REMARK  Name = BDB009621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.952  -0.878   0.146  0.00  0.00    -0.290 N 
ATOM      2  C   LIG    1       -0.304   0.402   0.543  0.00  0.00    +0.114 C 
ATOM      3  C   LIG    1        1.227   0.485   0.297  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1        1.880  -0.872   0.554  0.00  0.00    +0.026 C 
ATOM      5  C   LIG    1        1.264  -1.968  -0.324  0.00  0.00    +0.052 C 
ATOM      6  C   LIG    1        1.929  -3.309   0.059  0.00  0.00    +0.021 C 
ATOM      7  C   LIG    1       -0.237  -2.064  -0.034  0.00  0.00    +0.223 C 
ATOM      8  O   LIG    1       -0.791  -3.165  -0.082  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   2   9
ATOM      9  C   LIG    1       -0.981   1.610  -0.115  0.00  0.00    -0.026 A 
ATOM     10  C   LIG    1       -1.341   2.724   0.663  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1       -1.944   3.837   0.073  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1       -2.192   3.846  -1.297  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1       -2.939   5.216  -2.022  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1       -1.839   2.754  -2.085  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -1.234   1.641  -1.497  0.00  0.00    +0.007 A 
ENDBRANCH   2   9
BRANCH   3  16
ATOM     16  C   LIG    1        1.905   1.573   1.126  0.00  0.00    -0.041 A 
ATOM     17  C   LIG    1        2.512   2.660   0.474  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1        3.123   3.675   1.210  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1        3.853   5.003   0.394  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1        3.144   3.624   2.601  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1        2.550   2.550   3.261  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        1.935   1.532   2.530  0.00  0.00    +0.004 A 
ENDBRANCH   3  16
BRANCH   1  23
ATOM     23  C   LIG    1       -2.415  -0.994   0.431  0.00  0.00    +0.076 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -4.465  -0.929  -1.103  0.00  0.00    +0.006 C 
ATOM     25  C   LIG    1       -3.167  -1.647  -0.754  0.00  0.00    +0.019 C 
ENDBRANCH  23  25
BRANCH  23  26
ATOM     26  C   LIG    1       -2.665  -1.685   1.793  0.00  0.00    +0.019 C 
ATOM     27  C   LIG    1       -4.109  -1.612   2.266  0.00  0.00    +0.006 C 
ENDBRANCH  23  26
ENDBRANCH   1  23
BRANCH   5  28
ATOM     28  C   LIG    1        1.391  -1.734  -1.849  0.00  0.00    +0.093 C 
BRANCH  28  29
ATOM     29  C   LIG    1        2.795  -1.510  -2.318  0.00  0.00    +0.153 A 
ATOM     30  N   LIG    1        3.580  -2.521  -2.666  0.00  0.00    -0.275 N 
ATOM     31  H   LIG    1        3.380  -3.506  -2.704  0.00  0.00    +0.173 HD
ATOM     32  C   LIG    1        4.757  -1.986  -3.025  0.00  0.00    +0.440 A 
ATOM     33  O   LIG    1        5.732  -2.605  -3.418  0.00  0.00    -0.221 OA
ATOM     34  O   LIG    1        4.679  -0.624  -2.875  0.00  0.00    -0.296 OA
ATOM     35  N   LIG    1        3.356  -0.353  -2.402  0.00  0.00    -0.059 NA
ENDBRANCH  28  29
ENDBRANCH   5  28
TORSDOF 7