5443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 5 15 10 16 10 5 6 10 7 8 11 9 12 9 13 14 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.5183 2.236 2.3986 0.2506 -0.3933 -0.4989 -1.7867 -1.8923 -2.5362 1.7039 -0.01 -2.3132 -2.476 -3.6212 -0.4824 3.2133 -2.5101 0.4449 0.4402 0.2667 -0.9704 1.4431 -1.0313 1.3824 0.1451 0.3893 2.414 -1.9825 2.2983 0.0982 -3.3023 0.5278 -0.0098 1.1967 -1.0705 -0.0314 -0.0109 -0.031 0.0098 -0.0101 0.0102 -0.0532 -0.0468 0.0242 -0.01 0.0259 0.4029 1.1744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000154300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.8686 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.355 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11058483297574712473 15310529 11 16660637513817036829 16945 1 18410854369607466693 20645464 45 17988634250867621992 20871998 184 17983298415248210734 21040471 1 18410855442964129869 23211744 41 17845639464987423952 23235685 24 18407764728769004517 23552423 10 18190185576857448047 241688 4 17542226757269547057 2748010 2 18192995907414170669 29004967 10 16271932631263605680 369184 2 17988634220481032417 5084963 1 18130237033056203612 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 197.91 3.16 2.05 0.8 0.02 1.31 -0.04 -0.82 0.02 0.16 0.01 0.42 -0.1 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 404.481 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.28 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.18 16 0.5 2 -0.65 3 -0.57 4 0.09 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 4