68830064 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 8 8 8 7 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 3 4 4 5 5 5 6 7 8 8 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 24 7 13 9 21 11 22 6 15 6 7 8 10 12 9 25 11 11 26 15 27 14 16 17 19 28 18 29 20 30 20 31 23 32 33 34 35 36 37 38 39 24 40 41 42 43 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 19 14 32 23 24 40 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 1.226 -3.2682 -5.1003 -1.6174 -1.0779 -2.0015 0.2724 -1.5141 -2.8616 -3.3428 -3.7767 0.6713 2.2524 3.5827 -0.3046 1.9375 4.5983 2.9532 3.9373 4.2836 -3.2845 -5.9084 4.1937 4.1498 -0.8088 -4.0741 1.7038 -0.0527 0.9086 5.6406 2.7084 3.9945 5.0743 -3.6348 -2.2772 -3.9686 -6.9337 -5.9048 -5.5549 4.4483 5.1265 3.8936 3.4097 0.0432 2.3912 0.3771 -2.8601 -0.5476 -1.5762 -0.8942 0.782 1.0986 -1.2312 0.0906 -2.2164 0.1963 -0.0068 -3.1527 0.5616 0.1554 0.7239 -0.3888 0.5209 3.1878 0.3342 0.4613 1.9498 1.5815 -2.0083 -2.526 -4.2022 0.7354 0.0009 1.0109 -1.4588 0.6479 4.1889 3.2692 2.7626 0.5909 -0.6719 1.0611 0.0495 2.3678 2.3079 2.3532 -0.6117 -0.3085 0.2465 0.2135 -0.1967 0.0837 -0.3399 -0.3261 -0.1791 0.2261 0.0975 -0.2069 0.303 -0.0636 0.0674 1.6117 0.8785 2.5541 -1.4239 2.1874 0.8753 -0.9279 -2.4422 -2.3181 -0.5439 0.4439 -0.3216 0.1795 1.9144 0.6097 3.5725 -1.6079 2.921 0.6094 1.2961 1.6163 -0.6477 -1.3593 -1.6659 -3.4149 -2.5818 -1.3178 -3.0165 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A437000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.633 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10615611 76 17677072194830100332 10670039 82 18336276639037051524 10906281 52 18115038411829402925 11725454 13 17560500885479050082 12236239 1 17531243985075994138 12403259 415 18202846530655600289 12596602 18 17095530633828009201 12788726 201 17608097781620429282 13140716 1 18193835071209792803 13402501 40 17917415575342981096 13617811 41 18408882937054565189 13726171 33 18045247039161393428 14251757 17 17489307456119782280 14347329 18 18338814341927965044 15880784 105 15574718006155743065 16752209 62 18336824302890668326 17349148 13 18187357749384235487 18186145 218 17775291564338924914 20645477 70 16128659648136722244 21033648 29 18060124436422927297 21133410 62 17054451548402822705 21279426 13 17914053101814097814 22122407 14 16588307142386064605 221357 26 17346880022577123817 22956985 138 17681541550852596723 23366157 5 17826800239674148315 23559900 14 18343310284040025910 469060 322 18339091419407135961 495365 180 17418085521358742350 5252454 2 17911531891492566865 5265222 85 18340493383032653398 5281201 14 16845575292357882832 57527295 17 17344930537063719014 5895379 119 18409454704565230556 7808743 9 18337114582998371492 84936 182 17913202062238496705 9981440 41 18335697196852273355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.32 10.93 2.69 1.94 3.84 0.53 -0.02 -4.95 -1.74 2.54 0.11 -4.1 -1.01 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1026.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 36 49 29 12 6 52 17 48 24 40 33 5 46 35 9 43 44 51 41 37 10 38 50 47 27 32 8 34 16 14 45 7 28 11 15 20 39 42 13 25 26 21 19 18 53 4 23 22 30 31 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.17 10 -0.15 11 0.08 12 -0.15 13 0.08 14 0.03 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.36 20 -0.15 21 0.28 22 0.28 23 -0.29 24 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 40 0.15 6 0.31 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 6 13 14 16 17 18 20 rings 6 4 5 6 7 12 15 rings 6 5 6 8 9 10 11 rings 24 0 0 0 1 1 0 0 1 1