REMARK  Name = BDB040649
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.718   0.584  -0.927  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1        1.198  -0.383  -0.338  0.00  0.00    +0.284 A 
ATOM      3  N   LIG    1        2.557  -0.625  -0.209  0.00  0.00    -0.191 N 
ATOM      4  C   LIG    1        3.119  -1.773   0.274  0.00  0.00    +0.122 A 
ATOM      5  C   LIG    1        2.361  -2.735   0.810  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        0.910  -2.545   0.854  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1        0.080  -3.494   1.431  0.00  0.00    +0.119 A 
ATOM      8  N   LIG    1       -1.262  -3.378   1.488  0.00  0.00    -0.261 NA
ATOM      9  C   LIG    1       -1.806  -2.259   0.948  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1       -1.092  -1.220   0.354  0.00  0.00    +0.063 A 
ATOM     11  C   LIG    1        0.305  -1.399   0.305  0.00  0.00    +0.073 A 
ENDROOT
BRANCH  10  12
ATOM     12  N   LIG    1       -1.710  -0.056  -0.139  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1       -1.105   0.490  -0.769  0.00  0.00    +0.152 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -2.904   0.618   0.178  0.00  0.00    +0.067 A 
ATOM     15  C   LIG    1       -3.442   1.520  -0.757  0.00  0.00    +0.145 A 
ATOM     16  F   LIG    1       -2.784   1.747  -1.905  0.00  0.00    -0.204 F 
ATOM     17  C   LIG    1       -4.642   2.192  -0.538  0.00  0.00    +0.054 A 
ATOM     18  C   LIG    1       -5.337   1.964   0.643  0.00  0.00    +0.016 A 
ATOM     19  I   LIG    1       -7.129   2.952   0.998  0.00  0.00    -0.044 I 
ATOM     20  C   LIG    1       -4.833   1.076   1.593  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1       -3.625   0.406   1.358  0.00  0.00    +0.027 A 
ENDBRANCH  12  14
ENDBRANCH  10  12
BRANCH   3  22
ATOM     22  O   LIG    1        3.438   0.206  -0.935  0.00  0.00    -0.262 OA
BRANCH  22  23
ATOM     23  C   LIG    1        3.750   1.364  -0.145  0.00  0.00    +0.221 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.634   2.279  -0.982  0.00  0.00    +0.186 C 
BRANCH  24  25
ATOM     25  O   LIG    1        5.872   1.632  -1.278  0.00  0.00    -0.393 OA
ATOM     26  H   LIG    1        5.637   0.806  -1.740  0.00  0.00    +0.209 HD
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 6