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
|
@<TRIPOS>MOLECULE
CITSED10
9 8 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N12 -8.5812 -5.3902 15.2107 N.3 0 CITS -0.7544
2 C32 -9.1947 -4.9659 14.1285 C.3 0 CITS 0.5588
3 N22 -9.2732 -3.7019 13.7582 N.3 0 CITS -0.5374
4 O52 -8.6561 -2.7703 14.5864 O.2 0 CITS -0.167
5 H52 -8.8162 -1.9036 14.1591 H 0 CITS 0.4
6 H22 -9.755 -3.3958 12.9135 H 0 CITS 0.45
7 H32 -9.6703 -5.7029 13.4938 H 0 CITS 0.15
8 H112 -8.1274 -4.7207 15.8227 H 0 CITS 0.45
9 H122 -8.5464 -6.3735 15.4559 H 0 CITS 0.45
@<TRIPOS>BOND
1 1 9 1
2 1 8 1
3 1 2 2
4 2 7 1
5 2 3 1
6 3 6 1
7 3 4 2
8 4 5 1
@<TRIPOS>SUBSTRUCTURE
1 CITS 1
|
