5281007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 13 12 3 10 11 4 14 8 8 13 9 13 12 22 23 9 12 15 16 17 18 19 20 21 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 3 8 5 9 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 3.4952 -3.0229 -1.938 -0.7389 0.0987 2.2914 1.5499 0.2254 1.6439 -2.9943 -4.269 2.3337 1.3249 -1.9913 -3.0408 -2.0934 -3.8435 -4.4119 -5.1276 -4.2962 1.6059 1.9113 0.5927 -1.2177 -0.5892 0.3235 -0.2891 1.8723 1.245 -2.2067 0.5265 0.1525 -1.0401 0.122 -1.1409 2.2418 1.1276 -0.2078 -1.627 -1.7041 0.9976 -0.5455 0.4567 3.2858 -3.1542 -2.0984 -0.4711 -0.2096 -0.439 -0.3707 0.0849 0.2864 0.2836 -0.1101 0.0258 1.1839 -0.491 -0.0842 0.311 0.1874 1.897 1.3968 1.3834 0.1541 -0.3549 -1.5348 0.5143 0.2507 0.6034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005094EF00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.6357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18131633378458531215 11471102 20 18411131454869170661 12346645 6 18272929466086800396 12932764 1 18199757002002992453 14251717 144 18340479049618835223 14252887 29 18060424577696757934 15219456 202 18261675977709172275 15442244 35 18270401573180849505 161256 15 18411412900002896604 20201158 50 18334013865376105179 20279233 1 18114459054525644651 20645477 70 18342734126729840591 20708731 107 18262244429357678268 20715346 28 18114463487021473891 20871998 184 17699841835422045950 20871998 22 18129667374770210550 2748010 2 18268696243530979884 581208 293 18339916133887683789 7364860 26 18272647999821505864 81228 2 17908142071141662160 8809292 202 18186806876546690475 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 231.78 6.06 2.05 0.77 5.51 0.3 -0.13 -1.86 0.43 -1.72 -0.29 0.42 -0.11 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 472.447 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 9 13 17 10 7 14 15 6 16 4 1 12 5 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.27 11 0.27 12 0.63 13 0.6 14 0.36 2 -0.54 21 0.06 22 0.37 23 0.37 3 -0.31 4 -0.5 5 -0.66 6 -0.66 7 -0.8 8 0.66 9 0.45 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 6 1 1 acceptor 1 6 acceptor 1 7 donor 3 4 5 8 cation 3 5 6 13 cation 5 5 6 8 9 13 rings 13 0 0 0 1 0 1 0 1 9