REMARK  Name = BDB004591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.243   0.293  -3.557  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -2.367   0.146  -2.070  0.00  0.00    -0.049 A 
ATOM      3  C   LIG    1       -1.238   0.134  -1.254  0.00  0.00    +0.016 A 
ATOM      4  C   LIG    1       -1.338   0.026   0.158  0.00  0.00    +0.041 A 
ATOM      5  C   LIG    1       -2.599  -0.085   0.772  0.00  0.00    +0.088 A 
ATOM      6  N   LIG    1       -2.694  -0.218   2.115  0.00  0.00    -0.235 NA
ATOM      7  C   LIG    1       -1.561  -0.250   2.826  0.00  0.00    +0.223 A 
ATOM      8  N   LIG    1       -0.327  -0.141   2.340  0.00  0.00    -0.220 NA
ATOM      9  C   LIG    1       -3.735  -0.052  -0.063  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.215   0.013   1.012  0.00  0.00    +0.130 A 
ATOM     11  C   LIG    1       -3.615   0.070  -1.462  0.00  0.00    +0.018 A 
ENDROOT
BRANCH   9  12
ATOM     12  C   LIG    1       -5.137  -0.141   0.456  0.00  0.00    +0.244 C 
ATOM     13  O   LIG    1       -6.105  -0.116  -0.298  0.00  0.00    -0.270 OA
ATOM     14  N   LIG    1       -5.329  -0.253   1.800  0.00  0.00    -0.325 N 
ATOM     15  H   LIG    1       -6.270  -0.333   2.157  0.00  0.00    +0.145 HD
ATOM     16  H   LIG    1       -4.539  -0.299   2.437  0.00  0.00    +0.145 HD
ENDBRANCH   9  12
BRANCH  10  17
ATOM     17  N   LIG    1        1.078   0.139   0.460  0.00  0.00    -0.324 N 
ATOM     18  H   LIG    1        1.115   0.981  -0.108  0.00  0.00    +0.148 HD
BRANCH  17  19
ATOM     19  C   LIG    1        2.168   0.117   1.427  0.00  0.00    +0.138 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.473   0.293   0.684  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1        4.183   1.500   0.757  0.00  0.00    +0.043 A 
ATOM     22  C   LIG    1        5.375   1.646   0.054  0.00  0.00    +0.124 A 
ATOM     23  F   LIG    1        6.046   2.803   0.133  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1        5.880   0.615  -0.728  0.00  0.00    +0.038 A 
ATOM     25  C   LIG    1        5.180  -0.587  -0.815  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        3.982  -0.746  -0.114  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH  10  17
TORSDOF 4