REMARK  Name = BDB046812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.195  -0.968   3.055  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -0.170  -1.984   3.132  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -1.014  -0.395   2.042  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -1.175  -1.079   0.833  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -1.916  -0.450  -0.146  0.00  0.00    +0.071 A 
ATOM      6  N   LIG    1       -2.230  -0.865  -1.447  0.00  0.00    -0.295 N 
ATOM      7  C   LIG    1       -3.005   0.135  -2.075  0.00  0.00    +0.330 A 
ATOM      8  N   LIG    1       -3.161   1.165  -1.122  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1       -3.875   2.392  -1.329  0.00  0.00    +0.154 C 
ATOM     10  O   LIG    1       -3.445   0.115  -3.214  0.00  0.00    -0.246 OA
ATOM     11  C   LIG    1       -1.803  -2.091  -2.054  0.00  0.00    +0.154 C 
ATOM     12  C   LIG    1       -2.490   0.808   0.053  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -2.345   1.494   1.240  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1       -1.589   0.877   2.243  0.00  0.00    +0.026 A 
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1        1.328  -0.285   3.349  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        1.166   1.101   3.732  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.033  -1.224   4.196  0.00  0.00    -0.150 OA
BRANCH  15  21
ATOM     18  C   LIG    1        3.266  -0.417  -0.790  0.00  0.00    +0.120 A 
ATOM     19  C   LIG    1        3.328  -1.529   0.058  0.00  0.00    +0.047 A 
ATOM     20  C   LIG    1        2.749  -1.492   1.327  0.00  0.00    +0.032 A 
ATOM     21  C   LIG    1        2.094  -0.331   1.744  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1        2.049   0.795   0.918  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1        2.630   0.747  -0.353  0.00  0.00    +0.047 A 
BRANCH  18  25
ATOM     24  C   LIG    1        3.828   0.499  -2.912  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        3.865  -0.598  -2.006  0.00  0.00    -0.495 OA
ENDBRANCH  18  25
ENDBRANCH  15  21
ENDBRANCH   1  15
TORSDOF 4