REMARK  Name = BDB046039
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.448   1.577  -2.945  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.866   2.310  -2.053  0.00  0.00    +0.215 C 
ATOM      3  N   LIG    1       -1.068   2.823  -1.057  0.00  0.00    -0.308 N 
ATOM      4  H   LIG    1       -1.529   3.120  -0.203  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.319   2.412  -0.918  0.00  0.00    +0.184 C 
BRANCH   5   6
ATOM      6  C   LIG    1        0.434   1.338   0.160  0.00  0.00    +0.180 C 
ATOM      7  O   LIG    1       -0.445   1.176   1.009  0.00  0.00    -0.290 OA
BRANCH   6   8
ATOM      8  C   LIG    1        1.669   0.499   0.215  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        1.713  -0.560   1.128  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        2.846  -1.377   1.214  0.00  0.00    +0.011 A 
ATOM     11  C   LIG    1        3.974  -1.159   0.404  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        3.912  -0.088  -0.506  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1        2.779   0.734  -0.600  0.00  0.00    +0.012 A 
BRANCH  11  14
ATOM     14  C   LIG    1        5.159  -2.033   0.512  0.00  0.00    +0.093 A 
ATOM     15  N   LIG    1        4.923  -3.319   0.867  0.00  0.00    -0.149 NA
ATOM     16  N   LIG    1        5.955  -4.214   0.996  0.00  0.00    -0.157 NA
ATOM     17  C   LIG    1        7.215  -3.805   0.770  0.00  0.00    +0.135 A 
ATOM     18  C   LIG    1        7.512  -2.507   0.412  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1        6.462  -1.603   0.281  0.00  0.00    +0.032 A 
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   5   6
ENDBRANCH   3   5
BRANCH   2  20
ATOM     20  C   LIG    1       -3.313   2.728  -1.968  0.00  0.00    +0.117 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.208   1.582  -1.499  0.00  0.00    +0.136 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -4.011   1.203  -0.090  0.00  0.00    -0.297 N 
ATOM     23  C   LIG    1       -4.497   2.108   0.852  0.00  0.00    +0.330 A 
ATOM     24  O   LIG    1       -5.024   3.183   0.566  0.00  0.00    -0.246 OA
ATOM     25  N   LIG    1       -4.345   1.762   2.157  0.00  0.00    -0.275 N 
ATOM     26  H   LIG    1       -4.662   2.427   2.844  0.00  0.00    +0.173 HD
ATOM     27  C   LIG    1       -3.729   0.645   2.619  0.00  0.00    +0.258 A 
ATOM     28  O   LIG    1       -3.570   0.455   3.821  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -3.275  -0.328   1.596  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -2.699  -1.581   2.191  0.00  0.00    +0.111 C 
ATOM     31  S   LIG    1       -2.620  -2.971   1.034  0.00  0.00    -0.155 S 
ATOM     32  C   LIG    1       -1.950  -2.055  -0.367  0.00  0.00    +0.075 C 
ATOM     33  C   LIG    1       -2.913  -0.952  -0.798  0.00  0.00    +0.064 C 
ATOM     34  C   LIG    1       -3.410  -0.010   0.289  0.00  0.00    +0.033 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7