REMARK  Name = BDB047444
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.849  -0.407   0.085  0.00  0.00    +0.170 A 
ATOM      2  C   LIG    1        1.713   0.631  -0.864  0.00  0.00    +0.062 A 
ATOM      3  C   LIG    1        0.358   0.954  -0.897  0.00  0.00    +0.151 A 
ATOM      4  N   LIG    1       -0.198   1.903  -1.688  0.00  0.00    -0.217 NA
ATOM      5  C   LIG    1        0.677   2.561  -2.470  0.00  0.00    +0.132 A 
ATOM      6  C   LIG    1        2.038   2.335  -2.531  0.00  0.00    +0.041 A 
ATOM      7 CL   LIG    1       -0.042   3.773  -3.454  0.00  0.00    -0.062 Cl
ATOM      8  N   LIG    1       -0.335   0.077  -0.052  0.00  0.00    -0.285 N 
ATOM      9  C   LIG    1        2.580   1.345  -1.716  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1        0.606  -0.721   0.614  0.00  0.00    +0.176 A 
ENDROOT
BRANCH   8  11
ATOM     11  C   LIG    1       -1.765  -0.019   0.025  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1       -2.566   1.113  -0.143  0.00  0.00    +0.026 A 
ATOM     13  C   LIG    1       -3.962   1.012  -0.092  0.00  0.00    +0.006 A 
ATOM     14  C   LIG    1       -4.608  -0.218   0.120  0.00  0.00    -0.042 A 
ATOM     15  C   LIG    1       -3.790  -1.347   0.274  0.00  0.00    +0.006 A 
ATOM     16  C   LIG    1       -2.391  -1.253   0.223  0.00  0.00    +0.026 A 
BRANCH  14  17
ATOM     17  C   LIG    1       -6.143  -0.288   0.174  0.00  0.00    -0.013 C 
ATOM     18  C   LIG    1       -6.697  -1.711   0.413  0.00  0.00    +0.015 C 
ATOM     19  C   LIG    1       -6.733   0.213  -1.162  0.00  0.00    +0.015 C 
ATOM     20  C   LIG    1       -6.663   0.603   1.324  0.00  0.00    +0.015 C 
ENDBRANCH  14  17
ENDBRANCH   8  11
BRANCH  10  21
ATOM     21  C   LIG    1        0.321  -1.600   1.727  0.00  0.00    +0.358 C 
ATOM     22  O   LIG    1       -0.592  -1.476   2.528  0.00  0.00    -0.243 OA
BRANCH  21  23
ATOM     23  O   LIG    1        1.200  -2.628   1.823  0.00  0.00    -0.476 OA
ATOM     24  H   LIG    1        1.922  -2.589   1.167  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  10  21
BRANCH   1  25
ATOM     25  O   LIG    1        2.971  -1.057   0.481  0.00  0.00    -0.453 OA
BRANCH  25  28
ATOM     26  C   LIG    1        6.534  -0.330   0.139  0.00  0.00    +0.124 A 
ATOM     27  C   LIG    1        5.288  -0.948   0.013  0.00  0.00    +0.091 A 
ATOM     28  C   LIG    1        4.162  -0.390   0.617  0.00  0.00    +0.132 A 
ATOM     29  C   LIG    1        4.274   0.770   1.384  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1        5.516   1.390   1.511  0.00  0.00    +0.007 A 
ATOM     31  C   LIG    1        6.643   0.845   0.887  0.00  0.00    +0.046 A 
BRANCH  26  33
ATOM     32  C   LIG    1        8.854  -0.403  -0.379  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        7.555  -0.966  -0.512  0.00  0.00    -0.495 OA
ENDBRANCH  26  33
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 7