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/water.mol | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 java/resources/smartsEvaluation/water.mol (limited to 'java/resources/smartsEvaluation/water.mol') diff --git a/java/resources/smartsEvaluation/water.mol b/java/resources/smartsEvaluation/water.mol new file mode 100644 index 0000000..56d3b4e --- /dev/null +++ b/java/resources/smartsEvaluation/water.mol @@ -0,0 +1,10 @@ +water + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 3 2 0 0 0 0 0 0 0 0 1 V2000 + 10.4753 -7.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9700 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6767 -7.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 1 0 0 0 0 +M END -- cgit v1.2.3