ATOM 27
1 C1x C 28.0641 -18.0880
2 C1x C 28.0641 -15.2504
3 C1y C 29.2885 -15.9617
4 C1y C 29.2826 -17.3839
5 C2y C 30.4939 -18.0932
6 C2x C 31.7255 -17.3942
7 O2x O 31.7315 -15.9720
8 C1y C 30.5059 -15.2556
9 C1y C 26.8327 -17.3839
10 N1y N 26.8295 -15.9612
11 C1x C 25.4809 -15.5262
12 C1x C 24.6498 -16.6704
13 C1z C 25.4863 -17.8181
14 C8x C 21.6924 -18.2570
15 C8x C 21.6924 -19.6724
16 C8x C 22.9240 -20.3836
17 C8x C 22.9240 -17.5529
18 C8y C 24.1411 -18.2570
19 C8y C 24.1426 -19.6735
20 N1x N 25.4914 -20.1101
21 C5x C 26.3169 -18.9664
22 C1a C 30.4941 -13.8351
23 O5x O 27.3185 -19.9542
24 C7a C 30.4872 -19.4964
25 O7a O 31.7124 -20.2075
26 C1a C 31.7124 -21.6159
27 O6a O 29.2691 -20.2004
BOND 31
1 4 5 1
2 5 6 2
3 6 7 1
4 14 15 1
5 15 16 2
6 16 19 1
7 18 17 1
8 17 14 2
9 7 8 1
10 8 3 1
11 9 1 1
12 1 4 1
13 18 19 2
14 19 20 1
15 20 21 1
16 13 21 1 #Up
17 13 18 1 #Down
18 3 2 1
19 8 22 1 #Down
20 2 10 1
21 9 10 1
22 21 23 2
23 10 11 1
24 11 12 1
25 5 24 1
26 12 13 1
27 24 25 1
28 13 9 1
29 25 26 1
30 3 4 1
31 24 27 2
|