REMARK  Name = BDB059398
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.671   0.417  -2.203  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1        2.002   0.095  -2.021  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        2.477  -0.231  -2.869  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.169   0.423  -3.323  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.315   0.710   0.084  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -1.501   0.398  -1.009  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1       -0.151   0.764  -1.016  0.00  0.00    +0.041 A 
ATOM      8  C   LIG    1        0.383   1.475   0.064  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -0.427   1.788   1.155  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -1.771   1.402   1.167  0.00  0.00    +0.046 A 
BRANCH   5  11
ATOM     11  O   LIG    1       -3.608   0.282  -0.031  0.00  0.00    -0.492 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -4.507   0.617   1.026  0.00  0.00    +0.232 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -6.467   0.717  -0.575  0.00  0.00    +0.010 C 
ATOM     14  C   LIG    1       -5.913   0.085   0.703  0.00  0.00    +0.020 C 
ATOM     15  C   LIG    1       -5.915  -1.440   0.575  0.00  0.00    +0.010 C 
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   7
BRANCH   2  16
ATOM     16  N   LIG    1        2.469  -0.610  -0.738  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1        1.725  -1.123  -0.247  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.775  -1.700  -0.968  0.00  0.00    +0.074 S 
ATOM     19  O   LIG    1        3.322  -2.975  -0.457  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1        4.247  -1.538  -2.327  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.980  -1.028   0.140  0.00  0.00    +0.107 A 
ATOM     22  C   LIG    1        5.678   0.126  -0.232  0.00  0.00    +0.028 A 
ATOM     23  C   LIG    1        6.639   0.653   0.630  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        6.902   0.027   1.849  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        6.210  -1.131   2.211  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        5.247  -1.665   1.355  0.00  0.00    +0.028 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   2  16
TORSDOF 7