4513240 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 16 16 8 8 8 8 7 7 7 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 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 20 20 20 21 22 23 23 24 24 25 15 17 19 18 20 18 22 25 21 17 19 34 9 19 35 21 39 11 12 26 27 13 28 29 14 30 31 15 16 15 32 33 17 18 36 37 38 22 23 24 40 25 41 42 1 1 2 1 1 2 1 1 2 1 1 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 2 1 1 2 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 1.0056 -1.536 2.5406 4.6452 -5.4139 -2.6079 0.6482 -1.3897 -2.7626 4.7663 4.6632 4.1996 3.3201 2.7109 2.4546 2.7711 1.5182 3.4162 -0.7479 3.1152 -3.3087 -4.7768 -5.5982 -6.8997 -6.7338 4.2142 5.8141 5.4306 4.8685 4.33 4.7701 2.1137 2.4067 1.0685 -0.8941 2.3004 3.6886 3.7489 -3.3141 -5.3303 -7.8409 -7.4172 1.0138 -3.0438 -2.7054 -1.8965 -0.2601 1.2723 -1.5799 -0.3825 -0.306 2.672 1.1601 3.4842 0.779 3.1832 1.7104 -0.5371 -0.552 -1.7351 -1.5797 -3.9233 0.5657 0.5711 1.2888 0.8719 -0.0711 2.9292 2.9429 0.8632 0.6278 4.5559 3.2467 3.6843 3.5905 -2.506 0.4806 -4.5849 -4.4129 -3.7203 -0.8973 2.0214 1.2156 -0.6683 -1.0893 -1.2475 0.8659 0.4508 -0.4299 1.05 -0.8684 -0.7256 -0.6101 0.8092 0.5537 -0.3646 0.0123 -0.6005 -0.5294 -0.0479 -0.6221 0.4287 -0.9542 1.3532 0.3228 0.4017 1.1882 0.8203 -0.1672 1.7223 0.9812 -0.1718 1.4893 -0.1766 -1.2719 0.1715 -1.5713 -0.8442 -0.5397 1.6584 0.5605 2.2215 -1.2234 1.9357 1.2244 -0.7531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044DDD800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.353 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17976537218245364274 10439779 11 17549826586036780161 114674 6 17822010865744156698 12107183 9 18341608179526031954 12166972 35 18058734585063820682 12553582 1 18192131721704273150 12616971 3 18272086072650166863 12788726 201 17346329184605603097 13140716 1 18335698394942406878 13533116 47 18260834752577291683 13540713 5 18198608003556914614 13583140 156 18188221969518201275 13785724 45 17909273476996683398 13878862 14 18265030506150295333 13911852 28 17827915122763270475 14341114 328 17846783997063848293 14739800 52 17774147024469482912 14790565 3 18045222897947074556 14849402 71 18407762530357555192 15142526 21 18122621918934232592 15475509 35 16805593716956622170 15475509 8 17986689086450507094 20157964 124 18408603673753409281 20511986 3 18201988963262971781 20715895 44 18054228731365077297 21033648 144 18334851749571880999 21344244 78 18268976623301482912 21421861 104 18261943094937279792 21859007 373 17386834033838038229 23558518 356 17619907696080167797 23598288 3 17915453003223097999 23845131 108 18116432724926352546 245318 6 18118419559792082821 25147074 1 18201142351967587919 283562 15 17617368923921699422 3004659 81 18131076995599912521 3178227 256 18187359935971027568 34797466 226 13973675144965883665 3680242 22 18343029856887707313 38570 142 18265633133254105604 4073 2 18189059844928863195 4340502 62 17968098655189698075 474 4 18336263552234490848 5104073 3 18335414720415056867 513532 50 17917726698901007228 67856867 119 18411982434430949729 86090 222 16661786366372489075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.77 14.81 4.09 1.17 25.5 1.78 0.04 -7.59 4.71 -6.9 0.5 0.1 0.4 -2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1012.407 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 10 116 64 11 23 66 31 95 89 67 127 121 117 75 101 97 28 60 63 15 99 71 73 58 20 29 126 61 41 57 92 25 68 129 52 115 130 26 91 88 36 102 6 50 17 72 110 65 81 124 112 48 49 125 90 134 87 80 55 38 9 22 46 100 122 37 105 82 78 98 39 123 47 107 13 30 33 113 131 77 120 108 84 86 74 132 114 106 104 118 51 79 103 85 40 34 70 56 45 96 133 42 54 24 21 2 111 76 19 14 93 119 43 69 18 83 32 44 109 94 35 27 62 8 59 53 7 12 5 16 4 128 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 3 -0.43 34 0.37 35 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.43 9 -0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 5 5 22 23 24 25 rings 6 10 11 12 13 14 15 rings 25 0 0 0 0 0 0 0 1 14