ATOM 45
1 C1y C 35.2433 -19.8929
2 C1x C 35.2433 -22.6588
3 C2x C 34.0545 -20.5839
4 C1b C 35.2304 -18.5104
5 C2y C 34.0485 -21.9606
6 C1b C 34.0428 -17.8190
7 C1b C 32.6720 -21.9606
8 C1b C 32.8537 -18.5104
9 C1b C 31.4770 -22.6588
10 C1b C 31.6519 -17.8190
11 C1b C 30.2811 -21.9793
12 C1b C 30.4629 -18.5104
13 C1b C 29.0863 -22.6578
14 C1b C 29.2609 -17.8190
15 C1b C 27.8844 -21.9851
16 C1b C 28.0792 -18.5104
17 C1b C 26.7025 -22.6635
18 C1b C 26.8831 -17.8190
19 C1b C 25.5123 -21.9910
20 C1b C 25.6943 -18.5104
21 C1b C 24.3176 -22.6695
22 C1b C 24.4995 -17.8190
23 C1b C 23.1216 -21.9967
24 C1y C 23.1099 -17.8190
25 C1b C 21.9267 -22.6752
26 N1x N 21.9209 -18.5162
27 C1x C 23.1113 -16.4422
28 C1y C 20.7379 -22.0027
29 C1y C 20.7203 -17.8306
30 C1x C 21.9093 -15.7513
31 N1x N 19.5487 -22.6811
32 C1x C 20.7379 -20.6259
33 C1y C 20.7146 -16.4539
34 C1a C 19.5254 -18.5104
35 C1y C 18.3540 -22.0027
36 C1x C 19.5487 -19.9220
37 O1a O 19.5068 -15.7513
38 C1y C 18.3540 -20.6259
39 C1a C 17.1524 -22.6752
40 O1a O 17.1524 -19.9220
41 C1y C 36.4375 -20.5857
42 N1y N 36.4439 -21.9734
43 C1x C 37.7657 -22.3961
44 C1x C 38.5761 -21.2697
45 C1x C 37.7553 -20.1508
BOND 48
1 2 5 1
2 4 6 1
3 5 7 1
4 6 8 1
5 7 9 1
6 8 10 1
7 9 11 1
8 10 12 1
9 11 13 1
10 12 14 1
11 13 15 1
12 14 16 1
13 15 17 1
14 16 18 1
15 17 19 1
16 18 20 1
17 19 21 1
18 20 22 1
19 21 23 1
20 24 22 1 #Up
21 23 25 1
22 24 26 1
23 24 27 1
24 25 28 1
25 26 29 1
26 27 30 1
27 28 31 1
28 28 32 1
29 29 33 1
30 29 34 1 #Up
31 31 35 1
32 32 36 1
33 33 37 1 #Up
34 35 38 1
35 35 39 1 #Up
36 38 40 1 #Up
37 3 5 2
38 30 33 1
39 36 38 1
40 41 1 1
41 42 2 1
42 1 3 1
43 1 4 1
44 41 42 1
45 42 43 1
46 43 44 1
47 44 45 1
48 41 45 1
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