53428511 -OEChem-04262411233D 45 48 0 0 0 0 0 0 0999 V2000 4.6406 2.8588 -0.9006 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 2.5918 0.9042 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 -1.2761 1.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 2.5690 -2.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 2.1997 2.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 3.5564 -1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6272 3.4409 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 3.3304 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1731 3.1716 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -3.0089 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -0.5638 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 -1.2510 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -0.6919 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 -2.4219 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -2.4640 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 -1.3801 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -1.1631 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -1.2475 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 0.7025 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 1.2830 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -2.5172 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -0.6516 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -3.0977 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 0.5315 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -3.1407 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -2.6034 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 1.0687 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 0.6071 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 -0.8245 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 0.3920 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -0.6400 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -0.7254 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -4.0246 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 1.2274 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 -3.0719 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -4.0785 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.0567 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -4.0889 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -3.1495 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 1.0499 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 -1.3371 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5584 0.7869 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -0.7092 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 3.3717 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1957 2.9634 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 21 1 0 0 0 0 12 22 2 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 28 2 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 28 1 0 0 0 0 23 36 1 0 0 0 0 24 27 2 0 0 0 0 24 37 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 27 30 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 29 41 1 0 0 0 0 30 42 1 0 0 0 0 M END > 53428511 > 0.8 > 2 8 38 1 31 35 30 17 7 9 26 33 32 27 14 16 10 18 25 12 22 4 34 20 11 37 13 36 15 28 24 39 3 5 23 29 21 19 6 > 41 1 1.49 10 -0.6 14 0.1 15 0.1 17 -0.15 18 -0.15 19 -0.15 2 1.49 20 -0.01 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.45 44 0.5 45 0.5 5 -0.68 6 -0.65 7 -0.65 8 -0.65 9 -0.65 > 4 > 15 1 10 cation 1 10 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 6 7 anion 4 2 5 8 9 anion 6 11 12 14 17 21 23 rings 6 11 12 19 20 22 28 rings 6 13 15 16 18 25 26 rings 6 13 16 24 27 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 032F411F00000002 > 90.2647 > 76.288 > 100830 2 18412554201515152985 10439779 11 18194953270251583328 10917259 69 18411708678096779732 12107183 9 18336252471683565442 12422481 6 17751085700395936341 12975358 362 17626970586191702073 13383661 66 11740690234190282565 13885169 86 18340773646210927409 14117953 113 18196089949977426940 14251764 75 18341342119297417841 14556957 393 18057302055289967071 14739800 52 17982153820044918384 14790565 3 18410575114738406007 14932702 115 17917710227237255513 15064981 113 17775563152517244502 15064981 194 18337393850388863743 15238133 3 18273209794776585610 15250474 111 18412255151500059821 15289351 153 18125428955900548312 15475509 8 18338522942131562310 15513586 35 18267315394697958137 16112460 7 18334573568629623876 16120349 67 17971775495430414084 1768 23 18271259243842597417 19302320 297 18263650567312145673 20511986 3 18339342120177674795 21033648 144 17750499844891633262 22122407 14 18334860532257781099 23559900 14 17631456665686901350 245318 6 18187659027822301509 24771293 8 18338782487126157074 249057 25 18338784689147017727 3103668 31 16969991364255600758 3472631 163 18271524204749273575 34797466 226 16128087978761691851 3552219 110 18264485260796087471 38570 142 18188224186043125110 44280116 191 14039593928809149579 44802255 64 17127625512157079860 474 4 18187918508467193818 5104073 3 17749942388496685346 57724786 102 18335703806115838254 6034566 193 18272664428677802059 6058803 2 18338780286800842702 6371009 1 18338779178698084981 6608658 132 18129653240259504975 6700243 42 17343520073982947871 7808743 9 18201711822172065491 > 579.02 16.59 4.97 1.53 2.67 2.33 -0.04 14.49 -1.36 -0.21 0.31 -0.15 0.45 -6 > 1265.973 > 314.2 > 2 5 10 $$$$