REMARK  Name = BDB040841
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -5.211   0.710  -0.194  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1       -5.411   0.374   1.133  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1       -6.318   0.703   1.868  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1       -4.316  -0.524   1.518  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -3.534  -0.766   0.387  0.00  0.00    -0.004 A 
ATOM      6  C   LIG    1       -2.428  -1.601   0.466  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1       -2.144  -2.192   1.705  0.00  0.00    +0.053 A 
ATOM      8  C   LIG    1       -2.950  -1.931   2.824  0.00  0.00    +0.125 A 
ATOM      9  F   LIG    1       -2.645  -2.510   3.993  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -4.053  -1.089   2.749  0.00  0.00    +0.051 A 
ATOM     11  C   LIG    1       -4.113  -0.044  -0.785  0.00  0.00    +0.145 C 
ENDROOT
BRANCH   1  18
ATOM     12  O   LIG    1       -9.930   2.526   0.359  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1       -8.799   2.224  -0.021  0.00  0.00    +0.219 C 
ATOM     14  N   LIG    1       -8.602   1.117  -0.806  0.00  0.00    -0.255 N 
ATOM     15  H   LIG    1       -9.428   0.557  -0.978  0.00  0.00    +0.158 HD
ATOM     16  C   LIG    1       -7.418   0.604  -1.274  0.00  0.00    +0.240 C 
ATOM     17  O   LIG    1       -7.388  -0.495  -1.832  0.00  0.00    -0.273 OA
ATOM     18  C   LIG    1       -6.154   1.435  -1.036  0.00  0.00    +0.163 C 
ATOM     19  C   LIG    1       -6.443   2.877  -0.626  0.00  0.00    +0.041 C 
ATOM     20  C   LIG    1       -7.584   3.030   0.365  0.00  0.00    +0.098 C 
ENDBRANCH   1  18
BRANCH   6  21
ATOM     21  S   LIG    1       -1.410  -1.958  -0.944  0.00  0.00    -0.125 S 
BRANCH  21  22
ATOM     22  C   LIG    1       -0.333  -0.480  -0.932  0.00  0.00    +0.074 C 
BRANCH  22  23
ATOM     23  C   LIG    1        1.147  -0.846  -0.795  0.00  0.00    +0.011 C 
BRANCH  23  24
ATOM     24  C   LIG    1        1.511  -1.387   0.590  0.00  0.00    +0.001 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.019  -1.560   0.815  0.00  0.00    +0.000 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.666  -2.648  -0.052  0.00  0.00    +0.001 C 
BRANCH  26  27
ATOM     27  C   LIG    1        4.297  -2.159  -1.365  0.00  0.00    +0.015 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.754  -1.685  -1.218  0.00  0.00    +0.084 C 
BRANCH  28  29
ATOM     29  N   LIG    1        5.892  -0.402  -0.518  0.00  0.00    -0.302 NA
ATOM     30  C   LIG    1        7.255  -0.207  -0.017  0.00  0.00    +0.084 C 
ATOM     31  C   LIG    1        7.324   1.046   0.859  0.00  0.00    +0.015 C 
ATOM     32  C   LIG    1        6.714   2.281   0.188  0.00  0.00    +0.002 C 
ATOM     33  C   LIG    1        6.281   1.992  -1.244  0.00  0.00    +0.015 C 
ATOM     34  C   LIG    1        5.412   0.732  -1.329  0.00  0.00    +0.084 C 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   6  21
TORSDOF 10