9822159 -OEChem-04252402213D 67 70 0 1 0 0 0 0 0999 V2000 1.6834 -2.2495 0.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 2.3117 -1.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 3.4833 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.8788 2.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.8427 -2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 -0.6742 0.1397 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3753 -0.6242 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 1.0713 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 1.7748 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 1.2365 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.3995 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 0.3021 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.2348 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 1.9707 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 1.4348 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 2.1349 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9538 -2.0884 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -3.5918 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -3.7167 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -2.8261 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 0.0990 -0.9694 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3288 1.5718 -0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5582 -2.9429 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -2.0811 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -0.0781 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 2.2241 0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0167 1.3535 1.5535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4584 -0.4974 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 1.2167 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 2.4194 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 1.4992 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 -1.0488 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -0.6727 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.0449 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.1732 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -0.3782 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.8805 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 1.7320 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 3.0217 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 0.8105 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 2.4763 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 2.0144 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 3.1889 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -2.3644 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -2.7470 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 -4.2586 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -3.8859 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -3.4265 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -4.7633 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 -3.1177 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -1.7874 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 0.0899 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 1.6458 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 -3.9884 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -2.6842 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -2.4948 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5895 -2.2155 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -0.6494 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 -0.0966 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 2.4379 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 1.3715 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 0.2114 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -1.3901 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 2.2530 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 3.3264 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 1.3206 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 -1.2288 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 64 1 0 0 0 0 3 26 1 0 0 0 0 3 65 1 0 0 0 0 4 27 1 0 0 0 0 4 66 1 0 0 0 0 5 28 1 0 0 0 0 5 67 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 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 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 M END > 9822159 > 1.2 > 1 20 3 34 6 4 15 40 29 31 39 12 37 11 35 24 26 10 9 16 5 32 21 7 17 30 33 13 14 27 38 2 25 8 41 19 22 18 28 23 36 > 19 1 -0.56 17 0.28 18 0.28 2 -0.68 21 0.27 22 0.28 24 0.27 25 0.27 26 0.28 27 0.28 28 0.28 3 -0.68 4 -0.68 5 -0.68 6 -0.81 64 0.4 65 0.4 66 0.4 67 0.4 > 11.4 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 6 6 21 22 25 26 27 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0095DFCF00000001 > 61.8681 > 88.647 > 10670039 82 18264502848095722870 11059048 146 18339936934578016964 11370993 70 18336258002825572971 12422481 6 18042104511218794074 12539773 59 17917142776764294205 12978246 48 18334016137302619160 13122387 1 18410577309524885625 13224815 77 18413388739314102632 14279260 333 18129673976731407606 14347329 18 18263657315348669878 14468879 13 17822289025348635281 14848178 96 18410291372261945962 15119646 57 16988580003870053331 16992787 43 18410567415154696783 20764821 26 18335984168811836440 21095088 737 18341039787991270143 21458453 9 17973764387431966115 21860390 5 17911235014309497814 21864079 5 18338516339748489307 22749437 52 18410005541982591003 469060 322 18189067550126747955 50150288 127 16623823730058124969 5048184 11 18410863122376360753 5081480 168 17054452655765327863 508706 21 18334294283748442278 > 541.9 11.84 4.31 1.94 5.47 2.51 0.11 -6.3 0.69 -2.41 -0.88 -1.83 -0.93 -0.17 > 1125.725 > 302.3 > 2 5 10 $$$$