56851583 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 43 44 45 46 47 48 49 50 51 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 25 25 26 26 27 27 28 24 22 23 29 7 10 11 15 21 29 50 51 8 12 30 9 31 32 10 33 34 35 36 13 37 38 14 15 16 17 18 39 40 19 41 20 42 21 43 22 44 22 45 46 24 25 26 27 47 28 48 28 49 29 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 7 4 8 12 30 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 43 44 45 46 47 48 49 50 51 -4.0632 -1.6719 -6.4955 4.3083 1.6485 -5.2022 3.9598 5.228 6.2518 5.7562 3.5798 2.7411 2.182 1.625 2.703 1.0872 1.9816 0.5207 -0.2078 0.6866 0.5819 -0.4081 -2.6178 -3.7707 -2.4016 -4.7071 -3.3381 -4.4909 -5.4665 3.7868 5.5909 5.0929 7.2663 6.2468 6.1636 6.0373 3.5797 4.0792 1.6024 3.5398 1.2285 2.8246 -0.3605 -1.04 0.5367 -0.2527 -1.5203 -5.6033 -3.1071 -4.391 -5.8646 3.2694 2.1258 -1.3638 0.5227 -2.1191 -3.024 -0.8103 -1.6583 -0.7027 0.6638 1.6069 -1.405 1.7443 -1.7802 -1.5934 1.631 1.9857 -2.3246 1.759 2.1139 -2.472 2.0005 1.2039 1.6047 -0.1476 0.6541 -1.0982 -0.6973 -1.6892 -0.7565 -2.0156 -2.5361 -0.9105 -0.7857 1.4565 0.8607 1.5022 2.5648 -1.6547 -1.3217 1.4457 2.0814 -2.6234 1.6831 2.3021 -2.8925 -0.469 0.9758 -2.1274 -3.3759 -3.7363 -0.3693 1.0674 -1.2026 -0.3229 1.8546 -0.2918 -0.8541 -0.6449 -0.0489 -0.4775 -0.9691 -0.1803 -0.4269 -0.9199 1.1919 -1.2839 0.9323 -0.2738 -0.7815 1.4346 1.1025 0.5776 0.6514 -0.0238 0.9204 -0.4302 0.5143 -0.161 -0.5847 -1.9385 -1.6169 -0.0043 -0.4014 1.0451 0.1575 -1.5199 -2.062 -0.7658 -1.9988 1.8279 -2.3453 1.6117 -0.8299 -1.4758 2.4941 1.6537 1.4667 -0.9562 0.7611 0.1997 -0.5828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03637C7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.9243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16108374010913594463 108634 29 18337969955927137694 11007060 377 18263097642440055840 11513181 2 18199191680795906615 11578080 2 17025144129675701141 11796584 16 18270402676649977453 12467345 10 18343021111790960783 12788726 201 17698437728756274649 13402501 40 18409732880241783406 13631057 29 18343021081800126713 13944108 23 15879805751099131085 14117953 113 17543903508433954015 14787075 74 18412550903412253472 14931854 50 18408325488188995383 15001296 14 18269829990179470759 15196674 1 18410860932354405348 16114785 44 15758771047272534720 17492 54 18115039588270244228 17909252 39 18201722885390518347 18608769 82 18187093871215552035 18681886 176 18341890801511672736 20028762 73 18341050710441666406 20511986 3 18116142286289279429 20691752 17 17458064824563490345 208703 8 17987503978943198287 21054139 6 18334857212611901832 21857420 4 15115290563971393623 22393880 68 18410289181759942837 23559900 14 18127970810784776753 3004659 81 18408316701323970345 329604 57 18412549833364016718 392239 28 18271531892962136800 404807 78 16951980676713907771 4280585 95 17620200832378832054 437795 51 17702939370632711224 439807 62 18337112367212192503 463206 1 18268992175673537819 484989 97 18117851107658435971 508706 21 18187370938922865835 59755656 215 18334849550717306487 6669772 16 17699839919788024040 6823239 73 18130212809535665531 9896288 288 17342946941352805928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.99 13.33 3.59 1.27 3.59 0.01 -0.26 -4.8 4.12 2.33 -0.22 -0.25 -0.05 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.361 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 135 249 315 239 116 137 298 357 54 335 313 18 185 80 289 237 329 14 391 412 253 133 365 319 177 457 228 453 216 337 431 295 226 204 291 336 330 409 155 161 225 424 467 120 201 195 19 261 292 263 444 459 377 269 231 301 303 471 384 475 363 90 334 364 4 343 250 425 214 309 257 141 353 393 397 452 474 367 149 470 473 320 2 238 466 350 322 34 150 69 21 449 275 314 15 192 442 189 274 310 236 259 200 454 423 461 71 33 399 463 196 230 332 293 234 173 145 324 193 104 12 387 241 63 346 255 55 128 111 52 206 379 143 411 258 285 107 460 41 170 88 215 158 372 267 294 26 348 11 246 106 472 413 349 188 46 284 428 458 108 100 279 280 312 221 233 198 175 455 254 333 432 223 186 134 420 67 129 245 27 202 25 240 51 6 151 383 342 396 300 402 123 359 441 247 434 339 5 95 278 244 79 282 17 447 283 381 45 450 299 375 227 29 56 421 28 224 213 464 102 418 168 181 191 93 338 30 281 296 20 385 153 48 127 3 212 187 376 358 351 171 70 31 197 306 162 166 169 394 112 94 286 265 179 256 86 174 410 101 318 268 194 147 164 190 311 167 404 105 366 323 435 66 61 248 389 23 82 16 75 72 469 39 210 125 119 277 76 388 406 8 218 180 49 178 422 130 229 438 445 371 290 288 405 126 89 50 390 341 328 110 316 217 446 114 53 22 317 260 362 157 308 62 117 10 122 408 160 321 35 183 395 121 131 331 270 264 352 326 184 24 443 403 325 242 40 392 156 398 462 360 103 73 262 36 305 386 159 266 64 345 347 414 154 272 273 429 209 427 276 109 430 400 78 37 146 7 85 148 163 32 115 433 92 468 451 57 81 456 252 373 144 304 83 172 77 465 58 139 297 207 417 9 354 59 369 426 65 87 142 382 419 356 251 368 176 182 47 74 378 211 271 38 113 370 118 380 138 374 42 437 415 84 13 407 416 140 68 327 124 60 436 243 361 302 401 355 219 136 44 96 132 340 43 287 98 222 440 152 203 344 99 199 307 448 232 439 97 91 220 235 165 208 205 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.27 11 0.41 12 -0.14 13 -0.14 14 -0.15 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 0.16 22 0.08 23 0.08 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.54 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.37 51 0.37 6 -0.8 7 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 13 16 17 19 20 22 rings 6 23 24 25 26 27 28 rings 6 5 12 14 15 18 21 rings 29 1 1 0 0 0 0 0 1 2