REMARK  Name = BDB040652
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.860   2.299   0.460  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -1.764   1.488   0.292  0.00  0.00    +0.246 C 
ATOM      3  C   LIG    1       -1.508   0.018   0.186  0.00  0.00    +0.064 A 
ATOM      4  C   LIG    1       -2.590  -0.833  -0.114  0.00  0.00    -0.014 A 
ATOM      5  C   LIG    1       -2.336  -2.191  -0.212  0.00  0.00    +0.115 A 
ATOM      6  N   LIG    1       -1.125  -2.739  -0.002  0.00  0.00    -0.261 NA
ATOM      7  C   LIG    1       -0.109  -1.890   0.291  0.00  0.00    +0.134 A 
ATOM      8  C   LIG    1       -3.962  -0.285  -0.386  0.00  0.00    +0.056 C 
ATOM      9  C   LIG    1       -4.175   1.004   0.395  0.00  0.00    +0.109 C 
ATOM     10  C   LIG    1       -0.212  -0.503   0.376  0.00  0.00    +0.062 A 
ATOM     11  N   LIG    1       -3.070   1.913   0.208  0.00  0.00    -0.311 N 
ATOM     12  H   LIG    1       -3.192   2.897   0.416  0.00  0.00    +0.149 HD
ENDROOT
BRANCH  10  13
ATOM     13  N   LIG    1        0.896   0.326   0.640  0.00  0.00    -0.310 N 
ATOM     14  H   LIG    1        0.629   1.301   0.835  0.00  0.00    +0.152 HD
BRANCH  13  15
ATOM     15  C   LIG    1        2.271   0.213   0.353  0.00  0.00    +0.067 A 
ATOM     16  C   LIG    1        3.174   1.047   1.036  0.00  0.00    +0.145 A 
ATOM     17  F   LIG    1        2.703   1.955   1.906  0.00  0.00    -0.204 F 
ATOM     18  C   LIG    1        4.552   0.968   0.846  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        5.056   0.030  -0.047  0.00  0.00    +0.016 A 
ATOM     20  I   LIG    1        7.106  -0.111  -0.352  0.00  0.00    -0.044 I 
ATOM     21  C   LIG    1        4.190  -0.815  -0.741  0.00  0.00    +0.016 A 
ATOM     22  C   LIG    1        2.807  -0.724  -0.537  0.00  0.00    +0.027 A 
ENDBRANCH  13  15
ENDBRANCH  10  13
TORSDOF 2