Mercurial > repos > marpiech > norwich_tools
diff test-data/smina/output @ 0:bc03dbb6eb37 draft
planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 03:38:13 -0400 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/smina/output Mon Aug 29 03:38:13 2016 -0400 @@ -0,0 +1,455 @@ + + OpenBabel08231616563D + + 39 43 0 0 0 0 0 0 0 0999 V2000 + 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 98.7400 58.9470 C 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