REMARK  Name = BDB045804
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.781  -0.239   0.046  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1        1.403  -1.366  -0.701  0.00  0.00    +0.021 A 
ATOM      3  C   LIG    1        0.132  -1.438  -1.283  0.00  0.00    +0.056 A 
ATOM      4  I   LIG    1       -0.352  -3.147  -2.387  0.00  0.00    -0.040 I 
ATOM      5  C   LIG    1       -0.776  -0.391  -1.106  0.00  0.00    +0.141 A 
ATOM      6  C   LIG    1       -0.398   0.744  -0.380  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1        0.870   0.815   0.200  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   8
ATOM      8  C   LIG    1        3.158  -0.157   0.666  0.00  0.00    +0.065 C 
BRANCH   8   9
ATOM      9  CA  LIG    1        4.094   0.849  -0.026  0.00  0.00    +0.165 C 
BRANCH   9  10
ATOM     10  N   LIG    1        4.429   0.468  -1.417  0.00  0.00    -0.318 NA
ATOM     11  H1  LIG    1        5.005  -0.375  -1.398  0.00  0.00    +0.119 HD
ATOM     12  H2  LIG    1        3.575   0.229  -1.920  0.00  0.00    +0.119 HD
ENDBRANCH   9  10
BRANCH   9  13
ATOM     13  C   LIG    1        5.377   0.936   0.801  0.00  0.00    +0.322 C 
ATOM     14  O   LIG    1        6.370   0.234   0.683  0.00  0.00    -0.249 OA
BRANCH  13  15
ATOM     15  OXT LIG    1        5.313   1.870   1.773  0.00  0.00    -0.480 OA
ATOM     16  HXT LIG    1        6.196   1.826   2.197  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   8   9
ENDBRANCH   1   8
BRANCH   5  17
ATOM     17  O   LIG    1       -2.014  -0.442  -1.708  0.00  0.00    -0.455 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -3.115  -0.328  -0.886  0.00  0.00    +0.131 A 
ATOM     19  C   LIG    1       -4.174   0.440  -1.370  0.00  0.00    +0.064 A 
ATOM     20  C   LIG    1       -5.337   0.581  -0.607  0.00  0.00    +0.059 A 
ATOM     21  I   LIG    1       -6.879   1.765  -1.382  0.00  0.00    -0.040 I 
ATOM     22  C   LIG    1       -5.446  -0.059   0.632  0.00  0.00    +0.143 A 
ATOM     23  C   LIG    1       -4.386  -0.847   1.099  0.00  0.00    +0.059 A 
ATOM     24  I   LIG    1       -4.497  -1.842   2.936  0.00  0.00    -0.040 I 
ATOM     25  C   LIG    1       -3.222  -0.990   0.340  0.00  0.00    +0.064 A 
BRANCH  22  26
ATOM     26  O   LIG    1       -6.591   0.091   1.369  0.00  0.00    -0.505 OA
ATOM     27  H   LIG    1       -6.497  -0.433   2.184  0.00  0.00    +0.292 HD
ENDBRANCH  22  26
ENDBRANCH  17  18
ENDBRANCH   5  17
TORSDOF 8