diff options
| author | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 16:13:37 +0200 |
|---|---|---|
| committer | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 16:13:37 +0200 |
| commit | 14a217967170df6655d150e2b2cba70dc88a44f2 (patch) | |
| tree | cfd00d4adc2bd1ecd0837e97877d34523f80345b /java/resources/CML2SDF.sdf | |
| parent | 050fd7093fc8eb1a09afc67f381a411d9c124ca3 (diff) | |
| parent | 8f747e0e917fb85395d7e355173ba96d72b8cafa (diff) | |
Merge branch 'pc_unified_from_jl' into development
Diffstat (limited to 'java/resources/CML2SDF.sdf')
| -rw-r--r-- | java/resources/CML2SDF.sdf | 58 |
1 files changed, 58 insertions, 0 deletions
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
+
+$$$$
|