77999 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 17 18 20 21 21 21 22 22 23 23 24 24 25 8 19 15 16 11 19 12 20 21 11 19 37 20 24 9 11 26 10 27 28 13 14 15 29 30 17 31 18 32 33 34 17 18 35 36 22 38 39 40 23 41 25 42 25 43 44 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 8 1 9 11 26 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 4.8833 -1.6127 5.5901 7.3471 -4.2451 6.6501 -5.035 4.3886 3.1676 1.8905 5.5841 -3.9722 1.2222 1.4036 -2.5801 -0.4603 0.04 0.2215 6.5067 -4.8083 -3.9073 -5.1113 -5.6707 -5.5798 -5.9126 4.2222 3.2392 3.1009 -3.9957 -4.7366 1.6085 1.914 -2.3879 -2.5306 -0.4424 -0.1657 7.528 -3.167 -4.802 -3.4843 -4.9289 -5.914 -5.748 -6.3468 -0.9367 -1.8494 2.0875 -0.7528 -1.2333 0.7615 0.4335 0.2426 1.0362 0.2657 1.143 -1.703 0.38 -0.5461 -1.2712 -1.1524 -0.3329 -1.2591 -0.297 0.0293 -2.1018 0.8166 2.0718 1.6594 2.5087 -0.309 1.3712 1.9693 -2.8015 -1.4328 1.0085 -0.6281 -1.63 -0.1753 -0.2454 -1.8933 1.2686 -1.6187 -2.3262 -3.0571 0.54 2.7112 1.9532 3.4838 -0.8924 0.7835 1.3988 -1.7907 -0.1084 -0.1715 -1.6163 0.4012 -0.0286 0.1881 0.6166 1.2299 1.3983 -0.8258 1.6586 0.5871 1.5988 -0.6252 -1.03 -0.3385 -1.2369 0.7695 0.5575 -1.7833 -0.7403 1.3334 -1.0728 0.5482 1.2258 1.9651 2.1957 -1.7807 2.6763 1.6524 2.5678 -1.418 -0.1244 -1.8837 -1.8276 -0.9083 1.7997 1.4009 -2.8141 -0.9294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000130AF00000011 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.3497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14779267497141296807 10554248 39 17274833462911611260 10763959 59 18342177804127598288 10906281 52 16081380652574647066 11135926 11 17060349495865927735 11273773 118 16588021290541870415 11475781 23 18410287013360692592 11724838 91 12319445598957660578 13690498 29 17559662027380857783 13878862 14 17632003226936541160 14118638 360 17967809462268331987 14251752 14 18202281394663993422 14251764 18 15719396169648998603 14849402 71 14780131764699160926 14856354 85 16226055521727896427 14931854 50 18200016354094499261 14950920 106 13912618143220790869 15183329 4 18272369745859075738 15274700 147 16322302680878501340 15475509 8 17168434770695240894 15510800 12 10951464017872886133 17349148 13 14836131000040400834 17780758 139 7925916998095614415 18927931 339 13182744779624280507 20281389 69 18040432187749015689 20511986 3 17489015055252997262 20567600 75 18410580599844666518 21033648 29 18340196496774021800 21054139 6 13830132775987432868 21095123 145 9007050259022212376 21279426 13 18272091595561501258 21709351 56 18343300413709099319 21756936 100 17822012008690604307 21859007 373 18411408502341682784 22393880 68 17846486067814537279 23081809 10 16588299531898687898 23198884 109 18060415807805828741 23522609 53 15792027670650429630 23559900 14 17203323472492127834 2838139 119 18273495654614647257 4015057 19 16988282092006391698 4098825 35 17917994962974838047 445580 125 17822012025205646441 484985 159 14692285214658605839 4938544 92 8141820404066448375 5283173 99 18272371962104561304 531348 171 18273495680400496303 6126387 218 18410567359214711450 6328613 192 17821730502952634046 6431902 208 11672060857156689717 7226269 152 18040436577221702205 7495541 125 9511456732275064538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.79 19.78 2.2 1.67 13.99 0.38 -0.09 9.12 -6.41 -3.35 0.02 -0.36 -0.09 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1021.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 17 541 223 537 16 532 534 291 463 432 195 508 77 78 147 218 364 425 67 527 505 23 178 475 516 165 148 73 32 81 114 101 294 167 43 122 95 477 333 9 246 264 262 200 362 242 12 536 169 436 116 345 26 236 293 184 480 424 6 403 127 351 530 525 240 120 546 272 107 28 211 380 13 71 47 30 267 85 355 5 139 337 205 36 233 542 63 325 19 538 38 239 14 370 533 153 69 268 15 24 334 510 68 152 35 27 40 456 320 61 117 118 395 386 154 31 500 70 402 87 417 22 42 483 247 157 51 292 305 1 3 100 186 41 295 4 21 18 144 245 149 2 8 431 76 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.37 10 -0.14 11 0.57 12 0.37 13 -0.15 14 -0.15 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.77 2 -0.36 20 0.41 21 0.37 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.57 31 0.15 32 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.84 6 -0.49 7 -0.62 8 0.29 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 6 8 11 19 rings 6 10 13 14 16 17 18 rings 6 7 20 22 23 24 25 rings 25 1 0 1 0 0 0 0 1 3