67927931 -OEChem-04192402173D 56 58 0 1 0 0 0 0 0999 V2000 0.6967 -3.6707 0.2789 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 1.5007 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -0.5917 0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 3.1188 0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 0.0173 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 0.7689 0.9591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2688 1.7386 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -1.0370 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -1.3321 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 1.0770 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0331 4.0474 -0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 3.3347 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -2.4082 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1614 -2.7327 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 -0.1357 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -0.7060 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 -0.5738 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -2.8440 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 3.8622 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 4.7450 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -3.4614 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -1.9297 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -1.4346 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 -2.8141 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7544 0.3911 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0942 0.8734 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2151 0.1965 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 0.8039 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 1.6803 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 1.4288 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 1.8010 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 0.2145 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.6301 2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 3.8806 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 5.0890 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 2.6778 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 3.0865 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 0.9325 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.3649 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -3.9043 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 4.5384 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 2.8575 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 4.1296 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 4.8077 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 5.0362 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1461 5.4849 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -4.5444 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9543 -2.3207 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -0.9196 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -3.3852 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -0.8665 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 1.1351 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 1.7966 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8990 -0.0623 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5251 -0.7280 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0843 0.8575 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 67927931 > 1 > 4 2 9 1 5 10 3 6 7 8 > 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 38 0.15 39 0.15 4 -0.81 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 6 0.37 7 0.27 8 0.1 9 0.1 > 8.4 > 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 040C7F7B00000004 > 101.5582 > 35.552 > 10693767 8 17986098626963205119 10763959 59 18261951848281472421 10930396 42 18190998168408121258 12166972 35 18201155452102753857 12173636 292 17474951407531568420 12422481 6 18120067702316097896 12788726 201 17973451997107195170 13540713 4 18189342428033971219 138480 1 18411986840951318392 14068700 675 17988077764560504009 14117953 113 18411982477897912460 14955137 171 18050320026945245523 15081414 286 18269849635291466586 15210252 30 18261118426582467726 15230672 131 17977949318189275892 15439362 3 18338234972067112556 16988056 13 18336537240409666325 20600515 1 17986969448634723706 20642791 105 17326038565278063202 20642791 239 18263103109606174678 21285901 2 17913776011677737318 21641784 216 17829071830791443246 221357 26 18338511916406486567 22149856 69 18270969059648449035 23366157 5 18189334752716370946 23419403 2 17557395740483753016 23558518 356 17973156515556537835 23559900 14 18412257346719017115 24771293 8 18201148859175032418 24771750 20 18118703220595053398 266924 87 17765143260941015679 283562 15 17905052452353244106 3178227 256 18337968787980779523 3380486 145 17762641498425780800 350125 39 18266191693492604179 46194498 28 18187080659463925077 5081480 168 18410849936953571213 5265222 85 17545611514498035924 53794403 172 18261675986594707733 6287921 2 18118131500297210221 9981440 41 17906449183732234362 > 538.68 10.36 6.21 1.23 20.14 5.07 0.1 -0.03 4.09 -8.82 0.85 -0.21 1.05 1.07 > 1122.103 > 307.9 > 2 5 10 $$$$