ATOM 21
1 C1c C 28.9081 -18.5986
2 N1b N 27.1401 -17.8163
3 C1b C 30.1017 -17.9487
4 C5a C 28.8832 -20.0106
5 S4a S 25.6842 -17.8163
6 C1b C 31.2637 -18.6610
7 C1b C 30.0329 -20.6666
8 O5a O 27.6836 -20.6105
9 C8y C 24.3221 -17.8800
10 O3c O 25.6781 -19.3117
11 O3c O 25.6906 -16.4544
12 C1b C 32.4573 -18.0112
13 X Cl 31.2262 -20.0168
14 C8x C 23.6411 -16.6866
15 C8x C 23.6411 -19.0547
16 C1b C 33.6131 -18.7173
17 C8x C 22.2728 -16.6740
18 C8x C 22.2664 -19.0609
19 N1a N 34.8065 -18.0675
20 C8y C 21.5854 -17.8675
21 C1a C 20.2233 -17.8675
BOND 21
1 1 2 1 #Up
2 1 3 1
3 1 4 1
4 2 5 1
5 3 6 1
6 4 7 1
7 4 8 2
8 5 9 1
9 5 10 2
10 5 11 2
11 6 12 1
12 7 13 1
13 9 14 1
14 9 15 2
15 12 16 1
16 14 17 2
17 15 18 1
18 16 19 1
19 17 20 1
20 20 21 1
21 18 20 2
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