Candidate_v1.7.0
stable
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Last change
on this file since 1ca493a was 878044, checked in by Frederik Heber <heber@…>, 14 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:
699 bytes
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| Rev | Line | |
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| [038713] | 1 | 20
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| 2 | NCI NSC 74126 2, 2-Dimethylbutane
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| 3 | C 0.4214 0.0000 0.0039
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| 4 | C -0.8142 0.0005 0.9062
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| 5 | C 0.4079 1.2487 -0.8801
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| 6 | C 1.6840 0.0005 0.8681
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| 7 | C 0.4079 -1.2498 -0.8786
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| 8 | C -2.0768 0.0000 0.0421
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| 9 | H -0.8046 -0.8891 1.5360
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| 10 | H -0.8046 0.8909 1.5349
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| 11 | H 1.2882 1.2483 -1.5229
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| 12 | H -0.4916 1.2484 -1.4957
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| 13 | H 0.4175 2.1391 -0.2514
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| 14 | H 1.6936 0.8909 1.4968
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| 15 | H 1.6936 -0.8891 1.4978
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| 16 | H 2.5642 0.0001 0.2252
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| 17 | H -0.4916 -1.2501 -1.4943
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| 18 | H 1.2882 -1.2501 -1.5214
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| 19 | H 0.4175 -2.1394 -0.2488
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| 20 | H -2.0864 -0.8903 -0.5867
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| 21 | H -2.9571 0.0004 0.6849
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| 22 | H -2.0864 0.8896 -0.5877
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