REMARK  Name = BDB012249
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.094  -0.739   3.418  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.401  -0.685   2.234  0.00  0.00    +0.214 C 
ATOM      3  N   LIG    1       -0.517  -0.331   1.233  0.00  0.00    -0.312 N 
ATOM      4  H   LIG    1       -0.789  -0.516   0.276  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.889  -0.062   1.514  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1        1.442   0.926   0.474  0.00  0.00    +0.023 C 
ATOM      7  C   LIG    1        2.944   0.758   0.276  0.00  0.00    +0.015 C 
ATOM      8  C   LIG    1        3.284  -0.638  -0.276  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1        2.317  -1.727   0.229  0.00  0.00    +0.015 C 
ATOM     10  C   LIG    1        1.699  -1.371   1.581  0.00  0.00    +0.023 C 
BRANCH   8  11
ATOM     11  C   LIG    1        4.701  -0.976   0.039  0.00  0.00    +0.221 A 
ATOM     12  O   LIG    1        5.621  -0.814  -0.962  0.00  0.00    -0.420 OA
ATOM     13  C   LIG    1        6.783  -1.193  -0.338  0.00  0.00    +0.248 A 
ATOM     14  N   LIG    1        6.585  -1.550   0.916  0.00  0.00    -0.107 NA
ATOM     15  N   LIG    1        5.235  -1.405   1.161  0.00  0.00    -0.112 NA
BRANCH  13  16
ATOM     16  C   LIG    1        8.013  -1.147  -1.118  0.00  0.00    +0.038 A 
ATOM     17  C   LIG    1        8.029  -0.725  -2.456  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1        9.225  -0.689  -3.180  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       10.419  -1.076  -2.576  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       10.420  -1.497  -1.248  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        9.225  -1.533  -0.525  0.00  0.00    +0.013 A 
ENDBRANCH  13  16
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   2  22
ATOM     22  C   LIG    1       -2.774  -1.051   1.705  0.00  0.00    +0.107 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.862  -0.997   2.773  0.00  0.00    +0.086 C 
BRANCH  23  24
ATOM     24  S   LIG    1       -4.344   0.704   3.219  0.00  0.00    -0.087 S 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.273   1.182   1.834  0.00  0.00    +0.169 A 
ATOM     26  N   LIG    1       -5.637   2.487   1.895  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1       -5.355   3.046   2.683  0.00  0.00    +0.171 HD
ATOM     28  C   LIG    1       -6.354   3.081   0.904  0.00  0.00    +0.255 A 
ATOM     29  O   LIG    1       -6.662   4.267   0.934  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1       -6.731   2.192  -0.219  0.00  0.00    +0.038 A 
ATOM     31  C   LIG    1       -7.553   2.776  -1.329  0.00  0.00    +0.042 C 
ATOM     32  C   LIG    1       -8.161   1.707  -2.240  0.00  0.00    +0.005 C 
ATOM     33  C   LIG    1       -7.146   0.614  -2.555  0.00  0.00    +0.006 C 
ATOM     34  C   LIG    1       -6.644  -0.059  -1.276  0.00  0.00    +0.056 C 
ATOM     35  C   LIG    1       -6.318   0.913  -0.164  0.00  0.00    +0.052 A 
ATOM     36  N   LIG    1       -5.573   0.386   0.866  0.00  0.00    -0.228 NA
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   2  22
TORSDOF 7