5798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 3 8 10 4 8 4 5 6 7 11 9 12 9 14 13 15 1 1 1 1 2 1 2 2 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 1.5466 1.6283 0.2393 0.317 -0.9675 -0.8699 -2.1388 2.3379 -2.093 1.868 -1.0004 -0.8451 3.4166 -3.1028 -3.0205 1.1309 -1.0902 0.7166 -0.6734 1.4168 -1.4256 0.6524 0.0161 -0.7436 2.0898 2.5004 -2.5106 0.0792 1.1552 -1.3105 -0.0001 0.0001 -0.0001 0 0 -0.0001 0.0002 0.0001 0 -0.0002 0 -0.0001 0.0002 0.0002 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016A600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410573985162007143 18185500 45 18194681690298610967 21040471 1 18338517430527374272 23552423 10 18260832609146004622 2748010 2 18410855503220253223 29004967 10 18261960759488928083 369184 2 18410849962585860283 5084963 1 18272367538303765043 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 175.25 2.95 1.52 0.6 0.35 0 0 -0.01 0 -0.25 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 387.656 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.5 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 15 1 0.03 10 0.27 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.57 3 -0.15 4 0.23 5 -0.15 6 -0.15 7 -0.15 8 0.04 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 4 1 1 donor 3 1 2 8 cation 5 1 2 3 4 8 rings 6 3 4 5 6 7 9 rings 9 0 0 0 0 0 0 0 1 1