REMARK  Name = BDB045092
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.164   1.749  -1.372  0.00  0.00    -0.291 OA
ATOM      2  C   LIG    1       -1.297   1.854  -0.904  0.00  0.00    +0.175 C 
ATOM      3  C   LIG    1       -2.032   0.657  -0.414  0.00  0.00    +0.026 C 
ATOM      4  C   LIG    1       -1.308  -0.677  -0.401  0.00  0.00    +0.089 C 
ATOM      5  C   LIG    1       -2.236  -1.794  -0.016  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -3.575  -1.564   0.380  0.00  0.00    +0.148 A 
ATOM      7  N   LIG    1       -4.056  -0.305   0.407  0.00  0.00    -0.300 N 
ATOM      8  H   LIG    1       -5.031  -0.166   0.648  0.00  0.00    +0.153 HD
ATOM      9  N   LIG    1       -4.220  -2.686   0.676  0.00  0.00    -0.158 NA
ATOM     10  N   LIG    1       -3.297  -3.644   0.465  0.00  0.00    -0.283 N 
ATOM     11  H   LIG    1       -3.560  -4.610   0.633  0.00  0.00    +0.188 HD
ATOM     12  C   LIG    1       -2.093  -3.164   0.032  0.00  0.00    +0.111 A 
ATOM     13  C   LIG    1       -3.320   0.798  -0.019  0.00  0.00    +0.031 C 
ATOM     14  C   LIG    1       -4.030   2.135  -0.059  0.00  0.00    +0.132 C 
ATOM     15  N   LIG    1       -3.434   3.089  -0.994  0.00  0.00    -0.304 NA
ATOM     16  H   LIG    1       -3.597   2.763  -1.947  0.00  0.00    +0.123 HD
ATOM     17  C   LIG    1       -1.986   3.206  -0.767  0.00  0.00    +0.161 C 
ENDROOT
BRANCH   4  18
ATOM     18  C   LIG    1       -0.167  -0.731   0.609  0.00  0.00    -0.032 A 
ATOM     19  C   LIG    1        1.143  -0.958   0.153  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1        2.217  -0.947   1.047  0.00  0.00    +0.129 A 
ATOM     21  C   LIG    1        1.997  -0.769   2.411  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        0.703  -0.550   2.881  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -0.369  -0.521   1.987  0.00  0.00    +0.005 A 
BRANCH  20  24
ATOM     24  O   LIG    1        3.516  -1.167   0.647  0.00  0.00    -0.456 OA
BRANCH  24  25
ATOM     25  C   LIG    1        3.986  -0.461  -0.438  0.00  0.00    +0.130 A 
ATOM     26  C   LIG    1        4.870  -1.138  -1.280  0.00  0.00    +0.067 A 
ATOM     27  C   LIG    1        5.416  -0.489  -2.390  0.00  0.00    +0.063 A 
ATOM     28 CL   LIG    1        6.492  -1.391  -3.399  0.00  0.00    -0.082 Cl
ATOM     29  C   LIG    1        5.086   0.846  -2.652  0.00  0.00    +0.059 A 
ATOM     30 CL   LIG    1        5.721   1.710  -4.007  0.00  0.00    -0.082 Cl
ATOM     31  C   LIG    1        4.216   1.528  -1.795  0.00  0.00    +0.025 A 
ATOM     32  C   LIG    1        3.674   0.879  -0.683  0.00  0.00    +0.048 A 
ENDBRANCH  24  25
ENDBRANCH  20  24
ENDBRANCH   4  18
TORSDOF 3