491941 -OEChem-04192407013D 45 47 0 0 0 0 0 0 0999 V2000 7.0108 0.5412 -0.4362 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -1.0972 -0.3468 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 0.3436 0.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 1.5528 0.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5194 -0.8260 -0.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -1.3663 0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 0.7355 0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1226 1.1356 -2.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -0.5192 -0.1572 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -1.8915 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.2998 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -0.8531 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -0.4606 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 0.4101 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 1.2540 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -1.0313 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -1.0154 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -0.1940 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -0.4784 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -0.4624 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -2.8133 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 2.6388 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 0.3803 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8274 1.7524 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1302 2.2350 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9056 -0.0129 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1948 1.3421 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 -2.5450 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.5166 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -1.2456 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 -1.2183 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -0.2748 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -0.2463 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 -3.3654 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -3.0124 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 -3.2022 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 3.2217 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 3.1453 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 2.6457 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 2.4430 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 0.5067 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8282 2.1091 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3158 3.3048 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7002 -0.7505 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2185 1.6958 -0.2592 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 8 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 23 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 14 15 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 491941 > 0.8 > 1 380 398 40 320 254 322 261 382 65 171 433 293 110 86 315 67 344 302 399 71 233 143 82 366 180 329 440 347 64 197 181 252 304 441 178 388 174 187 98 308 284 192 165 389 78 434 87 283 385 231 144 12 408 270 75 18 325 365 291 271 148 155 446 238 379 328 244 232 228 159 265 97 195 372 360 336 185 404 292 47 135 247 129 7 27 407 154 460 282 445 324 296 99 10 420 449 131 383 117 13 170 450 358 202 279 139 253 264 331 169 68 354 182 319 428 95 452 289 147 31 396 119 299 241 141 70 103 5 345 230 243 194 454 213 35 175 186 384 258 150 459 394 251 359 274 48 216 151 387 219 349 330 432 426 306 34 157 39 413 442 146 381 321 130 77 268 397 412 133 193 161 37 26 439 229 343 107 122 318 24 416 377 350 94 36 145 307 257 184 158 108 353 224 427 227 237 61 438 29 250 136 406 210 240 45 430 222 403 4 392 38 356 436 411 405 280 215 255 204 140 395 317 177 400 41 267 96 273 310 226 92 362 205 401 352 79 245 49 458 451 409 335 211 21 76 91 2 300 199 277 421 371 334 429 327 62 263 123 447 374 256 357 83 153 90 341 326 44 375 246 313 367 189 20 84 340 111 58 351 57 81 262 337 163 285 113 259 221 209 266 196 333 60 115 23 138 42 444 16 190 287 373 51 378 156 14 19 297 402 33 431 28 121 220 173 294 410 125 132 239 272 217 290 303 74 443 162 363 422 172 419 137 234 22 269 305 104 453 63 112 260 208 355 116 25 339 314 32 120 11 124 72 53 225 191 316 223 278 56 312 109 176 435 127 342 166 369 201 323 43 142 390 100 164 160 455 448 214 52 332 281 200 368 152 286 203 418 128 102 370 105 346 456 415 93 249 198 179 276 391 9 168 88 298 236 457 188 235 207 46 386 338 30 101 376 425 66 437 301 423 134 80 106 424 248 212 149 55 309 6 89 288 183 118 417 218 17 206 393 85 167 311 414 8 3 275 114 295 361 242 54 69 73 348 15 50 364 126 59 > 36 1 1.5 10 0.2 11 -0.14 12 0.57 13 0.44 14 -0.02 15 0.05 16 -0.15 17 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.3 22 0.18 23 0.31 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.65 40 0.15 41 0.42 42 0.42 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.42 7 -0.57 8 -0.98 9 -0.62 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 5 2 7 13 14 15 rings 6 11 16 17 18 19 20 rings 6 9 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000781A500000001 > 77.6824 > 40.614 > 10 15 15647052664075327463 10411042 1 17835519315807599674 106641 1 14273741763231434623 10670039 82 16558474102184540731 11135609 99 8718534030373063169 11991303 11 17060327553283792383 12236239 1 18131627881649705799 12643181 29 13110954336784075165 13073987 5 12180109974288158908 13533116 47 17604703353286782451 13540713 4 15287302243814737259 13540713 5 15337172797031832999 13668630 136 9799694800533484872 13673619 4 11383832666942884851 14251764 18 18040150721525685227 14394314 77 18341336574996740777 14556957 393 16415209991948972761 14931854 50 17917717885374641552 14933364 13 18412824673317673483 15064981 194 18200325449588353649 15183329 4 17132116831576099139 15188451 53 8646772196367628583 15419008 145 18189883228656560848 15461852 350 18341052999579691703 15510800 12 10879711043425023933 15690457 1 8286196141610580321 15716309 27 11241968187563309138 1577012 14 18342730823604902343 15961568 22 18409730621827951525 16989713 51 17844522413558218159 16990366 60 11243896675916431536 1754911 235 18272643542573816029 18335252 114 18201435866074907460 18335252 98 18410579500939921179 190975 80 8430312433619385044 19611394 137 18116442621390456275 20105231 36 13830120725622906501 2026 5 12606862297360028796 20281389 69 18334008368234385809 20505436 4 18413100658968562359 20691028 202 18189338034092562172 20721686 124 17917714565666395398 21033648 29 18188483700967822680 21150785 3 17203609285216800287 21298829 104 18410859832906613753 21585482 111 18264487283425295373 21792934 111 18201430378050923456 22224240 67 15936411147789406843 23559900 14 14835825335823976299 23569914 2 17468422216099056581 23576562 1 17273674616780314701 24771293 8 17967814930077515821 249057 3 17132111368483135302 2838139 119 18342733010318034989 29717793 49 16702026400637022196 335352 9 18343023303173665350 34797466 226 18060422379285276319 3711267 37 18412273834687802273 4073 2 18113060437181447291 504579 68 17132115740443311911 5080951 261 16298665101469800643 5385378 56 17967526840345273786 54076057 255 17386013914302134884 5718773 13 11024112031762423156 5758199 1 17967813838712957411 58260988 393 15140951830092397404 59682541 35 14057008234519739365 59682541 52 17632305545288968430 5969126 39 12895076197995710571 6201320 221 13325744916306561692 9962374 69 8285903645847807345 > 525.81 25.61 2.26 1.07 5.44 0.3 0.2 15.01 4.62 -1.02 -0.35 -0.69 0.09 0.44 > 1107.675 > 298.6 > 2 5 10 $$$$