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 --- .../8-amino-3H-phenoxazin-3-one.mol | 41 ++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol (limited to 'java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol') diff --git a/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol new file mode 100644 index 0000000..949aa97 --- /dev/null +++ b/java/resources/smartsEvaluation/8-amino-3H-phenoxazin-3-one.mol @@ -0,0 +1,41 @@ +8-amino-3H-phenoxazin-3-one + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 17 19 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 + 14.2465 -4.9240 -0.0538 C 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 + 14.7171 -3.7269 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8801 -2.9037 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9789 -4.8871 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3559 -3.8400 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0668 -2.6003 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0367 -4.9626 0.4844 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1267 -5.7337 0.4779 H 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 3 1 0 0 0 0 + 5 2 1 0 0 0 0 + 6 5 1 0 0 0 0 + 6 4 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 4 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 9 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 2 2 0 0 0 0 + 14 13 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 1 1 0 0 0 0 + 17 14 2 0 0 0 0 +M END -- cgit v1.2.3