REMARK  Name = BDB051144
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.297  -0.904   0.868  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1       -2.515  -1.512  -0.370  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -3.337  -0.914  -1.329  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -3.947   0.316  -1.064  0.00  0.00    -0.042 A 
ATOM      5  C   LIG    1       -3.726   0.925   0.179  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -2.904   0.321   1.137  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -1.472  -1.602   1.702  0.00  0.00    -0.490 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.341  -1.177   3.059  0.00  0.00    +0.248 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -0.204  -0.163   3.259  0.00  0.00    +0.148 C 
BRANCH   9  11
ATOM     10  C   LIG    1        1.516  -0.060   1.513  0.00  0.00    +0.215 C 
ATOM     11  N   LIG    1        1.089  -0.607   2.723  0.00  0.00    -0.301 N 
ATOM     12  C   LIG    1        1.686  -1.787   3.330  0.00  0.00    +0.132 C 
ATOM     13  O   LIG    1        0.967   0.917   1.002  0.00  0.00    -0.276 OA
BRANCH  10  14
ATOM     14  C   LIG    1        2.729  -0.712   0.861  0.00  0.00    +0.096 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.020  -0.136  -0.526  0.00  0.00    +0.009 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.147  -0.866  -1.263  0.00  0.00    +0.000 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.512  -0.848  -0.569  0.00  0.00    +0.000 C 
BRANCH  17  18
ATOM     18  C   LIG    1        6.078   0.541  -0.258  0.00  0.00    -0.000 C 
BRANCH  18  20
ATOM     19  C   LIG    1        7.188   0.934  -2.522  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        6.241   1.473  -1.461  0.00  0.00    -0.003 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  10  14
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1       -4.845   0.972  -2.088  0.00  0.00    +0.083 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -6.298   0.702  -1.859  0.00  0.00    +0.058 A 
ATOM     23  C   LIG    1       -7.214   1.543  -1.358  0.00  0.00    +0.204 A 
ATOM     24  N   LIG    1       -8.473   1.037  -1.287  0.00  0.00    -0.287 N 
ATOM     25  H   LIG    1       -9.283   1.521  -0.935  0.00  0.00    +0.172 HD
ATOM     26  C   LIG    1       -8.624  -0.251  -1.744  0.00  0.00    +0.291 A 
ATOM     27  O   LIG    1       -9.658  -0.894  -1.774  0.00  0.00    -0.260 OA
ATOM     28  S   LIG    1       -7.048  -0.822  -2.299  0.00  0.00    -0.028 S 
BRANCH  23  29
ATOM     29  O   LIG    1       -6.984   2.811  -0.933  0.00  0.00    -0.493 OA
ATOM     30  H   LIG    1       -7.827   3.172  -0.619  0.00  0.00    +0.294 HD
ENDBRANCH  23  29
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 13