REMARK  Name = BDB050821
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.303   0.594  -1.007  0.00  0.00    -0.036 A 
ATOM      2  C   LIG    1       -3.575  -0.774  -1.280  0.00  0.00    -0.011 A 
ATOM      3  C   LIG    1       -2.498  -1.703  -1.283  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1       -2.779  -3.064  -1.546  0.00  0.00    +0.012 A 
ATOM      5  C   LIG    1       -4.072  -3.515  -1.804  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -5.122  -2.612  -1.808  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -1.176  -1.255  -1.028  0.00  0.00    +0.128 A 
ATOM      8  C   LIG    1       -0.935   0.094  -0.764  0.00  0.00    +0.046 A 
ATOM      9  C   LIG    1       -4.876  -1.262  -1.551  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -1.986   1.006  -0.755  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -4.394   1.649  -0.942  0.00  0.00    +0.079 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.162   1.618   0.385  0.00  0.00    +0.230 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -3.922   1.368   2.403  0.00  0.00    +0.195 C 
ATOM     14  O   LIG    1       -4.402   2.284   1.420  0.00  0.00    -0.368 OA
ENDBRANCH  12  14
BRANCH  12  15
ATOM     15  C   LIG    1       -6.460   2.406   0.211  0.00  0.00    +0.334 C 
ATOM     16  O   LIG    1       -7.367   2.094  -0.546  0.00  0.00    -0.248 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -6.500   3.513   0.996  0.00  0.00    -0.479 OA
ATOM     18  H   LIG    1       -5.654   3.547   1.503  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH  11  12
ENDBRANCH   1  11
BRANCH   7  19
ATOM     19  O   LIG    1       -0.197  -2.221  -1.041  0.00  0.00    -0.491 OA
BRANCH  19  20
ATOM     20  C   LIG    1        1.175  -1.825  -0.989  0.00  0.00    +0.235 C 
BRANCH  20  21
ATOM     21  C   LIG    1        1.664  -1.767   0.456  0.00  0.00    +0.100 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.072  -1.312   0.547  0.00  0.00    +0.086 A 
ATOM     23  C   LIG    1        4.222  -2.035   0.778  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1        4.530  -3.455   1.022  0.00  0.00    +0.088 C 
ATOM     25  O   LIG    1        5.273  -1.163   0.772  0.00  0.00    -0.440 OA
ATOM     26  C   LIG    1        4.703   0.060   0.530  0.00  0.00    +0.228 A 
ATOM     27  N   LIG    1        3.390   0.018   0.386  0.00  0.00    -0.214 NA
BRANCH  26  28
ATOM     28  C   LIG    1        5.603   1.208   0.463  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1        5.079   2.486   0.213  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1        5.916   3.603   0.143  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        7.289   3.456   0.322  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        7.827   2.195   0.572  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        6.989   1.078   0.641  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 10