REMARK  Name = BDB054018
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.762   0.112  -0.085  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -1.817  -0.777  -0.088  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -2.971  -0.216  -0.521  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -2.663   1.070  -0.668  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -1.312   1.335  -0.422  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1        0.660  -0.230   0.222  0.00  0.00    +0.064 C 
BRANCH   6   7
ATOM      7  C   LIG    1        1.426  -0.577  -1.052  0.00  0.00    +0.103 C 
BRANCH   7  10
ATOM      8  N   LIG    1        3.664  -1.027  -1.910  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        3.257  -0.880  -2.830  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        2.865  -0.936  -0.759  0.00  0.00    +0.232 C 
ATOM     11  O   LIG    1        3.291  -1.129   0.368  0.00  0.00    -0.274 OA
BRANCH   8  12
ATOM     12  S   LIG    1        5.153  -1.748  -2.002  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        5.219  -2.857  -1.080  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        5.344  -1.969  -3.423  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        6.306  -0.467  -1.515  0.00  0.00    +0.188 C 
BRANCH  15  16
ATOM     16  C   LIG    1        6.164  -0.007  -0.074  0.00  0.00    +0.024 C 
BRANCH  16  17
ATOM     17  C   LIG    1        7.309   0.929   0.322  0.00  0.00    +0.001 C 
BRANCH  17  19
ATOM     18  C   LIG    1        8.293   2.342   2.161  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1        7.159   1.411   1.764  0.00  0.00    -0.003 C 
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   8  12
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  20
ATOM     20  C   LIG    1       -1.804  -2.210   0.197  0.00  0.00    +0.180 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.812  -2.595   1.258  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1       -2.568  -2.442   2.632  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1       -1.071  -1.824   3.230  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -3.537  -2.796   3.575  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.763  -3.299   3.152  0.00  0.00    +0.042 A 
ATOM     26 CL   LIG    1       -5.957  -3.732   4.312  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -5.032  -3.452   1.795  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -4.063  -3.100   0.854  0.00  0.00    +0.008 A 
ENDBRANCH  20  21
ENDBRANCH   2  20
BRANCH   4  29
ATOM     29  O   LIG    1       -3.583   1.979  -1.055  0.00  0.00    -0.475 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -4.912   1.466  -1.156  0.00  0.00    +0.231 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -5.830   2.622  -1.547  0.00  0.00    +0.041 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -7.281   2.169  -1.683  0.00  0.00    -0.000 C 
ATOM     33  C   LIG    1       -8.191   3.324  -2.069  0.00  0.00    +0.004 C 
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 14