REMARK  Name = BDB039738
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.378  -1.428   1.191  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.412  -2.133   0.277  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.322  -1.979  -0.721  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.102  -1.359   2.380  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.042   2.052  -0.024  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        4.068   1.680   0.911  0.00  0.00    +0.069 A 
ATOM      7  C   LIG    1        3.167   0.689   0.528  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.151   0.090  -0.722  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.084  -0.847  -0.688  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.505  -0.761   0.569  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.092   0.508  -1.676  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        2.178   0.178   1.308  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.014   1.504  -1.314  0.00  0.00    +0.023 A 
BRANCH   5  14
ATOM     14  N   LIG    1        5.900   3.125   0.257  0.00  0.00    -0.358 N 
ATOM     15  H   LIG    1        6.754   3.127  -0.294  0.00  0.00    +0.142 HD
ATOM     16  H   LIG    1        6.083   3.256   1.247  0.00  0.00    +0.142 HD
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.819  -2.909   0.675  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -1.497  -3.918   1.662  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.437  -3.296  -0.576  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.869  -1.679   1.422  0.00  0.00    +0.116 A 
ATOM     21  C   LIG    1       -3.079  -0.409   0.845  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -3.941   0.479   1.522  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -4.564   0.124   2.721  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -4.337  -1.129   3.277  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -3.493  -2.030   2.632  0.00  0.00    +0.029 A 
BRANCH  21  26
ATOM     26  C   LIG    1       -2.444   0.064  -0.395  0.00  0.00    -0.016 A 
ATOM     27  C   LIG    1       -1.441   1.048  -0.346  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -0.810   1.491  -1.510  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -1.183   0.966  -2.745  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -2.192   0.009  -2.815  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -2.823  -0.433  -1.650  0.00  0.00    +0.008 A 
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5