3474 -OEChem-04252405273D 43 45 0 1 0 0 0 0 0999 V2000 5.9539 3.5710 0.9840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 0.1475 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 0.4147 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3399 2.8792 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 0.5821 -1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -0.5976 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.8450 -1.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -0.6561 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.3583 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 -1.5934 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -1.3895 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2885 0.2215 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3667 1.5169 0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9679 1.3583 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -1.7563 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 1.4850 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -2.8099 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 -0.1352 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -2.3912 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 1.2295 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 2.7988 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 -1.8021 -1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 2.4780 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -3.8118 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 -3.6024 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8024 2.3498 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.3420 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3426 1.4742 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 2.2069 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 1.3035 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 -2.5536 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 1.6177 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -2.9953 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -2.2667 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 1.1388 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 2.8038 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4625 3.6797 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -2.6342 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 3.3414 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -4.7529 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 -4.3835 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2006 0.4233 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7364 3.7055 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 12 2 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 0 0 0 0 20 26 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 3474 > 1 > 1 87 117 472 596 359 532 477 579 551 222 193 662 438 506 421 19 147 514 688 588 344 441 246 583 501 420 328 8 254 358 288 482 539 194 43 658 143 569 589 437 339 650 527 369 100 513 92 450 317 590 412 28 331 271 136 526 631 486 592 632 154 36 575 593 398 281 466 298 72 177 24 556 660 235 368 516 55 113 227 27 370 479 546 618 508 458 322 423 261 239 641 66 457 46 21 2 231 162 63 657 126 661 39 25 547 523 653 134 232 178 550 38 23 122 65 291 48 212 34 20 607 3 367 311 213 163 5 248 51 31 96 142 577 6 9 196 22 330 159 507 17 29 61 70 624 174 272 167 16 35 535 187 287 211 118 168 384 690 69 440 463 > 37 1 -0.18 10 0.1 11 0.09 12 0.31 13 0.28 14 0.28 15 -0.15 16 -0.15 17 -0.15 18 0.63 19 -0.15 2 -0.43 20 -0.15 21 0.28 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.4 3 -0.68 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.57 6 -0.6 7 -0.62 8 0.1 > 7 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 10 11 17 19 24 25 rings 6 7 8 9 12 15 22 rings 6 9 12 16 20 23 26 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00000D9200000001 > 92.9075 > 55.862 > 10165383 225 18042416737422898334 10319926 262 18263070180666637458 10493431 412 18334012800719652629 10675989 125 18269274573646250440 12107183 9 18188752995480430168 12403259 118 17975967980580738080 12403259 415 18269003144982919694 12925494 130 18195240246490868089 13383665 225 17972619928296255604 13540713 4 18268726046504459462 13726171 33 18118411880686157416 13944108 23 17761777260938112365 13955234 65 17972598780468672731 13965767 371 17822279159318379710 14565420 104 18260827051922437273 14747281 78 18057909998735484756 14790565 3 18265896865646958921 17980427 26 18266720446673828422 20642791 13 18191865836852042775 20715895 44 18411979152854779520 21033648 29 18334018297977455545 21049683 118 18187914084708369419 23557571 272 18191311678849384062 23559900 14 18341616993395035318 23569914 152 17484825735446572300 23845131 108 18187366485601430115 2747138 104 18043266806826553603 283562 15 18118112800633063539 2838139 119 18341326717438855117 495365 180 17989479732628896242 5104073 3 18114735032092059610 53794403 172 18262244433637555661 57527585 21 17835793471394043540 633830 44 18341602686431198167 7808743 9 18263074560462803201 9658208 31 18261686912538217407 > 503.5 14.93 4.71 1.12 11.61 0.76 -0.08 -19.84 -0.53 2.23 1.79 -0.86 0.42 3.25 > 1082.135 > 276.2 > 2 5 10 $$$$