REMARK  Name = BDB003049
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.457   1.105  -0.710  0.00  0.00    +0.100 A 
ATOM      2  C   LIG    1        0.455  -0.050  -0.532  0.00  0.00    +0.202 A 
ATOM      3  O   LIG    1        0.105  -1.060   0.075  0.00  0.00    -0.286 OA
ATOM      4  C   LIG    1        1.825   0.045  -1.099  0.00  0.00    +0.048 A 
ATOM      5  C   LIG    1        2.230   1.230  -1.753  0.00  0.00    +0.053 A 
ATOM      6  C   LIG    1        3.538   1.266  -2.266  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1        4.408   0.178  -2.127  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1        3.985  -0.971  -1.458  0.00  0.00    +0.106 A 
ATOM      9  N   LIG    1        1.323   2.305  -1.868  0.00  0.00    -0.349 N 
ATOM     10  C   LIG    1        1.745   3.520  -2.568  0.00  0.00    +0.149 C 
ATOM     11  C   LIG    1        2.686  -1.054  -0.963  0.00  0.00    +0.042 A 
ATOM     12  C   LIG    1        0.043   2.172  -1.353  0.00  0.00    +0.102 A 
ENDROOT
BRANCH   1  15
ATOM     13  N   LIG    1       -2.309   0.030   0.413  0.00  0.00    -0.308 N 
ATOM     14  H   LIG    1       -1.650  -0.743   0.514  0.00  0.00    +0.149 HD
ATOM     15  C   LIG    1       -1.867   1.161  -0.227  0.00  0.00    +0.249 C 
ATOM     16  O   LIG    1       -2.564   2.157  -0.402  0.00  0.00    -0.270 OA
BRANCH  13  21
ATOM     17  C   LIG    1       -7.298   0.263  -0.197  0.00  0.00    +0.008 C 
ATOM     18  C   LIG    1       -6.155  -0.438   0.548  0.00  0.00    -0.009 C 
ATOM     19  C   LIG    1       -4.781  -0.067  -0.085  0.00  0.00    +0.009 C 
ATOM     20  C   LIG    1       -4.501  -0.970  -1.296  0.00  0.00    +0.009 C 
ATOM     21  C   LIG    1       -3.647  -0.151   0.965  0.00  0.00    +0.076 C 
ATOM     22  C   LIG    1       -3.887   0.789   2.161  0.00  0.00    +0.022 C 
ATOM     23  C   LIG    1       -5.364   1.062   2.438  0.00  0.00    +0.002 C 
ATOM     24  C   LIG    1       -6.230  -0.127   2.055  0.00  0.00    +0.003 C 
ENDBRANCH  13  21
ENDBRANCH   1  15
BRANCH   8  25
ATOM     25  S   LIG    1        5.077  -2.373  -1.323  0.00  0.00    +0.061 S 
ATOM     26  O   LIG    1        4.248  -3.558  -1.269  0.00  0.00    -0.153 OA
ATOM     27  O   LIG    1        6.099  -2.216  -2.336  0.00  0.00    -0.153 OA
BRANCH  25  28
ATOM     28  N   LIG    1        5.802  -2.168   0.178  0.00  0.00    -0.177 NA
ATOM     29  C   LIG    1        5.026  -2.401   1.410  0.00  0.00    +0.109 C 
ATOM     30  C   LIG    1        5.876  -1.752   2.494  0.00  0.00    +0.018 C 
ATOM     31  C   LIG    1        6.445  -0.540   1.781  0.00  0.00    +0.018 C 
ATOM     32  C   LIG    1        6.770  -1.075   0.391  0.00  0.00    +0.109 C 
ENDBRANCH  25  28
ENDBRANCH   8  25
TORSDOF 4