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40 90 42 91 42 92 93 94 95 96 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 1 1 1 1 1 1 3 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 5 1 4 8 45 1 1 11 2 9 15 50 1 1 19 7 65 23 74 24 2 1 24 23 26 27 78 30 2 1 28 25 29 31 83 33 2 1 30 27 82 32 84 34 2 1 33 31 85 35 86 37 2 1 34 32 36 38 90 40 2 1 37 35 41 39 91 42 2 1 40 38 92 42 96 39 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 15.2901 -15.3111 12.7398 13.885 14.2421 -12.3895 11.5911 13.0295 -13.8522 11.7274 -13.9382 12.2673 13.3101 -11.5567 -13.2857 -11.9764 -12.4441 -11.738 10.3632 10.6456 -11.2133 -10.2854 9.1408 7.8643 -9.2192 7.9138 6.6559 -7.9552 -7.9658 5.3393 -6.7907 4.2058 -5.4537 2.8327 -4.3448 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1.0706 3.0131 -0.6478 2.6871 3.0617 3.0947 -0.5719 -3.5063 -3.3195 -3.7132 2.1356 0.0606 -0.6741 -2.6153 0.2347 2.5678 2.6603 2.9798 -1.0107 0.6266 1.3105 -3.3914 -3.0271 -2.9808 -1.6506 -0.3092 0.2293 -0.6017 -1.0007 0.1186 1.1398 0.1184 0.4762 0.977 0.5784 0.3521 -1.9161 0.3288 -0.1229 -1.0272 -1.1046 1.4512 2.3411 0.293 1.2438 -2.3784 -0.2477 0.1616 0.3218 -0.3524 0.6693 0.1794 -0.4795 -0.811 0.3157 -0.3123 0.1462 -0.416 0.2623 -0.2318 0.6091 -0.3116 0.0551 -0.096 0.1163 -0.6564 -0.1091 -1.8884 -1.3068 0.9958 1.4279 -0.2607 1.9433 0.3485 1.002 -2.453 -2.5852 -1.7323 -0.1079 0.5013 1.3082 -1.3288 -1.7667 2.3053 0.5959 1.7056 3.2494 2.5543 2.1632 0.5694 1.9539 1.8496 0.5037 0.4251 -2.4251 -2.4864 -3.2461 -0.1861 -0.1727 1.6272 0.7651 -0.1019 -0.0705 -0.9103 -1.7637 -0.0203 0.5648 -0.0736 -0.1041 -0.6509 0.0044 1.577 0.6858 -0.1564 -0.1892 0.1337 0.3361 0.1043 -0.7242 -1.6281 -0.33 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0062481A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3977 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.899 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 18341328972038346090 12559415 86 18260547814075198132 12559415 90 17775001310396424393 14251920 1 18410293614023546640 15061470 23 18060418053266856609 15343295 29 18342735205668529733 16728433 110 16916784133330693560 232437 2 18341330072589268662 3092352 35 18271525395246907799 3991529 128 14779266410810067514 57303763 39 13912330109860564169 57828716 42 8286197254428895421 9663363 56 14908184157224059770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 852.6 98.22 2.52 1.3 12.8 0.51 0.09 -15.71 -2.11 -0.68 0.17 -3.13 -0.29 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1732.213 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 494.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 28 21 13 19 37 29 30 34 24 35 17 7 10 2 15 38 26 8 3 25 33 11 40 14 12 22 4 6 9 27 31 16 5 39 23 18 32 20 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.68 10 -0.28 11 0.28 14 -0.07 15 0.14 16 -0.28 19 -0.15 2 -0.68 20 0.14 21 0.14 22 -0.06 23 -0.15 24 -0.14 25 -0.06 26 0.14 27 -0.15 28 -0.07 29 0.14 3 0.14 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 -0.15 36 0.14 37 -0.14 38 -0.15 39 -0.15 40 -0.15 41 0.14 42 -0.15 5 0.28 6 0.14 65 0.15 69 0.4 7 -0.14 73 0.4 74 0.15 78 0.15 8 0.14 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 90 0.15 91 0.15 92 0.15 96 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 29 hydrophobe 1 36 hydrophobe 1 41 hydrophobe 3 3 12 13 hydrophobe 3 6 17 18 hydrophobe 6 3 4 5 7 8 10 rings 6 6 9 11 14 15 16 rings 42 2 2 0 8 8 0 0 1 1