diff options
Diffstat (limited to 'valproic_acid_binding_energy.sdf')
| -rw-r--r-- | valproic_acid_binding_energy.sdf | 32 |
1 files changed, 32 insertions, 0 deletions
diff --git a/valproic_acid_binding_energy.sdf b/valproic_acid_binding_energy.sdf new file mode 100644 index 0000000..347be36 --- /dev/null +++ b/valproic_acid_binding_energy.sdf @@ -0,0 +1,32 @@ +6lu7cov_valproic_acid_0
+ OpenBabel03022010313D
+
+ 11 11 0 0 0 0 0 0 0 0999 V2000
+ -35.1260 14.0100 54.2980 C 0 0 0 0 0
+ -35.7440 14.5480 54.2110 C 0 0 0 0 0
+ -36.5230 14.3020 54.3270 C 0 0 0 0 0
+ -34.3460 14.2560 54.1810 C 0 0 0 0 0
+ -34.1860 15.0390 53.9790 C 0 0 0 0 0
+ -34.8060 15.5770 53.8920 C 0 0 0 0 0
+ -34.6470 16.3620 53.6890 C 0 0 0 0 0
+ -33.8870 12.9340 54.4710 O 0 0 0 0 0
+ -33.7270 13.7170 54.2680 C 0 0 0 0 0
+ -32.9480 13.9630 54.1520 O 0 0 0 0 0
+ -32.7660 14.8530 53.9220 H 0 0 0 0 0
+ 4 1 1 0 0 0
+ 2 1 2 0 0 0
+ 6 2 1 0 0 0
+ 2 3 1 0 0 0
+ 5 4 2 0 0 0
+ 4 9 1 0 0 0
+ 6 5 1 0 0 0
+ 7 6 2 0 0 0
+ 9 8 2 0 0 0
+ 10 9 1 0 0 0
+ 11 10 1 0 0 0
+M RAD 4 1 2 3 4 5 2 7 3
+M END
+> <Vina Binding Affinity>
+-6.3
+
+$$$$
|