54691661 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 16 16 16 8 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 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 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 16 17 17 19 19 19 20 20 20 21 21 23 23 24 24 25 25 26 27 27 28 28 30 30 31 31 32 11 13 13 19 16 20 14 46 18 22 10 18 33 15 22 39 29 11 12 14 13 29 17 16 23 24 18 34 22 35 36 21 37 38 27 28 25 40 26 41 26 42 43 30 44 31 45 32 47 32 48 49 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 46 47 48 49 -1.7146 1.1558 1.6121 -4.5838 -3.7721 3.8873 -2.0469 2.7061 1.6455 -1.6073 -2.4718 -0.3186 -0.239 -3.811 3.4156 3.0291 -4.2425 -3.3424 1.9947 0.2824 -1.0513 2.9829 4.5277 3.7548 5.2534 4.867 -1.7457 -1.5939 0.7663 -2.9829 -2.831 -3.5256 -1.3968 -5.2551 2.5598 1.2669 0.5339 0.2215 1.9057 4.9002 3.4713 6.1197 5.4321 -1.3355 -1.0633 -5.4655 -3.5244 -3.2536 -4.4891 2.7878 3.7034 -2.553 1.7215 0.0165 2.36 1.0998 0.35 2.22 1.7653 1.9485 2.3114 2.9013 1.4836 -0.5572 -1.8916 0.8384 0.6114 2.3356 -2.2575 -2.7362 1.6954 -0.0853 -2.7542 -0.9479 -2.2824 -1.9908 -3.9257 2.2609 -2.4349 -4.3699 -3.6244 0.9734 0.4565 2.7419 1.6237 -2.7561 -1.1853 -0.0537 0.9272 -3.7981 -0.5821 -2.9539 -1.0604 -4.5173 1.3432 -1.853 -5.2961 -3.9699 -1.5375 -1.3864 -1.0058 -1.3564 3.0194 -0.7935 1.9371 -1.0819 2.2621 0.8016 -0.2578 0.5722 -0.671 -0.2464 -0.2588 -0.1347 0.8502 2.0326 -2.2443 0.1915 -0.3122 -1.293 0.4384 0.6868 1.26 1.3842 -1.2649 0.1737 1.5057 -1.7318 -0.2931 -1.2459 2.7064 0.924 -3.0892 -2.6438 1.1346 0.4121 -1.5633 0.4036 0.7985 1.8037 2.0239 -1.649 0.9149 -1.1945 -2.472 0.0851 -1.6089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342874D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17474109181946438893 1100329 8 18410003312968359231 12156800 1 17544418255679300995 12422481 6 17902820477945184409 13583140 156 17677339290240395075 1361 2 18049432644279882533 14117953 113 18121500146422026261 20764821 26 18410007783934212582 20775530 9 18054510472133342607 21033648 29 17982148047376744672 22113638 7 18336264535528593044 3027735 51 17908142427861071019 392239 28 17845074191852256944 4403749 210 17613414668745638282 463206 1 18411695487175683397 469060 322 18262221253598201734 6287921 2 17483136855094099471 66674814 147 18193807437205607607 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.54 9.13 6.07 2.16 4.85 3.08 -0.84 3.13 -2.21 -2.34 2.17 -0.97 -1.02 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.599 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.6 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 1 100 143 119 32 38 78 70 124 150 117 123 36 3 21 95 137 61 28 68 73 66 12 45 63 134 6 74 52 43 26 37 55 49 29 104 82 57 122 133 110 87 96 112 77 5 121 39 42 127 16 102 13 105 27 2 136 139 65 118 58 126 18 147 101 46 81 75 90 17 125 60 71 11 108 69 99 35 131 83 53 103 141 59 115 106 62 25 54 4 10 80 109 47 56 88 33 138 85 89 30 23 97 24 86 111 41 94 142 92 20 67 130 22 72 135 84 91 140 9 120 93 50 116 113 107 129 132 44 98 76 31 144 48 149 64 14 40 19 51 145 8 128 146 34 148 151 7 15 79 114 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 0.12 16 0.1 17 -0.14 18 0.62 19 0.29 2 -0.29 20 0.37 21 -0.14 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.54 3 -0.33 30 -0.15 31 -0.15 32 -0.15 33 0.37 34 0.15 39 0.37 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 15 16 23 24 25 26 rings 6 21 27 28 30 31 32 rings 6 7 10 11 14 17 18 rings 32 0 0 0 0 0 0 0 1 27