6141324 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 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 3.8626 1.0671 0.0235 3.3901 1.4386 0.904 2.8508 0.5489 -0.9179 1.2964 -3.6855 5.2121 4.7607 -1.6131 -1.583 -3.0048 -2.9747 -5.1289 6.5722 5.706 0.7224 7.487 7.0617 -5.9051 -5.745 -7.2968 -7.1368 -7.9126 1.2583 -0.1867 0.9016 0.9128 2.3832 -1.0942 -1.0404 -3.5435 -3.4898 6.9115 5.3848 8.5445 7.7877 -5.4413 -5.1552 -7.9011 -7.6165 -8.9962 0.6891 0.6351 4.7066 4.0291 -1.2047 -0.0069 1.3939 -0.2933 -0.9989 -0.8988 2.4103 -0.7112 -0.2526 -1.1968 -1.1321 -0.5732 -1.0379 -0.4789 -0.6136 -0.1229 -2.0397 3.7771 -0.9694 -1.916 -1.7391 0.6058 -1.6453 0.6995 -0.4261 1.731 1.411 -2.0086 2.0878 2.5177 -1.3874 -0.3894 -1.222 -0.2229 0.6139 -2.7827 -0.8855 -2.5658 -2.6974 1.493 -2.5216 1.6488 -0.353 5.5876 1.1754 -1.1985 0.6994 -0.5694 0.226 0.5066 0.1781 -0.0092 -0.0041 -0.5654 0.0053 0.5721 -0.3549 1.1734 -1.177 1.178 -1.1722 0.0099 0.8961 -0.9786 -0.2743 0.2645 -0.6609 -0.2672 0.2923 -0.2624 0.2971 0.0198 1.4898 0.6081 -0.2168 -1.5403 -0.6343 2.0936 -2.1007 2.1046 -2.0952 1.6177 -1.7031 0.501 -1.142 -0.4891 0.5107 -0.4782 0.5169 0.0236 -0.9907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005DB58C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6223 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 17758121784049330266 10299344 5 15285359513699164219 11315181 36 12685092576036522151 11331351 85 18060418006069968072 11646440 116 18408606954744283970 11719270 70 17131834248677895902 12107698 1 18411417319835428449 12166972 35 18201439211844031537 12236239 1 17489586770549107731 12516196 113 18409728461095053646 12539745 222 17845375445512328282 12645989 146 18411699924499223759 12788726 201 18115018590217423496 13150687 139 10881398708364742800 13383665 225 18266481849384203956 13533116 47 12319469757610357862 13673619 4 17894627063307626157 13685833 64 18272652342212997998 13782708 43 17750809924693316627 13885169 127 18343021065100247075 13914758 101 17989210309077237131 14028597 1 17749662970571614672 14068700 675 18343867710180604257 14170010 4 18343580780352145681 14251764 18 17132114645416971298 14849402 71 18262522631828330877 14955137 171 18412263973183329815 15021287 119 18342736351918473687 15131766 46 16198152189412083000 15183329 4 17458349619592151031 15198563 99 18262522468735664292 15419008 47 18040426694586363853 15439362 3 18122062276338101288 15849732 13 18060699494084185023 15980000 95 18407763633885745156 16087824 20 18194121816407917705 16120349 18 18059848510891875424 18006028 8 18408604751621376094 1813 80 18272385161066329284 18365409 1 17974570195674161045 18681886 176 18342450474437111723 19301679 30 18265892454758172834 20238998 120 18341894082735610704 21033648 29 17917413350539170875 21267235 1 18413109450491433426 21304303 172 18270688571158747760 21365058 113 18259989296517853725 21792961 116 17822286839179022850 23559900 14 18340482391646775747 23569943 247 18194966236215122403 23576562 1 18192439790405889679 249057 25 17988655142316550161 249057 3 18413386562546548431 283562 15 18263646169729292994 3004659 81 18040437694271537934 3103668 31 18116147775427055997 3178227 256 18336839666663913323 4073 2 18339640161070970074 4144715 1 18263084486786020971 4325135 7 12895353291973708627 437815 12 18334577949348254245 5219985 9 18334574629502207796 5486654 2 9007052483251120130 6086070 43 18116124772198422301 6371380 46 18040434421374914923 9663363 56 18408598159173728378 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.36 21.46 3.3 1.07 8.96 6.29 -0.01 -13.42 -0.41 -1.92 0.97 -0.39 0.06 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.068 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 16 15 10 22 20 14 19 21 9 13 7 8 2 18 11 6 5 3 12 4 17 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 1 0 0 1 1