REMARK  Name = BDB037122
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.237   1.774  -0.087  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1       -0.832   2.234   0.717  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.690   0.635  -0.685  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -1.218   0.035  -1.608  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.606   0.166  -0.123  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        1.449  -0.579  -0.957  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1        2.679  -1.042  -0.484  0.00  0.00    +0.136 A 
ATOM      8  C   LIG    1        3.113  -0.734   0.815  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1        2.253  -0.002   1.650  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        1.009   0.442   1.189  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  O   LIG    1        3.511  -1.715  -1.336  0.00  0.00    -0.405 OA
BRANCH  11  12
ATOM     12  C   LIG    1        3.130  -3.079  -1.488  0.00  0.00    +0.575 C 
ATOM     13  F   LIG    1        4.064  -3.722  -2.220  0.00  0.00    -0.133 F 
ATOM     14  F   LIG    1        3.030  -3.692  -0.288  0.00  0.00    -0.133 F 
ATOM     15  F   LIG    1        1.948  -3.179  -2.135  0.00  0.00    -0.133 F 
ENDBRANCH  11  12
ENDBRANCH   7  11
BRANCH   8  16
ATOM     16  C   LIG    1        4.456  -1.188   1.342  0.00  0.00    +0.182 C 
BRANCH  16  17
ATOM     17  N   LIG    1        5.574  -0.586   0.625  0.00  0.00    -0.267 N 
ATOM     18  N   LIG    1        6.475  -1.376   0.005  0.00  0.00    -0.179 NA
ATOM     19  C   LIG    1        7.353  -0.511  -0.510  0.00  0.00    +0.134 A 
ATOM     20  C   LIG    1        7.037   0.823  -0.197  0.00  0.00    +0.041 A 
ATOM     21  C   LIG    1        5.888   0.744   0.553  0.00  0.00    +0.108 A 
ENDBRANCH  16  17
ENDBRANCH   8  16
ENDBRANCH   3   5
BRANCH   1  22
ATOM     22  S   LIG    1       -2.731   2.411  -0.472  0.00  0.00    +0.082 S 
ATOM     23  O   LIG    1       -2.988   3.416   0.543  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1       -2.675   2.782  -1.868  0.00  0.00    -0.150 OA
BRANCH  22  26
ATOM     25  C   LIG    1       -3.805   0.392   1.039  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1       -3.855   1.078  -0.184  0.00  0.00    +0.191 A 
ATOM     27  C   LIG    1       -4.796   0.695  -1.143  0.00  0.00    +0.150 A 
ATOM     28  C   LIG    1       -5.670  -0.368  -0.883  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1       -5.585  -1.075   0.315  0.00  0.00    +0.007 A 
ATOM     30  C   LIG    1       -4.648  -0.700   1.274  0.00  0.00    +0.048 A 
BRANCH  25  32
ATOM     31  C   LIG    1       -3.545   1.332   3.130  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -2.891   0.734   2.006  0.00  0.00    -0.493 OA
ENDBRANCH  25  32
BRANCH  27  33
ATOM     33  O   LIG    1       -4.978   1.395  -2.303  0.00  0.00    -0.493 OA
ATOM     34  C   LIG    1       -4.433   0.686  -3.418  0.00  0.00    +0.277 C 
ENDBRANCH  27  33
ENDBRANCH  22  26
ENDBRANCH   1  22
TORSDOF 9