REMARK  Name = BDB039877
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.642   2.730   0.131  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.186   3.261  -1.103  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.653   3.533   1.335  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -2.448   1.189   0.445  0.00  0.00    +0.150 A 
ATOM      5  C   LIG    1       -2.435   0.182  -0.515  0.00  0.00    +0.147 A 
ATOM      6  C   LIG    1       -3.051  -1.035  -0.241  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1       -3.705  -1.233   0.981  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1       -3.749  -0.228   1.962  0.00  0.00    -0.040 A 
ATOM      9  C   LIG    1       -3.102   0.990   1.669  0.00  0.00    +0.036 A 
BRANCH   8  10
ATOM     10  C   LIG    1       -4.448  -0.419   3.320  0.00  0.00    -0.013 C 
ATOM     11  C   LIG    1       -3.416  -0.277   4.459  0.00  0.00    +0.015 C 
ATOM     12  C   LIG    1       -5.548   0.650   3.494  0.00  0.00    +0.015 C 
ATOM     13  C   LIG    1       -5.124  -1.799   3.485  0.00  0.00    +0.015 C 
ENDBRANCH   8  10
BRANCH   5  14
ATOM     14  O   LIG    1       -1.765   0.344  -1.700  0.00  0.00    -0.487 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -2.620   0.526  -2.855  0.00  0.00    +0.174 C 
ATOM     16  C   LIG    1       -2.968  -0.745  -3.671  0.00  0.00    +0.045 C 
ATOM     17  C   LIG    1       -2.806   0.103  -4.945  0.00  0.00    +0.007 C 
ATOM     18  C   LIG    1       -1.890   1.031  -4.127  0.00  0.00    +0.045 C 
ENDBRANCH  14  15
ENDBRANCH   5  14
ENDBRANCH   1   4
BRANCH   1  20
ATOM     19  C   LIG    1        0.726   1.541   0.648  0.00  0.00    +0.298 C 
ATOM     20  N   LIG    1       -0.070   2.317  -0.204  0.00  0.00    -0.179 N 
ATOM     21  H   LIG    1        0.142   2.399  -1.189  0.00  0.00    +0.177 HD
ATOM     22  O   LIG    1        0.351   1.195   1.759  0.00  0.00    -0.265 OA
BRANCH  19  28
ATOM     23  C   LIG    1        6.090  -0.848  -0.470  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        4.980  -0.743   0.392  0.00  0.00    +0.070 A 
ATOM     25  C   LIG    1        3.925   0.097   0.030  0.00  0.00    +0.138 A 
ATOM     26  C   LIG    1        3.894   0.855  -1.126  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        2.659   1.555  -1.100  0.00  0.00    +0.063 A 
ATOM     28  C   LIG    1        2.003   1.182   0.064  0.00  0.00    +0.192 A 
ATOM     29  C   LIG    1        4.993   0.784  -1.990  0.00  0.00    +0.013 A 
ATOM     30  O   LIG    1        2.789   0.291   0.751  0.00  0.00    -0.450 OA
ATOM     31  C   LIG    1        6.066  -0.061  -1.642  0.00  0.00    +0.024 A 
BRANCH  23  33
ATOM     32  C   LIG    1        8.048  -2.123  -1.254  0.00  0.00    +0.129 C 
ATOM     33  N   LIG    1        7.192  -1.661  -0.161  0.00  0.00    -0.336 N 
ATOM     34  C   LIG    1        7.123  -2.546   1.002  0.00  0.00    +0.129 C 
ENDBRANCH  23  33
ENDBRANCH  19  28
ENDBRANCH   1  20
TORSDOF 7