71571540 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 16 16 8 8 8 8 7 7 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 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 41 16 42 19 20 21 22 13 19 21 14 20 22 10 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 17 19 35 18 20 36 21 37 38 22 39 40 1 1 1 1 2 2 2 2 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 1 1 1 1 1 1 1 1 1 15 1 19 17 35 2 1 16 2 18 20 36 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 -4.705 3.8932 -3.4856 5.2979 -4.6492 2.8955 -3.7717 3.9837 -0.1654 1.0744 -1.3795 2.321 -2.6375 3.5908 -5.2696 4.8702 -5.7833 4.2889 -4.0787 4.7785 -4.6803 3.6117 0.0339 -0.3845 1.2659 0.8677 -1.5665 -1.1559 2.4964 2.1208 -2.8787 -2.4539 3.4397 4.4067 -6.0272 5.9109 -6.6681 -6.0253 3.5845 5.0928 -5.9034 4.1338 -2.5186 -2.5138 -1.7264 0.3989 2.0623 -0.1285 0.346 0.49 1.586 1.3841 0.857 2.0986 1.048 1.8714 -1.3715 -1.5886 -0.0582 -1.6951 -0.9752 -0.1226 0.9297 -0.3734 1.215 2.6571 0.3074 1.7371 1.2161 -0.214 1.7732 3.1763 2.1152 0.6813 2.2311 2.4518 -1.8574 -1.9234 0.2816 -0.0984 -2.5204 -1.7909 -2.7089 -3.7333 -1.3307 1.4345 1.5563 1.5266 -0.8222 -2.3867 0.5058 -0.4087 0.7847 -0.0901 0.1991 0.4447 1.0407 -0.3705 -0.0401 0.2142 -0.6204 -1.1916 0.7936 0.5489 -0.3617 -1.4262 1.7972 0.8681 -0.1552 -1.1078 -0.8209 0.1137 1.4781 0.4856 1.1053 2.0573 -1.3945 0.075 0.5811 0.2426 -0.0702 -1.6863 -1.3285 -1.9303 -1.9019 0.9308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0444185400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 20.8168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 10665218238085464150 11796584 16 18343302531012178513 12596602 18 14692574329411314327 14251740 57 17560529421668799230 14251751 18 18411416215501066005 14347332 77 18411696617447992121 14848160 23 18272931604885503132 14848178 5 18202847629903282361 14910302 57 18186792587317181725 15183329 4 18040714745189399041 15210252 30 8790591607964728222 17844677 252 18334018306620598733 17857418 61 18342173388499745555 19377110 9 14692569953087708913 19958102 18 18040705975235465359 20567600 9 7997978985415470570 20645477 70 18341899606031410844 21315764 119 17603580786437474071 22061861 79 18334010597100905557 22224240 67 18340479063569458384 23559900 14 18334012825983704080 23572383 38 18273214175184421543 239999 70 18343590642441127988 25222932 49 18342167899980246358 3004659 81 17967534558527526648 44062 13 18409167701891321637 5104073 3 17560809775210808816 59682541 52 18040702659410027335 7970288 3 18054797187329506910 960060 61 17603595114379963980 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 427.01 16.19 2.72 1.55 6.6 0.75 -0.28 6.02 -0.94 -0.07 0.11 -1 0.66 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 854.926 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 450 184 472 425 430 204 355 408 500 7 441 215 328 336 339 29 381 124 50 417 51 455 5 454 343 422 386 377 53 282 281 401 141 298 433 164 324 24 491 496 19 30 364 23 437 330 3 223 172 56 367 207 73 412 435 403 477 16 167 407 229 213 394 331 44 468 6 10 94 221 427 139 497 297 166 266 275 72 190 17 312 438 259 451 347 457 14 89 325 469 174 12 363 22 333 142 71 211 152 284 411 453 278 15 251 429 315 191 144 70 4 353 97 249 130 240 230 314 345 405 466 346 151 431 459 371 384 76 231 329 243 488 323 13 490 219 358 153 83 409 101 127 484 222 462 479 38 2 82 420 421 69 122 61 54 210 321 80 389 159 233 482 428 260 28 338 67 136 48 300 456 196 165 483 31 322 265 299 109 111 21 189 481 199 77 475 393 334 135 212 179 426 449 465 485 349 239 474 87 423 306 356 272 194 20 91 86 81 95 350 181 193 395 402 361 499 183 85 137 140 444 313 160 58 192 290 247 248 263 370 442 113 206 65 11 280 458 224 445 182 173 100 489 493 375 25 62 96 170 432 155 406 446 279 185 176 106 274 133 380 245 470 471 492 90 9 413 486 327 390 26 250 201 415 291 434 52 202 436 57 400 480 238 60 344 285 64 255 332 341 461 254 326 178 473 447 309 359 268 487 186 464 362 84 32 494 150 264 59 307 283 424 439 418 55 107 410 276 163 158 303 143 373 37 33 443 154 79 175 396 8 352 104 478 337 360 121 292 114 372 416 171 252 498 134 200 208 317 374 129 365 128 42 467 161 117 148 125 226 92 257 379 132 156 440 476 228 220 452 463 289 162 368 354 115 45 261 168 388 235 387 236 195 149 36 244 217 209 271 378 145 103 319 246 342 414 34 242 232 383 391 351 369 99 340 304 318 102 256 35 385 214 157 66 227 495 288 357 293 270 301 404 120 335 296 187 320 399 234 188 294 75 267 40 253 197 216 308 225 382 198 311 262 74 93 277 105 112 448 237 305 46 241 398 119 258 27 47 460 392 49 88 203 376 177 108 126 348 43 68 419 302 138 63 131 110 286 18 123 218 310 287 205 39 78 147 180 41 146 98 397 295 269 116 366 118 316 273 169 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.41 13 0.3 14 0.3 15 0.29 16 0.29 17 0.06 18 0.06 19 0.57 2 -0.41 20 0.57 21 0.57 22 0.57 3 -0.57 4 -0.57 41 0.18 42 0.18 5 -0.57 6 -0.57 7 -0.42 8 -0.42 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 9 10 11 12 hydrophobe 5 7 15 17 19 21 rings 5 8 16 18 20 22 rings 22 2 2 0 0 0 0 0 1 28