REMARK  Name = BDB012894
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.730  -1.297  -1.116  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.431  -0.873  -0.901  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        0.679  -1.608  -1.496  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.937  -0.930  -0.942  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        1.475   0.522  -0.807  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.028   0.389  -0.342  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -1.949  -2.271  -1.837  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.359   0.600   0.607  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -5.046  -0.073  -0.322  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -4.112  -0.801  -0.952  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -4.397  -1.435  -1.692  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.831  -0.588  -0.510  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -2.974   0.305   0.534  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -6.045   0.776   2.459  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.048   1.523   1.570  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -5.734   2.686   0.851  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        2.318  -1.480   0.360  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1        1.573  -1.801   0.971  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        3.512  -1.334   1.019  0.00  0.00    +0.246 C 
ATOM     20  O   LIG    1        3.608  -1.590   2.214  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1        4.680  -0.808   0.294  0.00  0.00    +0.055 A 
ATOM     22  C   LIG    1        5.371  -1.564  -0.656  0.00  0.00    +0.053 A 
ATOM     23 CL   LIG    1        4.919  -3.179  -1.068  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        6.481  -1.010  -1.300  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        6.905   0.284  -0.985  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        6.227   1.027  -0.018  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        5.118   0.480   0.629  0.00  0.00    +0.014 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4