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/knockout65.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/knockout65.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/knockout65.mol | 29 |
1 files changed, 29 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/knockout65.mol b/java/resources/smartsEvaluation/knockout65.mol new file mode 100644 index 0000000..73d4612 --- /dev/null +++ b/java/resources/smartsEvaluation/knockout65.mol @@ -0,0 +1,29 @@ +knockout65 + MOE2002 2D + + 12 11 0 0 0 0 0 0 0 0 1 V2000 + -0.6310 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0480 1.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1930 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0450 -0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8720 1.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3760 0.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3760 1.9290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6380 1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6100 -0.3860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1080 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6190 -0.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6410 -1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 12 3 0 0 0 0 + 5 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 +M END +$$$$ |