REMARK  Name = BDB044074
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.326  -3.161  -1.846  0.00  0.00    +0.064 C 
ATOM      2  C   LIG    1        0.449  -2.104  -1.280  0.00  0.00    +0.022 A 
ATOM      3  C   LIG    1        0.705  -0.794  -0.917  0.00  0.00    +0.012 A 
ATOM      4  C   LIG    1       -0.512  -0.235  -0.416  0.00  0.00    +0.015 A 
ATOM      5  C   LIG    1       -1.481  -1.230  -0.462  0.00  0.00    +0.055 A 
ATOM      6  N   LIG    1       -0.871  -2.350  -0.989  0.00  0.00    -0.357 N 
ATOM      7  H   LIG    1       -1.345  -3.229  -1.141  0.00  0.00    +0.166 HD
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        2.003  -0.161  -1.052  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1        2.832   0.141   0.035  0.00  0.00    +0.089 A 
ATOM     10  C   LIG    1        4.005   0.841  -0.227  0.00  0.00    +0.146 A 
ATOM     11  N   LIG    1        4.855   1.212   0.809  0.00  0.00    -0.320 N 
ATOM     12  H   LIG    1        5.687   1.727   0.552  0.00  0.00    +0.169 HD
ATOM     13  C   LIG    1        4.596   0.945   2.112  0.00  0.00    +0.159 A 
ATOM     14  N   LIG    1        3.453   0.256   2.382  0.00  0.00    -0.302 N 
ATOM     15  H   LIG    1        3.269  -0.005   3.341  0.00  0.00    +0.171 HD
ATOM     16  S   LIG    1        5.626   1.429   3.324  0.00  0.00    -0.013 S 
ATOM     17  N   LIG    1        4.409   1.219  -1.460  0.00  0.00    -0.237 NA
ATOM     18  C   LIG    1        3.601   0.898  -2.490  0.00  0.00    +0.114 A 
ATOM     19  C   LIG    1        2.575  -0.245   1.445  0.00  0.00    +0.262 A 
ATOM     20  O   LIG    1        1.680  -1.002   1.799  0.00  0.00    -0.267 OA
ATOM     21  C   LIG    1        2.404   0.223  -2.338  0.00  0.00    +0.029 A 
ENDBRANCH   3   8
BRANCH   4  22
ATOM     22  C   LIG    1       -0.734   1.103   0.109  0.00  0.00    -0.015 A 
ATOM     23  C   LIG    1       -0.599   2.217  -0.726  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1       -0.787   3.503  -0.216  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -1.107   3.681   1.129  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -1.238   2.574   1.968  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -1.050   1.288   1.460  0.00  0.00    +0.008 A 
ENDBRANCH   4  22
BRANCH   5  28
ATOM     28  C   LIG    1       -2.895  -1.245  -0.083  0.00  0.00    -0.001 A 
ATOM     29  C   LIG    1       -3.773  -0.266  -0.564  0.00  0.00    +0.010 A 
ATOM     30  C   LIG    1       -5.123  -0.287  -0.206  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -5.607  -1.287   0.635  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -4.742  -2.265   1.122  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -3.392  -2.244   0.764  0.00  0.00    +0.010 A 
ENDBRANCH   5  28
TORSDOF 3