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/hexamethylbenzen.mol | |
| parent | ec9256dc1b29a3203d6e987244d2aeacbd3dda1a (diff) | |
Added pc descriptor calc service
Diffstat (limited to 'java/resources/hexamethylbenzen.mol')
| -rw-r--r-- | java/resources/hexamethylbenzen.mol | 29 |
1 files changed, 29 insertions, 0 deletions
diff --git a/java/resources/hexamethylbenzen.mol b/java/resources/hexamethylbenzen.mol new file mode 100644 index 0000000..291d63e --- /dev/null +++ b/java/resources/hexamethylbenzen.mol @@ -0,0 +1,29 @@ +
+ ACD/Labs1006031526
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 9.8003 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8003 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1763 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5524 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5524 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1763 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1763 -5.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9284 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9284 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1763 -13.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4243 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4243 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 2 0 0 0 0
+ 3 1 1 0 0 0 0
+ 4 3 2 0 0 0 0
+ 5 4 1 0 0 0 0
+ 6 5 2 0 0 0 0
+ 6 2 1 0 0 0 0
+ 7 3 1 0 0 0 0
+ 8 4 1 0 0 0 0
+ 9 5 1 0 0 0 0
+ 10 6 1 0 0 0 0
+ 11 2 1 0 0 0 0
+ 12 1 1 0 0 0 0
+M END
|