REMARK  Name = BDB040580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.840  -1.077   1.216  0.00  0.00    +0.226 C 
ATOM      2  N   LIG    1        0.849  -1.942   1.653  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        0.648  -2.781   1.128  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.993   0.023   1.744  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        3.351  -2.938   0.425  0.00  0.00    +0.029 C 
ATOM      6  C   LIG    1        2.694  -1.595   0.041  0.00  0.00    +0.101 C 
ATOM      7  C   LIG    1        1.786  -1.832  -1.184  0.00  0.00    +0.029 C 
BRANCH   6   8
ATOM      8  C   LIG    1        3.772  -0.565  -0.293  0.00  0.00    +0.144 A 
ATOM      9  N   LIG    1        3.497   0.373  -1.223  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        4.456   1.293  -1.462  0.00  0.00    +0.160 A 
ATOM     11  C   LIG    1        5.684   1.322  -0.837  0.00  0.00    +0.166 A 
ATOM     12  C   LIG    1        5.874   0.311   0.079  0.00  0.00    +0.160 A 
ATOM     13  N   LIG    1        4.952  -0.636   0.360  0.00  0.00    -0.236 NA
BRANCH  11  14
ATOM     14  O   LIG    1        6.535   2.318  -1.193  0.00  0.00    -0.403 OA
BRANCH  14  15
ATOM     15  C   LIG    1        7.796   2.341  -0.545  0.00  0.00    +0.575 C 
ATOM     16  F   LIG    1        7.650   2.491   0.787  0.00  0.00    -0.133 F 
ATOM     17  F   LIG    1        8.484   1.208  -0.797  0.00  0.00    -0.133 F 
ATOM     18  F   LIG    1        8.509   3.385  -1.017  0.00  0.00    -0.133 F 
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1       -0.105  -1.551   2.667  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -1.361  -1.017   2.031  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -1.456   0.329   1.669  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1       -2.611   0.833   1.054  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1       -2.569   2.514   0.638  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -3.718   0.002   0.778  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -3.592  -1.361   1.123  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1       -4.828  -2.528   0.784  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -2.436  -1.859   1.740  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -4.993   0.525   0.120  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1       -5.598   1.732   0.832  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1       -5.612   1.854   2.056  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1       -6.224   2.662   0.037  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1       -6.634   3.448   0.523  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1       -6.577   2.532  -1.282  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1       -7.321   3.345  -1.823  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1       -6.084   1.296  -1.993  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1       -4.791   0.784  -1.378  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 7