REMARK  Name = BDB041286
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.909   0.105  -0.243  0.00  0.00    +0.010 A 
ATOM      2  C   LIG    1        1.210   1.331  -0.170  0.00  0.00    +0.016 A 
ATOM      3  C   LIG    1       -0.194   1.331  -0.233  0.00  0.00    +0.044 A 
ATOM      4  C   LIG    1       -0.834   2.568  -0.122  0.00  0.00    +0.146 A 
ATOM      5  N   LIG    1       -0.185   3.746   0.013  0.00  0.00    -0.157 NA
ATOM      6  N   LIG    1        1.163   3.752   0.053  0.00  0.00    -0.157 NA
ATOM      7  C   LIG    1       -0.872   0.101  -0.388  0.00  0.00    +0.128 A 
ATOM      8  N   LIG    1       -0.208  -1.071  -0.439  0.00  0.00    -0.239 NA
ATOM      9  C   LIG    1        1.829   2.579  -0.032  0.00  0.00    +0.144 A 
ATOM     10  C   LIG    1        1.142  -1.048  -0.370  0.00  0.00    +0.122 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        6.164  -0.194  -0.061  0.00  0.00    +0.105 A 
ATOM     12  C   LIG    1        5.529  -0.112  -1.303  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1        4.138  -0.011  -1.359  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        3.371   0.004  -0.181  0.00  0.00    -0.016 A 
ATOM     15  C   LIG    1        4.029  -0.091   1.057  0.00  0.00    +0.010 A 
ATOM     16  C   LIG    1        5.421  -0.193   1.121  0.00  0.00    +0.029 A 
BRANCH  11  17
ATOM     17  S   LIG    1        7.931  -0.348   0.002  0.00  0.00    +0.056 S 
ATOM     18  O   LIG    1        8.304  -0.789   1.326  0.00  0.00    -0.153 OA
ATOM     19  O   LIG    1        8.371  -1.019  -1.196  0.00  0.00    -0.153 OA
BRANCH  17  20
ATOM     20  N   LIG    1        8.414   1.262  -0.093  0.00  0.00    -0.204 NA
ATOM     21  H   LIG    1        8.893   1.516   0.773  0.00  0.00    +0.144 HD
ATOM     22  H   LIG    1        7.656   1.905  -0.314  0.00  0.00    +0.144 HD
ENDBRANCH  17  20
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   7  23
ATOM     23  N   LIG    1       -2.278   0.086  -0.471  0.00  0.00    -0.324 N 
ATOM     24  H   LIG    1       -2.568   0.674  -1.249  0.00  0.00    +0.148 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -2.867  -1.245  -0.605  0.00  0.00    +0.141 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.366  -1.117  -0.604  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -5.077  -0.723   0.526  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -4.589  -0.309   1.864  0.00  0.00    +0.080 C 
ATOM     29  C   LIG    1       -5.914  -0.325   2.625  0.00  0.00    +0.234 C 
ATOM     30  O   LIG    1       -7.003  -0.179   1.684  0.00  0.00    -0.491 OA
ATOM     31  C   LIG    1       -6.460  -0.592   0.495  0.00  0.00    +0.124 A 
ATOM     32  C   LIG    1       -7.197  -0.840  -0.645  0.00  0.00    +0.049 A 
ATOM     33  C   LIG    1       -6.508  -1.243  -1.788  0.00  0.00    +0.042 A 
ATOM     34  C   LIG    1       -5.112  -1.378  -1.760  0.00  0.00    +0.129 A 
ATOM     35  F   LIG    1       -4.487  -1.755  -2.885  0.00  0.00    -0.205 F 
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH   7  23
TORSDOF 6