REMARK  Name = BDB049570
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.978   5.445   0.047  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -0.744   3.964   0.104  0.00  0.00    -0.050 A 
ATOM      3  C   LIG    1        0.323   3.391  -0.603  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1        0.562   2.004  -0.524  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1        1.521   1.155  -1.128  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        1.289  -0.150  -0.722  0.00  0.00    +0.044 A 
ATOM      7  N   LIG    1        0.218  -0.093   0.163  0.00  0.00    -0.215 N 
ATOM      8  C   LIG    1       -0.259   1.207   0.277  0.00  0.00    +0.073 A 
ATOM      9  C   LIG    1       -1.326   1.774   1.001  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1       -1.547   3.153   0.905  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   7  11
ATOM     11  S   LIG    1       -0.583  -1.420   0.904  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1        0.229  -2.604   0.707  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1       -0.918  -0.976   2.245  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -2.070  -1.617  -0.036  0.00  0.00    +0.111 A 
ATOM     15  C   LIG    1       -3.306  -1.597   0.617  0.00  0.00    +0.029 A 
ATOM     16  C   LIG    1       -4.477  -1.745  -0.127  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -4.409  -1.917  -1.510  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -3.172  -1.947  -2.156  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -1.996  -1.800  -1.421  0.00  0.00    +0.029 A 
ENDBRANCH  11  14
ENDBRANCH   7  11
BRANCH   6  20
ATOM     20  C   LIG    1        2.060  -1.356  -1.168  0.00  0.00    +0.056 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.396  -1.517  -0.435  0.00  0.00    +0.017 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.251  -1.993   1.010  0.00  0.00    +0.121 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.589  -2.130   1.696  0.00  0.00    +0.305 C 
ATOM     24  O   LIG    1        5.671  -1.861   1.200  0.00  0.00    -0.251 OA
BRANCH  23  25
ATOM     25  O   LIG    1        4.467  -2.596   2.962  0.00  0.00    -0.481 OA
ATOM     26  H   LIG    1        3.542  -2.772   3.223  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   6  20
TORSDOF 7