ATOM 28
1 C8y C 19.6000 -17.0800
2 C8x C 19.6000 -18.4800
3 C8x C 18.4100 -19.1800
4 C8y C 17.1500 -18.4800
5 C8x C 17.1500 -17.0800
6 C8y C 18.4100 -16.3800
7 X Cl 18.4100 -14.9800
8 C1d C 15.9600 -19.1800
9 X F 14.7700 -18.4800
10 X F 15.9600 -20.5800
11 X F 14.7000 -19.8800
12 O2a O 20.7900 -16.3800
13 C8y C 22.0500 -17.0800
14 C8x C 23.2400 -16.3800
15 C8y C 24.5000 -17.0800
16 C8y C 24.5000 -18.4800
17 C8x C 23.2400 -19.1800
18 C8x C 22.0500 -18.4800
19 C7a C 25.6900 -16.3800
20 O7a O 26.9500 -17.0800
21 C1b C 28.1400 -16.3800
22 C6a C 29.3300 -17.0800
23 O6a O 30.5900 -16.3800
24 O6a O 25.6900 -14.9800
25 O6a O 29.3300 -18.4800
26 N2b N 25.6900 -19.1800 #+
27 O3a O 27.0900 -18.2700 #-
28 O3a O 25.6900 -20.5800
BOND 29
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 4 8 1
9 8 9 1
10 8 10 1
11 8 11 1
12 1 12 1
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 13 18 1
20 15 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 22 23 1
25 19 24 2
26 22 25 2
27 16 26 1
28 26 27 1
29 26 28 2
|