REMARK  Name = BDB059593
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.335   1.496  -0.534  0.00  0.00    +0.131 A 
ATOM      2  C   LIG    1       -0.970   1.338  -0.347  0.00  0.00    +0.164 A 
ATOM      3  C   LIG    1       -0.460   0.059  -0.108  0.00  0.00    +0.092 A 
ATOM      4  C   LIG    1       -1.299  -1.058  -0.135  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -2.690  -0.941  -0.341  0.00  0.00    -0.024 A 
ATOM      6  C   LIG    1       -3.179   0.370  -0.535  0.00  0.00    +0.036 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -2.350   4.179   0.419  0.00  0.00    +0.200 C 
ATOM      8  S   LIG    1       -3.062   3.093  -0.786  0.00  0.00    -0.002 S 
ATOM      9  O   LIG    1       -2.680   3.538  -2.111  0.00  0.00    -0.170 OA
ATOM     10  O   LIG    1       -4.466   2.963  -0.431  0.00  0.00    -0.170 OA
ENDBRANCH   1   8
BRANCH   5  11
ATOM     11  C   LIG    1       -3.659  -2.223  -0.362  0.00  0.00    +0.082 C 
ATOM     12  C   LIG    1       -3.371  -3.351   0.694  0.00  0.00    +0.026 C 
ATOM     13  C   LIG    1       -4.890  -3.516   0.877  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1       -5.048  -2.075   0.360  0.00  0.00    +0.026 C 
BRANCH  11  15
ATOM     15  C   LIG    1       -3.766  -2.723  -1.733  0.00  0.00    +0.074 C 
ATOM     16  N   LIG    1       -3.868  -3.137  -2.813  0.00  0.00    -0.196 NA
ENDBRANCH  11  15
ENDBRANCH   5  11
BRANCH   2  17
ATOM     17  O   LIG    1       -0.120   2.405  -0.402  0.00  0.00    -0.503 OA
ATOM     18  H   LIG    1        0.617   2.159  -1.011  0.00  0.00    +0.292 HD
ENDBRANCH   2  17
BRANCH   3  19
ATOM     19  N   LIG    1        0.941  -0.147   0.126  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1        1.349   0.604   0.705  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.871  -0.222  -1.299  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1        1.508  -1.438  -1.995  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        1.770   1.077  -1.936  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.520  -0.402  -0.701  0.00  0.00    +0.135 A 
ATOM     25  C   LIG    1        3.950   0.431   0.332  0.00  0.00    +0.098 A 
ATOM     26  C   LIG    1        5.286   0.271   0.764  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        5.757   1.095   1.794  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1        4.920   2.042   2.368  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        3.627   2.130   1.897  0.00  0.00    +0.111 A 
ATOM     30  C   LIG    1        6.125  -0.693   0.176  0.00  0.00    +0.025 A 
ATOM     31  C   LIG    1        5.648  -1.508  -0.846  0.00  0.00    +0.020 A 
ATOM     32 BR   LIG    1        6.783  -2.801  -1.625  0.00  0.00    -0.050 Br
ATOM     33  N   LIG    1        3.132   1.345   0.912  0.00  0.00    -0.253 NA
ATOM     34  C   LIG    1        4.344  -1.371  -1.293  0.00  0.00    +0.046 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 7