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/he_group.mol | 11 +++++++++++ 1 file changed, 11 insertions(+) create mode 100644 java/resources/smartsEvaluation/he_group.mol (limited to 'java/resources/smartsEvaluation/he_group.mol') diff --git a/java/resources/smartsEvaluation/he_group.mol b/java/resources/smartsEvaluation/he_group.mol new file mode 100644 index 0000000..1e31a76 --- /dev/null +++ b/java/resources/smartsEvaluation/he_group.mol @@ -0,0 +1,11 @@ +he_group + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 6 0 0 0 0 0 0 0 0 0 1 V2000 + 5.6873 -5.9787 0.0000 He 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3727 -5.9787 0.0000 Ne 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0707 -5.9787 0.0000 Ar 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7687 -5.6873 0.0000 Kr 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8587 -5.6873 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1520 -5.6873 0.0000 Rn 0 0 0 0 0 0 0 0 0 0 0 0 +M END -- cgit v1.2.3