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13479136821329255896 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458.69 23.22 2.05 1.11 0.78 0.07 -0.07 14.58 9.32 -1.05 0.11 -0.05 0.11 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 970.126 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 255.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 3 83 132 87 201 131 11 125 144 138 51 75 106 184 31 40 103 19 163 67 158 196 126 172 175 99 179 29 4 174 37 73 146 7 129 100 183 185 155 161 198 47 61 128 141 152 74 65 13 109 6 178 150 17 60 164 102 202 28 66 142 139 135 120 105 25 68 188 95 88 166 36 72 91 114 143 20 191 89 121 136 159 108 123 151 118 140 171 1 80 85 124 82 50 93 192 57 193 111 168 32 22 107 94 14 134 173 170 70 116 177 189 97 110 23 27 49 180 42 104 39 187 153 190 45 92 200 24 78 186 21 2 15 18 162 203 98 84 90 117 86 115 5 38 199 167 55 54 145 58 96 204 156 43 71 181 9 81 130 46 127 62 77 69 176 79 16 113 101 165 119 30 26 197 59 8 10 34 53 52 195 63 147 137 56 194 12 157 148 133 76 169 149 35 33 48 154 64 160 112 182 122 44 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.34 16 0.09 17 0.66 18 0.42 19 -0.15 2 -0.68 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.5 4 -0.36 5 -0.57 6 -0.57 7 0.14 8 -0.14 9 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 17 anion 6 16 19 20 21 22 23 rings 6 8 10 11 12 13 14 rings 24 1 1 0 0 0 0 0 1 2