REMARK  Name = BDB001717
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.854   1.196  -0.631  0.00  0.00    +0.081 C 
ATOM      2  C   LIG    1        0.795   2.518  -1.332  0.00  0.00    +0.208 C 
ATOM      3  O   LIG    1        1.711   2.859  -2.078  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -0.375   3.381  -1.115  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -1.426   2.968  -0.298  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -2.525   3.824  -0.113  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1       -2.567   5.072  -0.741  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.515   5.476  -1.558  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -1.399   1.638   0.377  0.00  0.00    +0.095 C 
ATOM     10  N   LIG    1       -2.417   1.330   1.113  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1       -0.420   4.634  -1.746  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -0.189   0.812   0.116  0.00  0.00    +0.057 C 
ENDROOT
BRANCH  10  13
ATOM     13  S   LIG    1       -2.589  -0.034   1.968  0.00  0.00    +0.099 S 
ATOM     14  O   LIG    1       -3.831   0.042   2.711  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1       -1.346  -0.328   2.656  0.00  0.00    -0.146 OA
BRANCH  13  16
ATOM     16  C   LIG    1       -2.841  -1.306   0.744  0.00  0.00    +0.112 A 
ATOM     17  C   LIG    1       -3.784  -1.096  -0.267  0.00  0.00    +0.029 A 
ATOM     18  C   LIG    1       -3.964  -2.071  -1.248  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -3.204  -3.242  -1.214  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -2.267  -3.447  -0.199  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -2.082  -2.478   0.787  0.00  0.00    +0.029 A 
ENDBRANCH  13  16
ENDBRANCH  10  13
BRANCH   1  22
ATOM     22  N   LIG    1        1.992   0.456  -0.915  0.00  0.00    -0.311 N 
ATOM     23  H   LIG    1        2.581   0.921  -1.612  0.00  0.00    +0.152 HD
BRANCH  22  27
ATOM     24  C   LIG    1        4.111  -2.468   1.297  0.00  0.00    +0.059 A 
ATOM     25  C   LIG    1        4.338  -2.283  -0.069  0.00  0.00    +0.017 A 
ATOM     26  C   LIG    1        3.634  -1.298  -0.770  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        2.695  -0.475  -0.128  0.00  0.00    +0.031 A 
ATOM     28  C   LIG    1        2.474  -0.676   1.239  0.00  0.00    +0.024 A 
ATOM     29  C   LIG    1        3.176  -1.660   1.950  0.00  0.00    +0.017 A 
BRANCH  24  31
ATOM     30  O   LIG    1        5.698  -4.265   1.500  0.00  0.00    -0.245 OA
ATOM     31  C   LIG    1        4.876  -3.522   2.004  0.00  0.00    +0.337 C 
BRANCH  31  32
ATOM     32  O   LIG    1        4.574  -3.599   3.312  0.00  0.00    -0.477 OA
ATOM     33  H   LIG    1        5.145  -4.322   3.645  0.00  0.00    +0.295 HD
ENDBRANCH  31  32
ENDBRANCH  24  31
ENDBRANCH  22  27
ENDBRANCH   1  22
TORSDOF 6