REMARK  Name = BDB039794
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.694  -1.110   0.594  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.609  -0.801   1.606  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.389  -0.148   2.348  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.041  -1.653  -0.445  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.103   0.309   0.290  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.957  -0.198  -0.356  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.764  -0.288   0.365  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.625   0.079   1.692  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.269  -0.175   2.026  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.344  -0.675   0.887  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.753   0.567   2.361  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.581  -0.744  -0.124  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.965   0.668   1.649  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.332   1.351   0.148  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.338   0.411  -0.369  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.406   0.149  -1.806  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        4.217  -1.214   1.555  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        4.851  -0.445   2.607  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.242  -2.658   1.599  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.834  -0.585   0.022  0.00  0.00    +0.145 A 
ATOM     21  C   LIG    1        4.565   0.748  -0.340  0.00  0.00    +0.069 A 
ATOM     22 CL   LIG    1        3.712   1.883   0.655  0.00  0.00    -0.081 Cl
ATOM     23  C   LIG    1        5.011   1.254  -1.569  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1        5.738   0.453  -2.440  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1        6.039  -0.854  -2.072  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1        5.602  -1.377  -0.844  0.00  0.00    +0.069 A 
ATOM     27 CL   LIG    1        6.149  -2.982  -0.513  0.00  0.00    -0.081 Cl
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4