REMARK  Name = BDB045379
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.123  -1.706   1.282  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1        0.666  -2.881   1.314  0.00  0.00    +0.008 A 
ATOM      3  C   LIG    1        2.051  -2.768   1.041  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1        2.848  -3.934   1.070  0.00  0.00    +0.012 A 
ATOM      5  C   LIG    1        2.306  -5.185   1.355  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.950  -5.301   1.621  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        2.599  -1.497   0.747  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.803  -0.342   0.703  0.00  0.00    +0.059 A 
ATOM      9  C   LIG    1        0.140  -4.163   1.602  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        0.440  -0.463   0.978  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1       -1.534  -1.736   1.517  0.00  0.00    -0.216 N 
ATOM     12  H   LIG    1       -1.865  -2.222   2.349  0.00  0.00    +0.174 HD
BRANCH  11  13
ATOM     13  S   LIG    1       -2.559  -2.014   0.199  0.00  0.00    +0.072 S 
ATOM     14  O   LIG    1       -1.953  -2.974  -0.698  0.00  0.00    -0.150 OA
ATOM     15  O   LIG    1       -3.869  -2.255   0.766  0.00  0.00    -0.150 OA
BRANCH  13  19
ATOM     16  C   LIG    1       -2.685   2.055  -1.890  0.00  0.00    -0.045 A 
ATOM     17  C   LIG    1       -3.531   1.784  -0.801  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1       -3.497   0.544  -0.160  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1       -2.606  -0.433  -0.605  0.00  0.00    +0.109 A 
ATOM     20  C   LIG    1       -1.774  -0.193  -1.701  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1       -1.809   1.051  -2.333  0.00  0.00    +0.006 A 
BRANCH  16  23
ATOM     22  C   LIG    1       -3.259   3.286  -4.010  0.00  0.00    +0.012 C 
ATOM     23  C   LIG    1       -2.748   3.411  -2.572  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1       -1.402   4.134  -2.533  0.00  0.00    +0.012 C 
ENDBRANCH  16  23
ENDBRANCH  13  19
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   7  25
ATOM     25  O   LIG    1        3.950  -1.430   0.498  0.00  0.00    -0.505 OA
ATOM     26  H   LIG    1        4.269  -0.575   0.852  0.00  0.00    +0.292 HD
ENDBRANCH   7  25
BRANCH   8  27
ATOM     27  S   LIG    1        2.390   1.269   0.199  0.00  0.00    -0.045 S 
BRANCH  27  28
ATOM     28  C   LIG    1        3.506   1.696   1.463  0.00  0.00    +0.213 A 
ATOM     29  N   LIG    1        3.518   2.905   2.028  0.00  0.00    -0.145 NA
ATOM     30  N   LIG    1        4.554   2.797   2.873  0.00  0.00    -0.264 N 
ATOM     31  H   LIG    1        4.809   3.588   3.456  0.00  0.00    +0.190 HD
ATOM     32  C   LIG    1        5.133   1.570   2.784  0.00  0.00    +0.217 A 
ATOM     33  N   LIG    1        4.499   0.849   1.888  0.00  0.00    -0.209 NA
ENDBRANCH  27  28
ENDBRANCH   8  27
TORSDOF 7