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/4-chlorpyrimidin_h.mol | 25 ++++++++++++++++++++++ 1 file changed, 25 insertions(+) create mode 100644 java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol (limited to 'java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol') diff --git a/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol new file mode 100644 index 0000000..2473f33 --- /dev/null +++ b/java/resources/smartsEvaluation/4-chlorpyrimidin_h.mol @@ -0,0 +1,25 @@ +4-chlorpyrimidin_h + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 10 10 0 0 0 0 0 0 0 0 1 V2000 + 14.5058 -5.0464 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5546 -6.4262 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6762 -4.3264 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8812 -4.9799 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9301 -6.3597 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7596 -7.0792 0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6340 -2.6078 0.2781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6340 -4.5747 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7123 -6.9556 0.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8018 -6.8316 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 1 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 2 1 0 0 0 0 + 7 3 1 0 0 0 0 + 8 1 1 0 0 0 0 + 9 2 1 0 0 0 0 + 10 5 1 0 0 0 0 +M END -- cgit v1.2.3