5288834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 21 5 22 4 6 7 5 9 10 8 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 8 4 11 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -1.1236 1.5853 -1.145 0.2139 1.4508 -1.3946 -2.3094 2.7225 0.1764 0.3452 1.3701 -1.3349 -0.6871 -2.3884 -3.2595 -2.3994 -2.1726 3.6005 2.8738 2.6901 -1.975 2.3583 -1.2979 -1.268 0.0725 0.7383 0.0831 0.1087 0.7449 0.8184 1.7978 0.6989 0.0911 1.1279 -0.5265 -0.2896 0.2456 1.8006 0.6819 0.3506 0.774 1.8681 -1.6993 -1.6455 -0.4242 -0.1324 -0.0226 -0.3425 0.2944 1.4895 -0.7509 -0.1113 -0.0592 -1.4329 1.3857 1.8852 2.0326 1.7274 -0.529 -0.4749 -1.8364 0.3474 -1.1956 0.1964 -0.1798 0.321 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B38200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.0219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.383 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17895204263719636438 14390081 3 18408598184432076084 20653085 51 18265332798743662317 21040471 1 18411129225680819740 24536 1 17346323691083493500 29004967 10 18041008348948005856 3248919 1 17489313001181153844 369184 2 16370998628863017248 5084963 1 18198907109379142804 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 3.4 1.15 1.01 1.31 0.15 -0.36 -0.75 0.15 0.07 0.22 -0.52 0.1 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 277.102 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 2 -0.68 21 0.4 22 0.4 3 0.28 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 3 6 7 hydrophobe 8 1 1 0 0 0 0 0 1 1