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:
558 bytes
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| 1 | 16
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| 2 | NCI NSC 148314 Uvic acid
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| 3 | C 0.4795 0.2278 -0.5961
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| 4 | C -0.4795 0.2278 0.5961
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| 5 | C 1.9014 0.2278 -0.0969
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| 6 | O 0.2532 -0.9390 -1.3895
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| 7 | C -1.9014 0.2278 0.0969
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| 8 | O -0.2532 -0.9390 1.3894
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| 9 | O 2.6448 -0.6784 -0.3905
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| 10 | O 2.3422 1.2345 0.6738
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| 11 | O -2.6447 -0.6784 0.3905
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| 12 | O -2.3422 1.2345 -0.6738
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| 13 | H 0.3069 1.1178 -1.2012
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| 14 | H -0.3069 1.1177 1.2013
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| 15 | H 0.4163 -1.7017 -0.8178
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| 16 | H -0.4162 -1.7017 0.8178
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| 17 | H 3.2546 1.2345 0.9941
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| 18 | H -3.2546 1.2345 -0.9940
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