70257954 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 8 8 8 8 8 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 2 3 3 4 4 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 15 15 15 17 18 18 18 19 19 19 7 14 13 16 18 17 19 16 7 10 12 9 9 11 13 20 11 21 22 23 24 25 15 16 17 26 27 28 29 30 31 32 33 34 35 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 14 1 16 17 4 29 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 -1.0988 3.9191 -2.6392 -1.1221 -3.5585 1.0033 0.2499 2.2491 0.8728 2.3796 3.0025 0.3534 2.8987 -1.9035 2.338 -2.8015 -1.9106 -3.445 -0.7871 0.2776 2.9787 4.0764 -0.0415 -0.4619 1.0678 3.1569 1.8843 1.6026 -2.5464 -3.2199 -3.2045 -4.5066 -0.099 -1.6766 -0.2804 -0.4781 1.6084 1.604 -2.2931 1.1175 -1.6275 -0.5083 0.5821 0.5964 -1.6418 -0.537 -2.819 1.7335 -0.3145 3.135 0.8658 -1.1749 2.7838 -2.6322 1.4635 -2.5077 -0.5651 -3.486 -2.5268 -3.3855 3.8588 3.2225 3.3592 -1.0606 3.2779 3.4689 2.5194 -3.4823 -2.9342 -1.8011 -1.0227 1.3116 -0.9872 1.1537 1.0705 -1.162 -0.8077 -0.0007 -0.227 -0.9356 -0.3551 -1.7841 0.6055 0.085 0.3884 0.1446 1.1098 -1.0765 2.4894 0.0475 -1.2051 -0.1894 -1.0123 -2.4541 -2.3917 0.4399 -0.6026 1.1648 1.9781 -2.0254 -0.2579 -1.061 2.4618 3.0531 2.9927 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04300D2200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.8243 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18120095232523019496 10608611 8 18411702067102465221 11221954 11 18411419531136996000 11640471 11 16055776251661645859 11725454 13 17898822718080070149 12507560 18 17900547770151333506 12633257 1 18187642548254482208 12716301 132 17750255662925607611 13134695 92 17767402379235814846 13294875 104 17755008710079699771 14817 1 11698574926634700011 16945 1 18057326076282365047 18186145 218 18060703879277514156 18219364 16 17701546335995566944 19049666 15 18263937548294017403 20511035 2 18336837463007839990 21524375 3 18341039826139294148 21639500 275 18059007276890342333 23493267 7 18187369848264948912 23526113 38 18122927333926853507 23558518 356 18334855035142597839 25 1 18196098745990866471 27216 239 18125715940148622528 2748010 2 18271256001015519324 474 4 18202282459673607537 495365 180 18058996290364128720 5895379 119 16473156140181620809 81228 2 17970933256375151259 84936 182 17539122857915427165 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 361.66 5.7 3.59 1.72 0.67 0.52 -0.58 4.89 -0.69 -0.08 -0.19 0.42 -1.33 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 747.924 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 22 120 47 136 113 57 70 79 61 44 98 129 99 24 117 39 46 119 103 59 27 108 111 38 114 112 78 8 131 130 76 68 74 31 109 133 29 93 126 43 96 69 81 83 26 49 71 125 7 85 63 118 60 40 106 100 101 35 95 91 115 25 45 121 134 104 102 30 84 87 97 73 14 75 65 116 105 16 55 122 127 51 86 50 36 123 13 62 107 4 132 41 94 72 58 77 80 21 124 52 90 28 34 128 82 135 32 64 67 53 42 89 48 66 23 54 56 18 9 11 2 110 19 37 6 88 15 10 20 3 17 5 12 92 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.16 10 -0.15 11 -0.15 12 0.14 13 0.42 14 0.09 15 0.06 16 0.71 17 -0.07 18 0.28 19 0.28 2 -0.57 20 0.15 21 0.15 22 0.15 29 0.15 3 -0.43 4 -0.36 5 -0.57 6 -0.14 7 0.08 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 19 0 0 0 1 1 0 0 1 7