ATOM 21
1 C8x C 23.3168 -20.9657
2 C8y C 23.3168 -19.5641
3 C8x C 24.5344 -18.8668
4 C8x C 24.5344 -21.6701
5 C8y C 25.7452 -20.9657
6 C8y C 25.7393 -19.5641
7 O2x O 26.9512 -18.8615
8 C8x C 26.9632 -21.6649
9 C8y C 28.1749 -20.9554
10 C8y C 28.1622 -19.5573
11 C8x C 29.3677 -18.8440
12 C8y C 30.5857 -19.5355
13 C8x C 30.5984 -20.9336
14 C8x C 29.3929 -21.6398
15 N1c N 22.1054 -18.8737
16 C1a C 22.0983 -17.4720
17 C1a C 20.8867 -19.5710
18 N2b N 31.7834 -18.8314 #+
19 C1a C 31.7763 -17.4297
20 C1a C 32.9948 -19.5430
21 X Cl 35.1221 -19.0568 #-
BOND 22
1 5 4 1
2 4 1 2
3 1 2 1
4 9 10 1
5 10 11 2
6 11 12 1
7 12 13 1
8 13 14 2
9 14 9 1
10 2 3 2
11 2 15 1
12 5 6 2
13 15 16 1
14 6 7 1
15 15 17 1
16 7 10 1
17 12 18 2
18 9 8 2
19 18 19 1
20 8 5 1
21 18 20 1
22 3 6 1
| 
