REMARK  Name = BDB060997
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.358  -0.394   1.476  0.00  0.00    +0.113 A 
ATOM      2  C   LIG    1        1.435   0.189   0.743  0.00  0.00    +0.010 A 
ATOM      3  C   LIG    1        2.516  -0.657   0.353  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1        3.615  -0.109  -0.369  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1        3.591   1.227  -0.779  0.00  0.00    +0.023 A 
ATOM      6  C   LIG    1        2.556   2.062  -0.395  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        2.463  -2.026   0.708  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        1.408  -2.566   1.439  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        1.505   1.553   0.363  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        0.359  -1.752   1.829  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1       -1.066   0.553   1.990  0.00  0.00    +0.059 S 
ATOM     12  O   LIG    1       -2.044  -0.341   2.571  0.00  0.00    -0.153 OA
ATOM     13  O   LIG    1       -0.582   1.698   2.729  0.00  0.00    -0.153 OA
BRANCH  11  14
ATOM     14  N   LIG    1       -1.699   1.158   0.560  0.00  0.00    -0.185 NA
ATOM     15  H   LIG    1       -1.797   2.173   0.597  0.00  0.00    +0.149 HD
BRANCH  14  17
ATOM     16  C   LIG    1       -2.571   1.189  -1.690  0.00  0.00    +0.029 C 
ATOM     17  C   LIG    1       -2.610   0.431  -0.349  0.00  0.00    +0.032 C 
ATOM     18  C   LIG    1       -4.037   0.484   0.206  0.00  0.00    +0.029 C 
ATOM     19  C   LIG    1       -2.176  -1.013  -0.603  0.00  0.00    +0.029 C 
ENDBRANCH  14  17
ENDBRANCH  11  14
ENDBRANCH   1  11
BRANCH   4  20
ATOM     20  N   LIG    1        4.663  -0.903  -0.895  0.00  0.00    -0.357 N 
ATOM     21  H   LIG    1        4.884  -1.703  -0.312  0.00  0.00    +0.142 HD
ATOM     22  H   LIG    1        4.428  -1.214  -1.835  0.00  0.00    +0.142 HD
ENDBRANCH   4  20
TORSDOF 4