18752969 -OEChem-04252410143D 79 83 0 1 0 0 0 0 0999 V2000 -0.0813 -1.0118 -2.6547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -6.2784 -0.2624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 1.2004 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 2.7178 0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -2.6048 1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 1.7312 2.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -0.4533 -0.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 -0.2868 1.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 3.2371 -1.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.1980 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9766 -2.3473 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 0.0336 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -1.8531 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -1.2233 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -1.1398 1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 0.3836 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -3.7118 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0506 -2.6956 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -1.3286 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.1433 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -4.5758 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 0.7537 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 -1.3536 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -4.0716 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 -1.1683 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -1.2735 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 -1.4629 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 1.9036 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -0.0711 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8876 1.0415 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 1.6184 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5680 -0.3142 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0578 2.2327 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 0.2581 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 1.4102 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 3.0244 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -0.3670 3.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 3.0994 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 3.7729 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 3.3646 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 2.9015 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2950 0.8459 2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 3.4229 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 2.9806 -2.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -0.2610 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -2.0514 2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -1.0426 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -0.1127 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 1.2772 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -4.0925 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -2.3336 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -1.4053 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -4.7502 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -1.1076 -3.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8188 -1.3013 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -0.9589 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 0.9863 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 1.7084 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 0.9490 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6106 1.6633 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1559 -1.2076 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1994 0.5571 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 3.1297 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1215 -0.4219 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2826 3.7251 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 3.3787 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 0.5148 4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 -1.2509 4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0633 -0.4079 4.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6532 4.5729 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 3.4232 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 4.1742 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 3.5277 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 2.6883 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8304 0.8082 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0014 -0.1493 2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9907 1.2536 3.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 3.6361 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 2.8316 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 12 2 0 0 0 0 4 28 1 0 0 0 0 4 39 1 0 0 0 0 5 27 2 0 0 0 0 6 35 1 0 0 0 0 6 42 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 9 43 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 2 0 0 0 0 17 50 1 0 0 0 0 18 24 2 0 0 0 0 18 51 1 0 0 0 0 19 23 2 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 28 33 1 0 0 0 0 29 34 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 43 1 0 0 0 0 40 73 1 0 0 0 0 41 44 2 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 18752969 > 1.6 > 1 222 542 20 213 316 108 468 433 154 149 383 326 245 556 256 180 300 143 396 164 319 84 446 422 106 404 363 425 21 489 338 191 385 148 548 538 113 365 112 119 151 562 280 51 479 315 450 401 572 499 98 252 39 397 3 217 578 206 332 38 219 587 63 55 230 360 427 122 364 571 228 93 460 135 473 68 345 302 61 268 96 442 157 384 407 583 452 86 335 18 90 123 408 415 463 109 147 325 369 97 26 564 395 484 188 277 582 330 64 49 22 134 451 492 309 389 533 101 288 536 117 284 146 58 432 426 576 272 78 218 173 166 455 9 358 192 65 373 262 342 606 609 355 526 613 543 253 204 285 42 465 83 24 513 214 510 507 88 568 92 220 57 4 357 586 7 185 441 132 179 524 25 476 328 486 136 370 308 611 141 386 349 295 273 242 496 124 248 589 95 238 390 37 561 237 196 67 331 11 203 250 488 233 506 321 312 171 169 167 444 114 16 165 472 216 62 584 13 591 81 294 66 508 522 514 184 91 6 301 527 44 71 17 283 503 557 466 437 275 596 80 362 170 420 74 462 241 483 279 329 139 547 502 236 41 73 229 198 421 30 305 224 121 440 303 457 77 10 102 366 70 443 159 304 19 532 152 202 60 46 45 2 23 327 50 565 15 94 534 367 33 485 347 551 424 34 8 449 28 14 27 79 594 > 54 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 -0.14 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.08 29 -0.15 3 -0.57 30 0.3 32 0.3 33 -0.15 34 -0.15 35 0.08 36 0.14 38 -0.14 39 0.28 4 -0.36 40 -0.15 41 -0.15 42 0.28 43 0.16 44 0.16 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 63 0.15 64 0.15 7 -0.48 73 0.15 74 0.15 78 0.15 79 0.15 8 -0.66 9 -0.62 > 12.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 21 24 rings 6 14 19 20 23 25 26 rings 6 22 28 29 33 34 35 rings 6 9 38 40 41 43 44 rings > 44 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 011E25C900000001 > 161.4588 > 50.842 > 10190108 129 18265640751972057251 10581848 31 18340499889407246036 11578080 2 17988063492331334291 12422481 6 18339089275801735957 12608794 3 18197212757750448536 15439362 3 17835503943908338900 15684970 41 17322926977093597002 16112460 7 18054237522983810529 18393751 57 18337673147463343946 19246450 95 18266714954153747472 20511986 3 17275100652447040374 20764821 26 18340476863591777876 20775438 99 17976510876798598607 21033648 29 18057580219126863168 392239 28 18188211025994057385 42626532 9 17754198409029212923 469060 322 18188223064851152905 6669772 16 18268136570632168540 > 870.82 15.56 6.19 2.42 8.6 4.82 -1 -8.49 -13.25 2.46 1.92 -2.14 -0.3 4 > 1881.363 > 481.5 > 2 5 10 $$$$