54719647 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 10 11 11 12 12 13 14 14 15 15 8 24 7 4 6 7 5 9 8 11 14 16 17 10 10 12 18 19 13 20 13 21 22 15 23 25 26 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 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 2.5247 -2.1081 -0.9812 0.258 1.4306 -2.191 -1.0733 1.3493 0.3261 0.1814 2.628 1.5267 2.6755 -2.668 -3.8788 -1.9955 -2.9617 -0.5284 0.1111 3.5468 1.5617 3.6118 -2.0203 2.3297 -4.1717 -4.5947 2.319 2.2248 0.1828 -0.5232 0.1931 -0.5671 1.5654 1.6568 -1.9224 2.2881 -0.5169 -2.6057 -1.9043 -1.2826 -1.1077 -1.2586 0.1204 -2.5309 3.3663 0.004 -3.6851 -2.4329 -2.0063 3.27 -1.6641 -0.4117 -0.4711 0.364 0.4209 0.2574 -0.0624 0.7497 0.2595 -0.1902 0.3951 -0.0534 -0.2654 0.2063 -0.1287 -0.4701 -1.0116 1.5763 1.118 0.6712 -0.1569 -0.5257 0.3207 -0.2816 -0.9558 -0.5337 -1.8953 -0.5886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342F49F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.4349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18410291372272476429 10967382 1 18266180728060840826 11206711 2 18335430023367240374 11578080 2 17559933525105926033 12202030 40 16557913286344900022 13140716 1 18337961082197429632 13380535 76 18122062271942043178 14178342 30 18267853987284629936 14251711 518 17902796262629178403 14251717 144 18339072821586482511 14617773 55 18059308616307074873 15001771 113 18339640027773158397 16945 1 18337120050228021186 193761 8 18337958895837496968 20645476 183 16741191905981145030 20645477 70 18340481274955499607 20871998 184 17836654019789581339 21501502 16 18410860923379621640 21634736 98 18412260631704366943 22112679 90 17846791714866728859 2334 1 18409738378005819552 23388829 49 18412536617849880114 23419403 2 17254771747258421424 23552423 10 18409172095004509905 23559900 14 17765434245877445086 238 59 17544710928163436063 25 1 18119521283385258423 257057 1 18120077399734702730 2748010 2 18408610253326997024 34934 24 17974850566843132466 63268167 104 18196655309575948667 6338986 31 18267287768924912495 6992083 37 17910123408121510761 7364860 26 18341891917723030720 7832392 63 18195249901518320217 81228 2 17978223868427673571 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.97 4.62 3.11 0.79 2.8 0.77 0.03 -1.78 1.21 -1.08 0.02 0.34 -0.11 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.817 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.53 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.29 15 -0.3 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.15 26 0.15 3 -0.48 4 0.12 5 0.03 6 0.44 7 0.62 8 0.05 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 15 hydrophobe 1 2 acceptor 6 3 4 5 7 8 10 rings 6 4 5 9 11 12 13 rings 15 0 0 0 0 0 0 0 1 3