ATOM 42
1 C1x C 17.3054 -21.2964
2 C1y C 17.3054 -22.6728
3 C1x C 18.4904 -23.3506
4 C1x C 18.4904 -20.5978
5 C1z C 19.6754 -21.2964
6 C1y C 19.6695 -22.6728
7 C1x C 20.8562 -23.3589
8 C1y C 22.0493 -22.6832
9 C1y C 20.8680 -20.6061
10 C1y C 22.0486 -21.3110
11 C1y C 22.0773 -18.5645
12 C1x C 20.8770 -19.2342
13 C1z C 23.2579 -19.2625
14 C1y C 23.2343 -20.6403
15 C1x C 25.6213 -20.6811
16 C1x C 25.6448 -19.3033
17 C1y C 24.4593 -18.5896
18 C1c C 24.4627 -17.2166
19 C1b C 25.6557 -16.5249
20 C1b C 26.8415 -17.2094
21 C5a C 28.0274 -16.5178
22 N1b N 29.2203 -17.2025
23 C1b C 30.4062 -16.5108
24 C1b C 31.5920 -17.1954
25 C1b C 32.7848 -16.5037
26 N1d N 33.9778 -17.1883 #+
27 C1b C 35.1636 -16.4966
28 C1b C 36.3495 -17.1813
29 C1a C 23.3370 -16.0342
30 C1a C 23.2487 -18.1672
31 O1a O 22.0771 -17.1883
32 C1a C 19.6629 -19.9271
33 O1a O 23.2362 -23.3718
34 O1a O 16.1101 -23.3594
35 O5a O 28.0243 -15.1413
36 C1a C 32.8272 -18.0424
37 C1a C 35.0718 -18.0424
38 C1b C 37.5425 -16.4896
39 S4a S 38.7283 -17.1813
40 O1d O 39.9213 -17.8518 #-
41 O1d O 39.6458 -16.0026
42 O1d O 37.6765 -18.2472
BOND 45
1 21 22 1
2 5 6 1
3 22 23 1
4 23 24 1
5 9 12 1
6 24 25 1
7 10 14 1
8 25 26 1
9 13 11 1
10 26 27 1
11 11 12 1
12 27 28 1
13 13 14 1
14 18 29 1 #Down
15 1 2 1
16 1 4 1
17 13 30 1 #Up
18 2 3 1
19 11 31 1 #Down
20 5 9 1
21 6 7 1
22 5 32 1 #Up
23 15 16 1
24 16 17 1
25 8 33 1 #Down
26 17 13 1
27 14 15 1
28 7 8 1
29 2 34 1 #Down
30 17 18 1
31 21 35 2
32 8 10 1
33 26 36 1
34 18 19 1
35 26 37 1
36 9 10 1
37 28 38 1
38 19 20 1
39 38 39 1
40 3 6 1
41 39 40 1
42 20 21 1
43 39 41 2
44 5 4 1
45 39 42 2
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