examples/metal_cplx.pdb

TITLE     7043848_molecule_0_1_6
REMARK   4      COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
HETATM    1 Fe1  UNK     0       4.781  17.798   5.309  1.00  1.98          Fe3+
ANISOU    1 Fe1  UNK     0      246    268    262      0    132      0
HETATM    2  N2  UNK     0       4.953  17.762   3.418  1.00  2.65           N1-
ANISOU    2  N2  UNK     0      390    350    260     10    130     40
HETATM    3  N1  UNK     0       3.512  16.312   4.982  1.00  2.46           N  
ANISOU    3  N1  UNK     0      250    260    440      0    170     40
HETATM    4  N4  UNK     0       6.171  19.186   5.425  1.00  3.51           N  
ANISOU    4  N4  UNK     0      470    450    510    -30    310    -90
HETATM    5  C7  UNK     0       5.365  18.820   2.668  1.00  2.42           C  
ANISOU    5  C7  UNK     0      270    390    260     20    120    -10
HETATM    6  C12 UNK     0       6.032  19.891   3.329  1.00  3.08           C  
ANISOU    6  C12 UNK     0      320    510    390     90    210      0
HETATM    7  N3  UNK     0       6.513  19.986   4.632  1.00  4.46           N  
ANISOU    7  N3  UNK     0      520    720    400    260    150     60
HETATM    8  C13 UNK     0       6.910  19.549   6.760  1.00  3.30           C  
ANISOU    8  C13 UNK     0      420    630    300    210    250    100
HETATM    9  C1  UNK     0       2.707  15.711   5.860  1.00  3.34           C  
ANISOU    9  C1  UNK     0      460    200    760     70    410     50
HETATM   10  C14 UNK     0       7.673  18.569   7.310  1.00  2.79           C  
ANISOU   10  C14 UNK     0      280    500    340   -100    190   -100
HETATM   11  O1  UNK     0       4.772  16.216   1.692  1.00  6.63           O  
ANISOU   11  O1  UNK     0     1480    550    280   -220    190    -90
HETATM   12  C5  UNK     0       3.640  15.794   3.749  1.00  3.19           C  
ANISOU   12  C5  UNK     0      370    360    330      0     10      0
HETATM   13  C15 UNK     0       8.274  18.767   8.525  1.00  2.91           C  
ANISOU   13  C15 UNK     0      240    550    300     50    110    110
HETATM   14  C8  UNK     0       5.128  18.979   1.304  1.00  3.02           C  
ANISOU   14  C8  UNK     0      340    490    300     30    120     50
HETATM   15  C16 UNK     0       8.083  19.993   9.175  1.00  4.18           C  
ANISOU   15  C16 UNK     0      340    970    280   -230    120   -250
HETATM   16  C9  UNK     0       5.471  20.152   0.664  1.00  3.81           C  
ANISOU   16  C9  UNK     0      540    610    340     40    220     50
HETATM   17  C11 UNK     0       6.403  21.059   2.630  1.00  3.99           C  
ANISOU   17  C11 UNK     0      460    520    620    -80    310    -30
HETATM   18  C6  UNK     0       4.513  16.587   2.809  1.00  3.83           C  
ANISOU   18  C6  UNK     0      580    370    370    -40     80    -30
HETATM   19  C10 UNK     0       6.098  21.183   1.318  1.00  4.23           C  
ANISOU   19  C10 UNK     0      690    550    590     30    480    100
HETATM   20  C17 UNK     0       7.314  20.974   8.581  1.00  4.90           C  
ANISOU   20  C17 UNK     0      700    440   1020   -100    660   -210
HETATM   21  C2  UNK     0       1.947  14.568   5.459  1.00  4.66           C  
ANISOU   21  C2  UNK     0      520    340   1120     60    540    140
HETATM   22  C18 UNK     0       6.742  20.747   7.360  1.00  4.05           C  
ANISOU   22  C18 UNK     0      510    600    470    130    250    170
HETATM   23  C4  UNK     0       2.978  14.690   3.315  1.00  4.66           C  
ANISOU   23  C4  UNK     0      580    340    630    -50     60    -50
HETATM   24  C3  UNK     0       2.096  14.097   4.189  1.00  4.97           C  
ANISOU   24  C3  UNK     0      350    330   1070    -80    180    -60
HETATM   25  N2  UNK     0       4.609  17.762   7.200  1.00  2.65           N1-
ANISOU   25  N2  UNK     0      390    350    260     10    130     40
HETATM   26  N1  UNK     0       6.050  16.312   5.636  1.00  2.46           N  
ANISOU   26  N1  UNK     0      250    260    440      0    170     40
HETATM   27  N4  UNK     0       3.391  19.186   5.194  1.00  3.51           N  
ANISOU   27  N4  UNK     0      470    450    510    -30    310    -90
HETATM   28  C7  UNK     0       4.197  18.820   7.950  1.00  2.42           C  
ANISOU   28  C7  UNK     0      270    390    260     20    120    -10
HETATM   29  C12 UNK     0       3.530  19.891   7.290  1.00  3.08           C  
ANISOU   29  C12 UNK     0      320    510    390     90    210      0
HETATM   30  N3  UNK     0       3.049  19.986   5.987  1.00  4.46           N  
ANISOU   30  N3  UNK     0      520    720    400    260    150     60
HETATM   31  C13 UNK     0       2.652  19.549   3.859  1.00  3.30           C  
ANISOU   31  C13 UNK     0      420    630    300    210    250    100
HETATM   32  C1  UNK     0       6.855  15.711   4.758  1.00  3.34           C  
ANISOU   32  C1  UNK     0      460    200    760     70    410     50
HETATM   33  C14 UNK     0       1.889  18.569   3.309  1.00  2.79           C  
ANISOU   33  C14 UNK     0      280    500    340   -100    190   -100
HETATM   34  O1  UNK     0       4.790  16.216   8.927  1.00  6.63           O  
ANISOU   34  O1  UNK     0     1480    550    280   -220    190    -90
HETATM   35  C5  UNK     0       5.922  15.794   6.869  1.00  3.19           C  
ANISOU   35  C5  UNK     0      370    360    330      0     10      0
HETATM   36  C15 UNK     0       1.288  18.767   2.094  1.00  2.91           C  
ANISOU   36  C15 UNK     0      240    550    300     50    110    110
HETATM   37  C8  UNK     0       4.434  18.979   9.315  1.00  3.02           C  
ANISOU   37  C8  UNK     0      340    490    300     30    120     50
HETATM   38  C16 UNK     0       1.479  19.993   1.443  1.00  4.18           C  
ANISOU   38  C16 UNK     0      340    970    280   -230    120   -250
HETATM   39  C9  UNK     0       4.091  20.152   9.955  1.00  3.81           C  
ANISOU   39  C9  UNK     0      540    610    340     40    220     50
HETATM   40  C11 UNK     0       3.159  21.059   7.988  1.00  3.99           C  
ANISOU   40  C11 UNK     0      460    520    620    -80    310    -30
HETATM   41  C6  UNK     0       5.049  16.587   7.810  1.00  3.83           C  
ANISOU   41  C6  UNK     0      580    370    370    -40     80    -30
HETATM   42  C10 UNK     0       3.464  21.183   9.301  1.00  4.23           C  
ANISOU   42  C10 UNK     0      690    550    590     30    480    100
HETATM   43  C17 UNK     0       2.248  20.974   2.038  1.00  4.90           C  
ANISOU   43  C17 UNK     0      700    440   1020   -100    660   -210
HETATM   44  C2  UNK     0       7.615  14.568   5.160  1.00  4.66           C  
ANISOU   44  C2  UNK     0      520    340   1120     60    540    140
HETATM   45  C18 UNK     0       2.820  20.747   3.259  1.00  4.05           C  
ANISOU   45  C18 UNK     0      510    600    470    130    250    170
HETATM   46  C4  UNK     0       6.584  14.690   7.303  1.00  4.66           C  
ANISOU   46  C4  UNK     0      580    340    630    -50     60    -50
HETATM   47  C3  UNK     0       7.466  14.097   6.430  1.00  4.97           C  
ANISOU   47  C3  UNK     0      350    330   1070    -80    180    -60
HETATM   48  H1  UNK     0       2.640  16.034   6.729  1.00  4.03           H  
HETATM   49  H14 UNK     0       7.789  17.763   6.859  1.00  3.32           H  
HETATM   50  H15 UNK     0       8.795  18.100   8.910  1.00  3.47           H  
HETATM   51  H8  UNK     0       4.734  18.289   0.821  1.00  3.63           H  
HETATM   52  H16 UNK     0       8.474  20.147  10.006  1.00  5.05           H  
HETATM   53  H9  UNK     0       5.272  20.247  -0.240  1.00  4.58           H  
HETATM   54  H11 UNK     0       6.856  21.741   3.071  1.00  4.82           H  
HETATM   55  H10 UNK     0       6.313  21.965   0.861  1.00  5.05           H  
HETATM   56  H17 UNK     0       7.184  21.788   9.011  1.00  5.84           H  
HETATM   57  H2  UNK     0       1.361  14.154   6.052  1.00  5.61           H  
HETATM   58  H18 UNK     0       6.242  21.411   6.945  1.00  4.90           H  
HETATM   59  H4  UNK     0       3.116  14.347   2.461  1.00  5.61           H  
HETATM   60  H3  UNK     0       1.595  13.366   3.909  1.00  5.92           H  
HETATM   61  H1  UNK     0       6.922  16.034   3.889  1.00  4.03           H  
HETATM   62  H14 UNK     0       1.773  17.763   3.759  1.00  3.32           H  
HETATM   63  H15 UNK     0       0.767  18.100   1.708  1.00  3.47           H  
HETATM   64  H8  UNK     0       4.828  18.289   9.798  1.00  3.63           H  
HETATM   65  H16 UNK     0       1.088  20.147   0.613  1.00  5.05           H  
HETATM   66  H9  UNK     0       4.290  20.247  10.859  1.00  4.58           H  
HETATM   67  H11 UNK     0       2.706  21.741   7.548  1.00  4.82           H  
HETATM   68  H10 UNK     0       3.249  21.965   9.758  1.00  5.05           H  
HETATM   69  H17 UNK     0       2.378  21.788   1.608  1.00  5.84           H  
HETATM   70  H2  UNK     0       8.201  14.154   4.567  1.00  5.61           H  
HETATM   71  H18 UNK     0       3.320  21.411   3.673  1.00  4.90           H  
HETATM   72  H4  UNK     0       6.446  14.347   8.157  1.00  5.61           H  
HETATM   73  H3  UNK     0       7.967  13.366   6.709  1.00  5.92           H  
CONECT    1    2   25    4   27
CONECT    1   26    3
CONECT    2    1    5   18
CONECT    3    1    9   12
CONECT    3   12
CONECT    4    1    7    8
CONECT    4    7
CONECT    5    2   14    6
CONECT    5   14
CONECT    6    5    7   17
CONECT    6   17
CONECT    7    4    6
CONECT    7    4
CONECT    8    4   22   10
CONECT    8   22
CONECT    9    3   48   21
CONECT    9   21
CONECT   48    9
CONECT   10    8   49   13
CONECT   10   13
CONECT   49   10
CONECT   11   18
CONECT   11   18
CONECT   12    3   23   18
CONECT   12    3
CONECT   13   10   50   15
CONECT   13   10
CONECT   50   13
CONECT   14    5   51   16
CONECT   14    5
CONECT   51   14
CONECT   15   13   52   20
CONECT   15   20
CONECT   52   15
CONECT   16   14   53   19
CONECT   16   19
CONECT   53   16
CONECT   17    6   54   19
CONECT   17    6
CONECT   54   17
CONECT   18    2   11   12
CONECT   18   11
CONECT   19   16   17   55
CONECT   19   16
CONECT   55   19
CONECT   20   15   56   22
CONECT   20   15
CONECT   56   20
CONECT   21    9   57   24
CONECT   21    9
CONECT   57   21
CONECT   22    8   20   58
CONECT   22    8
CONECT   58   22
CONECT   23   12   59   24
CONECT   23   24
CONECT   59   23
CONECT   24   21   23   60
CONECT   24   23
CONECT   60   24
CONECT   25    1   28   41
CONECT   26    1   32   35
CONECT   26   35
CONECT   27    1   30   31
CONECT   27   30
CONECT   28   25   37   29
CONECT   28   37
CONECT   29   28   30   40
CONECT   29   40
CONECT   30   27   29
CONECT   30   27
CONECT   31   27   45   33
CONECT   31   45
CONECT   32   26   61   44
CONECT   32   44
CONECT   61   32
CONECT   33   31   62   36
CONECT   33   36
CONECT   62   33
CONECT   34   41
CONECT   34   41
CONECT   35   26   46   41
CONECT   35   26
CONECT   36   33   63   38
CONECT   36   33
CONECT   63   36
CONECT   37   28   64   39
CONECT   37   28
CONECT   64   37
CONECT   38   36   65   43
CONECT   38   43
CONECT   65   38
CONECT   39   37   66   42
CONECT   39   42
CONECT   66   39
CONECT   40   29   67   42
CONECT   40   29
CONECT   67   40
CONECT   41   25   34   35
CONECT   41   34
CONECT   42   39   40   68
CONECT   42   39
CONECT   68   42
CONECT   43   38   69   45
CONECT   43   38
CONECT   69   43
CONECT   44   32   70   47
CONECT   44   32
CONECT   70   44
CONECT   45   31   43   71
CONECT   45   31
CONECT   71   45
CONECT   46   35   72   47
CONECT   46   47
CONECT   72   46
CONECT   47   44   46   73
CONECT   47   46
CONECT   73   47
END