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
|
@<TRIPOS>MOLECULE
*****
9 8 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -0.3899 0.8159 0.0259 C.2 1 LIG1 0.0407
2 C -0.6431 -0.5961 -0.3939 C.3 1 LIG1 -0.0262
3 N 0.7295 1.2245 0.5702 N.2 1 LIG1 -0.1003
4 O 1.8510 0.4512 0.8495 O.2 1 LIG1 -0.4095
5 H -1.1790 1.5449 -0.1290 H 1 LIG1 0.0812
6 H -0.5786 -1.2775 0.4840 H 1 LIG1 0.0288
7 H 0.0907 -0.9050 -1.1721 H 1 LIG1 0.0288
8 H -1.6646 -0.6868 -0.8271 H 1 LIG1 0.0288
9 H 1.7841 -0.5711 0.5925 H 1 LIG1 0.3278
@<TRIPOS>BOND
1 1 2 1
2 1 3 2
3 3 4 1
4 1 5 1
5 2 6 1
6 2 7 1
7 2 8 1
8 4 9 1
|
