44263561 -OEChem-05082423013D 56 58 0 1 0 0 0 0 0999 V2000 4.4708 2.9596 -0.5771 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4334 0.4549 -1.1663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 -0.7270 -1.8968 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.2362 -2.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -0.0007 -2.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -1.3258 2.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 0.6775 3.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 0.1878 -0.5610 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3174 0.9564 0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6816 -0.4535 0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4139 2.3716 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 0.1449 1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.9171 1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 3.0931 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -0.2089 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 4.5050 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 -2.0914 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -0.1042 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 1.0956 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 -1.2883 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 5.2381 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -2.0387 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -3.2213 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 1.3207 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 -1.0632 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 6.6538 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 0.2414 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -3.1160 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -4.2984 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 -4.2458 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -5.3981 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 0.4574 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -1.5244 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 2.3511 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 2.9470 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 1.4228 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 3.1533 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 2.5221 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 4.4522 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 5.0717 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 1.9397 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 -2.3101 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 4.6891 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 5.2796 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5335 -1.1733 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -3.2928 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 -1.9162 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 7.2397 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1693 6.6482 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 7.1590 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -3.0645 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -5.1749 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -1.5236 3.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -6.1047 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -5.9239 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -5.0632 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 6 53 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 26 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 29 2 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 44263561 > 1 > 1 10 6 45 44 3 23 46 19 42 8 15 50 33 48 9 29 22 43 21 25 13 30 41 51 52 39 17 28 34 2 47 14 4 11 40 32 16 56 35 27 7 36 12 5 24 38 20 49 26 55 57 18 53 37 54 31 > 35 1 -0.18 10 0.64 12 -0.12 13 -0.29 15 -0.14 17 -0.01 18 0.71 19 -0.15 2 -0.18 20 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 27 0.18 28 -0.15 29 -0.15 3 1.45 30 -0.14 31 0.14 36 0.15 4 -0.65 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 51 0.15 52 0.15 53 0.5 6 -0.65 7 -0.57 8 -0.85 9 0.49 > 8.6 > 10 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 18 anion 4 11 14 16 21 hydrophobe 5 8 9 10 12 13 rings 6 15 19 20 24 25 27 rings 6 17 22 23 28 29 30 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3688900000001 > 53.3112 > 50.818 > 10764073 3 12745682245683057574 107951 10 18198627631451468807 11578080 2 17488730298573405896 11763715 3 17975442387677689212 12160290 23 17986931064596538577 12633257 1 15049510004565204387 12714826 92 17775006842609622534 12788726 201 18335412508622605915 13149001 5 16987695957872448432 13955234 65 17401777320019246329 14713325 29 18412550933160403494 14932701 244 18116990186196159212 15439362 3 17980765931327636812 17980427 26 17313952888189126770 20721686 124 17614285459852096911 23419403 2 16381149586472069082 23559900 14 17619059977575349071 3380486 77 16182702500226169813 4058900 60 17766012605186840396 469060 322 17836379511635038000 57527585 21 17391674268506693700 77188 2 17906178699877572567 > 617.1 8.89 8.02 2.36 13.13 10.87 2.15 1.57 -2.89 -18.43 -0.58 0.58 -0.57 0.35 > 1274.786 > 355.7 > 2 5 10 $$$$