ATOM 21
1 C8x C 31.6240 -19.8402
2 C8x C 31.6227 -21.2464
3 C8y C 30.4049 -21.9493
4 C8y C 29.1954 -21.2459
5 C8x C 29.1908 -19.8433
6 C8y C 30.4015 -19.1406
7 C1a C 27.9893 -21.9486
8 O2b O 30.4091 -17.7414
9 P1a P 29.1990 -17.0379
10 N1b N 27.9874 -17.7336
11 C1c C 26.7746 -17.0399
12 C1b C 25.5629 -17.7356
13 C1a C 24.3527 -17.0325
14 C1a C 26.7130 -15.6337
15 O2b O 29.1979 -15.6485
16 C1b C 30.4095 -14.9527
17 C1a C 31.6293 -15.6393
18 S0 S 29.1591 -18.4454
19 N2b N 30.3949 -23.3475 #+
20 O3a O 29.0442 -24.3237 #-
21 O3a O 31.6032 -24.0476
BOND 21
1 5 6 1
2 8 9 1
3 6 1 2
4 9 10 1
5 10 11 1
6 11 12 1
7 1 2 1
8 12 13 1
9 11 14 1
10 2 3 2
11 9 15 1
12 15 16 1
13 3 4 1
14 16 17 1
15 4 7 1
16 9 18 2
17 4 5 2
18 6 8 1
19 19 20 1
20 19 21 2
21 3 19 1
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