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 --- java/resources/hexamethylbenzen.mol | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) create mode 100644 java/resources/hexamethylbenzen.mol (limited to 'java/resources/hexamethylbenzen.mol') diff --git a/java/resources/hexamethylbenzen.mol b/java/resources/hexamethylbenzen.mol new file mode 100644 index 0000000..291d63e --- /dev/null +++ b/java/resources/hexamethylbenzen.mol @@ -0,0 +1,29 @@ + + ACD/Labs1006031526 + + 12 12 0 0 0 0 0 0 0 0 1 V2000 + 9.8003 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8003 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1763 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5524 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5524 -10.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1763 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1763 -5.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 -7.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9284 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1763 -13.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4243 -11.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4243 -7.6248 0.0000 C 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 4 1 0 0 0 0 + 9 5 1 0 0 0 0 + 10 6 1 0 0 0 0 + 11 2 1 0 0 0 0 + 12 1 1 0 0 0 0 +M END -- cgit v1.2.3