5054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 3 13 4 14 5 6 5 7 9 8 10 8 11 12 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.3866 -2.3868 1.2079 -1.208 -0.0001 1.2081 -1.2079 0.0002 -0.0075 2.1459 -2.1421 0.0003 2.1998 -3.1197 1.0334 1.0332 0.3531 0.3529 1.0504 -1.0418 -1.0419 -1.7392 2.1376 -1.5907 -1.5972 -2.8254 1.9879 0.3937 0.0003 0.0003 -0.0002 -0.0003 -0.0003 -0.0001 0.0001 0.0001 -0.0002 0.0001 0.0004 0.0004 0.0002 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013BE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.3003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18122631822980656054 18185500 45 17330273870797653963 20096714 4 18410856516737732299 21040471 1 18410574002399931076 23552423 10 18260550082276859334 241688 4 16898774883131238314 29004967 10 17975140837881171387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 2.47 1.67 0.59 0 0.45 0 -0.98 0 0 0 0 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 319.042 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 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 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 5