422 -OEChem-05072410343D 30 29 0 1 0 0 0 0 0999 V2000 3.6551 -0.6212 -0.1841 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 1.8505 -1.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.8302 -1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 2.1812 1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -0.3669 0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 0.0514 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 -2.0493 0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -2.1689 -0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 -0.3542 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 0.6773 -1.0398 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -1.9408 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 0.8334 -0.5071 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1633 0.9428 -0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1544 0.9478 0.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7728 -0.1290 0.6286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6743 0.8608 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -1.5450 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -0.1146 -1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 1.9421 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 0.1430 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -0.0113 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 0.9630 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 1.6979 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4949 2.7095 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 0.9141 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 2.9045 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 -0.5544 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -2.9591 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2779 -0.5122 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 0.7200 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 8 17 2 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 422 > 0.8 > 5 236 364 21 80 308 155 353 199 195 50 11 23 365 378 201 54 258 45 398 293 168 29 196 52 392 282 105 328 271 13 253 114 116 356 73 44 303 233 10 207 112 20 352 333 88 389 218 39 312 315 193 316 302 351 183 232 204 197 125 215 19 58 89 55 173 359 191 121 38 179 228 91 314 108 138 74 374 368 188 2 337 42 276 189 396 70 384 62 96 247 320 159 390 17 371 153 357 143 37 294 61 343 301 336 99 383 177 214 300 231 128 117 319 354 14 249 129 93 136 287 277 124 164 158 83 135 123 194 110 175 208 97 372 257 85 122 150 162 156 43 90 86 57 160 205 101 223 211 254 291 146 391 382 16 332 145 298 397 64 286 111 76 241 95 362 68 127 166 154 334 363 178 393 60 281 367 323 167 82 170 272 331 388 132 27 251 358 203 102 92 360 373 147 49 245 104 386 7 18 6 299 137 206 256 322 330 46 221 349 33 381 376 225 361 318 109 30 190 198 84 140 94 246 63 267 237 268 220 369 216 399 41 134 259 65 379 187 192 184 210 100 401 224 169 387 339 370 311 366 40 186 165 344 67 180 310 32 325 182 171 288 115 8 263 98 304 335 31 377 34 317 347 131 252 326 278 375 26 79 243 47 56 12 394 144 239 402 234 200 66 24 107 290 213 120 163 284 275 341 380 118 289 119 306 53 87 280 230 269 22 262 235 342 261 321 35 260 78 296 265 273 250 219 59 69 71 229 264 81 217 355 345 48 274 174 161 348 285 266 1 176 340 4 403 75 309 181 133 248 152 295 324 346 72 36 270 305 106 148 283 329 130 25 313 142 292 172 297 139 240 255 209 279 385 327 242 338 395 202 28 157 222 350 3 212 141 51 227 15 226 149 238 77 151 113 185 400 9 244 307 103 126 > 24 1 1.51 10 -0.77 11 -0.7 12 0.28 13 0.28 14 0.28 15 0.34 16 0.28 17 0.66 2 -0.68 24 0.4 25 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 30 0.5 4 -0.68 5 -0.55 6 -0.68 7 -0.65 8 -0.57 9 -0.77 > 7 > 15 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 17 anion 4 1 9 10 11 anion > 17 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 000001A600000005 > -3.0816 > 76.252 > 11127187 94 18335695031708252911 11132069 177 18412259523808532586 12186901 62 17386002828537316989 12202030 40 18269259309116026785 17804303 29 18341054111712035339 17834074 16 18410293575685546918 17841504 4 17844808294548115233 20281407 28 18272373074753979968 20281475 54 18342741814647206522 20871999 31 18040147440086171493 21079973 296 18410287056157060170 22485316 2 18343585152866236146 23402539 116 16733257972484046508 23557571 272 18187076261465068024 23559900 14 18341326692143895778 238078 22 18270414896200679772 351380 180 9295291599455407966 4175511 318 17168414953214658989 > 295.01 7.83 2.1 1.26 5.83 0.58 0.12 3.33 0.46 -0.68 0.07 0.07 -0.45 0.36 > 560.112 > 181.6 > 2 5 10 $$$$