diff test-data/split_1.sdf @ 0:f80cfac80c53 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:19 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split_1.sdf	Wed Oct 02 12:58:19 2019 -0400
@@ -0,0 +1,389 @@
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+   24.0930   12.1770   24.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4610   13.1780   23.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8850   12.9460   25.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7100   14.2290   25.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3830   13.8570   26.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
+   30.8240    9.5080   22.7950 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  3  1  0
+  5  4  1  0
+  6  1  1  0
+  6  5  1  0
+  7  3  1  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13  8  1  0
+ 13 12  2  0
+  5 14  1  1
+ 15 14  1  0
+ 16 14  2  0
+ 17 15  1  0
+ 18 17  1  0
+ 19 18  1  0
+ 20 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 10 10  0  0  0  0  0  0  0  0999 V2000
+   24.4730   11.1990   19.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5530   12.0600   20.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9840   11.0460   18.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8330   10.4330   20.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1360   12.7690   19.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5550   11.7420   17.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3160   10.6870   21.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6290   12.6010   17.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6740   10.0940   22.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1850   13.2880   16.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
+  5  2  1  0
+  6  3  2  0
+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  9  7  1  0
+ 10  8  1  0
+M  END
+$$$$