REMARK  Name = BDB040443
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.879   1.586   0.357  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1        1.265   0.943  -0.698  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        1.492  -0.024  -0.891  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.636   2.756   0.642  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        2.007  -0.356   1.893  0.00  0.00    +0.025 C 
ATOM      6  C   LIG    1        2.865   0.706   1.171  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1        3.547   1.567   2.256  0.00  0.00    +0.025 C 
BRANCH   6   8
ATOM      8  C   LIG    1        3.965   0.120   0.260  0.00  0.00    -0.029 A 
ATOM      9  C   LIG    1        4.655   0.980  -0.626  0.00  0.00    +0.053 A 
ATOM     10  C   LIG    1        5.638   0.445  -1.431  0.00  0.00    +0.157 A 
ATOM     11  C   LIG    1        5.958  -0.892  -1.377  0.00  0.00    +0.087 A 
ATOM     12  N   LIG    1        6.956  -1.083  -2.286  0.00  0.00    -0.288 N 
ATOM     13  H   LIG    1        7.441  -1.934  -2.514  0.00  0.00    +0.172 HD
ATOM     14  C   LIG    1        7.226   0.132  -2.872  0.00  0.00    +0.419 A 
ATOM     15  O   LIG    1        8.071   0.317  -3.735  0.00  0.00    -0.223 OA
ATOM     16  C   LIG    1        5.333  -1.774  -0.532  0.00  0.00    +0.030 A 
ATOM     17  O   LIG    1        6.402   1.139  -2.353  0.00  0.00    -0.408 OA
ATOM     18  C   LIG    1        4.328  -1.254   0.295  0.00  0.00    +0.007 A 
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1        0.258   1.584  -1.510  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -1.119   1.203  -1.035  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -1.730   1.907   0.005  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1       -3.002   1.546   0.470  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1       -3.621   2.481   1.791  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -3.713   0.465  -0.094  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -3.065  -0.258  -1.119  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1       -3.754  -1.664  -1.861  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -1.792   0.109  -1.582  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -5.107   0.102   0.414  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1       -6.152  -0.024  -0.693  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1       -6.170   0.698  -1.688  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1       -7.149  -0.948  -0.490  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1       -7.842  -1.013  -1.223  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1       -7.434  -1.639   0.660  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1       -8.457  -2.310   0.760  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1       -6.474  -1.458   1.809  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1       -5.073  -1.141   1.312  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 5