REMARK  Name = BDB042830
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.040  -0.504  -0.265  0.00  0.00    +0.087 C 
ATOM      2  C   LIG    1       -1.062   0.520   0.308  0.00  0.00    +0.092 C 
ATOM      3  C   LIG    1       -2.450  -0.101   0.500  0.00  0.00    +0.080 A 
ATOM      4  C   LIG    1       -2.530  -1.562   0.635  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -3.782  -2.136   0.835  0.00  0.00    +0.054 A 
ATOM      6  C   LIG    1       -4.960  -1.260   0.888  0.00  0.00    +0.273 A 
ATOM      7  N   LIG    1       -4.713   0.087   0.779  0.00  0.00    -0.242 N 
ATOM      8  H   LIG    1       -5.511   0.714   0.820  0.00  0.00    +0.192 HD
ATOM      9  O   LIG    1       -6.086  -1.720   1.034  0.00  0.00    -0.266 OA
ATOM     10  C   LIG    1       -3.907  -3.513   1.014  0.00  0.00    +0.052 A 
ATOM     11  C   LIG    1       -2.757  -4.288   1.015  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -2.853  -5.609   1.212  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -1.499  -3.717   0.828  0.00  0.00    +0.062 A 
ATOM     14  C   LIG    1       -1.371  -2.342   0.598  0.00  0.00    +0.040 A 
ATOM     15  N   LIG    1       -3.495   0.670   0.600  0.00  0.00    -0.175 NA
ATOM     16  N   LIG    1       -0.091  -1.776   0.487  0.00  0.00    -0.339 N 
ATOM     17  H   LIG    1        0.582  -2.461   0.146  0.00  0.00    +0.146 HD
ENDROOT
BRANCH   1  22
ATOM     18  C   LIG    1        5.573   0.778   0.148  0.00  0.00    +0.104 C 
ATOM     19  N   LIG    1        4.127   0.639   0.005  0.00  0.00    -0.305 NA
ATOM     20  C   LIG    1        3.498   0.199   1.247  0.00  0.00    +0.084 C 
ATOM     21  C   LIG    1        1.973   0.347   1.147  0.00  0.00    +0.021 C 
ATOM     22  C   LIG    1        1.422   0.035  -0.262  0.00  0.00    +0.013 C 
ATOM     23  C   LIG    1        2.400  -0.885  -1.010  0.00  0.00    +0.021 C 
ATOM     24  C   LIG    1        3.791  -0.239  -1.125  0.00  0.00    +0.084 C 
ENDBRANCH   1  22
BRANCH   2  25
ATOM     25  C   LIG    1       -1.117   1.823  -0.495  0.00  0.00    -0.018 A 
ATOM     26  C   LIG    1       -1.603   1.922  -1.813  0.00  0.00    +0.045 A 
ATOM     27 CL   LIG    1       -2.223   0.567  -2.689  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -1.608   3.154  -2.479  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -1.136   4.302  -1.847  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -0.662   4.226  -0.543  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -0.656   3.001   0.128  0.00  0.00    +0.006 A 
ENDBRANCH   2  25
TORSDOF 2