70714323 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 17 8 8 8 7 7 7 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 18 18 18 19 19 19 21 21 22 23 23 24 24 25 25 26 22 14 17 20 8 10 14 11 12 20 9 17 21 9 18 27 28 29 17 30 31 13 32 33 14 34 35 15 36 37 16 38 39 19 40 41 42 43 44 20 45 46 22 23 24 25 47 26 48 26 49 50 1 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 1 1 1 1 2 2 1 1 1 1 2 1 1 8 5 9 18 27 3 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 -3.9141 2.0707 -2.337 4.0964 0.1819 3.8091 -2.6727 -0.7349 -2.0033 -0.3933 4.3259 2.4478 5.3937 1.561 6.7738 6.8366 -1.8978 -1.0355 5.9799 4.5421 -4.1107 -4.7764 -4.8392 -6.1708 -6.2337 -6.8995 -0.2419 -1.7539 -2.6863 -0.1431 0.0891 4.7175 3.4933 2.2428 2.316 5.0923 5.4788 7.1187 7.482 7.8812 6.5573 -1.4267 -0.1222 -1.7612 6.0201 6.3774 -4.3373 -6.7051 -6.8011 -7.9852 2.3984 -0.7328 1.1915 -2.0999 -0.2713 0.0562 -0.3205 -0.731 -1.3073 0.2208 1.1998 0.1729 1.9675 -0.3216 1.3169 -0.0971 0.4567 0.394 -1.1013 -1.1037 -0.2491 0.9425 -1.4064 0.977 -1.3719 -0.1802 -1.5358 -2.1648 -1.6502 -0.5049 1.1713 0.8438 1.874 1.2143 -0.4655 2.0952 2.9723 1.304 1.9477 -0.4289 -0.0799 1.2866 0.6963 0.068 -0.9469 -2.1079 -2.3423 1.8975 -2.2725 -0.1535 0.4834 1.5407 -1.9291 -0.9293 0.2602 -0.1158 -0.1691 1.3018 0.6776 -0.9875 0.6381 -0.6219 -0.1337 0.4956 -0.064 -0.6363 -1.0406 2.2975 0.1274 -0.3544 -0.1517 0.135 -0.4268 0.1466 -0.4151 -0.1285 1.8614 0.0402 1.4638 -1.77 -1.237 1.5973 0.8714 -0.8816 -1.5006 -1.1804 0.2981 0.9775 -0.6152 -0.5892 -1.6969 1.8015 2.8217 3.0495 1.2102 -0.0552 -0.6584 0.3682 -0.6307 -0.1198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043703D300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.6609 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18413671296527334034 11315181 36 18408324402522111565 11524674 6 15554446327739143351 11646440 116 17167867460606338964 11719270 70 17489870419327955630 12166972 35 18342178890564556600 12236239 1 18341895190451173939 12516196 113 18186519920938509173 12916748 109 17022619763127550332 13533116 47 17917713466180737358 14251752 14 17418093208790669312 14251764 18 18113616785916943578 14856354 85 17846499270807327535 14933364 13 18343022194112123933 15183329 4 18343304747204533128 17844677 252 18343588429710336409 18335252 98 18342744052394168339 21033648 29 18187922958854782760 21150785 3 18272934937817035226 21267235 1 18334016129936797283 21315763 28 18412825776844862670 21792961 116 17275108288529458613 221357 26 18408319991242974156 23198884 109 18409731755250275107 23516275 137 17916609560359183335 23536379 177 18343021077441589603 23559900 14 18270958054591347713 23569914 2 17621827190222872497 23569943 247 17533490137019028474 23622692 88 15357698608625673798 2747138 104 17240776081487745793 3004659 81 18273495659226002186 4073 2 18187650262369361858 4098825 35 18343021064662273752 4325135 7 18411699910833502517 5104073 3 16661474104769467280 5265222 85 17988359389882532687 5283173 99 18343302526596126209 59755656 520 18343014519211671719 7226269 152 15719391750438809105 9996256 80 18408038494305805540 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 504.39 19.13 1.78 1.28 7.6 0.41 0.35 1.12 -2.89 0.13 -0.05 -0.27 0.09 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1049.276 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 284.6 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 169 473 352 315 160 135 439 180 455 557 256 475 185 517 72 117 441 521 471 504 289 141 550 19 522 150 364 222 108 28 403 172 493 89 182 292 507 133 146 296 299 103 189 325 64 527 105 187 344 520 80 460 387 41 32 548 382 24 232 204 139 462 125 406 13 346 543 53 311 62 307 3 419 16 474 35 2 86 373 262 98 106 276 37 470 177 422 9 405 130 251 31 196 40 55 82 43 22 233 227 212 149 49 324 136 282 30 270 47 252 525 242 188 101 337 52 272 157 129 381 128 293 481 78 91 237 334 25 213 17 44 70 85 10 433 531 50 12 335 309 111 200 42 79 68 495 277 51 220 143 119 339 479 71 509 109 368 329 23 104 425 372 408 367 306 165 354 61 218 429 467 184 192 358 4 452 137 96 102 246 14 5 6 353 11 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.18 10 0.36 11 0.3 12 0.36 14 0.57 17 0.57 19 0.06 2 -0.57 20 0.57 21 0.12 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 -0.66 7 -0.48 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 21 22 23 24 25 26 rings 6 5 7 8 9 10 17 rings 7 6 11 13 15 16 19 20 rings 26 1 0 1 0 0 0 0 1 4