REMARK  Name = BDB000049
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.100  -1.752  -0.959  0.00  0.00    +0.164 A 
ATOM      2  C   LIG    1       -0.333  -0.644  -0.141  0.00  0.00    +0.163 A 
ATOM      3  C   LIG    1       -1.630  -0.274   0.204  0.00  0.00    +0.062 A 
ATOM      4  C   LIG    1       -2.736  -0.994  -0.303  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -2.510  -2.081  -1.159  0.00  0.00    +0.080 A 
ATOM      6  N   LIG    1       -3.505  -2.793  -1.694  0.00  0.00    -0.235 NA
ATOM      7  C   LIG    1       -4.750  -2.420  -1.380  0.00  0.00    +0.223 A 
ATOM      8  N   LIG    1       -5.092  -1.411  -0.575  0.00  0.00    -0.220 NA
ATOM      9  C   LIG    1       -4.088  -0.704  -0.026  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1       -1.202  -2.445  -1.467  0.00  0.00    +0.078 A 
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1        1.473  -3.267  -1.917  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1        1.211  -2.064  -1.205  0.00  0.00    -0.491 OA
ENDBRANCH   1  12
BRANCH   9  13
ATOM     13  N   LIG    1       -4.392   0.359   0.869  0.00  0.00    -0.299 N 
ATOM     14  H   LIG    1       -3.880   0.210   1.733  0.00  0.00    +0.154 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -5.639   0.984   1.097  0.00  0.00    +0.034 A 
ATOM     16  C   LIG    1       -5.864   1.626   2.325  0.00  0.00    +0.046 A 
ATOM     17  C   LIG    1       -7.060   2.309   2.566  0.00  0.00    +0.078 A 
ATOM     18 CL   LIG    1       -7.308   3.065   4.094  0.00  0.00    -0.081 Cl
ATOM     19  C   LIG    1       -8.032   2.380   1.574  0.00  0.00    +0.142 A 
ATOM     20  F   LIG    1       -9.184   3.033   1.784  0.00  0.00    -0.204 F 
ATOM     21  C   LIG    1       -7.816   1.782   0.339  0.00  0.00    +0.041 A 
ATOM     22  C   LIG    1       -6.620   1.100   0.100  0.00  0.00    +0.026 A 
ENDBRANCH  13  15
ENDBRANCH   9  13
BRANCH   2  23
ATOM     23  O   LIG    1        0.695   0.069   0.420  0.00  0.00    -0.488 OA
BRANCH  23  24
ATOM     24  C   LIG    1        1.259   0.986  -0.525  0.00  0.00    +0.230 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.643   1.414  -0.042  0.00  0.00    +0.056 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.616   0.228  -0.003  0.00  0.00    +0.088 C 
BRANCH  26  27
ATOM     27  N   LIG    1        4.954   0.606   0.488  0.00  0.00    -0.298 NA
ATOM     28  C   LIG    1        5.701   1.425  -0.492  0.00  0.00    +0.112 C 
ATOM     29  C   LIG    1        7.131   1.720  -0.008  0.00  0.00    +0.175 C 
ATOM     30  O   LIG    1        7.856   0.510   0.249  0.00  0.00    -0.377 OA
ATOM     31  C   LIG    1        7.169  -0.265   1.239  0.00  0.00    +0.175 C 
ATOM     32  C   LIG    1        5.745  -0.612   0.780  0.00  0.00    +0.112 C 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 8