REMARK  Name = BDB023213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.866   0.586  -0.269  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.579   1.503  -0.586  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.050  -0.391   0.141  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.301  -1.514   0.467  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.430   0.050   0.077  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -2.407  -0.889   0.301  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -3.613  -0.271   0.195  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -3.437   1.071  -0.099  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -4.584   1.858  -0.247  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -5.850   1.284  -0.094  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -6.000  -0.076   0.215  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -4.481   3.162  -0.539  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.856  -0.882   0.355  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -2.033   1.274  -0.173  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -7.288  -0.640   0.353  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -8.499   0.037   0.724  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -9.097  -1.350   0.978  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -7.644  -1.821   1.092  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1        2.490   0.526   0.074  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1        2.642   0.065   1.435  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.984   1.825  -0.335  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1        4.592  -0.994  -0.923  0.00  0.00    -0.020 A 
ATOM     23  C   LIG    1        3.224  -0.660  -1.036  0.00  0.00    +0.112 A 
ATOM     24  C   LIG    1        2.440  -1.242  -2.045  0.00  0.00    +0.029 A 
ATOM     25  C   LIG    1        2.996  -2.169  -2.927  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        4.337  -2.514  -2.818  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        5.128  -1.930  -1.829  0.00  0.00    +0.005 A 
BRANCH  22  28
ATOM     28  C   LIG    1        5.543  -0.379   0.081  0.00  0.00    +0.048 C 
BRANCH  28  29
ATOM     29  C   LIG    1        6.290   0.815  -0.499  0.00  0.00    +0.125 C 
BRANCH  29  30
ATOM     30  C   LIG    1        7.257   1.353   0.519  0.00  0.00    +0.307 C 
ATOM     31  O   LIG    1        8.427   1.006   0.600  0.00  0.00    -0.251 OA
BRANCH  30  33
ATOM     32  C   LIG    1        7.484   2.778   2.361  0.00  0.00    +0.280 C 
ATOM     33  O   LIG    1        6.639   2.241   1.343  0.00  0.00    -0.468 OA
ENDBRANCH  30  33
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 8