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26 25 27 13 37 49 21 19 43 28 33 45 15 53 17 35 6 30 36 40 23 44 52 14 29 20 12 47 39 7 8 34 46 10 11 2 16 48 4 18 1 38 32 9 24 22 50 41 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 0.54 10 0.28 15 -0.28 17 0.14 2 -0.58 20 0.06 21 -0.14 22 0.49 23 -0.08 24 -0.08 25 -0.08 3 -0.57 52 0.15 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 20 21 22 rings 25 6 1 5 0 0 0 0 1 5