REMARK  Name = BDB023248
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.048  -0.312   2.589  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.055  -1.268   2.257  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.147   0.609   2.037  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.335   1.817   2.054  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.000  -0.030   1.421  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.798   0.733   0.606  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.791  -0.065   0.133  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.653  -1.349   0.634  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.602  -2.303   0.247  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.638  -1.944  -0.620  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.750  -0.638  -1.122  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.525  -3.562   0.700  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.811   0.333  -0.731  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.503  -1.322   1.465  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.813  -0.293  -1.985  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        5.853   0.788  -2.930  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.077   0.097  -3.539  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.555  -1.167  -2.849  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.559   0.128   3.139  0.00  0.00    +0.080 S 
ATOM     20  O   LIG    1       -2.325   1.012   4.261  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.282  -1.115   3.329  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -3.995   2.188   2.016  0.00  0.00    +0.148 A 
ATOM     23  C   LIG    1       -3.311   0.986   1.770  0.00  0.00    +0.171 A 
ATOM     24  C   LIG    1       -3.154   0.500   0.443  0.00  0.00    +0.060 A 
ATOM     25  C   LIG    1       -3.671   1.298  -0.596  0.00  0.00    +0.025 A 
ATOM     26  C   LIG    1       -4.349   2.492  -0.346  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -4.529   2.926   0.959  0.00  0.00    +0.048 A 
BRANCH  24  28
ATOM     28  N   LIG    1       -2.549  -0.737   0.164  0.00  0.00    -0.324 N 
ATOM     29  C   LIG    1       -3.459  -1.903   0.338  0.00  0.00    +0.133 C 
ATOM     30  C   LIG    1       -4.087  -2.346  -0.989  0.00  0.00    +0.178 C 
ATOM     31  O   LIG    1       -3.076  -2.631  -1.966  0.00  0.00    -0.377 OA
ATOM     32  C   LIG    1       -2.328  -1.445  -2.259  0.00  0.00    +0.178 C 
ATOM     33  C   LIG    1       -1.647  -0.869  -1.007  0.00  0.00    +0.133 C 
ENDBRANCH  24  28
BRANCH  22  35
ATOM     34  C   LIG    1       -3.487   3.781   3.608  0.00  0.00    +0.277 C 
ATOM     35  O   LIG    1       -4.259   2.620   3.288  0.00  0.00    -0.493 OA
ENDBRANCH  22  35
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6