REMARK  Name = BDB039651
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.830   0.443  -0.400  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.365   1.650  -1.122  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.273   2.413  -0.336  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.889   1.605   0.098  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.493   0.207   0.386  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.000   0.048   0.753  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.967  -0.130  -0.338  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.337  -0.111  -1.533  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        3.986   0.056  -1.535  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.360  -0.002  -2.901  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.212   0.237  -0.367  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.920   0.190   0.844  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.303   0.009   0.869  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.371  -1.513   0.579  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.976  -1.151   0.609  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.340  -1.774   1.089  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.455  -0.318  -0.372  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.148   0.225  -1.225  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.997   1.687  -0.863  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.297   1.143  -0.316  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -4.081   1.927   0.546  0.00  0.00    +0.130 A 
ATOM     22  F   LIG    1       -3.689   3.171   0.857  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1       -5.273   1.452   1.082  0.00  0.00    +0.068 A 
ATOM     24  C   LIG    1       -5.684   0.165   0.746  0.00  0.00    +0.092 A 
ATOM     25  C   LIG    1       -4.926  -0.641  -0.112  0.00  0.00    +0.068 A 
ATOM     26  N   LIG    1       -5.364  -1.937  -0.435  0.00  0.00    -0.319 N 
ATOM     27  H   LIG    1       -4.823  -2.527  -1.055  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1       -6.530  -2.498   0.048  0.00  0.00    +0.278 A 
ATOM     29  C   LIG    1       -7.286  -1.658   0.920  0.00  0.00    +0.167 A 
ATOM     30  C   LIG    1       -8.464  -1.826   1.592  0.00  0.00    +0.174 A 
ATOM     31  C   LIG    1       -8.694  -0.637   2.291  0.00  0.00    +0.174 A 
ATOM     32  N   LIG    1       -7.717   0.255   2.082  0.00  0.00    -0.171 NA
ATOM     33  F   LIG    1       -9.244  -2.909   1.587  0.00  0.00    -0.201 F 
ATOM     34  O   LIG    1       -6.846  -3.638  -0.278  0.00  0.00    -0.265 OA
ATOM     35  N   LIG    1       -6.872  -0.393   1.243  0.00  0.00    -0.222 N 
ATOM     36  C   LIG    1       -3.733  -0.154  -0.645  0.00  0.00    +0.035 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4