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2019.06.18 853.363 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 80 30 42 21 4 86 55 82 79 51 15 9 64 70 36 47 40 57 75 52 89 20 87 39 56 28 50 3 60 17 25 77 29 18 61 19 53 81 6 35 43 72 26 90 23 78 63 49 88 67 48 69 59 8 33 12 37 58 68 34 83 11 7 73 71 76 32 31 24 62 85 74 84 54 14 46 41 27 65 5 1 45 38 44 13 22 10 66 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.08 10 0.45 11 0.2 12 0.17 13 0.05 14 -0.11 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.36 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 5 -0.57 6 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 4 6 7 8 9 hydrophobe 5 1 5 11 12 14 rings 6 13 15 16 17 18 19 rings 21 0 0 0 0 0 0 0 1 1