REMARK  Name = BDB048400
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.081  -1.830  -0.131  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1       -0.114  -0.869  -1.151  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -1.394  -0.267  -1.286  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -1.571   0.706  -2.295  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -0.538   1.079  -3.155  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.704   0.476  -3.034  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -2.457  -0.654  -0.422  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -2.222  -1.630   0.559  0.00  0.00    +0.025 A 
ATOM      9  C   LIG    1        0.909  -0.490  -2.050  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -0.968  -2.214   0.703  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   7  11
ATOM     11  N   LIG    1       -3.719  -0.038  -0.547  0.00  0.00    -0.329 N 
ATOM     12  C   LIG    1       -4.867  -0.940  -0.763  0.00  0.00    +0.119 C 
ATOM     13  C   LIG    1       -6.024  -0.331   0.040  0.00  0.00    +0.116 C 
ATOM     14  C   LIG    1       -5.537   1.067   0.412  0.00  0.00    +0.035 C 
ATOM     15  C   LIG    1       -4.031   0.883   0.549  0.00  0.00    +0.106 C 
BRANCH  13  16
ATOM     16  C   LIG    1       -6.346  -1.141   1.277  0.00  0.00    +0.309 C 
ATOM     17  O   LIG    1       -5.669  -2.049   1.731  0.00  0.00    -0.251 OA
BRANCH  16  18
ATOM     18  O   LIG    1       -7.503  -0.753   1.866  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1       -7.967  -0.024   1.412  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   1  20
ATOM     20  N   LIG    1        1.367  -2.418   0.093  0.00  0.00    -0.216 N 
ATOM     21  H   LIG    1        1.416  -3.436   0.060  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        2.306  -1.823   1.375  0.00  0.00    +0.073 S 
ATOM     23  O   LIG    1        1.441  -1.465   2.477  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        3.333  -2.821   1.603  0.00  0.00    -0.150 OA
BRANCH  22  29
ATOM     25  C   LIG    1        2.954   3.489   0.839  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        3.355   2.071   0.518  0.00  0.00    -0.045 A 
ATOM     27  C   LIG    1        2.631   0.950   0.990  0.00  0.00    -0.021 A 
ATOM     28  C   LIG    1        1.404   1.185   1.839  0.00  0.00    +0.046 C 
ATOM     29  C   LIG    1        3.098  -0.357   0.660  0.00  0.00    +0.115 A 
ATOM     30  C   LIG    1        4.228  -0.533  -0.198  0.00  0.00    -0.021 A 
ATOM     31  C   LIG    1        4.713  -1.897  -0.635  0.00  0.00    +0.046 C 
ATOM     32  C   LIG    1        4.937   0.607  -0.640  0.00  0.00    -0.045 A 
ATOM     33  C   LIG    1        6.167   0.510  -1.507  0.00  0.00    +0.044 C 
ATOM     34  C   LIG    1        4.486   1.882  -0.285  0.00  0.00    +0.007 A 
ENDBRANCH  22  29
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6