45266518 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 8 8 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 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 4 8 6 10 4 5 7 11 6 8 10 12 13 9 18 9 19 20 21 22 23 24 14 25 26 27 28 15 29 30 31 32 33 16 34 16 35 36 17 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 5 7 11 1 1 4 1 3 6 8 3 1 5 3 10 12 13 3 1 6 2 4 9 18 1 1 10 2 5 14 25 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 1.515 0.0301 1.3196 1.7626 -0.2739 1.4509 2.0125 2.8969 2.0171 -0.7173 1.8563 -0.9838 -0.7744 -2.1692 -2.5124 -2.9903 -4.4397 1.9005 3.0562 1.5456 3.4766 3.4413 1.4437 3.0529 -0.5711 1.5589 2.9517 1.5115 -0.6481 -0.7308 -0.5954 -1.8488 -0.2912 -2.5575 -2.8894 -2.9429 -4.6615 -4.722 -5.0702 0.0335 -1.7347 0.7589 -0.2183 0.6811 -1.5609 0.0617 -0.0087 -1.4556 -0.8166 2.1804 1.2598 1.4992 -1.0794 1.1299 -0.2106 -0.5198 -2.3879 0.3933 0.27 -0.8674 0.9248 -2.0304 -1.8143 -1.1119 2.8309 2.1949 2.6316 0.74 2.3171 2.5707 1.3762 1.1952 -2.0433 1.3074 1.9149 -0.5149 -1.5016 0.2296 -2.051 -0.1352 0.3856 -0.676 0.5102 -0.127 1.6117 -1.6541 1.2979 0.6835 0.2105 -0.7519 1.7355 0.3795 -0.7199 -0.2329 -0.4662 -0.6844 1.6973 2.5757 -1.9687 -1.6679 2.0311 1.3231 1.7302 1.038 0.1823 -0.7249 -1.653 -0.8912 1.6001 1.9058 2.6668 0.7012 -1.735 -0.0869 -1.5383 -0.0718 0.0231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B2B65600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.4273 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16298679368390346834 10948715 1 17977661232038623480 12326174 3 17489577957486758314 12423570 1 13648577662196872440 12491281 212 16660940897432324645 13296908 3 17418371372780046413 13299463 15 18338811034502220125 14142880 1 14651556189133460405 14181834 199 17677619661832367150 144361 1 17968954006105180492 14817 1 13639638774639918048 15001771 113 18126287445702946251 15775835 57 18186809062373651749 16945 1 18408602569635493579 1813 80 14619697556815246564 18186145 218 18343301449165723005 18981168 100 14924813136649062685 20559304 39 18187355511120796115 21501502 16 18187927210186297861 22112679 90 18053399699074806362 22344851 262 17459176529698248072 22344851 341 18121218946280848682 23402539 116 17988093175409304270 23419403 2 16176135529031395682 23493267 7 17458921425630948043 23559900 14 18197779891635148558 2748010 2 17978240674492199771 3286 77 18261376828873460293 5084963 1 17969218949694883035 5262128 65 17845677900544579372 7364860 26 18334569153360642778 81228 2 17344630323239940481 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 4.89 1.81 1.57 4.72 0.23 0.1 -0.65 1.25 -0.43 -0.33 -1.04 0.19 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 731.57 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185 Conformer RMSD 7 2010.04.19 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.3 10 0.42 14 -0.29 15 0.14 16 -0.28 17 0.14 2 -0.56 21 0.1 22 0.1 3 0.09 34 0.15 4 -0.04 6 0.38 8 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 5 10 12 14 15 16 rings 8 2 3 4 5 6 7 9 10 rings 17 5 3 2 0 0 0 0 1 1