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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 -4.974 3.1994 -1.0233 -2.5729 1.6304 -3.1099 3.826 -0.3578 -1.1726 1.0086 0.4128 -1.2246 -4.0186 -3.3662 -2.6559 -2.5827 -4.3081 -4.9145 -0.8931 -2.1028 -3.8272 2.9253 0.2896 -4.5129 -2.1785 0.2258 -0.9902 5.2201 5.9688 5.8457 -2.2986 7.3431 7.2199 7.9687 -0.6599 -1.2007 1.2967 1.1965 0.2173 0.4027 -4.4639 -4.2695 -1.9645 -2.3496 -4.9622 -3.5254 -4.5439 -5.9745 -4.1208 -3.0592 1.2511 -4.7608 -5.1302 -4.6984 -3.1466 1.1423 3.4505 -5.26 5.4936 5.3369 -2.1392 -2.9744 -2.7355 7.9261 7.7085 9.0387 0.3911 1.3493 -5.4657 2.4909 1.2315 -1.2096 0.7353 1.2326 2.3883 1.0349 1.5969 -0.0564 3.4626 1.2578 2.9404 0.0347 3.95 2.6665 -1.39 -2.0983 1.2104 1.121 -2.0877 -1.5664 -3.4656 -3.455 -4.1321 0.5274 0.1358 0.714 -6.1026 -0.069 0.5093 0.1178 3.3486 2.2469 1.8095 0.0516 0.9761 2.652 4.0339 1.286 3.7804 2.1589 4.8064 3.8862 1.7422 2.6606 2.2069 0.8149 -1.5849 -2.0038 -0.6923 -2.2904 -3.9481 -3.9876 0.5816 0.3705 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Conformer ID List 6 2012.05.21 1 5 17 25 2 14 27 8 9 28 18 13 6 7 21 22 35 15 10 19 34 20 33 26 12 32 30 23 24 16 36 29 3 4 31 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.68 10 0.22 11 0.22 12 -0.16 13 -0.19 14 0.45 15 0.37 16 -0.33 17 -0.2 18 -0.2 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 4 -0.81 41 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.16 9 0.27 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 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 6 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 28 29 30 32 33 34 rings 6 4 8 9 12 14 16 rings 34 1 1 0 0 0 0 0 1 2