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10693767 8 11819813204281048176 11315181 36 18187365449965295349 11405975 8 18412267198788308009 12107183 9 17978796709627188243 12403259 118 18343579659513796684 12596602 18 18272370845613505186 12892183 10 18343022164052446150 13073987 5 18412827958340303850 13167823 11 18409451383985571063 13403585 85 18273493481229021457 13533116 47 18337397144506953319 13583140 156 17774712121563387221 13668630 136 14634866465848683699 13675066 3 18060136518381779620 14251764 18 18113615725307915344 14341114 176 18271813406097706454 14420673 8 18122353375830074895 14849402 71 18267019656356870640 15188451 53 18113614625284889931 15196674 1 18411141303129064126 15788980 27 16443340966621873606 17492 89 18410018749323771183 17780758 139 18408316688101555825 17844677 252 18341061764832222765 17857418 61 18335136518213598119 1813 80 17313391123203600188 21033648 29 17417799630527430321 21065198 57 18412548678139075061 21065199 12 18342741797193154423 21267235 1 18410585006370095790 21792934 111 18340488959110414873 22061861 79 13695867026079506258 23522609 53 17751104477914301164 23559900 14 18341330011378382860 29717793 49 13479127991361954334 312425 54 18336267829737088050 4073 2 18260838111162803738 4214541 1 18411704257693872829 465052 167 18040707087900890362 5104073 3 18270679766823476474 5364581 5 17914600903180652528 542803 24 13183022921215746126 5924683 9 18201716288974853447 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.49 17 2.61 1.08 3.4 0.44 0.4 -5.14 8.09 -2.14 0.04 1.09 -0.15 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 965.905 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 230 121 473 183 63 447 240 373 472 26 42 475 457 44 223 29 355 317 426 62 414 201 365 168 301 262 397 181 15 138 239 381 211 326 368 254 436 175 442 241 103 49 346 396 321 163 284 478 338 19 281 6 415 433 400 419 97 12 21 32 347 328 193 463 31 55 331 370 444 269 312 314 140 58 225 164 43 288 290 425 231 152 172 275 80 35 386 189 469 387 236 336 342 356 226 389 48 13 247 30 259 376 233 260 98 33 71 131 77 1 451 255 60 332 304 406 2 371 470 154 380 124 90 295 246 320 217 100 113 235 456 75 53 219 279 25 383 145 23 82 149 421 266 453 76 127 289 364 422 393 93 200 133 378 95 54 91 319 213 459 221 335 109 477 212 144 403 116 322 119 120 128 84 439 111 96 83 244 108 204 52 161 392 286 64 147 417 285 237 14 287 341 142 65 234 209 263 361 318 461 388 169 89 151 46 146 178 85 330 454 460 143 423 375 310 194 441 187 185 4 270 430 308 7 443 404 186 232 136 208 395 5 115 253 334 445 464 291 354 196 339 81 57 399 137 265 360 197 61 20 107 202 112 249 126 377 471 203 72 228 296 466 210 429 273 348 372 337 349 8 309 307 118 39 106 222 369 132 50 73 362 171 413 416 99 165 431 448 476 243 390 105 363 325 17 159 177 251 78 135 224 428 66 344 227 192 274 276 173 36 34 162 292 114 272 28 37 268 467 398 86 250 340 195 333 297 252 411 350 382 22 94 427 11 327 271 384 248 160 306 40 24 410 92 345 420 401 298 10 156 468 257 122 405 205 258 267 353 300 51 242 282 188 198 256 366 155 294 102 299 182 176 313 206 311 218 391 434 293 450 167 358 458 101 315 264 215 329 462 394 402 280 432 418 129 184 324 438 134 150 41 238 79 174 229 302 278 323 367 359 70 158 407 67 74 180 357 440 148 424 16 374 455 408 245 157 437 87 170 452 130 352 59 38 351 214 190 110 18 303 69 474 385 305 446 179 47 409 465 379 104 68 199 9 316 117 435 220 207 191 343 27 277 141 88 449 166 412 153 45 261 139 123 125 216 283 56 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.36 10 -0.09 11 -0.15 12 0.39 13 0.18 14 0.6 15 0.18 16 0.34 17 -0.29 18 0.08 19 -0.3 2 -0.57 20 0.44 21 -0.15 22 0.17 23 -0.15 24 0.14 25 0.15 3 -0.52 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 5 0.05 6 -0.62 7 0.91 8 -0.33 9 -0.33 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 10 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 acceptor 5 5 8 9 10 11 rings 6 6 18 20 21 22 23 rings 24 0 0 0 0 0 0 0 1 2