REMARK  Name = BDB040868
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.498  -1.418  -0.533  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.350  -1.008  -1.375  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.105  -0.657  -0.529  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.368  -1.745   0.364  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.718  -2.709   0.654  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        2.111  -2.049   0.755  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.756   1.155  -0.060  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.561   1.722  -0.328  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.513   0.881  -0.478  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.329   1.474  -0.704  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.574  -0.522  -0.380  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.840  -1.051  -0.091  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.944  -0.216   0.070  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.235   2.577  -0.508  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.102   1.686  -0.487  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.062   0.962  -1.191  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.913   2.091   0.105  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        6.794   3.147   0.716  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.542  -2.450  -0.170  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.804  -1.607  -0.162  0.00  0.00    -0.029 A 
ATOM     21  C   LIG    1       -3.611  -1.552  -1.331  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1       -4.782  -0.784  -1.302  0.00  0.00    +0.091 A 
ATOM     23  N   LIG    1       -5.765  -0.532  -2.234  0.00  0.00    -0.236 NA
ATOM     24  C   LIG    1       -6.635   0.263  -1.629  0.00  0.00    +0.201 A 
ATOM     25  N   LIG    1       -6.240   0.542  -0.359  0.00  0.00    -0.317 N 
ATOM     26  C   LIG    1       -6.841   1.346   0.693  0.00  0.00    +0.171 C 
ATOM     27  C   LIG    1       -6.034   1.292   2.027  0.00  0.00    +0.240 C 
ATOM     28  N   LIG    1       -4.857   0.567   2.100  0.00  0.00    -0.282 N 
ATOM     29  H   LIG    1       -4.368   0.574   2.986  0.00  0.00    +0.155 HD
ATOM     30  C   LIG    1       -4.352  -0.158   1.024  0.00  0.00    +0.060 A 
ATOM     31  O   LIG    1       -6.427   1.893   3.031  0.00  0.00    -0.273 OA
ATOM     32  C   LIG    1       -7.005   2.801   0.263  0.00  0.00    +0.041 C 
ATOM     33  C   LIG    1       -5.083  -0.127  -0.135  0.00  0.00    +0.091 A 
ATOM     34  C   LIG    1       -3.190  -0.916   1.012  0.00  0.00    +0.030 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4