REMARK  Name = BDB039587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.131   1.437   0.701  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.617   1.206   2.076  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.127   1.601   2.187  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.759   0.802   1.309  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.088   0.479   0.024  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.087   1.411  -0.350  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.771  -0.516   0.074  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.699  -0.986  -0.600  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.527  -0.347  -0.389  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.470  -0.859  -1.041  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.341   0.756   0.466  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.489   1.192   1.144  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.716   0.559   0.952  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.455  -0.991  -0.658  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.185  -0.416  -0.289  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.041   0.566  -0.483  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.067  -1.229  -0.162  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.113  -2.451  -0.246  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.043   1.495   1.119  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.131   0.601   0.567  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.990   1.075  -0.430  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -3.828   2.317  -0.917  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.017   0.277  -0.932  0.00  0.00    +0.087 A 
ATOM     24  N   LIG    1       -5.871   0.783  -1.949  0.00  0.00    -0.319 N 
ATOM     25  H   LIG    1       -5.717   1.722  -2.296  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.923   0.081  -2.520  0.00  0.00    +0.260 A 
ATOM     27  C   LIG    1       -7.110  -1.256  -2.000  0.00  0.00    +0.084 A 
ATOM     28  C   LIG    1       -6.297  -1.771  -1.013  0.00  0.00    +0.080 A 
ATOM     29  N   LIG    1       -6.749  -3.033  -0.772  0.00  0.00    -0.276 N 
ATOM     30  H   LIG    1       -6.396  -3.719  -0.113  0.00  0.00    +0.189 HD
ATOM     31  N   LIG    1       -7.809  -3.369  -1.535  0.00  0.00    -0.181 NA
ATOM     32  C   LIG    1       -8.024  -2.280  -2.285  0.00  0.00    +0.148 A 
ATOM     33  O   LIG    1       -7.629   0.569  -3.395  0.00  0.00    -0.267 OA
ATOM     34  C   LIG    1       -5.204  -1.027  -0.424  0.00  0.00    +0.027 A 
ATOM     35  C   LIG    1       -4.366  -1.509   0.580  0.00  0.00    +0.012 A 
ATOM     36  C   LIG    1       -3.340  -0.695   1.075  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4