 ATOM 22
1 C8x C 20.4870 -19.9901
2 C8x C 20.4870 -21.3880
3 C8x C 21.6976 -22.0870
4 C8x C 22.9083 -21.3880
5 C8y C 22.9083 -19.9901
6 C8x C 21.6976 -19.2911
7 C1c C 24.1376 -19.2801
8 C8y C 25.3410 -19.9748
9 C8x C 25.3414 -21.3876
10 C8x C 26.5522 -22.0863
11 C8x C 27.7628 -21.3869
12 C8x C 27.7623 -19.9740
13 C8x C 26.5514 -19.2755
14 C1b C 24.1373 -17.8933
15 C1c C 22.9148 -17.1876
16 N1d N 22.9148 -15.7897 #+
17 C1a C 21.5169 -15.7897
18 C1b C 22.9148 -14.3918
19 C1a C 24.3128 -15.7897
20 C1a C 24.1364 -13.6863
21 C1a C 21.7154 -17.8803
22 X Br 30.5900 -17.0800 #-
BOND 22
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 5 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 1
16 14 15 1
17 15 16 1
18 16 17 1
19 16 18 1
20 16 19 1
21 18 20 1
22 15 21 1
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