53316318 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 9 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 3 4 4 4 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 18 26 22 27 5 9 13 10 9 16 8 9 10 11 12 14 15 17 16 28 19 20 29 30 31 18 32 33 21 34 22 23 35 24 36 22 37 25 38 25 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 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 7.7857 -4.9824 -6.209 2.2668 1.5974 1.8489 0.1593 -0.8876 1.4568 0.3159 -2.2584 -0.5422 3.6599 -0.7328 -2.9697 0.8028 -2.8742 -4.2972 4.3782 4.3353 -4.2016 -4.9131 5.7719 5.729 6.4473 -4.9233 -6.7638 -1.3013 -1.4017 -0.3058 -1.3261 -2.4981 1.0862 -2.3328 3.909 3.804 -4.6145 6.3328 6.2554 -5.3412 -3.8907 -5.5184 -6.8008 -6.2464 -7.799 -0.4153 -0.7819 -0.4067 -0.3592 -1.4569 1.9052 0.2471 1.1412 0.6908 -1.0827 0.7404 2.4183 -0.3732 -2.0504 0.1641 2.734 0.9297 -0.2226 0.8039 -1.5644 0.5427 -0.0334 0.7897 -1.5785 -0.4015 -2.2016 -0.1787 3.1638 -2.242 -3.0131 -1.6791 0.013 3.7254 1.377 1.7449 -2.496 0.7197 1.7029 -2.5052 -2.6841 -2.5301 -2.4944 0.8892 -0.7621 -0.5346 0.033 1.8984 -0.5672 -0.1862 -0.5825 0.5545 -0.0711 0.1857 0.1313 -0.51 -0.0055 0.6277 -0.1294 -0.8801 1.0469 0.7887 -1.2426 0.8623 -0.3395 0.1364 -1.4273 -0.3749 -0.2838 0.192 -0.0181 2.023 -1.8614 0.8461 -0.0355 -1.1823 -1.7212 2.0158 1.1322 -2.0731 -0.6063 0.3147 -2.4144 -0.46 0.4007 1.1338 2.1785 2.8923 -2.1021 -2.6307 -1.8353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8ADE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.3994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334568080420971168 10675989 125 17039786167584725245 1100329 8 18272086157937764518 11315181 36 17530971275774314781 11578080 2 13480573909608628740 11796584 16 17603302648323643019 11963148 33 18272640251685570566 12166972 35 18186525397765850668 12236239 1 17132112468369523701 12516196 113 18202558475704693392 13140716 1 18129662040452282394 13862211 1 18272930505695544414 13911987 19 18411144648934857908 14068700 675 17704065210045956169 14849402 71 16271353240681824304 14856354 85 15554445231963546765 15131766 46 13540739194877154986 15324884 4 17972017383673114133 15927050 60 17554318503864489628 17492 89 17983014445544620526 1813 80 17846791688601747988 18222031 100 18273205396134137936 18681886 176 17631718457276360535 19489759 90 16660365865651613877 20028762 73 17561075929965614167 21033648 29 18335966623681034853 21236236 1 18271527481266365033 21267235 1 18341339903748108806 21623969 137 18413114952508349310 21641784 216 18263661601399984964 21682296 61 18127416657346793486 21792961 116 18261108535441537950 23402539 116 18060133202741172284 23522609 53 17987263138203987072 23559900 14 17821725070278213445 23569943 247 16915400792272363062 249057 3 16515405175400113055 283562 15 18200031720627271264 314194 84 18272651242405626826 3178227 256 18341339963329245835 335352 9 18272081717326553549 34797466 226 16878235220082348700 5104073 3 18127129680980453722 57527295 17 18192407725208465125 6009941 240 17530966886391779899 7495541 125 18261402194755391432 9849439 229 13970634879494061107 9862886 166 17894917338281955426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.69 16.73 2.13 1.34 8.3 0.43 0.18 -5.87 -1.68 0.37 0.64 -2.95 -0.34 1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.1 Conformer RMSD 7 2011.06.29 0.8 Diverse Conformer ID List 6 2011.06.29 1 5 4 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 10 0.11 12 -0.15 13 -0.02 14 0.18 15 -0.15 16 0.16 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.19 26 0.28 27 0.28 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 5 -0.71 6 -0.57 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 6 9 cation 5 4 5 7 9 10 rings 6 11 15 17 18 21 22 rings 6 13 19 20 23 24 25 rings 6 6 7 8 9 12 16 rings 27 0 0 0 0 0 0 0 1 1