REMARK  Name = BDB039850
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.448  -1.195   1.121  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.662  -0.911   1.702  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.319  -1.156  -0.269  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -2.254  -1.355  -1.030  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.021  -0.815  -0.687  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.976  -0.555   0.264  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.130  -0.258  -0.395  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.934  -0.323  -1.764  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.023  -0.050  -2.598  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.258   0.281  -2.004  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.454   0.364  -0.608  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.346   0.068   0.210  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.574  -0.681  -1.948  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.708   0.682  -0.063  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.690   1.367  -0.904  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.819   0.943   1.372  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.841  -1.547   1.931  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.590  -1.289   3.332  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.277  -2.861   1.507  0.00  0.00    -0.150 OA
BRANCH  17  23
ATOM     20  C   LIG    1       -7.392  -0.258  -0.347  0.00  0.00    +0.045 C 
ATOM     21  C   LIG    1       -6.111   0.156   0.305  0.00  0.00    -0.030 A 
ATOM     22  C   LIG    1       -5.182  -0.789   0.744  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -4.008  -0.365   1.375  0.00  0.00    +0.145 A 
ATOM     24  C   LIG    1       -3.811   0.988   1.560  0.00  0.00    +0.156 A 
ATOM     25 CL   LIG    1       -2.414   1.699   2.268  0.00  0.00    -0.060 Cl
ATOM     26  N   LIG    1       -4.698   1.928   1.154  0.00  0.00    -0.241 NA
ATOM     27  C   LIG    1       -5.825   1.494   0.547  0.00  0.00    +0.116 A 
ENDBRANCH  17  23
ENDBRANCH   1  17
TORSDOF 4