REMARK  Name = BDB012802
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.975  -0.014  -0.802  0.00  0.00    +0.057 C 
ATOM      2  C   LIG    1        0.415  -0.485   0.541  0.00  0.00    +0.117 C 
ATOM      3  N   LIG    1       -1.022  -0.259   0.435  0.00  0.00    -0.296 N 
ATOM      4  C   LIG    1       -1.866  -0.700   1.438  0.00  0.00    +0.264 C 
ATOM      5  O   LIG    1       -1.405  -1.268   2.430  0.00  0.00    -0.268 OA
ATOM      6  C   LIG    1       -1.319   0.635  -0.673  0.00  0.00    +0.109 C 
ATOM      7  C   LIG    1        0.037   1.148  -1.143  0.00  0.00    +0.030 C 
ENDROOT
BRANCH   1  11
ATOM      8  C   LIG    1        4.449   2.864   1.054  0.00  0.00    +0.065 C 
ATOM      9  C   LIG    1        4.094   1.723   0.150  0.00  0.00    +0.040 A 
ATOM     10  N   LIG    1        2.784   1.394   0.051  0.00  0.00    -0.256 NA
ATOM     11  C   LIG    1        2.431   0.358  -0.748  0.00  0.00    +0.048 A 
ATOM     12  C   LIG    1        3.368  -0.359  -1.481  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        4.705   0.004  -1.377  0.00  0.00    +0.051 A 
ATOM     14  C   LIG    1        5.085   1.047  -0.545  0.00  0.00    +0.047 A 
BRANCH  13  15
ATOM     15  N   LIG    1        5.710  -0.722  -2.084  0.00  0.00    -0.221 N 
ATOM     16  H   LIG    1        5.504  -0.896  -3.071  0.00  0.00    +0.173 HD
BRANCH  15  17
ATOM     17  S   LIG    1        6.249  -2.170  -1.388  0.00  0.00    +0.040 S 
ATOM     18  O   LIG    1        5.259  -2.674  -0.464  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        6.716  -2.973  -2.498  0.00  0.00    -0.155 OA
ATOM     20  C   LIG    1        7.676  -1.614  -0.482  0.00  0.00    +0.218 C 
ENDBRANCH  15  17
ENDBRANCH  13  15
ENDBRANCH   1  11
BRANCH   4  21
ATOM     21  C   LIG    1       -3.290  -0.489   1.332  0.00  0.00    +0.121 A 
ATOM     22  N   LIG    1       -4.089  -0.655   2.435  0.00  0.00    -0.272 N 
ATOM     23  H   LIG    1       -3.783  -0.923   3.365  0.00  0.00    +0.189 HD
ATOM     24  N   LIG    1       -5.393  -0.422   2.218  0.00  0.00    -0.178 NA
ATOM     25  C   LIG    1       -5.456  -0.139   0.913  0.00  0.00    +0.066 A 
ATOM     26  C   LIG    1       -4.171  -0.177   0.316  0.00  0.00    +0.057 A 
BRANCH  25  27
ATOM     27  C   LIG    1       -6.768   0.161   0.244  0.00  0.00    +0.033 C 
ATOM     28  C   LIG    1       -7.725  -1.031   0.309  0.00  0.00    +0.014 C 
ATOM     29  C   LIG    1       -7.427   1.415   0.822  0.00  0.00    +0.014 C 
ENDBRANCH  25  27
ENDBRANCH   4  21
TORSDOF 5