H127782 -0.038 5.780 8.092 0.8264 0.1303 -0.8973 + 2971TIP3 H227783 0.073 5.682 8.125 -0.2723 -0.5499 0.9753 + 2972TIP3 OH227784 3.008 4.967 0.985 -0.3782 -0.4319 0.5146 + 2972TIP3 H127785 2.955 4.918 0.922 -0.2038 0.0585 -0.0208 + 2972TIP3 H227786 3.074 4.905 1.014 -0.5686 -0.7159 0.3486 + 2973TIP3 OH227787 2.464 2.114 1.292 -0.3281 -0.1285 0.8618 + 2973TIP3 H127788 2.497 2.063 1.366 0.2521 0.5885 1.1161 + 2973TIP3 H227789 2.382 2.152 1.324 -0.0616 0.2057 1.1525 + 2974TIP3 OH227790 2.090 0.057 7.928 0.3279 -0.0045 0.5095 + 2974TIP3 H127791 1.995 0.045 7.933 0.6069 -4.4901 -0.3834 + 2974TIP3 H227792 2.122 0.029 8.013 0.9403 2.6803 1.2674 + 2975TIP3 OH227793 3.614 3.831 2.269 -0.3197 0.4953 0.0009 + 2975TIP3 H127794 3.625 3.875 2.353 1.0252 0.7648 -0.2954 + 2975TIP3 H227795 3.602 3.739 2.291 1.7117 0.2966 0.4546 + 2976TIP3 OH227796 5.991 4.533 7.110 -0.0221 1.1417 -0.4744 + 2976TIP3 H127797 5.965 4.548 7.019 -1.3049 -0.7798 -0.5133 + 2976TIP3 H227798 5.921 4.573 7.162 -0.1045 0.9201 -0.4085 + 2977TIP3 OH227799 5.701 1.252 1.184 -0.8288 -0.0474 -0.8571 + 2977TIP3 H127800 5.677 1.306 1.259 0.0042 -0.7325 -0.0915 + 2977TIP3 H227801 5.740 1.314 1.121 1.5679 0.0887 0.6359 + 2978TIP3 OH227802 2.681 6.396 1.610 -0.0395 -0.2419 -0.3786 + 2978TIP3 H127803 2.683 6.318 1.666 0.1624 0.2685 0.3470 + 2978TIP3 H227804 2.754 6.450 1.641 -0.3173 0.3397 -0.7162 + 2979TIP3 OH227805 0.937 5.084 2.073 0.1266 0.1745 0.0197 + 2979TIP3 H127806 0.970 5.037 2.149 -2.2214 -2.0143 -0.1787 + 2979TIP3 H227807 1.008 5.143 2.048 2.3018 -1.5262 1.7836 + 2980TIP3 OH227808 0.559 6.676 9.623 -0.3435 0.0607 0.4884 + 2980TIP3 H127809 0.624 6.727 9.672 1.7468 -1.7534 -0.2063 + 2980TIP3 H227810 0.475 6.702 9.661 0.9242 0.8557 3.0494 + 2981TIP3 OH227811 3.220 4.497 0.679 0.4785 -0.0626 0.1933 + 2981TIP3 H127812 3.202 4.433 0.610 -1.2434 0.6058 -0.0200 + 2981TIP3 H227813 3.141 4.551 0.683 1.9205 2.1862 0.2276 + 2982TIP3 OH227814 3.451 1.580 9.766 -0.2474 -0.1892 0.1624 + 2982TIP3 H127815 3.487 1.605 9.851 -0.1989 0.8009 -0.1347 + 2982TIP3 H227816 3.526 1.584 9.706 -0.6408 1.0050 -0.2842 + 2983TIP3 OH227817 2.119 4.318 6.521 0.2333 0.1739 0.0347 + 2983TIP3 H127818 2.207 4.340 6.491 0.1964 1.4999 0.8304 + 2983TIP3 H227819 2.067 4.311 6.441 1.2472 -1.6584 -0.5272 + 2984TIP3 OH227820 3.814 2.349 2.490 -0.2517 -0.3410 -0.1458 + 2984TIP3 H127821 3.782 2.384 2.407 -1.7064 0.7728 0.8256 + 2984TIP3 H227822 3.740 2.299 2.525 0.0673 -0.1571 0.8265 + 2985TIP3 OH227823 0.944 6.278 7.109 0.2404 -0.0477 -0.2097 + 2985TIP3 H127824 0.933 6.357 7.056 -1.4230 -0.2060 -0.1555 + 2985TIP3 H227825 0.877 6.218 7.077 2.3680 -2.0286 -1.2033 + 2986TIP3 OH227826 4.991 5.694 1.223 0.0132 0.0433 0.5463 + 2986TIP3 H127827 4.951 5.770 1.267 1.4365 0.4791 1.1304 + 2986TIP3 H227828 4.992 5.626 1.290 -0.1880 -0.1270 0.3776 + 2987TIP3 OH227829 0.697 1.190 9.055 0.6134 0.0053 -0.4205 + 2987TIP3 H127830 0.749 1.270 9.041 0.0329 1.1979 3.0840 + 2987TIP3 H227831 0.726 1.130 8.986 4.2315 1.7218 -0.6631 + 2988TIP3 OH227832 0.008 0.627 1.674 0.2385 0.7688 0.3228 + 2988TIP3 H127833 0.053 0.659 1.596 -0.9090 2.9340 0.4546 + 2988TIP3 H227834 -0.065 0.575 1.641 0.4233 0.7307 -0.0213 + 2989TIP3 OH227835 5.939 0.583 1.323 0.2273 -0.3131 -0.0653 + 2989TIP3 H127836 5.863 0.557 1.375 0.1694 0.2368 0.1253 + 2989TIP3 H227837 5.905 0.645 1.259 0.7080 0.7899 0.7296 + 2990TIP3 OH227838 0.162 1.376 7.699 0.3988 -0.1272 0.5319 + 2990TIP3 H127839 0.161 1.372 7.604 2.7502 0.9233 0.3859 + 2990TIP3 H227840 0.158 1.470 7.719 0.7925 -0.2826 1.4193 + 2991TIP3 OH227841 5.749 2.183 1.930 0.3583 -0.3859 -0.3947 + 2991TIP3 H127842 5.749 2.157 1.838 2.4338 -1.0381 -0.2674 + 2991TIP3 H227843 5.836 2.158 1.962 -0.5337 -0.8074 1.9340 + 2992TIP3 OH227844 3.155 5.148 0.841 0.0588 -0.1580 0.0208 + 2992TIP3 H127845 3.127 5.239 0.843 -0.2340 -0.2256 -0.7816 + 2992TIP3 H227846 3.097 5.104 0.904 0.0169 0.1519 0.2025 + 2993TIP3 OH227847 6.026 2.385 1.817 0.4346 0.3352 -0.0403 + 2993TIP3 H127848 5.956 2.436 1.777 0.1484 -0.1517 -0.1716 + 2993TIP3 H227849 6.093 2.449 1.840 -0.3126 0.9022 0.6448 + 2994TIP3 OH227850 3.591 6.098 8.202 0.1576 -0.2136 -0.0846 + 2994TIP3 H127851 3.564 6.071 8.290 -0.1885 0.8683 0.1637 + 2994TIP3 H227852 3.551 6.034 8.143 0.0310 -0.6978 0.5229 + 2995TIP3 OH227853 5.357 5.617 8.044 0.1447 -0.0123 0.0226 + 2995TIP3 H127854 5.363 5.634 7.950 -0.7819 -0.3348 -0.0986 + 2995TIP3 H227855 5.435 5.660 8.081 -1.5047 3.7357 -0.3502 + 2996TIP3 OH227856 4.972 2.202 0.277 -0.0004 0.3949 -0.6497 + 2996TIP3 H127857 5.049 2.235 0.231 -0.3695 0.1186 -1.4652 + 2996TIP3 H227858 4.897 2.232 0.226 -0.3893 -0.6388 -0.7248 + 2997TIP3 OH227859 1.096 1.508 1.802 0.9342 0.5647 0.0589 + 2997TIP3 H127860 1.007 1.541 1.813 0.3969 -0.0809 -1.9237 + 2997TIP3 H227861 1.150 1.587 1.793 0.2610 0.9641 -0.6241 + 2998TIP3 OH227862 3.208 2.626 9.767 0.1334 0.7192 0.4451 + 2998TIP3 H127863 3.148 2.572 9.818 0.4113 -0.4945 -0.4493 + 2998TIP3 H227864 3.255 2.563 9.712 0.2053 1.9221 -0.9213 + 2999TIP3 OH227865 0.589 1.606 0.331 -0.1895 0.5014 0.5170 + 2999TIP3 H127866 0.556 1.693 0.352 -0.4093 0.9563 -1.5925 + 2999TIP3 H227867 0.681 1.620 0.308 0.5161 -0.2302 2.5681 + 3000TIP3 OH227868 1.605 2.560 7.687 -0.1658 0.3194 -0.3582 + 3000TIP3 H127869 1.639 2.581 7.600 -3.1576 1.1966 -1.4385 + 3000TIP3 H227870 1.614 2.641 7.737 2.6217 -0.5028 0.6322 + 3001TIP3 OH227871 0.975 1.051 9.800 -0.1422 0.1532 -0.5921 + 3001TIP3 H127872 0.949 1.089 9.716 1.5309 4.3192 0.5417 + 3001TIP3 H227873 0.897 1.058 9.855 0.0884 2.1496 -0.4403 + 3002TIP3 OH227874 4.603 5.505 9.116 -0.2355 -0.1627 -0.1940 + 3002TIP3 H127875 4.577 5.533 9.028 -0.1146 -1.4082 -0.6512 + 3002TIP3 H227876 4.522 5.508 9.167 0.0100 2.2207 0.1442 + 3003TIP3 OH227877 4.477 5.045 0.764 0.1694 -0.3099 0.2093 + 3003TIP3 H127878 4.444 4.970 0.713 1.4312 -0.0039 -1.1185 + 3003TIP3 H227879 4.542 5.006 0.823 0.5556 -0.3127 -0.2169 + 3004TIP3 OH227880 0.150 6.261 0.812 -0.0147 -0.4641 -0.0125 + 3004TIP3 H127881 0.207 6.270 0.888 -0.4127 -1.8736 0.4776 + 3004TIP3 H227882 0.211 6.254 0.738 0.5299 -2.3112 0.5403 + 3005TIP3 OH227883 2.833 5.605 0.463 -0.0141 0.0404 0.0339 + 3005TIP3 H127884 2.910 5.645 0.424 0.3134 -0.0678 0.5555 + 3005TIP3 H227885 2.766 5.611 0.396 0.6554 -0.5282 -0.7052 + 3006TIP3 OH227886 5.524 4.368 0.366 -0.1912 0.3715 0.4284 + 3006TIP3 H127887 5.526 4.393 0.459 1.7222 -1.9084 1.0782 + 3006TIP3 H227888 5.488 4.280 0.366 0.4630 0.0909 -0.9295 + 3007TIP3 OH227889 3.194 2.473 0.764 0.4891 -0.0779 0.2328 + 3007TIP3 H127890 3.187 2.475 0.860 -0.0594 -1.0472 0.2219 + 3007TIP3 H227891 3.106 2.490 0.733 1.0762 2.6836 -0.1810 + 3008TIP3 OH227892 6.541 2.238 8.464 -0.1328 -0.3599 -0.4652 + 3008TIP3 H127893 6.555 2.327 8.432 -1.4075 0.0815 0.1846 + 3008TIP3 H227894 6.474 2.202 8.407 -2.6647 0.5370 1.7571 + 3009TIP3 OH227895 3.777 2.668 8.658 -0.0864 -0.3378 0.0979 + 3009TIP3 H127896 3.738 2.581 8.669 1.1044 -0.6363 2.7319 + 3009TIP3 H227897 3.740 2.720 8.730 0.6817 0.7661 -0.2795 + 3010TIP3 OH227898 5.091 2.290 0.029 -0.2318 0.2090 -0.1517 + 3010TIP3 H127899 5.107 2.295 -0.066 -1.0097 -2.7613 -0.5322 + 3010TIP3 H227900 5.160 2.233 0.062 -1.0529 -0.2940 0.7428 + 3011TIP3 OH227901 0.165 3.084 9.581 -0.7037 -0.2201 0.3058 + 3011TIP3 H127902 0.163 3.093 9.486 -1.2371 -1.0843 0.2182 + 3011TIP3 H227903 0.238 3.023 9.597 -0.1793 0.4496 0.5083 + 3012TIP3 OH227904 5.427 0.269 8.940 0.0769 0.4973 0.0827 + 3012TIP3 H127905 5.520 0.259 8.961 -0.0835 0.5365 0.8365 + 3012TIP3 H227906 5.402 0.352 8.981 -0.1139 0.8707 -0.7643 + 3013TIP3 OH227907 6.318 0.216 1.096 -0.2525 0.5080 0.0441 + 3013TIP3 H127908 6.359 0.137 1.060 -0.4653 -0.3357 1.5792 + 3013TIP3 H227909 6.227 0.210 1.069 -0.5023 -0.3300 1.0162 + 3014TIP3 OH227910 0.477 4.734 8.535 0.3774 -0.0219 -0.8190 + 3014TIP3 H127911 0.548 4.797 8.527 0.0264 0.8740 1.8471 + 3014TIP3 H227912 0.399 4.788 8.551 -0.1712 -1.0678 0.2262 + 3015TIP3 OH227913 0.996 3.202 0.565 0.2798 -0.0704 0.3071 + 3015TIP3 H127914 0.903 3.218 0.549 0.2361 -1.4040 -1.0184 + 3015TIP3 H227915 1.009 3.229 0.656 -1.6718 -0.9370 0.9108 + 3016TIP3 OH227916 5.607 4.588 8.476 0.0457 -0.6545 0.6516 + 3016TIP3 H127917 5.545 4.646 8.519 0.2924 -1.4382 2.1294 + 3016TIP3 H227918 5.581 4.588 8.384 -0.4204 1.1767 0.7551 + 3017TIP3 OH227919 4.403 4.566 2.606 0.1329 0.2297 0.7814 + 3017TIP3 H127920 4.439 4.651 2.581 -2.9158 1.7646 1.1446 + 3017TIP3 H227921 4.427 4.507 2.534 0.8704 1.8140 -0.3252 + 3018TIP3 OH227922 4.619 4.887 7.608 0.0503 0.3812 0.2943 + 3018TIP3 H127923 4.577 4.941 7.540 0.9444 1.1016 0.2889 + 3018TIP3 H227924 4.585 4.921 7.690 -0.2302 0.2107 0.2505 + 3019TIP3 OH227925 5.076 0.506 7.644 0.4055 -0.6117 -0.1512 + 3019TIP3 H127926 5.140 0.578 7.643 0.6471 -0.8274 -1.0187 + 3019TIP3 H227927 5.006 0.536 7.586 0.0568 -0.6792 0.2331 + 3020TIP3 OH227928 1.703 6.549 0.713 0.0104 0.2058 0.2671 + 3020TIP3 H127929 1.638 6.617 0.697 -0.7787 0.2707 3.1288 + 3020TIP3 H227930 1.660 6.488 0.772 1.9879 -0.6777 0.8962 + 3021TIP3 OH227931 0.763 5.544 7.335 0.0112 0.2874 0.5577 + 3021TIP3 H127932 0.842 5.568 7.287 -0.4806 0.6422 -0.0904 + 3021TIP3 H227933 0.706 5.621 7.327 -1.3395 -0.8154 -1.0207 + 3022TIP3 OH227934 5.443 2.800 7.783 -0.1602 -0.1251 -0.1136 + 3022TIP3 H127935 5.505 2.855 7.734 -0.1471 -2.1301 -2.5941 + 3022TIP3 H227936 5.496 2.755 7.849 0.1364 1.4563 0.7601 + 3023TIP3 OH227937 0.489 4.767 7.737 -0.7737 1.2586 -0.1968 + 3023TIP3 H127938 0.533 4.775 7.653 -0.0910 -0.6471 -0.0582 + 3023TIP3 H227939 0.548 4.809 7.800 0.3450 -0.2618 -0.1896 + 3024TIP3 OH227940 2.933 3.480 1.522 -0.4137 -0.2834 0.3528 + 3024TIP3 H127941 2.960 3.390 1.506 0.2968 -0.4546 2.2141 + 3024TIP3 H227942 2.856 3.472 1.578 -3.1287 0.2546 -3.0220 + 3025TIP3 OH227943 2.902 6.138 2.033 -0.6794 -0.7016 0.0722 + 3025TIP3 H127944 2.821 6.091 2.011 -0.4212 -0.8628 -0.5302 + 3025TIP3 H227945 2.959 6.124 1.959 1.0452 -3.0552 1.6933 + 3026TIP3 OH227946 6.268 5.374 9.749 0.0177 0.1364 0.1044 + 3026TIP3 H127947 6.193 5.318 9.768 -0.5866 -0.1903 -2.8142 + 3026TIP3 H227948 6.344 5.322 9.776 -0.7026 0.0119 2.0402 + 3027TIP3 OH227949 4.425 4.895 6.625 0.5023 0.5544 -0.2745 + 3027TIP3 H127950 4.472 4.845 6.557 0.8146 2.0537 -1.2164 + 3027TIP3 H227951 4.478 4.973 6.637 0.6691 0.1403 2.0506 + 3028TIP3 OH227952 0.635 0.402 2.449 0.1048 -0.2292 -0.2303 + 3028TIP3 H127953 0.609 0.487 2.483 -0.2970 -1.0282 1.5232 + 3028TIP3 H227954 0.638 0.345 2.525 2.2635 -1.3553 -1.0590 + 3029TIP3 OH227955 2.850 1.902 0.325 -0.0170 -0.4786 0.1400 + 3029TIP3 H127956 2.852 1.926 0.417 -0.8234 -1.3441 0.3977 + 3029TIP3 H227957 2.853 1.806 0.325 -1.7452 -0.5698 -0.6527 + 3030TIP3 OH227958 2.450 5.727 2.299 -0.3940 -0.2763 -0.5578 + 3030TIP3 H127959 2.386 5.751 2.366 -0.7091 -0.9027 -0.6217 + 3030TIP3 H227960 2.405 5.743 2.216 0.9209 3.1645 -0.7752 + 3031TIP3 OH227961 3.647 4.732 2.377 -0.3607 -0.5583 0.4846 + 3031TIP3 H127962 3.661 4.652 2.428 1.6868 0.0526 0.9981 + 3031TIP3 H227963 3.732 4.777 2.380 -0.9458 0.7736 -1.2854 + 3032TIP3 OH227964 0.278 5.623 0.604 -0.0970 -0.4333 -0.2562 + 3032TIP3 H127965 0.333 5.603 0.680 0.3245 -2.1148 -0.9562 + 3032TIP3 H227966 0.245 5.712 0.621 -0.3566 -0.9104 2.0711 + 3033TIP3 OH227967 2.903 2.943 9.937 0.4944 -0.0935 0.3538 + 3033TIP3 H127968 2.869 3.024 9.975 0.9893 -0.3909 1.4689 + 3033TIP3 H227969 2.997 2.946 9.953 1.2472 0.9978 -3.2085 + 3034TIP3 OH227970 5.627 5.418 7.982 -0.0687 -0.1074 0.4197 + 3034TIP3 H127971 5.684 5.341 7.985 1.1217 0.6852 -0.4553 + 3034TIP3 H227972 5.660 5.475 8.052 0.3429 0.4321 -0.2047 + 3035TIP3 OH227973 5.807 4.052 7.959 -0.0571 -0.0400 0.3864 + 3035TIP3 H127974 5.773 3.990 8.023 0.4345 0.0006 0.6941 + 3035TIP3 H227975 5.761 4.134 7.977 0.2365 0.0308 0.8365 + 3036TIP3 OH227976 6.424 2.143 7.069 -0.4570 -0.4941 -0.4562 + 3036TIP3 H127977 6.479 2.216 7.099 0.3620 -0.5069 -1.8423 + 3036TIP3 H227978 6.334 2.173 7.084 -0.1608 1.0245 -1.4126 + 3037TIP3 OH227979 2.087 4.053 0.730 0.3488 -0.0583 0.0727 + 3037TIP3 H127980 2.117 4.106 0.805 -0.0438 -0.0305 0.2092 + 3037TIP3 H227981 2.158 3.990 0.716 0.3322 -0.2028 0.6091 + 3038TIP3 OH227982 4.645 3.946 0.977 -0.6942 -0.0770 -0.3810 + 3038TIP3 H127983 4.722 3.932 1.031 -0.8877 -0.1380 -0.1187 + 3038TIP3 H227984 4.678 3.988 0.898 -0.5843 1.3688 0.3901 + 3039TIP3 OH227985 6.358 5.861 1.416 -0.4327 0.6979 -0.0826 + 3039TIP3 H127986 6.315 5.906 1.488 -1.3721 -0.7908 0.3256 + 3039TIP3 H227987 6.451 5.866 1.437 -0.4597 2.6074 -0.1869 + 3040TIP3 OH227988 1.774 6.336 2.331 -0.0540 0.3854 0.2287 + 3040TIP3 H127989 1.799 6.417 2.374 0.3893 0.6836 -0.5658 + 3040TIP3 H227990 1.778 6.356 2.237 -1.8493 0.0316 0.0264 + 3041TIP3 OH227991 0.753 3.994 3.000 0.3550 -0.0076 -0.4724 + 3041TIP3 H127992 0.817 3.929 2.971 0.6317 0.2603 -0.4581 + 3041TIP3 H227993 0.668 3.949 2.990 0.6618 -1.2571 1.8286 + 3042TIP3 OH227994 1.550 1.035 1.214 0.2103 0.1959 0.3929 + 3042TIP3 H127995 1.486 0.963 1.211 1.1283 -0.6037 -0.9281 + 3042TIP3 H227996 1.499 1.111 1.241 -0.7933 -0.9306 1.8196 + 3043TIP3 OH227997 3.558 4.152 6.809 -0.4415 0.2052 -0.0235 + 3043TIP3 H127998 3.644 4.190 6.828 0.0055 0.9731 -3.0803 + 3043TIP3 H227999 3.502 4.228 6.792 -1.2155 -0.3533 -0.0355 + 3044TIP3 OH228000 2.070 5.517 8.703 0.1608 -0.1975 0.2379 + 3044TIP3 H128001 2.077 5.577 8.629 1.1335 0.9507 1.2316 + 3044TIP3 H228002 2.007 5.451 8.674 0.2652 0.4077 -1.4769 + 3045TIP3 OH228003 0.908 0.291 8.293 0.0067 -0.3413 -0.0878 + 3045TIP3 H128004 0.844 0.225 8.267 -0.9144 0.5652 -0.2092 + 3045TIP3 H228005 0.858 0.355 8.344 1.0279 -0.1258 0.6874 + 3046TIP3 OH228006 4.673 5.040 8.207 0.6526 -0.0649 -0.2164 + 3046TIP3 H128007 4.649 5.048 8.115 -0.3781 -1.2457 -0.0705 + 3046TIP3 H228008 4.665 4.947 8.226 -0.6897 0.3420 1.4623 + 3047TIP3 OH228009 3.058 4.746 8.816 0.2615 0.7331 0.3784 + 3047TIP3 H128010 3.048 4.728 8.910 -0.0735 -2.1739 -0.1124 + 3047TIP3 H228011 2.977 4.714 8.777 1.0159 0.5010 -1.0599 + 3048TIP3 OH228012 2.132 6.210 2.466 -0.2533 0.2172 0.7022 + 3048TIP3 H128013 2.198 6.277 2.481 -0.0116 0.0976 0.2170 + 3048TIP3 H228014 2.157 6.171 2.382 -1.5912 0.9392 -0.0623 + 3049TIP3 OH228015 6.611 5.242 0.740 -0.0476 -0.2271 -0.1295 + 3049TIP3 H128016 6.684 5.184 0.715 1.5077 0.9799 1.3768 + 3049TIP3 H228017 6.639 5.329 0.710 0.1581 0.6203 2.3326 + 3050TIP3 OH228018 3.074 5.714 0.053 0.0455 0.3269 0.3091 + 3050TIP3 H128019 3.146 5.664 0.014 -0.0298 1.2692 -1.1072 + 3050TIP3 H228020 2.996 5.662 0.033 0.2138 -0.2500 1.0813 + 3051TIP3 OH228021 0.202 1.114 1.075 -0.0172 -0.2735 0.2189 + 3051TIP3 H128022 0.291 1.095 1.045 -0.6855 1.3667 -3.2743 + 3051TIP3 H228023 0.146 1.088 1.002 -2.6882 -2.5253 2.8060 + 3052TIP3 OH228024 3.954 6.200 9.385 0.7582 -0.2863 -0.3835 + 3052TIP3 H128025 4.010 6.255 9.330 0.0700 0.2907 -0.5131 + 3052TIP3 H228026 3.996 6.202 9.471 1.5800 -0.8111 -0.7612 + 3053TIP3 OH228027 6.182 5.594 8.963 -0.0548 -0.0313 -0.2403 + 3053TIP3 H128028 6.119 5.642 9.017 2.4072 -0.7305 3.6566 + 3053TIP3 H228029 6.178 5.504 8.994 1.5720 -0.4742 -1.1870 + 3054TIP3 OH228030 0.193 0.833 7.599 0.1608 0.8199 -0.6444 + 3054TIP3 H128031 0.136 0.833 7.522 0.6988 2.1859 -1.0670 + 3054TIP3 H228032 0.245 0.913 7.591 1.6052 0.0047 0.1252 + 3055TIP3 OH228033 2.129 4.277 1.350 0.0464 0.1391 -0.0739 + 3055TIP3 H128034 2.163 4.220 1.419 0.2831 1.2335 0.7458 + 3055TIP3 H228035 2.034 4.279 1.365 0.0197 -0.1461 -0.1965 + 3056TIP3 OH228036 4.601 1.533 8.762 -0.2303 -0.0645 -0.2808 + 3056TIP3 H128037 4.625 1.625 8.759 -0.9215 0.1000 -1.2783 + 3056TIP3 H228038 4.509 1.531 8.733 -0.2438 -1.0525 -0.2040 + 3057TIP3 OH228039 4.940 0.930 2.411 0.4408 0.1383 -0.7679 + 3057TIP3 H128040 4.860 0.918 2.359 -0.1758 0.9137 -0.0310 + 3057TIP3 H228041 4.962 0.841 2.440 -0.2388 -0.0748 -0.8651 + 3058TIP3 OH228042 1.786 1.631 8.223 -0.1494 -0.7884 0.0691 + 3058TIP3 H128043 1.807 1.685 8.299 1.7786 -1.2180 -0.1011 + 3058TIP3 H228044 1.719 1.680 8.176 1.6822 1.6593 -0.2097 + 3059TIP3 OH228045 6.181 1.473 8.638 -0.4071 -0.5171 -0.5686 + 3059TIP3 H128046 6.093 1.486 8.603 -0.3825 0.8013 -0.1673 + 3059TIP3 H228047 6.167 1.431 8.723 -0.6937 0.4236 -0.1454 + 3060TIP3 OH228048 0.401 0.472 7.414 -0.3823 -0.0240 0.1804 + 3060TIP3 H128049 0.359 0.490 7.330 -0.3034 0.4458 0.2417 + 3060TIP3 H228050 0.340 0.507 7.480 -1.0050 -1.4031 0.3936 + 3061TIP3 OH228051 5.718 1.472 7.186 -0.4159 -0.0358 -0.6412 + 3061TIP3 H128052 5.652 1.521 7.137 0.3488 1.1655 -0.4985 + 3061TIP3 H228053 5.783 1.447 7.119 0.0589 0.6316 -0.4336 + 3062TIP3 OH228054 2.955 6.542 8.333 0.2044 0.1381 0.4041 + 3062TIP3 H128055 2.905 6.497 8.401 0.5353 1.0621 1.2731 + 3062TIP3 H228056 2.891 6.563 8.265 0.1525 -2.2477 -0.3839 + 3063TIP3 OH228057 5.679 3.095 1.044 0.6512 -0.3253 -0.0966 + 3063TIP3 H128058 5.673 3.080 0.950 0.3989 -1.0025 0.0187 + 3063TIP3 H228059 5.661 3.188 1.055 -0.9093 -0.5385 -0.5835 + 3064TIP3 OH228060 0.343 3.456 7.401 0.5317 -0.1430 -0.5671 + 3064TIP3 H128061 0.291 3.535 7.413 0.6947 0.2118 -2.0116 + 3064TIP3 H228062 0.429 3.488 7.373 0.4870 -0.8388 -1.5191 + 3065TIP3 OH228063 6.672 2.629 9.785 -0.0155 0.0798 0.4292 + 3065TIP3 H128064 6.620 2.687 9.841 0.1295 -0.5040 1.1853 + 3065TIP3 H228065 6.690 2.681 9.706 -3.0614 -0.1954 -0.5779 + 3066TIP3 OH228066 6.698 3.408 8.180 -0.0714 0.2537 0.4534 + 3066TIP3 H128067 6.629 3.341 8.180 0.1879 -0.0151 0.4717 + 3066TIP3 H228068 6.660 3.482 8.133 -1.0232 0.7783 1.9731 + 3067TIP3 OH228069 5.709 3.167 7.209 -0.2773 -0.0144 0.1349 + 3067TIP3 H128070 5.803 3.169 7.193 -0.5594 -0.2870 -1.7911 + 3067TIP3 H228071 5.679 3.256 7.191 -0.4538 -0.0260 0.3637 + 3068TIP3 OH228072 1.029 4.952 2.533 0.2843 0.1158 0.3264 + 3068TIP3 H128073 1.086 4.955 2.457 0.5628 -0.9127 0.4785 + 3068TIP3 H228074 1.069 4.887 2.591 -1.4096 -1.1815 0.1205 + 3069TIP3 OH228075 4.410 3.024 9.050 -0.2488 0.6660 -0.2136 + 3069TIP3 H128076 4.336 3.043 9.107 0.8903 0.3471 1.4640 + 3069TIP3 H228077 4.484 3.015 9.110 1.1386 0.9111 -1.8182 + 3070TIP3 OH228078 2.915 0.934 9.310 0.2182 0.1196 -0.2404 + 3070TIP3 H128079 2.955 0.993 9.246 -0.1188 0.1462 -0.4291 + 3070TIP3 H228080 2.957 0.956 9.393 1.0771 -0.3018 -0.5476 + 3071TIP3 OH228081 4.969 4.048 2.318 -0.4506 0.0790 0.0875 + 3071TIP3 H128082 4.957 4.129 2.368 -0.8207 -0.1801 0.4254 + 3071TIP3 H228083 4.882 4.026 2.286 -0.3882 -0.2974 0.1689 + 3072TIP3 OH228084 5.391 4.361 1.921 0.2947 0.2320 0.3758 + 3072TIP3 H128085 5.430 4.383 2.005 -0.6541 0.5506 0.7389 + 3072TIP3 H228086 5.332 4.288 1.939 0.1128 0.2745 -0.0195 + 3073TIP3 OH228087 1.139 4.249 2.468 0.5180 0.1291 -0.3814 + 3073TIP3 H128088 1.193 4.304 2.525 0.3905 0.0981 -0.2277 + 3073TIP3 H228089 1.190 4.168 2.457 0.7845 0.3490 -0.7533 + 3074TIP3 OH228090 6.234 4.585 1.802 -0.5227 -0.3215 0.0027 + 3074TIP3 H128091 6.181 4.619 1.874 1.0993 0.4337 0.8878 + 3074TIP3 H228092 6.177 4.524 1.757 -2.3425 0.9070 0.5436 + 3075TIP3 OH228093 3.202 5.860 9.390 -0.4378 0.0075 -0.3284 + 3075TIP3 H128094 3.274 5.875 9.328 0.2552 2.0740 0.8964 + 3075TIP3 H228095 3.124 5.889 9.343 0.4376 4.8539 0.6865 + 3076TIP3 OH228096 3.905 4.704 0.538 -0.0952 -0.0740 0.0850 + 3076TIP3 H128097 3.829 4.761 0.546 -0.8711 -0.9390 -0.9545 + 3076TIP3 H228098 3.898 4.665 0.451 0.4741 -1.6713 0.7198 + 3077TIP3 OH228099 4.355 5.155 8.976 -0.0812 0.1949 -0.4591 + 3077TIP3 H128100 4.297 5.122 9.044 1.1719 2.7945 2.0913 + 3077TIP3 H228101 4.436 5.105 8.987 0.5656 1.4700 0.9484 + 3078TIP3 OH228102 2.551 2.793 0.468 0.2148 -0.4567 -0.0942 + 3078TIP3 H128103 2.549 2.797 0.372 0.0184 -2.7125 -0.2311 + 3078TIP3 H228104 2.640 2.767 0.490 0.7139 1.5506 0.4748 + 3079TIP3 OH228105 4.497 1.065 8.561 -0.1497 -0.5141 0.5641 + 3079TIP3 H128106 4.408 1.077 8.527 -0.1005 0.2548 0.6717 + 3079TIP3 H228107 4.496 1.106 8.647 0.0749 -1.3066 0.9521 + 3080TIP3 OH228108 0.737 0.305 1.205 0.3899 -0.0242 0.6418 + 3080TIP3 H128109 0.670 0.269 1.263 0.1166 -0.5993 -0.0141 + 3080TIP3 H228110 0.689 0.334 1.128 1.0237 -1.9046 -0.5317 + 3081TIP3 OH228111 5.242 4.653 9.068 0.2985 -0.1520 -0.5025 + 3081TIP3 H128112 5.323 4.652 9.119 0.3417 -1.1359 -0.5713 + 3081TIP3 H228113 5.257 4.592 8.996 -0.4595 -0.2586 -0.5882 + 3082TIP3 OH228114 4.668 1.569 9.285 0.1061 -1.2338 0.4084 + 3082TIP3 H128115 4.615 1.493 9.310 -2.3929 0.9472 2.3526 + 3082TIP3 H228116 4.745 1.565 9.341 -0.1661 -2.1428 0.7347 + 3083TIP3 OH228117 3.666 3.261 2.191 -0.1476 0.0080 0.7020 + 3083TIP3 H128118 3.712 3.221 2.265 0.0912 1.9433 1.6565 + 3083TIP3 H228119 3.736 3.290 2.132 -0.3109 -0.6742 0.1553 + 3084TIP3 OH228120 5.562 4.355 9.233 0.4622 -0.4397 -0.5365 + 3084TIP3 H128121 5.616 4.304 9.173 0.7751 -0.8876 0.1060 + 3084TIP3 H228122 5.606 4.346 9.318 2.1697 3.2100 -0.8343 + 3085TIP3 OH228123 5.285 1.532 9.971 -0.5122 -0.5619 -0.8585 + 3085TIP3 H128124 5.226 1.534 10.046 0.4278 -0.3392 -0.1164 + 3085TIP3 H228125 5.265 1.449 9.927 -1.6814 -0.2856 -0.8715 + 3086TIP3 OH228126 3.461 5.990 1.422 -0.1617 0.4058 0.8015 + 3086TIP3 H128127 3.532 5.926 1.420 -1.4292 -1.0716 1.0947 + 3086TIP3 H228128 3.464 6.031 1.335 2.2597 1.8348 1.4719 + 3087TIP3 OH228129 5.773 5.702 8.773 0.2081 1.0666 -0.0174 + 3087TIP3 H128130 5.844 5.668 8.719 -1.2481 -0.7445 -0.9445 + 3087TIP3 H228131 5.756 5.789 8.738 1.1803 1.0433 -0.5755 + 3088TIP3 OH228132 4.277 2.017 7.430 0.1018 0.7274 -0.2628 + 3088TIP3 H128133 4.232 2.035 7.347 -1.4188 -1.4372 0.0029 + 3088TIP3 H228134 4.346 1.954 7.407 -0.4585 -0.0407 0.1335 + 3089TIP3 OH228135 2.258 5.961 8.714 -0.0801 -0.3079 0.1814 + 3089TIP3 H128136 2.257 5.975 8.808 0.6457 -0.6514 0.2430 + 3089TIP3 H228137 2.317 5.887 8.701 -1.5800 -1.4789 -0.3798 + 3090TIP3 OH228138 5.179 0.335 0.816 0.2803 -0.1043 -0.2071 + 3090TIP3 H128139 5.272 0.336 0.794 -0.2154 0.0169 -2.5578 + 3090TIP3 H228140 5.163 0.245 0.846 0.9122 -0.4691 -0.9282 + 3091TIP3 OH228141 0.735 3.518 1.841 -0.4621 0.0645 0.2813 + 3091TIP3 H128142 0.660 3.511 1.782 -0.7378 1.2266 0.4629 + 3091TIP3 H228143 0.790 3.586 1.802 0.4779 -0.7474 0.1786 + 3092TIP3 OH228144 0.749 4.693 2.486 -0.3049 0.1027 0.0401 + 3092TIP3 H128145 0.656 4.708 2.472 -0.0772 2.1976 0.3314 + 3092TIP3 H228146 0.792 4.756 2.429 0.9312 -0.5447 0.2267 + 3093TIP3 OH228147 5.721 5.048 9.673 -0.1408 0.2067 -0.4742 + 3093TIP3 H128148 5.644 5.011 9.716 0.2891 0.3204 0.4085 + 3093TIP3 H228149 5.699 5.048 9.580 -1.8990 1.7883 -0.1277 + 3094TIP3 OH228150 5.799 6.532 7.522 0.0883 0.4103 -0.0573 + 3094TIP3 H128151 5.790 6.453 7.575 -0.7899 2.4654 3.1882 + 3094TIP3 H228152 5.738 6.520 7.450 1.3710 -2.5831 -0.7876 + 3095TIP3 OH228153 6.377 0.042 0.242 0.2037 0.5305 -0.3403 + 3095TIP3 H128154 6.394 0.135 0.252 1.1204 0.1630 2.6974 + 3095TIP3 H228155 6.286 0.031 0.269 0.2478 0.5239 -0.1879 + 3096TIP3 OH228156 3.843 1.675 2.931 -0.4339 0.6716 -1.3178 + 3096TIP3 H128157 3.913 1.717 2.983 -1.7463 1.6206 -0.2443 + 3096TIP3 H228158 3.774 1.657 2.994 -0.8241 -1.1280 -2.1920 + 3097TIP3 OH228159 2.120 5.322 1.781 -0.5263 -0.0058 -0.3740 + 3097TIP3 H128160 2.094 5.395 1.837 0.1199 0.0291 -0.1122 + 3097TIP3 H228161 2.038 5.292 1.742 -0.7053 1.4027 -1.1599 + 3098TIP3 OH228162 5.646 5.440 9.440 0.2296 0.0542 0.4739 + 3098TIP3 H128163 5.648 5.460 9.347 -0.4939 -0.0563 0.4307 + 3098TIP3 H228164 5.728 5.476 9.474 0.2114 0.6404 -0.0885 + 3099TIP3 OH228165 3.410 0.400 7.855 -0.0564 0.1875 -0.6630 + 3099TIP3 H128166 3.423 0.458 7.779 -0.6133 -2.5942 -3.0933 + 3099TIP3 H228167 3.377 0.318 7.817 -0.1296 -1.4796 2.6194 + 3100TIP3 OH228168 5.648 4.517 8.183 0.7043 -0.1739 0.4331 + 3100TIP3 H128169 5.695 4.575 8.124 2.0024 -2.3736 -0.8453 + 3100TIP3 H228170 5.637 4.436 8.133 0.3085 -1.5568 2.6093 + 3101TIP3 OH228171 3.957 0.451 2.360 -0.2639 0.7525 0.5686 + 3101TIP3 H128172 4.030 0.513 2.360 -1.2004 1.8989 -0.1879 + 3101TIP3 H228173 3.888 0.495 2.310 -0.3494 -1.6081 -1.6364 + 3102TIP3 OH228174 5.992 0.698 2.668 0.2262 0.1670 0.1302 + 3102TIP3 H128175 5.922 0.752 2.705 0.1285 -0.6640 1.1910 + 3102TIP3 H228176 6.009 0.738 2.582 -0.8590 0.9785 0.2615 + 3103TIP3 OH228177 1.908 2.657 7.894 0.1849 -0.4797 -1.0489 + 3103TIP3 H128178 1.951 2.707 7.963 -1.5084 -0.0502 -0.2543 + 3103TIP3 H228179 1.927 2.707 7.814 0.5785 0.0745 -0.6166 + 3104TIP3 OH228180 4.498 2.480 8.816 -0.1733 0.6671 0.1702 + 3104TIP3 H128181 4.493 2.394 8.857 -0.4682 1.2532 1.4091 + 3104TIP3 H228182 4.418 2.524 8.843 0.1521 1.4683 -0.1392 + 3105TIP3 OH228183 6.152 1.785 1.698 0.1925 -0.0523 0.0564 + 3105TIP3 H128184 6.231 1.759 1.745 1.2579 -0.8948 -2.0448 + 3105TIP3 H228185 6.168 1.759 1.607 -1.6079 1.7192 -0.8767 + 3106TIP3 OH228186 1.457 3.418 2.848 0.1991 -0.0835 -0.4070 + 3106TIP3 H128187 1.434 3.429 2.756 1.1141 -3.0537 -1.1131 + 3106TIP3 H228188 1.475 3.507 2.879 -1.6799 1.1891 -2.6042 + 3107TIP3 OH228189 2.768 3.732 0.631 0.3427 -0.3560 -0.6746 + 3107TIP3 H128190 2.753 3.806 0.689 -1.0905 -0.0507 -1.3749 + 3107TIP3 H228191 2.860 3.740 0.604 0.4203 0.7167 -0.1409 + 3108TIP3 OH228192 4.506 5.466 2.437 0.4197 1.1285 0.5824 + 3108TIP3 H128193 4.588 5.489 2.394 -1.4078 1.3785 -3.1525 + 3108TIP3 H228194 4.465 5.550 2.457 0.0804 1.0196 0.3425 + 3109TIP3 OH228195 0.844 0.686 2.022 -0.4116 0.0865 0.3896 + 3109TIP3 H128196 0.860 0.593 2.040 -1.9145 -0.2691 0.0147 + 3109TIP3 H228197 0.858 0.694 1.927 -1.5240 -0.0408 0.2086 + 3110TIP3 OH228198 0.018 6.357 6.242 -0.3669 0.4808 0.7629 + 3110TIP3 H128199 -0.061 6.330 6.288 -0.4079 2.1201 1.7247 + 3110TIP3 H228200 0.090 6.313 6.287 -0.5362 0.9606 1.5162 + 3111TIP3 OH228201 2.324 4.305 2.411 0.0932 0.2603 -0.2816 + 3111TIP3 H128202 2.395 4.279 2.470 2.0343 0.7727 -2.2424 + 3111TIP3 H228203 2.245 4.300 2.464 1.5598 -0.5680 1.9548 + 3112TIP3 OH228204 0.825 6.547 1.811 -0.0283 -0.0983 -0.1424 + 3112TIP3 H128205 0.781 6.464 1.792 0.6304 -0.2581 -1.0517 + 3112TIP3 H228206 0.792 6.573 1.897 -0.4537 -1.1634 0.0307 + 3113TIP3 OH228207 1.144 5.144 0.575 -0.5115 0.1000 0.5679 + 3113TIP3 H128208 1.102 5.101 0.649 0.8297 -0.1041 1.2522 + 3113TIP3 H228209 1.230 5.170 0.608 0.2203 -0.2269 -0.9916 + 3114TIP3 OH228210 5.187 3.569 1.935 0.6525 -0.3522 0.1084 + 3114TIP3 H128211 5.263 3.521 1.901 1.8537 1.9437 -0.6821 + 3114TIP3 H228212 5.153 3.618 1.859 0.2500 0.9593 1.0900 + 3115TIP3 OH228213 1.496 4.486 1.785 -0.5474 0.1149 -0.1468 + 3115TIP3 H128214 1.436 4.552 1.748 -0.5847 0.1451 -0.0351 + 3115TIP3 H228215 1.498 4.506 1.879 -1.2107 -0.5565 0.0189 + 3116TIP3 OH228216 4.846 3.508 6.593 -0.0865 0.2841 0.8369 + 3116TIP3 H128217 4.833 3.603 6.600 -1.6006 0.1424 0.2520 + 3116TIP3 H228218 4.758 3.472 6.584 0.5028 -1.1375 0.4781 + 3117TIP3 OH228219 6.645 5.989 7.866 0.1067 -0.0589 0.2205 + 3117TIP3 H128220 6.550 6.002 7.865 0.2622 1.6108 1.3071 + 3117TIP3 H228221 6.678 6.044 7.795 0.2714 -0.3715 0.0564 + 3118TIP3 OH228222 4.206 0.447 7.609 -0.3823 -0.6364 0.3334 + 3118TIP3 H128223 4.290 0.481 7.639 -0.8659 0.0675 0.9286 + 3118TIP3 H228224 4.160 0.422 7.688 -0.8694 -0.7004 0.0341 + 3119TIP3 OH228225 1.913 2.411 8.231 -0.5336 0.1775 0.4726 + 3119TIP3 H128226 1.848 2.453 8.287 -1.9025 -2.6749 1.2215 + 3119TIP3 H228227 1.907 2.318 8.253 2.7541 -0.4145 -0.5568 + 3120TIP3 OH228228 3.858 1.136 0.031 -0.2003 0.1623 -0.7564 + 3120TIP3 H128229 3.773 1.128 0.074 -0.0809 0.0933 -0.5326 + 3120TIP3 H228230 3.859 1.225 -0.004 -1.5503 -0.7416 -3.2925 + 3121TIP3 OH228231 2.016 1.289 7.968 0.1728 0.1878 0.0387 + 3121TIP3 H128232 1.963 1.365 7.990 -0.4968 0.1958 -1.4344 + 3121TIP3 H228233 2.102 1.325 7.946 0.6186 0.2460 1.7327 + 3122TIP3 OH228234 0.300 2.080 8.307 -0.3765 -0.4522 -0.2778 + 3122TIP3 H128235 0.211 2.090 8.342 -0.4465 0.1064 -0.5951 + 3122TIP3 H228236 0.354 2.136 8.363 -0.5306 0.6498 -1.1866 + 3123TIP3 OH228237 3.411 5.283 1.805 0.3313 -0.3525 0.4517 + 3123TIP3 H128238 3.504 5.261 1.817 0.6292 0.1286 -0.8899 + 3123TIP3 H228239 3.383 5.229 1.732 -0.0837 0.4902 -0.0216 + 3124TIP3 OH228240 5.630 3.312 2.159 0.5928 0.2379 -0.2440 + 3124TIP3 H128241 5.658 3.260 2.235 0.1734 -0.0524 -0.2833 + 3124TIP3 H228242 5.601 3.247 2.095 -0.9848 0.5399 0.1150 + 3125TIP3 OH228243 2.158 4.166 0.998 0.3033 -0.0866 -0.6314 + 3125TIP3 H128244 2.140 4.073 1.010 -1.5509 -0.3258 -3.9446 + 3125TIP3 H228245 2.071 4.207 0.995 1.0615 1.7005 0.3239 + 3126TIP3 OH228246 3.979 4.205 1.587 0.5647 -0.6156 0.5756 + 3126TIP3 H128247 3.949 4.206 1.496 0.8633 -1.3770 0.4621 + 3126TIP3 H228248 3.957 4.118 1.619 1.4349 -0.7356 0.8883 + 3127TIP3 OH228249 3.236 0.912 0.349 -0.8410 -0.3882 0.6885 + 3127TIP3 H128250 3.204 0.964 0.274 -1.3723 0.5810 1.5582 + 3127TIP3 H228251 3.295 0.848 0.310 -0.8180 0.3362 -0.5306 + 3128TIP3 OH228252 5.109 2.092 8.090 -0.3394 0.4918 -0.1153 + 3128TIP3 H128253 5.200 2.083 8.061 -0.7232 -1.0418 -0.9493 + 3128TIP3 H228254 5.114 2.091 8.186 0.5294 0.6033 -0.1530 + 3129TIP3 OH228255 3.246 3.780 1.133 0.5547 -0.2812 0.3015 + 3129TIP3 H128256 3.189 3.705 1.151 1.9019 -1.0870 1.4477 + 3129TIP3 H228257 3.303 3.750 1.063 -0.5255 0.5981 -0.9925 + 3130TIP3 OH228258 1.342 1.302 8.258 0.6393 0.5953 0.1645 + 3130TIP3 H128259 1.365 1.270 8.345 2.2391 -1.9986 -1.0885 + 3130TIP3 H228260 1.415 1.274 8.202 -1.3813 0.1207 -2.4428 + 3131TIP3 OH228261 2.046 2.873 9.063 -0.4857 0.5301 0.0333 + 3131TIP3 H128262 2.086 2.840 9.143 0.5955 0.8650 -0.3481 + 3131TIP3 H228263 2.039 2.968 9.077 2.2272 1.0264 -1.2523 + 3132TIP3 OH228264 2.093 1.626 8.613 -0.6921 0.0776 -0.2579 + 3132TIP3 H128265 2.025 1.607 8.549 -0.4612 -1.2936 -0.1282 + 3132TIP3 H228266 2.059 1.589 8.695 -0.0367 -0.1331 -0.0781 + 3133TIP3 OH228267 3.442 4.268 8.219 0.0173 -0.1558 -0.3753 + 3133TIP3 H128268 3.434 4.178 8.250 0.1283 0.3591 1.2128 + 3133TIP3 H228269 3.417 4.322 8.294 -0.1089 1.1447 -1.3185 + 3134TIP3 OH228270 6.099 6.486 9.746 0.3785 -0.0244 0.1737 + 3134TIP3 H128271 6.149 6.546 9.802 -0.3686 -0.0028 0.8362 + 3134TIP3 H228272 6.019 6.469 9.795 -0.3512 0.0762 -0.9570 + 3135TIP3 OH228273 4.838 2.532 0.598 0.3748 0.6253 0.4988 + 3135TIP3 H128274 4.909 2.513 0.537 -0.7193 0.1604 -0.6650 + 3135TIP3 H228275 4.759 2.502 0.553 -0.6127 1.5305 1.5805 + 3136TIP3 OH228276 3.352 3.283 8.502 0.7664 0.0430 0.3932 + 3136TIP3 H128277 3.343 3.199 8.457 -1.8175 1.1464 -1.3647 + 3136TIP3 H228278 3.422 3.327 8.454 1.3298 -0.6144 0.5800 + 3137TIP3 OH228279 3.870 3.441 1.615 0.3976 0.0641 -0.5435 + 3137TIP3 H128280 3.794 3.433 1.673 -0.2912 -0.9946 -1.5547 + 3137TIP3 H228281 3.945 3.430 1.673 -0.3026 -2.8465 -0.0447 + 3138TIP3 OH228282 0.820 6.471 0.302 0.0970 0.4099 0.1880 + 3138TIP3 H128283 0.855 6.531 0.236 0.5003 0.0629 0.0806 + 3138TIP3 H228284 0.898 6.430 0.341 -0.1436 0.4687 0.7464 + 3139TIP3 OH228285 1.624 1.183 9.655 -0.1397 0.0454 0.3535 + 3139TIP3 H128286 1.574 1.261 9.682 0.8789 0.8509 -0.0503 + 3139TIP3 H228287 1.621 1.126 9.732 -0.0927 0.8881 0.9996 + 3140TIP3 OH228288 5.253 2.314 9.292 -0.2612 0.9482 0.2535 + 3140TIP3 H128289 5.283 2.356 9.212 0.8833 0.8951 0.6372 + 3140TIP3 H228290 5.329 2.317 9.351 0.2382 -2.4458 0.0166 + 3141TIP3 OH228291 1.945 4.967 2.100 -0.2203 0.2837 0.4995 + 3141TIP3 H128292 1.957 4.881 2.139 -0.4298 -0.0340 -0.1333 + 3141TIP3 H228293 1.958 4.953 2.007 -3.4408 0.2884 -0.0482 + 3142TIP3 OH228294 1.463 1.428 8.925 0.1889 -0.1377 -0.3047 + 3142TIP3 H128295 1.542 1.466 8.965 -0.4128 -0.4188 1.1803 + 3142TIP3 H228296 1.477 1.334 8.930 -0.3567 -0.1936 0.2119 + 3143TIP3 OH228297 6.681 5.521 1.869 0.1655 -0.0649 -0.5324 + 3143TIP3 H128298 6.632 5.525 1.951 -0.9982 -0.7839 -1.1730 + 3143TIP3 H228299 6.719 5.433 1.869 1.1782 0.3580 -0.2140 + 3144TIP3 OH228300 1.152 1.146 7.717 0.5394 -0.1114 -0.0445 + 3144TIP3 H128301 1.141 1.175 7.808 -0.2191 -0.2052 -0.0988 + 3144TIP3 H228302 1.232 1.093 7.718 1.1298 0.7772 0.3454 + 3145TIP3 OH228303 5.735 5.013 2.087 0.0642 0.0860 0.0319 + 3145TIP3 H128304 5.803 5.075 2.112 -0.3895 0.6140 -0.0302 + 3145TIP3 H228305 5.745 4.940 2.148 0.7200 0.1311 -0.0124 + 3146TIP3 OH228306 4.214 1.007 9.319 0.1479 0.1591 -0.1696 + 3146TIP3 H128307 4.165 1.085 9.293 -2.5352 -1.7728 -1.4200 + 3146TIP3 H228308 4.261 0.980 9.240 -0.4431 -0.5022 -0.3047 + 3147TIP3 OH228309 1.777 0.228 9.829 -0.2013 0.0039 -0.5161 + 3147TIP3 H128310 1.684 0.241 9.848 -0.9919 -1.7060 -2.7286 + 3147TIP3 H228311 1.795 0.287 9.755 0.2413 -0.2892 -0.6486 + 3148TIP3 OH228312 5.260 1.812 2.784 0.7877 -0.3548 0.8023 + 3148TIP3 H128313 5.287 1.900 2.812 1.1282 -0.1127 -0.2275 + 3148TIP3 H228314 5.333 1.755 2.809 1.0463 -0.1586 0.5100 + 3149TIP3 OH228315 1.177 5.445 9.630 -0.3362 0.2600 -0.2695 + 3149TIP3 H128316 1.176 5.516 9.566 0.6633 -0.9984 -1.7360 + 3149TIP3 H228317 1.230 5.377 9.590 -1.1359 -1.2714 1.1624 + 3150TIP3 OH228318 5.946 1.303 8.041 -0.3374 0.0553 -0.1689 + 3150TIP3 H128319 5.948 1.216 8.000 2.9646 0.1034 -0.3501 + 3150TIP3 H228320 5.934 1.364 7.968 0.9256 -0.1099 -0.5392 + 3151TIP3 OH228321 3.386 5.393 8.466 -0.1797 0.3049 0.9515 + 3151TIP3 H128322 3.315 5.440 8.510 -0.2236 0.5821 0.5907 + 3151TIP3 H228323 3.386 5.427 8.377 -0.7969 -1.0508 0.4176 + 3152TIP3 OH228324 1.185 1.859 2.507 -0.1816 -0.0913 -0.5410 + 3152TIP3 H128325 1.133 1.870 2.587 1.0187 -1.6795 0.5078 + 3152TIP3 H228326 1.270 1.896 2.529 0.1693 -0.5792 -1.0811 + 3153TIP3 OH228327 2.636 4.118 2.251 0.1247 0.0644 -0.3211 + 3153TIP3 H128328 2.678 4.154 2.329 -0.0075 1.9131 -1.0517 + 3153TIP3 H228329 2.570 4.057 2.286 1.1687 -0.4170 0.9276 + 3154TIP3 OH228330 1.343 1.904 8.327 0.4788 0.2693 -0.2278 + 3154TIP3 H128331 1.424 1.852 8.323 0.0938 -0.5118 1.3502 + 3154TIP3 H228332 1.374 1.995 8.330 1.3436 -0.0241 0.6179 + 3155TIP3 OH228333 1.075 5.985 0.938 -0.2290 0.1270 0.3864 + 3155TIP3 H128334 1.012 6.046 0.977 -0.5237 0.2425 -0.2514 + 3155TIP3 H228335 1.156 6.000 0.985 -0.5732 0.2710 0.9417 + 3156TIP3 OH228336 4.453 5.718 0.993 -0.0437 -0.4415 0.0843 + 3156TIP3 H128337 4.492 5.631 0.981 -0.0881 -0.5159 0.4784 + 3156TIP3 H228338 4.494 5.752 1.073 -0.9938 -0.6356 0.6648 + 3157TIP3 OH228339 2.572 3.327 9.699 0.3201 0.3092 0.1945 + 3157TIP3 H128340 2.634 3.254 9.707 -0.9547 -0.7726 0.7116 + 3157TIP3 H228341 2.560 3.337 9.604 1.9177 1.1150 0.0618 + 3158TIP3 OH228342 0.163 5.276 7.257 0.5397 0.2302 0.3294 + 3158TIP3 H128343 0.225 5.218 7.214 0.6232 0.8402 -0.4068 + 3158TIP3 H228344 0.214 5.354 7.279 -0.0185 0.8604 -0.5482 + 3159TIP3 OH228345 6.554 5.965 9.719 0.2412 0.7793 0.5714 + 3159TIP3 H128346 6.509 6.003 9.795 2.1469 2.3979 0.9785 + 3159TIP3 H228347 6.484 5.943 9.658 -1.2311 1.0478 2.0948 + 3160TIP3 OH228348 0.830 2.645 1.963 -0.1679 -0.4783 -0.6823 + 3160TIP3 H128349 0.853 2.731 1.926 -1.0630 -0.4831 -1.2779 + 3160TIP3 H228350 0.741 2.628 1.930 -0.8088 -0.7097 1.0646 + 3161TIP3 OH228351 3.911 6.224 8.981 -0.3964 -0.6247 0.4572 + 3161TIP3 H128352 3.930 6.199 8.890 -1.6363 -1.2717 0.3545 + 3161TIP3 H228353 3.868 6.147 9.018 -2.2114 0.5129 0.8317 + 3162TIP3 OH228354 3.724 5.945 6.841 -0.7228 -0.6652 -0.2570 + 3162TIP3 H128355 3.811 5.951 6.882 -0.6593 -0.7830 -0.3735 + 3162TIP3 H228356 3.663 5.948 6.915 -0.7145 1.5548 -0.2986 + 3163TIP3 OH228357 2.294 6.399 2.549 -0.2433 0.4761 0.6253 + 3163TIP3 H128358 2.229 6.431 2.611 -0.2717 0.1536 0.7622 + 3163TIP3 H228359 2.366 6.462 2.556 -0.7361 1.0950 0.1275 + 3164TIP3 OH228360 5.482 4.758 2.914 -0.3650 -0.4145 0.2789 + 3164TIP3 H128361 5.573 4.787 2.915 -0.1183 -1.1252 2.0341 + 3164TIP3 H228362 5.440 4.809 2.982 -1.3936 0.1452 -0.7455 + 3165TIP3 OH228363 3.777 2.443 1.836 0.2806 0.6916 0.0011 + 3165TIP3 H128364 3.803 2.352 1.820 -1.1307 0.5388 -1.6652 + 3165TIP3 H228365 3.692 2.437 1.879 -0.7181 1.1731 -1.7887 + 3166TIP3 OH228366 4.845 5.307 7.036 0.5860 0.0902 -0.2780 + 3166TIP3 H128367 4.935 5.284 7.015 0.0234 -1.7096 -0.9762 + 3166TIP3 H228368 4.796 5.286 6.956 -0.6082 -0.0996 0.4730 + 3167TIP3 OH228369 5.818 2.002 8.579 0.5191 -0.3144 -0.3164 + 3167TIP3 H128370 5.771 2.000 8.496 0.5655 2.4111 -0.4994 + 3167TIP3 H228371 5.909 1.984 8.555 0.0862 -2.8799 -0.3204 + 3168TIP3 OH228372 4.664 3.686 8.312 0.0023 -0.0959 0.2112 + 3168TIP3 H128373 4.578 3.647 8.294 -0.5152 0.6984 0.9102 + 3168TIP3 H228374 4.724 3.638 8.255 -0.6675 -1.6593 0.7793 + 3169TIP3 OH228375 2.896 2.264 0.671 -0.1430 -0.6065 -0.2757 + 3169TIP3 H128376 2.906 2.341 0.728 -1.9145 0.0918 -0.8258 + 3169TIP3 H228377 2.908 2.189 0.729 1.6873 0.0540 0.2674 + 3170TIP3 OH228378 3.115 2.475 9.992 0.3023 -0.0402 -0.0011 + 3170TIP3 H128379 3.202 2.446 10.018 -0.0149 -0.6122 0.4635 + 3170TIP3 H228380 3.061 2.396 9.998 -0.6511 0.6794 1.5114 + 3171TIP3 OH228381 2.585 5.736 9.073 -0.1280 0.0501 -0.0018 + 3171TIP3 H128382 2.607 5.646 9.049 0.4756 0.3873 -0.7626 + 3171TIP3 H228383 2.616 5.746 9.163 -2.1527 -1.1558 0.8976 + 3172TIP3 OH228384 5.672 3.263 7.623 0.3700 0.2372 0.4395 + 3172TIP3 H128385 5.598 3.253 7.564 -0.3949 2.8500 0.8166 + 3172TIP3 H228386 5.748 3.270 7.564 -0.3259 2.3684 -0.3108 + 3173TIP3 OH228387 0.686 0.984 9.296 0.0695 0.5160 -0.4405 + 3173TIP3 H128388 0.677 1.075 9.268 1.1780 0.6642 -0.3811 + 3173TIP3 H228389 0.750 0.947 9.235 1.0217 0.3056 0.6487 + 3174TIP3 OH228390 3.733 3.485 3.268 0.3740 0.2626 -0.2623 + 3174TIP3 H128391 3.699 3.567 3.233 -1.3675 -0.0552 0.5871 + 3174TIP3 H228392 3.657 3.442 3.306 1.2782 -1.7095 -0.5827 + 3175TIP3 OH228393 2.408 6.009 1.916 -0.0425 0.4216 0.2130 + 3175TIP3 H128394 2.345 6.074 1.884 1.4876 1.3645 -1.0715 + 3175TIP3 H228395 2.363 5.925 1.908 -1.5483 1.1808 0.5089 + 3176TIP3 OH228396 4.590 3.041 7.988 0.7774 -0.5627 -0.0982 + 3176TIP3 H128397 4.507 3.046 8.035 0.4575 -0.6389 -0.6475 + 3176TIP3 H228398 4.649 3.099 8.037 0.2384 -0.0535 -0.0417 + 3177TIP3 OH228399 5.963 2.378 9.516 0.2411 -0.3657 -0.2301 + 3177TIP3 H128400 5.955 2.305 9.576 -0.4939 0.4651 0.7171 + 3177TIP3 H228401 6.001 2.340 9.437 1.6528 -1.3984 0.8931 + 3178TIP3 OH228402 1.532 3.059 0.755 0.4424 -0.8921 -0.0231 + 3178TIP3 H128403 1.451 3.100 0.785 1.1679 -0.0422 0.8373 + 3178TIP3 H228404 1.554 2.997 0.825 1.3316 -0.0073 0.5064 + 3179TIP3 OH228405 2.425 4.505 8.766 0.4332 -0.1084 -0.1046 + 3179TIP3 H128406 2.345 4.546 8.732 -0.7078 -0.6505 1.7716 + 3179TIP3 H228407 2.437 4.543 8.853 0.7168 -1.9243 0.7043 + 3180TIP3 OH228408 2.964 3.669 8.633 -0.3886 -0.0600 -0.2672 + 3180TIP3 H128409 3.036 3.731 8.616 -1.0175 0.4189 -1.3423 + 3180TIP3 H228410 3.008 3.587 8.657 0.5650 -0.0245 -1.7465 + 3181TIP3 OH228411 5.229 2.086 8.821 -0.7340 -0.1480 -0.1995 + 3181TIP3 H128412 5.271 2.128 8.896 0.2547 -1.5085 0.0550 + 3181TIP3 H228413 5.159 2.033 8.859 -0.4049 -0.6274 -0.2510 + 3182TIP3 OH228414 1.912 3.076 3.121 0.2447 0.6949 -0.6519 + 3182TIP3 H128415 1.920 3.100 3.029 1.2495 -2.2403 -1.4552 + 3182TIP3 H228416 1.823 3.042 3.130 1.2090 -2.4719 -1.6249 + 3183TIP3 OH228417 3.763 3.404 0.225 -0.2597 -0.0792 0.3044 + 3183TIP3 H128418 3.743 3.314 0.200 -0.7228 0.0529 0.1985 + 3183TIP3 H228419 3.730 3.412 0.315 1.7400 -0.6713 1.1650 + 3184TIP3 OH228420 3.871 1.737 2.394 -0.3603 -0.1804 0.5049 + 3184TIP3 H128421 3.867 1.672 2.464 0.0464 0.6141 1.2763 + 3184TIP3 H228422 3.898 1.818 2.437 -0.2066 0.3502 -0.5506 + 3185TIP3 OH228423 2.591 4.586 1.174 0.2489 -0.4693 -0.6212 + 3185TIP3 H128424 2.518 4.549 1.222 -0.1348 1.8259 0.6958 + 3185TIP3 H228425 2.554 4.613 1.090 -0.5770 0.9746 0.1572 + 3186TIP3 OH228426 3.198 3.996 1.462 -0.4278 0.3243 0.6920 + 3186TIP3 H128427 3.234 3.960 1.543 -0.0713 0.4813 0.6054 + 3186TIP3 H228428 3.137 3.929 1.431 1.1030 -0.7551 -0.1002 + 3187TIP3 OH228429 2.828 3.586 2.774 -0.0842 0.4484 -1.1901 + 3187TIP3 H128430 2.815 3.542 2.858 2.1899 1.2544 -0.3429 + 3187TIP3 H228431 2.785 3.529 2.710 1.3292 -2.1779 0.0607 + 3188TIP3 OH228432 4.711 1.326 1.946 0.2134 0.3703 -0.0102 + 3188TIP3 H128433 4.798 1.346 1.910 0.3251 0.6251 0.3887 + 3188TIP3 H228434 4.663 1.409 1.941 -0.4572 -0.0768 -1.4320 + 3189TIP3 OH228435 3.756 0.292 7.859 0.6096 -0.3798 -0.3415 + 3189TIP3 H128436 3.764 0.311 7.765 3.6098 0.1987 -0.0554 + 3189TIP3 H228437 3.844 0.268 7.886 -0.2485 -0.8403 2.3035 + 3190TIP3 OH228438 0.710 5.297 7.665 0.0630 -0.2579 0.1913 + 3190TIP3 H128439 0.673 5.384 7.653 2.4156 0.4617 -3.6113 + 3190TIP3 H228440 0.674 5.245 7.593 3.4630 -0.4466 -1.6067 + 3191TIP3 OH228441 5.949 4.882 3.750 0.1427 -0.3235 -0.1443 + 3191TIP3 H128442 5.949 4.793 3.783 -0.2145 0.0236 0.8446 + 3191TIP3 H228443 5.985 4.876 3.661 2.9537 -1.0358 0.9513 + 3192TIP3 OH228444 1.543 5.137 8.127 -0.6539 -0.1080 -0.2490 + 3192TIP3 H128445 1.563 5.178 8.043 3.8943 2.6869 1.8000 + 3192TIP3 H228446 1.472 5.189 8.164 0.9595 2.2138 -0.2433 + 3193TIP3 OH228447 0.070 6.597 8.099 -0.2596 -0.6429 -0.3467 + 3193TIP3 H128448 0.107 6.514 8.070 0.6074 -0.2401 -0.4059 + 3193TIP3 H228449 0.140 6.641 8.146 -0.6722 0.1080 -0.4071 + 3194TIP3 OH228450 1.780 3.058 0.145 0.2853 0.5117 0.1479 + 3194TIP3 H128451 1.805 3.109 0.222 -1.3335 -0.2055 1.2101 + 3194TIP3 H228452 1.806 2.968 0.166 1.6477 0.6004 -1.0215 + 3195TIP3 OH228453 3.910 0.345 2.849 -0.9573 -0.5060 0.1454 + 3195TIP3 H128454 3.823 0.309 2.864 -0.2647 -2.3107 0.0209 + 3195TIP3 H228455 3.938 0.309 2.765 0.5262 -1.2489 0.9139 + 3196TIP3 OH228456 6.417 3.711 0.775 0.0260 0.3670 0.1059 + 3196TIP3 H128457 6.502 3.726 0.816 0.6944 -0.1505 -1.0629 + 3196TIP3 H228458 6.394 3.622 0.799 -0.1605 0.4882 0.3767 + 3197TIP3 OH228459 5.129 5.609 0.268 0.2229 0.5869 -0.1621 + 3197TIP3 H128460 5.073 5.659 0.328 1.2194 -1.0111 2.2418 + 3197TIP3 H228461 5.204 5.667 0.251 -0.5214 1.4230 -0.7038 + 3198TIP3 OH228462 4.926 1.906 8.142 0.4158 -0.1982 0.5579 + 3198TIP3 H128463 4.979 1.978 8.108 0.5567 0.7581 2.6650 + 3198TIP3 H228464 4.979 1.867 8.211 -1.3567 0.5242 2.4392 + 3199TIP3 OH228465 6.381 2.983 0.273 -0.0564 0.1590 -0.1254 + 3199TIP3 H128466 6.362 3.049 0.339 -2.1380 -1.2480 0.7897 + 3199TIP3 H228467 6.388 3.032 0.191 0.5855 1.7051 0.8109 + 3200TIP3 OH228468 0.158 4.745 8.229 -0.4462 -0.3013 -0.4345 + 3200TIP3 H128469 0.217 4.797 8.175 0.5305 0.6613 1.4613 + 3200TIP3 H228470 0.119 4.808 8.289 -1.8168 -1.2743 -0.2518 + 3201TIP3 OH228471 1.018 5.408 8.959 -0.4924 -0.0010 0.2093 + 3201TIP3 H128472 0.930 5.378 8.938 -0.7302 0.5041 0.4593 + 3201TIP3 H228473 1.043 5.360 9.038 -0.5917 -0.0506 0.2094 + 3202TIP3 OH228474 4.901 0.430 9.721 0.2587 -0.9386 0.0294 + 3202TIP3 H128475 4.939 0.495 9.780 0.6544 -1.3765 0.2722 + 3202TIP3 H228476 4.848 0.480 9.660 0.4803 -0.4012 0.2734 + 3203TIP3 OH228477 5.876 0.269 1.210 -0.2364 -0.0061 -0.0564 + 3203TIP3 H128478 5.945 0.238 1.270 -0.5396 0.4774 0.5575 + 3203TIP3 H228479 5.923 0.321 1.145 0.2563 -1.5460 -0.9801 + 3204TIP3 OH228480 5.588 5.777 9.621 0.6271 0.4080 0.3351 + 3204TIP3 H128481 5.664 5.740 9.666 -0.2890 1.4579 2.9218 + 3204TIP3 H228482 5.518 5.714 9.634 0.1107 1.1454 1.2279 + 3205TIP3 OH228483 1.236 0.061 8.048 -0.1454 -0.4990 0.1476 + 3205TIP3 H128484 1.181 0.063 8.127 1.8265 1.3570 1.6198 + 3205TIP3 H228485 1.310 0.004 8.072 0.8040 0.6042 -0.0655 + 3206TIP3 OH228486 1.012 0.927 7.655 -0.4509 0.1974 -0.1177 + 3206TIP3 H128487 1.019 0.852 7.715 3.5527 -0.1227 -0.7572 + 3206TIP3 H228488 1.055 0.999 7.702 2.1362 0.1225 -2.1803 + 3207TIP3 OH228489 6.136 3.979 0.533 0.2331 0.1827 -0.8136 + 3207TIP3 H128490 6.196 3.957 0.604 -0.0634 0.5263 -0.4575 + 3207TIP3 H228491 6.154 4.071 0.513 -1.0824 0.6878 0.1970 + 3208TIP3 OH228492 4.167 3.644 9.411 0.2847 -0.3052 -0.2882 + 3208TIP3 H128493 4.197 3.688 9.331 -0.7566 0.5106 -0.2598 + 3208TIP3 H228494 4.137 3.558 9.381 -0.5986 0.1908 -0.8801 + 3209TIP3 OH228495 2.550 5.102 0.562 -0.5445 -0.7560 0.2571 + 3209TIP3 H128496 2.523 5.173 0.503 -1.1152 -0.0814 1.2997 + 3209TIP3 H228497 2.517 5.128 0.647 0.8183 -1.3914 1.0203 + 3210TIP3 OH228498 3.848 6.261 2.515 0.1714 0.1087 0.2714 + 3210TIP3 H128499 3.782 6.318 2.553 -0.6444 -0.9141 0.4433 + 3210TIP3 H228500 3.810 6.173 2.522 1.4068 -0.4619 0.0753 + 3211TIP3 OH228501 2.455 0.181 8.811 -0.3625 -0.1563 0.6147 + 3211TIP3 H128502 2.477 0.156 8.722 -1.6630 -1.4779 0.6276 + 3211TIP3 H228503 2.537 0.215 8.847 -0.3238 2.6936 -1.7819 + 3212TIP3 OH228504 5.668 4.433 1.808 -0.6951 -0.0667 -0.3437 + 3212TIP3 H128505 5.734 4.365 1.824 -1.0384 -0.2915 0.1162 + 3212TIP3 H228506 5.584 4.387 1.811 -0.9691 0.4670 0.5542 + 3213TIP3 OH228507 6.217 1.827 2.445 -0.6040 0.4691 -0.5137 + 3213TIP3 H128508 6.225 1.921 2.458 -0.9973 0.6670 -1.5768 + 3213TIP3 H228509 6.185 1.793 2.528 -2.3681 1.5297 -0.7203 + 3214TIP3 OH228510 4.886 6.019 0.565 0.1329 -0.4420 0.0309 + 3214TIP3 H128511 4.855 6.109 0.569 1.6128 0.1931 -1.4632 + 3214TIP3 H228512 4.912 5.998 0.655 3.2956 2.0094 -0.1372 + 3215TIP3 OH228513 6.160 4.914 9.824 0.3062 -0.2445 0.2796 + 3215TIP3 H128514 6.076 4.940 9.863 0.3647 -0.1583 0.3482 + 3215TIP3 H228515 6.188 4.838 9.875 2.0839 1.8728 2.7087 + 3216TIP3 OH228516 2.886 3.530 2.427 0.2925 0.2996 -0.3875 + 3216TIP3 H128517 2.940 3.605 2.451 0.4762 -0.0209 0.2181 + 3216TIP3 H228518 2.948 3.459 2.412 0.1392 0.3234 -1.2160 + 3217TIP3 OH228519 1.761 6.479 7.783 -0.1960 -0.3044 -0.2673 + 3217TIP3 H128520 1.681 6.426 7.784 -0.8477 0.6584 0.1439 + 3217TIP3 H228521 1.786 6.484 7.691 -0.5175 -0.7514 -0.3809 + 3218TIP3 OH228522 6.370 0.584 1.793 0.3857 -0.0926 0.3172 + 3218TIP3 H128523 6.350 0.635 1.871 -0.9011 1.2391 -0.8219 + 3218TIP3 H228524 6.327 0.632 1.722 1.7717 -1.0832 -1.2584 + 3219TIP3 OH228525 0.825 4.911 7.665 0.4843 0.3853 0.1551 + 3219TIP3 H128526 0.849 4.823 7.636 2.5121 0.2072 2.0699 + 3219TIP3 H228527 0.831 4.964 7.586 1.1834 -0.8487 -0.6737 + 3220TIP3 OH228528 2.393 3.012 9.026 -0.0490 0.4983 -0.2499 + 3220TIP3 H128529 2.348 2.932 9.050 -2.3023 1.4565 -1.0053 + 3220TIP3 H228530 2.401 3.008 8.931 1.2691 0.4661 -0.1507 + 3221TIP3 OH228531 1.790 6.636 0.335 0.9441 -1.0761 0.0780 + 3221TIP3 H128532 1.712 6.667 0.290 -0.1806 -3.2994 0.3364 + 3221TIP3 H228533 1.854 6.622 0.265 0.8232 -0.0656 -0.2460 + 3222TIP3 OH228534 0.362 4.478 8.583 -0.3964 0.3139 0.7379 + 3222TIP3 H128535 0.430 4.417 8.612 1.1886 1.6904 0.0617 + 3222TIP3 H228536 0.367 4.551 8.645 0.3146 1.4490 -0.6079 + 3223TIP3 OH228537 1.466 6.518 8.975 0.5284 -0.0428 0.5919 + 3223TIP3 H128538 1.499 6.455 9.038 0.8266 -1.0855 -0.5724 + 3223TIP3 H228539 1.543 6.564 8.944 0.3488 0.6800 1.1875 + 3224TIP3 OH228540 1.177 2.684 0.377 -0.0108 0.3179 -0.0461 + 3224TIP3 H128541 1.182 2.777 0.398 0.5074 0.7117 -1.7747 + 3224TIP3 H228542 1.084 2.668 0.360 -0.6003 -0.2001 3.0525 + 3225TIP3 OH228543 3.574 1.287 2.174 -0.0830 -0.5872 0.3138 + 3225TIP3 H128544 3.591 1.289 2.080 0.8064 -0.8662 0.4558 + 3225TIP3 H228545 3.607 1.372 2.206 3.2071 -1.9282 0.9030 + 3226TIP3 OH228546 1.831 1.243 9.332 -0.3530 -0.2002 -0.3071 + 3226TIP3 H128547 1.776 1.181 9.285 -1.6998 0.5590 0.1909 + 3226TIP3 H228548 1.840 1.206 9.419 2.2502 -1.6714 -1.1117 + 3227TIP3 OH228549 5.872 2.700 9.558 0.3711 0.1236 -0.3014 + 3227TIP3 H128550 5.928 2.647 9.502 2.0271 0.8183 0.6212 + 3227TIP3 H228551 5.829 2.637 9.616 -0.5274 -0.4975 -1.5863 + 3228TIP3 OH228552 2.937 1.034 0.565 0.2922 -0.0793 0.1065 + 3228TIP3 H128553 2.883 1.039 0.644 -0.4826 0.6494 -0.4619 + 3228TIP3 H228554 3.015 0.986 0.594 -1.7208 -3.6374 0.3249 + 3229TIP3 OH228555 1.514 5.114 7.092 -0.9280 0.2180 0.6530 + 3229TIP3 H128556 1.491 5.021 7.095 1.2654 -0.3295 2.5870 + 3229TIP3 H228557 1.563 5.130 7.172 0.7707 2.5083 -0.7276 + 3230TIP3 OH228558 0.325 5.556 6.822 -0.0495 0.7625 0.4625 + 3230TIP3 H128559 0.274 5.588 6.896 0.1746 0.6508 0.6689 + 3230TIP3 H228560 0.304 5.615 6.750 -0.4799 0.7059 0.5404 + 3231TIP3 OH228561 2.401 3.056 8.740 0.0685 -0.5139 0.0511 + 3231TIP3 H128562 2.477 3.047 8.682 0.2399 0.9050 0.0188 + 3231TIP3 H228563 2.357 3.136 8.709 0.4670 0.5916 2.1741 + 3232TIP3 OH228564 4.737 4.498 6.677 -0.6495 -0.2622 -0.4481 + 3232TIP3 H128565 4.669 4.559 6.647 0.1745 0.6578 -0.4692 + 3232TIP3 H228566 4.711 4.414 6.640 -2.2063 -0.1021 0.1695 + 3233TIP3 OH228567 6.378 4.141 6.949 0.0060 0.0306 0.4387 + 3233TIP3 H128568 6.418 4.054 6.957 1.5920 0.8000 1.4579 + 3233TIP3 H228569 6.343 4.143 6.860 -2.9446 -2.7548 1.3430 + 3234TIP3 OH228570 2.021 1.947 1.878 -0.3278 -0.1203 -0.2509 + 3234TIP3 H128571 2.054 1.948 1.967 -1.2819 2.9310 0.1848 + 3234TIP3 H228572 1.954 2.015 1.876 -1.8190 -1.4848 -2.8033 + 3235TIP3 OH228573 6.601 1.012 0.420 0.4935 0.3470 -0.0172 + 3235TIP3 H128574 6.567 1.097 0.391 1.3941 0.4366 -0.8709 + 3235TIP3 H228575 6.543 0.949 0.377 1.3072 0.4993 -1.3910 + 3236TIP3 OH228576 5.778 0.903 8.888 -0.0444 0.2756 0.4320 + 3236TIP3 H128577 5.701 0.934 8.936 -0.4441 0.7492 -0.4718 + 3236TIP3 H228578 5.773 0.808 8.893 -1.2772 0.2690 -0.4682 + 3237TIP3 OH228579 4.192 6.123 7.116 0.3287 0.2344 0.1464 + 3237TIP3 H128580 4.217 6.035 7.088 -0.4880 0.1802 -0.4477 + 3237TIP3 H228581 4.136 6.156 7.046 -1.6645 0.1626 1.5774 + 3238TIP3 OH228582 1.985 0.657 9.953 -0.3625 -0.4421 -0.3628 + 3238TIP3 H128583 1.897 0.628 9.977 0.0831 -1.5908 -0.0029 + 3238TIP3 H228584 2.023 0.689 10.035 0.0087 -1.2234 -0.2207 + 3239TIP3 OH228585 3.482 2.874 7.570 0.0764 -0.2995 -0.0872 + 3239TIP3 H128586 3.398 2.920 7.560 -0.6789 -1.7771 -0.8367 + 3239TIP3 H228587 3.524 2.882 7.485 0.3523 -0.2006 0.0594 + 3240TIP3 OH228588 5.161 5.845 1.880 0.0709 0.3026 0.5217 + 3240TIP3 H128589 5.084 5.789 1.870 0.6190 -0.4583 0.4358 + 3240TIP3 H228590 5.151 5.885 1.967 -0.3914 0.1730 0.5282 + 3241TIP3 OH228591 0.212 5.416 1.042 0.2292 0.2198 -0.2205 + 3241TIP3 H128592 0.116 5.415 1.046 0.2452 1.5307 1.4746 + 3241TIP3 H228593 0.237 5.324 1.052 -0.8387 -0.2699 -1.6008 + 3242TIP3 OH228594 6.203 4.521 0.821 0.1381 0.6060 -0.3309 + 3242TIP3 H128595 6.203 4.612 0.793 1.1909 -0.1302 -3.1124 + 3242TIP3 H228596 6.112 4.493 0.813 -0.0950 1.2516 -0.0061 + 3243TIP3 OH228597 3.651 4.099 1.145 1.0349 0.4792 0.2567 + 3243TIP3 H128598 3.694 4.023 1.106 1.8234 1.1465 -0.2448 + 3243TIP3 H228599 3.558 4.077 1.148 1.0719 0.0348 -1.1878 + 3244TIP3 OH228600 6.507 2.743 1.070 -0.9301 -0.6543 -0.4359 + 3244TIP3 H128601 6.479 2.722 1.159 1.7050 -0.7331 0.4661 + 3244TIP3 H228602 6.456 2.821 1.047 -1.6649 -0.6164 1.1544 + 3245TIP3 OH228603 1.535 1.356 1.109 0.0696 -0.1226 -0.1958 + 3245TIP3 H128604 1.564 1.329 1.022 0.1280 -0.4125 -0.0880 + 3245TIP3 H228605 1.607 1.333 1.167 -1.2284 -2.9677 0.4340 + 3246TIP3 OH228606 3.365 1.125 9.576 0.6710 -0.0935 0.5289 + 3246TIP3 H128607 3.374 1.131 9.481 -3.3712 0.4507 -0.0236 + 3246TIP3 H228608 3.389 1.035 9.597 -1.3855 -1.2441 -1.5928 + 3247TIP3 OH228609 4.839 0.172 9.724 -0.2456 -0.1016 -0.3239 + 3247TIP3 H128610 4.860 0.265 9.717 0.1094 0.0370 1.8933 + 3247TIP3 H228611 4.752 0.164 9.684 -0.0095 1.0402 -1.1262 + 3248TIP3 OH228612 2.911 5.615 6.989 -0.2857 -0.4517 0.6346 + 3248TIP3 H128613 2.902 5.683 7.057 -0.7772 0.1842 -0.0520 + 3248TIP3 H228614 2.831 5.622 6.937 -0.0133 -1.0791 0.1189 + 3249TIP3 OH228615 6.129 1.325 8.868 0.1928 0.0831 -0.3532 + 3249TIP3 H128616 6.081 1.244 8.886 2.6285 -1.1714 1.1434 + 3249TIP3 H228617 6.140 1.365 8.954 -0.5380 1.8141 -1.0180 + 3250TIP3 OH228618 5.044 3.933 7.432 0.8905 0.0536 -0.2261 + 3250TIP3 H128619 5.082 3.845 7.438 1.7988 0.4885 0.8172 + 3250TIP3 H228620 5.095 3.976 7.364 3.2172 1.0173 1.9585 + 3251TIP3 OH228621 3.810 5.725 6.592 -0.0537 0.0181 0.0176 + 3251TIP3 H128622 3.813 5.672 6.513 -3.2051 1.0894 -1.0092 + 3251TIP3 H228623 3.759 5.673 6.654 -0.9541 0.7275 -0.0981 + 3252TIP3 OH228624 5.391 1.238 8.347 -0.1644 -0.0829 -0.1611 + 3252TIP3 H128625 5.431 1.305 8.402 -0.6926 -0.1340 0.3031 + 3252TIP3 H228626 5.385 1.161 8.404 0.1285 -0.4256 -0.5831 + 3253TIP3 OH228627 4.262 5.551 0.536 0.1023 0.6301 -0.4182 + 3253TIP3 H128628 4.313 5.537 0.616 2.5901 -0.7903 -2.1409 + 3253TIP3 H228629 4.171 5.550 0.566 0.7938 -2.1793 2.1509 + 3254TIP3 OH228630 4.739 3.050 8.400 0.2200 -0.7622 0.3573 + 3254TIP3 H128631 4.830 3.023 8.389 0.4282 0.2164 -0.4499 + 3254TIP3 H228632 4.739 3.106 8.477 0.5239 0.1584 -0.2966 + 3255TIP3 OH228633 4.977 0.432 9.460 0.1338 0.6401 -0.3492 + 3255TIP3 H128634 5.055 0.486 9.474 -0.1466 1.5192 -2.0274 + 3255TIP3 H228635 4.951 0.405 9.549 2.7307 -0.2887 0.2108 + 3256TIP3 OH228636 4.259 1.292 1.994 -0.5642 0.3786 -0.1622 + 3256TIP3 H128637 4.334 1.257 2.043 -2.2637 -0.2802 2.0936 + 3256TIP3 H228638 4.264 1.386 2.006 -0.9328 0.2295 1.3032 + 3257TIP3 OH228639 2.793 3.954 0.288 -0.0199 0.2361 -0.4553 + 3257TIP3 H128640 2.762 4.026 0.343 -1.6762 -0.1316 -0.8480 + 3257TIP3 H228641 2.882 3.979 0.263 -0.3966 1.9271 -0.2290 + 3258TIP3 OH228642 4.677 2.322 0.808 -0.3654 -0.1626 -0.0529 + 3258TIP3 H128643 4.644 2.379 0.738 -0.5551 0.6488 0.6759 + 3258TIP3 H228644 4.599 2.297 0.857 -0.3032 -1.2174 -0.4735 + 3259TIP3 OH228645 3.327 2.637 7.649 0.7056 -0.7913 -0.3386 + 3259TIP3 H128646 3.348 2.599 7.563 -1.5582 -0.9819 -0.8912 + 3259TIP3 H228647 3.389 2.709 7.660 0.2670 0.0671 -2.7730 + 3260TIP3 OH228648 3.576 2.940 9.946 -0.2101 0.1450 0.6875 + 3260TIP3 H128649 3.494 2.979 9.974 0.3259 0.5312 1.7745 + 3260TIP3 H228650 3.565 2.846 9.961 0.2727 0.3821 2.8653 + 3261TIP3 OH228651 6.111 2.150 7.098 0.2066 0.2382 0.6173 + 3261TIP3 H128652 6.024 2.187 7.085 -0.3071 0.5686 4.0979 + 3261TIP3 H228653 6.132 2.170 7.189 2.7419 -2.3280 0.7212 + 3262TIP3 OH228654 5.198 4.524 6.974 0.4186 -0.0497 0.5388 + 3262TIP3 H128655 5.195 4.443 6.923 1.4368 0.7683 -0.8878 + 3262TIP3 H228656 5.213 4.593 6.909 -1.0813 1.3941 1.6315 + 3263TIP3 OH228657 0.356 6.233 0.977 0.8234 -0.2470 0.3277 + 3263TIP3 H128658 0.391 6.146 0.994 1.7895 -0.1130 -0.8473 + 3263TIP3 H228659 0.430 6.293 0.991 0.7387 0.1700 -0.8565 + 3264TIP3 OH228660 2.495 3.066 8.386 0.3649 0.2896 -0.4983 + 3264TIP3 H128661 2.413 3.022 8.410 1.0701 -0.3566 0.8482 + 3264TIP3 H228662 2.556 3.043 8.456 1.8000 0.4928 -1.6260 + 3265TIP3 OH228663 3.230 3.777 8.569 -0.2726 0.0220 -0.2193 + 3265TIP3 H128664 3.208 3.870 8.572 -1.8859 -0.2285 -1.9901 + 3265TIP3 H228665 3.325 3.775 8.556 0.0670 1.3413 1.7276 + 3266TIP3 OH228666 0.120 2.434 9.253 0.2224 -0.0137 -0.7238 + 3266TIP3 H128667 0.200 2.481 9.275 0.0518 -0.0481 -0.0125 + 3266TIP3 H228668 0.079 2.486 9.184 1.2502 -0.4109 -1.6628 + 3267TIP3 OH228669 3.608 2.608 8.194 -0.7177 -0.2157 -0.3415 + 3267TIP3 H128670 3.645 2.676 8.250 -0.5755 0.2823 -1.0215 + 3267TIP3 H228671 3.657 2.616 8.112 -1.1984 -0.6629 -0.6763 + 3268TIP3 OH228672 5.694 2.582 0.261 -0.3554 -0.3136 -0.0031 + 3268TIP3 H128673 5.737 2.637 0.195 1.4826 -0.0170 1.3396 + 3268TIP3 H228674 5.622 2.636 0.293 -0.9443 -0.2542 -1.3834 + 3269TIP3 OH228675 4.850 0.131 8.698 0.1388 -0.2324 0.4938 + 3269TIP3 H128676 4.940 0.105 8.715 0.9879 0.9788 -1.7567 + 3269TIP3 H228677 4.850 0.226 8.707 -0.6379 -0.1061 -0.6497 + 3270TIP3 OH228678 0.002 1.273 1.305 -0.4541 0.2599 -0.0120 + 3270TIP3 H128679 -0.011 1.189 1.260 -0.4345 -0.5501 1.4190 + 3270TIP3 H228680 -0.031 1.339 1.244 1.2525 -0.5839 -1.9696 + 3271TIP3 OH228681 5.513 5.482 9.688 -0.1117 0.0858 0.3826 + 3271TIP3 H128682 5.524 5.493 9.594 0.7004 -0.2231 0.4354 + 3271TIP3 H228683 5.430 5.434 9.698 -0.4896 0.6310 -0.1398 + 3272TIP3 OH228684 6.683 3.960 8.801 0.2676 0.0984 -0.3251 + 3272TIP3 H128685 6.667 3.897 8.872 1.3440 2.2157 1.9084 + 3272TIP3 H228686 6.764 3.930 8.760 0.6603 -0.0872 0.5788 + 3273TIP3 OH228687 5.966 2.770 8.125 -0.3488 0.6886 -0.1145 + 3273TIP3 H128688 5.953 2.838 8.191 0.2772 -1.0276 1.9133 + 3273TIP3 H228689 5.997 2.816 8.048 -1.2119 2.8169 0.7289 + 3274TIP3 OH228690 3.341 1.374 0.738 -0.0477 0.2872 0.7372 + 3274TIP3 H128691 3.279 1.445 0.752 -1.5886 -1.1041 1.3218 + 3274TIP3 H228692 3.410 1.388 0.803 -1.1219 0.4235 1.8891 + 3275TIP3 OH228693 3.067 1.555 9.914 -0.0500 0.4404 0.5664 + 3275TIP3 H128694 3.051 1.645 9.942 1.7154 0.8225 0.5095 + 3275TIP3 H228695 3.123 1.565 9.836 -0.6577 -0.6980 -0.0427 + 3276TIP3 OH228696 5.857 1.257 7.657 -0.1762 0.0522 0.2672 + 3276TIP3 H128697 5.860 1.310 7.577 -0.4673 -0.9526 -0.4225 + 3276TIP3 H228698 5.935 1.284 7.706 1.6371 -1.3236 -1.6761 + 3277TIP3 OH228699 6.556 2.145 0.128 -0.2873 0.2471 -0.0827 + 3277TIP3 H128700 6.494 2.086 0.171 1.7717 -0.4252 2.1561 + 3277TIP3 H228701 6.627 2.155 0.191 1.0749 2.3956 -1.8292 + 3278TIP3 OH228702 2.376 0.773 1.462 0.6575 0.4419 -0.4417 + 3278TIP3 H128703 2.375 0.733 1.549 0.3321 1.3323 -0.0192 + 3278TIP3 H228704 2.286 0.765 1.431 0.5152 1.0961 -0.2213 + 3279TIP3 OH228705 0.289 5.618 7.771 0.3092 -0.2266 0.6548 + 3279TIP3 H128706 0.324 5.706 7.788 -0.9541 0.0441 2.0099 + 3279TIP3 H228707 0.328 5.563 7.839 0.3447 -0.5398 0.3882 + 3280TIP3 OH228708 4.160 1.662 7.739 -0.4188 0.4861 0.5633 + 3280TIP3 H128709 4.227 1.606 7.699 -0.6046 -1.3107 2.5828 + 3280TIP3 H228710 4.208 1.740 7.766 -0.1563 1.4738 -2.3684 + 3281TIP3 OH228711 0.260 0.226 8.083 -0.0298 0.3253 -0.2925 + 3281TIP3 H128712 0.257 0.245 7.990 -0.9348 -1.5284 -0.6911 + 3281TIP3 H228713 0.168 0.231 8.111 -0.0091 -0.9950 0.0620 + 3282TIP3 OH228714 6.020 4.269 2.286 0.1414 -0.2100 0.3658 + 3282TIP3 H128715 5.963 4.294 2.213 0.6589 1.9684 0.6233 + 3282TIP3 H228716 5.983 4.314 2.362 1.1694 -0.1901 0.8777 + 3283TIP3 OH228717 2.258 6.422 6.754 -0.7863 -0.2673 0.6484 + 3283TIP3 H128718 2.192 6.485 6.724 -1.3686 -0.7529 0.9016 + 3283TIP3 H228719 2.237 6.341 6.708 -0.4233 -0.4558 0.8098 + 3284TIP3 OH228720 5.945 0.451 8.128 0.0501 0.1349 -0.4401 + 3284TIP3 H128721 5.963 0.521 8.064 -2.2266 -0.4792 -1.8531 + 3284TIP3 H228722 5.981 0.372 8.088 1.9733 0.2827 0.8342 + 3285TIP3 OH228723 0.753 1.374 1.446 -0.1642 -0.2640 -0.0384 + 3285TIP3 H128724 0.785 1.326 1.370 -1.0663 -1.7387 0.4854 + 3285TIP3 H228725 0.658 1.370 1.440 -0.3887 2.9825 -0.8880 + 3286TIP3 OH228726 5.675 6.381 8.385 -0.1249 0.2346 -0.0219 + 3286TIP3 H128727 5.628 6.382 8.469 -2.2545 -0.0369 -1.1346 + 3286TIP3 H228728 5.755 6.331 8.403 -1.3778 -1.3873 1.4425 + 3287TIP3 OH228729 3.401 0.544 0.808 0.1157 0.1526 -0.1121 + 3287TIP3 H128730 3.408 0.453 0.838 0.3219 -0.1773 -1.1242 + 3287TIP3 H228731 3.307 0.561 0.808 0.1227 0.2464 0.9462 + 3288TIP3 OH228732 1.492 5.966 6.659 0.0644 -0.3151 0.3425 + 3288TIP3 H128733 1.435 5.988 6.585 -0.6476 -0.1139 0.9537 + 3288TIP3 H228734 1.566 6.026 6.650 1.2668 -1.9639 -1.6752 + 3289TIP3 OH228735 4.721 1.146 7.363 0.5194 -0.0300 0.6645 + 3289TIP3 H128736 4.686 1.126 7.276 -0.3563 0.1747 0.9589 + 3289TIP3 H228737 4.812 1.171 7.348 0.2245 0.5195 -0.2537 + 3290TIP3 OH228738 1.401 3.438 9.186 -0.3993 0.9729 0.3819 + 3290TIP3 H128739 1.458 3.514 9.198 -1.5598 1.8288 0.5836 + 3290TIP3 H228740 1.447 3.367 9.231 1.1175 1.3205 -0.5441 + 3291TIP3 OH228741 0.349 0.394 6.723 0.4961 -0.5878 -0.1128 + 3291TIP3 H128742 0.363 0.405 6.629 0.7984 0.3807 0.0366 + 3291TIP3 H228743 0.429 0.352 6.755 0.6634 -0.3212 -0.1825 + 3292TIP3 OH228744 6.541 4.610 9.876 -0.1733 0.5112 -0.6191 + 3292TIP3 H128745 6.467 4.637 9.931 -1.7888 -1.3435 -1.7208 + 3292TIP3 H228746 6.613 4.596 9.937 -0.0634 4.2188 0.3029 + 3293TIP3 OH228747 0.595 3.366 0.097 0.9585 0.5535 -0.0228 + 3293TIP3 H128748 0.535 3.376 0.171 -0.5834 -1.3713 -0.9485 + 3293TIP3 H228749 0.600 3.454 0.059 0.0195 1.0941 1.0307 + 3294TIP3 OH228750 6.276 3.154 0.044 -0.2847 -0.3953 0.6808 + 3294TIP3 H128751 6.364 3.191 0.042 -0.1898 -0.6499 -0.2267 + 3294TIP3 H228752 6.259 3.126 -0.046 -0.2665 -2.7720 1.3476 + 3295TIP3 OH228753 2.848 4.595 2.054 -0.1440 -0.3985 0.1908 + 3295TIP3 H128754 2.834 4.650 1.976 1.0564 0.3878 0.4958 + 3295TIP3 H228755 2.923 4.540 2.031 0.0338 -0.3624 0.6714 + 3296TIP3 OH228756 6.222 1.112 0.517 0.0813 0.0769 -0.1942 + 3296TIP3 H128757 6.297 1.143 0.465 0.3898 2.0126 1.2969 + 3296TIP3 H228758 6.186 1.191 0.556 -0.4464 -1.2347 2.1351 + 3297TIP3 OH228759 6.160 5.441 7.515 -0.0866 0.5498 -0.2433 + 3297TIP3 H128760 6.220 5.391 7.459 0.4589 0.9234 -0.0028 + 3297TIP3 H228761 6.208 5.521 7.535 -0.8720 1.0823 -0.4534 + 3298TIP3 OH228762 3.305 3.518 7.368 0.6205 -0.4862 -0.3188 + 3298TIP3 H128763 3.243 3.531 7.440 0.5294 0.3329 -0.5349 + 3298TIP3 H228764 3.276 3.436 7.327 -0.4563 -0.0308 -0.5271 + 3299TIP3 OH228765 5.860 1.340 9.720 -0.3195 -0.7407 -0.2093 + 3299TIP3 H128766 5.909 1.377 9.647 0.0558 -0.4540 0.1822 + 3299TIP3 H228767 5.867 1.406 9.790 -1.5847 -0.5099 -0.2673 + 3300TIP3 OH228768 0.064 1.340 9.036 -0.0785 -0.0441 -0.2646 + 3300TIP3 H128769 -0.006 1.305 9.091 -1.2866 0.7314 -1.2553 + 3300TIP3 H228770 0.145 1.315 9.082 -1.0012 -0.4295 1.2378 + 3301TIP3 OH228771 4.726 2.724 9.834 -0.6870 -0.1559 -0.4745 + 3301TIP3 H128772 4.791 2.783 9.797 -1.7487 2.4705 1.5094 + 3301TIP3 H228773 4.758 2.636 9.814 1.8159 1.0609 -2.1991 + 3302TIP3 OH228774 1.299 0.895 2.409 -0.2145 0.3298 -0.2477 + 3302TIP3 H128775 1.351 0.947 2.471 -0.7998 -0.5646 1.0209 + 3302TIP3 H228776 1.314 0.804 2.434 -0.5131 -0.0615 -1.4019 + 3303TIP3 OH228777 1.723 1.932 8.749 0.3719 0.1816 0.3028 + 3303TIP3 H128778 1.634 1.962 8.764 0.4415 0.6174 -0.1152 + 3303TIP3 H228779 1.738 1.864 8.815 -0.4355 -0.2504 0.0440 + 3304TIP3 OH228780 2.852 0.955 9.773 -0.0146 0.3691 0.3298 + 3304TIP3 H128781 2.830 1.037 9.818 2.5278 0.6709 1.1448 + 3304TIP3 H228782 2.799 0.957 9.693 0.2447 2.9864 0.1486 + 3305TIP3 OH228783 4.068 3.689 2.320 -0.3503 -0.2118 -0.3863 + 3305TIP3 H128784 4.083 3.773 2.363 -0.9173 -0.3691 0.1314 + 3305TIP3 H228785 4.016 3.710 2.243 -0.1563 -0.0424 -0.4713 + 3306TIP3 OH228786 3.132 5.017 8.782 0.5833 -0.2412 0.1406 + 3306TIP3 H128787 3.212 5.018 8.729 -1.1192 -1.3927 -2.6901 + 3306TIP3 H228788 3.115 4.924 8.797 0.2903 0.0331 1.6227 + 3307TIP3 OH228789 4.158 3.900 6.786 0.2762 0.2371 -0.3654 + 3307TIP3 H128790 4.126 3.968 6.845 -1.2734 -2.3969 2.0667 + 3307TIP3 H228791 4.082 3.878 6.732 -0.3221 -1.7349 1.1528 + 3308TIP3 OH228792 4.779 5.072 9.951 0.2533 0.0527 0.2388 + 3308TIP3 H128793 4.772 5.056 9.856 0.7909 -0.8111 0.3351 + 3308TIP3 H228794 4.860 5.122 9.960 0.3627 -0.1279 0.2671 + 3309TIP3 OH228795 6.074 3.492 9.381 0.3031 -0.1601 -0.4662 + 3309TIP3 H128796 5.998 3.481 9.439 -0.0592 -0.9327 -1.0640 + 3309TIP3 H228797 6.142 3.529 9.437 -0.7906 1.4482 -0.1276 + 3310TIP3 OH228798 5.108 0.305 1.836 0.1101 -0.1048 0.3772 + 3310TIP3 H128799 5.058 0.373 1.881 -0.3387 -0.4764 0.4476 + 3310TIP3 H228800 5.119 0.337 1.747 0.0558 0.1383 0.4583 + 3311TIP3 OH228801 5.794 1.753 8.221 -0.0542 -0.2810 -0.2647 + 3311TIP3 H128802 5.824 1.700 8.147 -0.6141 -3.1316 1.4322 + 3311TIP3 H228803 5.768 1.690 8.288 -0.9914 2.1600 1.8522 + 3312TIP3 OH228804 0.669 0.943 0.779 -0.1632 0.3104 0.0314 + 3312TIP3 H128805 0.615 1.008 0.734 -1.6924 -0.3367 0.8789 + 3312TIP3 H228806 0.708 0.991 0.852 -0.3450 0.5516 -0.0281 + 3313TIP3 OH228807 1.772 5.722 0.473 -0.0787 0.2726 -0.1006 + 3313TIP3 H128808 1.727 5.670 0.406 1.8973 0.3305 -1.5736 + 3313TIP3 H228809 1.721 5.802 0.479 -2.6321 -1.3323 1.5015 + 3314TIP3 OH228810 5.110 0.965 7.584 0.2730 -0.3638 -0.7559 + 3314TIP3 H128811 5.206 0.964 7.580 0.3607 2.5129 -1.5193 + 3314TIP3 H228812 5.082 0.952 7.494 0.0907 1.5337 -1.0121 + 3315TIP3 OH228813 0.751 6.577 8.242 -0.2749 -0.2975 0.2303 + 3315TIP3 H128814 0.739 6.484 8.224 0.5627 -0.2940 -0.3763 + 3315TIP3 H228815 0.743 6.619 8.157 -0.9060 0.2265 0.5356 + 3316TIP3 OH228816 4.779 1.042 9.258 0.3127 -0.3635 0.2725 + 3316TIP3 H128817 4.705 0.981 9.264 -0.6549 0.7297 -0.2006 + 3316TIP3 H228818 4.829 1.011 9.182 -0.4599 -0.2780 -0.2878 + 3317TIP3 OH228819 3.395 5.584 2.678 0.3713 -0.0746 0.2412 + 3317TIP3 H128820 3.340 5.517 2.719 1.5011 -0.9310 0.4216 + 3317TIP3 H228821 3.483 5.545 2.677 0.7251 0.6887 -1.2940 + 3318TIP3 OH228822 5.023 3.246 9.576 0.6958 -0.0281 0.6583 + 3318TIP3 H128823 5.037 3.194 9.655 -3.4576 0.8686 2.2298 + 3318TIP3 H228824 4.966 3.192 9.522 1.7919 0.2429 -0.8236 + 3319TIP3 OH228825 5.002 5.726 8.812 -0.4268 0.2617 -0.1079 + 3319TIP3 H128826 4.979 5.660 8.877 -0.2816 0.5511 0.2406 + 3319TIP3 H228827 5.035 5.676 8.737 -0.3163 -0.0592 0.1547 + 3320TIP3 OH228828 4.066 1.521 9.575 -0.5772 0.1885 -0.5101 + 3320TIP3 H128829 4.105 1.608 9.577 -1.9644 0.8410 -0.1801 + 3320TIP3 H228830 4.038 1.505 9.665 1.1647 -1.3572 -0.1869 + 3321TIP3 OH228831 2.914 3.665 9.483 0.5282 -0.0602 0.0054 + 3321TIP3 H128832 2.965 3.666 9.563 -1.4074 -1.2409 1.3547 + 3321TIP3 H228833 2.949 3.592 9.432 0.9232 -0.1261 0.3743 + 3322TIP3 OH228834 4.916 0.792 1.539 -0.5053 0.6404 0.3189 + 3322TIP3 H128835 4.943 0.729 1.606 0.7945 1.2375 0.3791 + 3322TIP3 H228836 4.984 0.786 1.472 -0.2641 2.1011 0.4086 + 3323TIP3 OH228837 4.702 3.865 9.090 -0.1484 -0.5648 -0.3094 + 3323TIP3 H128838 4.673 3.849 9.180 -1.0020 2.2995 0.0241 + 3323TIP3 H228839 4.779 3.809 9.079 -1.1245 -2.4170 1.5081 + 3324TIP3 OH228840 1.628 1.833 9.350 -0.3549 -0.2252 0.0872 + 3324TIP3 H128841 1.611 1.886 9.271 0.4207 0.1520 0.1638 + 3324TIP3 H228842 1.681 1.891 9.406 0.6176 -1.1225 0.1215 + 3325TIP3 OH228843 0.601 4.476 1.434 0.7382 -0.1266 0.0091 + 3325TIP3 H128844 0.652 4.456 1.512 0.2982 0.2294 0.3948 + 3325TIP3 H228845 0.569 4.391 1.404 -0.5710 -0.1090 1.2551 + 3326TIP3 OH228846 5.059 0.716 8.903 -0.3780 -0.2575 -0.1988 + 3326TIP3 H128847 5.035 0.623 8.905 -1.1790 -0.0419 1.7465 + 3326TIP3 H228848 5.148 0.719 8.940 -0.4613 -0.2201 -0.0018 + 3327TIP3 OH228849 1.780 1.226 1.428 0.6458 -0.0479 -0.6090 + 3327TIP3 H128850 1.810 1.260 1.344 0.2162 2.2580 0.1042 + 3327TIP3 H228851 1.835 1.270 1.493 -1.5132 1.1647 0.4956 + 3328TIP3 OH228852 5.121 0.923 8.756 -0.3536 0.3581 -0.7133 + 3328TIP3 H128853 5.088 0.849 8.807 -0.7253 1.4527 0.7049 + 3328TIP3 H228854 5.140 0.990 8.822 0.2478 1.4165 -1.9370 + 3329TIP3 OH228855 4.793 2.439 9.731 0.1653 0.2468 -0.1511 + 3329TIP3 H128856 4.700 2.431 9.709 -0.1612 1.0115 0.8845 + 3329TIP3 H228857 4.809 2.370 9.796 -0.0617 1.0732 0.8036 + 3330TIP3 OH228858 3.728 5.524 7.496 -0.1383 0.0481 -0.3639 + 3330TIP3 H128859 3.672 5.591 7.456 1.0156 -1.0742 -4.2584 + 3330TIP3 H228860 3.813 5.536 7.454 0.9554 -1.9252 1.1404 + 3331TIP3 OH228861 6.687 5.274 6.460 0.0072 0.2461 0.0906 + 3331TIP3 H128862 6.620 5.210 6.434 0.6559 -0.2271 -0.4556 + 3331TIP3 H228863 6.770 5.230 6.443 0.5529 2.1152 -2.8144 + 3332TIP3 OH228864 5.668 1.203 9.269 0.8542 0.3083 -0.2939 + 3332TIP3 H128865 5.727 1.130 9.288 0.2877 -0.9619 -2.9848 + 3332TIP3 H228866 5.583 1.173 9.301 1.4217 2.0228 3.3201 + 3333TIP3 OH228867 1.986 6.227 2.828 0.1253 0.3097 0.3268 + 3333TIP3 H128868 2.059 6.288 2.819 1.6785 -1.3722 0.9710 + 3333TIP3 H228869 1.921 6.258 2.765 1.6105 1.5279 -0.6849 + 3334TIP3 OH228870 2.147 3.358 9.612 0.3484 0.0501 0.6136 + 3334TIP3 H128871 2.217 3.342 9.676 1.6335 0.9579 -0.4950 + 3334TIP3 H228872 2.142 3.453 9.605 0.9478 -0.0147 -1.3330 + 3335TIP3 OH228873 3.420 3.139 0.409 -0.1909 0.0393 -0.2015 + 3335TIP3 H128874 3.405 3.052 0.446 1.5206 0.4760 1.6821 + 3335TIP3 H228875 3.422 3.125 0.314 -1.6761 -1.6502 -0.0269 + 3336TIP3 OH228876 5.024 5.336 8.445 -0.2715 0.2448 -0.1551 + 3336TIP3 H128877 4.951 5.385 8.406 -0.0177 -0.3617 -1.4835 + 3336TIP3 H228878 5.102 5.376 8.407 -0.0765 -1.4218 -1.6726 + 3337TIP3 OH228879 5.668 2.588 2.352 -0.0689 -0.8182 -0.2633 + 3337TIP3 H128880 5.737 2.654 2.345 1.3519 -2.1685 0.5339 + 3337TIP3 H228881 5.635 2.596 2.442 0.6252 -1.6720 0.0760 + 3338TIP3 OH228882 4.799 3.557 1.845 0.4599 0.1137 0.4462 + 3338TIP3 H128883 4.827 3.584 1.933 -1.9873 0.2614 1.2577 + 3338TIP3 H228884 4.799 3.638 1.794 3.3466 -0.1975 -0.2128 + 3339TIP3 OH228885 1.617 2.191 0.341 0.1220 0.0517 -0.7233 + 3339TIP3 H128886 1.679 2.119 0.332 0.0819 0.0635 -1.1143 + 3339TIP3 H228887 1.649 2.242 0.416 1.4906 0.9472 -1.8818 + 3340TIP3 OH228888 3.006 1.993 3.032 0.0482 -0.3191 -0.9193 + 3340TIP3 H128889 3.020 2.047 2.953 0.1439 -2.2421 -2.2821 + 3340TIP3 H228890 2.956 1.918 3.001 0.4916 -1.3623 0.7806 + 3341TIP3 OH228891 4.893 1.871 7.723 -0.3924 -0.3403 0.4141 + 3341TIP3 H128892 4.824 1.886 7.788 0.8933 2.4101 1.3103 + 3341TIP3 H228893 4.862 1.916 7.645 -0.1697 -0.1900 0.4124 + 3342TIP3 OH228894 5.983 5.597 8.657 -0.2127 0.5630 -0.0868 + 3342TIP3 H128895 6.074 5.582 8.679 -0.5952 -0.4440 0.9261 + 3342TIP3 H228896 5.959 5.522 8.601 -0.9714 -0.3737 1.4265 + 3343TIP3 OH228897 6.028 1.665 2.310 -0.1996 -0.2679 0.2280 + 3343TIP3 H128898 6.099 1.711 2.356 0.3720 -0.0110 -0.8666 + 3343TIP3 H228899 6.012 1.718 2.232 -2.1128 0.0682 0.7991 + 3344TIP3 OH228900 5.709 3.876 8.160 -0.1574 0.2710 0.1635 + 3344TIP3 H128901 5.755 3.858 8.242 -0.8133 0.5486 0.5948 + 3344TIP3 H228902 5.667 3.793 8.137 0.3246 0.0924 -0.0880 + 3345TIP3 OH228903 5.114 4.984 1.682 -0.3217 0.0450 -0.4846 + 3345TIP3 H128904 5.128 4.911 1.743 1.3023 -0.0660 -0.9263 + 3345TIP3 H228905 5.070 4.944 1.606 0.3601 -0.4465 -0.6305 + 3346TIP3 OH228906 4.625 6.089 0.246 0.3604 -0.0413 0.6912 + 3346TIP3 H128907 4.634 6.182 0.266 1.8708 -0.2819 1.3035 + 3346TIP3 H228908 4.677 6.077 0.166 -0.5626 -0.2140 0.1029 + 3347TIP3 OH228909 4.915 3.627 8.965 -0.1377 0.4267 0.0540 + 3347TIP3 H128910 4.982 3.564 8.992 -0.0783 0.6964 0.5603 + 3347TIP3 H228911 4.852 3.576 8.914 0.0297 0.0060 0.2649 + 3348TIP3 OH228912 2.714 3.043 1.372 -0.1376 0.1513 -0.0119 + 3348TIP3 H128913 2.685 2.955 1.395 2.4611 -1.2213 -1.4638 + 3348TIP3 H228914 2.744 3.080 1.455 1.6078 -1.5977 0.2353 + 3349TIP3 OH228915 1.408 1.884 0.529 -0.0393 0.4540 0.1652 + 3349TIP3 H128916 1.362 1.907 0.610 2.1229 4.0160 0.6157 + 3349TIP3 H228917 1.388 1.956 0.469 2.4733 0.6154 -0.6018 + 3350TIP3 OH228918 2.341 2.142 9.651 0.3610 0.1380 0.5505 + 3350TIP3 H128919 2.309 2.112 9.566 -1.2553 3.7693 -0.3028 + 3350TIP3 H228920 2.429 2.176 9.632 0.8251 -0.8774 0.8113 + 3351TIP3 OH228921 1.513 3.778 0.931 0.1215 -0.3223 -0.6219 + 3351TIP3 H128922 1.422 3.769 0.956 0.2138 0.7847 0.1791 + 3351TIP3 H228923 1.538 3.865 0.961 1.1011 -0.1215 -1.9250 + 3352TIP3 OH228924 5.749 5.201 2.436 -0.1953 0.4772 -0.4486 + 3352TIP3 H128925 5.677 5.259 2.462 -0.3473 0.6096 -1.1452 + 3352TIP3 H228926 5.825 5.236 2.483 -0.7266 -0.1789 0.9743 + 3353TIP3 OH228927 2.121 5.513 1.486 0.1300 -0.3453 0.1360 + 3353TIP3 H128928 2.125 5.597 1.439 -1.4890 -0.6177 -0.5742 + 3353TIP3 H228929 2.183 5.457 1.441 0.5382 0.1983 0.0134 + 3354TIP3 OH228930 1.787 2.310 7.522 0.1615 0.6771 -0.2633 + 3354TIP3 H128931 1.772 2.391 7.474 1.9103 -0.4820 -2.9755 + 3354TIP3 H228932 1.816 2.338 7.609 -0.7498 2.8955 -0.6138 + 3355TIP3 OH228933 3.572 6.348 8.038 0.1510 0.9894 1.1609 + 3355TIP3 H128934 3.505 6.343 8.105 1.1580 2.2948 2.3258 + 3355TIP3 H228935 3.636 6.281 8.062 -1.0593 -0.8110 -0.3997 + 3356TIP3 OH228936 0.506 4.350 1.107 0.2140 -0.3309 -0.4484 + 3356TIP3 H128937 0.523 4.442 1.087 -1.0148 -0.2530 -1.2047 + 3356TIP3 H228938 0.524 4.305 1.024 2.8514 -1.0961 0.4344 + 3357TIP3 OH228939 3.646 1.385 7.539 0.0801 0.1155 -0.3962 + 3357TIP3 H128940 3.566 1.405 7.490 -0.5640 -0.4320 0.4127 + 3357TIP3 H228941 3.702 1.338 7.477 -1.3250 -1.8936 -0.2058 + 3358TIP3 OH228942 3.666 0.556 1.169 0.0893 0.1235 -0.1120 + 3358TIP3 H128943 3.629 0.475 1.133 0.9532 -0.9435 1.3042 + 3358TIP3 H228944 3.598 0.622 1.155 -1.6454 -1.3719 0.8300 + 3359TIP3 OH228945 3.898 0.695 1.814 -0.1817 -0.0858 -0.2051 + 3359TIP3 H128946 3.901 0.620 1.754 0.3770 0.4487 -0.8621 + 3359TIP3 H228947 3.920 0.770 1.759 2.3088 0.1766 1.0281 + 3360TIP3 OH228948 6.374 1.032 0.831 0.1573 0.1165 0.1918 + 3360TIP3 H128949 6.343 1.068 0.748 -0.7751 -1.5633 -0.2455 + 3360TIP3 H228950 6.299 1.037 0.890 -0.5308 -2.3640 -0.3404 + 3361TIP3 OH228951 1.260 3.681 8.518 -0.1148 0.6432 -0.0671 + 3361TIP3 H128952 1.189 3.744 8.523 0.1797 0.9143 3.3518 + 3361TIP3 H228953 1.242 3.619 8.589 0.9740 -1.6432 -1.6752 + 3362TIP3 OH228954 4.985 4.738 9.937 0.1187 -0.3366 -0.3420 + 3362TIP3 H128955 4.933 4.706 9.864 1.1643 2.2971 -2.3884 + 3362TIP3 H228956 4.933 4.809 9.975 0.9438 0.4137 -0.5773 + 3363TIP3 OH228957 2.075 3.649 9.651 0.1068 0.4085 0.5388 + 3363TIP3 H128958 2.163 3.685 9.637 -0.5689 2.8008 1.8308 + 3363TIP3 H228959 2.018 3.701 9.595 -0.4944 -1.3748 -0.5749 + 3364TIP3 OH228960 0.878 1.627 9.153 0.3182 0.3281 0.1818 + 3364TIP3 H128961 0.963 1.620 9.197 0.5955 -0.9951 -0.5324 + 3364TIP3 H228962 0.816 1.593 9.217 0.5886 -0.6058 -0.0459 + 3365TIP3 OH228963 1.360 5.719 8.557 0.0755 0.7781 0.5160 + 3365TIP3 H128964 1.368 5.649 8.621 -1.5146 0.1459 0.0590 + 3365TIP3 H228965 1.425 5.697 8.489 0.7798 0.7055 1.2001 + 3366TIP3 OH228966 5.925 0.730 8.469 0.3033 0.2682 -0.6054 + 3366TIP3 H128967 6.001 0.718 8.525 0.9749 0.3606 -1.4691 + 3366TIP3 H228968 5.914 0.646 8.425 0.0971 0.3493 -0.7079 + 3367TIP3 OH228969 3.983 0.666 1.505 -0.0745 0.0832 0.1472 + 3367TIP3 H128970 4.069 0.625 1.501 0.7366 1.5853 1.1744 + 3367TIP3 H228971 3.925 0.604 1.461 1.3067 -1.5146 0.4534 + 3368TIP3 OH228972 2.664 3.758 9.428 0.1576 0.0340 0.1064 + 3368TIP3 H128973 2.736 3.697 9.442 1.7609 2.3759 3.9155 + 3368TIP3 H228974 2.707 3.842 9.409 -1.7322 0.8991 -0.6240 + 3369TIP3 OH228975 4.529 2.051 7.633 -0.4356 0.0500 0.1037 + 3369TIP3 H128976 4.538 2.066 7.727 1.5283 1.2272 -0.1969 + 3369TIP3 H228977 4.527 1.956 7.624 -0.7829 -0.0803 1.3296 + 3370TIP3 OH228978 1.921 0.734 8.352 -0.2678 0.1560 -0.0414 + 3370TIP3 H128979 2.017 0.728 8.354 -0.1857 1.3397 -0.0464 + 3370TIP3 H228980 1.892 0.643 8.338 0.7945 -0.4977 1.6460 + 3371TIP3 OH228981 5.810 1.252 1.676 0.2094 -0.1251 -0.2618 + 3371TIP3 H128982 5.736 1.194 1.660 0.1505 -0.1382 0.0580 + 3371TIP3 H228983 5.881 1.194 1.704 0.6897 -0.2494 -1.6697 + 3372TIP3 OH228984 5.506 6.326 1.573 -0.5371 -0.0604 -0.3033 + 3372TIP3 H128985 5.592 6.343 1.611 0.8093 -0.3197 -2.9821 + 3372TIP3 H228986 5.474 6.412 1.546 -0.8876 -0.0188 0.2499 + 3373TIP3 OH228987 3.871 3.056 6.315 -0.0570 -0.1421 0.1104 + 3373TIP3 H128988 3.928 2.983 6.339 -0.1310 -0.5396 -0.8777 + 3373TIP3 H228989 3.783 3.020 6.319 -0.0629 -0.2566 -0.8490 + 3374TIP3 OH228990 3.038 4.501 1.712 -0.5030 0.2536 0.3625 + 3374TIP3 H128991 3.122 4.480 1.671 0.0267 -0.7740 1.8906 + 3374TIP3 H228992 2.974 4.446 1.666 -0.8190 2.5993 -2.3082 + 3375TIP3 OH228993 2.886 4.135 8.666 0.0663 0.5229 -0.8196 + 3375TIP3 H128994 2.909 4.160 8.755 0.4594 -2.5692 0.0624 + 3375TIP3 H228995 2.790 4.135 8.665 0.0388 2.0455 -0.9281 + 3376TIP3 OH228996 3.733 2.613 7.477 -0.4668 0.0102 0.0899 + 3376TIP3 H128997 3.817 2.643 7.512 -0.7758 -0.6880 1.4883 + 3376TIP3 H228998 3.688 2.694 7.452 -0.6208 0.6534 2.2579 + 3377TIP3 OH228999 4.822 4.440 2.219 0.0945 -0.1817 -0.5054 + 3377TIP3 H129000 4.856 4.529 2.221 -0.1386 -0.0515 -1.6341 + 3377TIP3 H229001 4.898 4.385 2.239 0.0146 0.3004 1.2436 + 3378TIP3 OH229002 3.259 3.863 1.691 -0.8955 -0.2400 -0.5221 + 3378TIP3 H129003 3.181 3.882 1.743 -1.3153 -0.5293 -1.0208 + 3378TIP3 H229004 3.286 3.776 1.720 0.4425 0.6599 1.0641 + 3379TIP3 OH229005 4.328 5.809 8.841 -0.2494 -0.4141 0.4170 + 3379TIP3 H129006 4.235 5.815 8.861 0.2004 -0.7292 3.0211 + 3379TIP3 H229007 4.347 5.886 8.789 -1.3435 1.5949 2.7855 + 3380TIP3 OH229008 2.028 5.588 9.452 0.3492 0.5493 0.2640 + 3380TIP3 H129009 2.089 5.518 9.427 0.7014 0.6721 0.7636 + 3380TIP3 H229010 2.065 5.667 9.413 0.1775 0.5255 0.0525 + 3381TIP3 OH229011 6.475 4.328 8.734 0.6211 -0.5108 -0.1891 + 3381TIP3 H129012 6.431 4.308 8.816 0.9374 -0.8538 -0.1026 + 3381TIP3 H229013 6.471 4.423 8.727 -0.3065 -0.5514 -0.2743 + 3382TIP3 OH229014 0.393 5.415 9.353 0.3103 -0.0781 0.3253 + 3382TIP3 H129015 0.354 5.493 9.313 0.6547 -0.0802 -0.0212 + 3382TIP3 H229016 0.347 5.405 9.437 0.1429 0.3968 0.2923 + 3383TIP3 OH229017 1.566 1.497 8.365 0.0952 -0.3979 0.1030 + 3383TIP3 H129018 1.541 1.425 8.422 -0.8423 0.8102 1.2979 + 3383TIP3 H229019 1.638 1.463 8.313 -0.8240 -2.4313 0.0665 + 3384TIP3 OH229020 1.079 1.839 7.875 0.2687 -0.1840 0.1553 + 3384TIP3 H129021 1.107 1.919 7.829 -0.3030 0.6520 1.2202 + 3384TIP3 H229022 1.155 1.813 7.927 0.3117 -0.0897 0.1397 + 3385TIP3 OH229023 3.363 5.078 8.963 0.3497 -0.3515 -0.3187 + 3385TIP3 H129024 3.279 5.042 8.935 0.3040 -0.4525 -0.0530 + 3385TIP3 H229025 3.396 5.015 9.027 -0.0038 0.3599 0.5862 + 3386TIP3 OH229026 3.872 4.340 0.568 0.0307 0.3582 -0.1942 + 3386TIP3 H129027 3.933 4.375 0.634 1.0084 -0.6837 -0.4956 + 3386TIP3 H229028 3.925 4.276 0.519 -1.6414 -1.5592 0.3728 + 3387TIP3 OH229029 6.196 6.168 8.416 0.7632 -0.1899 0.4612 + 3387TIP3 H129030 6.264 6.155 8.350 -0.7337 -1.2668 -0.9468 + 3387TIP3 H229031 6.204 6.260 8.441 1.1403 0.3599 -1.5100 + 3388TIP3 OH229032 3.754 6.416 9.103 -0.3450 0.2641 0.3269 + 3388TIP3 H129033 3.688 6.348 9.089 1.3463 -1.8916 2.2370 + 3388TIP3 H229034 3.838 6.371 9.092 0.8485 2.2075 0.9991 + 3389TIP3 OH229035 3.766 3.470 8.909 0.3862 0.2795 0.3139 + 3389TIP3 H129036 3.846 3.430 8.876 0.4869 0.7092 0.0315 + 3389TIP3 H229037 3.696 3.416 8.874 0.5155 0.4314 -0.1826 + 3390TIP3 OH229038 4.568 3.937 8.422 0.2172 -0.7549 0.1596 + 3390TIP3 H129039 4.577 3.850 8.383 -0.1913 -0.8232 0.2164 + 3390TIP3 H229040 4.535 3.920 8.511 0.0180 -0.5376 0.1296 + 3391TIP3 OH229041 2.619 2.336 0.145 0.0798 -0.1869 -0.4502 + 3391TIP3 H129042 2.633 2.250 0.185 -1.0475 0.3587 1.2764 + 3391TIP3 H229043 2.547 2.323 0.084 0.2363 -0.5579 -0.5588 + 3392TIP3 OH229044 0.853 2.770 7.247 -0.1324 0.1954 -0.3742 + 3392TIP3 H129045 0.920 2.750 7.182 1.4216 0.8152 0.9534 + 3392TIP3 H229046 0.772 2.732 7.212 0.1935 2.0858 -3.5387 + 3393TIP3 OH229047 3.266 4.065 6.720 -0.1246 -0.1172 0.0939 + 3393TIP3 H129048 3.344 4.113 6.748 -0.2766 -0.2366 0.7483 + 3393TIP3 H229049 3.289 4.030 6.634 0.2072 0.6084 -0.1231 + 3394TIP3 OH229050 0.749 5.803 6.944 0.1462 0.6943 0.2508 + 3394TIP3 H129051 0.695 5.855 7.003 0.0635 0.9015 -0.0060 + 3394TIP3 H229052 0.739 5.845 6.858 -3.0331 -1.9122 -0.8704 + 3395TIP3 OH229053 2.380 6.516 0.059 -0.0720 -0.0661 0.7552 + 3395TIP3 H129054 2.443 6.565 0.111 1.9512 -1.4488 -0.2619 + 3395TIP3 H229055 2.305 6.503 0.117 1.7092 -0.7642 3.0015 + 3396TIP3 OH229056 0.576 6.590 9.196 0.5060 0.2127 -0.0405 + 3396TIP3 H129057 0.624 6.662 9.235 -1.4545 1.6120 -0.0565 + 3396TIP3 H229058 0.575 6.609 9.102 1.8176 -1.0319 -0.3456 + 3397TIP3 OH229059 4.315 2.860 9.405 0.3484 0.1087 -0.4577 + 3397TIP3 H129060 4.382 2.800 9.438 -0.1762 0.6416 1.7128 + 3397TIP3 H229061 4.238 2.806 9.392 -0.3406 0.3282 2.1756 + 3398TIP3 OH229062 5.674 6.688 8.931 -0.2895 0.0455 -0.2683 + 3398TIP3 H129063 5.628 6.610 8.900 -1.9949 1.6520 -2.0628 + 3398TIP3 H229064 5.622 6.720 9.004 0.0613 -0.1447 0.0690 + 3399TIP3 OH229065 6.418 0.832 1.667 0.0111 0.6384 0.0174 + 3399TIP3 H129066 6.435 0.819 1.574 0.6319 0.6928 0.1200 + 3399TIP3 H229067 6.368 0.914 1.670 -0.3283 0.4463 -0.2934 + 3400TIP3 OH229068 0.737 2.469 9.995 -0.4219 0.5469 -0.2893 + 3400TIP3 H129069 0.666 2.484 10.057 0.0537 2.0614 -0.0586 + 3400TIP3 H229070 0.801 2.418 10.044 -1.1815 -0.5213 -0.3885 + 3401TIP3 OH229071 5.239 5.341 7.294 -0.5082 0.1169 -0.0670 + 3401TIP3 H129072 5.177 5.410 7.269 1.2059 2.1050 0.8635 + 3401TIP3 H229073 5.219 5.323 7.385 -0.2930 0.1417 -0.0132 + 3402TIP3 OH229074 5.827 0.645 9.526 0.0967 0.1896 0.2418 + 3402TIP3 H129075 5.754 0.706 9.527 0.4767 0.6488 0.7900 + 3402TIP3 H229076 5.905 0.700 9.531 0.4726 -0.3062 -0.0275 + 3403TIP3 OH229077 4.409 2.088 1.541 -0.7410 -0.7787 0.2255 + 3403TIP3 H129078 4.456 2.147 1.482 -0.9975 0.0560 0.8283 + 3403TIP3 H229079 4.469 2.015 1.556 0.1115 -0.0329 0.4891 + 3404TIP3 OH229080 0.556 2.022 0.586 0.5002 0.4424 0.7063 + 3404TIP3 H129081 0.571 1.956 0.653 1.1512 -0.4150 -0.2550 + 3404TIP3 H229082 0.639 2.068 0.578 0.5173 0.3488 0.2965 + 3405TIP3 OH229083 5.347 5.709 7.776 0.4330 -0.0046 1.0763 + 3405TIP3 H129084 5.436 5.743 7.779 0.5055 0.1304 -1.0945 + 3405TIP3 H229085 5.298 5.772 7.724 -0.1566 -1.6142 -0.4309 + 3406TIP3 OH229086 3.504 3.318 3.357 -0.2277 0.2658 0.0198 + 3406TIP3 H129087 3.498 3.286 3.268 -0.4540 -0.7303 0.3860 + 3406TIP3 H229088 3.417 3.305 3.394 -0.7911 2.7421 -0.2724 + 3407TIP3 OH229089 6.165 4.681 8.623 0.3242 -0.3438 -0.7177 + 3407TIP3 H129090 6.097 4.648 8.682 0.8280 -0.6006 -0.2662 + 3407TIP3 H229091 6.117 4.719 8.549 -0.6322 3.8139 1.6833 + 3408TIP3 OH229092 2.667 0.318 7.948 0.1762 -0.7497 0.0746 + 3408TIP3 H129093 2.572 0.309 7.945 0.3105 -2.2301 -0.5017 + 3408TIP3 H229094 2.682 0.413 7.950 -1.3322 -0.4962 1.7703 + 3409TIP3 OH229095 0.747 1.753 9.473 -0.4630 -0.0752 0.0290 + 3409TIP3 H129096 0.668 1.801 9.498 1.1285 2.1548 1.1115 + 3409TIP3 H229097 0.716 1.687 9.411 -3.2293 0.3324 0.8364 + 3410TIP3 OH229098 2.398 5.170 6.304 -0.2381 -0.4783 0.1929 + 3410TIP3 H129099 2.470 5.106 6.310 -0.7399 -0.9431 1.6389 + 3410TIP3 H229100 2.335 5.141 6.369 -0.8854 1.0181 0.2639 + 3411TIP3 OH229101 2.027 0.615 8.664 -0.0030 -0.1824 0.2434 + 3411TIP3 H129102 2.049 0.564 8.586 -0.1324 -1.9513 1.3125 + 3411TIP3 H229103 1.955 0.567 8.704 1.4615 -0.5705 2.5879 + 3412TIP3 OH229104 3.948 0.440 8.513 0.0613 0.7344 0.1406 + 3412TIP3 H129105 3.890 0.500 8.560 1.0771 2.0963 -0.2694 + 3412TIP3 H229106 3.963 0.483 8.429 -0.0448 -0.6482 -0.5982 + 3413TIP3 OH229107 5.613 0.261 7.550 0.0432 -0.3461 0.0873 + 3413TIP3 H129108 5.620 0.258 7.646 -0.3088 -0.9032 0.0952 + 3413TIP3 H229109 5.551 0.192 7.528 1.1647 -1.1519 -0.6532 + 3414TIP3 OH229110 2.057 3.892 1.112 0.2615 -0.1237 -0.4322 + 3414TIP3 H129111 2.006 3.899 1.193 1.0557 -0.4045 0.1122 + 3414TIP3 H229112 2.099 3.807 1.118 0.5825 -0.0092 -0.9974 + 3415TIP3 OH229113 1.004 1.015 1.749 0.7491 0.3404 -0.1483 + 3415TIP3 H129114 1.031 1.100 1.782 -0.1001 1.2373 -1.6454 + 3415TIP3 H229115 0.923 1.033 1.700 0.2959 -1.4024 -0.0995 + 3416TIP3 OH229116 2.427 6.212 2.696 0.0252 0.6082 -0.0621 + 3416TIP3 H129117 2.358 6.236 2.634 1.0475 0.6135 -1.2369 + 3416TIP3 H229118 2.480 6.291 2.705 1.1457 -0.0109 -0.9165 + 3417TIP3 OH229119 1.886 5.056 1.182 0.2232 0.3003 0.2260 + 3417TIP3 H129120 1.880 5.125 1.116 1.5800 0.3798 0.1582 + 3417TIP3 H229121 1.964 5.079 1.233 -2.0225 1.5729 3.3778 + 3418TIP3 OH229122 3.233 0.681 9.377 -0.2347 -0.6417 0.4529 + 3418TIP3 H129123 3.205 0.594 9.351 0.9403 -0.6922 -0.8139 + 3418TIP3 H229124 3.153 0.734 9.377 -0.6670 -1.2655 -0.7996 + 3419TIP3 OH229125 4.083 4.654 2.584 -0.8146 0.5654 -0.1631 + 3419TIP3 H129126 4.161 4.618 2.627 0.4888 2.2701 -0.9495 + 3419TIP3 H229127 4.018 4.584 2.589 0.7943 -0.9650 0.4507 + 3420TIP3 OH229128 0.315 4.714 9.113 -0.3290 -0.2222 0.4271 + 3420TIP3 H129129 0.224 4.731 9.089 -0.2980 -0.1511 0.3584 + 3420TIP3 H229130 0.357 4.800 9.112 -0.2527 -0.2590 0.4211 + 3421TIP3 OH229131 2.920 3.475 7.317 -0.3359 0.0681 0.5815 + 3421TIP3 H129132 2.895 3.444 7.404 -1.4489 -0.7155 0.0153 + 3421TIP3 H229133 2.981 3.408 7.284 -0.9653 -0.3591 0.2520 + 3422TIP3 OH229134 2.994 6.662 7.962 0.1309 0.1410 -0.0509 + 3422TIP3 H129135 2.905 6.690 7.941 -0.2940 -1.2450 -0.2230 + 3422TIP3 H229136 3.050 6.707 7.898 -0.7282 -0.8618 -1.5822 + 3423TIP3 OH229137 1.289 0.157 0.605 0.5639 0.5059 -0.1589 + 3423TIP3 H129138 1.219 0.181 0.666 0.0521 0.7221 -0.8183 + 3423TIP3 H229139 1.244 0.142 0.521 1.2431 0.1324 -0.4621 + 3424TIP3 OH229140 2.557 4.908 2.535 0.0631 -0.2502 -0.0335 + 3424TIP3 H129141 2.592 4.945 2.616 1.5900 -2.6307 0.4993 + 3424TIP3 H229142 2.520 4.823 2.561 -0.1915 -0.6894 -1.6968 + 3425TIP3 OH229143 2.253 2.581 8.175 -0.2347 -0.6010 -0.2197 + 3425TIP3 H129144 2.207 2.522 8.115 0.7404 -0.0147 -1.5721 + 3425TIP3 H229145 2.339 2.593 8.137 0.4259 -0.1914 1.3108 + 3426TIP3 OH229146 6.693 0.227 7.641 -0.1212 -0.7180 -0.4875 + 3426TIP3 H129147 6.725 0.313 7.615 2.1055 -0.9476 1.2131 + 3426TIP3 H229148 6.601 0.242 7.662 0.7869 1.9791 2.3956 + 3427TIP3 OH229149 4.803 5.064 6.468 -0.1038 0.1848 -0.3800 + 3427TIP3 H129150 4.760 5.084 6.385 0.1423 -0.1996 -0.6059 + 3427TIP3 H229151 4.738 5.087 6.534 -0.7912 -0.6864 -0.7252 + 3428TIP3 OH229152 4.471 0.021 0.708 -0.8405 -0.4748 -0.2604 + 3428TIP3 H129153 4.442 -0.060 0.750 -1.1945 -0.5784 -0.7014 + 3428TIP3 H229154 4.514 -0.008 0.628 -2.1962 -0.1651 -1.1324 + 3429TIP3 OH229155 3.493 3.249 7.066 -0.7780 -0.9214 -0.4620 + 3429TIP3 H129156 3.531 3.328 7.105 -4.1107 0.5205 0.2172 + 3429TIP3 H229157 3.493 3.266 6.972 1.4314 -1.6233 -0.6571 + 3430TIP3 OH229158 4.840 3.335 2.538 0.2333 -0.8754 -0.3017 + 3430TIP3 H129159 4.805 3.397 2.473 2.0737 0.9405 0.3383 + 3430TIP3 H229160 4.907 3.286 2.491 2.2125 1.0682 0.3384 + 3431TIP3 OH229161 0.813 1.663 1.724 0.2116 0.6219 0.1414 + 3431TIP3 H129162 0.738 1.652 1.666 -1.1397 0.9509 1.7556 + 3431TIP3 H229163 0.833 1.574 1.753 -0.3271 0.6397 0.6006 + 3432TIP3 OH229164 3.665 0.881 9.121 0.1238 0.6082 0.1628 + 3432TIP3 H129165 3.693 0.925 9.201 -0.9373 0.6387 0.5387 + 3432TIP3 H229166 3.571 0.898 9.117 -0.0296 -0.3524 -0.4877 + 3433TIP3 OH229167 3.047 1.999 0.164 -0.3657 0.4613 0.2972 + 3433TIP3 H129168 3.097 2.078 0.185 0.1205 0.3118 -0.2389 + 3433TIP3 H229169 2.979 1.994 0.231 -0.9184 1.7808 -0.1215 + 3434TIP3 OH229170 4.150 6.682 8.290 0.6008 -0.0280 -0.1934 + 3434TIP3 H129171 4.121 6.770 8.313 0.7307 0.4078 -1.5874 + 3434TIP3 H229172 4.218 6.696 8.223 -0.8692 -1.2082 -2.0480 + 3435TIP3 OH229173 1.396 2.086 9.535 -0.5842 0.2683 -0.2018 + 3435TIP3 H129174 1.385 2.178 9.558 -1.2031 -0.1902 1.4836 + 3435TIP3 H229175 1.307 2.053 9.521 -0.5077 -0.4384 0.8418 + 3436TIP3 OH229176 4.094 3.972 2.394 -0.2109 -0.2154 0.2760 + 3436TIP3 H129177 4.128 4.003 2.478 -0.0681 -1.7234 0.8046 + 3436TIP3 H229178 4.076 4.052 2.344 1.1131 0.6853 1.1760 + 3437TIP3 OH229179 4.194 1.500 2.361 -0.6536 0.8771 -0.4330 + 3437TIP3 H129180 4.216 1.556 2.436 1.5893 0.4392 -0.6970 + 3437TIP3 H229181 4.181 1.414 2.399 -1.6772 1.0636 -0.3237 + 3438TIP3 OH229182 3.396 6.594 9.804 0.0018 0.0675 0.1497 + 3438TIP3 H129183 3.314 6.601 9.854 0.3785 -0.4647 0.8633 + 3438TIP3 H229184 3.381 6.647 9.726 -0.6560 0.8004 0.7582 + 3439TIP3 OH229185 4.905 6.238 9.074 -0.8271 0.3344 0.0435 + 3439TIP3 H129186 4.948 6.234 8.988 -0.2650 -2.9385 0.3252 + 3439TIP3 H229187 4.969 6.282 9.130 -0.5629 1.1612 -0.8713 + 3440TIP3 OH229188 4.016 1.188 1.981 -0.3181 -0.1496 0.9781 + 3440TIP3 H129189 3.994 1.184 2.074 1.1975 0.0989 1.3719 + 3440TIP3 H229190 4.107 1.217 1.979 0.0954 -1.4235 -0.5334 + 3441TIP3 OH229191 0.501 6.490 8.389 0.3640 0.1849 -0.1138 + 3441TIP3 H129192 0.533 6.479 8.479 0.0739 0.5187 0.0301 + 3441TIP3 H229193 0.580 6.481 8.335 0.6239 0.5090 0.2058 + 3442TIP3 OH229194 4.479 2.860 2.616 0.1085 -0.2016 -0.4314 + 3442TIP3 H129195 4.443 2.902 2.537 1.0164 0.3702 -0.5708 + 3442TIP3 H229196 4.474 2.928 2.683 1.1173 -0.0259 -0.5187 + 3443TIP3 OH229197 2.097 6.075 3.457 -0.0739 0.1225 -0.8139 + 3443TIP3 H129198 2.164 6.025 3.411 0.3608 0.5429 -0.6433 + 3443TIP3 H229199 2.078 6.024 3.536 0.5292 0.3390 -0.5264 + 3444TIP3 OH229200 1.288 6.594 0.331 0.0778 -0.3675 0.2064 + 3444TIP3 H129201 1.371 6.570 0.374 0.0793 -0.3726 0.2009 + 3444TIP3 H229202 1.293 6.552 0.245 0.5666 0.5637 -0.2331 + 3445TIP3 OH229203 0.535 4.505 9.549 -0.2062 0.8552 -0.3058 + 3445TIP3 H129204 0.523 4.431 9.608 0.7948 0.7321 -0.2501 + 3445TIP3 H229205 0.463 4.497 9.486 0.3194 -0.6177 -0.7649 + 3446TIP3 OH229206 1.029 5.374 1.141 0.0473 -0.1385 0.2558 + 3446TIP3 H129207 1.002 5.314 1.211 -0.0072 0.6829 0.9527 + 3446TIP3 H229208 1.103 5.422 1.178 -1.8522 2.4578 0.9280 + 3447TIP3 OH229209 1.017 5.539 2.415 -0.6541 -0.4697 -0.0052 + 3447TIP3 H129210 0.984 5.451 2.397 1.0084 -1.5765 1.9392 + 3447TIP3 H229211 1.092 5.525 2.473 0.1636 2.2001 -0.2994 + 3448TIP3 OH229212 6.132 3.075 1.617 0.1138 0.6287 -0.5156 + 3448TIP3 H129213 6.139 3.042 1.707 1.1550 -0.0597 -0.8302 + 3448TIP3 H229214 6.038 3.090 1.604 -0.1649 -0.2986 0.3305 + 3449TIP3 OH229215 3.774 3.784 7.915 -0.6301 0.4632 0.7860 + 3449TIP3 H129216 3.823 3.831 7.982 -1.0287 1.1888 0.5766 + 3449TIP3 H229217 3.829 3.787 7.837 -0.7847 0.8539 0.6884 + 3450TIP3 OH229218 4.612 3.415 8.500 -0.0016 -0.4073 0.6451 + 3450TIP3 H129219 4.557 3.426 8.577 -0.4644 -3.3432 0.8439 + 3450TIP3 H229220 4.554 3.382 8.433 0.4118 2.0324 -1.0716 + 3451TIP3 OH229221 2.129 5.305 7.253 0.1819 -0.8134 -0.1359 + 3451TIP3 H129222 2.222 5.327 7.260 0.0210 -0.1090 -0.1322 + 3451TIP3 H229223 2.101 5.346 7.171 -0.1612 -0.9120 -0.0703 + 3452TIP3 OH229224 0.084 6.609 6.308 0.0118 -0.2303 0.1567 + 3452TIP3 H129225 0.060 6.525 6.269 3.5539 -1.6474 0.5694 + 3452TIP3 H229226 0.170 6.629 6.270 -0.5927 3.1369 0.2729 + 3453TIP3 OH229227 2.453 6.641 0.970 0.0636 -0.3280 -0.2099 + 3453TIP3 H129228 2.387 6.668 0.905 -0.6397 -3.2233 -0.8120 + 3453TIP3 H229229 2.447 6.708 1.038 -0.8883 1.4910 -1.9488 + 3454TIP3 OH229230 5.709 3.966 3.360 -0.5571 -0.2810 0.0099 + 3454TIP3 H129231 5.625 4.012 3.367 0.0833 0.7635 1.3171 + 3454TIP3 H229232 5.697 3.906 3.287 -1.9742 0.8463 -0.7439 + 3455TIP3 OH229233 1.323 4.026 2.478 -0.3831 0.0269 -0.1965 + 3455TIP3 H129234 1.397 3.985 2.433 -1.0580 -0.8861 -0.4937 + 3455TIP3 H229235 1.354 4.041 2.567 1.0198 1.9839 -0.9485 + 3456TIP3 OH229236 4.841 6.292 0.903 0.3863 -0.4911 0.3645 + 3456TIP3 H129237 4.896 6.369 0.889 -1.4267 0.7154 -0.6470 + 3456TIP3 H229238 4.903 6.221 0.920 2.1194 1.2358 1.7416 + 3457TIP3 OH229239 1.269 5.414 7.879 0.2919 -0.2257 0.0931 + 3457TIP3 H129240 1.267 5.503 7.844 -0.0444 -0.3772 -0.2774 + 3457TIP3 H229241 1.180 5.381 7.866 -0.0106 -0.0741 1.6432 + 3458TIP3 OH229242 1.764 1.246 8.270 0.0888 -0.2962 0.5520 + 3458TIP3 H129243 1.706 1.204 8.207 -1.3864 0.2557 1.4979 + 3458TIP3 H229244 1.778 1.179 8.337 0.7885 -0.5134 0.2072 + 3459TIP3 OH229245 3.423 0.110 9.622 0.1008 -0.4024 -0.0357 + 3459TIP3 H129246 3.343 0.160 9.611 -0.6971 -1.5964 0.0785 + 3459TIP3 H229247 3.480 0.138 9.550 -0.7558 -0.1596 -0.6248 + 3460TIP3 OH229248 6.333 3.702 9.658 -0.5900 -0.0136 0.0391 + 3460TIP3 H129249 6.254 3.748 9.630 -1.2609 -1.3059 -0.2582 + 3460TIP3 H229250 6.304 3.613 9.676 0.9126 -0.7053 -0.7309 + 3461TIP3 OH229251 2.127 6.107 9.409 -0.4864 -0.1019 0.1778 + 3461TIP3 H129252 2.107 6.027 9.457 -2.6576 0.5644 0.4932 + 3461TIP3 H229253 2.043 6.137 9.375 0.2106 2.1151 0.2002 + 3462TIP3 OH229254 4.453 3.997 9.128 -0.0443 0.0378 0.4477 + 3462TIP3 H129255 4.540 3.966 9.105 -0.6031 -1.5141 0.3015 + 3462TIP3 H229256 4.466 4.087 9.157 1.7765 -0.5400 1.5806 + 3463TIP3 OH229257 1.755 3.944 6.884 0.4252 -0.1880 0.2125 + 3463TIP3 H129258 1.678 3.999 6.892 1.0694 1.5639 -3.3773 + 3463TIP3 H229259 1.731 3.878 6.819 1.0552 -1.5148 1.2709 + 3464TIP3 OH229260 3.821 0.595 8.771 0.0297 -0.1916 0.3862 + 3464TIP3 H129261 3.855 0.678 8.738 1.9497 -1.1856 -0.3100 + 3464TIP3 H229262 3.858 0.588 8.859 -0.6850 -0.0045 0.7040 + 3465TIP3 OH229263 1.308 1.953 3.045 -0.0847 0.0318 0.1064 + 3465TIP3 H129264 1.272 1.868 3.019 1.7153 -0.2098 -1.8850 + 3465TIP3 H229265 1.402 1.939 3.051 0.1387 1.6156 1.0274 + 3466TIP3 OH229266 6.544 5.474 8.729 0.0610 0.4199 0.0973 + 3466TIP3 H129267 6.498 5.459 8.646 -1.1044 -0.4629 0.8642 + 3466TIP3 H229268 6.484 5.441 8.795 1.3033 0.3931 1.2468 + 3467TIP3 OH229269 6.695 5.817 2.726 -0.0485 0.4288 -0.1963 + 3467TIP3 H129270 6.769 5.756 2.725 -0.1702 0.2588 0.3264 + 3467TIP3 H229271 6.634 5.779 2.790 0.4725 1.7880 1.1657 + 3468TIP3 OH229272 4.445 2.318 1.046 -0.1829 0.1692 -0.3221 + 3468TIP3 H129273 4.392 2.258 0.994 0.3397 -0.4877 -0.1096 + 3468TIP3 H229274 4.402 2.403 1.036 -0.5906 -0.1175 -1.1110 + 3469TIP3 OH229275 0.334 3.305 1.893 0.0339 0.0205 0.0438 + 3469TIP3 H129276 0.329 3.215 1.925 0.9940 0.1937 0.7374 + 3469TIP3 H229277 0.334 3.296 1.798 0.5022 -0.7527 0.1037 + 3470TIP3 OH229278 0.207 5.981 8.309 -1.1068 0.5977 0.6949 + 3470TIP3 H129279 0.258 5.929 8.372 -0.2691 0.4984 -0.0328 + 3470TIP3 H229280 0.224 6.072 8.334 -0.5160 0.5658 0.4207 + 3471TIP3 OH229281 2.788 4.176 0.465 -0.2332 0.1288 0.1303 + 3471TIP3 H129282 2.700 4.192 0.432 0.3171 -1.2742 -2.2884 + 3471TIP3 H229283 2.836 4.257 0.447 -0.3700 -0.0487 -1.1320 + 3472TIP3 OH229284 1.504 0.843 0.510 -0.0105 -0.1975 0.5903 + 3472TIP3 H129285 1.528 0.918 0.565 0.1500 0.2915 -0.1406 + 3472TIP3 H229286 1.409 0.838 0.517 -0.2317 1.2492 -0.8279 + 3473TIP3 OH229287 4.796 3.655 1.063 -0.0344 -0.0230 0.0258 + 3473TIP3 H129288 4.777 3.652 0.969 -2.5964 -1.8937 0.4888 + 3473TIP3 H229289 4.834 3.741 1.077 -0.4524 0.6776 -2.5764 + 3474TIP3 OH229290 4.973 1.146 0.415 0.2939 0.2062 -0.1767 + 3474TIP3 H129291 5.062 1.177 0.427 0.1772 1.9907 -2.9964 + 3474TIP3 H229292 4.921 1.196 0.478 1.2452 -1.2731 1.9005 + 3475TIP3 OH229293 2.187 0.922 0.287 -1.4106 0.5983 -0.3102 + 3475TIP3 H129294 2.167 1.014 0.304 -0.8296 0.8210 -0.8227 + 3475TIP3 H229295 2.275 0.922 0.251 -2.3847 0.1243 -2.9134 + 3476TIP3 OH229296 3.760 2.306 0.076 0.1256 -0.2213 -0.5964 + 3476TIP3 H129297 3.714 2.259 0.146 0.4427 1.1138 0.5500 + 3476TIP3 H229298 3.730 2.263 -0.004 1.0017 -2.8977 0.3766 + 3477TIP3 OH229299 5.553 1.498 9.838 0.0012 -0.6702 -0.5569 + 3477TIP3 H129300 5.460 1.503 9.863 -0.0515 0.1774 -0.9069 + 3477TIP3 H229301 5.552 1.450 9.755 -0.4823 2.1412 -2.2920 + 3478TIP3 OH229302 1.337 4.731 1.760 0.6105 -0.1516 0.4234 + 3478TIP3 H129303 1.338 4.818 1.721 -0.6180 -0.0757 0.5380 + 3478TIP3 H229304 1.305 4.744 1.849 -2.0428 -0.9670 -0.3127 + 3479TIP3 OH229305 1.043 6.665 9.839 -0.3729 -0.3758 -0.2120 + 3479TIP3 H129306 1.077 6.580 9.869 2.9357 0.8486 -0.1561 + 3479TIP3 H229307 1.030 6.653 9.745 -0.5031 -1.0904 -0.1125 + 3480TIP3 OH229308 4.282 5.367 0.111 -0.4934 0.4640 -0.4869 + 3480TIP3 H129309 4.219 5.381 0.040 -1.1609 -0.1589 -0.0189 + 3480TIP3 H229310 4.268 5.277 0.139 -0.6151 0.8623 0.8091 + 3481TIP3 OH229311 4.509 6.618 0.460 0.0592 0.4396 -0.2740 + 3481TIP3 H129312 4.511 6.525 0.484 -2.3480 0.3415 -0.1817 + 3481TIP3 H229313 4.600 6.640 0.442 0.6857 -1.9640 -0.4156 + 3482TIP3 OH229314 0.828 1.494 8.572 0.1778 0.9770 -0.0545 + 3482TIP3 H129315 0.855 1.409 8.538 -0.0195 0.9724 -0.2035 + 3482TIP3 H229316 0.790 1.474 8.658 0.3171 0.9399 -0.0017 + 3483TIP3 OH229317 5.307 5.070 0.938 0.9110 0.3321 -0.9498 + 3483TIP3 H129318 5.221 5.038 0.966 1.0385 0.5665 -0.2871 + 3483TIP3 H229319 5.289 5.153 0.894 0.6648 -0.2432 -1.9720 + 3484TIP3 OH229320 3.775 4.782 1.637 -0.5490 0.7647 -0.2639 + 3484TIP3 H129321 3.769 4.687 1.631 2.2434 0.5475 -0.5857 + 3484TIP3 H229322 3.756 4.802 1.728 0.7517 -0.3226 0.2723 + 3485TIP3 OH229323 1.752 1.606 8.696 -0.1904 0.7149 0.4004 + 3485TIP3 H129324 1.743 1.569 8.784 -1.9959 1.6341 0.6517 + 3485TIP3 H229325 1.772 1.531 8.640 1.4082 0.1755 1.6266 + 3486TIP3 OH229326 6.154 3.276 7.446 0.2151 0.0195 -0.2260 + 3486TIP3 H129327 6.147 3.203 7.508 -0.9582 0.2169 -0.0944 + 3486TIP3 H229328 6.248 3.285 7.429 0.5651 -0.0154 1.5473 + 3487TIP3 OH229329 5.149 5.273 2.559 0.2114 0.1374 0.4717 + 3487TIP3 H129330 5.178 5.354 2.516 -1.9277 0.7236 0.0548 + 3487TIP3 H229331 5.089 5.233 2.497 1.5965 -2.0934 0.4511 + 3488TIP3 OH229332 2.121 4.445 1.987 0.1818 -0.0298 0.1486 + 3488TIP3 H129333 2.070 4.511 1.940 -0.9355 -1.8117 -1.2781 + 3488TIP3 H229334 2.212 4.469 1.971 -0.1666 1.6607 0.4519 + 3489TIP3 OH229335 2.819 1.040 2.406 0.5326 0.0176 -0.0980 + 3489TIP3 H129336 2.889 1.011 2.348 0.2738 0.1329 -0.4702 + 3489TIP3 H229337 2.856 1.115 2.452 0.4698 0.4216 -0.6927 + 3490TIP3 OH229338 6.067 2.363 0.667 -0.3511 -0.0050 -0.0678 + 3490TIP3 H129339 5.995 2.426 0.663 0.7222 1.2593 -0.1486 + 3490TIP3 H229340 6.112 2.383 0.748 1.0752 0.5548 -0.9743 + 3491TIP3 OH229341 0.202 0.579 8.803 0.0870 0.0573 -0.6491 + 3491TIP3 H129342 0.207 0.615 8.714 -0.2363 0.9131 -0.3329 + 3491TIP3 H229343 0.173 0.653 8.857 -1.0186 -0.7967 -0.0363 + 3492TIP3 OH229344 5.551 1.412 8.862 0.3383 0.3389 -0.5701 + 3492TIP3 H129345 5.599 1.384 8.940 -2.2281 -0.4056 0.8314 + 3492TIP3 H229346 5.560 1.340 8.800 0.1330 -0.2537 0.0905 + 3493TIP3 OH229347 2.386 6.187 1.344 -0.3120 -0.5957 0.4856 + 3493TIP3 H129348 2.375 6.113 1.404 0.0831 1.1274 2.7833 + 3493TIP3 H229349 2.479 6.206 1.346 -0.5658 0.6886 0.8350 + 3494TIP3 OH229350 2.576 0.971 7.034 0.0326 -0.6687 -0.0103 + 3494TIP3 H129351 2.506 1.028 7.005 0.0713 -1.8362 -2.6474 + 3494TIP3 H229352 2.537 0.883 7.035 0.7685 -1.0062 1.0610 + 3495TIP3 OH229353 0.286 0.729 1.275 0.0099 -0.8295 -0.0573 + 3495TIP3 H129354 0.282 0.711 1.369 0.3676 -1.9576 -0.2378 + 3495TIP3 H229355 0.249 0.651 1.234 -0.3187 -0.2714 -0.8585 + 3496TIP3 OH229356 0.673 3.040 1.839 0.4351 0.0608 -0.1568 + 3496TIP3 H129357 0.750 2.993 1.871 1.7130 0.5558 -2.2937 + 3496TIP3 H229358 0.664 3.115 1.899 1.3148 -0.2759 0.4201 + 3497TIP3 OH229359 4.842 3.559 8.169 1.0308 0.0168 0.0768 + 3497TIP3 H129360 4.867 3.478 8.127 3.8802 0.8277 -0.0085 + 3497TIP3 H229361 4.844 3.625 8.099 -1.4074 0.1943 0.1028 + 3498TIP3 OH229362 4.266 4.227 0.952 0.3817 -0.2329 0.0898 + 3498TIP3 H129363 4.349 4.271 0.932 0.7594 -0.6649 0.6678 + 3498TIP3 H229364 4.224 4.213 0.867 0.1536 1.4209 -0.1031 + 3499TIP3 OH229365 2.244 1.247 9.108 -0.3051 -0.4528 0.6264 + 3499TIP3 H129366 2.204 1.193 9.040 -0.2906 -0.0646 0.3081 + 3499TIP3 H229367 2.172 1.300 9.142 0.0127 0.6271 -0.3046 + 3500TIP3 OH229368 0.457 0.311 0.432 -0.7036 0.9223 0.2090 + 3500TIP3 H129369 0.522 0.370 0.468 0.6207 0.6354 -1.5688 + 3500TIP3 H229370 0.505 0.258 0.368 -2.2065 -0.9082 0.5121 + 3501TIP3 OH229371 5.874 4.831 6.958 0.4945 -0.3772 0.1418 + 3501TIP3 H129372 5.886 4.880 7.039 1.7589 0.4294 -0.4938 + 3501TIP3 H229373 5.789 4.787 6.968 -0.3316 1.3444 1.0505 + 3502TIP3 OH229374 1.328 5.990 1.043 0.2696 0.0521 -0.0318 + 3502TIP3 H129375 1.294 5.904 1.068 -0.3625 0.2596 -0.1439 + 3502TIP3 H229376 1.419 5.990 1.074 -0.2815 0.0509 1.7294 + 3503TIP3 OH229377 1.914 0.802 2.060 0.1523 1.0489 -0.3806 + 3503TIP3 H129378 1.981 0.801 2.129 0.4873 -1.9598 -0.6434 + 3503TIP3 H229379 1.953 0.755 1.987 -2.0279 -0.3470 -0.7327 + 3504TIP3 OH229380 4.156 0.890 0.890 0.6639 -0.3324 -0.6106 + 3504TIP3 H129381 4.105 0.894 0.809 0.5734 -1.5762 -0.6256 + 3504TIP3 H229382 4.246 0.909 0.864 0.0949 3.8362 -0.3323 + 3505TIP3 OH229383 4.949 1.399 7.350 -0.4519 0.1709 0.0062 + 3505TIP3 H129384 4.933 1.455 7.274 -0.9974 -0.3969 -0.3022 + 3505TIP3 H229385 4.980 1.317 7.313 -0.0865 0.1092 0.4395 + 3506TIP3 OH229386 0.598 5.698 9.583 -0.7301 0.1877 -0.4435 + 3506TIP3 H129387 0.663 5.765 9.602 -1.9217 0.4003 3.9037 + 3506TIP3 H229388 0.522 5.746 9.549 -0.7302 0.7533 0.3479 + 3507TIP3 OH229389 5.299 2.777 9.571 -0.2361 -0.3404 0.4965 + 3507TIP3 H129390 5.372 2.839 9.564 -1.2470 0.8866 0.3731 + 3507TIP3 H229391 5.335 2.694 9.542 0.9118 0.4148 -0.3381 + 3508TIP3 OH229392 5.975 1.385 2.114 0.0165 -0.1487 -0.0229 + 3508TIP3 H129393 5.990 1.461 2.057 0.3023 -1.1259 -1.3047 + 3508TIP3 H229394 6.006 1.413 2.200 -2.3250 2.0970 0.2046 + 3509TIP3 OH229395 1.392 5.879 0.283 -0.2260 0.2174 0.5488 + 3509TIP3 H129396 1.408 5.784 0.286 0.9302 0.4108 1.0581 + 3509TIP3 H229397 1.436 5.908 0.203 0.6351 0.5180 1.1158 + 3510TIP3 OH229398 2.621 4.130 8.619 0.1603 0.0950 0.4202 + 3510TIP3 H129399 2.593 4.187 8.690 0.6768 2.2323 -0.9940 + 3510TIP3 H229400 2.584 4.044 8.641 0.0708 0.7257 3.0699 + 3511TIP3 OH229401 2.939 6.482 1.661 0.8492 0.2918 -0.0297 + 3511TIP3 H129402 2.950 6.505 1.753 -0.2265 0.0533 0.1783 + 3511TIP3 H229403 3.020 6.437 1.637 0.7840 -0.4442 1.0567 + 3512TIP3 OH229404 5.167 5.065 7.387 -0.2097 0.0809 0.7010 + 3512TIP3 H129405 5.112 4.988 7.399 0.9592 -0.5966 1.8514 + 3512TIP3 H229406 5.252 5.041 7.422 0.7000 1.2966 -0.5542 + 3513TIP3 OH229407 2.758 4.638 0.306 0.2322 -0.3019 -0.2596 + 3513TIP3 H129408 2.816 4.600 0.239 0.3345 1.9420 -1.5462 + 3513TIP3 H229409 2.675 4.652 0.261 -0.3914 -0.6950 0.7267 + 3514TIP3 OH229410 3.917 2.653 7.756 0.0203 0.0796 -0.2228 + 3514TIP3 H129411 3.897 2.565 7.722 0.4731 0.7633 -2.4027 + 3514TIP3 H229412 3.996 2.641 7.809 -0.2872 -0.9110 0.0469 + 3515TIP3 OH229413 0.289 5.000 9.396 0.1167 0.1277 -0.2193 + 3515TIP3 H129414 0.256 4.914 9.423 2.1260 -0.5330 0.2402 + 3515TIP3 H229415 0.353 5.024 9.464 1.1473 1.0069 -1.4617 + 3516TIP3 OH229416 3.670 3.802 9.169 0.3049 0.6510 -0.3580 + 3516TIP3 H129417 3.738 3.743 9.201 -1.2018 -1.1432 -0.2745 + 3516TIP3 H229418 3.634 3.842 9.249 -0.8884 -0.9083 -0.0732 + 3517TIP3 OH229419 0.961 5.658 8.387 -0.1508 0.5167 0.2675 + 3517TIP3 H129420 0.961 5.563 8.383 -0.5186 0.3591 2.6789 + 3517TIP3 H229421 1.050 5.683 8.362 -0.0127 -0.4489 -0.2528 + 3518TIP3 OH229422 1.208 1.353 1.430 -0.7750 -0.0551 -0.0976 + 3518TIP3 H129423 1.236 1.271 1.472 -3.6689 -1.0780 0.1169 + 3518TIP3 H229424 1.179 1.408 1.502 -0.3929 0.5058 -0.3685 + 3519TIP3 OH229425 5.216 4.697 2.079 0.1176 -0.1389 -0.0481 + 3519TIP3 H129426 5.232 4.637 2.151 2.8106 -0.9914 -1.2219 + 3519TIP3 H229427 5.259 4.779 2.106 -0.4852 0.1464 0.0670 + 3520TIP3 OH229428 0.185 5.282 2.679 0.0815 0.2227 -0.4047 + 3520TIP3 H129429 0.141 5.365 2.696 0.5075 0.1249 1.4452 + 3520TIP3 H229430 0.180 5.270 2.584 -1.4198 1.5438 -0.5259 + 3521TIP3 OH229431 0.005 5.002 7.959 -0.1496 0.3740 0.0077 + 3521TIP3 H129432 -0.061 4.937 7.982 -0.1710 0.4669 0.2116 + 3521TIP3 H229433 -0.018 5.030 7.870 0.1531 -0.2597 -0.2724 + 3522TIP3 OH229434 1.111 0.395 7.473 -0.3042 0.1183 -0.5035 + 3522TIP3 H129435 1.125 0.425 7.383 1.7287 0.7087 -0.0417 + 3522TIP3 H229436 1.174 0.445 7.525 1.8259 -3.3948 0.6516 + 3523TIP3 OH229437 5.784 4.501 6.548 0.6134 0.4022 0.2001 + 3523TIP3 H129438 5.750 4.568 6.608 0.9479 -0.4339 1.3617 + 3523TIP3 H229439 5.765 4.418 6.592 0.8670 -0.2305 -0.8689 + 3524TIP3 OH229440 6.439 3.840 2.701 0.2491 0.6791 0.0302 + 3524TIP3 H129441 6.392 3.760 2.722 1.9510 -0.3928 -0.0825 + 3524TIP3 H229442 6.381 3.910 2.732 -2.3185 -0.4238 -1.9044 + 3525TIP3 OH229443 5.742 1.581 9.585 -0.7231 -0.1759 -0.3900 + 3525TIP3 H129444 5.672 1.621 9.635 -1.6304 -1.4846 -0.5648 + 3525TIP3 H229445 5.817 1.580 9.644 -1.5653 -1.0048 0.7072 + 3526TIP3 OH229446 1.609 5.442 0.389 0.1905 -0.0413 -0.3589 + 3526TIP3 H129447 1.642 5.444 0.479 1.2510 -2.5736 -0.6038 + 3526TIP3 H229448 1.668 5.383 0.343 -0.3949 1.0813 -2.7358 + 3527TIP3 OH229449 2.610 6.664 7.142 -0.7356 0.0223 -0.2262 + 3527TIP3 H129450 2.635 6.579 7.176 -2.7453 0.0442 1.5482 + 3527TIP3 H229451 2.648 6.668 7.054 0.8346 -1.9523 0.2987 + 3528TIP3 OH229452 3.272 5.041 9.626 -0.2276 -0.6266 0.5956 + 3528TIP3 H129453 3.238 4.952 9.635 0.5828 -0.8050 2.2400 + 3528TIP3 H229454 3.341 5.047 9.692 1.3270 0.4816 -1.0623 + 3529TIP3 OH229455 0.166 0.944 1.645 0.0562 -0.0399 0.2925 + 3529TIP3 H129456 0.229 0.875 1.666 0.1382 -0.0479 0.0300 + 3529TIP3 H229457 0.154 0.936 1.550 0.9876 1.0899 0.0563 + 3530TIP3 OH229458 5.519 2.742 3.355 -0.0030 -0.3136 0.1695 + 3530TIP3 H129459 5.594 2.751 3.414 -0.6499 -1.9822 1.3264 + 3530TIP3 H229460 5.488 2.832 3.342 2.0444 0.4003 -0.1949 + 3531TIP3 OH229461 4.037 1.578 0.917 0.2143 0.1711 -0.1540 + 3531TIP3 H129462 4.101 1.641 0.884 -0.4903 2.2219 2.0809 + 3531TIP3 H229463 4.006 1.616 0.999 -1.8842 -2.0705 0.2152 + 3532TIP3 OH229464 0.912 4.835 1.112 -0.4587 -0.2701 0.1703 + 3532TIP3 H129465 0.940 4.923 1.087 1.9375 -0.7040 1.1151 + 3532TIP3 H229466 0.846 4.850 1.181 2.1379 0.8854 2.6021 + 3533TIP3 OH229467 4.742 0.757 2.295 0.4755 0.4245 0.1400 + 3533TIP3 H129468 4.674 0.762 2.363 -1.2374 -3.2128 -1.0003 + 3533TIP3 H229469 4.701 0.795 2.217 -0.1256 -1.2166 -0.3910 + 3534TIP3 OH229470 3.689 1.783 3.435 0.1666 0.4402 -0.3455 + 3534TIP3 H129471 3.622 1.718 3.413 -1.1764 2.3167 -2.0868 + 3534TIP3 H229472 3.704 1.770 3.529 -1.1784 -1.3230 -0.3071 + 3535TIP3 OH229473 2.838 2.516 7.391 -0.7824 -0.6039 -0.0823 + 3535TIP3 H129474 2.829 2.603 7.351 -0.4234 0.1079 1.3362 + 3535TIP3 H229475 2.772 2.463 7.346 -1.4385 0.5617 -0.5474 + 3536TIP3 OH229476 3.748 2.228 8.902 0.2713 -0.2356 -0.7508 + 3536TIP3 H129477 3.819 2.198 8.958 -0.4486 0.6969 0.7213 + 3536TIP3 H229478 3.669 2.216 8.955 -0.1737 3.2108 -0.4226 + 3537TIP3 OH229479 3.217 0.271 1.466 0.3603 -0.0018 -0.0850 + 3537TIP3 H129480 3.134 0.225 1.482 0.8560 -0.5251 1.0993 + 3537TIP3 H229481 3.228 0.327 1.542 0.3207 1.2925 -0.9954 + 3538TIP3 OH229482 1.884 4.452 8.743 -0.4555 -0.3210 -0.3001 + 3538TIP3 H129483 1.968 4.458 8.697 -0.2004 -1.1741 0.0558 + 3538TIP3 H229484 1.853 4.364 8.725 -1.2911 -0.0071 -0.4346 + 3539TIP3 OH229485 1.330 5.588 6.865 0.2048 -0.5780 0.3360 + 3539TIP3 H129486 1.342 5.513 6.806 -1.9259 -0.6523 -0.0864 + 3539TIP3 H229487 1.241 5.619 6.846 0.8253 1.7404 0.8951 + 3540TIP3 OH229488 5.563 3.340 8.094 0.5110 0.6274 0.3326 + 3540TIP3 H129489 5.504 3.308 8.024 -0.0357 -1.4774 1.6465 + 3540TIP3 H229490 5.507 3.343 8.172 1.1474 2.8076 0.7525 + 3541TIP3 OH229491 1.068 0.612 8.311 0.3500 0.2712 0.0696 + 3541TIP3 H129492 1.162 0.629 8.320 0.7842 -0.8707 -1.5964 + 3541TIP3 H229493 1.029 0.645 8.391 2.1827 0.7841 0.8019 + 3542TIP3 OH229494 5.032 4.496 9.159 0.3028 -0.4305 0.1864 + 3542TIP3 H129495 5.062 4.506 9.250 -1.7676 1.1424 0.7747 + 3542TIP3 H229496 5.063 4.575 9.115 -1.8330 0.6587 0.5237 + 3543TIP3 OH229497 4.741 2.733 8.878 0.1863 -0.2821 0.7005 + 3543TIP3 H129498 4.665 2.684 8.910 -0.8459 -0.5293 -1.8717 + 3543TIP3 H229499 4.711 2.824 8.878 -2.0723 -0.6717 -4.5034 + 3544TIP3 OH229500 6.001 5.335 9.350 -0.1527 -0.0393 0.8790 + 3544TIP3 H129501 6.029 5.288 9.428 0.7739 -0.4115 0.3313 + 3544TIP3 H229502 6.008 5.427 9.373 1.6231 -0.1131 0.7386 + 3545TIP3 OH229503 1.326 0.501 7.670 -0.3164 -0.1591 -0.1964 + 3545TIP3 H129504 1.413 0.471 7.646 0.6000 0.8542 1.6651 + 3545TIP3 H229505 1.292 0.432 7.728 0.0567 0.3599 0.6499 + 3546TIP3 OH229506 5.443 0.020 9.889 -0.2435 -0.0422 0.3289 + 3546TIP3 H129507 5.538 0.032 9.900 -0.2750 -0.0540 0.6124 + 3546TIP3 H229508 5.418 0.090 9.829 -0.2311 0.6269 1.0903 + 3547TIP3 OH229509 4.488 6.402 8.356 0.6794 0.1496 0.0496 + 3547TIP3 H129510 4.544 6.326 8.366 0.6792 0.1788 0.2942 + 3547TIP3 H229511 4.446 6.390 8.271 0.5734 -0.1932 0.1485 + 3548TIP3 OH229512 0.767 3.559 0.651 -0.1869 0.7417 -0.3257 + 3548TIP3 H129513 0.848 3.585 0.695 -0.0311 -0.6826 0.2808 + 3548TIP3 H229514 0.760 3.619 0.577 0.9503 1.4695 0.1259 + 3549TIP3 OH229515 5.877 4.698 7.612 -0.3423 -0.7840 0.2907 + 3549TIP3 H129516 5.970 4.693 7.590 0.1349 0.6651 1.7782 + 3549TIP3 H229517 5.855 4.791 7.601 -0.7270 -0.4570 3.1264 + 3550TIP3 OH229518 4.821 1.901 1.140 -0.6735 0.2268 0.4778 + 3550TIP3 H129519 4.894 1.863 1.189 -1.2191 0.4579 1.4948 + 3550TIP3 H229520 4.858 1.920 1.053 0.3723 0.0090 0.8589 + 3551TIP3 OH229521 1.558 2.252 9.250 0.0253 0.5789 0.2407 + 3551TIP3 H129522 1.474 2.298 9.253 -0.0779 0.4748 -0.7083 + 3551TIP3 H229523 1.601 2.274 9.333 -0.4685 1.5322 0.2557 + 3552TIP3 OH229524 1.224 2.875 2.148 -0.0277 -0.4457 -0.0081 + 3552TIP3 H129525 1.156 2.820 2.187 -1.3314 1.0295 -0.1066 + 3552TIP3 H229526 1.289 2.885 2.217 -0.0397 -1.6103 0.2014 + 3553TIP3 OH229527 6.259 6.563 2.254 0.3594 0.0996 0.1814 + 3553TIP3 H129528 6.330 6.626 2.269 0.5937 -0.2400 0.5326 + 3553TIP3 H229529 6.299 6.478 2.272 -0.5951 0.0053 2.1843 + 3554TIP3 OH229530 0.088 6.067 2.760 -0.3578 0.7362 -0.3402 + 3554TIP3 H129531 0.073 5.973 2.760 2.1554 0.2756 0.1255 + 3554TIP3 H229532 0.000 6.105 2.752 -1.3560 -1.6273 -1.6956 + 3555TIP3 OH229533 1.645 0.293 9.146 0.8114 0.1929 0.2270 + 3555TIP3 H129534 1.684 0.376 9.121 0.5399 0.5025 0.8354 + 3555TIP3 H229535 1.558 0.294 9.106 1.2275 -0.3013 -0.7391 + 3556TIP3 OH229536 2.145 5.072 0.743 -0.2080 0.4924 0.2661 + 3556TIP3 H129537 2.181 5.159 0.763 -0.6083 0.5629 0.7094 + 3556TIP3 H229538 2.165 5.020 0.821 -0.5419 0.3728 0.2741 + 3557TIP3 OH229539 5.180 5.172 9.288 -0.1127 0.2594 0.1498 + 3557TIP3 H129540 5.269 5.200 9.266 -0.1057 0.4661 0.4442 + 3557TIP3 H229541 5.159 5.105 9.223 -1.4535 3.3721 -2.9771 + 3558TIP3 OH229542 1.976 5.783 2.027 0.1660 -0.4631 0.0062 + 3558TIP3 H129543 1.910 5.839 1.985 -1.0781 -3.2545 -2.1497 + 3558TIP3 H229544 1.940 5.766 2.114 -0.7521 0.0130 -0.2614 + 3559TIP3 OH229545 0.318 0.722 0.931 -0.1206 0.7075 -0.1735 + 3559TIP3 H129546 0.401 0.749 0.971 0.7688 -0.4115 -1.1825 + 3559TIP3 H229547 0.252 0.776 0.974 1.2502 2.4342 -0.1329 + 3560TIP3 OH229548 4.444 6.687 7.894 0.7504 -0.0502 0.2146 + 3560TIP3 H129549 4.472 6.777 7.882 2.8347 -0.9073 -2.0329 + 3560TIP3 H229550 4.505 6.635 7.842 -2.1431 -2.5328 -1.0365 + 3561TIP3 OH229551 6.454 1.698 0.879 0.2176 -0.0541 -0.2529 + 3561TIP3 H129552 6.515 1.755 0.832 0.8538 0.3279 0.9816 + 3561TIP3 H229553 6.384 1.756 0.908 -1.1247 -0.6080 -2.2332 + 3562TIP3 OH229554 2.314 4.778 1.815 -0.3330 -0.0177 -0.0340 + 3562TIP3 H129555 2.311 4.836 1.891 -0.1712 0.7271 -0.5872 + 3562TIP3 H229556 2.404 4.745 1.812 0.1012 1.1767 -0.7911 + 3563TIP3 OH229557 3.697 6.679 1.890 -0.0714 0.2676 -0.3798 + 3563TIP3 H129558 3.669 6.606 1.834 -0.6241 -0.3802 0.7121 + 3563TIP3 H229559 3.789 6.662 1.907 -0.0570 0.1337 -0.5797 + 3564TIP3 OH229560 2.545 6.006 0.855 -1.2666 -0.3063 0.2833 + 3564TIP3 H129561 2.527 6.002 0.949 -0.6083 -3.2651 0.4041 + 3564TIP3 H229562 2.629 6.053 0.849 -0.6883 -1.1357 1.3437 + 3565TIP3 OH229563 0.046 6.343 8.801 -0.4708 -0.0931 0.1171 + 3565TIP3 H129564 0.075 6.369 8.713 -0.5913 -2.0786 -0.5456 + 3565TIP3 H229565 -0.045 6.316 8.788 -0.4354 -0.5581 0.8364 + 3566TIP3 OH229566 2.061 2.358 0.376 0.8065 -0.0138 0.5433 + 3566TIP3 H129567 2.018 2.429 0.424 2.3865 -0.0337 2.1034 + 3566TIP3 H229568 2.121 2.320 0.440 1.2175 -1.6660 -0.7747 + 3567TIP3 OH229569 1.193 3.124 8.613 -0.0397 -0.9671 0.0754 + 3567TIP3 H129570 1.122 3.181 8.642 -0.0276 0.2514 -2.0637 + 3567TIP3 H229571 1.155 3.069 8.545 0.4716 -2.0956 0.6708 + 3568TIP3 OH229572 3.333 1.419 2.973 0.1048 1.1140 -0.7534 + 3568TIP3 H129573 3.246 1.440 3.008 0.6917 -0.0807 1.6227 + 3568TIP3 H229574 3.337 1.323 2.976 1.0351 1.0811 -2.1397 + 3569TIP3 OH229575 0.159 1.416 8.045 0.0179 -0.4886 0.2841 + 3569TIP3 H129576 0.218 1.350 8.008 -0.7169 -1.0436 0.0656 + 3569TIP3 H229577 0.166 1.405 8.140 -1.0595 -1.7873 0.2431 + 3570TIP3 OH229578 2.518 3.025 1.027 -0.0848 0.1615 0.2736 + 3570TIP3 H129579 2.468 3.079 0.966 -0.9168 0.3752 1.1290 + 3570TIP3 H229580 2.563 3.087 1.083 0.4595 -0.0376 0.0636 + 3571TIP3 OH229581 6.208 4.192 0.319 0.0479 0.9080 -0.5626 + 3571TIP3 H129582 6.303 4.201 0.308 0.4965 -1.5578 0.5106 + 3571TIP3 H229583 6.180 4.139 0.244 -0.0650 -0.1838 0.2212 + 3572TIP3 OH229584 3.432 4.598 6.592 0.6347 0.1559 0.0101 + 3572TIP3 H129585 3.477 4.627 6.513 1.1218 -1.9171 -0.5553 + 3572TIP3 H229586 3.371 4.669 6.612 -0.7727 0.0877 -3.2579 + 3573TIP3 OH229587 0.868 6.626 0.075 -0.0413 -0.0904 -0.8411 + 3573TIP3 H129588 0.955 6.665 0.076 -0.2388 0.3451 -0.7122 + 3573TIP3 H229589 0.880 6.542 0.030 0.8111 -0.8821 0.7698 + 3574TIP3 OH229590 0.365 1.918 8.068 -0.3864 -0.1812 -0.5285 + 3574TIP3 H129591 0.358 1.978 8.143 -0.1311 -0.3282 -0.3836 + 3574TIP3 H229592 0.281 1.873 8.066 -0.2399 -0.4930 -0.0507 + 3575TIP3 OH229593 0.560 2.301 0.854 -0.6317 -0.3580 -0.0764 + 3575TIP3 H129594 0.509 2.372 0.893 -1.1478 -0.0573 -1.2356 + 3575TIP3 H229595 0.574 2.329 0.763 2.4677 0.0434 0.4126 + 3576TIP3 OH229596 1.133 6.353 1.534 0.1310 0.4938 0.0690 + 3576TIP3 H129597 1.069 6.423 1.527 -0.6148 -0.2053 -0.2411 + 3576TIP3 H229598 1.178 6.370 1.617 -1.9383 -0.1897 1.4215 + 3577TIP3 OH229599 0.660 1.142 7.960 -0.1922 -0.4004 0.3512 + 3577TIP3 H129600 0.587 1.113 7.905 -1.5910 1.4107 1.1725 + 3577TIP3 H229601 0.623 1.151 8.047 0.2239 3.1967 0.2952 + 3578TIP3 OH229602 3.654 1.524 1.869 -0.1014 0.2528 -0.6571 + 3578TIP3 H129603 3.606 1.457 1.820 -0.1119 -0.7705 0.6894 + 3578TIP3 H229604 3.746 1.505 1.850 -0.0468 -0.8673 0.5417 + 3579TIP3 OH229605 1.196 0.076 2.134 0.0855 -0.1369 0.2013 + 3579TIP3 H129606 1.209 0.059 2.228 1.4939 -1.8474 -0.2400 + 3579TIP3 H229607 1.196 0.171 2.127 -2.0357 0.1040 2.1489 + 3580TIP3 OH229608 3.584 1.641 7.828 -0.1169 0.0593 0.4861 + 3580TIP3 H129609 3.518 1.572 7.832 0.4280 -0.6124 -1.1335 + 3580TIP3 H229610 3.608 1.656 7.920 -1.4065 -0.7437 0.9917 + 3581TIP3 OH229611 5.168 5.506 2.402 -0.4650 0.0445 -0.3156 + 3581TIP3 H129612 5.255 5.520 2.363 -1.1337 -0.8305 -2.2524 + 3581TIP3 H229613 5.160 5.576 2.468 1.7163 0.0922 -0.0193 + 3582TIP3 OH229614 4.232 0.411 8.654 0.0128 -0.3162 -0.2170 + 3582TIP3 H129615 4.182 0.400 8.574 1.1088 -1.1272 -0.8219 + 3582TIP3 H229616 4.301 0.473 8.631 -1.8306 2.4858 1.1805 + 3583TIP3 OH229617 3.520 6.658 1.559 -0.2947 0.6422 0.4226 + 3583TIP3 H129618 3.612 6.673 1.581 -0.1994 2.3285 -0.8900 + 3583TIP3 H229619 3.507 6.704 1.476 -1.7486 -1.5345 -0.6606 + 3584TIP3 OH229620 5.621 2.095 0.919 -0.9126 -0.3507 -0.4532 + 3584TIP3 H129621 5.662 2.129 0.839 0.4405 1.0433 0.7697 + 3584TIP3 H229622 5.682 2.030 0.952 0.9826 2.3816 1.8680 + 3585TIP3 OH229623 1.613 2.125 9.946 -0.0182 -0.5251 -0.2177 + 3585TIP3 H129624 1.626 2.199 9.887 -0.0929 -1.2164 -1.1190 + 3585TIP3 H229625 1.667 2.145 10.022 -0.5366 0.7618 -0.1625 + 3586TIP3 OH229626 2.297 0.097 8.203 -0.0380 -0.0805 0.0496 + 3586TIP3 H129627 2.274 0.012 8.166 -0.4784 0.2920 -0.5569 + 3586TIP3 H229628 2.392 0.101 8.197 0.0771 -0.9091 0.9456 + 3587TIP3 OH229629 6.625 2.724 2.333 -0.6098 0.3394 0.0562 + 3587TIP3 H129630 6.589 2.682 2.256 1.4490 -1.7047 0.1056 + 3587TIP3 H229631 6.696 2.780 2.300 -0.1140 -0.0771 0.3882 + 3588TIP3 OH229632 2.673 2.872 9.144 0.0637 -0.2536 0.0993 + 3588TIP3 H129633 2.626 2.937 9.092 -0.7337 -0.6534 0.3033 + 3588TIP3 H229634 2.612 2.849 9.215 0.7963 -0.3524 0.7068 + 3589TIP3 OH229635 1.446 2.079 2.236 -0.6569 -0.2771 0.7210 + 3589TIP3 H129636 1.366 2.046 2.196 -0.0500 -2.8144 1.4301 + 3589TIP3 H229637 1.416 2.133 2.309 -1.7175 0.1558 -0.0141 + 3590TIP3 OH229638 6.125 1.944 8.015 0.1391 -0.0805 -0.0383 + 3590TIP3 H129639 6.177 1.954 7.935 1.8477 0.0525 1.0469 + 3590TIP3 H229640 6.083 2.030 8.027 1.3502 0.5058 0.1770 + 3591TIP3 OH229641 0.927 5.989 0.336 0.2466 0.1504 -0.3162 + 3591TIP3 H129642 0.905 5.987 0.430 -1.2953 -0.4304 -0.6591 + 3591TIP3 H229643 1.005 5.933 0.329 0.7714 0.7243 0.7004 + 3592TIP3 OH229644 6.139 5.986 9.325 0.1814 -0.6584 0.1769 + 3592TIP3 H129645 6.151 6.000 9.232 -1.9915 -0.7911 -0.1769 + 3592TIP3 H229646 6.069 6.047 9.349 -0.0585 -1.4159 1.4847 + 3593TIP3 OH229647 6.690 0.088 0.877 -0.0037 -0.1017 0.0455 + 3593TIP3 H129648 6.668 0.132 0.796 2.2801 -0.2921 -0.7578 + 3593TIP3 H229649 6.688 -0.006 0.855 0.0300 -0.1819 0.3774 + 3594TIP3 OH229650 3.731 6.628 1.150 -0.6264 -0.1473 0.5369 + 3594TIP3 H129651 3.765 6.540 1.159 1.7885 0.4451 -1.4209 + 3594TIP3 H229652 3.636 6.618 1.153 -0.4245 -2.7963 0.4434 + 3595TIP3 OH229653 3.137 2.078 9.304 0.5379 0.2406 -0.1096 + 3595TIP3 H129654 3.215 2.114 9.262 1.4982 -0.8851 0.6590 + 3595TIP3 H229655 3.080 2.053 9.231 0.1954 2.4395 -0.6760 + 3596TIP3 OH229656 2.314 2.716 0.139 -0.5995 -0.0874 -0.6579 + 3596TIP3 H129657 2.279 2.792 0.186 -1.7346 -0.1262 -1.3975 + 3596TIP3 H229658 2.291 2.641 0.194 1.4054 0.1350 0.5837 + 3597TIP3 OH229659 1.796 4.178 8.708 -0.3038 -0.2960 0.2963 + 3597TIP3 H129660 1.872 4.127 8.680 -0.4644 0.2660 -1.2688 + 3597TIP3 H229661 1.729 4.158 8.643 -0.8446 0.7603 0.5028 + 3598TIP3 OH229662 3.308 5.699 1.764 0.8011 -0.2804 -0.1000 + 3598TIP3 H129663 3.373 5.654 1.710 0.1486 -0.1486 -1.0141 + 3598TIP3 H229664 3.359 5.735 1.837 1.0851 -4.2307 1.9036 + 3599TIP3 OH229665 6.161 0.012 8.886 0.0897 -0.4047 -0.1501 + 3599TIP3 H129666 6.200 -0.062 8.839 1.0025 0.5189 -0.8997 + 3599TIP3 H229667 6.123 0.066 8.817 -0.3064 -0.0095 0.3686 + 3600TIP3 OH229668 2.276 2.075 9.393 0.1821 0.1265 -0.0723 + 3600TIP3 H129669 2.357 2.105 9.352 0.5497 0.0302 0.5800 + 3600TIP3 H229670 2.272 1.982 9.373 0.9484 -0.1713 1.0559 + 3601TIP3 OH229671 0.609 6.391 9.737 0.0287 -0.5504 0.7507 + 3601TIP3 H129672 0.624 6.482 9.711 -0.3366 -0.2750 1.4701 + 3601TIP3 H229673 0.687 6.345 9.707 -0.1703 -0.1679 -0.3900 + 3602TIP3 OH229674 6.519 4.161 8.153 -0.2121 0.2071 -0.0548 + 3602TIP3 H129675 6.544 4.073 8.125 1.3219 0.0277 1.6895 + 3602TIP3 H229676 6.455 4.147 8.222 2.1215 0.2457 2.2660 + 3603TIP3 OH229677 3.255 3.632 0.216 -0.4034 0.0743 0.1607 + 3603TIP3 H129678 3.224 3.587 0.294 -0.0753 0.5353 0.5644 + 3603TIP3 H229679 3.276 3.721 0.246 0.8076 -0.0748 -0.1936 + 3604TIP3 OH229680 0.057 0.212 8.518 0.4659 0.3589 0.4680 + 3604TIP3 H129681 0.019 0.174 8.597 0.6161 0.5834 0.6502 + 3604TIP3 H229682 -0.015 0.211 8.454 0.2345 0.5130 0.7191 + 3605TIP3 OH229683 6.475 1.734 9.246 0.4424 -0.2657 0.0548 + 3605TIP3 H129684 6.508 1.651 9.212 -1.4729 -0.6549 -1.0200 + 3605TIP3 H229685 6.536 1.800 9.213 1.5019 -1.1401 0.2088 + 3606TIP3 OH229686 2.558 2.371 8.469 0.0468 0.0151 0.6306 + 3606TIP3 H129687 2.464 2.370 8.485 0.1026 -0.3051 0.9475 + 3606TIP3 H229688 2.570 2.321 8.388 0.0686 -1.0813 1.2976 + 3607TIP3 OH229689 0.867 4.913 2.829 0.2753 -0.4351 0.0723 + 3607TIP3 H129690 0.896 5.001 2.853 1.3867 -1.0608 1.1373 + 3607TIP3 H229691 0.944 4.873 2.788 -0.6586 -0.4530 -1.7641 + 3608TIP3 OH229692 5.748 2.475 9.668 -0.1618 0.1645 0.2614 + 3608TIP3 H129693 5.822 2.456 9.611 -0.9629 -0.0528 -0.7337 + 3608TIP3 H229694 5.762 2.421 9.745 1.1675 0.7995 0.4849 + 3609TIP3 OH229695 1.524 5.736 2.430 -0.4338 -0.1902 -0.6305 + 3609TIP3 H129696 1.558 5.647 2.437 0.1169 0.1133 0.9755 + 3609TIP3 H229697 1.569 5.785 2.499 -0.7910 1.3215 -1.4194 + 3610TIP3 OH229698 0.060 4.832 9.066 0.1347 -0.1299 0.4659 + 3610TIP3 H129699 0.005 4.893 9.115 1.3037 0.7272 0.7704 + 3610TIP3 H229700 0.058 4.865 8.976 -0.9255 -0.9110 0.1822 + 3611TIP3 OH229701 1.001 1.880 9.559 0.0387 -0.4935 0.1753 + 3611TIP3 H129702 0.925 1.823 9.544 0.4683 -1.0507 0.1008 + 3611TIP3 H229703 1.006 1.888 9.654 -0.7012 0.3466 0.1527 + 3612TIP3 OH229704 5.243 2.910 0.225 -0.0808 -0.5530 -0.2479 + 3612TIP3 H129705 5.268 2.998 0.255 -0.4742 -0.2142 -0.8972 + 3612TIP3 H229706 5.148 2.907 0.236 -0.0986 -0.8025 -0.4641 + 3613TIP3 OH229707 1.204 3.075 8.039 -1.0271 -0.6833 -0.2096 + 3613TIP3 H129708 1.250 3.159 8.033 -1.7835 -0.2472 -0.1223 + 3613TIP3 H229709 1.176 3.058 7.949 -3.3604 0.6292 0.1827 + 3614TIP3 OH229710 5.515 0.820 2.549 0.2043 -0.3101 -0.5289 + 3614TIP3 H129711 5.447 0.757 2.525 -1.3787 0.2258 2.1413 + 3614TIP3 H229712 5.472 0.906 2.544 1.1834 0.2029 -0.4337 + 3615TIP3 OH229713 3.879 5.046 8.172 -0.4497 0.0355 0.7033 + 3615TIP3 H129714 3.854 5.103 8.100 1.4879 0.6692 0.4789 + 3615TIP3 H229715 3.876 4.957 8.135 1.0299 0.3958 -0.3345 + 3616TIP3 OH229716 5.433 0.202 2.100 0.5584 0.2600 0.1374 + 3616TIP3 H129717 5.485 0.213 2.020 -0.0239 -1.2982 -0.4771 + 3616TIP3 H229718 5.343 0.194 2.070 0.4401 -1.3939 0.8381 + 3617TIP3 OH229719 6.291 2.616 7.461 -0.3764 -0.3342 0.1567 + 3617TIP3 H129720 6.332 2.594 7.377 -0.7431 0.7591 -0.3137 + 3617TIP3 H229721 6.297 2.711 7.467 0.3553 -0.4565 1.7434 + 3618TIP3 OH229722 1.595 1.496 7.925 -0.4359 -0.0576 0.1640 + 3618TIP3 H129723 1.684 1.478 7.956 0.0485 0.9420 -0.5796 + 3618TIP3 H229724 1.595 1.590 7.907 -0.8366 -0.4939 -2.3592 + 3619TIP3 OH229725 4.137 4.136 6.932 -0.7159 0.5023 -0.1655 + 3619TIP3 H129726 4.213 4.108 6.984 -1.7199 0.0123 1.1141 + 3619TIP3 H229727 4.147 4.231 6.924 0.1068 0.4257 -0.1395 + 3620TIP3 OH229728 3.237 3.310 1.519 -0.4557 0.5910 0.5440 + 3620TIP3 H129729 3.154 3.268 1.495 -0.4305 0.0307 1.3937 + 3620TIP3 H229730 3.290 3.306 1.440 -0.0827 -1.9061 0.8390 + 3621TIP3 OH229731 5.089 0.551 2.711 -0.4178 0.1004 -0.2198 + 3621TIP3 H129732 5.176 0.516 2.693 -0.6209 -0.6508 0.2139 + 3621TIP3 H229733 5.101 0.611 2.785 -0.4838 -1.1006 0.7952 + 3622TIP3 OH229734 2.267 3.941 1.500 0.1588 0.1036 -0.2725 + 3622TIP3 H129735 2.299 3.973 1.416 0.6905 0.6504 0.1234 + 3622TIP3 H229736 2.181 3.981 1.511 -0.1003 -0.3227 -0.7567 + 3623TIP3 OH229737 3.064 4.023 1.165 0.1169 -0.3137 -0.7352 + 3623TIP3 H129738 2.999 3.981 1.222 1.8368 -0.7158 1.0449 + 3623TIP3 H229739 3.125 3.954 1.142 0.0050 0.0747 -2.3353 + 3624TIP3 OH229740 2.097 3.107 2.560 0.1267 -0.3041 -0.1600 + 3624TIP3 H129741 2.021 3.050 2.571 -0.0032 0.0136 0.7195 + 3624TIP3 H229742 2.148 3.093 2.640 0.4992 0.2201 -0.3036 + 3625TIP3 OH229743 1.656 3.478 8.543 0.5562 0.0470 -0.2899 + 3625TIP3 H129744 1.711 3.555 8.555 1.1243 -0.5800 1.4121 + 3625TIP3 H229745 1.697 3.411 8.596 -0.8362 -0.9781 -0.4572 + 3626TIP3 OH229746 5.227 6.228 7.462 -0.0895 -0.0145 -0.1157 + 3626TIP3 H129747 5.205 6.249 7.372 1.3888 1.5101 -0.1780 + 3626TIP3 H229748 5.288 6.155 7.456 -2.2483 -1.9409 -0.1184 + 3627TIP3 OH229749 3.414 6.650 2.467 -0.4299 -0.4798 0.4652 + 3627TIP3 H129750 3.475 6.645 2.541 0.5070 -1.0344 -0.3200 + 3627TIP3 H229751 3.348 6.583 2.486 -0.2946 -0.4952 0.8889 + 3628TIP3 OH229752 6.271 6.316 2.761 -0.0133 -0.6578 0.0397 + 3628TIP3 H129753 6.305 6.398 2.727 0.6853 -1.3274 -0.9363 + 3628TIP3 H229754 6.177 6.319 2.742 0.0308 -0.1418 -0.0950 + 3629TIP3 OH229755 3.875 3.869 7.110 -0.3838 0.0256 0.0198 + 3629TIP3 H129756 3.861 3.941 7.048 -1.4775 1.2429 1.5978 + 3629TIP3 H229757 3.954 3.894 7.158 -0.3636 -0.1914 0.0999 + 3630TIP3 OH229758 4.454 5.073 1.592 -0.4107 -0.2375 0.4629 + 3630TIP3 H129759 4.418 4.996 1.636 -0.7930 -0.3273 0.0091 + 3630TIP3 H229760 4.537 5.090 1.635 -1.4434 0.5874 2.2435 + 3631TIP3 OH229761 6.305 4.078 2.763 0.2979 -0.1554 -0.0868 + 3631TIP3 H129762 6.357 4.140 2.815 0.8791 -1.7124 1.2833 + 3631TIP3 H229763 6.215 4.108 2.773 0.5907 0.5928 0.3938 + 3632TIP3 OH229764 2.994 3.784 2.464 -0.8127 0.0900 0.3697 + 3632TIP3 H129765 3.044 3.744 2.535 -0.4928 -0.9022 -0.4020 + 3632TIP3 H229766 2.922 3.830 2.509 -1.4665 -1.7247 1.2684 + 3633TIP3 OH229767 0.171 4.675 2.996 -0.1301 0.3312 0.2252 + 3633TIP3 H129768 0.244 4.626 3.034 0.4293 -0.3858 -1.6606 + 3633TIP3 H229769 0.195 4.767 3.008 0.3528 0.1190 0.9523 + 3634TIP3 OH229770 3.879 4.905 2.433 -0.2012 -0.0964 -0.2907 + 3634TIP3 H129771 3.815 4.947 2.491 0.4008 -1.0207 1.0916 + 3634TIP3 H229772 3.908 4.974 2.374 -0.2185 1.0992 1.0645 + 3635TIP3 OH229773 4.537 5.521 9.834 -0.2653 -0.1568 -0.0596 + 3635TIP3 H129774 4.497 5.597 9.791 -0.7705 0.1790 0.9718 + 3635TIP3 H229775 4.554 5.551 9.923 -0.1743 -1.1626 0.2702 + 3636TIP3 OH229776 4.173 5.194 1.709 -0.6103 -0.1689 0.0401 + 3636TIP3 H129777 4.140 5.219 1.623 -0.6219 -0.6399 -0.0926 + 3636TIP3 H229778 4.223 5.114 1.693 -0.9168 -0.4621 0.5248 + 3637TIP3 OH229779 2.227 4.299 0.084 -0.8255 -0.3113 0.3438 + 3637TIP3 H129780 2.237 4.359 0.158 -0.6023 1.7282 -1.2342 + 3637TIP3 H229781 2.203 4.215 0.124 -1.4968 0.8867 2.6596 + 3638TIP3 OH229782 4.675 5.502 1.907 0.0473 -0.0283 0.0274 + 3638TIP3 H129783 4.627 5.578 1.942 1.7985 0.6584 1.0462 + 3638TIP3 H229784 4.692 5.525 1.816 -1.2525 -0.1638 -0.2810 + 3639TIP3 OH229785 4.783 6.642 7.305 -0.5922 0.1172 -0.7245 + 3639TIP3 H129786 4.753 6.733 7.299 0.7000 0.6219 0.0627 + 3639TIP3 H229787 4.775 6.608 7.216 -1.5455 0.8425 -0.9303 + 3640TIP3 OH229788 2.926 5.169 2.073 0.1723 0.3223 0.0926 + 3640TIP3 H129789 2.917 5.078 2.047 0.2730 0.2599 0.2742 + 3640TIP3 H229790 2.889 5.219 1.999 -0.2021 0.1269 0.1449 + 3641TIP3 OH229791 0.995 1.471 6.653 0.2719 -0.3677 0.0553 + 3641TIP3 H129792 1.014 1.565 6.647 -0.5524 -0.2799 -2.4976 + 3641TIP3 H229793 0.900 1.468 6.664 0.0433 -0.8803 -1.8199 + 3642TIP3 OH229794 2.644 0.272 7.244 0.2128 0.8204 -0.0960 + 3642TIP3 H129795 2.627 0.325 7.167 0.1013 -1.1599 -1.4959 + 3642TIP3 H229796 2.628 0.182 7.216 -0.9227 0.0982 2.5358 + 3643TIP3 OH229797 0.429 2.509 8.941 -0.4816 0.0675 -0.3898 + 3643TIP3 H129798 0.468 2.548 8.863 0.4044 1.2619 0.6001 + 3643TIP3 H229799 0.482 2.544 9.014 -1.6809 -0.4836 0.7865 + 3644TIP3 OH229800 1.909 1.475 2.772 -0.3456 0.0145 -0.4104 + 3644TIP3 H129801 1.950 1.519 2.697 -0.2000 0.3819 -0.1195 + 3644TIP3 H229802 1.961 1.503 2.847 -0.6176 -0.1854 -0.1462 + 3645TIP3 OH229803 0.581 1.627 2.097 0.1119 -0.5210 -0.3731 + 3645TIP3 H129804 0.601 1.720 2.093 0.6679 -0.6489 -0.6492 + 3645TIP3 H229805 0.532 1.609 2.017 0.4728 -0.5717 -0.5850 + 3646TIP3 OH229806 3.404 1.867 7.800 0.0376 0.1463 -0.3330 + 3646TIP3 H129807 3.424 1.913 7.718 0.8148 0.9420 0.2749 + 3646TIP3 H229808 3.469 1.797 7.805 0.4628 0.5508 -0.0593 + 3647TIP3 OH229809 3.994 2.031 0.962 -0.2152 -0.3529 0.2970 + 3647TIP3 H129810 3.908 2.000 0.933 -0.1949 -0.2907 0.1682 + 3647TIP3 H229811 3.980 2.059 1.052 -0.1448 -1.0885 0.5449 + 3648TIP3 OH229812 1.723 3.976 7.922 1.2531 -0.1342 -0.0003 + 3648TIP3 H129813 1.745 3.923 7.846 1.1003 0.0940 -0.2067 + 3648TIP3 H229814 1.793 4.042 7.926 2.4043 -1.3466 1.2543 + 3649TIP3 OH229815 2.606 3.100 7.201 0.0367 0.5241 -0.5604 + 3649TIP3 H129816 2.548 3.025 7.214 0.1960 0.6053 0.8012 + 3649TIP3 H229817 2.551 3.165 7.156 -0.9647 0.6066 0.7060 + 3650TIP3 OH229818 1.165 0.176 8.745 0.0564 0.0592 -0.0810 + 3650TIP3 H129819 1.151 0.262 8.705 0.0476 -0.2999 -0.8802 + 3650TIP3 H229820 1.077 0.141 8.759 0.0497 0.3581 0.6588 + 3651TIP3 OH229821 6.366 2.124 8.267 0.1506 -0.5886 -0.0339 + 3651TIP3 H129822 6.272 2.142 8.270 0.3064 0.1876 0.3980 + 3651TIP3 H229823 6.372 2.029 8.256 -0.6852 -0.5969 -0.4542 + 3652TIP3 OH229824 1.172 1.269 1.167 1.3542 -0.3965 -0.0014 + 3652TIP3 H129825 1.178 1.350 1.219 3.9528 -0.0838 -0.6512 + 3652TIP3 H229826 1.175 1.199 1.232 0.2879 0.0162 0.5026 + 3653TIP3 OH229827 2.229 0.437 9.023 -0.6471 0.0442 -0.2278 + 3653TIP3 H129828 2.292 0.503 8.993 1.2896 -0.8376 1.6063 + 3653TIP3 H229829 2.169 0.485 9.080 -0.2963 0.5242 -0.2581 + 3654TIP3 OH229830 5.854 5.968 0.181 -0.0780 0.1508 -0.1066 + 3654TIP3 H129831 5.880 5.876 0.172 1.5884 0.6358 -0.5690 + 3654TIP3 H229832 5.915 6.004 0.246 -1.5567 0.6347 1.0701 + 3655TIP3 OH229833 0.281 6.189 9.289 0.2248 0.1116 0.0574 + 3655TIP3 H129834 0.278 6.264 9.229 0.3033 -1.5555 -2.1789 + 3655TIP3 H229835 0.191 6.156 9.291 0.7971 -1.9213 -2.1116 + 3656TIP3 OH229836 6.300 0.723 2.011 -0.6843 0.2809 -0.1188 + 3656TIP3 H129837 6.242 0.665 2.059 -0.3477 -0.4850 -0.6187 + 3656TIP3 H229838 6.247 0.801 1.994 -1.5700 -0.3991 -0.5612 + 3657TIP3 OH229839 5.367 0.847 9.742 -0.1995 0.4736 -0.7187 + 3657TIP3 H129840 5.357 0.878 9.831 -0.8134 0.3567 -0.7466 + 3657TIP3 H229841 5.299 0.892 9.692 0.8116 1.3783 -1.3537 + 3658TIP3 OH229842 4.225 0.204 7.443 -0.2121 0.7647 -0.3438 + 3658TIP3 H129843 4.188 0.284 7.482 -1.5312 0.9087 -1.7850 + 3658TIP3 H229844 4.166 0.134 7.472 0.4789 0.4224 0.2597 + 3659TIP3 OH229845 0.276 2.550 7.579 -0.2467 0.1782 -0.4922 + 3659TIP3 H129846 0.272 2.557 7.483 -0.2847 2.5174 -0.3796 + 3659TIP3 H229847 0.221 2.621 7.610 -0.2243 -0.5409 1.2909 + 3660TIP3 OH229848 4.573 6.464 9.388 -0.4618 -0.0964 0.2708 + 3660TIP3 H129849 4.635 6.529 9.355 1.0867 -0.8957 1.4692 + 3660TIP3 H229850 4.499 6.516 9.420 -0.4339 0.8864 -1.1581 + 3661TIP3 OH229851 4.504 3.543 0.281 0.0781 0.1659 0.2367 + 3661TIP3 H129852 4.548 3.523 0.364 -1.0157 -1.6838 0.4402 + 3661TIP3 H229853 4.418 3.502 0.289 -0.1358 0.1227 -1.7266 + 3662TIP3 OH229854 1.849 1.496 9.576 0.8875 -0.4999 -0.0363 + 3662TIP3 H129855 1.895 1.579 9.580 -0.0955 0.0017 1.6665 + 3662TIP3 H229856 1.769 1.516 9.526 0.9761 -0.5994 -0.2198 + 3663TIP3 OH229857 3.876 2.070 6.774 0.0884 0.4090 0.5163 + 3663TIP3 H129858 3.828 2.027 6.703 2.2659 -0.3887 -0.5667 + 3663TIP3 H229859 3.912 1.998 6.826 -1.0739 0.9888 2.2058 + 3664TIP3 OH229860 2.993 2.817 0.716 0.8415 0.0199 0.2356 + 3664TIP3 H129861 3.023 2.817 0.807 -1.3273 -1.1542 1.0084 + 3664TIP3 H229862 2.947 2.901 0.706 1.9551 0.6106 -0.1338 + 3665TIP3 OH229863 0.245 2.702 0.909 0.0350 -0.3622 1.0096 + 3665TIP3 H129864 0.317 2.702 0.972 0.4870 0.6765 0.5191 + 3665TIP3 H229865 0.282 2.742 0.830 -1.3030 1.0563 1.0485 + 3666TIP3 OH229866 1.770 0.708 0.769 -0.5140 0.2200 -0.5066 + 3666TIP3 H129867 1.797 0.669 0.686 -1.4284 -0.6749 -0.4072 + 3666TIP3 H229868 1.841 0.687 0.829 -1.5992 -2.6734 -0.0771 + 3667TIP3 OH229869 2.109 2.750 1.499 -0.7007 0.1696 -0.0339 + 3667TIP3 H129870 2.033 2.774 1.446 0.8420 0.8375 -2.0613 + 3667TIP3 H229871 2.131 2.661 1.469 -0.0206 0.4212 -0.2913 + 3668TIP3 OH229872 2.113 6.223 2.047 0.1040 0.3569 -0.0195 + 3668TIP3 H129873 2.030 6.269 2.056 -0.7212 -1.1331 0.2686 + 3668TIP3 H229874 2.178 6.293 2.039 -1.1855 1.5553 -0.5154 + 3669TIP3 OH229875 0.160 0.140 1.664 -0.2370 0.0929 -0.4047 + 3669TIP3 H129876 0.118 0.219 1.699 -0.0182 -0.0243 0.1370 + 3669TIP3 H229877 0.089 0.089 1.625 -0.4810 0.2373 -0.1481 + 3670TIP3 OH229878 1.011 5.875 7.450 0.7263 0.0204 0.2274 + 3670TIP3 H129879 0.932 5.926 7.465 -1.0472 -2.1174 -1.2871 + 3670TIP3 H229880 0.999 5.795 7.500 0.9702 -1.1820 -1.5294 + 3671TIP3 OH229881 2.632 4.964 1.983 0.0909 0.7286 -0.3430 + 3671TIP3 H129882 2.581 4.989 2.060 -0.5441 -0.5875 -0.3103 + 3671TIP3 H229883 2.716 4.936 2.019 -0.4852 -0.6650 -0.0208 + 3672TIP3 OH229884 6.326 5.974 9.509 -0.1762 -0.5698 0.3065 + 3672TIP3 H129885 6.270 6.003 9.437 0.9568 -0.4112 -0.5488 + 3672TIP3 H229886 6.380 5.905 9.471 -1.5459 -2.5619 1.8198 + 3673TIP3 OH229887 0.272 5.657 9.289 0.7411 0.3142 0.2104 + 3673TIP3 H129888 0.306 5.716 9.356 2.6017 1.3363 -1.5014 + 3673TIP3 H229889 0.215 5.713 9.235 0.1464 -0.2102 0.2856 + 3674TIP3 OH229890 6.174 5.303 7.751 0.0770 0.1314 -0.3560 + 3674TIP3 H129891 6.139 5.329 7.666 1.8644 -0.4664 -1.3121 + 3674TIP3 H229892 6.227 5.377 7.780 -0.9631 0.5597 0.5332 + 3675TIP3 OH229893 0.633 3.932 7.747 -0.2446 -0.3153 0.0380 + 3675TIP3 H129894 0.665 3.869 7.812 -1.9787 0.4361 1.7246 + 3675TIP3 H229895 0.687 4.010 7.761 -0.3802 -0.2748 0.3482 + 3676TIP3 OH229896 3.238 0.035 1.140 0.2455 -0.5079 -0.5097 + 3676TIP3 H129897 3.161 0.009 1.191 0.5217 -0.3960 -0.0370 + 3676TIP3 H229898 3.212 0.018 1.049 0.7021 -3.3142 -0.2216 + 3677TIP3 OH229899 6.282 0.895 8.058 -0.4559 0.0307 -0.2101 + 3677TIP3 H129900 6.246 0.974 8.098 1.5608 0.6378 0.5253 + 3677TIP3 H229901 6.354 0.927 8.003 -0.1718 -1.2238 -0.6070 + 3678TIP3 OH229902 2.849 0.782 1.084 -0.5824 -0.5239 0.2708 + 3678TIP3 H129903 2.931 0.817 1.118 -1.0592 0.6993 0.2341 + 3678TIP3 H229904 2.826 0.711 1.144 0.3751 -0.7246 0.4106 + 3679TIP3 OH229905 4.960 2.767 2.639 0.1068 0.1962 0.3479 + 3679TIP3 H129906 4.904 2.830 2.682 -0.8275 -0.8539 0.7164 + 3679TIP3 H229907 4.975 2.803 2.551 -1.6689 0.1920 0.0183 + 3680TIP3 OH229908 2.398 1.075 7.454 -0.7120 -0.3273 -0.4054 + 3680TIP3 H129909 2.361 1.019 7.522 0.0344 1.1442 1.2909 + 3680TIP3 H229910 2.350 1.051 7.375 -2.2440 -1.4935 0.8055 + 3681TIP3 OH229911 6.699 6.540 0.783 0.1075 -0.2809 0.4536 + 3681TIP3 H129912 6.753 6.546 0.704 -0.0343 0.8716 0.4310 + 3681TIP3 H229913 6.754 6.494 0.846 0.8265 0.1765 0.1784 + 3682TIP3 OH229914 6.166 4.948 7.094 -0.4182 0.0635 0.8349 + 3682TIP3 H129915 6.086 4.942 7.147 -1.3734 -0.5500 -0.6347 + 3682TIP3 H229916 6.153 5.025 7.040 -0.6569 -0.8178 -0.4005 + 3683TIP3 OH229917 5.077 4.085 7.744 -0.5263 0.1059 -0.4189 + 3683TIP3 H129918 5.019 4.100 7.818 0.4662 -1.0584 0.6608 + 3683TIP3 H229919 5.065 3.992 7.723 2.0858 -0.6586 0.9704 + 3684TIP3 OH229920 0.867 6.542 9.048 -0.3221 0.0982 0.0622 + 3684TIP3 H129921 0.798 6.482 9.022 -0.7248 1.4774 -2.4153 + 3684TIP3 H229922 0.948 6.495 9.029 -0.6250 -0.1329 -0.7129 + 3685TIP3 OH229923 3.212 1.457 8.105 0.3640 -0.5486 0.2260 + 3685TIP3 H129924 3.259 1.433 8.185 -0.8276 -1.4544 0.7024 + 3685TIP3 H229925 3.134 1.401 8.106 -0.7809 0.9545 -0.4583 + 3686TIP3 OH229926 4.573 5.005 7.360 -0.2586 0.7300 0.8721 + 3686TIP3 H129927 4.562 5.090 7.402 2.3451 0.8881 1.4022 + 3686TIP3 H229928 4.555 5.022 7.267 -3.3136 0.9776 1.3777 + 3687TIP3 OH229929 4.432 4.917 2.347 -0.6589 0.8473 0.2110 + 3687TIP3 H129930 4.475 4.891 2.428 -0.8212 0.2862 0.1221 + 3687TIP3 H229931 4.347 4.872 2.350 -0.1701 -0.1988 -0.8549 + 3688TIP3 OH229932 5.746 3.446 7.405 -0.8966 -0.4730 -0.1362 + 3688TIP3 H129933 5.757 3.515 7.340 1.2933 -1.3198 -0.7462 + 3688TIP3 H229934 5.754 3.364 7.356 1.5542 -1.1458 1.2153 + 3689TIP3 OH229935 1.257 4.435 2.610 -0.2661 -0.0657 0.2646 + 3689TIP3 H129936 1.240 4.475 2.696 -0.7775 -0.8054 0.5215 + 3689TIP3 H229937 1.348 4.407 2.615 -1.0470 -2.8323 1.7762 + 3690TIP3 OH229938 1.498 0.063 8.195 0.5100 -0.5678 0.2965 + 3690TIP3 H129939 1.450 0.060 8.277 0.3097 -1.4582 0.1631 + 3690TIP3 H229940 1.590 0.057 8.221 0.5347 0.5302 0.5173 + 3691TIP3 OH229941 4.576 2.331 9.221 0.0508 0.0139 0.0709 + 3691TIP3 H129942 4.592 2.240 9.244 1.0744 -0.7159 -3.1158 + 3691TIP3 H229943 4.518 2.327 9.145 0.1152 2.0355 -0.1471 + 3692TIP3 OH229944 1.444 4.908 3.180 -0.5396 -0.3465 -0.4466 + 3692TIP3 H129945 1.510 4.841 3.196 1.1805 1.5735 1.0083 + 3692TIP3 H229946 1.381 4.867 3.121 1.4888 -2.5497 -1.1993 + 3693TIP3 OH229947 2.964 1.927 7.511 -0.1496 0.0298 0.0095 + 3693TIP3 H129948 2.932 1.871 7.440 -0.4141 0.4368 -0.1916 + 3693TIP3 H229949 2.930 1.886 7.591 -1.7943 0.8439 -0.2328 + 3694TIP3 OH229950 4.803 1.317 9.268 0.4158 -0.0882 0.2743 + 3694TIP3 H129951 4.720 1.358 9.245 -1.1766 -2.6064 1.2098 + 3694TIP3 H229952 4.782 1.225 9.281 2.9930 -0.5036 2.3660 + 3695TIP3 OH229953 1.189 2.159 1.699 0.3684 -0.0864 0.2243 + 3695TIP3 H129954 1.162 2.068 1.689 0.4401 0.0016 -0.9518 + 3695TIP3 H229955 1.185 2.195 1.610 1.1453 0.8283 0.5413 + 3696TIP3 OH229956 3.512 5.364 7.596 -0.6531 -0.1427 0.9370 + 3696TIP3 H129957 3.578 5.333 7.533 -1.7905 -0.0402 -0.3423 + 3696TIP3 H229958 3.562 5.416 7.659 0.8340 -1.9483 1.3418 + 3697TIP3 OH229959 3.642 4.848 8.841 0.2624 -0.2687 -1.1063 + 3697TIP3 H129960 3.678 4.934 8.863 -1.5484 -0.2669 2.4254 + 3697TIP3 H229961 3.621 4.854 8.748 0.0653 3.1598 -0.9574 + 3698TIP3 OH229962 5.928 0.091 7.609 0.0641 0.7370 -0.7656 + 3698TIP3 H129963 5.895 0.022 7.552 0.7518 0.4077 -0.7645 + 3698TIP3 H229964 5.926 0.170 7.555 -1.4899 0.9013 -0.5238 + 3699TIP3 OH229965 6.179 5.428 6.654 -0.0738 -0.1058 -0.7447 + 3699TIP3 H129966 6.255 5.397 6.605 1.5453 0.1450 1.4404 + 3699TIP3 H229967 6.172 5.521 6.631 2.3653 0.7070 1.3973 + 3700TIP3 OH229968 5.655 1.236 8.086 0.4865 -0.4203 -0.1481 + 3700TIP3 H129969 5.701 1.293 8.025 2.0482 -0.2539 1.1132 + 3700TIP3 H229970 5.697 1.150 8.075 -1.1505 -1.1367 -1.2961 + 3701TIP3 OH229971 5.711 3.130 9.643 -0.5412 -0.4305 -0.8039 + 3701TIP3 H129972 5.755 3.152 9.725 1.7418 0.1663 -2.0852 + 3701TIP3 H229973 5.761 3.057 9.608 -3.1430 -2.4881 -0.4567 + 3702TIP3 OH229974 1.016 3.312 8.727 0.1269 0.1384 -0.4640 + 3702TIP3 H129975 0.994 3.390 8.777 -2.0090 0.3212 -1.5575 + 3702TIP3 H229976 0.971 3.241 8.772 -1.1131 0.1779 -1.5790 + 3703TIP3 OH229977 1.657 2.015 9.140 0.4207 -0.1938 0.5125 + 3703TIP3 H129978 1.699 2.086 9.189 2.1464 -1.5534 1.0874 + 3703TIP3 H229979 1.574 2.053 9.110 2.2266 2.8526 -1.1795 + 3704TIP3 OH229980 4.077 5.891 9.488 -0.2930 -0.2173 0.1063 + 3704TIP3 H129981 4.135 5.937 9.549 -1.2142 -0.6555 1.3563 + 3704TIP3 H229982 3.999 5.871 9.540 -1.3361 -0.1532 -1.3640 + 3705TIP3 OH229983 5.962 1.638 9.804 0.8475 0.1547 0.1846 + 3705TIP3 H129984 5.962 1.705 9.872 -0.6983 0.3921 -0.0211 + 3705TIP3 H229985 5.999 1.682 9.727 0.3922 0.5909 0.2154 + 3706TIP3 OH229986 0.719 2.134 3.234 -0.5074 0.2143 0.0917 + 3706TIP3 H129987 0.629 2.151 3.262 0.2217 -0.1295 2.8493 + 3706TIP3 H229988 0.720 2.040 3.213 -0.4862 -0.0820 1.3749 + 3707TIP3 OH229989 4.619 1.688 9.014 -0.2080 0.0916 0.4689 + 3707TIP3 H129990 4.574 1.610 9.046 -0.2941 -0.7160 -1.4636 + 3707TIP3 H229991 4.560 1.723 8.946 -0.3119 2.0362 1.4745 + 3708TIP3 OH229992 1.372 2.038 9.204 0.9436 -0.2113 0.3087 + 3708TIP3 H129993 1.290 2.048 9.252 0.8094 -1.2533 0.3228 + 3708TIP3 H229994 1.434 2.093 9.252 0.3623 0.2580 0.5416 + 3709TIP3 OH229995 3.679 6.492 9.671 -0.5385 0.1751 -0.1399 + 3709TIP3 H129996 3.675 6.587 9.684 -0.4656 0.5085 -2.1941 + 3709TIP3 H229997 3.666 6.481 9.577 -0.7029 -1.8774 0.0931 + 3710TIP3 OH229998 2.284 2.463 2.698 -0.3314 -0.2590 0.1085 + 3710TIP3 H129999 2.342 2.519 2.749 -0.8542 -0.0227 0.4473 + 3710TIP3 H230000 2.299 2.375 2.733 0.5769 -0.3676 -0.5038 + 3711TIP3 OH230001 4.940 1.915 9.820 0.4283 0.3535 0.4835 + 3711TIP3 H130002 4.968 1.866 9.897 -0.2508 -0.8198 -0.0013 + 3711TIP3 H230003 5.005 1.893 9.752 0.1794 0.1966 0.2941 + 3712TIP3 OH230004 3.605 5.486 8.856 -0.3637 -0.1691 -0.0842 + 3712TIP3 H130005 3.667 5.497 8.929 -1.1610 4.0630 0.2069 + 3712TIP3 H230006 3.539 5.425 8.890 1.0166 -0.8907 1.4516 + 3713TIP3 OH230007 5.413 3.768 8.514 0.4885 -0.5607 -0.3115 + 3713TIP3 H130008 5.372 3.831 8.455 -0.1900 -0.5058 0.2065 + 3713TIP3 H230009 5.507 3.783 8.504 0.3690 2.5160 1.9055 + 3714TIP3 OH230010 2.478 3.976 2.651 -0.6885 0.0684 -0.1290 + 3714TIP3 H130011 2.512 3.889 2.631 -1.5103 -0.5465 1.0156 + 3714TIP3 H230012 2.535 4.009 2.720 -0.1476 0.5997 -0.8287 + 3715TIP3 OH230013 5.926 4.897 7.903 -0.3739 -0.4541 -0.2892 + 3715TIP3 H130014 5.989 4.826 7.917 -1.3051 -1.5090 -1.2418 + 3715TIP3 H230015 5.852 4.875 7.959 -0.2662 0.3142 0.1693 + 3716TIP3 OH230016 1.008 0.374 0.554 1.1166 0.2872 0.0729 + 3716TIP3 H130017 0.955 0.310 0.600 1.6794 -0.0923 0.2089 + 3716TIP3 H230018 1.046 0.428 0.623 3.4388 -1.4184 0.2629 + 3717TIP3 OH230019 1.417 1.612 0.589 0.5534 0.4457 0.4769 + 3717TIP3 H130020 1.417 1.707 0.575 0.4070 0.6399 1.7222 + 3717TIP3 H230021 1.337 1.595 0.638 1.2646 -0.1351 1.4622 + 3718TIP3 OH230022 6.037 0.125 6.692 -0.8940 -0.3988 -0.1126 + 3718TIP3 H130023 6.008 0.204 6.646 -2.2839 -0.9995 -0.3235 + 3718TIP3 H230024 6.094 0.080 6.630 0.6994 0.8884 0.3625 + 3719TIP3 OH230025 5.337 2.017 0.809 0.3088 0.3210 -0.0819 + 3719TIP3 H130026 5.350 1.963 0.887 0.2115 0.8306 0.2907 + 3719TIP3 H230027 5.253 1.987 0.773 1.0394 -0.9265 -0.8298 + 3720TIP3 OH230028 3.997 4.716 7.369 0.0829 -0.0950 -0.4745 + 3720TIP3 H130029 3.923 4.709 7.430 -0.3406 2.2883 -0.6041 + 3720TIP3 H230030 4.068 4.753 7.421 0.5615 -0.5225 -0.8151 + 3721TIP3 OH230031 3.189 4.814 7.967 0.1989 -0.1053 -0.1304 + 3721TIP3 H130032 3.259 4.753 7.943 -1.3644 -1.8614 -0.4854 + 3721TIP3 H230033 3.136 4.822 7.887 -0.6974 0.2051 0.4840 + 3722TIP3 OH230034 2.938 5.062 0.415 0.6877 0.6779 0.2555 + 3722TIP3 H130035 2.868 5.003 0.441 0.2179 1.3290 0.5203 + 3722TIP3 H230036 2.895 5.148 0.410 1.2963 0.9547 -0.3526 + 3723TIP3 OH230037 1.642 2.855 2.827 0.0583 0.3785 0.1881 + 3723TIP3 H130038 1.568 2.904 2.864 0.3083 0.8061 0.1310 + 3723TIP3 H230039 1.611 2.765 2.823 -0.0228 0.3419 1.3144 + 3724TIP3 OH230040 5.757 0.183 8.773 0.5416 0.5207 -0.0045 + 3724TIP3 H130041 5.686 0.122 8.795 1.7373 -0.3816 1.6168 + 3724TIP3 H230042 5.759 0.244 8.847 1.7227 0.2531 0.2033 + 3725TIP3 OH230043 4.474 5.247 9.827 0.7449 -0.4215 0.3160 + 3725TIP3 H130044 4.483 5.339 9.854 4.4699 -0.8760 1.0629 + 3725TIP3 H230045 4.482 5.250 9.731 0.3415 0.0319 0.2866 + 3726TIP3 OH230046 2.384 3.872 7.421 -0.2044 0.0370 0.3417 + 3726TIP3 H130047 2.418 3.785 7.401 -0.0016 -0.3264 2.0861 + 3726TIP3 H230048 2.403 3.884 7.514 -2.0002 1.1386 0.6152 + 3727TIP3 OH230049 0.101 5.832 7.396 0.2008 -0.5486 0.1980 + 3727TIP3 H130050 0.132 5.874 7.476 1.0409 -2.0324 0.7019 + 3727TIP3 H230051 0.152 5.873 7.326 -0.8821 1.1021 0.3245 + 3728TIP3 OH230052 1.240 4.386 0.826 0.7377 0.0059 0.0723 + 3728TIP3 H130053 1.161 4.384 0.881 1.4602 1.1225 1.2138 + 3728TIP3 H230054 1.207 4.402 0.738 -0.2352 3.5589 0.9149 + 3729TIP3 OH230055 1.098 3.585 2.474 -0.0533 0.6971 0.1458 + 3729TIP3 H130056 1.167 3.608 2.536 -0.0580 2.1603 -0.3623 + 3729TIP3 H230057 1.082 3.491 2.490 0.0594 0.9758 2.2109 + 3730TIP3 OH230058 0.025 5.417 9.300 0.7164 -0.5464 0.2294 + 3730TIP3 H130059 0.061 5.468 9.373 0.7299 -1.9046 1.2132 + 3730TIP3 H230060 0.095 5.356 9.277 0.1319 -1.1874 0.1363 + 3731TIP3 OH230061 1.651 1.515 2.420 -0.2536 0.0321 0.1043 + 3731TIP3 H130062 1.746 1.525 2.415 -0.2952 0.7388 0.5671 + 3731TIP3 H230063 1.631 1.445 2.357 0.7399 -1.2683 1.1587 + 3732TIP3 OH230064 5.919 4.597 0.702 0.4150 -0.0165 -0.2904 + 3732TIP3 H130065 5.918 4.523 0.642 -0.6490 -0.6862 0.5118 + 3732TIP3 H230066 5.832 4.635 0.695 0.6081 0.5083 0.0863 + 3733TIP3 OH230067 5.391 0.087 1.260 -0.1278 0.1915 0.2449 + 3733TIP3 H130068 5.363 -0.002 1.235 -0.0666 0.2543 -0.0526 + 3733TIP3 H230069 5.479 0.075 1.295 -0.3599 0.0505 0.7905 + 3734TIP3 OH230070 2.273 5.568 1.114 0.6669 -0.4185 -0.3020 + 3734TIP3 H130071 2.222 5.625 1.171 1.2724 0.8848 -1.0154 + 3734TIP3 H230072 2.272 5.612 1.029 2.2128 -0.8282 -0.5614 + 3735TIP3 OH230073 2.769 4.986 7.352 -0.2929 0.1880 -0.3110 + 3735TIP3 H130074 2.750 4.959 7.262 -0.0602 -0.3820 -0.1880 + 3735TIP3 H230075 2.831 5.058 7.342 -2.0071 1.7000 -0.6942 + 3736TIP3 OH230076 4.299 3.896 7.590 -0.3239 -0.1909 -0.3012 + 3736TIP3 H130077 4.317 3.849 7.672 -0.0517 -0.0422 -0.2765 + 3736TIP3 H230078 4.375 3.878 7.535 -1.0881 -1.3803 -1.0211 + 3737TIP3 OH230079 3.048 1.812 9.976 -0.4282 0.2338 0.0543 + 3737TIP3 H130080 3.031 1.879 10.042 -1.0721 -0.1591 0.2983 + 3737TIP3 H230081 3.072 1.862 9.898 0.8473 0.6805 0.7097 + 3738TIP3 OH230082 4.259 4.223 1.648 0.2085 0.1542 0.7000 + 3738TIP3 H130083 4.170 4.256 1.636 0.6674 0.7358 -1.6566 + 3738TIP3 H230084 4.311 4.271 1.583 2.1182 -0.6514 1.5653 + 3739TIP3 OH230085 5.613 3.768 0.425 -0.2734 -0.1785 0.5172 + 3739TIP3 H130086 5.570 3.783 0.509 -0.5252 2.5756 -0.0121 + 3739TIP3 H230087 5.696 3.815 0.431 -0.3636 0.1975 -0.8180 + 3740TIP3 OH230088 4.868 2.412 8.552 0.4756 0.0143 0.4472 + 3740TIP3 H130089 4.875 2.496 8.508 -2.3350 -0.5617 -1.3213 + 3740TIP3 H230090 4.836 2.433 8.640 -0.3839 0.7963 -0.0451 + 3741TIP3 OH230091 4.761 4.055 9.384 -0.3475 -0.4513 0.0184 + 3741TIP3 H130092 4.839 4.062 9.329 -0.8192 -1.5314 -0.8028 + 3741TIP3 H230093 4.698 4.115 9.344 0.3064 1.0967 1.1861 + 3742TIP3 OH230094 1.925 1.999 9.428 -0.3030 -0.1215 -0.0671 + 3742TIP3 H130095 1.842 2.032 9.463 -0.5555 -0.7744 -0.0333 + 3742TIP3 H230096 1.980 2.077 9.419 -0.5960 0.1928 0.7956 + 3743TIP3 OH230097 5.009 2.947 7.758 -0.1760 -0.8260 0.8695 + 3743TIP3 H130098 4.975 2.882 7.697 -2.7494 1.4918 -0.4292 + 3743TIP3 H230099 4.963 2.929 7.840 -2.3615 0.3454 -0.0083 + 3744TIP3 OH230100 2.557 3.357 9.405 -0.3137 -0.9246 0.4037 + 3744TIP3 H130101 2.644 3.352 9.365 0.1278 -1.1539 1.3792 + 3744TIP3 H230102 2.508 3.285 9.365 -0.7479 0.4815 -1.7365 + 3745TIP3 OH230103 4.618 0.750 0.566 -0.7325 0.3353 -0.7550 + 3745TIP3 H130104 4.624 0.676 0.506 -1.6629 -0.5046 0.1570 + 3745TIP3 H230105 4.673 0.726 0.641 -2.0402 -0.0343 0.1212 + 3746TIP3 OH230106 2.533 3.294 8.000 -0.0240 -0.0614 0.1839 + 3746TIP3 H130107 2.490 3.347 8.068 0.6977 -1.0827 1.4789 + 3746TIP3 H230108 2.575 3.223 8.048 0.5111 -0.8249 -1.3544 + 3747TIP3 OH230109 5.020 6.549 7.860 0.2039 -0.2676 -0.0511 + 3747TIP3 H130110 5.098 6.542 7.915 -1.2765 -0.6839 2.1388 + 3747TIP3 H230111 5.024 6.472 7.804 1.0200 -0.6741 0.5367 + 3748TIP3 OH230112 2.437 0.761 7.322 0.1078 -0.3450 -0.4598 + 3748TIP3 H130113 2.405 0.731 7.237 -2.1632 -0.5275 0.3764 + 3748TIP3 H230114 2.418 0.855 7.324 -0.7632 -0.5174 0.1778 + 3749TIP3 OH230115 5.005 4.167 7.140 -0.2939 -0.3539 0.2113 + 3749TIP3 H130116 5.057 4.087 7.131 0.0919 -0.0258 -0.5452 + 3749TIP3 H230117 5.002 4.204 7.052 -0.8609 0.2266 0.4674 + 3750TIP3 OH230118 3.660 2.867 7.811 0.3905 -0.2502 0.2980 + 3750TIP3 H130119 3.600 2.859 7.885 0.0672 -0.3708 0.0238 + 3750TIP3 H230120 3.603 2.876 7.734 0.7220 -0.1828 0.0566 + 3751TIP3 OH230121 5.631 2.771 1.781 0.2826 -0.0738 -1.0418 + 3751TIP3 H130122 5.581 2.798 1.704 -1.6047 -0.3719 0.0147 + 3751TIP3 H230123 5.574 2.790 1.855 1.5475 -0.9118 0.2105 + 3752TIP3 OH230124 1.319 4.107 8.312 -0.5529 0.2334 0.8580 + 3752TIP3 H130125 1.246 4.143 8.262 -0.4751 0.2800 0.7772 + 3752TIP3 H230126 1.387 4.091 8.246 0.0484 1.5319 1.1292 + 3753TIP3 OH230127 5.153 1.833 0.314 0.0275 0.4460 0.6294 + 3753TIP3 H130128 5.165 1.921 0.279 2.3360 -0.6090 -1.5188 + 3753TIP3 H230129 5.226 1.821 0.375 -1.4974 0.6927 2.6088 + 3754TIP3 OH230130 1.170 6.423 9.873 -0.1808 0.0921 0.5897 + 3754TIP3 H130131 1.218 6.358 9.822 1.0948 1.6771 -0.3081 + 3754TIP3 H230132 1.234 6.456 9.936 -1.6246 -1.5835 3.1369 + 3755TIP3 OH230133 3.651 1.647 0.721 -0.4037 0.5864 0.1404 + 3755TIP3 H130134 3.565 1.689 0.724 -0.4165 0.6125 -0.4945 + 3755TIP3 H230135 3.641 1.568 0.774 -0.1859 1.7045 1.9629 + 3756TIP3 OH230136 3.637 2.771 8.421 -0.2856 -0.0706 0.1757 + 3756TIP3 H130137 3.598 2.854 8.447 0.6359 0.0405 1.3188 + 3756TIP3 H230138 3.704 2.754 8.488 0.1198 -1.3124 -0.5037 + 3757TIP3 OH230139 3.173 0.842 0.605 -0.0624 -0.0414 -0.1636 + 3757TIP3 H130140 3.235 0.914 0.623 2.2286 -1.5414 -1.5117 + 3757TIP3 H230141 3.161 0.845 0.510 0.8259 -1.9689 -0.3713 + 3758TIP3 OH230142 6.241 2.369 0.169 0.0942 -0.6362 -0.2149 + 3758TIP3 H130143 6.299 2.374 0.093 -0.9382 -1.8620 -1.1410 + 3758TIP3 H230144 6.241 2.458 0.205 2.6778 -0.6416 -0.0219 + 3759TIP3 OH230145 5.629 3.804 1.668 -0.2252 0.4594 -0.1413 + 3759TIP3 H130146 5.544 3.770 1.694 -0.2744 0.9526 0.3839 + 3759TIP3 H230147 5.660 3.851 1.746 0.4186 0.4807 -0.4052 + 3760TIP3 OH230148 4.514 4.599 8.059 -0.1116 -0.1473 -0.0003 + 3760TIP3 H130149 4.518 4.612 7.964 0.5218 0.0123 0.0453 + 3760TIP3 H230150 4.420 4.594 8.079 -0.2557 -1.7619 -0.8568 + 3761TIP3 OH230151 0.945 2.677 1.498 -0.0573 0.4930 -0.0826 + 3761TIP3 H130152 0.851 2.691 1.492 -0.1981 -1.0406 -4.0636 + 3761TIP3 H230153 0.983 2.735 1.433 1.0717 -2.7067 -2.5832 + 3762TIP3 OH230154 3.471 0.221 9.986 -0.0180 -0.1334 -0.2004 + 3762TIP3 H130155 3.401 0.209 9.921 1.4753 0.3907 -1.9905 + 3762TIP3 H230156 3.517 0.299 9.957 1.7017 -0.8144 0.5811 + 3763TIP3 OH230157 2.456 5.562 8.499 -0.1481 0.8675 -0.0222 + 3763TIP3 H130158 2.418 5.490 8.448 0.8898 -0.0261 0.4246 + 3763TIP3 H230159 2.491 5.622 8.433 -0.1577 0.4825 -0.3816 + 3764TIP3 OH230160 5.712 1.435 7.917 -0.0527 0.1779 -0.3265 + 3764TIP3 H130161 5.703 1.430 7.822 -0.6996 -0.5516 -0.2368 + 3764TIP3 H230162 5.755 1.519 7.933 -1.7255 1.2485 -1.1540 + 3765TIP3 OH230163 3.441 1.780 8.782 -0.5308 0.0918 -0.1342 + 3765TIP3 H130164 3.389 1.802 8.859 0.1440 1.2239 0.0254 + 3765TIP3 H230165 3.376 1.768 8.713 -1.0465 1.4593 0.0667 + 3766TIP3 OH230166 5.200 5.753 2.544 -0.6156 0.0186 -0.7896 + 3766TIP3 H130167 5.285 5.759 2.588 -0.2026 0.2354 -1.5991 + 3766TIP3 H230168 5.151 5.828 2.576 -0.7132 -0.4242 0.1173 + 3767TIP3 OH230169 1.653 3.912 6.485 0.1496 -0.1412 0.2015 + 3767TIP3 H130170 1.596 3.973 6.530 0.2128 0.2086 -0.1837 + 3767TIP3 H230171 1.629 3.921 6.392 -0.2995 -1.1742 0.1974 + 3768TIP3 OH230172 6.162 4.225 3.591 0.6316 -0.1500 -0.2153 + 3768TIP3 H130173 6.227 4.155 3.596 1.3304 0.3406 -1.9478 + 3768TIP3 H230174 6.192 4.290 3.654 -0.1994 -1.4991 1.6560 + 3769TIP3 OH230175 2.700 4.830 8.248 -0.5876 0.1896 -0.1436 + 3769TIP3 H130176 2.793 4.808 8.241 -1.0777 -1.5789 -1.7321 + 3769TIP3 H230177 2.671 4.786 8.328 -0.1025 0.6761 0.3115 + 3770TIP3 OH230178 5.086 6.079 8.623 -0.2292 0.2680 0.6580 + 3770TIP3 H130179 5.155 6.013 8.629 0.3687 0.8584 0.3052 + 3770TIP3 H230180 5.010 6.029 8.591 0.0461 -0.3681 0.9717 + 3771TIP3 OH230181 3.761 4.521 1.496 -0.6189 0.0825 -0.9100 + 3771TIP3 H130182 3.716 4.438 1.481 -2.1285 0.8909 -1.0646 + 3771TIP3 H230183 3.852 4.497 1.514 -1.1912 -1.6493 -0.1579 + 3772TIP3 OH230184 6.481 4.611 1.013 -0.6313 -0.2885 -0.3323 + 3772TIP3 H130185 6.478 4.602 1.108 2.3526 -0.9308 -0.2285 + 3772TIP3 H230186 6.439 4.531 0.981 1.5397 -1.8601 0.5229 + 3773TIP3 OH230187 3.745 0.758 6.560 -0.6367 0.4202 0.6641 + 3773TIP3 H130188 3.716 0.667 6.553 0.2390 0.2731 -3.0029 + 3773TIP3 H230189 3.834 0.752 6.594 -0.7771 -0.0430 0.9605 + 3774TIP3 OH230190 2.801 0.690 9.320 -0.1543 -0.3143 -0.0568 + 3774TIP3 H130191 2.720 0.697 9.370 0.4135 2.2184 0.6966 + 3774TIP3 H230192 2.846 0.773 9.336 1.3710 -0.5350 -2.5832 + 3775TIP3 OH230193 2.613 4.314 2.088 -0.2063 0.3511 0.3078 + 3775TIP3 H130194 2.569 4.378 2.145 0.1006 -0.1100 1.0668 + 3775TIP3 H230195 2.617 4.234 2.140 0.6777 0.1099 -0.1205 + 3776TIP3 OH230196 0.514 2.742 9.985 -0.1706 0.2211 0.4101 + 3776TIP3 H130197 0.588 2.769 10.040 0.2120 -1.1037 0.5769 + 3776TIP3 H230198 0.486 2.659 10.021 0.0613 -0.6821 -1.3435 + 3777TIP3 OH230199 4.726 1.764 7.992 0.1836 0.1054 0.2407 + 3777TIP3 H130200 4.778 1.837 8.027 -0.0625 0.4373 -0.0713 + 3777TIP3 H230201 4.777 1.686 8.012 0.7163 0.4121 0.0988 + 3778TIP3 OH230202 1.183 6.510 7.631 -0.0288 0.3311 0.1719 + 3778TIP3 H130203 1.135 6.593 7.637 0.6675 0.9240 -1.6825 + 3778TIP3 H230204 1.128 6.454 7.577 0.3519 0.2797 -0.1764 + 3779TIP3 OH230205 0.271 5.918 7.909 -0.2074 0.6728 0.3900 + 3779TIP3 H130206 0.237 6.005 7.929 1.4631 1.6695 -0.8623 + 3779TIP3 H230207 0.265 5.870 7.992 -2.9881 1.2927 0.6352 + 3780TIP3 OH230208 6.540 3.224 0.133 -0.0041 0.1276 -0.6377 + 3780TIP3 H130209 6.626 3.241 0.095 0.6175 -1.8285 -0.2386 + 3780TIP3 H230210 6.540 3.271 0.217 0.7210 0.0488 -0.5918 + 3781TIP3 OH230211 1.580 1.083 8.108 -0.0865 -0.6287 0.0107 + 3781TIP3 H130212 1.485 1.089 8.105 -0.1468 -1.4404 -0.0091 + 3781TIP3 H230213 1.605 1.059 8.018 0.3183 1.5372 -0.5323 + 3782TIP3 OH230214 6.149 0.830 8.839 -0.3875 -0.2328 -0.2444 + 3782TIP3 H130215 6.065 0.786 8.825 -0.6863 0.2566 -0.0198 + 3782TIP3 H230216 6.167 0.874 8.756 0.2716 -1.3622 -0.7161 + 3783TIP3 OH230217 2.554 2.349 8.769 -0.0337 -0.4132 0.2175 + 3783TIP3 H130218 2.488 2.286 8.798 -1.0212 1.1145 1.4357 + 3783TIP3 H230219 2.512 2.398 8.698 1.1612 -1.8544 -1.5800 + 3784TIP3 OH230220 5.066 6.199 1.266 -0.7789 0.3778 0.7492 + 3784TIP3 H130221 5.057 6.272 1.327 -2.1083 1.0185 -0.1635 + 3784TIP3 H230222 5.108 6.130 1.317 2.1297 2.2980 1.1837 + 3785TIP3 OH230223 5.343 2.112 8.446 -0.9528 -0.8626 -0.0175 + 3785TIP3 H130224 5.338 2.203 8.475 0.1441 -0.6335 -0.4816 + 3785TIP3 H230225 5.366 2.063 8.525 3.0372 -0.1187 -0.5159 + 3786TIP3 OH230226 2.403 4.244 1.625 0.1284 -0.4561 0.7334 + 3786TIP3 H130227 2.451 4.327 1.623 1.4388 -1.2002 0.5155 + 3786TIP3 H230228 2.440 4.197 1.700 -0.2336 -1.0669 0.5351 + 3787TIP3 OH230229 3.607 6.373 8.755 0.0799 0.3514 0.1331 + 3787TIP3 H130230 3.529 6.428 8.752 -0.1582 -0.0093 -0.4947 + 3787TIP3 H230231 3.661 6.412 8.823 -0.4441 0.8796 0.2552 + 3788TIP3 OH230232 4.195 1.015 7.847 0.8592 0.2151 0.4501 + 3788TIP3 H130233 4.102 1.005 7.866 0.8531 0.0373 0.3221 + 3788TIP3 H230234 4.234 0.931 7.871 0.7490 -0.2715 -0.9795 + 3789TIP3 OH230235 3.568 5.900 7.049 -0.0580 0.0390 -0.0122 + 3789TIP3 H130236 3.585 5.809 7.074 -0.3529 0.3468 1.4242 + 3789TIP3 H230237 3.540 5.942 7.130 1.9725 1.8941 -0.1747 + 3790TIP3 OH230238 1.851 3.195 2.087 0.7602 0.5021 0.1169 + 3790TIP3 H130239 1.931 3.247 2.091 0.6092 0.6975 0.6539 + 3790TIP3 H230240 1.808 3.210 2.171 0.1060 0.4785 -0.2074 + 3791TIP3 OH230241 1.153 6.280 1.963 0.0752 -0.4622 -0.0574 + 3791TIP3 H130242 1.161 6.368 1.999 -0.2518 -0.0142 -1.0620 + 3791TIP3 H230243 1.105 6.231 2.030 -1.9281 0.7629 -0.5345 + 3792TIP3 OH230244 3.716 0.541 2.229 -0.1210 -0.2949 0.3015 + 3792TIP3 H130245 3.679 0.456 2.205 1.3061 -1.1936 1.1042 + 3792TIP3 H230246 3.708 0.594 2.150 -2.6317 -0.5469 0.2896 + 3793TIP3 OH230247 1.229 5.251 1.577 0.1834 0.3916 0.1831 + 3793TIP3 H130248 1.188 5.310 1.514 -0.4664 -2.0339 -1.8389 + 3793TIP3 H230249 1.156 5.207 1.620 0.5757 -1.5211 -0.9956 + 3794TIP3 OH230250 1.599 6.285 7.575 0.2663 0.6227 0.0676 + 3794TIP3 H130251 1.545 6.226 7.629 0.5067 -0.1158 -0.4839 + 3794TIP3 H230252 1.684 6.241 7.570 1.0561 1.9266 1.1867 + 3795TIP3 OH230253 4.348 0.277 2.711 0.2522 0.3163 -0.1389 + 3795TIP3 H130254 4.421 0.261 2.652 1.0329 -0.3328 0.9622 + 3795TIP3 H230255 4.387 0.323 2.786 -0.6049 0.6207 0.1390 + 3796TIP3 OH230256 4.186 1.739 0.161 -0.0658 -0.2115 0.2719 + 3796TIP3 H130257 4.233 1.822 0.160 1.3533 -0.9969 -0.2694 + 3796TIP3 H230258 4.150 1.732 0.249 0.2718 0.7178 0.4894 + 3797TIP3 OH230259 3.411 1.209 9.976 -0.4790 -0.0354 0.2283 + 3797TIP3 H130260 3.336 1.232 9.921 -0.0841 0.9620 0.0803 + 3797TIP3 H230261 3.467 1.286 9.973 -0.5730 0.1705 2.2794 + 3798TIP3 OH230262 1.917 6.427 2.073 0.3601 -0.2962 -0.2259 + 3798TIP3 H130263 1.854 6.466 2.012 0.1677 -0.6840 -0.2765 + 3798TIP3 H230264 1.968 6.501 2.106 -0.4079 0.0779 0.1452 + 3799TIP3 OH230265 4.987 1.540 0.487 -0.1130 0.0460 -0.3880 + 3799TIP3 H130266 5.074 1.568 0.513 0.9013 -1.0214 -2.4617 + 3799TIP3 H230267 4.971 1.460 0.538 0.6720 -0.4626 -0.9196 + 3800TIP3 OH230268 6.046 2.078 2.344 -0.5410 0.4897 0.0540 + 3800TIP3 H130269 6.018 2.113 2.429 0.9579 -0.5399 1.0244 + 3800TIP3 H230270 6.139 2.059 2.356 0.1087 1.7879 -2.3403 + 3801TIP3 OH230271 3.004 4.248 9.179 0.3390 0.0883 0.1676 + 3801TIP3 H130272 3.037 4.296 9.255 -1.4099 2.5426 -0.5056 + 3801TIP3 H230273 2.920 4.211 9.207 0.6700 -0.8064 0.0261 + 3802TIP3 OH230274 5.439 5.509 9.966 -0.2396 0.2396 -0.5216 + 3802TIP3 H130275 5.528 5.526 9.999 0.3587 0.7616 -2.2719 + 3802TIP3 H230276 5.438 5.415 9.948 0.0519 0.2630 -0.6832 + 3803TIP3 OH230277 5.399 4.175 0.717 -0.1817 0.0704 -0.2261 + 3803TIP3 H130278 5.331 4.134 0.769 -0.2152 -0.9779 -1.0688 + 3803TIP3 H230279 5.390 4.269 0.735 -2.4861 0.0647 -1.0724 + 3804TIP3 OH230280 5.069 6.273 6.790 -0.1218 -0.0298 0.1535 + 3804TIP3 H130281 5.038 6.298 6.877 0.6218 -0.7880 0.6532 + 3804TIP3 H230282 5.119 6.192 6.805 1.5207 0.7748 -0.6949 + 3805TIP3 OH230283 1.507 5.805 0.645 -0.0066 -0.3662 0.0410 + 3805TIP3 H130284 1.595 5.801 0.683 0.7893 -0.2890 -1.6897 + 3805TIP3 H230285 1.488 5.898 0.637 -1.2977 -0.3147 2.5648 + 3806TIP3 OH230286 5.543 0.433 9.205 0.7128 -0.0527 0.0961 + 3806TIP3 H130287 5.543 0.338 9.191 1.0685 -0.2913 1.4848 + 3806TIP3 H230288 5.551 0.442 9.300 -1.4741 1.3665 0.1915 + 3807TIP3 OH230289 5.865 4.249 1.557 -0.2762 -0.1816 -0.1970 + 3807TIP3 H130290 5.890 4.157 1.550 0.4044 0.0790 -1.5538 + 3807TIP3 H230291 5.943 4.292 1.593 -0.2710 0.0032 -0.4281 + 3808TIP3 OH230292 5.193 6.331 8.046 0.0719 0.2953 0.4059 + 3808TIP3 H130293 5.208 6.313 7.953 1.5745 0.0318 0.6837 + 3808TIP3 H230294 5.100 6.311 8.059 -0.1353 0.2277 -1.0070 + 3809TIP3 OH230295 1.148 6.039 9.016 -0.3383 -0.3673 -0.0472 + 3809TIP3 H130296 1.154 6.113 8.956 -2.1163 0.0009 0.1647 + 3809TIP3 H230297 1.181 5.965 8.965 -0.5086 0.1903 -1.0099 + 3810TIP3 OH230298 3.975 3.808 3.031 -0.4504 0.3843 0.1023 + 3810TIP3 H130299 4.027 3.888 3.035 1.1852 -0.6183 0.1649 + 3810TIP3 H230300 3.905 3.827 2.969 0.3056 1.6414 -0.4037 + 3811TIP3 OH230301 3.686 0.371 8.171 0.0788 -0.2286 -0.1408 + 3811TIP3 H130302 3.772 0.333 8.157 0.1864 0.6453 -2.1028 + 3811TIP3 H230303 3.630 0.328 8.106 0.2930 3.0744 -2.7645 + 3812TIP3 OH230304 3.506 1.946 7.539 0.5836 0.2902 0.3157 + 3812TIP3 H130305 3.517 1.956 7.444 -2.9711 2.9699 -0.0059 + 3812TIP3 H230306 3.558 2.017 7.577 -1.6230 2.1992 -0.0479 + 3813TIP3 OH230307 1.915 0.919 9.830 0.4860 0.1843 0.2016 + 3813TIP3 H130308 1.950 0.830 9.827 0.3273 0.0711 1.1669 + 3813TIP3 H230309 1.989 0.973 9.857 0.0350 -0.0152 1.9642 + 3814TIP3 OH230310 6.478 3.908 8.009 -0.4638 -0.8415 -0.1454 + 3814TIP3 H130311 6.418 3.864 8.070 -0.7913 -1.7534 -1.1004 + 3814TIP3 H230312 6.423 3.932 7.935 0.2097 -1.0041 -0.7046 + 3815TIP3 OH230313 4.896 4.663 7.097 -0.2876 -0.3415 0.3465 + 3815TIP3 H130314 4.809 4.664 7.057 -0.3745 -0.9084 0.5093 + 3815TIP3 H230315 4.938 4.743 7.066 -0.3792 -0.7343 -0.8482 + 3816TIP3 OH230316 2.492 1.395 0.072 0.3945 -0.0242 0.6630 + 3816TIP3 H130317 2.484 1.346 0.153 0.1613 1.6408 1.6949 + 3816TIP3 H230318 2.401 1.416 0.048 0.3349 -1.7515 -0.8856 + 3817TIP3 OH230319 0.491 5.962 2.805 0.0801 0.0539 -0.3863 + 3817TIP3 H130320 0.418 5.906 2.833 -0.3129 1.2550 1.1647 + 3817TIP3 H230321 0.564 5.935 2.860 0.0174 0.7068 0.0335 + 3818TIP3 OH230322 1.990 4.931 0.053 -0.3602 0.3751 -0.2429 + 3818TIP3 H130323 2.011 4.952 -0.039 -0.0573 -1.3379 -0.5974 + 3818TIP3 H230324 2.052 4.983 0.104 1.2437 -0.5940 -1.1176 + 3819TIP3 OH230325 6.404 4.170 9.573 0.7502 -0.3176 -0.4333 + 3819TIP3 H130326 6.478 4.110 9.563 0.2918 -0.7444 -1.3964 + 3819TIP3 H230327 6.434 4.234 9.637 1.8481 -0.6526 -0.5857 + 3820TIP3 OH230328 3.288 6.274 9.907 -0.1290 -0.3427 -0.7798 + 3820TIP3 H130329 3.371 6.321 9.912 -0.8450 0.9277 -0.4248 + 3820TIP3 H230330 3.305 6.191 9.952 1.3403 -0.7346 -1.9692 + 3821TIP3 OH230331 3.313 6.632 7.885 -0.3960 0.2328 0.1301 + 3821TIP3 H130332 3.408 6.623 7.881 -0.4700 -0.7677 0.5251 + 3821TIP3 H230333 3.283 6.559 7.939 -1.4910 -0.0886 -0.8621 + 3822TIP3 OH230334 6.233 6.271 7.264 0.2062 0.0098 0.3422 + 3822TIP3 H130335 6.287 6.350 7.261 -0.6043 0.5892 0.7764 + 3822TIP3 H230336 6.152 6.298 7.307 -1.0243 -0.5075 -1.5298 + 3823TIP3 OH230337 6.496 1.965 0.785 -0.1898 -0.0484 0.4708 + 3823TIP3 H130338 6.585 1.992 0.764 0.3147 1.1212 3.5273 + 3823TIP3 H230339 6.444 2.045 0.775 -0.3700 -0.0613 1.2615 + 3824TIP3 OH230340 6.384 3.434 2.062 0.7484 0.1677 0.3788 + 3824TIP3 H130341 6.318 3.501 2.048 0.1882 -0.6044 -0.7952 + 3824TIP3 H230342 6.426 3.459 2.144 -1.4984 0.2626 1.5738 + 3825TIP3 OH230343 6.040 1.915 2.807 -0.0760 -0.1493 0.0859 + 3825TIP3 H130344 5.967 1.965 2.770 -0.0390 0.2560 0.5603 + 3825TIP3 H230345 6.113 1.977 2.811 0.1562 -0.4169 0.0792 + 3826TIP3 OH230346 4.205 1.014 8.975 -0.2672 0.2341 -0.1992 + 3826TIP3 H130347 4.279 1.072 8.955 0.0282 0.3040 1.0139 + 3826TIP3 H230348 4.151 1.016 8.896 1.1617 -0.0405 -1.2231 + 3827TIP3 OH230349 2.633 3.040 8.630 -0.4802 -0.2882 0.1626 + 3827TIP3 H130350 2.646 3.015 8.722 -1.5712 0.6241 0.5809 + 3827TIP3 H230351 2.708 3.000 8.585 1.5706 1.4040 1.8263 + 3828TIP3 OH230352 0.009 1.431 0.581 0.1061 0.4366 0.4410 + 3828TIP3 H130353 0.013 1.478 0.664 3.0282 -0.1605 0.7356 + 3828TIP3 H230354 0.020 1.339 0.604 0.2403 0.1947 -0.5376 + 3829TIP3 OH230355 4.891 1.910 3.181 0.4974 -0.1271 -0.9071 + 3829TIP3 H130356 4.883 1.836 3.241 1.2974 0.8248 0.4142 + 3829TIP3 H230357 4.983 1.908 3.152 1.6236 2.3708 1.9666 + 3830TIP3 OH230358 1.774 3.889 2.263 0.5584 0.4848 -0.1427 + 3830TIP3 H130359 1.827 3.969 2.264 0.1870 0.7372 0.4887 + 3830TIP3 H230360 1.755 3.872 2.356 -1.2323 0.9358 -0.3897 + 3831TIP3 OH230361 1.504 2.169 8.429 1.0882 0.0045 0.0445 + 3831TIP3 H130362 1.562 2.162 8.353 2.2238 1.8531 0.6891 + 3831TIP3 H230363 1.562 2.189 8.502 -0.3265 1.7575 0.7579 + 3832TIP3 OH230364 2.302 0.431 8.623 -0.6136 0.0422 -0.7075 + 3832TIP3 H130365 2.342 0.352 8.657 -3.0524 -1.2044 -0.4956 + 3832TIP3 H230366 2.292 0.414 8.529 0.4572 0.8876 -1.0012 + 3833TIP3 OH230367 1.214 4.680 6.734 -0.0943 -0.3340 0.0457 + 3833TIP3 H130368 1.270 4.613 6.695 1.3196 0.0713 1.2999 + 3833TIP3 H230369 1.173 4.636 6.808 -1.3784 -0.5822 -0.7716 + 3834TIP3 OH230370 2.822 2.364 0.975 -0.7240 -0.4842 0.7900 + 3834TIP3 H130371 2.816 2.459 0.981 0.3983 -0.3470 0.0720 + 3834TIP3 H230372 2.876 2.339 1.050 -0.8706 -0.5408 0.8771 + 3835TIP3 OH230373 1.028 2.247 9.716 -0.7222 0.0718 -0.0762 + 3835TIP3 H130374 1.037 2.153 9.725 -0.4887 -0.0999 -1.7278 + 3835TIP3 H230375 1.118 2.279 9.704 -0.7658 0.5562 0.8081 + 3836TIP3 OH230376 2.623 0.352 8.379 -0.3671 0.1078 0.3256 + 3836TIP3 H130377 2.584 0.412 8.315 0.8416 2.1275 1.3678 + 3836TIP3 H230378 2.616 0.398 8.462 -4.4805 -3.5596 2.4116 + 3837TIP3 OH230379 0.314 5.794 8.153 -0.8562 -0.5550 -0.1465 + 3837TIP3 H130380 0.269 5.872 8.185 -0.8427 -0.7688 0.4034 + 3837TIP3 H230381 0.269 5.721 8.197 2.2334 -0.6650 3.2951 + 3838TIP3 OH230382 3.889 1.185 2.261 0.0198 -0.1190 -0.7931 + 3838TIP3 H130383 3.807 1.144 2.234 0.3812 0.4413 -2.9671 + 3838TIP3 H230384 3.864 1.272 2.291 -0.2775 -0.3269 -0.4295 + 3839TIP3 OH230385 5.527 5.005 2.461 0.2258 0.0548 0.3131 + 3839TIP3 H130386 5.525 5.034 2.552 1.2446 -0.1743 0.4282 + 3839TIP3 H230387 5.614 5.032 2.430 0.8467 -1.9796 0.1430 + 3840TIP3 OH230388 0.548 2.171 0.230 0.0476 0.3665 -0.1082 + 3840TIP3 H130389 0.572 2.083 0.203 -0.5209 -0.1859 1.0791 + 3840TIP3 H230390 0.467 2.190 0.182 0.1656 0.2395 -0.3578 + 3841TIP3 OH230391 1.017 5.581 7.493 0.1575 -0.1826 0.1745 + 3841TIP3 H130392 1.036 5.518 7.562 -0.9333 -1.1500 -0.3642 + 3841TIP3 H230393 0.930 5.556 7.461 0.2802 0.7571 -0.9750 + 3842TIP3 OH230394 6.311 3.744 9.248 -0.0254 -0.0287 -0.3118 + 3842TIP3 H130395 6.348 3.661 9.277 1.1400 0.4249 -0.4430 + 3842TIP3 H230396 6.217 3.726 9.236 0.0351 -1.0535 0.6074 + 3843TIP3 OH230397 3.867 2.993 9.903 -0.7229 -0.0563 -0.4054 + 3843TIP3 H130398 3.958 2.963 9.899 -0.1931 1.1506 1.4424 + 3843TIP3 H230399 3.831 2.949 9.979 -0.7017 1.8674 0.7813 + 3844TIP3 OH230400 0.342 6.205 8.650 0.0096 -0.2208 -0.1432 + 3844TIP3 H130401 0.323 6.240 8.737 -1.3648 1.5218 -1.0575 + 3844TIP3 H230402 0.437 6.209 8.642 0.0315 1.9518 0.4338 + 3845TIP3 OH230403 6.054 6.200 2.052 -0.5658 -0.5595 -0.7017 + 3845TIP3 H130404 6.051 6.255 2.131 -0.7126 0.1907 -1.2267 + 3845TIP3 H230405 6.142 6.162 2.054 -0.8390 -1.2093 0.2522 + 3846TIP3 OH230406 4.164 2.842 9.157 0.0119 -0.7315 -0.1357 + 3846TIP3 H130407 4.222 2.767 9.161 -0.9691 -1.5179 -0.1855 + 3846TIP3 H230408 4.151 2.868 9.248 1.2057 0.0800 -0.1736 + 3847TIP3 OH230409 6.570 1.060 1.164 -0.1548 0.0037 -0.1693 + 3847TIP3 H130410 6.484 1.096 1.144 0.4290 1.5965 0.0100 + 3847TIP3 H230411 6.566 1.038 1.257 -1.0601 -2.0721 -0.6553 + 3848TIP3 OH230412 3.071 0.168 8.536 -0.3608 -0.2589 0.1003 + 3848TIP3 H130413 3.016 0.231 8.490 0.8988 -0.9561 -2.5466 + 3848TIP3 H230414 3.130 0.221 8.589 0.1004 0.7983 -1.4124 + 3849TIP3 OH230415 0.868 2.963 0.461 -0.4010 -0.2167 0.5754 + 3849TIP3 H130416 0.809 3.022 0.415 0.9640 0.6592 -0.1289 + 3849TIP3 H230417 0.921 3.021 0.517 1.1711 -0.6899 -0.3535 + 3850TIP3 OH230418 5.524 0.904 2.910 -0.2984 -0.9355 0.1470 + 3850TIP3 H130419 5.529 0.852 2.990 1.3507 2.3666 2.4392 + 3850TIP3 H230420 5.611 0.897 2.871 -0.3658 -0.6589 -0.0547 + 3851TIP3 OH230421 1.271 1.421 6.811 0.4204 0.1268 0.2281 + 3851TIP3 H130422 1.280 1.507 6.770 -0.4787 -0.1001 -0.4832 + 3851TIP3 H230423 1.239 1.364 6.740 -0.9789 -0.3263 1.1705 + 3852TIP3 OH230424 6.269 0.394 7.271 0.3275 0.2216 -0.5135 + 3852TIP3 H130425 6.264 0.471 7.214 -0.4494 -0.6768 -1.7208 + 3852TIP3 H230426 6.308 0.326 7.216 0.9438 -0.2767 0.5089 + 3853TIP3 OH230427 2.666 0.204 9.809 -0.0571 -0.4279 0.9467 + 3853TIP3 H130428 2.672 0.117 9.848 0.8111 -1.1361 -0.6707 + 3853TIP3 H230429 2.752 0.243 9.824 0.3475 -0.7791 -0.3672 + 3854TIP3 OH230430 4.134 5.776 1.176 0.2954 -0.5242 0.3472 + 3854TIP3 H130431 4.223 5.784 1.141 0.5755 -0.9687 0.9302 + 3854TIP3 H230432 4.078 5.812 1.108 1.0331 1.1855 0.5809 + 3855TIP3 OH230433 6.220 2.347 8.712 -0.1170 0.3819 0.2162 + 3855TIP3 H130434 6.217 2.433 8.753 0.6714 -0.2698 1.7235 + 3855TIP3 H230435 6.139 2.304 8.740 -0.2403 0.4342 -0.0614 + 3856TIP3 OH230436 3.753 0.735 7.856 -0.3703 -0.4607 0.2672 + 3856TIP3 H130437 3.837 0.771 7.828 -0.5134 0.6560 1.1993 + 3856TIP3 H230438 3.717 0.695 7.777 2.0814 -3.1608 0.3643 + 3857TIP3 OH230439 1.411 4.543 0.960 -0.4503 -0.3459 0.1340 + 3857TIP3 H130440 1.350 4.509 0.896 -0.4475 1.3755 -0.8460 + 3857TIP3 H230441 1.476 4.592 0.909 0.2002 0.1246 1.3486 + 3858TIP3 OH230442 2.081 4.642 7.757 0.0429 0.2698 0.1495 + 3858TIP3 H130443 2.092 4.558 7.712 -0.4369 0.3098 -0.0418 + 3858TIP3 H230444 2.127 4.631 7.841 -0.0507 -0.1954 0.1394 + 3859TIP3 OH230445 6.261 0.746 8.326 -0.5562 -0.0103 -0.2178 + 3859TIP3 H130446 6.288 0.786 8.244 0.2809 0.0808 0.0926 + 3859TIP3 H230447 6.201 0.810 8.365 0.2297 0.6551 -0.0530 + 3860TIP3 OH230448 1.272 2.841 8.732 0.5431 0.0739 -0.1970 + 3860TIP3 H130449 1.200 2.889 8.692 -0.0962 0.8922 1.8074 + 3860TIP3 H230450 1.351 2.877 8.690 -0.1269 -0.8133 -2.3920 + 3861TIP3 OH230451 3.443 1.106 8.369 0.0799 -0.0221 -0.0894 + 3861TIP3 H130452 3.514 1.168 8.381 -0.8102 0.8533 0.8340 + 3861TIP3 H230453 3.473 1.048 8.299 0.9259 1.4521 -0.9882 + 3862TIP3 OH230454 5.241 6.169 2.540 -0.1405 0.2955 -0.5733 + 3862TIP3 H130455 5.223 6.255 2.577 0.4452 0.1357 0.0974 + 3862TIP3 H230456 5.183 6.109 2.586 -1.0237 0.4140 -1.5011 + 3863TIP3 OH230457 3.801 3.188 1.914 -0.2074 -0.6677 -0.0102 + 3863TIP3 H130458 3.885 3.232 1.902 -1.5047 2.0609 0.1093 + 3863TIP3 H230459 3.820 3.095 1.901 2.3379 0.0628 -2.6068 + 3864TIP3 OH230460 2.649 0.064 2.339 -0.6336 -0.0300 -0.0041 + 3864TIP3 H130461 2.610 0.019 2.264 1.2860 0.7698 -1.6012 + 3864TIP3 H230462 2.660 -0.004 2.405 -0.0121 -1.4161 -1.4508 + 3865TIP3 OH230463 3.992 2.524 9.563 0.4017 0.2573 -0.0138 + 3865TIP3 H130464 4.036 2.508 9.647 1.9001 1.1885 -0.5829 + 3865TIP3 H230465 3.942 2.604 9.578 -1.1860 -0.8029 0.6345 + 3866TIP3 OH230466 5.682 2.757 0.535 -0.1781 0.8273 -0.0062 + 3866TIP3 H130467 5.644 2.824 0.479 -1.8185 1.2287 1.5216 + 3866TIP3 H230468 5.611 2.730 0.593 0.9040 -1.0382 0.5472 + 3867TIP3 OH230469 2.430 1.464 2.000 0.5488 0.2613 0.2655 + 3867TIP3 H130470 2.377 1.470 2.079 -0.4904 -0.9993 -0.3005 + 3867TIP3 H230471 2.519 1.482 2.030 0.0430 0.7711 1.5350 + 3868TIP3 OH230472 1.925 3.160 9.888 0.0402 0.1652 -0.1690 + 3868TIP3 H130473 1.930 3.069 9.914 -1.5750 -0.1598 -0.8815 + 3868TIP3 H230474 1.911 3.208 9.970 0.1698 -0.2820 0.1186 + 3869TIP3 OH230475 0.842 2.180 6.968 -0.2395 0.1083 -0.1339 + 3869TIP3 H130476 0.900 2.133 6.906 0.8867 2.1226 -0.6963 + 3869TIP3 H230477 0.874 2.154 7.054 -1.1331 -1.8926 -0.3297 + 3870TIP3 OH230478 2.903 5.436 1.995 0.7187 -0.3083 -0.0108 + 3870TIP3 H130479 2.866 5.442 1.907 -1.5157 -1.2579 0.8008 + 3870TIP3 H230480 2.903 5.527 2.026 -2.8741 -0.3964 0.6277 + 3871TIP3 OH230481 1.870 4.301 7.766 0.2681 0.2028 0.9558 + 3871TIP3 H130482 1.805 4.332 7.702 0.5524 -0.5708 0.2845 + 3871TIP3 H230483 1.857 4.358 7.842 -0.2101 1.0091 0.2887 + 3872TIP3 OH230484 1.927 3.181 2.874 0.0860 -0.5271 -0.2032 + 3872TIP3 H130485 1.993 3.247 2.894 0.6881 -1.2879 0.3471 + 3872TIP3 H230486 1.845 3.230 2.871 0.5341 0.2569 0.1239 + 3873TIP3 OH230487 1.163 4.131 0.256 -0.6905 -0.0011 -0.3937 + 3873TIP3 H130488 1.232 4.154 0.318 -0.4776 -3.4156 0.8369 + 3873TIP3 H230489 1.209 4.102 0.178 -0.9520 3.1431 -1.8681 + 3874TIP3 OH230490 2.915 5.578 1.392 0.1841 0.3154 -0.0212 + 3874TIP3 H130491 2.927 5.669 1.418 0.8808 -0.0049 0.8146 + 3874TIP3 H230492 3.001 5.537 1.407 -0.5281 -0.8347 1.0995 + 3875TIP3 OH230493 2.935 2.157 9.839 0.3079 0.0186 -0.8959 + 3875TIP3 H130494 2.938 2.176 9.933 -0.9636 -1.6007 -0.4702 + 3875TIP3 H230495 2.853 2.196 9.809 0.7241 0.5595 -1.3585 + 3876TIP3 OH230496 6.063 2.568 8.399 -0.1375 0.0575 0.1289 + 3876TIP3 H130497 6.133 2.625 8.368 0.6706 -0.2357 1.3307 + 3876TIP3 H230498 5.982 2.617 8.382 0.2457 -0.0272 -2.1903 + 3877TIP3 OH230499 6.123 0.478 8.782 -0.2623 -0.0619 -0.0088 + 3877TIP3 H130500 6.077 0.415 8.726 -0.9481 0.2937 0.1539 + 3877TIP3 H230501 6.196 0.509 8.727 0.4832 -1.4777 0.1451 + 3878TIP3 OH230502 1.255 0.289 9.454 -0.4053 -0.0510 0.0846 + 3878TIP3 H130503 1.343 0.256 9.438 -0.4618 -0.7141 1.0673 + 3878TIP3 H230504 1.267 0.360 9.516 -0.4722 0.5630 -0.5903 + 3879TIP3 OH230505 6.015 0.853 9.488 -0.2692 0.5373 0.2146 + 3879TIP3 H130506 6.090 0.864 9.546 0.0574 1.7966 -0.3948 + 3879TIP3 H230507 6.026 0.923 9.423 -0.8204 -0.5798 -1.1298 + 3880TIP3 OH230508 0.764 4.651 9.534 -0.4667 0.1468 -0.5765 + 3880TIP3 H130509 0.681 4.603 9.527 -1.5448 1.3090 2.4047 + 3880TIP3 H230510 0.782 4.680 9.445 -3.3201 -0.0897 -1.3424 + 3881TIP3 OH230511 2.419 3.919 2.368 0.1337 0.1757 0.5331 + 3881TIP3 H130512 2.339 3.960 2.403 -1.3854 -1.2673 -1.0437 + 3881TIP3 H230513 2.404 3.825 2.378 1.6064 -0.1273 0.0728 + 3882TIP3 OH230514 1.935 1.964 9.049 -0.0996 -0.0903 -0.0027 + 3882TIP3 H130515 1.936 1.885 9.104 3.4760 0.5310 1.0565 + 3882TIP3 H230516 1.899 2.032 9.106 0.2030 -0.1916 0.3120 + 3883TIP3 OH230517 4.502 2.491 8.532 0.1844 0.1554 0.1188 + 3883TIP3 H130518 4.562 2.562 8.510 -0.0551 0.0368 -0.9882 + 3883TIP3 H230519 4.491 2.497 8.627 -0.6943 2.2717 -0.0758 + 3884TIP3 OH230520 2.056 5.024 7.455 0.1996 0.2646 -0.3469 + 3884TIP3 H130521 2.005 4.944 7.448 -2.1069 1.7085 -1.4636 + 3884TIP3 H230522 2.130 5.011 7.396 -1.5690 -0.1073 -2.6110 + 3885TIP3 OH230523 4.018 4.565 1.590 -0.0595 -0.0478 -0.1650 + 3885TIP3 H130524 3.994 4.582 1.680 -0.0858 1.1113 -0.3795 + 3885TIP3 H230525 4.113 4.554 1.592 -0.2755 -2.3528 0.3310 + 3886TIP3 OH230526 6.208 6.051 2.580 0.2995 0.1601 0.2018 + 3886TIP3 H130527 6.207 6.033 2.675 -0.3385 3.5939 0.9888 + 3886TIP3 H230528 6.117 6.075 2.560 0.8890 1.7294 -0.7231 + 3887TIP3 OH230529 6.519 5.738 0.319 -0.2915 0.4280 -0.3745 + 3887TIP3 H130530 6.594 5.680 0.305 -2.0717 -2.0124 -0.5073 + 3887TIP3 H230531 6.497 5.725 0.411 -0.8443 0.7097 -0.4648 + 3888TIP3 OH230532 2.306 3.916 9.416 -0.6062 0.4900 0.5135 + 3888TIP3 H130533 2.264 3.904 9.501 1.5054 -2.8055 1.2647 + 3888TIP3 H230534 2.242 3.880 9.354 -0.8029 -0.2578 1.1206 + 3889TIP3 OH230535 3.513 5.790 6.697 -0.0782 0.1375 0.3037 + 3889TIP3 H130536 3.528 5.787 6.792 -0.6956 1.2075 0.4535 + 3889TIP3 H230537 3.419 5.777 6.688 -0.3248 1.8684 -0.0132 + 3890TIP3 OH230538 2.261 1.814 9.063 0.9514 0.9834 -0.5872 + 3890TIP3 H130539 2.187 1.794 9.005 -0.8178 -1.3357 2.2219 + 3890TIP3 H230540 2.337 1.777 9.018 0.2776 2.2420 -2.9195 + 3891TIP3 OH230541 0.568 2.650 8.751 -0.0237 -0.0138 0.2828 + 3891TIP3 H130542 0.581 2.703 8.672 -1.0191 -0.2841 -0.0772 + 3891TIP3 H230543 0.612 2.567 8.731 0.2539 0.1389 0.2566 + 3892TIP3 OH230544 4.738 6.549 2.279 -0.0655 0.0931 -0.6161 + 3892TIP3 H130545 4.726 6.462 2.241 1.1189 -1.0448 1.4029 + 3892TIP3 H230546 4.735 6.535 2.373 1.1961 2.0741 -0.2075 + 3893TIP3 OH230547 2.841 1.765 2.925 -0.0001 0.5634 0.0383 + 3893TIP3 H130548 2.753 1.769 2.962 0.2226 0.9511 0.5265 + 3893TIP3 H230549 2.831 1.709 2.848 -0.0012 -2.2683 1.9580 + 3894TIP3 OH230550 4.565 1.709 0.699 0.0576 0.8342 -0.8414 + 3894TIP3 H130551 4.617 1.770 0.751 -0.7750 1.6503 -0.9340 + 3894TIP3 H230552 4.622 1.633 0.686 0.1864 0.4721 1.5050 + 3895TIP3 OH230553 5.975 2.714 0.332 0.8165 -0.7027 0.5247 + 3895TIP3 H130554 5.907 2.684 0.392 3.0315 -1.3236 2.9105 + 3895TIP3 H230555 5.963 2.809 0.326 0.0485 -0.7495 1.2791 + 3896TIP3 OH230556 5.668 2.864 7.640 -0.4025 -0.1761 0.2223 + 3896TIP3 H130557 5.711 2.928 7.583 -0.1872 -0.3080 0.2358 + 3896TIP3 H230558 5.722 2.861 7.719 -0.7852 0.1153 0.4955 + 3897TIP3 OH230559 4.909 0.028 7.697 -0.1333 0.2186 -0.3555 + 3897TIP3 H130560 4.972 0.097 7.676 1.5250 -1.3547 -0.8452 + 3897TIP3 H230561 4.950 -0.021 7.769 -0.5172 -1.1664 -1.0455 + 3898TIP3 OH230562 6.392 3.892 8.408 -0.0430 -0.0934 0.1914 + 3898TIP3 H130563 6.433 3.932 8.484 -1.9820 1.2147 0.6422 + 3898TIP3 H230564 6.309 3.857 8.441 -1.1244 0.8789 -1.3268 + 3899TIP3 OH230565 1.353 4.602 9.821 0.3589 -0.0178 -0.3358 + 3899TIP3 H130566 1.315 4.526 9.863 0.5002 -0.5529 -1.1563 + 3899TIP3 H230567 1.319 4.600 9.732 0.9879 0.4370 -0.5921 + 3900TIP3 OH230568 4.281 6.091 0.560 0.0671 0.3874 0.0490 + 3900TIP3 H130569 4.227 6.117 0.485 0.4638 2.6794 0.4873 + 3900TIP3 H230570 4.330 6.015 0.529 -0.6422 0.5692 -1.6201 + 3901TIP3 OH230571 0.655 5.178 1.006 -0.3612 0.0768 0.7794 + 3901TIP3 H130572 0.637 5.154 1.096 1.8361 0.5785 1.4041 + 3901TIP3 H230573 0.635 5.272 1.001 0.6251 0.3074 1.0724 + 3902TIP3 OH230574 1.339 6.523 8.207 -0.3072 -0.8604 -0.4514 + 3902TIP3 H130575 1.328 6.446 8.263 1.1079 -0.0400 1.0272 + 3902TIP3 H230576 1.391 6.584 8.259 1.3356 -0.1385 -2.7554 + 3903TIP3 OH230577 3.182 3.935 7.329 0.7286 -0.0725 -0.6858 + 3903TIP3 H130578 3.219 3.847 7.326 0.4979 -0.1564 -1.4935 + 3903TIP3 H230579 3.252 3.991 7.297 1.1849 0.1631 0.6851 + 3904TIP3 OH230580 3.027 1.295 7.042 -0.1991 -0.2098 0.6375 + 3904TIP3 H130581 2.979 1.237 6.982 -1.9364 -0.3718 2.0954 + 3904TIP3 H230582 3.009 1.383 7.010 0.6283 -0.3617 -0.2884 + 3905TIP3 OH230583 4.443 5.942 9.117 0.5935 -0.0984 0.3026 + 3905TIP3 H130584 4.419 5.966 9.206 0.4117 -1.0572 0.5190 + 3905TIP3 H230585 4.361 5.944 9.068 0.8638 1.6557 -0.1618 + 3906TIP3 OH230586 2.304 2.818 7.660 0.4464 -0.4446 0.2821 + 3906TIP3 H130587 2.336 2.905 7.637 0.4672 -0.6390 -0.4708 + 3906TIP3 H230588 2.209 2.826 7.657 0.2306 0.6413 4.4222 + 3907TIP3 OH230589 4.222 0.980 1.586 0.3789 -0.6140 -0.2532 + 3907TIP3 H130590 4.266 1.061 1.611 -0.9102 0.1652 -0.4189 + 3907TIP3 H230591 4.227 0.924 1.664 -1.4634 0.8489 1.0098 + 3908TIP3 OH230592 6.002 3.510 9.706 0.4360 -0.6693 0.2242 + 3908TIP3 H130593 6.086 3.475 9.677 1.6964 2.2124 0.0981 + 3908TIP3 H230594 6.014 3.527 9.799 -0.2212 -0.7739 0.3309 + 3909TIP3 OH230595 6.662 1.983 1.884 -0.3790 0.3892 -0.0773 + 3909TIP3 H130596 6.709 1.917 1.935 1.0967 0.5705 -1.1513 + 3909TIP3 H230597 6.579 1.941 1.861 -1.2101 0.3767 2.6080 + 3910TIP3 OH230598 2.063 4.703 0.207 0.9914 0.1859 -0.1408 + 3910TIP3 H130599 2.037 4.780 0.158 1.5547 0.1652 -0.4896 + 3910TIP3 H230600 1.982 4.668 0.243 0.8699 1.7497 1.2406 + 3911TIP3 OH230601 0.363 1.250 0.235 0.1015 -0.6498 0.3780 + 3911TIP3 H130602 0.457 1.242 0.253 -0.1754 0.1006 2.4781 + 3911TIP3 H230603 0.321 1.234 0.320 -1.4860 1.7917 0.1603 + 3912TIP3 OH230604 1.631 1.495 0.075 0.4708 -0.1948 -0.6857 + 3912TIP3 H130605 1.618 1.580 0.116 -1.0911 -0.7144 -0.0083 + 3912TIP3 H230606 1.552 1.481 0.022 0.8289 -1.0784 -1.0111 + 3913TIP3 OH230607 3.481 6.512 0.959 0.2396 -0.3656 -0.2346 + 3913TIP3 H130608 3.403 6.540 0.910 1.9778 2.1845 -1.8133 + 3913TIP3 H230609 3.451 6.503 1.049 -1.5671 2.2696 -0.4625 + 3914TIP3 OH230610 1.148 5.682 9.508 -0.2817 -0.7775 -0.1101 + 3914TIP3 H130611 1.215 5.739 9.472 -0.3794 0.9777 2.2748 + 3914TIP3 H230612 1.070 5.737 9.515 -0.9068 -1.7151 0.5584 + 3915TIP3 OH230613 2.741 2.223 7.619 -0.3112 0.0956 0.3082 + 3915TIP3 H130614 2.664 2.196 7.570 -0.0489 -2.0404 0.9725 + 3915TIP3 H230615 2.706 2.265 7.698 -0.7514 0.6017 -0.1452 + 3916TIP3 OH230616 6.439 1.391 9.834 -0.1489 -0.5405 0.6904 + 3916TIP3 H130617 6.484 1.468 9.799 1.4689 -2.2446 -1.3242 + 3916TIP3 H230618 6.510 1.334 9.864 -0.7914 -3.1639 -2.1907 + 3917TIP3 OH230619 6.161 1.949 8.804 -0.0643 0.0777 -0.0307 + 3917TIP3 H130620 6.198 1.979 8.721 0.8580 1.0111 0.6816 + 3917TIP3 H230621 6.215 1.992 8.871 -1.0382 -0.3338 1.0535 + 3918TIP3 OH230622 2.454 6.069 9.147 -0.0008 0.2340 0.4595 + 3918TIP3 H130623 2.515 6.063 9.074 0.0460 1.5308 0.3821 + 3918TIP3 H230624 2.508 6.054 9.225 -0.4281 -3.6556 0.2103 + 3919TIP3 OH230625 3.882 5.948 0.766 0.5844 0.2292 -0.0430 + 3919TIP3 H130626 3.825 5.901 0.704 -0.2047 0.8014 0.2265 + 3919TIP3 H230627 3.970 5.918 0.745 0.3576 0.5282 -1.5770 + 3920TIP3 OH230628 0.802 2.554 8.052 -0.0745 0.4053 -0.4607 + 3920TIP3 H130629 0.787 2.608 7.974 0.7128 1.7369 0.2520 + 3920TIP3 H230630 0.862 2.486 8.023 -1.0275 -0.0698 -1.3727 + 3921TIP3 OH230631 0.688 6.279 1.834 0.1495 0.0799 0.2395 + 3921TIP3 H130632 0.633 6.203 1.815 -1.9993 1.1525 1.6274 + 3921TIP3 H230633 0.708 6.272 1.927 0.3901 0.9056 0.2609 + 3922TIP3 OH230634 5.527 1.681 8.833 -0.1972 -0.4242 -0.9380 + 3922TIP3 H130635 5.532 1.586 8.846 1.1171 -0.2653 -0.0563 + 3922TIP3 H230636 5.618 1.709 8.826 -0.4791 0.9618 0.3818 + 3923TIP3 OH230637 6.329 6.266 1.856 -0.0691 0.0010 0.7472 + 3923TIP3 H130638 6.300 6.187 1.903 -2.0074 0.0251 -0.2886 + 3923TIP3 H230639 6.248 6.316 1.843 0.7178 0.8980 -0.9254 + 3924TIP3 OH230640 6.047 2.218 1.065 -0.0885 0.0485 0.0824 + 3924TIP3 H130641 6.047 2.126 1.039 0.0355 0.2889 -0.7989 + 3924TIP3 H230642 6.025 2.217 1.158 1.9760 -1.0169 0.6142 + 3925TIP3 OH230643 4.940 1.109 7.916 0.1135 0.0222 -0.3056 + 3925TIP3 H130644 4.931 1.203 7.904 0.2846 0.2462 1.1592 + 3925TIP3 H230645 5.033 1.091 7.899 -0.0817 -0.0312 -1.3913 + 3926TIP3 OH230646 4.868 2.216 8.337 0.0879 0.3900 0.1258 + 3926TIP3 H130647 4.944 2.161 8.353 0.2422 0.6240 0.2091 + 3926TIP3 H230648 4.860 2.269 8.417 -0.7879 -0.3597 0.5550 + 3927TIP3 OH230649 5.758 1.331 8.334 0.3540 0.5659 -0.0963 + 3927TIP3 H130650 5.745 1.283 8.252 -1.6878 1.6012 -0.4420 + 3927TIP3 H230651 5.769 1.263 8.400 -0.9381 -0.3702 -0.8018 + 3928TIP3 OH230652 2.347 5.053 1.018 -0.2088 -0.1613 0.0549 + 3928TIP3 H130653 2.325 5.142 1.045 0.4661 0.2549 -0.7038 + 3928TIP3 H230654 2.288 4.997 1.068 -1.5442 0.7862 -0.4091 + 3929TIP3 OH230655 2.693 0.305 9.547 0.0124 -0.0065 1.6853 + 3929TIP3 H130656 2.710 0.227 9.494 1.9820 1.2764 0.2585 + 3929TIP3 H230657 2.675 0.271 9.634 -2.1899 -2.1577 0.5111 + 3930TIP3 OH230658 6.043 3.879 0.058 0.2247 -0.4937 0.1893 + 3930TIP3 H130659 6.091 3.961 0.052 1.6509 -1.2330 1.0152 + 3930TIP3 H230660 6.102 3.814 0.021 -0.6946 -1.2412 -0.0057 + 3931TIP3 OH230661 6.097 1.169 7.339 0.3997 -0.2870 -0.0295 + 3931TIP3 H130662 6.166 1.191 7.277 -0.0022 1.4682 0.0964 + 3931TIP3 H230663 6.100 1.238 7.405 0.2546 -1.6441 1.4585 + 3932TIP3 OH230664 4.405 5.699 2.570 -0.2769 -0.0824 0.0649 + 3932TIP3 H130665 4.471 5.745 2.621 2.3508 -1.3611 -1.9730 + 3932TIP3 H230666 4.331 5.688 2.631 0.9470 2.2276 2.1419 + 3933TIP3 OH230667 2.196 0.729 8.305 -0.0778 0.0569 -0.3457 + 3933TIP3 H130668 2.286 0.700 8.297 -0.4216 -1.3859 0.5312 + 3933TIP3 H230669 2.174 0.766 8.220 1.3818 0.5832 -0.5079 + 3934TIP3 OH230670 0.366 5.865 9.486 -0.4016 -0.1510 0.4381 + 3934TIP3 H130671 0.326 5.861 9.573 -0.3375 0.8163 0.5221 + 3934TIP3 H230672 0.336 5.948 9.449 -0.2068 -0.4211 -0.3623 + 3935TIP3 OH230673 0.198 5.389 9.533 0.0175 -0.5141 0.6656 + 3935TIP3 H130674 0.171 5.306 9.571 -2.4920 -0.0959 -0.0111 + 3935TIP3 H230675 0.175 5.455 9.599 0.2325 -0.2041 0.4359 + 3936TIP3 OH230676 3.482 6.145 8.862 0.1900 -0.1459 -0.4874 + 3936TIP3 H130677 3.537 6.068 8.878 -0.6558 -0.8545 -0.9180 + 3936TIP3 H230678 3.536 6.203 8.808 0.8181 -0.4520 -0.1890 + 3937TIP3 OH230679 6.020 0.601 9.825 -0.1787 -0.1159 0.3109 + 3937TIP3 H130680 6.057 0.570 9.743 -1.9919 1.6806 -1.3135 + 3937TIP3 H230681 6.092 0.646 9.869 1.0141 -1.7488 0.1070 + 3938TIP3 OH230682 3.405 1.752 0.740 0.3092 0.2533 0.0445 + 3938TIP3 H130683 3.346 1.694 0.788 2.8053 -1.4846 1.2785 + 3938TIP3 H230684 3.374 1.749 0.650 -2.2099 0.5141 0.8209 + 3939TIP3 OH230685 2.559 4.876 1.518 0.5767 -0.2372 -0.5142 + 3939TIP3 H130686 2.562 4.896 1.425 0.6947 -0.2268 -0.5081 + 3939TIP3 H230687 2.592 4.787 1.525 0.8396 -0.1333 -0.4506 + 3940TIP3 OH230688 2.920 4.505 1.415 -0.0685 -0.1094 0.1538 + 3940TIP3 H130689 2.945 4.414 1.402 0.5294 0.1171 -0.3495 + 3940TIP3 H230690 2.897 4.536 1.327 -0.3121 0.2151 0.3295 + 3941TIP3 OH230691 6.058 2.488 7.584 0.7353 -0.1302 0.1374 + 3941TIP3 H130692 6.033 2.413 7.529 1.6286 -0.4264 0.1226 + 3941TIP3 H230693 6.127 2.532 7.534 0.1333 0.7770 0.0907 + 3942TIP3 OH230694 4.056 3.549 3.137 -0.1958 0.7818 -0.2001 + 3942TIP3 H130695 4.151 3.551 3.141 -0.2122 0.1821 0.5952 + 3942TIP3 H230696 4.031 3.640 3.118 0.4367 1.5098 2.1408 + 3943TIP3 OH230697 2.131 5.221 8.342 0.1825 -0.0960 -0.1090 + 3943TIP3 H130698 2.109 5.275 8.266 -0.7749 0.9972 0.9047 + 3943TIP3 H230699 2.207 5.264 8.381 1.4718 -1.3710 -1.1154 + 3944TIP3 OH230700 5.929 6.581 8.913 -0.3394 -0.7679 0.4737 + 3944TIP3 H130701 5.850 6.635 8.925 0.1031 0.2134 -0.7829 + 3944TIP3 H230702 6.002 6.642 8.926 0.2064 -1.4354 0.6117 + 3945TIP3 OH230703 1.595 5.044 1.169 -0.0592 0.2923 -0.0040 + 3945TIP3 H130704 1.684 5.010 1.166 -0.2419 -0.3468 1.2564 + 3945TIP3 H230705 1.603 5.132 1.207 0.0045 0.0819 0.4786 + 3946TIP3 OH230706 1.778 0.574 9.423 0.0968 -0.0007 0.5440 + 3946TIP3 H130707 1.688 0.605 9.430 -0.0949 -0.1556 -1.0507 + 3946TIP3 H230708 1.826 0.647 9.384 0.6397 -0.0047 1.1691 + 3947TIP3 OH230709 6.432 3.999 8.888 -0.0944 0.1869 0.2902 + 3947TIP3 H130710 6.375 3.935 8.844 0.1724 -0.3112 0.6540 + 3947TIP3 H230711 6.519 3.984 8.851 -0.0327 0.3391 0.3730 + 3948TIP3 OH230712 5.875 0.833 1.857 0.0523 0.5769 -0.2415 + 3948TIP3 H130713 5.839 0.837 1.768 1.4930 -0.0742 -0.8933 + 3948TIP3 H230714 5.853 0.918 1.896 -0.2609 1.0271 -1.3658 + 3949TIP3 OH230715 3.308 6.392 0.288 0.2670 0.0565 -0.1464 + 3949TIP3 H130716 3.330 6.483 0.305 -1.6896 0.6603 -0.6919 + 3949TIP3 H230717 3.310 6.383 0.193 -2.1971 0.2873 -0.2716 + 3950TIP3 OH230718 2.497 6.142 7.294 -0.3819 0.3694 -0.0497 + 3950TIP3 H130719 2.466 6.150 7.204 -1.3319 -0.4611 0.1961 + 3950TIP3 H230720 2.424 6.175 7.347 -0.3054 -0.3006 0.4726 + 3951TIP3 OH230721 2.182 6.650 3.016 -0.7123 -0.7106 0.3931 + 3951TIP3 H130722 2.157 6.739 2.990 -1.3893 -0.5809 1.4282 + 3951TIP3 H230723 2.151 6.641 3.106 -3.1979 -2.9199 -0.5290 + 3952TIP3 OH230724 0.596 6.352 0.989 -0.1452 0.0438 -0.0679 + 3952TIP3 H130725 0.597 6.430 0.933 0.6908 0.4761 0.5286 + 3952TIP3 H230726 0.655 6.373 1.061 1.7096 -1.8846 -0.9197 + 3953TIP3 OH230727 3.677 1.972 9.663 -0.1037 -0.3559 0.3430 + 3953TIP3 H130728 3.731 2.047 9.689 1.1016 -0.1771 -2.3201 + 3953TIP3 H230729 3.591 2.010 9.646 0.1917 0.2393 0.1373 + 3954TIP3 OH230730 4.155 5.695 2.711 1.1409 -0.3140 0.1265 + 3954TIP3 H130731 4.082 5.633 2.711 -1.7079 2.7277 0.4167 + 3954TIP3 H230732 4.154 5.733 2.799 2.2171 0.7159 -0.2864 + 3955TIP3 OH230733 1.128 5.727 2.206 -0.0961 0.2958 0.1190 + 3955TIP3 H130734 1.211 5.745 2.251 0.1587 1.1384 -0.6524 + 3955TIP3 H230735 1.069 5.697 2.276 1.3558 -2.1862 0.3976 + 3956TIP3 OH230736 1.413 6.236 8.803 0.3610 0.6361 0.1919 + 3956TIP3 H130737 1.368 6.310 8.843 -0.7179 -0.6818 1.5514 + 3956TIP3 H230738 1.448 6.186 8.877 1.2478 -0.1124 -0.6951 + 3957TIP3 OH230739 0.381 5.672 2.185 0.2306 0.0252 0.4251 + 3957TIP3 H130740 0.419 5.756 2.211 -0.8740 1.3805 -1.9841 + 3957TIP3 H230741 0.450 5.630 2.135 1.1374 -1.0454 2.4407 + 3958TIP3 OH230742 6.663 4.098 1.192 0.1461 0.5130 -0.0705 + 3958TIP3 H130743 6.581 4.111 1.239 0.0121 -0.2349 -0.0786 + 3958TIP3 H230744 6.732 4.111 1.257 -0.0079 0.4644 0.1014 + 3959TIP3 OH230745 1.021 4.892 0.781 -0.0374 0.4308 0.0309 + 3959TIP3 H130746 1.114 4.878 0.802 0.3186 0.4710 -1.4253 + 3959TIP3 H230747 0.992 4.957 0.845 0.2844 -1.2868 2.0201 + 3960TIP3 OH230748 3.387 4.623 7.955 0.1367 -0.2186 0.4375 + 3960TIP3 H130749 3.472 4.665 7.940 -0.4453 0.6385 -0.6240 + 3960TIP3 H230750 3.407 4.531 7.968 1.1773 -0.1382 -0.4983 + 3961TIP3 OH230751 6.411 3.501 9.373 -0.1525 0.0540 -0.0149 + 3961TIP3 H130752 6.381 3.410 9.379 -1.0134 0.3120 -0.1897 + 3961TIP3 H230753 6.506 3.496 9.380 -0.2387 -0.7952 0.6973 + 3962TIP3 OH230754 4.712 6.583 8.683 -0.4676 -0.4833 0.1860 + 3962TIP3 H130755 4.643 6.609 8.622 2.5899 0.6169 -3.1576 + 3962TIP3 H230756 4.755 6.665 8.707 -0.9267 -0.9972 3.2733 + 3963TIP3 OH230757 5.374 6.170 0.077 -0.4715 -0.3737 -0.1846 + 3963TIP3 H130758 5.441 6.105 0.100 -0.5779 -0.6512 -0.6358 + 3963TIP3 H230759 5.424 6.246 0.046 -0.3587 -0.5606 -0.4680 + 3964TIP3 OH230760 2.727 4.677 7.954 -0.5135 -0.2236 -0.5375 + 3964TIP3 H130761 2.689 4.715 8.033 -1.9543 -1.0468 -0.7822 + 3964TIP3 H230762 2.814 4.647 7.980 -0.4605 0.7008 0.3715 + 3965TIP3 OH230763 5.507 3.611 8.754 0.1817 0.4049 -0.5957 + 3965TIP3 H130764 5.485 3.692 8.708 0.3511 0.5696 -0.3874 + 3965TIP3 H230765 5.422 3.570 8.772 0.0777 0.7022 -0.4039 + 3966TIP3 OH230766 0.728 0.730 8.859 -0.6093 0.5613 0.4127 + 3966TIP3 H130767 0.721 0.669 8.785 -1.0172 -1.3442 1.9481 + 3966TIP3 H230768 0.639 0.764 8.870 -0.4089 1.3920 -0.3583 + 3967TIP3 OH230769 3.104 3.069 0.439 0.0359 -0.3494 0.1286 + 3967TIP3 H130770 3.196 3.077 0.463 0.2641 1.0398 -1.0936 + 3967TIP3 H230771 3.105 3.016 0.359 -0.3983 -1.7296 0.9988 + 3968TIP3 OH230772 1.207 5.721 9.798 0.8673 -0.1127 -0.9034 + 3968TIP3 H130773 1.173 5.680 9.718 2.4614 -1.4530 -0.9655 + 3968TIP3 H230774 1.287 5.765 9.770 0.6387 0.7129 -0.2939 + 3969TIP3 OH230775 2.175 1.318 8.762 -0.1573 0.2473 -0.2961 + 3969TIP3 H130776 2.109 1.254 8.737 0.3551 0.9882 -4.2598 + 3969TIP3 H230777 2.125 1.394 8.791 -1.3547 1.2628 -4.3892 + 3970TIP3 OH230778 0.601 2.051 2.389 -0.0600 1.0013 -0.0117 + 3970TIP3 H130779 0.527 2.038 2.448 0.5709 2.8314 1.3081 + 3970TIP3 H230780 0.659 1.977 2.406 -0.8559 0.4020 0.1192 + 3971TIP3 OH230781 5.429 2.557 1.412 -0.1899 0.1934 0.0393 + 3971TIP3 H130782 5.523 2.568 1.398 -0.3833 1.3873 -0.4489 + 3971TIP3 H230783 5.420 2.546 1.507 0.4058 0.6016 0.1493 + 3972TIP3 OH230784 6.032 1.946 7.390 -0.0342 0.4440 0.0182 + 3972TIP3 H130785 6.111 1.892 7.381 -0.3409 -0.1124 0.6030 + 3972TIP3 H230786 5.967 1.904 7.333 -1.2432 -1.6963 2.7421 + 3973TIP3 OH230787 4.631 5.461 3.294 -0.4923 0.1614 -0.0320 + 3973TIP3 H130788 4.622 5.476 3.200 0.9928 -0.5994 -0.3159 + 3973TIP3 H230789 4.626 5.549 3.332 -0.7803 0.5073 -0.8462 + 3974TIP3 OH230790 5.001 6.480 0.117 0.0863 0.5970 -0.0267 + 3974TIP3 H130791 5.079 6.522 0.080 1.2079 -1.1169 0.2974 + 3974TIP3 H230792 5.023 6.387 0.121 -1.4068 0.2592 1.4995 + 3975TIP3 OH230793 2.435 1.399 8.898 0.2994 -0.1942 -0.2413 + 3975TIP3 H130794 2.459 1.379 8.807 1.8550 1.9231 -0.3651 + 3975TIP3 H230795 2.350 1.358 8.910 -0.3370 0.1834 -2.9262 + 3976TIP3 OH230796 1.370 5.536 6.488 -0.0775 0.8170 0.2197 + 3976TIP3 H130797 1.302 5.554 6.553 0.7278 -0.7541 1.5829 + 3976TIP3 H230798 1.366 5.442 6.474 0.7939 0.9168 -0.8442 + 3977TIP3 OH230799 0.971 5.757 8.635 -0.2081 0.1518 -0.2997 + 3977TIP3 H130800 0.965 5.745 8.540 0.4654 0.7316 -0.4166 + 3977TIP3 H230801 1.023 5.682 8.664 0.2783 0.4081 -0.4935 + 3978TIP3 OH230802 4.698 4.820 7.887 0.1767 0.0186 0.7013 + 3978TIP3 H130803 4.781 4.820 7.935 0.6353 2.0036 -0.0057 + 3978TIP3 H230804 4.723 4.839 7.797 -1.0010 0.0393 0.3651 + 3979TIP3 OH230805 2.796 0.620 8.814 -0.2549 -0.3433 -0.1029 + 3979TIP3 H130806 2.880 0.586 8.844 -0.8275 -2.0625 -0.3482 + 3979TIP3 H230807 2.786 0.702 8.861 1.6651 0.0301 -0.2573 + 3980TIP3 OH230808 6.174 5.723 7.167 -0.2173 -0.0800 -0.3608 + 3980TIP3 H130809 6.127 5.784 7.110 -0.2329 0.1554 -0.0969 + 3980TIP3 H230810 6.225 5.779 7.226 -0.8642 -0.2937 0.4210 + 3981TIP3 OH230811 2.812 3.979 9.449 -0.3113 -0.0870 0.6784 + 3981TIP3 H130812 2.902 3.947 9.438 -0.9468 -1.8104 0.2666 + 3981TIP3 H230813 2.802 3.989 9.543 0.3639 0.3108 0.7184 + 3982TIP3 OH230814 4.155 2.979 8.916 -0.7591 -0.2348 0.8953 + 3982TIP3 H130815 4.148 2.942 9.004 0.7099 1.6299 1.8738 + 3982TIP3 H230816 4.248 2.973 8.894 -0.8925 0.5157 0.0379 + 3983TIP3 OH230817 5.869 2.547 0.596 0.5688 -0.2382 -0.2654 + 3983TIP3 H130818 5.818 2.628 0.600 2.5805 1.0633 2.5205 + 3983TIP3 H230819 5.805 2.478 0.609 -0.8182 1.1862 0.9228 + 3984TIP3 OH230820 4.505 0.919 7.666 0.2301 -0.4871 0.3841 + 3984TIP3 H130821 4.591 0.930 7.627 0.6031 -2.0766 0.7021 + 3984TIP3 H230822 4.522 0.887 7.755 -0.6438 1.7283 1.4330 + 3985TIP3 OH230823 5.974 3.431 7.578 -0.0661 -0.0638 -0.0581 + 3985TIP3 H130824 5.887 3.425 7.538 -0.1690 -2.6078 0.3962 + 3985TIP3 H230825 6.029 3.375 7.523 1.1622 1.0204 0.0284 + 3986TIP3 OH230826 3.114 1.608 8.757 0.9830 0.3350 -0.0518 + 3986TIP3 H130827 3.085 1.518 8.741 -2.0454 1.4828 -1.7476 + 3986TIP3 H230828 3.192 1.618 8.701 -0.0300 -0.5839 -1.7187 + 3987TIP3 OH230829 5.697 2.699 7.167 0.0890 -0.1937 0.2169 + 3987TIP3 H130830 5.615 2.652 7.154 -0.5234 0.8818 -0.0133 + 3987TIP3 H230831 5.763 2.631 7.179 -0.9463 -1.0740 1.0891 + 3988TIP3 OH230832 6.500 1.215 9.072 0.5183 0.0263 0.1543 + 3988TIP3 H130833 6.447 1.181 9.000 0.6760 -1.9082 0.9075 + 3988TIP3 H230834 6.489 1.151 9.143 -0.9649 2.6505 2.5010 + 3989TIP3 OH230835 5.322 6.106 8.299 -0.5072 0.3388 -0.3108 + 3989TIP3 H130836 5.243 6.054 8.310 -1.3255 1.9428 2.1870 + 3989TIP3 H230837 5.387 6.063 8.356 -0.2172 0.2634 -0.6916 + 3990TIP3 OH230838 3.775 6.695 1.587 -0.0573 -0.1835 -0.2987 + 3990TIP3 H130839 3.846 6.632 1.605 -0.7270 -0.8244 0.1859 + 3990TIP3 H230840 3.815 6.781 1.601 0.9851 -0.4722 -1.3485 + 3991TIP3 OH230841 0.768 5.860 8.004 0.1159 0.4895 -0.0349 + 3991TIP3 H130842 0.745 5.834 8.093 0.8184 0.8596 0.2639 + 3991TIP3 H230843 0.824 5.937 8.015 0.8642 0.0721 -0.7592 + 3992TIP3 OH230844 3.520 0.190 8.000 -0.1004 -0.6306 -0.2391 + 3992TIP3 H130845 3.455 0.260 7.999 2.1330 1.6733 1.5153 + 3992TIP3 H230846 3.591 0.221 7.943 0.7810 -1.6293 0.2679 + 3993TIP3 OH230847 1.304 2.663 7.827 0.3332 0.2782 -0.5191 + 3993TIP3 H130848 1.383 2.697 7.785 1.3438 0.3827 1.3765 + 3993TIP3 H230849 1.327 2.653 7.919 -1.7463 -0.0944 0.0259 + 3994TIP3 OH230850 5.921 4.728 6.510 -0.9969 0.1715 0.1185 + 3994TIP3 H130851 5.856 4.731 6.440 0.1232 0.6873 -0.9450 + 3994TIP3 H230852 5.928 4.635 6.531 0.3030 -0.3299 -2.1343 + 3995TIP3 OH230853 3.718 4.850 1.889 -0.0420 -0.3497 0.3045 + 3995TIP3 H130854 3.634 4.897 1.894 0.5138 0.9411 -1.4983 + 3995TIP3 H230855 3.764 4.874 1.969 0.0443 1.9242 -0.3573 + 3996TIP3 OH230856 5.578 1.024 9.686 -0.4515 -0.1044 0.2024 + 3996TIP3 H130857 5.502 1.033 9.743 0.8118 0.7628 1.8638 + 3996TIP3 H230858 5.564 0.942 9.638 -1.5508 -0.9061 1.8260 + 3997TIP3 OH230859 3.190 1.083 0.113 -0.3761 -1.0613 -1.0883 + 3997TIP3 H130860 3.151 1.167 0.087 2.1093 -0.1570 -2.2083 + 3997TIP3 H230861 3.270 1.077 0.062 0.2282 -3.5109 0.0077 + 3998TIP3 OH230862 1.091 2.902 9.139 -0.2798 0.0222 0.1922 + 3998TIP3 H130863 1.085 2.991 9.105 -1.8088 0.4549 1.4471 + 3998TIP3 H230864 1.152 2.907 9.212 -1.4782 0.4112 1.2081 + 3999TIP3 OH230865 2.301 3.253 7.841 0.0584 0.0631 -0.4047 + 3999TIP3 H130866 2.386 3.246 7.884 1.1404 1.0235 -2.2900 + 3999TIP3 H230867 2.287 3.347 7.829 -0.9100 -0.1195 -0.8505 + 4000TIP3 OH230868 5.756 2.995 2.254 -0.0349 0.2327 0.2967 + 4000TIP3 H130869 5.724 2.992 2.164 0.5919 0.1750 0.0759 + 4000TIP3 H230870 5.690 2.946 2.304 0.1890 -0.7030 -0.2981 + 4001TIP3 OH230871 6.326 6.294 9.286 0.2441 -0.1677 0.2787 + 4001TIP3 H130872 6.415 6.327 9.274 0.9177 -1.9075 0.2145 + 4001TIP3 H230873 6.304 6.315 9.376 0.7181 0.2676 0.2971 + 4002TIP3 OH230874 1.467 5.812 8.244 -0.3821 -0.5981 0.1869 + 4002TIP3 H130875 1.490 5.726 8.208 -0.3927 -1.2373 1.6324 + 4002TIP3 H230876 1.515 5.816 8.328 1.5262 1.7973 -0.9037 + 4003TIP3 OH230877 1.932 1.540 2.029 -0.4735 0.6146 -0.9487 + 4003TIP3 H130878 2.021 1.508 2.016 0.2043 2.8736 -2.6633 + 4003TIP3 H230879 1.886 1.519 1.947 -0.9224 1.1815 -0.8505 + 4004TIP3 OH230880 1.182 4.765 7.226 -0.0943 0.3848 -0.0465 + 4004TIP3 H130881 1.141 4.825 7.164 1.2479 0.4395 -0.9307 + 4004TIP3 H230882 1.244 4.715 7.173 0.9049 0.2390 1.2076 + 4005TIP3 OH230883 3.464 3.176 7.480 0.5289 -0.0600 -0.5043 + 4005TIP3 H130884 3.485 3.264 7.450 1.4964 -0.1769 -0.2081 + 4005TIP3 H230885 3.410 3.139 7.411 4.1826 -1.0038 -3.1771 + 4006TIP3 OH230886 2.264 1.051 6.409 -0.8981 -0.5116 0.1057 + 4006TIP3 H130887 2.345 1.000 6.414 -1.6586 -1.8251 -0.4463 + 4006TIP3 H230888 2.281 1.117 6.342 -0.2659 -0.7457 0.0255 + 4007TIP3 OH230889 3.217 1.815 8.089 -0.0677 -0.4269 0.0352 + 4007TIP3 H130890 3.293 1.823 8.031 -0.3837 -0.3847 -0.3781 + 4007TIP3 H230891 3.253 1.784 8.172 0.7837 2.1184 0.7095 + 4008TIP3 OH230892 6.620 4.036 0.448 -0.5831 0.1629 0.4790 + 4008TIP3 H130893 6.700 4.000 0.408 0.3105 0.1084 2.2094 + 4008TIP3 H230894 6.576 3.959 0.485 -0.5055 0.4023 1.0804 + 4009TIP3 OH230895 1.655 6.420 9.999 0.2359 0.4827 -0.3759 + 4009TIP3 H130896 1.698 6.349 9.951 -0.2238 -0.5493 0.6750 + 4009TIP3 H230897 1.646 6.491 9.935 -0.6514 -0.9418 -1.9043 + 4010TIP3 OH230898 0.614 4.831 9.688 -0.6783 0.2502 0.0920 + 4010TIP3 H130899 0.650 4.753 9.646 -2.7642 -0.7555 0.0528 + 4010TIP3 H230900 0.638 4.821 9.781 -1.3427 -0.7147 0.1738 + 4011TIP3 OH230901 6.303 4.793 1.626 -0.3603 -0.7306 -0.1592 + 4011TIP3 H130902 6.358 4.780 1.549 1.1033 -0.0405 0.7198 + 4011TIP3 H230903 6.315 4.713 1.677 -1.4171 -1.2359 -0.6679 + 4012TIP3 OH230904 1.606 5.152 2.573 -0.2329 -0.3563 0.1395 + 4012TIP3 H130905 1.657 5.219 2.528 -0.6922 -0.1799 -0.1247 + 4012TIP3 H230906 1.515 5.182 2.566 -0.5524 -1.4726 -0.7789 + 4013TIP3 OH230907 3.339 1.387 2.338 0.1079 0.4128 0.1025 + 4013TIP3 H130908 3.295 1.371 2.421 2.3019 0.1100 1.2856 + 4013TIP3 H230909 3.315 1.477 2.314 0.0567 0.7792 1.4693 + 4014TIP3 OH230910 5.623 0.879 7.418 -0.1223 0.3341 0.2514 + 4014TIP3 H130911 5.679 0.898 7.343 0.4624 0.6633 0.7700 + 4014TIP3 H230912 5.549 0.939 7.409 0.2484 0.7937 0.2692 + 4015TIP3 OH230913 6.018 4.738 1.302 0.0771 -0.8973 0.1523 + 4015TIP3 H130914 5.934 4.781 1.317 1.0633 1.0767 0.3286 + 4015TIP3 H230915 6.012 4.702 1.214 -1.2268 -1.5142 0.4690 + 4016TIP3 OH230916 5.011 6.626 1.207 -0.0541 0.0111 0.1429 + 4016TIP3 H130917 5.044 6.558 1.149 -0.6766 -0.4538 0.3263 + 4016TIP3 H230918 5.015 6.707 1.155 3.4225 0.4312 0.8451 + 4017TIP3 OH230919 5.696 2.425 8.704 -0.2150 -0.3514 0.2430 + 4017TIP3 H130920 5.752 2.416 8.627 -3.4543 0.5394 -2.4829 + 4017TIP3 H230921 5.678 2.336 8.732 1.1117 -0.6917 0.0631 + 4018TIP3 OH230922 0.906 4.781 6.934 0.0021 0.4593 0.5925 + 4018TIP3 H130923 0.845 4.799 6.863 0.8299 0.8011 -0.0374 + 4018TIP3 H230924 0.899 4.687 6.948 -2.2298 0.7373 1.9794 + 4019TIP3 OH230925 0.353 1.541 8.447 0.8724 -0.5330 0.0820 + 4019TIP3 H130926 0.355 1.540 8.543 0.0881 0.2599 0.1208 + 4019TIP3 H230927 0.331 1.632 8.425 -1.0358 -1.1556 -0.7888 + 4020TIP3 OH230928 4.341 2.676 8.183 0.4990 -0.5344 0.2397 + 4020TIP3 H130929 4.300 2.646 8.264 -0.3010 1.0726 0.4707 + 4020TIP3 H230930 4.399 2.604 8.157 0.5632 -1.1943 2.0761 + 4021TIP3 OH230931 1.808 3.752 7.794 -0.3509 -0.1745 0.0588 + 4021TIP3 H130932 1.782 3.667 7.831 0.2245 -1.3722 -2.1375 + 4021TIP3 H230933 1.899 3.740 7.769 -0.1735 1.2243 -0.0278 + 4022TIP3 OH230934 4.144 4.842 9.393 0.1276 0.2767 -0.4634 + 4022TIP3 H130935 4.195 4.827 9.314 0.0920 -0.1786 -0.4045 + 4022TIP3 H230936 4.053 4.843 9.364 0.0039 -1.5432 -0.2080 + 4023TIP3 OH230937 3.721 2.880 1.743 0.5930 -0.0359 -0.0688 + 4023TIP3 H130938 3.811 2.895 1.774 1.0016 0.1895 -1.3269 + 4023TIP3 H230939 3.705 2.787 1.760 1.4932 -0.3569 -0.8923 + 4024TIP3 OH230940 5.761 2.966 3.036 -0.2942 0.1272 -0.1353 + 4024TIP3 H130941 5.806 3.001 3.114 -3.9239 0.1572 2.1892 + 4024TIP3 H230942 5.714 3.042 3.001 -1.0595 -0.5237 -0.5276 + 4025TIP3 OH230943 6.494 1.614 7.741 -0.6834 -0.1591 -0.1886 + 4025TIP3 H130944 6.578 1.610 7.787 -0.7108 -1.1094 -0.1951 + 4025TIP3 H230945 6.497 1.540 7.680 -0.1583 1.7141 -2.6027 + 4026TIP3 OH230946 5.954 0.037 9.489 0.5644 0.0135 -0.4093 + 4026TIP3 H130947 5.923 -0.006 9.410 -1.9237 0.2165 0.3676 + 4026TIP3 H230948 6.041 -0.001 9.504 1.3254 0.3058 -3.4194 + 4027TIP3 OH230949 6.633 0.513 7.259 0.0930 0.1018 -0.3883 + 4027TIP3 H130950 6.591 0.476 7.181 0.3774 0.7527 -0.8545 + 4027TIP3 H230951 6.572 0.494 7.330 -0.0518 -0.7225 -0.7178 + 4028TIP3 OH230952 5.599 3.496 1.732 0.0370 0.0564 0.6873 + 4028TIP3 H130953 5.566 3.585 1.722 0.4379 0.1244 -0.0496 + 4028TIP3 H230954 5.663 3.485 1.662 -0.5381 -1.0664 0.3153 + 4029TIP3 OH230955 0.324 4.898 7.952 0.4257 -0.2082 0.2889 + 4029TIP3 H130956 0.327 4.878 7.859 -0.4503 -2.6851 0.7248 + 4029TIP3 H230957 0.236 4.934 7.966 0.5178 0.0590 0.1841 + 4030TIP3 OH230958 3.281 0.613 7.617 -0.2434 -0.0591 0.2940 + 4030TIP3 H130959 3.271 0.594 7.524 1.1855 -2.0019 0.4872 + 4030TIP3 H230960 3.360 0.667 7.622 0.5109 -1.1540 0.4773 + 4031TIP3 OH230961 3.331 5.447 0.894 -0.8006 -0.0601 -0.0923 + 4031TIP3 H130962 3.383 5.489 0.963 0.4717 -0.0021 -1.0408 + 4031TIP3 H230963 3.314 5.517 0.830 -2.8700 0.1436 0.6220 + 4032TIP3 OH230964 0.374 4.535 2.365 0.1214 0.7453 0.8067 + 4032TIP3 H130965 0.398 4.450 2.400 -1.5175 -0.0683 0.0218 + 4032TIP3 H230966 0.279 4.534 2.359 0.0908 2.4472 0.2929 + 4033TIP3 OH230967 4.677 2.971 0.026 -0.4052 0.3627 -0.6959 + 4033TIP3 H130968 4.726 2.895 -0.006 -0.4143 0.5465 -1.1545 + 4033TIP3 H230969 4.623 2.937 0.098 0.2757 0.1237 -0.2866 + 4034TIP3 OH230970 1.649 4.020 0.966 -0.1092 -0.2248 0.2498 + 4034TIP3 H130971 1.605 4.105 0.953 -0.0396 0.1662 2.2562 + 4034TIP3 H230972 1.714 4.016 0.896 -0.1982 1.3327 0.0389 + 4035TIP3 OH230973 0.267 3.599 1.843 0.0927 -0.2309 0.4339 + 4035TIP3 H130974 0.326 3.611 1.768 -0.2278 -0.5153 0.1344 + 4035TIP3 H230975 0.181 3.628 1.811 0.3639 1.7774 1.3672 + 4036TIP3 OH230976 2.856 0.498 0.027 -0.1473 0.0373 -0.0185 + 4036TIP3 H130977 2.870 0.591 0.012 0.6779 -0.0523 0.1637 + 4036TIP3 H230978 2.804 0.494 0.107 -2.6094 0.4266 -1.4925 + 4037TIP3 OH230979 6.401 1.163 7.191 0.6234 0.7985 -0.1379 + 4037TIP3 H130980 6.451 1.106 7.250 -2.3452 -0.8164 1.0532 + 4037TIP3 H230981 6.467 1.211 7.142 3.2961 -1.6224 0.8271 + 4038TIP3 OH230982 5.413 1.809 9.253 -0.1084 0.8339 -0.1710 + 4038TIP3 H130983 5.493 1.779 9.211 0.1579 1.2767 0.0151 + 4038TIP3 H230984 5.442 1.873 9.319 -0.6310 1.2038 -0.2907 + 4039TIP3 OH230985 1.395 5.393 10.004 -0.0825 0.1613 -0.5024 + 4039TIP3 H130986 1.478 5.418 9.963 -0.5381 0.5314 -1.2271 + 4039TIP3 H230987 1.394 5.297 10.002 0.0419 0.1712 -1.0794 + 4040TIP3 OH230988 1.898 0.875 8.772 -0.0548 -0.0397 -0.6124 + 4040TIP3 H130989 1.945 0.945 8.725 2.4626 -0.4161 1.1335 + 4040TIP3 H230990 1.952 0.797 8.759 -2.2121 -1.4550 -1.5627 + 4041TIP3 OH230991 2.547 3.712 6.551 -0.2004 0.0157 -0.3170 + 4041TIP3 H130992 2.571 3.741 6.463 -0.8232 -1.2765 -0.9396 + 4041TIP3 H230993 2.455 3.738 6.560 0.3940 1.9183 0.7480 + 4042TIP3 OH230994 3.771 3.744 8.841 0.0493 -0.0497 -0.3001 + 4042TIP3 H130995 3.679 3.770 8.841 -0.1630 -0.7555 -0.7195 + 4042TIP3 H230996 3.772 3.661 8.889 0.5911 0.3361 0.3786 + 4043TIP3 OH230997 0.868 4.136 1.066 0.0329 0.2893 -0.1133 + 4043TIP3 H130998 0.892 4.213 1.117 0.4483 0.7564 -0.9845 + 4043TIP3 H230999 0.899 4.062 1.118 2.1228 0.8164 -0.5226 + 4044TIP3 OH231000 1.241 5.921 7.296 -0.3899 0.9221 -0.3497 + 4044TIP3 H131001 1.208 5.854 7.356 -2.0593 0.9664 -1.1758 + 4044TIP3 H231002 1.166 5.977 7.279 0.2750 1.4008 -1.8302 + 4045TIP3 OH231003 5.918 3.524 2.430 -0.8106 -0.4494 0.2640 + 4045TIP3 H131004 5.994 3.527 2.487 -0.3743 -1.3267 -0.2448 + 4045TIP3 H231005 5.850 3.481 2.483 0.2409 -3.3444 -0.5147 + 4046TIP3 OH231006 4.900 6.397 8.650 0.2030 -0.1140 0.0901 + 4046TIP3 H131007 4.985 6.441 8.640 -0.0329 0.5974 1.0186 + 4046TIP3 H231008 4.838 6.468 8.665 -0.6770 -0.5911 -1.1845 + 4047TIP3 OH231009 1.508 0.943 9.518 0.2717 0.3783 0.4270 + 4047TIP3 H131010 1.534 0.949 9.609 -1.1808 0.1810 0.8815 + 4047TIP3 H231011 1.590 0.951 9.469 1.5064 -2.3585 1.7990 + 4048TIP3 OH231012 3.387 3.111 2.472 -0.4809 -0.1982 0.0270 + 4048TIP3 H131013 3.398 3.088 2.565 -0.2105 1.2481 0.3672 + 4048TIP3 H231014 3.460 3.067 2.428 -0.3488 -0.5290 0.5581 + 4049TIP3 OH231015 6.150 0.630 0.524 -0.2604 -0.5861 -0.1465 + 4049TIP3 H131016 6.138 0.701 0.462 -3.7348 -0.1699 0.8265 + 4049TIP3 H231017 6.163 0.673 0.609 2.5742 -1.1723 -0.1742 + 4050TIP3 OH231018 2.128 0.355 9.466 0.1832 0.3820 0.1465 + 4050TIP3 H131019 2.137 0.374 9.373 -0.4368 -0.1282 -0.0240 + 4050TIP3 H231020 2.189 0.283 9.482 1.5896 1.6098 0.5219 + 4051TIP3 OH231021 5.511 1.387 1.705 0.3094 -0.3331 -0.2795 + 4051TIP3 H131022 5.560 1.320 1.658 1.8601 1.8178 -1.9240 + 4051TIP3 H231023 5.553 1.392 1.791 2.5876 0.9232 -1.3826 + 4052TIP3 OH231024 4.898 1.632 9.744 0.2275 -0.6543 0.1673 + 4052TIP3 H131025 4.906 1.600 9.834 1.5026 -0.9991 -0.0441 + 4052TIP3 H231026 4.924 1.724 9.750 -0.8651 -0.3396 0.3341 + 4053TIP3 OH231027 2.531 4.840 0.956 -0.4020 0.6898 -0.5035 + 4053TIP3 H131028 2.504 4.752 0.930 -0.1149 -0.5650 2.9222 + 4053TIP3 H231029 2.449 4.882 0.983 -0.2892 0.6762 -0.1305 + 4054TIP3 OH231030 5.700 5.695 0.954 -0.2312 -0.6829 0.4714 + 4054TIP3 H131031 5.788 5.718 0.985 -0.9558 1.8238 0.8175 + 4054TIP3 H231032 5.682 5.757 0.884 -1.4982 -1.6078 -0.0667 + 4055TIP3 OH231033 6.180 1.163 2.178 -0.6795 0.9625 0.3970 + 4055TIP3 H131034 6.104 1.201 2.224 0.1112 2.8856 0.2333 + 4055TIP3 H231035 6.228 1.239 2.146 -0.3060 -0.2719 -2.2044 + 4056TIP3 OH231036 4.654 2.130 8.122 -0.4370 0.0452 0.1211 + 4056TIP3 H131037 4.712 2.205 8.137 -0.2354 0.2019 -1.3244 + 4056TIP3 H231038 4.662 2.077 8.201 1.0702 0.4580 0.2674 + 4057TIP3 OH231039 1.051 6.237 7.829 -0.0818 0.5800 0.6250 + 4057TIP3 H131040 1.104 6.196 7.761 1.8999 0.9822 1.8438 + 4057TIP3 H231041 1.000 6.304 7.783 -1.3518 -1.3821 -0.9488 + 4058TIP3 OH231042 5.208 2.606 0.689 0.1165 0.6144 0.2207 + 4058TIP3 H131043 5.250 2.567 0.766 -2.5687 1.2416 2.1393 + 4058TIP3 H231044 5.130 2.552 0.674 1.3678 -0.5307 -3.2368 + 4059TIP3 OH231045 5.895 6.311 1.879 -0.0201 0.3875 0.4648 + 4059TIP3 H131046 5.813 6.267 1.855 -0.0964 0.1271 1.1594 + 4059TIP3 H231047 5.935 6.252 1.943 0.4817 0.7393 0.4767 + 4060TIP3 OH231048 5.750 2.338 8.972 0.0817 -0.1922 0.1708 + 4060TIP3 H131049 5.765 2.432 8.976 -1.6728 0.2111 -1.1148 + 4060TIP3 H231050 5.835 2.300 8.952 1.2123 0.8887 2.5306 + 4061TIP3 OH231051 3.818 0.798 2.405 0.0126 -0.1544 -0.1228 + 4061TIP3 H131052 3.777 0.885 2.404 1.1237 0.3819 0.0814 + 4061TIP3 H231053 3.766 0.747 2.343 -0.5435 0.7122 -0.3857 + 4062TIP3 OH231054 1.405 1.856 1.548 0.0064 0.0770 -0.3766 + 4062TIP3 H131055 1.435 1.877 1.636 0.3140 2.9878 -1.0600 + 4062TIP3 H231056 1.485 1.859 1.494 -0.6476 3.2081 -1.4322 + 4063TIP3 OH231057 1.580 2.548 1.136 0.3429 -0.2170 0.1480 + 4063TIP3 H131058 1.647 2.594 1.085 -2.1325 1.0783 -2.1598 + 4063TIP3 H231059 1.526 2.504 1.071 -0.8034 -1.6548 1.9575 + 4064TIP3 OH231060 6.007 1.067 2.629 0.6326 0.3117 -0.3215 + 4064TIP3 H131061 6.055 1.079 2.711 2.3829 0.8603 -1.3802 + 4064TIP3 H231062 6.008 1.154 2.588 1.9270 -0.4548 -2.0163 + 4065TIP3 OH231063 3.527 0.439 8.423 0.4880 0.5604 0.2538 + 4065TIP3 H131064 3.578 0.402 8.496 0.4091 -0.3847 -0.1471 + 4065TIP3 H231065 3.565 0.399 8.345 -1.4144 -0.9199 -0.0029 + 4066TIP3 OH231066 2.533 4.442 8.506 -0.2242 -0.1501 -0.0335 + 4066TIP3 H131067 2.509 4.467 8.595 2.4145 -1.2041 1.0698 + 4066TIP3 H231068 2.469 4.374 8.483 -0.0337 -0.9469 1.6670 + 4067TIP3 OH231069 5.694 2.331 1.568 -0.2403 0.2379 -0.2089 + 4067TIP3 H131070 5.742 2.263 1.615 -0.9287 -0.4660 -0.5028 + 4067TIP3 H231071 5.693 2.406 1.627 0.1847 -0.1335 0.2769 + 4068TIP3 OH231072 6.103 0.357 6.822 -0.1085 -0.5551 -0.2456 + 4068TIP3 H131073 6.089 0.359 6.727 -1.4837 0.0795 -0.0532 + 4068TIP3 H231074 6.135 0.269 6.840 0.9730 -0.4318 -1.3914 + 4069TIP3 OH231075 3.956 5.112 0.007 -0.2317 0.0906 0.0086 + 4069TIP3 H131076 3.927 5.178 -0.056 -0.9868 -0.2778 -0.0312 + 4069TIP3 H231077 3.882 5.100 0.065 -0.5261 -1.5410 -0.6632 + 4070TIP3 OH231078 5.738 4.107 0.400 0.6925 -0.3492 0.3041 + 4070TIP3 H131079 5.763 4.179 0.342 -0.6270 -0.7101 -0.7446 + 4070TIP3 H231080 5.810 4.102 0.464 2.1152 0.1454 -1.1848 + 4071TIP3 OH231081 0.596 0.211 2.649 -0.1446 0.5649 -0.5820 + 4071TIP3 H131082 0.642 0.202 2.732 -1.2880 -1.7567 -0.1080 + 4071TIP3 H231083 0.503 0.210 2.673 -0.5111 2.6847 -1.7001 + 4072TIP3 OH231084 4.273 5.555 7.992 0.1557 -0.2568 0.0478 + 4072TIP3 H131085 4.215 5.534 8.065 0.5366 -2.2026 -0.1563 + 4072TIP3 H231086 4.218 5.551 7.915 -0.5358 3.0233 0.2231 + 4073TIP3 OH231087 4.179 1.812 0.885 0.1824 -0.0131 0.1039 + 4073TIP3 H131088 4.120 1.888 0.888 -0.1160 -0.2326 -0.1829 + 4073TIP3 H231089 4.260 1.843 0.926 -0.3812 0.0619 1.1941 + 4074TIP3 OH231090 2.217 2.799 9.274 -0.3873 -0.3242 -0.4079 + 4074TIP3 H131091 2.302 2.837 9.293 -0.4361 0.3174 -1.4167 + 4074TIP3 H231092 2.182 2.774 9.360 -0.7317 2.6798 0.4314 + 4075TIP3 OH231093 2.633 1.192 8.386 0.0444 -0.2765 -0.2348 + 4075TIP3 H131094 2.703 1.180 8.450 -0.2922 0.4048 0.2794 + 4075TIP3 H231095 2.672 1.167 8.302 0.4694 -1.2296 0.2413 + 4076TIP3 OH231096 1.496 6.020 0.090 0.2049 0.6540 -0.4095 + 4076TIP3 H131097 1.473 6.102 0.134 -1.0423 0.4167 -0.5859 + 4076TIP3 H231098 1.461 6.030 0.001 1.1396 0.4201 -0.8112 + 4077TIP3 OH231099 2.452 4.580 7.871 1.0766 -0.6715 0.4143 + 4077TIP3 H131100 2.542 4.596 7.902 0.4551 0.0986 1.9424 + 4077TIP3 H231101 2.463 4.534 7.788 2.8921 -0.3323 0.4230 + 4078TIP3 OH231102 1.873 0.360 7.728 -0.0583 -0.2099 0.4445 + 4078TIP3 H131103 1.873 0.271 7.691 1.5949 -0.0149 -0.1013 + 4078TIP3 H231104 1.821 0.411 7.666 -0.4511 -0.6489 0.4013 + 4079TIP3 OH231105 4.317 2.209 9.827 0.0190 -0.0526 -0.1969 + 4079TIP3 H131106 4.337 2.130 9.777 -0.9602 0.0313 -0.7533 + 4079TIP3 H231107 4.242 2.185 9.882 1.0918 -0.1496 1.2669 + 4080TIP3 OH231108 3.651 6.106 7.527 -0.3296 -0.1022 0.0768 + 4080TIP3 H131109 3.649 6.180 7.467 1.5721 1.1267 1.4173 + 4080TIP3 H231110 3.643 6.144 7.614 -1.4701 -1.7038 0.7332 + 4081TIP3 OH231111 0.383 3.033 0.799 -0.3958 0.6863 -0.3022 + 4081TIP3 H131112 0.413 3.052 0.888 0.0694 1.0529 -0.5353 + 4081TIP3 H231113 0.385 2.938 0.793 -0.4893 0.6556 0.0993 + 4082TIP3 OH231114 5.692 3.905 1.906 0.3261 -0.5622 -0.1126 + 4082TIP3 H131115 5.673 3.981 1.962 -0.6145 -0.0446 -1.0923 + 4082TIP3 H231116 5.773 3.868 1.943 0.0312 0.0708 1.2434 + 4083TIP3 OH231117 5.104 0.209 0.272 -0.0617 0.7203 0.4376 + 4083TIP3 H131118 5.033 0.166 0.225 0.0309 1.2219 -0.1701 + 4083TIP3 H231119 5.160 0.246 0.204 0.7456 0.4006 0.9088 + 4084TIP3 OH231120 1.283 2.344 9.684 -0.2697 -0.3121 0.2460 + 4084TIP3 H131121 1.288 2.360 9.778 2.3224 0.3082 0.0749 + 4084TIP3 H231122 1.292 2.431 9.645 -2.7488 -0.3746 -0.6338 + 4085TIP3 OH231123 6.073 2.597 9.350 -0.5396 -0.0591 0.4386 + 4085TIP3 H131124 6.027 2.530 9.299 -0.8969 1.1525 -0.8813 + 4085TIP3 H231125 6.103 2.660 9.285 -3.3513 2.9940 1.8361 + 4086TIP3 OH231126 2.641 4.552 2.217 -0.2796 -0.4968 0.6506 + 4086TIP3 H131127 2.696 4.502 2.277 -0.4245 -0.6635 0.6439 + 4086TIP3 H231128 2.695 4.563 2.139 -0.7081 -1.7391 0.1588 + 4087TIP3 OH231129 0.979 5.326 0.495 1.1050 -0.2528 0.0378 + 4087TIP3 H131130 1.055 5.269 0.509 1.4502 0.6628 2.3305 + 4087TIP3 H231131 0.913 5.268 0.458 2.0730 -1.6907 0.4449 + 4088TIP3 OH231132 6.019 3.015 9.159 0.7806 0.0660 -0.0698 + 4088TIP3 H131133 5.930 2.981 9.165 0.3351 0.9832 -1.0446 + 4088TIP3 H231134 6.016 3.097 9.208 1.0841 0.1059 -0.1173 + 4089TIP3 OH231135 1.032 0.841 2.635 0.2924 -0.2921 0.3312 + 4089TIP3 H131136 1.050 0.787 2.559 1.6088 -0.3289 0.6421 + 4089TIP3 H231137 1.082 0.921 2.620 0.4448 -0.2369 1.0833 + 4090TIP3 OH231138 5.786 1.376 7.416 -0.0232 0.4339 0.3974 + 4090TIP3 H131139 5.856 1.441 7.405 -1.0480 1.3995 -0.6027 + 4090TIP3 H231140 5.752 1.361 7.328 -0.7748 -0.3673 0.8057 + 4091TIP3 OH231141 5.867 1.953 0.297 -0.3754 0.1695 0.3304 + 4091TIP3 H131142 5.929 2.023 0.320 -0.8139 0.0865 1.8580 + 4091TIP3 H231143 5.922 1.875 0.285 -0.1200 0.2155 1.1416 + 4092TIP3 OH231144 0.528 3.581 2.057 -0.0058 -0.0223 -0.0836 + 4092TIP3 H131145 0.564 3.654 2.108 -0.5732 -1.7848 3.1482 + 4092TIP3 H231146 0.591 3.510 2.068 -0.3044 -0.5750 -1.6860 + 4093TIP3 OH231147 6.388 3.162 8.884 -0.3578 0.1077 -0.1274 + 4093TIP3 H131148 6.461 3.132 8.830 -0.2075 -0.0411 0.1590 + 4093TIP3 H231149 6.355 3.240 8.838 0.0213 0.2141 -0.2197 + 4094TIP3 OH231150 6.664 0.165 2.014 -0.3320 0.0191 0.5278 + 4094TIP3 H131151 6.735 0.149 2.076 0.9082 1.4621 -0.4587 + 4094TIP3 H231152 6.587 0.176 2.070 0.3954 -0.5257 1.6948 + 4095TIP3 OH231153 3.524 3.267 8.713 0.1648 0.5749 -0.3858 + 4095TIP3 H131154 3.591 3.330 8.688 0.4535 0.9199 1.1456 + 4095TIP3 H231155 3.445 3.296 8.666 0.0672 2.6154 0.9115 + 4096TIP3 OH231156 3.088 5.583 7.328 0.2078 0.2563 -0.0374 + 4096TIP3 H131157 3.162 5.556 7.382 1.2345 2.8966 0.0061 + 4096TIP3 H231158 3.046 5.653 7.378 -1.7283 -0.4738 -0.5449 + 4097TIP3 OH231159 4.218 6.242 8.540 0.0026 -0.3652 -0.1822 + 4097TIP3 H131160 4.248 6.185 8.470 -2.0492 -0.5091 -1.0117 + 4097TIP3 H231161 4.182 6.319 8.496 -0.4571 -0.0195 0.7527 + 4098TIP3 OH231162 4.085 5.409 9.902 0.5761 -0.2780 0.1970 + 4098TIP3 H131163 4.035 5.485 9.872 1.4920 0.7290 1.1171 + 4098TIP3 H231164 4.084 5.349 9.827 -0.5297 0.4416 -0.4024 + 4099TIP3 OH231165 1.523 4.253 1.030 0.6061 0.3378 -0.3544 + 4099TIP3 H131166 1.471 4.326 0.997 0.6878 0.8770 0.6550 + 4099TIP3 H231167 1.548 4.280 1.118 1.6643 -0.3899 -0.4118 + 4100TIP3 OH231168 2.751 0.977 1.717 -0.0511 -0.1794 -0.6945 + 4100TIP3 H131169 2.765 1.069 1.693 -0.4351 0.3280 0.8799 + 4100TIP3 H231170 2.679 0.980 1.780 1.0578 -1.3563 0.7018 + 4101TIP3 OH231171 2.450 4.579 0.945 0.5701 0.0235 -0.2807 + 4101TIP3 H131172 2.443 4.485 0.930 0.1969 -0.0110 0.1114 + 4101TIP3 H231173 2.360 4.610 0.948 0.6489 0.1750 0.9663 + 4102TIP3 OH231174 1.579 5.794 7.445 -0.4702 0.0133 -0.1061 + 4102TIP3 H131175 1.650 5.857 7.435 -1.5269 1.2299 -0.2514 + 4102TIP3 H231176 1.569 5.756 7.359 0.6908 -0.9568 0.1656 + 4103TIP3 OH231177 4.766 1.414 0.231 -0.4145 -0.3408 0.2220 + 4103TIP3 H131178 4.830 1.460 0.285 -0.5588 1.0937 -0.7769 + 4103TIP3 H231179 4.691 1.402 0.288 -0.0966 0.0027 0.7176 + 4104TIP3 OH231180 3.673 6.086 2.765 -0.0174 0.3002 0.7716 + 4104TIP3 H131181 3.605 6.041 2.816 -1.1512 0.7177 -0.3445 + 4104TIP3 H231182 3.678 6.037 2.683 2.0595 -0.5896 1.3560 + 4105TIP3 OH231183 0.385 4.405 0.369 0.3046 0.1740 -0.5471 + 4105TIP3 H131184 0.352 4.492 0.345 1.8402 1.6481 2.1394 + 4105TIP3 H231185 0.477 4.406 0.346 0.7544 -0.0177 1.1119 + 4106TIP3 OH231186 4.717 0.292 9.468 -0.3675 0.2531 -0.0163 + 4106TIP3 H131187 4.808 0.291 9.437 -0.1284 0.9690 0.6321 + 4106TIP3 H231188 4.677 0.365 9.421 -0.5294 0.1171 -0.0884 + 4107TIP3 OH231189 5.919 3.018 1.911 0.0043 -0.6927 -0.6381 + 4107TIP3 H131190 5.913 2.932 1.869 1.6574 -1.7249 1.0738 + 4107TIP3 H231191 5.834 3.030 1.954 -0.2612 -1.4465 -0.9445 + 4108TIP3 OH231192 5.113 2.893 2.055 0.5636 0.1826 -0.2369 + 4108TIP3 H131193 5.094 2.809 2.096 -0.7817 0.0533 -1.0758 + 4108TIP3 H231194 5.051 2.954 2.095 0.6192 0.4822 -0.6009 + 4109TIP3 OH231195 1.858 4.593 0.366 0.4358 0.4606 -0.1968 + 4109TIP3 H131196 1.816 4.510 0.344 -0.8482 1.1544 -0.4737 + 4109TIP3 H231197 1.787 4.657 0.365 1.2392 1.4213 0.9079 + 4110TIP3 OH231198 4.617 0.306 2.569 0.4888 -0.5429 -1.1187 + 4110TIP3 H131199 4.634 0.219 2.604 -0.2177 0.0401 0.8516 + 4110TIP3 H231200 4.700 0.353 2.579 -0.2256 0.3435 2.3364 + 4111TIP3 OH231201 6.115 2.721 9.083 0.2218 -0.0125 -0.7536 + 4111TIP3 H131202 6.025 2.743 9.057 -0.3186 0.7198 1.5371 + 4111TIP3 H231203 6.164 2.801 9.067 -0.4816 1.0552 1.8860 + 4112TIP3 OH231204 4.779 2.558 7.808 -0.0663 -0.3838 0.3172 + 4112TIP3 H131205 4.759 2.466 7.825 -1.1301 0.2202 2.8595 + 4112TIP3 H231206 4.725 2.606 7.871 1.8175 1.9054 0.3412 + 4113TIP3 OH231207 1.292 4.147 1.171 0.4137 -0.4403 0.2560 + 4113TIP3 H131208 1.383 4.165 1.149 0.5616 0.0609 1.2292 + 4113TIP3 H231209 1.296 4.078 1.237 0.0983 -0.3487 0.3762 + 4114TIP3 OH231210 5.749 1.608 7.616 -0.1056 -0.2971 -0.2517 + 4114TIP3 H131211 5.813 1.652 7.672 1.2704 0.5168 -2.3332 + 4114TIP3 H231212 5.802 1.564 7.550 -1.6392 -1.8443 -0.5205 + 4115TIP3 OH231213 5.588 6.399 8.090 -0.1973 -0.3111 -0.0454 + 4115TIP3 H131214 5.524 6.413 8.160 -0.1792 -0.2902 -0.0330 + 4115TIP3 H231215 5.623 6.312 8.107 -0.9663 -0.7530 -0.6499 + 4116TIP3 OH231216 2.916 0.956 8.323 -0.3027 -0.2462 0.0695 + 4116TIP3 H131217 2.861 1.005 8.262 -0.4859 -0.1768 0.2920 + 4116TIP3 H231218 2.989 0.925 8.269 -0.7855 -0.7124 -0.3216 + 4117TIP3 OH231219 5.114 0.461 2.232 -0.1843 -0.2752 -0.0073 + 4117TIP3 H131220 5.081 0.371 2.238 -0.6169 -0.0940 0.4364 + 4117TIP3 H231221 5.207 0.454 2.255 -0.2687 -0.5787 0.2585 + 4118TIP3 OH231222 1.029 6.057 8.053 0.0532 0.0737 0.2016 + 4118TIP3 H131223 1.114 6.019 8.072 0.9639 3.0502 3.0470 + 4118TIP3 H231224 1.045 6.120 7.983 -0.4313 -1.1652 -1.0716 + 4119TIP3 OH231225 5.071 5.134 9.553 -0.7896 0.1720 0.0766 + 4119TIP3 H131226 5.059 5.041 9.534 -1.2790 0.3386 -0.4403 + 4119TIP3 H231227 5.140 5.162 9.493 -0.3059 0.0412 0.5600 + 4120TIP3 OH231228 1.487 6.479 2.050 0.1697 0.2711 0.1679 + 4120TIP3 H131229 1.569 6.515 2.083 -0.0331 0.7694 0.1440 + 4120TIP3 H231230 1.427 6.483 2.124 -0.1969 1.1028 -0.1617 + 4121TIP3 OH231231 5.414 6.089 0.778 0.1460 -0.1935 0.6784 + 4121TIP3 H131232 5.413 6.151 0.851 0.5426 -0.2103 0.6994 + 4121TIP3 H231233 5.392 6.005 0.818 -0.5829 -0.0363 0.6179 + 4122TIP3 OH231234 2.242 6.404 8.438 -0.5980 -0.5154 0.2631 + 4122TIP3 H131235 2.328 6.405 8.397 -1.2655 0.0983 -1.2118 + 4122TIP3 H231236 2.249 6.339 8.508 1.2408 0.0040 0.6223 + 4123TIP3 OH231237 5.753 3.789 3.128 -0.5474 -0.4253 -0.2375 + 4123TIP3 H131238 5.837 3.822 3.159 -1.7736 0.7557 2.0877 + 4123TIP3 H231239 5.775 3.707 3.084 1.8765 0.1587 -0.2557 + 4124TIP3 OH231240 1.846 0.097 2.410 0.5361 -0.0214 0.2696 + 4124TIP3 H131241 1.810 0.010 2.399 2.0191 -0.6582 0.1442 + 4124TIP3 H231242 1.863 0.105 2.504 1.0501 -0.1468 0.1895 + 4125TIP3 OH231243 1.243 4.103 8.605 -0.1332 -0.4172 -0.2837 + 4125TIP3 H131244 1.300 4.140 8.672 -0.8284 -0.7662 0.5251 + 4125TIP3 H231245 1.247 4.165 8.533 0.6946 -0.0748 0.0429 + 4126TIP3 OH231246 3.639 3.221 1.153 0.0750 0.1641 -0.6693 + 4126TIP3 H131247 3.680 3.249 1.234 -0.8354 0.2752 -0.2314 + 4126TIP3 H231248 3.586 3.144 1.177 -0.2616 0.2391 -1.1316 + 4127TIP3 OH231249 5.067 6.455 2.063 -0.0887 -0.1299 0.0654 + 4127TIP3 H131250 5.075 6.367 2.027 2.8603 0.3652 -0.7769 + 4127TIP3 H231251 5.087 6.445 2.156 0.6297 -0.3071 -0.1060 + 4128TIP3 OH231252 3.042 3.733 0.564 -0.0326 -0.1355 0.5314 + 4128TIP3 H131253 3.031 3.699 0.653 -1.9068 0.7477 0.6690 + 4128TIP3 H231254 3.095 3.666 0.520 1.3845 -0.3574 2.4075 + 4129TIP3 OH231255 2.609 2.084 9.762 0.2975 -1.2750 -0.2418 + 4129TIP3 H131256 2.646 2.056 9.846 -0.2636 1.1020 0.8945 + 4129TIP3 H231257 2.527 2.128 9.786 -0.2378 -1.1623 -2.1245 + 4130TIP3 OH231258 2.280 4.995 8.392 -0.1912 -0.0768 0.3070 + 4130TIP3 H131259 2.220 4.929 8.357 -1.4254 -0.2703 2.6083 + 4130TIP3 H231260 2.234 5.078 8.382 0.1381 0.0803 0.0511 + 4131TIP3 OH231261 4.532 6.269 7.941 -0.1953 0.0765 -0.2243 + 4131TIP3 H131262 4.498 6.299 8.026 -0.7355 0.4300 -0.5587 + 4131TIP3 H231263 4.502 6.178 7.935 2.0994 -0.8473 1.1396 + 4132TIP3 OH231264 4.954 3.358 2.105 -0.0573 -0.0438 0.4805 + 4132TIP3 H131265 5.038 3.341 2.061 1.0121 1.3018 1.8902 + 4132TIP3 H231266 4.934 3.449 2.084 1.3480 1.2283 3.9170 + 4133TIP3 OH231267 0.511 4.759 2.448 -0.1073 -0.4824 -0.1932 + 4133TIP3 H131268 0.458 4.680 2.439 -2.5764 0.8983 0.9667 + 4133TIP3 H231269 0.449 4.825 2.480 2.0200 1.7111 -0.3308 + 4134TIP3 OH231270 2.979 4.306 9.709 -0.7657 -0.3591 -0.2485 + 4134TIP3 H131271 2.985 4.393 9.669 1.8014 1.1881 3.0284 + 4134TIP3 H231272 3.055 4.258 9.674 -0.8534 -0.4600 -0.3007 + 4135TIP3 OH231273 4.294 4.788 1.356 0.6806 0.6441 -0.2925 + 4135TIP3 H131274 4.336 4.764 1.438 0.1774 0.7486 -0.0031 + 4135TIP3 H231275 4.333 4.728 1.291 0.7859 0.2936 0.0902 + 4136TIP3 OH231276 4.110 2.233 0.655 -0.1712 -0.2329 0.7992 + 4136TIP3 H131277 4.076 2.156 0.610 -0.5704 1.0002 -1.1807 + 4136TIP3 H231278 4.032 2.283 0.680 0.0725 0.4805 0.2026 + 4137TIP3 OH231279 6.233 6.641 9.407 0.8304 -0.5442 -0.2276 + 4137TIP3 H131280 6.323 6.673 9.410 -0.3725 3.3218 -0.2173 + 4137TIP3 H231281 6.214 6.634 9.313 1.2920 -2.2254 -0.2450 + 4138TIP3 OH231282 3.572 2.306 9.339 0.3233 -0.6213 -0.1537 + 4138TIP3 H131283 3.507 2.375 9.324 2.0585 1.0564 -0.3417 + 4138TIP3 H231284 3.576 2.259 9.256 0.6667 0.4639 -0.7757 + 4139TIP3 OH231285 3.902 5.295 1.823 -0.1799 -0.0181 -0.6044 + 4139TIP3 H131286 3.937 5.243 1.896 -0.1826 -0.1985 -0.7307 + 4139TIP3 H231287 3.968 5.285 1.753 -0.2452 0.0391 -0.6740 + 4140TIP3 OH231288 0.817 1.264 0.655 0.0415 -0.7717 0.1644 + 4140TIP3 H131289 0.771 1.310 0.584 -1.5370 -2.5305 -0.0349 + 4140TIP3 H231290 0.757 1.270 0.730 0.7602 -0.7218 0.7443 + 4141TIP3 OH231291 4.204 5.506 3.064 0.5462 -0.2430 -0.0003 + 4141TIP3 H131292 4.205 5.602 3.058 0.4738 -0.1517 1.1634 + 4141TIP3 H231293 4.117 5.481 3.033 0.5346 0.0718 -0.2251 + 4142TIP3 OH231294 0.683 0.181 8.185 0.0305 -0.1151 0.4781 + 4142TIP3 H131295 0.636 0.248 8.136 -0.4639 -0.0254 1.0667 + 4142TIP3 H231296 0.728 0.129 8.118 0.3358 0.7334 0.0101 + 4143TIP3 OH231297 0.018 0.709 7.759 0.2597 0.8864 0.5336 + 4143TIP3 H131298 0.079 0.763 7.710 -0.0259 1.3417 0.6746 + 4143TIP3 H231299 0.061 0.694 7.843 -0.0816 1.7162 0.8611 + 4144TIP3 OH231300 4.429 0.065 7.248 0.1609 0.9552 0.1136 + 4144TIP3 H131301 4.424 0.062 7.344 -0.4967 0.2135 0.0720 + 4144TIP3 H231302 4.513 0.106 7.229 0.5773 0.5489 1.0130 + 4145TIP3 OH231303 5.734 0.542 7.335 0.1612 0.6345 0.1106 + 4145TIP3 H131304 5.811 0.586 7.299 0.9376 0.0263 0.9640 + 4145TIP3 H231305 5.723 0.464 7.280 -0.6634 1.4114 -0.8376 + 4146TIP3 OH231306 5.681 2.653 7.891 0.3162 0.0250 0.2900 + 4146TIP3 H131307 5.706 2.660 7.983 0.6617 0.1118 0.1937 + 4146TIP3 H231308 5.763 2.666 7.844 -0.0857 1.3438 -0.0768 + 4147TIP3 OH231309 1.670 1.796 8.027 0.1107 0.3682 -0.0699 + 4147TIP3 H131310 1.764 1.813 8.023 0.1167 0.3391 -0.0434 + 4147TIP3 H231311 1.632 1.860 7.966 0.2281 -0.2484 -0.8040 + 4148TIP3 OH231312 0.149 6.225 6.865 0.1398 0.2832 0.7020 + 4148TIP3 H131313 0.234 6.268 6.860 -0.1568 0.9629 1.2474 + 4148TIP3 H231314 0.136 6.185 6.779 1.1635 -0.1371 0.7391 + 4149TIP3 OH231315 2.056 2.251 9.415 0.5146 -0.3467 0.6660 + 4149TIP3 H131316 2.135 2.198 9.409 0.9507 0.3627 -0.0116 + 4149TIP3 H231317 2.087 2.337 9.442 0.1997 0.4158 -1.2749 + 4150TIP3 OH231318 3.789 1.844 1.239 -0.2576 -0.1005 0.2798 + 4150TIP3 H131319 3.729 1.906 1.197 0.9938 1.2786 0.4513 + 4150TIP3 H231320 3.770 1.852 1.333 -0.0609 0.0932 0.3062 + 4151TIP3 OH231321 4.392 4.012 2.641 0.1655 -0.6352 0.1406 + 4151TIP3 H131322 4.437 4.090 2.673 -0.0595 -0.3046 -0.3295 + 4151TIP3 H231323 4.367 3.964 2.720 -2.9437 1.5696 0.6951 + 4152TIP3 OH231324 0.994 1.542 1.516 0.2079 0.0835 0.0872 + 4152TIP3 H131325 0.941 1.597 1.574 1.5811 0.2172 1.2669 + 4152TIP3 H231326 0.932 1.480 1.477 -0.9912 1.0040 0.4826 + 4153TIP3 OH231327 1.644 2.648 9.013 0.2996 0.3219 -0.1252 + 4153TIP3 H131328 1.548 2.649 9.022 0.3038 3.6785 0.8150 + 4153TIP3 H231329 1.664 2.728 8.966 2.6290 -0.9931 -1.5124 + 4154TIP3 OH231330 2.625 4.573 2.612 0.0144 0.0931 -0.7400 + 4154TIP3 H131331 2.614 4.549 2.704 -0.4851 -0.9030 -1.0397 + 4154TIP3 H231332 2.718 4.595 2.604 0.2753 -0.7564 -0.2010 + 4155TIP3 OH231333 2.976 5.932 9.147 0.0304 0.4545 -0.3659 + 4155TIP3 H131334 3.043 5.904 9.084 -0.4127 0.3860 -0.8110 + 4155TIP3 H231335 2.893 5.910 9.105 -0.2604 -0.3726 0.6043 + 4156TIP3 OH231336 2.601 5.708 8.290 0.0972 0.4211 -0.3876 + 4156TIP3 H131337 2.595 5.662 8.207 -0.0621 -0.8498 0.3056 + 4156TIP3 H231338 2.667 5.660 8.340 -1.4263 -0.2659 1.0742 + 4157TIP3 OH231339 2.097 2.445 7.967 0.3172 -0.0444 0.3697 + 4157TIP3 H131340 2.021 2.503 7.961 0.0679 -0.5253 -2.1727 + 4157TIP3 H231341 2.140 2.452 7.882 -0.6535 -4.7667 -0.8052 + 4158TIP3 OH231342 6.700 2.200 7.794 -0.0033 0.5573 0.4834 + 4158TIP3 H131343 6.624 2.221 7.849 -0.1519 -0.1000 0.5327 + 4158TIP3 H231344 6.725 2.112 7.820 -1.5164 -0.7480 -2.0733 + 4159TIP3 OH231345 5.892 5.878 1.957 0.2542 -1.0401 0.0186 + 4159TIP3 H131346 5.870 5.819 2.029 1.9109 -2.1255 -0.3239 + 4159TIP3 H231347 5.853 5.962 1.982 0.1571 -1.5888 1.8057 + 4160TIP3 OH231348 4.549 1.064 1.453 0.0187 0.2300 0.0829 + 4160TIP3 H131349 4.578 1.049 1.543 -1.1308 -0.8988 0.2820 + 4160TIP3 H231350 4.617 1.120 1.416 0.8883 0.1171 1.4260 + 4161TIP3 OH231351 3.620 4.695 1.288 -1.0182 0.5586 0.5825 + 4161TIP3 H131352 3.579 4.626 1.237 -0.9329 0.1761 1.0227 + 4161TIP3 H231353 3.681 4.649 1.346 1.0758 1.1880 -1.0011 + 4162TIP3 OH231354 4.011 3.685 1.854 -0.5803 -0.0844 0.3240 + 4162TIP3 H131355 3.943 3.627 1.889 0.8863 -2.3766 -0.4050 + 4162TIP3 H231356 3.966 3.735 1.785 -1.7866 -0.7303 0.6143 + 4163TIP3 OH231357 3.650 2.558 1.051 0.3684 0.4013 -0.3047 + 4163TIP3 H131358 3.682 2.641 1.085 0.3006 0.2238 0.2057 + 4163TIP3 H231359 3.575 2.582 0.996 1.0686 0.7718 -1.1181 + 4164TIP3 OH231360 3.860 0.558 0.824 -0.3018 -0.1768 -0.4633 + 4164TIP3 H131361 3.862 0.492 0.893 -1.0852 -1.3637 -1.5449 + 4164TIP3 H231362 3.949 0.560 0.789 0.2369 0.7956 0.8689 + 4165TIP3 OH231363 0.612 0.913 8.144 0.1103 0.3510 0.0561 + 4165TIP3 H131364 0.526 0.952 8.128 -0.5086 -0.6482 0.8052 + 4165TIP3 H231365 0.630 0.862 8.065 -0.4401 -0.1972 0.2700 + 4166TIP3 OH231366 1.716 4.358 0.361 -0.6717 0.1042 -0.4507 + 4166TIP3 H131367 1.724 4.264 0.342 2.4573 0.7702 -3.6061 + 4166TIP3 H231368 1.632 4.383 0.322 -2.0314 -1.4584 1.3138 + 4167TIP3 OH231369 0.383 6.651 2.846 0.0251 0.0692 0.5814 + 4167TIP3 H131370 0.347 6.613 2.766 -0.8516 -0.3585 1.1662 + 4167TIP3 H231371 0.376 6.581 2.911 0.8138 0.3809 1.0210 + 4168TIP3 OH231372 1.130 1.902 1.610 0.1911 -0.2596 0.0378 + 4168TIP3 H131373 1.146 1.850 1.689 -1.1636 0.9553 1.1851 + 4168TIP3 H231374 1.207 1.888 1.555 1.1495 -1.2014 1.5544 + 4169TIP3 OH231375 2.441 3.002 1.906 0.2887 0.4575 -0.5951 + 4169TIP3 H131376 2.502 2.929 1.906 -0.5748 -0.2822 -0.6769 + 4169TIP3 H231377 2.411 3.008 1.815 -0.1508 0.4789 -0.4505 + 4170TIP3 OH231378 2.914 1.380 7.458 -0.2238 -0.5127 -0.5075 + 4170TIP3 H131379 2.882 1.393 7.369 -0.6076 -2.2265 -0.6425 + 4170TIP3 H231380 2.975 1.307 7.452 -0.5704 -0.9195 0.6976 + 4171TIP3 OH231381 2.051 3.614 1.135 0.1476 -0.0038 -0.4580 + 4171TIP3 H131382 2.035 3.614 1.229 1.1409 -1.0225 -0.2658 + 4171TIP3 H231383 2.025 3.527 1.106 2.2827 -0.6324 -0.6439 + 4172TIP3 OH231384 0.058 1.471 8.802 -0.0577 0.2369 0.2163 + 4172TIP3 H131385 0.054 1.443 8.893 0.7875 -1.5827 -0.2467 + 4172TIP3 H231386 -0.021 1.433 8.762 -0.1068 0.5029 0.0576 + 4173TIP3 OH231387 5.386 1.341 7.208 -0.3185 -0.2455 0.0974 + 4173TIP3 H131388 5.344 1.427 7.217 -0.6092 -0.2186 -1.2802 + 4173TIP3 H231389 5.322 1.280 7.245 -1.4909 -0.1686 -1.6705 + 4174TIP3 OH231390 3.077 4.146 2.185 -0.0822 0.2863 -0.4349 + 4174TIP3 H131391 3.040 4.167 2.099 -0.7629 -0.3033 -0.2913 + 4174TIP3 H231392 3.083 4.050 2.186 0.4590 0.3189 -0.0437 + 4175TIP3 OH231393 1.813 2.868 0.464 0.1218 0.2863 -0.1948 + 4175TIP3 H131394 1.906 2.891 0.466 0.7179 -1.7927 2.4741 + 4175TIP3 H231395 1.772 2.928 0.526 0.1317 -0.2964 0.3846 + 4176TIP3 OH231396 4.141 3.263 2.804 -0.5714 0.2404 -0.0224 + 4176TIP3 H131397 4.213 3.319 2.832 -0.2449 -0.5935 0.8505 + 4176TIP3 H231398 4.110 3.222 2.884 0.7665 -2.6708 -0.8590 + 4177TIP3 OH231399 3.155 0.118 0.677 0.2428 0.1928 -0.1715 + 4177TIP3 H131400 3.163 0.155 0.589 1.6267 1.9191 0.6278 + 4177TIP3 H231401 3.060 0.113 0.692 -0.0030 0.6767 -1.4282 + 4178TIP3 OH231402 6.052 0.666 7.990 0.3411 0.6351 0.5730 + 4178TIP3 H131403 6.009 0.731 7.933 -0.5263 0.0757 0.5650 + 4178TIP3 H231404 6.122 0.714 8.032 2.5677 0.5633 -2.6896 + 4179TIP3 OH231405 1.376 5.615 9.247 0.2567 0.2795 0.7950 + 4179TIP3 H131406 1.407 5.531 9.213 0.2958 1.0413 -1.1831 + 4179TIP3 H231407 1.284 5.619 9.221 -0.0040 0.4635 1.7091 + 4180TIP3 OH231408 0.584 6.599 8.915 0.4722 0.1275 0.1207 + 4180TIP3 H131409 0.629 6.514 8.920 0.4778 0.1924 1.3511 + 4180TIP3 H231410 0.549 6.602 8.826 -0.5867 -1.7082 0.4275 + 4181TIP3 OH231411 3.072 0.804 2.616 0.1571 -0.2970 -0.5426 + 4181TIP3 H131412 3.122 0.821 2.537 0.1933 1.8086 -0.1216 + 4181TIP3 H231413 3.057 0.710 2.615 0.9792 -0.4542 -2.5423 + 4182TIP3 OH231414 2.538 0.883 9.666 -0.1317 -0.5096 -0.3443 + 4182TIP3 H131415 2.531 0.975 9.691 -0.6872 -0.0951 -1.8903 + 4182TIP3 H231416 2.461 0.867 9.612 0.3163 -1.6982 -0.6700 + 4183TIP3 OH231417 3.091 6.554 1.871 -0.3764 -0.0455 -0.3955 + 4183TIP3 H131418 3.186 6.559 1.877 -0.3369 -0.6244 -0.4880 + 4183TIP3 H231419 3.064 6.514 1.954 -0.5515 0.2205 -0.3214 + 4184TIP3 OH231420 1.066 4.673 1.309 -0.7837 0.5176 0.1829 + 4184TIP3 H131421 1.070 4.742 1.242 -0.4366 0.1772 -0.1571 + 4184TIP3 H231422 0.976 4.641 1.305 -1.0996 1.3240 0.7303 + 4185TIP3 OH231423 3.167 0.743 9.801 -0.3094 -0.5012 0.7602 + 4185TIP3 H131424 3.095 0.683 9.780 -0.4005 -0.3725 0.7049 + 4185TIP3 H231425 3.158 0.759 9.894 -0.4672 -0.3355 0.7166 + 4186TIP3 OH231426 6.389 4.137 0.936 0.4371 0.0356 0.1017 + 4186TIP3 H131427 6.348 4.128 1.022 -0.2453 0.3749 -0.1794 + 4186TIP3 H231428 6.467 4.191 0.952 0.8567 -0.7273 0.6610 + 4187TIP3 OH231429 6.651 3.800 7.364 -0.6065 0.1175 -0.1793 + 4187TIP3 H131430 6.572 3.769 7.320 -1.0228 0.4292 0.3254 + 4187TIP3 H231431 6.639 3.895 7.369 -0.9811 0.0117 1.3514 + 4188TIP3 OH231432 3.053 6.080 8.504 -0.2003 0.1581 -0.0236 + 4188TIP3 H131433 3.041 6.077 8.409 0.1210 -0.2145 -0.0566 + 4188TIP3 H231434 3.093 5.995 8.525 -0.5004 0.1387 0.4756 + 4189TIP3 OH231435 4.053 5.613 0.250 0.1986 -0.0586 0.4666 + 4189TIP3 H131436 4.134 5.570 0.277 -0.7974 -1.4685 1.3376 + 4189TIP3 H231437 4.045 5.688 0.309 1.0882 0.3855 0.0540 + 4190TIP3 OH231438 4.747 6.193 8.296 -0.5896 -0.4397 0.2970 + 4190TIP3 H131439 4.828 6.150 8.268 0.0359 -0.1610 1.5677 + 4190TIP3 H231440 4.678 6.148 8.248 0.2951 -0.9116 -0.5662 + 4191TIP3 OH231441 1.085 6.263 2.421 0.4656 -0.1694 -0.5273 + 4191TIP3 H131442 1.047 6.235 2.504 1.5522 -1.1209 -0.3242 + 4191TIP3 H231443 1.130 6.345 2.441 2.4740 -1.4092 0.3654 + 4192TIP3 OH231444 3.911 1.435 1.874 -0.2679 0.1341 0.0117 + 4192TIP3 H131445 3.911 1.354 1.925 -1.7633 -0.3540 -0.6975 + 4192TIP3 H231446 3.953 1.411 1.792 0.1477 0.3348 0.1651 + 4193TIP3 OH231447 5.045 3.624 2.369 0.1589 0.6896 -0.2769 + 4193TIP3 H131448 5.069 3.604 2.460 -1.1651 1.1039 0.1873 + 4193TIP3 H231449 4.954 3.655 2.374 0.0305 0.6331 -1.7605 + 4194TIP3 OH231450 5.870 6.281 8.881 0.1119 -0.5727 0.4215 + 4194TIP3 H131451 5.927 6.333 8.938 2.0376 -1.5760 -0.5134 + 4194TIP3 H231452 5.881 6.319 8.794 -1.0971 -0.4601 0.2900 + 4195TIP3 OH231453 1.365 2.345 0.276 0.0238 0.4918 -0.1628 + 4195TIP3 H131454 1.363 2.440 0.266 1.1048 0.3232 -2.5304 + 4195TIP3 H231455 1.458 2.322 0.275 -0.1510 -0.5151 1.8093 + 4196TIP3 OH231456 0.371 3.254 8.973 0.1622 -0.7718 0.0296 + 4196TIP3 H131457 0.355 3.174 9.023 -3.1693 -0.3413 -0.1046 + 4196TIP3 H231458 0.314 3.320 9.014 2.1704 1.3419 -0.3828 + 4197TIP3 OH231459 1.033 3.543 0.317 -0.0908 -0.1968 -0.0325 + 4197TIP3 H131460 0.974 3.615 0.339 0.9928 0.4624 0.7975 + 4197TIP3 H231461 1.047 3.498 0.401 1.7159 0.5381 0.0987 + 4198TIP3 OH231462 6.406 1.989 1.745 0.3227 0.8250 0.0125 + 4198TIP3 H131463 6.417 1.940 1.663 0.1821 1.4607 -0.3953 + 4198TIP3 H231464 6.320 1.961 1.778 1.4507 -1.3730 1.2992 + 4199TIP3 OH231465 1.240 6.506 8.813 -0.3867 -0.4802 -0.3279 + 4199TIP3 H131466 1.279 6.537 8.731 -1.9315 1.6870 -0.3312 + 4199TIP3 H231467 1.312 6.507 8.876 0.0167 1.5084 -0.7758 + 4200TIP3 OH231468 1.858 0.364 9.580 -0.0768 -0.4977 0.0719 + 4200TIP3 H131469 1.945 0.326 9.563 0.3778 0.5868 -0.0862 + 4200TIP3 H231470 1.845 0.427 9.510 -1.1201 -0.8227 -0.0474 + 4201TIP3 OH231471 3.407 3.310 8.119 0.0761 0.0531 -0.1588 + 4201TIP3 H131472 3.318 3.346 8.123 0.1939 0.4546 -0.8980 + 4201TIP3 H231473 3.464 3.387 8.114 0.4902 -0.1982 0.5967 + 4202TIP3 OH231474 1.648 0.145 8.526 -0.5254 0.7329 -0.3217 + 4202TIP3 H131475 1.683 0.058 8.548 0.4714 1.0254 -0.7234 + 4202TIP3 H231476 1.575 0.157 8.587 -0.3888 -0.1979 0.0402 + 4203TIP3 OH231477 2.518 0.299 1.516 0.1378 -0.2553 -0.5126 + 4203TIP3 H131478 2.429 0.268 1.501 -0.4378 1.4939 -0.8445 + 4203TIP3 H231479 2.549 0.247 1.591 -2.2815 1.1996 1.6632 + 4204TIP3 OH231480 6.297 3.190 2.189 0.2193 0.1277 0.6711 + 4204TIP3 H131481 6.207 3.166 2.210 0.4198 -1.3039 -0.0154 + 4204TIP3 H231482 6.290 3.263 2.128 -0.4380 0.6816 1.3840 + 4205TIP3 OH231483 6.467 5.569 9.707 -0.3425 -0.4078 0.7988 + 4205TIP3 H131484 6.398 5.503 9.697 0.2221 -0.8022 -0.9714 + 4205TIP3 H231485 6.421 5.651 9.723 -1.1742 -0.8439 0.6600 + 4206TIP3 OH231486 2.450 2.667 2.882 0.2320 0.0930 -0.1780 + 4206TIP3 H131487 2.542 2.657 2.905 -0.1000 1.6856 2.2019 + 4206TIP3 H231488 2.402 2.651 2.964 -1.6175 -0.5387 -1.3149 + 4207TIP3 OH231489 2.131 4.769 8.207 0.2599 0.3932 0.2091 + 4207TIP3 H131490 2.088 4.730 8.283 0.5450 -1.0110 -0.3176 + 4207TIP3 H231491 2.074 4.841 8.181 0.5436 1.4161 2.1893 + 4208TIP3 OH231492 0.176 3.653 1.118 -0.5424 0.1005 -0.3876 + 4208TIP3 H131493 0.250 3.707 1.090 -1.0124 0.8594 -0.1997 + 4208TIP3 H231494 0.100 3.711 1.111 -1.3954 -1.1533 -2.1787 + 4209TIP3 OH231495 1.897 3.175 9.206 -0.3136 0.6879 0.7318 + 4209TIP3 H131496 1.862 3.143 9.124 -0.1519 -1.0879 1.3119 + 4209TIP3 H231497 1.991 3.186 9.190 -0.4068 1.1028 0.4631 + 4210TIP3 OH231498 3.074 1.938 8.396 -0.2968 0.5314 0.9452 + 4210TIP3 H131499 3.030 1.960 8.314 1.3193 -0.2112 -0.1815 + 4210TIP3 H231500 3.143 1.878 8.370 0.7795 0.9239 2.7511 + 4211TIP3 OH231501 6.300 5.425 8.221 0.4390 -0.0820 0.2657 + 4211TIP3 H131502 6.372 5.373 8.184 -0.4775 -0.9300 -0.3860 + 4211TIP3 H231503 6.297 5.504 8.167 2.9481 1.5779 2.3126 + 4212TIP3 OH231504 4.507 1.118 8.817 -0.0677 0.1699 -0.5075 + 4212TIP3 H131505 4.530 1.205 8.849 -2.3173 -0.2888 2.9318 + 4212TIP3 H231506 4.578 1.062 8.851 0.0134 0.3107 -0.4422 + 4213TIP3 OH231507 2.796 6.540 1.902 0.3701 -0.5991 -0.8422 + 4213TIP3 H131508 2.847 6.541 1.983 -1.3132 0.4814 0.2589 + 4213TIP3 H231509 2.812 6.625 1.862 1.0382 -1.0544 -1.5874 + 4214TIP3 OH231510 0.791 2.954 9.496 0.0399 0.2052 -0.1918 + 4214TIP3 H131511 0.695 2.959 9.492 -0.1314 -2.2004 -1.2645 + 4214TIP3 H231512 0.809 2.903 9.575 0.2638 -1.3003 -1.1791 + 4215TIP3 OH231513 1.738 1.228 9.982 -0.4077 -0.3417 0.5494 + 4215TIP3 H131514 1.790 1.245 9.904 -0.8381 -0.9735 0.1126 + 4215TIP3 H231515 1.700 1.313 10.005 1.2249 0.2444 1.2008 + 4216TIP3 OH231516 2.165 3.216 3.199 -0.0824 0.5815 -0.6708 + 4216TIP3 H131517 2.107 3.143 3.222 0.6457 -0.0214 -0.7160 + 4216TIP3 H231518 2.144 3.235 3.107 1.5118 -1.3161 -1.4954 + 4217TIP3 OH231519 5.223 0.152 6.738 0.2166 -0.3747 -0.1289 + 4217TIP3 H131520 5.301 0.176 6.687 1.9506 -1.7675 1.6822 + 4217TIP3 H231521 5.195 0.235 6.777 2.1901 -0.1184 0.9140 + 4218TIP3 OH231522 5.078 2.235 0.957 0.1644 -0.0392 -0.1157 + 4218TIP3 H131523 5.052 2.320 0.992 0.9061 -0.2686 1.0178 + 4218TIP3 H231524 5.001 2.206 0.907 -0.8998 0.3491 1.2371 + 4219TIP3 OH231525 0.889 4.418 0.109 0.2681 -0.2124 0.9252 + 4219TIP3 H131526 0.813 4.361 0.095 0.1036 0.1816 0.1952 + 4219TIP3 H231527 0.938 4.375 0.180 -0.1983 -0.9064 0.8363 + 4220TIP3 OH231528 1.548 6.646 9.376 0.3433 -0.1662 -0.0649 + 4220TIP3 H131529 1.629 6.696 9.372 -0.4960 1.2462 -0.2581 + 4220TIP3 H231530 1.490 6.688 9.313 0.0558 -2.3371 -1.3555 + 4221TIP3 OH231531 4.589 4.657 6.397 -0.6817 0.3619 0.3445 + 4221TIP3 H131532 4.549 4.727 6.346 0.5167 1.5235 0.9280 + 4221TIP3 H231533 4.591 4.581 6.338 -2.7813 0.5368 -0.0144 + 4222TIP3 OH231534 6.680 3.670 0.030 -0.0298 -0.4743 -0.1933 + 4222TIP3 H131535 6.710 3.586 -0.004 3.1805 -1.2753 3.9151 + 4222TIP3 H231536 6.741 3.734 -0.007 0.6887 -0.7167 0.5470 + 4223TIP3 OH231537 5.990 5.283 9.796 0.3037 0.3688 -0.2763 + 4223TIP3 H131538 6.022 5.215 9.737 1.9692 0.8737 0.0038 + 4223TIP3 H231539 5.904 5.307 9.760 0.5080 -0.5668 -1.4555 + 4224TIP3 OH231540 4.499 4.343 0.156 -0.1786 0.7909 0.3089 + 4224TIP3 H131541 4.518 4.383 0.240 0.0863 0.1422 0.5635 + 4224TIP3 H231542 4.453 4.262 0.178 -2.5325 1.8645 -0.2399 + 4225TIP3 OH231543 2.314 5.424 0.690 -0.5173 -0.2883 0.5090 + 4225TIP3 H131544 2.293 5.395 0.779 2.6770 -2.3779 0.7305 + 4225TIP3 H231545 2.375 5.496 0.702 2.1504 -2.3444 0.2015 + 4226TIP3 OH231546 5.770 4.559 7.827 0.4835 0.2472 -0.3560 + 4226TIP3 H131547 5.721 4.483 7.795 -0.1554 0.3802 0.2882 + 4226TIP3 H231548 5.781 4.615 7.750 2.5637 -1.2966 -1.2943 + 4227TIP3 OH231549 5.185 0.780 9.980 -0.4851 -0.3122 -0.3440 + 4227TIP3 H131550 5.141 0.847 10.033 0.8051 0.8779 -0.7159 + 4227TIP3 H231551 5.265 0.761 10.028 0.0086 -0.2675 -1.1483 + 4228TIP3 OH231552 5.631 1.768 9.760 0.3017 -0.0165 0.1669 + 4228TIP3 H131553 5.578 1.847 9.770 0.3790 0.2594 -1.3171 + 4228TIP3 H231554 5.634 1.729 9.847 -0.5173 1.1211 0.7236 + 4229TIP3 OH231555 1.680 5.894 9.180 0.0595 0.5194 -0.1807 + 4229TIP3 H131556 1.768 5.930 9.184 -0.1723 1.1005 -0.1714 + 4229TIP3 H231557 1.660 5.871 9.271 0.6854 -0.8336 -0.3676 + 4230TIP3 OH231558 6.340 6.344 1.556 -0.0877 0.0083 -0.3132 + 4230TIP3 H131559 6.261 6.307 1.595 -0.4728 -0.0761 -1.1442 + 4230TIP3 H231560 6.376 6.401 1.623 0.1244 -1.3342 0.7376 + 4231TIP3 OH231561 0.083 2.449 1.546 -0.2767 -0.0741 -0.2490 + 4231TIP3 H131562 0.029 2.484 1.475 -1.0371 1.4753 1.0364 + 4231TIP3 H231563 0.028 2.383 1.588 0.6646 -1.9699 -1.8515 + 4232TIP3 OH231564 0.307 1.932 7.405 -0.2231 -0.3606 -0.3196 + 4232TIP3 H131565 0.326 1.992 7.333 -1.9560 1.0906 0.3395 + 4232TIP3 H231566 0.276 1.852 7.363 -3.2672 1.1651 -1.3327 + 4233TIP3 OH231567 5.765 4.655 7.189 -0.3055 -0.5059 0.0665 + 4233TIP3 H131568 5.737 4.729 7.243 -0.0080 -1.0947 1.0499 + 4233TIP3 H231569 5.696 4.646 7.123 0.4238 1.6561 -1.1144 + 4234TIP3 OH231570 1.196 0.019 1.850 0.4120 0.1635 -0.8815 + 4234TIP3 H131571 1.166 0.053 1.935 0.2739 1.5007 -1.4346 + 4234TIP3 H231572 1.290 0.006 1.862 -0.0765 -2.8569 0.4723 + 4235TIP3 OH231573 2.880 0.346 9.135 0.2027 0.8609 0.4756 + 4235TIP3 H131574 2.913 0.318 9.220 -0.1857 -0.7117 0.1511 + 4235TIP3 H231575 2.954 0.393 9.095 0.5430 1.1914 1.4837 + 4236TIP3 OH231576 2.335 3.464 0.815 0.4874 0.0734 0.0483 + 4236TIP3 H131577 2.270 3.524 0.780 0.5504 -0.6970 -1.4757 + 4236TIP3 H231578 2.402 3.521 0.853 0.2158 0.9544 -0.7485 + 4237TIP3 OH231579 4.184 4.795 2.375 -0.0477 -0.3742 -0.2766 + 4237TIP3 H131580 4.151 4.744 2.448 0.9778 -0.6439 0.0195 + 4237TIP3 H231581 4.108 4.843 2.342 -0.9189 -1.6834 -0.2260 + 4238TIP3 OH231582 1.986 5.508 2.420 -0.1331 0.3014 0.1681 + 4238TIP3 H131583 1.938 5.488 2.500 -1.5020 1.1321 -0.3932 + 4238TIP3 H231584 2.008 5.601 2.428 -0.6749 0.5040 -0.5908 + 4239TIP3 OH231585 0.889 1.471 0.374 -0.0964 0.2173 -0.0019 + 4239TIP3 H131586 0.954 1.417 0.419 -0.8668 0.6794 1.7815 + 4239TIP3 H231587 0.833 1.409 0.329 1.0661 -0.2307 -0.8771 + 4240TIP3 OH231588 2.274 0.152 7.034 -0.1927 -0.3446 0.0912 + 4240TIP3 H131589 2.208 0.101 6.987 -0.8337 0.3801 0.1756 + 4240TIP3 H231590 2.297 0.097 7.109 -3.2102 0.6899 1.9945 + 4241TIP3 OH231591 5.169 4.343 0.242 0.0448 0.2775 0.8180 + 4241TIP3 H131592 5.141 4.399 0.170 -1.5018 -1.3605 0.0716 + 4241TIP3 H231593 5.254 4.378 0.268 1.1492 0.3999 -2.4437 + 4242TIP3 OH231594 4.304 4.361 1.188 0.0668 0.4431 -0.0182 + 4242TIP3 H131595 4.267 4.285 1.233 1.1394 -0.0203 0.0969 + 4242TIP3 H231596 4.310 4.335 1.097 -0.4876 0.7558 -0.1481 + 4243TIP3 OH231597 4.287 3.851 2.844 -0.0385 -0.3704 -0.0943 + 4243TIP3 H131598 4.305 3.824 2.935 -0.1056 -4.0457 -1.0057 + 4243TIP3 H231599 4.254 3.771 2.802 0.3797 1.0854 -3.4685 + 4244TIP3 OH231600 3.601 4.305 2.092 -0.8769 0.2530 0.1804 + 4244TIP3 H131601 3.562 4.252 2.023 -0.0978 0.0663 -0.1271 + 4244TIP3 H231602 3.625 4.387 2.048 -0.1386 0.0347 0.1468 + 4245TIP3 OH231603 1.756 3.372 9.316 0.0323 -1.3153 0.8011 + 4245TIP3 H131604 1.810 3.448 9.295 -0.9272 -0.7452 0.2887 + 4245TIP3 H231605 1.813 3.297 9.300 1.1382 -0.7007 1.7633 + 4246TIP3 OH231606 2.468 3.737 7.939 0.4810 -0.4325 -0.0476 + 4246TIP3 H131607 2.543 3.678 7.934 0.2883 -0.8584 1.4651 + 4246TIP3 H231608 2.412 3.699 8.008 0.8492 2.0101 1.7414 + 4247TIP3 OH231609 2.883 0.081 2.553 0.3144 -0.0352 0.1541 + 4247TIP3 H131610 2.941 0.153 2.529 -0.6558 0.9424 0.6547 + 4247TIP3 H231611 2.917 0.005 2.505 0.0361 1.2475 -2.2242 + 4248TIP3 OH231612 2.241 3.910 9.683 0.0519 -0.9202 0.0860 + 4248TIP3 H131613 2.296 3.938 9.757 0.1645 1.2111 -0.7456 + 4248TIP3 H231614 2.158 3.954 9.697 0.8856 1.6852 -2.3301 + 4249TIP3 OH231615 5.903 3.839 0.411 -0.3400 0.7333 -0.0604 + 4249TIP3 H131616 5.990 3.865 0.441 -0.6031 0.9138 0.5461 + 4249TIP3 H231617 5.864 3.920 0.377 -0.2188 0.6224 -0.4736 + 4250TIP3 OH231618 3.922 2.959 6.800 -0.3518 -0.5192 -0.1249 + 4250TIP3 H131619 3.869 2.896 6.751 0.7187 -2.2706 0.8692 + 4250TIP3 H231620 3.967 2.907 6.866 0.9726 1.2318 0.4412 + 4251TIP3 OH231621 1.637 1.073 9.233 0.7675 -0.3898 0.6991 + 4251TIP3 H131622 1.674 1.004 9.178 -1.7143 -0.3821 -1.1807 + 4251TIP3 H231623 1.544 1.077 9.207 0.7141 3.4059 0.9310 + 4252TIP3 OH231624 5.240 1.514 8.364 0.4143 -0.0198 -0.0075 + 4252TIP3 H131625 5.320 1.502 8.416 -0.8637 0.6965 2.2511 + 4252TIP3 H231626 5.186 1.439 8.385 -0.4242 0.6522 0.2794 + 4253TIP3 OH231627 1.849 2.216 9.172 0.0979 -0.3954 -0.0698 + 4253TIP3 H131628 1.863 2.298 9.126 -1.5272 -1.2291 -2.2263 + 4253TIP3 H231629 1.828 2.242 9.262 0.6426 1.4502 -0.4326 + 4254TIP3 OH231630 4.671 1.322 0.905 -0.0841 -0.1909 -0.2536 + 4254TIP3 H131631 4.706 1.249 0.853 -1.1721 -1.0330 0.1594 + 4254TIP3 H231632 4.626 1.377 0.842 -0.2060 -0.4653 -0.4061 + 4255TIP3 OH231633 5.104 2.841 9.381 0.6266 0.7320 0.2758 + 4255TIP3 H131634 5.159 2.817 9.307 -0.7534 0.0675 -0.5759 + 4255TIP3 H231635 5.158 2.825 9.458 1.5555 -0.0637 -0.5192 + 4256TIP3 OH231636 2.611 0.355 1.255 0.1272 -0.3155 -0.5999 + 4256TIP3 H131637 2.650 0.441 1.269 -0.6714 0.1479 -1.0973 + 4256TIP3 H231638 2.574 0.332 1.340 -0.1344 0.0919 -0.5983 + 4257TIP3 OH231639 5.896 6.563 2.018 -0.0170 -0.4817 0.0386 + 4257TIP3 H131640 5.976 6.534 1.974 -1.6373 -1.9717 -2.1968 + 4257TIP3 H231641 5.867 6.486 2.067 -2.0114 -1.3962 -2.3358 + 4258TIP3 OH231642 4.226 5.254 7.784 0.0170 0.2118 -0.1087 + 4258TIP3 H131643 4.313 5.291 7.773 -0.0534 0.3120 -0.3402 + 4258TIP3 H231644 4.213 5.251 7.878 -0.1223 1.1308 -0.0913 + 4259TIP3 OH231645 6.485 1.566 2.260 -0.3546 -0.1584 0.8908 + 4259TIP3 H131646 6.501 1.500 2.327 -0.7403 -0.8446 0.3271 + 4259TIP3 H231647 6.571 1.607 2.247 0.0198 -0.9165 0.8808 + 4260TIP3 OH231648 4.919 3.112 2.224 -0.4605 -0.5194 0.3042 + 4260TIP3 H131649 4.909 3.195 2.177 0.0636 0.1885 1.4145 + 4260TIP3 H231650 4.978 3.132 2.296 1.0201 -2.2306 -0.3438 + 4261TIP3 OH231651 6.235 6.669 9.922 -0.0243 0.0944 -0.2860 + 4261TIP3 H131652 6.328 6.692 9.922 -0.2323 1.1470 1.7363 + 4261TIP3 H231653 6.228 6.597 9.985 -0.7701 1.1408 0.8851 + 4262TIP3 OH231654 2.449 4.453 2.884 0.0931 0.2443 -0.0847 + 4262TIP3 H131655 2.474 4.370 2.925 -1.5700 -0.6049 -0.6820 + 4262TIP3 H231656 2.388 4.493 2.946 1.2840 1.3281 0.4481 + 4263TIP3 OH231657 4.587 3.221 8.852 -0.6004 -0.0648 -0.1104 + 4263TIP3 H131658 4.542 3.202 8.770 -0.4004 0.7089 -0.4082 + 4263TIP3 H231659 4.520 3.210 8.919 -0.9702 0.0613 -0.4547 + 4264TIP3 OH231660 0.318 3.715 7.140 0.0994 -0.1819 -0.5518 + 4264TIP3 H131661 0.411 3.701 7.121 0.3411 0.5026 0.0679 + 4264TIP3 H231662 0.275 3.712 7.055 0.6130 -1.0383 -0.7892 + 4265TIP3 OH231663 4.719 0.953 1.038 -0.2731 0.3447 -0.6114 + 4265TIP3 H131664 4.714 0.859 1.021 -0.4594 0.3839 -0.7794 + 4265TIP3 H231665 4.629 0.978 1.059 -0.4162 0.6760 -1.5800 + 4266TIP3 OH231666 3.426 5.832 2.586 0.3319 -0.5693 -0.0495 + 4266TIP3 H131667 3.508 5.849 2.540 0.0638 1.8834 0.2223 + 4266TIP3 H231668 3.436 5.745 2.623 3.7729 0.4579 1.9134 + 4267TIP3 OH231669 3.724 3.092 2.414 -0.1086 -0.1074 -0.1551 + 4267TIP3 H131670 3.817 3.070 2.404 -0.0492 0.2525 -0.4041 + 4267TIP3 H231671 3.702 3.063 2.503 0.3263 0.1015 0.0252 + 4268TIP3 OH231672 6.015 5.915 7.059 -1.1164 0.3535 0.1462 + 4268TIP3 H131673 5.983 5.967 7.133 -0.8564 4.3863 -2.2732 + 4268TIP3 H231674 6.009 5.975 6.984 4.0574 -1.3937 -2.0723 + 4269TIP3 OH231675 2.428 1.856 8.490 0.1089 0.0614 0.5887 + 4269TIP3 H131676 2.451 1.935 8.539 -1.4765 0.1733 1.1895 + 4269TIP3 H231677 2.403 1.887 8.403 1.0344 0.0414 0.2985 + 4270TIP3 OH231678 6.697 6.426 2.868 0.1296 -0.1305 0.0296 + 4270TIP3 H131679 6.784 6.413 2.907 -0.2555 -0.0891 0.9442 + 4270TIP3 H231680 6.708 6.502 2.811 0.5141 0.4094 0.7890 + 4271TIP3 OH231681 1.560 0.233 2.691 0.1257 0.2626 -0.3633 + 4271TIP3 H131682 1.640 0.262 2.647 1.1452 -1.3769 0.3088 + 4271TIP3 H231683 1.501 0.308 2.686 1.8372 1.6591 -0.5712 + 4272TIP3 OH231684 4.091 3.140 1.335 0.4110 0.3290 0.2046 + 4272TIP3 H131685 4.022 3.151 1.401 -0.3057 -0.7591 -0.3300 + 4272TIP3 H231686 4.140 3.063 1.364 1.3014 0.9943 0.4846 + 4273TIP3 OH231687 1.523 5.773 1.388 -0.4576 0.0182 0.0894 + 4273TIP3 H131688 1.527 5.717 1.465 -1.3809 0.2660 0.3243 + 4273TIP3 H231689 1.444 5.826 1.400 0.4973 1.5445 -0.0149 + 4274TIP3 OH231690 3.084 6.411 0.486 -0.1614 0.0179 0.1038 + 4274TIP3 H131691 3.114 6.383 0.572 1.0142 -0.3510 -0.4057 + 4274TIP3 H231692 3.155 6.387 0.426 -0.4159 1.3668 -0.7954 + 4275TIP3 OH231693 1.359 3.485 1.453 0.2354 -0.4977 -0.1256 + 4275TIP3 H131694 1.268 3.513 1.445 0.6679 0.9134 -0.4749 + 4275TIP3 H231695 1.380 3.499 1.546 0.7366 1.4529 -0.4727 + 4276TIP3 OH231696 3.332 2.294 7.691 0.3280 0.4544 -0.0981 + 4276TIP3 H131697 3.269 2.357 7.654 -0.5991 -1.4556 -1.9905 + 4276TIP3 H231698 3.416 2.340 7.689 -0.0362 1.1746 -2.8752 + 4277TIP3 OH231699 5.954 1.685 0.300 -0.2341 0.1651 -0.3429 + 4277TIP3 H131700 5.874 1.650 0.262 -0.5870 1.8969 -1.2938 + 4277TIP3 H231701 6.017 1.685 0.227 -0.0053 0.7191 -0.1556 + 4278TIP3 OH231702 5.247 0.741 2.860 0.3458 -0.1485 0.3461 + 4278TIP3 H131703 5.287 0.696 2.785 1.2699 0.0894 0.6864 + 4278TIP3 H231704 5.308 0.811 2.882 0.2825 -0.4447 1.5572 + 4279TIP3 OH231705 1.625 6.683 1.043 -0.0274 -0.2486 0.2459 + 4279TIP3 H131706 1.609 6.777 1.037 1.1690 -0.1077 -1.8568 + 4279TIP3 H231707 1.605 6.660 1.134 -1.6643 1.7538 0.4569 + 4280TIP3 OH231708 0.394 3.056 1.990 -0.2122 0.1622 -0.2340 + 4280TIP3 H131709 0.462 3.055 2.058 -0.5960 1.1325 0.1801 + 4280TIP3 H231710 0.418 2.984 1.932 0.1132 -0.7026 0.9341 + 4281TIP3 OH231711 6.372 2.658 2.814 0.2392 0.5168 0.2567 + 4281TIP3 H131712 6.411 2.624 2.895 -0.5374 1.4362 1.0529 + 4281TIP3 H231713 6.436 2.722 2.782 1.1543 -0.7964 -0.5969 + 4282TIP3 OH231714 0.815 3.523 9.535 -0.2924 0.7110 -0.1556 + 4282TIP3 H131715 0.860 3.598 9.575 0.0122 1.0948 -1.1884 + 4282TIP3 H231716 0.843 3.448 9.587 0.4887 1.1353 0.0495 + 4283TIP3 OH231717 6.345 4.011 7.501 0.3061 0.6034 0.0974 + 4283TIP3 H131718 6.432 3.990 7.466 -0.0775 -0.2148 -0.4020 + 4283TIP3 H231719 6.287 4.011 7.424 -0.6195 -1.6082 0.7136 + 4284TIP3 OH231720 2.625 6.488 0.792 -0.0887 -0.5618 -0.1360 + 4284TIP3 H131721 2.608 6.548 0.864 0.6433 0.4130 -0.7607 + 4284TIP3 H231722 2.538 6.471 0.754 -0.4055 -0.6412 0.6174 + 4285TIP3 OH231723 5.369 3.166 6.767 0.3022 -0.0818 -0.1236 + 4285TIP3 H131724 5.289 3.212 6.744 0.4550 0.0605 -0.3811 + 4285TIP3 H231725 5.425 3.233 6.806 0.7562 0.0994 -1.0498 + 4286TIP3 OH231726 1.960 3.346 0.746 -0.2776 0.3249 0.2244 + 4286TIP3 H131727 1.957 3.407 0.673 -1.7113 0.8139 0.6624 + 4286TIP3 H231728 1.872 3.348 0.782 0.2378 -0.3861 1.5765 + 4287TIP3 OH231729 3.280 6.267 2.100 -0.2056 -0.0855 -0.2253 + 4287TIP3 H131730 3.202 6.299 2.053 0.6680 -2.9532 -4.1768 + 4287TIP3 H231731 3.343 6.338 2.092 -0.5887 0.0928 -2.3630 + 4288TIP3 OH231732 4.478 3.677 8.817 -0.0710 -0.1128 -0.6280 + 4288TIP3 H131733 4.438 3.732 8.750 -1.4495 -1.0312 -0.6187 + 4288TIP3 H231734 4.406 3.658 8.878 0.2121 -2.3012 -0.8921 + 4289TIP3 OH231735 6.322 4.570 8.342 -0.0242 -0.6877 -0.3019 + 4289TIP3 H131736 6.283 4.502 8.397 0.5083 0.2832 1.3567 + 4289TIP3 H231737 6.414 4.546 8.335 -0.0182 -0.6180 -0.4631 + 4290TIP3 OH231738 2.906 0.566 0.893 -0.6972 0.1373 0.2644 + 4290TIP3 H131739 2.888 0.650 0.936 0.5632 0.1431 0.8131 + 4290TIP3 H231740 2.887 0.582 0.801 0.7885 1.4293 0.1402 + 4291TIP3 OH231741 2.181 2.641 1.086 0.3746 0.1144 -0.4526 + 4291TIP3 H131742 2.158 2.671 1.174 0.2513 -1.8962 0.2541 + 4291TIP3 H231743 2.276 2.627 1.090 0.4890 0.6976 -0.8885 + 4292TIP3 OH231744 2.951 4.595 6.971 0.3314 -0.2043 0.0444 + 4292TIP3 H131745 3.034 4.608 6.925 0.5150 0.6207 0.5828 + 4292TIP3 H231746 2.885 4.626 6.909 0.1359 -3.2041 -1.4295 + 4293TIP3 OH231747 0.344 5.682 8.928 0.0884 -0.0563 -0.3942 + 4293TIP3 H131748 0.405 5.609 8.914 0.3946 0.3006 -0.9246 + 4293TIP3 H231749 0.271 5.643 8.977 0.9268 -0.4033 0.6079 + 4294TIP3 OH231750 3.752 6.220 9.642 -0.2488 0.1200 -0.2613 + 4294TIP3 H131751 3.737 6.184 9.555 0.9042 -0.9996 -0.0329 + 4294TIP3 H231752 3.698 6.298 9.646 -1.8026 -0.8651 -1.2711 + 4295TIP3 OH231753 1.110 5.266 1.948 0.2899 0.2171 0.2215 + 4295TIP3 H131754 1.195 5.306 1.969 0.3020 -0.1022 0.8138 + 4295TIP3 H231755 1.047 5.337 1.961 0.5129 0.6108 -0.7600 + 4296TIP3 OH231756 4.227 0.301 1.950 0.4424 -0.2684 0.3049 + 4296TIP3 H131757 4.185 0.263 2.027 -0.7517 -2.9648 -1.4975 + 4296TIP3 H231758 4.316 0.266 1.951 0.3964 -0.3826 0.4249 + 4297TIP3 OH231759 0.867 5.568 6.878 0.2857 -0.5156 -0.1648 + 4297TIP3 H131760 0.825 5.545 6.796 -0.1080 -3.8351 0.8025 + 4297TIP3 H231761 0.821 5.646 6.909 -0.4830 -0.0430 -2.3677 + 4298TIP3 OH231762 1.027 4.544 9.907 -0.4215 -0.4018 0.2056 + 4298TIP3 H131763 0.956 4.557 9.970 -0.3980 -1.9944 0.6193 + 4298TIP3 H231764 1.084 4.478 9.948 0.8206 0.1819 -0.5080 + 4299TIP3 OH231765 3.015 3.646 0.844 -0.0077 -0.1337 0.4861 + 4299TIP3 H131766 2.957 3.649 0.920 1.2414 0.4206 1.4670 + 4299TIP3 H231767 3.098 3.615 0.879 1.2145 2.1169 -0.2098 + 4300TIP3 OH231768 3.847 3.839 2.477 0.5151 -0.7827 0.6861 + 4300TIP3 H131769 3.896 3.829 2.395 -2.8044 -1.8548 -1.3584 + 4300TIP3 H231770 3.886 3.917 2.518 2.2212 -0.0894 -1.9543 + 4301TIP3 OH231771 2.267 1.419 7.861 -0.8641 -0.1852 -0.8214 + 4301TIP3 H131772 2.242 1.413 7.769 1.2882 0.7933 -1.5417 + 4301TIP3 H231773 2.341 1.359 7.869 -1.2110 -0.4731 0.3589 + 4302TIP3 OH231774 5.173 1.855 9.694 -0.2661 0.2828 0.2806 + 4302TIP3 H131775 5.242 1.858 9.760 -1.7055 0.5430 1.8493 + 4302TIP3 H231776 5.209 1.801 9.624 1.9450 1.3357 0.5133 + 4303TIP3 OH231777 4.595 1.400 9.745 -0.1621 -0.0248 0.0206 + 4303TIP3 H131778 4.534 1.359 9.684 0.5465 0.1659 -0.8358 + 4303TIP3 H231779 4.679 1.359 9.726 0.4994 1.5742 -0.6385 + 4304TIP3 OH231780 6.026 5.980 9.792 0.1724 0.1942 -0.3287 + 4304TIP3 H131781 5.959 6.010 9.854 1.2879 0.3232 0.8590 + 4304TIP3 H231782 6.098 6.042 9.804 1.2438 -1.0292 -0.1953 + 4305TIP3 OH231783 1.387 0.816 1.176 -0.1413 0.3208 -0.4262 + 4305TIP3 H131784 1.377 0.762 1.098 -0.2889 -0.2336 -0.0342 + 4305TIP3 H231785 1.335 0.771 1.243 -0.9876 1.4219 -0.3139 + 4306TIP3 OH231786 2.718 0.566 8.031 0.3694 0.0615 -0.4144 + 4306TIP3 H131787 2.811 0.543 8.036 0.5144 0.9424 2.7698 + 4306TIP3 H231788 2.718 0.661 8.016 -0.0827 -0.1330 -1.7940 + 4307TIP3 OH231789 2.067 3.415 6.829 0.0516 0.5256 -0.2056 + 4307TIP3 H131790 2.123 3.342 6.855 0.1588 0.3054 -1.0131 + 4307TIP3 H231791 2.123 3.471 6.777 -0.3741 0.4919 -0.7143 + 4308TIP3 OH231792 6.631 1.255 2.128 0.2230 -0.0511 0.2921 + 4308TIP3 H131793 6.565 1.195 2.093 0.6447 -1.2032 1.3996 + 4308TIP3 H231794 6.597 1.281 2.213 0.1353 1.1746 -0.0961 + 4309TIP3 OH231795 3.878 3.151 9.109 0.3302 0.2520 -0.6930 + 4309TIP3 H131796 3.841 3.237 9.133 1.1528 0.8136 -1.3704 + 4309TIP3 H231797 3.973 3.165 9.110 0.5000 -0.8329 -0.1956 + 4310TIP3 OH231798 6.657 4.830 1.693 0.0194 -0.8101 -0.1483 + 4310TIP3 H131799 6.602 4.895 1.737 1.0140 -1.3331 2.0382 + 4310TIP3 H231800 6.608 4.748 1.698 0.5786 -1.0980 1.0456 + 4311TIP3 OH231801 4.702 0.488 1.276 -0.0041 -0.4668 0.2039 + 4311TIP3 H131802 4.626 0.441 1.243 -0.4805 -0.4331 1.2000 + 4311TIP3 H231803 4.700 0.472 1.371 0.4619 0.6156 0.4106 + 4312TIP3 OH231804 5.844 2.017 9.814 0.3939 -0.7370 0.3232 + 4312TIP3 H131805 5.773 2.081 9.811 -0.3477 -1.5690 -0.5153 + 4312TIP3 H231806 5.923 2.069 9.829 -0.1574 0.3903 -0.5470 + 4313TIP3 OH231807 3.451 1.962 9.253 -0.1035 0.3883 -0.1026 + 4313TIP3 H131808 3.389 1.928 9.189 -0.9630 -1.5430 1.6296 + 4313TIP3 H231809 3.454 1.895 9.321 0.0645 2.6942 2.3218 + 4314TIP3 OH231810 0.012 4.976 8.856 0.1467 0.4027 0.1799 + 4314TIP3 H131811 -0.071 5.000 8.816 -0.1601 0.8419 1.0499 + 4314TIP3 H231812 0.075 5.039 8.822 0.3668 -0.5833 -1.3109 + 4315TIP3 OH231813 2.482 2.792 0.901 0.3435 0.2049 0.1112 + 4315TIP3 H131814 2.433 2.737 0.961 -1.1948 1.2241 -0.1485 + 4315TIP3 H231815 2.520 2.862 0.955 2.4397 -1.1109 0.4683 + 4316TIP3 OH231816 6.522 1.905 7.903 -0.2412 -0.0306 -0.4811 + 4316TIP3 H131817 6.461 1.960 7.853 1.2021 1.4093 -0.7671 + 4316TIP3 H231818 6.467 1.839 7.945 -1.7612 0.0400 -2.2321 + 4317TIP3 OH231819 3.881 0.141 1.084 0.0289 0.2200 -0.5345 + 4317TIP3 H131820 3.842 0.054 1.094 1.5738 -0.3674 0.9141 + 4317TIP3 H231821 3.856 0.169 0.995 0.0101 -1.9652 -1.2685 + 4318TIP3 OH231822 6.408 4.628 2.099 0.0679 0.2784 -0.1271 + 4318TIP3 H131823 6.492 4.672 2.111 -0.4859 1.3100 0.0766 + 4318TIP3 H231824 6.344 4.699 2.097 -0.6224 -0.3191 -2.2055 + 4319TIP3 OH231825 5.192 1.993 7.649 -0.0075 -0.0486 -0.2738 + 4319TIP3 H131826 5.246 1.931 7.698 -0.3766 0.9419 1.4517 + 4319TIP3 H231827 5.249 2.026 7.580 1.3241 0.3066 0.9560 + 4320TIP3 OH231828 4.814 0.835 8.594 -0.0067 0.6339 -0.2004 + 4320TIP3 H131829 4.880 0.766 8.589 0.4651 0.9354 1.1927 + 4320TIP3 H231830 4.849 0.905 8.539 0.1790 0.2754 -0.5453 + 4321TIP3 OH231831 1.010 5.127 1.741 -0.2617 -0.5729 0.7461 + 4321TIP3 H131832 1.040 5.184 1.812 1.1277 -1.0442 0.5686 + 4321TIP3 H231833 1.050 5.042 1.759 -0.9378 -1.0475 0.0897 + 4322TIP3 OH231834 2.051 6.509 9.056 0.1254 -0.4381 -0.2086 + 4322TIP3 H131835 2.087 6.423 9.036 2.7800 0.4552 0.2011 + 4322TIP3 H231836 1.990 6.528 8.986 1.0399 -1.8235 -1.4258 + 4323TIP3 OH231837 4.690 1.882 0.273 0.0856 -0.2698 -0.1423 + 4323TIP3 H131838 4.776 1.866 0.314 -0.1600 0.9361 0.9335 + 4323TIP3 H231839 4.628 1.873 0.345 -0.1910 4.0337 0.4505 + 4324TIP3 OH231840 1.311 1.035 9.113 0.5046 0.2749 -0.0927 + 4324TIP3 H131841 1.219 1.059 9.110 0.8458 1.6063 -0.4616 + 4324TIP3 H231842 1.315 0.949 9.072 -0.3666 0.8868 -1.5114 + 4325TIP3 OH231843 5.375 1.413 9.493 -0.2612 0.1563 -0.2096 + 4325TIP3 H131844 5.447 1.378 9.547 -0.6886 -0.3309 0.0520 + 4325TIP3 H231845 5.417 1.439 9.411 0.4691 1.2373 0.4685 + 4326TIP3 OH231846 3.626 2.151 6.929 -0.2297 -0.4546 0.7540 + 4326TIP3 H131847 3.690 2.214 6.896 0.6070 -0.3343 2.4685 + 4326TIP3 H231848 3.541 2.186 6.902 0.2455 1.1852 1.2584 + 4327TIP3 OH231849 0.160 1.607 1.501 -0.1534 -0.3288 -0.0938 + 4327TIP3 H131850 0.235 1.650 1.543 -0.4174 1.3779 -1.2833 + 4327TIP3 H231851 0.087 1.621 1.561 -0.0303 0.0668 -0.0375 + 4328TIP3 OH231852 4.967 5.514 2.223 0.1511 -0.0185 -0.1189 + 4328TIP3 H131853 5.020 5.526 2.144 0.5654 0.8139 0.2678 + 4328TIP3 H231854 5.030 5.520 2.295 -0.1934 -0.9709 0.2776 + 4329TIP3 OH231855 0.520 1.959 3.072 0.4365 -0.1037 -0.1124 + 4329TIP3 H131856 0.479 1.875 3.055 -0.1984 0.3065 -0.6692 + 4329TIP3 H231857 0.608 1.937 3.104 -0.2301 -0.9873 1.1880 + 4330TIP3 OH231858 4.001 0.274 8.805 -0.0732 -0.3445 -0.7751 + 4330TIP3 H131859 3.965 0.353 8.846 4.4423 1.0985 1.0344 + 4330TIP3 H231860 4.058 0.306 8.736 0.1734 -2.2186 -1.5092 + 4331TIP3 OH231861 1.183 0.478 7.226 -0.4611 0.2316 1.0841 + 4331TIP3 H131862 1.129 0.467 7.148 1.4688 0.6616 -0.3920 + 4331TIP3 H231863 1.260 0.424 7.210 -0.4101 -0.3963 3.1396 + 4332TIP3 OH231864 2.043 0.019 8.756 -0.2476 -0.4158 -0.0269 + 4332TIP3 H131865 2.099 0.021 8.833 0.1403 -2.1386 -0.2291 + 4332TIP3 H231866 2.100 -0.013 8.686 -0.6443 0.9374 -1.0080 + 4333TIP3 OH231867 0.045 2.256 0.859 0.1052 0.3967 -0.0379 + 4333TIP3 H131868 -0.049 2.264 0.873 0.1169 0.1177 0.2124 + 4333TIP3 H231869 0.077 2.207 0.935 0.2121 -0.9656 -0.9320 + 4334TIP3 OH231870 1.238 2.366 9.966 -0.3350 0.1560 -0.1290 + 4334TIP3 H131871 1.171 2.433 9.953 -2.3446 -1.5206 1.0235 + 4334TIP3 H231872 1.235 2.347 10.060 -0.4703 -2.1762 -0.5541 + 4335TIP3 OH231873 4.241 4.831 1.802 0.2929 -0.1869 0.4041 + 4335TIP3 H131874 4.196 4.806 1.883 0.1501 -0.3032 0.2883 + 4335TIP3 H231875 4.172 4.832 1.735 0.4192 -0.1337 0.2744 + 4336TIP3 OH231876 3.888 0.827 1.299 0.4231 0.1121 0.1060 + 4336TIP3 H131877 3.958 0.857 1.240 1.8468 1.5444 2.3341 + 4336TIP3 H231878 3.932 0.766 1.358 -0.3788 0.4791 1.1016 + 4337TIP3 OH231879 0.836 3.976 1.969 0.5093 0.1745 -0.1504 + 4337TIP3 H131880 0.899 3.923 2.018 -0.8822 -0.5719 0.8920 + 4337TIP3 H231881 0.819 3.927 1.889 -1.2940 -1.4173 1.1093 + 4338TIP3 OH231882 2.673 0.324 8.903 -0.2885 0.1832 0.0379 + 4338TIP3 H131883 2.724 0.344 8.825 -0.0184 -0.9068 -0.0720 + 4338TIP3 H231884 2.721 0.367 8.975 -0.2457 0.7239 -0.3066 + 4339TIP3 OH231885 0.377 0.274 8.652 0.3695 0.0721 -0.4498 + 4339TIP3 H131886 0.300 0.260 8.598 1.1805 0.1326 -1.6555 + 4339TIP3 H231887 0.370 0.209 8.722 -0.1468 -0.7497 -1.2465 + 4340TIP3 OH231888 2.702 2.138 8.346 0.5084 0.3127 0.0711 + 4340TIP3 H131889 2.772 2.171 8.289 0.5873 0.7459 0.4115 + 4340TIP3 H231890 2.668 2.061 8.300 0.7431 0.5054 -0.4378 + 4341TIP3 OH231891 3.419 6.391 8.247 0.7616 0.0520 -0.1247 + 4341TIP3 H131892 3.453 6.481 8.240 2.0928 -0.4791 -0.8181 + 4341TIP3 H231893 3.325 6.402 8.255 1.0163 1.5845 1.5325 + 4342TIP3 OH231894 1.096 3.607 9.926 -0.0919 0.2766 -0.0860 + 4342TIP3 H131895 1.187 3.576 9.929 0.3814 1.6699 1.2895 + 4342TIP3 H231896 1.101 3.691 9.881 -0.2843 1.5119 2.0625 + 4343TIP3 OH231897 3.832 5.840 9.144 -0.0931 -0.1961 -0.2567 + 4343TIP3 H131898 3.926 5.851 9.128 -0.1999 -0.6364 -1.3124 + 4343TIP3 H231899 3.806 5.919 9.191 0.3859 0.9934 -1.9052 + 4344TIP3 OH231900 6.059 6.396 7.866 0.6208 -0.5594 0.0208 + 4344TIP3 H131901 5.975 6.351 7.861 0.0945 0.3110 0.7943 + 4344TIP3 H231902 6.076 6.426 7.777 0.2407 -0.9455 -0.1877 + 4345TIP3 OH231903 6.472 5.358 0.449 -0.0910 -0.1832 0.0963 + 4345TIP3 H131904 6.427 5.295 0.506 -0.0491 -1.4796 -1.2280 + 4345TIP3 H231905 6.557 5.317 0.432 0.2165 0.5876 -0.2276 + 4346TIP3 OH231906 5.639 1.877 1.992 -0.3190 0.0767 -0.2353 + 4346TIP3 H131907 5.707 1.939 2.018 -0.8308 0.7245 -0.3911 + 4346TIP3 H231908 5.686 1.801 1.960 0.3257 0.1388 0.5436 + 4347TIP3 OH231909 4.473 2.342 9.637 -0.1707 0.2633 0.5562 + 4347TIP3 H131910 4.512 2.256 9.625 -0.3293 0.3238 -0.5583 + 4347TIP3 H231911 4.399 2.327 9.696 -0.5651 -0.4814 -0.1114 + 4348TIP3 OH231912 2.401 5.746 0.912 -0.0947 0.3549 0.0108 + 4348TIP3 H131913 2.329 5.707 0.863 -0.2528 0.8828 -0.1765 + 4348TIP3 H231914 2.402 5.838 0.885 1.6345 0.0471 -1.2194 + 4349TIP3 OH231915 0.672 1.392 8.797 0.1596 0.7161 0.4016 + 4349TIP3 H131916 0.634 1.308 8.773 -1.9227 1.5849 0.4753 + 4349TIP3 H231917 0.732 1.371 8.869 -1.3535 -0.5637 1.3604 + 4350TIP3 OH231918 3.147 2.931 2.468 0.0615 -0.2168 -0.1221 + 4350TIP3 H131919 3.204 2.996 2.426 -0.8617 -0.5712 -2.0172 + 4350TIP3 H231920 3.108 2.978 2.542 0.9265 0.7739 -0.2684 + 4351TIP3 OH231921 0.157 0.467 8.259 -0.6370 -0.1512 -0.1841 + 4351TIP3 H131922 0.229 0.514 8.215 -1.6037 -0.0072 -1.6915 + 4351TIP3 H231923 0.125 0.528 8.325 0.5308 -0.1684 0.4219 + 4352TIP3 OH231924 5.557 1.811 7.588 0.3588 0.0132 -0.0636 + 4352TIP3 H131925 5.622 1.876 7.561 0.6680 -0.2093 0.1394 + 4352TIP3 H231926 5.605 1.728 7.588 0.8233 0.1811 2.6275 + 4353TIP3 OH231927 2.507 3.469 9.053 -0.2179 -0.8760 0.4997 + 4353TIP3 H131928 2.505 3.515 8.969 -0.8870 0.0154 0.9910 + 4353TIP3 H231929 2.443 3.515 9.107 0.0818 -1.5478 1.4474 + 4354TIP3 OH231930 0.828 2.611 8.322 0.0565 -0.1835 0.5004 + 4354TIP3 H131931 0.814 2.615 8.227 0.0223 -0.5952 0.4848 + 4354TIP3 H231932 0.744 2.641 8.359 -0.2569 -0.9128 0.3990 + 4355TIP3 OH231933 0.409 4.049 7.863 -0.1878 0.1273 -0.0844 + 4355TIP3 H131934 0.448 3.998 7.792 -0.1594 -0.0037 0.0244 + 4355TIP3 H231935 0.460 4.024 7.941 -1.5176 -1.3007 0.3812 + 4356TIP3 OH231936 1.626 5.368 8.639 -0.3092 0.5919 -0.2013 + 4356TIP3 H131937 1.678 5.381 8.718 -1.1460 0.4011 0.4013 + 4356TIP3 H231938 1.679 5.404 8.568 0.7803 0.0842 0.3376 + 4357TIP3 OH231939 4.543 0.789 2.480 0.0138 -0.2634 -0.3796 + 4357TIP3 H131940 4.501 0.710 2.515 -0.0575 -0.5214 -1.0336 + 4357TIP3 H231941 4.585 0.829 2.556 -0.4291 -0.6270 0.0648 + 4358TIP3 OH231942 4.508 3.277 1.796 0.3512 0.3224 0.0586 + 4358TIP3 H131943 4.412 3.273 1.803 0.2796 1.0692 -0.3971 + 4358TIP3 H231944 4.528 3.228 1.716 0.3145 0.5130 -0.0680 + 4359TIP3 OH231945 3.511 5.746 0.469 0.2036 -0.4152 -0.5923 + 4359TIP3 H131946 3.479 5.660 0.444 1.0132 -1.4370 1.5508 + 4359TIP3 H231947 3.590 5.728 0.520 0.9879 1.6726 -0.9462 + 4360TIP3 OH231948 3.428 1.596 0.056 -0.1320 0.0224 -0.2677 + 4360TIP3 H131949 3.396 1.686 0.047 1.3512 0.6586 0.5175 + 4360TIP3 H231950 3.355 1.549 0.098 0.0535 1.5170 1.8662 + 4361TIP3 OH231951 5.611 3.011 0.789 0.7027 -0.3826 0.1587 + 4361TIP3 H131952 5.625 2.927 0.833 -1.6552 0.8730 3.7372 + 4361TIP3 H231953 5.530 2.999 0.739 0.7682 -0.4320 0.0634 + 4362TIP3 OH231954 1.818 6.241 0.246 -0.3435 0.3772 -0.1402 + 4362TIP3 H131955 1.749 6.180 0.271 -0.4300 0.1121 -0.9860 + 4362TIP3 H231956 1.837 6.291 0.326 -1.7532 0.6977 0.0220 + 4363TIP3 OH231957 4.557 4.235 2.414 -0.2234 0.2930 -0.6709 + 4363TIP3 H131958 4.608 4.299 2.364 1.9305 -0.7492 0.0293 + 4363TIP3 H231959 4.564 4.265 2.504 -2.1105 0.8946 -0.6978 + 4364TIP3 OH231960 5.738 5.340 9.775 -0.1787 0.4583 0.3715 + 4364TIP3 H131961 5.695 5.255 9.778 0.8408 -0.0530 1.9220 + 4364TIP3 H231962 5.673 5.399 9.736 -0.1771 -1.3802 -2.7432 + 4365TIP3 OH231963 1.498 5.396 2.007 -0.6286 -0.5433 -0.0250 + 4365TIP3 H131964 1.441 5.355 1.943 -0.9869 1.3014 -0.9657 + 4365TIP3 H231965 1.543 5.466 1.959 -0.5700 0.6116 1.6105 + 4366TIP3 OH231966 0.105 2.207 9.696 0.6754 -0.0386 0.6435 + 4366TIP3 H131967 0.102 2.303 9.701 0.9295 -0.0116 0.2655 + 4366TIP3 H231968 0.187 2.188 9.651 -0.1760 -0.3902 -0.7891 + 4367TIP3 OH231969 3.811 4.188 2.405 0.4644 -0.6156 -0.7846 + 4367TIP3 H131970 3.844 4.138 2.330 1.1662 -1.4058 0.0226 + 4367TIP3 H231971 3.874 4.170 2.475 1.3566 2.2474 -0.7226 + 4368TIP3 OH231972 0.269 3.456 9.220 -0.1944 -0.2995 0.3492 + 4368TIP3 H131973 0.360 3.488 9.222 -0.4089 0.6425 -2.3262 + 4368TIP3 H231974 0.219 3.524 9.265 0.0846 0.5109 -0.5434 + 4369TIP3 OH231975 2.004 2.940 1.846 0.2285 0.2148 -0.5258 + 4369TIP3 H131976 2.073 2.926 1.911 -0.9673 -0.9742 0.5529 + 4369TIP3 H231977 2.016 3.030 1.817 0.6762 0.8835 1.5258 + 4370TIP3 OH231978 3.706 2.446 2.271 0.4606 -0.0796 -0.2704 + 4370TIP3 H131979 3.643 2.373 2.266 -0.9659 0.7865 2.8151 + 4370TIP3 H231980 3.755 2.440 2.189 -1.2494 -2.9858 -1.2509 + 4371TIP3 OH231981 5.097 4.355 2.265 -0.1476 -0.5089 -0.3187 + 4371TIP3 H131982 5.128 4.324 2.180 2.3944 1.7424 -0.3248 + 4371TIP3 H231983 5.163 4.325 2.327 -1.0210 -0.5276 0.6359 + 4372TIP3 OH231984 5.451 6.044 2.749 0.7113 0.0182 -0.6094 + 4372TIP3 H131985 5.487 6.064 2.663 -2.4336 2.4913 -1.5501 + 4372TIP3 H231986 5.394 5.969 2.733 -1.6672 1.8605 -1.3723 + 4373TIP3 OH231987 4.702 3.830 3.200 0.3558 -0.0424 0.2675 + 4373TIP3 H131988 4.763 3.900 3.176 0.3487 -0.5229 -1.2923 + 4373TIP3 H231989 4.753 3.750 3.190 -0.2125 -0.3791 0.0166 + 4374TIP3 OH231990 6.646 5.300 7.853 0.2040 -0.7872 0.2042 + 4374TIP3 H131991 6.734 5.306 7.888 -0.3034 -0.4123 1.4758 + 4374TIP3 H231992 6.655 5.246 7.774 1.5110 -0.9684 0.4564 + 4375TIP3 OH231993 5.068 6.698 7.175 0.1160 0.6722 0.0401 + 4375TIP3 H131994 5.071 6.702 7.079 0.4902 0.2345 0.0310 + 4375TIP3 H231995 4.980 6.665 7.195 0.1835 0.3694 -0.1647 + 4376TIP3 OH231996 2.992 0.611 2.296 -0.0431 0.2398 0.3944 + 4376TIP3 H131997 3.005 0.598 2.390 2.3970 -0.6509 0.0294 + 4376TIP3 H231998 3.053 0.549 2.255 -0.3920 1.2226 -1.7606 + 4377TIP3 OH231999 0.198 5.795 9.711 -0.3938 -0.8391 -0.3501 + 4377TIP3 H132000 0.201 5.891 9.715 -0.3307 -0.7234 -2.2154 + 4377TIP3 H232001 0.142 5.770 9.784 -1.3762 0.6961 -0.5265 + 4378TIP3 OH232002 5.832 3.482 1.585 -0.4405 -0.1484 -0.0857 + 4378TIP3 H132003 5.892 3.477 1.659 -1.0168 -1.7519 0.3093 + 4378TIP3 H232004 5.887 3.464 1.509 0.1196 1.3427 -0.0780 + 4379TIP3 OH232005 1.438 5.302 0.904 0.3049 0.2038 0.9043 + 4379TIP3 H132006 1.493 5.377 0.926 1.0615 -0.3502 0.9317 + 4379TIP3 H232007 1.378 5.335 0.838 -0.0253 1.0935 1.6285 + 4380TIP3 OH232008 1.517 1.723 7.788 0.2023 0.2463 0.1514 + 4380TIP3 H132009 1.434 1.679 7.770 -0.9494 2.4866 -0.4511 + 4380TIP3 H232010 1.565 1.717 7.705 0.5599 -0.8177 0.4189 + 4381TIP3 OH232011 3.835 6.430 2.918 0.8188 0.4953 0.5903 + 4381TIP3 H132012 3.741 6.439 2.900 1.0753 0.8059 -0.6937 + 4381TIP3 H232013 3.840 6.421 3.013 -0.2529 4.1577 1.1511 + 4382TIP3 OH232014 1.120 0.121 7.580 -0.2398 0.1038 0.2951 + 4382TIP3 H132015 1.211 0.137 7.557 -0.3692 -0.5854 -0.7602 + 4382TIP3 H232016 1.076 0.205 7.565 0.4251 0.8109 2.0572 + 4383TIP3 OH232017 2.708 3.670 7.081 0.4842 -0.7359 -0.4850 + 4383TIP3 H132018 2.731 3.711 6.998 0.4287 2.2620 0.8617 + 4383TIP3 H232019 2.615 3.688 7.092 0.0682 -2.6579 -0.5333 + 4384TIP3 OH232020 5.366 1.255 8.054 -0.2309 0.2819 0.2439 + 4384TIP3 H132021 5.461 1.257 8.061 -0.1833 -2.1827 1.1268 + 4384TIP3 H232022 5.334 1.253 8.144 -1.0330 -0.5476 -0.0372 + 4385TIP3 OH232023 1.853 2.048 0.291 -0.4695 0.1490 -0.2513 + 4385TIP3 H132024 1.870 2.128 0.241 1.0708 -0.3969 -0.6626 + 4385TIP3 H232025 1.890 1.978 0.237 0.4294 -0.5505 1.2152 + 4386TIP3 OH232026 1.367 3.495 9.891 0.1585 -0.2529 0.2580 + 4386TIP3 H132027 1.428 3.424 9.912 0.8042 0.2750 0.1808 + 4386TIP3 H232028 1.418 3.575 9.902 -0.1581 0.1484 -1.0425 + 4387TIP3 OH232029 3.571 4.171 7.110 0.1307 -0.1415 -0.4622 + 4387TIP3 H132030 3.587 4.124 7.028 -0.8908 -0.5619 -0.4443 + 4387TIP3 H232031 3.632 4.244 7.108 2.0183 -1.6490 -0.3339 + 4388TIP3 OH232032 0.553 2.627 1.933 0.0086 0.1508 -0.4518 + 4388TIP3 H132033 0.492 2.698 1.916 0.5414 0.7729 0.2026 + 4388TIP3 H232034 0.589 2.645 2.020 -0.1177 -1.1099 -0.1111 + 4389TIP3 OH232035 4.148 0.098 2.582 0.7188 0.3452 -0.7435 + 4389TIP3 H132036 4.205 0.151 2.638 0.3525 0.0602 -0.0858 + 4389TIP3 H232037 4.208 0.039 2.536 0.9348 -0.2173 0.2302 + 4390TIP3 OH232038 6.465 5.750 2.267 0.4338 -0.0617 0.3139 + 4390TIP3 H132039 6.380 5.733 2.307 -0.9085 0.3515 -2.1416 + 4390TIP3 H232040 6.528 5.742 2.339 -1.5414 -1.4371 1.9995 + 4391TIP3 OH232041 3.984 3.334 8.838 -0.8203 -0.1610 -0.2283 + 4391TIP3 H132042 4.031 3.306 8.917 0.4464 1.0694 -0.4946 + 4391TIP3 H232043 4.004 3.266 8.773 -1.2299 -0.7751 0.2762 + 4392TIP3 OH232044 1.246 0.743 7.746 -0.1595 -0.0159 0.0333 + 4392TIP3 H132045 1.208 0.788 7.670 2.5134 1.0818 -0.7504 + 4392TIP3 H232046 1.289 0.666 7.710 0.9739 0.4121 0.4414 + 4393TIP3 OH232047 2.712 5.795 9.354 0.4808 -0.2056 0.6378 + 4393TIP3 H132048 2.788 5.853 9.359 0.4245 -0.0415 -0.3161 + 4393TIP3 H232049 2.742 5.713 9.394 1.1919 -0.1729 0.1831 + 4394TIP3 OH232050 6.243 1.270 9.687 0.1688 0.0439 -0.3872 + 4394TIP3 H132051 6.319 1.312 9.727 0.1113 -1.0129 0.8979 + 4394TIP3 H232052 6.208 1.336 9.628 1.0259 1.2041 0.3520 + 4395TIP3 OH232053 1.425 2.623 0.281 -0.0228 -0.1015 0.4291 + 4395TIP3 H132054 1.479 2.662 0.350 0.9548 0.8818 -0.8308 + 4395TIP3 H232055 1.337 2.654 0.299 0.5502 1.8614 0.1091 + 4396TIP3 OH232056 4.470 4.950 7.951 -0.2543 0.2908 -0.4550 + 4396TIP3 H132057 4.443 4.968 7.861 -0.1606 -2.4446 -1.1196 + 4396TIP3 H232058 4.551 4.900 7.942 -0.0723 0.2411 1.1632 + 4397TIP3 OH232059 2.836 2.977 1.019 -0.3040 0.8526 0.1273 + 4397TIP3 H132060 2.830 2.927 1.100 0.1879 0.9811 0.2469 + 4397TIP3 H232061 2.745 3.000 0.997 -0.6349 -0.8294 -0.3992 + 4398TIP3 OH232062 6.153 1.710 0.117 0.2571 -0.1413 0.4271 + 4398TIP3 H132063 6.093 1.771 0.074 -0.9454 -1.2481 0.4719 + 4398TIP3 H232064 6.181 1.650 0.047 1.4067 0.4111 0.3870 + 4399TIP3 OH232065 4.223 6.458 1.690 0.2277 0.0905 -0.5726 + 4399TIP3 H132066 4.217 6.363 1.701 0.0641 0.2089 0.4553 + 4399TIP3 H232067 4.286 6.470 1.618 0.5280 -0.7824 -0.4674 + 4400TIP3 OH232068 0.327 6.608 0.946 -0.1152 -0.4842 -0.2981 + 4400TIP3 H132069 0.348 6.702 0.950 -2.5107 0.2096 -1.9486 + 4400TIP3 H232070 0.261 6.595 1.014 0.3826 -1.0616 0.0877 + 4401TIP3 OH232071 5.741 4.020 9.202 0.2192 -0.0977 0.3987 + 4401TIP3 H132072 5.672 3.981 9.256 -0.8436 0.1657 -0.7077 + 4401TIP3 H232073 5.778 4.089 9.256 -2.6872 2.0511 -0.0627 + 4402TIP3 OH232074 3.755 4.806 7.105 0.4682 0.0011 0.0177 + 4402TIP3 H132075 3.691 4.867 7.069 0.5134 1.1379 1.7431 + 4402TIP3 H232076 3.728 4.720 7.071 -3.4221 0.0317 2.3824 + 4403TIP3 OH232077 6.471 6.542 8.959 -0.1998 -0.4073 0.3118 + 4403TIP3 H132078 6.394 6.553 8.903 -0.0610 1.4707 0.4596 + 4403TIP3 H232079 6.500 6.452 8.940 -0.7691 -0.2095 -1.8310 + 4404TIP3 OH232080 5.615 4.687 2.007 0.4177 -0.5152 0.1791 + 4404TIP3 H132081 5.535 4.654 2.047 0.9520 -1.6529 0.3469 + 4404TIP3 H232082 5.635 4.625 1.937 1.4765 -0.6065 0.5379 + 4405TIP3 OH232083 2.603 1.716 3.027 -0.1467 0.5206 0.1309 + 4405TIP3 H132084 2.540 1.718 2.955 -1.1469 0.1921 0.9694 + 4405TIP3 H232085 2.550 1.730 3.105 0.8359 0.2846 0.8554 + 4406TIP3 OH232086 6.543 3.394 1.749 0.2949 0.1498 0.0151 + 4406TIP3 H132087 6.529 3.312 1.797 1.4282 -0.5660 -0.8219 + 4406TIP3 H232088 6.538 3.369 1.656 0.8807 0.9713 -0.2563 + 4407TIP3 OH232089 0.979 5.282 1.438 -0.4031 -0.0197 -0.1837 + 4407TIP3 H132090 0.959 5.335 1.516 2.3534 -0.6285 1.0427 + 4407TIP3 H232091 0.940 5.197 1.456 -1.4959 0.4088 -0.4209 + 4408TIP3 OH232092 3.321 5.905 0.624 -0.1922 -0.6667 -0.3906 + 4408TIP3 H132093 3.390 5.858 0.578 0.4337 -0.5066 0.3660 + 4408TIP3 H232094 3.285 5.966 0.559 1.4414 0.3641 -0.3684 + 4409TIP3 OH232095 6.548 2.396 0.966 -0.2134 -0.0631 -0.2696 + 4409TIP3 H132096 6.485 2.422 1.033 0.0319 -0.4016 0.0946 + 4409TIP3 H232097 6.627 2.446 0.987 0.2134 -0.9743 0.3453 + 4410TIP3 OH232098 4.728 1.289 3.202 0.1806 0.2232 0.3762 + 4410TIP3 H132099 4.641 1.253 3.186 -1.0177 2.3768 1.5588 + 4410TIP3 H232100 4.762 1.239 3.277 -0.1024 -0.5000 0.0242 + 4411TIP3 OH232101 3.472 6.461 7.652 -0.4339 0.0399 -0.1830 + 4411TIP3 H132102 3.562 6.429 7.646 -0.5733 -0.8501 1.5505 + 4411TIP3 H232103 3.476 6.531 7.717 -1.2853 -1.5973 1.7727 + 4412TIP3 OH232104 3.932 4.593 6.343 0.2492 0.1884 0.5031 + 4412TIP3 H132105 3.925 4.687 6.354 1.5250 0.2494 1.0219 + 4412TIP3 H232106 3.842 4.561 6.346 -0.3416 1.5293 -1.1964 + 4413TIP3 OH232107 4.374 3.687 0.619 -0.6334 -0.4762 0.4039 + 4413TIP3 H132108 4.383 3.740 0.539 0.1870 -1.9105 -0.4969 + 4413TIP3 H232109 4.355 3.751 0.688 1.0381 1.0942 -0.4962 + 4414TIP3 OH232110 5.531 3.850 0.687 -0.5715 -0.2081 0.4450 + 4414TIP3 H132111 5.439 3.850 0.716 -1.3342 1.9361 -1.6487 + 4414TIP3 H232112 5.539 3.929 0.634 1.5608 -2.1138 -2.3506 + 4415TIP3 OH232113 6.377 4.314 7.464 -0.8923 0.1344 0.2210 + 4415TIP3 H132114 6.356 4.242 7.524 -0.8114 -1.7970 -1.8842 + 4415TIP3 H232115 6.327 4.294 7.385 2.2306 0.0610 -1.9276 + 4416TIP3 OH232116 3.446 1.865 0.161 -0.0476 0.5257 -0.2983 + 4416TIP3 H132117 3.493 1.789 0.197 -0.9643 0.0792 0.0016 + 4416TIP3 H232118 3.388 1.893 0.232 0.6741 1.8796 -0.2024 + 4417TIP3 OH232119 6.295 5.645 2.009 -0.3509 0.2934 -0.0936 + 4417TIP3 H132120 6.211 5.625 1.967 -1.5240 -0.4103 2.4564 + 4417TIP3 H232121 6.273 5.704 2.081 0.9901 -1.5720 1.9700 + 4418TIP3 OH232122 2.180 6.559 8.134 0.1804 0.1028 -0.6748 + 4418TIP3 H132123 2.232 6.484 8.107 -0.1167 -0.9634 1.5081 + 4418TIP3 H232124 2.179 6.555 8.230 -2.1781 1.2601 -0.5629 + 4419TIP3 OH232125 5.820 0.962 2.855 -0.0363 -0.1279 0.9831 + 4419TIP3 H132126 5.784 0.897 2.795 1.5023 -1.1122 1.0507 + 4419TIP3 H232127 5.854 1.031 2.799 0.8048 -0.7322 0.7165 + 4420TIP3 OH232128 0.929 1.728 8.846 -0.4466 -0.1583 0.3584 + 4420TIP3 H132129 0.950 1.635 8.854 2.2133 0.3587 0.4477 + 4420TIP3 H232130 0.836 1.730 8.825 -0.6023 -2.8198 0.4348 + 4421TIP3 OH232131 3.720 0.980 9.690 -0.3066 0.1380 -0.4708 + 4421TIP3 H132132 3.815 0.980 9.697 -0.2998 -0.8342 -0.4666 + 4421TIP3 H232133 3.691 0.920 9.758 -1.0484 1.9473 0.8752 + 4422TIP3 OH232134 4.101 2.240 1.929 0.0920 -0.4408 0.2092 + 4422TIP3 H132135 4.158 2.169 1.899 -0.0262 -0.6280 0.4267 + 4422TIP3 H232136 4.159 2.301 1.975 0.7002 0.9788 -2.2545 + 4423TIP3 OH232137 1.816 5.753 1.282 0.4945 -0.5023 0.1959 + 4423TIP3 H132138 1.748 5.762 1.350 0.4494 2.4108 -0.1089 + 4423TIP3 H232139 1.784 5.683 1.225 -0.6807 -1.3235 1.7687 + 4424TIP3 OH232140 5.741 0.187 7.793 -0.1990 0.1773 -0.3652 + 4424TIP3 H132141 5.708 0.098 7.808 -1.8105 0.7568 -0.3717 + 4424TIP3 H232142 5.827 0.173 7.753 -0.6287 -1.3882 -0.8334 + 4425TIP3 OH232143 1.300 2.644 9.218 -0.1367 -0.2147 0.1365 + 4425TIP3 H132144 1.314 2.731 9.254 -0.1314 0.1721 -0.7705 + 4425TIP3 H232145 1.249 2.658 9.139 0.3126 -0.9807 -0.3099 + 4426TIP3 OH232146 3.016 2.272 1.169 -0.4589 -0.1105 0.2954 + 4426TIP3 H132147 3.110 2.261 1.182 -0.3172 -0.4092 -0.9060 + 4426TIP3 H232148 2.976 2.198 1.215 -0.0269 -0.6691 -0.2132 + 4427TIP3 OH232149 6.224 2.673 7.843 1.2096 0.2399 0.8304 + 4427TIP3 H132150 6.288 2.700 7.778 -0.4214 -0.8805 -1.3669 + 4427TIP3 H232151 6.150 2.732 7.829 -0.5846 -2.2269 -0.9280 + 4428TIP3 OH232152 5.052 4.884 9.387 -0.0534 -0.4806 -0.5199 + 4428TIP3 H132153 5.005 4.807 9.419 -0.4006 0.7343 2.1330 + 4428TIP3 H232154 5.144 4.857 9.383 -0.1103 -0.9048 0.8205 + 4429TIP3 OH232155 0.046 4.241 8.559 0.2051 0.4089 -0.3947 + 4429TIP3 H132156 0.052 4.335 8.541 0.5569 0.9601 2.1900 + 4429TIP3 H232157 0.114 4.202 8.505 -0.0274 1.5958 -1.6094 + 4430TIP3 OH232158 4.891 1.980 2.140 0.4623 0.3738 -0.8031 + 4430TIP3 H132159 4.814 2.035 2.155 -0.5231 -1.0228 -0.5400 + 4430TIP3 H232160 4.859 1.891 2.150 2.8808 -0.3098 3.6503 + 4431TIP3 OH232161 5.332 5.218 9.679 0.0337 0.2889 0.1278 + 4431TIP3 H132162 5.270 5.149 9.654 -2.0334 2.2656 -0.5404 + 4431TIP3 H232163 5.372 5.244 9.596 -1.0695 1.5479 -0.0442 + 4432TIP3 OH232164 6.239 4.239 0.695 0.1322 0.2578 -0.6160 + 4432TIP3 H132165 6.285 4.184 0.759 0.3566 1.4967 0.3327 + 4432TIP3 H232166 6.162 4.269 0.742 0.3006 1.1914 -0.9281 + 4433TIP3 OH232167 6.267 2.593 2.421 0.0064 0.1764 0.0234 + 4433TIP3 H132168 6.269 2.497 2.420 -2.3708 0.0629 0.4495 + 4433TIP3 H232169 6.282 2.618 2.330 0.3928 -0.6046 -0.1413 + 4434TIP3 OH232170 5.660 5.518 7.666 0.5635 0.1874 -0.1426 + 4434TIP3 H132171 5.668 5.454 7.737 -1.3240 -0.2234 -0.2513 + 4434TIP3 H232172 5.706 5.595 7.699 0.2389 -0.1967 1.2994 + 4435TIP3 OH232173 1.886 1.422 0.157 -0.4494 -0.5739 0.1309 + 4435TIP3 H132174 1.812 1.468 0.118 -1.4376 -1.6745 0.6346 + 4435TIP3 H232175 1.860 1.330 0.156 1.0103 -1.0217 0.1319 + 4436TIP3 OH232176 0.174 5.624 2.465 -0.4677 -0.0259 0.0049 + 4436TIP3 H132177 0.196 5.642 2.557 -1.7520 -1.3681 0.6119 + 4436TIP3 H232178 0.243 5.668 2.416 0.3481 0.6051 1.6135 + 4437TIP3 OH232179 4.117 2.621 8.678 0.4639 0.1554 0.6646 + 4437TIP3 H132180 4.054 2.694 8.680 1.0321 0.6924 -0.4232 + 4437TIP3 H232181 4.075 2.555 8.622 0.3286 -0.0195 0.9639 + 4438TIP3 OH232182 2.609 1.512 2.350 0.3631 0.8536 -0.5325 + 4438TIP3 H132183 2.699 1.480 2.354 -0.4454 -1.6919 -0.2558 + 4438TIP3 H232184 2.604 1.560 2.267 2.3599 2.5712 0.2627 + 4439TIP3 OH232185 2.478 1.096 8.695 -0.7099 0.3576 -0.1334 + 4439TIP3 H132186 2.549 1.158 8.679 -0.2263 -0.0319 0.4998 + 4439TIP3 H232187 2.399 1.142 8.665 -0.3695 1.3167 0.4013 + 4440TIP3 OH232188 1.366 0.751 9.922 0.3042 0.1603 -0.6938 + 4440TIP3 H132189 1.313 0.823 9.957 0.8242 0.8772 -1.3548 + 4440TIP3 H232190 1.441 0.794 9.881 1.3993 -0.8372 0.1982 + 4441TIP3 OH232191 2.355 5.952 1.481 0.1585 0.3432 -0.6928 + 4441TIP3 H132192 2.384 5.865 1.452 0.2688 0.6036 -1.3718 + 4441TIP3 H232193 2.278 5.934 1.536 0.9675 -0.2768 0.2844 + 4442TIP3 OH232194 5.970 2.354 9.207 -0.5241 0.1777 0.0071 + 4442TIP3 H132195 5.966 2.262 9.233 -0.6040 -0.1206 -1.0136 + 4442TIP3 H232196 6.056 2.363 9.167 -0.7333 0.4108 -0.3872 + 4443TIP3 OH232197 4.290 4.651 7.832 -0.2933 0.1255 0.0978 + 4443TIP3 H132198 4.240 4.719 7.875 -1.9793 1.0123 -2.9977 + 4443TIP3 H232199 4.234 4.574 7.834 -0.8461 0.4662 -1.3387 + 4444TIP3 OH232200 4.461 4.426 0.924 0.1158 -0.1491 -0.5518 + 4444TIP3 H132201 4.534 4.489 0.925 0.5053 -0.4397 -2.9169 + 4444TIP3 H232202 4.400 4.463 0.860 -1.4773 -0.2950 0.8467 + 4445TIP3 OH232203 4.975 1.655 1.909 -0.5693 0.3203 -0.3614 + 4445TIP3 H132204 5.064 1.690 1.911 -1.1724 2.0293 -1.1674 + 4445TIP3 H232205 4.969 1.598 1.985 1.1698 0.2844 -0.2268 + 4446TIP3 OH232206 0.511 5.922 2.189 -0.1319 -0.2488 0.4864 + 4446TIP3 H132207 0.538 5.978 2.262 -0.3530 0.3336 0.1291 + 4446TIP3 H232208 0.494 5.983 2.118 0.7232 -0.8587 -0.2565 + 4447TIP3 OH232209 4.517 0.219 1.870 -0.2125 -0.5814 -0.1753 + 4447TIP3 H132210 4.598 0.222 1.922 -0.1720 1.5715 -0.2857 + 4447TIP3 H232211 4.500 0.125 1.859 2.3776 -1.1232 -0.3267 + 4448TIP3 OH232212 6.586 2.768 0.005 -0.5805 0.2507 -0.2140 + 4448TIP3 H132213 6.627 2.712 0.071 0.2335 -0.2563 -1.1301 + 4448TIP3 H232214 6.492 2.753 0.017 -0.5475 1.2033 1.7101 + 4449TIP3 OH232215 0.024 5.304 8.596 -0.1548 0.1198 0.2329 + 4449TIP3 H132216 -0.012 5.333 8.513 -0.1955 -0.1961 0.1385 + 4449TIP3 H232217 -0.035 5.340 8.662 -0.2421 0.1963 0.1128 + 4450TIP3 OH232218 2.791 6.278 0.491 -0.3376 0.5577 -0.0111 + 4450TIP3 H132219 2.883 6.268 0.469 -0.2619 1.7632 -0.2802 + 4450TIP3 H232220 2.745 6.273 0.407 -0.4313 0.8670 0.0198 + 4451TIP3 OH232221 2.962 2.508 2.639 0.1969 -0.2481 0.0436 + 4451TIP3 H132222 2.916 2.431 2.606 -1.1378 0.7479 -0.5286 + 4451TIP3 H232223 2.894 2.576 2.643 1.3387 0.8967 0.5192 + 4452TIP3 OH232224 1.058 3.033 7.498 -0.1719 -0.7098 0.2853 + 4452TIP3 H132225 1.015 3.100 7.444 1.7102 0.6120 0.3247 + 4452TIP3 H232226 1.113 2.985 7.436 0.8376 -0.1733 0.7472 + 4453TIP3 OH232227 3.552 1.794 0.997 0.3096 -0.4712 -0.4861 + 4453TIP3 H132228 3.516 1.777 0.910 1.0512 -0.7258 -0.7580 + 4453TIP3 H232229 3.508 1.730 1.054 -2.5427 1.7327 -0.0044 + 4454TIP3 OH232230 1.592 1.581 9.476 0.0098 0.0021 0.5418 + 4454TIP3 H132231 1.598 1.665 9.432 -1.0530 0.0649 0.4890 + 4454TIP3 H232232 1.534 1.529 9.422 -0.1542 -0.4182 1.1064 + 4455TIP3 OH232233 6.278 1.597 9.003 0.4938 -0.0048 0.0446 + 4455TIP3 H132234 6.210 1.648 9.046 -0.1163 -0.7130 -0.0535 + 4455TIP3 H232235 6.280 1.631 8.914 -0.7852 -0.9400 -0.3863 + 4456TIP3 OH232236 0.091 6.638 0.497 0.4591 -0.0582 -0.6183 + 4456TIP3 H132237 0.162 6.702 0.502 -0.0919 0.6234 -1.4186 + 4456TIP3 H232238 0.132 6.561 0.455 0.7773 0.2482 -0.8742 + 4457TIP3 OH232239 0.424 5.484 1.742 0.2599 0.0920 0.8220 + 4457TIP3 H132240 0.334 5.507 1.723 0.4114 0.2355 0.2757 + 4457TIP3 H232241 0.422 5.389 1.756 0.5450 -0.4931 -2.4624 + 4458TIP3 OH232242 3.817 6.349 0.355 -0.1084 -0.3550 0.1614 + 4458TIP3 H132243 3.879 6.278 0.342 0.8601 0.3612 0.7733 + 4458TIP3 H232244 3.746 6.330 0.294 -0.5634 -2.6041 1.2540 + 4459TIP3 OH232245 5.242 0.614 1.922 0.8405 -0.1442 -0.7387 + 4459TIP3 H132246 5.333 0.585 1.912 0.6161 -0.9720 -0.4783 + 4459TIP3 H232247 5.247 0.686 1.984 1.1745 -1.1372 0.4318 + 4460TIP3 OH232248 1.380 2.338 8.943 0.6270 -0.0651 -0.4651 + 4460TIP3 H132249 1.452 2.320 8.883 1.9789 -0.1403 1.0900 + 4460TIP3 H232250 1.408 2.415 8.992 -0.2299 -0.2558 0.3574 + 4461TIP3 OH232251 1.068 6.340 7.445 0.1312 -0.4521 0.2096 + 4461TIP3 H132252 1.159 6.342 7.417 0.0828 -1.4289 -0.0466 + 4461TIP3 H232253 1.058 6.256 7.490 -0.5811 -0.2456 0.4602 + 4462TIP3 OH232254 0.846 3.560 0.018 -0.0138 -0.7007 -0.0841 + 4462TIP3 H132255 0.859 3.588 0.109 -0.6736 1.9707 -0.6981 + 4462TIP3 H232256 0.932 3.570 -0.022 -0.2325 0.6406 -0.2885 + 4463TIP3 OH232257 6.679 4.041 9.483 -0.2240 0.6966 -0.1514 + 4463TIP3 H132258 6.721 4.106 9.428 -1.1387 1.3532 -0.0977 + 4463TIP3 H232259 6.735 4.033 9.560 -0.4692 1.9704 0.1849 + 4464TIP3 OH232260 6.271 1.319 9.349 -0.0092 -0.6245 0.4048 + 4464TIP3 H132261 6.236 1.281 9.268 -1.1803 -2.6710 1.7984 + 4464TIP3 H232262 6.265 1.249 9.413 2.7242 0.3042 1.8380 + 4465TIP3 OH232263 5.272 0.695 8.575 0.3056 0.3010 -1.0648 + 4465TIP3 H132264 5.333 0.757 8.616 -0.7901 1.9200 -1.7682 + 4465TIP3 H232265 5.327 0.622 8.547 1.5584 0.6425 0.3479 + 4466TIP3 OH232266 2.314 3.076 7.631 0.1592 0.3603 0.1796 + 4466TIP3 H132267 2.315 3.106 7.540 -1.6515 -0.1368 -0.0353 + 4466TIP3 H232268 2.300 3.156 7.682 0.9536 0.6069 0.0303 + 4467TIP3 OH232269 4.092 2.385 1.055 0.5015 -0.2066 -0.3300 + 4467TIP3 H132270 4.003 2.403 1.024 -0.6484 -0.1042 2.6346 + 4467TIP3 H232271 4.149 2.412 0.984 -1.6881 3.1434 -1.0425 + 4468TIP3 OH232272 4.119 2.522 8.257 -0.1147 -0.0645 0.6484 + 4468TIP3 H132273 4.162 2.475 8.328 -0.8478 -0.1789 1.0281 + 4468TIP3 H232274 4.038 2.556 8.296 0.0768 0.9523 0.2128 + 4469TIP3 OH232275 0.321 6.645 8.218 -0.3669 -0.2081 -0.1666 + 4469TIP3 H132276 0.363 6.591 8.285 1.1509 0.1612 -0.7715 + 4469TIP3 H232277 0.325 6.734 8.254 -0.5891 -0.1655 -0.2501 + 4470TIP3 OH232278 1.121 5.151 9.571 0.1777 -0.4546 0.4277 + 4470TIP3 H132279 1.067 5.080 9.605 1.7013 -1.6479 0.4657 + 4470TIP3 H232280 1.061 5.204 9.519 -1.4492 -0.5591 2.0778 + 4471TIP3 OH232281 1.590 1.356 2.211 0.2829 0.0754 -0.3655 + 4471TIP3 H132282 1.668 1.335 2.161 1.5010 -0.5471 1.6970 + 4471TIP3 H232283 1.526 1.289 2.187 1.6760 -1.7046 0.7076 + 4472TIP3 OH232284 5.229 1.043 1.326 0.4762 0.4808 -0.3900 + 4472TIP3 H132285 5.250 0.959 1.284 1.1930 0.4276 0.0626 + 4472TIP3 H232286 5.205 1.100 1.253 1.6795 0.3802 -0.8804 + 4473TIP3 OH232287 4.206 3.022 6.749 0.1798 0.6413 -0.0946 + 4473TIP3 H132288 4.115 3.002 6.730 0.1828 -1.1247 1.4325 + 4473TIP3 H232289 4.252 3.007 6.667 -0.5487 -1.0560 -0.2208 + 4474TIP3 OH232290 3.688 3.548 8.103 0.1353 -0.3941 0.0464 + 4474TIP3 H132291 3.713 3.498 8.026 2.2574 -0.7196 0.8901 + 4474TIP3 H232292 3.695 3.640 8.077 1.0671 -0.5012 -0.1028 + 4475TIP3 OH232293 0.865 0.704 8.104 0.4923 0.1124 -0.1767 + 4475TIP3 H132294 0.788 0.696 8.161 1.1146 -1.0295 0.5463 + 4475TIP3 H232295 0.939 0.681 8.161 0.9883 -2.8575 -1.8316 + 4476TIP3 OH232296 3.016 6.670 1.292 -0.2194 0.1399 0.1452 + 4476TIP3 H132297 2.986 6.594 1.341 -1.3450 0.6876 0.3581 + 4476TIP3 H232298 2.988 6.745 1.345 -0.0006 0.7166 -0.5312 + 4477TIP3 OH232299 2.091 0.646 1.895 0.2184 -0.0766 -0.3094 + 4477TIP3 H132300 2.028 0.620 1.827 -0.0549 -0.8766 0.2311 + 4477TIP3 H232301 2.132 0.564 1.922 0.9552 0.3448 -0.1169 + 4478TIP3 OH232302 0.546 6.163 9.961 0.8035 -0.5051 0.0390 + 4478TIP3 H132303 0.592 6.115 10.029 0.6187 -0.7781 -0.0270 + 4478TIP3 H232304 0.607 6.164 9.887 0.0865 -2.3402 -0.6465 + 4479TIP3 OH232305 6.525 2.101 9.593 -0.5967 0.1764 -0.3255 + 4479TIP3 H132306 6.604 2.126 9.543 0.2090 -0.3980 0.6220 + 4479TIP3 H232307 6.536 2.143 9.678 0.5714 -2.8047 1.1636 + 4480TIP3 OH232308 6.323 5.189 1.669 -0.1316 0.1390 -0.4249 + 4480TIP3 H132309 6.228 5.188 1.677 -0.1931 -0.2092 -1.1089 + 4480TIP3 H232310 6.339 5.200 1.575 0.4789 -1.2675 -0.5112 + 4481TIP3 OH232311 1.865 2.723 1.776 -0.3849 0.2319 -0.0162 + 4481TIP3 H132312 1.882 2.714 1.682 -1.7515 0.5412 -0.3088 + 4481TIP3 H232313 1.920 2.797 1.803 0.6922 -0.4085 -0.3693 + 4482TIP3 OH232314 0.321 5.221 8.996 -0.4237 -0.0848 0.4145 + 4482TIP3 H132315 0.324 5.312 8.965 -0.9838 -0.7709 -1.7913 + 4482TIP3 H232316 0.281 5.228 9.083 0.0907 1.8258 0.5579 + 4483TIP3 OH232317 3.023 3.096 8.518 -0.6979 0.6676 0.1171 + 4483TIP3 H132318 3.041 3.101 8.425 0.0373 -1.6108 0.0764 + 4483TIP3 H232319 3.109 3.102 8.560 -0.6109 -1.6210 0.4068 + 4484TIP3 OH232320 6.633 4.983 9.505 0.2081 -0.7452 -0.3786 + 4484TIP3 H132321 6.550 4.964 9.549 0.5737 1.2430 1.2886 + 4484TIP3 H232322 6.610 4.993 9.413 -1.7473 1.5026 0.2849 + 4485TIP3 OH232323 4.508 4.653 7.529 0.1546 -0.3460 -0.4145 + 4485TIP3 H132324 4.488 4.672 7.437 -0.8272 0.0039 -0.1446 + 4485TIP3 H232325 4.547 4.735 7.561 1.0010 -0.6511 -0.6544 + 4486TIP3 OH232326 5.556 6.578 9.218 0.9810 0.0305 0.1484 + 4486TIP3 H132327 5.640 6.584 9.263 1.0651 -0.6305 0.0914 + 4486TIP3 H232328 5.509 6.509 9.264 1.0671 -0.6539 -0.7466 + 4487TIP3 OH232329 3.123 4.979 0.236 0.0530 0.6257 0.0718 + 4487TIP3 H132330 3.140 4.901 0.288 0.9810 1.7811 1.6103 + 4487TIP3 H232331 3.079 5.039 0.296 -0.1705 1.4820 -0.9168 + 4488TIP3 OH232332 0.993 1.390 9.393 -0.3576 0.0680 -0.5445 + 4488TIP3 H132333 0.999 1.370 9.299 -0.7939 -0.1768 -0.5241 + 4488TIP3 H232334 1.082 1.415 9.418 -0.3550 0.6941 -1.1471 + 4489TIP3 OH232335 5.603 4.662 2.671 -0.1082 0.3849 -0.4194 + 4489TIP3 H132336 5.567 4.739 2.628 3.6522 2.3407 -0.4287 + 4489TIP3 H232337 5.581 4.673 2.763 -0.7356 0.7716 -0.6127 + 4490TIP3 OH232338 2.508 2.377 1.947 0.0549 -0.2393 0.4336 + 4490TIP3 H132339 2.590 2.399 1.991 -0.7182 2.1950 0.8300 + 4490TIP3 H232340 2.452 2.453 1.963 -2.1144 -1.6235 -0.2463 + 4491TIP3 OH232341 3.988 5.214 8.356 -0.0197 -0.1071 -0.1967 + 4491TIP3 H132342 3.941 5.296 8.338 -1.2857 -0.7088 0.1896 + 4491TIP3 H232343 3.956 5.153 8.289 -1.9731 -1.3155 1.7083 + 4492TIP3 OH232344 2.683 4.232 7.954 0.1844 1.0415 0.2461 + 4492TIP3 H132345 2.716 4.242 7.864 -0.8246 0.9881 -0.1457 + 4492TIP3 H232346 2.629 4.153 7.951 -0.7505 1.6539 0.6246 + 4493TIP3 OH232347 4.956 2.196 9.713 0.3286 0.1257 0.7366 + 4493TIP3 H132348 4.941 2.120 9.657 2.0798 0.2818 -0.0313 + 4493TIP3 H232349 4.900 2.182 9.789 -0.9145 -0.8922 -0.3247 + 4494TIP3 OH232350 2.784 2.720 9.833 -0.1157 -0.1917 0.0989 + 4494TIP3 H132351 2.840 2.784 9.877 0.0561 -1.5706 2.0052 + 4494TIP3 H232352 2.701 2.724 9.881 -1.1457 0.6559 -1.6513 + 4495TIP3 OH232353 0.985 0.219 1.865 0.5627 -0.0056 0.5059 + 4495TIP3 H132354 1.025 0.132 1.857 0.2061 0.0039 -2.7298 + 4495TIP3 H232355 0.891 0.203 1.868 0.5188 0.2136 3.3710 + 4496TIP3 OH232356 2.592 3.418 7.260 -0.0664 -0.0275 0.0674 + 4496TIP3 H132357 2.687 3.422 7.269 0.0849 -0.1103 -1.2654 + 4496TIP3 H232358 2.577 3.415 7.165 -1.4297 0.8056 0.2205 + 4497TIP3 OH232359 1.526 4.902 2.257 0.1252 -0.6432 -0.4603 + 4497TIP3 H132360 1.589 4.844 2.212 -0.9584 -0.7728 -1.8862 + 4497TIP3 H232361 1.569 4.987 2.259 0.3886 -0.7451 -1.3688 + 4498TIP3 OH232362 5.771 0.323 8.991 0.0941 0.2474 -0.9247 + 4498TIP3 H132363 5.768 0.367 9.076 -1.4685 -2.0670 0.3433 + 4498TIP3 H232364 5.861 0.291 8.983 0.5425 1.4012 -0.6886 + 4499TIP3 OH232365 3.169 2.964 9.440 -0.3155 -0.8007 0.2536 + 4499TIP3 H132366 3.217 2.893 9.483 -0.9937 -0.8436 0.9632 + 4499TIP3 H232367 3.099 2.920 9.391 -0.5054 -0.6477 0.3863 + 4500TIP3 OH232368 0.256 1.487 1.288 -0.6075 0.4384 0.0645 + 4500TIP3 H132369 0.333 1.543 1.281 0.9033 -1.4176 0.6830 + 4500TIP3 H232370 0.202 1.528 1.356 1.2207 0.3597 1.6578 + 4501TIP3 OH232371 2.836 5.079 2.455 -0.2617 -0.0638 -0.3413 + 4501TIP3 H132372 2.782 5.118 2.386 0.0959 -0.6513 -0.9608 + 4501TIP3 H232373 2.774 5.033 2.512 -0.4464 -0.4344 -0.8452 + 4502TIP3 OH232374 3.622 1.036 1.931 -0.5385 -0.7216 -0.3370 + 4502TIP3 H132375 3.694 1.091 1.901 -0.0479 -0.9280 0.4279 + 4502TIP3 H232376 3.600 0.982 1.855 -0.7414 0.2235 -0.9625 + 4503TIP3 OH232377 4.139 1.981 8.475 0.3570 -0.1266 0.4777 + 4503TIP3 H132378 4.193 2.028 8.539 1.5383 -0.7409 -0.0560 + 4503TIP3 H232379 4.128 1.894 8.512 -1.2760 0.3043 1.1378 + 4504TIP3 OH232380 0.359 4.890 2.996 -0.3427 -0.0991 -0.7776 + 4504TIP3 H132381 0.447 4.858 3.016 0.2309 2.5238 1.7527 + 4504TIP3 H232382 0.371 4.946 2.920 -0.3401 -1.6284 -1.9353 + 4505TIP3 OH232383 6.119 5.755 9.521 0.1643 -0.3330 -0.0753 + 4505TIP3 H132384 6.107 5.824 9.455 -1.4311 0.4091 0.9229 + 4505TIP3 H232385 6.165 5.799 9.593 -2.5291 0.3732 1.3967 + 4506TIP3 OH232386 2.042 2.211 9.931 -0.3982 0.8430 -0.5246 + 4506TIP3 H132387 2.128 2.169 9.933 0.3497 2.1113 -2.5563 + 4506TIP3 H232388 1.993 2.164 9.863 -0.2820 1.8400 -1.3401 + 4507TIP3 OH232389 2.079 1.940 1.242 0.0435 0.1514 -0.6680 + 4507TIP3 H132390 2.165 1.973 1.214 -0.1491 0.4775 -0.8879 + 4507TIP3 H232391 2.018 1.980 1.180 -0.3084 0.2511 -0.2583 + 4508TIP3 OH232392 2.744 4.153 9.259 0.4826 0.2128 -0.2211 + 4508TIP3 H132393 2.664 4.124 9.216 -0.9756 2.9357 0.4544 + 4508TIP3 H232394 2.756 4.092 9.332 -0.4453 -0.7651 -0.8528 + 4509TIP3 OH232395 4.022 0.749 0.242 -0.2000 0.0665 -0.1896 + 4509TIP3 H132396 4.085 0.736 0.170 -0.8432 -0.6382 -0.6424 + 4509TIP3 H232397 3.974 0.828 0.218 0.2288 0.3729 -0.0499 + 4510TIP3 OH232398 3.472 1.630 3.361 -0.0417 -0.1805 -0.2242 + 4510TIP3 H132399 3.467 1.535 3.346 -0.2958 -0.3505 0.8489 + 4510TIP3 H232400 3.381 1.658 3.368 0.0580 -0.0289 0.4593 + 4511TIP3 OH232401 1.543 4.287 2.310 -0.4744 0.0658 -0.0043 + 4511TIP3 H132402 1.613 4.352 2.298 -2.5929 2.5627 0.1662 + 4511TIP3 H232403 1.509 4.305 2.398 -2.0387 -0.2847 -0.5040 + 4512TIP3 OH232404 1.773 0.395 8.482 -0.0541 -0.2412 -0.1395 + 4512TIP3 H132405 1.742 0.305 8.472 -1.7582 0.5371 -2.8389 + 4512TIP3 H232406 1.709 0.435 8.542 -0.6186 -0.2848 -0.6985 + 4513TIP3 OH232407 3.722 2.257 1.313 -0.2666 -0.1106 -0.4594 + 4513TIP3 H132408 3.692 2.184 1.259 -1.1245 -1.1165 1.2806 + 4513TIP3 H232409 3.809 2.279 1.278 0.2076 -2.2471 -0.7794 + 4514TIP3 OH232410 0.701 4.239 3.110 0.2041 0.1934 0.5576 + 4514TIP3 H132411 0.727 4.174 3.045 0.3418 -1.6350 2.3382 + 4514TIP3 H232412 0.636 4.194 3.165 -1.5202 2.3610 0.4431 + 4515TIP3 OH232413 6.089 6.177 7.654 0.1042 0.5111 0.3292 + 4515TIP3 H132414 6.179 6.162 7.685 -0.1956 1.2160 1.6373 + 4515TIP3 H232415 6.067 6.098 7.605 0.6505 -0.6970 1.9207 + 4516TIP3 OH232416 6.370 3.352 0.762 0.3249 0.2819 0.1507 + 4516TIP3 H132417 6.455 3.310 0.776 1.6553 2.2073 -1.5293 + 4516TIP3 H232418 6.384 3.410 0.687 -3.0177 -0.7460 -1.4696 + 4517TIP3 OH232419 2.108 0.236 0.907 0.4295 -0.0311 -0.1263 + 4517TIP3 H132420 2.022 0.272 0.929 0.7211 0.5109 0.1533 + 4517TIP3 H232421 2.170 0.302 0.939 0.9022 0.4488 -1.9329 + 4518TIP3 OH232422 1.929 0.190 0.130 -0.3251 0.1640 0.0295 + 4518TIP3 H132423 1.941 0.157 0.042 -0.2338 -0.4280 0.2596 + 4518TIP3 H232424 1.842 0.231 0.129 -0.9978 -1.2204 0.0773 + 4519TIP3 OH232425 5.309 0.222 9.251 -0.2229 -0.2102 -0.8270 + 4519TIP3 H132426 5.402 0.209 9.235 -0.5208 -1.0884 -2.0102 + 4519TIP3 H232427 5.297 0.200 9.343 0.3850 -2.2806 -1.2038 + 4520TIP3 OH232428 5.209 2.642 7.755 -0.4002 -0.3212 0.1813 + 4520TIP3 H132429 5.155 2.643 7.835 2.1694 -1.4644 2.0555 + 4520TIP3 H232430 5.269 2.716 7.766 -1.1690 0.6462 -1.6563 + 4521TIP3 OH232431 1.230 1.647 2.206 0.0285 -0.1325 0.0024 + 4521TIP3 H132432 1.233 1.630 2.300 1.1977 -0.9807 -0.1649 + 4521TIP3 H232433 1.217 1.741 2.198 -1.9778 -0.2726 0.9958 + 4522TIP3 OH232434 6.009 3.714 9.177 0.0151 0.1362 0.4300 + 4522TIP3 H132435 5.955 3.745 9.250 -0.3700 -0.3262 0.3444 + 4522TIP3 H232436 5.982 3.623 9.165 0.1959 0.1648 -0.1891 + 4523TIP3 OH232437 6.195 5.652 7.697 -0.6524 -0.1552 0.2707 + 4523TIP3 H132438 6.280 5.610 7.710 -0.2082 0.8049 0.5618 + 4523TIP3 H232439 6.216 5.740 7.666 -1.4803 0.5429 1.5939 + 4524TIP3 OH232440 5.426 5.897 6.670 -0.3213 -0.2499 -0.7825 + 4524TIP3 H132441 5.331 5.896 6.674 -0.5612 4.3586 -0.7135 + 4524TIP3 H232442 5.446 5.884 6.577 -1.0751 -0.1226 -0.9651 + 4525TIP3 OH232443 4.148 0.245 0.015 0.1151 0.3088 -0.2045 + 4525TIP3 H132444 4.117 0.240 -0.075 -0.6846 1.3470 -0.0026 + 4525TIP3 H232445 4.095 0.182 0.063 0.9708 -0.7069 -0.5585 + 4526TIP3 OH232446 4.446 3.012 2.292 0.0576 0.1716 -0.5005 + 4526TIP3 H132447 4.524 2.956 2.289 -0.1680 -0.4463 2.2329 + 4526TIP3 H232448 4.481 3.100 2.303 0.3682 0.2577 -1.9699 + 4527TIP3 OH232449 2.399 2.087 0.705 0.1047 -0.1158 0.5374 + 4527TIP3 H132450 2.340 2.083 0.630 1.1233 -0.7476 -0.2571 + 4527TIP3 H232451 2.360 2.152 0.763 -0.1353 1.1871 -1.0259 + 4528TIP3 OH232452 6.579 4.538 9.076 -0.3721 0.2753 -0.2765 + 4528TIP3 H132453 6.649 4.532 9.141 -0.1096 2.0088 -0.3613 + 4528TIP3 H232454 6.511 4.478 9.108 0.4536 -0.1789 0.6791 + 4529TIP3 OH232455 6.191 1.351 0.659 0.1378 -0.4299 0.7421 + 4529TIP3 H132456 6.114 1.373 0.608 0.7427 -0.2576 -0.1156 + 4529TIP3 H232457 6.247 1.429 0.653 0.0953 -0.2869 1.9187 + 4530TIP3 OH232458 2.848 3.655 0.290 -0.4541 -0.0362 0.1953 + 4530TIP3 H132459 2.914 3.636 0.356 0.7730 1.6010 -0.4918 + 4530TIP3 H232460 2.865 3.745 0.263 -2.0595 -0.0473 -1.0691 + 4531TIP3 OH232461 6.688 3.724 2.262 0.6325 0.1059 0.8013 + 4531TIP3 H132462 6.710 3.791 2.327 0.8334 1.2435 -0.4089 + 4531TIP3 H232463 6.762 3.723 2.202 0.8565 -1.5698 1.0498 + 4532TIP3 OH232464 0.825 6.346 9.369 -0.1973 -0.0096 -0.0656 + 4532TIP3 H132465 0.838 6.433 9.405 -0.3982 -0.4885 1.2228 + 4532TIP3 H232466 0.733 6.343 9.343 -0.9627 -0.6630 2.3931 + 4533TIP3 OH232467 1.504 4.742 2.486 0.3839 0.2290 -0.3309 + 4533TIP3 H132468 1.481 4.804 2.416 0.4586 0.6671 0.0312 + 4533TIP3 H232469 1.444 4.669 2.474 0.8567 -0.0270 -1.2987 + 4534TIP3 OH232470 4.783 2.094 2.522 -0.1350 -0.1960 -0.2760 + 4534TIP3 H132471 4.745 2.011 2.493 -0.7143 -0.3501 0.8609 + 4534TIP3 H232472 4.710 2.140 2.564 0.4157 0.4655 -0.0259 + 4535TIP3 OH232473 0.906 5.757 9.792 0.4906 0.1900 -0.1148 + 4535TIP3 H132474 0.891 5.665 9.767 -1.3135 0.3631 0.1799 + 4535TIP3 H232475 0.994 5.757 9.829 0.6893 -1.3491 -0.4885 + 4536TIP3 OH232476 3.641 5.723 0.111 -0.1029 -0.0163 -0.0099 + 4536TIP3 H132477 3.628 5.729 0.205 -0.7096 -2.0940 0.0916 + 4536TIP3 H232478 3.616 5.809 0.078 -0.1651 0.6517 1.6838 + 4537TIP3 OH232479 6.126 4.183 7.299 0.6968 -0.3904 0.1482 + 4537TIP3 H132480 6.040 4.144 7.280 0.9292 -0.8114 -0.0529 + 4537TIP3 H232481 6.184 4.147 7.231 0.6693 1.2371 -0.7847 + 4538TIP3 OH232482 0.812 5.837 2.387 0.2438 -0.0459 0.1563 + 4538TIP3 H132483 0.793 5.783 2.464 -1.9175 -1.4560 -1.2298 + 4538TIP3 H232484 0.812 5.775 2.314 4.6680 0.8329 -0.8428 + 4539TIP3 OH232485 4.963 0.482 3.051 -0.0560 0.0103 0.3086 + 4539TIP3 H132486 4.921 0.461 3.135 -1.2316 -2.0463 -0.7240 + 4539TIP3 H232487 5.010 0.402 3.027 -0.3853 0.2852 -1.3545 + 4540TIP3 OH232488 4.921 5.182 1.705 0.2194 0.0199 0.1400 + 4540TIP3 H132489 4.989 5.128 1.747 0.2201 -1.0583 -1.1834 + 4540TIP3 H232490 4.842 5.164 1.757 0.6443 0.2619 0.8886 + 4541TIP3 OH232491 3.187 4.046 8.156 -0.2053 0.0337 0.2309 + 4541TIP3 H132492 3.120 4.071 8.219 -0.2824 -0.9539 0.5640 + 4541TIP3 H232493 3.152 4.073 8.071 -0.8283 -0.0815 0.4470 + 4542TIP3 OH232494 2.717 6.417 3.143 -0.1517 -0.1009 -0.4542 + 4542TIP3 H132495 2.715 6.418 3.239 -1.9911 2.8538 -0.3741 + 4542TIP3 H232496 2.635 6.376 3.118 1.0018 -2.2825 -0.8847 + 4543TIP3 OH232497 2.206 4.530 1.523 0.2522 -0.0840 -0.2909 + 4543TIP3 H132498 2.216 4.446 1.480 0.7528 -0.0731 -0.2125 + 4543TIP3 H232499 2.287 4.540 1.574 -0.8107 -0.6287 1.5741 + 4544TIP3 OH232500 3.749 6.373 2.256 -0.1398 -0.0090 0.1857 + 4544TIP3 H132501 3.815 6.317 2.296 1.8353 2.3679 0.4337 + 4544TIP3 H232502 3.668 6.321 2.262 1.3015 -2.2970 1.4786 + 4545TIP3 OH232503 5.709 6.071 7.679 -0.1238 0.3669 0.5198 + 4545TIP3 H132504 5.622 6.050 7.713 -0.0563 1.2503 1.2879 + 4545TIP3 H232505 5.697 6.083 7.585 -0.4113 -1.6686 0.2577 + 4546TIP3 OH232506 4.746 1.519 0.676 0.0396 0.0211 0.0540 + 4546TIP3 H132507 4.787 1.435 0.692 -1.0068 -0.3097 1.1197 + 4546TIP3 H232508 4.788 1.551 0.596 0.7546 -1.3017 -0.1288 + 4547TIP3 OH232509 6.674 5.823 0.038 0.1141 -0.0167 0.3429 + 4547TIP3 H132510 6.588 5.798 0.070 -0.8648 0.6359 -1.6381 + 4547TIP3 H232511 6.700 5.752 -0.021 -0.4813 1.1788 -1.4430 + 4548TIP3 OH232512 3.345 5.572 9.272 -0.8461 0.6408 0.3326 + 4548TIP3 H132513 3.281 5.552 9.204 -1.0028 1.4471 0.2258 + 4548TIP3 H232514 3.396 5.644 9.235 1.2885 -1.0969 -0.3215 + 4549TIP3 OH232515 1.026 0.894 0.766 -0.2676 -0.0673 -0.0276 + 4549TIP3 H132516 0.978 0.943 0.833 -2.2588 -0.3779 -1.1553 + 4549TIP3 H232517 1.020 0.948 0.687 0.4366 -0.5628 -0.4285 + 4550TIP3 OH232518 0.469 1.872 2.753 0.3670 0.0500 -0.2994 + 4550TIP3 H132519 0.411 1.831 2.818 -1.8153 0.0477 -2.0930 + 4550TIP3 H232520 0.503 1.950 2.796 -2.9304 1.4005 0.1437 + 4551TIP3 OH232521 3.166 5.627 1.088 -0.4482 -0.0082 0.3120 + 4551TIP3 H132522 3.157 5.539 1.125 1.0336 0.3045 1.5342 + 4551TIP3 H232523 3.080 5.667 1.097 -0.3988 -0.2829 2.6492 + 4552TIP3 OH232524 0.009 1.183 7.770 0.5242 -1.1951 -0.0179 + 4552TIP3 H132525 0.046 1.126 7.837 0.6198 -1.6735 -0.4711 + 4552TIP3 H232526 0.084 1.228 7.731 0.5080 -1.2317 -0.0920 + 4553TIP3 OH232527 4.395 6.651 9.461 0.0347 -0.3201 0.2633 + 4553TIP3 H132528 4.360 6.730 9.421 1.7812 1.1418 1.4721 + 4553TIP3 H232529 4.318 6.607 9.497 -1.1206 0.1351 -1.5421 + 4554TIP3 OH232530 1.402 1.102 8.711 -0.2799 -0.5640 0.3660 + 4554TIP3 H132531 1.449 1.117 8.793 -1.4086 -1.5187 1.2424 + 4554TIP3 H232532 1.409 1.007 8.697 0.6444 -0.2867 -1.1264 + 4555TIP3 OH232533 0.978 2.904 9.868 -0.0220 -0.4220 -1.0117 + 4555TIP3 H132534 0.917 2.848 9.819 0.0663 -0.3685 -1.1836 + 4555TIP3 H232535 1.027 2.951 9.801 -0.3351 0.1198 -0.8699 + 4556TIP3 OH232536 3.514 0.713 0.995 0.2398 0.0103 -0.7275 + 4556TIP3 H132537 3.597 0.741 0.955 -0.1284 -1.0007 -2.3305 + 4556TIP3 H232538 3.467 0.670 0.923 -1.8284 0.8402 0.0704 + 4557TIP3 OH232539 6.121 0.984 1.316 0.4668 0.2302 0.2227 + 4557TIP3 H132540 6.029 1.011 1.323 0.4229 0.7207 -1.6492 + 4557TIP3 H232541 6.128 0.907 1.372 -1.1234 0.0996 0.2944 + 4558TIP3 OH232542 1.037 6.581 1.650 0.7818 0.1713 -0.5352 + 4558TIP3 H132543 1.089 6.631 1.712 0.3928 1.1035 -0.9451 + 4558TIP3 H232544 0.967 6.542 1.702 2.3075 -1.7772 0.1729 + 4559TIP3 OH232545 6.407 4.600 0.408 0.1820 -0.1296 0.2222 + 4559TIP3 H132546 6.430 4.692 0.417 2.2912 -0.4387 -1.2273 + 4559TIP3 H232547 6.331 4.588 0.466 -0.1104 2.4651 0.4913 + 4560TIP3 OH232548 2.017 6.078 0.094 0.0903 0.0715 0.7851 + 4560TIP3 H132549 1.974 5.996 0.072 -1.2910 0.4084 2.0771 + 4560TIP3 H232550 1.948 6.133 0.131 1.1305 1.5553 0.6453 + 4561TIP3 OH232551 4.566 5.239 9.176 0.3003 0.0738 -0.4561 + 4561TIP3 H132552 4.472 5.254 9.180 -0.0574 -2.1213 1.2342 + 4561TIP3 H232553 4.605 5.326 9.184 -1.5725 0.8342 0.9952 + 4562TIP3 OH232554 2.532 2.280 9.489 -0.0918 0.0258 0.2030 + 4562TIP3 H132555 2.504 2.366 9.458 -0.9533 -0.3301 -0.0136 + 4562TIP3 H232556 2.613 2.263 9.440 -0.4990 0.2360 -0.5594 + 4563TIP3 OH232557 0.416 2.279 9.637 0.2670 0.4585 -0.3347 + 4563TIP3 H132558 0.382 2.368 9.639 -2.0473 -0.3832 -0.0685 + 4563TIP3 H232559 0.494 2.282 9.693 0.9584 2.5499 -1.3112 + 4564TIP3 OH232560 3.093 4.017 9.940 0.1218 -0.0045 0.2803 + 4564TIP3 H132561 3.019 4.072 9.913 0.3047 -0.3675 -1.0458 + 4564TIP3 H232562 3.060 3.928 9.932 0.1592 -0.1275 1.4061 + 4565TIP3 OH232563 4.854 4.111 9.061 0.1272 -0.4458 -0.6164 + 4565TIP3 H132564 4.784 4.046 9.069 0.7781 -1.4917 -2.6160 + 4565TIP3 H232565 4.922 4.080 9.121 -0.1456 -0.7864 -0.4766 + 4566TIP3 OH232566 4.167 0.144 9.045 0.3096 -0.3529 -0.0404 + 4566TIP3 H132567 4.149 0.052 9.025 -0.3170 -0.3522 0.4818 + 4566TIP3 H232568 4.203 0.179 8.964 0.4390 -1.0294 -0.2877 + 4567TIP3 OH232569 5.608 2.242 2.238 -0.0305 0.6352 -0.5242 + 4567TIP3 H132570 5.642 2.221 2.325 -1.3610 -1.3866 -0.4228 + 4567TIP3 H232571 5.662 2.191 2.178 -0.2026 0.6986 -0.7365 + 4568TIP3 OH232572 3.054 0.098 9.619 0.0167 0.4216 -0.8498 + 4568TIP3 H132573 2.981 0.076 9.676 -2.5046 1.3172 -3.4949 + 4568TIP3 H232574 3.094 0.175 9.660 0.9022 -1.2675 1.6974 + 4569TIP3 OH232575 5.970 2.549 0.070 -0.1821 0.5304 -0.3094 + 4569TIP3 H132576 6.018 2.613 0.017 0.1559 0.5703 0.0402 + 4569TIP3 H232577 5.965 2.589 0.157 0.4460 -0.1155 0.0383 + 4570TIP3 OH232578 2.547 6.605 2.142 0.2618 -0.2891 -0.8156 + 4570TIP3 H132579 2.530 6.566 2.056 1.5366 1.6219 -2.0170 + 4570TIP3 H232580 2.604 6.543 2.186 -2.3471 -2.4778 -0.2829 + 4571TIP3 OH232581 2.306 2.439 8.620 0.3316 0.2044 0.6439 + 4571TIP3 H132582 2.260 2.472 8.697 1.1914 0.4239 1.0799 + 4571TIP3 H232583 2.238 2.397 8.567 -0.6478 1.9158 0.4832 + 4572TIP3 OH232584 3.528 3.489 0.758 0.2581 0.1371 -0.2548 + 4572TIP3 H132585 3.507 3.443 0.677 1.5215 -0.3971 -0.2975 + 4572TIP3 H232586 3.602 3.440 0.795 -1.2151 -0.5604 1.9951 + 4573TIP3 OH232587 6.342 1.391 2.112 -0.1214 0.3971 0.1934 + 4573TIP3 H132588 6.393 1.440 2.177 0.0145 1.3647 -0.6157 + 4573TIP3 H232589 6.399 1.388 2.036 -1.0633 1.0514 -0.5606 + 4574TIP3 OH232590 4.954 2.661 2.147 -0.4900 -0.2835 0.8093 + 4574TIP3 H132591 4.929 2.663 2.054 0.8502 0.3885 0.4333 + 4574TIP3 H232592 4.915 2.580 2.181 -0.4905 -0.8542 -0.4909 + 4575TIP3 OH232593 0.012 3.816 2.707 -0.3887 -0.3391 0.7892 + 4575TIP3 H132594 -0.083 3.820 2.707 -0.4619 -0.0743 -2.0022 + 4575TIP3 H232595 0.033 3.723 2.696 -0.5226 -0.1028 -2.4027 + 4576TIP3 OH232596 2.534 4.072 7.088 -0.7645 0.0154 -0.4132 + 4576TIP3 H132597 2.584 4.117 7.156 -0.6028 -0.4202 -0.2414 + 4576TIP3 H232598 2.598 4.051 7.020 -0.5721 -1.1369 0.1062 + 4577TIP3 OH232599 5.954 0.030 9.213 -0.0577 0.6484 -0.1090 + 4577TIP3 H132600 6.042 0.002 9.186 -0.5649 -0.5579 -0.5752 + 4577TIP3 H232601 5.899 -0.047 9.201 -1.1687 1.3413 0.3187 + 4578TIP3 OH232602 0.526 1.660 8.145 0.6486 -0.3279 0.0645 + 4578TIP3 H132603 0.601 1.719 8.146 0.7420 -0.4436 2.1077 + 4578TIP3 H232604 0.479 1.679 8.226 -0.5509 -1.5058 -0.3252 + 4579TIP3 OH232605 0.658 3.241 9.002 0.5410 -0.0266 -0.0484 + 4579TIP3 H132606 0.671 3.166 9.059 1.7845 -0.7449 -1.2176 + 4579TIP3 H232607 0.564 3.257 9.003 0.5820 0.5946 2.9074 + 4580TIP3 OH232608 1.693 6.114 1.564 0.1354 0.5225 0.3572 + 4580TIP3 H132609 1.709 6.118 1.658 0.4644 1.3728 0.2704 + 4580TIP3 H232610 1.597 6.118 1.556 0.1306 1.0301 0.6336 + 4581TIP3 OH232611 6.256 6.404 9.533 0.4371 -0.3170 -0.2927 + 4581TIP3 H132612 6.198 6.408 9.609 0.0185 -2.1806 -0.4876 + 4581TIP3 H232613 6.252 6.492 9.495 1.4832 1.0135 2.4079 + 4582TIP3 OH232614 6.329 4.075 2.156 -0.1411 -0.0712 -0.0057 + 4582TIP3 H132615 6.402 4.017 2.179 -0.8204 -0.6931 0.5943 + 4582TIP3 H232616 6.339 4.150 2.215 2.3605 1.8331 -2.5893 + 4583TIP3 OH232617 2.389 5.574 9.260 -0.2573 0.6066 -0.9191 + 4583TIP3 H132618 2.373 5.659 9.218 -0.6839 0.0577 -1.8846 + 4583TIP3 H232619 2.427 5.520 9.191 -1.2541 -0.4067 -0.6928 + 4584TIP3 OH232620 6.467 3.116 1.850 0.1531 -0.1331 -0.3527 + 4584TIP3 H132621 6.375 3.100 1.871 0.6224 -0.6823 1.4677 + 4584TIP3 H232622 6.497 3.035 1.809 0.0864 -0.3745 0.0656 + 4585TIP3 OH232623 2.739 5.292 1.494 -0.3732 0.1524 0.7330 + 4585TIP3 H132624 2.748 5.353 1.420 0.7619 -0.1183 0.6222 + 4585TIP3 H232625 2.666 5.327 1.545 -1.0540 0.4624 -0.4021 + 4586TIP3 OH232626 0.243 1.427 0.075 0.2463 0.1885 0.1849 + 4586TIP3 H132627 0.323 1.463 0.035 0.1013 -0.6096 -0.8739 + 4586TIP3 H232628 0.275 1.369 0.144 0.6549 -0.9432 -0.9123 + 4587TIP3 OH232629 1.650 5.640 0.221 0.3970 -0.1792 -0.8383 + 4587TIP3 H132630 1.625 5.562 0.271 -0.6493 -0.1233 -1.2553 + 4587TIP3 H232631 1.605 5.630 0.137 0.6412 0.6421 -1.0727 + 4588TIP3 OH232632 5.605 0.730 1.406 -0.3288 0.0918 -0.2768 + 4588TIP3 H132633 5.674 0.668 1.431 0.5895 0.6557 -1.3136 + 4588TIP3 H232634 5.569 0.761 1.489 1.2754 0.4287 0.3345 + 4589TIP3 OH232635 6.363 3.496 0.031 -0.1581 0.4086 -0.6930 + 4589TIP3 H132636 6.391 3.475 -0.058 -0.2229 1.6145 -1.0233 + 4589TIP3 H232637 6.421 3.444 0.087 -0.2294 -0.4970 -1.4292 + 4590TIP3 OH232638 1.950 6.376 6.737 -0.2734 0.0992 0.6720 + 4590TIP3 H132639 2.000 6.457 6.725 -1.1609 0.8516 1.7828 + 4590TIP3 H232640 1.879 6.381 6.673 -2.5279 2.0736 3.0868 + 4591TIP3 OH232641 2.013 6.361 7.787 -0.0872 -0.4798 -0.0229 + 4591TIP3 H132642 1.925 6.399 7.786 0.2125 0.2628 0.6117 + 4591TIP3 H232643 2.025 6.326 7.699 -1.0502 -0.6671 -0.0939 + 4592TIP3 OH232644 2.231 6.085 8.953 -0.3031 0.4623 0.2519 + 4592TIP3 H132645 2.276 6.086 9.037 -0.1953 -0.2601 0.2082 + 4592TIP3 H232646 2.157 6.145 8.966 -0.3783 0.2451 0.9164 + 4593TIP3 OH232647 6.341 4.031 7.205 -0.3456 0.8726 0.0203 + 4593TIP3 H132648 6.357 3.940 7.180 1.2086 1.2807 -0.6314 + 4593TIP3 H232649 6.352 4.081 7.124 -0.3787 1.7182 0.5214 + 4594TIP3 OH232650 3.512 5.981 7.307 -0.4419 0.0913 -0.7641 + 4594TIP3 H132651 3.455 6.057 7.301 -0.6730 -0.1548 -1.8272 + 4594TIP3 H232652 3.578 6.006 7.372 -1.4827 0.5451 0.1653 + 4595TIP3 OH232653 4.001 1.792 8.076 0.1420 0.2028 -0.5398 + 4595TIP3 H132654 4.033 1.724 8.135 -0.0171 -0.2231 -0.9372 + 4595TIP3 H232655 3.965 1.744 8.001 -3.5146 0.4593 0.8308 + 4596TIP3 OH232656 1.298 2.725 0.688 -0.3557 0.3312 -0.3312 + 4596TIP3 H132657 1.305 2.718 0.783 -0.4916 -1.2415 -0.4077 + 4596TIP3 H232658 1.259 2.812 0.673 -1.2121 0.2319 1.0902 + 4597TIP3 OH232659 3.582 6.005 9.503 -0.1526 -0.6009 0.3253 + 4597TIP3 H132660 3.608 5.913 9.512 -0.2619 -0.6980 -0.2947 + 4597TIP3 H232661 3.502 6.013 9.554 0.8239 -0.4125 1.8753 + 4598TIP3 OH232662 5.046 5.111 0.775 0.1883 0.2747 0.3002 + 4598TIP3 H132663 5.030 5.059 0.697 -2.1245 -0.2811 1.0532 + 4598TIP3 H232664 5.090 5.190 0.744 -1.3258 0.4005 -1.6725 + 4599TIP3 OH232665 5.302 1.647 9.012 0.4572 0.1690 -0.1987 + 4599TIP3 H132666 5.369 1.651 8.943 -0.1697 2.1321 -0.7443 + 4599TIP3 H232667 5.257 1.731 9.007 0.1297 0.2009 2.3894 + 4600TIP3 OH232668 6.634 0.498 9.794 0.6260 0.3037 -0.2124 + 4600TIP3 H132669 6.592 0.415 9.815 -0.9788 1.4016 1.1267 + 4600TIP3 H232670 6.725 0.487 9.823 -0.0072 -0.3963 1.6446 + 4601TIP3 OH232671 1.728 5.350 8.154 -0.0405 -0.3934 -0.3322 + 4601TIP3 H132672 1.650 5.404 8.139 0.3099 -0.5098 -2.9686 + 4601TIP3 H232673 1.698 5.281 8.213 -1.2370 1.0103 0.7839 + 4602TIP3 OH232674 4.041 2.968 7.984 0.1475 0.1655 0.7295 + 4602TIP3 H132675 4.133 2.960 7.958 0.1092 -0.3337 0.7449 + 4602TIP3 H232676 3.993 2.971 7.901 0.1956 0.6682 0.7175 + 4603TIP3 OH232677 2.045 2.146 0.818 -0.2292 0.4216 0.5631 + 4603TIP3 H132678 2.079 2.235 0.825 0.1756 0.3439 -0.2306 + 4603TIP3 H232679 2.050 2.126 0.724 -4.6132 1.2617 -0.0811 + 4604TIP3 OH232680 0.903 1.576 9.683 0.7092 -0.0506 0.2913 + 4604TIP3 H132681 0.844 1.636 9.637 -0.5271 -0.9526 0.6683 + 4604TIP3 H232682 0.952 1.532 9.613 0.1616 -0.0716 -0.0812 + 4605TIP3 OH232683 2.310 3.300 9.846 0.3203 -0.1660 -0.1089 + 4605TIP3 H132684 2.378 3.286 9.781 1.6923 0.1684 1.2104 + 4605TIP3 H232685 2.288 3.212 9.878 -0.0084 -0.2861 -0.6546 + 4606TIP3 OH232686 4.325 4.653 0.425 -0.0602 -0.0704 -0.2375 + 4606TIP3 H132687 4.282 4.632 0.342 0.2685 -1.8854 0.0086 + 4606TIP3 H232688 4.377 4.731 0.406 -0.7563 0.1323 -1.4530 + 4607TIP3 OH232689 4.700 6.306 9.597 -0.9208 0.3632 -0.1923 + 4607TIP3 H132690 4.630 6.251 9.562 -1.2308 0.1218 0.7690 + 4607TIP3 H232691 4.726 6.362 9.523 -1.0039 -0.6609 -1.0116 + 4608TIP3 OH232692 2.593 1.396 0.411 0.3573 -0.0501 -0.1009 + 4608TIP3 H132693 2.506 1.434 0.421 0.4762 0.1678 0.0960 + 4608TIP3 H232694 2.577 1.304 0.391 0.1163 -0.5074 2.0474 + 4609TIP3 OH232695 1.981 6.005 8.077 0.0851 -0.2185 0.0659 + 4609TIP3 H132696 2.016 6.090 8.104 -3.5660 2.4452 -2.5032 + 4609TIP3 H232697 2.018 5.991 7.990 -1.5244 0.3521 -0.7546 + 4610TIP3 OH232698 3.401 1.336 9.298 0.8915 -0.1731 0.5384 + 4610TIP3 H132699 3.494 1.356 9.288 0.5201 0.6939 -1.9985 + 4610TIP3 H232700 3.357 1.400 9.242 -1.0520 -2.0036 -0.1619 + 4611TIP3 OH232701 6.638 2.463 7.983 -0.0656 0.6838 -0.2693 + 4611TIP3 H132702 6.728 2.492 7.991 -0.1872 1.0695 -0.2741 + 4611TIP3 H232703 6.621 2.464 7.889 0.2264 -0.3262 -0.3380 + 4612TIP3 OH232704 4.735 1.018 0.006 -0.3665 0.3054 -0.0707 + 4612TIP3 H132705 4.646 1.009 -0.030 -2.1898 0.9775 3.7600 + 4612TIP3 H232706 4.738 0.956 0.079 1.5021 1.8488 1.2711 + 4613TIP3 OH232707 2.318 0.562 9.526 -0.4725 -0.1281 -0.4645 + 4613TIP3 H132708 2.290 0.473 9.505 0.9506 -0.5201 -0.8044 + 4613TIP3 H232709 2.285 0.577 9.615 0.1068 -1.3808 -0.0096 + 4614TIP3 OH232710 0.751 1.769 8.204 0.0913 0.6548 0.3473 + 4614TIP3 H132711 0.838 1.734 8.188 -0.9937 -0.9474 -3.0069 + 4614TIP3 H232712 0.763 1.864 8.207 1.8446 0.5334 -1.2049 + 4615TIP3 OH232713 5.454 2.039 1.180 -0.0040 -0.6547 0.2938 + 4615TIP3 H132714 5.516 2.103 1.145 -0.5545 -0.7424 -0.8903 + 4615TIP3 H232715 5.507 1.983 1.236 0.7797 -0.0831 0.1492 + 4616TIP3 OH232716 2.538 1.469 0.869 -0.4741 -0.2060 -0.4102 + 4616TIP3 H132717 2.579 1.482 0.954 0.6098 -2.5645 -0.4896 + 4616TIP3 H232718 2.470 1.536 0.864 0.0301 0.5555 1.9118 + 4617TIP3 OH232719 1.824 3.718 9.265 0.5619 -0.4514 0.0704 + 4617TIP3 H132720 1.808 3.778 9.193 -0.6189 0.8467 1.3620 + 4617TIP3 H232721 1.881 3.650 9.228 -0.5241 -0.1787 -2.2294 + 4618TIP3 OH232722 1.580 3.331 1.914 0.5274 -0.0675 0.2448 + 4618TIP3 H132723 1.520 3.317 1.841 0.0791 2.8777 -0.0989 + 4618TIP3 H232724 1.528 3.378 1.979 2.3889 2.8582 -0.1835 + 4619TIP3 OH232725 2.607 1.344 9.679 0.6028 -0.0643 0.0012 + 4619TIP3 H132726 2.640 1.429 9.709 0.0753 0.5630 -1.1413 + 4619TIP3 H232727 2.547 1.365 9.607 -0.7760 -1.3088 0.7311 + 4620TIP3 OH232728 0.045 4.432 1.642 0.2047 -0.5763 -0.3442 + 4620TIP3 H132729 0.039 4.439 1.737 0.1828 1.6702 -0.4767 + 4620TIP3 H232730 0.135 4.403 1.625 0.0085 -1.6630 0.3438 + 4621TIP3 OH232731 4.159 4.346 6.472 0.4517 0.2413 -0.4657 + 4621TIP3 H132732 4.071 4.309 6.466 0.5268 -0.3946 1.6384 + 4621TIP3 H232733 4.214 4.274 6.502 0.6313 1.8014 3.5871 + 4622TIP3 OH232734 2.511 4.437 7.613 -0.3203 -0.1346 0.0277 + 4622TIP3 H132735 2.474 4.430 7.525 0.5057 0.1749 -0.3570 + 4622TIP3 H232736 2.505 4.349 7.649 0.0251 -0.4328 -0.6259 + 4623TIP3 OH232737 3.022 1.176 1.102 -0.1756 0.2127 0.2013 + 4623TIP3 H132738 2.989 1.154 1.189 0.1048 2.2291 0.8514 + 4623TIP3 H232739 2.944 1.180 1.047 -0.3100 -1.5325 0.2052 + 4624TIP3 OH232740 5.045 3.499 0.538 -0.3131 -0.3063 -0.2510 + 4624TIP3 H132741 5.049 3.404 0.527 0.0829 -0.1276 -1.8908 + 4624TIP3 H232742 5.001 3.531 0.459 1.0926 1.0044 -0.5522 + 4625TIP3 OH232743 5.889 3.949 1.073 0.1001 -0.3923 -1.0096 + 4625TIP3 H132744 5.985 3.948 1.069 0.1815 -0.3891 0.4136 + 4625TIP3 H232745 5.865 3.860 1.102 -0.2019 0.0563 0.2137 + 4626TIP3 OH232746 6.113 0.667 7.580 -0.7097 0.3825 0.1466 + 4626TIP3 H132747 6.019 0.650 7.580 -0.4212 -2.0431 -2.4270 + 4626TIP3 H232748 6.152 0.586 7.546 2.1157 2.0558 -1.0023 + 4627TIP3 OH232749 6.426 0.830 1.396 0.2536 -0.4423 0.6153 + 4627TIP3 H132750 6.496 0.815 1.332 1.2189 0.4294 1.4153 + 4627TIP3 H232751 6.364 0.759 1.381 1.7259 -1.7505 0.4131 + 4628TIP3 OH232752 6.270 4.165 6.712 -0.0957 -0.2771 0.0801 + 4628TIP3 H132753 6.185 4.131 6.682 -0.3514 0.0348 0.4393 + 4628TIP3 H232754 6.289 4.236 6.651 0.1323 -0.6444 -0.2816 + 4629TIP3 OH232755 3.698 0.270 8.929 -0.3117 0.0744 0.4287 + 4629TIP3 H132756 3.772 0.215 8.952 0.3844 0.9295 0.2644 + 4629TIP3 H232757 3.716 0.354 8.970 -0.7704 0.5476 -0.3178 + 4630TIP3 OH232758 4.475 4.523 9.513 0.1863 0.7015 0.2085 + 4630TIP3 H132759 4.522 4.554 9.590 1.0057 -1.7741 0.7917 + 4630TIP3 H232760 4.383 4.521 9.540 0.4140 0.3038 0.9726 + 4631TIP3 OH232761 5.756 3.465 7.841 0.4384 -0.5072 -0.0062 + 4631TIP3 H132762 5.727 3.411 7.767 -1.2052 -0.1226 0.3154 + 4631TIP3 H232763 5.684 3.527 7.855 1.4435 0.5024 0.8698 + 4632TIP3 OH232764 1.150 0.691 1.347 0.2792 0.5502 0.4268 + 4632TIP3 H132765 1.190 0.691 1.434 -0.8249 -1.5735 0.9998 + 4632TIP3 H232766 1.086 0.619 1.350 0.0522 0.5685 -2.0704 + 4633TIP3 OH232767 3.783 1.436 1.406 0.4715 0.1001 0.1781 + 4633TIP3 H132768 3.873 1.468 1.400 0.6207 -0.2759 0.3452 + 4633TIP3 H232769 3.785 1.351 1.361 0.2709 -0.0395 0.4301 + 4634TIP3 OH232770 2.220 6.534 1.384 0.3735 0.4882 -0.7052 + 4634TIP3 H132771 2.183 6.472 1.320 0.6622 1.6337 -2.0151 + 4634TIP3 H232772 2.152 6.601 1.393 0.4463 0.4696 0.0200 + 4635TIP3 OH232773 1.985 5.154 0.493 0.2695 0.0390 0.1387 + 4635TIP3 H132774 2.039 5.080 0.523 0.3138 -0.0855 -0.2381 + 4635TIP3 H232775 2.016 5.228 0.544 0.3743 -0.1603 0.3678 + 4636TIP3 OH232776 1.432 3.524 6.588 -0.3167 -0.0664 0.4156 + 4636TIP3 H132777 1.511 3.544 6.538 0.4415 -1.0232 1.1798 + 4636TIP3 H232778 1.369 3.592 6.563 -0.1384 -0.7498 -2.1705 + 4637TIP3 OH232779 4.142 1.314 6.700 -0.3057 0.1895 0.3421 + 4637TIP3 H132780 4.064 1.324 6.754 0.5823 -1.0385 1.9400 + 4637TIP3 H232781 4.168 1.404 6.678 -2.2554 0.6143 -0.4217 + 4638TIP3 OH232782 2.781 2.774 1.202 0.4805 0.2554 0.4381 + 4638TIP3 H132783 2.798 2.704 1.266 1.0673 0.2367 0.2699 + 4638TIP3 H232784 2.688 2.792 1.210 0.5120 0.1294 1.1849 + 4639TIP3 OH232785 1.437 2.681 2.675 -0.1831 -0.7316 0.8495 + 4639TIP3 H132786 1.425 2.622 2.601 -0.4655 -0.0761 0.3654 + 4639TIP3 H232787 1.491 2.631 2.736 -1.3950 -1.9279 0.9810 + 4640TIP3 OH232788 3.626 3.163 8.213 0.2529 1.1417 -0.3202 + 4640TIP3 H132789 3.606 3.080 8.169 0.4693 0.8536 0.1215 + 4640TIP3 H232790 3.545 3.213 8.208 -1.2314 -0.6172 2.8630 + 4641TIP3 OH232791 0.205 0.342 9.044 0.1819 -0.0711 0.2815 + 4641TIP3 H132792 0.225 0.271 9.105 0.2958 -0.6757 -0.4431 + 4641TIP3 H232793 0.137 0.306 8.988 1.1275 -0.0878 -0.9001 + 4642TIP3 OH232794 5.365 6.390 8.248 -0.0223 0.2015 0.4344 + 4642TIP3 H132795 5.353 6.305 8.289 -1.1253 0.8276 1.4885 + 4642TIP3 H232796 5.292 6.397 8.186 0.8114 -0.1428 -0.6059 + 4643TIP3 OH232797 2.929 5.433 0.135 0.0399 -0.5514 -0.3455 + 4643TIP3 H132798 2.986 5.401 0.205 0.3560 1.2710 0.2853 + 4643TIP3 H232799 2.954 5.381 0.059 2.0627 -0.3027 0.0858 + 4644TIP3 OH232800 5.331 1.915 1.554 -0.0911 -0.1257 0.1744 + 4644TIP3 H132801 5.324 1.989 1.615 1.6889 0.1775 0.0699 + 4644TIP3 H232802 5.423 1.913 1.530 -0.2140 -2.0430 -0.2886 + 4645TIP3 OH232803 3.609 5.120 8.322 0.1206 0.0632 -0.1312 + 4645TIP3 H132804 3.701 5.143 8.308 0.1760 -0.6861 -1.0724 + 4645TIP3 H232805 3.602 5.028 8.295 -1.1735 0.4749 -1.3355 + 4646TIP3 OH232806 5.016 5.049 0.370 -0.4926 -0.5738 0.2509 + 4646TIP3 H132807 5.108 5.047 0.342 -0.7057 -1.7578 -0.4136 + 4646TIP3 H232808 4.986 5.136 0.344 -0.4504 -1.3115 -2.6146 + 4647TIP3 OH232809 5.062 3.890 2.102 -0.2227 -0.1243 0.1987 + 4647TIP3 H132810 5.060 3.949 2.178 -1.0877 0.6397 -0.3848 + 4647TIP3 H232811 5.007 3.934 2.037 -1.8488 -2.0938 0.1187 + 4648TIP3 OH232812 4.570 5.555 0.087 -0.2545 -0.4413 0.5110 + 4648TIP3 H132813 4.501 5.566 0.153 -0.0003 -1.1135 0.8990 + 4648TIP3 H232814 4.631 5.626 0.104 -1.6861 1.2401 -0.9315 + 4649TIP3 OH232815 5.436 2.544 0.557 0.2261 0.1457 0.8003 + 4649TIP3 H132816 5.357 2.582 0.597 0.0711 -0.1418 0.7726 + 4649TIP3 H232817 5.443 2.587 0.472 0.0121 0.0646 0.7402 + 4650TIP3 OH232818 0.473 3.835 8.642 -0.2969 -0.7578 -0.3545 + 4650TIP3 H132819 0.553 3.821 8.592 0.2876 -0.1547 0.3978 + 4650TIP3 H232820 0.498 3.818 8.733 -1.1218 -0.9446 -0.1500 + 4651TIP3 OH232821 5.325 5.722 0.111 0.1610 -0.3012 0.5062 + 4651TIP3 H132822 5.320 5.644 0.055 -0.1398 0.2616 -0.2638 + 4651TIP3 H232823 5.351 5.792 0.051 2.6848 -0.2065 1.5706 + 4652TIP3 OH232824 3.532 2.224 8.582 0.1045 -0.0272 0.6142 + 4652TIP3 H132825 3.452 2.222 8.530 0.7385 -0.2993 -0.3889 + 4652TIP3 H232826 3.573 2.139 8.567 0.9243 0.3699 0.5400 + 4653TIP3 OH232827 5.963 1.877 8.955 -0.0810 -0.0989 -0.5217 + 4653TIP3 H132828 6.010 1.899 8.875 0.4090 0.0112 -0.2074 + 4653TIP3 H232829 5.954 1.961 9.001 -2.2124 0.2245 -1.4214 + 4654TIP3 OH232830 1.476 1.550 9.228 -0.2096 0.7371 -0.3462 + 4654TIP3 H132831 1.414 1.478 9.222 -0.3974 0.9270 -0.7492 + 4654TIP3 H232832 1.440 1.618 9.171 1.0407 0.3516 -1.6580 + 4655TIP3 OH232833 4.245 5.558 8.642 -0.1930 1.0457 0.3734 + 4655TIP3 H132834 4.276 5.468 8.634 0.1558 0.9083 2.5303 + 4655TIP3 H232835 4.323 5.609 8.660 -0.6137 1.4513 1.1178 + 4656TIP3 OH232836 1.640 3.647 9.703 -0.4097 0.6633 -0.1139 + 4656TIP3 H132837 1.707 3.681 9.644 0.3893 -0.1680 0.2953 + 4656TIP3 H232838 1.580 3.599 9.645 0.4998 -0.3517 -0.2532 + 4657TIP3 OH232839 5.782 4.736 9.632 0.7129 -0.5355 -0.3251 + 4657TIP3 H132840 5.861 4.783 9.606 -0.0647 1.2876 0.4109 + 4657TIP3 H232841 5.792 4.722 9.727 -0.2556 0.6373 -0.0221 + 4658TIP3 OH232842 3.398 0.416 0.374 -0.3613 -0.3249 0.0981 + 4658TIP3 H132843 3.492 0.429 0.379 -0.5247 0.7672 0.5538 + 4658TIP3 H232844 3.384 0.329 0.413 0.0713 1.2135 4.1743 + 4659TIP3 OH232845 1.153 1.235 7.974 -0.5610 0.5648 -0.2058 + 4659TIP3 H132846 1.070 1.193 7.954 -0.1002 0.4825 -2.1527 + 4659TIP3 H232847 1.131 1.327 7.987 -0.9849 0.5237 -0.6065 + 4660TIP3 OH232848 0.904 2.338 0.447 -0.4409 -0.7683 -0.5700 + 4660TIP3 H132849 0.937 2.355 0.359 0.8287 -4.0057 -0.8689 + 4660TIP3 H232850 0.980 2.348 0.504 -1.2609 1.3357 0.2363 + 4661TIP3 OH232851 6.670 4.354 7.466 -0.5629 -0.4002 -0.5649 + 4661TIP3 H132852 6.576 4.372 7.463 -0.2217 1.4369 -1.1762 + 4661TIP3 H232853 6.707 4.407 7.396 1.3796 2.0594 2.1115 + 4662TIP3 OH232854 2.203 3.906 8.921 -0.2188 -1.1437 0.6342 + 4662TIP3 H132855 2.151 3.951 8.987 1.3505 2.3000 -0.2320 + 4662TIP3 H232856 2.285 3.885 8.965 0.6167 0.6545 -0.0018 + 4663TIP3 OH232857 2.571 6.506 7.611 0.3207 -0.5752 -0.2701 + 4663TIP3 H132858 2.626 6.543 7.543 1.5974 -1.2420 0.3557 + 4663TIP3 H232859 2.542 6.581 7.663 0.1419 -0.1645 -0.9651 + 4664TIP3 OH232860 1.036 2.881 2.477 0.2378 0.0565 -0.0742 + 4664TIP3 H132861 1.028 2.911 2.387 1.1142 0.7749 0.0764 + 4664TIP3 H232862 1.014 2.788 2.474 -1.2412 0.3935 -0.7684 + 4665TIP3 OH232863 1.306 1.156 2.273 -0.1867 -0.0481 -0.0589 + 4665TIP3 H132864 1.295 1.071 2.317 0.9266 0.0612 0.4661 + 4665TIP3 H232865 1.387 1.145 2.222 -0.2288 0.5892 -0.2618 + 4666TIP3 OH232866 6.413 5.351 2.669 -0.2856 0.0151 -0.2250 + 4666TIP3 H132867 6.373 5.431 2.635 -0.8803 0.6591 1.8156 + 4666TIP3 H232868 6.497 5.380 2.705 0.1989 -0.5803 -0.8529 + 4667TIP3 OH232869 0.196 5.654 6.617 0.3138 0.0739 -0.0040 + 4667TIP3 H132870 0.143 5.578 6.643 0.5400 -0.8928 -2.1604 + 4667TIP3 H232871 0.172 5.670 6.525 2.7513 0.4602 -0.6499 + 4668TIP3 OH232872 4.245 4.597 8.141 0.4435 0.2772 0.0603 + 4668TIP3 H132873 4.171 4.634 8.188 -0.6978 -1.3016 -0.4093 + 4668TIP3 H232874 4.207 4.558 8.062 2.0826 1.3492 -1.3437 + 4669TIP3 OH232875 5.625 0.846 6.932 0.3397 -0.7475 -0.0507 + 4669TIP3 H132876 5.633 0.940 6.945 -1.4574 -0.5453 -0.1644 + 4669TIP3 H232877 5.571 0.837 6.853 -0.8809 -1.8396 0.8578 + 4670TIP3 OH232878 6.551 1.612 9.717 0.1141 0.3221 0.5308 + 4670TIP3 H132879 6.531 1.644 9.629 1.6732 0.6002 0.2316 + 4670TIP3 H232880 6.522 1.682 9.776 0.4045 0.7899 0.1205 + 4671TIP3 OH232881 3.497 1.628 9.146 -0.2662 0.3994 0.0113 + 4671TIP3 H132882 3.486 1.566 9.074 -1.1588 -1.0664 1.3674 + 4671TIP3 H232883 3.428 1.693 9.133 1.2072 1.7042 -1.9097 + 4672TIP3 OH232884 1.929 0.763 1.529 -0.5484 -0.2756 0.8473 + 4672TIP3 H132885 1.874 0.685 1.540 -1.4600 0.0051 -1.1943 + 4672TIP3 H232886 1.882 0.816 1.465 2.1118 -0.0787 -1.1571 + 4673TIP3 OH232887 6.064 4.509 9.071 0.4135 -0.3422 -0.2490 + 4673TIP3 H132888 6.088 4.454 9.146 0.1026 -0.8029 -0.4793 + 4673TIP3 H232889 6.001 4.456 9.022 -1.3136 0.9237 0.4895 + 4674TIP3 OH232890 4.854 0.404 8.712 -0.0790 -0.3109 -0.4764 + 4674TIP3 H132891 4.928 0.460 8.691 -0.2495 0.7399 1.5217 + 4674TIP3 H232892 4.836 0.421 8.804 -2.0427 -1.4445 -0.5929 + 4675TIP3 OH232893 6.635 3.042 1.104 0.6306 0.0627 -0.3273 + 4675TIP3 H132894 6.672 3.023 1.018 -0.6083 -0.2290 -0.8217 + 4675TIP3 H232895 6.541 3.028 1.093 0.4993 -0.4163 1.1981 + 4676TIP3 OH232896 3.979 3.111 2.335 0.8346 -0.4143 0.1243 + 4676TIP3 H132897 4.043 3.132 2.403 0.2480 -0.2966 0.6574 + 4676TIP3 H232898 4.020 3.042 2.283 0.2760 -2.4472 2.2104 + 4677TIP3 OH232899 5.554 4.715 6.984 0.0527 -0.5846 -0.3405 + 4677TIP3 H132900 5.506 4.793 7.009 -0.7951 -1.9527 2.7785 + 4677TIP3 H232901 5.505 4.679 6.910 -1.1825 0.3515 -0.0112 + 4678TIP3 OH232902 1.893 2.431 2.355 0.2717 -0.3744 0.2705 + 4678TIP3 H132903 1.944 2.450 2.434 -0.3614 -1.1067 0.8613 + 4678TIP3 H232904 1.902 2.510 2.302 0.5892 0.1823 1.1327 + 4679TIP3 OH232905 4.407 4.262 8.149 0.1151 0.7533 0.3914 + 4679TIP3 H132906 4.348 4.332 8.177 -2.3433 -1.2424 0.6102 + 4679TIP3 H232907 4.402 4.198 8.220 -0.0457 -0.9201 -1.0717 + 4680TIP3 OH232908 6.077 3.372 9.139 -0.4469 0.1146 0.3777 + 4680TIP3 H132909 6.073 3.416 9.223 -3.6326 -0.2077 0.5284 + 4680TIP3 H232910 6.008 3.306 9.143 -2.7561 1.9443 -3.4119 + 4681TIP3 OH232911 1.918 5.942 8.845 0.0642 0.2269 -0.2476 + 4681TIP3 H132912 1.917 5.983 8.931 0.2787 -1.5936 0.6831 + 4681TIP3 H232913 1.842 5.883 8.846 -0.7414 1.1705 -1.8470 + 4682TIP3 OH232914 0.095 3.645 0.666 -0.0462 0.2762 0.2426 + 4682TIP3 H132915 0.038 3.652 0.742 -0.2246 -1.2823 0.2705 + 4682TIP3 H232916 0.171 3.596 0.697 0.1212 0.0876 -0.4440 + 4683TIP3 OH232917 6.171 2.036 9.698 -0.2124 0.2581 0.0183 + 4683TIP3 H132918 6.172 2.131 9.714 1.5105 0.1058 1.0496 + 4683TIP3 H232919 6.185 2.028 9.603 0.7784 1.0319 0.0794 + 4684TIP3 OH232920 5.537 2.262 8.270 -0.1184 -0.3701 0.6647 + 4684TIP3 H132921 5.461 2.218 8.308 0.6461 -1.4367 0.9631 + 4684TIP3 H232922 5.607 2.251 8.333 0.0817 1.4080 0.8205 + 4685TIP3 OH232923 2.101 6.520 1.091 -0.0784 -0.2982 -0.6321 + 4685TIP3 H132924 2.121 6.439 1.138 -0.8049 -1.1771 -1.7679 + 4685TIP3 H232925 2.007 6.516 1.074 -0.2942 1.2156 0.0355 + 4686TIP3 OH232926 5.150 3.388 6.918 -0.3876 -0.2114 -0.1714 + 4686TIP3 H132927 5.197 3.340 6.849 0.5585 1.1831 -0.5572 + 4686TIP3 H232928 5.212 3.393 6.990 0.1355 1.6359 -0.6782 + 4687TIP3 OH232929 0.637 1.336 0.847 0.5452 -0.2933 -0.1964 + 4687TIP3 H132930 0.590 1.312 0.926 -0.2069 0.5610 -0.3696 + 4687TIP3 H232931 0.713 1.386 0.878 -2.0140 4.0185 -0.0202 + 4688TIP3 OH232932 2.055 5.404 9.711 -0.2270 -0.0590 0.1210 + 4688TIP3 H132933 2.082 5.315 9.688 0.9420 0.2191 0.3278 + 4688TIP3 H232934 1.998 5.431 9.640 0.5450 -0.4774 -0.6766 + 4689TIP3 OH232935 6.398 5.182 2.080 -0.0753 0.7030 0.3004 + 4689TIP3 H132936 6.466 5.234 2.037 2.9513 -1.1359 2.3928 + 4689TIP3 H232937 6.348 5.245 2.131 0.7115 2.0501 -0.5266 + 4690TIP3 OH232938 6.090 0.684 1.788 0.0593 -0.3155 -0.0743 + 4690TIP3 H132939 6.026 0.748 1.819 0.9183 0.7562 -0.4222 + 4690TIP3 H232940 6.086 0.612 1.850 -0.3250 0.4705 0.8242 + 4691TIP3 OH232941 0.270 3.199 2.393 -0.1470 0.2438 -0.4695 + 4691TIP3 H132942 0.283 3.172 2.484 -2.0436 -1.3009 -0.5860 + 4691TIP3 H232943 0.300 3.124 2.341 0.9922 1.1386 -1.1380 + 4692TIP3 OH232944 5.089 1.856 8.964 0.3671 -0.6204 -0.1155 + 4692TIP3 H132945 5.008 1.808 8.982 -0.6477 0.9914 -0.2581 + 4692TIP3 H232946 5.120 1.884 9.051 0.0402 -0.0902 -0.1672 + 4693TIP3 OH232947 0.442 3.355 1.060 -0.3451 -0.1047 -0.3705 + 4693TIP3 H132948 0.483 3.313 0.985 0.5858 0.5503 -0.2456 + 4693TIP3 H232949 0.402 3.434 1.024 1.7581 1.2383 0.0906 + 4694TIP3 OH232950 1.015 4.744 6.543 0.2231 0.0746 0.0948 + 4694TIP3 H132951 1.103 4.709 6.529 0.8068 1.3624 0.3963 + 4694TIP3 H232952 0.996 4.793 6.463 0.5605 1.3241 0.7497 + 4695TIP3 OH232953 5.632 1.198 1.948 -0.5673 -0.3181 0.5012 + 4695TIP3 H132954 5.543 1.171 1.924 -0.1538 -1.0820 -0.1638 + 4695TIP3 H232955 5.620 1.242 2.033 -1.4519 -1.2514 0.8839 + 4696TIP3 OH232956 2.459 3.779 7.123 0.7794 0.2277 -0.1721 + 4696TIP3 H132957 2.376 3.749 7.085 0.3137 0.4779 0.6332 + 4696TIP3 H232958 2.449 3.874 7.130 1.7769 0.4624 -1.5820 + 4697TIP3 OH232959 5.940 1.605 1.858 0.3534 0.4321 0.6295 + 4697TIP3 H132960 5.990 1.686 1.873 -0.5498 1.3559 -1.0319 + 4697TIP3 H232961 5.979 1.567 1.780 0.0328 -0.1334 0.7399 + 4698TIP3 OH232962 0.761 5.901 9.627 -0.5196 -0.1784 -0.4650 + 4698TIP3 H132963 0.723 5.976 9.674 -2.2183 -1.7963 0.8925 + 4698TIP3 H232964 0.810 5.853 9.693 -0.6331 -1.0145 -0.9732 + 4699TIP3 OH232965 6.654 1.192 9.547 -1.1091 -0.0093 -0.1494 + 4699TIP3 H132966 6.703 1.237 9.616 -1.7392 -2.3124 1.9101 + 4699TIP3 H232967 6.618 1.263 9.494 -0.0784 1.8460 1.4870 + 4700TIP3 OH232968 0.812 1.296 0.112 -0.7252 -0.2856 -0.0912 + 4700TIP3 H132969 0.798 1.258 0.024 -2.0722 -2.0840 0.8167 + 4700TIP3 H232970 0.907 1.302 0.121 -0.5409 -0.9752 -1.3275 + 4701TIP3 OH232971 3.259 6.272 0.875 0.6084 0.0860 0.4319 + 4701TIP3 H132972 3.232 6.334 0.808 0.5342 -0.8695 -0.4607 + 4701TIP3 H232973 3.245 6.317 0.958 0.5507 1.2376 -0.1860 + 4702TIP3 OH232974 5.175 1.727 7.838 -0.2490 -0.1163 0.2001 + 4702TIP3 H132975 5.229 1.799 7.871 -0.7580 -0.6715 2.4109 + 4702TIP3 H232976 5.175 1.662 7.909 -2.3588 -0.9134 -0.4480 + 4703TIP3 OH232977 5.157 5.074 2.190 -0.3862 -0.3142 0.0242 + 4703TIP3 H132978 5.249 5.050 2.199 -0.6589 -0.8531 1.6084 + 4703TIP3 H232979 5.158 5.154 2.137 1.0579 0.2669 0.8966 + 4704TIP3 OH232980 1.525 6.677 7.118 0.4397 -0.8317 0.0134 + 4704TIP3 H132981 1.467 6.724 7.058 -0.1072 -0.2862 0.9327 + 4704TIP3 H232982 1.465 6.636 7.181 1.0320 1.4489 2.2402 + 4705TIP3 OH232983 0.605 3.913 8.049 0.4187 0.4789 0.0583 + 4705TIP3 H132984 0.638 3.927 8.138 -0.0650 1.6222 0.0835 + 4705TIP3 H232985 0.655 3.839 8.016 0.5742 0.0055 1.2976 + 4706TIP3 OH232986 2.999 4.892 2.643 -0.0810 0.3512 0.1381 + 4706TIP3 H132987 2.972 4.966 2.589 0.1513 -1.2395 -2.3126 + 4706TIP3 H232988 3.043 4.932 2.718 2.0075 2.7027 -2.1406 + 4707TIP3 OH232989 1.412 4.398 8.491 -0.4111 0.5884 0.0021 + 4707TIP3 H132990 1.356 4.429 8.420 -1.0386 3.2392 1.5365 + 4707TIP3 H232991 1.439 4.477 8.537 -0.6094 -1.0318 3.1598 + 4708TIP3 OH232992 0.141 5.385 9.850 0.3296 0.5632 -0.3320 + 4708TIP3 H132993 0.200 5.358 9.920 -1.1936 0.8312 1.0984 + 4708TIP3 H232994 0.150 5.317 9.783 2.3344 0.6814 -0.2422 + 4709TIP3 OH232995 4.922 1.010 3.095 0.1558 -0.4298 -0.0631 + 4709TIP3 H132996 4.842 0.958 3.099 0.4823 -0.8621 2.1510 + 4709TIP3 H232997 4.918 1.067 3.172 1.8362 -0.2510 -0.0623 + 4710TIP3 OH232998 0.410 5.457 7.955 -0.4919 -0.4592 -0.6502 + 4710TIP3 H132999 0.472 5.392 7.923 -1.0151 -1.8743 1.0322 + 4710TIP3 H233000 0.461 5.513 8.013 -0.0756 0.5694 -1.9745 + 4711TIP3 OH233001 4.420 5.224 2.333 0.4441 -0.1083 0.5203 + 4711TIP3 H133002 4.478 5.153 2.360 -1.7204 -1.6727 1.3716 + 4711TIP3 H233003 4.444 5.297 2.391 1.4288 -0.7464 0.9559 + 4712TIP3 OH233004 4.661 2.804 0.493 -0.4349 0.1495 0.1469 + 4712TIP3 H133005 4.653 2.817 0.587 0.7078 0.9415 0.1656 + 4712TIP3 H233006 4.707 2.883 0.462 -1.5795 0.3334 -1.2059 + 4713TIP3 OH233007 4.169 2.024 2.228 0.1747 -0.6060 -0.2973 + 4713TIP3 H133008 4.087 2.072 2.219 -1.1355 -2.4329 1.0817 + 4713TIP3 H233009 4.147 1.934 2.202 1.9945 -0.9424 -0.8044 + 4714TIP3 OH233010 4.442 3.976 1.188 -0.1909 -1.1646 -0.2524 + 4714TIP3 H133011 4.498 3.951 1.261 -0.2685 -0.3134 0.1180 + 4714TIP3 H233012 4.501 4.018 1.126 -0.3502 -0.5905 -0.0231 + 4715TIP3 OH233013 4.142 2.308 7.609 -0.0186 -0.6388 0.3435 + 4715TIP3 H133014 4.152 2.400 7.585 1.5985 -1.3900 -2.3642 + 4715TIP3 H233015 4.051 2.299 7.635 -0.5444 1.5047 -0.5936 + 4716TIP3 OH233016 5.382 5.871 9.890 -0.0984 0.1084 -0.1157 + 4716TIP3 H133017 5.458 5.812 9.887 -0.9152 -0.9863 -0.0101 + 4716TIP3 H233018 5.318 5.830 9.831 -0.1319 1.7390 -1.2650 + 4717TIP3 OH233019 0.488 1.370 1.456 0.0907 0.5310 0.3110 + 4717TIP3 H133020 0.437 1.339 1.531 -0.2046 1.3521 0.4672 + 4717TIP3 H233021 0.423 1.395 1.391 0.3580 -1.0210 -0.5982 + 4718TIP3 OH233022 3.732 1.598 8.336 -0.0997 0.3414 0.0422 + 4718TIP3 H133023 3.750 1.640 8.420 -0.9310 -1.5619 1.2343 + 4718TIP3 H233024 3.811 1.547 8.318 -0.2824 0.0245 0.1352 + 4719TIP3 OH233025 3.266 1.961 9.741 -0.0629 -0.0573 -0.3743 + 4719TIP3 H133026 3.336 2.002 9.690 -0.8133 1.5773 -0.1801 + 4719TIP3 H233027 3.281 1.991 9.830 -0.7671 -0.0228 -0.2607 + 4720TIP3 OH233028 5.134 4.842 6.993 0.2861 0.1955 0.0982 + 4720TIP3 H133029 5.219 4.834 7.037 1.0311 1.7213 -0.9892 + 4720TIP3 H233030 5.150 4.811 6.904 -1.0116 -2.0996 0.5824 + 4721TIP3 OH233031 3.106 4.485 8.405 -0.6337 0.4806 0.2830 + 4721TIP3 H133032 3.187 4.435 8.417 -1.3017 -0.3558 1.5510 + 4721TIP3 H233033 3.091 4.483 8.310 1.4462 1.7070 -0.1363 + 4722TIP3 OH233034 0.463 2.295 8.096 0.2116 0.6829 1.0013 + 4722TIP3 H133035 0.378 2.252 8.089 0.4399 0.4699 -0.8350 + 4722TIP3 H233036 0.499 2.294 8.007 1.0682 2.9693 1.2454 + 4723TIP3 OH233037 2.016 6.613 7.124 0.1205 0.2730 0.1796 + 4723TIP3 H133038 2.038 6.522 7.102 -0.0674 0.5098 -1.0883 + 4723TIP3 H233039 2.034 6.662 7.043 -1.1082 1.1302 0.3983 + 4724TIP3 OH233040 4.129 5.341 7.525 -0.2603 0.5565 0.0294 + 4724TIP3 H133041 4.178 5.313 7.602 -1.1677 0.5475 0.6251 + 4724TIP3 H233042 4.038 5.323 7.547 -0.4137 -1.1575 -1.7777 + 4725TIP3 OH233043 1.303 4.868 9.748 -0.0644 -0.0373 0.3475 + 4725TIP3 H133044 1.216 4.909 9.755 0.3468 0.7708 0.8004 + 4725TIP3 H233045 1.286 4.774 9.756 -0.9319 0.0891 0.1234 + 4726TIP3 OH233046 4.083 0.361 7.853 0.1701 0.2139 0.4835 + 4726TIP3 H133047 4.173 0.360 7.887 -0.4741 1.8609 2.4522 + 4726TIP3 H233048 4.037 0.423 7.910 -2.9074 -2.5474 1.3151 + 4727TIP3 OH233049 2.657 2.847 1.906 -0.5127 -0.5984 0.4105 + 4727TIP3 H133050 2.643 2.806 1.991 -1.8683 -2.8555 -0.7836 + 4727TIP3 H233051 2.721 2.791 1.862 0.1895 0.5414 -0.0635 + 4728TIP3 OH233052 2.006 0.987 1.695 0.0391 0.2430 0.1620 + 4728TIP3 H133053 1.958 1.058 1.739 0.8222 1.2256 -0.5309 + 4728TIP3 H233054 1.938 0.936 1.651 -0.6298 0.0044 1.4283 + 4729TIP3 OH233055 5.033 3.183 0.477 0.2578 -0.2501 -0.5222 + 4729TIP3 H133056 5.099 3.213 0.415 0.8273 1.8133 0.9646 + 4729TIP3 H233057 5.083 3.144 0.548 -0.2710 -0.8335 -0.4615 + 4730TIP3 OH233058 4.617 4.742 3.242 -0.0920 -0.4683 0.1771 + 4730TIP3 H133059 4.679 4.679 3.279 0.3779 -0.1771 -0.1021 + 4730TIP3 H233060 4.671 4.817 3.217 -0.7918 0.5094 1.4959 + 4731TIP3 OH233061 0.947 2.074 2.164 0.3685 0.4982 0.1189 + 4731TIP3 H133062 0.896 2.127 2.226 0.4247 -0.1085 0.6924 + 4731TIP3 H233063 0.973 2.136 2.096 2.0650 1.6538 1.7341 + 4732TIP3 OH233064 0.275 0.095 8.857 0.0379 0.5709 0.7957 + 4732TIP3 H133065 0.200 0.155 8.854 -0.2741 0.1578 -0.1633 + 4732TIP3 H233066 0.244 0.019 8.906 0.0081 0.6376 0.8793 + 4733TIP3 OH233067 1.092 6.194 1.187 0.8248 0.5342 0.1978 + 4733TIP3 H133068 1.020 6.162 1.242 1.8090 -1.3329 0.4692 + 4733TIP3 H233069 1.050 6.258 1.129 -0.7800 0.5107 1.2429 + 4734TIP3 OH233070 0.833 6.182 8.797 0.0939 0.0286 -0.0027 + 4734TIP3 H133071 0.907 6.197 8.856 0.7552 -1.5336 -0.3979 + 4734TIP3 H233072 0.869 6.200 8.710 -0.8886 2.3738 -0.0107 + 4735TIP3 OH233073 3.288 3.952 6.459 0.6067 -0.0662 -0.4641 + 4735TIP3 H133074 3.254 3.863 6.458 0.6100 -0.1350 1.3375 + 4735TIP3 H233075 3.379 3.944 6.433 1.0585 -0.8591 1.2044 + 4736TIP3 OH233076 6.272 0.536 7.802 0.2710 0.5147 -0.0696 + 4736TIP3 H133077 6.245 0.451 7.768 2.8168 0.3830 -2.0040 + 4736TIP3 H233078 6.196 0.592 7.788 -0.7487 -0.9246 -0.6252 + 4737TIP3 OH233079 2.470 4.536 1.586 -0.5015 0.4776 -0.3839 + 4737TIP3 H133080 2.544 4.581 1.546 0.3581 0.5181 1.1592 + 4737TIP3 H233081 2.502 4.510 1.672 -1.1196 -2.6795 -1.0044 + 4738TIP3 OH233082 2.321 4.936 9.844 0.1810 0.2849 0.2726 + 4738TIP3 H133083 2.392 4.981 9.799 -0.4595 -0.2337 -1.3337 + 4738TIP3 H233084 2.243 4.956 9.791 -0.4884 -0.8895 0.7885 + 4739TIP3 OH233085 2.603 5.098 8.951 0.0875 0.0258 -0.0402 + 4739TIP3 H133086 2.620 5.063 8.863 -1.2959 -2.2019 0.5172 + 4739TIP3 H233087 2.677 5.067 9.003 1.9099 2.8881 -0.6838 + 4740TIP3 OH233088 5.642 4.890 7.248 -0.8488 0.0692 0.1426 + 4740TIP3 H133089 5.729 4.927 7.234 -0.7154 0.2922 1.4474 + 4740TIP3 H233090 5.583 4.963 7.235 -0.6779 0.4443 1.3550 + 4741TIP3 OH233091 0.249 2.751 2.055 -0.0336 0.3011 0.0036 + 4741TIP3 H133092 0.216 2.819 1.995 2.0594 1.3521 -0.0542 + 4741TIP3 H233093 0.275 2.799 2.134 2.5478 -0.1904 -0.4558 + 4742TIP3 OH233094 0.793 5.036 9.355 0.3579 0.5065 -0.2121 + 4742TIP3 H133095 0.718 5.092 9.334 1.3360 3.0404 2.3354 + 4742TIP3 H233096 0.860 5.097 9.383 3.7042 -1.5993 -2.8905 + 4743TIP3 OH233097 5.476 0.789 1.637 -0.0431 0.0127 0.6725 + 4743TIP3 H133098 5.383 0.789 1.613 -0.2110 -1.1056 1.2382 + 4743TIP3 H233099 5.486 0.713 1.695 0.9685 0.8648 1.6520 + 4744TIP3 OH233100 2.866 4.713 1.782 0.4680 0.0240 0.6081 + 4744TIP3 H133101 2.879 4.629 1.738 -1.9110 -1.1183 1.8496 + 4744TIP3 H233102 2.877 4.779 1.713 0.1537 -1.4609 -0.9240 + 4745TIP3 OH233103 2.395 2.660 8.510 -0.1052 0.0163 0.3662 + 4745TIP3 H133104 2.367 2.582 8.557 -2.5600 0.9036 0.5259 + 4745TIP3 H233105 2.340 2.730 8.546 0.3229 1.3619 -1.4735 + 4746TIP3 OH233106 4.752 3.195 8.145 0.4898 -0.3601 -0.3193 + 4746TIP3 H133107 4.757 3.158 8.233 0.1881 0.4569 0.0524 + 4746TIP3 H233108 4.808 3.272 8.149 0.6318 -0.4304 -0.9049 + 4747TIP3 OH233109 1.787 1.173 0.306 0.6690 -0.4409 0.1685 + 4747TIP3 H133110 1.695 1.194 0.293 0.8702 0.9936 0.8757 + 4747TIP3 H233111 1.788 1.109 0.377 0.2556 -0.0578 0.5206 + 4748TIP3 OH233112 4.035 4.893 1.600 -0.5167 -0.1502 0.5443 + 4748TIP3 H133113 4.032 4.983 1.569 -0.9149 -0.1017 0.7087 + 4748TIP3 H233114 3.943 4.870 1.615 -0.3046 0.1903 2.6861 + 4749TIP3 OH233115 0.665 3.722 8.490 0.4031 -0.1762 -0.0309 + 4749TIP3 H133116 0.618 3.639 8.487 1.6940 -0.9242 -0.3906 + 4749TIP3 H233117 0.754 3.699 8.518 0.4853 1.2379 1.0163 + 4750TIP3 OH233118 1.059 4.899 1.883 -0.2508 0.3819 -0.2351 + 4750TIP3 H133119 1.114 4.878 1.958 -0.1300 -0.8851 -0.6424 + 4750TIP3 H233120 0.980 4.937 1.920 -1.5999 -3.0920 0.8816 + 4751TIP3 OH233121 6.633 2.532 7.338 -0.1702 -0.0179 0.2053 + 4751TIP3 H133122 6.580 2.611 7.325 -1.2252 -0.6770 0.3338 + 4751TIP3 H233123 6.720 2.555 7.306 0.9093 2.7165 4.3840 + 4752TIP3 OH233124 0.352 6.193 2.738 0.1055 -0.3227 0.6654 + 4752TIP3 H133125 0.421 6.130 2.757 0.1179 -0.1359 1.2446 + 4752TIP3 H233126 0.271 6.142 2.739 0.2205 -0.5251 0.0752 + 4753TIP3 OH233127 1.697 4.774 2.095 -0.2116 0.4296 0.1107 + 4753TIP3 H133128 1.776 4.745 2.139 0.6182 1.2662 -0.7691 + 4753TIP3 H233129 1.654 4.693 2.067 1.4618 -0.0386 -1.3006 + 4754TIP3 OH233130 4.200 6.058 9.017 0.1347 -0.6758 0.6527 + 4754TIP3 H133131 4.155 5.980 9.051 0.5485 -1.8997 -1.3828 + 4754TIP3 H233132 4.150 6.081 8.938 1.1160 -0.0299 0.1952 + 4755TIP3 OH233133 4.037 4.448 9.383 0.0414 0.6298 -0.0434 + 4755TIP3 H133134 4.028 4.362 9.425 0.7087 1.9572 3.0803 + 4755TIP3 H233135 4.127 4.449 9.350 -0.3239 -0.2356 -1.1481 + 4756TIP3 OH233136 1.163 4.235 7.948 0.3918 -0.0607 0.2073 + 4756TIP3 H133137 1.211 4.245 7.866 0.3968 -0.9466 0.1003 + 4756TIP3 H233138 1.145 4.325 7.976 1.0850 0.2591 -0.3530 + 4757TIP3 OH233139 4.559 0.824 7.197 -0.1728 0.0725 -0.6113 + 4757TIP3 H133140 4.629 0.851 7.138 0.1211 0.0567 -0.2750 + 4757TIP3 H233141 4.583 0.735 7.224 -0.2349 0.1290 -0.3628 + 4758TIP3 OH233142 1.426 0.751 7.927 -0.6335 0.3775 0.6700 + 4758TIP3 H133143 1.351 0.785 7.975 -1.2305 -1.8251 1.3942 + 4758TIP3 H233144 1.389 0.715 7.846 -0.1804 0.3513 0.4680 + 4759TIP3 OH233145 2.223 5.113 6.524 0.5222 0.3427 -0.3781 + 4759TIP3 H133146 2.204 5.040 6.583 0.0980 -0.7058 -1.7574 + 4759TIP3 H233147 2.143 5.123 6.473 0.3771 2.1687 0.1556 + 4760TIP3 OH233148 3.890 1.873 9.461 -0.0934 -0.4787 0.1963 + 4760TIP3 H133149 3.821 1.905 9.520 -1.0099 0.2530 -1.1907 + 4760TIP3 H233150 3.844 1.814 9.401 0.4340 0.1391 -0.8504 + 4761TIP3 OH233151 1.842 5.357 2.216 -0.0485 -0.1484 -0.1016 + 4761TIP3 H133152 1.748 5.373 2.208 0.2701 1.6897 -0.5492 + 4761TIP3 H233153 1.874 5.428 2.272 1.3904 0.5029 -1.6814 + 4762TIP3 OH233154 3.267 3.235 0.671 0.6265 -0.5015 0.2516 + 4762TIP3 H133155 3.276 3.157 0.725 0.5029 -1.5374 -1.1811 + 4762TIP3 H233156 3.177 3.232 0.639 0.8031 -0.0847 -0.2949 + 4763TIP3 OH233157 2.872 3.114 9.063 -0.1351 0.7771 0.4553 + 4763TIP3 H133158 2.853 3.056 9.137 -1.2102 -0.4086 -0.6847 + 4763TIP3 H233159 2.790 3.163 9.050 -0.6269 -0.3764 -1.0720 + 4764TIP3 OH233160 5.787 6.547 2.306 0.7358 -0.8632 -0.0915 + 4764TIP3 H133161 5.704 6.594 2.307 1.6225 0.7987 0.6254 + 4764TIP3 H233162 5.770 6.467 2.257 -1.5390 -1.0639 0.9335 + 4765TIP3 OH233163 1.467 0.604 9.082 0.3371 -0.6654 0.3242 + 4765TIP3 H133164 1.429 0.517 9.073 -1.9088 0.0972 1.6324 + 4765TIP3 H233165 1.394 0.664 9.066 1.6823 0.9921 0.0637 + 4766TIP3 OH233166 0.248 5.147 2.400 0.3567 0.2663 0.2989 + 4766TIP3 H133167 0.241 5.237 2.370 -0.4445 0.8205 2.0501 + 4766TIP3 H233168 0.341 5.134 2.416 0.3665 1.0855 0.9198 + 4767TIP3 OH233169 4.650 1.616 9.913 0.4684 -0.2072 -0.2916 + 4767TIP3 H133170 4.650 1.544 9.850 -0.2320 -2.5955 2.2115 + 4767TIP3 H233171 4.558 1.626 9.937 0.7600 0.2980 0.6707 + 4768TIP3 OH233172 3.790 1.398 8.574 -0.1237 0.6453 0.3809 + 4768TIP3 H133173 3.698 1.379 8.592 -0.1700 1.0489 0.5890 + 4768TIP3 H233174 3.793 1.493 8.563 0.2984 0.6538 0.5470 + 4769TIP3 OH233175 5.169 5.839 7.062 0.2790 0.1901 -0.0217 + 4769TIP3 H133176 5.185 5.793 6.980 -1.2732 -0.2269 -0.1313 + 4769TIP3 H233177 5.223 5.794 7.126 -0.3579 -1.0776 -0.3479 + 4770TIP3 OH233178 0.834 2.504 0.699 -0.3072 -0.0896 -0.2316 + 4770TIP3 H133179 0.886 2.461 0.631 -1.8075 -2.3736 -0.0257 + 4770TIP3 H233180 0.743 2.487 0.674 -0.9070 0.0816 1.7060 + 4771TIP3 OH233181 5.804 3.717 2.252 0.1779 0.2804 0.0096 + 4771TIP3 H133182 5.886 3.732 2.204 -1.2665 -0.3760 -2.9006 + 4771TIP3 H233183 5.827 3.655 2.320 2.1141 0.1205 -0.7303 + 4772TIP3 OH233184 0.755 1.409 1.822 1.0988 0.0609 -0.0067 + 4772TIP3 H133185 0.759 1.375 1.912 -0.1162 -0.2628 -0.0601 + 4772TIP3 H233186 0.682 1.361 1.782 0.8273 1.1031 -0.7857 + 4773TIP3 OH233187 5.163 2.278 8.627 -0.3269 0.3328 -0.7381 + 4773TIP3 H133188 5.070 2.282 8.651 -1.1506 0.4879 -3.6282 + 4773TIP3 H233189 5.196 2.199 8.670 -1.9440 -0.0765 -0.1876 + 4774TIP3 OH233190 4.558 0.719 1.632 -0.3133 -0.3273 -0.8013 + 4774TIP3 H133191 4.546 0.652 1.700 -0.5654 1.8053 1.4179 + 4774TIP3 H233192 4.474 0.764 1.627 0.3229 0.8989 -0.9754 + 4775TIP3 OH233193 0.480 3.366 9.521 -0.6175 -0.4762 -0.3676 + 4775TIP3 H133194 0.529 3.323 9.591 -2.7406 -1.1207 0.8161 + 4775TIP3 H233195 0.439 3.294 9.473 -0.0869 0.0178 -1.5846 + 4776TIP3 OH233196 4.122 2.960 9.864 0.8351 0.4111 0.1686 + 4776TIP3 H133197 4.161 3.046 9.854 0.1483 0.9681 1.8262 + 4776TIP3 H233198 4.188 2.909 9.911 1.2654 -0.0020 -0.8641 + 4777TIP3 OH233199 3.847 0.447 1.744 -0.4812 -0.2755 0.5515 + 4777TIP3 H133200 3.883 0.435 1.656 -1.8674 -0.5890 -0.0019 + 4777TIP3 H233201 3.874 0.369 1.791 -0.2890 -0.4246 0.2011 + 4778TIP3 OH233202 5.701 4.745 9.119 -0.7472 -0.2631 -0.1868 + 4778TIP3 H133203 5.711 4.754 9.214 0.1920 -2.9738 0.0594 + 4778TIP3 H233204 5.788 4.766 9.084 -1.0345 0.5220 -0.4363 + 4779TIP3 OH233205 4.644 2.034 8.399 -0.3640 0.3779 0.4139 + 4779TIP3 H133206 4.734 2.060 8.381 -1.0029 1.0901 -2.1418 + 4779TIP3 H233207 4.642 1.940 8.383 0.0861 0.1983 1.3399 + 4780TIP3 OH233208 1.518 5.606 1.616 0.3179 -0.0207 -0.6099 + 4780TIP3 H133209 1.539 5.518 1.584 1.1785 0.4574 -1.3955 + 4780TIP3 H233210 1.524 5.598 1.711 0.6618 -0.7524 -0.6822 + 4781TIP3 OH233211 3.522 5.786 9.819 0.1168 0.6057 -0.1936 + 4781TIP3 H133212 3.469 5.751 9.890 -1.0332 2.3149 -0.1382 + 4781TIP3 H233213 3.460 5.801 9.747 0.5503 2.2260 -0.2815 + 4782TIP3 OH233214 0.415 4.154 9.318 -0.2559 -0.4616 -0.2965 + 4782TIP3 H133215 0.501 4.154 9.274 0.2496 1.6049 0.5882 + 4782TIP3 H233216 0.352 4.168 9.248 0.4412 1.5310 -0.5819 + 4783TIP3 OH233217 1.510 4.802 8.944 0.3301 0.1920 -0.4586 + 4783TIP3 H133218 1.599 4.838 8.947 0.1725 0.5387 0.3541 + 4783TIP3 H233219 1.515 4.721 8.994 0.3089 -0.0859 -0.8970 + 4784TIP3 OH233220 1.059 1.070 1.323 0.7621 -0.0831 0.2624 + 4784TIP3 H133221 0.982 1.123 1.304 0.1721 -0.4408 1.5096 + 4784TIP3 H233222 1.037 0.982 1.292 0.8164 -0.1067 0.2890 + 4785TIP3 OH233223 5.477 0.336 1.651 0.0352 -0.5168 -0.2344 + 4785TIP3 H133224 5.513 0.260 1.606 0.3975 -0.2714 -0.3581 + 4785TIP3 H233225 5.399 0.359 1.601 0.7411 0.0949 -1.0700 + 4786TIP3 OH233226 2.035 0.096 1.644 0.4728 0.0552 0.0602 + 4786TIP3 H133227 1.986 0.178 1.649 -0.4387 -0.5052 0.6718 + 4786TIP3 H233228 1.995 0.040 1.711 1.8706 -0.4719 0.5001 + 4787TIP3 OH233229 0.558 0.180 1.378 -0.3433 0.4074 0.0880 + 4787TIP3 H133230 0.630 0.144 1.430 -0.0720 -0.0778 -0.6007 + 4787TIP3 H233231 0.480 0.132 1.409 -0.5047 1.3734 1.2727 + 4788TIP3 OH233232 4.998 4.415 1.045 -0.2785 0.1590 -0.1974 + 4788TIP3 H133233 5.002 4.508 1.068 0.6441 0.3305 -0.9922 + 4788TIP3 H233234 5.011 4.414 0.950 -0.4359 -0.7773 -0.2138 + 4789TIP3 OH233235 6.176 3.074 1.917 0.3924 0.4009 0.1816 + 4789TIP3 H133236 6.189 2.980 1.928 -0.7314 0.1494 -0.4949 + 4789TIP3 H233237 6.091 3.091 1.958 0.0918 0.9243 -0.6318 + 4790TIP3 OH233238 4.613 1.134 8.302 -0.4520 0.1408 0.2550 + 4790TIP3 H133239 4.600 1.163 8.392 -0.9309 -0.2072 0.3010 + 4790TIP3 H233240 4.526 1.105 8.273 -1.1845 3.5967 -1.5430 + 4791TIP3 OH233241 3.325 0.765 7.947 -0.0822 -0.2471 -0.0758 + 4791TIP3 H133242 3.368 0.790 7.864 0.2070 1.5763 0.5703 + 4791TIP3 H233243 3.236 0.742 7.921 0.1217 -0.0931 -0.9620 + 4792TIP3 OH233244 6.246 5.197 6.945 0.0462 0.1490 0.0697 + 4792TIP3 H133245 6.180 5.203 6.875 0.6383 -2.6318 -0.8547 + 4792TIP3 H233246 6.329 5.186 6.899 0.6220 -0.3883 1.1978 + 4793TIP3 OH233247 4.315 3.049 0.956 0.3322 -0.2519 0.6120 + 4793TIP3 H133248 4.405 3.056 0.989 0.4753 0.7900 0.0274 + 4793TIP3 H233249 4.299 2.955 0.950 1.9466 -0.4692 -0.7853 + 4794TIP3 OH233250 2.784 3.764 9.735 0.8703 0.5507 -0.0974 + 4794TIP3 H133251 2.744 3.681 9.760 0.8463 1.0718 1.7545 + 4794TIP3 H233252 2.807 3.753 9.643 -0.2233 -1.0600 -0.2167 + 4795TIP3 OH233253 5.570 3.473 0.667 -0.6727 -0.4936 0.5263 + 4795TIP3 H133254 5.506 3.478 0.596 1.8145 0.1027 -1.8439 + 4795TIP3 H233255 5.566 3.559 0.708 -1.9507 -0.7519 1.0053 + 4796TIP3 OH233256 5.806 1.729 8.562 -0.0922 -0.4991 0.0623 + 4796TIP3 H133257 5.815 1.715 8.656 0.2029 -1.6435 -0.1161 + 4796TIP3 H233258 5.788 1.822 8.553 1.1414 -0.1221 1.1626 + 4797TIP3 OH233259 2.820 3.048 9.703 0.4767 -0.0152 -0.2104 + 4797TIP3 H133260 2.889 3.113 9.691 0.4963 0.1390 0.6462 + 4797TIP3 H233261 2.839 3.008 9.788 -0.0250 -0.5407 -0.3400 + 4798TIP3 OH233262 3.805 6.202 0.666 -0.0822 -0.0092 -0.1210 + 4798TIP3 H133263 3.761 6.130 0.711 0.2531 -0.0171 0.1976 + 4798TIP3 H233264 3.897 6.194 0.691 -0.0654 0.6243 0.0452 + 4799TIP3 OH233265 3.907 4.739 2.892 -0.1531 0.0989 0.1159 + 4799TIP3 H133266 3.983 4.684 2.913 -0.5882 -0.3075 0.6876 + 4799TIP3 H233267 3.840 4.677 2.862 -0.3380 0.4258 -0.1565 + 4800TIP3 OH233268 1.016 2.091 3.131 0.3522 0.7795 0.2737 + 4800TIP3 H133269 0.932 2.048 3.145 1.3245 -0.5545 2.4488 + 4800TIP3 H233270 1.060 2.037 3.066 -0.8627 2.1721 -1.8251 + 4801TIP3 OH233271 4.370 3.386 9.036 1.1727 0.1543 -0.5392 + 4801TIP3 H133272 4.373 3.458 8.973 0.9395 -1.7783 -2.9010 + 4801TIP3 H233273 4.460 3.379 9.069 0.9149 2.3419 0.8179 + 4802TIP3 OH233274 0.736 4.753 6.724 0.1878 0.4577 0.2734 + 4802TIP3 H133275 0.710 4.680 6.668 -1.7184 0.5478 0.9522 + 4802TIP3 H233276 0.695 4.830 6.685 -0.2389 0.6957 1.1529 + 4803TIP3 OH233277 3.458 5.554 1.565 0.1814 0.8539 -0.0658 + 4803TIP3 H133278 3.512 5.573 1.488 0.9698 0.6964 0.4373 + 4803TIP3 H233279 3.500 5.477 1.605 -0.2744 0.8788 0.4658 + 4804TIP3 OH233280 0.960 4.664 7.575 0.3644 -0.2725 -0.1460 + 4804TIP3 H133281 1.041 4.664 7.523 0.2125 2.0492 -0.4762 + 4804TIP3 H233282 0.988 4.642 7.664 1.6099 1.6588 -0.0002 + 4805TIP3 OH233283 5.397 1.307 3.089 0.0544 -0.0574 0.7392 + 4805TIP3 H133284 5.450 1.333 3.165 0.5204 -0.3383 0.5148 + 4805TIP3 H233285 5.436 1.354 3.015 0.4241 -0.7915 0.4576 + 4806TIP3 OH233286 3.295 5.246 7.358 -0.1451 -0.1934 0.0566 + 4806TIP3 H133287 3.269 5.171 7.411 -0.7888 0.3634 0.5461 + 4806TIP3 H233288 3.275 5.322 7.413 3.3068 0.3005 0.8631 + 4807TIP3 OH233289 6.462 4.157 1.452 -0.4828 0.4907 0.3071 + 4807TIP3 H133290 6.394 4.092 1.431 -1.3182 0.7760 1.9579 + 4807TIP3 H233291 6.476 4.147 1.546 0.7615 1.4173 0.2406 + 4808TIP3 OH233292 3.130 2.501 1.018 0.7039 -0.1606 0.2919 + 4808TIP3 H133293 3.197 2.512 1.085 1.4351 -1.8946 -0.1103 + 4808TIP3 H233294 3.094 2.414 1.032 -1.6276 0.7812 0.5843 + 4809TIP3 OH233295 1.276 0.247 0.884 0.2499 0.2207 0.8189 + 4809TIP3 H133296 1.254 0.206 0.968 -0.3577 1.1940 1.1471 + 4809TIP3 H233297 1.258 0.340 0.897 2.4075 0.7659 0.3549 + 4810TIP3 OH233298 3.472 6.363 1.514 -0.2625 -0.2277 0.0711 + 4810TIP3 H133299 3.551 6.313 1.491 -1.1505 -1.8285 0.3370 + 4810TIP3 H233300 3.501 6.454 1.517 2.0207 -0.9231 1.9913 + 4811TIP3 OH233301 4.259 2.640 2.574 0.0724 -0.0874 -0.3159 + 4811TIP3 H133302 4.200 2.627 2.648 -1.1968 1.9205 -0.8868 + 4811TIP3 H233303 4.342 2.666 2.614 -1.1481 3.0331 0.4842 + 4812TIP3 OH233304 1.986 1.698 1.779 0.5573 0.1612 0.1326 + 4812TIP3 H133305 1.997 1.789 1.807 -0.6965 0.2771 0.3173 + 4812TIP3 H233306 1.900 1.673 1.813 1.7001 -1.7564 1.8391 + 4813TIP3 OH233307 1.603 2.025 1.271 0.3005 0.2456 0.0585 + 4813TIP3 H133308 1.585 1.959 1.338 0.6257 1.4613 1.4162 + 4813TIP3 H233309 1.698 2.022 1.260 0.2548 0.0993 -0.2823 + 4814TIP3 OH233310 5.719 0.280 0.728 -0.0370 -0.5449 -0.1022 + 4814TIP3 H133311 5.773 0.358 0.710 2.1980 -1.9931 -0.1059 + 4814TIP3 H233312 5.647 0.286 0.666 -0.7882 2.2608 0.8851 + 4815TIP3 OH233313 0.867 3.891 7.944 0.5340 0.0342 -0.3160 + 4815TIP3 H133314 0.938 3.875 8.005 0.5615 0.4270 -0.2423 + 4815TIP3 H233315 0.861 3.810 7.892 0.0151 -0.6022 0.6960 + 4816TIP3 OH233316 4.192 5.787 0.417 0.1639 -0.0463 -0.3336 + 4816TIP3 H133317 4.253 5.733 0.467 -0.8369 -0.1340 0.8605 + 4816TIP3 H233318 4.247 5.847 0.367 1.2481 -1.0926 -0.4318 + 4817TIP3 OH233319 2.952 3.436 7.962 0.4037 -0.2825 -0.4402 + 4817TIP3 H133320 2.883 3.502 7.960 1.1859 0.6489 1.2781 + 4817TIP3 H233321 2.919 3.365 7.907 -1.6965 0.3419 -0.0748 + 4818TIP3 OH233322 0.264 4.991 2.706 0.8169 0.1668 0.0928 + 4818TIP3 H133323 0.360 4.997 2.704 1.1442 1.3080 5.2849 + 4818TIP3 H233324 0.234 5.081 2.696 0.2135 -0.1518 -1.2331 + 4819TIP3 OH233325 2.057 1.610 7.168 -0.1523 0.2728 -0.3069 + 4819TIP3 H133326 2.141 1.642 7.135 -0.5301 0.6813 -0.8976 + 4819TIP3 H233327 2.063 1.514 7.158 0.4674 0.2499 0.2179 + 4820TIP3 OH233328 4.341 1.511 6.924 -0.1477 0.2038 0.6261 + 4820TIP3 H133329 4.337 1.543 6.834 0.3022 1.3704 1.0007 + 4820TIP3 H233330 4.434 1.503 6.942 -0.1686 1.6451 1.5323 + 4821TIP3 OH233331 0.142 4.936 7.117 -0.3668 -0.0858 -0.3897 + 4821TIP3 H133332 0.136 4.841 7.121 -0.5516 -0.0678 -0.2365 + 4821TIP3 H233333 0.209 4.953 7.050 1.0019 -0.3613 0.8597 + 4822TIP3 OH233334 4.527 2.088 7.888 -0.3140 -0.2989 -0.1946 + 4822TIP3 H133335 4.568 2.110 7.971 -0.6540 1.3168 -0.4321 + 4822TIP3 H233336 4.469 2.014 7.910 0.3973 -0.5975 0.7636 + 4823TIP3 OH233337 6.399 1.590 2.558 -0.1814 -0.0000 0.0796 + 4823TIP3 H133338 6.379 1.552 2.643 0.2449 -1.3732 -0.4177 + 4823TIP3 H233339 6.316 1.629 2.529 -0.1081 1.3623 1.5149 + 4824TIP3 OH233340 0.770 5.418 6.652 0.3313 0.6343 -0.1604 + 4824TIP3 H133341 0.687 5.455 6.683 0.6487 2.4373 -1.3313 + 4824TIP3 H233342 0.747 5.375 6.570 0.0812 -1.3777 0.8974 + 4825TIP3 OH233343 4.659 3.422 0.543 0.2389 -0.0264 0.3097 + 4825TIP3 H133344 4.719 3.372 0.598 -1.0629 -1.2147 0.7049 + 4825TIP3 H233345 4.572 3.398 0.574 -0.5134 0.0155 -1.6217 + 4826TIP3 OH233346 0.871 6.414 0.679 -0.5100 -0.0823 -0.0901 + 4826TIP3 H133347 0.959 6.378 0.675 -0.2591 0.2540 1.5388 + 4826TIP3 H233348 0.872 6.487 0.617 0.7704 0.6907 0.7817 + 4827TIP3 OH233349 6.627 1.543 8.161 -0.0668 -0.4806 1.0431 + 4827TIP3 H133350 6.661 1.604 8.097 -1.5269 -0.3120 0.3807 + 4827TIP3 H233351 6.626 1.458 8.116 -1.5186 -0.2809 0.6427 + 4828TIP3 OH233352 0.659 5.037 7.058 -0.0431 0.2075 0.3271 + 4828TIP3 H133353 0.643 4.954 7.013 0.7039 -0.4798 1.2856 + 4828TIP3 H233354 0.647 5.104 6.990 0.1670 -0.7330 -0.6661 + 4829TIP3 OH233355 4.074 4.677 7.088 -0.1314 -0.2589 0.0762 + 4829TIP3 H133356 4.148 4.692 7.029 -1.3454 2.3677 -0.9418 + 4829TIP3 H233357 4.022 4.609 7.045 -0.3501 0.7421 -1.3129 + 4830TIP3 OH233358 5.548 0.100 7.973 -0.0568 -0.0626 0.0154 + 4830TIP3 H133359 5.530 0.080 8.065 -1.8476 0.2252 -0.2294 + 4830TIP3 H233360 5.524 0.020 7.926 -3.9375 1.2589 -0.6195 + 4831TIP3 OH233361 3.119 0.859 7.754 -0.3917 -0.1507 -0.1199 + 4831TIP3 H133362 3.098 0.865 7.661 1.0659 -0.7685 -0.5246 + 4831TIP3 H233363 3.147 0.948 7.778 1.8228 -0.5447 -0.9987 + 4832TIP3 OH233364 5.949 6.214 9.529 -0.1135 0.5299 0.4995 + 4832TIP3 H133365 6.002 6.153 9.580 0.6500 0.9851 0.2760 + 4832TIP3 H233366 5.936 6.289 9.588 0.8386 1.0913 0.0167 + 4833TIP3 OH233367 0.250 3.359 7.635 -0.6406 0.4209 0.9507 + 4833TIP3 H133368 0.191 3.287 7.614 2.0270 -2.2478 1.9845 + 4833TIP3 H233369 0.304 3.370 7.556 1.3713 -1.3313 2.0004 + 4834TIP3 OH233370 1.458 5.848 1.850 0.0068 0.5832 -0.7554 + 4834TIP3 H133371 1.378 5.887 1.884 -0.6442 -1.0802 -0.2530 + 4834TIP3 H233372 1.521 5.920 1.846 -1.2933 1.7729 -0.4695 + 4835TIP3 OH233373 3.687 5.974 0.482 -0.1601 -0.3343 -0.1635 + 4835TIP3 H133374 3.782 5.983 0.474 -0.0587 -0.3842 0.8425 + 4835TIP3 H233375 3.674 5.888 0.520 -0.6928 -0.8715 -1.5128 + 4836TIP3 OH233376 3.283 4.809 6.651 0.0609 -0.1859 0.1189 + 4836TIP3 H133377 3.196 4.848 6.645 -0.0487 -0.3043 0.8998 + 4836TIP3 H233378 3.329 4.862 6.716 0.4777 -0.3034 -0.0767 + 4837TIP3 OH233379 5.286 1.165 1.567 0.1289 0.1404 -0.0060 + 4837TIP3 H133380 5.215 1.128 1.619 0.1695 1.1813 0.8419 + 4837TIP3 H233381 5.267 1.140 1.477 -1.8114 1.1284 0.0890 + 4838TIP3 OH233382 3.774 4.902 0.159 -0.3997 0.2350 0.4582 + 4838TIP3 H133383 3.783 4.922 0.252 0.6756 -0.0711 0.4369 + 4838TIP3 H233384 3.809 4.813 0.150 -0.4146 0.2957 -0.2471 + 4839TIP3 OH233385 1.586 2.660 9.606 -0.4458 0.5260 0.1250 + 4839TIP3 H133386 1.625 2.688 9.523 -0.2806 0.0442 0.0350 + 4839TIP3 H233387 1.501 2.624 9.583 -0.7475 1.1274 0.2655 + 4840TIP3 OH233388 5.517 5.335 0.501 0.0778 0.0170 -0.3582 + 4840TIP3 H133389 5.538 5.389 0.577 -1.1331 -1.0223 0.7603 + 4840TIP3 H233390 5.426 5.356 0.480 -0.1285 -0.9058 -0.4628 + 4841TIP3 OH233391 0.939 3.321 0.881 0.9973 0.4503 0.3645 + 4841TIP3 H133392 0.891 3.389 0.928 2.1430 1.2323 0.4627 + 4841TIP3 H233393 1.025 3.360 0.863 1.1847 -0.4501 -0.8712 + 4842TIP3 OH233394 3.479 3.657 0.996 0.0139 -0.3481 0.2298 + 4842TIP3 H133395 3.505 3.626 0.909 2.6953 1.1063 0.4039 + 4842TIP3 H233396 3.520 3.743 1.003 -1.8194 0.4463 2.1994 + 4843TIP3 OH233397 0.282 2.826 7.339 -0.0827 0.3182 -0.0337 + 4843TIP3 H133398 0.202 2.854 7.384 0.6202 0.8740 0.8912 + 4843TIP3 H233399 0.290 2.887 7.265 -0.1951 0.6340 0.2144 + 4844TIP3 OH233400 2.524 2.698 9.964 0.1744 0.4478 0.0406 + 4844TIP3 H133401 2.473 2.682 10.044 -0.6247 2.6568 0.0352 + 4844TIP3 H233402 2.470 2.758 9.913 0.3198 -1.4746 -2.5642 + 4845TIP3 OH233403 3.221 6.164 9.168 0.0260 0.4085 0.1958 + 4845TIP3 H133404 3.154 6.187 9.103 -0.8014 2.1152 1.5860 + 4845TIP3 H233405 3.226 6.068 9.163 -2.3778 0.2318 -0.1153 + 4846TIP3 OH233406 6.452 6.230 9.598 -0.1719 -0.5110 0.0677 + 4846TIP3 H133407 6.382 6.284 9.561 -0.6044 -1.1355 -0.0432 + 4846TIP3 H233408 6.438 6.143 9.559 -0.3923 -1.0933 1.3796 + 4847TIP3 OH233409 5.528 3.551 2.016 0.2071 -0.1663 -0.5055 + 4847TIP3 H133410 5.563 3.521 1.932 2.9210 -0.6038 0.6624 + 4847TIP3 H233411 5.517 3.471 2.067 0.0499 0.2030 0.0533 + 4848TIP3 OH233412 1.333 3.675 0.620 0.7263 -0.2596 -0.2976 + 4848TIP3 H133413 1.273 3.745 0.644 -1.4338 -2.0023 -0.3126 + 4848TIP3 H233414 1.419 3.717 0.619 -0.3232 2.1196 0.7200 + 4849TIP3 OH233415 0.106 4.307 8.219 -0.1646 0.0693 -0.0237 + 4849TIP3 H133416 0.178 4.358 8.256 0.7255 -1.4493 0.4142 + 4849TIP3 H233417 0.069 4.259 8.293 -1.2754 0.3721 -0.3510 + 4850TIP3 OH233418 3.631 1.231 9.639 -0.1954 -0.1116 -0.7374 + 4850TIP3 H133419 3.668 1.143 9.636 1.0026 0.3920 -2.0540 + 4850TIP3 H233420 3.538 1.219 9.619 0.1441 -0.9934 -1.9130 + 4851TIP3 OH233421 0.749 5.342 1.930 -0.0257 -0.1748 0.1408 + 4851TIP3 H133422 0.746 5.300 1.844 -1.1705 -1.2774 0.6880 + 4851TIP3 H233423 0.662 5.381 1.941 -0.0475 -0.4338 0.9749 + 4852TIP3 OH233424 6.515 4.628 7.401 -0.2593 -0.1301 0.4282 + 4852TIP3 H133425 6.595 4.579 7.381 -0.4890 0.6057 -2.8581 + 4852TIP3 H233426 6.546 4.710 7.438 0.4447 -0.4165 0.4878 + 4853TIP3 OH233427 5.397 2.055 2.132 0.9498 -0.2060 0.0039 + 4853TIP3 H133428 5.335 2.064 2.204 1.4820 1.7566 0.2663 + 4853TIP3 H233429 5.483 2.056 2.174 1.2699 1.0552 -0.6235 + 4854TIP3 OH233430 4.552 6.400 8.828 -0.5972 -0.5114 -0.5088 + 4854TIP3 H133431 4.611 6.444 8.766 -0.2955 -1.5738 -1.0048 + 4854TIP3 H233432 4.607 6.381 8.904 -0.4034 -1.0957 -0.7868 + 4855TIP3 OH233433 1.935 0.034 0.641 0.0620 0.8244 -0.1679 + 4855TIP3 H133434 1.874 0.096 0.600 0.2178 -0.0457 -1.8070 + 4855TIP3 H233435 1.878 -0.031 0.683 -0.0989 1.5899 0.8478 + 4856TIP3 OH233436 2.686 0.308 2.078 -0.0161 0.5148 0.5257 + 4856TIP3 H133437 2.749 0.302 2.149 -1.1075 -0.6471 1.4571 + 4856TIP3 H233438 2.634 0.386 2.097 1.2422 1.6048 -0.3698 + 4857TIP3 OH233439 1.290 2.206 3.139 0.3145 -0.0886 0.3024 + 4857TIP3 H133440 1.341 2.131 3.107 1.2858 0.1887 1.1599 + 4857TIP3 H233441 1.202 2.171 3.152 0.5436 -0.8572 -0.1586 + 4858TIP3 OH233442 4.776 0.151 8.444 0.1494 -0.0438 -0.4742 + 4858TIP3 H133443 4.798 0.062 8.417 -0.2581 -0.2610 -0.0930 + 4858TIP3 H233444 4.792 0.152 8.539 -0.7566 0.0093 -0.3127 + 4859TIP3 OH233445 3.065 5.766 7.622 -0.3665 -0.5604 0.2489 + 4859TIP3 H133446 2.993 5.746 7.562 -0.8062 1.1068 0.1618 + 4859TIP3 H233447 3.127 5.818 7.570 -0.5514 0.5480 1.0864 + 4860TIP3 OH233448 4.582 4.077 8.045 -0.2308 0.0805 -0.7134 + 4860TIP3 H133449 4.524 4.004 8.064 0.4784 -0.4593 -0.5513 + 4860TIP3 H233450 4.532 4.155 8.070 -0.4789 -0.4325 0.4813 + 4861TIP3 OH233451 4.295 0.743 9.035 0.0083 -0.3204 0.1668 + 4861TIP3 H133452 4.372 0.774 8.988 -0.0634 0.5451 0.6097 + 4861TIP3 H233453 4.238 0.820 9.043 0.0303 -0.4303 1.6986 + 4862TIP3 OH233454 3.997 4.226 9.521 0.6397 -0.0686 -0.3615 + 4862TIP3 H133455 3.966 4.152 9.471 0.1567 1.2416 -2.0793 + 4862TIP3 H233456 3.938 4.231 9.596 0.7599 -1.4522 -0.1420 + 4863TIP3 OH233457 0.458 3.979 1.571 -0.1277 -0.0514 -0.4661 + 4863TIP3 H133458 0.468 3.911 1.637 0.3887 0.2327 -0.2470 + 4863TIP3 H233459 0.522 3.957 1.504 2.1772 1.8272 0.9842 + 4864TIP3 OH233460 4.794 3.031 0.423 -0.4374 0.0490 -0.4576 + 4864TIP3 H133461 4.863 2.986 0.374 -0.5885 -1.1449 0.4126 + 4864TIP3 H233462 4.831 3.118 0.442 -0.2620 0.4509 -2.4055 + 4865TIP3 OH233463 6.205 6.048 8.682 0.0923 0.0421 0.2418 + 4865TIP3 H133464 6.138 5.990 8.717 1.1970 -0.2440 2.0297 + 4865TIP3 H233465 6.174 6.071 8.595 -1.8591 -0.8019 0.6576 + 4866TIP3 OH233466 4.245 0.042 0.526 0.1975 0.2296 0.1894 + 4866TIP3 H133467 4.199 0.008 0.449 0.3806 1.5539 -0.5363 + 4866TIP3 H233468 4.335 0.014 0.514 0.3078 0.7845 -0.2969 + 4867TIP3 OH233469 1.020 2.512 9.832 -0.0232 0.2718 0.0827 + 4867TIP3 H133470 0.942 2.525 9.885 -0.6335 -0.4239 -0.6166 + 4867TIP3 H233471 1.015 2.421 9.804 1.3850 0.0376 0.5470 + 4868TIP3 OH233472 1.456 5.357 7.374 -0.4139 0.4025 -0.1626 + 4868TIP3 H133473 1.430 5.448 7.390 1.0950 0.7285 0.6519 + 4868TIP3 H233474 1.548 5.362 7.350 -0.2477 -0.9237 0.1055 + 4869TIP3 OH233475 3.259 2.974 0.825 -0.0505 -0.0927 -0.0608 + 4869TIP3 H133476 3.241 2.916 0.899 -2.3980 -0.0439 -0.5074 + 4869TIP3 H233477 3.287 2.916 0.755 -1.2527 -0.5813 -0.1545 + 4870TIP3 OH233478 5.667 4.169 2.032 0.3606 -0.5534 -0.2864 + 4870TIP3 H133479 5.599 4.176 2.099 0.8151 -1.2406 0.2576 + 4870TIP3 H233480 5.618 4.166 1.949 -0.2728 -0.8918 0.0872 + 4871TIP3 OH233481 1.429 2.957 9.538 0.1017 -0.3619 -0.3479 + 4871TIP3 H133482 1.465 3.046 9.536 0.4671 -0.4991 0.1100 + 4871TIP3 H233483 1.504 2.900 9.552 -0.3176 -0.6259 1.0085 + 4872TIP3 OH233484 4.794 0.662 9.209 0.3183 0.0160 0.1422 + 4872TIP3 H133485 4.879 0.662 9.253 1.1947 -0.2813 -1.4965 + 4872TIP3 H233486 4.798 0.736 9.149 0.1942 -1.1165 -1.3258 + 4873TIP3 OH233487 6.056 3.761 0.857 -0.2901 0.2579 0.1449 + 4873TIP3 H133488 6.114 3.805 0.920 0.4869 -0.6932 0.1236 + 4873TIP3 H233489 5.996 3.829 0.828 0.7939 1.2780 0.2045 + 4874TIP3 OH233490 3.451 4.083 9.926 0.0198 0.2843 -0.1307 + 4874TIP3 H133491 3.395 4.067 9.850 0.6940 0.4192 -0.6618 + 4874TIP3 H233492 3.462 3.997 9.967 -0.3471 0.2126 -0.1826 + 4875TIP3 OH233493 2.597 2.417 0.519 -0.3151 -0.7250 0.6366 + 4875TIP3 H133494 2.575 2.425 0.612 -1.3816 0.1730 0.3365 + 4875TIP3 H233495 2.519 2.378 0.480 0.3663 -1.6911 0.1995 + 4876TIP3 OH233496 0.705 5.156 8.384 -0.2735 0.1747 -0.5044 + 4876TIP3 H133497 0.628 5.186 8.432 -0.6224 0.1635 -1.0367 + 4876TIP3 H233498 0.763 5.120 8.450 -0.3367 1.0068 0.0121 + 4877TIP3 OH233499 5.610 2.399 7.871 -0.0690 -0.3240 0.0153 + 4877TIP3 H133500 5.622 2.492 7.888 0.6481 -0.3681 -0.2089 + 4877TIP3 H233501 5.515 2.385 7.878 -0.0104 0.0332 2.0007 + 4878TIP3 OH233502 0.270 4.801 1.748 0.4705 -0.5637 -0.0890 + 4878TIP3 H133503 0.205 4.730 1.746 0.1235 -0.3749 2.2535 + 4878TIP3 H233504 0.354 4.756 1.747 0.3624 -0.8409 -2.0715 + 4879TIP3 OH233505 4.151 4.432 7.908 -0.0439 0.5116 -0.0154 + 4879TIP3 H133506 4.186 4.386 7.833 -0.6418 1.0681 -0.6509 + 4879TIP3 H233507 4.057 4.416 7.905 0.1176 -1.0798 1.7494 + 4880TIP3 OH233508 2.710 5.211 2.252 -0.4517 0.7170 -0.4185 + 4880TIP3 H133509 2.647 5.256 2.196 -0.7571 0.5181 -0.2367 + 4880TIP3 H233510 2.793 5.217 2.205 -0.4619 1.5871 -0.3306 + 4881TIP3 OH233511 0.579 5.471 1.004 -0.3961 -0.1112 -0.4942 + 4881TIP3 H133512 0.511 5.536 1.025 1.2506 1.7535 -0.6803 + 4881TIP3 H233513 0.610 5.497 0.917 -0.4679 -1.8726 -1.0801 + 4882TIP3 OH233514 4.322 1.228 0.920 0.5975 0.1557 0.2076 + 4882TIP3 H133515 4.242 1.216 0.972 1.0280 0.6657 1.0059 + 4882TIP3 H233516 4.291 1.261 0.836 0.0794 2.1886 1.1344 + 4883TIP3 OH233517 3.502 0.178 6.713 -0.1811 0.0160 -0.3475 + 4883TIP3 H133518 3.595 0.188 6.733 -0.2450 -1.4477 0.8227 + 4883TIP3 H233519 3.494 0.088 6.680 -1.1738 0.1408 -0.4708 + 4884TIP3 OH233520 1.315 1.668 0.983 -0.5678 0.3328 0.0440 + 4884TIP3 H133521 1.280 1.614 1.054 0.5503 0.4866 0.7246 + 4884TIP3 H233522 1.402 1.694 1.012 -0.4428 1.1606 -0.9901 + 4885TIP3 OH233523 5.395 4.988 6.958 -0.2698 0.1707 -0.0936 + 4885TIP3 H133524 5.461 5.055 6.939 -0.9274 1.2596 1.2369 + 4885TIP3 H233525 5.384 4.941 6.876 1.1670 0.8542 -0.7150 + 4886TIP3 OH233526 5.295 6.142 9.758 -0.5539 -0.0124 -0.1671 + 4886TIP3 H133527 5.275 6.084 9.685 -0.3794 -0.4222 0.1061 + 4886TIP3 H233528 5.294 6.085 9.835 1.0729 0.0447 -0.0651 + 4887TIP3 OH233529 2.703 0.443 1.770 0.0267 -0.6163 0.2835 + 4887TIP3 H133530 2.682 0.535 1.788 1.4166 -0.3594 0.6919 + 4887TIP3 H233531 2.695 0.400 1.855 -1.7015 -1.1331 -0.0939 + 4888TIP3 OH233532 5.619 4.291 9.971 -0.8437 0.0699 0.4620 + 4888TIP3 H133533 5.535 4.260 10.005 -1.6061 -0.2175 -1.5313 + 4888TIP3 H233534 5.605 4.298 9.877 1.3654 0.1087 0.0961 + 4889TIP3 OH233535 4.699 4.056 0.728 -0.2568 0.0213 -0.6953 + 4889TIP3 H133536 4.771 4.115 0.706 -0.1718 0.2028 0.0224 + 4889TIP3 H233537 4.626 4.086 0.674 -0.2464 0.8601 -0.2651 + 4890TIP3 OH233538 4.154 1.818 3.211 0.4275 0.2220 -0.0219 + 4890TIP3 H133539 4.232 1.873 3.218 1.4411 -0.8572 -2.1578 + 4890TIP3 H233540 4.138 1.811 3.117 -2.8815 1.2286 0.3322 + 4891TIP3 OH233541 2.448 2.555 1.565 -0.3885 0.8348 -0.3235 + 4891TIP3 H133542 2.528 2.513 1.597 0.7778 2.0173 -1.5567 + 4891TIP3 H233543 2.402 2.583 1.644 0.9719 1.1087 0.4083 + 4892TIP3 OH233544 3.195 5.161 0.051 0.2516 0.0447 -0.2825 + 4892TIP3 H133545 3.153 5.099 0.110 0.3369 1.6195 1.5308 + 4892TIP3 H233546 3.122 5.201 0.004 0.1361 -0.7927 -0.8393 + 4893TIP3 OH233547 0.362 2.264 1.338 0.3571 -0.2424 0.5353 + 4893TIP3 H133548 0.437 2.222 1.297 0.1634 -0.3094 0.2389 + 4893TIP3 H233549 0.399 2.328 1.398 0.6660 -1.2377 1.4364 + 4894TIP3 OH233550 2.858 4.530 9.855 0.0001 -0.8211 0.0234 + 4894TIP3 H133551 2.953 4.537 9.853 0.0769 -1.1130 1.3861 + 4894TIP3 H233552 2.828 4.611 9.897 -0.4279 -0.3710 -1.1005 + 4895TIP3 OH233553 2.661 4.365 9.694 -0.2275 -0.0257 -0.0485 + 4895TIP3 H133554 2.687 4.443 9.644 -2.9190 0.9160 -0.1474 + 4895TIP3 H233555 2.739 4.341 9.743 1.5214 1.0206 -2.1707 + 4896TIP3 OH233556 4.730 1.220 0.527 -0.1643 -0.2619 0.0345 + 4896TIP3 H133557 4.670 1.156 0.567 -0.1151 -2.3060 -2.8691 + 4896TIP3 H233558 4.672 1.284 0.487 -0.2870 -0.1836 0.3289 + 4897TIP3 OH233559 6.028 0.175 8.720 -0.7913 -0.5950 -0.4843 + 4897TIP3 H133560 5.936 0.159 8.739 -0.8511 0.3819 0.0694 + 4897TIP3 H233561 6.031 0.192 8.626 -1.2449 -0.1545 -0.4225 + 4898TIP3 OH233562 0.902 4.164 7.406 -0.1960 -0.0099 -0.8731 + 4898TIP3 H133563 0.985 4.161 7.454 0.1019 1.6034 -1.2375 + 4898TIP3 H233564 0.918 4.111 7.328 -0.2231 -1.4524 0.0505 + 4899TIP3 OH233565 0.072 3.493 2.051 0.6359 0.1771 0.2047 + 4899TIP3 H133566 -0.014 3.526 2.074 0.6640 -0.6073 1.5389 + 4899TIP3 H233567 0.055 3.413 2.000 0.5140 -1.1178 2.1670 + 4900TIP3 OH233568 6.325 2.219 0.747 0.6307 0.3551 0.4493 + 4900TIP3 H133569 6.320 2.235 0.653 1.3275 -1.0530 0.1502 + 4900TIP3 H233570 6.299 2.302 0.787 -1.0508 0.5539 -0.9605 + 4901TIP3 OH233571 4.927 0.675 1.228 -0.6801 -0.0762 -0.5600 + 4901TIP3 H133572 4.863 0.608 1.250 0.6047 -0.0467 4.4946 + 4901TIP3 H233573 4.881 0.757 1.239 -0.0681 -0.0652 2.6763 + 4902TIP3 OH233574 0.416 5.715 9.859 -0.1206 0.8540 0.0837 + 4902TIP3 H133575 0.339 5.699 9.805 1.2934 -0.6376 -1.6065 + 4902TIP3 H233576 0.400 5.800 9.899 -3.2678 -0.0262 0.9585 + 4903TIP3 OH233577 3.262 1.522 7.158 -0.0039 0.5857 0.0196 + 4903TIP3 H133578 3.292 1.610 7.182 -0.2093 0.0802 2.4736 + 4903TIP3 H233579 3.335 1.465 7.182 0.3413 0.0827 -2.0513 + 4904TIP3 OH233580 2.386 5.327 7.175 0.2078 0.6683 0.2388 + 4904TIP3 H133581 2.373 5.359 7.085 -0.1410 1.6560 0.6268 + 4904TIP3 H233582 2.422 5.239 7.164 -2.1256 -0.2418 -0.9196 + 4905TIP3 OH233583 5.435 6.386 1.890 0.2783 -0.3811 -0.4374 + 4905TIP3 H133584 5.487 6.453 1.847 0.4633 0.3402 0.8574 + 4905TIP3 H233585 5.346 6.421 1.890 0.5852 0.5353 1.4126 + 4906TIP3 OH233586 3.663 5.749 2.777 0.4643 -0.9265 0.0328 + 4906TIP3 H133587 3.741 5.784 2.819 1.6468 -0.5599 -2.3125 + 4906TIP3 H233588 3.595 5.814 2.797 1.5552 0.4498 -0.5325 + 4907TIP3 OH233589 0.067 4.349 7.743 0.0894 0.3923 -0.4810 + 4907TIP3 H133590 0.018 4.328 7.664 -0.0368 0.4889 -0.4297 + 4907TIP3 H233591 0.043 4.439 7.763 -1.8405 -0.3884 1.0754 + 4908TIP3 OH233592 0.175 2.075 8.598 -0.0495 0.0406 -0.0880 + 4908TIP3 H133593 0.253 2.117 8.634 1.4329 -1.2842 -1.6593 + 4908TIP3 H233594 0.187 1.982 8.615 -0.1482 -0.4384 -2.3377 + 4909TIP3 OH233595 6.502 1.486 9.136 0.2194 0.4103 0.5219 + 4909TIP3 H133596 6.506 1.395 9.106 -2.2269 -0.5145 2.6941 + 4909TIP3 H233597 6.430 1.524 9.087 0.6614 0.9407 0.2739 + 4910TIP3 OH233598 1.387 2.245 2.460 -0.3049 -0.1258 -0.6501 + 4910TIP3 H133599 1.352 2.334 2.464 0.7750 0.3549 -1.4496 + 4910TIP3 H233600 1.463 2.246 2.519 1.0619 0.1462 -2.3457 + 4911TIP3 OH233601 5.403 4.771 8.542 0.3054 0.0442 0.3489 + 4911TIP3 H133602 5.316 4.735 8.525 0.0498 -0.1503 1.8574 + 4911TIP3 H233603 5.393 4.819 8.625 1.4672 0.6240 0.1725 + 4912TIP3 OH233604 0.020 4.754 1.406 -0.4462 0.1849 -0.1433 + 4912TIP3 H133605 0.066 4.804 1.474 0.6567 -4.1392 2.7055 + 4912TIP3 H233606 -0.071 4.783 1.412 -0.0494 1.1369 2.0592 + 4913TIP3 OH233607 5.303 1.114 8.641 -0.0068 -0.2909 0.4025 + 4913TIP3 H133608 5.237 1.063 8.688 -0.3861 -0.3704 -0.2083 + 4913TIP3 H233609 5.271 1.204 8.645 0.5728 -0.1189 1.3269 + 4914TIP3 OH233610 1.562 2.819 7.778 -0.2003 0.1270 -0.2200 + 4914TIP3 H133611 1.608 2.855 7.702 0.4942 -0.6899 -0.1964 + 4914TIP3 H233612 1.567 2.888 7.844 0.0519 0.4622 -0.5869 + 4915TIP3 OH233613 0.167 3.887 7.910 -0.2993 0.5007 0.2405 + 4915TIP3 H133614 0.219 3.966 7.923 2.4061 -1.1796 0.2949 + 4915TIP3 H233615 0.211 3.840 7.840 -1.9261 -0.9136 0.1052 + 4916TIP3 OH233616 0.556 2.469 0.606 0.4760 0.0538 -0.1452 + 4916TIP3 H133617 0.585 2.431 0.523 -0.2680 -0.1851 -0.2969 + 4916TIP3 H233618 0.466 2.497 0.591 1.1185 2.3295 -0.1781 + 4917TIP3 OH233619 4.788 6.580 8.030 0.3685 -0.2132 -0.2784 + 4917TIP3 H133620 4.861 6.575 7.968 -0.0164 0.0547 -0.7657 + 4917TIP3 H233621 4.715 6.540 7.983 0.0936 -0.0929 0.0431 + 4918TIP3 OH233622 1.837 1.675 9.857 -0.0509 0.3003 0.4439 + 4918TIP3 H133623 1.880 1.626 9.788 -0.3817 0.5974 0.0208 + 4918TIP3 H233624 1.895 1.667 9.933 0.2915 -0.0580 0.1454 + 4919TIP3 OH233625 0.276 6.305 1.500 -0.2107 0.2947 -0.5193 + 4919TIP3 H133626 0.309 6.270 1.582 1.9540 0.0020 -1.4345 + 4919TIP3 H233627 0.230 6.232 1.459 0.5389 -0.2034 -0.4944 + 4920TIP3 OH233628 6.023 2.575 1.386 -0.6729 -0.2216 0.2142 + 4920TIP3 H133629 6.027 2.671 1.386 -2.7091 -0.0646 1.8057 + 4920TIP3 H233630 6.023 2.551 1.294 -0.0889 1.3002 -0.2191 + 4921TIP3 OH233631 4.525 4.343 7.917 0.4134 0.6954 -0.2799 + 4921TIP3 H133632 4.471 4.345 7.996 2.9406 -0.9493 1.6591 + 4921TIP3 H233633 4.543 4.435 7.897 -0.4453 1.1576 0.9618 + 4922TIP3 OH233634 6.224 3.846 1.121 0.0135 0.4562 0.1747 + 4922TIP3 H133635 6.210 3.817 1.210 -0.9183 -1.5150 -0.5739 + 4922TIP3 H233636 6.317 3.827 1.104 -0.2263 -0.7484 0.1782 + 4923TIP3 OH233637 1.669 3.426 0.520 -0.0136 0.4898 -0.0096 + 4923TIP3 H133638 1.592 3.391 0.476 0.7812 2.9027 -3.7368 + 4923TIP3 H233639 1.635 3.498 0.573 -0.4005 1.9584 -2.1306 + 4924TIP3 OH233640 1.987 6.231 8.966 0.2506 0.4624 0.1705 + 4924TIP3 H133641 1.897 6.254 8.991 -1.1480 -0.2701 -3.5797 + 4924TIP3 H233642 1.981 6.208 8.874 4.5438 1.3509 -0.5216 + 4925TIP3 OH233643 4.010 3.106 0.621 0.0905 0.5060 -0.0556 + 4925TIP3 H133644 4.050 3.187 0.591 1.9245 -0.3992 -0.1940 + 4925TIP3 H233645 4.002 3.052 0.542 1.2960 -0.4004 0.4053 + 4926TIP3 OH233646 4.466 5.339 8.063 -0.0302 0.7898 -0.0935 + 4926TIP3 H133647 4.410 5.415 8.047 0.4253 1.1446 -0.0324 + 4926TIP3 H233648 4.408 5.263 8.052 -0.9141 1.1820 1.5756 + 4927TIP3 OH233649 1.239 0.144 9.985 -0.1005 0.1399 0.4765 + 4927TIP3 H133650 1.143 0.136 9.978 -0.0977 0.0995 0.4834 + 4927TIP3 H233651 1.254 0.181 10.072 -0.1193 0.3241 0.4015 + 4928TIP3 OH233652 1.129 5.449 9.937 -0.0575 -0.2499 0.2436 + 4928TIP3 H133653 1.134 5.516 9.869 1.0606 -0.9212 -0.3626 + 4928TIP3 H233654 1.155 5.368 9.893 0.4066 -0.7553 1.4052 + 4929TIP3 OH233655 0.025 1.866 7.685 -0.0260 -0.1298 -0.3817 + 4929TIP3 H133656 -0.040 1.861 7.754 -1.0143 -1.3878 -1.3349 + 4929TIP3 H233657 -0.025 1.886 7.606 1.0143 0.8869 -0.8110 + 4930TIP3 OH233658 0.427 4.839 8.825 0.3002 -0.5954 -0.1673 + 4930TIP3 H133659 0.474 4.882 8.753 0.3617 -1.4419 -0.6464 + 4930TIP3 H233660 0.477 4.862 8.903 -0.5036 1.4283 -0.1753 + 4931TIP3 OH233661 3.896 6.032 2.302 0.5408 0.5791 0.3141 + 4931TIP3 H133662 3.944 6.092 2.245 -1.0737 1.3207 -0.3453 + 4931TIP3 H233663 3.962 5.973 2.337 1.8139 1.1471 -1.0412 + 4932TIP3 OH233664 5.286 3.795 8.857 -0.2352 0.3543 -0.0257 + 4932TIP3 H133665 5.288 3.701 8.840 3.3044 0.3814 -0.5325 + 4932TIP3 H233666 5.232 3.831 8.787 -1.0953 -1.2165 -0.2182 + 4933TIP3 OH233667 6.133 1.411 7.497 0.1233 0.1359 0.6026 + 4933TIP3 H133668 6.214 1.458 7.478 0.0432 -0.2714 -0.9155 + 4933TIP3 H233669 6.064 1.470 7.468 -0.1178 0.3391 1.5732 + 4934TIP3 OH233670 2.043 5.547 1.891 0.0421 0.3323 -0.1512 + 4934TIP3 H133671 1.965 5.533 1.837 -1.1070 0.4739 1.3917 + 4934TIP3 H233672 2.039 5.639 1.916 1.0855 0.5092 -0.5791 + 4935TIP3 OH233673 1.914 5.306 7.436 -0.2396 -0.4205 -0.2462 + 4935TIP3 H133674 1.835 5.319 7.382 0.7924 -1.2407 -2.0138 + 4935TIP3 H233675 1.987 5.313 7.374 1.1456 0.8993 1.4502 + 4936TIP3 OH233676 0.980 2.729 2.199 -0.1290 -0.0420 -0.0745 + 4936TIP3 H133677 0.979 2.648 2.251 -2.7021 -0.4532 -0.6434 + 4936TIP3 H233678 0.936 2.706 2.118 -0.7587 1.8904 -0.3214 + 4937TIP3 OH233679 1.982 4.397 8.003 0.4545 -0.0141 -0.1075 + 4937TIP3 H133680 2.036 4.476 8.014 -0.4166 0.5174 0.4129 + 4937TIP3 H233681 2.002 4.344 8.080 0.0432 0.3040 0.2235 + 4938TIP3 OH233682 5.613 6.175 8.914 0.1022 -0.4846 -0.1320 + 4938TIP3 H133683 5.703 6.207 8.926 -0.6837 1.3539 1.4191 + 4938TIP3 H233684 5.587 6.144 9.001 -0.9603 -0.4338 -0.4164 + 4939TIP3 OH233685 4.360 1.852 7.882 0.3894 -0.0054 -0.0641 + 4939TIP3 H133686 4.397 1.833 7.796 -0.4386 -1.9145 -0.0458 + 4939TIP3 H233687 4.403 1.790 7.941 0.8933 1.2346 0.9112 + 4940TIP3 OH233688 1.701 5.817 8.485 -0.0446 -0.0086 -0.1802 + 4940TIP3 H133689 1.724 5.728 8.458 2.0238 0.5919 -0.5782 + 4940TIP3 H233690 1.748 5.873 8.424 -2.5012 1.4363 -0.9214 + 4941TIP3 OH233691 6.545 6.615 2.270 -0.5170 -0.0775 0.2832 + 4941TIP3 H133692 6.545 6.666 2.351 2.1690 0.6069 -0.0429 + 4941TIP3 H233693 6.580 6.530 2.295 -2.4478 -0.8881 0.3328 + 4942TIP3 OH233694 6.094 1.330 8.280 0.0396 -0.3784 0.6795 + 4942TIP3 H133695 6.044 1.352 8.202 0.1034 -0.7888 0.5198 + 4942TIP3 H233696 6.061 1.390 8.347 0.3072 0.2871 0.2261 + 4943TIP3 OH233697 2.449 3.693 0.899 -0.3803 -0.1636 0.6822 + 4943TIP3 H133698 2.521 3.642 0.863 -1.4871 0.1360 -2.3015 + 4943TIP3 H233699 2.489 3.775 0.927 0.5715 -0.3419 -0.1061 + 4944TIP3 OH233700 0.579 0.658 7.535 -0.2158 -0.7679 -0.0079 + 4944TIP3 H133701 0.523 0.606 7.477 0.7294 -0.9384 -0.7990 + 4944TIP3 H233702 0.600 0.736 7.484 0.5592 -0.8847 0.1252 + 4945TIP3 OH233703 4.205 5.848 1.865 -0.2003 0.2644 -0.0339 + 4945TIP3 H133704 4.125 5.882 1.825 0.1446 1.4734 0.2372 + 4945TIP3 H233705 4.275 5.885 1.812 0.2510 1.6345 1.4247 + 4946TIP3 OH233706 1.438 1.936 1.066 -0.1500 -0.2518 0.2977 + 4946TIP3 H133707 1.512 1.875 1.067 0.4034 0.3499 -1.3869 + 4946TIP3 H233708 1.471 2.014 1.110 0.3437 0.1174 -0.6922 + 4947TIP3 OH233709 4.975 0.424 0.982 -0.2216 0.1485 0.4126 + 4947TIP3 H133710 4.924 0.350 0.950 0.4486 -0.6327 1.0740 + 4947TIP3 H233711 5.057 0.420 0.932 0.2041 -0.1590 1.1089 + 4948TIP3 OH233712 1.070 4.021 8.087 0.6660 -0.5965 0.1346 + 4948TIP3 H133713 0.984 4.047 8.120 -0.0247 -2.2505 -0.2450 + 4948TIP3 H233714 1.101 4.097 8.038 -0.4673 0.1062 0.4624 + 4949TIP3 OH233715 2.560 2.744 7.510 0.2322 -0.7994 0.1177 + 4949TIP3 H133716 2.535 2.824 7.557 -0.8209 -1.4287 0.6448 + 4949TIP3 H233717 2.483 2.720 7.459 1.2897 -0.2253 -1.8874 + 4950TIP3 OH233718 1.159 0.036 1.083 0.2387 0.4349 -0.1503 + 4950TIP3 H133719 1.083 0.083 1.116 -0.1740 -0.9830 0.9951 + 4950TIP3 H233720 1.123 -0.037 1.033 0.7819 -0.8185 1.2103 + 4951TIP3 OH233721 2.007 3.755 0.231 -0.2097 0.3005 -0.1459 + 4951TIP3 H133722 2.011 3.837 0.281 1.0041 0.0008 0.2998 + 4951TIP3 H233723 1.995 3.783 0.140 -0.4952 0.9400 0.0840 + 4952TIP3 OH233724 0.449 1.402 2.252 -0.9444 -0.3463 0.5274 + 4952TIP3 H133725 0.426 1.390 2.344 1.5224 -0.8074 1.1515 + 4952TIP3 H233726 0.446 1.497 2.239 -0.5924 -0.2228 1.2995 + 4953TIP3 OH233727 5.038 1.398 1.342 -0.5249 -0.5149 -0.1330 + 4953TIP3 H133728 5.098 1.403 1.268 -1.0813 -0.9617 -0.6280 + 4953TIP3 H233729 4.963 1.451 1.316 -0.3310 0.0767 0.5001 + 4954TIP3 OH233730 0.304 6.248 1.767 -0.2771 -0.5276 0.2609 + 4954TIP3 H133731 0.226 6.273 1.817 -0.9280 -0.0339 -0.9402 + 4954TIP3 H233732 0.332 6.165 1.806 -1.8186 -1.0705 0.3061 + 4955TIP3 OH233733 0.058 0.152 1.142 -0.0405 -0.1992 -0.2269 + 4955TIP3 H133734 0.032 0.122 1.054 -0.3639 0.6642 -0.4406 + 4955TIP3 H233735 0.030 0.082 1.200 -1.1320 -0.1522 -0.6707 + 4956TIP3 OH233736 2.118 2.395 1.005 -0.0811 0.0240 -0.2058 + 4956TIP3 H133737 2.027 2.378 0.980 -0.4548 0.1856 0.9710 + 4956TIP3 H233738 2.120 2.489 1.026 -0.2484 -0.4136 2.0233 + 4957TIP3 OH233739 4.255 2.287 8.015 0.0225 0.1742 0.2504 + 4957TIP3 H133740 4.171 2.301 8.060 0.1768 -1.3291 1.0902 + 4957TIP3 H233741 4.321 2.303 8.082 0.5246 2.5822 -0.7281 + 4958TIP3 OH233742 2.666 3.234 1.143 -0.0998 0.3345 -0.3750 + 4958TIP3 H133743 2.734 3.202 1.202 -0.3983 -0.1593 -0.2979 + 4958TIP3 H233744 2.678 3.329 1.142 0.0612 0.3198 0.2853 + 4959TIP3 OH233745 2.254 0.259 2.309 0.0788 0.8160 -0.1887 + 4959TIP3 H133746 2.275 0.168 2.327 -0.3703 1.0997 2.0885 + 4959TIP3 H233747 2.168 0.273 2.350 -0.8886 1.7310 -2.3648 + 4960TIP3 OH233748 4.901 4.028 1.442 -0.7757 0.4147 0.1865 + 4960TIP3 H133749 4.925 4.026 1.350 -2.6516 0.7595 -0.3560 + 4960TIP3 H233750 4.922 4.117 1.471 2.3068 -0.4183 0.8945 + 4961TIP3 OH233751 4.601 5.579 3.061 0.1449 0.5370 0.2056 + 4961TIP3 H133752 4.533 5.542 3.004 -1.5719 -0.7939 2.9230 + 4961TIP3 H233753 4.590 5.674 3.054 -0.7284 0.3747 -0.8421 + 4962TIP3 OH233754 3.210 1.701 3.314 -0.1417 -0.0401 -0.2050 + 4962TIP3 H133755 3.137 1.758 3.337 -0.0796 -0.4195 0.9702 + 4962TIP3 H233756 3.177 1.613 3.331 0.8758 -0.1736 1.2236 + 4963TIP3 OH233757 2.383 3.878 0.315 -0.0541 -0.3381 -0.2720 + 4963TIP3 H133758 2.422 3.803 0.360 1.6463 1.4416 1.3807 + 4963TIP3 H233759 2.453 3.914 0.262 -0.5971 0.5873 -0.3850 + 4964TIP3 OH233760 3.226 0.121 1.850 0.3633 0.4661 -0.1197 + 4964TIP3 H133761 3.211 0.211 1.820 -0.3804 -0.2549 -2.0568 + 4964TIP3 H233762 3.159 0.069 1.805 0.9657 -1.1075 0.7267 + 4965TIP3 OH233763 1.825 0.135 8.837 0.2383 -0.0989 -0.0166 + 4965TIP3 H133764 1.833 0.230 8.842 0.7606 -0.2216 1.9971 + 4965TIP3 H233765 1.910 0.105 8.805 0.4074 0.0524 0.2885 + 4966TIP3 OH233766 4.920 0.233 2.279 0.3625 0.2776 -0.1954 + 4966TIP3 H133767 4.977 0.162 2.308 -0.0850 -0.6501 -1.5031 + 4966TIP3 H233768 4.832 0.206 2.307 0.1328 0.0950 -1.0714 + 4967TIP3 OH233769 3.287 6.050 6.603 -0.9048 -0.1191 0.9059 + 4967TIP3 H133770 3.287 5.957 6.628 -1.2345 -0.2554 0.4012 + 4967TIP3 H233771 3.378 6.069 6.583 -0.6903 -0.1078 1.8296 + 4968TIP3 OH233772 5.414 0.726 0.112 -0.1099 -0.3343 -0.2766 + 4968TIP3 H133773 5.437 0.719 0.205 -0.6158 -1.5829 -0.2332 + 4968TIP3 H233774 5.478 0.671 0.067 0.1658 0.3079 -0.6808 + 4969TIP3 OH233775 0.629 6.307 8.579 0.3596 -0.0564 0.0097 + 4969TIP3 H133776 0.631 6.212 8.571 -0.6839 -0.4423 3.0485 + 4969TIP3 H233777 0.720 6.334 8.570 1.1865 -1.7679 2.2862 + 4970TIP3 OH233778 5.403 4.493 1.446 -0.5837 -0.6292 0.3601 + 4970TIP3 H133779 5.487 4.463 1.482 -0.5175 0.5838 1.2854 + 4970TIP3 H233780 5.415 4.586 1.429 -1.5979 -0.5308 0.0828 + 4971TIP3 OH233781 0.266 4.439 2.682 -0.1580 0.1873 0.3183 + 4971TIP3 H133782 0.271 4.415 2.589 1.4323 -1.3329 0.7655 + 4971TIP3 H233783 0.186 4.492 2.688 -1.0003 -0.7495 -1.6803 + 4972TIP3 OH233784 4.566 4.688 9.729 0.0979 0.1300 0.4127 + 4972TIP3 H133785 4.521 4.733 9.800 -0.1905 -0.2838 0.4946 + 4972TIP3 H233786 4.551 4.744 9.652 -0.5732 -0.0138 0.4349 + 4973TIP3 OH233787 4.903 0.008 2.998 0.1986 -0.0034 -0.7575 + 4973TIP3 H133788 4.813 -0.021 2.981 -0.4199 1.4870 -0.1327 + 4973TIP3 H233789 4.953 -0.028 2.925 -0.5275 -2.4767 -0.1414 + 4974TIP3 OH233790 5.319 2.271 1.484 0.1206 -0.3414 -0.3027 + 4974TIP3 H133791 5.392 2.210 1.494 0.0795 -0.3095 0.2032 + 4974TIP3 H233792 5.362 2.355 1.462 0.2539 -0.2704 0.2146 + 4975TIP3 OH233793 0.037 6.103 2.451 0.5774 0.3564 0.3933 + 4975TIP3 H133794 -0.055 6.103 2.477 0.9040 1.3519 1.6429 + 4975TIP3 H233795 0.078 6.035 2.505 0.4685 -0.5662 -0.6534 + 4976TIP3 OH233796 1.066 3.451 2.957 -0.0078 -0.1186 -0.3075 + 4976TIP3 H133797 0.980 3.488 2.941 -0.0901 -0.3718 -0.4515 + 4976TIP3 H233798 1.112 3.519 3.007 -0.0445 0.3157 -0.8505 + 4977TIP3 OH233799 5.441 1.762 8.385 -0.3163 -0.0860 0.2080 + 4977TIP3 H133800 5.476 1.675 8.366 -2.4412 -0.8050 -0.7136 + 4977TIP3 H233801 5.371 1.747 8.448 -3.0934 0.3745 -2.5484 + 4978TIP3 OH233802 0.894 1.240 7.372 -0.4603 0.2331 0.1920 + 4978TIP3 H133803 0.875 1.240 7.466 1.2055 0.0647 0.5608 + 4978TIP3 H233804 0.894 1.333 7.348 0.4958 0.3830 0.6960 + 4979TIP3 OH233805 5.955 4.530 9.859 -0.0009 -0.4194 -0.1372 + 4979TIP3 H133806 6.015 4.550 9.787 0.8852 1.2555 1.0054 + 4979TIP3 H233807 5.876 4.579 9.839 -0.2318 -0.9707 -0.5969 + 4980TIP3 OH233808 5.377 4.353 2.776 0.2361 0.1664 0.5019 + 4980TIP3 H133809 5.366 4.448 2.771 0.4016 0.1745 -3.9680 + 4980TIP3 H233810 5.298 4.318 2.736 2.0630 -1.2194 -2.2440 + 4981TIP3 OH233811 4.890 5.095 9.273 0.7864 -0.1735 0.5760 + 4981TIP3 H133812 4.912 5.017 9.323 -0.0012 -0.5901 0.2787 + 4981TIP3 H233813 4.974 5.139 9.260 0.8930 0.6180 3.3349 + 4982TIP3 OH233814 6.402 5.102 6.380 -0.8825 -0.0200 -0.3910 + 4982TIP3 H133815 6.393 5.033 6.447 0.2410 0.8284 0.6900 + 4982TIP3 H233816 6.479 5.076 6.330 0.0286 0.8231 0.5301 + 4983TIP3 OH233817 2.245 6.182 3.232 0.0776 0.0931 -0.2128 + 4983TIP3 H133818 2.238 6.095 3.191 0.0262 -0.1683 0.3504 + 4983TIP3 H233819 2.207 6.171 3.319 1.4651 0.2849 0.4500 + 4984TIP3 OH233820 2.210 5.396 9.376 0.0819 0.1520 -0.1337 + 4984TIP3 H133821 2.302 5.410 9.396 0.4758 -2.4387 0.2636 + 4984TIP3 H233822 2.201 5.420 9.284 0.6224 2.3857 0.3389 + 4985TIP3 OH233823 3.942 2.656 1.785 0.0789 -0.1622 -0.1787 + 4985TIP3 H133824 4.009 2.668 1.852 -0.7028 0.4574 0.5045 + 4985TIP3 H233825 3.888 2.584 1.817 -1.1711 1.0723 0.6156 + 4986TIP3 OH233826 4.903 3.914 1.061 -0.0041 0.7208 -0.0571 + 4986TIP3 H133827 4.937 3.988 1.111 1.2852 0.2692 -0.2332 + 4986TIP3 H233828 4.970 3.895 0.996 2.2295 -3.5788 2.9182 + 4987TIP3 OH233829 6.404 0.215 2.064 0.6063 -0.0532 0.5910 + 4987TIP3 H133830 6.394 0.310 2.059 -1.6170 -0.2577 0.2455 + 4987TIP3 H233831 6.322 0.184 2.101 0.9471 -1.9204 -0.1034 + 4988TIP3 OH233832 5.006 4.135 0.317 -0.2667 0.3088 -0.6668 + 4988TIP3 H133833 5.066 4.208 0.300 -0.2083 0.3937 -0.1257 + 4988TIP3 H233834 4.923 4.177 0.341 -0.4636 0.1914 -1.1312 + 4989TIP3 OH233835 5.342 2.987 1.409 -0.2066 0.6858 -0.0232 + 4989TIP3 H133836 5.379 2.987 1.321 -0.2822 2.4415 -0.0947 + 4989TIP3 H233837 5.257 2.944 1.399 1.1437 -2.1802 -0.1064 + 4990TIP3 OH233838 1.387 1.160 6.916 0.4619 0.2628 0.3299 + 4990TIP3 H133839 1.407 1.203 6.999 1.1094 -0.9573 0.8204 + 4990TIP3 H233840 1.371 1.233 6.856 1.3922 1.2034 1.1634 + 4991TIP3 OH233841 2.087 3.877 9.281 0.0440 -0.3786 0.3164 + 4991TIP3 H133842 2.055 3.946 9.223 1.3776 1.4966 1.6605 + 4991TIP3 H233843 2.008 3.832 9.310 -1.1498 1.9068 0.9215 + 4992TIP3 OH233844 5.081 0.421 8.371 -0.6929 -0.3597 -0.4998 + 4992TIP3 H133845 4.990 0.396 8.353 -0.3538 -1.2242 -1.0949 + 4992TIP3 H233846 5.126 0.406 8.288 0.1505 -0.6931 0.0108 + 4993TIP3 OH233847 0.223 1.973 3.209 -0.7485 -0.3360 -0.3737 + 4993TIP3 H133848 0.201 1.881 3.225 2.3251 -0.9682 0.9734 + 4993TIP3 H233849 0.153 2.021 3.253 -0.9861 -2.0955 1.3764 + 4994TIP3 OH233850 6.127 0.945 9.108 1.0079 0.1700 -0.4758 + 4994TIP3 H133851 6.219 0.955 9.133 1.0224 -1.5620 0.3342 + 4994TIP3 H233852 6.130 0.911 9.018 1.2748 -1.5740 0.1444 + 4995TIP3 OH233853 4.348 2.648 0.504 -0.0721 0.3872 -0.1429 + 4995TIP3 H133854 4.289 2.708 0.550 -1.2606 1.0314 -2.3690 + 4995TIP3 H233855 4.295 2.570 0.489 0.6870 -0.2786 0.6106 + 4996TIP3 OH233856 5.134 6.151 7.739 0.0096 -0.1520 0.3268 + 4996TIP3 H133857 5.193 6.226 7.730 1.2006 -1.1810 -0.8642 + 4996TIP3 H233858 5.087 6.147 7.656 -1.4677 0.4099 1.1157 + 4997TIP3 OH233859 4.036 4.541 9.944 -0.2965 0.2015 0.2092 + 4997TIP3 H133860 3.949 4.520 9.910 -0.1854 1.5449 -0.9702 + 4997TIP3 H233861 4.095 4.523 9.872 0.2263 0.8254 0.4742 + 4998TIP3 OH233862 6.648 2.569 7.729 -1.1902 -0.1454 -0.0496 + 4998TIP3 H133863 6.567 2.611 7.702 -0.7654 1.7390 1.4315 + 4998TIP3 H233864 6.714 2.639 7.725 0.2044 -1.4157 -0.3937 + 4999TIP3 OH233865 1.662 5.780 2.135 0.0077 -0.0522 0.3810 + 4999TIP3 H133866 1.659 5.862 2.086 -0.8337 0.0268 0.5426 + 4999TIP3 H233867 1.597 5.792 2.205 1.0982 -0.2117 1.4401 + 5000TIP3 OH233868 0.326 0.107 0.513 0.6991 0.4282 -0.1546 + 5000TIP3 H133869 0.396 0.061 0.467 1.5934 0.8138 0.7946 + 5000TIP3 H233870 0.357 0.196 0.523 1.7633 -0.1884 3.4668 + 5001TIP3 OH233871 1.250 5.068 8.022 -0.0431 -0.0983 0.5919 + 5001TIP3 H133872 1.293 5.025 8.096 -1.4144 -1.5577 0.6215 + 5001TIP3 H233873 1.294 5.032 7.945 -0.1425 -0.3800 0.6627 + 5002TIP3 OH233874 1.329 6.111 9.859 -0.4859 -0.8003 0.3644 + 5002TIP3 H133875 1.235 6.118 9.842 0.0590 0.5590 -2.9588 + 5002TIP3 H233876 1.370 6.156 9.785 2.7708 0.6664 2.7871 + 5003TIP3 OH233877 1.475 3.315 8.206 0.0563 -0.1676 0.8043 + 5003TIP3 H133878 1.464 3.393 8.261 0.7388 1.7163 -1.5519 + 5003TIP3 H233879 1.563 3.283 8.226 1.0412 1.6221 -0.4576 + 5004TIP3 OH233880 3.751 5.281 0.582 0.6646 -0.3285 1.1474 + 5004TIP3 H133881 3.696 5.267 0.659 -1.1014 1.2339 0.2519 + 5004TIP3 H233882 3.691 5.276 0.508 1.0187 4.2410 0.2730 + 5005TIP3 OH233883 0.028 5.912 8.912 -0.3490 0.2293 0.1425 + 5005TIP3 H133884 0.068 5.978 8.855 1.6092 0.2986 1.4998 + 5005TIP3 H233885 0.034 5.830 8.862 1.2609 0.3049 0.1444 + 5006TIP3 OH233886 0.437 1.047 0.914 0.9071 -0.4674 -0.6386 + 5006TIP3 H133887 0.433 1.068 0.820 0.9586 -2.3753 -1.0981 + 5006TIP3 H233888 0.527 1.020 0.929 0.6840 -0.9936 -0.2260 + 5007TIP3 OH233889 0.339 4.280 2.462 0.3969 0.1549 0.7211 + 5007TIP3 H133890 0.305 4.210 2.406 1.3131 0.4422 -0.2367 + 5007TIP3 H233891 0.413 4.240 2.508 0.3069 0.2183 0.9208 + 5008TIP3 OH233892 6.116 2.541 0.467 0.7716 -0.2316 -0.3679 + 5008TIP3 H133893 6.050 2.518 0.532 0.0581 0.6018 -0.7679 + 5008TIP3 H233894 6.067 2.589 0.400 1.8914 0.9396 -0.3730 + 5009TIP3 OH233895 3.528 3.620 1.988 -0.3867 0.0275 -0.7428 + 5009TIP3 H133896 3.561 3.581 2.068 -0.8543 0.0643 -0.5284 + 5009TIP3 H233897 3.538 3.552 1.922 -1.7527 -0.6933 -0.2439 + 5010TIP3 OH233898 2.118 4.085 9.888 0.1494 0.6011 -0.4760 + 5010TIP3 H133899 2.203 4.070 9.930 0.2002 2.0661 -0.0124 + 5010TIP3 H233900 2.111 4.180 9.881 -2.0737 0.5990 0.8415 + 5011TIP3 OH233901 2.642 5.874 8.554 -0.4722 0.0351 0.6474 + 5011TIP3 H133902 2.634 5.782 8.528 2.9943 -0.7152 1.6940 + 5011TIP3 H233903 2.636 5.873 8.649 0.8731 0.6822 0.7554 + 5012TIP3 OH233904 2.033 2.209 2.258 -0.0435 0.4779 -0.5372 + 5012TIP3 H133905 1.996 2.297 2.266 -0.9878 -0.0956 3.5334 + 5012TIP3 H233906 1.971 2.152 2.304 2.9788 -1.4667 1.5075 + 5013TIP3 OH233907 0.592 4.195 9.056 0.5762 -0.1381 0.4756 + 5013TIP3 H133908 0.541 4.276 9.042 -1.0248 -1.3177 -1.0324 + 5013TIP3 H233909 0.673 4.210 9.008 -0.9623 -0.4776 -2.4989 + 5014TIP3 OH233910 1.384 1.750 9.072 0.1045 -0.1290 0.1596 + 5014TIP3 H133911 1.319 1.780 9.009 -2.5180 -1.4856 2.0311 + 5014TIP3 H233912 1.385 1.818 9.140 -1.6465 -1.4413 1.5878 + 5015TIP3 OH233913 4.593 5.298 7.273 0.2353 0.2856 -0.6993 + 5015TIP3 H133914 4.585 5.243 7.195 4.2893 1.2439 -2.0905 + 5015TIP3 H233915 4.548 5.379 7.250 0.5643 0.1948 -1.7280 + 5016TIP3 OH233916 3.199 6.259 2.372 0.4485 -0.0706 0.3619 + 5016TIP3 H133917 3.221 6.265 2.279 -0.5107 0.6973 0.1660 + 5016TIP3 H233918 3.239 6.178 2.401 2.2262 0.5205 -0.3134 + 5017TIP3 OH233919 0.558 4.125 7.277 0.2787 -0.1500 0.2513 + 5017TIP3 H133920 0.469 4.092 7.266 0.0461 0.8233 -0.9639 + 5017TIP3 H233921 0.559 4.164 7.365 -0.4861 -0.1630 0.2695 + 5018TIP3 OH233922 4.856 4.279 0.649 -0.5119 -0.3782 0.2520 + 5018TIP3 H133923 4.802 4.295 0.571 0.0320 -1.7237 -0.4130 + 5018TIP3 H233924 4.883 4.367 0.677 -1.9323 0.2338 -0.1804 + 5019TIP3 OH233925 6.592 5.099 2.731 0.1424 -0.0841 -0.4153 + 5019TIP3 H133926 6.642 5.116 2.811 -1.7333 -1.1074 1.0783 + 5019TIP3 H233927 6.645 5.036 2.683 0.6659 -0.5544 0.7291 + 5020TIP3 OH233928 2.291 4.939 9.311 -0.1051 0.4047 -0.5217 + 5020TIP3 H133929 2.333 4.977 9.234 -0.6511 1.8337 -0.1393 + 5020TIP3 H233930 2.359 4.936 9.377 0.0419 0.3531 -0.6756 + 5021TIP3 OH233931 0.263 4.648 1.368 0.0416 0.5562 0.6355 + 5021TIP3 H133932 0.291 4.685 1.284 -0.6564 0.7263 0.4780 + 5021TIP3 H233933 0.169 4.663 1.371 0.0814 0.6658 1.5101 + 5022TIP3 OH233934 6.043 3.599 8.233 -0.8637 0.2468 -0.1291 + 5022TIP3 H133935 6.075 3.509 8.232 0.9017 0.8042 -2.4067 + 5022TIP3 H233936 5.979 3.602 8.161 -0.6130 0.9087 -0.3285 + 5023TIP3 OH233937 3.796 4.474 9.849 0.3665 0.5002 0.0041 + 5023TIP3 H133938 3.805 4.507 9.760 -0.2196 3.1099 0.8422 + 5023TIP3 H233939 3.706 4.441 9.854 0.1697 1.0107 -0.1696 + 5024TIP3 OH233940 4.630 4.877 0.897 0.0947 0.5564 0.2476 + 5024TIP3 H133941 4.627 4.793 0.851 -0.7145 0.6065 0.1817 + 5024TIP3 H233942 4.587 4.858 0.981 -0.1010 0.8997 0.2275 + 5025TIP3 OH233943 1.329 3.333 7.957 -0.4621 0.1089 0.0671 + 5025TIP3 H133944 1.387 3.334 8.033 -1.1439 5.2926 0.8286 + 5025TIP3 H233945 1.377 3.380 7.889 -2.3652 1.5288 -0.3860 + 5026TIP3 OH233946 6.258 3.070 8.320 -0.2759 0.1291 0.0623 + 5026TIP3 H133947 6.246 3.125 8.397 0.2229 0.5263 -0.1364 + 5026TIP3 H233948 6.259 2.981 8.354 0.4453 0.3249 0.5909 + 5027TIP3 OH233949 2.632 3.635 8.760 0.0260 -0.2478 0.2852 + 5027TIP3 H133950 2.639 3.668 8.671 -1.9389 -0.7732 -0.1106 + 5027TIP3 H233951 2.664 3.544 8.755 0.9852 0.0741 0.3802 + 5028TIP3 OH233952 3.518 1.849 1.625 0.4864 -0.2805 -0.1610 + 5028TIP3 H133953 3.558 1.785 1.567 1.1055 -0.0787 0.0381 + 5028TIP3 H233954 3.577 1.855 1.700 1.0493 1.3502 -0.6889 + 5029TIP3 OH233955 3.900 5.655 7.303 0.0880 0.2463 -0.2305 + 5029TIP3 H133956 3.902 5.715 7.378 1.9289 0.9135 -0.7491 + 5029TIP3 H233957 3.919 5.712 7.227 -1.2330 -0.4919 -1.1479 + 5030TIP3 OH233958 4.189 5.699 7.737 -0.3989 -0.4390 0.2877 + 5030TIP3 H133959 4.273 5.734 7.766 -0.9477 -0.5545 2.2040 + 5030TIP3 H233960 4.173 5.741 7.653 1.3162 -0.0118 0.1404 + 5031TIP3 OH233961 5.320 1.340 9.010 -0.2472 -0.0521 -0.0036 + 5031TIP3 H133962 5.381 1.393 8.958 -0.2745 0.3797 0.4033 + 5031TIP3 H233963 5.345 1.356 9.101 -0.6069 -0.3164 0.1454 + 5032TIP3 OH233964 5.117 2.834 1.236 0.1749 -0.1162 -0.0468 + 5032TIP3 H133965 5.183 2.772 1.204 -1.3590 -1.7198 -0.3253 + 5032TIP3 H233966 5.079 2.871 1.156 0.7467 0.8352 0.1115 + 5033TIP3 OH233967 2.418 6.498 0.379 0.6809 -0.4530 0.4542 + 5033TIP3 H133968 2.400 6.504 0.473 0.1742 3.1698 0.2679 + 5033TIP3 H233969 2.339 6.459 0.342 0.2474 -0.4783 1.3692 + 5034TIP3 OH233970 4.199 2.875 1.296 0.7651 0.1599 -0.1307 + 5034TIP3 H133971 4.158 2.846 1.215 -0.1626 -0.4716 0.5462 + 5034TIP3 H233972 4.236 2.795 1.334 -0.1954 0.1525 0.8384 + 5035TIP3 OH233973 3.131 6.248 1.411 0.3178 0.4592 0.0657 + 5035TIP3 H133974 3.136 6.296 1.493 0.3847 -0.7257 0.7833 + 5035TIP3 H233975 3.060 6.290 1.363 0.7254 1.6002 0.4224 + 5036TIP3 OH233976 5.560 2.781 2.991 -0.4463 -0.3306 0.0344 + 5036TIP3 H133977 5.644 2.825 3.002 -1.1208 1.0152 0.0394 + 5036TIP3 H233978 5.540 2.790 2.898 -0.2520 -1.2911 -0.1067 + 5037TIP3 OH233979 1.687 6.112 6.758 -0.1547 0.8377 -0.3069 + 5037TIP3 H133980 1.685 6.188 6.700 -0.2285 0.6061 -0.6111 + 5037TIP3 H233981 1.779 6.090 6.766 -0.1305 0.9725 -0.1963 + 5038TIP3 OH233982 3.244 5.615 0.451 0.0013 0.0566 -0.3144 + 5038TIP3 H133983 3.174 5.670 0.417 -0.8254 -1.0788 -0.5012 + 5038TIP3 H233984 3.264 5.651 0.538 0.5218 1.5488 -1.0286 + 5039TIP3 OH233985 2.825 4.268 6.861 0.8121 0.1879 0.4670 + 5039TIP3 H133986 2.780 4.190 6.893 0.3755 -0.7929 -2.3350 + 5039TIP3 H233987 2.917 4.242 6.853 0.5349 -0.3822 -1.2684 + 5040TIP3 OH233988 5.505 6.567 8.546 -0.1213 0.5383 0.6789 + 5040TIP3 H133989 5.550 6.543 8.628 -0.1105 -0.5497 0.3793 + 5040TIP3 H233990 5.417 6.529 8.556 0.1569 -0.3498 -0.1588 + 5041TIP3 OH233991 2.473 1.564 1.747 -0.2118 0.6547 0.7580 + 5041TIP3 H133992 2.392 1.611 1.729 0.0894 0.9857 0.2430 + 5041TIP3 H233993 2.463 1.534 1.838 -0.6305 1.2710 0.9283 + 5042TIP3 OH233994 2.902 5.721 1.069 -0.0732 -0.0318 -0.2810 + 5042TIP3 H133995 2.939 5.804 1.040 0.6928 -0.3408 -0.2090 + 5042TIP3 H233996 2.822 5.746 1.115 0.7583 0.7642 0.7802 + 5043TIP3 OH233997 0.801 2.145 0.031 0.1446 0.1903 0.3635 + 5043TIP3 H133998 0.816 2.057 -0.004 1.4145 0.9177 -1.0388 + 5043TIP3 H233999 0.846 2.144 0.116 -0.3179 -0.6636 0.6115 + 5044TIP3 OH234000 0.479 1.564 1.829 -0.4186 -0.2508 0.8270 + 5044TIP3 H134001 0.408 1.527 1.776 -0.5161 -2.2527 2.2658 + 5044TIP3 H234002 0.559 1.541 1.782 -0.6106 0.5122 0.0960 + 5045TIP3 OH234003 3.136 4.028 8.543 0.0667 -0.0366 0.6798 + 5045TIP3 H134004 3.117 4.057 8.454 1.0047 0.5863 0.6655 + 5045TIP3 H234005 3.065 4.065 8.596 -0.1675 0.0969 0.2777 + 5046TIP3 OH234006 5.334 4.032 1.625 0.1409 0.1258 0.5479 + 5046TIP3 H134007 5.321 4.105 1.564 1.0735 1.0565 1.4238 + 5046TIP3 H234008 5.318 3.954 1.572 0.6741 0.9067 -0.8290 + 5047TIP3 OH234009 4.658 0.156 1.210 0.5623 0.1018 -0.2238 + 5047TIP3 H134010 4.598 0.226 1.182 -0.1374 -0.9070 -1.3422 + 5047TIP3 H234011 4.736 0.170 1.157 0.3251 -0.0956 -0.6346 + 5048TIP3 OH234012 0.085 5.976 1.128 -0.3347 0.0750 0.5757 + 5048TIP3 H134013 0.135 5.943 1.202 -2.4219 -1.3151 1.4437 + 5048TIP3 H234014 -0.006 5.958 1.150 -1.0604 -0.1270 -2.2138 + 5049TIP3 OH234015 6.024 4.943 8.874 0.0240 -0.0069 0.4618 + 5049TIP3 H134016 6.019 5.009 8.805 0.3347 -0.3868 0.0654 + 5049TIP3 H234017 6.087 4.879 8.840 -2.0868 -1.7885 -0.2718 + 5050TIP3 OH234018 2.715 0.805 2.036 0.0617 -0.1749 -0.5178 + 5050TIP3 H134019 2.688 0.889 2.000 0.4324 1.1969 2.1531 + 5050TIP3 H234020 2.653 0.742 1.999 -2.3527 1.7815 -0.0790 + 5051TIP3 OH234021 1.367 6.451 7.818 -0.0445 0.1585 0.3125 + 5051TIP3 H134022 1.288 6.484 7.775 1.1111 1.0593 -1.1990 + 5051TIP3 H234023 1.362 6.356 7.807 -1.9013 -0.0276 2.0711 + 5052TIP3 OH234024 0.419 4.668 0.899 -0.0127 -0.1388 -0.6546 + 5052TIP3 H134025 0.401 4.754 0.937 -1.3595 -0.4638 -0.5268 + 5052TIP3 H234026 0.392 4.676 0.807 -2.9075 -1.2063 -0.0078 + 5053TIP3 OH234027 0.767 5.722 2.130 0.8514 0.6827 -0.3872 + 5053TIP3 H134028 0.807 5.763 2.053 1.6494 1.7152 0.5457 + 5053TIP3 H234029 0.704 5.661 2.093 1.0375 1.3172 -1.8712 + 5054TIP3 OH234030 0.517 4.197 0.853 0.1366 -0.2527 0.0564 + 5054TIP3 H134031 0.444 4.140 0.876 -1.1318 1.5266 0.7377 + 5054TIP3 H234032 0.483 4.251 0.781 1.0374 0.1075 -0.1128 + 5055TIP3 OH234033 0.670 4.986 6.586 0.3485 0.3665 0.1292 + 5055TIP3 H134034 0.614 5.061 6.605 0.1221 0.1730 0.2314 + 5055TIP3 H234035 0.709 5.006 6.501 2.1552 1.7122 1.2124 + 5056TIP3 OH234036 0.269 6.599 7.817 -0.2436 0.3529 -0.5182 + 5056TIP3 H134037 0.214 6.521 7.809 -1.0383 0.7817 0.5397 + 5056TIP3 H234038 0.209 6.668 7.844 0.8926 0.6826 1.3139 + 5057TIP3 OH234039 6.284 0.531 8.478 0.1076 0.1276 -0.7762 + 5057TIP3 H134040 6.272 0.599 8.412 0.4867 1.0311 0.0542 + 5057TIP3 H234041 6.378 0.522 8.488 0.0942 1.4243 1.0070 + 5058TIP3 OH234042 4.508 0.202 8.418 -0.1686 0.8810 0.2066 + 5058TIP3 H134043 4.589 0.154 8.409 -1.1762 -0.8848 0.1553 + 5058TIP3 H234044 4.532 0.294 8.403 1.4854 0.2139 -1.4957 + 5059TIP3 OH234045 5.732 3.220 8.483 0.3327 0.5853 0.3107 + 5059TIP3 H134046 5.697 3.239 8.570 -1.5406 0.6695 -0.4213 + 5059TIP3 H234047 5.679 3.273 8.423 0.6172 -0.5592 -1.0118 + 5060TIP3 OH234048 4.754 3.016 8.921 -0.3333 0.0869 0.5998 + 5060TIP3 H134049 4.709 3.097 8.897 -0.8358 -0.3881 -0.0947 + 5060TIP3 H234050 4.836 3.045 8.962 0.3097 0.9713 -1.1908 + 5061TIP3 OH234051 6.282 5.267 8.547 -0.0531 0.2796 -0.5404 + 5061TIP3 H134052 6.218 5.234 8.484 0.8934 1.2307 -2.0400 + 5061TIP3 H234053 6.341 5.322 8.496 1.5695 -0.0048 0.9226 + 5062TIP3 OH234054 3.406 6.609 6.659 -0.0825 0.5795 0.1426 + 5062TIP3 H134055 3.422 6.635 6.568 0.5446 0.3341 0.1815 + 5062TIP3 H234056 3.409 6.514 6.657 1.1968 0.5896 0.6387 + 5063TIP3 OH234057 1.931 4.330 6.319 -0.5359 0.6207 0.0622 + 5063TIP3 H134058 1.847 4.297 6.349 -0.8646 1.3354 -0.0524 + 5063TIP3 H234059 1.912 4.417 6.282 0.2720 0.8638 0.1825 + 5064TIP3 OH234060 0.986 0.964 8.513 -0.4002 0.0260 0.3124 + 5064TIP3 H134061 1.063 0.968 8.457 0.1581 0.4756 1.0849 + 5064TIP3 H234062 1.021 0.942 8.600 -1.3261 -1.5733 0.3220 + 5065TIP3 OH234063 2.185 0.112 0.626 -0.2000 0.1719 -0.3543 + 5065TIP3 H134064 2.091 0.101 0.613 -0.1936 0.2239 -0.4505 + 5065TIP3 H234065 2.199 0.092 0.718 -0.2996 0.1259 -0.3486 + 5066TIP3 OH234066 2.947 2.733 1.805 0.4048 -0.6218 -0.1179 + 5066TIP3 H134067 3.037 2.702 1.797 0.5024 -0.5906 0.8214 + 5066TIP3 H234068 2.896 2.653 1.820 0.7719 -0.3573 3.2923 + 5067TIP3 OH234069 6.284 4.393 9.506 -0.7152 0.8229 0.7011 + 5067TIP3 H134070 6.369 4.435 9.516 -0.3652 0.2002 0.4189 + 5067TIP3 H234071 6.298 4.303 9.535 -0.7929 0.1988 -1.0935 + 5068TIP3 OH234072 0.813 3.982 2.421 0.2056 0.1823 0.5150 + 5068TIP3 H134073 0.818 4.061 2.476 0.4624 0.0664 0.6570 + 5068TIP3 H234074 0.754 4.007 2.350 0.4018 0.5553 0.4769 + 5069TIP3 OH234075 1.127 2.613 1.885 -0.5354 -0.5719 0.3806 + 5069TIP3 H134076 1.059 2.546 1.882 -0.5080 -0.6446 1.1125 + 5069TIP3 H234077 1.099 2.679 1.821 -2.1984 0.2277 1.8485 + 5070TIP3 OH234078 3.311 4.735 8.945 -0.2671 -0.7850 0.0523 + 5070TIP3 H134079 3.294 4.658 8.890 0.2673 -1.4207 0.7601 + 5070TIP3 H234080 3.403 4.727 8.970 -0.2810 -0.0611 0.3650 + 5071TIP3 OH234081 0.095 1.789 2.015 0.2050 0.0554 -0.4629 + 5071TIP3 H134082 0.180 1.827 2.036 -0.8626 2.0426 0.5070 + 5071TIP3 H234083 0.051 1.780 2.100 -1.3525 1.1084 -1.1196 + 5072TIP3 OH234084 4.633 1.353 8.960 -0.7508 0.1523 -0.3999 + 5072TIP3 H134085 4.619 1.404 8.880 0.9041 1.4377 0.0839 + 5072TIP3 H234086 4.588 1.402 9.028 -1.3249 -0.4194 -0.3625 + 5073TIP3 OH234087 1.794 2.457 7.296 0.0869 0.4777 -0.1190 + 5073TIP3 H134088 1.763 2.370 7.270 -0.7181 0.2415 1.4620 + 5073TIP3 H234089 1.855 2.482 7.228 0.2124 -1.2646 -0.7068 + 5074TIP3 OH234090 0.414 1.431 8.197 -0.1055 -0.2332 -0.5536 + 5074TIP3 H134091 0.441 1.519 8.171 -1.9552 0.6450 0.2376 + 5074TIP3 H234092 0.386 1.441 8.288 -3.4843 -0.7677 -1.3624 + 5075TIP3 OH234093 4.630 0.410 7.298 -0.6656 0.1874 -0.1417 + 5075TIP3 H134094 4.574 0.480 7.332 -3.1309 -1.3205 -0.8628 + 5075TIP3 H234095 4.650 0.436 7.208 3.3906 2.7102 1.2183 + 5076TIP3 OH234096 1.918 5.093 1.593 0.1726 -0.2998 0.3009 + 5076TIP3 H134097 1.927 5.184 1.567 0.0117 -0.2589 0.3854 + 5076TIP3 H234098 1.825 5.073 1.580 -0.0407 -0.1069 1.3724 + 5077TIP3 OH234099 6.655 1.429 9.349 -0.6622 0.1255 0.3373 + 5077TIP3 H134100 6.670 1.507 9.403 -1.0128 -0.2540 1.0010 + 5077TIP3 H234101 6.626 1.464 9.265 -0.0778 0.7312 0.3769 + 5078TIP3 OH234102 3.187 5.228 2.059 0.2253 0.2976 -0.2060 + 5078TIP3 H134103 3.093 5.207 2.059 -0.2997 2.1580 1.8129 + 5078TIP3 H234104 3.193 5.306 2.004 0.7188 -0.2061 -0.8719 + 5079TIP3 OH234105 4.996 6.308 9.847 -0.1797 -0.2094 1.0801 + 5079TIP3 H134106 5.066 6.291 9.783 1.2982 1.3732 2.1810 + 5079TIP3 H234107 5.030 6.272 9.929 -0.9060 0.0732 1.5141 + 5080TIP3 OH234108 2.718 4.273 0.128 0.3975 -0.3083 -0.6199 + 5080TIP3 H134109 2.661 4.232 0.192 0.8101 -1.9021 -1.2431 + 5080TIP3 H234110 2.659 4.302 0.058 0.2354 -1.0368 -0.7885 + 5081TIP3 OH234111 0.123 4.489 0.005 0.3965 0.6000 0.3318 + 5081TIP3 H134112 0.150 4.484 -0.087 -2.2040 1.9684 -0.6115 + 5081TIP3 H234113 0.120 4.398 0.035 2.5079 0.2125 -0.4973 + 5082TIP3 OH234114 3.968 1.483 0.071 0.2876 -0.4930 -0.1200 + 5082TIP3 H134115 3.998 1.554 0.128 0.5805 -0.7276 0.0245 + 5082TIP3 H234116 3.950 1.410 0.132 0.8165 -0.8170 -0.3439 + 5083TIP3 OH234117 6.650 6.693 9.114 0.2544 0.4625 0.3667 + 5083TIP3 H134118 6.732 6.660 9.075 -0.1714 -1.2941 0.8578 + 5083TIP3 H234119 6.586 6.687 9.043 0.1784 0.2309 0.4538 + 5084TIP3 OH234120 5.011 4.033 9.260 -0.4179 0.5917 -0.0586 + 5084TIP3 H134121 5.076 3.986 9.208 -1.1443 -0.5471 0.0348 + 5084TIP3 H234122 5.053 4.116 9.282 0.7610 0.1362 -0.5344 + 5085TIP3 OH234123 3.138 3.637 7.882 -0.0822 -0.1344 0.0149 + 5085TIP3 H134124 3.205 3.612 7.818 -1.9386 -0.6018 -1.8489 + 5085TIP3 H234125 3.089 3.556 7.898 -0.7930 0.4039 0.6383 + 5086TIP3 OH234126 2.310 3.479 0.225 0.1742 -0.1031 -0.5340 + 5086TIP3 H134127 2.305 3.527 0.142 -2.4648 2.3595 0.8923 + 5086TIP3 H234128 2.244 3.410 0.216 0.1873 -0.1048 -0.6242 + 5087TIP3 OH234129 6.180 5.732 1.231 0.5598 0.3008 0.0135 + 5087TIP3 H134130 6.243 5.754 1.300 0.2487 0.5998 0.2048 + 5087TIP3 H234131 6.221 5.764 1.151 1.9552 -2.0158 -0.2812 + 5088TIP3 OH234132 1.820 1.857 2.097 -0.7495 0.6779 0.0051 + 5088TIP3 H134133 1.752 1.794 2.073 -0.3470 0.4565 -0.5906 + 5088TIP3 H234134 1.901 1.819 2.062 -0.5495 1.6857 -0.6926 + 5089TIP3 OH234135 2.644 3.467 1.299 0.0482 -0.0866 -0.2513 + 5089TIP3 H134136 2.560 3.428 1.322 0.4490 -2.2283 -2.0344 + 5089TIP3 H234137 2.665 3.525 1.372 -2.3608 -0.4575 0.8254 + 5090TIP3 OH234138 4.628 1.204 7.083 0.6076 0.0067 -0.3201 + 5090TIP3 H134139 4.552 1.147 7.071 1.3074 -0.9355 -0.3651 + 5090TIP3 H234140 4.703 1.150 7.060 1.6666 -0.3479 3.3995 + 5091TIP3 OH234141 1.547 4.548 2.053 -0.0485 0.1542 0.5225 + 5091TIP3 H134142 1.595 4.513 2.128 0.3557 -0.4488 -0.0172 + 5091TIP3 H234143 1.455 4.547 2.081 0.3160 3.0409 2.2935 + 5092TIP3 OH234144 5.202 0.446 8.905 0.3983 0.3533 -0.0870 + 5092TIP3 H134145 5.192 0.358 8.942 1.5249 -0.2463 -1.1700 + 5092TIP3 H234146 5.161 0.441 8.819 0.4899 0.8781 -0.1645 + 5093TIP3 OH234147 0.264 2.833 9.476 -0.0307 0.0626 -0.6671 + 5093TIP3 H134148 0.238 2.838 9.384 -0.2212 0.1418 -0.6111 + 5093TIP3 H234149 0.191 2.787 9.518 0.9814 -1.8553 -0.9080 + 5094TIP3 OH234150 4.507 1.042 8.007 -0.1833 0.3386 0.0554 + 5094TIP3 H134151 4.568 1.019 8.078 -0.8416 -0.2233 0.4518 + 5094TIP3 H234152 4.557 1.029 7.927 0.0820 -0.5696 0.3587 + 5095TIP3 OH234153 4.366 2.602 9.896 -0.0716 -0.3007 0.1201 + 5095TIP3 H134154 4.406 2.527 9.940 -1.3421 -0.7283 0.5891 + 5095TIP3 H234155 4.339 2.660 9.967 1.7997 1.1133 -0.2663 + 5096TIP3 OH234156 3.351 1.055 9.305 0.0587 -1.1408 0.4439 + 5096TIP3 H134157 3.363 1.017 9.218 0.8638 0.2533 -0.0918 + 5096TIP3 H234158 3.336 1.148 9.288 -2.5712 -1.2641 1.6558 + 5097TIP3 OH234159 5.643 5.434 1.003 -0.2663 -0.1610 -0.3474 + 5097TIP3 H134160 5.646 5.411 1.096 -1.4379 -0.0990 -0.2891 + 5097TIP3 H234161 5.662 5.528 1.002 0.6502 -0.3352 -0.2586 + 5098TIP3 OH234162 2.147 5.054 2.255 -0.6816 0.3123 -0.1859 + 5098TIP3 H134163 2.121 5.128 2.311 -1.2172 0.1618 -0.2240 + 5098TIP3 H234164 2.070 5.038 2.201 0.3240 1.3964 -2.0270 + 5099TIP3 OH234165 0.294 0.635 0.670 -0.0525 -0.2251 0.1570 + 5099TIP3 H134166 0.302 0.687 0.750 0.4405 -1.8858 1.2645 + 5099TIP3 H234167 0.303 0.544 0.700 -1.8006 -1.0304 -1.5397 + 5100TIP3 OH234168 0.901 6.587 2.106 0.6179 0.1143 -0.2142 + 5100TIP3 H134169 0.901 6.586 2.201 0.6056 -0.8081 -0.2152 + 5100TIP3 H234170 0.982 6.542 2.081 2.0005 2.6488 -0.6584 + 5101TIP3 OH234171 4.405 2.779 0.949 0.5482 0.0680 0.0929 + 5101TIP3 H134172 4.330 2.728 0.978 0.5767 0.3651 0.6883 + 5101TIP3 H234173 4.469 2.771 1.019 0.5428 0.9439 0.2112 + 5102TIP3 OH234174 4.773 3.757 6.693 0.1895 -0.1345 -0.5041 + 5102TIP3 H134175 4.857 3.787 6.728 0.1073 -1.0062 0.4949 + 5102TIP3 H234176 4.709 3.778 6.761 -0.1558 -0.8305 -0.5957 + 5103TIP3 OH234177 5.696 5.198 8.378 -0.3389 0.2827 -0.1798 + 5103TIP3 H134178 5.663 5.136 8.443 -0.6410 1.1782 0.5401 + 5103TIP3 H234179 5.620 5.221 8.325 -1.0992 2.6766 1.7467 + 5104TIP3 OH234180 3.471 2.769 2.668 0.4877 0.2206 -0.1671 + 5104TIP3 H134181 3.532 2.809 2.606 0.2599 -0.1638 -0.6393 + 5104TIP3 H234182 3.491 2.812 2.752 1.4805 0.0149 -0.2900 + 5105TIP3 OH234183 2.600 6.057 0.433 -0.2307 -0.2402 -0.2540 + 5105TIP3 H134184 2.571 6.068 0.343 1.2313 -0.8384 -0.8212 + 5105TIP3 H234185 2.559 6.129 0.481 0.3558 1.1113 -1.7269 + 5106TIP3 OH234186 1.467 1.961 7.919 0.0473 -0.6654 0.0566 + 5106TIP3 H134187 1.448 1.867 7.918 -2.4859 -0.2130 -0.7952 + 5106TIP3 H234188 1.382 2.003 7.931 0.8177 1.5828 -1.6178 + 5107TIP3 OH234189 0.109 2.366 8.238 -0.0979 -0.0062 -0.4092 + 5107TIP3 H134190 0.138 2.403 8.155 -2.1177 0.9553 -0.7233 + 5107TIP3 H234191 0.065 2.284 8.214 -0.1089 -0.0601 -0.2055 + 5108TIP3 OH234192 1.408 4.334 9.584 -0.1626 -0.4456 -0.6050 + 5108TIP3 H134193 1.437 4.422 9.606 1.2580 -0.9884 -0.1752 + 5108TIP3 H234194 1.317 4.344 9.558 -0.4177 0.9603 0.7031 + 5109TIP3 OH234195 0.117 1.918 9.450 -0.7438 0.3855 -0.0342 + 5109TIP3 H134196 0.178 1.991 9.463 0.7827 -0.6741 -0.8125 + 5109TIP3 H234197 0.084 1.931 9.361 0.4462 -0.4495 -0.6371 + 5110TIP3 OH234198 2.600 4.484 0.562 -0.0335 -0.9693 0.2635 + 5110TIP3 H134199 2.657 4.500 0.637 1.2168 0.0679 -0.8582 + 5110TIP3 H234200 2.570 4.570 0.536 -1.9312 -1.4738 0.6406 + 5111TIP3 OH234201 4.152 0.017 1.677 -0.3130 0.0391 -0.9416 + 5111TIP3 H134202 4.140 -0.071 1.712 -0.2428 -0.1287 -1.3363 + 5111TIP3 H234203 4.101 0.073 1.736 0.0468 -0.1955 -0.3953 + 5112TIP3 OH234204 1.059 3.549 0.775 0.0128 0.0337 -0.5027 + 5112TIP3 H134205 1.095 3.505 0.698 -0.2293 -0.1202 -0.5284 + 5112TIP3 H234206 1.091 3.639 0.768 -0.5596 0.2008 -1.1500 + 5113TIP3 OH234207 4.108 0.796 1.139 -0.0709 -0.1104 0.3995 + 5113TIP3 H134208 4.146 0.709 1.153 0.0312 -0.1538 -0.1514 + 5113TIP3 H234209 4.131 0.819 1.049 0.5230 0.8046 0.7751 + 5114TIP3 OH234210 4.635 5.069 7.075 -0.5413 0.2750 -0.2088 + 5114TIP3 H134211 4.608 5.100 6.989 1.5498 -0.3125 -1.1410 + 5114TIP3 H234212 4.725 5.100 7.085 0.5445 -2.6553 0.1675 + 5115TIP3 OH234213 3.529 1.445 7.170 -0.0485 0.1528 -0.5455 + 5115TIP3 H134214 3.593 1.508 7.204 0.3350 0.0581 -1.0731 + 5115TIP3 H234215 3.572 1.406 7.094 -0.5114 -0.3314 -0.5671 + 5116TIP3 OH234216 3.757 1.691 3.691 -0.0023 0.3489 0.2263 + 5116TIP3 H134217 3.840 1.649 3.671 0.8300 2.2470 -0.5557 + 5116TIP3 H234218 3.738 1.664 3.781 1.1832 -0.5200 0.2456 + 5117TIP3 OH234219 1.353 1.287 0.162 0.0155 0.0822 0.5635 + 5117TIP3 H134220 1.318 1.339 0.234 2.7547 0.5050 1.7131 + 5117TIP3 H234221 1.360 1.198 0.198 -2.2500 -0.6250 -0.5541 + 5118TIP3 OH234222 1.721 5.096 7.633 0.5681 0.5161 0.3707 + 5118TIP3 H134223 1.707 5.057 7.720 -1.5023 -0.6946 -0.4397 + 5118TIP3 H234224 1.642 5.074 7.584 2.3255 -0.1807 -2.3240 + 5119TIP3 OH234225 2.158 2.439 7.685 -0.1851 0.0615 0.3794 + 5119TIP3 H134226 2.121 2.469 7.603 -0.6093 3.1995 1.5912 + 5119TIP3 H234227 2.253 2.442 7.672 -0.2311 1.5302 0.2908 + 5120TIP3 OH234228 3.512 4.919 2.257 0.0804 0.3726 -0.2627 + 5120TIP3 H134229 3.535 4.837 2.301 0.2210 -0.7177 -2.2301 + 5120TIP3 H234230 3.441 4.955 2.309 -0.3439 -1.2831 0.3787 + 5121TIP3 OH234231 4.353 5.970 7.787 0.3735 -0.6676 0.6643 + 5121TIP3 H134232 4.415 5.897 7.791 -0.0159 -0.9869 0.9314 + 5121TIP3 H234233 4.379 6.019 7.710 1.4274 -0.3847 1.1710 + 5122TIP3 OH234234 6.669 3.679 0.876 0.9321 -0.4450 -0.3419 + 5122TIP3 H134235 6.669 3.589 0.907 -0.6155 -0.7169 -1.0596 + 5122TIP3 H234236 6.670 3.732 0.956 -0.1713 -1.1123 0.1320 + 5123TIP3 OH234237 6.045 6.480 8.120 0.4715 0.5976 -0.5134 + 5123TIP3 H134238 5.986 6.555 8.125 -1.3665 -0.8375 0.8588 + 5123TIP3 H234239 6.022 6.438 8.037 1.1366 1.2237 -1.0298 + 5124TIP3 OH234240 3.546 6.361 9.882 0.0204 0.1481 0.2280 + 5124TIP3 H134241 3.497 6.442 9.886 1.6887 1.1613 2.8236 + 5124TIP3 H234242 3.627 6.383 9.836 1.1054 0.4208 2.1528 + 5125TIP3 OH234243 2.954 6.638 1.000 0.0383 0.2721 -0.3622 + 5125TIP3 H134244 2.878 6.580 1.001 0.0352 0.2797 0.6205 + 5125TIP3 H234245 2.957 6.676 1.088 1.1366 0.3305 -0.4065 + 5126TIP3 OH234246 4.824 1.002 8.163 0.5209 0.5310 -0.1145 + 5126TIP3 H134247 4.850 1.057 8.089 -1.1886 1.0805 -0.3432 + 5126TIP3 H234248 4.784 1.062 8.225 -1.4329 -0.4050 -0.3836 + 5127TIP3 OH234249 5.916 0.644 8.875 0.7062 -0.0913 -0.3669 + 5127TIP3 H134250 5.985 0.582 8.855 1.0709 -0.3221 1.3814 + 5127TIP3 H234251 5.874 0.609 8.954 -0.9108 0.4403 -0.9534 + 5128TIP3 OH234252 3.486 0.663 9.488 0.0637 -0.9160 0.4327 + 5128TIP3 H134253 3.399 0.672 9.449 0.7011 1.2914 -0.6270 + 5128TIP3 H234254 3.541 0.721 9.437 1.5569 -0.0261 2.8893 + 5129TIP3 OH234255 5.593 3.096 1.409 -0.5542 0.1998 -0.3049 + 5129TIP3 H134256 5.500 3.081 1.397 -0.6468 -2.1711 2.3383 + 5129TIP3 H234257 5.602 3.192 1.415 -2.4862 0.5699 -2.1789 + 5130TIP3 OH234258 2.553 0.716 1.792 0.4140 -0.1441 0.3463 + 5130TIP3 H134259 2.499 0.641 1.768 0.3687 -0.5393 1.6096 + 5130TIP3 H234260 2.491 0.782 1.822 0.4750 0.2989 -0.4864 + 5131TIP3 OH234261 6.580 3.140 0.629 -0.1589 -0.0558 -0.5666 + 5131TIP3 H134262 6.673 3.133 0.608 0.3472 0.4847 1.2527 + 5131TIP3 H234263 6.566 3.075 0.698 -0.7593 0.9006 0.2435 + 5132TIP3 OH234264 1.621 6.138 8.429 0.3465 -0.1374 0.1110 + 5132TIP3 H134265 1.612 6.100 8.341 1.2364 0.2936 -0.1814 + 5132TIP3 H234266 1.553 6.096 8.481 -0.9455 0.4413 -1.0679 + 5133TIP3 OH234267 1.204 1.756 8.869 0.1709 -0.1575 0.2297 + 5133TIP3 H134268 1.249 1.710 8.798 -2.1636 0.5064 -1.8242 + 5133TIP3 H234269 1.118 1.775 8.834 -1.3337 -0.2596 3.4837 + 5134TIP3 OH234270 0.549 4.717 1.993 0.5983 -0.6324 0.2701 + 5134TIP3 H134271 0.506 4.665 1.925 -2.7169 0.0569 1.6107 + 5134TIP3 H234272 0.481 4.778 2.022 2.2531 -0.0273 3.2705 + 5135TIP3 OH234273 1.255 1.765 1.329 -0.2074 -0.0403 0.2728 + 5135TIP3 H134274 1.321 1.804 1.385 -0.1565 -2.4557 2.0448 + 5135TIP3 H234275 1.287 1.676 1.312 -3.0213 -1.4194 1.4300 + 5136TIP3 OH234276 4.586 3.312 0.968 -0.0224 -0.0203 0.3099 + 5136TIP3 H134277 4.496 3.342 0.959 0.3717 0.6383 -2.5546 + 5136TIP3 H234278 4.619 3.356 1.046 -2.4711 -1.2703 2.1766 + 5137TIP3 OH234279 2.878 0.246 2.271 -0.1737 -0.1569 -0.9031 + 5137TIP3 H134280 2.933 0.280 2.341 -1.2639 -0.2061 0.0090 + 5137TIP3 H234281 2.807 0.200 2.316 -1.3575 0.5189 -1.9990 + 5138TIP3 OH234282 2.258 3.315 1.770 0.1830 0.0109 -0.1187 + 5138TIP3 H134283 2.326 3.307 1.837 -1.3288 -2.0883 1.2813 + 5138TIP3 H234284 2.302 3.286 1.689 0.8717 -1.8737 0.8615 + 5139TIP3 OH234285 5.042 5.485 3.094 0.3156 -0.2278 -0.0075 + 5139TIP3 H134286 5.068 5.480 3.186 0.3500 -2.5839 -0.0694 + 5139TIP3 H234287 5.102 5.425 3.050 0.4893 1.1033 -1.6282 + 5140TIP3 OH234288 4.250 3.624 8.944 -0.0986 -0.0279 -0.7043 + 5140TIP3 H134289 4.160 3.598 8.928 -0.2129 0.4629 -0.8613 + 5140TIP3 H234290 4.245 3.716 8.969 0.4642 0.3383 -1.8702 + 5141TIP3 OH234291 6.321 4.621 8.923 -0.3464 -0.2057 -0.3952 + 5141TIP3 H134292 6.252 4.588 8.980 1.0378 -0.2244 1.3314 + 5141TIP3 H234293 6.401 4.614 8.974 0.4785 3.1588 -0.9848 + 5142TIP3 OH234294 4.822 3.984 8.249 0.5998 0.6973 0.7249 + 5142TIP3 H134295 4.757 3.972 8.318 1.2215 -1.9912 0.9671 + 5142TIP3 H234296 4.777 3.958 8.169 0.5690 1.5715 0.4480 + 5143TIP3 OH234297 3.727 4.293 8.977 0.5991 0.3997 0.1028 + 5143TIP3 H134298 3.698 4.363 9.035 1.9893 0.1877 1.1143 + 5143TIP3 H234299 3.754 4.223 9.037 1.6856 0.0106 -0.8203 + 5144TIP3 OH234300 4.929 1.550 8.020 -0.0684 0.2934 -0.3765 + 5144TIP3 H134301 5.021 1.545 8.046 0.2338 -0.2271 -1.4670 + 5144TIP3 H234302 4.923 1.491 7.945 -1.2717 0.4184 -0.3898 + 5145TIP3 OH234303 0.806 2.467 7.039 0.4884 0.0333 -0.1628 + 5145TIP3 H134304 0.730 2.491 7.092 1.4454 -0.4250 1.4695 + 5145TIP3 H234305 0.793 2.374 7.020 0.3313 0.1081 -0.4279 + 5146TIP3 OH234306 0.364 0.735 9.795 0.2740 -0.8300 -0.0712 + 5146TIP3 H134307 0.335 0.820 9.764 -0.3317 -1.1878 -0.5040 + 5146TIP3 H234308 0.391 0.750 9.886 -0.0577 -0.2305 -0.0697 + 5147TIP3 OH234309 2.562 2.798 2.183 0.4447 -0.3820 -0.3539 + 5147TIP3 H134310 2.503 2.725 2.205 2.0774 -1.8699 -0.6897 + 5147TIP3 H234311 2.572 2.845 2.266 0.6086 -1.5012 0.2943 + 5148TIP3 OH234312 4.223 5.575 1.809 0.2014 0.0855 0.6971 + 5148TIP3 H134313 4.243 5.660 1.850 -0.4938 0.7797 -0.3666 + 5148TIP3 H234314 4.153 5.594 1.747 1.7687 -0.7632 -1.4314 + 5149TIP3 OH234315 2.669 0.064 1.724 -0.6054 -0.1881 0.5893 + 5149TIP3 H134316 2.727 0.096 1.794 0.4519 1.8399 -1.1055 + 5149TIP3 H234317 2.581 0.086 1.754 -0.3283 -0.8812 2.0024 + 5150TIP3 OH234318 1.007 4.767 1.566 -0.4525 0.3242 0.4496 + 5150TIP3 H134319 1.040 4.724 1.487 0.4341 -0.1175 1.0409 + 5150TIP3 H234320 0.985 4.695 1.625 2.4255 0.5648 2.0300 + 5151TIP3 OH234321 5.264 1.728 1.809 0.0966 -0.9396 -0.0022 + 5151TIP3 H134322 5.328 1.665 1.842 -0.4517 -2.2247 -1.2711 + 5151TIP3 H234323 5.287 1.739 1.717 -1.2153 -1.0803 -0.3639 + 5152TIP3 OH234324 4.864 4.582 9.424 0.1851 -0.0506 0.2530 + 5152TIP3 H134325 4.960 4.579 9.424 0.2092 0.3035 -1.0964 + 5152TIP3 H234326 4.839 4.568 9.333 -1.0026 0.9405 0.3953 + 5153TIP3 OH234327 4.840 5.827 6.984 -0.4647 0.3373 -0.7622 + 5153TIP3 H134328 4.915 5.875 6.948 -0.5624 -0.3786 -1.9710 + 5153TIP3 H234329 4.879 5.748 7.021 -0.6771 -0.3583 -1.9918 + 5154TIP3 OH234330 1.258 5.574 1.878 -0.3539 0.1438 0.1035 + 5154TIP3 H134331 1.344 5.616 1.884 0.5080 -1.6730 0.9597 + 5154TIP3 H234332 1.269 5.504 1.814 -1.7957 1.1163 -1.3281 + 5155TIP3 OH234333 0.551 3.555 2.513 1.0710 0.6597 0.1673 + 5155TIP3 H134334 0.534 3.544 2.606 -1.4875 -3.8531 -0.5286 + 5155TIP3 H234335 0.515 3.642 2.492 0.5270 1.2464 3.1316 + 5156TIP3 OH234336 0.441 3.820 2.475 -0.0109 0.0089 -0.0450 + 5156TIP3 H134337 0.485 3.874 2.541 -0.2854 -1.4808 1.4467 + 5156TIP3 H234338 0.348 3.826 2.498 -0.0925 -0.6569 -0.1786 + 5157TIP3 OH234339 5.194 3.273 8.411 -0.2276 -0.2903 -0.4680 + 5157TIP3 H134340 5.188 3.348 8.471 -1.9605 -2.2795 2.0221 + 5157TIP3 H234341 5.288 3.255 8.405 0.1262 1.3091 -0.1519 + 5158TIP3 OH234342 2.625 3.523 7.702 0.3912 0.1197 0.1835 + 5158TIP3 H134343 2.539 3.482 7.716 0.1978 0.5609 0.2912 + 5158TIP3 H234344 2.646 3.564 7.786 -0.0752 1.4663 -0.3373 + 5159TIP3 OH234345 6.629 4.086 7.469 0.0454 -0.0315 0.1511 + 5159TIP3 H134346 6.642 4.181 7.463 -2.2509 0.4961 1.7998 + 5159TIP3 H234347 6.695 4.057 7.532 -0.7613 0.9414 1.5120 + 5160TIP3 OH234348 4.122 4.411 9.054 -0.4354 -0.4252 -0.4818 + 5160TIP3 H134349 4.094 4.452 8.972 -0.9282 -0.1839 -0.1965 + 5160TIP3 H234350 4.058 4.341 9.068 0.4434 -1.3637 -1.0062 + 5161TIP3 OH234351 5.946 5.379 8.496 -0.9348 -0.2958 -0.1691 + 5161TIP3 H134352 5.884 5.420 8.435 -0.4685 -0.5167 -0.7966 + 5161TIP3 H234353 5.988 5.310 8.444 1.2359 1.0824 -0.3453 + 5162TIP3 OH234354 5.299 4.621 2.778 0.2497 0.3783 -0.1294 + 5162TIP3 H134355 5.225 4.682 2.779 1.8830 2.6615 -2.4878 + 5162TIP3 H234356 5.371 4.671 2.816 1.6551 0.0403 -2.1799 + 5163TIP3 OH234357 6.409 5.518 7.779 0.0608 -0.2855 0.2831 + 5163TIP3 H134358 6.439 5.447 7.836 1.2084 -0.4057 -0.4286 + 5163TIP3 H234359 6.486 5.574 7.768 0.0111 -0.4897 -1.4446 + 5164TIP3 OH234360 4.842 2.714 1.286 -0.4412 0.1784 0.2697 + 5164TIP3 H134361 4.827 2.806 1.264 0.2712 0.2043 -0.1421 + 5164TIP3 H234362 4.898 2.681 1.216 -0.0518 -0.3641 0.8206 + 5165TIP3 OH234363 5.431 4.063 9.179 0.0213 0.0364 0.2052 + 5165TIP3 H134364 5.388 4.143 9.150 1.7569 1.5150 1.4728 + 5165TIP3 H234365 5.483 4.090 9.255 2.7667 -1.6488 -0.9044 + 5166TIP3 OH234366 2.499 6.525 8.020 -0.3195 -0.0502 -0.0237 + 5166TIP3 H134367 2.589 6.522 7.989 0.0480 0.9622 0.8698 + 5166TIP3 H234368 2.446 6.522 7.941 0.5517 1.2092 -0.6946 + 5167TIP3 OH234369 2.756 1.369 8.839 0.4446 1.0716 0.2680 + 5167TIP3 H134370 2.691 1.352 8.771 -0.0853 0.9562 0.7993 + 5167TIP3 H234371 2.709 1.416 8.907 0.6763 0.1621 1.0771 + 5168TIP3 OH234372 5.781 3.394 9.186 -0.2989 -0.0451 -0.0475 + 5168TIP3 H134373 5.820 3.406 9.273 -3.4807 -1.6772 1.8268 + 5168TIP3 H234374 5.770 3.483 9.152 1.9633 0.5787 0.6881 + 5169TIP3 OH234375 3.911 4.426 2.626 0.0537 0.8724 0.4411 + 5169TIP3 H134376 3.949 4.351 2.580 0.5501 1.4769 -0.1608 + 5169TIP3 H234377 3.823 4.399 2.648 0.6005 -0.3172 1.2696 + 5170TIP3 OH234378 1.067 0.736 2.170 0.7059 0.0579 -0.3675 + 5170TIP3 H134379 1.043 0.717 2.261 -1.4059 -1.4123 -1.1481 + 5170TIP3 H234380 0.983 0.741 2.124 1.7536 -0.2051 -2.4152 + 5171TIP3 OH234381 3.118 1.354 7.736 0.2177 -0.1516 0.1742 + 5171TIP3 H134382 3.066 1.422 7.694 0.8145 -1.1792 -2.4263 + 5171TIP3 H234383 3.092 1.273 7.692 2.1459 -1.0565 0.5771 + 5172TIP3 OH234384 5.913 2.933 7.882 -0.0532 -0.1282 1.0581 + 5172TIP3 H134385 5.972 2.913 7.810 -1.5059 0.6332 -0.4185 + 5172TIP3 H234386 5.925 3.026 7.898 -1.4586 0.2543 0.0998 + 5173TIP3 OH234387 1.112 6.378 0.164 -0.2594 -0.6657 -0.3678 + 5173TIP3 H134388 1.157 6.294 0.155 2.1156 0.6355 -1.5699 + 5173TIP3 H234389 1.094 6.405 0.073 -1.1990 0.0384 0.0055 + 5174TIP3 OH234390 3.278 5.987 8.131 0.1549 -0.1782 -0.1034 + 5174TIP3 H134391 3.196 6.012 8.175 -0.1254 0.8704 -1.1668 + 5174TIP3 H234392 3.276 5.891 8.129 -0.2944 -0.2204 1.2483 + 5175TIP3 OH234393 0.766 3.445 9.268 -0.3087 -0.0588 0.2465 + 5175TIP3 H134394 0.774 3.497 9.347 -2.4979 -0.0148 0.4900 + 5175TIP3 H234395 0.763 3.354 9.299 0.8619 -0.1860 0.0295 + 5176TIP3 OH234396 0.490 1.759 1.327 -0.0279 -0.0041 0.1342 + 5176TIP3 H134397 0.496 1.730 1.236 1.9392 -0.5141 0.3774 + 5176TIP3 H234398 0.434 1.836 1.324 -1.0289 -0.7392 -1.3173 + 5177TIP3 OH234399 1.826 3.729 1.769 0.3397 0.3363 -0.3942 + 5177TIP3 H134400 1.756 3.674 1.805 0.9164 0.1171 0.4133 + 5177TIP3 H234401 1.830 3.804 1.829 0.7802 0.3654 -0.4615 + 5178TIP3 OH234402 0.302 3.502 0.037 0.0479 -0.5256 -0.1805 + 5178TIP3 H134403 0.374 3.564 0.039 0.1643 -0.6528 -0.3670 + 5178TIP3 H234404 0.312 3.457 -0.047 -1.6567 1.1187 -1.3337 + 5179TIP3 OH234405 5.202 6.690 0.064 0.6157 0.3872 -0.0165 + 5179TIP3 H134406 5.190 6.769 0.012 1.5131 0.0424 -0.7590 + 5179TIP3 H234407 5.268 6.639 0.017 0.0417 -0.8217 0.4298 + 5180TIP3 OH234408 3.780 2.547 7.968 0.1505 0.1664 -0.2316 + 5180TIP3 H134409 3.819 2.598 7.896 -0.3461 1.1047 0.1420 + 5180TIP3 H234410 3.846 2.482 7.990 -0.0837 -0.8168 -2.2183 + 5181TIP3 OH234411 4.672 5.558 1.635 -0.5906 -0.2990 -0.0887 + 5181TIP3 H134412 4.743 5.592 1.579 -0.6773 -0.7962 -0.5099 + 5181TIP3 H234413 4.593 5.567 1.581 -0.6885 -0.7139 -0.0206 + 5182TIP3 OH234414 1.840 6.264 6.958 0.1754 0.3379 0.6571 + 5182TIP3 H134415 1.848 6.312 6.875 -2.1991 1.3547 0.9360 + 5182TIP3 H234416 1.892 6.315 7.020 0.6943 0.4382 0.1544 + 5183TIP3 OH234417 5.448 2.006 9.813 0.3487 0.3034 -0.4601 + 5183TIP3 H134418 5.422 1.942 9.880 -0.5888 -0.3339 -1.3765 + 5183TIP3 H234419 5.434 2.091 9.854 1.7010 -0.0562 0.8191 + 5184TIP3 OH234420 0.287 2.520 8.407 -0.4408 -0.5186 0.5098 + 5184TIP3 H134421 0.218 2.511 8.341 -0.3817 -0.9694 0.5078 + 5184TIP3 H234422 0.321 2.432 8.418 -1.2628 -0.6881 2.0302 + 5185TIP3 OH234423 1.186 0.968 8.321 -0.6557 0.1165 -0.0423 + 5185TIP3 H134424 1.239 1.027 8.269 -0.4357 0.2002 0.2724 + 5185TIP3 H234425 1.110 0.948 8.266 0.5107 -1.3619 -1.2004 + 5186TIP3 OH234426 2.216 0.074 9.967 0.4041 -0.3543 0.0592 + 5186TIP3 H134427 2.250 0.048 10.053 0.0170 1.1329 0.6937 + 5186TIP3 H234428 2.122 0.088 9.981 -0.0316 -1.9275 -1.0709 + 5187TIP3 OH234429 6.363 4.983 7.247 -0.3065 0.1194 -0.2362 + 5187TIP3 H134430 6.295 4.985 7.180 -1.1431 -1.5087 0.5034 + 5187TIP3 H234431 6.446 4.988 7.198 -0.9144 -0.2065 -1.3289 + 5188TIP3 OH234432 1.447 2.770 7.499 0.3314 -0.0341 0.0154 + 5188TIP3 H134433 1.496 2.842 7.538 0.5812 -0.2443 0.0935 + 5188TIP3 H234434 1.413 2.805 7.416 -0.4784 0.5190 0.5684 + 5189TIP3 OH234435 0.740 4.022 1.639 -0.0102 -0.2368 -0.2090 + 5189TIP3 H134436 0.675 4.052 1.575 1.2747 0.7450 -1.1039 + 5189TIP3 H234437 0.814 4.080 1.627 0.9000 -1.0825 1.0662 + 5190TIP3 OH234438 0.600 0.938 6.754 -0.7177 -0.2007 0.4836 + 5190TIP3 H134439 0.669 0.924 6.690 -0.2114 2.3624 0.3772 + 5190TIP3 H234440 0.613 0.869 6.818 0.5916 -1.0588 -0.6397 + 5191TIP3 OH234441 4.279 4.260 1.911 0.5573 0.0470 -0.3783 + 5191TIP3 H134442 4.326 4.184 1.943 0.4997 0.3423 0.4227 + 5191TIP3 H234443 4.257 4.238 1.820 2.5383 0.0475 -0.8983 + 5192TIP3 OH234444 6.019 4.627 8.207 0.7458 0.2377 0.6664 + 5192TIP3 H134445 6.085 4.696 8.207 1.7750 -0.7060 -0.4058 + 5192TIP3 H234446 6.048 4.567 8.277 0.1108 0.6305 1.2827 + 5193TIP3 OH234447 4.337 6.350 8.125 -0.1509 -0.1671 0.0491 + 5193TIP3 H134448 4.321 6.442 8.102 1.0683 0.6237 2.0955 + 5193TIP3 H234449 4.259 6.304 8.095 -1.3470 1.7349 0.0713 + 5194TIP3 OH234450 1.795 6.275 9.795 0.1028 0.4276 0.5522 + 5194TIP3 H134451 1.848 6.342 9.752 1.7458 -0.0022 1.7913 + 5194TIP3 H234452 1.836 6.192 9.769 -0.3182 0.0442 1.0773 + 5195TIP3 OH234453 0.556 5.204 9.425 0.0911 0.2581 -0.5602 + 5195TIP3 H134454 0.527 5.293 9.406 -0.7846 -0.1351 -1.1281 + 5195TIP3 H234455 0.482 5.163 9.470 1.0979 0.3104 1.2269 + 5196TIP3 OH234456 1.907 6.523 2.573 -0.4810 -0.3416 0.4044 + 5196TIP3 H134457 1.995 6.559 2.575 0.3343 -2.2262 1.2188 + 5196TIP3 H234458 1.907 6.456 2.641 -2.4760 -0.5621 0.2507 + 5197TIP3 OH234459 0.316 1.086 7.527 0.0034 -0.0936 0.1943 + 5197TIP3 H134460 0.256 1.083 7.452 -0.9694 0.0989 0.9488 + 5197TIP3 H234461 0.333 1.179 7.540 -0.2717 -0.0933 0.5569 + 5198TIP3 OH234462 1.206 4.703 2.532 -0.1098 -0.2648 0.3471 + 5198TIP3 H134463 1.198 4.734 2.623 -1.8289 0.0298 0.1272 + 5198TIP3 H234464 1.188 4.609 2.537 -0.8629 -0.1273 0.2248 + 5199TIP3 OH234465 2.641 5.020 7.597 -0.2542 0.4265 -0.6933 + 5199TIP3 H134466 2.551 5.018 7.564 0.3665 1.1313 -2.5906 + 5199TIP3 H234467 2.694 5.039 7.519 1.6495 -1.0344 0.1582 + 5200TIP3 OH234468 6.352 0.215 9.628 0.8639 -0.1211 -0.0535 + 5200TIP3 H134469 6.376 0.213 9.721 -1.7476 -0.7967 0.6649 + 5200TIP3 H234470 6.425 0.172 9.584 3.1170 1.9429 1.3819 + 5201TIP3 OH234471 5.876 5.676 6.775 -0.5319 0.6146 0.3045 + 5201TIP3 H134472 5.920 5.747 6.728 -0.7207 1.2872 1.1416 + 5201TIP3 H234473 5.802 5.717 6.819 -0.5608 -0.0662 0.9143 + 5202TIP3 OH234474 1.334 4.607 7.058 -0.4226 0.5945 -0.0791 + 5202TIP3 H134475 1.409 4.552 7.035 0.0916 0.7535 1.1135 + 5202TIP3 H234476 1.265 4.580 6.998 -0.3746 -1.7562 0.8094 + 5203TIP3 OH234477 1.480 2.737 2.185 -0.3885 -0.5267 0.2870 + 5203TIP3 H134478 1.402 2.694 2.151 0.3329 -1.3615 -0.3336 + 5203TIP3 H234479 1.529 2.668 2.230 0.7162 -0.3698 -0.6073 + 5204TIP3 OH234480 1.725 3.237 2.324 0.2683 0.4654 0.4808 + 5204TIP3 H134481 1.676 3.319 2.317 -1.5596 -0.6147 0.0966 + 5204TIP3 H234482 1.729 3.219 2.418 -0.9555 0.0799 0.4733 + 5205TIP3 OH234483 5.143 1.727 1.474 -0.1722 -0.0607 0.1542 + 5205TIP3 H134484 5.161 1.818 1.494 -0.7660 0.2428 -0.6182 + 5205TIP3 H234485 5.223 1.680 1.497 0.0379 0.6056 0.8215 + 5206TIP3 OH234486 5.363 1.378 1.033 0.5141 0.2408 0.3501 + 5206TIP3 H134487 5.289 1.322 1.055 1.4815 -1.6929 -1.0431 + 5206TIP3 H234488 5.440 1.330 1.065 1.2658 1.7510 0.9088 + 5207TIP3 OH234489 0.202 0.076 7.376 0.2708 0.0697 0.7331 + 5207TIP3 H134490 0.120 0.028 7.359 0.1675 0.0905 1.1598 + 5207TIP3 H234491 0.182 0.166 7.350 0.5403 -0.1498 -0.2993 + 5208TIP3 OH234492 0.057 2.937 9.883 -0.2820 -0.0892 -0.2268 + 5208TIP3 H134493 0.019 2.859 9.922 0.7709 0.7456 2.7145 + 5208TIP3 H234494 0.152 2.923 9.887 0.0129 1.9567 1.9940 + 5209TIP3 OH234495 6.460 2.768 7.695 -0.2695 0.5032 0.1318 + 5209TIP3 H134496 6.484 2.853 7.730 -1.4694 1.0539 -0.3271 + 5209TIP3 H234497 6.397 2.787 7.625 -0.6562 -0.7540 0.1025 + 5210TIP3 OH234498 3.305 6.562 9.075 -0.7628 -0.1258 0.3667 + 5210TIP3 H134499 3.350 6.543 8.993 -2.0493 -0.2588 -0.3343 + 5210TIP3 H234500 3.375 6.569 9.140 0.2425 -0.4418 -0.6545 + 5211TIP3 OH234501 4.901 0.744 8.110 0.4613 0.2704 0.4443 + 5211TIP3 H134502 4.869 0.834 8.099 1.4905 0.5492 -0.5456 + 5211TIP3 H234503 4.993 0.755 8.135 0.3000 -0.5103 1.4180 + 5212TIP3 OH234504 2.064 3.636 2.329 -1.1502 0.4765 0.5317 + 5212TIP3 H134505 1.975 3.642 2.363 -0.9849 -1.0654 1.3021 + 5212TIP3 H234506 2.082 3.542 2.323 0.2429 0.7501 -0.1162 + 5213TIP3 OH234507 2.985 2.019 9.087 -0.0748 -0.1964 0.2632 + 5213TIP3 H134508 2.940 2.065 9.015 2.4062 0.2304 -1.1370 + 5213TIP3 H234509 2.935 1.938 9.098 -0.3730 -0.4600 -2.2479 + 5214TIP3 OH234510 0.454 4.811 0.182 0.1394 -0.4509 -0.2978 + 5214TIP3 H134511 0.522 4.747 0.160 0.4730 0.0650 -0.7946 + 5214TIP3 H234512 0.375 4.758 0.193 0.4089 -0.9574 -0.7120 + 5215TIP3 OH234513 5.248 4.428 8.793 -0.2824 -0.3185 -0.4485 + 5215TIP3 H134514 5.329 4.394 8.756 1.1254 1.8461 0.4591 + 5215TIP3 H234515 5.194 4.350 8.809 1.6045 -1.8149 -1.0484 + 5216TIP3 OH234516 3.816 1.681 8.579 0.4057 -0.5008 -0.9398 + 5216TIP3 H134517 3.778 1.712 8.661 -0.3920 0.7345 -1.7332 + 5216TIP3 H234518 3.887 1.742 8.561 1.1840 -1.3241 -0.7184 + 5217TIP3 OH234519 2.489 2.422 1.305 0.3422 -0.8158 -0.0010 + 5217TIP3 H134520 2.462 2.462 1.387 0.4544 -1.3989 0.3255 + 5217TIP3 H234521 2.500 2.329 1.326 1.0495 -0.8507 -0.5077 + 5218TIP3 OH234522 3.737 4.864 0.699 0.4460 -0.1972 -0.2528 + 5218TIP3 H134523 3.648 4.892 0.680 -0.5615 -3.7014 -1.3397 + 5218TIP3 H234524 3.773 4.934 0.753 -2.7563 1.5719 -0.1918 + 5219TIP3 OH234525 4.968 1.544 9.264 0.1054 0.2144 -0.1722 + 5219TIP3 H134526 5.045 1.534 9.320 0.0015 0.8040 0.0804 + 5219TIP3 H234527 4.935 1.454 9.253 -0.4861 0.1701 1.6080 + 5220TIP3 OH234528 5.164 6.137 0.428 -0.1070 -0.1110 0.2881 + 5220TIP3 H134529 5.077 6.104 0.406 -0.0083 0.1902 -0.5709 + 5220TIP3 H234530 5.147 6.222 0.469 -0.1974 0.2197 -0.4153 + 5221TIP3 OH234531 0.603 5.513 9.821 0.8139 -0.1397 0.5389 + 5221TIP3 H134532 0.637 5.550 9.740 0.6565 1.0723 0.9958 + 5221TIP3 H234533 0.523 5.563 9.838 -1.0189 -2.6242 -0.2911 + 5222TIP3 OH234534 1.246 0.791 9.551 0.6339 -0.5951 0.0739 + 5222TIP3 H134535 1.274 0.766 9.463 1.1262 -3.3261 0.8912 + 5222TIP3 H234536 1.306 0.861 9.577 1.6113 -0.9534 -1.1284 + 5223TIP3 OH234537 1.926 4.525 9.014 0.1284 -0.2081 0.2722 + 5223TIP3 H134538 1.942 4.456 9.079 -0.2494 -0.6991 -0.1487 + 5223TIP3 H234539 1.923 4.479 8.930 -0.5510 0.2656 0.0263 + 5224TIP3 OH234540 3.524 1.394 8.680 0.6742 -0.2324 0.0289 + 5224TIP3 H134541 3.521 1.299 8.690 1.2393 -0.3054 -0.4575 + 5224TIP3 H234542 3.436 1.417 8.648 0.1775 -0.4494 1.1844 + 5225TIP3 OH234543 1.489 6.369 2.346 0.3791 0.4414 -0.2854 + 5225TIP3 H134544 1.437 6.412 2.414 0.7018 1.3360 -0.5846 + 5225TIP3 H234545 1.580 6.381 2.374 0.4601 -0.7314 0.0114 + 5226TIP3 OH234546 4.953 4.303 1.478 -0.2312 0.0698 0.6587 + 5226TIP3 H134547 4.979 4.342 1.561 0.0795 -1.0803 1.1271 + 5226TIP3 H234548 4.898 4.369 1.436 0.1836 0.9428 1.4568 + 5227TIP3 OH234549 3.732 2.605 9.953 0.7175 -0.3126 -0.6385 + 5227TIP3 H134550 3.636 2.612 9.950 0.6269 -1.2829 -0.3188 + 5227TIP3 H234551 3.749 2.539 10.020 1.7267 2.2662 1.8270 + 5228TIP3 OH234552 1.587 0.256 0.995 0.1529 1.0239 -0.0057 + 5228TIP3 H134553 1.497 0.238 1.021 -0.0006 -0.8824 -1.6616 + 5228TIP3 H234554 1.581 0.335 0.941 -0.8434 -0.0480 -1.5496 + 5229TIP3 OH234555 3.630 6.139 1.680 -0.6417 0.4353 -0.3282 + 5229TIP3 H134556 3.535 6.149 1.666 -0.5402 -0.2233 -1.6430 + 5229TIP3 H234557 3.639 6.125 1.774 -1.8760 0.2848 -0.2153 + 5230TIP3 OH234558 4.030 3.250 7.250 0.2576 0.4762 0.0387 + 5230TIP3 H134559 3.969 3.207 7.191 -0.8352 -2.6146 3.1299 + 5230TIP3 H234560 4.114 3.246 7.204 -0.8279 -0.2203 -1.9921 + 5231TIP3 OH234561 4.441 1.682 8.096 0.2518 -0.2246 0.3684 + 5231TIP3 H134562 4.504 1.683 8.168 1.3068 -1.7304 -0.4775 + 5231TIP3 H234563 4.441 1.591 8.066 -1.7590 -0.0834 -0.1652 + 5232TIP3 OH234564 2.565 1.285 7.498 0.0094 0.2277 0.0378 + 5232TIP3 H134565 2.539 1.193 7.498 0.2800 0.0990 -2.1618 + 5232TIP3 H234566 2.598 1.301 7.410 1.4848 2.0297 0.8359 + 5233TIP3 OH234567 5.721 6.291 7.348 1.0654 0.2475 0.1712 + 5233TIP3 H134568 5.678 6.206 7.355 -1.0854 1.2668 0.0786 + 5233TIP3 H234569 5.774 6.286 7.269 -1.8613 0.1328 -1.9020 + 5234TIP3 OH234570 0.292 2.613 7.867 -0.4473 0.2933 0.2007 + 5234TIP3 H134571 0.269 2.705 7.884 0.1046 0.5855 -0.5953 + 5234TIP3 H234572 0.263 2.597 7.778 0.1931 -0.0626 0.0526 + 5235TIP3 OH234573 1.358 3.180 1.772 0.8443 0.5374 0.2027 + 5235TIP3 H134574 1.407 3.174 1.690 1.6851 -0.7071 0.7781 + 5235TIP3 H234575 1.390 3.107 1.825 -0.9995 0.2140 0.9433 + 5236TIP3 OH234576 5.437 2.213 0.370 -0.4592 0.1469 -0.1514 + 5236TIP3 H134577 5.514 2.269 0.364 -0.7406 0.4624 -0.9705 + 5236TIP3 H234578 5.407 2.223 0.460 0.8869 -0.5695 0.4192 + 5237TIP3 OH234579 5.663 4.215 0.866 -0.1604 0.4849 0.4775 + 5237TIP3 H134580 5.606 4.163 0.923 -0.5959 2.3487 1.8390 + 5237TIP3 H234581 5.721 4.262 0.926 1.0658 0.6331 -0.7682 + 5238TIP3 OH234582 0.649 5.511 9.382 -0.7800 0.0907 0.0105 + 5238TIP3 H134583 0.565 5.489 9.343 -0.8434 -1.8611 1.0917 + 5238TIP3 H234584 0.628 5.570 9.454 -1.5859 -2.1066 1.6974 + 5239TIP3 OH234585 2.727 6.397 9.353 0.1518 0.6235 0.5080 + 5239TIP3 H134586 2.681 6.315 9.372 0.7664 0.2205 0.2963 + 5239TIP3 H234587 2.816 6.382 9.387 -0.2299 1.8998 2.2291 + 5240TIP3 OH234588 0.364 1.042 6.791 0.3154 -0.2665 0.3139 + 5240TIP3 H134589 0.383 1.134 6.811 0.8411 -0.4578 0.7144 + 5240TIP3 H234590 0.450 1.000 6.783 0.0950 -0.5509 -0.7322 + 5241TIP3 OH234591 2.552 0.621 9.432 -0.2755 0.8230 0.4191 + 5241TIP3 H134592 2.570 0.560 9.360 0.0148 3.4932 -1.9214 + 5241TIP3 H234593 2.462 0.599 9.459 1.0042 -3.0189 2.3333 + 5242TIP3 OH234594 2.588 2.981 2.385 0.4156 -0.1429 0.4156 + 5242TIP3 H134595 2.495 3.006 2.382 -0.3510 -2.5957 0.6904 + 5242TIP3 H234596 2.616 3.004 2.473 0.1605 0.9085 0.2305 + 5243TIP3 OH234597 6.682 6.398 2.359 0.1896 0.0466 0.2295 + 5243TIP3 H134598 6.747 6.336 2.327 1.6500 0.8928 1.4597 + 5243TIP3 H234599 6.629 6.347 2.420 -0.6518 -0.7644 -1.1232 + 5244TIP3 OH234600 3.471 6.081 0.297 0.5373 -0.0319 -0.2034 + 5244TIP3 H134601 3.506 6.153 0.245 0.4250 -0.1594 -0.4582 + 5244TIP3 H234602 3.539 6.064 0.363 0.7222 0.0718 -0.3647 + 5245TIP3 OH234603 4.319 4.876 0.612 -0.4369 0.0976 -0.3269 + 5245TIP3 H134604 4.317 4.911 0.524 -2.3807 1.6567 0.2567 + 5245TIP3 H234605 4.236 4.904 0.651 1.9975 3.1008 3.3808 + 5246TIP3 OH234606 2.730 2.311 9.699 -0.1774 0.1170 0.4014 + 5246TIP3 H134607 2.677 2.233 9.686 -1.1547 1.1759 -2.8436 + 5246TIP3 H234608 2.669 2.384 9.689 1.2815 1.3258 -0.1496 + 5247TIP3 OH234609 5.836 2.366 0.346 0.0534 0.3809 -0.0253 + 5247TIP3 H134610 5.765 2.342 0.405 0.9307 1.8312 1.7104 + 5247TIP3 H234611 5.801 2.437 0.293 -0.5419 -0.5317 -0.8974 + 5248TIP3 OH234612 2.752 0.321 1.004 -0.2279 -0.1180 0.4736 + 5248TIP3 H134613 2.801 0.400 0.982 0.2053 -0.2592 0.9189 + 5248TIP3 H234614 2.684 0.351 1.064 -0.3412 -0.0145 0.2957 + 5249TIP3 OH234615 1.117 3.569 7.947 -0.0047 0.3615 0.0439 + 5249TIP3 H134616 1.208 3.545 7.928 -0.3887 -0.9763 -0.1826 + 5249TIP3 H234617 1.116 3.586 8.042 0.5657 0.7950 -0.0248 + 5250TIP3 OH234618 2.366 2.632 7.857 -0.1077 -0.2033 0.4535 + 5250TIP3 H134619 2.450 2.587 7.845 -0.3285 -0.6273 0.5007 + 5250TIP3 H234620 2.366 2.700 7.789 0.5479 0.2162 0.8556 + 5251TIP3 OH234621 4.813 3.187 7.804 0.4225 0.1925 -0.1679 + 5251TIP3 H134622 4.815 3.115 7.867 0.0071 0.8757 0.6487 + 5251TIP3 H234623 4.895 3.178 7.755 1.4234 0.4256 1.3738 + 5252TIP3 OH234624 4.994 3.332 8.189 -0.0587 -0.6085 0.1687 + 5252TIP3 H134625 5.035 3.281 8.119 -0.7885 -1.7150 0.5180 + 5252TIP3 H234626 5.068 3.368 8.238 0.5296 2.2194 -2.5160 + 5253TIP3 OH234627 4.956 5.770 9.496 -0.3003 0.0205 0.0132 + 5253TIP3 H134628 5.040 5.771 9.541 1.1218 -0.6278 -2.4190 + 5253TIP3 H234629 4.921 5.858 9.507 0.5360 0.2214 1.2860 + 5254TIP3 OH234630 2.275 5.412 0.339 -0.0086 0.1222 0.3098 + 5254TIP3 H134631 2.202 5.351 0.350 1.4491 -1.4089 2.5573 + 5254TIP3 H234632 2.234 5.496 0.321 -2.3798 -0.5119 2.1952 + 5255TIP3 OH234633 3.196 4.244 0.308 -0.0086 -0.7617 0.6851 + 5255TIP3 H134634 3.268 4.230 0.246 1.4875 -3.6178 2.8428 + 5255TIP3 H234635 3.237 4.288 0.382 -0.7128 -1.4709 1.5061 + 5256TIP3 OH234636 5.115 3.141 9.222 0.6570 0.1819 0.7986 + 5256TIP3 H134637 5.205 3.139 9.191 -0.2450 -0.2065 -2.0603 + 5256TIP3 H234638 5.109 3.069 9.285 2.0545 -0.5590 0.1117 + 5257TIP3 OH234639 5.540 2.640 9.156 0.1982 -0.0719 -0.4423 + 5257TIP3 H134640 5.601 2.645 9.082 0.0813 1.2881 -0.4795 + 5257TIP3 H234641 5.589 2.677 9.230 0.2194 -1.1662 0.1158 + 5258TIP3 OH234642 4.947 1.965 0.868 -0.1606 -0.0253 -0.7268 + 5258TIP3 H134643 4.979 2.043 0.822 0.8964 0.3306 0.5593 + 5258TIP3 H234644 5.025 1.910 0.879 -0.3202 0.0225 0.8395 + 5259TIP3 OH234645 0.167 2.600 7.234 0.3260 -0.0695 -0.0029 + 5259TIP3 H134646 0.238 2.544 7.203 2.9105 2.7786 0.3600 + 5259TIP3 H234647 0.210 2.668 7.285 -2.7467 1.5601 0.6594 + 5260TIP3 OH234648 4.987 4.831 7.355 0.0825 0.4651 0.4708 + 5260TIP3 H134649 5.050 4.788 7.296 -0.5201 -0.7473 0.6780 + 5260TIP3 H234650 4.902 4.813 7.316 -0.5149 -2.0852 2.6537 + 5261TIP3 OH234651 6.491 2.284 8.736 0.3929 0.0175 -0.0337 + 5261TIP3 H134652 6.517 2.274 8.645 0.0485 -1.3804 -0.0088 + 5261TIP3 H234653 6.398 2.308 8.733 0.8880 2.0464 -0.0684 + 5262TIP3 OH234654 0.814 0.305 9.443 -0.1111 0.3434 0.4282 + 5262TIP3 H134655 0.889 0.314 9.385 0.1889 1.3644 0.9358 + 5262TIP3 H234656 0.850 0.276 9.526 -0.6434 -1.9859 -0.0951 + 5263TIP3 OH234657 5.454 2.773 2.028 0.7573 0.1197 -0.4418 + 5263TIP3 H134658 5.496 2.687 2.033 1.0619 0.3037 0.2456 + 5263TIP3 H234659 5.446 2.801 2.119 -3.1824 -0.9907 -0.2564 + 5264TIP3 OH234660 6.556 1.317 2.386 0.4073 -0.7649 -0.1376 + 5264TIP3 H134661 6.585 1.349 2.471 -0.2329 1.6722 -0.7676 + 5264TIP3 H234662 6.474 1.271 2.405 -0.5695 1.1116 0.4307 + 5265TIP3 OH234663 1.687 6.590 2.421 -0.2301 0.1218 -0.0565 + 5265TIP3 H134664 1.598 6.590 2.457 0.6708 0.2986 2.3863 + 5265TIP3 H234665 1.741 6.551 2.491 1.6035 -0.1444 -1.5320 + 5266TIP3 OH234666 2.972 1.198 9.585 -0.0948 -0.1598 0.3237 + 5266TIP3 H134667 3.034 1.127 9.570 0.0931 0.0059 0.3090 + 5266TIP3 H234668 2.886 1.155 9.589 -0.1096 -0.2561 -0.8059 + 5267TIP3 OH234669 6.029 4.151 7.813 -0.4972 -0.1273 0.0301 + 5267TIP3 H134670 6.017 4.158 7.718 1.8543 -0.4760 -0.3580 + 5267TIP3 H234671 5.942 4.132 7.847 -1.3809 -0.0938 -2.0676 + 5268TIP3 OH234672 0.938 0.974 7.385 0.3610 0.0231 -0.4649 + 5268TIP3 H134673 0.940 1.069 7.374 1.3804 0.3522 1.9201 + 5268TIP3 H234674 0.928 0.961 7.480 -0.6427 -2.2680 -0.8185 + 5269TIP3 OH234675 5.749 1.405 1.425 -0.1267 -0.2763 0.2604 + 5269TIP3 H134676 5.839 1.416 1.395 -0.4218 1.2728 -0.1514 + 5269TIP3 H234677 5.758 1.380 1.517 0.8113 3.4424 1.3771 + 5270TIP3 OH234678 4.076 5.596 2.377 -0.1335 -0.2218 -0.1837 + 5270TIP3 H134679 4.139 5.575 2.446 0.2136 -0.3111 -0.5283 + 5270TIP3 H234680 3.991 5.574 2.416 0.0518 -0.2101 0.2391 + 5271TIP3 OH234681 3.336 1.336 0.432 0.2314 0.0162 -0.2696 + 5271TIP3 H134682 3.303 1.361 0.518 1.0662 0.0182 0.0509 + 5271TIP3 H234683 3.262 1.292 0.390 -1.4241 3.1408 -0.9649 + 5272TIP3 OH234684 5.027 5.603 0.569 -0.2850 -0.2119 0.3800 + 5272TIP3 H134685 5.091 5.673 0.577 -2.0544 1.7020 -0.9332 + 5272TIP3 H234686 4.944 5.645 0.592 -1.6759 -1.2986 -2.2306 + 5273TIP3 OH234687 3.388 4.066 1.230 -0.2028 0.0583 -0.0900 + 5273TIP3 H134688 3.362 4.158 1.238 -2.4052 -0.4594 -0.6336 + 5273TIP3 H234689 3.348 4.022 1.305 1.8538 -0.3182 0.8620 + 5274TIP3 OH234690 6.072 5.165 6.420 -0.0501 0.1572 -0.2418 + 5274TIP3 H134691 6.068 5.157 6.324 -0.4702 -0.3640 -0.1926 + 5274TIP3 H234692 6.149 5.115 6.445 -1.1388 -1.5783 -0.1582 + 5275TIP3 OH234693 5.751 2.292 9.870 0.4697 -0.5674 -0.1924 + 5275TIP3 H134694 5.691 2.335 9.931 1.2184 3.2482 -1.9065 + 5275TIP3 H234695 5.836 2.294 9.914 0.6226 0.3141 -0.5226 + 5276TIP3 OH234696 6.660 1.947 1.387 -0.2779 0.1185 -0.0676 + 5276TIP3 H134697 6.693 1.965 1.475 0.0489 0.0230 -0.1673 + 5276TIP3 H234698 6.635 2.032 1.352 -0.3317 0.1664 0.0892 + 5277TIP3 OH234699 4.915 1.359 7.833 0.1432 0.1053 -0.0705 + 5277TIP3 H134700 4.988 1.387 7.778 1.0429 -0.6628 0.6790 + 5277TIP3 H234701 4.839 1.359 7.775 0.7705 0.7539 -0.9189 + 5278TIP3 OH234702 4.488 5.443 1.206 -0.3363 -0.0982 -0.0026 + 5278TIP3 H134703 4.499 5.438 1.111 -0.1020 0.7632 -0.0243 + 5278TIP3 H234704 4.423 5.376 1.226 -0.8032 0.0928 -0.8462 + 5279TIP3 OH234705 4.685 4.448 8.404 -0.4467 0.2137 0.4304 + 5279TIP3 H134706 4.669 4.354 8.417 0.6826 -0.1073 -0.3062 + 5279TIP3 H234707 4.662 4.464 8.313 1.2411 0.1777 -0.0516 + 5280TIP3 OH234708 2.381 2.527 2.443 0.4090 -0.4489 0.0717 + 5280TIP3 H134709 2.343 2.509 2.529 2.7857 2.7707 2.0548 + 5280TIP3 H234710 2.358 2.618 2.425 0.0118 -1.0236 -2.7727 + 5281TIP3 OH234711 3.765 5.098 2.609 0.4196 -0.0477 0.4530 + 5281TIP3 H134712 3.694 5.132 2.554 0.5576 0.2421 0.4524 + 5281TIP3 H234713 3.776 5.164 2.677 -1.3256 -1.4542 2.2263 + 5282TIP3 OH234714 5.626 4.321 7.701 -0.2018 0.2603 0.1618 + 5282TIP3 H134715 5.617 4.237 7.656 -0.0365 -0.2303 1.0215 + 5282TIP3 H234716 5.537 4.357 7.703 0.0233 1.1142 -2.0450 + 5283TIP3 OH234717 1.056 2.277 7.792 0.0803 -0.6110 0.6306 + 5283TIP3 H134718 0.977 2.331 7.798 -0.3092 -1.0896 -0.0347 + 5283TIP3 H234719 1.040 2.219 7.718 0.0203 -2.3945 1.9673 + 5284TIP3 OH234720 0.926 1.006 2.039 0.1454 0.3172 -0.6088 + 5284TIP3 H134721 0.939 1.099 2.018 0.6572 0.8032 1.5830 + 5284TIP3 H234722 0.950 0.960 1.959 0.6704 2.0337 -1.4983 + 5285TIP3 OH234723 6.246 5.421 9.220 0.2520 0.0199 -0.1015 + 5285TIP3 H134724 6.250 5.474 9.300 -0.4884 2.5867 -1.6185 + 5285TIP3 H234725 6.162 5.375 9.226 -0.7451 1.7180 -0.1964 + 5286TIP3 OH234726 0.760 2.733 7.751 -0.0219 0.4682 -0.1960 + 5286TIP3 H134727 0.809 2.704 7.674 -1.6294 -1.0557 -0.7125 + 5286TIP3 H234728 0.827 2.750 7.818 1.2652 -0.2262 -1.2740 + 5287TIP3 OH234729 5.994 2.949 0.067 0.6180 0.1459 -1.1907 + 5287TIP3 H134730 6.067 2.897 0.033 0.7361 0.4372 -1.3826 + 5287TIP3 H234731 5.967 3.004 -0.006 -1.4901 -1.7555 -1.9937 + 5288TIP3 OH234732 0.426 3.348 2.226 0.5432 -0.0169 -0.2491 + 5288TIP3 H134733 0.508 3.376 2.267 -0.7929 1.2727 1.6680 + 5288TIP3 H234734 0.369 3.324 2.299 -1.3180 0.5694 -1.4394 + 5289TIP3 OH234735 5.566 2.921 7.250 -0.2907 0.0914 -0.5730 + 5289TIP3 H134736 5.634 2.859 7.221 -0.8750 -0.9765 0.2537 + 5289TIP3 H234737 5.603 3.007 7.232 1.0595 -0.4791 -0.6410 + 5290TIP3 OH234738 1.431 1.414 7.722 -0.1386 0.5902 0.2387 + 5290TIP3 H134739 1.493 1.462 7.778 0.7536 1.3572 -1.3370 + 5290TIP3 H234740 1.353 1.470 7.719 -1.3385 -0.7295 2.8498 + 5291TIP3 OH234741 6.131 6.143 1.514 0.2786 -0.3177 0.0662 + 5291TIP3 H134742 6.126 6.229 1.472 0.8672 -0.0971 0.4474 + 5291TIP3 H234743 6.056 6.142 1.574 0.7347 0.2571 0.6620 + 5292TIP3 OH234744 5.362 3.176 7.180 -0.1198 -0.5187 -0.3527 + 5292TIP3 H134745 5.364 3.264 7.144 3.1914 -0.3011 0.0776 + 5292TIP3 H234746 5.405 3.121 7.114 2.0641 -0.8786 1.2283 + 5293TIP3 OH234747 3.378 4.426 8.858 0.3161 0.2654 0.0165 + 5293TIP3 H134748 3.322 4.385 8.792 0.6838 -0.0764 -0.0811 + 5293TIP3 H234749 3.467 4.418 8.824 0.4147 1.0159 0.0593 + 5294TIP3 OH234750 3.211 2.727 1.939 0.4659 -0.1095 -0.3116 + 5294TIP3 H134751 3.225 2.633 1.927 0.0077 -0.1312 -0.7318 + 5294TIP3 H234752 3.290 2.767 1.902 -0.2863 -0.2495 -2.1996 + 5295TIP3 OH234753 6.568 2.411 0.360 -0.3090 -0.0889 -0.1176 + 5295TIP3 H134754 6.476 2.386 0.371 -0.2665 -0.5705 -0.7711 + 5295TIP3 H234755 6.618 2.337 0.394 -0.0998 1.1144 2.4366 + 5296TIP3 OH234756 2.438 4.876 9.536 -1.0752 0.0657 -0.2585 + 5296TIP3 H134757 2.417 4.784 9.554 -0.2701 -0.1427 -0.3519 + 5296TIP3 H234758 2.534 4.880 9.538 -1.0637 0.7014 -1.2349 + 5297TIP3 OH234759 1.404 2.174 0.828 0.2577 -0.1774 0.0220 + 5297TIP3 H134760 1.389 2.213 0.741 0.0972 1.8756 0.9203 + 5297TIP3 H234761 1.372 2.239 0.889 -0.5765 -2.0306 1.6443 + 5298TIP3 OH234762 1.074 0.426 9.040 -0.1473 0.8734 -0.0315 + 5298TIP3 H134763 0.982 0.418 9.014 -1.0609 0.8835 2.9241 + 5298TIP3 H234764 1.114 0.475 8.968 -1.4312 -2.5071 -3.3851 + 5299TIP3 OH234765 2.025 3.120 7.721 -0.2325 -0.1837 -0.2426 + 5299TIP3 H134766 1.959 3.062 7.682 0.0187 0.5086 -1.7893 + 5299TIP3 H234767 2.030 3.194 7.660 3.1917 -1.0086 -1.1786 + 5300TIP3 OH234768 3.038 5.395 1.713 0.1527 -0.4945 -0.0915 + 5300TIP3 H134769 3.082 5.400 1.628 0.8671 -1.4803 0.2163 + 5300TIP3 H234770 3.108 5.401 1.778 -0.2882 -0.7621 0.4187 + 5301TIP3 OH234771 5.455 4.613 9.226 0.3508 -0.1083 -0.1482 + 5301TIP3 H134772 5.479 4.522 9.239 0.3190 -0.4904 -2.3249 + 5301TIP3 H234773 5.533 4.653 9.186 -1.0639 -0.3849 -3.5374 + 5302TIP3 OH234774 3.817 4.171 8.460 0.1803 -0.4699 -0.0692 + 5302TIP3 H134775 3.792 4.101 8.521 1.5851 -1.6453 -0.7674 + 5302TIP3 H234776 3.847 4.242 8.516 1.3796 -1.4935 0.6605 + 5303TIP3 OH234777 0.033 1.643 1.753 0.1195 -0.1357 -0.0395 + 5303TIP3 H134778 -0.042 1.642 1.812 -0.2237 1.4095 -0.3907 + 5303TIP3 H234779 0.104 1.682 1.805 0.8210 -1.9186 0.4076 + 5304TIP3 OH234780 5.381 5.322 7.888 0.3391 0.2932 0.0531 + 5304TIP3 H134781 5.462 5.370 7.905 -0.3331 0.8849 1.8654 + 5304TIP3 H234782 5.312 5.389 7.896 -0.5327 -0.7245 1.5177 + 5305TIP3 OH234783 2.582 1.203 1.259 0.0178 -0.3060 0.6428 + 5305TIP3 H134784 2.584 1.117 1.218 0.5719 -0.1813 0.4045 + 5305TIP3 H234785 2.518 1.194 1.330 -0.0326 -0.8715 0.5298 + 5306TIP3 OH234786 3.948 3.638 0.219 0.3525 -0.5100 -0.1825 + 5306TIP3 H134787 3.955 3.705 0.286 1.1176 0.2144 -0.9624 + 5306TIP3 H234788 3.901 3.566 0.261 -0.9413 0.7054 0.5171 + 5307TIP3 OH234789 1.675 2.458 1.374 -0.0640 0.4349 -0.9255 + 5307TIP3 H134790 1.602 2.425 1.427 -0.1839 1.4404 -0.4463 + 5307TIP3 H234791 1.633 2.496 1.296 -0.0798 1.2283 -0.5368 + 5308TIP3 OH234792 3.127 4.803 9.472 0.1844 0.6903 -0.2048 + 5308TIP3 H134793 3.177 4.764 9.544 0.4114 0.5509 -0.4321 + 5308TIP3 H234794 3.063 4.736 9.448 -0.3934 1.0331 0.3629 + 5309TIP3 OH234795 0.888 0.983 8.239 -0.6409 0.6710 -0.3130 + 5309TIP3 H134796 0.802 0.948 8.216 -0.3924 0.1314 -0.4522 + 5309TIP3 H234797 0.871 1.046 8.309 -1.0081 -0.4493 0.6344 + 5310TIP3 OH234798 6.282 1.592 0.575 0.5375 0.3432 -0.0940 + 5310TIP3 H134799 6.345 1.618 0.643 -1.0852 -0.1444 1.6631 + 5310TIP3 H234800 6.331 1.602 0.493 2.7575 0.3982 1.1496 + 5311TIP3 OH234801 2.678 3.371 2.419 0.2293 0.3271 0.1179 + 5311TIP3 H134802 2.750 3.434 2.420 -0.3229 1.0722 -1.7476 + 5311TIP3 H234803 2.642 3.374 2.508 1.8728 0.6511 0.8057 + 5312TIP3 OH234804 3.779 1.594 7.677 -0.1875 -0.0225 -0.0883 + 5312TIP3 H134805 3.697 1.632 7.709 -1.1757 -0.3468 -2.0315 + 5312TIP3 H234806 3.751 1.517 7.627 1.6009 -2.3681 2.2136 + 5313TIP3 OH234807 3.643 4.525 0.759 -0.2135 -0.8219 -0.4410 + 5313TIP3 H134808 3.651 4.449 0.816 -1.7117 0.7535 2.0533 + 5313TIP3 H234809 3.727 4.570 0.766 0.3388 -1.6962 -1.1863 + 5314TIP3 OH234810 1.048 5.925 1.344 -0.0912 0.1809 0.6432 + 5314TIP3 H134811 0.989 5.974 1.287 -0.3929 -0.9586 -0.0617 + 5314TIP3 H234812 0.995 5.854 1.380 0.8850 -1.1330 -0.3475 + 5315TIP3 OH234813 6.315 0.836 9.765 0.3026 0.2776 0.2306 + 5315TIP3 H134814 6.327 0.811 9.673 0.6422 -0.7934 0.5614 + 5315TIP3 H234815 6.257 0.912 9.761 -0.1139 -0.0761 -0.8406 + 5316TIP3 OH234816 4.101 6.258 1.281 0.2859 -0.3851 0.0845 + 5316TIP3 H134817 4.021 6.214 1.253 -0.1450 0.0393 0.6302 + 5316TIP3 H234818 4.073 6.317 1.351 1.0130 0.0478 0.0229 + 5317TIP3 OH234819 1.492 4.974 7.526 -0.5385 -0.0156 -0.5062 + 5317TIP3 H134820 1.538 4.914 7.468 1.0630 0.4456 0.2220 + 5317TIP3 H234821 1.427 5.017 7.471 0.6317 0.0913 -1.8478 + 5318TIP3 OH234822 1.324 3.336 1.203 -0.3741 -0.1640 -0.1403 + 5318TIP3 H134823 1.318 3.381 1.288 0.3263 1.0233 -0.6972 + 5318TIP3 H234824 1.415 3.307 1.198 -0.2795 0.2048 -0.6853 + 5319TIP3 OH234825 3.166 5.870 8.649 0.1733 -0.2654 -0.1132 + 5319TIP3 H134826 3.108 5.834 8.716 0.3720 0.0993 0.2576 + 5319TIP3 H234827 3.250 5.828 8.664 0.1031 -0.5228 -0.4240 + 5320TIP3 OH234828 5.921 3.652 7.731 0.3876 -0.3307 -0.1346 + 5320TIP3 H134829 5.863 3.612 7.795 0.7958 -0.1675 0.3473 + 5320TIP3 H234830 5.959 3.579 7.683 -1.6753 -0.4037 -1.8075 + 5321TIP3 OH234831 4.376 2.328 9.040 -0.4047 0.7473 0.2519 + 5321TIP3 H134832 4.327 2.296 8.964 -0.0077 -0.6998 0.5894 + 5321TIP3 H234833 4.331 2.410 9.064 -0.6130 1.1693 -1.4446 + 5322TIP3 OH234834 1.126 4.151 7.567 0.0776 0.1597 -0.3524 + 5322TIP3 H134835 1.154 4.065 7.537 -0.8013 0.3758 -1.8997 + 5322TIP3 H234836 1.056 4.133 7.630 -0.3905 -0.2666 -0.9826 + 5323TIP3 OH234837 0.646 1.614 1.521 -0.2260 -0.2438 0.5314 + 5323TIP3 H134838 0.575 1.659 1.475 1.0743 1.5926 0.1923 + 5323TIP3 H234839 0.654 1.529 1.476 -1.6132 -0.1233 0.0226 + 5324TIP3 OH234840 4.236 4.459 2.354 -0.3658 -0.3319 0.3708 + 5324TIP3 H134841 4.249 4.462 2.260 -0.8468 -1.8324 0.2296 + 5324TIP3 H234842 4.183 4.536 2.374 0.8215 0.7166 -0.3712 + 5325TIP3 OH234843 1.224 2.674 6.903 -0.3260 0.0758 0.7703 + 5325TIP3 H134844 1.274 2.750 6.874 -0.1433 0.6613 2.4729 + 5325TIP3 H234845 1.286 2.601 6.897 0.8815 0.8149 2.9810 + 5326TIP3 OH234846 4.326 6.422 1.256 0.6431 -0.7950 -0.6806 + 5326TIP3 H134847 4.274 6.476 1.196 0.7991 -2.1395 -2.0782 + 5326TIP3 H234848 4.269 6.349 1.278 1.0172 -0.9171 -0.0866 + 5327TIP3 OH234849 6.367 2.814 8.801 -0.1087 0.5321 0.0587 + 5327TIP3 H134850 6.463 2.824 8.801 -0.0839 0.3472 0.8538 + 5327TIP3 H234851 6.338 2.860 8.880 -0.4272 -1.6181 1.2764 + 5328TIP3 OH234852 3.618 0.532 6.546 0.1528 -0.2016 0.6055 + 5328TIP3 H134853 3.534 0.487 6.545 -0.6609 1.2303 -1.5047 + 5328TIP3 H234854 3.681 0.466 6.518 -0.8186 -0.4367 -1.1822 + 5329TIP3 OH234855 1.265 6.081 9.251 0.2688 0.1559 0.4976 + 5329TIP3 H134856 1.212 6.075 9.172 0.9989 0.1461 -0.0003 + 5329TIP3 H234857 1.223 6.149 9.304 0.4939 1.0792 -0.4679 + 5330TIP3 OH234858 2.353 1.298 8.220 0.3833 0.1531 -0.1823 + 5330TIP3 H134859 2.427 1.278 8.163 1.0496 1.2589 0.2693 + 5330TIP3 H234860 2.384 1.279 8.309 -0.6604 -1.5947 -0.1421 + 5331TIP3 OH234861 6.600 3.771 7.751 -0.6310 0.2126 -0.2656 + 5331TIP3 H134862 6.525 3.799 7.698 -0.4187 2.1621 0.4018 + 5331TIP3 H234863 6.638 3.698 7.701 -2.6055 -0.4535 -0.8994 + 5332TIP3 OH234864 5.074 3.129 1.136 -0.0283 0.3054 -1.0072 + 5332TIP3 H134865 5.103 3.219 1.150 1.5814 -0.3494 0.1822 + 5332TIP3 H234866 5.150 3.084 1.100 0.4678 -1.4034 1.8995 + 5333TIP3 OH234867 4.085 6.202 0.761 -0.1642 0.1748 -0.1259 + 5333TIP3 H134868 4.139 6.157 0.697 -2.6185 -0.9490 -1.5652 + 5333TIP3 H234869 4.118 6.173 0.846 0.0283 -2.2975 -0.9901 + 5334TIP3 OH234870 5.913 4.421 0.495 -0.3082 -0.5861 0.1840 + 5334TIP3 H134871 5.876 4.438 0.409 -1.9573 3.2499 1.4361 + 5334TIP3 H234872 6.007 4.437 0.484 -0.4173 -0.6864 -0.9994 + 5335TIP3 OH234873 3.670 2.316 8.235 -0.1899 0.0758 0.5104 + 5335TIP3 H134874 3.626 2.274 8.161 -0.9193 0.1821 0.8759 + 5335TIP3 H234875 3.643 2.408 8.229 -0.4410 0.0382 1.0427 + 5336TIP3 OH234876 1.071 3.180 9.533 -0.5826 1.0504 0.8182 + 5336TIP3 H134877 1.160 3.209 9.514 0.2170 -1.0653 1.0601 + 5336TIP3 H234878 1.082 3.097 9.579 -2.6985 -0.1506 -0.6678 + 5337TIP3 OH234879 2.431 5.658 0.519 0.4114 0.4005 -0.6430 + 5337TIP3 H134880 2.447 5.751 0.538 1.5881 0.5711 -2.1970 + 5337TIP3 H234881 2.350 5.658 0.468 0.7171 0.6697 -1.1456 + 5338TIP3 OH234882 1.582 1.376 2.657 0.5023 0.0095 -0.1041 + 5338TIP3 H134883 1.596 1.429 2.579 1.7072 -1.1002 -0.6938 + 5338TIP3 H234884 1.526 1.304 2.628 1.7976 -0.9883 -0.2759 + 5339TIP3 OH234885 3.698 3.794 1.831 0.2192 -0.0728 -0.4412 + 5339TIP3 H134886 3.721 3.864 1.892 -0.5718 -0.1518 -0.0426 + 5339TIP3 H234887 3.626 3.747 1.874 0.8840 -1.2763 -0.5918 + 5340TIP3 OH234888 2.874 4.489 0.126 0.3102 0.0805 0.1042 + 5340TIP3 H134889 2.942 4.486 0.059 0.8750 -1.1765 0.6964 + 5340TIP3 H234890 2.833 4.403 0.122 -1.5478 0.9535 -0.5093 + 5341TIP3 OH234891 4.713 5.649 9.377 -0.0193 -0.1257 0.0226 + 5341TIP3 H134892 4.729 5.560 9.347 -0.3179 0.2291 -1.2286 + 5341TIP3 H234893 4.797 5.677 9.414 0.9572 0.0358 -2.1534 + 5342TIP3 OH234894 4.886 6.573 9.755 -0.2620 -0.1586 0.3195 + 5342TIP3 H134895 4.853 6.659 9.728 0.0099 -0.4491 -0.9862 + 5342TIP3 H234896 4.981 6.581 9.750 -0.2447 -0.6845 -0.3011 + 5343TIP3 OH234897 1.812 0.507 1.563 -0.6265 -0.4940 0.0251 + 5343TIP3 H134898 1.732 0.461 1.537 -1.6772 0.7424 0.9182 + 5343TIP3 H234899 1.856 0.447 1.623 -0.1455 -1.7641 -1.5558 + 5344TIP3 OH234900 0.360 1.433 9.682 0.2500 0.1309 0.4777 + 5344TIP3 H134901 0.278 1.384 9.684 0.9588 -1.2412 -1.3251 + 5344TIP3 H234902 0.414 1.388 9.617 1.8424 1.9598 0.4237 + 5345TIP3 OH234903 3.908 2.786 0.087 0.0065 0.1139 0.3264 + 5345TIP3 H134904 3.861 2.738 0.019 0.0911 0.0150 0.3368 + 5345TIP3 H234905 3.869 2.756 0.169 -0.6815 0.8686 0.2849 + 5346TIP3 OH234906 5.537 3.551 9.592 0.1247 -0.2495 -0.0984 + 5346TIP3 H134907 5.446 3.571 9.568 -0.2428 -1.5615 0.1296 + 5346TIP3 H234908 5.534 3.462 9.625 0.6964 1.1543 4.3344 + 5347TIP3 OH234909 1.739 4.899 0.766 -0.0880 0.0286 0.2285 + 5347TIP3 H134910 1.738 4.966 0.697 -0.1182 1.9223 1.9534 + 5347TIP3 H234911 1.678 4.932 0.832 1.3491 -0.6996 2.0203 + 5348TIP3 OH234912 4.848 0.396 2.680 -0.3855 -0.5099 0.3349 + 5348TIP3 H134913 4.872 0.347 2.759 0.8956 -2.0128 -0.9153 + 5348TIP3 H234914 4.911 0.468 2.677 -0.5069 -0.3817 0.7251 + 5349TIP3 OH234915 3.034 1.091 1.871 -0.3310 0.1280 -0.3326 + 5349TIP3 H134916 3.021 0.997 1.885 -0.0485 0.0682 -0.4489 + 5349TIP3 H234917 3.093 1.095 1.796 -0.7951 0.4140 -0.6831 + 5350TIP3 OH234918 0.957 5.281 2.399 0.0381 0.2652 0.2410 + 5350TIP3 H134919 0.912 5.233 2.469 -0.3965 2.1116 1.2810 + 5350TIP3 H234920 0.889 5.296 2.334 -0.6767 2.1787 1.3601 + 5351TIP3 OH234921 0.297 6.429 0.418 -0.2509 0.5884 -0.0774 + 5351TIP3 H134922 0.284 6.344 0.377 2.4389 0.6965 -1.3545 + 5351TIP3 H234923 0.298 6.411 0.512 -6.2864 0.2954 0.3041 + 5352TIP3 OH234924 4.345 0.810 2.836 0.3039 -0.1680 0.2555 + 5352TIP3 H134925 4.350 0.794 2.930 -3.3043 -1.3365 0.3617 + 5352TIP3 H234926 4.411 0.751 2.799 0.4063 -1.1762 1.9191 + 5353TIP3 OH234927 3.441 4.684 2.094 -0.3493 -0.1250 -0.3769 + 5353TIP3 H134928 3.367 4.696 2.153 -0.6225 -4.0303 0.3030 + 5353TIP3 H234929 3.510 4.739 2.131 -1.9571 1.2818 0.6889 + 5354TIP3 OH234930 4.395 6.332 6.983 0.0820 -0.4956 -0.2353 + 5354TIP3 H134931 4.426 6.414 7.022 -0.2705 0.4393 -1.8316 + 5354TIP3 H234932 4.300 6.342 6.978 -0.1313 -1.6876 1.0095 + 5355TIP3 OH234933 0.406 5.908 8.767 -0.1630 0.1555 0.3175 + 5355TIP3 H134934 0.396 5.977 8.833 -1.3336 0.0028 0.3138 + 5355TIP3 H234935 0.360 5.833 8.804 1.0037 -0.5998 0.2668 + 5356TIP3 OH234936 4.590 2.930 7.736 -0.8428 -0.4609 0.2584 + 5356TIP3 H134937 4.519 2.867 7.730 -2.3759 1.1587 0.5299 + 5356TIP3 H234938 4.594 2.954 7.829 -1.5968 1.2075 -0.0977 + 5357TIP3 OH234939 3.112 3.637 2.666 0.4169 -0.0538 -1.0592 + 5357TIP3 H134940 3.049 3.588 2.718 0.0641 0.3114 -1.1362 + 5357TIP3 H234941 3.193 3.632 2.716 -0.1085 0.9561 -0.0621 + 5358TIP3 OH234942 5.476 3.824 9.059 -0.1196 -0.1873 -0.1204 + 5358TIP3 H134943 5.408 3.807 8.993 -1.6847 -0.0468 1.4036 + 5358TIP3 H234944 5.458 3.912 9.090 1.2022 0.1181 -0.1352 + 5359TIP3 OH234945 0.457 0.478 9.042 0.1419 -0.3609 -0.1815 + 5359TIP3 H134946 0.492 0.480 8.953 -0.1913 1.1858 -0.3009 + 5359TIP3 H234947 0.377 0.425 9.035 1.2651 -2.1122 -0.3220 + 5360TIP3 OH234948 2.683 5.080 2.707 -0.5035 0.8317 -0.0976 + 5360TIP3 H134949 2.634 5.157 2.735 -2.9040 -0.9233 0.9113 + 5360TIP3 H234950 2.730 5.051 2.785 -1.3639 0.0699 0.1554 + 5361TIP3 OH234951 4.253 6.540 7.278 0.1260 -0.0932 0.0312 + 5361TIP3 H134952 4.189 6.538 7.207 1.5176 -1.1048 -1.2478 + 5361TIP3 H234953 4.307 6.617 7.259 0.8458 -0.6813 -0.3483 + 5362TIP3 OH234954 2.584 4.723 1.849 -0.1189 0.0029 -0.7681 + 5362TIP3 H134955 2.655 4.757 1.795 1.2391 -1.0856 0.2415 + 5362TIP3 H234956 2.584 4.780 1.926 -0.5777 0.2150 -0.9263 + 5363TIP3 OH234957 1.662 0.254 1.547 0.3055 -0.0757 0.3598 + 5363TIP3 H134958 1.622 0.283 1.630 0.6266 -1.3959 0.9985 + 5363TIP3 H234959 1.712 0.177 1.571 1.8503 0.5394 -0.7608 + 5364TIP3 OH234960 3.963 2.024 0.547 0.1278 0.5965 0.5799 + 5364TIP3 H134961 3.994 1.934 0.555 -1.0975 0.1185 0.1831 + 5364TIP3 H234962 3.905 2.037 0.623 -1.3935 0.3063 -0.4816 + 5365TIP3 OH234963 2.298 5.662 8.791 0.2772 0.2668 0.1641 + 5365TIP3 H134964 2.253 5.661 8.875 1.1494 0.5316 0.6431 + 5365TIP3 H234965 2.234 5.628 8.729 -0.1710 -0.5217 1.0381 + 5366TIP3 OH234966 5.522 1.917 7.214 -0.2721 0.0380 0.0034 + 5366TIP3 H134967 5.448 1.967 7.179 -1.1517 -1.0919 0.2025 + 5366TIP3 H234968 5.522 1.835 7.164 1.2911 0.2916 -0.4795 + 5367TIP3 OH234969 1.447 4.071 9.398 0.0458 -0.3203 0.3448 + 5367TIP3 H134970 1.385 4.101 9.331 -0.6425 -0.8040 0.7546 + 5367TIP3 H234971 1.451 4.143 9.462 -0.6637 -0.5908 0.6979 + 5368TIP3 OH234972 6.134 5.987 2.845 0.4158 0.7871 -0.5896 + 5368TIP3 H134973 6.041 6.011 2.837 0.9885 3.0872 -1.0411 + 5368TIP3 H234974 6.135 5.918 2.912 -1.7717 -0.5899 -1.8464 + 5369TIP3 OH234975 6.327 0.523 1.322 0.1516 -0.0705 0.5102 + 5369TIP3 H134976 6.269 0.494 1.392 -0.1215 0.5192 0.5369 + 5369TIP3 H234977 6.404 0.466 1.330 -0.9400 -1.7426 -0.3630 + 5370TIP3 OH234978 6.557 5.567 1.619 0.0013 -0.4375 -0.3204 + 5370TIP3 H134979 6.591 5.548 1.707 -0.6609 -1.0605 -0.2009 + 5370TIP3 H234980 6.466 5.540 1.621 0.4837 -2.4704 -1.8345 + 5371TIP3 OH234981 1.336 1.160 0.741 -0.4852 0.2767 -0.2008 + 5371TIP3 H134982 1.305 1.071 0.761 -1.5625 0.2649 -1.7806 + 5371TIP3 H234983 1.346 1.161 0.646 1.5346 1.2350 -0.0244 + 5372TIP3 OH234984 2.087 2.764 8.068 -0.3205 -0.2268 -0.1242 + 5372TIP3 H134985 2.151 2.827 8.034 0.3315 -0.4825 0.6135 + 5372TIP3 H234986 2.139 2.696 8.110 -1.0734 -0.0209 1.2233 + 5373TIP3 OH234987 3.951 2.248 8.687 0.2709 -0.6549 0.2588 + 5373TIP3 H134988 3.874 2.257 8.744 -0.4521 -1.1887 -0.6023 + 5373TIP3 H234989 3.927 2.293 8.606 0.7391 -1.1044 -0.1359 + 5374TIP3 OH234990 3.504 0.335 1.090 0.0424 0.0207 -0.2463 + 5374TIP3 H134991 3.420 0.372 1.116 0.1307 -0.5786 0.9612 + 5374TIP3 H234992 3.483 0.277 1.017 -1.1884 -2.7038 2.1043 + 5375TIP3 OH234993 4.154 4.342 8.642 -0.2012 0.0891 0.0505 + 5375TIP3 H134994 4.063 4.329 8.671 -0.3194 2.1797 0.7916 + 5375TIP3 H234995 4.163 4.437 8.636 2.5537 0.0754 2.0548 + 5376TIP3 OH234996 1.412 6.303 9.160 -0.2360 -0.0465 0.0893 + 5376TIP3 H134997 1.391 6.212 9.179 1.6441 -0.2375 1.5308 + 5376TIP3 H234998 1.343 6.354 9.203 0.1077 -0.7298 1.4893 + 5377TIP3 OH234999 4.625 4.771 2.139 0.4533 0.0366 -0.3415 + 5377TIP3 H135000 4.574 4.851 2.126 -2.8927 -1.1452 3.4604 + 5377TIP3 H235001 4.650 4.773 2.231 2.3011 -2.2522 -0.6946 + 5378TIP3 OH235002 5.607 3.501 1.109 0.2405 0.4479 -0.4697 + 5378TIP3 H135003 5.672 3.442 1.149 0.5913 1.5366 0.6246 + 5378TIP3 H235004 5.645 3.524 1.024 -0.1923 -1.3584 -1.2015 + 5379TIP3 OH235005 0.937 4.123 9.169 -0.5878 -0.0435 0.0250 + 5379TIP3 H135006 0.908 4.209 9.139 1.2273 0.3595 -0.7360 + 5379TIP3 H235007 0.939 4.069 9.090 1.5625 0.2405 -0.1889 + 5380TIP3 OH235008 6.357 1.666 1.865 0.1696 -0.0065 -0.1148 + 5380TIP3 H135009 6.324 1.659 1.955 -1.7913 -1.0248 -0.8568 + 5380TIP3 H235010 6.387 1.578 1.843 0.1853 0.1215 -0.6218 + 5381TIP3 OH235011 1.935 3.515 8.893 0.7095 0.1624 0.2397 + 5381TIP3 H135012 1.975 3.584 8.840 1.2915 -1.2688 -1.2694 + 5381TIP3 H235013 1.844 3.542 8.903 1.1336 1.5948 0.4928 + 5382TIP3 OH235014 5.243 4.552 8.315 -0.4620 0.2374 -0.5336 + 5382TIP3 H135015 5.200 4.470 8.294 -2.2179 1.2787 -1.1771 + 5382TIP3 H235016 5.197 4.585 8.392 -0.8625 1.3801 -1.2341 + 5383TIP3 OH235017 4.724 4.903 6.872 0.0210 -0.3151 -0.5643 + 5383TIP3 H135018 4.703 4.947 6.954 0.7740 0.4696 -0.7806 + 5383TIP3 H235019 4.711 4.970 6.805 -0.5862 -0.9496 -1.0998 + 5384TIP3 OH235020 5.242 2.869 9.080 -0.1707 -0.2521 0.3573 + 5384TIP3 H135021 5.316 2.888 9.022 0.4903 0.4616 1.3907 + 5384TIP3 H235022 5.219 2.779 9.061 -0.1628 0.0450 -1.2135 + 5385TIP3 OH235023 0.450 5.148 7.224 0.0463 0.5869 -0.4572 + 5385TIP3 H135024 0.466 5.227 7.275 0.1289 0.4511 -0.2710 + 5385TIP3 H235025 0.514 5.150 7.154 -0.2005 0.8786 -0.6766 + 5386TIP3 OH235026 0.209 1.683 9.242 0.6342 -1.0754 -0.2970 + 5386TIP3 H135027 0.268 1.756 9.226 -2.3295 1.1235 -2.0707 + 5386TIP3 H235028 0.156 1.710 9.317 -0.6719 -1.1986 -1.1313 + 5387TIP3 OH235029 2.416 2.247 2.348 0.4582 0.1473 -0.2199 + 5387TIP3 H135030 2.406 2.326 2.402 1.1604 -0.3594 0.6815 + 5387TIP3 H235031 2.509 2.245 2.326 0.5277 -0.6457 0.1267 + 5388TIP3 OH235032 1.823 2.698 1.447 0.7262 -0.3665 -0.0915 + 5388TIP3 H135033 1.764 2.623 1.445 -2.2527 1.8053 0.2507 + 5388TIP3 H235034 1.839 2.718 1.354 -0.7998 0.2224 -0.2561 + 5389TIP3 OH235035 4.212 6.581 1.069 -0.0176 0.1109 -0.2460 + 5389TIP3 H135036 4.257 6.577 0.985 0.0996 -2.9458 -0.1397 + 5389TIP3 H235037 4.196 6.675 1.083 3.2948 1.0632 -1.8385 + 5390TIP3 OH235038 2.999 4.753 7.761 -0.1959 0.5090 0.0953 + 5390TIP3 H135039 3.040 4.697 7.695 -0.7416 1.3598 -1.0068 + 5390TIP3 H235040 2.989 4.697 7.838 1.6452 -0.1327 -0.0945 + 5391TIP3 OH235041 4.690 5.551 7.885 0.9152 -0.4999 -0.5667 + 5391TIP3 H135042 4.705 5.592 7.970 1.9986 0.7818 -1.3359 + 5391TIP3 H235043 4.749 5.476 7.883 0.2860 -1.0301 0.1130 + 5392TIP3 OH235044 2.091 0.236 2.015 0.0442 0.3400 0.2763 + 5392TIP3 H135045 2.070 0.234 2.108 1.9514 -0.3746 0.7332 + 5392TIP3 H235046 2.162 0.300 2.007 0.3938 -0.1244 -0.5527 + 5393TIP3 OH235047 0.289 5.394 8.453 0.4882 0.1793 -0.2841 + 5393TIP3 H135048 0.295 5.465 8.516 -0.7520 0.0375 0.0182 + 5393TIP3 H235049 0.195 5.380 8.440 0.5911 -2.7370 1.2221 + 5394TIP3 OH235050 0.867 0.360 2.297 0.2762 0.5258 -0.0729 + 5394TIP3 H135051 0.849 0.266 2.292 -1.0838 0.5718 2.4273 + 5394TIP3 H235052 0.791 0.397 2.342 2.5974 2.1655 2.8098 + 5395TIP3 OH235053 0.171 4.223 1.007 -0.1186 -0.4023 0.0314 + 5395TIP3 H135054 0.225 4.300 1.023 -2.6764 1.4048 0.7092 + 5395TIP3 H235055 0.171 4.175 1.091 -0.9652 0.5762 0.6148 + 5396TIP3 OH235056 0.281 4.962 8.519 0.3713 0.3747 0.0408 + 5396TIP3 H135057 0.285 4.988 8.611 -0.9844 3.2604 -0.5970 + 5396TIP3 H235058 0.189 4.974 8.495 0.7561 0.0229 -1.7742 + 5397TIP3 OH235059 5.713 5.502 0.003 -0.0380 0.0362 -0.1698 + 5397TIP3 H135060 5.723 5.448 0.082 -4.7583 -0.3543 0.4180 + 5397TIP3 H235061 5.751 5.449 -0.067 0.8349 -1.3125 1.2430 + 5398TIP3 OH235062 1.372 2.390 1.009 0.0466 0.5160 -0.4027 + 5398TIP3 H135063 1.283 2.421 0.994 0.2667 2.5839 2.0201 + 5398TIP3 H235064 1.365 2.328 1.081 0.6461 1.4711 0.5061 + 5399TIP3 OH235065 1.730 4.691 1.029 -0.6225 0.2042 -0.2966 + 5399TIP3 H135066 1.752 4.627 0.961 0.2590 -0.5096 0.6281 + 5399TIP3 H235067 1.807 4.747 1.034 -1.1294 0.9444 -0.6362 + 5400TIP3 OH235068 1.701 6.015 7.700 -0.3625 -0.4566 -0.4948 + 5400TIP3 H135069 1.727 6.061 7.780 1.0669 2.2792 -2.3641 + 5400TIP3 H235070 1.762 5.942 7.693 0.7858 0.4369 -0.0452 + 5401TIP3 OH235071 5.881 3.707 1.319 0.3857 -0.1401 0.0412 + 5401TIP3 H135072 5.902 3.620 1.283 1.4702 0.4489 -0.8196 + 5401TIP3 H235073 5.786 3.714 1.310 0.0603 -1.8420 1.5620 + 5402TIP3 OH235074 1.287 3.748 6.552 -0.3154 -0.1474 -0.2759 + 5402TIP3 H135075 1.280 3.838 6.583 -0.6836 -0.4225 0.4837 + 5402TIP3 H235076 1.322 3.755 6.463 -1.0922 0.7797 -0.5227 + 5403TIP3 OH235077 2.579 3.943 0.924 -0.0242 -0.4642 0.0717 + 5403TIP3 H135078 2.637 3.924 0.997 0.9851 -0.3316 -0.6674 + 5403TIP3 H235079 2.638 3.961 0.850 -1.0029 -0.7753 -0.8227 + 5404TIP3 OH235080 5.411 0.998 9.977 0.1102 0.1309 0.7922 + 5404TIP3 H135081 5.375 1.069 10.030 -2.2285 -0.1554 -0.2897 + 5404TIP3 H235082 5.412 0.923 10.036 -1.1069 0.1583 0.8782 + 5405TIP3 OH235083 6.237 3.536 1.619 -0.0922 -0.5064 0.0386 + 5405TIP3 H135084 6.305 3.602 1.632 0.3491 -0.9165 -0.1223 + 5405TIP3 H235085 6.264 3.463 1.675 -0.9715 -0.2692 0.7817 + 5406TIP3 OH235086 2.980 5.708 9.511 0.4555 -0.0597 -0.0915 + 5406TIP3 H135087 3.010 5.624 9.475 0.6255 0.1147 -0.3592 + 5406TIP3 H235088 3.049 5.770 9.488 -0.2812 0.4213 -1.0447 + 5407TIP3 OH235089 0.908 4.081 6.964 0.3029 0.6089 -0.0161 + 5407TIP3 H135090 0.812 4.082 6.965 0.2413 0.9396 -1.9251 + 5407TIP3 H235091 0.932 4.170 6.939 0.9355 -0.2838 -2.9438 + 5408TIP3 OH235092 5.799 5.163 7.765 -0.0349 0.3097 0.1550 + 5408TIP3 H135093 5.728 5.141 7.705 -1.1822 -0.2360 1.6621 + 5408TIP3 H235094 5.821 5.080 7.808 1.2431 0.5526 0.0205 + 5409TIP3 OH235095 2.048 0.546 1.352 0.3286 0.4391 -0.1789 + 5409TIP3 H135096 2.128 0.576 1.308 -0.5898 2.8313 -0.3645 + 5409TIP3 H235097 1.977 0.592 1.307 -1.0463 -0.5463 0.9004 + 5410TIP3 OH235098 5.645 6.206 1.797 -0.5345 0.4722 -0.2274 + 5410TIP3 H135099 5.582 6.242 1.860 0.3177 0.8588 0.4292 + 5410TIP3 H235100 5.638 6.111 1.808 -1.6651 0.4701 -0.8376 + 5411TIP3 OH235101 1.377 6.374 1.801 0.0199 0.2227 0.0219 + 5411TIP3 H135102 1.297 6.351 1.850 -0.3378 1.2958 -0.0195 + 5411TIP3 H235103 1.439 6.401 1.869 -0.9777 3.1962 -0.1198 + 5412TIP3 OH235104 1.512 5.625 7.633 0.2440 0.2504 0.0303 + 5412TIP3 H135105 1.562 5.681 7.574 0.3061 -0.7166 -0.8672 + 5412TIP3 H235106 1.421 5.637 7.606 0.1538 0.6850 0.5140 + 5413TIP3 OH235107 3.535 6.441 0.678 0.5884 0.2835 0.3851 + 5413TIP3 H135108 3.473 6.376 0.642 0.6133 0.6555 -0.3478 + 5413TIP3 H235109 3.521 6.436 0.772 0.3226 -0.5293 0.3205 + 5414TIP3 OH235110 2.713 1.030 7.312 0.5653 0.6948 0.3068 + 5414TIP3 H135111 2.651 0.965 7.279 -0.3121 0.1893 2.6791 + 5414TIP3 H235112 2.688 1.112 7.268 1.1713 -0.3489 -2.1143 + 5415TIP3 OH235113 0.010 4.128 0.017 -0.1649 -0.3352 0.3139 + 5415TIP3 H135114 0.057 4.134 0.101 0.3444 0.0891 0.0027 + 5415TIP3 H235115 -0.061 4.066 0.034 -0.4219 0.1917 1.2279 + 5416TIP3 OH235116 6.609 6.256 7.320 0.5260 -0.0622 -0.4760 + 5416TIP3 H135117 6.545 6.327 7.314 -0.9158 -1.3878 -1.3751 + 5416TIP3 H235118 6.677 6.280 7.256 0.3743 0.7966 -0.3250 + 5417TIP3 OH235119 1.961 6.512 8.492 0.2265 -0.0242 -0.1799 + 5417TIP3 H135120 1.964 6.436 8.433 0.4867 -1.1294 1.2166 + 5417TIP3 H235121 2.048 6.516 8.530 0.0379 0.6396 0.1961 + 5418TIP3 OH235122 5.370 4.154 9.965 0.0676 -0.5736 0.1423 + 5418TIP3 H135123 5.404 4.136 10.052 -2.3709 0.5820 1.4260 + 5418TIP3 H235124 5.294 4.096 9.956 -0.0002 -0.3357 -1.0269 + 5419TIP3 OH235125 2.063 1.174 9.561 -0.8389 -0.0741 0.2350 + 5419TIP3 H135126 2.041 1.256 9.517 0.8863 1.5005 2.0852 + 5419TIP3 H235127 2.104 1.121 9.493 -0.2491 1.3936 -0.6164 + 5420TIP3 OH235128 3.242 1.856 1.454 -0.7552 -0.2251 0.1612 + 5420TIP3 H135129 3.234 1.949 1.431 0.1566 -0.2631 -0.3343 + 5420TIP3 H235130 3.248 1.855 1.549 1.7955 0.4529 0.0837 + 5421TIP3 OH235131 5.193 1.143 3.021 -0.3131 -0.6829 -0.1137 + 5421TIP3 H135132 5.273 1.193 3.039 -0.3968 -1.1114 1.6993 + 5421TIP3 H235133 5.126 1.185 3.076 -0.4958 -2.4083 1.0552 + 5422TIP3 OH235134 3.945 4.164 1.307 -0.4470 0.2590 0.0103 + 5422TIP3 H135135 4.025 4.217 1.311 -0.6788 0.6029 0.0352 + 5422TIP3 H235136 3.974 4.082 1.267 0.4921 -0.6886 2.4882 + 5423TIP3 OH235137 3.517 2.873 2.385 -0.3479 0.8762 0.7472 + 5423TIP3 H135138 3.594 2.817 2.383 -0.3584 0.8398 -1.1059 + 5423TIP3 H235139 3.445 2.816 2.358 -0.4960 1.5386 -0.3622 + 5424TIP3 OH235140 6.264 6.435 0.355 -0.5667 0.0647 0.2272 + 5424TIP3 H135141 6.232 6.472 0.437 -1.7778 3.2865 -1.5103 + 5424TIP3 H235142 6.359 6.431 0.365 -0.5361 2.1434 1.1869 + 5425TIP3 OH235143 6.421 2.301 9.966 0.5137 0.0266 -0.0824 + 5425TIP3 H135144 6.358 2.230 9.976 -1.0978 0.7823 -3.3764 + 5425TIP3 H235145 6.498 2.273 10.016 -0.9573 -2.8036 0.7927 + 5426TIP3 OH235146 2.573 6.528 3.394 -0.4310 -0.7549 -0.2468 + 5426TIP3 H135147 2.661 6.563 3.406 -0.7040 -0.3123 0.5387 + 5426TIP3 H235148 2.519 6.578 3.455 -1.4882 -0.0339 -1.7152 + 5427TIP3 OH235149 0.627 2.677 9.435 0.3406 0.4219 -0.4824 + 5427TIP3 H135150 0.605 2.715 9.520 0.3065 -2.1991 0.7676 + 5427TIP3 H235151 0.723 2.674 9.434 0.4790 2.8195 -1.7310 + 5428TIP3 OH235152 6.185 6.454 7.571 0.3774 0.1331 0.1429 + 5428TIP3 H135153 6.217 6.367 7.592 1.1388 0.2125 -0.6422 + 5428TIP3 H235154 6.261 6.511 7.583 -0.3067 0.8199 1.4053 + 5429TIP3 OH235155 2.238 0.512 7.221 -0.7284 0.2025 -0.2591 + 5429TIP3 H135156 2.201 0.442 7.274 0.1052 -0.9204 -1.1124 + 5429TIP3 H235157 2.332 0.503 7.231 -0.6043 1.7741 0.3093 + 5430TIP3 OH235158 2.405 4.316 0.906 0.3539 0.1459 -0.3640 + 5430TIP3 H135159 2.413 4.276 0.820 -1.3827 0.3531 -0.6585 + 5430TIP3 H235160 2.350 4.256 0.956 -1.0317 1.3892 -0.3378 + 5431TIP3 OH235161 1.210 6.231 8.592 -0.0328 0.3133 0.1973 + 5431TIP3 H135162 1.139 6.168 8.589 -1.1482 1.5499 -0.6365 + 5431TIP3 H235163 1.263 6.205 8.668 -2.6729 0.7200 2.3188 + 5432TIP3 OH235164 1.962 3.537 0.540 -0.2734 -0.4745 -0.0004 + 5432TIP3 H135165 1.980 3.566 0.451 -2.2834 2.9851 0.5485 + 5432TIP3 H235166 1.870 3.512 0.539 0.1897 -2.3922 0.7318 + 5433TIP3 OH235167 4.892 3.398 8.450 -0.1514 -0.1969 0.0804 + 5433TIP3 H135168 4.900 3.402 8.355 -0.9649 3.2898 0.0065 + 5433TIP3 H235169 4.797 3.401 8.466 0.0058 0.5426 0.9782 + 5434TIP3 OH235170 5.640 3.650 7.238 0.0865 -0.0835 0.1332 + 5434TIP3 H135171 5.663 3.595 7.162 -1.0190 -1.9323 1.0572 + 5434TIP3 H235172 5.671 3.737 7.215 1.7105 -1.0351 -1.5291 + 5435TIP3 OH235173 1.517 3.771 2.666 -0.6087 -0.1924 -0.3044 + 5435TIP3 H135174 1.438 3.718 2.672 0.2065 -1.2902 1.2978 + 5435TIP3 H235175 1.524 3.815 2.751 0.1460 0.4196 -0.6650 + 5436TIP3 OH235176 3.481 5.188 8.005 0.3132 -0.3352 -0.2337 + 5436TIP3 H135177 3.416 5.252 7.978 0.1265 -0.8880 -1.1104 + 5436TIP3 H235178 3.432 5.126 8.059 -0.2977 -1.6935 -2.2486 + 5437TIP3 OH235179 6.401 4.609 8.045 -0.1179 0.1030 0.6361 + 5437TIP3 H135180 6.365 4.578 8.128 -0.1122 -0.5823 0.3943 + 5437TIP3 H235181 6.447 4.532 8.009 0.1763 0.4910 0.1667 + 5438TIP3 OH235182 0.377 2.770 0.679 0.4746 -0.5054 -0.2405 + 5438TIP3 H135183 0.358 2.697 0.620 0.5426 1.3044 -2.6835 + 5438TIP3 H235184 0.458 2.807 0.645 1.6956 -0.5969 2.3489 + 5439TIP3 OH235185 1.214 4.960 1.470 -0.5101 -0.7451 0.1842 + 5439TIP3 H135186 1.139 4.923 1.516 -0.6034 -0.6942 0.0747 + 5439TIP3 H235187 1.275 4.984 1.539 -0.9558 0.0008 0.3226 + 5440TIP3 OH235188 3.077 2.863 9.052 -0.0103 0.5932 -0.7902 + 5440TIP3 H135189 3.014 2.875 8.981 -1.2823 -0.9432 0.0083 + 5440TIP3 H235190 3.023 2.841 9.128 1.3560 1.6163 0.5251 + 5441TIP3 OH235191 6.143 3.693 2.252 0.3329 -0.2718 -0.8039 + 5441TIP3 H135192 6.164 3.636 2.326 0.4367 0.5011 -0.2265 + 5441TIP3 H235193 6.110 3.774 2.293 -0.8080 -0.3026 -1.6229 + 5442TIP3 OH235194 0.871 4.586 2.735 -0.1886 0.2372 0.8799 + 5442TIP3 H135195 0.935 4.653 2.758 0.3315 0.1273 -0.2035 + 5442TIP3 H235196 0.841 4.610 2.647 -0.6830 -0.4331 0.8581 + 5443TIP3 OH235197 3.389 5.678 8.931 -0.0546 -0.3721 -0.5861 + 5443TIP3 H135198 3.405 5.730 8.852 0.4303 0.1429 -0.1585 + 5443TIP3 H235199 3.389 5.587 8.900 2.3549 -0.3386 -0.8608 + 5444TIP3 OH235200 6.545 6.415 1.833 0.0696 -0.3428 0.5153 + 5444TIP3 H135201 6.526 6.489 1.891 -0.8918 -0.6088 0.5625 + 5444TIP3 H235202 6.478 6.350 1.854 -1.0097 -0.0202 -1.6425 + 5445TIP3 OH235203 0.676 2.722 1.466 0.2348 0.1828 0.1472 + 5445TIP3 H135204 0.667 2.667 1.544 1.9165 -0.2788 0.0543 + 5445TIP3 H235205 0.654 2.810 1.496 1.0801 0.0519 1.2206 + 5446TIP3 OH235206 3.901 0.239 1.552 -0.1517 -0.0401 -0.2143 + 5446TIP3 H135207 3.988 0.206 1.529 0.4835 1.8882 -0.8582 + 5446TIP3 H235208 3.845 0.214 1.479 0.2909 0.2478 -0.6577 + 5447TIP3 OH235209 2.324 5.266 7.517 0.5221 0.2957 0.3640 + 5447TIP3 H135210 2.350 5.343 7.467 -1.8907 1.1916 0.3585 + 5447TIP3 H235211 2.369 5.193 7.475 -1.1689 1.0280 -2.9934 + 5448TIP3 OH235212 5.740 0.546 1.866 0.0296 0.1956 -0.5863 + 5448TIP3 H135213 5.787 0.622 1.899 -0.6022 0.9989 -1.4989 + 5448TIP3 H235214 5.808 0.493 1.823 0.6921 -0.4106 1.1001 + 5449TIP3 OH235215 5.134 0.127 9.032 -0.2297 0.8178 -0.3327 + 5449TIP3 H135216 5.055 0.125 9.086 0.1313 0.7382 0.2000 + 5449TIP3 H235217 5.203 0.155 9.092 0.3888 -0.3283 -0.4666 + 5450TIP3 OH235218 4.063 5.316 9.588 0.1429 0.3373 0.4116 + 5450TIP3 H135219 3.986 5.322 9.531 0.3007 -4.2632 -0.6783 + 5450TIP3 H235220 4.106 5.401 9.579 -1.8846 1.2152 -3.3287 + 5451TIP3 OH235221 3.477 0.507 8.096 -0.0919 -0.5082 0.0600 + 5451TIP3 H135222 3.482 0.491 8.002 -1.2304 -0.5244 -0.0066 + 5451TIP3 H235223 3.567 0.496 8.127 0.4039 0.0787 -1.1149 + 5452TIP3 OH235224 3.504 0.159 7.504 0.2749 -0.0298 -0.1798 + 5452TIP3 H135225 3.454 0.147 7.585 2.4963 0.2396 1.3157 + 5452TIP3 H235226 3.551 0.241 7.516 -1.8587 1.8310 -3.2342 + 5453TIP3 OH235227 0.662 0.069 8.457 0.4055 -0.3169 -0.0289 + 5453TIP3 H135228 0.688 0.018 8.380 0.2451 1.1239 -1.0781 + 5453TIP3 H235229 0.567 0.080 8.447 0.6922 1.9003 -0.9740 + 5454TIP3 OH235230 2.181 4.227 2.732 -0.1538 -0.0804 -0.4178 + 5454TIP3 H135231 2.111 4.293 2.732 -0.4430 -0.3745 0.7471 + 5454TIP3 H235232 2.255 4.269 2.774 0.1543 -0.0085 -1.0181 + 5455TIP3 OH235233 1.969 4.934 7.762 0.6911 0.1800 0.1541 + 5455TIP3 H135234 1.943 4.928 7.853 -0.3494 1.7037 -0.0010 + 5455TIP3 H235235 2.003 4.847 7.740 0.1465 -0.4550 1.7312 + 5456TIP3 OH235236 1.181 3.405 8.175 0.0935 0.3868 0.2468 + 5456TIP3 H135237 1.188 3.367 8.087 0.2902 0.9804 0.0007 + 5456TIP3 H235238 1.263 3.379 8.219 0.2789 0.6172 0.0412 + 5457TIP3 OH235239 5.903 0.639 0.100 0.1526 -0.4250 0.1857 + 5457TIP3 H135240 5.914 0.544 0.108 1.3184 -0.2618 0.6238 + 5457TIP3 H235241 5.941 0.660 0.014 0.4387 -0.2803 0.3458 + 5458TIP3 OH235242 2.111 5.738 2.720 -0.3415 -0.6104 0.2108 + 5458TIP3 H135243 2.028 5.786 2.728 -0.0310 0.9154 -3.6507 + 5458TIP3 H235244 2.165 5.773 2.792 -2.8810 -1.6002 2.7850 + 5459TIP3 OH235245 3.169 0.425 3.290 0.1704 -0.2527 0.6336 + 5459TIP3 H135246 3.091 0.468 3.323 -2.0224 -1.9808 -1.8590 + 5459TIP3 H235247 3.226 0.497 3.261 -0.8191 1.0259 1.7757 + 5460TIP3 OH235248 6.541 5.163 1.016 -0.7180 -0.6379 -0.3198 + 5460TIP3 H135249 6.574 5.156 0.926 -1.3658 -2.4332 -0.4632 + 5460TIP3 H235250 6.537 5.073 1.047 -0.9338 -0.0778 1.3746 + 5461TIP3 OH235251 1.699 4.995 8.298 0.1147 -0.4584 -0.2917 + 5461TIP3 H135252 1.649 5.040 8.230 0.2462 -1.6803 -1.2265 + 5461TIP3 H235253 1.643 4.923 8.326 0.8134 -1.0769 -0.4450 + 5462TIP3 OH235254 4.188 5.771 3.021 0.0224 0.2839 0.3716 + 5462TIP3 H135255 4.212 5.772 3.114 2.6855 0.7744 -0.2257 + 5462TIP3 H235256 4.264 5.809 2.977 -0.6942 -0.9796 -2.1272 + 5463TIP3 OH235257 1.414 1.566 1.531 -0.0405 0.0894 0.1472 + 5463TIP3 H135258 1.415 1.661 1.523 -0.8211 0.0110 -1.2131 + 5463TIP3 H235259 1.422 1.535 1.441 0.4621 -1.1387 0.5970 + 5464TIP3 OH235260 4.589 3.757 9.319 0.5927 0.1808 -0.1159 + 5464TIP3 H135261 4.556 3.844 9.345 0.4096 -0.0806 0.5537 + 5464TIP3 H235262 4.544 3.696 9.377 2.2182 -0.1957 0.8097 + 5465TIP3 OH235263 1.985 4.700 2.172 0.1861 0.2487 -0.2596 + 5465TIP3 H135264 2.052 4.644 2.211 0.0109 0.3768 0.2251 + 5465TIP3 H235265 1.976 4.667 2.082 -1.0743 -1.5832 0.4773 + 5466TIP3 OH235266 4.795 3.653 7.726 0.0162 0.1447 -0.3028 + 5466TIP3 H135267 4.800 3.579 7.665 -0.3628 1.0137 -1.4328 + 5466TIP3 H235268 4.703 3.680 7.722 -0.2229 -0.3567 1.3776 + 5467TIP3 OH235269 3.388 1.032 2.084 -0.0970 0.4354 0.0146 + 5467TIP3 H135270 3.475 1.016 2.047 0.2374 -1.3238 1.4179 + 5467TIP3 H235271 3.333 0.963 2.047 -0.8743 1.4460 -0.7417 + 5468TIP3 OH235272 0.011 4.677 0.784 0.2395 -0.6668 -0.1665 + 5468TIP3 H135273 -0.059 4.613 0.797 0.1000 -0.3547 0.6465 + 5468TIP3 H235274 0.085 4.625 0.753 -0.4154 -0.9693 -1.2805 + 5469TIP3 OH235275 0.211 6.693 9.429 0.7826 -0.4409 0.2467 + 5469TIP3 H135276 0.141 6.635 9.457 0.2055 0.6338 1.1289 + 5469TIP3 H235277 0.237 6.740 9.509 1.6106 0.1142 -0.3204 + 5470TIP3 OH235278 3.253 6.496 2.649 0.1270 0.3267 -0.5533 + 5470TIP3 H135279 3.223 6.518 2.737 2.5669 3.3385 -0.3299 + 5470TIP3 H235280 3.300 6.413 2.661 -1.0252 -0.2129 0.5734 + 5471TIP3 OH235281 5.510 0.785 7.741 0.2609 0.7153 0.3845 + 5471TIP3 H135282 5.428 0.763 7.697 1.4033 -0.6123 -1.2322 + 5471TIP3 H235283 5.501 0.747 7.829 -0.4900 -0.2465 -0.0915 + 5472TIP3 OH235284 5.315 2.517 0.914 0.0740 0.2164 -0.2047 + 5472TIP3 H135285 5.299 2.543 1.005 1.5409 0.5313 -0.0073 + 5472TIP3 H235286 5.360 2.433 0.920 -1.5939 -0.7471 -0.7306 + 5473TIP3 OH235287 5.417 2.629 8.242 -0.2322 -0.0363 -0.1925 + 5473TIP3 H135288 5.507 2.606 8.218 -0.4287 -3.1193 1.5343 + 5473TIP3 H235289 5.421 2.647 8.336 -1.1057 2.0689 -0.5003 + 5474TIP3 OH235290 4.857 2.175 1.462 1.1083 0.0908 0.2771 + 5474TIP3 H135291 4.810 2.148 1.383 1.1540 0.6181 0.0684 + 5474TIP3 H235292 4.948 2.186 1.433 1.4087 -1.0853 0.7132 + 5475TIP3 OH235293 0.015 6.483 0.232 0.1666 -0.2768 -0.5415 + 5475TIP3 H135294 0.078 6.420 0.266 0.6414 0.1421 -0.6295 + 5475TIP3 H235295 0.055 6.514 0.150 0.4353 0.8967 0.0163 + 5476TIP3 OH235296 3.270 2.837 7.235 0.5547 0.0594 -0.0534 + 5476TIP3 H135297 3.236 2.871 7.318 0.9821 0.3615 0.0010 + 5476TIP3 H235298 3.291 2.745 7.255 0.4760 0.0771 0.1205 + 5477TIP3 OH235299 6.339 3.580 8.403 -0.1621 0.1557 0.0901 + 5477TIP3 H135300 6.412 3.559 8.461 -1.3389 0.4733 1.7593 + 5477TIP3 H235301 6.277 3.629 8.458 -1.9042 -0.5896 -1.1038 + 5478TIP3 OH235302 3.161 6.020 1.231 0.4212 0.2023 0.4748 + 5478TIP3 H135303 3.188 5.934 1.263 -0.4292 -0.1126 0.3625 + 5478TIP3 H235304 3.150 6.073 1.310 1.9474 0.5317 0.5012 + 5479TIP3 OH235305 5.185 4.581 2.420 -0.4614 -0.0144 -0.3784 + 5479TIP3 H135306 5.122 4.537 2.363 -1.7413 -0.0020 0.9644 + 5479TIP3 H235307 5.132 4.641 2.473 0.9325 1.3978 -0.4886 + 5480TIP3 OH235308 0.574 3.533 7.309 0.4525 0.3496 0.1813 + 5480TIP3 H135309 0.629 3.464 7.346 0.8646 0.0960 -0.8506 + 5480TIP3 H235310 0.608 3.544 7.220 0.7742 2.2897 0.5116 + 5481TIP3 OH235311 6.338 4.869 8.426 0.4197 0.0466 0.6628 + 5481TIP3 H135312 6.271 4.902 8.366 0.8300 0.8698 0.6331 + 5481TIP3 H235313 6.336 4.774 8.416 -0.2150 0.1154 0.1014 + 5482TIP3 OH235314 4.561 5.462 0.934 0.2394 0.2395 -0.2510 + 5482TIP3 H135315 4.546 5.396 0.867 -0.0077 -0.1537 0.1788 + 5482TIP3 H235316 4.656 5.469 0.941 0.2667 0.8926 -1.2228 + 5483TIP3 OH235317 3.863 0.804 8.569 0.9361 0.6272 -0.1357 + 5483TIP3 H135318 3.844 0.890 8.532 0.1057 1.0865 1.2860 + 5483TIP3 H235319 3.796 0.747 8.534 -0.7128 1.3584 1.6459 + 5484TIP3 OH235320 1.712 5.875 9.507 -0.3341 0.3177 -0.6802 + 5484TIP3 H135321 1.687 5.968 9.500 -0.1694 0.4692 0.5444 + 5484TIP3 H235322 1.762 5.870 9.588 3.3618 -0.0360 -2.7682 + 5485TIP3 OH235323 5.666 0.212 8.294 0.0798 0.5471 0.2838 + 5485TIP3 H135324 5.672 0.124 8.330 1.1780 -0.3065 -1.8402 + 5485TIP3 H235325 5.613 0.260 8.358 0.7139 -1.2190 2.2622 + 5486TIP3 OH235326 1.738 6.621 2.090 0.0207 0.4169 -0.3720 + 5486TIP3 H135327 1.755 6.684 2.019 1.4511 0.7943 0.2714 + 5486TIP3 H235328 1.776 6.662 2.167 1.2349 -1.3598 0.0192 + 5487TIP3 OH235329 3.791 4.443 2.282 -0.0633 0.0787 0.2865 + 5487TIP3 H135330 3.732 4.444 2.357 -0.0302 0.8117 0.3118 + 5487TIP3 H235331 3.815 4.351 2.271 -1.4299 -0.2619 0.0873 + 5488TIP3 OH235332 4.172 4.410 9.751 -0.2001 0.3774 0.6715 + 5488TIP3 H135333 4.181 4.450 9.665 0.8865 -0.1477 0.5280 + 5488TIP3 H235334 4.201 4.320 9.739 0.6935 0.5024 1.7535 + 5489TIP3 OH235335 3.527 3.999 8.736 0.0226 0.0183 0.1685 + 5489TIP3 H135336 3.505 3.950 8.815 -0.3115 1.4351 0.9758 + 5489TIP3 H235337 3.467 4.073 8.735 0.1194 0.1198 -1.3461 + 5490TIP3 OH235338 1.704 4.273 7.049 0.0706 -0.0208 0.5300 + 5490TIP3 H135339 1.793 4.267 7.014 0.2651 1.0228 0.8021 + 5490TIP3 H235340 1.704 4.355 7.097 -1.3573 0.4942 -0.3220 + 5491TIP3 OH235341 0.183 5.408 7.644 0.1985 0.0399 0.1321 + 5491TIP3 H135342 0.219 5.485 7.687 -1.1055 1.6940 -1.5578 + 5491TIP3 H235343 0.257 5.348 7.637 1.3912 1.3230 1.0437 + 5492TIP3 OH235344 3.347 3.870 0.302 -0.1781 -0.7990 0.0496 + 5492TIP3 H135345 3.329 3.959 0.335 2.3496 0.6995 -2.1737 + 5492TIP3 H235346 3.411 3.835 0.363 1.4369 0.3663 -0.8873 + 5493TIP3 OH235347 6.617 4.725 2.358 0.1079 0.0795 -0.4049 + 5493TIP3 H135348 6.548 4.792 2.358 0.9425 0.9597 -0.4614 + 5493TIP3 H235349 6.655 4.730 2.271 1.0216 0.4410 -0.0008 + 5494TIP3 OH235350 4.738 3.663 8.583 0.4825 -0.4525 0.2586 + 5494TIP3 H135351 4.732 3.662 8.487 -0.4468 2.1237 0.2238 + 5494TIP3 H235352 4.680 3.592 8.611 -3.1609 1.7311 -1.0637 + 5495TIP3 OH235353 5.755 0.993 0.428 0.5183 -0.1635 0.5983 + 5495TIP3 H135354 5.702 1.072 0.412 0.2647 -0.5316 -0.4838 + 5495TIP3 H235355 5.748 0.943 0.347 0.8701 -1.1979 1.1876 + 5496TIP3 OH235356 5.287 0.188 7.995 0.5171 -0.4007 -0.2067 + 5496TIP3 H135357 5.382 0.186 7.988 0.6311 0.6858 0.7531 + 5496TIP3 H235358 5.257 0.219 7.909 0.9892 -1.1752 -0.6614 + 5497TIP3 OH235359 4.168 4.017 3.169 -0.7036 -0.1485 0.4194 + 5497TIP3 H135360 4.155 4.079 3.240 -1.0193 0.8279 -0.4709 + 5497TIP3 H235361 4.223 4.062 3.106 1.2884 -1.7396 0.9231 + 5498TIP3 OH235362 0.606 3.086 8.645 -0.0225 0.2722 -0.4721 + 5498TIP3 H135363 0.642 3.168 8.612 2.4991 -0.7150 -0.4022 + 5498TIP3 H235364 0.671 3.055 8.708 -1.5609 -1.1427 0.5215 + 5499TIP3 OH235365 0.360 0.772 1.746 -0.6383 -0.0080 0.4770 + 5499TIP3 H135366 0.368 0.682 1.775 -1.3931 -1.3793 -3.0202 + 5499TIP3 H235367 0.391 0.825 1.820 1.6638 -3.1600 1.9716 + 5500TIP3 OH235368 2.992 6.182 0.326 0.0482 -0.1908 0.8148 + 5500TIP3 H135369 2.987 6.120 0.253 1.0324 0.3005 0.3168 + 5500TIP3 H235370 3.022 6.264 0.287 -1.6144 0.7505 1.3935 + 5501TIP3 OH235371 2.436 1.863 7.510 0.3221 -0.2080 0.2811 + 5501TIP3 H135372 2.395 1.793 7.460 0.9567 -2.0190 2.1463 + 5501TIP3 H235373 2.450 1.825 7.597 -0.6584 2.7280 1.8596 + 5502TIP3 OH235374 6.346 5.521 0.290 -0.0636 0.1805 0.4131 + 5502TIP3 H135375 6.400 5.599 0.279 -0.3071 0.3843 0.6618 + 5502TIP3 H235376 6.387 5.473 0.361 0.0759 0.0898 0.2721 + 5503TIP3 OH235377 3.803 6.035 8.600 -0.5748 0.3180 -0.5794 + 5503TIP3 H135378 3.729 5.976 8.582 -0.0202 -0.2133 -1.1902 + 5503TIP3 H235379 3.787 6.111 8.544 -0.5921 0.1486 -0.8043 + 5504TIP3 OH235380 0.267 4.958 7.654 -0.5568 0.1491 -0.2381 + 5504TIP3 H135381 0.296 4.915 7.574 0.5652 0.0620 0.1950 + 5504TIP3 H235382 0.326 5.032 7.665 -0.3353 -0.1671 0.7992 + 5505TIP3 OH235383 5.649 3.817 9.610 -0.4346 -0.0534 0.2546 + 5505TIP3 H135384 5.577 3.846 9.667 -1.2619 -1.7769 0.1430 + 5505TIP3 H235385 5.625 3.728 9.584 1.3864 -0.3964 -0.4061 + 5506TIP3 OH235386 3.638 2.408 8.722 -0.0734 -0.7238 -0.1250 + 5506TIP3 H135387 3.594 2.348 8.662 0.0541 1.0641 -2.1088 + 5506TIP3 H235388 3.639 2.361 8.806 -0.3041 -3.3137 -1.4637 + 5507TIP3 OH235389 2.096 0.840 7.273 -0.1165 -0.2446 0.3683 + 5507TIP3 H135390 2.125 0.799 7.354 -0.3860 0.1269 0.6523 + 5507TIP3 H235391 2.056 0.769 7.223 0.1993 -0.5084 0.4859 + 5508TIP3 OH235392 4.640 3.934 2.494 0.1238 0.1109 0.7075 + 5508TIP3 H135393 4.558 3.955 2.450 0.3694 -1.1240 -0.4267 + 5508TIP3 H235394 4.651 4.003 2.560 -0.5035 1.7961 -0.8640 + 5509TIP3 OH235395 4.811 3.360 0.762 -0.0993 -0.0272 -0.1905 + 5509TIP3 H135396 4.752 3.357 0.837 -0.1315 0.7121 -0.1785 + 5509TIP3 H235397 4.861 3.441 0.774 2.7101 -1.7813 1.1700 + 5510TIP3 OH235398 5.179 1.253 1.974 0.3643 0.1989 -0.4372 + 5510TIP3 H135399 5.157 1.197 2.049 2.3144 -0.2535 -0.1345 + 5510TIP3 H235400 5.202 1.337 2.014 -1.1358 0.7910 -0.7735 + 5511TIP3 OH235401 4.297 5.827 8.427 -0.3436 0.1473 0.1620 + 5511TIP3 H135402 4.320 5.893 8.493 -0.3714 0.1462 0.1720 + 5511TIP3 H235403 4.252 5.758 8.476 1.2695 -0.7389 0.4746 + 5512TIP3 OH235404 1.864 5.593 9.119 0.0403 -0.4005 0.0674 + 5512TIP3 H135405 1.797 5.661 9.112 -0.4073 -1.0062 -2.8728 + 5512TIP3 H235406 1.836 5.540 9.194 -0.7061 1.4547 1.1613 + 5513TIP3 OH235407 0.390 3.658 8.134 -0.6524 0.5860 0.6422 + 5513TIP3 H135408 0.406 3.650 8.040 -1.7700 1.9259 0.3102 + 5513TIP3 H235409 0.475 3.684 8.171 -0.3786 0.7531 -0.0952 + 5514TIP3 OH235410 5.362 3.307 9.075 0.1153 -0.1650 -0.3123 + 5514TIP3 H135411 5.346 3.287 8.982 -0.8187 -1.9471 0.1743 + 5514TIP3 H235412 5.418 3.384 9.074 -0.8929 0.6075 -2.3370 + 5515TIP3 OH235413 5.405 2.321 9.539 0.5011 0.3995 0.2653 + 5515TIP3 H135414 5.476 2.259 9.554 0.3385 -0.1256 -0.9327 + 5515TIP3 H235415 5.448 2.405 9.524 0.9139 0.0180 -0.7918 + 5516TIP3 OH235416 2.885 1.060 6.966 -0.3953 -0.4881 -0.3543 + 5516TIP3 H135417 2.864 1.117 6.893 -0.6101 -1.5090 -1.1228 + 5516TIP3 H235418 2.807 1.006 6.978 -0.2536 -0.5272 0.4467 + 5517TIP3 OH235419 4.366 5.591 0.265 -0.4550 -0.6358 0.3886 + 5517TIP3 H135420 4.334 5.516 0.217 0.4526 -0.7388 -0.0740 + 5517TIP3 H235421 4.340 5.575 0.356 -2.2341 -0.4041 -0.0435 + 5518TIP3 OH235422 5.941 5.224 2.687 0.1348 -0.5001 -0.3372 + 5518TIP3 H135423 5.882 5.154 2.714 1.7097 -1.9403 -0.4318 + 5518TIP3 H235424 5.897 5.304 2.714 -3.3608 -1.1989 -3.2471 + 5519TIP3 OH235425 6.387 0.436 9.170 0.0943 -0.0718 0.5971 + 5519TIP3 H135426 6.354 0.470 9.253 -0.3235 1.0167 0.0017 + 5519TIP3 H235427 6.357 0.345 9.168 -3.3898 0.9573 -0.1312 + 5520TIP3 OH235428 5.863 1.456 8.788 0.1723 -0.4352 0.3759 + 5520TIP3 H135429 5.856 1.385 8.724 -0.0641 -1.5358 1.5698 + 5520TIP3 H235430 5.896 1.413 8.867 -0.0880 0.7697 1.1647 + 5521TIP3 OH235431 1.503 4.072 8.050 -0.0053 0.0711 -0.0404 + 5521TIP3 H135432 1.503 4.163 8.020 1.1157 0.6409 1.5339 + 5521TIP3 H235433 1.593 4.043 8.040 -0.0083 -0.3212 0.9302 + 5522TIP3 OH235434 0.003 5.620 8.908 -0.2888 -0.0225 -0.3021 + 5522TIP3 H135435 -0.069 5.630 8.970 -0.4491 -1.0330 -0.3086 + 5522TIP3 H235436 -0.034 5.567 8.837 0.6284 -1.0918 -0.0065 + 5523TIP3 OH235437 0.627 0.320 0.861 -0.3849 0.5004 0.0911 + 5523TIP3 H135438 0.633 0.295 0.768 0.8722 -0.6740 0.4523 + 5523TIP3 H235439 0.611 0.238 0.907 0.2207 0.8812 1.0102 + 5524TIP3 OH235440 1.860 5.319 0.244 -0.5557 -0.4243 -0.3970 + 5524TIP3 H135441 1.916 5.289 0.315 -1.0105 -1.2070 -0.3581 + 5524TIP3 H235442 1.919 5.330 0.169 -0.0228 0.6801 0.1501 + 5525TIP3 OH235443 3.242 4.811 1.652 -0.3977 0.9134 -0.7369 + 5525TIP3 H135444 3.199 4.886 1.693 -2.0561 -1.2517 1.8381 + 5525TIP3 H235445 3.195 4.797 1.570 -0.9644 1.8330 -0.5797 + 5526TIP3 OH235446 1.451 2.635 8.435 -0.0413 0.2602 0.2199 + 5526TIP3 H135447 1.358 2.627 8.415 -0.3559 0.3595 1.5923 + 5526TIP3 H235448 1.467 2.729 8.438 -0.3101 0.2830 1.7183 + 5527TIP3 OH235449 4.220 3.445 2.218 0.0854 0.4378 -0.6643 + 5527TIP3 H135450 4.301 3.483 2.185 0.7493 -0.0456 0.3481 + 5527TIP3 H235451 4.170 3.520 2.251 -0.1776 0.8098 -1.8747 + 5528TIP3 OH235452 5.137 6.026 1.491 -0.0998 0.4545 -0.1251 + 5528TIP3 H135453 5.182 6.087 1.550 0.7385 -0.0846 -0.1890 + 5528TIP3 H235454 5.191 5.947 1.493 -1.1037 -0.2518 -0.1363 + 5529TIP3 OH235455 2.369 1.961 1.680 -0.2323 0.2651 -0.2021 + 5529TIP3 H135456 2.328 1.876 1.660 -1.4463 0.4197 1.4290 + 5529TIP3 H235457 2.295 2.022 1.686 0.6376 1.5224 -1.5742 + 5530TIP3 OH235458 0.032 3.189 8.573 -0.4125 0.2473 -0.2575 + 5530TIP3 H135459 0.044 3.271 8.526 0.8218 0.4526 0.3611 + 5530TIP3 H235460 0.077 3.123 8.520 -0.4138 0.1899 -0.1890 + 5531TIP3 OH235461 4.589 4.244 9.222 -0.3509 0.6398 -0.4513 + 5531TIP3 H135462 4.509 4.293 9.241 0.0834 0.8901 0.8597 + 5531TIP3 H235463 4.640 4.301 9.165 0.5197 2.1721 1.7048 + 5532TIP3 OH235464 0.690 2.885 8.468 -0.4170 -0.1238 -0.0838 + 5532TIP3 H135465 0.637 2.928 8.534 -0.8160 1.9921 -1.6739 + 5532TIP3 H235466 0.638 2.810 8.440 -0.7413 -0.3803 1.1478 + 5533TIP3 OH235467 6.290 6.034 2.047 0.2681 -0.0627 -0.7356 + 5533TIP3 H135468 6.381 6.020 2.020 0.1554 1.5800 -2.1022 + 5533TIP3 H235469 6.290 6.019 2.142 2.0304 0.2583 -0.6601 + 5534TIP3 OH235470 3.791 4.544 7.502 0.3501 -0.6234 -0.1005 + 5534TIP3 H135471 3.757 4.501 7.581 1.9350 -0.4685 0.7081 + 5534TIP3 H235472 3.849 4.478 7.463 0.0537 -0.4700 -0.8250 + 5535TIP3 OH235473 0.310 3.604 8.835 0.3852 -0.4984 0.5475 + 5535TIP3 H135474 0.333 3.608 8.742 -0.3078 -0.4630 0.3692 + 5535TIP3 H235475 0.388 3.569 8.878 0.9992 0.2606 0.0678 + 5536TIP3 OH235476 0.199 0.982 9.244 -0.3131 -0.2850 0.1360 + 5536TIP3 H135477 0.268 0.987 9.178 -2.2876 0.2264 -2.0230 + 5536TIP3 H235478 0.201 1.068 9.286 -0.0948 -0.0040 -0.4265 + 5537TIP3 OH235479 6.143 2.886 2.574 0.4064 -0.5396 0.3483 + 5537TIP3 H135480 6.180 2.928 2.651 0.7158 0.2210 -0.2072 + 5537TIP3 H235481 6.082 2.950 2.537 0.3307 -0.8560 -0.0921 + 5538TIP3 OH235482 3.366 6.562 1.786 -0.0795 0.0187 -0.8476 + 5538TIP3 H135483 3.424 6.566 1.710 -0.2786 0.4102 -0.9788 + 5538TIP3 H235484 3.335 6.651 1.798 0.6048 0.1268 0.2064 + 5539TIP3 OH235485 6.543 4.412 8.346 0.4775 0.7570 0.5191 + 5539TIP3 H135486 6.613 4.433 8.408 -0.0005 1.0949 0.9516 + 5539TIP3 H235487 6.546 4.317 8.336 -0.9574 0.3760 2.9112 + 5540TIP3 OH235488 3.210 4.244 1.561 -0.2502 -0.2114 -0.3721 + 5540TIP3 H135489 3.222 4.157 1.522 0.2944 0.6340 -2.2007 + 5540TIP3 H235490 3.292 4.260 1.608 0.0619 -0.2661 -0.8917 + 5541TIP3 OH235491 0.374 0.955 7.992 0.1895 -0.0522 -0.5531 + 5541TIP3 H135492 0.345 0.865 8.010 -0.1396 0.0778 -0.4336 + 5541TIP3 H235493 0.410 0.950 7.903 1.5841 -0.6366 0.0077 + 5542TIP3 OH235494 3.781 2.312 8.470 -0.4488 -0.1805 0.3647 + 5542TIP3 H135495 3.742 2.311 8.383 -0.6789 0.5897 0.4498 + 5542TIP3 H235496 3.707 2.306 8.530 -0.5358 1.9185 0.5374 + 5543TIP3 OH235497 3.082 1.047 8.747 -0.1532 -0.2987 0.2336 + 5543TIP3 H135498 3.158 1.050 8.688 -0.3931 -2.5937 -0.3189 + 5543TIP3 H235499 3.094 0.966 8.796 -2.0199 -0.4981 0.4310 + 5544TIP3 OH235500 2.234 2.200 3.325 -0.3859 -0.0299 -0.3299 + 5544TIP3 H135501 2.159 2.254 3.351 -0.6576 -0.8598 0.7421 + 5544TIP3 H235502 2.220 2.117 3.372 0.1847 -0.9078 -1.6530 + 5545TIP3 OH235503 3.339 1.020 7.468 -0.3947 -0.3830 0.0580 + 5545TIP3 H135504 3.332 1.024 7.373 4.1315 1.5637 -0.5004 + 5545TIP3 H235505 3.339 0.927 7.489 1.1232 -1.0123 -2.2898 + 5546TIP3 OH235506 3.985 2.607 3.163 -0.7473 -0.1534 0.0311 + 5546TIP3 H135507 3.895 2.575 3.161 -1.5101 1.2235 3.6523 + 5546TIP3 H235508 3.978 2.701 3.144 -0.1190 0.0049 0.5316 + 5547TIP3 OH235509 1.690 6.016 0.404 -0.1280 -0.2374 -0.6218 + 5547TIP3 H135510 1.608 6.063 0.388 0.8349 0.9993 -2.3043 + 5547TIP3 H235511 1.724 6.053 0.486 -1.1649 -0.6911 0.0358 + 5548TIP3 OH235512 1.405 3.156 2.660 0.1989 0.0714 -0.0629 + 5548TIP3 H135513 1.439 3.137 2.748 0.1693 0.6173 0.0690 + 5548TIP3 H235514 1.319 3.114 2.659 -0.2718 0.9857 0.5664 + 5549TIP3 OH235515 4.508 3.837 0.054 -0.4038 0.1867 0.0565 + 5549TIP3 H135516 4.529 3.918 0.007 -0.8872 0.1368 -0.2482 + 5549TIP3 H235517 4.412 3.839 0.062 -0.5962 -1.2279 -1.5124 + 5550TIP3 OH235518 2.933 4.151 1.938 0.0460 0.4625 -0.6922 + 5550TIP3 H135519 2.942 4.059 1.913 -0.4682 0.3896 -0.6261 + 5550TIP3 H235520 2.843 4.159 1.969 0.0475 1.0199 -0.8103 + 5551TIP3 OH235521 0.509 6.084 9.190 -0.0928 0.2946 0.3346 + 5551TIP3 H135522 0.485 5.991 9.185 1.1059 0.0192 -0.8691 + 5551TIP3 H235523 0.426 6.131 9.181 -0.8885 -0.6317 2.2210 + 5552TIP3 OH235524 3.087 0.807 0.116 0.0526 0.5020 0.1280 + 5552TIP3 H135525 2.995 0.797 0.094 0.6870 -0.0668 -2.7149 + 5552TIP3 H235526 3.107 0.899 0.098 -0.2286 1.0200 2.2037 + 5553TIP3 OH235527 4.821 4.310 0.049 0.8403 0.3958 0.5697 + 5553TIP3 H135528 4.771 4.357 -0.018 -0.1835 0.7657 1.5742 + 5553TIP3 H235529 4.824 4.369 0.123 0.2647 -0.7700 1.5550 + 5554TIP3 OH235530 6.186 1.645 8.364 0.3227 -0.0873 0.2231 + 5554TIP3 H135531 6.245 1.570 8.374 0.8820 0.3262 0.0989 + 5554TIP3 H235532 6.105 1.617 8.405 0.3651 -0.9438 -0.2460 + 5555TIP3 OH235533 5.113 2.980 8.108 -0.1539 0.0687 0.9444 + 5555TIP3 H135534 5.186 2.920 8.091 -0.4068 0.0780 -0.2409 + 5555TIP3 H235535 5.116 3.043 8.036 -0.5965 0.7979 1.5504 + 5556TIP3 OH235536 0.162 6.066 9.738 -0.0794 0.7001 0.5310 + 5556TIP3 H135537 0.078 6.093 9.700 -0.3529 0.2346 0.7905 + 5556TIP3 H235538 0.227 6.123 9.696 -0.6396 1.8047 1.0958 + 5557TIP3 OH235539 1.935 1.552 3.191 -0.2744 -0.6544 0.1464 + 5557TIP3 H135540 2.000 1.586 3.253 -1.3708 0.7379 0.5721 + 5557TIP3 H235541 1.965 1.585 3.105 -1.5474 1.9222 0.5920 + 5558TIP3 OH235542 0.650 6.325 8.217 -0.5028 0.1980 0.0149 + 5558TIP3 H135543 0.722 6.305 8.158 -1.9594 -0.2486 -1.6702 + 5558TIP3 H235544 0.651 6.254 8.281 0.8396 0.4774 0.3395 + 5559TIP3 OH235545 4.551 1.382 0.409 0.2078 -0.0321 0.0226 + 5559TIP3 H135546 4.487 1.311 0.404 -0.9432 1.0505 -1.4068 + 5559TIP3 H235547 4.508 1.456 0.368 2.2012 0.9033 -0.4990 + 5560TIP3 OH235548 5.880 3.910 8.986 -0.4320 -0.2892 0.1110 + 5560TIP3 H135549 5.928 3.838 9.026 1.0356 1.5432 1.8846 + 5560TIP3 H235550 5.848 3.961 9.060 -0.3113 1.5637 -1.0576 + 5561TIP3 OH235551 1.706 3.362 7.612 -0.0045 -0.5507 -0.5143 + 5561TIP3 H135552 1.783 3.403 7.573 -0.9390 0.6882 -1.1213 + 5561TIP3 H235553 1.656 3.330 7.537 -1.2393 0.7916 -0.2997 + 5562TIP3 OH235554 6.496 4.336 9.756 -0.2167 0.5192 -0.2796 + 5562TIP3 H135555 6.513 4.423 9.793 -0.1151 0.8824 -1.1573 + 5562TIP3 H235556 6.445 4.291 9.824 -0.4967 1.3524 0.0833 + 5563TIP3 OH235557 2.242 5.800 2.495 0.0109 -0.1869 0.5305 + 5563TIP3 H135558 2.220 5.750 2.573 -0.5977 -0.3465 0.2567 + 5563TIP3 H235559 2.161 5.844 2.470 0.4327 0.6058 0.5244 + 5564TIP3 OH235560 4.124 2.611 7.552 -0.0916 0.7301 0.2206 + 5564TIP3 H135561 4.126 2.702 7.581 -2.0972 1.0198 -0.3520 + 5564TIP3 H235562 4.177 2.609 7.473 2.5755 0.6604 1.8855 + 5565TIP3 OH235563 0.572 0.750 6.959 0.4698 -0.0434 -0.0189 + 5565TIP3 H135564 0.585 0.656 6.965 -1.2791 -0.5338 -2.3755 + 5565TIP3 H235565 0.489 0.766 7.004 0.4650 0.2873 -0.1434 + 5566TIP3 OH235566 1.608 6.328 6.596 0.0767 -0.2800 -0.3431 + 5566TIP3 H135567 1.675 6.324 6.527 -0.9266 -0.1778 -1.3547 + 5566TIP3 H235568 1.536 6.377 6.556 -1.1863 -1.6225 0.2086 + 5567TIP3 OH235569 2.235 2.096 9.114 -0.2834 -0.5741 -0.0454 + 5567TIP3 H135570 2.143 2.111 9.132 -0.1933 0.3014 -0.2623 + 5567TIP3 H235571 2.241 2.003 9.094 -0.6872 -1.2186 2.4969 + 5568TIP3 OH235572 5.275 4.827 7.705 -0.3408 -0.2576 -0.4538 + 5568TIP3 H135573 5.230 4.747 7.730 1.1493 -0.4115 2.0991 + 5568TIP3 H235574 5.212 4.897 7.724 -1.1208 -0.7044 -1.3233 + 5569TIP3 OH235575 1.440 3.804 7.306 -0.0415 -0.1038 -0.7906 + 5569TIP3 H135576 1.431 3.720 7.351 -1.1275 -0.7638 -2.1619 + 5569TIP3 H235577 1.524 3.797 7.260 0.1673 -0.1817 -0.4048 + 5570TIP3 OH235578 3.792 3.500 6.577 0.0041 0.1375 -0.2498 + 5570TIP3 H135579 3.785 3.430 6.511 -0.7788 0.1410 -0.1874 + 5570TIP3 H235580 3.723 3.562 6.552 0.5717 0.7923 -0.1891 + 5571TIP3 OH235581 2.907 5.108 9.003 0.1555 0.1671 -0.1569 + 5571TIP3 H135582 2.861 5.168 8.944 -1.0021 -1.2755 -0.7694 + 5571TIP3 H235583 2.943 5.041 8.946 -0.1866 -0.7560 0.6794 + 5572TIP3 OH235584 1.127 0.490 0.925 -0.7533 0.1478 0.6991 + 5572TIP3 H135585 1.091 0.458 1.008 -0.1256 1.6217 1.5793 + 5572TIP3 H235586 1.051 0.503 0.869 -1.0480 -2.8342 0.2487 + 5573TIP3 OH235587 5.335 5.707 9.426 0.3523 0.0199 -0.0722 + 5573TIP3 H135588 5.314 5.648 9.353 0.3497 0.0745 -0.1161 + 5573TIP3 H235589 5.367 5.787 9.383 -0.3930 0.3450 -0.0322 + 5574TIP3 OH235590 1.720 0.362 7.140 -0.2336 0.4392 0.5153 + 5574TIP3 H135591 1.690 0.392 7.226 -1.7259 -0.4308 0.3439 + 5574TIP3 H235592 1.685 0.427 7.078 0.0613 0.5726 0.4875 + 5575TIP3 OH235593 1.976 0.666 7.095 -0.2264 -0.0663 -0.5030 + 5575TIP3 H135594 1.949 0.713 7.016 0.8626 0.5721 -0.5116 + 5575TIP3 H235595 2.064 0.633 7.075 -0.5600 -1.2339 -0.1114 + 5576TIP3 OH235596 5.183 6.534 9.662 0.3066 0.0470 -0.4041 + 5576TIP3 H135597 5.211 6.538 9.570 -2.2187 1.5099 -1.2067 + 5576TIP3 H235598 5.197 6.622 9.696 -2.3678 0.6356 -0.6279 + 5577TIP3 OH235599 1.457 2.321 2.007 -0.1132 0.2200 -0.5832 + 5577TIP3 H135600 1.501 2.321 2.092 1.0750 1.0238 -1.1681 + 5577TIP3 H235601 1.400 2.244 2.009 -0.5869 0.5695 1.1646 + 5578TIP3 OH235602 6.428 0.821 0.317 -0.0407 0.0149 0.3713 + 5578TIP3 H135603 6.472 0.774 0.246 1.7064 0.2463 1.2463 + 5578TIP3 H235604 6.428 0.759 0.390 -0.5136 0.2934 0.6127 + 5579TIP3 OH235605 3.570 0.799 7.151 -0.1684 0.4282 -0.0531 + 5579TIP3 H135606 3.491 0.746 7.147 -0.9290 1.4243 0.9256 + 5579TIP3 H235607 3.548 0.879 7.103 -0.4567 1.5010 1.7461 + 5580TIP3 OH235608 0.753 4.854 8.511 0.4353 -0.1262 -0.4424 + 5580TIP3 H135609 0.811 4.814 8.577 -0.2947 -0.5805 -0.0677 + 5580TIP3 H235610 0.811 4.875 8.438 1.2526 0.3224 0.3119 + 5581TIP3 OH235611 3.968 1.544 7.904 -0.1859 -0.0762 -0.0088 + 5581TIP3 H135612 4.044 1.582 7.861 0.6246 -2.5668 -0.9965 + 5581TIP3 H235613 3.909 1.520 7.833 -0.0144 -1.8628 0.3992 + 5582TIP3 OH235614 5.353 2.527 2.979 0.2390 -0.4528 -0.5579 + 5582TIP3 H135615 5.297 2.576 2.920 0.6538 0.5466 -0.1595 + 5582TIP3 H235616 5.361 2.440 2.940 -0.2141 -0.0831 -1.4883 + 5583TIP3 OH235617 0.345 4.908 7.356 -0.3595 -0.0818 -0.2185 + 5583TIP3 H135618 0.386 4.980 7.307 0.0767 -1.2005 -1.5442 + 5583TIP3 H235619 0.257 4.902 7.319 -0.6799 0.2919 0.4682 + 5584TIP3 OH235620 0.328 0.705 8.568 0.0843 -0.0846 0.0833 + 5584TIP3 H135621 0.348 0.615 8.543 -3.7589 -0.7175 -1.4126 + 5584TIP3 H235622 0.374 0.759 8.504 0.8838 -1.0456 -0.1718 + 5585TIP3 OH235623 2.341 6.209 0.523 0.5805 -0.3543 -0.1278 + 5585TIP3 H135624 2.251 6.220 0.493 1.4960 -0.2362 -3.1570 + 5585TIP3 H235625 2.340 6.127 0.572 -1.1547 -0.3416 -0.0692 + 5586TIP3 OH235626 1.545 0.379 8.729 -0.0942 0.0260 -0.1260 + 5586TIP3 H135627 1.525 0.286 8.742 -0.5893 -0.0080 -1.0070 + 5586TIP3 H235628 1.626 0.394 8.778 0.2990 -1.0162 -0.4241 + 5587TIP3 OH235629 1.635 3.862 8.215 0.0387 0.0644 0.1839 + 5587TIP3 H135630 1.566 3.872 8.150 -0.6482 2.5293 1.1797 + 5587TIP3 H235631 1.590 3.864 8.299 1.0271 -1.8579 0.8161 + 5588TIP3 OH235632 5.470 1.616 1.964 -0.4130 0.0474 0.4032 + 5588TIP3 H135633 5.557 1.575 1.964 -0.6769 -0.5201 0.0982 + 5588TIP3 H235634 5.480 1.693 2.021 0.5410 0.5433 -0.4079 + 5589TIP3 OH235635 3.883 5.686 1.940 -0.0838 0.8900 0.1165 + 5589TIP3 H135636 3.975 5.681 1.968 -0.5574 0.6710 1.7521 + 5589TIP3 H235637 3.859 5.595 1.924 0.8153 1.1399 -3.4393 + 5590TIP3 OH235638 3.884 3.823 7.536 -0.2283 0.1162 0.1982 + 5590TIP3 H135639 3.950 3.833 7.604 -0.7833 0.9684 0.6329 + 5590TIP3 H235640 3.868 3.912 7.505 -2.0559 0.0879 0.9680 + 5591TIP3 OH235641 5.200 2.638 8.941 0.5152 -0.1915 0.5407 + 5591TIP3 H135642 5.228 2.573 8.876 1.6795 0.9889 -0.1992 + 5591TIP3 H235643 5.129 2.595 8.989 0.9027 -1.8063 -0.2522 + 5592TIP3 OH235644 1.844 6.510 0.991 -0.0676 0.2658 -0.2520 + 5592TIP3 H135645 1.783 6.463 0.934 -0.5931 0.0719 0.4594 + 5592TIP3 H235646 1.794 6.586 1.021 0.5082 0.8550 -0.7473 + 5593TIP3 OH235647 2.373 5.073 1.576 -0.0899 0.0990 0.6066 + 5593TIP3 H135648 2.290 5.027 1.561 0.7193 -0.9096 -1.2124 + 5593TIP3 H235649 2.440 5.007 1.557 1.1158 1.3821 0.2626 + 5594TIP3 OH235650 6.394 2.980 1.015 0.5402 -0.1928 0.5091 + 5594TIP3 H135651 6.302 2.969 1.039 0.8312 -0.2888 1.6427 + 5594TIP3 H235652 6.398 2.955 0.923 -0.6198 0.0903 0.3669 + 5595TIP3 OH235653 0.362 1.714 9.669 0.1862 -0.3642 0.5820 + 5595TIP3 H135654 0.273 1.743 9.688 0.0734 -0.5377 0.3292 + 5595TIP3 H235655 0.356 1.618 9.667 -0.4381 -0.3990 -3.1000 + 5596TIP3 OH235656 3.945 5.821 7.925 -0.3357 0.2765 -0.5341 + 5596TIP3 H135657 3.997 5.783 7.854 -1.5738 -1.1471 -0.7333 + 5596TIP3 H235658 4.010 5.865 7.980 0.9595 -0.5715 -1.3010 + 5597TIP3 OH235659 0.290 5.888 2.390 -0.2440 -0.0103 -0.1695 + 5597TIP3 H135660 0.224 5.935 2.340 0.6602 0.1286 -1.2695 + 5597TIP3 H235661 0.357 5.954 2.409 -0.3344 -0.1769 0.8261 + 5598TIP3 OH235662 2.868 0.267 0.324 0.0482 0.6774 -0.2263 + 5598TIP3 H135663 2.854 0.217 0.404 0.9108 0.3586 -0.2720 + 5598TIP3 H235664 2.835 0.355 0.344 0.0163 0.5267 0.3832 + 5599TIP3 OH235665 6.432 0.301 0.235 0.0496 -0.6321 0.2755 + 5599TIP3 H135666 6.462 0.368 0.173 1.1276 0.4946 1.9200 + 5599TIP3 H235667 6.357 0.341 0.279 -0.4713 -1.2640 -0.0430 + 5600TIP3 OH235668 5.806 3.205 8.102 -0.4753 0.1266 -0.0545 + 5600TIP3 H135669 5.860 3.275 8.064 0.4301 -0.6349 -0.1979 + 5600TIP3 H235670 5.717 3.242 8.103 -0.1442 1.0000 -0.8262 + 5601TIP3 OH235671 0.087 0.747 0.083 0.1199 -0.3740 -0.4119 + 5601TIP3 H135672 0.066 0.749 0.176 -2.5141 0.0995 -0.9307 + 5601TIP3 H235673 0.148 0.821 0.071 1.5248 -1.2218 1.0742 + 5602TIP3 OH235674 6.028 2.198 0.225 -0.2965 0.0734 0.0570 + 5602TIP3 H135675 5.957 2.244 0.270 -0.4745 -1.1069 1.0489 + 5602TIP3 H235676 6.100 2.262 0.221 -0.7154 0.6127 0.9035 + 5603TIP3 OH235677 1.548 0.782 7.645 -0.1359 0.3911 0.2672 + 5603TIP3 H135678 1.616 0.764 7.580 -0.0445 0.7523 0.2594 + 5603TIP3 H235679 1.487 0.841 7.601 -1.2609 -1.1050 -0.2198 + 5604TIP3 OH235680 0.076 4.374 2.136 -0.1694 -0.3644 -1.0016 + 5604TIP3 H135681 0.009 4.423 2.088 -0.0564 0.1881 -0.6101 + 5604TIP3 H235682 0.061 4.283 2.111 -0.3910 -0.1363 -1.7358 + 5605TIP3 OH235683 3.006 6.552 2.485 -0.9413 -0.4614 -0.0496 + 5605TIP3 H135684 2.955 6.476 2.455 -1.6972 -0.4202 1.0745 + 5605TIP3 H235685 3.087 6.515 2.518 -0.6312 -0.6192 -0.9475 + 5606TIP3 OH235686 4.760 1.011 8.824 -0.2692 0.7157 0.3506 + 5606TIP3 H135687 4.800 1.089 8.784 1.7369 -0.7860 -0.7733 + 5606TIP3 H235688 4.778 0.940 8.762 -0.1286 -1.0516 2.3092 + 5607TIP3 OH235689 5.348 1.137 9.343 -0.1499 0.2397 0.3425 + 5607TIP3 H135690 5.362 1.222 9.300 1.0938 -0.4775 -0.7754 + 5607TIP3 H235691 5.255 1.120 9.333 -0.0069 0.3497 -1.7156 + 5608TIP3 OH235692 0.039 1.666 9.479 0.4346 0.6224 0.5139 + 5608TIP3 H135693 -0.035 1.680 9.537 0.7561 3.4544 0.3873 + 5608TIP3 H235694 0.078 1.753 9.468 1.2708 -0.0088 -2.7529 + 5609TIP3 OH235695 3.669 5.145 1.567 -0.3991 0.2536 -0.1388 + 5609TIP3 H135696 3.615 5.096 1.628 1.6411 0.0267 1.5973 + 5609TIP3 H235697 3.691 5.082 1.498 -1.4305 0.0605 -0.3085 + 5610TIP3 OH235698 4.731 5.908 2.108 0.4254 0.3335 -0.1533 + 5610TIP3 H135699 4.697 5.819 2.102 0.6182 0.1583 1.0293 + 5610TIP3 H235700 4.789 5.906 2.185 1.5233 1.1261 -0.9347 + 5611TIP3 OH235701 0.768 2.415 7.775 -0.3710 -0.2775 -0.1291 + 5611TIP3 H135702 0.719 2.332 7.773 0.4720 -0.9296 2.5084 + 5611TIP3 H235703 0.700 2.482 7.766 -1.5731 -1.2021 1.4908 + 5612TIP3 OH235704 6.453 4.303 2.833 -0.2541 0.0333 0.6911 + 5612TIP3 H135705 6.493 4.307 2.920 -0.6384 2.0296 0.8141 + 5612TIP3 H235706 6.429 4.394 2.813 -2.5893 -0.7374 -0.3734 + 5613TIP3 OH235707 2.659 3.186 7.484 0.5230 -0.8166 0.2845 + 5613TIP3 H135708 2.681 3.165 7.393 1.7453 2.9249 -0.4628 + 5613TIP3 H235709 2.578 3.236 7.479 1.0893 0.2392 1.0922 + 5614TIP3 OH235710 5.576 6.092 9.850 -0.2907 0.3209 0.3568 + 5614TIP3 H135711 5.521 6.106 9.773 0.0759 0.3775 0.1029 + 5614TIP3 H235712 5.521 6.042 9.910 -0.8192 0.8724 0.3431 + 5615TIP3 OH235713 4.132 4.853 9.050 0.0544 0.5340 -0.2365 + 5615TIP3 H135714 4.149 4.807 8.968 0.2424 1.5625 -0.7918 + 5615TIP3 H235715 4.218 4.863 9.090 -0.1446 -0.9253 0.6480 + 5616TIP3 OH235716 4.973 2.511 8.120 -0.3854 0.3449 0.8586 + 5616TIP3 H135717 5.065 2.487 8.131 0.2472 1.9260 -0.6455 + 5616TIP3 H235718 4.936 2.440 8.067 -0.0611 -0.2780 1.4382 + 5617TIP3 OH235719 6.056 5.104 8.433 0.2388 0.0581 0.6730 + 5617TIP3 H135720 6.055 5.043 8.360 -0.2296 -0.0151 0.7374 + 5617TIP3 H235721 5.987 5.072 8.492 1.0322 -0.2539 1.4469 + 5618TIP3 OH235722 0.817 6.108 1.027 -0.2690 0.5934 0.3166 + 5618TIP3 H135723 0.729 6.144 1.014 -1.4330 -2.5600 -1.6245 + 5618TIP3 H235724 0.818 6.084 1.120 -0.0965 3.6715 1.2153 + 5619TIP3 OH235725 2.373 5.008 2.098 -0.0409 0.2722 -0.1257 + 5619TIP3 H135726 2.356 5.034 2.008 0.4574 1.2192 0.0448 + 5619TIP3 H235727 2.293 5.031 2.145 -0.3983 -0.4521 -0.3566 + 5620TIP3 OH235728 3.403 3.969 8.309 0.1274 -0.5490 0.0746 + 5620TIP3 H135729 3.327 4.005 8.263 -1.1241 -1.0060 1.6760 + 5620TIP3 H235730 3.437 3.901 8.251 -1.7794 -1.5386 0.0409 + 5621TIP3 OH235731 1.581 5.511 2.744 0.0511 -0.3202 0.2056 + 5621TIP3 H135732 1.618 5.560 2.818 -0.3985 0.3550 -0.0097 + 5621TIP3 H235733 1.487 5.521 2.752 -0.1654 -2.4039 1.0037 + 5622TIP3 OH235734 4.457 0.415 1.144 0.2089 0.6338 0.0496 + 5622TIP3 H135735 4.452 0.418 1.048 -1.5841 0.1881 0.0968 + 5622TIP3 H235736 4.379 0.462 1.173 -0.6358 -1.4098 1.2455 + 5623TIP3 OH235737 2.284 0.332 8.368 -0.1303 -0.1500 -0.3050 + 5623TIP3 H135738 2.271 0.249 8.322 0.8054 -0.6580 0.3184 + 5623TIP3 H235739 2.360 0.371 8.325 0.1896 -0.1991 0.2203 + 5624TIP3 OH235740 4.946 2.761 0.280 -0.3047 0.3690 -0.7447 + 5624TIP3 H135741 4.978 2.695 0.342 1.6982 0.9333 -1.0913 + 5624TIP3 H235742 4.875 2.717 0.233 -1.3599 -0.3298 1.3689 + 5625TIP3 OH235743 4.066 6.595 0.320 -0.2051 -0.0333 0.4713 + 5625TIP3 H135744 4.119 6.527 0.363 -2.1346 -2.2005 -0.3500 + 5625TIP3 H235745 3.989 6.605 0.376 -1.1300 -0.4018 -0.6894 + 5626TIP3 OH235746 5.926 1.855 0.019 -0.3260 -0.3101 0.2944 + 5626TIP3 H135747 5.901 1.915 -0.051 -0.9082 0.6597 1.3150 + 5626TIP3 H235748 5.864 1.873 0.090 1.0829 -0.3158 1.5690 + 5627TIP3 OH235749 4.168 3.756 9.670 -0.4106 -0.1875 0.4888 + 5627TIP3 H135750 4.160 3.716 9.584 -2.8216 1.2909 -0.0630 + 5627TIP3 H235751 4.159 3.684 9.732 -0.8551 -0.9809 -0.4829 + 5628TIP3 OH235752 6.065 5.184 6.740 0.1538 -0.2275 0.3181 + 5628TIP3 H135753 5.976 5.178 6.706 -0.9459 0.1323 2.9310 + 5628TIP3 H235754 6.106 5.253 6.687 -1.6643 0.7914 0.1720 + 5629TIP3 OH235755 1.385 5.268 1.183 0.3094 0.2669 -0.2630 + 5629TIP3 H135756 1.316 5.201 1.188 1.2867 -0.7668 -0.3673 + 5629TIP3 H235757 1.397 5.282 1.089 1.0275 -0.3814 -0.2686 + 5630TIP3 OH235758 4.428 5.054 10.000 0.4529 -0.5892 0.4719 + 5630TIP3 H135759 4.345 5.089 10.031 -0.0503 -3.1666 2.3234 + 5630TIP3 H235760 4.464 5.123 9.944 -2.5747 0.8793 0.1506 + 5631TIP3 OH235761 0.142 2.983 1.970 -0.1043 -0.4331 -0.1243 + 5631TIP3 H135762 0.235 3.006 1.968 0.2613 -1.7278 0.5214 + 5631TIP3 H235763 0.098 3.064 1.996 0.8409 0.1972 -0.4086 + 5632TIP3 OH235764 6.158 1.697 9.609 -0.3897 0.1789 0.2286 + 5632TIP3 H135765 6.230 1.636 9.595 -0.4660 -0.2928 1.8023 + 5632TIP3 H235766 6.169 1.762 9.539 0.8762 -0.5073 -0.2496 + 5633TIP3 OH235767 5.934 5.405 1.307 0.1219 -0.4513 0.7574 + 5633TIP3 H135768 6.030 5.396 1.305 -0.0522 -2.7265 0.5196 + 5633TIP3 H235769 5.902 5.315 1.311 -2.0175 0.3003 1.3051 + 5634TIP3 OH235770 1.433 5.968 7.066 0.0454 -0.1857 0.1361 + 5634TIP3 H135771 1.397 5.931 7.147 -1.1188 -0.0411 -0.2880 + 5634TIP3 H235772 1.373 6.039 7.043 -0.0543 -0.6795 -1.2259 + 5635TIP3 OH235773 1.122 2.208 0.931 -0.3313 -0.4952 -0.3202 + 5635TIP3 H135774 1.161 2.144 0.991 0.5059 1.2502 1.0894 + 5635TIP3 H235775 1.028 2.192 0.937 -0.2156 -0.8260 0.9484 + 5636TIP3 OH235776 6.657 0.204 2.663 0.4135 -0.1555 0.1399 + 5636TIP3 H135777 6.644 0.297 2.683 0.2922 -0.0209 -0.5471 + 5636TIP3 H235778 6.588 0.159 2.712 0.6055 0.0956 0.6455 + 5637TIP3 OH235779 5.693 0.921 0.681 -0.1515 -0.4299 0.2918 + 5637TIP3 H135780 5.716 0.846 0.627 1.4632 -0.7593 1.3555 + 5637TIP3 H235781 5.703 0.996 0.623 -0.2556 -0.9140 -0.3669 + 5638TIP3 OH235782 2.326 5.718 8.056 -0.1525 -0.0121 -0.2080 + 5638TIP3 H135783 2.320 5.796 8.001 0.6541 0.2972 0.1212 + 5638TIP3 H235784 2.413 5.682 8.038 0.3648 0.4330 1.2791 + 5639TIP3 OH235785 0.338 2.928 9.890 0.4541 -0.5733 0.2413 + 5639TIP3 H135786 0.388 2.854 9.924 -0.1583 -1.0088 0.2212 + 5639TIP3 H235787 0.403 2.995 9.871 0.9457 -0.8374 0.9539 + 5640TIP3 OH235788 5.551 5.797 8.114 0.3552 -0.3986 0.1858 + 5640TIP3 H135789 5.632 5.778 8.066 -0.1296 -0.0706 -0.7885 + 5640TIP3 H235790 5.523 5.882 8.080 0.3131 0.1358 1.5034 + 5641TIP3 OH235791 2.362 3.859 7.724 -0.3995 -0.3481 0.2156 + 5641TIP3 H135792 2.271 3.885 7.734 0.1646 1.8297 0.2019 + 5641TIP3 H235793 2.387 3.824 7.809 -1.4163 -1.6569 0.0094 + 5642TIP3 OH235794 2.268 1.262 8.488 0.1432 0.0859 0.5885 + 5642TIP3 H135795 2.250 1.298 8.575 1.3987 0.1238 0.8541 + 5642TIP3 H235796 2.194 1.291 8.434 -0.2773 0.6855 1.4665 + 5643TIP3 OH235797 4.241 1.928 8.161 -0.1492 0.1816 0.2790 + 5643TIP3 H135798 4.147 1.941 8.170 -0.1621 0.3524 -0.0735 + 5643TIP3 H235799 4.250 1.866 8.089 -0.0587 -1.2291 1.4521 + 5644TIP3 OH235800 0.003 4.508 8.562 -0.4129 -0.4033 0.3662 + 5644TIP3 H135801 0.065 4.558 8.615 -2.3479 0.9047 1.5035 + 5644TIP3 H235802 -0.083 4.535 8.593 -1.5939 -2.8800 -0.4664 + 5645TIP3 OH235803 1.572 0.770 8.280 -0.3259 0.8329 0.0303 + 5645TIP3 H135804 1.620 0.689 8.260 0.5570 1.2002 0.5928 + 5645TIP3 H235805 1.609 0.835 8.220 -0.4233 1.0220 0.1759 + 5646TIP3 OH235806 5.656 1.990 9.096 0.3371 -0.3890 0.0119 + 5646TIP3 H135807 5.578 2.039 9.069 2.2000 1.9020 -1.7290 + 5646TIP3 H235808 5.692 2.041 9.169 0.8174 -0.7776 0.0528 + 5647TIP3 OH235809 5.086 3.832 9.041 -0.3461 -0.3019 0.1126 + 5647TIP3 H135810 5.021 3.769 9.009 0.5875 -0.2568 -2.0486 + 5647TIP3 H235811 5.164 3.814 8.989 1.4623 -0.4135 2.6760 + 5648TIP3 OH235812 5.556 2.517 2.627 -0.0761 -0.5261 0.3643 + 5648TIP3 H135813 5.474 2.478 2.657 0.2521 0.1045 2.1723 + 5648TIP3 H235814 5.623 2.452 2.650 0.0567 -0.6000 -0.2061 + 5649TIP3 OH235815 4.379 2.666 2.878 0.2863 0.5402 0.1667 + 5649TIP3 H135816 4.312 2.602 2.903 1.5431 -1.2141 -0.7556 + 5649TIP3 H235817 4.352 2.747 2.922 -1.8900 -0.3411 0.6028 + 5650TIP3 OH235818 6.079 2.727 9.815 -0.0068 -0.5250 0.5572 + 5650TIP3 H135819 6.086 2.811 9.769 -0.6491 0.0067 1.4128 + 5650TIP3 H235820 6.091 2.662 9.746 -1.3961 0.2476 -0.4682 + 5651TIP3 OH235821 0.578 1.151 8.392 -0.2028 0.6545 -0.1184 + 5651TIP3 H135822 0.665 1.190 8.403 1.7235 -2.9698 -0.7941 + 5651TIP3 H235823 0.567 1.143 8.297 -0.0441 -1.1978 -0.0182 + 5652TIP3 OH235824 4.631 5.289 8.307 0.0520 -0.1595 -0.4961 + 5652TIP3 H135825 4.629 5.193 8.308 1.1186 -0.2181 -1.2038 + 5652TIP3 H235826 4.570 5.314 8.237 -1.2540 -0.2439 0.5848 + 5653TIP3 OH235827 3.873 3.779 2.159 0.1937 0.2271 -0.4025 + 5653TIP3 H135828 3.781 3.798 2.177 -0.5569 -0.2685 -3.1538 + 5653TIP3 H235829 3.873 3.686 2.134 1.6022 -0.0136 0.4145 + 5654TIP3 OH235830 0.355 4.598 6.916 -0.0972 -0.3685 -0.2746 + 5654TIP3 H135831 0.344 4.663 6.847 1.3148 0.5738 0.3184 + 5654TIP3 H235832 0.274 4.603 6.967 -0.0503 0.9249 -0.2815 + 5655TIP3 OH235833 5.652 5.926 0.772 0.1722 0.1726 0.1208 + 5655TIP3 H135834 5.625 5.965 0.689 -0.4486 0.4267 0.4367 + 5655TIP3 H235835 5.713 5.990 0.810 1.0797 -0.3092 -0.4990 + 5656TIP3 OH235836 4.463 3.082 2.790 -0.1339 -0.3926 -0.3762 + 5656TIP3 H135837 4.523 3.155 2.803 -0.0352 -0.6728 0.8030 + 5656TIP3 H235838 4.427 3.064 2.877 -1.4290 -0.6581 -0.9349 + 5657TIP3 OH235839 4.052 1.500 1.398 0.2973 -0.3734 -0.0529 + 5657TIP3 H135840 4.031 1.538 1.313 -0.9356 -0.4445 0.2001 + 5657TIP3 H235841 4.116 1.431 1.379 1.8164 1.1229 -0.6323 + 5658TIP3 OH235842 0.823 1.574 0.037 -0.6914 -0.1199 0.8248 + 5658TIP3 H135843 0.781 1.516 0.101 -1.3692 0.0006 0.5000 + 5658TIP3 H235844 0.811 1.528 -0.047 1.6943 -1.1282 0.9622 + 5659TIP3 OH235845 1.177 5.232 0.164 -0.2857 -0.6160 -0.2948 + 5659TIP3 H135846 1.254 5.188 0.128 1.8328 0.5722 2.3957 + 5659TIP3 H235847 1.135 5.166 0.219 -1.0917 -1.1816 -1.5444 + 5660TIP3 OH235848 2.990 0.913 0.891 0.1318 0.1703 0.3057 + 5660TIP3 H135849 2.914 0.882 0.940 -0.2969 1.9924 0.8651 + 5660TIP3 H235850 2.964 0.998 0.857 1.5876 0.3987 -0.3269 + 5661TIP3 OH235851 5.176 2.695 2.839 -0.2992 0.0926 -0.1818 + 5661TIP3 H135852 5.095 2.715 2.793 -1.1518 0.3339 1.3587 + 5661TIP3 H235853 5.207 2.779 2.871 -0.3627 -0.2105 0.6942 + 5662TIP3 OH235854 6.566 0.921 9.542 0.3033 -0.3525 0.2086 + 5662TIP3 H135855 6.598 1.011 9.550 0.2291 -0.3453 0.4387 + 5662TIP3 H235856 6.621 0.881 9.475 1.1393 -0.4941 0.9580 + 5663TIP3 OH235857 4.769 1.918 9.126 0.2813 -0.0352 -0.7054 + 5663TIP3 H135858 4.693 1.951 9.078 -0.8384 0.5304 1.3563 + 5663TIP3 H235859 4.765 1.823 9.113 -1.8023 -0.2073 0.6684 + 5664TIP3 OH235860 4.129 1.825 9.626 0.5245 -0.0503 -0.0641 + 5664TIP3 H135861 4.091 1.854 9.708 0.5767 -0.3311 0.0618 + 5664TIP3 H235862 4.057 1.827 9.563 0.2443 -0.7946 0.2239 + 5665TIP3 OH235863 4.792 2.192 9.942 0.0853 -0.2337 -0.2737 + 5665TIP3 H135864 4.847 2.125 9.984 0.5858 -0.9639 -2.0197 + 5665TIP3 H235865 4.713 2.195 9.996 1.3046 -0.0231 1.6063 + 5666TIP3 OH235866 1.262 6.124 2.220 0.2418 0.5652 -0.1743 + 5666TIP3 H135867 1.182 6.135 2.271 0.3441 -0.2572 0.1679 + 5666TIP3 H235868 1.315 6.200 2.243 0.1045 0.4316 0.6122 + 5667TIP3 OH235869 2.799 0.837 2.620 -0.3368 0.0473 0.2283 + 5667TIP3 H135870 2.892 0.835 2.642 0.4665 -1.7839 -2.6950 + 5667TIP3 H235871 2.796 0.885 2.537 -1.8530 -0.7965 -0.2304 + 5668TIP3 OH235872 2.700 4.628 7.286 -0.2060 0.0862 0.1051 + 5668TIP3 H135873 2.719 4.618 7.193 1.7823 1.3585 0.3058 + 5668TIP3 H235874 2.605 4.641 7.290 -0.3322 0.0085 -1.7166 + 5669TIP3 OH235875 3.140 5.920 9.717 -0.1357 -0.4222 -0.9021 + 5669TIP3 H135876 3.199 5.857 9.675 1.3094 -0.3620 0.9251 + 5669TIP3 H235877 3.085 5.866 9.774 -1.1947 -0.3605 -1.8365 + 5670TIP3 OH235878 0.757 3.002 9.139 0.1045 0.7207 0.6069 + 5670TIP3 H135879 0.689 2.942 9.107 0.7030 0.9834 -1.3202 + 5670TIP3 H235880 0.838 2.952 9.133 0.3806 1.1573 0.6105 + 5671TIP3 OH235881 5.897 0.993 7.268 -0.0705 -0.0154 -0.3163 + 5671TIP3 H135882 5.964 1.058 7.288 0.0096 0.9874 -3.3363 + 5671TIP3 H235883 5.815 1.043 7.268 -0.3095 -0.4081 -0.3857 + 5672TIP3 OH235884 3.743 1.235 7.354 0.1363 0.1747 0.5169 + 5672TIP3 H135885 3.683 1.224 7.281 2.2145 -0.0959 -1.2557 + 5672TIP3 H235886 3.737 1.153 7.403 -2.3765 0.9121 1.6357 + 5673TIP3 OH235887 2.768 2.547 8.806 0.7510 0.2485 0.6067 + 5673TIP3 H135888 2.715 2.467 8.813 0.9205 0.2253 1.9026 + 5673TIP3 H235889 2.777 2.561 8.712 1.3648 -1.7025 0.3200 + 5674TIP3 OH235890 0.992 3.028 1.631 -0.3303 -0.3933 -0.4563 + 5674TIP3 H135891 0.970 3.051 1.541 -2.2002 1.4300 0.3809 + 5674TIP3 H235892 1.054 3.096 1.659 -0.4455 -0.4210 -0.1205 + 5675TIP3 OH235893 1.331 4.257 1.676 0.7322 0.3290 0.3893 + 5675TIP3 H135894 1.253 4.310 1.691 0.1032 -0.8736 1.5300 + 5675TIP3 H235895 1.404 4.319 1.686 -0.0084 1.1942 0.6108 + 5676TIP3 OH235896 2.130 4.486 7.098 0.1999 -0.9204 -0.0093 + 5676TIP3 H135897 2.073 4.516 7.170 1.0946 -1.8384 1.1211 + 5676TIP3 H235898 2.178 4.564 7.072 -0.2332 -0.5445 0.2935 + 5677TIP3 OH235899 3.730 3.262 0.563 -0.7764 0.4684 -0.4994 + 5677TIP3 H135900 3.717 3.346 0.520 0.5507 0.9288 -0.0642 + 5677TIP3 H235901 3.788 3.282 0.637 -0.3672 -0.8284 -0.4403 + 5678TIP3 OH235902 1.274 1.679 0.216 0.0855 -0.3512 0.2682 + 5678TIP3 H135903 1.273 1.603 0.275 -2.3890 -1.1676 -0.7191 + 5678TIP3 H235904 1.189 1.720 0.228 1.2877 2.2417 0.6225 + 5679TIP3 OH235905 3.797 4.029 0.838 -0.4909 0.0068 0.0379 + 5679TIP3 H135906 3.747 4.110 0.827 -0.5540 -0.1595 -1.0899 + 5679TIP3 H235907 3.881 4.058 0.873 -0.2051 0.6906 -1.1259 + 5680TIP3 OH235908 5.874 2.852 1.684 -0.3283 -0.0747 -0.0103 + 5680TIP3 H135909 5.789 2.820 1.715 0.5950 -1.6340 1.0638 + 5680TIP3 H235910 5.853 2.928 1.630 -2.7270 -2.3502 -2.6105 + 5681TIP3 OH235911 6.029 2.977 2.212 -0.3426 -0.6494 -0.0566 + 5681TIP3 H135912 6.025 3.059 2.263 -2.0253 -0.8806 0.2585 + 5681TIP3 H235913 5.937 2.954 2.198 0.1015 -2.3902 -0.3096 + 5682TIP3 OH235914 3.532 5.498 2.339 -0.0252 -0.1651 -0.3770 + 5682TIP3 H135915 3.476 5.439 2.288 0.5789 -0.9347 -0.1819 + 5682TIP3 H235916 3.621 5.470 2.318 0.2775 -1.7479 2.4087 + 5683TIP3 OH235917 5.713 3.259 1.855 0.3863 0.1150 0.4889 + 5683TIP3 H135918 5.666 3.331 1.814 1.5007 0.3827 -0.3571 + 5683TIP3 H235919 5.769 3.301 1.920 0.2575 -0.1013 0.7433 + 5684TIP3 OH235920 2.997 6.064 0.719 0.0334 -0.5862 0.1371 + 5684TIP3 H135921 3.001 6.054 0.814 2.4325 2.2946 0.5141 + 5684TIP3 H235922 2.926 6.127 0.704 -0.2831 -0.9680 0.0369 + 5685TIP3 OH235923 5.439 3.647 9.303 -0.1740 -0.1376 0.5122 + 5685TIP3 H135924 5.389 3.729 9.311 -2.5347 -1.4080 -0.3812 + 5685TIP3 H235925 5.417 3.614 9.216 2.0955 -0.9226 0.1699 + 5686TIP3 OH235926 4.690 0.354 8.057 -0.5500 -0.0058 0.6234 + 5686TIP3 H135927 4.745 0.333 8.132 2.5606 0.5224 -1.3207 + 5686TIP3 H235928 4.735 0.428 8.015 -3.2184 0.9704 -0.7114 + 5687TIP3 OH235929 4.587 3.097 1.579 0.2689 -0.5357 -0.3516 + 5687TIP3 H135930 4.496 3.096 1.550 0.7483 0.5322 -2.0493 + 5687TIP3 H235931 4.629 3.027 1.528 0.8841 0.5864 -1.4276 + 5688TIP3 OH235932 0.371 2.458 1.022 0.8085 0.0538 0.0517 + 5688TIP3 H135933 0.319 2.530 0.984 0.9755 0.6572 0.9421 + 5688TIP3 H235934 0.310 2.385 1.029 0.8566 -0.2027 -1.7040 + 5689TIP3 OH235935 0.079 0.785 8.099 -0.3406 -0.0785 0.7917 + 5689TIP3 H135936 0.131 0.723 8.047 1.2213 -0.4981 2.7446 + 5689TIP3 H235937 -0.001 0.737 8.120 -0.6974 -0.1427 -0.5868 + 5690TIP3 OH235938 2.447 0.210 9.121 0.1003 0.5175 0.0096 + 5690TIP3 H135939 2.427 0.155 9.045 -4.0141 -0.5508 1.6274 + 5690TIP3 H235940 2.446 0.299 9.087 0.8066 -0.0341 -1.5805 + 5691TIP3 OH235941 0.276 3.798 7.668 -0.2399 0.1453 0.0881 + 5691TIP3 H135942 0.351 3.741 7.683 -0.5903 -0.6122 -0.9477 + 5691TIP3 H235943 0.241 3.771 7.583 -2.4537 -0.3719 1.0848 + 5692TIP3 OH235944 4.858 2.184 8.903 -0.1823 -0.8526 -0.2149 + 5692TIP3 H135945 4.778 2.133 8.913 -1.7945 1.4535 -0.4084 + 5692TIP3 H235946 4.830 2.262 8.855 1.7474 0.9476 1.3900 + 5693TIP3 OH235947 2.935 1.772 1.515 0.2194 -0.2212 0.1135 + 5693TIP3 H135948 2.855 1.756 1.565 -0.1982 0.1490 -0.4229 + 5693TIP3 H235949 2.930 1.864 1.489 -1.0116 -1.0359 -3.0265 + 5694TIP3 OH235950 3.578 0.889 3.017 -0.3277 -0.4520 0.1644 + 5694TIP3 H135951 3.503 0.848 2.974 0.0135 0.0780 -0.9998 + 5694TIP3 H235952 3.578 0.979 2.983 -0.8262 0.4242 2.3420 + 5695TIP3 OH235953 6.005 5.652 1.892 -0.6457 0.0054 -0.2262 + 5695TIP3 H135954 5.963 5.736 1.913 1.9996 1.5581 -0.7308 + 5695TIP3 H235955 6.019 5.610 1.977 -1.9125 0.0808 0.0367 + 5696TIP3 OH235956 0.383 0.557 9.593 0.1744 -0.1933 -0.1718 + 5696TIP3 H135957 0.360 0.614 9.520 0.7518 1.4321 0.8497 + 5696TIP3 H235958 0.372 0.612 9.671 -0.0703 -1.7505 0.9496 + 5697TIP3 OH235959 3.578 6.079 6.250 -0.3381 -0.0450 0.7227 + 5697TIP3 H135960 3.599 6.153 6.307 1.9598 -0.6890 0.8221 + 5697TIP3 H235961 3.590 6.002 6.306 -1.6467 -0.5481 0.3335 + 5698TIP3 OH235962 1.105 1.269 0.012 0.2089 0.3979 -0.6009 + 5698TIP3 H135963 1.104 1.268 -0.083 0.3412 1.3951 -0.6189 + 5698TIP3 H235964 1.094 1.361 0.036 -1.5228 -0.0168 0.3810 + 5699TIP3 OH235965 4.051 3.079 9.612 0.4037 -0.8547 -0.2440 + 5699TIP3 H135966 4.089 3.030 9.685 -0.1549 -1.5968 -0.4321 + 5699TIP3 H235967 4.048 3.017 9.540 0.2447 -0.3566 -0.6756 + 5700TIP3 OH235968 1.753 3.231 8.154 0.1592 0.0109 0.0201 + 5700TIP3 H135969 1.767 3.267 8.066 -0.8263 0.8087 0.1702 + 5700TIP3 H235970 1.803 3.150 8.154 0.8440 0.4034 -1.0015 + 5701TIP3 OH235971 4.701 2.700 8.596 -0.3655 0.6141 0.3579 + 5701TIP3 H135972 4.732 2.731 8.681 0.9452 -0.3945 0.2784 + 5701TIP3 H235973 4.779 2.663 8.554 -1.4307 -0.8867 -0.3866 + 5702TIP3 OH235974 3.482 4.956 1.745 -0.1165 0.0473 0.3645 + 5702TIP3 H135975 3.428 4.879 1.728 -0.6770 0.5908 -0.3821 + 5702TIP3 H235976 3.450 4.990 1.829 -1.1357 0.5206 -0.2031 + 5703TIP3 OH235977 4.599 4.605 0.668 0.3283 -0.1426 0.1289 + 5703TIP3 H135978 4.508 4.575 0.677 0.0554 0.9788 1.4065 + 5703TIP3 H235979 4.642 4.574 0.748 0.9993 -0.3848 -0.3154 + 5704TIP3 OH235980 6.397 1.014 9.229 -0.3113 0.6591 0.2429 + 5704TIP3 H135981 6.472 0.959 9.249 -0.7565 -0.7179 -1.5269 + 5704TIP3 H235982 6.357 1.033 9.313 0.7263 -0.5118 1.0320 + 5705TIP3 OH235983 1.930 4.680 8.366 0.2891 0.0223 -0.2304 + 5705TIP3 H135984 1.850 4.709 8.321 -0.9269 -0.1493 1.7022 + 5705TIP3 H235985 1.936 4.587 8.346 0.3197 0.1460 -0.8196 + 5706TIP3 OH235986 6.299 2.460 1.144 0.3918 -0.5228 0.5721 + 5706TIP3 H135987 6.272 2.549 1.166 -1.1055 -0.8942 0.3288 + 5706TIP3 H235988 6.276 2.408 1.221 1.2903 -0.7140 0.7263 + 5707TIP3 OH235989 3.125 0.755 9.130 0.8660 0.5577 0.0523 + 5707TIP3 H135990 3.061 0.695 9.091 0.9242 0.3389 0.2906 + 5707TIP3 H235991 3.190 0.698 9.170 1.2439 0.7803 -0.2417 + 5708TIP3 OH235992 0.021 6.462 9.906 -0.2000 0.2240 0.0975 + 5708TIP3 H135993 -0.024 6.417 9.834 -0.0735 0.5691 -0.1991 + 5708TIP3 H235994 0.114 6.443 9.892 -0.3097 -1.7190 1.5385 + 5709TIP3 OH235995 6.564 5.415 7.523 0.1923 0.4267 -0.6734 + 5709TIP3 H135996 6.591 5.433 7.613 -2.6172 2.4304 -0.1111 + 5709TIP3 H235997 6.633 5.357 7.489 2.0374 0.6482 2.2938 + 5710TIP3 OH235998 6.473 1.295 7.677 0.6245 -0.1042 -0.2765 + 5710TIP3 H135999 6.566 1.272 7.684 0.3732 -0.9275 0.6810 + 5710TIP3 H236000 6.463 1.328 7.587 2.2179 1.9007 0.2088 + 5711TIP3 OH236001 0.827 3.592 2.984 -0.1087 0.7881 -0.4535 + 5711TIP3 H136002 0.779 3.598 3.066 0.3322 -0.4356 -0.0936 + 5711TIP3 H236003 0.860 3.681 2.969 -1.5729 1.4015 -0.1751 + 5712TIP3 OH236004 4.524 2.516 0.648 0.5145 -0.0845 -0.6377 + 5712TIP3 H136005 4.573 2.596 0.666 -1.5104 0.9275 0.8184 + 5712TIP3 H236006 4.456 2.543 0.586 -2.0382 0.2083 2.0371 + 5713TIP3 OH236007 6.096 3.894 7.615 -0.1464 0.2493 -0.0581 + 5713TIP3 H136008 6.052 3.847 7.543 1.2720 0.3244 -1.0009 + 5713TIP3 H236009 6.054 3.980 7.617 -1.3710 -0.3204 0.3626 + 5714TIP3 OH236010 3.888 3.257 3.013 0.0353 0.1034 -0.1586 + 5714TIP3 H136011 3.810 3.217 2.976 -0.4153 0.4284 0.4236 + 5714TIP3 H236012 3.954 3.187 3.013 -0.4393 -0.3477 -0.0832 + 5715TIP3 OH236013 5.850 1.806 7.237 0.0073 -0.3020 -0.2343 + 5715TIP3 H136014 5.912 1.815 7.164 -0.1826 -0.7967 -0.4590 + 5715TIP3 H236015 5.765 1.825 7.198 0.1440 1.8603 0.3905 + 5716TIP3 OH236016 1.399 4.974 8.461 0.1310 -0.3383 -0.1723 + 5716TIP3 H136017 1.438 5.061 8.453 1.3837 -0.9787 -2.0197 + 5716TIP3 H236018 1.436 4.938 8.541 -1.9086 1.4523 1.7055 + 5717TIP3 OH236019 5.438 4.370 8.589 -0.5414 0.5199 -0.0757 + 5717TIP3 H136020 5.463 4.277 8.592 -0.8145 0.4759 2.2053 + 5717TIP3 H236021 5.508 4.411 8.538 0.9962 -0.5357 1.0958 + 5718TIP3 OH236022 5.135 4.614 7.670 -0.3394 -0.0117 0.1694 + 5718TIP3 H136023 5.041 4.627 7.680 -0.2619 -0.1932 1.1537 + 5718TIP3 H236024 5.145 4.577 7.582 -0.9872 1.9907 -0.7967 + 5719TIP3 OH236025 3.594 5.399 2.738 0.4827 -0.7191 -0.6066 + 5719TIP3 H136026 3.686 5.374 2.737 0.1846 -1.9937 -3.1072 + 5719TIP3 H236027 3.547 5.315 2.733 -0.7370 0.0072 -1.8191 + 5720TIP3 OH236028 1.381 5.862 9.400 -0.1889 0.0137 0.1371 + 5720TIP3 H136029 1.333 5.934 9.358 -3.6029 -1.9707 0.2348 + 5720TIP3 H236030 1.391 5.797 9.331 1.5501 -0.0840 0.4281 + 5721TIP3 OH236031 2.696 6.667 1.165 -0.0510 0.4107 -0.0272 + 5721TIP3 H136032 2.647 6.732 1.114 -1.9012 -0.3802 0.6648 + 5721TIP3 H236033 2.689 6.698 1.255 -1.2649 -0.8876 0.3586 + 5722TIP3 OH236034 0.786 6.586 8.660 -0.2231 0.0968 0.1134 + 5722TIP3 H136035 0.762 6.646 8.589 -2.1876 -1.1028 -0.3080 + 5722TIP3 H236036 0.867 6.545 8.631 -0.0968 0.8522 -0.6318 + 5723TIP3 OH236037 1.820 2.797 0.184 0.5033 -0.8263 -0.3708 + 5723TIP3 H136038 1.830 2.773 0.276 -1.3752 -1.5891 -0.3320 + 5723TIP3 H236039 1.731 2.772 0.162 0.4136 0.7607 -2.0035 + 5724TIP3 OH236040 4.466 4.068 9.895 0.3795 -0.3484 -0.0484 + 5724TIP3 H136041 4.504 4.139 9.843 0.0870 -0.6172 -0.6498 + 5724TIP3 H236042 4.427 4.010 9.829 -2.6521 0.7893 0.6030 + 5725TIP3 OH236043 3.826 1.789 7.425 -0.1950 0.1201 0.4595 + 5725TIP3 H136044 3.866 1.819 7.343 -1.7633 -0.1899 -0.4658 + 5725TIP3 H236045 3.732 1.784 7.405 -0.6912 0.6555 2.4922 + 5726TIP3 OH236046 0.382 2.407 1.839 0.7105 0.2496 -0.1480 + 5726TIP3 H136047 0.436 2.482 1.865 -1.6043 1.4084 1.6565 + 5726TIP3 H236048 0.346 2.374 1.921 0.4633 -1.9279 -1.0722 + 5727TIP3 OH236049 4.878 0.267 0.015 0.3157 0.0344 -0.1535 + 5727TIP3 H136050 4.841 0.346 0.054 0.7046 0.2749 -0.2666 + 5727TIP3 H236051 4.818 0.246 -0.056 1.1280 1.2418 -1.2491 + 5728TIP3 OH236052 3.452 1.750 1.266 0.0519 -0.3997 0.4060 + 5728TIP3 H136053 3.511 1.768 1.339 0.2171 -0.6776 0.3453 + 5728TIP3 H236054 3.378 1.808 1.279 -0.1165 -0.7487 1.0309 + 5729TIP3 OH236055 3.748 4.267 9.610 -0.1122 -0.5016 -0.2535 + 5729TIP3 H136056 3.756 4.362 9.616 -0.1749 -0.4097 -1.3765 + 5729TIP3 H236057 3.699 4.252 9.529 0.8666 -1.5244 -0.6937 + 5730TIP3 OH236058 2.656 1.278 7.220 0.1979 -0.5438 0.3375 + 5730TIP3 H136059 2.618 1.251 7.137 0.7199 -1.2810 0.3317 + 5730TIP3 H236060 2.708 1.355 7.198 0.1728 -0.6165 0.0181 + 5731TIP3 OH236061 1.249 6.520 9.260 -0.6028 0.1610 0.1657 + 5731TIP3 H136062 1.318 6.566 9.213 0.0066 -1.0230 -0.1314 + 5731TIP3 H236063 1.211 6.586 9.317 -0.9417 1.4705 -1.5186 + 5732TIP3 OH236064 6.502 1.398 8.699 0.5128 0.0431 -0.4811 + 5732TIP3 H136065 6.502 1.488 8.732 0.1267 -0.3553 0.6440 + 5732TIP3 H236066 6.411 1.381 8.676 0.8846 0.6032 -2.6815 + 5733TIP3 OH236067 0.387 1.272 2.014 -0.3048 0.4130 0.1719 + 5733TIP3 H136068 0.387 1.300 2.105 -0.2323 1.8032 -0.2454 + 5733TIP3 H236069 0.301 1.230 2.002 -0.3072 0.2012 0.8645 + 5734TIP3 OH236070 2.681 4.333 1.414 -0.4196 -0.4211 0.6755 + 5734TIP3 H136071 2.600 4.378 1.392 0.8003 2.1055 1.0322 + 5734TIP3 H236072 2.699 4.278 1.338 -2.0600 -0.4820 0.2885 + 5735TIP3 OH236073 0.129 5.031 3.073 -0.0457 0.2802 -0.1397 + 5735TIP3 H136074 0.208 4.978 3.060 1.1062 1.0316 2.8457 + 5735TIP3 H236075 0.158 5.121 3.057 -1.5174 0.3250 -3.3182 + 5736TIP3 OH236076 1.844 3.506 6.932 0.5739 -0.7495 -0.0515 + 5736TIP3 H136077 1.930 3.498 6.891 0.6631 0.0115 -0.0273 + 5736TIP3 H236078 1.782 3.484 6.863 0.7115 0.8004 -0.7188 + 5737TIP3 OH236079 6.324 6.498 7.870 -0.3107 0.3707 -0.3516 + 5737TIP3 H136080 6.238 6.464 7.895 0.0801 0.1215 0.7231 + 5737TIP3 H236081 6.306 6.584 7.832 -0.9581 0.7669 0.8018 + 5738TIP3 OH236082 0.012 6.157 7.629 -0.1803 0.0449 0.4279 + 5738TIP3 H136083 0.082 6.092 7.639 0.0218 0.3966 1.4400 + 5738TIP3 H236084 0.019 6.186 7.538 0.1651 -0.8475 0.1559 + 5739TIP3 OH236085 3.712 3.287 1.422 -0.2844 -0.3338 0.2020 + 5739TIP3 H136086 3.689 3.198 1.450 -1.0302 -0.4683 -0.7763 + 5739TIP3 H236087 3.790 3.309 1.473 2.6231 -3.2359 -2.4918 + 5740TIP3 OH236088 1.289 0.332 8.355 -0.5155 -0.0473 -0.0137 + 5740TIP3 H136089 1.341 0.350 8.277 0.1466 0.3806 0.5261 + 5740TIP3 H236090 1.289 0.236 8.361 -1.8374 -0.1868 -1.3755 + 5741TIP3 OH236091 1.254 2.245 8.366 0.7360 0.5035 0.0002 + 5741TIP3 H136092 1.207 2.171 8.328 0.5395 0.6985 -0.1355 + 5741TIP3 H236093 1.326 2.205 8.416 0.2260 0.1899 0.4937 + 5742TIP3 OH236094 4.322 0.109 1.095 0.1568 0.3449 0.3903 + 5742TIP3 H136095 4.250 0.170 1.078 1.5618 1.6089 -1.2981 + 5742TIP3 H236096 4.401 0.162 1.087 1.4338 -1.6348 -0.8612 + 5743TIP3 OH236097 0.362 6.413 8.846 -0.0578 -0.0318 0.1140 + 5743TIP3 H136098 0.356 6.476 8.774 -1.3571 -0.3851 -0.1166 + 5743TIP3 H236099 0.453 6.417 8.874 -0.3737 3.0460 1.0970 + 5744TIP3 OH236100 3.812 6.632 0.470 -0.2508 -0.3645 0.3593 + 5744TIP3 H136101 3.857 6.711 0.499 0.1784 0.7690 -2.9787 + 5744TIP3 H236102 3.740 6.663 0.416 1.2878 -2.1011 -3.0029 + 5745TIP3 OH236103 4.996 4.359 7.616 0.4366 -0.0479 -0.5547 + 5745TIP3 H136104 4.949 4.386 7.695 -1.5515 0.7113 -1.9262 + 5745TIP3 H236105 4.996 4.264 7.618 -0.8622 -0.0515 -0.3352 + 5746TIP3 OH236106 2.478 4.061 9.267 0.1406 -0.3079 0.7061 + 5746TIP3 H136107 2.409 4.006 9.304 0.0557 -0.2634 0.6129 + 5746TIP3 H236108 2.514 4.108 9.342 -1.7081 1.7064 0.4413 + 5747TIP3 OH236109 4.943 1.086 1.151 -0.4918 0.4335 -0.1314 + 5747TIP3 H136110 4.889 1.038 1.087 0.0233 0.8914 -0.9229 + 5747TIP3 H236111 4.883 1.103 1.224 -0.5103 -2.0321 0.5082 + 5748TIP3 OH236112 2.478 3.036 9.864 0.1332 0.0150 -0.0859 + 5748TIP3 H136113 2.562 3.048 9.908 -0.4203 2.3742 0.4733 + 5748TIP3 H236114 2.416 3.018 9.935 0.2105 -2.6635 -0.5639 + 5749TIP3 OH236115 6.134 0.726 0.810 0.2290 -0.5059 0.7173 + 5749TIP3 H136116 6.201 0.699 0.873 -0.5581 -1.1643 1.2900 + 5749TIP3 H236117 6.052 0.692 0.846 -0.3931 0.1279 -0.0699 + 5750TIP3 OH236118 2.125 1.975 1.579 0.3905 -0.6070 0.1175 + 5750TIP3 H136119 2.130 1.928 1.496 0.4113 -0.0543 -0.1985 + 5750TIP3 H236120 2.036 1.959 1.610 0.3684 -0.7787 -0.0325 + 5751TIP3 OH236121 1.123 1.066 0.194 -0.4717 0.2297 0.3452 + 5751TIP3 H136122 1.196 1.015 0.159 -1.6024 -0.3870 -1.2268 + 5751TIP3 H236123 1.108 1.133 0.127 -1.9564 -0.2622 0.1637 + 5752TIP3 OH236124 4.558 3.813 6.842 0.3775 0.9352 -0.3643 + 5752TIP3 H136125 4.521 3.902 6.846 -0.4703 0.5403 1.4078 + 5752TIP3 H236126 4.485 3.759 6.811 0.0589 0.4752 1.1225 + 5753TIP3 OH236127 1.782 4.978 9.379 -0.0796 -0.1961 0.5520 + 5753TIP3 H136128 1.872 4.986 9.346 0.0004 -2.0570 0.2683 + 5753TIP3 H236129 1.772 5.055 9.436 1.5471 0.2643 0.2840 + 5754TIP3 OH236130 5.662 5.229 7.337 -0.1638 -0.3517 -0.1934 + 5754TIP3 H136131 5.615 5.283 7.399 0.0979 0.8215 -0.9801 + 5754TIP3 H236132 5.594 5.182 7.288 -0.4979 0.7104 -0.7687 + 5755TIP3 OH236133 1.895 6.270 9.378 -0.0122 0.4585 -0.1964 + 5755TIP3 H136134 1.880 6.328 9.303 -1.7821 0.5911 0.2109 + 5755TIP3 H236135 1.920 6.330 9.449 0.9411 0.4075 -0.4767 + 5756TIP3 OH236136 5.618 0.047 0.201 -0.0793 0.2498 0.1167 + 5756TIP3 H136137 5.558 -0.026 0.212 1.2800 -0.7977 0.9374 + 5756TIP3 H236138 5.561 0.124 0.190 -1.5445 -0.9395 -1.1706 + 5757TIP3 OH236139 1.468 6.298 6.851 0.1437 0.0579 -1.3231 + 5757TIP3 H136140 1.474 6.330 6.761 1.3190 1.8346 -0.6629 + 5757TIP3 H236141 1.392 6.343 6.888 1.7170 2.1762 -0.4363 + 5758TIP3 OH236142 2.066 5.427 0.573 -0.0746 0.2601 0.1409 + 5758TIP3 H136143 2.063 5.522 0.564 0.0341 0.3544 0.9867 + 5758TIP3 H236144 2.149 5.410 0.616 -1.4521 0.0887 2.9835 + 5759TIP3 OH236145 0.652 4.313 9.820 -0.4058 0.0646 -0.0864 + 5759TIP3 H136146 0.691 4.301 9.907 2.7249 2.3526 -0.9856 + 5759TIP3 H236147 0.675 4.233 9.773 -1.3318 -0.8015 0.8890 + 5760TIP3 OH236148 5.913 1.639 8.002 0.3217 -0.0583 -0.7241 + 5760TIP3 H136149 5.942 1.709 7.943 -0.0630 -0.5803 -1.5528 + 5760TIP3 H236150 5.987 1.580 8.008 1.1285 1.0554 1.0254 + 5761TIP3 OH236151 5.255 0.741 0.818 -1.1651 -0.0356 0.0779 + 5761TIP3 H136152 5.336 0.712 0.859 -0.9987 0.3360 0.0145 + 5761TIP3 H236153 5.186 0.692 0.863 -0.9620 0.1465 0.5911 + 5762TIP3 OH236154 5.494 5.307 0.196 -0.2993 -0.2271 0.2447 + 5762TIP3 H136155 5.550 5.314 0.273 -0.8849 1.7536 0.5316 + 5762TIP3 H236156 5.413 5.352 0.220 -0.6920 -0.0239 -1.3361 + 5763TIP3 OH236157 2.744 1.207 1.026 -0.1300 -0.3141 1.0185 + 5763TIP3 H136158 2.719 1.183 1.115 0.7140 -1.1482 1.0437 + 5763TIP3 H236159 2.704 1.293 1.012 -1.6139 -0.8724 1.6308 + 5764TIP3 OH236160 2.781 1.389 1.997 -0.5667 -0.6567 0.2793 + 5764TIP3 H136161 2.832 1.364 2.074 1.0171 -0.3566 -0.6316 + 5764TIP3 H236162 2.717 1.319 1.986 -2.0228 0.1411 2.8618 + 5765TIP3 OH236163 2.796 6.091 9.985 -1.1426 0.3061 0.1977 + 5765TIP3 H136164 2.886 6.081 10.018 -0.6575 1.0600 -0.8655 + 5765TIP3 H236165 2.793 6.179 9.950 -2.5978 0.6183 1.0448 + 5766TIP3 OH236166 0.097 1.145 2.499 0.4962 -0.3479 -0.1201 + 5766TIP3 H136167 0.011 1.108 2.477 1.1425 -1.7348 -0.3891 + 5766TIP3 H236168 0.095 1.155 2.594 0.9801 -2.9681 0.2426 + 5767TIP3 OH236169 5.212 5.875 0.991 -0.7757 -0.2048 0.0422 + 5767TIP3 H136170 5.307 5.865 0.993 -0.3029 3.0070 3.4195 + 5767TIP3 H236171 5.178 5.802 1.043 -0.1260 -0.8841 -0.4734 + 5768TIP3 OH236172 6.049 5.723 0.661 -0.2459 -0.7777 -0.7359 + 5768TIP3 H136173 6.094 5.688 0.584 -0.2199 0.4715 -1.3205 + 5768TIP3 H236174 5.959 5.736 0.632 -0.2483 -0.3564 -0.5430 + 5769TIP3 OH236175 2.278 2.049 9.889 0.1358 0.0261 -0.3983 + 5769TIP3 H136176 2.219 1.973 9.890 -2.0644 1.6244 0.8388 + 5769TIP3 H236177 2.283 2.075 9.797 -2.2690 0.6198 -0.4355 + 5770TIP3 OH236178 3.769 6.057 7.974 -0.2308 -0.7700 -0.3285 + 5770TIP3 H136179 3.752 6.063 8.068 0.7115 0.5534 -0.2214 + 5770TIP3 H236180 3.807 5.970 7.963 0.6348 -0.5597 0.7074 + 5771TIP3 OH236181 0.434 5.359 0.621 -0.0063 -0.3629 0.4193 + 5771TIP3 H136182 0.359 5.418 0.630 0.6040 0.2582 1.7340 + 5771TIP3 H236183 0.504 5.401 0.670 0.8385 -1.5634 0.2988 + 5772TIP3 OH236184 5.398 1.126 1.829 -0.2427 -0.1898 -0.2429 + 5772TIP3 H136185 5.339 1.189 1.870 -0.5188 -0.7870 0.2865 + 5772TIP3 H236186 5.344 1.081 1.764 -0.2550 -0.4530 -0.0474 + 5773TIP3 OH236187 5.937 6.289 8.384 -0.0582 0.3661 -0.4310 + 5773TIP3 H136188 5.952 6.353 8.315 -1.9023 1.9007 0.5050 + 5773TIP3 H236189 6.017 6.237 8.387 1.0338 1.8767 -2.0128 + 5774TIP3 OH236190 2.887 0.221 6.998 -0.3536 -0.6930 -0.1437 + 5774TIP3 H136191 2.927 0.163 7.063 -0.2627 0.2793 0.6898 + 5774TIP3 H236192 2.960 0.269 6.960 -0.6462 1.0464 1.3398 + 5775TIP3 OH236193 4.704 5.625 2.292 -0.1074 -0.5898 -0.4408 + 5775TIP3 H136194 4.796 5.608 2.310 -0.1570 -2.8504 -1.8686 + 5775TIP3 H236195 4.673 5.676 2.367 2.7083 1.9746 -0.8400 + 5776TIP3 OH236196 2.259 1.174 1.692 -0.2478 0.1203 0.6773 + 5776TIP3 H136197 2.189 1.117 1.659 0.4073 -0.1445 -0.3270 + 5776TIP3 H236198 2.273 1.145 1.782 -1.0509 -0.1881 0.7148 + 5777TIP3 OH236199 5.325 0.246 8.283 -0.4332 -0.4090 -0.6319 + 5777TIP3 H136200 5.368 0.161 8.291 0.3493 -0.0120 -0.4870 + 5777TIP3 H236201 5.279 0.242 8.199 0.1987 -0.7201 -0.9761 + 5778TIP3 OH236202 1.831 2.197 7.991 -0.2048 0.0489 -0.1574 + 5778TIP3 H136203 1.826 2.165 7.901 0.1543 -0.8104 0.1243 + 5778TIP3 H236204 1.882 2.279 7.984 -1.0514 0.5314 -0.8625 + 5779TIP3 OH236205 4.938 3.109 0.841 0.0749 -0.5669 0.0188 + 5779TIP3 H136206 4.902 3.192 0.810 -1.6218 -1.6465 -1.0387 + 5779TIP3 H236207 5.014 3.094 0.786 -0.1355 -0.1602 -0.3907 + 5780TIP3 OH236208 5.228 6.680 0.397 -0.6429 0.0191 -0.3967 + 5780TIP3 H136209 5.164 6.748 0.375 -0.3938 -0.4944 -3.0703 + 5780TIP3 H236210 5.219 6.615 0.327 -0.5661 -2.5298 1.8391 + 5781TIP3 OH236211 6.511 0.510 0.675 0.3424 -0.1439 0.1547 + 5781TIP3 H136212 6.591 0.494 0.724 0.5805 -1.3212 -0.5810 + 5781TIP3 H236213 6.540 0.552 0.594 0.3413 -1.5083 -0.5709 + 5782TIP3 OH236214 1.316 6.316 0.971 -0.1769 -0.5037 0.6915 + 5782TIP3 H136215 1.287 6.280 0.887 -0.4562 3.1059 -0.9525 + 5782TIP3 H236216 1.241 6.364 1.004 0.9408 0.9668 1.2262 + 5783TIP3 OH236217 5.652 5.454 9.138 -0.3723 0.0120 0.6165 + 5783TIP3 H136218 5.578 5.396 9.121 0.1615 -0.5967 0.3252 + 5783TIP3 H236219 5.723 5.396 9.164 0.0465 0.5752 0.7573 + 5784TIP3 OH236220 3.062 5.170 8.085 0.1994 -0.0086 -0.1615 + 5784TIP3 H136221 3.139 5.114 8.078 -0.2578 -0.4940 -1.5832 + 5784TIP3 H236222 2.997 5.130 8.027 -0.3044 1.6997 -0.8404 + 5785TIP3 OH236223 2.104 3.735 7.818 -0.4954 -0.2251 -0.9173 + 5785TIP3 H136224 2.080 3.748 7.909 0.3450 -1.3321 -0.5113 + 5785TIP3 H236225 2.108 3.823 7.781 -0.8199 0.2364 0.1164 + 5786TIP3 OH236226 1.958 4.299 6.982 -0.6489 -0.0883 0.0646 + 5786TIP3 H136227 1.968 4.255 7.066 1.4112 0.5500 0.2249 + 5786TIP3 H236228 2.025 4.368 6.984 -2.9758 2.3315 -0.6288 + 5787TIP3 OH236229 5.840 4.337 2.884 -0.3085 0.3404 -0.2850 + 5787TIP3 H136230 5.785 4.348 2.961 0.2716 -3.6163 0.9287 + 5787TIP3 H236231 5.783 4.295 2.819 0.3740 -0.5767 -0.3016 + 5788TIP3 OH236232 2.092 5.240 2.434 -0.5769 -0.2651 -0.5444 + 5788TIP3 H136233 2.091 5.233 2.529 0.7828 0.8474 -0.4114 + 5788TIP3 H236234 2.065 5.330 2.416 -0.4728 -0.3584 -1.1898 + 5789TIP3 OH236235 2.074 1.937 8.590 0.7275 -0.2586 0.8485 + 5789TIP3 H136236 1.991 1.906 8.555 0.3998 2.1366 -0.7764 + 5789TIP3 H236237 2.137 1.867 8.571 -0.3657 -0.9205 -0.5156 + 5790TIP3 OH236238 5.175 5.816 0.671 0.5514 0.1167 -0.0877 + 5790TIP3 H136239 5.098 5.852 0.715 2.1187 1.8966 1.3450 + 5790TIP3 H236240 5.208 5.889 0.618 0.4920 -1.0574 -1.8138 + 5791TIP3 OH236241 1.581 1.202 0.839 0.0204 0.1484 0.4578 + 5791TIP3 H136242 1.487 1.212 0.823 0.3462 0.7850 -1.3189 + 5791TIP3 H236243 1.601 1.113 0.812 0.0569 0.2556 0.1321 + 5792TIP3 OH236244 2.955 6.668 9.834 -0.1012 0.1419 0.4554 + 5792TIP3 H136245 2.898 6.700 9.903 0.1288 -1.0264 1.2181 + 5792TIP3 H236246 2.957 6.573 9.846 0.8002 0.0187 -0.4839 + 5793TIP3 OH236247 0.434 2.879 2.241 0.5441 -0.4554 -0.6103 + 5793TIP3 H136248 0.509 2.822 2.223 -0.7000 -2.5330 0.4140 + 5793TIP3 H236249 0.472 2.965 2.257 2.7742 -1.5621 0.4102 + 5794TIP3 OH236250 1.545 3.406 0.248 -0.2364 0.5972 -0.4525 + 5794TIP3 H136251 1.617 3.464 0.273 0.7091 -0.0389 -1.5565 + 5794TIP3 H236252 1.471 3.464 0.233 -0.0371 1.2476 0.9417 + 5795TIP3 OH236253 3.130 1.913 9.516 -0.1602 0.3886 -0.1042 + 5795TIP3 H136254 3.184 1.913 9.595 1.4879 -0.7233 -1.1699 + 5795TIP3 H236255 3.153 1.994 9.471 0.4641 0.0417 -0.4274 + 5796TIP3 OH236256 1.169 4.873 9.406 0.2034 0.0469 0.4434 + 5796TIP3 H136257 1.102 4.893 9.472 -1.2550 1.7037 -1.4072 + 5796TIP3 H236258 1.234 4.943 9.416 2.2112 -1.9183 2.6867 + 5797TIP3 OH236259 2.493 6.011 7.676 0.2193 -0.0599 -0.2415 + 5797TIP3 H136260 2.530 6.019 7.764 -0.4020 0.3204 -0.0129 + 5797TIP3 H236261 2.446 6.093 7.661 2.5141 1.0498 -1.9920 + 5798TIP3 OH236262 6.479 5.748 1.834 0.3732 0.3821 0.2389 + 5798TIP3 H136263 6.431 5.710 1.907 -0.7440 3.3806 1.2374 + 5798TIP3 H236264 6.411 5.780 1.774 1.2153 0.5245 -0.6674 + 5799TIP3 OH236265 5.519 6.497 8.837 0.0073 -0.4986 0.3424 + 5799TIP3 H136266 5.428 6.500 8.807 -0.1490 -0.6274 0.7980 + 5799TIP3 H236267 5.531 6.407 8.868 0.9134 -1.1161 -1.6387 + 5800TIP3 OH236268 0.539 5.620 2.443 -0.1438 -0.0941 -0.6799 + 5800TIP3 H136269 0.508 5.662 2.523 -1.1337 -0.6401 -0.7639 + 5800TIP3 H236270 0.507 5.677 2.373 -0.1391 -0.1560 -0.7316 + 5801TIP3 OH236271 4.241 6.390 0.366 0.0089 0.0323 0.4734 + 5801TIP3 H136272 4.265 6.391 0.458 -0.7317 -1.8083 0.7284 + 5801TIP3 H236273 4.320 6.417 0.320 1.0635 -1.0615 1.5592 + 5802TIP3 OH236274 2.039 3.558 8.432 0.4811 0.0061 0.1668 + 5802TIP3 H136275 1.975 3.607 8.484 -0.0263 1.9611 -2.1357 + 5802TIP3 H236276 1.988 3.520 8.361 1.4383 -0.9368 -0.0327 + 5803TIP3 OH236277 0.564 4.768 8.010 -0.6831 0.4679 -0.3704 + 5803TIP3 H136278 0.472 4.781 7.988 -0.9667 -1.0447 -0.2372 + 5803TIP3 H236279 0.579 4.826 8.085 -1.4924 0.8221 -0.4675 + 5804TIP3 OH236280 4.292 0.794 3.110 -0.0548 -0.5215 -0.4272 + 5804TIP3 H136281 4.255 0.872 3.069 0.3851 -0.1725 -0.1753 + 5804TIP3 H236282 4.337 0.828 3.188 -0.6030 -1.1258 0.1670 + 5805TIP3 OH236283 2.305 6.530 7.834 0.3585 0.1967 -0.3031 + 5805TIP3 H136284 2.279 6.493 7.750 -0.4285 0.0493 -0.0064 + 5805TIP3 H236285 2.225 6.526 7.887 0.3596 1.8733 -0.1116 + 5806TIP3 OH236286 3.026 4.139 7.611 0.3293 0.3970 0.2006 + 5806TIP3 H136287 3.118 4.162 7.623 0.4221 -0.2963 0.8797 + 5806TIP3 H236288 3.002 4.178 7.527 0.9548 1.4635 0.4988 + 5807TIP3 OH236289 2.506 5.571 1.910 0.0199 -0.6172 0.4393 + 5807TIP3 H136290 2.433 5.558 1.849 -0.7858 1.0057 1.0147 + 5807TIP3 H236291 2.556 5.644 1.872 -0.9006 0.9070 2.0383 + 5808TIP3 OH236292 5.878 0.981 7.576 0.1335 0.0701 0.2030 + 5808TIP3 H136293 5.947 0.962 7.513 -0.5849 -0.7682 -0.3491 + 5808TIP3 H236294 5.893 1.073 7.601 0.4310 0.4132 -1.1763 + 5809TIP3 OH236295 3.992 0.352 9.231 0.1446 0.0898 -0.3712 + 5809TIP3 H136296 4.036 0.321 9.153 -0.1038 0.4404 -0.6545 + 5809TIP3 H236297 4.057 0.407 9.275 -0.1832 1.0849 -1.0900 + 5810TIP3 OH236298 4.588 0.143 9.234 -0.6330 -0.1138 -0.5706 + 5810TIP3 H136299 4.602 0.226 9.280 1.5068 -0.4298 -0.5666 + 5810TIP3 H236300 4.564 0.170 9.145 1.8008 0.5951 -1.0824 + 5811TIP3 OH236301 6.633 5.728 8.449 0.2040 0.1454 0.0210 + 5811TIP3 H136302 6.558 5.773 8.489 0.4889 0.0183 0.7064 + 5811TIP3 H236303 6.615 5.635 8.462 0.8954 0.1302 0.9762 + 5812TIP3 OH236304 3.424 0.860 0.129 0.3392 -0.5725 0.2924 + 5812TIP3 H136305 3.462 0.900 0.051 0.2836 0.0543 0.5853 + 5812TIP3 H236306 3.392 0.775 0.099 -0.6048 0.0757 -0.6044 + 5813TIP3 OH236307 3.913 1.512 9.818 -0.7499 0.4135 0.2678 + 5813TIP3 H136308 3.827 1.551 9.804 0.1520 2.8557 0.9552 + 5813TIP3 H236309 3.928 1.520 9.912 0.5388 0.7788 0.0484 + 5814TIP3 OH236310 6.443 2.758 1.371 -0.3034 0.0314 -0.2666 + 5814TIP3 H136311 6.367 2.718 1.413 0.0728 0.5516 0.9517 + 5814TIP3 H236312 6.423 2.852 1.368 -0.6839 -0.0656 -2.0616 + 5815TIP3 OH236313 3.079 2.262 9.642 0.2633 -0.0356 -0.1361 + 5815TIP3 H136314 3.040 2.344 9.672 -0.7406 0.2193 -1.9792 + 5815TIP3 H236315 3.035 2.194 9.693 0.5876 0.5062 0.8922 + 5816TIP3 OH236316 5.221 3.667 0.957 0.4720 -0.3127 -0.1631 + 5816TIP3 H136317 5.250 3.729 0.890 1.1468 1.8173 1.9830 + 5816TIP3 H236318 5.131 3.647 0.933 0.1831 1.6160 -0.8771 + 5817TIP3 OH236319 0.388 0.689 0.065 -0.0719 0.1728 -0.4664 + 5817TIP3 H136320 0.332 0.614 0.083 1.4741 -0.9538 -0.1316 + 5817TIP3 H236321 0.415 0.720 0.152 1.0429 -0.2847 -0.6296 + 5818TIP3 OH236322 6.177 4.949 1.826 -0.3996 0.3550 0.1120 + 5818TIP3 H136323 6.159 4.857 1.843 -0.6488 0.3578 -0.1220 + 5818TIP3 H236324 6.233 4.949 1.748 -0.1282 0.3864 0.3064 + 5819TIP3 OH236325 2.271 3.971 8.016 -0.0953 -0.3110 -0.2324 + 5819TIP3 H136326 2.238 4.061 8.017 -1.5141 -0.8048 0.5063 + 5819TIP3 H236327 2.364 3.980 7.994 -0.4231 1.2551 -1.1886 + 5820TIP3 OH236328 2.117 2.621 9.487 0.0211 -0.2235 0.6225 + 5820TIP3 H136329 2.073 2.642 9.569 0.8043 -1.0300 1.2651 + 5820TIP3 H236330 2.203 2.589 9.513 -0.2967 -2.0263 -0.4079 + 5821TIP3 OH236331 1.132 6.650 6.592 -0.1942 0.3239 0.1151 + 5821TIP3 H136332 1.125 6.630 6.686 -0.5509 -0.2977 -0.0358 + 5821TIP3 H236333 1.091 6.575 6.549 1.2585 -0.0873 -0.6029 + 5822TIP3 OH236334 4.533 1.007 0.550 0.0051 0.0689 0.3017 + 5822TIP3 H136335 4.546 0.913 0.563 1.3527 0.3872 1.4913 + 5822TIP3 H236336 4.504 1.015 0.459 -0.8149 -1.5349 0.3905 + 5823TIP3 OH236337 2.948 4.548 7.480 -0.2024 0.1681 -0.2473 + 5823TIP3 H136338 2.903 4.464 7.487 -0.3100 0.1987 -0.5525 + 5823TIP3 H236339 3.025 4.539 7.536 -0.1509 -0.1765 -0.3756 + 5824TIP3 OH236340 0.323 5.991 0.555 0.0910 0.2732 -0.3067 + 5824TIP3 H136341 0.356 6.081 0.554 -1.3764 0.8520 -1.8531 + 5824TIP3 H236342 0.378 5.945 0.491 0.9017 0.0121 0.5511 + 5825TIP3 OH236343 2.491 5.362 7.733 -0.7185 0.0021 -0.1445 + 5825TIP3 H136344 2.580 5.340 7.704 -0.7635 -2.4094 1.2363 + 5825TIP3 H236345 2.434 5.318 7.669 -0.8782 -0.3530 0.2378 + 5826TIP3 OH236346 0.606 6.132 3.012 0.2546 0.5677 -0.1070 + 5826TIP3 H136347 0.662 6.166 2.942 -0.2172 -1.1026 -1.3608 + 5826TIP3 H236348 0.534 6.195 3.018 1.5806 2.0709 0.6640 + 5827TIP3 OH236349 4.866 5.308 0.557 -0.1454 0.0229 0.6145 + 5827TIP3 H136350 4.890 5.328 0.466 1.1446 -0.2528 0.8686 + 5827TIP3 H236351 4.776 5.338 0.565 -0.3163 -0.0399 -0.7855 + 5828TIP3 OH236352 2.456 4.830 0.058 -0.5176 -0.4099 -0.3488 + 5828TIP3 H136353 2.477 4.738 0.072 -0.1473 -0.2032 0.5832 + 5828TIP3 H236354 2.421 4.834 -0.031 2.7894 -0.8929 -1.8337 + 5829TIP3 OH236355 4.840 6.321 7.794 0.4955 0.5361 -0.3015 + 5829TIP3 H136356 4.770 6.383 7.816 -0.1884 -0.6861 1.1078 + 5829TIP3 H236357 4.819 6.292 7.705 -1.9330 -1.2158 0.7387 + 5830TIP3 OH236358 1.862 0.360 0.991 -0.4927 -0.3216 -0.1123 + 5830TIP3 H136359 1.855 0.375 1.085 -0.6937 0.2932 -0.2243 + 5830TIP3 H236360 1.773 0.338 0.963 -0.2027 -1.8759 0.0580 + 5831TIP3 OH236361 3.963 2.626 2.495 0.2279 0.4993 0.0268 + 5831TIP3 H136362 3.904 2.674 2.552 -1.0794 -0.1020 -0.7623 + 5831TIP3 H236363 3.959 2.536 2.527 0.5032 0.4046 -0.2002 + 5832TIP3 OH236364 0.816 5.713 8.857 -0.3141 0.1107 0.8162 + 5832TIP3 H136365 0.781 5.795 8.892 -0.4142 1.1522 -1.5918 + 5832TIP3 H236366 0.879 5.739 8.790 0.6689 -1.7990 0.9066 + 5833TIP3 OH236367 4.024 2.313 9.065 -0.6493 0.3745 -0.0706 + 5833TIP3 H136368 3.985 2.284 9.147 -0.9121 0.4957 -0.1481 + 5833TIP3 H236369 4.003 2.407 9.061 -2.2362 0.0081 -1.1380 + 5834TIP3 OH236370 2.049 6.247 0.826 0.4282 -0.9810 0.8725 + 5834TIP3 H136371 2.013 6.335 0.832 -1.1692 -1.2696 -2.6034 + 5834TIP3 H236372 1.995 6.195 0.885 0.0280 -0.0545 1.3436 + 5835TIP3 OH236373 6.338 2.046 7.440 -0.2873 -0.3113 -0.0928 + 5835TIP3 H136374 6.288 1.969 7.411 1.9925 -1.4966 -1.1700 + 5835TIP3 H236375 6.282 2.120 7.419 -2.7807 -1.6302 1.4079 + 5836TIP3 OH236376 1.314 6.203 1.386 0.1300 -0.2205 0.2952 + 5836TIP3 H136377 1.264 6.265 1.440 0.2255 1.3816 -1.3502 + 5836TIP3 H236378 1.249 6.167 1.326 0.3911 -0.4867 0.1704 + 5837TIP3 OH236379 0.584 0.832 0.478 -0.4221 0.3565 0.7449 + 5837TIP3 H136380 0.639 0.780 0.420 -1.8212 -0.5892 0.2058 + 5837TIP3 H236381 0.631 0.834 0.561 0.4161 -0.4309 0.3048 + 5838TIP3 OH236382 5.124 3.261 1.881 0.2240 -0.1683 0.3067 + 5838TIP3 H136383 5.174 3.188 1.918 1.9948 1.3093 1.0333 + 5838TIP3 H236384 5.191 3.324 1.855 -1.2639 1.6892 0.7732 + 5839TIP3 OH236385 3.027 0.106 8.244 -0.3855 0.3247 0.0616 + 5839TIP3 H136386 2.968 0.180 8.233 -1.3934 -0.5422 -0.5952 + 5839TIP3 H236387 2.984 0.049 8.307 -1.1156 -1.0980 -1.6260 + 5840TIP3 OH236388 2.686 1.761 8.896 -0.1759 -0.2478 0.3848 + 5840TIP3 H136389 2.604 1.723 8.926 -0.1906 0.0368 0.7052 + 5840TIP3 H236390 2.703 1.834 8.956 0.4907 -0.5255 0.5389 + 5841TIP3 OH236391 4.907 3.413 7.287 -0.1953 1.1064 0.4925 + 5841TIP3 H136392 4.845 3.360 7.237 1.4534 -0.0403 -0.4742 + 5841TIP3 H236393 4.933 3.483 7.228 -0.7567 1.7265 0.9806 + 5842TIP3 OH236394 1.961 1.144 2.053 0.0836 0.1322 -0.2783 + 5842TIP3 H136395 1.927 1.063 2.090 -0.0536 0.9708 1.5609 + 5842TIP3 H236396 1.928 1.146 1.963 -0.0023 -1.7657 -0.3193 + 5843TIP3 OH236397 5.983 1.542 1.117 -0.4492 -0.0116 0.2796 + 5843TIP3 H136398 6.022 1.590 1.045 -0.1557 0.6095 0.8463 + 5843TIP3 H236399 5.890 1.537 1.095 -0.5907 1.3521 0.5017 + 5844TIP3 OH236400 1.568 1.110 2.902 -0.0080 0.1915 0.0409 + 5844TIP3 H136401 1.473 1.119 2.892 -0.0486 0.9391 0.9108 + 5844TIP3 H236402 1.581 1.020 2.932 -0.5141 0.2988 0.5998 + 5845TIP3 OH236403 0.589 0.542 0.574 -0.2437 -0.4973 -0.6280 + 5845TIP3 H136404 0.530 0.610 0.543 -0.3093 0.1097 0.7664 + 5845TIP3 H236405 0.613 0.569 0.662 -0.0067 -2.1060 -0.1642 + 5846TIP3 OH236406 2.260 2.669 2.197 0.7012 0.1378 0.8678 + 5846TIP3 H136407 2.203 2.707 2.131 -0.0143 -0.7456 0.9592 + 5846TIP3 H236408 2.229 2.704 2.280 -0.8163 -1.5769 1.0946 + 5847TIP3 OH236409 0.705 4.920 0.317 -0.5233 0.6129 -0.2841 + 5847TIP3 H136410 0.729 4.830 0.297 0.3866 0.8951 -0.5394 + 5847TIP3 H236411 0.687 4.920 0.411 1.7255 0.5908 0.2142 + 5848TIP3 OH236412 6.371 3.776 7.638 -0.1603 0.0592 -0.1253 + 5848TIP3 H136413 6.333 3.849 7.588 0.8556 1.0029 0.4383 + 5848TIP3 H236414 6.340 3.789 7.727 1.7437 1.0959 0.4377 + 5849TIP3 OH236415 4.384 4.021 2.027 0.9852 -0.4475 0.7604 + 5849TIP3 H136416 4.376 4.020 2.123 -1.6607 1.0018 0.6517 + 5849TIP3 H236417 4.303 3.981 1.996 1.0080 0.6850 -0.8700 + 5850TIP3 OH236418 3.878 1.156 0.790 -0.4358 0.3742 -0.0519 + 5850TIP3 H136419 3.830 1.109 0.858 1.3485 -1.1993 0.2103 + 5850TIP3 H236420 3.921 1.228 0.836 2.9245 -2.1864 1.2256 + 5851TIP3 OH236421 1.349 3.083 7.792 -1.0588 -0.7122 -0.1856 + 5851TIP3 H136422 1.303 3.168 7.795 0.0613 0.1060 -3.1763 + 5851TIP3 H236423 1.282 3.021 7.763 -1.3277 -0.4087 -0.2333 + 5852TIP3 OH236424 0.370 3.017 1.491 0.6251 -0.5098 -0.2067 + 5852TIP3 H136425 0.366 2.960 1.415 -0.6661 -0.1003 -0.4627 + 5852TIP3 H236426 0.301 2.985 1.549 -0.2732 0.8989 -0.4526 + 5853TIP3 OH236427 2.195 4.568 2.312 -0.2747 0.7925 0.2714 + 5853TIP3 H136428 2.283 4.574 2.350 0.3659 0.2665 -1.0488 + 5853TIP3 H236429 2.154 4.496 2.361 0.4819 0.2070 0.0775 + 5854TIP3 OH236430 0.004 6.165 9.386 -0.9342 0.7765 -0.0646 + 5854TIP3 H136431 -0.044 6.093 9.344 -1.5484 -0.2028 2.2016 + 5854TIP3 H236432 -0.055 6.239 9.381 -1.6883 0.2278 0.5036 + 5855TIP3 OH236433 3.467 2.886 9.273 -0.4948 -0.5602 -0.5102 + 5855TIP3 H136434 3.436 2.818 9.214 -0.0299 -0.3241 -1.0388 + 5855TIP3 H236435 3.391 2.942 9.288 -0.6353 -0.6651 -0.8279 + 5856TIP3 OH236436 1.404 0.524 8.519 -0.2322 -0.0421 -0.5969 + 5856TIP3 H136437 1.394 0.465 8.445 0.5399 0.0569 -0.7852 + 5856TIP3 H236438 1.433 0.468 8.591 0.7010 0.1357 -0.8296 + 5857TIP3 OH236439 6.438 2.389 8.263 -0.5871 -0.0257 -0.3204 + 5857TIP3 H136440 6.420 2.447 8.189 0.7566 0.2195 -0.4712 + 5857TIP3 H236441 6.427 2.301 8.228 -2.3977 0.0890 -0.1506 + 5858TIP3 OH236442 4.469 1.069 1.141 -0.0852 -1.0149 -0.1944 + 5858TIP3 H136443 4.521 1.089 1.219 -1.9474 -1.6729 1.2942 + 5858TIP3 H236444 4.457 1.154 1.098 1.6586 -0.7668 -0.2620 + 5859TIP3 OH236445 2.165 5.048 0.281 -0.3357 -0.1656 -0.2795 + 5859TIP3 H136446 2.174 5.017 0.371 -0.1129 -1.5554 -0.7589 + 5859TIP3 H236447 2.255 5.057 0.250 -0.4221 -0.8137 -0.7271 + 5860TIP3 OH236448 4.187 1.037 2.774 -0.3370 -0.1327 -0.0275 + 5860TIP3 H136449 4.252 1.100 2.742 -0.7182 -0.1409 -0.8423 + 5860TIP3 H236450 4.237 0.956 2.787 0.2863 0.4704 1.6245 + 5861TIP3 OH236451 2.896 3.769 7.830 0.1381 0.3954 0.0175 + 5861TIP3 H136452 2.976 3.719 7.846 -1.3186 -1.9351 0.5615 + 5861TIP3 H236453 2.887 3.769 7.735 0.8104 0.7530 -0.0517 + 5862TIP3 OH236454 2.762 2.543 8.525 0.2003 0.5178 -0.1952 + 5862TIP3 H136455 2.719 2.620 8.487 0.5808 0.5018 -0.6816 + 5862TIP3 H236456 2.711 2.469 8.493 1.6870 0.3556 -2.4263 + 5863TIP3 OH236457 2.589 5.058 9.705 0.2989 -0.0642 -0.0150 + 5863TIP3 H136458 2.656 5.115 9.743 1.4852 -1.4562 0.0532 + 5863TIP3 H236459 2.521 5.119 9.676 -0.2106 1.1773 3.2911 + 5864TIP3 OH236460 0.012 0.225 8.223 -0.1029 -0.3394 0.5386 + 5864TIP3 H136461 -0.066 0.270 8.190 -0.9814 -1.0201 1.6109 + 5864TIP3 H236462 0.065 0.294 8.262 -0.2491 0.1097 -0.0536 + 5865TIP3 OH236463 5.614 2.186 9.671 -0.0045 0.0496 -0.3328 + 5865TIP3 H136464 5.643 2.241 9.744 -0.0569 -1.5175 0.9492 + 5865TIP3 H236465 5.563 2.116 9.713 -1.5026 0.0296 -2.0535 + 5866TIP3 OH236466 0.180 2.493 0.062 0.5290 0.4661 -0.0013 + 5866TIP3 H136467 0.180 2.483 -0.033 0.0257 1.6866 -0.1469 + 5866TIP3 H236468 0.218 2.411 0.094 1.1203 0.2127 -1.2653 + 5867TIP3 OH236469 1.304 6.241 7.335 -0.3865 0.5047 0.3032 + 5867TIP3 H136470 1.396 6.266 7.327 -0.0861 -0.2843 1.1110 + 5867TIP3 H236471 1.307 6.151 7.365 -1.4215 -0.9265 -3.4074 + 5868TIP3 OH236472 4.876 0.170 1.458 0.4295 -0.2503 0.0451 + 5868TIP3 H136473 4.841 0.209 1.377 1.5106 0.2523 -0.2008 + 5868TIP3 H236474 4.916 0.243 1.504 0.0905 -0.5974 0.9100 + 5869TIP3 OH236475 0.896 1.179 9.578 0.3931 0.3091 0.2699 + 5869TIP3 H136476 0.942 1.108 9.534 -0.9341 -1.4084 1.5602 + 5869TIP3 H236477 0.907 1.254 9.519 0.4621 -1.3506 -1.9568 + 5870TIP3 OH236478 6.584 6.423 9.283 0.3285 -0.1305 0.0105 + 5870TIP3 H136479 6.580 6.493 9.348 -0.7304 1.5897 -1.7889 + 5870TIP3 H236480 6.630 6.462 9.209 1.8018 -2.1428 -0.2082 + 5871TIP3 OH236481 1.937 2.014 9.753 -0.3490 0.2492 -0.1572 + 5871TIP3 H136482 1.978 1.940 9.797 0.7809 0.0686 -1.4532 + 5871TIP3 H236483 1.951 1.998 9.660 -1.1777 1.4775 -0.5241 + 5872TIP3 OH236484 2.875 4.367 7.736 0.0512 0.5319 -0.6004 + 5872TIP3 H136485 2.816 4.431 7.697 0.4774 0.3345 -1.6053 + 5872TIP3 H236486 2.889 4.302 7.666 -0.0197 -0.4120 0.2421 + 5873TIP3 OH236487 4.098 5.822 9.138 -0.2801 -0.2428 0.0394 + 5873TIP3 H136488 4.147 5.862 9.210 -0.8194 0.9863 -0.2545 + 5873TIP3 H236489 4.128 5.731 9.136 1.4858 0.2951 0.2980 + 5874TIP3 OH236490 2.913 3.920 1.358 0.5793 -0.0912 -0.3708 + 5874TIP3 H136491 2.960 3.854 1.409 0.3917 0.3383 0.3789 + 5874TIP3 H236492 2.837 3.942 1.412 -0.7470 -1.0829 -1.7381 + 5875TIP3 OH236493 0.015 3.075 9.055 0.6480 -0.3895 -0.3263 + 5875TIP3 H136494 -0.013 3.109 9.140 -0.9366 0.7962 -1.2619 + 5875TIP3 H236495 -0.061 3.028 9.021 2.2004 -3.4536 0.1227 + 5876TIP3 OH236496 1.136 3.370 2.710 0.4880 0.4273 0.0821 + 5876TIP3 H136497 1.118 3.423 2.788 1.4207 -0.3922 0.8897 + 5876TIP3 H236498 1.140 3.280 2.742 0.1373 -0.0157 -1.0555 + 5877TIP3 OH236499 2.241 0.689 1.150 0.3835 0.2574 0.3187 + 5877TIP3 H136500 2.229 0.672 1.056 -0.1926 0.2325 0.3946 + 5877TIP3 H236501 2.204 0.776 1.163 0.9182 0.4717 0.4350 + 5878TIP3 OH236502 6.244 3.249 9.491 -0.4683 -0.6572 0.1377 + 5878TIP3 H136503 6.185 3.279 9.422 -2.1885 -2.2729 0.8191 + 5878TIP3 H236504 6.277 3.165 9.459 0.1921 -0.5338 0.4801 + 5879TIP3 OH236505 5.705 1.496 2.000 -0.8045 -0.4758 -0.2667 + 5879TIP3 H136506 5.794 1.522 1.979 -0.7080 -0.7358 -0.1854 + 5879TIP3 H236507 5.715 1.429 2.068 -1.1223 0.8901 1.2032 + 5880TIP3 OH236508 5.046 6.693 6.897 -0.3395 -0.2395 0.0215 + 5880TIP3 H136509 5.111 6.750 6.855 0.0833 -0.9826 -0.3500 + 5880TIP3 H236510 5.052 6.610 6.849 -0.8745 -0.6314 0.6160 + 5881TIP3 OH236511 0.295 5.846 1.019 -0.1431 0.1521 -0.5574 + 5881TIP3 H136512 0.216 5.897 1.038 -0.7739 -1.5367 1.8171 + 5881TIP3 H236513 0.367 5.901 1.051 -0.5285 0.8556 -0.8853 + 5882TIP3 OH236514 1.275 0.454 2.354 -0.5093 0.7025 -0.4159 + 5882TIP3 H136515 1.349 0.514 2.346 0.1289 -0.1948 -1.6228 + 5882TIP3 H236516 1.315 0.371 2.383 -0.9809 0.1402 -1.3242 + 5883TIP3 OH236517 1.024 5.221 7.976 -0.4031 0.4591 -0.0890 + 5883TIP3 H136518 1.091 5.159 8.007 -1.2237 0.4882 1.8676 + 5883TIP3 H236519 0.942 5.173 7.983 -1.2359 2.0880 2.7447 + 5884TIP3 OH236520 2.573 1.802 2.363 0.2299 0.0492 0.1685 + 5884TIP3 H136521 2.568 1.845 2.449 -1.5403 -2.3280 1.3753 + 5884TIP3 H236522 2.654 1.751 2.366 -0.7188 -1.4553 1.2113 + 5885TIP3 OH236523 4.075 0.850 8.339 0.1261 0.7692 -0.7041 + 5885TIP3 H136524 4.035 0.889 8.417 1.4108 0.2203 0.2638 + 5885TIP3 H236525 4.027 0.768 8.327 1.1585 -0.0867 0.6919 + 5886TIP3 OH236526 3.032 0.837 7.483 0.7307 0.3920 -0.1495 + 5886TIP3 H136527 2.983 0.761 7.451 0.1788 0.0906 1.3385 + 5886TIP3 H236528 3.094 0.856 7.413 -0.5582 -0.0927 -1.4892 + 5887TIP3 OH236529 5.729 4.726 0.281 0.4755 -0.1986 -0.0859 + 5887TIP3 H136530 5.785 4.649 0.274 0.7543 -0.0064 -0.0015 + 5887TIP3 H236531 5.765 4.788 0.218 0.9979 0.3135 0.6992 + 5888TIP3 OH236532 1.070 3.539 1.223 0.3197 0.6310 0.2820 + 5888TIP3 H136533 1.062 3.463 1.282 -0.0801 -0.4435 -1.1150 + 5888TIP3 H236534 1.142 3.516 1.164 0.3616 1.4614 -0.0011 + 5889TIP3 OH236535 4.625 4.700 8.866 0.4238 -0.3530 0.4147 + 5889TIP3 H136536 4.539 4.677 8.832 0.0345 -0.0321 1.1699 + 5889TIP3 H236537 4.681 4.703 8.789 -0.6327 1.2743 -0.3298 + 5890TIP3 OH236538 4.427 0.449 0.837 -0.1104 0.2514 -0.2408 + 5890TIP3 H136539 4.335 0.429 0.856 0.0825 -2.3452 -1.6004 + 5890TIP3 H236540 4.426 0.540 0.807 -2.1971 0.3469 -0.0366 + 5891TIP3 OH236541 4.829 5.750 1.006 0.0442 -0.3895 -0.1572 + 5891TIP3 H136542 4.751 5.747 1.062 -0.0914 2.4975 -0.0556 + 5891TIP3 H236543 4.902 5.736 1.067 -0.2496 -0.2707 0.2316 + 5892TIP3 OH236544 2.927 2.438 1.789 0.4437 -0.2528 -0.1161 + 5892TIP3 H136545 2.901 2.357 1.834 3.0017 0.0094 2.1082 + 5892TIP3 H236546 3.022 2.436 1.789 0.5830 2.4995 -0.5227 + 5893TIP3 OH236547 5.288 6.582 9.414 0.1736 -0.2948 -0.8719 + 5893TIP3 H136548 5.342 6.661 9.415 -0.2018 -0.0245 0.2303 + 5893TIP3 H236549 5.212 6.606 9.360 0.0483 0.1285 -0.5223 + 5894TIP3 OH236550 1.132 2.080 0.574 -0.2926 0.0411 0.0578 + 5894TIP3 H136551 1.188 2.139 0.624 1.8347 -2.0614 0.3563 + 5894TIP3 H236552 1.164 2.086 0.484 -0.2042 -0.4538 0.0510 + 5895TIP3 OH236553 6.429 4.831 1.363 0.1481 -0.6043 0.1120 + 5895TIP3 H136554 6.441 4.748 1.317 4.0813 1.0617 -2.4316 + 5895TIP3 H236555 6.445 4.898 1.296 0.4065 2.1491 2.7139 + 5896TIP3 OH236556 3.678 3.743 3.181 -0.4297 -0.4663 -0.5938 + 5896TIP3 H136557 3.644 3.833 3.181 -0.8079 -0.5758 1.1083 + 5896TIP3 H236558 3.773 3.754 3.184 -0.4956 -0.0887 0.7127 + 5897TIP3 OH236559 3.246 5.885 7.433 0.1036 -0.4664 0.2817 + 5897TIP3 H136560 3.284 5.839 7.358 -0.4436 -2.3097 1.0824 + 5897TIP3 H236561 3.205 5.962 7.395 1.0569 -0.6085 -1.1195 + 5898TIP3 OH236562 3.901 5.924 8.213 0.1970 -0.1220 0.3390 + 5898TIP3 H136563 3.887 6.007 8.258 -0.5204 0.5537 -1.0739 + 5898TIP3 H236564 3.994 5.924 8.191 0.0605 0.6630 -0.2909 + 5899TIP3 OH236565 6.368 5.349 8.924 0.1250 0.2052 0.0924 + 5899TIP3 H136566 6.329 5.300 8.851 1.5053 0.9077 -1.1948 + 5899TIP3 H236567 6.342 5.302 9.002 -1.6812 -0.4072 -0.8338 + 5900TIP3 OH236568 3.575 4.204 0.819 -0.3916 -0.0649 -0.3690 + 5900TIP3 H136569 3.511 4.275 0.826 0.3175 0.6447 -0.8650 + 5900TIP3 H236570 3.531 4.128 0.858 -0.8495 0.8421 0.9681 + 5901TIP3 OH236571 2.398 1.105 1.435 0.4037 0.3626 -0.1783 + 5901TIP3 H136572 2.340 1.136 1.505 0.8618 -0.4186 0.5596 + 5901TIP3 H236573 2.353 1.030 1.398 0.2791 0.6255 -0.5674 + 5902TIP3 OH236574 3.676 1.709 8.870 -0.5224 0.1246 -0.0155 + 5902TIP3 H136575 3.598 1.751 8.833 -0.3539 -0.1555 -0.6965 + 5902TIP3 H236576 3.700 1.764 8.944 -0.0239 1.5337 -1.1719 + 5903TIP3 OH236577 0.836 3.529 1.063 -0.3145 0.3953 -0.4042 + 5903TIP3 H136578 0.913 3.541 1.119 1.2641 -0.9395 -2.1441 + 5903TIP3 H236579 0.769 3.495 1.122 0.8043 0.4279 0.9473 + 5904TIP3 OH236580 3.839 5.540 2.516 0.1694 -0.7040 0.0007 + 5904TIP3 H136581 3.842 5.536 2.611 0.4975 1.5563 0.1553 + 5904TIP3 H236582 3.753 5.576 2.496 1.1975 1.8601 -0.2901 + 5905TIP3 OH236583 3.568 1.148 7.164 -0.8690 -0.6240 0.4618 + 5905TIP3 H136584 3.528 1.072 7.207 -0.0128 -1.4363 -0.1372 + 5905TIP3 H236585 3.494 1.192 7.121 -1.1652 -2.0590 -0.5770 + 5906TIP3 OH236586 0.215 6.594 2.055 -0.3550 -0.3189 -0.4873 + 5906TIP3 H136587 0.280 6.538 2.097 2.0134 1.4073 -1.6526 + 5906TIP3 H236588 0.207 6.670 2.113 0.6693 0.6651 -1.5765 + 5907TIP3 OH236589 2.105 1.911 0.222 0.5190 -0.3747 0.5434 + 5907TIP3 H136590 2.179 1.969 0.244 -0.6630 0.5636 2.1891 + 5907TIP3 H236591 2.074 1.878 0.306 -1.2204 -0.3855 -0.0625 + 5908TIP3 OH236592 3.347 2.074 1.690 0.5107 0.2172 0.3451 + 5908TIP3 H136593 3.428 2.023 1.685 0.2066 -0.2728 0.3585 + 5908TIP3 H236594 3.371 2.151 1.742 1.7063 1.5519 -2.0274 + 5909TIP3 OH236595 0.363 6.042 1.961 0.3114 0.3335 -0.1787 + 5909TIP3 H136596 0.308 5.965 1.975 -0.6469 1.0498 0.0451 + 5909TIP3 H236597 0.324 6.111 2.015 0.8557 1.1174 -0.7560 + 5910TIP3 OH236598 5.525 5.866 2.503 -0.3540 0.4095 0.6958 + 5910TIP3 H136599 5.621 5.866 2.502 -0.3486 -0.2155 0.0285 + 5910TIP3 H236600 5.502 5.792 2.560 -0.4036 -0.9364 -0.9800 + 5911TIP3 OH236601 6.555 2.814 2.991 -0.0033 -0.6100 0.2022 + 5911TIP3 H136602 6.592 2.728 3.008 -0.1838 -0.6985 0.1532 + 5911TIP3 H236603 6.626 2.875 3.010 -0.0682 -0.7317 0.8612 + 5912TIP3 OH236604 6.275 2.269 9.412 -0.5650 -0.2274 0.0653 + 5912TIP3 H136605 6.351 2.211 9.415 -1.3748 -1.4177 -1.3014 + 5912TIP3 H236606 6.259 2.292 9.504 -0.1856 -2.1706 0.6682 + 5913TIP3 OH236607 5.860 4.203 9.652 0.9421 0.3691 -0.2864 + 5913TIP3 H136608 5.830 4.115 9.677 1.8321 -0.2798 -1.4224 + 5913TIP3 H236609 5.945 4.212 9.695 0.3076 1.2050 0.8565 + 5914TIP3 OH236610 4.150 3.195 7.496 0.0409 0.3980 -0.2708 + 5914TIP3 H136611 4.128 3.259 7.564 -3.0624 -0.2159 -0.5342 + 5914TIP3 H236612 4.109 3.230 7.417 1.7416 0.0103 -1.3730 + 5915TIP3 OH236613 5.923 0.368 1.697 0.6668 0.0490 -0.3946 + 5915TIP3 H136614 5.960 0.285 1.727 0.3969 -0.1649 -0.6502 + 5915TIP3 H236615 5.997 0.412 1.654 0.0796 -1.4892 -3.2069 + 5916TIP3 OH236616 1.589 5.326 6.964 -0.0347 -0.6507 0.3602 + 5916TIP3 H136617 1.553 5.238 6.974 -1.7411 -0.2537 -1.7489 + 5916TIP3 H236618 1.523 5.374 6.914 1.3575 1.5203 0.4811 + 5917TIP3 OH236619 4.758 5.596 0.429 -0.0037 -0.1769 0.2905 + 5917TIP3 H136620 4.722 5.548 0.354 -0.2879 -2.0572 1.5800 + 5917TIP3 H236621 4.681 5.629 0.476 -0.0463 -1.9626 1.5969 + 5918TIP3 OH236622 2.364 2.194 8.226 0.1916 -0.0864 -0.5316 + 5918TIP3 H136623 2.271 2.187 8.202 -0.3659 -2.3401 1.7711 + 5918TIP3 H236624 2.362 2.213 8.320 2.1074 0.3823 -0.5578 + 5919TIP3 OH236625 3.914 2.738 9.721 -0.3102 0.0155 -0.4356 + 5919TIP3 H136626 3.845 2.765 9.782 0.2590 -2.6566 1.5754 + 5919TIP3 H236627 3.995 2.767 9.764 0.0089 -0.1793 -0.9082 + 5920TIP3 OH236628 0.727 5.568 0.089 -0.1708 -0.2884 -0.4660 + 5920TIP3 H136629 0.753 5.534 0.003 0.3444 0.9856 -0.8396 + 5920TIP3 H236630 0.640 5.532 0.104 -0.9051 0.6403 -2.2123 + 5921TIP3 OH236631 1.492 4.260 9.991 -0.2424 -0.5736 0.0426 + 5921TIP3 H136632 1.568 4.273 10.048 -0.0096 1.2510 -0.6170 + 5921TIP3 H236633 1.429 4.325 10.020 0.4074 1.4149 -2.5903 + 5922TIP3 OH236634 2.712 6.701 1.466 -0.4507 0.5964 -0.2252 + 5922TIP3 H136635 2.690 6.713 1.559 -0.2225 -2.8421 0.4092 + 5922TIP3 H236636 2.629 6.678 1.425 -0.1937 -0.0207 -0.4077 + 5923TIP3 OH236637 4.531 2.521 0.304 0.2962 0.5081 -0.1150 + 5923TIP3 H136638 4.522 2.581 0.378 -2.4960 -1.7149 1.5461 + 5923TIP3 H236639 4.446 2.522 0.261 0.8721 -0.6556 -1.3474 + 5924TIP3 OH236640 2.187 4.344 7.425 0.0118 -0.1396 0.2175 + 5924TIP3 H136641 2.257 4.283 7.401 0.6498 0.9317 -0.6915 + 5924TIP3 H236642 2.128 4.344 7.349 1.5504 2.5569 -1.1138 + 5925TIP3 OH236643 5.437 5.098 7.210 -0.6481 0.0620 -0.3551 + 5925TIP3 H136644 5.424 5.065 7.121 -1.4581 -0.0575 -0.2034 + 5925TIP3 H236645 5.349 5.121 7.240 -0.6288 -1.4509 1.0299 + 5926TIP3 OH236646 5.918 5.168 7.392 -0.1738 -0.2684 0.5729 + 5926TIP3 H136647 5.833 5.211 7.382 -1.4537 -2.2204 2.2391 + 5926TIP3 H236648 5.977 5.237 7.422 -1.4606 0.8706 0.5689 + 5927TIP3 OH236649 2.238 4.236 7.928 -0.1960 0.3571 0.2299 + 5927TIP3 H136650 2.199 4.285 7.855 -0.8870 -1.1984 -0.4846 + 5927TIP3 H236651 2.317 4.286 7.951 -1.1034 2.0430 -0.1497 + 5928TIP3 OH236652 0.196 3.031 8.809 -0.0431 -0.0066 0.0353 + 5928TIP3 H136653 0.220 3.112 8.764 3.2589 0.1836 1.8263 + 5928TIP3 H236654 0.158 3.059 8.892 -1.0997 -0.3581 -0.3056 + 5929TIP3 OH236655 6.056 4.479 2.531 0.2767 0.5510 -0.0449 + 5929TIP3 H136656 6.151 4.491 2.533 0.2655 0.5892 0.7986 + 5929TIP3 H236657 6.027 4.529 2.454 1.0042 -0.0211 -0.7007 + 5930TIP3 OH236658 2.119 1.676 7.434 -0.2841 0.3359 -0.4056 + 5930TIP3 H136659 2.213 1.667 7.417 0.0030 1.1007 0.6534 + 5930TIP3 H236660 2.077 1.634 7.360 0.9116 -1.7908 0.0358 + 5931TIP3 OH236661 4.088 3.376 7.692 -0.1847 -0.4589 0.3325 + 5931TIP3 H136662 4.090 3.461 7.648 0.5560 -0.9189 -0.5553 + 5931TIP3 H236663 4.169 3.373 7.743 -1.2076 0.2221 2.0856 + 5932TIP3 OH236664 4.900 2.550 9.044 -0.6793 -0.3543 0.6078 + 5932TIP3 H136665 4.851 2.616 8.994 -0.5572 0.6652 1.7760 + 5932TIP3 H236666 4.910 2.589 9.130 3.8606 0.3935 -0.0188 + 5933TIP3 OH236667 6.085 4.677 2.316 0.2884 -0.0334 -0.4884 + 5933TIP3 H136668 6.002 4.673 2.268 -0.7268 2.0086 0.9058 + 5933TIP3 H236669 6.113 4.768 2.308 1.4663 -0.2767 0.5435 + 5934TIP3 OH236670 1.185 4.928 8.823 0.1299 0.1962 -0.6258 + 5934TIP3 H136671 1.118 4.995 8.836 -1.8167 -1.4524 -1.5234 + 5934TIP3 H236672 1.152 4.851 8.869 1.2343 -0.7863 -1.4014 + 5935TIP3 OH236673 4.416 6.140 1.874 0.4131 -0.1591 0.4020 + 5935TIP3 H136674 4.384 6.174 1.958 -1.0008 1.5546 -0.7486 + 5935TIP3 H236675 4.511 6.139 1.883 0.2758 -0.5384 2.1987 + 5936TIP3 OH236676 2.651 2.350 7.892 -0.3289 0.2258 -0.1789 + 5936TIP3 H136677 2.591 2.372 7.821 -1.7702 0.2559 1.0077 + 5936TIP3 H236678 2.684 2.435 7.922 0.2372 0.2164 -0.7391 + 5937TIP3 OH236679 3.266 2.381 8.114 -0.0124 0.6630 0.2253 + 5937TIP3 H136680 3.226 2.319 8.174 2.9780 0.3881 2.1455 + 5937TIP3 H236681 3.309 2.326 8.048 -1.0279 0.8922 -0.6577 + 5938TIP3 OH236682 2.719 6.623 7.433 -0.0403 -0.0570 0.0202 + 5938TIP3 H136683 2.754 6.630 7.344 -1.3649 1.7794 -0.4149 + 5938TIP3 H236684 2.771 6.687 7.483 -1.4198 1.3012 -0.2109 + 5939TIP3 OH236685 0.317 0.378 1.522 -0.5932 -0.3784 0.4420 + 5939TIP3 H136686 0.398 0.358 1.569 0.7251 -0.9262 -1.8968 + 5939TIP3 H236687 0.290 0.295 1.484 -0.3225 0.3869 -1.5606 + 5940TIP3 OH236688 2.741 5.922 8.985 -0.8722 0.3359 -0.6263 + 5940TIP3 H136689 2.684 5.846 8.973 -0.5802 0.3274 -2.1683 + 5940TIP3 H236690 2.686 5.997 8.964 -0.1631 0.2796 -3.0220 + 5941TIP3 OH236691 0.059 1.891 2.960 -0.4440 0.3593 0.1301 + 5941TIP3 H136692 -0.016 1.834 2.975 -0.9944 1.0756 0.1440 + 5941TIP3 H236693 0.063 1.902 2.865 -1.6882 2.0267 0.2133 + 5942TIP3 OH236694 0.654 2.190 8.327 0.0234 -0.2397 -0.3174 + 5942TIP3 H136695 0.745 2.219 8.328 -0.0705 0.1160 1.6916 + 5942TIP3 H236696 0.629 2.193 8.235 1.9402 -0.0505 -0.8682 + 5943TIP3 OH236697 5.523 4.392 2.155 0.3439 -0.0274 -0.0307 + 5943TIP3 H136698 5.458 4.359 2.217 0.5897 0.3582 0.4398 + 5943TIP3 H236699 5.605 4.393 2.205 0.4079 0.9523 -0.1382 + 5944TIP3 OH236700 6.087 5.885 0.369 0.1409 0.1353 0.0431 + 5944TIP3 H136701 6.177 5.888 0.402 -0.3572 -0.6030 1.5963 + 5944TIP3 H236702 6.037 5.936 0.433 -0.4673 1.0729 -1.1506 + 5945TIP3 OH236703 3.439 4.203 0.163 -0.1921 -0.1292 0.2152 + 5945TIP3 H136704 3.461 4.161 0.080 -0.1069 -0.7883 0.5619 + 5945TIP3 H236705 3.491 4.156 0.228 -0.9952 -0.2735 0.7674 + 5946TIP3 OH236706 3.325 4.257 7.651 -0.0115 -0.3500 0.1764 + 5946TIP3 H136707 3.387 4.267 7.579 -0.5760 -0.3793 -0.3185 + 5946TIP3 H236708 3.372 4.204 7.716 0.3657 -0.6493 -0.3347 + 5947TIP3 OH236709 0.413 3.554 7.721 -0.3232 0.2963 -0.5177 + 5947TIP3 H136710 0.343 3.488 7.719 0.6957 -0.8058 -1.3362 + 5947TIP3 H236711 0.493 3.504 7.704 0.8954 1.2752 1.8752 + 5948TIP3 OH236712 1.095 2.226 9.166 0.3537 0.4645 0.6436 + 5948TIP3 H136713 1.117 2.290 9.097 2.2523 -1.3804 -0.5723 + 5948TIP3 H236714 1.101 2.141 9.122 -1.1807 -0.6424 2.4430 + 5949TIP3 OH236715 0.578 3.053 7.984 0.3986 -0.0236 0.1808 + 5949TIP3 H136716 0.554 2.975 7.935 2.2003 -0.3308 -0.2773 + 5949TIP3 H236717 0.496 3.083 8.023 -1.3739 0.8163 -3.7442 + 5950TIP3 OH236718 6.080 1.053 1.005 -0.0943 -0.2804 0.5749 + 5950TIP3 H136719 6.076 0.977 1.063 -1.9333 0.4724 1.5271 + 5950TIP3 H236720 6.003 1.045 0.949 0.7316 -0.0934 -0.6182 + 5951TIP3 OH236721 2.680 6.352 7.252 0.2079 0.1884 0.4534 + 5951TIP3 H136722 2.627 6.274 7.271 -1.6709 1.6156 1.3151 + 5951TIP3 H236723 2.747 6.352 7.320 -0.8083 0.2230 1.4763 + 5952TIP3 OH236724 6.265 3.604 7.350 0.0402 0.5810 -0.0307 + 5952TIP3 H136725 6.177 3.642 7.344 0.5031 1.5110 -1.7725 + 5952TIP3 H236726 6.287 3.608 7.443 -0.9774 2.2573 0.1838 + 5953TIP3 OH236727 4.350 2.944 8.161 0.5476 0.6716 0.5088 + 5953TIP3 H136728 4.355 2.915 8.070 0.4486 0.3779 0.5980 + 5953TIP3 H236729 4.358 2.864 8.213 -0.5071 0.7078 0.7407 + 5954TIP3 OH236730 6.197 2.383 0.901 -0.0136 -1.0865 -0.2891 + 5954TIP3 H136731 6.144 2.320 0.951 -0.8445 -0.0128 0.2316 + 5954TIP3 H236732 6.251 2.426 0.967 1.3381 -1.9622 -0.7819 + 5955TIP3 OH236733 4.615 5.105 8.705 0.7880 0.4768 -0.2840 + 5955TIP3 H136734 4.668 5.062 8.638 -0.0921 1.8389 -1.9429 + 5955TIP3 H236735 4.658 5.189 8.719 0.3330 0.6582 0.0359 + 5956TIP3 OH236736 2.458 6.699 1.366 -0.0350 0.1289 -0.5266 + 5956TIP3 H136737 2.395 6.627 1.363 0.4257 -0.2659 -3.5663 + 5956TIP3 H236738 2.411 6.774 1.328 0.1710 0.8908 0.6690 + 5957TIP3 OH236739 2.468 4.572 0.000 -0.2118 -0.4288 0.2186 + 5957TIP3 H136740 2.493 4.480 0.002 -0.1709 -0.4285 -0.2907 + 5957TIP3 H236741 2.454 4.592 -0.093 -1.3526 -0.2296 0.4135 + 5958TIP3 OH236742 4.391 2.258 0.607 0.4332 0.4305 -0.5275 + 5958TIP3 H136743 4.426 2.345 0.626 -2.8152 1.9138 -0.6821 + 5958TIP3 H236744 4.296 2.268 0.614 -0.2394 -2.5007 -3.0445 + 5959TIP3 OH236745 2.196 4.910 0.525 0.5154 0.3351 0.3575 + 5959TIP3 H136746 2.183 4.822 0.560 0.6193 0.4989 0.8165 + 5959TIP3 H236747 2.187 4.967 0.601 -0.0167 0.7569 -0.0241 + 5960TIP3 OH236748 0.604 2.631 2.229 -0.0672 -0.0675 -0.2899 + 5960TIP3 H136749 0.541 2.619 2.299 1.2754 -1.2970 0.7754 + 5960TIP3 H236750 0.688 2.606 2.267 1.0003 0.9359 -1.8234 + 5961TIP3 OH236751 1.569 3.016 2.235 -0.5459 -0.5019 0.3749 + 5961TIP3 H136752 1.629 3.076 2.279 1.6089 -2.1810 -0.1024 + 5961TIP3 H236753 1.517 2.977 2.306 -0.0588 -0.0946 0.9583 + 5962TIP3 OH236754 2.884 2.197 1.964 0.0122 0.1874 -0.1141 + 5962TIP3 H136755 2.851 2.245 2.040 -1.0939 -2.3391 1.1263 + 5962TIP3 H236756 2.978 2.190 1.979 0.2432 2.0616 -0.4435 + 5963TIP3 OH236757 1.452 3.423 7.717 0.2549 -0.4860 0.1535 + 5963TIP3 H136758 1.410 3.384 7.641 -0.8684 0.7715 0.1083 + 5963TIP3 H236759 1.543 3.393 7.712 0.2627 -0.2237 -1.8232 + 5964TIP3 OH236760 4.822 6.571 8.991 -0.1203 0.1731 -0.2548 + 5964TIP3 H136761 4.825 6.479 9.017 1.7142 -0.2846 -1.8483 + 5964TIP3 H236762 4.729 6.590 8.980 -0.4884 -1.8734 -1.1246 + 5965TIP3 OH236763 0.893 6.444 7.717 -0.1814 0.4195 -0.1009 + 5965TIP3 H136764 0.826 6.427 7.651 0.0943 0.1265 -0.3073 + 5965TIP3 H236765 0.902 6.539 7.719 0.4470 0.3937 -1.1282 + 5966TIP3 OH236766 6.066 1.205 9.219 0.3779 -0.5214 0.2429 + 5966TIP3 H136767 6.045 1.279 9.162 2.5137 0.2316 0.3270 + 5966TIP3 H236768 6.045 1.128 9.167 -2.1598 0.0763 0.2598 + 5967TIP3 OH236769 2.594 3.033 2.645 0.1447 0.4069 0.0930 + 5967TIP3 H136770 2.520 2.973 2.656 -0.0055 0.3102 -1.2312 + 5967TIP3 H236771 2.565 3.114 2.686 -1.5998 1.0433 -2.1578 + 5968TIP3 OH236772 1.395 1.985 7.640 0.0959 -0.2215 0.2047 + 5968TIP3 H136773 1.320 2.037 7.667 1.6151 1.9374 0.4919 + 5968TIP3 H236774 1.357 1.907 7.600 -2.2631 0.4572 0.9620 + 5969TIP3 OH236775 6.215 5.501 9.523 0.6982 0.2130 -0.5079 + 5969TIP3 H136776 6.173 5.586 9.537 0.6647 0.1238 -0.0322 + 5969TIP3 H236777 6.240 5.473 9.611 0.1523 -0.5504 -0.5853 + 5970TIP3 OH236778 5.774 4.323 8.374 -0.0693 -0.3333 -0.0531 + 5970TIP3 H136779 5.707 4.258 8.350 0.0256 -0.7944 0.8850 + 5970TIP3 H236780 5.748 4.402 8.328 -0.8067 -0.7324 -0.3461 + 5971TIP3 OH236781 1.341 1.498 8.061 -0.6175 0.0761 0.1518 + 5971TIP3 H136782 1.342 1.446 8.142 0.9832 3.0031 2.2049 + 5971TIP3 H236783 1.419 1.469 8.013 -2.1129 -2.3882 -0.9604 + 5972TIP3 OH236784 5.357 3.388 1.799 -0.0579 0.3768 -0.7332 + 5972TIP3 H136785 5.327 3.358 1.714 0.0074 0.2001 -0.6933 + 5972TIP3 H236786 5.447 3.417 1.784 0.5964 -1.3308 -0.3594 + 5973TIP3 OH236787 2.428 5.491 9.531 -0.2064 -0.1233 -0.4817 + 5973TIP3 H136788 2.450 5.527 9.445 1.1299 0.1167 -0.0565 + 5973TIP3 H236789 2.504 5.512 9.586 0.7517 -3.6566 -0.2170 + 5974TIP3 OH236790 4.354 1.602 0.006 0.2593 -0.2469 -0.5830 + 5974TIP3 H136791 4.287 1.667 0.028 -0.2973 -0.6764 -0.9922 + 5974TIP3 H236792 4.323 1.563 -0.075 1.2135 -0.1765 -0.9855 + 5975TIP3 OH236793 6.512 1.836 9.541 0.0481 -0.2796 -0.3818 + 5975TIP3 H136794 6.466 1.818 9.459 0.3824 -1.6941 -0.2805 + 5975TIP3 H236795 6.508 1.932 9.550 -1.7169 -0.2478 -1.0277 + 5976TIP3 OH236796 4.987 4.675 0.926 -0.0165 -0.1563 0.0632 + 5976TIP3 H136797 5.015 4.726 0.850 -0.2325 0.9656 0.7021 + 5976TIP3 H236798 5.058 4.687 0.990 0.3766 -1.4571 -0.1031 + 5977TIP3 OH236799 0.314 5.869 6.742 0.0707 0.0222 -0.2150 + 5977TIP3 H136800 0.262 5.801 6.699 -0.1760 0.3383 -0.4194 + 5977TIP3 H236801 0.254 5.943 6.752 -0.2654 -0.4881 1.8579 + 5978TIP3 OH236802 4.695 6.101 2.429 -0.1784 -0.5337 0.0372 + 5978TIP3 H136803 4.690 6.106 2.524 -0.5868 -0.0271 -0.0055 + 5978TIP3 H236804 4.625 6.040 2.405 -1.5982 1.0601 -0.0745 + 5979TIP3 OH236805 5.061 4.404 3.033 -0.1690 -0.4016 0.5391 + 5979TIP3 H136806 5.056 4.310 3.016 -1.1941 -0.2966 0.1972 + 5979TIP3 H236807 5.151 4.418 3.063 -0.5389 -1.7831 2.4522 + 5980TIP3 OH236808 6.350 0.139 9.075 0.2733 -0.2875 -0.1957 + 5980TIP3 H136809 6.403 0.083 9.020 -0.0532 0.7140 -1.5794 + 5980TIP3 H236810 6.261 0.104 9.066 0.1786 0.0289 -0.5292 + 5981TIP3 OH236811 2.417 5.012 7.475 -0.8750 -0.4833 0.1777 + 5981TIP3 H136812 2.377 4.966 7.549 0.4975 -1.8138 0.1680 + 5981TIP3 H236813 2.386 4.964 7.398 -0.0752 -0.9337 0.1147 + 5982TIP3 OH236814 3.243 6.694 2.244 -0.3406 -0.3123 0.0139 + 5982TIP3 H136815 3.273 6.750 2.173 -0.6653 1.5094 1.2572 + 5982TIP3 H236816 3.315 6.694 2.308 -0.1286 -1.7690 -0.1837 + 5983TIP3 OH236817 5.160 2.297 0.643 -0.1307 0.1458 -0.6144 + 5983TIP3 H136818 5.075 2.253 0.644 -0.4394 0.7530 0.3992 + 5983TIP3 H236819 5.215 2.246 0.703 0.6403 -1.0164 -2.2408 + 5984TIP3 OH236820 0.872 0.562 9.778 -0.2928 -0.9181 0.3584 + 5984TIP3 H136821 0.940 0.629 9.766 -0.7049 -1.0243 -4.4441 + 5984TIP3 H236822 0.918 0.479 9.770 -0.4925 -1.1010 1.0476 + 5985TIP3 OH236823 1.480 4.337 7.887 -0.1316 0.2930 0.1906 + 5985TIP3 H136824 1.402 4.393 7.882 0.5977 1.3474 0.3120 + 5985TIP3 H236825 1.462 4.265 7.826 -1.7859 -0.2512 1.2584 + 5986TIP3 OH236826 4.624 2.646 2.542 -0.0547 -0.1257 -0.8272 + 5986TIP3 H136827 4.567 2.722 2.556 -1.0220 -0.3683 -3.0570 + 5986TIP3 H236828 4.659 2.626 2.629 -1.2443 1.7013 0.1367 + 5987TIP3 OH236829 0.196 5.292 7.923 -0.1419 0.2359 -0.6817 + 5987TIP3 H136830 0.216 5.242 7.843 0.9956 -0.4229 -0.0253 + 5987TIP3 H236831 0.253 5.369 7.918 0.2130 0.0029 -0.3471 + 5988TIP3 OH236832 6.193 6.199 9.835 -0.0533 -0.0803 -0.2760 + 5988TIP3 H136833 6.196 6.294 9.849 -0.3975 0.0597 -1.1289 + 5988TIP3 H236834 6.272 6.166 9.878 -0.4114 0.4725 0.8594 + 5989TIP3 OH236835 6.501 5.852 8.686 0.0892 -0.5043 0.2749 + 5989TIP3 H136836 6.478 5.761 8.701 -3.2593 -0.0176 -1.0801 + 5989TIP3 H236837 6.498 5.893 8.772 1.7599 -1.6254 0.9112 + 5990TIP3 OH236838 4.893 0.161 9.152 -0.2315 -0.7099 -0.3511 + 5990TIP3 H136839 4.947 0.240 9.157 0.7142 -1.4015 0.8351 + 5990TIP3 H236840 4.812 0.191 9.111 -0.7536 1.3713 1.9105 + 5991TIP3 OH236841 5.099 2.200 1.326 -0.4899 -0.7054 0.7464 + 5991TIP3 H136842 5.123 2.129 1.267 -2.4122 -1.8272 1.2134 + 5991TIP3 H236843 5.173 2.207 1.387 0.4275 -1.1918 -0.2873 + 5992TIP3 OH236844 4.528 6.564 7.058 0.2013 0.0342 -0.5883 + 5992TIP3 H136845 4.572 6.590 6.977 2.4217 0.9924 0.8199 + 5992TIP3 H236846 4.501 6.647 7.097 -0.5254 -0.3957 -0.1664 + 5993TIP3 OH236847 3.693 2.823 9.439 -1.2254 -0.0588 -0.1732 + 5993TIP3 H136848 3.711 2.731 9.417 1.3980 0.4674 -0.5849 + 5993TIP3 H236849 3.629 2.851 9.374 -0.5560 -1.0789 -1.3194 + 5994TIP3 OH236850 0.673 6.555 7.499 -0.2382 0.8299 0.3417 + 5994TIP3 H136851 0.714 6.638 7.520 -2.0667 1.4597 1.7025 + 5994TIP3 H236852 0.583 6.578 7.475 -0.7721 -0.7469 0.7230 + 5995TIP3 OH236853 4.953 5.714 1.515 -0.2570 -0.3638 -0.2997 + 5995TIP3 H136854 4.939 5.784 1.580 3.2302 -0.1187 0.3749 + 5995TIP3 H236855 4.985 5.640 1.566 -0.2152 -1.1594 -1.4406 + 5996TIP3 OH236856 1.310 0.857 2.131 1.0749 -0.2763 -0.1730 + 5996TIP3 H136857 1.307 0.869 2.226 -1.4159 1.7736 -0.3961 + 5996TIP3 H236858 1.234 0.804 2.112 0.6744 0.6240 -1.1413 + 5997TIP3 OH236859 4.733 4.782 8.605 0.3761 -0.1541 0.4333 + 5997TIP3 H136860 4.730 4.755 8.513 -0.5077 0.5248 0.2552 + 5997TIP3 H236861 4.826 4.799 8.621 0.4073 0.8773 -0.6891 + 5998TIP3 OH236862 5.901 4.994 8.205 0.5836 0.0562 -0.2637 + 5998TIP3 H136863 5.838 4.945 8.258 0.5357 -0.8550 -1.1326 + 5998TIP3 H236864 5.857 5.077 8.186 0.7707 0.5941 1.4397 + 5999TIP3 OH236865 1.892 6.185 8.696 0.9630 0.0513 -0.2801 + 5999TIP3 H136866 1.902 6.091 8.709 2.4712 0.3199 0.7780 + 5999TIP3 H236867 1.848 6.193 8.611 1.2451 -1.5884 -0.6108 + 6000TIP3 OH236868 2.466 4.009 0.570 -0.1999 0.3967 0.4533 + 6000TIP3 H136869 2.429 3.957 0.499 -0.6323 1.7276 -0.3221 + 6000TIP3 H236870 2.434 3.966 0.650 -1.3240 0.0383 -0.1709 + 6001TIP3 OH236871 0.232 0.122 0.132 -0.3302 -0.1996 0.1741 + 6001TIP3 H136872 0.207 0.158 0.218 0.9493 -0.6646 0.7632 + 6001TIP3 H236873 0.304 0.062 0.151 2.7654 2.5769 -1.5618 + 6002TIP3 OH236874 4.884 5.218 2.459 0.3067 -0.4023 0.0085 + 6002TIP3 H136875 4.853 5.308 2.473 -0.9140 -1.2178 3.6623 + 6002TIP3 H236876 4.821 5.179 2.400 -0.1234 0.6550 -0.2561 + 6003TIP3 OH236877 2.719 6.215 0.747 -0.3335 -0.4512 0.2699 + 6003TIP3 H136878 2.716 6.298 0.795 0.6505 0.3769 -1.0263 + 6003TIP3 H236879 2.729 6.241 0.656 -0.4434 -2.0095 -0.2124 + 6004TIP3 OH236880 5.512 0.253 0.536 0.1981 -0.0637 0.0407 + 6004TIP3 H136881 5.448 0.258 0.464 0.8193 -0.2249 -0.5323 + 6004TIP3 H236882 5.484 0.322 0.597 0.5065 1.0853 -1.0547 + 6005TIP3 OH236883 5.871 4.350 2.076 0.4970 -0.4334 0.4859 + 6005TIP3 H136884 5.801 4.286 2.070 0.8173 -0.8289 0.8790 + 6005TIP3 H236885 5.828 4.434 2.063 0.2236 -0.7793 -1.0154 + 6006TIP3 OH236886 3.273 1.844 9.112 -0.7194 0.1277 -0.2228 + 6006TIP3 H136887 3.218 1.780 9.157 -0.6129 -0.9591 -1.5757 + 6006TIP3 H236888 3.247 1.838 9.020 2.0260 -0.8888 -1.0362 + 6007TIP3 OH236889 2.082 1.175 0.223 -0.3521 0.0904 -0.6900 + 6007TIP3 H136890 2.091 1.226 0.142 -0.1831 2.6171 0.7999 + 6007TIP3 H236891 1.992 1.191 0.251 -0.1978 -0.2036 -0.0178 + 6008TIP3 OH236892 4.347 6.120 9.298 0.4163 -0.3781 -0.1457 + 6008TIP3 H136893 4.280 6.095 9.361 2.1008 -1.3356 1.3764 + 6008TIP3 H236894 4.322 6.208 9.270 0.3681 0.7565 3.0611 + 6009TIP3 OH236895 5.782 5.430 8.250 -0.1140 0.3465 -0.0842 + 6009TIP3 H136896 5.875 5.422 8.228 -0.8517 -0.8944 -3.2341 + 6009TIP3 H236897 5.758 5.344 8.284 -0.1858 0.5835 0.4745 + 6010TIP3 OH236898 3.479 3.337 9.457 0.0169 -0.2942 0.1633 + 6010TIP3 H136899 3.413 3.269 9.469 -0.1835 -0.0265 0.5971 + 6010TIP3 H236900 3.562 3.294 9.475 -0.1008 -0.4466 0.3348 + 6011TIP3 OH236901 0.627 4.642 1.102 -0.2676 -0.0879 -0.0199 + 6011TIP3 H136902 0.570 4.643 1.025 -0.2003 2.0148 -0.1007 + 6011TIP3 H236903 0.579 4.691 1.168 -0.1950 -1.6202 1.2183 + 6012TIP3 OH236904 3.113 2.911 0.217 -0.2382 -0.6511 -0.2226 + 6012TIP3 H136905 3.074 2.825 0.201 -2.9206 0.4801 -0.2939 + 6012TIP3 H236906 3.134 2.945 0.131 -1.4942 -0.2826 -0.4085 + 6013TIP3 OH236907 1.266 5.847 8.838 0.5772 -0.3870 0.3000 + 6013TIP3 H136908 1.292 5.865 8.748 -0.9556 1.5435 0.1530 + 6013TIP3 H236909 1.216 5.766 8.833 2.0867 -1.3278 -0.2265 + 6014TIP3 OH236910 0.866 0.711 6.913 -0.2799 0.2095 0.2278 + 6014TIP3 H136911 0.811 0.689 6.838 1.8803 0.1519 -1.4389 + 6014TIP3 H236912 0.903 0.627 6.941 0.3366 0.4576 0.1717 + 6015TIP3 OH236913 5.914 4.982 0.903 -0.3862 0.2674 -0.2184 + 6015TIP3 H136914 5.831 5.022 0.878 -0.5185 0.9573 1.2177 + 6015TIP3 H236915 5.981 5.040 0.868 -0.4312 -0.7220 -2.1077 + 6016TIP3 OH236916 2.148 6.039 2.673 -0.3549 0.3012 0.1374 + 6016TIP3 H136917 2.100 6.037 2.756 -0.9956 0.0577 -0.2292 + 6016TIP3 H236918 2.093 6.092 2.615 0.8342 1.7770 0.3034 + 6017TIP3 OH236919 4.912 4.081 1.958 -0.2123 0.3641 0.1821 + 6017TIP3 H136920 4.893 3.992 1.931 -0.2681 0.7740 -1.2178 + 6017TIP3 H236921 4.890 4.135 1.882 0.5480 1.4899 0.7207 + 6018TIP3 OH236922 3.561 1.416 0.883 -0.4385 0.5986 0.1405 + 6018TIP3 H136923 3.598 1.330 0.903 -0.8910 0.1067 -1.0594 + 6018TIP3 H236924 3.574 1.467 0.963 -0.7969 -0.7946 1.1280 + 6019TIP3 OH236925 0.072 2.471 1.266 0.2358 0.3810 -0.6958 + 6019TIP3 H136926 0.037 2.535 1.205 -0.8311 -0.1153 -0.6338 + 6019TIP3 H236927 0.097 2.397 1.210 -2.0470 -0.6516 -0.4809 + 6020TIP3 OH236928 6.426 0.746 9.081 -0.4575 0.6238 0.1597 + 6020TIP3 H136929 6.475 0.697 9.147 -1.1345 -0.1487 0.1036 + 6020TIP3 H236930 6.334 0.723 9.097 -0.7925 1.8403 0.0967 + 6021TIP3 OH236931 5.938 1.543 8.423 -0.1675 -0.2482 0.4009 + 6021TIP3 H136932 5.867 1.494 8.381 0.2307 -0.8869 0.4644 + 6021TIP3 H236933 5.894 1.600 8.485 -0.6343 -0.5688 0.3664 + 6022TIP3 OH236934 4.639 1.618 7.674 0.2821 0.2657 0.0929 + 6022TIP3 H136935 4.708 1.676 7.707 -0.4424 0.9474 0.4596 + 6022TIP3 H236936 4.683 1.535 7.659 0.9618 0.3410 1.4309 + 6023TIP3 OH236937 1.081 1.302 0.450 -0.8102 -0.3753 0.0548 + 6023TIP3 H136938 1.052 1.293 0.541 -0.0054 0.4384 0.4084 + 6023TIP3 H236939 1.141 1.229 0.436 1.3200 1.0623 1.1240 + 6024TIP3 OH236940 6.033 2.291 8.281 0.1471 -0.2034 1.0147 + 6024TIP3 H136941 6.000 2.368 8.234 0.3620 -0.3082 0.6917 + 6024TIP3 H236942 6.104 2.325 8.336 1.4042 -0.4336 -0.3967 + 6025TIP3 OH236943 5.462 5.057 1.979 0.0023 0.1354 0.0452 + 6025TIP3 H136944 5.554 5.043 2.002 0.1338 -1.4245 -1.2476 + 6025TIP3 H236945 5.415 4.988 2.025 -0.1842 -0.6352 -1.2504 + 6026TIP3 OH236946 3.500 0.029 2.073 0.0379 -0.6272 -0.2451 + 6026TIP3 H136947 3.559 0.010 2.145 -1.3734 -1.0913 0.8320 + 6026TIP3 H236948 3.549 0.004 1.994 0.8749 -2.0354 0.6846 + 6027TIP3 OH236949 0.080 0.597 9.348 -0.2975 -0.2661 -0.2931 + 6027TIP3 H136950 0.166 0.629 9.323 -0.5782 0.8255 0.0566 + 6027TIP3 H236951 0.021 0.628 9.279 -0.6717 0.5651 0.3678 + 6028TIP3 OH236952 4.248 4.630 0.142 0.4969 0.2956 0.1420 + 6028TIP3 H136953 4.215 4.718 0.125 -1.4038 -0.2749 0.6204 + 6028TIP3 H236954 4.204 4.574 0.078 1.1962 -0.4124 0.2497 + 6029TIP3 OH236955 6.418 3.460 2.777 0.4684 -0.6926 -0.1517 + 6029TIP3 H136956 6.371 3.377 2.782 -0.2588 -0.4846 -2.5006 + 6029TIP3 H236957 6.352 3.527 2.795 0.1567 -0.4725 -1.9865 + 6030TIP3 OH236958 1.354 0.347 9.057 0.1710 0.6603 0.5518 + 6030TIP3 H136959 1.281 0.383 9.106 -1.0378 2.1637 -2.1429 + 6030TIP3 H236960 1.327 0.259 9.033 -0.1646 0.7221 0.7071 + 6031TIP3 OH236961 3.360 0.589 2.008 0.3399 0.3247 -0.0048 + 6031TIP3 H136962 3.319 0.534 1.941 1.5447 -0.3596 -0.2110 + 6031TIP3 H236963 3.452 0.595 1.981 0.7195 0.5106 1.2740 + 6032TIP3 OH236964 6.249 2.397 9.159 -0.5492 -0.5384 0.1891 + 6032TIP3 H136965 6.331 2.366 9.120 0.0134 0.1340 0.8291 + 6032TIP3 H236966 6.259 2.380 9.252 -1.0124 -0.1637 0.3108 + 6033TIP3 OH236967 3.555 1.118 3.318 0.0684 0.1015 -0.2335 + 6033TIP3 H136968 3.529 1.034 3.279 1.7711 -0.9048 0.6814 + 6033TIP3 H236969 3.638 1.140 3.276 0.8485 0.0773 1.2336 + 6034TIP3 OH236970 0.228 1.958 1.091 0.1355 0.0288 0.0814 + 6034TIP3 H136971 0.209 1.865 1.094 -1.6163 0.3379 -0.2431 + 6034TIP3 H236972 0.323 1.964 1.089 0.4694 -1.6553 3.6149 + 6035TIP3 OH236973 0.547 6.355 9.342 -0.0196 0.2682 -0.1021 + 6035TIP3 H136974 0.455 6.347 9.366 0.1154 -1.0651 0.0464 + 6035TIP3 H236975 0.550 6.426 9.278 -1.1514 0.2800 -0.1462 + 6036TIP3 OH236976 0.230 5.934 0.004 -0.4917 0.2956 -0.6653 + 6036TIP3 H136977 0.143 5.899 0.025 -0.3842 -0.0518 -0.7853 + 6036TIP3 H236978 0.213 6.010 -0.051 -0.7283 0.3594 -0.5056 + 6037TIP3 OH236979 2.497 1.604 9.593 -0.0085 -0.1309 0.1310 + 6037TIP3 H136980 2.480 1.698 9.596 0.2680 -0.0927 0.6697 + 6037TIP3 H236981 2.586 1.598 9.558 -0.0707 -0.1966 -0.0139 + 6038TIP3 OH236982 4.040 3.879 0.607 -0.1392 -0.6061 -0.5165 + 6038TIP3 H136983 4.088 3.961 0.594 -2.9925 1.4128 0.6667 + 6038TIP3 H236984 4.072 3.846 0.691 -0.3760 0.4247 -0.0024 + 6039TIP3 OH236985 1.608 2.100 8.183 0.2587 -0.2352 0.5054 + 6039TIP3 H136986 1.668 2.116 8.109 1.3220 2.0800 1.7641 + 6039TIP3 H236987 1.628 2.010 8.211 -0.3739 -1.2921 -2.1134 + 6040TIP3 OH236988 5.689 2.754 8.659 -0.5581 0.3266 -0.8496 + 6040TIP3 H136989 5.762 2.708 8.700 -0.7218 0.3135 -0.5768 + 6040TIP3 H236990 5.686 2.719 8.570 0.0244 0.6131 -0.9895 + 6041TIP3 OH236991 2.582 2.589 7.147 0.0034 0.5678 -0.1993 + 6041TIP3 H136992 2.511 2.622 7.202 -0.1332 0.1015 -0.0932 + 6041TIP3 H236993 2.548 2.509 7.107 1.2736 -1.0486 1.7609 + 6042TIP3 OH236994 2.486 1.754 0.382 -0.5274 0.1292 0.3257 + 6042TIP3 H136995 2.580 1.734 0.381 -0.5114 0.1958 0.4666 + 6042TIP3 H236996 2.482 1.849 0.365 -0.6507 -0.1534 -1.4478 + 6043TIP3 OH236997 1.083 1.303 8.362 -0.1826 -0.1960 0.7388 + 6043TIP3 H136998 1.157 1.290 8.302 0.0836 -0.6700 1.1560 + 6043TIP3 H236999 1.067 1.397 8.360 -1.3483 -0.3642 -1.4432 + 6044TIP3 OH237000 0.439 0.336 9.756 0.2109 -0.0268 0.4200 + 6044TIP3 H137001 0.457 0.393 9.681 2.3084 -1.4887 -0.2545 + 6044TIP3 H237002 0.466 0.387 9.832 -2.0872 1.5381 0.3083 + 6045TIP3 OH237003 3.754 4.067 1.956 -0.3010 -0.2197 -0.3872 + 6045TIP3 H137004 3.755 4.137 1.891 -1.5550 0.7076 0.5390 + 6045TIP3 H237005 3.805 4.101 2.029 1.7674 -1.5631 -1.1058 + 6046TIP3 OH237006 0.853 5.896 0.600 0.0178 0.0820 0.2318 + 6046TIP3 H137007 0.761 5.888 0.574 0.7922 1.4629 -3.4804 + 6046TIP3 H237008 0.856 5.978 0.651 -0.7524 0.1584 0.1641 + 6047TIP3 OH237009 1.986 4.716 6.934 -0.0104 0.2819 0.3170 + 6047TIP3 H137010 2.062 4.708 6.875 0.1896 -1.1762 0.7385 + 6047TIP3 H237011 1.912 4.688 6.881 -0.0937 0.6598 0.2335 + 6048TIP3 OH237012 3.955 0.918 0.680 -0.7272 -0.0764 -0.3237 + 6048TIP3 H137013 3.868 0.885 0.658 -0.4921 -0.8296 -0.1308 + 6048TIP3 H237014 3.939 1.008 0.710 -1.5334 -0.4416 0.3988 + 6049TIP3 OH237015 4.818 3.760 2.395 -0.4042 -0.1416 -0.4464 + 6049TIP3 H137016 4.757 3.690 2.374 -2.0236 0.7978 0.8730 + 6049TIP3 H237017 4.763 3.831 2.427 1.4078 0.6588 1.0800 + 6050TIP3 OH237018 5.879 2.380 8.504 0.2284 0.0689 -0.6494 + 6050TIP3 H137019 5.880 2.324 8.427 0.8154 -0.7559 -0.0650 + 6050TIP3 H237020 5.925 2.460 8.477 0.3996 -0.2048 -1.1628 + 6051TIP3 OH237021 4.386 3.653 7.719 0.0856 0.2571 -0.2729 + 6051TIP3 H137022 4.302 3.619 7.689 0.3377 -1.3560 0.7183 + 6051TIP3 H237023 4.451 3.601 7.672 0.5103 0.3061 0.2548 + 6052TIP3 OH237024 4.285 3.092 9.290 0.1283 -0.1266 0.7246 + 6052TIP3 H137025 4.358 3.143 9.325 -0.1541 0.9875 -0.2478 + 6052TIP3 H237026 4.283 3.013 9.343 1.6227 0.1311 1.2025 + 6053TIP3 OH237027 5.487 5.894 1.012 -0.1751 0.1042 -0.2902 + 6053TIP3 H137028 5.545 5.910 0.938 -1.1218 -0.6738 -1.2284 + 6053TIP3 H237029 5.503 5.803 1.036 -1.1730 -0.2069 -0.7353 + 6054TIP3 OH237030 0.197 1.654 7.623 0.0724 -0.0319 0.0266 + 6054TIP3 H137031 0.130 1.723 7.626 -1.2782 -1.3101 1.6224 + 6054TIP3 H237032 0.191 1.618 7.535 -2.9551 -1.5252 0.7172 + 6055TIP3 OH237033 5.470 0.769 0.384 0.1518 0.2376 -0.3153 + 6055TIP3 H137034 5.545 0.828 0.392 0.2993 -0.1328 1.6485 + 6055TIP3 H237035 5.425 0.777 0.468 -1.4100 -0.3454 -1.0685 + 6056TIP3 OH237036 6.382 2.603 8.057 0.1046 0.2187 0.0694 + 6056TIP3 H137037 6.445 2.577 7.991 -1.1296 0.0658 -1.0935 + 6056TIP3 H237038 6.303 2.628 8.007 0.3730 3.9709 1.1685 + 6057TIP3 OH237039 5.120 0.357 8.659 -0.1138 -0.0814 -0.0165 + 6057TIP3 H137040 5.106 0.376 8.566 -1.3796 -0.8682 -0.0030 + 6057TIP3 H237041 5.144 0.265 8.662 2.2250 0.4661 0.2696 + 6058TIP3 OH237042 5.726 2.643 8.401 -0.1003 0.4003 0.1684 + 6058TIP3 H137043 5.699 2.576 8.339 -3.7785 0.3409 1.5646 + 6058TIP3 H237044 5.710 2.726 8.356 0.0731 0.3537 0.0215 + 6059TIP3 OH237045 2.744 1.844 0.951 -0.0353 0.5213 0.0431 + 6059TIP3 H137046 2.768 1.757 0.919 2.1139 1.0235 0.1451 + 6059TIP3 H237047 2.812 1.866 1.015 -2.7681 0.6076 3.2112 + 6060TIP3 OH237048 3.293 4.842 0.698 0.2345 0.0622 -0.0041 + 6060TIP3 H137049 3.214 4.857 0.750 -0.0009 0.2250 -0.4066 + 6060TIP3 H237050 3.360 4.818 0.763 0.1598 1.0758 0.4640 + 6061TIP3 OH237051 6.512 0.396 7.051 0.6455 0.6388 0.4355 + 6061TIP3 H137052 6.456 0.324 7.079 0.5244 0.4208 -0.3315 + 6061TIP3 H237053 6.455 0.451 6.996 1.0729 0.6157 -0.0421 + 6062TIP3 OH237054 2.979 1.110 7.260 -0.7084 0.2878 -0.9487 + 6062TIP3 H137055 2.983 1.149 7.172 -0.6502 -2.2263 -2.1480 + 6062TIP3 H237056 2.886 1.091 7.273 -0.8800 1.6700 0.0664 + 6063TIP3 OH237057 3.497 4.655 0.537 -0.3750 0.1945 -0.4794 + 6063TIP3 H137058 3.441 4.724 0.574 -1.5848 -0.9035 -0.1967 + 6063TIP3 H237059 3.553 4.628 0.610 -0.7217 0.0628 -0.2610 + 6064TIP3 OH237060 3.265 5.772 6.637 0.3410 0.3876 0.2093 + 6064TIP3 H137061 3.308 5.728 6.564 -1.9627 -0.4808 -0.7334 + 6064TIP3 H237062 3.174 5.742 6.633 0.0580 0.4447 3.3320 + 6065TIP3 OH237063 4.438 2.856 1.750 0.3263 0.1554 -0.1252 + 6065TIP3 H137064 4.436 2.770 1.709 1.5212 -0.0518 0.1915 + 6065TIP3 H237065 4.531 2.879 1.752 0.4136 -0.0730 2.8943 + 6066TIP3 OH237066 0.610 1.203 9.625 0.1769 0.3513 -0.1003 + 6066TIP3 H137067 0.549 1.161 9.564 0.5791 0.4237 -0.5607 + 6066TIP3 H237068 0.697 1.176 9.594 0.3982 0.6900 0.2171 + 6067TIP3 OH237069 3.827 5.612 9.956 0.0713 0.7574 -0.4438 + 6067TIP3 H137070 3.745 5.636 10.000 1.1052 2.2833 0.7589 + 6067TIP3 H237071 3.879 5.569 10.024 1.3024 2.2560 -0.3748 + 6068TIP3 OH237072 2.575 2.355 8.173 -0.3292 1.0273 0.2265 + 6068TIP3 H137073 2.491 2.310 8.182 -0.0055 0.4505 0.4182 + 6068TIP3 H237074 2.613 2.319 8.092 -0.4168 1.5356 -0.0445 + 6069TIP3 OH237075 1.384 0.048 9.159 -0.2418 -0.0240 0.1495 + 6069TIP3 H137076 1.443 0.018 9.090 -0.6848 -1.2425 0.2732 + 6069TIP3 H237077 1.304 0.073 9.112 -0.6222 -1.0590 0.2106 + 6070TIP3 OH237078 0.989 0.617 8.766 0.1123 -0.2599 -0.4419 + 6070TIP3 H137079 0.920 0.561 8.803 -2.4462 2.7411 -0.3255 + 6070TIP3 H237080 1.046 0.556 8.719 -1.8677 -3.0668 0.5317 + 6071TIP3 OH237081 2.746 3.812 2.937 0.6561 0.1125 0.2002 + 6071TIP3 H137082 2.801 3.779 2.867 2.7193 1.1632 1.2484 + 6071TIP3 H237083 2.772 3.762 3.014 -0.0410 0.4787 0.6858 + 6072TIP3 OH237084 0.019 3.714 3.302 0.1988 -0.0597 0.7227 + 6072TIP3 H137085 -0.066 3.757 3.313 -1.1360 -2.6536 1.4435 + 6072TIP3 H237086 0.029 3.704 3.208 -0.4716 -0.0178 0.6422 + 6073TIP3 OH237087 2.386 3.940 3.096 -0.0417 0.2171 0.1146 + 6073TIP3 H137088 2.443 3.891 3.156 1.8663 0.1777 -1.5933 + 6073TIP3 H237089 2.348 3.873 3.040 -1.9293 0.2396 1.2979 + 6074TIP3 OH237090 3.581 6.663 7.839 0.1178 -0.1914 0.3755 + 6074TIP3 H137091 3.577 6.729 7.908 0.6615 -0.4751 0.6845 + 6074TIP3 H237092 3.640 6.596 7.873 -0.5993 -0.9535 0.1690 + 6075TIP3 OH237093 3.782 6.424 7.652 0.4300 -0.3846 -0.7093 + 6075TIP3 H137094 3.858 6.407 7.596 -0.7378 1.0599 -2.8683 + 6075TIP3 H237095 3.816 6.481 7.722 1.6136 -0.9415 -0.8081 + 6076TIP3 OH237096 2.298 1.655 0.838 0.1174 0.0862 0.0084 + 6076TIP3 H137097 2.270 1.739 0.873 -0.1980 -0.5301 1.3141 + 6076TIP3 H237098 2.217 1.614 0.806 0.1374 -0.0637 0.1478 + 6077TIP3 OH237099 0.977 4.057 0.609 -0.0395 0.0436 0.3194 + 6077TIP3 H137100 0.896 4.076 0.657 -0.4117 0.2697 -0.3690 + 6077TIP3 H237101 0.947 4.037 0.520 0.6000 -0.7404 0.2727 + 6078TIP3 OH237102 3.630 6.219 7.779 0.2476 0.0700 0.1200 + 6078TIP3 H137103 3.665 6.160 7.845 -0.6171 -0.1263 0.4150 + 6078TIP3 H237104 3.672 6.303 7.798 0.7124 -0.2017 0.3270 + 6079TIP3 OH237105 1.330 6.108 0.766 0.1359 0.2242 0.0358 + 6079TIP3 H137106 1.379 6.054 0.827 0.9223 1.4190 0.5076 + 6079TIP3 H237107 1.255 6.054 0.741 1.3781 -1.4441 -0.2866 + 6080TIP3 OH237108 5.764 2.968 9.192 0.2140 -0.0366 -0.0508 + 6080TIP3 H137109 5.707 2.909 9.242 0.4460 -0.0939 0.1462 + 6080TIP3 H237110 5.709 3.045 9.175 0.8750 1.0541 2.4098 + 6081TIP3 OH237111 2.391 3.835 2.057 0.1157 0.1015 0.4676 + 6081TIP3 H137112 2.375 3.898 2.127 1.6811 0.1395 0.8118 + 6081TIP3 H237113 2.471 3.790 2.082 0.1273 -0.6239 -0.7800 + 6082TIP3 OH237114 6.000 3.533 1.827 -0.3624 0.1461 -0.2141 + 6082TIP3 H137115 5.938 3.490 1.886 -0.6029 -0.1947 -0.7044 + 6082TIP3 H237116 6.073 3.471 1.819 -0.1047 0.4036 0.1041 + 6083TIP3 OH237117 0.356 1.963 1.957 -0.2105 -0.2436 -0.3667 + 6083TIP3 H137118 0.361 1.957 2.052 1.0148 -2.6595 -0.4850 + 6083TIP3 H237119 0.444 1.991 1.930 0.0335 -1.3851 -0.8279 + 6084TIP3 OH237120 4.396 5.867 1.633 0.0795 -0.2281 0.2925 + 6084TIP3 H137121 4.466 5.868 1.567 0.4799 0.5153 0.7163 + 6084TIP3 H237122 4.354 5.782 1.621 0.3881 -0.2632 -0.6688 + 6085TIP3 OH237123 4.439 3.308 9.419 -0.1866 0.2036 0.5311 + 6085TIP3 H137124 4.510 3.326 9.357 0.6261 0.8634 1.6086 + 6085TIP3 H237125 4.481 3.260 9.490 -0.4694 1.7903 1.8535 + 6086TIP3 OH237126 5.872 4.935 9.887 0.3504 -0.0599 -0.3480 + 6086TIP3 H137127 5.882 5.011 9.944 2.2090 -0.0225 -0.6524 + 6086TIP3 H237128 5.866 4.972 9.799 0.6845 -0.2354 -0.4450 + 6087TIP3 OH237129 3.190 1.579 0.859 0.0818 -0.2836 0.5065 + 6087TIP3 H137130 3.150 1.665 0.872 2.1609 0.5166 2.0665 + 6087TIP3 H237131 3.175 1.532 0.941 1.9086 -0.0979 0.9868 + 6088TIP3 OH237132 3.829 0.486 1.374 0.3959 0.0173 -0.4143 + 6088TIP3 H137133 3.818 0.392 1.364 -0.0768 0.1026 -0.7591 + 6088TIP3 H237134 3.778 0.524 1.302 1.8324 0.5039 -1.2085 + 6089TIP3 OH237135 6.108 6.235 0.298 -0.2307 0.2483 -0.4239 + 6089TIP3 H137136 6.121 6.182 0.377 -1.7122 1.0327 0.3771 + 6089TIP3 H237137 6.156 6.316 0.315 -1.0738 0.6743 -0.0512 + 6090TIP3 OH237138 5.115 6.701 1.429 0.2769 0.4521 -0.1021 + 6090TIP3 H137139 5.044 6.763 1.446 0.7539 1.3099 -1.1505 + 6090TIP3 H237140 5.096 6.666 1.342 0.4890 -0.2356 0.1209 + 6091TIP3 OH237141 4.053 5.514 1.188 0.2483 -0.6941 -0.0581 + 6091TIP3 H137142 4.109 5.497 1.113 -0.5853 0.3141 -0.9516 + 6091TIP3 H237143 4.076 5.603 1.215 -1.8417 0.3198 -1.3528 + 6092TIP3 OH237144 5.037 5.511 9.366 0.1856 0.3857 0.2608 + 6092TIP3 H137145 4.965 5.449 9.362 -0.7211 1.4320 -0.0591 + 6092TIP3 H237146 4.995 5.596 9.380 1.3482 1.0263 0.0070 + 6093TIP3 OH237147 0.686 4.977 8.162 -0.1038 0.4782 -0.1153 + 6093TIP3 H137148 0.768 4.943 8.197 0.2227 0.0849 -1.2058 + 6093TIP3 H237149 0.672 5.059 8.209 0.8469 0.4869 0.1793 + 6094TIP3 OH237150 4.281 0.919 9.580 0.4148 -0.5474 -0.0696 + 6094TIP3 H137151 4.355 0.976 9.597 -0.3142 -0.1984 2.2203 + 6094TIP3 H237152 4.255 0.940 9.490 2.0425 0.4774 -0.3428 + 6095TIP3 OH237153 4.501 2.213 8.565 -0.5580 0.1538 0.1209 + 6095TIP3 H137154 4.565 2.167 8.510 -2.0607 0.0516 -1.6487 + 6095TIP3 H237155 4.510 2.305 8.540 0.3977 0.4816 1.5182 + 6096TIP3 OH237156 4.801 0.453 0.654 0.1751 0.2698 -0.4696 + 6096TIP3 H137157 4.724 0.396 0.655 -0.4309 0.9982 1.9637 + 6096TIP3 H237158 4.866 0.404 0.605 -1.1780 -1.2892 -0.8079 + 6097TIP3 OH237159 3.725 5.956 9.829 0.1625 0.2506 0.4860 + 6097TIP3 H137160 3.717 6.030 9.769 2.1086 -2.2844 -3.3463 + 6097TIP3 H237161 3.637 5.919 9.834 -0.2036 1.0101 -0.1099 + 6098TIP3 OH237162 0.734 6.195 9.111 0.1180 0.1199 0.2890 + 6098TIP3 H137163 0.808 6.200 9.171 0.0817 -1.2552 0.4807 + 6098TIP3 H237164 0.661 6.164 9.165 0.4897 -2.8663 -0.7025 + 6099TIP3 OH237165 4.695 4.320 1.984 -0.0656 0.3514 -0.6118 + 6099TIP3 H137166 4.610 4.299 2.022 -0.4086 -0.8473 -1.9804 + 6099TIP3 H237167 4.746 4.355 2.058 -1.9441 1.7894 0.0928 + 6100TIP3 OH237168 1.461 5.687 7.913 0.4123 0.2030 -0.4799 + 6100TIP3 H137169 1.491 5.660 7.826 -2.0392 -0.3212 -1.2510 + 6100TIP3 H237170 1.526 5.751 7.942 1.2009 0.5540 -2.7955 + 6101TIP3 OH237171 4.554 6.077 6.810 -0.4446 0.5574 0.0791 + 6101TIP3 H137172 4.481 6.016 6.820 0.5515 -0.5298 1.0608 + 6101TIP3 H237173 4.516 6.154 6.767 -1.6181 -0.9759 -1.8211 + 6102TIP3 OH237174 3.711 0.238 6.461 -0.1372 0.6002 -0.5593 + 6102TIP3 H137175 3.784 0.177 6.451 -0.9785 -0.4171 -0.7553 + 6102TIP3 H237176 3.660 0.228 6.380 -2.2565 -1.1717 0.8700 + 6103TIP3 OH237177 3.225 1.160 2.588 -0.4799 0.1810 0.1660 + 6103TIP3 H137178 3.179 1.134 2.667 -1.4274 -0.2491 -0.5064 + 6103TIP3 H237179 3.215 1.256 2.585 -1.0136 0.1307 0.2304 + 6104TIP3 OH237180 0.841 4.167 8.104 -0.3013 -0.1743 0.2993 + 6104TIP3 H137181 0.812 4.246 8.149 -0.5831 0.2032 -0.5280 + 6104TIP3 H237182 0.774 4.150 8.038 -0.2049 -1.0643 0.4140 + 6105TIP3 OH237183 0.197 2.764 8.895 -0.7774 -0.1682 -0.5394 + 6105TIP3 H137184 0.278 2.723 8.924 -0.3031 -1.6959 -3.6311 + 6105TIP3 H237185 0.225 2.846 8.853 -1.1041 0.4168 0.3602 + 6106TIP3 OH237186 4.871 5.205 8.631 -0.2226 0.6408 0.5606 + 6106TIP3 H137187 4.905 5.148 8.700 1.0260 0.7987 0.0994 + 6106TIP3 H237188 4.948 5.232 8.581 -1.1652 -0.3615 -1.6044 + 6107TIP3 OH237189 3.955 3.789 8.391 0.0929 -0.5724 0.2637 + 6107TIP3 H137190 3.990 3.734 8.321 -0.4817 -0.5186 -0.0652 + 6107TIP3 H237191 3.964 3.879 8.358 -0.8573 -0.5901 -0.0483 + 6108TIP3 OH237192 3.111 1.187 7.481 -0.6992 -0.3058 0.0320 + 6108TIP3 H137193 3.082 1.155 7.396 -0.3366 -0.5828 0.0070 + 6108TIP3 H237194 3.203 1.161 7.486 -0.4846 0.4723 0.1503 + 6109TIP3 OH237195 3.822 3.042 7.456 -0.2221 -0.4925 -0.5708 + 6109TIP3 H137196 3.753 2.976 7.467 0.5490 -0.9934 1.8598 + 6109TIP3 H237197 3.805 3.080 7.370 -3.9186 -0.1619 0.1432 + 6110TIP3 OH237198 0.120 4.051 7.652 0.0067 0.4196 -0.1530 + 6110TIP3 H137199 0.097 3.970 7.698 -0.3477 0.7593 0.2831 + 6110TIP3 H237200 0.192 4.026 7.594 -0.2302 -0.2496 -0.1715 + 6111TIP3 OH237201 6.576 0.491 8.425 0.1152 0.0373 -0.3471 + 6111TIP3 H137202 6.630 0.522 8.498 -0.3910 -0.8222 0.4129 + 6111TIP3 H237203 6.616 0.531 8.348 0.6466 0.9911 0.3916 + 6112TIP3 OH237204 1.020 4.022 8.930 0.3953 0.0567 0.0148 + 6112TIP3 H137205 1.037 3.938 8.888 -0.7481 0.0455 -0.4481 + 6112TIP3 H237206 1.086 4.081 8.892 0.1601 -0.2432 -0.8790 + 6113TIP3 OH237207 1.022 4.641 8.805 -0.4851 0.2042 0.2684 + 6113TIP3 H137208 1.098 4.643 8.863 -0.8234 0.6128 0.7126 + 6113TIP3 H237209 0.948 4.662 8.862 -0.7995 0.8551 -0.3520 + 6114TIP3 OH237210 0.740 4.557 8.010 0.1953 -0.5548 0.2148 + 6114TIP3 H137211 0.730 4.499 8.086 0.3728 1.6460 1.9907 + 6114TIP3 H237212 0.672 4.623 8.020 0.0725 -0.3194 -1.6951 + 6115TIP3 OH237213 2.961 6.310 8.160 0.5372 0.5420 1.0078 + 6115TIP3 H137214 3.030 6.326 8.095 -0.1640 1.4711 0.4691 + 6115TIP3 H237215 2.972 6.379 8.225 -0.1358 0.9371 0.7064 + 6116TIP3 OH237216 2.190 2.917 9.556 -0.0350 0.2591 0.2216 + 6116TIP3 H137217 2.104 2.958 9.565 -0.5665 -0.3995 -1.5303 + 6116TIP3 H237218 2.209 2.920 9.463 0.7313 -1.8147 0.2584 + 6117TIP3 OH237219 3.901 4.711 8.723 -0.0109 0.2405 -1.2008 + 6117TIP3 H137220 3.980 4.766 8.724 -0.2412 0.6960 1.5656 + 6117TIP3 H237221 3.835 4.764 8.766 -0.6811 -1.5872 0.1643 + 6118TIP3 OH237222 5.419 2.156 8.996 0.4070 0.1285 -0.9858 + 6118TIP3 H137223 5.484 2.185 8.932 0.2888 1.7513 -0.4354 + 6118TIP3 H237224 5.444 2.201 9.077 -0.5975 -0.3230 -0.4108 + 6119TIP3 OH237225 3.199 1.134 2.304 -0.1745 -0.0632 0.1866 + 6119TIP3 H137226 3.148 1.059 2.272 0.3764 -1.1111 1.6584 + 6119TIP3 H237227 3.203 1.121 2.399 2.3109 0.3146 0.1878 + 6120TIP3 OH237228 0.800 0.421 8.887 -0.5766 0.3779 -0.0212 + 6120TIP3 H137229 0.735 0.491 8.892 -0.4680 0.7576 -2.4901 + 6120TIP3 H237230 0.751 0.341 8.899 -1.3189 0.7251 -0.6638 + 6121TIP3 OH237231 0.624 1.623 7.741 0.5103 0.0507 0.1023 + 6121TIP3 H137232 0.673 1.602 7.662 1.6427 1.0147 0.5171 + 6121TIP3 H237233 0.679 1.686 7.788 -1.5482 1.9542 0.1342 + 6122TIP3 OH237234 5.645 1.101 7.743 -0.4617 0.5432 -0.0315 + 6122TIP3 H137235 5.572 1.152 7.710 -0.0598 2.0157 1.2185 + 6122TIP3 H237236 5.723 1.147 7.711 -0.0687 -0.4375 -0.5286 + 6123TIP3 OH237237 4.589 5.677 8.901 -0.5256 -0.3107 -0.1353 + 6123TIP3 H137238 4.508 5.720 8.874 0.7349 1.2207 -1.7298 + 6123TIP3 H237239 4.648 5.687 8.826 1.2471 -1.0711 1.0854 + 6124TIP3 OH237240 3.662 6.243 7.262 -0.6259 -0.1836 0.7239 + 6124TIP3 H137241 3.656 6.336 7.244 -2.1095 -0.3979 -0.0092 + 6124TIP3 H237242 3.737 6.213 7.210 -1.7669 0.1297 -1.1935 + 6125TIP3 OH237243 5.846 4.236 2.557 0.1301 -0.1172 0.4932 + 6125TIP3 H137244 5.772 4.240 2.617 -0.0448 0.4682 0.2481 + 6125TIP3 H237245 5.906 4.304 2.588 -0.4508 0.9339 -0.6189 + 6126TIP3 OH237246 3.355 5.842 3.534 0.1676 -0.4621 0.5161 + 6126TIP3 H137247 3.330 5.933 3.549 -1.5909 -0.5668 -1.3186 + 6126TIP3 H237248 3.418 5.846 3.462 3.0501 -0.4930 2.8545 + 6127TIP3 OH237249 4.614 4.981 9.274 -0.4124 0.0315 -0.3708 + 6127TIP3 H137250 4.578 5.062 9.239 -1.4454 -0.6650 -0.9493 + 6127TIP3 H237251 4.709 4.995 9.272 -0.5557 1.0715 -0.8185 + 6128TIP3 OH237252 0.320 1.733 2.964 -0.2786 -0.0970 -0.3643 + 6128TIP3 H137253 0.246 1.726 3.024 0.0488 -0.3676 0.0103 + 6128TIP3 H237254 0.291 1.688 2.885 -0.4320 -0.3897 -0.1412 + 6129TIP3 OH237255 0.279 3.789 8.356 -0.7271 -0.1418 -0.0679 + 6129TIP3 H137256 0.340 3.745 8.296 -2.0055 -2.1732 0.0461 + 6129TIP3 H237257 0.284 3.738 8.437 -0.3288 1.5308 1.0098 + 6130TIP3 OH237258 1.032 5.569 2.000 0.2460 0.3288 -0.2175 + 6130TIP3 H137259 1.124 5.567 1.974 0.4286 4.2333 -0.4350 + 6130TIP3 H237260 1.030 5.624 2.078 -1.9483 0.5150 -0.3400 + 6131TIP3 OH237261 4.593 2.591 9.092 0.0052 -0.2962 -0.6945 + 6131TIP3 H137262 4.560 2.634 9.171 2.5095 -0.2928 0.4782 + 6131TIP3 H237263 4.641 2.515 9.125 1.2572 -0.2057 -2.1722 + 6132TIP3 OH237264 5.685 0.597 8.719 -0.3560 -0.6776 0.0481 + 6132TIP3 H137265 5.779 0.610 8.706 -0.6292 0.3017 -1.0914 + 6132TIP3 H237266 5.676 0.589 8.814 0.8102 -0.1418 0.2315 + 6133TIP3 OH237267 3.656 0.443 9.526 0.4931 0.1717 0.5819 + 6133TIP3 H137268 3.589 0.508 9.549 -1.0739 0.1714 -3.3546 + 6133TIP3 H237269 3.725 0.494 9.483 1.3128 -0.3048 1.2934 + 6134TIP3 OH237270 5.412 2.392 2.405 0.0973 0.1343 0.0650 + 6134TIP3 H137271 5.457 2.346 2.334 -0.0637 -0.0513 0.0830 + 6134TIP3 H237272 5.483 2.424 2.461 0.2109 -1.3681 0.8631 + 6135TIP3 OH237273 0.104 1.883 9.773 -0.0266 -0.2257 -1.1450 + 6135TIP3 H137274 0.116 1.936 9.694 1.4351 1.1540 -0.0632 + 6135TIP3 H237275 0.018 1.909 9.805 -0.8747 -1.1893 -2.5221 + 6136TIP3 OH237276 2.002 6.080 9.710 -0.2968 -0.4870 -0.4590 + 6136TIP3 H137277 2.070 6.015 9.693 0.1535 -1.4122 3.6490 + 6136TIP3 H237278 2.045 6.164 9.695 0.9499 -1.1017 -0.4655 + 6137TIP3 OH237279 2.946 6.257 0.958 -0.3610 -0.3708 0.3965 + 6137TIP3 H137280 2.972 6.308 1.034 1.7460 -1.5384 0.5374 + 6137TIP3 H237281 2.943 6.166 0.989 1.1080 -0.9430 -0.9940 + 6138TIP3 OH237282 0.330 6.304 3.175 -0.3061 0.4597 0.1241 + 6138TIP3 H137283 0.240 6.291 3.206 -0.2985 0.1004 -0.0004 + 6138TIP3 H237284 0.378 6.228 3.207 -0.0219 0.7070 0.2799 + 6139TIP3 OH237285 5.728 3.429 2.639 -0.4534 -0.4237 0.4616 + 6139TIP3 H137286 5.776 3.400 2.716 0.0629 1.1558 0.7712 + 6139TIP3 H237287 5.672 3.500 2.671 -0.0374 0.4320 -0.6346 + 6140TIP3 OH237288 5.574 0.754 2.040 0.2371 -0.1512 0.2053 + 6140TIP3 H137289 5.488 0.788 2.066 -0.5724 -0.9067 -1.3559 + 6140TIP3 H237290 5.556 0.697 1.965 2.0267 -0.8912 0.2878 + 6141TIP3 OH237291 1.063 4.711 0.534 -0.1154 0.6674 0.2307 + 6141TIP3 H137292 1.055 4.758 0.451 -0.4462 -0.4293 -0.3738 + 6141TIP3 H237293 1.052 4.778 0.601 -0.4567 1.4633 -0.6109 + 6142TIP3 OH237294 2.192 0.730 7.504 -0.1575 -0.1338 -0.0848 + 6142TIP3 H137295 2.259 0.704 7.441 -2.5782 -1.8352 -2.1644 + 6142TIP3 H237296 2.181 0.652 7.560 0.1682 0.4397 0.7934 + 6143TIP3 OH237297 1.165 3.039 2.634 0.0770 0.5905 -0.5016 + 6143TIP3 H137298 1.114 3.043 2.715 -1.6003 2.9015 -1.5606 + 6143TIP3 H237299 1.108 2.992 2.572 2.1637 -3.0356 0.0443 + 6144TIP3 OH237300 3.244 3.194 1.216 -0.2275 0.1560 -0.3076 + 6144TIP3 H137301 3.263 3.263 1.151 -0.7909 -0.4452 -1.1368 + 6144TIP3 H237302 3.152 3.172 1.200 -0.3081 -0.1631 0.5618 + 6145TIP3 OH237303 4.650 4.781 8.237 -0.4751 -0.0131 -0.0825 + 6145TIP3 H137304 4.743 4.760 8.224 -0.1150 1.4748 -0.1161 + 6145TIP3 H237305 4.603 4.713 8.189 0.5368 -1.6557 1.1242 + 6146TIP3 OH237306 2.213 4.005 2.594 -0.3484 0.4270 0.4663 + 6146TIP3 H137307 2.294 3.968 2.629 -1.6142 -1.6488 1.4189 + 6146TIP3 H237308 2.208 4.092 2.634 1.2973 0.5425 0.5209 + 6147TIP3 OH237309 2.246 1.331 2.951 -0.1193 -0.1189 0.2473 + 6147TIP3 H137310 2.242 1.248 2.998 0.3392 -0.8643 -0.9760 + 6147TIP3 H237311 2.334 1.364 2.967 0.3822 -0.8675 -0.8594 + 6148TIP3 OH237312 6.042 6.668 1.734 -0.0414 -0.2798 -0.8053 + 6148TIP3 H137313 5.971 6.703 1.788 1.2290 0.8930 0.1761 + 6148TIP3 H237314 6.115 6.728 1.749 1.2328 -1.5773 -1.5928 + 6149TIP3 OH237315 4.265 3.671 8.286 0.6929 -0.4291 -0.7379 + 6149TIP3 H137316 4.189 3.625 8.252 0.7797 -0.0569 -1.4577 + 6149TIP3 H237317 4.327 3.602 8.308 0.0920 -0.7428 0.0126 + 6150TIP3 OH237318 2.972 5.659 9.787 0.0451 -0.5228 0.4460 + 6150TIP3 H137319 2.944 5.646 9.696 -0.7018 -0.6393 0.6822 + 6150TIP3 H237320 3.027 5.584 9.806 -0.9779 -1.2721 0.5402 + 6151TIP3 OH237321 1.506 6.412 0.411 -0.3261 -0.8647 0.1587 + 6151TIP3 H137322 1.593 6.451 0.397 -1.6901 2.0232 -1.1537 + 6151TIP3 H237323 1.488 6.364 0.330 -0.0038 -1.3589 0.3800 + 6152TIP3 OH237324 3.568 0.732 0.330 0.3064 0.5498 0.2756 + 6152TIP3 H137325 3.504 0.769 0.269 -0.2851 -0.3488 0.3326 + 6152TIP3 H237326 3.515 0.702 0.405 0.4769 -2.1389 -0.5808 + 6153TIP3 OH237327 3.736 4.094 7.749 0.1081 0.2433 -0.0876 + 6153TIP3 H137328 3.781 4.054 7.824 0.4190 0.5471 -0.1087 + 6153TIP3 H237329 3.797 4.084 7.677 -0.9784 -1.8330 -0.8178 + 6154TIP3 OH237330 0.321 4.088 0.362 -0.1497 0.7798 -0.4010 + 6154TIP3 H137331 0.244 4.040 0.333 -0.1541 0.6468 -0.1742 + 6154TIP3 H237332 0.288 4.172 0.393 -0.2868 0.4680 0.3191 + 6155TIP3 OH237333 4.464 0.565 7.727 0.0288 -0.8684 0.1014 + 6155TIP3 H137334 4.489 0.629 7.794 -1.3024 -0.0424 -0.1473 + 6155TIP3 H237335 4.486 0.480 7.765 -1.4371 -0.4741 1.9400 + 6156TIP3 OH237336 0.863 0.702 1.721 0.1057 0.2894 0.3867 + 6156TIP3 H137337 0.787 0.759 1.726 -0.4170 -0.1953 -1.2799 + 6156TIP3 H237338 0.930 0.756 1.679 -0.1385 -0.0569 -0.4646 + 6157TIP3 OH237339 6.193 2.883 9.486 -0.0380 -0.5482 0.0784 + 6157TIP3 H137340 6.274 2.850 9.524 -0.0773 -0.7843 -0.0368 + 6157TIP3 H237341 6.217 2.909 9.397 0.0465 -0.0302 0.2480 + 6158TIP3 OH237342 5.495 0.518 7.497 -0.1465 -0.3106 0.4295 + 6158TIP3 H137343 5.569 0.536 7.439 -0.9611 0.4677 -0.3998 + 6158TIP3 H237344 5.527 0.450 7.556 0.3184 -2.0799 -1.7325 + 6159TIP3 OH237345 6.256 4.759 0.248 -0.3804 -0.7841 0.5998 + 6159TIP3 H137346 6.306 4.683 0.275 -0.2568 -0.7641 0.4249 + 6159TIP3 H237347 6.216 4.791 0.329 0.3799 -0.4375 0.8454 + 6160TIP3 OH237348 1.424 3.498 8.387 0.0406 -0.2282 -0.3306 + 6160TIP3 H137349 1.493 3.474 8.449 -0.0655 -0.5005 -0.3168 + 6160TIP3 H237350 1.356 3.539 8.440 0.0373 -0.2794 -0.2958 + 6161TIP3 OH237351 4.841 4.790 6.485 -0.1253 0.3192 -0.8652 + 6161TIP3 H137352 4.846 4.876 6.526 -0.8414 -1.3023 2.9767 + 6161TIP3 H237353 4.748 4.778 6.464 -0.4351 -0.3694 0.7810 + 6162TIP3 OH237354 1.777 3.370 0.069 -0.3016 -0.2060 -0.0654 + 6162TIP3 H137355 1.789 3.364 0.164 2.1769 1.9247 -0.1205 + 6162TIP3 H237356 1.685 3.350 0.055 -0.5738 -1.3549 2.6825 + 6163TIP3 OH237357 5.459 5.145 7.654 0.1213 0.0954 0.5588 + 6163TIP3 H137358 5.431 5.192 7.575 -0.7099 -0.9243 0.2253 + 6163TIP3 H237359 5.439 5.205 7.726 -0.0737 0.6128 0.0819 + 6164TIP3 OH237360 2.027 1.354 8.318 -0.0502 0.0272 -0.1101 + 6164TIP3 H137361 2.045 1.422 8.253 2.8475 -2.1144 -1.7875 + 6164TIP3 H237362 1.948 1.311 8.287 -1.8997 2.4386 0.9473 + 6165TIP3 OH237363 0.612 4.803 2.918 -0.0497 0.1667 -0.4470 + 6165TIP3 H137364 0.706 4.801 2.899 0.4009 0.4363 1.5359 + 6165TIP3 H237365 0.573 4.745 2.853 1.4524 0.2675 -1.4776 + 6166TIP3 OH237366 6.382 5.554 7.381 0.2563 -0.0612 0.0332 + 6166TIP3 H137367 6.431 5.491 7.434 0.9398 1.1217 0.8475 + 6166TIP3 H237368 6.437 5.632 7.379 -0.7623 0.6669 -0.5979 + 6167TIP3 OH237369 3.351 3.225 2.230 0.1819 -0.5803 0.0946 + 6167TIP3 H137370 3.344 3.194 2.320 0.6406 -3.3225 -0.7444 + 6167TIP3 H237371 3.443 3.213 2.206 -0.2615 -1.5373 -1.2658 + 6168TIP3 OH237372 0.225 5.286 2.949 0.1002 -0.5915 -0.1565 + 6168TIP3 H137373 0.280 5.361 2.971 -1.7227 0.4352 1.2272 + 6168TIP3 H237374 0.207 5.296 2.856 -0.0226 0.6518 -0.0160 + 6169TIP3 OH237375 3.548 2.520 1.679 0.2038 0.2632 0.5267 + 6169TIP3 H137376 3.502 2.468 1.612 0.3934 1.3006 -0.4408 + 6169TIP3 H237377 3.636 2.484 1.679 1.4914 2.8244 -2.8622 + 6170TIP3 OH237378 1.556 1.473 7.454 -0.5560 0.0510 -0.1523 + 6170TIP3 H137379 1.537 1.410 7.523 -0.3273 -1.4339 -1.4020 + 6170TIP3 H237380 1.602 1.423 7.387 -0.8930 1.4095 -1.4597 + 6171TIP3 OH237381 4.684 2.355 1.576 0.1078 0.3821 -0.1822 + 6171TIP3 H137382 4.763 2.309 1.549 -0.3502 0.1812 -1.2375 + 6171TIP3 H237383 4.621 2.286 1.597 0.6091 0.5181 2.0077 + 6172TIP3 OH237384 4.885 5.710 8.444 0.3095 0.0078 -0.1466 + 6172TIP3 H137385 4.953 5.655 8.404 0.5109 -0.8543 1.3347 + 6172TIP3 H237386 4.832 5.650 8.496 -1.0615 0.8161 -0.5553 + 6173TIP3 OH237387 0.559 0.152 0.240 -0.2106 -0.1266 0.2190 + 6173TIP3 H137388 0.557 0.056 0.244 -2.2273 -0.0868 2.1397 + 6173TIP3 H237389 0.523 0.173 0.154 -0.5876 -1.0793 0.1264 + 6174TIP3 OH237390 3.936 0.907 1.622 0.0767 -0.5732 -0.5092 + 6174TIP3 H137391 3.958 0.827 1.575 -0.6751 -0.2323 -1.4624 + 6174TIP3 H237392 4.018 0.957 1.626 0.0340 -0.3631 -1.9526 + 6175TIP3 OH237393 2.429 0.281 9.963 -0.3772 0.5458 0.1186 + 6175TIP3 H137394 2.493 0.238 9.907 -0.6029 1.6160 -1.0008 + 6175TIP3 H237395 2.355 0.220 9.967 0.9349 -1.0572 2.0551 + 6176TIP3 OH237396 1.782 3.957 1.923 -0.4152 0.0161 -0.2561 + 6176TIP3 H137397 1.831 4.027 1.881 1.9672 -0.2608 1.8429 + 6176TIP3 H237398 1.729 4.001 1.989 -1.3375 0.0960 -1.0297 + 6177TIP3 OH237399 3.881 4.047 8.005 0.0084 0.2264 -0.2193 + 6177TIP3 H137400 3.837 4.090 8.079 -0.3934 0.0901 -0.3800 + 6177TIP3 H237401 3.974 4.055 8.026 -0.0576 1.1978 -0.2586 + 6178TIP3 OH237402 0.374 3.873 0.081 -0.1184 0.5791 -0.3093 + 6178TIP3 H137403 0.336 3.860 0.168 0.0076 0.2700 -0.3012 + 6178TIP3 H237404 0.303 3.856 0.020 -0.0954 0.3850 -0.2812 + 6179TIP3 OH237405 0.460 4.353 8.140 -0.2825 0.4441 0.1003 + 6179TIP3 H137406 0.442 4.410 8.215 0.7480 0.8485 0.0677 + 6179TIP3 H237407 0.442 4.265 8.173 0.4009 0.5897 0.9291 + 6180TIP3 OH237408 1.097 3.090 1.934 0.3831 0.5307 0.4941 + 6180TIP3 H137409 1.049 3.167 1.904 0.4196 0.3351 -0.0787 + 6180TIP3 H237410 1.186 3.102 1.902 -0.2204 -1.0287 -2.0333 + 6181TIP3 OH237411 1.097 2.467 9.013 0.2302 -0.2014 -0.0511 + 6181TIP3 H137412 1.099 2.563 9.005 -0.0916 0.0215 1.9837 + 6181TIP3 H237413 1.174 2.438 8.964 0.1887 1.0706 -0.9333 + 6182TIP3 OH237414 2.078 5.558 7.520 -0.6540 0.0001 0.3537 + 6182TIP3 H137415 2.062 5.466 7.542 1.7165 -0.5920 -0.1197 + 6182TIP3 H237416 2.165 5.576 7.555 -0.2258 1.4670 -1.3466 + 6183TIP3 OH237417 1.738 4.669 9.371 -0.2129 -0.4204 -0.0721 + 6183TIP3 H137418 1.743 4.764 9.361 -2.1787 -0.2007 0.4801 + 6183TIP3 H237419 1.821 4.644 9.411 0.4441 1.0154 -0.4797 + 6184TIP3 OH237420 0.190 4.701 8.780 -0.3620 0.0302 0.0053 + 6184TIP3 H137421 0.135 4.778 8.796 0.5774 0.6943 0.1140 + 6184TIP3 H237422 0.279 4.735 8.779 0.1021 -1.1266 0.4732 + 6185TIP3 OH237423 4.659 4.181 8.499 0.6627 -0.3143 -0.0967 + 6185TIP3 H137424 4.619 4.097 8.477 2.2172 -1.0858 -0.1300 + 6185TIP3 H237425 4.700 4.166 8.584 2.5137 -0.1793 -0.9249 + 6186TIP3 OH237426 2.139 2.977 2.268 -0.0484 0.1995 0.4126 + 6186TIP3 H137427 2.060 2.924 2.262 0.6005 -0.6859 -0.5964 + 6186TIP3 H237428 2.194 2.932 2.332 0.5796 -0.4877 -0.5793 + 6187TIP3 OH237429 2.905 0.356 1.622 -0.5004 -0.5530 0.0831 + 6187TIP3 H137430 2.826 0.362 1.676 -0.7100 -1.9207 -0.0597 + 6187TIP3 H237431 2.920 0.263 1.610 -0.1220 -0.2942 -1.7413 + 6188TIP3 OH237432 1.117 5.019 7.592 0.1133 -0.3567 -0.3546 + 6188TIP3 H137433 1.174 5.014 7.669 -0.4668 -1.6551 0.0272 + 6188TIP3 H237434 1.174 5.051 7.522 1.6558 -2.5691 -0.2456 + 6189TIP3 OH237435 0.093 0.668 8.428 -0.3140 0.7944 -0.7569 + 6189TIP3 H137436 0.159 0.694 8.492 0.1782 -1.8234 -0.0714 + 6189TIP3 H237437 0.039 0.746 8.416 1.4100 2.2740 0.5163 + 6190TIP3 OH237438 1.161 5.254 9.153 -0.2933 -0.4500 -0.5501 + 6190TIP3 H137439 1.102 5.244 9.228 -1.9028 -0.9338 -1.8345 + 6190TIP3 H237440 1.220 5.179 9.159 -0.2111 -0.3315 0.3736 + 6191TIP3 OH237441 1.549 4.584 9.581 -0.0799 0.0232 -0.5454 + 6191TIP3 H137442 1.636 4.575 9.542 1.5802 0.9181 2.6720 + 6191TIP3 H237443 1.505 4.648 9.525 1.6185 0.2045 -1.7707 + 6192TIP3 OH237444 2.260 0.004 8.943 0.0689 -0.7673 0.1442 + 6192TIP3 H137445 2.323 0.041 8.882 -0.1620 -0.5375 0.0442 + 6192TIP3 H237446 2.296 -0.082 8.966 -0.5531 -1.4895 -1.4161 + 6193TIP3 OH237447 4.532 2.761 3.329 -0.1671 0.6547 -0.1579 + 6193TIP3 H137448 4.556 2.845 3.368 1.1070 0.3360 -0.2138 + 6193TIP3 H237449 4.437 2.765 3.320 -0.4567 1.0138 2.3687 + 6194TIP3 OH237450 1.526 4.083 7.019 0.4501 0.6644 0.8675 + 6194TIP3 H137451 1.595 4.146 7.043 0.5722 0.5413 0.8427 + 6194TIP3 H237452 1.448 4.115 7.064 0.6577 0.4769 1.3799 + 6195TIP3 OH237453 6.695 6.053 0.228 -0.1024 -0.2804 0.0470 + 6195TIP3 H137454 6.723 6.109 0.155 2.1948 -0.5757 0.6067 + 6195TIP3 H237455 6.683 5.967 0.189 0.7858 -0.3645 -0.0614 + 6196TIP3 OH237456 1.737 6.174 7.924 0.2592 -0.1231 -0.0385 + 6196TIP3 H137457 1.807 6.153 7.986 -0.8543 -0.4566 1.1404 + 6196TIP3 H237458 1.711 6.263 7.946 -0.3618 -0.3586 0.2138 + 6197TIP3 OH237459 5.164 4.542 0.056 -1.0552 -0.3812 -0.6972 + 6197TIP3 H137460 5.110 4.620 0.045 -0.3903 -0.2146 -3.2619 + 6197TIP3 H237461 5.240 4.572 0.106 -2.3646 -0.2332 1.3509 + 6198TIP3 OH237462 1.338 4.858 0.025 0.5850 -0.2551 -0.2173 + 6198TIP3 H137463 1.430 4.861 -0.001 1.2241 1.1902 1.9443 + 6198TIP3 H237464 1.290 4.891 -0.052 1.7317 -1.8281 -1.6784 + 6199TIP3 OH237465 2.731 2.574 0.169 -0.3010 0.3358 -0.3280 + 6199TIP3 H137466 2.680 2.648 0.134 -0.1735 0.4428 -0.2875 + 6199TIP3 H237467 2.676 2.498 0.152 -0.2173 0.3824 -0.7968 + 6200TIP3 OH237468 1.012 1.675 8.159 0.1157 -0.3214 -0.0455 + 6200TIP3 H137469 1.079 1.713 8.102 0.4261 0.1325 0.6046 + 6200TIP3 H237470 1.062 1.634 8.230 -0.2735 -0.6643 0.0332 + 6201TIP3 OH237471 6.453 4.969 2.239 0.0070 -0.1000 -0.6846 + 6201TIP3 H137472 6.459 5.042 2.177 3.1309 -0.2703 -0.7322 + 6201TIP3 H237473 6.517 4.990 2.307 -1.5169 -1.1759 1.1917 + 6202TIP3 OH237474 3.165 5.443 1.462 0.3383 -0.4736 -0.2423 + 6202TIP3 H137475 3.178 5.431 1.368 -0.8775 -1.7858 -0.2769 + 6202TIP3 H237476 3.247 5.411 1.502 -0.1356 -2.4376 -0.7442 + 6203TIP3 OH237477 1.681 4.642 7.526 -0.7505 -0.4595 0.4061 + 6203TIP3 H137478 1.633 4.701 7.468 -0.0187 -0.6585 -0.4189 + 6203TIP3 H237479 1.614 4.585 7.563 -1.1252 -0.8815 -0.8953 + 6204TIP3 OH237480 3.724 5.647 7.819 -0.5485 0.0954 -0.9027 + 6204TIP3 H137481 3.794 5.701 7.854 -0.0460 -0.3340 -1.2401 + 6204TIP3 H237482 3.685 5.700 7.749 -0.2991 0.1671 -0.9864 + 6205TIP3 OH237483 6.576 2.736 2.604 -0.0369 0.8084 0.3202 + 6205TIP3 H137484 6.592 2.728 2.510 0.5554 -2.3247 0.5931 + 6205TIP3 H237485 6.639 2.802 2.634 0.3574 1.2224 -1.3279 + 6206TIP3 OH237486 4.242 2.462 2.318 0.0044 -0.0192 -0.6245 + 6206TIP3 H137487 4.311 2.486 2.380 -0.7220 -2.4402 1.2899 + 6206TIP3 H237488 4.161 2.470 2.368 -0.8317 0.0471 -1.9493 + 6207TIP3 OH237489 1.202 5.184 2.307 -0.1192 0.4648 -0.3148 + 6207TIP3 H137490 1.193 5.089 2.298 0.3945 0.3909 -0.1044 + 6207TIP3 H237491 1.113 5.215 2.323 -0.0321 -0.2171 1.7819 + 6208TIP3 OH237492 3.081 2.244 8.282 -0.1696 0.2439 0.7166 + 6208TIP3 H137493 3.012 2.245 8.215 0.1650 -1.4916 0.2791 + 6208TIP3 H237494 3.034 2.249 8.365 -0.7254 0.5453 0.3911 + 6209TIP3 OH237495 3.762 1.246 7.785 0.0995 0.4448 0.1053 + 6209TIP3 H137496 3.672 1.220 7.806 0.8231 -0.1927 2.7017 + 6209TIP3 H237497 3.754 1.289 7.699 -2.7997 1.1794 0.6129 + 6210TIP3 OH237498 4.871 2.116 6.799 0.3468 -0.9019 -0.4590 + 6210TIP3 H137499 4.892 2.200 6.759 -0.3802 0.0612 1.1027 + 6210TIP3 H237500 4.898 2.051 6.734 1.0254 0.5212 -1.6480 + 6211TIP3 OH237501 6.181 1.884 9.406 0.2330 -0.5780 0.0532 + 6211TIP3 H137502 6.227 1.896 9.323 -0.1460 1.9889 0.1163 + 6211TIP3 H237503 6.096 1.847 9.382 -0.2590 1.0478 -0.8706 + 6212TIP3 OH237504 1.830 1.203 2.664 -0.1957 -0.2462 -0.6685 + 6212TIP3 H137505 1.918 1.235 2.686 -0.8006 0.2855 1.1863 + 6212TIP3 H237506 1.843 1.149 2.587 1.6956 0.1818 -0.7097 + 6213TIP3 OH237507 4.632 0.776 2.921 0.1507 -0.0653 0.1186 + 6213TIP3 H137508 4.612 0.686 2.947 0.2791 -0.0067 0.4290 + 6213TIP3 H237509 4.615 0.829 2.999 1.2025 0.0212 0.3145 + 6214TIP3 OH237510 3.721 6.301 8.455 -0.1800 -0.1978 -0.6833 + 6214TIP3 H137511 3.639 6.252 8.452 -0.3913 -0.0603 1.5713 + 6214TIP3 H237512 3.696 6.388 8.485 0.7873 -0.1944 0.1536 + 6215TIP3 OH237513 1.031 1.916 2.749 0.0319 0.1805 -0.2539 + 6215TIP3 H137514 1.016 1.859 2.825 -1.2362 0.4483 -0.2751 + 6215TIP3 H237515 0.943 1.945 2.724 0.2992 -0.7254 -2.4705 + 6216TIP3 OH237516 0.405 6.138 6.952 -0.0099 0.2647 -0.3430 + 6216TIP3 H137517 0.440 6.141 7.041 -1.1023 -0.0075 0.1092 + 6216TIP3 H237518 0.459 6.201 6.903 1.1071 -0.1571 0.3116 + 6217TIP3 OH237519 2.983 0.474 9.534 0.2903 0.0731 -0.4691 + 6217TIP3 H137520 2.970 0.382 9.512 2.0821 -0.2670 -0.2909 + 6217TIP3 H237521 2.897 0.514 9.524 -0.4797 -1.5741 -0.7499 + 6218TIP3 OH237522 4.970 1.023 8.469 -0.3948 0.2611 -0.0428 + 6218TIP3 H137523 4.999 1.085 8.537 0.2960 -1.0326 0.9006 + 6218TIP3 H237524 4.985 1.069 8.387 2.7743 0.3678 0.4706 + 6219TIP3 OH237525 0.990 3.402 1.880 -0.3200 0.4761 0.0109 + 6219TIP3 H137526 0.965 3.364 1.965 -1.4420 0.6250 -0.2359 + 6219TIP3 H237527 0.909 3.439 1.846 0.2523 0.9451 -0.8644 + 6220TIP3 OH237528 1.957 2.148 2.801 -0.4518 0.1233 -0.0496 + 6220TIP3 H137529 2.021 2.216 2.822 -0.0755 -0.4169 0.6176 + 6220TIP3 H237530 1.872 2.192 2.805 -0.4190 0.1311 2.5955 + 6221TIP3 OH237531 0.522 5.793 7.779 -0.5121 -0.3101 -0.2645 + 6221TIP3 H137532 0.584 5.768 7.848 -0.9219 1.4170 0.8088 + 6221TIP3 H237533 0.490 5.879 7.807 -0.9970 0.2683 -2.4337 + 6222TIP3 OH237534 4.757 3.938 7.495 0.7361 0.1876 0.3408 + 6222TIP3 H137535 4.846 3.916 7.469 0.7972 -1.1248 1.5021 + 6222TIP3 H237536 4.754 3.918 7.589 -0.9530 -0.4655 0.1929 + 6223TIP3 OH237537 3.023 1.932 3.321 0.0711 -0.2986 -0.0572 + 6223TIP3 H137538 3.013 1.936 3.226 -0.1895 -1.5746 -0.1005 + 6223TIP3 H237539 2.940 1.968 3.355 -1.5304 -3.3290 -0.3836 + 6224TIP3 OH237540 2.560 0.331 0.419 -0.0856 0.3237 -0.0912 + 6224TIP3 H137541 2.607 0.284 0.488 -0.2241 -1.8514 -1.3746 + 6224TIP3 H237542 2.475 0.351 0.458 0.5920 1.0763 1.0553 + 6225TIP3 OH237543 0.939 4.415 0.643 0.6424 0.1759 0.4373 + 6225TIP3 H137544 0.930 4.412 0.739 -0.0144 2.6238 0.5201 + 6225TIP3 H237545 0.945 4.509 0.623 -0.8926 -0.1733 -2.0532 + 6226TIP3 OH237546 0.798 0.237 1.488 0.1088 0.1614 -0.1354 + 6226TIP3 H137547 0.829 0.300 1.553 0.0803 -0.3589 0.3867 + 6226TIP3 H237548 0.870 0.175 1.478 1.9875 2.5792 -3.8425 + 6227TIP3 OH237549 5.228 1.861 2.493 -0.0423 -0.4201 0.2603 + 6227TIP3 H137550 5.230 1.837 2.586 2.2721 -0.7789 0.1846 + 6227TIP3 H237551 5.191 1.784 2.450 -1.6133 -0.0564 0.8980 + 6228TIP3 OH237552 3.813 2.915 1.272 -0.0823 -0.2240 -0.5299 + 6228TIP3 H137553 3.818 2.955 1.358 1.1180 0.2065 -0.7802 + 6228TIP3 H237554 3.810 2.821 1.289 4.0584 -0.4615 0.0139 + 6229TIP3 OH237555 4.020 3.298 1.814 0.3506 -0.1656 0.4725 + 6229TIP3 H137556 4.084 3.269 1.750 -1.0607 1.1091 -1.6557 + 6229TIP3 H237557 4.071 3.314 1.894 2.9087 1.7631 -1.3802 + 6230TIP3 OH237558 4.237 3.346 1.234 0.3753 -0.2617 -0.0639 + 6230TIP3 H137559 4.204 3.256 1.244 0.7412 -0.5242 -1.0445 + 6230TIP3 H237560 4.238 3.360 1.139 0.2522 0.8124 0.0867 + 6231TIP3 OH237561 2.173 6.376 7.025 -0.4842 -0.2047 0.4871 + 6231TIP3 H137562 2.213 6.404 6.942 -0.5409 0.9462 0.8404 + 6231TIP3 H237563 2.171 6.280 7.019 -4.0772 -0.1704 -2.5676 + 6232TIP3 OH237564 2.655 6.655 9.936 0.1289 0.1453 0.2075 + 6232TIP3 H137565 2.585 6.589 9.941 -0.2536 0.5346 0.1094 + 6232TIP3 H237566 2.651 6.700 10.020 0.4898 -0.0549 0.3328 + 6233TIP3 OH237567 0.906 0.801 3.048 0.3005 0.3434 -0.4934 + 6233TIP3 H137568 0.839 0.752 3.001 -0.6217 1.8790 -0.8527 + 6233TIP3 H237569 0.879 0.893 3.040 1.6153 0.8752 0.6858 + 6234TIP3 OH237570 4.114 6.299 9.856 0.5318 -0.5214 0.4240 + 6234TIP3 H137571 4.164 6.265 9.782 -0.9694 1.2903 -1.5240 + 6234TIP3 H237572 4.171 6.365 9.895 0.7724 -0.4665 -0.0164 + 6235TIP3 OH237573 5.823 4.800 1.722 -0.1067 0.3141 0.2542 + 6235TIP3 H137574 5.872 4.746 1.660 0.4196 -0.5553 1.4076 + 6235TIP3 H237575 5.814 4.746 1.800 0.7820 2.0156 1.6087 + 6236TIP3 OH237576 0.593 3.470 8.823 0.4039 0.4313 -0.0694 + 6236TIP3 H137577 0.617 3.413 8.896 0.7168 2.0802 1.1842 + 6236TIP3 H237578 0.610 3.417 8.744 -1.3898 -1.9433 1.0228 + 6237TIP3 OH237579 1.302 3.823 9.128 -0.3179 0.3135 -0.0866 + 6237TIP3 H137580 1.307 3.803 9.035 -1.7537 2.2005 -0.6577 + 6237TIP3 H237581 1.327 3.915 9.134 -0.1612 0.2012 1.4180 + 6238TIP3 OH237582 3.827 0.928 8.189 0.3093 0.0884 -0.4763 + 6238TIP3 H137583 3.780 0.848 8.169 2.7299 -0.9977 -2.2658 + 6238TIP3 H237584 3.790 0.994 8.130 1.5078 -0.9593 -2.4887 + 6239TIP3 OH237585 6.044 3.980 2.189 0.1032 0.1208 -0.3671 + 6239TIP3 H137586 6.121 4.004 2.139 0.2410 -1.7943 -1.1670 + 6239TIP3 H237587 6.005 4.064 2.215 2.2777 1.1414 -0.1324 + 6240TIP3 OH237588 2.536 1.884 9.572 0.7026 0.6100 0.1372 + 6240TIP3 H137589 2.537 1.926 9.486 -1.4625 2.0441 0.7355 + 6240TIP3 H237590 2.572 1.950 9.631 1.6706 -0.1700 0.4495 + 6241TIP3 OH237591 5.341 3.819 1.965 0.3413 -0.0196 0.0788 + 6241TIP3 H137592 5.266 3.826 2.024 1.9148 0.4897 2.1684 + 6241TIP3 H237593 5.410 3.780 2.019 2.1957 1.4384 -1.0984 + 6242TIP3 OH237594 4.401 4.288 8.974 0.1913 0.2256 -0.6611 + 6242TIP3 H137595 4.340 4.356 9.002 0.9783 0.5261 0.4190 + 6242TIP3 H237596 4.487 4.323 8.996 0.6140 -1.0800 -0.1543 + 6243TIP3 OH237597 3.521 5.658 8.024 0.4269 0.1160 -0.2407 + 6243TIP3 H137598 3.592 5.654 7.960 0.3235 -0.3789 -0.3288 + 6243TIP3 H237599 3.496 5.750 8.026 -0.7588 -0.0916 -2.2343 + 6244TIP3 OH237600 4.846 0.616 7.865 0.0224 -0.3174 -0.3509 + 6244TIP3 H137601 4.921 0.577 7.910 -0.0638 0.3982 0.4354 + 6244TIP3 H237602 4.818 0.687 7.923 -0.6067 0.0932 -1.1467 + 6245TIP3 OH237603 2.775 6.699 6.928 -0.1291 0.0676 0.1948 + 6245TIP3 H137604 2.819 6.638 6.987 -1.1083 -1.7749 -0.8926 + 6245TIP3 H237605 2.813 6.784 6.950 1.3239 -0.9038 1.7515 + 6246TIP3 OH237606 4.998 4.757 1.339 0.0917 0.1617 -0.7306 + 6246TIP3 H137607 5.062 4.694 1.306 0.1775 -0.2765 0.2489 + 6246TIP3 H237608 4.986 4.734 1.431 0.6671 2.0132 -0.1423 + 6247TIP3 OH237609 5.000 1.143 1.457 0.1907 0.3475 0.2751 + 6247TIP3 H137610 5.007 1.225 1.408 -0.9929 0.3810 0.1343 + 6247TIP3 H237611 5.062 1.084 1.413 -1.2753 0.1694 -1.7249 + 6248TIP3 OH237612 0.929 3.329 2.148 -0.3935 0.6282 -0.9364 + 6248TIP3 H137613 0.942 3.408 2.200 0.6176 0.8158 -1.4684 + 6248TIP3 H237614 0.975 3.260 2.196 -1.7980 0.1859 -0.1344 + 6249TIP3 OH237615 3.855 4.104 6.966 0.3067 -0.1885 0.0548 + 6249TIP3 H137616 3.946 4.130 6.975 0.1201 1.5143 -2.0643 + 6249TIP3 H237617 3.809 4.154 7.033 0.8638 -0.7904 0.9009 + 6250TIP3 OH237618 0.637 0.658 9.221 0.2910 0.0283 -0.2146 + 6250TIP3 H137619 0.606 0.635 9.133 0.6604 -1.6625 0.0548 + 6250TIP3 H237620 0.672 0.576 9.255 -0.8352 0.3822 1.9227 + 6251TIP3 OH237621 4.842 4.992 1.375 0.2974 0.3614 0.2691 + 6251TIP3 H137622 4.888 4.910 1.354 -1.1141 -0.1896 -0.8193 + 6251TIP3 H237623 4.760 4.963 1.415 0.4738 1.3124 1.3697 + 6252TIP3 OH237624 1.219 4.754 8.578 -0.1041 -0.0013 0.1512 + 6252TIP3 H137625 1.177 4.770 8.663 1.2190 -0.3672 0.8982 + 6252TIP3 H237626 1.214 4.839 8.533 -1.4442 0.0110 0.2851 + 6253TIP3 OH237627 3.440 5.903 7.922 -0.2679 -0.0098 0.0261 + 6253TIP3 H137628 3.381 5.911 7.847 -0.1688 -2.0324 -0.3406 + 6253TIP3 H237629 3.409 5.969 7.984 -2.8999 -0.8924 -0.1986 + 6254TIP3 OH237630 2.303 2.256 1.483 -0.3790 -0.5152 -0.4535 + 6254TIP3 H137631 2.259 2.181 1.523 -0.7751 -0.5206 -0.8871 + 6254TIP3 H237632 2.319 2.316 1.556 -2.6226 0.2372 -0.4949 + 6255TIP3 OH237633 6.656 3.803 1.120 0.2488 -0.1664 0.4007 + 6255TIP3 H137634 6.665 3.897 1.136 0.4135 -0.2041 0.5352 + 6255TIP3 H237635 6.621 3.768 1.202 -0.1888 -0.1668 0.2172 + 6256TIP3 OH237636 1.336 4.455 6.656 0.2752 0.5007 0.6511 + 6256TIP3 H137637 1.320 4.372 6.612 0.1580 0.0911 1.4600 + 6256TIP3 H237638 1.392 4.434 6.730 -1.0218 0.8869 1.7732 + 6257TIP3 OH237639 4.029 5.956 1.659 0.0064 0.0501 -0.5821 + 6257TIP3 H137640 4.004 5.877 1.611 -0.7569 -1.2365 1.7458 + 6257TIP3 H237641 3.948 5.988 1.697 0.4189 1.6063 -0.9355 + 6258TIP3 OH237642 5.145 5.303 2.032 0.2510 0.2605 -0.1746 + 6258TIP3 H137643 5.228 5.322 1.988 1.3586 -0.3515 1.4957 + 6258TIP3 H237644 5.081 5.358 1.989 1.4096 0.3060 -1.9311 + 6259TIP3 OH237645 5.380 2.862 0.683 -0.5284 0.2432 -0.3528 + 6259TIP3 H137646 5.442 2.838 0.753 -0.6431 3.4433 1.0200 + 6259TIP3 H237647 5.314 2.793 0.685 1.1184 -1.4340 0.4861 + 6260TIP3 OH237648 3.118 3.680 9.651 -0.0529 -0.3439 0.2447 + 6260TIP3 H137649 3.139 3.718 9.737 0.3445 -0.7955 0.3544 + 6260TIP3 H237650 3.192 3.622 9.633 0.3599 0.4810 -0.8518 + 6261TIP3 OH237651 2.654 3.358 8.710 -0.0690 -0.1203 0.4843 + 6261TIP3 H137652 2.637 3.324 8.622 -1.8778 0.7304 0.4772 + 6261TIP3 H237653 2.581 3.326 8.763 -0.3498 1.4419 1.0943 + 6262TIP3 OH237654 6.476 1.053 1.985 -0.1225 0.1980 0.5098 + 6262TIP3 H137655 6.406 1.056 1.919 -0.3251 1.5157 0.7506 + 6262TIP3 H237656 6.544 1.000 1.945 -0.2113 1.0281 -0.8281 + 6263TIP3 OH237657 0.658 3.430 7.662 0.2472 0.5438 0.3982 + 6263TIP3 H137658 0.679 3.414 7.571 0.1173 -1.3900 0.6656 + 6263TIP3 H237659 0.737 3.405 7.711 -0.4400 -0.6539 0.9464 + 6264TIP3 OH237660 0.364 6.355 7.534 0.3314 -0.3083 0.0500 + 6264TIP3 H137661 0.275 6.380 7.508 0.2219 0.4315 1.0787 + 6264TIP3 H237662 0.421 6.412 7.483 0.2726 -1.2655 -1.1449 + 6265TIP3 OH237663 0.186 3.593 2.493 -0.6940 0.5922 0.4718 + 6265TIP3 H137664 0.096 3.568 2.515 0.0485 -1.6682 1.1571 + 6265TIP3 H237665 0.232 3.591 2.577 0.0085 1.8539 0.1447 + 6266TIP3 OH237666 5.877 5.422 7.497 -0.3432 0.1313 0.3697 + 6266TIP3 H137667 5.858 5.410 7.590 1.0762 1.1754 0.8460 + 6266TIP3 H237668 5.973 5.425 7.493 -0.3673 -0.4508 -1.2145 + 6267TIP3 OH237669 6.592 2.471 1.861 0.4123 -0.4578 0.4284 + 6267TIP3 H137670 6.598 2.409 1.787 -0.6457 -0.6309 0.4738 + 6267TIP3 H237671 6.667 2.529 1.849 -0.7475 0.7222 -1.9098 + 6268TIP3 OH237672 4.248 1.241 0.066 -0.4354 0.5591 0.0035 + 6268TIP3 H137673 4.332 1.284 0.048 1.5403 -2.1643 1.8817 + 6268TIP3 H237674 4.228 1.193 -0.014 1.0686 -0.5543 0.2404 + 6269TIP3 OH237675 6.429 5.191 1.418 -0.0968 -0.3489 0.2814 + 6269TIP3 H137676 6.497 5.221 1.477 0.9599 -0.2486 -0.9521 + 6269TIP3 H237677 6.467 5.115 1.374 -0.8263 -0.3676 -0.3421 + 6270TIP3 OH237678 2.929 1.919 1.158 0.9214 -0.1177 0.9247 + 6270TIP3 H137679 2.913 1.962 1.242 0.2483 -0.4260 0.9610 + 6270TIP3 H237680 2.899 1.829 1.170 0.1872 0.0088 0.1545 + 6271TIP3 OH237681 2.310 2.387 7.223 -0.2852 0.0424 0.2590 + 6271TIP3 H137682 2.306 2.477 7.256 1.5908 -0.0732 0.9383 + 6271TIP3 H237683 2.386 2.385 7.166 1.6580 -1.7964 2.6983 + 6272TIP3 OH237684 4.947 2.294 7.964 -0.4176 0.1406 0.5332 + 6272TIP3 H137685 5.009 2.231 8.001 -0.0774 1.0717 1.5966 + 6272TIP3 H237686 4.980 2.309 7.875 0.1187 -0.3762 0.6359 + 6273TIP3 OH237687 1.694 5.521 7.800 0.0872 -0.0228 0.1154 + 6273TIP3 H137688 1.643 5.549 7.724 -1.6497 1.2950 1.6735 + 6273TIP3 H237689 1.755 5.593 7.816 -0.2767 0.1909 0.5720 + 6274TIP3 OH237690 5.309 0.242 7.724 0.0856 -0.7429 0.1087 + 6274TIP3 H137691 5.392 0.280 7.752 0.0640 -1.2611 0.8929 + 6274TIP3 H237692 5.333 0.172 7.664 0.0810 2.0625 -3.5038 + 6275TIP3 OH237693 4.599 0.503 9.273 -0.1502 -0.0786 0.5177 + 6275TIP3 H137694 4.660 0.573 9.249 -1.8250 2.0193 2.0210 + 6275TIP3 H237695 4.558 0.478 9.190 0.0988 1.1277 0.0028 + 6276TIP3 OH237696 3.619 5.288 1.986 -0.6846 0.6723 -0.0395 + 6276TIP3 H137697 3.641 5.221 2.050 -3.5436 -0.3844 -0.0362 + 6276TIP3 H237698 3.703 5.314 1.949 0.7482 -0.9956 1.8294 + 6277TIP3 OH237699 5.126 2.387 2.339 -0.2586 0.3057 -0.0596 + 6277TIP3 H137700 5.212 2.346 2.349 -0.2488 0.5912 1.2254 + 6277TIP3 H237701 5.064 2.315 2.347 -0.1651 0.2001 -0.2754 + 6278TIP3 OH237702 6.524 0.012 0.006 0.1571 -0.1282 -0.7643 + 6278TIP3 H137703 6.559 -0.077 0.018 -0.2865 -0.6944 -3.0446 + 6278TIP3 H237704 6.457 0.020 0.073 2.0094 -0.4504 1.2297 + 6279TIP3 OH237705 1.928 0.653 0.993 -0.2715 0.1588 0.0111 + 6279TIP3 H137706 1.952 0.567 0.959 -2.0016 -0.3287 -0.0945 + 6279TIP3 H237707 1.866 0.635 1.064 0.4718 1.2829 0.9811 + 6280TIP3 OH237708 1.824 2.084 2.466 0.2792 -0.3798 0.4665 + 6280TIP3 H137709 1.755 2.136 2.506 -1.7042 -2.3037 -0.2783 + 6280TIP3 H237710 1.800 2.079 2.373 2.6675 0.7472 -0.2924 + 6281TIP3 OH237711 5.139 3.104 9.802 0.0786 -0.0930 0.9263 + 6281TIP3 H137712 5.227 3.121 9.837 0.1116 -1.0188 1.3219 + 6281TIP3 H237713 5.137 3.009 9.789 -1.3603 -0.2748 2.2715 + 6282TIP3 OH237714 6.500 3.796 0.530 0.2317 -0.3738 0.0013 + 6282TIP3 H137715 6.579 3.747 0.552 0.6977 0.3717 0.0436 + 6282TIP3 H237716 6.449 3.799 0.611 1.1917 0.9962 0.5852 + 6283TIP3 OH237717 3.577 1.788 3.145 -0.0367 -0.3356 -0.1101 + 6283TIP3 H137718 3.525 1.787 3.225 -0.1429 1.2761 -0.1128 + 6283TIP3 H237719 3.590 1.696 3.123 -1.5852 -0.7895 0.7223 + 6284TIP3 OH237720 0.496 3.642 9.623 -0.6802 0.0988 0.3241 + 6284TIP3 H137721 0.515 3.558 9.581 -0.6068 0.4612 -0.3753 + 6284TIP3 H237722 0.562 3.702 9.588 1.2685 -0.2205 3.1174 + 6285TIP3 OH237723 5.261 2.472 0.251 -0.1030 0.0933 0.5062 + 6285TIP3 H137724 5.334 2.531 0.234 0.2728 -0.4251 0.2997 + 6285TIP3 H237725 5.237 2.438 0.165 -0.8556 0.5600 0.5159 + 6286TIP3 OH237726 0.797 5.074 9.892 0.5269 -0.4593 0.2568 + 6286TIP3 H137727 0.739 5.120 9.831 0.3710 0.1918 0.8853 + 6286TIP3 H237728 0.745 5.000 9.924 0.0883 0.0343 0.7010 + 6287TIP3 OH237729 5.936 2.102 0.561 -0.2908 -0.2763 -0.6517 + 6287TIP3 H137730 5.970 2.187 0.588 -2.0213 0.1568 0.2994 + 6287TIP3 H237731 6.011 2.057 0.523 0.8700 1.3224 -0.3380 + 6288TIP3 OH237732 5.079 3.968 0.544 0.1285 -0.1921 -0.9797 + 6288TIP3 H137733 5.120 3.893 0.502 3.2707 1.3886 -1.0483 + 6288TIP3 H237734 5.054 4.026 0.472 -2.1476 -0.9685 -0.9197 + 6289TIP3 OH237735 5.460 0.588 1.216 0.1290 0.1256 0.3195 + 6289TIP3 H137736 5.461 0.505 1.264 1.1797 -1.1089 -1.6869 + 6289TIP3 H237737 5.518 0.645 1.266 2.4007 -1.6046 -0.1721 + 6290TIP3 OH237738 0.184 1.254 9.350 0.3935 -0.1719 -0.2694 + 6290TIP3 H137739 0.091 1.270 9.369 0.7215 -0.7514 2.1267 + 6290TIP3 H237740 0.225 1.340 9.358 0.2447 -0.1030 -0.2354 + 6291TIP3 OH237741 5.827 3.002 2.757 0.1463 -0.3031 0.5379 + 6291TIP3 H137742 5.789 2.966 2.837 1.6936 0.1482 1.5373 + 6291TIP3 H237743 5.916 3.028 2.783 0.1687 1.2822 -0.9403 + 6292TIP3 OH237744 0.030 2.612 1.027 0.3161 -0.1467 0.0366 + 6292TIP3 H137745 -0.059 2.644 1.011 0.0660 -0.0322 1.5380 + 6292TIP3 H237746 0.084 2.664 0.969 -0.6556 -0.7489 -1.4832 + 6293TIP3 OH237747 3.473 4.376 9.862 -0.0092 0.3987 0.0259 + 6293TIP3 H137748 3.454 4.429 9.939 -1.4317 -1.0550 0.7262 + 6293TIP3 H237749 3.417 4.299 9.871 1.4438 -0.8828 -1.3215 + 6294TIP3 OH237750 3.696 3.017 1.516 -0.2206 0.3674 -0.1118 + 6294TIP3 H137751 3.683 2.975 1.601 3.2698 -3.1682 -1.0113 + 6294TIP3 H237752 3.630 2.976 1.459 0.1137 -0.4302 0.0580 + 6295TIP3 OH237753 0.689 1.043 1.034 0.0224 0.3333 -0.1866 + 6295TIP3 H137754 0.641 1.033 1.117 -0.6549 -4.3853 -0.8449 + 6295TIP3 H237755 0.781 1.034 1.058 -0.2457 -2.8084 0.0901 + 6296TIP3 OH237756 2.172 0.614 9.253 0.3382 -0.3015 0.0741 + 6296TIP3 H137757 2.181 0.627 9.347 1.8558 0.8616 -0.1980 + 6296TIP3 H237758 2.241 0.668 9.214 -0.6458 -0.2664 -1.7383 + 6297TIP3 OH237759 4.373 1.018 7.063 0.4408 -0.0014 0.1637 + 6297TIP3 H137760 4.361 1.003 6.970 -0.4435 0.1530 0.2513 + 6297TIP3 H237761 4.423 0.942 7.093 -0.8338 -0.9594 -0.0874 + 6298TIP3 OH237762 4.167 1.671 9.266 -0.1787 0.3497 0.7061 + 6298TIP3 H137763 4.088 1.664 9.212 1.1146 0.4194 -1.3469 + 6298TIP3 H237764 4.192 1.763 9.258 -0.1547 0.4420 1.7618 + 6299TIP3 OH237765 0.842 0.885 9.081 0.1856 0.4368 -0.0274 + 6299TIP3 H137766 0.815 0.920 8.997 -0.6208 -1.1030 -0.4513 + 6299TIP3 H237767 0.801 0.798 9.085 2.1341 -0.5025 0.9015 + 6300TIP3 OH237768 0.624 1.553 9.274 -0.2766 0.2436 0.2456 + 6300TIP3 H137769 0.591 1.559 9.184 -1.6205 1.8131 0.8063 + 6300TIP3 H237770 0.547 1.532 9.326 0.4977 -0.6925 1.0598 + 6301TIP3 OH237771 4.966 4.113 8.525 0.8785 -0.1276 0.3539 + 6301TIP3 H137772 4.971 4.019 8.505 1.7559 0.4038 -2.4140 + 6301TIP3 H237773 4.905 4.148 8.461 1.7846 1.4094 0.2801 + 6302TIP3 OH237774 3.951 0.103 0.150 0.0843 -0.3142 0.1911 + 6302TIP3 H137775 3.890 0.032 0.130 -0.1938 -0.2425 0.7863 + 6302TIP3 H237776 4.020 0.061 0.201 1.4154 -0.7509 -1.8510 + 6303TIP3 OH237777 4.802 1.454 1.529 -0.3314 0.0245 -0.0870 + 6303TIP3 H137778 4.787 1.507 1.450 -1.3330 -1.4718 -0.9733 + 6303TIP3 H237779 4.896 1.457 1.543 -0.0294 -0.1876 -1.7747 + 6304TIP3 OH237780 3.966 6.084 1.944 0.5060 -0.1960 0.7108 + 6304TIP3 H137781 4.002 6.117 1.862 -2.2029 0.8617 -0.1816 + 6304TIP3 H237782 4.016 6.128 2.012 1.5214 0.4133 -0.4019 + 6305TIP3 OH237783 5.791 4.962 7.506 0.3238 0.5459 0.1561 + 6305TIP3 H137784 5.722 4.938 7.445 0.2069 -1.4570 0.9910 + 6305TIP3 H237785 5.824 5.045 7.474 -2.2380 1.4050 -0.4500 + 6306TIP3 OH237786 3.538 2.432 7.855 0.4480 -0.2712 0.1889 + 6306TIP3 H137787 3.467 2.491 7.879 0.0427 -0.9835 0.7906 + 6306TIP3 H237788 3.618 2.483 7.869 0.0913 0.2767 0.2561 + 6307TIP3 OH237789 0.062 0.492 2.167 -0.2360 -0.4217 0.4179 + 6307TIP3 H137790 -0.032 0.501 2.180 -0.1034 -0.5944 1.6396 + 6307TIP3 H237791 0.077 0.517 2.076 -1.2825 0.9254 0.6027 + 6308TIP3 OH237792 1.114 0.394 1.416 0.3064 0.2735 0.0349 + 6308TIP3 H137793 1.188 0.337 1.438 -0.0622 -0.0374 0.4831 + 6308TIP3 H237794 1.052 0.381 1.488 0.6804 2.0571 0.7349 + 6309TIP3 OH237795 2.723 5.947 8.261 0.1079 0.5711 0.0461 + 6309TIP3 H137796 2.726 5.971 8.353 -0.8554 -0.3850 0.3489 + 6309TIP3 H237797 2.696 5.855 8.261 0.6095 0.4028 -1.1737 + 6310TIP3 OH237798 1.111 3.108 0.232 -0.6851 0.0413 0.0208 + 6310TIP3 H137799 1.134 3.173 0.298 -0.9615 0.0855 0.0765 + 6310TIP3 H237800 1.033 3.143 0.190 1.0128 1.3632 -2.2423 + 6311TIP3 OH237801 1.343 3.549 1.731 -0.4380 -0.9379 -0.2998 + 6311TIP3 H137802 1.313 3.638 1.750 -1.9502 -1.3171 -0.7861 + 6311TIP3 H237803 1.432 3.546 1.766 -0.4827 0.6577 0.0237 + 6312TIP3 OH237804 1.079 3.145 2.868 0.3230 0.0032 -0.2706 + 6312TIP3 H137805 1.087 3.055 2.899 0.3145 0.5182 1.3198 + 6312TIP3 H237806 1.135 3.196 2.927 -0.6983 1.2151 -0.3063 + 6313TIP3 OH237807 2.847 3.985 2.612 -0.0547 -0.2288 -0.1583 + 6313TIP3 H137808 2.793 4.039 2.669 1.2178 0.2848 0.5970 + 6313TIP3 H237809 2.913 4.045 2.577 0.2220 -0.9030 -0.8150 + 6314TIP3 OH237810 0.220 4.844 2.397 0.2595 0.3912 -0.2891 + 6314TIP3 H137811 0.212 4.938 2.416 -0.3875 -0.2770 3.6994 + 6314TIP3 H237812 0.140 4.806 2.431 1.9348 -1.9213 1.3620 + 6315TIP3 OH237813 3.428 3.138 0.118 -0.4751 0.0536 -0.0762 + 6315TIP3 H137814 3.335 3.136 0.095 -0.5423 1.1524 0.0604 + 6315TIP3 H237815 3.449 3.231 0.129 0.6879 -0.1595 -0.2799 + 6316TIP3 OH237816 4.339 4.927 0.337 0.0344 0.0261 -0.7327 + 6316TIP3 H137817 4.294 5.003 0.302 -0.3680 -0.4851 -1.3552 + 6316TIP3 H237818 4.411 4.911 0.277 0.3531 0.1452 -0.3872 + 6317TIP3 OH237819 4.730 0.850 2.686 0.9213 0.6577 0.1030 + 6317TIP3 H137820 4.699 0.829 2.774 -1.1156 1.0013 -0.4862 + 6317TIP3 H237821 4.818 0.886 2.699 0.9426 0.0221 1.9117 + 6318TIP3 OH237822 0.097 2.974 3.058 0.3333 0.0853 0.2481 + 6318TIP3 H137823 0.123 3.051 3.008 -1.7383 -0.5094 -1.9097 + 6318TIP3 H237824 0.060 3.009 3.139 0.4462 1.2703 -0.2004 + 6319TIP3 OH237825 0.016 4.654 0.354 0.2182 0.2970 -0.1546 + 6319TIP3 H137826 -0.040 4.616 0.287 0.0420 -0.7728 0.5697 + 6319TIP3 H237827 0.013 4.591 0.426 2.0472 0.4064 0.0605 + 6320TIP3 OH237828 5.645 2.779 9.363 0.0772 0.2303 -0.5190 + 6320TIP3 H137829 5.578 2.833 9.404 -1.6016 -1.3549 -1.0058 + 6320TIP3 H237830 5.701 2.752 9.435 -0.9148 0.1050 0.2295 + 6321TIP3 OH237831 4.104 2.482 0.391 0.0151 -0.1400 -0.0095 + 6321TIP3 H137832 4.036 2.538 0.429 0.6935 1.3042 -0.8609 + 6321TIP3 H237833 4.058 2.401 0.369 -1.0246 0.1177 1.1122 + 6322TIP3 OH237834 3.624 2.266 9.839 0.1307 -0.2250 0.3250 + 6322TIP3 H137835 3.641 2.270 9.744 1.1764 -1.4724 0.4312 + 6322TIP3 H237836 3.532 2.241 9.846 0.0835 -0.2625 -0.3632 + 6323TIP3 OH237837 5.086 1.767 8.296 0.4754 -0.6562 0.0785 + 6323TIP3 H137838 5.131 1.697 8.343 0.2883 -0.9603 -0.1959 + 6323TIP3 H237839 5.140 1.783 8.218 0.8757 -0.0380 0.4705 + 6324TIP3 OH237840 3.112 5.092 2.937 -0.4518 0.1638 -0.1065 + 6324TIP3 H137841 3.046 5.159 2.957 1.2693 1.8127 0.3944 + 6324TIP3 H237842 3.193 5.126 2.977 0.4921 -2.2701 0.2122 + 6325TIP3 OH237843 1.351 5.042 9.122 0.9835 -0.0912 0.1267 + 6325TIP3 H137844 1.367 4.962 9.072 -2.3416 -1.8478 1.5368 + 6325TIP3 H237845 1.395 5.027 9.206 0.1867 -0.5938 0.4684 + 6326TIP3 OH237846 2.277 4.539 9.011 0.0279 -0.3796 0.2832 + 6326TIP3 H137847 2.294 4.502 9.097 0.1539 0.3783 0.5911 + 6326TIP3 H237848 2.224 4.473 8.966 -1.3678 -0.1196 1.4872 + 6327TIP3 OH237849 5.665 0.732 2.332 -0.0029 0.0023 -0.2238 + 6327TIP3 H137850 5.634 0.770 2.415 2.5986 0.8077 0.4626 + 6327TIP3 H237851 5.590 0.742 2.272 -1.4765 0.6579 1.6269 + 6328TIP3 OH237852 2.977 0.528 7.983 0.0600 -0.6014 -0.6359 + 6328TIP3 H137853 3.005 0.482 7.904 0.3115 -1.9797 0.2242 + 6328TIP3 H237854 3.015 0.478 8.055 -1.3845 -0.2477 0.4224 + 6329TIP3 OH237855 2.408 0.207 7.541 0.8255 0.2096 -0.4956 + 6329TIP3 H137856 2.450 0.285 7.505 1.0353 0.6421 0.6310 + 6329TIP3 H237857 2.420 0.140 7.474 -0.0833 1.3430 -1.8377 + 6330TIP3 OH237858 2.954 2.494 9.714 0.3010 -0.6217 -0.0495 + 6330TIP3 H137859 2.887 2.426 9.726 -1.7161 0.7900 -2.3455 + 6330TIP3 H237860 2.915 2.572 9.754 -1.0276 1.0094 -4.0595 + 6331TIP3 OH237861 1.814 1.308 1.146 -0.2868 0.2047 -0.0298 + 6331TIP3 H137862 1.900 1.342 1.170 0.2428 -0.6369 -0.6875 + 6331TIP3 H237863 1.796 1.346 1.060 -1.6463 2.2498 1.0684 + 6332TIP3 OH237864 3.841 5.015 7.538 -0.0173 -0.7159 0.1826 + 6332TIP3 H137865 3.901 5.047 7.606 -0.8932 0.0062 0.6390 + 6332TIP3 H237866 3.754 5.025 7.577 -0.6278 0.8495 -1.4638 + 6333TIP3 OH237867 6.599 0.160 9.532 -0.8675 -0.0917 0.3785 + 6333TIP3 H137868 6.690 0.148 9.558 -0.9988 -0.1812 0.8030 + 6333TIP3 H237869 6.600 0.237 9.475 -0.6692 0.4835 1.1555 + 6334TIP3 OH237870 5.638 1.205 2.670 0.0634 -0.2292 0.4762 + 6334TIP3 H137871 5.633 1.298 2.693 -1.2040 -0.1097 -0.2235 + 6334TIP3 H237872 5.628 1.159 2.754 1.2370 0.2539 0.8995 + 6335TIP3 OH237873 2.352 0.933 8.875 0.0879 0.1906 0.2300 + 6335TIP3 H137874 2.394 0.992 8.811 0.7488 0.1873 0.6462 + 6335TIP3 H237875 2.350 0.848 8.831 0.6858 0.1536 0.2646 + 6336TIP3 OH237876 5.042 0.245 7.573 -0.2624 -0.2242 -0.0978 + 6336TIP3 H137877 4.961 0.295 7.561 0.7514 1.2409 -1.0940 + 6336TIP3 H237878 5.091 0.294 7.639 -0.2262 -1.2117 0.6491 + 6337TIP3 OH237879 6.396 5.862 8.254 -0.0752 -0.3787 0.0643 + 6337TIP3 H137880 6.363 5.881 8.167 0.1119 1.1618 0.2995 + 6337TIP3 H237881 6.491 5.854 8.243 -0.1295 -0.9694 0.0058 + 6338TIP3 OH237882 3.596 0.905 1.527 -0.7300 0.0378 0.1621 + 6338TIP3 H137883 3.523 0.856 1.566 1.3553 -0.6214 3.5985 + 6338TIP3 H237884 3.673 0.850 1.540 0.7980 1.6686 -1.3414 + 6339TIP3 OH237885 0.287 3.864 8.923 0.5170 0.3599 0.4143 + 6339TIP3 H137886 0.218 3.865 8.858 -0.9499 -0.7192 1.8697 + 6339TIP3 H237887 0.298 3.772 8.945 -0.0918 0.7668 2.7064 + 6340TIP3 OH237888 4.699 5.858 7.559 0.4602 0.0644 -0.4634 + 6340TIP3 H137889 4.670 5.775 7.521 -1.6158 1.2012 -1.5694 + 6340TIP3 H237890 4.744 5.903 7.488 -0.6406 0.8802 -0.6794 + 6341TIP3 OH237891 2.038 4.950 1.844 0.1616 -0.3778 0.4400 + 6341TIP3 H137892 2.111 5.010 1.830 -0.5034 0.7115 1.3639 + 6341TIP3 H237893 1.986 4.956 1.764 -1.9110 3.3011 1.7886 + 6342TIP3 OH237894 3.316 3.013 8.919 -0.6677 0.3311 0.0693 + 6342TIP3 H137895 3.273 3.000 8.834 -1.2720 0.2489 0.3832 + 6342TIP3 H237896 3.354 2.927 8.940 0.6822 0.6995 -0.7581 + 6343TIP3 OH237897 1.671 0.540 6.941 0.6243 -0.0534 0.6826 + 6343TIP3 H137898 1.744 0.568 6.886 1.2228 -2.2819 0.2387 + 6343TIP3 H237899 1.600 0.600 6.919 1.3029 0.0612 -1.4166 + 6344TIP3 OH237900 4.895 4.761 7.619 0.4481 0.3379 -0.1064 + 6344TIP3 H137901 4.869 4.851 7.636 -0.3787 -0.1841 1.5963 + 6344TIP3 H237902 4.922 4.761 7.527 -0.8570 2.0070 -0.5398 + 6345TIP3 OH237903 3.957 0.660 2.595 -0.9518 -0.2399 0.2536 + 6345TIP3 H137904 4.023 0.602 2.558 -0.2877 0.8245 -0.2777 + 6345TIP3 H237905 3.928 0.713 2.521 -0.6756 0.9154 0.9455 + 6346TIP3 OH237906 4.936 2.619 9.585 0.5003 0.6242 -0.1374 + 6346TIP3 H137907 4.895 2.548 9.635 -0.6785 1.1040 -0.3746 + 6346TIP3 H237908 5.004 2.576 9.534 -0.4907 -0.4329 -0.6181 + 6347TIP3 OH237909 1.874 2.947 8.101 0.0299 -0.0483 0.8241 + 6347TIP3 H137910 1.951 2.890 8.102 -0.9011 -1.4315 -0.4758 + 6347TIP3 H237911 1.851 2.954 8.008 -0.4581 1.6927 1.0416 + 6348TIP3 OH237912 1.020 3.704 9.110 0.3125 -0.2615 -0.3232 + 6348TIP3 H137913 0.960 3.738 9.177 -0.4411 -1.8476 -0.1444 + 6348TIP3 H237914 1.077 3.644 9.157 0.1041 -1.0050 -1.0007 + 6349TIP3 OH237915 0.884 0.636 7.326 -0.3029 1.4055 0.1344 + 6349TIP3 H137916 0.821 0.707 7.315 0.4221 2.0042 -0.2622 + 6349TIP3 H237917 0.831 0.556 7.328 -1.0600 1.8917 -0.2535 + 6350TIP3 OH237918 4.037 2.375 0.020 0.5837 -0.3870 -0.2452 + 6350TIP3 H137919 4.069 2.286 0.010 -1.0574 -1.1281 0.7188 + 6350TIP3 H237920 3.952 2.366 0.063 0.9403 1.7142 1.0558 + 6351TIP3 OH237921 5.087 3.850 8.195 0.2289 0.4713 -0.0219 + 6351TIP3 H137922 5.124 3.835 8.108 0.2078 0.5236 -0.0397 + 6351TIP3 H237923 4.997 3.877 8.178 0.1780 0.3339 0.0216 + 6352TIP3 OH237924 4.452 6.429 1.858 0.3321 0.2619 -0.1892 + 6352TIP3 H137925 4.544 6.449 1.838 0.1898 0.9596 -0.1928 + 6352TIP3 H237926 4.444 6.335 1.845 1.2750 0.0354 0.6951 + 6353TIP3 OH237927 5.642 1.698 9.179 -0.1226 -0.4691 0.1227 + 6353TIP3 H137928 5.685 1.764 9.124 -0.5917 -0.9321 -0.8283 + 6353TIP3 H237929 5.690 1.701 9.262 0.4160 0.4554 -0.2040 + 6354TIP3 OH237930 1.637 5.526 6.489 0.4556 0.0824 0.2176 + 6354TIP3 H137931 1.542 5.532 6.495 0.5124 -0.1514 1.5778 + 6354TIP3 H237932 1.653 5.457 6.425 -0.2493 1.9775 -2.1544 + 6355TIP3 OH237933 4.036 0.398 0.384 0.5496 -0.3015 -0.5877 + 6355TIP3 H137934 4.017 0.476 0.436 0.3304 -1.0100 0.4303 + 6355TIP3 H237935 3.971 0.400 0.314 0.7495 0.5907 -0.7617 + 6356TIP3 OH237936 1.478 4.205 7.278 -0.5985 0.1291 -0.3292 + 6356TIP3 H137937 1.386 4.191 7.254 -0.7378 0.1844 0.1649 + 6356TIP3 H237938 1.487 4.300 7.284 -0.4418 0.1341 -0.6257 + 6357TIP3 OH237939 0.264 0.942 0.179 -0.2327 0.1770 -0.2816 + 6357TIP3 H137940 0.275 1.036 0.193 0.5174 0.2664 -1.4034 + 6357TIP3 H237941 0.248 0.907 0.267 -1.4567 1.4572 0.0522 + 6358TIP3 OH237942 2.104 4.385 8.600 -0.0991 -0.0881 -0.3969 + 6358TIP3 H137943 2.044 4.340 8.540 0.5024 -0.1350 -0.9747 + 6358TIP3 H237944 2.178 4.325 8.610 -0.0952 0.0150 0.2310 + 6359TIP3 OH237945 0.357 3.536 8.517 -0.0797 -0.4233 1.2405 + 6359TIP3 H137946 0.341 3.526 8.424 -1.3608 -1.1505 1.5252 + 6359TIP3 H237947 0.410 3.460 8.541 0.0676 -0.3496 1.1478 + 6360TIP3 OH237948 1.818 2.416 0.963 -0.2370 -0.4959 0.3178 + 6360TIP3 H137949 1.805 2.400 1.056 2.5283 0.6896 1.0003 + 6360TIP3 H237950 1.779 2.340 0.920 -1.6099 -1.0584 2.4147 + 6361TIP3 OH237951 4.852 2.077 0.515 0.0835 -0.2050 -0.5663 + 6361TIP3 H137952 4.840 1.982 0.516 2.1403 -0.5176 -1.1520 + 6361TIP3 H237953 4.861 2.099 0.422 -1.4900 0.7777 -0.5352 + 6362TIP3 OH237954 0.021 5.566 0.298 -0.1627 -0.2737 0.1737 + 6362TIP3 H137955 0.046 5.529 0.383 0.1153 0.1402 0.2787 + 6362TIP3 H237956 0.095 5.547 0.241 -1.1654 -2.3287 -0.5532 + 6363TIP3 OH237957 0.175 5.891 0.765 -0.1562 0.3582 -0.2982 + 6363TIP3 H137958 0.229 5.850 0.832 0.4636 -0.5859 -1.3305 + 6363TIP3 H237959 0.238 5.935 0.707 -0.7632 2.3138 0.4391 + 6364TIP3 OH237960 2.987 4.623 0.743 -0.1861 -0.3588 -0.7043 + 6364TIP3 H137961 2.981 4.718 0.752 -0.2576 -0.4513 0.2939 + 6364TIP3 H237962 2.896 4.592 0.751 0.0894 -0.7244 1.8825 + 6365TIP3 OH237963 5.648 1.276 0.860 0.4128 0.2882 0.1524 + 6365TIP3 H137964 5.609 1.299 0.776 -1.1149 0.9014 0.9799 + 6365TIP3 H237965 5.698 1.353 0.886 -2.8131 2.0239 1.8406 + 6366TIP3 OH237966 2.248 5.149 1.298 0.2244 0.5662 0.0620 + 6366TIP3 H137967 2.207 5.074 1.340 1.8991 -1.1193 -1.1394 + 6366TIP3 H237968 2.336 5.153 1.337 1.2163 -0.0098 -1.9477 + 6367TIP3 OH237969 3.562 3.443 8.356 0.2204 -0.2362 -0.4467 + 6367TIP3 H137970 3.601 3.514 8.407 -3.1128 1.3609 0.1620 + 6367TIP3 H237971 3.595 3.457 8.267 -1.0393 2.8502 -0.5807 + 6368TIP3 OH237972 2.952 6.368 7.734 -0.3729 0.0061 0.5085 + 6368TIP3 H137973 2.960 6.455 7.693 -1.3370 -0.7767 -1.4774 + 6368TIP3 H237974 3.040 6.331 7.726 -0.6801 -0.4004 -1.6348 + 6369TIP3 OH237975 3.643 2.788 8.905 -0.3829 -1.2313 0.4282 + 6369TIP3 H137976 3.638 2.881 8.883 -1.6184 -0.6661 2.7599 + 6369TIP3 H237977 3.553 2.758 8.902 -0.2443 -1.8292 1.6681 + 6370TIP3 OH237978 0.817 0.302 8.601 -0.4481 0.3346 -0.1104 + 6370TIP3 H137979 0.773 0.242 8.540 -0.2340 -0.0125 0.0707 + 6370TIP3 H237980 0.858 0.244 8.665 -0.6814 0.6975 0.3725 + 6371TIP3 OH237981 1.534 4.961 9.614 0.0056 0.4318 0.3873 + 6371TIP3 H137982 1.610 4.970 9.671 -0.1240 -1.0194 0.8287 + 6371TIP3 H237983 1.461 4.942 9.674 0.1578 -2.7582 -0.2823 + 6372TIP3 OH237984 3.646 1.925 2.910 -0.0666 -0.2552 -0.5638 + 6372TIP3 H137985 3.611 1.867 2.977 -1.1739 -0.1493 -1.0337 + 6372TIP3 H237986 3.569 1.964 2.869 0.6330 1.1174 -0.6399 + 6373TIP3 OH237987 1.275 4.229 0.494 -0.3741 -0.1089 -0.3206 + 6373TIP3 H137988 1.299 4.192 0.579 -0.2421 -0.6217 -0.5795 + 6373TIP3 H237989 1.279 4.324 0.507 1.9152 -0.1370 -0.3667 + 6374TIP3 OH237990 5.514 3.526 9.047 0.7354 -0.0526 0.3350 + 6374TIP3 H137991 5.573 3.594 9.079 -0.8609 1.5236 0.1173 + 6374TIP3 H237992 5.510 3.541 8.952 1.4719 -1.4032 0.0693 + 6375TIP3 OH237993 0.516 5.348 7.411 0.0213 -0.1806 0.4651 + 6375TIP3 H137994 0.607 5.353 7.384 0.3481 -2.6557 0.8286 + 6375TIP3 H237995 0.500 5.428 7.461 1.9262 0.3876 0.2064 + 6376TIP3 OH237996 3.423 2.645 0.904 -0.4454 0.6492 0.1218 + 6376TIP3 H137997 3.475 2.718 0.936 0.7365 0.3067 -0.9241 + 6376TIP3 H237998 3.341 2.650 0.953 0.8708 0.7154 2.4332 + 6377TIP3 OH237999 0.148 2.136 1.994 -0.9182 -0.2380 -0.1941 + 6377TIP3 H138000 0.064 2.111 1.955 -0.4388 -1.5785 -0.4262 + 6377TIP3 H238001 0.210 2.072 1.959 0.1473 0.5575 0.2043 + 6378TIP3 OH238002 4.733 0.815 9.588 -0.2170 0.2887 0.1198 + 6378TIP3 H138003 4.776 0.899 9.604 1.3992 -0.7561 1.7152 + 6378TIP3 H238004 4.800 0.750 9.609 -1.7913 -1.4165 0.1300 + 6379TIP3 OH238005 6.518 6.310 7.918 0.3490 0.0755 0.1609 + 6379TIP3 H138006 6.473 6.392 7.897 0.9700 0.3149 -0.2870 + 6379TIP3 H238007 6.611 6.329 7.901 0.3485 -1.1735 -1.4761 + 6380TIP3 OH238008 0.652 3.666 3.176 -0.5053 0.3231 0.1535 + 6380TIP3 H138009 0.649 3.617 3.258 1.0045 1.0516 0.6822 + 6380TIP3 H238010 0.577 3.725 3.181 -0.9462 -0.2574 0.5873 + 6381TIP3 OH238011 0.162 4.692 1.068 0.3224 0.4528 -0.1128 + 6381TIP3 H138012 0.244 4.663 1.028 -0.7107 -3.0387 -0.0699 + 6381TIP3 H238013 0.102 4.702 0.995 -0.1510 -0.7331 0.0808 + 6382TIP3 OH238014 4.608 3.260 7.430 -0.1995 -0.9089 -0.0368 + 6382TIP3 H138015 4.657 3.184 7.464 0.6103 -0.4240 -0.0900 + 6382TIP3 H238016 4.651 3.280 7.347 -0.7729 -0.7317 -0.2905 + 6383TIP3 OH238017 5.709 6.580 7.139 -0.0664 -0.3898 -0.4985 + 6383TIP3 H138018 5.766 6.503 7.134 -0.0966 -0.3938 -0.7778 + 6383TIP3 H238019 5.655 6.576 7.060 -0.1088 -0.1147 -0.4856 + 6384TIP3 OH238020 5.066 6.448 1.509 -0.4709 0.0850 1.1287 + 6384TIP3 H138021 5.102 6.529 1.474 -0.5577 -1.1701 -2.3022 + 6384TIP3 H238022 4.976 6.470 1.533 -1.1868 0.7072 -1.6789 + 6385TIP3 OH238023 4.589 0.822 8.435 -0.3111 -0.0875 -0.3028 + 6385TIP3 H138024 4.675 0.803 8.471 -0.9700 -1.7751 0.4986 + 6385TIP3 H238025 4.565 0.906 8.475 0.9438 0.4186 -0.5673 + 6386TIP3 OH238026 1.935 1.893 8.042 0.1141 0.4356 -0.0022 + 6386TIP3 H138027 1.960 1.913 8.132 0.5556 -0.2850 0.0464 + 6386TIP3 H238028 2.014 1.909 7.991 -0.3811 1.7183 -0.4152 + 6387TIP3 OH238029 6.612 3.358 1.460 -0.0558 0.1712 -0.3392 + 6387TIP3 H138030 6.552 3.307 1.405 0.0751 0.2373 -0.5428 + 6387TIP3 H238031 6.674 3.397 1.398 0.4809 -0.2762 -0.0847 + 6388TIP3 OH238032 0.453 4.426 9.005 0.0861 -0.6208 -0.0294 + 6388TIP3 H138033 0.517 4.491 8.977 -1.1810 1.2123 1.1385 + 6388TIP3 H238034 0.414 4.463 9.084 -1.8024 -2.0806 -0.2151 + 6389TIP3 OH238035 3.832 2.024 3.096 -0.0349 -0.2706 0.4363 + 6389TIP3 H138036 3.885 2.092 3.053 0.0427 -1.1573 -0.9220 + 6389TIP3 H238037 3.759 2.009 3.035 -0.8751 -0.3590 1.4310 + 6390TIP3 OH238038 6.703 2.642 0.212 -0.0017 -0.8280 0.3443 + 6390TIP3 H138039 6.778 2.598 0.172 -0.7132 -1.5252 -0.2687 + 6390TIP3 H238040 6.657 2.572 0.259 1.3316 0.1107 3.3190 + 6391TIP3 OH238041 3.424 0.591 9.745 -0.6611 0.1221 0.5681 + 6391TIP3 H138042 3.409 0.567 9.654 -1.5189 0.9743 0.4729 + 6391TIP3 H238043 3.348 0.554 9.792 -0.6047 0.3223 0.8192 + 6392TIP3 OH238044 4.772 4.260 8.156 -0.4129 -0.5785 -0.2252 + 6392TIP3 H138045 4.712 4.189 8.133 -0.3015 -0.7985 0.1522 + 6392TIP3 H238046 4.729 4.339 8.122 -0.9478 -0.7278 0.0909 + 6393TIP3 OH238047 5.331 1.518 1.556 0.6804 -0.0458 0.4930 + 6393TIP3 H138048 5.399 1.479 1.611 -0.6190 -0.2301 2.0461 + 6393TIP3 H238049 5.253 1.465 1.572 -0.1629 0.8985 -0.2872 + 6394TIP3 OH238050 0.980 5.660 2.867 0.5866 -0.3353 -0.1410 + 6394TIP3 H138051 1.025 5.575 2.869 -0.1954 -0.7635 -0.2925 + 6394TIP3 H238052 1.031 5.715 2.925 -0.7107 -1.8465 2.6280 + 6395TIP3 OH238053 5.777 0.500 9.749 0.2101 0.4226 -0.3832 + 6395TIP3 H138054 5.858 0.500 9.799 1.1500 -0.2633 -1.8418 + 6395TIP3 H238055 5.792 0.562 9.677 0.4935 -1.5913 -2.1801 + 6396TIP3 OH238056 0.019 4.903 0.245 0.3092 -0.0657 -0.1169 + 6396TIP3 H138057 0.015 4.824 0.299 1.0209 -0.7955 -1.0990 + 6396TIP3 H238058 -0.064 4.948 0.262 0.7649 0.0921 2.0824 + 6397TIP3 OH238059 5.577 0.158 9.192 -0.4906 0.2362 0.0199 + 6397TIP3 H138060 5.654 0.189 9.240 0.1924 0.7852 -1.3777 + 6397TIP3 H238061 5.581 0.062 9.200 1.1026 0.1609 -1.0777 + 6398TIP3 OH238062 6.372 1.123 1.388 0.4564 -0.5916 -0.0541 + 6398TIP3 H138063 6.370 1.030 1.406 -2.4412 -0.4171 1.0492 + 6398TIP3 H238064 6.319 1.134 1.309 -1.4687 0.2662 1.2603 + 6399TIP3 OH238065 6.340 5.155 9.917 0.1780 0.1986 -0.1297 + 6399TIP3 H138066 6.286 5.180 9.992 -0.6524 -0.5503 -0.4640 + 6399TIP3 H238067 6.295 5.080 9.878 -0.3022 1.5396 -2.3523 + 6400TIP3 OH238068 1.269 6.005 1.948 -0.2907 -0.1080 0.0397 + 6400TIP3 H138069 1.269 6.006 2.043 -0.3714 -1.5033 0.0852 + 6400TIP3 H238070 1.231 6.089 1.922 1.0872 0.9175 1.1991 + 6401TIP3 OH238071 3.178 2.145 1.481 -0.2607 -0.0960 -0.6521 + 6401TIP3 H138072 3.220 2.223 1.444 -0.5482 0.5257 0.2662 + 6401TIP3 H238073 3.233 2.123 1.557 -0.6604 -0.2709 -0.4121 + 6402TIP3 OH238074 3.397 4.700 7.614 -0.3189 -0.1987 -0.2338 + 6402TIP3 H138075 3.471 4.699 7.674 -1.5460 0.3365 1.3589 + 6402TIP3 H238076 3.385 4.792 7.591 0.7492 -0.4917 -2.1457 + 6403TIP3 OH238077 3.008 5.142 7.445 -0.4535 0.3580 -0.2115 + 6403TIP3 H138078 2.954 5.221 7.448 -0.8249 0.1157 -0.3732 + 6403TIP3 H238079 2.991 5.099 7.529 0.5262 0.9465 0.3082 + 6404TIP3 OH238080 2.775 2.236 9.329 -0.1935 -0.0794 0.5190 + 6404TIP3 H138081 2.776 2.250 9.234 0.8552 -0.7452 0.4152 + 6404TIP3 H238082 2.868 2.234 9.353 -0.4502 -0.1953 1.5233 + 6405TIP3 OH238083 4.300 2.871 7.897 0.0867 -0.3112 -0.0264 + 6405TIP3 H138084 4.273 2.785 7.929 1.5837 -0.4452 0.9576 + 6405TIP3 H238085 4.275 2.871 7.805 -1.6612 -1.0544 0.4158 + 6406TIP3 OH238086 3.352 2.506 2.546 0.0645 0.2250 -0.0048 + 6406TIP3 H138087 3.406 2.581 2.570 -0.8742 0.5035 1.3804 + 6406TIP3 H238088 3.334 2.517 2.453 -0.8648 2.2727 0.3675 + 6407TIP3 OH238089 1.839 3.769 9.538 0.1577 -0.4462 0.0204 + 6407TIP3 H138090 1.813 3.783 9.447 1.0893 0.5799 -0.1148 + 6407TIP3 H238091 1.791 3.835 9.587 -0.7388 -1.3267 0.3722 + 6408TIP3 OH238092 2.033 4.852 8.558 -0.3037 0.6880 -0.1204 + 6408TIP3 H138093 1.984 4.934 8.554 -1.7425 -0.0987 0.8605 + 6408TIP3 H238094 1.983 4.791 8.503 -1.2644 -0.5227 1.9981 + 6409TIP3 OH238095 6.364 5.083 2.936 -0.0889 -0.0218 -0.0573 + 6409TIP3 H138096 6.327 5.162 2.975 -2.3209 -0.9255 -0.1826 + 6409TIP3 H238097 6.428 5.053 3.000 -0.5166 0.9147 0.8467 + 6410TIP3 OH238098 6.256 2.152 7.694 -0.2553 0.0571 0.4945 + 6410TIP3 H138099 6.161 2.161 7.687 -0.0464 2.9083 -0.0836 + 6410TIP3 H238100 6.281 2.100 7.617 -1.2226 0.7361 -0.3154 + 6411TIP3 OH238101 4.801 2.345 2.202 0.0405 -0.1801 -0.1928 + 6411TIP3 H138102 4.874 2.314 2.256 -1.5179 0.0826 2.2257 + 6411TIP3 H238103 4.746 2.268 2.190 -1.0088 0.3438 1.0237 + 6412TIP3 OH238104 6.636 4.181 8.962 -0.2256 0.5582 -0.8668 + 6412TIP3 H138105 6.561 4.125 8.941 -0.6376 1.5325 -2.1361 + 6412TIP3 H238106 6.621 4.207 9.053 0.5968 -2.2481 0.1844 + 6413TIP3 OH238107 0.226 5.154 1.148 0.5513 -0.3668 -0.9012 + 6413TIP3 H138108 0.281 5.092 1.196 -0.0624 0.0453 0.3735 + 6413TIP3 H238109 0.143 5.154 1.196 0.6664 1.7149 -0.6141 + 6414TIP3 OH238110 4.175 2.637 9.404 -0.1289 -0.4561 0.4942 + 6414TIP3 H138111 4.112 2.593 9.347 0.3435 -1.1151 0.4595 + 6414TIP3 H238112 4.157 2.601 9.491 -2.8203 2.6870 1.4191 + 6415TIP3 OH238113 5.779 6.281 2.208 0.1382 0.7160 -0.5105 + 6415TIP3 H138114 5.864 6.286 2.253 0.2489 0.6033 -0.7084 + 6415TIP3 H238115 5.761 6.187 2.201 -0.3043 0.7493 0.0982 + 6416TIP3 OH238116 4.428 5.692 9.391 0.2426 -0.9778 -0.1132 + 6416TIP3 H138117 4.392 5.635 9.323 0.0855 2.1492 -2.9299 + 6416TIP3 H238118 4.523 5.675 9.389 0.0668 -1.9975 -0.0126 + 6417TIP3 OH238119 0.462 4.415 7.094 0.0067 0.2318 0.1759 + 6417TIP3 H138120 0.379 4.369 7.079 0.8656 -1.2318 -0.2369 + 6417TIP3 H238121 0.459 4.489 7.034 -0.7560 -0.1229 -0.2450 + 6418TIP3 OH238122 1.012 3.326 9.058 -0.1041 -0.9073 0.0135 + 6418TIP3 H138123 0.934 3.338 9.113 0.4979 -1.2245 0.9556 + 6418TIP3 H238124 1.076 3.286 9.116 1.4375 1.1402 -0.1756 + 6419TIP3 OH238125 4.578 2.666 1.131 -0.2444 0.1615 0.2768 + 6419TIP3 H138126 4.584 2.589 1.189 -1.3467 1.3721 2.0963 + 6419TIP3 H238127 4.631 2.733 1.174 -0.4794 0.8753 -0.5212 + 6420TIP3 OH238128 2.260 3.182 2.148 -0.1931 0.5558 -0.3581 + 6420TIP3 H138129 2.339 3.201 2.199 -0.3898 -0.1935 0.2305 + 6420TIP3 H238130 2.217 3.111 2.194 -1.0503 0.7271 -0.8626 + 6421TIP3 OH238131 4.756 4.738 0.456 0.3012 -0.5860 0.3040 + 6421TIP3 H138132 4.718 4.696 0.533 -0.8057 -0.0499 0.0626 + 6421TIP3 H238133 4.681 4.766 0.404 1.0368 -0.6508 -0.8162 + 6422TIP3 OH238134 0.345 1.883 2.510 0.2014 0.1434 -0.1723 + 6422TIP3 H138135 0.399 1.881 2.589 0.2756 -0.7067 -0.2296 + 6422TIP3 H238136 0.368 1.802 2.464 -2.2629 -1.0597 0.5603 + 6423TIP3 OH238137 4.889 0.037 0.178 0.2487 -0.4963 0.0832 + 6423TIP3 H138138 4.872 0.104 0.112 0.2924 0.3334 0.8923 + 6423TIP3 H238139 4.943 -0.028 0.133 -0.0450 -0.1360 -0.8018 + 6424TIP3 OH238140 2.431 1.431 1.206 0.5967 -0.3525 -0.1732 + 6424TIP3 H138141 2.492 1.502 1.190 -0.9204 0.8225 -0.9574 + 6424TIP3 H238142 2.487 1.357 1.231 2.1246 1.6571 2.9948 + 6425TIP3 OH238143 1.484 5.953 3.192 0.0050 0.6802 -0.2664 + 6425TIP3 H138144 1.508 5.861 3.203 0.5450 1.0441 1.8756 + 6425TIP3 H238145 1.421 5.971 3.262 0.1636 2.0502 -0.4373 + 6426TIP3 OH238146 4.464 2.595 7.440 -0.1700 -0.1664 -0.1342 + 6426TIP3 H138147 4.490 2.547 7.362 -1.7953 -1.3344 -0.0112 + 6426TIP3 H238148 4.381 2.637 7.416 -0.0526 0.5051 0.5760 + 6427TIP3 OH238149 2.498 3.733 8.346 -0.5711 0.0603 -0.0829 + 6427TIP3 H138150 2.423 3.756 8.401 0.1433 -1.2680 1.5779 + 6427TIP3 H238151 2.567 3.709 8.409 0.6244 -0.5813 -1.5618 + 6428TIP3 OH238152 5.212 1.400 8.708 0.2016 0.3985 0.3054 + 6428TIP3 H138153 5.151 1.442 8.769 -0.2837 -1.2711 1.0066 + 6428TIP3 H238154 5.165 1.397 8.625 0.1123 0.9179 0.3339 + 6429TIP3 OH238155 4.850 5.639 2.978 -0.0982 -0.8187 -0.4405 + 6429TIP3 H138156 4.920 5.583 3.011 -0.1229 -0.7341 -0.2418 + 6429TIP3 H238157 4.769 5.597 3.008 -0.0903 0.0355 0.8973 + 6430TIP3 OH238158 6.499 5.087 8.372 -0.2657 0.3658 0.2942 + 6430TIP3 H138159 6.447 5.104 8.293 -0.5519 1.6189 0.7318 + 6430TIP3 H238160 6.447 5.024 8.422 -0.5156 0.2585 -0.0969 + 6431TIP3 OH238161 5.462 4.084 0.476 -0.6826 0.6271 -0.1086 + 6431TIP3 H138162 5.547 4.101 0.435 0.0207 -1.6273 0.2618 + 6431TIP3 H238163 5.469 4.126 0.562 -0.4825 1.6081 -0.5883 + 6432TIP3 OH238164 5.656 0.002 1.291 -0.0464 -0.3463 0.4546 + 6432TIP3 H138165 5.748 0.027 1.292 -0.1145 0.1288 -1.5138 + 6432TIP3 H238166 5.657 -0.093 1.278 0.1657 -0.4363 1.1149 + 6433TIP3 OH238167 0.851 1.723 1.124 -0.0105 -0.1601 0.2101 + 6433TIP3 H138168 0.886 1.755 1.208 1.3814 -0.2485 -0.3032 + 6433TIP3 H238169 0.899 1.773 1.058 0.8105 -1.9268 -0.5752 + 6434TIP3 OH238170 2.747 1.622 9.494 -0.1737 -0.1432 0.2343 + 6434TIP3 H138171 2.803 1.690 9.456 1.4692 -0.1014 2.5417 + 6434TIP3 H238172 2.803 1.579 9.559 -2.5652 -0.6776 2.0482 + 6435TIP3 OH238173 4.623 2.849 2.174 -0.4087 0.2030 0.4217 + 6435TIP3 H138174 4.541 2.823 2.132 -0.0881 -1.0103 0.5193 + 6435TIP3 H238175 4.663 2.767 2.201 0.4806 0.8326 1.0643 + 6436TIP3 OH238176 4.631 4.417 6.246 -0.1319 -0.6181 -0.3330 + 6436TIP3 H138177 4.664 4.365 6.320 0.2219 0.8533 0.5885 + 6436TIP3 H238178 4.535 4.414 6.256 -0.2004 -2.1292 -1.0671 + 6437TIP3 OH238179 6.045 5.314 8.213 -0.5505 0.4541 0.2733 + 6437TIP3 H138180 6.072 5.223 8.216 0.3134 0.7188 1.1400 + 6437TIP3 H238181 6.123 5.364 8.236 -0.9797 1.4248 -0.2760 + 6438TIP3 OH238182 0.321 2.110 9.453 0.1475 -0.3088 -0.3863 + 6438TIP3 H138183 0.364 2.162 9.521 1.9776 2.2333 -3.1933 + 6438TIP3 H238184 0.392 2.086 9.393 -1.7417 0.6601 -3.2200 + 6439TIP3 OH238185 5.423 1.611 1.155 0.3022 0.5269 0.5251 + 6439TIP3 H138186 5.402 1.532 1.104 -2.3299 0.3626 1.6960 + 6439TIP3 H238187 5.467 1.578 1.233 0.9773 0.4128 0.0970 + 6440TIP3 OH238188 2.886 2.930 8.847 0.2651 -0.2927 -0.6791 + 6440TIP3 H138189 2.800 2.892 8.831 -0.2393 1.1257 -1.5088 + 6440TIP3 H238190 2.873 3.025 8.841 1.6128 0.0250 0.5770 + 6441TIP3 OH238191 3.330 5.587 6.852 -0.3338 -0.1373 0.7274 + 6441TIP3 H138192 3.413 5.592 6.900 -0.0593 0.7417 0.1742 + 6441TIP3 H238193 3.354 5.594 6.760 -0.8010 -2.3944 0.3644 + 6442TIP3 OH238194 0.034 2.585 9.023 -0.0997 -0.0095 0.2154 + 6442TIP3 H138195 0.070 2.643 8.956 -0.5081 2.4287 1.9553 + 6442TIP3 H238196 0.015 2.503 8.977 2.0314 0.6541 -2.0297 + 6443TIP3 OH238197 5.041 4.683 3.105 -0.4153 -0.2695 -0.2574 + 6443TIP3 H138198 5.132 4.709 3.120 -0.0628 0.3109 -2.8481 + 6443TIP3 H238199 5.047 4.590 3.081 -0.6058 -0.4457 0.3782 + 6444TIP3 OH238200 5.937 0.723 7.256 0.0021 0.8087 -0.5294 + 6444TIP3 H138201 5.919 0.810 7.290 2.0145 0.9745 0.2753 + 6444TIP3 H238202 5.908 0.726 7.165 2.7254 3.3917 -1.4759 + 6445TIP3 OH238203 1.359 0.036 8.450 -0.5142 0.1910 0.2054 + 6445TIP3 H138204 1.337 -0.051 8.484 1.3820 -0.1826 0.5702 + 6445TIP3 H238205 1.410 0.077 8.520 -0.9088 1.4027 -0.1877 + 6446TIP3 OH238206 3.572 0.483 9.954 -0.6716 -0.4767 1.0785 + 6446TIP3 H138207 3.520 0.522 9.883 0.8763 -0.9880 -0.4136 + 6446TIP3 H238208 3.598 0.556 10.009 0.6272 0.4061 -0.6227 + 6447TIP3 OH238209 3.807 0.169 6.770 0.1184 -0.6264 0.2493 + 6447TIP3 H138210 3.866 0.212 6.708 -0.4112 1.4924 1.1435 + 6447TIP3 H238211 3.803 0.078 6.740 0.8746 0.0390 -2.0439 + 6448TIP3 OH238212 1.709 5.097 2.216 -0.2765 -0.0284 -0.1948 + 6448TIP3 H138213 1.746 5.183 2.235 0.2022 -0.2731 0.0016 + 6448TIP3 H238214 1.782 5.046 2.182 -0.5087 -0.4157 -0.1238 + 6449TIP3 OH238215 5.673 6.374 2.753 0.0327 0.2597 -0.0937 + 6449TIP3 H138216 5.594 6.350 2.802 -1.0879 -0.9971 -2.3519 + 6449TIP3 H238217 5.709 6.290 2.724 2.0724 0.8302 0.6216 + 6450TIP3 OH238218 1.861 5.861 9.754 0.2040 0.0535 0.1475 + 6450TIP3 H138219 1.911 5.943 9.747 0.5137 -0.1217 0.2595 + 6450TIP3 H238220 1.810 5.871 9.834 -0.4828 0.5240 -0.3449 + 6451TIP3 OH238221 4.918 1.317 0.733 0.1414 0.4609 0.2835 + 6451TIP3 H138222 4.992 1.284 0.785 -0.5986 0.7216 1.5297 + 6451TIP3 H238223 4.855 1.245 0.732 -0.4763 0.9735 1.0218 + 6452TIP3 OH238224 1.822 5.563 1.734 0.4368 0.5310 0.2559 + 6452TIP3 H138225 1.744 5.569 1.789 -1.8326 -2.0716 -2.3498 + 6452TIP3 H238226 1.817 5.642 1.679 -0.2978 0.4718 0.2187 + 6453TIP3 OH238227 5.322 3.235 9.463 0.0472 -0.2650 -0.0712 + 6453TIP3 H138228 5.249 3.177 9.442 -0.1395 -0.3233 0.6908 + 6453TIP3 H238229 5.292 3.322 9.435 -0.5104 -0.2128 0.6276 + 6454TIP3 OH238230 5.588 6.000 0.142 -0.0409 -0.2901 0.1805 + 6454TIP3 H138231 5.682 5.998 0.159 0.0228 -1.8373 -0.1612 + 6454TIP3 H238232 5.564 5.908 0.128 -1.5265 0.1144 -0.1735 + 6455TIP3 OH238233 5.429 6.309 9.330 -0.5031 0.3851 0.4971 + 6455TIP3 H138234 5.347 6.262 9.314 0.3787 -1.4862 1.1804 + 6455TIP3 H238235 5.421 6.342 9.419 -0.3422 -0.1886 0.7264 + 6456TIP3 OH238236 4.364 5.954 0.868 -0.1195 -0.1403 -0.1330 + 6456TIP3 H138237 4.432 6.017 0.892 0.3892 -0.4271 -0.7864 + 6456TIP3 H238238 4.391 5.873 0.910 0.8809 -0.6964 -1.7557 + 6457TIP3 OH238239 5.686 1.973 8.346 -0.7206 0.0617 0.2583 + 6457TIP3 H138240 5.713 1.896 8.295 -1.8965 -1.9846 2.5410 + 6457TIP3 H238241 5.594 1.959 8.365 -1.5628 3.1398 -0.9594 + 6458TIP3 OH238242 0.652 5.031 2.025 -0.1898 0.4240 -0.3067 + 6458TIP3 H138243 0.572 5.081 2.043 -1.0074 -1.0048 0.1694 + 6458TIP3 H238244 0.722 5.095 2.037 -1.2375 1.6970 -0.6552 + 6459TIP3 OH238245 0.553 6.638 1.997 0.2611 0.0261 -0.5013 + 6459TIP3 H138246 0.503 6.612 1.920 0.5709 -0.0068 -0.6894 + 6459TIP3 H238247 0.515 6.587 2.069 1.0538 -1.1799 -0.9061 + 6460TIP3 OH238248 3.210 3.129 9.147 -0.0294 0.0216 -0.6840 + 6460TIP3 H138249 3.114 3.135 9.149 0.0040 0.6842 -0.9584 + 6460TIP3 H238250 3.228 3.066 9.077 -0.2813 -0.5381 -0.2487 + 6461TIP3 OH238251 0.285 2.251 0.130 0.0721 0.0241 0.5111 + 6461TIP3 H138252 0.267 2.224 0.221 -0.5366 -2.7584 -0.3377 + 6461TIP3 H238253 0.241 2.185 0.076 0.5200 1.5358 -1.8412 + 6462TIP3 OH238254 4.553 5.657 0.625 0.0547 -0.2957 0.0607 + 6462TIP3 H138255 4.554 5.741 0.580 0.5582 -1.2482 -1.8070 + 6462TIP3 H238256 4.634 5.656 0.676 1.0246 -0.3794 -1.4203 + 6463TIP3 OH238257 1.730 4.156 8.986 0.2970 -0.1516 -0.2110 + 6463TIP3 H138258 1.704 4.170 8.895 0.1473 -1.2361 -0.3459 + 6463TIP3 H238259 1.742 4.244 9.022 -3.0216 0.4418 -0.2819 + 6464TIP3 OH238260 5.613 1.154 0.235 0.7137 0.6896 -0.5328 + 6464TIP3 H138261 5.518 1.156 0.227 0.4832 -3.2623 -1.0290 + 6464TIP3 H238262 5.643 1.120 0.150 2.4638 0.6861 0.0508 + 6465TIP3 OH238263 4.038 4.702 1.338 -0.0680 0.2928 0.3559 + 6465TIP3 H138264 4.124 4.743 1.347 0.2307 -0.5813 1.7880 + 6465TIP3 H238265 4.013 4.680 1.427 -0.8296 -1.3749 -0.2272 + 6466TIP3 OH238266 1.583 0.310 7.539 0.1215 -0.3420 -0.0501 + 6466TIP3 H138267 1.608 0.399 7.515 0.0955 -0.0585 0.9070 + 6466TIP3 H238268 1.663 0.271 7.574 0.0217 -0.5303 -0.0298 + 6467TIP3 OH238269 4.475 6.622 8.553 -0.4409 0.7923 0.1055 + 6467TIP3 H138270 4.453 6.544 8.502 2.0899 1.0526 -1.5988 + 6467TIP3 H238271 4.431 6.694 8.509 -0.3948 0.6812 -0.1220 + 6468TIP3 OH238272 2.264 4.407 9.258 0.0977 0.0045 0.2199 + 6468TIP3 H138273 2.242 4.358 9.337 -1.1283 0.1785 0.0090 + 6468TIP3 H238274 2.266 4.498 9.286 -0.0281 0.0377 0.1247 + 6469TIP3 OH238275 4.627 4.466 9.039 -0.3934 0.2793 0.1678 + 6469TIP3 H138276 4.608 4.554 9.071 -1.9269 0.3813 -0.9394 + 6469TIP3 H238277 4.685 4.479 8.964 -0.7266 0.3616 -0.0775 + 6470TIP3 OH238278 0.421 4.643 7.452 0.0350 -0.1883 0.2142 + 6470TIP3 H138279 0.438 4.724 7.405 0.7997 0.2404 1.2076 + 6470TIP3 H238280 0.336 4.657 7.495 0.7598 0.6209 1.4497 + 6471TIP3 OH238281 5.128 4.958 9.098 -0.2206 0.2784 -0.1544 + 6471TIP3 H138282 5.182 4.895 9.051 0.9374 0.3698 1.0113 + 6471TIP3 H238283 5.103 4.913 9.179 -1.0090 0.6205 -0.1973 + 6472TIP3 OH238284 6.358 3.714 2.024 -0.0025 0.2241 -0.0510 + 6472TIP3 H138285 6.363 3.732 2.117 -1.2291 0.0315 0.0730 + 6472TIP3 H238286 6.305 3.785 1.988 0.3822 0.2479 -0.5897 + 6473TIP3 OH238287 3.013 1.851 0.568 0.1901 -0.0471 -0.4176 + 6473TIP3 H138288 2.931 1.818 0.605 0.2132 0.2713 -0.0810 + 6473TIP3 H238289 3.063 1.772 0.547 0.7075 -0.2333 1.4127 + 6474TIP3 OH238290 4.000 3.630 1.070 0.2591 -0.2356 -0.0050 + 6474TIP3 H138291 4.008 3.610 1.163 -0.9810 -0.4660 0.0618 + 6474TIP3 H238292 4.007 3.545 1.027 0.6355 -0.1501 -0.1217 + 6475TIP3 OH238293 5.421 0.447 0.721 0.2114 -0.2070 0.3045 + 6475TIP3 H138294 5.388 0.522 0.671 1.1138 -0.5371 -0.8360 + 6475TIP3 H238295 5.448 0.484 0.805 0.4846 0.7215 -0.1711 + 6476TIP3 OH238296 2.570 3.028 9.545 0.6976 0.1892 0.1688 + 6476TIP3 H138297 2.537 3.072 9.624 -0.2563 -0.4575 0.1579 + 6476TIP3 H238298 2.664 3.021 9.559 0.7199 1.2608 0.6451 + 6477TIP3 OH238299 1.011 2.669 7.049 0.5691 0.3861 -0.3577 + 6477TIP3 H138300 1.074 2.677 6.978 -0.0338 1.4179 -0.7996 + 6477TIP3 H238301 0.969 2.584 7.035 1.6455 -0.1801 -0.2214 + 6478TIP3 OH238302 0.753 6.070 7.067 -0.0174 0.5941 -0.6617 + 6478TIP3 H138303 0.760 6.117 6.984 -0.5566 1.5905 -0.1572 + 6478TIP3 H238304 0.817 5.999 7.059 0.4699 1.1142 -1.6308 + 6479TIP3 OH238305 2.372 6.661 2.528 -0.3093 -0.2524 -0.0195 + 6479TIP3 H138306 2.301 6.708 2.570 0.2618 0.4993 0.1268 + 6479TIP3 H238307 2.450 6.684 2.579 -0.0905 -1.8099 0.4135 + 6480TIP3 OH238308 3.957 4.240 8.832 0.1490 0.2452 -0.0064 + 6480TIP3 H138309 3.958 4.145 8.846 -1.7101 0.1693 -0.1121 + 6480TIP3 H238310 3.877 4.270 8.875 0.0893 1.5929 -0.9702 + 6481TIP3 OH238311 1.510 4.758 8.007 -0.1765 0.2201 0.4029 + 6481TIP3 H138312 1.533 4.667 8.026 0.5390 0.1242 -0.8123 + 6481TIP3 H238313 1.474 4.755 7.918 2.5725 1.4951 -0.8606 + 6482TIP3 OH238314 2.445 6.520 2.970 0.1831 -0.6359 -0.1020 + 6482TIP3 H138315 2.377 6.579 3.001 -0.1231 -0.2575 -1.4434 + 6482TIP3 H238316 2.434 6.441 3.024 -1.2187 -0.5338 -0.1997 + 6483TIP3 OH238317 0.420 4.977 9.145 0.3280 0.0696 0.1235 + 6483TIP3 H138318 0.382 5.040 9.083 -0.7965 -0.7052 0.0005 + 6483TIP3 H238319 0.407 5.017 9.231 -0.3551 0.0371 0.0426 + 6484TIP3 OH238320 3.745 3.764 0.097 -0.1351 0.0221 -0.2709 + 6484TIP3 H138321 3.829 3.725 0.121 -0.3845 0.0123 0.6424 + 6484TIP3 H238322 3.739 3.843 0.151 -1.9942 -1.5162 1.9548 + 6485TIP3 OH238323 3.690 2.097 1.604 0.3150 -0.3672 0.0393 + 6485TIP3 H138324 3.683 2.179 1.557 -2.0927 -0.5086 0.0565 + 6485TIP3 H238325 3.743 2.041 1.547 -0.6628 0.1809 -1.4571 + 6486TIP3 OH238326 0.645 5.357 2.380 0.2510 -0.9396 0.2843 + 6486TIP3 H138327 0.715 5.356 2.315 0.9016 -1.5216 0.9660 + 6486TIP3 H238328 0.633 5.449 2.402 1.0053 -0.8520 0.3567 + 6487TIP3 OH238329 0.056 3.838 8.168 -0.2465 -0.0033 -0.0978 + 6487TIP3 H138330 0.010 3.808 8.246 1.0255 -2.3815 -0.1818 + 6487TIP3 H238331 0.143 3.860 8.198 -0.9028 3.1982 -0.1775 + 6488TIP3 OH238332 6.039 3.302 8.453 0.4353 -0.2515 0.0411 + 6488TIP3 H138333 5.945 3.303 8.466 0.3897 0.5383 -0.3039 + 6488TIP3 H238334 6.068 3.219 8.491 -0.2172 0.1017 1.3349 + 6489TIP3 OH238335 1.600 0.688 1.746 0.2081 0.3167 0.3305 + 6489TIP3 H138336 1.660 0.671 1.673 -0.4332 -1.3675 0.1628 + 6489TIP3 H238337 1.545 0.760 1.715 0.1527 -0.1651 -0.7517 + 6490TIP3 OH238338 0.092 4.593 9.235 0.1234 -0.1358 -0.4842 + 6490TIP3 H138339 0.082 4.671 9.181 0.3899 -0.6325 -1.2654 + 6490TIP3 H238340 0.120 4.627 9.320 -1.3973 0.7332 -0.2966 + 6491TIP3 OH238341 0.442 1.017 9.138 0.0941 -0.2876 0.3128 + 6491TIP3 H138342 0.453 0.937 9.086 -1.3538 -0.5220 0.3204 + 6491TIP3 H238343 0.493 1.001 9.218 0.5522 -0.8237 -0.0786 + 6492TIP3 OH238344 0.313 4.171 0.077 0.1770 0.0856 0.3466 + 6492TIP3 H138345 0.299 4.077 0.089 0.2887 0.0970 0.5674 + 6492TIP3 H238346 0.308 4.207 0.165 -1.5679 0.5201 0.1159 + 6493TIP3 OH238347 4.772 4.383 9.631 0.6471 0.0203 0.2664 + 6493TIP3 H138348 4.809 4.444 9.696 -1.3771 1.3981 0.2189 + 6493TIP3 H238349 4.784 4.427 9.547 0.7447 -0.4713 0.0205 + 6494TIP3 OH238350 3.780 4.071 9.125 0.4987 0.3212 -0.4570 + 6494TIP3 H138351 3.866 4.049 9.162 -0.1374 0.3381 1.1141 + 6494TIP3 H238352 3.744 3.987 9.096 0.8754 0.2593 -0.7537 + 6495TIP3 OH238353 6.597 6.633 7.904 0.7976 0.8072 0.6673 + 6495TIP3 H138354 6.530 6.654 7.969 0.9398 -0.4845 1.2669 + 6495TIP3 H238355 6.680 6.638 7.952 0.9528 0.4227 0.4499 + 6496TIP3 OH238356 5.778 3.864 0.780 0.5151 0.3192 0.1119 + 6496TIP3 H138357 5.683 3.858 0.764 0.6024 -0.5092 -0.1247 + 6496TIP3 H238358 5.791 3.821 0.865 0.4162 2.3124 1.2092 + 6497TIP3 OH238359 5.809 1.042 0.892 0.1111 0.3018 0.3118 + 6497TIP3 H138360 5.754 0.991 0.833 -1.8746 1.4214 1.0799 + 6497TIP3 H238361 5.757 1.120 0.911 1.4234 0.7925 2.1442 + 6498TIP3 OH238362 2.104 4.436 1.120 -0.4315 0.1091 0.2983 + 6498TIP3 H138363 2.145 4.362 1.164 1.8148 1.0313 -0.1356 + 6498TIP3 H238364 2.067 4.399 1.040 -0.1793 -0.6978 0.5488 + 6499TIP3 OH238365 2.260 6.057 0.256 -0.2268 0.4029 0.0044 + 6499TIP3 H138366 2.204 6.087 0.185 -1.9596 1.4778 1.7312 + 6499TIP3 H238367 2.349 6.080 0.227 -0.7006 -0.5645 -2.4151 + 6500TIP3 OH238368 6.034 2.673 2.808 0.0413 -0.1123 -0.3364 + 6500TIP3 H138369 5.943 2.679 2.780 -0.0086 0.7050 -0.0277 + 6500TIP3 H238370 6.037 2.718 2.892 1.1012 1.6768 -1.2715 + 6501TIP3 OH238371 3.337 1.121 3.015 0.8802 -0.4885 -0.1489 + 6501TIP3 H138372 3.361 1.050 3.074 0.7800 2.2221 3.4969 + 6501TIP3 H238373 3.246 1.103 2.991 0.2090 -0.7036 2.3038 + 6502TIP3 OH238374 1.326 0.643 8.239 0.1548 0.5123 0.1142 + 6502TIP3 H138375 1.396 0.708 8.256 1.2526 -0.7773 0.7194 + 6502TIP3 H238376 1.370 0.572 8.193 -0.9450 -0.0022 -0.1697 + 6503TIP3 OH238377 3.658 5.816 1.459 0.5968 0.1442 -0.2774 + 6503TIP3 H138378 3.636 5.725 1.437 0.2866 0.2462 -0.3861 + 6503TIP3 H238379 3.672 5.815 1.554 -1.0787 0.3187 -0.0056 + 6504TIP3 OH238380 1.303 0.194 1.516 0.6995 0.5159 -0.0365 + 6504TIP3 H138381 1.345 0.133 1.456 1.3773 0.9502 -0.0208 + 6504TIP3 H238382 1.367 0.208 1.585 -0.0706 0.0336 0.7862 + 6505TIP3 OH238383 3.261 2.715 9.229 -0.0394 -0.0435 0.1365 + 6505TIP3 H138384 3.197 2.699 9.297 -0.3693 -0.3379 -0.2392 + 6505TIP3 H238385 3.210 2.746 9.154 0.1500 -0.9836 -0.4084 + 6506TIP3 OH238386 3.284 4.389 1.303 -0.2522 -0.7058 -0.4278 + 6506TIP3 H138387 3.274 4.401 1.397 2.4981 -1.4684 0.0438 + 6506TIP3 H238388 3.338 4.463 1.275 -1.5194 -0.1574 -1.5707 + 6507TIP3 OH238389 1.580 6.097 8.995 0.3207 0.8168 0.8979 + 6507TIP3 H138390 1.638 6.174 8.995 0.8836 0.4053 0.5162 + 6507TIP3 H238391 1.611 6.045 9.069 1.0572 0.1590 0.1526 + 6508TIP3 OH238392 0.389 4.334 3.261 0.2104 0.0868 -0.0659 + 6508TIP3 H138393 0.297 4.323 3.287 -0.1921 -0.0669 -1.4857 + 6508TIP3 H238394 0.436 4.266 3.309 -0.5107 -0.2489 0.1798 + 6509TIP3 OH238395 2.341 3.704 0.020 -0.2933 0.1458 0.3181 + 6509TIP3 H138396 2.264 3.694 -0.037 1.4593 1.4247 -2.4569 + 6509TIP3 H238397 2.322 3.783 0.071 -0.9717 0.2780 -0.1178 + 6510TIP3 OH238398 1.717 0.950 1.476 -0.4735 -0.1105 0.5774 + 6510TIP3 H138399 1.679 0.931 1.390 -0.3010 -1.9873 0.8787 + 6510TIP3 H238400 1.702 1.044 1.488 -3.1875 -0.3387 -0.2148 + 6511TIP3 OH238401 1.161 2.939 9.631 -0.4113 -0.0231 -0.6620 + 6511TIP3 H138402 1.133 2.848 9.625 1.1808 -0.6148 0.3475 + 6511TIP3 H238403 1.242 2.943 9.580 -0.1708 0.6937 -0.2425 + 6512TIP3 OH238404 0.309 0.886 9.495 -0.3551 -0.4170 -0.4149 + 6512TIP3 H138405 0.390 0.836 9.495 0.0947 0.2955 -0.1679 + 6512TIP3 H238406 0.331 0.968 9.450 -0.6207 0.2621 0.6414 + 6513TIP3 OH238407 6.504 5.081 0.270 -0.0614 -0.7652 0.4216 + 6513TIP3 H138408 6.440 5.149 0.249 -1.7083 -2.4595 -0.2006 + 6513TIP3 H238409 6.580 5.130 0.302 -1.1446 1.3699 -0.0956 + 6514TIP3 OH238410 5.015 2.236 9.124 -0.5500 -0.1946 0.4244 + 6514TIP3 H138411 4.971 2.201 9.047 -1.7353 -0.1919 1.0791 + 6514TIP3 H238412 4.985 2.327 9.128 -0.1431 -0.0694 0.6428 + 6515TIP3 OH238413 1.108 6.247 0.697 0.2560 -0.0878 -0.5037 + 6515TIP3 H138414 1.202 6.229 0.698 0.6699 1.7485 1.9638 + 6515TIP3 H238415 1.088 6.258 0.604 2.6145 0.0878 -1.0775 + 6516TIP3 OH238416 2.809 6.390 8.889 0.3127 -0.0691 0.0021 + 6516TIP3 H138417 2.807 6.434 8.973 -0.4910 -2.3533 1.2770 + 6516TIP3 H238418 2.895 6.347 8.886 0.1571 -0.3806 -0.1140 + 6517TIP3 OH238419 5.283 0.932 0.643 -0.0214 0.1763 0.6176 + 6517TIP3 H138420 5.266 0.869 0.714 -1.2746 -0.2947 -0.0645 + 6517TIP3 H238421 5.207 0.923 0.585 -0.2303 2.3380 0.4930 + 6518TIP3 OH238422 0.313 4.716 9.691 0.0835 -0.2520 0.2269 + 6518TIP3 H138423 0.390 4.719 9.635 -1.3182 0.8067 -1.7643 + 6518TIP3 H238424 0.316 4.797 9.741 0.8289 -0.7390 0.9836 + 6519TIP3 OH238425 6.290 3.962 0.764 -0.3479 -0.1854 -0.5484 + 6519TIP3 H138426 6.329 3.876 0.777 0.3446 0.0111 -1.2439 + 6519TIP3 H238427 6.339 4.020 0.822 -1.0655 -0.3081 0.2088 + 6520TIP3 OH238428 4.713 3.561 0.113 0.0964 0.2513 0.2448 + 6520TIP3 H138429 4.639 3.544 0.171 -0.8765 0.2326 -0.9577 + 6520TIP3 H238430 4.689 3.641 0.066 0.7707 0.1663 -0.2662 + 6521TIP3 OH238431 3.320 3.613 9.033 -0.2712 -0.4943 0.2845 + 6521TIP3 H138432 3.282 3.571 8.956 1.7469 -0.5470 -0.7246 + 6521TIP3 H238433 3.354 3.540 9.085 0.5179 -0.3144 0.0272 + 6522TIP3 OH238434 0.259 4.171 1.260 -0.1974 -0.0768 0.5771 + 6522TIP3 H138435 0.342 4.204 1.293 0.1652 0.4628 -0.8010 + 6522TIP3 H238436 0.214 4.136 1.337 0.6976 0.9084 1.5704 + 6523TIP3 OH238437 4.018 5.211 8.657 -0.0828 -0.5949 0.3436 + 6523TIP3 H138438 3.999 5.226 8.564 0.5268 -1.0325 0.1387 + 6523TIP3 H238439 4.110 5.185 8.658 -0.3802 -1.6900 0.9549 + 6524TIP3 OH238440 1.425 1.098 7.567 -0.2072 -0.1417 -0.5032 + 6524TIP3 H138441 1.504 1.118 7.617 -0.6720 1.4273 -0.3651 + 6524TIP3 H238442 1.441 1.137 7.481 -0.5206 -0.4900 -0.7212 + 6525TIP3 OH238443 1.326 2.398 2.803 0.6976 0.7374 -0.4862 + 6525TIP3 H138444 1.279 2.315 2.806 0.1520 1.0566 0.1154 + 6525TIP3 H238445 1.296 2.440 2.722 2.5451 -0.5277 -1.8951 + 6526TIP3 OH238446 0.633 6.258 7.227 0.2668 0.2913 -0.1087 + 6526TIP3 H138447 0.662 6.179 7.181 -0.5041 -0.1231 0.0885 + 6526TIP3 H238448 0.701 6.274 7.292 -0.7925 -1.8150 1.6851 + 6527TIP3 OH238449 1.990 6.610 7.424 0.2178 0.1914 -0.8005 + 6527TIP3 H138450 1.997 6.631 7.331 -0.6676 3.1372 -0.3080 + 6527TIP3 H238451 1.897 6.614 7.443 0.1522 -2.4504 -0.1060 + 6528TIP3 OH238452 2.655 5.061 1.111 -0.0765 0.1784 -0.2553 + 6528TIP3 H138453 2.625 5.048 1.021 1.4230 -1.1215 -0.6173 + 6528TIP3 H238454 2.597 5.129 1.146 -2.3788 -1.0638 -1.3793 + 6529TIP3 OH238455 1.461 6.344 0.152 -0.1830 0.5376 -0.7206 + 6529TIP3 H138456 1.551 6.367 0.124 0.1367 0.1732 -0.0012 + 6529TIP3 H238457 1.405 6.403 0.101 0.4507 0.5950 -1.3684 + 6530TIP3 OH238458 6.036 0.909 0.497 0.4374 0.3197 0.5457 + 6530TIP3 H138459 5.950 0.945 0.475 -0.0024 0.0411 1.7369 + 6530TIP3 H238460 6.091 0.986 0.510 0.0467 0.5285 0.9883 + 6531TIP3 OH238461 0.454 4.819 1.230 -0.0249 -0.4674 -0.0461 + 6531TIP3 H138462 0.464 4.855 1.142 0.6784 -1.1199 -0.2524 + 6531TIP3 H238463 0.404 4.884 1.278 1.2117 0.7723 -0.3906 + 6532TIP3 OH238464 1.498 6.554 1.632 -0.3473 -0.1195 0.0356 + 6532TIP3 H138465 1.553 6.498 1.577 1.9405 1.3424 0.7242 + 6532TIP3 H238466 1.446 6.492 1.684 2.6440 -1.7726 1.3395 + 6533TIP3 OH238467 0.144 6.299 8.198 -0.1750 0.4805 0.3239 + 6533TIP3 H138468 0.221 6.322 8.250 -0.6703 3.5039 -0.0507 + 6533TIP3 H238469 0.088 6.249 8.258 1.4059 -0.4896 1.0462 + 6534TIP3 OH238470 3.037 0.199 9.342 0.3378 0.9281 -0.4022 + 6534TIP3 H138471 3.095 0.164 9.274 1.0063 0.0979 0.5443 + 6534TIP3 H238472 3.049 0.139 9.416 -0.5367 1.6664 0.3653 + 6535TIP3 OH238473 6.228 4.083 9.396 -0.3866 0.6747 -0.1518 + 6535TIP3 H138474 6.301 4.079 9.458 -0.4692 0.6153 -0.0591 + 6535TIP3 H238475 6.267 4.060 9.311 -0.6029 -0.8508 0.1469 + 6536TIP3 OH238476 6.224 3.402 7.141 0.6605 0.6045 -0.3367 + 6536TIP3 H138477 6.235 3.433 7.230 0.7545 3.8162 -1.3258 + 6536TIP3 H238478 6.305 3.426 7.096 -0.4886 1.7866 -1.9176 + 6537TIP3 OH238479 1.413 2.944 8.367 -0.1278 0.1185 0.4440 + 6537TIP3 H138480 1.337 2.994 8.338 -0.8765 -1.1948 0.0777 + 6537TIP3 H238481 1.466 2.933 8.288 -0.1733 -0.0362 0.4352 + 6538TIP3 OH238482 2.321 5.296 8.534 -0.0801 -0.2043 -0.7050 + 6538TIP3 H138483 2.307 5.330 8.622 -0.4982 -0.5719 -0.6283 + 6538TIP3 H238484 2.374 5.217 8.547 -0.2957 -0.3608 -0.7652 + 6539TIP3 OH238485 3.323 0.375 6.598 -0.5390 0.4191 0.1713 + 6539TIP3 H138486 3.375 0.323 6.660 0.3693 -0.8810 -1.6030 + 6539TIP3 H238487 3.268 0.311 6.552 0.0431 1.0813 -1.5322 + 6540TIP3 OH238488 3.712 1.695 9.325 -0.5086 0.4660 -0.1052 + 6540TIP3 H138489 3.693 1.618 9.378 -0.7857 -0.1686 -1.1087 + 6540TIP3 H238490 3.633 1.709 9.273 -0.0785 0.7939 -0.6875 + 6541TIP3 OH238491 5.694 4.257 2.332 -0.4234 0.2499 0.1629 + 6541TIP3 H138492 5.760 4.252 2.401 1.0191 -0.3514 -1.1804 + 6541TIP3 H238493 5.709 4.178 2.279 -0.7380 1.2300 -1.4483 + 6542TIP3 OH238494 2.876 0.114 0.807 -0.0815 -0.6435 0.1852 + 6542TIP3 H138495 2.911 0.038 0.854 2.1927 0.1727 -0.0489 + 6542TIP3 H238496 2.853 0.176 0.875 0.5317 -0.5548 0.3194 + 6543TIP3 OH238497 4.719 2.362 3.060 -0.3486 0.0847 -0.2169 + 6543TIP3 H138498 4.727 2.334 3.151 -0.4215 1.3410 0.2008 + 6543TIP3 H238499 4.657 2.436 3.063 0.0865 0.5094 -1.1994 + 6544TIP3 OH238500 3.577 5.709 9.118 0.8127 0.2062 0.0880 + 6544TIP3 H138501 3.529 5.694 9.037 -0.6218 1.6721 0.6147 + 6544TIP3 H238502 3.657 5.754 9.091 0.2498 0.8738 -0.5032 + 6545TIP3 OH238503 2.954 6.283 9.438 0.2492 0.2983 0.0383 + 6545TIP3 H138504 2.981 6.272 9.529 0.2275 -0.3050 -0.0278 + 6545TIP3 H238505 3.034 6.314 9.394 0.2789 0.5199 0.2456 + 6546TIP3 OH238506 6.327 3.010 1.443 -0.3974 -0.7643 0.0657 + 6546TIP3 H138507 6.265 3.040 1.510 2.1138 1.1533 1.6965 + 6546TIP3 H238508 6.329 3.082 1.380 0.7915 -0.3623 0.5295 + 6547TIP3 OH238509 5.174 0.078 8.460 -0.0572 -0.1812 0.4324 + 6547TIP3 H138510 5.217 0.133 8.394 2.1482 -0.1792 1.7830 + 6547TIP3 H238511 5.233 0.080 8.535 -0.9086 -2.7571 1.2603 + 6548TIP3 OH238512 4.034 4.056 0.963 0.1502 -0.4905 -0.7577 + 6548TIP3 H138513 4.093 4.128 0.985 -1.5651 0.6814 0.3270 + 6548TIP3 H238514 4.027 4.006 1.044 -0.8367 -0.2030 -0.6452 + 6549TIP3 OH238515 3.676 1.186 1.034 0.0074 -0.1180 0.0594 + 6549TIP3 H138516 3.633 1.114 0.986 -0.6485 -0.0326 0.5064 + 6549TIP3 H238517 3.681 1.155 1.124 0.3903 0.1046 0.1173 + 6550TIP3 OH238518 0.164 2.458 9.725 -0.5026 -0.1961 -0.1693 + 6550TIP3 H138519 0.096 2.513 9.763 0.6390 1.3066 -0.2216 + 6550TIP3 H238520 0.245 2.508 9.735 0.6300 -1.9622 -0.0461 + 6551TIP3 OH238521 4.952 3.824 8.511 -0.0091 -0.0804 -0.0203 + 6551TIP3 H138522 4.888 3.800 8.578 -0.3059 1.4343 0.2799 + 6551TIP3 H238523 4.979 3.741 8.472 -0.6250 -0.8996 1.2530 + 6552TIP3 OH238524 2.520 0.660 0.197 0.1961 0.2043 0.4165 + 6552TIP3 H138525 2.451 0.626 0.141 -0.0798 0.9843 0.2666 + 6552TIP3 H238526 2.515 0.755 0.186 0.3140 0.3577 1.5517 + 6553TIP3 OH238527 2.841 4.895 0.206 -0.0486 -0.7377 -0.2100 + 6553TIP3 H138528 2.934 4.916 0.219 0.4789 -1.3518 -2.5839 + 6553TIP3 H238529 2.808 4.880 0.295 1.2267 2.8654 1.0667 + 6554TIP3 OH238530 0.455 5.162 2.158 0.2216 -0.5032 -0.2066 + 6554TIP3 H138531 0.525 5.141 2.220 1.8922 -1.1929 -2.1959 + 6554TIP3 H238532 0.422 5.248 2.186 2.2454 0.0903 0.4971 + 6555TIP3 OH238533 6.141 0.043 8.012 0.0474 0.6578 0.1938 + 6555TIP3 H138534 6.224 0.005 8.042 0.7901 0.1982 -2.1841 + 6555TIP3 H238535 6.074 0.003 8.067 1.0968 -1.8435 -0.2084 + 6556TIP3 OH238536 2.199 2.998 0.931 -0.4926 0.2712 -0.1773 + 6556TIP3 H138537 2.149 3.035 0.858 1.7359 -0.6084 -2.2969 + 6556TIP3 H238538 2.269 3.061 0.947 0.2837 -0.5244 -0.3019 + 6557TIP3 OH238539 3.627 3.459 7.177 0.1547 -0.4171 -0.5043 + 6557TIP3 H138540 3.638 3.554 7.177 1.7745 -0.5684 0.5029 + 6557TIP3 H238541 3.652 3.431 7.265 0.4942 -1.8651 -1.0229 + 6558TIP3 OH238542 3.535 6.617 0.083 0.0995 0.3928 -0.8686 + 6558TIP3 H138543 3.542 6.703 0.125 1.1389 -0.5727 1.0980 + 6558TIP3 H238544 3.451 6.618 0.038 -1.6324 1.2368 2.1010 + 6559TIP3 OH238545 2.768 5.297 7.715 -0.2166 -0.0498 -0.2055 + 6559TIP3 H138546 2.789 5.204 7.715 -0.2819 -0.0686 0.5715 + 6559TIP3 H238547 2.852 5.340 7.697 0.7785 -0.0941 3.5466 + 6560TIP3 OH238548 4.951 2.644 1.796 0.3515 -0.1948 0.2609 + 6560TIP3 H138549 4.946 2.568 1.854 0.9231 0.7930 1.6292 + 6560TIP3 H238550 5.038 2.639 1.757 0.9688 0.5512 1.4968 + 6561TIP3 OH238551 1.306 2.719 0.994 -0.3822 -0.4672 -0.2288 + 6561TIP3 H138552 1.241 2.753 1.056 -0.0776 1.3149 -0.8179 + 6561TIP3 H238553 1.281 2.628 0.982 -2.2820 -0.0693 0.2093 + 6562TIP3 OH238554 5.425 2.257 9.909 -0.5832 -0.3641 0.1298 + 6562TIP3 H138555 5.365 2.302 9.850 -0.3451 1.4517 1.2122 + 6562TIP3 H238556 5.479 2.326 9.946 0.8063 -1.7255 0.7473 + 6563TIP3 OH238557 3.290 0.566 8.831 -0.1634 -0.6644 -0.1207 + 6563TIP3 H138558 3.375 0.567 8.876 -1.0889 -0.7118 1.7089 + 6563TIP3 H238559 3.297 0.494 8.769 0.7542 -1.4127 0.8086 + 6564TIP3 OH238560 5.530 6.482 7.320 0.0075 -0.2298 -0.1206 + 6564TIP3 H138561 5.601 6.417 7.324 1.3816 1.1807 -0.5804 + 6564TIP3 H238562 5.561 6.548 7.258 -1.3903 0.8269 0.2554 + 6565TIP3 OH238563 6.334 0.555 8.062 -0.2402 1.0799 -0.6808 + 6565TIP3 H138564 6.265 0.613 8.094 -0.6265 0.4999 -0.4635 + 6565TIP3 H238565 6.296 0.513 7.985 -0.3748 0.2534 -0.1684 + 6566TIP3 OH238566 2.677 5.651 2.147 -0.0560 -0.0251 0.2328 + 6566TIP3 H138567 2.630 5.586 2.095 0.9920 0.0612 -0.8754 + 6566TIP3 H238568 2.613 5.682 2.211 -0.8655 -1.4147 0.1364 + 6567TIP3 OH238569 4.110 2.094 7.185 0.3937 0.2669 0.6618 + 6567TIP3 H138570 4.058 2.016 7.207 1.3002 -0.6358 -0.2703 + 6567TIP3 H238571 4.097 2.106 7.091 0.4338 1.1259 0.7606 + 6568TIP3 OH238572 0.840 1.950 1.787 0.3944 0.4863 -0.3194 + 6568TIP3 H138573 0.833 1.856 1.799 -1.6100 0.6022 -0.1947 + 6568TIP3 H238574 0.877 1.961 1.700 1.8432 -0.3904 0.1584 + 6569TIP3 OH238575 6.564 4.537 9.456 0.0572 0.0437 -0.0920 + 6569TIP3 H138576 6.633 4.472 9.467 0.5122 0.8780 3.2972 + 6569TIP3 H238577 6.593 4.612 9.508 -3.6458 0.1416 2.2291 + 6570TIP3 OH238578 2.198 2.067 0.518 -0.2777 0.6143 -0.1061 + 6570TIP3 H138579 2.218 1.978 0.488 -0.2589 0.6289 -0.1369 + 6570TIP3 H238580 2.106 2.080 0.496 -0.5468 0.2492 0.7619 + 6571TIP3 OH238581 3.313 1.735 8.308 -0.2655 -0.2861 -0.1493 + 6571TIP3 H138582 3.391 1.791 8.318 -0.9765 1.0548 -1.6831 + 6571TIP3 H238583 3.342 1.649 8.337 1.3767 0.4957 0.6786 + 6572TIP3 OH238584 3.108 4.694 1.000 0.5102 -0.3081 -0.1761 + 6572TIP3 H138585 3.075 4.662 0.916 0.4383 -0.9938 0.1015 + 6572TIP3 H238586 3.117 4.614 1.053 1.2225 0.0404 0.2303 + 6573TIP3 OH238587 4.371 4.431 6.322 -0.0342 -0.1665 -0.3854 + 6573TIP3 H138588 4.286 4.391 6.338 0.2448 -0.7436 -0.3294 + 6573TIP3 H238589 4.356 4.525 6.332 -0.8920 -0.1783 -1.4192 + 6574TIP3 OH238590 4.426 0.030 7.538 -0.7955 0.1079 0.0995 + 6574TIP3 H138591 4.519 0.044 7.557 -1.3330 1.3090 2.0960 + 6574TIP3 H238592 4.392 0.116 7.517 -1.3213 -0.4593 -1.5252 + 6575TIP3 OH238593 0.920 2.764 0.724 0.3201 -0.0964 0.1220 + 6575TIP3 H138594 0.974 2.721 0.789 -2.0454 -2.6363 0.5921 + 6575TIP3 H238595 0.867 2.694 0.686 0.3909 1.5292 -3.3925 + 6576TIP3 OH238596 6.145 5.120 7.956 -0.7898 0.2785 -0.0916 + 6576TIP3 H138597 6.143 5.186 7.886 -0.2497 0.6574 0.2423 + 6576TIP3 H238598 6.059 5.078 7.952 -1.6823 1.9461 0.5895 + 6577TIP3 OH238599 2.833 1.720 7.374 -0.7120 -0.3409 0.2913 + 6577TIP3 H138600 2.836 1.636 7.328 0.5715 -0.3076 0.2906 + 6577TIP3 H238601 2.776 1.775 7.320 -1.9486 -1.3329 0.5370 + 6578TIP3 OH238602 0.709 4.401 2.388 0.3162 -0.2949 0.9510 + 6578TIP3 H138603 0.736 4.492 2.382 1.5023 -0.6231 1.0150 + 6578TIP3 H238604 0.639 4.392 2.323 0.9782 0.3882 0.1174 + 6579TIP3 OH238605 0.930 0.432 1.655 -0.6718 -0.3836 -0.1425 + 6579TIP3 H138606 0.956 0.389 1.737 -2.3602 -0.0669 0.6015 + 6579TIP3 H238607 0.909 0.522 1.681 -0.6761 -0.1182 -1.0389 + 6580TIP3 OH238608 4.123 6.212 2.422 0.4346 0.4626 -0.3839 + 6580TIP3 H138609 4.032 6.228 2.449 0.2055 0.7651 -1.2861 + 6580TIP3 H238610 4.135 6.118 2.434 0.2124 0.5184 0.3500 + 6581TIP3 OH238611 0.730 0.146 1.852 -0.0219 -0.4189 -0.3117 + 6581TIP3 H138612 0.673 0.150 1.775 -1.5864 0.0019 0.8097 + 6581TIP3 H238613 0.685 0.086 1.911 1.4974 -1.2542 0.0306 + 6582TIP3 OH238614 0.838 3.986 9.390 0.1970 -0.3129 -0.7855 + 6582TIP3 H138615 0.873 4.032 9.313 3.0482 0.1376 0.6549 + 6582TIP3 H238616 0.810 4.057 9.448 -3.9153 -0.6369 -2.0259 + 6583TIP3 OH238617 0.131 4.072 1.459 0.2435 0.1499 -0.0409 + 6583TIP3 H138618 0.153 3.992 1.506 2.0849 1.1315 0.8876 + 6583TIP3 H238619 0.061 4.112 1.510 -1.8395 -1.5638 -1.3814 + 6584TIP3 OH238620 5.460 6.477 9.746 -0.0669 0.1814 -0.1291 + 6584TIP3 H138621 5.377 6.460 9.701 0.4764 4.0911 -3.1553 + 6584TIP3 H238622 5.444 6.555 9.799 1.9403 2.2625 -2.3179 + 6585TIP3 OH238623 1.399 0.208 0.254 0.0411 0.1636 -0.1607 + 6585TIP3 H138624 1.314 0.189 0.293 -0.2768 2.8281 0.5986 + 6585TIP3 H238625 1.452 0.243 0.326 2.8136 -3.8378 0.0836 + 6586TIP3 OH238626 2.984 5.978 2.258 -0.4569 0.1615 0.0874 + 6586TIP3 H138627 2.965 6.052 2.201 -0.5705 -0.2892 -0.4642 + 6586TIP3 H238628 3.080 5.968 2.254 -0.2545 1.2918 1.4441 + 6587TIP3 OH238629 5.772 0.294 9.939 0.4586 0.2038 -0.2438 + 6587TIP3 H138630 5.812 0.215 9.903 0.1011 0.3177 -0.9073 + 6587TIP3 H238631 5.760 0.351 9.863 -1.4996 -0.0609 -0.1739 + 6588TIP3 OH238632 0.038 3.002 1.343 0.5350 -1.0197 -0.5933 + 6588TIP3 H138633 -0.011 3.002 1.261 0.7128 -1.1179 -0.6986 + 6588TIP3 H238634 -0.026 3.030 1.409 0.5123 -0.4927 -0.8343 + 6589TIP3 OH238635 0.536 3.651 6.992 0.2016 0.4301 0.3579 + 6589TIP3 H138636 0.577 3.676 6.910 0.4381 1.5717 0.8021 + 6589TIP3 H238637 0.609 3.649 7.055 0.0117 -0.3486 0.5667 + 6590TIP3 OH238638 3.356 2.533 2.863 -0.6941 -0.5464 0.2692 + 6590TIP3 H138639 3.431 2.592 2.873 -2.0895 1.2218 0.8898 + 6590TIP3 H238640 3.386 2.449 2.897 1.2730 -0.1427 -0.3405 + 6591TIP3 OH238641 2.719 1.453 8.088 -0.4529 0.0367 -0.2075 + 6591TIP3 H138642 2.746 1.543 8.106 -0.0799 -0.1914 0.4303 + 6591TIP3 H238643 2.779 1.399 8.140 -1.9842 -0.5075 1.1163 + 6592TIP3 OH238644 5.847 1.059 1.357 -0.1503 0.0709 -0.0780 + 6592TIP3 H138645 5.794 1.079 1.279 -0.4719 -0.5767 -0.0270 + 6592TIP3 H238646 5.831 1.132 1.416 -3.1710 -1.3647 1.0836 + 6593TIP3 OH238647 5.350 4.320 7.884 -0.2156 0.1080 0.0470 + 6593TIP3 H138648 5.265 4.337 7.924 0.3085 -0.0226 1.2768 + 6593TIP3 H238649 5.390 4.407 7.876 0.0543 0.0456 0.6941 + 6594TIP3 OH238650 5.843 1.979 2.146 0.0239 -0.2966 -0.4768 + 6594TIP3 H138651 5.899 2.034 2.200 0.1151 -0.2761 -0.5910 + 6594TIP3 H238652 5.901 1.909 2.115 0.1923 0.1685 -1.2488 + 6595TIP3 OH238653 2.172 3.360 8.243 -0.1662 -0.2168 0.0423 + 6595TIP3 H138654 2.122 3.424 8.293 0.7655 1.9548 -1.6730 + 6595TIP3 H238655 2.173 3.394 8.154 3.3651 -0.7590 -0.2580 + 6596TIP3 OH238656 5.113 3.666 7.468 -0.6365 0.1609 0.1742 + 6596TIP3 H138657 5.071 3.587 7.501 1.1733 0.1439 2.6831 + 6596TIP3 H238658 5.184 3.633 7.412 -0.5689 0.0588 0.3204 + 6597TIP3 OH238659 3.794 0.965 8.781 0.0171 -0.2002 -0.2322 + 6597TIP3 H138660 3.820 0.905 8.851 0.3791 -0.1950 -0.3637 + 6597TIP3 H238661 3.821 0.921 8.701 0.9418 0.4658 -0.2990 + 6598TIP3 OH238662 5.156 5.618 7.438 0.0299 0.2930 -0.3168 + 6598TIP3 H138663 5.203 5.648 7.361 0.9720 1.3549 0.6193 + 6598TIP3 H238664 5.161 5.692 7.500 -2.0064 0.0627 0.2178 + 6599TIP3 OH238665 0.078 3.642 8.630 -0.0880 -0.4669 0.0209 + 6599TIP3 H138666 0.120 3.728 8.636 -0.7476 -0.1364 -0.0095 + 6599TIP3 H238667 0.129 3.586 8.689 0.0604 0.0617 0.4038 + 6600TIP3 OH238668 0.584 0.814 9.487 0.1211 0.0558 0.2204 + 6600TIP3 H138669 0.635 0.734 9.473 -0.2440 0.0759 -1.4051 + 6600TIP3 H238670 0.611 0.873 9.416 -1.3220 0.4893 0.0055 + 6601TIP3 OH238671 4.786 1.520 1.251 0.0184 -0.1801 -0.3669 + 6601TIP3 H138672 4.701 1.477 1.245 -0.1580 0.2935 -1.3948 + 6601TIP3 H238673 4.804 1.552 1.162 1.1214 0.0019 -0.0954 + 6602TIP3 OH238674 2.978 2.676 2.108 0.1232 -0.0424 0.3211 + 6602TIP3 H138675 2.927 2.756 2.118 -0.0539 -0.3498 2.6435 + 6602TIP3 H238676 3.042 2.696 2.040 -2.3262 0.7301 -1.9167 + 6603TIP3 OH238677 1.228 2.625 7.226 0.1357 -0.2849 -0.2689 + 6603TIP3 H138678 1.168 2.629 7.151 0.8159 -0.1798 -0.8144 + 6603TIP3 H238679 1.286 2.700 7.214 -0.0033 -0.0282 0.5925 + 6604TIP3 OH238680 3.078 4.253 0.581 0.0348 -0.4449 -0.0719 + 6604TIP3 H138681 3.014 4.287 0.519 1.2975 -0.3633 -1.3851 + 6604TIP3 H238682 3.031 4.250 0.664 -1.2723 0.8360 -0.7095 + 6605TIP3 OH238683 4.818 0.423 8.328 -0.3391 -0.1000 -0.1908 + 6605TIP3 H138684 4.785 0.510 8.354 4.0351 1.6659 0.3188 + 6605TIP3 H238685 4.777 0.363 8.390 -1.2473 2.0425 1.4382 + 6606TIP3 OH238686 2.515 4.066 8.253 0.0163 0.0053 0.0288 + 6606TIP3 H138687 2.585 4.120 8.290 -0.4500 0.8057 -0.2383 + 6606TIP3 H238688 2.531 3.979 8.289 -0.4796 0.7669 2.2609 + 6607TIP3 OH238689 3.315 1.090 0.677 -0.0597 -0.3775 0.0534 + 6607TIP3 H138690 3.376 1.064 0.746 0.5409 -0.7266 -0.6001 + 6607TIP3 H238691 3.316 1.185 0.679 1.3428 -0.3493 -0.6541 + 6608TIP3 OH238692 2.198 0.541 9.797 -0.3882 0.1217 -0.6787 + 6608TIP3 H138693 2.261 0.513 9.863 1.1161 -0.2065 -2.1986 + 6608TIP3 H238694 2.146 0.608 9.841 1.9868 1.5036 0.2258 + 6609TIP3 OH238695 5.817 6.486 9.376 0.1144 0.3669 -0.0297 + 6609TIP3 H138696 5.797 6.470 9.468 1.3797 0.0767 0.2144 + 6609TIP3 H238697 5.865 6.408 9.347 -2.0211 -0.4862 -1.5408 + 6610TIP3 OH238698 1.301 5.302 8.607 -0.2446 -0.8663 0.0496 + 6610TIP3 H138699 1.352 5.370 8.652 1.1694 -1.4890 -0.5492 + 6610TIP3 H238700 1.296 5.231 8.671 2.2571 -1.9817 -0.8403 + 6611TIP3 OH238701 4.966 3.921 6.959 -0.3871 0.3393 1.1106 + 6611TIP3 H138702 4.894 3.896 7.018 0.1122 0.3927 1.7553 + 6611TIP3 H238703 4.954 4.014 6.943 -2.2322 -0.2052 -1.2631 + 6612TIP3 OH238704 4.396 2.958 8.785 0.1930 0.0597 -0.5555 + 6612TIP3 H138705 4.419 2.992 8.871 -1.0992 2.2365 -0.9819 + 6612TIP3 H238706 4.446 3.012 8.724 -0.3283 -0.1944 -1.2204 + 6613TIP3 OH238707 3.509 3.220 3.099 -0.1225 -0.2354 0.3624 + 6613TIP3 H138708 3.565 3.201 3.024 0.1492 0.1184 0.4720 + 6613TIP3 H238709 3.425 3.244 3.059 -0.4418 -1.5182 0.2246 + 6614TIP3 OH238710 0.967 1.828 7.505 0.2413 0.1296 -0.0403 + 6614TIP3 H138711 0.986 1.742 7.542 -0.0759 -0.1122 -0.4411 + 6614TIP3 H238712 0.995 1.822 7.413 1.3440 0.8305 0.2272 + 6615TIP3 OH238713 4.818 0.220 0.907 0.0949 -0.1178 -0.3770 + 6615TIP3 H138714 4.856 0.174 0.833 0.4515 -2.4409 1.1636 + 6615TIP3 H238715 4.725 0.195 0.906 -0.2788 1.2089 -0.9847 + 6616TIP3 OH238716 3.529 6.580 3.145 -0.3227 -0.0931 0.3666 + 6616TIP3 H138717 3.497 6.669 3.163 0.0980 0.0551 0.4018 + 6616TIP3 H238718 3.473 6.548 3.075 1.3134 1.2891 -1.7080 + 6617TIP3 OH238719 2.664 3.785 8.973 -0.7511 -0.2929 0.5759 + 6617TIP3 H138720 2.666 3.736 8.891 -0.1593 0.2016 0.2907 + 6617TIP3 H238721 2.655 3.718 9.041 -0.4960 -0.7524 0.1597 + 6618TIP3 OH238722 5.917 3.179 9.858 0.0189 0.2664 0.2128 + 6618TIP3 H138723 5.900 3.251 9.919 0.3551 -1.7681 2.9454 + 6618TIP3 H238724 6.007 3.192 9.829 0.8693 -0.1071 2.4291 + 6619TIP3 OH238725 3.736 1.491 9.539 0.0009 -0.0534 -0.5498 + 6619TIP3 H138726 3.814 1.510 9.591 -0.7707 2.4312 -0.1908 + 6619TIP3 H238727 3.713 1.401 9.562 0.5878 0.4337 2.2526 + 6620TIP3 OH238728 4.259 3.816 9.217 -0.3297 -0.0599 0.1978 + 6620TIP3 H138729 4.326 3.884 9.223 0.1762 -0.4070 -1.0564 + 6620TIP3 H238730 4.290 3.759 9.146 -1.5542 -0.6868 0.1440 + 6621TIP3 OH238731 4.346 5.521 9.202 -0.0386 -0.4351 0.0257 + 6621TIP3 H138732 4.289 5.449 9.231 0.9706 -2.7663 -3.1613 + 6621TIP3 H238733 4.299 5.560 9.128 0.1065 1.2943 0.8009 + 6622TIP3 OH238734 3.569 1.782 2.336 -0.1114 -0.8027 0.0532 + 6622TIP3 H138735 3.582 1.845 2.406 -2.2396 -0.4731 0.2332 + 6622TIP3 H238736 3.556 1.698 2.381 -0.9593 -0.6840 0.0459 + 6623TIP3 OH238737 6.309 3.766 0.038 0.1204 -0.2446 -0.4333 + 6623TIP3 H138738 6.322 3.796 0.127 0.1310 0.1902 -0.5799 + 6623TIP3 H238739 6.321 3.671 0.042 1.6766 -0.0529 -0.2560 + 6624TIP3 OH238740 4.156 4.420 6.933 -0.3409 -0.5575 -0.0577 + 6624TIP3 H138741 4.179 4.458 6.848 2.1324 -0.9669 0.3553 + 6624TIP3 H238742 4.064 4.445 6.946 -0.7742 -0.3745 -2.7543 + 6625TIP3 OH238743 0.485 2.510 0.156 -0.1405 0.6515 0.7443 + 6625TIP3 H138744 0.533 2.485 0.235 -0.7861 0.1043 0.9716 + 6625TIP3 H238745 0.405 2.458 0.159 0.7769 -1.0699 -1.3779 + 6626TIP3 OH238746 5.089 5.898 9.819 -0.0724 -0.2114 -0.6238 + 6626TIP3 H138747 5.116 5.921 9.908 0.5677 2.1561 -1.3569 + 6626TIP3 H238748 5.052 5.810 9.827 1.0007 -0.5229 1.7643 + 6627TIP3 OH238749 1.212 5.506 2.629 -0.1915 0.5430 0.4523 + 6627TIP3 H138750 1.150 5.465 2.688 -0.6599 0.2506 -0.2383 + 6627TIP3 H238751 1.266 5.561 2.686 -2.7814 2.9467 0.7825 + 6628TIP3 OH238752 4.670 6.370 9.101 0.1213 -0.4363 0.1939 + 6628TIP3 H138753 4.645 6.363 9.193 -2.4942 0.4291 -0.3797 + 6628TIP3 H238754 4.749 6.316 9.094 1.7370 1.2124 3.3787 + 6629TIP3 OH238755 4.719 2.084 9.329 -0.3294 -0.6164 -0.0579 + 6629TIP3 H138756 4.726 1.999 9.286 -0.7304 -1.6982 1.8951 + 6629TIP3 H238757 4.805 2.124 9.317 -0.6428 -0.5424 -2.4048 + 6630TIP3 OH238758 4.659 3.054 0.942 0.2502 0.3506 0.3193 + 6630TIP3 H138759 4.620 3.139 0.959 -1.1931 -0.0117 -0.9696 + 6630TIP3 H238760 4.753 3.072 0.931 -0.0566 1.7862 -0.0864 + 6631TIP3 OH238761 2.145 1.639 7.997 0.2466 -0.0157 -0.1362 + 6631TIP3 H138762 2.190 1.569 7.951 0.2979 -0.7530 0.9930 + 6631TIP3 H238763 2.186 1.641 8.084 0.1680 1.3359 -0.0976 + 6632TIP3 OH238764 4.635 0.153 8.948 0.1343 -0.0596 0.2083 + 6632TIP3 H138765 4.581 0.074 8.951 -1.9560 1.2557 -0.6918 + 6632TIP3 H238766 4.665 0.158 8.858 0.4474 0.0789 0.3181 + 6633TIP3 OH238767 1.484 1.922 1.801 -0.2367 0.2503 -0.1319 + 6633TIP3 H138768 1.542 1.998 1.802 0.2277 -0.0599 -1.1885 + 6633TIP3 H238769 1.418 1.940 1.867 -0.4637 1.8239 -0.7549 + 6634TIP3 OH238770 4.555 0.299 0.619 0.1604 0.3843 0.0878 + 6634TIP3 H138771 4.471 0.273 0.583 -0.4327 0.6565 1.2084 + 6634TIP3 H238772 4.533 0.356 0.693 1.3531 1.2271 -0.1782 + 6635TIP3 OH238773 0.532 6.351 2.621 0.4290 0.4518 -0.1299 + 6635TIP3 H138774 0.595 6.281 2.638 -0.1508 0.4431 2.3274 + 6635TIP3 H238775 0.448 6.315 2.650 -0.2195 1.5000 -0.6452 + 6636TIP3 OH238776 3.372 3.439 1.718 -0.6738 -0.4198 0.1294 + 6636TIP3 H138777 3.294 3.483 1.753 -0.2119 1.9118 -1.5418 + 6636TIP3 H238778 3.342 3.400 1.636 -0.2023 0.0800 -0.2844 + 6637TIP3 OH238779 0.115 3.452 1.339 0.2796 -0.0827 0.1958 + 6637TIP3 H138780 0.125 3.521 1.274 -0.5433 -0.6918 -0.6160 + 6637TIP3 H238781 0.153 3.374 1.298 -0.8531 -0.6316 0.1397 + 6638TIP3 OH238782 6.497 5.276 9.239 -0.0017 0.2506 0.0096 + 6638TIP3 H138783 6.554 5.333 9.291 -0.6527 1.0997 -0.1820 + 6638TIP3 H238784 6.412 5.321 9.240 -0.3115 -0.3108 -0.8274 + 6639TIP3 OH238785 4.699 3.499 8.839 -0.2098 -0.6438 -0.5633 + 6639TIP3 H138786 4.690 3.435 8.910 0.6758 0.5656 0.6850 + 6639TIP3 H238787 4.624 3.557 8.848 -0.7025 -1.1415 -1.3379 + 6640TIP3 OH238788 0.930 2.796 7.940 0.0888 -0.6540 0.0674 + 6640TIP3 H138789 1.024 2.781 7.935 0.4519 1.4545 -0.3421 + 6640TIP3 H238790 0.915 2.830 8.028 -0.2459 -0.6659 0.0193 + 6641TIP3 OH238791 5.266 5.422 0.413 -0.6516 -0.6954 -0.2076 + 6641TIP3 H138792 5.231 5.414 0.502 0.7258 0.4460 0.4976 + 6641TIP3 H238793 5.214 5.491 0.373 1.9170 2.6368 1.5935 + 6642TIP3 OH238794 3.714 3.028 0.435 0.3920 -0.0910 -0.1667 + 6642TIP3 H138795 3.759 3.104 0.472 -0.2305 0.1243 0.1611 + 6642TIP3 H238796 3.649 3.005 0.501 0.0077 -0.3871 -0.6474 + 6643TIP3 OH238797 2.966 4.222 1.320 0.1318 -0.0417 -0.5944 + 6643TIP3 H138798 3.034 4.160 1.294 -0.2026 -0.6002 -0.1578 + 6643TIP3 H238799 2.935 4.189 1.404 -0.0800 0.6982 -0.3776 + 6644TIP3 OH238800 1.615 3.067 3.098 0.4084 -0.6276 -0.6095 + 6644TIP3 H138801 1.563 3.043 3.176 1.5991 1.2956 0.8699 + 6644TIP3 H238802 1.563 3.035 3.024 -2.5672 0.5401 0.7916 + 6645TIP3 OH238803 4.163 0.080 9.690 0.0035 -0.0135 0.6793 + 6645TIP3 H138804 4.081 0.056 9.648 -0.1949 -0.0727 1.0993 + 6645TIP3 H238805 4.154 0.173 9.709 0.1789 0.0619 0.4012 + 6646TIP3 OH238806 3.220 5.684 7.099 0.3681 -0.1953 0.8200 + 6646TIP3 H138807 3.309 5.657 7.122 -0.0327 -1.1243 1.3140 + 6646TIP3 H238808 3.166 5.648 7.169 -0.4826 -0.2358 0.1493 + 6647TIP3 OH238809 0.866 0.944 6.725 -0.1874 -0.4703 -0.4242 + 6647TIP3 H138810 0.870 0.898 6.809 -3.5567 2.1639 1.4363 + 6647TIP3 H238811 0.939 1.006 6.728 1.2367 -2.0851 -0.6486 + 6648TIP3 OH238812 1.978 4.999 8.254 -0.2248 -0.3034 -0.0788 + 6648TIP3 H138813 2.040 5.053 8.302 -0.1290 -0.2413 -0.2716 + 6648TIP3 H238814 1.892 5.029 8.284 -0.2264 0.9809 -1.2416 + 6649TIP3 OH238815 2.925 4.509 7.954 -1.0220 -0.2261 -0.2952 + 6649TIP3 H138816 2.885 4.440 8.007 -0.4182 -0.9255 -0.7381 + 6649TIP3 H238817 2.922 4.475 7.864 1.0726 -0.5506 -0.2801 + 6650TIP3 OH238818 0.891 6.307 9.637 0.4299 0.3598 1.0850 + 6650TIP3 H138819 0.877 6.290 9.544 3.0170 0.4053 0.6239 + 6650TIP3 H238820 0.938 6.390 9.640 -1.1507 1.2601 2.5760 + 6651TIP3 OH238821 5.549 5.013 8.549 -0.4654 0.6739 -0.6647 + 6651TIP3 H138822 5.561 4.980 8.638 0.5957 1.4576 -0.5076 + 6651TIP3 H238823 5.498 4.944 8.505 1.3916 -1.0541 -0.2594 + 6652TIP3 OH238824 0.980 6.184 2.168 0.6642 -0.0985 -0.1398 + 6652TIP3 H138825 1.001 6.229 2.250 -1.1007 2.4230 -0.9687 + 6652TIP3 H238826 0.888 6.161 2.176 0.4219 0.3261 -1.4598 + 6653TIP3 OH238827 5.499 5.251 8.191 0.2421 -0.0788 -0.2926 + 6653TIP3 H138828 5.472 5.297 8.111 -1.6888 -2.2142 -0.9584 + 6653TIP3 H238829 5.519 5.162 8.162 -0.1607 -0.8052 1.5356 + 6654TIP3 OH238830 3.550 0.111 8.747 0.0231 -0.0210 0.4817 + 6654TIP3 H138831 3.614 0.096 8.678 0.3820 1.2996 0.5047 + 6654TIP3 H238832 3.590 0.178 8.803 -1.8104 1.7194 -0.1506 + 6655TIP3 OH238833 3.636 0.739 8.108 -0.5445 -0.0593 -0.5570 + 6655TIP3 H138834 3.690 0.741 8.030 1.1819 0.3159 0.5886 + 6655TIP3 H238835 3.556 0.694 8.081 1.1238 -2.4928 -1.8538 + 6656TIP3 OH238836 3.423 3.844 2.054 -0.4674 0.5057 -0.1862 + 6656TIP3 H138837 3.447 3.763 2.009 -0.0857 0.5806 -0.1257 + 6656TIP3 H238838 3.484 3.849 2.127 1.2972 2.1606 -1.6681 + 6657TIP3 OH238839 4.204 6.576 7.990 -0.3601 -0.2536 -0.3177 + 6657TIP3 H138840 4.158 6.513 7.935 -0.3536 0.2998 -0.9810 + 6657TIP3 H238841 4.282 6.600 7.940 1.3753 -2.1021 1.3157 + 6658TIP3 OH238842 3.897 0.111 3.342 0.1921 1.1386 0.2285 + 6658TIP3 H138843 3.915 0.019 3.322 -0.1425 1.1839 -0.3197 + 6658TIP3 H238844 3.809 0.111 3.379 0.2584 1.2217 0.3890 + 6659TIP3 OH238845 4.881 3.056 9.427 -0.1890 0.0256 0.0874 + 6659TIP3 H138846 4.890 3.013 9.342 1.5526 -0.8697 0.6810 + 6659TIP3 H238847 4.859 2.985 9.487 -0.9298 0.5779 0.4786 + 6660TIP3 OH238848 5.974 3.521 7.202 0.3348 -0.0390 0.1902 + 6660TIP3 H138849 5.911 3.524 7.129 1.0968 1.5427 -0.4434 + 6660TIP3 H238850 6.048 3.473 7.167 0.7929 0.9134 -0.1824 + 6661TIP3 OH238851 1.024 2.665 8.515 0.5850 0.1298 0.1926 + 6661TIP3 H138852 1.108 2.621 8.503 1.0042 1.2437 -1.2393 + 6661TIP3 H238853 0.970 2.633 8.442 0.9527 2.0196 -0.9732 + 6662TIP3 OH238854 1.451 3.971 9.786 -0.1313 -0.1414 0.1887 + 6662TIP3 H138855 1.394 3.954 9.711 -1.4017 -0.4487 1.1775 + 6662TIP3 H238856 1.503 4.047 9.760 -2.1219 1.1802 -0.1898 + 6663TIP3 OH238857 3.713 3.122 0.171 1.0141 -0.2970 -0.4542 + 6663TIP3 H138858 3.628 3.101 0.133 0.1086 1.7886 0.2191 + 6663TIP3 H238859 3.724 3.059 0.242 0.0954 -0.6757 -0.6356 + 6664TIP3 OH238860 3.692 6.349 0.955 -0.1558 0.0051 0.2790 + 6664TIP3 H138861 3.640 6.428 0.971 -0.1676 0.4363 -1.6213 + 6664TIP3 H238862 3.758 6.377 0.891 0.2672 -1.3626 0.0926 + 6665TIP3 OH238863 4.458 5.702 7.854 -0.7892 0.2496 0.2601 + 6665TIP3 H138864 4.388 5.662 7.907 -1.0104 -2.5433 -1.9038 + 6665TIP3 H238865 4.528 5.636 7.854 0.5038 1.5682 -0.3415 + 6666TIP3 OH238866 1.510 2.730 0.512 -0.4042 0.1161 -0.8246 + 6666TIP3 H138867 1.583 2.789 0.532 -1.4201 1.2010 -0.2474 + 6666TIP3 H238868 1.452 2.738 0.587 -0.5437 -1.6897 -0.6995 + 6667TIP3 OH238869 2.073 0.632 7.844 0.2346 -0.0692 -0.7717 + 6667TIP3 H138870 2.096 0.549 7.885 1.5344 0.8890 0.5421 + 6667TIP3 H238871 2.145 0.649 7.783 -0.8027 -0.6163 -2.2104 + 6668TIP3 OH238872 0.120 6.291 7.129 0.1116 -0.5936 0.6463 + 6668TIP3 H138873 0.125 6.242 7.047 -1.3592 0.3872 -0.0765 + 6668TIP3 H238874 0.208 6.325 7.143 0.9977 -2.7520 0.7752 + 6669TIP3 OH238875 3.109 3.561 6.240 0.2407 -0.1522 -0.0851 + 6669TIP3 H138876 3.071 3.536 6.156 0.9119 0.2704 -0.5214 + 6669TIP3 H238877 3.090 3.487 6.298 -0.8167 -0.1536 -0.4151 + 6670TIP3 OH238878 2.313 5.961 7.919 -0.1067 0.2042 -0.1040 + 6670TIP3 H138879 2.368 6.038 7.935 -0.3938 -0.0897 2.8505 + 6670TIP3 H238880 2.240 5.994 7.866 -0.6950 2.2350 1.8469 + 6671TIP3 OH238881 3.872 2.006 1.909 0.5176 0.3391 0.7843 + 6671TIP3 H138882 3.912 1.958 1.836 1.3408 2.5834 -0.3112 + 6671TIP3 H238883 3.939 2.069 1.935 -0.3269 0.5415 2.5498 + 6672TIP3 OH238884 2.361 2.969 1.651 0.0849 0.0798 -0.1049 + 6672TIP3 H138885 2.322 2.909 1.587 0.1284 0.5422 -0.5753 + 6672TIP3 H238886 2.452 2.978 1.623 -0.3093 1.6369 -1.0357 + 6673TIP3 OH238887 1.117 4.515 1.610 0.3644 -0.4695 -0.0945 + 6673TIP3 H138888 1.180 4.536 1.542 -0.3373 -1.9744 -1.2503 + 6673TIP3 H238889 1.147 4.565 1.686 3.2678 -1.5271 -0.4093 + 6674TIP3 OH238890 1.835 2.190 8.757 -0.3222 0.0267 0.4882 + 6674TIP3 H138891 1.822 2.208 8.850 0.4846 0.4951 0.5204 + 6674TIP3 H238892 1.787 2.109 8.742 -1.7184 0.7356 0.9632 + 6675TIP3 OH238893 5.322 0.829 1.163 -0.7491 -0.2470 0.4531 + 6675TIP3 H138894 5.374 0.761 1.206 0.5812 -0.4492 -1.3354 + 6675TIP3 H238895 5.378 0.859 1.091 -2.3163 1.0006 -0.3004 + 6676TIP3 OH238896 4.431 6.481 0.209 0.2956 -0.7387 -0.2981 + 6676TIP3 H138897 4.476 6.416 0.155 0.7465 -0.9670 0.3534 + 6676TIP3 H238898 4.470 6.565 0.182 0.7607 -0.8863 -0.0849 + 6677TIP3 OH238899 5.191 4.632 1.164 -0.4714 -0.2736 -0.1545 + 6677TIP3 H138900 5.235 4.551 1.190 -0.2115 -0.4982 -1.2483 + 6677TIP3 H238901 5.263 4.691 1.141 -0.4381 1.4139 3.5696 + 6678TIP3 OH238902 3.165 0.388 1.769 0.1788 -0.2129 0.3712 + 6678TIP3 H138903 3.176 0.483 1.775 0.3826 -0.2772 1.1444 + 6678TIP3 H238904 3.073 0.376 1.745 0.4974 0.2060 -1.1807 + 6679TIP3 OH238905 5.811 0.718 0.534 0.1546 0.0111 -0.0608 + 6679TIP3 H138906 5.859 0.638 0.555 0.3745 0.3155 0.5955 + 6679TIP3 H238907 5.876 0.777 0.496 -0.2785 -0.6168 -1.8927 + 6680TIP3 OH238908 3.082 1.193 0.379 -0.8122 0.0104 -0.2511 + 6680TIP3 H138909 3.037 1.118 0.417 0.4715 -0.4092 0.5041 + 6680TIP3 H238910 3.091 1.170 0.286 -1.0175 -0.4727 -0.1569 + 6681TIP3 OH238911 1.312 0.773 9.298 1.1516 0.3481 -0.2416 + 6681TIP3 H138912 1.238 0.714 9.284 0.6987 1.0477 -0.9065 + 6681TIP3 H238913 1.325 0.816 9.213 3.1595 -0.6754 -0.5020 + 6682TIP3 OH238914 3.176 6.394 9.352 0.0130 0.3285 -0.2964 + 6682TIP3 H138915 3.166 6.363 9.262 -0.6560 0.1125 -0.1580 + 6682TIP3 H238916 3.268 6.378 9.373 -0.0563 -0.5333 -0.6104 + 6683TIP3 OH238917 4.395 1.987 2.624 0.3328 -0.3413 0.0489 + 6683TIP3 H138918 4.364 2.029 2.704 1.0916 0.8924 -0.2676 + 6683TIP3 H238919 4.316 1.968 2.573 -0.0274 2.8596 -0.8181 + 6684TIP3 OH238920 0.637 0.200 8.941 -0.3318 -0.3675 -0.6247 + 6684TIP3 H138921 0.565 0.202 9.004 -1.1525 -0.3278 -1.5372 + 6684TIP3 H238922 0.643 0.109 8.913 0.7636 -0.6068 0.3007 + 6685TIP3 OH238923 6.138 1.165 1.571 0.2981 0.6290 -0.1858 + 6685TIP3 H138924 6.228 1.177 1.539 -0.2924 0.9453 -1.8644 + 6685TIP3 H238925 6.093 1.121 1.499 -0.5307 -0.9803 1.2505 + 6686TIP3 OH238926 2.970 1.101 9.066 0.1458 0.3246 0.3776 + 6686TIP3 H138927 3.012 1.085 8.981 -0.4247 -0.3966 0.2240 + 6686TIP3 H238928 2.880 1.125 9.044 0.2302 1.0096 0.7480 + 6687TIP3 OH238929 5.881 5.214 6.980 -0.0234 0.0664 0.4732 + 6687TIP3 H138930 5.844 5.214 6.892 0.7632 -2.1881 0.0829 + 6687TIP3 H238931 5.914 5.303 6.993 0.9520 0.1328 -1.9980 + 6688TIP3 OH238932 0.328 0.052 1.457 -0.1328 0.2073 0.0697 + 6688TIP3 H138933 0.316 -0.038 1.427 -2.4466 0.2183 0.7973 + 6688TIP3 H238934 0.254 0.068 1.515 0.6384 2.3594 0.5466 + 6689TIP3 OH238935 2.983 0.062 1.676 0.6755 -0.4715 0.0923 + 6689TIP3 H138936 2.962 -0.022 1.635 1.1593 -0.3733 -0.3688 + 6689TIP3 H238937 2.920 0.070 1.748 -1.5601 0.2833 -1.8297 + 6690TIP3 OH238938 0.755 4.141 8.801 0.2567 -0.3016 -0.2418 + 6690TIP3 H138939 0.685 4.080 8.776 0.3714 -0.6035 0.1673 + 6690TIP3 H238940 0.826 4.085 8.831 1.1365 -0.0598 -1.7446 + 6691TIP3 OH238941 5.101 5.018 7.765 -0.0296 0.1020 -0.0810 + 6691TIP3 H138942 5.095 5.085 7.833 -1.3598 0.8210 -0.8718 + 6691TIP3 H238943 5.035 5.043 7.701 -0.8124 -2.1466 -0.2407 + 6692TIP3 OH238944 0.369 6.503 0.692 -0.1649 0.3010 -0.2211 + 6692TIP3 H138945 0.447 6.555 0.673 0.7129 -0.6378 0.6914 + 6692TIP3 H238946 0.348 6.525 0.783 -0.0553 -0.5730 0.0235 + 6693TIP3 OH238947 3.425 0.859 7.699 0.3060 -0.2584 0.2167 + 6693TIP3 H138948 3.396 0.940 7.742 -0.9850 -1.1825 1.1655 + 6693TIP3 H238949 3.513 0.879 7.668 -0.0302 1.5583 0.2988 + 6694TIP3 OH238950 3.784 1.903 7.001 0.5320 0.2296 0.3382 + 6694TIP3 H138951 3.710 1.849 7.029 -0.6793 1.5290 -0.2006 + 6694TIP3 H238952 3.744 1.987 6.976 1.9431 0.3242 -1.8800 + 6695TIP3 OH238953 6.128 0.562 1.523 0.3076 0.2984 0.4559 + 6695TIP3 H138954 6.078 0.589 1.447 0.5211 1.3918 0.6914 + 6695TIP3 H238955 6.095 0.616 1.595 0.7448 -0.0711 0.9502 + 6696TIP3 OH238956 2.807 2.333 9.053 -0.1644 -0.0074 0.8747 + 6696TIP3 H138957 2.844 2.278 8.984 -1.7399 -1.6561 1.2385 + 6696TIP3 H238958 2.875 2.397 9.072 -0.2118 1.5942 -3.2776 + 6697TIP3 OH238959 0.651 1.037 2.073 -0.3443 0.5118 0.2055 + 6697TIP3 H138960 0.660 1.131 2.057 -0.1508 0.4295 -0.1678 + 6697TIP3 H238961 0.740 1.003 2.069 -0.5715 0.0364 -1.4009 + 6698TIP3 OH238962 1.875 5.374 1.545 0.0166 0.0142 -0.3216 + 6698TIP3 H138963 1.951 5.426 1.518 -0.7986 0.6846 -1.4205 + 6698TIP3 H238964 1.832 5.428 1.612 0.8388 -0.6567 0.7727 + 6699TIP3 OH238965 4.814 3.393 1.120 -0.5648 0.3482 0.0205 + 6699TIP3 H138966 4.828 3.483 1.090 -0.3212 0.2655 -0.1149 + 6699TIP3 H238967 4.901 3.354 1.121 -0.8266 -0.2878 -1.1871 + 6700TIP3 OH238968 5.761 0.734 0.911 -0.5953 0.2914 0.1497 + 6700TIP3 H138969 5.739 0.791 0.837 1.2149 2.2122 0.9800 + 6700TIP3 H238970 5.813 0.664 0.872 -1.9400 -0.2623 -0.7367 + 6701TIP3 OH238971 0.975 4.376 3.156 -0.0768 -0.0057 0.0046 + 6701TIP3 H138972 0.989 4.468 3.180 -0.3883 -0.2459 1.1605 + 6701TIP3 H238973 0.881 4.363 3.167 0.3407 -1.3229 3.2714 + 6702TIP3 OH238974 0.741 5.754 9.145 0.3139 -0.0147 -0.4804 + 6702TIP3 H138975 0.781 5.804 9.216 -0.5720 -0.4941 0.3921 + 6702TIP3 H238976 0.732 5.816 9.073 0.9111 0.5765 -0.0550 + 6703TIP3 OH238977 4.485 6.115 8.855 0.4157 -0.2481 -0.1537 + 6703TIP3 H138978 4.509 6.088 8.943 1.9846 2.0864 0.2209 + 6703TIP3 H238979 4.424 6.188 8.868 -0.1758 -0.5625 -1.0296 + 6704TIP3 OH238980 5.364 0.931 8.013 0.3145 0.0840 0.5830 + 6704TIP3 H138981 5.319 0.985 7.949 0.2472 0.1537 0.6882 + 6704TIP3 H238982 5.328 0.843 8.000 -0.3214 0.2612 1.0971 + 6705TIP3 OH238983 2.027 6.268 8.059 -0.2045 0.1628 -0.3964 + 6705TIP3 H138984 2.118 6.285 8.086 -0.2731 0.8194 -0.5630 + 6705TIP3 H238985 2.014 6.324 7.983 -1.3630 1.5775 0.7883 + 6706TIP3 OH238986 5.682 3.414 0.407 0.2775 0.6934 -0.0747 + 6706TIP3 H138987 5.641 3.458 0.332 2.3047 -0.1064 -1.7464 + 6706TIP3 H238988 5.717 3.486 0.461 1.0416 1.2470 -1.2694 + 6707TIP3 OH238989 5.820 4.897 1.379 0.6207 0.2412 0.7589 + 6707TIP3 H138990 5.834 4.991 1.366 -0.5641 0.4982 1.2119 + 6707TIP3 H238991 5.834 4.883 1.472 -1.0068 0.3284 1.0446 + 6708TIP3 OH238992 2.241 3.754 8.540 -0.0231 0.7983 0.2465 + 6708TIP3 H138993 2.210 3.798 8.461 1.7392 1.3090 -0.2062 + 6708TIP3 H238994 2.253 3.663 8.514 3.0913 1.4213 -0.9637 + 6709TIP3 OH238995 0.642 4.591 8.938 0.7826 -0.1583 0.0623 + 6709TIP3 H138996 0.666 4.673 8.980 0.4051 -0.8706 1.7572 + 6709TIP3 H238997 0.660 4.605 8.845 2.3877 1.2252 0.5449 + 6710TIP3 OH238998 1.474 1.285 9.396 0.4749 0.1304 -0.5583 + 6710TIP3 H138999 1.528 1.291 9.475 0.1095 -0.4904 -0.2526 + 6710TIP3 H239000 1.441 1.195 9.397 -0.9404 0.6318 -0.4919 + 6711TIP3 OH239001 4.913 3.233 9.042 0.2358 0.3496 0.2248 + 6711TIP3 H139002 4.955 3.192 9.117 -1.6117 -0.3067 0.9617 + 6711TIP3 H239003 4.969 3.309 9.022 1.3945 -0.1184 1.5157 + 6712TIP3 OH239004 2.472 2.081 8.982 0.5530 -0.1515 -0.0617 + 6712TIP3 H139005 2.411 2.102 9.052 -0.3235 1.4367 -1.2329 + 6712TIP3 H239006 2.545 2.143 8.993 0.2299 0.3718 -0.7310 + 6713TIP3 OH239007 6.567 0.696 2.047 -0.0001 0.0704 -0.2057 + 6713TIP3 H139008 6.476 0.724 2.044 0.1334 0.4996 -0.2759 + 6713TIP3 H239009 6.609 0.744 1.976 0.5501 0.8268 0.6140 + 6714TIP3 OH239010 0.608 3.569 2.783 -0.2193 0.0050 -0.0280 + 6714TIP3 H139011 0.686 3.585 2.836 -1.3901 -0.6265 2.0063 + 6714TIP3 H239012 0.548 3.640 2.808 0.2871 1.6486 -2.9926 + 6715TIP3 OH239013 6.612 3.463 0.625 0.1679 -0.4268 -0.2365 + 6715TIP3 H139014 6.639 3.438 0.713 0.9505 -0.3342 -0.4456 + 6715TIP3 H239015 6.674 3.531 0.599 -0.7612 0.3857 -0.4188 + 6716TIP3 OH239016 3.297 1.816 8.572 0.4992 0.2698 0.0639 + 6716TIP3 H139017 3.293 1.778 8.484 0.7621 0.9451 -0.2446 + 6716TIP3 H239018 3.215 1.865 8.581 0.9405 1.0779 -0.2190 + 6717TIP3 OH239019 5.753 1.594 2.284 -0.4234 0.4305 -0.5235 + 6717TIP3 H139020 5.798 1.679 2.287 0.3192 0.1427 -2.1435 + 6717TIP3 H239021 5.812 1.534 2.328 -0.9250 0.7273 0.5781 + 6718TIP3 OH239022 3.094 1.503 3.038 0.4096 0.4121 0.1974 + 6718TIP3 H139023 3.012 1.455 3.034 0.7529 -0.2335 0.7166 + 6718TIP3 H239024 3.102 1.530 3.129 0.9300 0.1908 0.2206 + 6719TIP3 OH239025 4.192 1.842 2.936 0.9167 -0.1780 0.2902 + 6719TIP3 H139026 4.206 1.926 2.891 -0.4125 0.0045 0.1744 + 6719TIP3 H239027 4.229 1.777 2.876 -1.6880 -0.0408 -1.6325 + 6720TIP3 OH239028 5.004 6.399 2.486 -0.1947 -0.2773 -0.3174 + 6720TIP3 H139029 4.926 6.452 2.504 0.8244 0.5449 1.9655 + 6720TIP3 H239030 5.043 6.383 2.572 0.2759 -3.6771 -1.0129 + 6721TIP3 OH239031 4.224 0.474 9.091 -0.0660 -0.4725 0.1439 + 6721TIP3 H139032 4.235 0.501 9.182 -0.6287 -1.7903 0.6236 + 6721TIP3 H239033 4.247 0.552 9.040 1.0319 0.0435 1.3731 + 6722TIP3 OH239034 5.373 5.356 9.242 -1.1818 0.4831 0.1039 + 6722TIP3 H139035 5.305 5.411 9.202 -2.6483 -1.3320 -0.0420 + 6722TIP3 H239036 5.358 5.365 9.336 1.5624 3.8705 0.4286 + 6723TIP3 OH239037 2.383 0.628 7.763 0.4586 -0.1728 0.2069 + 6723TIP3 H139038 2.461 0.649 7.713 -1.4171 2.1794 -2.0222 + 6723TIP3 H239039 2.393 0.677 7.845 1.2501 0.1981 -0.1040 + 6724TIP3 OH239040 1.107 1.914 9.062 -0.3413 0.0990 0.5260 + 6724TIP3 H139041 1.112 1.842 9.000 0.3092 0.5563 0.0280 + 6724TIP3 H239042 1.134 1.876 9.146 -1.5765 -0.6072 0.6166 + 6725TIP3 OH239043 3.137 0.639 1.788 1.0654 -0.1399 0.9475 + 6725TIP3 H139044 3.192 0.702 1.740 2.0470 -0.8434 1.1113 + 6725TIP3 H239045 3.064 0.691 1.820 -1.0765 -0.0044 -3.3944 + 6726TIP3 OH239046 5.994 3.584 2.882 -0.1043 0.4367 -0.0662 + 6726TIP3 H139047 5.906 3.565 2.915 -0.2058 0.5904 -0.2466 + 6726TIP3 H239048 6.051 3.575 2.958 -0.0908 -1.0376 -0.2224 + 6727TIP3 OH239049 6.214 2.952 0.586 0.6653 0.3218 0.1336 + 6727TIP3 H139050 6.181 3.037 0.559 0.1761 0.3086 0.6647 + 6727TIP3 H239051 6.310 2.961 0.583 0.6284 1.1396 0.9407 + 6728TIP3 OH239052 2.321 5.543 1.695 -0.1459 -0.1999 -1.0034 + 6728TIP3 H139053 2.388 5.480 1.668 0.3223 0.4378 -1.3536 + 6728TIP3 H239054 2.242 5.515 1.650 0.1893 -0.2265 -1.5826 + 6729TIP3 OH239055 5.033 1.276 3.210 -0.0955 0.3569 0.0785 + 6729TIP3 H139056 5.091 1.339 3.252 0.1657 -0.6588 1.3018 + 6729TIP3 H239057 4.955 1.326 3.187 1.3344 1.8228 -1.8954 + 6730TIP3 OH239058 2.992 4.452 7.210 -0.2416 -0.5061 -0.3283 + 6730TIP3 H139059 2.984 4.513 7.136 0.7762 0.2556 0.1620 + 6730TIP3 H239060 2.984 4.508 7.288 4.9809 -0.0854 0.2808 + 6731TIP3 OH239061 4.144 4.531 6.667 -0.2969 -0.2440 -0.1845 + 6731TIP3 H139062 4.151 4.471 6.593 -0.6874 0.0614 -0.4759 + 6731TIP3 H239063 4.112 4.613 6.628 2.7343 1.0297 -0.2311 + 6732TIP3 OH239064 2.410 1.343 9.465 0.4313 -0.3503 0.1501 + 6732TIP3 H139065 2.343 1.346 9.533 0.4119 -0.4674 0.1373 + 6732TIP3 H239066 2.366 1.376 9.387 0.6437 0.3967 0.3461 + 6733TIP3 OH239067 3.208 2.872 8.155 -0.1116 0.2533 0.2237 + 6733TIP3 H139068 3.269 2.801 8.138 0.6740 1.2248 -1.1916 + 6733TIP3 H239069 3.126 2.828 8.178 0.5095 -1.0903 -0.0627 + 6734TIP3 OH239070 5.826 3.420 9.484 0.3497 -0.0027 0.7084 + 6734TIP3 H139071 5.859 3.449 9.569 0.0991 -1.5980 1.3946 + 6734TIP3 H239072 5.733 3.444 9.485 -0.4381 -2.7379 2.2561 + 6735TIP3 OH239073 1.462 2.934 3.304 0.2654 0.6194 0.4771 + 6735TIP3 H139074 1.442 2.914 3.395 -0.5657 2.3157 0.7106 + 6735TIP3 H239075 1.380 2.918 3.257 0.9250 -1.1289 -0.1825 + 6736TIP3 OH239076 1.453 0.650 2.556 -0.4054 -0.1310 0.8734 + 6736TIP3 H139077 1.527 0.652 2.616 -0.9850 -0.1107 1.6109 + 6736TIP3 H239078 1.404 0.571 2.580 -0.5961 -0.1695 0.3675 + 6737TIP3 OH239079 0.883 5.013 1.508 0.3800 0.1773 0.4195 + 6737TIP3 H139080 0.938 5.053 1.575 2.7231 0.9775 -1.8055 + 6737TIP3 H239081 0.914 4.923 1.502 -0.4651 -0.1659 0.9994 + 6738TIP3 OH239082 4.598 1.379 8.193 0.1306 0.0450 0.3318 + 6738TIP3 H139083 4.608 1.284 8.187 -1.1862 -0.1915 1.4459 + 6738TIP3 H239084 4.588 1.408 8.102 1.0879 -0.7972 -0.0665 + 6739TIP3 OH239085 2.396 0.989 8.412 -0.0252 0.1560 0.0669 + 6739TIP3 H139086 2.435 1.073 8.436 1.4620 -0.5556 0.2253 + 6739TIP3 H239087 2.344 1.008 8.334 1.2300 1.0208 -0.5955 + 6740TIP3 OH239088 3.744 0.051 8.359 0.6408 -1.0432 -0.3996 + 6740TIP3 H139089 3.681 -0.009 8.400 0.2649 -0.2492 0.2321 + 6740TIP3 H239090 3.828 0.029 8.400 0.0051 0.8883 2.2666 + 6741TIP3 OH239091 0.640 3.089 9.701 -0.2172 0.3680 0.5545 + 6741TIP3 H139092 0.645 3.174 9.657 0.9660 -0.0067 -0.0681 + 6741TIP3 H239093 0.645 3.110 9.794 -1.2884 1.0683 0.4743 + 6742TIP3 OH239094 6.507 3.584 8.034 -0.1850 0.0879 0.6798 + 6742TIP3 H139095 6.420 3.624 8.043 -0.3827 -0.3136 0.5897 + 6742TIP3 H239096 6.489 3.489 8.032 0.2234 0.0202 0.2659 + 6743TIP3 OH239097 0.115 2.446 0.676 -0.4385 -0.1647 0.2939 + 6743TIP3 H139098 0.128 2.376 0.740 -1.0955 1.4939 2.3229 + 6743TIP3 H239099 0.020 2.461 0.676 -0.3158 0.6722 -0.1782 + 6744TIP3 OH239100 1.644 5.633 9.379 0.3289 0.1416 -0.6991 + 6744TIP3 H139101 1.685 5.715 9.409 1.5842 -1.1431 1.3393 + 6744TIP3 H239102 1.553 5.657 9.364 0.7876 2.0569 -0.7594 + 6745TIP3 OH239103 0.248 5.133 8.734 -0.4842 0.2283 -0.1299 + 6745TIP3 H139104 0.273 5.150 8.825 -0.1484 0.4127 -0.2534 + 6745TIP3 H239105 0.191 5.206 8.710 -2.2115 -0.8517 0.5506 + 6746TIP3 OH239106 0.106 1.016 7.930 -0.0826 -0.1664 0.0008 + 6746TIP3 H139107 0.086 0.975 8.014 -0.7046 -0.2144 -0.1679 + 6746TIP3 H239108 0.199 1.039 7.936 -0.4584 1.1949 1.2961 + 6747TIP3 OH239109 5.222 6.430 2.313 -0.6946 -0.3129 -0.9396 + 6747TIP3 H139110 5.235 6.518 2.277 0.1805 -0.2569 -0.5036 + 6747TIP3 H239111 5.150 6.441 2.376 -2.1238 -0.3822 -2.4943 + 6748TIP3 OH239112 0.687 4.386 2.706 -0.7533 0.4571 0.0118 + 6748TIP3 H139113 0.723 4.343 2.629 0.1459 -0.7511 1.0463 + 6748TIP3 H239114 0.760 4.441 2.738 0.7689 -2.7761 2.7030 + 6749TIP3 OH239115 2.049 5.972 7.816 -0.2328 -0.2121 0.4248 + 6749TIP3 H139116 1.982 6.001 7.754 0.0358 0.2741 0.3542 + 6749TIP3 H239117 2.067 5.881 7.791 0.1307 0.0839 -0.4492 + 6750TIP3 OH239118 4.122 1.329 9.004 -0.2053 -0.3994 -0.3657 + 6750TIP3 H139119 4.080 1.252 8.966 -2.1013 0.6465 -0.5668 + 6750TIP3 H239120 4.105 1.399 8.940 -0.4472 0.6358 0.7795 + 6751TIP3 OH239121 0.850 6.293 8.033 0.2814 0.2242 -0.1633 + 6751TIP3 H139122 0.928 6.346 8.053 0.6143 -0.3859 0.1802 + 6751TIP3 H239123 0.869 6.253 7.948 0.5958 -0.3863 0.1907 + 6752TIP3 OH239124 3.657 2.977 6.481 0.4097 -0.6600 0.0960 + 6752TIP3 H139125 3.690 2.928 6.555 2.5662 -0.2270 -0.5102 + 6752TIP3 H239126 3.591 3.036 6.518 2.3470 0.4802 1.9638 + 6753TIP3 OH239127 4.301 4.954 9.617 0.0716 -0.3992 -0.4165 + 6753TIP3 H139128 4.251 4.929 9.540 0.2025 1.7540 -1.2880 + 6753TIP3 H239129 4.237 4.994 9.676 0.6162 2.4622 -1.5805 + 6754TIP3 OH239130 1.058 6.341 9.159 -0.1247 0.2686 -0.2624 + 6754TIP3 H139131 1.000 6.333 9.235 -0.9874 -0.3971 -0.9654 + 6754TIP3 H239132 1.131 6.395 9.190 0.3830 -1.3004 1.5241 + 6755TIP3 OH239133 3.802 3.236 7.667 0.4018 0.0001 -0.1006 + 6755TIP3 H139134 3.823 3.164 7.608 0.6936 0.0537 -0.0651 + 6755TIP3 H239135 3.878 3.294 7.662 -0.5710 1.2395 -1.5232 + 6756TIP3 OH239136 3.641 5.563 1.350 -0.3168 0.4120 0.2497 + 6756TIP3 H139137 3.633 5.469 1.338 0.4245 -0.3460 4.1975 + 6756TIP3 H239138 3.697 5.593 1.279 2.2087 -2.7311 0.7352 + 6757TIP3 OH239139 2.590 0.809 8.238 -0.3843 -0.3343 -0.4651 + 6757TIP3 H139140 2.666 0.751 8.244 0.1626 0.3189 -0.8976 + 6757TIP3 H239141 2.599 0.870 8.310 -0.9625 -0.7764 -0.0073 + 6758TIP3 OH239142 5.874 2.036 0.840 -0.0175 -0.1460 0.0254 + 6758TIP3 H139143 5.860 2.029 0.745 0.7115 -2.0351 0.0229 + 6758TIP3 H239144 5.970 2.034 0.850 -0.1111 -1.9971 0.8979 + 6759TIP3 OH239145 1.147 5.232 7.187 0.4411 -0.2537 -0.5298 + 6759TIP3 H139146 1.202 5.231 7.109 3.3643 0.6333 1.3697 + 6759TIP3 H239147 1.078 5.295 7.167 2.8436 2.2589 -1.3699 + 6760TIP3 OH239148 5.196 2.031 1.110 -0.3440 -0.4360 -0.3815 + 6760TIP3 H139149 5.145 2.092 1.057 -0.4177 -2.2982 -2.5945 + 6760TIP3 H239150 5.287 2.060 1.100 -0.3924 -0.5696 -1.3034 + 6761TIP3 OH239151 3.661 6.647 2.278 0.6143 -0.2047 -0.2150 + 6761TIP3 H139152 3.695 6.561 2.256 0.1788 -0.6419 0.7579 + 6761TIP3 H239153 3.594 6.630 2.344 0.6412 0.8928 0.1155 + 6762TIP3 OH239154 2.232 1.766 2.066 -0.4291 0.2750 0.1805 + 6762TIP3 H139155 2.220 1.673 2.047 -3.6132 0.5796 0.1033 + 6762TIP3 H239156 2.312 1.791 2.020 0.8515 -2.5251 0.7384 + 6763TIP3 OH239157 3.583 1.525 3.048 0.3741 1.2220 0.3807 + 6763TIP3 H139158 3.494 1.494 3.029 0.0640 2.4553 -0.3456 + 6763TIP3 H239159 3.632 1.447 3.072 -0.9955 0.5638 1.1315 + 6764TIP3 OH239160 4.174 1.262 9.553 -0.1836 0.0256 0.3606 + 6764TIP3 H139161 4.169 1.233 9.462 -0.0331 -1.2793 0.7413 + 6764TIP3 H239162 4.133 1.348 9.554 1.1078 0.6971 -1.1960 + 6765TIP3 OH239163 3.249 4.045 9.725 0.3510 -0.2265 -0.1444 + 6765TIP3 H139164 3.195 4.024 9.801 -0.3793 1.0359 -0.2867 + 6765TIP3 H239165 3.190 4.035 9.651 1.5551 -3.4458 -0.8565 + 6766TIP3 OH239166 2.425 6.334 2.307 0.0177 0.0782 0.2063 + 6766TIP3 H139167 2.439 6.253 2.357 -0.2675 0.2858 0.6340 + 6766TIP3 H239168 2.370 6.388 2.364 1.3160 1.1288 0.5115 + 6767TIP3 OH239169 0.479 2.857 9.618 -0.3599 1.2154 0.4929 + 6767TIP3 H139170 0.474 2.941 9.664 -0.5129 1.3604 0.2109 + 6767TIP3 H239171 0.405 2.858 9.558 0.1118 1.2208 -0.0936 + 6768TIP3 OH239172 0.947 4.082 7.775 0.3477 0.1100 0.0692 + 6768TIP3 H139173 0.988 4.149 7.830 1.4555 0.9240 -1.6879 + 6768TIP3 H239174 0.914 4.018 7.838 2.2920 0.5743 1.6695 + 6769TIP3 OH239175 2.979 0.091 7.368 -0.0540 0.1225 0.0793 + 6769TIP3 H139176 2.943 0.177 7.387 -0.9292 -0.0636 -0.6684 + 6769TIP3 H239177 3.054 0.109 7.310 -0.5837 0.3601 -0.5503 + 6770TIP3 OH239178 3.083 4.821 7.134 -0.2493 -0.1013 -0.2730 + 6770TIP3 H139179 3.162 4.849 7.090 -1.1383 -0.0103 -1.8764 + 6770TIP3 H239180 3.032 4.777 7.067 -0.1958 -3.0450 1.4595 + 6771TIP3 OH239181 1.712 2.498 8.392 -0.2809 0.7363 0.1260 + 6771TIP3 H139182 1.625 2.534 8.411 -0.4274 0.0882 0.7443 + 6771TIP3 H239183 1.758 2.502 8.476 0.1316 0.6491 -0.0924 + 6772TIP3 OH239184 6.532 6.637 9.706 -0.2558 0.5039 0.8075 + 6772TIP3 H139185 6.519 6.696 9.631 -0.3465 3.3577 2.9305 + 6772TIP3 H239186 6.574 6.691 9.773 -1.1824 -1.6043 3.2579 + 6773TIP3 OH239187 2.035 1.703 0.045 0.1342 -0.1537 -0.0027 + 6773TIP3 H139188 2.099 1.632 0.051 0.7300 0.4667 1.3880 + 6773TIP3 H239189 2.052 1.757 0.122 -0.9745 0.9485 -0.5028 + 6774TIP3 OH239190 5.769 5.237 0.504 0.2022 -0.6088 -0.0328 + 6774TIP3 H139191 5.689 5.290 0.508 -0.0508 -0.8702 -1.2932 + 6774TIP3 H239192 5.743 5.151 0.535 0.1462 -0.5473 0.0966 + 6775TIP3 OH239193 4.187 4.244 0.675 0.0053 0.1683 0.1692 + 6775TIP3 H139194 4.184 4.337 0.699 -0.1413 0.0023 0.8121 + 6775TIP3 H239195 4.134 4.238 0.596 1.9977 1.0451 -1.3137 + 6776TIP3 OH239196 4.571 5.355 0.615 -0.3301 -0.0621 0.0800 + 6776TIP3 H139197 4.489 5.311 0.592 -0.7681 1.3102 -1.1610 + 6776TIP3 H239198 4.551 5.449 0.608 0.1209 0.5237 4.0966 + 6777TIP3 OH239199 1.145 2.250 8.633 0.2851 0.1374 -0.1850 + 6777TIP3 H139200 1.096 2.179 8.675 0.9163 0.0493 0.4150 + 6777TIP3 H239201 1.151 2.224 8.541 -2.5555 1.1057 -0.7630 + 6778TIP3 OH239202 4.084 4.863 9.950 0.3303 -0.4219 0.0858 + 6778TIP3 H139203 4.061 4.956 9.956 -0.4333 -0.6551 1.0947 + 6778TIP3 H239204 4.002 4.819 9.928 0.0361 -1.1036 2.2330 + 6779TIP3 OH239205 5.642 4.166 8.824 -0.3053 0.2469 0.5573 + 6779TIP3 H139206 5.555 4.190 8.792 0.1061 1.0507 0.0244 + 6779TIP3 H239207 5.636 4.072 8.841 -1.7914 0.5757 2.1596 + 6780TIP3 OH239208 1.866 5.683 7.346 -0.1788 0.0423 -0.4560 + 6780TIP3 H139209 1.949 5.667 7.390 -0.8165 0.5298 0.9774 + 6780TIP3 H239210 1.860 5.614 7.280 1.3804 0.0395 -0.6423 + 6781TIP3 OH239211 4.673 1.797 9.464 0.0599 -0.3624 -0.3608 + 6781TIP3 H139212 4.595 1.766 9.508 -0.2822 -1.3273 -1.6042 + 6781TIP3 H239213 4.665 1.765 9.374 -0.2505 3.1452 -1.7511 + 6782TIP3 OH239214 0.129 6.488 1.832 0.3463 -0.5142 -0.2789 + 6782TIP3 H139215 0.160 6.530 1.912 -1.6345 1.2330 -0.3339 + 6782TIP3 H239216 0.046 6.448 1.857 -0.9010 1.0708 -1.6624 + 6783TIP3 OH239217 3.680 5.870 7.668 0.2439 0.0169 0.0579 + 6783TIP3 H139218 3.680 5.945 7.608 -0.1932 1.4698 1.7778 + 6783TIP3 H239219 3.616 5.893 7.736 0.7749 -1.5029 1.1420 + 6784TIP3 OH239220 3.149 1.863 8.877 0.0076 0.1480 -0.1935 + 6784TIP3 H139221 3.100 1.781 8.865 0.4178 -0.0991 -0.1776 + 6784TIP3 H239222 3.116 1.920 8.807 0.1861 -0.2524 -0.6137 + 6785TIP3 OH239223 5.987 3.526 0.988 0.2458 -0.1106 -0.0627 + 6785TIP3 H139224 6.014 3.445 0.944 -0.0272 -1.6349 2.3540 + 6785TIP3 H239225 6.036 3.595 0.945 1.2866 -1.7011 -1.5508 + 6786TIP3 OH239226 4.396 2.274 7.348 -0.6942 -0.3603 0.1609 + 6786TIP3 H139227 4.354 2.238 7.269 -0.4491 -0.1812 -0.0531 + 6786TIP3 H239228 4.452 2.344 7.315 0.4050 -1.1190 0.3425 + 6787TIP3 OH239229 3.085 4.203 6.877 0.4427 -0.1351 -1.0193 + 6787TIP3 H139230 3.150 4.190 6.807 0.6801 0.7281 -0.9731 + 6787TIP3 H239231 3.044 4.117 6.888 -0.1188 -0.1211 -2.7271 + 6788TIP3 OH239232 3.964 3.873 9.533 -0.1934 -0.2386 0.0082 + 6788TIP3 H139233 4.014 3.820 9.595 1.4540 1.0515 -0.1590 + 6788TIP3 H239234 3.876 3.878 9.571 0.5999 0.0145 1.9254 + 6789TIP3 OH239235 6.166 2.427 2.667 0.3175 -0.5064 -0.1238 + 6789TIP3 H139236 6.094 2.372 2.634 0.4406 0.0754 -1.4290 + 6789TIP3 H239237 6.241 2.368 2.670 0.1746 -0.7051 -0.3873 + 6790TIP3 OH239238 1.178 4.910 2.308 -0.2041 -0.5237 -0.1534 + 6790TIP3 H139239 1.130 4.857 2.244 0.5009 -1.3197 -0.0379 + 6790TIP3 H239240 1.210 4.847 2.372 -2.3117 0.3902 1.9697 + 6791TIP3 OH239241 4.726 4.785 7.300 0.0689 -1.0603 -0.2867 + 6791TIP3 H139242 4.687 4.777 7.213 -1.3078 0.7502 0.0973 + 6791TIP3 H239243 4.698 4.872 7.331 -0.2992 -2.0245 2.3541 + 6792TIP3 OH239244 5.004 5.092 8.832 -0.0232 0.0097 0.6871 + 6792TIP3 H139245 5.066 5.065 8.899 0.5326 0.5447 0.3871 + 6792TIP3 H239246 4.925 5.116 8.881 0.1659 -0.1980 1.0991 + 6793TIP3 OH239247 2.624 6.379 6.948 0.1427 0.3769 -0.3393 + 6793TIP3 H139248 2.699 6.344 6.902 -1.0388 -0.2672 -1.8623 + 6793TIP3 H239249 2.652 6.386 7.039 0.8311 -3.5914 -0.0901 + 6794TIP3 OH239250 3.821 5.473 1.594 -0.0975 0.1575 0.2743 + 6794TIP3 H139251 3.834 5.393 1.644 -1.8764 -0.7403 -0.6007 + 6794TIP3 H239252 3.750 5.519 1.638 0.3912 0.8970 0.3231 + 6795TIP3 OH239253 6.446 2.655 9.134 -0.1728 -0.1419 0.2893 + 6795TIP3 H139254 6.530 2.638 9.090 0.3990 1.4130 0.7314 + 6795TIP3 H239255 6.389 2.585 9.102 1.4198 -1.5793 0.3901 + 6796TIP3 OH239256 4.834 6.144 1.443 -0.1923 0.0137 0.8955 + 6796TIP3 H139257 4.793 6.229 1.461 -0.5100 -0.0401 0.4357 + 6796TIP3 H239258 4.877 6.121 1.525 0.4870 0.9460 0.8201 + 6797TIP3 OH239259 6.504 2.513 1.526 0.1143 -0.1484 0.2418 + 6797TIP3 H139260 6.530 2.598 1.492 0.3424 0.6199 2.2317 + 6797TIP3 H239261 6.409 2.519 1.538 0.2794 0.2109 1.3925 + 6798TIP3 OH239262 0.733 5.506 9.045 0.2126 0.3251 0.5437 + 6798TIP3 H139263 0.772 5.547 8.968 -0.8177 0.7342 0.2145 + 6798TIP3 H239264 0.727 5.577 9.109 -0.4597 0.4055 0.4013 + 6799TIP3 OH239265 6.543 1.428 7.453 -0.0673 0.5400 0.3499 + 6799TIP3 H139266 6.611 1.445 7.388 1.3697 -0.5618 1.4896 + 6799TIP3 H239267 6.472 1.488 7.430 0.8024 0.9149 -1.5811 + 6800TIP3 OH239268 4.462 2.112 0.372 0.3700 0.2803 0.0242 + 6800TIP3 H139269 4.507 2.034 0.402 1.9949 0.4210 -1.8446 + 6800TIP3 H239270 4.443 2.161 0.452 2.9121 -0.1572 0.9868 + 6801TIP3 OH239271 6.036 5.939 7.493 -0.0850 0.6712 1.4971 + 6801TIP3 H139272 6.132 5.944 7.494 -0.1413 3.3637 0.6574 + 6801TIP3 H239273 6.013 5.923 7.585 1.1316 0.2173 1.7497 + 6802TIP3 OH239274 6.562 3.907 0.144 -0.1164 -0.6248 -0.2772 + 6802TIP3 H139275 6.470 3.908 0.173 -0.3318 -1.9540 -0.8466 + 6802TIP3 H239276 6.585 3.815 0.140 1.2919 -0.3025 -0.0681 + 6803TIP3 OH239277 3.340 5.723 9.587 -0.2062 0.0042 -0.0621 + 6803TIP3 H139278 3.313 5.636 9.559 1.0684 -0.2413 -0.6409 + 6803TIP3 H239279 3.324 5.779 9.511 1.9794 -0.3956 -0.8988 + 6804TIP3 OH239280 1.433 2.333 1.746 0.3946 -0.2399 -0.6532 + 6804TIP3 H139281 1.344 2.298 1.755 0.7557 -1.0119 -0.0145 + 6804TIP3 H239282 1.472 2.322 1.832 1.3186 -0.4668 -1.0932 + 6805TIP3 OH239283 4.836 6.625 2.009 -0.3284 0.4764 -0.1770 + 6805TIP3 H139284 4.901 6.558 2.030 -0.4004 -0.0119 -1.4190 + 6805TIP3 H239285 4.775 6.624 2.082 0.9941 0.8755 0.9757 + 6806TIP3 OH239286 4.711 2.095 2.963 -0.1011 0.2755 -0.3367 + 6806TIP3 H139287 4.701 2.189 2.976 -1.0244 0.0384 1.0338 + 6806TIP3 H239288 4.800 2.076 2.992 0.7934 0.9642 -2.4692 + 6807TIP3 OH239289 3.275 0.611 1.095 0.1362 -0.1073 0.8215 + 6807TIP3 H139290 3.340 0.645 1.156 0.1265 0.8508 0.3220 + 6807TIP3 H239291 3.288 0.516 1.097 1.9610 0.0853 0.2878 + 6808TIP3 OH239292 4.455 1.778 1.328 -0.0898 0.5203 -0.3202 + 6808TIP3 H139293 4.458 1.691 1.370 0.7005 0.5061 -0.3900 + 6808TIP3 H239294 4.540 1.817 1.349 -1.3137 2.2847 1.8342 + 6809TIP3 OH239295 0.111 3.953 0.238 -0.1259 -0.7007 -0.3476 + 6809TIP3 H139296 0.036 3.938 0.180 -0.6398 0.1331 0.0777 + 6809TIP3 H239297 0.137 3.865 0.267 -0.3596 -1.0649 -1.2167 + 6810TIP3 OH239298 1.524 4.001 2.321 0.3224 0.3728 0.1577 + 6810TIP3 H139299 1.533 4.091 2.351 -1.7493 0.6712 0.0865 + 6810TIP3 H239300 1.610 3.977 2.288 0.6745 2.6998 -0.8072 + 6811TIP3 OH239301 4.481 6.352 7.534 0.0508 0.1733 -0.4034 + 6811TIP3 H139302 4.440 6.310 7.458 -0.2079 1.4262 -0.9763 + 6811TIP3 H239303 4.440 6.308 7.609 -0.5931 -0.2446 -0.9780 + 6812TIP3 OH239304 0.195 3.904 8.630 0.4026 0.2907 -0.3113 + 6812TIP3 H139305 0.176 3.969 8.563 -0.2711 0.1307 -0.2903 + 6812TIP3 H239306 0.290 3.893 8.628 0.3469 -0.0890 -1.5914 + 6813TIP3 OH239307 2.529 5.800 8.789 0.3046 -0.1305 -0.6544 + 6813TIP3 H139308 2.548 5.774 8.880 -0.2316 0.2941 -0.4124 + 6813TIP3 H239309 2.465 5.735 8.759 1.1488 -0.7956 -1.0318 + 6814TIP3 OH239310 5.029 4.737 2.577 0.2770 -0.2724 0.2585 + 6814TIP3 H139311 5.036 4.775 2.664 -1.7436 -0.9369 0.7503 + 6814TIP3 H239312 4.998 4.809 2.522 -0.2686 -0.3296 0.4862 + 6815TIP3 OH239313 4.075 1.933 7.612 -0.4577 -0.3655 -0.1650 + 6815TIP3 H139314 4.034 2.020 7.613 -0.7318 -0.4654 -1.3299 + 6815TIP3 H239315 4.155 1.944 7.561 0.2159 -0.5048 0.8429 + 6816TIP3 OH239316 2.547 4.241 0.350 -0.2118 -0.0571 -0.6222 + 6816TIP3 H139317 2.467 4.188 0.351 0.8862 -1.8349 1.4119 + 6816TIP3 H239318 2.517 4.330 0.369 -1.6448 -0.8936 1.4060 + 6817TIP3 OH239319 4.366 6.681 1.864 -0.2954 -0.7189 0.7171 + 6817TIP3 H139320 4.296 6.714 1.808 -0.0964 0.9332 1.3769 + 6817TIP3 H239321 4.364 6.586 1.852 -0.1449 -0.4422 -2.2268 + 6818TIP3 OH239322 4.820 1.721 2.201 0.6761 0.0517 0.4734 + 6818TIP3 H139323 4.876 1.643 2.196 0.8034 -0.1325 3.1122 + 6818TIP3 H239324 4.732 1.685 2.216 0.1537 0.3940 -1.5245 + 6819TIP3 OH239325 6.688 5.055 1.329 0.0402 -0.0900 0.1846 + 6819TIP3 H139326 6.668 5.018 1.243 -0.7702 -1.1993 0.8202 + 6819TIP3 H239327 6.694 4.979 1.387 1.8138 0.5470 0.8969 + 6820TIP3 OH239328 1.409 0.082 6.512 0.0619 0.1268 -0.4819 + 6820TIP3 H139329 1.337 0.074 6.449 1.1994 -0.4632 -1.7544 + 6820TIP3 H239330 1.376 0.144 6.577 -1.2799 0.5201 -1.4746 + 6821TIP3 OH239331 6.099 4.770 0.501 -0.1235 -0.7157 -0.3907 + 6821TIP3 H139332 6.110 4.780 0.595 -0.0758 -1.4352 -0.3200 + 6821TIP3 H239333 6.032 4.703 0.491 1.0335 -1.8442 -0.8752 + 6822TIP3 OH239334 3.360 2.256 9.798 0.0455 -0.5778 0.2468 + 6822TIP3 H139335 3.289 2.251 9.862 0.7773 -1.7239 1.0020 + 6822TIP3 H239336 3.322 2.303 9.723 -1.0986 -0.0345 1.1455 + 6823TIP3 OH239337 3.809 5.119 9.122 -0.1011 0.4767 -0.4042 + 6823TIP3 H139338 3.727 5.122 9.172 0.0785 0.0615 -0.0748 + 6823TIP3 H239339 3.782 5.097 9.033 -0.3975 0.9248 -0.4296 + 6824TIP3 OH239340 3.469 2.684 9.853 -0.3526 -0.0273 -0.2851 + 6824TIP3 H139341 3.375 2.696 9.842 -0.0992 1.1864 -1.4119 + 6824TIP3 H239342 3.498 2.646 9.769 -0.3166 -3.9985 1.3036 + 6825TIP3 OH239343 4.634 3.995 1.793 -0.2704 -0.0373 -0.3489 + 6825TIP3 H139344 4.539 3.997 1.802 -0.1346 0.3915 1.3505 + 6825TIP3 H239345 4.656 4.080 1.756 -0.6479 -0.7387 -2.2646 + 6826TIP3 OH239346 2.856 2.341 0.339 0.7155 1.0587 0.5325 + 6826TIP3 H139347 2.837 2.353 0.432 -0.0288 0.4521 0.4648 + 6826TIP3 H239348 2.823 2.420 0.296 -1.9157 -0.0227 0.3911 + 6827TIP3 OH239349 2.387 4.035 9.916 -0.3444 -0.5528 -0.8837 + 6827TIP3 H139350 2.472 4.055 9.875 -0.0445 -0.1611 -0.1028 + 6827TIP3 H239351 2.410 3.990 9.997 -0.9122 -0.9288 -0.9321 + 6828TIP3 OH239352 4.005 6.485 8.745 0.3065 -0.1264 0.0175 + 6828TIP3 H139353 4.100 6.472 8.744 0.3191 -0.0271 -0.0529 + 6828TIP3 H239354 3.969 6.397 8.759 0.4096 -0.1575 0.0918 + 6829TIP3 OH239355 1.794 1.650 0.524 -0.2365 -0.0997 -0.7056 + 6829TIP3 H139356 1.756 1.669 0.438 -1.4598 0.6618 -0.0373 + 6829TIP3 H239357 1.876 1.606 0.505 1.8734 3.9894 -2.4577 + 6830TIP3 OH239358 1.685 3.946 1.219 0.1852 0.3833 -0.2341 + 6830TIP3 H139359 1.597 3.930 1.251 -0.0969 1.7316 -0.2832 + 6830TIP3 H239360 1.673 3.983 1.132 0.8658 -0.8059 -0.8631 + 6831TIP3 OH239361 0.419 1.862 9.209 -0.2340 -0.1338 0.1644 + 6831TIP3 H139362 0.443 1.846 9.117 0.0994 0.0923 0.2118 + 6831TIP3 H239363 0.475 1.935 9.236 -1.1076 0.5275 0.2186 + 6832TIP3 OH239364 3.212 2.402 1.754 0.3099 -1.0098 -0.0265 + 6832TIP3 H139365 3.227 2.412 1.660 -1.5402 -3.4765 -0.6756 + 6832TIP3 H239366 3.288 2.354 1.786 0.6329 -0.7325 -0.3635 + 6833TIP3 OH239367 5.421 1.914 8.718 0.5422 0.4277 0.0079 + 6833TIP3 H139368 5.450 1.833 8.759 -0.7943 -0.8202 -1.3952 + 6833TIP3 H239369 5.364 1.955 8.782 1.4383 0.4313 0.8267 + 6834TIP3 OH239370 5.998 0.129 9.840 0.3842 -0.0019 0.2022 + 6834TIP3 H139371 6.028 0.117 9.750 0.7459 -0.3256 0.3617 + 6834TIP3 H239372 6.068 0.090 9.894 1.2963 2.2125 0.7297 + 6835TIP3 OH239373 1.001 1.138 7.079 -0.0064 -0.2771 0.2033 + 6835TIP3 H139374 0.957 1.223 7.081 1.0561 0.3319 -1.0166 + 6835TIP3 H239375 0.933 1.075 7.100 -0.6688 0.9147 1.8784 + 6836TIP3 OH239376 6.422 2.833 9.646 -0.1271 -0.4871 0.3099 + 6836TIP3 H139377 6.469 2.879 9.715 2.0807 -0.1087 -1.3550 + 6836TIP3 H239378 6.459 2.745 9.647 0.5669 -0.2279 -0.9325 + 6837TIP3 OH239379 4.480 3.592 2.131 0.0458 0.2130 0.4265 + 6837TIP3 H139380 4.490 3.548 2.047 -2.2393 0.0593 0.1613 + 6837TIP3 H239381 4.530 3.673 2.122 -0.6950 0.5188 -1.3424 + 6838TIP3 OH239382 1.834 1.387 8.524 0.0329 -0.7517 -0.0607 + 6838TIP3 H139383 1.814 1.293 8.521 -2.2288 -0.3133 -1.8495 + 6838TIP3 H239384 1.880 1.404 8.441 -0.5768 -0.0970 -0.2699 + 6839TIP3 OH239385 2.013 2.356 3.326 0.4679 -0.2554 -0.0454 + 6839TIP3 H139386 2.004 2.450 3.337 1.2159 -0.1970 0.0802 + 6839TIP3 H239387 1.957 2.335 3.251 1.1555 0.4501 -0.7780 + 6840TIP3 OH239388 2.244 6.140 7.437 0.0484 0.2274 -0.2607 + 6840TIP3 H139389 2.241 6.236 7.436 3.0185 0.4069 -1.2918 + 6840TIP3 H239390 2.185 6.114 7.366 -0.1276 1.3217 -0.5487 + 6841TIP3 OH239391 5.491 4.555 3.656 -0.3545 0.1593 -0.3607 + 6841TIP3 H139392 5.462 4.481 3.709 -0.7503 0.5508 -0.0238 + 6841TIP3 H239393 5.550 4.603 3.714 -1.4170 1.0349 0.0275 + 6842TIP3 OH239394 0.040 5.092 7.657 -0.4652 0.3468 0.2118 + 6842TIP3 H139395 0.113 5.033 7.636 1.4638 2.5269 0.4091 + 6842TIP3 H239396 0.011 5.125 7.572 -0.6470 0.1651 0.2009 + 6843TIP3 OH239397 4.889 6.433 6.642 -0.1838 0.8327 -0.0312 + 6843TIP3 H139398 4.967 6.403 6.688 -0.1113 0.2508 -0.5180 + 6843TIP3 H239399 4.826 6.362 6.652 -0.9054 1.5932 0.9500 + 6844TIP3 OH239400 2.901 1.211 7.935 -0.4019 0.4085 -0.0270 + 6844TIP3 H139401 2.849 1.139 7.900 -1.3803 1.4637 -0.8089 + 6844TIP3 H239402 2.876 1.217 8.027 0.7754 -1.1661 0.4256 + 6845TIP3 OH239403 1.958 5.642 7.892 0.2885 0.3536 0.0695 + 6845TIP3 H139404 1.977 5.674 7.980 0.5952 1.0809 -0.2564 + 6845TIP3 H239405 2.045 5.629 7.853 0.1492 0.6917 -0.3578 + 6846TIP3 OH239406 5.185 4.596 9.369 0.0760 0.0628 0.3534 + 6846TIP3 H139407 5.256 4.645 9.327 1.1591 0.3667 2.3915 + 6846TIP3 H239408 5.230 4.535 9.429 -1.3203 -1.7469 -0.3330 + 6847TIP3 OH239409 4.373 0.528 2.420 -0.5288 0.1931 0.7224 + 6847TIP3 H139410 4.279 0.511 2.415 -0.7242 1.3813 0.0133 + 6847TIP3 H239411 4.390 0.545 2.513 -1.5415 2.6597 0.5280 + 6848TIP3 OH239412 2.411 2.714 8.900 -0.1674 -0.3128 -0.1256 + 6848TIP3 H139413 2.320 2.725 8.927 -0.3696 0.3487 -1.0350 + 6848TIP3 H239414 2.408 2.645 8.833 -0.0161 -0.2154 -0.2328 + 6849TIP3 OH239415 3.811 3.218 9.640 -0.6966 0.2812 -0.1914 + 6849TIP3 H139416 3.895 3.177 9.620 -0.2135 1.0838 0.1728 + 6849TIP3 H239417 3.776 3.244 9.554 -0.9648 -0.7707 -0.4200 + 6850TIP3 OH239418 5.678 6.279 1.056 -0.0516 0.4469 -0.0850 + 6850TIP3 H139419 5.706 6.341 0.990 -1.4807 -0.6026 -1.7817 + 6850TIP3 H239420 5.746 6.211 1.056 1.1711 1.6030 1.3039 + 6851TIP3 OH239421 1.079 6.143 9.739 -0.3333 -0.0354 0.3162 + 6851TIP3 H139422 1.076 6.077 9.670 2.4689 -0.6614 0.6698 + 6851TIP3 H239423 1.028 6.217 9.704 -0.4278 -0.9803 -1.6623 + 6852TIP3 OH239424 1.132 4.364 1.859 0.2264 0.5928 0.0306 + 6852TIP3 H139425 1.046 4.380 1.897 -0.9038 3.1253 -3.0938 + 6852TIP3 H239426 1.121 4.283 1.808 -0.5819 1.2378 -0.8656 + 6853TIP3 OH239427 0.860 4.712 0.191 -0.3533 0.2783 0.0907 + 6853TIP3 H139428 0.952 4.735 0.185 -0.1643 -0.7862 -1.4229 + 6853TIP3 H239429 0.855 4.621 0.163 -2.0226 0.7126 -1.2219 + 6854TIP3 OH239430 4.199 6.163 1.033 -0.1429 -0.0879 0.0122 + 6854TIP3 H139431 4.183 6.206 1.117 0.2331 1.8440 -0.8453 + 6854TIP3 H239432 4.254 6.088 1.055 0.6763 0.8766 1.4112 + 6855TIP3 OH239433 1.830 4.148 2.349 0.2422 -0.7691 0.0757 + 6855TIP3 H139434 1.765 4.172 2.416 0.1854 0.5398 -0.4048 + 6855TIP3 H239435 1.914 4.167 2.390 0.1793 1.0073 -0.5277 + 6856TIP3 OH239436 4.236 6.527 9.043 -0.0781 -0.2471 0.2624 + 6856TIP3 H139437 4.234 6.495 8.953 -0.5863 -0.0580 0.2010 + 6856TIP3 H239438 4.323 6.566 9.053 0.4296 -1.3376 0.2358 + 6857TIP3 OH239439 1.378 2.214 1.211 -0.1452 0.4188 0.5152 + 6857TIP3 H139440 1.397 2.271 1.285 -1.5245 -0.4009 1.5325 + 6857TIP3 H239441 1.429 2.135 1.228 -0.4434 0.2391 0.5832 + 6858TIP3 OH239442 5.963 5.423 8.957 0.7956 -0.0227 -0.4264 + 6858TIP3 H139443 5.883 5.406 8.907 0.7727 -0.0040 -0.3960 + 6858TIP3 H239444 5.970 5.518 8.959 0.5228 -0.0135 0.0442 + 6859TIP3 OH239445 6.538 3.032 9.779 0.2199 0.2991 0.3285 + 6859TIP3 H139446 6.593 3.101 9.741 2.8029 -1.7659 -0.0370 + 6859TIP3 H239447 6.594 2.992 9.846 -0.4378 -2.4458 -0.6098 + 6860TIP3 OH239448 1.615 6.553 1.300 -0.0595 0.4882 -0.1960 + 6860TIP3 H139449 1.703 6.520 1.322 -0.5042 -0.8259 -0.3124 + 6860TIP3 H239450 1.568 6.476 1.268 -1.1610 1.2509 -0.4593 + 6861TIP3 OH239451 5.908 6.408 9.924 0.2999 0.0533 -0.1901 + 6861TIP3 H139452 5.885 6.315 9.924 0.4399 0.0185 0.1723 + 6861TIP3 H239453 5.952 6.422 10.007 2.0527 -0.0025 -1.0527 + 6862TIP3 OH239454 2.198 3.385 9.312 0.3420 0.0286 0.0868 + 6862TIP3 H139455 2.197 3.373 9.407 -0.7035 -0.7375 -0.0082 + 6862TIP3 H239456 2.209 3.479 9.300 3.9906 -0.1151 0.9110 + 6863TIP3 OH239457 2.132 0.148 7.688 0.0424 0.4663 0.0271 + 6863TIP3 H139458 2.220 0.128 7.655 -1.0100 -2.2093 -1.5437 + 6863TIP3 H239459 2.116 0.081 7.754 -0.7306 1.1224 0.5161 + 6864TIP3 OH239460 4.500 3.011 9.581 -0.4805 0.0715 0.3550 + 6864TIP3 H139461 4.466 2.972 9.501 1.3204 -0.0715 -0.3929 + 6864TIP3 H239462 4.513 2.937 9.641 2.6948 -0.6271 -0.9746 + 6865TIP3 OH239463 5.221 6.262 1.606 -0.0423 0.3619 0.2755 + 6865TIP3 H139464 5.313 6.285 1.590 0.4616 -1.1489 0.7484 + 6865TIP3 H239465 5.171 6.321 1.550 1.2341 1.0309 -0.2046 + 6866TIP3 OH239466 5.111 4.950 1.136 0.3523 -0.2721 0.5139 + 6866TIP3 H139467 5.023 4.949 1.099 0.1162 1.1869 1.0031 + 6866TIP3 H239468 5.117 4.868 1.186 -0.2784 -0.9584 -0.4863 + 6867TIP3 OH239469 4.016 1.197 7.262 0.6461 -0.3547 0.2412 + 6867TIP3 H139470 3.942 1.158 7.309 -0.8393 -1.0507 -2.4576 + 6867TIP3 H239471 3.992 1.289 7.254 0.4891 -0.4083 0.0956 + 6868TIP3 OH239472 5.354 6.502 1.264 -0.1933 -0.0605 -0.5133 + 6868TIP3 H139473 5.445 6.472 1.261 0.3457 1.5098 -1.8763 + 6868TIP3 H239474 5.334 6.510 1.357 1.3959 0.4598 -0.1827 + 6869TIP3 OH239475 1.865 5.555 7.099 -0.2597 -0.4863 -0.0689 + 6869TIP3 H139476 1.929 5.505 7.049 1.2651 0.7385 0.5489 + 6869TIP3 H239477 1.856 5.637 7.050 0.1742 0.1452 0.8705 + 6870TIP3 OH239478 4.188 2.604 1.299 -0.1553 -0.1129 0.0937 + 6870TIP3 H139479 4.210 2.511 1.301 -3.3016 -1.1055 -2.6726 + 6870TIP3 H239480 4.182 2.629 1.391 1.2103 -2.4674 0.9201 + 6871TIP3 OH239481 4.665 4.429 8.729 -0.4411 0.0926 0.5065 + 6871TIP3 H139482 4.640 4.428 8.637 -1.1233 0.1759 0.6798 + 6871TIP3 H239483 4.675 4.337 8.753 -0.0138 0.0815 0.2859 + 6872TIP3 OH239484 3.396 4.454 9.417 -0.4043 0.2819 -0.3975 + 6872TIP3 H139485 3.353 4.516 9.358 -0.7730 -1.3839 -1.9638 + 6872TIP3 H239486 3.432 4.387 9.360 -0.5163 -1.2662 1.2467 + 6873TIP3 OH239487 4.952 5.045 7.037 0.2620 0.1568 -0.2311 + 6873TIP3 H139488 5.032 5.095 7.050 0.4825 -0.3102 0.2426 + 6873TIP3 H239489 4.981 4.959 7.007 -0.1149 0.2877 -0.9987 + 6874TIP3 OH239490 0.513 2.814 7.832 0.0330 -0.2091 -1.0126 + 6874TIP3 H139491 0.599 2.790 7.797 -0.2195 0.9156 -2.4595 + 6874TIP3 H239492 0.493 2.744 7.895 0.7559 -1.9999 -2.6776 + 6875TIP3 OH239493 0.124 6.060 8.647 -0.5333 -0.0749 0.1385 + 6875TIP3 H139494 0.213 6.096 8.642 -0.9492 0.9374 -0.1653 + 6875TIP3 H239495 0.068 6.136 8.664 -1.7795 -0.0817 -3.2375 + 6876TIP3 OH239496 4.087 5.186 0.880 -0.7358 0.3899 -0.0036 + 6876TIP3 H139497 4.110 5.269 0.921 -0.3515 -0.5591 1.8122 + 6876TIP3 H239498 4.152 5.175 0.811 0.0208 1.0008 0.5856 + 6877TIP3 OH239499 0.413 6.619 0.186 -0.1631 0.2128 -0.0671 + 6877TIP3 H139500 0.485 6.585 0.132 1.1947 -0.5953 2.1084 + 6877TIP3 H239501 0.372 6.541 0.223 -1.8743 0.6949 -0.8122 + 6878TIP3 OH239502 4.759 2.641 0.113 -0.5231 -0.2308 -0.2262 + 6878TIP3 H139503 4.713 2.572 0.065 -1.6273 0.9117 -0.9100 + 6878TIP3 H239504 4.688 2.696 0.149 0.2722 1.4585 -1.1068 + 6879TIP3 OH239505 1.782 0.628 7.286 -0.4082 0.1481 0.4004 + 6879TIP3 H139506 1.853 0.633 7.221 0.5536 1.8629 1.4836 + 6879TIP3 H239507 1.716 0.689 7.254 -0.4935 0.0621 0.4123 + 6880TIP3 OH239508 0.999 5.367 7.687 -0.1246 -0.0574 -0.3829 + 6880TIP3 H139509 0.908 5.349 7.664 -0.0916 0.1162 -0.6488 + 6880TIP3 H239510 1.029 5.287 7.731 -1.8228 1.4315 4.0580 + 6881TIP3 OH239511 5.912 5.009 7.162 -0.0930 -0.0828 0.0767 + 6881TIP3 H139512 5.942 5.044 7.246 0.2987 1.6732 -0.7427 + 6881TIP3 H239513 5.909 5.086 7.104 -0.3172 -1.2562 -1.5224 + 6882TIP3 OH239514 5.459 5.265 8.572 -0.1540 -0.3245 0.0454 + 6882TIP3 H139515 5.488 5.174 8.567 0.1996 -0.2484 0.6498 + 6882TIP3 H239516 5.405 5.269 8.651 -0.6982 -0.1522 -0.3275 + 6883TIP3 OH239517 4.029 3.424 9.307 -0.3515 0.2449 -0.9994 + 6883TIP3 H139518 4.084 3.389 9.377 -0.0160 2.7131 0.0633 + 6883TIP3 H239519 4.066 3.387 9.227 -0.7263 -2.6170 0.0347 + 6884TIP3 OH239520 6.640 6.646 8.628 0.1357 -0.1564 -0.0695 + 6884TIP3 H139521 6.559 6.648 8.578 0.9696 0.3925 -1.4727 + 6884TIP3 H239522 6.693 6.579 8.585 0.5211 -0.3438 0.6808 + 6885TIP3 OH239523 3.033 6.136 7.321 -0.5432 0.3152 0.1485 + 6885TIP3 H139524 2.962 6.114 7.261 -0.9578 2.1154 -0.1005 + 6885TIP3 H239525 2.999 6.115 7.408 -1.1758 0.6267 -0.0184 + 6886TIP3 OH239526 2.875 4.584 1.153 -0.3658 0.2448 -0.5247 + 6886TIP3 H139527 2.911 4.653 1.098 -1.1740 0.8835 -0.2808 + 6886TIP3 H239528 2.781 4.584 1.134 -0.7209 0.6950 1.0466 + 6887TIP3 OH239529 0.835 2.391 9.576 -0.4861 0.2209 -0.2869 + 6887TIP3 H139530 0.824 2.346 9.492 -1.3961 -1.4406 0.6693 + 6887TIP3 H239531 0.875 2.326 9.633 1.5750 1.8021 0.2152 + 6888TIP3 OH239532 0.983 3.301 2.469 0.1853 0.0863 0.1308 + 6888TIP3 H139533 0.939 3.383 2.490 2.7858 1.9164 -1.1217 + 6888TIP3 H239534 1.046 3.288 2.540 -0.4339 -1.0640 0.4992 + 6889TIP3 OH239535 6.128 5.117 9.632 0.3930 0.1797 -0.3978 + 6889TIP3 H139536 6.146 5.044 9.691 2.9863 0.1597 -1.1250 + 6889TIP3 H239537 6.163 5.091 9.548 -0.7483 1.3449 -1.2809 + 6890TIP3 OH239538 4.665 0.120 7.619 -0.2798 0.2636 0.3586 + 6890TIP3 H139539 4.674 0.210 7.589 -0.4300 0.2260 0.1986 + 6890TIP3 H239540 4.754 0.091 7.638 -0.1321 0.1292 -0.5070 + 6891TIP3 OH239541 3.737 4.223 8.203 0.2001 0.0280 -0.3538 + 6891TIP3 H139542 3.648 4.254 8.217 0.4798 0.2802 1.0564 + 6891TIP3 H239543 3.769 4.201 8.291 1.2708 -0.7628 -0.9193 + 6892TIP3 OH239544 5.908 5.058 1.627 0.3566 -0.1018 0.2796 + 6892TIP3 H139545 5.976 5.123 1.609 -0.4582 1.0406 1.1496 + 6892TIP3 H239546 5.951 4.992 1.682 0.3812 1.5322 2.3543 + 6893TIP3 OH239547 3.941 2.968 7.746 0.3600 0.4162 0.5681 + 6893TIP3 H139548 3.931 2.908 7.672 1.4035 0.2822 0.5302 + 6893TIP3 H239549 3.851 2.989 7.771 -0.1368 -2.4275 1.5971 + 6894TIP3 OH239550 4.875 3.285 2.836 0.1227 -0.0075 1.0600 + 6894TIP3 H139551 4.950 3.242 2.876 -0.0228 -1.5206 -0.2187 + 6894TIP3 H239552 4.907 3.313 2.750 -0.9703 -1.3642 0.1883 + 6895TIP3 OH239553 6.489 1.969 8.594 -0.3260 -0.3379 0.4720 + 6895TIP3 H139554 6.554 2.038 8.579 0.3214 -0.9047 0.6430 + 6895TIP3 H239555 6.421 1.985 8.528 0.5223 -0.4061 -0.4367 + 6896TIP3 OH239556 6.626 4.731 9.631 -0.3323 0.9334 0.4348 + 6896TIP3 H139557 6.561 4.690 9.688 0.1691 -0.2805 0.1797 + 6896TIP3 H239558 6.621 4.824 9.651 -0.4392 0.5887 2.1864 + 6897TIP3 OH239559 3.802 1.729 0.474 -0.0478 0.0183 0.7396 + 6897TIP3 H139560 3.884 1.768 0.506 -0.2747 -0.5566 2.0568 + 6897TIP3 H239561 3.761 1.692 0.551 -2.8289 2.4838 0.6292 + 6898TIP3 OH239562 0.649 2.096 9.224 0.8333 0.1872 -0.0811 + 6898TIP3 H139563 0.721 2.043 9.191 -0.7885 -1.9245 -0.4262 + 6898TIP3 H239564 0.628 2.155 9.152 0.2437 -1.3200 -1.2121 + 6899TIP3 OH239565 0.611 1.283 9.286 -0.0430 -0.0716 0.2294 + 6899TIP3 H139566 0.630 1.278 9.192 0.4038 -0.5365 0.3416 + 6899TIP3 H239567 0.631 1.374 9.309 -3.0999 0.9912 -0.7335 + 6900TIP3 OH239568 2.700 1.402 1.415 0.3512 0.1218 -0.1756 + 6900TIP3 H139569 2.687 1.330 1.353 -0.4436 -0.1150 0.2610 + 6900TIP3 H239570 2.791 1.428 1.401 0.6771 -1.0003 -0.3097 + 6901TIP3 OH239571 3.142 3.022 7.896 0.2024 -0.2533 -0.0409 + 6901TIP3 H139572 3.205 3.095 7.899 0.5900 -0.5203 -1.1454 + 6901TIP3 H239573 3.160 2.972 7.975 -0.8584 1.4611 1.3529 + 6902TIP3 OH239574 4.072 1.770 0.621 -0.7583 -0.2055 0.5161 + 6902TIP3 H139575 4.145 1.714 0.594 0.3004 1.4824 -0.2923 + 6902TIP3 H239576 4.077 1.772 0.716 0.6031 0.2843 0.4545 + 6903TIP3 OH239577 1.642 5.342 0.667 0.6364 -0.2083 -0.1364 + 6903TIP3 H139578 1.553 5.359 0.696 0.1882 -0.3417 -1.3950 + 6903TIP3 H239579 1.697 5.374 0.739 -0.3908 0.4867 0.3641 + 6904TIP3 OH239580 1.707 2.750 9.848 -0.3506 -0.1691 0.2334 + 6904TIP3 H139581 1.710 2.678 9.911 2.0532 -0.9582 -0.6340 + 6904TIP3 H239582 1.659 2.714 9.773 -2.1318 0.3512 1.0808 + 6905TIP3 OH239583 5.051 1.523 8.890 0.3829 -0.4750 -0.1478 + 6905TIP3 H139584 5.122 1.524 8.954 0.8334 -4.1250 -0.3486 + 6905TIP3 H239585 4.980 1.572 8.931 1.2038 -1.3073 2.4789 + 6906TIP3 OH239586 2.528 1.702 7.770 0.5554 0.7524 -0.1676 + 6906TIP3 H139587 2.611 1.672 7.808 1.5084 -1.2340 -3.3911 + 6906TIP3 H239588 2.516 1.646 7.693 -3.6543 1.2283 -0.0509 + 6907TIP3 OH239589 4.304 6.389 2.313 -0.5793 0.1091 0.7962 + 6907TIP3 H139590 4.240 6.324 2.342 0.2107 -0.8360 0.4823 + 6907TIP3 H239591 4.359 6.404 2.390 -0.6138 0.2288 0.7979 + 6908TIP3 OH239592 3.442 0.677 0.571 0.4153 -0.3546 -0.3608 + 6908TIP3 H139593 3.438 0.609 0.638 1.0312 1.6630 1.8376 + 6908TIP3 H239594 3.356 0.719 0.573 0.3030 -0.5192 -1.1581 + 6909TIP3 OH239595 4.726 5.800 2.537 -0.5086 0.9186 0.2701 + 6909TIP3 H139596 4.797 5.768 2.591 -0.4195 -0.4096 -0.5759 + 6909TIP3 H239597 4.668 5.846 2.598 0.7426 1.4854 1.0668 + 6910TIP3 OH239598 3.875 1.925 1.490 0.1308 0.0560 -0.0517 + 6910TIP3 H139599 3.968 1.941 1.475 -0.0841 0.6419 -0.7803 + 6910TIP3 H239600 3.873 1.881 1.576 0.9718 1.2910 0.6371 + 6911TIP3 OH239601 2.158 0.843 8.578 -0.4523 0.0492 -0.0978 + 6911TIP3 H139602 2.190 0.818 8.491 3.0161 -1.2856 1.3553 + 6911TIP3 H239603 2.140 0.759 8.621 0.5036 0.5080 1.2670 + 6912TIP3 OH239604 3.554 4.387 1.712 -0.5176 -0.2698 0.0476 + 6912TIP3 H139605 3.527 4.298 1.690 1.0647 -0.4204 -1.4415 + 6912TIP3 H239606 3.484 4.442 1.677 -1.6291 -0.9113 1.1944 + 6913TIP3 OH239607 0.187 2.536 2.224 -0.4114 -0.2202 0.1821 + 6913TIP3 H139608 0.215 2.464 2.167 -2.2970 -0.1147 -0.9678 + 6913TIP3 H239609 0.162 2.606 2.165 0.8726 1.2345 1.2841 + 6914TIP3 OH239610 6.605 2.441 9.455 -0.3408 -0.2991 -0.5924 + 6914TIP3 H139611 6.574 2.420 9.543 2.5193 3.5510 1.7141 + 6914TIP3 H239612 6.690 2.397 9.449 0.9023 1.8525 0.0302 + 6915TIP3 OH239613 6.031 4.332 6.797 -0.1799 0.2205 -0.2099 + 6915TIP3 H139614 6.063 4.244 6.777 1.5406 0.3549 1.6015 + 6915TIP3 H239615 5.940 4.319 6.825 -0.0542 -0.9433 -0.2758 + 6916TIP3 OH239616 1.327 2.276 0.589 0.0004 -0.2662 0.2148 + 6916TIP3 H139617 1.266 2.349 0.579 1.2314 0.6885 -0.6342 + 6916TIP3 H239618 1.379 2.277 0.508 0.2996 -1.8507 0.3547 + 6917TIP3 OH239619 4.382 1.208 2.694 0.3363 -0.4146 -0.0280 + 6917TIP3 H139620 4.370 1.271 2.765 0.7905 2.0325 -2.0038 + 6917TIP3 H239621 4.476 1.190 2.693 0.8713 2.0648 -1.9223 + 6918TIP3 OH239622 5.601 3.177 9.109 -0.0301 0.3783 -0.7059 + 6918TIP3 H139623 5.637 3.250 9.159 1.3532 -1.4746 1.1857 + 6918TIP3 H239624 5.507 3.190 9.113 0.1548 1.7134 0.1399 + 6919TIP3 OH239625 6.647 5.998 8.139 -0.5100 -0.1666 -0.2336 + 6919TIP3 H139626 6.630 5.984 8.045 -1.0500 -0.6315 -0.0743 + 6919TIP3 H239627 6.742 5.996 8.146 -0.3233 2.3146 -1.1278 + 6920TIP3 OH239628 6.104 2.767 0.742 -0.5193 0.3566 0.6734 + 6920TIP3 H139629 6.058 2.693 0.703 -1.1279 1.0146 0.1284 + 6920TIP3 H239630 6.160 2.800 0.672 0.1829 0.0808 1.0834 + 6921TIP3 OH239631 6.415 2.179 7.907 0.0803 -0.3722 -0.0737 + 6921TIP3 H139632 6.392 2.196 7.816 1.8715 1.5422 -0.2151 + 6921TIP3 H239633 6.338 2.208 7.957 0.6493 2.6586 -0.7558 + 6922TIP3 OH239634 5.854 5.604 9.480 -0.0480 0.3253 -0.1893 + 6922TIP3 H139635 5.831 5.637 9.567 -0.3828 0.9292 -0.5019 + 6922TIP3 H239636 5.945 5.632 9.467 -0.3678 1.2612 -0.5048 + 6923TIP3 OH239637 2.276 5.663 9.722 0.3550 -0.1592 0.1019 + 6923TIP3 H139638 2.195 5.632 9.763 0.2153 -1.5319 -1.1126 + 6923TIP3 H239639 2.287 5.606 9.646 0.3632 2.5585 -2.0634 + 6924TIP3 OH239640 4.398 5.723 9.677 -0.4676 -0.3230 0.2262 + 6924TIP3 H139641 4.412 5.751 9.587 2.4164 0.6731 0.8891 + 6924TIP3 H239642 4.305 5.741 9.693 -1.2096 -1.1259 -2.6854 + 6925TIP3 OH239643 3.138 0.966 9.456 0.0028 0.4592 0.0307 + 6925TIP3 H139644 3.197 0.915 9.512 0.3633 1.6390 0.7755 + 6925TIP3 H239645 3.197 1.008 9.393 -0.1985 0.5831 -0.0744 + 6926TIP3 OH239646 3.602 0.157 0.511 -0.0023 -0.3746 -0.6717 + 6926TIP3 H139647 3.598 0.194 0.423 -0.7538 -0.1983 -0.5674 + 6926TIP3 H239648 3.632 0.229 0.567 -0.8208 -0.1022 -0.5744 + 6927TIP3 OH239649 6.508 1.231 8.403 -0.4050 -0.0281 0.0224 + 6927TIP3 H139650 6.559 1.180 8.340 0.1149 -0.0778 0.4875 + 6927TIP3 H239651 6.570 1.294 8.439 -0.5742 -0.3512 0.8819 + 6928TIP3 OH239652 4.958 6.498 0.489 0.1032 -0.7549 -0.0752 + 6928TIP3 H139653 5.052 6.478 0.495 -0.1031 -1.4623 1.0945 + 6928TIP3 H239654 4.951 6.588 0.519 0.7875 0.5922 -3.4443 + 6929TIP3 OH239655 1.699 0.606 0.462 0.1836 -0.1383 -0.0288 + 6929TIP3 H139656 1.651 0.555 0.397 -0.8570 -1.4144 1.6756 + 6929TIP3 H239657 1.636 0.670 0.493 0.8921 0.9404 -0.7159 + 6930TIP3 OH239658 0.992 5.449 8.096 -0.2026 -0.6283 -0.1598 + 6930TIP3 H139659 0.923 5.426 8.158 -0.1789 0.2400 0.2084 + 6930TIP3 H239660 1.003 5.371 8.043 -2.4146 -0.3765 -1.1128 + 6931TIP3 OH239661 5.655 5.557 8.465 -0.2422 0.1729 -0.1994 + 6931TIP3 H139662 5.677 5.518 8.380 -1.3328 1.1430 -0.9480 + 6931TIP3 H239663 5.624 5.483 8.518 2.3417 -0.8166 0.0930 + 6932TIP3 OH239664 0.080 2.005 1.631 -0.2708 -0.5082 -0.2132 + 6932TIP3 H139665 0.138 2.081 1.625 -1.2370 0.2560 -0.0443 + 6932TIP3 H239666 0.031 2.019 1.713 -0.5146 -1.2688 -0.2244 + 6933TIP3 OH239667 2.413 5.513 7.444 0.3809 -0.2128 0.2134 + 6933TIP3 H139668 2.470 5.531 7.369 0.9572 0.7163 0.8486 + 6933TIP3 H239669 2.344 5.579 7.438 -0.5355 -1.2000 -0.4298 + 6934TIP3 OH239670 6.082 1.814 7.101 -0.4516 0.0601 -0.6986 + 6934TIP3 H139671 6.138 1.892 7.109 -1.2945 0.4888 1.4996 + 6934TIP3 H239672 6.140 1.741 7.124 -0.6560 0.4743 1.2819 + 6935TIP3 OH239673 6.235 4.514 7.219 -0.0736 -0.0115 0.1236 + 6935TIP3 H139674 6.151 4.531 7.175 0.1540 1.0089 0.0689 + 6935TIP3 H239675 6.286 4.466 7.154 0.0021 0.8745 -0.4841 + 6936TIP3 OH239676 0.178 6.585 8.998 -0.0294 0.0016 -0.0131 + 6936TIP3 H139677 0.181 6.549 8.910 0.8593 -0.3594 0.1581 + 6936TIP3 H239678 0.217 6.517 9.053 1.9316 1.2965 0.2783 + 6937TIP3 OH239679 0.597 5.890 0.491 0.8371 0.0845 -0.4065 + 6937TIP3 H139680 0.621 5.978 0.460 -0.0184 0.1616 -0.8789 + 6937TIP3 H239681 0.637 5.831 0.428 1.6494 0.1197 0.0691 + 6938TIP3 OH239682 3.853 3.765 9.830 0.6397 0.0085 -0.2928 + 6938TIP3 H139683 3.874 3.698 9.764 -0.6252 -1.0124 0.3038 + 6938TIP3 H239684 3.807 3.833 9.781 -1.3683 -1.2940 -0.3327 + 6939TIP3 OH239685 3.222 0.456 8.229 -0.1960 0.5727 0.2948 + 6939TIP3 H139686 3.219 0.369 8.190 0.1246 1.2808 -1.3832 + 6939TIP3 H239687 3.295 0.500 8.186 -1.0555 2.0606 0.2661 + 6940TIP3 OH239688 1.899 0.754 9.155 -0.0910 -0.8395 0.0112 + 6940TIP3 H139689 1.961 0.756 9.228 -0.3435 1.2211 0.2351 + 6940TIP3 H239690 1.945 0.708 9.085 0.7374 -1.4973 0.9734 + 6941TIP3 OH239691 2.918 2.221 8.837 0.5892 0.7671 -0.6886 + 6941TIP3 H139692 2.848 2.217 8.771 -0.0743 1.0249 -0.0086 + 6941TIP3 H239693 2.998 2.203 8.787 0.0787 0.7561 -1.5308 + 6942TIP3 OH239694 5.327 3.819 0.459 0.3516 0.6250 0.0929 + 6942TIP3 H139695 5.358 3.776 0.379 -1.0193 0.1328 -0.1915 + 6942TIP3 H239696 5.359 3.909 0.451 1.8851 0.0982 -0.0682 + 6943TIP3 OH239697 3.396 6.254 0.529 -0.1528 -0.1465 -0.3486 + 6943TIP3 H139698 3.416 6.261 0.436 -0.3407 0.7496 -0.3263 + 6943TIP3 H239699 3.331 6.184 0.535 -1.7061 1.1626 -1.1424 + 6944TIP3 OH239700 6.481 3.509 7.580 -0.0399 -0.3091 -0.3917 + 6944TIP3 H139701 6.415 3.534 7.644 0.0756 0.1612 -0.4540 + 6944TIP3 H239702 6.522 3.591 7.554 0.3173 -0.5583 -0.6300 + 6945TIP3 OH239703 3.442 5.172 1.133 0.0076 -0.6756 -0.2120 + 6945TIP3 H139704 3.448 5.078 1.146 -1.6097 -0.7011 0.6188 + 6945TIP3 H239705 3.453 5.185 1.039 1.1229 -1.5844 -0.2225 + 6946TIP3 OH239706 3.337 2.373 2.218 0.4478 0.0730 0.5503 + 6946TIP3 H139707 3.281 2.448 2.196 0.7297 -0.1628 -1.1699 + 6946TIP3 H239708 3.291 2.328 2.289 0.0962 1.6597 1.3689 + 6947TIP3 OH239709 2.789 0.639 0.605 -0.2854 -0.3254 0.5777 + 6947TIP3 H139710 2.729 0.569 0.580 -0.2675 -0.1132 -0.1037 + 6947TIP3 H239711 2.850 0.645 0.531 -1.0593 1.2547 0.0082 + 6948TIP3 OH239712 1.176 3.749 1.036 -0.2622 -0.6465 -0.4408 + 6948TIP3 H139713 1.114 3.690 0.994 1.6347 -2.1766 -1.2220 + 6948TIP3 H239714 1.255 3.696 1.049 1.0420 1.3336 0.1225 + 6949TIP3 OH239715 6.145 0.164 2.087 0.4680 0.3341 -0.1604 + 6949TIP3 H139716 6.134 0.071 2.071 -1.1194 0.5103 -0.3283 + 6949TIP3 H239717 6.056 0.195 2.106 0.8870 1.8946 -0.6060 + 6950TIP3 OH239718 2.681 0.876 1.488 -0.6703 -0.0613 0.4892 + 6950TIP3 H139719 2.673 0.923 1.571 -1.3302 -0.6722 0.7763 + 6950TIP3 H239720 2.590 0.861 1.459 -0.4640 1.0441 -0.8621 + 6951TIP3 OH239721 3.958 3.475 7.404 -0.0450 0.4854 -0.1370 + 6951TIP3 H139722 3.972 3.383 7.383 0.8723 0.2061 1.5554 + 6951TIP3 H239723 3.986 3.521 7.325 2.3298 -0.5589 0.0031 + 6952TIP3 OH239724 6.173 6.598 9.142 -0.2260 0.1299 -0.2762 + 6952TIP3 H139725 6.126 6.523 9.107 0.7018 -0.1158 -1.0274 + 6952TIP3 H239726 6.265 6.582 9.120 0.2023 0.6873 0.9858 + 6953TIP3 OH239727 3.323 6.026 0.034 0.1667 -0.1292 -0.1018 + 6953TIP3 H139728 3.339 6.040 0.127 1.7983 -0.6445 -0.2762 + 6953TIP3 H239729 3.327 5.931 0.023 0.3173 -0.0492 -0.7518 + 6954TIP3 OH239730 4.236 3.513 0.321 0.4779 0.3334 -0.3052 + 6954TIP3 H139731 4.270 3.588 0.370 0.6067 1.6942 -2.3628 + 6954TIP3 H239732 4.198 3.552 0.242 1.5370 -1.8667 -1.9716 + 6955TIP3 OH239733 5.120 3.993 9.959 -0.1441 -0.1496 -0.4560 + 6955TIP3 H139734 5.099 3.964 9.870 -0.3909 1.3779 -0.9157 + 6955TIP3 H239735 5.037 3.988 10.006 -0.2719 0.1925 -0.6436 + 6956TIP3 OH239736 4.968 0.690 9.642 -0.1728 0.1200 -0.1362 + 6956TIP3 H139737 4.958 0.737 9.724 -0.0798 -0.6357 0.3238 + 6956TIP3 H239738 5.060 0.663 9.640 -0.4519 -0.9268 0.1262 + 6957TIP3 OH239739 0.003 3.788 9.009 0.6244 0.4190 0.0080 + 6957TIP3 H139740 -0.007 3.693 9.003 2.4671 0.1604 0.2951 + 6957TIP3 H239741 0.033 3.803 9.099 1.3210 1.1550 -0.3350 + 6958TIP3 OH239742 3.245 2.377 8.664 -0.2109 -0.1901 0.8325 + 6958TIP3 H139743 3.304 2.447 8.637 0.0522 -0.7933 -0.1656 + 6958TIP3 H239744 3.170 2.385 8.605 0.3058 -1.4276 -0.0127 + 6959TIP3 OH239745 4.301 1.778 1.921 -0.4382 -0.8671 -0.3990 + 6959TIP3 H139746 4.213 1.746 1.938 -0.6470 -0.0661 0.1143 + 6959TIP3 H239747 4.288 1.859 1.872 0.0150 -0.7463 -0.3234 + 6960TIP3 OH239748 1.246 3.120 0.989 -0.0827 -0.2968 -0.4385 + 6960TIP3 H139749 1.239 3.189 1.054 1.2896 -1.9205 1.5621 + 6960TIP3 H239750 1.160 3.077 0.989 0.0211 -0.5249 0.6284 + 6961TIP3 OH239751 6.281 1.216 8.564 0.1412 -0.0803 -0.0365 + 6961TIP3 H139752 6.360 1.232 8.512 0.7911 0.8943 1.1972 + 6961TIP3 H239753 6.238 1.301 8.569 0.1932 -0.1089 1.1557 + 6962TIP3 OH239754 3.247 3.449 0.891 -0.4408 -0.0691 0.1262 + 6962TIP3 H139755 3.248 3.410 0.804 -2.2810 -2.6559 1.1327 + 6962TIP3 H239756 3.337 3.479 0.905 0.3893 -1.4151 -1.8779 + 6963TIP3 OH239757 4.321 0.386 7.965 -0.5694 -0.2423 0.2799 + 6963TIP3 H139758 4.395 0.340 7.926 -0.7748 0.8827 -1.5661 + 6963TIP3 H239759 4.359 0.466 8.002 -0.9575 0.9646 -1.7881 + 6964TIP3 OH239760 3.024 5.136 1.452 -0.5112 -0.1987 -0.0277 + 6964TIP3 H139761 2.969 5.214 1.443 -0.6296 -0.3566 -0.7273 + 6964TIP3 H239762 3.057 5.120 1.363 -0.0825 -0.6493 0.2125 + 6965TIP3 OH239763 4.997 5.655 7.745 0.6532 -0.0265 -0.1453 + 6965TIP3 H139764 5.021 5.745 7.769 -1.0337 0.3650 0.2325 + 6965TIP3 H239765 4.941 5.666 7.668 1.2076 -0.8420 -0.6739 + 6966TIP3 OH239766 3.921 1.000 6.452 -0.5756 -0.7554 0.8274 + 6966TIP3 H139767 3.831 0.977 6.429 -0.2040 -2.4686 0.9500 + 6966TIP3 H239768 3.950 0.929 6.510 -0.4555 1.7763 4.1812 + 6967TIP3 OH239769 4.713 6.289 1.778 -0.1402 -0.1963 -0.0592 + 6967TIP3 H139770 4.809 6.289 1.773 -0.1126 -1.1723 0.2764 + 6967TIP3 H239771 4.692 6.223 1.844 -1.0497 -0.0167 -0.1544 + 6968TIP3 OH239772 1.335 1.517 10.006 0.2593 0.1181 0.8816 + 6968TIP3 H139773 1.315 1.575 10.080 2.6974 -0.4922 2.1448 + 6968TIP3 H239774 1.333 1.429 10.044 0.7658 -0.2645 0.0477 + 6969TIP3 OH239775 0.577 2.152 8.962 0.7878 0.0934 0.2794 + 6969TIP3 H139776 0.510 2.146 8.894 1.2930 -0.1577 -0.2046 + 6969TIP3 H239777 0.653 2.106 8.925 1.5735 1.2617 0.3918 + 6970TIP3 OH239778 0.673 4.472 1.694 -0.6218 0.1758 0.2464 + 6970TIP3 H139779 0.746 4.519 1.735 -1.2359 0.1772 1.3745 + 6970TIP3 H239780 0.639 4.416 1.764 -1.6180 0.0741 -0.3106 + 6971TIP3 OH239781 2.536 4.682 7.033 -0.2951 -0.0736 0.4695 + 6971TIP3 H139782 2.556 4.605 6.980 -0.1387 -0.6404 1.3499 + 6971TIP3 H239783 2.462 4.655 7.088 -2.9938 1.6331 -1.9966 + 6972TIP3 OH239784 4.219 2.935 7.623 0.4317 0.4611 0.2725 + 6972TIP3 H139785 4.287 2.963 7.562 -0.3571 0.3274 -0.6932 + 6972TIP3 H239786 4.160 3.010 7.630 1.3105 1.0627 2.1121 + 6973TIP3 OH239787 2.828 0.687 8.320 -0.0200 0.6071 0.1227 + 6973TIP3 H139788 2.868 0.774 8.328 2.6942 -0.3878 -1.4255 + 6973TIP3 H239789 2.821 0.656 8.410 0.1382 1.9163 0.6183 + 6974TIP3 OH239790 5.265 2.105 2.391 -0.2918 0.1008 -0.3178 + 6974TIP3 H139791 5.257 2.011 2.407 0.2112 -0.0181 -0.7439 + 6974TIP3 H239792 5.305 2.140 2.471 -1.5622 0.1470 0.3324 + 6975TIP3 OH239793 5.310 0.668 8.242 0.1575 -0.0402 0.0474 + 6975TIP3 H139794 5.311 0.754 8.285 0.4224 -0.6110 1.1985 + 6975TIP3 H239795 5.326 0.605 8.312 1.4512 -0.9512 -1.0041 + 6976TIP3 OH239796 2.452 6.248 9.974 0.4338 -0.0464 -0.1173 + 6976TIP3 H139797 2.426 6.340 9.965 0.9175 -0.1200 -3.0340 + 6976TIP3 H239798 2.372 6.199 9.957 0.3354 -0.2157 0.7624 + 6977TIP3 OH239799 5.329 0.401 0.194 0.1262 0.2102 -0.0697 + 6977TIP3 H139800 5.414 0.357 0.198 0.4522 0.5222 -2.4196 + 6977TIP3 H239801 5.350 0.494 0.188 -0.2854 0.2299 -1.7818 + 6978TIP3 OH239802 2.359 6.198 8.571 -0.4412 0.6206 -0.0182 + 6978TIP3 H139803 2.309 6.123 8.602 0.2361 -0.7250 -1.9854 + 6978TIP3 H239804 2.405 6.231 8.649 -0.7722 -0.9753 0.8844 + 6979TIP3 OH239805 6.111 3.321 0.193 -0.3036 -0.8364 -0.2262 + 6979TIP3 H139806 6.185 3.268 0.161 0.7856 1.5097 -1.8709 + 6979TIP3 H239807 6.055 3.258 0.238 2.7807 -2.7263 1.3270 + 6980TIP3 OH239808 2.365 1.768 0.143 -0.7174 0.4922 -0.4741 + 6980TIP3 H139809 2.398 1.754 0.232 0.2693 -0.0467 -0.9176 + 6980TIP3 H239810 2.296 1.834 0.154 -1.8368 -0.8382 0.9369 + 6981TIP3 OH239811 0.022 0.217 8.873 -0.4869 -0.5437 -0.4718 + 6981TIP3 H139812 -0.058 0.168 8.891 -0.2433 -0.7257 0.1331 + 6981TIP3 H239813 -0.008 0.306 8.855 -0.7792 -0.4470 0.4624 + 6982TIP3 OH239814 1.455 4.498 1.295 -0.2623 -0.7044 -0.2247 + 6982TIP3 H139815 1.446 4.403 1.297 -0.1610 -0.7029 0.7787 + 6982TIP3 H239816 1.548 4.514 1.314 -0.1504 -0.4197 -0.9755 + 6983TIP3 OH239817 2.266 4.090 7.082 0.2338 0.2589 0.0414 + 6983TIP3 H139818 2.361 4.098 7.073 0.2005 -1.0175 -2.1149 + 6983TIP3 H239819 2.244 4.009 7.036 -2.0498 1.2326 -0.7397 + 6984TIP3 OH239820 2.530 1.248 6.787 0.8818 -0.6321 0.5645 + 6984TIP3 H139821 2.503 1.339 6.802 -0.4915 -1.1355 1.2589 + 6984TIP3 H239822 2.626 1.252 6.782 0.8316 0.8721 0.4034 + 6985TIP3 OH239823 5.432 4.384 6.716 -0.0410 -0.5245 0.6507 + 6985TIP3 H139824 5.449 4.471 6.752 0.8240 -0.1140 -0.6837 + 6985TIP3 H239825 5.340 4.368 6.736 -1.0353 1.8857 -1.4039 + 6986TIP3 OH239826 5.212 0.640 7.993 0.5232 -0.7465 0.1045 + 6986TIP3 H139827 5.166 0.556 8.000 -0.4351 -0.1233 1.8350 + 6986TIP3 H239828 5.264 0.646 8.073 0.1780 0.5227 0.2504 + 6987TIP3 OH239829 3.349 2.022 0.852 -0.1670 0.0035 0.1607 + 6987TIP3 H139830 3.430 1.980 0.821 0.3738 2.9652 -3.0510 + 6987TIP3 H239831 3.281 1.957 0.836 1.2031 -1.5829 0.4542 + 6988TIP3 OH239832 0.653 6.580 0.770 0.6750 0.0723 -0.0478 + 6988TIP3 H139833 0.631 6.621 0.854 -1.3620 -3.1548 1.2315 + 6988TIP3 H239834 0.738 6.540 0.785 1.2761 1.2507 -0.2665 + 6989TIP3 OH239835 4.844 1.257 2.518 -0.2360 -0.1423 -0.0138 + 6989TIP3 H139836 4.891 1.174 2.521 0.9527 0.4735 -0.7881 + 6989TIP3 H239837 4.895 1.316 2.574 -1.2141 0.0193 0.7478 + 6990TIP3 OH239838 1.731 1.505 8.968 -0.0756 0.6887 0.0310 + 6990TIP3 H139839 1.739 1.485 9.061 -4.2162 -1.4508 0.1898 + 6990TIP3 H239840 1.705 1.597 8.965 -2.6582 0.1092 1.3915 + 6991TIP3 OH239841 0.648 0.879 1.731 -0.3921 0.5505 -0.9246 + 6991TIP3 H139842 0.673 0.952 1.675 0.5471 -0.3434 -1.7063 + 6991TIP3 H239843 0.574 0.912 1.782 0.1089 2.0878 -1.1475 + 6992TIP3 OH239844 3.269 1.555 1.859 0.2749 -0.1407 -0.2922 + 6992TIP3 H139845 3.208 1.580 1.789 -0.8104 -0.7153 0.4156 + 6992TIP3 H239846 3.280 1.635 1.911 -0.3256 -0.1753 -0.1062 + 6993TIP3 OH239847 0.380 5.650 1.380 0.7717 -0.2575 0.0229 + 6993TIP3 H139848 0.351 5.724 1.434 0.5980 -0.3171 0.0136 + 6993TIP3 H239849 0.299 5.605 1.357 0.7449 0.3146 -1.0761 + 6994TIP3 OH239850 6.281 5.991 7.294 0.2556 -0.4584 -0.0244 + 6994TIP3 H139851 6.251 6.082 7.292 -0.7446 -0.7002 2.0658 + 6994TIP3 H239852 6.377 5.998 7.288 0.1744 0.6907 -0.2142 + 6995TIP3 OH239853 2.073 1.872 8.301 0.3861 -0.4281 -0.2966 + 6995TIP3 H139854 2.082 1.787 8.257 -1.4904 -0.6365 -0.3501 + 6995TIP3 H239855 2.162 1.895 8.326 0.9528 -2.4139 -0.2946 + 6996TIP3 OH239856 1.783 5.031 0.231 -0.5344 0.7841 -0.0139 + 6996TIP3 H139857 1.809 5.116 0.265 -0.4216 2.5467 -3.9700 + 6996TIP3 H239858 1.858 5.003 0.177 -0.8395 -1.5581 0.6710 + 6997TIP3 OH239859 0.660 4.146 7.549 0.5125 -0.1541 0.2115 + 6997TIP3 H139860 0.737 4.151 7.492 0.2690 -3.3257 -0.5654 + 6997TIP3 H239861 0.680 4.206 7.621 3.2495 -0.0634 -0.5080 + 6998TIP3 OH239862 3.463 3.684 0.498 0.3160 -0.5830 -0.0172 + 6998TIP3 H139863 3.425 3.732 0.571 1.9052 0.1129 0.3919 + 6998TIP3 H239864 3.457 3.592 0.525 1.6084 -0.2898 1.3852 + 6999TIP3 OH239865 0.420 6.520 1.795 0.1043 0.0029 -0.3460 + 6999TIP3 H139866 0.330 6.489 1.803 0.3626 -0.3001 1.9440 + 6999TIP3 H239867 0.468 6.443 1.764 -0.1590 -0.2948 -0.0202 + 7000TIP3 OH239868 4.789 6.176 6.698 -0.4779 0.3008 0.5733 + 7000TIP3 H139869 4.702 6.152 6.728 -0.7378 0.4134 -0.0722 + 7000TIP3 H239870 4.844 6.169 6.776 -0.8117 -1.0014 0.7256 + 7001TIP3 OH239871 5.793 3.028 7.463 0.0350 -0.1608 0.7281 + 7001TIP3 H139872 5.883 3.010 7.434 -0.3534 -0.0709 -0.5905 + 7001TIP3 H239873 5.747 3.056 7.384 -0.8171 1.1357 1.6429 + 7002TIP3 OH239874 5.813 1.154 8.539 -0.1044 0.4533 -0.0553 + 7002TIP3 H139875 5.778 1.067 8.519 -0.9861 0.9454 -0.7339 + 7002TIP3 H239876 5.894 1.137 8.588 -1.5447 -0.7452 2.0576 + 7003TIP3 OH239877 0.683 5.855 9.999 0.3103 -0.2681 0.2042 + 7003TIP3 H139878 0.768 5.849 9.956 -0.6721 0.5260 -2.0089 + 7003TIP3 H239879 0.637 5.775 9.973 0.3025 -0.6138 1.2439 + 7004TIP3 OH239880 1.491 4.780 1.123 0.6091 -0.5790 -0.6697 + 7004TIP3 H139881 1.570 4.729 1.104 1.7633 0.2180 1.5512 + 7004TIP3 H239882 1.517 4.871 1.113 0.2882 -0.2665 0.9185 + 7005TIP3 OH239883 1.626 0.925 9.782 -0.1308 -0.0579 0.0200 + 7005TIP3 H139884 1.616 0.933 9.876 -0.9451 -2.0304 0.1321 + 7005TIP3 H239885 1.721 0.925 9.768 -0.0069 0.9194 0.7412 + 7006TIP3 OH239886 0.200 0.359 0.764 0.0415 0.0138 -0.3313 + 7006TIP3 H139887 0.218 0.354 0.670 1.0337 -0.5448 -0.1306 + 7006TIP3 H239888 0.116 0.314 0.775 0.9374 -1.8802 -0.7079 + 7007TIP3 OH239889 6.640 3.760 8.413 -0.4241 -0.3843 -0.2803 + 7007TIP3 H139890 6.642 3.737 8.506 -0.6326 -1.7566 -0.5906 + 7007TIP3 H239891 6.549 3.786 8.397 -0.3078 0.1864 -0.0341 + 7008TIP3 OH239892 3.791 0.217 8.582 0.0959 -0.0622 -0.0787 + 7008TIP3 H139893 3.802 0.130 8.544 1.5267 -0.3130 0.8167 + 7008TIP3 H239894 3.855 0.271 8.535 -1.8196 0.9044 -1.6873 + 7009TIP3 OH239895 5.429 0.064 7.516 -0.2203 -0.2713 -0.2602 + 7009TIP3 H139896 5.462 -0.016 7.558 -0.3881 0.9256 2.3409 + 7009TIP3 H239897 5.338 0.043 7.494 -0.0683 -1.0196 -0.2081 + 7010TIP3 OH239898 3.252 0.879 0.973 -0.2320 -0.4577 -0.7851 + 7010TIP3 H139899 3.180 0.925 0.929 -0.7629 -0.2502 0.2535 + 7010TIP3 H239900 3.217 0.792 0.991 -1.0510 0.2662 1.5668 + 7011TIP3 OH239901 3.955 2.164 7.796 -0.6748 -0.3755 0.2392 + 7011TIP3 H139902 4.037 2.116 7.778 -0.5360 -1.0810 2.4652 + 7011TIP3 H239903 3.949 2.165 7.891 -2.1345 1.6652 0.1668 + 7012TIP3 OH239904 5.766 3.509 3.065 0.5914 0.1331 0.2211 + 7012TIP3 H139905 5.763 3.427 3.015 -1.6515 0.7879 -0.8831 + 7012TIP3 H239906 5.720 3.489 3.147 0.8375 0.0534 0.3389 + 7013TIP3 OH239907 0.509 4.638 2.741 -0.0315 0.1845 -0.0155 + 7013TIP3 H139908 0.563 4.569 2.702 1.4140 0.3325 1.5680 + 7013TIP3 H239909 0.423 4.598 2.752 0.9104 -1.6370 1.3980 + 7014TIP3 OH239910 4.622 0.363 1.536 -0.3160 0.1569 -0.1182 + 7014TIP3 H139911 4.527 0.360 1.547 -0.4060 -2.9492 -0.8024 + 7014TIP3 H239912 4.651 0.274 1.554 2.1803 0.3671 -2.4795 + 7015TIP3 OH239913 2.694 0.753 2.307 -0.2231 0.4727 0.1675 + 7015TIP3 H139914 2.674 0.840 2.272 -2.6632 -0.4951 -1.1447 + 7015TIP3 H239915 2.784 0.736 2.279 -0.3619 1.8167 -1.2381 + 7016TIP3 OH239916 3.942 3.377 2.179 -0.3763 0.0717 0.8589 + 7016TIP3 H139917 4.038 3.373 2.172 -0.2923 0.8077 1.5277 + 7016TIP3 H239918 3.919 3.299 2.230 -0.6026 -2.8048 -3.2069 + 7017TIP3 OH239919 5.806 5.243 9.196 0.2245 -0.0603 -0.7993 + 7017TIP3 H139920 5.819 5.173 9.260 -1.1086 0.2592 -0.1449 + 7017TIP3 H239921 5.877 5.305 9.214 0.1263 -0.1910 0.0924 + 7018TIP3 OH239922 0.364 0.193 1.936 0.9646 -0.1851 0.5384 + 7018TIP3 H139923 0.309 0.177 1.859 1.8701 0.2900 -0.2378 + 7018TIP3 H239924 0.417 0.113 1.944 1.5423 0.1390 0.0684 + 7019TIP3 OH239925 4.962 5.375 7.713 -0.7171 -0.0991 0.2053 + 7019TIP3 H139926 4.887 5.375 7.654 -0.1897 2.0383 -0.5656 + 7019TIP3 H239927 4.981 5.468 7.728 1.2534 -0.5771 1.0466 + 7020TIP3 OH239928 0.362 0.521 7.134 0.0027 -0.0448 -0.0831 + 7020TIP3 H139929 0.307 0.536 7.056 1.9015 -1.3429 -1.7725 + 7020TIP3 H239930 0.443 0.483 7.099 1.9115 1.5341 2.3126 + 7021TIP3 OH239931 4.228 4.747 8.829 0.1909 -0.0404 0.6231 + 7021TIP3 H139932 4.279 4.813 8.782 -0.3275 1.3020 1.8985 + 7021TIP3 H239933 4.241 4.667 8.778 3.4372 0.2476 0.7850 + 7022TIP3 OH239934 4.347 5.208 7.036 -0.0863 0.2249 -0.1191 + 7022TIP3 H139935 4.315 5.272 7.099 -0.4879 -0.2383 0.1579 + 7022TIP3 H239936 4.438 5.231 7.022 -0.5222 1.5917 -0.9407 + 7023TIP3 OH239937 2.912 2.092 0.893 -1.1250 0.8021 0.0212 + 7023TIP3 H139938 2.908 2.175 0.940 -0.0576 -0.1249 1.8625 + 7023TIP3 H239939 2.821 2.074 0.868 -1.3460 2.5377 -0.5020 + 7024TIP3 OH239940 2.354 2.035 0.171 0.3229 0.4317 0.0943 + 7024TIP3 H139941 2.449 2.032 0.171 0.3341 -0.2708 -1.3006 + 7024TIP3 H239942 2.330 2.042 0.079 -0.9772 0.8305 0.4337 + 7025TIP3 OH239943 1.648 2.968 9.283 -0.9115 0.0832 -0.1916 + 7025TIP3 H139944 1.662 2.998 9.373 -0.1697 0.5598 -0.4608 + 7025TIP3 H239945 1.678 2.877 9.283 -3.8551 -1.0096 0.8199 + 7026TIP3 OH239946 4.268 6.280 7.341 0.4510 0.2312 0.1006 + 7026TIP3 H139947 4.251 6.233 7.259 -2.5695 -0.0541 0.7691 + 7026TIP3 H239948 4.259 6.372 7.317 1.0171 0.2244 -0.1564 + 7027TIP3 OH239949 0.091 2.559 2.515 -0.3632 0.0743 0.5324 + 7027TIP3 H139950 0.099 2.573 2.420 -3.3029 0.9999 0.3148 + 7027TIP3 H239951 0.018 2.616 2.541 0.3606 -0.1695 3.3765 + 7028TIP3 OH239952 3.636 0.079 2.601 0.2905 0.8157 -0.0276 + 7028TIP3 H139953 3.655 0.083 2.695 0.0066 -0.2366 0.0808 + 7028TIP3 H239954 3.714 0.117 2.560 2.7691 -3.1252 0.4253 + 7029TIP3 OH239955 3.258 0.214 6.827 0.6680 0.2898 -0.0739 + 7029TIP3 H139956 3.245 0.299 6.869 -0.8926 0.0469 -0.0147 + 7029TIP3 H239957 3.353 0.200 6.830 1.0081 2.2324 -0.5179 + 7030TIP3 OH239958 2.045 4.757 9.078 0.4863 -0.5569 0.8973 + 7030TIP3 H139959 2.011 4.677 9.037 1.2689 -0.3325 -0.2245 + 7030TIP3 H239960 2.079 4.809 9.006 -0.2012 0.9098 1.5795 + 7031TIP3 OH239961 2.401 5.347 9.899 0.5913 -0.1310 -0.1335 + 7031TIP3 H139962 2.386 5.258 9.929 -0.7131 -0.1037 -0.6582 + 7031TIP3 H239963 2.390 5.401 9.977 -3.5788 0.0292 -0.5945 + 7032TIP3 OH239964 1.815 3.973 9.778 0.1189 0.1843 0.0724 + 7032TIP3 H139965 1.798 3.982 9.871 -2.0391 -0.3245 -0.2055 + 7032TIP3 H239966 1.748 4.027 9.736 -1.4675 -2.5383 -1.1942 + 7033TIP3 OH239967 5.380 2.422 9.078 -0.9860 -0.0354 0.5608 + 7033TIP3 H139968 5.359 2.446 8.988 0.1480 -1.1771 -0.0404 + 7033TIP3 H239969 5.457 2.474 9.101 0.1956 -1.4574 -0.0125 + 7034TIP3 OH239970 5.851 1.063 9.766 0.4949 0.4087 0.4502 + 7034TIP3 H139971 5.853 1.155 9.741 -1.2881 0.1592 -0.8567 + 7034TIP3 H239972 5.771 1.029 9.725 2.3907 -2.3566 -1.3286 + 7035TIP3 OH239973 0.764 1.832 7.911 0.3815 -0.1210 -0.5394 + 7035TIP3 H139974 0.794 1.811 7.999 -0.0671 -2.1302 -0.8213 + 7035TIP3 H239975 0.842 1.861 7.865 1.0151 -0.9241 0.0016 + 7036TIP3 OH239976 2.287 6.257 9.252 -0.3087 0.2705 0.2928 + 7036TIP3 H139977 2.346 6.183 9.232 -0.2156 -0.2386 2.2462 + 7036TIP3 H239978 2.222 6.220 9.311 -1.1245 1.4364 0.1476 + 7037TIP3 OH239979 3.911 6.162 7.160 -0.1248 0.1702 0.2622 + 7037TIP3 H139980 4.001 6.162 7.193 0.1746 1.2649 -0.4824 + 7037TIP3 H239981 3.912 6.101 7.086 0.0047 0.1626 0.2701 + 7038TIP3 OH239982 3.463 0.813 8.625 0.2030 -0.2711 -0.0347 + 7038TIP3 H139983 3.479 0.724 8.593 -0.7031 -0.3539 -0.3090 + 7038TIP3 H239984 3.489 0.811 8.717 0.1914 -0.8220 -0.0399 + 7039TIP3 OH239985 1.828 2.803 7.153 0.2441 -0.2072 -0.4105 + 7039TIP3 H139986 1.733 2.812 7.162 0.2852 -0.7415 0.7262 + 7039TIP3 H239987 1.839 2.726 7.097 0.0054 1.8564 -3.5398 + 7040TIP3 OH239988 2.386 4.397 1.224 -0.3242 0.4475 0.2907 + 7040TIP3 H139989 2.302 4.435 1.200 -0.1364 0.9064 0.3592 + 7040TIP3 H239990 2.364 4.334 1.293 -0.7843 -0.4469 -0.6489 + 7041TIP3 OH239991 2.492 6.116 7.037 1.0056 0.0027 0.2432 + 7041TIP3 H139992 2.554 6.178 6.998 2.1086 -0.2875 1.4604 + 7041TIP3 H239993 2.507 6.034 6.991 1.9453 -0.2087 0.9017 + 7042TIP3 OH239994 0.271 6.520 2.605 -0.0297 0.4759 0.0423 + 7042TIP3 H139995 0.256 6.552 2.517 1.1248 0.5516 -0.1404 + 7042TIP3 H239996 0.334 6.449 2.595 -0.4748 -0.0392 0.7299 + 7043TIP3 OH239997 1.582 5.704 7.193 0.7524 -0.0875 -0.1100 + 7043TIP3 H139998 1.651 5.643 7.220 0.7539 0.4566 1.2026 + 7043TIP3 H239999 1.505 5.648 7.180 0.6927 -0.3868 1.2942 + 7044TIP3 OH240000 0.534 3.496 1.651 0.1380 -0.1559 -0.1410 + 7044TIP3 H140001 0.577 3.526 1.571 0.4319 -1.0782 -0.3436 + 7044TIP3 H240002 0.465 3.437 1.620 -0.7447 0.6562 0.2259 + 7045TIP3 OH240003 6.582 4.982 6.624 0.1108 0.2305 -0.3872 + 7045TIP3 H140004 6.571 4.901 6.574 3.4082 -1.2220 0.9368 + 7045TIP3 H240005 6.676 4.998 6.622 -0.0259 2.0021 2.4463 + 7046TIP3 OH240006 2.477 6.592 6.832 0.4749 0.3600 -0.1705 + 7046TIP3 H140007 2.391 6.563 6.804 0.6604 1.0444 -1.4948 + 7046TIP3 H240008 2.523 6.511 6.854 -0.0540 -0.1180 -0.7823 + 7047TIP3 OH240009 2.898 0.571 7.617 0.4678 -0.1784 0.1289 + 7047TIP3 H140010 2.909 0.620 7.536 -0.0969 0.3515 0.3636 + 7047TIP3 H240011 2.870 0.636 7.681 -0.0287 -0.7541 0.5124 + 7048TIP3 OH240012 2.894 3.469 6.975 -0.2712 -0.0489 0.0020 + 7048TIP3 H140013 2.842 3.520 7.036 0.9134 1.2420 -0.0210 + 7048TIP3 H240014 2.844 3.469 6.894 -1.5870 -1.2988 0.7696 + 7049TIP3 OH240015 6.302 4.537 2.714 0.0614 -0.4365 0.0957 + 7049TIP3 H140016 6.310 4.545 2.619 0.5500 -0.8235 0.0984 + 7049TIP3 H240017 6.327 4.623 2.747 -2.1502 0.3824 -0.2085 + 7050TIP3 OH240018 2.699 5.462 1.276 -0.4247 0.7222 -0.2366 + 7050TIP3 H140019 2.768 5.523 1.301 0.5614 -0.4710 0.0243 + 7050TIP3 H240020 2.718 5.440 1.185 -0.6559 0.6350 -0.2646 + 7051TIP3 OH240021 5.009 2.848 7.199 0.2662 0.3350 -0.3994 + 7051TIP3 H140022 4.917 2.875 7.192 0.8850 2.5117 -0.8869 + 7051TIP3 H240023 5.023 2.836 7.293 -1.1178 -2.6041 -0.4424 + 7052TIP3 OH240024 2.795 1.724 8.118 0.1229 -0.6487 -0.0769 + 7052TIP3 H140025 2.736 1.798 8.129 0.1258 -0.4819 -1.0578 + 7052TIP3 H240026 2.843 1.744 8.037 0.4739 -1.4803 -0.0829 + 7053TIP3 OH240027 2.841 0.140 8.695 0.0521 0.2578 0.0325 + 7053TIP3 H140028 2.921 0.122 8.645 -0.1100 -1.3085 0.2883 + 7053TIP3 H240029 2.868 0.131 8.786 -0.2340 0.5612 0.1473 + 7054TIP3 OH240030 6.582 5.328 0.092 -0.0890 -0.3699 0.3160 + 7054TIP3 H140031 6.596 5.422 0.096 0.5169 -0.4267 -0.1450 + 7054TIP3 H240032 6.491 5.315 0.117 -0.5649 0.4540 -0.9113 + 7055TIP3 OH240033 5.772 2.357 1.035 -0.2408 0.4610 -0.3023 + 7055TIP3 H140034 5.715 2.331 1.107 1.2691 -1.1028 0.4132 + 7055TIP3 H240035 5.771 2.281 0.975 0.3220 0.7983 -0.7555 + 7056TIP3 OH240036 1.879 1.528 7.975 -0.2918 -0.1700 -0.5848 + 7056TIP3 H140037 1.850 1.536 8.066 -0.8900 -1.7764 -0.6096 + 7056TIP3 H240038 1.946 1.596 7.966 -0.6480 0.4231 0.8686 + 7057TIP3 OH240039 2.705 4.000 1.998 -0.0113 -0.0624 0.4550 + 7057TIP3 H140040 2.741 4.027 2.082 2.8042 -0.7400 -0.4418 + 7057TIP3 H240041 2.654 3.921 2.018 1.2355 -0.6496 1.4368 + 7058TIP3 OH240042 5.842 4.422 7.530 0.0715 0.2177 1.2006 + 7058TIP3 H140043 5.780 4.375 7.586 -0.3136 0.5862 1.0881 + 7058TIP3 H240044 5.809 4.512 7.528 -0.3621 0.0527 -0.2274 + 7059TIP3 OH240045 2.179 1.888 2.317 -0.1713 -0.2981 0.1846 + 7059TIP3 H140046 2.225 1.826 2.374 0.6735 -0.4296 -0.6157 + 7059TIP3 H240047 2.165 1.839 2.236 -1.2159 -0.0640 0.2132 + 7060TIP3 OH240048 1.083 3.772 7.757 0.7058 0.4288 -0.5852 + 7060TIP3 H140049 1.080 3.841 7.824 1.1550 0.3895 -0.5163 + 7060TIP3 H240050 1.130 3.700 7.800 -2.4863 -1.1924 0.4766 + 7061TIP3 OH240051 6.334 5.255 0.184 -0.3403 0.1573 0.4306 + 7061TIP3 H140052 6.320 5.336 0.233 1.8175 0.3954 0.7817 + 7061TIP3 H240053 6.253 5.206 0.193 -1.8402 2.4255 -0.0933 + 7062TIP3 OH240054 1.345 0.058 9.706 -0.1383 0.4185 0.2197 + 7062TIP3 H140055 1.366 0.149 9.684 -2.7077 0.3642 -3.4711 + 7062TIP3 H240056 1.273 0.065 9.770 -0.6828 1.0525 -0.4355 + 7063TIP3 OH240057 4.567 1.898 0.521 0.3463 0.5040 0.3334 + 7063TIP3 H140058 4.543 1.821 0.574 -0.8076 0.7715 0.2323 + 7063TIP3 H240059 4.618 1.953 0.581 -1.5805 1.1585 1.4674 + 7064TIP3 OH240060 1.707 5.854 0.024 -0.2949 0.0623 -0.6341 + 7064TIP3 H140061 1.751 5.820 0.102 0.1874 1.4166 -0.2877 + 7064TIP3 H240062 1.634 5.905 0.058 -1.5496 -1.2890 -1.1774 + 7065TIP3 OH240063 2.113 6.148 1.541 0.4730 0.3320 0.3559 + 7065TIP3 H140064 2.114 6.098 1.622 0.1182 -0.7069 -0.2662 + 7065TIP3 H240065 2.175 6.220 1.556 0.9256 -0.2414 1.2879 + 7066TIP3 OH240066 4.724 6.484 0.036 -0.2633 -0.8700 -0.0121 + 7066TIP3 H140067 4.657 6.547 0.065 -0.2281 -1.0831 0.5408 + 7066TIP3 H240068 4.806 6.520 0.067 -0.4424 -2.2923 2.3259 + 7067TIP3 OH240069 0.551 4.958 2.684 -0.8051 0.5926 0.9044 + 7067TIP3 H140070 0.600 4.931 2.762 1.5133 1.3705 -0.1772 + 7067TIP3 H240071 0.588 4.906 2.613 -2.2205 0.5735 0.1415 + 7068TIP3 OH240072 1.688 2.232 1.544 0.8719 -0.1950 0.3717 + 7068TIP3 H140073 1.775 2.272 1.545 1.2130 -0.9437 1.3484 + 7068TIP3 H240074 1.696 2.158 1.484 0.4595 0.6665 -0.7890 + 7069TIP3 OH240075 4.130 1.554 3.273 -0.4005 -0.0101 -0.3593 + 7069TIP3 H140076 4.146 1.647 3.258 -0.2060 -0.2609 -1.8335 + 7069TIP3 H240077 4.036 1.547 3.285 -0.4461 0.3360 -0.5062 + 7070TIP3 OH240078 3.874 5.358 1.320 -0.1308 0.0370 -0.0836 + 7070TIP3 H140079 3.930 5.422 1.277 -1.7714 0.2106 -2.1319 + 7070TIP3 H240080 3.826 5.409 1.385 -1.3508 0.9555 -1.6266 + 7071TIP3 OH240081 3.086 6.413 0.757 0.4282 0.5773 -0.2813 + 7071TIP3 H140082 3.044 6.498 0.747 -0.8559 0.1695 1.2876 + 7071TIP3 H240083 3.027 6.363 0.814 2.2704 -0.5629 0.7278 + 7072TIP3 OH240084 3.103 2.413 7.518 -0.1672 -0.1647 0.0957 + 7072TIP3 H140085 3.146 2.471 7.455 0.4106 -0.3850 0.2809 + 7072TIP3 H240086 3.056 2.472 7.577 0.6522 0.1347 0.4566 + 7073TIP3 OH240087 0.752 4.060 0.837 -0.3853 -0.6375 0.0611 + 7073TIP3 H140088 0.682 4.125 0.836 0.0469 -0.1638 -0.7059 + 7073TIP3 H240089 0.813 4.092 0.903 -1.7763 -2.0549 2.1255 + 7074TIP3 OH240090 5.059 6.461 0.822 0.7079 0.1346 0.4312 + 7074TIP3 H140091 5.110 6.446 0.743 0.0083 -0.4467 0.0704 + 7074TIP3 H240092 5.123 6.469 0.892 1.3941 1.7684 -0.3570 + 7075TIP3 OH240093 2.159 0.482 7.588 0.3566 0.8810 -0.5441 + 7075TIP3 H140094 2.243 0.441 7.568 0.2463 1.4004 -2.2513 + 7075TIP3 H240095 2.110 0.416 7.638 1.0164 -0.2017 -1.3004 + 7076TIP3 OH240096 5.619 3.809 9.976 0.1412 1.1760 -0.3471 + 7076TIP3 H140097 5.659 3.860 10.046 -1.2103 0.8487 0.7053 + 7076TIP3 H240098 5.537 3.776 10.014 -0.7634 1.2045 -2.1646 + 7077TIP3 OH240099 3.742 3.837 1.029 -0.3154 -0.0254 -0.3440 + 7077TIP3 H140100 3.809 3.824 1.096 -0.9697 -1.4804 0.0903 + 7077TIP3 H240101 3.788 3.877 0.956 0.7942 -0.0270 0.3223 + 7078TIP3 OH240102 1.819 5.416 2.624 0.1020 -0.0302 -0.1261 + 7078TIP3 H140103 1.728 5.433 2.651 -0.1327 -1.0838 -0.2024 + 7078TIP3 H240104 1.862 5.384 2.703 -0.2182 -1.7480 -0.5992 + 7079TIP3 OH240105 0.063 0.491 7.605 0.4483 0.7666 0.3110 + 7079TIP3 H140106 0.094 0.531 7.524 4.3815 0.5203 1.4837 + 7079TIP3 H240107 0.050 0.564 7.665 2.0436 0.7365 0.7439 + 7080TIP3 OH240108 3.387 4.404 8.441 0.0437 0.0448 0.0765 + 7080TIP3 H140109 3.467 4.443 8.477 0.5387 -0.3280 -0.5963 + 7080TIP3 H240110 3.338 4.375 8.518 0.3432 0.6850 0.5182 + 7081TIP3 OH240111 1.758 0.078 7.300 0.0354 0.0797 0.0024 + 7081TIP3 H140112 1.833 0.118 7.256 0.9955 -1.7614 -0.1321 + 7081TIP3 H240113 1.684 0.098 7.243 0.4542 1.5941 -0.0673 + 7082TIP3 OH240114 4.709 1.814 1.917 0.5824 -0.5287 0.1634 + 7082TIP3 H140115 4.756 1.894 1.892 2.2164 -1.1702 1.0155 + 7082TIP3 H240116 4.760 1.778 1.989 -1.7220 -0.8470 1.7360 + 7083TIP3 OH240117 4.440 3.174 8.615 0.1744 -0.2312 0.3160 + 7083TIP3 H140118 4.400 3.258 8.640 0.4867 0.3282 -0.9709 + 7083TIP3 H240119 4.420 3.165 8.522 2.0852 -0.4880 -0.1028 + 7084TIP3 OH240120 2.088 3.984 2.365 -0.1043 -0.1184 0.1578 + 7084TIP3 H140121 2.125 3.992 2.453 2.4937 -0.4722 -0.8058 + 7084TIP3 H240122 2.069 3.891 2.355 1.4450 -0.4230 -0.2684 + 7085TIP3 OH240123 6.102 4.504 7.570 0.5777 -0.2489 0.2290 + 7085TIP3 H140124 6.114 4.464 7.656 0.9340 1.1375 0.8619 + 7085TIP3 H240125 6.015 4.476 7.542 0.6128 -1.0274 0.8663 + 7086TIP3 OH240126 5.991 6.358 8.656 0.2333 -0.2524 0.0680 + 7086TIP3 H140127 5.974 6.292 8.589 1.0268 -0.4832 0.0745 + 7086TIP3 H240128 6.034 6.430 8.608 -0.0434 -0.0185 0.1695 + 7087TIP3 OH240129 5.606 0.057 1.606 0.7036 0.3833 0.2133 + 7087TIP3 H140130 5.666 0.021 1.671 -0.4659 -0.2398 0.9747 + 7087TIP3 H240131 5.646 0.035 1.522 0.9798 -0.9979 0.6858 + 7088TIP3 OH240132 4.648 4.170 1.479 -0.6529 -0.4222 0.0933 + 7088TIP3 H140133 4.656 4.225 1.557 -0.3228 0.1844 -0.3624 + 7088TIP3 H240134 4.738 4.143 1.459 -0.8626 -1.5124 0.5826 + 7089TIP3 OH240135 4.289 5.605 7.452 -0.1676 -0.2555 0.2475 + 7089TIP3 H140136 4.259 5.684 7.407 0.2857 -1.3813 -2.1662 + 7089TIP3 H240137 4.210 5.552 7.462 0.1093 -1.1006 -1.6472 + 7090TIP3 OH240138 1.387 6.504 6.561 -0.5553 -0.0429 0.0663 + 7090TIP3 H140139 1.414 6.594 6.544 0.6198 -0.5089 -0.6625 + 7090TIP3 H240140 1.291 6.506 6.552 -0.4481 0.8874 -1.1375 + 7091TIP3 OH240141 1.370 3.413 6.829 -0.4690 0.7084 -0.0620 + 7091TIP3 H140142 1.370 3.465 6.748 -0.2435 -1.9101 -1.8796 + 7091TIP3 H240143 1.282 3.377 6.834 -0.2300 0.1712 0.3814 + 7092TIP3 OH240144 4.951 0.709 2.911 -0.0906 0.4385 0.0779 + 7092TIP3 H140145 4.857 0.710 2.894 -0.0972 -0.7200 -0.0143 + 7092TIP3 H240146 4.965 0.631 2.965 0.9166 0.1374 -0.5830 + 7093TIP3 OH240147 0.456 4.953 0.996 0.0003 0.2215 -0.0890 + 7093TIP3 H140148 0.374 5.001 0.991 0.0379 0.2938 -0.0188 + 7093TIP3 H240149 0.513 4.995 0.932 0.1824 0.5643 0.2891 + 7094TIP3 OH240150 4.421 3.781 3.103 0.0849 0.2674 0.6913 + 7094TIP3 H140151 4.489 3.817 3.160 0.1335 -0.7459 1.2902 + 7094TIP3 H240152 4.396 3.699 3.144 -0.7480 0.1056 -0.1068 + 7095TIP3 OH240153 3.930 4.076 2.613 -0.3618 0.3036 0.1165 + 7095TIP3 H140154 3.854 4.067 2.672 -1.0274 -0.0952 -0.7673 + 7095TIP3 H240155 4.005 4.083 2.672 -1.1519 1.4900 1.0286 + 7096TIP3 OH240156 4.310 0.581 9.800 -0.9403 -0.3759 -0.2453 + 7096TIP3 H140157 4.390 0.631 9.783 -0.5727 -0.0736 2.1241 + 7096TIP3 H240158 4.340 0.491 9.812 -0.7357 -0.0909 1.7548 + 7097TIP3 OH240159 1.310 2.373 9.234 0.0517 -1.1411 0.1941 + 7097TIP3 H140160 1.222 2.338 9.243 -0.2521 -0.8185 -1.3218 + 7097TIP3 H240161 1.300 2.467 9.248 0.7904 -1.4507 3.7818 + 7098TIP3 OH240162 2.650 6.243 1.387 -0.0801 0.7410 0.0540 + 7098TIP3 H140163 2.700 6.162 1.399 -0.1101 0.7444 0.2111 + 7098TIP3 H240164 2.655 6.286 1.472 1.5232 1.8188 -0.5522 + 7099TIP3 OH240165 5.482 5.376 7.485 0.2459 -0.2179 0.5487 + 7099TIP3 H140166 5.519 5.436 7.550 0.9085 -1.0066 0.9321 + 7099TIP3 H240167 5.388 5.375 7.503 0.2309 0.6833 0.5428 + 7100TIP3 OH240168 0.646 3.129 8.345 -0.0546 -0.0932 -0.3659 + 7100TIP3 H140169 0.552 3.134 8.327 -0.5994 0.3317 2.1740 + 7100TIP3 H240170 0.660 3.038 8.371 0.4191 -0.3681 -1.5720 + 7101TIP3 OH240171 2.501 4.813 2.817 -0.0069 0.0766 0.5718 + 7101TIP3 H140172 2.592 4.785 2.815 0.4606 1.4326 1.3358 + 7101TIP3 H240173 2.459 4.752 2.878 0.2678 -0.8316 -0.1203 + 7102TIP3 OH240174 4.133 1.926 2.566 -0.5039 0.8410 0.0327 + 7102TIP3 H140175 4.061 1.924 2.630 -1.1430 -0.5299 -0.6866 + 7102TIP3 H240176 4.097 1.976 2.492 -0.0232 1.7911 0.4213 + 7103TIP3 OH240177 6.576 1.902 7.458 -0.5353 0.2094 0.0838 + 7103TIP3 H140178 6.513 1.960 7.416 0.7668 0.7952 -1.1636 + 7103TIP3 H240179 6.595 1.835 7.393 -1.6979 -1.4336 1.3544 + 7104TIP3 OH240180 2.720 0.501 0.297 0.0655 -0.7190 0.2005 + 7104TIP3 H140181 2.648 0.535 0.246 -0.9080 -3.7077 -0.6207 + 7104TIP3 H240182 2.689 0.417 0.330 2.9318 -1.8516 0.3333 + 7105TIP3 OH240183 0.696 0.550 8.630 -0.1469 0.4654 -0.0347 + 7105TIP3 H140184 0.605 0.551 8.660 -0.1496 -0.0946 -0.0102 + 7105TIP3 H240185 0.715 0.457 8.614 0.2437 0.6307 -0.5707 + 7106TIP3 OH240186 3.768 2.784 0.355 0.1537 0.1341 -0.0489 + 7106TIP3 H140187 3.762 2.872 0.393 0.1768 -0.0946 0.4837 + 7106TIP3 H240188 3.677 2.757 0.343 0.1225 -0.5733 1.6561 + 7107TIP3 OH240189 0.887 0.071 1.168 -0.1607 -0.3493 -0.3644 + 7107TIP3 H140190 0.833 0.148 1.187 0.2005 0.0904 -1.0478 + 7107TIP3 H240191 0.919 0.042 1.253 -1.2321 -0.4408 0.0179 + 7108TIP3 OH240192 3.960 4.835 1.106 -0.3024 -0.1087 -0.2035 + 7108TIP3 H140193 3.984 4.784 1.183 2.1361 0.4958 -0.5049 + 7108TIP3 H240194 3.911 4.910 1.141 0.3752 -0.0845 0.7313 + 7109TIP3 OH240195 3.320 0.242 8.673 -0.3768 -0.4917 -0.1844 + 7109TIP3 H140196 3.361 0.243 8.587 2.1303 -0.6011 0.9103 + 7109TIP3 H240197 3.386 0.203 8.731 -0.8263 2.0244 2.2650 + 7110TIP3 OH240198 2.698 3.315 0.239 0.0838 -0.0045 -0.1270 + 7110TIP3 H140199 2.638 3.350 0.304 -1.9707 -2.1333 -0.7377 + 7110TIP3 H240200 2.679 3.363 0.159 -0.9762 -0.7941 -0.3619 + 7111TIP3 OH240201 4.887 1.237 0.028 -0.2290 -0.2806 0.0114 + 7111TIP3 H140202 4.846 1.297 0.090 0.3354 0.3344 -0.1950 + 7111TIP3 H240203 4.827 1.162 0.023 0.1822 -0.8004 2.0308 + 7112TIP3 OH240204 3.562 1.499 0.491 0.4474 0.1139 -0.3659 + 7112TIP3 H140205 3.629 1.482 0.556 -0.1244 -1.3131 -0.1099 + 7112TIP3 H240206 3.525 1.413 0.472 0.4022 0.5276 -2.3661 + 7113TIP3 OH240207 2.376 1.678 7.337 -0.2911 0.4919 0.3373 + 7113TIP3 H140208 2.335 1.672 7.251 0.6254 1.6264 -0.2247 + 7113TIP3 H240209 2.419 1.593 7.349 0.8408 0.8152 -1.0434 + 7114TIP3 OH240210 1.531 0.438 6.566 -0.2067 -0.1314 -0.0230 + 7114TIP3 H140211 1.508 0.531 6.569 -1.9934 -0.5447 -0.2039 + 7114TIP3 H240212 1.450 0.392 6.586 0.8250 -1.6628 0.8453 + 7115TIP3 OH240213 3.192 2.027 1.113 -0.0823 0.1546 0.1689 + 7115TIP3 H140214 3.217 1.984 1.031 1.4589 0.9908 0.1592 + 7115TIP3 H240215 3.096 2.020 1.116 -0.4248 1.9707 -2.7785 + 7116TIP3 OH240216 5.638 5.081 0.088 -0.3534 0.2895 0.6922 + 7116TIP3 H140217 5.578 5.156 0.088 0.4630 1.0164 2.8647 + 7116TIP3 H240218 5.723 5.119 0.064 -0.2308 -0.2485 0.2559 + 7117TIP3 OH240219 2.522 5.802 2.630 0.2601 0.0154 -0.1396 + 7117TIP3 H140220 2.607 5.764 2.653 0.6442 1.1429 0.3620 + 7117TIP3 H240221 2.464 5.726 2.621 1.3228 -0.7823 -0.5636 + 7118TIP3 OH240222 6.005 2.410 2.300 -0.0409 -0.3501 -0.2318 + 7118TIP3 H140223 5.918 2.424 2.337 -0.3397 -1.1755 -0.6197 + 7118TIP3 H240224 6.053 2.365 2.370 -0.0756 -0.3556 -0.2113 + 7119TIP3 OH240225 3.674 5.091 2.153 0.5448 -0.5892 -0.0029 + 7119TIP3 H140226 3.604 5.025 2.153 -1.3081 1.2199 -2.0399 + 7119TIP3 H240227 3.651 5.150 2.225 1.2023 -1.1409 0.6750 + 7120TIP3 OH240228 4.869 4.029 0.103 -0.0059 -0.7956 0.4572 + 7120TIP3 H140229 4.938 4.019 0.168 -0.2353 -0.8007 0.6988 + 7120TIP3 H240230 4.860 4.123 0.091 0.3117 -0.8025 0.1368 + 7121TIP3 OH240231 1.253 5.691 0.078 0.3485 0.2094 0.3071 + 7121TIP3 H140232 1.170 5.718 0.117 0.7433 1.8055 0.0798 + 7121TIP3 H240233 1.239 5.698 -0.016 0.6545 0.1800 0.2597 + 7122TIP3 OH240234 4.353 6.502 0.859 -0.1422 0.0534 -0.2260 + 7122TIP3 H140235 4.407 6.457 0.924 0.3434 1.3936 0.3178 + 7122TIP3 H240236 4.349 6.440 0.785 1.1742 -0.5555 0.1748 + 7123TIP3 OH240237 1.476 4.406 6.928 0.4543 0.2401 -0.1290 + 7123TIP3 H140238 1.554 4.369 6.969 1.5467 0.7873 -1.6211 + 7123TIP3 H240239 1.426 4.329 6.899 0.3965 -0.1155 0.8532 + 7124TIP3 OH240240 4.764 0.202 2.861 -0.4898 -0.0244 0.3128 + 7124TIP3 H140241 4.685 0.248 2.891 -0.2890 0.3389 0.2938 + 7124TIP3 H240242 4.796 0.156 2.938 -0.2118 0.5642 0.5573 + 7125TIP3 OH240243 5.366 5.189 8.829 0.0502 -0.9697 -0.0869 + 7125TIP3 H140244 5.293 5.251 8.830 1.4505 0.9053 -2.3062 + 7125TIP3 H240245 5.417 5.210 8.907 -0.9636 -1.2695 0.6685 + 7126TIP3 OH240246 0.355 3.199 8.404 -0.6668 -0.2942 0.0646 + 7126TIP3 H140247 0.354 3.240 8.490 -1.1084 0.2576 -0.1932 + 7126TIP3 H240248 0.265 3.172 8.389 -0.6396 -0.1880 -0.3150 + 7127TIP3 OH240249 2.523 4.092 9.532 0.0596 0.2504 0.1853 + 7127TIP3 H140250 2.575 4.076 9.611 -0.6929 1.6173 0.9862 + 7127TIP3 H240251 2.463 4.017 9.527 0.5812 -0.1908 0.5155 + 7128TIP3 OH240252 0.257 1.985 7.671 0.0160 -0.8348 -0.1328 + 7128TIP3 H140253 0.164 1.964 7.666 0.1207 -2.0384 1.6741 + 7128TIP3 H240254 0.290 1.972 7.582 -1.8444 1.5576 -1.2785 + 7129TIP3 OH240255 2.073 4.396 2.505 0.5339 0.2910 0.0636 + 7129TIP3 H140256 1.997 4.434 2.462 -0.4612 -1.2461 0.3886 + 7129TIP3 H240257 2.062 4.417 2.598 -0.3308 -1.1915 0.3328 + 7130TIP3 OH240258 3.232 0.258 2.418 0.0832 0.1534 -0.0037 + 7130TIP3 H140259 3.226 0.224 2.329 0.4423 -1.7065 0.6266 + 7130TIP3 H240260 3.143 0.282 2.441 0.0620 1.1133 -1.0192 + 7131TIP3 OH240261 0.861 3.610 2.240 -0.0625 -0.1580 0.4389 + 7131TIP3 H140262 0.881 3.701 2.216 1.3437 -1.1037 -2.5110 + 7131TIP3 H240263 0.925 3.588 2.307 -0.1166 0.8642 0.8471 + 7132TIP3 OH240264 5.526 3.737 2.235 -0.8394 -0.5924 -0.2868 + 7132TIP3 H140265 5.499 3.683 2.161 -2.1521 0.5902 -0.7084 + 7132TIP3 H240266 5.621 3.724 2.241 -0.5826 -0.1811 -2.6131 + 7133TIP3 OH240267 3.131 5.804 8.958 0.2934 0.3846 0.1109 + 7133TIP3 H140268 3.072 5.754 8.902 -0.9629 2.3769 -0.4104 + 7133TIP3 H240269 3.204 5.743 8.975 -0.0477 -0.8460 -2.3330 + 7134TIP3 OH240270 6.466 2.739 0.275 -0.3346 0.1569 0.2212 + 7134TIP3 H140271 6.558 2.728 0.250 0.0476 -0.5043 1.8404 + 7134TIP3 H240272 6.450 2.834 0.269 -0.2529 0.0766 -2.3149 + 7135TIP3 OH240273 5.648 2.501 8.178 0.2553 0.3898 -0.6287 + 7135TIP3 H140274 5.734 2.475 8.145 0.5648 -0.4989 0.8060 + 7135TIP3 H240275 5.596 2.421 8.173 -0.5711 0.9607 -1.6483 + 7136TIP3 OH240276 5.291 2.395 8.432 0.7870 -0.0656 0.3517 + 7136TIP3 H140277 5.318 2.483 8.457 -1.0244 0.7011 -0.2387 + 7136TIP3 H240278 5.247 2.360 8.509 1.3934 -0.4275 0.5432 + 7137TIP3 OH240279 0.271 3.574 2.774 -0.5478 -0.0673 0.1279 + 7137TIP3 H140280 0.266 3.663 2.809 -0.7308 -0.4513 1.0801 + 7137TIP3 H240281 0.209 3.524 2.826 -0.0101 -0.8903 -0.0109 + 7138TIP3 OH240282 4.915 4.711 2.244 0.2462 0.0447 0.9346 + 7138TIP3 H140283 4.861 4.746 2.315 -2.6288 -1.3365 -0.3631 + 7138TIP3 H240284 4.936 4.787 2.191 -0.8437 0.6166 1.2766 + 7139TIP3 OH240285 4.510 5.703 2.011 0.2024 -0.0936 -0.2776 + 7139TIP3 H140286 4.469 5.618 2.025 0.2386 -0.0458 0.1554 + 7139TIP3 H240287 4.464 5.761 2.073 -0.2716 0.3446 -1.0257 + 7140TIP3 OH240288 1.086 6.283 8.896 0.1187 0.1359 0.4794 + 7140TIP3 H140289 1.072 6.318 8.985 0.2652 -0.6227 0.8048 + 7140TIP3 H240290 1.128 6.355 8.849 1.1365 0.1375 1.3651 + 7141TIP3 OH240291 1.293 1.469 0.389 -0.2324 0.2878 -0.4220 + 7141TIP3 H140292 1.212 1.422 0.412 -0.6379 1.0636 -0.2264 + 7141TIP3 H240293 1.310 1.526 0.464 0.4166 0.2449 -0.5321 + 7142TIP3 OH240294 3.142 2.709 7.876 0.1308 0.5821 -0.0223 + 7142TIP3 H140295 3.152 2.802 7.899 -1.6862 1.4065 -2.1389 + 7142TIP3 H240296 3.203 2.696 7.803 -0.1149 0.3402 -0.1871 + 7143TIP3 OH240297 5.551 0.629 7.973 0.6255 0.0979 0.2105 + 7143TIP3 H140298 5.517 0.645 8.061 -0.8903 -0.5208 -0.2374 + 7143TIP3 H240299 5.586 0.540 7.977 1.1393 0.2976 0.3378 + 7144TIP3 OH240300 5.180 4.654 8.633 0.8023 -0.2492 0.1894 + 7144TIP3 H140301 5.091 4.620 8.623 0.3683 1.1023 -0.6920 + 7144TIP3 H240302 5.223 4.591 8.691 -0.2869 -1.7136 -0.5340 + 7145TIP3 OH240303 3.176 1.425 2.588 -0.2536 0.0380 0.2064 + 7145TIP3 H140304 3.244 1.484 2.622 0.4428 -1.2542 1.1570 + 7145TIP3 H240305 3.106 1.429 2.654 0.1094 -0.7146 0.6595 + 7146TIP3 OH240306 5.075 5.962 2.675 -0.2838 -0.4948 -1.2135 + 7146TIP3 H140307 5.101 5.909 2.750 0.0539 0.6274 -0.5159 + 7146TIP3 H240308 4.983 5.984 2.692 0.1328 0.7654 -0.4981 + 7147TIP3 OH240309 4.978 4.700 1.608 0.1628 0.0587 -0.3809 + 7147TIP3 H140310 5.029 4.624 1.635 0.4212 0.0189 -0.9736 + 7147TIP3 H240311 4.908 4.706 1.674 0.6184 -0.1973 0.1311 + 7148TIP3 OH240312 3.434 6.593 8.819 0.4660 0.1323 -0.2125 + 7148TIP3 H140313 3.364 6.594 8.753 -0.7733 1.6096 1.0396 + 7148TIP3 H240314 3.484 6.672 8.803 1.9443 -0.9436 -1.1269 + 7149TIP3 OH240315 4.385 1.485 9.070 -0.5956 -0.1138 0.4082 + 7149TIP3 H140316 4.411 1.415 9.129 0.7351 -0.3651 -0.4356 + 7149TIP3 H240317 4.291 1.475 9.061 -0.4128 -1.9504 0.1320 + 7150TIP3 OH240318 0.202 0.495 9.833 0.5104 -0.4592 -0.4018 + 7150TIP3 H140319 0.261 0.470 9.761 -0.4073 0.2435 -1.4405 + 7150TIP3 H240320 0.230 0.583 9.857 0.5433 -0.5285 -0.1870 + 7151TIP3 OH240321 2.264 0.058 9.707 0.6343 -0.1305 -0.1190 + 7151TIP3 H140322 2.251 0.089 9.797 1.5657 -0.5875 0.1877 + 7151TIP3 H240323 2.266 0.137 9.654 0.6363 0.1804 0.3428 + 7152TIP3 OH240324 0.559 6.605 1.217 0.2347 -0.1175 -0.2520 + 7152TIP3 H140325 0.618 6.582 1.289 -0.0928 0.2838 0.1519 + 7152TIP3 H240326 0.471 6.597 1.255 0.0212 -0.8558 -0.8927 + 7153TIP3 OH240327 3.741 0.243 1.306 -0.5040 0.3803 -0.4363 + 7153TIP3 H140328 3.787 0.222 1.225 0.5072 -1.1951 0.4870 + 7153TIP3 H240329 3.651 0.213 1.291 -0.0444 -1.0035 -0.5997 + 7154TIP3 OH240330 2.226 2.866 8.596 0.5259 -0.5446 -0.3703 + 7154TIP3 H140331 2.139 2.904 8.584 0.0026 -1.5216 0.1989 + 7154TIP3 H240332 2.260 2.907 8.676 -0.2364 -1.5849 0.5188 + 7155TIP3 OH240333 2.781 6.356 9.924 -0.1903 0.8561 -0.6552 + 7155TIP3 H140334 2.772 6.383 9.833 -1.1688 0.1295 -0.7926 + 7155TIP3 H240335 2.728 6.419 9.973 -0.2768 0.7967 -0.6724 + 7156TIP3 OH240336 0.023 4.488 8.862 -0.4013 -0.2492 0.2744 + 7156TIP3 H140337 0.097 4.549 8.858 -2.3383 2.2417 -2.6065 + 7156TIP3 H240338 -0.034 4.526 8.929 -0.9479 0.3336 -0.5024 + 7157TIP3 OH240339 2.335 2.828 0.634 -0.4670 -0.2663 0.1838 + 7157TIP3 H140340 2.412 2.816 0.578 0.1007 0.1108 0.8790 + 7157TIP3 H240341 2.363 2.800 0.721 -0.4709 1.7760 0.8915 + 7158TIP3 OH240342 1.175 0.831 8.014 0.3891 0.1712 0.1879 + 7158TIP3 H140343 1.172 0.782 7.932 -0.8906 1.9511 -0.8963 + 7158TIP3 H240344 1.101 0.798 8.066 -0.8647 1.3407 -0.8030 + 7159TIP3 OH240345 6.015 2.775 0.991 -0.2002 -0.3258 0.5468 + 7159TIP3 H140346 6.064 2.777 0.909 0.2103 -0.4930 0.7861 + 7159TIP3 H240347 5.926 2.751 0.964 -0.1711 0.0437 0.1054 + 7160TIP3 OH240348 1.964 5.873 1.101 1.0719 0.0025 0.1882 + 7160TIP3 H140349 2.011 5.944 1.144 -2.5846 3.3575 -0.6965 + 7160TIP3 H240350 1.889 5.855 1.159 -0.9149 0.7200 -1.9895 + 7161TIP3 OH240351 4.705 2.914 1.195 -0.7162 -0.2029 -0.0190 + 7161TIP3 H140352 4.737 2.970 1.125 1.0397 -0.2850 0.6709 + 7161TIP3 H240353 4.612 2.938 1.204 -0.2562 1.9470 -0.3466 + 7162TIP3 OH240354 1.199 0.382 9.760 -0.1647 0.2495 0.0062 + 7162TIP3 H140355 1.274 0.423 9.717 1.4003 -2.3022 0.1202 + 7162TIP3 H240356 1.212 0.399 9.853 -0.5663 1.0848 -0.0836 + 7163TIP3 OH240357 1.988 5.061 9.795 0.0674 -0.1015 -0.2819 + 7163TIP3 H140358 2.013 5.102 9.712 -0.1675 -0.9125 -0.7561 + 7163TIP3 H240359 1.893 5.072 9.800 -0.0177 -0.6993 -0.4803 + 7164TIP3 OH240360 4.980 3.041 8.744 0.0010 0.1355 0.4005 + 7164TIP3 H140361 4.902 3.013 8.791 -0.2709 0.0747 -0.0853 + 7164TIP3 H240362 4.952 3.116 8.692 -0.1011 -0.7752 -0.8975 + 7165TIP3 OH240363 1.594 5.281 6.366 -0.2123 -0.3102 0.3042 + 7165TIP3 H140364 1.514 5.257 6.412 -1.5621 0.3765 -1.5505 + 7165TIP3 H240365 1.591 5.229 6.285 -0.1844 1.6304 -1.0154 + 7166TIP3 OH240366 1.727 0.360 0.189 0.3200 0.3954 0.7132 + 7166TIP3 H140367 1.646 0.399 0.219 -0.7231 -0.4795 -0.8256 + 7166TIP3 H240368 1.755 0.414 0.115 -0.1958 -0.6549 -0.2980 + 7167TIP3 OH240369 5.657 5.621 1.318 0.3152 -0.3254 0.4766 + 7167TIP3 H140370 5.683 5.532 1.294 1.0581 -0.0107 0.1051 + 7167TIP3 H240371 5.571 5.633 1.277 0.5408 -0.6083 -0.0858 + 7168TIP3 OH240372 5.975 2.665 2.034 0.2630 -0.1190 -0.7931 + 7168TIP3 H140373 5.999 2.573 2.052 -0.9307 -0.4700 -0.9180 + 7168TIP3 H240374 5.922 2.690 2.110 0.4493 0.4269 -0.8424 + 7169TIP3 OH240375 6.242 0.311 1.526 -0.0937 0.6499 0.2423 + 7169TIP3 H140376 6.203 0.398 1.526 -1.7337 -0.0467 0.2921 + 7169TIP3 H240377 6.301 0.311 1.602 0.1534 1.7902 0.0702 + 7170TIP3 OH240378 2.066 3.725 8.771 -0.5813 -0.2270 -0.1768 + 7170TIP3 H140379 2.112 3.792 8.822 -0.2416 -1.4961 1.2731 + 7170TIP3 H240380 2.118 3.714 8.692 -2.0520 3.0489 -1.8046 + 7171TIP3 OH240381 3.964 2.804 8.189 -0.1951 -0.4077 -0.5253 + 7171TIP3 H140382 4.034 2.852 8.145 -0.0321 -2.2202 -2.3722 + 7171TIP3 H240383 3.891 2.805 8.127 -1.3183 0.1404 0.7436 + 7172TIP3 OH240384 1.986 5.735 8.152 -0.1411 0.2238 1.1688 + 7172TIP3 H140385 1.924 5.808 8.150 0.0803 0.4017 -0.1463 + 7172TIP3 H240386 2.063 5.771 8.195 -1.2056 -0.2574 3.6567 + 7173TIP3 OH240387 4.032 3.174 0.316 0.5216 -0.5648 -0.5951 + 7173TIP3 H140388 4.042 3.246 0.379 1.6390 -1.4557 0.2830 + 7173TIP3 H240389 3.940 3.177 0.290 0.4946 1.0375 -0.4086 + 7174TIP3 OH240390 6.648 5.519 6.364 -0.6206 -0.2143 0.0709 + 7174TIP3 H140391 6.647 5.427 6.390 1.7386 -0.3739 -0.1678 + 7174TIP3 H240392 6.681 5.518 6.274 2.0960 0.9437 0.9393 + 7175TIP3 OH240393 0.521 2.114 1.570 0.1708 -0.2239 -0.4661 + 7175TIP3 H140394 0.466 2.047 1.530 -1.1839 -0.8369 2.1917 + 7175TIP3 H240395 0.462 2.187 1.585 1.4818 1.4303 -2.7020 + 7176TIP3 OH240396 6.571 0.681 2.370 0.0821 0.1159 0.2979 + 7176TIP3 H140397 6.590 0.767 2.407 0.0360 0.4890 -0.5445 + 7176TIP3 H240398 6.508 0.697 2.300 1.3002 -0.3982 -0.9594 + 7177TIP3 OH240399 4.820 1.516 8.302 -1.1698 -0.2875 -0.2362 + 7177TIP3 H140400 4.868 1.556 8.229 -1.0153 0.1298 0.0959 + 7177TIP3 H240401 4.743 1.478 8.261 -1.4756 0.6145 -0.5152 + 7178TIP3 OH240402 4.550 4.844 9.511 0.6519 -0.3045 -0.1539 + 7178TIP3 H140403 4.463 4.878 9.533 0.5632 -0.4320 -0.3047 + 7178TIP3 H240404 4.565 4.873 9.421 0.3415 -1.1194 -0.4828 + 7179TIP3 OH240405 5.921 4.971 0.580 -0.6331 0.2127 0.6326 + 7179TIP3 H140406 6.012 4.948 0.598 -1.0797 -2.8401 -0.4475 + 7179TIP3 H240407 5.871 4.927 0.649 -1.3840 1.4099 0.8917 + 7180TIP3 OH240408 0.475 4.157 8.341 -0.0487 0.5660 -0.7688 + 7180TIP3 H140409 0.508 4.216 8.408 -1.1948 -0.9457 1.2202 + 7180TIP3 H240410 0.547 4.096 8.326 -0.5250 -0.4137 0.7488 + 7181TIP3 OH240411 5.880 5.131 1.249 -0.7001 -0.0058 0.1973 + 7181TIP3 H140412 5.975 5.134 1.244 -0.6584 0.5839 1.1135 + 7181TIP3 H240413 5.853 5.088 1.168 0.3560 -0.4972 0.0929 + 7182TIP3 OH240414 3.141 3.309 2.411 0.2529 0.7218 0.2035 + 7182TIP3 H140415 3.199 3.382 2.432 1.5833 -0.4404 0.6908 + 7182TIP3 H240416 3.179 3.269 2.333 0.4998 -0.4384 0.8902 + 7183TIP3 OH240417 6.377 0.075 0.730 0.8663 0.0631 0.0430 + 7183TIP3 H140418 6.325 0.154 0.712 -0.4535 -0.6121 0.7234 + 7183TIP3 H240419 6.419 0.055 0.646 -0.3465 0.3938 -0.6759 + 7184TIP3 OH240420 0.121 1.653 2.727 -0.0845 -0.1881 -0.2326 + 7184TIP3 H140421 0.040 1.613 2.757 -0.7316 -0.3080 -2.0599 + 7184TIP3 H240422 0.184 1.580 2.725 1.0037 0.3733 3.9256 + 7185TIP3 OH240423 2.538 4.864 1.261 -0.5093 -0.3591 -0.5517 + 7185TIP3 H140424 2.544 4.956 1.235 -0.1307 -0.1984 0.0713 + 7185TIP3 H240425 2.580 4.816 1.189 0.5997 0.0778 -0.2322 + 7186TIP3 OH240426 3.678 3.670 7.647 -0.2167 -0.2702 -0.1187 + 7186TIP3 H140427 3.759 3.717 7.628 -0.6721 0.3689 -0.5504 + 7186TIP3 H240428 3.664 3.682 7.741 -0.2129 0.2933 -0.1843 + 7187TIP3 OH240429 3.213 0.818 8.505 -0.3215 -0.5909 0.3746 + 7187TIP3 H140430 3.211 0.738 8.558 -1.0080 0.0690 1.3694 + 7187TIP3 H240431 3.299 0.856 8.524 -0.8882 0.0877 1.7340 + 7188TIP3 OH240432 0.416 5.264 9.933 -0.2660 0.2099 0.4879 + 7188TIP3 H140433 0.496 5.304 9.898 -0.2972 3.1522 3.2669 + 7188TIP3 H240434 0.433 5.256 10.027 -3.6015 2.2657 1.4318 + 7189TIP3 OH240435 4.256 0.474 0.260 0.0419 0.3268 0.4766 + 7189TIP3 H140436 4.190 0.433 0.315 -0.1373 -0.9227 -0.6163 + 7189TIP3 H240437 4.211 0.491 0.177 1.4964 -2.2692 -0.9657 + 7190TIP3 OH240438 0.559 6.646 7.856 0.2325 0.2743 -1.0475 + 7190TIP3 H140439 0.567 6.559 7.818 -2.3798 -0.7903 0.5566 + 7190TIP3 H240440 0.466 6.667 7.849 0.5463 2.2478 0.0201 + 7191TIP3 OH240441 4.121 0.645 2.283 0.1695 -0.3171 -0.2816 + 7191TIP3 H140442 4.080 0.725 2.250 0.5349 -0.0780 -0.1673 + 7191TIP3 H240443 4.211 0.650 2.251 -0.2765 -1.5969 -1.8668 + 7192TIP3 OH240444 4.258 3.792 1.138 0.4141 0.4427 -0.8199 + 7192TIP3 H140445 4.309 3.872 1.151 1.3424 -0.2660 0.1099 + 7192TIP3 H240446 4.310 3.724 1.181 -0.7187 -0.5303 -0.9542 + 7193TIP3 OH240447 3.702 3.515 0.481 0.0788 -0.2561 0.0200 + 7193TIP3 H140448 3.625 3.552 0.438 0.2004 -0.8945 -0.7706 + 7193TIP3 H240449 3.769 3.583 0.473 -0.4409 0.3834 0.8869 + 7194TIP3 OH240450 3.817 4.439 9.211 0.1243 0.3785 0.1084 + 7194TIP3 H140451 3.771 4.371 9.259 2.1793 -2.3385 -1.5213 + 7194TIP3 H240452 3.898 4.453 9.260 -0.8341 2.7535 1.1655 + 7195TIP3 OH240453 3.200 4.784 0.430 0.0290 -0.2176 -0.3228 + 7195TIP3 H140454 3.179 4.803 0.522 -3.5185 -1.4377 -0.7196 + 7195TIP3 H240455 3.261 4.711 0.433 0.4884 0.1991 1.0572 + 7196TIP3 OH240456 6.316 3.716 8.156 -0.3510 -0.3870 0.5159 + 7196TIP3 H140457 6.338 3.712 8.249 0.5071 -0.4432 0.3187 + 7196TIP3 H240458 6.222 3.700 8.153 -0.3731 -0.4659 1.3652 + 7197TIP3 OH240459 4.578 4.497 2.345 -0.0664 -0.0109 -0.1769 + 7197TIP3 H140460 4.666 4.470 2.317 0.1838 -1.0591 1.4838 + 7197TIP3 H240461 4.561 4.577 2.296 1.4667 -0.2415 -1.1671 + 7198TIP3 OH240462 5.045 3.170 7.095 -0.7451 -0.3647 0.0123 + 7198TIP3 H140463 5.084 3.258 7.094 -0.2316 -0.5739 0.7451 + 7198TIP3 H240464 4.981 3.172 7.024 -0.4271 0.4600 -0.2740 + 7199TIP3 OH240465 1.884 3.367 1.875 0.2634 -1.1764 -0.3650 + 7199TIP3 H140466 1.952 3.359 1.942 -0.0115 0.5863 0.1991 + 7199TIP3 H240467 1.806 3.331 1.916 -0.0603 0.4671 0.5936 + 7200TIP3 OH240468 0.465 5.206 8.530 0.0803 0.1389 0.0721 + 7200TIP3 H140469 0.395 5.203 8.596 -1.3397 -0.1200 -1.3641 + 7200TIP3 H240470 0.445 5.283 8.477 1.0985 0.2595 -0.1517 + 7201TIP3 OH240471 5.576 1.134 1.603 0.3191 0.0978 0.6612 + 7201TIP3 H140472 5.521 1.146 1.680 -0.6087 0.0608 0.0255 + 7201TIP3 H240473 5.516 1.103 1.535 1.3067 -0.9073 0.2088 + 7202TIP3 OH240474 2.746 1.938 9.927 0.2174 0.2639 0.2182 + 7202TIP3 H140475 2.825 1.923 9.875 -0.7417 -0.5869 -1.0522 + 7202TIP3 H240476 2.740 1.860 9.983 1.0864 1.0426 1.4490 + 7203TIP3 OH240477 4.566 2.060 9.019 0.2489 -0.5659 -0.0410 + 7203TIP3 H140478 4.531 2.043 8.932 0.8623 -1.7626 -0.0776 + 7203TIP3 H240479 4.491 2.091 9.070 -0.0580 0.3715 -1.0472 + 7204TIP3 OH240480 6.334 0.742 9.493 -0.3290 0.2339 -0.5308 + 7204TIP3 H140481 6.316 0.651 9.470 -1.0853 0.1316 0.3950 + 7204TIP3 H240482 6.429 0.747 9.499 -0.1245 0.0469 -2.6528 + 7205TIP3 OH240483 4.296 2.499 0.186 0.5902 0.2945 0.1214 + 7205TIP3 H140484 4.300 2.415 0.140 1.3996 -0.7958 2.0620 + 7205TIP3 H240485 4.232 2.485 0.256 0.2977 1.4877 0.1064 + 7206TIP3 OH240486 3.125 4.424 6.623 -0.4668 -0.0127 -0.2671 + 7206TIP3 H140487 3.212 4.385 6.616 -0.6160 -0.6637 1.1557 + 7206TIP3 H240488 3.081 4.400 6.542 1.3011 2.0195 -1.9395 + 7207TIP3 OH240489 1.753 6.493 9.253 0.6407 0.2695 0.4826 + 7207TIP3 H140490 1.701 6.509 9.331 -3.0684 -1.9434 -1.2462 + 7207TIP3 H240491 1.802 6.574 9.239 0.2709 1.2882 4.1378 + 7208TIP3 OH240492 6.503 5.469 2.104 0.1043 -0.2368 0.1023 + 7208TIP3 H140493 6.477 5.561 2.101 -3.1645 -1.0445 -2.1138 + 7208TIP3 H240494 6.431 5.425 2.149 -0.2825 -2.1113 -2.1690 + 7209TIP3 OH240495 4.682 2.853 2.897 0.3095 0.3594 -0.9444 + 7209TIP3 H140496 4.590 2.839 2.874 0.2731 2.4458 -2.3598 + 7209TIP3 H240497 4.716 2.907 2.825 2.3304 0.6336 0.1632 + 7210TIP3 OH240498 6.024 1.446 1.640 -0.3112 -0.0659 -0.1812 + 7210TIP3 H140499 6.022 1.393 1.560 -1.6466 -0.2787 -0.0382 + 7210TIP3 H240500 5.980 1.391 1.706 0.6694 0.1468 0.6791 + 7211TIP3 OH240501 5.199 5.191 1.282 0.0310 -0.1666 0.5207 + 7211TIP3 H140502 5.135 5.209 1.350 -0.3471 -0.0292 0.1332 + 7211TIP3 H240503 5.172 5.107 1.245 -0.9543 0.6917 -0.7956 + 7212TIP3 OH240504 4.278 6.659 2.393 -0.4373 -0.0502 0.1395 + 7212TIP3 H140505 4.348 6.661 2.329 0.2893 0.4380 0.9203 + 7212TIP3 H240506 4.218 6.591 2.363 0.0998 -0.1030 -0.8183 + 7213TIP3 OH240507 4.046 5.573 9.238 0.1370 -0.1658 -0.5610 + 7213TIP3 H140508 4.026 5.491 9.193 1.0832 -1.6871 1.5855 + 7213TIP3 H240509 4.088 5.546 9.319 -0.9666 2.4159 1.0045 + 7214TIP3 OH240510 2.535 3.998 7.930 0.6361 0.2968 0.4216 + 7214TIP3 H140511 2.543 3.940 8.006 0.7440 1.8921 1.6971 + 7214TIP3 H240512 2.586 3.956 7.861 1.3206 -0.7359 1.5288 + 7215TIP3 OH240513 4.996 3.195 7.413 -0.2335 -0.0448 1.0025 + 7215TIP3 H140514 4.912 3.155 7.438 -0.3247 -0.1481 0.5439 + 7215TIP3 H240515 4.975 3.249 7.336 0.1500 -0.2091 0.7784 + 7216TIP3 OH240516 3.552 5.227 9.567 0.0397 0.4888 -0.2304 + 7216TIP3 H140517 3.475 5.259 9.614 -0.8251 -0.1126 -1.2154 + 7216TIP3 H240518 3.526 5.226 9.475 1.5617 1.2096 -0.6955 + 7217TIP3 OH240519 3.152 5.380 0.354 0.0213 -0.2036 -0.4150 + 7217TIP3 H140520 3.165 5.456 0.410 -0.1297 -0.8881 0.5800 + 7217TIP3 H240521 3.166 5.305 0.412 1.7991 -0.9689 -1.7488 + 7218TIP3 OH240522 2.767 4.980 8.778 0.7851 0.3370 0.1788 + 7218TIP3 H140523 2.790 4.895 8.742 0.9463 0.1482 0.7102 + 7218TIP3 H240524 2.792 5.043 8.711 -1.1076 -0.1395 -1.0653 + 7219TIP3 OH240525 0.114 5.130 8.169 0.8608 0.6570 -0.1758 + 7219TIP3 H140526 0.088 5.108 8.079 2.2644 -0.1195 -0.4215 + 7219TIP3 H240527 0.209 5.144 8.163 1.0681 0.0151 1.2900 + 7220TIP3 OH240528 6.175 0.003 7.735 -0.0626 -0.2114 -0.4221 + 7220TIP3 H140529 6.136 -0.003 7.822 1.0376 -0.4395 0.0657 + 7220TIP3 H240530 6.106 -0.027 7.676 -0.7656 -0.2024 0.3763 + 7221TIP3 OH240531 0.943 4.922 9.582 -0.4290 0.2460 0.6031 + 7221TIP3 H140532 0.849 4.941 9.586 -0.5448 -0.0660 -0.5642 + 7221TIP3 H240533 0.951 4.833 9.616 -1.1059 -1.3784 -3.0107 + 7222TIP3 OH240534 5.032 6.090 9.292 -0.1817 0.0527 0.1553 + 7222TIP3 H140535 4.979 6.128 9.222 -0.8842 -0.7954 0.2140 + 7222TIP3 H240536 4.983 6.108 9.372 -0.4215 -0.7518 0.2063 + 7223TIP3 OH240537 4.977 5.234 1.432 -0.2999 -0.0672 0.7795 + 7223TIP3 H140538 4.980 5.234 1.528 -0.6015 -1.1827 0.8037 + 7223TIP3 H240539 4.930 5.154 1.409 0.6895 -0.3660 -0.3208 + 7224TIP3 OH240540 5.982 4.598 0.323 0.3602 -0.0259 0.3660 + 7224TIP3 H140541 6.014 4.529 0.264 0.8938 0.2958 0.2673 + 7224TIP3 H240542 6.050 4.666 0.319 -1.0615 1.4136 -1.1018 + 7225TIP3 OH240543 0.966 5.745 0.111 0.3566 -0.0734 -0.3382 + 7225TIP3 H140544 0.901 5.680 0.084 0.5634 -0.8413 0.9428 + 7225TIP3 H240545 0.966 5.741 0.207 -0.8117 3.0008 -0.1011 + 7226TIP3 OH240546 2.079 5.856 1.560 0.1960 -0.1458 -0.2598 + 7226TIP3 H140547 1.992 5.872 1.599 -0.1070 -0.8791 -0.6049 + 7226TIP3 H240548 2.073 5.766 1.528 1.4103 -0.5427 0.5742 + 7227TIP3 OH240549 2.650 5.605 9.877 -0.0708 -0.2844 0.2816 + 7227TIP3 H140550 2.675 5.533 9.935 1.5880 1.2528 1.6057 + 7227TIP3 H240551 2.555 5.607 9.880 -0.0472 -0.0006 3.3353 + 7228TIP3 OH240552 3.336 3.336 9.805 -0.0658 0.4662 -0.3851 + 7228TIP3 H140553 3.336 3.382 9.721 1.1557 -0.6046 -1.0125 + 7228TIP3 H240554 3.330 3.404 9.871 0.2526 1.4166 -1.3191 + 7229TIP3 OH240555 4.402 3.623 2.374 -0.6161 0.3420 -0.8557 + 7229TIP3 H140556 4.361 3.704 2.344 0.2457 0.7433 -0.9769 + 7229TIP3 H240557 4.461 3.598 2.303 -0.7287 -0.2866 -0.7332 + 7230TIP3 OH240558 4.457 1.514 1.494 0.1832 0.0671 -0.1167 + 7230TIP3 H140559 4.442 1.602 1.528 2.7629 1.5570 -2.3598 + 7230TIP3 H240560 4.532 1.482 1.544 0.4341 -0.0356 -0.5510 + 7231TIP3 OH240561 1.348 6.490 8.558 -0.1968 0.6314 0.1250 + 7231TIP3 H140562 1.284 6.418 8.551 -0.5233 0.6815 2.0392 + 7231TIP3 H240563 1.432 6.450 8.535 -0.2384 -0.6336 1.9862 + 7232TIP3 OH240564 2.148 2.178 8.034 0.5509 0.1283 -0.0937 + 7232TIP3 H140565 2.067 2.136 8.060 1.0449 -1.2682 -0.7003 + 7232TIP3 H240566 2.123 2.268 8.012 -0.5548 0.1433 1.1456 + 7233TIP3 OH240567 0.289 2.739 2.889 -0.2911 0.2397 -0.0062 + 7233TIP3 H140568 0.371 2.705 2.855 0.6865 0.9326 1.5441 + 7233TIP3 H240569 0.314 2.788 2.967 -1.8884 2.6484 -0.9142 + 7234TIP3 OH240570 2.629 6.122 7.907 0.3322 -0.2070 0.3629 + 7234TIP3 H140571 2.687 6.047 7.898 -1.2119 -1.3513 -0.5050 + 7234TIP3 H240572 2.657 6.182 7.837 -1.0713 -1.8831 -1.7847 + 7235TIP3 OH240573 0.570 1.877 8.665 -0.6820 -0.5568 0.1326 + 7235TIP3 H140574 0.588 1.818 8.738 -0.8038 -2.7296 -1.5009 + 7235TIP3 H240575 0.646 1.868 8.607 0.1005 2.2208 0.5770 + 7236TIP3 OH240576 3.270 2.124 7.901 0.0099 -0.2408 -0.0341 + 7236TIP3 H140577 3.296 2.177 7.826 -1.2075 -0.4490 -0.6419 + 7236TIP3 H240578 3.315 2.040 7.888 0.7254 0.1180 0.1058 + 7237TIP3 OH240579 5.357 2.246 0.954 -0.3411 0.1174 -0.2717 + 7237TIP3 H140580 5.268 2.248 0.919 0.0933 -2.3504 -1.7492 + 7237TIP3 H240581 5.398 2.170 0.912 1.7318 -0.2317 2.1238 + 7238TIP3 OH240582 5.508 3.604 7.477 -0.0126 -0.3561 -0.1713 + 7238TIP3 H140583 5.503 3.697 7.456 0.2611 -0.0668 0.9910 + 7238TIP3 H240584 5.593 3.576 7.441 0.8736 0.3416 1.3008 + 7239TIP3 OH240585 1.908 1.658 0.959 0.2908 -0.5105 0.0575 + 7239TIP3 H140586 1.851 1.581 0.959 -2.0471 1.1000 -0.0765 + 7239TIP3 H240587 1.967 1.644 0.885 1.1284 -2.9383 1.1006 + 7240TIP3 OH240588 3.589 2.120 0.724 0.3133 -0.3309 0.3770 + 7240TIP3 H140589 3.565 2.101 0.633 0.8735 0.6791 0.0005 + 7240TIP3 H240590 3.525 2.185 0.752 0.8676 0.2530 0.3039 + 7241TIP3 OH240591 5.559 5.372 2.645 -0.0686 -0.2116 -0.2463 + 7241TIP3 H140592 5.600 5.301 2.693 0.5685 0.2632 -0.0677 + 7241TIP3 H240593 5.483 5.396 2.698 -2.5598 -3.1918 -2.1330 + 7242TIP3 OH240594 1.713 5.349 9.242 -0.0723 -0.3961 0.1758 + 7242TIP3 H140595 1.739 5.295 9.316 0.1802 0.2944 0.5997 + 7242TIP3 H240596 1.622 5.371 9.258 0.2171 0.4616 0.7424 + 7243TIP3 OH240597 4.463 1.808 8.825 -0.4561 0.2130 -0.3663 + 7243TIP3 H140598 4.388 1.777 8.774 -0.5661 0.7353 -0.5269 + 7243TIP3 H240599 4.462 1.903 8.813 0.9509 0.1256 -1.3543 + 7244TIP3 OH240600 0.703 6.510 1.474 -0.3442 -0.0287 0.4780 + 7244TIP3 H140601 0.706 6.572 1.546 -0.6699 0.2111 0.2882 + 7244TIP3 H240602 0.744 6.430 1.509 -0.0994 0.2273 0.7813 + 7245TIP3 OH240603 0.125 1.776 8.645 -1.0853 0.3447 0.2503 + 7245TIP3 H140604 0.059 1.760 8.578 -1.0828 1.4953 -0.0535 + 7245TIP3 H240605 0.187 1.704 8.635 0.2486 1.7256 -2.6467 + 7246TIP3 OH240606 1.986 3.531 9.162 -0.2267 -0.3793 -0.0274 + 7246TIP3 H140607 2.072 3.494 9.181 -0.0710 -0.0221 -0.0353 + 7246TIP3 H240608 1.970 3.507 9.071 0.9987 1.7368 -0.8580 + 7247TIP3 OH240609 4.810 1.063 1.902 0.0566 -0.7659 -0.0424 + 7247TIP3 H140610 4.801 1.152 1.935 4.3618 0.2677 -1.0302 + 7247TIP3 H240611 4.783 1.068 1.811 -0.8531 -0.8415 0.2066 + 7248TIP3 OH240612 1.059 4.894 6.298 0.0990 -0.0390 0.2478 + 7248TIP3 H140613 1.114 4.972 6.310 0.3986 -0.3677 1.0392 + 7248TIP3 H240614 1.119 4.820 6.306 -0.7167 -0.5289 3.4432 + 7249TIP3 OH240615 2.498 4.741 0.546 0.1958 0.0866 0.0182 + 7249TIP3 H140616 2.430 4.752 0.613 -0.0120 0.1847 -0.2100 + 7249TIP3 H240617 2.451 4.750 0.463 0.7345 1.6217 -0.1429 + 7250TIP3 OH240618 1.781 4.869 9.048 -0.0651 -0.0328 0.2558 + 7250TIP3 H140619 1.782 4.934 9.118 0.1854 1.0683 -0.7403 + 7250TIP3 H240620 1.846 4.804 9.074 -0.0554 0.3074 1.0943 + 7251TIP3 OH240621 1.345 4.532 7.364 0.4880 0.0531 -0.3496 + 7251TIP3 H140622 1.269 4.474 7.353 -2.1052 3.0118 0.4917 + 7251TIP3 H240623 1.370 4.555 7.274 -0.1412 -0.3653 -0.6382 + 7252TIP3 OH240624 5.067 5.918 6.779 0.4113 -0.1718 0.1920 + 7252TIP3 H140625 5.042 5.970 6.702 0.9141 0.9321 0.7510 + 7252TIP3 H240626 5.118 5.978 6.833 -2.0122 -0.0871 2.6268 + 7253TIP3 OH240627 3.600 2.762 2.029 -0.3327 -0.3410 0.0441 + 7253TIP3 H140628 3.677 2.749 2.085 -0.9356 1.0433 1.2674 + 7253TIP3 H240629 3.579 2.855 2.039 -2.5741 -0.8159 0.2852 + 7254TIP3 OH240630 3.907 4.890 9.235 0.7114 0.4513 -0.0410 + 7254TIP3 H140631 3.866 4.966 9.194 -2.1425 -1.8698 -1.8711 + 7254TIP3 H240632 3.980 4.868 9.177 -0.5719 -0.1654 -1.4883 + 7255TIP3 OH240633 5.581 5.907 1.762 0.5209 -0.5555 -0.5532 + 7255TIP3 H140634 5.591 5.941 1.673 1.3815 -0.6238 -0.4976 + 7255TIP3 H240635 5.620 5.820 1.759 1.2030 -0.2857 0.0407 + 7256TIP3 OH240636 3.601 0.313 2.154 0.2631 0.5177 0.4927 + 7256TIP3 H140637 3.607 0.291 2.247 1.3552 -0.0771 0.2953 + 7256TIP3 H240638 3.564 0.235 2.113 -0.1293 0.7458 0.4056 + 7257TIP3 OH240639 1.380 3.568 1.024 0.6883 -0.1312 0.3453 + 7257TIP3 H140640 1.382 3.487 1.075 -1.6006 -1.2328 -1.1394 + 7257TIP3 H240641 1.403 3.541 0.935 0.0293 0.8690 -0.1498 + 7258TIP3 OH240642 5.404 2.993 6.995 0.2833 0.5654 0.1287 + 7258TIP3 H140643 5.491 2.953 6.992 -0.7776 -1.7956 -1.1007 + 7258TIP3 H240644 5.393 3.034 6.909 0.4897 1.6911 0.6095 + 7259TIP3 OH240645 0.225 1.673 1.051 -0.1956 -0.0432 0.3345 + 7259TIP3 H140646 0.317 1.647 1.051 0.3233 1.3652 -2.2546 + 7259TIP3 H240647 0.183 1.614 0.988 -0.5764 0.6727 -0.0998 + 7260TIP3 OH240648 0.217 0.535 6.891 0.1779 0.2642 0.1674 + 7260TIP3 H140649 0.282 0.495 6.833 0.3305 -0.2059 0.6526 + 7260TIP3 H240650 0.183 0.609 6.842 -1.1982 -1.2978 -1.3959 + 7261TIP3 OH240651 0.214 0.929 8.285 -0.5423 -0.6103 1.3456 + 7261TIP3 H140652 0.181 0.871 8.217 -0.0904 1.4605 -0.7793 + 7261TIP3 H240653 0.301 0.895 8.305 0.6963 0.5291 -1.5708 + 7262TIP3 OH240654 5.196 4.115 0.926 -0.3579 -0.1022 0.1085 + 7262TIP3 H140655 5.239 4.122 1.011 0.6664 1.2191 -0.4861 + 7262TIP3 H240656 5.153 4.199 0.913 -0.3629 -0.2216 -0.7518 + 7263TIP3 OH240657 1.042 5.048 0.330 0.4543 0.0946 -0.3023 + 7263TIP3 H140658 1.081 5.053 0.417 0.1155 -1.7266 -0.0107 + 7263TIP3 H240659 0.948 5.059 0.345 0.3799 -0.3763 -0.4162 + 7264TIP3 OH240660 6.241 1.006 1.766 0.2189 -0.3512 -0.3007 + 7264TIP3 H140661 6.206 1.079 1.715 -0.7887 -1.3881 -1.1573 + 7264TIP3 H240662 6.174 0.989 1.832 0.1561 -0.8877 -0.4983 + 7265TIP3 OH240663 4.822 2.637 0.855 0.3806 0.0338 -0.8404 + 7265TIP3 H140664 4.843 2.631 0.762 -0.6165 -2.0100 -0.9704 + 7265TIP3 H240665 4.732 2.670 0.857 0.5136 0.3961 -0.5589 + 7266TIP3 OH240666 5.469 4.052 2.208 -0.0361 0.2227 0.2877 + 7266TIP3 H140667 5.389 4.039 2.259 -0.2742 -1.7067 -0.5185 + 7266TIP3 H240668 5.529 3.984 2.238 0.5827 0.3819 -0.5315 + 7267TIP3 OH240669 4.612 5.921 7.113 0.2542 0.0126 0.0858 + 7267TIP3 H140670 4.664 5.912 7.033 -1.5923 4.2803 -1.9148 + 7267TIP3 H240671 4.536 5.864 7.099 0.2770 0.2104 -0.9449 + 7268TIP3 OH240672 2.253 0.204 1.528 -0.1127 -0.6171 0.3913 + 7268TIP3 H140673 2.239 0.157 1.445 -2.3688 -0.1776 0.4413 + 7268TIP3 H240674 2.183 0.172 1.585 -0.4819 1.3106 1.0945 + 7269TIP3 OH240675 3.998 3.909 9.257 0.6516 0.1179 -0.1712 + 7269TIP3 H140676 4.090 3.888 9.243 0.2001 -1.1808 -1.4667 + 7269TIP3 H240677 3.977 3.873 9.343 1.0528 -0.6921 -0.4072 + 7270TIP3 OH240678 2.380 2.350 7.481 -0.9088 0.0912 0.3649 + 7270TIP3 H140679 2.435 2.272 7.485 3.3224 2.6576 -0.5755 + 7270TIP3 H240680 2.347 2.352 7.392 2.8057 1.4129 -1.1813 + 7271TIP3 OH240681 3.085 2.771 0.972 -0.2317 0.0554 0.5056 + 7271TIP3 H140682 3.079 2.676 0.981 -0.4099 0.0698 0.5398 + 7271TIP3 H240683 3.041 2.805 1.050 1.4262 0.1561 1.4460 + 7272TIP3 OH240684 0.203 3.294 9.740 -0.2201 -0.4390 0.8414 + 7272TIP3 H140685 0.209 3.227 9.672 -0.7750 0.4878 -0.1433 + 7272TIP3 H240686 0.199 3.376 9.692 3.1440 0.5864 2.0059 + 7273TIP3 OH240687 5.448 1.693 7.036 0.3618 -0.1019 -0.1939 + 7273TIP3 H140688 5.445 1.738 6.951 -1.4405 2.9154 1.2871 + 7273TIP3 H240689 5.359 1.699 7.069 1.2844 0.0361 2.4903 + 7274TIP3 OH240690 2.809 1.279 6.804 0.2278 -0.3544 0.1999 + 7274TIP3 H140691 2.767 1.334 6.871 0.8779 -0.7139 0.9105 + 7274TIP3 H240692 2.860 1.341 6.751 -0.5352 -0.0259 -0.1828 + 7275TIP3 OH240693 3.008 1.436 8.507 0.2791 0.3918 0.1349 + 7275TIP3 H140694 2.958 1.511 8.475 -0.9153 -0.9210 -1.2357 + 7275TIP3 H240695 2.942 1.372 8.533 1.2710 -0.4632 0.6366 + 7276TIP3 OH240696 2.263 6.299 2.907 0.0730 -0.2166 -0.7363 + 7276TIP3 H140697 2.331 6.271 2.846 0.1584 0.9835 -1.2149 + 7276TIP3 H240698 2.273 6.241 2.982 0.7432 -0.9303 -1.3560 + 7277TIP3 OH240699 0.084 5.169 9.651 -0.1171 -0.1664 0.0710 + 7277TIP3 H140700 0.009 5.176 9.710 -0.4509 3.0486 -0.5626 + 7277TIP3 H240701 0.058 5.103 9.587 -2.6422 1.1080 -0.3658 + 7278TIP3 OH240702 3.590 3.293 9.892 -0.2367 -0.0324 0.2545 + 7278TIP3 H140703 3.501 3.310 9.863 -0.4515 0.0192 0.9257 + 7278TIP3 H240704 3.624 3.378 9.918 -0.5028 -0.2577 1.3839 + 7279TIP3 OH240705 1.220 3.507 8.737 -0.0598 0.2361 0.0541 + 7279TIP3 H140706 1.183 3.429 8.696 1.8130 -0.9098 0.3887 + 7279TIP3 H240707 1.263 3.474 8.816 1.6200 1.4351 -0.3028 + 7280TIP3 OH240708 3.455 4.578 9.635 0.3984 0.0270 -0.3674 + 7280TIP3 H140709 3.439 4.529 9.554 1.3585 -0.2578 -0.3997 + 7280TIP3 H240710 3.420 4.522 9.704 -0.5428 0.3279 -0.5782 + 7281TIP3 OH240711 2.183 4.234 9.451 0.1406 0.7893 -0.4285 + 7281TIP3 H140712 2.244 4.255 9.522 -0.0170 0.5924 -0.2335 + 7281TIP3 H240713 2.101 4.210 9.496 0.2074 0.1208 -0.6604 + 7282TIP3 OH240714 2.917 4.426 0.435 -0.6944 0.1913 0.2387 + 7282TIP3 H140715 2.966 4.435 0.353 -1.2688 0.0209 -0.1311 + 7282TIP3 H240716 2.868 4.508 0.442 0.7344 1.0035 1.3612 + 7283TIP3 OH240717 3.036 5.418 7.689 0.4035 0.2404 -0.1620 + 7283TIP3 H140718 3.122 5.422 7.647 0.1520 -0.4832 -0.7714 + 7283TIP3 H240719 3.052 5.446 7.779 1.4168 -0.5340 -0.0741 + 7284TIP3 OH240720 1.960 4.372 2.190 0.5772 -0.1304 -0.1099 + 7284TIP3 H140721 1.989 4.282 2.202 -1.9928 -0.9553 0.5208 + 7284TIP3 H240722 2.021 4.409 2.127 2.3993 -1.9323 0.5056 + 7285TIP3 OH240723 2.062 5.268 0.025 -0.2951 0.9152 0.1089 + 7285TIP3 H140724 2.151 5.302 0.022 -0.2319 0.7296 -0.1374 + 7285TIP3 H240725 2.063 5.191 -0.032 -0.7792 1.3241 -0.4753 + 7286TIP3 OH240726 0.467 0.487 8.757 0.4196 0.3444 -0.3057 + 7286TIP3 H140727 0.451 0.395 8.735 -0.1330 0.3964 -0.1359 + 7286TIP3 H240728 0.381 0.528 8.755 0.7945 1.1385 -1.6092 + 7287TIP3 OH240729 2.885 4.305 7.427 0.6865 -0.1895 -0.5488 + 7287TIP3 H140730 2.950 4.332 7.362 1.9907 -1.6473 0.0716 + 7287TIP3 H240731 2.830 4.242 7.381 -0.3240 1.0391 -1.0725 + 7288TIP3 OH240732 1.613 6.386 8.050 0.2078 0.1101 0.6314 + 7288TIP3 H140733 1.659 6.450 8.104 0.1352 2.5520 -2.0178 + 7288TIP3 H240734 1.546 6.436 8.004 -1.4421 -2.3436 0.1469 + 7289TIP3 OH240735 3.991 3.339 1.027 0.4068 0.0232 -0.6800 + 7289TIP3 H140736 3.932 3.294 1.087 0.7434 -1.2468 -1.2769 + 7289TIP3 H240737 4.006 3.277 0.957 0.8659 1.0929 -1.5546 + 7290TIP3 OH240738 0.288 1.081 0.491 -0.3344 -0.3162 -0.6278 + 7290TIP3 H140739 0.213 1.111 0.541 0.8311 0.7038 0.5699 + 7290TIP3 H240740 0.284 0.985 0.496 -0.7433 -0.2488 0.6643 + 7291TIP3 OH240741 1.524 4.670 0.750 -0.1213 0.1645 -0.1333 + 7291TIP3 H140742 1.595 4.735 0.745 0.8676 -0.7899 0.8598 + 7291TIP3 H240743 1.570 4.586 0.754 -1.3797 -0.6149 -1.4621 + 7292TIP3 OH240744 3.944 6.700 8.902 -0.1717 -0.6426 0.5880 + 7292TIP3 H140745 3.983 6.772 8.853 -1.0510 -0.5061 0.0689 + 7292TIP3 H240746 3.966 6.622 8.852 -1.9423 -0.4108 -0.6529 + 7293TIP3 OH240747 4.499 3.935 7.389 -0.3715 -0.3273 -0.3490 + 7293TIP3 H140748 4.529 3.967 7.304 -0.0601 0.0355 -0.1049 + 7293TIP3 H240749 4.578 3.932 7.443 -0.7065 0.3007 0.1973 + 7294TIP3 OH240750 0.074 2.143 0.405 0.0732 0.2723 -0.3062 + 7294TIP3 H140751 0.132 2.172 0.475 -0.8980 0.3969 0.4672 + 7294TIP3 H240752 0.041 2.058 0.435 0.8508 -0.4336 -1.3471 + 7295TIP3 OH240753 0.652 1.676 8.846 -0.2205 -0.0692 0.1077 + 7295TIP3 H140754 0.647 1.581 8.846 0.5642 -0.1219 -0.3566 + 7295TIP3 H240755 0.583 1.704 8.905 -0.3776 -0.9316 0.3436 + 7296TIP3 OH240756 4.755 1.395 7.591 0.0515 0.1610 -0.4138 + 7296TIP3 H140757 4.818 1.403 7.520 0.2942 -2.1462 -0.5236 + 7296TIP3 H240758 4.700 1.321 7.567 -2.1438 1.4934 0.1436 + 7297TIP3 OH240759 0.012 2.721 9.547 0.3312 -0.2582 -0.3234 + 7297TIP3 H140760 -0.000 2.627 9.535 1.9560 -0.3537 -1.5638 + 7297TIP3 H240761 -0.011 2.759 9.462 0.1092 0.4143 0.0343 + 7298TIP3 OH240762 6.203 6.445 0.626 -0.3241 0.1422 0.1845 + 7298TIP3 H140763 6.277 6.448 0.686 -0.2901 0.8687 0.1125 + 7298TIP3 H240764 6.172 6.354 0.630 1.2435 -0.4609 -0.5934 + 7299TIP3 OH240765 4.431 6.108 2.570 0.0580 0.0748 0.4809 + 7299TIP3 H140766 4.515 6.156 2.574 -0.3615 0.7506 1.7784 + 7299TIP3 H240767 4.414 6.083 2.660 -1.1445 -0.0514 0.2298 + 7300TIP3 OH240768 5.788 0.517 2.944 -0.1176 0.9084 0.4795 + 7300TIP3 H140769 5.819 0.604 2.967 0.1895 0.6314 1.1547 + 7300TIP3 H240770 5.723 0.531 2.876 0.7736 1.5790 -0.2539 + 7301TIP3 OH240771 3.422 5.231 0.404 -0.4415 -0.1863 0.1241 + 7301TIP3 H140772 3.393 5.321 0.394 0.9080 0.1903 -0.8775 + 7301TIP3 H240773 3.357 5.189 0.460 -1.2059 1.3455 0.4127 + 7302TIP3 OH240774 2.819 2.840 7.399 -0.2128 -0.4897 -0.3411 + 7302TIP3 H140775 2.900 2.828 7.449 -0.7693 0.2035 0.7749 + 7302TIP3 H240776 2.750 2.814 7.460 -0.8995 0.2160 -0.8028 + 7303TIP3 OH240777 4.388 3.408 8.318 0.3563 -0.0560 -0.3895 + 7303TIP3 H140778 4.436 3.361 8.250 2.1832 -0.0454 0.8296 + 7303TIP3 H240779 4.327 3.343 8.354 1.9900 -1.1899 0.4379 + 7304TIP3 OH240780 3.069 5.599 8.320 0.0181 0.0879 0.0082 + 7304TIP3 H140781 3.087 5.588 8.413 -2.1358 3.1667 0.9522 + 7304TIP3 H240782 2.973 5.607 8.315 -0.1503 -2.2737 -2.8325 + 7305TIP3 OH240783 0.225 1.758 0.724 0.4197 0.4625 0.6395 + 7305TIP3 H140784 0.182 1.679 0.755 0.2990 0.3969 0.3122 + 7305TIP3 H240785 0.302 1.726 0.677 1.2087 0.6056 1.7963 + 7306TIP3 OH240786 1.435 0.259 1.759 -0.0433 0.2796 0.1982 + 7306TIP3 H140787 1.363 0.315 1.786 -0.7218 0.0745 -1.1259 + 7306TIP3 H240788 1.441 0.192 1.828 -0.9237 0.4684 0.4603 + 7307TIP3 OH240789 6.205 4.513 1.359 -0.0750 0.3052 -0.2608 + 7307TIP3 H140790 6.171 4.599 1.337 -0.0377 0.3390 -0.1878 + 7307TIP3 H240791 6.207 4.465 1.276 0.3663 0.5356 -0.3839 + 7308TIP3 OH240792 4.391 0.617 8.562 0.3145 -0.0105 -0.4674 + 7308TIP3 H140793 4.363 0.679 8.628 -0.3253 -0.6124 -0.1584 + 7308TIP3 H240794 4.428 0.671 8.492 -0.2211 0.7076 -0.2074 + 7309TIP3 OH240795 6.276 3.182 8.571 -0.3619 -0.0179 0.4069 + 7309TIP3 H140796 6.342 3.130 8.617 0.5779 1.4101 0.7487 + 7309TIP3 H240797 6.282 3.269 8.611 -1.2032 0.6248 -0.7982 + 7310TIP3 OH240798 0.626 2.484 1.108 0.2692 -0.0562 -0.2108 + 7310TIP3 H140799 0.538 2.472 1.070 0.3732 -1.8520 0.0309 + 7310TIP3 H240800 0.654 2.395 1.132 1.3840 0.7044 1.4611 + 7311TIP3 OH240801 3.754 4.780 9.864 0.7517 0.1226 0.3097 + 7311TIP3 H140802 3.725 4.863 9.826 -0.3548 -0.3017 0.1803 + 7311TIP3 H240803 3.673 4.733 9.884 1.2851 0.0968 2.7166 + 7312TIP3 OH240804 2.094 0.804 8.064 0.7312 -0.0167 0.4676 + 7312TIP3 H140805 2.108 0.884 8.013 -0.6012 0.6452 1.1098 + 7312TIP3 H240806 2.079 0.736 7.997 1.5607 0.3175 -0.0739 + 7313TIP3 OH240807 6.043 5.301 0.538 -0.0953 0.7465 0.3581 + 7313TIP3 H140808 6.055 5.256 0.622 -0.3172 1.7515 0.9463 + 7313TIP3 H240809 5.954 5.277 0.511 0.0330 0.2946 0.3219 + 7314TIP3 OH240810 6.204 5.446 1.281 -0.0606 0.3520 0.0778 + 7314TIP3 H140811 6.200 5.542 1.290 -0.5547 0.2601 0.9608 + 7314TIP3 H240812 6.294 5.428 1.254 0.1424 1.0414 0.2668 + 7315TIP3 OH240813 4.777 5.505 9.705 -0.3244 -0.3127 0.6528 + 7315TIP3 H140814 4.691 5.527 9.740 -0.4365 1.0299 -0.3723 + 7315TIP3 H240815 4.763 5.426 9.654 -1.4074 0.9086 -1.0472 + 7316TIP3 OH240816 1.156 0.120 9.029 -0.8122 0.1250 -0.6874 + 7316TIP3 H140817 1.065 0.116 9.058 -0.4183 -1.3907 0.4441 + 7316TIP3 H240818 1.152 0.113 8.934 -1.8656 -0.1588 -0.6309 + 7317TIP3 OH240819 0.254 2.111 2.979 0.5726 -0.5358 -0.1736 + 7317TIP3 H140820 0.171 2.066 2.963 -0.9342 1.7752 0.6749 + 7317TIP3 H240821 0.291 2.068 3.056 -0.6257 -0.5940 0.3848 + 7318TIP3 OH240822 0.840 3.968 0.039 -0.0103 -0.2246 0.8132 + 7318TIP3 H140823 0.745 3.958 0.036 0.1388 -1.8860 -1.3279 + 7318TIP3 H240824 0.868 3.952 -0.051 2.3193 -0.0628 1.4465 + 7319TIP3 OH240825 1.439 3.894 8.436 -0.0571 -0.2930 -0.0332 + 7319TIP3 H140826 1.388 3.971 8.409 1.5503 0.8865 0.1657 + 7319TIP3 H240827 1.375 3.837 8.479 -1.3638 0.7552 -0.5078 + 7320TIP3 OH240828 5.466 3.280 1.177 0.4162 -0.7498 0.1883 + 7320TIP3 H140829 5.501 3.299 1.264 1.4047 0.9918 -0.5249 + 7320TIP3 H240830 5.413 3.356 1.155 1.3877 -0.4406 -1.2932 + 7321TIP3 OH240831 6.600 2.340 7.142 0.9586 -0.2427 -0.0680 + 7321TIP3 H140832 6.690 2.311 7.128 0.8082 -0.6079 -0.2763 + 7321TIP3 H240833 6.608 2.417 7.199 1.4725 0.3098 -0.8606 + 7322TIP3 OH240834 0.864 5.044 7.411 0.4260 -0.3220 0.2102 + 7322TIP3 H140835 0.953 5.064 7.442 0.7446 -1.6884 0.2604 + 7322TIP3 H240836 0.877 5.008 7.323 -0.0539 -0.6816 0.2815 + 7323TIP3 OH240837 4.685 0.235 0.356 0.1914 0.4856 -0.1419 + 7323TIP3 H140838 4.650 0.295 0.421 -0.7173 1.0853 -1.1509 + 7323TIP3 H240839 4.743 0.289 0.302 -1.1500 0.6699 -1.4732 + 7324TIP3 OH240840 0.259 4.631 0.241 -0.4736 0.5151 -0.6458 + 7324TIP3 H140841 0.184 4.658 0.294 -0.8075 -0.0421 -0.8186 + 7324TIP3 H240842 0.220 4.602 0.158 -0.0332 0.5388 -0.8663 + 7325TIP3 OH240843 6.188 5.008 0.119 0.1455 -0.1779 -0.5425 + 7325TIP3 H140844 6.241 4.932 0.139 -0.2223 -1.1520 -2.9390 + 7325TIP3 H240845 6.099 4.984 0.146 0.0757 -0.5119 -1.0593 + 7326TIP3 OH240846 0.679 3.872 1.096 0.4621 -0.2060 0.1974 + 7326TIP3 H140847 0.715 3.947 1.048 -1.0187 0.7632 0.5256 + 7326TIP3 H240848 0.596 3.853 1.052 -0.3869 -0.0090 1.6445 + 7327TIP3 OH240849 2.398 3.172 0.851 -0.0596 -0.4959 -0.4469 + 7327TIP3 H140850 2.453 3.123 0.789 0.5682 0.6991 -0.8647 + 7327TIP3 H240851 2.380 3.255 0.807 -3.3433 -1.2948 -0.9154 + 7328TIP3 OH240852 5.539 5.934 9.376 0.0866 0.9385 0.2474 + 7328TIP3 H140853 5.451 5.970 9.372 -0.3681 -0.0276 0.9610 + 7328TIP3 H240854 5.554 5.917 9.470 -0.0445 -1.3636 -0.0850 + 7329TIP3 OH240855 6.538 5.961 1.194 0.7434 -0.5320 0.1798 + 7329TIP3 H140856 6.472 5.892 1.199 -0.0982 0.0355 -2.1721 + 7329TIP3 H240857 6.505 6.030 1.251 -0.4659 -0.4650 -0.5710 + 7330TIP3 OH240858 0.757 3.110 0.261 -0.0673 -0.4884 0.4343 + 7330TIP3 H140859 0.755 3.023 0.220 -3.1053 -0.0719 -0.6155 + 7330TIP3 H240860 0.813 3.162 0.204 0.4127 -1.3495 0.0989 + 7331TIP3 OH240861 1.181 0.607 1.960 0.3887 -0.1507 0.1118 + 7331TIP3 H140862 1.159 0.644 2.045 3.7894 0.9388 0.6764 + 7331TIP3 H240863 1.176 0.681 1.899 -0.0053 -0.4624 -0.2420 + 7332TIP3 OH240864 4.918 3.098 1.876 -0.2328 0.2136 0.0595 + 7332TIP3 H140865 4.847 3.155 1.906 0.1343 0.3722 0.6375 + 7332TIP3 H240866 4.991 3.157 1.857 -0.5421 0.1490 -1.4648 + 7333TIP3 OH240867 0.019 3.333 2.282 -0.0369 0.1419 -0.1869 + 7333TIP3 H140868 0.055 3.312 2.196 -1.6272 -0.0415 -0.8452 + 7333TIP3 H240869 0.095 3.357 2.335 0.8697 1.7418 -2.0672 + 7334TIP3 OH240870 5.936 1.439 9.134 -0.4496 0.2018 0.3972 + 7334TIP3 H140871 6.015 1.492 9.147 -0.0461 -0.5406 1.0810 + 7334TIP3 H240872 5.878 1.465 9.205 0.2407 -1.1178 1.4996 + 7335TIP3 OH240873 5.232 0.886 9.109 -0.1453 0.2512 0.4237 + 7335TIP3 H140874 5.298 0.845 9.054 -2.3253 -2.9187 -0.1031 + 7335TIP3 H240875 5.203 0.963 9.060 0.0432 -0.8366 -1.4862 + 7336TIP3 OH240876 1.934 2.131 0.533 -0.0753 0.4808 -0.3285 + 7336TIP3 H140877 1.874 2.198 0.566 -0.1560 -0.4601 1.6235 + 7336TIP3 H240878 1.906 2.116 0.442 -0.9406 2.0738 -0.3573 + 7337TIP3 OH240879 2.877 5.012 7.970 -0.1839 0.5912 0.4024 + 7337TIP3 H140880 2.886 4.930 8.019 -3.4272 0.9250 1.8512 + 7337TIP3 H240881 2.783 5.016 7.948 0.3077 2.8215 -1.6849 + 7338TIP3 OH240882 2.845 0.297 8.236 0.0789 0.1667 -0.2314 + 7338TIP3 H140883 2.800 0.336 8.311 -1.6968 0.5424 -1.4365 + 7338TIP3 H240884 2.778 0.292 8.167 1.4805 -0.7477 -1.6023 + 7339TIP3 OH240885 4.952 3.970 2.735 -0.1963 0.2789 -0.0629 + 7339TIP3 H140886 4.945 3.954 2.829 -1.4431 0.3035 -0.1419 + 7339TIP3 H240887 4.872 4.016 2.712 0.6867 1.4806 -0.9116 + 7340TIP3 OH240888 2.653 1.337 9.142 -0.1840 -0.0643 -0.4610 + 7340TIP3 H140889 2.722 1.299 9.197 -0.9193 0.0337 0.5562 + 7340TIP3 H240890 2.576 1.283 9.160 -1.4342 2.1664 1.5087 + 7341TIP3 OH240891 4.066 2.645 1.539 0.1978 -0.5713 0.4435 + 7341TIP3 H140892 4.011 2.639 1.617 0.0315 -0.2203 0.3559 + 7341TIP3 H240893 4.004 2.654 1.467 0.3730 1.3539 0.4770 + 7342TIP3 OH240894 1.234 1.783 8.581 1.1862 -0.8630 0.4532 + 7342TIP3 H140895 1.309 1.838 8.602 1.5593 -0.5227 -1.5995 + 7342TIP3 H240896 1.231 1.782 8.485 -0.4369 -2.2221 0.4798 + 7343TIP3 OH240897 0.468 5.207 6.658 -0.1043 0.1593 0.1612 + 7343TIP3 H140898 0.442 5.277 6.599 -0.3549 1.5321 1.8373 + 7343TIP3 H240899 0.390 5.188 6.709 0.0294 -1.2016 -0.0947 + 7344TIP3 OH240900 5.345 3.772 0.093 -0.1322 0.2845 -0.2482 + 7344TIP3 H140901 5.270 3.733 0.137 0.2960 -1.1063 -0.6877 + 7344TIP3 H240902 5.326 3.762 -0.001 0.4671 0.1354 -0.3649 + 7345TIP3 OH240903 0.311 2.521 0.493 0.0229 0.5158 -0.1217 + 7345TIP3 H140904 0.269 2.575 0.426 0.8583 2.5029 0.8641 + 7345TIP3 H240905 0.239 2.491 0.549 -0.4357 0.9122 -0.4906 + 7346TIP3 OH240906 3.103 1.885 0.824 0.3197 0.1859 -0.2126 + 7346TIP3 H140907 3.038 1.932 0.877 -0.3490 0.6846 -1.4436 + 7346TIP3 H240908 3.071 1.893 0.734 0.5280 -2.0908 -0.5316 + 7347TIP3 OH240909 1.945 4.746 0.856 0.3178 0.0047 -0.0059 + 7347TIP3 H140910 1.962 4.692 0.779 -1.7795 -1.5688 0.5283 + 7347TIP3 H240911 1.880 4.810 0.828 -0.3541 -0.4879 0.3931 + 7348TIP3 OH240912 6.142 5.699 6.593 0.0622 -0.2434 0.1541 + 7348TIP3 H140913 6.077 5.767 6.610 0.7181 0.2414 0.7889 + 7348TIP3 H240914 6.175 5.718 6.505 1.5662 1.4175 1.0055 + 7349TIP3 OH240915 3.655 0.999 1.269 0.6963 -0.6934 -0.4225 + 7349TIP3 H140916 3.706 0.925 1.236 -1.1246 -2.2156 -0.0077 + 7349TIP3 H240917 3.666 0.996 1.364 1.6497 0.4084 -0.4716 + 7350TIP3 OH240918 2.995 3.604 1.139 -0.2718 -0.5530 -0.3581 + 7350TIP3 H140919 3.000 3.521 1.091 -0.8896 -0.8833 0.1330 + 7350TIP3 H240920 2.913 3.599 1.188 0.1538 -0.0669 0.4408 + 7351TIP3 OH240921 3.365 6.046 1.959 -0.2873 -0.7944 0.4697 + 7351TIP3 H140922 3.355 6.125 2.012 2.5476 -1.0709 1.6009 + 7351TIP3 H240923 3.333 6.070 1.872 -1.8353 0.7471 1.4098 + 7352TIP3 OH240924 5.781 3.981 0.127 0.0770 -0.4058 0.1303 + 7352TIP3 H140925 5.860 3.927 0.128 1.6214 1.7656 0.4065 + 7352TIP3 H240926 5.805 4.059 0.077 -2.0893 0.0687 -0.2803 + 7353TIP3 OH240927 2.082 0.359 8.784 -1.1038 0.8559 0.5929 + 7353TIP3 H140928 2.125 0.414 8.718 -2.2744 -0.7162 -1.6222 + 7353TIP3 H240929 2.153 0.319 8.833 -0.1787 1.8145 0.0557 + 7354TIP3 OH240930 5.931 2.712 2.309 -0.1560 0.2886 0.1325 + 7354TIP3 H140931 5.982 2.633 2.327 -0.1483 0.7526 2.4169 + 7354TIP3 H240932 5.997 2.781 2.300 -0.2911 0.5704 1.2619 + 7355TIP3 OH240933 6.418 3.769 7.194 0.3152 0.3372 0.4764 + 7355TIP3 H140934 6.454 3.737 7.111 -0.2024 0.4014 0.2257 + 7355TIP3 H240935 6.393 3.690 7.242 0.6242 0.2999 0.5779 + 7356TIP3 OH240936 3.880 4.783 8.056 -0.4806 0.6072 0.2135 + 7356TIP3 H140937 3.928 4.808 7.976 -1.0796 -0.9441 -0.6795 + 7356TIP3 H240938 3.945 4.791 8.126 0.6667 0.0372 -0.7427 + 7357TIP3 OH240939 1.636 2.699 1.904 0.1204 -0.1142 -0.2654 + 7357TIP3 H140940 1.569 2.638 1.874 2.4723 -3.4510 0.7154 + 7357TIP3 H240941 1.705 2.693 1.838 0.7233 1.0234 0.2328 + 7358TIP3 OH240942 5.415 0.104 9.511 -0.3272 0.1698 0.0267 + 7358TIP3 H140943 5.405 0.146 9.596 0.8557 -2.4834 1.6098 + 7358TIP3 H240944 5.497 0.138 9.476 -1.4028 2.1812 -0.7180 + 7359TIP3 OH240945 0.034 5.296 8.903 -0.1017 -0.2096 -0.1685 + 7359TIP3 H140946 0.110 5.336 8.944 1.0720 -0.8988 -1.6132 + 7359TIP3 H240947 -0.039 5.318 8.962 0.8921 1.9051 0.3624 + 7360TIP3 OH240948 0.741 5.183 1.717 0.6023 0.4293 -0.4037 + 7360TIP3 H140949 0.823 5.135 1.709 0.4334 0.1205 -0.2818 + 7360TIP3 H240950 0.674 5.120 1.695 0.4724 1.0838 -2.0260 + 7361TIP3 OH240951 0.979 6.631 0.538 0.2815 -0.1189 0.0259 + 7361TIP3 H140952 0.951 6.716 0.505 1.0913 0.7451 1.4351 + 7361TIP3 H240953 1.040 6.652 0.609 0.3284 -1.8805 0.5586 + 7362TIP3 OH240954 0.737 2.802 9.712 -0.0593 -0.3450 -0.2650 + 7362TIP3 H140955 0.662 2.859 9.728 -1.3114 -1.2836 -2.3087 + 7362TIP3 H240956 0.701 2.713 9.716 0.8777 -0.8128 -1.4703 + 7363TIP3 OH240957 1.432 6.237 9.605 -0.0769 0.0168 0.4159 + 7363TIP3 H140958 1.512 6.201 9.567 1.2332 1.6702 1.5015 + 7363TIP3 H240959 1.441 6.332 9.595 -3.2338 0.2236 -2.0210 + 7364TIP3 OH240960 4.304 1.265 1.684 0.0209 0.4712 0.1199 + 7364TIP3 H140961 4.398 1.266 1.665 -0.2933 -1.6607 -1.9189 + 7364TIP3 H240962 4.299 1.242 1.777 1.5138 -0.4074 0.0173 + 7365TIP3 OH240963 3.025 4.830 7.400 0.4194 -0.2709 -0.2509 + 7365TIP3 H140964 3.042 4.843 7.307 0.3576 -0.3067 -0.2674 + 7365TIP3 H240965 3.105 4.859 7.444 0.4770 -0.3265 -0.3198 + 7366TIP3 OH240966 3.050 6.433 0.089 0.2769 -0.1532 0.0615 + 7366TIP3 H140967 3.104 6.512 0.092 1.0816 -0.6052 -1.6429 + 7366TIP3 H240968 3.039 6.414 -0.004 -1.9723 -0.6802 0.3658 + 7367TIP3 OH240969 5.581 5.510 2.400 0.1578 0.0764 -0.1216 + 7367TIP3 H140970 5.550 5.466 2.479 -0.8304 0.6929 -0.1552 + 7367TIP3 H240971 5.643 5.575 2.432 1.5343 -1.2081 -0.0605 + 7368TIP3 OH240972 6.543 6.525 8.229 -0.2046 -0.5398 -1.1103 + 7368TIP3 H140973 6.539 6.444 8.176 3.2841 -0.8937 -1.0439 + 7368TIP3 H240974 6.630 6.560 8.212 -0.5104 1.6027 1.2477 + 7369TIP3 OH240975 0.498 2.680 8.436 0.0506 0.2909 0.4265 + 7369TIP3 H140976 0.418 2.628 8.443 -0.1409 0.4646 -0.4008 + 7369TIP3 H240977 0.477 2.747 8.371 0.8295 0.4100 0.2926 + 7370TIP3 OH240978 3.056 3.212 9.750 -0.1962 0.5914 0.0497 + 7370TIP3 H140979 3.062 3.288 9.808 1.0886 0.6626 -0.1572 + 7370TIP3 H240980 3.135 3.161 9.767 1.2038 1.5460 -2.8421 + 7371TIP3 OH240981 1.530 3.033 7.561 -0.4980 0.3047 0.0413 + 7371TIP3 H140982 1.491 3.082 7.634 -0.4814 0.7125 -0.2201 + 7371TIP3 H240983 1.483 3.063 7.484 0.9800 1.5858 -0.4286 + 7372TIP3 OH240984 1.837 0.288 0.453 0.2013 0.4419 0.2348 + 7372TIP3 H140985 1.801 0.266 0.367 2.2190 -2.2649 -0.0720 + 7372TIP3 H240986 1.914 0.342 0.433 0.4583 0.1201 0.3477 + 7373TIP3 OH240987 0.974 4.010 1.312 -0.5426 0.2565 0.2300 + 7373TIP3 H140988 0.977 3.921 1.348 0.9721 -0.0444 -0.5642 + 7373TIP3 H240989 1.017 4.064 1.378 3.7263 -0.5341 -1.5207 + 7374TIP3 OH240990 4.122 6.430 8.381 -0.4156 0.5917 0.7772 + 7374TIP3 H140991 4.147 6.521 8.367 0.8950 0.0162 -0.9825 + 7374TIP3 H240992 4.095 6.399 8.295 2.4134 -1.5577 0.5010 + 7375TIP3 OH240993 6.477 6.458 7.525 0.2759 0.5495 0.3149 + 7375TIP3 H140994 6.436 6.517 7.461 0.1311 1.7589 1.4899 + 7375TIP3 H240995 6.545 6.510 7.566 0.9185 -0.4744 0.5998 + 7376TIP3 OH240996 3.420 3.397 0.525 -0.0250 0.1887 -0.0952 + 7376TIP3 H140997 3.447 3.340 0.454 -1.7807 -0.0768 -0.5919 + 7376TIP3 H240998 3.394 3.337 0.595 0.3198 0.4317 0.2469 + 7377TIP3 OH240999 2.710 0.046 9.408 0.4643 0.5776 0.0709 + 7377TIP3 H141000 2.772 -0.027 9.421 0.4592 0.4264 -0.6786 + 7377TIP3 H241001 2.624 0.006 9.418 0.3877 0.0373 -2.1363 + 7378TIP3 OH241002 1.635 4.507 8.032 0.3767 -0.1147 -0.7584 + 7378TIP3 H141003 1.715 4.520 7.981 -0.0552 1.1004 -1.1619 + 7378TIP3 H241004 1.582 4.447 7.979 0.6536 -0.2340 -0.9014 + 7379TIP3 OH241005 3.380 2.750 8.835 0.2249 -0.2899 0.3225 + 7379TIP3 H141006 3.384 2.729 8.742 0.5191 0.1531 0.2360 + 7379TIP3 H241007 3.353 2.668 8.877 0.5637 -0.6201 -0.1026 + 7380TIP3 OH241008 2.816 2.868 8.493 -0.0310 -0.2799 0.5402 + 7380TIP3 H141009 2.816 2.862 8.398 -2.2714 -3.0354 0.5828 + 7380TIP3 H241010 2.907 2.890 8.516 1.2395 -2.2120 -2.1361 + 7381TIP3 OH241011 3.968 4.310 0.071 -0.3758 -0.1416 -0.1418 + 7381TIP3 H141012 4.007 4.396 0.052 0.2541 -0.4725 -0.3859 + 7381TIP3 H241013 3.882 4.314 0.030 1.0722 -0.9805 -3.7000 + 7382TIP3 OH241014 0.584 5.594 1.970 0.5482 -0.2342 0.6402 + 7382TIP3 H141015 0.659 5.625 1.921 -1.2687 3.0667 -0.3818 + 7382TIP3 H241016 0.515 5.583 1.904 -0.7462 0.0584 1.8939 + 7383TIP3 OH241017 2.666 1.317 7.747 -0.1617 0.8674 -0.6317 + 7383TIP3 H141018 2.750 1.295 7.708 -0.4884 0.2591 -1.0050 + 7383TIP3 H241019 2.604 1.316 7.674 -0.8835 -0.8395 -0.0559 + 7384TIP3 OH241020 3.028 4.142 2.463 0.2716 -0.3195 -0.2136 + 7384TIP3 H141021 3.093 4.206 2.494 -1.7879 1.5782 0.4481 + 7384TIP3 H241022 3.022 4.158 2.368 -0.5964 0.8938 0.0229 + 7385TIP3 OH241023 2.173 2.432 1.923 -0.0896 -0.0295 0.4562 + 7385TIP3 H141024 2.090 2.468 1.953 -0.8177 -0.8190 -0.5190 + 7385TIP3 H241025 2.224 2.509 1.896 -0.9456 0.4001 0.0119 + 7386TIP3 OH241026 3.180 5.506 9.076 -0.1971 -0.1378 -0.1621 + 7386TIP3 H141027 3.182 5.473 8.986 -1.7055 -0.9883 0.0918 + 7386TIP3 H241028 3.165 5.429 9.130 -0.0332 0.4671 0.7728 + 7387TIP3 OH241029 3.966 0.253 8.175 0.8960 -0.1043 0.3671 + 7387TIP3 H141030 3.957 0.175 8.120 0.3782 -0.8875 1.5413 + 7387TIP3 H241031 4.059 0.255 8.199 0.9386 -0.2627 0.2170 + 7388TIP3 OH241032 0.351 0.437 1.185 0.2589 0.9254 0.3231 + 7388TIP3 H141033 0.372 0.414 1.276 -1.1849 2.2021 1.0226 + 7388TIP3 H241034 0.274 0.385 1.163 1.0958 -0.0043 -0.4839 + 7389TIP3 OH241035 2.948 4.143 1.602 0.3551 -0.2352 0.1897 + 7389TIP3 H141036 2.884 4.204 1.638 -0.5031 -2.0138 1.9060 + 7389TIP3 H241037 3.033 4.179 1.627 -0.0513 0.9479 -0.0762 + 7390TIP3 OH241038 6.346 4.865 9.117 0.0026 0.5438 0.3337 + 7390TIP3 H141039 6.303 4.859 9.032 0.4361 -0.0002 0.1509 + 7390TIP3 H241040 6.384 4.779 9.131 -0.3542 0.5220 1.2401 + 7391TIP3 OH241041 5.534 1.546 1.378 0.0119 -0.0729 -0.1792 + 7391TIP3 H141042 5.622 1.519 1.404 0.5091 2.0550 0.6136 + 7391TIP3 H241043 5.487 1.554 1.461 -0.3662 0.5050 -0.4395 + 7392TIP3 OH241044 0.243 3.920 2.654 0.2389 -0.3744 -0.4780 + 7392TIP3 H141045 0.149 3.901 2.651 0.3014 -0.7907 0.0879 + 7392TIP3 H241046 0.272 3.884 2.737 0.4087 2.1511 0.6186 + 7393TIP3 OH241047 2.893 0.757 7.843 -0.4546 0.2236 0.4779 + 7393TIP3 H141048 2.921 0.686 7.901 -1.1336 -0.7262 -0.3242 + 7393TIP3 H241049 2.974 0.794 7.809 -0.0569 0.5666 1.7373 + 7394TIP3 OH241050 2.175 1.406 1.570 -0.6753 -0.5340 -0.5807 + 7394TIP3 H141051 2.217 1.490 1.587 -2.5154 0.4079 -0.4930 + 7394TIP3 H241052 2.227 1.343 1.619 1.0214 0.4508 -1.0094 + 7395TIP3 OH241053 2.521 3.451 0.403 -0.2044 -0.1085 -0.5251 + 7395TIP3 H141054 2.434 3.449 0.365 -0.2328 -0.4807 -0.4440 + 7395TIP3 H241055 2.542 3.544 0.411 -0.9968 0.0102 0.3677 + 7396TIP3 OH241056 1.852 5.418 0.817 -0.5990 -0.7333 0.8335 + 7396TIP3 H141057 1.862 5.500 0.866 0.1654 -0.8289 0.8420 + 7396TIP3 H241058 1.924 5.418 0.754 -0.8098 -1.2282 0.5855 + 7397TIP3 OH241059 0.299 6.691 9.756 -0.1726 1.0134 0.1135 + 7397TIP3 H141060 0.209 6.720 9.774 -1.4541 -1.0332 -2.2242 + 7397TIP3 H241061 0.302 6.602 9.792 1.6903 1.7653 1.9944 + 7398TIP3 OH241062 3.341 2.440 9.309 0.8330 0.3914 -0.5590 + 7398TIP3 H141063 3.312 2.526 9.278 -0.7534 0.9439 2.1276 + 7398TIP3 H241064 3.310 2.379 9.242 1.3217 1.7948 -2.1393 + 7399TIP3 OH241065 0.460 6.234 0.593 0.7473 0.0762 0.0833 + 7399TIP3 H141066 0.513 6.281 0.529 -0.0924 1.2521 0.2148 + 7399TIP3 H241067 0.432 6.301 0.655 -0.4323 -0.5996 0.3255 + 7400TIP3 OH241068 5.625 4.236 2.730 -0.8509 -0.2626 -0.1557 + 7400TIP3 H141069 5.580 4.160 2.691 -1.4952 -1.5095 2.7409 + 7400TIP3 H241070 5.555 4.299 2.745 -0.6827 0.0233 -0.5592 + 7401TIP3 OH241071 6.144 5.161 1.219 -0.1281 -0.0941 0.8911 + 7401TIP3 H141072 6.140 5.209 1.136 1.3195 -0.2386 0.7098 + 7401TIP3 H241073 6.156 5.229 1.285 1.5247 -0.1299 0.6734 + 7402TIP3 OH241074 6.542 4.878 7.591 -0.2274 0.0522 -0.1940 + 7402TIP3 H141075 6.570 4.957 7.546 0.6541 -0.4916 -0.6148 + 7402TIP3 H241076 6.449 4.893 7.611 0.2757 1.8088 1.0538 + 7403TIP3 OH241077 2.620 2.009 9.349 0.6097 -0.4793 -0.2782 + 7403TIP3 H141078 2.643 1.937 9.290 0.2277 -1.1620 0.3818 + 7403TIP3 H241079 2.691 2.072 9.339 -0.0489 -0.0035 -2.3796 + 7404TIP3 OH241080 5.587 4.575 7.443 0.5810 -0.3641 -0.0610 + 7404TIP3 H141081 5.532 4.586 7.520 -0.6867 -3.0360 -0.4889 + 7404TIP3 H241082 5.639 4.656 7.439 -1.0652 0.9074 2.1353 + 7405TIP3 OH241083 4.471 2.980 1.296 -0.4055 0.1567 0.5165 + 7405TIP3 H141084 4.467 3.075 1.299 -1.0192 0.1806 -0.7038 + 7405TIP3 H241085 4.380 2.952 1.307 -0.0727 -0.3759 2.3960 + 7406TIP3 OH241086 2.577 6.658 0.209 -0.4374 0.0377 0.3402 + 7406TIP3 H141087 2.665 6.637 0.240 -0.7076 0.6862 1.6438 + 7406TIP3 H241088 2.519 6.610 0.269 -0.9803 -1.3200 -1.2215 + 7407TIP3 OH241089 4.598 1.564 1.926 0.1639 0.2601 0.5081 + 7407TIP3 H141090 4.516 1.594 1.964 -0.6427 -1.1845 -0.0103 + 7407TIP3 H241091 4.640 1.643 1.892 -1.5720 0.8820 -0.2866 + 7408TIP3 OH241092 0.142 1.164 1.991 0.9498 0.0010 -0.2098 + 7408TIP3 H141093 0.090 1.150 1.912 1.5488 -0.3405 -0.5507 + 7408TIP3 H241094 0.093 1.229 2.041 0.2983 -0.1729 -0.6150 + 7409TIP3 OH241095 2.268 4.701 7.534 -0.2475 0.2689 -0.0215 + 7409TIP3 H141096 2.190 4.675 7.582 -0.1982 0.3681 0.1111 + 7409TIP3 H241097 2.317 4.756 7.595 1.0077 -1.5556 0.6969 + 7410TIP3 OH241098 4.607 2.113 9.613 -0.4990 0.9266 -0.0936 + 7410TIP3 H141099 4.611 2.052 9.687 2.5827 0.5209 -0.4329 + 7410TIP3 H241100 4.673 2.080 9.553 -3.9380 0.2885 -3.9214 + 7411TIP3 OH241101 5.893 0.749 2.209 0.2930 0.3614 0.4490 + 7411TIP3 H141102 5.817 0.736 2.266 0.3096 -0.8796 0.2059 + 7411TIP3 H241103 5.879 0.836 2.171 -1.5875 -0.2795 -0.4609 + 7412TIP3 OH241104 1.416 0.358 7.106 0.3628 0.1950 -0.4735 + 7412TIP3 H141105 1.451 0.280 7.062 -0.5667 -0.3066 -0.3472 + 7412TIP3 H241106 1.395 0.418 7.035 -0.0865 -0.1679 -0.6492 + 7413TIP3 OH241107 0.371 0.676 9.289 0.0536 0.6584 -0.6349 + 7413TIP3 H141108 0.466 0.690 9.286 -0.1672 2.4555 -0.3990 + 7413TIP3 H241109 0.339 0.716 9.208 -0.5146 0.1181 -0.6783 + 7414TIP3 OH241110 3.752 6.688 9.124 -0.5242 0.1777 -0.4183 + 7414TIP3 H141111 3.727 6.599 9.098 0.6267 -1.1177 2.4094 + 7414TIP3 H241112 3.815 6.716 9.057 -0.0234 -1.6290 -0.7666 + 7415TIP3 OH241113 4.491 3.961 9.436 0.2216 0.0567 0.1650 + 7415TIP3 H141114 4.444 3.940 9.516 0.3784 0.0937 0.2678 + 7415TIP3 H241115 4.513 4.054 9.445 -0.6381 0.3176 -0.3721 + 7416TIP3 OH241116 3.857 1.911 2.666 0.4995 0.2074 0.2738 + 7416TIP3 H141117 3.784 1.852 2.647 1.2616 -0.3710 -0.9902 + 7416TIP3 H241118 3.842 1.941 2.756 -2.1808 1.4112 -0.4899 + 7417TIP3 OH241119 3.904 2.644 0.553 -0.2744 -0.2156 -0.3417 + 7417TIP3 H141120 3.871 2.693 0.478 -0.8253 0.9868 0.6452 + 7417TIP3 H241121 3.839 2.659 0.622 0.6996 -0.4778 0.6654 + 7418TIP3 OH241122 2.252 1.875 6.885 -0.3854 -0.3157 0.4130 + 7418TIP3 H141123 2.162 1.862 6.854 -0.4342 0.1966 0.3328 + 7418TIP3 H241124 2.263 1.970 6.887 -0.6704 -0.2699 2.7459 + 7419TIP3 OH241125 4.341 4.141 7.853 -0.2004 -0.5861 -0.1812 + 7419TIP3 H141126 4.357 4.232 7.879 -1.5321 -0.5174 0.4368 + 7419TIP3 H241127 4.390 4.132 7.771 0.7424 0.3897 0.2320 + 7420TIP3 OH241128 1.417 0.458 9.622 -0.1752 0.0032 -0.4834 + 7420TIP3 H141129 1.438 0.546 9.591 -0.1137 0.2936 0.3670 + 7420TIP3 H241130 1.482 0.402 9.580 1.0384 0.6239 0.5032 + 7421TIP3 OH241131 5.294 1.451 0.769 0.0450 0.2373 -0.5141 + 7421TIP3 H141132 5.336 1.435 0.854 -0.6765 -0.2866 -0.2464 + 7421TIP3 H241133 5.326 1.379 0.714 -1.6232 -1.0678 0.1182 + 7422TIP3 OH241134 4.195 5.357 7.218 0.7244 -0.3488 -0.5293 + 7422TIP3 H141135 4.125 5.346 7.154 -1.2713 0.6351 1.3191 + 7422TIP3 H241136 4.152 5.343 7.302 2.0489 2.9175 0.8789 + 7423TIP3 OH241137 1.421 3.816 8.014 -0.5397 -0.1280 0.6196 + 7423TIP3 H141138 1.464 3.900 7.999 0.5000 -0.7862 -0.1993 + 7423TIP3 H241139 1.414 3.777 7.928 -0.5719 -1.0933 1.0493 + 7424TIP3 OH241140 4.475 1.613 0.274 -0.0765 0.1802 -0.5931 + 7424TIP3 H141141 4.521 1.696 0.261 -2.6827 1.8217 0.0317 + 7424TIP3 H241142 4.430 1.597 0.191 0.7879 -0.9349 -0.8831 + 7425TIP3 OH241143 3.180 2.726 2.650 -0.0355 0.0027 0.3373 + 7425TIP3 H141144 3.236 2.774 2.711 0.1804 -1.0547 0.9901 + 7425TIP3 H241145 3.178 2.781 2.572 1.7490 0.1851 0.3692 + 7426TIP3 OH241146 6.634 0.850 1.836 0.3274 -0.2699 0.3269 + 7426TIP3 H141147 6.548 0.828 1.800 0.2800 0.8626 -0.2945 + 7426TIP3 H241148 6.695 0.833 1.765 0.7321 -1.7313 0.9836 + 7427TIP3 OH241149 0.606 2.881 0.569 0.3533 0.0746 0.1182 + 7427TIP3 H141150 0.622 2.931 0.649 1.0737 1.7025 -0.9911 + 7427TIP3 H241151 0.691 2.843 0.546 -0.0041 -0.9964 0.4806 + 7428TIP3 OH241152 4.114 1.097 1.250 -0.0074 0.5745 -0.1729 + 7428TIP3 H141153 4.107 1.002 1.238 1.8306 0.5871 -2.0967 + 7428TIP3 H241154 4.206 1.111 1.274 -0.1069 1.8999 -0.4993 + 7429TIP3 OH241155 1.697 4.186 2.077 -0.0665 -0.2791 -0.2410 + 7429TIP3 H141156 1.615 4.230 2.098 0.1372 1.1085 -2.1550 + 7429TIP3 H241157 1.742 4.178 2.162 -1.1792 1.0021 0.4983 + 7430TIP3 OH241158 4.990 0.919 0.763 -0.0446 0.2029 -0.1740 + 7430TIP3 H141159 4.952 0.838 0.730 1.2964 0.0442 -1.4606 + 7430TIP3 H241160 5.005 0.903 0.856 -1.0428 -0.5029 -0.1194 + 7431TIP3 OH241161 4.903 4.933 0.586 -0.0716 0.2871 -0.1072 + 7431TIP3 H141162 4.893 4.990 0.509 0.2652 0.7891 0.2149 + 7431TIP3 H241163 4.839 4.863 0.572 0.0735 0.2998 -0.9063 + 7432TIP3 OH241164 5.034 5.081 8.260 0.1661 0.9757 -0.0495 + 7432TIP3 H141165 5.033 5.015 8.329 -2.2244 0.9038 -0.0802 + 7432TIP3 H241166 5.016 5.163 8.305 0.3438 1.1954 -0.3745 + 7433TIP3 OH241167 6.339 2.689 0.562 0.1690 -0.2641 -0.3189 + 7433TIP3 H141168 6.256 2.660 0.523 -0.3627 0.2473 0.4012 + 7433TIP3 H241169 6.394 2.712 0.488 -1.4491 2.4580 -0.8046 + 7434TIP3 OH241170 4.406 2.611 1.608 0.6917 0.0673 -0.1799 + 7434TIP3 H141171 4.337 2.545 1.612 0.4978 0.3008 0.4135 + 7434TIP3 H241172 4.444 2.601 1.521 -1.7137 1.5808 -1.5018 + 7435TIP3 OH241173 0.487 2.506 1.458 -0.4301 0.0347 0.3821 + 7435TIP3 H141174 0.548 2.517 1.531 -1.4950 2.4313 1.0338 + 7435TIP3 H241175 0.542 2.513 1.380 0.6825 -2.2806 0.8745 + 7436TIP3 OH241176 5.235 4.738 0.382 0.1902 0.0046 1.1388 + 7436TIP3 H141177 5.158 4.745 0.325 1.1134 0.8103 -0.0765 + 7436TIP3 H241178 5.298 4.687 0.330 0.5197 -0.5630 2.0749 + 7437TIP3 OH241179 5.521 1.480 2.347 -0.0569 0.1127 -0.2164 + 7437TIP3 H141180 5.524 1.484 2.442 0.5836 0.3521 -0.2366 + 7437TIP3 H241181 5.597 1.532 2.319 -0.4624 0.3727 -0.8645 + 7438TIP3 OH241182 6.149 1.200 7.762 0.0490 0.3593 -0.1176 + 7438TIP3 H141183 6.202 1.244 7.695 1.6614 -1.8017 -0.3664 + 7438TIP3 H241184 6.172 1.245 7.843 -0.4557 1.7388 -0.6975 + 7439TIP3 OH241185 4.871 6.511 7.523 0.1627 -0.3142 0.5828 + 7439TIP3 H141186 4.849 6.561 7.444 -0.1413 1.0111 1.4801 + 7439TIP3 H241187 4.861 6.573 7.594 0.2089 -1.5559 1.7065 + 7440TIP3 OH241188 2.852 1.083 2.095 -0.2347 -0.0341 0.4595 + 7440TIP3 H141189 2.900 1.076 2.012 -0.9087 -0.9048 0.1124 + 7440TIP3 H241190 2.874 1.002 2.141 1.6343 1.2775 2.0064 + 7441TIP3 OH241191 0.809 1.367 9.816 0.3033 0.2939 -0.2320 + 7441TIP3 H141192 0.807 1.295 9.753 0.2503 -0.2263 0.3425 + 7441TIP3 H241193 0.861 1.435 9.774 1.7399 -0.6976 -0.1456 + 7442TIP3 OH241194 2.292 3.213 1.174 0.0350 0.1154 0.7063 + 7442TIP3 H141195 2.224 3.259 1.125 -0.4448 0.5670 1.7637 + 7442TIP3 H241196 2.359 3.193 1.109 -1.1425 -0.4367 -0.3869 + 7443TIP3 OH241197 3.104 2.069 8.638 0.4431 0.1780 -0.1774 + 7443TIP3 H141198 3.175 2.123 8.603 -0.2921 1.1445 -0.2094 + 7443TIP3 H241199 3.066 2.028 8.560 2.7548 -2.7001 0.0349 + 7444TIP3 OH241200 6.662 5.262 2.138 -0.0057 0.3585 0.8663 + 7444TIP3 H141201 6.618 5.344 2.116 -1.3408 -0.5212 0.1689 + 7444TIP3 H241202 6.741 5.290 2.186 0.5424 2.1228 -0.9180 + 7445TIP3 OH241203 2.021 3.134 8.434 0.1342 0.0749 0.0043 + 7445TIP3 H141204 2.045 3.203 8.373 0.2780 0.9069 0.9654 + 7445TIP3 H241205 2.011 3.056 8.380 0.7167 0.6772 -1.0014 + 7446TIP3 OH241206 3.981 1.814 7.190 0.2325 -0.5353 0.3640 + 7446TIP3 H141207 3.921 1.835 7.118 -0.0036 -0.7189 0.5050 + 7446TIP3 H241208 4.024 1.733 7.163 0.2267 -0.5439 0.3809 + 7447TIP3 OH241209 2.631 2.062 7.883 -0.1562 -0.1807 -0.3999 + 7447TIP3 H141210 2.558 2.118 7.857 -2.1377 -2.3485 0.1729 + 7447TIP3 H241211 2.699 2.123 7.912 -1.9762 1.9191 -0.2996 + 7448TIP3 OH241212 6.418 4.871 0.443 0.5454 -0.4917 0.4804 + 7448TIP3 H141213 6.398 4.943 0.383 -0.5267 -1.6803 -0.6639 + 7448TIP3 H241214 6.379 4.897 0.526 -0.2974 0.0270 -0.0685 + 7449TIP3 OH241215 6.533 6.402 0.427 -0.2912 0.0475 0.1245 + 7449TIP3 H141216 6.576 6.448 0.499 -0.1775 -0.0502 0.1209 + 7449TIP3 H241217 6.586 6.423 0.350 0.7290 -1.3623 0.3825 + 7450TIP3 OH241218 4.496 4.239 9.561 -0.1840 -0.4428 0.3812 + 7450TIP3 H141219 4.494 4.317 9.505 -0.4316 -0.6908 0.0386 + 7450TIP3 H241220 4.569 4.255 9.621 1.5103 -1.0989 -1.3937 + 7451TIP3 OH241221 0.421 3.000 2.949 0.6246 -0.1845 -0.7765 + 7451TIP3 H141222 0.421 2.960 3.036 0.7923 0.5912 -0.4031 + 7451TIP3 H241223 0.328 3.016 2.930 0.4306 -1.9227 -1.5182 + 7452TIP3 OH241224 0.188 2.861 2.360 0.4179 0.3975 0.5607 + 7452TIP3 H141225 0.197 2.842 2.454 1.2339 -1.4091 0.1611 + 7452TIP3 H241226 0.275 2.890 2.333 0.4235 0.0678 0.2107 + 7453TIP3 OH241227 1.974 4.611 1.848 -0.4585 -0.3094 0.6343 + 7453TIP3 H141228 1.978 4.700 1.812 0.3812 -0.0828 1.2663 + 7453TIP3 H241229 1.909 4.566 1.794 0.2152 0.2419 -0.6628 + 7454TIP3 OH241230 3.412 1.341 7.416 -0.2371 -0.1534 -0.0475 + 7454TIP3 H141231 3.429 1.341 7.322 -0.8603 -0.6966 -0.1707 + 7454TIP3 H241232 3.328 1.295 7.425 1.8772 -4.1932 1.1591 + 7455TIP3 OH241233 2.508 2.563 9.431 0.1131 -0.0800 0.3276 + 7455TIP3 H141234 2.591 2.577 9.386 0.4594 -0.2313 0.8991 + 7455TIP3 H241235 2.529 2.577 9.524 -0.4628 -0.2740 0.4901 + 7456TIP3 OH241236 2.084 1.272 2.265 0.7935 -0.0998 -0.3352 + 7456TIP3 H141237 2.094 1.204 2.332 -0.0575 -0.1138 -0.2138 + 7456TIP3 H241238 2.040 1.227 2.192 1.9411 -0.1562 -1.0334 + 7457TIP3 OH241239 6.415 6.062 9.953 0.6930 -0.1459 -0.6518 + 7457TIP3 H141240 6.407 6.014 10.035 -1.6625 0.6800 -0.3584 + 7457TIP3 H241241 6.467 6.139 9.974 1.9892 -1.0308 -0.4805 + 7458TIP3 OH241242 5.125 2.255 7.751 -0.2752 -0.0495 0.2674 + 7458TIP3 H141243 5.146 2.162 7.741 -1.3201 -0.3480 0.6886 + 7458TIP3 H241244 5.104 2.284 7.663 -0.6703 -0.4131 0.2349 + 7459TIP3 OH241245 1.086 2.325 2.597 0.0214 -0.3202 0.4688 + 7459TIP3 H141246 1.083 2.376 2.516 0.2797 -1.0489 -0.0115 + 7459TIP3 H241247 0.997 2.289 2.606 -0.3240 0.6667 1.1152 + 7460TIP3 OH241248 3.745 1.187 8.097 -0.1769 -0.8621 0.0318 + 7460TIP3 H141249 3.784 1.270 8.071 -1.6683 0.3701 1.5350 + 7460TIP3 H241250 3.666 1.179 8.044 0.5788 -1.9644 -0.9834 + 7461TIP3 OH241251 4.350 1.007 8.237 -0.6436 0.2211 0.6265 + 7461TIP3 H141252 4.372 1.016 8.144 0.2026 1.4033 0.9195 + 7461TIP3 H241253 4.267 0.959 8.237 0.0621 -1.0835 -0.6779 + 7462TIP3 OH241254 2.947 2.541 0.720 -0.2646 -0.2498 0.5973 + 7462TIP3 H141255 2.884 2.549 0.792 0.5727 1.0579 1.2146 + 7462TIP3 H241256 2.975 2.630 0.702 -0.2058 -0.5791 -1.1678 + 7463TIP3 OH241257 5.858 6.305 7.688 -0.1449 0.4562 -0.3017 + 7463TIP3 H141258 5.802 6.227 7.693 -1.2295 1.2101 -0.3733 + 7463TIP3 H241259 5.946 6.270 7.674 -0.4560 -0.7991 0.6274 + 7464TIP3 OH241260 2.898 5.538 9.011 0.4044 0.2936 -0.4357 + 7464TIP3 H141261 2.985 5.546 9.050 1.3483 -4.1203 -1.1077 + 7464TIP3 H241262 2.841 5.511 9.083 0.4784 -0.5372 -0.6784 + 7465TIP3 OH241263 4.250 1.458 9.802 0.0076 -0.8222 0.0955 + 7465TIP3 H141264 4.272 1.369 9.775 -1.2875 -0.6850 -1.6041 + 7465TIP3 H241265 4.164 1.450 9.843 0.5254 -0.5378 1.2785 + 7466TIP3 OH241266 2.520 4.254 8.847 -0.0382 -0.3563 -0.2179 + 7466TIP3 H141267 2.459 4.217 8.911 -0.0695 0.8081 0.4608 + 7466TIP3 H241268 2.476 4.333 8.815 0.8584 0.1914 -0.1296 + 7467TIP3 OH241269 5.933 6.420 0.205 0.1445 -0.0672 -0.1665 + 7467TIP3 H141270 5.875 6.396 0.278 1.4888 0.5459 1.1397 + 7467TIP3 H241271 6.005 6.358 0.210 1.2102 1.1587 0.2362 + 7468TIP3 OH241272 0.695 6.017 8.441 -0.8586 0.0565 0.3223 + 7468TIP3 H141273 0.778 6.055 8.412 -2.4417 1.4516 -2.7903 + 7468TIP3 H241274 0.686 6.047 8.532 1.4962 0.7439 0.4036 + 7469TIP3 OH241275 1.746 1.444 1.866 -0.3266 0.2845 -0.2117 + 7469TIP3 H141276 1.686 1.516 1.852 -0.8218 -0.1704 -0.4794 + 7469TIP3 H241277 1.695 1.365 1.846 -0.0167 -0.1849 0.7808 + 7470TIP3 OH241278 4.575 6.157 0.966 0.6172 -0.0505 0.2984 + 7470TIP3 H141279 4.659 6.175 0.924 0.5386 -0.6546 -0.1302 + 7470TIP3 H241280 4.578 6.208 1.047 -0.0955 2.9067 -1.3753 + 7471TIP3 OH241281 4.386 3.398 9.704 0.2429 0.1246 0.2151 + 7471TIP3 H141282 4.408 3.311 9.736 2.3038 -0.1406 -1.6172 + 7471TIP3 H241283 4.356 3.446 9.781 -1.1776 -2.2294 1.2212 + 7472TIP3 OH241284 2.161 6.092 7.112 0.4656 0.1350 -0.0302 + 7472TIP3 H141285 2.134 6.004 7.087 1.5643 -0.4514 0.7236 + 7472TIP3 H241286 2.257 6.091 7.104 0.6309 0.7593 1.4091 + 7473TIP3 OH241287 2.540 2.214 1.710 -0.6599 -0.6264 0.5636 + 7473TIP3 H141288 2.538 2.245 1.800 -0.2570 -1.5093 0.8910 + 7473TIP3 H241289 2.467 2.152 1.704 -0.3443 -0.9873 0.4397 + 7474TIP3 OH241290 2.118 3.361 0.962 -0.0610 0.9626 0.1385 + 7474TIP3 H141291 2.201 3.383 0.921 0.5393 0.0772 0.8349 + 7474TIP3 H241292 2.060 3.340 0.889 0.3116 1.6031 -0.3510 + 7475TIP3 OH241293 4.496 2.642 9.357 -0.0030 -0.2285 0.3581 + 7475TIP3 H141294 4.576 2.641 9.409 1.9531 -1.3975 -2.4130 + 7475TIP3 H241295 4.440 2.575 9.398 1.2995 -0.8798 1.1228 + 7476TIP3 OH241296 6.288 4.459 6.263 -0.1703 0.4569 -0.4736 + 7476TIP3 H141297 6.222 4.526 6.244 0.3004 0.8583 -0.7326 + 7476TIP3 H241298 6.364 4.486 6.211 0.4476 0.4102 0.3904 + 7477TIP3 OH241299 0.601 6.014 1.838 0.4449 -0.0826 0.1622 + 7477TIP3 H141300 0.657 5.972 1.903 0.4454 -0.1332 0.1290 + 7477TIP3 H241301 0.516 6.022 1.881 0.2780 -0.6785 -0.0521 + 7478TIP3 OH241302 5.301 5.057 0.356 0.2881 0.2440 -0.0462 + 7478TIP3 H141303 5.378 5.102 0.389 0.3989 0.8206 -1.0214 + 7478TIP3 H241304 5.328 4.966 0.346 0.3886 0.1583 0.9709 + 7479TIP3 OH241305 3.718 0.831 0.539 0.2066 0.3314 0.8066 + 7479TIP3 H141306 3.650 0.816 0.605 -0.3906 1.9243 0.5946 + 7479TIP3 H241307 3.684 0.790 0.460 -0.6892 1.3635 0.6249 + 7480TIP3 OH241308 0.588 3.643 0.840 -0.2262 -0.4002 -0.4381 + 7480TIP3 H141309 0.590 3.704 0.766 1.1947 -0.7222 -0.6874 + 7480TIP3 H241310 0.672 3.598 0.836 -0.6588 -1.3335 0.6251 + 7481TIP3 OH241311 0.050 1.153 0.640 -0.0534 -0.5820 0.3870 + 7481TIP3 H141312 0.038 1.124 0.730 0.0250 -1.0504 0.2486 + 7481TIP3 H241313 -0.017 1.107 0.590 2.3137 -3.5108 -0.4462 + 7482TIP3 OH241314 3.272 0.558 8.485 -0.2781 -0.3507 0.0474 + 7482TIP3 H141315 3.218 0.541 8.407 -0.2199 -0.0858 -0.0507 + 7482TIP3 H241316 3.357 0.519 8.464 -0.9960 -2.5371 0.9877 + 7483TIP3 OH241317 5.420 4.638 2.258 -0.2325 0.3192 -0.1667 + 7483TIP3 H141318 5.445 4.552 2.223 2.2514 0.2747 1.4584 + 7483TIP3 H241319 5.354 4.618 2.324 -0.3577 -0.2601 -0.4606 + 7484TIP3 OH241320 5.414 6.303 2.858 -0.4704 -0.0529 -0.1610 + 7484TIP3 H141321 5.404 6.231 2.795 0.1596 -0.2765 -0.0036 + 7484TIP3 H241322 5.326 6.316 2.893 -0.3792 -1.5064 0.6492 + 7485TIP3 OH241323 3.850 3.491 9.731 -0.1084 -0.2416 0.6441 + 7485TIP3 H141324 3.770 3.528 9.693 -0.3067 1.0384 2.2050 + 7485TIP3 H241325 3.859 3.405 9.689 -1.4712 0.2078 -0.6558 + 7486TIP3 OH241326 6.530 5.611 9.107 -0.4913 0.3436 -0.5381 + 7486TIP3 H141327 6.440 5.579 9.118 0.2252 -2.5859 -2.0991 + 7486TIP3 H241328 6.570 5.597 9.193 -1.3085 1.0434 -0.0226 + 7487TIP3 OH241329 6.007 5.469 6.918 -0.3383 -0.5994 0.1271 + 7487TIP3 H141330 5.966 5.554 6.907 -0.4209 -0.6850 -0.2442 + 7487TIP3 H241331 6.015 5.434 6.829 0.4175 -0.6418 0.2008 + 7488TIP3 OH241332 4.337 4.472 2.056 -0.3203 0.0562 0.0138 + 7488TIP3 H141333 4.321 4.403 1.992 1.3704 -0.8549 0.5042 + 7488TIP3 H241334 4.391 4.536 2.010 -1.3352 0.7460 -0.2428 + 7489TIP3 OH241335 2.180 4.424 6.818 0.1483 0.2394 -0.0197 + 7489TIP3 H141336 2.179 4.520 6.817 1.2462 0.2764 0.6035 + 7489TIP3 H241337 2.250 4.402 6.879 -1.3505 -0.9784 1.3327 + 7490TIP3 OH241338 5.361 4.097 1.889 -0.0917 0.1126 -0.4468 + 7490TIP3 H141339 5.388 4.016 1.932 -1.9284 0.7531 2.1790 + 7490TIP3 H241340 5.356 4.075 1.796 2.0039 -1.9824 -0.1478 + 7491TIP3 OH241341 6.169 4.708 9.386 -0.1527 0.2877 0.1676 + 7491TIP3 H141342 6.177 4.796 9.349 -0.0950 -0.0542 -0.6521 + 7491TIP3 H241343 6.213 4.651 9.322 -1.5968 -0.5474 -0.1203 + 7492TIP3 OH241344 0.659 3.639 1.427 0.4262 0.2765 -0.6820 + 7492TIP3 H141345 0.630 3.581 1.357 0.6384 -0.4387 -0.1898 + 7492TIP3 H241346 0.612 3.721 1.412 0.6659 0.2124 -1.8006 + 7493TIP3 OH241347 1.857 5.063 8.528 -0.1041 0.4813 0.1135 + 7493TIP3 H141348 1.790 5.038 8.465 0.1533 -0.4668 0.1983 + 7493TIP3 H241349 1.823 5.035 8.612 1.3324 -2.1750 -0.0690 + 7494TIP3 OH241350 6.038 3.780 7.361 -0.8213 0.2595 0.5410 + 7494TIP3 H141351 5.983 3.713 7.320 -0.0426 0.9970 -1.8930 + 7494TIP3 H241352 5.993 3.862 7.344 -0.6239 0.5728 1.4850 + 7495TIP3 OH241353 1.249 4.685 8.972 0.4827 -0.2111 0.0408 + 7495TIP3 H141354 1.282 4.626 9.040 -0.5226 -0.1104 0.6403 + 7495TIP3 H241355 1.321 4.693 8.910 0.0835 -3.6054 -1.1090 + 7496TIP3 OH241356 6.017 1.434 1.345 -0.5970 0.0891 0.5620 + 7496TIP3 H141357 6.109 1.408 1.351 -0.3561 1.1169 2.0331 + 7496TIP3 H241358 6.007 1.468 1.256 0.6436 0.6050 0.5969 + 7497TIP3 OH241359 6.381 5.147 6.700 0.4279 -0.1327 -0.8093 + 7497TIP3 H141360 6.453 5.091 6.672 1.4476 0.8896 -0.3639 + 7497TIP3 H241361 6.381 5.219 6.637 2.1452 1.7034 1.1092 + 7498TIP3 OH241362 6.341 3.826 0.301 -0.1551 0.0781 -0.4095 + 7498TIP3 H141363 6.413 3.794 0.355 2.7197 2.1712 -2.6594 + 7498TIP3 H241364 6.288 3.879 0.360 1.2862 0.0737 0.9493 + 7499TIP3 OH241365 5.933 0.024 8.203 0.2282 -0.4174 0.2507 + 7499TIP3 H141366 5.882 0.016 8.122 2.4779 -0.6076 -1.2627 + 7499TIP3 H241367 5.869 0.014 8.273 -1.6979 -1.2044 -1.5020 + 7500TIP3 OH241368 2.703 5.543 7.514 0.4105 -0.5658 0.2226 + 7500TIP3 H141369 2.763 5.477 7.478 -0.1325 -0.1144 -1.6040 + 7500TIP3 H241370 2.616 5.508 7.495 0.1068 0.8865 -1.3132 + 7501TIP3 OH241371 1.000 4.839 7.905 -0.1451 -0.2333 -0.1459 + 7501TIP3 H141372 0.938 4.903 7.939 0.2337 0.7587 -1.2433 + 7501TIP3 H241373 1.018 4.868 7.816 0.4881 -1.5541 -0.4786 + 7502TIP3 OH241374 3.978 6.408 1.834 -0.0202 -0.2319 0.0637 + 7502TIP3 H141375 4.056 6.393 1.781 0.4286 -1.2499 0.9934 + 7502TIP3 H241376 4.008 6.459 1.909 -0.1453 -1.0203 0.6634 + 7503TIP3 OH241377 4.013 4.053 8.321 -0.0316 -0.3253 -0.1917 + 7503TIP3 H141378 4.043 4.119 8.258 -0.4930 -0.9260 -1.0541 + 7503TIP3 H241379 3.937 4.092 8.363 0.5935 0.2924 0.3862 + 7504TIP3 OH241380 4.163 1.564 7.116 0.3622 -0.0415 -0.3559 + 7504TIP3 H141381 4.095 1.498 7.104 0.5961 -0.1201 -1.3288 + 7504TIP3 H241382 4.222 1.552 7.041 0.3222 1.3683 -0.6432 + 7505TIP3 OH241383 2.739 0.055 7.925 0.3976 0.1306 0.3381 + 7505TIP3 H141384 2.661 0.035 7.872 -0.1882 0.6440 0.9856 + 7505TIP3 H241385 2.736 0.150 7.936 1.9088 0.3476 -0.8207 + 7506TIP3 OH241386 6.513 3.403 0.359 -0.3910 -0.5083 0.2336 + 7506TIP3 H141387 6.546 3.407 0.449 -1.7397 2.0267 0.6873 + 7506TIP3 H241388 6.418 3.397 0.368 -0.7723 2.3003 -0.9229 + 7507TIP3 OH241389 6.568 0.590 0.414 0.4696 -0.1472 -0.1304 + 7507TIP3 H141390 6.657 0.625 0.407 -0.1690 1.6415 0.1477 + 7507TIP3 H241391 6.562 0.526 0.343 1.4022 1.0585 -1.3545 + 7508TIP3 OH241392 5.308 4.701 3.190 0.2578 0.3733 -0.0448 + 7508TIP3 H141393 5.338 4.785 3.157 2.3806 -0.4046 -0.2342 + 7508TIP3 H241394 5.332 4.701 3.283 1.3067 -0.4150 -0.2888 + 7509TIP3 OH241395 1.241 6.180 7.061 0.0292 0.0299 -0.4210 + 7509TIP3 H141396 1.273 6.254 7.009 1.0368 0.1758 0.3651 + 7509TIP3 H241397 1.234 6.214 7.150 0.2562 -0.7376 -0.0982 + 7510TIP3 OH241398 5.876 6.208 0.754 0.5570 0.1276 -0.8063 + 7510TIP3 H141399 5.874 6.304 0.758 -4.0902 0.2130 1.1858 + 7510TIP3 H241400 5.922 6.181 0.833 -1.4796 0.9348 0.7711 + 7511TIP3 OH241401 3.201 4.717 9.742 0.1315 -0.2189 -0.4690 + 7511TIP3 H141402 3.292 4.688 9.744 0.2332 0.1353 0.2690 + 7511TIP3 H241403 3.169 4.702 9.831 -0.5163 -0.2798 -0.7056 + 7512TIP3 OH241404 5.729 0.481 1.472 -0.1885 0.3013 -0.3764 + 7512TIP3 H141405 5.681 0.423 1.413 0.1386 -1.0608 0.6519 + 7512TIP3 H241406 5.701 0.456 1.560 1.1260 0.6400 0.1721 + 7513TIP3 OH241407 0.451 5.060 0.272 -0.1445 0.4309 -0.7533 + 7513TIP3 H141408 0.420 5.030 0.357 -0.4238 0.2651 -0.9136 + 7513TIP3 H241409 0.476 4.980 0.225 -0.5044 0.4770 -1.0284 + 7514TIP3 OH241410 2.659 5.439 0.088 0.3556 -0.3940 -0.2573 + 7514TIP3 H141411 2.752 5.435 0.112 -0.0500 -0.8012 1.3820 + 7514TIP3 H241412 2.623 5.504 0.148 -0.5792 -0.8610 -0.3054 + 7515TIP3 OH241413 2.711 0.189 0.599 0.0245 0.4159 -0.5362 + 7515TIP3 H141414 2.642 0.123 0.588 0.3150 0.2639 -1.5762 + 7515TIP3 H241415 2.757 0.162 0.679 0.1047 -0.6339 -0.9103 + 7516TIP3 OH241416 0.300 3.787 9.436 -0.4535 -0.1151 0.0790 + 7516TIP3 H141417 0.364 3.753 9.498 -0.2774 -1.5346 -0.8492 + 7516TIP3 H241418 0.316 3.882 9.435 -0.6797 0.0066 2.3942 + 7517TIP3 OH241419 6.302 1.737 2.133 0.2578 0.4236 0.3897 + 7517TIP3 H141420 6.347 1.816 2.164 -0.3854 0.3470 1.5950 + 7517TIP3 H241421 6.352 1.665 2.172 0.7807 0.2176 -0.6207 + 7518TIP3 OH241422 1.129 5.816 0.712 -0.1863 0.5010 0.2168 + 7518TIP3 H141423 1.052 5.837 0.658 -0.5600 1.3340 1.0420 + 7518TIP3 H241424 1.109 5.854 0.798 0.6494 -0.2883 0.7819 + 7519TIP3 OH241425 2.281 0.929 7.658 0.4749 -0.0668 0.0891 + 7519TIP3 H141426 2.342 0.869 7.699 1.2396 0.3199 -0.4657 + 7519TIP3 H241427 2.227 0.873 7.601 -0.0248 -0.4739 0.9306 + 7520TIP3 OH241428 3.491 5.577 2.975 -0.4147 -0.1142 -0.4009 + 7520TIP3 H141429 3.505 5.670 2.988 1.1654 -0.4944 0.9450 + 7520TIP3 H241430 3.525 5.559 2.888 -0.8515 0.5732 -0.7227 + 7521TIP3 OH241431 4.530 2.803 0.242 0.7163 0.8035 -0.0738 + 7521TIP3 H141432 4.447 2.787 0.287 -0.0994 -0.9589 -2.0510 + 7521TIP3 H241433 4.592 2.822 0.312 -1.1108 1.1260 1.5371 + 7522TIP3 OH241434 3.405 2.089 8.167 -0.1105 -0.4372 -0.1220 + 7522TIP3 H141435 3.331 2.078 8.108 0.4789 -0.5500 -0.8563 + 7522TIP3 H241436 3.476 2.121 8.111 0.9324 -2.0957 0.1936 + 7523TIP3 OH241437 5.043 1.524 1.665 0.6568 -0.0891 -0.2355 + 7523TIP3 H141438 5.037 1.610 1.708 -0.0846 -1.6338 3.0848 + 7523TIP3 H241439 5.098 1.539 1.588 3.3590 2.7182 2.0172 + 7524TIP3 OH241440 4.996 1.893 9.281 0.4012 0.1666 0.6573 + 7524TIP3 H141441 5.025 1.801 9.279 0.6979 0.2494 0.9853 + 7524TIP3 H241442 4.911 1.892 9.237 1.2664 0.0560 -1.0884 + 7525TIP3 OH241443 4.221 3.025 1.882 0.0626 0.0783 -0.3823 + 7525TIP3 H141444 4.178 3.106 1.909 -1.1825 -0.9070 0.7466 + 7525TIP3 H241445 4.278 3.051 1.810 -1.2801 1.7211 -0.9236 + 7526TIP3 OH241446 4.526 3.524 1.854 -0.2475 -0.6186 0.0852 + 7526TIP3 H141447 4.614 3.522 1.893 0.3929 1.1898 -1.1581 + 7526TIP3 H241448 4.518 3.440 1.809 -0.1791 -1.8617 2.2491 + 7527TIP3 OH241449 5.496 0.133 8.613 0.2442 0.0265 -0.2975 + 7527TIP3 H141450 5.410 0.107 8.644 -0.9468 0.0421 -3.3049 + 7527TIP3 H241451 5.538 0.052 8.587 0.9839 0.0788 0.6497 + 7528TIP3 OH241452 6.530 0.432 8.917 -0.3089 0.0705 -0.0997 + 7528TIP3 H141453 6.483 0.362 8.870 -0.1339 0.4845 -0.9007 + 7528TIP3 H241454 6.475 0.449 8.993 -1.8977 1.0585 -1.3940 + 7529TIP3 OH241455 4.089 0.577 0.025 -0.4492 -0.2886 0.0995 + 7529TIP3 H141456 4.119 0.513 -0.041 -1.4698 -0.4539 -0.2179 + 7529TIP3 H241457 3.999 0.552 0.043 -1.4201 1.9759 -1.1864 + 7530TIP3 OH241458 3.291 3.575 2.433 -0.2067 0.3685 0.2637 + 7530TIP3 H141459 3.302 3.612 2.521 0.7487 -1.7131 1.0905 + 7530TIP3 H241460 3.281 3.652 2.377 -2.4605 1.7480 2.3418 + 7531TIP3 OH241461 1.613 2.195 2.625 -0.1074 -0.1357 -0.0095 + 7531TIP3 H141462 1.580 2.138 2.694 -0.9143 1.5590 1.0572 + 7531TIP3 H241463 1.661 2.263 2.671 -1.0227 1.2740 -1.0509 + 7532TIP3 OH241464 1.539 0.099 1.347 -0.0239 0.4168 0.2114 + 7532TIP3 H141465 1.554 0.005 1.333 0.0469 0.1512 1.8756 + 7532TIP3 H241466 1.616 0.129 1.395 -0.6506 1.0130 0.8684 + 7533TIP3 OH241467 3.919 0.174 0.532 0.5480 -0.0377 0.0250 + 7533TIP3 H141468 3.906 0.230 0.608 -0.8089 -1.4304 0.8730 + 7533TIP3 H241469 3.948 0.234 0.463 1.0925 1.3740 1.4045 + 7534TIP3 OH241470 3.082 1.635 7.937 -0.1488 -0.1292 0.2223 + 7534TIP3 H141471 3.111 1.545 7.953 -2.2251 -0.6976 1.2717 + 7534TIP3 H241472 3.137 1.689 7.994 0.1704 -0.8976 0.6551 + 7535TIP3 OH241473 2.955 3.888 2.220 -0.2053 -0.6205 -0.0572 + 7535TIP3 H141474 2.935 3.816 2.161 -0.0695 -1.1434 0.5265 + 7535TIP3 H241475 2.952 3.849 2.308 0.9902 -0.1748 0.1975 + 7536TIP3 OH241476 4.203 2.932 2.592 -0.0170 0.4981 -0.2693 + 7536TIP3 H141477 4.162 2.933 2.678 -0.9202 -0.1902 -0.6762 + 7536TIP3 H241478 4.211 2.839 2.570 0.3977 0.6603 -0.8438 + 7537TIP3 OH241479 5.806 3.177 0.686 -0.1674 -0.1798 0.0533 + 7537TIP3 H141480 5.745 3.114 0.725 0.7344 -0.2406 1.4637 + 7537TIP3 H241481 5.751 3.239 0.639 -1.0716 -2.4110 -2.0797 + 7538TIP3 OH241482 5.017 6.569 9.232 0.5829 -0.4705 -0.0050 + 7538TIP3 H141483 4.964 6.610 9.163 0.0890 -2.3884 -0.8524 + 7538TIP3 H241484 5.087 6.524 9.184 0.0986 -2.0261 0.6737 + 7539TIP3 OH241485 2.932 2.863 9.283 0.5112 -0.4226 0.5170 + 7539TIP3 H141486 2.922 2.824 9.370 -0.0399 0.1687 0.7256 + 7539TIP3 H241487 2.846 2.855 9.243 0.4751 0.2667 0.4394 + 7540TIP3 OH241488 2.659 3.549 0.797 -0.1371 -0.9826 0.6402 + 7540TIP3 H141489 2.722 3.606 0.753 -1.4310 -1.5548 -2.1407 + 7540TIP3 H241490 2.672 3.463 0.757 -1.3482 -1.5670 1.4355 + 7541TIP3 OH241491 3.548 2.196 7.972 -0.1072 -0.4014 -0.2068 + 7541TIP3 H141492 3.542 2.279 7.925 1.7194 0.7855 1.5347 + 7541TIP3 H241493 3.590 2.136 7.910 0.4607 0.5614 -0.7761 + 7542TIP3 OH241494 1.687 2.126 1.815 -0.1583 -0.1316 0.0144 + 7542TIP3 H141495 1.762 2.170 1.856 1.4844 -0.8873 -1.9943 + 7542TIP3 H241496 1.655 2.189 1.750 -0.6221 -0.2023 0.1729 + 7543TIP3 OH241497 6.169 3.681 1.360 0.4273 0.4450 0.0606 + 7543TIP3 H141498 6.100 3.624 1.395 0.9978 0.3401 1.0498 + 7543TIP3 H241499 6.218 3.708 1.437 2.0436 -0.1906 -0.7071 + 7544TIP3 OH241500 2.588 0.681 9.862 -0.4359 0.1938 0.2805 + 7544TIP3 H141501 2.547 0.737 9.796 0.7967 -0.2116 -0.8777 + 7544TIP3 H241502 2.516 0.629 9.897 -1.3727 1.5040 0.3936 + 7545TIP3 OH241503 1.333 2.925 9.285 -0.0829 -0.0061 0.4376 + 7545TIP3 H141504 1.400 2.913 9.352 -0.3321 -2.8361 0.2881 + 7545TIP3 H241505 1.382 2.956 9.208 1.1042 -2.0023 0.3361 + 7546TIP3 OH241506 3.965 6.632 2.689 0.0418 -0.4784 -0.1987 + 7546TIP3 H141507 4.007 6.711 2.655 0.1969 -0.3940 0.1894 + 7546TIP3 H241508 3.924 6.659 2.771 -2.3707 -0.1010 -1.4516 + 7547TIP3 OH241509 3.360 0.207 0.860 -0.0938 -0.3320 0.3371 + 7547TIP3 H141510 3.306 0.171 0.789 1.8027 1.6819 -2.2841 + 7547TIP3 H241511 3.432 0.144 0.869 0.4071 0.0856 -0.5706 + 7548TIP3 OH241512 6.058 1.695 9.156 -0.4109 -0.2723 0.4670 + 7548TIP3 H141513 6.029 1.752 9.085 0.8829 -0.0504 0.0925 + 7548TIP3 H241514 5.995 1.710 9.226 -1.9451 -0.7897 -0.7526 + 7549TIP3 OH241515 0.171 5.173 9.218 -0.5049 -0.1942 0.3971 + 7549TIP3 H141516 0.080 5.146 9.209 -0.7767 0.7698 0.0444 + 7549TIP3 H241517 0.206 5.120 9.289 -1.2937 -0.7002 0.4113 + 7550TIP3 OH241518 2.142 4.239 0.415 -0.0766 -0.3164 -0.8277 + 7550TIP3 H141519 2.178 4.326 0.401 -0.6313 -0.2149 -1.6562 + 7550TIP3 H241520 2.129 4.234 0.510 -0.5052 0.6866 -0.8177 + 7551TIP3 OH241521 4.765 5.135 8.975 0.5446 0.6022 -0.2577 + 7551TIP3 H141522 4.749 5.153 9.068 1.2224 -0.4049 0.0603 + 7551TIP3 H241523 4.692 5.078 8.949 1.6738 -1.1821 0.3229 + 7552TIP3 OH241524 2.423 6.039 2.440 -0.3861 0.3344 -0.6550 + 7552TIP3 H141525 2.355 6.052 2.373 1.1178 -0.1244 -2.3726 + 7552TIP3 H241526 2.505 6.036 2.390 1.0175 1.6491 1.3779 + 7553TIP3 OH241527 0.346 2.217 7.787 0.0229 0.3287 -0.2599 + 7553TIP3 H141528 0.434 2.199 7.819 -0.1023 -0.5703 -0.3857 + 7553TIP3 H241529 0.317 2.134 7.750 -0.8225 0.6576 -0.3552 + 7554TIP3 OH241530 0.025 2.042 8.366 -0.0641 -0.3074 -0.3176 + 7554TIP3 H141531 -0.046 2.100 8.396 1.6536 2.6176 -1.5251 + 7554TIP3 H241532 0.080 2.029 8.443 -0.7788 -0.8979 0.1101 + 7555TIP3 OH241533 2.755 0.602 9.642 -0.6129 0.2725 -0.7316 + 7555TIP3 H141534 2.708 0.642 9.715 -2.4973 -0.4585 -1.4723 + 7555TIP3 H241535 2.689 0.593 9.573 0.2560 -2.0557 -1.3588 + 7556TIP3 OH241536 5.010 5.241 9.778 -0.3921 -0.4895 0.5440 + 7556TIP3 H141537 5.060 5.198 9.847 0.3473 0.1024 0.3950 + 7556TIP3 H241538 5.043 5.202 9.697 0.5265 0.5492 0.3847 + 7557TIP3 OH241539 0.386 4.000 6.903 -0.8721 0.3469 -0.1316 + 7557TIP3 H141540 0.334 4.066 6.857 -2.0409 -0.7088 -0.3868 + 7557TIP3 H241541 0.398 3.930 6.839 2.7158 1.3732 -0.8150 + 7558TIP3 OH241542 4.640 2.662 8.033 0.1181 -0.1012 -0.6936 + 7558TIP3 H141543 4.656 2.630 8.122 -1.6516 -0.1088 -0.3473 + 7558TIP3 H241544 4.567 2.609 8.001 -1.5710 2.1824 -0.8450 + 7559TIP3 OH241545 5.452 5.149 1.155 -0.3558 0.0105 0.1887 + 7559TIP3 H141546 5.376 5.176 1.207 -0.3426 1.2201 -0.3812 + 7559TIP3 H241547 5.420 5.148 1.065 0.0242 -0.5497 0.0555 + 7560TIP3 OH241548 1.316 3.261 2.288 0.1888 -0.1054 -0.4459 + 7560TIP3 H141549 1.366 3.292 2.212 0.7195 -1.4648 -0.6759 + 7560TIP3 H241550 1.365 3.294 2.363 -0.2742 1.1536 -0.6753 + 7561TIP3 OH241551 2.317 6.665 2.260 0.0318 -0.6274 0.2837 + 7561TIP3 H141552 2.324 6.653 2.354 -0.6295 -2.5232 0.1306 + 7561TIP3 H241553 2.406 6.652 2.227 -0.1835 -2.8122 0.4144 + 7562TIP3 OH241554 4.645 3.390 9.153 -0.1584 0.2417 0.4703 + 7562TIP3 H141555 4.683 3.307 9.183 1.6634 0.8062 -0.1540 + 7562TIP3 H241556 4.715 3.454 9.164 -1.3707 1.6229 0.4574 + 7563TIP3 OH241557 0.338 6.143 8.936 0.4964 -0.4041 0.6171 + 7563TIP3 H141558 0.403 6.213 8.946 -1.7021 1.7533 0.4810 + 7563TIP3 H241559 0.266 6.169 8.993 -0.6099 -2.3337 0.1724 + 7564TIP3 OH241560 2.783 5.911 7.965 -0.0809 0.2349 -0.1029 + 7564TIP3 H141561 2.737 5.872 8.039 1.6462 0.7290 1.3060 + 7564TIP3 H241562 2.827 5.837 7.922 0.5214 0.1853 0.5828 + 7565TIP3 OH241563 5.054 5.167 7.985 0.0697 -0.0279 0.0016 + 7565TIP3 H141564 5.063 5.118 8.066 0.6280 0.3558 0.1793 + 7565TIP3 H241565 4.980 5.226 8.000 1.2996 1.3464 0.9264 + 7566TIP3 OH241566 1.548 5.587 8.403 0.1001 -0.4241 -0.0903 + 7566TIP3 H141567 1.512 5.532 8.334 -1.6297 1.3372 -0.7082 + 7566TIP3 H241568 1.643 5.582 8.392 -0.0709 -2.0284 -1.0580 + 7567TIP3 OH241569 1.913 0.871 0.223 0.7432 -0.6140 -0.5980 + 7567TIP3 H141570 1.874 0.925 0.291 1.5668 1.7086 -1.8487 + 7567TIP3 H241571 2.003 0.903 0.216 0.7000 -0.7677 -2.7080 + 7568TIP3 OH241572 5.250 1.996 9.139 -0.3102 -0.1106 0.0422 + 7568TIP3 H141573 5.304 2.058 9.089 -0.4851 -0.0567 -0.0798 + 7568TIP3 H241574 5.310 1.924 9.160 -0.1806 -0.0348 -0.0654 + 7569TIP3 OH241575 0.690 2.538 9.751 -0.8737 -0.2240 0.0605 + 7569TIP3 H141576 0.708 2.502 9.837 1.4896 -0.0993 -0.3352 + 7569TIP3 H241577 0.741 2.484 9.691 -0.5800 1.1842 -0.9979 + 7570TIP3 OH241578 4.029 3.067 0.888 -0.0055 -0.4386 -0.0324 + 7570TIP3 H141579 4.118 3.053 0.919 -0.4345 -1.8341 0.6257 + 7570TIP3 H241580 4.034 3.058 0.793 1.1304 2.8621 -0.4214 + 7571TIP3 OH241581 5.036 2.943 1.456 -0.1311 0.1131 0.0298 + 7571TIP3 H141582 4.984 3.012 1.415 2.4224 1.4156 -1.2511 + 7571TIP3 H241583 5.061 2.886 1.384 0.5076 -0.2870 0.5583 + 7572TIP3 OH241584 5.880 4.877 2.574 -0.2225 -0.0276 -0.1553 + 7572TIP3 H141585 5.974 4.869 2.592 -0.5589 0.0929 2.0149 + 7572TIP3 H241586 5.842 4.902 2.659 -2.3630 -1.3140 -0.6605 + 7573TIP3 OH241587 6.294 6.029 2.317 -0.2584 0.7216 -0.7331 + 7573TIP3 H141588 6.259 6.001 2.401 -1.0450 2.5772 -0.3982 + 7573TIP3 H241589 6.389 6.030 2.330 -0.4191 2.1148 0.5404 + 7574TIP3 OH241590 1.369 5.005 1.706 0.2565 -0.4076 0.2817 + 7574TIP3 H141591 1.332 5.092 1.718 0.6380 -0.3867 1.4004 + 7574TIP3 H241592 1.416 4.987 1.787 2.0572 -0.7406 -0.7729 + 7575TIP3 OH241593 1.755 1.392 0.882 0.2644 0.3310 0.4680 + 7575TIP3 H141594 1.742 1.471 0.830 -1.1158 -0.9828 -1.3393 + 7575TIP3 H241595 1.686 1.332 0.852 -0.1649 -0.7836 3.3709 + 7576TIP3 OH241596 1.265 5.212 6.953 0.3518 -0.1665 0.5423 + 7576TIP3 H141597 1.328 5.162 6.901 -1.5364 -0.6284 -1.4778 + 7576TIP3 H241598 1.237 5.283 6.895 0.7519 1.4695 2.2731 + 7577TIP3 OH241599 2.075 2.494 0.647 0.1677 -0.2287 -0.2639 + 7577TIP3 H141600 2.165 2.508 0.677 -0.0482 -0.0621 0.3317 + 7577TIP3 H241601 2.023 2.551 0.703 -0.3798 -0.8463 -0.1377 + 7578TIP3 OH241602 3.539 6.094 0.781 0.0983 0.0316 -0.4157 + 7578TIP3 H141603 3.501 6.132 0.702 0.9239 -0.0022 -0.8408 + 7578TIP3 H241604 3.525 6.160 0.849 -0.2450 0.2361 -0.6774 + 7579TIP3 OH241605 1.399 5.123 0.051 -0.0065 -0.1124 -0.7492 + 7579TIP3 H141606 1.372 5.032 0.036 0.5416 -0.3930 -0.0997 + 7579TIP3 H241607 1.495 5.120 0.049 0.3025 -0.4675 3.8960 + 7580TIP3 OH241608 2.203 4.660 9.275 -0.5766 -0.6161 0.3808 + 7580TIP3 H141609 2.169 4.671 9.187 -0.5728 0.0445 0.4624 + 7580TIP3 H241610 2.233 4.747 9.301 -0.2162 -0.8841 0.8839 + 7581TIP3 OH241611 0.435 2.287 8.473 -0.4563 -0.2289 -0.0775 + 7581TIP3 H141612 0.464 2.345 8.543 -1.5116 0.2887 -0.0511 + 7581TIP3 H241613 0.515 2.242 8.445 0.2312 0.5969 0.4872 + 7582TIP3 OH241614 0.883 4.930 7.172 -0.2439 -0.6079 0.7938 + 7582TIP3 H141615 0.820 4.998 7.146 -0.8711 -1.5420 -0.2672 + 7582TIP3 H241616 0.927 4.907 7.091 -2.2963 -3.6748 0.3634 + 7583TIP3 OH241617 3.271 1.195 7.131 -0.2429 0.0195 -0.1517 + 7583TIP3 H141618 3.243 1.116 7.084 0.8913 -0.7445 0.4115 + 7583TIP3 H241619 3.190 1.244 7.145 -1.0873 -1.3935 0.1271 + 7584TIP3 OH241620 4.844 0.206 6.999 -0.4116 0.1541 0.4426 + 7584TIP3 H141621 4.906 0.138 6.974 -2.1704 -1.5514 0.4790 + 7584TIP3 H241622 4.880 0.287 6.962 0.1541 -1.2766 -2.4233 + 7585TIP3 OH241623 3.016 2.852 1.309 0.3114 0.3524 0.6848 + 7585TIP3 H141624 2.929 2.812 1.301 0.3870 0.3306 -0.0433 + 7585TIP3 H241625 3.022 2.877 1.402 0.2197 -1.2255 1.1462 + 7586TIP3 OH241626 0.092 0.090 9.906 0.4573 1.3462 -0.3435 + 7586TIP3 H141627 0.005 0.089 9.944 0.2811 -0.7601 -0.6574 + 7586TIP3 H241628 0.149 0.122 9.976 -0.1460 -0.4003 1.0183 + 7587TIP3 OH241629 1.587 0.285 9.549 -0.7945 -0.0461 0.6142 + 7587TIP3 H141630 1.593 0.197 9.512 0.4741 0.2146 0.1517 + 7587TIP3 H241631 1.677 0.310 9.567 -0.9764 1.7850 -0.7532 + 7588TIP3 OH241632 3.821 4.093 7.434 -0.0472 0.6867 0.0573 + 7588TIP3 H141633 3.913 4.119 7.440 -0.4477 2.2090 0.0522 + 7588TIP3 H241634 3.780 4.165 7.386 -0.7608 -1.2365 -2.3855 + 7589TIP3 OH241635 3.920 5.896 7.040 -0.2616 -0.3363 -0.1146 + 7589TIP3 H141636 3.881 5.810 7.049 -1.3980 0.1878 0.1243 + 7589TIP3 H241637 4.014 5.881 7.048 -0.4438 -1.5433 -0.0872 + 7590TIP3 OH241638 2.107 3.639 0.733 0.2864 0.1788 0.3730 + 7590TIP3 H141639 2.036 3.647 0.796 -0.2054 0.9872 -0.2633 + 7590TIP3 H241640 2.067 3.597 0.657 0.9083 -0.9284 0.6289 + 7591TIP3 OH241641 0.032 4.204 2.479 0.0274 0.4745 -0.2517 + 7591TIP3 H141642 0.105 4.266 2.476 -0.0705 0.5406 -1.8514 + 7591TIP3 H241643 -0.046 4.259 2.487 0.0979 0.4100 1.2747 + 7592TIP3 OH241644 2.054 6.451 6.437 -1.2091 -1.0094 -0.0235 + 7592TIP3 H141645 2.040 6.523 6.498 -1.1347 -0.8867 -0.1502 + 7592TIP3 H241646 2.110 6.488 6.369 0.1794 -1.6266 0.7359 + 7593TIP3 OH241647 0.195 0.290 7.828 0.7923 -0.1800 0.2109 + 7593TIP3 H141648 0.262 0.340 7.781 0.5636 0.1930 0.2767 + 7593TIP3 H241649 0.134 0.262 7.759 0.6773 0.0220 0.2268 + 7594TIP3 OH241650 1.721 3.904 2.529 0.4214 -0.1895 -0.2154 + 7594TIP3 H141651 1.649 3.860 2.574 1.1385 -0.4490 0.7068 + 7594TIP3 H241652 1.710 3.996 2.551 0.3511 -0.2228 -0.1091 + 7595TIP3 OH241653 3.163 1.763 2.551 -0.0480 -0.0083 0.0410 + 7595TIP3 H141654 3.171 1.718 2.635 -1.3196 -0.6006 -0.1402 + 7595TIP3 H241655 3.087 1.820 2.561 0.0750 0.2748 -0.5606 + 7596TIP3 OH241656 1.083 3.906 9.853 -0.0457 0.4243 -0.3405 + 7596TIP3 H141657 1.131 3.912 9.936 -0.0500 -2.3094 -0.0541 + 7596TIP3 H241658 1.151 3.893 9.787 -0.1379 1.2128 -0.6065 + 7597TIP3 OH241659 5.385 0.794 8.916 0.3642 -0.3560 -0.0222 + 7597TIP3 H141660 5.448 0.725 8.935 0.1171 -0.5035 0.2594 + 7597TIP3 H241661 5.398 0.812 8.823 -0.7554 -1.9975 -0.5469 + 7598TIP3 OH241662 6.621 5.697 7.794 -0.0235 -0.0682 0.4160 + 7598TIP3 H141663 6.638 5.783 7.834 0.8463 -0.4093 0.8069 + 7598TIP3 H241664 6.686 5.639 7.834 -1.5796 -1.2632 1.3012 + 7599TIP3 OH241665 2.696 5.413 6.232 -0.5136 0.4594 0.2085 + 7599TIP3 H141666 2.766 5.365 6.187 -0.4452 -1.2720 2.0415 + 7599TIP3 H241667 2.619 5.401 6.177 -0.2064 -0.7195 0.0109 + 7600TIP3 OH241668 1.393 3.490 9.600 0.1023 -0.1814 -0.5784 + 7600TIP3 H141669 1.344 3.545 9.540 -1.3422 0.8673 1.4362 + 7600TIP3 H241670 1.352 3.505 9.685 2.5348 -0.9804 0.8368 + 7601TIP3 OH241671 2.092 2.197 8.649 -0.1888 -1.0066 -0.1372 + 7601TIP3 H141672 2.005 2.203 8.688 0.5059 -1.0087 1.4827 + 7601TIP3 H241673 2.102 2.104 8.627 -1.2801 -0.7305 -2.1090 + 7602TIP3 OH241674 5.523 4.978 0.768 0.6543 0.2651 0.1893 + 7602TIP3 H141675 5.456 5.030 0.813 0.7328 1.9497 -1.5039 + 7602TIP3 H241676 5.474 4.931 0.700 1.0243 0.7274 -0.4065 + 7603TIP3 OH241677 1.946 5.975 9.150 -0.4795 0.0072 -0.4852 + 7603TIP3 H141678 1.999 5.899 9.177 -0.8237 0.2997 1.1098 + 7603TIP3 H241679 2.008 6.032 9.105 0.3341 -0.1577 0.3901 + 7604TIP3 OH241680 0.307 3.617 2.245 -0.1252 0.6528 0.3605 + 7604TIP3 H141681 0.248 3.607 2.320 0.9031 1.1350 1.2613 + 7604TIP3 H241682 0.381 3.668 2.279 1.4737 -1.0425 -0.3454 + 7605TIP3 OH241683 2.964 3.352 9.007 -0.5913 0.1540 -0.6623 + 7605TIP3 H141684 2.943 3.272 9.054 -0.7193 0.3524 -0.3742 + 7605TIP3 H241685 2.949 3.331 8.915 -1.2380 0.0354 -0.5377 + 7606TIP3 OH241686 3.793 5.670 1.155 -0.3609 0.1328 -0.3393 + 7606TIP3 H141687 3.874 5.618 1.160 0.2515 1.1485 0.7148 + 7606TIP3 H241688 3.822 5.756 1.124 -1.3889 -0.1368 -2.2373 + 7607TIP3 OH241689 4.593 5.896 1.818 0.3416 0.2472 0.4250 + 7607TIP3 H141690 4.553 5.850 1.892 0.7665 1.5685 1.5219 + 7607TIP3 H241691 4.518 5.928 1.767 -0.0005 0.8187 1.2606 + 7608TIP3 OH241692 5.153 1.800 0.748 -0.1853 0.5817 -0.0104 + 7608TIP3 H141693 5.186 1.743 0.679 2.4258 1.8591 0.0690 + 7608TIP3 H241694 5.174 1.754 0.829 -0.6190 0.4257 0.0212 + 7609TIP3 OH241695 1.354 0.419 2.681 -0.0274 0.3809 0.0287 + 7609TIP3 H141696 1.350 0.362 2.758 1.8915 -0.7468 -0.6416 + 7609TIP3 H241697 1.274 0.398 2.632 -0.8182 0.4495 1.2443 + 7610TIP3 OH241698 5.945 5.920 7.770 0.2447 0.3906 -0.0673 + 7610TIP3 H141699 5.875 5.980 7.747 -1.3513 -0.8348 1.3566 + 7610TIP3 H241700 5.972 5.947 7.858 -0.5760 -0.9877 0.6364 + 7611TIP3 OH241701 2.858 3.516 0.028 -0.2620 -0.7280 -0.1030 + 7611TIP3 H141702 2.774 3.509 -0.016 -1.0429 -0.0627 1.2049 + 7611TIP3 H241703 2.836 3.549 0.115 1.2668 -1.4186 0.5771 + 7612TIP3 OH241704 0.987 2.068 8.768 0.1943 0.0754 -0.9766 + 7612TIP3 H141705 0.974 2.012 8.844 -0.7973 0.6078 -0.7329 + 7612TIP3 H241706 0.970 2.012 8.692 -0.4623 -0.0500 -0.7435 + 7613TIP3 OH241707 0.863 3.768 2.664 -0.1425 0.0211 0.9047 + 7613TIP3 H141708 0.938 3.803 2.616 -0.9354 1.4025 0.6302 + 7613TIP3 H241709 0.877 3.796 2.755 0.2818 -0.7738 1.0914 + 7614TIP3 OH241710 4.479 3.703 1.648 0.2912 -0.2964 -0.0724 + 7614TIP3 H141711 4.495 3.636 1.714 0.0652 -2.2727 -1.9158 + 7614TIP3 H241712 4.447 3.778 1.697 0.2149 -1.6409 2.0481 + 7615TIP3 OH241713 6.394 2.081 8.926 -0.2401 -0.6237 -0.3090 + 7615TIP3 H141714 6.389 2.164 8.878 2.5799 1.4075 2.4449 + 7615TIP3 H241715 6.472 2.038 8.892 0.4410 -0.2828 0.7653 + 7616TIP3 OH241716 0.549 3.641 0.040 0.1513 0.0329 0.5866 + 7616TIP3 H141717 0.644 3.641 0.032 0.0290 0.3909 -1.4191 + 7616TIP3 H241718 0.529 3.725 0.082 0.7387 -0.3432 1.6526 + 7617TIP3 OH241719 0.960 2.931 8.498 0.3446 0.6012 -0.0371 + 7617TIP3 H141720 0.867 2.907 8.500 0.5974 -0.4345 1.7747 + 7617TIP3 H241721 1.006 2.847 8.492 1.1860 1.0552 -0.0565 + 7618TIP3 OH241722 3.621 4.024 0.334 0.4454 0.3168 0.3455 + 7618TIP3 H141723 3.625 4.053 0.425 0.3104 -0.8002 0.7187 + 7618TIP3 H241724 3.706 3.985 0.317 0.5466 0.7138 -0.0844 + 7619TIP3 OH241725 2.718 4.026 7.596 0.0278 -0.0798 -0.0253 + 7619TIP3 H141726 2.700 3.932 7.608 0.5384 0.0862 2.8302 + 7619TIP3 H241727 2.810 4.030 7.572 0.3742 -0.3011 1.1845 + 7620TIP3 OH241728 0.022 3.691 3.021 0.2540 0.2908 0.6964 + 7620TIP3 H141729 0.064 3.746 2.954 -0.1526 -1.0622 -0.7500 + 7620TIP3 H241730 0.032 3.602 2.987 -1.9699 -0.2429 1.3073 + 7621TIP3 OH241731 5.824 3.595 8.075 0.1797 0.3308 -0.1215 + 7621TIP3 H141732 5.765 3.533 8.033 0.8885 -0.0674 -0.5401 + 7621TIP3 H241733 5.843 3.660 8.008 0.5780 0.2082 -0.1273 + 7622TIP3 OH241734 4.773 3.199 8.632 -0.0906 -0.0254 -0.5885 + 7622TIP3 H141735 4.726 3.211 8.714 -1.2338 -0.9659 -1.0962 + 7622TIP3 H241736 4.817 3.284 8.618 0.3407 0.0722 1.0928 + 7623TIP3 OH241737 2.898 2.317 0.068 -0.2286 0.4572 0.1722 + 7623TIP3 H141738 2.809 2.346 0.086 0.1107 1.8455 -0.2586 + 7623TIP3 H241739 2.918 2.255 0.138 -1.3942 0.4285 0.4930 + 7624TIP3 OH241740 5.686 0.462 2.248 0.3745 0.2505 -0.3977 + 7624TIP3 H141741 5.706 0.550 2.281 0.0140 0.4959 -0.8216 + 7624TIP3 H241742 5.633 0.422 2.317 0.1751 0.5210 -0.3930 + 7625TIP3 OH241743 4.971 1.773 7.430 0.3732 -0.9595 -0.2165 + 7625TIP3 H141744 4.888 1.816 7.408 0.4505 0.0170 1.2537 + 7625TIP3 H241745 5.025 1.784 7.352 -0.3222 -0.1457 -0.5997 + 7626TIP3 OH241746 5.890 0.015 1.513 -0.5925 -0.4901 -0.8831 + 7626TIP3 H141747 5.967 -0.017 1.560 -1.1320 0.1296 0.4543 + 7626TIP3 H241748 5.918 0.099 1.475 0.0402 -1.2878 -2.2746 + 7627TIP3 OH241749 1.658 4.841 0.407 0.0761 -0.2386 -0.3643 + 7627TIP3 H141750 1.669 4.896 0.484 -1.8156 -0.4348 0.1019 + 7627TIP3 H241751 1.666 4.900 0.333 0.0611 0.2943 0.0585 + 7628TIP3 OH241752 5.376 3.682 1.727 -0.1977 0.2976 -0.1414 + 7628TIP3 H141753 5.287 3.683 1.692 -0.5063 -0.4343 0.5975 + 7628TIP3 H241754 5.369 3.721 1.814 0.1641 0.0429 0.0057 + 7629TIP3 OH241755 0.336 2.783 2.586 0.0074 0.8276 0.0248 + 7629TIP3 H141756 0.378 2.736 2.514 -0.5111 -0.0284 0.2627 + 7629TIP3 H241757 0.369 2.740 2.665 -0.9861 0.4141 0.2228 + 7630TIP3 OH241758 4.336 1.242 0.403 -0.1938 0.8060 -0.2697 + 7630TIP3 H141759 4.258 1.235 0.347 0.3541 -0.3648 -0.9223 + 7630TIP3 H241760 4.320 1.178 0.473 0.8618 -0.6554 -1.2965 + 7631TIP3 OH241761 0.085 5.420 6.682 -0.0328 0.2233 0.1921 + 7631TIP3 H141762 0.046 5.386 6.601 -1.2223 1.5249 0.1803 + 7631TIP3 H241763 0.136 5.347 6.716 -0.8473 -0.8958 -0.8817 + 7632TIP3 OH241764 4.934 6.201 2.323 -0.0990 0.0630 0.2847 + 7632TIP3 H141765 4.959 6.267 2.387 0.7888 0.0194 -0.0017 + 7632TIP3 H241766 4.843 6.180 2.344 -0.3782 1.3254 0.4107 + 7633TIP3 OH241767 4.220 2.406 1.537 0.7200 0.1122 -0.1323 + 7633TIP3 H141768 4.159 2.480 1.531 -0.4749 -0.9183 -1.4106 + 7633TIP3 H241769 4.172 2.340 1.587 1.4158 -0.1477 0.2041 + 7634TIP3 OH241770 2.946 5.450 9.465 -0.6187 0.7753 -0.1358 + 7634TIP3 H141771 2.998 5.374 9.490 -1.2028 0.5193 0.3493 + 7634TIP3 H241772 2.930 5.439 9.371 -1.7456 -0.3815 0.1576 + 7635TIP3 OH241773 2.148 0.974 1.402 -0.0508 -0.0628 -0.0277 + 7635TIP3 H141774 2.080 0.979 1.469 0.4649 1.5334 0.4271 + 7635TIP3 H241775 2.103 0.940 1.324 -1.4545 1.2649 0.1677 + 7636TIP3 OH241776 1.612 0.819 2.335 -0.1011 -0.0756 -0.1652 + 7636TIP3 H141777 1.566 0.736 2.325 2.4011 -1.6546 0.6217 + 7636TIP3 H241778 1.623 0.830 2.429 -0.6293 1.3013 -0.2488 + 7637TIP3 OH241779 4.197 4.400 7.616 0.3686 0.3514 0.1526 + 7637TIP3 H141780 4.200 4.473 7.554 0.4382 0.2136 -0.0057 + 7637TIP3 H241781 4.277 4.350 7.599 0.6592 0.6185 0.7283 + 7638TIP3 OH241782 3.359 0.530 2.307 -0.1832 -0.8090 0.2637 + 7638TIP3 H141783 3.327 0.447 2.342 -1.5500 -0.1296 0.7015 + 7638TIP3 H241784 3.356 0.520 2.212 0.4773 -1.5418 0.3106 + 7639TIP3 OH241785 5.943 3.991 2.974 0.1008 0.4014 0.1393 + 7639TIP3 H141786 5.964 3.938 3.051 0.4456 0.9487 0.4300 + 7639TIP3 H241787 5.873 3.944 2.931 2.0157 -1.6085 -0.9678 + 7640TIP3 OH241788 6.361 6.075 8.887 -0.6320 0.2122 0.0559 + 7640TIP3 H141789 6.310 6.086 8.807 1.2248 0.0799 -1.2214 + 7640TIP3 H241790 6.339 5.987 8.918 -1.4952 0.3292 -0.2158 + 7641TIP3 OH241791 2.881 5.391 7.364 -0.3376 -0.1970 -0.3101 + 7641TIP3 H141792 2.824 5.416 7.291 -0.6089 0.6331 0.1788 + 7641TIP3 H241793 2.957 5.448 7.356 -1.0153 0.9259 0.8797 + 7642TIP3 OH241794 2.475 1.514 7.577 0.5932 -0.8259 0.0932 + 7642TIP3 H141795 2.383 1.488 7.571 -0.0694 1.0869 1.0870 + 7642TIP3 H241796 2.524 1.435 7.556 -1.2698 -2.3569 1.2510 + 7643TIP3 OH241797 2.372 4.325 9.608 0.0028 0.0805 -0.7716 + 7643TIP3 H141798 2.425 4.391 9.654 -1.5613 0.3720 0.7365 + 7643TIP3 H241799 2.429 4.249 9.602 0.0456 -0.3441 2.6943 + 7644TIP3 OH241800 0.535 3.766 1.731 0.0796 0.7509 0.1370 + 7644TIP3 H141801 0.545 3.678 1.695 -1.3631 1.0219 -1.0046 + 7644TIP3 H241802 0.597 3.769 1.804 -1.3746 -1.9911 1.6391 + 7645TIP3 OH241803 0.488 0.115 2.330 -0.0037 0.3476 -0.3216 + 7645TIP3 H141804 0.581 0.117 2.308 -0.4675 0.6260 -2.4379 + 7645TIP3 H241805 0.483 0.155 2.417 1.7047 1.7373 -0.8147 + 7646TIP3 OH241806 4.232 6.540 7.577 -0.2854 -0.2379 -0.3514 + 7646TIP3 H141807 4.292 6.575 7.643 -0.1811 -1.1124 0.0202 + 7646TIP3 H241808 4.286 6.533 7.498 -0.3535 0.5989 -0.4839 + 7647TIP3 OH241809 3.688 0.209 0.896 -0.8176 0.2960 -0.2723 + 7647TIP3 H141810 3.695 0.289 0.844 -1.6624 0.7967 0.3461 + 7647TIP3 H241811 3.604 0.171 0.871 -0.8911 0.1502 0.1763 + 7648TIP3 OH241812 3.152 1.596 0.211 -0.3571 -0.4828 -0.2341 + 7648TIP3 H141813 3.131 1.644 0.130 0.9604 0.5606 0.0132 + 7648TIP3 H241814 3.113 1.510 0.197 -0.5685 -0.1806 -1.7904 + 7649TIP3 OH241815 3.478 1.111 0.399 0.0037 -0.0555 0.1509 + 7649TIP3 H141816 3.432 1.189 0.369 0.8731 -0.2612 -1.8419 + 7649TIP3 H241817 3.423 1.077 0.470 -2.2509 0.4337 -1.2443 + 7650TIP3 OH241818 5.730 2.609 1.424 0.1943 0.4789 -0.5235 + 7650TIP3 H141819 5.815 2.578 1.455 -0.0806 0.3867 0.1387 + 7650TIP3 H241820 5.695 2.661 1.496 -0.2855 0.5659 -0.8152 + 7651TIP3 OH241821 1.768 4.508 1.710 -0.7017 0.2544 -0.5143 + 7651TIP3 H141822 1.676 4.508 1.737 -0.3984 -0.8164 0.5769 + 7651TIP3 H241823 1.807 4.434 1.757 0.8064 0.9344 -0.6460 + 7652TIP3 OH241824 6.188 4.387 7.799 0.4555 0.0291 0.0525 + 7652TIP3 H141825 6.116 4.334 7.834 -0.5447 0.6607 -0.9840 + 7652TIP3 H241826 6.262 4.326 7.795 -0.7002 -1.3900 -1.2808 + 7653TIP3 OH241827 4.626 0.465 8.510 0.2735 0.5178 -0.2623 + 7653TIP3 H141828 4.678 0.444 8.587 -2.6343 -1.8390 1.3011 + 7653TIP3 H241829 4.555 0.521 8.543 -1.4798 -1.1642 -0.9441 + 7654TIP3 OH241830 4.349 6.115 8.306 0.0985 -0.3373 0.2901 + 7654TIP3 H141831 4.367 6.186 8.244 0.8139 -0.3886 0.4224 + 7654TIP3 H241832 4.405 6.043 8.276 0.2827 -0.4380 0.8514 + 7655TIP3 OH241833 2.271 3.597 2.160 0.0267 -0.3398 0.1163 + 7655TIP3 H141834 2.230 3.635 2.238 1.0518 0.1782 0.4262 + 7655TIP3 H241835 2.299 3.674 2.109 -2.8559 -0.5538 -2.0599 + 7656TIP3 OH241836 1.697 3.053 9.530 0.0120 -0.3763 0.0127 + 7656TIP3 H141837 1.678 3.136 9.574 0.0075 -0.2602 -0.2053 + 7656TIP3 H241838 1.789 3.035 9.551 0.3939 0.3236 -0.9545 + 7657TIP3 OH241839 6.271 2.231 1.280 0.3073 -0.3095 0.0071 + 7657TIP3 H141840 6.207 2.193 1.340 0.5892 -0.5962 0.1229 + 7657TIP3 H241841 6.252 2.189 1.196 -0.2333 0.2540 -0.1680 + 7658TIP3 OH241842 5.611 4.546 1.086 -0.1997 -0.5430 -0.0774 + 7658TIP3 H141843 5.603 4.599 1.166 -3.1699 -0.3570 -0.3863 + 7658TIP3 H241844 5.589 4.607 1.015 0.9894 -1.0627 -0.9108 + 7659TIP3 OH241845 6.402 4.755 2.853 -0.1923 0.2609 -0.1946 + 7659TIP3 H141846 6.438 4.840 2.878 2.6590 -0.5910 -1.0150 + 7659TIP3 H241847 6.431 4.695 2.921 -0.5478 -0.3930 -0.6074 + 7660TIP3 OH241848 1.892 0.608 2.313 -0.1947 0.0892 0.0160 + 7660TIP3 H141849 1.819 0.565 2.268 0.6617 0.1271 -1.4795 + 7660TIP3 H241850 1.924 0.673 2.250 0.7419 0.4951 0.8805 + 7661TIP3 OH241851 3.918 2.734 8.949 0.1904 0.4742 0.3555 + 7661TIP3 H141852 3.970 2.808 8.918 -0.0473 0.1796 -0.7846 + 7661TIP3 H241853 3.827 2.762 8.937 0.0932 -0.3229 -0.9439 + 7662TIP3 OH241854 5.601 6.074 0.567 0.6685 0.0203 0.1552 + 7662TIP3 H141855 5.562 6.079 0.479 -0.5040 2.1313 0.7214 + 7662TIP3 H241856 5.529 6.095 0.626 1.8818 0.5676 1.4960 + 7663TIP3 OH241857 3.145 1.152 8.206 -0.3999 0.0172 -0.1683 + 7663TIP3 H141858 3.138 1.069 8.159 0.7653 0.7377 -1.6821 + 7663TIP3 H241859 3.210 1.135 8.275 0.8809 0.0219 -1.3429 + 7664TIP3 OH241860 6.327 0.489 2.899 0.3465 -0.4454 -0.2859 + 7664TIP3 H141861 6.237 0.457 2.890 1.0193 -2.7088 0.1523 + 7664TIP3 H241862 6.334 0.517 2.990 0.6241 -2.3469 0.3239 + 7665TIP3 OH241863 2.794 4.768 2.870 -0.1258 0.2918 -0.0729 + 7665TIP3 H141864 2.764 4.850 2.910 0.3982 -0.1912 1.3687 + 7665TIP3 H241865 2.875 4.792 2.825 0.3001 0.4689 0.7751 + 7666TIP3 OH241866 4.466 0.625 0.332 -0.2380 -0.4222 -0.3461 + 7666TIP3 H141867 4.447 0.717 0.314 1.0354 0.5310 2.5917 + 7666TIP3 H241868 4.389 0.578 0.298 -1.9798 1.9436 0.0406 + 7667TIP3 OH241869 6.265 2.439 2.130 -0.0947 0.3578 0.1031 + 7667TIP3 H141870 6.206 2.414 2.200 0.6545 1.7589 1.3070 + 7667TIP3 H241871 6.279 2.359 2.079 0.4862 -1.1109 2.4278 + 7668TIP3 OH241872 1.536 3.229 9.343 0.1665 0.2965 0.0809 + 7668TIP3 H141873 1.614 3.284 9.340 0.7765 -0.5259 0.5157 + 7668TIP3 H241874 1.562 3.148 9.299 0.2350 -0.7933 2.0343 + 7669TIP3 OH241875 5.191 4.253 9.275 0.0428 0.4670 0.0684 + 7669TIP3 H141876 5.255 4.299 9.330 1.1002 1.5909 -1.9806 + 7669TIP3 H241877 5.156 4.321 9.218 -1.5604 -0.5309 -0.1987 + 7670TIP3 OH241878 2.196 4.598 8.015 0.1551 0.4800 -0.5293 + 7670TIP3 H141879 2.179 4.648 8.094 0.8164 1.4501 -0.9881 + 7670TIP3 H241880 2.292 4.595 8.008 0.1351 -0.8634 -0.5076 + 7671TIP3 OH241881 1.167 1.347 0.873 -0.1600 0.2698 0.3965 + 7671TIP3 H141882 1.215 1.347 0.955 0.5029 3.2081 0.1370 + 7671TIP3 H241883 1.192 1.265 0.830 0.7947 -0.5360 2.3499 + 7672TIP3 OH241884 2.872 5.725 7.437 0.1142 -0.1838 -0.4095 + 7672TIP3 H141885 2.799 5.680 7.479 0.2840 0.4421 0.5834 + 7672TIP3 H241886 2.831 5.781 7.371 -0.4852 1.2915 1.1323 + 7673TIP3 OH241887 3.793 1.917 8.226 -0.5253 0.7060 0.0632 + 7673TIP3 H141888 3.820 1.997 8.271 0.4141 0.7773 -0.5995 + 7673TIP3 H241889 3.871 1.889 8.178 -1.1870 0.0372 -0.6501 + 7674TIP3 OH241890 6.666 0.871 8.662 -0.2562 -0.1511 0.3274 + 7674TIP3 H141891 6.588 0.843 8.709 -0.9319 -1.4520 -1.4362 + 7674TIP3 H241892 6.633 0.907 8.579 0.9595 -0.0822 -0.1571 + 7675TIP3 OH241893 2.332 5.122 0.019 0.2425 -0.0834 -0.0990 + 7675TIP3 H141894 2.307 5.044 -0.030 0.3361 -0.6924 0.7914 + 7675TIP3 H241895 2.419 5.102 0.053 0.3510 0.4899 -0.0165 + 7676TIP3 OH241896 2.444 4.641 2.424 0.2806 -0.0634 0.2370 + 7676TIP3 H141897 2.501 4.655 2.349 0.5841 -0.9254 0.3009 + 7676TIP3 H241898 2.500 4.600 2.490 -0.5449 -1.5446 0.0669 + 7677TIP3 OH241899 3.041 4.039 0.194 -0.5898 0.0405 -0.4973 + 7677TIP3 H141900 3.094 4.043 0.115 1.1266 1.1158 0.6290 + 7677TIP3 H241901 3.076 4.109 0.250 -0.2396 -1.9840 2.0518 + 7678TIP3 OH241902 2.929 6.325 2.355 -0.1060 -0.1228 0.2026 + 7678TIP3 H141903 3.023 6.308 2.357 -0.3115 -1.3022 0.4327 + 7678TIP3 H241904 2.889 6.246 2.391 -1.1990 0.3080 -0.0131 + 7679TIP3 OH241905 3.413 4.969 0.333 0.9240 -0.2266 0.0347 + 7679TIP3 H141906 3.324 4.937 0.345 1.4564 -1.4510 0.9689 + 7679TIP3 H241907 3.409 5.062 0.354 -0.2131 -0.1641 -0.3940 + 7680TIP3 OH241908 4.171 3.927 7.199 -0.0961 0.0159 0.1870 + 7680TIP3 H141909 4.216 4.000 7.157 -1.0501 1.0599 0.9180 + 7680TIP3 H241910 4.164 3.953 7.291 -1.0131 -0.7019 0.3302 + 7681TIP3 OH241911 2.591 0.450 9.219 -0.4755 0.0189 -0.0305 + 7681TIP3 H141912 2.569 0.357 9.213 -1.0110 0.1075 0.4519 + 7681TIP3 H241913 2.686 0.453 9.218 -0.4308 -0.6280 1.1264 + 7682TIP3 OH241914 5.210 1.278 7.599 -0.4855 0.3420 0.2024 + 7682TIP3 H141915 5.201 1.223 7.522 -1.1738 1.3859 -0.4778 + 7682TIP3 H241916 5.302 1.304 7.600 -0.3459 -0.1460 0.0727 + 7683TIP3 OH241917 4.741 4.247 1.736 -0.9453 -0.1439 -0.2150 + 7683TIP3 H141918 4.821 4.300 1.730 -1.6713 0.9956 -0.2050 + 7683TIP3 H241919 4.697 4.278 1.815 -0.5752 -1.9754 0.7566 + 7684TIP3 OH241920 2.660 5.669 0.832 -0.1336 0.8438 0.6656 + 7684TIP3 H141921 2.567 5.681 0.852 -1.1740 -1.5575 -2.0027 + 7684TIP3 H241922 2.689 5.754 0.799 -1.3334 1.6510 1.6115 + 7685TIP3 OH241923 1.963 6.444 9.575 -0.0418 0.0234 -0.6793 + 7685TIP3 H141924 2.039 6.422 9.628 0.3010 0.8824 -0.8000 + 7685TIP3 H241925 1.996 6.509 9.512 -0.3481 -1.2024 -2.1593 + 7686TIP3 OH241926 1.412 0.407 8.112 -0.3356 -0.1037 -0.4177 + 7686TIP3 H141927 1.375 0.383 8.027 0.8364 -4.2028 0.0113 + 7686TIP3 H241928 1.504 0.383 8.106 0.2965 1.6308 1.3600 + 7687TIP3 OH241929 2.602 5.457 6.956 0.4356 0.7028 -0.1978 + 7687TIP3 H141930 2.517 5.441 6.915 -0.1833 2.8758 0.1446 + 7687TIP3 H241931 2.625 5.545 6.929 2.5195 0.2291 -0.1087 + 7688TIP3 OH241932 0.829 5.383 2.181 0.0264 -0.0205 -0.2755 + 7688TIP3 H141933 0.794 5.333 2.108 1.2214 -1.7005 0.2436 + 7688TIP3 H241934 0.885 5.450 2.141 -1.7069 1.0609 -0.9828 + 7689TIP3 OH241935 4.456 6.284 0.045 -0.3059 0.6127 -0.0558 + 7689TIP3 H141936 4.387 6.219 0.036 -0.3979 0.6757 0.1742 + 7689TIP3 H241937 4.523 6.258 -0.018 -0.1397 0.0377 0.3534 + 7690TIP3 OH241938 2.583 1.562 9.277 0.0956 0.0125 -0.4648 + 7690TIP3 H141939 2.626 1.483 9.245 -0.1637 -0.5985 0.6469 + 7690TIP3 H241940 2.643 1.598 9.342 1.0213 1.7191 -2.1398 + 7691TIP3 OH241941 6.501 6.279 0.097 -0.3237 -0.6062 0.1928 + 7691TIP3 H141942 6.543 6.351 0.050 -1.1111 0.6551 1.3420 + 7691TIP3 H241943 6.507 6.304 0.189 -2.4266 -0.9912 0.4866 + 7692TIP3 OH241944 3.620 5.882 0.934 0.1081 -0.8765 -0.4663 + 7692TIP3 H141945 3.622 5.967 0.889 -1.1665 -0.1466 0.7766 + 7692TIP3 H241946 3.527 5.862 0.944 0.3895 -2.2840 -0.4447 + 7693TIP3 OH241947 2.322 1.513 0.427 -0.4045 -0.8931 -0.6498 + 7693TIP3 H141948 2.353 1.603 0.424 -0.4070 -0.8736 -0.2257 + 7693TIP3 H241949 2.233 1.519 0.461 -0.3980 -1.0554 -0.5990 + 7694TIP3 OH241950 1.724 0.552 7.545 0.1628 -0.2320 -0.0879 + 7694TIP3 H141951 1.764 0.617 7.602 -0.2760 0.5430 -0.6369 + 7694TIP3 H241952 1.759 0.572 7.458 -1.6246 0.7031 -0.6567 + 7695TIP3 OH241953 2.561 1.381 8.617 0.1589 -0.3873 0.5014 + 7695TIP3 H141954 2.579 1.332 8.537 -1.6922 -2.0093 1.0080 + 7695TIP3 H241955 2.517 1.460 8.587 2.2397 0.5507 -0.2519 + 7696TIP3 OH241956 4.606 6.320 2.240 0.4376 0.1005 0.7136 + 7696TIP3 H141957 4.576 6.371 2.315 -1.1954 1.0792 -0.5268 + 7696TIP3 H241958 4.616 6.231 2.274 0.6051 0.6861 2.2751 + 7697TIP3 OH241959 3.726 4.694 9.286 0.2092 0.4873 -0.4766 + 7697TIP3 H141960 3.746 4.601 9.275 0.0627 0.2375 1.0193 + 7697TIP3 H241961 3.810 4.738 9.277 0.3853 0.1397 -0.5747 + 7698TIP3 OH241962 3.430 6.509 1.246 -0.0778 0.5123 -0.3116 + 7698TIP3 H141963 3.384 6.570 1.304 -0.5464 0.3978 -0.5570 + 7698TIP3 H241964 3.466 6.443 1.305 -0.0609 0.7110 -0.0959 + 7699TIP3 OH241965 5.299 3.903 9.407 -0.1943 -0.3098 0.2995 + 7699TIP3 H141966 5.363 3.972 9.420 -2.0154 1.8658 -1.5283 + 7699TIP3 H241967 5.221 3.932 9.456 -1.5555 -0.1268 -1.8578 + 7700TIP3 OH241968 0.459 2.361 2.539 0.1536 -0.3054 0.6317 + 7700TIP3 H141969 0.400 2.330 2.608 -1.2117 0.9630 0.0982 + 7700TIP3 H241970 0.518 2.421 2.584 -1.9298 2.0359 0.5438 + 7701TIP3 OH241971 4.120 2.736 1.072 0.3662 0.4057 0.0463 + 7701TIP3 H141972 4.139 2.661 1.128 0.3128 0.9063 0.7527 + 7701TIP3 H241973 4.031 2.722 1.041 0.3629 0.1722 0.1658 + 7702TIP3 OH241974 3.826 4.536 9.583 -0.0028 -0.3369 -0.3265 + 7702TIP3 H141975 3.860 4.623 9.602 -1.5337 0.6299 -1.7517 + 7702TIP3 H241976 3.890 4.498 9.523 0.0886 0.2643 -0.6160 + 7703TIP3 OH241977 2.011 0.866 1.167 0.2068 -0.1600 -0.4553 + 7703TIP3 H141978 2.015 0.803 1.095 -1.1603 0.1377 -0.8151 + 7703TIP3 H241979 1.928 0.911 1.154 -0.1706 -0.2506 1.4407 + 7704TIP3 OH241980 0.168 0.618 7.357 0.3095 1.0035 -0.9236 + 7704TIP3 H141981 0.113 0.581 7.288 0.8808 -1.7067 -0.0522 + 7704TIP3 H241982 0.137 0.708 7.368 -0.5131 1.1746 -3.9172 + 7705TIP3 OH241983 4.684 6.536 6.785 -0.6050 0.1849 -0.5636 + 7705TIP3 H141984 4.657 6.622 6.755 -1.2522 -0.1079 -0.8422 + 7705TIP3 H241985 4.763 6.516 6.735 -0.4344 0.6274 -0.4706 + 7706TIP3 OH241986 5.577 3.451 8.374 -0.1894 -0.3829 -0.5459 + 7706TIP3 H141987 5.492 3.491 8.393 -0.0255 -0.6697 0.9891 + 7706TIP3 H241988 5.631 3.523 8.342 -0.4896 0.2120 0.2353 + 7707TIP3 OH241989 5.654 5.051 1.719 -0.3915 -0.3724 0.9741 + 7707TIP3 H141990 5.736 5.055 1.669 -0.3087 -2.9495 0.7361 + 7707TIP3 H241991 5.648 4.959 1.746 -2.1066 0.2483 2.9063 + 7708TIP3 OH241992 5.935 2.687 8.755 -0.1901 -0.4470 0.1811 + 7708TIP3 H141993 6.005 2.750 8.741 -1.0340 -0.0320 -3.1141 + 7708TIP3 H241994 5.979 2.605 8.777 1.0720 0.5915 1.7014 + 7709TIP3 OH241995 1.091 3.375 6.860 0.1357 -0.1108 -0.5631 + 7709TIP3 H141996 1.017 3.356 6.802 -0.2846 -1.6461 0.4450 + 7709TIP3 H241997 1.053 3.428 6.930 0.2680 0.1810 -0.7091 + 7710TIP3 OH241998 3.356 5.136 8.387 0.1567 0.6701 0.1374 + 7710TIP3 H141999 3.446 5.117 8.358 0.0284 -1.0714 0.7541 + 7710TIP3 H242000 3.362 5.223 8.426 1.7316 0.3238 0.7498 + 7711TIP3 OH242001 2.679 2.448 1.629 0.5781 0.3235 0.7701 + 7711TIP3 H142002 2.639 2.363 1.646 0.8696 -0.1301 -0.7350 + 7711TIP3 H242003 2.752 2.453 1.692 2.5474 -1.9486 -1.1492 + 7712TIP3 OH242004 0.401 2.598 9.723 -0.1731 0.2543 -0.3118 + 7712TIP3 H142005 0.398 2.693 9.712 1.0215 0.4614 0.8993 + 7712TIP3 H242006 0.487 2.581 9.763 -0.1782 -1.3789 -0.8999 + 7713TIP3 OH242007 3.740 0.330 7.571 -0.1889 -0.5148 0.7513 + 7713TIP3 H142008 3.806 0.261 7.574 0.6059 0.2027 0.0974 + 7713TIP3 H242009 3.736 0.355 7.479 -1.5567 -0.7006 0.7365 + 7714TIP3 OH242010 4.738 2.882 7.147 -0.2488 -0.5366 -0.4686 + 7714TIP3 H142011 4.690 2.964 7.149 2.0084 0.9019 1.6939 + 7714TIP3 H242012 4.699 2.832 7.076 -2.6125 1.8353 -0.9798 + 7715TIP3 OH242013 3.909 4.989 2.090 0.1958 0.2881 0.0194 + 7715TIP3 H142014 3.981 5.037 2.131 -1.1110 1.8835 0.5568 + 7715TIP3 H242015 3.830 5.031 2.124 -0.9850 -0.0067 -2.1765 + 7716TIP3 OH242016 2.348 4.255 8.502 0.3222 0.5717 0.0322 + 7716TIP3 H142017 2.323 4.230 8.413 -0.3759 1.8520 -0.1624 + 7716TIP3 H242018 2.407 4.186 8.531 0.3664 0.0055 -1.3345 + 7717TIP3 OH242019 3.013 2.229 7.763 -0.2643 -0.4249 -0.2518 + 7717TIP3 H142020 3.000 2.318 7.796 -1.3323 -0.6358 -0.0666 + 7717TIP3 H242021 3.097 2.202 7.800 1.2498 1.3294 -2.1779 + 7718TIP3 OH242022 5.110 0.372 6.839 -0.4075 -0.1951 0.1306 + 7718TIP3 H142023 5.158 0.451 6.865 -1.2257 -0.0630 1.3275 + 7718TIP3 H242024 5.020 0.388 6.868 -1.7449 0.4005 -3.7722 + 7719TIP3 OH242025 4.664 2.441 9.452 -0.0031 -0.3713 0.2207 + 7719TIP3 H142026 4.605 2.395 9.512 0.3099 -1.7217 -0.4778 + 7719TIP3 H242027 4.648 2.401 9.367 1.4539 -0.3116 -0.1041 + 7720TIP3 OH242028 3.833 6.497 7.905 0.4395 0.2579 0.0149 + 7720TIP3 H142029 3.827 6.523 7.997 1.9565 1.5731 -0.2144 + 7720TIP3 H242030 3.927 6.492 7.887 0.1885 -1.3718 -1.1195 + 7721TIP3 OH242031 3.078 5.824 7.883 -0.4973 -0.4607 0.1554 + 7721TIP3 H142032 3.079 5.914 7.849 -2.4442 -0.3293 0.3263 + 7721TIP3 H242033 3.084 5.769 7.804 -0.6685 -0.1769 -0.0590 + 7722TIP3 OH242034 5.847 0.596 9.174 -0.1636 0.0641 0.6616 + 7722TIP3 H142035 5.937 0.629 9.183 0.7481 -1.6234 -1.4607 + 7722TIP3 H242036 5.847 0.515 9.225 -0.7619 0.4881 1.3510 + 7723TIP3 OH242037 0.811 2.472 8.634 -0.1127 -0.0197 0.3102 + 7723TIP3 H142038 0.856 2.461 8.550 0.0775 0.4746 0.3423 + 7723TIP3 H242039 0.860 2.541 8.679 -1.8812 1.8133 -0.3642 + 7724TIP3 OH242040 0.214 5.977 7.616 0.1667 0.0833 -0.2227 + 7724TIP3 H142041 0.293 6.030 7.616 -0.8868 1.7626 0.9662 + 7724TIP3 H242042 0.221 5.923 7.695 -0.2258 0.8125 0.3158 + 7725TIP3 OH242043 3.714 1.432 0.269 0.5059 0.1579 -0.1538 + 7725TIP3 H142044 3.715 1.513 0.320 1.5071 0.2387 -0.2807 + 7725TIP3 H242045 3.757 1.368 0.325 2.0714 0.3692 -1.0537 + 7726TIP3 OH242046 5.084 3.709 2.689 0.0133 -0.6139 0.3695 + 7726TIP3 H142047 5.047 3.795 2.673 0.5491 -0.5704 -0.7240 + 7726TIP3 H242048 5.074 3.695 2.783 0.2163 0.7774 0.6146 + 7727TIP3 OH242049 3.761 0.327 7.283 0.4841 0.1335 0.0848 + 7727TIP3 H142050 3.709 0.275 7.222 -0.2137 0.5601 0.3022 + 7727TIP3 H242051 3.780 0.408 7.235 -3.6637 2.3884 1.7300 + 7728TIP3 OH242052 6.064 3.913 8.260 0.3481 -0.8016 0.5853 + 7728TIP3 H142053 6.099 3.918 8.172 1.1904 -1.5625 0.8701 + 7728TIP3 H242054 6.020 3.997 8.273 -0.4830 -0.9890 -0.8399 + 7729TIP3 OH242055 1.689 3.248 9.735 0.5101 -0.5918 0.3493 + 7729TIP3 H142056 1.757 3.219 9.796 0.7520 2.7975 1.9874 + 7729TIP3 H242057 1.731 3.319 9.685 -1.4915 1.0554 0.8625 + 7730TIP3 OH242058 1.663 3.571 1.079 0.4511 0.8403 -0.3395 + 7730TIP3 H142059 1.592 3.613 1.030 0.2957 -0.1802 -1.0218 + 7730TIP3 H242060 1.635 3.575 1.170 0.4148 2.1373 -0.3852 + 7731TIP3 OH242061 6.667 2.183 8.092 -1.0845 -0.3138 -0.3449 + 7731TIP3 H142062 6.576 2.156 8.079 -0.9762 -0.2230 -1.3700 + 7731TIP3 H242063 6.670 2.274 8.062 -0.3882 -0.7157 -1.5592 + 7732TIP3 OH242064 2.043 6.683 1.895 -0.2736 0.2753 0.2951 + 7732TIP3 H142065 2.131 6.654 1.871 -0.9341 -0.1288 -1.8774 + 7732TIP3 H242066 2.057 6.749 1.963 1.7255 0.4523 -0.2303 + 7733TIP3 OH242067 4.657 1.977 1.348 0.2525 -0.6350 -0.5907 + 7733TIP3 H142068 4.608 2.056 1.325 0.5839 -0.4850 -0.7749 + 7733TIP3 H242069 4.712 1.959 1.272 1.6596 0.0999 0.2154 + 7734TIP3 OH242070 2.626 3.727 2.101 0.1754 -0.7171 -0.4471 + 7734TIP3 H142071 2.646 3.635 2.085 1.5172 -0.7152 0.9076 + 7734TIP3 H242072 2.643 3.739 2.195 0.7017 1.0566 -0.7238 + 7735TIP3 OH242073 5.164 4.865 8.160 -0.4084 0.0599 -0.6369 + 7735TIP3 H142074 5.123 4.835 8.241 -0.1047 -0.2260 -0.5870 + 7735TIP3 H242075 5.158 4.960 8.165 0.2944 0.0743 0.0828 + 7736TIP3 OH242076 0.608 4.338 1.921 -0.3322 0.7115 0.1798 + 7736TIP3 H142077 0.626 4.373 2.008 0.0485 1.8519 -0.3326 + 7736TIP3 H242078 0.527 4.288 1.931 0.5675 -0.5616 1.5296 + 7737TIP3 OH242079 0.957 5.260 9.323 -0.4154 -0.4592 -0.2559 + 7737TIP3 H142080 0.891 5.238 9.258 -0.3756 1.6504 -1.0920 + 7737TIP3 H242081 0.934 5.348 9.352 1.6765 0.1213 -0.1556 + 7738TIP3 OH242082 4.295 2.578 9.132 0.0440 -0.2028 0.2382 + 7738TIP3 H142083 4.376 2.583 9.184 0.3721 2.3346 -0.3912 + 7738TIP3 H242084 4.322 2.607 9.045 -1.0116 -2.0596 -0.7718 + 7739TIP3 OH242085 0.509 0.611 8.070 0.2085 -0.7798 0.8537 + 7739TIP3 H142086 0.555 0.633 8.151 0.7572 0.6709 0.1892 + 7739TIP3 H242087 0.571 0.557 8.021 1.0419 0.6822 0.2179 + 7740TIP3 OH242088 1.033 6.316 0.939 0.5243 0.3164 0.4168 + 7740TIP3 H142089 1.039 6.289 0.847 1.3720 -1.5852 0.9722 + 7740TIP3 H242090 0.950 6.280 0.969 0.4061 0.6425 0.4798 + 7741TIP3 OH242091 6.428 4.378 7.076 -0.3980 0.5278 0.0963 + 7741TIP3 H142092 6.426 4.296 7.026 1.0865 -0.2905 1.2943 + 7741TIP3 H242093 6.502 4.426 7.039 -0.5251 0.8019 0.1949 + 7742TIP3 OH242094 1.108 0.708 9.762 -0.1545 0.6586 0.4875 + 7742TIP3 H142095 1.141 0.760 9.688 1.2068 0.8854 1.2126 + 7742TIP3 H242096 1.187 0.681 9.809 -0.9138 -0.8284 0.9774 + 7743TIP3 OH242097 2.926 2.078 1.394 0.2936 0.1933 -0.3112 + 7743TIP3 H142098 2.852 2.068 1.454 0.4852 -3.2394 -0.4527 + 7743TIP3 H242099 3.001 2.094 1.452 -0.0178 0.1040 0.1226 + 7744TIP3 OH242100 4.536 4.354 9.883 -0.0344 -0.5673 0.2654 + 7744TIP3 H142101 4.527 4.333 9.976 -0.9540 -0.2167 0.2625 + 7744TIP3 H242102 4.473 4.425 9.868 0.0788 -0.6463 -0.6373 + 7745TIP3 OH242103 1.193 4.399 1.144 0.0351 0.0972 0.6689 + 7745TIP3 H142104 1.114 4.394 1.198 -0.6931 0.4758 -0.3446 + 7745TIP3 H242105 1.226 4.309 1.143 -0.5130 -0.1113 0.8953 + 7746TIP3 OH242106 5.694 5.604 1.845 -0.2268 -0.2989 -0.2312 + 7746TIP3 H142107 5.707 5.606 1.750 -1.3416 0.9206 -0.3960 + 7746TIP3 H242108 5.720 5.516 1.872 1.5049 -0.2101 -1.4371 + 7747TIP3 OH242109 1.695 4.489 9.806 0.0016 0.2387 0.7130 + 7747TIP3 H142110 1.774 4.527 9.766 -1.0325 -1.7922 -3.9339 + 7747TIP3 H242111 1.624 4.517 9.748 -2.2196 -0.7281 2.8202 + 7748TIP3 OH242112 4.983 2.219 9.427 -0.1169 -0.1643 -0.4714 + 7748TIP3 H142113 4.956 2.190 9.515 0.1999 0.1622 -0.2631 + 7748TIP3 H242114 4.961 2.312 9.425 0.7827 0.0615 -0.3748 + 7749TIP3 OH242115 4.688 3.915 0.287 -0.1849 -0.6342 0.2899 + 7749TIP3 H142116 4.765 3.938 0.236 0.1525 -0.9147 0.6667 + 7749TIP3 H242117 4.628 3.875 0.223 -1.3556 2.3729 -0.6871 + 7750TIP3 OH242118 0.788 5.884 1.211 0.0247 0.0755 0.2345 + 7750TIP3 H142119 0.846 5.864 1.285 1.1229 1.8226 -0.1055 + 7750TIP3 H242120 0.702 5.896 1.251 0.4410 0.1799 1.1233 + 7751TIP3 OH242121 5.191 6.559 1.829 0.0388 0.0319 0.1070 + 7751TIP3 H142122 5.144 6.532 1.908 -0.2311 1.7850 0.5838 + 7751TIP3 H242123 5.135 6.531 1.757 0.5322 -2.0498 0.4744 + 7752TIP3 OH242124 0.716 4.593 9.808 0.0238 0.5336 0.8540 + 7752TIP3 H142125 0.752 4.601 9.720 -2.4593 1.0585 -0.2142 + 7752TIP3 H242126 0.694 4.500 9.816 1.6167 0.1790 1.5736 + 7753TIP3 OH242127 1.778 5.207 9.540 -0.3341 -0.4232 -0.2189 + 7753TIP3 H142128 1.793 5.301 9.539 -0.5866 -0.3804 -1.0034 + 7753TIP3 H242129 1.776 5.184 9.633 -0.7245 0.4208 -0.0033 + 7754TIP3 OH242130 3.393 0.172 8.331 -0.0196 -0.1306 0.1986 + 7754TIP3 H142131 3.367 0.149 8.242 1.7560 -0.1600 -0.3557 + 7754TIP3 H242132 3.338 0.246 8.354 0.2087 0.5540 -1.3465 + 7755TIP3 OH242133 3.113 0.314 0.121 -0.3449 0.4134 -0.0673 + 7755TIP3 H142134 3.018 0.302 0.125 -0.2079 -0.4344 1.0282 + 7755TIP3 H242135 3.141 0.312 0.212 0.6876 1.0653 -0.3549 + 7756TIP3 OH242136 3.830 3.557 0.804 -0.2859 0.1314 0.4688 + 7756TIP3 H142137 3.774 3.511 0.867 -0.2994 -1.2949 -0.5458 + 7756TIP3 H242138 3.774 3.626 0.768 -0.9786 -0.4276 0.4516 + 7757TIP3 OH242139 3.676 3.321 0.895 0.0965 -0.3530 -0.1942 + 7757TIP3 H142140 3.707 3.233 0.872 0.2598 -0.5056 0.5827 + 7757TIP3 H242141 3.641 3.311 0.984 -2.1251 -0.1655 -0.9968 + 7758TIP3 OH242142 3.765 3.850 2.861 0.4426 -0.6344 0.3051 + 7758TIP3 H142143 3.679 3.808 2.858 0.8087 -1.4468 0.6559 + 7758TIP3 H242144 3.761 3.918 2.794 -1.2945 1.0095 1.9454 + 7759TIP3 OH242145 3.693 3.801 0.704 0.3272 -0.4942 -0.1279 + 7759TIP3 H142146 3.734 3.882 0.732 1.9028 -2.0568 2.5743 + 7759TIP3 H242147 3.599 3.820 0.703 0.7383 1.8949 -1.8528 + 7760TIP3 OH242148 5.539 5.690 8.906 0.0855 0.5304 -0.2718 + 7760TIP3 H142149 5.558 5.709 8.998 1.0471 -0.8431 -0.1619 + 7760TIP3 H242150 5.625 5.678 8.866 -0.3765 -1.6385 -0.7328 + 7761TIP3 OH242151 2.271 1.789 9.531 1.0319 0.0355 0.3889 + 7761TIP3 H142152 2.272 1.739 9.449 -0.2688 -0.4410 0.6396 + 7761TIP3 H242153 2.356 1.833 9.533 2.0680 -1.8345 -0.0456 + 7762TIP3 OH242154 2.218 5.038 7.222 0.1241 -0.1028 0.0869 + 7762TIP3 H142155 2.202 5.130 7.246 2.5646 0.1232 1.0990 + 7762TIP3 H242156 2.305 5.039 7.182 0.7432 -2.1491 1.2800 + 7763TIP3 OH242157 1.092 2.505 2.310 -0.2272 -0.7616 -0.7826 + 7763TIP3 H142158 1.156 2.569 2.342 -0.9011 -0.7878 0.7179 + 7763TIP3 H242159 1.140 2.451 2.248 0.2714 1.4300 -2.4460 + 7764TIP3 OH242160 4.106 1.852 8.816 0.2963 0.6670 -0.0837 + 7764TIP3 H142161 4.022 1.882 8.781 0.1012 0.3549 0.1127 + 7764TIP3 H242162 4.135 1.923 8.873 -1.0895 -0.2738 1.9107 + 7765TIP3 OH242163 3.986 2.328 9.360 0.6560 -0.2231 0.4023 + 7765TIP3 H142164 4.073 2.304 9.328 1.5001 2.1614 0.6764 + 7765TIP3 H242165 4.004 2.386 9.434 -1.1733 0.2754 0.4943 + 7766TIP3 OH242166 3.463 1.164 1.441 -0.5744 -0.3038 -0.0778 + 7766TIP3 H142167 3.494 1.146 1.352 0.2647 0.6540 0.0054 + 7766TIP3 H242168 3.476 1.081 1.487 0.3304 -0.4126 -0.4889 + 7767TIP3 OH242169 6.538 5.591 7.110 0.2439 0.3351 -0.4943 + 7767TIP3 H142170 6.619 5.586 7.160 1.0873 3.2304 -1.3591 + 7767TIP3 H242171 6.566 5.594 7.019 -0.8783 0.5998 -0.8454 + 7768TIP3 OH242172 2.859 6.181 8.676 -0.4733 0.1854 0.5064 + 7768TIP3 H142173 2.931 6.127 8.645 -0.1838 0.9015 -0.0852 + 7768TIP3 H242174 2.843 6.244 8.605 -3.4481 -1.6133 -0.6057 + 7769TIP3 OH242175 2.450 6.439 8.267 -0.3014 0.4290 -0.0485 + 7769TIP3 H142176 2.462 6.495 8.191 -0.4570 -0.7738 -0.9837 + 7769TIP3 H242177 2.498 6.358 8.246 0.6123 0.4932 1.6097 + 7770TIP3 OH242178 3.256 0.339 1.213 -0.3851 0.0180 0.2879 + 7770TIP3 H142179 3.204 0.272 1.167 -1.1610 0.0537 1.0759 + 7770TIP3 H242180 3.246 0.317 1.306 -0.1419 0.8666 0.5226 + 7771TIP3 OH242181 3.476 6.271 9.103 -1.0677 0.1365 0.9471 + 7771TIP3 H142182 3.393 6.236 9.137 -3.0218 2.3635 -1.1011 + 7771TIP3 H242183 3.485 6.230 9.017 -0.0817 0.0332 1.0896 + 7772TIP3 OH242184 2.411 1.753 9.885 0.6684 -0.1983 0.3546 + 7772TIP3 H142185 2.483 1.764 9.823 0.2941 -0.7854 -0.2073 + 7772TIP3 H242186 2.446 1.785 9.968 0.8468 1.5500 -0.3541 + 7773TIP3 OH242187 2.742 5.846 7.207 -0.2342 0.3777 -0.4780 + 7773TIP3 H142188 2.773 5.914 7.147 -1.5488 0.8195 -0.7108 + 7773TIP3 H242189 2.709 5.895 7.282 -1.0581 0.0019 -0.5839 + 7774TIP3 OH242190 4.003 6.381 7.455 -0.3417 -0.0971 -0.1997 + 7774TIP3 H142191 4.066 6.311 7.438 -1.4052 -0.8216 -1.3315 + 7774TIP3 H242192 4.057 6.455 7.482 0.8979 -1.0193 -0.0512 + 7775TIP3 OH242193 0.329 1.322 2.490 0.0990 0.1317 -0.0317 + 7775TIP3 H142194 0.267 1.249 2.487 2.1679 -1.7354 -0.0022 + 7775TIP3 H242195 0.337 1.342 2.584 -0.6882 0.6363 -0.0603 + 7776TIP3 OH242196 5.344 0.868 9.367 0.1279 0.0446 0.1862 + 7776TIP3 H142197 5.297 0.885 9.285 0.7859 -0.3873 -0.2956 + 7776TIP3 H242198 5.380 0.954 9.391 2.9381 -0.4036 -1.9229 + 7777TIP3 OH242199 2.353 5.099 9.096 -0.6155 -0.3609 0.6490 + 7777TIP3 H142200 2.423 5.133 9.041 0.0153 -1.2767 0.8684 + 7777TIP3 H242201 2.287 5.168 9.096 1.0323 1.3374 1.8676 + 7778TIP3 OH242202 6.705 5.277 0.344 0.1913 0.5397 -0.0688 + 7778TIP3 H142203 6.800 5.267 0.340 -0.0078 -1.2700 -1.5657 + 7778TIP3 H242204 6.680 5.303 0.255 -0.9192 -1.6831 -0.4677 + 7779TIP3 OH242205 3.712 4.999 0.428 -0.3270 0.0891 0.1338 + 7779TIP3 H142206 3.626 4.971 0.398 -0.4378 0.5946 -0.0315 + 7779TIP3 H242207 3.695 5.053 0.505 -0.0470 -1.1371 1.0919 + 7780TIP3 OH242208 6.341 0.893 7.220 -0.0113 0.5893 -0.0199 + 7780TIP3 H142209 6.431 0.915 7.196 -0.0587 -2.7472 -4.6329 + 7780TIP3 H242210 6.288 0.961 7.178 0.2024 1.1897 0.6453 + 7781TIP3 OH242211 4.279 4.063 0.324 -0.4888 0.0213 0.1193 + 7781TIP3 H142212 4.359 4.019 0.353 1.1893 2.0640 -1.1730 + 7781TIP3 H242213 4.287 4.069 0.229 -0.9962 2.3643 0.1707 + 7782TIP3 OH242214 2.832 0.075 9.160 -0.0524 0.0653 0.0714 + 7782TIP3 H142215 2.784 0.058 9.241 -0.7315 -0.6809 -0.4788 + 7782TIP3 H242216 2.812 0.167 9.140 2.0824 1.0650 2.0171 + 7783TIP3 OH242217 0.310 0.181 0.985 -0.0246 0.4597 -0.3223 + 7783TIP3 H142218 0.230 0.189 1.036 -0.1128 0.2923 -0.4348 + 7783TIP3 H242219 0.301 0.245 0.914 0.3452 1.0957 0.1950 + 7784TIP3 OH242220 0.148 1.712 3.156 0.0480 -0.4227 0.3671 + 7784TIP3 H142221 0.073 1.726 3.098 0.2810 2.1925 0.6010 + 7784TIP3 H242222 0.108 1.701 3.243 -0.1675 -2.1975 0.0989 + 7785TIP3 OH242223 0.550 4.509 2.158 0.3539 -0.4681 -0.2804 + 7785TIP3 H142224 0.473 4.532 2.210 0.6109 -0.6531 0.1857 + 7785TIP3 H242225 0.556 4.577 2.092 -0.3994 -0.6242 -0.5196 + 7786TIP3 OH242226 4.594 3.113 1.992 -0.2121 -0.2807 -0.2124 + 7786TIP3 H142227 4.563 3.177 1.927 -1.2056 0.0032 0.5285 + 7786TIP3 H242228 4.540 3.036 1.978 0.5834 -0.7637 -0.7030 + 7787TIP3 OH242229 4.956 2.877 0.988 0.4036 0.1788 0.9541 + 7787TIP3 H142230 4.978 2.947 0.926 0.8605 0.4203 1.3871 + 7787TIP3 H242231 4.905 2.815 0.936 -1.3721 1.5804 0.9409 + 7788TIP3 OH242232 5.727 3.564 0.880 -0.4996 0.2856 0.1231 + 7788TIP3 H142233 5.721 3.514 0.799 -0.0985 0.2962 0.0878 + 7788TIP3 H242234 5.802 3.527 0.926 -0.8154 0.1782 0.5616 + 7789TIP3 OH242235 3.521 2.315 1.483 -0.0544 -0.0883 -0.3349 + 7789TIP3 H142236 3.594 2.292 1.426 1.1875 2.0904 0.2465 + 7789TIP3 H242237 3.448 2.262 1.452 1.6331 -1.9887 -1.2418 + 7790TIP3 OH242238 4.093 6.431 7.794 -0.7341 -0.3169 0.1675 + 7790TIP3 H142239 4.140 6.464 7.718 -1.8674 2.0297 0.3898 + 7790TIP3 H242240 4.081 6.337 7.776 2.9309 -0.8336 -0.3792 + 7791TIP3 OH242241 6.051 4.616 6.726 -0.4385 0.5009 -0.3309 + 7791TIP3 H142242 6.119 4.629 6.660 0.7854 -0.4881 0.6779 + 7791TIP3 H242243 6.051 4.521 6.742 -1.8673 0.5168 -0.0882 + 7792TIP3 OH242244 4.014 5.622 8.775 0.3278 0.8667 0.1114 + 7792TIP3 H142245 4.066 5.604 8.697 0.0943 0.5871 0.0218 + 7792TIP3 H242246 4.042 5.555 8.838 1.5985 1.9715 0.7905 + 7793TIP3 OH242247 2.055 3.353 2.352 0.2513 0.3608 0.1202 + 7793TIP3 H142248 2.056 3.276 2.409 2.4761 0.7846 0.7322 + 7793TIP3 H242249 2.037 3.317 2.265 -3.9742 -0.2042 1.0291 + 7794TIP3 OH242250 2.577 1.973 1.490 0.2362 -0.2850 0.0418 + 7794TIP3 H142251 2.615 1.889 1.514 0.7263 -0.5938 -1.7036 + 7794TIP3 H242252 2.516 1.993 1.561 0.2720 -1.9996 0.5838 + 7795TIP3 OH242253 6.662 5.467 0.986 -0.4809 0.0025 0.3821 + 7795TIP3 H142254 6.637 5.558 1.000 -1.2706 -0.1313 -0.0633 + 7795TIP3 H242255 6.590 5.431 0.933 -0.7855 -1.1923 1.5598 + 7796TIP3 OH242256 4.663 4.944 1.762 0.4898 0.3542 0.1411 + 7796TIP3 H142257 4.594 4.935 1.828 1.5500 -1.1306 1.1079 + 7796TIP3 H242258 4.680 4.854 1.733 0.6113 0.9036 -1.5955 + 7797TIP3 OH242259 5.929 1.128 8.885 -0.2132 0.1013 0.3718 + 7797TIP3 H142260 5.849 1.173 8.910 -0.9311 -1.5416 1.1938 + 7797TIP3 H242261 5.901 1.039 8.865 1.5313 -0.8103 1.7212 + 7798TIP3 OH242262 3.008 4.807 9.123 -0.1309 -0.5054 -0.0871 + 7798TIP3 H142263 3.047 4.875 9.179 1.7426 -1.7415 0.1865 + 7798TIP3 H242264 2.917 4.834 9.113 0.5633 2.1154 -0.0889 + 7799TIP3 OH242265 0.108 6.262 1.142 0.0865 -0.5967 -0.1482 + 7799TIP3 H142266 0.179 6.242 1.082 0.6994 0.2118 0.2795 + 7799TIP3 H242267 0.106 6.188 1.203 1.2068 -0.1885 0.4132 + 7800TIP3 OH242268 5.401 6.280 0.962 -0.1960 -0.1602 0.2642 + 7800TIP3 H142269 5.491 6.295 0.991 0.0090 -0.2944 -0.2991 + 7800TIP3 H242270 5.353 6.357 0.993 0.0958 -0.1133 0.6138 + 7801TIP3 OH242271 3.709 5.253 0.128 -0.0392 -0.0686 -0.1587 + 7801TIP3 H142272 3.755 5.321 0.178 0.0618 -0.2042 -0.0681 + 7801TIP3 H242273 3.626 5.241 0.175 0.5637 -1.0608 0.6836 + 7802TIP3 OH242274 1.374 2.602 9.888 -0.3478 0.0947 0.3718 + 7802TIP3 H142275 1.343 2.528 9.836 1.7886 -0.1197 -0.6999 + 7802TIP3 H242276 1.304 2.667 9.880 -0.1518 0.0895 -2.8701 + 7803TIP3 OH242277 0.387 4.543 9.312 0.1981 0.1716 -0.2647 + 7803TIP3 H142278 0.320 4.476 9.300 0.5620 -0.4653 1.0329 + 7803TIP3 H242279 0.352 4.621 9.270 -0.8982 -0.4358 -0.5017 + 7804TIP3 OH242280 6.167 2.038 8.543 -0.0016 0.2309 -0.6824 + 7804TIP3 H142281 6.102 1.992 8.490 0.2658 -0.2537 -0.6006 + 7804TIP3 H242282 6.199 2.108 8.487 0.7580 -0.6829 -1.4084 + 7805TIP3 OH242283 3.918 1.061 2.777 -0.0172 0.2604 -0.0676 + 7805TIP3 H142284 3.899 1.017 2.859 1.4113 -0.5662 -0.1590 + 7805TIP3 H242285 4.013 1.071 2.776 -0.1736 2.2190 -0.6358 + 7806TIP3 OH242286 4.268 1.373 0.675 0.2117 0.4667 -0.2825 + 7806TIP3 H142287 4.180 1.383 0.640 -0.9569 0.1243 2.3034 + 7806TIP3 H242288 4.322 1.429 0.620 -1.6963 1.1521 -1.5831 + 7807TIP3 OH242289 5.464 1.445 8.554 0.3118 0.3753 0.3846 + 7807TIP3 H142290 5.546 1.470 8.597 0.6520 0.7780 -0.4736 + 7807TIP3 H242291 5.402 1.434 8.626 0.9251 0.8123 0.9985 + 7808TIP3 OH242292 0.898 0.427 2.029 0.3422 -0.2278 0.1510 + 7808TIP3 H142293 0.891 0.416 2.124 0.7892 -0.2969 0.1775 + 7808TIP3 H242294 0.956 0.355 2.001 0.3326 -0.1176 -0.1535 + 7809TIP3 OH242295 4.394 5.560 1.546 0.3520 0.1535 0.2998 + 7809TIP3 H142296 4.334 5.550 1.620 -0.4685 -0.2790 -0.4244 + 7809TIP3 H242297 4.387 5.479 1.497 0.6700 0.5607 -0.4309 + 7810TIP3 OH242298 0.404 5.339 6.439 -0.5104 -0.1011 -0.2101 + 7810TIP3 H142299 0.332 5.276 6.436 -0.3780 -0.5336 2.6667 + 7810TIP3 H242300 0.365 5.420 6.407 -1.2614 -1.1325 -2.0326 + 7811TIP3 OH242301 1.501 5.361 1.472 -0.3258 0.2440 -0.1263 + 7811TIP3 H142302 1.452 5.355 1.391 -0.7963 -0.8967 0.2089 + 7811TIP3 H242303 1.541 5.274 1.482 0.9844 0.8437 0.0917 + 7812TIP3 OH242304 1.733 6.598 7.536 0.1782 -0.0577 0.1209 + 7812TIP3 H142305 1.648 6.562 7.563 -0.4604 1.9559 0.9919 + 7812TIP3 H242306 1.725 6.609 7.441 0.3470 -1.9561 -0.1599 + 7813TIP3 OH242307 1.196 2.142 2.866 -0.3716 0.0144 -0.2652 + 7813TIP3 H142308 1.249 2.085 2.921 0.1554 -0.8815 -1.6409 + 7813TIP3 H242309 1.149 2.082 2.807 -0.1501 0.9566 -1.4520 + 7814TIP3 OH242310 5.365 3.032 1.128 -0.3095 -0.7345 0.1950 + 7814TIP3 H142311 5.432 2.965 1.122 -0.2357 -0.6538 0.1184 + 7814TIP3 H242312 5.414 3.115 1.132 -0.3952 -0.6918 0.4014 + 7815TIP3 OH242313 5.454 1.565 7.951 0.6810 0.5570 0.4151 + 7815TIP3 H142314 5.543 1.530 7.952 0.9146 1.0927 -0.5061 + 7815TIP3 H242315 5.463 1.651 7.993 0.3957 0.1925 1.2512 + 7816TIP3 OH242316 1.221 0.812 1.786 0.0531 -0.2764 0.3217 + 7816TIP3 H142317 1.306 0.844 1.815 0.4898 -2.5127 1.7110 + 7816TIP3 H242318 1.179 0.889 1.746 2.3799 1.0697 0.2829 + 7817TIP3 OH242319 5.409 4.717 8.153 -0.4796 0.0972 -0.3667 + 7817TIP3 H142320 5.330 4.759 8.187 -0.9719 -2.3788 1.8828 + 7817TIP3 H242321 5.411 4.632 8.196 2.0748 -0.9618 -2.3426 + 7818TIP3 OH242322 2.253 4.553 8.463 -0.3141 0.5777 0.8778 + 7818TIP3 H142323 2.254 4.637 8.510 -0.7524 0.9434 0.2491 + 7818TIP3 H242324 2.210 4.492 8.523 -1.7387 1.2643 0.6009 + 7819TIP3 OH242325 5.350 5.934 9.075 -0.6277 0.1330 0.0968 + 7819TIP3 H142326 5.348 5.840 9.095 -2.1803 0.1724 0.2723 + 7819TIP3 H242327 5.273 5.948 9.019 0.0094 1.1750 -0.5483 + 7820TIP3 OH242328 3.718 4.563 8.421 -0.8246 -0.7254 -0.6036 + 7820TIP3 H142329 3.777 4.555 8.345 0.0613 -0.5592 0.0539 + 7820TIP3 H242330 3.765 4.519 8.492 -1.7747 -1.1301 -0.2082 + 7821TIP3 OH242331 2.982 3.170 1.156 0.3911 -0.4221 -0.1124 + 7821TIP3 H142332 2.936 3.090 1.131 -1.8681 0.7817 -0.0751 + 7821TIP3 H242333 2.950 3.236 1.095 2.6018 0.3885 -0.4721 + 7822TIP3 OH242334 6.426 0.920 2.223 0.2202 -0.2529 0.4914 + 7822TIP3 H142335 6.401 0.995 2.277 1.9929 0.5699 0.2546 + 7822TIP3 H242336 6.451 0.958 2.139 -0.8091 -1.3471 -0.3415 + 7823TIP3 OH242337 1.140 2.548 0.153 -0.4638 0.3597 0.0443 + 7823TIP3 H142338 1.176 2.597 0.227 0.5397 0.3149 -0.3930 + 7823TIP3 H242339 1.145 2.609 0.079 3.1649 -1.0754 -1.1033 + 7824TIP3 OH242340 5.124 5.340 0.613 0.4170 -0.7468 0.1475 + 7824TIP3 H142341 5.043 5.291 0.600 0.3461 -0.9718 1.3304 + 7824TIP3 H242342 5.096 5.430 0.630 0.4198 -0.8183 0.5262 + 7825TIP3 OH242343 2.503 0.985 0.799 0.0728 0.4990 0.5284 + 7825TIP3 H142344 2.437 0.999 0.867 -2.4219 -0.5782 -1.4939 + 7825TIP3 H242345 2.506 0.890 0.788 -0.9850 0.6846 -2.0414 + 7826TIP3 OH242346 5.328 1.460 2.127 -0.0291 0.0309 0.1761 + 7826TIP3 H142347 5.367 1.523 2.067 -0.1272 -0.4695 -0.4269 + 7826TIP3 H242348 5.387 1.458 2.202 0.3090 0.3648 -0.0763 + 7827TIP3 OH242349 2.726 5.964 1.404 -0.3357 -0.6290 0.3984 + 7827TIP3 H142350 2.817 5.936 1.403 -0.1865 -0.1684 0.5330 + 7827TIP3 H242351 2.686 5.915 1.476 -0.2503 -0.9978 0.1939 + 7828TIP3 OH242352 6.066 0.859 2.432 0.5708 -0.2732 0.0713 + 7828TIP3 H142353 6.069 0.924 2.502 0.4147 1.2359 -1.2856 + 7828TIP3 H242354 6.012 0.899 2.364 4.3929 0.4078 -2.9281 + 7829TIP3 OH242355 1.643 3.560 7.983 0.4194 0.0918 0.6032 + 7829TIP3 H142356 1.656 3.549 8.077 -0.2292 -2.3448 0.4638 + 7829TIP3 H242357 1.567 3.617 7.975 -2.1532 -2.9323 1.6938 + 7830TIP3 OH242358 4.538 1.157 9.513 0.5132 0.1943 -0.2067 + 7830TIP3 H142359 4.598 1.129 9.581 -0.1851 0.1301 0.3928 + 7830TIP3 H242360 4.567 1.109 9.434 1.8747 0.9517 -0.1941 + 7831TIP3 OH242361 0.403 1.816 8.405 0.2229 -0.6172 0.0794 + 7831TIP3 H142362 0.472 1.842 8.466 -0.3951 0.1474 0.4785 + 7831TIP3 H242363 0.349 1.895 8.395 -0.7807 -1.2892 0.0369 + 7832TIP3 OH242364 2.395 2.259 0.448 0.0618 -0.1873 0.4278 + 7832TIP3 H142365 2.322 2.197 0.444 0.8440 -1.0942 -2.4664 + 7832TIP3 H242366 2.473 2.203 0.444 0.9050 0.8270 2.0710 + 7833TIP3 OH242367 5.322 5.613 0.822 0.0837 -0.4519 0.6400 + 7833TIP3 H142368 5.290 5.675 0.756 0.7756 -1.4926 -0.7409 + 7833TIP3 H242369 5.264 5.625 0.897 -1.0795 0.4073 -0.3535 + 7834TIP3 OH242370 5.490 5.186 9.437 0.2957 -0.1522 -0.1930 + 7834TIP3 H142371 5.508 5.124 9.367 1.7966 0.3306 -0.2713 + 7834TIP3 H242372 5.568 5.242 9.440 -0.4936 0.9364 0.6983 + 7835TIP3 OH242373 4.601 3.255 0.332 -0.3049 -0.0230 0.4563 + 7835TIP3 H142374 4.637 3.290 0.413 -1.9390 1.1138 0.7526 + 7835TIP3 H242375 4.552 3.177 0.358 -0.3695 0.0301 0.4976 + 7836TIP3 OH242376 5.797 6.582 8.003 0.0783 -0.2101 0.2761 + 7836TIP3 H142377 5.756 6.582 7.916 -0.0190 1.4255 0.3032 + 7836TIP3 H242378 5.747 6.516 8.052 1.0094 -2.1687 -1.2638 + 7837TIP3 OH242379 2.584 3.060 0.681 -0.5252 0.1969 0.3778 + 7837TIP3 H142380 2.576 2.981 0.626 0.4452 0.2116 0.1928 + 7837TIP3 H242381 2.677 3.063 0.704 0.2882 3.2332 -2.5819 + 7838TIP3 OH242382 6.577 6.287 0.983 0.0631 0.2687 0.1715 + 7838TIP3 H142383 6.531 6.341 1.048 -1.4549 -0.2636 -0.4063 + 7838TIP3 H242384 6.658 6.261 1.026 0.3256 2.0901 0.8712 + 7839TIP3 OH242385 6.335 5.124 8.155 0.6364 -0.5896 -0.0537 + 7839TIP3 H142386 6.274 5.171 8.098 1.6136 0.8134 -0.0149 + 7839TIP3 H242387 6.374 5.057 8.099 -0.9208 -1.5276 -0.0660 + 7840TIP3 OH242388 6.119 6.321 9.130 -0.1627 0.0211 -0.0071 + 7840TIP3 H142389 6.190 6.288 9.185 0.2851 -0.2292 -0.7304 + 7840TIP3 H242390 6.043 6.268 9.155 -0.0568 0.1636 0.6308 + 7841TIP3 OH242391 6.605 3.655 9.612 0.1781 0.1805 -0.2880 + 7841TIP3 H142392 6.514 3.679 9.629 0.3041 -0.0104 0.7382 + 7841TIP3 H242393 6.654 3.737 9.618 0.1375 0.2106 -0.3705 + 7842TIP3 OH242394 3.216 1.009 1.610 0.2660 -0.1856 -0.3708 + 7842TIP3 H142395 3.194 1.086 1.557 0.4069 0.5844 0.6515 + 7842TIP3 H242396 3.177 0.935 1.563 -0.4396 0.5888 -1.0277 + 7843TIP3 OH242397 1.754 5.233 8.982 -0.0217 0.1363 -0.8070 + 7843TIP3 H142398 1.771 5.279 9.064 -1.4216 0.2113 -0.5222 + 7843TIP3 H242399 1.750 5.302 8.916 -0.1851 0.2177 -0.7122 + 7844TIP3 OH242400 1.126 5.499 6.672 -0.2499 -0.1161 0.5058 + 7844TIP3 H142401 1.071 5.424 6.694 0.9031 -1.5772 -1.2697 + 7844TIP3 H242402 1.075 5.547 6.606 0.6966 -1.7383 -1.5057 + 7845TIP3 OH242403 0.445 0.952 1.931 0.6444 -0.2344 -0.5010 + 7845TIP3 H142404 0.515 0.964 1.996 0.3850 -0.1463 -0.2363 + 7845TIP3 H242405 0.404 1.038 1.923 1.2098 -0.0306 -1.4106 + 7846TIP3 OH242406 2.526 4.179 7.714 0.3316 0.1984 0.7439 + 7846TIP3 H142407 2.498 4.116 7.780 -1.0927 1.3427 1.2886 + 7846TIP3 H242408 2.593 4.133 7.664 -1.9167 -2.4873 -0.0810 + 7847TIP3 OH242409 6.465 0.265 9.887 0.1320 0.2381 -0.5519 + 7847TIP3 H142410 6.403 0.316 9.939 1.3973 1.6695 -0.4056 + 7847TIP3 H242411 6.483 0.188 9.941 1.0594 1.4713 0.9659 + 7848TIP3 OH242412 4.585 6.379 7.245 -0.5112 -0.2592 0.0466 + 7848TIP3 H142413 4.574 6.449 7.181 -1.3637 0.3402 0.8161 + 7848TIP3 H242414 4.573 6.422 7.330 1.1994 -0.9102 0.6532 + 7849TIP3 OH242415 0.227 3.199 1.290 -0.0601 0.0473 -0.4349 + 7849TIP3 H142416 0.277 3.180 1.369 -1.6420 0.8205 0.8107 + 7849TIP3 H242417 0.149 3.143 1.297 -1.2474 1.6432 -0.3353 + 7850TIP3 OH242418 4.746 0.944 7.844 0.1009 0.5534 0.1136 + 7850TIP3 H142419 4.746 0.947 7.749 2.0642 -2.0390 -0.0573 + 7850TIP3 H242420 4.824 0.993 7.870 -0.3095 1.0655 0.4056 + 7851TIP3 OH242421 2.130 1.833 9.815 -0.3097 0.5997 0.0155 + 7851TIP3 H142422 2.213 1.797 9.784 -1.9109 -0.8019 -3.1196 + 7851TIP3 H242423 2.105 1.777 9.888 0.7078 0.0067 -0.0709 + 7852TIP3 OH242424 2.010 2.513 7.456 0.7867 0.0580 -0.6733 + 7852TIP3 H142425 1.948 2.582 7.479 -0.1525 -0.8114 -0.5596 + 7852TIP3 H242426 1.969 2.467 7.383 0.2998 -1.7946 0.6862 + 7853TIP3 OH242427 4.085 0.269 1.191 -0.1119 0.0884 -0.0862 + 7853TIP3 H142428 4.016 0.217 1.150 -0.5804 0.5783 0.0780 + 7853TIP3 H242429 4.104 0.224 1.273 -0.2953 0.0047 -0.0904 + 7854TIP3 OH242430 4.515 2.536 3.139 0.5623 -0.2165 -0.1799 + 7854TIP3 H142431 4.422 2.534 3.114 0.1571 0.9602 1.0873 + 7854TIP3 H242432 4.520 2.603 3.207 2.3934 -0.1342 -0.3424 + 7855TIP3 OH242433 5.457 1.530 0.277 -0.0857 0.1807 -0.5352 + 7855TIP3 H142434 5.512 1.568 0.209 -0.0886 -1.7822 -1.7285 + 7855TIP3 H242435 5.504 1.548 0.359 1.4984 -0.0208 -1.3671 + 7856TIP3 OH242436 2.806 0.855 9.013 -0.1617 0.8190 -0.1300 + 7856TIP3 H142437 2.808 0.940 8.969 -0.5180 1.8040 1.6840 + 7856TIP3 H242438 2.868 0.863 9.085 1.1469 -1.1012 -0.9605 + 7857TIP3 OH242439 4.858 1.383 9.584 0.2578 -0.5101 -1.5431 + 7857TIP3 H142440 4.944 1.358 9.550 0.4198 -0.0933 -1.4533 + 7857TIP3 H242441 4.861 1.479 9.586 -0.3908 -0.4760 -1.9988 + 7858TIP3 OH242442 6.260 1.463 2.786 0.3060 -0.6039 0.3389 + 7858TIP3 H142443 6.211 1.395 2.832 -0.8538 0.4153 0.6299 + 7858TIP3 H242444 6.297 1.518 2.855 -1.3415 0.8623 0.1154 + 7859TIP3 OH242445 2.755 5.878 0.638 -0.1451 -0.3470 0.2245 + 7859TIP3 H142446 2.774 5.885 0.544 -0.9331 -0.6448 0.0371 + 7859TIP3 H242447 2.759 5.968 0.670 2.5473 -0.4468 0.4136 + 7860TIP3 OH242448 1.944 6.188 1.086 -0.6871 0.9672 -0.9476 + 7860TIP3 H142449 2.029 6.229 1.103 -1.3935 2.3396 -0.5749 + 7860TIP3 H242450 1.907 6.174 1.173 -0.4692 -0.4864 -1.0722 + 7861TIP3 OH242451 3.067 3.734 1.479 -0.2573 0.3836 -0.3482 + 7861TIP3 H142452 3.034 3.644 1.483 -0.1686 0.3757 0.2654 + 7861TIP3 H242453 3.161 3.726 1.497 0.0016 0.4673 -1.5579 + 7862TIP3 OH242454 3.782 6.703 7.603 0.0517 -0.2531 -0.4916 + 7862TIP3 H142455 3.768 6.625 7.550 0.5962 -2.8660 2.8606 + 7862TIP3 H242456 3.707 6.707 7.662 -0.4720 2.4404 -1.1950 + 7863TIP3 OH242457 5.196 0.309 9.954 0.1575 0.2363 -0.5336 + 7863TIP3 H142458 5.228 0.346 10.036 -0.2163 -2.8122 1.1383 + 7863TIP3 H242459 5.122 0.364 9.930 -0.1438 0.8167 1.5630 + 7864TIP3 OH242460 6.308 4.168 8.329 0.2666 -0.2295 -0.8817 + 7864TIP3 H142461 6.324 4.086 8.376 -0.9561 1.0452 1.9723 + 7864TIP3 H242462 6.214 4.167 8.312 0.3101 0.4336 -1.1633 + 7865TIP3 OH242463 1.641 5.910 0.864 0.0761 0.3699 0.0119 + 7865TIP3 H142464 1.580 5.870 0.926 -3.4704 2.7618 -1.5880 + 7865TIP3 H242465 1.657 5.998 0.898 0.0896 0.8562 -1.1833 + 7866TIP3 OH242466 0.966 5.090 8.901 0.0084 0.8015 -0.4073 + 7866TIP3 H142467 0.905 5.148 8.856 -0.8958 1.0419 1.0740 + 7866TIP3 H242468 0.937 5.090 8.992 -0.0779 -2.0146 -0.3364 + 7867TIP3 OH242469 3.799 1.401 2.387 -0.2140 -0.6545 0.2800 + 7867TIP3 H142470 3.713 1.426 2.421 -0.8093 0.3940 -1.8224 + 7867TIP3 H242471 3.850 1.482 2.388 -0.7286 -0.1948 -2.5116 + 7868TIP3 OH242472 4.606 0.722 8.184 0.1366 -0.7264 0.3084 + 7868TIP3 H142473 4.586 0.774 8.262 1.0418 -0.5370 0.4286 + 7868TIP3 H242474 4.701 0.710 8.187 0.1500 -0.9391 -0.6261 + 7869TIP3 OH242475 4.071 3.497 2.517 -0.0455 -0.4116 -0.2344 + 7869TIP3 H142476 4.060 3.559 2.444 -1.5819 -0.2025 0.1360 + 7869TIP3 H242477 4.097 3.415 2.475 -0.8585 -0.2776 -1.0470 + 7870TIP3 OH242478 2.606 3.708 0.405 -0.3976 -1.0411 0.1608 + 7870TIP3 H142479 2.674 3.678 0.346 -1.1200 -1.6953 -0.3669 + 7870TIP3 H242480 2.648 3.714 0.490 0.2598 -1.6755 -0.1094 + 7871TIP3 OH242481 6.511 3.112 9.216 0.1663 -0.0352 0.3673 + 7871TIP3 H142482 6.457 3.187 9.191 0.1583 -0.2062 -0.1588 + 7871TIP3 H242483 6.472 3.081 9.297 0.6890 1.0331 1.0466 + 7872TIP3 OH242484 3.235 5.727 8.105 0.2445 -0.2547 -0.3103 + 7872TIP3 H142485 3.181 5.668 8.158 1.0497 -1.1390 -0.4447 + 7872TIP3 H242486 3.178 5.753 8.032 -0.7750 0.7321 0.7839 + 7873TIP3 OH242487 6.245 4.879 2.106 0.0947 -0.5031 0.9505 + 7873TIP3 H142488 6.301 4.918 2.173 -1.1769 1.3347 1.0263 + 7873TIP3 H242489 6.233 4.949 2.042 -1.6952 -0.9907 0.7109 + 7874TIP3 OH242490 2.190 2.222 1.743 -0.2121 -0.4449 -0.2126 + 7874TIP3 H142491 2.195 2.265 1.828 -0.5299 -1.1175 0.1542 + 7874TIP3 H242492 2.097 2.202 1.731 -0.0127 -1.5019 -0.1197 + 7875TIP3 OH242493 0.517 1.301 1.113 -0.4899 0.1358 -0.0320 + 7875TIP3 H142494 0.497 1.215 1.151 0.5152 -0.7990 -1.5115 + 7875TIP3 H242495 0.605 1.321 1.144 0.2972 -0.5884 -1.6945 + 7876TIP3 OH242496 3.529 3.205 8.982 0.1410 0.2212 -0.0215 + 7876TIP3 H142497 3.539 3.219 8.887 -1.0929 1.5352 0.0071 + 7876TIP3 H242498 3.444 3.164 8.991 0.2962 0.0193 0.5140 + 7877TIP3 OH242499 1.027 4.680 9.677 -0.3895 -0.1210 0.6186 + 7877TIP3 H142500 1.032 4.626 9.756 2.1958 0.2448 0.7891 + 7877TIP3 H242501 1.011 4.617 9.606 1.2818 -0.9803 0.9748 + 7878TIP3 OH242502 3.639 4.539 1.944 0.2701 0.3525 0.1609 + 7878TIP3 H142503 3.618 4.516 1.854 0.5725 1.2204 -0.1408 + 7878TIP3 H242504 3.577 4.609 1.966 0.4150 0.3732 0.5164 + 7879TIP3 OH242505 0.373 1.841 7.098 -0.5375 0.1724 0.0467 + 7879TIP3 H142506 0.299 1.796 7.137 -1.5360 0.0804 -1.8535 + 7879TIP3 H242507 0.368 1.821 7.005 1.0526 1.3297 -0.3419 + 7880TIP3 OH242508 2.605 3.727 2.647 -0.1331 0.2786 -0.4578 + 7880TIP3 H142509 2.671 3.717 2.716 1.0547 0.4290 -1.5366 + 7880TIP3 H242510 2.565 3.641 2.639 -0.0230 0.1662 0.1565 + 7881TIP3 OH242511 1.121 5.804 0.378 -0.2500 0.4808 0.0234 + 7881TIP3 H142512 1.162 5.751 0.446 -0.3057 -0.1614 -0.4287 + 7881TIP3 H242513 1.193 5.849 0.335 -0.3128 1.7770 1.2245 + 7882TIP3 OH242514 0.560 0.337 1.634 0.2387 0.1832 -0.0746 + 7882TIP3 H142515 0.646 0.365 1.603 0.1027 1.0670 0.3434 + 7882TIP3 H242516 0.568 0.242 1.642 1.3493 0.3099 0.4964 + 7883TIP3 OH242517 3.577 0.770 1.823 -0.7217 0.0665 -0.3860 + 7883TIP3 H142518 3.562 0.685 1.863 -3.5084 0.6632 0.0813 + 7883TIP3 H242519 3.647 0.756 1.760 -0.0096 -2.1637 0.8307 + 7884TIP3 OH242520 0.702 5.287 6.421 0.1135 0.1956 -0.2206 + 7884TIP3 H142521 0.734 5.255 6.337 1.5131 0.5050 0.1727 + 7884TIP3 H242522 0.607 5.275 6.417 0.4046 -2.3182 -0.7801 + 7885TIP3 OH242523 1.800 0.974 0.473 -0.2218 -0.4375 0.0693 + 7885TIP3 H142524 1.867 0.939 0.532 1.2931 1.8114 -0.2034 + 7885TIP3 H242525 1.718 0.963 0.521 0.7551 -0.2641 1.8477 + 7886TIP3 OH242526 4.750 5.172 0.785 -0.4599 -0.3333 -0.5717 + 7886TIP3 H142527 4.809 5.193 0.713 -1.2603 -0.8137 -1.4001 + 7886TIP3 H242528 4.692 5.104 0.749 1.1405 -3.0263 1.5115 + 7887TIP3 OH242529 3.782 2.989 0.960 -0.2412 0.3458 0.2295 + 7887TIP3 H142530 3.863 3.031 0.932 -1.2313 2.2786 0.0435 + 7887TIP3 H242531 3.782 2.998 1.055 0.5062 -1.1487 0.3890 + 7888TIP3 OH242532 3.875 6.144 1.128 -0.1285 -0.3149 -0.4379 + 7888TIP3 H142533 3.826 6.185 1.057 0.3804 -2.0953 -1.8798 + 7888TIP3 H242534 3.813 6.141 1.201 -0.4791 2.0740 -0.5495 + 7889TIP3 OH242535 3.915 5.879 1.042 -0.6742 0.1126 -0.2999 + 7889TIP3 H142536 3.896 5.883 0.948 -0.8168 -1.3203 -0.3543 + 7889TIP3 H242537 3.921 5.971 1.069 -2.5179 0.5822 -1.3106 + 7890TIP3 OH242538 5.704 3.938 2.373 0.1275 0.7065 0.1220 + 7890TIP3 H142539 5.787 3.941 2.421 1.4220 3.0080 -2.0493 + 7890TIP3 H242540 5.700 3.848 2.340 0.0741 -0.4011 2.8483 + 7891TIP3 OH242541 2.081 1.355 7.368 0.9966 0.3301 0.4353 + 7891TIP3 H142542 2.017 1.355 7.296 0.9322 1.2483 0.4891 + 7891TIP3 H242543 2.164 1.333 7.326 1.1028 1.6262 -0.0660 + 7892TIP3 OH242544 6.064 0.465 1.091 -0.4234 0.6638 -0.1446 + 7892TIP3 H142545 6.158 0.474 1.080 -0.4917 1.8213 0.1363 + 7892TIP3 H242546 6.042 0.521 1.166 -1.2409 -0.1160 0.2311 + 7893TIP3 OH242547 0.907 3.777 9.621 0.1634 -0.0098 0.4299 + 7893TIP3 H142548 0.951 3.795 9.538 1.4859 -0.3381 1.0372 + 7893TIP3 H242549 0.973 3.797 9.688 -0.7847 -0.0324 1.3914 + 7894TIP3 OH242550 0.773 5.682 7.647 0.5173 -0.0265 -0.0662 + 7894TIP3 H142551 0.820 5.642 7.720 1.1045 0.6251 -0.0721 + 7894TIP3 H242552 0.798 5.775 7.651 0.4611 0.0400 -1.0177 + 7895TIP3 OH242553 1.182 3.573 2.086 0.5292 0.1239 -0.1769 + 7895TIP3 H142554 1.100 3.546 2.044 0.7957 0.8363 -1.1973 + 7895TIP3 H242555 1.172 3.666 2.102 0.3108 -0.1971 1.7005 + 7896TIP3 OH242556 4.228 4.149 1.339 0.1260 -0.1719 0.2405 + 7896TIP3 H142557 4.270 4.096 1.271 -3.2118 -1.0214 -1.3702 + 7896TIP3 H242558 4.218 4.089 1.413 -0.9207 -0.9653 -0.5013 + 7897TIP3 OH242559 5.129 1.001 1.738 -0.1251 0.4864 -0.1219 + 7897TIP3 H142560 5.043 1.042 1.725 -0.3757 0.2307 0.6617 + 7897TIP3 H242561 5.126 0.967 1.827 0.8033 0.4870 -0.0801 + 7898TIP3 OH242562 1.758 5.925 7.293 -0.0957 -0.7936 0.1696 + 7898TIP3 H142563 1.814 5.849 7.280 2.0009 0.8851 -1.4774 + 7898TIP3 H242564 1.717 5.940 7.209 -0.0134 0.2134 0.2953 + 7899TIP3 OH242565 0.549 1.748 0.672 -0.2391 0.2061 0.4365 + 7899TIP3 H142566 0.496 1.677 0.637 -1.3179 0.7534 0.9145 + 7899TIP3 H242567 0.625 1.704 0.711 -2.2927 -1.0578 3.4528 + 7900TIP3 OH242568 2.334 2.807 9.772 -0.7243 -0.2268 -0.2863 + 7900TIP3 H142569 2.389 2.884 9.789 -0.1287 -0.5741 -0.6199 + 7900TIP3 H242570 2.273 2.836 9.705 0.7112 -0.5726 -1.8068 + 7901TIP3 OH242571 4.573 6.096 9.427 -0.2882 -0.4728 0.2558 + 7901TIP3 H142572 4.491 6.095 9.378 -0.6619 0.4771 0.8467 + 7901TIP3 H242573 4.637 6.057 9.367 -1.0209 -0.5795 -0.4675 + 7902TIP3 OH242574 5.834 0.478 2.558 -0.0782 0.0573 -0.5595 + 7902TIP3 H142575 5.901 0.531 2.600 1.7230 -2.9132 0.6219 + 7902TIP3 H242576 5.760 0.481 2.618 0.4845 0.1914 0.1455 + 7903TIP3 OH242577 0.095 6.490 7.464 -0.0242 0.0855 -0.1037 + 7903TIP3 H142578 0.056 6.541 7.535 -1.7371 0.6283 -1.3548 + 7903TIP3 H242579 0.045 6.516 7.386 0.6168 -1.7738 -1.2001 + 7904TIP3 OH242580 0.720 5.753 0.290 -0.0759 0.4274 0.0536 + 7904TIP3 H142581 0.711 5.683 0.226 0.1676 0.7400 -0.3306 + 7904TIP3 H242582 0.766 5.823 0.242 0.8622 0.3469 0.8042 + 7905TIP3 OH242583 2.988 0.866 1.528 0.4748 -1.0778 0.1231 + 7905TIP3 H142584 2.911 0.900 1.574 0.2067 -0.6309 -0.6462 + 7905TIP3 H242585 2.961 0.778 1.500 0.1389 -0.8121 -0.3952 + 7906TIP3 OH242586 4.670 2.788 7.407 0.3278 1.1065 -0.0583 + 7906TIP3 H142587 4.577 2.765 7.414 0.9026 -1.6040 -0.1246 + 7906TIP3 H242588 4.677 2.834 7.324 -1.0348 1.9228 0.2469 + 7907TIP3 OH242589 2.863 5.174 1.769 -0.1517 -0.0401 -0.3224 + 7907TIP3 H142590 2.846 5.110 1.700 2.2206 -1.1285 -0.0070 + 7907TIP3 H242591 2.914 5.242 1.726 -1.8561 1.2294 -0.4344 + 7908TIP3 OH242592 0.500 1.137 0.652 0.1456 0.3809 -0.5404 + 7908TIP3 H142593 0.541 1.221 0.631 -2.9826 1.8744 -1.2529 + 7908TIP3 H242594 0.420 1.136 0.599 -1.2697 -1.8662 1.4525 + 7909TIP3 OH242595 2.733 4.866 9.466 0.7762 -0.0276 0.1742 + 7909TIP3 H142596 2.710 4.900 9.379 -2.5667 0.4503 1.1051 + 7909TIP3 H242597 2.759 4.944 9.516 -1.8652 0.5367 0.8306 + 7910TIP3 OH242598 0.299 4.922 0.454 0.0231 -0.1839 0.7974 + 7910TIP3 H142599 0.264 4.983 0.518 -0.6026 0.3183 -0.0121 + 7910TIP3 H242600 0.243 4.932 0.377 1.8503 0.5645 -0.5116 + 7911TIP3 OH242601 4.424 1.774 7.621 -0.0726 -0.3629 -0.2334 + 7911TIP3 H142602 4.403 1.778 7.528 -0.4072 -1.5432 -0.2218 + 7911TIP3 H242603 4.450 1.683 7.636 -0.4722 -0.3039 0.9158 + 7912TIP3 OH242604 0.906 2.937 8.168 -0.2445 0.1087 -0.2043 + 7912TIP3 H142605 0.965 2.956 8.241 1.8051 -3.6572 -0.6781 + 7912TIP3 H242606 0.825 2.906 8.210 0.2982 -0.3955 0.4846 + 7913TIP3 OH242607 2.029 1.068 0.918 -0.3154 -0.4566 0.0523 + 7913TIP3 H142608 1.936 1.079 0.938 -0.2890 -1.7289 0.9981 + 7913TIP3 H242609 2.031 1.009 0.843 -0.2689 -1.1597 0.5946 + 7914TIP3 OH242610 4.580 1.613 2.295 -0.4712 -0.2616 -0.0180 + 7914TIP3 H142611 4.512 1.579 2.237 -0.5293 -3.4684 1.7074 + 7914TIP3 H242612 4.540 1.612 2.382 0.3452 2.2887 0.4768 + 7915TIP3 OH242613 5.874 0.473 8.407 0.1417 0.3265 0.3153 + 7915TIP3 H142614 5.869 0.464 8.312 1.6910 -1.0257 0.3133 + 7915TIP3 H242615 5.791 0.437 8.439 -1.5586 3.1058 -0.5450 + 7916TIP3 OH242616 6.520 6.212 1.345 -0.3414 0.0329 -0.3528 + 7916TIP3 H142617 6.499 6.282 1.283 -3.1768 -0.6097 -0.2421 + 7916TIP3 H242618 6.486 6.243 1.429 1.0636 -0.2541 0.3542 + 7917TIP3 OH242619 3.821 0.697 3.270 -0.6661 0.3718 -0.1107 + 7917TIP3 H142620 3.900 0.719 3.319 0.4572 0.4868 -1.8974 + 7917TIP3 H242621 3.778 0.630 3.323 1.7288 -1.2584 -0.0987 + 7918TIP3 OH242622 3.627 0.221 6.987 0.4456 -0.2394 0.0271 + 7918TIP3 H142623 3.558 0.284 6.967 -0.7606 -1.5465 -0.1390 + 7918TIP3 H242624 3.675 0.210 6.904 -0.7225 -1.1248 -0.5718 + 7919TIP3 OH242625 2.340 1.750 8.796 1.1193 0.2020 -0.3885 + 7919TIP3 H142626 2.407 1.699 8.750 0.5852 -0.7224 -0.1572 + 7919TIP3 H242627 2.260 1.737 8.745 0.7972 0.1573 0.1221 + 7920TIP3 OH242628 6.455 0.229 1.346 -0.2853 0.4901 -0.1169 + 7920TIP3 H142629 6.400 0.260 1.418 0.1625 -0.5411 0.6825 + 7920TIP3 H242630 6.406 0.253 1.267 -1.6731 -0.0067 0.5589 + 7921TIP3 OH242631 2.757 5.667 2.673 -0.0492 0.1462 -0.2172 + 7921TIP3 H142632 2.827 5.713 2.719 0.4076 0.3369 -1.0943 + 7921TIP3 H242633 2.730 5.597 2.733 -0.0785 0.9369 0.7176 + 7922TIP3 OH242634 0.182 3.665 7.380 0.6555 0.2248 -0.2315 + 7922TIP3 H142635 0.107 3.725 7.385 0.7786 0.5881 -2.1207 + 7922TIP3 H242636 0.212 3.672 7.290 2.1980 -0.8746 0.1644 + 7923TIP3 OH242637 2.274 3.608 1.435 -0.1107 0.0805 0.1896 + 7923TIP3 H142638 2.305 3.518 1.445 -0.1136 0.2248 1.7825 + 7923TIP3 H242639 2.332 3.646 1.369 -0.2350 -1.1222 -0.6504 + 7924TIP3 OH242640 4.832 4.792 9.099 0.6435 -0.4101 0.1566 + 7924TIP3 H142641 4.860 4.863 9.041 -1.9500 2.4453 2.0742 + 7924TIP3 H242642 4.774 4.738 9.046 -0.1825 1.0454 -0.4892 + 7925TIP3 OH242643 2.115 4.396 7.681 0.0876 -0.7485 0.0639 + 7925TIP3 H142644 2.128 4.370 7.590 -1.4458 0.6527 -0.6018 + 7925TIP3 H242645 2.031 4.357 7.705 -0.5518 0.6292 0.1584 + 7926TIP3 OH242646 5.796 5.733 8.006 -0.0693 -0.1447 0.0920 + 7926TIP3 H142647 5.814 5.668 7.938 0.0777 -0.6948 0.6553 + 7926TIP3 H242648 5.865 5.719 8.071 -1.4507 -1.0646 1.4045 + 7927TIP3 OH242649 6.215 3.510 2.445 -0.2391 -0.1138 0.7772 + 7927TIP3 H142650 6.214 3.515 2.540 0.0927 1.2537 0.7379 + 7927TIP3 H242651 6.307 3.495 2.423 -0.5065 -1.7849 0.6940 + 7928TIP3 OH242652 2.130 4.944 1.421 0.6036 0.2667 -0.1735 + 7928TIP3 H142653 2.082 4.973 1.499 0.1971 0.6032 -0.5377 + 7928TIP3 H242654 2.119 4.849 1.419 -3.5138 0.5297 -2.3575 + 7929TIP3 OH242655 4.120 5.734 9.755 -0.0241 0.2252 0.8186 + 7929TIP3 H142656 4.027 5.741 9.734 -0.5980 0.8017 3.2575 + 7929TIP3 H242657 4.122 5.693 9.842 1.9237 1.4477 1.4119 + 7930TIP3 OH242658 6.414 6.159 0.536 0.2139 0.6932 0.3703 + 7930TIP3 H142659 6.423 6.245 0.496 -0.4622 1.4226 1.7417 + 7930TIP3 H242660 6.494 6.148 0.588 0.4695 0.3162 -0.0866 + 7931TIP3 OH242661 0.919 3.363 7.807 -0.5914 -0.4267 0.2219 + 7931TIP3 H142662 0.902 3.297 7.874 0.6298 -0.0014 0.9957 + 7931TIP3 H242663 0.977 3.426 7.850 -1.9024 1.2826 -0.4185 + 7932TIP3 OH242664 4.037 0.004 7.496 0.5446 0.5663 -0.1869 + 7932TIP3 H142665 3.954 0.013 7.543 0.9811 0.9447 0.5180 + 7932TIP3 H242666 4.093 -0.046 7.555 0.8081 0.2762 -0.6792 + 7933TIP3 OH242667 4.661 2.255 0.237 0.2269 -0.1701 -0.2956 + 7933TIP3 H142668 4.597 2.192 0.271 -0.5683 0.3375 -0.8025 + 7933TIP3 H242669 4.616 2.340 0.245 0.2784 0.0351 -1.9505 + 7934TIP3 OH242670 5.576 2.143 8.721 -0.1400 -0.7074 0.1329 + 7934TIP3 H142671 5.530 2.059 8.714 1.3212 -1.5760 0.3798 + 7934TIP3 H242672 5.669 2.118 8.729 0.4028 0.9569 -0.5600 + 7935TIP3 OH242673 0.062 5.369 2.388 0.0126 0.0515 0.3528 + 7935TIP3 H142674 -0.034 5.372 2.387 0.0242 0.9330 0.5296 + 7935TIP3 H242675 0.087 5.452 2.429 0.8168 -1.1665 2.4582 + 7936TIP3 OH242676 2.308 2.189 2.057 -0.2491 -0.2518 -0.0714 + 7936TIP3 H142677 2.351 2.270 2.030 -1.0138 1.1668 2.5552 + 7936TIP3 H242678 2.380 2.132 2.084 0.2442 1.3237 2.3300 + 7937TIP3 OH242679 1.094 1.324 9.732 0.7325 -0.2764 0.4466 + 7937TIP3 H142680 1.085 1.229 9.725 1.1833 -0.2719 -0.3023 + 7937TIP3 H242681 1.131 1.351 9.647 1.2159 0.4865 0.8873 + 7938TIP3 OH242682 5.301 4.438 9.554 0.3029 -0.3794 0.1259 + 7938TIP3 H142683 5.387 4.478 9.570 -0.9213 1.9394 1.4097 + 7938TIP3 H242684 5.274 4.405 9.640 -0.1150 -1.1312 -0.2813 + 7939TIP3 OH242685 1.590 3.000 9.969 0.0184 0.0554 0.1635 + 7939TIP3 H142686 1.674 3.032 10.004 0.3471 -0.5061 -0.1042 + 7939TIP3 H242687 1.607 2.910 9.944 0.1280 0.7494 -2.5553 + 7940TIP3 OH242688 5.701 4.885 8.764 -0.0467 0.7250 -0.2864 + 7940TIP3 H142689 5.635 4.838 8.814 0.1478 -0.5227 -1.1458 + 7940TIP3 H242690 5.748 4.938 8.829 -0.1079 -0.4739 0.7787 + 7941TIP3 OH242691 4.720 2.496 8.244 -0.2917 0.0097 0.3929 + 7941TIP3 H142692 4.792 2.435 8.227 0.3157 -0.0695 2.8180 + 7941TIP3 H242693 4.759 2.562 8.302 -1.7322 0.9430 0.3424 + 7942TIP3 OH242694 5.697 4.310 8.004 0.4152 -0.4655 -0.7475 + 7942TIP3 H142695 5.788 4.341 8.002 0.3906 -0.3823 -0.5476 + 7942TIP3 H242696 5.661 4.338 7.919 0.8540 -1.3451 -1.2402 + 7943TIP3 OH242697 2.197 1.070 9.355 -0.0478 0.4965 -0.0457 + 7943TIP3 H142698 2.180 1.158 9.321 -2.0384 -0.0557 -0.6410 + 7943TIP3 H242699 2.211 1.017 9.277 -0.7234 -0.0392 0.1834 + 7944TIP3 OH242700 5.038 4.876 8.436 0.4239 0.0858 0.8535 + 7944TIP3 H142701 4.984 4.798 8.425 0.7501 0.0875 -1.0142 + 7944TIP3 H242702 5.040 4.890 8.531 -3.8189 0.7597 1.0790 + 7945TIP3 OH242703 4.212 3.608 2.721 -0.0729 -0.5821 -0.5206 + 7945TIP3 H142704 4.234 3.545 2.790 -1.2073 -2.0473 -1.4058 + 7945TIP3 H242705 4.191 3.553 2.645 0.1006 0.9410 -1.7154 + 7946TIP3 OH242706 1.638 0.912 2.573 0.4098 -0.6509 0.3082 + 7946TIP3 H142707 1.653 0.854 2.647 -0.0714 1.3780 2.0950 + 7946TIP3 H242708 1.558 0.960 2.596 1.2808 1.3745 -0.6066 + 7947TIP3 OH242709 4.519 2.001 1.958 -0.3120 0.5079 0.1584 + 7947TIP3 H142710 4.556 1.918 1.926 -1.4444 -0.1083 0.4008 + 7947TIP3 H242711 4.536 2.000 2.052 -1.2056 0.0733 0.3218 + 7948TIP3 OH242712 4.600 5.573 2.735 0.1842 0.6179 -0.4278 + 7948TIP3 H142713 4.521 5.556 2.683 0.5131 -0.1563 -0.7026 + 7948TIP3 H242714 4.602 5.668 2.746 0.3957 0.8777 -2.3153 + 7949TIP3 OH242715 3.543 6.600 8.471 -0.0006 -0.1729 -0.0335 + 7949TIP3 H142716 3.469 6.660 8.466 -0.8790 -1.2777 -0.6154 + 7949TIP3 H242717 3.509 6.524 8.520 0.8675 -0.5158 0.0570 + 7950TIP3 OH242718 3.622 2.298 0.998 -0.4911 -0.4028 -0.2632 + 7950TIP3 H142719 3.529 2.308 0.977 -0.4240 -0.3262 -0.5244 + 7950TIP3 H242720 3.645 2.380 1.042 -0.9444 -1.0715 1.2849 + 7951TIP3 OH242721 4.017 0.756 7.727 -0.5713 -0.6328 -0.1581 + 7951TIP3 H142722 4.099 0.802 7.740 0.7905 -3.4433 2.4696 + 7951TIP3 H242723 4.025 0.715 7.641 0.3150 -0.0116 -0.3748 + 7952TIP3 OH242724 4.115 0.100 1.409 0.0200 0.5125 -0.1539 + 7952TIP3 H142725 4.131 0.022 1.355 -3.1587 -0.2402 -0.2223 + 7952TIP3 H242726 4.141 0.074 1.497 2.1868 0.6142 -0.7206 + 7953TIP3 OH242727 4.240 0.825 8.678 0.0785 0.0614 -0.2718 + 7953TIP3 H142728 4.161 0.778 8.704 0.8524 -1.2233 -0.1655 + 7953TIP3 H242729 4.214 0.917 8.678 -0.9423 -0.1686 1.5323 + 7954TIP3 OH242730 1.756 0.095 9.330 -0.4557 0.3562 -0.0846 + 7954TIP3 H142731 1.751 0.184 9.297 0.1601 0.3497 -0.2097 + 7954TIP3 H242732 1.849 0.072 9.324 -0.3502 0.2796 1.4678 + 7955TIP3 OH242733 0.321 0.861 6.996 0.2156 -0.3467 0.3233 + 7955TIP3 H142734 0.326 0.898 6.907 -0.2489 -0.2608 0.3318 + 7955TIP3 H242735 0.227 0.850 7.012 0.3033 -0.4257 0.7805 + 7956TIP3 OH242736 0.658 2.542 1.672 0.4244 0.2641 -0.1197 + 7956TIP3 H142737 0.582 2.517 1.726 0.4766 -0.7197 -0.4742 + 7956TIP3 H242738 0.725 2.478 1.696 0.9560 0.7752 -0.2367 + 7957TIP3 OH242739 2.391 2.867 2.690 0.1802 -0.0794 -0.2417 + 7957TIP3 H142740 2.409 2.786 2.738 -1.6592 -1.1772 -1.2827 + 7957TIP3 H242741 2.332 2.916 2.747 -0.1568 -0.3259 -0.3724 + 7958TIP3 OH242742 2.417 1.013 8.050 -0.1214 0.2477 -0.4278 + 7958TIP3 H142743 2.329 1.037 8.078 -0.3931 -1.0014 -0.1553 + 7958TIP3 H242744 2.467 1.095 8.054 -0.6828 0.5292 1.6879 + 7959TIP3 OH242745 3.555 4.878 8.190 0.3136 -0.3030 0.3284 + 7959TIP3 H142746 3.539 4.787 8.216 -0.1544 -0.1755 0.5003 + 7959TIP3 H242747 3.468 4.913 8.171 0.6695 -0.6569 -2.3496 + 7960TIP3 OH242748 0.958 0.844 1.207 0.1982 -0.1591 0.5860 + 7960TIP3 H142749 1.017 0.782 1.250 0.7764 0.8059 1.2167 + 7960TIP3 H242750 0.895 0.789 1.161 1.2293 -1.2129 0.3866 + 7961TIP3 OH242751 6.149 4.829 2.579 0.3434 0.2268 -0.3685 + 7961TIP3 H142752 6.175 4.741 2.551 1.8090 -0.3484 2.4621 + 7961TIP3 H242753 6.223 4.885 2.555 0.5994 0.1598 0.2515 + 7962TIP3 OH242754 5.452 6.031 7.998 -0.2034 0.1344 -0.1736 + 7962TIP3 H142755 5.381 6.081 8.040 -2.3071 -1.8372 -1.1832 + 7962TIP3 H242756 5.453 6.062 7.908 0.4947 0.3774 -0.0910 + 7963TIP3 OH242757 1.379 3.806 0.165 -0.1671 -0.0939 -0.0607 + 7963TIP3 H142758 1.440 3.786 0.095 -0.1356 -1.6546 0.3907 + 7963TIP3 H242759 1.328 3.727 0.177 -1.9584 1.0105 -0.0752 + 7964TIP3 OH242760 4.773 5.985 7.336 -0.3213 -0.1374 0.5122 + 7964TIP3 H142761 4.742 5.933 7.262 -0.5307 0.5835 0.0842 + 7964TIP3 H242762 4.703 6.049 7.351 -1.2114 -1.4550 2.5766 + 7965TIP3 OH242763 1.452 1.994 8.681 -0.8286 0.2059 -0.3233 + 7965TIP3 H142764 1.477 2.084 8.660 -0.6877 0.3714 0.5189 + 7965TIP3 H242765 1.428 1.997 8.774 -0.1768 -0.7535 -0.1102 + 7966TIP3 OH242766 4.023 5.061 9.675 0.1406 0.0712 0.2711 + 7966TIP3 H142767 3.929 5.073 9.688 0.4489 2.3239 0.7898 + 7966TIP3 H242768 4.053 5.146 9.642 2.2462 -0.0627 1.6816 + 7967TIP3 OH242769 3.586 2.207 2.189 0.3863 0.5020 0.0218 + 7967TIP3 H142770 3.491 2.215 2.180 0.3585 0.0030 -0.1289 + 7967TIP3 H242771 3.603 2.113 2.193 0.8329 0.5935 0.5092 + 7968TIP3 OH242772 6.574 2.847 1.936 0.1090 0.5277 0.0417 + 7968TIP3 H142773 6.500 2.856 1.996 1.6309 -1.1292 2.3315 + 7968TIP3 H242774 6.641 2.904 1.972 0.3129 1.3161 -1.4970 + 7969TIP3 OH242775 1.470 1.224 8.495 -1.1808 0.1905 0.2715 + 7969TIP3 H142776 1.419 1.191 8.568 -2.6399 0.4518 -0.5889 + 7969TIP3 H242777 1.545 1.165 8.489 -1.0851 0.1198 1.9021 + 7970TIP3 OH242778 2.298 0.861 9.153 0.6827 0.0337 0.9166 + 7970TIP3 H142779 2.276 0.884 9.063 0.5063 -1.0663 0.6620 + 7970TIP3 H242780 2.389 0.830 9.148 0.0470 -1.9488 0.7221 + 7971TIP3 OH242781 1.430 4.047 1.839 0.4279 0.0732 -0.0941 + 7971TIP3 H142782 1.408 4.127 1.791 0.7956 -1.3622 -2.8915 + 7971TIP3 H242783 1.405 4.065 1.929 -3.9183 1.7309 -1.3677 + 7972TIP3 OH242784 5.590 2.710 9.928 0.1768 0.4466 -0.1165 + 7972TIP3 H142785 5.665 2.742 9.978 0.0574 0.2089 0.2151 + 7972TIP3 H242786 5.514 2.747 9.972 0.1305 1.7214 -1.1867 + 7973TIP3 OH242787 1.308 5.348 3.541 -0.1883 0.0295 -0.2422 + 7973TIP3 H142788 1.258 5.314 3.615 -0.6419 -0.1329 -0.6197 + 7973TIP3 H242789 1.270 5.305 3.465 1.2402 -0.9641 -0.4465 + 7974TIP3 OH242790 0.045 5.473 0.673 0.7382 -0.5961 -0.1047 + 7974TIP3 H142791 -0.030 5.533 0.680 0.1056 -1.4909 1.1681 + 7974TIP3 H242792 0.117 5.528 0.642 -0.6938 0.0672 -2.4829 + 7975TIP3 OH242793 0.620 0.543 9.851 0.0657 -0.0219 -0.1991 + 7975TIP3 H142794 0.710 0.546 9.818 0.2328 -2.0684 -0.0324 + 7975TIP3 H242795 0.584 0.629 9.828 2.0419 0.8580 -0.2592 + 7976TIP3 OH242796 1.977 0.038 9.206 -0.6962 -0.3091 -0.0285 + 7976TIP3 H142797 1.996 -0.022 9.134 -0.9299 -0.5090 0.0758 + 7976TIP3 H242798 2.047 0.104 9.201 0.2135 -1.2071 0.5384 + 7977TIP3 OH242799 3.343 2.769 9.584 0.3704 0.1808 0.5257 + 7977TIP3 H142800 3.284 2.737 9.652 -1.9050 0.6999 -1.1223 + 7977TIP3 H242801 3.395 2.692 9.560 -0.3730 -0.5595 1.2436 + 7978TIP3 OH242802 1.564 2.259 8.691 0.6255 -0.4810 -0.2453 + 7978TIP3 H142803 1.578 2.350 8.665 2.6602 -0.7742 -0.3382 + 7978TIP3 H242804 1.613 2.249 8.772 0.7998 -1.6180 -0.4792 + 7979TIP3 OH242805 5.488 4.059 2.545 0.2433 -0.1115 0.6747 + 7979TIP3 H142806 5.571 4.034 2.504 0.2627 -0.9840 1.2344 + 7979TIP3 H242807 5.421 4.040 2.479 0.5625 1.8809 -0.3274 + 7980TIP3 OH242808 4.263 1.191 7.613 0.3281 0.8321 0.2578 + 7980TIP3 H142809 4.299 1.139 7.684 -1.4716 0.4491 0.9490 + 7980TIP3 H242810 4.179 1.150 7.594 -0.6330 2.7959 0.0387 + 7981TIP3 OH242811 1.654 0.422 2.292 0.1966 0.2595 0.5686 + 7981TIP3 H142812 1.585 0.487 2.300 0.7847 0.8708 0.7937 + 7981TIP3 H242813 1.666 0.388 2.381 -1.6979 -1.8738 0.1024 + 7982TIP3 OH242814 5.288 2.142 0.153 0.3929 -0.5122 0.9473 + 7982TIP3 H142815 5.337 2.172 0.077 0.3842 0.8928 1.4796 + 7982TIP3 H242816 5.346 2.157 0.227 0.1128 -1.1627 1.3104 + 7983TIP3 OH242817 0.039 1.552 0.836 -0.0702 0.0743 0.3936 + 7983TIP3 H142818 -0.045 1.565 0.879 1.1300 0.9559 2.6156 + 7983TIP3 H242819 0.082 1.483 0.887 0.0105 -1.4887 -1.6389 + 7984TIP3 OH242820 0.558 4.586 8.294 0.0863 0.5968 1.0002 + 7984TIP3 H142821 0.494 4.578 8.224 -0.3367 -0.0139 1.4485 + 7984TIP3 H242822 0.512 4.633 8.364 0.4053 0.9300 0.9879 + 7985TIP3 OH242823 1.112 4.811 0.169 -0.5322 -0.2231 -0.0235 + 7985TIP3 H142824 1.189 4.822 0.112 -0.2773 -1.7156 -0.0103 + 7985TIP3 H242825 1.109 4.892 0.220 0.9370 -0.0555 -0.1389 + 7986TIP3 OH242826 2.899 1.147 8.513 0.7760 0.0744 -0.2246 + 7986TIP3 H142827 2.942 1.107 8.588 -0.2267 -1.0228 -0.2058 + 7986TIP3 H242828 2.901 1.079 8.445 0.1286 0.4322 -0.6079 + 7987TIP3 OH242829 2.848 1.330 9.367 -0.3329 -0.1903 -0.2932 + 7987TIP3 H142830 2.853 1.248 9.416 -1.1139 -0.8574 -1.3086 + 7987TIP3 H242831 2.878 1.397 9.429 1.1526 -1.3436 0.2651 + 7988TIP3 OH242832 2.816 6.002 3.104 0.0428 0.5652 0.1906 + 7988TIP3 H142833 2.909 6.013 3.088 -0.0345 1.3732 0.2649 + 7988TIP3 H242834 2.803 5.907 3.105 1.1822 0.3735 1.9637 + 7989TIP3 OH242835 0.365 4.998 6.934 -0.1601 0.3169 -0.3398 + 7989TIP3 H142836 0.424 4.958 6.997 0.2465 -0.1031 -0.9719 + 7989TIP3 H242837 0.359 4.935 6.862 -0.6992 0.7321 -0.6770 + 7990TIP3 OH242838 5.924 4.432 8.003 -0.4923 0.1292 -0.7120 + 7990TIP3 H142839 5.974 4.478 8.070 0.2640 0.0202 -1.1925 + 7990TIP3 H242840 5.899 4.501 7.941 -0.1285 0.0407 -0.9606 + 7991TIP3 OH242841 4.568 0.612 7.464 0.0731 0.0738 0.1843 + 7991TIP3 H142842 4.648 0.625 7.515 -0.6537 0.4040 1.2728 + 7991TIP3 H242843 4.499 0.598 7.529 -1.1440 1.8868 -0.6098 + 7992TIP3 OH242844 1.484 5.537 3.391 -0.0004 0.6946 -0.1918 + 7992TIP3 H142845 1.391 5.531 3.415 0.4205 -2.0359 1.0489 + 7992TIP3 H242846 1.531 5.533 3.474 1.2905 -0.3703 -0.9432 + 7993TIP3 OH242847 0.548 0.298 7.728 0.0668 -0.3163 -0.3985 + 7993TIP3 H142848 0.546 0.202 7.720 0.8612 -0.2478 -1.8090 + 7993TIP3 H242849 0.595 0.327 7.650 0.1899 1.2127 0.2157 + 7994TIP3 OH242850 6.030 4.191 8.286 -0.1703 0.0566 0.4334 + 7994TIP3 H142851 6.027 4.255 8.214 -0.8571 -2.4480 -1.9433 + 7994TIP3 H242852 5.956 4.214 8.342 -1.3892 0.4549 -1.2495 + 7995TIP3 OH242853 1.992 3.137 9.515 0.1346 0.4844 -0.5571 + 7995TIP3 H142854 1.965 3.191 9.440 0.1510 1.2683 -0.0139 + 7995TIP3 H242855 2.049 3.195 9.567 2.1416 -0.8339 -1.1956 + 7996TIP3 OH242856 0.612 6.320 8.899 0.0594 -0.5515 -0.2794 + 7996TIP3 H142857 0.665 6.286 8.826 -1.1986 -0.6702 -1.1795 + 7996TIP3 H242858 0.624 6.255 8.969 0.2705 -1.1309 -0.8331 + 7997TIP3 OH242859 5.061 6.324 7.076 -0.2019 -0.3257 0.2933 + 7997TIP3 H142860 4.999 6.267 7.121 -1.7289 -0.3699 -1.7282 + 7997TIP3 H242861 5.145 6.305 7.117 -0.8316 -3.2134 0.4896 + 7998TIP3 OH242862 0.487 5.440 8.865 0.1747 -0.1707 0.1953 + 7998TIP3 H142863 0.552 5.450 8.796 -0.3563 1.1925 -0.1355 + 7998TIP3 H242864 0.537 5.426 8.945 0.9363 1.7990 0.1090 + 7999TIP3 OH242865 2.687 2.829 7.057 -0.1949 -0.1619 0.2897 + 7999TIP3 H142866 2.682 2.736 7.080 0.0922 -0.2329 0.0601 + 7999TIP3 H242867 2.615 2.869 7.106 -0.0161 -0.4248 0.7691 + 8000TIP3 OH242868 2.019 4.542 7.345 -0.0152 -0.6886 -0.2760 + 8000TIP3 H142869 1.970 4.466 7.378 0.0952 -0.2277 0.9898 + 8000TIP3 H242870 2.110 4.525 7.371 0.5329 -1.4840 -2.5087 + 8001TIP3 OH242871 5.004 1.998 1.620 0.2242 0.2680 -0.1147 + 8001TIP3 H142872 4.970 1.908 1.623 0.7318 -0.0335 -1.8704 + 8001TIP3 H242873 4.925 2.052 1.612 -0.0347 -0.1226 -0.2713 + 8002TIP3 OH242874 2.117 5.164 9.561 -0.5706 -0.8187 0.0845 + 8002TIP3 H142875 2.201 5.199 9.532 -1.1524 0.1197 -0.5259 + 8002TIP3 H242876 2.069 5.145 9.480 -1.1744 -0.7810 0.4243 + 8003TIP3 OH242877 1.949 6.472 0.115 0.2374 -0.0517 -0.3563 + 8003TIP3 H142878 1.881 6.404 0.117 0.1366 0.0636 0.1314 + 8003TIP3 H242879 1.920 6.532 0.046 -0.3841 0.2271 0.1379 + 8004TIP3 OH242880 1.601 1.785 1.382 0.0391 -0.3769 0.0902 + 8004TIP3 H142881 1.638 1.718 1.440 -0.2493 -1.0377 -0.4667 + 8004TIP3 H242882 1.617 1.752 1.293 -1.4507 -0.4680 -0.1789 + 8005TIP3 OH242883 2.362 0.661 8.847 0.2729 0.1428 -0.6666 + 8005TIP3 H142884 2.452 0.691 8.858 0.0236 1.6411 -2.2588 + 8005TIP3 H242885 2.362 0.616 8.763 0.3085 -3.3420 1.0280 + 8006TIP3 OH242886 0.951 6.124 8.339 0.6630 -0.2734 -0.0837 + 8006TIP3 H142887 1.029 6.081 8.373 0.6580 0.5213 1.0075 + 8006TIP3 H242888 0.971 6.141 8.247 1.4859 -0.7297 0.0019 + 8007TIP3 OH242889 2.038 6.093 3.069 0.0491 -0.1117 0.1530 + 8007TIP3 H142890 1.976 6.112 2.998 -0.0672 -1.8615 -0.2643 + 8007TIP3 H242891 2.021 6.161 3.134 0.4321 1.8006 -1.6398 + 8008TIP3 OH242892 5.611 0.645 9.044 -0.2922 -0.1289 -0.4181 + 8008TIP3 H142893 5.565 0.579 9.095 -0.7543 0.6974 0.2672 + 8008TIP3 H242894 5.702 0.641 9.075 -0.1326 -0.9961 -0.9737 + 8009TIP3 OH242895 2.452 3.619 7.345 -0.2505 0.2622 -0.1147 + 8009TIP3 H142896 2.503 3.541 7.323 1.8226 1.8047 -1.2552 + 8009TIP3 H242897 2.428 3.657 7.260 0.6127 1.9180 0.3316 + 8010TIP3 OH242898 0.379 0.501 7.727 0.2450 -0.7473 -0.1849 + 8010TIP3 H142899 0.430 0.579 7.706 -0.3858 0.0639 1.1791 + 8010TIP3 H242900 0.442 0.429 7.718 0.9768 -0.0422 -0.9389 + 8011TIP3 OH242901 4.383 5.501 8.377 0.5168 0.0605 -0.3030 + 8011TIP3 H142902 4.403 5.420 8.424 -0.8413 -0.0690 0.1080 + 8011TIP3 H242903 4.382 5.568 8.445 0.2146 0.1653 -0.4103 + 8012TIP3 OH242904 1.948 3.189 0.344 0.6479 0.0322 -0.2361 + 8012TIP3 H142905 1.996 3.269 0.321 0.3611 0.4280 0.5069 + 8012TIP3 H242906 1.909 3.208 0.429 -0.4634 -0.4389 -0.6208 + 8013TIP3 OH242907 5.708 1.018 9.994 0.6617 -0.5919 0.0438 + 8013TIP3 H142908 5.622 1.000 9.957 -0.4258 0.6628 1.7950 + 8013TIP3 H242909 5.765 1.030 9.918 -1.5302 2.3917 -1.3254 + 8014TIP3 OH242910 2.692 4.869 9.178 0.3460 -0.4089 -0.3080 + 8014TIP3 H142911 2.653 4.952 9.204 0.2299 -0.1346 -1.3226 + 8014TIP3 H242912 2.629 4.830 9.118 2.2118 0.7877 -3.3069 + 8015TIP3 OH242913 6.270 0.387 0.733 0.0406 -0.0372 0.0237 + 8015TIP3 H142914 6.347 0.417 0.685 -0.1321 0.8579 0.2840 + 8015TIP3 H242915 6.247 0.462 0.789 0.9523 -1.4265 2.3990 + 8016TIP3 OH242916 2.463 6.553 1.631 0.2360 -0.0558 0.0530 + 8016TIP3 H142917 2.447 6.606 1.554 0.4125 0.8853 0.6426 + 8016TIP3 H242918 2.550 6.515 1.617 1.1295 1.6544 0.6070 + 8017TIP3 OH242919 3.391 3.636 7.690 -0.2299 0.4716 -0.0756 + 8017TIP3 H142920 3.323 3.607 7.630 -0.5524 -0.3245 0.6571 + 8017TIP3 H242921 3.469 3.645 7.635 -0.3468 -0.9037 -0.5037 + 8018TIP3 OH242922 3.307 1.162 1.074 0.4768 -0.0667 -0.0311 + 8018TIP3 H142923 3.353 1.090 1.032 1.6821 2.0627 -2.7030 + 8018TIP3 H242924 3.215 1.146 1.056 0.4063 -2.2393 1.8040 + 8019TIP3 OH242925 5.724 4.701 9.909 0.4739 -0.4350 0.1144 + 8019TIP3 H142926 5.779 4.779 9.912 -0.3008 0.1060 0.4151 + 8019TIP3 H242927 5.639 4.732 9.879 0.2592 -1.2280 -0.1330 + 8020TIP3 OH242928 2.620 6.118 9.376 0.1459 0.3550 0.3323 + 8020TIP3 H142929 2.629 6.156 9.463 -2.7076 -1.1875 1.4438 + 8020TIP3 H242930 2.626 6.023 9.390 -1.3253 0.0302 -0.9675 + 8021TIP3 OH242931 1.212 6.297 8.042 0.7233 -0.9169 0.0759 + 8021TIP3 H142932 1.268 6.371 8.019 0.0042 0.0460 1.2928 + 8021TIP3 H242933 1.171 6.271 7.959 1.9697 -0.8179 -0.5951 + 8022TIP3 OH242934 0.241 5.355 0.199 0.1650 -0.5368 0.2412 + 8022TIP3 H142935 0.272 5.434 0.243 0.8580 -1.1564 0.8888 + 8022TIP3 H242936 0.320 5.307 0.177 -0.1393 -0.1364 -1.9581 + 8023TIP3 OH242937 6.493 3.978 2.485 -0.5739 0.0481 -0.2127 + 8023TIP3 H142938 6.491 4.071 2.509 0.9422 0.1746 -0.4424 + 8023TIP3 H242939 6.477 3.932 2.567 -2.2547 0.5019 -0.2608 + 8024TIP3 OH242940 3.712 1.648 0.015 0.1363 0.8044 0.3574 + 8024TIP3 H142941 3.793 1.662 0.066 0.1464 -1.2058 0.9610 + 8024TIP3 H242942 3.648 1.619 0.080 -0.1433 -0.7945 -0.6003 + 8025TIP3 OH242943 0.803 2.152 1.557 -0.1690 -0.1543 0.3320 + 8025TIP3 H142944 0.801 2.090 1.484 0.4774 0.9862 -0.6932 + 8025TIP3 H242945 0.716 2.146 1.596 -0.3231 -1.2271 -0.1428 + 8026TIP3 OH242946 5.275 0.259 1.480 -0.1042 -0.4538 -0.2478 + 8026TIP3 H142947 5.181 0.280 1.477 0.1086 0.5118 -2.3513 + 8026TIP3 H242948 5.284 0.185 1.419 0.4529 -0.7381 0.1776 + 8027TIP3 OH242949 2.751 0.636 1.278 0.3533 0.6093 -0.2131 + 8027TIP3 H142950 2.675 0.691 1.265 0.3129 0.4168 -0.8683 + 8027TIP3 H242951 2.799 0.677 1.350 -0.7361 0.3214 0.7138 + 8028TIP3 OH242952 1.216 3.625 7.555 -0.5169 0.0490 -0.6993 + 8028TIP3 H142953 1.150 3.653 7.618 -2.2982 -0.0928 -2.3945 + 8028TIP3 H242954 1.187 3.539 7.526 0.6393 -0.1969 -1.1856 + 8029TIP3 OH242955 2.685 6.037 2.641 -0.5417 -0.2277 0.1358 + 8029TIP3 H142956 2.657 5.970 2.702 0.3217 -0.1391 0.6508 + 8029TIP3 H242957 2.775 6.013 2.619 -1.0621 -0.6801 -1.7001 + 8030TIP3 OH242958 4.692 1.376 8.529 0.4983 0.7510 -0.4344 + 8030TIP3 H142959 4.628 1.424 8.581 0.2375 1.5963 -1.4928 + 8030TIP3 H242960 4.698 1.425 8.447 -0.7569 -1.7487 -2.1287 + 8031TIP3 OH242961 6.396 4.314 9.099 0.3639 -0.4399 0.2044 + 8031TIP3 H142962 6.340 4.296 9.024 -0.6504 -0.5354 0.9678 + 8031TIP3 H242963 6.414 4.228 9.137 -1.3909 -0.2254 1.6502 + 8032TIP3 OH242964 3.849 1.321 2.654 -0.1844 -0.0266 -0.2445 + 8032TIP3 H142965 3.852 1.228 2.675 2.9924 0.1279 0.4792 + 8032TIP3 H242966 3.837 1.324 2.559 1.5675 -1.2649 -0.5328 + 8033TIP3 OH242967 4.478 3.166 0.091 -0.4287 0.1556 -0.4729 + 8033TIP3 H142968 4.543 3.097 0.080 -2.5276 -1.9326 -0.6088 + 8033TIP3 H242969 4.513 3.221 0.162 1.5830 -0.6853 -0.7471 + 8034TIP3 OH242970 4.305 5.243 9.255 -0.3939 -0.6988 -0.0084 + 8034TIP3 H142971 4.307 5.231 9.350 0.3722 1.8592 0.3821 + 8034TIP3 H242972 4.213 5.235 9.231 -0.5743 -1.4941 0.9051 + 8035TIP3 OH242973 5.689 2.637 8.911 0.0585 0.1950 -0.3109 + 8035TIP3 H142974 5.701 2.574 8.840 0.1316 0.5590 -0.6256 + 8035TIP3 H242975 5.688 2.723 8.868 1.1112 0.4951 0.2292 + 8036TIP3 OH242976 4.999 3.595 6.834 -0.2439 0.1910 1.0711 + 8036TIP3 H142977 5.063 3.524 6.841 -1.0894 -0.6568 0.5946 + 8036TIP3 H242978 4.935 3.563 6.770 -1.3679 0.8163 1.8301 + 8037TIP3 OH242979 1.368 6.181 2.986 -0.4565 0.0294 -0.5266 + 8037TIP3 H142980 1.392 6.267 2.952 0.7476 0.9187 2.2371 + 8037TIP3 H242981 1.287 6.196 3.034 -0.7169 -0.5895 -0.7623 + 8038TIP3 OH242982 3.385 0.872 9.672 0.5541 -0.3360 0.2405 + 8038TIP3 H142983 3.421 0.784 9.663 0.5299 -0.5604 2.0528 + 8038TIP3 H242984 3.298 0.860 9.707 -0.9810 0.2847 -2.9519 + 8039TIP3 OH242985 0.629 3.320 2.426 0.0303 -0.0151 0.0129 + 8039TIP3 H142986 0.721 3.324 2.449 -0.4934 -0.9440 2.7151 + 8039TIP3 H242987 0.587 3.387 2.481 -0.9212 0.4240 -1.1963 + 8040TIP3 OH242988 1.629 4.445 9.268 -0.2447 0.0440 -0.0762 + 8040TIP3 H142989 1.681 4.369 9.292 2.2309 1.0664 -1.7741 + 8040TIP3 H242990 1.680 4.520 9.297 -1.2484 1.1119 -0.9390 + 8041TIP3 OH242991 3.409 3.887 0.678 -0.3317 -0.1139 -0.2525 + 8041TIP3 H142992 3.386 3.920 0.765 0.6594 -0.9170 0.3371 + 8041TIP3 H242993 3.341 3.920 0.621 -0.9137 0.5669 0.8090 + 8042TIP3 OH242994 0.095 6.535 1.118 -0.0086 -0.2103 0.3311 + 8042TIP3 H142995 0.089 6.440 1.130 -0.2400 -0.6257 -2.4621 + 8042TIP3 H242996 0.051 6.572 1.195 0.7441 -2.3035 1.8675 + 8043TIP3 OH242997 1.714 4.511 2.254 0.3510 0.7991 -0.2084 + 8043TIP3 H142998 1.751 4.560 2.328 1.2301 1.2879 -0.9447 + 8043TIP3 H242999 1.790 4.468 2.214 -0.0444 0.9022 -1.0863 + 8044TIP3 OH243000 6.029 4.505 8.462 0.1169 0.3969 -0.1061 + 8044TIP3 H143001 6.106 4.475 8.509 -0.5039 -0.5793 0.3082 + 8044TIP3 H243002 5.957 4.451 8.494 -0.3939 -0.1036 -1.9468 + 8045TIP3 OH243003 6.421 0.814 8.791 0.2630 0.2060 0.5072 + 8045TIP3 H143004 6.328 0.831 8.804 -0.0889 -1.3160 0.1736 + 8045TIP3 H243005 6.444 0.749 8.857 0.8300 -0.1936 -0.0587 + 8046TIP3 OH243006 3.837 1.125 1.786 0.1185 -0.2018 -0.6520 + 8046TIP3 H143007 3.874 1.063 1.723 1.7571 -1.1289 1.1126 + 8046TIP3 H243008 3.906 1.139 1.851 -0.6926 2.4211 -0.1930 + 8047TIP3 OH243009 0.651 1.954 9.810 0.6036 -0.1719 -0.3097 + 8047TIP3 H143010 0.592 1.899 9.862 -0.1994 -0.6354 -1.6531 + 8047TIP3 H243011 0.633 2.043 9.841 -0.8302 -0.3011 -0.6703 + 8048TIP3 OH243012 1.854 3.315 1.232 -0.0673 0.4092 0.2249 + 8048TIP3 H143013 1.904 3.361 1.299 -2.3819 1.3509 1.4335 + 8048TIP3 H243014 1.825 3.383 1.172 -1.0348 0.1289 0.3460 + 8049TIP3 OH243015 4.881 1.231 8.643 -0.1414 0.5893 -0.5251 + 8049TIP3 H143016 4.804 1.281 8.615 -1.5265 -0.3278 1.3884 + 8049TIP3 H243017 4.897 1.259 8.733 0.3655 -0.8226 -0.1475 + 8050TIP3 OH243018 0.869 1.381 9.005 -0.3529 -0.0817 -0.6799 + 8050TIP3 H143019 0.945 1.375 8.948 0.0227 -0.3387 -0.1573 + 8050TIP3 H243020 0.878 1.465 9.050 1.9485 -1.8402 2.5763 + 8051TIP3 OH243021 0.194 3.879 2.073 0.4114 0.4644 -0.0286 + 8051TIP3 H143022 0.234 3.802 2.113 0.5825 0.6267 0.1112 + 8051TIP3 H243023 0.234 3.884 1.986 -0.2601 -0.1268 -0.3892 + 8052TIP3 OH243024 2.235 1.693 1.674 -0.2046 -0.4925 0.4419 + 8052TIP3 H143025 2.210 1.693 1.582 0.3556 0.0851 0.2806 + 8052TIP3 H243026 2.152 1.688 1.722 -0.4686 -1.3869 -0.0934 + 8053TIP3 OH243027 2.691 4.658 1.439 -0.2145 0.1049 -0.2192 + 8053TIP3 H143028 2.768 4.602 1.441 -0.2913 -0.0160 -0.5531 + 8053TIP3 H243029 2.671 4.667 1.345 -1.2553 -0.7505 -0.0974 + 8054TIP3 OH243030 2.367 5.240 9.647 0.2225 -0.0926 -0.0342 + 8054TIP3 H143031 2.410 5.312 9.600 -0.2012 0.6359 0.6673 + 8054TIP3 H243032 2.340 5.279 9.731 -2.4627 -0.3028 -0.7107 + 8055TIP3 OH243033 1.901 2.277 0.171 -0.1155 -0.1874 0.6146 + 8055TIP3 H143034 1.951 2.294 0.250 0.8227 1.8775 -0.3436 + 8055TIP3 H243035 1.967 2.275 0.101 -0.9344 -1.7548 -0.1661 + 8056TIP3 OH243036 6.506 4.633 3.045 0.1459 0.0043 -0.0533 + 8056TIP3 H143037 6.517 4.545 3.081 1.3112 0.3257 0.4255 + 8056TIP3 H243038 6.451 4.679 3.109 -0.4533 -0.3597 -0.2988 + 8057TIP3 OH243039 0.299 4.026 9.576 0.3321 1.1077 -0.0686 + 8057TIP3 H143040 0.327 4.093 9.514 -1.7732 1.7806 -0.3815 + 8057TIP3 H243041 0.258 4.075 9.647 1.9123 0.2897 1.4662 + 8058TIP3 OH243042 0.642 3.307 2.989 0.2443 0.3317 -0.4013 + 8058TIP3 H143043 0.670 3.398 2.983 1.9166 -0.0872 0.3418 + 8058TIP3 H243044 0.717 3.261 3.028 -0.6515 -1.3157 -0.5034 + 8059TIP3 OH243045 4.043 1.675 1.915 -0.0374 -0.0319 0.3789 + 8059TIP3 H143046 4.004 1.662 2.001 -1.0007 0.4813 0.0253 + 8059TIP3 H243047 4.024 1.594 1.868 -0.2654 0.0385 0.3532 + 8060TIP3 OH243048 5.703 3.698 9.165 -0.3493 0.4368 -0.2594 + 8060TIP3 H143049 5.626 3.746 9.132 0.0958 0.6272 -1.0457 + 8060TIP3 H243050 5.726 3.743 9.246 -0.1580 1.3442 -0.8008 + 8061TIP3 OH243051 4.712 5.109 7.819 -0.1009 -0.2477 -0.1392 + 8061TIP3 H143052 4.755 5.169 7.880 3.7333 -3.2138 0.4952 + 8061TIP3 H243053 4.773 5.102 7.746 -2.0743 -0.8203 -1.7979 + 8062TIP3 OH243054 5.705 5.201 0.879 -0.5361 0.2880 0.5643 + 8062TIP3 H143055 5.669 5.283 0.913 -0.8084 -0.1841 1.4516 + 8062TIP3 H243056 5.632 5.158 0.836 -0.2759 0.7202 -0.3451 + 8063TIP3 OH243057 4.759 3.655 1.535 -0.0706 0.2793 -0.2187 + 8063TIP3 H143058 4.672 3.684 1.564 0.0698 1.3910 -0.8617 + 8063TIP3 H243059 4.748 3.561 1.518 -1.0547 0.3332 0.0342 + 8064TIP3 OH243060 4.076 3.555 9.879 -0.0533 -0.0007 -0.2126 + 8064TIP3 H143061 4.020 3.535 9.804 1.4625 -2.2120 -0.8695 + 8064TIP3 H243062 4.015 3.579 9.949 -1.8416 -2.0737 -0.9367 + 8065TIP3 OH243063 6.464 0.454 7.455 -0.3412 0.4137 -0.7865 + 8065TIP3 H143064 6.386 0.423 7.409 -1.9446 -0.0990 2.0294 + 8065TIP3 H243065 6.492 0.378 7.507 0.4095 1.3792 0.2583 + 8066TIP3 OH243066 1.309 6.534 7.242 -0.4674 0.2935 -0.1421 + 8066TIP3 H143067 1.347 6.475 7.307 -1.0800 0.0224 -0.0231 + 8066TIP3 H243068 1.283 6.477 7.170 1.0473 0.6848 -1.0644 + 8067TIP3 OH243069 4.601 4.526 1.576 -0.0668 -0.2848 -0.0091 + 8067TIP3 H143070 4.553 4.444 1.566 0.8091 -0.6695 -1.4203 + 8067TIP3 H243071 4.681 4.513 1.524 1.4781 0.3963 2.0891 + 8068TIP3 OH243072 0.544 2.154 2.136 0.0397 0.0503 -0.1018 + 8068TIP3 H143073 0.609 2.100 2.092 -0.4013 -1.8524 1.4345 + 8068TIP3 H243074 0.560 2.140 2.229 -0.9479 1.5638 0.3242 + 8069TIP3 OH243075 3.898 2.393 1.491 0.9784 -0.2044 -0.1633 + 8069TIP3 H143076 3.962 2.334 1.531 0.8312 -0.5325 -0.4131 + 8069TIP3 H243077 3.841 2.336 1.440 0.0563 0.0015 0.6134 + 8070TIP3 OH243078 2.483 2.845 9.382 0.3731 0.5870 0.4947 + 8070TIP3 H143079 2.531 2.888 9.452 1.0411 0.4188 0.1508 + 8070TIP3 H243080 2.463 2.758 9.417 -1.1486 1.1999 1.2629 + 8071TIP3 OH243081 1.237 1.108 1.556 -0.2846 -0.0237 0.0628 + 8071TIP3 H143082 1.173 1.066 1.614 -1.5837 0.1376 -1.1795 + 8071TIP3 H243083 1.208 1.085 1.468 0.0403 1.9114 -0.6144 + 8072TIP3 OH243084 6.235 4.916 1.110 0.1470 -0.3152 0.1708 + 8072TIP3 H143085 6.181 4.995 1.108 -1.1263 -1.1625 -0.4912 + 8072TIP3 H243086 6.201 4.867 1.185 1.6482 0.2149 1.2407 + 8073TIP3 OH243087 1.427 6.171 7.806 0.3607 -0.4189 0.0717 + 8073TIP3 H143088 1.506 6.180 7.860 0.4989 -2.0215 0.1842 + 8073TIP3 H243089 1.401 6.080 7.817 -2.7396 0.5285 1.6703 + 8074TIP3 OH243090 3.921 5.809 7.527 -0.1480 0.4030 0.1633 + 8074TIP3 H143091 3.829 5.819 7.552 -0.4609 1.2373 -1.2193 + 8074TIP3 H243092 3.960 5.894 7.548 -0.1581 0.7253 -1.0684 + 8075TIP3 OH243093 6.040 1.455 7.812 0.4745 -0.2079 0.3493 + 8075TIP3 H143094 6.085 1.475 7.894 -0.8001 0.1819 0.9747 + 8075TIP3 H243095 6.082 1.512 7.747 0.6642 0.3998 0.9928 + 8076TIP3 OH243096 3.005 0.555 1.435 0.1167 -0.2145 0.2430 + 8076TIP3 H143097 2.975 0.510 1.356 -1.6026 -0.5600 1.0558 + 8076TIP3 H243098 2.982 0.496 1.506 -1.2055 1.4527 1.2491 + 8077TIP3 OH243099 5.502 4.883 0.271 0.0257 -0.1195 0.5907 + 8077TIP3 H143100 5.568 4.814 0.277 1.8551 1.4944 0.2957 + 8077TIP3 H243101 5.540 4.946 0.210 -1.4915 1.2187 0.9795 + 8078TIP3 OH243102 4.946 4.514 8.604 0.2463 0.2133 0.2028 + 8078TIP3 H143103 4.983 4.425 8.602 -0.1271 0.0166 -2.3970 + 8078TIP3 H243104 4.866 4.505 8.656 1.3806 -0.4294 1.8954 + 8079TIP3 OH243105 6.108 0.385 7.494 -0.1620 -0.5313 0.4785 + 8079TIP3 H143106 6.147 0.386 7.407 0.9366 -2.4091 0.8809 + 8079TIP3 H243107 6.026 0.337 7.482 1.2168 -3.1956 0.8294 + 8080TIP3 OH243108 2.141 0.604 1.590 0.1583 -0.1003 -0.2071 + 8080TIP3 H143109 2.053 0.642 1.594 0.2342 -0.0158 2.2338 + 8080TIP3 H243110 2.140 0.551 1.511 -1.2185 1.9036 -1.6576 + 8081TIP3 OH243111 2.126 6.348 9.758 0.4506 -0.1630 -0.0232 + 8081TIP3 H143112 2.117 6.308 9.845 -0.8602 1.1832 0.5114 + 8081TIP3 H243113 2.214 6.385 9.758 0.0721 0.8215 1.2153 + 8082TIP3 OH243114 5.290 0.984 0.289 -0.2401 -0.2967 -0.0033 + 8082TIP3 H143115 5.209 0.956 0.332 -1.3928 2.3251 -0.2931 + 8082TIP3 H243116 5.357 0.926 0.324 -1.8817 -1.1531 1.8936 + 8083TIP3 OH243117 3.093 2.735 8.752 0.0242 -0.3610 -0.4636 + 8083TIP3 H143118 3.013 2.783 8.772 -0.8477 -2.3496 1.1740 + 8083TIP3 H243119 3.164 2.793 8.782 -0.8051 0.9861 -1.0088 + 8084TIP3 OH243120 4.347 1.499 9.414 -0.0481 -0.3830 -0.5348 + 8084TIP3 H143121 4.291 1.557 9.362 -0.7597 -0.2305 0.3857 + 8084TIP3 H243122 4.287 1.452 9.471 0.7330 -0.4367 0.2713 + 8085TIP3 OH243123 3.995 1.003 9.610 -0.5496 -0.5128 0.2735 + 8085TIP3 H143124 4.085 0.989 9.582 -0.8466 0.0856 -1.0638 + 8085TIP3 H243125 3.993 1.093 9.644 -1.0361 0.2298 -1.5801 + 8086TIP3 OH243126 4.269 1.331 1.418 -0.3281 0.0845 -0.0058 + 8086TIP3 H143127 4.292 1.287 1.500 -1.6356 -0.4189 0.1216 + 8086TIP3 H243128 4.328 1.406 1.413 1.7626 -1.4606 -0.0481 + 8087TIP3 OH243129 6.463 3.324 7.060 -0.2956 0.0925 0.3387 + 8087TIP3 H143130 6.519 3.254 7.028 -0.4731 -0.2581 0.7708 + 8087TIP3 H243131 6.433 3.292 7.146 0.7073 1.2815 1.1677 + 8088TIP3 OH243132 1.695 3.380 0.869 -0.1178 -0.2839 0.0896 + 8088TIP3 H143133 1.668 3.304 0.922 0.4320 0.4002 1.3962 + 8088TIP3 H243134 1.697 3.453 0.931 2.9548 0.0661 -0.2591 + 8089TIP3 OH243135 4.715 0.513 0.269 0.1679 -0.8374 -0.1267 + 8089TIP3 H143136 4.744 0.576 0.204 0.0506 -0.2839 0.3529 + 8089TIP3 H243137 4.627 0.542 0.293 1.1213 0.4703 2.1069 + 8090TIP3 OH243138 1.523 4.234 1.317 -0.2127 -0.2945 0.4585 + 8090TIP3 H143139 1.525 4.138 1.316 -0.2957 -0.2994 0.8400 + 8090TIP3 H243140 1.592 4.259 1.378 0.3260 -0.0914 -0.2214 + 8091TIP3 OH243141 3.189 5.172 0.538 -0.5653 0.3063 -0.2100 + 8091TIP3 H143142 3.122 5.117 0.498 0.0674 -1.0984 0.5494 + 8091TIP3 H243143 3.165 5.176 0.630 0.2625 -0.0490 0.0348 + 8092TIP3 OH243144 3.633 5.225 8.594 0.5619 -0.4063 -0.3185 + 8092TIP3 H143145 3.694 5.299 8.596 1.8593 -1.4631 0.4786 + 8092TIP3 H243146 3.561 5.256 8.538 1.0129 1.4821 0.0541 + 8093TIP3 OH243147 4.460 0.798 1.136 -0.0136 0.0029 -0.0188 + 8093TIP3 H143148 4.460 0.892 1.152 -1.0604 -0.1534 1.0837 + 8093TIP3 H243149 4.377 0.768 1.173 -1.6559 -0.8041 -3.9198 + 8094TIP3 OH243150 2.235 0.712 6.943 -0.2783 -0.4381 0.5338 + 8094TIP3 H143151 2.316 0.685 6.987 -0.5078 0.7631 1.7868 + 8094TIP3 H243152 2.254 0.706 6.850 -0.0282 -3.8977 0.6978 + 8095TIP3 OH243153 1.153 3.764 8.868 -0.1110 0.6875 -0.2918 + 8095TIP3 H143154 1.106 3.750 8.950 -1.7943 3.6947 -0.6193 + 8095TIP3 H243155 1.144 3.681 8.821 0.4819 -0.9645 2.2672 + 8096TIP3 OH243156 6.412 6.501 0.783 -0.1189 -0.2034 0.3785 + 8096TIP3 H143157 6.503 6.473 0.783 -0.3065 -0.8188 -0.3829 + 8096TIP3 H243158 6.415 6.592 0.751 0.5229 0.8822 3.1838 + 8097TIP3 OH243159 6.400 5.523 8.471 -0.0216 0.5935 -0.1040 + 8097TIP3 H143160 6.354 5.592 8.517 -1.9173 -2.0870 2.3511 + 8097TIP3 H243161 6.375 5.535 8.379 -0.6153 2.8427 0.2891 + 8098TIP3 OH243162 5.345 2.369 7.903 0.4454 -0.2771 0.2783 + 8098TIP3 H143163 5.317 2.375 7.994 0.3546 -0.0746 0.2368 + 8098TIP3 H243164 5.269 2.331 7.858 0.8472 -1.3304 0.4570 + 8099TIP3 OH243165 3.696 1.698 9.764 0.2636 0.4398 -0.3458 + 8099TIP3 H143166 3.706 1.707 9.859 1.2966 0.6325 -0.4627 + 8099TIP3 H243167 3.711 1.786 9.730 -0.3723 0.4271 -0.6782 + 8100TIP3 OH243168 4.802 0.641 7.583 0.1938 0.0684 0.7499 + 8100TIP3 H143169 4.771 0.656 7.672 -1.1515 -0.3274 0.3750 + 8100TIP3 H243170 4.887 0.686 7.579 0.3913 -0.1022 2.2840 + 8101TIP3 OH243171 4.110 6.602 9.316 0.0707 0.2828 0.6022 + 8101TIP3 H143172 4.145 6.691 9.321 -0.9286 0.7134 0.2435 + 8101TIP3 H243173 4.116 6.579 9.223 -0.8112 0.4687 0.4879 + 8102TIP3 OH243174 3.342 5.972 7.686 0.1817 0.3641 0.0465 + 8102TIP3 H143175 3.297 6.057 7.685 -1.6269 -0.5425 -0.1077 + 8102TIP3 H243176 3.345 5.946 7.594 1.7347 0.7272 -0.0281 + 8103TIP3 OH243177 5.443 6.067 7.707 0.1673 -0.3326 0.2490 + 8103TIP3 H143178 5.445 6.030 7.619 1.5532 1.4560 -0.5481 + 8103TIP3 H243179 5.377 6.136 7.702 1.0574 0.5423 0.2337 + 8104TIP3 OH243180 3.853 2.510 6.754 0.1633 0.2712 0.2840 + 8104TIP3 H143181 3.941 2.524 6.719 -0.2897 -0.0891 -1.0461 + 8104TIP3 H243182 3.855 2.421 6.789 -0.3641 -0.7480 -2.0815 + 8105TIP3 OH243183 3.822 1.313 9.343 0.7497 -0.3768 -0.3191 + 8105TIP3 H143184 3.777 1.316 9.259 -0.1956 -0.3342 0.1758 + 8105TIP3 H243185 3.799 1.396 9.385 0.1025 -0.9614 0.5297 + 8106TIP3 OH243186 6.296 3.410 8.736 0.2589 0.4361 -0.5002 + 8106TIP3 H143187 6.377 3.456 8.713 0.0049 1.3085 0.2885 + 8106TIP3 H243188 6.248 3.472 8.791 -0.9289 -0.0802 -0.9152 + 8107TIP3 OH243189 3.060 2.494 9.030 0.0088 -0.3507 0.0727 + 8107TIP3 H143190 3.028 2.553 9.098 0.5645 -1.1714 1.0915 + 8107TIP3 H243191 3.025 2.529 8.949 0.2235 1.2939 0.6512 + 8108TIP3 OH243192 6.264 2.800 2.172 -0.0069 0.3788 0.3597 + 8108TIP3 H143193 6.207 2.876 2.161 -1.8875 -0.6946 1.9411 + 8108TIP3 H243194 6.240 2.741 2.100 1.7779 1.3770 -1.1446 + 8109TIP3 OH243195 0.048 4.996 2.103 0.0372 0.0266 0.2762 + 8109TIP3 H143196 0.127 5.005 2.049 -2.3661 0.1620 -3.6682 + 8109TIP3 H243197 0.023 5.085 2.126 -0.2339 0.1925 -0.6188 + 8110TIP3 OH243198 0.320 0.822 0.451 1.0241 -0.2299 -0.0259 + 8110TIP3 H143199 0.327 0.757 0.521 0.3530 -0.3901 -0.1018 + 8110TIP3 H243200 0.411 0.849 0.434 1.1829 -0.0786 1.0053 + 8111TIP3 OH243201 1.264 4.551 7.850 0.0684 0.0470 0.4712 + 8111TIP3 H143202 1.175 4.580 7.831 0.2753 -0.2144 -1.0355 + 8111TIP3 H243203 1.320 4.621 7.818 0.4896 -1.0056 -1.2330 + 8112TIP3 OH243204 2.803 2.644 9.101 0.9139 0.0569 0.0182 + 8112TIP3 H143205 2.768 2.587 9.033 -0.8460 -1.5066 2.0548 + 8112TIP3 H243206 2.783 2.733 9.071 -1.2684 -0.6423 -0.8134 + 8113TIP3 OH243207 2.920 2.166 7.327 0.2468 0.2346 -0.1899 + 8113TIP3 H143208 2.853 2.200 7.267 0.9986 1.1671 -0.5363 + 8113TIP3 H243209 2.947 2.083 7.287 -1.4250 -0.6944 0.5181 + 8114TIP3 OH243210 1.948 3.881 7.077 -0.4992 -0.2091 0.4431 + 8114TIP3 H143211 1.938 3.786 7.087 -2.4707 -0.3617 -2.1369 + 8114TIP3 H243212 1.881 3.906 7.015 1.8620 2.4599 -1.2651 + 8115TIP3 OH243213 2.211 3.059 9.976 0.1559 -0.4005 0.4571 + 8115TIP3 H143214 2.135 3.023 9.931 0.5868 -0.9876 0.1729 + 8115TIP3 H243215 2.208 3.020 10.064 0.0323 -0.2865 0.5027 + 8116TIP3 OH243216 6.686 4.111 1.695 -0.2035 0.8053 0.1308 + 8116TIP3 H143217 6.668 4.108 1.789 -1.9703 0.3195 -0.1874 + 8116TIP3 H243218 6.779 4.133 1.689 -0.2474 1.6745 1.9753 + 8117TIP3 OH243219 0.310 6.212 2.420 0.1604 -0.9454 -0.3587 + 8117TIP3 H143220 0.397 6.177 2.439 0.2849 0.0676 1.0783 + 8117TIP3 H243221 0.265 6.213 2.504 -0.5250 0.4233 -0.7050 + 8118TIP3 OH243222 6.018 3.305 0.573 -0.3939 0.0861 0.2702 + 8118TIP3 H143223 5.967 3.385 0.562 -0.3054 -0.1361 -2.1348 + 8118TIP3 H243224 5.960 3.246 0.621 -0.1770 1.7691 2.8103 + 8119TIP3 OH243225 1.255 4.567 8.322 0.2752 0.2600 -0.0864 + 8119TIP3 H143226 1.236 4.657 8.295 0.4006 -0.0003 -1.0880 + 8119TIP3 H243227 1.222 4.514 8.250 -0.6487 -0.5650 0.9123 + 8120TIP3 OH243228 6.286 0.512 6.944 0.2586 0.5301 0.2898 + 8120TIP3 H143229 6.213 0.470 6.899 1.8995 -2.2911 0.0320 + 8120TIP3 H243230 6.244 0.574 7.005 -2.1568 1.4343 -2.0937 + 8121TIP3 OH243231 0.899 2.381 1.705 0.2036 -0.0829 0.2082 + 8121TIP3 H143232 0.870 2.295 1.676 3.0032 -1.3723 0.8110 + 8121TIP3 H243233 0.903 2.373 1.801 -1.1911 1.3559 0.4169 + 8122TIP3 OH243234 0.313 3.899 1.811 0.0845 0.0317 0.3349 + 8122TIP3 H143235 0.250 3.892 1.739 0.1939 -1.4936 0.3690 + 8122TIP3 H243236 0.381 3.835 1.791 -0.5322 -1.3692 2.4291 + 8123TIP3 OH243237 2.639 2.041 0.183 -0.1767 -0.8164 -0.1643 + 8123TIP3 H143238 2.685 2.016 0.263 -0.8804 0.8504 0.8074 + 8123TIP3 H243239 2.699 2.016 0.113 1.1010 -0.9777 0.9341 + 8124TIP3 OH243240 2.870 2.934 0.435 0.1555 -0.2588 -0.9071 + 8124TIP3 H143241 2.877 2.843 0.461 -1.1540 0.3027 1.6743 + 8124TIP3 H243242 2.944 2.977 0.477 0.2471 0.0357 -1.3567 + 8125TIP3 OH243243 5.975 3.734 1.652 -0.0555 -0.0717 -0.1248 + 8125TIP3 H143244 5.896 3.713 1.603 -0.3038 0.3887 0.0656 + 8125TIP3 H243245 5.974 3.674 1.726 -2.1502 2.2042 1.8848 + 8126TIP3 OH243246 1.329 4.114 2.091 -0.0645 0.0949 -0.1514 + 8126TIP3 H143247 1.309 4.029 2.131 -0.4331 0.1127 -0.2927 + 8126TIP3 H243248 1.340 4.174 2.165 1.0419 -0.2531 -0.0209 + 8127TIP3 OH243249 4.161 0.568 1.849 0.2488 0.1185 0.2999 + 8127TIP3 H143250 4.079 0.610 1.876 -1.0858 0.5509 -3.7386 + 8127TIP3 H243251 4.161 0.484 1.895 -2.2862 0.2600 0.7233 + 8128TIP3 OH243252 3.031 2.340 9.396 -0.3655 0.2826 -0.9520 + 8128TIP3 H143253 3.035 2.310 9.486 -1.3634 -0.7514 -1.2403 + 8128TIP3 H243254 3.089 2.281 9.348 -3.4290 -2.3017 -1.7767 + 8129TIP3 OH243255 0.615 3.757 2.261 0.1232 0.1580 -0.2675 + 8129TIP3 H143256 0.689 3.698 2.275 0.8762 1.4410 1.5226 + 8129TIP3 H243257 0.581 3.775 2.349 -1.0087 1.2400 -0.8883 + 8130TIP3 OH243258 3.863 4.788 7.681 -0.3416 0.2233 -0.0050 + 8130TIP3 H143259 3.782 4.750 7.716 -0.2730 -0.7764 -0.9164 + 8130TIP3 H243260 3.833 4.854 7.619 -0.5047 -1.2609 -1.5703 + 8131TIP3 OH243261 5.672 4.443 1.519 0.4196 0.0477 -0.5850 + 8131TIP3 H143262 5.740 4.376 1.518 0.8071 0.2639 2.2780 + 8131TIP3 H243263 5.652 4.455 1.612 -1.3158 2.2336 -1.1577 + 8132TIP3 OH243264 5.169 3.082 0.701 -0.1626 -0.0757 -0.2391 + 8132TIP3 H143265 5.209 3.002 0.665 1.4404 1.1676 -1.3969 + 8132TIP3 H243266 5.241 3.127 0.745 -1.5301 -0.2682 2.3756 + 8133TIP3 OH243267 1.638 0.412 1.310 -0.0061 0.6151 -0.2746 + 8133TIP3 H143268 1.623 0.357 1.388 -0.0557 1.6340 0.4513 + 8133TIP3 H243269 1.563 0.394 1.253 -0.5905 0.7451 0.4379 + 8134TIP3 OH243270 4.850 3.800 9.981 -0.1811 -0.0971 0.1563 + 8134TIP3 H143271 4.826 3.887 10.011 1.9838 0.3495 0.7261 + 8134TIP3 H243272 4.941 3.789 10.007 0.3577 -1.5808 -2.0450 + 8135TIP3 OH243273 0.159 5.521 1.653 -0.3933 0.3163 0.5510 + 8135TIP3 H143274 0.111 5.485 1.578 -0.1020 0.3074 0.3640 + 8135TIP3 H243275 0.096 5.521 1.725 -0.2422 -1.0783 0.7075 + 8136TIP3 OH243276 4.617 3.303 2.763 0.7238 -0.1600 0.2886 + 8136TIP3 H143277 4.709 3.313 2.785 1.3669 -2.9369 -0.7663 + 8136TIP3 H243278 4.615 3.298 2.668 -0.1945 -2.1307 0.3516 + 8137TIP3 OH243279 3.102 4.733 1.435 -0.0654 0.3750 -0.2463 + 8137TIP3 H143280 3.047 4.655 1.447 0.5700 -0.0939 -0.3122 + 8137TIP3 H243281 3.053 4.787 1.373 0.1519 -0.6576 -1.3771 + 8138TIP3 OH243282 5.344 3.058 8.630 0.5084 0.2856 0.0682 + 8138TIP3 H143283 5.291 3.002 8.686 -0.5211 0.7873 -0.3873 + 8138TIP3 H243284 5.376 2.999 8.561 0.3694 0.0283 0.2207 + 8139TIP3 OH243285 3.353 4.166 9.108 -0.5921 0.4951 -0.2684 + 8139TIP3 H143286 3.305 4.179 9.026 -2.8226 -0.6938 0.7386 + 8139TIP3 H243287 3.304 4.097 9.153 3.5188 -2.7737 -0.1801 + 8140TIP3 OH243288 0.954 6.026 0.023 0.9460 0.1850 0.3856 + 8140TIP3 H143289 0.953 5.930 0.028 -1.1909 0.0599 -0.9874 + 8140TIP3 H243290 0.951 6.055 0.114 -0.3943 -1.1094 0.7956 + 8141TIP3 OH243291 2.508 0.723 1.222 0.0283 -0.5847 -0.1482 + 8141TIP3 H143292 2.436 0.698 1.165 0.4281 0.1300 -1.0014 + 8141TIP3 H243293 2.466 0.765 1.297 -0.4177 1.5588 -1.5140 + 8142TIP3 OH243294 6.652 4.666 7.726 -0.0377 0.3776 0.0006 + 8142TIP3 H143295 6.688 4.685 7.813 -1.1612 2.2290 0.1217 + 8142TIP3 H243296 6.630 4.752 7.690 -1.5591 -0.4784 -1.2442 + 8143TIP3 OH243297 6.406 4.931 9.658 -0.4548 -0.5847 -0.7520 + 8143TIP3 H143298 6.414 5.024 9.680 -1.4009 -0.2396 -1.7417 + 8143TIP3 H243299 6.332 4.900 9.711 0.0733 -0.8748 -0.1682 + 8144TIP3 OH243300 3.659 5.291 7.346 0.1681 0.3306 -0.1818 + 8144TIP3 H143301 3.599 5.330 7.282 -0.1998 -0.8350 -0.5623 + 8144TIP3 H243302 3.745 5.327 7.323 -0.0218 0.2420 -1.0716 + 8145TIP3 OH243303 5.050 4.820 1.884 0.1902 0.2616 -0.2011 + 8145TIP3 H143304 5.047 4.828 1.980 -0.3771 -0.8456 -0.1089 + 8145TIP3 H243305 4.959 4.828 1.856 0.1726 -0.7878 -0.5006 + 8146TIP3 OH243306 4.001 6.442 0.923 -0.6092 0.2293 0.8353 + 8146TIP3 H143307 4.080 6.447 0.977 -0.3153 -0.8510 0.5320 + 8146TIP3 H243308 4.003 6.354 0.886 0.0951 1.4201 -2.2899 + 8147TIP3 OH243309 5.031 1.409 2.676 -0.0237 0.2441 -0.4266 + 8147TIP3 H143310 5.092 1.398 2.749 -0.2036 -0.8491 -0.4255 + 8147TIP3 H243311 5.086 1.435 2.603 0.3397 0.0562 -0.2233 + 8148TIP3 OH243312 0.469 0.787 8.932 0.1520 -0.0333 0.0386 + 8148TIP3 H143313 0.391 0.737 8.956 1.1206 -1.3365 0.6144 + 8148TIP3 H243314 0.442 0.839 8.857 -1.1338 -0.8409 -0.0910 + 8149TIP3 OH243315 3.711 4.248 1.415 -0.6694 -0.1894 0.3485 + 8149TIP3 H143316 3.633 4.206 1.378 -1.3874 1.6820 -0.3666 + 8149TIP3 H243317 3.784 4.212 1.364 -1.5659 1.8138 -2.5794 + 8150TIP3 OH243318 6.017 5.881 0.892 0.3112 0.2607 0.1085 + 8150TIP3 H143319 6.048 5.972 0.892 -0.3473 0.4938 0.1022 + 8150TIP3 H243320 6.043 5.847 0.806 3.3011 -0.5518 1.2265 + 8151TIP3 OH243321 2.487 1.231 0.668 -0.3961 -0.0441 0.0927 + 8151TIP3 H143322 2.495 1.141 0.698 0.8357 0.0036 -0.0608 + 8151TIP3 H243323 2.492 1.284 0.747 -0.5736 -0.0789 0.1280 + 8152TIP3 OH243324 5.937 2.951 9.519 0.2260 -0.0384 0.0721 + 8152TIP3 H143325 6.030 2.925 9.519 0.6774 1.4730 -1.1251 + 8152TIP3 H243326 5.890 2.870 9.540 1.7699 -1.0146 -0.0849 + 8153TIP3 OH243327 0.972 5.935 9.172 -0.3327 -0.1856 -0.3852 + 8153TIP3 H143328 1.033 5.998 9.133 0.9292 -0.4927 1.0207 + 8153TIP3 H243329 1.020 5.853 9.173 -1.5139 -0.9234 -1.0403 + 8154TIP3 OH243330 5.407 1.794 9.977 -0.3397 -0.0830 -0.1864 + 8154TIP3 H143331 5.468 1.742 10.029 -1.2412 -1.8899 -0.8666 + 8154TIP3 H243332 5.324 1.747 9.982 -1.3535 1.5830 -0.4138 + 8155TIP3 OH243333 1.727 4.467 0.811 -0.0346 0.0956 0.3257 + 8155TIP3 H143334 1.804 4.461 0.754 0.0975 -1.3346 0.5965 + 8155TIP3 H243335 1.676 4.388 0.789 -0.2387 -0.2036 1.8079 + 8156TIP3 OH243336 4.778 0.960 7.577 -0.2747 -0.7640 0.2573 + 8156TIP3 H143337 4.757 1.027 7.511 -2.0317 -0.3021 1.2358 + 8156TIP3 H243338 4.866 0.931 7.553 -0.9780 -0.9073 -2.5322 + 8157TIP3 OH243339 3.103 4.448 1.111 0.5618 -0.4699 0.4202 + 8157TIP3 H143340 3.010 4.455 1.134 0.3773 -1.8615 0.2238 + 8157TIP3 H243341 3.146 4.427 1.193 0.9706 1.7763 0.8351 + 8158TIP3 OH243342 2.623 1.233 1.624 0.3547 -0.0911 0.0014 + 8158TIP3 H143343 2.628 1.316 1.577 -0.9153 0.7324 1.2550 + 8158TIP3 H243344 2.539 1.196 1.597 -0.3448 0.3468 1.4970 + 8159TIP3 OH243345 5.830 0.667 7.008 0.1017 -0.5766 -0.3354 + 8159TIP3 H143346 5.799 0.577 6.996 0.2938 -0.9805 1.8172 + 8159TIP3 H243347 5.756 0.721 6.981 -0.6950 -1.4301 0.0767 + 8160TIP3 OH243348 4.864 5.580 7.128 0.5485 0.0272 -0.1845 + 8160TIP3 H143349 4.848 5.490 7.102 0.1086 0.0914 -0.1447 + 8160TIP3 H243350 4.869 5.578 7.223 -0.3032 0.1667 -0.1261 + 8161TIP3 OH243351 2.692 6.562 8.706 -0.4256 -0.1243 -0.1497 + 8161TIP3 H143352 2.759 6.539 8.771 1.8889 1.2833 -1.8851 + 8161TIP3 H243353 2.686 6.658 8.712 -0.2090 0.0229 -1.9279 + 8162TIP3 OH243354 2.930 4.726 2.265 -0.3578 0.1542 -0.9356 + 8162TIP3 H143355 2.992 4.666 2.307 0.7420 1.6360 -0.3997 + 8162TIP3 H243356 2.875 4.668 2.211 0.3614 -1.3915 -0.0925 + 8163TIP3 OH243357 3.310 1.874 1.902 0.2918 0.3095 -0.1929 + 8163TIP3 H143358 3.323 1.906 1.812 -2.0584 -1.7065 -1.3847 + 8163TIP3 H243359 3.398 1.869 1.939 1.1906 2.7839 -1.7610 + 8164TIP3 OH243360 5.631 4.273 9.491 -0.1731 -0.0070 0.0963 + 8164TIP3 H143361 5.717 4.237 9.513 -0.1718 -0.2864 -0.3495 + 8164TIP3 H243362 5.633 4.362 9.526 0.4866 0.1644 -0.3517 + 8165TIP3 OH243363 2.377 2.153 7.793 -0.3223 0.1730 -0.5260 + 8165TIP3 H143364 2.310 2.115 7.737 -1.9185 1.6628 0.2951 + 8165TIP3 H243365 2.329 2.192 7.866 1.5584 -0.1647 0.9913 + 8166TIP3 OH243366 5.450 2.719 0.329 0.2632 -0.4857 -0.5782 + 8166TIP3 H143367 5.500 2.796 0.354 0.2240 -0.6227 -0.0665 + 8166TIP3 H243368 5.383 2.753 0.269 0.7875 -0.2645 -1.0531 + 8167TIP3 OH243369 3.087 4.135 8.928 -0.5241 0.3270 0.1212 + 8167TIP3 H143370 3.081 4.042 8.949 -0.2584 0.1270 -0.6515 + 8167TIP3 H243371 3.066 4.180 9.010 0.5989 -0.4117 0.8305 + 8168TIP3 OH243372 1.982 0.843 9.434 0.1764 -0.2275 0.4395 + 8168TIP3 H143373 1.983 0.807 9.522 2.3489 0.2781 0.6761 + 8168TIP3 H243374 1.917 0.913 9.437 -0.8940 -1.2231 1.1698 + 8169TIP3 OH243375 6.585 0.585 8.166 -0.3687 0.0337 -0.0129 + 8169TIP3 H143376 6.615 0.517 8.106 -1.2096 -0.9688 0.6577 + 8169TIP3 H243377 6.493 0.600 8.140 -0.5286 0.0844 0.5752 + 8170TIP3 OH243378 5.664 2.043 7.456 -0.3678 0.1609 -0.3180 + 8170TIP3 H143379 5.640 1.988 7.382 0.3822 1.8298 -1.8750 + 8170TIP3 H243380 5.701 2.122 7.417 -0.8839 1.5586 1.8068 + 8171TIP3 OH243381 3.363 5.363 8.922 -0.0265 -0.0186 -0.1059 + 8171TIP3 H143382 3.296 5.324 8.867 -1.2764 -0.2237 1.4827 + 8171TIP3 H243383 3.388 5.293 8.983 -2.9775 1.6613 3.4120 + 8172TIP3 OH243384 3.560 5.819 6.398 0.4472 -0.2496 0.1583 + 8172TIP3 H143385 3.501 5.781 6.463 0.2359 -0.6930 -0.2908 + 8172TIP3 H243386 3.611 5.746 6.366 -0.6090 -0.3495 -1.3901 + 8173TIP3 OH243387 2.276 5.808 7.505 -0.3327 -0.0426 -0.2716 + 8173TIP3 H143388 2.311 5.897 7.499 0.5590 -0.3658 0.0628 + 8173TIP3 H243389 2.209 5.804 7.437 1.4190 0.0752 -2.0718 + 8174TIP3 OH243390 6.323 1.133 1.106 -0.1889 0.0380 -0.4697 + 8174TIP3 H143391 6.317 1.225 1.077 -1.0799 0.4325 0.8787 + 8174TIP3 H243392 6.235 1.098 1.092 -0.7862 0.3526 1.9601 + 8175TIP3 OH243393 0.900 2.818 8.940 0.0310 -0.2751 -0.0960 + 8175TIP3 H143394 0.973 2.828 9.000 0.5280 0.7082 -0.8347 + 8175TIP3 H243395 0.935 2.768 8.867 0.1134 0.6217 -0.6787 + 8176TIP3 OH243396 1.252 5.492 1.271 0.2176 -0.4048 0.5146 + 8176TIP3 H143397 1.325 5.430 1.274 0.1095 -0.5348 0.4667 + 8176TIP3 H243398 1.253 5.534 1.357 0.1516 -0.6343 0.6289 + 8177TIP3 OH243399 6.599 4.281 0.937 0.9957 -0.1268 -0.0545 + 8177TIP3 H143400 6.677 4.259 0.885 2.4475 0.4388 1.7509 + 8177TIP3 H243401 6.629 4.274 1.028 -1.2834 -0.5470 0.7196 + 8178TIP3 OH243402 6.314 4.139 9.854 0.9319 -0.4551 -0.1027 + 8178TIP3 H143403 6.383 4.073 9.847 1.9188 0.6256 -0.8213 + 8178TIP3 H243404 6.240 4.102 9.806 1.5354 -0.9629 -0.6470 + 8179TIP3 OH243405 4.019 5.907 8.828 -0.1225 0.4400 0.0360 + 8179TIP3 H143406 3.992 5.951 8.748 0.0777 -1.3505 -1.0730 + 8179TIP3 H243407 4.018 5.814 8.806 2.0077 0.0036 1.4792 + 8180TIP3 OH243408 6.247 2.276 7.331 0.2347 -0.6844 0.0421 + 8180TIP3 H143409 6.155 2.300 7.331 0.0427 -1.1891 -2.0892 + 8180TIP3 H243410 6.291 2.352 7.291 0.6483 -0.7426 0.3817 + 8181TIP3 OH243411 2.294 4.209 8.226 -0.1795 0.3594 -0.1293 + 8181TIP3 H143412 2.371 4.152 8.225 -1.2768 -1.1903 0.5579 + 8181TIP3 H243413 2.304 4.264 8.147 1.6631 0.2940 0.0116 + 8182TIP3 OH243414 2.835 2.547 1.383 0.4082 0.1899 -0.0344 + 8182TIP3 H143415 2.889 2.469 1.395 0.2702 0.3019 1.4742 + 8182TIP3 H243416 2.777 2.548 1.459 -1.0919 0.5902 -1.1244 + 8183TIP3 OH243417 1.838 2.004 7.789 0.3015 -0.4409 -0.1340 + 8183TIP3 H143418 1.908 2.010 7.725 -1.3336 -3.0301 -2.3571 + 8183TIP3 H243419 1.879 1.963 7.865 1.9385 1.4014 0.0682 + 8184TIP3 OH243420 4.891 3.641 2.081 -0.6631 -0.3780 -0.6042 + 8184TIP3 H143421 4.963 3.704 2.076 -1.5670 0.6301 -1.2984 + 8184TIP3 H243422 4.866 3.639 2.173 0.0006 -0.4617 -0.4209 + 8185TIP3 OH243423 2.664 5.502 7.216 -0.2917 0.0955 -0.2578 + 8185TIP3 H143424 2.686 5.594 7.205 0.8073 -0.1655 -0.3608 + 8185TIP3 H243425 2.630 5.475 7.130 -1.4039 0.6011 0.0147 + 8186TIP3 OH243426 5.295 5.624 9.173 0.3592 -0.2150 -0.0423 + 8186TIP3 H143427 5.307 5.611 9.079 -0.2976 0.4862 -0.2404 + 8186TIP3 H243428 5.207 5.662 9.181 -0.0611 -1.3277 0.9591 + 8187TIP3 OH243429 2.966 0.422 1.198 0.0901 -0.0776 -0.7696 + 8187TIP3 H143430 3.037 0.450 1.140 2.0417 -4.0290 -0.6126 + 8187TIP3 H243431 2.913 0.363 1.144 0.4559 -1.8346 0.7295 + 8188TIP3 OH243432 3.740 2.764 6.751 0.2742 -0.2197 -0.2828 + 8188TIP3 H143433 3.763 2.671 6.758 1.6944 -0.0663 -2.2035 + 8188TIP3 H243434 3.657 2.771 6.798 0.6376 -2.2495 0.7946 + 8189TIP3 OH243435 4.911 2.648 9.314 0.3923 0.3354 -0.0723 + 8189TIP3 H143436 4.881 2.608 9.396 0.9750 1.1592 0.5722 + 8189TIP3 H243437 4.973 2.716 9.343 0.0587 1.1200 -1.1609 + 8190TIP3 OH243438 6.102 5.774 2.154 0.1910 -0.5058 -0.6407 + 8190TIP3 H143439 6.094 5.867 2.175 -4.6184 -1.1909 2.0621 + 8190TIP3 H243440 6.137 5.735 2.234 -1.6787 -1.2932 -0.1346 + 8191TIP3 OH243441 4.520 0.382 6.849 -0.5878 0.0435 -0.1216 + 8191TIP3 H143442 4.559 0.401 6.764 -2.4293 -0.4227 -1.1054 + 8191TIP3 H243443 4.575 0.429 6.912 0.4080 0.9317 -1.6131 + 8192TIP3 OH243444 3.247 0.771 2.401 0.2580 0.1998 0.7195 + 8192TIP3 H143445 3.253 0.817 2.318 -0.2259 -1.2361 -0.1487 + 8192TIP3 H243446 3.294 0.689 2.387 -0.5610 -0.4483 1.5720 + 8193TIP3 OH243447 3.588 0.768 8.896 0.5593 0.3118 -0.1618 + 8193TIP3 H143448 3.594 0.672 8.902 -0.1250 0.2471 -0.4496 + 8193TIP3 H243449 3.643 0.800 8.967 1.9600 -0.2712 -0.9370 + 8194TIP3 OH243450 3.488 3.940 9.356 0.1230 0.3011 -0.1941 + 8194TIP3 H143451 3.445 3.862 9.390 0.9401 0.2943 0.8829 + 8194TIP3 H243452 3.474 4.007 9.423 0.2676 0.7941 -0.6485 + 8195TIP3 OH243453 1.696 3.641 8.956 -0.3277 0.8794 0.1459 + 8195TIP3 H143454 1.646 3.561 8.974 0.8776 -0.3416 -1.5214 + 8195TIP3 H243455 1.647 3.686 8.888 -0.3289 0.8562 0.1309 + 8196TIP3 OH243456 5.679 3.876 8.827 -0.8056 -0.2266 0.4678 + 8196TIP3 H143457 5.639 3.796 8.861 0.7167 -1.5512 -0.7314 + 8196TIP3 H243458 5.755 3.890 8.883 -0.3258 -0.3779 -0.1390 + 8197TIP3 OH243459 6.486 2.433 9.714 0.0100 -0.1025 -0.7309 + 8197TIP3 H143460 6.548 2.498 9.746 -0.7207 0.2850 -0.0502 + 8197TIP3 H243461 6.469 2.376 9.789 -1.6234 0.7388 -0.4053 + 8198TIP3 OH243462 3.763 5.058 1.139 -0.5261 -0.6415 0.4213 + 8198TIP3 H143463 3.792 5.105 1.061 0.6469 -1.1238 0.5392 + 8198TIP3 H243464 3.730 5.127 1.197 -1.2565 -0.2616 -0.4207 + 8199TIP3 OH243465 4.435 3.041 3.061 0.0889 0.1447 0.1926 + 8199TIP3 H143466 4.411 3.129 3.091 2.7568 0.9712 0.1252 + 8199TIP3 H243467 4.352 2.994 3.059 -1.2057 2.1506 1.8692 + 8200TIP3 OH243468 1.920 4.255 1.010 -0.7738 0.2081 -0.3209 + 8200TIP3 H143469 1.868 4.178 0.985 0.5580 -0.5752 -0.8235 + 8200TIP3 H243470 1.873 4.293 1.084 -1.4958 -1.0717 -0.0839 + 8201TIP3 OH243471 6.663 3.192 2.012 0.2051 -0.4130 0.7667 + 8201TIP3 H143472 6.597 3.184 1.943 -0.6154 -0.1579 1.5125 + 8201TIP3 H243473 6.631 3.136 2.083 1.5004 -1.3850 0.6155 + 8202TIP3 OH243474 2.980 5.698 0.697 0.2232 0.1495 -0.0396 + 8202TIP3 H143475 2.932 5.780 0.707 0.3659 0.2767 -0.3627 + 8202TIP3 H243476 2.928 5.646 0.636 0.7612 0.5078 -0.8224 + 8203TIP3 OH243477 6.217 3.942 1.907 -0.7697 -0.1847 -0.1731 + 8203TIP3 H143478 6.135 3.992 1.903 -0.9403 -0.5256 -1.2822 + 8203TIP3 H243479 6.285 4.007 1.889 -1.0773 -0.5017 -2.9092 + 8204TIP3 OH243480 5.252 3.518 2.191 0.1881 0.0137 -0.1008 + 8204TIP3 H143481 5.231 3.550 2.104 0.4709 0.6734 0.0676 + 8204TIP3 H243482 5.175 3.542 2.244 -0.1331 -0.6945 -0.2398 + 8205TIP3 OH243483 2.070 5.996 0.446 -0.2691 0.3489 0.7278 + 8205TIP3 H143484 2.021 6.071 0.480 -0.4415 -0.1074 1.5123 + 8205TIP3 H243485 2.142 6.035 0.395 -0.9177 1.0291 0.3097 + 8206TIP3 OH243486 6.580 3.281 7.688 -0.0426 0.0458 -0.1934 + 8206TIP3 H143487 6.528 3.361 7.678 0.8733 0.4573 -2.0594 + 8206TIP3 H243488 6.668 3.306 7.661 0.2426 -1.6186 -0.8963 + 8207TIP3 OH243489 0.672 5.379 7.924 0.0343 0.9566 -0.2818 + 8207TIP3 H143490 0.694 5.336 7.841 0.9204 -0.5407 0.6931 + 8207TIP3 H243491 0.730 5.456 7.927 3.6293 -1.5597 1.0778 + 8208TIP3 OH243492 4.595 1.268 1.697 0.2579 0.0971 -0.1641 + 8208TIP3 H143493 4.616 1.301 1.784 0.6885 1.4928 -0.7667 + 8208TIP3 H243494 4.681 1.251 1.656 0.0934 0.6538 -0.7514 + 8209TIP3 OH243495 1.863 1.422 7.492 -0.0415 0.3789 0.0535 + 8209TIP3 H143496 1.948 1.389 7.462 -0.6508 -1.3916 0.1249 + 8209TIP3 H243497 1.802 1.394 7.424 -0.6084 1.4213 0.1209 + 8210TIP3 OH243498 2.573 4.324 9.378 -0.2256 -0.2104 0.2312 + 8210TIP3 H143499 2.581 4.265 9.453 0.9424 1.8713 1.8493 + 8210TIP3 H243500 2.638 4.292 9.315 -0.1131 -1.0661 0.7688 + 8211TIP3 OH243501 3.157 3.500 0.443 0.8628 0.2106 -0.4788 + 8211TIP3 H143502 3.098 3.433 0.408 1.5631 -0.3110 -0.6838 + 8211TIP3 H243503 3.229 3.451 0.484 0.9823 0.8295 0.0845 + 8212TIP3 OH243504 2.986 3.380 1.838 0.2254 -0.2768 -0.3392 + 8212TIP3 H143505 3.010 3.382 1.930 -1.0220 -1.5951 0.0634 + 8212TIP3 H243506 3.021 3.298 1.805 -0.8678 -0.6836 -0.5510 + 8213TIP3 OH243507 2.293 4.872 8.903 -0.0528 -0.1690 -0.0478 + 8213TIP3 H143508 2.303 4.919 8.986 -0.9975 0.7291 -0.4206 + 8213TIP3 H243509 2.270 4.940 8.840 -2.0783 -1.2001 -0.4856 + 8214TIP3 OH243510 2.554 3.603 9.749 -0.4181 0.0775 -0.5055 + 8214TIP3 H143511 2.554 3.508 9.739 -2.7229 -0.0270 -0.2733 + 8214TIP3 H243512 2.476 3.632 9.700 -1.5260 1.4720 1.8778 + 8215TIP3 OH243513 5.674 5.290 1.948 -0.5189 0.4444 0.7484 + 8215TIP3 H143514 5.707 5.201 1.961 -0.8871 0.0747 -0.6863 + 8215TIP3 H243515 5.677 5.329 2.035 2.3093 -0.0177 0.9485 + 8216TIP3 OH243516 3.093 5.302 8.818 -0.1880 0.1900 0.6525 + 8216TIP3 H143517 2.998 5.314 8.825 -0.1692 0.7132 0.0737 + 8216TIP3 H243518 3.105 5.207 8.819 -0.7429 0.1133 0.4387 + 8217TIP3 OH243519 5.048 3.848 9.723 -0.1749 0.0543 0.3246 + 8217TIP3 H143520 5.086 3.789 9.658 -0.1239 2.8555 -2.3941 + 8217TIP3 H243521 4.954 3.848 9.703 -0.6779 -1.3543 2.3545 + 8218TIP3 OH243522 3.998 1.669 1.191 -0.5298 0.3186 0.1849 + 8218TIP3 H143523 3.931 1.734 1.211 0.5052 2.3907 -2.4642 + 8218TIP3 H243524 4.081 1.716 1.200 0.2817 -0.6834 -1.5366 + 8219TIP3 OH243525 1.157 4.458 0.278 -0.4188 -0.0506 0.4971 + 8219TIP3 H143526 1.118 4.405 0.347 1.8967 -0.0095 1.9441 + 8219TIP3 H243527 1.135 4.548 0.302 0.4802 -0.0287 1.2845 + 8220TIP3 OH243528 6.479 4.206 0.292 -0.1089 0.4622 0.2780 + 8220TIP3 H143529 6.535 4.135 0.323 3.2404 1.8703 -1.9348 + 8220TIP3 H243530 6.494 4.277 0.354 1.0433 1.0181 -0.6167 + 8221TIP3 OH243531 3.649 1.300 9.131 0.0652 -1.1259 -0.0746 + 8221TIP3 H143532 3.667 1.345 9.049 0.5875 -2.8447 -0.9553 + 8221TIP3 H243533 3.568 1.251 9.115 -0.6347 -0.3510 0.9395 + 8222TIP3 OH243534 5.626 4.752 1.257 0.1842 -0.4871 0.1782 + 8222TIP3 H143535 5.708 4.779 1.299 1.0971 -1.2258 -1.0725 + 8222TIP3 H243536 5.559 4.771 1.323 1.3359 0.2074 1.2068 + 8223TIP3 OH243537 1.205 3.949 0.483 0.0093 0.3560 -0.1148 + 8223TIP3 H143538 1.225 3.987 0.397 1.2768 2.4136 1.0033 + 8223TIP3 H243539 1.141 4.009 0.521 -1.8198 -1.4305 -0.1983 + 8224TIP3 OH243540 1.189 2.213 1.995 0.1448 -0.5415 0.7664 + 8224TIP3 H143541 1.198 2.207 1.900 2.4842 1.2293 0.7759 + 8224TIP3 H243542 1.119 2.277 2.009 1.2003 0.7978 0.1441 + 8225TIP3 OH243543 2.358 1.113 6.922 0.3401 0.5704 -0.0330 + 8225TIP3 H143544 2.415 1.163 6.864 0.6788 -1.7131 -1.8044 + 8225TIP3 H243545 2.278 1.098 6.871 0.3117 -0.7724 0.3505 + 8226TIP3 OH243546 3.606 5.228 9.895 0.2999 0.0558 -0.3630 + 8226TIP3 H143547 3.625 5.205 9.986 -2.2556 -0.5906 0.0786 + 8226TIP3 H243548 3.546 5.160 9.865 0.4164 0.7399 -2.2826 + 8227TIP3 OH243549 4.640 0.925 2.078 -0.0429 -0.0991 0.0320 + 8227TIP3 H143550 4.711 0.976 2.038 -1.4048 1.7811 -0.1412 + 8227TIP3 H243551 4.582 0.991 2.116 -0.4967 -1.6767 2.3043 + 8228TIP3 OH243552 4.004 1.587 0.328 -0.0701 -0.1816 0.2955 + 8228TIP3 H143553 3.970 1.644 0.397 1.0026 -1.1028 1.6327 + 8228TIP3 H243554 3.998 1.499 0.364 -2.3129 -1.0998 -1.9697 + 8229TIP3 OH243555 5.537 0.359 7.802 -0.7622 0.3515 -0.4007 + 8229TIP3 H143556 5.560 0.449 7.823 1.4409 0.3959 -2.5385 + 8229TIP3 H243557 5.606 0.307 7.844 -1.9908 -0.3795 0.7808 + 8230TIP3 OH243558 3.546 5.863 3.320 0.0091 -0.3587 -0.5889 + 8230TIP3 H143559 3.639 5.841 3.309 0.3136 0.7943 -0.4337 + 8230TIP3 H243560 3.535 5.945 3.273 -0.4063 0.6570 1.1862 + 8231TIP3 OH243561 6.220 5.770 1.712 -0.5362 0.3719 -0.1459 + 8231TIP3 H143562 6.137 5.786 1.756 0.7246 1.8258 1.8836 + 8231TIP3 H243563 6.239 5.851 1.665 0.3676 0.6116 0.5849 + 8232TIP3 OH243564 3.643 3.435 7.465 0.3845 0.1618 -0.2144 + 8232TIP3 H143565 3.678 3.381 7.536 2.0995 -1.4062 -2.1456 + 8232TIP3 H243566 3.694 3.516 7.470 -0.5796 0.7261 1.2373 + 8233TIP3 OH243567 2.664 5.237 9.910 0.5353 0.4010 0.1840 + 8233TIP3 H143568 2.651 5.171 9.978 -1.0537 -0.1381 -0.5943 + 8233TIP3 H243569 2.639 5.319 9.952 -2.4933 -0.1827 -0.2603 + 8234TIP3 OH243570 1.504 6.129 8.134 -0.2081 0.2452 -0.3646 + 8234TIP3 H143571 1.555 6.208 8.116 0.5838 -0.3711 -0.8898 + 8234TIP3 H243572 1.427 6.160 8.182 1.3660 1.0568 1.8117 + 8235TIP3 OH243573 5.184 4.254 7.348 0.1653 0.5260 0.2401 + 8235TIP3 H143574 5.121 4.244 7.277 -0.5763 -0.8752 1.0492 + 8235TIP3 H243575 5.138 4.307 7.414 0.3311 0.6467 0.2592 + 8236TIP3 OH243576 3.777 0.284 9.762 -0.1548 0.0986 -0.0175 + 8236TIP3 H143577 3.747 0.194 9.774 2.8523 -1.3826 -2.2496 + 8236TIP3 H243578 3.728 0.317 9.687 -1.5056 0.5303 1.0107 + 8237TIP3 OH243579 0.809 4.595 1.294 -0.4128 -0.1693 -0.0898 + 8237TIP3 H143580 0.733 4.571 1.348 -1.7664 0.8648 -1.4409 + 8237TIP3 H243581 0.771 4.633 1.215 1.5359 0.3166 -0.8520 + 8238TIP3 OH243582 1.393 4.750 7.731 -0.1587 -0.8581 0.7193 + 8238TIP3 H143583 1.336 4.750 7.654 0.0060 0.4914 0.5743 + 8238TIP3 H243584 1.394 4.841 7.761 3.1451 -0.4630 -0.2101 + 8239TIP3 OH243585 2.856 0.105 1.942 -0.1227 -0.0638 -0.4510 + 8239TIP3 H143586 2.911 0.046 1.992 -0.6897 -0.6424 -0.4872 + 8239TIP3 H243587 2.818 0.165 2.007 -1.3213 -1.1803 -0.0715 + 8240TIP3 OH243588 5.382 4.118 7.660 -0.3542 -0.4523 -0.0228 + 8240TIP3 H143589 5.287 4.115 7.649 -0.3653 -0.4551 0.0689 + 8240TIP3 H243590 5.397 4.191 7.720 -0.3740 -1.0250 0.7044 + 8241TIP3 OH243591 3.866 2.391 7.692 -0.3492 0.0149 0.2356 + 8241TIP3 H143592 3.880 2.313 7.745 0.2691 0.3879 0.6395 + 8241TIP3 H243593 3.841 2.358 7.605 -4.1913 -0.6148 1.4043 + 8242TIP3 OH243594 4.937 5.808 0.386 -0.3705 0.0796 0.3107 + 8242TIP3 H143595 4.910 5.870 0.454 0.7430 -0.7056 1.5180 + 8242TIP3 H243596 4.873 5.738 0.391 -1.2681 0.8135 -0.6262 + 8243TIP3 OH243597 2.709 5.340 7.987 -0.2551 -0.1016 -0.1677 + 8243TIP3 H143598 2.757 5.353 7.905 1.6146 -1.5710 0.6164 + 8243TIP3 H243599 2.639 5.280 7.963 -1.5115 1.6932 -1.2345 + 8244TIP3 OH243600 4.787 6.262 0.634 0.2463 0.6565 0.3296 + 8244TIP3 H143601 4.822 6.335 0.583 -0.6300 1.2901 0.6053 + 8244TIP3 H243602 4.803 6.287 0.725 -1.6288 1.3806 0.5068 + 8245TIP3 OH243603 2.045 0.459 8.443 -0.3275 -0.2543 -1.1543 + 8245TIP3 H143604 2.098 0.389 8.407 -0.8450 -0.8107 -0.8557 + 8245TIP3 H243605 1.956 0.422 8.447 -0.6222 0.4411 -1.0715 + 8246TIP3 OH243606 4.244 2.922 8.566 0.4966 0.3919 0.8463 + 8246TIP3 H143607 4.323 2.915 8.512 0.2349 -0.9221 0.6073 + 8246TIP3 H243608 4.275 2.962 8.647 1.1520 1.1350 0.2458 + 8247TIP3 OH243609 4.779 3.102 9.804 -0.3492 -0.0805 -0.1657 + 8247TIP3 H143610 4.843 3.047 9.759 -0.0471 1.0601 -1.1903 + 8247TIP3 H243611 4.738 3.044 9.868 -0.1115 -1.5080 -1.2540 + 8248TIP3 OH243612 6.485 6.279 8.994 -0.0363 0.1567 -0.2372 + 8248TIP3 H143613 6.437 6.203 8.960 -1.3530 0.7474 0.2515 + 8248TIP3 H243614 6.446 6.296 9.080 1.3105 0.4358 0.3426 + 8249TIP3 OH243615 1.926 2.681 2.263 -0.0809 -0.3142 0.0310 + 8249TIP3 H143616 1.871 2.733 2.321 1.0381 0.1869 0.6803 + 8249TIP3 H243617 1.922 2.727 2.178 0.3466 0.4521 0.4136 + 8250TIP3 OH243618 6.546 6.214 2.785 -0.0999 -0.1732 -0.0913 + 8250TIP3 H143619 6.584 6.289 2.832 1.0854 -0.4753 -0.5481 + 8250TIP3 H243620 6.452 6.235 2.780 0.2192 1.3535 -0.3219 + 8251TIP3 OH243621 5.394 5.412 1.915 0.4666 -0.5372 -0.5723 + 8251TIP3 H143622 5.316 5.462 1.939 0.0886 -1.7218 0.7690 + 8251TIP3 H243623 5.456 5.478 1.882 -0.4881 0.6275 -0.0835 + 8252TIP3 OH243624 0.483 1.540 9.020 0.0074 0.2784 -0.4743 + 8252TIP3 H143625 0.482 1.456 8.974 0.7770 -0.2584 0.4566 + 8252TIP3 H243626 0.393 1.572 9.013 -0.1036 -0.2289 -1.5396 + 8253TIP3 OH243627 4.312 1.970 0.196 -0.6589 -0.3597 -0.1560 + 8253TIP3 H143628 4.331 2.037 0.262 -0.6088 -0.8219 0.3098 + 8253TIP3 H243629 4.388 1.971 0.138 -0.6661 -0.0047 -0.1632 + 8254TIP3 OH243630 6.210 5.645 8.023 -0.1144 -0.3158 -0.3025 + 8254TIP3 H143631 6.257 5.728 8.033 -0.4466 -0.1171 -0.3697 + 8254TIP3 H243632 6.220 5.623 7.930 -1.3992 0.4901 -0.6616 + 8255TIP3 OH243633 6.208 6.421 1.241 0.4338 0.4697 0.3942 + 8255TIP3 H143634 6.161 6.348 1.201 3.1573 -0.6547 -1.0364 + 8255TIP3 H243635 6.187 6.414 1.334 0.3649 -2.0506 0.2820 + 8256TIP3 OH243636 2.338 0.382 0.626 -0.1173 -0.0236 -0.1623 + 8256TIP3 H143637 2.392 0.416 0.697 -0.4220 -0.1229 0.1146 + 8256TIP3 H243638 2.288 0.311 0.666 1.5114 -1.7599 -1.0191 + 8257TIP3 OH243639 0.271 2.254 1.630 0.3755 -0.1298 -0.1039 + 8257TIP3 H143640 0.298 2.308 1.704 -1.8784 -1.1805 1.6332 + 8257TIP3 H243641 0.237 2.316 1.566 1.9626 0.7816 -0.0937 + 8258TIP3 OH243642 3.824 6.080 1.401 -0.3902 0.7225 0.2331 + 8258TIP3 H143643 3.801 6.016 1.468 -1.2937 0.6857 -0.1012 + 8258TIP3 H243644 3.878 6.144 1.447 0.6375 -0.3376 0.5396 + 8259TIP3 OH243645 0.153 5.706 6.973 0.4729 0.2405 0.1773 + 8259TIP3 H143646 0.173 5.785 7.024 -0.1634 -1.5942 3.5999 + 8259TIP3 H243647 0.062 5.718 6.946 0.0765 0.3510 1.4803 + 8260TIP3 OH243648 5.909 6.018 0.530 0.2051 0.4452 -0.1428 + 8260TIP3 H143649 5.821 6.011 0.567 -0.3812 0.4480 -1.4993 + 8260TIP3 H243650 5.945 6.098 0.570 -0.2243 0.2074 0.7585 + 8261TIP3 OH243651 2.636 0.002 2.646 -0.5906 0.3388 0.5133 + 8261TIP3 H143652 2.704 0.055 2.605 -1.3169 1.2818 0.5002 + 8261TIP3 H243653 2.640 0.027 2.739 0.3755 -1.0451 0.8693 + 8262TIP3 OH243654 2.142 6.301 1.258 0.3593 -0.3971 0.1545 + 8262TIP3 H143655 2.222 6.257 1.283 0.3340 -1.8564 -2.0776 + 8262TIP3 H243656 2.076 6.269 1.320 1.3931 0.7991 1.9892 + 8263TIP3 OH243657 5.156 5.807 2.901 0.1536 0.0662 0.1808 + 8263TIP3 H143658 5.123 5.842 2.984 -0.1503 -0.2305 0.1846 + 8263TIP3 H243659 5.241 5.768 2.923 -0.2858 -0.7185 0.5085 + 8264TIP3 OH243660 5.930 0.524 0.856 -0.3933 0.2071 -0.2260 + 8264TIP3 H143661 5.949 0.483 0.772 -0.1710 1.9903 -1.0960 + 8264TIP3 H243662 5.979 0.472 0.920 1.5209 0.2974 -1.5281 + 8265TIP3 OH243663 1.865 2.291 3.124 -0.2654 -0.4027 -0.5173 + 8265TIP3 H143664 1.789 2.271 3.069 -0.2446 -2.7764 0.2346 + 8265TIP3 H243665 1.939 2.254 3.076 0.1762 0.2308 -0.3343 + 8266TIP3 OH243666 6.563 2.973 1.573 0.1212 -0.0201 -0.2537 + 8266TIP3 H143667 6.583 2.882 1.598 0.1923 -0.1124 -0.6348 + 8266TIP3 H243668 6.480 2.967 1.526 0.5767 -0.0188 -1.0815 + 8267TIP3 OH243669 2.295 2.209 2.812 -0.2987 0.1557 0.3604 + 8267TIP3 H143670 2.295 2.114 2.802 -0.0708 0.2499 -0.7120 + 8267TIP3 H243671 2.277 2.224 2.905 -2.8596 -0.8647 0.0850 + 8268TIP3 OH243672 6.231 2.637 1.547 -0.1471 -0.1087 0.1522 + 8268TIP3 H143673 6.184 2.679 1.619 0.6037 -1.3296 1.4129 + 8268TIP3 H243674 6.164 2.586 1.501 -0.2246 -1.3663 1.5801 + 8269TIP3 OH243675 5.268 2.611 1.185 -0.4778 -0.2048 -0.1384 + 8269TIP3 H143676 5.182 2.583 1.215 -0.6928 -1.6163 -1.8953 + 8269TIP3 H243677 5.327 2.589 1.257 -1.2339 -1.5822 0.1007 + 8270TIP3 OH243678 4.902 1.794 0.412 0.6021 0.1179 0.0020 + 8270TIP3 H143679 4.994 1.813 0.398 0.3096 0.6485 -1.3542 + 8270TIP3 H243680 4.901 1.705 0.447 1.6342 0.2630 0.4394 + 8271TIP3 OH243681 4.278 5.137 8.709 0.5105 0.0628 -0.4131 + 8271TIP3 H143682 4.300 5.045 8.720 -0.0122 0.2706 3.9001 + 8271TIP3 H243683 4.307 5.180 8.789 0.8363 3.7599 -2.2616 + 8272TIP3 OH243684 3.158 0.169 0.391 -0.5459 -0.5812 0.2881 + 8272TIP3 H143685 3.095 0.102 0.364 -1.0816 -0.0544 0.2189 + 8272TIP3 H243686 3.106 0.235 0.436 0.1034 -0.6151 1.1073 + 8273TIP3 OH243687 1.289 1.840 7.435 0.2187 -0.2195 0.2669 + 8273TIP3 H143688 1.227 1.871 7.370 0.8292 -0.9181 -0.6626 + 8273TIP3 H243689 1.375 1.860 7.398 0.6985 3.3330 2.7216 + 8274TIP3 OH243690 4.203 2.665 7.291 0.6420 -0.0257 0.1755 + 8274TIP3 H143691 4.132 2.729 7.296 -1.2526 -1.8883 -1.3117 + 8274TIP3 H243692 4.201 2.633 7.201 2.5002 -1.1349 0.4672 + 8275TIP3 OH243693 4.116 2.631 7.989 0.4911 0.4710 -0.0245 + 8275TIP3 H143694 4.180 2.561 8.004 -0.6697 -0.6074 0.0434 + 8275TIP3 H243695 4.102 2.669 8.076 -0.9150 -1.0762 0.4892 + 8276TIP3 OH243696 5.160 1.039 2.595 -0.6677 -0.0116 -0.2266 + 8276TIP3 H143697 5.121 1.003 2.516 0.3732 -0.3575 -0.5994 + 8276TIP3 H243698 5.254 1.042 2.577 -0.3498 -0.5501 1.1587 + 8277TIP3 OH243699 4.154 5.962 7.996 0.0126 -0.2783 0.6541 + 8277TIP3 H143700 4.206 5.909 8.057 -0.5239 0.3464 1.6693 + 8277TIP3 H243701 4.214 5.978 7.923 0.9335 -0.3725 1.3663 + 8278TIP3 OH243702 3.419 1.341 1.934 -0.2633 -0.7592 -0.3898 + 8278TIP3 H143703 3.370 1.412 1.893 1.2162 -0.9138 -2.5723 + 8278TIP3 H243704 3.473 1.305 1.864 1.7715 -1.6283 1.5079 + 8279TIP3 OH243705 2.354 1.925 8.221 -0.5023 -0.0116 0.2431 + 8279TIP3 H143706 2.375 2.018 8.212 0.4025 -0.2100 0.2438 + 8279TIP3 H243707 2.342 1.894 8.131 1.3235 -0.3623 0.0945 + 8280TIP3 OH243708 2.571 4.448 1.819 -0.3048 -0.4693 -0.8517 + 8280TIP3 H143709 2.573 4.410 1.907 -1.0063 -2.2155 -1.5581 + 8280TIP3 H243710 2.584 4.542 1.834 2.0255 -0.9696 0.9237 + 8281TIP3 OH243711 4.145 1.054 3.101 0.4829 0.0587 -0.1441 + 8281TIP3 H143712 4.209 1.082 3.166 -1.0170 3.7752 -0.0470 + 8281TIP3 H243713 4.152 1.119 3.031 -2.4115 0.0276 -0.5842 + 8282TIP3 OH243714 2.945 4.905 0.703 -0.4647 -0.1291 -0.3281 + 8282TIP3 H143715 2.908 4.992 0.717 -2.0106 -0.4960 -1.8820 + 8282TIP3 H243716 2.946 4.894 0.608 3.6067 -0.2039 -0.4566 + 8283TIP3 OH243717 4.575 2.209 2.682 -0.2995 -0.2869 -0.6626 + 8283TIP3 H143718 4.551 2.262 2.758 -0.8284 0.4226 -1.3096 + 8283TIP3 H243719 4.515 2.135 2.685 -0.9469 0.2204 -0.9058 + 8284TIP3 OH243720 0.109 4.183 7.969 -0.0222 0.4672 0.0743 + 8284TIP3 H143721 0.090 4.226 8.052 -0.8455 0.8776 -0.3164 + 8284TIP3 H243722 0.036 4.206 7.912 0.1093 -0.4873 -0.5135 + 8285TIP3 OH243723 3.914 0.505 8.014 -0.1027 -0.1221 -0.4027 + 8285TIP3 H143724 3.888 0.579 7.958 0.0362 0.6809 0.5686 + 8285TIP3 H243725 3.847 0.439 7.999 -1.3778 0.9763 0.2219 + 8286TIP3 OH243726 4.562 1.409 1.162 0.4927 -0.4908 -0.5320 + 8286TIP3 H143727 4.569 1.357 1.082 0.8613 1.0097 -1.5103 + 8286TIP3 H243728 4.473 1.446 1.159 0.2369 -1.0263 0.1508 + 8287TIP3 OH243729 4.869 4.442 7.839 0.5226 -0.2078 -0.5394 + 8287TIP3 H143730 4.809 4.370 7.820 1.2345 -1.0902 0.4119 + 8287TIP3 H243731 4.815 4.520 7.835 -0.9110 -1.0476 1.1408 + 8288TIP3 OH243732 2.814 2.043 1.654 0.3546 0.4313 0.0009 + 8288TIP3 H143733 2.835 2.007 1.740 1.0384 0.5256 -0.1235 + 8288TIP3 H243734 2.737 2.097 1.669 1.4870 1.8724 0.9113 + 8289TIP3 OH243735 1.922 2.432 8.584 -0.9713 0.2085 -0.2787 + 8289TIP3 H143736 1.999 2.376 8.571 -1.3491 -0.4361 0.2316 + 8289TIP3 H243737 1.850 2.371 8.599 -1.6818 0.7933 -1.2037 + 8290TIP3 OH243738 2.741 6.470 9.683 0.0372 0.0909 -0.5625 + 8290TIP3 H143739 2.685 6.525 9.627 1.5850 0.6215 -1.6332 + 8290TIP3 H243740 2.828 6.479 9.646 1.3399 1.1621 2.4446 + 8291TIP3 OH243741 4.407 1.507 7.311 -0.0530 -0.0479 -0.5645 + 8291TIP3 H143742 4.486 1.543 7.271 1.0684 -0.4203 1.1610 + 8291TIP3 H243743 4.345 1.579 7.310 1.3919 1.3119 0.8156 + 8292TIP3 OH243744 3.395 4.936 1.450 -0.1580 -0.2145 -0.1344 + 8292TIP3 H143745 3.397 4.870 1.519 -1.8302 -0.5171 -0.3481 + 8292TIP3 H243746 3.487 4.946 1.424 0.5494 0.0816 2.2574 + 8293TIP3 OH243747 3.766 3.671 7.288 0.8565 0.4919 -0.6299 + 8293TIP3 H143748 3.810 3.692 7.370 1.2999 -1.4634 -0.3354 + 8293TIP3 H243749 3.798 3.737 7.226 1.0857 1.5294 0.5641 + 8294TIP3 OH243750 0.693 3.621 8.033 0.2450 -0.2856 0.1889 + 8294TIP3 H143751 0.630 3.550 8.024 -0.2813 -0.0635 1.8641 + 8294TIP3 H243752 0.747 3.597 8.108 0.9856 0.4054 -0.1023 + 8295TIP3 OH243753 5.582 1.825 8.010 0.3117 -0.5918 0.6107 + 8295TIP3 H143754 5.665 1.822 8.058 0.3663 1.1114 0.6727 + 8295TIP3 H243755 5.585 1.907 7.961 -1.8901 0.2162 1.6748 + 8296TIP3 OH243756 3.881 0.027 9.609 0.4219 -0.1212 -0.6435 + 8296TIP3 H143757 3.862 0.098 9.548 0.3551 1.7927 1.4579 + 8296TIP3 H243758 3.820 0.041 9.682 -0.4568 -3.1261 -0.6590 + 8297TIP3 OH243759 3.201 1.629 1.260 -0.0077 0.0364 -0.2344 + 8297TIP3 H143760 3.296 1.613 1.258 0.1828 1.0750 -2.3871 + 8297TIP3 H243761 3.192 1.715 1.302 0.1125 0.4065 -0.9487 + 8298TIP3 OH243762 5.907 4.274 9.944 -0.2133 -0.4688 -0.4603 + 8298TIP3 H143763 5.919 4.367 9.929 -0.6289 -0.6585 -2.2153 + 8298TIP3 H243764 5.815 4.265 9.969 0.4341 -0.1748 2.4070 + 8299TIP3 OH243765 5.238 4.272 1.453 0.7770 0.2856 0.5852 + 8299TIP3 H143766 5.144 4.288 1.459 1.0963 2.9370 -0.3683 + 8299TIP3 H243767 5.278 4.357 1.468 3.0812 -0.8341 1.2674 + 8300TIP3 OH243768 6.637 3.415 0.906 0.1701 0.0253 0.6769 + 8300TIP3 H143769 6.558 3.402 0.960 0.7893 0.1653 1.6377 + 8300TIP3 H243770 6.703 3.358 0.946 0.3194 -0.7996 -0.6822 + 8301TIP3 OH243771 0.064 3.817 1.693 0.0482 0.0505 -0.2952 + 8301TIP3 H143772 0.003 3.822 1.766 -0.6938 1.6348 -0.9822 + 8301TIP3 H243773 0.025 3.755 1.632 0.2825 -0.6769 0.2820 + 8302TIP3 OH243774 4.878 3.562 0.341 -0.2819 0.5389 0.3670 + 8302TIP3 H143775 4.822 3.548 0.264 -0.1643 0.1101 0.3553 + 8302TIP3 H243776 4.834 3.632 0.390 -0.6821 0.3978 0.2187 + 8303TIP3 OH243777 5.807 0.784 7.868 0.0446 -0.1192 0.5486 + 8303TIP3 H143778 5.751 0.843 7.919 0.4378 0.3040 0.5021 + 8303TIP3 H243779 5.772 0.697 7.884 -2.0603 0.2966 -1.2506 + 8304TIP3 OH243780 4.872 4.976 0.992 -0.8585 -0.0303 0.7244 + 8304TIP3 H143781 4.910 5.021 0.916 0.1555 -0.7787 0.7636 + 8304TIP3 H243782 4.796 4.930 0.957 -0.0263 -0.9064 -0.0097 + 8305TIP3 OH243783 5.918 5.505 1.695 0.0696 -0.4373 0.1178 + 8305TIP3 H143784 5.942 5.553 1.774 1.0101 -1.5726 0.5430 + 8305TIP3 H243785 5.876 5.571 1.639 -1.2814 0.2244 1.8307 + 8306TIP3 OH243786 5.949 1.138 1.933 0.7137 -0.0088 -0.3788 + 8306TIP3 H143787 6.022 1.190 1.965 0.9265 -1.2587 1.2806 + 8306TIP3 H243788 5.871 1.184 1.963 0.8854 -0.2357 0.4217 + 8307TIP3 OH243789 4.791 5.633 0.742 0.3284 -0.7462 -0.5660 + 8307TIP3 H143790 4.796 5.698 0.813 -3.2332 0.3555 -1.1482 + 8307TIP3 H243791 4.805 5.549 0.786 1.1162 0.1093 0.9002 + 8308TIP3 OH243792 3.395 1.457 8.321 -0.2197 0.6690 1.0113 + 8308TIP3 H143793 3.477 1.408 8.316 -0.0523 0.9679 0.8394 + 8308TIP3 H243794 3.365 1.444 8.411 -0.1210 0.3408 0.9973 + 8309TIP3 OH243795 0.559 5.573 8.460 0.0129 -0.1104 0.1961 + 8309TIP3 H143796 0.533 5.574 8.368 1.2596 -0.7609 -0.1875 + 8309TIP3 H243797 0.476 5.575 8.508 -0.6492 0.4902 -0.9304 + 8310TIP3 OH243798 5.897 3.923 3.588 -0.1106 0.0262 0.0480 + 8310TIP3 H143799 5.831 3.904 3.521 0.1835 0.0769 -0.2592 + 8310TIP3 H243800 5.862 3.997 3.636 0.3113 0.8851 -0.9409 + 8311TIP3 OH243801 2.265 6.363 1.595 0.4920 0.2794 0.1958 + 8311TIP3 H143802 2.347 6.383 1.640 0.2669 0.5324 0.4982 + 8311TIP3 H243803 2.270 6.412 1.512 -0.3142 2.1221 1.1861 + 8312TIP3 OH243804 3.397 2.292 0.826 -0.9217 0.2320 -0.1577 + 8312TIP3 H143805 3.332 2.345 0.779 -0.1009 1.7998 0.4204 + 8312TIP3 H243806 3.354 2.207 0.836 -1.5937 0.1659 -2.6995 + 8313TIP3 OH243807 0.323 5.573 0.347 -0.2386 -0.3622 -0.3059 + 8313TIP3 H143808 0.311 5.616 0.432 -3.4393 -2.6650 0.5924 + 8313TIP3 H243809 0.411 5.535 0.352 0.1014 0.5209 1.4733 + 8314TIP3 OH243810 1.158 6.503 2.138 -0.2527 0.2956 -0.2544 + 8314TIP3 H143811 1.154 6.597 2.118 -1.5778 0.5054 0.8369 + 8314TIP3 H243812 1.170 6.500 2.233 -0.3487 -0.6336 -0.2675 + 8315TIP3 OH243813 3.270 2.808 1.309 -0.1086 -0.2246 -0.0046 + 8315TIP3 H143814 3.271 2.794 1.404 2.3266 -2.5811 -0.2455 + 8315TIP3 H243815 3.178 2.825 1.288 -0.9194 -0.8969 2.5958 + 8316TIP3 OH243816 3.996 4.607 2.183 0.2403 0.1521 -0.5330 + 8316TIP3 H143817 3.923 4.563 2.226 -0.3744 0.3052 -1.3819 + 8316TIP3 H243818 4.047 4.536 2.143 0.9099 -0.0027 0.5669 + 8317TIP3 OH243819 1.393 5.938 7.585 0.0181 0.0167 -0.7644 + 8317TIP3 H143820 1.470 5.949 7.641 -0.5439 -0.0447 0.0301 + 8317TIP3 H243821 1.418 5.869 7.523 0.2140 -0.8162 0.2124 + 8318TIP3 OH243822 1.751 1.504 9.236 0.2620 0.2428 -0.3517 + 8318TIP3 H143823 1.772 1.434 9.298 -0.3676 0.5679 0.2369 + 8318TIP3 H243824 1.660 1.527 9.255 0.2212 0.6985 -1.0552 + 8319TIP3 OH243825 5.177 1.579 7.325 0.0499 -0.2440 0.7650 + 8319TIP3 H143826 5.084 1.575 7.348 -0.3506 1.2249 -0.4224 + 8319TIP3 H243827 5.178 1.598 7.232 1.5468 0.0384 0.8133 + 8320TIP3 OH243828 2.445 5.400 6.167 0.7861 -0.2837 0.0168 + 8320TIP3 H143829 2.387 5.470 6.195 1.0460 0.3999 -1.0668 + 8320TIP3 H243830 2.410 5.321 6.209 -0.7680 0.1456 -0.3870 + 8321TIP3 OH243831 0.118 5.628 8.271 0.3253 -0.5347 0.2616 + 8321TIP3 H143832 0.085 5.538 8.269 -0.9216 -0.1044 -1.8047 + 8321TIP3 H243833 0.054 5.675 8.325 -0.0924 -0.5175 -0.2464 + 8322TIP3 OH243834 4.633 4.401 1.154 -0.3748 0.4594 -0.3520 + 8322TIP3 H143835 4.579 4.427 1.079 1.5826 -0.9827 -2.3853 + 8322TIP3 H243836 4.646 4.307 1.143 1.9749 0.6242 0.4045 + 8323TIP3 OH243837 6.602 0.377 9.389 0.4588 -0.1161 -0.3069 + 8323TIP3 H143838 6.644 0.398 9.306 -1.6859 0.6517 -1.2638 + 8323TIP3 H243839 6.574 0.462 9.424 0.0242 -0.5609 0.4666 + 8324TIP3 OH243840 5.011 4.802 0.256 -0.1531 -0.3736 0.4871 + 8324TIP3 H143841 4.929 4.800 0.206 0.0251 -1.3702 0.2117 + 8324TIP3 H243842 4.999 4.873 0.319 -0.4364 0.8403 -0.8732 + 8325TIP3 OH243843 6.481 0.221 7.862 0.3499 -0.1654 0.2923 + 8325TIP3 H143844 6.395 0.227 7.821 1.1264 -0.4444 -1.4980 + 8325TIP3 H243845 6.467 0.169 7.941 -1.0060 -0.7993 -0.3311 + 8326TIP3 OH243846 6.522 3.040 7.799 0.4752 0.0428 -0.0593 + 8326TIP3 H143847 6.447 3.078 7.844 -0.4415 -1.0846 -0.5626 + 8326TIP3 H243848 6.553 3.108 7.740 -1.2722 -0.0358 -1.1208 + 8327TIP3 OH243849 1.101 2.451 0.580 0.3684 0.0540 0.5091 + 8327TIP3 H143850 1.117 2.508 0.505 1.7986 -0.8248 0.1131 + 8327TIP3 H243851 1.109 2.509 0.656 -0.1925 0.7638 0.0447 + 8328TIP3 OH243852 5.432 4.639 9.846 0.3816 -0.4338 -0.0088 + 8328TIP3 H143853 5.365 4.571 9.839 1.4865 -1.6898 1.1095 + 8328TIP3 H243854 5.397 4.701 9.909 -0.7802 0.2526 -1.2763 + 8329TIP3 OH243855 2.320 0.397 0.966 0.4011 0.3211 0.2373 + 8329TIP3 H143856 2.314 0.491 0.953 1.5481 0.4297 0.3858 + 8329TIP3 H243857 2.398 0.371 0.916 1.7006 -0.1005 2.3626 + 8330TIP3 OH243858 2.625 6.176 8.918 0.0633 0.3818 0.5813 + 8330TIP3 H143859 2.694 6.239 8.897 -0.6499 1.4892 1.4850 + 8330TIP3 H243860 2.547 6.211 8.876 -0.1486 -0.4114 0.2966 + 8331TIP3 OH243861 1.361 4.871 8.206 -0.0243 0.1488 -0.5709 + 8331TIP3 H143862 1.436 4.849 8.152 1.0018 0.9533 0.4564 + 8331TIP3 H243863 1.398 4.885 8.294 -1.1823 1.6708 -0.2784 + 8332TIP3 OH243864 4.754 6.667 9.301 -0.2132 0.7339 0.3948 + 8332TIP3 H143865 4.849 6.670 9.301 -0.1849 0.0229 0.3385 + 8332TIP3 H243866 4.727 6.754 9.271 0.4453 0.0029 -2.6259 + 8333TIP3 OH243867 4.476 0.845 8.809 -0.0642 0.1644 -0.2482 + 8333TIP3 H143868 4.398 0.827 8.757 -2.0142 2.8802 1.4267 + 8333TIP3 H243869 4.502 0.934 8.783 2.5135 -0.6637 -0.7300 + 8334TIP3 OH243870 0.314 6.036 7.315 0.6187 0.7728 -0.0704 + 8334TIP3 H143871 0.334 6.129 7.303 1.9056 0.2548 -2.6400 + 8334TIP3 H243872 0.386 6.003 7.367 -0.6759 1.4491 2.2895 + 8335TIP3 OH243873 5.054 3.363 0.208 0.5715 -0.1489 0.3262 + 8335TIP3 H143874 5.001 3.301 0.158 0.4324 -0.2394 0.5892 + 8335TIP3 H243875 4.991 3.419 0.253 0.5669 -2.4343 3.4818 + 8336TIP3 OH243876 5.071 0.895 0.469 0.2474 0.0939 0.3052 + 8336TIP3 H143877 5.026 0.810 0.474 0.9992 -0.2618 1.3868 + 8336TIP3 H243878 5.001 0.959 0.471 -0.3303 -0.4902 -0.3872 + 8337TIP3 OH243879 4.893 1.585 0.028 0.5113 0.4433 0.6838 + 8337TIP3 H143880 4.870 1.516 0.091 1.0067 1.0510 1.5476 + 8337TIP3 H243881 4.809 1.614 -0.008 0.1615 0.5547 1.5659 + 8338TIP3 OH243882 1.815 6.543 8.873 -0.2929 0.1830 -0.0959 + 8338TIP3 H143883 1.815 6.544 8.777 2.4305 0.7518 -0.1846 + 8338TIP3 H243884 1.832 6.634 8.898 1.0095 -0.2789 0.8246 + 8339TIP3 OH243885 2.427 1.330 2.450 -0.1429 0.7288 -0.0379 + 8339TIP3 H143886 2.377 1.394 2.501 0.8757 -0.0702 2.0722 + 8339TIP3 H243887 2.500 1.381 2.414 -0.7113 1.2448 -0.4781 + 8340TIP3 OH243888 3.729 5.637 0.864 -0.4092 -0.0776 -0.5385 + 8340TIP3 H143889 3.688 5.720 0.890 -0.6277 -0.3090 -0.1389 + 8340TIP3 H243890 3.823 5.652 0.877 -0.5259 -0.2548 0.6011 + 8341TIP3 OH243891 4.524 6.611 9.054 -0.4142 0.2971 -0.1375 + 8341TIP3 H143892 4.543 6.519 9.075 0.6866 0.8091 1.2912 + 8341TIP3 H243893 4.547 6.659 9.134 1.6461 2.1451 -1.7240 + 8342TIP3 OH243894 0.153 3.860 9.933 -0.0572 0.1952 0.7497 + 8342TIP3 H143895 0.195 3.858 9.847 0.1190 0.5245 0.8243 + 8342TIP3 H243896 0.107 3.944 9.935 1.4919 1.0781 1.6976 + 8343TIP3 OH243897 2.269 6.215 7.762 -0.1286 0.0971 0.1534 + 8343TIP3 H143898 2.284 6.205 7.667 1.3426 -2.0275 0.5361 + 8343TIP3 H243899 2.192 6.272 7.768 -0.6804 -0.2487 -2.3398 + 8344TIP3 OH243900 3.995 6.167 7.828 -0.9549 0.2745 -0.0109 + 8344TIP3 H143901 4.043 6.132 7.903 1.5375 0.5318 -1.3970 + 8344TIP3 H243902 3.903 6.151 7.849 -0.2304 -1.5205 2.1426 + 8345TIP3 OH243903 5.994 5.679 8.177 0.1786 -0.2112 0.3459 + 8345TIP3 H143904 6.071 5.654 8.127 -0.2197 -2.2834 0.6688 + 8345TIP3 H243905 6.028 5.725 8.254 0.8888 1.2187 -0.7666 + 8346TIP3 OH243906 3.889 2.252 7.436 -0.6147 -0.6518 0.2682 + 8346TIP3 H143907 3.810 2.269 7.385 -0.9175 -3.2585 -0.2653 + 8346TIP3 H243908 3.955 2.226 7.372 0.5630 0.9625 0.7602 + 8347TIP3 OH243909 5.258 2.618 2.309 -0.3003 -0.0829 0.7238 + 8347TIP3 H143910 5.184 2.559 2.319 -0.7680 0.2090 -0.7054 + 8347TIP3 H243911 5.335 2.565 2.328 -0.6246 -1.5096 -1.5529 + 8348TIP3 OH243912 3.109 4.742 1.922 -0.4908 -0.0065 0.1572 + 8348TIP3 H143913 3.179 4.677 1.935 -0.9836 -0.5814 -0.0428 + 8348TIP3 H243914 3.045 4.697 1.867 -0.5050 0.8956 -0.5861 + 8349TIP3 OH243915 4.016 4.453 1.190 0.3697 0.0519 -0.2250 + 8349TIP3 H143916 4.032 4.519 1.257 0.7366 -1.3935 1.1676 + 8349TIP3 H243917 4.069 4.481 1.115 2.2276 0.2208 1.0866 + 8350TIP3 OH243918 3.520 4.915 0.082 0.0891 0.6192 -0.3585 + 8350TIP3 H143919 3.613 4.894 0.083 0.2312 0.7212 -3.0153 + 8350TIP3 H243920 3.499 4.938 0.172 2.8473 1.5368 0.1284 + 8351TIP3 OH243921 4.306 4.158 2.974 -0.6180 0.9977 -0.0838 + 8351TIP3 H143922 4.377 4.136 2.914 0.0875 -2.2719 1.7251 + 8351TIP3 H243923 4.332 4.242 3.013 1.5866 0.5198 -0.4134 + 8352TIP3 OH243924 0.130 4.316 0.271 -0.1599 -0.3529 0.0954 + 8352TIP3 H143925 0.061 4.302 0.335 0.9682 -0.1122 1.4003 + 8352TIP3 H243926 0.184 4.386 0.308 2.6677 -2.6913 0.7840 + 8353TIP3 OH243927 5.554 4.567 9.592 -0.5832 0.0620 -0.2922 + 8353TIP3 H143928 5.510 4.601 9.670 0.4937 -0.8075 0.7304 + 8353TIP3 H243929 5.645 4.594 9.602 -0.4515 0.0383 -1.3186 + 8354TIP3 OH243930 2.429 0.150 1.781 -0.3291 0.4877 -0.1074 + 8354TIP3 H143931 2.409 0.137 1.874 -1.4126 -1.9748 -0.5891 + 8354TIP3 H243932 2.344 0.165 1.740 0.1908 2.0629 -0.6880 + 8355TIP3 OH243933 5.723 2.821 0.131 0.0933 -0.0379 0.3103 + 8355TIP3 H143934 5.815 2.841 0.151 0.3023 -1.6353 1.0452 + 8355TIP3 H243935 5.673 2.876 0.191 0.6143 -0.5099 1.1957 + 8356TIP3 OH243936 6.563 0.459 2.755 -0.0266 0.0483 0.1056 + 8356TIP3 H143937 6.488 0.459 2.814 1.5010 1.6461 2.2000 + 8356TIP3 H243938 6.608 0.541 2.774 3.1674 -1.5652 0.1676 + 8357TIP3 OH243939 4.433 4.597 9.235 0.4239 -0.1207 -0.1758 + 8357TIP3 H143940 4.459 4.581 9.326 -0.4155 -0.6944 -0.0249 + 8357TIP3 H243941 4.390 4.516 9.208 -2.0044 1.0573 -0.0988 + 8358TIP3 OH243942 3.192 0.129 9.899 0.0703 -0.1809 -0.3553 + 8358TIP3 H143943 3.163 0.199 9.958 2.6401 0.4677 0.2702 + 8358TIP3 H243944 3.118 0.117 9.839 -0.3809 3.4059 -0.7719 + 8359TIP3 OH243945 0.049 4.950 8.355 -0.1404 -0.0636 0.9808 + 8359TIP3 H143946 -0.044 4.973 8.358 -0.5964 -1.7878 0.5613 + 8359TIP3 H243947 0.083 4.998 8.279 -0.7638 0.2255 0.8755 + 8360TIP3 OH243948 1.807 4.005 0.759 0.0066 -0.4398 0.3252 + 8360TIP3 H143949 1.776 3.976 0.673 1.5295 -1.7339 0.1812 + 8360TIP3 H243950 1.902 3.998 0.754 0.3577 2.2745 1.1521 + 8361TIP3 OH243951 4.033 3.935 0.004 -0.3370 0.0531 -0.4646 + 8361TIP3 H143952 3.972 3.881 -0.046 1.3464 -0.2654 -2.3481 + 8361TIP3 H243953 4.028 4.022 -0.037 1.1883 -0.2516 -1.3787 + 8362TIP3 OH243954 1.460 3.551 7.401 0.1802 -0.4991 -0.5565 + 8362TIP3 H143955 1.397 3.531 7.470 3.4117 -0.0248 2.8821 + 8362TIP3 H243956 1.510 3.470 7.391 -0.5358 -0.7322 -2.8831 + 8363TIP3 OH243957 2.423 6.482 9.001 -0.4735 0.4201 -0.1249 + 8363TIP3 H143958 2.366 6.424 9.052 0.6799 -0.8952 -0.2601 + 8363TIP3 H243959 2.508 6.475 9.044 0.0647 0.7597 -1.1107 + 8364TIP3 OH243960 0.219 4.054 8.410 -0.8610 -0.4718 -0.5157 + 8364TIP3 H143961 0.309 4.086 8.396 -1.5474 1.2586 -1.3378 + 8364TIP3 H243962 0.218 3.969 8.367 0.0985 -0.0233 -1.4951 + 8365TIP3 OH243963 3.615 1.095 2.788 -0.4663 0.3397 -0.9376 + 8365TIP3 H143964 3.619 1.166 2.852 -0.7617 0.4035 -0.9886 + 8365TIP3 H243965 3.706 1.075 2.769 -0.3790 0.6722 -0.8807 + 8366TIP3 OH243966 1.392 0.114 7.489 -0.2479 -0.0569 -0.4463 + 8366TIP3 H143967 1.433 0.028 7.483 -0.3406 -0.2661 1.3975 + 8366TIP3 H243968 1.466 0.175 7.492 -0.1375 -0.2164 0.1042 + 8367TIP3 OH243969 5.143 1.141 0.808 -0.2823 0.0179 -0.4258 + 8367TIP3 H143970 5.211 1.097 0.758 0.4196 0.2935 0.2630 + 8367TIP3 H243971 5.065 1.088 0.795 0.0724 -0.3119 -1.2088 + 8368TIP3 OH243972 1.794 3.298 7.141 0.6218 0.0978 0.4156 + 8368TIP3 H143973 1.841 3.216 7.124 -0.0019 -0.0798 -0.5031 + 8368TIP3 H243974 1.815 3.354 7.067 -0.7493 -0.0547 -0.1118 + 8369TIP3 OH243975 1.109 3.284 1.663 0.7402 0.6718 -0.3512 + 8369TIP3 H143976 1.202 3.281 1.688 0.1758 -3.7417 2.3203 + 8369TIP3 H243977 1.070 3.346 1.725 1.6350 1.4510 -0.5412 + 8370TIP3 OH243978 2.384 4.584 2.080 0.7358 -0.8841 -0.1729 + 8370TIP3 H143979 2.321 4.581 2.152 -0.3883 -2.7324 -1.1511 + 8370TIP3 H243980 2.447 4.651 2.105 -2.1570 1.8209 0.4399 + 8371TIP3 OH243981 1.765 1.115 8.598 -0.2163 0.2810 0.1013 + 8371TIP3 H143982 1.825 1.123 8.672 -1.7081 0.2594 1.3611 + 8371TIP3 H243983 1.766 1.022 8.576 1.1003 0.4540 -0.7044 + 8372TIP3 OH243984 0.079 2.840 0.385 -0.1930 0.3623 0.1711 + 8372TIP3 H143985 0.117 2.900 0.321 -0.5302 1.0848 0.6326 + 8372TIP3 H243986 0.039 2.770 0.332 -0.0141 0.6782 -0.3836 + 8373TIP3 OH243987 1.322 3.247 9.499 0.2106 -0.5343 -0.2995 + 8373TIP3 H143988 1.408 3.243 9.456 0.6264 -1.7009 0.5865 + 8373TIP3 H243989 1.328 3.323 9.557 0.7149 -0.7221 -0.0988 + 8374TIP3 OH243990 4.111 4.050 7.465 0.4683 -0.5267 -0.1975 + 8374TIP3 H143991 4.138 3.994 7.538 0.3491 0.4296 0.6082 + 8374TIP3 H243992 4.187 4.106 7.448 0.8823 -1.4492 -1.5392 + 8375TIP3 OH243993 2.104 2.894 1.176 -0.0809 -0.2535 0.2401 + 8375TIP3 H143994 2.143 2.910 1.091 -2.8495 -1.5395 -1.4278 + 8375TIP3 H243995 2.055 2.974 1.196 -0.5589 -0.4519 -0.1002 + 8376TIP3 OH243996 5.396 6.600 1.537 0.4345 -0.1133 -0.2221 + 8376TIP3 H143997 5.310 6.641 1.553 -0.5020 -0.7479 -2.9801 + 8376TIP3 H243998 5.459 6.667 1.562 -0.9399 1.3279 -0.4168 + 8377TIP3 OH243999 0.602 0.747 2.133 0.3101 0.1520 -0.1706 + 8377TIP3 H144000 0.684 0.737 2.084 0.7690 -2.4906 0.9622 + 8377TIP3 H244001 0.627 0.789 2.215 0.1958 1.0876 -0.6120 + 8378TIP3 OH244002 2.080 3.567 7.139 0.1232 -0.1556 -0.1197 + 8378TIP3 H144003 2.022 3.535 7.070 -1.3549 -0.4573 1.1947 + 8378TIP3 H244004 2.168 3.549 7.107 -0.5513 -1.3004 -1.4324 + 8379TIP3 OH244005 5.273 1.719 7.541 0.8420 -0.3225 0.0517 + 8379TIP3 H144006 5.364 1.746 7.531 1.0193 -1.1324 -0.6074 + 8379TIP3 H244007 5.260 1.653 7.473 -0.2592 -0.1607 0.0922 + 8380TIP3 OH244008 5.810 1.839 1.733 0.0022 0.1517 0.2401 + 8380TIP3 H144009 5.810 1.745 1.721 -0.3961 0.0680 0.8433 + 8380TIP3 H244010 5.903 1.863 1.732 0.1074 -0.2554 0.1441 + 8381TIP3 OH244011 3.991 2.208 1.267 0.0322 -0.3623 0.3269 + 8381TIP3 H144012 4.043 2.255 1.202 0.2925 0.5160 1.1459 + 8381TIP3 H244013 4.056 2.162 1.320 -0.1012 -0.1727 0.6559 + 8382TIP3 OH244014 5.127 1.330 9.527 -0.6282 0.3570 0.7499 + 8382TIP3 H144015 5.116 1.262 9.460 -0.0811 0.2860 0.7280 + 8382TIP3 H244016 5.219 1.355 9.521 -0.5869 0.4001 1.4293 + 8383TIP3 OH244017 1.974 0.687 9.677 0.2798 0.1891 0.6065 + 8383TIP3 H144018 1.973 0.611 9.618 1.7008 0.6958 -0.1121 + 8383TIP3 H244019 1.972 0.649 9.765 0.6319 -0.6662 0.2588 + 8384TIP3 OH244020 1.455 3.927 0.396 0.2309 0.3129 -0.4921 + 8384TIP3 H144021 1.389 3.911 0.464 0.6438 3.7622 0.9156 + 8384TIP3 H244022 1.428 3.871 0.323 -2.7382 -0.3523 0.9515 + 8385TIP3 OH244023 0.829 4.382 9.103 0.1948 -0.2184 0.3446 + 8385TIP3 H144024 0.826 4.425 9.018 1.7286 -1.3812 -0.3455 + 8385TIP3 H244025 0.758 4.422 9.153 -1.2615 -0.0521 -1.7335 + 8386TIP3 OH244026 5.803 1.278 2.468 -0.0917 0.1206 0.0824 + 8386TIP3 H144027 5.834 1.364 2.498 2.3307 -1.1230 1.4138 + 8386TIP3 H244028 5.753 1.243 2.541 -0.5917 0.1509 -0.2415 + 8387TIP3 OH244029 4.861 6.075 7.918 -0.1412 -0.2520 0.5947 + 8387TIP3 H144030 4.778 6.033 7.893 -0.7839 0.2209 1.8663 + 8387TIP3 H244031 4.860 6.158 7.870 0.1232 -0.7262 -0.2469 + 8388TIP3 OH244032 2.937 5.301 9.233 -0.1988 0.2063 -0.6509 + 8388TIP3 H144033 3.032 5.294 9.230 -0.2289 -2.7136 0.9381 + 8388TIP3 H244034 2.906 5.223 9.187 -1.8690 1.1992 -1.2983 + 8389TIP3 OH244035 3.203 6.361 1.685 0.6730 -0.1476 0.3409 + 8389TIP3 H144036 3.285 6.333 1.645 1.1974 0.3062 1.0633 + 8389TIP3 H244037 3.227 6.435 1.741 -0.5473 1.3149 -0.9559 + 8390TIP3 OH244038 3.269 2.983 8.627 0.4937 0.0619 -0.3498 + 8390TIP3 H144039 3.358 2.996 8.596 0.7856 -0.5880 0.1815 + 8390TIP3 H244040 3.237 2.908 8.576 0.4594 -0.0772 -0.1254 + 8391TIP3 OH244041 3.775 2.603 1.372 -0.4187 0.4201 0.7137 + 8391TIP3 H144042 3.834 2.586 1.299 1.2198 1.5657 1.7082 + 8391TIP3 H244043 3.818 2.564 1.447 -2.8354 -2.1545 0.9254 + 8392TIP3 OH244044 3.662 2.168 1.881 0.2154 0.3883 0.6483 + 8392TIP3 H144045 3.688 2.140 1.793 0.4015 1.0698 0.4792 + 8392TIP3 H244046 3.717 2.117 1.940 -0.1154 -0.2875 0.3811 + 8393TIP3 OH244047 2.948 6.517 7.060 -0.5873 -0.3751 0.3811 + 8393TIP3 H144048 3.026 6.532 7.113 -1.2572 1.1591 0.9716 + 8393TIP3 H244049 2.981 6.482 6.978 0.8651 1.6769 0.0343 + 8394TIP3 OH244050 0.487 1.585 7.375 -0.1663 0.0416 0.1893 + 8394TIP3 H144051 0.538 1.574 7.295 1.0527 0.9009 0.8203 + 8394TIP3 H244052 0.407 1.630 7.346 0.3960 0.6175 -0.5111 + 8395TIP3 OH244053 0.271 4.017 0.824 0.9780 -0.4949 0.2384 + 8395TIP3 H144054 0.214 4.058 0.889 2.4210 1.5959 0.2688 + 8395TIP3 H244055 0.212 3.992 0.753 -0.0456 1.2756 0.4120 + 8396TIP3 OH244056 5.680 5.731 9.161 -0.2219 0.1591 -0.1590 + 8396TIP3 H144057 5.655 5.638 9.167 -1.7619 0.3882 -1.8728 + 8396TIP3 H244058 5.641 5.771 9.239 -2.6033 -0.1026 -1.1065 + 8397TIP3 OH244059 5.755 6.093 8.204 0.5173 0.1929 -0.9360 + 8397TIP3 H144060 5.716 6.166 8.251 -0.5587 0.3969 -2.0926 + 8397TIP3 H244061 5.728 6.015 8.253 0.1487 0.4624 -0.7126 + 8398TIP3 OH244062 6.124 6.531 8.490 -0.0159 -0.3062 0.2618 + 8398TIP3 H144063 6.110 6.625 8.483 -0.3284 -0.1663 2.1212 + 8398TIP3 H244064 6.185 6.510 8.419 0.6678 1.4401 0.2836 + 8399TIP3 OH244065 1.868 2.965 2.698 -0.0196 -0.2448 -0.3063 + 8399TIP3 H144066 1.899 3.035 2.755 -2.8774 2.0972 -1.3372 + 8399TIP3 H244067 1.814 2.910 2.754 1.6549 -1.3018 0.3475 + 8400TIP3 OH244068 0.910 3.746 0.433 -0.4983 -0.0107 0.2458 + 8400TIP3 H144069 0.907 3.808 0.361 1.5989 0.2542 0.3358 + 8400TIP3 H244070 0.970 3.784 0.497 0.2321 -1.7301 0.6608 + 8401TIP3 OH244071 5.685 4.279 6.690 -0.2503 0.5556 0.5558 + 8401TIP3 H144072 5.593 4.303 6.689 -0.1576 0.9920 1.3799 + 8401TIP3 H244073 5.687 4.192 6.730 -0.4770 -0.3489 -1.3286 + 8402TIP3 OH244074 3.811 0.316 0.218 0.1374 0.1833 0.4912 + 8402TIP3 H144075 3.874 0.245 0.212 0.6859 0.5788 1.4012 + 8402TIP3 H244076 3.812 0.357 0.132 -0.3862 -1.0603 -0.1334 + 8403TIP3 OH244077 1.751 0.636 1.203 0.1462 0.8849 0.0086 + 8403TIP3 H144078 1.721 0.560 1.254 0.2483 -0.7336 -2.1887 + 8403TIP3 H244079 1.670 0.673 1.167 0.2807 -0.8365 -2.3425 + 8404TIP3 OH244080 2.176 1.507 2.563 0.1744 -0.8122 -0.0216 + 8404TIP3 H144081 2.164 1.566 2.638 -3.4368 -0.9819 -0.3004 + 8404TIP3 H244082 2.192 1.565 2.489 0.1389 -0.4039 0.2843 + 8405TIP3 OH244083 5.289 3.992 8.375 0.0491 0.4575 -0.0075 + 8405TIP3 H144084 5.220 3.954 8.320 0.2049 0.6664 -0.3451 + 8405TIP3 H244085 5.317 4.070 8.328 -0.5603 1.2347 0.8916 + 8406TIP3 OH244086 5.023 4.128 3.008 0.2303 0.3373 0.4795 + 8406TIP3 H144087 5.013 4.033 3.006 0.8362 0.1502 -3.7744 + 8406TIP3 H244088 4.944 4.162 2.965 1.4133 1.4171 -0.9763 + 8407TIP3 OH244089 6.309 5.039 2.493 0.1847 0.1247 0.4402 + 8407TIP3 H144090 6.244 5.095 2.449 1.4909 1.9507 0.7135 + 8407TIP3 H244091 6.346 4.986 2.422 -0.7615 -0.1046 0.0927 + 8408TIP3 OH244092 6.328 6.347 2.409 -0.7386 0.0653 -0.1074 + 8408TIP3 H144093 6.313 6.403 2.485 -2.8145 0.0995 -0.4836 + 8408TIP3 H244094 6.374 6.271 2.444 0.6982 1.2293 0.6807 + 8409TIP3 OH244095 3.673 5.344 1.009 -0.1952 0.2209 0.4652 + 8409TIP3 H144096 3.658 5.366 1.101 1.4137 0.9967 0.5751 + 8409TIP3 H244097 3.687 5.428 0.966 2.6028 -0.2644 0.2252 + 8410TIP3 OH244098 2.684 5.476 9.152 0.3929 -0.0275 -0.3376 + 8410TIP3 H144099 2.675 5.434 9.238 -0.1088 0.5005 -0.1197 + 8410TIP3 H244100 2.626 5.425 9.095 -0.4004 0.4927 -0.0198 + 8411TIP3 OH244101 4.130 0.905 7.223 0.0785 0.5189 -0.2856 + 8411TIP3 H144102 4.133 0.833 7.160 -1.1309 -0.7040 0.9887 + 8411TIP3 H244103 4.206 0.890 7.279 -0.6688 -0.3289 0.5308 + 8412TIP3 OH244104 1.922 2.504 9.069 0.6117 -0.5250 -0.0834 + 8412TIP3 H144105 1.968 2.517 9.152 -0.0273 -0.4734 0.2709 + 8412TIP3 H244106 1.853 2.571 9.069 -1.3923 -2.4213 0.8030 + 8413TIP3 OH244107 1.911 0.877 7.488 0.3675 0.3780 0.0450 + 8413TIP3 H144108 1.973 0.881 7.415 0.0537 0.3446 -0.2235 + 8413TIP3 H244109 1.825 0.884 7.447 0.2328 1.7616 0.5239 + 8414TIP3 OH244110 1.334 2.856 1.877 -0.0064 0.6372 -0.0287 + 8414TIP3 H144111 1.324 2.780 1.820 0.4844 1.1933 -0.8786 + 8414TIP3 H244112 1.266 2.845 1.944 0.1909 -0.6438 -0.0137 + 8415TIP3 OH244113 0.694 5.070 0.765 0.2311 -0.0991 0.4948 + 8415TIP3 H144114 0.675 5.087 0.857 2.1991 0.2018 0.9080 + 8415TIP3 H244115 0.728 5.153 0.732 -1.2128 0.0359 -0.7596 + 8416TIP3 OH244116 0.854 1.200 8.435 0.7512 0.3985 0.6072 + 8416TIP3 H144117 0.879 1.135 8.501 1.4393 -0.5389 -0.5254 + 8416TIP3 H244118 0.938 1.231 8.399 0.4347 -0.9490 -1.5127 + 8417TIP3 OH244119 1.068 2.754 1.140 0.5089 0.2000 0.0878 + 8417TIP3 H144120 1.022 2.835 1.162 -0.5463 -1.0944 3.2000 + 8417TIP3 H244121 1.007 2.685 1.164 1.6249 -1.5711 -1.8811 + 8418TIP3 OH244122 0.719 0.203 0.631 0.3939 0.2504 0.2283 + 8418TIP3 H144123 0.674 0.141 0.574 0.0130 0.5316 0.2193 + 8418TIP3 H244124 0.809 0.170 0.637 0.3206 -0.0217 -0.1757 + 8419TIP3 OH244125 5.291 6.007 9.328 -0.2866 0.3086 -0.5496 + 8419TIP3 H144126 5.197 6.020 9.342 0.0705 1.4015 1.3502 + 8419TIP3 H244127 5.301 5.999 9.234 -2.1305 1.7559 -0.9356 + 8420TIP3 OH244128 6.611 6.164 1.669 0.0187 -0.5226 0.3533 + 8420TIP3 H144129 6.588 6.254 1.692 -0.3151 -0.9497 1.7990 + 8420TIP3 H244130 6.682 6.173 1.605 -1.0881 0.7629 -0.7421 + 8421TIP3 OH244131 6.059 4.166 2.825 0.5109 0.0742 0.0399 + 8421TIP3 H144132 5.987 4.229 2.826 1.1902 0.8926 -0.8873 + 8421TIP3 H244133 6.027 4.092 2.876 -0.4040 1.0674 0.9588 + 8422TIP3 OH244134 2.569 5.069 9.296 -0.5956 -0.2177 0.2082 + 8422TIP3 H144135 2.602 5.142 9.349 1.0437 -0.6648 -0.1126 + 8422TIP3 H244136 2.529 5.111 9.220 1.0314 0.3962 -0.3669 + 8423TIP3 OH244137 6.703 0.863 9.772 0.5378 -0.6235 0.2850 + 8423TIP3 H144138 6.669 0.785 9.815 -0.0255 -0.9368 -0.6898 + 8423TIP3 H244139 6.680 0.851 9.680 -1.4366 1.6033 0.3699 + 8424TIP3 OH244140 6.579 4.548 2.554 -0.2516 0.1215 0.5483 + 8424TIP3 H144141 6.616 4.556 2.641 -1.3265 0.4568 0.9906 + 8424TIP3 H244142 6.601 4.630 2.510 0.7480 -0.2591 0.3016 + 8425TIP3 OH244143 5.855 4.296 9.293 0.1763 0.6916 -0.5861 + 8425TIP3 H144144 5.820 4.323 9.209 -0.7520 0.4783 -0.2809 + 8425TIP3 H244145 5.940 4.339 9.299 0.1540 0.8787 -1.5310 + 8426TIP3 OH244146 5.071 3.185 2.426 0.2818 -0.2605 0.1061 + 8426TIP3 H144147 5.098 3.256 2.484 0.2476 -0.6630 0.6164 + 8426TIP3 H244148 5.077 3.106 2.479 0.8455 -0.7201 -0.6122 + 8427TIP3 OH244149 4.290 1.498 1.124 0.3080 0.2454 0.1743 + 8427TIP3 H144150 4.237 1.560 1.075 -1.3271 0.6525 2.2875 + 8427TIP3 H244151 4.266 1.412 1.087 -0.3009 0.5912 -0.2557 + 8428TIP3 OH244152 5.003 0.383 1.540 0.0554 0.7229 0.0417 + 8428TIP3 H144153 4.981 0.444 1.611 2.3593 -0.3552 1.8318 + 8428TIP3 H244154 5.052 0.435 1.477 -0.0348 1.2235 0.3774 + 8429TIP3 OH244155 0.629 3.890 8.961 -0.0628 -0.3509 0.1774 + 8429TIP3 H144156 0.637 3.961 9.025 0.5280 1.5380 -1.8723 + 8429TIP3 H244157 0.675 3.816 9.002 -0.6906 0.3832 2.3852 + 8430TIP3 OH244158 3.956 2.940 1.858 -0.0839 -0.5867 0.4248 + 8430TIP3 H144159 4.044 2.902 1.858 1.0679 1.8562 1.5483 + 8430TIP3 H244160 3.914 2.903 1.936 0.3835 -0.8687 0.5469 + 8431TIP3 OH244161 2.143 5.809 9.323 -0.1914 -0.1187 0.3806 + 8431TIP3 H144162 2.188 5.804 9.239 -1.2437 0.1782 -0.2244 + 8431TIP3 H244163 2.211 5.832 9.386 0.6763 -0.7043 -0.3268 + 8432TIP3 OH244164 5.862 4.424 1.027 0.2880 -0.0919 -0.1368 + 8432TIP3 H144165 5.773 4.444 1.057 -0.4733 -2.1755 -0.8682 + 8432TIP3 H244166 5.908 4.395 1.105 0.3009 0.8305 0.2135 + 8433TIP3 OH244167 5.466 0.561 9.707 0.7839 -0.8688 -0.2456 + 8433TIP3 H144168 5.405 0.620 9.752 1.4142 -0.0318 -0.4630 + 8433TIP3 H244169 5.552 0.589 9.737 1.0687 -2.2437 0.2897 + 8434TIP3 OH244170 5.332 5.717 7.248 0.7678 -0.7243 0.1293 + 8434TIP3 H144171 5.371 5.633 7.223 -0.4657 -1.9549 2.0774 + 8434TIP3 H244172 5.406 5.769 7.277 1.6838 -0.7267 -2.0017 + 8435TIP3 OH244173 3.046 1.349 0.099 1.1035 0.7867 0.1479 + 8435TIP3 H144174 3.069 1.394 0.018 -0.7555 -2.3305 -2.3278 + 8435TIP3 H244175 2.952 1.362 0.108 0.8962 -0.7674 0.5063 + 8436TIP3 OH244176 1.015 5.466 7.094 -0.2123 -0.1844 -0.1243 + 8436TIP3 H144177 1.018 5.547 7.145 -0.8810 -0.0213 -0.3329 + 8436TIP3 H244178 0.976 5.492 7.010 0.6938 -0.4847 -0.6454 + 8437TIP3 OH244179 5.237 3.729 1.278 0.1218 0.2762 0.6739 + 8437TIP3 H144180 5.239 3.711 1.184 1.1149 2.1940 0.2767 + 8437TIP3 H244181 5.144 3.729 1.300 -0.1750 0.6337 -0.4917 + 8438TIP3 OH244182 1.627 4.268 0.683 -0.2874 -0.0083 -0.1556 + 8438TIP3 H144183 1.566 4.202 0.714 0.1595 -0.1109 0.5251 + 8438TIP3 H244184 1.608 4.277 0.589 -0.8664 -0.5388 -0.0881 + 8439TIP3 OH244185 2.725 4.476 0.811 0.6792 -0.2659 -0.0739 + 8439TIP3 H144186 2.631 4.458 0.821 0.8966 -1.2015 0.3278 + 8439TIP3 H244187 2.768 4.417 0.873 1.4541 1.4078 1.0737 + 8440TIP3 OH244188 5.001 0.602 8.560 0.3506 -0.1461 0.0754 + 8440TIP3 H144189 5.081 0.643 8.595 -0.1931 1.1019 -0.0698 + 8440TIP3 H244190 5.031 0.550 8.485 1.2302 -1.0372 1.0159 + 8441TIP3 OH244191 5.304 1.707 9.499 -0.1382 0.5214 -0.3886 + 8441TIP3 H144192 5.354 1.721 9.418 -0.0141 1.9890 -0.0894 + 8441TIP3 H244193 5.332 1.621 9.530 1.0620 0.6585 -1.0348 + 8442TIP3 OH244194 6.330 1.562 9.444 0.8802 -0.2648 0.1505 + 8442TIP3 H144195 6.332 1.623 9.370 -1.8644 0.6798 0.7236 + 8442TIP3 H244196 6.326 1.476 9.403 -1.9445 0.2849 -0.9876 + 8443TIP3 OH244197 4.339 0.298 8.880 0.3607 -0.0402 -0.3038 + 8443TIP3 H144198 4.337 0.373 8.939 -1.3882 -0.3194 0.0444 + 8443TIP3 H244199 4.303 0.331 8.797 1.2753 -0.0628 -0.7276 + 8444TIP3 OH244200 0.611 6.078 8.697 -0.1234 0.0942 -0.0498 + 8444TIP3 H144201 0.551 6.003 8.700 -1.4698 1.0768 -0.9019 + 8444TIP3 H244202 0.663 6.072 8.777 2.4059 -3.7617 -1.6944 + 8445TIP3 OH244203 3.043 1.324 8.829 -0.0632 -0.1168 -0.3529 + 8445TIP3 H144204 3.061 1.237 8.793 -0.7187 0.4295 -2.1421 + 8445TIP3 H244205 2.947 1.328 8.836 -0.0341 0.4320 -0.2184 + 8446TIP3 OH244206 2.474 0.462 7.391 -0.2545 -0.4056 0.1325 + 8446TIP3 H144207 2.532 0.410 7.336 -0.5719 -0.7009 0.0715 + 8446TIP3 H244208 2.491 0.553 7.365 -0.1391 -0.5193 -0.1920 + 8447TIP3 OH244209 6.036 1.046 8.362 -0.1161 0.3710 0.3318 + 8447TIP3 H144210 5.965 1.012 8.308 0.9840 0.0084 -0.9446 + 8447TIP3 H244211 6.041 1.139 8.340 1.0752 -0.0003 -1.1250 + 8448TIP3 OH244212 5.842 0.935 8.181 -0.4844 0.1817 0.2581 + 8448TIP3 H144213 5.781 0.864 8.199 0.1024 -0.5892 -0.7479 + 8448TIP3 H244214 5.828 0.956 8.089 1.0766 -0.3242 -0.1245 + 8449TIP3 OH244215 5.714 0.532 0.332 0.0205 0.1588 0.2474 + 8449TIP3 H144216 5.684 0.585 0.406 0.6463 -1.1229 1.4643 + 8449TIP3 H244217 5.738 0.596 0.264 -2.4831 1.3067 0.3551 + 8450TIP3 OH244218 2.106 1.450 9.403 0.2351 0.8548 0.2663 + 8450TIP3 H144219 2.142 1.532 9.369 -0.5068 0.6527 -1.1011 + 8450TIP3 H244220 2.013 1.469 9.418 -0.0674 0.1399 -0.5853 + 8451TIP3 OH244221 0.751 0.380 7.342 0.3147 -0.2967 0.0728 + 8451TIP3 H144222 0.691 0.325 7.393 -1.5223 2.4349 1.0867 + 8451TIP3 H244223 0.744 0.346 7.253 0.1278 -2.3630 0.8140 + 8452TIP3 OH244224 1.058 4.331 2.213 0.2361 -0.0227 0.3079 + 8452TIP3 H144225 1.096 4.296 2.294 1.5925 -1.2386 -0.8070 + 8452TIP3 H244226 0.972 4.291 2.208 0.9778 -1.6743 0.1012 + 8453TIP3 OH244227 0.522 5.631 8.181 -0.7760 -0.1762 0.1210 + 8453TIP3 H144228 0.452 5.694 8.162 0.1248 1.6131 2.2892 + 8453TIP3 H244229 0.596 5.686 8.208 0.5280 -2.1366 0.6928 + 8454TIP3 OH244230 6.558 1.509 1.239 0.4714 0.1420 -0.2176 + 8454TIP3 H144231 6.584 1.597 1.214 1.1957 -0.0977 -0.3253 + 8454TIP3 H244232 6.524 1.470 1.158 -0.5041 0.5478 -0.0141 + 8455TIP3 OH244233 1.712 2.050 7.511 -0.1400 -0.1937 0.3169 + 8455TIP3 H144234 1.716 2.145 7.516 -2.6584 0.0436 -0.7619 + 8455TIP3 H244235 1.697 2.031 7.418 -1.2336 -1.4998 0.7165 + 8456TIP3 OH244236 4.531 5.933 0.585 0.0319 -0.2852 0.4092 + 8456TIP3 H144237 4.600 5.989 0.551 0.2777 -1.0039 -0.2990 + 8456TIP3 H244238 4.508 5.972 0.670 0.8567 0.3196 0.3658 + 8457TIP3 OH244239 1.553 2.275 7.764 0.0544 0.1163 -0.4791 + 8457TIP3 H144240 1.581 2.362 7.738 0.9728 -0.0847 -0.2060 + 8457TIP3 H244241 1.520 2.285 7.853 -1.2881 0.4534 -0.9937 + 8458TIP3 OH244242 1.883 1.303 8.795 -0.1517 -0.1238 -0.7103 + 8458TIP3 H144243 1.867 1.340 8.708 0.1747 -0.0646 -0.7455 + 8458TIP3 H244244 1.873 1.377 8.855 1.7068 0.3008 -0.8885 + 8459TIP3 OH244245 1.549 0.012 0.161 -0.1361 -0.0416 -0.1690 + 8459TIP3 H144246 1.568 0.035 0.070 0.7675 1.1320 0.2944 + 8459TIP3 H244247 1.481 0.073 0.188 -1.4128 -1.2796 -0.4315 + 8460TIP3 OH244248 4.823 2.645 2.955 -0.7646 1.1155 0.2572 + 8460TIP3 H144249 4.761 2.574 2.938 -1.1607 1.0199 1.9053 + 8460TIP3 H244250 4.780 2.723 2.920 -2.0214 1.1097 1.7167 + 8461TIP3 OH244251 6.488 4.446 0.743 0.2006 0.7745 0.2637 + 8461TIP3 H144252 6.508 4.371 0.799 0.3819 -0.3650 -1.2664 + 8461TIP3 H244253 6.394 4.439 0.726 0.5697 -0.4258 -1.6244 + 8462TIP3 OH244254 1.259 3.872 2.194 0.1706 -0.1895 -0.6855 + 8462TIP3 H144255 1.309 3.831 2.123 -0.3704 -0.0675 -1.1389 + 8462TIP3 H244256 1.316 3.863 2.270 -0.1134 -2.2653 -0.6410 + 8463TIP3 OH244257 2.840 1.769 2.032 -0.0753 -0.7205 0.5545 + 8463TIP3 H144258 2.903 1.752 2.102 0.6135 0.7251 0.3276 + 8463TIP3 H244259 2.889 1.822 1.969 -1.5950 0.6693 0.4915 + 8464TIP3 OH244260 4.815 0.368 7.482 -0.0393 0.5050 0.5458 + 8464TIP3 H144261 4.817 0.459 7.511 0.5831 0.9119 -0.6912 + 8464TIP3 H244262 4.758 0.368 7.405 -0.3176 -0.2208 0.7444 + 8465TIP3 OH244263 5.430 6.500 7.582 0.5377 -0.2980 0.8147 + 8465TIP3 H144264 5.446 6.514 7.489 0.3315 1.0504 0.9658 + 8465TIP3 H244265 5.335 6.500 7.591 0.4589 -2.9971 0.6848 + 8466TIP3 OH244266 4.175 4.247 2.513 0.2716 -0.1861 0.2577 + 8466TIP3 H144267 4.185 4.326 2.461 -3.2088 0.4935 0.4181 + 8466TIP3 H244268 4.217 4.268 2.597 0.8265 0.8621 -0.2697 + 8467TIP3 OH244269 6.564 3.130 8.327 0.2245 0.8466 0.0861 + 8467TIP3 H144270 6.498 3.144 8.260 0.1811 -1.5863 -0.4686 + 8467TIP3 H244271 6.522 3.156 8.408 -1.2618 -0.1049 -0.3372 + 8468TIP3 OH244272 4.903 5.741 1.888 -0.6312 -0.0840 0.3483 + 8468TIP3 H144273 4.901 5.805 1.817 0.0517 -0.3826 0.0579 + 8468TIP3 H244274 4.819 5.753 1.933 -1.4247 -0.4281 -0.9817 + 8469TIP3 OH244275 0.849 4.372 8.534 -0.0710 0.0382 -0.0483 + 8469TIP3 H144276 0.857 4.303 8.600 1.0204 -0.6924 -0.9086 + 8469TIP3 H244277 0.935 4.413 8.531 -0.6696 1.3822 0.3523 + 8470TIP3 OH244278 1.067 4.964 9.866 -0.0748 -0.8626 -0.3102 + 8470TIP3 H144279 0.983 5.009 9.852 0.7063 0.6779 -0.3014 + 8470TIP3 H244280 1.043 4.877 9.895 -1.7032 0.1171 1.5352 + 8471TIP3 OH244281 6.671 5.793 2.450 -0.1928 -0.5553 0.7955 + 8471TIP3 H144282 6.740 5.728 2.437 0.0298 0.0109 -1.2057 + 8471TIP3 H244283 6.670 5.809 2.544 1.7503 -1.2748 0.9770 + 8472TIP3 OH244284 2.626 5.034 0.071 -0.1490 0.4258 -0.1531 + 8472TIP3 H144285 2.563 4.964 0.056 0.0596 0.3817 -0.9136 + 8472TIP3 H244286 2.694 4.994 0.125 -1.0174 0.6264 1.1305 + 8473TIP3 OH244287 6.525 3.043 8.695 0.2215 -0.3086 0.2308 + 8473TIP3 H144288 6.614 3.073 8.677 -0.4600 2.3825 0.8213 + 8473TIP3 H244289 6.510 2.971 8.633 2.1881 0.3276 -1.0711 + 8474TIP3 OH244290 1.754 6.610 8.174 -0.0852 0.0080 -0.4776 + 8474TIP3 H144291 1.802 6.667 8.114 0.6590 0.7001 0.7402 + 8474TIP3 H244292 1.819 6.548 8.206 -0.1221 0.5898 0.7554 + 8475TIP3 OH244293 3.212 2.900 7.512 0.2947 0.3636 -0.4152 + 8475TIP3 H144294 3.169 2.818 7.531 1.8608 -0.7845 -1.5370 + 8475TIP3 H244295 3.144 2.967 7.521 -0.7750 -0.9149 1.4805 + 8476TIP3 OH244296 4.352 6.288 9.694 -0.3948 -0.0598 0.4269 + 8476TIP3 H144297 4.405 6.364 9.719 -1.6404 0.8770 0.3008 + 8476TIP3 H244298 4.303 6.318 9.617 -0.5541 -1.1625 0.0843 + 8477TIP3 OH244299 1.622 6.142 9.440 0.3675 -0.0225 1.2484 + 8477TIP3 H144300 1.706 6.182 9.416 -0.3931 0.3931 -0.9631 + 8477TIP3 H244301 1.584 6.115 9.356 -2.0769 0.5932 2.0876 + 8478TIP3 OH244302 4.148 1.689 7.390 0.2619 -0.6418 -0.1713 + 8478TIP3 H144303 4.108 1.774 7.369 1.2691 -0.1230 -0.0436 + 8478TIP3 H244304 4.110 1.629 7.325 -1.3551 -0.3633 0.4686 + 8479TIP3 OH244305 3.537 6.528 7.214 -0.0583 0.4373 0.7736 + 8479TIP3 H144306 3.632 6.539 7.220 0.1725 -0.1578 -1.1560 + 8479TIP3 H244307 3.515 6.556 7.125 -1.1747 -2.4575 0.0194 + 8480TIP3 OH244308 0.052 6.455 1.562 0.1010 0.5544 -0.0264 + 8480TIP3 H144309 0.128 6.413 1.522 -0.2980 -0.6654 0.4415 + 8480TIP3 H244310 0.085 6.489 1.645 0.6906 2.2078 -0.8955 + 8481TIP3 OH244311 2.857 3.743 7.285 -0.2858 -0.4430 -0.5676 + 8481TIP3 H144312 2.788 3.741 7.219 -0.9241 0.5174 0.0462 + 8481TIP3 H244313 2.866 3.651 7.312 -0.9018 -0.6660 -1.0791 + 8482TIP3 OH244314 2.639 3.387 6.859 0.4791 0.8091 0.7525 + 8482TIP3 H144315 2.580 3.358 6.929 -2.6980 2.0704 -1.1839 + 8482TIP3 H244316 2.621 3.328 6.786 1.2864 1.5438 -0.0625 + 8483TIP3 OH244317 4.312 1.241 7.964 -0.4885 0.1689 -0.2821 + 8483TIP3 H144318 4.271 1.163 7.925 0.4495 -0.1250 -0.6918 + 8483TIP3 H244319 4.389 1.208 8.010 -0.5920 0.7475 0.3284 + 8484TIP3 OH244320 2.703 4.239 0.953 0.1437 0.1255 -0.1739 + 8484TIP3 H144321 2.724 4.229 1.046 0.4920 -0.3569 -0.3055 + 8484TIP3 H244322 2.621 4.191 0.942 1.1278 -1.5212 -0.5260 + 8485TIP3 OH244323 1.876 3.454 9.615 -0.2002 0.1022 -0.1694 + 8485TIP3 H144324 1.956 3.419 9.576 -0.3934 -0.2110 -0.2882 + 8485TIP3 H244325 1.906 3.519 9.678 0.2253 -1.1438 0.9548 + 8486TIP3 OH244326 2.767 2.625 0.960 0.1738 -0.2277 0.3885 + 8486TIP3 H144327 2.751 2.661 1.048 -1.1983 -0.7350 0.3733 + 8486TIP3 H244328 2.694 2.658 0.908 2.9300 3.3085 -1.6427 + 8487TIP3 OH244329 5.761 6.654 8.408 0.0465 1.0150 0.5884 + 8487TIP3 H144330 5.704 6.578 8.391 1.6388 0.3595 -2.7700 + 8487TIP3 H244331 5.773 6.654 8.503 0.2346 -3.1871 0.7833 + 8488TIP3 OH244332 3.456 1.169 9.003 0.0876 -0.3918 0.5692 + 8488TIP3 H144333 3.429 1.077 8.996 0.8393 -0.4723 -1.9795 + 8488TIP3 H244334 3.373 1.218 9.005 -0.3075 -1.0700 1.3447 + 8489TIP3 OH244335 0.858 3.796 1.749 -0.2384 -0.6331 -0.2411 + 8489TIP3 H144336 0.951 3.816 1.738 -0.2306 -1.5288 -2.4720 + 8489TIP3 H244337 0.813 3.857 1.691 -0.9604 -0.8933 0.0287 + 8490TIP3 OH244338 2.788 5.561 8.428 0.3693 -0.0996 0.2849 + 8490TIP3 H144339 2.819 5.557 8.518 -2.8273 0.3975 1.5548 + 8490TIP3 H244340 2.810 5.476 8.391 1.2318 -0.5307 1.7166 + 8491TIP3 OH244341 1.638 1.756 1.012 -0.5115 0.0057 0.1831 + 8491TIP3 H144342 1.657 1.738 0.920 0.3518 -1.0346 0.5414 + 8491TIP3 H244343 1.723 1.747 1.056 -0.9639 0.2056 1.1279 + 8492TIP3 OH244344 0.996 1.219 6.777 -0.7200 -0.4048 0.0376 + 8492TIP3 H144345 1.011 1.219 6.872 1.3615 1.1328 -0.2336 + 8492TIP3 H244346 0.999 1.311 6.752 0.5699 -0.8902 -1.7816 + 8493TIP3 OH244347 1.711 5.384 7.233 -0.1106 0.2219 0.2494 + 8493TIP3 H144348 1.655 5.351 7.163 -0.8030 -2.2535 1.8516 + 8493TIP3 H244349 1.783 5.427 7.188 -0.8902 -0.6465 -1.9425 + 8494TIP3 OH244350 6.663 5.029 2.422 -0.4012 -0.7104 -0.1293 + 8494TIP3 H144351 6.681 4.968 2.495 -2.2744 -3.2045 -1.5904 + 8494TIP3 H244352 6.730 5.097 2.431 0.0523 -1.4082 3.3244 + 8495TIP3 OH244353 1.136 3.158 9.249 0.3092 -0.0677 -0.1060 + 8495TIP3 H144354 1.196 3.103 9.299 -0.1049 -0.1931 0.2722 + 8495TIP3 H244355 1.059 3.166 9.306 0.5192 1.2317 0.0175 + 8496TIP3 OH244356 4.700 2.312 7.902 0.0211 -0.0457 -0.0620 + 8496TIP3 H144357 4.790 2.291 7.928 -0.3067 -0.8200 0.4906 + 8496TIP3 H244358 4.669 2.233 7.857 1.1306 1.7721 -4.5270 + 8497TIP3 OH244359 4.801 1.582 0.947 0.6014 -0.2997 0.0127 + 8497TIP3 H144360 4.890 1.547 0.947 1.6798 2.0848 -2.5461 + 8497TIP3 H244361 4.771 1.571 0.857 -1.6086 -0.7430 0.7478 + 8498TIP3 OH244362 2.953 3.335 2.128 0.2180 -0.1424 -0.3569 + 8498TIP3 H144363 2.877 3.312 2.181 0.6158 -1.2358 -0.2423 + 8498TIP3 H244364 2.997 3.252 2.111 0.7482 0.3346 -1.4140 + 8499TIP3 OH244365 1.472 0.038 1.948 -0.2334 0.4669 -0.0412 + 8499TIP3 H144366 1.485 -0.047 1.990 -0.0082 0.6605 0.2857 + 8499TIP3 H244367 1.463 0.100 2.021 -3.2654 0.3346 -0.1761 + 8500TIP3 OH244368 1.221 2.108 7.925 0.4155 0.3656 0.0462 + 8500TIP3 H144369 1.159 2.169 7.885 1.1680 1.8729 1.0811 + 8500TIP3 H244370 1.255 2.155 8.001 2.4671 -0.6049 -0.2131 + 8501TIP3 OH244371 4.253 2.098 7.765 -0.0988 0.6321 0.0623 + 8501TIP3 H144372 4.270 2.011 7.799 0.4080 0.3481 -0.8885 + 8501TIP3 H244373 4.313 2.155 7.814 1.2105 0.1138 -0.8704 + 8502TIP3 OH244374 1.379 5.368 1.753 0.2562 0.0414 -0.0628 + 8502TIP3 H144375 1.472 5.347 1.755 0.3410 0.3809 2.1212 + 8502TIP3 H244376 1.349 5.338 1.668 2.3416 -0.1343 -0.7847 + 8503TIP3 OH244377 3.273 3.755 9.416 0.4605 0.0566 0.0756 + 8503TIP3 H144378 3.186 3.767 9.453 -0.4164 0.0057 -1.8501 + 8503TIP3 H244379 3.285 3.660 9.414 0.4397 0.0546 0.0518 + 8504TIP3 OH244380 1.571 5.031 1.977 -0.1231 -0.6414 0.0150 + 8504TIP3 H144381 1.641 4.967 1.964 0.8096 0.5078 -0.8042 + 8504TIP3 H244382 1.598 5.081 2.054 -0.3669 -0.6186 0.0861 + 8505TIP3 OH244383 5.372 3.449 0.182 0.0628 0.0199 -0.1032 + 8505TIP3 H144384 5.290 3.446 0.231 0.9247 -2.9222 1.3710 + 8505TIP3 H244385 5.344 3.449 0.090 -1.5683 0.7343 0.3462 + 8506TIP3 OH244386 6.617 6.390 6.785 0.0350 -0.0987 0.0780 + 8506TIP3 H144387 6.625 6.426 6.696 0.3621 0.6414 0.4026 + 8506TIP3 H244388 6.703 6.355 6.804 1.1222 2.9728 1.4623 + 8507TIP3 OH244389 1.329 3.402 7.098 -0.3542 0.1613 0.1807 + 8507TIP3 H144390 1.414 3.427 7.135 -0.6028 2.0566 -0.4109 + 8507TIP3 H244391 1.344 3.397 7.004 -0.3405 -2.0534 0.2487 + 8508TIP3 OH244392 4.419 5.311 8.561 0.6278 0.4589 -0.3305 + 8508TIP3 H144393 4.501 5.320 8.610 -0.5232 1.2301 1.5330 + 8508TIP3 H244394 4.368 5.247 8.609 0.7398 -1.3799 -2.4640 + 8509TIP3 OH244395 2.768 2.650 0.539 0.2312 -0.1464 0.3577 + 8509TIP3 H144396 2.829 2.616 0.605 -0.4190 -0.7928 0.6381 + 8509TIP3 H244397 2.701 2.582 0.531 1.1129 -0.8448 -2.1474 + 8510TIP3 OH244398 6.541 6.044 1.928 -0.1050 0.7942 0.4803 + 8510TIP3 H144399 6.509 6.092 1.852 -1.9821 0.2271 0.8711 + 8510TIP3 H244400 6.608 5.985 1.893 -1.5666 -0.1002 -0.9184 + 8511TIP3 OH244401 1.619 1.152 8.922 -0.3218 0.5700 0.0602 + 8511TIP3 H144402 1.673 1.163 8.844 -1.4633 -1.0544 -1.0130 + 8511TIP3 H244403 1.666 1.088 8.976 0.5523 1.8179 0.8452 + 8512TIP3 OH244404 4.115 6.328 9.189 0.6130 -0.8156 0.6217 + 8512TIP3 H144405 4.159 6.401 9.144 0.5252 -0.2012 1.5057 + 8512TIP3 H244406 4.107 6.260 9.122 0.8071 -0.0593 -0.1915 + 8513TIP3 OH244407 1.560 1.727 0.343 0.3167 0.4741 -0.2972 + 8513TIP3 H144408 1.523 1.712 0.431 -0.6605 -2.1016 -1.0512 + 8513TIP3 H244409 1.501 1.791 0.303 0.6528 1.5209 0.8269 + 8514TIP3 OH244410 6.344 4.937 0.776 0.3901 -0.1433 0.2885 + 8514TIP3 H144411 6.372 4.858 0.824 -0.9121 -1.4067 -0.9449 + 8514TIP3 H244412 6.262 4.962 0.817 -0.0585 -0.4542 -0.3939 + 8515TIP3 OH244413 0.786 2.263 8.799 -0.1470 0.2814 0.1256 + 8515TIP3 H144414 0.849 2.192 8.792 0.3509 0.5616 1.4407 + 8515TIP3 H244415 0.822 2.333 8.745 0.3732 0.2308 0.4002 + 8516TIP3 OH244416 5.241 2.008 9.469 -0.1140 0.0457 -0.0391 + 8516TIP3 H144417 5.287 1.927 9.491 2.5694 1.2938 -0.7678 + 8516TIP3 H244418 5.183 2.023 9.544 0.5690 -1.6561 0.8797 + 8517TIP3 OH244419 1.440 4.645 9.186 0.0261 -0.0656 -0.0810 + 8517TIP3 H144420 1.462 4.728 9.228 -1.0962 0.4761 -0.5128 + 8517TIP3 H244421 1.476 4.579 9.244 1.8538 0.7163 -0.2435 + 8518TIP3 OH244422 1.961 1.018 8.337 -0.0011 -0.5380 -0.1819 + 8518TIP3 H144423 2.028 1.020 8.269 1.0276 -1.2928 0.7722 + 8518TIP3 H244424 1.940 0.925 8.346 -2.5313 -0.2224 -1.6979 + 8519TIP3 OH244425 4.911 2.219 0.741 -0.2018 0.5137 0.4437 + 8519TIP3 H144426 4.886 2.172 0.661 -0.9903 0.8696 0.4660 + 8519TIP3 H244427 4.832 2.269 0.764 1.1341 3.3077 -0.6047 + 8520TIP3 OH244428 0.357 1.326 8.820 0.4181 0.0108 0.1386 + 8520TIP3 H144429 0.442 1.295 8.789 1.3934 0.8857 1.7622 + 8520TIP3 H244430 0.293 1.278 8.768 1.8753 0.7793 -2.5561 + 8521TIP3 OH244431 2.190 6.683 0.883 0.3030 0.2048 0.2295 + 8521TIP3 H144432 2.149 6.630 0.952 -1.2009 0.7508 -0.2125 + 8521TIP3 H244433 2.137 6.763 0.879 1.9672 1.3724 0.2486 + 8522TIP3 OH244434 5.980 5.896 6.648 -0.3976 -0.0249 -0.5409 + 8522TIP3 H144435 5.888 5.922 6.635 -0.3934 0.8319 0.8632 + 8522TIP3 H244436 6.018 5.969 6.698 0.4798 -1.3314 0.7794 + 8523TIP3 OH244437 4.931 0.176 8.159 -0.4224 0.2403 -0.4396 + 8523TIP3 H144438 4.918 0.155 8.252 1.3640 -0.1314 -0.2223 + 8523TIP3 H244439 4.912 0.095 8.113 0.0968 -0.0093 -0.2328 + 8524TIP3 OH244440 3.464 5.317 7.130 0.2654 -0.0803 -0.3416 + 8524TIP3 H144441 3.397 5.308 7.197 0.8863 -0.1569 0.2773 + 8524TIP3 H244442 3.441 5.250 7.065 -0.1026 -0.2900 -0.0050 + 8525TIP3 OH244443 1.483 0.510 0.294 0.0435 0.1843 -0.3299 + 8525TIP3 H144444 1.455 0.419 0.297 -0.2139 0.1694 -2.1502 + 8525TIP3 H244445 1.421 0.557 0.350 -1.5273 -0.3566 -1.5588 + 8526TIP3 OH244446 3.450 3.020 1.261 -0.2398 -0.2472 -0.1630 + 8526TIP3 H144447 3.389 3.080 1.220 -0.8910 1.2869 2.7984 + 8526TIP3 H244448 3.397 2.968 1.322 1.1037 -0.0317 1.2638 + 8527TIP3 OH244449 3.466 2.616 8.605 -0.4183 -0.3603 0.3607 + 8527TIP3 H144450 3.508 2.541 8.646 1.8901 1.5748 1.7702 + 8527TIP3 H244451 3.503 2.619 8.517 -2.3371 -2.1643 -0.5956 + 8528TIP3 OH244452 6.432 0.323 1.703 -0.1590 -0.2687 -0.3147 + 8528TIP3 H144453 6.521 0.292 1.722 -0.5033 0.0551 2.1602 + 8528TIP3 H244454 6.431 0.414 1.730 -0.9144 0.1421 -1.6048 + 8529TIP3 OH244455 0.646 2.406 0.347 -0.0804 -0.0881 -0.2256 + 8529TIP3 H144456 0.623 2.326 0.301 -0.5478 -0.0046 -0.1368 + 8529TIP3 H244457 0.741 2.400 0.359 -0.1069 -0.6072 -0.2526 + 8530TIP3 OH244458 2.901 6.361 7.402 0.1322 0.3372 0.3830 + 8530TIP3 H144459 2.963 6.291 7.384 1.0338 1.4440 -0.9819 + 8530TIP3 H244460 2.954 6.440 7.408 -1.1046 1.3129 -0.7371 + 8531TIP3 OH244461 4.471 4.132 0.573 -0.3041 1.0593 0.7511 + 8531TIP3 H144462 4.388 4.135 0.621 -0.9679 0.8879 -0.3474 + 8531TIP3 H244463 4.470 4.212 0.519 0.1643 0.9662 0.5993 + 8532TIP3 OH244464 4.961 5.473 1.913 0.6100 0.3686 0.5315 + 8532TIP3 H144465 4.885 5.421 1.937 1.6770 -0.4630 2.3380 + 8532TIP3 H244466 4.936 5.564 1.933 0.3189 0.0252 1.8448 + 8533TIP3 OH244467 4.238 2.390 8.456 -0.5326 -0.8654 0.4325 + 8533TIP3 H144468 4.320 2.439 8.457 -1.2374 0.3384 0.2394 + 8533TIP3 H244469 4.263 2.302 8.426 0.4919 -0.1646 -0.8313 + 8534TIP3 OH244470 1.756 0.144 1.921 0.1488 -0.3216 0.8734 + 8534TIP3 H144471 1.777 0.179 2.008 -2.6877 -0.4076 1.7077 + 8534TIP3 H244472 1.660 0.144 1.918 0.1342 -0.1261 -2.3693 + 8535TIP3 OH244473 2.438 3.899 9.061 0.1245 0.4108 0.2772 + 8535TIP3 H144474 2.527 3.870 9.045 -0.3951 -0.2388 -1.7499 + 8535TIP3 H244475 2.445 3.964 9.131 2.0142 -0.4679 0.9609 + 8536TIP3 OH244476 1.314 0.878 0.801 -0.7723 -0.3050 0.1961 + 8536TIP3 H144477 1.335 0.805 0.858 1.1030 -0.2177 -0.3311 + 8536TIP3 H244478 1.219 0.872 0.788 -0.8350 -1.8609 1.1763 + 8537TIP3 OH244479 1.592 6.079 2.415 -0.2826 0.2898 -0.1386 + 8537TIP3 H144480 1.592 6.038 2.502 -1.0817 -1.5160 -0.9522 + 8537TIP3 H244481 1.662 6.144 2.420 0.4995 -0.6126 1.4763 + 8538TIP3 OH244482 2.994 3.873 1.729 0.5310 0.3219 -0.4737 + 8538TIP3 H144483 2.978 3.800 1.669 -1.7071 0.7454 -0.4508 + 8538TIP3 H244484 2.985 3.951 1.676 0.7993 0.6460 -0.0489 + 8539TIP3 OH244485 2.127 0.331 7.889 0.0518 0.2861 0.1393 + 8539TIP3 H144486 2.050 0.312 7.835 -0.8141 -0.6664 1.6543 + 8539TIP3 H244487 2.175 0.248 7.892 -0.7666 -0.1660 2.1289 + 8540TIP3 OH244488 5.778 2.043 7.712 0.5698 0.9745 0.8495 + 8540TIP3 H144489 5.737 2.036 7.626 -0.8150 0.3448 1.5215 + 8540TIP3 H244490 5.858 2.093 7.697 1.0190 -0.2126 -1.0093 + 8541TIP3 OH244491 0.513 4.201 1.337 -0.5848 -0.1211 0.2873 + 8541TIP3 H144492 0.505 4.233 1.247 -1.8052 0.1208 0.4657 + 8541TIP3 H244493 0.539 4.109 1.327 0.3774 0.2037 -0.2808 + 8542TIP3 OH244494 3.379 0.119 7.272 0.3654 0.2414 -0.5468 + 8542TIP3 H144495 3.467 0.127 7.235 1.5602 0.5740 2.1434 + 8542TIP3 H244496 3.391 0.129 7.366 -2.4773 -0.4993 0.0016 + 8543TIP3 OH244497 0.742 2.944 0.811 -0.3353 0.7620 0.1901 + 8543TIP3 H144498 0.796 2.869 0.786 -0.0623 0.7737 0.7383 + 8543TIP3 H244499 0.805 3.016 0.820 -0.4220 0.7493 0.9488 + 8544TIP3 OH244500 4.207 1.278 2.517 0.5123 -0.1300 -0.0709 + 8544TIP3 H144501 4.196 1.203 2.459 1.7320 0.2547 -0.8338 + 8544TIP3 H244502 4.251 1.242 2.594 -0.1680 -0.4423 0.1835 + 8545TIP3 OH244503 5.879 4.280 1.279 0.4242 0.0741 0.5286 + 8545TIP3 H144504 5.786 4.268 1.260 -0.1033 0.5203 2.5981 + 8545TIP3 H244505 5.885 4.274 1.374 1.9630 3.5720 0.7893 + 8546TIP3 OH244506 6.701 2.764 8.097 -0.3207 0.0364 0.2731 + 8546TIP3 H144507 6.618 2.718 8.108 1.1364 -3.1269 -0.8660 + 8546TIP3 H244508 6.739 2.766 8.185 0.3076 -2.6371 0.1439 + 8547TIP3 OH244509 5.977 4.015 1.578 0.0185 0.5996 0.0522 + 8547TIP3 H144510 5.983 3.920 1.575 2.9992 0.6687 0.6852 + 8547TIP3 H244511 5.970 4.036 1.671 0.3649 1.0171 -0.0115 + 8548TIP3 OH244512 1.419 3.003 9.031 0.4490 -0.0430 -0.1954 + 8548TIP3 H144513 1.399 2.912 9.009 1.0640 0.0558 -1.2060 + 8548TIP3 H244514 1.421 3.048 8.947 1.2245 0.6893 0.2057 + 8549TIP3 OH244515 0.520 6.029 2.514 0.4400 0.2122 -0.4639 + 8549TIP3 H144516 0.517 5.971 2.590 1.6980 -1.2221 -1.4568 + 8549TIP3 H244517 0.601 6.079 2.524 0.3634 0.3695 -0.6193 + 8550TIP3 OH244518 2.015 3.258 8.854 0.4072 0.2611 -0.6511 + 8550TIP3 H144519 1.978 3.343 8.877 -0.2930 -0.6907 2.2096 + 8550TIP3 H244520 2.050 3.224 8.937 1.8458 -1.6863 -1.9700 + 8551TIP3 OH244521 1.821 6.391 0.501 0.0394 0.5918 -0.1239 + 8551TIP3 H144522 1.784 6.403 0.589 0.2534 -1.2711 0.2702 + 8551TIP3 H244523 1.822 6.478 0.463 0.4337 1.5306 1.9280 + 8552TIP3 OH244524 3.092 5.879 1.740 0.2127 -0.8822 0.2287 + 8552TIP3 H144525 3.001 5.854 1.756 0.1821 -0.8585 0.0950 + 8552TIP3 H244526 3.142 5.799 1.752 0.2821 -0.7069 1.1913 + 8553TIP3 OH244527 6.103 5.157 0.800 0.6233 0.1581 -0.6579 + 8553TIP3 H144528 6.036 5.190 0.860 -0.1349 0.8201 -1.8122 + 8553TIP3 H244529 6.183 5.202 0.826 0.2546 0.6037 -0.2704 + 8554TIP3 OH244530 4.630 0.932 3.149 -0.1846 0.6011 -0.6481 + 8554TIP3 H144531 4.570 0.924 3.222 1.7567 0.1920 0.9939 + 8554TIP3 H244532 4.620 1.022 3.119 -0.4781 1.0106 0.6276 + 8555TIP3 OH244533 6.470 4.570 1.300 -0.2009 0.4383 0.8505 + 8555TIP3 H144534 6.540 4.515 1.336 -0.4451 -0.3373 0.1487 + 8555TIP3 H244535 6.389 4.528 1.330 -0.3907 0.3240 0.1799 + 8556TIP3 OH244536 0.865 5.739 2.641 -0.5427 0.1974 0.2550 + 8556TIP3 H144537 0.914 5.686 2.704 -0.5225 -1.3216 -0.9850 + 8556TIP3 H244538 0.860 5.826 2.682 1.7255 -0.0362 1.1782 + 8557TIP3 OH244539 5.089 2.774 8.514 0.3066 -0.0407 0.1310 + 8557TIP3 H144540 5.049 2.854 8.479 -0.4297 -0.0229 0.9854 + 8557TIP3 H244541 5.118 2.798 8.601 1.5968 -0.2553 -0.2179 + 8558TIP3 OH244542 5.428 1.773 2.196 -0.2086 0.4560 0.4206 + 8558TIP3 H144543 5.462 1.840 2.137 0.4602 -0.8271 -0.7072 + 8558TIP3 H244544 5.479 1.784 2.276 -1.6030 2.6730 1.0928 + 8559TIP3 OH244545 5.393 5.681 2.252 -0.0369 -0.2683 -0.4855 + 8559TIP3 H144546 5.484 5.671 2.223 -0.5231 -1.3922 -1.6994 + 8559TIP3 H244547 5.397 5.750 2.318 1.6544 -0.0855 -0.7298 + 8560TIP3 OH244548 2.242 5.783 2.119 -0.1293 0.0735 0.2157 + 8560TIP3 H144549 2.223 5.792 2.026 -0.6297 -1.0130 0.1960 + 8560TIP3 H244550 2.218 5.693 2.139 -0.8271 0.5489 1.5928 + 8561TIP3 OH244551 3.411 2.266 1.889 0.9757 0.3145 0.0069 + 8561TIP3 H144552 3.437 2.357 1.902 2.2903 -0.2694 1.7103 + 8561TIP3 H244553 3.486 2.215 1.918 -0.0244 -1.3413 -0.2033 + 8562TIP3 OH244554 1.613 4.497 8.763 0.1223 -0.2832 0.6088 + 8562TIP3 H144555 1.588 4.446 8.840 -0.2006 -0.7972 0.1756 + 8562TIP3 H244556 1.707 4.480 8.752 0.2607 0.1227 1.1230 + 8563TIP3 OH244557 5.660 3.254 8.835 -0.4663 -0.0685 -0.4026 + 8563TIP3 H144558 5.643 3.251 8.929 -0.3195 0.0281 -0.3731 + 8563TIP3 H244559 5.666 3.162 8.809 1.8506 -0.1220 0.1023 + 8564TIP3 OH244560 4.850 4.680 9.695 0.5179 -0.5286 0.4252 + 8564TIP3 H144561 4.860 4.668 9.600 1.2792 -3.9670 0.8262 + 8564TIP3 H244562 4.757 4.665 9.711 0.0690 1.5992 0.1320 + 8565TIP3 OH244563 2.032 2.994 8.724 -0.0129 0.0966 0.0001 + 8565TIP3 H144564 1.953 2.958 8.763 1.3828 -1.8503 1.2490 + 8565TIP3 H244565 2.033 3.086 8.751 -0.6423 -0.4534 2.0819 + 8566TIP3 OH244566 1.708 1.009 7.842 0.1468 -0.1670 -0.6131 + 8566TIP3 H144567 1.709 1.079 7.777 -0.9485 1.2435 0.8120 + 8566TIP3 H244568 1.800 0.992 7.860 0.4409 1.3141 -0.5954 + 8567TIP3 OH244569 3.011 4.740 8.443 -0.0111 0.2530 0.1637 + 8567TIP3 H144570 3.039 4.649 8.444 -1.4310 -0.2091 1.5578 + 8567TIP3 H244571 2.985 4.759 8.533 0.9778 2.2975 0.0881 + 8568TIP3 OH244572 0.190 1.679 8.965 0.8226 -0.0445 -0.3317 + 8568TIP3 H144573 0.188 1.661 9.059 1.4318 1.0337 -0.0944 + 8568TIP3 H244574 0.116 1.630 8.929 -0.1458 0.4612 0.8864 + 8569TIP3 OH244575 1.512 3.666 2.983 -0.1830 -0.4604 -0.0210 + 8569TIP3 H144576 1.583 3.665 2.919 1.1979 -1.3901 1.4206 + 8569TIP3 H244577 1.501 3.758 3.005 0.4898 -0.2874 -0.3769 + 8570TIP3 OH244578 5.343 3.056 1.965 0.1849 0.5130 -0.4899 + 8570TIP3 H144579 5.321 3.112 2.040 0.6836 1.3599 -0.9621 + 8570TIP3 H244580 5.279 2.986 1.968 -0.9984 1.5748 -0.3957 + 8571TIP3 OH244581 5.186 5.220 7.051 0.0892 0.3644 0.8242 + 8571TIP3 H144582 5.205 5.244 7.142 -2.2560 3.8449 0.6010 + 8571TIP3 H244583 5.246 5.273 6.999 -0.2949 0.3501 0.3580 + 8572TIP3 OH244584 5.099 1.789 0.036 -1.0564 -0.0822 0.1295 + 8572TIP3 H144585 5.127 1.806 0.126 -0.6889 -0.8135 0.1643 + 8572TIP3 H244586 5.040 1.714 0.043 0.7544 -1.6474 -0.4625 + 8573TIP3 OH244587 6.438 4.605 8.641 0.0615 -0.3813 0.1425 + 8573TIP3 H144588 6.402 4.631 8.727 1.8044 3.3370 -0.0736 + 8573TIP3 H244589 6.369 4.629 8.579 -0.3621 -1.1513 0.2916 + 8574TIP3 OH244590 4.043 3.883 7.767 0.0791 -0.0048 0.6760 + 8574TIP3 H144591 4.090 3.966 7.757 0.7763 -0.7096 -3.8534 + 8574TIP3 H244592 4.099 3.830 7.824 2.4172 0.8360 -0.7007 + 8575TIP3 OH244593 5.283 6.431 0.293 -0.2771 -0.4160 -0.3064 + 8575TIP3 H144594 5.297 6.337 0.287 0.5282 -0.1981 -3.0312 + 8575TIP3 H244595 5.371 6.468 0.297 -0.5227 0.2915 -1.2412 + 8576TIP3 OH244596 1.862 2.494 9.914 -0.1028 -0.0767 -0.0232 + 8576TIP3 H144597 1.811 2.491 9.995 1.7961 1.0299 1.2994 + 8576TIP3 H244598 1.915 2.414 9.917 -1.0182 -0.7365 -0.9050 + 8577TIP3 OH244599 2.009 6.704 1.400 0.0234 0.0569 0.3727 + 8577TIP3 H144600 2.003 6.665 1.487 -0.4239 -0.3002 0.1868 + 8577TIP3 H244601 1.996 6.798 1.416 2.2870 0.3210 0.9579 + 8578TIP3 OH244602 6.163 1.925 0.330 0.1868 -0.6777 -0.2484 + 8578TIP3 H144603 6.250 1.963 0.319 0.2479 -0.9616 -0.7650 + 8578TIP3 H244604 6.173 1.834 0.304 -0.0188 -0.9961 0.7408 + 8579TIP3 OH244605 1.969 1.306 9.074 -0.1281 -0.2112 0.2111 + 8579TIP3 H144606 1.945 1.242 9.007 -0.3740 -0.0178 0.1125 + 8579TIP3 H244607 1.923 1.277 9.152 0.3536 -0.5759 0.3624 + 8580TIP3 OH244608 3.616 4.911 7.666 -0.0368 0.1939 0.3018 + 8580TIP3 H144609 3.614 4.874 7.754 1.8339 1.1996 0.8189 + 8580TIP3 H244610 3.554 4.984 7.669 -0.9749 -0.5925 0.3636 + 8581TIP3 OH244611 2.703 1.102 9.590 -0.2888 0.4836 0.4312 + 8581TIP3 H144612 2.644 1.178 9.590 0.8152 1.4393 -1.7892 + 8581TIP3 H244613 2.654 1.034 9.544 0.3797 1.4392 -1.8898 + 8582TIP3 OH244614 1.618 2.402 2.244 0.5263 -0.0565 -0.5537 + 8582TIP3 H144615 1.709 2.387 2.270 1.1840 3.3115 -0.4627 + 8582TIP3 H244616 1.583 2.459 2.313 -0.5736 1.4163 -2.2503 + 8583TIP3 OH244617 0.031 0.580 9.059 -0.3552 0.7899 -0.2376 + 8583TIP3 H144618 -0.037 0.560 8.995 0.2837 -2.0879 -0.1235 + 8583TIP3 H244619 0.093 0.507 9.053 0.2626 0.9170 2.9173 + 8584TIP3 OH244620 4.640 3.716 9.780 -0.0350 -0.7688 -0.1098 + 8584TIP3 H144621 4.696 3.712 9.857 -0.5798 1.4278 0.4586 + 8584TIP3 H244622 4.684 3.776 9.720 -1.6069 0.8205 0.2523 + 8585TIP3 OH244623 1.662 5.545 1.158 -0.5835 -0.3239 0.1986 + 8585TIP3 H144624 1.642 5.456 1.188 1.3871 -0.9277 -0.1080 + 8585TIP3 H244625 1.648 5.541 1.063 1.9341 -1.1231 -0.2159 + 8586TIP3 OH244626 1.568 0.315 0.460 0.4829 0.1168 -0.0911 + 8586TIP3 H144627 1.659 0.314 0.489 0.0672 0.0271 1.2993 + 8586TIP3 H244628 1.519 0.341 0.539 -0.7371 -0.3868 -0.6714 + 8587TIP3 OH244629 6.147 1.309 2.585 0.5188 -0.6799 -0.5966 + 8587TIP3 H144630 6.186 1.247 2.647 0.3570 0.3115 0.5350 + 8587TIP3 H244631 6.189 1.392 2.605 -0.3221 -0.1248 -1.0977 + 8588TIP3 OH244632 5.705 0.252 2.990 0.0034 -0.3382 -0.1479 + 8588TIP3 H144633 5.742 0.339 3.002 0.0792 -0.5377 1.2475 + 8588TIP3 H244634 5.611 0.266 2.983 0.0303 -0.1333 -0.0962 + 8589TIP3 OH244635 3.664 0.039 9.806 0.4188 -0.4541 -0.0141 + 8589TIP3 H144636 3.576 0.012 9.830 0.3319 -0.2198 -0.0643 + 8589TIP3 H244637 3.719 0.007 9.878 0.3735 -1.0878 -0.2640 + 8590TIP3 OH244638 2.465 4.611 8.221 -0.6901 -0.4077 0.9616 + 8590TIP3 H144639 2.414 4.580 8.296 -1.1603 0.6351 1.0856 + 8590TIP3 H244640 2.494 4.699 8.246 -0.2081 -0.3465 0.2206 + 8591TIP3 OH244641 1.085 0.405 8.612 -0.2869 0.7567 -0.6506 + 8591TIP3 H144642 1.005 0.356 8.590 1.0308 -1.6904 -0.3882 + 8591TIP3 H244643 1.115 0.441 8.528 -0.2259 -0.6560 -1.2647 + 8592TIP3 OH244644 3.019 0.516 8.914 -1.2176 -0.0261 -0.3364 + 8592TIP3 H144645 3.085 0.545 8.852 -1.8958 2.1050 -0.1378 + 8592TIP3 H244646 3.037 0.423 8.927 1.4415 0.3781 -0.6313 + 8593TIP3 OH244647 0.577 0.069 0.993 0.3770 -0.1725 -0.2881 + 8593TIP3 H144648 0.499 0.125 1.001 0.7757 0.4284 -0.5341 + 8593TIP3 H244649 0.574 0.012 1.070 1.1183 1.6716 1.1878 + 8594TIP3 OH244650 1.157 5.897 1.726 -0.6305 -0.0879 -0.6022 + 8594TIP3 H144651 1.241 5.908 1.682 -1.0994 1.4177 -1.1749 + 8594TIP3 H244652 1.172 5.932 1.814 -0.6073 0.0268 -0.6512 + 8595TIP3 OH244653 5.802 0.767 1.175 -0.5144 0.0872 0.5768 + 8595TIP3 H144654 5.795 0.768 1.080 0.3249 -1.4586 0.4693 + 8595TIP3 H244655 5.719 0.803 1.206 -0.8461 0.4739 -0.7218 + 8596TIP3 OH244656 5.139 3.402 2.665 -0.0086 -0.4342 -0.0543 + 8596TIP3 H144657 5.176 3.417 2.752 0.6469 -0.0563 -0.3895 + 8596TIP3 H244658 5.122 3.490 2.631 2.6297 -0.3883 -1.5131 + 8597TIP3 OH244659 2.966 4.122 8.328 0.0107 -0.2318 -0.2926 + 8597TIP3 H144660 2.887 4.084 8.289 0.5961 1.0483 -2.9705 + 8597TIP3 H244661 2.935 4.203 8.370 -0.3110 -0.5123 0.0208 + 8598TIP3 OH244662 1.314 1.065 8.090 0.2750 -0.1268 0.1018 + 8598TIP3 H144663 1.249 0.995 8.077 0.8378 -0.5709 -0.3959 + 8598TIP3 H244664 1.270 1.144 8.061 -0.9659 0.0283 2.2081 + 8599TIP3 OH244665 5.581 2.099 7.897 0.0998 0.3687 0.2496 + 8599TIP3 H144666 5.593 2.185 7.936 0.5063 0.2599 0.3680 + 8599TIP3 H244667 5.657 2.088 7.840 0.9140 -0.5741 1.4569 + 8600TIP3 OH244668 1.639 2.903 2.543 -0.2867 -0.1399 0.0708 + 8600TIP3 H144669 1.728 2.918 2.574 -0.6350 0.1788 0.9478 + 8600TIP3 H244670 1.592 2.870 2.620 -0.9151 -0.3545 -0.3945 + 8601TIP3 OH244671 1.522 5.276 7.889 -0.1893 0.4258 0.1657 + 8601TIP3 H144672 1.587 5.335 7.852 -0.1698 1.5181 1.8300 + 8601TIP3 H244673 1.438 5.320 7.874 -0.2664 0.4177 0.5603 + 8602TIP3 OH244674 1.194 0.113 7.282 0.4436 0.4089 0.4180 + 8602TIP3 H144675 1.244 0.043 7.325 -0.3565 0.4058 1.3712 + 8602TIP3 H244676 1.222 0.193 7.326 0.2163 0.5088 0.3804 + 8603TIP3 OH244677 5.420 6.694 0.937 -0.3699 0.1030 0.7542 + 8603TIP3 H144678 5.358 6.705 0.864 -0.5723 -1.6635 0.6337 + 8603TIP3 H244679 5.505 6.718 0.899 -0.7861 1.4770 0.6172 + 8604TIP3 OH244680 4.708 4.738 1.173 0.1885 -0.0662 0.1529 + 8604TIP3 H144681 4.665 4.783 1.246 -0.7563 1.2825 -1.1562 + 8604TIP3 H244682 4.793 4.781 1.166 0.7666 -0.9990 1.1572 + 8605TIP3 OH244683 5.493 2.305 1.933 0.7236 0.0585 0.2266 + 8605TIP3 H144684 5.493 2.377 1.995 -1.8934 0.3264 0.0136 + 8605TIP3 H244685 5.580 2.266 1.941 1.9156 2.6584 0.9854 + 8606TIP3 OH244686 6.051 2.865 1.373 -0.1172 -0.0840 -0.0025 + 8606TIP3 H144687 5.995 2.930 1.332 0.1673 0.9546 1.1869 + 8606TIP3 H244688 6.067 2.899 1.461 -0.2741 -1.9533 0.7983 + 8607TIP3 OH244689 2.665 3.076 0.027 -0.3036 -0.1303 0.5163 + 8607TIP3 H144690 2.648 3.168 0.045 2.4017 0.4012 0.7699 + 8607TIP3 H244691 2.642 3.031 0.109 -1.1724 0.3511 0.5502 + 8608TIP3 OH244692 0.890 1.406 0.913 -0.1850 -0.7298 -0.4296 + 8608TIP3 H144693 0.890 1.402 0.817 0.0090 -0.8169 -0.4242 + 8608TIP3 H244694 0.971 1.364 0.939 0.6985 0.9494 -0.3034 + 8609TIP3 OH244695 1.674 3.294 7.876 0.1714 -0.3723 -0.4705 + 8609TIP3 H144696 1.637 3.372 7.917 0.3399 -0.6247 0.1680 + 8609TIP3 H244697 1.707 3.325 7.792 -0.4603 0.0884 -0.5619 + 8610TIP3 OH244698 4.468 2.413 8.189 0.0096 0.5490 0.1645 + 8610TIP3 H144699 4.555 2.434 8.220 -0.2265 1.3909 0.2790 + 8610TIP3 H244700 4.438 2.342 8.246 -0.3696 1.9656 1.8116 + 8611TIP3 OH244701 0.833 5.762 6.603 0.2770 0.2221 -0.0942 + 8611TIP3 H144702 0.903 5.716 6.556 1.5332 -0.8408 2.5800 + 8611TIP3 H244703 0.753 5.717 6.577 1.0175 -0.8655 -0.5838 + 8612TIP3 OH244704 3.070 3.819 7.587 0.3191 1.0565 0.1730 + 8612TIP3 H144705 3.024 3.881 7.530 1.6794 0.3699 -1.7806 + 8612TIP3 H244706 3.132 3.873 7.635 -0.8913 1.6617 1.1164 + 8613TIP3 OH244707 1.432 5.511 8.738 -0.0623 -0.0985 -0.6373 + 8613TIP3 H144708 1.513 5.464 8.720 0.7144 1.7084 -2.2438 + 8613TIP3 H244709 1.452 5.567 8.813 0.0701 0.0871 -0.8109 + 8614TIP3 OH244710 3.662 3.719 6.499 -0.0433 0.7789 0.5463 + 8614TIP3 H144711 3.648 3.773 6.576 -1.5391 -1.5926 2.0712 + 8614TIP3 H244712 3.577 3.718 6.454 -1.1327 -2.6321 2.2907 + 8615TIP3 OH244713 3.629 1.301 8.374 0.6479 -0.6380 0.4073 + 8615TIP3 H144714 3.700 1.343 8.423 0.8754 1.7405 -1.7606 + 8615TIP3 H244715 3.671 1.266 8.296 -0.3657 -0.2752 -0.3204 + 8616TIP3 OH244716 4.884 2.450 1.960 -0.5220 -0.0781 -0.1907 + 8616TIP3 H144717 4.798 2.453 1.919 -0.6172 -1.2538 -0.1113 + 8616TIP3 H244718 4.871 2.399 2.040 0.3081 -0.6013 -0.3685 + 8617TIP3 OH244719 2.385 6.427 0.655 -0.0720 0.1501 0.5807 + 8617TIP3 H144720 2.376 6.357 0.590 0.5791 0.8908 -0.3445 + 8617TIP3 H244721 2.367 6.384 0.739 1.2572 -1.3611 0.1528 + 8618TIP3 OH244722 6.129 4.387 1.604 0.4398 0.5688 0.0382 + 8618TIP3 H144723 6.140 4.440 1.525 0.3887 1.0004 0.3154 + 8618TIP3 H244724 6.203 4.327 1.604 -0.1573 -0.2058 -0.9230 + 8619TIP3 OH244725 1.823 4.058 8.213 0.1865 -0.4740 1.0632 + 8619TIP3 H144726 1.866 4.087 8.133 0.2894 0.2745 1.3815 + 8619TIP3 H244727 1.763 3.989 8.185 -0.2894 0.2641 0.2443 + 8620TIP3 OH244728 6.383 4.341 1.771 -0.3171 0.0723 0.5488 + 8620TIP3 H144729 6.467 4.311 1.805 -0.8510 1.0161 2.8511 + 8620TIP3 H244730 6.328 4.354 1.848 -1.4376 2.9247 -0.5803 + 8621TIP3 OH244731 6.193 2.727 1.192 -0.1188 0.1252 0.2781 + 8621TIP3 H144732 6.181 2.769 1.277 -0.8516 -1.8970 1.2402 + 8621TIP3 H244733 6.122 2.761 1.138 0.3900 1.4739 0.4086 + 8622TIP3 OH244734 6.478 0.312 8.639 -0.2375 -0.2057 -0.1570 + 8622TIP3 H144735 6.398 0.299 8.588 -0.7392 1.3340 0.1590 + 8622TIP3 H244736 6.530 0.373 8.587 0.0781 -0.0854 0.2917 + 8623TIP3 OH244737 2.623 1.958 8.146 0.1726 -0.4774 -0.2072 + 8623TIP3 H144738 2.538 1.917 8.163 1.6174 -2.8513 2.1931 + 8623TIP3 H244739 2.615 1.994 8.058 -2.1205 -3.9914 -1.6838 + 8624TIP3 OH244740 2.623 4.454 6.905 0.2991 -0.7023 0.3089 + 8624TIP3 H144741 2.605 4.461 6.812 0.4581 -1.4538 0.2156 + 8624TIP3 H244742 2.705 4.405 6.911 -0.4955 -2.0433 0.8618 + 8625TIP3 OH244743 1.446 0.978 0.253 0.2240 0.0428 -0.0252 + 8625TIP3 H144744 1.496 0.922 0.312 2.2704 3.0767 1.4033 + 8625TIP3 H244745 1.505 0.994 0.180 0.3147 1.4582 0.3278 + 8626TIP3 OH244746 6.447 6.687 1.685 -0.4625 0.0644 -0.5695 + 8626TIP3 H144747 6.511 6.626 1.721 -0.3045 -0.0449 -1.0196 + 8626TIP3 H244748 6.365 6.665 1.728 -0.0039 0.8859 0.8001 + 8627TIP3 OH244749 5.223 2.583 1.958 0.2776 -0.0240 0.2593 + 8627TIP3 H144750 5.240 2.676 1.948 -1.5606 0.2548 -0.8636 + 8627TIP3 H244751 5.208 2.571 2.052 -1.5903 1.2952 0.1947 + 8628TIP3 OH244752 3.177 0.858 8.223 -0.2881 -0.3278 -0.0258 + 8628TIP3 H144753 3.186 0.765 8.201 1.3993 -0.1287 -0.3551 + 8628TIP3 H244754 3.206 0.864 8.314 -0.2786 -0.1111 -0.0435 + 8629TIP3 OH244755 4.535 0.206 0.901 0.0128 -0.2538 0.1507 + 8629TIP3 H144756 4.496 0.287 0.870 0.9204 -0.0288 -0.4620 + 8629TIP3 H244757 4.522 0.144 0.830 1.7554 0.1553 -0.5895 + 8630TIP3 OH244758 2.496 4.600 9.375 0.3868 -0.0951 -0.8351 + 8630TIP3 H144759 2.515 4.639 9.290 -0.4672 0.1632 -0.9154 + 8630TIP3 H244760 2.516 4.507 9.364 -0.3685 -0.1898 -1.5364 + 8631TIP3 OH244761 2.280 5.804 9.068 -0.2913 -0.0168 0.4145 + 8631TIP3 H144762 2.370 5.832 9.052 0.3539 -1.1441 1.8106 + 8631TIP3 H244763 2.226 5.866 9.020 1.2359 0.6078 -0.5504 + 8632TIP3 OH244764 3.070 6.464 8.980 0.9070 -0.4473 0.4759 + 8632TIP3 H144765 3.063 6.369 8.988 0.3895 -0.4499 0.0405 + 8632TIP3 H244766 3.148 6.486 9.031 1.5175 -1.1909 -0.1156 + 8633TIP3 OH244767 0.661 3.153 1.389 0.2209 -0.1005 -0.0784 + 8633TIP3 H144768 0.683 3.091 1.458 1.7769 -1.4143 -1.6302 + 8633TIP3 H244769 0.568 3.138 1.372 0.1083 -0.5942 0.9057 + 8634TIP3 OH244770 5.627 1.657 0.059 -0.3276 0.3038 -0.1776 + 8634TIP3 H144771 5.620 1.600 -0.017 2.0582 1.3310 -1.2636 + 8634TIP3 H244772 5.721 1.662 0.077 -0.6821 1.7242 1.5545 + 8635TIP3 OH244773 1.537 0.402 9.862 -0.6686 0.2094 0.3093 + 8635TIP3 H144774 1.464 0.401 9.923 -0.3132 -1.6673 0.7716 + 8635TIP3 H244775 1.499 0.433 9.780 -1.9218 -0.4492 0.6183 + 8636TIP3 OH244776 4.262 0.121 9.317 0.8768 0.1033 0.4996 + 8636TIP3 H144777 4.197 0.178 9.360 1.5210 1.0871 0.1842 + 8636TIP3 H244778 4.275 0.161 9.231 0.7122 -1.0155 -0.0600 + 8637TIP3 OH244779 2.056 6.645 2.187 -0.0287 0.8642 -0.5232 + 8637TIP3 H144780 2.149 6.647 2.211 -0.2645 -1.9720 1.0934 + 8637TIP3 H244781 2.015 6.713 2.241 0.9177 1.3651 -0.4230 + 8638TIP3 OH244782 6.494 5.033 1.820 -0.4454 0.0300 0.0261 + 8638TIP3 H144783 6.425 5.086 1.781 0.4323 0.8388 -0.4508 + 8638TIP3 H244784 6.482 5.043 1.914 -0.9544 0.1970 -0.0559 + 8639TIP3 OH244785 5.061 1.157 9.304 0.2095 -0.0349 0.1825 + 8639TIP3 H144786 5.036 1.073 9.342 -0.9025 1.1125 2.1657 + 8639TIP3 H244787 4.978 1.194 9.271 0.7091 0.2110 -0.8291 + 8640TIP3 OH244788 4.343 6.002 0.286 0.3754 0.4955 0.4205 + 8640TIP3 H144789 4.430 6.042 0.286 1.1437 -1.0945 0.9354 + 8640TIP3 H244790 4.311 6.015 0.197 1.5611 0.2688 -0.0667 + 8641TIP3 OH244791 4.572 4.946 9.002 -0.4772 0.1940 0.0133 + 8641TIP3 H144792 4.549 4.864 8.958 1.3829 -0.6739 0.5573 + 8641TIP3 H244793 4.587 4.921 9.093 2.7102 0.5498 -0.3064 + 8642TIP3 OH244794 1.365 5.303 2.494 -0.1227 0.8996 0.3071 + 8642TIP3 H144795 1.317 5.377 2.531 0.1848 0.8246 0.8762 + 8642TIP3 H244796 1.300 5.256 2.441 -0.4944 1.1958 0.4951 + 8643TIP3 OH244797 3.041 3.103 7.623 -0.0538 -0.0376 0.0955 + 8643TIP3 H144798 3.066 3.184 7.668 -0.1389 -1.2301 2.4255 + 8643TIP3 H244799 3.063 3.034 7.684 -1.8211 -1.6664 -1.0070 + 8644TIP3 OH244800 2.982 5.842 1.471 -0.4649 0.7483 -0.9773 + 8644TIP3 H144801 2.984 5.838 1.566 -0.0289 0.1918 -1.0083 + 8644TIP3 H244802 3.073 5.831 1.443 -0.6798 0.1611 -1.4781 + 8645TIP3 OH244803 2.775 4.004 0.718 -0.3190 0.0202 0.0526 + 8645TIP3 H144804 2.745 4.054 0.643 -0.2826 1.3941 0.9243 + 8645TIP3 H244805 2.855 4.048 0.747 -0.3698 -0.4341 0.9411 + 8646TIP3 OH244806 2.360 0.516 0.051 0.4065 -0.1325 -0.4708 + 8646TIP3 H144807 2.316 0.518 0.136 2.3593 1.1839 0.5984 + 8646TIP3 H244808 2.378 0.424 0.035 -0.6939 -0.4713 0.1447 + 8647TIP3 OH244809 1.389 3.648 2.406 -0.2897 0.2097 0.2320 + 8647TIP3 H144810 1.297 3.657 2.380 -0.9748 2.2703 2.8819 + 8647TIP3 H244811 1.387 3.590 2.482 0.4369 1.1070 0.9606 + 8648TIP3 OH244812 5.699 4.076 7.483 0.5110 0.4769 0.7271 + 8648TIP3 H144813 5.784 4.085 7.440 0.2979 -0.7866 -0.0130 + 8648TIP3 H244814 5.719 4.029 7.565 0.4979 -0.1654 0.3728 + 8649TIP3 OH244815 3.661 3.546 1.344 -0.2040 0.8183 -0.2976 + 8649TIP3 H144816 3.683 3.461 1.383 -1.2692 1.0666 0.9293 + 8649TIP3 H244817 3.674 3.534 1.250 0.0989 -0.5648 -0.0973 + 8650TIP3 OH244818 5.292 3.726 9.818 -0.2380 0.1827 -0.4016 + 8650TIP3 H144819 5.316 3.742 9.727 1.3402 1.3569 0.1913 + 8650TIP3 H244820 5.217 3.784 9.833 0.4717 1.1547 -0.5250 + 8651TIP3 OH244821 5.439 2.541 9.379 -0.1496 -0.6344 -0.5452 + 8651TIP3 H144822 5.489 2.592 9.443 -1.2741 -0.4618 0.2143 + 8651TIP3 H244823 5.490 2.548 9.298 0.1054 1.0708 -0.2775 + 8652TIP3 OH244824 2.000 4.973 9.238 0.1629 -0.3070 -0.3125 + 8652TIP3 H144825 2.021 4.891 9.192 -0.3050 -1.4354 1.4036 + 8652TIP3 H244826 2.079 4.993 9.289 0.1497 0.1447 -0.4596 + 8653TIP3 OH244827 6.565 4.417 2.001 0.6127 -0.3729 0.1015 + 8653TIP3 H144828 6.498 4.348 2.003 -1.3983 1.3217 -2.5769 + 8653TIP3 H244829 6.520 4.495 2.032 2.2700 0.2529 1.0703 + 8654TIP3 OH244830 5.056 2.725 7.986 -0.2814 -0.2839 -0.2914 + 8654TIP3 H144831 4.983 2.786 7.978 0.3444 0.6165 0.5930 + 8654TIP3 H244832 5.017 2.646 8.021 -0.7274 0.4451 0.9114 + 8655TIP3 OH244833 1.099 4.385 8.165 0.0060 0.0819 -0.4945 + 8655TIP3 H144834 1.060 4.299 8.146 -0.4615 0.8267 -3.4281 + 8655TIP3 H244835 1.024 4.443 8.178 0.2998 0.3183 0.1823 + 8656TIP3 OH244836 3.006 3.193 1.427 0.3487 0.5077 0.3221 + 8656TIP3 H144837 2.991 3.105 1.462 0.8150 0.3099 0.0282 + 8656TIP3 H244838 3.000 3.182 1.332 -1.4574 1.1422 0.3179 + 8657TIP3 OH244839 2.835 4.888 1.252 -0.8883 -0.5988 0.1136 + 8657TIP3 H144840 2.749 4.930 1.242 -0.7825 -0.4268 -0.0922 + 8657TIP3 H244841 2.865 4.874 1.162 -1.1384 -1.5737 0.1791 + 8658TIP3 OH244842 1.953 5.646 0.931 0.0547 -0.0532 0.2807 + 8658TIP3 H144843 1.960 5.718 0.994 1.8337 1.7773 -1.8467 + 8658TIP3 H244844 1.911 5.685 0.855 -0.6694 -1.8124 -0.2722 + 8659TIP3 OH244845 4.323 4.537 0.692 -0.3145 0.2424 -0.1519 + 8659TIP3 H144846 4.232 4.543 0.723 -0.2430 -1.0243 0.3629 + 8659TIP3 H244847 4.322 4.582 0.608 -1.4294 0.2680 -0.1433 + 8660TIP3 OH244848 3.664 6.516 2.578 0.2318 -0.9191 0.1154 + 8660TIP3 H144849 3.629 6.489 2.663 -3.6350 -0.3633 -1.1015 + 8660TIP3 H244850 3.683 6.609 2.588 0.8505 -1.0983 0.6457 + 8661TIP3 OH244851 2.283 0.776 2.220 -0.2994 0.0810 -0.0411 + 8661TIP3 H144852 2.209 0.814 2.267 1.8721 2.2912 1.8696 + 8661TIP3 H244853 2.285 0.684 2.246 -1.3645 0.3936 1.2044 + 8662TIP3 OH244854 4.699 4.582 0.918 -0.5783 0.0418 0.3306 + 8662TIP3 H144855 4.709 4.619 1.006 0.0041 0.0274 0.2715 + 8662TIP3 H244856 4.787 4.584 0.881 -1.1209 1.9630 -1.0123 + 8663TIP3 OH244857 5.033 5.644 6.748 0.3212 -0.4440 0.1436 + 8663TIP3 H144858 5.119 5.630 6.788 0.8743 0.8941 -0.5201 + 8663TIP3 H244859 5.017 5.738 6.757 -0.3501 -0.4090 -1.1585 + 8664TIP3 OH244860 5.957 6.060 1.710 -0.1041 -0.1865 -0.2299 + 8664TIP3 H144861 5.960 6.005 1.789 0.5376 -0.0108 -0.1260 + 8664TIP3 H244862 5.962 5.999 1.637 0.1033 -0.3023 -0.1197 + 8665TIP3 OH244863 3.662 5.008 9.337 -0.5748 0.2738 0.2391 + 8665TIP3 H144864 3.614 4.960 9.406 -0.6994 2.4392 1.7499 + 8665TIP3 H244865 3.750 4.971 9.339 -0.5618 0.3302 1.6230 + 8666TIP3 OH244866 0.523 3.916 9.731 -0.1260 0.4611 -0.7907 + 8666TIP3 H144867 0.469 3.946 9.658 0.2478 0.5260 -1.0404 + 8666TIP3 H244868 0.493 3.826 9.747 1.9472 -0.7613 -3.1352 + 8667TIP3 OH244869 4.051 4.542 0.732 0.2750 0.0185 0.2033 + 8667TIP3 H144870 3.997 4.568 0.807 -0.2865 -0.1993 -0.1218 + 8667TIP3 H244871 4.016 4.592 0.658 0.5704 -0.0666 0.0029 + 8668TIP3 OH244872 3.574 2.127 3.222 0.3945 0.3764 -0.0829 + 8668TIP3 H144873 3.487 2.098 3.249 0.6814 -0.1538 0.3016 + 8668TIP3 H244874 3.558 2.193 3.155 -0.3087 -0.4438 -0.7591 + 8669TIP3 OH244875 6.294 6.277 0.893 0.1773 -0.1334 -0.7323 + 8669TIP3 H144876 6.363 6.236 0.945 0.4883 -1.1136 -1.8697 + 8669TIP3 H244877 6.328 6.363 0.871 0.8182 -0.4105 -0.8415 + 8670TIP3 OH244878 4.896 4.656 8.350 0.0393 0.0954 -0.0151 + 8670TIP3 H144879 4.838 4.615 8.413 -1.4098 0.6018 -0.9682 + 8670TIP3 H244880 4.943 4.582 8.310 1.3042 -0.1992 1.8889 + 8671TIP3 OH244881 5.231 3.204 2.181 -0.1945 -0.0590 0.2933 + 8671TIP3 H144882 5.254 3.295 2.201 0.4709 0.3355 -2.0061 + 8671TIP3 H244883 5.187 3.172 2.260 1.4007 1.6008 1.9365 + 8672TIP3 OH244884 1.064 3.722 9.392 0.0277 -0.7198 0.8974 + 8672TIP3 H144885 1.135 3.786 9.384 -0.8353 0.1406 -0.0670 + 8672TIP3 H244886 1.089 3.650 9.334 0.0397 -0.3445 0.4343 + 8673TIP3 OH244887 6.220 5.153 8.789 -0.3225 0.5633 -0.1243 + 8673TIP3 H144888 6.247 5.062 8.803 0.0545 0.8571 1.1028 + 8673TIP3 H244889 6.249 5.173 8.700 -0.1684 -0.4265 -0.3039 + 8674TIP3 OH244890 4.508 1.338 0.027 0.0421 0.0563 -0.3103 + 8674TIP3 H144891 4.543 1.380 -0.051 -0.5666 0.6656 -0.2686 + 8674TIP3 H244892 4.577 1.346 0.093 0.7118 -0.7970 -0.8757 + 8675TIP3 OH244893 5.558 6.038 1.512 -0.1153 0.6895 -0.1795 + 8675TIP3 H144894 5.556 6.130 1.539 -1.4853 0.7936 -0.5326 + 8675TIP3 H244895 5.498 6.035 1.437 -1.6735 -0.8639 1.0689 + 8676TIP3 OH244896 0.152 4.471 0.630 0.2104 0.1610 -0.5126 + 8676TIP3 H144897 0.234 4.432 0.659 0.9112 1.4326 -0.6863 + 8676TIP3 H244898 0.111 4.406 0.574 0.9487 -0.6059 -0.1682 + 8677TIP3 OH244899 5.478 0.574 1.811 0.0012 -0.1148 -0.1222 + 8677TIP3 H144900 5.445 0.500 1.760 -2.2003 -1.6406 3.1695 + 8677TIP3 H244901 5.568 0.550 1.832 0.7526 0.2657 -2.5737 + 8678TIP3 OH244902 1.134 1.405 2.101 0.2126 0.1453 0.3289 + 8678TIP3 H144903 1.169 1.445 2.181 0.3668 1.7515 -0.4913 + 8678TIP3 H244904 1.120 1.479 2.042 1.0133 -1.0907 -1.4908 + 8679TIP3 OH244905 6.683 4.735 2.089 0.2943 0.1935 0.5352 + 8679TIP3 H144906 6.721 4.706 2.006 1.2160 2.3545 0.1579 + 8679TIP3 H244907 6.708 4.827 2.097 -2.2412 0.8762 1.8047 + 8680TIP3 OH244908 1.400 3.136 8.805 -0.3662 -0.2114 -0.0592 + 8680TIP3 H144909 1.404 3.224 8.842 -0.7658 0.1582 -0.8645 + 8680TIP3 H244910 1.319 3.135 8.754 0.4960 -0.4498 -1.5005 + 8681TIP3 OH244911 0.994 4.288 0.428 -0.1129 -0.0140 -0.3745 + 8681TIP3 H144912 0.983 4.308 0.521 1.8206 -2.7651 0.5815 + 8681TIP3 H244913 1.080 4.247 0.423 -0.2136 -0.0431 -3.4039 + 8682TIP3 OH244914 2.352 6.368 2.034 0.1246 -0.0845 0.3498 + 8682TIP3 H144915 2.394 6.367 2.120 -0.9241 -2.2666 0.9041 + 8682TIP3 H244916 2.419 6.335 1.974 -0.3729 -2.7124 1.0931 + 8683TIP3 OH244917 6.086 0.676 9.246 -0.6186 0.0779 -0.1751 + 8683TIP3 H144918 6.094 0.763 9.205 0.4426 -0.5032 -1.2795 + 8683TIP3 H244919 6.120 0.688 9.334 1.0530 0.4628 -0.8317 + 8684TIP3 OH244920 6.369 2.000 2.171 -0.3938 -0.2905 0.2080 + 8684TIP3 H144921 6.342 2.020 2.261 -0.0593 1.9453 -0.1535 + 8684TIP3 H244922 6.420 2.075 2.143 2.6763 -2.4816 -0.6348 + 8685TIP3 OH244923 3.969 5.564 7.656 -0.7676 0.1893 0.4712 + 8685TIP3 H144924 3.933 5.647 7.626 -0.1995 0.6007 0.8974 + 8685TIP3 H244925 4.055 5.587 7.693 -0.8101 -0.5108 1.0362 + 8686TIP3 OH244926 0.972 6.584 8.435 -0.0424 0.0358 0.5338 + 8686TIP3 H144927 0.894 6.606 8.384 -1.3074 -1.2348 1.8203 + 8686TIP3 H244928 1.042 6.576 8.371 -1.1894 0.2380 -0.7819 + 8687TIP3 OH244929 0.201 5.054 0.908 0.2746 0.2192 0.7281 + 8687TIP3 H144930 0.111 5.020 0.903 -0.5843 2.2976 1.0582 + 8687TIP3 H244931 0.202 5.105 0.989 0.9138 2.4462 -0.5979 + 8688TIP3 OH244932 2.729 1.110 8.972 -0.5174 0.1774 -0.4627 + 8688TIP3 H144933 2.709 1.203 8.961 -0.5311 0.2501 0.1120 + 8688TIP3 H244934 2.653 1.074 9.018 0.5568 0.4341 1.6434 + 8689TIP3 OH244935 0.213 4.358 1.882 0.3346 -0.0182 -0.5712 + 8689TIP3 H144936 0.198 4.346 1.976 5.3605 1.6486 0.7279 + 8689TIP3 H244937 0.215 4.269 1.847 0.3722 -0.7985 1.2995 + 8690TIP3 OH244938 0.301 0.062 8.464 -0.0603 0.4570 -0.1342 + 8690TIP3 H144939 0.211 0.091 8.478 0.0280 -0.0147 1.6835 + 8690TIP3 H244940 0.343 0.135 8.419 -1.1931 0.9226 -0.4599 + 8691TIP3 OH244941 3.034 5.994 0.118 -0.0983 -0.0712 -0.3915 + 8691TIP3 H144942 3.104 6.038 0.070 -0.1149 1.7368 1.0794 + 8691TIP3 H244943 3.049 5.901 0.104 0.9758 0.3363 -2.3019 + 8692TIP3 OH244944 0.872 2.352 8.299 0.1595 -0.2159 0.2860 + 8692TIP3 H144945 0.852 2.445 8.289 0.0998 -0.0202 1.9346 + 8692TIP3 H244946 0.929 2.331 8.225 0.5834 1.2470 0.1700 + 8693TIP3 OH244947 2.228 4.709 8.717 0.4954 0.4020 -0.0285 + 8693TIP3 H144948 2.134 4.719 8.699 0.4469 -0.3402 -0.2016 + 8693TIP3 H244949 2.242 4.757 8.798 -0.1387 0.0870 0.2739 + 8694TIP3 OH244950 6.117 3.074 8.079 0.5019 -0.0959 0.3845 + 8694TIP3 H144951 6.040 3.126 8.101 0.9520 0.8808 -0.2900 + 8694TIP3 H244952 6.171 3.076 8.158 -0.2101 -0.8956 0.9052 + 8695TIP3 OH244953 4.415 1.687 9.617 -0.6013 0.1972 -0.1043 + 8695TIP3 H144954 4.412 1.601 9.576 -0.3142 1.5867 -3.3814 + 8695TIP3 H244955 4.331 1.695 9.663 -0.7428 -1.6931 0.0302 + 8696TIP3 OH244956 4.736 5.154 2.004 0.3079 0.0671 0.0802 + 8696TIP3 H144957 4.676 5.169 1.932 -0.1436 -0.7121 0.2863 + 8696TIP3 H244958 4.715 5.223 2.068 0.8043 0.8444 -0.5682 + 8697TIP3 OH244959 2.789 4.485 6.684 0.4026 -0.3135 -0.1317 + 8697TIP3 H144960 2.832 4.569 6.700 -0.5923 0.2039 -0.0997 + 8697TIP3 H244961 2.836 4.423 6.740 2.2049 -0.1277 -1.3553 + 8698TIP3 OH244962 5.238 5.502 9.562 0.2947 -0.2140 -0.0786 + 8698TIP3 H144963 5.165 5.496 9.500 -2.0550 -0.0817 2.4623 + 8698TIP3 H244964 5.282 5.583 9.540 -1.9395 1.0594 -0.1650 + 8699TIP3 OH244965 4.114 1.975 9.265 -0.4355 0.1645 -0.2408 + 8699TIP3 H144966 4.165 2.056 9.274 0.7870 -0.4333 -1.3525 + 8699TIP3 H244967 4.065 1.968 9.346 3.0349 -0.4296 2.0178 + 8700TIP3 OH244968 0.394 5.204 7.653 -0.0218 0.2749 -0.6915 + 8700TIP3 H144969 0.444 5.193 7.734 -0.3389 -0.1096 -0.5449 + 8700TIP3 H244970 0.460 5.208 7.584 0.2965 1.4244 -0.3383 + 8701TIP3 OH244971 2.955 3.306 0.657 0.0671 0.1225 0.3660 + 8701TIP3 H144972 2.862 3.325 0.650 0.0105 -0.0971 0.4928 + 8701TIP3 H244973 2.994 3.345 0.579 -0.0702 0.5770 0.5224 + 8702TIP3 OH244974 1.519 2.488 7.081 -0.1379 -0.2888 0.1019 + 8702TIP3 H144975 1.441 2.464 7.031 0.1023 -1.0790 0.0911 + 8702TIP3 H244976 1.577 2.412 7.073 1.2578 0.8383 -1.1282 + 8703TIP3 OH244977 5.507 1.815 0.972 0.4859 -0.1300 0.4525 + 8703TIP3 H144978 5.512 1.896 1.022 1.5143 0.2807 -0.2956 + 8703TIP3 H244979 5.494 1.747 1.039 -0.5355 0.6354 1.0704 + 8704TIP3 OH244980 0.659 2.228 9.795 0.1584 -0.0519 -0.3058 + 8704TIP3 H144981 0.749 2.199 9.784 0.9261 2.4279 -1.0819 + 8704TIP3 H244982 0.650 2.240 9.890 0.3039 -1.1857 -0.1276 + 8705TIP3 OH244983 3.865 2.726 0.973 0.1445 0.0428 0.1396 + 8705TIP3 H144984 3.828 2.811 0.950 0.1895 0.2739 0.8785 + 8705TIP3 H244985 3.897 2.691 0.891 -0.5451 0.4113 -0.2962 + 8706TIP3 OH244986 4.118 3.793 0.878 -0.2449 -0.1619 -0.3986 + 8706TIP3 H144987 4.067 3.873 0.891 0.7532 0.5175 -0.5549 + 8706TIP3 H244988 4.103 3.741 0.957 1.7552 1.6755 1.3204 + 8707TIP3 OH244989 2.519 3.440 2.183 0.5557 -0.1907 0.0196 + 8707TIP3 H144990 2.548 3.470 2.269 -0.6844 0.0368 0.3771 + 8707TIP3 H244991 2.444 3.496 2.162 0.2995 -0.8238 -0.8140 + 8708TIP3 OH244992 4.094 6.020 7.601 -0.1497 0.7545 -0.0619 + 8708TIP3 H144993 4.189 6.022 7.604 -0.0565 -1.5362 1.9493 + 8708TIP3 H244994 4.066 6.092 7.658 0.3527 1.4090 -0.6296 + 8709TIP3 OH244995 2.694 2.005 2.021 0.1314 -0.1448 -0.3184 + 8709TIP3 H144996 2.759 1.940 2.048 -0.1956 0.1064 1.1197 + 8709TIP3 H244997 2.745 2.083 2.000 0.2718 0.2736 1.4724 + 8710TIP3 OH244998 2.903 1.849 9.405 -0.2606 0.2000 -0.3848 + 8710TIP3 H144999 2.875 1.941 9.401 -0.4953 0.1083 -1.0051 + 8710TIP3 H245000 2.991 1.853 9.443 -0.4015 0.6504 -0.0952 + 8711TIP3 OH245001 5.888 5.174 0.015 0.1316 0.3711 -1.0855 + 8711TIP3 H145002 5.944 5.216 -0.050 1.2753 -0.4717 -0.6862 + 8711TIP3 H245003 5.915 5.213 0.098 0.5124 -0.4089 -0.8304 + 8712TIP3 OH245004 3.366 4.393 0.887 0.3959 -0.2647 0.1559 + 8712TIP3 H145005 3.302 4.349 0.943 -0.0940 1.8372 1.3467 + 8712TIP3 H245006 3.313 4.442 0.824 0.8087 1.1234 0.8588 + 8713TIP3 OH245007 2.817 4.742 8.655 -0.4764 -0.1692 0.1740 + 8713TIP3 H145008 2.783 4.690 8.728 1.3696 -2.0055 -0.1994 + 8713TIP3 H245009 2.779 4.700 8.577 0.2320 -0.3682 -0.0729 + 8714TIP3 OH245010 2.076 0.669 8.951 0.1749 -0.2184 -0.0899 + 8714TIP3 H145011 2.170 0.680 8.966 0.3115 -0.0277 -1.0336 + 8714TIP3 H245012 2.070 0.624 8.867 -0.5732 -0.7258 0.2185 + 8715TIP3 OH245013 2.547 2.258 1.071 -0.0448 -0.6683 -0.2904 + 8715TIP3 H145014 2.641 2.277 1.061 0.3979 -1.2106 2.1661 + 8715TIP3 H245015 2.542 2.200 1.147 -2.5515 1.2254 1.1515 + 8716TIP3 OH245016 2.872 5.156 0.763 -0.3024 1.1668 -0.1889 + 8716TIP3 H145017 2.889 5.185 0.853 2.4684 -1.5664 0.3373 + 8716TIP3 H245018 2.855 5.236 0.714 -2.1555 2.7291 2.7461 + 8717TIP3 OH245019 5.133 2.480 9.454 0.5530 -0.2137 -0.3718 + 8717TIP3 H145020 5.204 2.511 9.397 0.1399 0.8709 -0.3308 + 8717TIP3 H245021 5.137 2.385 9.448 1.7933 -0.1670 -0.6364 + 8718TIP3 OH245022 2.080 1.008 7.875 -0.0198 -0.0873 -0.3731 + 8718TIP3 H145023 2.062 1.101 7.866 0.3861 -0.0889 -1.3587 + 8718TIP3 H245024 2.120 0.983 7.791 0.8504 -0.9199 0.2686 + 8719TIP3 OH245025 1.245 2.679 2.465 0.1755 -0.2626 0.4039 + 8719TIP3 H145026 1.206 2.716 2.544 -1.7951 0.5715 -0.8543 + 8719TIP3 H245027 1.286 2.753 2.421 -1.7821 0.0958 -0.9910 + 8720TIP3 OH245028 6.231 4.415 2.025 -0.0136 0.2672 0.4542 + 8720TIP3 H145029 6.271 4.453 2.102 -0.9965 0.0701 1.0829 + 8720TIP3 H245030 6.259 4.471 1.953 2.4787 -0.6544 0.6291 + 8721TIP3 OH245031 5.997 6.355 7.389 0.1839 -0.2016 -0.7628 + 8721TIP3 H145032 5.919 6.309 7.422 -0.2488 0.1617 -1.2756 + 8721TIP3 H245033 6.031 6.402 7.466 0.2533 -0.8453 -0.3921 + 8722TIP3 OH245034 1.133 0.836 8.724 0.0489 0.4866 -0.2185 + 8722TIP3 H145035 1.077 0.772 8.766 2.9024 0.0749 3.4964 + 8722TIP3 H245036 1.182 0.786 8.658 -0.7765 -0.1080 -0.3912 + 8723TIP3 OH245037 2.360 5.857 9.910 -0.3305 -0.1808 0.0145 + 8723TIP3 H145038 2.332 5.798 9.840 2.1828 -0.7342 -0.6218 + 8723TIP3 H245039 2.407 5.801 9.972 2.9020 1.1025 -1.0409 + 8724TIP3 OH245040 1.809 5.957 0.659 -0.2098 -0.4600 -0.8472 + 8724TIP3 H145041 1.770 6.036 0.696 -1.4133 -0.6211 -1.6974 + 8724TIP3 H245042 1.886 5.940 0.713 0.4627 1.6548 -1.0457 + 8725TIP3 OH245043 5.060 3.384 9.880 -0.2758 0.3117 0.0010 + 8725TIP3 H145044 5.132 3.351 9.826 3.0697 3.7282 1.8479 + 8725TIP3 H245045 5.062 3.329 9.959 -0.3826 -0.2597 -0.3930 + 8726TIP3 OH245046 5.707 5.127 8.956 -0.4258 -0.1491 0.3727 + 8726TIP3 H145047 5.754 5.158 9.034 -0.2256 -0.6738 0.4626 + 8726TIP3 H245048 5.710 5.201 8.896 0.0299 0.0158 0.5940 + 8727TIP3 OH245049 3.535 0.258 2.411 0.7436 -0.2308 -0.0508 + 8727TIP3 H145050 3.562 0.169 2.434 0.9019 -0.2096 -0.1562 + 8727TIP3 H245051 3.451 0.270 2.457 0.0775 -0.8979 -1.0622 + 8728TIP3 OH245052 0.440 1.374 7.569 0.6170 0.2386 0.2027 + 8728TIP3 H145053 0.458 1.448 7.512 -0.0908 0.3281 0.0808 + 8728TIP3 H245054 0.515 1.369 7.628 0.1290 1.7908 1.0045 + 8729TIP3 OH245055 3.448 1.752 0.422 -0.1041 -0.1432 0.0803 + 8729TIP3 H145056 3.508 1.678 0.435 -0.7941 -0.6349 0.5572 + 8729TIP3 H245057 3.361 1.714 0.433 -0.4556 1.1311 2.5460 + 8730TIP3 OH245058 6.465 6.129 2.530 -0.6189 0.1379 -0.3647 + 8730TIP3 H145059 6.505 6.135 2.617 -1.2097 -2.6405 0.1849 + 8730TIP3 H245060 6.374 6.104 2.547 -0.1111 -3.1401 -1.7323 + 8731TIP3 OH245061 0.821 4.204 2.167 0.3029 -0.4144 -0.2494 + 8731TIP3 H145062 0.744 4.190 2.221 0.5994 -1.2856 -0.0289 + 8731TIP3 H245063 0.826 4.126 2.111 0.7665 -0.1548 -0.5796 + 8732TIP3 OH245064 3.101 0.447 7.760 -0.0502 0.1107 0.4397 + 8732TIP3 H145065 3.045 0.506 7.710 1.4040 0.7148 -0.5382 + 8732TIP3 H245066 3.189 0.483 7.751 0.7593 -1.6884 0.5773 + 8733TIP3 OH245067 6.225 3.417 0.438 -0.0931 0.9660 -0.3423 + 8733TIP3 H145068 6.188 3.441 0.353 1.4784 -0.4515 -1.4870 + 8733TIP3 H245069 6.153 3.372 0.483 -0.3468 -0.1687 -1.7969 + 8734TIP3 OH245070 3.737 3.983 9.667 0.4511 0.4193 0.2318 + 8734TIP3 H145071 3.659 3.949 9.623 -0.0741 -1.5224 2.4677 + 8734TIP3 H245072 3.726 4.078 9.666 -2.1560 0.1856 0.7958 + 8735TIP3 OH245073 2.056 0.194 8.177 -0.1072 0.0770 0.9606 + 8735TIP3 H145074 2.151 0.181 8.183 -0.2530 -0.3653 3.1094 + 8735TIP3 H245075 2.021 0.158 8.258 -1.9932 1.4162 0.8243 + 8736TIP3 OH245076 2.492 5.330 1.640 0.1961 0.1136 0.1497 + 8736TIP3 H145077 2.450 5.252 1.603 1.4685 0.4300 -2.1432 + 8736TIP3 H245078 2.534 5.299 1.720 2.0414 -2.0343 -1.5013 + 8737TIP3 OH245079 5.494 2.910 8.962 -0.0967 -0.3997 0.4158 + 8737TIP3 H145080 5.536 2.848 9.022 1.5909 0.6721 0.4089 + 8737TIP3 H245081 5.561 2.932 8.898 -1.5201 -0.6469 -1.2387 + 8738TIP3 OH245082 3.121 3.122 8.254 -1.0283 0.1727 -0.5534 + 8738TIP3 H145083 3.136 3.202 8.204 -1.3349 -0.5930 -1.9194 + 8738TIP3 H245084 3.185 3.060 8.219 0.7918 0.3995 2.0307 + 8739TIP3 OH245085 4.228 4.661 6.374 0.0048 0.1484 0.3510 + 8739TIP3 H145086 4.177 4.731 6.414 0.2028 1.3126 -1.3094 + 8739TIP3 H245087 4.169 4.585 6.374 -0.9846 0.8958 0.2957 + 8740TIP3 OH245088 4.098 2.898 7.380 0.1261 -0.0030 0.2410 + 8740TIP3 H145089 4.144 2.900 7.464 1.2089 -0.0380 -0.3406 + 8740TIP3 H245090 4.049 2.980 7.377 0.4541 0.2120 0.7030 + 8741TIP3 OH245091 2.503 6.363 8.757 -0.3611 -0.0808 -0.6577 + 8741TIP3 H145092 2.463 6.406 8.833 -0.8399 -1.9286 0.1988 + 8741TIP3 H245093 2.576 6.420 8.733 0.4726 0.0541 1.8930 + 8742TIP3 OH245094 2.486 0.480 8.199 -0.3393 0.2391 -0.7654 + 8742TIP3 H145095 2.417 0.446 8.142 0.9101 -0.2037 -2.0783 + 8742TIP3 H245096 2.546 0.526 8.139 2.7334 -2.9051 -0.4155 + 8743TIP3 OH245097 1.995 4.891 8.847 -0.1369 0.2144 -0.6112 + 8743TIP3 H145098 1.902 4.913 8.845 -0.1291 0.2254 -0.9631 + 8743TIP3 H245099 2.021 4.893 8.755 0.3525 0.8169 -0.4666 + 8744TIP3 OH245100 2.019 5.949 0.856 0.2317 -0.0186 -0.8149 + 8744TIP3 H145101 1.990 5.924 0.945 -0.4338 0.6446 -0.8362 + 8744TIP3 H245102 2.108 5.982 0.868 0.1494 0.0616 -0.3938 + 8745TIP3 OH245103 4.312 2.165 8.279 -0.7519 -0.3324 -0.5130 + 8745TIP3 H145104 4.385 2.136 8.332 -2.9957 -0.4695 2.8317 + 8745TIP3 H245105 4.289 2.089 8.226 -1.0639 -1.8277 1.6074 + 8746TIP3 OH245106 1.631 1.235 7.695 -0.2855 -0.5301 -0.4183 + 8746TIP3 H145107 1.565 1.305 7.690 -0.0076 -0.1266 1.0225 + 8746TIP3 H245108 1.715 1.280 7.681 -0.1754 -0.7390 -0.4344 + 8747TIP3 OH245109 3.379 2.173 1.259 0.2812 -0.4583 0.2975 + 8747TIP3 H145110 3.311 2.126 1.211 0.3042 -0.8541 0.6429 + 8747TIP3 H245111 3.454 2.114 1.258 -0.1391 -1.0713 1.9697 + 8748TIP3 OH245112 6.228 3.497 1.171 0.1966 -0.4848 0.5918 + 8748TIP3 H145113 6.217 3.581 1.217 -0.6169 -0.9100 1.1880 + 8748TIP3 H245114 6.145 3.484 1.125 0.4913 -0.7570 0.1279 + 8749TIP3 OH245115 3.798 6.574 3.208 -0.7692 0.1687 0.5232 + 8749TIP3 H145116 3.715 6.603 3.172 -0.5049 1.1525 0.6567 + 8749TIP3 H245117 3.790 6.479 3.216 -1.4359 0.1254 -0.5544 + 8750TIP3 OH245118 2.961 5.500 7.955 -0.0119 0.2765 0.2605 + 8750TIP3 H145119 2.879 5.489 8.003 -1.1787 -1.6893 -1.9516 + 8750TIP3 H245120 2.945 5.574 7.897 0.7892 1.5614 1.6062 + 8751TIP3 OH245121 5.263 6.467 8.707 0.0097 0.1458 0.7326 + 8751TIP3 H145122 5.288 6.380 8.740 0.5937 0.6541 1.6551 + 8751TIP3 H245123 5.204 6.502 8.774 -0.3550 0.3975 0.2821 + 8752TIP3 OH245124 0.074 6.257 9.068 0.0016 -0.3859 -0.0469 + 8752TIP3 H145125 0.075 6.290 8.979 -0.5360 1.9788 0.7525 + 8752TIP3 H245126 -0.013 6.219 9.078 -0.0236 -0.4375 -0.4483 + 8753TIP3 OH245127 3.945 5.933 0.049 0.0049 -0.8758 0.5729 + 8753TIP3 H145128 3.940 5.841 0.074 -0.1998 -0.6369 1.4656 + 8753TIP3 H245129 3.898 5.939 -0.034 -0.1632 -1.5381 0.6192 + 8754TIP3 OH245130 6.251 6.456 0.073 -0.0137 -0.0164 0.4977 + 8754TIP3 H145131 6.238 6.445 0.168 -2.0677 -0.2951 0.2432 + 8754TIP3 H245132 6.317 6.391 0.051 -0.3391 -0.7633 1.5840 + 8755TIP3 OH245133 0.008 1.428 8.503 -0.5880 -0.2687 -0.0429 + 8755TIP3 H145134 -0.033 1.514 8.505 -0.4166 -0.1301 -1.4617 + 8755TIP3 H245135 0.099 1.444 8.526 0.0179 0.3374 -2.5458 + 8756TIP3 OH245136 4.788 6.702 0.453 0.1347 -0.3128 -0.4104 + 8756TIP3 H145137 4.821 6.671 0.369 -1.4280 -0.5163 -0.9839 + 8756TIP3 H245138 4.758 6.791 0.435 0.2326 -0.1860 0.0481 + 8757TIP3 OH245139 3.398 1.552 2.719 0.2792 0.0786 0.3126 + 8757TIP3 H145140 3.374 1.500 2.796 2.1400 -0.8092 0.3668 + 8757TIP3 H245141 3.460 1.616 2.752 0.6566 0.0605 -0.3379 + 8758TIP3 OH245142 3.042 5.916 6.827 0.1829 0.3642 0.7509 + 8758TIP3 H145143 3.056 5.977 6.755 0.0524 1.3286 1.5281 + 8758TIP3 H245144 2.947 5.919 6.843 0.5633 2.8882 3.2591 + 8759TIP3 OH245145 3.518 4.595 8.250 -0.6103 -0.1263 0.3188 + 8759TIP3 H145146 3.474 4.514 8.223 0.1568 -0.2970 -0.4570 + 8759TIP3 H245147 3.580 4.567 8.317 0.6199 -0.4221 -0.9051 + 8760TIP3 OH245148 2.285 2.474 0.300 -0.3581 -0.0414 -0.0609 + 8760TIP3 H145149 2.196 2.439 0.292 1.0992 -4.0704 -1.2772 + 8760TIP3 H245150 2.337 2.401 0.333 2.7676 1.6525 -0.8009 + 8761TIP3 OH245151 6.612 6.218 0.712 -0.2985 0.5659 -0.5646 + 8761TIP3 H145152 6.561 6.248 0.787 -0.6298 -1.0767 -0.0939 + 8761TIP3 H245153 6.702 6.217 0.744 -0.1934 1.6587 -0.7976 + 8762TIP3 OH245154 6.612 4.373 1.389 0.2491 0.1114 0.1162 + 8762TIP3 H145155 6.569 4.289 1.401 -0.2512 0.4621 0.8830 + 8762TIP3 H245156 6.689 4.370 1.447 -0.5891 0.7265 1.3037 + 8763TIP3 OH245157 0.785 0.012 7.994 0.0612 -0.9023 -0.5782 + 8763TIP3 H145158 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+ 8769TIP3 OH245175 2.228 6.114 9.950 -0.8382 -0.1083 -0.2175 + 8769TIP3 H145176 2.280 6.034 9.944 -0.2055 -0.0064 2.5646 + 8769TIP3 H245177 2.150 6.089 10.000 -1.7094 0.5546 -1.2033 + 8770TIP3 OH245178 2.852 3.886 0.991 -0.1528 -0.2508 0.3762 + 8770TIP3 H145179 2.864 3.931 0.907 -1.2483 3.9712 2.2374 + 8770TIP3 H245180 2.921 3.920 1.047 -1.4800 -0.3265 2.1333 + 8771TIP3 OH245181 0.555 5.105 2.450 -0.6196 -0.9178 -0.2399 + 8771TIP3 H145182 0.586 5.076 2.536 1.4145 -1.4311 -1.0809 + 8771TIP3 H245183 0.593 5.192 2.438 -0.0117 -1.2769 -1.0214 + 8772TIP3 OH245184 1.762 5.691 0.746 0.2028 -0.0313 -0.0915 + 8772TIP3 H145185 1.753 5.783 0.772 -0.2905 0.1311 -0.8392 + 8772TIP3 H245186 1.754 5.691 0.651 3.5620 -0.4316 -0.4868 + 8773TIP3 OH245187 5.167 1.920 7.249 -0.0340 -0.1039 -0.1065 + 8773TIP3 H145188 5.201 1.846 7.199 1.1863 0.4307 -0.1119 + 8773TIP3 H245189 5.211 1.997 7.211 0.4751 0.3737 1.3832 + 8774TIP3 OH245190 2.081 6.635 9.429 0.4156 0.0714 0.2618 + 8774TIP3 H145191 2.048 6.678 9.350 0.8076 0.8839 0.5318 + 8774TIP3 H245192 2.177 6.639 9.421 0.4637 0.4691 0.9356 + 8775TIP3 OH245193 0.615 2.193 7.846 0.5628 -0.5529 0.3661 + 8775TIP3 H145194 0.611 2.101 7.819 1.6647 -0.5236 0.0813 + 8775TIP3 H245195 0.650 2.190 7.935 0.0203 -0.4403 0.5869 + 8776TIP3 OH245196 1.554 1.147 0.531 0.1242 0.1117 -0.0649 + 8776TIP3 H145197 1.568 1.206 0.457 2.3859 -0.5599 -0.2551 + 8776TIP3 H245198 1.569 1.201 0.608 -0.0175 0.2856 -0.1570 + 8777TIP3 OH245199 3.384 4.036 0.941 -0.1995 0.4044 0.0067 + 8777TIP3 H145200 3.320 4.106 0.953 -0.8137 -0.1662 0.0920 + 8777TIP3 H245201 3.394 3.997 1.027 -0.5151 -0.1779 -0.2182 + 8778TIP3 OH245202 4.472 2.486 7.896 0.1711 -0.4250 -0.1783 + 8778TIP3 H145203 4.394 2.452 7.939 -0.5083 -0.3656 -1.3318 + 8778TIP3 H245204 4.537 2.416 7.906 -0.1567 -0.6536 0.4079 + 8779TIP3 OH245205 5.791 4.647 8.687 0.4940 -0.3199 -0.6296 + 8779TIP3 H145206 5.767 4.731 8.725 1.9454 0.3913 -1.2023 + 8779TIP3 H245207 5.727 4.634 8.616 -1.0625 -0.7688 0.7935 + 8780TIP3 OH245208 6.661 1.927 9.111 0.1592 -0.0805 -0.3407 + 8780TIP3 H145209 6.747 1.968 9.121 -0.1360 0.8663 -1.4578 + 8780TIP3 H245210 6.649 1.920 9.016 -0.3570 -1.6090 -0.1803 + 8781TIP3 OH245211 5.324 5.415 8.387 -0.3216 -0.1220 -0.2092 + 8781TIP3 H145212 5.359 5.364 8.314 -0.7220 -0.7889 0.0554 + 8781TIP3 H245213 5.353 5.368 8.465 0.2636 0.6916 0.0746 + 8782TIP3 OH245214 0.914 2.533 1.167 -0.0611 -0.1509 -0.1491 + 8782TIP3 H145215 0.944 2.443 1.179 0.5416 -0.2130 -1.8044 + 8782TIP3 H245216 0.820 2.529 1.178 0.0384 -0.8456 0.5140 + 8783TIP3 OH245217 2.654 5.903 2.870 -0.3228 0.1913 0.0715 + 8783TIP3 H145218 2.722 5.838 2.885 -0.2218 0.9119 3.5326 + 8783TIP3 H245219 2.573 5.861 2.900 -0.3776 1.3047 1.6043 + 8784TIP3 OH245220 4.136 0.683 9.633 -0.5420 0.4308 0.1083 + 8784TIP3 H145221 4.205 0.648 9.690 -1.1043 -0.0620 0.5009 + 8784TIP3 H245222 4.175 0.761 9.593 0.9409 -0.9149 -1.2137 + 8785TIP3 OH245223 3.862 0.444 9.956 -0.4842 -0.1088 -0.0807 + 8785TIP3 H145224 3.823 0.372 9.906 -0.4871 -0.2222 0.0816 + 8785TIP3 H245225 3.809 0.520 9.934 0.2911 0.1282 -1.2555 + 8786TIP3 OH245226 1.719 4.968 2.989 -0.7066 -0.1416 -0.3578 + 8786TIP3 H145227 1.791 5.004 3.041 -2.2036 1.1352 0.9297 + 8786TIP3 H245228 1.673 4.911 3.049 -2.2949 1.1146 -0.3351 + 8787TIP3 OH245229 0.785 4.252 9.503 0.2661 -0.0513 0.1919 + 8787TIP3 H145230 0.758 4.334 9.462 3.8471 0.4257 -1.5507 + 8787TIP3 H245231 0.799 4.275 9.595 -2.3800 0.2427 0.6200 + 8788TIP3 OH245232 2.331 3.681 2.444 -0.4623 -0.6027 0.3263 + 8788TIP3 H145233 2.348 3.593 2.478 1.3125 -1.7478 -3.1257 + 8788TIP3 H245234 2.235 3.687 2.440 -0.6065 -2.6096 0.1254 + 8789TIP3 OH245235 1.834 3.698 8.562 -0.3114 0.5536 -0.0725 + 8789TIP3 H145236 1.799 3.769 8.509 0.5343 1.9495 1.1478 + 8789TIP3 H245237 1.891 3.742 8.626 -0.6152 -1.1121 1.4266 + 8790TIP3 OH245238 4.905 1.974 9.530 0.4331 0.2268 -0.5103 + 8790TIP3 H145239 4.961 1.940 9.461 0.5015 0.4371 -0.5581 + 8790TIP3 H245240 4.834 1.910 9.536 0.8480 -0.2184 -0.2207 + 8791TIP3 OH245241 0.081 4.678 7.969 -0.0028 -0.0227 0.3878 + 8791TIP3 H145242 0.117 4.702 8.054 -1.4301 -1.0874 1.3375 + 8791TIP3 H245243 0.157 4.669 7.912 0.8500 2.7430 0.9771 + 8792TIP3 OH245244 5.474 1.113 0.538 0.2255 -0.0155 0.0200 + 8792TIP3 H145245 5.389 1.152 0.515 -0.0048 0.7717 2.0330 + 8792TIP3 H245246 5.457 1.061 0.616 1.9239 1.7515 1.6659 + 8793TIP3 OH245247 3.328 3.516 9.592 -0.2064 1.4463 -0.0560 + 8793TIP3 H145248 3.419 3.546 9.591 -0.2877 1.9131 -2.7811 + 8793TIP3 H245249 3.329 3.435 9.541 -1.1681 0.9024 0.7646 + 8794TIP3 OH245250 1.679 3.962 9.404 -0.5041 0.2583 -0.3057 + 8794TIP3 H145251 1.593 4.002 9.418 -0.7682 -0.7141 1.0704 + 8794TIP3 H245252 1.692 3.964 9.309 -2.9177 -1.3598 -0.7450 + 8795TIP3 OH245253 2.477 4.255 0.656 -0.3538 0.4204 -0.4488 + 8795TIP3 H145254 2.532 4.310 0.601 -0.0840 -0.4491 -1.0700 + 8795TIP3 H245255 2.490 4.166 0.622 -0.8089 -0.0252 0.4989 + 8796TIP3 OH245256 5.601 3.732 1.259 0.4863 0.2720 -0.9289 + 8796TIP3 H145257 5.596 3.666 1.190 1.4517 -1.3864 0.5007 + 8796TIP3 H245258 5.535 3.704 1.323 0.6521 0.9034 -0.4764 + 8797TIP3 OH245259 2.274 2.392 8.931 -0.4440 0.6292 -0.0405 + 8797TIP3 H145260 2.354 2.344 8.911 -0.1890 1.0589 -0.0637 + 8797TIP3 H245261 2.244 2.357 9.015 0.4300 1.3104 0.5678 + 8798TIP3 OH245262 1.302 6.261 8.285 0.1536 0.5722 -0.4127 + 8798TIP3 H145263 1.248 6.217 8.351 1.8240 0.1953 0.7553 + 8798TIP3 H245264 1.246 6.265 8.207 -0.1129 -3.7490 -0.6695 + 8799TIP3 OH245265 3.147 4.162 9.480 -0.5758 0.1560 -0.4525 + 8799TIP3 H145266 3.149 4.095 9.411 1.4188 0.1308 -0.4485 + 8799TIP3 H245267 3.133 4.244 9.433 -0.8258 -0.0262 -0.7018 + 8800TIP3 OH245268 5.235 1.768 1.024 -0.3736 0.3862 -0.0909 + 8800TIP3 H145269 5.288 1.713 1.081 -0.2611 -1.0672 -1.5263 + 8800TIP3 H245270 5.221 1.848 1.074 3.2413 0.9138 0.3228 + 8801TIP3 OH245271 4.117 3.506 0.789 -0.1831 -0.2095 0.5990 + 8801TIP3 H145272 4.150 3.595 0.796 0.5709 -0.3374 -0.9997 + 8801TIP3 H245273 4.023 3.516 0.773 0.1934 0.3720 -1.3903 + 8802TIP3 OH245274 0.156 0.320 7.254 -0.5620 -0.7819 -0.0244 + 8802TIP3 H145275 0.196 0.407 7.252 1.9988 -1.8268 1.1738 + 8802TIP3 H245276 0.067 0.335 7.286 0.0026 1.3391 0.7030 + 8803TIP3 OH245277 6.396 3.350 1.046 -0.4345 0.5644 -0.5444 + 8803TIP3 H145278 6.337 3.403 1.100 -0.9544 1.4276 -1.8763 + 8803TIP3 H245279 6.338 3.289 1.001 -0.1480 0.5175 -0.8544 + 8804TIP3 OH245280 5.938 0.473 0.586 0.3528 -0.1078 0.1022 + 8804TIP3 H145281 5.932 0.395 0.531 1.0251 -0.6290 0.7486 + 8804TIP3 H245282 6.002 0.529 0.542 -2.3201 1.5013 -2.0229 + 8805TIP3 OH245283 4.229 1.205 8.516 -0.4432 -0.3578 -0.1346 + 8805TIP3 H145284 4.194 1.292 8.538 -1.2209 -0.9698 1.2350 + 8805TIP3 H245285 4.179 1.178 8.439 0.3296 0.7018 -1.0257 + 8806TIP3 OH245286 1.768 4.781 7.095 0.0460 1.1941 -0.9417 + 8806TIP3 H145287 1.857 4.746 7.106 0.6153 3.0427 1.0106 + 8806TIP3 H245288 1.740 4.748 7.010 1.2785 -2.1829 -0.2137 + 8807TIP3 OH245289 0.857 1.186 7.635 0.4018 -0.4056 -1.2805 + 8807TIP3 H145290 0.879 1.140 7.715 1.3309 1.4990 -0.3673 + 8807TIP3 H245291 0.761 1.185 7.632 0.3109 0.2379 0.3488 + 8808TIP3 OH245292 3.276 5.412 7.952 0.0019 0.3730 0.3627 + 8808TIP3 H145293 3.187 5.421 7.989 1.1415 -0.4460 3.6737 + 8808TIP3 H245294 3.292 5.495 7.908 -2.2174 0.7276 0.1123 + 8809TIP3 OH245295 3.948 4.365 2.033 -0.3530 0.3152 0.4090 + 8809TIP3 H145296 3.865 4.394 2.070 -0.5734 0.5936 -0.2937 + 8809TIP3 H245297 3.957 4.414 1.951 1.2946 1.5341 1.2525 + 8810TIP3 OH245298 4.492 2.888 8.447 -0.5361 -0.0213 0.2669 + 8810TIP3 H145299 4.533 2.852 8.526 0.9587 -0.3724 -0.6279 + 8810TIP3 H245300 4.562 2.938 8.405 -1.3654 0.3109 -0.7444 + 8811TIP3 OH245301 3.156 0.238 6.415 -0.3539 0.8484 -0.2244 + 8811TIP3 H145302 3.100 0.315 6.401 -1.8248 -0.2077 -0.4489 + 8811TIP3 H245303 3.107 0.166 6.375 -0.2787 -0.6769 2.2333 + 8812TIP3 OH245304 1.266 4.191 7.056 0.3669 0.1154 0.1334 + 8812TIP3 H145305 1.187 4.245 7.059 -0.1008 -0.5689 0.3126 + 8812TIP3 H245306 1.300 4.204 6.967 -0.4025 -0.2249 -0.2106 + 8813TIP3 OH245307 2.968 2.363 8.523 0.4038 -0.3362 -0.4995 + 8813TIP3 H145308 2.911 2.290 8.547 -0.0596 0.6748 1.7649 + 8813TIP3 H245309 2.912 2.441 8.530 1.8104 0.6209 1.1427 + 8814TIP3 OH245310 6.647 2.044 3.236 0.0931 -0.0457 0.1190 + 8814TIP3 H145311 6.575 1.994 3.275 -0.9350 0.3579 -1.1954 + 8814TIP3 H245312 6.650 2.014 3.145 1.0187 0.5719 -0.0640 + 8815TIP3 OH245313 4.735 6.401 1.505 0.0820 -0.6219 -0.2214 + 8815TIP3 H145314 4.715 6.401 1.598 -1.1076 -1.4642 -0.4602 + 8815TIP3 H245315 4.751 6.493 1.484 -0.4262 -0.3270 0.6535 + 8816TIP3 OH245316 1.999 3.462 0.256 0.7280 0.2821 0.3291 + 8816TIP3 H145317 1.985 3.556 0.245 2.6267 0.5990 0.3816 + 8816TIP3 H245318 2.041 3.434 0.175 1.1455 -0.3152 0.7449 + 8817TIP3 OH245319 4.042 0.319 9.751 0.0895 0.1513 -0.3015 + 8817TIP3 H145320 4.061 0.413 9.750 -0.9514 0.3940 0.6805 + 8817TIP3 H245321 3.948 0.314 9.768 0.0936 -1.0708 -0.5622 + 8818TIP3 OH245322 4.178 5.121 0.185 0.2719 -0.0786 0.2541 + 8818TIP3 H145323 4.109 5.081 0.133 -0.3709 2.4647 -1.0023 + 8818TIP3 H245324 4.135 5.148 0.267 0.3062 -0.4627 0.3982 + 8819TIP3 OH245325 2.243 0.869 0.535 -0.4766 0.0625 -0.4035 + 8819TIP3 H145326 2.222 0.861 0.442 -1.3809 -2.1460 -0.0775 + 8819TIP3 H245327 2.324 0.819 0.547 1.2118 2.6337 -0.4138 + 8820TIP3 OH245328 5.406 6.555 7.916 -0.7206 0.2241 0.2422 + 8820TIP3 H145329 5.458 6.522 7.989 0.5369 0.5218 -0.4817 + 8820TIP3 H245330 5.331 6.598 7.957 -0.7447 -0.7878 1.2921 + 8821TIP3 OH245331 1.467 4.839 7.079 -0.0439 0.7375 -0.6023 + 8821TIP3 H145332 1.526 4.835 7.003 0.9476 -1.1539 0.1994 + 8821TIP3 H245333 1.398 4.776 7.059 -0.4741 1.1592 -0.4673 + 8822TIP3 OH245334 4.427 2.181 2.257 0.0405 0.1300 -0.2089 + 8822TIP3 H145335 4.345 2.131 2.254 1.0761 -1.7230 0.6843 + 8822TIP3 H245336 4.421 2.232 2.337 0.0395 -0.5589 0.2428 + 8823TIP3 OH245337 2.066 1.587 2.969 0.3375 -0.5551 0.1325 + 8823TIP3 H145338 2.097 1.677 2.963 -1.7474 0.3133 1.1848 + 8823TIP3 H245339 2.141 1.538 3.004 1.1829 0.9737 0.5686 + 8824TIP3 OH245340 5.286 2.778 3.212 -0.1086 0.2736 0.2775 + 8824TIP3 H145341 5.267 2.868 3.186 2.2153 1.0770 1.1137 + 8824TIP3 H245342 5.206 2.730 3.192 -0.4978 1.9478 -2.8535 + 8825TIP3 OH245343 1.902 5.314 1.071 0.2726 -0.2003 0.3425 + 8825TIP3 H145344 1.852 5.355 1.142 -0.4740 -0.1036 -0.2309 + 8825TIP3 H245345 1.854 5.338 0.991 -1.0623 -3.3334 0.0559 + 8826TIP3 OH245346 3.745 2.708 2.322 0.1222 -0.4793 0.1272 + 8826TIP3 H145347 3.828 2.696 2.368 0.4518 0.7503 -0.1092 + 8826TIP3 H245348 3.712 2.619 2.308 0.8038 -0.9334 1.2883 + 8827TIP3 OH245349 0.466 0.383 9.341 0.1140 -0.2466 -0.3976 + 8827TIP3 H145350 0.450 0.454 9.278 2.2064 1.3131 0.7160 + 8827TIP3 H245351 0.396 0.392 9.405 0.6485 1.2004 0.0221 + 8828TIP3 OH245352 1.883 6.155 1.344 0.2403 0.3641 -0.7508 + 8828TIP3 H145353 1.797 6.131 1.377 0.4451 -2.5171 -2.0143 + 8828TIP3 H245354 1.945 6.119 1.407 0.5265 -1.4569 -1.9735 + 8829TIP3 OH245355 4.270 1.489 8.376 0.1691 -0.3532 0.2317 + 8829TIP3 H145356 4.291 1.438 8.297 -0.7448 0.6434 -0.6886 + 8829TIP3 H245357 4.310 1.575 8.360 -1.5176 0.4235 0.0369 + 8830TIP3 OH245358 5.839 3.379 0.007 0.0286 -0.0774 0.2837 + 8830TIP3 H145359 5.872 3.451 0.060 -1.2579 -0.7102 2.0522 + 8830TIP3 H245360 5.804 3.420 -0.072 0.0001 1.1528 0.9196 + 8831TIP3 OH245361 0.900 0.118 8.801 0.3295 -0.1450 0.4536 + 8831TIP3 H145362 0.863 0.032 8.783 0.8653 -0.3043 0.1136 + 8831TIP3 H245363 0.872 0.138 8.891 -1.4265 0.1764 -0.1209 + 8832TIP3 OH245364 5.152 2.831 9.800 0.3156 -0.2523 0.5932 + 8832TIP3 H145365 5.119 2.757 9.853 0.4777 -0.2120 0.7522 + 8832TIP3 H245366 5.192 2.790 9.724 1.4867 -0.3979 1.2711 + 8833TIP3 OH245367 0.046 3.181 1.641 0.2741 -0.4756 -0.3797 + 8833TIP3 H145368 0.001 3.248 1.590 0.0269 -0.2701 0.1089 + 8833TIP3 H245369 -0.024 3.131 1.684 0.4955 -0.2456 0.2663 + 8834TIP3 OH245370 4.712 1.219 1.296 -0.5977 -0.2609 0.0314 + 8834TIP3 H145371 4.762 1.287 1.342 -1.1817 0.0955 0.1628 + 8834TIP3 H245372 4.655 1.268 1.237 -1.1906 -0.6160 0.2946 + 8835TIP3 OH245373 0.423 6.577 7.367 0.0735 -0.6822 -0.1737 + 8835TIP3 H145374 0.365 6.653 7.366 1.0164 0.0652 -2.1653 + 8835TIP3 H245375 0.392 6.521 7.296 -0.5688 -2.1826 1.2236 + 8836TIP3 OH245376 2.530 5.117 8.562 0.0175 -0.5694 0.4027 + 8836TIP3 H145377 2.595 5.057 8.600 1.7998 1.3316 0.5507 + 8836TIP3 H245378 2.571 5.148 8.481 -1.3791 -0.4217 -0.2702 + 8837TIP3 OH245379 3.243 2.225 2.439 0.1924 -0.2043 -0.3567 + 8837TIP3 H145380 3.250 2.273 2.522 0.7543 -0.9319 0.0314 + 8837TIP3 H245381 3.154 2.190 2.439 -0.1995 0.7703 -0.6140 + 8838TIP3 OH245382 1.907 1.284 9.749 -0.1378 0.1346 -0.0054 + 8838TIP3 H145383 1.878 1.363 9.703 -0.4644 -1.6469 -3.1431 + 8838TIP3 H245384 1.976 1.248 9.694 1.1765 -0.9424 2.2070 + 8839TIP3 OH245385 4.850 1.234 2.940 0.9474 0.5678 -0.1389 + 8839TIP3 H145386 4.925 1.184 2.970 0.2927 -1.0337 -1.0289 + 8839TIP3 H245387 4.803 1.259 3.020 2.8800 2.4671 0.5037 + 8840TIP3 OH245388 6.579 1.142 8.737 -0.4919 0.0285 0.5021 + 8840TIP3 H145389 6.579 1.234 8.708 -1.7898 -0.5397 -1.5159 + 8840TIP3 H245390 6.487 1.124 8.758 -0.2450 -0.8258 0.8694 + 8841TIP3 OH245391 2.668 6.015 2.000 -0.5359 0.2834 0.0085 + 8841TIP3 H145392 2.574 6.025 1.982 -0.5764 0.0301 0.0836 + 8841TIP3 H245393 2.675 5.936 2.053 -0.4111 1.0210 1.1184 + 8842TIP3 OH245394 5.086 2.039 8.373 -0.6967 0.4317 0.2127 + 8842TIP3 H145395 5.096 1.944 8.367 -1.3720 0.4409 -1.8986 + 8842TIP3 H245396 5.172 2.070 8.399 -0.2975 -0.7196 0.3424 + 8843TIP3 OH245397 1.833 6.290 6.454 0.6139 -1.1659 0.0631 + 8843TIP3 H145398 1.852 6.202 6.486 0.2029 -0.2604 3.1900 + 8843TIP3 H245399 1.919 6.332 6.446 0.7426 -1.4862 -0.2406 + 8844TIP3 OH245400 4.833 1.719 1.675 -0.0890 -0.0869 -0.0907 + 8844TIP3 H145401 4.856 1.708 1.767 -1.4963 2.0038 0.5931 + 8844TIP3 H245402 4.801 1.633 1.647 -2.9273 -0.0245 2.4401 + 8845TIP3 OH245403 5.513 1.310 7.570 0.0434 -0.3876 -0.2697 + 8845TIP3 H145404 5.464 1.382 7.609 0.0230 -1.0638 0.9854 + 8845TIP3 H245405 5.603 1.342 7.565 0.6389 -1.2111 2.9512 + 8846TIP3 OH245406 2.688 1.745 8.564 -0.1289 0.0937 -0.8826 + 8846TIP3 H145407 2.698 1.749 8.659 -0.8691 -1.5653 -0.6936 + 8846TIP3 H245408 2.599 1.778 8.548 0.3662 1.3606 -1.1270 + 8847TIP3 OH245409 4.190 0.253 6.490 -0.5944 -0.5822 0.8956 + 8847TIP3 H145410 4.279 0.235 6.458 -1.3302 -0.9714 -1.1196 + 8847TIP3 H245411 4.203 0.304 6.570 1.4432 0.4208 0.0107 + 8848TIP3 OH245412 2.015 5.951 8.586 0.6658 0.3528 -0.2984 + 8848TIP3 H145413 1.976 5.920 8.667 -1.5206 1.9928 -0.6072 + 8848TIP3 H245414 2.103 5.980 8.610 0.6542 -0.7084 1.1094 + 8849TIP3 OH245415 0.505 1.854 0.360 -0.1296 0.6025 -0.0503 + 8849TIP3 H145416 0.424 1.880 0.316 0.5247 1.6790 -0.6752 + 8849TIP3 H245417 0.510 1.911 0.436 0.5916 1.3357 -0.6328 + 8850TIP3 OH245418 3.029 2.003 8.133 0.3629 -0.0052 -0.1003 + 8850TIP3 H145419 3.077 1.921 8.143 -0.4228 -0.3157 1.3458 + 8850TIP3 H245420 2.988 1.996 8.047 2.1292 -0.1198 -0.9690 + 8851TIP3 OH245421 6.207 3.885 2.474 -0.3519 0.4257 0.1753 + 8851TIP3 H145422 6.265 3.918 2.406 -2.1872 1.1983 -1.1174 + 8851TIP3 H245423 6.251 3.906 2.556 -0.0250 3.5266 -0.6655 + 8852TIP3 OH245424 5.633 2.304 1.273 0.7205 -0.3151 -0.1641 + 8852TIP3 H145425 5.664 2.334 1.358 0.1180 -1.8171 0.6222 + 8852TIP3 H245426 5.549 2.349 1.261 0.2800 -0.9145 0.5622 + 8853TIP3 OH245427 2.852 0.130 0.059 0.3162 -0.2780 -0.4958 + 8853TIP3 H145428 2.831 0.050 0.107 1.8213 -0.5299 -0.2107 + 8853TIP3 H245429 2.832 0.201 0.120 -2.2962 -0.2838 -1.1978 + 8854TIP3 OH245430 2.238 2.782 2.451 -0.2013 0.6189 0.0703 + 8854TIP3 H145431 2.303 2.801 2.519 1.5288 1.0150 -1.6071 + 8854TIP3 H245432 2.154 2.787 2.496 0.8900 0.4664 2.2542 + 8855TIP3 OH245433 2.444 1.877 1.919 -0.5523 0.7389 -0.1148 + 8855TIP3 H145434 2.536 1.898 1.935 -1.3331 3.3324 1.4914 + 8855TIP3 H245435 2.424 1.919 1.835 -1.2391 3.9074 1.5011 + 8856TIP3 OH245436 3.069 5.431 0.812 0.0443 0.6222 0.1814 + 8856TIP3 H145437 3.064 5.496 0.741 0.4477 0.0353 -0.4046 + 8856TIP3 H245438 3.140 5.463 0.868 -0.0305 0.9032 0.1173 + 8857TIP3 OH245439 1.258 5.201 8.877 -0.1568 0.1061 0.1739 + 8857TIP3 H145440 1.311 5.153 8.940 -0.5569 0.1604 0.5607 + 8857TIP3 H245441 1.177 5.221 8.924 -0.1476 0.8337 -0.1073 + 8858TIP3 OH245442 0.918 4.298 1.526 -0.5640 -0.1671 -0.3404 + 8858TIP3 H145443 0.930 4.385 1.563 0.0701 0.1492 -1.2365 + 8858TIP3 H245444 0.952 4.238 1.592 0.3285 0.3650 -0.2930 + 8859TIP3 OH245445 3.177 3.422 8.846 -0.1289 0.3316 1.1825 + 8859TIP3 H145446 3.130 3.420 8.930 0.2005 -1.0644 1.3684 + 8859TIP3 H245447 3.192 3.330 8.826 -1.0980 0.5930 -0.9331 + 8860TIP3 OH245448 2.142 1.052 9.830 -0.0169 -0.3377 -0.3539 + 8860TIP3 H145449 2.136 1.114 9.903 -0.2274 -0.0068 -0.6456 + 8860TIP3 H245450 2.151 1.108 9.752 2.1256 -0.7172 -0.4263 + 8861TIP3 OH245451 3.618 5.780 2.367 -0.1830 -0.0613 -0.3952 + 8861TIP3 H145452 3.667 5.772 2.285 0.4662 -0.8942 0.0539 + 8861TIP3 H245453 3.533 5.740 2.349 0.1324 -0.6837 -0.5350 + 8862TIP3 OH245454 3.386 5.825 0.237 0.1368 0.0197 0.7855 + 8862TIP3 H145455 3.367 5.755 0.299 -0.6996 -0.4583 0.0103 + 8862TIP3 H245456 3.410 5.900 0.292 -2.1808 0.1074 1.7971 + 8863TIP3 OH245457 0.464 1.572 1.073 -0.0814 -0.1997 -0.4028 + 8863TIP3 H145458 0.455 1.477 1.066 1.9329 -0.5036 0.5295 + 8863TIP3 H245459 0.545 1.592 1.026 1.7794 0.4626 2.7708 + 8864TIP3 OH245460 4.477 6.690 2.150 -0.1015 0.0692 -0.4629 + 8864TIP3 H145461 4.530 6.610 2.146 -0.4455 -0.1256 -1.2605 + 8864TIP3 H245462 4.412 6.679 2.081 -0.9690 0.4689 0.2702 + 8865TIP3 OH245463 4.115 5.223 6.852 0.9168 -0.0131 -0.8363 + 8865TIP3 H145464 4.096 5.296 6.911 -1.6897 -1.7295 0.6320 + 8865TIP3 H245465 4.209 5.207 6.863 0.9907 1.3401 0.8967 + 8866TIP3 OH245466 0.046 4.118 2.059 0.3927 -0.3329 0.3627 + 8866TIP3 H145467 -0.007 4.069 2.122 -1.4394 0.9780 -0.0807 + 8866TIP3 H245468 0.122 4.061 2.042 -0.8594 -2.2896 1.0205 + 8867TIP3 OH245469 2.853 3.402 8.427 0.1947 0.1468 -0.3465 + 8867TIP3 H145470 2.892 3.335 8.371 3.2302 2.7505 -1.7026 + 8867TIP3 H245471 2.926 3.434 8.480 -1.2817 1.8628 0.7614 + 8868TIP3 OH245472 4.766 5.966 0.021 -0.0474 -0.0101 0.3221 + 8868TIP3 H145473 4.722 5.978 -0.063 0.4193 -0.5364 -0.0112 + 8868TIP3 H245474 4.812 5.882 0.011 -0.3418 -0.2872 1.2638 + 8869TIP3 OH245475 5.279 0.121 8.750 -0.0984 -0.0558 -0.1012 + 8869TIP3 H145476 5.211 0.110 8.816 1.1144 -0.1555 1.1831 + 8869TIP3 H245477 5.339 0.185 8.787 2.7190 -2.9178 0.7801 + 8870TIP3 OH245478 3.497 0.113 9.101 0.4830 0.1377 -0.3405 + 8870TIP3 H145479 3.546 0.157 9.032 -0.1318 1.4364 0.0087 + 8870TIP3 H245480 3.560 0.101 9.172 0.5412 0.9994 -0.2295 + 8871TIP3 OH245481 1.349 5.086 9.450 -0.4318 0.0091 -0.2649 + 8871TIP3 H145482 1.411 5.069 9.521 0.4472 -0.3570 -1.1162 + 8871TIP3 H245483 1.272 5.122 9.495 -0.0258 -0.5430 0.9136 + 8872TIP3 OH245484 1.902 4.030 0.072 0.2652 0.1957 -0.1286 + 8872TIP3 H145485 1.872 4.120 0.059 -0.1247 0.0263 -0.4173 + 8872TIP3 H245486 1.985 4.026 0.024 -0.8907 -0.2669 -2.1807 + 8873TIP3 OH245487 0.790 5.939 1.483 0.6611 -0.1537 0.4841 + 8873TIP3 H145488 0.845 5.883 1.538 0.1615 0.1647 1.3321 + 8873TIP3 H245489 0.701 5.922 1.513 0.2107 -1.1357 -1.3084 + 8874TIP3 OH245490 0.405 2.605 2.405 0.6856 -0.3428 0.0255 + 8874TIP3 H145491 0.390 2.517 2.441 0.6374 -0.8039 -1.0685 + 8874TIP3 H245492 0.338 2.614 2.337 -0.8832 1.5091 1.6982 + 8875TIP3 OH245493 6.554 5.627 1.333 0.1654 0.0341 -0.0939 + 8875TIP3 H145494 6.520 5.555 1.281 -1.6767 0.4172 0.5015 + 8875TIP3 H245495 6.565 5.590 1.421 0.0912 0.2459 0.0049 + 8876TIP3 OH245496 4.150 1.410 3.750 0.2809 0.2155 0.0925 + 8876TIP3 H145497 4.104 1.491 3.730 0.7867 0.5650 0.3255 + 8876TIP3 H245498 4.085 1.356 3.795 0.5191 1.3201 1.8480 + 8877TIP3 OH245499 1.798 3.064 1.640 -0.3167 -0.4996 0.1729 + 8877TIP3 H145500 1.821 2.982 1.597 -1.0747 -1.5998 1.7692 + 8877TIP3 H245501 1.882 3.102 1.665 0.0726 -0.4180 -1.1842 + 8878TIP3 OH245502 1.683 2.180 0.846 0.4039 -0.1305 -0.4301 + 8878TIP3 H145503 1.704 2.087 0.845 -1.4369 -0.5992 0.5043 + 8878TIP3 H245504 1.590 2.184 0.826 0.0246 1.3531 1.3583 + 8879TIP3 OH245505 3.598 4.363 8.743 0.2592 0.3137 0.2854 + 8879TIP3 H145506 3.678 4.397 8.702 0.7532 -2.2811 -1.1305 + 8879TIP3 H245507 3.630 4.307 8.813 -0.2949 -0.6077 -0.1792 + 8880TIP3 OH245508 4.332 2.370 7.077 0.5495 -0.0670 0.5398 + 8880TIP3 H145509 4.395 2.421 7.129 0.0836 -0.7775 1.8525 + 8880TIP3 H245510 4.274 2.435 7.039 2.1236 0.6186 -0.8098 + 8881TIP3 OH245511 1.092 3.936 1.786 -0.2274 0.0779 0.0598 + 8881TIP3 H145512 1.166 3.893 1.828 1.3549 1.3556 -1.2985 + 8881TIP3 H245513 1.130 4.012 1.742 -2.2428 0.4166 -1.2289 + 8882TIP3 OH245514 4.236 0.573 1.497 0.6263 -0.2971 -0.2207 + 8882TIP3 H145515 4.283 0.655 1.480 -2.5122 1.9823 1.0994 + 8882TIP3 H245516 4.298 0.519 1.545 3.3375 0.5898 -2.4606 + 8883TIP3 OH245517 6.175 2.600 9.601 0.1515 -0.7987 0.3857 + 8883TIP3 H145518 6.261 2.609 9.560 0.2808 -0.2161 0.7581 + 8883TIP3 H245519 6.113 2.610 9.530 0.3550 0.7648 0.3703 + 8884TIP3 OH245520 2.455 0.751 8.013 0.2278 0.2126 -0.1905 + 8884TIP3 H145521 2.461 0.726 8.105 1.0078 0.8228 -0.0570 + 8884TIP3 H245522 2.452 0.847 8.015 1.8612 0.3214 -0.8286 + 8885TIP3 OH245523 0.435 0.061 7.619 0.2795 -0.4525 -0.3238 + 8885TIP3 H145524 0.348 0.034 7.650 0.0709 1.4241 0.8984 + 8885TIP3 H245525 0.418 0.099 7.533 0.0437 -0.8637 -0.4676 + 8886TIP3 OH245526 6.409 0.061 8.118 0.4913 0.1492 0.4574 + 8886TIP3 H145527 6.451 -0.002 8.176 -0.8097 -0.5142 0.7154 + 8886TIP3 H245528 6.390 0.137 8.174 -0.5708 -0.4069 0.8901 + 8887TIP3 OH245529 5.908 0.024 1.023 -0.5942 0.3601 -0.1139 + 8887TIP3 H145530 5.894 0.106 1.070 -1.1115 -2.2203 5.0053 + 8887TIP3 H245531 6.001 0.005 1.035 0.0063 0.9893 -3.0653 + 8888TIP3 OH245532 1.197 6.268 9.441 0.1262 0.2332 -0.0183 + 8888TIP3 H145533 1.169 6.349 9.484 -0.6851 -0.5369 0.9757 + 8888TIP3 H245534 1.272 6.238 9.493 0.8265 0.6508 -0.7635 + 8889TIP3 OH245535 2.620 5.627 8.031 -0.3824 -0.4963 -0.4062 + 8889TIP3 H145536 2.607 5.663 7.943 -0.4692 -0.2407 -0.2907 + 8889TIP3 H245537 2.586 5.538 8.025 1.1633 -1.0792 -1.0972 + 8890TIP3 OH245538 6.051 0.468 2.843 0.1920 -0.5147 0.5350 + 8890TIP3 H145539 5.959 0.459 2.868 0.5603 -0.1446 2.1940 + 8890TIP3 H245540 6.060 0.559 2.815 0.3428 -0.0684 1.9201 + 8891TIP3 OH245541 4.388 2.077 8.762 0.3594 -0.2077 0.0199 + 8891TIP3 H145542 4.424 2.119 8.685 -2.2878 -0.7145 -1.6230 + 8891TIP3 H245543 4.327 2.141 8.799 -0.6904 -1.0813 -0.1474 + 8892TIP3 OH245544 1.988 2.877 8.342 -0.4522 0.2798 -0.0296 + 8892TIP3 H145545 1.920 2.885 8.274 0.5531 -2.6839 -1.5688 + 8892TIP3 H245546 2.066 2.852 8.294 0.8549 0.0853 2.0845 + 8893TIP3 OH245547 3.895 3.080 7.053 -0.0198 -0.2985 0.4514 + 8893TIP3 H145548 3.935 3.039 6.976 0.4735 -0.2443 0.6774 + 8893TIP3 H245549 3.802 3.057 7.047 -0.2132 0.6944 -0.8083 + 8894TIP3 OH245550 2.314 3.862 1.791 0.4766 -0.4200 0.8665 + 8894TIP3 H145551 2.334 3.852 1.884 -0.0092 0.3068 1.0608 + 8894TIP3 H245552 2.334 3.953 1.772 1.9007 -0.9140 -0.0918 + 8895TIP3 OH245553 1.376 2.050 8.922 1.1194 -0.1283 0.0792 + 8895TIP3 H145554 1.352 2.019 9.009 1.0011 -1.9541 -0.5661 + 8895TIP3 H245555 1.366 2.145 8.927 0.6726 -0.2384 1.9110 + 8896TIP3 OH245556 5.587 0.545 9.997 0.2877 -0.3233 -0.2390 + 8896TIP3 H145557 5.571 0.461 10.039 0.9941 -0.5327 -0.3783 + 8896TIP3 H245558 5.675 0.538 9.961 -0.4318 -0.2918 -2.1210 + 8897TIP3 OH245559 3.739 6.078 9.272 -0.3928 0.2542 0.3134 + 8897TIP3 H145560 3.812 6.130 9.305 -2.5769 2.6887 1.6753 + 8897TIP3 H245561 3.694 6.047 9.350 -0.0536 -2.5844 -0.4841 + 8898TIP3 OH245562 4.456 3.369 2.522 0.1989 0.0894 -0.3151 + 8898TIP3 H145563 4.397 3.294 2.513 2.3444 -1.6757 -0.7637 + 8898TIP3 H245564 4.399 3.446 2.517 -1.9864 -1.4724 -1.0220 + 8899TIP3 OH245565 1.087 1.684 9.891 0.4454 0.3765 0.6271 + 8899TIP3 H145566 1.032 1.638 9.828 -2.2409 -1.1819 3.7936 + 8899TIP3 H245567 1.175 1.647 9.878 -0.2526 -0.6915 -1.3750 + 8900TIP3 OH245568 0.190 0.484 0.098 -0.4699 -0.3099 -0.0716 + 8900TIP3 H145569 0.195 0.446 0.010 3.3905 0.4492 -0.3803 + 8900TIP3 H245570 0.134 0.560 0.088 0.2415 0.0265 -2.0583 + 8901TIP3 OH245571 5.680 5.778 9.986 0.8651 0.4024 0.2881 + 8901TIP3 H145572 5.720 5.786 9.900 2.2649 2.5241 1.0526 + 8901TIP3 H245573 5.679 5.684 10.004 1.1687 -0.0200 -1.7336 + 8902TIP3 OH245574 4.079 1.434 1.661 0.1379 0.3994 -0.1930 + 8902TIP3 H145575 4.058 1.451 1.569 0.0836 -3.0490 -0.9458 + 8902TIP3 H245576 4.169 1.401 1.659 0.7743 1.8918 1.2755 + 8903TIP3 OH245577 0.386 1.644 2.381 -0.8873 -0.1838 -0.4202 + 8903TIP3 H145578 0.302 1.599 2.368 -1.2356 0.2878 0.1104 + 8903TIP3 H245579 0.420 1.607 2.462 -1.5452 1.0188 0.4416 + 8904TIP3 OH245580 0.930 3.521 8.884 -0.1407 0.0192 0.2687 + 8904TIP3 H145581 0.968 3.465 8.952 -1.1922 -0.6939 0.2953 + 8904TIP3 H245582 0.881 3.587 8.932 1.7340 1.5031 0.2622 + 8905TIP3 OH245583 6.458 2.875 8.510 0.0584 0.5137 0.5025 + 8905TIP3 H145584 6.391 2.855 8.575 0.9449 0.3912 1.4177 + 8905TIP3 H245585 6.433 2.824 8.433 -1.6157 1.5249 0.3537 + 8906TIP3 OH245586 3.023 6.193 8.985 -0.1506 -0.1073 0.1262 + 8906TIP3 H145587 2.949 6.135 8.996 -0.9512 0.3582 -2.1831 + 8906TIP3 H245588 3.055 6.175 8.896 -0.8533 3.3320 -0.9758 + 8907TIP3 OH245589 2.178 5.346 0.936 0.2148 0.5656 -0.0129 + 8907TIP3 H145590 2.201 5.400 1.012 -0.5631 -0.6766 1.1394 + 8907TIP3 H245591 2.096 5.304 0.960 0.9119 -1.3545 -0.7537 + 8908TIP3 OH245592 4.487 1.154 3.081 -0.0767 0.1391 0.1476 + 8908TIP3 H145593 4.466 1.224 3.018 -0.0758 0.9650 1.0387 + 8908TIP3 H245594 4.421 1.164 3.150 0.8438 0.2268 1.0320 + 8909TIP3 OH245595 1.924 5.086 3.160 -0.3798 -0.4424 -0.1803 + 8909TIP3 H145596 1.902 5.176 3.184 1.2751 -0.2522 0.7458 + 8909TIP3 H245597 2.005 5.093 3.110 -0.9047 -1.3414 -1.2196 + 8910TIP3 OH245598 1.391 0.428 0.653 -0.1211 -0.1330 -0.5930 + 8910TIP3 H145599 1.337 0.456 0.578 -0.5980 -0.8975 -0.5424 + 8910TIP3 H245600 1.369 0.336 0.665 0.9155 -0.3483 -0.3164 + 8911TIP3 OH245601 4.300 3.688 6.827 -0.1578 -0.2627 -0.0054 + 8911TIP3 H145602 4.256 3.637 6.894 0.7024 1.1799 1.7273 + 8911TIP3 H245603 4.244 3.765 6.815 -0.8051 -0.9432 -1.6948 + 8912TIP3 OH245604 0.343 3.090 8.116 -0.0717 -0.5203 -0.2750 + 8912TIP3 H145605 0.293 3.090 8.198 0.3261 -0.3188 -0.0295 + 8912TIP3 H245606 0.294 3.147 8.058 -0.4870 -0.8538 -0.2620 + 8913TIP3 OH245607 1.022 0.376 1.166 0.2712 -0.8423 -0.2174 + 8913TIP3 H145608 0.937 0.336 1.183 -1.3917 1.7658 -1.6698 + 8913TIP3 H245609 1.056 0.397 1.253 -0.3513 -2.2820 0.4067 + 8914TIP3 OH245610 5.767 3.923 7.722 0.0235 0.1746 0.0378 + 8914TIP3 H145611 5.829 3.853 7.744 -1.8362 -1.1513 1.4172 + 8914TIP3 H245612 5.755 3.971 7.804 -1.1210 0.0799 -0.0565 + 8915TIP3 OH245613 4.724 3.036 7.496 0.7930 0.0754 -0.2820 + 8915TIP3 H145614 4.752 2.950 7.464 -0.5019 -0.6459 0.4194 + 8915TIP3 H245615 4.688 3.019 7.583 3.6906 1.9020 1.4314 + 8916TIP3 OH245616 3.439 3.181 1.762 -0.2492 -0.1870 0.3081 + 8916TIP3 H145617 3.405 3.264 1.727 -0.2080 0.0544 0.8262 + 8916TIP3 H245618 3.397 3.173 1.848 -1.2803 -1.3664 -0.2925 + 8917TIP3 OH245619 2.906 4.544 9.123 -0.0797 0.2846 -0.4514 + 8917TIP3 H145620 2.963 4.473 9.156 0.0010 0.9077 0.7956 + 8917TIP3 H245621 2.958 4.623 9.134 -0.5179 0.6522 -0.9924 + 8918TIP3 OH245622 3.555 3.979 2.502 0.4650 0.2702 -0.2060 + 8918TIP3 H145623 3.641 4.005 2.537 0.1001 0.1584 0.7935 + 8918TIP3 H245624 3.523 3.913 2.563 -0.2676 0.1923 -0.6639 + 8919TIP3 OH245625 4.249 4.146 8.439 0.3930 -0.0595 -0.7135 + 8919TIP3 H145626 4.234 4.222 8.495 1.1509 0.7173 -1.5261 + 8919TIP3 H245627 4.166 4.099 8.438 0.3675 -0.1057 1.0593 + 8920TIP3 OH245628 3.077 5.018 2.293 -0.7047 0.4738 0.2118 + 8920TIP3 H145629 3.050 5.072 2.218 -0.8959 -2.2777 -1.8275 + 8920TIP3 H245630 2.995 4.998 2.339 -1.2066 -1.2314 -1.3223 + 8921TIP3 OH245631 5.325 1.253 0.115 0.0651 0.0400 -0.2005 + 8921TIP3 H145632 5.355 1.342 0.135 -1.2159 0.3025 0.6643 + 8921TIP3 H245633 5.270 1.263 0.037 -0.1819 0.0216 -0.0277 + 8922TIP3 OH245634 3.279 4.594 9.227 0.5780 0.6109 -0.2127 + 8922TIP3 H145635 3.362 4.550 9.210 0.8183 0.3942 1.3624 + 8922TIP3 H245636 3.243 4.613 9.140 0.3173 -2.9131 -0.9945 + 8923TIP3 OH245637 5.886 3.374 2.041 -0.1678 0.2188 0.0783 + 8923TIP3 H145638 5.955 3.353 2.104 0.7699 1.7936 -0.3487 + 8923TIP3 H245639 5.811 3.399 2.094 0.3619 0.7663 0.5739 + 8924TIP3 OH245640 2.890 3.360 7.568 -0.5316 -0.3294 -0.2653 + 8924TIP3 H145641 2.882 3.266 7.583 0.7887 -0.1377 2.0890 + 8924TIP3 H245642 2.812 3.398 7.607 -0.0457 -0.3049 0.6997 + 8925TIP3 OH245643 4.998 0.622 2.454 0.5360 -0.1520 0.2566 + 8925TIP3 H145644 5.021 0.600 2.544 -0.4350 -2.4716 -0.0078 + 8925TIP3 H245645 5.069 0.585 2.401 0.7097 0.5242 0.0070 + 8926TIP3 OH245646 2.992 6.670 0.435 -0.3398 -0.4939 -0.0192 + 8926TIP3 H145647 2.925 6.667 0.504 0.5410 -0.2160 0.8707 + 8926TIP3 H245648 3.038 6.586 0.443 0.2094 -0.1763 0.1964 + 8927TIP3 OH245649 3.895 2.272 0.393 -0.3590 0.2237 -0.1873 + 8927TIP3 H145650 3.833 2.264 0.321 0.2463 0.0964 -0.7121 + 8927TIP3 H245651 3.914 2.182 0.418 -1.4959 0.2834 0.9701 + 8928TIP3 OH245652 6.446 5.952 0.761 -0.4181 -0.6305 -0.3642 + 8928TIP3 H145653 6.508 5.878 0.756 0.5379 0.2099 -1.7342 + 8928TIP3 H245654 6.500 6.029 0.742 -1.5824 0.3158 0.0915 + 8929TIP3 OH245655 2.270 6.583 1.851 -0.2693 0.8655 0.1999 + 8929TIP3 H145656 2.331 6.565 1.779 -0.5440 0.5579 0.0388 + 8929TIP3 H245657 2.293 6.519 1.918 0.1930 1.3575 0.5143 + 8930TIP3 OH245658 4.705 0.037 2.653 0.1795 -0.3060 -0.0993 + 8930TIP3 H145659 4.644 -0.033 2.674 -1.2163 0.7791 -0.3879 + 8930TIP3 H245660 4.712 0.087 2.735 -0.9754 0.7595 -0.6182 + 8931TIP3 OH245661 0.115 4.311 3.331 0.2044 -0.0602 0.8940 + 8931TIP3 H145662 0.023 4.329 3.314 0.6818 1.9009 0.0789 + 8931TIP3 H245663 0.115 4.238 3.393 -1.8857 0.3390 1.4213 + 8932TIP3 OH245664 0.734 5.349 1.262 0.4159 -0.2387 -0.1645 + 8932TIP3 H145665 0.692 5.383 1.341 -0.8931 -0.0746 -0.9164 + 8932TIP3 H245666 0.825 5.381 1.268 0.2416 0.0865 1.0694 + 8933TIP3 OH245667 0.540 6.076 9.452 -0.3161 0.5815 -0.2441 + 8933TIP3 H145668 0.624 6.031 9.459 -1.8537 -3.1271 -2.5350 + 8933TIP3 H245669 0.544 6.122 9.368 -0.3944 0.9939 -0.0292 + 8934TIP3 OH245670 6.010 1.939 1.155 -0.0862 0.1470 -0.3944 + 8934TIP3 H145671 5.952 1.936 1.231 1.3129 2.0291 0.8703 + 8934TIP3 H245672 6.097 1.921 1.191 0.4549 -0.2058 -1.8022 + 8935TIP3 OH245673 6.427 1.229 0.336 -0.1201 0.4539 -0.3447 + 8935TIP3 H145674 6.432 1.193 0.247 1.2204 -0.5592 0.0972 + 8935TIP3 H245675 6.468 1.315 0.330 1.2637 -0.1808 -0.4701 + 8936TIP3 OH245676 4.160 2.061 1.460 0.2031 0.0665 0.0654 + 8936TIP3 H145677 4.170 2.008 1.381 0.9634 0.6945 -0.2759 + 8936TIP3 H245678 4.249 2.068 1.495 -0.1501 -0.3545 1.0869 + 8937TIP3 OH245679 3.230 1.313 1.438 -0.0943 0.3721 -0.6645 + 8937TIP3 H145680 3.258 1.404 1.446 -0.9213 0.5075 1.2728 + 8937TIP3 H245681 3.309 1.265 1.412 1.0453 1.2653 0.9633 + 8938TIP3 OH245682 0.528 3.260 0.809 0.5434 0.1054 -0.1647 + 8938TIP3 H145683 0.479 3.180 0.787 0.0552 0.4921 -0.5045 + 8938TIP3 H245684 0.589 3.271 0.736 1.2478 -0.4496 0.3228 + 8939TIP3 OH245685 1.919 1.718 9.170 0.0320 -0.0661 -0.4520 + 8939TIP3 H145686 1.838 1.666 9.169 -0.1441 0.2033 -1.3397 + 8939TIP3 H245687 1.988 1.655 9.188 -0.3560 -0.3287 0.1437 + 8940TIP3 OH245688 2.887 1.482 7.201 -0.2493 0.1206 0.2446 + 8940TIP3 H145689 2.976 1.459 7.175 -1.0149 -1.7834 -0.9010 + 8940TIP3 H245690 2.845 1.507 7.119 -1.5199 -1.7477 0.2749 + 8941TIP3 OH245691 2.053 0.404 2.431 -0.6837 -0.3650 -0.0552 + 8941TIP3 H145692 2.075 0.415 2.523 1.5390 -1.3178 -0.3938 + 8941TIP3 H245693 2.000 0.481 2.409 0.4981 0.9756 1.5073 + 8942TIP3 OH245694 4.491 4.617 6.663 -0.3414 0.2532 -0.1996 + 8942TIP3 H145695 4.470 4.627 6.570 0.5996 1.6539 -0.2883 + 8942TIP3 H245696 4.427 4.671 6.708 -0.1728 0.3708 -0.1017 + 8943TIP3 OH245697 2.982 3.125 2.557 -0.2840 -0.1085 -0.1700 + 8943TIP3 H145698 2.892 3.157 2.562 0.4643 1.8993 1.9667 + 8943TIP3 H245699 3.031 3.195 2.514 0.4186 -0.8048 -0.5365 + 8944TIP3 OH245700 3.318 2.189 8.881 0.0309 -0.6368 0.0711 + 8944TIP3 H145701 3.288 2.257 8.822 1.1253 -0.6426 -0.5180 + 8944TIP3 H245702 3.290 2.107 8.840 -0.2940 -0.5953 0.2042 + 8945TIP3 OH245703 5.327 2.773 7.188 -0.0521 0.4062 -0.5900 + 8945TIP3 H145704 5.398 2.832 7.214 -1.1368 1.1964 0.7485 + 8945TIP3 H245705 5.365 2.718 7.120 2.1491 0.1435 0.7418 + 8946TIP3 OH245706 0.677 2.378 1.930 -0.7186 -0.0803 -0.3015 + 8946TIP3 H145707 0.648 2.289 1.910 0.2939 -0.4353 -0.2169 + 8946TIP3 H245708 0.625 2.404 2.006 -2.1108 -0.0152 -1.2405 + 8947TIP3 OH245709 5.057 0.883 1.998 -0.2362 0.0726 -0.0165 + 8947TIP3 H145710 4.979 0.902 1.946 -0.2458 1.1182 0.3611 + 8947TIP3 H245711 5.037 0.801 2.043 -0.8102 -0.0628 -0.5040 + 8948TIP3 OH245712 1.279 1.640 7.680 -0.4807 -0.3665 -0.0943 + 8948TIP3 H145713 1.255 1.693 7.604 1.1665 -0.2449 -0.5753 + 8948TIP3 H245714 1.197 1.604 7.712 -1.5039 1.5450 -0.4555 + 8949TIP3 OH245715 2.761 2.535 2.375 -0.6136 0.6896 -0.1435 + 8949TIP3 H145716 2.673 2.543 2.412 -1.0902 1.5746 -1.3934 + 8949TIP3 H245717 2.810 2.606 2.415 -0.8507 1.0305 -0.4499 + 8950TIP3 OH245718 5.156 1.819 2.156 -0.0396 0.0412 -0.0109 + 8950TIP3 H145719 5.122 1.796 2.243 0.3958 1.6924 0.6215 + 8950TIP3 H245720 5.248 1.792 2.159 0.1000 0.5404 0.2150 + 8951TIP3 OH245721 0.812 1.179 2.912 -0.2350 0.1358 0.0738 + 8951TIP3 H145722 0.802 1.087 2.888 -0.4204 0.5936 -1.6816 + 8951TIP3 H245723 0.859 1.176 2.995 2.1531 -1.4811 -1.2238 + 8952TIP3 OH245724 5.860 4.665 2.157 -0.3644 0.2210 -0.7422 + 8952TIP3 H145725 5.816 4.635 2.236 -0.8255 -3.1388 -2.1314 + 8952TIP3 H245726 5.791 4.703 2.103 -0.4367 0.5328 -0.4305 + 8953TIP3 OH245727 5.095 1.639 2.397 0.4050 -0.0257 -0.2303 + 8953TIP3 H145728 5.136 1.554 2.412 0.5310 -0.1940 -1.4071 + 8953TIP3 H245729 5.022 1.642 2.459 0.8870 -0.6370 0.3853 + 8954TIP3 OH245730 3.301 5.187 1.549 -0.4671 0.0146 -0.1311 + 8954TIP3 H145731 3.208 5.169 1.536 -0.2136 -0.6377 -1.0960 + 8954TIP3 H245732 3.344 5.105 1.527 0.2617 -0.0739 1.4952 + 8955TIP3 OH245733 0.372 0.195 2.757 -0.1537 -0.8207 -0.1615 + 8955TIP3 H145734 0.378 0.105 2.790 1.2315 -0.6760 0.0320 + 8955TIP3 H245735 0.325 0.242 2.826 0.8866 -0.9805 0.6872 + 8956TIP3 OH245736 3.171 6.404 1.097 -0.1215 -0.6944 0.1756 + 8956TIP3 H145737 3.210 6.371 1.178 0.7005 -0.8917 -0.2928 + 8956TIP3 H245738 3.105 6.467 1.126 0.8998 0.0468 0.9702 + 8957TIP3 OH245739 5.225 0.303 1.150 0.0399 -0.5374 -0.0615 + 8957TIP3 H145740 5.238 0.385 1.197 0.6806 -0.1740 -0.8400 + 8957TIP3 H245741 5.274 0.238 1.201 -0.9890 -0.5844 0.9077 + 8958TIP3 OH245742 0.728 0.123 9.754 0.1337 0.7178 0.1726 + 8958TIP3 H145743 0.727 0.123 9.849 2.4932 -0.5207 0.2839 + 8958TIP3 H245744 0.733 0.215 9.729 -2.9381 1.2447 1.0576 + 8959TIP3 OH245745 6.175 0.984 8.600 0.6548 -0.0651 0.2927 + 8959TIP3 H145746 6.215 1.069 8.582 -0.1921 0.2882 0.0477 + 8959TIP3 H245747 6.118 0.967 8.525 0.7884 -0.8385 0.3510 + 8960TIP3 OH245748 4.260 0.817 0.026 -0.0750 0.4850 0.8375 + 8960TIP3 H145749 4.230 0.727 0.014 -0.2534 0.8437 -2.2729 + 8960TIP3 H245750 4.195 0.870 -0.020 1.0461 2.0192 0.9432 + 8961TIP3 OH245751 4.447 4.861 8.686 0.3654 0.2998 -0.2896 + 8961TIP3 H145752 4.457 4.847 8.592 -1.0038 1.7486 -0.6805 + 8961TIP3 H245753 4.510 4.930 8.707 0.1763 0.4613 -0.2611 + 8962TIP3 OH245754 1.550 2.861 0.953 0.0215 0.1334 0.1367 + 8962TIP3 H145755 1.465 2.819 0.963 0.0331 -0.1251 -0.8257 + 8962TIP3 H245756 1.608 2.792 0.922 0.1583 0.7039 -0.9424 + 8963TIP3 OH245757 6.597 5.192 9.835 0.0146 -0.4645 0.6992 + 8963TIP3 H145758 6.516 5.190 9.885 -0.4679 3.6419 0.4018 + 8963TIP3 H245759 6.664 5.220 9.898 0.1898 0.8278 -0.0169 + 8964TIP3 OH245760 0.037 3.526 8.924 -0.2064 0.3943 -0.1584 + 8964TIP3 H145761 0.040 3.435 8.892 -1.1494 -0.0493 0.9349 + 8964TIP3 H245762 0.122 3.562 8.901 -0.0356 -0.5850 -1.1548 + 8965TIP3 OH245763 0.322 6.407 9.771 0.7987 0.0180 -0.2778 + 8965TIP3 H145764 0.418 6.408 9.775 0.7754 0.1255 0.3571 + 8965TIP3 H245765 0.302 6.354 9.695 1.3842 0.8650 -1.0520 + 8966TIP3 OH245766 4.648 5.641 1.348 0.1867 -0.1861 -0.2242 + 8966TIP3 H145767 4.574 5.583 1.332 -1.6217 1.8345 0.3048 + 8966TIP3 H245768 4.629 5.719 1.295 2.4300 0.0335 -0.7922 + 8967TIP3 OH245769 4.379 3.086 7.438 -0.1704 0.0146 0.2135 + 8967TIP3 H145770 4.304 3.144 7.452 1.0288 1.6065 0.2864 + 8967TIP3 H245771 4.456 3.143 7.445 1.0091 -1.2713 -1.3400 + 8968TIP3 OH245772 5.976 3.146 7.231 0.4286 0.0965 -0.4179 + 8968TIP3 H145773 6.023 3.162 7.312 1.8549 0.9429 -1.3617 + 8968TIP3 H245774 6.001 3.057 7.205 -0.4405 -0.3713 0.3125 + 8969TIP3 OH245775 3.655 4.561 2.819 0.2169 0.3978 -0.6501 + 8969TIP3 H145776 3.652 4.466 2.804 0.2068 0.4498 -1.0047 + 8969TIP3 H245777 3.574 4.580 2.865 -0.2039 0.3522 -1.3483 + 8970TIP3 OH245778 0.772 6.461 6.529 0.1934 0.0750 0.0788 + 8970TIP3 H145779 0.736 6.452 6.617 -0.3415 1.0396 -0.0235 + 8970TIP3 H245780 0.721 6.533 6.490 3.4680 2.9679 0.5927 + 8971TIP3 OH245781 4.148 5.862 0.758 0.0116 -0.5049 0.2472 + 8971TIP3 H145782 4.206 5.930 0.792 -1.0295 0.6947 -0.3343 + 8971TIP3 H245783 4.204 5.809 0.701 1.4102 -1.6041 2.4869 + 8972TIP3 OH245784 3.470 3.807 0.052 -0.1900 0.0671 -0.1268 + 8972TIP3 H145785 3.562 3.785 0.039 -0.1016 0.0074 0.5702 + 8972TIP3 H245786 3.464 3.833 0.144 -0.9538 -0.3898 -0.0348 + 8973TIP3 OH245787 5.965 1.721 3.020 0.2325 -0.0838 -0.0933 + 8973TIP3 H145788 5.974 1.800 2.968 1.1934 -1.1387 -1.6141 + 8973TIP3 H245789 6.051 1.708 3.060 0.2301 -0.6162 -0.2538 + 8974TIP3 OH245790 5.455 3.194 7.471 0.1297 -0.1374 -0.1023 + 8974TIP3 H145791 5.445 3.211 7.378 -0.4391 1.4639 0.2260 + 8974TIP3 H245792 5.433 3.101 7.481 2.3643 -0.9310 -1.8518 + 8975TIP3 OH245793 4.981 3.603 0.779 -0.5926 0.8162 0.2682 + 8975TIP3 H145794 5.016 3.566 0.698 -2.4609 -2.5692 0.8640 + 8975TIP3 H245795 4.925 3.675 0.750 -0.4999 0.2686 -1.3710 + 8976TIP3 OH245796 5.862 3.409 1.187 0.0378 0.3871 -0.1741 + 8976TIP3 H145797 5.919 3.335 1.208 -1.1830 -0.4684 0.1917 + 8976TIP3 H245798 5.905 3.452 1.113 1.8079 0.5069 0.8672 + 8977TIP3 OH245799 0.699 2.736 1.195 0.4527 -0.8327 0.1050 + 8977TIP3 H145800 0.705 2.734 1.291 -1.3610 1.6308 0.3894 + 8977TIP3 H245801 0.647 2.659 1.173 -1.7383 0.1278 1.4930 + 8978TIP3 OH245802 1.105 0.049 8.269 -0.1087 -0.3791 -0.8568 + 8978TIP3 H145803 1.053 0.123 8.238 -1.8795 -1.8644 -1.6015 + 8978TIP3 H245804 1.154 0.085 8.343 1.1976 2.2248 -2.7882 + 8979TIP3 OH245805 4.388 4.460 7.106 0.3939 0.5933 0.3246 + 8979TIP3 H145806 4.431 4.374 7.116 0.4297 0.6098 0.3161 + 8979TIP3 H245807 4.322 4.446 7.039 -0.1101 0.3796 0.8507 + 8980TIP3 OH245808 2.696 3.633 1.517 0.1029 -0.0729 0.6575 + 8980TIP3 H145809 2.748 3.608 1.594 -2.2128 -1.2239 1.9508 + 8980TIP3 H245810 2.662 3.720 1.539 0.3252 0.0723 0.4343 + 8981TIP3 OH245811 2.950 5.278 9.916 -0.7352 0.0726 0.2194 + 8981TIP3 H145812 2.977 5.328 9.839 -0.4794 0.9066 0.8309 + 8981TIP3 H245813 2.856 5.262 9.903 -0.3224 -1.4558 -1.1509 + 8982TIP3 OH245814 1.650 5.357 9.881 -0.3381 -0.0057 -0.0395 + 8982TIP3 H145815 1.740 5.374 9.908 1.2254 -2.8611 -2.7119 + 8982TIP3 H245816 1.636 5.412 9.805 -0.3406 -0.4986 -0.4035 + 8983TIP3 OH245817 0.406 4.381 9.946 1.0058 0.1938 -0.2414 + 8983TIP3 H145818 0.479 4.327 9.917 0.5371 0.1512 -1.3631 + 8983TIP3 H245819 0.355 4.324 10.003 1.4013 -0.0255 -0.1049 + 8984TIP3 OH245820 4.499 2.881 6.717 0.4748 0.7462 0.2243 + 8984TIP3 H145821 4.475 2.969 6.687 1.3996 0.7640 -0.4941 + 8984TIP3 H245822 4.442 2.865 6.792 -1.3187 1.0472 -0.9989 + 8985TIP3 OH245823 1.564 4.693 9.962 0.4374 -0.1498 0.1704 + 8985TIP3 H145824 1.480 4.670 9.923 0.2896 0.3196 0.2083 + 8985TIP3 H245825 1.628 4.642 9.913 0.1709 -0.2074 -0.1209 + 8986TIP3 OH245826 6.590 5.224 6.932 0.3187 0.0453 0.2220 + 8986TIP3 H145827 6.562 5.278 6.859 0.9968 -0.3136 -0.3228 + 8986TIP3 H245828 6.662 5.273 6.973 0.0987 0.1366 0.5000 + 8987TIP3 OH245829 2.616 6.226 9.628 -0.3646 -0.3530 0.2846 + 8987TIP3 H145830 2.529 6.254 9.659 -0.7816 0.7738 -1.7024 + 8987TIP3 H245831 2.675 6.296 9.657 -0.3618 -0.4362 0.4782 + 8988TIP3 OH245832 3.966 6.478 1.464 0.4326 0.1152 0.1771 + 8988TIP3 H145833 4.039 6.510 1.517 0.2414 0.8649 0.0069 + 8988TIP3 H245834 3.922 6.414 1.520 1.1696 -0.2836 0.3080 + 8989TIP3 OH245835 4.582 6.352 0.493 -0.5160 -0.2582 -0.5276 + 8989TIP3 H145836 4.615 6.338 0.404 0.0562 0.6599 -0.4649 + 8989TIP3 H245837 4.647 6.310 0.549 -0.9936 -1.0367 -0.5428 + 8990TIP3 OH245838 5.105 4.388 7.992 0.3133 0.2174 0.2425 + 8990TIP3 H145839 5.074 4.397 8.083 -1.4131 -0.2350 -0.2570 + 8990TIP3 H245840 5.031 4.418 7.939 1.7711 1.7301 -1.0219 + 8991TIP3 OH245841 1.759 5.493 8.872 0.1891 -0.0867 -0.1159 + 8991TIP3 H145842 1.764 5.572 8.820 1.9685 0.4339 0.7735 + 8991TIP3 H245843 1.814 5.510 8.948 -0.6865 -1.5761 0.9199 + 8992TIP3 OH245844 6.218 2.658 0.181 -0.4622 0.0015 -0.0105 + 8992TIP3 H145845 6.179 2.713 0.250 -0.6829 -0.4972 0.2679 + 8992TIP3 H245846 6.313 2.668 0.193 -0.5002 0.3594 0.0040 + 8993TIP3 OH245847 0.583 2.546 7.190 0.7598 0.6300 0.2495 + 8993TIP3 H145848 0.500 2.498 7.181 0.8584 0.5373 -0.1706 + 8993TIP3 H245849 0.603 2.541 7.284 0.3388 0.5704 0.3384 + 8994TIP3 OH245850 0.150 5.785 8.607 0.0758 -0.1068 -0.3200 + 8994TIP3 H145851 0.064 5.770 8.568 -0.4898 -0.3441 0.9382 + 8994TIP3 H245852 0.152 5.879 8.625 -0.1601 -0.1897 0.1580 + 8995TIP3 OH245853 1.488 5.713 8.933 -0.5046 0.4901 -0.5895 + 8995TIP3 H145854 1.498 5.749 9.021 -0.5003 -1.8408 0.4570 + 8995TIP3 H245855 1.420 5.766 8.892 -1.3801 0.8916 1.2791 + 8996TIP3 OH245856 6.385 3.319 9.124 0.3142 -0.3749 -0.1371 + 8996TIP3 H145857 6.406 3.283 9.038 -1.0812 -2.5819 0.3652 + 8996TIP3 H245858 6.297 3.355 9.115 0.6201 0.4563 0.0860 + 8997TIP3 OH245859 5.695 0.144 9.531 -0.0882 -0.4138 -0.0535 + 8997TIP3 H145860 5.786 0.115 9.529 0.0870 0.1015 0.1207 + 8997TIP3 H245861 5.679 0.168 9.622 -0.2400 -0.0451 -0.1726 + 8998TIP3 OH245862 3.840 0.148 9.352 -0.2126 -0.2737 0.0664 + 8998TIP3 H145863 3.804 0.093 9.283 0.9613 0.2944 -1.0492 + 8998TIP3 H245864 3.901 0.206 9.307 0.5994 0.1144 1.5807 + 8999TIP3 OH245865 6.234 4.749 7.829 -0.1439 0.2281 0.0578 + 8999TIP3 H145866 6.262 4.693 7.901 1.0447 0.3064 -0.3144 + 8999TIP3 H245867 6.217 4.689 7.757 -0.3147 0.2257 0.1014 + 9000TIP3 OH245868 6.176 3.774 7.836 0.5725 -0.3022 -0.0736 + 9000TIP3 H145869 6.140 3.818 7.759 0.3896 0.4416 0.4320 + 9000TIP3 H245870 6.177 3.681 7.812 0.4019 -0.0924 -0.9228 + 9001TIP3 OH245871 1.842 4.473 6.733 0.4181 0.4349 0.1064 + 9001TIP3 H145872 1.823 4.565 6.752 -0.5671 0.1112 0.7656 + 9001TIP3 H245873 1.762 4.440 6.692 1.0575 0.0652 -0.8825 + 9002TIP3 OH245874 1.971 1.842 0.707 -0.4833 -0.1560 0.1500 + 9002TIP3 H145875 1.913 1.845 0.783 -0.4356 -0.0819 0.1846 + 9002TIP3 H245876 1.940 1.914 0.652 -0.4877 -0.1799 0.1216 + 9003TIP3 OH245877 0.759 0.895 9.973 0.0509 0.5671 -0.3284 + 9003TIP3 H145878 0.699 0.876 9.900 -0.4329 1.6155 -0.2310 + 9003TIP3 H245879 0.726 0.977 10.009 1.4511 1.0716 -0.1479 + 9004TIP3 OH245880 5.941 5.300 0.986 -0.1101 0.1793 0.1970 + 9004TIP3 H145881 5.852 5.268 0.971 -0.3389 -0.5453 2.6862 + 9004TIP3 H245882 5.929 5.391 1.013 0.0887 0.6404 -1.1817 + 9005TIP3 OH245883 1.112 1.231 1.851 -0.1050 -0.1512 0.4414 + 9005TIP3 H145884 1.100 1.298 1.784 -1.1283 -0.2355 0.5165 + 9005TIP3 H245885 1.125 1.280 1.932 0.4473 -0.0482 0.2917 + 9006TIP3 OH245886 6.108 0.007 0.272 -0.2904 0.0929 -0.6457 + 9006TIP3 H145887 6.130 -0.086 0.264 -2.1027 -0.6705 1.8833 + 9006TIP3 H245888 6.030 0.018 0.217 -1.1086 -0.3510 0.3932 + 9007TIP3 OH245889 0.656 3.787 9.459 0.1200 -0.1010 -0.6321 + 9007TIP3 H145890 0.690 3.857 9.403 0.0472 -0.4828 -1.1601 + 9007TIP3 H245891 0.734 3.737 9.484 0.2144 0.3837 0.0442 + 9008TIP3 OH245892 0.713 3.622 9.074 -0.2342 0.0114 -0.1681 + 9008TIP3 H145893 0.642 3.584 9.024 -1.3968 2.4086 -0.4822 + 9008TIP3 H245894 0.731 3.558 9.143 -0.5061 -2.0605 -1.9220 + 9009TIP3 OH245895 3.419 5.513 8.212 -0.3970 -0.4712 0.6787 + 9009TIP3 H145896 3.461 5.572 8.149 0.9339 -0.4880 1.5250 + 9009TIP3 H245897 3.357 5.463 8.159 -1.6159 1.6998 -0.0564 + 9010TIP3 OH245898 4.030 4.928 0.606 -0.0964 -0.5173 -0.3868 + 9010TIP3 H145899 3.960 4.962 0.662 -0.3183 1.6179 -1.8127 + 9010TIP3 H245900 4.007 4.837 0.591 -0.9528 -0.6634 1.5601 + 9011TIP3 OH245901 6.029 3.542 8.577 -0.5930 -0.5645 0.0748 + 9011TIP3 H145902 6.003 3.519 8.666 0.9443 -1.1551 0.4118 + 9011TIP3 H245903 6.066 3.461 8.541 0.4015 0.1058 -0.4621 + 9012TIP3 OH245904 0.966 1.503 2.641 0.4522 0.2115 0.1608 + 9012TIP3 H145905 0.888 1.481 2.590 1.3165 -0.6534 -0.8371 + 9012TIP3 H245906 0.934 1.514 2.730 -1.4296 3.4760 -0.7474 + 9013TIP3 OH245907 5.772 6.342 0.416 -0.3010 0.3027 0.1340 + 9013TIP3 H145908 5.797 6.250 0.422 -0.6462 0.1135 -1.1024 + 9013TIP3 H245909 5.810 6.382 0.494 1.1168 -0.5982 -0.0593 + 9014TIP3 OH245910 3.269 6.569 8.593 0.0913 -0.0092 -0.0644 + 9014TIP3 H145911 3.191 6.619 8.568 0.0866 -1.0596 -2.3320 + 9014TIP3 H245912 3.242 6.478 8.587 0.8360 -0.3725 1.5315 + 9015TIP3 OH245913 1.081 3.878 8.608 0.2078 -0.3192 -0.2368 + 9015TIP3 H145914 1.064 3.838 8.693 -1.3033 0.9298 0.0950 + 9015TIP3 H245915 1.153 3.938 8.624 0.2845 -0.4785 0.0276 + 9016TIP3 OH245916 2.218 3.841 6.990 0.1015 -0.2803 0.0858 + 9016TIP3 H145917 2.136 3.845 7.039 -0.7508 1.9526 -1.3949 + 9016TIP3 H245918 2.193 3.805 6.905 0.0874 2.7042 -1.2724 + 9017TIP3 OH245919 5.742 5.388 2.206 0.0766 -0.1386 -0.1108 + 9017TIP3 H145920 5.679 5.446 2.249 -1.2509 -1.5351 -0.0864 + 9017TIP3 H245921 5.747 5.311 2.262 0.5907 -0.7335 -0.9381 + 9018TIP3 OH245922 0.525 2.782 0.949 -0.4257 -0.0370 -0.1027 + 9018TIP3 H145923 0.597 2.823 0.900 -0.1476 0.5056 0.7338 + 9018TIP3 H245924 0.568 2.720 1.007 -0.5184 0.9275 1.0440 + 9019TIP3 OH245925 2.415 2.291 9.934 0.3415 0.5134 -0.2968 + 9019TIP3 H145926 2.358 2.366 9.953 -0.1902 -0.1138 0.6491 + 9019TIP3 H245927 2.356 2.222 9.906 0.9394 0.7786 -2.3631 + 9020TIP3 OH245928 0.640 1.172 9.915 -0.0621 0.1744 0.5859 + 9020TIP3 H145929 0.566 1.112 9.925 0.1261 -0.0779 0.4791 + 9020TIP3 H245930 0.624 1.216 9.832 1.0110 -1.4534 -0.5603 + 9021TIP3 OH245931 5.007 6.679 2.340 0.0320 0.2580 -0.0336 + 9021TIP3 H145932 4.996 6.689 2.435 0.1430 0.0768 0.0003 + 9021TIP3 H245933 4.933 6.625 2.313 0.4185 -0.3424 0.0769 + 9022TIP3 OH245934 5.539 2.831 1.160 -0.2488 0.0973 -0.1882 + 9022TIP3 H145935 5.509 2.742 1.180 -0.3469 0.0225 -0.6585 + 9022TIP3 H245936 5.624 2.818 1.119 -0.7616 0.1456 -1.2954 + 9023TIP3 OH245937 3.451 2.084 9.515 -0.3286 0.1529 -0.1363 + 9023TIP3 H145938 3.493 2.166 9.490 1.8502 -0.9355 -0.2473 + 9023TIP3 H245939 3.468 2.024 9.442 2.1384 -1.7015 1.7920 + 9024TIP3 OH245940 2.620 6.018 1.125 0.6034 -0.2077 0.3550 + 9024TIP3 H145941 2.607 6.113 1.121 0.2792 -0.2369 0.7490 + 9024TIP3 H245942 2.643 6.001 1.216 0.5882 -0.5214 0.2991 + 9025TIP3 OH245943 4.018 5.347 8.008 0.1506 -0.1225 0.1855 + 9025TIP3 H145944 4.048 5.370 8.096 0.0920 2.3611 -0.3877 + 9025TIP3 H245945 3.923 5.338 8.017 0.1640 -0.0772 0.3948 + 9026TIP3 OH245946 3.199 4.588 6.847 -0.0888 -0.4119 -0.5700 + 9026TIP3 H145947 3.155 4.561 6.767 -1.7983 0.3098 0.0734 + 9026TIP3 H245948 3.242 4.670 6.825 -2.0435 0.7431 -0.3649 + 9027TIP3 OH245949 1.047 2.234 1.282 0.1598 0.2352 0.6961 + 9027TIP3 H145950 1.117 2.179 1.248 -0.4582 -0.5313 0.6386 + 9027TIP3 H245951 1.088 2.281 1.355 0.5977 -0.6014 1.0082 + 9028TIP3 OH245952 3.552 1.131 8.738 0.2124 -0.5713 0.3296 + 9028TIP3 H145953 3.611 1.057 8.720 0.7004 -0.4108 1.1780 + 9028TIP3 H245954 3.560 1.145 8.833 -2.3075 -1.4800 0.7471 + 9029TIP3 OH245955 4.676 3.941 7.751 -0.6082 -0.0547 -0.0274 + 9029TIP3 H145956 4.730 3.916 7.826 0.2363 -2.0686 -1.2340 + 9029TIP3 H245957 4.586 3.932 7.782 -0.2689 -1.0184 0.7232 + 9030TIP3 OH245958 5.733 0.016 9.816 -0.1181 -0.1055 -0.5143 + 9030TIP3 H145959 5.814 0.057 9.845 1.0815 -2.2441 -0.6314 + 9030TIP3 H245960 5.759 -0.041 9.743 -2.0202 0.3748 -1.6504 + 9031TIP3 OH245961 3.324 6.236 2.745 0.5839 -0.3587 0.0438 + 9031TIP3 H145962 3.391 6.288 2.789 -0.6914 0.8595 0.5980 + 9031TIP3 H245963 3.291 6.175 2.811 0.9581 -0.8053 -0.1687 + 9032TIP3 OH245964 3.785 4.275 1.786 -0.0339 -0.6163 -0.1010 + 9032TIP3 H145965 3.826 4.269 1.700 0.7280 -1.4977 0.3130 + 9032TIP3 H245966 3.703 4.321 1.770 -0.1714 -1.2704 -1.3973 + 9033TIP3 OH245967 3.681 3.540 9.945 0.6037 0.1022 -0.3318 + 9033TIP3 H145968 3.768 3.542 9.904 0.9894 1.2924 0.4886 + 9033TIP3 H245969 3.679 3.618 10.000 -1.5452 0.9247 -1.4389 + 9034TIP3 OH245970 0.595 5.598 6.763 0.2921 -0.3029 0.0166 + 9034TIP3 H145971 0.600 5.693 6.765 0.1386 -0.3080 0.7151 + 9034TIP3 H245972 0.505 5.578 6.789 0.1972 -0.6291 -0.5366 + 9035TIP3 OH245973 0.898 0.766 7.844 0.1041 0.5511 -0.0861 + 9035TIP3 H145974 0.875 0.700 7.778 0.5031 0.4484 -0.1238 + 9035TIP3 H245975 0.867 0.728 7.927 0.2041 0.3796 -0.1263 + 9036TIP3 OH245976 5.073 2.467 1.280 -0.1781 -0.2796 0.2066 + 9036TIP3 H145977 5.003 2.457 1.216 0.6033 -0.7352 -0.5803 + 9036TIP3 H245978 5.097 2.378 1.304 -0.8040 -0.1254 1.5444 + 9037TIP3 OH245979 0.022 1.616 7.916 -0.0392 0.2581 -0.1972 + 9037TIP3 H145980 0.087 1.547 7.928 1.5340 1.3773 -1.7432 + 9037TIP3 H245981 0.066 1.696 7.947 -0.5764 1.0806 -1.4971 + 9038TIP3 OH245982 5.758 2.693 2.756 0.5585 -0.2606 0.1560 + 9038TIP3 H145983 5.758 2.743 2.675 -0.2990 -0.0199 0.2842 + 9038TIP3 H245984 5.688 2.628 2.744 -0.8715 0.9659 1.3699 + 9039TIP3 OH245985 0.400 3.486 0.711 0.6489 0.1244 0.1358 + 9039TIP3 H145986 0.471 3.535 0.752 1.8898 -0.1904 -1.5080 + 9039TIP3 H245987 0.410 3.397 0.745 0.7964 0.1641 0.1976 + 9040TIP3 OH245988 5.139 0.975 9.648 -0.2138 0.8137 0.9036 + 9040TIP3 H145989 5.075 0.987 9.718 1.0122 0.5023 2.1087 + 9040TIP3 H245990 5.086 0.964 9.569 -1.6637 0.1198 1.9280 + 9041TIP3 OH245991 0.869 3.570 8.219 -0.5237 -0.1870 -0.0677 + 9041TIP3 H145992 0.904 3.646 8.266 -0.3312 0.5274 -1.3344 + 9041TIP3 H245993 0.921 3.497 8.251 -0.6649 0.2031 1.1224 + 9042TIP3 OH245994 3.603 6.328 0.175 -0.1787 -0.7359 0.1521 + 9042TIP3 H145995 3.570 6.417 0.172 -3.5451 -1.7506 2.0730 + 9042TIP3 H245996 3.611 6.302 0.083 -0.7266 0.9759 -0.4048 + 9043TIP3 OH245997 4.518 2.361 2.037 -0.3518 0.0239 -0.0492 + 9043TIP3 H145998 4.554 2.305 1.968 -1.6487 -1.1572 0.1777 + 9043TIP3 H245999 4.501 2.301 2.110 -3.0859 0.3528 -0.2850 + 9044TIP3 OH246000 2.198 5.718 7.760 -0.4906 0.2884 -0.4436 + 9044TIP3 H146001 2.243 5.753 7.683 -0.0384 0.6388 -0.0300 + 9044TIP3 H246002 2.269 5.687 7.817 -0.8719 -3.2585 -1.6545 + 9045TIP3 OH246003 4.678 6.233 7.009 -0.4443 -0.4161 -0.4504 + 9045TIP3 H146004 4.608 6.287 7.045 1.3313 0.2375 2.2747 + 9045TIP3 H246005 4.633 6.171 6.951 -2.8948 1.8810 -1.2183 + 9046TIP3 OH246006 5.706 4.793 0.575 0.3011 0.2575 -0.1199 + 9046TIP3 H146007 5.753 4.780 0.492 0.9519 1.0684 0.1169 + 9046TIP3 H246008 5.650 4.869 0.559 0.0201 0.0847 0.0248 + 9047TIP3 OH246009 1.429 3.456 2.091 0.7938 -0.2369 0.4244 + 9047TIP3 H146010 1.340 3.490 2.093 1.2432 1.6456 -2.9461 + 9047TIP3 H246011 1.473 3.496 2.166 -0.8387 -0.1304 1.3480 + 9048TIP3 OH246012 2.894 6.431 1.376 -0.0632 -0.3718 0.4228 + 9048TIP3 H146013 2.851 6.473 1.451 -1.4053 1.9242 -1.4804 + 9048TIP3 H246014 2.822 6.405 1.319 0.9479 -0.3396 -0.9089 + 9049TIP3 OH246015 0.518 0.810 1.151 -0.5270 -0.3341 -0.7541 + 9049TIP3 H146016 0.456 0.777 1.216 -1.5387 0.0501 -1.4937 + 9049TIP3 H246017 0.572 0.734 1.129 1.0776 -0.0535 1.8465 + 9050TIP3 OH246018 5.327 1.210 9.738 -0.5132 0.5990 -0.4326 + 9050TIP3 H146019 5.287 1.134 9.696 0.2276 0.5087 -1.0001 + 9050TIP3 H246020 5.260 1.242 9.799 -0.6712 -0.7565 0.1319 + 9051TIP3 OH246021 3.906 0.242 1.920 -0.5630 -0.0839 0.4355 + 9051TIP3 H146022 3.879 0.151 1.934 0.0353 -0.4039 -0.3765 + 9051TIP3 H246023 3.989 0.250 1.968 -1.2536 0.4205 1.5755 + 9052TIP3 OH246024 2.690 5.860 0.004 -0.5254 -0.5151 0.0923 + 9052TIP3 H146025 2.725 5.798 -0.060 1.9499 -0.8152 1.6082 + 9052TIP3 H246026 2.738 5.941 -0.012 0.3684 -0.6815 1.6901 + 9053TIP3 OH246027 0.568 2.586 9.181 -0.8807 -1.2376 -0.2859 + 9053TIP3 H146028 0.647 2.532 9.190 0.7804 1.0444 -0.2333 + 9053TIP3 H246029 0.562 2.633 9.264 0.1632 1.6277 -1.6855 + 9054TIP3 OH246030 0.369 4.876 2.135 -0.6611 -0.0814 -0.3079 + 9054TIP3 H146031 0.298 4.856 2.196 0.2165 0.0713 0.8236 + 9054TIP3 H246032 0.428 4.933 2.186 0.0676 0.1218 -1.3383 + 9055TIP3 OH246033 0.861 4.251 2.543 0.4714 0.3250 0.0944 + 9055TIP3 H146034 0.950 4.240 2.508 0.5857 -0.3409 0.5663 + 9055TIP3 H246035 0.821 4.318 2.488 0.7114 -0.5559 -1.1823 + 9056TIP3 OH246036 5.913 1.078 7.881 -0.3922 0.2180 0.0521 + 9056TIP3 H146037 5.996 1.092 7.836 -1.0591 1.2404 -0.9316 + 9056TIP3 H246038 5.860 1.029 7.818 -0.4100 -0.7797 0.8284 + 9057TIP3 OH246039 3.736 6.605 6.713 0.0975 0.0729 -0.8000 + 9057TIP3 H146040 3.714 6.525 6.666 -0.7588 -0.4819 0.4767 + 9057TIP3 H246041 3.809 6.580 6.770 0.3191 0.4103 -0.9303 + 9058TIP3 OH246042 4.428 4.571 3.292 0.0331 -0.0780 -0.0463 + 9058TIP3 H146043 4.497 4.634 3.272 1.5305 -1.6285 -0.0291 + 9058TIP3 H246044 4.346 4.620 3.282 1.0646 1.4533 -1.4531 + 9059TIP3 OH246045 1.946 0.224 7.168 0.1613 0.1006 -0.1770 + 9059TIP3 H146046 1.994 0.252 7.090 2.3955 -0.8647 0.7638 + 9059TIP3 H246047 1.866 0.276 7.167 1.0001 1.4742 -2.1047 + 9060TIP3 OH246048 4.625 0.431 9.973 0.3348 0.2566 0.6056 + 9060TIP3 H146049 4.588 0.405 10.057 0.0640 -0.6925 0.2055 + 9060TIP3 H246050 4.578 0.378 9.909 -0.5479 2.0535 -0.3087 + 9061TIP3 OH246051 0.779 1.529 2.251 0.0745 -0.3024 -0.5450 + 9061TIP3 H146052 0.700 1.572 2.218 1.7796 2.0665 -1.7886 + 9061TIP3 H246053 0.823 1.596 2.304 1.3759 -1.4930 -0.0437 + 9062TIP3 OH246054 3.545 3.397 2.501 0.0495 0.1459 0.1204 + 9062TIP3 H146055 3.485 3.324 2.489 -0.1978 0.4875 -0.8490 + 9062TIP3 H246056 3.506 3.449 2.571 -0.2493 -0.1812 0.1959 + 9063TIP3 OH246057 2.690 5.151 6.756 -0.4155 -0.2071 -0.5669 + 9063TIP3 H146058 2.722 5.062 6.739 0.3825 -0.9747 3.8345 + 9063TIP3 H246059 2.622 5.139 6.822 0.0588 2.4383 0.5120 + 9064TIP3 OH246060 1.964 5.835 2.449 -1.0313 0.3683 0.6643 + 9064TIP3 H146061 1.925 5.823 2.535 -1.1999 0.6726 0.6338 + 9064TIP3 H246062 1.958 5.929 2.433 0.8103 0.6045 1.1648 + 9065TIP3 OH246063 2.022 0.582 0.681 0.3480 -0.2896 -0.0738 + 9065TIP3 H146064 2.039 0.488 0.689 -1.6348 -0.9205 -1.9480 + 9065TIP3 H246065 2.019 0.597 0.586 1.5833 1.9081 0.1758 + 9066TIP3 OH246066 1.810 4.228 9.423 -0.1469 0.2008 0.0196 + 9066TIP3 H146067 1.758 4.147 9.429 2.3850 -1.8157 -2.5413 + 9066TIP3 H246068 1.872 4.221 9.496 -1.1749 0.8677 0.9809 + 9067TIP3 OH246069 5.105 0.072 9.773 -1.1202 0.5183 0.2598 + 9067TIP3 H146070 5.171 0.133 9.805 0.6720 -1.1274 -0.1537 + 9067TIP3 H246071 5.022 0.120 9.783 0.2671 3.4675 -1.2022 + 9068TIP3 OH246072 6.030 4.721 1.567 0.0932 -0.3116 0.1000 + 9068TIP3 H146073 6.030 4.713 1.471 0.3701 0.3275 0.0415 + 9068TIP3 H246074 6.109 4.771 1.587 -0.4148 0.3173 0.5930 + 9069TIP3 OH246075 6.362 1.667 0.323 -0.0810 0.4049 -0.2591 + 9069TIP3 H146076 6.440 1.614 0.305 -0.8909 -1.1857 0.6764 + 9069TIP3 H246077 6.298 1.638 0.258 -0.9785 -0.8296 1.1118 + 9070TIP3 OH246078 4.366 1.232 7.334 0.4532 0.5571 0.3942 + 9070TIP3 H146079 4.386 1.322 7.308 -1.5357 0.7084 -0.8131 + 9070TIP3 H246080 4.391 1.228 7.427 3.9174 1.2330 -0.3612 + 9071TIP3 OH246081 1.827 6.354 8.286 0.3883 -0.4502 0.5499 + 9071TIP3 H146082 1.883 6.313 8.219 -0.0281 0.6161 -0.4967 + 9071TIP3 H246083 1.776 6.281 8.322 0.4150 -1.0322 -0.5171 + 9072TIP3 OH246084 3.878 1.540 7.314 0.3986 0.0141 -0.0086 + 9072TIP3 H146085 3.808 1.604 7.311 0.8634 0.7704 2.5660 + 9072TIP3 H246086 3.866 1.487 7.235 -2.8340 0.3175 0.1457 + 9073TIP3 OH246087 0.560 2.819 9.013 -0.1101 0.2422 0.3335 + 9073TIP3 H146088 0.553 2.736 9.060 -1.7704 -0.3160 -0.8038 + 9073TIP3 H246089 0.590 2.794 8.925 -1.1626 0.7673 -0.1890 + 9074TIP3 OH246090 4.966 3.916 0.792 -0.1740 -0.4111 -0.2620 + 9074TIP3 H146091 4.872 3.920 0.771 -0.1221 -0.8372 -0.5900 + 9074TIP3 H246092 5.010 3.928 0.708 0.0370 -1.9617 -0.4011 + 9075TIP3 OH246093 2.889 5.806 8.774 -0.1948 -0.2430 -0.2401 + 9075TIP3 H146094 2.861 5.856 8.698 0.8831 1.1926 0.2719 + 9075TIP3 H246095 2.833 5.837 8.846 0.1459 -0.1235 -0.0234 + 9076TIP3 OH246096 3.382 5.590 6.470 -0.2800 0.6972 -0.4338 + 9076TIP3 H146097 3.302 5.579 6.419 -0.7366 1.1716 0.1612 + 9076TIP3 H246098 3.405 5.502 6.498 -0.7829 0.5949 -0.3324 + 9077TIP3 OH246099 2.689 3.568 7.981 0.6000 -0.1934 0.6076 + 9077TIP3 H146100 2.634 3.547 8.056 -1.6952 1.2234 -0.5531 + 9077TIP3 H246101 2.739 3.645 8.009 -0.0787 0.1895 0.8210 + 9078TIP3 OH246102 2.446 5.353 8.207 0.1504 -0.8318 0.2122 + 9078TIP3 H146103 2.416 5.324 8.121 1.0518 -0.9570 -0.0703 + 9078TIP3 H246104 2.370 5.395 8.246 -0.0511 -0.0187 -0.9927 + 9079TIP3 OH246105 2.178 1.137 0.652 0.1418 -0.7554 0.0637 + 9079TIP3 H146106 2.232 1.058 0.653 0.3550 -0.6840 -2.0564 + 9079TIP3 H246107 2.239 1.209 0.663 0.9379 -0.5372 -4.1319 + 9080TIP3 OH246108 1.241 4.514 0.587 -0.4249 -0.2623 -0.0636 + 9080TIP3 H146109 1.315 4.568 0.562 -1.2264 0.9146 0.0224 + 9080TIP3 H246110 1.165 4.573 0.582 -1.3481 -1.4101 -0.0957 + 9081TIP3 OH246111 4.769 5.754 9.823 0.2157 0.1223 -0.4071 + 9081TIP3 H146112 4.749 5.699 9.898 -2.1907 2.2142 0.6250 + 9081TIP3 H246113 4.826 5.700 9.768 1.5010 -1.7669 2.5248 + 9082TIP3 OH246114 5.466 3.966 9.753 -0.3199 0.4831 0.0223 + 9082TIP3 H146115 5.489 4.050 9.794 1.1783 -0.7028 1.7987 + 9082TIP3 H246116 5.435 3.912 9.826 0.9769 -1.2460 -0.6476 + 9083TIP3 OH246117 2.782 2.568 9.380 -0.3207 -0.2297 -0.5778 + 9083TIP3 H146118 2.868 2.551 9.419 0.3972 1.4957 -1.3026 + 9083TIP3 H246119 2.799 2.570 9.286 -1.2022 -0.0781 -0.7373 + 9084TIP3 OH246120 4.955 2.267 7.517 -0.3907 0.4805 0.4513 + 9084TIP3 H146121 4.910 2.183 7.519 1.4476 -0.5862 -0.3716 + 9084TIP3 H246122 4.887 2.330 7.494 -1.3714 -1.1232 -1.3700 + 9085TIP3 OH246123 4.856 3.127 1.313 -0.1498 0.6299 0.4734 + 9085TIP3 H146124 4.789 3.066 1.282 0.1075 0.6024 -0.0414 + 9085TIP3 H246125 4.919 3.132 1.241 0.3032 0.8029 0.8753 + 9086TIP3 OH246126 0.721 3.003 1.127 0.0204 -0.0170 -0.2902 + 9086TIP3 H146127 0.689 2.918 1.157 -1.7154 0.4248 -0.7745 + 9086TIP3 H246128 0.651 3.037 1.071 1.8925 0.4544 -2.5135 + 9087TIP3 OH246129 3.889 3.965 0.259 -0.7952 0.8940 -0.3531 + 9087TIP3 H146130 3.939 3.980 0.179 -0.9885 0.2414 -0.6110 + 9087TIP3 H246131 3.916 4.034 0.319 -1.6205 2.2137 -1.4331 + 9088TIP3 OH246132 6.254 6.477 8.786 0.1214 -0.1758 0.3009 + 9088TIP3 H146133 6.166 6.440 8.777 -1.5670 3.7057 -1.0194 + 9088TIP3 H246134 6.305 6.434 8.717 -0.9111 -1.9056 0.5602 + 9089TIP3 OH246135 6.110 2.263 1.499 -0.3024 -0.4353 -0.2048 + 9089TIP3 H146136 6.165 2.248 1.576 1.8229 -1.5953 -1.8442 + 9089TIP3 H246137 6.124 2.355 1.477 -1.1211 -0.0254 0.8929 + 9090TIP3 OH246138 3.546 4.520 1.084 -0.3759 -1.0268 0.3420 + 9090TIP3 H146139 3.489 4.509 1.008 1.0610 -0.2406 -0.9210 + 9090TIP3 H246140 3.614 4.454 1.072 0.1976 -0.4918 0.5903 + 9091TIP3 OH246141 6.322 5.856 1.024 -0.0477 -0.1436 0.1190 + 9091TIP3 H146142 6.391 5.880 0.962 0.1506 0.1220 0.4357 + 9091TIP3 H246143 6.252 5.821 0.969 0.2876 -0.2992 -0.2177 + 9092TIP3 OH246144 3.635 4.589 0.312 0.6159 -0.0213 -0.8432 + 9092TIP3 H146145 3.620 4.590 0.407 1.7788 -3.9710 -0.4674 + 9092TIP3 H246146 3.729 4.602 0.302 0.8290 -1.6621 -1.2453 + 9093TIP3 OH246147 1.607 4.204 9.732 0.2246 0.6554 -0.0934 + 9093TIP3 H146148 1.551 4.236 9.661 1.5031 2.1803 -0.4740 + 9093TIP3 H246149 1.576 4.252 9.809 0.4010 0.8293 -0.1281 + 9094TIP3 OH246150 6.114 3.323 0.880 -0.7572 -0.3525 -0.2738 + 9094TIP3 H146151 6.087 3.232 0.868 -1.7346 -0.0172 -0.8078 + 9094TIP3 H246152 6.201 3.328 0.840 -2.1803 -0.2612 -3.7372 + 9095TIP3 OH246153 2.055 4.378 9.876 -0.2802 -0.2513 0.0504 + 9095TIP3 H146154 2.052 4.462 9.831 -0.3191 -0.0994 0.3296 + 9095TIP3 H246155 2.093 4.399 9.962 0.1671 -0.6031 -0.0626 + 9096TIP3 OH246156 3.483 4.109 7.835 -0.2862 -0.3563 0.6248 + 9096TIP3 H146157 3.468 4.037 7.896 -0.2184 -0.1289 0.9144 + 9096TIP3 H246158 3.569 4.091 7.797 -1.4637 -1.9685 -1.4600 + 9097TIP3 OH246159 4.905 4.959 2.120 -0.6030 -0.3901 0.2191 + 9097TIP3 H146160 4.976 5.021 2.136 0.7308 -1.7450 -0.1976 + 9097TIP3 H246161 4.844 5.007 2.064 0.4035 0.5382 -0.1233 + 9098TIP3 OH246162 2.508 1.108 9.155 -0.3786 0.8742 0.9575 + 9098TIP3 H146163 2.414 1.118 9.136 -0.0711 -0.6802 -1.9505 + 9098TIP3 H246164 2.510 1.056 9.236 -2.0249 0.7736 0.9848 + 9099TIP3 OH246165 4.928 6.636 1.671 -0.2133 -0.7370 -0.9762 + 9099TIP3 H146166 4.992 6.706 1.683 -0.8720 -0.1062 -1.0606 + 9099TIP3 H246167 4.854 6.678 1.627 -0.7073 -1.4403 -0.8373 + 9100TIP3 OH246168 3.191 3.708 6.467 -0.6094 0.0065 -0.1615 + 9100TIP3 H146169 3.157 3.647 6.532 1.2885 -1.7640 -0.7170 + 9100TIP3 H246170 3.149 3.681 6.385 -0.9235 0.4607 -0.1544 + 9101TIP3 OH246171 2.404 4.643 7.301 0.2257 0.4202 0.4661 + 9101TIP3 H146172 2.355 4.665 7.380 -3.1141 -2.1634 -0.6046 + 9101TIP3 H246173 2.425 4.550 7.312 0.2320 0.1743 -1.3911 + 9102TIP3 OH246174 4.846 4.540 0.252 0.0984 0.1876 0.5714 + 9102TIP3 H146175 4.789 4.610 0.284 0.3400 0.7759 -0.2529 + 9102TIP3 H246176 4.919 4.586 0.210 -0.6575 -0.5160 -1.6705 + 9103TIP3 OH246177 0.173 3.881 0.574 -0.1788 -0.1537 0.0222 + 9103TIP3 H146178 0.244 3.860 0.514 1.0849 -1.3292 1.8157 + 9103TIP3 H246179 0.136 3.796 0.598 -0.3240 0.2246 1.2356 + 9104TIP3 OH246180 0.577 1.136 8.763 -0.4174 -0.4569 -0.1305 + 9104TIP3 H146181 0.499 1.081 8.761 -1.3825 0.8508 -0.0694 + 9104TIP3 H246182 0.650 1.075 8.769 -1.3711 -1.7535 -1.2314 + 9105TIP3 OH246183 3.267 3.198 9.532 -0.2824 0.7861 0.2749 + 9105TIP3 H146184 3.183 3.236 9.556 -0.6536 0.7029 -0.8184 + 9105TIP3 H246185 3.245 3.119 9.483 0.4695 -0.2817 1.5923 + 9106TIP3 OH246186 2.441 3.146 9.300 0.4725 -0.6660 -0.1297 + 9106TIP3 H146187 2.434 3.114 9.210 0.7983 -1.2624 0.0492 + 9106TIP3 H246188 2.449 3.066 9.353 -0.8695 -0.3784 0.5425 + 9107TIP3 OH246189 0.688 1.320 2.092 0.3149 -0.3404 -0.7186 + 9107TIP3 H146190 0.595 1.341 2.095 0.1655 -1.1068 0.2273 + 9107TIP3 H246191 0.730 1.390 2.142 0.0472 -1.0376 0.4988 + 9108TIP3 OH246192 1.058 0.523 0.213 0.2867 0.4893 -0.1466 + 9108TIP3 H146193 1.014 0.585 0.156 0.4474 1.1196 0.4046 + 9108TIP3 H246194 1.018 0.438 0.192 -0.2301 0.8442 -0.6055 + 9109TIP3 OH246195 4.442 4.342 1.451 -0.1093 0.5866 0.0876 + 9109TIP3 H146196 4.406 4.372 1.367 0.1888 1.8525 0.3869 + 9109TIP3 H246197 4.512 4.282 1.426 -1.7698 -1.1795 -0.5046 + 9110TIP3 OH246198 6.097 3.521 9.946 0.1072 0.4164 -0.3247 + 9110TIP3 H146199 6.086 3.454 10.013 -0.4375 0.5049 -0.3194 + 9110TIP3 H246200 6.188 3.548 9.954 0.9820 -1.8764 -1.8054 + 9111TIP3 OH246201 0.732 1.146 6.904 0.0327 0.2070 -0.4157 + 9111TIP3 H146202 0.692 1.072 6.859 -0.7550 1.1801 -1.3516 + 9111TIP3 H246203 0.779 1.193 6.836 1.1372 0.1896 0.3056 + 9112TIP3 OH246204 1.127 4.361 7.334 -0.1371 -0.1984 -0.0395 + 9112TIP3 H146205 1.080 4.297 7.388 -0.7068 0.0042 -0.2983 + 9112TIP3 H246206 1.082 4.359 7.250 0.7795 -0.5465 -0.5337 + 9113TIP3 OH246207 4.839 5.658 0.084 0.3407 -0.6767 0.0083 + 9113TIP3 H146208 4.873 5.569 0.074 -2.3243 -1.7755 -0.0338 + 9113TIP3 H246209 4.837 5.672 0.179 -0.2413 -1.1002 0.0637 + 9114TIP3 OH246210 3.895 1.968 8.663 -0.0897 -0.0624 0.2998 + 9114TIP3 H146211 3.801 1.964 8.643 -0.3979 -0.6269 1.7809 + 9114TIP3 H246212 3.916 2.061 8.654 -1.1375 0.3108 1.3948 + 9115TIP3 OH246213 4.831 2.877 7.955 0.1365 0.6057 -0.2958 + 9115TIP3 H146214 4.794 2.936 8.021 1.5436 0.0141 1.0848 + 9115TIP3 H246215 4.767 2.807 7.946 0.4276 0.0822 1.3513 + 9116TIP3 OH246216 6.053 5.267 0.252 -0.5484 0.1987 -0.3277 + 9116TIP3 H146217 6.027 5.356 0.229 -1.5424 0.5038 1.7249 + 9116TIP3 H246218 6.078 5.272 0.344 2.4368 -1.0536 -0.9263 + 9117TIP3 OH246219 5.841 6.139 9.971 0.4470 0.9018 -0.2133 + 9117TIP3 H146220 5.849 6.079 10.045 -0.8886 1.1561 0.1625 + 9117TIP3 H246221 5.763 6.109 9.924 1.2522 0.7756 -1.5019 + 9118TIP3 OH246222 1.673 2.325 8.937 -0.0336 -0.0694 -0.0051 + 9118TIP3 H146223 1.641 2.304 9.025 -0.4168 1.2373 0.1797 + 9118TIP3 H246224 1.716 2.410 8.947 0.5604 -0.2476 -0.9479 + 9119TIP3 OH246225 6.213 0.655 7.181 0.1481 0.2959 -0.1265 + 9119TIP3 H146226 6.257 0.734 7.213 1.0804 -0.2462 -0.0196 + 9119TIP3 H246227 6.122 0.664 7.211 0.7750 0.2148 1.9921 + 9120TIP3 OH246228 5.398 0.275 9.750 0.3362 0.0534 0.2435 + 9120TIP3 H146229 5.431 0.349 9.700 1.1025 -1.4387 -1.5669 + 9120TIP3 H246230 5.337 0.314 9.813 -0.3201 2.0797 -1.5344 + 9121SOD SOD46231 1.310 4.606 1.160 0.0005 0.6559 0.1421 + 9122SOD SOD46232 1.215 5.459 0.137 -0.8675 0.4295 -0.0351 + 9123SOD SOD46233 6.665 3.773 7.975 -0.3485 -0.3356 -0.1602 + 9124SOD SOD46234 5.485 5.224 1.775 0.7568 0.2099 -0.9988 + 9125SOD SOD46235 1.549 6.028 2.985 0.1524 -0.0107 0.2793 + 9126SOD SOD46236 3.114 5.670 6.890 0.1476 -0.2568 -0.2939 + 9127SOD SOD46237 6.706 4.280 8.768 -0.3383 -0.0484 0.0113 + 9128SOD SOD46238 5.388 6.261 2.325 0.0639 -0.3201 0.2109 + 9129SOD SOD46239 0.248 4.194 7.776 -0.2043 -0.3196 -0.0177 + 9130SOD SOD46240 2.241 2.128 2.266 -0.0069 -0.1909 0.2788 + 9131SOD SOD46241 0.317 3.480 2.044 0.0320 -0.1791 0.5040 + 9132SOD SOD46242 5.187 2.990 7.124 0.2262 0.0937 -0.6890 + 9133SOD SOD46243 4.536 0.361 2.350 0.4358 0.2084 -0.4335 + 9134SOD SOD46244 4.346 2.191 7.563 0.0676 -0.7848 -0.2943 + 9135SOD SOD46245 6.358 5.116 2.709 0.0212 0.3383 -0.2797 + 9136SOD SOD46246 2.377 5.989 2.655 -0.4554 -0.0286 0.2675 + 9137SOD SOD46247 3.175 2.497 2.729 0.3281 -0.1591 -0.1714 + 9138SOD SOD46248 2.629 3.591 6.723 -0.1672 -0.0677 0.6628 + 9139SOD SOD46249 5.078 1.773 7.632 -0.0940 0.1206 0.2781 + 9140SOD SOD46250 2.583 0.080 6.771 0.0240 0.3109 0.2886 + 9141SOD SOD46251 5.301 2.148 1.931 0.0734 0.0389 0.0894 + 9142SOD SOD46252 3.693 3.105 9.811 -0.2428 0.0521 -0.1826 + 9143SOD SOD46253 3.940 3.347 3.241 -0.4295 -0.1532 0.4532 + 9144SOD SOD46254 3.094 6.138 6.469 0.2711 0.1419 -0.4494 + 9145SOD SOD46255 2.817 4.750 7.469 -0.0215 0.0908 0.0422 + 9146SOD SOD46256 4.221 1.134 7.194 0.1080 -0.4339 0.0197 + 9147SOD SOD46257 5.694 0.839 7.633 -0.2839 -0.3000 0.2101 + 9148SOD SOD46258 4.608 3.488 9.689 -0.4606 0.1833 -0.6560 + 9149SOD SOD46259 4.914 2.883 1.777 0.3441 0.0033 0.3183 + 9150SOD SOD46260 0.490 2.033 7.102 0.4412 -0.3482 0.5026 + 9151SOD SOD46261 1.725 1.344 2.851 0.0864 -0.4877 0.0878 + 9152SOD SOD46262 2.005 4.296 6.746 -0.6441 -0.2185 -0.1492 + 9153SOD SOD46263 5.451 2.634 3.156 0.0483 -0.2996 -0.3638 + 9154SOD SOD46264 1.941 5.142 7.622 0.2028 -0.0128 -0.4474 + 9155SOD SOD46265 3.746 2.004 3.304 -0.2924 -0.4321 -0.0043 + 9156SOD SOD46266 5.065 0.898 2.960 0.0874 0.0882 0.3042 + 9157SOD SOD46267 3.343 1.248 2.152 0.1400 0.1424 -0.3211 + 9158SOD SOD46268 4.772 6.364 9.799 -0.1750 -0.2088 -0.1002 + 9159SOD SOD46269 2.959 2.179 7.552 -0.4238 -0.0165 0.2731 + 9160SOD SOD46270 2.213 3.749 1.611 -0.0649 -0.0102 -0.1882 + 9161SOD SOD46271 1.624 6.160 6.998 0.1826 0.2416 0.2053 + 9162SOD SOD46272 4.193 1.331 3.269 0.0953 0.0289 -0.3763 + 9163SOD SOD46273 5.868 6.499 2.810 0.1489 0.3123 0.4301 + 9164SOD SOD46274 0.381 1.750 7.721 0.4108 -0.1687 -0.2250 + 9165SOD SOD46275 3.981 1.679 7.583 0.0164 -0.1096 0.0672 + 9166SOD SOD46276 0.165 0.347 2.341 -0.5751 -0.3032 -0.0343 + 9167SOD SOD46277 6.307 4.542 7.454 0.7354 -0.3830 0.4695 + 9168SOD SOD46278 1.647 0.778 7.849 0.3172 0.1517 -0.2324 + 9169SOD SOD46279 1.565 2.888 2.034 -0.7443 -0.1196 0.8157 + 9170SOD SOD46280 5.961 4.814 6.748 0.1918 0.4906 -0.0407 + 9171SOD SOD46281 3.681 5.932 6.603 -0.3627 -0.1183 0.4503 + 9172SOD SOD46282 6.211 2.663 2.636 -0.1829 0.3111 -0.2690 + 9173SOD SOD46283 6.307 5.531 7.150 0.3735 -0.0647 -0.0303 + 9174SOD SOD46284 2.828 2.989 7.163 -0.4160 -0.1276 0.3331 + 9175SOD SOD46285 3.963 4.852 7.188 -0.2664 0.1594 0.5550 + 9176SOD SOD46286 3.757 0.741 3.058 0.1707 0.2816 -0.6179 + 9177SOD SOD46287 1.602 2.036 7.722 0.2471 0.3072 0.0017 + 9178SOD SOD46288 5.126 2.110 9.286 0.3979 0.1321 -0.4349 + 9179SOD SOD46289 3.785 6.434 0.578 -0.0852 -0.6215 -0.0847 + 9180SOD SOD46290 1.659 5.044 2.770 0.1976 0.2123 0.7684 + 6.70669 6.70669 10.00651 diff --git a/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/README.yaml b/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/README.yaml index 667bacb70..7a7901341 100644 --- a/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/README.yaml +++ b/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/README.yaml @@ -1,9 +1,9 @@ -DOI: 10.5281/zenodo.8392256 +DOI: 10.5281/zenodo.13984187 SOFTWARE: gromacs TRJ: - - PC_PE_CL_570Run.xtc TPR: -- - PC_PE_CL_570Run.gro +- - PC_PE_CL_570Run.tpr PREEQTIME: 0 TIMELEFTOUT: 120 TEMPERATURE: 310 diff --git a/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/TOCLOrderParameters.json b/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/TOCLOrderParameters.json index 100e9d8da..d6faf90f4 100644 --- a/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/TOCLOrderParameters.json +++ b/Data/Simulations/c2e/f1a/c2ef1afc8f1377e0bc9039a69a9831c8aa471d6e/62c50ba947db010b01e3a12321ded513ad4dde2f/TOCLOrderParameters.json @@ -1 +1,443 @@ -{"M_1G3C4_M M_1G3C4H1_M": [[0.0357634106367353, 0.02353076311465431, 0.004369553014139831]], "M_1G3C4_M M_1G3C4H2_M": [[0.11278284466888018, 0.02211674385426977, 0.004106976229393859]], "M_G3C5_M M_G3C5H1_M": [[0.1046162363271271, 0.025027633355570993, 0.0046475148397340195]], "M_2G3C4_M M_2G3C4H1_M": [[0.07078446679724014, 0.023627006970550358, 0.00438742504950791]], "M_2G3C4_M M_2G3C4H2_M": [[0.08616905661234668, 0.02063693068370006, 0.0038321818222460608]], "M_2G2C3_M M_2G2C3H1_M": [[-0.08815175296437795, 0.0195858341254085, 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+1 @@ -{"POPC": 0.2869186692895646, "POPE": 0.28687986520292874, "TOCL": 0.2518934687466245} \ No newline at end of file +{"POPC": 0.2869186692895646, "POPE": 0.28687986520292874} \ No newline at end of file diff --git a/Data/Simulations/c3a/a7c/c3aa7c2c4a5525fddd47307596cc5c1b1efac493/14dabed039416848fd0ccaaf8c8de4ae4acac631/README.yaml b/Data/Simulations/c3a/a7c/c3aa7c2c4a5525fddd47307596cc5c1b1efac493/14dabed039416848fd0ccaaf8c8de4ae4acac631/README.yaml index 720fb45f7..49ca87868 100644 --- a/Data/Simulations/c3a/a7c/c3aa7c2c4a5525fddd47307596cc5c1b1efac493/14dabed039416848fd0ccaaf8c8de4ae4acac631/README.yaml +++ b/Data/Simulations/c3a/a7c/c3aa7c2c4a5525fddd47307596cc5c1b1efac493/14dabed039416848fd0ccaaf8c8de4ae4acac631/README.yaml @@ -19,8 +19,8 @@ COMPOSITION: MAPPING: mappingTIP3PCHARMMgui.yaml COUNT: 2000 DIR_WRK: /big/comcon1/work/Databank-work -AUTHORS_CONTACT: "Milla Kurki (Lindstr\xF6m)" -SYSTEM: "POP\u0421(300K, 10w/l, CHARMM36)" +AUTHORS_CONTACT: Milla Kurki (Lindström) +SYSTEM: POPС(300K, 10w/l, CHARMM36) SOFTWARE_VERSION: 2019.5 FF: Charmm36 FF_SOURCE: CHARMM-GUI diff --git a/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/DMPC_FragmentQuality.json b/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/DMPC_FragmentQuality.json index c3992ce4e..a719d329a 100644 --- a/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/DMPC_FragmentQuality.json +++ b/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/DMPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7791242597804875, "sn-2": 0.5584266279624879, "headgroup": 0.6584544135642906, "total": 0.6653351004357554} \ No newline at end of file +{"sn-1": 0.7431112232292576, "sn-2": 0.4494756888357768, "headgroup": 0.6582900759980995, "total": 0.6169589960210446} \ No newline at end of file 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"M_G3N6C3_M M_G3N6C3H3_M": [0.00983858, 0.00711042, 0.000504044, 0, 0.02, 0.978847] } } \ No newline at end of file diff --git a/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/README.yaml b/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/README.yaml index d07d3461f..46ab07f5f 100644 --- a/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/README.yaml +++ b/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/README.yaml @@ -40,5 +40,6 @@ EXPERIMENT: ORDERPARAMETER: DMPC: 10.1039/B508190D: 10.1039/B508190D/3 + unpublished/nesterenkoDMPCbOG: unpublished/nesterenkoDMPCbOG/1 FORMFACTOR: {} ID: 813 diff --git a/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/SYSTEM_quality.json b/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/SYSTEM_quality.json index 05e29bb2d..b3d74dbdd 100644 --- a/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/SYSTEM_quality.json +++ b/Data/Simulations/c3f/028/c3f028c4e9ea5847cc395d4f40ce6acf68efda32/496930b1c06fc484c4103b90e8302534f85f9372/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6584544135642906, "tails": 0.6687754438714877, "total": 0.6653351004357554} \ No newline at end of file +{"headgroup": 0.6582900759980995, "tails": 0.5962934560325173, "total": 0.6169589960210446} \ No newline at end of file diff --git a/Data/Simulations/cfe/023/cfe023f459a3c0c0a6cba3d5b0dfcee23176bf5d/cfe023f459a3c0c0a6cba3d5b0dfcee23176bf5d/TOCLOrderParameters.json b/Data/Simulations/cfe/023/cfe023f459a3c0c0a6cba3d5b0dfcee23176bf5d/cfe023f459a3c0c0a6cba3d5b0dfcee23176bf5d/TOCLOrderParameters.json index d15b8cd19..cb416187e 100644 --- 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"M_G3N6C2_M M_G3N6C2H3_M": [0.0176416, 0.0110865, 0.000983766, 0.001, 0.02, 0.900753], + "M_G3N6C3_M M_G3N6C3H1_M": [0.018385, 0.00991699, 0.000879991, 0.001, 0.02, 0.88918], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0175222, 0.0104795, 0.000929903, 0.001, 0.02, 0.908732], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0176159, 0.0101506, 0.000900718, 0.001, 0.02, 0.909368] } } \ No newline at end of file diff --git a/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/README.yaml b/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/README.yaml index 63e7e0b30..bb230bf22 100644 --- a/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/README.yaml +++ b/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/README.yaml @@ -36,6 +36,6 @@ ID: 792 EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 diff --git a/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/SYSTEM_quality.json b/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/SYSTEM_quality.json index d31722cee..3ccb59164 100644 --- a/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/SYSTEM_quality.json +++ b/Data/Simulations/d17/7fd/d177fd5fedadcdcdef9e0250f72a0ef6a7136373/b727eb1330fc16c256ca4b528be9cad809322259/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5689591402866381, "tails": 0.5464233424039316, "total": 0.5539352750315004} \ No newline at end of file +{"headgroup": 0.5935199115395371, "tails": 0.5484664751189358, "total": 0.5634842872591362} \ No newline at end of file diff --git a/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_FragmentQuality.json b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_FragmentQuality.json new file mode 100644 index 000000000..4d6ed612f --- /dev/null +++ b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_FragmentQuality.json @@ -0,0 +1 @@ +{"sn-1": 0.8810551748634922, "sn-2": 0.8555226659482802, "headgroup": 0.7038528021622195, "total": 0.8134768809913305} \ No newline at end of file diff --git a/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_OrderParameters_quality.json b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_OrderParameters_quality.json index 9e26dfeeb..8c231b372 100644 --- a/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_OrderParameters_quality.json +++ b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/POPC_OrderParameters_quality.json @@ -1 +1,86 @@ -{} \ No newline at end of file +{ + "unpublished/nesterenkoPOPC": { + "M_G1_M M_G1H1_M": [-0.176196, 0.0325228, 0.00230548, -0.143, 0.02, 0.0412705], + "M_G1_M M_G1H2_M": [-0.0410842, 0.0263815, 0.00187013, 0, 0.02, 0.0184176], + "M_G1C3_M M_G1C3H1_M": [-0.224052, 0.0210319, 0.00149091, -0.197, 0.02, 0.0562405], + "M_G1C3_M M_G1C3H2_M": [-0.189217, 0.0221708, 0.00157165, -0.197, 0.02, 0.941286], + "M_G1C4_M M_G1C4H1_M": [-0.153778, 0.015446, 0.00109494, -0.178, 0.02, 0.0729002], + "M_G1C4_M M_G1C4H2_M": [-0.14216, 0.0146146, 0.001036, -0.178, 0.02, 0.0148844], + "M_G1C5_M M_G1C5H1_M": [-0.183145, 0.0129372, 0.000917095, -0.195, 0.02, 0.955147], + "M_G1C5_M M_G1C5H2_M": [-0.182087, 0.0139546, 0.000989219, -0.195, 0.02, 0.946289], + "M_G1C6_M M_G1C6H1_M": [-0.181203, 0.0136959, 0.00097088, -0.183, 0.02, 0.96887], + "M_G1C6_M M_G1C6H2_M": [-0.179027, 0.0140361, 0.000994994, -0.183, 0.02, 0.96706], + "M_G1C7_M M_G1C7H1_M": [-0.191857, 0.0136071, 0.00096458, -0.195, 0.02, 0.968546], + "M_G1C7_M M_G1C7H2_M": [-0.191656, 0.0138121, 0.000979117, -0.195, 0.02, 0.967967], + "M_G1C8_M M_G1C8H1_M": [-0.179678, 0.0144873, 0.00102697, -0.183, 0.02, 0.966417], + "M_G1C8_M M_G1C8H2_M": [-0.179324, 0.0140378, 0.000995111, -0.183, 0.02, 0.967249], + "M_G1C9_M M_G1C9H1_M": [-0.177949, 0.0145183, 0.00102917, -0.178, 0.02, 0.967269], + "M_G1C9_M M_G1C9H2_M": [-0.177352, 0.0141916, 0.00100602, -0.178, 0.02, 0.967971], + "M_G1C10_M M_G1C10H1_M": [-0.16078, 0.0141675, 0.00100431, -0.172, 0.02, 0.953511], + "M_G1C10_M M_G1C10H2_M": [-0.160322, 0.0143486, 0.00101715, -0.172, 0.02, 0.951069], + "M_G1C11_M M_G1C11H1_M": [-0.152958, 0.0134779, 0.000955425, -0.149, 0.02, 0.968378], + "M_G1C11_M M_G1C11H2_M": [-0.153062, 0.0133946, 0.000949521, -0.149, 0.02, 0.968505], + "M_G1C12_M M_G1C12H1_M": [-0.134173, 0.0126765, 0.000898616, -0.138, 0.02, 0.970333], + "M_G1C12_M M_G1C12H2_M": [-0.134416, 0.0124704, 0.000884001, -0.138, 0.02, 0.97095], + "M_G1C13_M M_G1C13H1_M": [-0.123753, 0.0115544, 0.00081907, -0.118, 0.02, 0.9716], + "M_G1C13_M M_G1C13H2_M": [-0.124346, 0.0115816, 0.000820995, -0.118, 0.02, 0.970967], + "M_G1C14_M M_G1C14H1_M": [-0.105737, 0.00988449, 0.000700693, -0.104, 0.02, 0.977536], + "M_G1C14_M M_G1C14H2_M": [-0.106197, 0.0100622, 0.000713291, -0.104, 0.02, 0.977028], + "M_G1C15_M M_G1C15H1_M": [-0.092749, 0.00844354, 0.000598546, -0.089, 0.02, 0.980261], + "M_G1C15_M M_G1C15H2_M": [-0.0924502, 0.00818984, 0.000580562, -0.089, 0.02, 0.980959], + "M_G1C16_M M_G1C16H1_M": [-0.0682369, 0.00627498, 0.000444822, -0.067, 0.02, 0.985789], + "M_G1C16_M M_G1C16H2_M": [-0.068184, 0.00594421, 0.000421374, -0.067, 0.02, 0.986542], + "M_G1C17_M M_G1C17H1_M": [-0.0229932, 0.00354444, 0.000251259, -0.013, 0.02, 0.989343], + "M_G1C17_M M_G1C17H2_M": [-0.0224202, 0.00306528, 0.000217292, -0.013, 0.02, 0.991112], + "M_G1C17_M M_G1C17H3_M": [-0.022604, 0.00316076, 0.00022406, -0.013, 0.02, 0.990732], + "M_G2_M M_G2H1_M": [-0.19605, 0.0294829, 0.00208999, -0.2, 0.02, 0.931075], + "M_G2C3_M M_G2C3H1_M": [-0.0613066, 0.0221435, 0.00156971, -0.075, 0.02, 0.907531], + "M_G2C3_M M_G2C3H2_M": [-0.0953782, 0.0204577, 0.00145021, -0.124, 0.02, 0.0435527], + "M_G2C4_M M_G2C4H1_M": [-0.184525, 0.0173914, 0.00123284, -0.178, 0.02, 0.956175], + "M_G2C4_M M_G2C4H2_M": [-0.191144, 0.0153909, 0.00109103, -0.178, 0.02, 0.939294], + "M_G2C5_M M_G2C5H1_M": [-0.181543, 0.0166462, 0.00118002, -0.18, 0.02, 0.962259], + "M_G2C5_M M_G2C5H2_M": [-0.182724, 0.0163416, 0.00115842, -0.18, 0.02, 0.962475], + "M_G2C6_M M_G2C6H1_M": [-0.189962, 0.0177703, 0.0012597, -0.189, 0.02, 0.959863], + "M_G2C6_M M_G2C6H2_M": [-0.188129, 0.0170664, 0.0012098, -0.189, 0.02, 0.961465], + "M_G2C7_M M_G2C7H1_M": [-0.167685, 0.0165545, 0.00117352, -0.166, 0.02, 0.962423], + "M_G2C7_M M_G2C7H2_M": [-0.166507, 0.0162182, 0.00114968, -0.166, 0.02, 0.963421], + "M_G2C8_M M_G2C8H1_M": [-0.159199, 0.01596, 0.00113138, -0.155, 0.02, 0.962376], + "M_G2C8_M M_G2C8H2_M": [-0.158479, 0.0156589, 0.00111003, -0.155, 0.02, 0.963607], + "M_G2C9_M M_G2C9H1_M": [-0.0911489, 0.0148449, 0.00105233, -0.118, 0.02, 0.041365], + "M_G2C9_M M_G2C9H2_M": [-0.0915275, 0.0147852, 0.0010481, -0.118, 0.02, 0.0439227], + "M_G2C10_M M_G2C10H1_M": [-0.0468095, 0.01761, 0.00124834, -0.104, 0.02, 0.0055331], + "M_G2C11_M M_G2C11H1_M": [-0.0356623, 0.0139547, 0.000989225, -0.023, 0.02, 0.947707], + "M_G2C12_M M_G2C12H1_M": [-0.0637709, 0.0119883, 0.00084983, -0.058, 0.02, 0.970519], + "M_G2C12_M M_G2C12H2_M": [-0.0631411, 0.0116962, 0.000829122, -0.058, 0.02, 0.971763], + "M_G2C13_M M_G2C13H1_M": [-0.0985525, 0.0120396, 0.000853467, -0.098, 0.02, 0.972829], + "M_G2C13_M M_G2C13H2_M": [-0.0976989, 0.0119072, 0.000844081, -0.098, 0.02, 0.973142], + "M_G2C14_M M_G2C14H1_M": [-0.102902, 0.0108356, 0.000768119, -0.104, 0.02, 0.975488], + "M_G2C14_M M_G2C14H2_M": [-0.103114, 0.0102922, 0.000729597, -0.104, 0.02, 0.976741], + "M_G2C15_M M_G2C15H1_M": [-0.106315, 0.00987674, 0.000700144, -0.095, 0.02, 0.967279], + "M_G2C15_M M_G2C15H2_M": [-0.106613, 0.0104693, 0.000742148, -0.095, 0.02, 0.964437], + "M_G2C16_M M_G2C16H1_M": [-0.0965049, 0.00842126, 0.000596967, -0.095, 0.02, 0.980896], + "M_G2C16_M M_G2C16H2_M": [-0.09655, 0.00903569, 0.000640523, -0.095, 0.02, 0.979496], + "M_G2C17_M M_G2C17H1_M": [-0.0870051, 0.00713819, 0.000506013, -0.089, 0.02, 0.983735], + "M_G2C17_M M_G2C17H2_M": [-0.0871566, 0.0076627, 0.000543195, -0.089, 0.02, 0.982566], + "M_G2C18_M M_G2C18H1_M": [-0.0671628, 0.00572285, 0.000405682, -0.067, 0.02, 0.987088], + "M_G2C18_M M_G2C18H2_M": [-0.0668665, 0.00574888, 0.000407527, -0.067, 0.02, 0.987029], + "M_G2C19_M M_G2C19H1_M": [-0.0210564, 0.00298555, 0.00021164, -0.013, 0.02, 0.991959], + "M_G2C19_M M_G2C19H2_M": [-0.021122, 0.00284573, 0.000201729, -0.013, 0.02, 0.992311], + "M_G2C19_M M_G2C19H3_M": [-0.0207847, 0.00300846, 0.000213264, -0.013, 0.02, 0.992], + "M_G3_M M_G3H1_M": [-0.225887, 0.0243584, 0.00172672, -0.223, 0.02, 0.94402], + "M_G3_M M_G3H2_M": [-0.246974, 0.0190577, 0.00135097, -0.223, 0.02, 0.0945398], + "M_G3C4_M M_G3C4H1_M": [0.041047, 0.0172339, 0.00122168, 0.055, 0.02, 0.925098], + "M_G3C4_M M_G3C4H2_M": [0.0378137, 0.0169373, 0.00120065, 0.055, 0.02, 0.861345], + "M_G3C5_M M_G3C5H1_M": [-0.0645785, 0.0161097, 0.00114198, -0.038, 0.02, 0.0469088], + "M_G3C5_M M_G3C5H2_M": [-0.0661711, 0.0168539, 0.00119474, -0.038, 0.02, 0.0383212], + "M_G3N6C1_M M_G3N6C1H1_M": [0.0101782, 0.00787376, 0.000558156, 0.001, 0.02, 0.977509], + "M_G3N6C1_M M_G3N6C1H2_M": [0.0103173, 0.00921154, 0.000652989, 0.001, 0.02, 0.973479], + "M_G3N6C1_M M_G3N6C1H3_M": [0.0112526, 0.00794727, 0.000563367, 0.001, 0.02, 0.975696], + "M_G3N6C2_M M_G3N6C2H1_M": [0.0102207, 0.00882837, 0.000625827, 0.001, 0.02, 0.974724], + "M_G3N6C2_M M_G3N6C2H2_M": [0.0110432, 0.00872596, 0.000618567, 0.001, 0.02, 0.973698], + "M_G3N6C2_M M_G3N6C2H3_M": [0.011513, 0.00857857, 0.000608119, 0.001, 0.02, 0.973281], + "M_G3N6C3_M M_G3N6C3H1_M": [0.0111548, 0.0095849, 0.000679455, 0.001, 0.02, 0.970896], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0107026, 0.00815644, 0.000578195, 0.001, 0.02, 0.97595], + "M_G3N6C3_M M_G3N6C3H3_M": [0.011313, 0.00875398, 0.000620553, 0.001, 0.02, 0.973121] + } +} \ No newline at end of file diff --git a/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/README.yaml b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/README.yaml index 2962a4901..7aa466204 100644 --- a/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/README.yaml +++ b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/README.yaml @@ -40,6 +40,7 @@ DATEOFRUNNING: 18/04/2024 TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: - POPC: {} + POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/5 FORMFACTOR: {} ID: 803 diff --git a/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/SYSTEM_quality.json b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/SYSTEM_quality.json new file mode 100644 index 000000000..606ceb352 --- /dev/null +++ b/Data/Simulations/d8c/596/d8c5962a1961606bf11d5d8d159df45b5da9a31d/4514cc6549784a6dc5129c8082c492175e7a35b7/SYSTEM_quality.json @@ -0,0 +1 @@ +{"headgroup": 0.7038528021622195, "tails": 0.8682889204058861, "total": 0.8134768809913305} \ No newline at end of file diff --git a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_FragmentQuality.json b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_FragmentQuality.json index fddb8483a..f72308ec6 100644 --- a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_FragmentQuality.json +++ b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.27190440908866764, "sn-2": 0.30656707140287776, "headgroup": 0.6821770967604215, "total": 0.4202161924173223} \ No newline at end of file +{"sn-1": 0.27247385753988396, "sn-2": 0.30664938234189154, "headgroup": 0.6738372700762706, "total": 0.4176535033193487} \ No newline at end of file diff --git a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_OrderParameters_quality.json b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_OrderParameters_quality.json index c791c5226..1e4affda7 100644 --- a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_OrderParameters_quality.json +++ b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0117241, 0.00817971, 0.000579844, 0.00111083, 0.02, 0.974334] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.172778, 0.0323588, 0.00229385, -0.14, 0.02, 0.0427148], + "M_G1_M M_G1H1_M": [-0.172778, 0.0323588, 0.00229385, -0.135, 0.02, 0.028215], "M_G1_M M_G1H2_M": [-0.0447124, 0.0244271, 0.00173159, 0, 0.02, 0.0137521], - 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a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/README.yaml +++ b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 164 diff --git a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/SYSTEM_quality.json b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/SYSTEM_quality.json index b37183b68..eb7fe63a5 100644 --- a/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/SYSTEM_quality.json +++ b/Data/Simulations/ddb/cf1/ddbcf15f3eb1a20b40db561c09e0947e8fbb0569/e20b9624c784350d8ed0942f4e9422f754583ab7/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6821770967604215, "tails": 0.2892357402457727, "total": 0.4202161924173223} \ No newline at end of file +{"headgroup": 0.6738372700762706, "tails": 0.28956161994088775, "total": 0.4176535033193487} \ No newline at end of file diff --git a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_FragmentQuality.json b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_FragmentQuality.json index 73a6b33d5..bc6f046a6 100644 --- a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_FragmentQuality.json +++ b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.6540635027770934, "sn-2": 0.7235729772259551, "headgroup": 0.606665786680652, "total": 0.6614340888945668} \ No newline at end of file +{"sn-1": 0.652571569763917, "sn-2": 0.7410063672424213, "headgroup": 0.6012926188763754, "total": 0.6649568519609046} \ No newline at end of file diff --git a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_OrderParameters_quality.json b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_OrderParameters_quality.json index 70b16f4fc..065a34f5a 100644 --- a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_OrderParameters_quality.json +++ b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [-0.0132091, 0.0176503, 0.00222373, 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4a3d59697..59fc487b1 100644 --- a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/README.yaml +++ b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 674 diff --git a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/SYSTEM_quality.json b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/SYSTEM_quality.json index 7940264df..020c58756 100644 --- a/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/SYSTEM_quality.json +++ b/Data/Simulations/e2a/a72/e2aa72be7b07054a9344c68e56a4f45396189c4e/3401edf711d1be25d7e0f8d85ba5b2297b1e6a29/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.606665786680652, "tails": 0.6888182400015243, "total": 0.6614340888945668} \ No newline at end of file +{"headgroup": 0.6012926188763754, "tails": 0.6967889685031692, "total": 0.6649568519609046} \ No newline at end of file diff --git a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_FragmentQuality.json b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_FragmentQuality.json index f03ae5da5..68c742bae 100644 --- a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_FragmentQuality.json +++ b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.04784857547721995, "sn-2": 0.30445073414030444, "headgroup": 0.07258577192632071, "total": 0.14162836051461503} \ No newline at end of file +{"sn-1": 0.05665791677179452, "sn-2": 0.32703814502446593, "headgroup": 0.07241638521986263, "total": 0.1520374823387077} \ No newline at end of file diff --git a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_OrderParameters_quality.json b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_OrderParameters_quality.json index bab4c542f..352acac90 100644 --- a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_OrderParameters_quality.json +++ b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/POPC_OrderParameters_quality.json @@ -69,72 +69,72 @@ "M_G3C5_M M_G3C5H2_M": [0.00418, 0.14015, 0.00627, -0.0447871, 0.02, 0.0389931] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [0.2103, 0.234, 0.01046, -0.14, 0.02, 0.0010879], + "M_G1_M M_G1H1_M": [0.2103, 0.234, 0.01046, -0.135, 0.02, 0.00111971], "M_G1_M M_G1H2_M": [0.01854, 0.16472, 0.00737, 0, 0.02, 0.502107], - "M_G1C3_M M_G1C3H1_M": [-0.23452, 0.06076, 0.00272, -0.19, 0.02, 0.0217551], - "M_G1C3_M M_G1C3H2_M": [-0.21141, 0.06347, 0.00284, -0.19, 0.02, 0.331518], - "M_G1C4_M M_G1C4H1_M": [-0.24047, 0.04416, 0.00197, -0.17, 0.02, 0.00548816], - "M_G1C4_M M_G1C4H2_M": [-0.22322, 0.04917, 0.0022, -0.17, 0.02, 0.0114882], - "M_G1C5_M M_G1C5H1_M": [-0.23463, 0.04437, 0.00198, -0.16, 0.02, 0.0048725], - "M_G1C5_M M_G1C5H2_M": [-0.22285, 0.04378, 0.00196, -0.16, 0.02, 0.00702074], - "M_G1C6_M M_G1C6H1_M": [-0.2358, 0.0366, 0.00164, -0.18, 0.02, 0.00768576], - "M_G1C6_M M_G1C6H2_M": [-0.22932, 0.0368, 0.00165, -0.18, 0.02, 0.010319], - "M_G1C7_M M_G1C7H1_M": [-0.2251, 0.03592, 0.00161, -0.19, 0.02, 0.024513], - "M_G1C7_M M_G1C7H2_M": 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M_G2C13H2_M": [-0.14289, 0.03327, 0.00149, -0.089, 0.02, 0.00756785], + "M_G2C14_M M_G2C14H1_M": [-0.11666, 0.02952, 0.00132, -0.089, 0.02, 0.0455052], + "M_G2C14_M M_G2C14H2_M": [-0.11673, 0.0297, 0.00133, -0.089, 0.02, 0.0453689], + "M_G2C15_M M_G2C15H1_M": [-0.12999, 0.02855, 0.00128, -0.084, 0.02, 0.00949057], + "M_G2C15_M M_G2C15H2_M": [-0.12987, 0.02864, 0.00128, -0.084, 0.02, 0.00955187], + "M_G2C16_M M_G2C16H1_M": [-0.10556, 0.02433, 0.00109, -0.084, 0.02, 0.18578], + "M_G2C16_M M_G2C16H2_M": [-0.1055, 0.02433, 0.00109, -0.084, 0.02, 0.191667], + "M_G2C17_M M_G2C17H1_M": [-0.10409, 0.02122, 0.00095, -0.084, 0.02, 0.462393], + "M_G2C17_M M_G2C17H2_M": [-0.10395, 0.02099, 0.00094, -0.084, 0.02, 0.509427], + "M_G2C18_M M_G2C18H1_M": [-0.07203, 0.0148, 0.00066, -0.058, 0.02, 0.95878], + "M_G2C18_M M_G2C18H2_M": [-0.07179, 0.01416, 0.00063, -0.058, 0.02, 0.961884], + "M_G3_M M_G3H1_M": [-0.29096, 0.09146, 0.00409, -0.206, 0.02, 0.00761757], + "M_G3_M M_G3H2_M": [-0.15337, 0.14877, 0.00665, -0.206, 0.02, 0.0349318], + "M_G3C4_M M_G3C4H1_M": [0.1336, 0.14987, 0.0067, 0.047, 0.02, 0.0119347], + "M_G3C4_M M_G3C4H2_M": [0.14302, 0.16938, 0.00757, 0.047, 0.02, 0.0108534], + "M_G3C5_M M_G3C5H1_M": [0.04313, 0.12283, 0.00549, -0.038, 0.02, 0.0112475], + "M_G3C5_M M_G3C5H2_M": [0.00418, 0.14015, 0.00627, -0.038, 0.02, 0.0557049] } } \ No newline at end of file diff --git a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/README.yaml b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/README.yaml index c729caf85..fff95a3b5 100644 --- a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/README.yaml +++ b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/README.yaml @@ -43,7 +43,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 202 diff --git a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/SYSTEM_quality.json b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/SYSTEM_quality.json index 90d68de33..14af81562 100644 --- a/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/SYSTEM_quality.json +++ b/Data/Simulations/e7b/a4b/e7ba4b167ed159f63ce55d7a6e6e7536d9fe93cd/48cb3719c54af93939a92567b276f9042a9abaf6/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.07258577192632071, "tails": 0.17614965480876218, "total": 0.14162836051461503} \ No newline at end of file +{"headgroup": 0.07241638521986263, "tails": 0.19184803089813024, "total": 0.1520374823387077} \ No newline at end of file diff --git a/Data/Simulations/ea1/4e5/ea14e5e715ff446333e0a1ffc1c7e646fc66ff99/924c07d6e9328d1779f429f3fb80aa27c94d5910/README.yaml b/Data/Simulations/ea1/4e5/ea14e5e715ff446333e0a1ffc1c7e646fc66ff99/924c07d6e9328d1779f429f3fb80aa27c94d5910/README.yaml index 24525b0d6..5d00e6bd5 100644 --- a/Data/Simulations/ea1/4e5/ea14e5e715ff446333e0a1ffc1c7e646fc66ff99/924c07d6e9328d1779f429f3fb80aa27c94d5910/README.yaml +++ b/Data/Simulations/ea1/4e5/ea14e5e715ff446333e0a1ffc1c7e646fc66ff99/924c07d6e9328d1779f429f3fb80aa27c94d5910/README.yaml @@ -19,8 +19,8 @@ COMPOSITION: MAPPING: mappingTIP3PCHARMMgui.yaml COUNT: 4000 DIR_WRK: /big/comcon1/work/Databank-work -AUTHORS_CONTACT: "Milla Kurki (Lindstr\xF6m)" -SYSTEM: "POP\u0421(300K, 20w/l, CHARMM36)" +AUTHORS_CONTACT: Milla Kurki (Lindström) +SYSTEM: POPС(300K, 20w/l, CHARMM36) SOFTWARE_VERSION: 2019.5 FF: Charmm36 FF_SOURCE: CHARMM-GUI diff --git a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_FragmentQuality.json b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_FragmentQuality.json index 9e58bae2d..3edca0e10 100644 --- a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_FragmentQuality.json +++ b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.2783956628430937, "sn-2": 0.24961700228500155, "headgroup": 0.5797551968519047, "total": 0.3692559539933333} \ No newline at end of file +{"sn-1": 0.27378089260072935, "sn-2": 0.24627050997383892, "headgroup": 0.5798682269033748, "total": 0.3666398764926477} \ No newline at end of file diff --git a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_OrderParameters_quality.json b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_OrderParameters_quality.json index 92cf22617..3eff9037b 100644 --- a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_OrderParameters_quality.json +++ b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.0108641, 0.0112843, 0.00100132, 0.00111083, 0.02, 0.958284] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.259695, 0.0879366, 0.00780312, -0.14, 0.02, 0.00710166], + "M_G1_M M_G1H1_M": [-0.259695, 0.0879366, 0.00780312, -0.135, 0.02, 0.00653128], "M_G1_M M_G1H2_M": [0.00808909, 0.106955, 0.00949073, 0, 0.02, 0.682127], - "M_G1C3_M M_G1C3H1_M": [-0.263213, 0.0465551, 0.00413109, -0.19, 0.02, 0.0105642], - "M_G1C3_M M_G1C3H2_M": [-0.24824, 0.0518106, 0.00459744, -0.19, 0.02, 0.0194034], - "M_G1C4_M M_G1C4H1_M": [-0.210879, 0.0469349, 0.0041648, -0.17, 0.02, 0.0409286], - "M_G1C4_M M_G1C4H2_M": [-0.196496, 0.0503194, 0.00446512, -0.17, 0.02, 0.161221], - "M_G1C5_M M_G1C5H1_M": [-0.238974, 0.0493148, 0.00437598, -0.16, 0.02, 0.0095116], - "M_G1C5_M M_G1C5H2_M": [-0.230885, 0.0527577, 0.00468149, -0.16, 0.02, 0.0128212], - "M_G1C6_M M_G1C6H1_M": [-0.215108, 0.0559764, 0.0049671, -0.18, 0.02, 0.0724936], - "M_G1C6_M M_G1C6H2_M": [-0.212301, 0.0594713, 0.00527722, -0.18, 0.02, 0.0969867], - "M_G1C7_M M_G1C7H1_M": [-0.226955, 0.0562335, 0.00498991, -0.19, 0.02, 0.063291], - "M_G1C7_M M_G1C7H2_M": [-0.225031, 0.0583337, 0.00517627, -0.19, 0.02, 0.075716], + "M_G1C3_M M_G1C3H1_M": [-0.263213, 0.0465551, 0.00413109, -0.197, 0.02, 0.0131384], + "M_G1C3_M M_G1C3H2_M": [-0.24824, 0.0518106, 0.00459744, -0.197, 0.02, 0.0259963], + "M_G1C4_M M_G1C4H1_M": [-0.210879, 0.0469349, 0.0041648, -0.172, 0.02, 0.0466343], + "M_G1C4_M M_G1C4H2_M": [-0.196496, 0.0503194, 0.00446512, -0.172, 0.02, 0.217084], + "M_G1C5_M M_G1C5H1_M": [-0.238974, 0.0493148, 0.00437598, -0.163, 0.02, 0.0103312], + "M_G1C5_M M_G1C5H2_M": [-0.230885, 0.0527577, 0.00468149, -0.163, 0.02, 0.0140814], + "M_G1C6_M M_G1C6H1_M": [-0.215108, 0.0559764, 0.0049671, -0.183, 0.02, 0.0936641], + "M_G1C6_M M_G1C6H2_M": [-0.212301, 0.0594713, 0.00527722, -0.183, 0.02, 0.13033], + "M_G1C7_M M_G1C7H1_M": [-0.226955, 0.0562335, 0.00498991, -0.189, 0.02, 0.0589459], + "M_G1C7_M M_G1C7H2_M": [-0.225031, 0.0583337, 0.00517627, -0.189, 0.02, 0.0700929], "M_G1C8_M M_G1C8H1_M": [-0.20782, 0.0633443, 0.0056209, -0.18, 0.02, 0.161141], "M_G1C8_M M_G1C8H2_M": [-0.206931, 0.0614946, 0.00545677, -0.18, 0.02, 0.175451], - "M_G1C9_M M_G1C9H1_M": [-0.209505, 0.0637971, 0.00566108, -0.17, 0.02, 0.0597229], - "M_G1C9_M M_G1C9H2_M": [-0.208776, 0.0608036, 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M_G1C15H2_M": [-0.114972, 0.0411441, 0.00365095, -0.08, 0.02, 0.0550252], - "M_G1C16_M M_G1C16H1_M": [-0.081769, 0.0319509, 0.00283519, -0.06, 0.02, 0.300861], - "M_G1C16_M M_G1C16H2_M": [-0.0825022, 0.0286678, 0.00254385, -0.06, 0.02, 0.233597], - "M_G1C17_M M_G1C17H1_M": [-0.0289158, 0.012315, 0.00109278, -0.02, 0.02, 0.956695], - "M_G1C17_M M_G1C17H2_M": [-0.0296785, 0.0131742, 0.00116902, -0.02, 0.02, 0.951569], - "M_G1C17_M M_G1C17H3_M": [-0.029118, 0.01133, 0.00100538, -0.02, 0.02, 0.959689], - "M_G2_M M_G2H1_M": [-0.227176, 0.0901988, 0.00800385, -0.19, 0.02, 0.0945325], - "M_G2C3_M M_G2C3H1_M": [-0.263213, 0.0465551, 0.00413109, -0.07, 0.02, 0.00142357], - "M_G2C3_M M_G2C3H2_M": [-0.24824, 0.0518106, 0.00459744, -0.12, 0.02, 0.00364318], - "M_G2C4_M M_G2C4H1_M": [-0.210879, 0.0469349, 0.0041648, -0.17, 0.02, 0.0409286], - "M_G2C4_M M_G2C4H2_M": [-0.196496, 0.0503194, 0.00446512, -0.17, 0.02, 0.161221], - "M_G2C5_M M_G2C5H1_M": [-0.238974, 0.0493148, 0.00437598, -0.17, 0.02, 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"M_G3N6C2_M M_G3N6C2H2_M": [0.0142556, 0.0103023, 0.000914177, 0.001, 0.02, 0.948368], + "M_G3N6C2_M M_G3N6C2H3_M": [0.0142935, 0.0103236, 0.000916073, 0.001, 0.02, 0.948032], + "M_G3N6C3_M M_G3N6C3H1_M": [0.0122704, 0.0126258, 0.00112036, 0.001, 0.02, 0.94797], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0122862, 0.0112424, 0.000997602, 0.001, 0.02, 0.95357], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0108641, 0.0112843, 0.00100132, 0.001, 0.02, 0.957987] } } \ No newline at end of file diff --git a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/README.yaml b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/README.yaml index 7f8a4f5c4..9ea2aa1a6 100644 --- a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/README.yaml +++ b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/README.yaml @@ -38,7 +38,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 30 diff --git a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/SYSTEM_quality.json b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/SYSTEM_quality.json index 3a11162e5..331bd5296 100644 --- a/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/SYSTEM_quality.json +++ b/Data/Simulations/eba/d7b/ebad7bde0e3d5e5fcc3a64387f569e10162fe7c0/9caac3eaf3998263deea32cbee2b2f947d38dcea/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.5797551968519047, "tails": 0.2640063325640476, "total": 0.3692559539933333} \ No newline at end of file +{"headgroup": 0.5798682269033748, "tails": 0.26002570128728414, "total": 0.3666398764926477} \ No newline at end of file diff --git a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_FragmentQuality.json b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_FragmentQuality.json index 2f1ec5ac6..9f7a3002f 100644 --- a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_FragmentQuality.json +++ b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.7664529275756448, "sn-2": 0.7876394724370268, "headgroup": 0.6881685211010042, "total": 0.747420307037892} \ No newline at end of file +{"sn-1": 0.7785886579806255, "sn-2": 0.7861478227445755, "headgroup": 0.7478215049777024, "total": 0.7708526619009678} \ No newline at end of file diff --git a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_OrderParameters_quality.json b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_OrderParameters_quality.json index 2d339ae1c..4cccac8e4 100644 --- a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_OrderParameters_quality.json +++ b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/POPC_OrderParameters_quality.json @@ -1,86 +1,86 @@ { "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.179436, 0.0869147, 0.00616122, -0.14, 0.02, 0.0648356], + "M_G1_M M_G1H1_M": [-0.179436, 0.0869147, 0.00616122, -0.166, 0.02, 0.702067], "M_G1_M M_G1H2_M": 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a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/README.yaml b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/README.yaml index 42e8df2b4..7fa4db525 100644 --- a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/README.yaml +++ b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/README.yaml @@ -40,5 +40,5 @@ ID: 796 EXPERIMENT: ORDERPARAMETER: POPC: - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/1 + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/1 FORMFACTOR: {} diff --git a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/SYSTEM_quality.json b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/SYSTEM_quality.json index 87c7d15f9..d01e0b0a5 100644 --- a/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/SYSTEM_quality.json +++ b/Data/Simulations/ec5/c0c/ec5c0c97103fc266077f877851c4f47162362674/c82e638566fbc5cc49783178bfaafc01fc72bf5f/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6881685211010042, "tails": 0.7770462000063358, "total": 0.747420307037892} \ No newline at end of file +{"headgroup": 0.7478215049777024, "tails": 0.7823682403626004, "total": 0.7708526619009678} \ No newline at end of file diff --git a/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_FragmentQuality.json b/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_FragmentQuality.json index 153eceb11..c3ae78350 100644 --- a/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_FragmentQuality.json +++ b/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.26008757820343653, "sn-2": 0.36901124847096056, "headgroup": 0.3850599271504326, "total": 0.3380529179416099} \ No newline at end of file +{"sn-1": 0.28554835486326285, "sn-2": 0.34180283656154015, "headgroup": 0.38686878175780326, "total": 0.33807332439420207} \ No newline at end of file diff --git a/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_OrderParameters_quality.json b/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_OrderParameters_quality.json index b1cd56441..ef20a2802 100644 --- a/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/POPC_OrderParameters_quality.json +++ 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ID: 378 diff --git a/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/SYSTEM_quality.json b/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/SYSTEM_quality.json index 80cd594bd..a6050e432 100644 --- a/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/SYSTEM_quality.json +++ b/Data/Simulations/f1c/b0f/f1cb0f7b3e7f2d34b844bd3ec237bfa4fe845e87/3dc850ad50ed06ef9677f7c6520756fdf2962880/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.3850599271504326, "tails": 0.31454941333719855, "total": 0.3380529179416099} \ No newline at end of file +{"headgroup": 0.38686878175780326, "tails": 0.3136755957124015, "total": 0.33807332439420207} \ No newline at end of file diff --git a/Data/Simulations/f28/def/f28defe4ba1cde035aca75a81dc1c2172af4a3be/1a8dbb3feecb935c132ae1d2dadcdb3f1ef33588/FormFactor.json 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b/Data/Simulations/f28/def/f28defe4ba1cde035aca75a81dc1c2172af4a3be/1a8dbb3feecb935c132ae1d2dadcdb3f1ef33588/README.yaml new file mode 100644 index 000000000..c05b55940 --- /dev/null +++ b/Data/Simulations/f28/def/f28defe4ba1cde035aca75a81dc1c2172af4a3be/1a8dbb3feecb935c132ae1d2dadcdb3f1ef33588/README.yaml @@ -0,0 +1,49 @@ +DOI: 10.5281/zenodo.13933145 +TRJ: +- - TOCL_Na_prod500ns.trr +TPR: +- - TOCL_Na_prod500ns.tpr +GRO: +- - TOCL_Na_prod500ns.gro +CPT: null +LOG: null +EDR: +- - TOCL_Na_prod500ns.edr +TOP: +- - TOCL_Na.top +SOFTWARE: gromacs +PREEQTIME: 100 +TIMELEFTOUT: 0 +TEMPERATURE: 303.15 +COMPOSITION: + TOCL: + NAME: TOCL2 + MAPPING: mappingTOCLcharmm.yaml + COUNT: + - 33 + - 33 + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + COUNT: 5280 + SOD: + NAME: SOD + MAPPING: mappingSOD.yaml + COUNT: 143 + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + COUNT: 11 +DIR_WRK: /big/comcon1/work/Databank-work +AUTHORS_CONTACT: Nesterenko Alexey +SYSTEM: TOCL_66_Na_Cl_T303_40w/P 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b/Data/Simulations/f28/def/f28defe4ba1cde035aca75a81dc1c2172af4a3be/1a8dbb3feecb935c132ae1d2dadcdb3f1ef33588/thickness.json @@ -0,0 +1 @@ +4.03478 \ No newline at end of file diff --git a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_FragmentQuality.json b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_FragmentQuality.json index 2550f5312..d32e64b74 100644 --- a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_FragmentQuality.json +++ b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.19569097969822447, "sn-2": 0.17645553876433062, "headgroup": 0.6572821511667236, "total": 0.3431428898764262} \ No newline at end of file +{"sn-1": 0.13998461446106653, "sn-2": 0.09925615789332483, "headgroup": 0.6561171005166625, "total": 0.2984526242903513} \ No newline at end of file diff --git a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_OrderParameters_quality.json b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_OrderParameters_quality.json index b74eea386..d92d61f92 100644 --- a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_OrderParameters_quality.json +++ b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/DMPC_OrderParameters_quality.json @@ -64,5 +64,77 @@ "M_G3N6C3_M M_G3N6C3H1_M": [0.0101642, 0.00774931, 0.000549334, 0, 0.02, 0.976444], "M_G3N6C3_M M_G3N6C3H2_M": [0.00906118, 0.00731943, 0.000518861, 0, 0.02, 0.97923], "M_G3N6C3_M M_G3N6C3H3_M": [0.0108937, 0.00720337, 0.000510633, 0, 0.02, 0.976909] + }, + 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0.000549334, 0, 0.02, 0.976444], + "M_G3N6C3_M M_G3N6C3H2_M": [0.00906118, 0.00731943, 0.000518861, 0, 0.02, 0.97923], + "M_G3N6C3_M M_G3N6C3H3_M": [0.0108937, 0.00720337, 0.000510633, 0, 0.02, 0.976909] } } \ No newline at end of file diff --git a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/README.yaml b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/README.yaml index e54fb5554..b4c53cb77 100644 --- a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/README.yaml +++ b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/README.yaml @@ -42,5 +42,6 @@ EXPERIMENT: ORDERPARAMETER: DMPC: 10.1039/B508190D: 10.1039/B508190D/3 + unpublished/nesterenkoDMPCbOG: unpublished/nesterenkoDMPCbOG/1 FORMFACTOR: {} ID: 808 diff --git a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/SYSTEM_quality.json b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/SYSTEM_quality.json index e914e3b9d..d72477702 100644 --- a/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/SYSTEM_quality.json +++ b/Data/Simulations/f8a/f16/f8af169dd74cbbb67247869c50483ba94767b62c/6780b9a6f2f5bd0ac45772065f9b022fa67bfbff/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6572821511667236, "tails": 0.18607325923127754, "total": 0.3431428898764262} \ No newline at end of file +{"headgroup": 0.6561171005166625, "tails": 0.11962038617719567, "total": 0.2984526242903513} \ No newline at end of file diff --git a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_FragmentQuality.json b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_FragmentQuality.json index 40f8d904d..67f773cf6 100644 --- a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_FragmentQuality.json +++ b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_FragmentQuality.json @@ -1 +1 @@ -{"sn-1": 0.26286671144468327, "sn-2": 0.285511206282878, "headgroup": 0.6689640323107975, "total": 0.4057806500127863} \ No newline at end of file +{"sn-1": 0.25662712690552225, "sn-2": 0.2824862037543507, "headgroup": 0.665865741085448, "total": 0.4016596905817737} \ No newline at end of file diff --git a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_OrderParameters_quality.json b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_OrderParameters_quality.json index cedeb5a26..cd42c6e6d 100644 --- a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_OrderParameters_quality.json +++ b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/POPC_OrderParameters_quality.json @@ -84,87 +84,87 @@ "M_G3N6C3_M M_G3N6C3H3_M": [0.00883611, 0.0145583, 0.000911678, 0.00111083, 0.02, 0.965938] }, "unpublished/nesterenkoPOPC": { - "M_G1_M M_G1H1_M": [-0.174367, 0.0275867, 0.00172755, -0.14, 0.02, 0.0279812], + "M_G1_M M_G1H1_M": [-0.174367, 0.0275867, 0.00172755, -0.135, 0.02, 0.0190586], "M_G1_M M_G1H2_M": [-0.0456101, 0.0235504, 0.00147478, 0, 0.02, 0.0111562], - "M_G1C3_M M_G1C3H1_M": [-0.236724, 0.0177713, 0.00111288, -0.19, 0.02, 0.00793931], - "M_G1C3_M M_G1C3H2_M": [-0.204583, 0.0195111, 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0.853545], + "M_G2C19_M M_G2C19H3_M": [-0.0287636, 0.0139425, 0.000873113, -0.013, 0.02, 0.927533], + "M_G3_M M_G3H1_M": [-0.225175, 0.0200877, 0.00125794, -0.206, 0.02, 0.674562], + "M_G3_M M_G3H2_M": [-0.244475, 0.0181193, 0.00113468, -0.206, 0.02, 0.0133491], + "M_G3C4_M M_G3C4H1_M": [0.0328596, 0.0184987, 0.00115844, 0.047, 0.02, 0.927075], + "M_G3C4_M M_G3C4H2_M": [0.0338498, 0.0187068, 0.00117146, 0.047, 0.02, 0.93484], + "M_G3C5_M M_G3C5H1_M": [-0.0760718, 0.0155429, 0.000973335, -0.038, 0.02, 0.0117927], + "M_G3C5_M M_G3C5H2_M": [-0.0810096, 0.0164549, 0.00103045, -0.038, 0.02, 0.00904034], + "M_G3N6C1_M M_G3N6C1H1_M": [0.0107895, 0.0155519, 0.000973899, 0.001, 0.02, 0.959328], + "M_G3N6C1_M M_G3N6C1H2_M": [0.0129164, 0.0159815, 0.0010008, 0.001, 0.02, 0.950813], + "M_G3N6C1_M M_G3N6C1H3_M": [0.0115577, 0.0176898, 0.00110778, 0.001, 0.02, 0.951291], + "M_G3N6C2_M M_G3N6C2H1_M": [0.0119634, 0.0151392, 0.000948052, 0.001, 0.02, 0.956984], + "M_G3N6C2_M M_G3N6C2H2_M": [0.0122573, 0.0160876, 0.00100745, 0.001, 0.02, 0.953225], + "M_G3N6C2_M M_G3N6C2H3_M": [0.0116854, 0.0161731, 0.0010128, 0.001, 0.02, 0.955023], + "M_G3N6C3_M M_G3N6C3H1_M": [0.0138906, 0.0166671, 0.00104373, 0.001, 0.02, 0.943502], + "M_G3N6C3_M M_G3N6C3H2_M": [0.0124151, 0.01551, 0.000971271, 0.001, 0.02, 0.954302], + "M_G3N6C3_M M_G3N6C3H3_M": [0.00883611, 0.0145583, 0.000911678, 0.001, 0.02, 0.965766] } } \ No newline at end of file diff --git a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/README.yaml b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/README.yaml index 2c13197b0..2005444a2 100644 --- a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/README.yaml +++ b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/README.yaml @@ -39,7 +39,7 @@ TYPEOFSYSTEM: lipid bilayer EXPERIMENT: ORDERPARAMETER: POPC: + 10.1021/acs.jpcb.4c04719: 10.1021/acs.jpcb.4c04719/4 10.1039/c2cp42738a: 10.1039/c2cp42738a/1 - unpublished/nesterenkoPOPC: unpublished/nesterenkoPOPC/4 FORMFACTOR: unpublished/NMRlipidsIII/1 ID: 710 diff --git a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/SYSTEM_quality.json b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/SYSTEM_quality.json index 8cdf0c556..a75a92dd9 100644 --- a/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/SYSTEM_quality.json +++ b/Data/Simulations/fbe/d55/fbed55ebb58b32963a3e1c4a94aee9c12304ce9e/af523346e81b780e2e01b1253219c1f03d5dd731/SYSTEM_quality.json @@ -1 +1 @@ -{"headgroup": 0.6689640323107975, "tails": 0.27418895886378064, "total": 0.4057806500127863} \ No newline at end of file +{"headgroup": 0.665865741085448, "tails": 0.2695566653299365, "total": 0.4016596905817737} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/POPC_Order_Parameters.dat new file mode 100644 index 000000000..a5ae7fd5b --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/POPC_Order_Parameters.dat @@ -0,0 +1,98 @@ +#POPC T300K +# 0 = gamma = M_G3N6C ... +# 1 = beta = M_G3C5H ... +# 2 = alpha = M_G3C4H ... +# 3 = g3 = M_G3H ... +# 4 = g2 = M_G2H ... +# 5 = g1 = M_G1H ... +#label carbon hydrogen Order_Parameter_1 error +M_G3N6C3_M M_G3N6C3H1_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H1_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0.001 0.02 +M_G3C5_M M_G3C5H1_M -0.018 0.01 +M_G3C5_M M_G3C5H2_M -0.018 0.01 +M_G3C4_M M_G3C4H1_M 0.087 0.01 +M_G3C4_M M_G3C4H2_M 0.087 0.01 +M_G3_M M_G3H1_M -0.246 0.01 +M_G3_M M_G3H2_M -0.246 0.01 +M_G2_M M_G2H1_M -0.197 0.01 +M_G1_M M_G1H1_M -0.166 0.02 +M_G1_M M_G1H2_M 0.00 0.02 +#sn-1 = palmitoyl +M_G1C3_M M_G1C3H1_M -0.232 0.01 +M_G1C3_M M_G1C3H2_M -0.232 0.01 +M_G1C4_M M_G1C4H1_M -0.226 0.01 +M_G1C4_M M_G1C4H2_M -0.226 0.01 +# --- resolved from mess region [ +M_G1C5_M M_G1C5H1_M -0.246 0.02 +M_G1C5_M M_G1C5H2_M -0.246 0.02 +M_G1C6_M M_G1C6H1_M -0.254 0.02 +M_G1C6_M M_G1C6H2_M -0.254 0.02 +M_G1C7_M M_G1C7H1_M -0.263 0.02 +M_G1C7_M M_G1C7H2_M -0.263 0.02 +M_G1C8_M M_G1C8H1_M -0.260 0.02 +M_G1C8_M M_G1C8H2_M -0.260 0.02 +M_G1C9_M M_G1C9H1_M -0.251 0.02 +M_G1C9_M M_G1C9H2_M -0.251 0.02 +M_G1C10_M M_G1C10H1_M -0.240 0.02 +M_G1C10_M M_G1C10H2_M -0.240 0.02 +M_G1C11_M M_G1C11H1_M -0.214 0.02 +M_G1C11_M M_G1C11H2_M -0.214 0.02 +M_G1C12_M M_G1C12H1_M -0.212 0.02 +M_G1C12_M M_G1C12H2_M -0.212 0.02 +M_G1C13_M M_G1C13H1_M -0.175 0.02 +M_G1C13_M M_G1C13H2_M -0.175 0.02 +M_G1C14_M M_G1C14H1_M -0.169 0.02 +M_G1C14_M M_G1C14H2_M -0.169 0.02 +# --- ] +M_G1C15_M M_G1C15H1_M -0.143 0.01 +M_G1C15_M M_G1C15H2_M -0.143 0.01 +M_G1C16_M M_G1C16H1_M -0.107 0.01 +M_G1C16_M M_G1C16H2_M -0.107 0.01 +M_G1C17_M M_G1C17H1_M -0.033 0.01 +M_G1C17_M M_G1C17H2_M -0.033 0.01 +M_G1C17_M M_G1C17H3_M -0.033 0.01 +#sn-2 = oleoyl +M_G2C3_M M_G2C3H1_M -0.081 0.01 +M_G2C3_M M_G2C3H2_M -0.138 0.01 +M_G2C4_M M_G2C4H1_M -0.226 0.01 +M_G2C4_M M_G2C4H2_M -0.226 0.01 +# --- resolved from mess region [ +M_G2C5_M M_G2C5H1_M -0.226 0.02 +M_G2C5_M M_G2C5H2_M -0.226 0.02 +M_G2C6_M M_G2C6H1_M -0.240 0.02 +M_G2C6_M M_G2C6H2_M -0.240 0.02 +M_G2C7_M M_G2C7H1_M -0.226 0.02 +M_G2C7_M M_G2C7H2_M -0.226 0.02 +M_G2C8_M M_G2C8H1_M -0.220 0.02 +M_G2C8_M M_G2C8H2_M -0.220 0.02 +# --- ] +M_G2C9_M M_G2C9H1_M -0.160 0.01 +M_G2C9_M M_G2C9H2_M -0.160 0.01 +M_G2C10_M M_G2C10H1_M -0.135 0.01 +M_G2C11_M M_G2C11H1_M -0.058 0.01 +M_G2C12_M M_G2C12H1_M -0.107 0.01 +M_G2C12_M M_G2C12H2_M -0.107 0.01 +# --- resolved from mess region [ +M_G2C13_M M_G2C13H1_M -0.166 0.02 +M_G2C13_M M_G2C13H2_M -0.166 0.02 +M_G2C14_M M_G2C14H1_M -0.169 0.02 +M_G2C14_M M_G2C14H2_M -0.169 0.02 +M_G2C15_M M_G2C15H1_M -0.158 0.02 +M_G2C15_M M_G2C15H2_M -0.158 0.02 +M_G2C16_M M_G2C16H1_M -0.158 0.02 +M_G2C16_M M_G2C16H2_M -0.158 0.02 +# --- ] +M_G2C17_M M_G2C17H1_M -0.143 0.01 +M_G2C17_M M_G2C17H2_M -0.143 0.01 +M_G2C18_M M_G2C18H1_M -0.107 0.01 +M_G2C18_M M_G2C18H2_M -0.107 0.01 +M_G2C19_M M_G2C19H1_M -0.033 0.01 +M_G2C19_M M_G2C19H2_M -0.033 0.01 +M_G2C19_M M_G2C19H3_M -0.033 0.01 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/POPC_Order_Parameters.json b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/POPC_Order_Parameters.json similarity index 66% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/POPC_Order_Parameters.json rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/POPC_Order_Parameters.json index 0b622ac6b..96f9efd49 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/POPC_Order_Parameters.json +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/POPC_Order_Parameters.json @@ -1,87 +1,87 @@ { "M_G3N6C3_M M_G3N6C3H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3C5_M M_G3C5H1_M": [ - [-0.02, 0.01] + [-0.018, 0.01] ], "M_G3C5_M M_G3C5H2_M": [ - [-0.02, 0.01] + [-0.018, 0.01] ], "M_G3C4_M M_G3C4H1_M": [ - [0.09, 0.01] + [0.087, 0.01] ], "M_G3C4_M M_G3C4H2_M": [ - [0.09, 0.01] + [0.087, 0.01] ], "M_G3_M M_G3H1_M": [ - [-0.24, 0.01] + [-0.246, 0.01] ], "M_G3_M M_G3H2_M": [ - [-0.24, 0.01] + [-0.246, 0.01] ], "M_G2_M M_G2H1_M": [ - [-0.2, 0.01] + [-0.197, 0.01] ], "M_G1_M M_G1H1_M": [ - [-0.14, 0.02] + [-0.166, 0.02] ], "M_G1_M M_G1H2_M": [ [0, 0.02] ], "M_G1C3_M M_G1C3H1_M": [ - [-0.23, 0.01] + [-0.232, 0.01] ], "M_G1C3_M M_G1C3H2_M": [ - [-0.23, 0.01] + [-0.232, 0.01] ], "M_G1C4_M M_G1C4H1_M": [ - [-0.23, 0.01] + [-0.226, 0.01] ], "M_G1C4_M M_G1C4H2_M": [ - [-0.23, 0.01] + [-0.226, 0.01] ], "M_G1C5_M M_G1C5H1_M": [ - [-0.25, 0.02] + [-0.246, 0.02] ], "M_G1C5_M M_G1C5H2_M": [ - [-0.25, 0.02] + [-0.246, 0.02] ], "M_G1C6_M M_G1C6H1_M": [ - [-0.25, 0.02] + [-0.254, 0.02] ], "M_G1C6_M M_G1C6H2_M": [ - [-0.25, 0.02] + [-0.254, 0.02] ], "M_G1C7_M M_G1C7H1_M": [ - [-0.26, 0.02] + [-0.263, 0.02] ], "M_G1C7_M M_G1C7H2_M": [ - [-0.26, 0.02] + [-0.263, 0.02] ], "M_G1C8_M M_G1C8H1_M": [ [-0.26, 0.02] @@ -90,10 +90,10 @@ [-0.26, 0.02] ], "M_G1C9_M M_G1C9H1_M": [ - [-0.25, 0.02] + [-0.251, 0.02] ], "M_G1C9_M M_G1C9H2_M": [ - [-0.25, 0.02] + [-0.251, 0.02] ], "M_G1C10_M M_G1C10H1_M": [ [-0.24, 0.02] @@ -102,67 +102,67 @@ [-0.24, 0.02] ], "M_G1C11_M M_G1C11H1_M": [ - [-0.21, 0.02] + [-0.214, 0.02] ], "M_G1C11_M M_G1C11H2_M": [ - [-0.21, 0.02] + [-0.214, 0.02] ], "M_G1C12_M M_G1C12H1_M": [ - [-0.21, 0.02] + [-0.212, 0.02] ], "M_G1C12_M M_G1C12H2_M": [ - [-0.21, 0.02] + [-0.212, 0.02] ], "M_G1C13_M M_G1C13H1_M": [ - [-0.17, 0.02] + [-0.175, 0.02] ], "M_G1C13_M M_G1C13H2_M": [ - [-0.17, 0.02] + [-0.175, 0.02] ], "M_G1C14_M M_G1C14H1_M": [ - [-0.17, 0.02] + [-0.169, 0.02] ], "M_G1C14_M M_G1C14H2_M": [ - [-0.17, 0.02] + [-0.169, 0.02] ], "M_G1C15_M M_G1C15H1_M": [ - [-0.14, 0.01] + [-0.143, 0.01] ], "M_G1C15_M M_G1C15H2_M": [ - [-0.14, 0.01] + [-0.143, 0.01] ], "M_G1C16_M M_G1C16H1_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G1C16_M M_G1C16H2_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G1C17_M M_G1C17H1_M": [ - [-0.03, 0.01] + [-0.033, 0.01] ], "M_G1C17_M M_G1C17H2_M": [ - [-0.03, 0.01] + [-0.033, 0.01] ], "M_G1C17_M M_G1C17H3_M": [ - [-0.03, 0.01] + [-0.033, 0.01] ], "M_G2C3_M M_G2C3H1_M": [ - [-0.08, 0.01] + [-0.081, 0.01] ], "M_G2C3_M M_G2C3H2_M": [ - [-0.14, 0.01] + [-0.138, 0.01] ], "M_G2C4_M M_G2C4H1_M": [ - [-0.23, 0.01] + [-0.226, 0.01] ], "M_G2C4_M M_G2C4H2_M": [ - [-0.23, 0.01] + [-0.226, 0.01] ], "M_G2C5_M M_G2C5H1_M": [ - [-0.23, 0.02] + [-0.226, 0.02] ], "M_G2C5_M M_G2C5H2_M": [ - [-0.23, 0.02] + [-0.226, 0.02] ], "M_G2C6_M M_G2C6H1_M": [ [-0.24, 0.02] @@ -171,10 +171,10 @@ [-0.24, 0.02] ], "M_G2C7_M M_G2C7H1_M": [ - [-0.23, 0.02] + [-0.226, 0.02] ], "M_G2C7_M M_G2C7H2_M": [ - [-0.23, 0.02] + [-0.226, 0.02] ], "M_G2C8_M M_G2C8H1_M": [ [-0.22, 0.02] @@ -189,60 +189,60 @@ [-0.16, 0.01] ], "M_G2C10_M M_G2C10H1_M": [ - [-0.13, 0.01] + [-0.135, 0.01] ], "M_G2C11_M M_G2C11H1_M": [ - [-0.06, 0.01] + [-0.058, 0.01] ], "M_G2C12_M M_G2C12H1_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G2C12_M M_G2C12H2_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G2C13_M M_G2C13H1_M": [ - [-0.17, 0.02] + [-0.166, 0.02] ], "M_G2C13_M M_G2C13H2_M": [ - [-0.17, 0.02] + [-0.166, 0.02] ], "M_G2C14_M M_G2C14H1_M": [ - [-0.17, 0.02] + [-0.169, 0.02] ], "M_G2C14_M M_G2C14H2_M": [ - [-0.17, 0.02] + [-0.169, 0.02] ], "M_G2C15_M M_G2C15H1_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G2C15_M M_G2C15H2_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G2C16_M M_G2C16H1_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G2C16_M M_G2C16H2_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G2C17_M M_G2C17H1_M": [ - [-0.14, 0.01] + [-0.143, 0.01] ], "M_G2C17_M M_G2C17H2_M": [ - [-0.14, 0.01] + [-0.143, 0.01] ], "M_G2C18_M M_G2C18H1_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G2C18_M M_G2C18H2_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G2C19_M M_G2C19H1_M": [ - [-0.03, 0.01] + [-0.033, 0.01] ], "M_G2C19_M M_G2C19H2_M": [ - [-0.03, 0.01] + [-0.033, 0.01] ], "M_G2C19_M M_G2C19H3_M": [ - [-0.03, 0.01] + [-0.033, 0.01] ] } \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/README.yaml b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/README.yaml similarity index 82% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/README.yaml rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/README.yaml index b52c8682a..79f49a843 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/README.yaml +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/1/README.yaml @@ -1,4 +1,4 @@ -DOI: unpublished/nesterenkoPOPC +DOI: 10.1021/acs.jpcb.4c04719 TEMPERATURE: 298.0 MOLAR_FRACTIONS: POPC: 1 diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/POPC_Order_Parameters.dat new file mode 100644 index 000000000..b69108e58 --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/POPC_Order_Parameters.dat @@ -0,0 +1,98 @@ +#POPC T300K +# 0 = gamma = M_G3N6C ... +# 1 = beta = M_G3C5H ... +# 2 = alpha = M_G3C4H ... +# 3 = g3 = M_G3H ... +# 4 = g2 = M_G2H ... +# 5 = g1 = M_G1H ... +#label carbon hydrogen Order_Parameter_1 error +M_G3N6C3_M M_G3N6C3H1_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H1_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0.001 0.02 +M_G3C5_M M_G3C5H1_M -0.030 0.01 +M_G3C5_M M_G3C5H2_M -0.030 0.01 +M_G3C4_M M_G3C4H1_M 0.078 0.01 +M_G3C4_M M_G3C4H2_M 0.078 0.01 +M_G3_M M_G3H1_M -0.234 0.01 +M_G3_M M_G3H2_M -0.234 0.01 +M_G2_M M_G2H1_M -0.200 0.01 +M_G1_M M_G1H1_M -0.143 0.02 +M_G1_M M_G1H2_M 0.000 0.02 +#sn-1 = palmitoyl +M_G1C3_M M_G1C3H1_M -0.223 0.01 +M_G1C3_M M_G1C3H2_M -0.223 0.01 +M_G1C4_M M_G1C4H1_M -0.214 0.01 +M_G1C4_M M_G1C4H2_M -0.214 0.01 +# --- resolved from mess region [ +M_G1C5_M M_G1C5H1_M -0.232 0.02 +M_G1C5_M M_G1C5H2_M -0.232 0.02 +M_G1C6_M M_G1C6H1_M -0.237 0.02 +M_G1C6_M M_G1C6H2_M -0.237 0.02 +M_G1C7_M M_G1C7H1_M -0.246 0.02 +M_G1C7_M M_G1C7H2_M -0.246 0.02 +M_G1C8_M M_G1C8H1_M -0.240 0.02 +M_G1C8_M M_G1C8H2_M -0.240 0.02 +M_G1C9_M M_G1C9H1_M -0.231 0.02 +M_G1C9_M M_G1C9H2_M -0.231 0.02 +M_G1C10_M M_G1C10H1_M -0.226 0.02 +M_G1C10_M M_G1C10H2_M -0.226 0.02 +M_G1C11_M M_G1C11H1_M -0.200 0.02 +M_G1C11_M M_G1C11H2_M -0.200 0.02 +M_G1C12_M M_G1C12H1_M -0.195 0.02 +M_G1C12_M M_G1C12H2_M -0.195 0.02 +M_G1C13_M M_G1C13H1_M -0.158 0.02 +M_G1C13_M M_G1C13H2_M -0.158 0.02 +M_G1C14_M M_G1C14H1_M -0.146 0.02 +M_G1C14_M M_G1C14H2_M -0.146 0.02 +# --- ] +M_G1C15_M M_G1C15H1_M -0.129 0.01 +M_G1C15_M M_G1C15H2_M -0.129 0.01 +M_G1C16_M M_G1C16H1_M -0.092 0.01 +M_G1C16_M M_G1C16H2_M -0.092 0.01 +M_G1C17_M M_G1C17H1_M -0.027 0.01 +M_G1C17_M M_G1C17H2_M -0.027 0.01 +M_G1C17_M M_G1C17H3_M -0.027 0.01 +#sn-2 = oleoyl +M_G2C3_M M_G2C3H1_M -0.081 0.01 +M_G2C3_M M_G2C3H2_M -0.138 0.01 +M_G2C4_M M_G2C4H1_M -0.214 0.01 +M_G2C4_M M_G2C4H2_M -0.214 0.01 +# --- resolved from mess region [ +M_G2C5_M M_G2C5H1_M -0.214 0.02 +M_G2C5_M M_G2C5H2_M -0.214 0.02 +M_G2C6_M M_G2C6H1_M -0.232 0.02 +M_G2C6_M M_G2C6H2_M -0.232 0.02 +M_G2C7_M M_G2C7H1_M -0.206 0.02 +M_G2C7_M M_G2C7H2_M -0.206 0.02 +M_G2C8_M M_G2C8H1_M -0.200 0.02 +M_G2C8_M M_G2C8H2_M -0.200 0.02 +# --- ] +M_G2C9_M M_G2C9H1_M -0.149 0.01 +M_G2C9_M M_G2C9H2_M -0.149 0.01 +M_G2C10_M M_G2C10H1_M -0.126 0.01 +M_G2C11_M M_G2C11H1_M -0.047 0.01 +M_G2C12_M M_G2C12H1_M -0.089 0.01 +M_G2C12_M M_G2C12H2_M -0.089 0.01 +# --- resolved from mess region [ +M_G2C13_M M_G2C13H1_M -0.146 0.02 +M_G2C13_M M_G2C13H2_M -0.146 0.02 +M_G2C14_M M_G2C14H1_M -0.146 0.02 +M_G2C14_M M_G2C14H2_M -0.146 0.02 +M_G2C15_M M_G2C15H1_M -0.135 0.02 +M_G2C15_M M_G2C15H2_M -0.135 0.02 +M_G2C16_M M_G2C16H1_M -0.135 0.02 +M_G2C16_M M_G2C16H2_M -0.135 0.02 +# --- ] +M_G2C17_M M_G2C17H1_M -0.129 0.01 +M_G2C17_M M_G2C17H2_M -0.129 0.01 +M_G2C18_M M_G2C18H1_M -0.092 0.01 +M_G2C18_M M_G2C18H2_M -0.092 0.01 +M_G2C19_M M_G2C19H1_M -0.027 0.01 +M_G2C19_M M_G2C19H2_M -0.027 0.01 +M_G2C19_M M_G2C19H3_M -0.027 0.01 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/POPC_Order_Parameters.json b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/POPC_Order_Parameters.json similarity index 66% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/POPC_Order_Parameters.json rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/POPC_Order_Parameters.json index 7e99eb521..847e30f46 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/POPC_Order_Parameters.json +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/POPC_Order_Parameters.json @@ -1,30 +1,30 @@ { "M_G3N6C3_M M_G3N6C3H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3C5_M M_G3C5H1_M": [ [-0.03, 0.01] @@ -33,55 +33,55 @@ [-0.03, 0.01] ], "M_G3C4_M M_G3C4H1_M": [ - [0.08, 0.01] + [0.078, 0.01] ], "M_G3C4_M M_G3C4H2_M": [ - [0.08, 0.01] + [0.078, 0.01] ], "M_G3_M M_G3H1_M": [ - [-0.23, 0.01] + [-0.234, 0.01] ], "M_G3_M M_G3H2_M": [ - [-0.23, 0.01] + [-0.234, 0.01] ], "M_G2_M M_G2H1_M": [ [-0.2, 0.01] ], "M_G1_M M_G1H1_M": [ - [-0.14, 0.02] + [-0.143, 0.02] ], "M_G1_M M_G1H2_M": [ [0, 0.02] ], "M_G1C3_M M_G1C3H1_M": [ - [-0.22, 0.01] + [-0.223, 0.01] ], "M_G1C3_M M_G1C3H2_M": [ - [-0.22, 0.01] + [-0.223, 0.01] ], "M_G1C4_M M_G1C4H1_M": [ - [-0.21, 0.01] + [-0.214, 0.01] ], "M_G1C4_M M_G1C4H2_M": [ - [-0.21, 0.01] + [-0.214, 0.01] ], "M_G1C5_M M_G1C5H1_M": [ - [-0.23, 0.02] + [-0.232, 0.02] ], "M_G1C5_M M_G1C5H2_M": [ - [-0.23, 0.02] + [-0.232, 0.02] ], "M_G1C6_M M_G1C6H1_M": [ - [-0.24, 0.02] + [-0.237, 0.02] ], "M_G1C6_M M_G1C6H2_M": [ - [-0.24, 0.02] + [-0.237, 0.02] ], "M_G1C7_M M_G1C7H1_M": [ - [-0.25, 0.02] + [-0.246, 0.02] ], "M_G1C7_M M_G1C7H2_M": [ - [-0.25, 0.02] + [-0.246, 0.02] ], "M_G1C8_M M_G1C8H1_M": [ [-0.24, 0.02] @@ -90,16 +90,16 @@ [-0.24, 0.02] ], "M_G1C9_M M_G1C9H1_M": [ - [-0.24, 0.02] + [-0.231, 0.02] ], "M_G1C9_M M_G1C9H2_M": [ - [-0.24, 0.02] + [-0.231, 0.02] ], "M_G1C10_M M_G1C10H1_M": [ - [-0.23, 0.02] + [-0.226, 0.02] ], "M_G1C10_M M_G1C10H2_M": [ - [-0.23, 0.02] + [-0.226, 0.02] ], "M_G1C11_M M_G1C11H1_M": [ [-0.2, 0.02] @@ -108,73 +108,73 @@ [-0.2, 0.02] ], "M_G1C12_M M_G1C12H1_M": [ - [-0.19, 0.02] + [-0.195, 0.02] ], "M_G1C12_M M_G1C12H2_M": [ - [-0.19, 0.02] + [-0.195, 0.02] ], "M_G1C13_M M_G1C13H1_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G1C13_M M_G1C13H2_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G1C14_M M_G1C14H1_M": [ - [-0.15, 0.02] + [-0.146, 0.02] ], "M_G1C14_M M_G1C14H2_M": [ - [-0.15, 0.02] + [-0.146, 0.02] ], "M_G1C15_M M_G1C15H1_M": [ - [-0.13, 0.01] + [-0.129, 0.01] ], "M_G1C15_M M_G1C15H2_M": [ - [-0.13, 0.01] + [-0.129, 0.01] ], "M_G1C16_M M_G1C16H1_M": [ - [-0.09, 0.01] + [-0.092, 0.01] ], "M_G1C16_M M_G1C16H2_M": [ - [-0.09, 0.01] + [-0.092, 0.01] ], "M_G1C17_M M_G1C17H1_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ], "M_G1C17_M M_G1C17H2_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ], "M_G1C17_M M_G1C17H3_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ], "M_G2C3_M M_G2C3H1_M": [ - [-0.08, 0.01] + [-0.081, 0.01] ], "M_G2C3_M M_G2C3H2_M": [ - [-0.14, 0.01] + [-0.138, 0.01] ], "M_G2C4_M M_G2C4H1_M": [ - [-0.21, 0.01] + [-0.214, 0.01] ], "M_G2C4_M M_G2C4H2_M": [ - [-0.21, 0.01] + [-0.214, 0.01] ], "M_G2C5_M M_G2C5H1_M": [ - [-0.21, 0.02] + [-0.214, 0.02] ], "M_G2C5_M M_G2C5H2_M": [ - [-0.21, 0.02] + [-0.214, 0.02] ], "M_G2C6_M M_G2C6H1_M": [ - [-0.23, 0.02] + [-0.232, 0.02] ], "M_G2C6_M M_G2C6H2_M": [ - [-0.23, 0.02] + [-0.232, 0.02] ], "M_G2C7_M M_G2C7H1_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G2C7_M M_G2C7H2_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G2C8_M M_G2C8H1_M": [ [-0.2, 0.02] @@ -183,66 +183,66 @@ [-0.2, 0.02] ], "M_G2C9_M M_G2C9H1_M": [ - [-0.15, 0.01] + [-0.149, 0.01] ], "M_G2C9_M M_G2C9H2_M": [ - [-0.15, 0.01] + [-0.149, 0.01] ], "M_G2C10_M M_G2C10H1_M": [ - [-0.13, 0.01] + [-0.126, 0.01] ], "M_G2C11_M M_G2C11H1_M": [ - [-0.05, 0.01] + [-0.047, 0.01] ], "M_G2C12_M M_G2C12H1_M": [ - [-0.09, 0.01] + [-0.089, 0.01] ], "M_G2C12_M M_G2C12H2_M": [ - [-0.09, 0.01] + [-0.089, 0.01] ], "M_G2C13_M M_G2C13H1_M": [ - [-0.15, 0.02] + [-0.146, 0.02] ], "M_G2C13_M M_G2C13H2_M": [ - [-0.15, 0.02] + [-0.146, 0.02] ], "M_G2C14_M M_G2C14H1_M": [ - [-0.15, 0.02] + [-0.146, 0.02] ], "M_G2C14_M M_G2C14H2_M": [ - [-0.15, 0.02] + [-0.146, 0.02] ], "M_G2C15_M M_G2C15H1_M": [ - [-0.13, 0.02] + [-0.135, 0.02] ], "M_G2C15_M M_G2C15H2_M": [ - [-0.13, 0.02] + [-0.135, 0.02] ], "M_G2C16_M M_G2C16H1_M": [ - [-0.13, 0.02] + [-0.135, 0.02] ], "M_G2C16_M M_G2C16H2_M": [ - [-0.13, 0.02] + [-0.135, 0.02] ], "M_G2C17_M M_G2C17H1_M": [ - [-0.13, 0.01] + [-0.129, 0.01] ], "M_G2C17_M M_G2C17H2_M": [ - [-0.13, 0.01] + [-0.129, 0.01] ], "M_G2C18_M M_G2C18H1_M": [ - [-0.09, 0.01] + [-0.092, 0.01] ], "M_G2C18_M M_G2C18H2_M": [ - [-0.09, 0.01] + [-0.092, 0.01] ], "M_G2C19_M M_G2C19H1_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ], "M_G2C19_M M_G2C19H2_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ], "M_G2C19_M M_G2C19H3_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ] } \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/README.yaml b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/README.yaml similarity index 82% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/README.yaml rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/README.yaml index b33290ef0..4ed87c3fb 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/README.yaml +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/2/README.yaml @@ -1,4 +1,4 @@ -DOI: unpublished/nesterenkoPOPC +DOI: 10.1021/acs.jpcb.4c04719 TEMPERATURE: 298.0 MOLAR_FRACTIONS: POPC: 1 diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/POPC_Order_Parameters.dat new file mode 100644 index 000000000..d0e773db7 --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/POPC_Order_Parameters.dat @@ -0,0 +1,98 @@ +#POPC T300K +# 0 = gamma = M_G3N6C ... +# 1 = beta = M_G3C5H ... +# 2 = alpha = M_G3C4H ... +# 3 = g3 = M_G3H ... +# 4 = g2 = M_G2H ... +# 5 = g1 = M_G1H ... +#label carbon hydrogen Order_Parameter_1 error +M_G3N6C3_M M_G3N6C3H1_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H1_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0.001 0.02 +M_G3C5_M M_G3C5H1_M -0.030 0.01 +M_G3C5_M M_G3C5H2_M -0.030 0.01 +M_G3C4_M M_G3C4H1_M 0.067 0.01 +M_G3C4_M M_G3C4H2_M 0.067 0.01 +M_G3_M M_G3H1_M -0.229 0.01 +M_G3_M M_G3H2_M -0.229 0.01 +M_G2_M M_G2H1_M -0.200 0.01 +M_G1_M M_G1H1_M -0.155 0.02 +M_G1_M M_G1H2_M 0.000 0.02 +#sn-1 = palmitoyl +M_G1C3_M M_G1C3H1_M -0.209 0.01 +M_G1C3_M M_G1C3H2_M -0.209 0.01 +M_G1C4_M M_G1C4H1_M -0.197 0.01 +M_G1C4_M M_G1C4H2_M -0.197 0.01 +# --- resolved from mess region [ +M_G1C5_M M_G1C5H1_M -0.209 0.02 +M_G1C5_M M_G1C5H2_M -0.209 0.02 +M_G1C6_M M_G1C6H1_M -0.206 0.02 +M_G1C6_M M_G1C6H2_M -0.206 0.02 +M_G1C7_M M_G1C7H1_M -0.211 0.02 +M_G1C7_M M_G1C7H2_M -0.211 0.02 +M_G1C8_M M_G1C8H1_M -0.206 0.02 +M_G1C8_M M_G1C8H2_M -0.206 0.02 +M_G1C9_M M_G1C9H1_M -0.203 0.02 +M_G1C9_M M_G1C9H2_M -0.203 0.02 +M_G1C10_M M_G1C10H1_M -0.195 0.02 +M_G1C10_M M_G1C10H2_M -0.195 0.02 +M_G1C11_M M_G1C11H1_M -0.166 0.02 +M_G1C11_M M_G1C11H2_M -0.166 0.02 +M_G1C12_M M_G1C12H1_M -0.160 0.02 +M_G1C12_M M_G1C12H2_M -0.160 0.02 +M_G1C13_M M_G1C13H1_M -0.132 0.02 +M_G1C13_M M_G1C13H2_M -0.132 0.02 +M_G1C14_M M_G1C14H1_M -0.121 0.02 +M_G1C14_M M_G1C14H2_M -0.121 0.02 +# --- ] +M_G1C15_M M_G1C15H1_M -0.107 0.01 +M_G1C15_M M_G1C15H2_M -0.107 0.01 +M_G1C16_M M_G1C16H1_M -0.078 0.01 +M_G1C16_M M_G1C16H2_M -0.078 0.01 +M_G1C17_M M_G1C17H1_M -0.016 0.02 +M_G1C17_M M_G1C17H2_M -0.016 0.02 +M_G1C17_M M_G1C17H3_M -0.016 0.02 +#sn-2 = oleoyl +M_G2C3_M M_G2C3H1_M -0.081 0.01 +M_G2C3_M M_G2C3H2_M -0.129 0.01 +M_G2C4_M M_G2C4H1_M -0.197 0.01 +M_G2C4_M M_G2C4H2_M -0.197 0.01 +# --- resolved from mess region [ +M_G2C5_M M_G2C5H1_M -0.195 0.02 +M_G2C5_M M_G2C5H2_M -0.195 0.02 +M_G2C6_M M_G2C6H1_M -0.206 0.02 +M_G2C6_M M_G2C6H2_M -0.206 0.02 +M_G2C7_M M_G2C7H1_M -0.186 0.02 +M_G2C7_M M_G2C7H2_M -0.186 0.02 +M_G2C8_M M_G2C8H1_M -0.178 0.02 +M_G2C8_M M_G2C8H2_M -0.178 0.02 +# --- ] +M_G2C9_M M_G2C9H1_M -0.132 0.01 +M_G2C9_M M_G2C9H2_M -0.132 0.01 +M_G2C10_M M_G2C10H1_M -0.118 0.01 +M_G2C11_M M_G2C11H1_M -0.027 0.01 +M_G2C12_M M_G2C12H1_M -0.072 0.01 +M_G2C12_M M_G2C12H2_M -0.072 0.01 +# --- resolved from mess region [ +M_G2C13_M M_G2C13H1_M -0.118 0.02 +M_G2C13_M M_G2C13H2_M -0.118 0.02 +M_G2C14_M M_G2C14H1_M -0.121 0.02 +M_G2C14_M M_G2C14H2_M -0.121 0.02 +M_G2C15_M M_G2C15H1_M -0.112 0.02 +M_G2C15_M M_G2C15H2_M -0.112 0.02 +M_G2C16_M M_G2C16H1_M -0.112 0.02 +M_G2C16_M M_G2C16H2_M -0.112 0.02 +# --- ] +M_G2C17_M M_G2C17H1_M -0.107 0.01 +M_G2C17_M M_G2C17H2_M -0.107 0.01 +M_G2C18_M M_G2C18H1_M -0.078 0.01 +M_G2C18_M M_G2C18H2_M -0.078 0.01 +M_G2C19_M M_G2C19H1_M -0.016 0.02 +M_G2C19_M M_G2C19H2_M -0.016 0.02 +M_G2C19_M M_G2C19H3_M -0.016 0.02 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/POPC_Order_Parameters.json b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/POPC_Order_Parameters.json similarity index 64% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/POPC_Order_Parameters.json rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/POPC_Order_Parameters.json index d333a1a4a..ceef0e734 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/POPC_Order_Parameters.json +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/POPC_Order_Parameters.json @@ -1,30 +1,30 @@ { "M_G3N6C3_M M_G3N6C3H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3C5_M M_G3C5H1_M": [ [-0.03, 0.01] @@ -33,79 +33,79 @@ [-0.03, 0.01] ], "M_G3C4_M M_G3C4H1_M": [ - [0.07, 0.01] + [0.067, 0.01] ], "M_G3C4_M M_G3C4H2_M": [ - [0.07, 0.01] + [0.067, 0.01] ], "M_G3_M M_G3H1_M": [ - [-0.23, 0.01] + [-0.229, 0.01] ], "M_G3_M M_G3H2_M": [ - [-0.23, 0.01] + [-0.229, 0.01] ], "M_G2_M M_G2H1_M": [ [-0.2, 0.01] ], "M_G1_M M_G1H1_M": [ - [-0.15, 0.02] + [-0.155, 0.02] ], "M_G1_M M_G1H2_M": [ [0, 0.02] ], "M_G1C3_M M_G1C3H1_M": [ - [-0.21, 0.01] + [-0.209, 0.01] ], "M_G1C3_M M_G1C3H2_M": [ - [-0.21, 0.01] + [-0.209, 0.01] ], "M_G1C4_M M_G1C4H1_M": [ - [-0.2, 0.01] + [-0.197, 0.01] ], "M_G1C4_M M_G1C4H2_M": [ - [-0.2, 0.01] + [-0.197, 0.01] ], "M_G1C5_M M_G1C5H1_M": [ - [-0.21, 0.02] + [-0.209, 0.02] ], "M_G1C5_M M_G1C5H2_M": [ - [-0.21, 0.02] + [-0.209, 0.02] ], "M_G1C6_M M_G1C6H1_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G1C6_M M_G1C6H2_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G1C7_M M_G1C7H1_M": [ - [-0.21, 0.02] + [-0.211, 0.02] ], "M_G1C7_M M_G1C7H2_M": [ - [-0.21, 0.02] + [-0.211, 0.02] ], "M_G1C8_M M_G1C8H1_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G1C8_M M_G1C8H2_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G1C9_M M_G1C9H1_M": [ - [-0.2, 0.02] + [-0.203, 0.02] ], "M_G1C9_M M_G1C9H2_M": [ - [-0.2, 0.02] + [-0.203, 0.02] ], "M_G1C10_M M_G1C10H1_M": [ - [-0.19, 0.02] + [-0.195, 0.02] ], "M_G1C10_M M_G1C10H2_M": [ - [-0.19, 0.02] + [-0.195, 0.02] ], "M_G1C11_M M_G1C11H1_M": [ - [-0.18, 0.02] + [-0.166, 0.02] ], "M_G1C11_M M_G1C11H2_M": [ - [-0.18, 0.02] + [-0.166, 0.02] ], "M_G1C12_M M_G1C12H1_M": [ [-0.16, 0.02] @@ -114,135 +114,135 @@ [-0.16, 0.02] ], "M_G1C13_M M_G1C13H1_M": [ - [-0.13, 0.02] + [-0.132, 0.02] ], "M_G1C13_M M_G1C13H2_M": [ - [-0.13, 0.02] + [-0.132, 0.02] ], "M_G1C14_M M_G1C14H1_M": [ - [-0.12, 0.02] + [-0.121, 0.02] ], "M_G1C14_M M_G1C14H2_M": [ - [-0.12, 0.02] + [-0.121, 0.02] ], "M_G1C15_M M_G1C15H1_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G1C15_M M_G1C15H2_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G1C16_M M_G1C16H1_M": [ - [-0.08, 0.01] + [-0.078, 0.01] ], "M_G1C16_M M_G1C16H2_M": [ - [-0.08, 0.01] + [-0.078, 0.01] ], "M_G1C17_M M_G1C17H1_M": [ - [-0.02, 0.02] + [-0.016, 0.02] ], "M_G1C17_M M_G1C17H2_M": [ - [-0.02, 0.02] + [-0.016, 0.02] ], "M_G1C17_M M_G1C17H3_M": [ - [-0.02, 0.02] + [-0.016, 0.02] ], "M_G2C3_M M_G2C3H1_M": [ - [-0.08, 0.01] + [-0.081, 0.01] ], "M_G2C3_M M_G2C3H2_M": [ - [-0.13, 0.01] + [-0.129, 0.01] ], "M_G2C4_M M_G2C4H1_M": [ - [-0.2, 0.01] + [-0.197, 0.01] ], "M_G2C4_M M_G2C4H2_M": [ - [-0.2, 0.01] + [-0.197, 0.01] ], "M_G2C5_M M_G2C5H1_M": [ - [-0.19, 0.02] + [-0.195, 0.02] ], "M_G2C5_M M_G2C5H2_M": [ - [-0.19, 0.02] + [-0.195, 0.02] ], "M_G2C6_M M_G2C6H1_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G2C6_M M_G2C6H2_M": [ - [-0.21, 0.02] + [-0.206, 0.02] ], "M_G2C7_M M_G2C7H1_M": [ - [-0.19, 0.02] + [-0.186, 0.02] ], "M_G2C7_M M_G2C7H2_M": [ - [-0.19, 0.02] + [-0.186, 0.02] ], "M_G2C8_M M_G2C8H1_M": [ - [-0.18, 0.02] + [-0.178, 0.02] ], "M_G2C8_M M_G2C8H2_M": [ - [-0.18, 0.02] + [-0.178, 0.02] ], "M_G2C9_M M_G2C9H1_M": [ - [-0.13, 0.01] + [-0.132, 0.01] ], "M_G2C9_M M_G2C9H2_M": [ - [-0.13, 0.01] + [-0.132, 0.01] ], "M_G2C10_M M_G2C10H1_M": [ - [-0.12, 0.01] + [-0.118, 0.01] ], "M_G2C11_M M_G2C11H1_M": [ - [-0.03, 0.01] + [-0.027, 0.01] ], "M_G2C12_M M_G2C12H1_M": [ - [-0.07, 0.01] + [-0.072, 0.01] ], "M_G2C12_M M_G2C12H2_M": [ - [-0.07, 0.01] + [-0.072, 0.01] ], "M_G2C13_M M_G2C13H1_M": [ - [-0.12, 0.02] + [-0.118, 0.02] ], "M_G2C13_M M_G2C13H2_M": [ - [-0.12, 0.02] + [-0.118, 0.02] ], "M_G2C14_M M_G2C14H1_M": [ - [-0.12, 0.02] + [-0.121, 0.02] ], "M_G2C14_M M_G2C14H2_M": [ - [-0.12, 0.02] + [-0.121, 0.02] ], "M_G2C15_M M_G2C15H1_M": [ - [-0.11, 0.02] + [-0.112, 0.02] ], "M_G2C15_M M_G2C15H2_M": [ - [-0.11, 0.02] + [-0.112, 0.02] ], "M_G2C16_M M_G2C16H1_M": [ - [-0.11, 0.02] + [-0.112, 0.02] ], "M_G2C16_M M_G2C16H2_M": [ - [-0.11, 0.02] + [-0.112, 0.02] ], "M_G2C17_M M_G2C17H1_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G2C17_M M_G2C17H2_M": [ - [-0.11, 0.01] + [-0.107, 0.01] ], "M_G2C18_M M_G2C18H1_M": [ - [-0.08, 0.01] + [-0.078, 0.01] ], "M_G2C18_M M_G2C18H2_M": [ - [-0.08, 0.01] + [-0.078, 0.01] ], "M_G2C19_M M_G2C19H1_M": [ - [-0.02, 0.02] + [-0.016, 0.02] ], "M_G2C19_M M_G2C19H2_M": [ - [-0.02, 0.02] + [-0.016, 0.02] ], "M_G2C19_M M_G2C19H3_M": [ - [-0.02, 0.02] + [-0.016, 0.02] ] } \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/README.yaml b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/README.yaml similarity index 82% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/README.yaml rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/README.yaml index 53e2fd968..ce8df9085 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/README.yaml +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/3/README.yaml @@ -1,4 +1,4 @@ -DOI: unpublished/nesterenkoPOPC +DOI: 10.1021/acs.jpcb.4c04719 TEMPERATURE: 298.0 MOLAR_FRACTIONS: POPC: 1 diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/POPC_Order_Parameters.dat new file mode 100644 index 000000000..b640f9fb5 --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/POPC_Order_Parameters.dat @@ -0,0 +1,98 @@ +#POPC T300K +# 0 = gamma = M_G3N6C ... +# 1 = beta = M_G3C5H ... +# 2 = alpha = M_G3C4H ... +# 3 = g3 = M_G3H ... +# 4 = g2 = M_G2H ... +# 5 = g1 = M_G1H ... +#label carbon hydrogen Order_Parameter_1 error +M_G3N6C3_M M_G3N6C3H1_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H1_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0.001 0.02 +M_G3C5_M M_G3C5H1_M -0.038 0.01 +M_G3C5_M M_G3C5H2_M -0.038 0.01 +M_G3C4_M M_G3C4H1_M 0.047 0.01 +M_G3C4_M M_G3C4H2_M 0.047 0.01 +M_G3_M M_G3H1_M -0.206 0.01 +M_G3_M M_G3H2_M -0.206 0.01 +M_G2_M M_G2H1_M -0.197 0.01 +M_G1_M M_G1H1_M -0.135 0.02 +M_G1_M M_G1H2_M 0.000 0.02 +#sn-1 = palmitoyl +M_G1C3_M M_G1C3H1_M -0.197 0.01 +M_G1C3_M M_G1C3H2_M -0.197 0.01 +M_G1C4_M M_G1C4H1_M -0.172 0.01 +M_G1C4_M M_G1C4H2_M -0.172 0.01 +# --- resolved from mess region [ +M_G1C5_M M_G1C5H1_M -0.163 0.02 +M_G1C5_M M_G1C5H2_M -0.163 0.02 +M_G1C6_M M_G1C6H1_M -0.183 0.02 +M_G1C6_M M_G1C6H2_M -0.183 0.02 +M_G1C7_M M_G1C7H1_M -0.189 0.02 +M_G1C7_M M_G1C7H2_M -0.189 0.02 +M_G1C8_M M_G1C8H1_M -0.180 0.02 +M_G1C8_M M_G1C8H2_M -0.180 0.02 +M_G1C9_M M_G1C9H1_M -0.166 0.02 +M_G1C9_M M_G1C9H2_M -0.166 0.02 +M_G1C10_M M_G1C10H1_M -0.158 0.02 +M_G1C10_M M_G1C10H2_M -0.158 0.02 +M_G1C11_M M_G1C11H1_M -0.135 0.02 +M_G1C11_M M_G1C11H2_M -0.135 0.02 +M_G1C12_M M_G1C12H1_M -0.132 0.02 +M_G1C12_M M_G1C12H2_M -0.132 0.02 +M_G1C13_M M_G1C13H1_M -0.107 0.02 +M_G1C13_M M_G1C13H2_M -0.107 0.02 +M_G1C14_M M_G1C14H1_M -0.089 0.02 +M_G1C14_M M_G1C14H2_M -0.089 0.02 +# --- ] +M_G1C15_M M_G1C15H1_M -0.084 0.01 +M_G1C15_M M_G1C15H2_M -0.084 0.01 +M_G1C16_M M_G1C16H1_M -0.058 0.01 +M_G1C16_M M_G1C16H2_M -0.058 0.01 +M_G1C17_M M_G1C17H1_M -0.013 0.02 +M_G1C17_M M_G1C17H2_M -0.013 0.02 +M_G1C17_M M_G1C17H3_M -0.013 0.02 +#sn-2 = oleoyl +M_G2C3_M M_G2C3H1_M -0.072 0.01 +M_G2C3_M M_G2C3H2_M -0.118 0.01 +M_G2C4_M M_G2C4H1_M -0.172 0.01 +M_G2C4_M M_G2C4H2_M -0.172 0.01 +# --- resolved from mess region [ +M_G2C5_M M_G2C5H1_M -0.169 0.02 +M_G2C5_M M_G2C5H2_M -0.169 0.02 +M_G2C6_M M_G2C6H1_M -0.172 0.02 +M_G2C6_M M_G2C6H2_M -0.172 0.02 +M_G2C7_M M_G2C7H1_M -0.155 0.02 +M_G2C7_M M_G2C7H2_M -0.155 0.02 +M_G2C8_M M_G2C8H1_M -0.141 0.02 +M_G2C8_M M_G2C8H2_M -0.141 0.02 +# --- ] +M_G2C9_M M_G2C9H1_M -0.109 0.01 +M_G2C9_M M_G2C9H2_M -0.109 0.01 +M_G2C10_M M_G2C10H1_M -0.101 0.01 +M_G2C11_M M_G2C11H1_M -0.018 0.01 +M_G2C12_M M_G2C12H1_M -0.050 0.01 +M_G2C12_M M_G2C12H2_M -0.050 0.01 +# --- resolved from mess region [ +M_G2C13_M M_G2C13H1_M -0.089 0.02 +M_G2C13_M M_G2C13H2_M -0.089 0.02 +M_G2C14_M M_G2C14H1_M -0.089 0.02 +M_G2C14_M M_G2C14H2_M -0.089 0.02 +M_G2C15_M M_G2C15H1_M -0.084 0.02 +M_G2C15_M M_G2C15H2_M -0.084 0.02 +M_G2C16_M M_G2C16H1_M -0.084 0.02 +M_G2C16_M M_G2C16H2_M -0.084 0.02 +# --- ] +M_G2C17_M M_G2C17H1_M -0.084 0.01 +M_G2C17_M M_G2C17H2_M -0.084 0.01 +M_G2C18_M M_G2C18H1_M -0.058 0.01 +M_G2C18_M M_G2C18H2_M -0.058 0.01 +M_G2C19_M M_G2C19H1_M -0.013 0.02 +M_G2C19_M M_G2C19H2_M -0.013 0.02 +M_G2C19_M M_G2C19H3_M -0.013 0.02 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/POPC_Order_Parameters.json b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/POPC_Order_Parameters.json similarity index 64% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/POPC_Order_Parameters.json rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/POPC_Order_Parameters.json index 66feedcce..6d932c7e5 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/POPC_Order_Parameters.json +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/POPC_Order_Parameters.json @@ -1,87 +1,87 @@ { "M_G3N6C3_M M_G3N6C3H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C3_M M_G3N6C3H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C2_M M_G3N6C2H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H1_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H2_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3N6C1_M M_G3N6C1H3_M": [ - [0, 0.02] + [0.001, 0.02] ], "M_G3C5_M M_G3C5H1_M": [ - [-0.04, 0.01] + [-0.038, 0.01] ], "M_G3C5_M M_G3C5H2_M": [ - [-0.04, 0.01] + [-0.038, 0.01] ], "M_G3C4_M M_G3C4H1_M": [ - [0.05, 0.01] + [0.047, 0.01] ], "M_G3C4_M M_G3C4H2_M": [ - [0.05, 0.01] + [0.047, 0.01] ], "M_G3_M M_G3H1_M": [ - [-0.21, 0.01] + [-0.206, 0.01] ], "M_G3_M M_G3H2_M": [ - [-0.21, 0.01] + [-0.206, 0.01] ], "M_G2_M M_G2H1_M": [ - [-0.19, 0.01] + [-0.197, 0.01] ], "M_G1_M M_G1H1_M": [ - [-0.14, 0.02] + [-0.135, 0.02] ], "M_G1_M M_G1H2_M": [ [0, 0.02] ], "M_G1C3_M M_G1C3H1_M": [ - [-0.19, 0.01] + [-0.197, 0.01] ], "M_G1C3_M M_G1C3H2_M": [ - [-0.19, 0.01] + [-0.197, 0.01] ], "M_G1C4_M M_G1C4H1_M": [ - [-0.17, 0.01] + [-0.172, 0.01] ], "M_G1C4_M M_G1C4H2_M": [ - [-0.17, 0.01] + [-0.172, 0.01] ], "M_G1C5_M M_G1C5H1_M": [ - [-0.16, 0.02] + [-0.163, 0.02] ], "M_G1C5_M M_G1C5H2_M": [ - [-0.16, 0.02] + [-0.163, 0.02] ], "M_G1C6_M M_G1C6H1_M": [ - [-0.18, 0.02] + [-0.183, 0.02] ], "M_G1C6_M M_G1C6H2_M": [ - [-0.18, 0.02] + [-0.183, 0.02] ], "M_G1C7_M M_G1C7H1_M": [ - [-0.19, 0.02] + [-0.189, 0.02] ], "M_G1C7_M M_G1C7H2_M": [ - [-0.19, 0.02] + [-0.189, 0.02] ], "M_G1C8_M M_G1C8H1_M": [ [-0.18, 0.02] @@ -90,109 +90,109 @@ [-0.18, 0.02] ], "M_G1C9_M M_G1C9H1_M": [ - [-0.17, 0.02] + [-0.166, 0.02] ], "M_G1C9_M M_G1C9H2_M": [ - [-0.17, 0.02] + [-0.166, 0.02] ], "M_G1C10_M M_G1C10H1_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G1C10_M M_G1C10H2_M": [ - [-0.16, 0.02] + [-0.158, 0.02] ], "M_G1C11_M M_G1C11H1_M": [ - [-0.14, 0.02] + [-0.135, 0.02] ], "M_G1C11_M M_G1C11H2_M": [ - [-0.14, 0.02] + [-0.135, 0.02] ], "M_G1C12_M M_G1C12H1_M": [ - [-0.13, 0.02] + [-0.132, 0.02] ], "M_G1C12_M M_G1C12H2_M": [ - [-0.13, 0.02] + [-0.132, 0.02] ], "M_G1C13_M M_G1C13H1_M": [ - [-0.11, 0.02] + [-0.107, 0.02] ], "M_G1C13_M M_G1C13H2_M": [ - [-0.11, 0.02] + [-0.107, 0.02] ], "M_G1C14_M M_G1C14H1_M": [ - [-0.09, 0.02] + [-0.089, 0.02] ], "M_G1C14_M M_G1C14H2_M": [ - [-0.09, 0.02] + [-0.089, 0.02] ], "M_G1C15_M M_G1C15H1_M": [ - [-0.08, 0.01] + [-0.084, 0.01] ], "M_G1C15_M M_G1C15H2_M": [ - [-0.08, 0.01] + [-0.084, 0.01] ], "M_G1C16_M M_G1C16H1_M": [ - [-0.06, 0.01] + [-0.058, 0.01] ], "M_G1C16_M M_G1C16H2_M": [ - [-0.06, 0.01] + [-0.058, 0.01] ], "M_G1C17_M M_G1C17H1_M": [ - [-0.02, 0.02] + [-0.013, 0.02] ], "M_G1C17_M M_G1C17H2_M": [ - [-0.02, 0.02] + [-0.013, 0.02] ], "M_G1C17_M M_G1C17H3_M": [ - [-0.02, 0.02] + [-0.013, 0.02] ], "M_G2C3_M M_G2C3H1_M": [ - [-0.07, 0.01] + [-0.072, 0.01] ], "M_G2C3_M M_G2C3H2_M": [ - [-0.12, 0.01] + [-0.118, 0.01] ], "M_G2C4_M M_G2C4H1_M": [ - [-0.17, 0.01] + [-0.172, 0.01] ], "M_G2C4_M M_G2C4H2_M": [ - [-0.17, 0.01] + [-0.172, 0.01] ], "M_G2C5_M M_G2C5H1_M": [ - [-0.17, 0.02] + [-0.169, 0.02] ], "M_G2C5_M M_G2C5H2_M": [ - [-0.17, 0.02] + [-0.169, 0.02] ], "M_G2C6_M M_G2C6H1_M": [ - [-0.17, 0.02] + [-0.172, 0.02] ], "M_G2C6_M M_G2C6H2_M": [ - [-0.17, 0.02] + [-0.172, 0.02] ], "M_G2C7_M M_G2C7H1_M": [ - [-0.15, 0.02] + [-0.155, 0.02] ], "M_G2C7_M M_G2C7H2_M": [ - [-0.15, 0.02] + [-0.155, 0.02] ], "M_G2C8_M M_G2C8H1_M": [ - [-0.14, 0.02] + [-0.141, 0.02] ], "M_G2C8_M M_G2C8H2_M": [ - [-0.14, 0.02] + [-0.141, 0.02] ], "M_G2C9_M M_G2C9H1_M": [ - [-0.11, 0.01] + [-0.109, 0.01] ], "M_G2C9_M M_G2C9H2_M": [ - [-0.11, 0.01] + [-0.109, 0.01] ], "M_G2C10_M M_G2C10H1_M": [ - [-0.1, 0.01] + [-0.101, 0.01] ], "M_G2C11_M M_G2C11H1_M": [ - [-0.02, 0.01] + [-0.018, 0.01] ], "M_G2C12_M M_G2C12H1_M": [ [-0.05, 0.01] @@ -201,48 +201,48 @@ [-0.05, 0.01] ], "M_G2C13_M M_G2C13H1_M": [ - [-0.09, 0.02] + [-0.089, 0.02] ], "M_G2C13_M M_G2C13H2_M": [ - [-0.09, 0.02] + [-0.089, 0.02] ], "M_G2C14_M M_G2C14H1_M": [ - [-0.09, 0.02] + [-0.089, 0.02] ], "M_G2C14_M M_G2C14H2_M": [ - [-0.09, 0.02] + [-0.089, 0.02] ], "M_G2C15_M M_G2C15H1_M": [ - [-0.08, 0.02] + [-0.084, 0.02] ], "M_G2C15_M M_G2C15H2_M": [ - [-0.08, 0.02] + [-0.084, 0.02] ], "M_G2C16_M M_G2C16H1_M": [ - [-0.08, 0.02] + [-0.084, 0.02] ], "M_G2C16_M M_G2C16H2_M": [ - [-0.08, 0.02] + [-0.084, 0.02] ], "M_G2C17_M M_G2C17H1_M": [ - [-0.08, 0.01] + [-0.084, 0.01] ], "M_G2C17_M M_G2C17H2_M": [ - [-0.08, 0.01] + [-0.084, 0.01] ], "M_G2C18_M M_G2C18H1_M": [ - [-0.06, 0.01] + [-0.058, 0.01] ], "M_G2C18_M M_G2C18H2_M": [ - [-0.06, 0.01] + [-0.058, 0.01] ], "M_G2C19_M M_G2C19H1_M": [ - [-0.02, 0.02] + [-0.013, 0.02] ], "M_G2C19_M M_G2C19H2_M": [ - [-0.02, 0.02] + [-0.013, 0.02] ], "M_G2C19_M M_G2C19H3_M": [ - [-0.02, 0.02] + [-0.013, 0.02] ] } \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/README.yaml b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/README.yaml similarity index 83% rename from Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/README.yaml rename to Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/README.yaml index d9290223f..d75a94f80 100644 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/README.yaml +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/4/README.yaml @@ -1,4 +1,4 @@ -DOI: unpublished/nesterenkoPOPC +DOI: 10.1021/acs.jpcb.4c04719 TEMPERATURE: 298.0 MOLAR_FRACTIONS: POPC: 1 diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/POPC_Order_Parameters.dat new file mode 100644 index 000000000..cb8801721 --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/POPC_Order_Parameters.dat @@ -0,0 +1,98 @@ +#POPC T300K +# 0 = gamma = M_G3N6C ... +# 1 = beta = M_G3C5H ... +# 2 = alpha = M_G3C4H ... +# 3 = g3 = M_G3H ... +# 4 = g2 = M_G2H ... +# 5 = g1 = M_G1H ... +#label carbon hydrogen Order_Parameter_1 error +M_G3N6C3_M M_G3N6C3H1_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0.001 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0.001 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H1_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0.001 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0.001 0.02 +M_G3C5_M M_G3C5H1_M -0.038 0.01 +M_G3C5_M M_G3C5H2_M -0.038 0.01 +M_G3C4_M M_G3C4H1_M 0.055 0.01 +M_G3C4_M M_G3C4H2_M 0.055 0.01 +M_G3_M M_G3H1_M -0.223 0.01 +M_G3_M M_G3H2_M -0.223 0.01 +M_G2_M M_G2H1_M -0.200 0.01 +M_G1_M M_G1H1_M -0.143 0.02 +M_G1_M M_G1H2_M 0.000 0.02 +#sn-1 = palmitoyl +M_G1C3_M M_G1C3H1_M -0.197 0.01 +M_G1C3_M M_G1C3H2_M -0.197 0.01 +M_G1C4_M M_G1C4H1_M -0.178 0.01 +M_G1C4_M M_G1C4H2_M -0.178 0.01 +# --- resolved from mess regXXn [ +M_G1C5_M M_G1C5H1_M -0.195 0.02 +M_G1C5_M M_G1C5H2_M -0.195 0.02 +M_G1C6_M M_G1C6H1_M -0.183 0.02 +M_G1C6_M M_G1C6H2_M -0.183 0.02 +M_G1C7_M M_G1C7H1_M -0.195 0.02 +M_G1C7_M M_G1C7H2_M -0.195 0.02 +M_G1C8_M M_G1C8H1_M -0.183 0.02 +M_G1C8_M M_G1C8H2_M -0.183 0.02 +M_G1C9_M M_G1C9H1_M -0.178 0.02 +M_G1C9_M M_G1C9H2_M -0.178 0.02 +M_G1C10_M M_G1C10H1_M -0.172 0.02 +M_G1C10_M M_G1C10H2_M -0.172 0.02 +M_G1C11_M M_G1C11H1_M -0.149 0.02 +M_G1C11_M M_G1C11H2_M -0.149 0.02 +M_G1C12_M M_G1C12H1_M -0.138 0.02 +M_G1C12_M M_G1C12H2_M -0.138 0.02 +M_G1C13_M M_G1C13H1_M -0.118 0.02 +M_G1C13_M M_G1C13H2_M -0.118 0.02 +M_G1C14_M M_G1C14H1_M -0.104 0.02 +M_G1C14_M M_G1C14H2_M -0.104 0.02 +# --- ] +M_G1C15_M M_G1C15H1_M -0.089 0.01 +M_G1C15_M M_G1C15H2_M -0.089 0.01 +M_G1C16_M M_G1C16H1_M -0.067 0.01 +M_G1C16_M M_G1C16H2_M -0.067 0.01 +M_G1C17_M M_G1C17H1_M -0.013 0.02 +M_G1C17_M M_G1C17H2_M -0.013 0.02 +M_G1C17_M M_G1C17H3_M -0.013 0.02 +#sn-2 = oleoyl +M_G2C3_M M_G2C3H1_M -0.075 0.01 +M_G2C3_M M_G2C3H2_M -0.124 0.01 +M_G2C4_M M_G2C4H1_M -0.178 0.01 +M_G2C4_M M_G2C4H2_M -0.178 0.01 +# --- resolved from mess regXXn [ +M_G2C5_M M_G2C5H1_M -0.180 0.02 +M_G2C5_M M_G2C5H2_M -0.180 0.02 +M_G2C6_M M_G2C6H1_M -0.189 0.02 +M_G2C6_M M_G2C6H2_M -0.189 0.02 +M_G2C7_M M_G2C7H1_M -0.166 0.02 +M_G2C7_M M_G2C7H2_M -0.166 0.02 +M_G2C8_M M_G2C8H1_M -0.155 0.02 +M_G2C8_M M_G2C8H2_M -0.155 0.02 +# --- ] +M_G2C9_M M_G2C9H1_M -0.118 0.01 +M_G2C9_M M_G2C9H2_M -0.118 0.01 +M_G2C10_M M_G2C10H1_M -0.104 0.01 +M_G2C11_M M_G2C11H1_M -0.023 0.01 +M_G2C12_M M_G2C12H1_M -0.058 0.01 +M_G2C12_M M_G2C12H2_M -0.058 0.01 +# --- resolved from mess regXXn [ +M_G2C13_M M_G2C13H1_M -0.098 0.02 +M_G2C13_M M_G2C13H2_M -0.098 0.02 +M_G2C14_M M_G2C14H1_M -0.104 0.02 +M_G2C14_M M_G2C14H2_M -0.104 0.02 +M_G2C15_M M_G2C15H1_M -0.095 0.02 +M_G2C15_M M_G2C15H2_M -0.095 0.02 +M_G2C16_M M_G2C16H1_M -0.095 0.02 +M_G2C16_M M_G2C16H2_M -0.095 0.02 +# --- ] +M_G2C17_M M_G2C17H1_M -0.089 0.01 +M_G2C17_M M_G2C17H2_M -0.089 0.01 +M_G2C18_M M_G2C18H1_M -0.067 0.01 +M_G2C18_M M_G2C18H2_M -0.067 0.01 +M_G2C19_M M_G2C19H1_M -0.013 0.02 +M_G2C19_M M_G2C19H2_M -0.013 0.02 +M_G2C19_M M_G2C19H3_M -0.013 0.02 diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/POPC_Order_Parameters.json b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/POPC_Order_Parameters.json new file mode 100644 index 000000000..a50ee0f89 --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/POPC_Order_Parameters.json @@ -0,0 +1,248 @@ +{ + "M_G3N6C3_M M_G3N6C3H1_M": [ + [0.001, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H2_M": [ + [0.001, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H3_M": [ + [0.001, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H1_M": [ + [0.001, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H2_M": [ + [0.001, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H3_M": [ + [0.001, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H1_M": [ + [0.001, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H2_M": [ + [0.001, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H3_M": [ + [0.001, 0.02] + ], + "M_G3C5_M M_G3C5H1_M": [ + [-0.038, 0.01] + ], + "M_G3C5_M M_G3C5H2_M": [ + [-0.038, 0.01] + ], + "M_G3C4_M M_G3C4H1_M": [ + [0.055, 0.01] + ], + "M_G3C4_M M_G3C4H2_M": [ + [0.055, 0.01] + ], + "M_G3_M M_G3H1_M": [ + [-0.223, 0.01] + ], + "M_G3_M M_G3H2_M": [ + [-0.223, 0.01] + ], + "M_G2_M M_G2H1_M": [ + [-0.2, 0.01] + ], + "M_G1_M M_G1H1_M": [ + [-0.143, 0.02] + ], + "M_G1_M M_G1H2_M": [ + [0, 0.02] + ], + "M_G1C3_M M_G1C3H1_M": [ + [-0.197, 0.01] + ], + "M_G1C3_M M_G1C3H2_M": [ + [-0.197, 0.01] + ], + "M_G1C4_M M_G1C4H1_M": [ + [-0.178, 0.01] + ], + "M_G1C4_M M_G1C4H2_M": [ + [-0.178, 0.01] + ], + "M_G1C5_M M_G1C5H1_M": [ + [-0.195, 0.02] + ], + "M_G1C5_M M_G1C5H2_M": [ + [-0.195, 0.02] + ], + "M_G1C6_M M_G1C6H1_M": [ + [-0.183, 0.02] + ], + "M_G1C6_M M_G1C6H2_M": [ + [-0.183, 0.02] + ], + "M_G1C7_M M_G1C7H1_M": [ + [-0.195, 0.02] + ], + "M_G1C7_M M_G1C7H2_M": [ + [-0.195, 0.02] + ], + "M_G1C8_M M_G1C8H1_M": [ + [-0.183, 0.02] + ], + "M_G1C8_M M_G1C8H2_M": [ + [-0.183, 0.02] + ], + "M_G1C9_M M_G1C9H1_M": [ + [-0.178, 0.02] + ], + "M_G1C9_M M_G1C9H2_M": [ + [-0.178, 0.02] + ], + "M_G1C10_M M_G1C10H1_M": [ + [-0.172, 0.02] + ], + "M_G1C10_M M_G1C10H2_M": [ + [-0.172, 0.02] + ], + "M_G1C11_M M_G1C11H1_M": [ + [-0.149, 0.02] + ], + "M_G1C11_M M_G1C11H2_M": [ + [-0.149, 0.02] + ], + "M_G1C12_M M_G1C12H1_M": [ + [-0.138, 0.02] + ], + "M_G1C12_M M_G1C12H2_M": [ + [-0.138, 0.02] + ], + "M_G1C13_M M_G1C13H1_M": [ + [-0.118, 0.02] + ], + "M_G1C13_M M_G1C13H2_M": [ + [-0.118, 0.02] + ], + "M_G1C14_M M_G1C14H1_M": [ + [-0.104, 0.02] + ], + "M_G1C14_M M_G1C14H2_M": [ + [-0.104, 0.02] + ], + "M_G1C15_M M_G1C15H1_M": [ + [-0.089, 0.01] + ], + "M_G1C15_M M_G1C15H2_M": [ + [-0.089, 0.01] + ], + "M_G1C16_M M_G1C16H1_M": [ + [-0.067, 0.01] + ], + "M_G1C16_M M_G1C16H2_M": [ + [-0.067, 0.01] + ], + "M_G1C17_M M_G1C17H1_M": [ + [-0.013, 0.02] + ], + "M_G1C17_M M_G1C17H2_M": [ + [-0.013, 0.02] + ], + "M_G1C17_M M_G1C17H3_M": [ + [-0.013, 0.02] + ], + "M_G2C3_M M_G2C3H1_M": [ + [-0.075, 0.01] + ], + "M_G2C3_M M_G2C3H2_M": [ + [-0.124, 0.01] + ], + "M_G2C4_M M_G2C4H1_M": [ + [-0.178, 0.01] + ], + "M_G2C4_M M_G2C4H2_M": [ + [-0.178, 0.01] + ], + "M_G2C5_M M_G2C5H1_M": [ + [-0.18, 0.02] + ], + "M_G2C5_M M_G2C5H2_M": [ + [-0.18, 0.02] + ], + "M_G2C6_M M_G2C6H1_M": [ + [-0.189, 0.02] + ], + "M_G2C6_M M_G2C6H2_M": [ + [-0.189, 0.02] + ], + "M_G2C7_M M_G2C7H1_M": [ + [-0.166, 0.02] + ], + "M_G2C7_M M_G2C7H2_M": [ + [-0.166, 0.02] + ], + "M_G2C8_M M_G2C8H1_M": [ + [-0.155, 0.02] + ], + "M_G2C8_M M_G2C8H2_M": [ + [-0.155, 0.02] + ], + "M_G2C9_M M_G2C9H1_M": [ + [-0.118, 0.01] + ], + "M_G2C9_M M_G2C9H2_M": [ + [-0.118, 0.01] + ], + "M_G2C10_M M_G2C10H1_M": [ + [-0.104, 0.01] + ], + "M_G2C11_M M_G2C11H1_M": [ + [-0.023, 0.01] + ], + "M_G2C12_M M_G2C12H1_M": [ + [-0.058, 0.01] + ], + "M_G2C12_M M_G2C12H2_M": [ + [-0.058, 0.01] + ], + "M_G2C13_M M_G2C13H1_M": [ + [-0.098, 0.02] + ], + "M_G2C13_M M_G2C13H2_M": [ + [-0.098, 0.02] + ], + "M_G2C14_M M_G2C14H1_M": [ + [-0.104, 0.02] + ], + "M_G2C14_M M_G2C14H2_M": [ + [-0.104, 0.02] + ], + "M_G2C15_M M_G2C15H1_M": [ + [-0.095, 0.02] + ], + "M_G2C15_M M_G2C15H2_M": [ + [-0.095, 0.02] + ], + "M_G2C16_M M_G2C16H1_M": [ + [-0.095, 0.02] + ], + "M_G2C16_M M_G2C16H2_M": [ + [-0.095, 0.02] + ], + "M_G2C17_M M_G2C17H1_M": [ + [-0.089, 0.01] + ], + "M_G2C17_M M_G2C17H2_M": [ + [-0.089, 0.01] + ], + "M_G2C18_M M_G2C18H1_M": [ + [-0.067, 0.01] + ], + "M_G2C18_M M_G2C18H2_M": [ + [-0.067, 0.01] + ], + "M_G2C19_M M_G2C19H1_M": [ + [-0.013, 0.02] + ], + "M_G2C19_M M_G2C19H2_M": [ + [-0.013, 0.02] + ], + "M_G2C19_M M_G2C19H3_M": [ + [-0.013, 0.02] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/README.yaml b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/README.yaml new file mode 100644 index 000000000..144b5acaf --- /dev/null +++ b/Data/experiments/OrderParameters/10.1021/acs.jpcb.4c04719/5/README.yaml @@ -0,0 +1,11 @@ +DOI: 10.1021/acs.jpcb.4c04719 +TEMPERATURE: 298.0 +MOLAR_FRACTIONS: + POPC: 1 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 3.0 +COUNTER_IONS: diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/README.yaml" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/README.yaml" new file mode 100644 index 000000000..6ac7c56eb --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/README.yaml" @@ -0,0 +1,14 @@ +DOI: unpublished/hoerstelCL +TEMPERATURE: 300.5 +MOLAR_FRACTIONS: + TOCL: 1 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 'full hydration' +COUNTER_IONS: + SOD: TOCL +# TOCL/Na+ extracted from liposomes in sodium-boric buffer with Folch method +# resulting ammount is 24 water per phosphate which we consider a good hydration. diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/TOCL_Order_Parameters.dat" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/TOCL_Order_Parameters.dat" new file mode 100644 index 000000000..bc8c25dec --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/TOCL_Order_Parameters.dat" @@ -0,0 +1,161 @@ +# TOCL +# g13 = M_G01 / G03 +# g2 = M_G02 +# g1s = M_G11 / G21 +# g2s = M_G +# g3s = M_ +#label carbon hydrogen Order_Parameter_1 error +#Atom Atom Average OP OP stem +M_G01_M M_G01H1_M +0.115 0.01 +M_G01_M M_G01H2_M +0.115 0.01 +M_G02_M M_G02H1_M +0.126 0.01 +M_G03_M M_G03H1_M +0.115 0.01 +M_G03_M M_G03H2_M +0.115 0.01 +# side1 +M_G13_M M_G13H1_M -0.175 0.01 +M_G13_M M_G13H2_M -0.115 0.01 +M_G12_M M_G12H1_M -0.160 0.01 +M_G11_M M_G11H1_M 0 0.03 +M_G11_M M_G11H2_M -0.129 0.01 +# side2 +M_G23_M M_G23H1_M -0.175 0.01 +M_G23_M M_G23H2_M -0.115 0.01 +M_G22_M M_G22H1_M -0.160 0.01 +M_G21_M M_G21H1_M 0 0.03 +M_G21_M M_G21H2_M -0.129 0.01 +# O chain (sn-2) +M_G22C3_M M_G22C3H1_M -0.080 0.01 +M_G22C3_M M_G22C3H2_M -0.116 0.01 +M_G22C4_M M_G22C4H1_M -0.175 0.01 +M_G22C4_M M_G22C4H2_M -0.175 0.01 +M_G22C5_M M_G22C5H1_M -0.176 0.01 +M_G22C5_M M_G22C5H2_M -0.176 0.01 +M_G22C6_M M_G22C6H1_M -0.187 0.01 +M_G22C6_M M_G22C6H2_M -0.187 0.01 +M_G22C7_M M_G22C7H1_M -0.168 0.01 +M_G22C7_M M_G22C7H2_M -0.168 0.01 +M_G22C8_M M_G22C8H1_M -0.165 0.01 +M_G22C8_M M_G22C8H2_M -0.165 0.01 +M_G22C9_M M_G22C9H1_M -0.121 0.01 +M_G22C9_M M_G22C9H2_M -0.121 0.01 +M_G22C10_M M_G22C10H1_M -0.112 0.01 +M_G22C11_M M_G22C11H1_M -0.030 0.01 +M_G22C12_M M_G22C12H1_M -0.050 0.01 +M_G22C12_M M_G22C12H2_M -0.050 0.01 +M_G22C13_M M_G22C13H1_M -0.080 0.01 +M_G22C13_M M_G22C13H2_M -0.080 0.01 +M_G22C14_M M_G22C14H1_M -0.077 0.01 +M_G22C14_M M_G22C14H2_M -0.077 0.01 +M_G22C15_M M_G22C15H1_M -0.071 0.01 +M_G22C15_M M_G22C15H2_M -0.071 0.01 +M_G22C16_M M_G22C16H1_M -0.070 0.01 +M_G22C16_M M_G22C16H2_M -0.070 0.01 +M_G22C17_M M_G22C17H1_M -0.055 0.01 +M_G22C17_M M_G22C17H2_M -0.055 0.01 +M_G22C18_M M_G22C18H1_M -0.044 0.01 +M_G22C18_M M_G22C18H2_M -0.044 0.01 +M_G22C19_M M_G22C19H1_M -0.016 0.03 +M_G22C19_M M_G22C19H2_M -0.016 0.03 +M_G22C19_M M_G22C19H3_M -0.016 0.03 +# O chain (sn-1) +M_G21C3_M M_G21C3H1_M -0.190 0.01 +M_G21C3_M M_G21C3H2_M -0.190 0.01 +M_G21C4_M M_G21C4H1_M -0.175 0.01 +M_G21C4_M M_G21C4H2_M -0.175 0.01 +M_G21C5_M M_G21C5H1_M -0.176 0.01 +M_G21C5_M M_G21C5H2_M -0.176 0.01 +M_G21C6_M M_G21C6H1_M -0.187 0.01 +M_G21C6_M M_G21C6H2_M -0.187 0.01 +M_G21C7_M M_G21C7H1_M -0.168 0.01 +M_G21C7_M M_G21C7H2_M -0.168 0.01 +M_G21C8_M M_G21C8H1_M -0.165 0.01 +M_G21C8_M M_G21C8H2_M -0.165 0.01 +M_G21C9_M M_G21C9H1_M -0.121 0.01 +M_G21C9_M M_G21C9H2_M -0.121 0.01 +M_G21C10_M M_G21C10H1_M -0.112 0.01 +M_G21C11_M M_G21C11H1_M -0.030 0.01 +M_G21C12_M M_G21C12H1_M -0.050 0.01 +M_G21C12_M M_G21C12H2_M -0.050 0.01 +M_G21C13_M M_G21C13H1_M -0.080 0.01 +M_G21C13_M M_G21C13H2_M -0.080 0.01 +M_G21C14_M M_G21C14H1_M -0.077 0.01 +M_G21C14_M M_G21C14H2_M -0.077 0.01 +M_G21C15_M M_G21C15H1_M -0.071 0.01 +M_G21C15_M M_G21C15H2_M -0.071 0.01 +M_G21C16_M M_G21C16H1_M -0.070 0.01 +M_G21C16_M M_G21C16H2_M -0.070 0.01 +M_G21C17_M M_G21C17H1_M -0.055 0.01 +M_G21C17_M M_G21C17H2_M -0.055 0.01 +M_G21C18_M M_G21C18H1_M -0.044 0.01 +M_G21C18_M M_G21C18H2_M -0.044 0.01 +M_G21C19_M M_G21C19H1_M -0.016 0.03 +M_G21C19_M M_G21C19H2_M -0.016 0.03 +M_G21C19_M M_G21C19H3_M -0.016 0.03 +# O chain (sn-2) +M_G12C3_M M_G12C3H1_M -0.080 0.01 +M_G12C3_M M_G12C3H2_M -0.116 0.01 +M_G12C4_M M_G12C4H1_M -0.175 0.01 +M_G12C4_M M_G12C4H2_M -0.175 0.01 +M_G12C5_M M_G12C5H1_M -0.176 0.01 +M_G12C5_M M_G12C5H2_M -0.176 0.01 +M_G12C6_M M_G12C6H1_M -0.187 0.01 +M_G12C6_M M_G12C6H2_M -0.187 0.01 +M_G12C7_M M_G12C7H1_M -0.168 0.01 +M_G12C7_M M_G12C7H2_M -0.168 0.01 +M_G12C8_M M_G12C8H1_M -0.165 0.01 +M_G12C8_M M_G12C8H2_M -0.165 0.01 +M_G12C9_M M_G12C9H1_M -0.121 0.01 +M_G12C9_M M_G12C9H2_M -0.121 0.01 +M_G12C10_M M_G12C10H1_M -0.112 0.01 +M_G12C11_M M_G12C11H1_M -0.030 0.01 +M_G12C12_M M_G12C12H1_M -0.050 0.01 +M_G12C12_M M_G12C12H2_M -0.050 0.01 +M_G12C13_M M_G12C13H1_M -0.080 0.01 +M_G12C13_M M_G12C13H2_M -0.080 0.01 +M_G12C14_M M_G12C14H1_M -0.077 0.01 +M_G12C14_M M_G12C14H2_M -0.077 0.01 +M_G12C15_M M_G12C15H1_M -0.071 0.01 +M_G12C15_M M_G12C15H2_M -0.071 0.01 +M_G12C16_M M_G12C16H1_M -0.070 0.01 +M_G12C16_M M_G12C16H2_M -0.070 0.01 +M_G12C17_M M_G12C17H1_M -0.055 0.01 +M_G12C17_M M_G12C17H2_M -0.055 0.01 +M_G12C18_M M_G12C18H1_M -0.044 0.01 +M_G12C18_M M_G12C18H2_M -0.044 0.01 +M_G12C19_M M_G12C19H1_M -0.016 0.03 +M_G12C19_M M_G12C19H2_M -0.016 0.03 +M_G12C19_M M_G12C19H3_M -0.016 0.03 +# O chain (sn-1) +M_G11C3_M M_G11C3H1_M -0.190 0.01 +M_G11C3_M M_G11C3H2_M -0.190 0.01 +M_G11C4_M M_G11C4H1_M -0.175 0.01 +M_G11C4_M M_G11C4H2_M -0.175 0.01 +M_G11C5_M M_G11C5H1_M -0.176 0.01 +M_G11C5_M M_G11C5H2_M -0.176 0.01 +M_G11C6_M M_G11C6H1_M -0.187 0.01 +M_G11C6_M M_G11C6H2_M -0.187 0.01 +M_G11C7_M M_G11C7H1_M -0.168 0.01 +M_G11C7_M M_G11C7H2_M -0.168 0.01 +M_G11C8_M M_G11C8H1_M -0.165 0.01 +M_G11C8_M M_G11C8H2_M -0.165 0.01 +M_G11C9_M M_G11C9H1_M -0.121 0.01 +M_G11C9_M M_G11C9H2_M -0.121 0.01 +M_G11C10_M M_G11C10H1_M -0.112 0.01 +M_G11C11_M M_G11C11H1_M -0.030 0.01 +M_G11C12_M M_G11C12H1_M -0.050 0.01 +M_G11C12_M M_G11C12H2_M -0.050 0.01 +M_G11C13_M M_G11C13H1_M -0.080 0.01 +M_G11C13_M M_G11C13H2_M -0.080 0.01 +M_G11C14_M M_G11C14H1_M -0.077 0.01 +M_G11C14_M M_G11C14H2_M -0.077 0.01 +M_G11C15_M M_G11C15H1_M -0.071 0.01 +M_G11C15_M M_G11C15H2_M -0.071 0.01 +M_G11C16_M M_G11C16H1_M -0.070 0.01 +M_G11C16_M M_G11C16H2_M -0.070 0.01 +M_G11C17_M M_G11C17H1_M -0.055 0.01 +M_G11C17_M M_G11C17H2_M -0.055 0.01 +M_G11C18_M M_G11C18H1_M -0.044 0.01 +M_G11C18_M M_G11C18H2_M -0.044 0.01 +M_G11C19_M M_G11C19H1_M -0.016 0.03 +M_G11C19_M M_G11C19H2_M -0.016 0.03 +M_G11C19_M M_G11C19H3_M -0.016 0.03 diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/TOCL_Order_Parameters.json" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/TOCL_Order_Parameters.json" new file mode 100644 index 000000000..6b0fedf2c --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/1/TOCL_Order_Parameters.json" @@ -0,0 +1,443 @@ +{ + "M_G01_M M_G01H1_M": [ + [0.115, 0.01] + ], + "M_G01_M M_G01H2_M": [ + [0.115, 0.01] + ], + "M_G02_M M_G02H1_M": [ + [0.126, 0.01] + ], + "M_G03_M M_G03H1_M": [ + [0.115, 0.01] + ], + "M_G03_M M_G03H2_M": [ + [0.115, 0.01] + ], + "M_G13_M M_G13H1_M": [ + [-0.175, 0.01] + ], + "M_G13_M M_G13H2_M": [ + [-0.115, 0.01] + ], + "M_G12_M M_G12H1_M": [ + [-0.16, 0.01] + ], + "M_G11_M M_G11H1_M": [ + [0, 0.03] + ], + 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M_G11C19H1_M": [ + [-0.016, 0.03] + ], + "M_G11C19_M M_G11C19H2_M": [ + [-0.016, 0.03] + ], + "M_G11C19_M M_G11C19H3_M": [ + [-0.016, 0.03] + ] +} \ No newline at end of file diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/README.yaml" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/README.yaml" new file mode 100644 index 000000000..461c5bfb4 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/README.yaml" @@ -0,0 +1,14 @@ +DOI: unpublished/hoerstelCL +TEMPERATURE: 300.5 +MOLAR_FRACTIONS: + TOCL: 1 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 'full hydration' +COUNTER_IONS: + TMA: TOCL +# TOCL/TMA+ dilute with buffer and re-extracted with Folch method +# resulting ammount is 31 water per phosphate which we consider a good hydration. diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/TOCL_Order_Parameters.dat" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/TOCL_Order_Parameters.dat" new file mode 100644 index 000000000..c404522d1 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/TOCL_Order_Parameters.dat" @@ -0,0 +1,161 @@ +# TOCL +# g13 = M_G01 / G03 +# g2 = M_G02 +# g1s = M_G11 / G21 +# g2s = M_G +# g3s = M_ +#label carbon hydrogen Order_Parameter_1 error +#Atom Atom Average OP OP stem +M_G01_M M_G01H1_M +0.118 0.01 +M_G01_M M_G01H2_M +0.118 0.01 +M_G02_M M_G02H1_M +0.160 0.01 +M_G03_M M_G03H1_M +0.118 0.01 +M_G03_M M_G03H2_M +0.118 0.01 +# side1 +M_G13_M M_G13H1_M -0.206 0.01 +M_G13_M M_G13H2_M -0.183 0.01 +M_G12_M M_G12H1_M -0.160 0.01 +M_G11_M M_G11H1_M 0 0.03 +M_G11_M M_G11H2_M -0.129 0.01 +# side2 +M_G23_M M_G23H1_M -0.206 0.01 +M_G23_M M_G23H2_M -0.183 0.01 +M_G22_M M_G22H1_M -0.160 0.01 +M_G21_M M_G21H1_M 0 0.03 +M_G21_M M_G21H2_M -0.129 0.01 +# O chain (sn-2) +M_G22C3_M M_G22C3H1_M -0.072 0.01 +M_G22C3_M M_G22C3H2_M -0.101 0.01 +M_G22C4_M M_G22C4H1_M -0.169 0.01 +M_G22C4_M M_G22C4H2_M -0.169 0.01 +M_G22C5_M M_G22C5H1_M -0.168 0.01 +M_G22C5_M M_G22C5H2_M -0.168 0.01 +M_G22C6_M M_G22C6H1_M -0.165 0.01 +M_G22C6_M M_G22C6H2_M -0.165 0.01 +M_G22C7_M M_G22C7H1_M -0.165 0.01 +M_G22C7_M M_G22C7H2_M -0.165 0.01 +M_G22C8_M M_G22C8H1_M -0.156 0.01 +M_G22C8_M M_G22C8H2_M -0.156 0.01 +M_G22C9_M M_G22C9H1_M -0.115 0.01 +M_G22C9_M M_G22C9H2_M -0.115 0.01 +M_G22C10_M M_G22C10H1_M -0.107 0.01 +M_G22C11_M M_G22C11H1_M -0.030 0.01 +M_G22C12_M M_G22C12H1_M -0.050 0.01 +M_G22C12_M M_G22C12H2_M -0.050 0.01 +M_G22C13_M M_G22C13H1_M -0.085 0.01 +M_G22C13_M M_G22C13H2_M -0.085 0.01 +M_G22C14_M M_G22C14H1_M -0.080 0.01 +M_G22C14_M M_G22C14H2_M -0.080 0.01 +M_G22C15_M M_G22C15H1_M -0.074 0.01 +M_G22C15_M M_G22C15H2_M -0.074 0.01 +M_G22C16_M M_G22C16H1_M -0.074 0.01 +M_G22C16_M M_G22C16H2_M -0.074 0.01 +M_G22C17_M M_G22C17H1_M -0.064 0.01 +M_G22C17_M M_G22C17H2_M -0.064 0.01 +M_G22C18_M M_G22C18H1_M -0.047 0.01 +M_G22C18_M M_G22C18H2_M -0.047 0.01 +M_G22C19_M M_G22C19H1_M -0.016 0.03 +M_G22C19_M M_G22C19H2_M -0.016 0.03 +M_G22C19_M M_G22C19H3_M -0.016 0.03 +# O chain (sn-1) +M_G21C3_M M_G21C3H1_M -0.186 0.01 +M_G21C3_M M_G21C3H2_M -0.186 0.01 +M_G21C4_M M_G21C4H1_M -0.169 0.01 +M_G21C4_M M_G21C4H2_M -0.169 0.01 +M_G21C5_M M_G21C5H1_M -0.168 0.01 +M_G21C5_M M_G21C5H2_M -0.168 0.01 +M_G21C6_M M_G21C6H1_M -0.165 0.01 +M_G21C6_M M_G21C6H2_M -0.165 0.01 +M_G21C7_M M_G21C7H1_M -0.165 0.01 +M_G21C7_M M_G21C7H2_M -0.165 0.01 +M_G21C8_M M_G21C8H1_M -0.156 0.01 +M_G21C8_M M_G21C8H2_M -0.156 0.01 +M_G21C9_M M_G21C9H1_M -0.115 0.01 +M_G21C9_M M_G21C9H2_M -0.115 0.01 +M_G21C10_M M_G21C10H1_M -0.107 0.01 +M_G21C11_M M_G21C11H1_M -0.030 0.01 +M_G21C12_M M_G21C12H1_M -0.050 0.01 +M_G21C12_M M_G21C12H2_M -0.050 0.01 +M_G21C13_M M_G21C13H1_M -0.085 0.01 +M_G21C13_M M_G21C13H2_M -0.085 0.01 +M_G21C14_M M_G21C14H1_M -0.080 0.01 +M_G21C14_M M_G21C14H2_M -0.080 0.01 +M_G21C15_M M_G21C15H1_M -0.074 0.01 +M_G21C15_M M_G21C15H2_M -0.074 0.01 +M_G21C16_M M_G21C16H1_M -0.074 0.01 +M_G21C16_M M_G21C16H2_M -0.074 0.01 +M_G21C17_M M_G21C17H1_M -0.064 0.01 +M_G21C17_M M_G21C17H2_M -0.064 0.01 +M_G21C18_M M_G21C18H1_M -0.047 0.01 +M_G21C18_M M_G21C18H2_M -0.047 0.01 +M_G21C19_M M_G21C19H1_M -0.016 0.03 +M_G21C19_M M_G21C19H2_M -0.016 0.03 +M_G21C19_M M_G21C19H3_M -0.016 0.03 +# O chain (sn-2) +M_G12C3_M M_G12C3H1_M -0.072 0.01 +M_G12C3_M M_G12C3H2_M -0.101 0.01 +M_G12C4_M M_G12C4H1_M -0.169 0.01 +M_G12C4_M M_G12C4H2_M -0.169 0.01 +M_G12C5_M M_G12C5H1_M -0.168 0.01 +M_G12C5_M M_G12C5H2_M -0.168 0.01 +M_G12C6_M M_G12C6H1_M -0.165 0.01 +M_G12C6_M M_G12C6H2_M -0.165 0.01 +M_G12C7_M M_G12C7H1_M -0.165 0.01 +M_G12C7_M M_G12C7H2_M -0.165 0.01 +M_G12C8_M M_G12C8H1_M -0.156 0.01 +M_G12C8_M M_G12C8H2_M -0.156 0.01 +M_G12C9_M M_G12C9H1_M -0.115 0.01 +M_G12C9_M M_G12C9H2_M -0.115 0.01 +M_G12C10_M M_G12C10H1_M -0.107 0.01 +M_G12C11_M M_G12C11H1_M -0.030 0.01 +M_G12C12_M M_G12C12H1_M -0.050 0.01 +M_G12C12_M M_G12C12H2_M -0.050 0.01 +M_G12C13_M M_G12C13H1_M -0.085 0.01 +M_G12C13_M M_G12C13H2_M -0.085 0.01 +M_G12C14_M M_G12C14H1_M -0.080 0.01 +M_G12C14_M M_G12C14H2_M -0.080 0.01 +M_G12C15_M M_G12C15H1_M -0.074 0.01 +M_G12C15_M M_G12C15H2_M -0.074 0.01 +M_G12C16_M M_G12C16H1_M -0.074 0.01 +M_G12C16_M M_G12C16H2_M -0.074 0.01 +M_G12C17_M M_G12C17H1_M -0.064 0.01 +M_G12C17_M M_G12C17H2_M -0.064 0.01 +M_G12C18_M M_G12C18H1_M -0.047 0.01 +M_G12C18_M M_G12C18H2_M -0.047 0.01 +M_G12C19_M M_G12C19H1_M -0.016 0.03 +M_G12C19_M M_G12C19H2_M -0.016 0.03 +M_G12C19_M M_G12C19H3_M -0.016 0.03 +# O chain (sn-1) +M_G11C3_M M_G11C3H1_M -0.186 0.01 +M_G11C3_M M_G11C3H2_M -0.186 0.01 +M_G11C4_M M_G11C4H1_M -0.169 0.01 +M_G11C4_M M_G11C4H2_M -0.169 0.01 +M_G11C5_M M_G11C5H1_M -0.168 0.01 +M_G11C5_M M_G11C5H2_M -0.168 0.01 +M_G11C6_M M_G11C6H1_M -0.165 0.01 +M_G11C6_M M_G11C6H2_M -0.165 0.01 +M_G11C7_M M_G11C7H1_M -0.165 0.01 +M_G11C7_M M_G11C7H2_M -0.165 0.01 +M_G11C8_M M_G11C8H1_M -0.156 0.01 +M_G11C8_M M_G11C8H2_M -0.156 0.01 +M_G11C9_M M_G11C9H1_M -0.115 0.01 +M_G11C9_M M_G11C9H2_M -0.115 0.01 +M_G11C10_M M_G11C10H1_M -0.107 0.01 +M_G11C11_M M_G11C11H1_M -0.030 0.01 +M_G11C12_M M_G11C12H1_M -0.050 0.01 +M_G11C12_M M_G11C12H2_M -0.050 0.01 +M_G11C13_M M_G11C13H1_M -0.085 0.01 +M_G11C13_M M_G11C13H2_M -0.085 0.01 +M_G11C14_M M_G11C14H1_M -0.080 0.01 +M_G11C14_M M_G11C14H2_M -0.080 0.01 +M_G11C15_M M_G11C15H1_M -0.074 0.01 +M_G11C15_M M_G11C15H2_M -0.074 0.01 +M_G11C16_M M_G11C16H1_M -0.074 0.01 +M_G11C16_M M_G11C16H2_M -0.074 0.01 +M_G11C17_M M_G11C17H1_M -0.064 0.01 +M_G11C17_M M_G11C17H2_M -0.064 0.01 +M_G11C18_M M_G11C18H1_M -0.047 0.01 +M_G11C18_M M_G11C18H2_M -0.047 0.01 +M_G11C19_M M_G11C19H1_M -0.016 0.03 +M_G11C19_M M_G11C19H2_M -0.016 0.03 +M_G11C19_M M_G11C19H3_M -0.016 0.03 diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/TOCL_Order_Parameters.json" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/TOCL_Order_Parameters.json" new file mode 100644 index 000000000..e19ecb683 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/2/TOCL_Order_Parameters.json" @@ -0,0 +1,443 @@ +{ + "M_G01_M M_G01H1_M": [ + [0.118, 0.01] + ], + "M_G01_M M_G01H2_M": [ + [0.118, 0.01] + ], + "M_G02_M M_G02H1_M": [ + [0.16, 0.01] + ], + "M_G03_M M_G03H1_M": [ + [0.118, 0.01] + ], + "M_G03_M M_G03H2_M": [ + [0.118, 0.01] + ], + "M_G13_M M_G13H1_M": [ + [-0.206, 0.01] + ], + "M_G13_M M_G13H2_M": [ + [-0.183, 0.01] + ], + "M_G12_M M_G12H1_M": [ + [-0.16, 0.01] + ], + "M_G11_M M_G11H1_M": [ + [0, 0.03] + ], + "M_G11_M M_G11H2_M": [ + [-0.129, 0.01] + ], + "M_G23_M M_G23H1_M": [ + [-0.206, 0.01] + ], + "M_G23_M M_G23H2_M": [ + [-0.183, 0.01] + ], + "M_G22_M M_G22H1_M": [ + [-0.16, 0.01] + ], + "M_G21_M M_G21H1_M": [ + [0, 0.03] + ], + "M_G21_M M_G21H2_M": [ + [-0.129, 0.01] + ], + "M_G22C3_M M_G22C3H1_M": [ + [-0.072, 0.01] + ], + "M_G22C3_M M_G22C3H2_M": [ + [-0.101, 0.01] + ], + "M_G22C4_M M_G22C4H1_M": [ + [-0.169, 0.01] + ], + 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M_G22C15H1_M": [ + [-0.074, 0.01] + ], + "M_G22C15_M M_G22C15H2_M": [ + [-0.074, 0.01] + ], + "M_G22C16_M M_G22C16H1_M": [ + [-0.074, 0.01] + ], + "M_G22C16_M M_G22C16H2_M": [ + [-0.074, 0.01] + ], + "M_G22C17_M M_G22C17H1_M": [ + [-0.064, 0.01] + ], + "M_G22C17_M M_G22C17H2_M": [ + [-0.064, 0.01] + ], + "M_G22C18_M M_G22C18H1_M": [ + [-0.047, 0.01] + ], + "M_G22C18_M M_G22C18H2_M": [ + [-0.047, 0.01] + ], + "M_G22C19_M M_G22C19H1_M": [ + [-0.016, 0.03] + ], + "M_G22C19_M M_G22C19H2_M": [ + [-0.016, 0.03] + ], + "M_G22C19_M M_G22C19H3_M": [ + [-0.016, 0.03] + ], + "M_G21C3_M M_G21C3H1_M": [ + [-0.186, 0.01] + ], + "M_G21C3_M M_G21C3H2_M": [ + [-0.186, 0.01] + ], + "M_G21C4_M M_G21C4H1_M": [ + [-0.169, 0.01] + ], + "M_G21C4_M M_G21C4H2_M": [ + [-0.169, 0.01] + ], + "M_G21C5_M M_G21C5H1_M": [ + [-0.168, 0.01] + ], + "M_G21C5_M M_G21C5H2_M": [ + [-0.168, 0.01] + ], + "M_G21C6_M M_G21C6H1_M": [ + [-0.165, 0.01] + ], + "M_G21C6_M M_G21C6H2_M": [ + [-0.165, 0.01] + ], + "M_G21C7_M M_G21C7H1_M": [ + [-0.165, 0.01] + ], + "M_G21C7_M M_G21C7H2_M": [ + [-0.165, 0.01] + ], + "M_G21C8_M M_G21C8H1_M": [ + [-0.156, 0.01] + ], + "M_G21C8_M M_G21C8H2_M": [ + [-0.156, 0.01] + ], + "M_G21C9_M M_G21C9H1_M": [ + [-0.115, 0.01] + ], + "M_G21C9_M M_G21C9H2_M": [ + [-0.115, 0.01] + ], + "M_G21C10_M M_G21C10H1_M": [ + [-0.107, 0.01] + ], + "M_G21C11_M M_G21C11H1_M": [ + [-0.03, 0.01] + ], + "M_G21C12_M M_G21C12H1_M": [ + [-0.05, 0.01] + ], + "M_G21C12_M M_G21C12H2_M": [ + [-0.05, 0.01] + ], + "M_G21C13_M M_G21C13H1_M": [ + [-0.085, 0.01] + ], + "M_G21C13_M M_G21C13H2_M": [ + [-0.085, 0.01] + ], + "M_G21C14_M M_G21C14H1_M": [ + [-0.08, 0.01] + ], + "M_G21C14_M M_G21C14H2_M": [ + [-0.08, 0.01] + ], + "M_G21C15_M M_G21C15H1_M": [ + [-0.074, 0.01] + ], + "M_G21C15_M M_G21C15H2_M": [ + [-0.074, 0.01] + ], + "M_G21C16_M M_G21C16H1_M": [ + [-0.074, 0.01] + ], + "M_G21C16_M M_G21C16H2_M": [ + [-0.074, 0.01] + ], + "M_G21C17_M M_G21C17H1_M": [ + [-0.064, 0.01] + ], + "M_G21C17_M M_G21C17H2_M": [ + [-0.064, 0.01] + ], + "M_G21C18_M M_G21C18H1_M": [ + [-0.047, 0.01] + ], + "M_G21C18_M M_G21C18H2_M": [ + [-0.047, 0.01] + ], + "M_G21C19_M M_G21C19H1_M": [ + [-0.016, 0.03] + ], + "M_G21C19_M M_G21C19H2_M": [ + [-0.016, 0.03] + ], + "M_G21C19_M M_G21C19H3_M": [ + [-0.016, 0.03] + ], + "M_G12C3_M M_G12C3H1_M": [ + [-0.072, 0.01] + ], + "M_G12C3_M M_G12C3H2_M": [ + [-0.101, 0.01] + ], + "M_G12C4_M M_G12C4H1_M": [ + [-0.169, 0.01] + ], + "M_G12C4_M M_G12C4H2_M": [ + [-0.169, 0.01] + ], + "M_G12C5_M M_G12C5H1_M": [ + [-0.168, 0.01] + ], + "M_G12C5_M M_G12C5H2_M": [ + [-0.168, 0.01] + ], + "M_G12C6_M M_G12C6H1_M": [ + [-0.165, 0.01] + ], + "M_G12C6_M M_G12C6H2_M": [ + [-0.165, 0.01] + ], + "M_G12C7_M M_G12C7H1_M": [ + [-0.165, 0.01] + ], + "M_G12C7_M M_G12C7H2_M": [ + [-0.165, 0.01] + ], + "M_G12C8_M M_G12C8H1_M": [ + [-0.156, 0.01] + ], + "M_G12C8_M M_G12C8H2_M": [ + [-0.156, 0.01] + ], + "M_G12C9_M M_G12C9H1_M": [ + [-0.115, 0.01] + ], + "M_G12C9_M M_G12C9H2_M": [ + 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+ [-0.016, 0.03] + ], + "M_G11C3_M M_G11C3H1_M": [ + [-0.186, 0.01] + ], + "M_G11C3_M M_G11C3H2_M": [ + [-0.186, 0.01] + ], + "M_G11C4_M M_G11C4H1_M": [ + [-0.169, 0.01] + ], + "M_G11C4_M M_G11C4H2_M": [ + [-0.169, 0.01] + ], + "M_G11C5_M M_G11C5H1_M": [ + [-0.168, 0.01] + ], + "M_G11C5_M M_G11C5H2_M": [ + [-0.168, 0.01] + ], + "M_G11C6_M M_G11C6H1_M": [ + [-0.165, 0.01] + ], + "M_G11C6_M M_G11C6H2_M": [ + [-0.165, 0.01] + ], + "M_G11C7_M M_G11C7H1_M": [ + [-0.165, 0.01] + ], + "M_G11C7_M M_G11C7H2_M": [ + [-0.165, 0.01] + ], + "M_G11C8_M M_G11C8H1_M": [ + [-0.156, 0.01] + ], + "M_G11C8_M M_G11C8H2_M": [ + [-0.156, 0.01] + ], + "M_G11C9_M M_G11C9H1_M": [ + [-0.115, 0.01] + ], + "M_G11C9_M M_G11C9H2_M": [ + [-0.115, 0.01] + ], + "M_G11C10_M M_G11C10H1_M": [ + [-0.107, 0.01] + ], + "M_G11C11_M M_G11C11H1_M": [ + [-0.03, 0.01] + ], + "M_G11C12_M M_G11C12H1_M": [ + [-0.05, 0.01] + ], + "M_G11C12_M M_G11C12H2_M": [ + [-0.05, 0.01] + ], + "M_G11C13_M M_G11C13H1_M": [ + [-0.085, 0.01] + ], + "M_G11C13_M M_G11C13H2_M": [ + [-0.085, 0.01] + ], + "M_G11C14_M M_G11C14H1_M": [ + [-0.08, 0.01] + ], + "M_G11C14_M M_G11C14H2_M": [ + [-0.08, 0.01] + ], + "M_G11C15_M M_G11C15H1_M": [ + [-0.074, 0.01] + ], + "M_G11C15_M M_G11C15H2_M": [ + [-0.074, 0.01] + ], + "M_G11C16_M M_G11C16H1_M": [ + [-0.074, 0.01] + ], + "M_G11C16_M M_G11C16H2_M": [ + [-0.074, 0.01] + ], + "M_G11C17_M M_G11C17H1_M": [ + [-0.064, 0.01] + ], + "M_G11C17_M M_G11C17H2_M": [ + [-0.064, 0.01] + ], + "M_G11C18_M M_G11C18H1_M": [ + [-0.047, 0.01] + ], + "M_G11C18_M M_G11C18H2_M": [ + [-0.047, 0.01] + ], + "M_G11C19_M M_G11C19H1_M": [ + [-0.016, 0.03] + ], + "M_G11C19_M M_G11C19H2_M": [ + [-0.016, 0.03] + ], + "M_G11C19_M M_G11C19H3_M": [ + [-0.016, 0.03] + ] +} \ No newline at end of file diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/README.yaml" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/README.yaml" new file mode 100644 index 000000000..de0a68058 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/README.yaml" @@ -0,0 +1,14 @@ +DOI: unpublished/hoerstelCL +TEMPERATURE: 300.5 +MOLAR_FRACTIONS: + TLCL_0H: 1 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 'full hydration' +COUNTER_IONS: + SOD: TLCL_0H +# Bovine heart CL (mostly TLCLC).sodium salt had pH OK +# after just adding water.. diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/TLCL_0H_Order_Parameters.dat" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/TLCL_0H_Order_Parameters.dat" new file mode 100644 index 000000000..cb747aecd --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/TLCL_0H_Order_Parameters.dat" @@ -0,0 +1,153 @@ +# TLCL +# g13 = M_G01 / G03 +# g2 = M_G02 +# g1s = M_G11 / G21 +# g2s = M_G +# g3s = M_ +#label carbon hydrogen Order_Parameter_1 error +#Atom Atom Average OP OP stem +M_G01_M M_G01H1_M 0.124 0.01 +M_G01_M M_G01H2_M 0.124 0.01 +M_G02_M M_G02H1_M 0.141 0.01 +M_G03_M M_G03H1_M 0.124 0.01 +M_G03_M M_G03H2_M 0.124 0.01 +# side 1 +M_G13_M M_G13H1_M -0.189 0.01 +M_G13_M M_G13H2_M -0.189 0.01 +M_G12_M M_G12H1_M -0.166 0.01 +M_G11_M M_G11H1_M -0.024 0.02 +M_G11_M M_G11H2_M -0.129 0.01 +# side 2 +M_G23_M M_G23H1_M -0.189 0.01 +M_G23_M M_G23H2_M -0.189 0.01 +M_G22_M M_G22H1_M -0.166 0.01 +M_G21_M M_G21H1_M -0.024 0.02 +M_G21_M M_G21H2_M -0.129 0.01 +# L-tails sn-2 +M_G22C3_M M_G22C3H1_M -0.087 0.01 +M_G22C3_M M_G22C3H2_M -0.118 0.01 +M_G22C4_M M_G22C4H1_M -0.180 0.01 +M_G22C4_M M_G22C4H2_M -0.180 0.01 +M_G22C5_M M_G22C5H1_M -0.187 0.01 +M_G22C5_M M_G22C5H2_M -0.187 0.01 +M_G22C6_M M_G22C6H1_M -0.185 0.01 +M_G22C6_M M_G22C6H2_M -0.185 0.01 +M_G22C7_M M_G22C7H1_M -0.168 0.01 +M_G22C7_M M_G22C7H2_M -0.168 0.01 +M_G22C8_M M_G22C8H1_M -0.160 0.01 +M_G22C8_M M_G22C8H2_M -0.160 0.01 +M_G22C9_M M_G22C9H1_M -0.124 0.01 +M_G22C9_M M_G22C9H2_M -0.124 0.01 +M_G22C10_M M_G22C10H1_M -0.115 0.01 +M_G22C11_M M_G22C11H1_M -0.030 0.01 +M_G22C12_M M_G22C12H1_M 0.000 0.02 +M_G22C12_M M_G22C12H2_M 0.000 0.02 +M_G22C13_M M_G22C13H1_M -0.030 0.01 +M_G22C14_M M_G22C14H1_M +0.030 0.01 +M_G22C15_M M_G22C15H1_M -0.030 0.02 +M_G22C15_M M_G22C15H2_M -0.030 0.02 +M_G22C16_M M_G22C16H1_M -0.030 0.02 +M_G22C16_M M_G22C16H2_M -0.030 0.02 +M_G22C17_M M_G22C17H1_M -0.030 0.02 +M_G22C17_M M_G22C17H2_M -0.030 0.02 +M_G22C18_M M_G22C18H1_M -0.030 0.02 +M_G22C18_M M_G22C18H2_M -0.030 0.02 +M_G22C19_M M_G22C19H1_M 0.000 0.03 +M_G22C19_M M_G22C19H2_M 0.000 0.03 +M_G22C19_M M_G22C19H3_M 0.000 0.03 +# L-tail sn-1 +M_G21C3_M M_G21C3H1_M -0.195 0.01 +M_G21C3_M M_G21C3H2_M -0.195 0.01 +M_G21C4_M M_G21C4H1_M -0.180 0.01 +M_G21C4_M M_G21C4H2_M -0.180 0.01 +M_G21C5_M M_G21C5H1_M -0.187 0.01 +M_G21C5_M M_G21C5H2_M -0.187 0.01 +M_G21C6_M M_G21C6H1_M -0.185 0.01 +M_G21C6_M M_G21C6H2_M -0.185 0.01 +M_G21C7_M M_G21C7H1_M -0.168 0.01 +M_G21C7_M M_G21C7H2_M -0.168 0.01 +M_G21C8_M M_G21C8H1_M -0.160 0.01 +M_G21C8_M M_G21C8H2_M -0.160 0.01 +M_G21C9_M M_G21C9H1_M -0.124 0.01 +M_G21C9_M M_G21C9H2_M -0.124 0.01 +M_G21C10_M M_G21C10H1_M -0.115 0.01 +M_G21C11_M M_G21C11H1_M -0.030 0.01 +M_G21C12_M M_G21C12H1_M 0.000 0.02 +M_G21C12_M M_G21C12H2_M 0.000 0.02 +M_G21C13_M M_G21C13H1_M -0.030 0.01 +M_G21C14_M M_G21C14H1_M +0.030 0.01 +M_G21C15_M M_G21C15H1_M -0.030 0.02 +M_G21C15_M M_G21C15H2_M -0.030 0.02 +M_G21C16_M M_G21C16H1_M -0.030 0.02 +M_G21C16_M M_G21C16H2_M -0.030 0.02 +M_G21C17_M M_G21C17H1_M -0.030 0.02 +M_G21C17_M M_G21C17H2_M -0.030 0.02 +M_G21C18_M M_G21C18H1_M -0.030 0.02 +M_G21C18_M M_G21C18H2_M -0.030 0.02 +M_G21C19_M M_G21C19H1_M 0.000 0.03 +M_G21C19_M M_G21C19H2_M 0.000 0.03 +M_G21C19_M M_G21C19H3_M 0.000 0.03 +# L-tail sn-2 +M_G12C3_M M_G12C3H1_M -0.087 0.01 +M_G12C3_M M_G12C3H2_M -0.118 0.01 +M_G12C4_M M_G12C4H1_M -0.180 0.01 +M_G12C4_M M_G12C4H2_M -0.180 0.01 +M_G12C5_M M_G12C5H1_M -0.187 0.01 +M_G12C5_M M_G12C5H2_M -0.187 0.01 +M_G12C6_M M_G12C6H1_M -0.185 0.01 +M_G12C6_M M_G12C6H2_M -0.185 0.01 +M_G12C7_M M_G12C7H1_M -0.168 0.01 +M_G12C7_M M_G12C7H2_M -0.168 0.01 +M_G12C8_M M_G12C8H1_M -0.160 0.01 +M_G12C8_M M_G12C8H2_M -0.160 0.01 +M_G12C9_M M_G12C9H1_M -0.124 0.01 +M_G12C9_M M_G12C9H2_M -0.124 0.01 +M_G12C10_M M_G12C10H1_M -0.115 0.01 +M_G12C11_M M_G12C11H1_M -0.030 0.01 +M_G12C12_M M_G12C12H1_M 0.000 0.02 +M_G12C12_M M_G12C12H2_M 0.000 0.02 +M_G12C13_M M_G12C13H1_M -0.030 0.01 +M_G12C14_M M_G12C14H1_M +0.030 0.01 +M_G12C15_M M_G12C15H1_M -0.030 0.02 +M_G12C15_M M_G12C15H2_M -0.030 0.02 +M_G12C16_M M_G12C16H1_M -0.030 0.02 +M_G12C16_M M_G12C16H2_M -0.030 0.02 +M_G12C17_M M_G12C17H1_M -0.030 0.02 +M_G12C17_M M_G12C17H2_M -0.030 0.02 +M_G12C18_M M_G12C18H1_M -0.030 0.02 +M_G12C18_M M_G12C18H2_M -0.030 0.02 +M_G12C19_M M_G12C19H1_M 0.000 0.03 +M_G12C19_M M_G12C19H2_M 0.000 0.03 +M_G12C19_M M_G12C19H3_M 0.000 0.03 +# L-tail sn-1 +M_G11C3_M M_G11C3H1_M -0.195 0.01 +M_G11C3_M M_G11C3H2_M -0.195 0.01 +M_G11C4_M M_G11C4H1_M -0.180 0.01 +M_G11C4_M M_G11C4H2_M -0.180 0.01 +M_G11C5_M M_G11C5H1_M -0.187 0.01 +M_G11C5_M M_G11C5H2_M -0.187 0.01 +M_G11C6_M M_G11C6H1_M -0.185 0.01 +M_G11C6_M M_G11C6H2_M -0.185 0.01 +M_G11C7_M M_G11C7H1_M -0.168 0.01 +M_G11C7_M M_G11C7H2_M -0.168 0.01 +M_G11C8_M M_G11C8H1_M -0.160 0.01 +M_G11C8_M M_G11C8H2_M -0.160 0.01 +M_G11C9_M M_G11C9H1_M -0.124 0.01 +M_G11C9_M M_G11C9H2_M -0.124 0.01 +M_G11C10_M M_G11C10H1_M -0.115 0.01 +M_G11C11_M M_G11C11H1_M -0.030 0.01 +M_G11C12_M M_G11C12H1_M 0.000 0.02 +M_G11C12_M M_G11C12H2_M 0.000 0.02 +M_G11C13_M M_G11C13H1_M -0.030 0.01 +M_G11C14_M M_G11C14H1_M +0.030 0.01 +M_G11C15_M M_G11C15H1_M -0.030 0.02 +M_G11C15_M M_G11C15H2_M -0.030 0.02 +M_G11C16_M M_G11C16H1_M -0.030 0.02 +M_G11C16_M M_G11C16H2_M -0.030 0.02 +M_G11C17_M M_G11C17H1_M -0.030 0.02 +M_G11C17_M M_G11C17H2_M -0.030 0.02 +M_G11C18_M M_G11C18H1_M -0.030 0.02 +M_G11C18_M M_G11C18H2_M -0.030 0.02 +M_G11C19_M M_G11C19H1_M 0.000 0.03 +M_G11C19_M M_G11C19H2_M 0.000 0.03 +M_G11C19_M M_G11C19H3_M 0.000 0.03 diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/TLCL_0H_Order_Parameters.json" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/TLCL_0H_Order_Parameters.json" new file mode 100644 index 000000000..81108215e --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/3/TLCL_0H_Order_Parameters.json" @@ -0,0 +1,419 @@ +{ + "M_G01_M M_G01H1_M": [ + [0.124, 0.01] + ], + "M_G01_M M_G01H2_M": [ + [0.124, 0.01] + ], + "M_G02_M M_G02H1_M": [ + [0.141, 0.01] + ], + "M_G03_M M_G03H1_M": [ + [0.124, 0.01] + ], + "M_G03_M M_G03H2_M": [ + [0.124, 0.02] + ], + "M_G13_M M_G13H1_M": [ + [-0.189, 0.01] + ], + "M_G13_M M_G13H2_M": [ + [-0.189, 0.01] + ], + "M_G12_M M_G12H1_M": [ + [-0.166, 0.01] + ], + "M_G11_M M_G11H1_M": [ + [-0.024, 0.01] + ], + "M_G11_M M_G11H2_M": [ + [-0.129, 0.02] + ], + "M_G23_M M_G23H1_M": [ + [-0.189, 0.01] + ], + "M_G23_M M_G23H2_M": [ + [-0.189, 0.01] + ], + "M_G22_M M_G22H1_M": [ + [-0.166, 0.01] + ], + "M_G21_M M_G21H1_M": [ + [-0.024, 0.01] + ], + "M_G21_M M_G21H2_M": [ + [-0.129, 0.02] + ], + "M_G22C3_M M_G22C3H1_M": [ + [-0.087, 0.01] + ], + "M_G22C3_M M_G22C3H2_M": [ + [-0.118, 0.01] + ], + "M_G22C4_M M_G22C4H1_M": [ + [-0.18, 0.01] + ], + "M_G22C4_M M_G22C4H2_M": [ + [-0.18, 0.01] + ], + "M_G22C5_M M_G22C5H1_M": [ + [-0.187, 0.01] + ], + "M_G22C5_M M_G22C5H2_M": [ + [-0.187, 0.01] + ], + "M_G22C6_M M_G22C6H1_M": [ + [-0.185, 0.01] + ], + "M_G22C6_M M_G22C6H2_M": [ + [-0.185, 0.01] + ], + "M_G22C7_M M_G22C7H1_M": [ + [-0.168, 0.01] + ], + "M_G22C7_M M_G22C7H2_M": [ + [-0.168, 0.01] + ], + "M_G22C8_M M_G22C8H1_M": [ + [-0.16, 0.01] + ], + "M_G22C8_M M_G22C8H2_M": [ + [-0.16, 0.01] + ], + "M_G22C9_M M_G22C9H1_M": [ + [-0.124, 0.01] + ], + "M_G22C9_M M_G22C9H2_M": [ + [-0.124, 0.01] + ], + "M_G22C10_M M_G22C10H1_M": [ + [-0.115, 0.01] + ], + "M_G22C11_M M_G22C11H1_M": [ + [-0.03, 0.01] + ], + "M_G22C12_M M_G22C12H1_M": [ + [0, 0.02] + ], + "M_G22C12_M M_G22C12H2_M": [ + [0, 0.02] + ], + 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0.01] + ], + "M_G12C11_M M_G12C11H1_M": [ + [-0.03, 0.01] + ], + "M_G12C12_M M_G12C12H1_M": [ + [0, 0.02] + ], + "M_G12C12_M M_G12C12H2_M": [ + [0, 0.02] + ], + "M_G12C13_M M_G12C13H1_M": [ + [-0.03, 0.01] + ], + "M_G12C14_M M_G12C14H1_M": [ + [0.03, 0.01] + ], + "M_G12C15_M M_G12C15H1_M": [ + [-0.03, 0.02] + ], + "M_G12C15_M M_G12C15H2_M": [ + [-0.03, 0.02] + ], + "M_G12C16_M M_G12C16H1_M": [ + [-0.03, 0.02] + ], + "M_G12C16_M M_G12C16H2_M": [ + [-0.03, 0.02] + ], + "M_G12C17_M M_G12C17H1_M": [ + [-0.03, 0.02] + ], + "M_G12C17_M M_G12C17H2_M": [ + [-0.03, 0.02] + ], + "M_G12C18_M M_G12C18H1_M": [ + [-0.03, 0.02] + ], + "M_G12C18_M M_G12C18H2_M": [ + [-0.03, 0.02] + ], + "M_G12C19_M M_G12C19H1_M": [ + [0, 0.03] + ], + "M_G12C19_M M_G12C19H2_M": [ + [0, 0.03] + ], + "M_G12C19_M M_G12C19H3_M": [ + [0, 0.03] + ], + "M_G11C3_M M_G11C3H1_M": [ + [-0.195, 0.01] + ], + "M_G11C3_M M_G11C3H2_M": [ + [-0.195, 0.01] + ], + "M_G11C4_M M_G11C4H1_M": [ + [-0.18, 0.01] + ], + "M_G11C4_M M_G11C4H2_M": [ + [-0.18, 0.01] + ], + "M_G11C5_M M_G11C5H1_M": [ + [-0.187, 0.01] + ], + "M_G11C5_M M_G11C5H2_M": [ + [-0.187, 0.01] + ], + "M_G11C6_M M_G11C6H1_M": [ + [-0.185, 0.01] + ], + "M_G11C6_M M_G11C6H2_M": [ + [-0.185, 0.01] + ], + "M_G11C7_M M_G11C7H1_M": [ + [-0.168, 0.01] + ], + "M_G11C7_M M_G11C7H2_M": [ + [-0.168, 0.01] + ], + "M_G11C8_M M_G11C8H1_M": [ + [-0.16, 0.01] + ], + "M_G11C8_M M_G11C8H2_M": [ + [-0.16, 0.01] + ], + "M_G11C9_M M_G11C9H1_M": [ + [-0.124, 0.01] + ], + "M_G11C9_M M_G11C9H2_M": [ + [-0.124, 0.01] + ], + "M_G11C10_M M_G11C10H1_M": [ + [-0.115, 0.01] + ], + "M_G11C11_M M_G11C11H1_M": [ + [-0.03, 0.01] + ], + "M_G11C12_M M_G11C12H1_M": [ + [0, 0.02] + ], + "M_G11C12_M M_G11C12H2_M": [ + [0, 0.02] + ], + "M_G11C13_M M_G11C13H1_M": [ + [-0.03, 0.01] + ], + "M_G11C14_M M_G11C14H1_M": [ + [0.03, 0.01] + ], + "M_G11C15_M M_G11C15H1_M": [ + [-0.03, 0.02] + ], + "M_G11C15_M M_G11C15H2_M": [ + [-0.03, 0.02] + ], + "M_G11C16_M M_G11C16H1_M": [ + [-0.03, 0.02] + ], + "M_G11C16_M M_G11C16H2_M": [ + [-0.03, 0.02] + ], + "M_G11C17_M M_G11C17H1_M": [ + [-0.03, 0.02] + ], + "M_G11C17_M M_G11C17H2_M": [ + [-0.03, 0.02] + ], + "M_G11C18_M M_G11C18H1_M": [ + [-0.03, 0.02] + ], + "M_G11C18_M M_G11C18H2_M": [ + [-0.03, 0.02] + ], + "M_G11C19_M M_G11C19H1_M": [ + [0, 0.03] + ], + "M_G11C19_M M_G11C19H2_M": [ + [0, 0.03] + ], + "M_G11C19_M M_G11C19H3_M": [ + [0, 0.03] + ] +} \ No newline at end of file diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/BOG_Order_Parameters.dat" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/BOG_Order_Parameters.dat" new file mode 100644 index 000000000..a5430d113 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/BOG_Order_Parameters.dat" @@ -0,0 +1,32 @@ +# DMPC:BOG 3:2 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +M_G0C1_M M_G0C1H1_M -0.152 0.01 +M_G0C2_M M_G0C2H1_M -0.166 0.01 +M_G0C3_M M_G0C3H1_M -0.146 0.01 +M_G0C4_M M_G0C4H1_M -0.139 0.01 +M_G0C5_M M_G0C5H1_M -0.166 0.01 +# weak signal for this proton +# M_G0C6_M M_G0C6H1_M +0.307 0.01 +M_G0C6_M M_G0C6H2_M +0.050 0.02 +M_C1_M M_C1H1_M -0.227 0.01 +M_C1_M M_C1H2_M -0.227 0.01 +M_C2_M M_C2H1_M -0.155 0.01 +M_C2_M M_C2H2_M -0.155 0.01 +# these points are indistinguishable +M_C3_M M_C3H1_M -0.158 0.02 +M_C3_M M_C3H2_M -0.158 0.02 +M_C4_M M_C4H1_M -0.153 0.02 +M_C4_M M_C4H2_M -0.153 0.02 +M_C5_M M_C5H1_M -0.147 0.02 +M_C5_M M_C5H2_M -0.147 0.02 +# these two are hardly overlapped with n-1/n-2 of 14:0 +M_C6_M M_C6H1_M -0.116 0.02 +M_C6_M M_C6H2_M -0.116 0.02 +M_C7_M M_C7H1_M -0.099 0.02 +M_C7_M M_C7H2_M -0.099 0.02 +# C8 points are hardly overlapped with CH3 of 14:0 +M_C8_M M_C8H1_M 0 0.03 +M_C8_M M_C8H2_M 0 0.03 +M_C8_M M_C8H3_M 0 0.03 diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/BOG_Order_Parameters.json" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/BOG_Order_Parameters.json" new file mode 100644 index 000000000..662bbf21b --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/BOG_Order_Parameters.json" @@ -0,0 +1,71 @@ +{ + "M_G0C1_M M_G0C1H1_M": [ + [-0.152, 0.01] + ], + "M_G0C2_M M_G0C2H1_M": [ + [-0.166, 0.01] + ], + "M_G0C3_M M_G0C3H1_M": [ + [-0.146, 0.01] + ], + "M_G0C4_M M_G0C4H1_M": [ + [-0.139, 0.01] + ], + "M_G0C5_M M_G0C5H1_M": [ + [-0.166, 0.01] + ], + "M_G0C6_M M_G0C6H2_M": [ + [0.05, 0.02] + ], + "M_C1_M M_C1H1_M": [ + [-0.227, 0.01] + ], + "M_C1_M M_C1H2_M": [ + [-0.227, 0.01] + ], + "M_C2_M M_C2H1_M": [ + [-0.155, 0.01] + ], + "M_C2_M M_C2H2_M": [ + [-0.155, 0.01] + ], + "M_C3_M M_C3H1_M": [ + [-0.158, 0.02] + ], + "M_C3_M M_C3H2_M": [ + [-0.158, 0.02] + ], + "M_C4_M M_C4H1_M": [ + [-0.153, 0.02] + ], + "M_C4_M M_C4H2_M": [ + [-0.153, 0.02] + ], + "M_C5_M M_C5H1_M": [ + [-0.147, 0.02] + ], + "M_C5_M M_C5H2_M": [ + [-0.147, 0.02] + ], + "M_C6_M M_C6H1_M": [ + [-0.116, 0.02] + ], + "M_C6_M M_C6H2_M": [ + [-0.116, 0.02] + ], + "M_C7_M M_C7H1_M": [ + [-0.099, 0.02] + ], + "M_C7_M M_C7H2_M": [ + [-0.099, 0.02] + ], + "M_C8_M M_C8H1_M": [ + [0, 0.03] + ], + "M_C8_M M_C8H2_M": [ + [0, 0.03] + ], + "M_C8_M M_C8H3_M": [ + [0, 0.03] + ] +} \ No newline at end of file diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/README.yaml" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/README.yaml" new file mode 100644 index 000000000..a5b2cde50 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/README.yaml" @@ -0,0 +1,17 @@ +DOI: unpublished/hoerstelCL +TEMPERATURE: 300.5 +MOLAR_FRACTIONS: + TMCL: 0.5 + BOG: 0.5 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 2.64 +COUNTER_IONS: + TMA: TMCL +# TMA (ammonium salt) neutralized by TMA hydroxide. +# ------------------------------------------------------------- +# Water is added up to ~21w/P which correspond to 15 water per +# headgroup (if we consider bOG have 1 head and CL has 2 heads) diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/TMCL_Order_Parameters.dat" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/TMCL_Order_Parameters.dat" new file mode 100644 index 000000000..fe3f06efb --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/TMCL_Order_Parameters.dat" @@ -0,0 +1,137 @@ +# TMCL +# g13 = M_G01 / G03 +# g2 = M_G02 +# g1s = M_G11 / G21 +# g2s = M_G +# g3s = M_ +#label carbon hydrogen Order_Parameter_1 error +#Atom Atom Average OP OP stem +M_G01_M M_G01H1_M 0.118 0.01 +M_G01_M M_G01H2_M 0.118 0.01 +M_G02_M M_G02H1_M 0.129 0.01 +M_G03_M M_G03H1_M 0.118 0.01 +M_G03_M M_G03H2_M 0.118 0.02 +# side 1 +M_G13_M M_G13H1_M -0.223 0.01 +M_G13_M M_G13H2_M -0.223 0.01 +M_G12_M M_G12H1_M -0.197 0.01 +M_G11_M M_G11H1_M -0.000 0.02 +M_G11_M M_G11H2_M -0.129 0.01 +# side 2 +M_G23_M M_G23H1_M -0.223 0.01 +M_G23_M M_G23H2_M -0.223 0.01 +M_G22_M M_G22H1_M -0.197 0.01 +M_G21_M M_G21H1_M -0.000 0.02 +M_G21_M M_G21H2_M -0.129 0.01 +# L-tails sn-2 +M_G22C3_M M_G22C3H1_M -0.092 0.01 +M_G22C3_M M_G22C3H2_M -0.143 0.01 +M_G22C4_M M_G22C4H1_M -0.183 0.01 +M_G22C4_M M_G22C4H2_M -0.192 0.01 +M_G22C5_M M_G22C5H1_M -0.189 0.01 +M_G22C5_M M_G22C5H2_M -0.193 0.01 +M_G22C6_M M_G22C6H1_M -0.187 0.01 +M_G22C6_M M_G22C6H2_M -0.189 0.01 +M_G22C7_M M_G22C7H1_M -0.177 0.02 +M_G22C7_M M_G22C7H2_M -0.177 0.02 +M_G22C8_M M_G22C8H1_M -0.165 0.02 +M_G22C8_M M_G22C8H2_M -0.165 0.02 +M_G22C9_M M_G22C9H1_M -0.150 0.02 +M_G22C9_M M_G22C9H2_M -0.150 0.02 +M_G22C10_M M_G22C10H1_M -0.142 0.02 +M_G22C10_M M_G22C10H2_M -0.142 0.02 +M_G22C11_M M_G22C11H1_M -0.127 0.02 +M_G22C11_M M_G22C11H2_M -0.127 0.02 +M_G22C12_M M_G22C12H1_M -0.121 0.02 +M_G22C12_M M_G22C12H2_M -0.121 0.02 +M_G22C13_M M_G22C13H1_M -0.101 0.01 +M_G22C13_M M_G22C13H2_M -0.101 0.01 +M_G22C14_M M_G22C14H1_M -0.078 0.01 +M_G22C14_M M_G22C14H2_M -0.078 0.01 +M_G22C15_M M_G22C15H1_M 0 0.03 +M_G22C15_M M_G22C15H2_M 0 0.03 +M_G22C15_M M_G22C15H3_M 0 0.03 +# L-tail sn-1 +M_G21C3_M M_G21C3H1_M -0.212 0.01 +M_G21C3_M M_G21C3H2_M -0.212 0.01 +M_G21C4_M M_G21C4H1_M -0.183 0.01 +M_G21C4_M M_G21C4H2_M -0.192 0.01 +M_G21C5_M M_G21C5H1_M -0.189 0.01 +M_G21C5_M M_G21C5H2_M -0.193 0.01 +M_G21C6_M M_G21C6H1_M -0.187 0.01 +M_G21C6_M M_G21C6H2_M -0.189 0.01 +M_G21C7_M M_G21C7H1_M -0.177 0.02 +M_G21C7_M M_G21C7H2_M -0.177 0.02 +M_G21C8_M M_G21C8H1_M -0.165 0.02 +M_G21C8_M M_G21C8H2_M -0.165 0.02 +M_G21C9_M M_G21C9H1_M -0.150 0.02 +M_G21C9_M M_G21C9H2_M -0.150 0.02 +M_G21C10_M M_G21C10H1_M -0.142 0.02 +M_G21C10_M M_G21C10H1_M -0.142 0.02 +M_G21C11_M M_G21C11H1_M -0.127 0.02 +M_G21C11_M M_G21C11H2_M -0.127 0.02 +M_G21C12_M M_G21C12H1_M -0.121 0.02 +M_G21C12_M M_G21C12H2_M -0.121 0.02 +M_G21C13_M M_G21C13H1_M -0.101 0.01 +M_G21C13_M M_G21C13H2_M -0.101 0.01 +M_G21C14_M M_G21C14H1_M -0.078 0.01 +M_G21C14_M M_G21C14H2_M -0.078 0.01 +M_G21C15_M M_G21C15H1_M 0 0.03 +M_G21C15_M M_G21C15H2_M 0 0.03 +M_G21C15_M M_G21C15H3_M 0 0.03 +# L-tail sn-2 +M_G12C3_M M_G12C3H1_M -0.092 0.01 +M_G12C3_M M_G12C3H2_M -0.143 0.01 +M_G12C4_M M_G12C4H1_M -0.183 0.01 +M_G12C4_M M_G12C4H2_M -0.192 0.01 +M_G12C5_M M_G12C5H1_M -0.189 0.01 +M_G12C5_M M_G12C5H2_M -0.193 0.01 +M_G12C6_M M_G12C6H1_M -0.187 0.01 +M_G12C6_M M_G12C6H2_M -0.189 0.01 +M_G12C7_M M_G12C7H1_M -0.177 0.02 +M_G12C7_M M_G12C7H2_M -0.177 0.02 +M_G12C8_M M_G12C8H1_M -0.165 0.02 +M_G12C8_M M_G12C8H2_M -0.165 0.02 +M_G12C9_M M_G12C9H1_M -0.150 0.02 +M_G12C9_M M_G12C9H2_M -0.150 0.02 +M_G12C10_M M_G12C10H1_M -0.142 0.02 +M_G12C10_M M_G12C10H2_M -0.142 0.02 +M_G12C11_M M_G12C11H1_M -0.127 0.02 +M_G12C11_M M_G12C11H2_M -0.127 0.02 +M_G12C12_M M_G12C12H1_M -0.121 0.02 +M_G12C12_M M_G12C12H2_M -0.121 0.02 +M_G12C13_M M_G12C13H1_M -0.101 0.01 +M_G12C13_M M_G12C13H2_M -0.101 0.01 +M_G12C14_M M_G12C14H1_M -0.078 0.01 +M_G12C14_M M_G12C14H2_M -0.078 0.01 +M_G12C15_M M_G12C15H1_M 0 0.03 +M_G12C15_M M_G12C15H2_M 0 0.03 +M_G12C15_M M_G12C15H3_M 0 0.03 +# L-tail sn-1 +M_G11C3_M M_G11C3H1_M -0.212 0.01 +M_G11C3_M M_G11C3H2_M -0.212 0.01 +M_G11C4_M M_G11C4H1_M -0.183 0.01 +M_G11C4_M M_G11C4H2_M -0.192 0.01 +M_G11C5_M M_G11C5H1_M -0.189 0.01 +M_G11C5_M M_G11C5H2_M -0.193 0.01 +M_G11C6_M M_G11C6H1_M -0.187 0.01 +M_G11C6_M M_G11C6H2_M -0.189 0.01 +M_G11C7_M M_G11C7H1_M -0.177 0.02 +M_G11C7_M M_G11C7H2_M -0.177 0.02 +M_G11C8_M M_G11C8H1_M -0.165 0.02 +M_G11C8_M M_G11C8H2_M -0.165 0.02 +M_G11C9_M M_G11C9H1_M -0.150 0.02 +M_G11C9_M M_G11C9H2_M -0.150 0.02 +M_G11C10_M M_G11C10H1_M -0.142 0.02 +M_G11C10_M M_G11C10H2_M -0.142 0.02 +M_G11C11_M M_G11C11H1_M -0.127 0.02 +M_G11C11_M M_G11C11H2_M -0.127 0.02 +M_G11C12_M M_G11C12H1_M -0.121 0.02 +M_G11C12_M M_G11C12H2_M -0.121 0.02 +M_G11C13_M M_G11C13H1_M -0.101 0.01 +M_G11C13_M M_G11C13H2_M -0.101 0.01 +M_G11C14_M M_G11C14H1_M -0.078 0.01 +M_G11C14_M M_G11C14H2_M -0.078 0.01 +M_G11C15_M M_G11C15H1_M 0 0.03 +M_G11C15_M M_G11C15H2_M 0 0.03 +M_G11C15_M M_G11C15H3_M 0 0.03 diff --git "a/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/TMCL_Order_Parameters.json" "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/TMCL_Order_Parameters.json" new file mode 100644 index 000000000..07f2c0673 --- /dev/null +++ "b/Data/experiments/OrderParameters/unpublished/h\303\266rstelCL/4/TMCL_Order_Parameters.json" @@ -0,0 +1,368 @@ +{ + "M_G01_M M_G01H1_M": [ + [0.118, 0.01] + ], + "M_G01_M M_G01H2_M": [ + [0.118, 0.01] + ], + "M_G02_M M_G02H1_M": [ + [0.129, 0.01] + ], + "M_G03_M M_G03H1_M": [ + [0.118, 0.01] + ], + "M_G03_M M_G03H2_M": [ + [0.118, 0.02] + ], + "M_G13_M M_G13H1_M": [ + [-0.223, 0.01] + ], + "M_G13_M M_G13H2_M": [ + [-0.223, 0.01] + ], + "M_G12_M M_G12H1_M": [ + [-0.197, 0.01] + ], + "M_G11_M M_G11H1_M": [ + [-0, 0.02] + ], + "M_G11_M M_G11H2_M": [ + [-0.129, 0.01] + ], + "M_G23_M M_G23H1_M": [ + [-0.223, 0.01] + ], + "M_G23_M M_G23H2_M": [ + [-0.223, 0.01] + ], + "M_G22_M M_G22H1_M": [ + [-0.197, 0.01] + ], + "M_G21_M M_G21H1_M": [ + [-0, 0.02] + ], + "M_G21_M M_G21H2_M": [ + [-0.129, 0.01] + ], + "M_G22C3_M M_G22C3H1_M": [ + [-0.092, 0.01] + ], + "M_G22C3_M M_G22C3H2_M": [ + [-0.143, 0.01] + ], + "M_G22C4_M M_G22C4H1_M": [ + [-0.183, 0.01] + ], + "M_G22C4_M M_G22C4H2_M": [ + [-0.192, 0.01] + ], + "M_G22C5_M M_G22C5H1_M": [ + [-0.189, 0.01] + ], + "M_G22C5_M M_G22C5H2_M": [ + [-0.193, 0.01] + ], + "M_G22C6_M M_G22C6H1_M": [ + [-0.187, 0.01] + ], + "M_G22C6_M M_G22C6H2_M": [ + [-0.189, 0.01] + ], + "M_G22C7_M M_G22C7H1_M": [ + [-0.177, 0.02] + ], + "M_G22C7_M M_G22C7H2_M": [ + [-0.177, 0.02] + ], + "M_G22C8_M M_G22C8H1_M": [ + [-0.165, 0.02] + ], + "M_G22C8_M M_G22C8H2_M": [ + [-0.165, 0.02] + ], + "M_G22C9_M M_G22C9H1_M": [ + [-0.15, 0.02] + ], + "M_G22C9_M M_G22C9H2_M": [ + [-0.15, 0.02] + ], + "M_G22C10_M M_G22C10H1_M": [ + [-0.142, 0.02] + ], + "M_G22C10_M M_G22C10H2_M": [ + [-0.142, 0.02] + ], + "M_G22C11_M M_G22C11H1_M": [ + [-0.127, 0.02] + ], + "M_G22C11_M M_G22C11H2_M": [ + [-0.127, 0.02] + ], + "M_G22C12_M M_G22C12H1_M": [ + [-0.121, 0.02] + ], + "M_G22C12_M M_G22C12H2_M": [ + [-0.121, 0.02] + ], + "M_G22C13_M M_G22C13H1_M": [ + [-0.101, 0.01] + ], + "M_G22C13_M M_G22C13H2_M": [ + [-0.101, 0.01] + ], + "M_G22C14_M M_G22C14H1_M": [ + [-0.078, 0.01] + ], + "M_G22C14_M M_G22C14H2_M": [ + [-0.078, 0.01] + ], + "M_G22C15_M M_G22C15H1_M": [ + [0, 0.03] + ], + "M_G22C15_M M_G22C15H2_M": [ + [0, 0.03] + ], + "M_G22C15_M M_G22C15H3_M": [ + [0, 0.03] + ], + "M_G21C3_M M_G21C3H1_M": [ + [-0.212, 0.01] + ], + "M_G21C3_M M_G21C3H2_M": [ + [-0.212, 0.01] + ], + "M_G21C4_M M_G21C4H1_M": [ + [-0.183, 0.01] + ], + "M_G21C4_M M_G21C4H2_M": [ + [-0.192, 0.01] + ], + "M_G21C5_M M_G21C5H1_M": [ + [-0.189, 0.01] + ], + "M_G21C5_M M_G21C5H2_M": [ + [-0.193, 0.01] + ], + "M_G21C6_M M_G21C6H1_M": [ + [-0.187, 0.01] + ], + "M_G21C6_M M_G21C6H2_M": [ + [-0.189, 0.01] + ], + "M_G21C7_M M_G21C7H1_M": [ + [-0.177, 0.02] + ], + "M_G21C7_M M_G21C7H2_M": [ + [-0.177, 0.02] + ], + "M_G21C8_M M_G21C8H1_M": [ + [-0.165, 0.02] + ], + "M_G21C8_M M_G21C8H2_M": [ + [-0.165, 0.02] + ], + "M_G21C9_M M_G21C9H1_M": [ + [-0.15, 0.02] + ], + "M_G21C9_M M_G21C9H2_M": [ + [-0.15, 0.02] + ], + "M_G21C10_M M_G21C10H1_M": [ + [-0.142, 0.02] + ], + "M_G21C11_M M_G21C11H1_M": [ + [-0.127, 0.02] + ], + "M_G21C11_M M_G21C11H2_M": [ + [-0.127, 0.02] + ], + "M_G21C12_M M_G21C12H1_M": [ + [-0.121, 0.02] + ], + "M_G21C12_M M_G21C12H2_M": [ + [-0.121, 0.02] + ], + "M_G21C13_M M_G21C13H1_M": [ + [-0.101, 0.01] + ], + "M_G21C13_M M_G21C13H2_M": [ + [-0.101, 0.01] + ], + "M_G21C14_M M_G21C14H1_M": [ + [-0.078, 0.01] + ], + "M_G21C14_M M_G21C14H2_M": [ + [-0.078, 0.01] + ], + "M_G21C15_M M_G21C15H1_M": [ + [0, 0.03] + ], + "M_G21C15_M M_G21C15H2_M": [ + [0, 0.03] + ], + "M_G21C15_M M_G21C15H3_M": [ + [0, 0.03] + ], + "M_G12C3_M M_G12C3H1_M": [ + [-0.092, 0.01] + ], + "M_G12C3_M M_G12C3H2_M": [ + [-0.143, 0.01] + ], + "M_G12C4_M M_G12C4H1_M": [ + [-0.183, 0.01] + ], + "M_G12C4_M M_G12C4H2_M": [ + [-0.192, 0.01] + ], + "M_G12C5_M M_G12C5H1_M": [ + [-0.189, 0.01] + ], + "M_G12C5_M M_G12C5H2_M": [ + [-0.193, 0.01] + ], + "M_G12C6_M M_G12C6H1_M": [ + [-0.187, 0.01] + ], + "M_G12C6_M M_G12C6H2_M": [ + [-0.189, 0.01] + ], + "M_G12C7_M M_G12C7H1_M": [ + [-0.177, 0.02] + ], + "M_G12C7_M M_G12C7H2_M": [ + [-0.177, 0.02] + ], + "M_G12C8_M M_G12C8H1_M": [ + [-0.165, 0.02] + ], + "M_G12C8_M M_G12C8H2_M": [ + [-0.165, 0.02] + ], + "M_G12C9_M M_G12C9H1_M": [ + [-0.15, 0.02] + ], + "M_G12C9_M M_G12C9H2_M": [ + [-0.15, 0.02] + ], + "M_G12C10_M M_G12C10H1_M": [ + [-0.142, 0.02] + ], + "M_G12C10_M M_G12C10H2_M": [ + [-0.142, 0.02] + ], + "M_G12C11_M M_G12C11H1_M": [ + [-0.127, 0.02] + ], + "M_G12C11_M M_G12C11H2_M": [ + [-0.127, 0.02] + ], + "M_G12C12_M M_G12C12H1_M": [ + [-0.121, 0.02] + ], + "M_G12C12_M M_G12C12H2_M": [ + [-0.121, 0.02] + ], + "M_G12C13_M M_G12C13H1_M": [ + [-0.101, 0.01] + ], + "M_G12C13_M M_G12C13H2_M": [ + [-0.101, 0.01] + ], + "M_G12C14_M M_G12C14H1_M": [ + [-0.078, 0.01] + ], + "M_G12C14_M M_G12C14H2_M": [ + [-0.078, 0.01] + ], + "M_G12C15_M M_G12C15H1_M": [ + [0, 0.03] + ], + "M_G12C15_M M_G12C15H2_M": [ + [0, 0.03] + ], + "M_G12C15_M M_G12C15H3_M": [ + [0, 0.03] + ], + "M_G11C3_M M_G11C3H1_M": [ + [-0.212, 0.01] + ], + "M_G11C3_M M_G11C3H2_M": [ + [-0.212, 0.01] + ], + "M_G11C4_M M_G11C4H1_M": [ + [-0.183, 0.01] + ], + "M_G11C4_M M_G11C4H2_M": [ + [-0.192, 0.01] + ], + "M_G11C5_M M_G11C5H1_M": [ + [-0.189, 0.01] + ], + "M_G11C5_M M_G11C5H2_M": [ + [-0.193, 0.01] + ], + "M_G11C6_M M_G11C6H1_M": [ + [-0.187, 0.01] + ], + "M_G11C6_M M_G11C6H2_M": [ + [-0.189, 0.01] + ], + "M_G11C7_M M_G11C7H1_M": [ + [-0.177, 0.02] + ], + "M_G11C7_M M_G11C7H2_M": [ + [-0.177, 0.02] + ], + "M_G11C8_M M_G11C8H1_M": [ + [-0.165, 0.02] + ], + "M_G11C8_M M_G11C8H2_M": [ + [-0.165, 0.02] + ], + "M_G11C9_M M_G11C9H1_M": [ + [-0.15, 0.02] + ], + "M_G11C9_M M_G11C9H2_M": [ + [-0.15, 0.02] + ], + "M_G11C10_M M_G11C10H1_M": [ + [-0.142, 0.02] + ], + "M_G11C10_M M_G11C10H2_M": [ + [-0.142, 0.02] + ], + "M_G11C11_M M_G11C11H1_M": [ + [-0.127, 0.02] + ], + "M_G11C11_M M_G11C11H2_M": [ + [-0.127, 0.02] + ], + "M_G11C12_M M_G11C12H1_M": [ + [-0.121, 0.02] + ], + "M_G11C12_M M_G11C12H2_M": [ + [-0.121, 0.02] + ], + "M_G11C13_M M_G11C13H1_M": [ + [-0.101, 0.01] + ], + "M_G11C13_M M_G11C13H2_M": [ + [-0.101, 0.01] + ], + "M_G11C14_M M_G11C14H1_M": [ + [-0.078, 0.01] + ], + "M_G11C14_M M_G11C14H2_M": [ + [-0.078, 0.01] + ], + "M_G11C15_M M_G11C15H1_M": [ + [0, 0.03] + ], + "M_G11C15_M M_G11C15H2_M": [ + [0, 0.03] + ], + "M_G11C15_M M_G11C15H3_M": [ + [0, 0.03] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/DMPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/DMPC_Order_Parameters.dat new file mode 100644 index 000000000..245025219 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/DMPC_Order_Parameters.dat @@ -0,0 +1,102 @@ +# PURE DMPC (315K) for control +# ------------------------------- +# Atom Average OP OP stem +# +# gamma +M_G3N6C1_M M_G3N6C1H1_M 0 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0 0.02 +M_G3N6C3_M M_G3N6C3H1_M 0 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0 0.02 +# +# beta +M_G3C5_M M_G3C5H1_M -0.024 0.01 +M_G3C5_M M_G3C5H2_M -0.024 0.01 +# +# alpha +M_G3C4_M M_G3C4H1_M 0.044 0.01 +M_G3C4_M M_G3C4H2_M 0.044 0.01 +# +# g-3 +M_G3_M M_G3H1_M -0.197 0.01 +M_G3_M M_G3H2_M -0.197 0.01 +# +# g-2 +M_G2_M M_G2H1_M -0.192 0.01 +# g-1 +M_G1_M M_G1H1_M -0.151 0.01 +M_G1_M M_G1H2_M 0.000 0.02 +# +# FATTY ACIDS +# M_G1C3_M M_G1C3H1_M -0.XXX 0.004 WEAK SIGNAL +# M_G1C3_M M_G1C3H2_M -0.XXX 0.004 WEAK SIGNAL +M_G2C3_M M_G2C3H1_M -0.151 0.01 +M_G2C3_M M_G2C3H2_M -0.063 0.01 +# 3 +M_G1C4_M M_G1C4H1_M -0.169 0.01 +M_G1C4_M M_G1C4H2_M -0.169 0.01 +M_G2C4_M M_G2C4H1_M -0.169 0.01 +M_G2C4_M M_G2C4H2_M -0.169 0.01 +# 4 +M_G1C5_M M_G1C5H1_M -0.174 0.02 +M_G1C5_M M_G1C5H2_M -0.174 0.02 +M_G2C5_M M_G2C5H1_M -0.189 0.02 +M_G2C5_M M_G2C5H2_M -0.189 0.02 +# 5 +M_G1C6_M M_G1C6H1_M -0.175 0.02 +M_G1C6_M M_G1C6H2_M -0.175 0.02 +M_G2C6_M M_G2C6H1_M -0.178 0.02 +M_G2C6_M M_G2C6H2_M -0.178 0.02 +# 6 +M_G1C7_M M_G1C7H1_M -0.154 0.01 +M_G1C7_M M_G1C7H2_M -0.154 0.01 +M_G2C7_M M_G2C7H1_M -0.154 0.01 +M_G2C7_M M_G2C7H2_M -0.154 0.01 +# 7 +M_G1C8_M M_G1C8H1_M -0.151 0.01 +M_G1C8_M M_G1C8H2_M -0.151 0.01 +M_G2C8_M M_G2C8H1_M -0.151 0.01 +M_G2C8_M M_G2C8H2_M -0.151 0.01 +# 8 +M_G1C9_M M_G1C9H1_M -0.149 0.01 +M_G1C9_M M_G1C9H2_M -0.149 0.01 +M_G2C9_M M_G2C9H1_M -0.149 0.01 +M_G2C9_M M_G2C9H2_M -0.149 0.01 +# 9 +M_G1C10_M M_G1C10H1_M -0.146 0.01 +M_G1C10_M M_G1C10H2_M -0.146 0.01 +M_G2C10_M M_G2C10H1_M -0.146 0.01 +M_G2C10_M M_G2C10H2_M -0.146 0.01 +# 10 +M_G1C11_M M_G1C11H1_M -0.119 0.01 +M_G1C11_M M_G1C11H2_M -0.119 0.01 +M_G2C11_M M_G2C11H1_M -0.119 0.01 +M_G2C11_M M_G2C11H2_M -0.119 0.01 +# 11 +M_G1C12_M M_G1C12H1_M -0.115 0.01 +M_G1C12_M M_G1C12H2_M -0.115 0.01 +M_G2C12_M M_G2C12H1_M -0.115 0.01 +M_G2C12_M M_G2C12H2_M -0.115 0.01 +# 12 +M_G1C13_M M_G1C13H1_M -0.081 0.01 +M_G1C13_M M_G1C13H2_M -0.081 0.01 +M_G2C13_M M_G2C13H1_M -0.081 0.01 +M_G2C13_M M_G2C13H2_M -0.081 0.01 +# 13 +M_G1C14_M M_G1C14H1_M -0.029 0.01 +M_G1C14_M M_G1C14H2_M -0.029 0.01 +M_G2C14_M M_G2C14H1_M -0.052 0.01 +M_G2C14_M M_G2C14H2_M -0.052 0.01 +# 14 +M_G1C15_M M_G1C15H1_M -0.010 0.02 +M_G1C15_M M_G1C15H2_M -0.010 0.02 +M_G1C15_M M_G1C15H3_M -0.010 0.02 +M_G2C15_M M_G2C15H1_M -0.010 0.02 +M_G2C15_M M_G2C15H2_M -0.010 0.02 +M_G2C15_M M_G2C15H3_M -0.010 0.02 + + diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/DMPC_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/DMPC_Order_Parameters.json new file mode 100644 index 000000000..2d3a0e3b6 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/DMPC_Order_Parameters.json @@ -0,0 +1,212 @@ +{ + "M_G3N6C1_M M_G3N6C1H1_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H2_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H3_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H1_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H2_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H3_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H1_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H2_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H3_M": [ + [0, 0.02] + ], + "M_G3C5_M M_G3C5H1_M": [ + [-0.024, 0.01] + ], + "M_G3C5_M M_G3C5H2_M": [ + [-0.024, 0.01] + ], + "M_G3C4_M M_G3C4H1_M": [ + [0.044, 0.01] + ], + "M_G3C4_M M_G3C4H2_M": [ + [0.044, 0.01] + ], + "M_G3_M M_G3H1_M": [ + [-0.197, 0.01] + ], + "M_G3_M M_G3H2_M": [ + [-0.197, 0.01] + ], + "M_G2_M M_G2H1_M": [ + [-0.192, 0.01] + ], + "M_G1_M M_G1H1_M": [ + [-0.151, 0.01] + ], + "M_G1_M M_G1H2_M": [ + [0, 0.02] + ], + "M_G2C3_M M_G2C3H1_M": [ + [-0.151, 0.01] + ], + "M_G2C3_M M_G2C3H2_M": [ + [-0.063, 0.01] + ], + "M_G1C4_M M_G1C4H1_M": [ + [-0.169, 0.01] + ], + "M_G1C4_M M_G1C4H2_M": [ + [-0.169, 0.01] + ], + "M_G2C4_M M_G2C4H1_M": [ + [-0.169, 0.01] + ], + "M_G2C4_M M_G2C4H2_M": [ + [-0.169, 0.01] + ], + "M_G1C5_M M_G1C5H1_M": [ + [-0.174, 0.02] + ], + "M_G1C5_M M_G1C5H2_M": [ + [-0.174, 0.02] + ], + "M_G2C5_M M_G2C5H1_M": [ + [-0.189, 0.02] + ], + "M_G2C5_M M_G2C5H2_M": [ + [-0.189, 0.02] + ], + "M_G1C6_M M_G1C6H1_M": [ + [-0.175, 0.02] + ], + "M_G1C6_M M_G1C6H2_M": [ + [-0.175, 0.02] + ], + "M_G2C6_M M_G2C6H1_M": [ + [-0.178, 0.02] + ], + "M_G2C6_M M_G2C6H2_M": [ + [-0.178, 0.02] + ], + "M_G1C7_M M_G1C7H1_M": [ + [-0.154, 0.01] + ], + "M_G1C7_M M_G1C7H2_M": [ + [-0.154, 0.01] + ], + "M_G2C7_M M_G2C7H1_M": [ + [-0.154, 0.01] + ], + "M_G2C7_M M_G2C7H2_M": [ + [-0.154, 0.01] + ], + "M_G1C8_M M_G1C8H1_M": [ + [-0.151, 0.01] + ], + "M_G1C8_M M_G1C8H2_M": [ + [-0.151, 0.01] + ], + "M_G2C8_M M_G2C8H1_M": [ + [-0.151, 0.01] + ], + "M_G2C8_M M_G2C8H2_M": [ + [-0.151, 0.01] + ], + "M_G1C9_M M_G1C9H1_M": [ + [-0.149, 0.01] + ], + "M_G1C9_M M_G1C9H2_M": [ + [-0.149, 0.01] + ], + "M_G2C9_M M_G2C9H1_M": [ + [-0.149, 0.01] + ], + "M_G2C9_M M_G2C9H2_M": [ + [-0.149, 0.01] + ], + "M_G1C10_M M_G1C10H1_M": [ + [-0.146, 0.01] + ], + "M_G1C10_M M_G1C10H2_M": [ + [-0.146, 0.01] + ], + "M_G2C10_M M_G2C10H1_M": [ + [-0.146, 0.01] + ], + "M_G2C10_M M_G2C10H2_M": [ + [-0.146, 0.01] + ], + "M_G1C11_M M_G1C11H1_M": [ + [-0.119, 0.01] + ], + "M_G1C11_M M_G1C11H2_M": [ + [-0.119, 0.01] + ], + "M_G2C11_M M_G2C11H1_M": [ + [-0.119, 0.01] + ], + "M_G2C11_M M_G2C11H2_M": [ + [-0.119, 0.01] + ], + "M_G1C12_M M_G1C12H1_M": [ + [-0.115, 0.01] + ], + "M_G1C12_M M_G1C12H2_M": [ + [-0.115, 0.01] + ], + "M_G2C12_M M_G2C12H1_M": [ + [-0.115, 0.01] + ], + "M_G2C12_M M_G2C12H2_M": [ + [-0.115, 0.01] + ], + "M_G1C13_M M_G1C13H1_M": [ + [-0.081, 0.01] + ], + "M_G1C13_M M_G1C13H2_M": [ + [-0.081, 0.01] + ], + "M_G2C13_M M_G2C13H1_M": [ + [-0.081, 0.01] + ], + "M_G2C13_M M_G2C13H2_M": [ + [-0.081, 0.01] + ], + "M_G1C14_M M_G1C14H1_M": [ + [-0.029, 0.01] + ], + "M_G1C14_M M_G1C14H2_M": [ + [-0.029, 0.01] + ], + "M_G2C14_M M_G2C14H1_M": [ + [-0.052, 0.01] + ], + "M_G2C14_M M_G2C14H2_M": [ + [-0.052, 0.01] + ], + "M_G1C15_M M_G1C15H1_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H2_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H3_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H1_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H2_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H3_M": [ + [-0.01, 0.02] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/README.yaml b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/README.yaml new file mode 100644 index 000000000..317bed0b2 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/1/README.yaml @@ -0,0 +1,11 @@ +DOI: unpublished/nesterenkoDMPCbOG +TEMPERATURE: 315 +MOLAR_FRACTIONS: + DMPC: 1 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 'full hydration' +COUNTER_IONS: diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/BOG_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/BOG_Order_Parameters.dat new file mode 100644 index 000000000..69fb8ecf8 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/BOG_Order_Parameters.dat @@ -0,0 +1,33 @@ +# DMPC:BOG 2:1 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +M_G0C1_M M_G0C1H1_M -0.160 0.01 +M_G0C2_M M_G0C2H1_M -0.175 0.01 +M_G0C3_M M_G0C3H1_M -0.158 0.01 +M_G0C4_M M_G0C4H1_M -0.149 0.01 +M_G0C5_M M_G0C5H1_M -0.183 0.01 +# weak signal for this proton +# M_G0C6_M M_G0C6H1_M +0.18067215496948513 0.004037679481347123 +M_G0C6_M M_G0C6H2_M +0.05 0.02 +M_C1_M M_C1H1_M -0.229 0.01 +M_C1_M M_C1H2_M -0.229 0.01 +M_C2_M M_C2H1_M -0.163 0.01 +M_C2_M M_C2H2_M -0.163 0.01 +# these points are indistinguishable +M_C3_M M_C3H1_M -0.160 0.02 +M_C3_M M_C3H2_M -0.160 0.02 +M_C4_M M_C4H1_M -0.160 0.02 +M_C4_M M_C4H2_M -0.160 0.02 +M_C5_M M_C5H1_M -0.160 0.02 +M_C5_M M_C5H2_M -0.160 0.02 +# ..up to here +M_C6_M M_C6H1_M -0.135 0.01 +M_C6_M M_C6H2_M -0.135 0.01 +M_C7_M M_C7H1_M -0.115 0.01 +M_C7_M M_C7H2_M -0.115 0.01 +# C8 points are obtained from the experiment +# with d54-DMPC +M_C8_M M_C8H1_M -0.021 0.01 +M_C8_M M_C8H2_M -0.021 0.01 +M_C8_M M_C8H3_M -0.021 0.01 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/BOG_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/BOG_Order_Parameters.json new file mode 100644 index 000000000..cff67d18a --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/BOG_Order_Parameters.json @@ -0,0 +1,71 @@ +{ + "M_G0C1_M M_G0C1H1_M": [ + [-0.16, 0.01] + ], + "M_G0C2_M M_G0C2H1_M": [ + [-0.175, 0.01] + ], + "M_G0C3_M M_G0C3H1_M": [ + [-0.158, 0.01] + ], + "M_G0C4_M M_G0C4H1_M": [ + [-0.149, 0.01] + ], + "M_G0C5_M M_G0C5H1_M": [ + [-0.183, 0.01] + ], + "M_G0C6_M M_G0C6H2_M": [ + [0.05, 0.02] + ], + "M_C1_M M_C1H1_M": [ + [-0.229, 0.01] + ], + "M_C1_M M_C1H2_M": [ + [-0.229, 0.01] + ], + "M_C2_M M_C2H1_M": [ + [-0.163, 0.01] + ], + "M_C2_M M_C2H2_M": [ + [-0.163, 0.01] + ], + "M_C3_M M_C3H1_M": [ + [-0.16, 0.02] + ], + "M_C3_M M_C3H2_M": [ + [-0.16, 0.02] + ], + "M_C4_M M_C4H1_M": [ + [-0.16, 0.02] + ], + "M_C4_M M_C4H2_M": [ + [-0.16, 0.02] + ], + "M_C5_M M_C5H1_M": [ + [-0.16, 0.02] + ], + "M_C5_M M_C5H2_M": [ + [-0.16, 0.02] + ], + "M_C6_M M_C6H1_M": [ + [-0.135, 0.01] + ], + "M_C6_M M_C6H2_M": [ + [-0.135, 0.01] + ], + "M_C7_M M_C7H1_M": [ + [-0.115, 0.01] + ], + "M_C7_M M_C7H2_M": [ + [-0.115, 0.01] + ], + "M_C8_M M_C8H1_M": [ + [-0.021, 0.01] + ], + "M_C8_M M_C8H2_M": [ + [-0.021, 0.01] + ], + "M_C8_M M_C8H3_M": [ + [-0.021, 0.01] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/DMPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/DMPC_Order_Parameters.dat new file mode 100644 index 000000000..04df4d2be --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/DMPC_Order_Parameters.dat @@ -0,0 +1,102 @@ +# DMPC:BOG 2:1 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +# gamma +M_G3N6C1_M M_G3N6C1H1_M 0 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0 0.02 +M_G3N6C3_M M_G3N6C3H1_M 0 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0 0.02 +# +# beta +M_G3C5_M M_G3C5H1_M -0.047 0.01 +M_G3C5_M M_G3C5H2_M -0.047 0.01 +# +# alpha +M_G3C4_M M_G3C4H1_M 0.050 0.01 +M_G3C4_M M_G3C4H2_M 0.050 0.01 +# +# g-3 +M_G3_M M_G3H1_M -0.229 0.01 +M_G3_M M_G3H2_M -0.229 0.01 +# +# g-2 +M_G2_M M_G2H1_M -0.197 0.01 +# g-1 +M_G1_M M_G1H1_M -0.162 0.01 +M_G1_M M_G1H2_M 0.000 0.02 +# +# FATTY ACIDS +M_G1C3_M M_G1C3H1_M -0.217 0.01 +M_G1C3_M M_G1C3H2_M -0.217 0.01 +M_G2C3_M M_G2C3H1_M -0.141 0.01 +M_G2C3_M M_G2C3H2_M -0.092 0.01 +# 3 +M_G1C4_M M_G1C4H1_M -0.189 0.01 +M_G1C4_M M_G1C4H2_M -0.189 0.01 +M_G2C4_M M_G2C4H1_M -0.203 0.01 +M_G2C4_M M_G2C4H2_M -0.203 0.01 +# 4 +M_G1C5_M M_G1C5H1_M -0.201 0.02 +M_G1C5_M M_G1C5H2_M -0.201 0.02 +M_G2C5_M M_G2C5H1_M -0.208 0.02 +M_G2C5_M M_G2C5H2_M -0.208 0.02 +# 5 +M_G1C6_M M_G1C6H1_M -0.200 0.02 +M_G1C6_M M_G1C6H2_M -0.200 0.02 +M_G2C6_M M_G2C6H1_M -0.206 0.02 +M_G2C6_M M_G2C6H2_M -0.206 0.02 +# 6 +M_G1C7_M M_G1C7H1_M -0.181 0.01 +M_G1C7_M M_G1C7H2_M -0.181 0.01 +M_G2C7_M M_G2C7H1_M -0.181 0.01 +M_G2C7_M M_G2C7H2_M -0.181 0.01 +# 7 +M_G1C8_M M_G1C8H1_M -0.173 0.01 +M_G1C8_M M_G1C8H2_M -0.173 0.01 +M_G2C8_M M_G2C8H1_M -0.173 0.01 +M_G2C8_M M_G2C8H2_M -0.173 0.01 +# 8 +M_G1C9_M M_G1C9H1_M -0.158 0.01 +M_G1C9_M M_G1C9H2_M -0.158 0.01 +M_G2C9_M M_G2C9H1_M -0.158 0.01 +M_G2C9_M M_G2C9H2_M -0.158 0.01 +# 9 +M_G1C10_M M_G1C10H1_M -0.150 0.01 +M_G1C10_M M_G1C10H2_M -0.150 0.01 +M_G2C10_M M_G2C10H1_M -0.150 0.01 +M_G2C10_M M_G2C10H2_M -0.150 0.01 +# 10 +M_G1C11_M M_G1C11H1_M -0.142 0.01 +M_G1C11_M M_G1C11H2_M -0.142 0.01 +M_G2C11_M M_G2C11H1_M -0.142 0.01 +M_G2C11_M M_G2C11H2_M -0.142 0.01 +# 11 +M_G1C12_M M_G1C12H1_M -0.125 0.01 +M_G1C12_M M_G1C12H2_M -0.125 0.01 +M_G2C12_M M_G2C12H1_M -0.125 0.01 +M_G2C12_M M_G2C12H2_M -0.125 0.01 +# 12 +M_G1C13_M M_G1C13H1_M -0.112 0.01 +M_G1C13_M M_G1C13H2_M -0.112 0.01 +M_G2C13_M M_G2C13H1_M -0.112 0.01 +M_G2C13_M M_G2C13H2_M -0.112 0.01 +# 13 +M_G1C14_M M_G1C14H1_M -0.084 0.01 +M_G1C14_M M_G1C14H2_M -0.084 0.01 +M_G2C14_M M_G2C14H1_M -0.084 0.01 +M_G2C14_M M_G2C14H2_M -0.084 0.01 +# 14 +M_G1C15_M M_G1C15H1_M -0.010 0.02 +M_G1C15_M M_G1C15H2_M -0.010 0.02 +M_G1C15_M M_G1C15H3_M -0.010 0.02 +M_G2C15_M M_G2C15H1_M -0.010 0.02 +M_G2C15_M M_G2C15H2_M -0.010 0.02 +M_G2C15_M M_G2C15H3_M -0.010 0.02 + + diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/DMPC_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/DMPC_Order_Parameters.json new file mode 100644 index 000000000..1efca7bd7 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/DMPC_Order_Parameters.json @@ -0,0 +1,218 @@ +{ + "M_G3N6C1_M M_G3N6C1H1_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H2_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H3_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H1_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H2_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H3_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H1_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H2_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H3_M": [ + [0, 0.02] + ], + "M_G3C5_M M_G3C5H1_M": [ + [-0.047, 0.01] + ], + "M_G3C5_M M_G3C5H2_M": [ + [-0.047, 0.01] + ], + "M_G3C4_M M_G3C4H1_M": [ + [0.05, 0.01] + ], + "M_G3C4_M M_G3C4H2_M": [ + [0.05, 0.01] + ], + "M_G3_M M_G3H1_M": [ + [-0.229, 0.01] + ], + "M_G3_M M_G3H2_M": [ + [-0.229, 0.01] + ], + "M_G2_M M_G2H1_M": [ + [-0.197, 0.01] + ], + "M_G1_M M_G1H1_M": [ + [-0.162, 0.01] + ], + "M_G1_M M_G1H2_M": [ + [0, 0.02] + ], + "M_G1C3_M M_G1C3H1_M": [ + [-0.217, 0.01] + ], + "M_G1C3_M M_G1C3H2_M": [ + [-0.217, 0.01] + ], + "M_G2C3_M M_G2C3H1_M": [ + [-0.141, 0.01] + ], + "M_G2C3_M M_G2C3H2_M": [ + [-0.092, 0.01] + ], + "M_G1C4_M M_G1C4H1_M": [ + [-0.189, 0.01] + ], + "M_G1C4_M M_G1C4H2_M": [ + [-0.189, 0.01] + ], + "M_G2C4_M M_G2C4H1_M": [ + [-0.203, 0.01] + ], + "M_G2C4_M M_G2C4H2_M": [ + [-0.203, 0.01] + ], + "M_G1C5_M M_G1C5H1_M": [ + [-0.201, 0.02] + ], + "M_G1C5_M M_G1C5H2_M": [ + [-0.201, 0.02] + ], + "M_G2C5_M M_G2C5H1_M": [ + [-0.208, 0.02] + ], + "M_G2C5_M M_G2C5H2_M": [ + [-0.208, 0.02] + ], + "M_G1C6_M M_G1C6H1_M": [ + [-0.2, 0.02] + ], + "M_G1C6_M M_G1C6H2_M": [ + [-0.2, 0.02] + ], + "M_G2C6_M M_G2C6H1_M": [ + [-0.206, 0.02] + ], + "M_G2C6_M M_G2C6H2_M": [ + [-0.206, 0.02] + ], + "M_G1C7_M M_G1C7H1_M": [ + [-0.181, 0.01] + ], + "M_G1C7_M M_G1C7H2_M": [ + [-0.181, 0.01] + ], + "M_G2C7_M M_G2C7H1_M": [ + [-0.181, 0.01] + ], + "M_G2C7_M M_G2C7H2_M": [ + [-0.181, 0.01] + ], + "M_G1C8_M M_G1C8H1_M": [ + [-0.173, 0.01] + ], + "M_G1C8_M M_G1C8H2_M": [ + [-0.173, 0.01] + ], + "M_G2C8_M M_G2C8H1_M": [ + [-0.173, 0.01] + ], + "M_G2C8_M M_G2C8H2_M": [ + [-0.173, 0.01] + ], + "M_G1C9_M M_G1C9H1_M": [ + [-0.158, 0.01] + ], + "M_G1C9_M M_G1C9H2_M": [ + [-0.158, 0.01] + ], + "M_G2C9_M M_G2C9H1_M": [ + [-0.158, 0.01] + ], + "M_G2C9_M M_G2C9H2_M": [ + [-0.158, 0.01] + ], + "M_G1C10_M M_G1C10H1_M": [ + [-0.15, 0.01] + ], + "M_G1C10_M M_G1C10H2_M": [ + [-0.15, 0.01] + ], + "M_G2C10_M M_G2C10H1_M": [ + [-0.15, 0.01] + ], + "M_G2C10_M M_G2C10H2_M": [ + [-0.15, 0.01] + ], + "M_G1C11_M M_G1C11H1_M": [ + [-0.142, 0.01] + ], + "M_G1C11_M M_G1C11H2_M": [ + [-0.142, 0.01] + ], + "M_G2C11_M M_G2C11H1_M": [ + [-0.142, 0.01] + ], + "M_G2C11_M M_G2C11H2_M": [ + [-0.142, 0.01] + ], + "M_G1C12_M M_G1C12H1_M": [ + [-0.125, 0.01] + ], + "M_G1C12_M M_G1C12H2_M": [ + [-0.125, 0.01] + ], + "M_G2C12_M M_G2C12H1_M": [ + [-0.125, 0.01] + ], + "M_G2C12_M M_G2C12H2_M": [ + [-0.125, 0.01] + ], + "M_G1C13_M M_G1C13H1_M": [ + [-0.112, 0.01] + ], + "M_G1C13_M M_G1C13H2_M": [ + [-0.112, 0.01] + ], + "M_G2C13_M M_G2C13H1_M": [ + [-0.112, 0.01] + ], + "M_G2C13_M M_G2C13H2_M": [ + [-0.112, 0.01] + ], + "M_G1C14_M M_G1C14H1_M": [ + [-0.084, 0.01] + ], + "M_G1C14_M M_G1C14H2_M": [ + [-0.084, 0.01] + ], + "M_G2C14_M M_G2C14H1_M": [ + [-0.084, 0.01] + ], + "M_G2C14_M M_G2C14H2_M": [ + [-0.084, 0.01] + ], + "M_G1C15_M M_G1C15H1_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H2_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H3_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H1_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H2_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H3_M": [ + [-0.01, 0.02] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/README.yaml b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/README.yaml new file mode 100644 index 000000000..a04b4166b --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/2/README.yaml @@ -0,0 +1,14 @@ +DOI: unpublished/nesterenkoDMPCbOG +TEMPERATURE: 298 +MOLAR_FRACTIONS: + DMPC: 0.67 + BOG: 0.33 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 4.4 +# 2:1 DMPC:betaOG system +# 32 mass % water +COUNTER_IONS: diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/BOG_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/BOG_Order_Parameters.dat new file mode 100644 index 000000000..1b0b4e581 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/BOG_Order_Parameters.dat @@ -0,0 +1,32 @@ +# DMPC:BOG 3:2 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +M_G0C1_M M_G0C1H1_M -0.166 0.01 +M_G0C2_M M_G0C2H1_M -0.183 0.01 +M_G0C3_M M_G0C3H1_M -0.163 0.01 +M_G0C4_M M_G0C4H1_M -0.155 0.01 +M_G0C5_M M_G0C5H1_M -0.183 0.01 +# weak signal for this proton +M_G0C6_M M_G0C6H1_M +0.305 0.01 +M_G0C6_M M_G0C6H2_M +0.05 0.02 +M_C1_M M_C1H1_M -0.220 0.01 +M_C1_M M_C1H2_M -0.220 0.01 +M_C2_M M_C2H1_M -0.166 0.01 +M_C2_M M_C2H2_M -0.166 0.01 +# these points are indistinguishable +M_C3_M M_C3H1_M -0.161 0.02 +M_C3_M M_C3H2_M -0.161 0.02 +M_C4_M M_C4H1_M -0.161 0.02 +M_C4_M M_C4H2_M -0.161 0.02 +M_C5_M M_C5H1_M -0.161 0.02 +M_C5_M M_C5H2_M -0.161 0.02 +# ..up to here +M_C6_M M_C6H1_M -0.138 0.01 +M_C6_M M_C6H2_M -0.138 0.01 +M_C7_M M_C7H1_M -0.119 0.01 +M_C7_M M_C7H2_M -0.119 0.01 +# C8 points are hindered with C14 of DMPC +M_C8_M M_C8H1_M -0.020 0.03 +M_C8_M M_C8H2_M -0.020 0.03 +M_C8_M M_C8H3_M -0.020 0.03 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/BOG_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/BOG_Order_Parameters.json new file mode 100644 index 000000000..dc64358c0 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/BOG_Order_Parameters.json @@ -0,0 +1,74 @@ +{ + "M_G0C1_M M_G0C1H1_M": [ + [-0.166, 0.01] + ], + "M_G0C2_M M_G0C2H1_M": [ + [-0.183, 0.01] + ], + "M_G0C3_M M_G0C3H1_M": [ + [-0.163, 0.01] + ], + "M_G0C4_M M_G0C4H1_M": [ + [-0.155, 0.01] + ], + "M_G0C5_M M_G0C5H1_M": [ + [-0.183, 0.01] + ], + "M_G0C6_M M_G0C6H1_M": [ + [0.305, 0.01] + ], + "M_G0C6_M M_G0C6H2_M": [ + [0.05, 0.02] + ], + "M_C1_M M_C1H1_M": [ + [-0.22, 0.01] + ], + "M_C1_M M_C1H2_M": [ + [-0.22, 0.01] + ], + "M_C2_M M_C2H1_M": [ + [-0.166, 0.01] + ], + "M_C2_M M_C2H2_M": [ + [-0.166, 0.01] + ], + "M_C3_M M_C3H1_M": [ + [-0.161, 0.02] + ], + "M_C3_M M_C3H2_M": [ + [-0.161, 0.02] + ], + "M_C4_M M_C4H1_M": [ + [-0.161, 0.02] + ], + "M_C4_M M_C4H2_M": [ + [-0.161, 0.02] + ], + "M_C5_M M_C5H1_M": [ + [-0.161, 0.02] + ], + "M_C5_M M_C5H2_M": [ + [-0.161, 0.02] + ], + "M_C6_M M_C6H1_M": [ + [-0.138, 0.01] + ], + "M_C6_M M_C6H2_M": [ + [-0.138, 0.01] + ], + "M_C7_M M_C7H1_M": [ + [-0.119, 0.01] + ], + "M_C7_M M_C7H2_M": [ + [-0.119, 0.01] + ], + "M_C8_M M_C8H1_M": [ + [-0.02, 0.03] + ], + "M_C8_M M_C8H2_M": [ + [-0.02, 0.03] + ], + "M_C8_M M_C8H3_M": [ + [-0.02, 0.03] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/DMPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/DMPC_Order_Parameters.dat new file mode 100644 index 000000000..7810384d5 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/DMPC_Order_Parameters.dat @@ -0,0 +1,102 @@ +# DMPC:BOG 3:2 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +# gamma +M_G3N6C1_M M_G3N6C1H1_M 0 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0 0.02 +M_G3N6C3_M M_G3N6C3H1_M 0 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0 0.02 +# +# beta +M_G3C5_M M_G3C5H1_M -0.044 0.01 +M_G3C5_M M_G3C5H2_M -0.044 0.01 +# +# alpha +M_G3C4_M M_G3C4H1_M 0.047 0.01 +M_G3C4_M M_G3C4H2_M 0.047 0.01 +# +# g-3 +M_G3_M M_G3H1_M -0.225 0.01 +M_G3_M M_G3H2_M -0.244 0.01 +# +# g-2 +M_G2_M M_G2H1_M -0.200 0.01 +# g-1 +M_G1_M M_G1H1_M -0.152 0.01 +M_G1_M M_G1H2_M 0.000 0.02 +# +# FATTY ACIDS +M_G1C3_M M_G1C3H1_M -0.214 0.01 +M_G1C3_M M_G1C3H2_M -0.214 0.01 +M_G2C3_M M_G2C3H1_M -0.143 0.01 +M_G2C3_M M_G2C3H2_M -0.092 0.01 +# 3 +M_G1C4_M M_G1C4H1_M -0.186 0.01 +M_G1C4_M M_G1C4H2_M -0.186 0.01 +M_G2C4_M M_G2C4H1_M -0.200 0.01 +M_G2C4_M M_G2C4H2_M -0.200 0.01 +# 4 +M_G1C5_M M_G1C5H1_M -0.192 0.02 +M_G1C5_M M_G1C5H2_M -0.192 0.02 +M_G2C5_M M_G2C5H1_M -0.197 0.02 +M_G2C5_M M_G2C5H2_M -0.197 0.02 +# 5 +M_G1C6_M M_G1C6H1_M -0.188 0.02 +M_G1C6_M M_G1C6H2_M -0.188 0.02 +M_G2C6_M M_G2C6H1_M -0.191 0.02 +M_G2C6_M M_G2C6H2_M -0.191 0.02 +# 6 +M_G1C7_M M_G1C7H1_M -0.170 0.01 +M_G1C7_M M_G1C7H2_M -0.170 0.01 +M_G2C7_M M_G2C7H1_M -0.170 0.01 +M_G2C7_M M_G2C7H2_M -0.170 0.01 +# 7 +M_G1C8_M M_G1C8H1_M -0.164 0.01 +M_G1C8_M M_G1C8H2_M -0.164 0.01 +M_G2C8_M M_G2C8H1_M -0.164 0.01 +M_G2C8_M M_G2C8H2_M -0.164 0.01 +# 8 +M_G1C9_M M_G1C9H1_M -0.142 0.01 +M_G1C9_M M_G1C9H2_M -0.142 0.01 +M_G2C9_M M_G2C9H1_M -0.142 0.01 +M_G2C9_M M_G2C9H2_M -0.142 0.01 +# 9 +M_G1C10_M M_G1C10H1_M -0.137 0.01 +M_G1C10_M M_G1C10H2_M -0.137 0.01 +M_G2C10_M M_G2C10H1_M -0.137 0.01 +M_G2C10_M M_G2C10H2_M -0.137 0.01 +# 10 +M_G1C11_M M_G1C11H1_M -0.124 0.01 +M_G1C11_M M_G1C11H2_M -0.124 0.01 +M_G2C11_M M_G2C11H1_M -0.124 0.01 +M_G2C11_M M_G2C11H2_M -0.124 0.01 +# 11 +M_G1C12_M M_G1C12H1_M -0.118 0.01 +M_G1C12_M M_G1C12H2_M -0.118 0.01 +M_G2C12_M M_G2C12H1_M -0.118 0.01 +M_G2C12_M M_G2C12H2_M -0.118 0.01 +# 12 +M_G1C13_M M_G1C13H1_M -0.104 0.01 +M_G1C13_M M_G1C13H2_M -0.104 0.01 +M_G2C13_M M_G2C13H1_M -0.104 0.01 +M_G2C13_M M_G2C13H2_M -0.104 0.01 +# 13 +M_G1C14_M M_G1C14H1_M -0.078 0.01 +M_G1C14_M M_G1C14H2_M -0.078 0.01 +M_G2C14_M M_G2C14H1_M -0.078 0.01 +M_G2C14_M M_G2C14H2_M -0.078 0.01 +# 14 +M_G1C15_M M_G1C15H1_M -0.010 0.02 +M_G1C15_M M_G1C15H2_M -0.010 0.02 +M_G1C15_M M_G1C15H3_M -0.010 0.02 +M_G2C15_M M_G2C15H1_M -0.010 0.02 +M_G2C15_M M_G2C15H2_M -0.010 0.02 +M_G2C15_M M_G2C15H3_M -0.010 0.02 + + diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/DMPC_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/DMPC_Order_Parameters.json new file mode 100644 index 000000000..753a8e802 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/DMPC_Order_Parameters.json @@ -0,0 +1,218 @@ +{ + "M_G3N6C1_M M_G3N6C1H1_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H2_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H3_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H1_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H2_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H3_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H1_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H2_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H3_M": [ + [0, 0.02] + ], + "M_G3C5_M M_G3C5H1_M": [ + [-0.044, 0.01] + ], + "M_G3C5_M M_G3C5H2_M": [ + [-0.044, 0.01] + ], + "M_G3C4_M M_G3C4H1_M": [ + [0.047, 0.01] + ], + "M_G3C4_M M_G3C4H2_M": [ + [0.047, 0.01] + ], + "M_G3_M M_G3H1_M": [ + [-0.225, 0.01] + ], + "M_G3_M M_G3H2_M": [ + [-0.244, 0.01] + ], + "M_G2_M M_G2H1_M": [ + [-0.2, 0.01] + ], + "M_G1_M M_G1H1_M": [ + [-0.152, 0.01] + ], + "M_G1_M M_G1H2_M": [ + [0, 0.02] + ], + "M_G1C3_M M_G1C3H1_M": [ + [-0.214, 0.01] + ], + "M_G1C3_M M_G1C3H2_M": [ + [-0.214, 0.01] + ], + "M_G2C3_M M_G2C3H1_M": [ + [-0.143, 0.01] + ], + "M_G2C3_M M_G2C3H2_M": [ + [-0.092, 0.01] + ], + "M_G1C4_M M_G1C4H1_M": [ + [-0.186, 0.01] + ], + "M_G1C4_M M_G1C4H2_M": [ + [-0.186, 0.01] + ], + "M_G2C4_M M_G2C4H1_M": [ + [-0.2, 0.01] + ], + "M_G2C4_M M_G2C4H2_M": [ + [-0.2, 0.01] + ], + "M_G1C5_M M_G1C5H1_M": [ + [-0.192, 0.02] + ], + "M_G1C5_M M_G1C5H2_M": [ + [-0.192, 0.02] + ], + "M_G2C5_M M_G2C5H1_M": [ + [-0.197, 0.02] + ], + "M_G2C5_M M_G2C5H2_M": [ + [-0.197, 0.02] + ], + "M_G1C6_M M_G1C6H1_M": [ + [-0.188, 0.02] + ], + "M_G1C6_M M_G1C6H2_M": [ + [-0.188, 0.02] + ], + "M_G2C6_M M_G2C6H1_M": [ + [-0.191, 0.02] + ], + "M_G2C6_M M_G2C6H2_M": [ + [-0.191, 0.02] + ], + "M_G1C7_M M_G1C7H1_M": [ + [-0.17, 0.01] + ], + "M_G1C7_M M_G1C7H2_M": [ + [-0.17, 0.01] + ], + "M_G2C7_M M_G2C7H1_M": [ + [-0.17, 0.01] + ], + "M_G2C7_M M_G2C7H2_M": [ + [-0.17, 0.01] + ], + "M_G1C8_M M_G1C8H1_M": [ + [-0.164, 0.01] + ], + "M_G1C8_M M_G1C8H2_M": [ + [-0.164, 0.01] + ], + "M_G2C8_M M_G2C8H1_M": [ + [-0.164, 0.01] + ], + "M_G2C8_M M_G2C8H2_M": [ + [-0.164, 0.01] + ], + "M_G1C9_M M_G1C9H1_M": [ + [-0.142, 0.01] + ], + "M_G1C9_M M_G1C9H2_M": [ + [-0.142, 0.01] + ], + "M_G2C9_M M_G2C9H1_M": [ + [-0.142, 0.01] + ], + "M_G2C9_M M_G2C9H2_M": [ + [-0.142, 0.01] + ], + "M_G1C10_M M_G1C10H1_M": [ + [-0.137, 0.01] + ], + "M_G1C10_M M_G1C10H2_M": [ + [-0.137, 0.01] + ], + "M_G2C10_M M_G2C10H1_M": [ + [-0.137, 0.01] + ], + "M_G2C10_M M_G2C10H2_M": [ + [-0.137, 0.01] + ], + "M_G1C11_M M_G1C11H1_M": [ + [-0.124, 0.01] + ], + "M_G1C11_M M_G1C11H2_M": [ + [-0.124, 0.01] + ], + "M_G2C11_M M_G2C11H1_M": [ + [-0.124, 0.01] + ], + "M_G2C11_M M_G2C11H2_M": [ + [-0.124, 0.01] + ], + "M_G1C12_M M_G1C12H1_M": [ + [-0.118, 0.01] + ], + "M_G1C12_M M_G1C12H2_M": [ + [-0.118, 0.01] + ], + "M_G2C12_M M_G2C12H1_M": [ + [-0.118, 0.01] + ], + "M_G2C12_M M_G2C12H2_M": [ + [-0.118, 0.01] + ], + "M_G1C13_M M_G1C13H1_M": [ + [-0.104, 0.01] + ], + "M_G1C13_M M_G1C13H2_M": [ + [-0.104, 0.01] + ], + "M_G2C13_M M_G2C13H1_M": [ + [-0.104, 0.01] + ], + "M_G2C13_M M_G2C13H2_M": [ + [-0.104, 0.01] + ], + "M_G1C14_M M_G1C14H1_M": [ + [-0.078, 0.01] + ], + "M_G1C14_M M_G1C14H2_M": [ + [-0.078, 0.01] + ], + "M_G2C14_M M_G2C14H1_M": [ + [-0.078, 0.01] + ], + "M_G2C14_M M_G2C14H2_M": [ + [-0.078, 0.01] + ], + "M_G1C15_M M_G1C15H1_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H2_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H3_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H1_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H2_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H3_M": [ + [-0.01, 0.02] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/README.yaml b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/README.yaml new file mode 100644 index 000000000..a331b2e0a --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/3/README.yaml @@ -0,0 +1,14 @@ +DOI: unpublished/nesterenkoDMPCbOG +TEMPERATURE: 298 +MOLAR_FRACTIONS: + DMPC: 0.6 + BOG: 0.4 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 5.3 +# 3:2 DMPC:betaOG system +# 26 mass % water +COUNTER_IONS: diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/BOG_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/BOG_Order_Parameters.dat new file mode 100644 index 000000000..026c4047f --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/BOG_Order_Parameters.dat @@ -0,0 +1,33 @@ +# DMPC:BOG 3:2 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +M_G0C1_M M_G0C1H1_M -0.166 0.01 +M_G0C2_M M_G0C2H1_M -0.183 0.01 +M_G0C3_M M_G0C3H1_M -0.163 0.01 +M_G0C4_M M_G0C4H1_M -0.162 0.01 +M_G0C5_M M_G0C5H1_M -0.186 0.01 +# weak signal for this proton +M_G0C6_M M_G0C6H1_M +0.307 0.01 +M_G0C6_M M_G0C6H2_M +0.056 0.02 +M_C1_M M_C1H1_M -0.230 0.01 +M_C1_M M_C1H2_M -0.230 0.01 +M_C2_M M_C2H1_M -0.166 0.01 +M_C2_M M_C2H2_M -0.166 0.01 +# these points are indistinguishable +M_C3_M M_C3H1_M -0.162 0.02 +M_C3_M M_C3H2_M -0.162 0.02 +M_C4_M M_C4H1_M -0.162 0.02 +M_C4_M M_C4H2_M -0.162 0.02 +M_C5_M M_C5H1_M -0.162 0.02 +M_C5_M M_C5H2_M -0.162 0.02 +# ..up to here +M_C6_M M_C6H1_M -0.129 0.01 +M_C6_M M_C6H2_M -0.129 0.01 +M_C7_M M_C7H1_M -0.107 0.01 +M_C7_M M_C7H2_M -0.107 0.01 +# C8 points are obtained from the experiment +# with d54-DMPC +M_C8_M M_C8H1_M -0.020 0.03 +M_C8_M M_C8H2_M -0.020 0.03 +M_C8_M M_C8H3_M -0.020 0.03 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/BOG_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/BOG_Order_Parameters.json new file mode 100644 index 000000000..35d128e3f --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/BOG_Order_Parameters.json @@ -0,0 +1,74 @@ +{ + "M_G0C1_M M_G0C1H1_M": [ + [-0.166, 0.01] + ], + "M_G0C2_M M_G0C2H1_M": [ + [-0.183, 0.01] + ], + "M_G0C3_M M_G0C3H1_M": [ + [-0.163, 0.01] + ], + "M_G0C4_M M_G0C4H1_M": [ + [-0.162, 0.01] + ], + "M_G0C5_M M_G0C5H1_M": [ + [-0.186, 0.01] + ], + "M_G0C6_M M_G0C6H1_M": [ + [0.307, 0.01] + ], + "M_G0C6_M M_G0C6H2_M": [ + [0.056, 0.02] + ], + "M_C1_M M_C1H1_M": [ + [-0.23, 0.01] + ], + "M_C1_M M_C1H2_M": [ + [-0.23, 0.01] + ], + "M_C2_M M_C2H1_M": [ + [-0.166, 0.01] + ], + "M_C2_M M_C2H2_M": [ + [-0.166, 0.01] + ], + "M_C3_M M_C3H1_M": [ + [-0.162, 0.02] + ], + "M_C3_M M_C3H2_M": [ + [-0.162, 0.02] + ], + "M_C4_M M_C4H1_M": [ + [-0.162, 0.02] + ], + "M_C4_M M_C4H2_M": [ + [-0.162, 0.02] + ], + "M_C5_M M_C5H1_M": [ + [-0.162, 0.02] + ], + "M_C5_M M_C5H2_M": [ + [-0.162, 0.02] + ], + "M_C6_M M_C6H1_M": [ + [-0.129, 0.01] + ], + "M_C6_M M_C6H2_M": [ + [-0.129, 0.01] + ], + "M_C7_M M_C7H1_M": [ + [-0.107, 0.01] + ], + "M_C7_M M_C7H2_M": [ + [-0.107, 0.01] + ], + "M_C8_M M_C8H1_M": [ + [-0.02, 0.03] + ], + "M_C8_M M_C8H2_M": [ + [-0.02, 0.03] + ], + "M_C8_M M_C8H3_M": [ + [-0.02, 0.03] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/DMPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/DMPC_Order_Parameters.dat new file mode 100644 index 000000000..6ae8b1fbd --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/DMPC_Order_Parameters.dat @@ -0,0 +1,102 @@ +# DMPC:BOG 1:1 (298K) +# ------------------------------- +# Atom Average OP OP stem +# +# gamma +M_G3N6C1_M M_G3N6C1H1_M 0 0.02 +M_G3N6C1_M M_G3N6C1H2_M 0 0.02 +M_G3N6C1_M M_G3N6C1H3_M 0 0.02 +M_G3N6C2_M M_G3N6C2H1_M 0 0.02 +M_G3N6C2_M M_G3N6C2H2_M 0 0.02 +M_G3N6C2_M M_G3N6C2H3_M 0 0.02 +M_G3N6C3_M M_G3N6C3H1_M 0 0.02 +M_G3N6C3_M M_G3N6C3H2_M 0 0.02 +M_G3N6C3_M M_G3N6C3H3_M 0 0.02 +# +# beta +M_G3C5_M M_G3C5H1_M -0.050 0.01 +M_G3C5_M M_G3C5H2_M -0.050 0.01 +# +# alpha +M_G3C4_M M_G3C4H1_M 0.047 0.01 +M_G3C4_M M_G3C4H2_M 0.047 0.01 +# +# g-3 +M_G3_M M_G3H1_M -0.232 0.01 +M_G3_M M_G3H2_M -0.232 0.01 +# +# g-2 +M_G2_M M_G2H1_M -0.197 0.01 +# g-1 +M_G1_M M_G1H1_M -0.163 0.01 +M_G1_M M_G1H2_M 0.000 0.02 +# +# FATTY ACIDS +M_G1C3_M M_G1C3H1_M -0.212 0.01 +M_G1C3_M M_G1C3H2_M -0.212 0.01 +M_G2C3_M M_G2C3H1_M -0.138 0.01 +M_G2C3_M M_G2C3H2_M -0.095 0.01 +# 3 +M_G1C4_M M_G1C4H1_M -0.195 0.01 +M_G1C4_M M_G1C4H2_M -0.195 0.01 +M_G2C4_M M_G2C4H1_M -0.175 0.01 +M_G2C4_M M_G2C4H2_M -0.175 0.01 +# 4 +M_G1C5_M M_G1C5H1_M -0.189 0.02 +M_G1C5_M M_G1C5H2_M -0.189 0.02 +M_G2C5_M M_G2C5H1_M -0.196 0.02 +M_G2C5_M M_G2C5H2_M -0.196 0.02 +# 5 +M_G1C6_M M_G1C6H1_M -0.191 0.02 +M_G1C6_M M_G1C6H2_M -0.191 0.02 +M_G2C6_M M_G2C6H1_M -0.191 0.02 +M_G2C6_M M_G2C6H2_M -0.191 0.02 +# 6 +M_G1C7_M M_G1C7H1_M -0.163 0.01 +M_G1C7_M M_G1C7H2_M -0.163 0.01 +M_G2C7_M M_G2C7H1_M -0.163 0.01 +M_G2C7_M M_G2C7H2_M -0.163 0.01 +# 7 +M_G1C8_M M_G1C8H1_M -0.159 0.01 +M_G1C8_M M_G1C8H2_M -0.159 0.01 +M_G2C8_M M_G2C8H1_M -0.159 0.01 +M_G2C8_M M_G2C8H2_M -0.159 0.01 +# 8 +M_G1C9_M M_G1C9H1_M -0.138 0.01 +M_G1C9_M M_G1C9H2_M -0.138 0.01 +M_G2C9_M M_G2C9H1_M -0.138 0.01 +M_G2C9_M M_G2C9H2_M -0.138 0.01 +# 9 +M_G1C10_M M_G1C10H1_M -0.132 0.01 +M_G1C10_M M_G1C10H2_M -0.132 0.01 +M_G2C10_M M_G2C10H1_M -0.132 0.01 +M_G2C10_M M_G2C10H2_M -0.132 0.01 +# 10 +M_G1C11_M M_G1C11H1_M -0.120 0.01 +M_G1C11_M M_G1C11H2_M -0.120 0.01 +M_G2C11_M M_G2C11H1_M -0.120 0.01 +M_G2C11_M M_G2C11H2_M -0.120 0.01 +# 11 +M_G1C12_M M_G1C12H1_M -0.112 0.01 +M_G1C12_M M_G1C12H2_M -0.112 0.01 +M_G2C12_M M_G2C12H1_M -0.112 0.01 +M_G2C12_M M_G2C12H2_M -0.112 0.01 +# 12 +M_G1C13_M M_G1C13H1_M -0.095 0.01 +M_G1C13_M M_G1C13H2_M -0.095 0.01 +M_G2C13_M M_G2C13H1_M -0.095 0.01 +M_G2C13_M M_G2C13H2_M -0.095 0.01 +# 13 +M_G1C14_M M_G1C14H1_M -0.077 0.01 +M_G1C14_M M_G1C14H2_M -0.077 0.01 +M_G2C14_M M_G2C14H1_M -0.077 0.01 +M_G2C14_M M_G2C14H2_M -0.077 0.01 +# 14 +M_G1C15_M M_G1C15H1_M -0.010 0.02 +M_G1C15_M M_G1C15H2_M -0.010 0.02 +M_G1C15_M M_G1C15H3_M -0.010 0.02 +M_G2C15_M M_G2C15H1_M -0.010 0.02 +M_G2C15_M M_G2C15H2_M -0.010 0.02 +M_G2C15_M M_G2C15H3_M -0.010 0.02 + + diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/DMPC_Order_Parameters.json b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/DMPC_Order_Parameters.json new file mode 100644 index 000000000..235dd9d16 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/DMPC_Order_Parameters.json @@ -0,0 +1,218 @@ +{ + "M_G3N6C1_M M_G3N6C1H1_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H2_M": [ + [0, 0.02] + ], + "M_G3N6C1_M M_G3N6C1H3_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H1_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H2_M": [ + [0, 0.02] + ], + "M_G3N6C2_M M_G3N6C2H3_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H1_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H2_M": [ + [0, 0.02] + ], + "M_G3N6C3_M M_G3N6C3H3_M": [ + [0, 0.02] + ], + "M_G3C5_M M_G3C5H1_M": [ + [-0.05, 0.01] + ], + "M_G3C5_M M_G3C5H2_M": [ + [-0.05, 0.01] + ], + "M_G3C4_M M_G3C4H1_M": [ + [0.047, 0.01] + ], + "M_G3C4_M M_G3C4H2_M": [ + [0.047, 0.01] + ], + "M_G3_M M_G3H1_M": [ + [-0.232, 0.01] + ], + "M_G3_M M_G3H2_M": [ + [-0.232, 0.01] + ], + "M_G2_M M_G2H1_M": [ + [-0.197, 0.01] + ], + "M_G1_M M_G1H1_M": [ + [-0.163, 0.01] + ], + "M_G1_M M_G1H2_M": [ + [0, 0.02] + ], + "M_G1C3_M M_G1C3H1_M": [ + [-0.212, 0.01] + ], + "M_G1C3_M M_G1C3H2_M": [ + [-0.212, 0.01] + ], + "M_G2C3_M M_G2C3H1_M": [ + [-0.138, 0.01] + ], + "M_G2C3_M M_G2C3H2_M": [ + [-0.095, 0.01] + ], + "M_G1C4_M M_G1C4H1_M": [ + [-0.195, 0.01] + ], + "M_G1C4_M M_G1C4H2_M": [ + [-0.195, 0.01] + ], + "M_G2C4_M M_G2C4H1_M": [ + [-0.175, 0.01] + ], + "M_G2C4_M M_G2C4H2_M": [ + [-0.175, 0.01] + ], + "M_G1C5_M M_G1C5H1_M": [ + [-0.189, 0.02] + ], + "M_G1C5_M M_G1C5H2_M": [ + [-0.189, 0.02] + ], + "M_G2C5_M M_G2C5H1_M": [ + [-0.196, 0.02] + ], + "M_G2C5_M M_G2C5H2_M": [ + [-0.196, 0.02] + ], + "M_G1C6_M M_G1C6H1_M": [ + [-0.191, 0.02] + ], + "M_G1C6_M M_G1C6H2_M": [ + [-0.191, 0.02] + ], + "M_G2C6_M M_G2C6H1_M": [ + [-0.191, 0.02] + ], + "M_G2C6_M M_G2C6H2_M": [ + [-0.191, 0.02] + ], + "M_G1C7_M M_G1C7H1_M": [ + [-0.163, 0.01] + ], + "M_G1C7_M M_G1C7H2_M": [ + [-0.163, 0.01] + ], + "M_G2C7_M M_G2C7H1_M": [ + [-0.163, 0.01] + ], + "M_G2C7_M M_G2C7H2_M": [ + [-0.163, 0.01] + ], + "M_G1C8_M M_G1C8H1_M": [ + [-0.159, 0.01] + ], + "M_G1C8_M M_G1C8H2_M": [ + [-0.159, 0.01] + ], + "M_G2C8_M M_G2C8H1_M": [ + [-0.159, 0.01] + ], + "M_G2C8_M M_G2C8H2_M": [ + [-0.159, 0.01] + ], + "M_G1C9_M M_G1C9H1_M": [ + [-0.138, 0.01] + ], + "M_G1C9_M M_G1C9H2_M": [ + [-0.138, 0.01] + ], + "M_G2C9_M M_G2C9H1_M": [ + [-0.138, 0.01] + ], + "M_G2C9_M M_G2C9H2_M": [ + [-0.138, 0.01] + ], + "M_G1C10_M M_G1C10H1_M": [ + [-0.132, 0.01] + ], + "M_G1C10_M M_G1C10H2_M": [ + [-0.132, 0.01] + ], + "M_G2C10_M M_G2C10H1_M": [ + [-0.132, 0.01] + ], + "M_G2C10_M M_G2C10H2_M": [ + [-0.132, 0.01] + ], + "M_G1C11_M M_G1C11H1_M": [ + [-0.12, 0.01] + ], + "M_G1C11_M M_G1C11H2_M": [ + [-0.12, 0.01] + ], + "M_G2C11_M M_G2C11H1_M": [ + [-0.12, 0.01] + ], + "M_G2C11_M M_G2C11H2_M": [ + [-0.12, 0.01] + ], + "M_G1C12_M M_G1C12H1_M": [ + [-0.112, 0.01] + ], + "M_G1C12_M M_G1C12H2_M": [ + [-0.112, 0.01] + ], + "M_G2C12_M M_G2C12H1_M": [ + [-0.112, 0.01] + ], + "M_G2C12_M M_G2C12H2_M": [ + [-0.112, 0.01] + ], + "M_G1C13_M M_G1C13H1_M": [ + [-0.095, 0.01] + ], + "M_G1C13_M M_G1C13H2_M": [ + [-0.095, 0.01] + ], + "M_G2C13_M M_G2C13H1_M": [ + [-0.095, 0.01] + ], + "M_G2C13_M M_G2C13H2_M": [ + [-0.095, 0.01] + ], + "M_G1C14_M M_G1C14H1_M": [ + [-0.077, 0.01] + ], + "M_G1C14_M M_G1C14H2_M": [ + [-0.077, 0.01] + ], + "M_G2C14_M M_G2C14H1_M": [ + [-0.077, 0.01] + ], + "M_G2C14_M M_G2C14H2_M": [ + [-0.077, 0.01] + ], + "M_G1C15_M M_G1C15H1_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H2_M": [ + [-0.01, 0.02] + ], + "M_G1C15_M M_G1C15H3_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H1_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H2_M": [ + [-0.01, 0.02] + ], + "M_G2C15_M M_G2C15H3_M": [ + [-0.01, 0.02] + ] +} \ No newline at end of file diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/README.yaml b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/README.yaml new file mode 100644 index 000000000..5b6060737 --- /dev/null +++ b/Data/experiments/OrderParameters/unpublished/nesterenkoDMPCbOG/4/README.yaml @@ -0,0 +1,14 @@ +DOI: unpublished/nesterenkoDMPCbOG +TEMPERATURE: 298 +MOLAR_FRACTIONS: + DMPC: 0.5 + BOG: 0.5 +ION_CONCENTRATIONS: + POT: 0 + SOD: 0 + CLA: 0 + CAL: 0 +TOTAL_LIPID_CONCENTRATION: 5.0 +# 1:1 DMPC:betaOG system +# 29 mass % water +COUNTER_IONS: diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/POPC_Order_Parameters.dat deleted file mode 100644 index e0f57365d..000000000 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/1/POPC_Order_Parameters.dat +++ /dev/null @@ -1,98 +0,0 @@ -#POPC T300K -# 0 = gamma = M_G3N6C ... -# 1 = beta = M_G3C5H ... -# 2 = alpha = M_G3C4H ... -# 3 = g3 = M_G3H ... -# 4 = g2 = M_G2H ... -# 5 = g1 = M_G1H ... -#label carbon hydrogen Order_Parameter_1 error -M_G3N6C3_M M_G3N6C3H1_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H2_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H3_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H1_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H2_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H3_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H1_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H2_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H3_M 0.00 0.02 -M_G3C5_M M_G3C5H1_M -0.02 0.01 -M_G3C5_M M_G3C5H2_M -0.02 0.01 -M_G3C4_M M_G3C4H1_M 0.09 0.01 -M_G3C4_M M_G3C4H2_M 0.09 0.01 -M_G3_M M_G3H1_M -0.24 0.01 -M_G3_M M_G3H2_M -0.24 0.01 -M_G2_M M_G2H1_M -0.20 0.01 -M_G1_M M_G1H1_M -0.14 0.02 -M_G1_M M_G1H2_M 0.00 0.02 -#sn-1 = palmitoyl -M_G1C3_M M_G1C3H1_M -0.23 0.01 -M_G1C3_M M_G1C3H2_M -0.23 0.01 -M_G1C4_M M_G1C4H1_M -0.23 0.01 -M_G1C4_M M_G1C4H2_M -0.23 0.01 -# --- resolved from mess region [ -M_G1C5_M M_G1C5H1_M -0.25 0.02 -M_G1C5_M M_G1C5H2_M -0.25 0.02 -M_G1C6_M M_G1C6H1_M -0.25 0.02 -M_G1C6_M M_G1C6H2_M -0.25 0.02 -M_G1C7_M M_G1C7H1_M -0.26 0.02 -M_G1C7_M M_G1C7H2_M -0.26 0.02 -M_G1C8_M M_G1C8H1_M -0.26 0.02 -M_G1C8_M M_G1C8H2_M -0.26 0.02 -M_G1C9_M M_G1C9H1_M -0.25 0.02 -M_G1C9_M M_G1C9H2_M -0.25 0.02 -M_G1C10_M M_G1C10H1_M -0.24 0.02 -M_G1C10_M M_G1C10H2_M -0.24 0.02 -M_G1C11_M M_G1C11H1_M -0.21 0.02 -M_G1C11_M M_G1C11H2_M -0.21 0.02 -M_G1C12_M M_G1C12H1_M -0.21 0.02 -M_G1C12_M M_G1C12H2_M -0.21 0.02 -M_G1C13_M M_G1C13H1_M -0.17 0.02 -M_G1C13_M M_G1C13H2_M -0.17 0.02 -M_G1C14_M M_G1C14H1_M -0.17 0.02 -M_G1C14_M M_G1C14H2_M -0.17 0.02 -# --- ] -M_G1C15_M M_G1C15H1_M -0.14 0.01 -M_G1C15_M M_G1C15H2_M -0.14 0.01 -M_G1C16_M M_G1C16H1_M -0.11 0.01 -M_G1C16_M M_G1C16H2_M -0.11 0.01 -M_G1C17_M M_G1C17H1_M -0.03 0.01 -M_G1C17_M M_G1C17H2_M -0.03 0.01 -M_G1C17_M M_G1C17H3_M -0.03 0.01 -#sn-2 = oleoyl -M_G2C3_M M_G2C3H1_M -0.08 0.01 -M_G2C3_M M_G2C3H2_M -0.14 0.01 -M_G2C4_M M_G2C4H1_M -0.23 0.01 -M_G2C4_M M_G2C4H2_M -0.23 0.01 -# --- resolved from mess region [ -M_G2C5_M M_G2C5H1_M -0.23 0.02 -M_G2C5_M M_G2C5H2_M -0.23 0.02 -M_G2C6_M M_G2C6H1_M -0.24 0.02 -M_G2C6_M M_G2C6H2_M -0.24 0.02 -M_G2C7_M M_G2C7H1_M -0.23 0.02 -M_G2C7_M M_G2C7H2_M -0.23 0.02 -M_G2C8_M M_G2C8H1_M -0.22 0.02 -M_G2C8_M M_G2C8H2_M -0.22 0.02 -# --- ] -M_G2C9_M M_G2C9H1_M -0.16 0.01 -M_G2C9_M M_G2C9H2_M -0.16 0.01 -M_G2C10_M M_G2C10H1_M -0.13 0.01 -M_G2C11_M M_G2C11H1_M -0.06 0.01 -M_G2C12_M M_G2C12H1_M -0.11 0.01 -M_G2C12_M M_G2C12H2_M -0.11 0.01 -# --- resolved from mess region [ -M_G2C13_M M_G2C13H1_M -0.17 0.02 -M_G2C13_M M_G2C13H2_M -0.17 0.02 -M_G2C14_M M_G2C14H1_M -0.17 0.02 -M_G2C14_M M_G2C14H2_M -0.17 0.02 -M_G2C15_M M_G2C15H1_M -0.16 0.02 -M_G2C15_M M_G2C15H2_M -0.16 0.02 -M_G2C16_M M_G2C16H1_M -0.16 0.02 -M_G2C16_M M_G2C16H2_M -0.16 0.02 -# --- ] -M_G2C17_M M_G2C17H1_M -0.14 0.01 -M_G2C17_M M_G2C17H2_M -0.14 0.01 -M_G2C18_M M_G2C18H1_M -0.11 0.01 -M_G2C18_M M_G2C18H2_M -0.11 0.01 -M_G2C19_M M_G2C19H1_M -0.03 0.01 -M_G2C19_M M_G2C19H2_M -0.03 0.01 -M_G2C19_M M_G2C19H3_M -0.03 0.01 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/POPC_Order_Parameters.dat deleted file mode 100644 index 921f1a1df..000000000 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/2/POPC_Order_Parameters.dat +++ /dev/null @@ -1,98 +0,0 @@ -#POPC T300K -# 0 = gamma = M_G3N6C ... -# 1 = beta = M_G3C5H ... -# 2 = alpha = M_G3C4H ... -# 3 = g3 = M_G3H ... -# 4 = g2 = M_G2H ... -# 5 = g1 = M_G1H ... -#label carbon hydrogen Order_Parameter_1 error -M_G3N6C3_M M_G3N6C3H1_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H2_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H3_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H1_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H2_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H3_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H1_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H2_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H3_M 0.00 0.02 -M_G3C5_M M_G3C5H1_M -0.03 0.01 -M_G3C5_M M_G3C5H2_M -0.03 0.01 -M_G3C4_M M_G3C4H1_M 0.08 0.01 -M_G3C4_M M_G3C4H2_M 0.08 0.01 -M_G3_M M_G3H1_M -0.23 0.01 -M_G3_M M_G3H2_M -0.23 0.01 -M_G2_M M_G2H1_M -0.20 0.01 -M_G1_M M_G1H1_M -0.14 0.02 -M_G1_M M_G1H2_M 0.00 0.02 -#sn-1 = palmitoyl -M_G1C3_M M_G1C3H1_M -0.22 0.01 -M_G1C3_M M_G1C3H2_M -0.22 0.01 -M_G1C4_M M_G1C4H1_M -0.21 0.01 -M_G1C4_M M_G1C4H2_M -0.21 0.01 -# --- resolved from mess region [ -M_G1C5_M M_G1C5H1_M -0.23 0.02 -M_G1C5_M M_G1C5H2_M -0.23 0.02 -M_G1C6_M M_G1C6H1_M -0.24 0.02 -M_G1C6_M M_G1C6H2_M -0.24 0.02 -M_G1C7_M M_G1C7H1_M -0.25 0.02 -M_G1C7_M M_G1C7H2_M -0.25 0.02 -M_G1C8_M M_G1C8H1_M -0.24 0.02 -M_G1C8_M M_G1C8H2_M -0.24 0.02 -M_G1C9_M M_G1C9H1_M -0.24 0.02 -M_G1C9_M M_G1C9H2_M -0.24 0.02 -M_G1C10_M M_G1C10H1_M -0.23 0.02 -M_G1C10_M M_G1C10H2_M -0.23 0.02 -M_G1C11_M M_G1C11H1_M -0.20 0.02 -M_G1C11_M M_G1C11H2_M -0.20 0.02 -M_G1C12_M M_G1C12H1_M -0.19 0.02 -M_G1C12_M M_G1C12H2_M -0.19 0.02 -M_G1C13_M M_G1C13H1_M -0.16 0.02 -M_G1C13_M M_G1C13H2_M -0.16 0.02 -M_G1C14_M M_G1C14H1_M -0.15 0.02 -M_G1C14_M M_G1C14H2_M -0.15 0.02 -# --- ] -M_G1C15_M M_G1C15H1_M -0.13 0.01 -M_G1C15_M M_G1C15H2_M -0.13 0.01 -M_G1C16_M M_G1C16H1_M -0.09 0.01 -M_G1C16_M M_G1C16H2_M -0.09 0.01 -M_G1C17_M M_G1C17H1_M -0.03 0.01 -M_G1C17_M M_G1C17H2_M -0.03 0.01 -M_G1C17_M M_G1C17H3_M -0.03 0.01 -#sn-2 = oleoyl -M_G2C3_M M_G2C3H1_M -0.08 0.01 -M_G2C3_M M_G2C3H2_M -0.14 0.01 -M_G2C4_M M_G2C4H1_M -0.21 0.01 -M_G2C4_M M_G2C4H2_M -0.21 0.01 -# --- resolved from mess region [ -M_G2C5_M M_G2C5H1_M -0.21 0.02 -M_G2C5_M M_G2C5H2_M -0.21 0.02 -M_G2C6_M M_G2C6H1_M -0.23 0.02 -M_G2C6_M M_G2C6H2_M -0.23 0.02 -M_G2C7_M M_G2C7H1_M -0.21 0.02 -M_G2C7_M M_G2C7H2_M -0.21 0.02 -M_G2C8_M M_G2C8H1_M -0.20 0.02 -M_G2C8_M M_G2C8H2_M -0.20 0.02 -# --- ] -M_G2C9_M M_G2C9H1_M -0.15 0.01 -M_G2C9_M M_G2C9H2_M -0.15 0.01 -M_G2C10_M M_G2C10H1_M -0.13 0.01 -M_G2C11_M M_G2C11H1_M -0.05 0.01 -M_G2C12_M M_G2C12H1_M -0.09 0.01 -M_G2C12_M M_G2C12H2_M -0.09 0.01 -# --- resolved from mess region [ -M_G2C13_M M_G2C13H1_M -0.15 0.02 -M_G2C13_M M_G2C13H2_M -0.15 0.02 -M_G2C14_M M_G2C14H1_M -0.15 0.02 -M_G2C14_M M_G2C14H2_M -0.15 0.02 -M_G2C15_M M_G2C15H1_M -0.13 0.02 -M_G2C15_M M_G2C15H2_M -0.13 0.02 -M_G2C16_M M_G2C16H1_M -0.13 0.02 -M_G2C16_M M_G2C16H2_M -0.13 0.02 -# --- ] -M_G2C17_M M_G2C17H1_M -0.13 0.01 -M_G2C17_M M_G2C17H2_M -0.13 0.01 -M_G2C18_M M_G2C18H1_M -0.09 0.01 -M_G2C18_M M_G2C18H2_M -0.09 0.01 -M_G2C19_M M_G2C19H1_M -0.03 0.01 -M_G2C19_M M_G2C19H2_M -0.03 0.01 -M_G2C19_M M_G2C19H3_M -0.03 0.01 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/POPC_Order_Parameters.dat deleted file mode 100644 index 130498056..000000000 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/3/POPC_Order_Parameters.dat +++ /dev/null @@ -1,98 +0,0 @@ -#POPC T300K -# 0 = gamma = M_G3N6C ... -# 1 = beta = M_G3C5H ... -# 2 = alpha = M_G3C4H ... -# 3 = g3 = M_G3H ... -# 4 = g2 = M_G2H ... -# 5 = g1 = M_G1H ... -#label carbon hydrogen Order_Parameter_1 error -M_G3N6C3_M M_G3N6C3H1_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H2_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H3_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H1_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H2_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H3_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H1_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H2_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H3_M 0.00 0.02 -M_G3C5_M M_G3C5H1_M -0.03 0.01 -M_G3C5_M M_G3C5H2_M -0.03 0.01 -M_G3C4_M M_G3C4H1_M 0.07 0.01 -M_G3C4_M M_G3C4H2_M 0.07 0.01 -M_G3_M M_G3H1_M -0.23 0.01 -M_G3_M M_G3H2_M -0.23 0.01 -M_G2_M M_G2H1_M -0.20 0.01 -M_G1_M M_G1H1_M -0.15 0.02 -M_G1_M M_G1H2_M 0.00 0.02 -#sn-1 = palmitoyl -M_G1C3_M M_G1C3H1_M -0.21 0.01 -M_G1C3_M M_G1C3H2_M -0.21 0.01 -M_G1C4_M M_G1C4H1_M -0.20 0.01 -M_G1C4_M M_G1C4H2_M -0.20 0.01 -# --- resolved from mess region [ -M_G1C5_M M_G1C5H1_M -0.21 0.02 -M_G1C5_M M_G1C5H2_M -0.21 0.02 -M_G1C6_M M_G1C6H1_M -0.21 0.02 -M_G1C6_M M_G1C6H2_M -0.21 0.02 -M_G1C7_M M_G1C7H1_M -0.21 0.02 -M_G1C7_M M_G1C7H2_M -0.21 0.02 -M_G1C8_M M_G1C8H1_M -0.21 0.02 -M_G1C8_M M_G1C8H2_M -0.21 0.02 -M_G1C9_M M_G1C9H1_M -0.20 0.02 -M_G1C9_M M_G1C9H2_M -0.20 0.02 -M_G1C10_M M_G1C10H1_M -0.19 0.02 -M_G1C10_M M_G1C10H2_M -0.19 0.02 -M_G1C11_M M_G1C11H1_M -0.18 0.02 -M_G1C11_M M_G1C11H2_M -0.18 0.02 -M_G1C12_M M_G1C12H1_M -0.16 0.02 -M_G1C12_M M_G1C12H2_M -0.16 0.02 -M_G1C13_M M_G1C13H1_M -0.13 0.02 -M_G1C13_M M_G1C13H2_M -0.13 0.02 -M_G1C14_M M_G1C14H1_M -0.12 0.02 -M_G1C14_M M_G1C14H2_M -0.12 0.02 -# --- ] -M_G1C15_M M_G1C15H1_M -0.11 0.01 -M_G1C15_M M_G1C15H2_M -0.11 0.01 -M_G1C16_M M_G1C16H1_M -0.08 0.01 -M_G1C16_M M_G1C16H2_M -0.08 0.01 -M_G1C17_M M_G1C17H1_M -0.02 0.02 -M_G1C17_M M_G1C17H2_M -0.02 0.02 -M_G1C17_M M_G1C17H3_M -0.02 0.02 -#sn-2 = oleoyl -M_G2C3_M M_G2C3H1_M -0.08 0.01 -M_G2C3_M M_G2C3H2_M -0.13 0.01 -M_G2C4_M M_G2C4H1_M -0.20 0.01 -M_G2C4_M M_G2C4H2_M -0.20 0.01 -# --- resolved from mess region [ -M_G2C5_M M_G2C5H1_M -0.19 0.02 -M_G2C5_M M_G2C5H2_M -0.19 0.02 -M_G2C6_M M_G2C6H1_M -0.21 0.02 -M_G2C6_M M_G2C6H2_M -0.21 0.02 -M_G2C7_M M_G2C7H1_M -0.19 0.02 -M_G2C7_M M_G2C7H2_M -0.19 0.02 -M_G2C8_M M_G2C8H1_M -0.18 0.02 -M_G2C8_M M_G2C8H2_M -0.18 0.02 -# --- ] -M_G2C9_M M_G2C9H1_M -0.13 0.01 -M_G2C9_M M_G2C9H2_M -0.13 0.01 -M_G2C10_M M_G2C10H1_M -0.12 0.01 -M_G2C11_M M_G2C11H1_M -0.03 0.01 -M_G2C12_M M_G2C12H1_M -0.07 0.01 -M_G2C12_M M_G2C12H2_M -0.07 0.01 -# --- resolved from mess region [ -M_G2C13_M M_G2C13H1_M -0.12 0.02 -M_G2C13_M M_G2C13H2_M -0.12 0.02 -M_G2C14_M M_G2C14H1_M -0.12 0.02 -M_G2C14_M M_G2C14H2_M -0.12 0.02 -M_G2C15_M M_G2C15H1_M -0.11 0.02 -M_G2C15_M M_G2C15H2_M -0.11 0.02 -M_G2C16_M M_G2C16H1_M -0.11 0.02 -M_G2C16_M M_G2C16H2_M -0.11 0.02 -# --- ] -M_G2C17_M M_G2C17H1_M -0.11 0.01 -M_G2C17_M M_G2C17H2_M -0.11 0.01 -M_G2C18_M M_G2C18H1_M -0.08 0.01 -M_G2C18_M M_G2C18H2_M -0.08 0.01 -M_G2C19_M M_G2C19H1_M -0.02 0.02 -M_G2C19_M M_G2C19H2_M -0.02 0.02 -M_G2C19_M M_G2C19H3_M -0.02 0.02 diff --git a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/POPC_Order_Parameters.dat b/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/POPC_Order_Parameters.dat deleted file mode 100644 index 76c853b0b..000000000 --- a/Data/experiments/OrderParameters/unpublished/nesterenkoPOPC/4/POPC_Order_Parameters.dat +++ /dev/null @@ -1,98 +0,0 @@ -#POPC T300K -# 0 = gamma = M_G3N6C ... -# 1 = beta = M_G3C5H ... -# 2 = alpha = M_G3C4H ... -# 3 = g3 = M_G3H ... -# 4 = g2 = M_G2H ... -# 5 = g1 = M_G1H ... -#label carbon hydrogen Order_Parameter_1 error -M_G3N6C3_M M_G3N6C3H1_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H2_M 0.00 0.02 -M_G3N6C3_M M_G3N6C3H3_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H1_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H2_M 0.00 0.02 -M_G3N6C2_M M_G3N6C2H3_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H1_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H2_M 0.00 0.02 -M_G3N6C1_M M_G3N6C1H3_M 0.00 0.02 -M_G3C5_M M_G3C5H1_M -0.04 0.01 -M_G3C5_M M_G3C5H2_M -0.04 0.01 -M_G3C4_M M_G3C4H1_M 0.05 0.01 -M_G3C4_M M_G3C4H2_M 0.05 0.01 -M_G3_M M_G3H1_M -0.21 0.01 -M_G3_M M_G3H2_M -0.21 0.01 -M_G2_M M_G2H1_M -0.19 0.01 -M_G1_M M_G1H1_M -0.14 0.02 -M_G1_M M_G1H2_M 0.00 0.02 -#sn-1 = palmitoyl -M_G1C3_M M_G1C3H1_M -0.19 0.01 -M_G1C3_M M_G1C3H2_M -0.19 0.01 -M_G1C4_M M_G1C4H1_M -0.17 0.01 -M_G1C4_M M_G1C4H2_M -0.17 0.01 -# --- resolved from mess region [ -M_G1C5_M M_G1C5H1_M -0.16 0.02 -M_G1C5_M M_G1C5H2_M -0.16 0.02 -M_G1C6_M M_G1C6H1_M -0.18 0.02 -M_G1C6_M M_G1C6H2_M -0.18 0.02 -M_G1C7_M M_G1C7H1_M -0.19 0.02 -M_G1C7_M M_G1C7H2_M -0.19 0.02 -M_G1C8_M M_G1C8H1_M -0.18 0.02 -M_G1C8_M M_G1C8H2_M -0.18 0.02 -M_G1C9_M M_G1C9H1_M -0.17 0.02 -M_G1C9_M M_G1C9H2_M -0.17 0.02 -M_G1C10_M M_G1C10H1_M -0.16 0.02 -M_G1C10_M M_G1C10H2_M -0.16 0.02 -M_G1C11_M M_G1C11H1_M -0.14 0.02 -M_G1C11_M M_G1C11H2_M -0.14 0.02 -M_G1C12_M M_G1C12H1_M -0.13 0.02 -M_G1C12_M M_G1C12H2_M -0.13 0.02 -M_G1C13_M M_G1C13H1_M -0.11 0.02 -M_G1C13_M M_G1C13H2_M -0.11 0.02 -M_G1C14_M M_G1C14H1_M -0.09 0.02 -M_G1C14_M M_G1C14H2_M -0.09 0.02 -# --- ] -M_G1C15_M M_G1C15H1_M -0.08 0.01 -M_G1C15_M M_G1C15H2_M -0.08 0.01 -M_G1C16_M M_G1C16H1_M -0.06 0.01 -M_G1C16_M M_G1C16H2_M -0.06 0.01 -M_G1C17_M M_G1C17H1_M -0.02 0.02 -M_G1C17_M M_G1C17H2_M -0.02 0.02 -M_G1C17_M M_G1C17H3_M -0.02 0.02 -#sn-2 = oleoyl -M_G2C3_M M_G2C3H1_M -0.07 0.01 -M_G2C3_M M_G2C3H2_M -0.12 0.01 -M_G2C4_M M_G2C4H1_M -0.17 0.01 -M_G2C4_M M_G2C4H2_M -0.17 0.01 -# --- resolved from mess region [ -M_G2C5_M M_G2C5H1_M -0.17 0.02 -M_G2C5_M M_G2C5H2_M -0.17 0.02 -M_G2C6_M M_G2C6H1_M -0.17 0.02 -M_G2C6_M M_G2C6H2_M -0.17 0.02 -M_G2C7_M M_G2C7H1_M -0.15 0.02 -M_G2C7_M M_G2C7H2_M -0.15 0.02 -M_G2C8_M M_G2C8H1_M -0.14 0.02 -M_G2C8_M M_G2C8H2_M -0.14 0.02 -# --- ] -M_G2C9_M M_G2C9H1_M -0.11 0.01 -M_G2C9_M M_G2C9H2_M -0.11 0.01 -M_G2C10_M M_G2C10H1_M -0.10 0.01 -M_G2C11_M M_G2C11H1_M -0.02 0.01 -M_G2C12_M M_G2C12H1_M -0.05 0.01 -M_G2C12_M M_G2C12H2_M -0.05 0.01 -# --- resolved from mess region [ -M_G2C13_M M_G2C13H1_M -0.09 0.02 -M_G2C13_M M_G2C13H2_M -0.09 0.02 -M_G2C14_M M_G2C14H1_M -0.09 0.02 -M_G2C14_M M_G2C14H2_M -0.09 0.02 -M_G2C15_M M_G2C15H1_M -0.08 0.02 -M_G2C15_M M_G2C15H2_M -0.08 0.02 -M_G2C16_M M_G2C16H1_M -0.08 0.02 -M_G2C16_M M_G2C16H2_M -0.08 0.02 -# --- ] -M_G2C17_M M_G2C17H1_M -0.08 0.01 -M_G2C17_M M_G2C17H2_M -0.08 0.01 -M_G2C18_M M_G2C18H1_M -0.06 0.01 -M_G2C18_M M_G2C18H2_M -0.06 0.01 -M_G2C19_M M_G2C19H1_M -0.02 0.02 -M_G2C19_M M_G2C19H2_M -0.02 0.02 -M_G2C19_M M_G2C19H3_M -0.02 0.02 diff --git a/Scripts/BuildDatabank/info_files/add-CLs/TLCL_Na.yaml b/Scripts/BuildDatabank/info_files/add-CLs/TLCL_Na.yaml new file mode 100644 index 000000000..ddedd3adb --- /dev/null +++ b/Scripts/BuildDatabank/info_files/add-CLs/TLCL_Na.yaml @@ -0,0 +1,42 @@ +DOI: 10.5281/zenodo.13933145 + +TRJ: TLCL_Na_prod500ns.trr +TPR: TLCL_Na_prod500.tpr +GRO: TLCL_Na_prod500ns.gro +CPT: +LOG: +EDR: TLCL_Na_prod500ns.edr +TOP: TOCL_Na.top + +SOFTWARE: gromacs +PREEQTIME: 100 +TIMELEFTOUT: 0 +TEMPERATURE: 303 + +COMPOSITION: + TLCL_0H: + NAME: TLCL2 + MAPPING: mappingTLCL2charmm.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + SOD: + NAME: SOD + MAPPING: mappingSOD.yaml + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + +DIR_WRK: /big/comcon1/work/Databank-work + +AUTHORS_CONTACT: Nesterenko Alexey + +SYSTEM: TLCL_66_Na_Cl_T303_45w/P +SOFTWARE_VERSION: 2023.2 + +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 + +PUBLICATION: + diff --git a/Scripts/BuildDatabank/info_files/add-CLs/TOCL_Na.yaml b/Scripts/BuildDatabank/info_files/add-CLs/TOCL_Na.yaml new file mode 100644 index 000000000..2a733aa8c --- /dev/null +++ b/Scripts/BuildDatabank/info_files/add-CLs/TOCL_Na.yaml @@ -0,0 +1,42 @@ +DOI: 10.5281/zenodo.13933145 + +TRJ: TOCL_Na_prod500ns.trr +TPR: TOCL_Na_prod500ns.tpr +GRO: TOCL_Na_prod500ns.gro +CPT: +LOG: +EDR: TOCL_Na_prod500ns.edr +TOP: TOCL_Na.top + +SOFTWARE: gromacs +PREEQTIME: 100 +TIMELEFTOUT: 0 +TEMPERATURE: 303 + +COMPOSITION: + TOCL: + NAME: TOCL2 + MAPPING: mappingTOCLcharmm.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + SOD: + NAME: SOD + MAPPING: mappingSOD.yaml + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + +DIR_WRK: /big/comcon1/work/Databank-work + +AUTHORS_CONTACT: Nesterenko Alexey + +SYSTEM: TOCL_66_Na_Cl_T303_40w/P +SOFTWARE_VERSION: 2023.2 + +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 + +PUBLICATION: + diff --git a/Scripts/BuildDatabank/info_files/add-CLs/TOCL_TMA.yaml b/Scripts/BuildDatabank/info_files/add-CLs/TOCL_TMA.yaml new file mode 100644 index 000000000..54edf49a2 --- /dev/null +++ b/Scripts/BuildDatabank/info_files/add-CLs/TOCL_TMA.yaml @@ -0,0 +1,42 @@ +DOI: 10.5281/zenodo.13933145 + +TRJ: TOCL_TMA_prod500ns.trr +TPR: TOCL_TMA_prod500.tpr +GRO: TOCL_TMA_prod500ns.gro +CPT: +LOG: +EDR: TOCL_TMA_prod500ns.edr +TOP: TOCL_TMA.top + +SOFTWARE: gromacs +PREEQTIME: 100 +TIMELEFTOUT: 0 +TEMPERATURE: 303 + +COMPOSITION: + TOCL: + NAME: TOCL2 + MAPPING: mappingTOCLcharmm.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + TMA: + NAME: TMA + MAPPING: mappingTMAcharmmF.yaml + CLA: + NAME: CLA + MAPPING: mappingCLA.yaml + +DIR_WRK: /big/comcon1/work/Databank-work + +AUTHORS_CONTACT: Nesterenko Alexey + +SYSTEM: TOCL_66_TMA_Cl_T303_32w/P +SOFTWARE_VERSION: 2023.2 + +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 + +PUBLICATION: + diff --git a/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc1x1.yaml b/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc1x1.yaml new file mode 100644 index 000000000..bfc9c5971 --- /dev/null +++ b/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc1x1.yaml @@ -0,0 +1,39 @@ +DOI: 10.5281/zenodo.13881447 + +TRJ: SMALLG_run1x1prd20ps.xtc +TPR: run1x1znd.tpr +GRO: SMALLG_run1x1znd.gro +CPT: SMALLG_run1x1prd.cpt +LOG: SMALLG_run1x1prd.log +EDR: SMALLG_run1x1prd.edr +TOP: topol1x1.top + +SOFTWARE: gromacs +PREEQTIME: 1 +TIMELEFTOUT: 100 +TEMPERATURE: 303 + +COMPOSITION: + DMPC: + NAME: DMPC + MAPPING: mappingDMPCcharmm.yaml + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + +DIR_WRK: /big/comcon1/work/Databank-work + +AUTHORS_CONTACT: Nesterenko Alexey + +SYSTEM: DMPC_BOG_1x1_fh +SOFTWARE_VERSION: 2023.2 + +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 + +PUBLICATION: + diff --git a/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc1x2.yaml b/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc1x2.yaml new file mode 100644 index 000000000..d1cce65d4 --- /dev/null +++ b/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc1x2.yaml @@ -0,0 +1,39 @@ +DOI: 10.5281/zenodo.13881447 + +TRJ: SMALLG_run1x2prd20ps.xtc +TPR: run1x2znd.tpr +GRO: SMALLG_run1x2znd.gro +CPT: SMALLG_run1x2prd.cpt +LOG: SMALLG_run1x2prd.log +EDR: SMALLG_run1x2prd.edr +TOP: topol1x2.top + +SOFTWARE: gromacs +PREEQTIME: 1 +TIMELEFTOUT: 100 +TEMPERATURE: 303 + +COMPOSITION: + DMPC: + NAME: DMPC + MAPPING: mappingDMPCcharmm.yaml + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + +DIR_WRK: /big/comcon1/work/Databank-work + +AUTHORS_CONTACT: Nesterenko Alexey + +SYSTEM: DMPC_BOG_1x2_fh +SOFTWARE_VERSION: 2023.2 + +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 + +PUBLICATION: + diff --git a/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc2x3.yaml b/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc2x3.yaml new file mode 100644 index 000000000..4cd1af190 --- /dev/null +++ b/Scripts/BuildDatabank/info_files/add-bog-dmpc/BogDmpc2x3.yaml @@ -0,0 +1,39 @@ +DOI: 10.5281/zenodo.13881447 + +TRJ: SMALLG_run2x3prd20ps.xtc +TPR: run2x3znd.tpr +GRO: SMALLG_run2x3znd.gro +CPT: SMALLG_run2x3prd.cpt +LOG: SMALLG_run2x3prd.log +EDR: SMALLG_run2x3prd.edr +TOP: topol2x3.top + +SOFTWARE: gromacs +PREEQTIME: 1 +TIMELEFTOUT: 100 +TEMPERATURE: 303 + +COMPOSITION: + DMPC: + NAME: DMPC + MAPPING: mappingDMPCcharmm.yaml + BOG: + NAME: BOG + MAPPING: mappingBOGcharmmG.yaml + SOL: + NAME: TIP3 + MAPPING: mappingTIP3PCHARMMgui.yaml + +DIR_WRK: /big/comcon1/work/Databank-work + +AUTHORS_CONTACT: Nesterenko Alexey + +SYSTEM: DMPC_BOG_2x3_fh +SOFTWARE_VERSION: 2023.2 + +FF: Charmm36 +FF_SOURCE: CHARMM-GUI +FF_DATE: 01/01/2024 + +PUBLICATION: + diff --git a/Scripts/DatabankLib/mapping_files/mappingBOGcharmmG.yaml b/Scripts/DatabankLib/mapping_files/mappingBOGcharmmG.yaml new file mode 100644 index 000000000..ce7bdeb41 --- /dev/null +++ b/Scripts/DatabankLib/mapping_files/mappingBOGcharmmG.yaml @@ -0,0 +1,160 @@ + +# ===================== +# glucose ring +# ===================== +M_G0C1_M: + ATOMNAME: CG1 + FRAGMENT: glucose +M_G0C1H1_M: + ATOMNAME: HG1 + FRAGMENT: glucose +M_G0C1O1_M: + ATOMNAME: OG1 + FRAGMENT: glucose + +M_G0C2_M: + ATOMNAME: CG2 + FRAGMENT: glucose +M_G0C2H1_M: + ATOMNAME: HG2 + FRAGMENT: glucose +M_G0C2O1_M: + ATOMNAME: OG2 + FRAGMENT: glucose +M_G0C2O1H1_M: + ATOMNAME: HOG2 + FRAGMENT: glucose + +M_G0C3_M: + ATOMNAME: CG3 + FRAGMENT: glucose +M_G0C3H1_M: + ATOMNAME: HG3 + FRAGMENT: glucose +M_G0C3O1_M: + ATOMNAME: OG3 + FRAGMENT: glucose +M_G0C3O1H1_M: + ATOMNAME: HOG3 + FRAGMENT: glucose + +M_G0C4_M: + ATOMNAME: CG4 + FRAGMENT: glucose +M_G0C4H1_M: + ATOMNAME: HG4 + FRAGMENT: glucose +M_G0C4O1_M: + ATOMNAME: OG4 + FRAGMENT: glucose +M_G0C4O1H1_M: + ATOMNAME: HOG4 + FRAGMENT: glucose + +M_G0C5_M: + ATOMNAME: CG5 + FRAGMENT: glucose +M_G0C5H1_M: + ATOMNAME: HG5 + FRAGMENT: glucose +M_G0C5O1_M: + ATOMNAME: OG5 + FRAGMENT: glucose + +M_G0C6_M: + ATOMNAME: CG6 + FRAGMENT: glucose +M_G0C6H1_M: + ATOMNAME: HG61 + FRAGMENT: glucose +M_G0C6H2_M: + ATOMNAME: HG62 + FRAGMENT: glucose +M_G0C6O1_M: + ATOMNAME: OG6 + FRAGMENT: glucose +M_G0C6O1H1_M: + ATOMNAME: HOG6 + FRAGMENT: glucose + + + +# =================== +# Ocytyl tail +# =================== + +M_C1_M: + ATOMNAME: C1 + FRAGMENT: tail +M_C1H1_M: + ATOMNAME: H11 + FRAGMENT: tail +M_C1H2_M: + ATOMNAME: H12 + FRAGMENT: tail +M_C2_M: + ATOMNAME: C2 + FRAGMENT: tail +M_C2H1_M: + ATOMNAME: H21 + FRAGMENT: tail +M_C2H2_M: + ATOMNAME: H22 + FRAGMENT: tail +M_C3_M: + ATOMNAME: C3 + FRAGMENT: tail +M_C3H1_M: + ATOMNAME: H31 + FRAGMENT: tail +M_C3H2_M: + ATOMNAME: H32 + FRAGMENT: tail +M_C4_M: + ATOMNAME: C4 + FRAGMENT: tail +M_C4H1_M: + ATOMNAME: H41 + FRAGMENT: tail +M_C4H2_M: + ATOMNAME: H42 + FRAGMENT: tail +M_C5_M: + ATOMNAME: C5 + FRAGMENT: tail +M_C5H1_M: + ATOMNAME: H51 + FRAGMENT: tail +M_C5H2_M: + ATOMNAME: H52 + FRAGMENT: tail +M_C6_M: + ATOMNAME: C6 + FRAGMENT: tail +M_C6H1_M: + ATOMNAME: H61 + FRAGMENT: tail +M_C6H2_M: + ATOMNAME: H62 + FRAGMENT: tail +M_C7_M: + ATOMNAME: C7 + FRAGMENT: tail +M_C7H1_M: + ATOMNAME: H71 + FRAGMENT: tail +M_C7H2_M: + ATOMNAME: H72 + FRAGMENT: tail +M_C8_M: + ATOMNAME: C8 + FRAGMENT: tail +M_C8H1_M: + ATOMNAME: H81 + FRAGMENT: tail +M_C8H2_M: + ATOMNAME: H82 + FRAGMENT: tail +M_C8H3_M: + ATOMNAME: H83 + FRAGMENT: tail diff --git a/Scripts/DatabankLib/mapping_files/mappingTLCL2charmm.yaml b/Scripts/DatabankLib/mapping_files/mappingTLCL2charmm.yaml index 43135771e..c26aa1ccc 100644 --- a/Scripts/DatabankLib/mapping_files/mappingTLCL2charmm.yaml +++ b/Scripts/DatabankLib/mapping_files/mappingTLCL2charmm.yaml @@ -1,3 +1,25 @@ +# +# Assignment map for All cardiolipins (by c1) +# ----------------------------------------------------- +# TODO: define G02 prochirality +# +# G02O1 +# G01--G02--G03 +# / \ +# G23P1O1 G13P1O1 +# G23P1O[2/3]--G23P1 G13P1--G12P1O[2/3] +# G23O1 G13O1 +# | | +# G22C2O1 G23 G13 G12C2O1 +# || | | || +# G22C2--G22O1--G22 G12--G12O1--G12C2 +# G22C3 | | G12C3 +# G22C4 G21 G11 G12C4 +# .. G21O1 G11O1 .. +# G21C2O1==G21C2 G11C2==G11C2O1 +# G21C3 G11C3 +# G32C4 G11C4 +# .. .. # ===================== # Headgroups @@ -72,15 +94,6 @@ M_G12C2_M: M_G12C2O1_M: ATOMNAME: OC1 FRAGMENT: sn-2 1 -M_G12C3_M: - ATOMNAME: CC2 - FRAGMENT: sn-2 1 -M_G12C3H1_M: - ATOMNAME: H2R - FRAGMENT: sn-2 1 -M_G12C3H2_M: - ATOMNAME: H2S - FRAGMENT: sn-2 1 M_G11_M: ATOMNAME: C33 FRAGMENT: glycerol backbone 1 @@ -99,15 +112,6 @@ M_G11C2_M: M_G11C2O1_M: ATOMNAME: OD1 FRAGMENT: sn-1 1 -M_G11C3_M: - ATOMNAME: CD2 - FRAGMENT: sn-1 1 -M_G11C3H1_M: - ATOMNAME: H2X - FRAGMENT: sn-1 1 -M_G11C3H2_M: - ATOMNAME: H2Y - FRAGMENT: sn-1 1 # ------------------------------ M_G23P1_M: ATOMNAME: P1 @@ -148,15 +152,6 @@ M_G22C2_M: M_G22C2O1_M: ATOMNAME: OA1 FRAGMENT: sn-2 2 -M_G22C3_M: - ATOMNAME: CA2 - FRAGMENT: sn-2 2 -M_G22C3H1_M: - ATOMNAME: H2A - FRAGMENT: sn-2 2 -M_G22C3H2_M: - ATOMNAME: H2B - FRAGMENT: sn-2 2 M_G21_M: ATOMNAME: C13 FRAGMENT: glycerol backbone 2 @@ -175,20 +170,19 @@ M_G21C2_M: M_G21C2O1_M: ATOMNAME: OB1 FRAGMENT: sn-1 2 -M_G21C3_M: - ATOMNAME: CB2 - FRAGMENT: sn-1 2 -M_G21C3H1_M: - ATOMNAME: H2D - FRAGMENT: sn-1 2 -M_G21C3H2_M: - ATOMNAME: H2E - FRAGMENT: sn-1 2 # ============================== # starting all tail descriptions # ============================== - +M_G22C3_M: + ATOMNAME: CA2 + FRAGMENT: sn-2 2 +M_G22C3H1_M: + ATOMNAME: H2A + FRAGMENT: sn-2 2 +M_G22C3H2_M: + ATOMNAME: H2B + FRAGMENT: sn-2 2 M_G22C4_M: ATOMNAME: CA3 FRAGMENT: sn-2 2 @@ -325,6 +319,15 @@ M_G22C19H3_M: ATOMNAME: H18C FRAGMENT: sn-2 2 # --------------------------- +M_G21C3_M: + ATOMNAME: CB2 + FRAGMENT: sn-1 2 +M_G21C3H1_M: + ATOMNAME: H2D + FRAGMENT: sn-1 2 +M_G21C3H2_M: + ATOMNAME: H2E + FRAGMENT: sn-1 2 M_G21C4_M: ATOMNAME: CB3 FRAGMENT: sn-1 2 @@ -461,6 +464,15 @@ M_G21C19H3_M: ATOMNAME: H18F FRAGMENT: sn-1 2 # ---------------------------- +M_G12C3_M: + ATOMNAME: CC2 + FRAGMENT: sn-2 1 +M_G12C3H1_M: + ATOMNAME: H2R + FRAGMENT: sn-2 1 +M_G12C3H2_M: + ATOMNAME: H2S + FRAGMENT: sn-2 1 M_G12C4_M: ATOMNAME: CC3 FRAGMENT: sn-2 1 @@ -597,6 +609,15 @@ M_G12C19H3_M: ATOMNAME: H18T FRAGMENT: sn-2 1 # ------------------------- +M_G11C3_M: + ATOMNAME: CD2 + FRAGMENT: sn-1 1 +M_G11C3H1_M: + ATOMNAME: H2X + FRAGMENT: sn-1 1 +M_G11C3H2_M: + ATOMNAME: H2Y + FRAGMENT: sn-1 1 M_G11C4_M: ATOMNAME: CD3 FRAGMENT: sn-1 1 diff --git a/Scripts/DatabankLib/mapping_files/mappingTMAcharmmF.yaml b/Scripts/DatabankLib/mapping_files/mappingTMAcharmmF.yaml new file mode 100644 index 000000000..8b4b6ef25 --- /dev/null +++ b/Scripts/DatabankLib/mapping_files/mappingTMAcharmmF.yaml @@ -0,0 +1,42 @@ +# Topology made for cardiolipin simulations +# its protons are badly numerated +# the actual topology is deposited here: https://doi.org/10.5281/zenodo.13933145 + +M_N_M: + ATOMNAME: N + +M_C1_M: + ATOMNAME: C1 +M_C1H1_M: + ATOMNAME: H4 +M_C1H2_M: + ATOMNAME: H5 +M_C1H3_M: + ATOMNAME: H9 + +M_C2_M: + ATOMNAME: C2 +M_C2H1_M: + ATOMNAME: H6 +M_C2H2_M: + ATOMNAME: H7 +M_C2H3_M: + ATOMNAME: H8 + +M_C3_M: + ATOMNAME: C3 +M_C3H1_M: + ATOMNAME: H1 +M_C3H2_M: + ATOMNAME: H2 +M_C3H3_M: + ATOMNAME: H3 + +M_C4_M: + ATOMNAME: C4 +M_C4H1_M: + ATOMNAME: H10 +M_C4H2_M: + ATOMNAME: H11 +M_C4H3_M: + ATOMNAME: H12 diff --git a/Scripts/DatabankLib/mapping_files/mappingTMCLcharmm.yaml b/Scripts/DatabankLib/mapping_files/mappingTMCLcharmm.yaml new file mode 100644 index 000000000..deff4469a --- /dev/null +++ b/Scripts/DatabankLib/mapping_files/mappingTMCLcharmm.yaml @@ -0,0 +1,637 @@ +# ===================== +# Headgroups +# ===================== +# central glycerol +M_G01_M: + ATOMNAME: C1 + FRAGMENT: headgroup +M_G01H1_M: + ATOMNAME: HG11 + FRAGMENT: headgroup +M_G01H2_M: + ATOMNAME: HG12 + FRAGMENT: headgroup +M_G02_M: + ATOMNAME: C2 + FRAGMENT: headgroup +M_G02H1_M: + ATOMNAME: HG22 + FRAGMENT: headgroup +M_G02O1_M: + ATOMNAME: OG12 + FRAGMENT: headgroup +M_G02O1H1_M: + ATOMNAME: HO12 + FRAGMENT: headgroup +M_G03_M: + ATOMNAME: C3 + FRAGMENT: headgroup +M_G03H1_M: + ATOMNAME: HG31 + FRAGMENT: headgroup +M_G03H2_M: + ATOMNAME: HG32 + FRAGMENT: headgroup +# -----gly1------------- +M_G13P1_M: + ATOMNAME: P3 + FRAGMENT: headgroup +M_G13P1O1_M: + ATOMNAME: OP31 + FRAGMENT: headgroup +M_G13P1O2_M: + ATOMNAME: OP34 + FRAGMENT: headgroup +M_G13P1O3_M: + ATOMNAME: OP33 + FRAGMENT: headgroup +M_G13O1_M: + ATOMNAME: OP32 + FRAGMENT: headgroup +M_G13_M: + ATOMNAME: C31 + FRAGMENT: glycerol backbone 1 +M_G13H1_M: + ATOMNAME: H31J + FRAGMENT: glycerol backbone 1 +M_G13H2_M: + ATOMNAME: H31K + FRAGMENT: glycerol backbone 1 +M_G12_M: + ATOMNAME: C32 + FRAGMENT: glycerol backbone 1 +M_G12H1_M: + ATOMNAME: H32J + FRAGMENT: glycerol backbone 1 +M_G12O1_M: + ATOMNAME: O32 + FRAGMENT: glycerol backbone 1 +M_G12C2_M: + ATOMNAME: CC1 + FRAGMENT: sn-2 1 +M_G12C2O1_M: + ATOMNAME: OC1 + FRAGMENT: sn-2 1 +M_G11_M: + ATOMNAME: C33 + FRAGMENT: glycerol backbone 1 +M_G11H1_M: + ATOMNAME: H33J + FRAGMENT: glycerol backbone 1 +M_G11H2_M: + ATOMNAME: H33K + FRAGMENT: glycerol backbone 1 +M_G11O1_M: + ATOMNAME: O33 + FRAGMENT: glycerol backbone 1 +M_G11C2_M: + ATOMNAME: CD1 + FRAGMENT: sn-1 1 +M_G11C2O1_M: + ATOMNAME: OD1 + FRAGMENT: sn-1 1 +# ----------gly2----------------- +M_G23P1_M: + ATOMNAME: P1 + FRAGMENT: headgroup +M_G23P1O1_M: + ATOMNAME: OP11 + FRAGMENT: headgroup +M_G23P1O2_M: + ATOMNAME: OP13 + FRAGMENT: headgroup +M_G23P1O3_M: + ATOMNAME: OP14 + FRAGMENT: headgroup +M_G23O1_M: + ATOMNAME: OP12 + FRAGMENT: headgroup +M_G23_M: + ATOMNAME: C11 + FRAGMENT: glycerol backbone 2 +M_G23H1_M: + ATOMNAME: H11J + FRAGMENT: glycerol backbone 2 +M_G23H2_M: + ATOMNAME: H11K + FRAGMENT: glycerol backbone 2 +M_G22_M: + ATOMNAME: C12 + FRAGMENT: glycerol backbone 2 +M_G22H1_M: + ATOMNAME: H12J + FRAGMENT: glycerol backbone 2 +M_G22O1_M: + ATOMNAME: O12 + FRAGMENT: glycerol backbone 2 +M_G22C2_M: + ATOMNAME: CA1 + FRAGMENT: sn-2 2 +M_G22C2O1_M: + ATOMNAME: OA1 + FRAGMENT: sn-2 2 +M_G21_M: + ATOMNAME: C13 + FRAGMENT: glycerol backbone 2 +M_G21H1_M: + ATOMNAME: H13J + FRAGMENT: glycerol backbone 2 +M_G21H2_M: + ATOMNAME: H13K + FRAGMENT: glycerol backbone 2 +M_G21O1_M: + ATOMNAME: O13 + FRAGMENT: glycerol backbone 2 +M_G21C2_M: + ATOMNAME: CB1 + FRAGMENT: sn-1 2 +M_G21C2O1_M: + ATOMNAME: OB1 + FRAGMENT: sn-1 2 + +# ============================== +# starting all tail descriptions +# ============================== +M_G22C3_M: + ATOMNAME: CA2 + FRAGMENT: sn-2 2 +M_G22C3H1_M: + ATOMNAME: H2A + FRAGMENT: sn-2 2 +M_G22C3H2_M: + ATOMNAME: H2B + FRAGMENT: sn-2 2 +M_G22C4_M: + ATOMNAME: CA3 + FRAGMENT: sn-2 2 +M_G22C4H1_M: + ATOMNAME: H3A + FRAGMENT: sn-2 2 +M_G22C4H2_M: + ATOMNAME: H3B + FRAGMENT: sn-2 2 +M_G22C5_M: + ATOMNAME: CA4 + FRAGMENT: sn-2 2 +M_G22C5H1_M: + ATOMNAME: H4A + FRAGMENT: sn-2 2 +M_G22C5H2_M: + ATOMNAME: H4B + FRAGMENT: sn-2 2 +M_G22C6_M: + ATOMNAME: CA5 + FRAGMENT: sn-2 2 +M_G22C6H1_M: + ATOMNAME: H5A + FRAGMENT: sn-2 2 +M_G22C6H2_M: + ATOMNAME: H5B + FRAGMENT: sn-2 2 +M_G22C7_M: + ATOMNAME: CA6 + FRAGMENT: sn-2 2 +M_G22C7H1_M: + ATOMNAME: H6A + FRAGMENT: sn-2 2 +M_G22C7H2_M: + ATOMNAME: H6B + FRAGMENT: sn-2 2 +M_G22C8_M: + ATOMNAME: CA7 + FRAGMENT: sn-2 2 +M_G22C8H1_M: + ATOMNAME: H7A + FRAGMENT: sn-2 2 +M_G22C8H2_M: + ATOMNAME: H7B + FRAGMENT: sn-2 2 +M_G22C9_M: + ATOMNAME: CA8 + FRAGMENT: sn-2 2 +M_G22C9H1_M: + ATOMNAME: H8A + FRAGMENT: sn-2 2 +M_G22C9H2_M: + ATOMNAME: H8B + FRAGMENT: sn-2 2 +M_G22C10_M: + ATOMNAME: CA9 + FRAGMENT: sn-2 2 +M_G22C10H1_M: + ATOMNAME: H9A + FRAGMENT: sn-2 2 +M_G22C10H2_M: + ATOMNAME: H9B + FRAGMENT: sn-2 2 +M_G22C11_M: + ATOMNAME: CA10 + FRAGMENT: sn-2 2 +M_G22C11H1_M: + ATOMNAME: H10A + FRAGMENT: sn-2 2 +M_G22C11H2_M: + ATOMNAME: H10B + FRAGMENT: sn-2 2 +M_G22C12_M: + ATOMNAME: CA11 + FRAGMENT: sn-2 2 +M_G22C12H1_M: + ATOMNAME: H11A + FRAGMENT: sn-2 2 +M_G22C12H2_M: + ATOMNAME: H11B + FRAGMENT: sn-2 2 +M_G22C13_M: + ATOMNAME: CA12 + FRAGMENT: sn-2 2 +M_G22C13H1_M: + ATOMNAME: H12A + FRAGMENT: sn-2 2 +M_G22C13H2_M: + ATOMNAME: H12B + FRAGMENT: sn-2 2 +M_G22C14_M: + ATOMNAME: CA13 + FRAGMENT: sn-2 2 +M_G22C14H1_M: + ATOMNAME: H13A + FRAGMENT: sn-2 2 +M_G22C14H2_M: + ATOMNAME: H13B + FRAGMENT: sn-2 2 +M_G22C15_M: + ATOMNAME: CA14 + FRAGMENT: sn-2 2 +M_G22C15H1_M: + ATOMNAME: H14A + FRAGMENT: sn-2 2 +M_G22C15H2_M: + ATOMNAME: H14B + FRAGMENT: sn-2 2 +M_G22C15H3_M: + ATOMNAME: H14C + FRAGMENT: sn-2 2 +# ------------------- +M_G21C3_M: + ATOMNAME: CB2 + FRAGMENT: sn-1 2 +M_G21C3H1_M: + ATOMNAME: H2D + FRAGMENT: sn-1 2 +M_G21C3H2_M: + ATOMNAME: H2E + FRAGMENT: sn-1 2 +M_G21C4_M: + ATOMNAME: CB3 + FRAGMENT: sn-1 2 +M_G21C4H1_M: + ATOMNAME: H3D + FRAGMENT: sn-1 2 +M_G21C4H2_M: + ATOMNAME: H3E + FRAGMENT: sn-1 2 +M_G21C5_M: + ATOMNAME: CB4 + FRAGMENT: sn-1 2 +M_G21C5H1_M: + ATOMNAME: H4D + FRAGMENT: sn-1 2 +M_G21C5H2_M: + ATOMNAME: H4E + FRAGMENT: sn-1 2 +M_G21C6_M: + ATOMNAME: CB5 + FRAGMENT: sn-1 2 +M_G21C6H1_M: + ATOMNAME: H5D + FRAGMENT: sn-1 2 +M_G21C6H2_M: + ATOMNAME: H5E + FRAGMENT: sn-1 2 +M_G21C7_M: + ATOMNAME: CB6 + FRAGMENT: sn-1 2 +M_G21C7H1_M: + ATOMNAME: H6D + FRAGMENT: sn-1 2 +M_G21C7H2_M: + ATOMNAME: H6E + FRAGMENT: sn-1 2 +M_G21C8_M: + ATOMNAME: CB7 + FRAGMENT: sn-1 2 +M_G21C8H1_M: + ATOMNAME: H7D + FRAGMENT: sn-1 2 +M_G21C8H2_M: + ATOMNAME: H7E + FRAGMENT: sn-1 2 +M_G21C9_M: + ATOMNAME: CB8 + FRAGMENT: sn-1 2 +M_G21C9H1_M: + ATOMNAME: H8D + FRAGMENT: sn-1 2 +M_G21C9H2_M: + ATOMNAME: H8E + FRAGMENT: sn-1 2 +M_G21C10_M: + ATOMNAME: CB9 + FRAGMENT: sn-1 2 +M_G21C10H1_M: + ATOMNAME: H9D + FRAGMENT: sn-1 2 +M_G21C10H2_M: + ATOMNAME: H9E + FRAGMENT: sn-1 2 +M_G21C11_M: + ATOMNAME: CB10 + FRAGMENT: sn-1 2 +M_G21C11H1_M: + ATOMNAME: H10D + FRAGMENT: sn-1 2 +M_G21C11H2_M: + ATOMNAME: H10E + FRAGMENT: sn-1 2 +M_G21C12_M: + ATOMNAME: CB11 + FRAGMENT: sn-1 2 +M_G21C12H1_M: + ATOMNAME: H11D + FRAGMENT: sn-1 2 +M_G21C12H2_M: + ATOMNAME: H11E + FRAGMENT: sn-1 2 +M_G21C13_M: + ATOMNAME: CB12 + FRAGMENT: sn-1 2 +M_G21C13H1_M: + ATOMNAME: H12D + FRAGMENT: sn-1 2 +M_G21C13H2_M: + ATOMNAME: H12E + FRAGMENT: sn-1 2 +M_G21C14_M: + ATOMNAME: CB13 + FRAGMENT: sn-1 2 +M_G21C14H1_M: + ATOMNAME: H13D + FRAGMENT: sn-1 2 +M_G21C14H2_M: + ATOMNAME: H13E + FRAGMENT: sn-1 2 +M_G21C15_M: + ATOMNAME: CB14 + FRAGMENT: sn-1 2 +M_G21C15H1_M: + ATOMNAME: H14D + FRAGMENT: sn-1 2 +M_G21C15H2_M: + ATOMNAME: H14E + FRAGMENT: sn-1 2 +M_G21C15H3_M: + ATOMNAME: H14F + FRAGMENT: sn-1 2 +# ------------------- +M_G12C3_M: + ATOMNAME: CC2 + FRAGMENT: sn-2 1 +M_G12C3H1_M: + ATOMNAME: H2R + FRAGMENT: sn-2 1 +M_G12C3H2_M: + ATOMNAME: H2S + FRAGMENT: sn-2 1 +M_G12C4_M: + ATOMNAME: CC3 + FRAGMENT: sn-2 1 +M_G12C4H1_M: + ATOMNAME: H3R + FRAGMENT: sn-2 1 +M_G12C4H2_M: + ATOMNAME: H3S + FRAGMENT: sn-2 1 +M_G12C5_M: + ATOMNAME: CC4 + FRAGMENT: sn-2 1 +M_G12C5H1_M: + ATOMNAME: H4R + FRAGMENT: sn-2 1 +M_G12C5H2_M: + ATOMNAME: H4S + FRAGMENT: sn-2 1 +M_G12C6_M: + ATOMNAME: CC5 + FRAGMENT: sn-2 1 +M_G12C6H1_M: + ATOMNAME: H5R + FRAGMENT: sn-2 1 +M_G12C6H2_M: + ATOMNAME: H5S + FRAGMENT: sn-2 1 +M_G12C7_M: + ATOMNAME: CC6 + FRAGMENT: sn-2 1 +M_G12C7H1_M: + ATOMNAME: H6R + FRAGMENT: sn-2 1 +M_G12C7H2_M: + ATOMNAME: H6S + FRAGMENT: sn-2 1 +M_G12C8_M: + ATOMNAME: CC7 + FRAGMENT: sn-2 1 +M_G12C8H1_M: + ATOMNAME: H7R + FRAGMENT: sn-2 1 +M_G12C8H2_M: + ATOMNAME: H7S + FRAGMENT: sn-2 1 +M_G12C9_M: + ATOMNAME: CC8 + FRAGMENT: sn-2 1 +M_G12C9H1_M: + ATOMNAME: H8R + FRAGMENT: sn-2 1 +M_G12C9H2_M: + ATOMNAME: H8S + FRAGMENT: sn-2 1 +M_G12C10_M: + ATOMNAME: CC9 + FRAGMENT: sn-2 1 +M_G12C10H1_M: + ATOMNAME: H9R + FRAGMENT: sn-2 1 +M_G12C10H2_M: + ATOMNAME: H9S + FRAGMENT: sn-2 1 +M_G12C11_M: + ATOMNAME: CC10 + FRAGMENT: sn-2 1 +M_G12C11H1_M: + ATOMNAME: H10R + FRAGMENT: sn-2 1 +M_G12C11H2_M: + ATOMNAME: H10S + FRAGMENT: sn-2 1 +M_G12C12_M: + ATOMNAME: CC11 + FRAGMENT: sn-2 1 +M_G12C12H1_M: + ATOMNAME: H11R + FRAGMENT: sn-2 1 +M_G12C12H2_M: + ATOMNAME: H11S + FRAGMENT: sn-2 1 +M_G12C13_M: + ATOMNAME: CC12 + FRAGMENT: sn-2 1 +M_G12C13H1_M: + ATOMNAME: H12R + FRAGMENT: sn-2 1 +M_G12C13H2_M: + ATOMNAME: H12S + FRAGMENT: sn-2 1 +M_G12C14_M: + ATOMNAME: CC13 + FRAGMENT: sn-2 1 +M_G12C14H1_M: + ATOMNAME: H13R + FRAGMENT: sn-2 1 +M_G12C14H2_M: + ATOMNAME: H13S + FRAGMENT: sn-2 1 +M_G12C15_M: + ATOMNAME: CC14 + FRAGMENT: sn-2 1 +M_G12C15H1_M: + ATOMNAME: H14R + FRAGMENT: sn-2 1 +M_G12C15H2_M: + ATOMNAME: H14S + FRAGMENT: sn-2 1 +M_G12C15H3_M: + ATOMNAME: H14T + FRAGMENT: sn-2 1 +# ------------------- +M_G11C3_M: + ATOMNAME: CD2 + FRAGMENT: sn-1 1 +M_G11C3H1_M: + ATOMNAME: H2X + FRAGMENT: sn-1 1 +M_G11C3H2_M: + ATOMNAME: H2Y + FRAGMENT: sn-1 1 +M_G11C4_M: + ATOMNAME: CD3 + FRAGMENT: sn-1 1 +M_G11C4H1_M: + ATOMNAME: H3X + FRAGMENT: sn-1 1 +M_G11C4H2_M: + ATOMNAME: H3Y + FRAGMENT: sn-1 1 +M_G11C5_M: + ATOMNAME: CD4 + FRAGMENT: sn-1 1 +M_G11C5H1_M: + ATOMNAME: H4X + FRAGMENT: sn-1 1 +M_G11C5H2_M: + ATOMNAME: H4Y + FRAGMENT: sn-1 1 +M_G11C6_M: + ATOMNAME: CD5 + FRAGMENT: sn-1 1 +M_G11C6H1_M: + ATOMNAME: H5X + FRAGMENT: sn-1 1 +M_G11C6H2_M: + ATOMNAME: H5Y + FRAGMENT: sn-1 1 +M_G11C7_M: + ATOMNAME: CD6 + FRAGMENT: sn-1 1 +M_G11C7H1_M: + ATOMNAME: H6X + FRAGMENT: sn-1 1 +M_G11C7H2_M: + ATOMNAME: H6Y + FRAGMENT: sn-1 1 +M_G11C8_M: + ATOMNAME: CD7 + FRAGMENT: sn-1 1 +M_G11C8H1_M: + ATOMNAME: H7X + FRAGMENT: sn-1 1 +M_G11C8H2_M: + ATOMNAME: H7Y + FRAGMENT: sn-1 1 +M_G11C9_M: + ATOMNAME: CD8 + FRAGMENT: sn-1 1 +M_G11C9H1_M: + ATOMNAME: H8X + FRAGMENT: sn-1 1 +M_G11C9H2_M: + ATOMNAME: H8Y + FRAGMENT: sn-1 1 +M_G11C10_M: + ATOMNAME: CD9 + FRAGMENT: sn-1 1 +M_G11C10H1_M: + ATOMNAME: H9X + FRAGMENT: sn-1 1 +M_G11C10H2_M: + ATOMNAME: H9Y + FRAGMENT: sn-1 1 +M_G11C11_M: + ATOMNAME: CD10 + FRAGMENT: sn-1 1 +M_G11C11H1_M: + ATOMNAME: H10X + FRAGMENT: sn-1 1 +M_G11C11H2_M: + ATOMNAME: H10Y + FRAGMENT: sn-1 1 +M_G11C12_M: + ATOMNAME: CD11 + FRAGMENT: sn-1 1 +M_G11C12H1_M: + ATOMNAME: H11X + FRAGMENT: sn-1 1 +M_G11C12H2_M: + ATOMNAME: H11Y + FRAGMENT: sn-1 1 +M_G11C13_M: + ATOMNAME: CD12 + FRAGMENT: sn-1 1 +M_G11C13H1_M: + ATOMNAME: H12X + FRAGMENT: sn-1 1 +M_G11C13H2_M: + ATOMNAME: H12Y + FRAGMENT: sn-1 1 +M_G11C14_M: + ATOMNAME: CD13 + FRAGMENT: sn-1 1 +M_G11C14H1_M: + ATOMNAME: H13X + FRAGMENT: sn-1 1 +M_G11C14H2_M: + ATOMNAME: H13Y + FRAGMENT: sn-1 1 +M_G11C15_M: + ATOMNAME: CD14 + FRAGMENT: sn-1 1 +M_G11C15H1_M: + ATOMNAME: H14X + FRAGMENT: sn-1 1 +M_G11C15H2_M: + ATOMNAME: H14Y + FRAGMENT: sn-1 1 +M_G11C15H3_M: + ATOMNAME: H14Z + FRAGMENT: sn-1 1 diff --git a/Scripts/DatabankLib/mapping_files/mappingTOCL2charmm.yaml b/Scripts/DatabankLib/mapping_files/mappingTOCL2charmm.yaml index 7ff78a29f..3a9e2b81c 100644 --- a/Scripts/DatabankLib/mapping_files/mappingTOCL2charmm.yaml +++ b/Scripts/DatabankLib/mapping_files/mappingTOCL2charmm.yaml @@ -1,23 +1,49 @@ -M_G13C4_M: +# ===================== +# Headgroups +# ===================== +# central glycerol +M_G01_M: + ATOMNAME: C1 + FRAGMENT: headgroup +M_G01H1_M: + ATOMNAME: HG11 + FRAGMENT: headgroup +M_G01H2_M: + ATOMNAME: HG12 + FRAGMENT: headgroup +M_G02_M: + ATOMNAME: C2 + FRAGMENT: headgroup +M_G02H1_M: + ATOMNAME: HG22 + FRAGMENT: headgroup +M_G02O1_M: + ATOMNAME: OG12 + FRAGMENT: headgroup +M_G02O1H1_M: + ATOMNAME: HO12 + FRAGMENT: headgroup +M_G03_M: ATOMNAME: C3 FRAGMENT: headgroup -M_G13C4H1_M: +M_G03H1_M: ATOMNAME: HG31 FRAGMENT: headgroup -M_G13C4H2_M: +M_G03H2_M: ATOMNAME: HG32 FRAGMENT: headgroup -M_G13P2_M: +# -----gly1------------- +M_G13P1_M: ATOMNAME: P3 FRAGMENT: headgroup -M_G13P2O1_M: - ATOMNAME: OP33 +M_G13P1O1_M: + ATOMNAME: OP31 FRAGMENT: headgroup -M_G13P2O2_M: +M_G13P1O2_M: ATOMNAME: OP34 FRAGMENT: headgroup -M_G13O3_M: - ATOMNAME: OP31 +M_G13P1O3_M: + ATOMNAME: OP33 FRAGMENT: headgroup M_G13O1_M: ATOMNAME: OP32 @@ -31,42 +57,55 @@ M_G13H1_M: M_G13H2_M: ATOMNAME: H31K FRAGMENT: glycerol backbone 1 -M_G3C5_M: - ATOMNAME: C2 - FRAGMENT: headgroup -M_G3C5H1_M: - ATOMNAME: HG22 - FRAGMENT: headgroup -M_G3C5O1_M: - ATOMNAME: OG12 - FRAGMENT: headgroup -M_G3C5O1H1_M: - ATOMNAME: HO12 - FRAGMENT: headgroup -M_G23C4_M: - ATOMNAME: C1 - FRAGMENT: headgroup -M_G23C4H1_M: - ATOMNAME: HG11 - FRAGMENT: headgroup -M_G23C4H2_M: - ATOMNAME: HG12 - FRAGMENT: headgroup -M_G23P2_M: +M_G12_M: + ATOMNAME: C32 + FRAGMENT: glycerol backbone 1 +M_G12H1_M: + ATOMNAME: H32J + FRAGMENT: glycerol backbone 1 +M_G12O1_M: + ATOMNAME: O32 + FRAGMENT: glycerol backbone 1 +M_G12C2_M: + ATOMNAME: CC1 + FRAGMENT: sn-2 1 +M_G12C2O1_M: + ATOMNAME: OC1 + FRAGMENT: sn-2 1 +M_G11_M: + ATOMNAME: C33 + FRAGMENT: glycerol backbone 1 +M_G11H1_M: + ATOMNAME: H33J + FRAGMENT: glycerol backbone 1 +M_G11H2_M: + ATOMNAME: H33K + FRAGMENT: glycerol backbone 1 +M_G11O1_M: + ATOMNAME: O33 + FRAGMENT: glycerol backbone 1 +M_G11C2_M: + ATOMNAME: CD1 + FRAGMENT: sn-1 1 +M_G11C2O1_M: + ATOMNAME: OD1 + FRAGMENT: sn-1 1 +# ----------gly2----------------- +M_G23P1_M: ATOMNAME: P1 FRAGMENT: headgroup -M_G23P2O1_M: +M_G23P1O1_M: + ATOMNAME: OP11 + FRAGMENT: headgroup +M_G23P1O2_M: ATOMNAME: OP13 FRAGMENT: headgroup -M_G23P2O1H1_M: +M_G23P1O2H1_M: ATOMNAME: HP13 FRAGMENT: headgroup -M_G23P2O2_M: +M_G23P1O3_M: ATOMNAME: OP14 FRAGMENT: headgroup -M_G23O3_M: - ATOMNAME: OP11 - FRAGMENT: headgroup M_G23O1_M: ATOMNAME: OP12 FRAGMENT: headgroup @@ -94,15 +133,6 @@ M_G22C2_M: M_G22C2O1_M: ATOMNAME: OA1 FRAGMENT: sn-2 2 -M_G22C3_M: - ATOMNAME: CA2 - FRAGMENT: sn-2 2 -M_G22C3H1_M: - ATOMNAME: H2A - FRAGMENT: sn-2 2 -M_G22C3H2_M: - ATOMNAME: H2B - FRAGMENT: sn-2 2 M_G21_M: ATOMNAME: C13 FRAGMENT: glycerol backbone 2 @@ -121,66 +151,19 @@ M_G21C2_M: M_G21C2O1_M: ATOMNAME: OB1 FRAGMENT: sn-1 2 -M_G21C3_M: - ATOMNAME: CB2 - FRAGMENT: sn-1 2 -M_G21C3H1_M: - ATOMNAME: H2D - FRAGMENT: sn-1 2 -M_G21C3H2_M: - ATOMNAME: H2E - FRAGMENT: sn-1 2 -M_G12_M: - ATOMNAME: C32 - FRAGMENT: glycerol backbone 1 -M_G12H1_M: - ATOMNAME: H32J - FRAGMENT: glycerol backbone 1 -M_G12O1_M: - ATOMNAME: O32 - FRAGMENT: glycerol backbone 1 -M_G12C2_M: - ATOMNAME: CC1 - FRAGMENT: sn-2 1 -M_G12C2O1_M: - ATOMNAME: OC1 - FRAGMENT: sn-2 1 -M_G12C3_M: - ATOMNAME: CC2 - FRAGMENT: sn-2 1 -M_G12C3H1_M: - ATOMNAME: H2R - FRAGMENT: sn-2 1 -M_G12C3H2_M: - ATOMNAME: H2S - FRAGMENT: sn-2 1 -M_G11_M: - ATOMNAME: C33 - FRAGMENT: glycerol backbone 1 -M_G11H1_M: - ATOMNAME: H33J - FRAGMENT: glycerol backbone 1 -M_G11H2_M: - ATOMNAME: H33K - FRAGMENT: glycerol backbone 1 -M_G11O1_M: - ATOMNAME: O33 - FRAGMENT: glycerol backbone 1 -M_G11C2_M: - ATOMNAME: CD1 - FRAGMENT: sn-1 1 -M_G11C2O1_M: - ATOMNAME: OD1 - FRAGMENT: sn-1 1 -M_G11C3_M: - ATOMNAME: CD2 - FRAGMENT: sn-1 1 -M_G11C3H1_M: - ATOMNAME: H2X - FRAGMENT: sn-1 1 -M_G11C3H2_M: - ATOMNAME: H2Y - FRAGMENT: sn-1 1 + +# ============================== +# starting all tail descriptions +# ============================== +M_G22C3_M: + ATOMNAME: CA2 + FRAGMENT: sn-2 2 +M_G22C3H1_M: + ATOMNAME: H2A + FRAGMENT: sn-2 2 +M_G22C3H2_M: + ATOMNAME: H2B + FRAGMENT: sn-2 2 M_G22C4_M: ATOMNAME: CA3 FRAGMENT: sn-2 2 @@ -322,6 +305,16 @@ M_G22C19H2_M: M_G22C19H3_M: ATOMNAME: H18C FRAGMENT: sn-2 2 +# ------------------- +M_G21C3_M: + ATOMNAME: CB2 + FRAGMENT: sn-1 2 +M_G21C3H1_M: + ATOMNAME: H2D + FRAGMENT: sn-1 2 +M_G21C3H2_M: + ATOMNAME: H2E + FRAGMENT: sn-1 2 M_G21C4_M: ATOMNAME: CB3 FRAGMENT: sn-1 2 @@ -463,6 +456,16 @@ M_G21C19H2_M: M_G21C19H3_M: ATOMNAME: H18F FRAGMENT: sn-1 2 +# ------------------- +M_G12C3_M: + ATOMNAME: CC2 + FRAGMENT: sn-2 1 +M_G12C3H1_M: + ATOMNAME: H2R + FRAGMENT: sn-2 1 +M_G12C3H2_M: + ATOMNAME: H2S + FRAGMENT: sn-2 1 M_G12C4_M: ATOMNAME: CC3 FRAGMENT: sn-2 1 @@ -604,6 +607,16 @@ M_G12C19H2_M: M_G12C19H3_M: ATOMNAME: H18T FRAGMENT: sn-2 1 +# ------------------- +M_G11C3_M: + ATOMNAME: CD2 + FRAGMENT: sn-1 1 +M_G11C3H1_M: + ATOMNAME: H2X + FRAGMENT: sn-1 1 +M_G11C3H2_M: + ATOMNAME: H2Y + FRAGMENT: sn-1 1 M_G11C4_M: ATOMNAME: CD3 FRAGMENT: sn-1 1 diff --git a/Scripts/DatabankLib/mapping_files/mappingTOCLcharmm.yaml b/Scripts/DatabankLib/mapping_files/mappingTOCLcharmm.yaml index 9cc228385..eec3da803 100644 --- a/Scripts/DatabankLib/mapping_files/mappingTOCLcharmm.yaml +++ b/Scripts/DatabankLib/mapping_files/mappingTOCLcharmm.yaml @@ -1,23 +1,49 @@ -M_G13C4_M: +# ===================== +# Headgroups +# ===================== +# central glycerol +M_G01_M: + ATOMNAME: C1 + FRAGMENT: headgroup +M_G01H1_M: + ATOMNAME: HG11 + FRAGMENT: headgroup +M_G01H2_M: + ATOMNAME: HG12 + FRAGMENT: headgroup +M_G02_M: + ATOMNAME: C2 + FRAGMENT: headgroup +M_G02H1_M: + ATOMNAME: HG22 + FRAGMENT: headgroup +M_G02O1_M: + ATOMNAME: OG12 + FRAGMENT: headgroup +M_G02O1H1_M: + ATOMNAME: HO12 + FRAGMENT: headgroup +M_G03_M: ATOMNAME: C3 FRAGMENT: headgroup -M_G13C4H1_M: +M_G03H1_M: ATOMNAME: HG31 FRAGMENT: headgroup -M_G13C4H2_M: +M_G03H2_M: ATOMNAME: HG32 FRAGMENT: headgroup -M_G13P2_M: +# -----gly1------------- +M_G13P1_M: ATOMNAME: P3 FRAGMENT: headgroup -M_G13P2O1_M: - ATOMNAME: OP33 +M_G13P1O1_M: + ATOMNAME: OP31 FRAGMENT: headgroup -M_G13P2O2_M: +M_G13P1O2_M: ATOMNAME: OP34 FRAGMENT: headgroup -M_G13O3_M: - ATOMNAME: OP31 +M_G13P1O3_M: + ATOMNAME: OP33 FRAGMENT: headgroup M_G13O1_M: ATOMNAME: OP32 @@ -31,39 +57,52 @@ M_G13H1_M: M_G13H2_M: ATOMNAME: H31K FRAGMENT: glycerol backbone 1 -M_G3C5_M: - ATOMNAME: C2 - FRAGMENT: headgroup -M_G3C5H1_M: - ATOMNAME: HG22 - FRAGMENT: headgroup -M_G3C5O1_M: - ATOMNAME: OG12 - FRAGMENT: headgroup -M_G3C5O1H1_M: - ATOMNAME: HO12 - FRAGMENT: headgroup -M_G23C4_M: - ATOMNAME: C1 - FRAGMENT: headgroup -M_G23C4H1_M: - ATOMNAME: HG11 - FRAGMENT: headgroup -M_G23C4H2_M: - ATOMNAME: HG12 - FRAGMENT: headgroup -M_G23P2_M: +M_G12_M: + ATOMNAME: C32 + FRAGMENT: glycerol backbone 1 +M_G12H1_M: + ATOMNAME: H32J + FRAGMENT: glycerol backbone 1 +M_G12O1_M: + ATOMNAME: O32 + FRAGMENT: glycerol backbone 1 +M_G12C2_M: + ATOMNAME: CC1 + FRAGMENT: sn-2 1 +M_G12C2O1_M: + ATOMNAME: OC1 + FRAGMENT: sn-2 1 +M_G11_M: + ATOMNAME: C33 + FRAGMENT: glycerol backbone 1 +M_G11H1_M: + ATOMNAME: H33J + FRAGMENT: glycerol backbone 1 +M_G11H2_M: + ATOMNAME: H33K + FRAGMENT: glycerol backbone 1 +M_G11O1_M: + ATOMNAME: O33 + FRAGMENT: glycerol backbone 1 +M_G11C2_M: + ATOMNAME: CD1 + FRAGMENT: sn-1 1 +M_G11C2O1_M: + ATOMNAME: OD1 + FRAGMENT: sn-1 1 +# ----------gly2----------------- +M_G23P1_M: ATOMNAME: P1 FRAGMENT: headgroup -M_G23P2O1_M: +M_G23P1O1_M: + ATOMNAME: OP11 + FRAGMENT: headgroup +M_G23P1O2_M: ATOMNAME: OP13 FRAGMENT: headgroup -M_G23P2O2_M: +M_G23P1O3_M: ATOMNAME: OP14 FRAGMENT: headgroup -M_G23O3_M: - ATOMNAME: OP11 - FRAGMENT: headgroup M_G23O1_M: ATOMNAME: OP12 FRAGMENT: headgroup @@ -91,15 +130,6 @@ M_G22C2_M: M_G22C2O1_M: ATOMNAME: OA1 FRAGMENT: sn-2 2 -M_G22C3_M: - ATOMNAME: CA2 - FRAGMENT: sn-2 2 -M_G22C3H1_M: - ATOMNAME: H2A - FRAGMENT: sn-2 2 -M_G22C3H2_M: - ATOMNAME: H2B - FRAGMENT: sn-2 2 M_G21_M: ATOMNAME: C13 FRAGMENT: glycerol backbone 2 @@ -118,66 +148,19 @@ M_G21C2_M: M_G21C2O1_M: ATOMNAME: OB1 FRAGMENT: sn-1 2 -M_G21C3_M: - ATOMNAME: CB2 - FRAGMENT: sn-1 2 -M_G21C3H1_M: - ATOMNAME: H2D - FRAGMENT: sn-1 2 -M_G21C3H2_M: - ATOMNAME: H2E - FRAGMENT: sn-1 2 -M_G12_M: - ATOMNAME: C32 - FRAGMENT: glycerol backbone 1 -M_G12H1_M: - ATOMNAME: H32J - FRAGMENT: glycerol backbone 1 -M_G12O1_M: - ATOMNAME: O32 - FRAGMENT: glycerol backbone 1 -M_G12C2_M: - ATOMNAME: CC1 - FRAGMENT: sn-2 1 -M_G12C2O1_M: - ATOMNAME: OC1 - FRAGMENT: sn-2 1 -M_G12C3_M: - ATOMNAME: CC2 - FRAGMENT: sn-2 1 -M_G12C3H1_M: - ATOMNAME: H2R - FRAGMENT: sn-2 1 -M_G12C3H2_M: - ATOMNAME: H2S - FRAGMENT: sn-2 1 -M_G11_M: - ATOMNAME: C33 - FRAGMENT: glycerol backbone 1 -M_G11H1_M: - ATOMNAME: H33J - FRAGMENT: glycerol backbone 1 -M_G11H2_M: - ATOMNAME: H33K - FRAGMENT: glycerol backbone 1 -M_G11O1_M: - ATOMNAME: O33 - FRAGMENT: glycerol backbone 1 -M_G11C2_M: - ATOMNAME: CD1 - FRAGMENT: sn-1 1 -M_G11C2O1_M: - ATOMNAME: OD1 - FRAGMENT: sn-1 1 -M_G11C3_M: - ATOMNAME: CD2 - FRAGMENT: sn-1 1 -M_G11C3H1_M: - ATOMNAME: H2X - FRAGMENT: sn-1 1 -M_G11C3H2_M: - ATOMNAME: H2Y - FRAGMENT: sn-1 1 + +# ============================== +# starting all tail descriptions +# ============================== +M_G22C3_M: + ATOMNAME: CA2 + FRAGMENT: sn-2 2 +M_G22C3H1_M: + ATOMNAME: H2A + FRAGMENT: sn-2 2 +M_G22C3H2_M: + ATOMNAME: H2B + FRAGMENT: sn-2 2 M_G22C4_M: ATOMNAME: CA3 FRAGMENT: sn-2 2 @@ -319,6 +302,16 @@ M_G22C19H2_M: M_G22C19H3_M: ATOMNAME: H18C FRAGMENT: sn-2 2 +# ------------------- +M_G21C3_M: + ATOMNAME: CB2 + FRAGMENT: sn-1 2 +M_G21C3H1_M: + ATOMNAME: H2D + FRAGMENT: sn-1 2 +M_G21C3H2_M: + ATOMNAME: H2E + FRAGMENT: sn-1 2 M_G21C4_M: ATOMNAME: CB3 FRAGMENT: sn-1 2 @@ -460,6 +453,16 @@ M_G21C19H2_M: M_G21C19H3_M: ATOMNAME: H18F FRAGMENT: sn-1 2 +# ------------------- +M_G12C3_M: + ATOMNAME: CC2 + FRAGMENT: sn-2 1 +M_G12C3H1_M: + ATOMNAME: H2R + FRAGMENT: sn-2 1 +M_G12C3H2_M: + ATOMNAME: H2S + FRAGMENT: sn-2 1 M_G12C4_M: ATOMNAME: CC3 FRAGMENT: sn-2 1 @@ -601,6 +604,16 @@ M_G12C19H2_M: M_G12C19H3_M: ATOMNAME: H18T FRAGMENT: sn-2 1 +# ------------------- +M_G11C3_M: + ATOMNAME: CD2 + FRAGMENT: sn-1 1 +M_G11C3H1_M: + ATOMNAME: H2X + FRAGMENT: sn-1 1 +M_G11C3H2_M: + ATOMNAME: H2Y + FRAGMENT: sn-1 1 M_G11C4_M: ATOMNAME: CD3 FRAGMENT: sn-1 1 diff --git a/Scripts/DatabankLib/settings/molecules.py b/Scripts/DatabankLib/settings/molecules.py index 97412e7ea..6917f88b5 100644 --- a/Scripts/DatabankLib/settings/molecules.py +++ b/Scripts/DatabankLib/settings/molecules.py @@ -176,6 +176,10 @@ "REQUIRED": False, "TYPE": "string", }, + "TMCL": { + "REQUIRED": False, + "TYPE": "string", + }, "GM1": { "REQUIRED": False, "TYPE": "string", @@ -188,6 +192,10 @@ "REQUIRED": False, "TYPE": "string", }, + "BOG": { + "REQUIRED": False, + "TYPE": "string", + } } @@ -224,6 +232,10 @@ "REQUIRED": False, "TYPE": "string", }, + "TMA": { + "REQUIRED": False, + "TYPE": "string", + } }