blob: 8769b7c798b01ab5bed4bd70f07114c1f9bc9045 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
|
COMPND asn.inp.log
AUTHOR GENERATED BY OPEN BABEL 2.0.0rc1
HETATM 1 N LIG 1 -0.747 1.499 0.840 1.00 0.00 N
HETATM 2 C LIG 1 0.311 0.492 0.972 1.00 0.00 C
HETATM 3 C LIG 1 1.458 0.588 -0.041 1.00 0.00 C
HETATM 4 O LIG 1 2.571 0.152 0.144 1.00 0.00 O
HETATM 5 O LIG 1 1.085 1.199 -1.191 1.00 0.00 O
HETATM 6 C LIG 1 -0.280 -0.941 0.934 1.00 0.00 C
HETATM 7 C LIG 1 -0.994 -1.260 -0.380 1.00 0.00 C
HETATM 8 O LIG 1 -0.462 -1.888 -1.283 1.00 0.00 O
HETATM 9 N LIG 1 -2.277 -0.786 -0.455 1.00 0.00 N
HETATM 10 H LIG 1 -0.406 2.398 1.170 1.00 0.00 H
HETATM 11 H LIG 1 -0.965 1.630 -0.146 1.00 0.00 H
HETATM 12 H LIG 1 0.782 0.612 1.952 1.00 0.00 H
HETATM 13 H LIG 1 -0.975 -1.031 1.775 1.00 0.00 H
HETATM 14 H LIG 1 0.524 -1.671 1.051 1.00 0.00 H
HETATM 15 H LIG 1 1.847 1.137 -1.792 1.00 0.00 H
HETATM 16 H LIG 1 -2.597 -0.096 0.210 1.00 0.00 H
HETATM 17 H LIG 1 -2.747 -0.861 -1.346 1.00 0.00 H
CONECT 1 11 2 10
CONECT 2 3 1 6 12
CONECT 3 5 4 2
CONECT 4 3
CONECT 5 15 3
CONECT 6 7 2 14 13
CONECT 7 8 9 6
CONECT 8 7
CONECT 9 17 7 16
CONECT 10 1
CONECT 11 1
CONECT 12 2
CONECT 13 6
CONECT 14 6
CONECT 15 5
CONECT 16 9
CONECT 17 9
MASTER 0 0 0 0 0 0 0 0 17 0 17 0
END
|