300471 -OEChem-04232414133D 47 48 0 0 0 0 0 0 0999 V2000 4.7128 1.7470 1.2756 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 -1.7335 1.1692 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 1.7836 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -1.6285 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 1.3775 -0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -1.4154 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 0.6607 -1.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.6797 -1.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 0.0555 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 0.9368 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -0.8560 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.4400 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 0.4186 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 0.9088 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -0.9223 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 2.6590 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 -2.6918 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -1.5645 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 1.5626 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -0.5876 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 0.5345 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -2.8368 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 2.8226 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -1.8597 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 1.7945 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -2.9843 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.9385 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 0.7194 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -0.5818 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.0419 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -0.0289 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 2.9856 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 3.4033 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 2.5720 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -2.5733 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -3.0719 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -3.4137 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.4632 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 1.4857 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 0.2799 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -0.3486 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -3.7125 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 3.7133 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -1.9746 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 1.8848 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -3.9748 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 3.9194 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 300471 > 1 > 5 432 406 205 87 125 66 344 179 41 322 336 271 443 269 38 246 170 183 196 278 423 371 68 384 351 420 412 2 256 114 434 283 334 97 90 64 67 28 73 216 239 31 72 202 22 450 44 454 188 59 123 122 228 75 328 363 272 418 295 285 357 266 329 243 227 146 230 155 118 268 233 265 108 69 430 277 302 56 191 305 408 403 94 105 182 141 352 60 156 250 148 297 121 364 225 422 453 173 144 200 323 176 405 378 294 367 220 416 111 134 214 171 415 143 369 215 232 310 284 70 34 380 175 112 446 212 348 253 130 236 181 164 120 237 389 387 74 160 306 119 151 24 208 397 58 350 37 451 195 201 383 110 442 438 275 167 210 395 304 238 126 32 414 317 40 81 372 374 433 398 373 274 428 104 203 361 449 339 276 366 184 244 84 314 259 345 287 180 279 316 440 168 65 142 300 116 206 199 390 375 441 145 340 26 437 15 147 343 55 337 137 289 452 23 444 355 85 370 393 424 89 132 43 356 315 326 252 321 264 404 221 190 207 198 320 13 332 261 368 431 42 341 426 96 149 379 270 242 46 217 12 291 27 51 192 157 273 258 213 45 309 396 241 194 83 150 245 99 62 385 86 113 100 107 327 382 248 410 115 394 288 131 80 48 39 399 267 402 436 36 21 161 303 391 255 346 63 185 133 95 249 282 209 79 197 417 301 407 20 427 77 257 308 349 224 260 93 219 178 158 281 298 318 313 127 333 1 347 136 52 292 392 386 448 193 342 429 324 135 186 354 19 82 172 365 71 128 376 445 162 30 419 102 47 54 358 16 377 262 226 411 103 18 189 222 117 401 129 330 421 235 296 254 169 109 447 240 409 211 360 312 10 234 353 53 76 9 61 91 231 280 319 359 218 152 50 223 381 98 88 29 153 17 35 331 139 106 335 101 290 251 311 307 293 413 388 229 166 140 4 159 204 165 286 33 425 49 154 400 11 362 439 177 174 325 263 92 247 163 435 3 338 14 124 78 57 7 25 138 6 299 187 8 > 39 1 -0.38 10 0.57 11 0.57 12 0.09 13 0.09 14 0.35 15 0.35 16 0.3 17 0.3 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 30 0.37 31 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.36 7 -0.43 8 -0.43 9 0.12 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 1 9 anion 6 12 18 20 22 24 26 rings 6 13 19 21 23 25 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000495B700000005 > 85.9599 > 45.672 > 10708813 3 18262522493940471299 11421498 54 18267300013712974443 11578080 2 18122589904032106829 11595378 159 18273216425710224821 11640471 11 18410865334374351257 12156800 1 14007506691664546490 12363563 72 15574709213946062278 12467345 10 18410855438684980739 12596599 1 17967810501222727339 12633257 1 17908706124616654008 12788726 201 18272098231507500091 12892183 10 18410855473018344988 13533116 47 18261397762839706995 13583140 156 18412254052041608257 13726171 33 17560539381118386120 14251757 17 16226586560300979735 14251764 3 15481524409491138080 144659 39 18270694052143198625 14957384 54 17845925248011764560 15635459 17 16660639652695140482 15721738 202 17823429347634683499 17357779 13 16806174241826436554 17492 89 18336553737473982787 17818456 19 18199466571692454389 17921350 177 17346587565674882056 20511986 3 18336532851047723081 20600515 1 15976423243486594182 20715895 44 17835801890279724137 21427221 339 18266465304061896488 23559900 14 17630058048283128485 23598288 3 17988910159271421919 35225 105 16670540973898843110 392239 28 18053651749241102448 6287921 2 18411415090520951322 7097593 13 18337390431362313020 > 531.68 9.56 3.65 2.17 0.14 0.06 -0.59 0.15 2.19 -0.05 0.76 0 -0.07 -2.66 > 1090.597 > 308.9 > 2 5 10 $$$$