REMARK  Name = BDB054498
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.378  -2.224   0.236  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1       -1.993  -2.779   0.120  0.00  0.00    +0.062 A 
ATOM      3  C   LIG    1       -0.812  -2.059  -0.164  0.00  0.00    +0.071 A 
ATOM      4  C   LIG    1        0.429  -2.710  -0.228  0.00  0.00    +0.011 A 
ATOM      5  C   LIG    1        1.435  -1.736  -0.508  0.00  0.00    +0.008 A 
ATOM      6  C   LIG    1        0.800  -0.504  -0.632  0.00  0.00    +0.052 A 
ATOM      7  C   LIG    1        1.518   0.674  -0.911  0.00  0.00    +0.051 A 
ATOM      8  C   LIG    1        2.905   0.582  -1.053  0.00  0.00    +0.050 A 
ATOM      9  C   LIG    1        3.562  -0.637  -0.932  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1        2.837  -1.802  -0.664  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        0.492  -4.095  -0.017  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -0.697  -4.741   0.243  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1       -0.555  -0.718  -0.417  0.00  0.00    -0.338 N 
ATOM     14  N   LIG    1       -1.890  -4.127   0.310  0.00  0.00    -0.258 NA
ENDROOT
BRANCH   8  15
ATOM     15  N   LIG    1        3.681   1.747  -1.324  0.00  0.00    -0.221 N 
ATOM     16  H   LIG    1        3.377   2.283  -2.139  0.00  0.00    +0.173 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.973   2.809  -0.040  0.00  0.00    +0.040 S 
ATOM     18  O   LIG    1        2.880   2.763   0.904  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        4.366   4.058  -0.659  0.00  0.00    -0.155 OA
ATOM     20  C   LIG    1        5.425   2.089   0.696  0.00  0.00    +0.218 C 
ENDBRANCH  15  17
ENDBRANCH   8  15
BRANCH  13  21
ATOM     21  C   LIG    1       -1.533   0.363  -0.474  0.00  0.00    +0.122 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -1.682   1.082   0.866  0.00  0.00    +0.023 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.504   2.373   0.777  0.00  0.00    +0.017 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.894   2.232   0.155  0.00  0.00    +0.078 C 
BRANCH  24  25
ATOM     25  N   LIG    1       -4.692   1.222   0.835  0.00  0.00    -0.330 NA
ATOM     26  H   LIG    1       -4.788   1.468   1.821  0.00  0.00    +0.118 HD
ATOM     27  H   LIG    1       -5.638   1.225   0.454  0.00  0.00    +0.118 HD
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  13  21
TORSDOF 7