REMARK  Name = BDB044993
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.094  -0.355   1.954  0.00  0.00    +0.103 A 
ATOM      2  C   LIG    1       -0.230   0.156   3.384  0.00  0.00    +0.262 A 
ATOM      3  O   LIG    1       -1.234   0.764   3.759  0.00  0.00    -0.267 OA
ATOM      4  N   LIG    1        0.807  -0.061   4.256  0.00  0.00    -0.316 N 
ATOM      5  H   LIG    1        0.731   0.250   5.214  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1        1.874  -0.790   3.833  0.00  0.00    +0.091 A 
ATOM      7  C   LIG    1        2.049  -1.279   2.568  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1        3.197  -2.122   2.519  0.00  0.00    +0.039 A 
ATOM      9  C   LIG    1        3.855  -2.129   3.728  0.00  0.00    +0.081 A 
ATOM     10 CL   LIG    1        5.295  -2.982   4.109  0.00  0.00    -0.076 Cl
ATOM     11  S   LIG    1        3.090  -1.191   4.923  0.00  0.00    -0.059 S 
ATOM     12  C   LIG    1        1.061  -0.976   1.560  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   1  19
ATOM     13  C   LIG    1       -4.404   0.310  -2.111  0.00  0.00    +0.122 A 
ATOM     14  C   LIG    1       -3.151  -0.283  -1.903  0.00  0.00    +0.075 A 
ATOM     15  C   LIG    1       -2.519  -0.123  -0.662  0.00  0.00    +0.093 A 
ATOM     16  C   LIG    1       -3.147   0.618   0.327  0.00  0.00    +0.067 A 
ATOM     17  N   LIG    1       -2.277   0.574   1.384  0.00  0.00    -0.338 N 
ATOM     18  H   LIG    1       -2.416   0.998   2.295  0.00  0.00    +0.167 HD
ATOM     19  C   LIG    1       -1.167  -0.161   1.022  0.00  0.00    +0.146 A 
ATOM     20  C   LIG    1       -4.392   1.221   0.157  0.00  0.00    +0.031 A 
ATOM     21  N   LIG    1       -1.308  -0.599  -0.221  0.00  0.00    -0.227 NA
ATOM     22  C   LIG    1       -5.010   1.050  -1.091  0.00  0.00    +0.048 A 
BRANCH  13  24
ATOM     23  C   LIG    1       -6.206   0.651  -3.631  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1       -4.928   0.090  -3.358  0.00  0.00    -0.495 OA
ENDBRANCH  13  24
ENDBRANCH   1  19
BRANCH  12  25
ATOM     25  N   LIG    1        1.313  -1.412   0.239  0.00  0.00    -0.339 N 
ATOM     26  H   LIG    1        0.389  -1.499  -0.219  0.00  0.00    +0.146 HD
BRANCH  25  27
ATOM     27  C   LIG    1        2.141  -0.649  -0.732  0.00  0.00    +0.084 C 
ATOM     28  C   LIG    1        3.651  -0.656  -0.432  0.00  0.00    +0.103 C 
ATOM     29  N   LIG    1        4.492  -0.014  -1.458  0.00  0.00    -0.314 NA
ATOM     30  H   LIG    1        4.950  -0.726  -2.027  0.00  0.00    +0.122 HD
ATOM     31  C   LIG    1        3.762   0.906  -2.329  0.00  0.00    +0.081 C 
ATOM     32  C   LIG    1        2.702   1.697  -1.572  0.00  0.00    +0.017 C 
ATOM     33  C   LIG    1        1.640   0.789  -0.943  0.00  0.00    +0.025 C 
ENDBRANCH  25  27
ENDBRANCH  12  25
TORSDOF 4