diff options
Diffstat (limited to 'java/resources/smartsEvaluation/lanthanides.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/lanthanides.mol | 48 |
1 files changed, 48 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/lanthanides.mol b/java/resources/smartsEvaluation/lanthanides.mol new file mode 100644 index 0000000..3d7984a --- /dev/null +++ b/java/resources/smartsEvaluation/lanthanides.mol @@ -0,0 +1,48 @@ +lanthanides
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 18 24 0 0 0 0 0 0 0 0 2 V2000
+ 3.5847 -3.5847 0.0000 La 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2933 -5.3833 0.0000 Tb 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6873 -3.5847 0.0000 Ce 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6873 -5.3833 0.0000 Dy 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0813 -3.5847 0.0000 Pr 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7773 -5.3833 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1713 -3.5847 0.0000 Nd 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1713 -5.3833 0.0000 Er 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5653 -3.5847 0.0000 Pm 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5653 -5.3833 0.0000 Tm 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.9593 -3.2933 0.0000 Sm 0 5 0 0 0 0 0 0 0 0 0 0
+ 15.5547 -5.3833 0.0000 Yb 0 5 0 0 0 0 0 0 0 0 0 0
+ 17.0493 -2.9893 0.0000 Eu 0 5 0 0 0 0 0 0 0 0 0 0
+ 18.2527 -5.0920 0.0000 Lu 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.4433 -2.9893 0.0000 Gd 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6980 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0900 -5.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.2420 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 15 14 1 0 0 0 0
+ 16 1 1 0 0 0 0
+ 17 2 1 0 0 0 0
+ 18 15 1 0 0 0 0
+M CHG 3 11 -1 12 -1 13 -1
+M END
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