REMARK  Name = BDB053782
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.738  -0.236   1.427  0.00  0.00    +0.095 A 
ATOM      2  N   LIG    1        1.329   0.281   0.260  0.00  0.00    -0.164 NA
ATOM      3  N   LIG    1       -0.026   0.328   0.319  0.00  0.00    -0.212 N 
ATOM      4  C   LIG    1       -0.487  -0.155   1.545  0.00  0.00    +0.157 A 
ATOM      5  N   LIG    1       -1.811  -0.191   1.868  0.00  0.00    -0.234 NA
ATOM      6  C   LIG    1       -2.624   0.225   0.943  0.00  0.00    +0.142 A 
ATOM      7  C   LIG    1       -2.254   0.696  -0.417  0.00  0.00    +0.137 A 
ATOM      8  C   LIG    1       -0.927   0.776  -0.671  0.00  0.00    +0.101 A 
ATOM      9  C   LIG    1        0.628  -0.522   2.257  0.00  0.00    +0.078 A 
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        5.920  -0.815   2.243  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1        5.500  -0.230   1.048  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1        4.139  -0.042   0.784  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1        3.166  -0.437   1.713  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1        3.597  -1.025   2.911  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1        4.962  -1.213   3.174  0.00  0.00    +0.046 A 
BRANCH  10  17
ATOM     16  C   LIG    1        7.752  -1.527   3.579  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1        7.274  -0.941   2.375  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   1  13
BRANCH   8  18
ATOM     18  C   LIG    1       -0.380   1.314  -1.934  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        0.177   0.453  -2.888  0.00  0.00    +0.010 A 
ATOM     20  C   LIG    1        0.694   0.962  -4.081  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        0.661   2.333  -4.327  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        0.116   3.199  -3.380  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1       -0.400   2.693  -2.186  0.00  0.00    +0.010 A 
ENDBRANCH   8  18
BRANCH   7  24
ATOM     24  S   LIG    1       -3.464   1.191  -1.541  0.00  0.00    +0.029 S 
ATOM     25  O   LIG    1       -3.172   0.702  -2.875  0.00  0.00    -0.164 OA
ATOM     26  O   LIG    1       -3.745   2.599  -1.317  0.00  0.00    -0.164 OA
BRANCH  24  27
ATOM     27  C   LIG    1       -4.933   0.296  -1.058  0.00  0.00    +0.094 A 
ATOM     28  C   LIG    1       -5.994   0.969  -0.443  0.00  0.00    +0.027 A 
ATOM     29  C   LIG    1       -7.130   0.253  -0.069  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1       -7.209  -1.118  -0.321  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -6.156  -1.780  -0.955  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -5.015  -1.074  -1.333  0.00  0.00    +0.027 A 
ENDBRANCH  24  27
ENDBRANCH   7  24
TORSDOF 5