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/pyrimidin_derivat.mol | 78 ++++++++++++++++++++++ 1 file changed, 78 insertions(+) create mode 100644 java/resources/smartsEvaluation/pyrimidin_derivat.mol (limited to 'java/resources/smartsEvaluation/pyrimidin_derivat.mol') diff --git a/java/resources/smartsEvaluation/pyrimidin_derivat.mol b/java/resources/smartsEvaluation/pyrimidin_derivat.mol new file mode 100644 index 0000000..318bff6 --- /dev/null +++ b/java/resources/smartsEvaluation/pyrimidin_derivat.mol @@ -0,0 +1,78 @@ +pyrimidin_derivat + -ISIS- 2D +Used JOELib chemistry kernel (expert systems) ID is 715333816 + 36 37 0 0 0 0 0 0 0 0 1 V2000 + 10.4712 -7.4050 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5243 -8.7857 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6401 -6.6868 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8459 -7.3401 0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9092 -8.7221 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7341 -9.4330 0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5898 -4.9693 0.4434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1558 -6.6797 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2579 -9.5988 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2169 -9.5022 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5120 -8.7212 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5725 -7.3433 0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.7823 -6.6992 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9519 -7.4271 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8981 -8.8027 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.6876 -9.4411 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2752 -6.7297 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3457 -9.7253 0.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8281 -4.9848 0.6134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2691 -10.6655 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1905 -11.7048 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9699 -6.5771 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4204 -7.2071 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2094 -5.7762 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0599 -9.7259 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3803 -10.4911 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4974 -9.1162 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1897 -9.7740 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.4558 -6.6345 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2418 -5.8238 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0036 -7.2693 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1275 -10.3129 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1674 -11.1012 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8190 -12.0628 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5908 -12.4537 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4570 -11.2771 0.1528 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 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 12 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 11 1 0 0 0 0 + 17 14 1 0 0 0 0 + 18 15 1 0 0 0 0 + 19 13 1 0 0 0 0 + 20 10 1 0 0 0 0 + 21 20 1 0 0 0 0 + 22 8 1 0 0 0 0 + 23 8 1 0 0 0 0 + 24 8 1 0 0 0 0 + 25 9 1 0 0 0 0 + 26 9 1 0 0 0 0 + 27 9 1 0 0 0 0 + 28 10 1 0 0 0 0 + 29 17 1 0 0 0 0 + 30 17 1 0 0 0 0 + 31 17 1 0 0 0 0 + 32 20 1 0 0 0 0 + 33 20 1 0 0 0 0 + 34 21 1 0 0 0 0 + 35 21 1 0 0 0 0 + 36 21 1 0 0 0 0 +M END -- cgit v1.2.3