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/butene.mol | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 java/resources/smartsEvaluation/butene.mol (limited to 'java/resources/smartsEvaluation/butene.mol') diff --git a/java/resources/smartsEvaluation/butene.mol b/java/resources/smartsEvaluation/butene.mol new file mode 100644 index 0000000..94a6355 --- /dev/null +++ b/java/resources/smartsEvaluation/butene.mol @@ -0,0 +1,12 @@ +butene + -ISIS- 2D + + 4 3 0 0 0 0 0 0 0 0 1 V2000 + 17.9805 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5581 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2325 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8035 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 +M END -- cgit v1.2.3