REMARK  Name = BDB039895
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.987  -1.457   1.312  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.372  -1.555   2.111  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.424  -1.383   0.028  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -2.034  -1.658  -0.994  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.039  -0.950   0.053  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.677  -1.032  -1.115  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.933  -0.578  -0.864  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.050  -0.194   0.459  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.287   0.304   0.897  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1        4.375   0.393  -0.008  0.00  0.00    -0.029 A 
ATOM     11  C   LIG    1        4.210   0.016  -1.362  0.00  0.00    +0.036 A 
ATOM     12  C   LIG    1        5.675   0.913   0.548  0.00  0.00    +0.045 C 
ATOM     13  C   LIG    1        2.966  -0.495  -1.790  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.779  -0.430   1.045  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.205   0.086  -2.351  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.017  -1.126  -2.438  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        5.917   1.347  -2.514  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -3.514  -2.001   1.662  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -4.155  -2.638   0.538  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.333  -2.720   2.910  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.429   0.587   1.220  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -4.429  -0.533   2.051  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -5.163  -0.511   3.248  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -5.876   0.632   3.616  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -5.851   1.759   2.798  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.122   1.739   1.609  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -3.697   0.646   0.069  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -3.796   1.000  -2.295  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -4.528   0.447  -1.086  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6