B80QJL
-OEChem-04012112502D
41 43 0 0 0 0 0 0 0999 V2000
10.3033 0.7474 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
7.2242 1.5087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6551 1.8177 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5332 2.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9152 0.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8138 2.8633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1752 1.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.2701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7274 3.2701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 1.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 2.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9184 1.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9641 2.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8965 1.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3965 2.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3910 2.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3041 0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3285 3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5997 3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -1.4601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -3.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -3.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4559 2.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0076 2.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3262 3.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 -1.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -2.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 -2.3070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 15 2 0 0 0 0
8 20 1 0 0 0 0
8 27 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 21 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
16 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
M END
$$$$