[Cdk-commits] SF.net SVN: cdk: [8583] branches/cdk-1.0.x/src/data/mdl/1, 2, 3, 4, 5, 6, 7, 8-Octahydro-acridine.mol

[<sh...@us...>]

Revision: 8583
          http://cdk.svn.sourceforge.net/cdk/?rev=8583&view=rev
Author:   shk3
Date:     2007-07-25 05:02:46 -0700 (Wed, 25 Jul 2007)

Log Message:
-----------
a new test file for a descriptor

Added Paths:
-----------
    branches/cdk-1.0.x/src/data/mdl/1,2,3,4,5,6,7,8-Octahydro-acridine.mol

Added: branches/cdk-1.0.x/src/data/mdl/1,2,3,4,5,6,7,8-Octahydro-acridine.mol
===================================================================
--- branches/cdk-1.0.x/src/data/mdl/1,2,3,4,5,6,7,8-Octahydro-acridine.mol	                        (rev 0)
+++ branches/cdk-1.0.x/src/data/mdl/1,2,3,4,5,6,7,8-Octahydro-acridine.mol	2007-07-25 12:02:46 UTC (rev 8583)
@@ -0,0 +1,35 @@
+1,2,3,4,5,6,7,8-Octahydro-acridine
+  CDK    7/25/07,13:24
+NMRShiftDB 2231 http://www.nmrshiftdb.org:8080/portal/_kbohn_Sat Oct 26 06:08:11
+ 14 16  0  0  0  0  0  0  0  0999 V2000
+   -5.1017    2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.1059    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.3976    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.3894    3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.6853    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.6770    2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9770    1.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.2606    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9647    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.2565    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.5482    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8234    1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.8152    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.5359    3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0 
+  1  4  1  0  0  0  0 
+  2  3  1  0  0  0  0 
+  3  5  1  0  0  0  0 
+  4  6  1  0  0  0  0 
+  6  5  2  0  0  0  0 
+  5  7  1  0  0  0  0 
+  7  8  2  0  0  0  0 
+  9 10  2  0  0  0  0 
+  6  9  1  0  0  0  0 
+ 10  8  1  0  0  0  0 
+ 10 14  1  0  0  0  0 
+  8 11  1  0  0  0  0 
+ 11 12  1  0  0  0  0 
+ 12 13  1  0  0  0  0 
+ 13 14  1  0  0  0  0 
+M  END
\ No newline at end of file


This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.