REMARK  Name = BDB033713
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.041   1.360   0.600  0.00  0.00    +0.237 A 
ATOM      2  C   LIG    1       -1.562   2.643   0.499  0.00  0.00    +0.131 A 
ATOM      3  C   LIG    1       -0.196   2.737   0.428  0.00  0.00    +0.138 A 
ATOM      4  N   LIG    1        0.628   1.669   0.481  0.00  0.00    -0.221 NA
ATOM      5  C   LIG    1        0.069   0.463   0.635  0.00  0.00    +0.219 A 
ATOM      6  N   LIG    1       -1.254   0.265   0.688  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -2.392   3.794   0.458  0.00  0.00    +0.106 C 
ATOM      8  N   LIG    1       -3.032   4.761   0.422  0.00  0.00    -0.191 NA
ENDBRANCH   2   7
BRANCH   5   9
ATOM      9  N   LIG    1        0.841  -0.670   0.770  0.00  0.00    -0.310 N 
ATOM     10  H   LIG    1        0.232  -1.465   0.599  0.00  0.00    +0.149 HD
BRANCH   9  11
ATOM     11  C   LIG    1        2.159  -0.779   0.147  0.00  0.00    +0.076 C 
ATOM     12  C   LIG    1        2.144  -0.529  -1.367  0.00  0.00    +0.039 C 
ATOM     13  C   LIG    1        3.045   0.634  -1.761  0.00  0.00    +0.111 C 
ATOM     14  N   LIG    1        4.437   0.445  -1.265  0.00  0.00    -0.173 NA
ATOM     15  C   LIG    1        4.550  -0.083   0.125  0.00  0.00    +0.111 C 
ATOM     16  C   LIG    1        3.233   0.026   0.885  0.00  0.00    +0.039 C 
BRANCH  14  17
ATOM     17  S   LIG    1        5.540  -0.232  -2.406  0.00  0.00    +0.129 S 
ATOM     18  O   LIG    1        5.351   0.504  -3.647  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        5.282  -1.663  -2.389  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        7.228   0.142  -1.693  0.00  0.00    +0.536 C 
ATOM     21  F   LIG    1        7.456  -0.562  -0.545  0.00  0.00    -0.149 F 
ATOM     22  F   LIG    1        8.234  -0.173  -2.554  0.00  0.00    -0.149 F 
ATOM     23  F   LIG    1        7.371   1.458  -1.373  0.00  0.00    -0.149 F 
ENDBRANCH  17  20
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   1  24
ATOM     24  O   LIG    1       -3.403   1.171   0.698  0.00  0.00    -0.469 OA
BRANCH  24  27
ATOM     25  C   LIG    1       -3.328  -2.513   0.615  0.00  0.00    +0.045 C 
ATOM     26  C   LIG    1       -3.972  -1.227   1.140  0.00  0.00    +0.100 C 
ATOM     27  C   LIG    1       -3.860  -0.058   0.110  0.00  0.00    +0.206 C 
ATOM     28  C   LIG    1       -5.305   0.189  -0.340  0.00  0.00    +0.047 C 
ATOM     29  C   LIG    1       -6.130  -0.151   0.892  0.00  0.00    +0.007 C 
ATOM     30  C   LIG    1       -5.480  -1.439   1.378  0.00  0.00    +0.038 C 
BRANCH  26  31
ATOM     31  O   LIG    1       -3.361  -0.915   2.392  0.00  0.00    -0.385 OA
ATOM     32  H   LIG    1       -2.458  -0.595   2.191  0.00  0.00    +0.210 HD
ENDBRANCH  26  31
ENDBRANCH  24  27
ENDBRANCH   1  24
TORSDOF 8