ATOM 22
1 N1y N 34.9289 -18.7594
2 C8y C 36.1189 -19.4594
3 C5x C 33.7389 -19.5294
4 C5x C 34.5789 -17.3595
5 C8x C 36.1189 -20.8594
6 C8x C 37.3788 -18.7594
7 C1z C 32.6890 -18.6194
8 O5x O 33.7389 -20.9294
9 N1x N 33.1790 -17.3595
10 O5x O 35.5589 -16.3795
11 C8x C 37.3788 -21.5594
12 C8y C 38.5688 -19.4594
13 C1a C 31.7090 -17.6395
14 C1a C 31.4990 -19.3194
15 C8y C 38.5688 -20.8594
16 N2b N 39.7588 -21.5594 #+
17 O3a O 39.7588 -22.9593
18 O3a O 41.0187 -20.8594 #-
19 C1d C 39.7841 -18.7643
20 X F 40.9964 -18.0644
21 X F 39.0841 -17.5520
22 X F 40.4840 -19.9768
BOND 23
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 2
8 4 9 1
9 4 10 2
10 5 11 1
11 6 12 2
12 7 13 1
13 7 14 1
14 11 15 2
15 15 16 1
16 16 17 2
17 16 18 1
18 7 9 1
19 12 15 1
20 12 19 1
21 19 20 1
22 19 21 1
23 19 22 1
|