3580213 -OEChem-05042420153D 37 39 0 1 0 0 0 0 0999 V2000 -3.2017 -3.3627 0.8016 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -0.4911 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 2.2621 -1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 0.2161 -1.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 -1.2070 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 0.1493 0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 2.2921 0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 2.1821 0.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 0.1489 -0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 -2.6339 -1.7183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 0.5689 0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1198 0.8907 -0.8559 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5450 0.5064 -0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3327 -0.7298 0.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4800 -1.0035 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 0.9674 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -1.1387 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.1880 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -1.1440 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 0.8481 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -2.3222 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 2.8128 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3858 1.4232 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 0.3038 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 1.3139 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -1.6127 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 -1.8958 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -0.1663 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -1.9450 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 2.4591 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 -0.5010 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -1.3823 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 3.8810 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5200 0.6618 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 -0.8462 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -2.0604 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -3.4515 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 16 2 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 22 2 0 0 0 0 9 20 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 21 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 22 33 1 0 0 0 0 M END > 3580213 > 0.6 > 2 411 430 111 80 312 90 252 346 427 213 82 183 403 389 409 249 229 392 359 166 71 397 76 321 127 379 174 347 426 335 17 366 240 322 73 190 129 290 191 341 334 408 306 391 100 268 221 84 230 119 318 74 354 91 261 56 194 325 33 416 42 417 15 267 375 37 215 149 159 264 187 256 251 428 272 398 384 241 401 204 169 326 136 140 362 29 158 344 176 316 20 382 236 199 107 53 328 378 358 104 399 21 181 178 99 283 281 304 383 186 167 433 97 247 365 69 48 278 211 404 352 254 102 279 327 298 10 323 257 145 200 432 6 225 150 420 309 7 11 238 371 47 27 154 301 253 197 380 425 23 46 185 287 109 85 415 385 266 64 144 336 222 209 212 217 142 262 24 407 1 201 260 88 338 18 125 162 372 135 51 292 175 34 138 232 289 156 126 59 248 78 258 364 274 66 363 333 390 234 132 224 263 134 349 223 242 165 106 196 314 387 295 381 195 31 205 305 50 208 284 206 219 377 361 8 124 75 320 355 227 43 269 13 133 423 218 120 393 414 14 308 22 277 151 160 388 370 163 168 121 228 86 244 271 25 16 400 152 275 214 65 101 81 348 429 79 259 12 367 369 339 207 39 55 60 173 118 246 49 330 233 356 189 77 177 123 179 128 92 239 139 293 30 216 3 291 95 319 180 285 131 35 112 83 172 226 342 98 44 108 103 164 368 419 413 231 307 412 406 105 280 96 324 431 9 396 345 340 311 5 62 161 171 54 110 299 424 296 45 146 315 122 87 220 351 113 357 202 70 38 286 36 300 63 57 182 170 188 273 192 245 155 317 329 303 147 405 418 72 302 402 394 270 294 353 331 116 243 250 337 276 94 265 386 143 332 374 350 360 237 153 141 255 115 410 4 157 203 313 422 297 148 137 41 58 184 310 288 93 117 376 395 26 210 193 198 421 52 282 68 343 61 40 32 373 67 235 130 19 89 28 114 > 30 1 -0.38 10 -0.8 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 -0.3 19 -0.09 2 -0.56 20 0.41 21 0.53 22 0.47 29 0.15 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.15 34 0.4 35 0.4 36 0.37 37 0.37 4 -0.68 5 -0.68 6 0.05 7 -0.57 8 -0.62 9 -0.9 > 4 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 cation 1 9 donor 3 6 7 16 cation 3 7 8 22 cation 5 2 11 12 13 14 rings 5 6 16 17 18 19 rings 6 7 8 16 18 20 22 rings > 22 > 0 > 4 > 0 > 0 > 0 > 1 > 8 > 0036A13500000002 > 60.4656 > 76.403 > 10062212 137 18408880754535750394 10319926 262 18128794414689391922 10616163 171 18411419509773254106 11578080 2 17897975101805302804 12236239 1 18114463371046944000 12346177 29 18343574140332868462 12553582 1 18053383494090001407 12714826 92 18059303161477205571 12788726 201 18264500631444594955 13009979 54 18335143107125868816 13140716 1 18341331205727197817 13538477 17 18407759256933164033 13583140 156 17417796349868975426 13862211 1 18341889723791535271 14178342 30 18337378379905711282 14790565 3 18341066142354229945 15042514 8 18411139147683248491 15099037 8 18335136548404911210 15669948 3 18411702092787580469 16752209 62 18339913827996888529 16945 1 18342738512012768689 17492 89 18337113462007217034 1813 80 17913216643869315807 18186145 218 16081364181079485770 20279233 1 17060618893457437278 20645476 183 18335422322992018733 21267235 1 18335709312210898034 21634736 98 18263931101622134668 23184049 29 18269833275629043832 23402539 116 18200581528418447765 23557571 272 17917709085160803112 23558518 356 18188214324191226962 23559900 14 17988368075165812828 23598288 3 18339643446778577567 23598291 2 18187081767507211406 23728640 28 18412823560557576011 2748010 2 17983000452456299721 2838139 119 16879619385590999773 312423 11 18188496890316646166 352729 6 18341339933174556919 474 4 17532387541857823916 5104073 3 18340485659889664890 53777708 50 18262245537533060860 559249 180 18265045834788152482 58051976 100 18408326613470309806 633830 44 16153427238162911140 67856867 119 18262796397707828124 6992083 37 18260834743776607204 7471813 234 18125421253894519094 7615 1 18187082888446222372 7970288 3 18123184864319237194 9709674 26 18201722808270919950 > 408.22 9.15 3.18 1.14 8.47 0.56 0.29 2.94 -0.25 -4.12 -0.21 0.67 0.3 -1.41 > 874.526 > 230.1 > 2 5 10 $$$$