REMARK  Name = BDB045563
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.114   1.265  -0.618  0.00  0.00    +0.050 A 
ATOM      2  C   LIG    1       -1.206   1.177  -1.697  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1       -1.090   2.223  -2.635  0.00  0.00    +0.015 A 
ATOM      4  C   LIG    1       -1.861   3.374  -2.511  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1       -2.761   3.481  -1.460  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -2.885   2.441  -0.531  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1  13
ATOM      7  O   LIG    1       -2.603  -1.868   3.831  0.00  0.00    -0.275 OA
ATOM      8  C   LIG    1       -2.450  -1.273   2.767  0.00  0.00    +0.222 C 
ATOM      9  N   LIG    1       -3.508  -0.980   1.953  0.00  0.00    -0.240 N 
ATOM     10  H   LIG    1       -4.418  -1.214   2.322  0.00  0.00    +0.159 HD
ATOM     11  C   LIG    1       -3.515  -0.034   0.956  0.00  0.00    +0.313 C 
ATOM     12  O   LIG    1       -4.591   0.459   0.625  0.00  0.00    -0.252 OA
ATOM     13  N   LIG    1       -2.260   0.281   0.424  0.00  0.00    -0.254 N 
ATOM     14  C   LIG    1       -1.131  -0.547   0.829  0.00  0.00    +0.124 C 
ATOM     15  C   LIG    1       -1.121  -0.732   2.333  0.00  0.00    +0.115 C 
ENDBRANCH   1  13
BRANCH   2  16
ATOM     16  C   LIG    1       -0.415  -0.040  -1.999  0.00  0.00    +0.246 C 
ATOM     17  N   LIG    1        0.944   0.166  -2.102  0.00  0.00    -0.311 N 
ATOM     18  H   LIG    1        1.312   1.107  -2.011  0.00  0.00    +0.149 HD
ATOM     19  O   LIG    1       -0.956  -1.130  -2.120  0.00  0.00    -0.270 OA
BRANCH  17  20
ATOM     20  C   LIG    1        1.868  -0.920  -2.364  0.00  0.00    +0.109 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.219  -0.723  -1.670  0.00  0.00    +0.055 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.107  -0.698  -0.159  0.00  0.00    -0.027 A 
ATOM     23  C   LIG    1        2.979   0.492   0.581  0.00  0.00    +0.046 A 
ATOM     24 CL   LIG    1        2.946   2.045  -0.179  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1        2.854   0.458   1.972  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        2.850  -0.765   2.636  0.00  0.00    +0.042 A 
ATOM     27 CL   LIG    1        2.681  -0.806   4.346  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1        2.968  -1.955   1.924  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        3.094  -1.922   0.534  0.00  0.00    +0.006 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   2  16
TORSDOF 5