REMARK  Name = BDB004431
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.168   0.520   0.475  0.00  0.00    -0.262 N 
ATOM      2  C   LIG    1       -0.348  -0.578  -0.043  0.00  0.00    +0.192 C 
ATOM      3  C   LIG    1        0.183  -1.198   1.236  0.00  0.00    +0.019 A 
ATOM      4  C   LIG    1       -0.271  -0.467   2.334  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1        0.046  -0.798   3.639  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        0.845  -1.923   3.841  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        1.295  -2.686   2.748  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1        0.960  -2.332   1.437  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1       -1.113   0.629   1.850  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1       -1.647   1.451   2.568  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  11
ATOM     11  C   LIG    1       -1.202  -1.599  -0.820  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -2.442  -2.044  -0.315  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -3.205  -2.990  -1.005  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -2.740  -3.510  -2.208  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       -3.678  -4.675  -3.058  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -1.517  -3.094  -2.727  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -0.753  -2.149  -2.037  0.00  0.00    +0.010 A 
ENDBRANCH   2  11
BRANCH   1  18
ATOM     18  C   LIG    1       -1.899   1.447  -0.376  0.00  0.00    +0.111 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -1.960   3.713  -1.471  0.00  0.00    +0.005 C 
ATOM     20  C   LIG    1       -1.128   2.736  -0.656  0.00  0.00    +0.016 C 
ENDBRANCH  18  20
ENDBRANCH   1  18
BRANCH   2  21
ATOM     21  O   LIG    1        0.599   0.011  -0.935  0.00  0.00    -0.340 OA
BRANCH  21  22
ATOM     22  C   LIG    1        1.950   0.149  -0.544  0.00  0.00    +0.147 C 
ATOM     23  C   LIG    1        2.202   1.243   0.500  0.00  0.00    +0.071 C 
ATOM     24  C   LIG    1        3.481   1.957   0.062  0.00  0.00    +0.140 C 
ATOM     25  C   LIG    1        3.542   1.658  -1.393  0.00  0.00    +0.002 C 
ATOM     26  C   LIG    1        2.707   0.669  -1.727  0.00  0.00    +0.003 C 
BRANCH  24  27
ATOM     27  O   LIG    1        3.387   3.355   0.247  0.00  0.00    -0.388 OA
ATOM     28  H   LIG    1        3.118   3.511   1.167  0.00  0.00    +0.210 HD
ENDBRANCH  24  27
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 6