
 FINDSITE201031013D

  6  5  0  0  0  0  0  0  0  0999 V2000
   33.0579  -31.5121  -11.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4235  -32.9000  -11.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8215  -33.7283  -10.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0950  -30.5830  -12.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5326  -33.3689  -12.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4445  -35.0755  -10.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <MOLID> (1RXYB00)
1RXYB00

>  <SMILES_CANONICAL> (1RXYB00)
OCC(=O)CO	

>  <FINGERPRINT> (1RXYB00)
0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000001000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000

>  <OB_MW> (1RXYB00)
90.0317

>  <OB_logP> (1RXYB00)
-1.4599

>  <OB_PSA> (1RXYB00)
57.53

>  <OB_MR> (1RXYB00)
19.0586

>  <OB_HBD> (1RXYB00)
2

>  <OB_HBA1> (1RXYB00)
3

>  <FUNCT_GROUPS> (1RXYB00)
   1   31.915  -33.168  -12.284   2   6     2   5
   2   32.095  -30.583  -12.360   1  14     4
   3   32.445  -35.075  -10.668   1  14     6

>  <FUNCT_GROUPS_CONNECT> (1RXYB00)
   1   2
   1   3

>  <FINDSITE_POCKET> (1RXYB00)
2

>  <FINDSITE_LIGAND_CLUSTER> (1RXYB00)
1

$$$$

 FINDSITE201031013D

  6  5  0  0  0  0  0  0  0  0999 V2000
   32.9656  -31.4983  -11.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3954  -32.9200  -11.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9047  -33.8333  -10.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0811  -30.5928  -12.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3937  -33.2578  -12.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4378  -35.1721  -10.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  END
>  <MOLID> (1RXYA00)
1RXYA00

>  <SMILES_CANONICAL> (1RXYA00)
OCC(=O)C=O	

>  <FINGERPRINT> (1RXYA00)
0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000010000000000000001010000000000000001000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000001000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000100000000000000001000000000000000000000000000000000000000000000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000

>  <OB_MW> (1RXYA00)
88.016

>  <OB_logP> (1RXYA00)
-1.2533

>  <OB_PSA> (1RXYA00)
54.37

>  <OB_MR> (1RXYA00)
18.0968

>  <OB_HBD> (1RXYA00)
1

>  <OB_HBA1> (1RXYA00)
3

>  <FUNCT_GROUPS> (1RXYA00)
   1   31.823  -33.113  -12.266   2   6     2   5
   2   32.081  -30.593  -12.406   1  14     4
   3   32.438  -35.172  -10.652   1  14     6

>  <FUNCT_GROUPS_CONNECT> (1RXYA00)
   1   2
   1   3

>  <FINDSITE_POCKET> (1RXYA00)
2

>  <FINDSITE_LIGAND_CLUSTER> (1RXYA00)
2

$$$$
