7812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 3 13 14 4 5 6 9 7 10 8 11 8 12 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -3.0769 2.844 1.4337 0.7362 0.7363 -0.6587 -0.6586 -1.3561 1.2683 1.2683 -1.1889 -1.1889 3.3502 3.3502 0 0 0 -1.2079 1.208 -1.208 1.2079 0 -2.1558 2.1559 -2.1568 2.1568 -0.8755 0.8756 -0.0002 0 -0.0001 0 0 0.0001 0.0001 0 0 0 0.0001 0.0001 0.0002 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E8400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.8635 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 18410857663625726278 16945 1 18410573989514990215 18185500 45 18411133653792173287 21040471 1 18266741479048970341 23235685 24 18410570695222398125 23402655 69 18195509421609223069 23552423 10 18045228137120827166 2748010 2 18122627424765274983 29004967 10 18333737900921166849 5084963 1 18343865515240786273 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 161.52 3.44 1.36 0.61 0.83 0 0 0 0 -0.08 0 0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 325.072 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.1 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 14 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 2 -0.9 3 0.1 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.18 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1