diff options
Diffstat (limited to 'java/resources/test.mol')
| -rw-r--r-- | java/resources/test.mol | 66 |
1 files changed, 66 insertions, 0 deletions
diff --git a/java/resources/test.mol b/java/resources/test.mol new file mode 100644 index 0000000..7b8096e --- /dev/null +++ b/java/resources/test.mol @@ -0,0 +1,66 @@ +title for test molecule 1
+ TestMolecule 1
+
+ 26 27 0 0 0 0 0 0 0 0 1 V2000
+ 10.8454 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 -4.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8454 -6.5298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0538 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6570 -9.3566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8475 -8.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8454 -9.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2803 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0649 -7.6730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4507 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8454 -11.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0538 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8454 -2.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8475 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8766 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0158 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.2221 -9.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.0158 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7061 -7.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8766 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4105 -9.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5178 -7.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7061 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5178 -5.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 1 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 2 1 0 0 0 0
+ 6 3 1 0 0 0 0
+ 7 4 1 0 0 0 0
+ 8 4 2 0 0 0 0
+ 9 7 1 0 0 0 0
+ 10 16 2 0 0 0 0
+ 11 10 1 0 0 0 0
+ 12 5 2 0 0 0 0
+ 13 9 2 0 0 0 0
+ 14 6 2 0 0 0 0
+ 15 5 1 0 0 0 0
+ 16 14 1 0 0 0 0
+ 17 11 1 0 0 0 0
+ 18 9 1 0 0 0 0
+ 19 18 1 0 0 0 0
+ 20 15 1 0 0 0 0
+ 21 17 1 0 0 0 0
+ 22 17 2 0 0 0 0
+ 23 19 1 0 0 0 0
+ 24 21 2 0 0 0 0
+ 25 22 1 0 0 0 0
+ 26 25 2 0 0 0 0
+ 10 8 1 0 0 0 0
+ 26 24 1 0 0 0 0
+M ISO 1 1 13
+M END
+> <ID> (1111)
+1111
+
+> <Descriptor 1> (1111)
+123
+
+$$$$
\ No newline at end of file |