REMARK  Name = BDB052394
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.053   2.088   0.631  0.00  0.00    +0.173 C 
ATOM      2  N   LIG    1        2.199   1.252   0.366  0.00  0.00    -0.264 N 
ATOM      3  C   LIG    1        2.213  -0.068   0.023  0.00  0.00    +0.091 A 
ATOM      4  C   LIG    1        1.124  -1.004  -0.182  0.00  0.00    +0.097 A 
ATOM      5  C   LIG    1        1.456  -2.347  -0.280  0.00  0.00    -0.001 A 
ATOM      6  C   LIG    1        2.873  -2.836  -0.095  0.00  0.00    +0.043 C 
ATOM      7  C   LIG    1        3.964  -1.797  -0.463  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1        0.383  -3.181  -0.456  0.00  0.00    +0.120 A 
ATOM      9  N   LIG    1       -0.885  -2.737  -0.557  0.00  0.00    -0.222 NA
ATOM     10  C   LIG    1       -1.095  -1.411  -0.489  0.00  0.00    +0.220 A 
ATOM     11  N   LIG    1       -0.120  -0.513  -0.287  0.00  0.00    -0.212 NA
ATOM     12  C   LIG    1        3.545  -0.418  -0.084  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        4.277   0.761   0.189  0.00  0.00    +0.151 A 
ATOM     14  N   LIG    1        3.440   1.786   0.470  0.00  0.00    -0.166 NA
ENDROOT
BRANCH  13  15
ATOM     15  C   LIG    1        5.737   0.938   0.183  0.00  0.00    +0.262 C 
ATOM     16  O   LIG    1        6.538   0.048  -0.082  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1        6.147   2.203   0.498  0.00  0.00    -0.324 N 
ATOM     18  H   LIG    1        7.127   2.433   0.486  0.00  0.00    +0.145 HD
ATOM     19  H   LIG    1        5.439   2.907   0.675  0.00  0.00    +0.145 HD
ENDBRANCH  13  15
BRANCH  10  20
ATOM     20  N   LIG    1       -2.430  -1.020  -0.577  0.00  0.00    -0.282 N 
ATOM     21  H   LIG    1       -3.007  -1.854  -0.696  0.00  0.00    +0.155 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -3.054   0.204  -0.865  0.00  0.00    +0.060 A 
ATOM     23  C   LIG    1       -4.419   0.420  -0.585  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1       -5.035   1.659  -0.828  0.00  0.00    +0.030 A 
ATOM     25  C   LIG    1       -4.290   2.718  -1.336  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -2.938   2.539  -1.601  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.331   1.300  -1.361  0.00  0.00    +0.025 A 
BRANCH  23  28
ATOM     28  S   LIG    1       -5.430  -0.879   0.082  0.00  0.00    +0.058 S 
ATOM     29  O   LIG    1       -4.908  -2.147  -0.382  0.00  0.00    -0.153 OA
ATOM     30  O   LIG    1       -6.820  -0.519  -0.073  0.00  0.00    -0.153 OA
BRANCH  28  31
ATOM     31  N   LIG    1       -5.063  -0.799   1.724  0.00  0.00    -0.203 NA
ATOM     32  H   LIG    1       -4.498   0.016   1.965  0.00  0.00    +0.144 HD
ATOM     33  H   LIG    1       -4.597  -1.665   2.002  0.00  0.00    +0.144 HD
ENDBRANCH  28  31
ENDBRANCH  23  28
ENDBRANCH  20  22
ENDBRANCH  10  20
TORSDOF 5