REMARK  Name = BDB039653
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.359   0.172  -0.910  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.274   0.164   0.085  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.130  -0.781  -0.351  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.479  -0.482  -1.667  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.496   0.191  -2.556  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.978  -0.166  -2.293  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.173   1.607   0.065  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        5.154   1.895   0.897  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.933   1.416   0.554  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.943   1.758   1.395  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.626   0.648  -0.591  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.730   0.379  -1.410  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        6.003   0.861  -1.094  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        6.982   2.979   2.716  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.845   2.731   1.587  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.814   3.013   1.659  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.548   2.119   0.390  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.455   1.982  -0.432  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.693   0.345  -1.552  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.877  -0.394  -0.971  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.610   0.169   0.081  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -3.238   1.353   0.595  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.729  -0.478   0.605  0.00  0.00    +0.104 A 
ATOM     24  N   LIG    1       -5.448   0.093   1.670  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.146   0.981   2.058  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.573  -0.474   2.231  0.00  0.00    +0.278 A 
ATOM     27  C   LIG    1       -6.968  -1.719   1.650  0.00  0.00    +0.167 A 
ATOM     28  N   LIG    1       -6.268  -2.295   0.623  0.00  0.00    -0.222 N 
ATOM     29  N   LIG    1       -6.794  -3.473   0.204  0.00  0.00    -0.171 NA
ATOM     30  C   LIG    1       -7.860  -3.640   0.997  0.00  0.00    +0.174 A 
ATOM     31  C   LIG    1       -8.003  -2.578   1.897  0.00  0.00    +0.174 A 
ATOM     32  F   LIG    1       -8.964  -2.434   2.811  0.00  0.00    -0.201 F 
ATOM     33  O   LIG    1       -7.155   0.086   3.152  0.00  0.00    -0.265 OA
ATOM     34  C   LIG    1       -5.125  -1.702   0.060  0.00  0.00    +0.092 A 
ATOM     35  C   LIG    1       -4.418  -2.290  -0.988  0.00  0.00    +0.030 A 
ATOM     36  C   LIG    1       -3.296  -1.631  -1.503  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4