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
|
# Name: lonePairMol
# Creating user name: stiefni2
# Creation time: Mon May 19 11:58:32 2008
# Modifying user name: stiefni2
# Modification time: Mon May 19 12:02:02 2008
@<TRIPOS>MOLECULE
lonePairMol
13 12 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 -3.8702 0.8742 0.0000 C.2 1 FORMIC_ACID 0.0000
2 O1 -3.8795 2.0941 0.0000 O.2 1 FORMIC_ACID 0.0000
3 O2 -2.7134 0.2179 0.0000 O.3 1 FORMIC_ACID 0.0000
4 C4 -5.0778 -0.0173 0.0000 C.3 1 FORMIC_ACID 0.0000
5 C5 -1.9656 0.5686 -1.1674 C.3 1 FORMIC_ACID 0.0000
6 LP1 -4.7493 2.5875 -0.0000 LP 1 FORMIC_ACID 0.0000
7 LP2 -3.0173 2.6007 0.0000 LP 1 FORMIC_ACID 0.0000
8 H1 -4.7568 -1.0694 0.0000 H 1 FORMIC_ACID 0.0000
9 H2 -5.6808 0.1821 -0.8982 H 1 FORMIC_ACID 0.0000
10 H3 -5.6808 0.1821 0.8981 H 1 FORMIC_ACID 0.0000
11 H4 -1.0090 0.0256 -1.1669 H 1 FORMIC_ACID 0.0000
12 H5 -1.7725 1.6515 -1.1675 H 1 FORMIC_ACID 0.0000
13 H6 -2.5401 0.2984 -2.0657 H 1 FORMIC_ACID 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 3 1
3 1 4 1
4 3 5 1
5 2 6 du
6 2 7 du
7 4 8 1
8 4 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 5 13 1
@<TRIPOS>SUBSTRUCTURE
1 FORMIC_ACID 1 PERM 0 **** **** 0 ROOT
|
