842 -OEChem-05072410563D 30 29 0 1 0 0 0 0 0999 V2000 -3.2282 -2.2351 -1.2486 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 1.6771 -1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -1.6999 1.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -0.2452 1.9468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -1.3340 -0.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 0.5010 0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 0.0999 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 1.3232 -0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 1.0201 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 0.2803 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 0.5720 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7353 0.3762 -0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2820 0.7822 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -0.4432 -1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.8959 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7539 0.2213 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 0.8628 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 2.0993 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 0.4044 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -0.7911 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 0.7446 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 1.4391 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -0.6401 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -0.2935 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0721 -0.1171 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 2.3188 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 1.2161 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -2.4101 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -2.6478 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 -0.3313 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 842 > 0.8 > 7 340 281 247 367 118 261 79 270 246 430 52 80 346 292 139 392 315 371 185 378 167 144 114 338 256 219 437 394 69 64 191 373 336 56 30 421 81 222 110 227 419 22 290 186 101 166 262 275 78 358 143 361 311 344 334 75 46 349 61 428 287 15 400 341 59 214 440 319 259 350 274 32 427 96 431 190 370 72 362 100 404 129 417 289 258 201 66 353 352 2 308 297 390 188 239 6 121 386 278 291 269 300 393 257 342 283 193 41 286 127 296 250 306 320 265 266 36 396 312 11 128 62 103 150 433 172 299 372 54 197 355 28 34 85 232 233 382 293 245 184 332 171 365 206 37 337 237 395 182 301 424 117 174 255 20 112 137 153 251 179 248 379 273 333 397 105 295 181 209 385 375 29 162 406 70 21 16 141 115 325 357 25 92 322 4 93 264 310 288 410 345 200 327 149 221 242 168 304 298 133 272 45 40 313 99 426 376 331 113 198 77 123 324 158 89 339 140 151 318 321 276 441 415 119 438 87 381 218 1 212 348 147 161 38 243 130 241 418 216 234 60 444 26 47 359 199 414 277 260 192 420 84 249 408 122 412 164 422 356 173 409 116 51 238 384 124 351 387 3 407 267 175 416 284 155 347 106 17 215 23 156 131 240 104 244 436 43 170 142 91 435 194 19 202 125 53 63 282 380 102 169 224 391 97 360 50 196 138 189 366 211 307 364 330 403 217 8 111 49 35 107 145 369 443 230 335 377 317 14 165 90 58 109 67 326 208 74 207 285 309 423 205 24 263 439 354 399 178 223 13 213 432 160 18 98 73 177 68 302 136 279 405 329 203 254 195 252 157 328 411 236 31 413 363 159 65 163 280 294 183 303 402 368 132 187 126 10 148 374 9 83 86 55 398 231 314 229 5 146 42 316 228 48 434 343 108 154 94 135 134 82 225 12 253 180 429 389 323 442 235 176 268 27 76 383 152 88 95 425 388 204 220 305 226 44 33 120 71 271 210 401 39 57 > 21 1 -0.41 10 0.06 11 0.33 12 0.36 13 0.57 14 0.23 15 0.66 16 0.66 2 -0.57 23 0.37 26 0.36 27 0.36 28 0.18 29 0.5 3 -0.65 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.73 8 -0.99 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 3 5 15 anion 3 4 6 16 anion > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0000034A00000007 > 19.5074 > 50.866 > 10680689 15 18334572443052637421 12032990 46 17749113278871005216 12186901 62 14345786150593177863 13167823 11 18271805756565851319 13296908 3 17603583036531091864 13533116 47 16128102126847981047 13583140 156 15123500415421704126 13675066 3 18333452045104577589 13760787 19 17917432055290406420 14252887 29 18113901567897523344 14386348 63 17531251659760546369 15239191 94 18411410683841787974 15537594 2 18334861593399974702 18186145 218 16008745822852151676 19026448 5 17846495963007509716 19422 9 18130503127849927598 1986462 14 14923937947073651533 20281475 54 18342733044244951444 20432913 95 18408323297802932576 20645477 70 18336255769901502206 20871999 31 14273451492451878159 22094290 60 14273452587489197021 22485316 2 18412821404235839492 22926399 37 9943806673495858019 23503953 91 18060411409163192818 23503958 8 17988637558003307519 235170 7 15285636564817602026 23557571 272 14996281401160358743 23559900 14 16486710116221753332 300161 21 18131061649808390408 351380 180 13182737009411166459 4175511 318 14345779553381148871 474 4 10519693506204058522 573450 72 17632291281159005447 633830 44 17894630348693661388 > 293.81 10.48 1.72 1.32 3.71 1.14 -0.26 1.56 -1.46 -0.21 0.34 -0.89 0.03 -1.33 > 559.983 > 180.7 > 2 5 10 $$$$