[3b722e]: / tests / data / pdbbind / 1nlo / 1nlo_ligand.sdf

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1nlo_ligand

Created by X-TOOL on Fri Sep 26 17:34:13 2014
178184  0  0  0  0  0  0  0  0999 V2000
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M  END
> <MOLECULAR_FORMULA>
C63H94N11O10

> <MOLECULAR_WEIGHT>
1164.7

> <NUM_HB_ATOMS>
14 

> <NUM_ROTOR>
23 

> <XLOGP2>
3.74 

$$$$