REMARK  Name = BDB055391
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.169  -0.217  -0.582  0.00  0.00    +0.083 A 
ATOM      2  C   LIG    1        1.041  -0.133  -1.263  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        2.084   0.357  -0.438  0.00  0.00    +0.028 A 
ATOM      4  C   LIG    1        1.636   0.609   0.827  0.00  0.00    +0.090 A 
ATOM      5  N   LIG    1        2.400   1.086   1.855  0.00  0.00    -0.316 N 
ATOM      6  H   LIG    1        2.003   1.248   2.770  0.00  0.00    +0.169 HD
ATOM      7  C   LIG    1        3.732   1.344   1.625  0.00  0.00    +0.264 A 
ATOM      8  C   LIG    1        4.282   1.089   0.252  0.00  0.00    +0.124 A 
ATOM      9  O   LIG    1        4.472   1.774   2.511  0.00  0.00    -0.267 OA
ATOM     10  C   LIG    1        3.460   0.617  -0.712  0.00  0.00    +0.032 A 
ATOM     11  S   LIG    1        0.011   0.281   1.066  0.00  0.00    -0.065 S 
ENDROOT
BRANCH   2  12
ATOM     12  N   LIG    1        1.190  -0.471  -2.562  0.00  0.00    -0.356 N 
ATOM     13  H   LIG    1        2.100  -0.665  -2.970  0.00  0.00    +0.142 HD
ATOM     14  H   LIG    1        0.439  -0.990  -3.028  0.00  0.00    +0.142 HD
ENDBRANCH   2  12
BRANCH   1  15
ATOM     15  C   LIG    1       -1.443  -0.702  -1.101  0.00  0.00    +0.202 C 
ATOM     16  O   LIG    1       -1.545  -1.355  -2.141  0.00  0.00    -0.286 OA
BRANCH  15  19
ATOM     17  C   LIG    1       -3.053  -2.874   0.108  0.00  0.00    +0.044 C 
ATOM     18  C   LIG    1       -3.470  -1.433   0.194  0.00  0.00    -0.040 A 
ATOM     19  C   LIG    1       -2.705  -0.402  -0.381  0.00  0.00    +0.026 A 
ATOM     20  C   LIG    1       -3.136   0.932  -0.320  0.00  0.00    +0.012 A 
ATOM     21  C   LIG    1       -4.326   1.248   0.332  0.00  0.00    +0.001 A 
ATOM     22  C   LIG    1       -5.090   0.236   0.910  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -4.670  -1.095   0.838  0.00  0.00    +0.004 A 
ENDBRANCH  15  19
ENDBRANCH   1  15
BRANCH   8  24
ATOM     24  C   LIG    1        5.699   1.335  -0.099  0.00  0.00    +0.342 C 
ATOM     25  O   LIG    1        6.158   1.125  -1.212  0.00  0.00    -0.245 OA
BRANCH  24  26
ATOM     26  O   LIG    1        6.462   1.812   0.908  0.00  0.00    -0.477 OA
ATOM     27  H   LIG    1        5.986   1.940   1.764  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH   8  24
TORSDOF 5