REMARK  Name = BDB039690
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.909  -0.468   0.566  0.00  0.00    -0.323 N 
ATOM      2  C   LIG    1       -0.817   0.483   0.754  0.00  0.00    +0.091 C 
ATOM      3  C   LIG    1        0.638  -0.074   0.800  0.00  0.00    +0.077 C 
ATOM      4  C   LIG    1        0.447  -0.319   2.312  0.00  0.00    +0.022 C 
ATOM      5  N   LIG    1        0.887  -1.321   0.044  0.00  0.00    -0.292 NA
ATOM      6  C   LIG    1       -0.278  -2.223   0.037  0.00  0.00    +0.104 C 
ATOM      7  C   LIG    1       -0.616   0.808   2.267  0.00  0.00    +0.025 C 
ATOM      8  C   LIG    1       -1.607  -1.567  -0.364  0.00  0.00    +0.121 C 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1       -5.926   0.715   0.898  0.00  0.00    +0.125 A 
ATOM     10  N   LIG    1       -4.972   1.669   0.823  0.00  0.00    -0.249 NA
ATOM     11  C   LIG    1       -3.688   1.242   0.720  0.00  0.00    +0.134 A 
ATOM     12  C   LIG    1       -3.273  -0.094   0.655  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1       -4.301  -1.040   0.762  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1       -5.637  -0.643   0.879  0.00  0.00    +0.035 A 
BRANCH   9  18
ATOM     15  C   LIG    1       -9.659   0.905   0.277  0.00  0.00    +0.128 C 
ATOM     16  N   LIG    1       -8.293   0.449   0.335  0.00  0.00    -0.313 N 
ATOM     17  H   LIG    1       -7.973  -0.170  -0.398  0.00  0.00    +0.149 HD
ATOM     18  C   LIG    1       -7.343   1.193   1.023  0.00  0.00    +0.262 C 
ATOM     19  O   LIG    1       -7.625   2.188   1.681  0.00  0.00    -0.269 OA
ENDBRANCH   9  18
ENDBRANCH   1  12
BRANCH   5  20
ATOM     20  C   LIG    1        1.307  -0.985  -1.330  0.00  0.00    +0.121 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.723  -0.465  -1.410  0.00  0.00    -0.013 A 
ATOM     22  C   LIG    1        3.778  -1.083  -0.726  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1        5.064  -0.575  -0.860  0.00  0.00    +0.071 A 
ATOM     24  C   LIG    1        5.270   0.530  -1.683  0.00  0.00    +0.123 A 
ATOM     25  C   LIG    1        6.632   1.048  -1.810  0.00  0.00    +0.159 A 
ATOM     26  C   LIG    1        7.666   0.491  -1.162  0.00  0.00    +0.051 A 
ATOM     27  C   LIG    1        7.429  -0.693  -0.284  0.00  0.00    +0.255 A 
ATOM     28  O   LIG    1        8.345  -1.235   0.327  0.00  0.00    -0.268 OA
ATOM     29  C   LIG    1        9.073   0.984  -1.260  0.00  0.00    +0.052 C 
ATOM     30  F   LIG    1        6.836   2.120  -2.608  0.00  0.00    -0.203 F 
ATOM     31  N   LIG    1        4.277   1.141  -2.368  0.00  0.00    -0.250 NA
ATOM     32  N   LIG    1        6.143  -1.155  -0.185  0.00  0.00    -0.320 N 
ATOM     33  H   LIG    1        6.003  -1.955   0.418  0.00  0.00    +0.169 HD
ATOM     34  C   LIG    1        3.033   0.630  -2.217  0.00  0.00    +0.116 A 
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 4