REMARK  Name = BDB049574
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.967  -0.180  -0.591  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -1.078   0.209   0.403  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1       -0.858   1.580   0.361  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -1.667   2.077  -0.665  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1       -1.662   3.459  -0.943  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1       -0.842   4.328  -0.203  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -0.047   3.806   0.822  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1       -0.037   2.438   1.117  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1       -2.356   0.979  -1.239  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1       -0.855   5.810  -0.488  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1        0.320   6.425  -0.174  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1       -1.820   6.464   0.214  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -1.085   6.098  -1.800  0.00  0.00    -0.166 F 
ENDBRANCH   6  10
BRANCH   2  14
ATOM     14  S   LIG    1       -0.194  -0.833   1.447  0.00  0.00    +0.084 S 
ATOM     15  O   LIG    1       -0.755  -2.167   1.324  0.00  0.00    -0.148 OA
ATOM     16  O   LIG    1       -0.160  -0.159   2.730  0.00  0.00    -0.148 OA
BRANCH  14  17
ATOM     17  C   LIG    1        1.440  -0.861   0.763  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        2.529  -0.514   1.565  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1        3.822  -0.528   1.030  0.00  0.00    +0.048 A 
ATOM     20  C   LIG    1        4.028  -0.894  -0.302  0.00  0.00    +0.130 A 
ATOM     21  C   LIG    1        2.928  -1.252  -1.090  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1        1.633  -1.241  -0.565  0.00  0.00    +0.032 A 
BRANCH  20  23
ATOM     23  O   LIG    1        5.227  -0.952  -0.952  0.00  0.00    -0.406 OA
BRANCH  23  24
ATOM     24  C   LIG    1        6.393  -0.598  -0.227  0.00  0.00    +0.575 C 
ATOM     25  F   LIG    1        7.463  -0.712  -1.044  0.00  0.00    -0.133 F 
ATOM     26  F   LIG    1        6.327   0.680   0.204  0.00  0.00    -0.133 F 
ATOM     27  F   LIG    1        6.579  -1.420   0.827  0.00  0.00    -0.133 F 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH  14  17
ENDBRANCH   2  14
BRANCH   1  28
ATOM     28  C   LIG    1       -2.417  -1.575  -0.901  0.00  0.00    +0.056 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.471  -2.074   0.091  0.00  0.00    +0.017 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -3.916  -3.509  -0.168  0.00  0.00    +0.121 C 
BRANCH  30  32
ATOM     31  O   LIG    1       -2.988  -5.537  -1.042  0.00  0.00    -0.251 OA
ATOM     32  C   LIG    1       -2.850  -4.572  -0.300  0.00  0.00    +0.305 C 
BRANCH  32  33
ATOM     33  O   LIG    1       -1.762  -4.443   0.478  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1       -1.652  -3.616   1.003  0.00  0.00    +0.295 HD
ENDBRANCH  32  33
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH   1  28
TORSDOF 10