REMARK  Name = BDB000245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.534  -1.736  -1.958  0.00  0.00    +0.159 C 
ATOM      2  C   LIG    1        1.002  -1.916  -1.971  0.00  0.00    +0.237 C 
ATOM      3  O   LIG    1        0.311  -1.403  -2.855  0.00  0.00    -0.274 OA
ATOM      4  N   LIG    1        0.408  -2.492  -0.860  0.00  0.00    -0.276 N 
ATOM      5  C   LIG    1        1.138  -3.136   0.217  0.00  0.00    +0.135 C 
ATOM      6  S   LIG    1       -0.089  -3.516   1.518  0.00  0.00    -0.136 S 
ATOM      7  C   LIG    1       -1.506  -3.021   0.507  0.00  0.00    +0.103 C 
ATOM      8  C   LIG    1        1.813  -4.429  -0.243  0.00  0.00    +0.034 C 
ATOM      9  C   LIG    1        2.655  -4.283  -1.514  0.00  0.00    +0.005 C 
ATOM     10  C   LIG    1       -0.935  -2.040  -0.504  0.00  0.00    +0.173 C 
ATOM     11  C   LIG    1        3.399  -2.956  -1.597  0.00  0.00    +0.032 C 
ENDROOT
BRANCH   1  13
ATOM     12  C   LIG    1        3.942   0.134  -1.119  0.00  0.00    +0.230 C 
ATOM     13  N   LIG    1        2.780  -0.601  -1.067  0.00  0.00    -0.303 N 
ATOM     14  H   LIG    1        1.993  -0.230  -0.529  0.00  0.00    +0.149 HD
ATOM     15  O   LIG    1        4.876  -0.152  -1.866  0.00  0.00    -0.274 OA
BRANCH  12  16
ATOM     16  C   LIG    1        3.949   1.371  -0.189  0.00  0.00    +0.137 C 
ATOM     17  C   LIG    1        3.335   2.539  -0.960  0.00  0.00    +0.034 C 
BRANCH  16  19
ATOM     18  C   LIG    1        5.504   2.797   1.068  0.00  0.00    +0.101 C 
ATOM     19  N   LIG    1        5.330   1.594   0.277  0.00  0.00    -0.309 NA
ATOM     20  H   LIG    1        5.949   1.603  -0.538  0.00  0.00    +0.122 HD
ENDBRANCH  16  19
ENDBRANCH  12  16
ENDBRANCH   1  13
BRANCH  10  21
ATOM     21  C   LIG    1       -0.850  -0.595   0.073  0.00  0.00    +0.240 C 
ATOM     22  N   LIG    1       -2.098  -0.021   0.278  0.00  0.00    -0.269 N 
ATOM     23  H   LIG    1       -2.919  -0.504  -0.068  0.00  0.00    +0.156 HD
ATOM     24  O   LIG    1        0.235  -0.056   0.308  0.00  0.00    -0.273 OA
BRANCH  22  25
ATOM     25  C   LIG    1       -2.273   1.285   0.730  0.00  0.00    +0.129 A 
ATOM     26  N   LIG    1       -3.521   1.890   0.923  0.00  0.00    -0.218 N 
ATOM     27  N   LIG    1       -3.398   3.238   1.055  0.00  0.00    -0.170 NA
ATOM     28  C   LIG    1       -2.088   3.450   1.194  0.00  0.00    +0.062 A 
ATOM     29  C   LIG    1       -1.577   4.817   1.451  0.00  0.00    +0.067 C 
ATOM     30  C   LIG    1       -1.347   2.265   1.022  0.00  0.00    +0.068 A 
BRANCH  26  31
ATOM     31  C   LIG    1       -4.814   1.293   1.003  0.00  0.00    +0.067 A 
ATOM     32  C   LIG    1       -5.946   2.080   0.744  0.00  0.00    +0.028 A 
ATOM     33  C   LIG    1       -7.223   1.520   0.812  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1       -7.381   0.180   1.159  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1       -6.264  -0.599   1.455  0.00  0.00    +0.002 A 
ATOM     36  C   LIG    1       -4.982  -0.046   1.385  0.00  0.00    +0.028 A 
ENDBRANCH  26  31
ENDBRANCH  22  25
ENDBRANCH  10  21
TORSDOF 6