REMARK  Name = BDB013533
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.657   3.766  -1.042  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -0.461   3.100  -0.418  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1       -0.548   2.147   0.614  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        0.654   1.638   1.155  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1        1.920   1.980   0.650  0.00  0.00    -0.043 A 
ATOM      6  C   LIG    1        1.975   2.881  -0.413  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        0.804   3.437  -0.930  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -1.860   1.628   1.180  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1       -2.424   0.384   0.572  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1       -3.363   0.622  -0.825  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1       -2.519   0.490  -1.993  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1       -4.147   1.823  -0.611  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1       -4.508  -0.725  -0.825  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1       -4.075  -2.045  -0.817  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1       -5.007  -3.081  -0.944  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -6.371  -2.800  -1.024  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -6.810  -1.479  -0.995  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1       -2.772  -2.429  -0.730  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1       -2.131  -2.131   0.519  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1       -2.964  -2.408   1.777  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1       -5.881  -0.441  -0.903  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -1.462  -0.753   0.519  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1        3.155   1.314   1.255  0.00  0.00    +0.030 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.458   2.112   1.055  0.00  0.00    +0.128 C 
BRANCH  24  25
ATOM     25  C   LIG    1        5.583   1.629   1.942  0.00  0.00    +0.305 C 
ATOM     26  O   LIG    1        5.463   0.870   2.889  0.00  0.00    -0.251 OA
BRANCH  25  27
ATOM     27  O   LIG    1        6.777   2.163   1.595  0.00  0.00    -0.481 OA
ATOM     28  H   LIG    1        6.736   2.775   0.836  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
BRANCH  23  29
ATOM     29  C   LIG    1        3.254  -0.165   0.788  0.00  0.00    +0.009 C 
BRANCH  29  30
ATOM     30  C   LIG    1        3.565  -0.360  -0.704  0.00  0.00    +0.003 C 
BRANCH  30  31
ATOM     31  C   LIG    1        3.482  -1.818  -1.202  0.00  0.00    -0.017 C 
ATOM     32  C   LIG    1        4.439  -2.748  -0.457  0.00  0.00    +0.007 C 
ATOM     33  C   LIG    1        2.055  -2.367  -1.156  0.00  0.00    +0.007 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  23  29
ENDBRANCH   5  23
TORSDOF 9