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:
563 bytes
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| 1 | 16
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| 2 | NCI NSC 60542 2,5-Dioxahexane
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| 3 | C 0.7375 -0.7635 -0.2032
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| 4 | C -0.7375 -0.7635 0.2032
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| 5 | O 1.3757 0.4033 0.3196
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| 6 | O -1.3757 0.4033 -0.3196
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| 7 | C 2.7430 0.3456 -0.0917
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| 8 | C -2.7430 0.3456 0.0917
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| 9 | H 1.2243 -1.6534 0.1956
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| 10 | H 0.8147 -0.7635 -1.2905
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| 11 | H -1.2243 -1.6534 -0.1956
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| 12 | H -0.8147 -0.7635 1.2905
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| 13 | H 3.2732 1.2200 0.2858
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| 14 | H 3.2041 -0.5585 0.3057
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| 15 | H 2.7946 0.3315 -1.1804
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| 16 | H -3.2732 1.2200 -0.2858
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| 17 | H -3.2041 -0.5585 -0.3057
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| 18 | H -2.7946 0.3315 1.1804
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