REMARK  Name = BDB049589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.003  -0.836   0.109  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -1.574  -1.996  -0.406  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -2.290  -1.608  -1.547  0.00  0.00    +0.003 A 
ATOM      4  C   LIG    1       -2.992  -2.575  -2.296  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -2.966  -3.908  -1.890  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -2.259  -4.291  -0.760  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -3.820  -5.090  -2.804  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -2.122  -0.211  -1.706  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -1.556  -3.347  -0.002  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -1.315   0.261  -0.687  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1        0.121  -0.800   1.412  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1       -0.184   0.409   2.153  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        0.117  -2.097   2.056  0.00  0.00    -0.148 OA
BRANCH  11  20
ATOM     14  C   LIG    1        5.962   0.998  -0.598  0.00  0.00    +0.157 A 
ATOM     15  S   LIG    1        5.013   1.741   0.620  0.00  0.00    -0.053 S 
ATOM     16  C   LIG    1        3.775   0.571   0.373  0.00  0.00    +0.043 A 
ATOM     17  C   LIG    1        4.181  -0.304  -0.637  0.00  0.00    +0.080 A 
ATOM     18  C   LIG    1        3.321  -1.357  -1.010  0.00  0.00    +0.031 A 
ATOM     19  C   LIG    1        2.083  -1.508  -0.376  0.00  0.00    +0.031 A 
ATOM     20  C   LIG    1        1.700  -0.609   0.619  0.00  0.00    +0.112 A 
ATOM     21  C   LIG    1        2.538   0.439   1.024  0.00  0.00    +0.046 A 
ATOM     22  N   LIG    1        5.423  -0.040  -1.184  0.00  0.00    -0.225 NA
BRANCH  14  23
ATOM     23  N   LIG    1        7.173   1.476  -0.929  0.00  0.00    -0.337 N 
ATOM     24  H   LIG    1        7.528   1.165  -1.826  0.00  0.00    +0.144 HD
ATOM     25  H   LIG    1        7.364   2.450  -0.729  0.00  0.00    +0.144 HD
ENDBRANCH  14  23
ENDBRANCH  11  20
ENDBRANCH   1  11
BRANCH  10  26
ATOM     26  C   LIG    1       -0.854   1.678  -0.497  0.00  0.00    +0.056 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -1.999   2.634  -0.148  0.00  0.00    +0.017 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -2.577   2.409   1.249  0.00  0.00    +0.121 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.708   3.361   1.533  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1       -4.105   4.271   0.826  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -4.287   3.115   2.724  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1       -4.991   3.793   2.793  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  10  26
TORSDOF 8