REMARK  Name = BDB062618
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.671   0.256  -2.131  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        1.137   0.523  -2.999  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        1.279  -0.757  -1.341  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1        2.627  -0.655  -1.000  0.00  0.00    +0.036 A 
ATOM      5  C   LIG    1        3.194  -1.605  -0.145  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1        2.422  -2.679   0.318  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        1.076  -2.777  -0.034  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1        0.500  -1.807  -0.855  0.00  0.00    +0.024 A 
BRANCH   5   9
ATOM      9  C   LIG    1        4.617  -1.528   0.266  0.00  0.00    +0.193 C 
ATOM     10  O   LIG    1        5.252  -2.572   0.391  0.00  0.00    -0.287 OA
BRANCH   9  11
ATOM     11  C   LIG    1        5.288  -0.227   0.528  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1        6.665  -0.132   0.293  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        7.337   1.069   0.530  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1        6.638   2.174   1.012  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        5.270   2.079   1.268  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        4.594   0.879   1.035  0.00  0.00    +0.012 A 
ENDBRANCH   9  11
ENDBRANCH   5   9
ENDBRANCH   1   3
BRANCH   1  17
ATOM     17  S   LIG    1        0.090   1.627  -1.323  0.00  0.00    +0.072 S 
ATOM     18  O   LIG    1        0.944   1.913  -0.190  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -0.152   2.623  -2.346  0.00  0.00    -0.150 OA
BRANCH  17  26
ATOM     20  C   LIG    1       -5.317  -0.507   2.909  0.00  0.00    +0.109 C 
ATOM     21  C   LIG    1       -5.990  -0.551   1.567  0.00  0.00    +0.217 C 
ATOM     22  N   LIG    1       -5.303  -0.148   0.442  0.00  0.00    -0.271 N 
ATOM     23  C   LIG    1       -3.969   0.248   0.232  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1       -3.792   0.590  -1.116  0.00  0.00    -0.023 A 
ATOM     25  C   LIG    1       -2.567   1.015  -1.615  0.00  0.00    +0.034 A 
ATOM     26  C   LIG    1       -1.491   1.079  -0.730  0.00  0.00    +0.109 A 
ATOM     27  C   LIG    1       -1.651   0.748   0.624  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1       -5.068   0.475  -1.886  0.00  0.00    +0.056 C 
ATOM     29  C   LIG    1       -2.897   0.325   1.108  0.00  0.00    +0.026 A 
ATOM     30  C   LIG    1       -5.999  -0.158  -0.854  0.00  0.00    +0.118 C 
ATOM     31  O   LIG    1       -7.159  -0.945   1.495  0.00  0.00    -0.276 OA
ENDBRANCH  17  26
ENDBRANCH   1  17
TORSDOF 5