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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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 6.6181 4.6329 0.9762 2.4374 -7.1932 -6.1636 -8.4451 4.2995 1.3826 -1.3877 1.3444 2.7209 3.7603 3.0378 3.254 3.9528 4.5307 4.9357 5.6021 0.6154 -0.7289 -2.6079 -1.5296 -2.7227 -0.8753 -3.6087 -3.8928 0.4566 -4.9023 -4.7601 0.9294 -6.1132 2.1783 3.1098 -8.4686 2.9513 4.0953 5.0847 -9.5066 2.7686 4.7209 3.4764 2.2306 3.9471 2.3107 3.5364 4.7562 3.0488 3.6141 1.0259 5.3276 4.0908 5.9337 5.2336 6.4893 5.7244 -1.2969 -1.5854 -0.8154 -3.5165 -4.0008 -5.5334 0.4276 -8.7265 2.0659 4.182 -9.2497 -10.4961 -9.554 -8.6198 -3.8108 -3.4797 0.3081 -3.0234 -0.047 1.5187 -0.0495 3.0601 1.8904 -0.514 -2.7439 2.2343 1.3235 3.7 3.9428 1.646 3.3401 4.801 2.4062 0.9425 0.6843 -0.4216 1.5693 0.8833 -1.7065 -1.3836 1.2486 -2.1556 0.297 -0.9984 -2.038 0.6665 -2.5983 -2.7458 0.2094 -2.3531 -2.6586 -3.2732 -0.6712 2.0881 1.4476 0.2704 4.3482 3.99 3.8171 4.9973 0.9805 1.3774 3.1764 2.3149 4.9738 5.4882 2.7501 1.3862 2.373 5.0919 2.6031 -2.5287 -1.4927 -2.3969 2.2606 -1.7485 -1.6107 1.2634 -1.8675 -2.4356 -1.7304 -0.5221 -0.463 -0.9956 -2.5531 -0.3698 3.0866 1.6808 -0.679 -2.0169 -2.6951 -0.4717 1.4412 1.5902 2.4923 1.8662 1.2085 1.56 0.063 -0.2767 -1.8886 -2.0581 -2.4445 2.0989 1.5218 0.9594 0.8372 0.4755 2.2333 0.7819 -0.2195 1.6855 -0.4042 0.0892 0.3671 -1.1207 0.4179 -0.641 -1.2953 -1.9517 -2.7441 -2.0085 -0.618 2.9523 1.7261 1.3198 1.9225 2.103 -0.4834 -0.0129 -0.6073 -0.839 -2.4722 0.5907 -3.0676 -1.9485 -3.4314 -2.595 -1.8016 -1.3546 0.6188 2.1122 3.307 1.1558 -0.6006 -0.0616 -0.4894 -1.1432 -2.3432 -3.8 -0.7325 -1.0609 0.4555 -2.8325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0406EE540000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.6777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.142 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 18114742607929482645 10673678 19 17822286942179376601 12047536 79 8646498410010554023 12422481 6 9294441604549136590 12717326 69 11311185751694141253 13383661 66 16264322060890317959 13383668 262 17344046727594732847 14068700 675 17844249519387502674 14395042 70 9511174200905100366 14739800 52 12901833774979838687 14747281 78 17676211251402837832 15082195 135 18410293635461992600 15160629 131 17416151433033711678 15320295 40 18265330613428364742 15444296 7 18060409219141660302 15475509 35 11815905569076197252 15484559 13 18336258063446050664 15721738 15 18340494481790355256 15840311 113 16081354276995969581 15968369 26 18340487889299658714 19315092 285 16701743727586196842 20587220 46 16774076280175826342 20642791 239 18046643200106422544 20775438 99 18058430132049694799 21033648 29 12036322436293677786 21344244 246 18130787846128456746 21583282 1 18200869690590784117 23559900 14 18342167830923205115 25265897 201 17245025792760651948 255183 451 17988075595965730013 27425 322 16950838219011163361 3298306 158 18269005357001658824 3388396 114 18057069998376313924 354706 35 18267033928380038988 4017518 198 17773589611667630008 4046055 25 17769105540523610622 4066623 53 18188206490514244908 44802255 64 17688051008314214612 46194498 28 18270387318352757243 5109719 28 17749108933366752857 57527295 17 17631753594261885184 5951187 136 16732993071538452548 9896288 288 10225769922920696738 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 759.05 19.68 5.82 3.04 49.2 1.86 0.19 -1.86 21.07 -17.07 2.32 -1.87 -0.27 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1618.28 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 426.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 15 20 44 48 40 60 92 59 55 41 80 12 25 18 94 29 43 93 91 16 17 89 71 53 49 50 70 37 36 8 63 90 58 86 66 72 47 24 84 73 33 34 85 45 78 69 65 67 26 88 13 5 56 74 52 1 54 68 42 28 38 77 2 30 31 32 51 62 76 57 9 22 64 4 39 46 61 6 87 83 35 21 19 79 75 27 82 23 81 3 14 10 7 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.12 10 0.05 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.27 2 -0.08 20 0.71 21 -0.24 22 -0.15 23 -0.15 25 0.44 26 -0.15 27 -0.15 28 0.11 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 0.63 33 0.14 34 0.04 35 0.56 36 -0.15 37 -0.15 38 0.16 4 -0.02 5 -0.43 50 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 65 0.15 66 0.15 7 -0.68 70 0.4 8 -0.81 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 10 cation 1 11 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 cation 1 9 donor 3 17 18 19 hydrophobe 5 10 21 22 23 24 rings 5 2 34 36 37 38 rings 5 4 11 28 31 33 rings 6 22 24 26 27 29 30 rings 6 8 12 13 14 15 16 rings 39 1 0 1 0 0 0 0 1 2