REMARK  Name = BDB004445
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.556  -0.253   0.563  0.00  0.00    -0.255 N 
ATOM      2  C   LIG    1        0.113  -0.544   0.581  0.00  0.00    +0.192 C 
ATOM      3  C   LIG    1        0.099  -2.027   0.247  0.00  0.00    +0.019 A 
ATOM      4  C   LIG    1        1.396  -2.467  -0.002  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1        1.701  -3.779  -0.321  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        0.648  -4.690  -0.381  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -0.667  -4.275  -0.110  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1       -0.948  -2.942   0.215  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1        2.314  -1.347   0.194  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1        3.520  -1.445   0.067  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  11
ATOM     11  C   LIG    1       -0.464  -0.232   1.977  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -1.337   0.852   2.189  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -1.839   1.140   3.462  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -1.466   0.354   4.548  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       -2.083   0.709   6.114  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -0.590  -0.712   4.374  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -0.088  -0.999   3.100  0.00  0.00    +0.010 A 
ENDBRANCH   2  11
BRANCH   1  19
ATOM     18  C   LIG    1        3.174   1.154   1.823  0.00  0.00    +0.033 C 
ATOM     19  C   LIG    1        2.082   1.100   0.747  0.00  0.00    +0.107 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.497   1.748  -0.570  0.00  0.00    -0.027 A 
ATOM     21  C   LIG    1        1.609   2.621  -1.224  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1        1.953   3.223  -2.437  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1        3.190   2.954  -3.014  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1        3.614   3.692  -4.510  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1        4.083   2.087  -2.391  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        3.736   1.487  -1.177  0.00  0.00    +0.007 A 
ENDBRANCH  19  20
ENDBRANCH   1  19
BRANCH   2  27
ATOM     27  O   LIG    1       -0.443   0.291  -0.439  0.00  0.00    -0.348 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -1.667  -0.123  -1.037  0.00  0.00    +0.163 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -2.183   1.035  -1.886  0.00  0.00    +0.030 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -3.402   0.692  -2.746  0.00  0.00    +0.030 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -4.664   0.382  -1.950  0.00  0.00    +0.156 C 
BRANCH  31  32
ATOM     32  O   LIG    1       -4.540  -0.873  -1.296  0.00  0.00    -0.395 OA
ATOM     33  H   LIG    1       -5.406  -1.068  -0.896  0.00  0.00    +0.209 HD
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   2  27
TORSDOF 9