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:
707 bytes
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| 1 | 20
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| 2 | NCI NSC 524 2-Metilcicloesanone (ITALIAN)
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| 3 | C 2.1538 -0.9828 -0.0592
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| 4 | C 0.7532 -0.6233 0.4408
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| 5 | C 0.4585 0.8269 0.1271
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| 6 | C -0.2867 -1.4963 -0.2695
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| 7 | O 1.3238 1.5584 -0.2904
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| 8 | C -0.9481 1.3372 0.3495
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| 9 | C -1.6911 -1.0384 0.1276
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| 10 | C -1.9262 0.3931 -0.3574
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| 11 | H 2.8899 -0.3488 0.4350
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| 12 | H 2.3635 -2.0280 0.1680
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| 13 | H 2.2058 -0.8277 -1.1369
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| 14 | H 0.6964 -0.7839 1.5174
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| 15 | H -0.1649 -1.4016 -1.3485
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| 16 | H -0.1477 -2.5373 0.0223
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| 17 | H -1.1657 1.3573 1.4173
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| 18 | H -1.0433 2.3407 -0.0654
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| 19 | H -2.4294 -1.7002 -0.3251
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| 20 | H -1.7907 -1.0743 1.2124
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| 21 | H -2.9493 0.6912 -0.1280
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| 22 | H -1.7656 0.4430 -1.4344
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