REMARK  Name = BDB059583
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.078   0.787   0.334  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -1.120   1.805   0.279  0.00  0.00    +0.151 A 
ATOM      3  C   LIG    1        0.136   1.609   0.866  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1        0.443   0.393   1.489  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -0.478  -0.672   1.550  0.00  0.00    -0.025 A 
ATOM      6  C   LIG    1       -1.740  -0.429   0.965  0.00  0.00    +0.022 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -5.106   2.280  -1.420  0.00  0.00    +0.128 C 
ATOM      8  N   LIG    1       -3.852   2.101  -0.738  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1       -3.151   2.836  -0.790  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1       -3.456   0.880  -0.247  0.00  0.00    +0.247 C 
ATOM     11  O   LIG    1       -4.179  -0.112  -0.268  0.00  0.00    -0.270 OA
ENDBRANCH   1  10
BRANCH   5  12
ATOM     12  C   LIG    1       -0.110  -2.072   2.248  0.00  0.00    +0.082 C 
ATOM     13  C   LIG    1        1.264  -2.716   1.834  0.00  0.00    +0.026 C 
ATOM     14  C   LIG    1        0.585  -4.096   1.878  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -0.757  -3.376   1.657  0.00  0.00    +0.026 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -0.276  -1.936   3.695  0.00  0.00    +0.074 C 
ATOM     17  N   LIG    1       -0.383  -1.822   4.845  0.00  0.00    -0.196 NA
ENDBRANCH  12  16
ENDBRANCH   5  12
BRANCH   2  18
ATOM     18  O   LIG    1       -1.411   3.002  -0.327  0.00  0.00    -0.504 OA
ATOM     19  H   LIG    1       -0.586   3.526  -0.387  0.00  0.00    +0.292 HD
ENDBRANCH   2  18
BRANCH   3  20
ATOM     20  N   LIG    1        1.165   2.602   0.794  0.00  0.00    -0.213 N 
ATOM     21  H   LIG    1        1.799   2.674   1.592  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        1.976   2.837  -0.670  0.00  0.00    +0.076 S 
ATOM     23  O   LIG    1        1.006   3.377  -1.603  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        3.194   3.546  -0.354  0.00  0.00    -0.150 OA
BRANCH  22  25
ATOM     25  C   LIG    1        2.400   1.209  -1.203  0.00  0.00    +0.151 A 
ATOM     26  C   LIG    1        1.678   0.557  -2.204  0.00  0.00    +0.143 A 
ATOM     27  C   LIG    1        2.027  -0.744  -2.567  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1        3.100  -1.386  -1.947  0.00  0.00    +0.019 A 
ATOM     29  C   LIG    1        3.830  -0.719  -0.964  0.00  0.00    +0.020 A 
ATOM     30 BR   LIG    1        5.275  -1.591  -0.116  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1        3.493   0.580  -0.592  0.00  0.00    +0.047 A 
BRANCH  26  32
ATOM     32  O   LIG    1        0.614   1.085  -2.877  0.00  0.00    -0.505 OA
ATOM     33  H   LIG    1        0.508   2.041  -2.686  0.00  0.00    +0.292 HD
ENDBRANCH  26  32
ENDBRANCH  22  25
ENDBRANCH  20  22
ENDBRANCH   3  20
TORSDOF 8