REMARK  Name = BDB057084
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.770   1.765  -1.775  0.00  0.00    -0.252 OA
ATOM      2  C   LIG    1       -1.292   1.072  -0.882  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -0.240   1.521  -0.055  0.00  0.00    -0.278 N 
ATOM      4  N   LIG    1       -1.727  -0.194  -0.543  0.00  0.00    -0.269 N 
ATOM      5  H   LIG    1       -1.490  -0.469   0.399  0.00  0.00    +0.156 HD
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        0.903   0.612   0.207  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        1.964   0.677  -0.898  0.00  0.00    +0.038 C 
ATOM      8  C   LIG    1        3.046  -0.390  -0.675  0.00  0.00    +0.086 C 
ATOM      9  N   LIG    1        3.248  -0.736   0.741  0.00  0.00    -0.296 NA
ATOM     10  C   LIG    1        3.022   0.408   1.620  0.00  0.00    +0.086 C 
ATOM     11  C   LIG    1        1.543   0.810   1.593  0.00  0.00    +0.038 C 
BRANCH   9  12
ATOM     12  C   LIG    1        4.568  -1.357   0.982  0.00  0.00    +0.147 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.733  -2.705   0.316  0.00  0.00    +0.092 A 
ATOM     14  S   LIG    1        5.790  -2.880  -1.037  0.00  0.00    -0.079 S 
ATOM     15  C   LIG    1        5.396  -4.544  -1.118  0.00  0.00    +0.066 A 
ATOM     16  C   LIG    1        4.505  -4.860  -0.116  0.00  0.00    +0.119 A 
ATOM     17  N   LIG    1        4.136  -3.815   0.706  0.00  0.00    -0.251 NA
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   6
BRANCH   4  18
ATOM     18  C   LIG    1       -2.663  -0.995  -1.222  0.00  0.00    +0.035 A 
ATOM     19  C   LIG    1       -3.105  -2.156  -0.574  0.00  0.00    +0.035 A 
ATOM     20  C   LIG    1       -4.034  -3.019  -1.182  0.00  0.00    +0.057 A 
ATOM     21  C   LIG    1       -4.502  -2.715  -2.467  0.00  0.00    +0.012 A 
ATOM     22  C   LIG    1       -4.058  -1.567  -3.121  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -3.142  -0.713  -2.502  0.00  0.00    +0.023 A 
BRANCH  20  24
ATOM     24  C   LIG    1       -4.487  -4.272  -0.477  0.00  0.00    +0.417 C 
ATOM     25  F   LIG    1       -3.690  -5.340  -0.758  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1       -4.485  -4.153   0.880  0.00  0.00    -0.166 F 
ATOM     27  F   LIG    1       -5.751  -4.650  -0.814  0.00  0.00    -0.166 F 
ENDBRANCH  20  24
ENDBRANCH   4  18
BRANCH   3  28
ATOM     28  C   LIG    1        0.042   2.959  -0.143  0.00  0.00    +0.144 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -0.974   3.791   0.610  0.00  0.00    -0.030 A 
ATOM     30  C   LIG    1       -0.932   3.888   2.008  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -1.874   4.655   2.697  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -2.872   5.330   1.997  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -2.932   5.234   0.609  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -1.990   4.469  -0.081  0.00  0.00    +0.005 A 
ENDBRANCH  28  29
ENDBRANCH   3  28
TORSDOF 7