59088008 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 16 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 17 19 20 20 21 21 21 22 23 24 24 24 18 19 15 18 40 16 18 43 6 7 8 9 10 11 25 26 27 28 29 30 31 32 33 13 34 14 35 13 14 15 36 37 38 39 17 41 42 19 20 22 23 44 22 23 24 45 46 47 48 49 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 2.3475 0.8834 0.7668 3.0051 -4.8411 -3.675 -4.5325 -6.137 -5.1219 -2.9781 -3.3123 -1.5558 -1.9184 -2.2527 -0.4223 2.9017 3.1931 2.0015 2.1513 4.5095 3.742 2.4259 4.7839 4.0356 -3.5996 -4.4281 -5.3338 -6.0665 -6.3692 -6.9924 -5.3921 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2019.06.18 63.3637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.485 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18189069705783410292 11069576 57 18261401022757029238 114674 6 18265898136725183304 11552529 35 17617372884551154146 11991303 11 17468765538752301732 12166972 35 18041284275032893526 12293681 25 17751654362339006243 13533116 47 18340491166138204649 13955234 65 18198059372776544873 14117953 113 18057044606202086799 14910302 57 18113889490549714069 17492 89 18267026046418796502 19026451 147 18411415107431535586 20567600 70 18409443683341233674 20775438 99 18120636188160889147 20775530 9 18116445738908887082 21315764 119 17676482822880971559 21703447 108 18200871876265517969 23559900 14 18040718112306511677 345986 75 17918002680635456817 3680242 22 18340776957493952187 439807 62 18260270763648304203 44062 13 18190459364053643813 463206 1 18339081604836891675 556388 4 18410014346755010616 59682541 52 18336811079682987431 613672 6 18057596569143627788 6433294 58 18337394962357943219 6669772 16 18053661653900566408 7471813 234 18337669716069193978 88748 71 18335424521704128907 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 480.52 12.32 4.46 1.33 10.06 1.27 -0.03 -9.83 1.08 -5.77 -1.74 0.26 -0.03 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 991.966 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.6 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 257 105 147 337 185 197 313 111 283 52 320 123 91 135 194 232 93 227 350 235 321 264 170 199 80 330 51 121 144 325 24 209 164 48 218 87 365 225 336 249 265 312 100 23 318 360 156 117 356 158 245 131 267 60 335 298 42 114 220 47 332 198 10 316 57 349 96 362 122 309 269 109 69 168 234 258 192 344 238 287 230 364 54 138 263 92 34 149 88 241 124 176 77 113 62 340 255 252 361 275 150 271 35 251 103 162 94 291 250 304 133 126 157 345 315 328 31 118 301 343 224 236 151 106 73 110 16 203 223 155 167 108 354 98 339 19 186 79 346 285 165 71 352 28 261 187 294 205 217 32 68 20 237 178 107 246 242 97 148 183 25 154 233 247 270 196 229 243 177 317 115 228 240 195 284 13 347 278 33 191 219 89 175 104 212 159 143 181 266 78 26 46 85 324 276 206 310 163 274 116 171 262 221 37 334 222 22 125 292 254 326 184 244 193 282 8 50 280 120 213 174 9 351 99 130 359 179 5 141 58 142 239 331 43 160 112 190 333 67 146 127 44 169 95 137 342 7 200 45 6 76 303 128 348 211 293 75 74 29 277 40 289 299 297 161 188 84 101 338 119 358 83 153 201 15 61 231 72 302 56 189 3 70 82 329 300 307 64 341 314 296 268 134 319 290 152 36 204 102 226 327 295 279 166 145 86 357 253 21 260 90 49 55 210 182 306 322 53 272 136 18 66 202 207 308 288 286 355 311 305 363 172 39 215 323 353 1 259 214 256 173 216 129 248 11 17 180 208 132 59 63 81 281 273 12 4 27 30 41 139 140 65 14 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.38 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.44 16 0.44 17 -0.14 18 0.5 19 0.19 2 -0.19 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 3 -0.73 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 40 0.37 43 0.37 44 0.15 45 0.15 46 0.15 5 0.14 6 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 3 donor 1 4 donor 4 5 7 8 9 hydrophobe 6 17 19 20 21 22 23 rings 6 6 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 3