diff test-data/cluster4.sdf @ 0:f8f53668d5a2 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:43 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster4.sdf	Wed Oct 02 12:58:43 2019 -0400
@@ -0,0 +1,47 @@
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
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+   21.1020   11.0880   25.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.1520   11.7400   26.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.2750   12.3940   26.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2050   11.6230   28.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.1270   12.9990   28.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9520   13.0380   30.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6540   13.4720   29.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7090   11.4410   24.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8180   11.5780   22.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3510   10.3050   22.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9200   10.1140   22.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7360    9.9660   23.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5750   10.2440   20.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9890   10.6020   20.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0820    9.9220   20.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   25.4840   11.9720   18.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1890   11.6250   19.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  3  2  1  0
+  4  3  2  0
+  5  3  1  0
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+ 20 15  1  0
+ 20 19  2  0
+M  END
+$$$$