REMARK  Name = BDB056621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.780   0.824   0.791  0.00  0.00    +0.245 C 
ATOM      2  N   LIG    1       -1.786  -0.141  -0.212  0.00  0.00    -0.285 N 
ATOM      3  C   LIG    1       -0.549  -0.943  -0.349  0.00  0.00    +0.183 C 
ATOM      4  C   LIG    1       -0.802  -2.315  -0.935  0.00  0.00    +0.197 C 
ATOM      5  S   LIG    1       -1.473  -2.203  -2.572  0.00  0.00    -0.027 S 
ATOM      6  O   LIG    1       -0.364  -2.084  -3.497  0.00  0.00    -0.174 OA
ATOM      7  O   LIG    1       -2.430  -3.286  -2.706  0.00  0.00    -0.174 OA
ATOM      8  C   LIG    1       -2.390  -0.682  -2.583  0.00  0.00    +0.185 C 
ATOM      9  C   LIG    1       -2.869  -0.354  -1.183  0.00  0.00    +0.131 C 
ATOM     10  O   LIG    1       -0.766   1.016   1.477  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   3  11
ATOM     11  C   LIG    1        0.536  -0.174  -1.139  0.00  0.00    +0.235 C 
ATOM     12  N   LIG    1        1.807  -0.686  -1.020  0.00  0.00    -0.310 N 
ATOM     13  H   LIG    1        1.985  -1.527  -0.488  0.00  0.00    +0.149 HD
ATOM     14  O   LIG    1        0.276   0.799  -1.843  0.00  0.00    -0.274 OA
BRANCH  12  15
ATOM     15  C   LIG    1        2.900  -0.136  -1.788  0.00  0.00    +0.140 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.223  -0.554  -1.197  0.00  0.00    -0.025 A 
ATOM     17  C   LIG    1        4.795   0.107  -0.085  0.00  0.00    -0.029 A 
ATOM     18  C   LIG    1        6.034  -0.340   0.412  0.00  0.00    +0.006 A 
ATOM     19  C   LIG    1        6.684  -1.438  -0.154  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1        6.104  -2.098  -1.231  0.00  0.00    +0.041 A 
ATOM     21 CL   LIG    1        6.899  -3.454  -1.930  0.00  0.00    -0.084 Cl
ATOM     22  C   LIG    1        4.886  -1.665  -1.751  0.00  0.00    +0.025 A 
BRANCH  17  23
ATOM     23  C   LIG    1        4.155   1.310   0.574  0.00  0.00    +0.113 C 
BRANCH  23  24
ATOM     24  N   LIG    1        4.675   2.548   0.012  0.00  0.00    -0.326 NA
ATOM     25  H   LIG    1        4.431   2.598  -0.976  0.00  0.00    +0.119 HD
ATOM     26  H   LIG    1        4.208   3.337   0.458  0.00  0.00    +0.119 HD
ENDBRANCH  23  24
ENDBRANCH  17  23
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   3  11
BRANCH   1  27
ATOM     27  C   LIG    1       -3.038   1.676   1.094  0.00  0.00    +0.205 C 
BRANCH  27  29
ATOM     28  C   LIG    1       -3.244   0.924   3.538  0.00  0.00    +0.013 C 
ATOM     29  C   LIG    1       -3.970   1.074   2.187  0.00  0.00    -0.003 C 
ATOM     30  C   LIG    1       -4.523  -0.298   1.772  0.00  0.00    +0.013 C 
ATOM     31  C   LIG    1       -5.170   2.024   2.400  0.00  0.00    +0.013 C 
ENDBRANCH  27  29
BRANCH  27  32
ATOM     32  O   LIG    1       -2.578   2.969   1.523  0.00  0.00    -0.382 OA
ATOM     33  H   LIG    1       -1.727   2.814   1.984  0.00  0.00    +0.210 HD
ENDBRANCH  27  32
ENDBRANCH   1  27
TORSDOF 8