440936 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 8 8 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 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 11 12 8 27 9 28 12 14 10 29 13 30 19 35 9 10 20 11 21 12 22 13 23 24 25 26 15 16 17 31 18 32 19 33 19 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 2 9 10 20 1 1 9 3 8 11 21 1 1 10 5 12 8 22 2 1 11 1 9 13 23 1 1 12 1 4 10 24 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 0.7023 4.3168 4.1704 -0.468 1.8524 0.4 -5.4549 3.1579 3.1156 1.9095 1.775 0.6361 1.6637 -1.7058 -2.1936 -2.4679 -3.4556 -3.73 -4.2238 3.2778 3.2866 1.9624 1.641 0.5082 1.7298 2.4391 5.0897 4.0231 1.8067 -0.2806 -1.618 -2.0868 -3.8366 -4.3183 -5.8445 0.5715 -1.3783 1.3938 -1.4451 -2.8044 3.2697 0.76 -0.7823 0.6856 -1.5301 1.3214 -0.7605 2.752 -0.8981 -0.7475 -0.4959 -0.1894 0.0622 0.2154 -0.8738 0.7571 -1.7196 1.344 -0.7402 2.7893 3.3973 -0.8732 1.3422 -2.6576 2.6844 -1.0733 -0.6126 -0.0761 0.374 0.9819 -0.3545 -0.3177 0.4882 -0.4414 0.4398 0.0745 0.3643 0.2673 -0.1577 -0.2009 0.2181 0.1496 -0.2994 -0.2414 1.053 -1.3341 1.257 -1.1302 0.1654 1.3538 -1.2389 -1.2795 1.3083 1.2399 -1.3918 0.1232 -0.0122 1.448 1.4001 -0.2999 1.9144 -2.3447 2.2683 -1.989 -0.4989 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BA6800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.3366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.035 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17748826328259411147 104564 63 18196938768732838340 10688039 33 17968097473905614133 10980938 120 18409725175313157990 11471102 20 18410009944461076486 11640471 11 17846506971235302457 116883 192 18198064681782883604 12236239 1 17775283855199676063 12507557 5 18411419540053673131 12633257 1 17895182355112650089 13134695 92 18409726240470153412 13140716 1 18192990645789303664 14790565 3 18120099639561346868 14866123 147 16099929061047529939 15081414 286 18412267250766207300 15653759 3 17240199949968047271 1601671 61 18335140951226775460 1813 80 17770515139905162022 18186145 218 18341055202412468198 18219364 16 18189047749915874389 18785283 64 17970358215724995909 19049666 15 17678166110305048903 20645476 183 17917142901360869191 20645477 70 18341611495071875766 20671657 1 18268992149413058909 20681677 76 18261675999416390291 21041028 32 18192707843477599353 21639500 275 18339068410586205517 22289505 5 18263353712120409885 22854114 111 18410576210129250279 23175994 123 18334864865895645687 23184049 59 18413390938247408151 23598291 2 18059562620583374239 25 1 18334574680799118114 3472631 163 15769782338448949977 4409770 3 15248525522277054927 474 4 18339640156516604393 5104073 3 18410570725329757835 602551 16 16081662170026076035 74978 22 18341049739034687191 77492 1 17775564234669764295 7832392 63 18342172327722191734 8272917 22 18270403785036350431 84936 182 17771057486557404032 9971528 1 18273211993715457804 9981440 41 17264105750680535536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.93 8.65 2.53 0.98 4.99 1.36 0.04 0.65 -0.59 -2.67 -0.06 0.93 -0.1 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 733.544 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 75 53 13 41 80 3 71 61 15 45 9 25 72 78 44 58 69 54 18 73 40 59 50 19 7 22 60 8 38 77 24 68 43 49 65 30 42 52 76 12 70 51 74 14 34 48 31 11 6 29 10 55 28 79 2 66 67 56 57 21 46 16 63 35 33 47 37 23 64 4 17 32 62 26 5 20 39 27 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.36 5 -0.68 6 -0.68 7 -0.53 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings 19 5 5 0 0 0 0 0 1 2