REMARK  Name = BDB050493
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.847  -0.239  -0.461  0.00  0.00    +0.109 A 
ATOM      2  C   LIG    1       -1.525   0.285  -1.564  0.00  0.00    +0.029 A 
ATOM      3  C   LIG    1       -2.209   1.496  -1.441  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -2.223   2.185  -0.219  0.00  0.00    -0.046 A 
ATOM      5  C   LIG    1       -1.548   1.640   0.882  0.00  0.00    +0.005 A 
ATOM      6  C   LIG    1       -0.870   0.426   0.767  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1       -0.032  -1.809  -0.591  0.00  0.00    +0.076 S 
ATOM      8  O   LIG    1       -0.549  -2.469  -1.775  0.00  0.00    -0.150 OA
ATOM      9  O   LIG    1       -0.066  -2.468   0.695  0.00  0.00    -0.150 OA
BRANCH   7  12
ATOM     10  O   LIG    1        2.136  -0.295   0.927  0.00  0.00    -0.251 OA
ATOM     11  C   LIG    1        2.422  -0.742  -0.171  0.00  0.00    +0.319 C 
ATOM     12  N   LIG    1        1.532  -1.415  -0.986  0.00  0.00    -0.169 N 
ATOM     13  H   LIG    1        1.780  -1.700  -1.922  0.00  0.00    +0.178 HD
ATOM     14  N   LIG    1        3.656  -0.627  -0.746  0.00  0.00    -0.295 N 
ATOM     15  H   LIG    1        3.841  -1.196  -1.557  0.00  0.00    +0.151 HD
BRANCH  14  16
ATOM     16  C   LIG    1        4.794  -0.076  -0.017  0.00  0.00    +0.074 C 
ATOM     17  C   LIG    1        5.381  -1.111   0.949  0.00  0.00    +0.022 C 
ATOM     18  C   LIG    1        5.998  -2.312   0.227  0.00  0.00    +0.002 C 
ATOM     19  C   LIG    1        6.627  -1.964  -1.123  0.00  0.00    +0.000 C 
ATOM     20  C   LIG    1        7.041  -0.502  -1.203  0.00  0.00    +0.002 C 
ATOM     21  C   LIG    1        5.860   0.450  -0.993  0.00  0.00    +0.022 C 
ENDBRANCH  14  16
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   4  22
ATOM     22  C   LIG    1       -2.995   3.477  -0.077  0.00  0.00    +0.052 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.488   3.251   0.185  0.00  0.00    +0.110 C 
BRANCH  23  24
ATOM     24  N   LIG    1       -4.692   2.678   1.518  0.00  0.00    -0.190 NA
ATOM     25  H   LIG    1       -4.421   3.205   2.345  0.00  0.00    +0.148 HD
BRANCH  24  26
ATOM     26  S   LIG    1       -5.949   1.604   1.774  0.00  0.00    +0.058 S 
ATOM     27  O   LIG    1       -6.076   1.465   3.208  0.00  0.00    -0.153 OA
ATOM     28  O   LIG    1       -7.062   2.016   0.948  0.00  0.00    -0.153 OA
BRANCH  26  29
ATOM     29  C   LIG    1       -5.286   0.085   1.139  0.00  0.00    +0.105 A 
ATOM     30  C   LIG    1       -4.355  -0.629   1.900  0.00  0.00    +0.029 A 
ATOM     31  C   LIG    1       -3.850  -1.837   1.414  0.00  0.00    +0.017 A 
ATOM     32  C   LIG    1       -4.289  -2.325   0.183  0.00  0.00    +0.018 A 
ATOM     33 BR   LIG    1       -3.628  -3.974  -0.461  0.00  0.00    -0.050 Br
ATOM     34  C   LIG    1       -5.224  -1.616  -0.573  0.00  0.00    +0.017 A 
ATOM     35  C   LIG    1       -5.730  -0.406  -0.093  0.00  0.00    +0.029 A 
ENDBRANCH  26  29
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 8