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1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 9 13 10 42 2 1 9 1 8 11 43 1 1 12 5 23 22 48 2 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 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 71 72 73 74 75 76 77 78 79 80 0.0429 3.0875 1.7855 -3.7429 2.8433 3.8566 -2.4018 1.0535 -0.0542 2.4679 -1.457 2.9984 1.0471 2.966 2.9762 2.1685 -0.519 2.5715 1.1135 3.6285 -0.1546 1.937 4.4015 4.9752 2.1381 1.3871 -2.1417 -3.5199 4.2781 -1.1135 2.7767 0.4175 3.8307 -4.4542 -0.83 -5.6351 -6.818 -5.5438 -7.9097 -6.6352 -7.8182 0.8447 0.1693 3.2392 2.5124 -1.7585 -1.5171 2.895 1.8917 0.1461 1.1238 -1.6028 -0.1545 2.1935 0.9624 4.593 5.1578 4.5721 5.8657 5.1775 4.7399 1.3172 2.3598 -1.5235 -3.0719 -1.6324 5.0979 -2.0965 2.4453 0.6374 4.313 -3.8849 -4.8368 -1.585 1.096 -6.9011 -4.6263 -8.8306 -6.5637 -8.6679 -0.9944 -0.9802 -4.9541 -1.5026 -2.062 0.7689 -1.138 -2.6569 -1.5765 -2.0806 -2.1632 -3.3649 -3.2808 0.3844 -0.9107 1.4887 0.3142 2.55 1.4847 2.0669 0.9252 -3.5636 -3.4931 -0.0284 3.8768 2.054 -0.3783 -0.8695 2.8434 0.9261 4.6654 2.0539 4.1544 0.246 1.4871 0.4391 -0.2644 1.3215 -0.0856 1.5004 0.7968 -3.4604 -0.8048 -2.6808 -1.0858 -2.6872 -2.8844 -4.1485 -3.9681 -3.8703 -2.5114 0.2862 0.9524 -3.0804 -3.1846 -2.8297 -3.2801 -4.5163 0.6059 -0.853 -0.3999 4.2898 2.4935 -0.9669 -0.1371 0.5532 2.453 0.4907 5.6878 2.4919 4.7835 1.1803 0.0168 1.4825 -5.043 -0.9566 1.8729 -0.6339 2.1867 0.9358 -0.1328 2.1521 2.1079 -0.0778 0.1231 -0.7057 -1.9353 -1.584 -1.4395 -1.3055 -1.6163 0.7654 -2.9868 0.2713 0.9261 0.5394 -0.0504 -0.3268 1.5396 -1.0972 1.2806 1.8454 1.3445 -1.1744 -0.5308 2.7932 -3.1702 -1.1134 -2.0631 2.3071 -1.4943 3.7942 -2.248 -1.5579 3.5528 -0.6386 -0.8651 0.4377 -0.0152 1.2876 1.0611 -0.8687 -2.1859 -1.8037 -1.7485 -0.7025 -2.4342 0.0042 -3.11 -3.173 -3.7624 -0.1138 -0.8636 2.7923 1.521 2.1922 0.5807 1.6981 -1.2098 -0.4898 -2.1743 0.0486 3.0036 -3.855 -3.6869 -2.9087 -2.6567 2.1414 -1.6551 4.7633 -2.9917 -1.631 -2.5587 4.3337 2.7878 -1.6989 0.6259 -0.1912 2.1262 1.7231 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03633D9C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.8678 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18200592621976712256 10721379 63 18409174302913404604 10816530 23 17896323708443634051 11093857 51 17060629879714963943 11399939 17 15762497867646000305 11445158 3 18337096862026879047 11578080 2 17532393000148865874 11966995 178 16916788522765819745 1200032 147 17823984639688341820 12608794 3 17826203450205917736 12655364 74 15296934386090695773 13636023 51 18260831505840913911 14040222 75 16557908884563019441 14537116 161 17060347336177885397 14747281 78 17386305262812585996 15264996 154 18059582347769617695 15406563 42 17897173639749121115 19309040 13 16955370530743529660 19319366 153 18411132571592205769 22033318 11 18054522309548767585 22149856 69 13768202733015960677 3552219 110 18199455573109924362 4058900 60 18189626118659424772 437795 70 15912509981479578569 513532 50 14405177357451300999 57527295 17 17629753737355714868 57527452 28 18342167852977913506 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 13.75 5.39 3.44 36.43 0.95 1.5 -4.14 -2.01 -9.36 -0.52 -1.34 -0.61 -4.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1738.585 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 441 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 34 39 30 58 17 32 55 44 3 6 37 4 33 7 46 13 66 52 65 35 61 25 50 29 45 49 28 64 56 38 15 9 22 57 23 12 60 21 62 18 14 24 51 2 26 42 63 27 43 41 5 16 47 54 48 19 11 53 59 36 8 40 20 10 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.26 25 -0.15 26 -0.15 27 0.3 28 0.57 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.2 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.66 6 0.05 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 5 6 14 16 18 20 rings 6 18 20 25 29 31 33 rings 6 19 21 26 30 32 35 rings 6 36 37 38 39 40 41 rings 41 3 3 0 0 0 0 0 1 1