diff options
| author | Andreas Maunz <andreas@maunz.de> | 2012-02-20 14:45:20 +0100 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-02-20 14:45:20 +0100 |
| commit | e77cc376aaff8ca481fdace6d5795c5b5feb0e87 (patch) | |
| tree | 7414410257818a6f52e64fc720827766b05ed70a /java/resources/smartsEvaluation/butan.mol | |
| parent | ec9256dc1b29a3203d6e987244d2aeacbd3dda1a (diff) | |
Added pc descriptor calc service
Diffstat (limited to 'java/resources/smartsEvaluation/butan.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/butan.mol | 12 |
1 files changed, 12 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/butan.mol b/java/resources/smartsEvaluation/butan.mol new file mode 100644 index 0000000..e881f05 --- /dev/null +++ b/java/resources/smartsEvaluation/butan.mol @@ -0,0 +1,12 @@ +butan
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 5.1807 -5.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4100 -4.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0693 -6.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8047 -4.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 3 1 0 0 0 0
+M END
|