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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 1.4633 2.8266 1.9207 5.0256 -3.5721 2.0374 -4.1977 -1.0399 -6.172 2.1825 0.7803 0.6624 -0.0971 2.9101 3.278 0.2788 -1.4493 -1.8656 4.4157 3.4389 4.6028 2.1747 -5.6199 -3.8535 1.1031 -3.2884 -6.4745 -4.7503 0.917 2.086 -7.0169 1.7138 2.8827 2.6968 2.7323 0.623 0.1798 2.5675 2.693 -2.1321 4.796 4.7392 3.9773 4.0593 2.5145 4.9177 5.4059 4.5206 2.4521 1.2086 2.0235 -5.872 -5.8205 -2.8056 -4.0257 -6.297 -7.5306 -4.5295 -4.5054 0.1534 2.2415 -8.0758 -6.8557 -6.8213 5.9876 3.6466 3.326 5.757 -2.7703 -3.3629 0.498 1.6472 -1.8713 0.3896 1.6578 -1.2857 -0.3956 0.1146 -2.2307 -0.9459 0.1094 -4.0777 1.3952 -0.7309 0.5915 0.0321 -3.4499 -4.6955 -5.14 0.6991 -0.4211 2.5719 0.9175 -0.5626 -1.6573 3.4408 2.8412 -2.4729 4.5792 3.9797 4.8486 -0.144 -2.6514 -2.917 -0.3446 1.1657 -1.5545 -0.9696 0.6861 -4.1608 -2.5448 -3.2685 -5.5006 -3.9493 -5.1209 -5.9551 -4.7688 -5.5927 1.4065 1.1991 -0.709 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2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 3 1 45 10 52 47 48 9 56 8 42 27 46 51 23 15 43 6 31 34 49 18 5 38 28 50 14 58 36 39 25 44 12 19 32 55 40 24 4 33 20 57 54 29 35 7 16 21 37 53 30 26 2 41 11 22 17 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.11 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.4 19 0.28 2 0.37 23 0.3 24 0.3 26 0.54 27 0.27 28 0.27 29 -0.15 3 -0.5 30 -0.15 31 0.27 32 0.11 33 -0.15 34 -0.15 4 -0.68 40 0.15 5 -0.57 6 -0.6 60 0.15 61 0.15 65 0.4 66 0.15 67 0.15 7 -0.66 8 -0.62 9 -0.81 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 11 1 1 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 1 9 cation 4 15 20 21 22 hydrophobe 5 6 10 11 12 13 rings 6 25 29 30 32 33 34 rings 6 7 9 23 24 27 28 rings 6 8 11 13 16 17 18 rings 34 2 1 1 0 0 0 0 1 1