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Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 82 79 43 44 45 59 61 6 29 63 71 55 78 93 40 33 37 52 86 85 77 69 31 87 67 60 21 54 38 64 70 47 83 19 84 26 97 96 42 51 53 56 95 80 17 62 58 46 48 81 73 94 23 36 24 72 39 18 41 57 16 92 10 66 75 15 65 68 90 35 91 2 50 4 89 9 8 34 12 27 7 74 22 76 20 3 32 88 30 49 5 11 28 13 25 98 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.17 11 0.37 12 0.37 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.14 21 0.1 22 -0.15 23 -0.15 25 -0.15 26 0.41 27 0.14 28 0.31 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 0.47 34 0.28 35 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 3 5 6 26 cation 3 6 7 33 cation 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 25 rings 6 24 28 29 30 31 32 rings 6 4 8 9 10 11 12 rings 6 6 7 24 26 28 33 rings 35 0 0 0 0 0 0 0 1 3