REMARK  Name = BDB040864
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.972  -0.531   0.322  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.492  -0.978   1.646  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.029  -1.261   1.616  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.391  -2.234   0.570  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.066  -1.742  -0.742  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.589  -1.465  -0.766  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.808   1.097  -0.107  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.937   1.230  -1.128  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.707   0.698  -0.942  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.841   0.892  -1.952  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.270  -0.001   0.206  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.217  -0.089   1.235  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.494   0.457   1.085  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.585   1.356  -0.099  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.231   0.940   0.169  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.073  -0.039   0.370  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.168   1.692  -0.312  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.313   2.767  -0.881  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.799  -2.644   0.597  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.841  -1.564   0.370  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1       -3.379  -0.863   1.484  0.00  0.00    +0.019 A 
ATOM     22  C   LIG    1       -4.339   0.137   1.254  0.00  0.00    +0.058 A 
ATOM     23  C   LIG    1       -5.118   1.071   1.977  0.00  0.00    +0.240 A 
ATOM     24  N   LIG    1       -5.910   1.830   1.202  0.00  0.00    -0.139 NA
ATOM     25  N   LIG    1       -5.642   1.359  -0.032  0.00  0.00    -0.248 N 
ATOM     26  C   LIG    1       -6.240   1.857  -1.263  0.00  0.00    +0.191 C 
ATOM     27  C   LIG    1       -5.683   1.128  -2.518  0.00  0.00    +0.242 C 
ATOM     28  N   LIG    1       -4.734   0.130  -2.384  0.00  0.00    -0.282 N 
ATOM     29  H   LIG    1       -4.411  -0.303  -3.241  0.00  0.00    +0.155 HD
ATOM     30  C   LIG    1       -4.227  -0.275  -1.154  0.00  0.00    +0.060 A 
ATOM     31  O   LIG    1       -6.072   1.421  -3.653  0.00  0.00    -0.273 OA
ATOM     32  C   LIG    1       -7.761   1.736  -1.237  0.00  0.00    +0.042 C 
ATOM     33  F   LIG    1       -5.071   1.198   3.310  0.00  0.00    -0.182 F 
ATOM     34  C   LIG    1       -4.714   0.372  -0.046  0.00  0.00    +0.094 A 
ATOM     35  C   LIG    1       -3.276  -1.265  -0.942  0.00  0.00    +0.030 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4