REMARK  Name = BDB052254
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.614   0.184   0.772  0.00  0.00    +0.064 A 
ATOM      2  C   LIG    1        4.311  -0.231   0.433  0.00  0.00    +0.102 A 
ATOM      3  C   LIG    1        4.127  -1.490  -0.128  0.00  0.00    +0.067 A 
ATOM      4  N   LIG    1        2.775  -1.575  -0.341  0.00  0.00    -0.338 N 
ATOM      5  H   LIG    1        2.296  -2.353  -0.768  0.00  0.00    +0.167 HD
ATOM      6  C   LIG    1        2.179  -0.411   0.090  0.00  0.00    +0.142 A 
ATOM      7  C   LIG    1        5.172  -2.383  -0.380  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        6.460  -1.960  -0.035  0.00  0.00    +0.003 A 
ATOM      9  N   LIG    1        3.096   0.415   0.557  0.00  0.00    -0.227 NA
ATOM     10  C   LIG    1        6.681  -0.702   0.530  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        0.740  -0.161   0.013  0.00  0.00    +0.052 A 
ATOM     12  C   LIG    1        0.251   1.126  -0.233  0.00  0.00    +0.134 A 
ATOM     13  F   LIG    1        1.091   2.155  -0.426  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1       -1.119   1.382  -0.309  0.00  0.00    +0.044 A 
ATOM     15  C   LIG    1       -2.051   0.351  -0.128  0.00  0.00    -0.028 A 
ATOM     16  C   LIG    1       -1.566  -0.943   0.119  0.00  0.00    +0.006 A 
ATOM     17  C   LIG    1       -0.190  -1.196   0.191  0.00  0.00    +0.015 A 
BRANCH  15  18
ATOM     18  C   LIG    1       -3.538   0.654  -0.221  0.00  0.00    +0.084 C 
ATOM     19  N   LIG    1       -4.111   0.031  -1.423  0.00  0.00    -0.309 NA
ATOM     20  H   LIG    1       -4.026  -0.981  -1.345  0.00  0.00    +0.123 HD
ATOM     21  C   LIG    1       -5.525   0.378  -1.577  0.00  0.00    +0.081 C 
ATOM     22  C   LIG    1       -6.353  -0.048  -0.366  0.00  0.00    +0.015 C 
ATOM     23  C   LIG    1       -5.789   0.541   0.923  0.00  0.00    +0.003 C 
ATOM     24  C   LIG    1       -4.300   0.229   1.049  0.00  0.00    +0.023 C 
ENDBRANCH  15  18
ENDBRANCH   6  11
BRANCH   1  28
ATOM     25  N   LIG    1        4.827   2.350   1.553  0.00  0.00    -0.325 N 
ATOM     26  H   LIG    1        3.885   2.078   1.274  0.00  0.00    +0.145 HD
ATOM     27  H   LIG    1        4.985   3.272   1.930  0.00  0.00    +0.145 HD
ATOM     28  C   LIG    1        5.889   1.513   1.365  0.00  0.00    +0.244 C 
ATOM     29  O   LIG    1        7.026   1.854   1.673  0.00  0.00    -0.270 OA
ENDBRANCH   1  28
TORSDOF 3