B5KRA0 -OEChem-04022103312D 42 44 0 0 0 0 0 0 0999 V2000 9.8622 -1.9573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 3.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3622 -2.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3622 -1.0913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -2.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 2.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9962 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 3.1253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4762 0.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 1.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 3.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 3.5176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 3.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 1.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 0.6627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -1.7673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5331 -0.1473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -2.5773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 3.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 2.2622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 2.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7282 -3.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -2.1473 0.0000 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 7 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END $$$$