REMARK  Name = BDB017558
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.126   1.247   2.294  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -2.498   0.983   0.950  0.00  0.00    -0.039 A 
ATOM      3  C   LIG    1       -3.152   0.334  -0.125  0.00  0.00    +0.023 A 
ATOM      4  C   LIG    1       -2.484   0.313  -1.369  0.00  0.00    +0.051 A 
ATOM      5  N   LIG    1       -3.140  -0.148  -2.515  0.00  0.00    -0.322 N 
ATOM      6  H   LIG    1       -2.689  -0.102  -3.418  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1       -4.439  -0.557  -2.534  0.00  0.00    +0.254 A 
ATOM      8  C   LIG    1       -5.120  -0.669  -1.221  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1       -6.497  -1.279  -1.236  0.00  0.00    +0.044 C 
ATOM     10  C   LIG    1       -7.219  -1.131   0.105  0.00  0.00    +0.023 C 
ATOM     11  C   LIG    1       -6.271  -1.446   1.253  0.00  0.00    +0.102 C 
ATOM     12  N   LIG    1       -5.090  -0.596   1.155  0.00  0.00    -0.343 N 
ATOM     13  H   LIG    1       -4.392  -0.831   1.856  0.00  0.00    +0.146 HD
ATOM     14  O   LIG    1       -4.994  -0.862  -3.586  0.00  0.00    -0.268 OA
ATOM     15  C   LIG    1       -1.178   0.792  -1.525  0.00  0.00    +0.031 A 
ATOM     16  C   LIG    1       -0.497   1.339  -0.439  0.00  0.00    -0.031 A 
ATOM     17  C   LIG    1       -4.502  -0.309  -0.077  0.00  0.00    +0.045 A 
ATOM     18  C   LIG    1       -1.173   1.447   0.781  0.00  0.00    +0.009 A 
ENDROOT
BRANCH  16  19
ATOM     19  C   LIG    1        0.913   1.870  -0.596  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  N   LIG    1        1.840   1.380   0.434  0.00  0.00    -0.295 NA
ATOM     21  C   LIG    1        2.139  -0.063   0.304  0.00  0.00    +0.103 C 
ATOM     22  C   LIG    1        3.366  -0.428  -0.566  0.00  0.00    +0.122 C 
ATOM     23  N   LIG    1        4.572   0.315  -0.163  0.00  0.00    -0.313 N 
ATOM     24  C   LIG    1        4.361   1.403   0.806  0.00  0.00    +0.122 C 
ATOM     25  C   LIG    1        3.085   2.186   0.425  0.00  0.00    +0.103 C 
BRANCH  23  26
ATOM     26  C   LIG    1        5.773  -0.377  -0.047  0.00  0.00    +0.121 A 
ATOM     27  N   LIG    1        6.611  -0.070   0.969  0.00  0.00    -0.239 NA
ATOM     28  C   LIG    1        7.788  -0.735   1.066  0.00  0.00    +0.128 A 
ATOM     29  C   LIG    1        8.196  -1.710   0.177  0.00  0.00    +0.036 A 
ATOM     30 BR   LIG    1        9.850  -2.586   0.383  0.00  0.00    -0.049 Br
ATOM     31  C   LIG    1        7.354  -2.019  -0.877  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1        6.137  -1.343  -0.990  0.00  0.00    +0.045 A 
ENDBRANCH  23  26
ENDBRANCH  19  20
ENDBRANCH  16  19
TORSDOF 3