REMARK  Name = BDB016667
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.140  -2.334  -0.632  0.00  0.00    -0.274 OA
ATOM      2  C   LIG    1       -1.039  -1.570  -0.324  0.00  0.00    +0.228 C 
ATOM      3  C   LIG    1       -1.192  -0.138  -0.786  0.00  0.00    +0.081 C 
ATOM      4  C   LIG    1       -0.043   0.842  -0.920  0.00  0.00    +0.040 C 
ATOM      5  C   LIG    1       -0.718   0.272  -2.150  0.00  0.00    +0.031 C 
ATOM      6  C   LIG    1       -2.509   0.293  -0.206  0.00  0.00    -0.011 A 
ATOM      7  C   LIG    1       -3.017  -0.776   0.547  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -4.217  -0.725   1.226  0.00  0.00    +0.023 A 
ATOM      9  C   LIG    1       -4.944   0.463   1.144  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -4.460   1.551   0.395  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -3.238   1.470  -0.285  0.00  0.00    +0.006 A 
ATOM     12  N   LIG    1       -2.134  -1.855   0.475  0.00  0.00    -0.284 N 
ATOM     13  H   LIG    1       -2.277  -2.760   0.896  0.00  0.00    +0.155 HD
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1        1.368   0.457  -0.539  0.00  0.00    -0.041 A 
ATOM     15  C   LIG    1        2.389   0.364  -1.502  0.00  0.00    +0.031 A 
ATOM     16  C   LIG    1        3.682   0.026  -1.082  0.00  0.00    +0.067 A 
ATOM     17  C   LIG    1        4.010  -0.211   0.248  0.00  0.00    +0.033 A 
ATOM     18  C   LIG    1        5.393  -0.510   0.213  0.00  0.00    +0.131 A 
ATOM     19  N   LIG    1        5.907  -0.465  -1.018  0.00  0.00    -0.167 NA
ATOM     20  I   LIG    1        6.560  -0.968   1.869  0.00  0.00    -0.019 I 
ATOM     21  C   LIG    1        2.999  -0.108   1.218  0.00  0.00    +0.013 A 
ATOM     22  N   LIG    1        4.847  -0.150  -1.782  0.00  0.00    -0.276 N 
ATOM     23  H   LIG    1        4.983  -0.068  -2.783  0.00  0.00    +0.189 HD
ATOM     24  C   LIG    1        1.699   0.227   0.808  0.00  0.00    +0.005 A 
ENDBRANCH   4  14
TORSDOF 1