REMARK  Name = BDB029884
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.785  -0.469  -1.526  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        0.722  -1.431  -1.183  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.800   0.369  -1.100  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        1.713   1.591  -1.217  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.002  -0.254  -0.485  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1        3.122  -1.631  -0.293  0.00  0.00    +0.138 A 
ATOM      7  F   LIG    1        2.132  -2.458  -0.667  0.00  0.00    -0.204 F 
ATOM      8  C   LIG    1        4.265  -2.183   0.292  0.00  0.00    -0.014 A 
ATOM      9  C   LIG    1        4.388  -3.667   0.466  0.00  0.00    +0.047 C 
ATOM     10  C   LIG    1        5.310  -1.329   0.670  0.00  0.00    +0.016 A 
ATOM     11  C   LIG    1        5.217   0.061   0.492  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1        4.054   0.588  -0.086  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.326   0.908   0.909  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        7.505   0.403   1.416  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        8.255   1.449   1.681  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        7.612   2.609   1.367  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        8.145   3.937   1.530  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        6.379   2.286   0.873  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.557   0.211  -1.826  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.432   1.238  -1.813  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.799  -0.222  -0.737  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.928   0.866   0.205  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.544  -1.581  -0.311  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.209  -0.204  -1.835  0.00  0.00    +0.191 C 
BRANCH  24  29
ATOM     25  C   LIG    1       -6.166   1.755   2.052  0.00  0.00    +0.109 C 
ATOM     26  C   LIG    1       -6.922   0.581   1.481  0.00  0.00    +0.212 C 
ATOM     27  N   LIG    1       -6.307  -0.117   0.446  0.00  0.00    -0.301 N 
ATOM     28  C   LIG    1       -4.931   0.137   0.021  0.00  0.00    +0.113 C 
ATOM     29  C   LIG    1       -4.486  -0.733  -1.169  0.00  0.00    +0.029 C 
ATOM     30  C   LIG    1       -5.615  -0.820  -2.206  0.00  0.00    +0.008 C 
ATOM     31  C   LIG    1       -6.935  -1.313  -1.609  0.00  0.00    +0.019 C 
ATOM     32  C   LIG    1       -6.955  -1.309  -0.084  0.00  0.00    +0.108 C 
ATOM     33  O   LIG    1       -8.033   0.285   1.921  0.00  0.00    -0.276 OA
ENDBRANCH  24  29
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6