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1 33 5 29 37 51 1 1 34 4 24 30 52 1 1 35 5 25 31 53 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 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 -2.0478 -4.4913 -2.5724 2.0613 -1.3894 2.489 -2.2941 3.3972 -0.8822 -0.6647 -3.6256 -1.7288 -3.9991 5.4307 2.0545 -2.084 -5.974 -3.2729 -4.4222 3.664 2.3618 -2.9064 -1.8887 3.2042 0.2303 4.5488 2.2053 1.6163 -2.64 2.4088 -1.4852 1.07 -2.7361 3.0016 -0.5543 -0.2465 -3.6082 4.4627 1.5295 2.1635 -0.2875 2.2608 0.3688 3.5412 1.7313 0.8565 -3.5588 1.7334 -1.8311 0.9661 -3.0725 3.9484 0.11 -1.015 -0.1599 -4.6343 -3.2456 1.9434 -3.0465 3.9077 -1.5699 1.2187 -1.2803 5.4441 3.141 1.4266 -0.066 -2.8818 -6.5267 -3.3299 -2.8225 -0.5948 -2.8194 -1.756 1.7438 0.5418 4.1934 1.5349 5.2406 -2.4406 0.2473 -2.5392 -2.1182 -0.5838 3.7464 -4.4382 -0.5889 -2.1395 -0.0884 -2.5161 1.0879 -4.3989 -2.39 -1.2897 2.3928 -1.5456 2.4224 0.4456 3.7492 0.5261 3.9755 -0.9748 2.2299 -0.8693 2.829 -1.0872 1.6603 -1.0998 2.9164 -1.8826 1.4567 -2.3025 0.9953 -2.1408 1.4915 1.227 4.2616 0.7327 3.9009 -1.4209 1.8476 -0.9356 3.0989 -0.4847 -0.7421 2.0294 1.9386 0.4472 3.9926 1.4764 5.9141 -2.0114 1.0759 -1.4189 2.7844 -2.7593 0.2623 -4.9097 0.2167 -4.8375 1.664 -1.1788 -1.2424 2.466 0.7131 4.344 2.1865 1.9719 0.1012 2.4113 -0.1012 0.1061 -0.9603 0.4259 -0.296 1.7398 -0.5324 2.1984 -2.5898 -3.3675 -4.0487 -1.1556 -2.5072 0.4808 -0.8426 -1.4624 -2.1649 3.2185 0.8748 1.9311 -0.0778 3.1686 0.9042 1.838 0.2772 2.4114 -0.2067 -0.1368 -1.0411 -0.2246 -1.7301 -1.4878 -2.7968 -2.2055 -3.0762 3.3116 0.5759 1.094 -1.1158 4.1641 1.8745 2.3874 1.107 2.9075 1.3782 -0.1032 -1.1994 5.1435 2.769 1.1464 -0.0367 0.2816 -1.5419 -1.9261 -2.3268 -2.0062 -3.4653 1.4182 -0.6204 -1.924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096AE4300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.3212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 132.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 14648755402193977314 15001296 14 18335710480785004733 15406563 42 18343013424379495866 161222 10 18261676956661184860 18603816 31 14503631781693315738 20600515 1 17826480483484480482 20764821 26 18262812889748917635 22121540 332 17844508089693734920 35225 105 17975383872705611659 463206 1 18334859480239005301 54131252 126 16692698350178337263 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 800.32 8.33 5.97 4.21 0.79 2.33 -0.38 -3.71 2.53 4.76 -0.19 -3.33 -0.73 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1646.547 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 461.3 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 32 84 72 9 106 95 77 5 4 86 100 50 82 14 63 96 16 49 70 3 53 109 107 40 17 88 102 80 62 90 6 55 79 34 89 92 2 91 11 67 108 97 39 60 73 30 46 66 87 24 105 52 104 15 98 94 22 26 10 41 101 7 83 74 78 65 25 68 51 81 103 27 56 8 93 59 57 23 69 18 64 44 31 45 19 35 47 75 37 61 85 12 20 54 21 76 99 38 28 48 58 71 13 36 42 43 33 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 58 1 1.51 10 -0.55 11 -0.55 12 -0.54 13 -0.54 14 -0.57 15 -0.57 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 -0.57 22 -0.77 23 -0.7 24 -0.47 25 -0.47 26 -0.49 27 -0.49 28 0.28 29 0.28 3 1.51 30 0.28 31 0.28 32 0.28 33 0.28 34 0.58 35 0.58 36 0.28 37 0.28 38 0.69 39 0.69 4 -0.56 40 -0.04 41 -0.04 42 -0.14 43 -0.14 44 0.62 45 0.62 5 -0.56 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.5 69 0.5 7 -0.68 70 0.5 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 26 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 26 donor 1 27 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 4 28 30 32 34 rings 5 5 29 31 33 35 rings 6 24 26 38 40 42 44 rings 6 25 27 39 41 43 45 rings 45 8 8 0 0 0 0 0 1 6