24892374 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 16 16 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 21 22 22 23 23 24 24 26 28 28 28 29 29 29 23 27 25 27 14 26 17 28 18 29 20 21 13 21 35 20 25 39 11 25 27 15 16 20 14 30 31 22 18 32 17 33 19 19 34 23 24 36 37 38 26 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 4.7366 1.8113 2.3713 -4.1902 -6.3575 -1.3811 5.2765 4.8344 -0.4694 1.4434 2.7675 -2.8133 4.3279 2.8366 -3.9805 -2.8838 -4.1215 -5.2182 -5.2888 -1.4942 5.2684 1.7929 5.733 0.6104 0.831 1.0157 3.0884 -2.9582 -7.5885 4.8189 4.6001 -3.9412 -1.9604 -6.2198 4.846 1.8716 5.66 6.7831 -0.7013 -0.4097 0.491 -3.2021 -2.4495 -2.3145 -8.3893 -7.7808 -7.6336 -2.0811 -1.1115 2.8467 2.1194 -1.1573 -1.8298 0.9549 0.52 -1.0737 -2.168 -2.4158 -0.6455 1.8274 1.9115 -1.1911 0.4669 1.0335 -0.6246 0.4877 -1.2487 0.1933 1.2211 -1.2395 1.7674 -1.4957 2.7525 -1.9185 2.6266 -0.5283 2.5843 2.014 -2.061 0.898 0.973 -0.1872 0.4245 -1.7754 -1.2383 -0.6046 1.4856 3.4404 3.4816 1.8917 3.0035 -1.0811 -0.5949 0.5027 -1.6265 -1.7576 0.3471 -1.7686 0.9436 1.5921 -1.2241 1.0156 -0.4464 0.5476 0.23 0.1928 1.3672 1.2161 0.727 -0.6459 -0.9506 0.4224 -0.4163 0.518 -0.2586 1.7875 -0.373 1.2339 -0.4036 0.3636 -0.9453 -2.2789 0.5908 0.746 2.4111 1.3781 -1.0112 -0.6902 1.7444 2.5133 0.5777 -0.6802 -1.3168 1.4486 -0.2832 -2.9181 -2.9122 -1.4767 1.0929 -0.4854 0.9581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BD3D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.2166 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11497681 19 17916012655401154607 11595378 159 16370997473690777997 12166972 35 18187657868734941486 12236239 1 16128657466066462835 12403259 415 18335979788456767487 13402501 40 18410291419379849224 13533116 47 17632579383296894496 13617811 41 17530965800450349687 13782708 43 18409451418662086883 14170010 4 18202004343255632563 14251757 17 18338228263322479793 14464042 87 17417823824289257346 144659 39 16916227822310151983 14840074 17 17203609289453901548 15081414 286 18273212015211854912 15419008 47 18408327665885334749 15968369 153 17559660760017404065 16067690 210 16732703830918453300 17357779 13 17916584224720149482 17492 54 18268731531609745332 18608769 82 18187932819746272851 20554085 129 17458338642162372723 21033648 29 18335693940470106933 21279426 13 18269836428319726860 23559900 14 17968385627951705991 350125 39 18408889525481045217 4093350 32 16487262079812101388 46194498 28 18187929529358459308 484989 97 18338802191929663126 508706 21 18261663853011357575 5283173 99 18188772721664086748 59755656 215 18411416228734179625 70251023 43 17843700863370566598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.23 15.33 3.12 1.74 13.32 1.22 0.6 -2.46 0.41 -2.76 0.16 0.29 0.62 3.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.434 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 71 89 94 21 84 74 66 15 39 29 14 56 61 72 40 77 47 69 50 5 52 81 53 83 49 51 75 2 85 92 6 82 88 7 42 86 78 12 80 79 57 11 65 24 76 43 91 10 26 17 18 70 33 8 25 67 9 27 63 3 87 36 55 16 64 41 48 20 62 45 59 96 60 23 37 90 31 44 58 13 22 4 68 35 32 54 28 73 93 95 19 34 46 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.29 10 -0.34 11 -0.34 12 0.09 13 0.48 14 -0.04 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.08 20 0.54 21 0.57 22 -0.15 23 0.29 24 -0.15 25 0.44 26 -0.01 27 0.43 28 0.28 29 0.28 3 -0.28 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 10 11 25 27 rings 5 3 14 22 24 26 rings 6 12 15 16 17 18 19 rings 29 0 0 0 0 0 0 0 1 6