B3A9QS
-OEChem-04012113282D
43 44 0 1 0 0 0 0 0999 V2000
5.4641 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9841 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4607 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6636 -1.5250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6636 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4607 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1403 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1403 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5388 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0747 0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 8 1 0 0 0 0
3 8 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
15 5 1 6 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 18 1 0 0 0 0
7 21 2 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
M CHG 2 2 -1 8 1
M END
$$$$