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1.7271 0.6397 -1.6591 -2.1432 1.2787 -0.3274 1.0079 1.0505 -1.0442 0.1623 -1.4529 -0.1342 0.7672 1.5646 -1.9042 -1.1727 -0.7143 0.7613 1.7678 1.7422 0.0238 -1.6429 3.0529 -1.2625 -3.564 -3.4068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BE36E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.6436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 17967545570512632446 11140007 195 16917076524858723049 11244481 83 17773043179066275620 12156800 1 15406127452653536147 12467345 10 17603590694658215054 12596599 1 17418369212264193471 12633257 1 17488154094260906546 12788726 201 18270974431312644652 13009979 54 17973158436055440770 13583140 156 15840703157743900981 13726171 33 18189355518598891541 14022347 108 18342186556648266941 14178342 30 17834379499472150465 14251739 40 14405189439025525421 15003188 3 17775851206951191927 15664445 248 17969793053700277204 16752209 62 18340489941772059373 17349148 13 18130511907575476757 20775530 9 17902779778618971514 22149856 69 8430320182526851821 23559900 14 17917436466179959325 238 59 15068628145508362880 3052486 1 18056491555584124129 3298306 158 18337665309849168263 3797600 57 16445883213641753002 460360 51 17969477451572172023 484985 159 13751938631740966068 6823239 73 18270125749974483218 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 523.1 8.7 3.19 2.32 9.43 0.78 0.45 0.88 -1.35 0.16 0.34 -2.95 -0.51 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1096.717 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 292.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 198 274 314 138 63 389 388 153 108 264 300 18 375 405 440 446 73 338 249 237 393 44 376 296 408 424 214 418 448 339 306 307 166 295 422 291 104 366 186 196 255 243 320 130 429 435 147 235 450 387 346 354 288 223 53 411 360 444 305 38 284 431 256 268 398 219 297 246 111 54 123 392 174 110 304 221 258 224 330 383 419 322 162 345 410 299 172 60 364 208 357 116 12 112 91 114 382 181 122 100 347 413 35 187 217 443 271 189 160 227 336 396 46 436 281 232 323 140 334 403 242 212 195 430 5 144 199 68 59 335 19 451 292 257 32 298 301 28 251 204 428 20 118 36 216 215 222 327 125 332 333 15 377 240 394 315 220 152 416 33 197 8 163 381 352 50 236 228 42 81 43 170 438 452 308 341 83 121 191 65 395 23 40 445 426 210 277 321 131 442 155 200 78 157 183 287 184 177 99 89 106 168 175 303 90 311 238 289 368 262 132 378 404 71 10 158 74 115 6 82 76 252 7 400 154 151 21 309 159 150 225 24 179 133 113 66 259 283 279 342 101 136 171 384 95 93 280 107 359 356 209 213 14 39 17 145 351 58 247 266 433 313 4 167 161 11 148 61 192 3 350 425 37 432 120 412 173 25 47 34 180 97 275 135 337 391 55 263 22 310 176 355 127 142 87 362 124 64 319 169 260 139 1 9 194 441 143 193 239 117 56 407 96 367 241 245 165 414 417 278 290 62 402 185 49 231 379 434 119 401 146 312 423 31 272 67 202 141 358 286 230 372 244 415 447 233 261 285 269 427 406 149 329 182 399 324 365 80 234 13 328 128 190 373 85 343 254 318 380 348 253 270 45 344 69 88 316 206 51 385 363 164 437 102 70 250 29 84 386 218 134 92 340 16 129 94 390 409 371 137 449 57 276 294 439 79 105 188 331 30 48 126 207 41 326 27 248 273 86 317 229 103 203 369 421 302 26 72 98 397 265 109 361 267 226 420 205 325 75 282 201 156 370 353 178 77 52 211 349 374 293 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 17 0.57 18 0.06 19 0.3 2 -0.57 20 0.12 21 0.69 22 0.09 23 -0.15 24 0.54 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.37 4 -0.73 5 -0.48 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 6 -0.49 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 3 13 15 16 hydrophobe 6 20 22 23 25 26 27 rings 6 5 6 20 21 22 24 rings 6 7 8 9 10 11 12 rings 27 3 0 3 0 0 0 0 1 6