REMARK  Name = BDB017731
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.467   1.038   1.470  0.00  0.00    -0.307 N 
ATOM      2  H   LIG    1       -0.165   1.926   1.088  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.140  -0.130   1.078  0.00  0.00    +0.245 C 
ATOM      4  O   LIG    1       -0.112  -1.235   1.541  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.157   0.022   0.007  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        2.458  -0.521   0.140  0.00  0.00    -0.017 A 
ATOM      7  C   LIG    1        2.861  -1.197   1.431  0.00  0.00    +0.046 C 
ATOM      8  C   LIG    1        3.359  -0.447  -0.954  0.00  0.00    +0.032 A 
ATOM      9  C   LIG    1        2.959   0.278  -2.089  0.00  0.00    +0.038 A 
ATOM     10  C   LIG    1        1.681   0.828  -2.191  0.00  0.00    +0.020 A 
ATOM     11 BR   LIG    1        1.181   1.756  -3.762  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1        0.769   0.691  -1.158  0.00  0.00    +0.028 A 
BRANCH   8  13
ATOM     13  N   LIG    1        4.645  -0.987  -0.827  0.00  0.00    -0.341 N 
ATOM     14  H   LIG    1        4.644  -1.810  -0.229  0.00  0.00    +0.146 HD
BRANCH  13  15
ATOM     15  C   LIG    1        5.580  -1.103  -1.950  0.00  0.00    +0.064 C 
ATOM     16  C   LIG    1        6.490  -2.313  -1.714  0.00  0.00    +0.027 C 
ATOM     17  C   LIG    1        6.429   0.163  -2.047  0.00  0.00    +0.027 C 
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  C   LIG    1       -1.523   1.073   2.456  0.00  0.00    +0.145 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -3.765   0.540   1.357  0.00  0.00    -0.036 A 
ATOM     20  C   LIG    1       -2.814   1.410   1.769  0.00  0.00    +0.037 A 
ATOM     21  C   LIG    1       -3.042   2.877   1.552  0.00  0.00    +0.254 A 
ATOM     22  O   LIG    1       -2.201   3.719   1.856  0.00  0.00    -0.268 OA
ATOM     23  N   LIG    1       -4.234   3.237   0.979  0.00  0.00    -0.326 N 
ATOM     24  H   LIG    1       -4.367   4.232   0.846  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -5.202   2.352   0.577  0.00  0.00    +0.016 A 
ATOM     26  C   LIG    1       -6.440   2.925  -0.039  0.00  0.00    +0.063 C 
ATOM     27  C   LIG    1       -4.993   1.039   0.749  0.00  0.00    +0.025 A 
BRANCH  19  28
ATOM     28  C   LIG    1       -3.674  -0.967   1.482  0.00  0.00    +0.035 C 
BRANCH  28  30
ATOM     29  C   LIG    1       -3.172  -3.140   0.303  0.00  0.00    +0.004 C 
ATOM     30  C   LIG    1       -3.331  -1.636   0.146  0.00  0.00    +0.001 C 
ENDBRANCH  28  30
ENDBRANCH  19  28
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 7