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Scientific Software 2019.06.18 57.3775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18264480707365030464 10554248 39 17203620255037970054 10883706 17 10447660084765208924 11476731 118 18409163299350480941 11478447 183 17560220511264156061 12592606 108 8070022243475070097 12633257 1 16226056642482160994 12760667 363 11169911706291267043 13668630 136 10879991359007814883 13673619 4 12324236191919724086 13685833 64 8502657000049809170 13782708 43 11167940238644649993 13911987 19 17703790298031922459 14040221 126 10807948080292415684 14123256 34 9367342635130931537 14211702 104 11025781090671947608 14251764 30 9439395827159683939 14347424 109 18041553629780856114 14420673 8 9367342640259582409 14428016 30 18259981570278116845 14767858 380 16774078458145659691 15142383 8 18408322186334856560 15183329 4 13830127269791834781 15238133 3 17895206527526208390 15350500 185 17677040245596981757 15350500 55 18260545593709156397 17134984 74 11959734859208308540 18335252 114 17989209235952402616 195137 95 18261387815474247637 20058555 10 18411420618059419961 20398071 356 8286212646864158496 20511986 3 18411415128768923234 20621476 21 10951757583002744709 20691028 202 18337949095096810244 21033648 29 18041289768691599675 21196832 93 11095873887053062860 21267235 1 9151173159931313410 21585482 111 18335140899597990908 21859007 373 18188209797338057716 22288116 15 16343698868095517023 23569914 2 17271124870004512336 23569943 247 10374225902190106036 2748736 6 18413107255847781889 2838139 119 18411980273772243023 3103668 31 15624512787317145983 312425 54 16805605875729592178 3472631 163 18201725084904117678 3918712 181 18340763750317069153 393628 179 18130495388235393712 393628 194 18201449056046977689 4169191 19 18413112745037642769 437795 83 18059295366676611745 465052 167 7781512620722712698 504843 32 18060137674129896903 5104073 3 14997153370195593187 5372103 7 18337947871595848061 54039377 194 8430314649690868776 5470011 282 11312056552302650978 563151 97 18412818101966048511 6327066 14 18413387623033906559 636775 8 8718552744410683320 6608658 132 16845296003893800145 7970288 3 8790890665793269216 999808 66 9007056868555245249 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 536.74 24.01 4.02 1.28 3.26 2.33 0.07 26.05 -1.05 1.39 0.62 1.59 -0.15 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1083.687 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.4 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 72 88 22 87 54 96 16 118 33 115 5 109 68 67 73 106 37 51 112 10 18 80 21 78 43 55 95 29 17 108 31 26 113 116 92 30 56 63 50 77 97 71 7 65 94 110 9 79 81 83 75 91 107 38 103 27 119 101 84 32 45 40 25 41 70 48 52 60 89 98 42 15 24 12 34 20 36 66 39 86 23 57 35 8 82 49 69 28 105 62 111 4 90 19 6 93 11 53 47 3 74 14 100 58 44 76 102 46 64 13 99 61 104 2 114 85 117 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.06 10 0.36 11 0.36 12 0.37 13 0.37 14 0.1 15 0.17 16 -0.15 17 -0.15 18 0.57 19 -0.14 2 1.33 20 -0.15 21 -0.15 22 0.14 23 0.48 24 -0.14 25 -0.15 26 -0.15 27 0.1 3 -0.08 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.37 48 0.15 49 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.84 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 5 3 24 25 26 27 rings 6 14 16 17 19 20 21 rings 6 7 8 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 2