REMARK  Name = BDB058359
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.110  -0.105   0.765  0.00  0.00    +0.131 A 
ATOM      2  C   LIG    1       -2.119  -0.127  -0.656  0.00  0.00    +0.053 A 
ATOM      3  C   LIG    1       -3.377  -0.169  -1.271  0.00  0.00    +0.053 A 
ATOM      4  N   LIG    1       -3.168  -0.143  -2.624  0.00  0.00    -0.349 N 
ATOM      5  H   LIG    1       -3.898  -0.161  -3.322  0.00  0.00    +0.166 HD
ATOM      6  C   LIG    1       -1.833  -0.107  -2.909  0.00  0.00    +0.090 A 
ATOM      7  I   LIG    1       -1.218  -0.086  -4.896  0.00  0.00    -0.023 I 
ATOM      8  C   LIG    1       -4.587  -0.227  -0.563  0.00  0.00    +0.041 A 
ATOM      9  C   LIG    1       -4.523  -0.250   0.830  0.00  0.00    +0.023 A 
ATOM     10 BR   LIG    1       -6.127  -0.350   1.828  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1       -1.133  -0.115  -1.717  0.00  0.00    +0.061 A 
ATOM     12  C   LIG    1       -3.306  -0.195   1.493  0.00  0.00    +0.061 A 
ENDROOT
BRANCH  11  13
ATOM     13  C   LIG    1        0.424  -0.123  -1.514  0.00  0.00    +0.159 A 
ATOM     14  O   LIG    1        1.038  -0.206  -0.290  0.00  0.00    -0.434 OA
ATOM     15  C   LIG    1        2.379  -0.197  -0.540  0.00  0.00    +0.244 A 
ATOM     16  N   LIG    1        2.675  -0.102  -1.822  0.00  0.00    -0.216 NA
ATOM     17  C   LIG    1        1.446  -0.064  -2.438  0.00  0.00    +0.161 A 
BRANCH  15  18
ATOM     18  C   LIG    1        3.370  -0.275   0.481  0.00  0.00    +0.102 A 
ATOM     19  N   LIG    1        4.711  -0.216   0.194  0.00  0.00    -0.357 N 
ATOM     20  H   LIG    1        5.085  -0.119  -0.742  0.00  0.00    +0.165 HD
ATOM     21  C   LIG    1        5.437  -0.309   1.354  0.00  0.00    +0.083 A 
ATOM     22  C   LIG    1        4.548  -0.436   2.399  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1        3.242  -0.416   1.848  0.00  0.00    +0.032 A 
ENDBRANCH  15  18
ENDBRANCH  11  13
BRANCH   1  25
ATOM     24  C   LIG    1       -0.635   1.318   1.797  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1       -0.945  -0.045   1.502  0.00  0.00    -0.494 OA
ENDBRANCH   1  25
TORSDOF 3