REMARK  Name = BDB045032
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.311  -0.988   0.099  0.00  0.00    +0.044 A 
ATOM      2  C   LIG    1       -0.505   0.133  -0.274  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -1.540  -0.203  -1.127  0.00  0.00    -0.004 A 
ATOM      4  S   LIG    1       -1.511  -1.874  -1.501  0.00  0.00    -0.100 S 
ATOM      5  C   LIG    1       -0.179  -2.149  -0.470  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   1  12
ATOM      6  C   LIG    1        7.356  -0.505  -0.346  0.00  0.00    +0.109 C 
ATOM      7  C   LIG    1        6.296   0.462  -0.810  0.00  0.00    +0.213 C 
ATOM      8  N   LIG    1        5.096   0.456  -0.117  0.00  0.00    -0.299 N 
ATOM      9  C   LIG    1        4.023   1.363  -0.534  0.00  0.00    +0.126 C 
ATOM     10  C   LIG    1        2.635   0.711  -0.419  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1        2.411   0.019   0.864  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        1.461  -0.998   1.005  0.00  0.00    +0.247 C 
ATOM     13  O   LIG    1        1.575  -1.881   1.852  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1        3.544   0.033   1.793  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1        4.844  -0.360   1.080  0.00  0.00    +0.126 C 
ATOM     16  O   LIG    1        6.510   1.217  -1.758  0.00  0.00    -0.276 OA
ENDBRANCH   1  12
BRANCH   3  17
ATOM     17  C   LIG    1       -2.573   0.710  -1.728  0.00  0.00    +0.100 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -3.991   0.202  -1.496  0.00  0.00    +0.074 A 
ATOM     19  C   LIG    1       -4.611   0.294  -0.148  0.00  0.00    +0.011 A 
ATOM     20  C   LIG    1       -5.899  -0.219  -0.005  0.00  0.00    +0.050 A 
ATOM     21  C   LIG    1       -6.552  -0.177   1.234  0.00  0.00    +0.014 A 
ATOM     22  C   LIG    1       -5.912   0.386   2.336  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1       -4.626   0.908   2.199  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -6.577  -0.797  -1.175  0.00  0.00    +0.272 A 
ATOM     25  O   LIG    1       -7.709  -1.262  -1.094  0.00  0.00    -0.266 OA
ATOM     26  N   LIG    1       -5.874  -0.772  -2.354  0.00  0.00    -0.242 N 
ATOM     27  H   LIG    1       -6.323  -1.174  -3.171  0.00  0.00    +0.192 HD
ATOM     28  C   LIG    1       -3.976   0.867   0.961  0.00  0.00    +0.010 A 
ATOM     29  N   LIG    1       -4.613  -0.296  -2.525  0.00  0.00    -0.175 NA
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 3