REMARK  Name = BDB039599
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.006   0.532   1.078  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        0.842  -0.376   0.972  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.332   0.139   1.840  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.747   1.539   1.578  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.457   2.398   1.665  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.665   1.947   0.806  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.675  -0.715  -0.514  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.570  -1.384  -0.907  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.393  -0.973  -0.384  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.316  -1.655  -0.809  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.223   0.102   0.513  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.410   0.749   0.890  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.645   0.348   0.378  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.114  -0.539  -2.094  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.890  -0.196  -1.413  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.555   0.754  -1.503  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.976  -1.189  -1.088  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.196  -2.382  -1.264  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.419   1.699   0.279  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.786   1.055   0.238  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.091   0.093  -0.730  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -2.161  -0.277  -1.624  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.354  -0.497  -0.780  0.00  0.00    +0.090 A 
ATOM     24  N   LIG    1       -4.650  -1.470  -1.759  0.00  0.00    -0.304 N 
ATOM     25  H   LIG    1       -3.923  -1.727  -2.418  0.00  0.00    +0.171 HD
ATOM     26  C   LIG    1       -5.860  -2.115  -1.901  0.00  0.00    +0.333 A 
ATOM     27  N   LIG    1       -6.821  -1.720  -0.961  0.00  0.00    -0.251 N 
ATOM     28  C   LIG    1       -6.624  -0.779   0.031  0.00  0.00    +0.151 A 
ATOM     29  N   LIG    1       -7.706  -0.611   0.764  0.00  0.00    -0.235 NA
ATOM     30  C   LIG    1       -8.637  -1.469   0.238  0.00  0.00    +0.131 A 
ATOM     31  C   LIG    1       -8.117  -2.164  -0.827  0.00  0.00    +0.117 A 
ATOM     32  O   LIG    1       -6.127  -2.958  -2.745  0.00  0.00    -0.246 OA
ATOM     33  C   LIG    1       -5.335  -0.125   0.143  0.00  0.00    +0.044 A 
ATOM     34  C   LIG    1       -5.051   0.835   1.114  0.00  0.00    +0.014 A 
ATOM     35  C   LIG    1       -3.782   1.423   1.160  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4