REMARK  Name = BDB054606
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.595   0.227  -0.455  0.00  0.00    +0.018 A 
ATOM      2  C   LIG    1       -2.443  -0.315  -1.432  0.00  0.00    +0.141 A 
ATOM      3  C   LIG    1       -3.830  -0.338  -1.248  0.00  0.00    +0.092 A 
ATOM      4  C   LIG    1       -4.397   0.140  -0.066  0.00  0.00    +0.124 A 
ATOM      5  C   LIG    1       -3.563   0.659   0.921  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -2.174   0.698   0.732  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        0.640   1.290  -0.343  0.00  0.00    +0.069 C 
ATOM      8  C   LIG    1       -0.134   0.235  -0.643  0.00  0.00    +0.016 C 
BRANCH   7  11
ATOM      9  N   LIG    1        2.765   0.258  -0.999  0.00  0.00    -0.186 N 
ATOM     10  H   LIG    1        2.284  -0.611  -1.202  0.00  0.00    +0.176 HD
ATOM     11  C   LIG    1        2.113   1.387  -0.504  0.00  0.00    +0.256 C 
ATOM     12  O   LIG    1        2.697   2.405  -0.163  0.00  0.00    -0.269 OA
BRANCH   9  13
ATOM     13  S   LIG    1        4.355   0.220  -1.460  0.00  0.00    +0.045 S 
ATOM     14  O   LIG    1        4.591  -1.152  -1.865  0.00  0.00    -0.155 OA
ATOM     15  O   LIG    1        4.599   1.305  -2.382  0.00  0.00    -0.155 OA
BRANCH  13  16
ATOM     16  C   LIG    1        5.266   0.511   0.060  0.00  0.00    +0.189 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.950  -0.511   1.143  0.00  0.00    +0.024 C 
BRANCH  17  18
ATOM     18  C   LIG    1        5.604  -0.214   2.498  0.00  0.00    +0.001 C 
BRANCH  18  20
ATOM     19  C   LIG    1        7.769   1.123   2.317  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        7.135  -0.249   2.496  0.00  0.00    -0.003 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   9  13
ENDBRANCH   7  11
ENDBRANCH   1   8
BRANCH   2  21
ATOM     21  O   LIG    1       -1.937  -0.747  -2.638  0.00  0.00    -0.436 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -1.805  -2.125  -2.776  0.00  0.00    +0.239 A 
ATOM     23  C   LIG    1       -1.898  -2.665  -4.057  0.00  0.00    +0.103 A 
ATOM     24 CL   LIG    1       -2.229  -1.702  -5.446  0.00  0.00    -0.078 Cl
ATOM     25  C   LIG    1       -1.722  -4.039  -4.207  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -1.454  -4.820  -3.084  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1       -1.365  -4.194  -1.850  0.00  0.00    +0.115 A 
ATOM     28  N   LIG    1       -1.523  -2.865  -1.670  0.00  0.00    -0.220 NA
ENDBRANCH  21  22
ENDBRANCH   2  21
BRANCH   4  29
ATOM     29  O   LIG    1       -5.759   0.055  -0.020  0.00  0.00    -0.490 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -6.444   0.346   1.204  0.00  0.00    +0.257 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -6.938   1.794   1.228  0.00  0.00    +0.200 C 
BRANCH  31  32
ATOM     32  O   LIG    1       -5.911   2.660   1.720  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1       -6.294   4.026   1.637  0.00  0.00    +0.194 C 
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 13