REMARK  Name = BDB052226
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.670  -1.968  -0.345  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1       -0.068  -1.043   0.427  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        1.193  -0.699   0.103  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1        1.828  -1.238  -0.991  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1        1.108  -2.161  -1.704  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1        1.772  -2.897  -3.104  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -0.137  -2.554  -1.411  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        1.789   0.282   0.900  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1        1.148   0.613   1.615  0.00  0.00    +0.154 HD
BRANCH   8  10
ATOM     10  C   LIG    1        3.133   0.467   1.286  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        3.520   1.741   1.733  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1        4.839   1.960   2.099  0.00  0.00    -0.042 A 
ATOM     13  C   LIG    1        5.453   3.219   2.629  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1        6.947   2.925   2.435  0.00  0.00    +0.009 C 
ATOM     15  C   LIG    1        7.112   1.401   2.541  0.00  0.00    +0.036 C 
ATOM     16  C   LIG    1        5.781   0.931   2.046  0.00  0.00    -0.044 A 
ATOM     17  C   LIG    1        5.423  -0.336   1.627  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1        4.097  -0.560   1.240  0.00  0.00    +0.023 A 
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  19
ATOM     19  S   LIG    1       -2.307  -2.422   0.133  0.00  0.00    -0.066 S 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.083  -0.750   0.083  0.00  0.00    +0.193 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -4.450  -0.867  -0.600  0.00  0.00    -0.016 A 
ATOM     22  C   LIG    1       -4.624  -0.602  -1.997  0.00  0.00    -0.013 A 
ATOM     23  C   LIG    1       -5.922  -0.738  -2.559  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -6.142  -0.471  -3.921  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -5.099  -0.080  -4.755  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.819   0.043  -4.237  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -6.997  -1.148  -1.761  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -6.817  -1.437  -0.414  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -3.585  -0.216  -2.883  0.00  0.00    +0.009 A 
ATOM     30  C   LIG    1       -5.557  -1.306   0.158  0.00  0.00    +0.006 A 
ENDBRANCH  20  21
BRANCH  20  32
ATOM     31  O   LIG    1       -4.040   0.514   1.965  0.00  0.00    -0.249 OA
ATOM     32  C   LIG    1       -3.101  -0.108   1.484  0.00  0.00    +0.323 C 
BRANCH  32  33
ATOM     33  O   LIG    1       -1.931  -0.188   2.171  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1       -1.219  -0.658   1.680  0.00  0.00    +0.295 HD
ENDBRANCH  32  33
ENDBRANCH  20  32
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 7