REMARK  Name = BDB006809
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.722   0.071  -1.413  0.00  0.00    -0.311 N 
ATOM      2  H   LIG    1        1.297   0.413  -2.268  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        3.091   0.015  -1.486  0.00  0.00    +0.244 C 
ATOM      4  O   LIG    1        3.677   0.410  -2.489  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.869  -0.498  -0.340  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1        3.607  -1.760   0.201  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1        4.375  -2.214   1.274  0.00  0.00    +0.014 A 
ATOM      8  I   LIG    1        3.985  -4.081   2.100  0.00  0.00    -0.044 I 
ATOM      9  C   LIG    1        5.404  -1.427   1.794  0.00  0.00    +0.014 A 
ATOM     10  C   LIG    1        5.678  -0.178   1.232  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1        4.915   0.285   0.160  0.00  0.00    +0.013 A 
ENDBRANCH   3   5
BRANCH   1  12
ATOM     12  C   LIG    1        0.873  -0.159  -0.256  0.00  0.00    +0.106 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -0.484   0.524  -0.417  0.00  0.00    +0.034 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.369   0.265   0.801  0.00  0.00    +0.083 C 
BRANCH  14  15
ATOM     15  N   LIG    1       -2.615   1.020   0.826  0.00  0.00    -0.311 NA
ATOM     16  H   LIG    1       -2.430   2.022   0.784  0.00  0.00    +0.122 HD
BRANCH  15  18
ATOM     17  C   LIG    1       -3.820  -0.842  -0.390  0.00  0.00    +0.027 C 
ATOM     18  C   LIG    1       -3.710   0.661  -0.089  0.00  0.00    +0.011 C 
ATOM     19  C   LIG    1       -5.001   1.101   0.632  0.00  0.00    +0.027 C 
ATOM     20  C   LIG    1       -3.613   1.454  -1.404  0.00  0.00    +0.027 C 
ENDBRANCH  15  18
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH   1  12
TORSDOF 6