HEADER    Model coordinates
 for PDB-CCD CUP
COMPND    CUP
AUTHOR    pdbccdutils 0.8.6
AUTHOR    RDKit 2023.09.6
HETATM    1  O3  CUP A   1      -0.406   6.204  -1.791  1.00 20.00           O
HETATM    2  C8  CUP A   1       0.133   5.598  -0.870  1.00 20.00           C
HETATM    3  O2  CUP A   1       1.207   4.661  -1.081  1.00 20.00           O
HETATM    4  C9  CUP A   1      -0.226   5.806   0.574  1.00 20.00           C
HETATM    5  C10 CUP A   1       0.724   6.921   1.042  1.00 20.00           C
HETATM    6  C11 CUP A   1       0.517   7.405   2.456  1.00 20.00           C
HETATM    7  C16 CUP A   1      -0.623   8.149   2.790  1.00 20.00           C
HETATM    8  C15 CUP A   1      -0.806   8.592   4.109  1.00 20.00           C
HETATM    9  C14 CUP A   1       0.164   8.293   5.071  1.00 20.00           C
HETATM   10  C13 CUP A   1       1.299   7.542   4.748  1.00 20.00           C
HETATM   11  C12 CUP A   1       1.487   7.105   3.421  1.00 20.00           C
HETATM   12  N1  CUP A   1       0.078   4.627   1.407  1.00 20.00           N
HETATM   13 CU1  CUP A   1       1.520   3.489   0.872  1.00 20.00          CU
HETATM   14  C1  CUP A   1      -0.608   4.422   2.457  1.00 20.00           C
HETATM   15  C2  CUP A   1      -0.561   3.275   3.398  1.00 20.00           C
HETATM   16  C7  CUP A   1       0.340   2.213   3.349  1.00 20.00           C
HETATM   17  O1  CUP A   1       1.347   2.126   2.439  1.00 20.00           O
HETATM   18  C6  CUP A   1       0.251   1.192   4.310  1.00 20.00           C
HETATM   19  C5  CUP A   1      -0.735   1.215   5.280  1.00 20.00           C
HETATM   20  C4  CUP A   1      -1.630   2.271   5.325  1.00 20.00           C
HETATM   21  C3  CUP A   1      -1.545   3.292   4.394  1.00 20.00           C
HETATM   22  H14 CUP A   1       0.034   8.649   6.082  1.00 20.00           H
HETATM   23  H13 CUP A   1       2.026   7.299   5.509  1.00 20.00           H
HETATM   24  H12 CUP A   1       2.370   6.545   3.151  1.00 20.00           H
HETATM   25  H16 CUP A   1      -1.359   8.381   2.034  1.00 20.00           H
HETATM   26  H15 CUP A   1      -1.686   9.157   4.378  1.00 20.00           H
HETATM   27 H101 CUP A   1       1.754   6.544   0.961  1.00 20.00           H
HETATM   28 H102 CUP A   1       0.594   7.781   0.368  1.00 20.00           H
HETATM   29  H9  CUP A   1      -1.275   6.119   0.682  1.00 20.00           H
HETATM   30  H6  CUP A   1       0.961   0.379   4.291  1.00 20.00           H
HETATM   31  H5  CUP A   1      -0.807   0.413   5.999  1.00 20.00           H
HETATM   32  H4  CUP A   1      -2.395   2.298   6.087  1.00 20.00           H
HETATM   33  H3  CUP A   1      -2.247   4.112   4.436  1.00 20.00           H
HETATM   34  H1  CUP A   1      -1.327   5.191   2.699  1.00 20.00           H
CONECT    1    2    2
CONECT    2    4    3
CONECT    3   13
CONECT    4    5   29   12
CONECT    5    6   27   28
CONECT    6   11    7    7
CONECT    7   25    8
CONECT    8    9    9   26
CONECT    9   22   10
CONECT   10   23   11   11
CONECT   11   24
CONECT   12   14   14   13
CONECT   13   17
CONECT   14   15   34
CONECT   15   21   21   16
CONECT   16   17   18   18
CONECT   18   30   19
CONECT   19   31   20   20
CONECT   20   32   21
CONECT   21   33
END