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Shape TK OpenEye Scientific Software 2019.06.18 312.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 73 74 84 56 51 18 92 46 33 34 39 65 75 25 20 27 101 71 98 47 72 36 32 95 6 35 78 61 7 4 10 70 64 19 87 29 38 41 76 68 8 77 67 15 90 9 91 48 69 43 104 79 54 16 86 62 44 49 66 53 21 23 81 97 31 2 50 59 42 11 12 82 58 85 3 30 93 63 88 5 37 40 99 102 55 89 100 52 80 83 45 13 57 94 96 28 26 14 103 24 22 60 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 10 0.18 11 0.27 12 -0.14 14 -0.18 15 0.57 16 -0.15 17 0.3 18 -0.3 19 0.27 2 -0.68 20 -0.15 21 0.28 25 -0.15 26 0.26 27 -0.15 3 -0.81 4 0.05 40 0.15 44 0.15 46 0.37 5 -0.73 53 0.15 55 0.15 6 0.14 62 0.4 7 0.27 9 0.06 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 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 5 donor 3 26 28 29 hydrophobe 5 17 21 22 23 24 rings 5 4 13 14 16 18 rings 6 12 13 16 20 25 27 rings 6 3 6 7 8 9 11 rings 6 6 7 10 12 13 14 rings 29 5 4 1 0 0 0 0 1 2