REMARK  Name = BDB054220
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -6.290   1.829   1.026  0.00  0.00    +0.010 C 
ATOM      2  C   LIG    1       -5.668   0.638   0.932  0.00  0.00    -0.045 C 
ATOM      3  C   LIG    1       -4.158   0.453   0.721  0.00  0.00    +0.024 C 
ATOM      4  C   LIG    1       -3.874  -0.320  -0.605  0.00  0.00    -0.020 C 
ATOM      5  C   LIG    1       -2.364  -0.702  -0.674  0.00  0.00    +0.029 C 
ATOM      6  C   LIG    1       -1.341   0.267  -0.020  0.00  0.00    +0.091 C 
ATOM      7  C   LIG    1       -1.823   1.498   0.772  0.00  0.00    +0.089 C 
ATOM      8  C   LIG    1       -1.311   1.506   2.222  0.00  0.00    +0.139 C 
ATOM      9  O   LIG    1       -2.072   1.572   3.191  0.00  0.00    -0.297 OA
ATOM     10  C   LIG    1        0.192   1.468   2.461  0.00  0.00    +0.077 C 
ATOM     11  C   LIG    1        1.044   1.391   1.196  0.00  0.00    +0.043 C 
ATOM     12  C   LIG    1        0.736   0.133   0.336  0.00  0.00    +0.081 C 
ATOM     13  O   LIG    1       -0.463  -0.548   0.867  0.00  0.00    -0.364 OA
ATOM     14  C   LIG    1       -0.105   0.364  -1.001  0.00  0.00    +0.027 C 
ATOM     15  C   LIG    1        0.101   1.626  -1.830  0.00  0.00    +0.017 C 
ATOM     16  C   LIG    1       -0.310  -0.858  -1.929  0.00  0.00    +0.013 C 
ATOM     17  C   LIG    1       -1.817  -0.936  -2.093  0.00  0.00    +0.007 C 
ATOM     18  C   LIG    1       -4.324   0.509  -1.840  0.00  0.00    +0.012 C 
ATOM     19  C   LIG    1       -4.697  -1.651  -0.603  0.00  0.00    +0.010 C 
ATOM     20  C   LIG    1       -6.186  -1.460  -0.312  0.00  0.00    +0.036 C 
ATOM     21  C   LIG    1       -3.333   1.745   0.735  0.00  0.00    +0.022 C 
ATOM     22  C   LIG    1       -6.401  -0.690   0.988  0.00  0.00    +0.140 C 
ENDROOT
BRANCH  12  23
ATOM     23  C   LIG    1        1.923  -0.873   0.282  0.00  0.00    +0.019 C 
ATOM     24  C   LIG    1        2.358  -1.294   1.688  0.00  0.00    +0.010 C 
BRANCH  23  25
ATOM     25  C   LIG    1        3.061  -0.297  -0.588  0.00  0.00    +0.006 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.264  -1.226  -0.810  0.00  0.00    +0.004 C 
BRANCH  26  27
ATOM     27  C   LIG    1        5.409  -1.165   0.233  0.00  0.00    -0.011 C 
ATOM     28  C   LIG    1        6.479  -2.194  -0.169  0.00  0.00    +0.008 C 
BRANCH  27  29
ATOM     29  C   LIG    1        5.994   0.259   0.467  0.00  0.00    -0.014 C 
ATOM     30  C   LIG    1        6.531   0.928  -0.801  0.00  0.00    +0.007 C 
ATOM     31  C   LIG    1        7.080   0.265   1.550  0.00  0.00    +0.007 C 
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH  12  23
BRANCH  22  32
ATOM     32  O   LIG    1       -7.799  -0.523   1.186  0.00  0.00    -0.388 OA
ATOM     33  H   LIG    1       -7.899  -0.124   2.067  0.00  0.00    +0.210 HD
ENDBRANCH  22  32
TORSDOF 6