REMARK  Name = BDB002122
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.001   0.954  -0.651  0.00  0.00    +0.122 C 
ATOM      2  C   LIG    1       -0.095   2.448  -0.596  0.00  0.00    +0.212 C 
ATOM      3  O   LIG    1       -1.128   3.005  -0.232  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        1.075   3.241  -0.975  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        2.155   2.619  -1.575  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        3.264   3.378  -1.971  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        3.284   4.757  -1.753  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        2.195   5.381  -1.147  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        2.130   1.170  -1.822  0.00  0.00    +0.213 C 
ATOM     10  O   LIG    1        2.964   0.697  -2.588  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1        1.087   4.626  -0.761  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        1.093   0.309  -1.130  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1  16
ATOM     13  C   LIG    1       -3.554  -1.133   0.599  0.00  0.00    -0.045 A 
ATOM     14  C   LIG    1       -2.953  -1.420  -0.625  0.00  0.00    +0.021 A 
ATOM     15  C   LIG    1       -1.786  -0.759  -0.998  0.00  0.00    +0.091 A 
ATOM     16  N   LIG    1       -1.226   0.171  -0.190  0.00  0.00    -0.318 N 
ATOM     17  C   LIG    1       -1.797   0.466   1.000  0.00  0.00    +0.091 A 
ATOM     18  C   LIG    1       -2.962  -0.171   1.415  0.00  0.00    +0.021 A 
BRANCH  13  20
ATOM     19  C   LIG    1       -6.061  -1.109   0.568  0.00  0.00    +0.009 C 
ATOM     20  C   LIG    1       -4.811  -1.844   1.028  0.00  0.00    +0.032 C 
ENDBRANCH  13  20
ENDBRANCH   1  16
BRANCH  12  21
ATOM     21  N   LIG    1        1.524  -0.990  -1.107  0.00  0.00    -0.091 NA
BRANCH  21  22
ATOM     22  S   LIG    1        1.068  -1.843   0.155  0.00  0.00    +0.098 S 
ATOM     23  O   LIG    1        0.939  -1.089   1.400  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1        0.022  -2.820  -0.116  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  C   LIG    1        2.499  -2.887   0.482  0.00  0.00    +0.148 A 
ATOM     26  S   LIG    1        2.359  -3.963   1.808  0.00  0.00    -0.077 S 
ATOM     27  C   LIG    1        3.936  -4.579   1.554  0.00  0.00    +0.047 A 
ATOM     28  C   LIG    1        4.560  -3.980   0.483  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1        3.730  -3.002  -0.137  0.00  0.00    +0.037 A 
ENDBRANCH  22  25
ENDBRANCH  21  22
ENDBRANCH  12  21
TORSDOF 5