215436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 4 6 13 7 6 7 8 9 10 14 15 16 17 18 19 12 20 21 22 23 24 1 1 2 1 1 1 2 2 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 -1.7596 -0.8289 2.7458 2.2083 0.5959 1.8226 0.8947 -0.6774 2.2178 -0.0513 -3.0645 -4.1035 3.7551 3.3065 1.8284 1.8275 0.4717 -0.6879 -0.6882 -3.1814 -3.1823 -5.1147 -3.985 -3.9842 -0.1022 1.9929 -0.2851 -1.5168 0.1012 0.7191 -1.2745 0.7572 2.1384 -2.4048 0.4878 -0.6131 -0.2045 2.2575 2.6472 2.6465 -3.3676 -2.3809 -2.3805 1.1098 1.1092 -0.1969 -1.2551 -1.2543 0 -0.0012 0.0007 0.0005 -0.0009 0.0002 -0.0005 -0.0008 0.001 -0.0007 0.0004 0.0013 0.0016 0.0017 -0.8866 0.8887 -0.001 0.8896 -0.8907 0.8944 -0.894 0.0015 -0.8779 0.8808 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003498C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.3412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409169939305460617 11471102 20 18410006598971683845 12897270 3 18337108969222771541 13380535 76 18339358694751888594 14251717 144 18411694418129473967 14325111 11 18410575110854973281 16945 1 18410573959650796134 17990270 104 18194683670289272275 193761 8 17978511163269458822 20201158 50 18334295327821192387 20645477 70 18412539891263903919 21040471 1 18338517572646351936 23552423 10 18337112237751029437 2748010 2 18194130839342084366 5084963 1 18130787811272703320 581208 293 18340198678590832465 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 225.25 4.99 2.26 0.59 5.01 0.34 0 -0.39 0 -1.05 0 0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 458.973 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 6 7 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.43 10 0.18 11 0.28 13 0.27 2 -0.57 3 0.3 4 -0.71 5 -0.09 6 -0.33 7 0.11 8 0.81 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 donor 1 4 acceptor 5 3 4 5 6 7 rings 12 0 0 0 0 0 0 0 1 2