REMARK  Name = BDB054031
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.796   1.050   1.716  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -2.152   0.310   0.603  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -2.567  -0.935   0.929  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -2.625  -0.924   2.256  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -2.156   0.275   2.803  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1       -1.159   2.401   1.703  0.00  0.00    +0.064 C 
BRANCH   6   7
ATOM      7  C   LIG    1        0.316   2.337   2.090  0.00  0.00    +0.103 C 
BRANCH   7  10
ATOM      8  N   LIG    1        1.452   0.424   1.046  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        1.117  -0.143   1.824  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        1.132   1.784   0.948  0.00  0.00    +0.232 C 
ATOM     11  O   LIG    1        1.468   2.478  -0.002  0.00  0.00    -0.274 OA
BRANCH   8  12
ATOM     12  S   LIG    1        2.074  -0.493  -0.190  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        2.184  -1.828   0.360  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        1.298  -0.240  -1.383  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        3.729   0.168  -0.381  0.00  0.00    +0.188 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.516  -0.618  -1.425  0.00  0.00    +0.024 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.929  -0.056  -1.589  0.00  0.00    +0.001 C 
BRANCH  17  19
ATOM     18  C   LIG    1        7.025  -2.204  -2.427  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1        6.728  -0.738  -2.702  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       -2.017   0.638  -0.818  0.00  0.00    +0.180 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.914   1.765  -1.281  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1       -4.318   1.692  -1.280  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1       -5.171   0.278  -0.779  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -5.091   2.770  -1.726  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -4.470   3.924  -2.193  0.00  0.00    +0.042 A 
ATOM     26 CL   LIG    1       -5.423   5.247  -2.738  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -3.083   4.010  -2.231  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -2.311   2.935  -1.786  0.00  0.00    +0.008 A 
ENDBRANCH  20  21
ENDBRANCH   2  20
BRANCH   4  29
ATOM     29  O   LIG    1       -3.043  -1.994   2.965  0.00  0.00    -0.473 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -3.564  -3.085   2.196  0.00  0.00    +0.169 C 
ATOM     31  C   LIG    1       -2.435  -4.040   1.811  0.00  0.00    +0.051 C 
ATOM     32  C   LIG    1       -4.570  -3.807   3.092  0.00  0.00    +0.051 C 
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 12