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/lanthanides2.mol | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) create mode 100644 java/resources/smartsEvaluation/lanthanides2.mol (limited to 'java/resources/smartsEvaluation/lanthanides2.mol') 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 -- cgit v1.2.3