Ticket #7887: AcCAA.mol2

# Candidate Structure: initial geometry optimization and frequency calculation w
# Created by GaussView 5.0.8
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@<TRIPOS>MOLECULE
Molecule Name
39 38
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1 N1    -2.1770     1.5455    -0.0215 N
2 C2    -2.0592     0.7231     1.1735 C
3 C3    -0.9829    -0.3384     1.0319 C
4 O4    -0.1833    -0.5863     1.9344 O
5 N5    -0.9815    -0.9995    -0.1406 N
6 C6    -0.0775    -2.1125    -0.3651 C
7 C7     1.3831    -1.6981    -0.5463 C
8 O8     2.2340    -2.5707    -0.6886 O
9 N9     1.6551    -0.3846    -0.5388 N
10 C10     3.0177     0.1088    -0.5375 C
11 C11     3.5204     0.4718     0.8629 C
12 O12     4.6387     0.9628     0.9900 O
13 N13     2.6976     0.2191     1.8872 N
14 H14     1.7570    -0.1160     1.7931 H
15 H15     3.0217     0.4533     2.8006 H
16 H16     3.6554    -0.6863    -0.8941 H
17 C17     3.1412     1.3475    -1.4391 C
18 H18     2.9755     1.0690    -2.4734 H
19 H19     2.3934     2.0752    -1.1495 H
20 H20     4.1282     1.7725    -1.3285 H
21 H21     0.9288     0.3002    -0.4531 H
22 H22    -0.0742    -2.7691     0.4962 H
23 C23    -0.5231    -2.9005    -1.6052 C
24 H24    -1.5197    -3.2971    -1.4557 H
25 H25     0.1736    -3.7080    -1.7776 H
26 H26    -0.5328    -2.2508    -2.4733 H
27 H27    -1.8280    -0.9439    -0.6848 H
28 H28    -1.7625     1.3239     2.0214 H
29 C29    -3.4526     0.0572     1.4348 C
30 H30    -3.3088    -0.7205     2.1760 H
31 H31    -4.0815     0.8170     1.8859 H
32 S32    -4.2701    -0.6003    -0.0788 S
33 H33    -3.0591     1.4354    -0.4956 H
34 C34    -1.1370     2.1323    -0.6129 C
35 O35     0.0171     2.0535    -0.1812 O
36 C36    -1.4758     2.8923    -1.8814 C
37 H37    -0.5808     3.3612    -2.2597 H
38 H38    -2.2297     3.6426    -1.6770 H
39 H39    -1.8710     2.2070    -2.6233 H
@<TRIPOS>BOND
1 1 2 1
2 1 33 1
3 1 34 Ar
4 2 3 1
5 2 28 1
6 2 29 1
7 3 4 2
8 3 5 Ar
9 5 6 1
10 5 27 1
11 6 7 1
12 6 22 1
13 6 23 1
14 7 8 2
15 7 9 Ar
16 9 10 1
17 9 21 1
18 10 11 1
19 10 16 1
20 10 17 1
21 11 12 2
22 11 13 Ar
23 13 14 1
24 13 15 1
25 17 18 1
26 17 19 1
27 17 20 1
28 23 24 1
29 23 25 1
30 23 26 1
31 29 30 1
32 29 31 1
33 29 32 1
34 34 35 2
35 34 36 1
36 36 37 1
37 36 38 1
38 36 39 1