13035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 17 4 7 8 5 9 10 6 11 12 6 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 23 24 25 26 27 28 29 0 1.2655 -1.2655 1.2457 -1.2455 0 2.373 1.6346 -1.6348 -2.373 1.2853 2.1383 -2.1381 -1.2849 0 0.0001 0 2.1866 3.3531 2.4437 1.0307 1.5323 2.6775 -1.5327 -1.0308 -2.6776 -3.3532 -2.1866 -2.4439 -0.9376 -0.2734 -0.2734 1.235 1.235 1.9355 -0.9334 -0.5273 -0.5272 -0.9332 1.3833 1.7243 1.7243 1.3833 1.9532 2.981 -1.0668 -0.8053 -0.4913 -2.0096 0.0508 -1.5878 -0.2472 -1.5877 0.0508 -0.2469 -0.4911 -0.8053 -2.0094 -0.4143 -0.043 -0.0431 -0.3638 -0.3638 0.1646 -0.8974 1.4292 1.4291 -0.8975 -1.4518 0.0457 0.0455 -1.4518 1.2592 -0.1646 -1.4274 -1.9706 -0.683 -0.6985 2.1297 1.6874 1.6222 1.6874 2.1296 1.6221 -0.6831 -1.9706 -0.6984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000032EB00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.5565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17842244203029552119 13024252 1 17170144489126083078 137420 1 11541684830793447892 14128692 85 17988375831269997190 14817 1 11079786515730471904 16945 1 17676487245890144768 18185500 45 18127689546313931999 20711985 344 18190177880160009220 21040471 1 17690554187329334868 21922407 69 17345481572598318001 23552333 60 17913202345832983719 23552423 10 18333734615181508164 241688 4 18272653415521798739 2748010 2 18411696582260442716 29004967 10 18335994171637571136 5084963 1 17989488523799177862 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 200.81 2.96 1.62 1.24 0 0.83 -0.4 -1.1 0.43 0 0.13 0 -0.37 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 388.239 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 17 0.36 2 0.27 3 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 3 2 7 8 hydrophobe 3 3 9 10 hydrophobe 6 1 2 3 4 5 6 rings 10 0 0 0 0 0 0 0 1 1