REMARK  Name = BDB003960
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.356  -0.397  -0.803  0.00  0.00    -0.309 N 
ATOM      2  C   LIG    1       -1.388  -0.543   0.214  0.00  0.00    +0.123 C 
ATOM      3  C   LIG    1       -2.700  -0.626  -0.593  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1       -3.718  -1.458   0.183  0.00  0.00    +0.227 C 
ATOM      5  O   LIG    1       -4.186  -2.515  -0.231  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1       -4.044  -1.002   1.434  0.00  0.00    -0.256 N 
ATOM      7  H   LIG    1       -4.367  -1.786   1.995  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1       -5.039  -0.080   1.593  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1       -5.906  -0.280   2.445  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -5.128   1.098   0.654  0.00  0.00    +0.096 C 
ATOM     11  C   LIG    1       -3.796   1.615   0.139  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1       -3.245   0.757  -1.000  0.00  0.00    +0.018 C 
ATOM     13  C   LIG    1       -2.212  -1.385  -1.849  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -0.801  -0.854  -2.107  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   1  20
ATOM     15  C   LIG    1        5.484   0.409   0.796  0.00  0.00    +0.121 A 
ATOM     16  C   LIG    1        4.770   0.237  -0.394  0.00  0.00    +0.063 A 
ATOM     17  C   LIG    1        3.373   0.077  -0.317  0.00  0.00    +0.044 A 
ATOM     18  C   LIG    1        2.690   0.086   0.896  0.00  0.00    +0.081 A 
ATOM     19  N   LIG    1        1.321  -0.082   0.806  0.00  0.00    -0.225 NA
ATOM     20  C   LIG    1        0.942  -0.228  -0.445  0.00  0.00    +0.162 A 
ATOM     21  C   LIG    1        3.425   0.261   2.084  0.00  0.00    +0.032 A 
ATOM     22  S   LIG    1        2.238  -0.149  -1.586  0.00  0.00    -0.052 S 
ATOM     23  C   LIG    1        4.813   0.421   2.019  0.00  0.00    +0.048 A 
BRANCH  15  25
ATOM     24  C   LIG    1        7.581   0.573  -0.319  0.00  0.00    +0.277 C 
ATOM     25  O   LIG    1        6.839   0.577   0.895  0.00  0.00    -0.495 OA
ENDBRANCH  15  25
ENDBRANCH   1  20
TORSDOF 2