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2019.06.18 1439.144 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 24 54 41 42 25 59 16 15 10 45 34 3 48 64 17 33 63 6 55 18 56 35 60 40 29 61 23 37 52 2 39 20 22 27 36 47 58 51 4 44 5 43 21 8 28 26 31 9 50 12 38 62 13 32 30 46 53 49 14 11 57 19 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 -0.15 2 -0.68 20 0.06 21 0.28 24 -0.15 25 0.2 28 -0.15 3 -0.57 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 44 0.27 5 -0.69 52 0.15 57 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 20 22 23 26 27 29 rings 6 6 9 12 13 14 15 rings 34 1 1 0 0 0 0 0 1 1