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root/freemol/trunk/smi23d/src/mengine/output.sdf
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (11 years, 4 months ago) by tjod
File size: 1971 byte(s)
Log Message:
test

Line File contents
1
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 $$$$