ATOM 40
1 O1a O 25.8944 -15.8925
2 C1b C 27.1050 -15.1916
3 C1c C 28.3155 -15.8925
4 C1c C 29.5261 -15.1916
5 C1c C 30.7366 -15.8925
6 C1c C 31.9472 -15.1916
7 C6a C 33.1577 -15.8925
8 O6a O 34.3683 -15.1916 #-
9 O6a O 33.1577 -17.2942
10 O1a O 31.9472 -13.7899
11 O1a O 29.5261 -13.7899
12 O1a O 30.7366 -17.2942
13 O1a O 28.3155 -17.2942
14 Z Fe 38.0872 -16.0342 #3+
15 O1a O 25.8944 -15.8925
16 C1b C 27.1050 -15.1916
17 C1c C 28.3155 -15.8925
18 C1c C 29.5261 -15.1916
19 O1a O 29.5261 -13.7899
20 C1c C 30.7366 -15.8925
21 O1a O 30.7366 -17.2942
22 C1c C 31.9472 -15.1916
23 O1a O 31.9472 -13.7899
24 C6a C 33.1577 -15.8925
25 O6a O 34.3683 -15.1916 #-
26 O6a O 33.1577 -17.2942
27 O1a O 28.3155 -17.2942
28 O1a O 25.8944 -15.8925
29 C1b C 27.1050 -15.1916
30 C1c C 28.3155 -15.8925
31 C1c C 29.5261 -15.1916
32 O1a O 29.5261 -13.7899
33 C1c C 30.7366 -15.8925
34 O1a O 30.7366 -17.2942
35 C1c C 31.9472 -15.1916
36 O1a O 31.9472 -13.7899
37 C6a C 33.1577 -15.8925
38 O6a O 34.3683 -15.1916 #-
39 O6a O 33.1577 -17.2942
40 O1a O 28.3155 -17.2942
BOND 36
1 3 4 1
2 6 10 1 #Up
3 4 11 1 #Up
4 4 5 1
5 5 12 1 #Up
6 1 2 1
7 3 13 1 #Down
8 5 6 1
9 6 7 1
10 2 3 1
11 7 8 1
12 7 9 2
13 17 18 1
14 22 23 1 #Up
15 18 19 1 #Up
16 18 20 1
17 20 21 1 #Up
18 15 16 1
19 17 27 1 #Down
20 20 22 1
21 22 24 1
22 16 17 1
23 24 25 1
24 24 26 2
25 30 31 1
26 35 36 1 #Up
27 31 32 1 #Up
28 31 33 1
29 33 34 1 #Up
30 28 29 1
31 30 40 1 #Down
32 33 35 1
33 35 37 1
34 29 30 1
35 37 38 1
36 37 39 2
BRACKET 1 24.8500 -18.2700 24.8500 -12.9500
1 35.3500 -12.9500 35.3500 -18.2700
1 3
ORIGINAL 1 1 2 3 4 11 5 12 6 10 7 8 9 13
REPEAT 1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
1 31 32 33 34 35 36 37 38 39 40
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