B3DMN9 -OEChem-04022112523D 54 56 0 1 0 0 0 0 0999 V2000 -2.2486 2.9024 -0.6246 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -3.1181 0.3741 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.0870 -1.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 3.2341 -1.9945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 3.6732 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -3.9225 -0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -3.4545 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 2.8526 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -1.4400 -0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 1.5748 -0.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 -3.0456 0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 1.8585 0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9577 1.2118 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 2.4054 0.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3905 3.0234 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 3.5071 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.9004 0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2808 -0.2443 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -2.6408 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -1.6904 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7985 -3.5897 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7933 -3.2038 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 1.2146 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 0.7735 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 0.3233 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -0.5590 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 -1.0092 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -1.4503 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 2.2694 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 0.5440 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.6292 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 2.1674 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 3.8289 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 2.6957 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 3.6639 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 4.4685 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 0.5492 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 2.8886 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -2.4120 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -3.0330 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -1.3267 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.1917 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 0.9378 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 2.3471 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 -3.3953 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -4.6410 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -3.6579 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 -3.5185 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 1.4486 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 0.6454 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.8792 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -1.6848 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 -3.4751 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 -3.1542 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 18 2 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 M END $$$$