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fredrikw/CheS-Mapper-iss1.sdf

Created March 28, 2012 08:52
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Test file for CheS-Mapper issue #1
Raw
CheS-Mapper-iss1.sdf
benz
ChemDraw03281210432D
6 6 0 0 0 0 0 0 0 0999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
M END
> <myprop>
4.2534
$$$$
tol
ChemDraw03281210432D
7 7 0 0 0 0 0 0 0 0999 V2000
-0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
M END
> <myprop>
42.3434
$$$$
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