51900028 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 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 8 8 8 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 20 21 21 22 22 22 23 23 23 24 24 24 26 26 26 27 27 27 28 29 30 30 31 31 32 16 18 19 23 19 21 25 20 25 29 32 28 18 20 41 24 28 52 12 13 33 34 14 35 36 15 37 38 16 17 16 39 40 18 19 21 22 42 43 44 45 27 46 47 25 26 48 49 50 51 53 54 55 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 21 4 22 20 42 2 1 24 10 26 25 48 2 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 47 48 49 50 51 52 53 54 55 56 57 58 -2.5734 -0.8799 -2.111 2.4511 -0.1653 3.6711 2.7793 1.937 -0.3842 3.5967 -5.8591 -4.723 -6.3202 -3.6794 -5.183 -3.9147 -2.3637 -1.6559 -1.8051 0.2975 1.7173 2.4301 -0.2522 4.1424 3.413 5.6286 0.7254 2.5231 2.0959 1.0922 1.1636 2.2058 -6.7021 -5.5184 -5.1348 -4.2905 -7.1608 -6.687 -5.0199 -5.4751 0.1401 1.6119 1.8832 3.4392 2.5434 0.2779 -1.0169 3.9903 6.1667 6.0665 5.8072 3.9848 1.4845 0.2108 1.224 0.3938 0.5342 2.6423 -0.8251 -1.3667 0.4575 -1.2648 -1.9327 -2.7581 3.1992 1.0654 -1.3827 0.8375 1.2462 0.553 0.4114 0.0072 0.1901 -0.1721 -0.4137 -0.8868 -0.3726 -1.8654 -2.3358 -2.8189 -1.4304 -0.4004 -1.6082 -0.4847 -2.5862 1.4762 2.7586 3.6396 4.689 4.3744 1.425 2.2275 -0.2742 1.276 0.9061 -0.5594 1.1136 -0.5907 -1.4006 -3.1706 -3.6349 -3.1722 -2.0044 -0.4915 -1.5804 -0.4263 0.3698 -1.4009 -0.4889 1.2316 -2.4567 -3.5291 -2.6651 3.5418 5.5649 4.8566 1.9763 -2.0823 -2.7574 0.9055 2.9179 -0.346 1.0198 -1.6834 0.6348 -0.0793 -0.3505 -1.1188 0.8533 -0.194 1.8633 1.156 -0.5524 0.5316 -1.881 1.7828 1.4778 2.732 -3.3674 -0.5739 -0.0048 -0.2626 -3.382 -0.6853 -0.069 -0.3987 0.5483 1.3893 -1.0274 0.004 -1.71 -1.8177 1.3528 0.4954 2.4325 2.5747 -0.2369 0.7721 3.215 2.4952 3.4565 -3.5601 -4.1373 -1.6596 -0.6867 -0.6728 0.8189 0.7734 -2.6034 -3.1699 -4.3519 -1.2177 0.6104 2.2517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317EE7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.0722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17530972384282084894 11646440 116 18335140865337472768 12128747 34 17896031041209814237 12156800 1 16679557622482666158 12522641 24 18334586759085879993 12769317 202 17967529056099693787 12788726 201 18264210206483461456 13402501 40 17676211268598232162 13583140 156 18336270136741069983 13617811 41 16773800278131883521 14040221 15 18122597674677011381 14279260 333 18190738632214242630 150020 26 16373498858222719368 15444296 8 17405715778706337958 21033648 29 17458054981052413821 21792965 20 14855774737765176867 21860390 5 18341066171769193022 22122407 14 18339938017701580497 23559900 14 16298678196566148199 25223398 141 17202755016723247695 340366 18 17989207079045214630 3524813 1 17458348541692698306 4409770 3 15177607052033568215 57527306 92 18343302531207143472 9981440 41 17335044046482491560 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.35 10.54 4.55 3.05 10.52 6.3 1.45 1.36 -1.72 -6.35 -1.46 0.55 -2.85 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1275.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 34 52 62 17 20 11 25 44 8 50 48 65 2 4 42 31 67 54 59 57 30 14 27 56 39 21 66 49 9 45 29 41 46 60 51 37 55 68 64 23 12 40 22 38 7 32 47 53 10 28 35 24 5 3 26 33 18 15 6 19 63 16 58 36 43 13 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.73 12 0.18 14 -0.18 15 0.18 16 -0.14 17 -0.09 18 0.1 19 0.81 2 -0.43 20 0.57 21 0.34 23 0.28 24 0.36 25 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 41 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 14 16 17 18 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings 32 2 2 0 0 0 0 0 1 14