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 --- .../6-iminocyclohexa-1,4-diene-1,3-diol.mol | 23 ++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol (limited to 'java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol') diff --git a/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol b/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol new file mode 100644 index 0000000..6f6efa2 --- /dev/null +++ b/java/resources/smartsEvaluation/6-iminocyclohexa-1,4-diene-1,3-diol.mol @@ -0,0 +1,23 @@ +6-iminocyclohexa-1,4-diene-1,3-diol + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 9 9 0 0 0 0 0 0 0 0 1 V2000 + 16.6868 -5.8657 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8457 -4.6103 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4075 -6.0656 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8127 -3.6875 -0.3296 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8498 -4.2016 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6496 -5.1278 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.4670 -6.3600 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3888 -6.9904 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3679 -6.8545 -1.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 3 1 2 0 0 0 0 + 4 2 1 0 0 0 0 + 5 2 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 1 1 0 0 0 0 + 9 6 1 0 0 0 0 +M END -- cgit v1.2.3