REMARK  Name = BDB041502
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.047   0.388   0.507  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1       -0.408  -0.490   1.498  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -0.024  -1.425   1.582  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.605   1.329   0.081  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        3.609  -0.968   0.104  0.00  0.00    -0.042 A 
ATOM      6  C   LIG    1        3.931  -0.463  -1.176  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1        2.977   0.315  -1.861  0.00  0.00    +0.006 A 
ATOM      8  C   LIG    1        1.729   0.589  -1.299  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        1.400   0.086  -0.039  0.00  0.00    +0.038 A 
ATOM     10  C   LIG    1        2.342  -0.683   0.657  0.00  0.00    +0.017 A 
BRANCH   5  12
ATOM     11  C   LIG    1        5.199  -0.979   2.063  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1        4.570  -1.791   0.939  0.00  0.00    +0.032 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.262  -0.715  -1.858  0.00  0.00    +0.178 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.352   0.057  -1.276  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        7.457  -0.576  -0.826  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        8.250   0.418  -0.420  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        7.673   1.684  -0.627  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.450   1.420  -1.197  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -1.909  -0.387   2.224  0.00  0.00    +0.082 S 
ATOM     20  O   LIG    1       -2.094  -1.658   2.901  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.925   0.847   2.978  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.049  -0.345   0.886  0.00  0.00    +0.192 A 
ATOM     23  C   LIG    1       -4.018   0.635   0.788  0.00  0.00    +0.154 A 
ATOM     24  O   LIG    1       -4.265   1.629   1.701  0.00  0.00    -0.489 OA
ATOM     25  C   LIG    1       -5.085   2.575   0.981  0.00  0.00    +0.240 C 
ATOM     26  C   LIG    1       -5.866   1.806  -0.101  0.00  0.00    +0.028 C 
ATOM     27  C   LIG    1       -7.205   1.289   0.439  0.00  0.00    +0.019 C 
ATOM     28  C   LIG    1       -6.082   2.659  -1.350  0.00  0.00    +0.019 C 
ATOM     29  C   LIG    1       -4.906   0.674  -0.288  0.00  0.00    +0.005 A 
ATOM     30  C   LIG    1       -4.844  -0.269  -1.302  0.00  0.00    +0.011 A 
ATOM     31  C   LIG    1       -3.875  -1.270  -1.216  0.00  0.00    +0.048 A 
ATOM     32  C   LIG    1       -2.998  -1.324  -0.117  0.00  0.00    +0.150 A 
BRANCH  32  33
ATOM     33  O   LIG    1       -2.046  -2.313  -0.081  0.00  0.00    -0.493 OA
ATOM     34  C   LIG    1       -2.646  -3.586   0.179  0.00  0.00    +0.277 C 
ENDBRANCH  32  33
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7