REMARK  Name = BDB006587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.228   1.390   0.464  0.00  0.00    +0.065 C 
ATOM      2  C   LIG    1        2.582   0.099   0.138  0.00  0.00    +0.042 A 
ATOM      3  N   LIG    1        3.274  -1.014  -0.307  0.00  0.00    -0.264 N 
ATOM      4  N   LIG    1        2.495  -2.093  -0.549  0.00  0.00    -0.166 NA
ATOM      5  C   LIG    1        1.282  -1.642  -0.245  0.00  0.00    +0.153 A 
ATOM      6  C   LIG    1       -0.050  -2.206  -0.231  0.00  0.00    +0.272 C 
ATOM      7  N   LIG    1       -0.893  -1.142   0.224  0.00  0.00    -0.253 N 
ATOM      8  C   LIG    1       -0.107   0.112   0.475  0.00  0.00    +0.146 C 
ATOM      9  O   LIG    1       -0.339  -3.352  -0.534  0.00  0.00    -0.268 OA
ATOM     10  C   LIG    1        1.272  -0.315   0.164  0.00  0.00    +0.030 A 
ENDROOT
BRANCH   7  11
ATOM     11  C   LIG    1       -2.270  -1.226   0.465  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -2.971  -0.210   1.010  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1       -4.334  -0.273   1.257  0.00  0.00    -0.315 N 
ATOM     14  C   LIG    1       -4.987   0.889   1.845  0.00  0.00    +0.152 C 
ATOM     15  C   LIG    1       -5.100  -1.404   0.964  0.00  0.00    +0.270 A 
ATOM     16  O   LIG    1       -6.306  -1.484   1.182  0.00  0.00    -0.266 OA
ATOM     17  C   LIG    1       -4.338  -2.535   0.352  0.00  0.00    +0.107 A 
ATOM     18 CL   LIG    1       -5.201  -3.968  -0.064  0.00  0.00    -0.078 Cl
ATOM     19  C   LIG    1       -3.020  -2.427   0.129  0.00  0.00    +0.050 A 
ENDBRANCH   7  11
BRANCH   8  20
ATOM     20  C   LIG    1       -0.411   1.258  -0.473  0.00  0.00    -0.022 A 
ATOM     21  C   LIG    1       -0.708   1.055  -1.834  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.984   2.136  -2.675  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -0.965   3.432  -2.168  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -1.303   4.763  -3.204  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -0.671   3.658  -0.826  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -0.395   2.578   0.017  0.00  0.00    +0.007 A 
ENDBRANCH   8  20
BRANCH   3  27
ATOM     27  C   LIG    1        4.736  -1.050  -0.543  0.00  0.00    +0.108 C 
ATOM     28  C   LIG    1        5.734  -1.062   0.592  0.00  0.00    +0.029 C 
ATOM     29  C   LIG    1        5.565  -2.282  -0.264  0.00  0.00    +0.029 C 
ENDBRANCH   3  27
TORSDOF 3