diff options
Diffstat (limited to 'java/resources/smartsEvaluation/di_halogen_ethyl.mol')
| -rw-r--r-- | java/resources/smartsEvaluation/di_halogen_ethyl.mol | 42 |
1 files changed, 42 insertions, 0 deletions
diff --git a/java/resources/smartsEvaluation/di_halogen_ethyl.mol b/java/resources/smartsEvaluation/di_halogen_ethyl.mol new file mode 100644 index 0000000..3bee9c2 --- /dev/null +++ b/java/resources/smartsEvaluation/di_halogen_ethyl.mol @@ -0,0 +1,42 @@ +di_halogen_ethyl
+ -ISIS- 2D
+Used JOELib chemistry kernel (expert systems) ID is 715333816
+ 19 18 0 0 0 0 0 0 0 0 1 V2000
+ 6.2827 -8.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3727 -9.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2720 -7.7773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0813 -11.9700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4860 -5.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1607 -4.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5867 -15.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3727 -14.9593 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.0600 -3.2933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4647 -6.8780 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5867 -17.0493 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.7667 -10.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4753 -17.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.4647 -15.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.9593 -16.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8587 -15.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.1627 -13.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.7580 -16.7580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.3533 -14.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 1 1 0 0 0 0
+ 3 2 1 0 0 0 0
+ 4 2 1 0 0 0 0
+ 5 1 1 0 0 0 0
+ 6 5 1 0 0 0 0
+ 7 1 1 0 0 0 0
+ 8 7 1 0 0 0 0
+ 9 6 1 0 0 0 0
+ 10 6 1 0 0 0 0
+ 11 7 1 0 0 0 0
+ 12 2 1 0 0 0 0
+ 13 7 1 0 0 0 0
+ 14 13 1 0 0 0 0
+ 15 14 1 0 0 0 0
+ 16 15 1 0 0 0 0
+ 17 16 1 0 0 0 0
+ 18 16 1 0 0 0 0
+ 19 16 1 0 0 0 0
+M END
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