22311 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 6 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 2 3 7 11 4 12 13 6 14 15 5 16 17 6 8 18 9 10 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 7 11 3 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 0.7192 0.0421 0.0383 -1.4408 -2.1402 -1.4599 2.1674 -3.6392 3.1503 2.5629 0.6243 0.1131 0.5319 0.3467 0.3327 -1.9359 -1.5405 -1.9997 -3.979 -4.0784 -4.031 3.0066 3.0161 4.1868 3.6171 1.8613 -0.0434 -1.2082 1.2842 -1.2988 0.0377 1.197 0.006 -0.0018 -0.1695 0.1968 -0.2083 -1.0963 -2.1584 2.0435 1.6654 -1.9678 -1.7572 2.1405 -0.5416 1.0009 -0.5107 -1.1416 0.6165 -0.1219 0.2302 0.3225 -0.3658 0.3534 -0.0178 -0.0167 -0.0377 -0.0219 0.0127 -0.0797 -1.1067 1.2801 -1.4484 1.4436 0.1048 -0.7479 0.9672 0.6974 -1.0086 -0.0187 -0.9696 -0.1102 0.8069 -1.5896 -1.857 -0.7567 1.5362 2.0973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000572700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.6519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340759420688529169 11062470 55 15791734100634187269 12032990 46 18412271661602343375 12897270 3 18341614797732420919 12932764 1 17989201521225788054 14325111 11 18408886204790914901 14993402 34 17895201003749736438 15310529 11 16298100990808864245 15775835 57 17385729114197206142 16945 1 18409444786915453505 19026448 5 16081084879324461189 20201158 50 17989494000209476022 20645464 45 18059561512571215898 20645476 183 17530975721097322398 21040471 1 18337107848114948952 21293036 1 18334020505268580589 23235685 24 18407760326427389671 23402655 69 18193818368567866917 23552423 10 17825109469625269341 2748010 2 18121215652146433901 29004967 10 16845855693708352698 369184 2 18340756100594276888 5084963 1 18272657813742441536 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 4.99 1.25 0.93 0.55 0.01 0.07 0.04 -0.4 0.42 0.04 -0.81 0 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 404.942 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 122.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 0.14 10 -0.3 18 0.15 25 0.15 26 0.15 3 0.14 4 0.14 5 -0.28 6 -0.29 7 -0.28 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 1 6 1 2 3 4 5 6 rings 10 1 0 1 0 0 0 0 1 1