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/4-(methylimino)cyclohexa-2,5-dien-1-one.mol | |
| parent | ec9256dc1b29a3203d6e987244d2aeacbd3dda1a (diff) | |
Added pc descriptor calc service
Diffstat (limited to 'java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol | 23 |
1 files changed, 23 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol b/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol new file mode 100644 index 0000000..2acceac --- /dev/null +++ b/java/resources/smartsEvaluation/4-(methylimino)cyclohexa-2,5-dien-1-one.mol @@ -0,0 +1,23 @@ +4-(methylimino)cyclohexa-2,5-dien-1-one
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 9 9 0 0 0 0 0 0 0 0 1 V2000
+ 17.0888 -6.8970 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.9513 -5.6389 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8764 -7.3987 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4666 -6.5683 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8439 -5.0005 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8479 -5.7083 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.9567 -6.9496 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.0430 -7.8213 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.0621 -6.9571 -0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 1 2 0 0 0 0
+ 4 3 1 0 0 0 0
+ 5 2 2 0 0 0 0
+ 6 5 1 0 0 0 0
+ 7 6 1 0 0 0 0
+ 8 7 2 0 0 0 0
+ 8 1 1 0 0 0 0
+ 9 6 2 0 0 0 0
+M END
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