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1 1 29 3 27 13 49 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 -3.4691 -2.4504 0.0285 -4.4828 -0.0929 -3.03 1.2446 -4.3894 -2.0216 -4.0714 -3.4395 -0.595 2.2148 1.461 4.0774 -0.8969 2.4561 1.0728 4.5123 3.0142 6.0426 -4.2662 -0.23 -3.8901 -0.4589 -3.0193 1.0724 -1.9148 0.9033 -4.3695 -1.9181 -0.2011 2.854 0.4366 2.9881 1.0762 4.0065 1.7167 4.8516 -0.1755 3.3528 -5.1684 -1.0335 -4.2495 0.1321 -2.8964 1.9338 -1.6899 0.4464 -5.3979 -3.7373 -2.3126 -2.5154 -5.2609 0.6127 -3.7837 0.4882 0.3838 2.7076 -4.8903 -0.6602 3.1117 3.499 3.4609 6.2977 6.6395 -1.1684 0.3257 -1.5184 1.2558 -5.1023 3.2537 -3.854 -0.8505 -1.5658 -2.5696 -0.0751 1.9191 -1.0936 2.78 -0.0305 1.477 -1.0089 2.1348 0.1365 3.0868 1.0325 1.6352 -3.8127 0.399 -2.748 2.4932 -3.3475 1.4373 -1.8302 0.4611 -2.5852 1.9109 -0.7579 2.45 -0.6354 2.4484 -0.0997 2.554 0.3551 1.6298 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18130232557785346990 13947920 75 18411987975170870334 14040221 299 17754496513971945251 14840074 17 18186811261423508396 15297060 5 18129398045802868466 15324884 4 16251928851068876267 15406563 42 17917159381308249966 15968369 153 17914910965422417587 161222 10 18272376368719732439 17909252 39 17415840451125638790 20600515 1 17760326223432241786 20764821 26 18192716863368234291 20905425 154 17400070272250446478 3380486 77 18044344271701331274 35225 105 16984328007748385061 469060 322 18044068233772896001 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 739.11 8.79 4.82 3.04 1.39 3.84 0.7 -2.23 0.86 -0.66 -1.16 -1.76 -0.01 -3.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1606.264 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.4 Conformer RMSD 7 2012.11.26 1.8 Diverse Conformer ID List 6 2012.11.26 1 79 57 80 73 59 16 53 58 60 70 11 74 51 42 62 76 3 28 31 69 61 4 32 30 56 12 2 24 44 71 46 43 14 67 38 50 23 63 35 52 64 40 75 36 55 48 82 18 41 26 17 81 20 13 27 47 19 7 39 66 72 78 5 77 33 8 65 25 37 34 10 21 54 29 45 9 68 22 49 6 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 54 1 1.51 10 -0.77 11 -0.7 12 0.05 13 0.05 14 -0.57 15 -0.57 16 -0.57 17 -0.57 18 -0.62 19 -0.62 2 -0.56 20 -0.9 21 -0.9 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.54 29 0.54 3 -0.56 30 0.28 31 0.28 32 0.11 33 0.11 34 0.04 35 0.04 36 0.23 37 0.23 38 0.41 39 0.41 4 -0.68 40 0.47 41 0.47 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.68 60 0.5 61 0.15 62 0.15 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.55 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 26 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 20 donor 1 21 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 12 14 34 cation 3 13 15 35 cation 3 16 18 40 cation 3 17 19 41 cation 3 18 20 38 cation 3 19 21 39 cation 5 12 14 32 34 36 rings 5 13 15 33 35 37 rings 5 2 22 24 26 28 rings 5 3 23 25 27 29 rings 6 16 18 32 36 38 40 rings 6 17 19 33 37 39 41 rings 41 8 8 0 0 0 0 0 1 6