9228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 3 9 4 9 4 5 6 7 10 8 11 8 12 13 14 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 -1.5325 -1.6239 -0.2515 -0.3114 0.9233 0.8858 2.1086 2.0929 -2.2913 0.9246 0.8856 3.0629 3.0338 -3.3618 -1.1551 1.1095 -0.6824 0.7035 -1.4241 1.4335 -0.6808 0.7195 -0.0235 -2.5069 2.5184 -1.2022 1.2642 -0.1636 0 -0.0001 0 -0.0001 0 0 0 0 0.0001 0 0.0001 0.0001 0.0001 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000240C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.5437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.267 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410573985167288388 18185500 45 18338796715165696546 21040471 1 18266741466295956736 23402655 69 18195790909323110053 23552423 10 18333453148837066358 2748010 2 18410575101900970540 29004967 10 18334862705468891720 5084963 1 18272373113166034002 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 174.37 2.89 1.53 0.6 0.33 0 0 -0.01 0 -0.24 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 386.322 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 -0.28 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.57 3 0.14 4 0.23 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.33 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 5 1 2 3 4 9 rings 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1