REMARK  Name = BDB054915
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.352   1.704   2.450  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -0.563   0.666   1.736  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1       -0.994  -0.573   1.299  0.00  0.00    +0.097 A 
ATOM      4  S   LIG    1        0.317  -1.447   0.636  0.00  0.00    -0.062 S 
ATOM      5  C   LIG    1        1.359  -0.102   0.901  0.00  0.00    +0.109 A 
ATOM      6  N   LIG    1        0.773   0.933   1.474  0.00  0.00    -0.243 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -2.298  -1.193   1.380  0.00  0.00    +0.255 C 
ATOM      8  N   LIG    1       -3.362  -0.551   0.734  0.00  0.00    -0.297 N 
ATOM      9  C   LIG    1       -3.200   0.494  -0.282  0.00  0.00    +0.108 C 
ATOM     10  C   LIG    1       -4.239   0.361  -1.391  0.00  0.00    +0.022 C 
ATOM     11  C   LIG    1       -5.673   0.461  -0.845  0.00  0.00    -0.011 C 
ATOM     12  C   LIG    1       -6.650  -0.234  -1.794  0.00  0.00    +0.007 C 
ATOM     13  C   LIG    1       -5.789  -0.092   0.586  0.00  0.00    +0.022 C 
ATOM     14  C   LIG    1       -4.701  -1.113   0.904  0.00  0.00    +0.108 C 
ATOM     15  O   LIG    1       -2.477  -2.240   2.002  0.00  0.00    -0.269 OA
ENDBRANCH   3   7
BRANCH   5  16
ATOM     16  C   LIG    1        2.790  -0.127   0.533  0.00  0.00    +0.009 A 
ATOM     17  C   LIG    1        3.360  -1.102  -0.298  0.00  0.00    +0.045 A 
ATOM     18  C   LIG    1        4.732  -1.055  -0.612  0.00  0.00    +0.151 A 
ATOM     19  C   LIG    1        5.556  -0.046  -0.116  0.00  0.00    +0.118 A 
ATOM     20  C   LIG    1        4.998   0.925   0.721  0.00  0.00    +0.030 A 
ATOM     21  C   LIG    1        3.632   0.886   1.029  0.00  0.00    +0.012 A 
BRANCH  19  22
ATOM     22  S   LIG    1        7.313  -0.023  -0.372  0.00  0.00    -0.004 S 
ATOM     23  O   LIG    1        7.877   0.770   0.705  0.00  0.00    -0.170 OA
ATOM     24  O   LIG    1        7.745  -1.391  -0.558  0.00  0.00    -0.170 OA
ATOM     25  C   LIG    1        7.551   0.888  -1.876  0.00  0.00    +0.200 C 
ENDBRANCH  19  22
BRANCH  18  26
ATOM     26  N   LIG    1        5.218  -2.057  -1.542  0.00  0.00    +0.058 N 
ATOM     27  O   LIG    1        5.654  -1.637  -2.621  0.00  0.00    -0.126 OA
ATOM     28  O   LIG    1        5.072  -3.242  -1.223  0.00  0.00    -0.126 OA
ENDBRANCH  18  26
ENDBRANCH   5  16
TORSDOF 4