REMARK  Name = BDB054924
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.066  -2.425   0.800  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -1.226  -1.485   0.013  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1       -1.642  -0.555  -0.922  0.00  0.00    +0.097 A 
ATOM      4  S   LIG    1       -0.284   0.206  -1.633  0.00  0.00    -0.062 S 
ATOM      5  C   LIG    1        0.766  -0.701  -0.615  0.00  0.00    +0.109 A 
ATOM      6  N   LIG    1        0.148  -1.528   0.207  0.00  0.00    -0.243 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -2.971  -0.211  -1.378  0.00  0.00    +0.255 C 
ATOM      8  N   LIG    1       -3.882   0.265  -0.426  0.00  0.00    -0.297 N 
ATOM      9  C   LIG    1       -3.505   0.757   0.903  0.00  0.00    +0.108 C 
ATOM     10  C   LIG    1       -4.342   1.965   1.315  0.00  0.00    +0.019 C 
ATOM     11  C   LIG    1       -5.839   1.654   1.314  0.00  0.00    +0.003 C 
ATOM     12  C   LIG    1       -6.222   0.562   0.316  0.00  0.00    +0.019 C 
ATOM     13  C   LIG    1       -5.257   0.501  -0.861  0.00  0.00    +0.108 C 
ATOM     14  O   LIG    1       -3.300  -0.338  -2.558  0.00  0.00    -0.269 OA
ENDBRANCH   3   7
BRANCH   5  15
ATOM     15  C   LIG    1        2.232  -0.535  -0.649  0.00  0.00    +0.009 A 
ATOM     16  C   LIG    1        2.992  -1.030   0.423  0.00  0.00    +0.045 A 
ATOM     17  C   LIG    1        4.390  -0.900   0.428  0.00  0.00    +0.151 A 
ATOM     18  C   LIG    1        5.060  -0.271  -0.622  0.00  0.00    +0.118 A 
ATOM     19  C   LIG    1        4.316   0.207  -1.705  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1        2.919   0.073  -1.714  0.00  0.00    +0.012 A 
BRANCH  18  21
ATOM     21  S   LIG    1        6.813  -0.024  -0.563  0.00  0.00    -0.004 S 
ATOM     22  O   LIG    1        7.141   0.306   0.809  0.00  0.00    -0.170 OA
ATOM     23  O   LIG    1        7.410  -1.147  -1.254  0.00  0.00    -0.170 OA
ATOM     24  C   LIG    1        7.157   1.435  -1.506  0.00  0.00    +0.200 C 
ENDBRANCH  18  21
BRANCH  17  25
ATOM     25  N   LIG    1        5.097  -1.495   1.546  0.00  0.00    +0.058 N 
ATOM     26  O   LIG    1        5.854  -2.439   1.290  0.00  0.00    -0.126 OA
ATOM     27  O   LIG    1        4.827  -1.058   2.672  0.00  0.00    -0.126 OA
ENDBRANCH  17  25
ENDBRANCH   5  15
TORSDOF 4