ATOM 44
1 Z Ca 20.4728 -5.3825 #2+
2 O0 O 21.4098 -8.4638
3 C8x C 4.9000 -4.9000
4 C8x C 4.9000 -6.3000
5 C8x C 6.1124 -7.0000
6 C8y C 7.3249 -6.3000
7 C8x C 7.3249 -4.9000
8 C8x C 6.1124 -4.2000
9 C5a C 8.5560 -7.0110
10 N1b N 9.7612 -6.3153
11 O5a O 8.5557 -8.3999
12 C8y C 10.9435 -6.9981
13 C8x C 10.9434 -8.3998
14 C8x C 12.1558 -9.0999
15 C8y C 13.3683 -8.4000
16 C8y C 13.3684 -6.9983
17 C8x C 12.1560 -6.2982
18 O1a O 14.5814 -6.2982
19 C6a C 14.5819 -9.1009
20 O6a O 15.7782 -8.4101 #-
21 O6a O 14.5819 -10.4998
22 O0 O 21.4098 -8.4638
23 O0 O 21.4098 -8.4638
24 O0 O 21.4098 -8.4638
25 O0 O 21.4098 -8.4638
26 C8x C 4.9000 -4.9000
27 C8x C 4.9000 -6.3000
28 C8x C 6.1124 -7.0000
29 C8y C 7.3249 -6.3000
30 C8x C 7.3249 -4.9000
31 C8x C 6.1124 -4.2000
32 C5a C 8.5560 -7.0110
33 N1b N 9.7612 -6.3153
34 C8y C 10.9435 -6.9981
35 C8x C 10.9434 -8.3998
36 C8x C 12.1558 -9.0999
37 C8y C 13.3683 -8.4000
38 C8y C 13.3684 -6.9983
39 C8x C 12.1560 -6.2982
40 O1a O 14.5814 -6.2982
41 C6a C 14.5819 -9.1009
42 O6a O 15.7782 -8.4101 #-
43 O6a O 14.5819 -10.4998
44 O5a O 8.5557 -8.3999
BOND 40
1 3 4 2
2 4 5 1
3 5 6 2
4 6 7 1
5 7 8 2
6 3 8 1
7 6 9 1
8 9 10 1
9 9 11 2
10 10 12 1
11 12 13 2
12 13 14 1
13 14 15 2
14 15 16 1
15 16 17 2
16 12 17 1
17 16 18 1
18 15 19 1
19 19 20 1
20 19 21 2
21 26 27 2
22 27 28 1
23 28 29 2
24 29 30 1
25 30 31 2
26 26 31 1
27 29 32 1
28 32 33 1
29 32 44 2
30 33 34 1
31 34 35 2
32 35 36 1
33 36 37 2
34 37 38 1
35 38 39 2
36 34 39 1
37 38 40 1
38 37 41 1
39 41 42 1
40 41 43 2
BRACKET 1 19.3900 -9.3100 19.3900 -7.7000
1 21.9800 -7.7000 21.9800 -9.3100
1 5
ORIGINAL 1 2
REPEAT 1 22 23 24 25
2 4.6900 -10.9200 4.6900 -3.5000
2 16.8000 -3.5000 16.8000 -10.9200
2 2
ORIGINAL 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19
2 20 21 11
REPEAT 2 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41
2 42 43 44
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