44225863 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 8 7 7 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 2 2 2 3 3 4 4 5 5 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 6 4 6 7 5 9 9 11 6 8 13 21 22 10 23 24 12 16 17 14 25 15 26 27 28 29 15 30 31 18 32 19 33 20 34 20 35 36 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 25 26 27 28 29 30 31 32 33 34 35 36 -0.6643 1.3952 0.4801 2.2246 -0.2742 0.1365 1.8668 -1.6303 1.7415 -2.7087 3.5012 2.5366 2.8762 4.2834 3.8017 -3.6923 -2.7291 -4.6961 -3.7327 -4.7162 2.2697 1.0156 -1.7613 -1.6834 3.9225 2.1691 2.4307 3.7694 3.1991 5.2677 4.408 -3.6893 -1.9762 -5.4618 -3.7497 -5.4979 2.1294 1.2287 -1.1505 0.0722 -0.1017 1.2042 2.4553 -0.1569 -1.0903 -0.2677 0.0573 -2.2453 3.1744 -1.0987 -2.2505 0.7172 -1.3563 0.6136 -1.4598 -0.4749 2.2341 3.1258 0.7274 -1.0261 0.9204 -3.152 3.4425 2.5818 4.1002 -1.0986 -3.151 1.5711 -2.1372 1.3805 -2.3083 -0.5558 0.42 -0.229 0.9965 -0.2226 0.9916 0.3615 -0.8602 1.638 0.3929 0.6035 -0.8076 0.4144 0.0105 -0.7796 -0.1688 0.5123 -0.2684 -0.4507 -1.2316 -1.3226 -1.8546 -1.0278 2.2723 2.3052 -1.3124 0.8896 0.975 0.2219 -0.4766 -1.2391 -0.1467 1.1845 -0.2063 -0.5218 -1.9094 -2.0722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2D54700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.8357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.401 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060419106230117687 10498660 4 15502365717464025455 10756046 5 18268988863958243247 11578080 2 17845072035299425801 12553582 1 18337686208622414946 12730499 353 17748829622826342699 12892183 10 9295290568990441087 13134695 92 18333736788804244574 13944108 23 16455981777372672477 14115302 16 17846776304482106427 14250199 8 18335425681340024049 14252887 29 11959737070340518246 14576447 43 18342735243020696407 15210252 30 16443066062718552772 167882 2 18263085582076852260 16945 1 18263383489423851162 17357779 13 17968099685618073004 17818456 19 17844258328239054169 1798214 20 18343016675179557439 18186145 218 17603585244481671411 19862831 5 18187647977045521675 200 152 18411140190896071098 20626108 58 17774990324102072751 20645477 70 18409169947489193839 21029758 11 18336837407468585944 21634736 98 18412263947413519517 221357 26 18187920643608772061 221490 88 18263935491031355435 22182313 1 17898586516079105362 22393880 68 18198631114606616156 22854114 59 10735869565151172339 23402539 116 18338517426744480186 23419403 2 15073905822849122890 23557571 272 14979411546810259352 23559900 14 18060128838911682754 23566358 2 18051987109974874662 23598291 2 18201446891176932465 25 1 17603867767420132395 2748010 2 17758143735985246210 2838139 119 15214451004424172334 3004659 81 18130783456455673975 3009799 131 18114176415844957214 3082319 5 18341611559843979351 46194498 28 18113893905617520839 5161694 15 17676490544720531175 5281201 14 18259987106495436791 543358 83 18410015407533012780 59027123 10 18411697695221221469 633830 44 18040712593590144721 7364860 26 18411705408940494856 7471813 234 18273214171074362784 7615 1 17917446323082353297 84936 182 18127977605608065144 9709674 26 18262520411208217827 9971528 1 18411976936725143834 9981440 41 17762051438575405728 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 395.76 9.06 2.72 1.19 5.61 1.48 -0.05 -2.46 3.48 -3.24 0.23 0.73 -0.16 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 860.787 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 20 11 18 7 15 4 6 16 9 19 10 14 12 8 17 2 13 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.14 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 25 0.15 26 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.12 5 0.39 6 0.63 7 0.3 8 0.2 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 5 1 1 acceptor 1 3 acceptor 6 10 16 17 18 19 20 rings 6 2 3 4 5 6 9 rings 6 4 9 11 12 14 15 rings 20 0 0 0 0 0 0 0 1 2