Candidate_v1.6.1
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Last change
on this file was 878044, checked in by Frederik Heber <heber@…>, 13 years ago |
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Added (simple) regression tests for joiner and analyzer for heptan.
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-
Property mode
set to
100644
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File size:
640 bytes
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| 1 | 18
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| 2 | NCI NSC 60545 NSC60545 1,4-butanediamine
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| 3 | N 0.0000 0.0000 0.0000
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| 4 | C -1.4400 0.1400 0.0400
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| 5 | C -1.8200 1.5800 0.3400
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| 6 | C -3.3200 1.7400 0.6400
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| 7 | C -4.0200 2.6800 -0.3400
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| 8 | N -5.3600 2.9800 0.1200
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| 9 | H 0.3728 0.5922 -0.7144
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| 10 | H 0.2371 -0.9511 -0.1980
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| 11 | H -1.8305 -0.4915 0.8105
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| 12 | H -1.8489 -0.1433 -0.9073
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| 13 | H -1.5967 2.1641 -0.5283
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| 14 | H -1.2621 1.9127 1.1903
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| 15 | H -3.4106 2.1660 1.6173
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| 16 | H -3.7850 0.7780 0.5832
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| 17 | H -4.0792 2.2039 -1.2964
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| 18 | H -3.4614 3.5894 -0.4167
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| 19 | H -5.8857 2.1323 0.1908
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| 20 | H -5.8057 3.5953 -0.5302
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