ATOM 22
1 C8x C 16.4500 -14.4900
2 C8y C 16.4500 -15.8900
3 C8y C 17.6624 -16.5900
4 C8y C 18.8749 -15.8900
5 C8y C 18.8749 -14.4900
6 C8y C 17.6624 -13.7900
7 C1d C 17.6624 -12.3902
8 X F 16.4332 -11.6803
9 X F 18.8580 -11.6998
10 X F 17.6624 -10.9902
11 N1a N 20.1060 -13.7790
12 N2b N 20.1060 -16.6010 #+
13 O3a O 21.7312 -15.7653 #-
14 O3a O 20.1057 -17.9899
15 N1c N 17.6624 -17.9898
16 C1b C 16.4332 -18.6997
17 C1b C 18.8580 -18.6802
18 C1a C 18.8580 -20.0802
19 C1a C 16.4332 -20.0997
20 N2b N 15.2376 -16.5900 #+
21 O3a O 14.0421 -15.8996 #-
22 O3a O 15.2375 -17.9898
BOND 22
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 6 7 1
8 7 8 1
9 7 9 1
10 7 10 1
11 5 11 1
12 4 12 1
13 12 13 1
14 12 14 2
15 3 15 1
16 15 16 1
17 15 17 1
18 17 18 1
19 16 19 1
20 2 20 1
21 20 21 1
22 20 22 2
|