REMARK  Name = BDB059621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.348  -0.109   0.013  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -1.965  -1.470  -0.035  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -0.766  -1.930   0.536  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1        0.117  -1.018   1.118  0.00  0.00    +0.153 A 
ATOM      5  C   LIG    1       -0.211   0.337   1.159  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1       -1.436   0.769   0.640  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.731   0.415  -0.650  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -5.030  -0.408  -0.305  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -5.289   0.592   0.837  0.00  0.00    +0.004 C 
ATOM     10  C   LIG    1       -4.478   1.621   0.030  0.00  0.00    +0.026 C 
BRANCH   7  12
ATOM     11  N   LIG    1       -3.371   0.708  -3.228  0.00  0.00    -0.196 NA
ATOM     12  C   LIG    1       -3.527   0.593  -2.084  0.00  0.00    +0.074 C 
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  13
ATOM     13  C   LIG    1       -0.392  -3.361   0.497  0.00  0.00    +0.340 C 
ATOM     14  O   LIG    1        0.779  -3.707   0.464  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -1.423  -4.223   0.567  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1       -2.284  -3.838   0.816  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   3  13
BRANCH   4  17
ATOM     17  O   LIG    1        1.317  -1.396   1.667  0.00  0.00    -0.504 OA
ATOM     18  H   LIG    1        1.539  -2.305   1.362  0.00  0.00    +0.292 HD
ENDBRANCH   4  17
BRANCH   5  19
ATOM     19  N   LIG    1        0.705   1.263   1.766  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1        1.496   0.779   2.218  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.365   2.488   0.781  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1        2.275   3.277   1.582  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        0.276   3.142   0.077  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.313   1.598  -0.419  0.00  0.00    +0.135 A 
ATOM     25  C   LIG    1        3.340   0.767   0.027  0.00  0.00    +0.098 A 
ATOM     26  C   LIG    1        4.071   0.069  -0.961  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        5.106  -0.782  -0.552  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1        5.396  -0.928   0.797  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        4.633  -0.217   1.699  0.00  0.00    +0.111 A 
ATOM     30  C   LIG    1        3.765   0.218  -2.325  0.00  0.00    +0.025 A 
ATOM     31  C   LIG    1        2.731   1.058  -2.724  0.00  0.00    +0.020 A 
ATOM     32 BR   LIG    1        2.325   1.245  -4.559  0.00  0.00    -0.050 Br
ATOM     33  N   LIG    1        3.623   0.606   1.340  0.00  0.00    -0.253 NA
ATOM     34  C   LIG    1        1.997   1.754  -1.778  0.00  0.00    +0.046 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   5  19
TORSDOF 8