REMARK  Name = BDB054221
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -6.798   0.513   1.107  0.00  0.00    +0.010 C 
ATOM      2  C   LIG    1       -5.954   0.111   0.140  0.00  0.00    -0.045 C 
ATOM      3  C   LIG    1       -4.445  -0.047   0.321  0.00  0.00    +0.028 C 
ATOM      4  C   LIG    1       -3.675   0.933  -0.629  0.00  0.00    -0.004 C 
ATOM      5  C   LIG    1       -2.181   0.762  -0.415  0.00  0.00    -0.063 C 
ATOM      6  C   LIG    1       -1.163   1.345  -1.338  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1        0.132   0.733  -0.815  0.00  0.00    +0.015 C 
ATOM      8  C   LIG    1       -0.088   0.392   0.687  0.00  0.00    -0.007 C 
ATOM      9  C   LIG    1        0.223   1.639   1.538  0.00  0.00    +0.016 C 
ATOM     10  C   LIG    1        0.735  -0.885   1.118  0.00  0.00    +0.002 C 
ATOM     11  C   LIG    1        0.256  -1.486   2.473  0.00  0.00    +0.012 C 
ATOM     12  C   LIG    1       -0.920  -2.446   2.353  0.00  0.00    +0.075 C 
ATOM     13  C   LIG    1       -2.216  -1.870   1.833  0.00  0.00    +0.140 C 
ATOM     14  O   LIG    1       -3.105  -2.647   1.470  0.00  0.00    -0.297 OA
ATOM     15  C   LIG    1       -2.395  -0.352   1.826  0.00  0.00    +0.082 C 
ATOM     16  C   LIG    1       -1.610   0.208   0.673  0.00  0.00    -0.053 C 
ATOM     17  C   LIG    1       -3.999   2.417  -0.319  0.00  0.00    +0.016 C 
ATOM     18  C   LIG    1       -4.096   0.606  -2.087  0.00  0.00    +0.014 C 
ATOM     19  C   LIG    1       -5.616   0.641  -2.296  0.00  0.00    +0.037 C 
ATOM     20  C   LIG    1       -3.896   0.022   1.763  0.00  0.00    +0.024 C 
ATOM     21  C   LIG    1       -6.373  -0.221  -1.283  0.00  0.00    +0.140 C 
ENDROOT
BRANCH  10  22
ATOM     22  C   LIG    1        2.314  -0.793   1.161  0.00  0.00    -0.010 C 
ATOM     23  C   LIG    1        2.891   0.054   2.307  0.00  0.00    +0.008 C 
BRANCH  22  24
ATOM     24  C   LIG    1        2.970  -0.421  -0.185  0.00  0.00    +0.004 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.481  -0.711  -0.225  0.00  0.00    +0.004 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.101  -0.532  -1.631  0.00  0.00    -0.011 C 
ATOM     27  C   LIG    1        4.914   0.902  -2.149  0.00  0.00    +0.008 C 
BRANCH  26  28
ATOM     28  C   LIG    1        6.599  -0.950  -1.704  0.00  0.00    -0.014 C 
ATOM     29  C   LIG    1        6.792  -2.449  -1.455  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1        7.514  -0.152  -0.769  0.00  0.00    +0.007 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH  10  22
BRANCH  21  31
ATOM     31  O   LIG    1       -7.768  -0.031  -1.484  0.00  0.00    -0.388 OA
ATOM     32  H   LIG    1       -8.213  -0.675  -0.907  0.00  0.00    +0.210 HD
ENDBRANCH  21  31
TORSDOF 6