11335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 6 6 7 8 8 8 9 9 9 4 19 4 5 8 4 6 9 7 10 7 11 12 13 14 15 16 17 18 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.0007 -1.208 1.2081 0.0002 -1.2084 1.2076 -0.0006 -2.5113 2.5117 -2.1406 2.1396 -0.0009 -2.6054 -2.6058 -3.3609 2.5947 2.5973 3.3645 -0.902 -2.1355 -0.0743 -0.0737 -0.7715 1.3206 1.3212 2.0183 -0.8031 -0.8019 1.8793 1.8802 3.1044 -1.426 -1.4268 -0.1111 -1.4346 -1.4272 -0.1147 -2.4892 0 0.0003 0.0004 0.0005 -0.0001 0.0001 -0.0002 -0.0004 -0.0006 -0.0004 -0.0002 -0.0005 -0.8962 0.8947 -0.0002 0.8893 -0.8955 0.0038 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002C4700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.9416 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 12423570 1 16043904588440709205 16945 1 18410855455833233475 18185500 45 18266458711260651877 21040471 1 17906453581963607877 23552423 10 18045230340623672886 241688 4 18410573955086959745 2748010 2 18410288116428815877 29004967 10 18263364857412784729 5084963 1 18202283606192251898 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 179.35 2.72 2.06 0.61 0 0.26 0 -0.87 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 371.201 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 10 0.15 11 0.15 12 0.15 19 0.45 2 -0.14 3 -0.14 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 donor 6 2 3 4 5 6 7 rings 9 0 0 0 0 0 0 0 1 2