diff options
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
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