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299 94 366 244 382 202 292 127 228 73 67 194 365 400 192 272 313 352 74 321 239 150 15 180 358 191 51 91 322 119 387 250 96 374 137 86 138 297 258 188 27 289 220 125 323 136 379 339 211 361 328 360 268 249 128 362 3 76 99 384 253 230 263 256 105 216 314 158 397 391 63 291 160 22 259 115 222 155 355 64 97 224 179 225 120 16 237 106 212 148 176 229 163 243 347 303 306 171 236 140 196 337 25 377 100 295 354 357 353 287 213 340 68 218 121 373 240 335 139 168 278 43 95 41 241 285 118 385 57 350 122 70 336 298 257 214 149 173 69 36 54 248 310 345 215 341 18 170 386 233 255 56 17 83 108 318 234 208 264 101 300 175 142 62 315 44 206 333 378 32 338 247 305 274 85 232 19 311 331 238 227 84 92 251 177 260 185 190 265 11 187 348 111 45 200 346 308 392 93 261 50 242 317 60 383 309 349 58 61 33 133 356 146 302 102 135 246 326 80 199 114 153 156 77 204 283 107 35 31 134 47 71 113 217 110 267 396 223 38 53 141 293 104 39 254 395 178 37 21 320 189 304 151 296 42 126 59 4 65 181 169 166 46 75 23 116 368 9 193 280 343 389 8 147 209 29 307 369 14 48 20 375 10 131 7 52 24 183 34 277 312 290 294 207 231 159 219 12 174 164 152 40 30 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 0.32 13 0.57 14 0.44 15 -0.14 16 0.46 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.05 21 0.08 22 -0.15 23 0.28 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 31 0.28 4 0.58 40 0.37 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 52 0.15 53 0.15 57 0.15 6 -0.71 7 -0.42 8 -0.23 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 acceptor 1 30 hydrophobe 1 5 donor 3 6 8 16 cation 3 9 11 12 hydrophobe 5 4 6 7 8 16 rings 6 15 17 18 19 21 22 rings 6 20 24 25 27 28 29 rings 31 1 0 1 0 0 0 0 1 2