ATOM 46
1 C1y C 1.5414 -0.2552
2 C1y C 0.9241 0.1034
3 O2a O 2.1552 0.0966
4 C1x C 1.5414 -0.9655
5 C1y C 0.3000 -0.2552
6 O2a O 0.9241 0.8172
7 C1y C 2.8586 0.5138
8 C1y C 0.9241 -1.3172
9 Z * 5.1690 -2.0241
10 O2x O 0.3000 -0.9655
11 C1a C -0.3172 0.1069
12 S4a S 0.9138 1.7241
13 C1y C 3.4793 0.1621
14 O2x O 2.8517 1.2310
15 O1a O 0.9241 -2.0345
16 O1d O 1.6379 1.7172
17 O1d O 0.1621 1.7241
18 O1d O 0.9172 2.4759 #-
19 C1y C 4.0931 0.5241
20 O1a O 3.4828 -0.5448
21 C1y C 3.4690 1.5931
22 Z * -0.7793 -2.0241
23 C1y C 4.0897 1.2345
24 O1a O 4.7172 0.1724
25 C1a C 3.4621 2.3034
26 O2a O 4.7069 1.5966
27 S4a S 5.4793 2.0621
28 O1d O 5.8414 1.4414
29 O1d O 5.0966 2.7138
30 O1d O 6.1276 2.4448 #-
31 C1y C -4.3724 0.0724
32 C1y C -3.7586 -0.2897
33 C1y C -5.0000 -0.2897
34 O2a O -4.3724 0.7862
35 C1x C -3.7586 -1.0000
36 O1a O -3.1379 0.0724
37 O2x O -5.0000 -1.0000
38 C1a C -5.6241 0.0724
39 S4a S -4.3897 1.7000
40 C1y C -4.3759 -1.3586
41 Z * -1.8897 -2.0207
42 O1d O -3.6621 1.6965
43 O1d O -5.1414 1.7000
44 O1d O -4.3862 2.4517 #-
45 O1a O -4.3759 -2.0759
46 Z * -6.1483 -2.0586
BOND 47
1 1 2 1
2 1 3 1 #Up
3 1 4 1
4 2 5 1
5 2 6 1 #Up
6 7 3 1 #Down
7 4 8 1
8 4 9 1
9 5 10 1
10 5 11 1 #Up
11 6 12 1
12 7 13 1
13 7 14 1
14 8 15 1 #Down
15 12 16 2
16 12 17 2
17 12 18 1
18 13 19 1
19 13 20 1 #Down
20 14 21 1
21 15 22 1
22 19 23 1
23 19 24 1 #Up
24 21 25 1 #Up
25 23 26 1 #Up
26 26 27 1
27 27 28 2
28 27 29 2
29 27 30 1
30 31 32 1
31 31 33 1
32 31 34 1 #Up
33 32 35 1
34 32 36 1 #Up
35 33 37 1
36 33 38 1 #Up
37 34 39 1
38 35 40 1
39 35 41 1
40 39 42 2
41 39 43 2
42 39 44 1
43 40 45 1 #Down
44 45 46 1
45 8 10 1
46 21 23 1
47 37 40 1
BRACKET 1 -0.0483 -2.3759 -0.0483 -1.6448
1 4.4690 -1.4828 4.4690 -2.2241
1 n
ORIGINAL 1 1 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17
1 18 19 20 21 23 24 25 26 27 28 29 30
REPEAT 1
2 -5.3138 -2.4207 -5.3138 -1.6897
2 -2.9103 -1.1276 -2.9103 -1.8655
2 n
ORIGINAL 2 31 32 33 34 35 36 37 38 39 40 42 43 44 45
REPEAT 2
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