REMARK  Name = BDB039702
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.686   0.093  -0.917  0.00  0.00    +0.192 A 
ATOM      2  O   LIG    1        0.088   0.155   0.317  0.00  0.00    -0.450 OA
ATOM      3  C   LIG    1       -1.256   0.082   0.132  0.00  0.00    +0.138 A 
ATOM      4  C   LIG    1       -1.550  -0.026  -1.218  0.00  0.00    +0.021 A 
ATOM      5  C   LIG    1       -2.896  -0.107  -1.605  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -3.883  -0.075  -0.605  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -3.564   0.031   0.763  0.00  0.00    +0.037 A 
ATOM      8  C   LIG    1       -2.213   0.114   1.144  0.00  0.00    +0.070 A 
ATOM      9  C   LIG    1       -0.298  -0.018  -1.888  0.00  0.00    +0.063 A 
ENDROOT
BRANCH   1  12
ATOM     10  N   LIG    1        2.656  -0.089  -2.237  0.00  0.00    -0.179 N 
ATOM     11  H   LIG    1        2.084  -0.377  -3.019  0.00  0.00    +0.177 HD
ATOM     12  C   LIG    1        2.134   0.155  -0.963  0.00  0.00    +0.298 C 
ATOM     13  O   LIG    1        2.845   0.366   0.008  0.00  0.00    -0.265 OA
BRANCH  10  14
ATOM     14  S   LIG    1        4.263   0.059  -2.634  0.00  0.00    +0.078 S 
ATOM     15  O   LIG    1        4.665   1.413  -2.333  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        4.339  -0.439  -3.995  0.00  0.00    -0.150 OA
BRANCH  14  18
ATOM     17  C   LIG    1        5.943  -0.797  -0.583  0.00  0.00    +0.147 A 
ATOM     18  C   LIG    1        5.060  -1.144  -1.606  0.00  0.00    +0.150 A 
ATOM     19  C   LIG    1        4.779  -2.497  -1.866  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1        5.374  -3.498  -1.098  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        6.259  -3.153  -0.080  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1        6.550  -1.810   0.170  0.00  0.00    +0.047 A 
BRANCH  17  23
ATOM     23  O   LIG    1        6.278   0.508  -0.368  0.00  0.00    -0.490 OA
BRANCH  23  25
ATOM     24  C   LIG    1        5.861   2.439   0.972  0.00  0.00    +0.048 C 
ATOM     25  C   LIG    1        6.058   0.935   0.981  0.00  0.00    +0.226 C 
ENDBRANCH  23  25
ENDBRANCH  17  23
ENDBRANCH  14  18
ENDBRANCH  10  14
ENDBRANCH   1  12
BRANCH   7  26
ATOM     26  N   LIG    1       -4.589   0.068   1.752  0.00  0.00    -0.303 N 
ATOM     27  C   LIG    1       -4.508  -1.057   2.693  0.00  0.00    +0.135 C 
BRANCH  26  28
ATOM     28  C   LIG    1       -5.854   0.684   1.582  0.00  0.00    +0.034 A 
ATOM     29  C   LIG    1       -7.058   0.127   2.039  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -8.283   0.781   1.854  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -8.329   2.014   1.213  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.151   2.595   0.758  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -5.932   1.938   0.944  0.00  0.00    +0.023 A 
ENDBRANCH  26  28
ENDBRANCH   7  26
TORSDOF 7