REMARK  Name = BDB001689
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.381  -2.304  -0.726  0.00  0.00    -0.273 OA
ATOM      2  C   LIG    1        2.470  -1.668  -0.184  0.00  0.00    +0.239 C 
ATOM      3  N   LIG    1        1.460  -2.399   0.377  0.00  0.00    -0.284 N 
ATOM      4  H   LIG    1        1.714  -3.382   0.388  0.00  0.00    +0.155 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.213  -2.078   0.938  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -0.436  -0.853   0.815  0.00  0.00    +0.051 A 
ATOM      7  C   LIG    1       -1.692  -0.666   1.409  0.00  0.00    +0.107 A 
ATOM      8  C   LIG    1       -2.317  -1.685   2.129  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1       -1.682  -2.916   2.238  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -0.433  -3.111   1.640  0.00  0.00    +0.023 A 
BRANCH   7  11
ATOM     11  S   LIG    1       -2.528   0.894   1.236  0.00  0.00    +0.061 S 
ATOM     12  O   LIG    1       -2.795   1.373   2.575  0.00  0.00    -0.153 OA
ATOM     13  O   LIG    1       -1.799   1.696   0.275  0.00  0.00    -0.153 OA
BRANCH  11  14
ATOM     14  N   LIG    1       -4.015   0.448   0.498  0.00  0.00    -0.177 NA
ATOM     15  C   LIG    1       -5.050   1.513   0.611  0.00  0.00    +0.109 C 
ATOM     16  C   LIG    1       -6.457   0.964   0.375  0.00  0.00    +0.017 C 
ATOM     17  C   LIG    1       -6.755   0.692  -1.096  0.00  0.00    +0.001 C 
ATOM     18  C   LIG    1       -6.281  -0.664  -1.613  0.00  0.00    +0.001 C 
ATOM     19  C   LIG    1       -4.935  -1.174  -1.103  0.00  0.00    +0.017 C 
ATOM     20  C   LIG    1       -3.882  -0.094  -0.885  0.00  0.00    +0.109 C 
ENDBRANCH  11  14
ENDBRANCH   7  11
ENDBRANCH   3   5
BRANCH   2  21
ATOM     21  C   LIG    1        2.460  -0.142  -0.163  0.00  0.00    +0.241 C 
BRANCH  21  22
ATOM     22  N   LIG    1        3.796   0.399  -0.391  0.00  0.00    -0.240 N 
ATOM     23  C   LIG    1        4.681   0.600   0.652  0.00  0.00    +0.274 A 
ATOM     24  O   LIG    1        4.400   0.377   1.827  0.00  0.00    -0.266 OA
ATOM     25  C   LIG    1        6.015   1.125   0.295  0.00  0.00    +0.053 A 
ATOM     26  C   LIG    1        6.366   1.310  -1.040  0.00  0.00    +0.053 A 
ATOM     27  C   LIG    1        7.638   1.800  -1.370  0.00  0.00    +0.014 A 
ATOM     28  C   LIG    1        8.551   2.108  -0.360  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        8.200   1.925   0.977  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        5.413   0.972  -2.112  0.00  0.00    +0.271 A 
ATOM     31  O   LIG    1        5.736   1.020  -3.294  0.00  0.00    -0.266 OA
ATOM     32  C   LIG    1        6.936   1.432   1.307  0.00  0.00    +0.014 A 
ATOM     33  N   LIG    1        4.147   0.604  -1.728  0.00  0.00    -0.260 N 
ATOM     34  H   LIG    1        3.574   0.187  -2.455  0.00  0.00    +0.190 HD
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 5