15824502 -OEChem-09042104263D 27 26 0 0 0 0 0 0 0999 V2000 2.3809 -0.0449 -0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 0.0604 1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -0.8239 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -0.6737 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -1.3139 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 0.9937 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -0.5037 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -0.1786 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 0.4185 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 1.5536 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 0.5124 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 0.1187 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -1.5470 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -1.6426 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 0.0407 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -2.3892 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 1.3508 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 1.3894 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 -0.9457 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 1.4056 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -0.2846 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 2.6475 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 1.2615 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 1.2053 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 0.8646 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 -0.4637 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 1.1985 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 15824502 > 0.6 > 4 290 182 24 340 351 125 114 97 26 64 367 264 109 139 372 99 142 314 96 400 37 23 188 149 335 233 402 313 309 161 153 10 140 362 70 299 108 220 273 177 124 341 7 93 252 347 207 48 251 397 244 316 212 46 224 275 310 147 165 61 297 69 133 337 1 295 274 222 289 76 57 308 201 101 381 296 157 213 107 394 405 175 49 63 395 183 186 375 78 158 9 181 122 326 83 382 154 376 66 272 230 2 333 98 118 269 59 371 287 187 102 357 155 72 73 68 156 256 360 218 356 208 178 138 373 237 74 41 247 248 228 173 267 192 329 15 159 210 134 25 55 378 292 28 236 330 127 11 131 5 338 8 36 19 211 263 396 29 81 291 6 305 225 3 353 152 279 249 205 265 16 243 194 325 261 112 85 262 321 319 254 27 143 50 22 389 336 348 117 350 174 135 14 349 202 193 65 266 52 191 242 32 90 17 238 312 198 30 379 119 116 176 398 120 195 141 383 368 231 162 286 196 167 40 270 401 92 258 318 250 387 410 42 300 317 160 260 51 301 34 283 13 35 95 345 89 344 221 361 146 151 369 268 132 67 86 62 58 327 284 180 71 75 388 203 271 130 189 282 331 380 105 60 386 80 370 255 385 136 407 204 391 343 288 365 100 12 232 214 144 103 241 364 166 216 20 44 111 87 21 129 240 47 217 126 54 209 56 31 190 259 399 148 53 150 235 280 39 277 322 79 82 229 366 45 197 363 115 342 320 403 285 355 257 164 169 294 346 179 298 315 352 110 223 276 168 359 324 293 84 106 77 334 88 307 406 358 43 311 172 199 390 239 33 226 409 128 104 404 123 206 185 215 219 302 170 384 163 253 306 121 392 18 408 374 246 339 200 145 137 278 113 377 354 38 234 171 304 328 281 303 323 227 393 245 184 91 332 94 > 11 1 -0.43 16 0.15 19 0.15 2 -0.57 3 0.14 4 0.06 5 -0.29 6 0.14 7 -0.29 8 0.66 9 0.28 > 6 > 2 1 10 hydrophobe 1 2 acceptor > 11 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F1767600000004 > 4.2383 > 10.148 > 10149128 111 18259705579799828837 10726558 24 18271812289205989815 11987891 27 12751523981163092684 12346645 44 17240477018276735210 12932764 1 17845924217161734115 13214271 11 13190333586924559503 14123260 362 18334020483968090133 15775835 57 18113894923477452277 17041 50 17561358504469431976 177051 138 10303813189729955876 17834072 32 18115582635140319533 18186145 218 16917342658302001211 1986462 14 18272932751789535903 200 152 13470688131110594075 20112054 13 16443340932451980903 201361 129 17385997322078007224 20211469 26 9871743581599045873 20645464 45 12612745805348624675 20645477 56 18413393137692572351 20645477 70 16056887944264864854 20653085 51 18131627907208110435 20671657 53 15052015684195186506 20711983 171 18410008827658757918 20828058 44 8718835283895282502 21119208 17 15051729777060288685 21256008 23 15357700785994634812 22485316 2 10087649186423817182 22926399 65 18341612590193395569 22959321 60 13912318001783078438 23402539 116 18343016692849725284 23557571 272 18200886161552681527 32948 21 18272940384436933884 42627469 27 17458344130491837666 49783359 22 9511468788638479268 9882013 296 13045953403481971225 > 214.64 8.53 1.27 1.08 5.25 0.16 0.2 3.46 -2.06 -1.47 0.02 0.26 0.07 -0.4 > 394.693 > 136.1 > 2 5 10 $$$$