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
|
# Created by UNITY Export Utility
# User: stiefni2
# Creation Date: Mon Aug 11 09:36:12 2008
@<TRIPOS>MOLECULE
unchargedRing
8 8 1
SMALL
No_CHARGES
@<TRIPOS>ATOM
1 C 1.8798 -0.5275 0.0000 C.ar 1 <1>
2 H 2.2329 -1.0125 0.0000 H 1 <1>
3 N 2.1898 0.4325 0.0000 N.ar 1 <1>
4 O 1.3798 1.0125 0.0000 O.3 1 <1>
5 C 0.5698 0.4325 0.0000 C.ar 1 <1>
6 H 0.0000 0.6204 0.0000 H 1 <1>
7 C 0.8798 -0.5275 0.0000 C.ar 1 <1>
8 H 0.5267 -1.0125 0.0000 H 1 <1>
@<TRIPOS>BOND
1 1 7 ar
2 1 3 ar
3 3 4 ar
4 4 5 ar
5 5 7 ar
6 1 2 1
7 5 6 1
8 7 8 1
@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT
|
