REMARK  Name = BDB049591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.759   0.889   0.189  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1        0.162   0.472  -0.994  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -0.240   1.567  -1.752  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        0.144   2.706  -1.032  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1       -0.126   3.988  -1.552  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -0.775   4.106  -2.781  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1       -1.153   2.977  -3.494  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -1.109   5.670  -3.418  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1       -0.892   1.695  -2.996  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.767   2.270   0.164  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1       -0.262  -1.160  -1.343  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1       -0.685  -1.235  -2.725  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        0.834  -1.971  -0.845  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -1.700  -1.469  -0.331  0.00  0.00    +0.113 A 
ATOM     15  C   LIG    1       -2.805  -0.606  -0.467  0.00  0.00    +0.059 A 
ATOM     16  C   LIG    1       -3.913  -0.904   0.360  0.00  0.00    +0.102 A 
ATOM     17  C   LIG    1       -3.889  -2.079   1.305  0.00  0.00    +0.100 A 
ATOM     18  N   LIG    1       -5.020  -2.210   2.013  0.00  0.00    -0.191 NA
ATOM     19  S   LIG    1       -6.024  -0.977   1.528  0.00  0.00    +0.116 S 
ATOM     20  C   LIG    1       -2.754  -2.920   1.388  0.00  0.00    +0.032 A 
ATOM     21  N   LIG    1       -5.063  -0.216   0.404  0.00  0.00    -0.191 NA
ATOM     22  C   LIG    1       -1.675  -2.586   0.548  0.00  0.00    +0.031 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  23
ATOM     23  C   LIG    1        1.306   0.005   1.270  0.00  0.00    +0.056 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.792  -0.287   1.056  0.00  0.00    +0.017 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.310  -1.292   2.082  0.00  0.00    +0.121 C 
BRANCH  25  27
ATOM     26  O   LIG    1        5.559  -0.976   1.174  0.00  0.00    -0.251 OA
ATOM     27  C   LIG    1        4.777  -1.568   1.896  0.00  0.00    +0.305 C 
BRANCH  27  28
ATOM     28  O   LIG    1        5.197  -2.587   2.671  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        6.151  -2.666   2.462  0.00  0.00    +0.295 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 7