66 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 8 6 6 6 6 6 6 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 8 9 5 7 4 13 5 6 8 7 10 9 9 11 12 1 1 1 1 2 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.877 3.2644 -1.5457 -0.698 -1.1819 0.6769 1.568 -0.2908 1.0841 1.0469 -0.6524 1.7667 -2.4587 0.7896 -0.2899 -1.9063 -0.8387 0.4695 -1.0738 -0.0006 1.5426 1.3076 -2.0965 2.5679 2.1535 -1.5704 0.0007 0.0002 0.0004 -0.0007 -0.0007 -0.0001 0.0003 -0.0002 0.0002 0.0002 0 0.0004 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000004200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.24 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 16526071794697481591 14325111 11 18338516335305575457 15310529 11 16588301636058044548 16714656 1 18410013191493268964 16945 1 18410575050403723236 18185500 45 18408038520075485850 193761 8 18050567644599802629 21040471 1 18410855425858256613 23235685 24 18340481171169032044 23402655 69 18050830141050333221 23552423 10 18116152349571512892 2748010 2 18267301121851284532 29004967 10 18188780443862407937 5084963 1 18200036290324514659 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 183.09 3.82 1.67 0.62 0.95 0.27 0 -0.16 0 -0.5 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.936 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 0.18 6 -0.15 7 0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 donor 6 4 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 3