REMARK  Name = BDB039848
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.747  -0.932   1.862  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.486  -0.254   2.567  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.895  -1.277   0.807  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.248  -2.018  -0.097  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.408  -0.646   0.889  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.251  -0.793  -0.184  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.403  -0.129   0.098  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.327   0.451   1.351  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.431   1.180   1.806  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.560   1.281   0.969  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.643   0.676  -0.305  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.512  -0.038  -0.747  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.044   0.116   1.858  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.785   0.822  -1.108  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.062   1.118  -0.458  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.878   0.071  -2.360  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.240  -1.601   2.123  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1       -3.127  -3.041   2.104  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.751  -0.918   3.294  0.00  0.00    -0.150 OA
BRANCH  17  23
ATOM     20  C   LIG    1       -5.771  -0.184  -1.290  0.00  0.00    +0.214 A 
ATOM     21  N   LIG    1       -5.658   0.597  -0.191  0.00  0.00    -0.219 NA
ATOM     22  C   LIG    1       -4.880   0.127   0.814  0.00  0.00    +0.143 A 
ATOM     23  C   LIG    1       -4.197  -1.075   0.748  0.00  0.00    +0.127 A 
ATOM     24  C   LIG    1       -4.344  -1.873  -0.384  0.00  0.00    +0.035 A 
ATOM     25  C   LIG    1       -5.142  -1.414  -1.428  0.00  0.00    +0.069 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -7.175   1.486  -2.135  0.00  0.00    +0.279 C 
ATOM     27  O   LIG    1       -6.548   0.226  -2.354  0.00  0.00    -0.480 OA
ENDBRANCH  20  27
ENDBRANCH  17  23
ENDBRANCH   1  17
TORSDOF 5