REMARK  Name = BDB039785
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.017  -0.180  -2.243  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.260  -0.696  -1.406  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.162   0.575  -2.300  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.411   1.348  -3.212  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.033   0.346  -1.161  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.120   1.169  -1.014  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.782   0.787   0.110  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.142  -0.285   0.703  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.693  -0.816   1.873  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.864  -0.226   2.391  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.509   0.880   1.794  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.944   1.383   0.605  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.020  -0.571  -0.119  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.684   1.419   2.342  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.928   1.247   3.774  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.263   2.622   1.745  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.243  -0.009  -3.351  0.00  0.00    +0.080 S 
ATOM     18  O   LIG    1       -2.739   1.347  -3.277  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.755  -0.614  -4.571  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.658  -1.415  -1.406  0.00  0.00    +0.149 A 
ATOM     21  C   LIG    1       -3.570  -1.031  -2.753  0.00  0.00    +0.168 A 
ATOM     22  C   LIG    1       -4.560  -1.460  -3.650  0.00  0.00    +0.071 A 
ATOM     23 CL   LIG    1       -4.674  -0.945  -5.296  0.00  0.00    -0.081 Cl
ATOM     24  C   LIG    1       -5.574  -2.324  -3.213  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1       -5.613  -2.760  -1.892  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -4.657  -2.306  -0.990  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -2.734  -0.986  -0.486  0.00  0.00    -0.487 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -2.825   1.197   0.518  0.00  0.00    +0.051 C 
ATOM     29  C   LIG    1       -3.311  -0.246   0.612  0.00  0.00    +0.167 C 
ATOM     30  C   LIG    1       -2.830  -0.890   1.907  0.00  0.00    +0.051 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6