REMARK  Name = BDB040617
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.125   0.947  -0.140  0.00  0.00    +0.225 C 
ATOM      2  N   LIG    1       -0.748   0.914  -0.023  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -0.332   0.896   0.899  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -2.655   1.258  -1.205  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -2.689   1.765   2.142  0.00  0.00    +0.027 C 
ATOM      6  C   LIG    1       -2.919   0.596   1.157  0.00  0.00    +0.085 C 
ATOM      7  C   LIG    1       -2.374  -0.704   1.782  0.00  0.00    +0.027 C 
BRANCH   6   8
ATOM      8  C   LIG    1       -4.428   0.376   0.882  0.00  0.00    +0.072 A 
ATOM      9  N   LIG    1       -5.284   0.824   1.872  0.00  0.00    -0.252 NA
ATOM     10  C   LIG    1       -6.554   0.629   1.698  0.00  0.00    +0.181 A 
ATOM     11  C   LIG    1       -7.155  -0.058   0.499  0.00  0.00    +0.274 A 
ATOM     12  O   LIG    1       -8.369  -0.190   0.477  0.00  0.00    -0.266 OA
ATOM     13  N   LIG    1       -6.230  -0.470  -0.443  0.00  0.00    -0.253 N 
ATOM     14  C   LIG    1       -4.883  -0.264  -0.216  0.00  0.00    +0.119 A 
BRANCH  13  15
ATOM     15  C   LIG    1       -6.765  -1.139  -1.608  0.00  0.00    +0.330 C 
ATOM     16  F   LIG    1       -7.391  -2.283  -1.215  0.00  0.00    -0.182 F 
ATOM     17  F   LIG    1       -7.713  -0.352  -2.187  0.00  0.00    -0.182 F 
ATOM     18  C   LIG    1       -5.785  -1.522  -2.707  0.00  0.00    +0.112 C 
ENDBRANCH  13  15
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1        0.089   1.335  -1.122  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.532   1.015  -0.840  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1        2.002  -0.296  -0.947  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        3.335  -0.612  -0.651  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        3.776  -2.274  -0.860  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        4.247   0.377  -0.221  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        3.758   1.698  -0.134  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1        4.760   3.036   0.323  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        2.423   2.008  -0.431  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1        5.699   0.058   0.132  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1        5.843  -1.057   1.165  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        5.062  -1.209   2.103  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        6.955  -1.856   1.051  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        7.049  -2.580   1.750  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        8.050  -1.661   0.248  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        9.059  -2.349   0.375  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        7.979  -0.508  -0.722  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        6.542  -0.209  -1.121  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 6