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26 13 7 43 21 31 24 2 4 22 38 27 29 42 23 41 15 40 8 14 17 36 9 5 11 19 18 3 12 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.27 17 0.27 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.45 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.2 32 0.08 33 -0.11 34 0.08 35 0.28 4 -0.36 48 0.27 5 -0.66 6 -0.81 61 0.15 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 31 33 34 rings 5 19 23 24 26 27 rings 5 7 11 15 18 21 rings 6 18 21 28 29 30 32 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 35 1 1 0 0 0 0 0 1 1