REMARK  Name = BDB042687
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.155  -1.148  -1.713  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1       -1.371  -0.692  -1.211  0.00  0.00    -0.301 N 
ATOM      3  C   LIG    1       -1.553  -0.002   0.066  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1       -2.507   1.183  -0.058  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1       -3.758   0.849  -0.882  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1       -3.869  -0.621  -1.278  0.00  0.00    +0.041 C 
ATOM      7  C   LIG    1       -2.575  -1.068  -1.950  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -0.089  -1.772  -2.773  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  N   LIG    1       -4.991   1.382  -0.293  0.00  0.00    -0.341 N 
ATOM     10  H   LIG    1       -5.640   1.712  -1.005  0.00  0.00    +0.146 HD
BRANCH   9  11
ATOM     11  C   LIG    1       -5.651   0.917   0.836  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1       -6.943   1.408   1.092  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1       -7.660   1.041   2.237  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -7.084   0.185   3.173  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1       -5.789  -0.286   2.958  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1       -5.082   0.090   1.807  0.00  0.00    +0.024 A 
BRANCH  14  17
ATOM     17  C   LIG    1       -7.808  -0.196   4.350  0.00  0.00    +0.099 C 
ATOM     18  N   LIG    1       -8.395  -0.506   5.302  0.00  0.00    -0.191 NA
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   1  19
ATOM     19  C   LIG    1        1.090  -0.835  -0.903  0.00  0.00    +0.102 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.346  -1.429  -1.546  0.00  0.00    +0.062 C 
BRANCH  20  28
ATOM     21  C   LIG    1        6.567   1.776  -2.080  0.00  0.00    +0.044 C 
ATOM     22  C   LIG    1        6.680   1.011  -0.787  0.00  0.00    -0.042 A 
ATOM     23  C   LIG    1        5.701   0.077  -0.374  0.00  0.00    -0.005 A 
ATOM     24  C   LIG    1        5.872  -0.606   0.848  0.00  0.00    +0.082 A 
ATOM     25  C   LIG    1        4.845  -1.588   1.277  0.00  0.00    +0.259 A 
ATOM     26  N   LIG    1        3.772  -1.760   0.429  0.00  0.00    -0.326 N 
ATOM     27  H   LIG    1        3.099  -2.452   0.738  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1        3.588  -1.095  -0.758  0.00  0.00    +0.020 A 
ATOM     29  O   LIG    1        4.916  -2.225   2.320  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1        6.992  -0.363   1.639  0.00  0.00    +0.136 A 
ATOM     31  F   LIG    1        7.182  -0.994   2.806  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1        7.954   0.555   1.236  0.00  0.00    +0.039 A 
ATOM     33  C   LIG    1        4.502  -0.208  -1.179  0.00  0.00    +0.030 A 
ATOM     34  C   LIG    1        7.801   1.238   0.030  0.00  0.00    +0.007 A 
ENDBRANCH  20  28
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 6