REMARK  Name = BDB001174
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.856  -1.538  -1.308  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.943  -1.137  -0.325  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1       -0.238  -1.867  -0.148  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1       -0.522  -2.984  -0.939  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        0.378  -3.367  -1.931  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        1.560  -2.644  -2.118  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   8
ATOM      7  O   LIG    1        3.599  -0.806  -2.679  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1        3.136  -0.806  -1.545  0.00  0.00    +0.248 C 
ATOM      9  N   LIG    1        3.689  -0.211  -0.428  0.00  0.00    -0.281 N 
ATOM     10  H   LIG    1        3.236  -0.381   0.469  0.00  0.00    +0.155 HD
BRANCH   9  11
ATOM     11  C   LIG    1        4.865   0.571  -0.328  0.00  0.00    +0.048 A 
ATOM     12  C   LIG    1        5.274   1.068   0.933  0.00  0.00    +0.081 A 
ATOM     13  C   LIG    1        6.444   1.842   1.038  0.00  0.00    +0.032 A 
ATOM     14  C   LIG    1        7.202   2.126  -0.093  0.00  0.00    +0.019 A 
ATOM     15 BR   LIG    1        8.771   3.168   0.060  0.00  0.00    -0.050 Br
ATOM     16  C   LIG    1        6.807   1.649  -1.336  0.00  0.00    +0.017 A 
ATOM     17  C   LIG    1        5.646   0.877  -1.451  0.00  0.00    +0.025 A 
BRANCH  12  18
ATOM     18  C   LIG    1        4.544   0.845   2.215  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1        4.894   1.255   3.307  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1        3.404   0.134   2.095  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1        3.059   0.114   3.018  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  12  18
ENDBRANCH   9  11
ENDBRANCH   1   8
BRANCH   3  22
ATOM     22  S   LIG    1       -1.387  -1.395   1.121  0.00  0.00    +0.061 S 
ATOM     23  O   LIG    1       -1.733  -2.600   1.843  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1       -0.850  -0.238   1.807  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1       -2.738  -0.889   0.234  0.00  0.00    -0.172 NA
ATOM     26  C   LIG    1       -4.017  -0.987   0.991  0.00  0.00    +0.144 C 
ATOM     27  C   LIG    1       -5.093  -0.004   0.592  0.00  0.00    -0.028 A 
ATOM     28  C   LIG    1       -4.727   1.265   0.116  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1       -5.708   2.221  -0.164  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -7.055   1.909   0.015  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -7.425   0.648   0.482  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -3.263   1.551  -0.061  0.00  0.00    +0.052 C 
ATOM     33  C   LIG    1       -6.449  -0.303   0.779  0.00  0.00    +0.005 A 
ATOM     34  C   LIG    1       -2.577   0.311  -0.630  0.00  0.00    +0.114 C 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6