53702619 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 8 8 8 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 5 5 6 7 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 25 26 27 27 28 29 29 29 30 32 33 33 33 34 34 34 11 16 16 26 22 31 21 23 32 26 31 32 13 34 14 15 21 17 20 31 51 52 30 15 16 35 17 36 18 37 38 19 22 39 20 23 24 25 40 41 27 28 42 43 44 45 29 28 46 30 47 48 49 50 33 53 54 55 56 57 58 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 10 15 16 35 3 1 15 10 14 17 36 3 1 16 1 2 14 18 3 1 18 16 19 22 39 3 1 13 -1 9 30 28 50 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -1.2891 -3.0129 -0.6003 -3.1048 1.5499 -3.6991 -1.0155 1.2336 6.4131 -2.5422 -0.0855 -0.4087 5.0298 -1.785 -1.114 -1.7103 -0.3584 -0.708 0.7277 0.9958 -3.3745 -0.8799 1.7783 2.3124 -4.7162 -3.9078 3.085 3.3515 -5.2196 4.7159 -0.7025 1.2748 1.0393 6.7272 -1.9016 -0.7241 -0.9577 0.5608 -0.9185 -1.9009 -0.1942 2.5102 -5.3661 -4.6143 -5.1667 3.8918 -5.6164 -5.9328 -5.088 5.5025 -0.4365 -0.1545 0.1896 0.8095 1.9394 7.8054 6.2103 6.4508 0.1055 -0.662 -2.4911 3.6993 -2.008 0.7445 -4.753 -0.2142 1.7985 2.3193 0.8404 -3.5683 1.5742 1.2652 2.4546 -0.0705 2.2702 -1.0589 -0.6149 0.329 3.1523 -2.4948 -1.1134 0.7592 3.3204 -0.1527 -0.6816 0.2522 -0.8628 0.7021 -3.6971 -1.416 -2.4785 2.7509 1.1877 3.2339 2.6322 2.8668 -1.0673 -2.8527 -3.1826 1.4859 2.4896 3.3425 4.2626 -1.0751 -0.7061 -0.4567 -1.9289 0.2697 -4.3655 -2.6716 -3.0982 -2.0075 -3.0874 2.9305 3.6955 2.3678 -1.3825 0.0191 -1.2461 1.8941 2.2033 -1.6802 -1.355 3.6735 -1.1353 0.0977 -1.3485 -3.2299 -1.1646 0.7113 0.1181 -0.0099 -1.1674 0.6606 0.4186 -0.5945 0.8277 0.1372 1.2001 -0.8035 0.1683 -0.8748 0.9769 -0.0225 -0.7307 -0.2498 -1.895 3.4458 4.4779 -2.1401 1.7839 0.757 -2.0117 -1.16 1.7374 0.3137 0.6455 -1.5882 0.4558 -0.9205 0.4924 1.5912 0.2755 -1.4538 -0.9322 0.3956 -3.8566 -3.6304 4.1812 5.4378 4.5926 -2.1225 -1.944 -3.1273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03336FDB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.7485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.321 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18338516344881726549 11049842 53 17913479152238792354 11578080 2 13866278039587102901 12788726 201 18269824462561959047 13583140 156 16591681406063975441 13757389 114 18129952307216654975 13782708 43 16271920558020860468 13911987 19 18339631322391285127 15163728 17 18129115432475259404 19319366 153 17822281410013235402 20600515 1 16904048497527784189 20642791 35 18267575991305846745 23559900 14 17697867086695019991 3380486 145 17692821797181231553 34934 24 18114737230682817310 4258327 124 16010737155054679676 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.96 9.38 4.76 3.22 10.32 1.49 -2.88 -11.36 4.29 -1.82 0.99 1.36 3.7 -4.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.6 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 79 68 70 108 20 72 61 88 52 96 77 87 59 10 49 48 29 57 114 106 80 39 75 115 25 36 33 117 4 55 45 83 54 43 76 95 98 63 32 60 40 8 105 37 110 58 34 101 3 67 22 31 111 97 27 78 21 12 46 14 99 113 56 92 73 2 47 30 74 82 100 71 65 35 69 26 89 28 7 91 44 66 102 15 18 103 93 85 13 53 94 6 81 86 19 116 104 5 50 107 42 90 24 62 41 64 17 23 51 84 9 109 112 38 16 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.51 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.15 28 0.09 29 0.06 3 -0.43 30 0.3 31 0.78 32 0.66 33 0.06 34 0.28 35 0.1 36 0.1 4 -0.57 42 0.15 46 0.15 5 -0.23 50 0.06 51 0.37 52 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.22 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 12 donor 1 13 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 11 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 10 11 14 15 16 17 rings 34 4 0 4 1 0 1 0 1 6