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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 3 1 14 13 17 18 46 1 1 15 2 12 16 47 1 1 16 15 19 21 48 1 1 23 3 22 27 59 3 1 27 4 32 23 63 2 1 19 16 54 22 28 23 2 1 32 27 69 34 39 73 1 1 38 35 41 39 77 34 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 0.617 0.6575 -2.9858 -5.3011 0.3698 4.6193 0.0484 -3.8581 5.0537 -0.0941 -2.087 0.907 2.4401 3.1314 0.0874 -1.4443 2.6929 3.0784 -2.1687 2.6738 -1.8211 -3.347 -3.9449 3.7694 1.3432 0.828 -4.3268 -4.1835 1.2029 3.6379 2.2887 -4.9094 6.0732 -4.2489 -0.5893 -3.0531 -5.2842 -2.0846 -2.8186 7.1652 -2.5706 8.4362 0.5765 2.7735 2.8923 4.1967 0.1998 -1.8111 3.3586 1.7104 2.0895 3.7822 3.3628 -1.6837 -1.6595 -2.8846 -1.255 0.1929 -4.8726 0.4391 1.8875 0.2788 -3.4284 -5.2092 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1.0289 0.1551 -0.1638 -0.3439 -0.51 -0.4079 -0.543 -0.6405 2.729 -2.7513 -0.5131 -0.7065 -0.3554 -0.1572 -0.0475 -0.4876 -1.2835 -1.3604 0.3845 0.9012 0.2139 2.4117 1.952 1.7894 2.2131 0.7279 -0.5552 -2.6306 -1.9126 -2.1608 0.1042 1.2424 -3.9139 -2.9647 -2.3708 -1.3063 0.6511 0.7585 2.1212 1.1217 -0.8835 -0.3251 0.5629 -1.4348 -0.1599 -0.3866 -2.9803 -3.182 -3.2178 -0.987 -0.6004 0.7131 0.0944 -0.9926 4.3042 2.7276 -0.0353 0.1966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FE46E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.053 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17982161533226420430 11136131 41 18117827808241642082 11488393 25 17843133498121719158 11513181 2 18200305498917093047 13560911 43 18408039632736279891 14117953 113 18412544344965401551 14279260 333 17821721720472391512 15320467 1 18409725157943209469 15439362 3 17618220603373808772 16112460 7 18126855893325893809 19311894 1 18194400224424141958 19611394 137 17825679017282318243 20764821 26 18267021648682781485 50677037 204 17908142436499134728 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 802.44 13.01 6.49 2.27 17.65 1.74 0.76 1.77 -1.05 -3.13 -1.93 -2.76 -1.06 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1640.338 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 17 31 33 27 26 3 28 18 24 32 14 34 12 1 30 16 8 9 35 4 21 20 29 22 10 15 5 19 13 11 37 25 6 36 7 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 4 2 3 3 0 0 1 824