REMARK  Name = BDB036897
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.358   0.403   1.320  0.00  0.00    -0.178 NA
ATOM      2  H   LIG    1       -0.759   0.822   2.165  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   1   9
ATOM      3  O   LIG    1       -5.123   0.059  -1.273  0.00  0.00    -0.275 OA
ATOM      4  C   LIG    1       -3.967  -0.046  -0.876  0.00  0.00    +0.219 C 
ATOM      5  N   LIG    1       -3.656  -0.842   0.197  0.00  0.00    -0.255 N 
ATOM      6  H   LIG    1       -4.468  -1.212   0.676  0.00  0.00    +0.158 HD
ATOM      7  C   LIG    1       -2.565  -0.644   1.008  0.00  0.00    +0.238 C 
ATOM      8  O   LIG    1       -2.622  -0.874   2.213  0.00  0.00    -0.274 OA
ATOM      9  C   LIG    1       -1.336  -0.057   0.317  0.00  0.00    +0.163 C 
ATOM     10  C   LIG    1       -1.785   1.134  -0.522  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.813   0.669  -1.544  0.00  0.00    +0.098 C 
ENDBRANCH   1   9
BRANCH   1  12
ATOM     12  S   LIG    1        0.842  -0.697   1.767  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1        0.378  -2.031   1.461  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        1.292  -0.309   3.084  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  C   LIG    1        2.131  -0.272   0.626  0.00  0.00    +0.108 A 
ATOM     16  C   LIG    1        2.774   0.960   0.762  0.00  0.00    +0.066 A 
ATOM     17  C   LIG    1        3.783   1.288  -0.132  0.00  0.00    +0.125 A 
ATOM     18  F   LIG    1        4.403   2.470  -0.020  0.00  0.00    -0.205 F 
ATOM     19  C   LIG    1        4.160   0.412  -1.147  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1        3.520  -0.822  -1.271  0.00  0.00    +0.005 A 
ATOM     21  C   LIG    1        2.502  -1.170  -0.382  0.00  0.00    +0.029 A 
ENDBRANCH  12  15
ENDBRANCH   1  12
TORSDOF 3