REMARK  Name = BDB052591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.858   1.796  -0.405  0.00  0.00    +0.193 A 
ATOM      2  N   LIG    1       -0.439   1.478  -0.484  0.00  0.00    -0.186 NA
ATOM      3  C   LIG    1       -0.713   0.194  -0.785  0.00  0.00    +0.235 A 
ATOM      4  C   LIG    1        0.257  -0.761  -1.014  0.00  0.00    +0.160 A 
ATOM      5  C   LIG    1        1.576  -0.340  -0.914  0.00  0.00    +0.141 A 
ATOM      6  N   LIG    1        1.868   0.942  -0.619  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -0.187   4.014   0.827  0.00  0.00    +0.093 C 
ATOM      8  S   LIG    1        1.310   3.471  -0.028  0.00  0.00    -0.089 S 
ENDBRANCH   1   8
BRANCH   4   9
ATOM      9  C   LIG    1       -0.119  -2.146  -1.315  0.00  0.00    +0.345 C 
ATOM     10  O   LIG    1       -0.982  -2.806  -0.768  0.00  0.00    -0.245 OA
BRANCH   9  11
ATOM     11  O   LIG    1        0.589  -2.645  -2.351  0.00  0.00    -0.477 OA
ATOM     12  H   LIG    1        0.211  -3.544  -2.467  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   4   9
BRANCH   5  13
ATOM     13  N   LIG    1        2.631  -1.262  -1.049  0.00  0.00    -0.324 N 
ATOM     14  H   LIG    1        2.474  -1.822  -1.887  0.00  0.00    +0.148 HD
BRANCH  13  15
ATOM     15  C   LIG    1        3.990  -0.740  -0.978  0.00  0.00    +0.138 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.471  -0.661   0.453  0.00  0.00    -0.030 A 
ATOM     17  C   LIG    1        4.723   0.580   1.056  0.00  0.00    +0.005 A 
ATOM     18  C   LIG    1        5.173   0.650   2.375  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1        5.374  -0.519   3.107  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        5.121  -1.758   2.523  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        4.670  -1.830   1.204  0.00  0.00    +0.005 A 
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   3  22
ATOM     22  O   LIG    1       -2.034  -0.166  -0.945  0.00  0.00    -0.471 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -2.965   0.793  -0.441  0.00  0.00    +0.266 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.365   0.225  -0.515  0.00  0.00    -0.010 A 
ATOM     25  C   LIG    1       -5.447   1.058  -0.833  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -6.748   0.551  -0.868  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -6.982  -0.791  -0.577  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -5.918  -1.627  -0.247  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -4.617  -1.122  -0.211  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 9