ATOM 44
1 C1z C 27.9057 -17.1232
2 O2x O 26.7829 -17.6845
3 C1x C 29.1686 -17.6845
4 O2x O 30.2212 -17.1232
5 C1z C 27.9057 -15.7198
6 C1z C 25.5902 -17.1232
7 C1y C 29.1686 -19.0878
8 C1y C 31.4841 -19.0878
9 C1x C 26.7829 -15.0182
10 C1a C 28.8177 -14.5972
11 C1a C 29.3089 -15.7198
12 C1y C 25.5902 -15.7198
13 C1x C 24.3973 -17.6845
14 O1a O 25.5902 -18.5258
15 C1y C 30.2912 -19.7193
16 O7x O 27.9758 -19.7895
17 C1c C 32.6769 -19.7193
18 C1a C 24.3973 -15.0182
19 C7x C 24.3973 -19.0878
20 C1a C 30.3614 -21.1226
21 C7x C 27.9755 -21.1226
22 C1b C 33.7995 -19.0176
23 C1a C 32.6769 -21.0524
24 O7x O 25.5200 -19.7193
25 O6a O 23.2747 -19.7193
26 C1x C 26.7128 -21.8242
27 O6a O 29.0984 -21.8242
28 C1b C 34.9923 -19.7193
29 C1y C 25.5200 -21.1226
30 C1c C 36.1852 -19.0176
31 C1c C 24.3973 -21.8242
32 C8y C 37.3078 -19.6491
33 O2a O 36.1150 -17.6845
34 C1a C 23.2747 -21.1226
35 O1a O 24.3973 -23.1574
36 C8x C 37.3080 -21.0524
37 C8y C 38.5007 -19.0176
38 C1a C 37.3078 -17.0530
39 C8y C 38.5007 -21.6838
40 C8x C 39.6935 -19.6491
41 C8y C 39.6935 -20.9823
42 O1a O 38.5007 -23.0873
43 X Br 38.5007 -17.6143
44 X Br 40.9116 -21.6789
BOND 47
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 1 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1
10 5 11 1
11 6 12 1
12 6 13 1
13 6 14 1 #Down
14 7 15 1
15 7 16 1
16 8 17 1
17 12 18 1 #Down
18 13 19 1
19 15 20 1 #Up
20 16 21 1
21 17 22 1
22 17 23 1 #Down
23 19 24 1
24 19 25 2
25 21 26 1
26 21 27 2
27 22 28 1
28 24 29 1
29 28 30 1
30 29 31 1
31 30 32 1
32 30 33 1 #Down
33 31 34 1
34 31 35 1 #Down
35 32 36 1
36 32 37 2
37 33 38 1
38 36 39 2
39 37 40 1
40 39 41 1
41 39 42 1
42 8 15 1
43 9 12 1
44 26 29 1
45 40 41 2
46 37 43 1
47 41 44 1
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