REMARK  Name = BDB051189
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.588   0.485   1.724  0.00  0.00    +0.136 A 
ATOM      2  C   LIG    1       -3.469   0.844   2.765  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1       -3.267   2.122   3.302  0.00  0.00    +0.077 A 
ATOM      4  C   LIG    1       -4.083   2.549   4.343  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -5.103   1.747   4.860  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -5.324   0.487   4.326  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -2.325   2.955   2.860  0.00  0.00    -0.221 NA
ATOM      8  C   LIG    1       -1.562   2.540   1.843  0.00  0.00    +0.195 A 
ATOM      9  C   LIG    1       -4.516   0.035   3.284  0.00  0.00    +0.013 A 
ATOM     10  N   LIG    1       -1.673   1.347   1.240  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1       -2.704  -0.800   1.124  0.00  0.00    -0.284 N 
ATOM     12  H   LIG    1       -2.937  -1.510   1.811  0.00  0.00    +0.155 HD
BRANCH  11  18
ATOM     13  C   LIG    1       -0.755  -3.340  -2.694  0.00  0.00    +0.067 C 
ATOM     14  C   LIG    1       -1.178  -2.308  -1.718  0.00  0.00    +0.062 A 
ATOM     15  N   LIG    1       -0.842  -1.026  -1.907  0.00  0.00    -0.178 NA
ATOM     16  N   LIG    1       -1.367  -0.401  -0.835  0.00  0.00    -0.264 N 
ATOM     17  H   LIG    1       -1.212   0.593  -0.702  0.00  0.00    +0.190 HD
ATOM     18  C   LIG    1       -2.060  -1.228   0.008  0.00  0.00    +0.120 A 
ATOM     19  C   LIG    1       -1.940  -2.484  -0.538  0.00  0.00    +0.068 A 
ENDBRANCH  11  18
ENDBRANCH   1  11
BRANCH   8  20
ATOM     20  S   LIG    1       -0.332   3.692   1.259  0.00  0.00    -0.050 S 
BRANCH  20  21
ATOM     21  C   LIG    1        0.767   2.623   0.356  0.00  0.00    +0.016 A 
ATOM     22  C   LIG    1        1.674   1.799   1.026  0.00  0.00    +0.017 A 
ATOM     23  C   LIG    1        2.486   0.909   0.314  0.00  0.00    +0.024 A 
ATOM     24  C   LIG    1        2.400   0.833  -1.076  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        1.517   1.688  -1.747  0.00  0.00    +0.024 A 
ATOM     26  C   LIG    1        0.711   2.584  -1.038  0.00  0.00    +0.017 A 
BRANCH  24  27
ATOM     27  N   LIG    1        3.137  -0.073  -1.861  0.00  0.00    -0.285 N 
ATOM     28  H   LIG    1        2.931  -0.073  -2.851  0.00  0.00    +0.155 HD
ATOM     29  C   LIG    1        4.051  -1.007  -1.431  0.00  0.00    +0.220 C 
ATOM     30  O   LIG    1        4.438  -1.222  -0.293  0.00  0.00    -0.275 OA
BRANCH  29  31
ATOM     31  C   LIG    1        4.579  -1.846  -2.545  0.00  0.00    +0.075 C 
ATOM     32  C   LIG    1        6.072  -1.970  -2.744  0.00  0.00    +0.013 C 
ATOM     33  C   LIG    1        5.248  -1.222  -3.749  0.00  0.00    +0.013 C 
ENDBRANCH  29  31
ENDBRANCH  24  27
ENDBRANCH  20  21
ENDBRANCH   8  20
TORSDOF 6