REMARK  Name = BDB002558
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.277  -0.105   1.510  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1       -1.533   0.712   0.654  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1       -0.212   0.387   0.332  0.00  0.00    +0.015 A 
ATOM      4  C   LIG    1        0.374  -0.767   0.867  0.00  0.00    +0.037 A 
ATOM      5  C   LIG    1       -0.385  -1.602   1.698  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1       -1.706  -1.275   2.015  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        1.772  -1.172   0.551  0.00  0.00    +0.244 C 
ATOM      8  N   LIG    1        2.660  -0.160   0.266  0.00  0.00    -0.306 N 
ATOM      9  H   LIG    1        2.351   0.801   0.201  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        2.087  -2.356   0.580  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1        4.009  -0.423  -0.230  0.00  0.00    +0.102 C 
ATOM     12  C   LIG    1        5.016   0.627   0.307  0.00  0.00    +0.135 C 
ATOM     13  C   LIG    1        6.090   1.016  -0.711  0.00  0.00    +0.033 C 
ATOM     14  C   LIG    1        6.537  -0.186  -1.528  0.00  0.00    +0.003 C 
ATOM     15  C   LIG    1        5.385  -0.786  -2.336  0.00  0.00    +0.002 C 
ATOM     16  C   LIG    1        4.002  -0.472  -1.762  0.00  0.00    +0.025 C 
BRANCH  12  17
ATOM     17  O   LIG    1        4.338   1.825   0.714  0.00  0.00    -0.390 OA
ATOM     18  H   LIG    1        3.883   1.598   1.545  0.00  0.00    +0.210 HD
ENDBRANCH  12  17
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  19
ATOM     19  N   LIG    1       -3.651   0.261   1.748  0.00  0.00    -0.203 N 
BRANCH  19  21
ATOM     20  C   LIG    1       -2.969   1.863   3.834  0.00  0.00    +0.218 C 
ATOM     21  S   LIG    1       -4.089   0.557   3.370  0.00  0.00    +0.043 S 
ATOM     22  O   LIG    1       -5.425   1.119   3.365  0.00  0.00    -0.155 OA
ATOM     23  O   LIG    1       -3.795  -0.618   4.164  0.00  0.00    -0.155 OA
ENDBRANCH  19  21
BRANCH  19  24
ATOM     24  C   LIG    1       -4.652  -0.578   1.022  0.00  0.00    +0.166 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.619  -0.357  -0.476  0.00  0.00    -0.028 A 
ATOM     26  C   LIG    1       -4.034  -1.302  -1.331  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -3.988  -1.076  -2.707  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -4.523   0.095  -3.241  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -5.102   1.044  -2.401  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -5.148   0.822  -1.024  0.00  0.00    +0.005 A 
ENDBRANCH  24  25
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 7