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18057044593312240625 7097593 13 13262978255704759565 7615 1 17023186093051545662 7808743 9 18115891683743474780 8050 44 18343581845578108732 81228 2 18116736164613773523 84936 182 17832983845765701621 90316 7 17975416024984004547 9981440 41 17844502544395181138 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.36 6.9 3.26 1.63 3.65 1.19 0.14 -4.31 -0.66 -1.87 -0.83 0.37 0.25 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 722.218 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 208.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 168 87 239 372 306 275 226 135 118 364 326 42 171 181 261 116 50 17 270 157 59 33 309 238 334 156 250 333 286 92 292 279 179 355 117 310 52 182 38 358 248 132 232 237 158 187 128 136 335 365 356 123 317 380 320 316 381 124 332 83 178 152 362 268 343 220 313 141 259 167 35 231 269 177 102 331 371 204 311 284 137 325 209 330 338 191 300 163 58 339 19 255 340 290 148 68 175 318 69 351 197 65 341 357 203 265 315 347 194 360 25 312 43 56 285 206 110 142 328 368 96 283 344 26 272 215 294 304 199 253 22 64 297 111 164 88 236 200 100 349 122 189 305 256 287 120 276 246 342 282 346 278 76 90 27 234 247 322 39 228 219 134 112 170 350 244 5 217 186 345 66 264 296 262 260 352 303 46 307 254 174 126 153 202 89 329 301 222 383 299 377 323 146 95 162 154 233 67 374 384 145 144 121 176 370 41 361 277 258 319 37 245 257 369 376 78 63 198 337 223 93 252 249 195 230 348 151 185 224 207 165 75 324 125 94 242 235 353 57 16 147 79 193 274 241 48 367 188 45 208 213 30 99 314 382 13 105 302 115 379 21 336 169 216 129 161 190 74 6 363 266 180 205 267 227 60 108 103 375 97 321 150 172 366 298 192 263 36 49 82 140 86 81 214 131 84 61 29 34 160 183 273 225 8 62 308 210 14 251 159 211 139 55 196 9 31 218 72 149 32 91 240 114 184 155 293 354 127 271 143 166 378 98 40 73 359 104 107 80 54 51 109 15 295 2 288 71 113 20 289 138 291 7 229 28 327 70 243 11 47 173 280 18 221 10 373 119 201 53 101 281 106 212 77 85 3 23 44 4 12 130 133 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 0.18 10 0.46 11 0.34 12 -0.15 13 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.85 22 0.4 24 0.15 25 0.15 3 -0.57 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 4 -0.99 5 -0.51 6 0.51 7 -0.14 8 0.27 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 4 cation 1 4 donor 3 2 3 10 cation 3 3 5 11 cation 3 9 14 15 hydrophobe 5 1 3 5 10 11 rings 6 7 12 13 16 17 18 rings 18 1 0 1 0 0 0 0 1 3