REMARK  Name = BDB001178
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.590  -1.327  -1.287  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1       -0.635  -0.322  -1.094  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1        0.601  -0.420  -1.743  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1        0.895  -1.501  -2.580  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -0.052  -2.508  -2.756  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -1.287  -2.424  -2.109  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -3.391  -0.016  -0.328  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -3.012   0.724  -0.920  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -2.926  -1.284  -0.619  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -3.526  -2.337  -0.443  0.00  0.00    -0.270 OA
BRANCH   7  13
ATOM     11  C   LIG    1       -4.493  -1.534   2.069  0.00  0.00    +0.046 C 
ATOM     12  C   LIG    1       -5.190  -0.409   1.348  0.00  0.00    -0.028 A 
ATOM     13  C   LIG    1       -4.634   0.318   0.271  0.00  0.00    +0.051 A 
ATOM     14  C   LIG    1       -5.322   1.467  -0.202  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1       -6.581   1.804   0.324  0.00  0.00    +0.017 A 
ATOM     16  C   LIG    1       -7.157   1.037   1.327  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -6.464  -0.054   1.837  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1       -4.828   2.376  -1.278  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -5.472   3.264  -1.808  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -3.542   2.177  -1.634  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -3.397   2.879  -2.309  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  14  18
ENDBRANCH   7  13
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1        1.822   0.852  -1.523  0.00  0.00    +0.061 S 
ATOM     23  O   LIG    1        1.312   1.808  -0.564  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        2.240   1.262  -2.846  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.100   0.019  -0.786  0.00  0.00    -0.172 NA
ATOM     26  C   LIG    1        4.426   0.665  -0.994  0.00  0.00    +0.144 C 
ATOM     27  C   LIG    1        5.452   0.418   0.087  0.00  0.00    -0.028 A 
ATOM     28  C   LIG    1        5.028   0.252   1.415  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1        5.966   0.122   2.442  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        7.329   0.139   2.146  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        7.756   0.298   0.828  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        3.548   0.238   1.679  0.00  0.00    +0.052 C 
ATOM     33  C   LIG    1        6.823   0.446  -0.198  0.00  0.00    +0.005 A 
ATOM     34  C   LIG    1        2.850  -0.545   0.570  0.00  0.00    +0.114 C 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6