REMARK  Name = BDB039615
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.733   1.091  -1.171  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.672   0.089  -1.445  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.266   0.630  -1.096  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1        0.097   1.095   0.298  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        1.377   1.595   0.859  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        2.341   2.148  -0.211  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.557  -0.614  -1.028  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        6.077  -0.064   0.109  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        4.841   0.485   0.047  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        4.381   0.976   1.211  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        4.016   0.527  -1.092  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.561  -0.064  -2.239  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.833  -0.637  -2.214  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        8.539  -0.496   1.341  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.752  -1.173   0.084  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        9.635  -1.647  -0.057  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.921  -1.243  -1.012  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.325  -1.847  -2.008  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -0.492   0.093   1.194  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -1.968  -0.117   0.956  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -2.892   0.859   1.351  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -2.466   1.972   1.970  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.258   0.689   1.130  0.00  0.00    +0.086 A 
ATOM     24  N   LIG    1       -5.163   1.702   1.545  0.00  0.00    -0.318 N 
ATOM     25  H   LIG    1       -4.795   2.534   1.990  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.543   1.656   1.384  0.00  0.00    +0.277 A 
ATOM     27  C   LIG    1       -7.030   0.436   0.731  0.00  0.00    +0.157 A 
ATOM     28  C   LIG    1       -6.142  -0.583   0.313  0.00  0.00    +0.034 A 
ATOM     29  C   LIG    1       -6.925  -1.558  -0.248  0.00  0.00    +0.117 A 
ATOM     30  N   LIG    1       -8.207  -1.090  -0.143  0.00  0.00    -0.273 N 
ATOM     31  C   LIG    1       -9.410  -1.751  -0.590  0.00  0.00    +0.172 C 
ATOM     32  N   LIG    1       -8.303   0.119   0.448  0.00  0.00    -0.166 NA
ATOM     33  O   LIG    1       -7.252   2.581   1.773  0.00  0.00    -0.265 OA
ATOM     34  C   LIG    1       -4.718  -0.487   0.502  0.00  0.00    +0.012 A 
ATOM     35  C   LIG    1       -3.812  -1.472   0.108  0.00  0.00    +0.011 A 
ATOM     36  C   LIG    1       -2.444  -1.286   0.336  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4