From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- java/resources/smartsEvaluation/lanthanides.mol | 48 +++++++++++++++++++++++++ 1 file changed, 48 insertions(+) create mode 100644 java/resources/smartsEvaluation/lanthanides.mol (limited to 'java/resources/smartsEvaluation/lanthanides.mol') 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 -- cgit v1.2.3