REMARK  Name = BDB039747
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.032  -0.555   1.296  0.00  0.00    +0.075 S 
ATOM      2  O   LIG    1       -2.481   0.748   0.864  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.363  -1.068   2.610  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -2.497  -1.817   0.131  0.00  0.00    +0.116 A 
ATOM      5  C   LIG    1       -3.732  -1.763  -0.544  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -4.014  -2.780  -1.478  0.00  0.00    +0.010 A 
ATOM      7  C   LIG    1       -3.114  -3.820  -1.720  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.912  -3.873  -1.024  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -1.603  -2.879  -0.097  0.00  0.00    +0.029 A 
BRANCH   5  10
ATOM     10  C   LIG    1       -4.760  -0.743  -0.303  0.00  0.00    -0.016 A 
ATOM     11  C   LIG    1       -5.539  -0.771   0.863  0.00  0.00    +0.009 A 
ATOM     12  C   LIG    1       -6.516   0.202   1.092  0.00  0.00    +0.006 A 
ATOM     13  C   LIG    1       -6.743   1.215   0.154  0.00  0.00    -0.022 A 
ATOM     14  C   LIG    1       -5.968   1.248  -1.011  0.00  0.00    +0.006 A 
ATOM     15  C   LIG    1       -4.991   0.275  -1.240  0.00  0.00    +0.009 A 
BRANCH  13  16
ATOM     16  C   LIG    1       -7.753   2.295   0.428  0.00  0.00    +0.191 C 
BRANCH  16  17
ATOM     17  O   LIG    1       -7.158   3.366   1.149  0.00  0.00    -0.390 OA
ATOM     18  H   LIG    1       -6.209   3.168   1.242  0.00  0.00    +0.210 HD
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   5  10
ENDBRANCH   1   4
BRANCH   1  20
ATOM     19  C   LIG    1        0.378  -0.098   0.162  0.00  0.00    +0.298 C 
ATOM     20  N   LIG    1       -0.371  -0.513   1.270  0.00  0.00    -0.179 N 
ATOM     21  H   LIG    1        0.044  -0.725   2.168  0.00  0.00    +0.177 HD
ATOM     22  O   LIG    1       -0.121   0.044  -0.944  0.00  0.00    -0.265 OA
BRANCH  19  28
ATOM     23  C   LIG    1        6.281   0.765  -0.193  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        5.048   0.618  -0.859  0.00  0.00    +0.070 A 
ATOM     25  C   LIG    1        3.894   0.413  -0.100  0.00  0.00    +0.138 A 
ATOM     26  C   LIG    1        3.874   0.330   1.280  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        2.515   0.120   1.637  0.00  0.00    +0.063 A 
ATOM     28  C   LIG    1        1.785   0.085   0.459  0.00  0.00    +0.192 A 
ATOM     29  C   LIG    1        5.087   0.457   1.966  0.00  0.00    +0.013 A 
ATOM     30  O   LIG    1        2.639   0.268  -0.599  0.00  0.00    -0.450 OA
ATOM     31  C   LIG    1        6.262   0.665   1.216  0.00  0.00    +0.024 A 
BRANCH  23  33
ATOM     32  C   LIG    1        8.605   1.583  -0.194  0.00  0.00    +0.129 C 
ATOM     33  N   LIG    1        7.482   0.957  -0.894  0.00  0.00    -0.336 N 
ATOM     34  C   LIG    1        7.436   1.192  -2.337  0.00  0.00    +0.129 C 
ENDBRANCH  23  33
ENDBRANCH  19  28
ENDBRANCH   1  20
TORSDOF 7