B98TOB -OEChem-04012113282D 41 43 0 1 0 0 0 0 0999 V2000 7.1962 -0.7621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4545 2.2621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -1.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -2.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -0.2829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2621 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5942 0.7587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.6882 1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6882 -0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4583 1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1318 0.4498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0818 1.7516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 1.7424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 -1.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0818 -1.2758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1300 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.3821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6726 0.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0685 1.3721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.8821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.3579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 20 1 0 0 0 0 8 37 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 2 5 -1 9 1 M END $$$$