70348567 -OEChem-04192408173D 44 46 0 0 0 0 0 0 0999 V2000 3.4701 2.2004 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 2.1987 0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 0.1709 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 0.1745 -0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -3.0299 -0.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2822 -3.0457 -0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 2.2578 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.2593 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 1.5844 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4939 -0.7610 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -0.7631 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 1.5540 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 1.5575 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 3.6062 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 3.6077 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 4.2810 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -2.1053 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -2.1160 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.3382 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7732 -0.3369 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -2.6212 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -2.6358 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 -1.2598 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -1.2636 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -2.5818 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5094 -2.5941 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.5626 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 4.1488 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 4.1509 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -0.2312 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -0.2268 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 5.3301 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0165 0.6815 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 0.6911 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 -2.4537 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -3.6996 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -2.1387 -1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -2.1921 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 -3.7220 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -2.4242 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -0.9543 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8076 -0.9553 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2946 -3.3397 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 -3.3562 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 17 1 0 0 0 0 5 25 2 0 0 0 0 6 18 1 0 0 0 0 6 26 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 27 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 70348567 > 0.8 > 1 7 26 2 45 20 48 37 10 13 49 14 25 11 19 22 12 18 16 17 47 43 31 23 50 35 42 15 29 32 24 40 44 36 33 34 5 41 38 30 39 9 28 6 8 46 3 27 4 21 > 38 1 -0.57 10 0.12 11 0.12 12 0.54 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 0.17 18 0.17 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 0.14 23 -0.15 24 -0.15 25 0.16 26 0.16 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 4 -0.55 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 0.09 8 0.09 9 -0.15 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 5 10 17 19 23 25 rings 6 6 11 18 20 24 26 rings 6 7 8 9 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04316F1700000001 > 90.2586 > 45.673 > 10483366 6 18192414287829368501 10688039 33 18334013874087183838 11014199 57 18410578370492512384 11070050 100 17199932669122078288 11135926 11 18121211249594667508 11756154 67 18338242552762868319 12107183 9 18340781373189779425 12990986 174 18337671902075379972 13402501 40 18341049622996976878 138480 1 14879750348290107652 13989917 61 18048882093787034715 14117953 113 18342740685271710183 14429380 30 18335141986039684730 1454969 45 18337111289259940020 14790565 3 17545041962604815796 14863182 85 18048034357405124644 14866123 147 18268150851794293897 15042514 8 18338517426375117637 15320467 1 17257653850655963786 15352361 1 18410573980888340266 15400415 2 17185312042422816252 15927050 60 17620759822466546564 16110190 28 18342181041936262298 17492 89 18265334096161071091 19141452 34 18267871579497801385 19315092 285 16986580112800381347 20775530 9 18411972568305534442 21033650 10 16588295034957575013 21478907 32 18409729556301430977 21796203 349 17975455478627179320 229767 44 18126299553833595321 23559900 14 18339071700958863785 325973 47 18120940765355156867 3421961 26 18339642359745533217 3680242 22 18339938120542930795 3882209 13 17621840569056132758 44880168 125 17418093166358676694 46194498 28 17314505035941524925 463206 1 18335426819332485819 5104073 3 18202001023320214576 5309563 4 18410291423553308855 56633871 153 18340492257228891403 613672 6 18265587988193220444 7970288 3 18409165519394203827 > 503.41 12.86 5.65 0.71 0.02 3.41 -0.02 -14.48 2.34 -0.03 -0.97 0.03 -0.01 0.08 > 1093.992 > 271.9 > 2 5 10 $$$$