REMARK  Name = BDB056638
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.786   0.985   0.096  0.00  0.00    -0.289 N 
ATOM      2  C   LIG    1       -0.293  -0.039   0.287  0.00  0.00    +0.114 C 
ATOM      3  C   LIG    1       -1.143  -0.179  -1.023  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1       -1.560   1.170  -1.643  0.00  0.00    +0.026 C 
ATOM      5  C   LIG    1       -1.037   2.427  -0.923  0.00  0.00    +0.055 C 
ATOM      6  C   LIG    1       -1.912   2.752   0.305  0.00  0.00    +0.021 C 
ATOM      7  C   LIG    1        0.426   2.213  -0.505  0.00  0.00    +0.223 C 
ATOM      8  O   LIG    1        1.246   3.123  -0.642  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   9
ATOM      9  C   LIG    1        0.054  -1.423   0.846  0.00  0.00    -0.026 A 
ATOM     10  C   LIG    1       -0.286  -1.735   2.179  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1       -0.047  -3.004   2.715  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1        0.513  -3.995   1.917  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1        0.810  -5.557   2.571  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1        0.823  -3.729   0.589  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1        0.587  -2.455   0.058  0.00  0.00    +0.007 A 
ENDBRANCH   2   9
BRANCH   3  16
ATOM     16  C   LIG    1       -2.364  -1.094  -0.927  0.00  0.00    -0.041 A 
ATOM     17  C   LIG    1       -2.564  -2.075  -1.915  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1       -3.668  -2.926  -1.856  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1       -3.888  -4.126  -3.069  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1       -4.593  -2.811  -0.823  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -4.413  -1.836   0.157  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -3.308  -0.982   0.104  0.00  0.00    +0.004 A 
ENDBRANCH   3  16
BRANCH   1  23
ATOM     23  C   LIG    1        2.180   0.961   0.645  0.00  0.00    +0.097 C 
BRANCH  23  25
ATOM     24  C   LIG    1        1.869   0.635   3.152  0.00  0.00    +0.006 C 
ATOM     25  C   LIG    1        2.526   0.110   1.878  0.00  0.00    +0.021 C 
ENDBRANCH  23  25
BRANCH  23  26
ATOM     26  C   LIG    1        3.307   0.989  -0.413  0.00  0.00    +0.188 C 
BRANCH  26  27
ATOM     27  S   LIG    1        3.524  -0.392  -1.493  0.00  0.00    -0.032 S 
ATOM     28  O   LIG    1        2.241  -0.784  -2.039  0.00  0.00    -0.175 OA
ATOM     29  O   LIG    1        4.609  -0.049  -2.396  0.00  0.00    -0.175 OA
ATOM     30  C   LIG    1        4.143  -1.707  -0.472  0.00  0.00    +0.194 C 
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH   1  23
BRANCH   5  31
ATOM     31  C   LIG    1       -1.120   3.599  -1.950  0.00  0.00    +0.136 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -0.588   4.955  -1.546  0.00  0.00    +0.306 C 
ATOM     33  O   LIG    1       -0.001   5.729  -2.285  0.00  0.00    -0.251 OA
BRANCH  32  34
ATOM     34  O   LIG    1       -0.911   5.339  -0.300  0.00  0.00    -0.481 OA
ATOM     35  H   LIG    1       -0.480   6.217  -0.224  0.00  0.00    +0.295 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH   5  31
TORSDOF 9