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 --- .../5-cyclobutyl-2-cycloheptylphosphinane.mol | 41 ++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol (limited to 'java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol') diff --git a/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol b/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol new file mode 100644 index 0000000..c23c0da --- /dev/null +++ b/java/resources/smartsEvaluation/5-cyclobutyl-2-cycloheptylphosphinane.mol @@ -0,0 +1,41 @@ +5-cyclobutyl-2-cycloheptylphosphinane + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 17 19 0 0 0 0 0 0 0 0 1 V2000 + 11.5601 -7.2473 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9182 -5.7812 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8945 -6.3064 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0579 -5.1632 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1518 -6.8939 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9384 -7.7871 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1751 -6.6864 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6125 -7.4850 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6013 -8.5627 0.2967 P 0 0 0 0 0 0 0 0 0 0 0 0 + 15.4289 -8.6482 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3401 -9.4580 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3497 -10.0100 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0690 -10.3513 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7372 -10.8208 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.0702 -11.4419 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2826 -11.6494 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1815 -11.8748 1.2967 C 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 + 4 3 1 0 0 0 0 + 4 2 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 6 1 0 0 0 0 + 10 9 1 0 0 0 0 + 10 8 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 1 0 0 0 0 + 13 11 1 0 0 0 0 + 14 12 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 14 1 0 0 0 0 + 17 16 1 0 0 0 0 + 17 15 1 0 0 0 0 +M END -- cgit v1.2.3