ATOM 42
1 N1y N 20.9062 -14.3073
2 C5x C 22.1677 -13.6999
3 N1y N 23.4370 -14.3014
4 C1y C 23.7541 -15.6593
5 C1y C 20.6001 -15.6869
6 C1y C 22.8902 -16.7696
7 C1y C 21.4847 -16.7778
8 O1a O 20.8793 -18.0575
9 O1a O 23.5197 -18.0471
10 C1b C 19.2131 -16.0142
11 C8y C 18.8099 -17.3560
12 C1b C 19.8305 -13.4548
13 C8y C 18.5122 -13.9774
14 C8x C 17.4303 -13.1202
15 C8x C 16.1248 -13.6376
16 C8y C 15.9201 -15.0267
17 C8x C 17.0021 -15.8838
18 C8x C 18.3075 -15.3665
19 C8x C 17.4523 -17.6762
20 C8x C 17.0482 -19.0210
21 C8x C 18.0107 -20.0434
22 C8x C 19.3684 -19.7231
23 C8x C 19.7725 -18.3783
24 C1b C 24.5232 -13.4255
25 C8y C 25.8166 -13.9251
26 C8x C 26.0322 -15.3039
27 C8x C 27.3421 -15.8097
28 C8y C 28.4351 -14.9282
29 C8x C 28.2195 -13.5494
30 C8x C 26.9096 -13.0436
31 C1b C 25.1078 -15.9564
32 C8y C 25.5336 -17.2963
33 C8x C 24.6055 -18.3139
34 C8x C 25.0309 -19.6521
35 C8x C 26.4025 -19.9528
36 C8x C 27.3305 -18.9352
37 C8x C 26.9052 -17.5970
38 O5x O 22.1635 -12.2984
39 C1b C 29.7219 -15.4249
40 O1a O 30.8407 -14.5223
41 C1b C 14.5845 -15.5557
42 O1a O 13.4646 -14.6682
BOND 46
1 3 4 1
2 1 5 1
3 4 6 1
4 2 3 1
5 5 7 1
6 1 2 1
7 6 7 1
8 7 8 1 #Up
9 6 9 1 #Down
10 5 10 1 #Up
11 10 11 1
12 1 12 1
13 12 13 1
14 13 14 2
15 14 15 1
16 15 16 2
17 16 17 1
18 17 18 2
19 13 18 1
20 11 19 2
21 19 20 1
22 20 21 2
23 21 22 1
24 22 23 2
25 11 23 1
26 3 24 1
27 24 25 1
28 25 26 2
29 26 27 1
30 27 28 2
31 28 29 1
32 29 30 2
33 25 30 1
34 4 31 1 #Down
35 31 32 1
36 32 33 2
37 33 34 1
38 34 35 2
39 35 36 1
40 36 37 2
41 32 37 1
42 2 38 2
43 28 39 1
44 39 40 1
45 16 41 1
46 41 42 1
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