2803133 -OEChem-03292408083D 60 63 0 1 0 0 0 0 0999 V2000 2.9770 1.6802 -0.0326 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -4.7766 -0.5168 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -0.2275 1.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 2.4797 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 2.3185 1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4337 0.8191 0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -2.2325 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.7724 -1.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 -0.8725 -0.4662 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8067 0.1350 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9099 -0.0076 -0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 0.0768 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3556 -0.4305 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -0.3440 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -1.1729 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -2.5899 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -1.5014 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -0.7955 -1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 1.5764 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 0.3697 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -3.1563 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 2.3467 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 2.1338 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 -1.7092 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -0.0760 -1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -0.2319 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -1.1231 -1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -1.2791 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 3.6730 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 3.4602 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 4.2297 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.6328 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 0.0862 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 0.5716 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -0.9038 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.8098 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 0.7156 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 0.4575 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -1.0687 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 0.5488 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9909 -0.9210 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 -1.3957 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -2.1330 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 -3.5267 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -2.7082 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 -1.7020 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -1.4559 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0475 -0.8978 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -1.5998 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 0.1499 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -3.3541 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 1.9272 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 1.5524 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2398 0.3759 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 0.0923 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -1.4632 -2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 -1.7542 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 4.2718 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 3.8935 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 5.2622 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 20 1 0 0 0 0 2 21 2 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 22 29 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 2803133 > 1 > 1 305 20 348 209 243 330 253 291 32 222 24 173 432 391 166 329 263 97 365 270 195 136 368 128 69 304 302 149 201 435 370 71 392 121 57 449 404 249 129 186 51 286 25 281 310 182 163 452 303 33 456 406 458 224 160 45 227 196 50 386 411 172 409 383 246 361 12 258 324 280 99 66 177 301 317 451 96 110 296 295 242 293 279 59 27 431 75 216 215 184 443 448 102 381 256 47 275 233 289 38 164 364 353 377 141 322 267 205 434 2 85 384 159 111 278 218 109 430 74 274 105 351 161 211 213 313 268 393 228 266 226 297 187 138 333 357 63 193 42 273 400 144 49 37 355 143 272 265 15 284 56 259 346 363 73 212 343 441 405 314 55 94 415 106 375 374 457 244 369 376 101 70 207 238 288 328 198 237 114 91 394 30 461 423 248 199 202 79 341 232 378 206 413 116 65 429 417 137 323 462 422 339 142 4 320 308 269 154 168 453 334 44 307 446 62 8 225 252 460 321 148 169 231 250 197 397 230 327 180 292 463 419 147 311 156 204 447 83 107 76 359 200 41 287 312 358 277 251 420 181 261 254 64 455 360 220 389 208 427 210 98 157 399 245 283 122 155 356 123 58 316 192 425 390 67 439 39 22 175 151 219 354 260 271 48 140 165 428 336 332 418 247 240 235 276 179 87 342 28 120 388 459 46 81 125 183 5 100 450 103 385 338 19 442 264 347 82 78 171 53 223 436 145 380 124 403 335 438 6 118 315 362 16 170 285 162 167 131 189 331 92 9 366 158 437 398 299 132 300 139 325 440 133 152 60 298 290 127 88 217 61 402 117 54 396 367 352 454 185 108 241 214 146 7 178 372 68 319 89 410 236 229 433 337 408 234 294 221 77 18 387 426 113 36 262 134 52 11 203 115 424 239 395 407 72 126 326 318 401 255 21 95 174 445 86 306 153 349 412 34 416 112 90 350 190 309 93 188 176 414 17 345 43 421 382 29 84 379 130 13 191 373 23 257 135 340 194 40 282 444 3 26 14 371 344 31 150 80 35 104 119 10 > 37 1 1.45 10 0.42 11 0.36 12 0.36 16 0.3 17 0.28 19 -0.14 2 -0.38 20 -0.01 21 0.5 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 4 -0.65 5 -0.65 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 7 -0.66 8 -0.55 9 0.3 > 8.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 19 22 23 29 30 31 rings 6 20 24 25 26 27 28 rings 6 3 7 9 10 16 17 rings 6 6 11 12 13 14 15 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 002AC5BD00000001 > 88.654 > 45.691 > 11595378 159 18262243347136468278 11763715 3 17902242439418029246 12107183 9 18263074419435439482 12107698 1 18114190756408521089 12422481 6 18130245824996904530 12633257 1 17987812928286889960 131258 38 16742292938196747139 13402501 40 18270963444939490169 13583140 156 17988633134387400946 13726171 33 18123223257406273740 14117953 113 18410291377005618701 14844126 61 18335699468525508097 14950920 106 17603877748596866450 17349148 13 17203341039172008002 17818456 19 18408885174483937572 21033648 144 18058446680832251940 21033648 29 18058432267191091144 21133410 52 16398297617786664012 21987440 362 17685216071546351604 22182313 1 18058185950484193494 23522609 53 17822308864303898500 23559900 14 17845675680853713238 238 59 17838341775071436469 3117164 225 18410848829453225786 4107672 100 18337125488495141798 4409770 3 18410570678485588687 460360 51 18337117757042851182 469060 322 17619349148652497243 508706 21 18342461430391787972 6086070 43 17059473172688233858 9862522 239 18130784568498873246 9981440 41 18337953373137126611 > 613.11 12.62 5.06 1.65 20 0.05 -0.34 -2.42 -3.26 -8.68 1.05 0.35 0.63 0.42 > 1277.908 > 348.7 > 2 5 10 $$$$