5281226 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 59 8 8 8 8 6 6 6 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 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 29 29 29 27 29 27 28 59 28 7 8 14 9 10 16 12 30 15 31 13 32 19 33 17 21 23 13 34 35 36 37 38 17 39 40 41 42 43 20 22 24 20 44 45 46 47 48 49 50 51 25 52 26 53 27 54 28 55 56 57 58 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 8 14 7 30 12 2 1 6 10 16 9 32 13 2 1 8 5 31 15 39 17 2 1 10 6 33 19 44 20 2 1 11 21 23 17 43 15 2 1 12 7 34 13 35 9 2 1 18 22 24 20 19 45 1 1 23 11 52 25 54 27 2 1 24 18 53 26 55 28 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 59 8.0109 5.9162 -11.9691 -10.9789 3.2576 -2.3208 2.329 4.6818 -1.3673 -3.7392 7.6533 0.9046 0.0561 2.8628 5.4067 -1.9081 6.8309 -7.1764 -4.7251 -6.1091 9.133 -7.1159 7.079 -8.4933 7.7432 -9.656 7.1127 -10.9022 7.4836 2.6597 5.1644 -1.6887 -3.988 0.513 0.4679 2.5227 3.7084 2.0789 4.8883 -2.441 -2.1641 -0.8513 7.2755 -4.4982 -6.2718 9.7145 9.4535 9.3857 -6.1124 -7.47 -7.7402 6.0194 -8.4999 8.8106 -9.7355 7.0607 6.7281 8.3051 -12.8022 3.9987 3.0784 1.2662 -0.5403 -3.1062 -0.4623 -2.2127 -3.0366 -1.3402 -0.5934 -0.8131 -2.248 -1.3045 -4.3277 -1.9057 0.7348 -1.8844 0.8128 0.2506 0.039 -0.8743 2.0831 0.5069 0.3986 1.6732 1.0401 2.9813 0.485 5.3008 -1.3578 -3.9868 -2.1962 -1.4708 -3.0809 -0.4862 -5.1224 -4.7203 -4.1212 -0.988 0.7294 1.6602 0.8168 -2.8551 1.1283 -0.8602 -0.5161 -1.9026 -0.2783 2.3405 2.9339 1.9953 0.5805 -0.5226 1.7154 1.961 5.3323 5.5688 6.0197 0.909 -0.2963 -0.5695 -0.2409 -1.2012 -0.2595 0.4096 0.136 0.0316 0.029 0.0725 0.2926 -0.1337 0.3069 -1.0475 0.0145 1.2351 0.2828 0.338 0.4259 0.0434 0.5806 1.1495 0.0023 -0.1608 -0.0311 0.0331 -0.3294 -0.5416 -0.5719 0.7257 0.2522 -0.5659 -0.5238 -0.7093 0.8843 -0.3749 -1.6257 -1.7825 -0.2312 2.1936 0.7054 1.4846 0.5011 1.0182 -0.5524 -0.2755 0.7817 1.4639 1.4938 0.5566 2.0459 -0.207 -0.7423 0.1652 0.5989 -1.5807 0.1728 -0.5131 -0.6158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005095CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10168742 298 15410898457160787013 10533779 1 18270396226764659648 11135609 127 18411138043813343206 11374522 174 17898865797451778004 11578821 258 18339642214376677589 11828042 163 18339090398096586228 11828042 206 18335979754762440789 11966995 178 16917056776535962539 12144603 126 18131064918864331919 12888983 3 17896024486694510964 14142895 15 18413107264796457887 15145344 44 18272654532219551993 155225 6 18265338490408805228 15840311 113 18410014321607985398 16120349 18 18410011022529561698 16728433 110 18408605839186968865 17686467 74 18186806855973784465 20771845 171 17346043277555264214 21049683 271 17917987240396651049 21362267 2 18261661632872793581 21781055 127 13840262551546254637 21792934 111 17530967968607201894 444735 82 18411703149576486184 54583773 228 18342457084702951463 59520647 147 17755871063117274188 59521506 201 17486476377974876728 60124534 255 15265119596085587296 6057620 51 18059574629855629491 67123 10 18272086055608057907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.33 44.1 5.15 0.86 89.91 4.43 -0.03 31.96 5.53 -20.17 1.57 0.59 0.03 -2.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1134.728 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 118 13 36 31 9 14 93 35 37 96 109 16 105 53 39 10 33 83 50 69 18 100 38 5 15 21 25 30 95 103 92 22 81 46 57 115 85 49 32 28 101 6 110 114 8 29 11 77 23 45 119 42 34 89 27 99 2 40 4 62 113 88 94 82 73 7 59 51 79 78 17 111 41 44 87 72 61 19 90 66 3 117 52 116 91 102 75 71 48 54 65 76 70 20 68 67 107 58 64 104 43 108 86 84 98 63 24 26 60 12 47 106 74 55 80 56 112 97 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.43 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 0.71 28 0.71 29 0.28 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.14 52 0.15 53 0.15 54 0.15 55 0.15 59 0.5 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 14 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 29 0 0 0 9 9 0 0 1 1