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/4-chlorpyrimidin_h.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol | 25 |
1 files changed, 25 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol new file mode 100644 index 0000000..2473f33 --- /dev/null +++ b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol @@ -0,0 +1,25 @@ +4-chlorpyrimidin_h
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 10 10 0 0 0 0 0 0 0 0 1 V2000
+ 14.5058 -5.0464 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5546 -6.4262 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.6762 -4.3264 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8812 -4.9799 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.9301 -6.3597 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.7596 -7.0792 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.6340 -2.6078 0.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6340 -4.5747 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.7123 -6.9556 0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8018 -6.8316 -0.1321 H 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 1 1 0 0 0 0
+ 9 2 1 0 0 0 0
+ 10 5 1 0 0 0 0
+M END
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