83887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 8 7 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.5137 -2.6025 1.5048 -1.7345 1.6733 0.7114 -0.6584 1.2853 -1.6931 0.6276 -1.0381 -0.5626 1.3321 2.552 1.8728 -3.2895 -1.5919 0.1004 -0.5767 -0.8795 1.7493 0.6595 1.0848 -0.5349 -0.0111 0.4133 1.9597 1.3537 2.5816 1.5018 -2.364 -0.598 -0.6067 0.9014 1.4219 -0.9598 -0.3626 -0.5273 0.016 0.2184 -0.1013 -1.5925 -0.5241 1.0762 -0.8422 -0.8166 -0.1196 0.8511 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000147AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.3555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 12954472541618673468 18185500 45 18270955851373299415 21040471 1 17977387466607265516 21922407 69 18130784620106792481 23552333 60 18410015454930660113 23552449 11 18114453509322016857 24536 1 18341323440183655167 29004967 10 17603304886006858753 5084963 1 17988085470048142179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 156.76 2.9 1.45 1 1.35 0.23 -0.19 -0.34 -0.37 -0.79 0.27 -0.02 -0.23 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 12 6 2 11 10 4 5 3 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 13 0.36 14 0.36 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 6 0.33 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 8 anion 3 2 4 9 anion 9 1 1 0 0 0 0 0 1 1