REMARK  Name = BDB005944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.983   4.423   0.151  0.00  0.00    +0.146 A 
ATOM      2  C   LIG    1       -2.101   3.070  -0.230  0.00  0.00    +0.114 A 
ATOM      3  N   LIG    1       -3.124   2.687  -1.024  0.00  0.00    -0.250 NA
ATOM      4  C   LIG    1       -3.290   1.381  -1.308  0.00  0.00    +0.127 A 
ATOM      5  C   LIG    1       -2.409   0.410  -0.891  0.00  0.00    +0.082 A 
ATOM      6  C   LIG    1       -1.272   0.779  -0.195  0.00  0.00    +0.070 A 
ATOM      7  N   LIG    1       -0.284  -0.247  -0.025  0.00  0.00    -0.289 N 
ATOM      8  C   LIG    1       -0.646  -1.610  -0.085  0.00  0.00    +0.337 A 
ATOM      9  O   LIG    1        0.226  -2.478   0.000  0.00  0.00    -0.246 OA
ATOM     10  N   LIG    1       -2.000  -1.883  -0.310  0.00  0.00    -0.228 N 
ATOM     11  C   LIG    1       -2.676  -1.004  -1.148  0.00  0.00    +0.270 A 
ATOM     12  O   LIG    1       -3.446  -1.277  -2.062  0.00  0.00    -0.266 OA
ATOM     13  C   LIG    1       -1.153   2.129   0.251  0.00  0.00    +0.028 A 
ATOM     14  C   LIG    1       -0.203   2.577   1.203  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1       -0.110   3.913   1.581  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1       -0.987   4.840   1.040  0.00  0.00    +0.048 A 
ENDROOT
BRANCH  10  17
ATOM     17  C   LIG    1       -2.551  -3.199  -0.013  0.00  0.00    +0.056 A 
ATOM     18  C   LIG    1       -3.821  -3.603  -0.466  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1       -4.354  -4.856  -0.137  0.00  0.00    +0.043 A 
ATOM     20 CL   LIG    1       -5.907  -5.307  -0.731  0.00  0.00    -0.083 Cl
ATOM     21  C   LIG    1       -3.652  -5.738   0.672  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -2.414  -5.355   1.169  0.00  0.00    +0.003 A 
ATOM     23  C   LIG    1       -1.882  -4.100   0.840  0.00  0.00    +0.026 A 
ENDBRANCH  10  17
BRANCH   7  24
ATOM     24  C   LIG    1        1.156   0.096  -0.193  0.00  0.00    +0.095 C 
ATOM     25  C   LIG    1        1.703  -0.326  -1.570  0.00  0.00    +0.042 C 
ATOM     26  C   LIG    1        3.194  -0.021  -1.636  0.00  0.00    +0.111 C 
ATOM     27  N   LIG    1        3.950  -0.752  -0.587  0.00  0.00    -0.181 NA
ATOM     28  C   LIG    1        3.140  -1.350   0.502  0.00  0.00    +0.111 C 
ATOM     29  C   LIG    1        2.041  -0.403   0.965  0.00  0.00    +0.042 C 
BRANCH  27  30
ATOM     30  S   LIG    1        5.452  -0.078  -0.175  0.00  0.00    +0.029 S 
ATOM     31  O   LIG    1        5.269   0.686   1.040  0.00  0.00    -0.158 OA
ATOM     32  O   LIG    1        6.008   0.529  -1.365  0.00  0.00    -0.158 OA
ATOM     33  C   LIG    1        6.416  -1.531   0.190  0.00  0.00    +0.215 C 
ENDBRANCH  27  30
ENDBRANCH   7  24
BRANCH   1  35
ATOM     34  C   LIG    1       -2.828   6.658  -0.080  0.00  0.00    +0.277 C 
ATOM     35  O   LIG    1       -2.919   5.276  -0.394  0.00  0.00    -0.493 OA
ENDBRANCH   1  35
TORSDOF 4