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
60
61
62
63
64
65
66
|
# Name: NoName
# Creating user name: stiefni2
# Creation time: 13. 06. 2008 16:19
# Modifying user name: stiefni2
# Modification time: 13. 06. 2008 16:19
# Program: corina 3.40 0006 02.08.2006
@<TRIPOS>MOLECULE
NoName
22 23 0 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 0.1339 1.0711 0.7666 C.ar
2 C2 1.3156 1.7837 0.7824 C.ar
3 C3 2.3714 1.3632 -0.0135 C.ar
4 C4 2.1995 0.2341 -0.8013 C.ar
5 C5 0.9914 -0.4323 -0.7698 C.ar
6 N6 0.0021 -0.0041 0.0020 N.ar
7 C7 -1.1932 -0.6942 0.0102 C.ar
8 C8 -1.1991 -2.0832 -0.0960 C.ar
9 C9 -2.3973 -2.7684 -0.0873 C.ar
10 C10 -3.5906 -2.0784 0.0265 C.ar
11 C11 -3.5905 -0.6992 0.1317 C.ar
12 C12 -2.3977 -0.0046 0.1303 C.ar
13 H13 -0.6906 1.3899 1.3869 H
14 H14 1.4172 2.6590 1.4069 H
15 H15 3.3067 1.9031 -0.0198 H
16 H16 3.0017 -0.1191 -1.4322 H
17 H17 0.8502 -1.3117 -1.3807 H
18 H18 -0.2679 -2.6229 -0.1852 H
19 H19 -2.4030 -3.8452 -0.1699 H
20 H20 -4.5259 -2.6184 0.0328 H
21 H21 -4.5251 -0.1652 0.2196 H
22 H22 -2.3987 1.0723 0.2126 H
@<TRIPOS>BOND
1 1 6 ar
2 1 2 ar
3 1 13 1
4 2 3 ar
5 2 14 1
6 3 4 ar
7 3 15 1
8 4 5 ar
9 4 16 1
10 5 6 ar
11 5 17 1
12 6 7 1
13 7 12 ar
14 7 8 ar
15 8 9 ar
16 8 18 1
17 9 10 ar
18 9 19 1
19 10 11 ar
20 10 20 1
21 11 12 ar
22 11 21 1
23 12 22 1
# End of record
|
