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PubChem ncbi.nlm.nih.gov 2012.11.26 71.144 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10581848 197 18261097622104226058 11399510 152 18412256208178735489 11534866 41 18267031729324570019 11607047 403 18337110167518900499 11963148 33 18117856601839342967 12013929 27 14130990992589635592 12047536 79 18272090449069555593 12522641 24 18202012006031072529 12717326 69 18115876363568794819 12758862 65 18264500502495771611 13383668 262 17242480392781863206 13782708 43 17677349216817086719 14017579 89 18192702573959942175 14040222 380 17751061545083080906 14747281 78 12895355490654112070 15082195 135 8790879675225329183 15150950 15 18261390011051537258 15475509 35 18187657872724115935 16096371 109 18271805765356720129 16994733 274 15051460461321148617 21796203 349 18056458597049287594 21987483 16 18339645646535426083 22223350 30 18044944467595358693 22889206 1 18269260301870377910 23523788 1 17822279189636228848 24180151 40 17770189942034641487 4112364 45 17917990602965867152 50009960 94 18040990692728511027 5104073 3 18198644176599610521 5223283 242 10303548190073784583 563151 74 18130514127635757745 5951187 136 12391503162081757494 6679774 75 18189338030261292500 9831354 38 12613336213412981696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 814.92 20.63 7.86 3.55 44.4 9.04 1.29 -3.74 25.05 -20.55 4.38 -1.78 0.24 5.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1760.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 452.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 276 253 323 302 128 250 165 41 248 93 280 311 183 163 293 90 122 86 314 54 83 268 237 73 95 227 181 289 190 168 229 204 149 173 319 282 152 164 88 205 16 185 65 288 322 27 169 252 156 279 159 312 313 13 17 305 216 224 324 321 291 130 238 226 240 98 118 211 51 285 39 328 198 120 325 271 62 129 157 296 300 81 281 235 100 26 264 117 112 12 167 132 135 310 297 277 191 195 113 68 197 225 146 148 160 287 286 175 136 304 228 126 141 182 298 217 317 108 140 161 283 125 263 97 265 212 234 80 24 290 186 11 308 219 199 187 69 52 242 270 316 43 155 236 274 218 320 137 284 251 145 94 206 102 123 241 306 188 172 134 4 222 213 256 239 246 223 247 92 174 57 269 258 91 55 201 170 104 243 124 273 154 329 326 245 272 303 107 262 215 25 292 209 139 63 249 330 260 131 176 233 84 214 59 180 46 309 44 177 301 299 32 318 267 294 75 295 171 67 210 45 142 278 244 315 208 14 116 232 261 184 18 266 327 96 34 77 254 255 192 196 66 207 105 179 147 110 220 307 178 8 275 150 194 257 259 56 61 72 230 78 89 193 103 35 203 221 138 202 158 47 109 127 42 74 79 22 53 48 7 231 36 189 115 50 144 29 6 38 70 2 143 21 133 60 101 64 82 166 87 40 151 58 76 200 5 49 31 121 106 71 119 153 111 99 28 33 3 162 9 19 20 30 114 37 15 10 85 23 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.12 10 -0.73 11 0.05 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.11 31 -0.15 32 0.34 33 0.63 35 -0.15 36 0.28 37 0.66 38 0.14 39 0.04 4 -0.43 40 -0.15 41 -0.15 42 0.16 5 -0.43 53 0.37 6 -0.02 60 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.57 72 0.15 73 0.15 8 -0.57 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 cation 1 12 acceptor 1 3 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 18 19 20 hydrophobe 5 11 22 23 24 25 rings 5 2 39 40 41 42 rings 5 5 32 34 36 37 rings 5 6 12 30 35 38 rings 6 23 25 27 28 29 31 rings 6 9 13 14 15 16 17 rings 42 1 0 1 0 0 0 0 1 4