847733 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 8 8 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 4 8 3 24 4 5 18 7 19 6 20 21 8 9 11 12 10 13 22 14 23 15 25 16 26 14 27 28 17 29 17 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 3 2 5 4 18 2 1 4 1 3 7 19 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 0.3779 -0.8426 -0.0195 -0.4333 1.4324 2.2922 -1.8752 1.7262 3.6865 2.5417 -2.8949 -2.1747 4.4998 3.9271 -4.2203 -3.5001 -4.5229 -0.1317 -0.3318 1.4993 1.7977 4.1464 2.1034 -0.5435 -2.6727 -1.3993 5.5792 4.5594 -5.0168 -3.7363 -5.555 0.8196 -2.6362 -1.4989 -0.3509 -1.8776 -0.6578 0.0659 0.6004 -0.7749 1.7296 -0.5451 1.0586 0.3516 1.604 -0.1617 1.4418 0.8316 -1.1962 -0.6547 -2.4658 -2.5217 -1.7462 2.7105 -3.343 -1.3197 1.5395 0.252 2.482 -0.6368 2.2127 1.1294 -0.2413 0.2627 0.5001 -0.4312 0.2203 0.0854 -0.2079 -0.147 0.1634 -0.2611 -0.9345 0.7228 0.0377 -0.1704 -0.7292 0.928 0.2021 1.5494 -1.4832 -0.7041 1.0297 0.3279 -0.4261 0.8599 -1.6634 1.3125 0.1045 -0.2643 -1.2945 1.6557 0.3626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000CEF7500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.7878 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18408885122849396996 10980938 120 18335699403953370018 11471102 20 18335699429891939972 11543360 7 16773510079068752516 12236239 1 18201717332572427405 12346645 44 18411982434103863075 12390115 104 17975149935208090396 12644460 14 17968090881256921762 13140716 1 18261953054908436410 13380535 76 18410856581420957982 13583140 156 16660638600449148105 14251717 144 18408881811023514390 14897335 6 18410009970320576950 15196674 1 18410293626866243942 15309172 13 18259985963733500883 15342168 16 18187655738099074109 15442244 35 18125160429136294042 15536298 74 18272370828407118750 15775835 57 18343586222297528425 15848702 151 18058451993659506670 16945 1 18334009463393095390 18186145 218 18410011013913143188 19422 9 18202280273434825743 19784866 240 15553620491543506238 200 152 18343012303350853277 20279233 1 16732704930751021913 20300324 65 17846777442653558701 204376 136 18259989292138047931 20510252 161 18050290572091203786 20645477 70 18262230023831794935 21033648 29 17458610225085628100 21267235 1 18341339928468340895 21501502 16 18263080092939563518 21524375 3 18412262843633480150 22854114 111 18335704918406632389 22854114 59 18187365419636734581 231179 274 17749380451680194028 23184049 59 18186240632237250012 23402539 116 18201712968258056788 23402655 69 18343299262431244660 23557571 272 16271927108020046345 23558518 356 17610059340818645816 23559900 14 18271524299639447912 25 1 18408603660673315614 2748010 2 18191595353028613950 335352 9 18408603635304614246 4340502 62 18114195099316497457 474 4 18408042922301108057 4990 188 17917718989349885652 5104073 3 18335135444867244858 57096353 35 18201429307638747925 6333272 397 18408605872291303403 633830 44 18341618083440431447 69090 78 18409163333308279206 7364860 26 18199190585663206382 77492 1 18130499748079917607 8272917 22 18267589009488442271 9709674 26 18343589568029826414 9981440 41 17406253908365346912 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 338.11 8.76 1.98 0.82 1.1 0.65 0 -3.27 -0.24 -0.58 0.27 0.51 -0.04 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 741.017 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.68 22 0.15 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.28 30 0.15 31 0.15 4 0.42 5 0.14 6 -0.14 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 2 donor 6 1 3 4 5 6 8 rings 6 6 8 9 10 13 14 rings 6 7 11 12 15 16 17 rings 17 2 2 0 0 0 0 0 1 1