REMARK  Name = BDB031648
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.486  -0.981  -0.313  0.00  0.00    -0.214 N 
ATOM      2  H   LIG    1        0.747  -1.883  -0.717  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1  10
ATOM      3  C   LIG    1       -5.104   0.061  -1.390  0.00  0.00    +0.044 C 
ATOM      4  C   LIG    1       -3.657  -0.188  -1.057  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1       -3.023   0.341   0.100  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1       -1.670   0.056   0.319  0.00  0.00    +0.071 A 
ATOM      7  N   LIG    1       -1.298   0.687   1.486  0.00  0.00    -0.358 N 
ATOM      8  H   LIG    1       -0.358   0.657   1.870  0.00  0.00    +0.165 HD
ATOM      9  C   LIG    1       -2.361   1.356   2.026  0.00  0.00    +0.102 A 
ATOM     10  C   LIG    1       -0.912  -0.741  -0.545  0.00  0.00    +0.072 A 
ATOM     11  C   LIG    1       -1.534  -1.230  -1.694  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1       -3.443   1.164   1.193  0.00  0.00    +0.077 A 
ATOM     13  C   LIG    1       -2.879  -0.965  -1.941  0.00  0.00    +0.006 A 
BRANCH  12  14
ATOM     14  C   LIG    1       -4.741   1.717   1.423  0.00  0.00    +0.101 C 
ATOM     15  N   LIG    1       -5.799   2.159   1.609  0.00  0.00    -0.191 NA
ENDBRANCH  12  14
ENDBRANCH   1  10
BRANCH   1  16
ATOM     16  S   LIG    1        1.503   0.197  -1.005  0.00  0.00    +0.075 S 
ATOM     17  O   LIG    1        1.607  -0.125  -2.413  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1        1.142   1.521  -0.557  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1        3.060  -0.210  -0.260  0.00  0.00    +0.139 A 
ATOM     20  C   LIG    1        3.439   0.285   0.988  0.00  0.00    +0.153 A 
ATOM     21  C   LIG    1        4.712   0.016   1.515  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1        5.611  -0.755   0.779  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        5.243  -1.251  -0.473  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        3.976  -0.975  -0.996  0.00  0.00    +0.031 A 
BRANCH  20  25
ATOM     25  N   LIG    1        2.538   1.057   1.820  0.00  0.00    +0.058 N 
ATOM     26  O   LIG    1        1.502   0.495   2.200  0.00  0.00    -0.126 OA
ATOM     27  O   LIG    1        2.908   2.190   2.151  0.00  0.00    -0.126 OA
ENDBRANCH  20  25
ENDBRANCH  16  19
ENDBRANCH   1  16
TORSDOF 5