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/ab_unsat_carbonyl_h.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol | 32 |
1 files changed, 32 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol b/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol new file mode 100644 index 0000000..05db536 --- /dev/null +++ b/java/resources/smartsEvaluation/ab_unsat_carbonyl_h.mol @@ -0,0 +1,32 @@ +ab_unsat_carbonyl_h
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 14 13 0 0 0 0 0 0 0 0 1 V2000
+ 15.0105 -5.3202 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.1808 -4.7218 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.2843 -3.2566 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.2980 -2.5681 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.6207 -2.6145 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7424 -4.5178 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.0800 -6.3164 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.9519 -5.3483 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.7554 -2.5498 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.6417 -1.6981 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.3492 -3.1709 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3575 -4.2743 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.0796 -5.0652 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.9533 -3.6845 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 7 1 1 0 0 0 0
+ 8 2 1 0 0 0 0
+ 9 5 1 0 0 0 0
+ 10 5 1 0 0 0 0
+ 11 5 1 0 0 0 0
+ 12 6 1 0 0 0 0
+ 13 6 1 0 0 0 0
+ 14 6 1 0 0 0 0
+M END
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