15010 -OEChem-04232421133D 32 32 0 1 0 0 0 0 0999 V2000 2.8476 1.3595 -0.0752 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -0.5523 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8179 2.0660 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 2.0339 0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.1157 -0.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 1.2781 0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -0.6061 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0505 -1.1173 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 0.7935 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -0.3859 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -0.8641 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8369 -2.3269 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 -2.0738 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -2.8052 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 0.7279 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 2.5882 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -1.3007 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 1.5106 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.7566 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 0.5444 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -2.9086 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -2.4555 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -0.6959 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -3.7469 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 0.6205 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -0.1925 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 1.5806 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 0.1507 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 0.1130 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 3.3283 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 2.5571 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 2.9323 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 15010 > 0.6 > 1 399 164 366 153 286 482 139 36 424 23 394 135 441 302 234 314 477 169 478 76 306 143 215 227 212 288 367 386 360 161 160 117 470 242 479 315 144 374 375 198 63 197 210 439 332 342 125 372 434 150 341 40 422 178 282 370 404 385 440 66 118 231 368 467 30 334 42 121 380 244 79 236 199 362 159 94 18 260 241 421 49 106 317 338 487 412 340 417 74 253 355 185 275 277 265 403 10 255 72 223 305 112 365 272 116 364 115 405 336 395 414 257 166 359 436 205 476 398 312 267 107 250 201 26 474 473 19 471 122 8 170 97 87 438 105 469 379 224 415 222 423 324 172 452 45 269 304 158 123 274 61 228 171 443 293 101 82 128 373 285 88 458 383 187 259 130 62 447 22 209 308 142 51 200 490 184 21 294 83 480 258 211 472 442 485 29 351 175 262 295 71 221 300 307 349 188 290 416 256 77 357 189 13 167 339 148 59 138 298 132 488 254 162 419 444 397 216 268 89 400 43 206 238 11 408 361 354 24 328 393 114 152 433 111 176 140 432 425 381 78 53 320 410 237 15 456 462 491 426 378 173 492 163 194 240 235 455 429 20 448 181 182 47 453 322 384 316 297 249 44 279 376 270 203 186 335 149 346 69 387 154 463 35 251 486 48 493 96 321 33 202 243 466 70 91 28 483 92 232 327 17 333 311 64 192 266 363 93 303 273 31 4 54 124 296 68 445 84 80 58 129 263 345 233 103 168 214 459 126 411 156 431 246 407 402 213 230 247 484 86 208 190 195 220 60 141 356 309 289 229 207 99 248 136 468 299 55 301 12 218 50 454 38 271 325 391 65 465 287 73 146 85 14 475 344 457 46 75 226 120 34 252 204 104 278 219 318 5 16 98 131 245 446 291 428 180 27 331 396 390 183 196 310 174 450 261 401 464 52 337 225 377 41 489 283 179 119 39 319 95 32 461 67 90 348 313 137 127 280 352 388 371 57 134 353 100 264 239 409 9 323 217 369 56 157 151 435 276 281 350 284 193 481 102 25 389 392 147 81 382 177 6 326 430 406 133 37 330 418 358 3 7 109 110 451 427 165 449 347 292 343 2 329 420 437 113 155 108 145 413 191 460 > 23 1 1.33 10 -0.15 11 0.2 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.27 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.42 24 0.15 25 0.36 26 0.4 3 -0.65 4 -0.65 5 -0.76 6 -0.9 7 0.42 8 -0.14 9 0.27 > 5 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 8 10 11 12 13 14 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00003AA200000001 > 35.9735 > 40.616 > 10382601 240 18041282062966382856 10465860 228 18337954480642446898 10980938 120 18339362942400827745 11769659 78 8430314628026004383 12403260 363 18266726064522257718 13464514 151 18341342119218056158 13764800 53 18190470552074217090 13878862 14 17755853122843232141 14123255 52 18410579457314579521 14178342 30 18186526514087900155 15342168 16 18260836998877050549 15534591 1 18272373083460192983 15775835 57 18341054034186566957 16945 1 18126565845541588822 1741750 31 18410856594073666867 18186145 218 18409446947110196822 19765921 60 18343582932447421651 201361 129 18337394829366450563 20304884 271 18341053015988966091 20510252 161 17903643221674332986 21041028 32 17326331026332606859 21524375 3 18337379539172360494 21665062 11 17906180546755766385 22182937 141 18339372966849144153 22854114 111 18264773164562606521 23598291 2 18128804275396096431 25 1 18410579470035840830 2748010 2 18187092779413702246 305870 269 18407757023513305418 474 4 18335979796582536865 6333272 397 18335423525319072107 633830 44 18411421708874975356 7364860 26 18197215854184608646 7615 1 18127949959230179991 7832392 63 18272369715994699837 81228 2 17609226992888891314 84936 182 18342173328259479393 > 305.55 6.95 3.12 1.08 2.81 0.29 -0.08 -6.95 0.68 0.02 0.81 -0.15 -0.04 -0.89 > 603.132 > 183.6 > 2 5 10 $$$$