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:
733 bytes
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| 1 | 21
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| 2 | NCI NSC 5164 Cycloheptane (8CI9CI)
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| 3 | C -1.5167 0.7428 0.1234
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| 4 | C -1.5167 -0.7429 -0.1234
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| 5 | C -0.2715 1.4100 -0.4687
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| 6 | C -0.2715 -1.4100 0.4688
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| 7 | C 0.9161 1.1880 0.4734
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| 8 | C 0.9162 -1.1879 -0.4734
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| 9 | C 1.7410 0.0000 0.0000
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| 10 | H -2.4055 1.1795 -0.3320
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| 11 | H -1.5420 0.9255 1.1977
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| 12 | H -2.4055 -1.1797 0.3320
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| 13 | H -1.5419 -0.9255 -1.1977
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| 14 | H -0.0513 0.9711 -1.4419
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| 15 | H -0.4508 2.4791 -0.5829
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| 16 | H -0.0512 -0.9711 1.4419
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| 17 | H -0.4507 -2.4791 0.5829
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| 18 | H 1.5410 2.0810 0.4843
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| 19 | H 0.5475 0.9940 1.4806
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| 20 | H 1.5411 -2.0809 -0.4843
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| 21 | H 0.5475 -0.9940 -1.4806
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| 22 | H 2.3793 0.3271 -0.8208
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| 23 | H 2.3793 -0.3270 0.8208
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