7722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 8 4 5 8 6 7 9 6 10 7 11 12 13 14 15 16 17 18 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.3213 0.9615 -1.7919 0.2732 0.2732 -1.1035 -1.1035 2.4334 -3.2638 0.7982 0.7982 -1.6284 -1.6282 2.7436 2.7435 -3.7371 -3.7372 -3.4692 0 0 0 1.208 -1.208 1.208 -1.208 0 0 2.1559 -2.1559 2.1556 -2.1556 -0.8815 0.8815 -0.8806 0.8802 0.0004 -0.9564 0.3441 -0.1051 0.2318 0.2318 0.0073 0.0073 0.5841 -0.3449 0.3158 0.3158 -0.0804 -0.0805 1.1553 1.1552 0.1027 0.1033 -1.4199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E2A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.0402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18337381661054990565 12032990 46 18341055206739103379 12897270 3 18410575080631868812 14325111 11 18409726240227534120 14993402 34 18113338621653175740 15310529 11 16660635246005615721 16714656 1 18410573985183099674 16945 1 18410569587226259491 20201158 50 17989213629271449614 20645464 45 17988062487720261840 20645476 183 17821734969956453494 21040471 1 18338226064214490425 21293036 1 18408324405867552132 23235685 24 18408599253857398413 23402655 69 18123164850804781893 23552423 10 18044372957613334188 2748010 2 18049996985353892035 29004967 10 18343861125884397691 5084963 1 18201999923644588096 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 187.09 4.51 1.26 0.81 1.02 0 0.08 0 1.25 -0.27 -0.08 0.41 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 372.386 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.29 10 0.15 11 0.15 12 0.15 13 0.15 2 -0.14 3 -0.14 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.43 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 1 6 2 3 4 5 6 7 rings 9 0 0 0 0 0 0 0 1 1