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6691757 9 15697721510063323271 9689198 14 9151173160305632400 9831232 110 18334581226798834630 99344 41 18410292510660595834 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.5 30.56 3.49 0.99 14.11 4.11 -0.09 4.43 1.48 1.13 0.33 -0.55 0.15 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1340.661 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 118 38 119 112 142 84 70 90 121 17 29 61 103 147 125 95 128 46 106 130 75 35 139 10 149 126 102 18 146 136 76 138 58 78 94 21 144 71 64 131 79 100 153 101 39 8 108 34 9 117 77 63 99 150 62 65 107 122 68 98 33 54 83 36 129 44 116 43 72 4 59 151 152 120 15 114 115 67 92 143 145 51 96 27 85 127 124 141 31 53 132 111 20 49 93 19 13 57 104 110 105 41 82 81 66 11 28 87 86 7 135 88 47 52 55 30 137 14 91 23 25 37 113 2 48 80 56 22 32 140 16 45 133 109 50 60 89 97 24 69 26 5 6 123 134 148 42 73 12 40 74 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.57 10 0.3 15 0.72 16 -0.14 17 0.17 18 0.14 19 0.14 2 -0.36 22 0.69 23 0.41 24 0.37 25 0.37 26 0.12 27 0.08 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 0.28 4 -0.73 44 0.4 45 0.37 5 -0.62 54 0.37 6 -0.62 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.55 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 8 donor 4 3 5 6 15 cation 6 16 17 18 19 20 21 rings 6 26 27 28 29 30 31 rings 6 5 6 15 16 17 23 rings 6 9 10 11 12 13 14 rings 33 0 0 0 0 0 0 0 1 18