From 3cd136861c68b8c24cc653c903c620d55be4b294 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 2 Apr 2012 09:18:14 +0200 Subject: Remove PC descriptor --- java/resources/smartsEvaluation/TEST_1_H.mol | 40 ---------------------------- 1 file changed, 40 deletions(-) delete mode 100644 java/resources/smartsEvaluation/TEST_1_H.mol (limited to 'java/resources/smartsEvaluation/TEST_1_H.mol') diff --git a/java/resources/smartsEvaluation/TEST_1_H.mol b/java/resources/smartsEvaluation/TEST_1_H.mol deleted file mode 100644 index 4c514f4..0000000 --- a/java/resources/smartsEvaluation/TEST_1_H.mol +++ /dev/null @@ -1,40 +0,0 @@ -TEST_1_H - -ISIS- 2D -Used JOELib chemistry kernel (expert systems) ID is 715333816 - 17 17 0 0 0 0 0 0 0 0 1 V2000 - 3.9852 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 0.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2552 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.2552 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3884 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 0.5199 -0.7474 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 1.3864 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1152 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9852 -0.7513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8507 0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8503 1.7444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9805 2.2448 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 - 5.7205 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1125 1.8102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3351 0.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.1125 -2.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7115 2.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 4 0 0 0 0 - 9 1 4 0 0 0 0 - 1 10 1 0 0 0 0 - 2 3 4 0 0 0 0 - 2 14 1 0 0 0 0 - 3 4 4 0 0 0 0 - 3 15 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 8 4 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 8 9 4 0 0 0 0 - 8 16 1 0 0 0 0 - 10 11 1 0 0 0 0 - 10 13 2 0 0 0 0 - 11 12 1 0 0 0 0 - 11 17 1 0 0 0 0 -M END -$$$$ -- cgit v1.2.3