REMARK  Name = BDB060944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.737   0.783   0.250  0.00  0.00    +0.185 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -2.181  -0.462   1.009  0.00  0.00    +0.324 C 
ATOM      3  O   LIG    1       -2.678  -0.483   2.125  0.00  0.00    -0.249 OA
BRANCH   2   4
ATOM      4  O   LIG    1       -1.976  -1.605   0.326  0.00  0.00    -0.479 OA
ATOM      5  H   LIG    1       -2.354  -2.299   0.908  0.00  0.00    +0.295 HD
ENDBRANCH   2   4
ENDBRANCH   1   2
BRANCH   1   6
ATOM      6  N   LIG    1       -2.583   1.916   0.687  0.00  0.00    -0.176 NA
ATOM      7  H   LIG    1       -2.718   2.019   1.696  0.00  0.00    +0.149 HD
BRANCH   6   8
ATOM      8  S   LIG    1       -3.938   2.321  -0.214  0.00  0.00    +0.059 S 
ATOM      9  O   LIG    1       -4.643   3.340   0.529  0.00  0.00    -0.153 OA
ATOM     10  O   LIG    1       -3.502   2.532  -1.577  0.00  0.00    -0.153 OA
BRANCH   8  11
ATOM     11  C   LIG    1       -4.920   0.843  -0.174  0.00  0.00    +0.105 A 
ATOM     12  C   LIG    1       -5.656   0.543   0.975  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1       -6.428  -0.619   1.012  0.00  0.00    +0.005 A 
ATOM     14  C   LIG    1       -6.470  -1.480  -0.094  0.00  0.00    -0.050 A 
ATOM     15  C   LIG    1       -7.335  -2.707  -0.064  0.00  0.00    +0.044 C 
ATOM     16  C   LIG    1       -5.752  -1.148  -1.251  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1       -4.976   0.011  -1.294  0.00  0.00    +0.029 A 
ENDBRANCH   8  11
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   1  18
ATOM     18  C   LIG    1       -0.281   1.120   0.579  0.00  0.00    +0.041 C 
BRANCH  18  19
ATOM     19  C   LIG    1        0.710   0.205  -0.145  0.00  0.00    +0.098 C 
BRANCH  19  22
ATOM     20  N   LIG    1        3.037  -0.185  -0.597  0.00  0.00    -0.285 N 
ATOM     21  H   LIG    1        2.630  -0.840  -1.253  0.00  0.00    +0.155 HD
ATOM     22  C   LIG    1        2.156   0.562   0.168  0.00  0.00    +0.217 C 
ATOM     23  O   LIG    1        2.447   1.396   1.016  0.00  0.00    -0.275 OA
BRANCH  20  27
ATOM     24  C   LIG    1        7.266  -0.162  -0.656  0.00  0.00    +0.120 A 
ATOM     25  C   LIG    1        6.526  -1.005  -1.485  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1        5.128  -0.994  -1.447  0.00  0.00    +0.027 A 
ATOM     27  C   LIG    1        4.446  -0.137  -0.576  0.00  0.00    +0.034 A 
ATOM     28  C   LIG    1        5.189   0.705   0.251  0.00  0.00    +0.027 A 
ATOM     29  C   LIG    1        6.591   0.693   0.213  0.00  0.00    +0.047 A 
BRANCH  24  31
ATOM     30  C   LIG    1        9.418   0.577   0.027  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1        8.622  -0.271  -0.791  0.00  0.00    -0.495 OA
ENDBRANCH  24  31
ENDBRANCH  20  27
ENDBRANCH  19  22
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 10