REMARK  Name = BDB060987
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.866   0.190   2.604  0.00  0.00    +0.059 S 
ATOM      2  O   LIG    1       -1.258   1.569   2.779  0.00  0.00    -0.153 OA
ATOM      3  O   LIG    1       -0.845  -0.713   3.736  0.00  0.00    -0.153 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1       -4.009  -0.038  -1.694  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -3.236  -0.682  -0.682  0.00  0.00    +0.005 A 
ATOM      6  C   LIG    1       -2.525   0.095   0.284  0.00  0.00    +0.010 A 
ATOM      7  C   LIG    1       -1.794  -0.605   1.296  0.00  0.00    +0.113 A 
ATOM      8  C   LIG    1       -1.765  -2.010   1.335  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1       -2.435  -2.751   0.379  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -2.587   1.505   0.138  0.00  0.00    +0.010 A 
ATOM     11  C   LIG    1       -3.280   2.123  -0.902  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1       -3.155  -2.092  -0.612  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -3.968   1.353  -1.823  0.00  0.00    +0.023 A 
BRANCH   4  14
ATOM     14  N   LIG    1       -4.675  -0.762  -2.710  0.00  0.00    -0.357 N 
ATOM     15  H   LIG    1       -5.378  -0.212  -3.195  0.00  0.00    +0.142 HD
ATOM     16  H   LIG    1       -5.066  -1.639  -2.384  0.00  0.00    +0.142 HD
ENDBRANCH   4  14
ENDBRANCH   1   7
BRANCH   1  17
ATOM     17  N   LIG    1        0.687   0.160   1.985  0.00  0.00    -0.186 NA
ATOM     18  H   LIG    1        1.374  -0.239   2.622  0.00  0.00    +0.148 HD
BRANCH  17  19
ATOM     19  C   LIG    1        1.113   1.232   1.097  0.00  0.00    +0.141 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.329   0.813   0.308  0.00  0.00    -0.032 A 
ATOM     21  C   LIG    1        2.196  -0.078  -0.766  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1        3.316  -0.486  -1.493  0.00  0.00    +0.012 A 
ATOM     23  C   LIG    1        4.595  -0.021  -1.151  0.00  0.00    +0.055 A 
ATOM     24  C   LIG    1        4.726   0.869  -0.075  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        3.605   1.278   0.652  0.00  0.00    +0.005 A 
BRANCH  23  26
ATOM     26  C   LIG    1        5.803  -0.444  -1.949  0.00  0.00    +0.417 C 
ATOM     27  F   LIG    1        6.947  -0.481  -1.208  0.00  0.00    -0.166 F 
ATOM     28  F   LIG    1        6.059   0.399  -2.987  0.00  0.00    -0.166 F 
ATOM     29  F   LIG    1        5.678  -1.685  -2.497  0.00  0.00    -0.166 F 
ENDBRANCH  23  26
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH   1  17
TORSDOF 6