REMARK  Name = BDB039837
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.196   2.230   0.908  0.00  0.00    +0.080 S 
ATOM      2  O   LIG    1       -1.916   3.340   1.791  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -3.212   2.407  -0.107  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -2.612   0.779   3.221  0.00  0.00    +0.149 A 
ATOM      5  C   LIG    1       -2.614   0.756   1.816  0.00  0.00    +0.176 A 
ATOM      6  C   LIG    1       -2.985  -0.443   1.170  0.00  0.00    +0.136 A 
ATOM      7  C   LIG    1       -3.275  -1.594   1.934  0.00  0.00    +0.031 A 
ATOM      8  C   LIG    1       -3.227  -1.560   3.323  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1       -2.895  -0.376   3.963  0.00  0.00    +0.048 A 
BRANCH   6  10
ATOM     10  S   LIG    1       -3.076  -0.652  -0.603  0.00  0.00    +0.062 S 
ATOM     11  O   LIG    1       -3.211  -2.069  -0.877  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1       -1.982   0.076  -1.213  0.00  0.00    -0.153 OA
BRANCH  10  13
ATOM     13  N   LIG    1       -4.556   0.066  -1.018  0.00  0.00    -0.183 NA
ATOM     14  C   LIG    1       -5.773  -0.584  -0.491  0.00  0.00    +0.131 C 
ATOM     15  C   LIG    1       -4.684   0.390  -2.454  0.00  0.00    +0.131 C 
ENDBRANCH  10  13
ENDBRANCH   6  10
BRANCH   4  17
ATOM     16  C   LIG    1       -3.397   2.577   4.435  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       -2.250   1.881   3.945  0.00  0.00    -0.493 OA
ENDBRANCH   4  17
ENDBRANCH   1   5
BRANCH   1  18
ATOM     18  N   LIG    1       -0.786   1.847   0.126  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1       -0.978   1.531  -0.827  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1        0.376   1.398   0.765  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1        0.470   1.332   1.982  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1        1.415   0.988  -0.159  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1        2.553   0.429   0.366  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1        3.380   0.122  -0.668  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        2.793   0.472  -1.872  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        3.507   0.230  -3.052  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        4.779  -0.364  -2.954  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        5.363  -0.731  -1.724  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        4.641  -0.464  -0.547  0.00  0.00    +0.070 A 
ATOM     30  C   LIG    1        1.532   1.032  -1.540  0.00  0.00    +0.063 A 
BRANCH  28  31
ATOM     31  N   LIG    1        6.648  -1.312  -1.713  0.00  0.00    -0.336 N 
ATOM     32  C   LIG    1        7.352  -1.396  -0.434  0.00  0.00    +0.129 C 
ATOM     33  C   LIG    1        6.772  -2.511  -2.549  0.00  0.00    +0.129 C 
ENDBRANCH  28  31
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 7