58592903 -OEChem-04202412083D 50 53 0 1 0 0 0 0 0999 V2000 3.6895 -0.3737 -2.5047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 2.5246 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 1.9331 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -1.4795 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 -2.8875 0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 -2.2353 1.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -0.1093 -0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8929 -1.0899 -1.5626 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3456 -0.7988 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -1.7494 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -2.4310 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 0.5551 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -1.7212 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -0.1594 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 1.8785 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 -0.7682 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -1.0797 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 0.4495 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 2.4876 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.4430 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 1.7730 1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -3.0763 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 -0.1501 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 1.3538 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 1.0566 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 2.7486 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 2.9056 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 0.6893 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -1.8859 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -0.0470 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -1.5301 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -2.4758 -3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -0.9914 -2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -2.8133 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -3.2889 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -1.0129 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -1.1981 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 2.4453 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 -0.1085 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 3.5177 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 0.6320 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3013 2.2465 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 -4.0053 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 -0.3663 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 3.7272 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 2.0120 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 2.8044 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 3.5329 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 3.5414 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 2.4177 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 36 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 10 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 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 58592903 > 0.8 > 1 53 36 33 32 23 31 50 40 47 42 37 7 28 14 29 38 4 21 16 26 13 48 30 18 34 45 44 6 15 41 25 51 3 35 43 20 22 5 8 17 39 12 55 19 49 27 46 2 24 54 52 11 10 9 > 34 1 -0.68 11 0.37 12 -0.14 13 0.41 14 -0.15 15 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.47 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.36 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.14 8 0.28 9 0.37 > 5.2 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 4 5 13 cation 3 5 6 22 cation 6 12 14 15 18 19 21 rings 6 16 17 20 23 24 25 rings 6 4 7 8 9 10 11 rings 6 5 6 13 16 17 22 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 037E0E8700000001 > 116.7927 > 50.927 > 10074138 170 17967819388016445971 10319926 262 18334572460844546946 10928967 22 13984927538142559424 11049842 53 17895773806960398294 11112241 14 18060695096365111233 11595378 159 17530970232418755708 11725454 13 18200580480314746946 12035758 1 18260559948259694601 12107183 9 18189882146551279186 12128747 34 18189043223627486858 12403259 118 18267856367181977296 12403259 415 18272944838117683014 12422481 6 18336828684047460816 12596602 18 16298384699538288704 12633257 1 17894632564791518956 12788726 201 17026872819706175243 12892183 10 18115858767541275346 13103583 49 13696146220243927757 13402501 40 18341606031731115360 13583140 156 18411128169820920290 13726171 33 18046657700143730780 13911987 19 17273980323202425896 13965767 371 17388531614786273101 14081887 123 18260551125589785575 14178342 30 18040436632819140674 14251764 38 18341048626638443328 14932701 244 14977115986017821748 14950920 106 17534318305892946848 15297060 5 17975169528162456455 15324884 4 18126597637064016383 16110190 28 18187924045028288752 20642791 13 18411139173769634551 20715895 44 18201154360717253008 21033648 29 18058997497877602696 21591340 35 17184172956254264052 22182313 1 18201454613559824862 23557571 272 18264229013480982687 23559900 14 18263662674846091382 24771293 8 18410578410017961409 2838139 119 18130777962849617400 3187 122 18044371858138603725 34797466 226 17417532415718069341 350125 39 17464550702296587399 469060 322 17913477219234490879 5081480 168 17058123006610879580 508706 21 18408604781374943533 5104073 3 18262242106265635939 7064713 232 18334299755737581693 7399639 24 18200604712335959015 7808743 9 18041864855478541892 9862522 239 18057874947902637110 9981440 41 18343014514763814451 > 523.1 11.68 3.61 1.94 5.15 0.3 -0.89 8.76 5.14 -2.73 0.34 1.27 -0.28 3.35 > 1140.198 > 281.4 > 2 5 10 $$$$