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
67
68
69
70
71
72
73
74
75
76
|
# Name: NoName
# Creating user name: stiefni2
# Creation time: 22. 05. 2008 14:13
# Modifying user name: stiefni2
# Modification time: 22. 05. 2008 14:13
# Program: corina 3.40 0006 02.08.2006
@<TRIPOS>MOLECULE
NoName
28 27 0 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 -1.5899 -2.8460 -0.9456 C.3
2 N2 -0.4745 -2.0063 -0.5018 N.pl3
3 C3 -0.6685 -0.7104 -0.2695 C.cat
4 N4 0.3637 0.0734 0.0324 N.pl3
5 H5 0.2134 0.9984 0.2826 H
6 C6 1.7271 -0.4609 -0.0133 C.3
7 N7 -1.9349 -0.1815 -0.3415 N.pl3
8 C8 -2.1194 1.1762 -0.2369 C.cat
9 N9 -3.2893 1.6590 0.1746 N.pl3
10 H10 -3.9549 1.0622 0.5510 H
11 C11 -3.5719 3.0918 0.0590 C.3
12 N12 -1.1283 2.0083 -0.5472 N.pl3
13 C13 -1.2392 3.4328 -0.2234 C.3
14 H14 -1.2240 -3.8483 -1.1682 H
15 H15 -2.3402 -2.9000 -0.1568 H
16 H16 -2.0354 -2.4145 -1.8419 H
17 H17 0.4055 -2.3949 -0.3773 H
18 H18 1.8149 -1.2928 0.6855 H
19 H19 1.9472 -0.8092 -1.0224 H
20 H20 2.4335 0.3218 0.2631 H
21 H21 -2.6985 -0.7666 -0.4660 H
22 H22 -3.4291 3.4082 -0.9743 H
23 H23 -4.6020 3.2843 0.3588 H
24 H24 -2.8949 3.6491 0.7064 H
25 H25 -0.3323 1.6716 -0.9877 H
26 H26 -2.0434 3.8771 -0.8099 H
27 H27 -1.4573 3.5481 0.8383 H
28 H28 -0.2995 3.9329 -0.4578 H
@<TRIPOS>BOND
1 1 2 1
2 1 14 1
3 1 15 1
4 1 16 1
5 2 3 ar
6 2 17 1
7 3 4 ar
8 3 7 ar
9 4 5 1
10 4 6 1
11 6 18 1
12 6 19 1
13 6 20 1
14 7 8 ar
15 7 21 1
16 8 9 ar
17 8 12 ar
18 9 10 1
19 9 11 1
20 11 22 1
21 11 23 1
22 11 24 1
23 12 13 1
24 12 25 1
25 13 26 1
26 13 27 1
27 13 28 1
# End of record
|
