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/lanthanides2.mol | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
Diffstat (limited to 'java/resources/smartsEvaluation/lanthanides2.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/lanthanides2.mol | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/lanthanides2.mol b/java/resources/smartsEvaluation/lanthanides2.mol new file mode 100644 index 0000000..fa23d8c --- /dev/null +++ b/java/resources/smartsEvaluation/lanthanides2.mol @@ -0,0 +1,22 @@ +lanthanides2
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 15 0 0 0 0 0 0 0 0 0 3 V2000
+ 3.5847 -3.5847 0.0000 La 0 1 0 0 0 0 0 0 0 0 0 0
+ 5.6873 -3.5847 0.0000 Ce 0 1 0 0 0 0 0 0 0 0 0 0
+ 8.0813 -3.5847 0.0000 Pr 0 1 0 0 0 0 0 0 0 0 0 0
+ 10.1713 -3.5847 0.0000 Nd 0 1 0 0 0 0 0 0 0 0 0 0
+ 12.5653 -3.5847 0.0000 Pm 0 1 0 0 0 0 0 0 0 0 0 0
+ 14.9593 -3.2933 0.0000 Sm 0 2 0 0 0 0 0 0 0 0 0 0
+ 17.0493 -2.9893 0.0000 Eu 0 2 0 0 0 0 0 0 0 0 0 0
+ 19.4433 -2.9893 0.0000 Gd 0 1 0 0 0 0 0 0 0 0 0 0
+ 3.2933 -5.3833 0.0000 Tb 0 1 0 0 0 0 0 0 0 0 0 0
+ 5.6873 -5.3833 0.0000 Dy 0 1 0 0 0 0 0 0 0 0 0 0
+ 7.7773 -5.3833 0.0000 Ho 0 1 0 0 0 0 0 0 0 0 0 0
+ 10.1713 -5.3833 0.0000 Er 0 1 0 0 0 0 0 0 0 0 0 0
+ 12.5653 -5.3833 0.0000 Tm 0 1 0 0 0 0 0 0 0 0 0 0
+ 15.5547 -5.3833 0.0000 Yb 0 2 0 0 0 0 0 0 0 0 0 0
+ 18.2527 -5.0920 0.0000 Lu 0 1 0 0 0 0 0 0 0 0 0 0
+M CHG 8 1 3 2 3 3 3 4 3 5 3 6 2 7 2 8 3
+M CHG 7 9 3 10 3 11 3 12 3 13 3 14 2 15 3
+M END
|