642322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 3 12 13 4 14 15 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 5 4 6 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.6331 -2.0033 0.4702 -0.7924 0.6925 0.3983 -0.8927 -0.7196 0.7179 -0.0994 1.6394 2.4819 1.7401 -2.8129 -1.9875 -0.8216 0.0777 -0.0151 -0.6594 1.4183 -0.0142 -1.6848 -0.7203 1.4757 2.0849 1.8186 -0.3993 -0.8182 -0.4032 0.9974 -0.0409 0.0969 0.3394 -0.2526 -0.1428 1.4336 0.1225 -1.3453 -1.2368 0.2136 0.2375 0.3336 -1.0548 -0.2935 -0.3413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009CD1200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -6.1489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9150878495173080282 16714656 1 18196940972035035678 20096714 4 18266742578587075813 21015797 1 8860460108019694002 24536 1 18193260000399816883 29004967 10 18334580118143280130 5943 1 11918508803214244348 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.94 2 1.23 0.63 0.76 0.3 0 -0.14 -0.01 -0.49 0.08 -0.01 0.01 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 155.868 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 63.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.99 12 0.36 13 0.36 14 0.36 15 0.36 2 -0.99 3 0.27 4 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 1 1 0 0 0 0 0 1 1