2094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 8 10 9 3 7 12 8 13 7 10 9 10 7 8 9 11 14 2 1 1 1 1 1 2 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 1.8177 -2.1033 -2.3796 0.0355 2.0055 -0.1352 -0.7301 -1.2163 1.3104 1.3952 -1.2657 -2.7958 -3.2696 2.0309 1.8841 -0.6662 0.6473 -1.8203 -0.4224 0.5845 -0.7809 1.3787 0.7697 -1.5745 2.4553 -1.3996 1.0424 -2.4754 -0.0135 -0.0227 0.018 -0.0004 0.0069 0.0054 -0.007 0.0068 -0.0027 0.0095 -0.0134 0.0464 -0.2523 0.0191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000082E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.2911 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.311 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18338516331115953799 18185500 45 18050849914113717130 21040471 1 18266740366710508416 23552423 10 18407760330701342375 241688 4 17618787950982402834 2748010 2 18337955717524423927 29004967 10 18192436264105616842 5084963 1 18201999910738489723 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180 2.72 1.91 0.57 0.61 0.07 0 0.23 0 -0.63 0 0 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 396.902 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95 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 -0.57 10 0.6 11 0.15 12 0.4 13 0.4 14 0.06 2 -0.45 3 -0.5 4 -0.66 5 -0.66 6 0.03 7 0.49 8 -0.05 9 0.77 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 7 1 1 acceptor 1 2 donor 1 3 donor 1 5 donor 3 2 4 7 cation 5 2 3 6 7 8 rings 6 4 5 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 13