REMARK  Name = BDB040620
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.637   2.842  -0.161  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1       -0.575   1.973  -0.015  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -0.672   1.032  -0.378  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.730   3.874   0.499  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -3.807   3.475  -1.291  0.00  0.00    +0.025 C 
ATOM      6  C   LIG    1       -2.697   2.405  -1.205  0.00  0.00    +0.068 C 
ATOM      7  C   LIG    1       -1.992   2.360  -2.579  0.00  0.00    +0.025 C 
BRANCH   6   8
ATOM      8  C   LIG    1       -3.336   1.076  -0.783  0.00  0.00    -0.015 A 
ATOM      9  C   LIG    1       -3.829   0.916   0.517  0.00  0.00    +0.119 A 
ATOM     10  N   LIG    1       -4.393  -0.217   0.996  0.00  0.00    -0.221 NA
ATOM     11  C   LIG    1       -4.487  -1.252   0.141  0.00  0.00    +0.215 A 
ATOM     12  C   LIG    1       -4.052  -1.204  -1.170  0.00  0.00    +0.067 A 
ATOM     13  C   LIG    1       -3.470  -0.025  -1.636  0.00  0.00    +0.011 A 
BRANCH  11  14
ATOM     14  O   LIG    1       -5.066  -2.431   0.557  0.00  0.00    -0.471 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -5.404  -2.457   1.950  0.00  0.00    +0.302 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -6.696  -1.717   2.261  0.00  0.00    +0.378 C 
ATOM     17  F   LIG    1       -6.847  -1.616   3.609  0.00  0.00    -0.206 F 
ATOM     18  F   LIG    1       -7.755  -2.452   1.820  0.00  0.00    -0.206 F 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1        0.414   2.196   1.012  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.545   1.216   0.873  0.00  0.00    -0.026 A 
ATOM     21  C   LIG    1        1.557   0.022   1.607  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        2.589  -0.914   1.444  0.00  0.00    +0.048 A 
ATOM     23 CL   LIG    1        2.513  -2.337   2.423  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        3.630  -0.687   0.532  0.00  0.00    +0.018 A 
ATOM     25  C   LIG    1        3.600   0.516  -0.190  0.00  0.00    +0.129 A 
ATOM     26  F   LIG    1        4.580   0.790  -1.063  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1        2.580   1.452  -0.035  0.00  0.00    +0.044 A 
BRANCH  24  28
ATOM     28  C   LIG    1        4.763  -1.673   0.296  0.00  0.00    +0.110 C 
ATOM     29  C   LIG    1        4.895  -2.063  -1.177  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        3.932  -2.196  -1.929  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        6.164  -2.351  -1.622  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        6.237  -2.631  -2.590  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        7.313  -2.461  -0.881  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        8.354  -2.874  -1.383  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        7.202  -2.129   0.587  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        6.088  -1.125   0.838  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 8