5460407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 6 14 7 15 8 16 9 17 9 7 8 10 9 11 12 13 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 6 1 8 7 10 2 1 7 2 9 6 11 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.1273 0.7376 -2.8592 1.4754 2.1119 -0.9026 0.5861 -1.4947 1.4728 -1.4758 0.9465 -1.4185 -0.9773 -0.7738 1.6552 -3.3353 2.0452 -1.3404 1.7974 0.1101 -1.6077 0.3655 0.06 0.3855 0.4825 -0.2529 0.561 0.084 1.5635 -0.0152 -1.5963 2.016 0.5433 -2.0132 -0.8018 -0.6861 0.7984 0.1521 1.0724 -0.6426 -0.8211 0.6978 0.2309 -1.4328 -1.8106 0.8501 1.524 -1.6707 -0.9229 0.0697 0.84 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005351B700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.7829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18340480183342235463 20711978 78 17822297919714195807 21040471 1 17774739613875733445 21922407 69 18195530513280450785 23552333 60 17902780100788387335 23552449 11 17458634448932973841 24536 1 17988646358132451213 29004967 10 17968093097085369680 5084963 1 17630634265617483869 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 155.87 2.86 1.35 1.05 1.16 0.04 0.03 0.16 1.17 -0.41 -0.29 0.04 -0.09 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 294.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 17 1 8 9 18 15 5 7 14 6 10 3 11 16 13 4 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 14 0.4 15 0.4 16 0.4 17 0.5 2 -0.68 3 -0.68 4 -0.65 5 -0.57 6 0.28 7 0.34 8 0.28 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 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 9 anion 9 2 2 0 0 0 0 0 1 1