blob: d429efec96d12a9c67c610fd6a3c66f3e8186791 (
plain) (
blame)
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
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
|
HEADER Nicotine, an insecticide
COMPND nicotine
AUTHOR Created by Dave Woodcock at Okanagan University College
AUTHOR email:woodcock@okanagan.bc.ca
AUTHOR Date revised: Fri Sep 1 09:41:05 2000 GENERATED BY BABEL 1.6
HETATM 1 C 1 0.000 0.000 0.000 1.00 0.00
HETATM 2 C 1 1.400 0.000 0.000 1.00 0.00
HETATM 3 C 1 2.082 1.223 0.000 1.00 0.00
HETATM 4 C 1 1.361 2.420 -0.060 1.00 0.00
HETATM 5 C 1 -0.037 2.388 -0.103 1.00 0.00
HETATM 6 N 1 -0.698 1.182 -0.064 1.00 0.00
HETATM 7 C 1 2.135 -1.320 0.103 1.00 0.00
HETATM 8 H 1 -0.543 -0.944 0.043 1.00 0.00
HETATM 9 H 1 3.168 1.256 0.062 1.00 0.00
HETATM 10 H 1 1.886 3.375 -0.067 1.00 0.00
HETATM 11 H 1 -0.604 3.318 -0.148 1.00 0.00
HETATM 12 H 1 2.087 -1.661 1.139 1.00 0.00
HETATM 13 N 1 1.561 -2.374 -0.749 1.00 0.00
HETATM 14 C 1 3.616 -1.255 -0.318 1.00 0.00
HETATM 15 C 1 3.943 -2.708 -0.713 1.00 0.00
HETATM 16 C 1 2.580 -3.434 -0.690 1.00 0.00
HETATM 17 C 1 1.359 -1.946 -2.144 1.00 0.00
HETATM 18 H 1 4.247 -0.910 0.502 1.00 0.00
HETATM 19 H 1 3.736 -0.608 -1.187 1.00 0.00
HETATM 20 H 1 4.627 -3.166 0.001 1.00 0.00
HETATM 21 H 1 4.371 -2.732 -1.715 1.00 0.00
HETATM 22 H 1 2.475 -3.968 0.255 1.00 0.00
HETATM 23 H 1 2.490 -4.135 -1.520 1.00 0.00
HETATM 24 H 1 2.299 -1.632 -2.594 1.00 0.00
HETATM 25 H 1 0.648 -1.122 -2.190 1.00 0.00
HETATM 26 H 1 0.956 -2.781 -2.717 1.00 0.00
CONECT 1 2 2 6 8
CONECT 2 1 1 3 7
CONECT 3 2 4 4 9
CONECT 4 3 3 5 10
CONECT 5 4 6 6 11
CONECT 6 1 5 5
CONECT 7 2 12 13 14
CONECT 8 1
CONECT 9 3
CONECT 10 4
CONECT 11 5
CONECT 12 7
CONECT 13 7 16 17
CONECT 14 7 15 18 19
CONECT 15 14 16 20 21
CONECT 16 13 15 22 23
CONECT 17 13 24 25 26
CONECT 18 14
CONECT 19 14
CONECT 20 15
CONECT 21 15
CONECT 22 16
CONECT 23 16
CONECT 24 17
CONECT 25 17
CONECT 26 17
MASTER 0 0 0 0 0 0 0 0 26 0 26 0
END
|
