54120 -OEChem-09042101283D 28 28 0 1 0 0 0 0 0999 V2000 1.1464 -2.2716 0.1242 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.4599 -1.1048 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -0.3623 1.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -0.8866 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 0.2095 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1412 2.4772 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -0.0081 -0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -2.1454 -0.0942 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0878 -0.7582 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -3.2404 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 1.3472 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -0.9355 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 0.1083 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.1329 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 1.4213 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 1.3207 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 2.1311 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8836 -2.2947 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -3.1577 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -3.1659 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -4.2374 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 -0.4178 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 1.8645 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 1.8330 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -0.6226 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 1.5683 2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 3.0854 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0841 0.2845 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > 54120 > 0.8 > 1 195 353 43 359 391 118 104 124 380 11 131 363 21 414 113 155 401 295 91 198 112 215 156 4 288 245 29 397 249 232 244 314 324 179 212 103 286 97 129 177 246 163 202 358 368 373 291 281 89 68 98 56 299 390 75 407 15 306 79 166 168 389 71 294 396 17 58 415 7 65 332 377 208 374 175 150 108 77 259 211 206 125 304 132 209 402 335 348 229 237 347 127 152 261 412 413 38 87 101 80 181 54 204 114 3 369 417 82 296 342 343 394 167 169 346 258 408 90 275 25 140 160 303 145 310 226 283 26 233 142 27 147 323 105 133 260 419 292 334 22 354 339 41 173 327 320 102 99 336 34 128 35 384 191 403 44 322 357 69 293 378 109 184 122 392 371 217 161 393 340 164 205 395 344 311 248 381 16 241 238 388 250 214 287 331 135 185 28 154 30 220 254 187 94 266 24 345 59 404 421 57 379 338 52 235 48 123 201 83 192 171 78 72 165 74 115 284 170 138 386 222 289 19 223 46 67 130 319 375 300 420 376 18 227 399 188 316 326 349 141 263 242 50 372 221 183 383 341 2 39 149 92 236 278 312 370 362 162 231 120 309 365 200 253 330 172 36 398 271 360 409 134 63 148 64 121 33 308 400 364 100 107 317 81 70 186 62 366 276 137 182 337 224 51 213 282 20 86 12 88 302 297 76 93 6 406 207 305 55 228 333 267 277 9 32 325 290 176 189 73 240 239 257 193 318 355 262 301 203 49 269 196 96 387 85 313 53 274 321 159 264 117 136 280 285 418 144 315 411 60 247 111 216 190 307 328 268 116 37 151 410 270 174 367 5 405 31 416 13 110 47 158 42 352 95 265 210 126 66 279 351 234 255 157 225 350 243 10 251 329 23 84 385 199 119 194 153 298 8 272 139 106 178 256 356 197 45 218 61 361 219 273 252 146 143 230 14 40 382 180 > 21 1 -0.37 11 0.36 12 0.8 13 -0.05 14 -0.15 15 0.66 16 -0.15 17 -0.11 2 -0.08 22 0.37 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.57 4 -0.57 5 -0.65 6 -0.57 7 -0.73 8 0.29 9 0.57 > 7 > 7 1 10 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 5 6 15 anion 5 2 13 14 16 17 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000D36800000001 > 25.3273 > 35.58 > 10618630 7 9367347033035089200 11140007 195 13335009444220428077 12006461 19 8070026687790469869 12173636 292 18410568530870149975 122479 349 18412822512279191166 12633257 1 17823397406036710296 12788726 201 17753904018764024291 13294875 104 18264493897352612478 13571099 52 18343860030736341342 13583140 156 16588302843165537237 13764800 53 18339930436234326562 13955234 65 17975978657863817427 14787075 74 18201152261026526545 15295992 7 18263937544041410907 15422964 175 13262938669207638768 15852999 172 18273213105895781114 15885798 251 9583518720343695215 1741750 31 18411415145985585698 17834072 32 18338519771744123120 17876694 64 17462566431189015631 1798214 55 18411418401550183980 18186145 218 18269845207401399149 19752476 56 17845374332187714705 19765921 60 18202270399405323539 20671657 1 18336547101606695318 21524375 3 18411695461263435263 21947302 44 18272653398558148886 23557571 272 18195257830112597958 23558518 356 18261106426291660930 23590187 32 18337957921259858852 238 59 16845579737907243636 4463277 69 11170205271448032657 474 4 18337110051707881137 49207404 50 18188224117143936305 6333272 397 18408042922559395557 633830 44 18200030621553402453 7097593 13 17896300528811144618 7364860 26 17905886977193750615 7808743 9 18263372554258488468 81228 2 18117011072485326683 84936 182 18199186187500410537 90316 7 17690281933774340730 > 329.09 7.05 3.11 1.32 2.29 1.28 -0.18 -6.57 1.01 1.84 0.29 -1.01 0.07 0.54 > 646.631 > 197.7 > 2 5 10 $$$$