REMARK  Name = BDB031658
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.633   0.801   1.709  0.00  0.00    +0.072 A 
ATOM      2  C   LIG    1        1.042  -0.285   0.927  0.00  0.00    +0.071 A 
ATOM      3  C   LIG    1        2.211  -0.266   0.157  0.00  0.00    +0.022 A 
ATOM      4  C   LIG    1        2.282  -1.537  -0.497  0.00  0.00    +0.077 A 
ATOM      5  C   LIG    1        1.188  -2.281  -0.111  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1        3.020   0.902   0.166  0.00  0.00    -0.040 A 
ATOM      7  C   LIG    1        4.293   1.031  -0.629  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1        2.597   1.995   0.953  0.00  0.00    +0.006 A 
ATOM      9  N   LIG    1        0.454  -1.520   0.755  0.00  0.00    -0.358 N 
ATOM     10  H   LIG    1       -0.410  -1.802   1.200  0.00  0.00    +0.165 HD
ATOM     11  C   LIG    1        1.427   1.945   1.706  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   1  12
ATOM     12  N   LIG    1       -0.585   0.764   2.444  0.00  0.00    -0.214 N 
ATOM     13  H   LIG    1       -0.534   1.078   3.414  0.00  0.00    +0.174 HD
BRANCH  12  14
ATOM     14  S   LIG    1       -1.963   1.447   1.719  0.00  0.00    +0.073 S 
ATOM     15  O   LIG    1       -2.937   1.558   2.786  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1       -1.583   2.614   0.958  0.00  0.00    -0.150 OA
BRANCH  14  19
ATOM     17  C   LIG    1       -1.572   1.208  -1.493  0.00  0.00    +0.046 C 
ATOM     18  C   LIG    1       -2.278   0.112  -0.745  0.00  0.00    -0.024 A 
ATOM     19  C   LIG    1       -2.510   0.129   0.644  0.00  0.00    +0.111 A 
ATOM     20  C   LIG    1       -3.209  -0.926   1.261  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1       -3.661  -2.009   0.510  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -3.427  -2.042  -0.860  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -2.748  -0.991  -1.480  0.00  0.00    +0.005 A 
ENDBRANCH  14  19
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH   4  24
ATOM     24  C   LIG    1        3.287  -2.000  -1.403  0.00  0.00    +0.101 C 
ATOM     25  N   LIG    1        4.102  -2.377  -2.139  0.00  0.00    -0.191 NA
ENDBRANCH   4  24
TORSDOF 4