REMARK  Name = BDB039773
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.453   1.709   0.865  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.051   2.629   0.741  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.691   0.544   0.738  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.192  -0.570   0.727  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.729   0.803   0.596  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.538  -0.257   0.271  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.813   0.205   0.187  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.852   1.560   0.459  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.092   2.205   0.417  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.235   1.442   0.103  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.198   0.055  -0.160  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.934  -0.568  -0.127  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.510   1.942   0.723  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.364  -0.657  -0.485  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.651  -0.130  -0.030  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.296  -2.111  -0.623  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.093   1.762   1.098  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -3.421   3.170   0.971  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.419   1.068   2.320  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.306  -0.361  -0.363  0.00  0.00    -0.018 A 
ATOM     21  C   LIG    1       -3.761   0.943  -0.348  0.00  0.00    +0.112 A 
ATOM     22  C   LIG    1       -3.772   1.732  -1.519  0.00  0.00    +0.029 A 
ATOM     23  C   LIG    1       -4.314   1.249  -2.706  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -4.865  -0.022  -2.735  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -4.868  -0.809  -1.580  0.00  0.00    +0.006 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -4.094  -2.768   0.517  0.00  0.00    +0.012 C 
ATOM     27  C   LIG    1       -4.356  -1.289   0.846  0.00  0.00    +0.015 C 
ATOM     28  C   LIG    1       -5.696  -1.143   1.572  0.00  0.00    +0.012 C 
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5