ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/freemol/trunk/smi23d/src/mengine/output.sdf
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (12 years, 5 months ago) by tjod
File size: 1971 byte(s)
Log Message:
test

Line User Rev File contents
1 tjod 3
2     PCMODEL v9.1 1.00000 0.00000
3    
4     24 25 0 0 0 0 1 V2000
5     -0.9141 -2.7234 0.0000 N 0 0 0 0 0 0
6     -0.8562 -0.5001 0.0000 N 0 0 0 0 0 0
7     -0.3210 0.8376 0.0000 C 0 0 0 0 0 0
8     -0.1313 -1.6625 0.0000 C 0 0 0 0 0 0
9     -3.3631 -0.0708 0.0000 C 0 0 0 0 0 0
10     -5.8034 -0.1707 0.0000 C 0 0 0 0 0 0
11     -4.5662 -2.2610 0.0000 C 0 0 0 0 0 0
12     -3.3018 -4.3868 0.0000 C 0 0 0 0 0 0
13     -2.1771 -2.2129 0.0000 C 0 0 0 0 0 0
14     -2.1756 -0.8512 0.0000 C 0 0 0 0 0 0
15     -3.3504 1.1565 0.0000 O 0 0 0 0 0 0
16     -5.6446 -2.8625 0.0000 O 0 0 0 0 0 0
17     -4.5232 -0.8508 0.0000 N 0 0 0 0 0 0
18     -3.3452 -2.9361 0.0000 N 0 0 0 0 0 0
19     0.7711 0.7937 0.0000 H 0 0 0 0 0 0
20     -0.6690 1.3514 0.8996 H 0 0 0 0 0 0
21     -0.6690 1.3514 -0.8996 H 0 0 0 0 0 0
22     0.9514 -1.6812 0.0000 H 0 0 0 0 0 0
23     -5.7016 0.9173 0.0000 H 0 0 0 0 0 0
24     -6.3673 -0.4743 0.8880 H 0 0 0 0 0 0
25     -6.3673 -0.4743 -0.8880 H 0 0 0 0 0 0
26     -4.3032 -4.8253 0.0000 H 0 0 0 0 0 0
27     -2.7709 -4.7278 -0.8945 H 0 0 0 0 0 0
28     -2.7709 -4.7278 0.8945 H 0 0 0 0 0 0
29     1 9 1 0
30     1 4 2 0
31     2 4 1 0
32     2 10 1 0
33     2 3 1 0
34     3 15 1 0
35     3 16 1 0
36     3 17 1 0
37     4 18 1 0
38     5 13 1 0
39     5 10 1 0
40     5 11 2 0
41     6 13 1 0
42     6 19 1 0
43     6 20 1 0
44     6 21 1 0
45     7 13 1 0
46     7 14 1 0
47     7 12 2 0
48     8 14 1 0
49     8 22 1 0
50     8 23 1 0
51     8 24 1 0
52     9 14 1 0
53     9 10 2 0
54     M END
55     > <title>
56    
57     > <MMFF94 energy>
58     -122.528072
59     > <dipole moment>
60     3.870719
61     > <xLogP>
62     -2.547000
63     > <Point Group>
64     Cs
65     > <Moments of Inertia>
66     78.5387958.3 117.9940268.3 194.9274908.3
67     > <thermodynamics dE, dH, S, dG, CP>
68     1.5015988.3 2.0940238.3 112.2850118.3 -31.3837558.3 48.9067158.3
69    
70     $$$$