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18 17989487407830289904 12760667 363 18412261774951436631 12990986 174 18340207487558213603 13583140 156 17846489314398453912 13631057 29 18413668023904659888 13911882 115 17988933241137950758 14251751 18 18413389839010243120 14429380 30 18264489670646078186 14844126 61 18411421717897472035 14866123 147 18412550916808754731 152267 14 18053381290576944222 15250474 111 18408889559255260406 15348495 7 18201432572020017592 15352361 1 18338236067483700423 17857418 61 18409729577406547669 19141452 34 18336551499616582069 20028762 73 18412260658223724542 21133410 171 17546107230226654379 21236236 1 18411980247680932666 21673915 165 18410293605718701966 23559900 14 18339634663581383505 23622692 118 18410571816372724229 3004659 81 18042114509369694351 376196 1 14040445002786362089 397830 11 17988066890594782800 4073 2 18409452462560159986 4403749 210 18201141218681432756 4616759 239 17988068990633207608 463206 1 18121783000331716687 5104073 3 18343582954117846448 532947 4 17547014027367099933 5364581 5 18199738293210620808 559249 180 18335419054653859689 5924683 9 18342175566338503277 6431902 208 18336265725213908939 67856867 119 18335988640184820556 7970288 3 18123469647090158979 9709674 26 18335995228220800273 9953998 17 18271802398418455952 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.56 15.79 4.04 0.86 19.73 1.25 0.01 6.89 -2.56 -6.42 0.36 -0.23 0.12 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 985.167 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 4 190 389 59 422 65 288 154 199 204 128 182 427 402 171 371 206 425 145 407 217 416 378 414 420 363 354 430 292 368 257 409 136 116 307 137 419 183 435 400 215 20 169 163 34 436 101 412 305 426 356 417 377 391 418 306 303 282 392 90 421 415 139 218 438 151 331 437 66 97 351 271 423 405 379 71 176 398 370 366 355 304 399 155 269 440 277 346 344 153 248 411 300 198 195 184 413 250 165 238 11 141 424 40 267 131 251 284 406 64 439 8 260 208 245 127 75 241 314 335 302 297 270 434 372 106 310 42 236 77 432 299 157 149 348 108 92 393 383 428 197 336 205 367 19 203 13 222 360 138 328 353 369 121 150 224 148 60 74 242 192 93 319 95 69 142 262 225 341 256 403 429 273 18 298 185 295 387 6 140 228 210 290 359 173 56 35 276 143 321 119 46 9 114 316 162 72 357 23 380 255 226 233 243 94 227 133 234 220 117 211 172 318 196 390 323 84 325 239 158 201 338 134 27 41 332 160 1 125 229 178 275 334 207 374 15 244 279 82 147 388 311 330 200 313 10 247 29 254 79 76 167 301 410 194 309 395 349 315 80 110 126 272 258 68 37 230 48 78 156 152 259 231 99 264 408 289 53 39 381 191 216 159 347 113 91 103 266 88 107 45 135 375 85 384 317 129 237 274 441 166 25 333 235 5 376 364 168 213 98 96 394 100 362 329 252 253 2 181 115 49 240 214 401 265 102 187 51 209 188 322 287 286 63 44 324 431 326 174 81 17 342 73 109 61 345 232 202 180 177 312 16 249 246 175 397 179 28 433 281 294 26 404 261 327 31 219 365 193 43 280 105 132 130 385 343 124 144 386 58 396 47 57 3 164 308 67 361 111 122 352 36 293 320 104 382 283 340 291 221 350 285 55 373 146 223 263 358 296 212 118 123 12 24 22 30 14 62 38 339 170 70 52 86 32 161 112 21 50 189 268 54 89 87 120 33 7 186 278 337 83 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 10 -0.15 11 -0.15 12 0.09 13 -0.18 14 -0.15 16 0.47 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.66 22 -0.15 23 -0.15 24 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 5 -0.57 6 0.03 7 0.08 8 0.34 9 -0.15 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 5 21 anion 6 12 18 19 20 22 23 rings 6 6 7 9 10 11 14 rings 24 1 0 1 1 0 1 0 1 1