REMARK  Name = BDB040867
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.273   0.705   0.444  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.098   0.801  -0.447  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.129   1.374   0.302  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.481   0.680   1.560  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.730   0.638   2.411  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.990   0.040   1.739  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.051  -0.133  -1.154  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        5.985   0.309   0.124  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        4.743   0.573   0.593  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        4.705   1.069   1.842  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.529   0.409  -0.116  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        3.680  -0.034  -1.438  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        4.943  -0.313  -1.966  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.826  -0.328  -1.138  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.438  -0.226  -0.777  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.169   0.186   0.114  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.422  -0.425  -1.686  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.591  -0.800  -2.841  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.034  -0.667   1.359  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.429  -0.651   0.772  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.525  -0.309   1.587  0.00  0.00    +0.151 A 
ATOM     22  F   LIG    1       -3.339  -0.036   2.887  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.813  -0.269   1.067  0.00  0.00    +0.095 A 
ATOM     24  N   LIG    1       -5.982   0.043   1.761  0.00  0.00    -0.280 N 
ATOM     25  H   LIG    1       -5.930   0.272   2.748  0.00  0.00    +0.155 HD
ATOM     26  C   LIG    1       -7.231   0.057   1.167  0.00  0.00    +0.242 C 
ATOM     27  C   LIG    1       -7.384  -0.273  -0.345  0.00  0.00    +0.190 C 
ATOM     28  N   LIG    1       -6.108  -0.597  -0.967  0.00  0.00    -0.250 N 
ATOM     29  N   LIG    1       -5.945  -0.973  -2.250  0.00  0.00    -0.178 NA
ATOM     30  C   LIG    1       -4.616  -1.165  -2.341  0.00  0.00    +0.143 A 
ATOM     31  C   LIG    1       -3.937  -0.934  -1.118  0.00  0.00    +0.022 A 
ATOM     32  C   LIG    1       -8.072   0.890  -1.052  0.00  0.00    +0.042 C 
ATOM     33  O   LIG    1       -8.213   0.334   1.861  0.00  0.00    -0.273 OA
ATOM     34  C   LIG    1       -4.952  -0.578  -0.263  0.00  0.00    +0.094 A 
ATOM     35  C   LIG    1       -2.630  -0.974  -0.599  0.00  0.00    +0.019 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4