diff options
| author | rautenberg <rautenberg@in-silico.ch> | 2012-07-13 09:36:44 +0200 |
|---|---|---|
| committer | rautenberg <rautenberg@in-silico.ch> | 2012-07-13 09:36:44 +0200 |
| commit | 9d0d9642ac0514fabc936dd4c69af33a0360d1b7 (patch) | |
| tree | 1dcee6f7878ba3f19f0e8b2ed0f418efdd8cb1b9 /java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol | 39 |
1 files changed, 39 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol new file mode 100644 index 0000000..a63ee84 --- /dev/null +++ b/java/resources/smartsEvaluation/9,10-dihydroxyphenanthrene.mol @@ -0,0 +1,39 @@ +9,10-dihydroxyphenanthrene
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 30.1198 -12.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 23.0621 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 23.0621 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 30.1198 -29.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.0043 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.0043 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9466 -41.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8889 -37.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8889 -29.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9466 -24.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9466 -16.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8889 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8889 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9466 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.0043 -4.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.0043 -12.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 16 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
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