REMARK  Name = BDB039027
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.934  -3.308   0.712  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        4.566  -1.974   0.679  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.139  -1.678   0.624  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.807  -0.243   0.299  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.811   0.740   0.147  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        3.474   2.062  -0.168  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        2.142   2.462  -0.318  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        1.151   1.488  -0.150  0.00  0.00    +0.069 A 
ATOM      9  N   LIG    1       -0.230   1.503  -0.230  0.00  0.00    -0.323 N 
ATOM     10  C   LIG    1       -0.686   0.235   0.092  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        0.328  -0.582   0.293  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        5.263   0.347   0.267  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.465   0.168   0.158  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        5.444  -0.901   1.126  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        4.154  -4.238   0.546  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -2.134  -0.179   0.187  0.00  0.00    +0.058 C 
ATOM     17  C   LIG    1       -2.333  -1.288   1.236  0.00  0.00    +0.028 C 
ATOM     18  C   LIG    1       -2.284  -2.671   0.600  0.00  0.00    +0.110 C 
ATOM     19  N   LIG    1       -3.391  -2.841  -0.393  0.00  0.00    -0.181 NA
ATOM     20  C   LIG    1       -3.813  -1.584  -1.067  0.00  0.00    +0.110 C 
ATOM     21  C   LIG    1       -2.644  -0.617  -1.195  0.00  0.00    +0.028 C 
BRANCH  19  22
ATOM     22  S   LIG    1       -4.647  -3.881   0.103  0.00  0.00    +0.029 S 
ATOM     23  O   LIG    1       -5.603  -3.090   0.849  0.00  0.00    -0.158 OA
ATOM     24  O   LIG    1       -4.054  -5.071   0.673  0.00  0.00    -0.158 OA
ATOM     25  C   LIG    1       -5.381  -4.344  -1.452  0.00  0.00    +0.215 C 
ENDBRANCH  19  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        6.681  -4.844   0.981  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        6.264  -3.479   0.947  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -1.069   2.655  -0.572  0.00  0.00    +0.107 C 
ATOM     29  C   LIG    1       -0.744   3.222  -1.959  0.00  0.00    +0.033 C 
BRANCH  28  30
ATOM     30  C   LIG    1       -1.031   3.705   0.543  0.00  0.00    +0.168 C 
BRANCH  30  31
ATOM     31  N   LIG    1       -2.055   4.722   0.391  0.00  0.00    -0.268 N 
ATOM     32  N   LIG    1       -3.354   4.361   0.396  0.00  0.00    -0.178 NA
ATOM     33  C   LIG    1       -4.001   5.524   0.249  0.00  0.00    +0.154 A 
ATOM     34  C   LIG    1       -3.118   6.613   0.143  0.00  0.00    +0.078 A 
ATOM     35 CL   LIG    1       -3.539   8.237  -0.056  0.00  0.00    -0.080 Cl
ATOM     36  C   LIG    1       -1.863   6.064   0.238  0.00  0.00    +0.128 A 
ENDBRANCH  30  31
ENDBRANCH  28  30
ENDBRANCH   9  28
TORSDOF 6