495479 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 15 15 8 8 8 8 8 8 8 8 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 1 1 1 2 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 5 7 8 6 9 10 11 13 12 13 14 15 18 19 20 21 12 14 22 15 23 16 17 24 25 26 27 28 29 30 31 32 33 19 34 35 36 37 21 38 39 40 41 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 3 12 14 22 3 1 12 4 11 15 23 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 -4.0203 4.0204 -1.174 1.1738 -2.8641 2.8643 -4.6044 -5.1712 4.6044 5.1715 -0.6801 0.6803 -0.0002 -1.6383 1.6384 0.0597 -0.0605 -5.6227 -6.2643 5.6227 6.2645 -0.5981 0.5983 -1.207 -1.8172 1.2071 1.817 0.9508 -0.8324 0.109 0.8314 -0.1097 -0.9519 -6.3346 -5.1531 -6.8129 -6.9431 6.3345 5.1531 6.8131 6.9432 1.7577 1.7575 -1.5544 -1.5548 0.7106 0.7101 0.9406 1.2734 0.9412 1.2726 -0.2416 -0.2419 -2.3824 0.8044 0.8044 -3.2421 -3.2413 0.0337 0.7093 0.0341 0.7089 -0.1685 -0.1693 1.8047 0.625 1.8047 0.6257 -3.8783 -3.8698 -2.6118 -3.8693 -2.6105 -3.8772 -0.1436 -0.9189 0.004 1.5162 -0.1426 -0.9187 0.0032 1.516 -0.0759 0.0766 -0.046 0.0452 -0.5103 0.5104 1.2105 -1.1264 -1.2105 1.1265 -0.3342 0.3342 -0.0001 0.1988 -0.1983 -1.2562 1.2567 0.7853 -0.402 -0.786 0.4017 -1.4263 1.4264 0.0689 1.2674 -0.0679 -1.2672 -1.2606 -1.3513 -2.1516 1.3523 2.1517 1.2613 1.5965 0.5109 -1.033 -0.0992 -1.5975 -0.5122 1.0322 0.0993 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00078F7700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.4859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11646440 116 18201728365753282169 12516196 113 8286198344649306277 13004483 165 9295020015846811564 13533116 47 17846501379757647198 13631057 29 18129371761484075439 13673619 4 12613022861315905224 13685833 64 9871742512358378941 13740256 8 10231743505559985101 14251752 14 13110970799266827385 15183329 4 16056882420351839988 15849732 13 17894634764400304548 173720 79 18186799184302266202 17539 30 17769644627027065614 17980427 23 13551471424210922863 18222031 100 10737287960941932120 20197701 30 18411136939399989154 204376 136 18408885144287362217 20567600 254 18335415755691559261 20645477 70 18196082254250288919 21054139 6 18340759442896712439 21236236 1 18341048640019106887 21521239 73 17775564212994319062 22182313 1 18197243457802406575 22224240 67 18409167732029887377 23198884 109 16415481554093430281 23402539 116 18201714097897843644 23536379 177 15770061613796132396 23559900 14 18131351960435052080 25147074 1 18338495504688394243 3009799 131 9943529583453903337 314173 85 7925634422779159093 335352 9 18411983551554996198 3759504 43 18259986010820054667 38695281 34 18201719522489148015 474229 33 18409450301954200513 495365 180 17489861653599708522 5104073 3 18115877291851229001 5385378 56 18339086973287289355 559249 180 18410006659602600178 59755656 215 18410859824131491526 59755656 520 18412537730151575095 6669772 16 18272935986085111366 9971528 1 7925620082263055687 9996256 80 18341894121189290975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.91 14.66 2.9 1.08 0 3.49 0 -11.18 0 0 0 0 0.27 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 777.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 25 8 28 27 30 12 38 9 34 18 5 35 39 45 10 26 37 4 17 15 29 31 41 7 43 11 23 40 14 6 22 13 24 44 32 2 20 36 16 21 3 19 33 42 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 0.3 10 -0.38 11 0.28 12 0.28 13 0.56 14 0.28 15 0.28 18 0.28 19 0.28 2 0.3 20 0.28 21 0.28 3 -0.56 4 -0.56 5 -0.38 6 -0.38 7 -0.38 8 -0.38 9 -0.38 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 2012.05.21 6 1 3 acceptor 1 4 acceptor 3 13 16 17 hydrophobe 5 1 7 8 18 19 rings 5 2 9 10 20 21 rings 5 3 4 11 12 13 rings 21 2 0 2 0 0 0 0 1 1