REMARK  Name = BDB022050
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.691   1.137   0.330  0.00  0.00    +0.191 C 
ATOM      2  O   LIG    1       -4.951   0.602  -0.092  0.00  0.00    -0.485 OA
ATOM      3  C   LIG    1       -4.894  -0.693  -0.548  0.00  0.00    +0.142 A 
ATOM      4  C   LIG    1       -3.813  -1.569  -0.331  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1       -3.868  -2.841  -0.918  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1       -4.988  -3.248  -1.651  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -6.066  -2.385  -1.820  0.00  0.00    +0.004 A 
ATOM      8  N   LIG    1       -2.678  -1.128   0.425  0.00  0.00    -0.248 N 
ATOM      9  C   LIG    1       -1.737  -2.017   0.947  0.00  0.00    +0.309 C 
ATOM     10  N   LIG    1       -0.450  -1.496   1.114  0.00  0.00    -0.285 N 
ATOM     11  C   LIG    1        0.107  -0.482   0.215  0.00  0.00    +0.110 C 
ATOM     12  C   LIG    1        1.475  -0.904  -0.319  0.00  0.00    +0.032 C 
ATOM     13  C   LIG    1        2.484  -1.132   0.824  0.00  0.00    +0.078 C 
ATOM     14  C   LIG    1        1.794  -1.550   2.135  0.00  0.00    +0.032 C 
ATOM     15  C   LIG    1        0.503  -2.309   1.862  0.00  0.00    +0.110 C 
ATOM     16  O   LIG    1       -1.990  -3.179   1.264  0.00  0.00    -0.252 OA
ATOM     17  C   LIG    1       -6.018  -1.107  -1.270  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1       -2.907   0.120   1.155  0.00  0.00    +0.159 C 
ENDROOT
BRANCH  13  19
ATOM     19  C   LIG    1        3.349   0.120   1.010  0.00  0.00    +0.220 C 
ATOM     20  N   LIG    1        4.280   0.266  -0.008  0.00  0.00    -0.285 N 
ATOM     21  H   LIG    1        4.309  -0.467  -0.707  0.00  0.00    +0.155 HD
ATOM     22  O   LIG    1        3.178   0.893   1.944  0.00  0.00    -0.275 OA
BRANCH  20  23
ATOM     23  C   LIG    1        5.215   1.310  -0.177  0.00  0.00    +0.035 A 
ATOM     24  C   LIG    1        5.334   2.403   0.684  0.00  0.00    +0.043 A 
ATOM     25  C   LIG    1        6.290   3.391   0.432  0.00  0.00    +0.043 A 
ATOM     26 CL   LIG    1        6.430   4.737   1.497  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        7.133   3.302  -0.673  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        7.021   2.216  -1.536  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1        6.066   1.226  -1.288  0.00  0.00    +0.023 A 
ENDBRANCH  20  23
ENDBRANCH  13  19
BRANCH   1  31
ATOM     30  C   LIG    1       -3.656   2.790  -1.599  0.00  0.00    +0.007 C 
ATOM     31  C   LIG    1       -2.896   1.694  -0.864  0.00  0.00    +0.043 C 
ENDBRANCH   1  31
TORSDOF 3