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root/group/trunk/OOPSE/samples/alkane/init_butane.eor
Revision: 397
Committed: Tue Mar 25 01:06:10 2003 UTC (21 years, 3 months ago) by gezelter
File size: 11524 byte(s)
Log Message:
moved tests to samples

File Contents

# Content
1 128
2 20 20 20
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