60193895 -OEChem-04262411343D 54 58 0 1 0 0 0 0 0999 V2000 -4.3555 0.8095 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -2.3565 2.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -0.6736 -0.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 3.7174 0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 -0.1002 0.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -1.6255 0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 1.6477 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 2.9537 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 2.5185 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 1.1536 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 0.4920 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -1.2763 0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0536 -0.8050 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 -1.4158 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4797 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -0.1362 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -1.3757 -2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -1.6925 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -0.8709 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 4.7543 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 -1.9521 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 1.4488 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -3.0737 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -1.2887 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 1.0434 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -0.3053 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 -2.0704 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 3.1618 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 3.0740 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 2.4496 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 2.3701 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.9399 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 1.9087 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.9916 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 -2.2648 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 -0.4224 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 -2.1861 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -2.7141 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.9430 -2.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 5.1980 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 4.3994 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 5.5578 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 -1.2734 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 -2.8384 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 2.5076 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -3.4271 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -3.4335 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -3.4449 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -2.3498 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 1.7980 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -2.7806 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0962 -2.1812 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5979 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 -2.5128 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60193895 > 0.8 > 1 8 5 4 3 7 6 2 > 35 1 -0.57 10 0.3 11 -0.16 12 0.48 13 -0.33 14 -0.1 16 0.63 17 -0.2 18 -0.2 19 -0.15 2 -0.68 20 0.27 21 0.28 22 -0.15 23 0.26 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.69 45 0.15 49 0.15 5 -0.66 50 0.15 51 0.4 6 0.05 7 0.16 8 0.21 9 0.21 > 5.8 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 6 cation 4 4 7 8 9 rings 5 6 11 13 15 19 rings 6 15 19 22 24 25 26 rings 6 5 7 10 11 12 13 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C6700000001 > 84.2788 > 50.929 > 10165383 225 17313101922366966663 10693767 8 18129925892967941735 10930396 42 17907256131738474528 11045515 52 18411411830503344581 11115154 58 17917415567934629245 11227688 84 18409736178851591699 11578080 2 17316195036742176269 12160290 23 17909861775973426280 12166972 35 17822300122958728510 12293681 160 18189042106603582833 12403260 363 18337390444848276636 12553582 1 18408598158857074633 12788726 201 18192706748350980425 13140716 1 18264226806015141608 13149001 5 18043243750824494243 13583140 156 15864075394215214032 13911987 19 18262528116480079422 14347332 77 18268707213062187222 14508225 48 18411133649808871396 14537116 161 17474328771394050125 14790565 3 17836649626339770473 14910302 57 17488477273543862478 14955137 171 18338253647069751457 15439362 3 18050839224505341133 16752209 62 18336543833584787850 16945 1 18191041018431221266 17349148 13 18260822666623846514 17357779 13 18410009978636088004 200 152 18343301474545195134 20775438 99 17192597891161507351 21236236 1 18266183834071113156 221357 26 18337657716257409263 22182313 1 17610898272633422705 22907989 373 18115610196018713348 23175994 123 18263088858704005699 23402539 116 18342175561658440318 23419403 2 17826520160745866547 23558518 356 18047195141937227202 23559900 14 18261395581175584272 238 59 18050274071238218039 23929065 36 18123445234543138688 2748010 2 18265341779351025256 283562 15 18411136892661660456 3286 77 17060616728799039362 350125 39 18120944906088206408 46194498 28 17975386313016962229 532947 4 18052816133284405336 59755656 520 17603873260757351883 70251023 43 18272081691304002894 9709674 26 18267316339411323366 > 523.1 9.43 4.21 1.51 7.46 4.88 -0.06 -6.98 -4.78 -0.32 0.04 -2.17 -0.93 -0.28 > 1139.337 > 288.7 > 2 5 10 $$$$