diff options
| author | rautenberg <rautenberg@in-silico.ch> | 2012-07-13 09:36:44 +0200 |
|---|---|---|
| committer | rautenberg <rautenberg@in-silico.ch> | 2012-07-13 09:36:44 +0200 |
| commit | 9d0d9642ac0514fabc936dd4c69af33a0360d1b7 (patch) | |
| tree | 1dcee6f7878ba3f19f0e8b2ed0f418efdd8cb1b9 /java/resources/CML2SDF.sdf | |
| parent | 6dc3e7443093d6613d3db40eb610fc4d3da4988d (diff) | |
| parent | bc73e239d9bce83f008314415246802a9151ae3f (diff) | |
Merge branch 'release/v3.2.0'v4.0.0
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
+
+$$$$
|