REMARK  Name = BDB005946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.254   4.255   1.060  0.00  0.00    +0.146 A 
ATOM      2  C   LIG    1        0.345   3.126   0.466  0.00  0.00    +0.114 A 
ATOM      3  N   LIG    1        1.222   3.295  -0.547  0.00  0.00    -0.250 NA
ATOM      4  C   LIG    1        1.872   2.227  -1.044  0.00  0.00    +0.127 A 
ATOM      5  C   LIG    1        1.612   0.937  -0.636  0.00  0.00    +0.082 A 
ATOM      6  C   LIG    1        0.608   0.710   0.287  0.00  0.00    +0.070 A 
ATOM      7  N   LIG    1        0.214  -0.660   0.448  0.00  0.00    -0.288 N 
ATOM      8  C   LIG    1        1.181  -1.673   0.322  0.00  0.00    +0.337 A 
ATOM      9  O   LIG    1        0.945  -2.811   0.732  0.00  0.00    -0.246 OA
ATOM     10  N   LIG    1        2.362  -1.334  -0.364  0.00  0.00    -0.228 N 
ATOM     11  C   LIG    1        2.415  -0.176  -1.139  0.00  0.00    +0.270 A 
ATOM     12  O   LIG    1        3.082   0.033  -2.147  0.00  0.00    -0.266 OA
ATOM     13  C   LIG    1        0.035   1.832   0.959  0.00  0.00    +0.028 A 
ATOM     14  C   LIG    1       -0.757   1.749   2.131  0.00  0.00    +0.012 A 
ATOM     15  C   LIG    1       -1.325   2.876   2.720  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1       -1.093   4.127   2.172  0.00  0.00    +0.048 A 
ENDROOT
BRANCH  10  17
ATOM     17  C   LIG    1        3.419  -2.328  -0.454  0.00  0.00    +0.056 A 
ATOM     18  C   LIG    1        3.694  -3.167   0.643  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1        4.725  -4.110   0.599  0.00  0.00    +0.043 A 
ATOM     20 CL   LIG    1        5.029  -5.109   1.967  0.00  0.00    -0.083 Cl
ATOM     21  C   LIG    1        5.516  -4.241  -0.535  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        5.273  -3.418  -1.629  0.00  0.00    +0.003 A 
ATOM     23  C   LIG    1        4.241  -2.471  -1.585  0.00  0.00    +0.026 A 
ENDBRANCH  10  17
BRANCH   7  24
ATOM     24  C   LIG    1       -1.214  -1.022   0.698  0.00  0.00    +0.109 C 
ATOM     25  C   LIG    1       -2.245  -0.166  -0.090  0.00  0.00    +0.134 C 
ATOM     26  N   LIG    1       -3.484  -0.962  -0.087  0.00  0.00    -0.179 NA
ATOM     27  C   LIG    1       -3.175  -2.366   0.197  0.00  0.00    +0.111 C 
ATOM     28  C   LIG    1       -1.654  -2.421   0.213  0.00  0.00    +0.043 C 
BRANCH  26  29
ATOM     29  S   LIG    1       -4.750  -0.555  -1.101  0.00  0.00    +0.029 S 
ATOM     30  O   LIG    1       -4.871   0.886  -1.088  0.00  0.00    -0.158 OA
ATOM     31  O   LIG    1       -5.868  -1.411  -0.767  0.00  0.00    -0.158 OA
ATOM     32  C   LIG    1       -4.152  -1.040  -2.710  0.00  0.00    +0.215 C 
ENDBRANCH  26  29
ENDBRANCH   7  24
BRANCH   1  34
ATOM     33  C   LIG    1       -0.623   6.623   0.948  0.00  0.00    +0.277 C 
ATOM     34  O   LIG    1        0.067   5.469   0.491  0.00  0.00    -0.493 OA
ENDBRANCH   1  34
TORSDOF 4