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2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.0036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13758351185169801570 10319926 262 15122967178484397069 11089746 13 13190336915930201180 11809386 21 18189890925131881672 11991303 11 18044657495430274645 12166972 35 17821732753515556294 12422481 6 17060348383273589364 12596602 18 16916510384198061011 12760667 363 18409167705727372587 12892183 10 14836137541323045797 13103583 49 17774738523175632193 13540713 4 18268406032401638664 13544653 18 18336830900561717681 13782708 43 18260265239961574462 13862211 1 18413105073983211790 13911852 28 18342737446676165525 13955234 65 17984417718133325088 14211702 104 18266458699188984362 14251764 30 18411983597897861447 14347332 77 18409448046996097940 14950920 106 16415188005536461131 14951699 99 12391508720122639282 15188451 53 16917060105810583063 15519825 34 15051150403241742399 17492 89 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18409166576161990882 7970288 3 18342452659990078206 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 469.1 16.93 3.29 1.54 11.74 1.48 0.52 -18.93 0.1 1.21 0.01 -2.01 -0.7 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 954.979 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.1 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 127 62 9 55 164 11 121 135 67 105 151 115 155 142 102 45 34 148 25 50 128 64 24 61 144 74 68 70 4 72 88 111 75 112 43 147 113 46 29 145 119 130 85 38 73 98 161 21 44 120 42 131 126 154 143 39 118 10 124 156 57 36 49 14 33 90 107 71 109 30 83 138 134 125 59 166 141 28 122 87 15 101 167 93 139 26 76 35 58 103 106 17 63 95 60 153 89 136 94 152 18 27 13 54 37 140 79 22 110 158 19 92 80 149 157 168 47 129 84 159 66 100 7 52 91 40 163 108 3 133 117 114 116 123 132 56 160 48 32 65 165 12 97 77 82 78 150 20 81 104 137 162 51 41 86 31 146 99 96 23 8 6 16 69 2 53 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.18 10 0.27 11 0.27 12 0.33 13 0.57 15 0.57 16 0.3 19 0.12 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 38 0.37 4 -0.81 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.55 7 0.06 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 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 3 16 17 18 hydrophobe 6 19 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 24 1 0 1 0 0 0 0 1 6