REMARK  Name = BDB044998
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.188  -3.075   0.076  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        1.971  -2.990   0.228  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1        1.180  -1.729  -0.078  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -0.183  -1.718   0.035  0.00  0.00    +0.053 A 
ATOM      5  C   LIG    1       -0.848  -2.939   0.436  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1       -0.084  -4.033   0.727  0.00  0.00    +0.089 A 
ATOM      7  S   LIG    1       -0.942  -5.397   1.199  0.00  0.00    -0.079 S 
ATOM      8  C   LIG    1       -2.426  -4.545   1.030  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -2.231  -3.237   0.617  0.00  0.00    +0.019 A 
ATOM     10  N   LIG    1        1.272  -4.093   0.656  0.00  0.00    -0.316 N 
ATOM     11  H   LIG    1        1.778  -4.943   0.860  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        1.907  -0.588  -0.522  0.00  0.00    +0.146 A 
ATOM     13  N   LIG    1        1.501   0.047  -1.676  0.00  0.00    -0.338 N 
ATOM     14  H   LIG    1        0.685  -0.205  -2.213  0.00  0.00    +0.167 HD
ATOM     15  C   LIG    1        2.325   1.117  -1.905  0.00  0.00    +0.066 A 
ATOM     16  C   LIG    1        3.232   1.075  -0.853  0.00  0.00    +0.089 A 
ATOM     17  C   LIG    1        4.240   2.046  -0.779  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1        4.295   3.034  -1.772  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        3.365   3.053  -2.815  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        2.352   2.090  -2.905  0.00  0.00    +0.028 A 
ATOM     21  N   LIG    1        2.958   0.025  -0.011  0.00  0.00    -0.227 NA
ENDBRANCH   3  12
BRANCH   4  22
ATOM     22  N   LIG    1       -0.994  -0.599  -0.244  0.00  0.00    -0.339 N 
ATOM     23  H   LIG    1       -1.966  -0.874  -0.373  0.00  0.00    +0.146 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -0.935   0.628   0.592  0.00  0.00    +0.084 C 
ATOM     25  C   LIG    1       -1.666   0.398   1.943  0.00  0.00    +0.103 C 
ATOM     26  N   LIG    1       -2.164   1.643   2.523  0.00  0.00    -0.314 NA
ATOM     27  H   LIG    1       -2.540   1.481   3.457  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1       -3.170   2.290   1.680  0.00  0.00    +0.081 C 
ATOM     29  C   LIG    1       -3.026   1.989   0.183  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -1.565   1.786  -0.206  0.00  0.00    +0.025 C 
ENDBRANCH  22  24
ENDBRANCH   4  22
TORSDOF 3