REMARK  Name = BDB054921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.906  -0.114  -0.577  0.00  0.00    +0.110 A 
ATOM      2  S   LIG    1       -0.264   1.144  -0.485  0.00  0.00    -0.062 S 
ATOM      3  C   LIG    1       -1.509  -0.016  -0.272  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1       -0.973  -1.289  -0.303  0.00  0.00    +0.091 A 
ATOM      5  N   LIG    1        0.407  -1.329  -0.466  0.00  0.00    -0.238 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -2.885   0.416  -0.203  0.00  0.00    +0.255 C 
ATOM      7  N   LIG    1       -3.297   1.102   0.949  0.00  0.00    -0.297 N 
ATOM      8  C   LIG    1       -2.495   1.234   2.169  0.00  0.00    +0.108 C 
ATOM      9  C   LIG    1       -3.370   1.260   3.418  0.00  0.00    +0.019 C 
ATOM     10  C   LIG    1       -4.393   2.394   3.380  0.00  0.00    +0.003 C 
ATOM     11  C   LIG    1       -4.801   2.786   1.960  0.00  0.00    +0.019 C 
ATOM     12  C   LIG    1       -4.662   1.625   0.983  0.00  0.00    +0.108 C 
ATOM     13  O   LIG    1       -3.675   0.186  -1.118  0.00  0.00    -0.269 OA
ENDBRANCH   3   6
BRANCH   1  17
ATOM     14  C   LIG    1        5.148   0.550  -1.053  0.00  0.00    +0.118 A 
ATOM     15  C   LIG    1        4.251   1.597  -1.260  0.00  0.00    +0.151 A 
ATOM     16  C   LIG    1        2.862   1.412  -1.116  0.00  0.00    +0.045 A 
ATOM     17  C   LIG    1        2.348   0.160  -0.748  0.00  0.00    +0.009 A 
ATOM     18  C   LIG    1        3.263  -0.889  -0.542  0.00  0.00    +0.012 A 
ATOM     19  C   LIG    1        4.644  -0.701  -0.681  0.00  0.00    +0.030 A 
BRANCH  14  21
ATOM     20  C   LIG    1        7.387   0.490  -2.765  0.00  0.00    +0.200 C 
ATOM     21  S   LIG    1        6.910   0.770  -1.080  0.00  0.00    -0.004 S 
ATOM     22  O   LIG    1        7.473  -0.308  -0.288  0.00  0.00    -0.170 OA
ATOM     23  O   LIG    1        7.181   2.145  -0.716  0.00  0.00    -0.170 OA
ENDBRANCH  14  21
BRANCH  15  24
ATOM     24  N   LIG    1        4.686   2.906  -1.710  0.00  0.00    +0.058 N 
ATOM     25  O   LIG    1        4.360   3.877  -1.018  0.00  0.00    -0.126 OA
ATOM     26  O   LIG    1        5.269   2.946  -2.801  0.00  0.00    -0.126 OA
ENDBRANCH  15  24
ENDBRANCH   1  17
BRANCH   4  27
ATOM     27  C   LIG    1       -1.725  -2.535  -0.193  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -2.788  -2.691   0.708  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1       -3.475  -3.905   0.790  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -3.101  -4.978  -0.017  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -2.037  -4.841  -0.905  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -1.350  -3.627  -0.989  0.00  0.00    +0.010 A 
ENDBRANCH   4  27
TORSDOF 5