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 --- .../smartsEvaluation/2H-chromen-2-one.mol | 28 ++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100644 java/resources/smartsEvaluation/2H-chromen-2-one.mol (limited to 'java/resources/smartsEvaluation/2H-chromen-2-one.mol') diff --git a/java/resources/smartsEvaluation/2H-chromen-2-one.mol b/java/resources/smartsEvaluation/2H-chromen-2-one.mol new file mode 100644 index 0000000..5043954 --- /dev/null +++ b/java/resources/smartsEvaluation/2H-chromen-2-one.mol @@ -0,0 +1,28 @@ +2H-chromen-2-one + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 11 12 0 0 0 0 0 0 0 0 1 V2000 + 15.3484 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 16.0134 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0134 -6.0498 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 17.3434 -3.7462 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 15.3484 -7.2016 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 + 17.3434 -6.0498 0.0000 O 0 0 0 1 0 0 1 0 0 0 0 0 + 18.0084 -4.8980 0.0000 C 0 0 0 1 0 0 1 0 0 0 0 0 + 18.0084 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3384 -4.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3384 -2.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0034 -3.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 10 11 1 0 0 0 0 +M END -- cgit v1.2.3