REMARK  Name = BDB034840
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.151   2.369   0.266  0.00  0.00    -0.155 NA
ATOM      2  C   LIG    1       -0.122   2.443   0.170  0.00  0.00    +0.150 C 
ATOM      3  N   LIG    1       -1.210   1.625   0.393  0.00  0.00    -0.307 N 
ATOM      4  C   LIG    1       -2.521   2.267   0.254  0.00  0.00    +0.118 C 
ATOM      5  C   LIG    1       -2.319   3.772   0.343  0.00  0.00    +0.096 C 
ATOM      6  S   LIG    1       -0.695   4.032  -0.402  0.00  0.00    -0.091 S 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1        1.528   0.815   1.908  0.00  0.00    -0.268 OA
ATOM      8  C   LIG    1        1.728   1.248   0.778  0.00  0.00    +0.271 C 
BRANCH   8   9
ATOM      9  C   LIG    1        2.644   0.608  -0.165  0.00  0.00    +0.065 A 
ATOM     10  C   LIG    1        3.392  -0.599   0.039  0.00  0.00    +0.031 A 
ATOM     11  C   LIG    1        4.117  -0.837  -1.124  0.00  0.00    +0.139 A 
ATOM     12  N   LIG    1        4.951  -1.861  -1.379  0.00  0.00    -0.237 NA
ATOM     13  C   LIG    1        5.056  -2.724  -0.343  0.00  0.00    +0.113 A 
ATOM     14  C   LIG    1        4.396  -2.613   0.874  0.00  0.00    +0.020 A 
ATOM     15  N   LIG    1        3.845   0.169  -2.006  0.00  0.00    -0.345 N 
ATOM     16  H   LIG    1        4.256   0.231  -2.926  0.00  0.00    +0.167 HD
ATOM     17  C   LIG    1        3.541  -1.530   1.082  0.00  0.00    +0.014 A 
ATOM     18  C   LIG    1        2.955   1.047  -1.448  0.00  0.00    +0.098 A 
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   3  19
ATOM     19  C   LIG    1       -1.160   0.232   0.818  0.00  0.00    +0.142 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.284  -0.606   0.244  0.00  0.00    -0.030 A 
ATOM     21  C   LIG    1       -3.312  -1.090   1.067  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1       -4.346  -1.857   0.529  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -4.363  -2.150  -0.834  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -3.346  -1.677  -1.661  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -2.311  -0.910  -1.126  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   3  19
TORSDOF 4