REMARK  Name = BDB047441
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.648  -0.076  -0.870  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1       -0.095   1.137  -0.438  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1        1.290   1.067  -0.633  0.00  0.00    +0.043 A 
ATOM      4  C   LIG    1        2.084   2.192  -0.314  0.00  0.00    +0.014 A 
ATOM      5  C   LIG    1        1.490   3.353   0.185  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.114   3.418   0.350  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        1.560  -0.218  -1.169  0.00  0.00    +0.168 A 
ATOM      8  C   LIG    1       -0.697   2.325   0.030  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        0.374  -0.910  -1.311  0.00  0.00    +0.175 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -4.243  -0.330   0.136  0.00  0.00    -0.043 A 
ATOM     11  C   LIG    1       -2.866  -0.055   0.174  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -2.045  -0.365  -0.920  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1       -2.596  -0.960  -2.060  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -3.963  -1.233  -2.106  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -4.779  -0.920  -1.018  0.00  0.00    +0.004 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -5.744  -1.248   1.943  0.00  0.00    +0.012 C 
ATOM     17  C   LIG    1       -5.111   0.007   1.336  0.00  0.00    +0.013 C 
ATOM     18  C   LIG    1       -6.181   1.042   0.983  0.00  0.00    +0.012 C 
ENDBRANCH  10  17
ENDBRANCH   1  12
BRANCH   9  19
ATOM     19  C   LIG    1        0.243  -2.264  -1.757  0.00  0.00    +0.358 C 
ATOM     20  O   LIG    1        0.770  -2.795  -2.722  0.00  0.00    -0.243 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -0.531  -2.987  -0.921  0.00  0.00    -0.476 OA
ATOM     22  H   LIG    1       -0.514  -3.883  -1.315  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH   9  19
BRANCH   7  23
ATOM     23  O   LIG    1        2.744  -0.766  -1.532  0.00  0.00    -0.453 OA
BRANCH  23  24
ATOM     24  C   LIG    1        3.879  -0.584  -0.781  0.00  0.00    +0.129 A 
ATOM     25  C   LIG    1        3.887  -0.693   0.610  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1        5.083  -0.528   1.313  0.00  0.00    +0.016 A 
ATOM     27  C   LIG    1        6.282  -0.262   0.631  0.00  0.00    +0.055 A 
ATOM     28  C   LIG    1        6.262  -0.188  -0.771  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1        5.066  -0.352  -1.473  0.00  0.00    +0.047 A 
BRANCH  27  30
ATOM     30  C   LIG    1        7.577  -0.107   1.389  0.00  0.00    +0.417 C 
ATOM     31  F   LIG    1        7.407   0.415   2.636  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        8.220  -1.294   1.566  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        8.468   0.712   0.764  0.00  0.00    -0.166 F 
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH   7  23
TORSDOF 7