ATOM 26
1 C1y C 21.5600 -21.5600
2 C1y C 22.9600 -21.5600
3 C1y C 23.3800 -20.2300
4 O2x O 22.2600 -19.3900
5 C1x C 21.1400 -20.2300
6 C1y C 21.1400 -22.8900
7 O2x O 22.2600 -23.7300
8 C1x C 23.3800 -22.8900
9 C8y C 17.5000 -23.5900
10 C8y C 17.5000 -24.9900
11 C8x C 18.6900 -25.6900
12 C8x C 19.9500 -24.9900
13 C8y C 19.9500 -23.5900
14 C8x C 18.6900 -22.8900
15 C8x C 24.5700 -18.1300
16 C8y C 24.5700 -19.5300
17 C8x C 25.7600 -20.2300
18 C8y C 27.0200 -19.5300
19 C8y C 27.0200 -18.1300
20 C8x C 25.7600 -17.4300
21 O2a O 16.2847 -25.6851
22 C1a C 15.0963 -24.9923
23 O2a O 28.2266 -17.4200
24 C1a C 29.4363 -18.1053
25 O1a O 16.2847 -22.8949
26 O1a O 28.2266 -20.2400
BOND 29
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 1 5 1
6 1 6 1
7 6 7 1
8 7 8 1
9 2 8 1
10 9 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 2
15 9 14 1
16 6 13 1 #Down
17 15 16 2
18 16 17 1
19 17 18 2
20 18 19 1
21 19 20 2
22 15 20 1
23 3 16 1 #Down
24 10 21 1
25 21 22 1
26 19 23 1
27 23 24 1
28 9 25 1
29 18 26 1
|