22997401 -OEChem-04252422413D 47 50 0 0 0 0 0 0 0999 V2000 7.5016 -0.5318 -0.0714 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 4.7874 -0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 -1.3300 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -3.7576 0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 2.1794 -0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 0.9191 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -1.4845 0.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 2.7240 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 3.1807 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 0.9279 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 3.7872 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 4.2200 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -0.2201 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -1.4398 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -0.1855 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.3030 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.6107 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -1.3709 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -2.5846 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -0.3586 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 0.6944 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -1.4654 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 0.6409 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -1.5190 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 -0.4659 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2266 -0.0429 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -4.3907 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 1.9368 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 3.1675 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 3.6660 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 2.7085 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 3.3477 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 4.2769 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 5.0300 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 3.7824 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 0.7820 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -3.5705 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 1.5664 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -2.2976 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 1.4677 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 -2.3865 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 0.5696 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 0.4633 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 -0.2003 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -3.7391 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 -4.6545 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 -5.3075 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 22997401 > 0.8 > 1 3 4 2 5 > 31 1 -0.18 10 0.41 11 0.28 12 0.28 14 0.31 15 -0.15 16 0.62 17 -0.15 18 0.08 19 0.08 2 -0.56 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 10 cation 3 6 7 16 cation 6 13 14 15 17 18 19 rings 6 2 5 8 9 11 12 rings 6 20 21 22 23 24 25 rings 6 6 7 10 13 14 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015EE99900000001 > 114.706 > 45.853 > 10319926 262 18268131099608867794 10411042 1 18194120943774857827 1100329 8 18338240478842180177 11045515 52 18337109093729324483 11056379 131 18410864231052949094 12390115 104 18196945361745209440 12403259 226 18342172328001662752 12788726 201 18261386724198724451 13140716 1 18337114591097637355 13540713 5 17552372377253367899 138480 1 15960616518080448073 140371 6 18336839644545017670 14068700 675 18261674878413868212 14508225 48 18196360627865310863 14790565 3 17618507575675776608 14955137 171 18191040078297964587 15042514 8 18410015463610297811 15131766 46 15552733370259160696 15230672 131 17903928747702684830 15361156 5 18336000743729370566 16087824 20 18410011002099288613 17980427 23 17417547898921989489 19427546 20 18408328765987546348 20510252 161 18340202999111895088 20600515 1 18058188244228746817 21049683 271 17684939385173170076 21236236 1 18339643326223911984 21267235 1 18336835306576041674 21796203 349 17614037343597179642 22182313 1 17845943927388862510 23366157 5 17468473063825255539 23402539 116 18341047518605615166 23557571 272 18342178834882416876 23558518 356 18261682467621352674 23559900 14 18341327877365056434 23845131 108 17761222016314341017 23929065 36 18267000844040573880 255183 313 18196953092802432929 283562 15 18336264544382427507 3091708 16 9203934312032506537 3178227 256 18263098733752009979 335352 9 18410293644821995695 3380486 145 18338812194660861579 350125 39 18410579457420431856 4409770 3 18335412435998415661 469060 322 16805894987210960621 59755656 215 18340771455630413566 59755656 520 18122628245405261100 6700243 42 17912682148516875620 7164475 11 18335707169686959620 7226269 152 18333167275692648771 7399639 24 18128524046381888040 77188 2 18122626316716726469 > 524.97 12 5.58 0.9 22.08 3.53 -0.13 -5.99 -0.25 -9.86 -0.59 -0.3 0.54 0.58 > 1140.111 > 288.9 > 2 5 10 $$$$