REMARK  Name = BDB049585
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.641   0.856   0.249  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -0.843   2.115  -0.306  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -1.512   1.907  -1.520  0.00  0.00    +0.003 A 
ATOM      4  C   LIG    1       -1.870   3.009  -2.322  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -1.551   4.298  -1.897  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -0.888   4.504  -0.696  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -1.984   5.646  -2.876  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -1.679   0.510  -1.684  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -0.525   3.423   0.116  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -1.120  -0.138  -0.598  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1        0.244   0.556   1.695  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1        0.467   1.822   2.361  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1       -0.469  -0.520   2.361  0.00  0.00    -0.148 OA
BRANCH  11  18
ATOM     14  C   LIG    1        5.621  -1.497  -0.221  0.00  0.00    +0.044 C 
ATOM     15  C   LIG    1        4.279  -1.000   0.234  0.00  0.00    -0.050 A 
ATOM     16  C   LIG    1        3.551  -1.712   1.196  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1        2.319  -1.237   1.647  0.00  0.00    +0.029 A 
ATOM     18  C   LIG    1        1.815  -0.039   1.134  0.00  0.00    +0.111 A 
ATOM     19  C   LIG    1        2.542   0.697   0.195  0.00  0.00    +0.029 A 
ATOM     20  C   LIG    1        3.774   0.214  -0.250  0.00  0.00    +0.005 A 
ENDBRANCH  11  18
ENDBRANCH   1  11
BRANCH  10  21
ATOM     21  C   LIG    1       -1.028  -1.624  -0.396  0.00  0.00    +0.056 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -2.392  -2.280  -0.161  0.00  0.00    +0.017 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.981  -1.967   1.214  0.00  0.00    +0.121 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.328  -2.619   1.414  0.00  0.00    +0.305 C 
ATOM     25  O   LIG    1       -4.925  -3.282   0.582  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -4.827  -2.387   2.651  0.00  0.00    -0.481 OA
ATOM     27  H   LIG    1       -4.238  -1.844   3.211  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  10  21
TORSDOF 7