REMARK  Name = BDB042694
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.681  -2.096  -0.793  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1        0.660  -1.860  -0.506  0.00  0.00    -0.301 N 
ATOM      3  C   LIG    1        1.171  -0.747   0.294  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        2.262  -1.196   1.262  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1        3.283  -2.136   0.608  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1        3.087  -2.317  -0.896  0.00  0.00    +0.041 C 
ATOM      7  C   LIG    1        1.642  -2.710  -1.179  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -1.030  -3.022  -1.526  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  N   LIG    1        4.668  -1.824   0.975  0.00  0.00    -0.341 N 
ATOM     10  H   LIG    1        5.230  -2.665   1.090  0.00  0.00    +0.146 HD
BRANCH   9  11
ATOM     11  C   LIG    1        5.429  -0.750   0.535  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1        4.912   0.408  -0.047  0.00  0.00    +0.023 A 
ATOM     13  C   LIG    1        5.738   1.482  -0.409  0.00  0.00    +0.014 A 
ATOM     14  C   LIG    1        7.117   1.433  -0.178  0.00  0.00    +0.055 A 
ATOM     15  C   LIG    1        7.644   0.299   0.446  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1        6.808  -0.766   0.802  0.00  0.00    +0.023 A 
BRANCH  14  17
ATOM     17  C   LIG    1        8.003   2.596  -0.545  0.00  0.00    +0.417 C 
ATOM     18  F   LIG    1        9.280   2.225  -0.841  0.00  0.00    -0.166 F 
ATOM     19  F   LIG    1        8.102   3.510   0.459  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1        7.557   3.284  -1.634  0.00  0.00    -0.166 F 
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   1  21
ATOM     21  C   LIG    1       -1.700  -1.167  -0.158  0.00  0.00    +0.102 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.127  -1.521  -0.581  0.00  0.00    +0.062 C 
BRANCH  22  30
ATOM     23  C   LIG    1       -6.238   2.447  -2.298  0.00  0.00    +0.044 C 
ATOM     24  C   LIG    1       -6.456   2.243  -0.822  0.00  0.00    -0.042 A 
ATOM     25  C   LIG    1       -5.766   1.253  -0.086  0.00  0.00    -0.005 A 
ATOM     26  C   LIG    1       -6.020   1.116   1.295  0.00  0.00    +0.082 A 
ATOM     27  C   LIG    1       -5.296   0.073   2.064  0.00  0.00    +0.259 A 
ATOM     28  N   LIG    1       -4.403  -0.699   1.354  0.00  0.00    -0.326 N 
ATOM     29  H   LIG    1       -3.940  -1.416   1.902  0.00  0.00    +0.169 HD
ATOM     30  C   LIG    1       -4.138  -0.572   0.014  0.00  0.00    +0.020 A 
ATOM     31  O   LIG    1       -5.459  -0.114   3.263  0.00  0.00    -0.267 OA
ATOM     32  C   LIG    1       -6.942   1.949   1.926  0.00  0.00    +0.136 A 
ATOM     33  F   LIG    1       -7.205   1.845   3.236  0.00  0.00    -0.205 F 
ATOM     34  C   LIG    1       -7.621   2.923   1.204  0.00  0.00    +0.039 A 
ATOM     35  C   LIG    1       -4.782   0.355  -0.713  0.00  0.00    +0.030 A 
ATOM     36  C   LIG    1       -7.381   3.070  -0.161  0.00  0.00    +0.007 A 
ENDBRANCH  22  30
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 6