9777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 9 9 9 9 9 9 8 8 6 6 6 6 1 1 2 3 4 5 6 7 8 8 9 10 10 11 10 10 11 11 12 12 12 13 14 13 11 12 13 1 1 1 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.3199 -1.0853 0.6859 1.5836 -0.9741 -1.6905 -2.6497 2.3845 1.5528 -0.5037 0.863 -1.4607 1.6142 2.8836 0.7868 1.8198 0.4768 1.6504 -1.6476 -0.6354 -0.2559 -0.4092 -1.797 0.6636 0.5213 -0.4794 -0.6942 -1.1941 1.5989 -0.1561 -1.7457 -0.152 0.4849 -1.3049 0.6164 1.1533 -0.4487 0.255 -0.3948 0.0179 0.0756 1.4651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000263100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.7307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.28 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12138922573280022440 13024252 1 13913455858852544578 137420 1 11368444748129285929 16945 1 18410566288681001982 18185500 45 18341056318829587055 21922407 69 18060146474047406250 241688 4 17905897976393810922 2748010 2 18050568439184596278 29004967 10 18116441520966204713 369184 2 17417517017358115947 5084963 1 18054528918827844755 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 204.88 2.66 1.57 1.18 0.17 0.05 0.11 -0.6 -0.38 -0.18 0.06 -0.06 0.08 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 426.257 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 6 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.34 10 0.68 11 0.74 12 1.02 13 0.66 14 0.5 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.65 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 8 acceptor 1 9 acceptor 3 8 9 13 anion 13 0 0 0 0 0 0 0 1 1