REMARK  Name = BDB049578
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.918  -0.792   0.631  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1        0.495  -0.444  -0.648  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1        0.252  -1.580  -1.413  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        0.577  -2.676  -0.602  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1        0.444  -3.986  -1.106  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -0.013  -4.175  -2.410  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1       -0.336  -3.090  -3.211  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -0.179  -5.772  -3.028  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1       -0.209  -1.781  -2.730  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.990  -2.173   0.656  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1        0.143   1.164  -1.149  0.00  0.00    +0.085 S 
ATOM     12  O   LIG    1        1.229   1.973  -0.626  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1       -0.155   1.146  -2.565  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -1.354   1.578  -0.295  0.00  0.00    +0.115 A 
ATOM     15  C   LIG    1       -2.450   0.710  -0.362  0.00  0.00    +0.078 A 
ATOM     16  C   LIG    1       -3.584   1.079   0.327  0.00  0.00    +0.168 A 
ATOM     17  O   LIG    1       -4.741   0.368   0.384  0.00  0.00    -0.453 OA
ATOM     18  C   LIG    1       -5.550   1.226   1.218  0.00  0.00    +0.466 C 
ATOM     19  O   LIG    1       -4.860   2.419   1.648  0.00  0.00    -0.453 OA
ATOM     20  C   LIG    1       -3.652   2.250   1.048  0.00  0.00    +0.166 A 
ATOM     21  C   LIG    1       -2.589   3.125   1.119  0.00  0.00    +0.051 A 
ATOM     22  C   LIG    1       -1.420   2.785   0.432  0.00  0.00    +0.033 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  23
ATOM     23  C   LIG    1        1.212   0.138   1.773  0.00  0.00    +0.056 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.696   0.162   2.155  0.00  0.00    +0.017 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.570   0.883   1.129  0.00  0.00    +0.121 C 
BRANCH  25  27
ATOM     26  O   LIG    1        5.489   0.344   2.519  0.00  0.00    -0.251 OA
ATOM     27  C   LIG    1        5.026   0.884   1.527  0.00  0.00    +0.305 C 
BRANCH  27  28
ATOM     28  O   LIG    1        5.795   1.565   0.646  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        5.288   1.946  -0.097  0.00  0.00    +0.295 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 7