REMARK  Name = BDB058685
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.602  -3.978   1.633  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1        2.862  -2.638   1.025  0.00  0.00    +0.069 C 
ATOM      3  C   LIG    1        1.818  -1.632   0.747  0.00  0.00    +0.062 C 
ATOM      4  C   LIG    1        0.518  -1.830   1.004  0.00  0.00    +0.031 C 
ATOM      5  C   LIG    1        2.565  -0.497   0.145  0.00  0.00    +0.272 C 
ATOM      6  O   LIG    1        2.087   0.550  -0.245  0.00  0.00    -0.268 OA
ATOM      7  N   LIG    1        3.895  -0.955   0.155  0.00  0.00    -0.156 N 
ATOM      8  N   LIG    1        4.052  -2.233   0.683  0.00  0.00    -0.177 NA
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        5.051  -0.274  -0.308  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        6.312  -0.885  -0.215  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        7.470  -0.237  -0.664  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1        7.387   1.043  -1.216  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        6.139   1.665  -1.316  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        4.984   1.010  -0.865  0.00  0.00    +0.026 A 
BRANCH  12  15
ATOM     15  C   LIG    1        8.635   1.695  -1.679  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1        9.753   1.216  -1.623  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1        8.425   2.921  -2.191  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        9.321   3.223  -2.452  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   7   9
BRANCH   4  19
ATOM     19  C   LIG    1       -0.537  -0.906   0.764  0.00  0.00    +0.033 A 
ATOM     20  S   LIG    1       -2.105  -1.520   0.359  0.00  0.00    -0.068 S 
ATOM     21  C   LIG    1       -2.720   0.080   0.231  0.00  0.00    +0.111 A 
ATOM     22  N   LIG    1       -1.872   1.025   0.568  0.00  0.00    -0.247 NA
ATOM     23  C   LIG    1       -0.633   0.473   0.842  0.00  0.00    +0.127 A 
BRANCH  21  24
ATOM     24  C   LIG    1       -4.131   0.324  -0.093  0.00  0.00    +0.038 A 
ATOM     25  C   LIG    1       -4.801  -0.175  -1.215  0.00  0.00    +0.136 A 
ATOM     26  C   LIG    1       -6.166   0.068  -1.439  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1       -6.899   0.847  -0.534  0.00  0.00    -0.045 A 
ATOM     28  C   LIG    1       -8.359   1.104  -0.795  0.00  0.00    +0.044 C 
ATOM     29  C   LIG    1       -6.244   1.395   0.586  0.00  0.00    -0.047 A 
ATOM     30  C   LIG    1       -6.977   2.257   1.579  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1       -4.876   1.127   0.790  0.00  0.00    +0.016 A 
BRANCH  25  32
ATOM     32  N   LIG    1       -4.098  -0.939  -2.228  0.00  0.00    +0.057 N 
ATOM     33  O   LIG    1       -4.521  -2.080  -2.461  0.00  0.00    -0.126 OA
ATOM     34  O   LIG    1       -3.150  -0.391  -2.802  0.00  0.00    -0.126 OA
ENDBRANCH  25  32
ENDBRANCH  21  24
ENDBRANCH   4  19
TORSDOF 6