REMARK  Name = BDB046047
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.313   3.197   1.062  0.00  0.00    -0.307 N 
ATOM      2  H   LIG    1       -3.000   3.191   0.313  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -2.751   2.850   2.318  0.00  0.00    +0.215 C 
ATOM      4  O   LIG    1       -2.007   2.489   3.224  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1       -0.949   2.932   0.638  0.00  0.00    +0.200 C 
BRANCH   5  10
ATOM      6  N   LIG    1        2.779  -0.207  -1.276  0.00  0.00    -0.327 N 
ATOM      7  C   LIG    1        2.783   1.230  -0.969  0.00  0.00    +0.124 C 
ATOM      8  C   LIG    1        1.561   1.637  -0.122  0.00  0.00    +0.126 C 
ATOM      9  N   LIG    1        0.280   1.228  -0.708  0.00  0.00    -0.297 N 
ATOM     10  C   LIG    1       -0.945   1.790  -0.390  0.00  0.00    +0.233 C 
ATOM     11  O   LIG    1       -1.995   1.435  -0.936  0.00  0.00    -0.274 OA
ATOM     12  C   LIG    1        0.332   0.101  -1.643  0.00  0.00    +0.126 C 
ATOM     13  C   LIG    1        1.471  -0.886  -1.327  0.00  0.00    +0.124 C 
BRANCH   6  17
ATOM     14  C   LIG    1        6.380  -2.332  -1.988  0.00  0.00    +0.120 A 
ATOM     15  C   LIG    1        5.220  -3.001  -1.612  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1        4.030  -2.297  -1.378  0.00  0.00    +0.027 A 
ATOM     17  C   LIG    1        3.955  -0.902  -1.508  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1        5.140  -0.253  -1.888  0.00  0.00    +0.027 A 
ATOM     19  C   LIG    1        6.336  -0.950  -2.127  0.00  0.00    +0.047 A 
BRANCH  14  21
ATOM     20  C   LIG    1        8.675  -2.487  -2.579  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        7.470  -3.131  -2.187  0.00  0.00    -0.495 OA
ENDBRANCH  14  21
ENDBRANCH   6  17
ENDBRANCH   5  10
ENDBRANCH   1   5
BRANCH   3  22
ATOM     22  C   LIG    1       -4.244   2.952   2.501  0.00  0.00    +0.117 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.864   1.566   2.679  0.00  0.00    +0.136 C 
BRANCH  23  24
ATOM     24  N   LIG    1       -4.809   0.725   1.470  0.00  0.00    -0.297 N 
ATOM     25  C   LIG    1       -5.645   1.121   0.426  0.00  0.00    +0.330 A 
ATOM     26  O   LIG    1       -6.419   2.075   0.489  0.00  0.00    -0.246 OA
ATOM     27  N   LIG    1       -5.570   0.393  -0.719  0.00  0.00    -0.275 N 
ATOM     28  H   LIG    1       -6.177   0.668  -1.474  0.00  0.00    +0.173 HD
ATOM     29  C   LIG    1       -4.762  -0.675  -0.933  0.00  0.00    +0.258 A 
ATOM     30  O   LIG    1       -4.803  -1.310  -1.983  0.00  0.00    -0.267 OA
ATOM     31  C   LIG    1       -3.863  -1.058   0.183  0.00  0.00    +0.046 A 
ATOM     32  C   LIG    1       -2.950  -2.197  -0.168  0.00  0.00    +0.111 C 
ATOM     33  S   LIG    1       -1.529  -2.369   0.941  0.00  0.00    -0.155 S 
ATOM     34  C   LIG    1       -2.432  -2.159   2.487  0.00  0.00    +0.075 C 
ATOM     35  C   LIG    1       -3.099  -0.785   2.547  0.00  0.00    +0.064 C 
ATOM     36  C   LIG    1       -3.940  -0.375   1.346  0.00  0.00    +0.033 A 
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 7