REMARK  Name = BDB052229
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.780   1.149  -0.071  0.00  0.00    -0.066 S 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        0.661   0.219  -0.520  0.00  0.00    +0.192 A 
ATOM      3  N   LIG    1        1.846   0.774  -0.220  0.00  0.00    -0.207 NA
ATOM      4  C   LIG    1        2.959   0.095  -0.539  0.00  0.00    +0.129 A 
ATOM      5  C   LIG    1        2.902  -1.106  -1.202  0.00  0.00    +0.084 A 
ATOM      6  C   LIG    1        1.642  -1.568  -1.476  0.00  0.00    +0.135 A 
ATOM      7 CL   LIG    1        1.415  -3.057  -2.299  0.00  0.00    -0.062 Cl
ATOM      8  N   LIG    1        0.503  -0.943  -1.154  0.00  0.00    -0.210 NA
BRANCH   4   9
ATOM      9  N   LIG    1        4.164   0.721  -0.211  0.00  0.00    -0.299 N 
ATOM     10  H   LIG    1        3.955   1.625   0.209  0.00  0.00    +0.154 HD
BRANCH   9  11
ATOM     11  C   LIG    1        5.416   0.215   0.182  0.00  0.00    +0.034 A 
ATOM     12  C   LIG    1        5.630  -1.108   0.582  0.00  0.00    +0.043 A 
ATOM     13  C   LIG    1        6.911  -1.547   0.926  0.00  0.00    +0.043 A 
ATOM     14 CL   LIG    1        7.146  -3.179   1.423  0.00  0.00    -0.083 Cl
ATOM     15  C   LIG    1        7.998  -0.680   0.875  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1        7.803   0.640   0.478  0.00  0.00    +0.003 A 
ATOM     17  C   LIG    1        6.522   1.079   0.134  0.00  0.00    +0.023 A 
ENDBRANCH   9  11
ENDBRANCH   4   9
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1       -2.030  -0.200  -0.021  0.00  0.00    +0.193 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -3.408   0.384   0.303  0.00  0.00    -0.016 A 
ATOM     20  C   LIG    1       -4.393   0.628  -0.704  0.00  0.00    -0.013 A 
ATOM     21  C   LIG    1       -5.650   1.159  -0.310  0.00  0.00    -0.018 A 
ATOM     22  C   LIG    1       -6.651   1.403  -1.265  0.00  0.00    +0.008 A 
ATOM     23  C   LIG    1       -6.436   1.142  -2.615  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -5.213   0.636  -3.027  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -5.902   1.451   1.037  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -4.931   1.240   2.009  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -4.208   0.385  -2.089  0.00  0.00    +0.009 A 
ATOM     28  C   LIG    1       -3.696   0.717   1.646  0.00  0.00    +0.006 A 
ENDBRANCH  18  19
BRANCH  18  30
ATOM     29  O   LIG    1       -0.833  -1.233   1.890  0.00  0.00    -0.249 OA
ATOM     30  C   LIG    1       -1.623  -1.302   0.960  0.00  0.00    +0.323 C 
BRANCH  30  31
ATOM     31  O   LIG    1       -2.274  -2.467   0.732  0.00  0.00    -0.480 OA
ATOM     32  H   LIG    1       -1.937  -3.071   1.426  0.00  0.00    +0.295 HD
ENDBRANCH  30  31
ENDBRANCH  18  30
ENDBRANCH   1  18
TORSDOF 7