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2019.06.18 50.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16702012081173846432 10319926 262 17917993871140678073 10554248 39 16226053280335138846 10939801 23 18197217164782279806 11809386 21 18408605881451099475 12166972 35 17022904587883496286 12236239 1 18260552229248778628 12522641 68 17319558103662549893 12523318 42 17989209235503906009 12616971 3 18041572351347944708 12988421 55 17768826264834569025 13009979 54 18339933735434140509 13583140 156 16917065521384586777 13631057 29 18341891918187644059 13782708 43 18411695487676590106 13862211 1 17894633639050060272 14068700 675 18269557294506004171 14211702 104 18410862044772846206 14251751 18 18273213131460057978 14844126 61 18202284719538529251 14856354 85 18131074818215179949 15183329 4 17022897965334374610 15320294 125 18410011061496206207 15326921 28 17982176621911138537 17780758 139 18272369772277654473 17857418 61 18259983769311122310 17913733 40 15841557361982432838 19958102 18 16370440077177906794 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18272368698467603048 9953998 17 18131067117275144569 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 536.66 18.73 3.09 1.72 25.64 0.74 -0.33 12.14 -4.47 -6.87 -0.34 0.73 -0.56 -3.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1139.825 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 114 91 164 92 106 33 88 160 191 81 57 192 194 149 41 58 169 52 122 124 118 40 175 135 133 53 134 204 25 60 189 95 146 43 71 179 185 187 136 32 127 78 165 156 203 119 70 180 51 36 120 82 173 186 79 100 66 85 193 196 69 128 61 110 115 89 20 67 139 21 93 168 132 3 144 138 96 150 56 14 74 141 37 39 48 121 172 152 90 16 44 101 195 46 117 64 113 142 200 49 202 80 31 45 76 107 159 199 18 153 143 17 181 184 50 35 190 137 83 182 154 198 170 125 9 177 147 129 97 112 84 130 176 123 99 116 201 29 65 62 72 171 162 140 161 174 197 148 188 68 103 23 105 55 34 75 42 126 158 145 28 155 59 7 77 157 22 163 183 15 151 87 178 24 38 131 27 54 63 98 10 102 94 166 111 108 47 19 12 73 86 30 5 13 167 104 6 109 2 8 26 11 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.37 11 0.04 12 -0.15 13 0.23 14 -0.15 15 -0.14 16 0.31 17 -0.15 18 0.29 19 0.23 2 -0.37 20 0.68 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 -0.15 3 -0.65 32 0.15 33 0.15 35 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 5 -0.84 6 -0.57 7 -0.7 8 0.1 9 0.51 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 3 3 4 24 anion 5 1 6 11 13 18 rings 5 2 7 16 19 20 rings 6 15 22 23 25 26 27 rings 6 8 11 12 13 14 17 rings 27 1 0 1 0 0 0 0 1 1