diff test-data/cluster2.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
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster2.sdf	Wed Oct 02 12:58:43 2019 -0400
@@ -0,0 +1,167 @@
+
+     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
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   23.8350   12.2020   19.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4520   11.9220   18.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0420   12.8700   19.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9370   11.8100   20.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2680   12.2940   17.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8750   13.2520   18.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8350   10.2970   20.9620 C   0  0  1  0  0  0  0  0  0  0  0  0
+   25.4680   12.9560   17.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1570    9.7480   21.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7030    9.9910   21.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.2630   13.3220   16.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
+  5  2  1  0
+  6  3  2  0
+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  7  9  1  1
+ 10  7  1  0
+ 11  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 12 12  0  0  0  0  0  0  0  0999 V2000
+   26.5880   11.6480   19.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.9260   11.0670   20.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8770   11.8420   17.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0300   12.0720   19.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5820   10.6900   20.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5420   11.4720   17.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4990   12.4120   16.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9860   10.8940   19.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8950   10.8910   18.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8700   10.0590   21.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8110   11.0000   21.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6380   10.2010   22.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
+  5  2  1  0
+  6  3  2  0
+  7  3  1  0
+  8  4  1  0
+  9  5  2  0
+  9  6  1  0
+ 10  5  1  0
+ 11 10  1  0
+ 12 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   26.3090   11.5670   19.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7750   11.8580   19.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5460   10.8930   20.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6820   11.9660   17.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.9150   13.1100   20.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4910   10.6030   19.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1900   10.6200   19.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3290   11.7060   17.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3920   12.6330   16.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.3630   13.3270   20.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8080   10.8590   20.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.5890   11.0260   18.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3960    9.8840   20.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7810   12.1210   21.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0220   10.5180   21.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2950    9.8120   22.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  2  0
+  4  1  1  0
+  5  2  1  0
+  6  2  1  0
+  7  3  1  0
+  8  4  2  0
+  9  4  1  0
+ 10  5  1  0
+ 11  6  1  0
+ 12  7  2  0
+ 12  8  1  0
+ 13  7  1  0
+ 14 11  1  0
+ 14 10  1  0
+ 15 13  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   28.6970   10.5240   20.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.9220   11.6800   20.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7880   12.6650   21.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0810   12.2010   19.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4190   13.2930   19.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6450   13.8320   18.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4810   13.2870   17.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0290   12.1840   18.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7860   11.6150   18.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3430   10.5040   18.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1080    9.9180   19.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3250   10.4360   20.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8200   11.5870   19.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1160   14.9710   17.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.3480   16.1150   18.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6660   17.2890   17.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.8670   16.9430   16.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3130   15.5200   16.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  2  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13 12  2  0
+ 13  8  1  0
+ 13  4  1  0
+ 14  6  1  0
+ 15 14  1  0
+ 16 15  1  0
+ 17 16  1  0
+ 18 14  1  0
+ 18 17  1  0
+M  END
+$$$$