REMARK  Name = BDB039787
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.758   0.695   1.590  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.275   0.490   2.455  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.092   0.860   0.370  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.695   1.019  -0.681  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.349   0.748   0.483  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.073   0.663  -0.679  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.387   0.564  -0.344  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.533   0.583   1.031  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.827   0.497   1.556  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.909   0.386   0.660  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.758   0.350  -0.743  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.447   0.459  -1.247  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.221   0.705   1.560  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.871   0.257  -1.594  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        8.106  -0.326  -1.071  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.662   0.104  -3.033  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.323   1.201   1.861  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -2.415   2.531   1.303  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.503   0.952   3.279  0.00  0.00    -0.150 OA
BRANCH  17  24
ATOM     20  C   LIG    1       -7.878  -1.016  -0.797  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -6.914  -0.137  -0.046  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1       -5.548  -0.482   0.126  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1       -4.712   0.414   0.841  0.00  0.00    +0.098 A 
ATOM     24  C   LIG    1       -3.366   0.067   0.994  0.00  0.00    +0.134 A 
ATOM     25  C   LIG    1       -2.843  -1.139   0.505  0.00  0.00    +0.031 A 
ATOM     26  C   LIG    1       -3.665  -2.012  -0.190  0.00  0.00    +0.003 A 
ATOM     27  N   LIG    1       -5.208   1.552   1.368  0.00  0.00    -0.253 NA
ATOM     28  C   LIG    1       -6.507   1.857   1.190  0.00  0.00    +0.112 A 
ATOM     29  C   LIG    1       -5.002  -1.683  -0.383  0.00  0.00    +0.010 A 
ATOM     30  C   LIG    1       -7.388   1.058   0.498  0.00  0.00    +0.023 A 
ENDBRANCH  17  24
ENDBRANCH   1  17
TORSDOF 4