HEADER    Model coordinates
 for PDB-CCD CIR
COMPND    CIR
AUTHOR    pdbccdutils 0.8.6
AUTHOR    RDKit 2023.09.6
HETATM    1  C   CIR A   1       1.787   4.103  36.211  1.00 20.00           C
HETATM    2  O   CIR A   1       1.108   3.115  36.448  1.00 20.00           O
HETATM    3  OXT CIR A   1       2.914   4.278  36.657  1.00 20.00           O
HETATM    4  CA  CIR A   1       1.187   5.188  35.295  1.00 20.00           C
HETATM    5  N   CIR A   1       1.457   6.536  35.882  1.00 20.00           N
HETATM    6  C3  CIR A   1       1.802   5.110  33.878  1.00 20.00           C
HETATM    7  C4  CIR A   1       2.366   3.720  33.614  1.00 20.00           C
HETATM    8  C5  CIR A   1       1.224   2.732  33.387  1.00 20.00           C
HETATM    9  N6  CIR A   1       1.736   1.341  33.591  1.00 20.00           N
HETATM   10  C7  CIR A   1       0.948   0.312  33.429  1.00 20.00           C
HETATM   11  O7  CIR A   1       0.826  -0.531  34.315  1.00 20.00           O
HETATM   12  N8  CIR A   1       0.295   0.166  32.313  1.00 20.00           N
HETATM   13  HXT CIR A   1       3.159   3.538  37.200  1.00 20.00           H
HETATM   14  HA  CIR A   1       0.102   5.023  35.216  1.00 20.00           H
HETATM   15  H2  CIR A   1       1.069   7.242  35.290  1.00 20.00           H
HETATM   16  H   CIR A   1       1.039   6.595  36.788  1.00 20.00           H
HETATM   17  H31 CIR A   1       1.021   5.329  33.134  1.00 20.00           H
HETATM   18  H32 CIR A   1       2.613   5.849  33.797  1.00 20.00           H
HETATM   19  H41 CIR A   1       3.005   3.750  32.719  1.00 20.00           H
HETATM   20  H42 CIR A   1       2.960   3.397  34.481  1.00 20.00           H
HETATM   21  H51 CIR A   1       0.412   2.935  34.101  1.00 20.00           H
HETATM   22  H52 CIR A   1       0.842   2.838  32.361  1.00 20.00           H
HETATM   23  HN6 CIR A   1       2.690   1.198  33.854  1.00 20.00           H
HETATM   24 HN81 CIR A   1      -0.300  -0.627  32.182  1.00 20.00           H
HETATM   25 HN82 CIR A   1       0.388   0.847  31.586  1.00 20.00           H
CONECT    1    2    2    3    4
CONECT    3   13
CONECT    4    5    6   14
CONECT    5   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   24   25
END