ATOM 43
1 N1y N 27.2427 -13.9823
2 C1z C 27.2598 -12.6711
3 C5x C 24.9752 -13.9764
4 C1y C 28.3765 -14.6521
5 C1y C 28.4050 -12.0182
6 O2x O 26.1204 -12.0068
7 O1a O 27.2427 -11.0017
8 C1z C 24.9811 -12.6539
9 O5x O 24.6261 -15.2419
10 C5x C 29.5855 -14.0107
11 C1b C 28.3592 -16.2375
12 N1y N 29.5501 -12.6769
13 C1x C 28.3935 -10.7072
14 N1b N 23.8418 -12.0011
15 C1c C 24.9752 -10.9279
16 O5x O 30.6553 -14.6635
17 C1x C 30.6724 -12.0011
18 C1x C 30.6610 -10.6898
19 C5a C 22.7078 -12.6654
20 C1a C 25.9030 -9.7891
21 C1a C 24.3111 -9.7830
22 C1y C 22.6964 -13.9764
23 O5a O 21.5630 -11.9896
24 C2x C 21.5571 -14.6234
25 C1x C 23.8302 -14.6406
26 C2y C 21.5455 -15.9346
27 N1y N 23.8187 -15.9519
28 C8y C 20.4006 -16.5931
29 C1y C 22.6735 -16.5989
30 C8y C 20.4006 -17.8930
31 C8x C 19.2667 -15.9289
32 C1x C 22.6735 -17.9158
33 C8y C 21.5455 -18.5514
34 C8y C 19.2612 -18.5514
35 C8x C 18.1273 -16.5931
36 C8y C 21.5400 -19.8624
37 N4x N 19.2612 -19.8624
38 C8x C 18.1273 -17.9099
39 X Br 22.6678 -20.5209
40 C1c C 29.5658 -16.9410
41 C1a C 30.7886 -16.2420
42 C1a C 29.5599 -18.3082
43 C1a C 25.0234 -16.6621
BOND 49
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 2 7 1 #Down
7 3 8 1
8 3 9 2
9 4 10 1
10 4 11 1 #Down
11 5 12 1
12 5 13 1
13 8 14 1
14 8 15 1 #Up
15 10 16 2
16 12 17 1
17 13 18 1
18 14 19 1
19 15 20 1
20 15 21 1
21 22 19 1 #Up
22 19 23 2
23 22 24 1
24 22 25 1
25 24 26 2
26 25 27 1
27 26 28 1
28 26 29 1
29 28 30 1
30 28 31 2
31 29 32 1
32 30 33 1
33 30 34 2
34 31 35 1
35 33 36 2
36 34 37 1
37 34 38 1
38 36 39 1
39 6 8 1
40 10 12 1
41 17 18 1
42 27 29 1
43 32 33 1
44 35 38 2
45 36 37 1
46 11 40 1
47 40 41 1
48 40 42 1
49 27 43 1
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