ATOM 21
1 C1y C 16.7493 -15.8208
2 C1y C 16.7493 -17.2241
3 O2x O 15.5265 -15.1257
4 O2a O 17.9659 -15.1257
5 C1y C 15.5265 -17.9255
6 O1a O 17.9659 -17.9255
7 C1y C 14.3165 -15.8208
8 C8y C 19.1758 -15.8274
9 C1y C 14.3165 -17.2241
10 O1a O 15.5265 -19.3223
11 C1b C 13.1129 -15.1257
12 C8x C 19.1758 -17.2304
13 C8x C 20.3795 -15.1323
14 O1a O 13.1129 -17.9255
15 O1a O 12.0445 -16.0269
16 C8x C 20.3795 -17.9384
17 C8x C 21.5960 -15.8274
18 C8y C 21.5960 -17.2304
19 N2b N 22.8060 -17.9255 #+
20 O3a O 24.3659 -17.0204
21 O3a O 22.8124 -19.5451 #-
BOND 22
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 7 11 1 #Up
11 8 12 1
12 8 13 2
13 9 14 1 #Up
14 11 15 1
15 12 16 2
16 13 17 1
17 16 18 1
18 18 19 1
19 19 20 2
20 19 21 1
21 7 9 1
22 17 18 2
|