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:
615 bytes
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| 1 | 17
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| 2 | NCI NSC 46703 2-Pyrrolidinecarboxylic acid, (S)-
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| 3 | C 1.3674 0.1032 0.0298
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| 4 | O 1.4766 0.8656 0.9607
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| 5 | O 2.4457 -0.5467 -0.4355
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| 6 | C 0.0194 -0.1227 -0.6050
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| 7 | C -0.7011 -1.2899 0.0949
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| 8 | N -0.8273 1.0773 -0.4301
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| 9 | C -2.0129 -0.6836 0.6439
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| 10 | C -2.2114 0.5722 -0.2416
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| 11 | H 3.3100 -0.4048 -0.0256
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| 12 | H 0.1409 -0.3437 -1.6655
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| 13 | H -0.9209 -2.0824 -0.6205
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| 14 | H -0.0914 -1.6754 0.9121
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| 15 | H -0.8161 1.5708 -1.3101
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| 16 | H -2.8421 -1.3797 0.5174
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| 17 | H -1.8997 -0.4032 1.6911
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| 18 | H -2.8243 1.3125 0.2726
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| 19 | H -2.6559 0.3014 -1.1993
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