REMARK  Name = BDB039904
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.138  -2.092   2.309  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.578  -2.652   1.674  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.034  -0.695   2.245  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.924   0.049   2.630  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.213  -0.247   1.653  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.341   1.089   1.366  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.569   1.279   0.817  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.255   0.078   0.744  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        3.550   0.081   0.202  0.00  0.00    +0.032 A 
ATOM     10  C   LIG    1        4.109   1.300  -0.247  0.00  0.00    +0.073 A 
ATOM     11  C   LIG    1        3.387   2.514  -0.158  0.00  0.00    +0.050 A 
ATOM     12  C   LIG    1        2.085   2.497   0.386  0.00  0.00    +0.071 A 
ATOM     13  C   LIG    1        1.380  -0.900   1.286  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        3.848   3.780  -0.572  0.00  0.00    -0.335 N 
ATOM     15  C   LIG    1        4.988   4.300   0.187  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        3.947   3.939  -2.024  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
BRANCH  10  17
ATOM     17  C   LIG    1        5.433   1.236  -0.798  0.00  0.00    +0.101 C 
ATOM     18  N   LIG    1        6.502   1.157  -1.244  0.00  0.00    -0.191 NA
ENDBRANCH  10  17
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.574  -2.873   2.619  0.00  0.00    +0.077 S 
ATOM     20  O   LIG    1       -2.966  -2.554   3.976  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.376  -4.255   2.229  0.00  0.00    -0.150 OA
BRANCH  19  31
ATOM     22  C   LIG    1       -0.503  -2.457  -2.094  0.00  0.00    +0.065 C 
ATOM     23  C   LIG    1       -1.875  -2.086  -1.617  0.00  0.00    +0.039 A 
ATOM     24  N   LIG    1       -2.157  -2.294  -0.309  0.00  0.00    -0.250 NA
ATOM     25  C   LIG    1       -3.392  -1.988   0.170  0.00  0.00    +0.098 A 
ATOM     26  C   LIG    1       -4.378  -1.437  -0.677  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -5.652  -1.099  -0.184  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1       -5.971  -1.294   1.156  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1       -5.019  -1.835   2.008  0.00  0.00    +0.031 A 
ATOM     30  C   LIG    1       -4.059  -1.227  -2.023  0.00  0.00    +0.012 A 
ATOM     31  C   LIG    1       -3.754  -2.177   1.506  0.00  0.00    +0.134 A 
ATOM     32  C   LIG    1       -2.799  -1.558  -2.503  0.00  0.00    +0.023 A 
ENDBRANCH  19  31
ENDBRANCH   1  19
TORSDOF 5