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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 71 4.8934 2.2126 5.7725 6.9446 -4.9373 -5.3447 4.7569 4.6246 3.4093 3.4812 2.3067 1.1213 6.9387 5.7497 7.654 -0.2085 7.4031 8.8582 -0.5431 -1.0813 8.6245 9.344 -1.7754 -2.3136 -2.6605 -3.9387 -4.1371 -6.1524 -3.0966 -6.3587 -7.2259 -7.6309 -8.6986 -2.8633 -2.3217 -8.4952 -1.8587 -1.3172 -10.0496 -1.0858 5.0414 4.4423 5.564 3.1177 3.4851 3.3932 3.7299 1.3816 2.5069 1.0458 1.3201 7.2424 6.866 9.4094 0.1256 -0.8232 9.0283 10.2903 -2.0323 -2.9926 -7.0803 -7.7927 -3.457 -2.4891 -9.3108 -1.6782 -0.715 -9.9736 -10.5895 -10.6407 -0.3034 -0.437 -2.2737 -0.189 0.6515 -1.3199 1.4272 -0.8382 -2.3111 -0.1309 -2.9845 -0.8761 -2.9583 0.4024 -0.0473 0.9169 -2.3033 0.5182 1.5674 -1.9308 -2.0813 1.1753 1.694 -1.3243 -1.4747 -1.0963 -0.4665 0.8864 -0.7991 1.8417 0.5921 -1.6343 1.0965 0.252 2.2288 2.3812 -1.1193 3.1515 3.3041 0.8196 3.6892 -0.796 -2.4237 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2012.11.26 10 15 18407759239816949298 10290309 65 18268422447629104447 10369192 42 17632578245125097903 10674148 151 9079117735041742039 10930396 42 17821727239410530857 10939801 23 18261672666912308060 12133447 93 18199765664515068917 12664476 115 18131912672631202360 13560911 43 17675924313333423340 13811026 1 18335981965910312749 14028597 1 17458336412335380648 14068700 686 18268993072667302477 14340393 48 18114187462168546791 15320295 40 12612750224485136247 15347590 135 17822005397944755578 1577012 14 17988918985656614406 15773879 343 18118691148545784628 17899979 19 18343308080315692817 18393751 57 18409164394171216983 18608769 82 18411980273503548882 19302320 297 18335983160212342820 19304671 126 16415190218367700610 2026 5 11314298456053127008 20505436 4 18131347523112162254 21779490 81 18337111155234493393 23576562 1 16271345531431700843 24771293 8 18343304765212642287 249057 3 10592042457854270110 25019877 29 17775850120963186503 3918712 181 18412258442168130212 4197921 191 18186241719655234172 58902169 19 13758070831759564008 6081469 158 10807935955155522451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 792.41 30.43 3.58 1.73 12.67 1.11 0.17 9.96 12.72 -0.46 -1.58 1.77 0.29 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1778.75 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 35 29 17 20 49 14 27 41 36 40 50 23 45 52 19 48 12 37 5 31 53 33 34 43 16 18 47 4 28 26 24 25 8 21 11 30 32 46 51 2 15 3 42 38 22 9 44 7 39 13 10 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.57 10 0.27 11 0.27 12 0.41 13 0.12 14 0.69 15 0.12 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.31 27 0.31 28 0.31 3 -0.48 30 0.31 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.55 40 -0.15 5 -0.62 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.3 71 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 1 6 acceptor 5 3 4 13 14 15 rings 6 13 15 17 18 21 22 rings 6 16 19 20 23 24 25 rings 6 2 7 8 9 10 11 rings 6 28 30 31 32 33 36 rings 6 29 34 35 37 38 40 rings 6 5 6 26 27 28 30 rings 40 0 0 0 0 0 0 0 1 2