REMARK  Name = BDB055458
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.552  -2.556   0.561  0.00  0.00    -0.019 A 
ATOM      2  C   LIG    1       -1.700  -1.720   0.336  0.00  0.00    +0.004 A 
ATOM      3  C   LIG    1       -2.821  -2.547   0.294  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1       -4.124  -2.068   0.078  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1       -4.282  -0.679  -0.065  0.00  0.00    +0.023 A 
ATOM      6  C   LIG    1       -3.189   0.199  -0.028  0.00  0.00    -0.016 A 
ATOM      7  N   LIG    1       -2.380  -3.836   0.500  0.00  0.00    -0.360 N 
ATOM      8  H   LIG    1       -3.004  -4.635   0.540  0.00  0.00    +0.165 HD
ATOM      9  C   LIG    1       -1.898  -0.333   0.165  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1       -1.023  -3.853   0.655  0.00  0.00    +0.087 A 
ENDROOT
BRANCH   1  14
ATOM     11  N   LIG    1        3.042  -0.147   0.693  0.00  0.00    -0.181 NA
ATOM     12  C   LIG    1        1.811   0.085   1.494  0.00  0.00    +0.109 C 
ATOM     13  C   LIG    1        1.175  -1.244   1.889  0.00  0.00    +0.025 C 
ATOM     14  C   LIG    1        0.898  -2.155   0.682  0.00  0.00    +0.024 C 
ATOM     15  C   LIG    1        1.449  -1.572  -0.622  0.00  0.00    +0.025 C 
ATOM     16  C   LIG    1        2.886  -1.107  -0.437  0.00  0.00    +0.109 C 
BRANCH  11  17
ATOM     17  S   LIG    1        3.913   1.284   0.346  0.00  0.00    +0.032 S 
ATOM     18  O   LIG    1        3.986   2.058   1.567  0.00  0.00    -0.158 OA
ATOM     19  O   LIG    1        3.347   1.842  -0.863  0.00  0.00    -0.158 OA
BRANCH  17  20
ATOM     20  C   LIG    1        5.545   0.625   0.002  0.00  0.00    +0.185 C 
BRANCH  20  22
ATOM     21  C   LIG    1        6.487   2.556  -1.369  0.00  0.00    +0.005 C 
ATOM     22  C   LIG    1        6.614   1.708  -0.113  0.00  0.00    +0.021 C 
ENDBRANCH  20  22
ENDBRANCH  17  20
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   6  23
ATOM     23  C   LIG    1       -3.382   1.651  -0.183  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -2.672   2.375  -1.156  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -2.852   3.753  -1.302  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.745   4.431  -0.477  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -4.457   3.733   0.494  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -4.277   2.355   0.640  0.00  0.00    +0.008 A 
ENDBRANCH   6  23
BRANCH   4  29
ATOM     29  C   LIG    1       -5.257  -3.029   0.026  0.00  0.00    +0.244 C 
ATOM     30  O   LIG    1       -5.131  -4.189   0.404  0.00  0.00    -0.270 OA
ATOM     31  N   LIG    1       -6.442  -2.597  -0.501  0.00  0.00    -0.325 N 
ATOM     32  H   LIG    1       -7.151  -3.307  -0.636  0.00  0.00    +0.145 HD
ATOM     33  H   LIG    1       -6.511  -1.766  -1.071  0.00  0.00    +0.145 HD
ENDBRANCH   4  29
TORSDOF 6