ATOM 20
1 C8x C 13.4400 -18.3400
2 C8y C 13.4400 -19.7400
3 C8x C 14.6524 -20.4400
4 C8y C 15.8649 -19.7400
5 C8y C 15.8649 -18.3400
6 C8x C 14.6524 -17.6400
7 O2a O 17.1024 -17.6400
8 C8y C 18.3149 -18.3400
9 C8x C 18.3149 -19.7398
10 C8x C 19.5273 -20.4398
11 C8y C 20.7397 -19.7398
12 C8y C 20.7397 -18.3400
13 C8x C 19.5273 -17.6400
14 X Cl 12.2276 -20.4400
15 X Cl 17.0960 -20.4510
16 O2a O 21.9373 -17.6485
17 C1a C 23.1255 -18.3346
18 N2b N 21.9374 -20.4314 #+
19 O3a O 23.4055 -19.7454 #-
20 O3a O 21.9375 -21.8397
BOND 21
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 8 13 1
15 2 14 1
16 4 15 1
17 12 16 1
18 16 17 1
19 11 18 1
20 18 19 1
21 18 20 2
|