REMARK  Name = BDB044601
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.261   2.209  -1.692  0.00  0.00    +0.058 A 
ATOM      2  C   LIG    1        0.939   2.694  -2.245  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        1.052   4.079  -2.471  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1        0.036   4.965  -2.105  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1       -1.133   4.482  -1.534  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -1.288   3.111  -1.343  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -1.128   0.381  -0.382  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -1.168   1.089   0.342  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -0.605   0.765  -1.607  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1       -0.415   0.056  -2.585  0.00  0.00    -0.270 OA
BRANCH   7  13
ATOM     11  C   LIG    1       -2.417  -2.318   1.790  0.00  0.00    +0.061 A 
ATOM     12  C   LIG    1       -1.999  -1.065   1.320  0.00  0.00    +0.038 A 
ATOM     13  C   LIG    1       -1.553  -0.908   0.002  0.00  0.00    +0.034 A 
ATOM     14  C   LIG    1       -1.541  -2.019  -0.843  0.00  0.00    +0.023 A 
ATOM     15  C   LIG    1       -1.953  -3.272  -0.378  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1       -2.389  -3.425   0.937  0.00  0.00    +0.015 A 
BRANCH  11  18
ATOM     17  O   LIG    1       -3.033  -1.482   3.958  0.00  0.00    -0.245 OA
ATOM     18  C   LIG    1       -2.886  -2.416   3.192  0.00  0.00    +0.337 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -3.146  -3.680   3.570  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1       -3.424  -3.595   4.506  0.00  0.00    +0.295 HD
ENDBRANCH  18  19
ENDBRANCH  11  18
ENDBRANCH   7  13
ENDBRANCH   1   9
BRANCH   2  21
ATOM     21  N   LIG    1        2.070   1.951  -2.648  0.00  0.00    -0.281 N 
ATOM     22  H   LIG    1        2.609   2.347  -3.411  0.00  0.00    +0.155 HD
ATOM     23  C   LIG    1        2.583   0.732  -2.282  0.00  0.00    +0.248 C 
ATOM     24  O   LIG    1        3.410   0.181  -3.009  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1        2.314   0.131  -0.958  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        2.266   0.908   0.201  0.00  0.00    +0.052 A 
ATOM     27  C   LIG    1        2.048   0.286   1.428  0.00  0.00    +0.136 A 
ATOM     28  F   LIG    1        1.974   1.050   2.526  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1        1.900  -1.097   1.533  0.00  0.00    +0.090 A 
ATOM     30  C   LIG    1        1.992  -1.874   0.370  0.00  0.00    +0.016 A 
ATOM     31  C   LIG    1        2.204  -1.263  -0.868  0.00  0.00    +0.014 A 
BRANCH  29  32
ATOM     32  C   LIG    1        1.649  -1.707   2.879  0.00  0.00    +0.420 C 
ATOM     33  F   LIG    1        2.677  -1.512   3.749  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1        0.536  -1.207   3.484  0.00  0.00    -0.166 F 
ATOM     35  F   LIG    1        1.460  -3.057   2.830  0.00  0.00    -0.166 F 
ENDBRANCH  29  32
ENDBRANCH  23  25
ENDBRANCH   2  21
TORSDOF 7