REMARK  Name = BDB039655
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.070  -1.013   0.646  0.00  0.00    -0.037 C 
ATOM      2  C   LIG    1        1.726  -1.490   2.036  0.00  0.00    +0.051 C 
ATOM      3  C   LIG    1        0.299  -2.061   2.126  0.00  0.00    +0.089 C 
ATOM      4  N   LIG    1       -0.665  -1.183   1.443  0.00  0.00    -0.294 NA
ATOM      5  C   LIG    1       -0.353  -1.116   0.005  0.00  0.00    +0.112 C 
ATOM      6  C   LIG    1        1.104  -0.866  -0.279  0.00  0.00    -0.007 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.129  -0.233  -0.237  0.00  0.00    +0.128 A 
ATOM      8  N   LIG    1        5.808  -1.452   0.253  0.00  0.00    -0.214 NA
ATOM      9  C   LIG    1        4.503  -1.671   0.521  0.00  0.00    +0.221 A 
ATOM     10  F   LIG    1        4.191  -2.895   0.979  0.00  0.00    -0.183 F 
ATOM     11  C   LIG    1        3.481  -0.737   0.324  0.00  0.00    +0.032 A 
ATOM     12  C   LIG    1        3.857   0.511  -0.187  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        5.196   0.772  -0.472  0.00  0.00    +0.034 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.227   0.869  -2.116  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.861   0.707  -1.684  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.136   0.780  -2.386  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.581   0.004  -0.520  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.451  -0.414   0.235  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.041  -1.658   1.669  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.090  -0.655   1.246  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -4.089  -1.012   0.333  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -4.111  -2.249  -0.187  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.066  -0.097  -0.053  0.00  0.00    +0.104 A 
ATOM     24  N   LIG    1       -6.064  -0.465  -0.975  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -6.069  -1.404  -1.358  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -7.063   0.382  -1.407  0.00  0.00    +0.278 A 
ATOM     27  C   LIG    1       -7.021   1.694  -0.843  0.00  0.00    +0.167 A 
ATOM     28  N   LIG    1       -6.056   2.065   0.056  0.00  0.00    -0.222 N 
ATOM     29  N   LIG    1       -6.177   3.347   0.480  0.00  0.00    -0.171 NA
ATOM     30  C   LIG    1       -7.256   3.792  -0.176  0.00  0.00    +0.174 A 
ATOM     31  C   LIG    1       -7.803   2.804  -1.000  0.00  0.00    +0.174 A 
ATOM     32  F   LIG    1       -8.877   2.926  -1.783  0.00  0.00    -0.201 F 
ATOM     33  O   LIG    1       -7.900  -0.006  -2.216  0.00  0.00    -0.265 OA
ATOM     34  C   LIG    1       -5.045   1.192   0.487  0.00  0.00    +0.092 A 
ATOM     35  C   LIG    1       -4.066   1.577   1.402  0.00  0.00    +0.030 A 
ATOM     36  C   LIG    1       -3.092   0.648   1.780  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4