REMARK  Name = BDB004513
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.104  -0.997  -0.895  0.00  0.00    +0.150 C 
ATOM      2  C   LIG    1       -0.995  -0.199   0.422  0.00  0.00    +0.069 C 
ATOM      3  C   LIG    1        0.413   0.452   0.341  0.00  0.00    +0.101 C 
ATOM      4  C   LIG    1        0.421   1.854  -0.272  0.00  0.00    -0.009 A 
ATOM      5  C   LIG    1        0.861   2.771   0.683  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        0.963   4.124   0.436  0.00  0.00    +0.043 A 
ATOM      7  C   LIG    1        0.612   4.563  -0.840  0.00  0.00    +0.043 A 
ATOM      8  C   LIG    1        0.181   3.660  -1.825  0.00  0.00    +0.020 A 
ATOM      9 CL   LIG    1        0.714   6.240  -1.217  0.00  0.00    -0.083 Cl
ATOM     10  N   LIG    1        1.169   2.120   1.862  0.00  0.00    -0.284 N 
ATOM     11  H   LIG    1        1.502   2.555   2.710  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1        0.085   2.293  -1.545  0.00  0.00    +0.008 A 
ATOM     13  C   LIG    1        0.950   0.754   1.768  0.00  0.00    +0.230 C 
ATOM     14  O   LIG    1        1.129  -0.030   2.685  0.00  0.00    -0.274 OA
ATOM     15  C   LIG    1        1.236  -0.626  -0.444  0.00  0.00    +0.041 C 
ATOM     16  C   LIG    1        2.520  -0.075  -1.109  0.00  0.00    +0.039 C 
ATOM     17  C   LIG    1        3.340  -1.154  -1.828  0.00  0.00    +0.086 C 
ATOM     18  N   LIG    1        3.695  -2.302  -0.992  0.00  0.00    -0.305 NA
ATOM     19  C   LIG    1        4.746  -1.990  -0.028  0.00  0.00    +0.104 C 
ATOM     20  C   LIG    1        2.505  -2.882  -0.360  0.00  0.00    +0.086 C 
ATOM     21  C   LIG    1        1.657  -1.861   0.408  0.00  0.00    +0.039 C 
ATOM     22  N   LIG    1        0.260  -1.024  -1.499  0.00  0.00    -0.298 NA
ATOM     23  H   LIG    1        0.443  -1.979  -1.829  0.00  0.00    +0.123 HD
ENDROOT
BRANCH   2  24
ATOM     24  C   LIG    1       -2.166   0.717   0.766  0.00  0.00    -0.004 A 
ATOM     25  C   LIG    1       -2.518   0.898   2.115  0.00  0.00    +0.145 A 
ATOM     26  F   LIG    1       -1.831   0.239   3.060  0.00  0.00    -0.204 F 
ATOM     27  C   LIG    1       -3.568   1.737   2.491  0.00  0.00    +0.076 A 
ATOM     28 CL   LIG    1       -3.979   1.940   4.151  0.00  0.00    -0.081 Cl
ATOM     29  C   LIG    1       -4.295   2.418   1.520  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -3.965   2.256   0.176  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -2.912   1.415  -0.198  0.00  0.00    +0.007 A 
ENDBRANCH   2  24
BRANCH   1  35
ATOM     32  C   LIG    1       -3.496  -3.800   0.122  0.00  0.00    +0.128 C 
ATOM     33  N   LIG    1       -2.858  -2.524  -0.083  0.00  0.00    -0.317 N 
ATOM     34  H   LIG    1       -3.423  -1.690   0.014  0.00  0.00    +0.148 HD
ATOM     35  C   LIG    1       -1.616  -2.438  -0.674  0.00  0.00    +0.230 C 
ATOM     36  O   LIG    1       -0.972  -3.424  -1.029  0.00  0.00    -0.274 OA
ENDBRANCH   1  35
TORSDOF 2