4453580 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 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 19 19 20 20 21 22 23 24 24 27 27 28 28 29 16 25 24 29 23 25 26 10 23 38 8 26 44 22 12 13 17 14 15 16 18 22 14 30 15 31 32 33 19 34 35 36 20 37 21 39 21 40 41 42 26 25 27 28 43 29 45 46 1 1 1 1 2 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 8 -1 7 22 11 42 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 3.6994 2.7793 -3.4977 3.5031 -1.5154 -3.1505 -0.4917 0.7641 -6.5836 -4.3104 3.1057 -6.4428 -5.5804 -5.2986 -4.4361 4.0539 -7.8074 3.4722 5.4021 4.8204 5.7853 1.6761 -2.8631 3.0572 3.43 -1.5365 2.9437 2.5541 2.4676 -7.2175 -5.6777 -5.2555 -3.6604 -7.6589 -8.0454 -8.6784 2.7442 -2.4629 6.1596 5.1192 6.8349 1.4089 3.111 -0.6222 2.3603 2.2112 0.6278 3.7947 -2.5697 1.2399 -3.8361 -0.982 -1.7933 -2.2291 1.4093 -0.1742 -1.6146 0.3558 1.6657 -0.4414 0.8686 -0.6247 2.2612 -2.8866 -0.9137 -3.1754 -2.189 -1.3305 -2.0531 2.8581 1.5379 -2.6679 3.2998 4.6549 4.9075 0.1483 2.4846 -1.238 1.0771 3.1058 2.6502 1.6884 -3.6751 -0.732 -0.1504 -4.1684 -2.4138 -0.3116 2.7484 -0.8336 5.3593 5.7806 0.6564 -0.791 1.3918 -1.5746 -0.1958 -0.332 0.3256 0.0799 -0.2385 -0.3002 0.0466 0.6649 -1.1728 0.6339 -1.204 0.2524 -0.2054 -0.366 0.0406 -0.5778 -0.3746 0.2632 0.4874 0.1261 -0.3862 0.1576 1.3951 1.2733 -0.076 1.3985 -1.8807 1.363 -1.9355 0.4747 -1.2013 0.1308 -0.5328 -1.0395 0.1972 -0.9012 -0.5396 0.5973 2.3092 0.6308 2.0693 -0.6583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0043F4CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.5453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18409448059643804739 11070050 100 16515396365767944755 11456790 92 18116153268736667515 12925494 130 18336262448833895905 13878862 14 18263344989052361957 13944108 23 18335708256351180564 14556957 393 16988566763113828577 15320295 198 18189055305343844165 15347590 135 11819289879258108734 15419008 47 18042125358114446821 15483637 11 17833831564825454132 16087824 20 18267305335572898028 16988056 13 18412822487121674424 16990350 14 17905045099485699912 17868525 174 18409726266656688602 18335252 114 18339071572030425079 20715895 44 18412821391218958739 21033648 29 18409158918108753835 21133410 127 17898565642539249157 21315764 268 18335984255070092815 21857420 4 18268724831323439078 22122407 14 18341343197729841889 23559900 14 18413103957191689722 2838139 119 18410570687492651023 3103668 31 17904204733241017364 4066623 53 17911254827821796742 4760202 170 18122047725500235733 53794403 172 18335701692907591221 58902169 19 17916572164715928695 6086070 43 18271255988151976294 9961470 85 18410005581312990993 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.52 17.95 6.25 1.06 28.32 6.42 0 2.94 1.92 -7.97 -0.89 0.21 0.52 2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 57 106 74 33 3 86 59 114 69 6 117 10 81 132 56 80 64 5 46 15 61 73 118 108 53 115 50 4 60 12 120 30 40 7 44 104 136 124 45 47 75 23 133 66 36 70 43 39 9 140 2 95 52 17 127 144 24 116 16 37 129 137 51 76 84 14 55 138 85 87 8 11 90 18 141 135 126 123 20 134 103 72 28 29 143 67 32 122 65 100 142 89 83 96 62 125 78 19 22 121 110 131 27 63 38 48 94 21 128 68 97 105 79 25 88 130 113 102 82 93 101 13 42 112 58 26 92 77 31 35 98 99 107 49 41 119 109 139 111 54 34 71 91 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.23 10 0.12 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.14 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.3 23 0.63 24 0.05 25 0.81 26 0.63 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.06 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.57 6 -0.55 7 -0.37 8 -0.51 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 2 24 27 28 29 rings 6 11 16 18 19 20 21 rings 6 9 10 12 13 14 15 rings 29 0 0 0 1 0 1 0 1 4