68224539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 14 14 15 15 18 18 18 19 19 20 20 21 21 21 22 22 23 11 16 43 13 17 8 13 26 14 17 21 8 9 10 24 11 25 27 28 29 30 31 32 18 13 16 17 15 19 16 20 33 34 35 22 36 23 37 38 39 40 23 41 42 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 8 5 7 11 25 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 3.2401 -0.3689 1.4415 -0.4928 1.9 -2.4405 4.0768 3.3376 3.514 4.0522 3.7913 -0.3411 1.0887 -3.1042 -2.3838 -0.9604 -1.0935 4.9321 -4.4636 -3.0406 -3.1983 -5.099 -4.3876 5.1318 3.5637 1.4843 4.1162 3.5364 2.4843 4.6763 4.441 3.0389 5.7917 5.2243 4.6166 -5.0627 -2.5158 -3.5691 -4.0278 -2.5755 -6.1486 -4.877 0.5579 2.2817 1.968 -1.2122 -2.7625 0.1793 -1.5605 -0.864 0.2332 -0.991 -2.2312 1.6341 -0.4343 -0.5405 -0.2954 0.8635 0.7604 -1.6858 2.2244 -0.1806 2.1092 -2.7635 1.061 2.2065 -0.5724 0.1225 0.6778 -1.6968 -0.033 -1.3639 -2.9482 -2.1578 -2.642 1.5507 3.1836 2.3841 -1.048 3.0289 -2.6825 -2.8844 -3.6605 1.1296 3.1758 1.811 -1.1122 0.8222 1.8472 0.2154 0.0332 -0.1558 -0.6131 0.1754 -2.0322 0.0779 -0.2217 0.53 0.8856 -0.1822 0.1467 0.5129 0.1844 0.5679 -0.5295 0.1205 -0.4969 -0.5504 -0.2252 -0.7003 1.2437 -0.7493 -2.6155 -2.5608 -2.0358 -0.4664 1.0987 0.1245 0.5355 0.1316 1.6018 -0.7917 0.369 -1.5235 0.2068 -0.4365 -0.8209 -0.2398 1.0676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411061B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.9758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17400920194417594315 10498660 4 18409445886479971765 11405975 8 18411420592246898530 12173636 292 18410007762659888423 12236239 1 17967812704593677922 12670546 177 18343302569555991220 12916748 109 18335704961704354667 13583140 156 17604159129300580985 14790565 3 18269844125429129521 15196674 1 18411135835904513545 15420108 30 16686831922740223640 17492 89 18410577314184590158 17959699 21 18335138695788618164 1813 80 13398628342381340570 18186145 218 18260825969105479108 19862831 5 18412264999743888673 20645477 70 17632584838100272718 20715895 44 18339637819991539981 20871999 31 18270112543329960055 21033648 29 16153702073236175285 21859007 373 17679842848516242356 23227448 37 18336546105237521621 23366157 5 17756143389364620883 23402539 116 18271237214638629892 23557571 272 18270405026381547392 23558518 356 18115031925605989850 23559900 14 18272368647006817994 2748010 2 17980177993386349275 2838139 119 16807543147152358661 3004659 81 18412825755401512324 3545911 37 18411984684904505740 474 4 17676489492490687764 4990 188 18059855004666018991 5104073 3 18408323284849459578 5283173 99 18412824689959842792 633830 44 17603590737634222474 67856867 119 18410566319473695624 9709674 26 18340213006776149646 9981440 41 17901389219180813232 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.89 10.66 3.03 1.11 1.04 0.38 0.16 -3.72 2.68 0.06 0.07 0.97 0.19 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 928.086 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 4 17 14 12 21 5 11 23 20 18 28 26 30 22 7 2 9 24 6 3 29 16 27 25 19 10 13 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.57 11 0.45 12 0.03 13 0.62 14 0.12 15 0.03 16 0.05 17 0.62 18 0.06 19 -0.15 2 -0.53 20 -0.15 21 0.3 22 -0.15 23 -0.15 26 0.37 3 -0.57 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.45 5 -0.73 6 -0.48 8 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 3 7 9 10 hydrophobe 6 14 15 19 20 22 23 rings 6 6 12 14 15 16 17 rings 23 1 1 0 0 0 0 0 1 21