REMARK  Name = BDB028631
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.293   0.031   0.811  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.083  -0.205   0.114  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.328   1.053  -0.281  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        1.479   1.309  -1.022  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        2.259   0.195  -1.396  0.00  0.00    -0.019 A 
ATOM      6  C   LIG    1        1.867  -1.099  -1.009  0.00  0.00    +0.052 A 
ATOM      7  O   LIG    1       -0.566   1.975   0.165  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        0.716  -1.305  -0.235  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -1.585   1.335   0.852  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -2.073  -0.976   1.362  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.884  -1.935   1.077  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -3.618  -0.751   1.961  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -4.170  -2.082   2.139  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -3.504   0.144   3.093  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -5.298   1.141   0.831  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -4.515   0.001   0.633  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.449  -0.572  -0.646  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -5.104   0.031  -1.726  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -5.878   1.171  -1.523  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -5.989   1.713  -0.244  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -4.817   2.898   2.249  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -5.514   1.662   2.077  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -3.695  -1.694  -0.878  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.529  -2.822  -1.157  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   8  25
ATOM     25  O   LIG    1        0.355  -2.587   0.113  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        1.046  -2.977   1.303  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        3.516   0.400  -2.213  0.00  0.00    +0.179 C 
BRANCH  27  28
ATOM     28  N   LIG    1        4.564   1.047  -1.434  0.00  0.00    -0.259 N 
ATOM     29  C   LIG    1        5.465   0.438  -0.590  0.00  0.00    +0.069 A 
ATOM     30  C   LIG    1        6.252   1.474  -0.092  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        7.281   1.185   0.821  0.00  0.00    +0.011 A 
ATOM     32  C   LIG    1        7.489  -0.145   1.206  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1        6.691  -1.168   0.695  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1        5.745   2.638  -0.709  0.00  0.00    +0.143 A 
ATOM     35  C   LIG    1        5.663  -0.898  -0.214  0.00  0.00    +0.028 A 
ATOM     36  N   LIG    1        4.726   2.386  -1.533  0.00  0.00    -0.178 NA
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8