6917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 7 7 8 8 6 4 6 7 4 5 9 10 11 12 6 13 14 8 15 16 17 2 1 1 1 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 15 16 17 -0.8853 0.3943 -1.3316 0.1224 -1.9334 -0.774 1.6581 2.7496 -1.8368 -1.4012 0.2653 0.7467 -2.2567 -2.764 1.7443 3.7281 2.7381 -2.0001 -0.0162 1.5123 1.3931 0.1734 -0.7846 -0.523 0.2451 2.3648 1.6283 1.6773 2.0116 0.178 -0.1128 -1.6015 -0.2226 1.3252 0.0574 -0.0225 0.2483 -0.1648 -0.1568 -0.0104 0.0319 0.0169 -0.214 1.3373 -1.2132 0.4868 -1.2024 0.4928 0.1061 0.0723 -0.0584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001B0500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.2342 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 16714656 1 18410294687765448548 18185500 45 18261673774216888990 21040471 1 18338799987957136852 23552423 10 18043813306305689548 23552449 1 18340484581589180520 29004967 10 15285364985550484212 369184 2 16225764116702030752 5084963 1 17985258582466086896 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 153.79 2.89 1.66 0.61 1.82 0.31 0 -0.33 -0.02 -0.67 -0.05 -0.01 -0.04 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 306.493 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.57 15 0.15 16 0.15 17 0.15 2 -0.47 4 0.3 5 0.06 6 0.57 7 -0.04 8 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 5 2 3 4 5 6 rings 8 0 0 0 0 0 0 0 1 2