REMARK  Name = BDB040449
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.473  -1.487  -0.445  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1       -1.050  -0.733   0.635  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -1.413   0.204   0.760  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.071  -2.635  -0.640  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -2.847  -1.733  -2.559  0.00  0.00    +0.025 C 
ATOM      6  C   LIG    1       -2.493  -0.782  -1.384  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1       -1.779   0.462  -1.976  0.00  0.00    +0.025 C 
BRANCH   6   8
ATOM      8  C   LIG    1       -3.805  -0.459  -0.645  0.00  0.00    -0.033 A 
ATOM      9  C   LIG    1       -4.561   0.697  -0.933  0.00  0.00    +0.005 A 
ATOM     10  C   LIG    1       -5.785   0.936  -0.293  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -6.287   0.028   0.650  0.00  0.00    +0.037 A 
ATOM     12  C   LIG    1       -5.546  -1.125   0.948  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1       -4.330  -1.371   0.295  0.00  0.00    +0.005 A 
BRANCH  11  14
ATOM     14  C   LIG    1       -7.602   0.338   1.285  0.00  0.00    +0.242 C 
ATOM     15  O   LIG    1       -8.145   1.427   1.142  0.00  0.00    -0.270 OA
ATOM     16  N   LIG    1       -8.213  -0.640   2.022  0.00  0.00    -0.325 N 
ATOM     17  H   LIG    1       -7.943  -1.612   1.988  0.00  0.00    +0.145 HD
ATOM     18  H   LIG    1       -9.150  -0.430   2.344  0.00  0.00    +0.145 HD
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1       -0.069  -1.222   1.578  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.317  -0.775   1.195  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1        2.019  -1.435   0.183  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        3.305  -1.022  -0.192  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        4.030  -1.900  -1.498  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        3.946   0.063   0.446  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        3.212   0.736   1.448  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1        3.820   2.129   2.283  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        1.922   0.322   1.813  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1        5.359   0.477   0.042  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1        6.332   0.577   1.213  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        6.311  -0.190   2.174  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        7.318   1.526   1.103  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        7.980   1.554   1.867  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        7.693   2.212  -0.022  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        8.759   2.823  -0.066  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        6.784   2.088  -1.222  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        5.360   1.755  -0.804  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 6