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-2.3291 0.0374 -1.6811 -0.3405 1.256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ADC3FF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0916 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.233 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18409445852394657029 11456790 92 18115595980447713507 12422481 6 17988082317304880630 12717326 150 15720775923719003066 14017579 89 17895194351178471379 14040221 275 18269287785086952914 14150022 121 18342446076073783940 14705955 166 18129364020829096243 15320294 125 17823154375686526369 15338160 23 18272359867703593604 15475509 84 18119270565070203519 15722582 15 17703242744898467400 16114785 44 17988912358759038207 18603816 31 16081353134138731225 21344244 78 18194412301840432471 244849 19 17489036959469786782 24771750 20 9221028462924176247 354706 109 18192435165470130809 4616759 239 18116126991863298490 5080951 261 18113894940731434501 5104073 3 18195222483502631038 86090 222 16747387599255453097 9896288 288 18411426089705330487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 821.68 19.19 7.6 3.8 35.86 3.25 2.15 2.11 20.21 -24.86 5.33 0.3 -1.1 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1764.432 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 27 118 172 225 184 167 219 235 73 88 192 237 201 135 179 140 146 120 119 102 25 30 157 111 156 236 40 181 100 127 213 41 92 145 148 63 199 207 202 47 123 185 134 241 81 158 108 170 191 244 137 89 66 176 178 180 90 189 151 31 114 186 209 77 226 159 171 59 86 193 93 144 224 182 62 246 227 228 121 138 24 204 56 177 76 211 16 29 68 243 65 216 160 203 6 210 14 70 136 49 220 161 104 152 38 48 183 129 247 165 101 34 197 67 238 94 71 109 222 162 142 232 163 132 128 208 113 143 91 72 110 85 13 106 147 69 194 188 107 196 131 64 217 174 54 39 84 233 82 57 248 245 205 95 75 190 153 214 74 60 4 46 83 231 53 58 215 149 117 234 195 169 79 212 122 223 17 125 230 115 206 80 96 229 18 112 87 187 78 44 239 99 139 32 103 61 221 22 33 98 51 50 166 200 198 35 52 3 173 55 240 150 218 28 175 116 15 37 126 154 11 19 141 168 133 43 1 45 124 9 97 242 42 7 36 10 20 155 5 26 164 8 21 23 130 105 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.12 10 0.05 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.3 18 0.27 2 -0.08 21 0.3 22 0.28 25 0.54 26 0.71 27 -0.24 28 0.09 29 -0.15 3 -0.68 31 -0.15 32 -0.15 33 -0.15 34 0.44 35 -0.15 36 0.11 37 -0.15 38 0.14 39 0.04 4 -0.57 40 -0.15 41 -0.15 42 0.16 5 -0.57 6 -0.02 60 0.37 69 0.15 7 -0.81 70 0.15 71 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 8 -0.66 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 10 cation 1 11 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 3 18 23 24 hydrophobe 5 10 27 29 30 31 rings 5 2 39 40 41 42 rings 5 6 11 36 37 38 rings 5 8 17 19 20 21 rings 6 28 29 30 32 33 35 rings 6 7 12 13 14 15 16 rings 42 1 0 1 0 0 0 0 1 2