ATOM 45
1 C1x C 21.9911 -19.1954
2 C1z C 21.9911 -17.7976
3 C1x C 23.2046 -17.0987
4 C1x C 24.4110 -17.7976
5 N1y N 24.4110 -19.1954
6 C1x C 23.2046 -19.8943
7 C8x C 18.3694 -19.8943
8 C8x C 18.3694 -18.4965
9 C8x C 19.5829 -17.7976
10 C8y C 20.7893 -18.4965
11 C8x C 20.7893 -19.8943
12 C8x C 19.5829 -20.5933
13 C8y C 21.9840 -16.3997
14 C8x C 20.7698 -15.7069
15 C8x C 20.7629 -14.3091
16 C8x C 21.9699 -13.6041
17 C8x C 23.1839 -14.2969
18 C8x C 23.1911 -15.6947
19 C1b C 25.6128 -19.9015
20 C1b C 26.8200 -19.2025
21 C1y C 32.8818 -19.9094
22 C2y C 31.6781 -19.2142
23 C2y C 34.1029 -19.2142
24 C8y C 32.8758 -21.3117
25 C2y C 31.6781 -17.8062
26 C7a C 30.4687 -19.9037
27 C2y C 34.1029 -17.8062
28 C7a C 35.3181 -19.9094
29 C8x C 31.6606 -22.0187
30 C8x C 34.0912 -22.0187
31 N1x N 32.8818 -17.1051
32 C1a C 30.4687 -17.0934
33 O7a O 29.2535 -19.2083
34 O6a O 30.4746 -21.3117
35 C1a C 35.3240 -17.1051
36 O7a O 36.5334 -19.2142
37 O6a O 35.3240 -21.3176
38 C8y C 31.6606 -23.4210
39 C8x C 34.0912 -23.4267
40 C1b C 28.0383 -19.8977
41 C1a C 37.7486 -19.9094
42 C8x C 32.8701 -24.1219
43 N2b N 30.4512 -24.1219 #+
44 O3a O 29.2360 -23.4151
45 O3a O 30.4629 -25.5242 #-
BOND 49
1 14 15 1
2 15 16 2
3 16 17 1
4 17 18 2
5 18 13 1
6 6 1 1
7 5 19 1
8 19 20 1
9 7 8 2
10 8 9 1
11 9 10 2
12 10 11 1
13 11 12 2
14 12 7 1
15 10 2 1
16 2 13 1
17 1 2 1
18 2 3 1
19 3 4 1
20 4 5 1
21 5 6 1
22 13 14 2
23 21 22 1
24 21 23 1
25 21 24 1
26 22 25 2
27 22 26 1
28 23 27 2
29 23 28 1
30 24 29 1
31 24 30 2
32 25 31 1
33 25 32 1
34 26 33 1
35 26 34 2
36 27 35 1
37 28 36 1
38 28 37 2
39 29 38 2
40 30 39 1
41 33 40 1
42 36 41 1
43 38 42 1
44 38 43 1
45 40 20 1
46 43 44 2
47 43 45 1
48 27 31 1
49 39 42 2
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