REMARK  Name = BDB041468
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.857   0.217   1.979  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1       -0.332   0.022   1.263  0.00  0.00    -0.180 N 
ATOM      3  H   LIG    1       -0.334  -0.564   0.434  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.903   0.567   3.147  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        4.492  -0.583   1.284  0.00  0.00    -0.020 A 
ATOM      6  C   LIG    1        4.537  -0.601  -0.122  0.00  0.00    -0.019 A 
ATOM      7  C   LIG    1        3.357  -0.325  -0.841  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        2.156  -0.049  -0.183  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        2.110  -0.047   1.215  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1        3.280  -0.309   1.939  0.00  0.00    +0.021 A 
BRANCH   5  12
ATOM     11  C   LIG    1        6.011  -2.095   2.469  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1        5.664  -0.851   2.119  0.00  0.00    +0.000 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.808  -0.873  -0.897  0.00  0.00    +0.179 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.342   0.347  -1.489  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        6.072   0.648  -2.778  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        6.724   1.797  -2.976  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        7.420   2.224  -1.831  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        7.161   1.260  -0.885  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -1.844   0.178   1.981  0.00  0.00    +0.096 S 
ATOM     20  O   LIG    1       -1.992  -0.889   2.951  0.00  0.00    -0.148 OA
ATOM     21  O   LIG    1       -2.014   1.574   2.326  0.00  0.00    -0.148 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.968  -0.212   0.637  0.00  0.00    +0.239 A 
ATOM     23  C   LIG    1       -2.738  -1.292  -0.197  0.00  0.00    +0.165 A 
ATOM     24  C   LIG    1       -3.651  -1.508  -1.221  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1       -4.763  -0.668  -1.346  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -4.940   0.391  -0.452  0.00  0.00    +0.049 A 
ATOM     27  N   LIG    1       -4.041   0.621   0.536  0.00  0.00    -0.228 NA
BRANCH  26  28
ATOM     28  C   LIG    1       -6.127   1.358  -0.518  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1       -5.591   2.787  -0.734  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -7.133   1.053  -1.646  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -6.889   1.302   0.822  0.00  0.00    +0.017 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1       -1.617  -2.064  -0.093  0.00  0.00    -0.492 OA
ATOM     33  C   LIG    1       -1.948  -3.372   0.390  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8