ATOM 45
1 Z Ca 5.9609 -12.5160 #2+
2 C6a C 10.6400 -11.6900
3 C1b C 11.8524 -12.3900
4 O6a O 9.4276 -12.3900 #-
5 C1b C 13.0479 -11.6996
6 C1b C 14.2353 -12.3851
7 C1b C 15.4265 -11.6971
8 C1b C 16.6160 -12.3838
9 C1b C 17.8061 -11.6965
10 C1b C 18.9962 -12.3835
11 C1c C 20.1860 -11.6963
12 C1b C 21.3762 -12.3834
13 C1b C 22.5660 -11.6962
14 C1c C 23.7562 -12.3834
15 C1b C 24.9460 -11.6962
16 C1b C 26.1362 -12.3834
17 C1b C 27.3260 -11.6962
18 C1b C 28.5162 -12.3834
19 C1b C 29.7060 -11.6962
20 C1a C 30.8962 -12.3834
21 X I 20.1860 -10.2902
22 X I 23.7565 -13.7897
23 O6a O 10.6400 -10.2900
24 C6a C 10.6400 -11.6900
25 C1b C 11.8524 -12.3900
26 C1b C 13.0479 -11.6996
27 C1b C 14.2353 -12.3851
28 C1b C 15.4265 -11.6971
29 C1b C 16.6160 -12.3838
30 C1b C 17.8061 -11.6965
31 C1b C 18.9962 -12.3835
32 C1c C 20.1860 -11.6963
33 C1b C 21.3762 -12.3834
34 C1b C 22.5660 -11.6962
35 C1c C 23.7562 -12.3834
36 C1b C 24.9460 -11.6962
37 C1b C 26.1362 -12.3834
38 C1b C 27.3260 -11.6962
39 C1b C 28.5162 -12.3834
40 C1b C 29.7060 -11.6962
41 C1a C 30.8962 -12.3834
42 X I 23.7565 -13.7897
43 X I 20.1860 -10.2902
44 O6a O 9.4276 -12.3900 #-
45 O6a O 10.6400 -10.2900
BOND 42
1 2 3 1
2 2 4 1
3 3 5 1
4 5 6 1
5 6 7 1
6 7 8 1
7 8 9 1
8 9 10 1
9 10 11 1
10 11 12 1
11 12 13 1
12 13 14 1
13 14 15 1
14 15 16 1
15 16 17 1
16 17 18 1
17 18 19 1
18 19 20 1
19 11 21 1
20 14 22 1
21 2 23 2
22 24 25 1
23 24 44 1
24 25 26 1
25 26 27 1
26 27 28 1
27 28 29 1
28 29 30 1
29 30 31 1
30 31 32 1
31 32 33 1
32 33 34 1
33 34 35 1
34 35 36 1
35 36 37 1
36 37 38 1
37 38 39 1
38 39 40 1
39 40 41 1
40 32 43 1
41 35 42 1
42 24 45 2
BRACKET 1 8.6800 -14.9800 8.6800 -9.1000
1 33.1100 -9.1000 33.1100 -14.9800
1 2
ORIGINAL 1 2 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18
1 19 20 22 21 4 23
REPEAT 1 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
1 40 41 42 43 44 45
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