REMARK  Name = BDB001189
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.556   0.635  -0.702  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.526   0.191  -1.472  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        1.528   1.093  -1.838  0.00  0.00    +0.112 A 
ATOM      4  C   LIG    1        1.453   2.437  -1.461  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        0.380   2.875  -0.686  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -0.619   1.977  -0.299  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -2.874   0.139  -0.181  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -3.019   1.112  -0.451  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -1.593  -0.362  -0.303  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -1.239  -1.524  -0.142  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1       -7.709  -2.580   1.354  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -6.443  -1.866   0.983  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1       -6.470  -0.520   0.603  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -5.290   0.147   0.222  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1       -4.056  -0.545   0.206  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1       -4.047  -1.894   0.578  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -5.226  -2.548   0.956  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1       -5.351   1.586  -0.158  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -4.393   2.280  -0.457  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -6.597   2.093  -0.151  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -6.487   3.028  -0.425  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  14  18
ENDBRANCH   7  15
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1        2.901   0.540  -2.812  0.00  0.00    +0.084 S 
ATOM     23  O   LIG    1        3.156   1.545  -3.828  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1        2.723  -0.859  -3.148  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  N   LIG    1        4.216   0.607  -1.730  0.00  0.00    -0.218 N 
ATOM     26  C   LIG    1        4.400  -0.237  -0.652  0.00  0.00    +0.072 A 
ATOM     27  C   LIG    1        5.494   0.279   0.063  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1        5.934  -0.379   1.239  0.00  0.00    -0.041 A 
ATOM     29  C   LIG    1        5.241  -1.533   1.651  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        4.160  -2.028   0.931  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        7.094   0.090   2.076  0.00  0.00    +0.044 C 
ATOM     32  C   LIG    1        5.935   1.450  -0.626  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1        3.723  -1.393  -0.231  0.00  0.00    +0.028 A 
ATOM     34  C   LIG    1        5.117   1.640  -1.714  0.00  0.00    +0.113 A 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6