REMARK  Name = BDB057317
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.932  -0.491  -1.161  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        2.021  -0.609  -2.027  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        3.307  -0.836  -1.531  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        3.524  -0.938  -0.153  0.00  0.00    -0.046 A 
ATOM      5  C   LIG    1        2.432  -0.803   0.714  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        1.145  -0.576   0.213  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.264  -0.247  -1.775  0.00  0.00    -0.489 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.471  -0.559  -1.066  0.00  0.00    +0.265 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -2.193   0.741  -0.673  0.00  0.00    +0.182 C 
BRANCH   9  12
ATOM     10  C   LIG    1       -5.936   0.040  -0.360  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1       -4.675   0.334  -0.889  0.00  0.00    +0.052 A 
ATOM     12  C   LIG    1       -3.546   0.455  -0.061  0.00  0.00    -0.012 A 
ATOM     13  C   LIG    1       -3.706   0.268   1.318  0.00  0.00    +0.006 A 
ATOM     14  C   LIG    1       -4.961  -0.024   1.852  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1       -6.074  -0.139   1.016  0.00  0.00    +0.045 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -8.245  -0.311  -0.798  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1       -6.936  -0.049  -1.288  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   9  12
BRANCH   9  18
ATOM     18  O   LIG    1       -1.394   1.497   0.243  0.00  0.00    -0.384 OA
ATOM     19  H   LIG    1       -0.570   1.701  -0.236  0.00  0.00    +0.210 HD
ENDBRANCH   9  18
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  20
ATOM     20  C   LIG    1        4.912  -1.170   0.395  0.00  0.00    +0.059 C 
BRANCH  20  21
ATOM     21  C   LIG    1        5.572   0.099   0.939  0.00  0.00    +0.146 C 
ATOM     22  C   LIG    1        6.846  -0.242   1.684  0.00  0.00    +0.234 C 
ATOM     23  O   LIG    1        6.947  -1.111   2.541  0.00  0.00    -0.274 OA
ATOM     24  N   LIG    1        7.892   0.540   1.299  0.00  0.00    -0.246 N 
ATOM     25  H   LIG    1        8.810   0.396   1.689  0.00  0.00    +0.158 HD
ATOM     26  C   LIG    1        7.748   1.310   0.196  0.00  0.00    +0.279 C 
ATOM     27  O   LIG    1        8.641   1.929  -0.355  0.00  0.00    -0.263 OA
ATOM     28  S   LIG    1        6.101   1.262  -0.370  0.00  0.00    -0.054 S 
ENDBRANCH  20  21
ENDBRANCH   4  20
TORSDOF 8