REMARK  Name = BDB002906
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.693  -0.976  -2.213  0.00  0.00    -0.128 NA
ATOM      2  C   LIG    1        0.412  -0.891  -2.062  0.00  0.00    +0.095 C 
ATOM      3  C   LIG    1       -0.382  -0.475  -3.256  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1       -1.768  -0.353  -3.193  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -2.498   0.035  -4.328  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1       -1.840   0.301  -5.528  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -0.455   0.179  -5.600  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.492  -0.625  -1.943  0.00  0.00    +0.208 C 
ATOM      9  O   LIG    1       -3.717  -0.553  -1.888  0.00  0.00    -0.285 OA
ATOM     10  C   LIG    1       -1.704  -0.991  -0.724  0.00  0.00    +0.081 C 
ATOM     11  C   LIG    1        0.272  -0.207  -4.471  0.00  0.00    +0.011 A 
ATOM     12  C   LIG    1       -0.376  -1.145  -0.824  0.00  0.00    +0.057 C 
ENDROOT
BRANCH   1  13
ATOM     13  S   LIG    1        2.758  -1.435  -1.087  0.00  0.00    +0.099 S 
ATOM     14  O   LIG    1        2.273  -2.631  -0.427  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1        4.086  -1.404  -1.665  0.00  0.00    -0.146 OA
BRANCH  13  19
ATOM     16  C   LIG    1        2.630   1.929   2.010  0.00  0.00    +0.059 A 
ATOM     17  C   LIG    1        2.653   0.590   2.427  0.00  0.00    +0.017 A 
ATOM     18  C   LIG    1        2.709  -0.440   1.487  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        2.745  -0.124   0.126  0.00  0.00    +0.113 A 
ATOM     20  C   LIG    1        2.735   1.207  -0.304  0.00  0.00    +0.030 A 
ATOM     21  C   LIG    1        2.676   2.234   0.642  0.00  0.00    +0.017 A 
BRANCH  16  23
ATOM     22  O   LIG    1        2.378   2.791   4.239  0.00  0.00    -0.245 OA
ATOM     23  C   LIG    1        2.536   2.983   3.048  0.00  0.00    +0.337 C 
BRANCH  23  24
ATOM     24  O   LIG    1        2.634   4.223   2.541  0.00  0.00    -0.477 OA
ATOM     25  H   LIG    1        2.567   4.809   3.325  0.00  0.00    +0.295 HD
ENDBRANCH  23  24
ENDBRANCH  16  23
ENDBRANCH  13  19
ENDBRANCH   1  13
BRANCH  10  26
ATOM     26  N   LIG    1       -2.472  -1.226   0.404  0.00  0.00    -0.309 N 
ATOM     27  H   LIG    1       -3.474  -1.274   0.185  0.00  0.00    +0.152 HD
BRANCH  26  28
ATOM     28  C   LIG    1       -2.265  -0.800   1.736  0.00  0.00    +0.067 A 
ATOM     29  C   LIG    1       -3.147  -1.262   2.730  0.00  0.00    +0.144 A 
ATOM     30  F   LIG    1       -4.181  -2.043   2.381  0.00  0.00    -0.204 F 
ATOM     31  C   LIG    1       -2.991  -0.928   4.074  0.00  0.00    +0.040 A 
ATOM     32  C   LIG    1       -1.929  -0.115   4.458  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -1.037   0.355   3.496  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1       -1.199   0.009   2.147  0.00  0.00    +0.026 A 
ENDBRANCH  26  28
ENDBRANCH  10  26
TORSDOF 6