REMARK  Name = BDB039852
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.514  -1.115  -0.802  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.495  -0.180  -1.191  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.154   0.719  -1.519  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.695  -2.322  -0.811  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.118   0.002   0.865  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -3.141  -0.946   0.500  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.853  -0.500   0.197  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.456   0.824   0.241  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.086   0.832  -0.131  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.274  -0.483  -0.388  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.402   1.783   0.621  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.814  -1.291  -0.180  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.708   1.351   0.927  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -5.834  -1.772   1.028  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.428  -0.377   1.198  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.497   0.611   1.045  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.912  -0.564  -1.975  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        3.960   0.402  -3.058  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.053  -1.969  -2.253  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        5.159  -0.093  -0.832  0.00  0.00    +0.145 A 
ATOM     21  C   LIG    1        5.354  -0.757   0.361  0.00  0.00    +0.156 A 
ATOM     22 CL   LIG    1        4.423  -2.075   0.939  0.00  0.00    -0.060 Cl
ATOM     23  N   LIG    1        6.314  -0.403   1.255  0.00  0.00    -0.242 NA
ATOM     24  C   LIG    1        7.121   0.629   0.933  0.00  0.00    +0.112 A 
ATOM     25  C   LIG    1        7.010   1.343  -0.246  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1        6.012   0.974  -1.143  0.00  0.00    +0.033 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4