REMARK  Name = BDB048847
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.862   0.860  -0.610  0.00  0.00    -0.007 C 
ATOM      2  C   LIG    1        0.903   1.997  -0.512  0.00  0.00    +0.040 C 
ATOM      3  C   LIG    1       -0.172   1.634  -1.538  0.00  0.00    +0.028 C 
ATOM      4  C   LIG    1       -0.037   0.122  -1.806  0.00  0.00    +0.080 C 
ATOM      5  C   LIG    1        1.344  -0.165  -1.301  0.00  0.00    -0.001 C 
ENDROOT
BRANCH   1  15
ATOM      6  O   LIG    1        4.967   2.939   2.193  0.00  0.00    -0.267 OA
ATOM      7  C   LIG    1        4.720   1.986   1.463  0.00  0.00    +0.260 A 
ATOM      8  C   LIG    1        5.690   0.903   1.234  0.00  0.00    +0.066 A 
ATOM      9  C   LIG    1        5.304  -0.141   0.387  0.00  0.00    +0.097 A 
ATOM     10  C   LIG    1        6.229  -1.175   0.168  0.00  0.00    +0.067 A 
ATOM     11  C   LIG    1        7.490  -1.156   0.778  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1        7.849  -0.102   1.619  0.00  0.00    +0.002 A 
ATOM     13 CL   LIG    1        5.851  -2.512  -0.862  0.00  0.00    -0.081 Cl
ATOM     14  N   LIG    1        4.035  -0.161  -0.227  0.00  0.00    -0.228 NA
ATOM     15  C   LIG    1        3.209   0.808  -0.002  0.00  0.00    +0.137 A 
ATOM     16  C   LIG    1        6.948   0.933   1.849  0.00  0.00    +0.015 A 
ATOM     17  N   LIG    1        3.521   1.864   0.812  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1        2.866   2.609   0.989  0.00  0.00    +0.170 HD
ENDBRANCH   1  15
BRANCH   4  19
ATOM     19  N   LIG    1       -1.045  -0.770  -1.217  0.00  0.00    -0.296 NA
ATOM     20  C   LIG    1       -2.318  -0.683  -1.945  0.00  0.00    +0.085 C 
ATOM     21  C   LIG    1       -3.312  -1.748  -1.482  0.00  0.00    +0.023 C 
ATOM     22  C   LIG    1       -3.507  -1.817   0.038  0.00  0.00    +0.021 C 
ATOM     23  C   LIG    1       -2.172  -1.692   0.784  0.00  0.00    +0.023 C 
ATOM     24  C   LIG    1       -1.244  -0.611   0.228  0.00  0.00    +0.085 C 
BRANCH  22  25
ATOM     25  C   LIG    1       -4.595  -0.892   0.572  0.00  0.00    -0.044 A 
ATOM     26  C   LIG    1       -5.706  -1.459   1.222  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -6.731  -0.659   1.733  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -6.664   0.724   1.604  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -5.572   1.304   0.967  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -4.546   0.503   0.456  0.00  0.00    +0.004 A 
ENDBRANCH  22  25
ENDBRANCH   4  19
TORSDOF 3