71267819 -OEChem-03292403513D 38 40 0 1 0 0 0 0 0999 V2000 -2.2688 0.1313 -1.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -0.6012 1.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 -0.5132 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 2.7493 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.1464 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -1.9530 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 1.1802 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -0.1683 0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 1.5732 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -1.3597 0.6309 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7771 -1.1229 -0.6709 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9003 -0.8042 0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5602 0.4050 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4936 1.7454 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5378 -0.0899 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -2.2426 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -0.6109 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 0.2738 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 1.9402 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2959 0.6986 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 -0.0848 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -2.4088 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -1.8924 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4281 -1.5471 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 0.4855 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 2.0017 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 1.7509 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -1.0425 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 -0.1346 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -3.2200 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 3.5938 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.1497 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 2.9873 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 1.5035 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 1.1581 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 -0.8871 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 -0.5423 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 0.5729 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 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 21 38 1 0 0 0 0 M END > 71267819 > 0.8 > 1 30 9 27 6 14 24 4 3 31 5 19 25 15 12 17 20 8 23 28 21 10 13 7 16 29 26 18 22 2 11 > 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 20 0.37 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.15 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.87 9 -0.62 > 5 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 9 19 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 9 15 17 18 19 rings > 21 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 043F75EB00000001 > 52.4689 > 76.743 > 10366900 7 18188493583260536563 10608611 8 18410293571575020749 12077114 3 18408318882856152885 12236239 1 17132120138838268447 12403259 226 18055626480556221169 12403259 415 18201994456457526472 12507557 5 18342739653977996033 12633257 1 18188789343403657563 13140716 1 18125443256832647650 13288520 33 15719389551104395258 13583140 156 17531511161737454279 13675066 3 18343018934748638130 14466204 15 18411130312861778136 14790565 3 18410857690044948204 15196674 1 18340765940733695094 15219456 202 18410295766097807999 1601671 61 18411698764752538932 16945 1 18341046401897891295 18186145 218 17917998316695235430 19049666 15 18189903024239539451 19784866 170 18410009901790919910 200 152 17917705834107832839 21033648 29 18130491007774433432 21279426 13 18268994177154542110 21524375 3 18130226081000849599 22182313 1 18271536282117954886 23402539 116 18187359978509431959 23493267 7 18187076252558064056 2748010 2 18270123379205400591 350125 39 18055634172742934687 5104073 3 18264491689174615258 7226269 152 17917991690046209200 > 383.79 10.5 2.15 0.98 11.91 0.56 0.2 1.82 2.22 -1.05 -0.4 -0.91 -0.12 0.83 > 820.631 > 209.7 > 2 5 10 $$$$