REMARK  Name = BDB044674
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.551   1.678   0.930  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        0.919   1.697  -0.413  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        2.222   1.352  -0.793  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        3.176   0.988   0.167  0.00  0.00    -0.046 A 
ATOM      5  C   LIG    1        2.802   0.968   1.513  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        1.500   1.310   1.887  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -0.679   1.978   1.442  0.00  0.00    -0.490 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -1.712   2.421   0.554  0.00  0.00    +0.248 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -2.443   1.255  -0.135  0.00  0.00    +0.147 C 
BRANCH   9  11
ATOM     10  C   LIG    1       -2.961  -0.088   1.886  0.00  0.00    +0.131 C 
ATOM     11  N   LIG    1       -3.485   0.652   0.731  0.00  0.00    -0.315 N 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.367  -0.171  -0.017  0.00  0.00    +0.121 A 
ATOM     13  N   LIG    1       -4.023  -0.593  -1.254  0.00  0.00    -0.240 NA
ATOM     14  C   LIG    1       -4.898  -1.371  -1.931  0.00  0.00    +0.113 A 
ATOM     15  C   LIG    1       -6.131  -1.757  -1.440  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1       -6.491  -1.313  -0.177  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1       -5.603  -0.512   0.538  0.00  0.00    +0.043 A 
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  18
ATOM     18  C   LIG    1        4.575   0.599  -0.258  0.00  0.00    +0.059 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.671  -0.881  -0.633  0.00  0.00    +0.146 C 
ATOM     20  C   LIG    1        5.084  -1.756   0.537  0.00  0.00    +0.234 C 
ATOM     21  O   LIG    1        4.648  -1.680   1.678  0.00  0.00    -0.274 OA
ATOM     22  N   LIG    1        6.028  -2.670   0.178  0.00  0.00    -0.246 N 
ATOM     23  H   LIG    1        6.424  -3.281   0.874  0.00  0.00    +0.158 HD
ATOM     24  C   LIG    1        6.717  -2.449  -0.964  0.00  0.00    +0.279 C 
ATOM     25  O   LIG    1        7.739  -3.022  -1.297  0.00  0.00    -0.263 OA
ATOM     26  S   LIG    1        5.980  -1.164  -1.882  0.00  0.00    -0.054 S 
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 7