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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C747900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.5558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.064 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18272371940613725301 11135926 11 18337943589249320212 11513181 2 18060144274940522246 12058002 1 17386590027628912437 12107183 9 18269565936186309097 12107698 1 18264206915921743610 12422481 6 18342449297225266691 12608794 3 17692259538839676201 12788726 201 17203061715499263473 13560911 43 18335700503908525594 1361 2 18264489662382898888 14028597 1 17630631087584343723 14068700 675 18340488854976496050 14394314 77 18272091616646740496 14725015 67 18044093458221444162 14849402 71 18335140908403696614 15001296 14 18341334414262887810 15781502 13 16516265044447124907 15927050 60 18196094575609959414 20721686 56 18335422383227478194 20764821 26 18264493889157777714 21360443 120 18261959669442986860 21792965 2 18115298024610714482 25019877 29 13840530930772320824 3383291 50 18052253191809875866 373842 8 18409163342441857978 392239 28 18338238145963327387 5104073 3 18339941359180419707 5265222 85 17903084674395232572 56638632 33 18341606027942375051 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 806.08 13.58 6.1 1.95 0.51 0.4 0.97 5.98 3.25 -8.37 0.41 0.47 0.06 -2.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1722.59 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 116 142 119 257 16 271 230 202 96 97 145 79 22 166 87 269 59 6 262 171 175 211 218 194 46 249 239 240 180 225 189 26 168 123 108 182 209 157 255 150 172 179 156 203 126 263 246 190 65 61 18 148 259 177 137 20 144 154 66 5 196 136 106 215 247 221 86 109 101 45 217 93 251 94 238 254 9 224 41 130 74 151 213 82 125 36 107 40 146 228 24 78 147 223 8 167 62 140 105 260 76 272 149 253 43 88 21 100 244 256 112 229 19 235 210 201 133 29 181 226 245 214 49 191 183 84 98 138 252 200 141 264 241 268 39 220 219 35 206 121 127 31 178 143 216 69 134 68 197 122 4 153 42 169 165 162 193 92 185 158 195 51 11 71 132 70 161 170 80 231 110 152 261 227 131 128 118 198 30 270 58 27 3 242 56 120 232 237 155 50 186 159 85 187 205 236 55 37 234 99 72 52 89 73 250 28 160 10 115 57 233 265 14 207 81 7 212 77 102 32 176 124 174 34 38 83 164 67 222 184 163 258 23 91 173 243 60 75 95 1 13 139 188 54 192 204 135 15 33 208 248 53 103 25 267 117 199 129 47 17 48 12 90 104 64 266 44 113 63 114 111 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.12 10 -0.41 14 0.39 15 0.27 16 0.27 17 0.27 18 0.59 19 0.66 2 -0.08 20 -0.24 23 -0.15 24 -0.15 26 0.44 27 -0.14 28 -0.14 29 0.28 3 -0.43 30 -0.15 31 0.11 32 -0.15 33 0.14 34 0.14 36 -0.15 37 0.14 38 0.04 39 -0.15 4 -0.57 40 -0.15 41 0.16 5 -0.57 52 0.36 53 0.36 6 -0.02 60 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 77 0.15 78 0.15 8 -0.99 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 1 8 donor 1 9 cation 3 17 21 22 hydrophobe 5 2 38 39 40 41 rings 5 6 10 31 36 37 rings 5 9 20 23 24 25 rings 6 24 25 27 28 30 32 rings 6 7 11 12 13 15 16 rings 41 1 0 1 0 0 0 0 1 5