Mol:
0 0
4.0790 11.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 10.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 9.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 3.9250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.3597 2.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.7100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 10 1 0 0 0 0
5 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M CHG 1 16 1
M CHG 1 18 -1
M END
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