4529140 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 20 22 22 23 24 24 25 25 26 26 27 27 28 7 12 21 47 21 7 13 6 7 8 10 29 30 9 31 14 15 21 32 33 16 17 18 13 19 20 16 34 17 35 36 37 24 25 22 38 23 39 23 40 41 26 42 27 43 28 44 28 45 46 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 6 7 8 9 31 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 3.8617 1.0643 0.0206 3.3909 1.4384 0.9027 2.8509 0.5494 -0.9174 1.2948 -3.6851 5.2119 4.7615 -1.6126 -1.5826 -3.0042 -2.9742 -5.1287 6.5719 5.7076 0.72 7.4874 7.063 -5.906 -5.7425 -7.2975 -7.1342 -7.9117 1.2566 -0.188 0.9029 0.9117 2.3815 -1.0937 -1.04 -3.5429 -3.4893 6.9104 5.387 8.5448 7.7895 -5.4434 -5.1514 -7.903 -7.6124 -8.9953 0.6858 0.6354 4.7055 4.0271 -1.2042 -0.008 1.3924 -0.2934 -1.0005 -0.9014 2.4093 -0.7127 -0.2513 -1.1954 -1.1357 -0.5745 -1.0407 -0.4796 -0.6137 -0.1207 -2.0375 3.7757 -0.9663 -1.913 -1.7383 0.6062 -1.643 0.7015 -0.4231 1.7296 1.4088 -2.0099 2.0867 2.5173 -1.3918 -0.3898 -1.2253 -0.2224 0.6161 -2.7805 -0.8818 -2.5621 -2.697 1.4926 -2.5186 1.6513 -0.3489 5.5864 1.1758 -1.1979 0.6994 -0.5696 0.2255 0.5063 0.1778 -0.0103 -0.0057 -0.5653 0.004 0.5728 -0.3548 1.1715 -1.1782 1.1764 -1.1732 0.009 0.8972 -0.9784 -0.2741 0.2658 -0.6602 -0.2674 0.2921 -0.2604 0.2991 0.0228 1.4896 0.6075 -0.2182 -1.5405 -0.6341 2.0915 -2.1016 2.1029 -2.0958 1.6191 -1.7031 0.5026 -1.1413 -0.4898 0.51 -0.4755 0.5197 0.0281 -0.9901 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00451BF400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18047474710207414979 102385 1 17758121784044062010 10299344 5 15285359513693889451 11315181 36 12612753507011327559 11331351 85 18060418006069968072 11646440 116 18408606954744283968 11719270 70 17131834248677895902 12107698 1 18411417319835428449 12166972 35 18201439211844025041 12236239 1 17489868245525818379 12516196 113 18409728461095053646 12539745 222 17845375445512328282 12645989 146 18411699924499223759 12788726 201 18115018590217423496 13150687 139 10737283520283670600 13383665 225 18266481849378929212 13533116 47 12319469757610351358 13673619 4 17894627063307626157 13685833 64 18272652342212997998 13782708 43 17750809924677511843 13885169 127 18343021065100247075 13914758 101 17917434190016019843 14028597 1 17749662970571614672 14068700 675 18343867710180604257 14170010 4 18343580780352145681 14251764 18 17275103933570127738 14849402 71 18262522631828330877 14955137 171 18412263973183329815 15021287 119 18342736351923741951 15131766 46 16197870714435385336 15183329 4 17603590707553731047 15198563 99 18262522468735670788 15419008 47 17968087625603373797 15439362 3 18122061176826467016 15849732 13 18060699494084185023 15980000 95 18407763633885745156 16087824 20 18194121816402642937 16120349 18 18059848510891875424 18006028 8 18408604751621376094 1813 80 18272385161071604036 18365409 1 17974288720686887925 18681886 176 18342450474437111723 19301679 30 18265610979786743426 20238998 120 18341894082735610704 21033648 29 17917413350533896123 21267235 1 18413390925705501446 21304303 172 18270970046130183680 21365058 113 18259989296533677989 21792961 116 17822286839157949842 23559900 14 18340482391646775739 23569943 247 18195248810671812299 23576562 1 18192439790405889687 249057 25 17988655142321824905 249057 3 18413386562546554927 283562 15 18263646169729292994 3004659 81 18040437694271531438 3103668 31 18116147775427055997 3178227 256 18336558191681908443 4073 2 18339640161065695322 4144715 1 18263084486780746219 4325135 7 12823295697935793683 437815 12 18334577949348247741 5219985 9 18334574629502207796 5486654 2 9007052483245851874 6086070 43 18043785703183790213 6371380 46 18040434421369653155 9663363 56 18408598159173728370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.36 21.45 3.3 1.07 8.93 6.28 -0.01 -13.4 -0.43 -1.91 0.96 -0.39 0.06 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.066 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 15 3 20 12 13 22 21 4 9 6 7 19 16 23 10 17 5 8 11 2 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.06 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.09 6 0.14 7 0.33 8 -0.18 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 21 anion 5 1 4 7 12 13 rings 6 12 13 19 20 22 23 rings 6 18 24 25 26 27 28 rings 6 9 11 14 15 16 17 rings 28 0 0 0 1 0 1 0 1 1