74300 -OEChem-09292103253D 33 32 0 0 0 0 0 0 0999 V2000 -7.3049 0.4933 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -0.6313 0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 1.3963 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 -0.5838 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 0.2479 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 0.3114 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -0.5969 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -0.4709 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 0.2399 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 0.4269 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 -0.6280 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 -0.3810 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 0.1762 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -1.2957 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -1.1689 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 0.9537 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.8486 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 0.9957 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 0.9342 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -1.2880 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -1.2126 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 -1.1385 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -1.1100 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 0.9011 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 0.8915 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8818 1.1116 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 1.0645 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.2963 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -1.2347 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2444 -1.0344 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 -0.9973 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1022 -0.0632 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2194 -0.1169 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 74300 > 0.8 > 1 197 111 307 41 108 319 415 126 130 412 5 48 393 252 235 215 377 9 56 80 150 31 452 78 96 50 201 58 453 86 379 113 322 134 318 406 239 59 35 427 300 2 139 63 121 74 404 210 18 278 248 184 400 125 207 385 381 73 21 411 383 68 17 112 229 145 131 36 242 288 388 186 421 39 449 149 116 439 124 6 22 386 282 280 97 342 275 429 7 105 312 365 52 351 369 244 28 438 258 77 273 356 420 11 109 133 83 436 128 103 178 403 104 446 335 310 407 173 37 106 261 195 281 454 45 65 84 316 441 222 40 23 94 457 3 363 234 290 157 286 298 191 13 143 136 410 409 66 284 287 326 424 88 174 416 219 394 153 370 390 8 413 101 344 297 392 100 117 433 25 179 293 425 443 155 190 44 374 384 304 336 79 47 372 4 314 422 391 95 54 71 202 268 236 366 10 323 166 146 271 444 122 389 350 259 141 164 317 448 30 447 426 165 313 216 399 373 14 320 189 60 135 417 98 396 93 408 348 206 455 263 188 355 132 152 445 352 269 91 55 395 49 176 62 398 434 170 123 340 257 57 353 376 442 19 359 233 16 354 200 387 305 90 382 230 185 33 29 160 419 140 311 371 34 72 289 402 154 119 142 428 24 76 401 451 151 137 15 360 315 435 255 251 156 107 291 343 61 192 225 32 346 46 203 262 205 294 362 397 172 199 260 430 228 144 432 69 87 43 358 102 42 247 272 309 221 193 175 299 264 380 51 183 456 414 253 325 214 266 64 223 341 110 375 295 53 418 367 27 12 324 85 347 364 92 378 20 327 329 368 82 181 208 89 114 450 349 405 256 138 357 198 115 180 243 246 279 277 292 211 118 204 267 254 337 330 182 338 270 331 163 437 302 334 177 301 265 339 129 147 249 67 213 332 361 423 296 168 196 159 167 285 250 431 81 127 26 169 224 194 232 237 75 227 245 333 238 231 240 306 120 328 345 99 303 148 209 70 161 38 171 218 440 187 283 274 162 308 241 226 217 276 212 158 220 321 > 8 1 -0.68 11 0.06 12 0.28 13 0.66 2 -0.65 3 -0.57 32 0.4 33 0.5 > 9 > 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 13 anion > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001223C00000001 > 2.3012 > 25.43 > 12091667 2 18413107261012732131 13533116 47 17168414974963925850 14123238 8 18411699885068869262 1420 363 17822013107500527331 14251718 22 18413107269038300779 14251764 46 18131069329257213018 15048467 5 18412825802171574225 17834072 33 18060134375129821092 17834076 25 17561082505597018359 187816 3 15267345123979979167 20281389 69 18408319982030566825 20621476 8 18410294666575383895 20645477 70 17845941715285857534 20767249 213 18411982468553272207 21130983 4 18410578396404883881 23402539 116 18201715171876810655 23521765 1 18341894086908387875 33684 2 18411418402045653402 42788 4 18410573985151451140 4463277 17 18410573985658132653 8209 1 18410856555350116543 > 249.93 19.02 0.9 0.6 7.67 0.09 0 1.76 -0.25 -0.6 0 0.03 -0.01 -0.04 > 453.314 > 159.5 > 2 5 10 $$$$