REMARK  Name = BDB013553
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.057  -0.524   3.319  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1        0.963  -0.360   2.300  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1        1.226  -0.036   0.956  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        0.144   0.130   0.068  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1       -1.189  -0.036   0.476  0.00  0.00    -0.043 A 
ATOM      6  C   LIG    1       -1.429  -0.373   1.810  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -0.369  -0.527   2.708  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        2.628   0.148   0.405  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1        2.934  -0.861  -0.640  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1        3.494  -0.292  -2.117  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1        3.639  -1.426  -3.005  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1        2.654   0.830  -2.487  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1        5.113   0.347  -1.815  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1        5.885   0.026  -0.700  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1        7.111   0.681  -0.516  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1        7.580   1.611  -1.446  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1        6.817   1.911  -2.568  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1        5.580  -0.833   0.315  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1        5.050  -2.122  -0.015  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1        5.816  -2.868  -1.110  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1        5.584   1.288  -2.749  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1        3.519  -2.126  -0.144  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1       -2.299   0.097  -0.563  0.00  0.00    +0.030 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.360  -1.164  -1.442  0.00  0.00    +0.128 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -2.879  -2.383  -0.719  0.00  0.00    +0.305 C 
ATOM     26  O   LIG    1       -4.048  -2.739  -0.741  0.00  0.00    -0.251 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -1.931  -3.057  -0.031  0.00  0.00    -0.481 OA
ATOM     28  H   LIG    1       -1.057  -2.616  -0.039  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
BRANCH  23  29
ATOM     29  C   LIG    1       -3.669   0.521   0.025  0.00  0.00    +0.009 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -4.692   0.907  -1.052  0.00  0.00    +0.004 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -6.031   1.455  -0.545  0.00  0.00    -0.011 C 
ATOM     32  C   LIG    1       -5.956   2.764   0.238  0.00  0.00    +0.003 C 
ATOM     33  C   LIG    1       -7.328   2.879   0.899  0.00  0.00    +0.000 C 
ATOM     34  C   LIG    1       -7.888   1.457   0.972  0.00  0.00    +0.000 C 
ATOM     35  C   LIG    1       -6.797   0.548   0.415  0.00  0.00    +0.003 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  23  29
ENDBRANCH   5  23
TORSDOF 9