REMARK  Name = BDB049613
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.941  -0.800   1.081  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -1.483   0.058  -0.007  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1       -0.949   0.099  -1.285  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1       -1.642   1.010  -2.054  0.00  0.00    +0.148 A 
ATOM      5  C   LIG    1       -2.635   1.577  -1.261  0.00  0.00    +0.062 A 
ATOM      6  C   LIG    1       -3.459   2.556  -1.842  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -3.223   2.886  -3.175  0.00  0.00    +0.060 A 
ATOM      8  C   LIG    1       -2.201   2.242  -3.858  0.00  0.00    +0.215 A 
ATOM      9  F   LIG    1       -2.001   2.583  -5.140  0.00  0.00    -0.184 F 
ATOM     10  N   LIG    1       -1.383   1.297  -3.347  0.00  0.00    -0.201 NA
ATOM     11  C   LIG    1       -2.539   0.952   0.003  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        0.149  -0.716  -1.797  0.00  0.00    +0.158 C 
BRANCH  12  13
ATOM     13  C   LIG    1        1.502  -0.149  -1.438  0.00  0.00    -0.024 A 
ATOM     14  C   LIG    1        2.352  -0.839  -0.556  0.00  0.00    +0.054 A 
ATOM     15  C   LIG    1        3.615  -0.338  -0.217  0.00  0.00    +0.157 A 
ATOM     16  C   LIG    1        4.019   0.880  -0.765  0.00  0.00    +0.165 A 
ATOM     17  F   LIG    1        5.199   1.435  -0.453  0.00  0.00    -0.202 F 
ATOM     18  C   LIG    1        3.196   1.574  -1.649  0.00  0.00    +0.042 A 
ATOM     19  C   LIG    1        1.945   1.061  -1.990  0.00  0.00    +0.008 A 
BRANCH  15  20
ATOM     20  O   LIG    1        4.303  -1.125   0.664  0.00  0.00    -0.475 OA
BRANCH  20  21
ATOM     21  C   LIG    1        5.708  -0.913   0.827  0.00  0.00    +0.278 C 
ATOM     22  C   LIG    1        5.941  -0.029   2.048  0.00  0.00    +0.064 C 
BRANCH  21  23
ATOM     23  C   LIG    1        6.368  -2.274   1.044  0.00  0.00    +0.346 C 
ATOM     24  O   LIG    1        7.212  -2.559   1.881  0.00  0.00    -0.247 OA
BRANCH  23  25
ATOM     25  O   LIG    1        5.975  -3.209   0.151  0.00  0.00    -0.478 OA
ATOM     26  H   LIG    1        6.478  -4.009   0.409  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  15  20
ENDBRANCH  12  13
ENDBRANCH   3  12
BRANCH  11  27
ATOM     27  O   LIG    1       -3.311   1.231   1.076  0.00  0.00    -0.454 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.219   0.315   1.556  0.00  0.00    +0.129 A 
ATOM     29  C   LIG    1       -4.646   0.509   2.872  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1       -5.577  -0.360   3.444  0.00  0.00    +0.023 A 
ATOM     31  C   LIG    1       -6.086  -1.417   2.692  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1       -7.234  -2.490   3.394  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1       -5.675  -1.609   1.374  0.00  0.00    +0.023 A 
ATOM     34  C   LIG    1       -4.743  -0.739   0.802  0.00  0.00    +0.048 A 
ENDBRANCH  27  28
ENDBRANCH  11  27
TORSDOF 8