51645336 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 16 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 11 17 13 7 9 13 5 16 18 6 19 8 12 24 11 14 10 25 26 11 27 28 15 29 30 16 17 31 34 35 36 32 33 37 19 20 21 22 38 23 39 23 40 41 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 3 12 8 24 2 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 -5.6126 0.4587 -1.3719 2.209 2.6043 3.8585 -2.3525 -3.7134 -1.8462 -3.0215 -4.0062 -2.3824 -0.0385 -4.8552 -1.0184 0.8275 -5.9534 3.1964 4.2458 3.2702 5.4579 4.4847 5.5594 -2.0149 -1.0882 -2.1691 -2.6571 -3.4803 -2.7229 -3.0996 -4.8713 0.9531 0.448 -0.6163 -1.0977 -0.299 -6.938 2.4367 6.2972 4.594 6.4896 -1.3688 0.4332 0.0508 -1.0838 -2.2118 -2.0317 0.9434 0.2897 -0.6483 -1.5764 -0.8464 2.3179 -0.105 0.7253 2.9769 -0.9792 -0.0821 -0.1415 -0.7713 1.1549 -0.0884 1.8254 1.217 1.0606 -1.224 0.1296 -2.4527 -1.9277 2.2453 2.9677 1.5904 -0.5532 -2.0047 3.0162 4.0077 2.4682 0.0216 1.6259 -0.5523 2.8398 1.7654 -0.1358 1.0926 -0.2922 -0.2072 0.4058 0.8056 0.3922 0.4018 -1.5029 -1.1807 -0.3287 -0.2809 0.0999 1.1452 -0.2454 -0.773 0.9405 -0.2216 0.4335 -0.7267 0.6102 -0.5439 0.1117 1.43 -2.0318 -2.2067 -0.6306 -2.1115 -1.3208 0.2358 1.7959 -1.7727 -0.8135 0.7718 -0.6076 -0.8934 1.3741 -1.2347 1.1178 -0.9196 0.2374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03140B9800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.3969 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18187081780207496850 10595046 47 18410293626892656825 11045515 52 17967808362587723813 12107183 9 17761773957769989546 12166972 35 17313106371478397132 12236239 1 18272371983616164718 12403814 3 18341331115633286373 12516196 113 18335424586692829107 12555020 224 9151174238226606497 12616971 3 18341606014930768366 12788726 201 17346326955279842355 128620 24 18186800279165433887 13167823 11 18410290272729264714 13533116 47 17968096382952012706 14251764 18 18131355228867981227 14341114 176 18335423439509461910 14341114 328 18413389851678899366 14787075 74 18335422391305268425 14840074 17 18341337776837464565 14848160 23 16660644072395595787 14849402 71 18337388362037870160 15099037 51 9727638293090712237 15927050 60 17332812050393729692 1601671 61 17418379099004199206 17349148 13 17749108898384048028 17492 89 18265612078997580330 17844677 252 18337676291521536846 1813 80 17968106300110152943 19050596 39 18411136939547727782 19377110 9 18409720773050729842 200 152 17821727226219673799 21033648 29 16733529628601257108 21065198 48 18410856525327647442 21267235 1 18410016503482870342 21652331 79 18411138030459040396 22950370 63 18411699911302968259 23402539 116 18333728018275310645 23557571 272 18130235873568372132 23559900 14 17700706059809002182 26918003 58 17749112205508749107 312423 11 18261963929438523590 34797466 226 16343429521668970080 4325135 7 18411138047506676876 4340502 62 17967254217032279530 474 4 18114183090187257628 5104073 3 18337948966194771760 5283173 99 17895463718932381821 542803 24 18060138747448836790 5758199 1 18338233882099727296 7495541 125 18202559600912012560 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.39 13.96 2.29 1.06 1.49 0.92 -0.08 -0.96 2.91 0.37 -0.21 -0.5 -0.13 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 968.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 67 18 47 43 69 48 81 45 82 8 6 27 68 37 77 49 78 73 9 20 5 35 30 31 12 50 83 19 15 56 46 28 51 55 63 72 75 36 64 76 17 33 58 80 44 66 13 57 61 74 39 21 65 70 54 41 25 22 40 7 1 60 59 32 4 23 14 3 53 24 52 26 79 34 10 71 16 29 62 11 38 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 0.18 11 -0.14 13 0.57 14 -0.15 16 0.32 17 -0.11 18 -0.15 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 31 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 41 0.15 5 -0.42 6 -0.23 7 0.48 8 -0.18 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 2 acceptor 5 1 8 11 14 17 rings 5 4 5 6 18 19 rings 6 18 19 20 21 22 23 rings 6 3 7 8 9 10 11 rings 23 1 1 0 0 0 0 0 1 1