REMARK  Name = BDB055809
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.502   0.758  -1.042  0.00  0.00    +0.081 A 
ATOM      2  C   LIG    1       -1.258  -0.422  -0.995  0.00  0.00    +0.141 A 
ATOM      3  C   LIG    1       -0.790  -1.590  -1.614  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1        0.462  -1.603  -2.228  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        1.242  -0.450  -2.236  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1        0.760   0.727  -1.660  0.00  0.00    +0.041 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -2.249   2.225  -0.133  0.00  0.00    -0.312 N 
ATOM      8  H   LIG    1       -2.910   1.500  -0.384  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1       -0.916   2.057  -0.433  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -0.074   2.929  -0.240  0.00  0.00    -0.270 OA
BRANCH   7  12
ATOM     11  C   LIG    1       -3.071   4.468  -0.693  0.00  0.00    +0.024 C 
ATOM     12  C   LIG    1       -2.767   3.465   0.405  0.00  0.00    +0.101 C 
ENDBRANCH   7  12
ENDBRANCH   1   9
BRANCH   5  13
ATOM     13  N   LIG    1        2.561  -0.460  -2.770  0.00  0.00    -0.216 N 
ATOM     14  H   LIG    1        2.956   0.425  -3.086  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        3.735  -1.426  -2.021  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        5.017  -0.931  -2.473  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        3.365  -2.817  -2.173  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        3.569  -0.994  -0.302  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1        4.069   0.233   0.147  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1        3.906   0.591   1.487  0.00  0.00    +0.016 A 
ATOM     21  C   LIG    1        3.262  -0.283   2.367  0.00  0.00    +0.013 A 
ATOM     22  I   LIG    1        3.009   0.259   4.357  0.00  0.00    -0.044 I 
ATOM     23  C   LIG    1        2.787  -1.519   1.921  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1        2.942  -1.879   0.582  0.00  0.00    +0.030 A 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   2  25
ATOM     25  O   LIG    1       -2.489  -0.455  -0.381  0.00  0.00    -0.454 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -2.586  -1.218   0.761  0.00  0.00    +0.148 A 
ATOM     27  C   LIG    1       -1.589  -1.308   1.733  0.00  0.00    +0.069 A 
ATOM     28  C   LIG    1       -1.819  -2.090   2.861  0.00  0.00    +0.063 A 
ATOM     29 CL   LIG    1       -0.617  -2.242   4.076  0.00  0.00    -0.082 Cl
ATOM     30  C   LIG    1       -3.039  -2.741   2.984  0.00  0.00    +0.131 A 
ATOM     31  N   LIG    1       -4.032  -2.657   2.066  0.00  0.00    -0.258 NA
ATOM     32  C   LIG    1       -3.783  -1.890   0.978  0.00  0.00    +0.157 A 
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 7