REMARK  Name = BDB059570
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.217  -0.912  -0.522  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1        0.004  -0.511  -1.113  0.00  0.00    +0.033 A 
ATOM      3  C   LIG    1        0.815  -1.425  -1.782  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1        0.416  -2.757  -1.880  0.00  0.00    +0.139 A 
ATOM      5  C   LIG    1       -0.809  -3.166  -1.375  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -1.619  -2.250  -0.695  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -1.992   0.090   0.365  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -2.195   1.428  -0.413  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -3.492   2.181  -0.092  0.00  0.00    +0.002 C 
ATOM     10  C   LIG    1       -3.905   2.025   1.360  0.00  0.00    +0.000 C 
ATOM     11  C   LIG    1       -4.151   0.563   1.718  0.00  0.00    +0.002 C 
ATOM     12  C   LIG    1       -3.370  -0.433   0.848  0.00  0.00    +0.026 C 
BRANCH   7  14
ATOM     13  N   LIG    1       -0.445   0.477   2.494  0.00  0.00    -0.196 NA
ATOM     14  C   LIG    1       -1.143   0.327   1.575  0.00  0.00    +0.074 C 
ENDBRANCH   7  14
ENDBRANCH   1   7
BRANCH   3  15
ATOM     15  N   LIG    1        2.056  -0.979  -2.329  0.00  0.00    -0.213 N 
ATOM     16  H   LIG    1        2.204  -1.225  -3.310  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.465  -1.331  -1.456  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        4.537  -1.149  -2.417  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        3.309  -2.619  -0.810  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.583  -0.010  -0.281  0.00  0.00    +0.151 A 
ATOM     21  C   LIG    1        2.872  -0.010   0.920  0.00  0.00    +0.143 A 
ATOM     22  C   LIG    1        3.013   1.055   1.816  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1        3.868   2.117   1.517  0.00  0.00    +0.019 A 
ATOM     24  C   LIG    1        4.582   2.111   0.322  0.00  0.00    +0.020 A 
ATOM     25 BR   LIG    1        5.740   3.549  -0.083  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1        4.449   1.055  -0.577  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1        2.016  -1.019   1.242  0.00  0.00    -0.505 OA
ATOM     28  H   LIG    1        1.472  -0.752   2.011  0.00  0.00    +0.292 HD
ENDBRANCH  21  27
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   3  15
BRANCH   4  29
ATOM     29  O   LIG    1        1.239  -3.703  -2.422  0.00  0.00    -0.505 OA
ATOM     30  H   LIG    1        2.076  -3.635  -1.910  0.00  0.00    +0.292 HD
ENDBRANCH   4  29
TORSDOF 7