REMARK  Name = BDB044021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.686  -0.713  -0.300  0.00  0.00    -0.017 A 
ATOM      2  C   LIG    1       -1.739  -0.026  -1.076  0.00  0.00    +0.015 A 
ATOM      3  C   LIG    1       -0.732  -0.713  -1.772  0.00  0.00    -0.010 A 
ATOM      4  C   LIG    1       -0.698  -2.112  -1.706  0.00  0.00    +0.007 A 
ATOM      5  C   LIG    1       -1.635  -2.808  -0.943  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.620  -2.112  -0.242  0.00  0.00    +0.008 A 
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1       -2.167   0.204   2.459  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1       -3.480   0.470   1.767  0.00  0.00    -0.042 A 
ATOM      9  C   LIG    1       -3.724   0.024   0.443  0.00  0.00    -0.012 A 
ATOM     10  C   LIG    1       -4.979   0.301  -0.156  0.00  0.00    -0.042 A 
ATOM     11  C   LIG    1       -5.298  -0.148  -1.559  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -5.955   1.007   0.564  0.00  0.00    +0.004 A 
ATOM     13  C   LIG    1       -5.705   1.440   1.863  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -4.477   1.174   2.460  0.00  0.00    +0.004 A 
ENDBRANCH   1   9
BRANCH   3  15
ATOM     15  C   LIG    1        0.267   0.052  -2.611  0.00  0.00    +0.265 C 
BRANCH  15  16
ATOM     16  O   LIG    1        1.590  -0.482  -2.530  0.00  0.00    -0.481 OA
BRANCH  16  17
ATOM     17  C   LIG    1        2.331  -0.153  -1.463  0.00  0.00    +0.159 A 
ATOM     18  S   LIG    1        3.950  -0.725  -1.415  0.00  0.00    -0.057 S 
ATOM     19  C   LIG    1        4.263   0.013   0.094  0.00  0.00    -0.006 A 
ATOM     20  C   LIG    1        3.154   0.681   0.567  0.00  0.00    +0.015 A 
ATOM     21  C   LIG    1        2.047   0.583  -0.327  0.00  0.00    +0.054 A 
BRANCH  19  22
ATOM     22  C   LIG    1        5.610  -0.118   0.737  0.00  0.00    +0.053 C 
BRANCH  22  23
ATOM     23  C   LIG    1        6.558   0.976   0.267  0.00  0.00    +0.125 C 
BRANCH  23  24
ATOM     24  C   LIG    1        7.910   0.767   0.888  0.00  0.00    +0.305 C 
ATOM     25  O   LIG    1        8.199   1.126   2.019  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  O   LIG    1        8.777   0.103   0.093  0.00  0.00    -0.481 OA
ATOM     27  H   LIG    1        8.422  -0.139  -0.783  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 8