REMARK  Name = BDB039718
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.646  -1.078   0.743  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.417  -0.815   1.881  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.096  -0.190   2.611  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.117  -1.612  -0.250  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.046   0.411  -0.303  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.825  -0.084  -0.802  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.740  -0.200   0.070  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.773   0.154   1.406  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.475  -0.121   1.913  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.275  -0.624   0.862  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.968   0.665   1.923  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.509  -0.671  -0.263  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.075   0.787   1.058  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.494   0.612  -0.502  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.172   0.569  -1.127  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.139   0.035  -2.489  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        4.025  -1.191   2.019  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        4.154  -2.627   1.898  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.494  -0.520   3.214  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.807  -0.419   0.634  0.00  0.00    +0.127 A 
ATOM     21  C   LIG    1        4.719   0.958   0.415  0.00  0.00    +0.068 A 
ATOM     22 CL   LIG    1        3.819   2.039   1.417  0.00  0.00    -0.082 Cl
ATOM     23  C   LIG    1        5.373   1.519  -0.689  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1        6.107   0.716  -1.564  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        6.190  -0.657  -1.343  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        5.544  -1.226  -0.247  0.00  0.00    +0.030 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4