REMARK  Name = BDB048228
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.778   3.866   1.613  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -2.862   3.151   1.260  0.00  0.00    +0.260 A 
ATOM      3  C   LIG    1       -2.974   1.755   0.846  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -4.063   0.929   0.754  0.00  0.00    -0.029 A 
ATOM      5  C   LIG    1       -5.493   1.200   1.087  0.00  0.00    +0.036 C 
ATOM      6  C   LIG    1       -6.190   0.035   0.368  0.00  0.00    +0.009 C 
ATOM      7  C   LIG    1       -5.193  -1.132   0.345  0.00  0.00    +0.038 C 
ATOM      8  C   LIG    1       -3.881  -0.395   0.328  0.00  0.00    -0.020 A 
ATOM      9  C   LIG    1       -2.593  -0.843  -0.001  0.00  0.00    +0.052 A 
ATOM     10  C   LIG    1       -1.462  -0.010   0.081  0.00  0.00    +0.021 A 
ATOM     11  C   LIG    1       -0.330  -0.799  -0.311  0.00  0.00    +0.009 A 
ATOM     12  C   LIG    1       -0.803  -2.072  -0.636  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        0.032  -3.107  -1.071  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1        1.401  -2.841  -1.177  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1        1.924  -1.583  -0.858  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1        1.059  -0.565  -0.418  0.00  0.00    +0.020 A 
ATOM     17  N   LIG    1       -2.162  -2.071  -0.434  0.00  0.00    -0.354 N 
ATOM     18  H   LIG    1       -2.762  -2.869  -0.584  0.00  0.00    +0.166 HD
ATOM     19  C   LIG    1       -1.700   1.307   0.509  0.00  0.00    +0.062 A 
ATOM     20  C   LIG    1       -0.791   2.436   0.692  0.00  0.00    +0.260 A 
ATOM     21  O   LIG    1        0.399   2.469   0.455  0.00  0.00    -0.267 OA
ATOM     22  N   LIG    1       -1.546   3.471   1.158  0.00  0.00    -0.289 N 
ATOM     23  H   LIG    1       -1.172   4.385   1.355  0.00  0.00    +0.172 HD
ENDROOT
BRANCH  15  24
ATOM     24  C   LIG    1        3.353  -1.308  -0.957  0.00  0.00    +0.079 A 
ATOM     25  N   LIG    1        3.978  -0.439  -0.078  0.00  0.00    -0.236 NA
ATOM     26  C   LIG    1        5.259  -0.337  -0.361  0.00  0.00    +0.147 A 
ATOM     27  S   LIG    1        5.783  -1.274  -1.705  0.00  0.00    -0.072 S 
ATOM     28  C   LIG    1        4.184  -1.853  -1.917  0.00  0.00    +0.075 A 
BRANCH  26  29
ATOM     29  C   LIG    1        6.148   0.494   0.402  0.00  0.00    +0.192 A 
ATOM     30  O   LIG    1        5.726   1.200   1.502  0.00  0.00    -0.353 OA
ATOM     31  N   LIG    1        6.781   1.911   2.051  0.00  0.00    -0.086 NA
ATOM     32  C   LIG    1        7.830   1.635   1.280  0.00  0.00    +0.157 A 
ATOM     33  C   LIG    1        7.497   0.756   0.236  0.00  0.00    +0.074 A 
ENDBRANCH  26  29
ENDBRANCH  15  24
TORSDOF 2