ATOM 28
1 C8y C 27.9217 -20.2409
2 N1b N 29.3229 -20.2409
3 S2x S 27.0810 -19.1199
4 C8x C 25.7732 -19.5403
5 C8y C 25.7732 -20.9414
6 N5x N 27.0810 -21.3618
7 S4a S 30.0235 -19.0265
8 C8y C 31.4247 -19.0265
9 C8x C 32.1253 -20.2409
10 C8x C 33.5264 -20.2409
11 C8y C 34.2270 -19.0265
12 C8y C 33.5264 -17.8121
13 C8x C 32.1253 -17.8121
14 O3c O 30.3971 -17.6720
15 O3c O 28.6689 -18.6528
16 O2a O 34.2270 -16.5978
17 C1a C 33.5264 -15.3835
18 O2a O 35.6282 -19.0265
19 C1a C 36.3288 -20.2409
20 C8y C 22.1301 -21.6420
21 C8x C 22.1301 -23.0432
22 C8x C 23.3445 -23.7438
23 C8x C 24.5589 -23.0432
24 C8y C 24.5589 -21.6420
25 C8x C 23.3445 -20.9414
26 N2b N 20.9158 -20.9414 #+
27 O3a O 19.7014 -21.6420 #-
28 O3a O 20.9158 -19.5403
BOND 30
1 1 2 1
2 1 3 1
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 2 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 2
14 8 13 1
15 7 14 2
16 7 15 2
17 12 16 1
18 16 17 1
19 11 18 1
20 18 19 1
21 20 21 2
22 21 22 1
23 22 23 2
24 23 24 1
25 24 25 2
26 20 25 1
27 24 5 1
28 20 26 1
29 26 27 1
30 26 28 2
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