From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001
From: Andreas Maunz <andreas@maunz.de>
Date: Mon, 20 Feb 2012 14:45:20 +0100
Subject: Added pc descriptor calc service

---
 java/resources/CML2SDF.sdf | 58 ++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 58 insertions(+)
 create mode 100644 java/resources/CML2SDF.sdf

(limited to 'java/resources/CML2SDF.sdf')

diff --git a/java/resources/CML2SDF.sdf b/java/resources/CML2SDF.sdf
new file mode 100644
index 0000000..e71c541
--- /dev/null
+++ b/java/resources/CML2SDF.sdf
@@ -0,0 +1,58 @@
+
+  -ISIS-            3D
+
+  8  3  0  0  0  0  0  0  0  0  1 V2000
+   84.0000  138.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   84.0000  138.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  105.6510  125.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  105.6510  125.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  127.3010  138.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  127.3010  138.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  148.9520  125.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  148.9520  125.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+M  END
+>  <a_count>
+789
+
+>  <GenerationSoftware>
+XDrawChem 0.9
+
+>  <testDoubleArray>
+10
+7.674
+8.9731
+8.9731
+7.674
+6.375
+6.375
+10.2721
+10.2721
+8.973
+7.674
+
+>  <GenerationDate>
+Sat May 4 14:07:20 2002
+
+>  <testIntArray>
+7
+1
+2
+3
+4
+5
+6
+7
+
+>  <Kier2>
+456.123
+
+>  <Kier1>
+123.456
+
+>  <testDescString>
+abcgdg
+
+$$$$
-- 
cgit v1.2.3