ATOM 47
1 N1x N 26.8310 -14.8140
2 C5x C 26.8310 -16.2107
3 C1x C 29.2502 -14.8140
4 C1y C 28.0406 -14.1157
5 C1y C 31.6693 -16.2107
6 O7x O 31.6693 -14.8140
7 C7x C 30.4597 -14.1157
8 C2x C 31.6693 -19.0041
9 C1y C 32.8789 -18.3058
10 C1x C 32.8789 -16.9091
11 C1x C 30.4597 -21.0991
12 C2y C 31.6693 -20.4008
13 C1y C 25.6215 -16.9091
14 N1y N 25.6215 -18.3058
15 C5x C 26.8310 -19.0041
16 C1y C 26.8310 -20.4008
17 N1x N 28.0406 -21.0991
18 C5x C 28.4020 -22.4482
19 C1y C 30.2380 -22.4482
20 C8y C 28.0406 -12.7192
21 C8x C 29.2333 -12.0303
22 C8x C 29.2331 -10.6336
23 C8y C 28.0235 -9.9354
24 C8x C 26.8307 -10.6243
25 C8x C 26.8308 -12.0209
26 O1a O 28.0233 -8.5289
27 O6a O 30.4597 -12.7190
28 C1a C 30.4451 -16.9176
29 C1a C 34.1091 -19.0163
30 C1a C 32.8640 -21.0907
31 C1a C 31.1371 -23.5071
32 O5x O 27.5501 -23.5586
33 C1a C 25.6215 -21.0991
34 O5x O 28.0406 -18.3058
35 O5x O 28.0406 -16.9091
36 C1b C 24.4288 -16.2203
37 C8y C 23.2442 -16.9042
38 C8y C 21.9913 -16.3461
39 C8y C 21.0734 -17.3654
40 N4x N 21.7590 -18.5534
41 C8y C 23.1008 -18.2682
42 C8x C 21.5597 -15.0177
43 C8x C 20.1937 -14.7272
44 C8x C 19.2757 -15.7465
45 C8x C 19.7072 -17.0749
46 X Br 24.2079 -18.7834
47 C1a C 25.6215 -19.8421
BOND 50
1 1 2 1
2 3 4 1
3 1 4 1
4 5 6 1
5 6 7 1
6 3 7 1
7 8 9 1
8 9 10 1
9 5 10 1
10 11 12 1
11 8 12 2
12 2 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 11 19 1
19 18 19 1
20 4 20 1 #Up
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 23 26 1
28 7 27 2
29 5 28 1 #Down
30 9 29 1 #Up
31 12 30 1
32 19 31 1 #Down
33 18 32 2
34 16 33 1 #Up
35 15 34 2
36 2 35 2
37 13 36 1 #Down
38 36 37 1
39 37 38 1
40 38 39 1
41 39 40 1
42 40 41 1
43 37 41 2
44 38 42 2
45 42 43 1
46 43 44 2
47 44 45 1
48 39 45 2
49 41 46 1
50 14 47 1
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