REMARK  Name = BDB058439
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.402  -1.137   0.596  0.00  0.00    -0.030 A 
ATOM      2  C   LIG    1        0.067  -2.189  -0.201  0.00  0.00    +0.009 A 
ATOM      3  C   LIG    1        1.437  -2.431  -0.317  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1        2.362  -1.633   0.359  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        1.903  -0.573   1.139  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        0.530  -0.326   1.257  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -1.884  -0.864   0.706  0.00  0.00    +0.137 C 
BRANCH   7   8
ATOM      8  N   LIG    1       -2.356  -0.277  -0.540  0.00  0.00    -0.340 N 
ATOM      9  H   LIG    1       -1.671   0.351  -0.955  0.00  0.00    +0.146 HD
BRANCH   8  12
ATOM     10  C   LIG    1       -6.012   0.283   0.021  0.00  0.00    +0.061 A 
ATOM     11  C   LIG    1       -4.702  -0.190   0.207  0.00  0.00    +0.038 A 
ATOM     12  C   LIG    1       -3.659   0.215  -0.633  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1       -3.979   1.057  -1.709  0.00  0.00    +0.023 A 
ATOM     14  C   LIG    1       -5.278   1.534  -1.905  0.00  0.00    +0.003 A 
ATOM     15  C   LIG    1       -6.296   1.154  -1.035  0.00  0.00    +0.015 A 
BRANCH  10  17
ATOM     16  O   LIG    1       -6.888  -0.909   1.920  0.00  0.00    -0.245 OA
ATOM     17  C   LIG    1       -7.059  -0.172   0.966  0.00  0.00    +0.337 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -8.277   0.319   0.675  0.00  0.00    -0.477 OA
ATOM     19  H   LIG    1       -8.855  -0.063   1.368  0.00  0.00    +0.295 HD
ENDBRANCH  17  18
ENDBRANCH  10  17
ENDBRANCH   8  12
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  20
ATOM     20  O   LIG    1        3.670  -1.973   0.149  0.00  0.00    -0.487 OA
BRANCH  20  21
ATOM     21  C   LIG    1        4.664  -1.409   1.008  0.00  0.00    +0.264 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.178  -0.066   0.535  0.00  0.00    -0.010 A 
ATOM     23  C   LIG    1        5.680   0.856   1.466  0.00  0.00    +0.008 A 
ATOM     24  C   LIG    1        6.183   2.090   1.046  0.00  0.00    +0.015 A 
ATOM     25  C   LIG    1        6.197   2.406  -0.312  0.00  0.00    +0.013 A 
ATOM     26  I   LIG    1        6.943   4.242  -0.938  0.00  0.00    -0.044 I 
ATOM     27  C   LIG    1        5.717   1.496  -1.251  0.00  0.00    +0.015 A 
ATOM     28  C   LIG    1        5.215   0.262  -0.829  0.00  0.00    +0.008 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   4  20
TORSDOF 8