REMARK  Name = BDB060100
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.278   1.523  -0.878  0.00  0.00    -0.174 NA
ENDROOT
BRANCH   1   2
ATOM      2  S   LIG    1        2.374   1.070  -2.094  0.00  0.00    +0.061 S 
ATOM      3  O   LIG    1        3.684   1.582  -1.748  0.00  0.00    -0.153 OA
ATOM      4  O   LIG    1        1.787   1.373  -3.382  0.00  0.00    -0.153 OA
BRANCH   2   5
ATOM      5  C   LIG    1        2.453  -0.701  -1.948  0.00  0.00    +0.107 A 
ATOM      6  C   LIG    1        1.617  -1.495  -2.741  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1        1.670  -2.884  -2.619  0.00  0.00    +0.061 A 
ATOM      8 CL   LIG    1        0.576  -3.816  -3.578  0.00  0.00    -0.082 Cl
ATOM      9  C   LIG    1        2.580  -3.476  -1.732  0.00  0.00    +0.059 A 
ATOM     10 CL   LIG    1        2.693  -5.188  -1.528  0.00  0.00    -0.082 Cl
ATOM     11  C   LIG    1        3.439  -2.674  -0.971  0.00  0.00    +0.023 A 
ATOM     12  C   LIG    1        3.380  -1.284  -1.080  0.00  0.00    +0.030 A 
ENDBRANCH   2   5
ENDBRANCH   1   2
BRANCH   1  13
ATOM     13  C   LIG    1        1.764   1.553   0.519  0.00  0.00    +0.112 C 
BRANCH  13  15
ATOM     14  C   LIG    1        1.589   2.702   2.747  0.00  0.00    +0.008 C 
ATOM     15  C   LIG    1        1.224   2.787   1.264  0.00  0.00    -0.001 C 
ATOM     16  C   LIG    1        1.770   4.085   0.665  0.00  0.00    +0.008 C 
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   1  17
ATOM     17  C   LIG    1       -0.176   1.244  -1.122  0.00  0.00    +0.142 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -0.831   0.224  -0.164  0.00  0.00    +0.151 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -0.107  -1.020  -0.200  0.00  0.00    -0.389 OA
ATOM     20  H   LIG    1       -0.465  -1.570   0.520  0.00  0.00    +0.210 HD
ENDBRANCH  18  19
BRANCH  18  21
ATOM     21  C   LIG    1       -2.330  -0.004  -0.537  0.00  0.00    +0.111 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.052  -0.772   0.566  0.00  0.00    -0.028 A 
ATOM     23  C   LIG    1       -3.701  -0.055   1.586  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -4.347  -0.721   2.629  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -4.352  -2.113   2.671  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -3.712  -2.840   1.671  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -3.065  -2.176   0.626  0.00  0.00    +0.005 A 
ENDBRANCH  21  22
BRANCH  21  28
ATOM     28  N   LIG    1       -2.477  -0.649  -1.848  0.00  0.00    -0.322 NA
ATOM     29  H   LIG    1       -3.437  -0.974  -1.962  0.00  0.00    +0.119 HD
ATOM     30  H   LIG    1       -1.874  -1.472  -1.885  0.00  0.00    +0.119 HD
ENDBRANCH  21  28
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10