20834598 -OEChem-05132410283D 47 49 0 0 0 0 0 0 0999 V2000 3.6008 -1.3865 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -2.1380 1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 0.5618 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -2.1880 -0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -0.3657 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -2.5313 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 -1.3123 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -1.6811 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 2.0435 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -2.0182 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 0.6800 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8354 4.5739 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -0.7621 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -0.7457 -1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 -2.7047 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 2.2397 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 3.0684 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 3.5195 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 4.3481 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -2.5867 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8851 0.3705 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 0.3870 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 5.9421 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3705 0.9451 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -3.6152 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -3.0001 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 -1.6441 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 -3.1685 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1259 -3.1353 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -2.0572 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.1755 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -3.7218 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7046 -1.2011 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 -1.1708 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 1.4577 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 2.9074 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 3.6845 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 5.1608 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1395 0.8050 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 0.8350 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 6.0777 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 6.1085 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 6.7113 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0022 1.8272 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -4.6740 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -3.4844 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.7762 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 20834598 > 1 > 1 27 36 9 14 32 38 29 19 10 26 3 33 24 28 13 15 35 8 22 16 31 18 37 5 21 11 12 30 4 23 17 7 6 25 20 2 34 > 42 1 -0.28 10 0.62 11 0.54 12 -0.14 13 -0.15 14 -0.15 15 -0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.01 3 -0.57 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.44 7 -0.14 8 0.12 9 0.09 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 20 25 26 27 rings 6 7 13 14 21 22 24 rings 6 9 12 16 17 18 19 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 013DE92600000001 > 73.6568 > 40.598 > 10411042 1 18338520712030471378 11297750 10 17608401208343977050 12166972 35 18201995517794398907 12293681 160 17969503705969099203 12788726 201 18045784485978923586 13004483 165 18267016151141012138 13009979 54 17846777404263006563 13590594 115 18267026059466540305 13690498 29 17553223012363605134 138480 1 18411140255636812194 14068700 675 17987508218101896249 14363568 33 18336557083331958017 14508225 48 18341047398562289054 14955137 171 18265913388402250451 15081414 286 18411422817050494322 15198563 99 18051980212431205092 15439362 3 18338514248373975965 15664445 248 18336816568403206954 15775530 1 17754194281027785474 16087824 20 18050853213292756849 16988056 13 18336813230486130845 18785283 64 18264208187047147930 21285901 2 17700696159825320119 21641784 216 18124049944204934238 21796203 349 17834440806131441553 23559900 14 18340201990026474688 23929065 36 17833246650962870794 24771293 8 18200861938380166058 24771750 20 18119262898031269460 4017518 198 17842275063530545676 5171179 24 18270664373344520537 532947 4 18196096766649194270 6443956 14 18409729582281802676 7164475 11 17978507525622953190 9981440 41 17689993857390100953 > 528.08 10.27 7.27 1.04 7.37 11.12 -0.01 -6.54 2.45 -11.12 0.64 1.05 -0.3 0.66 > 1145.936 > 287.5 > 2 5 10 $$$$