REMARK  Name = BDB008990
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.332  -1.702  -0.607  0.00  0.00    -0.040 A 
ATOM      2  C   LIG    1        0.409  -0.754  -1.079  0.00  0.00    +0.028 A 
ATOM      3  C   LIG    1       -0.661  -0.323  -0.284  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1       -0.839  -0.897   0.974  0.00  0.00    +0.024 A 
ATOM      5  C   LIG    1        0.060  -1.856   1.448  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        1.139  -2.258   0.663  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1       -1.571   0.599  -0.878  0.00  0.00    -0.216 N 
ATOM      8  H   LIG    1       -1.333   1.020  -1.775  0.00  0.00    +0.174 HD
BRANCH   7   9
ATOM      9  S   LIG    1       -2.699   1.506  -0.028  0.00  0.00    +0.073 S 
ATOM     10  O   LIG    1       -3.195   2.487  -0.970  0.00  0.00    -0.150 OA
ATOM     11  O   LIG    1       -2.096   1.903   1.227  0.00  0.00    -0.150 OA
BRANCH   9  12
ATOM     12  C   LIG    1       -4.056   0.393   0.296  0.00  0.00    +0.116 A 
ATOM     13  C   LIG    1       -4.997   0.675   1.329  0.00  0.00    +0.009 A 
ATOM     14  C   LIG    1       -6.018  -0.283   1.561  0.00  0.00    -0.016 A 
ATOM     15  C   LIG    1       -6.973  -0.074   2.571  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1       -6.950   1.076   3.357  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -5.973   2.035   3.138  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -6.089  -1.447   0.779  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -5.176  -1.685  -0.243  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1       -5.015   1.840   2.140  0.00  0.00    +0.010 A 
ATOM     21  C   LIG    1       -4.163  -0.767  -0.488  0.00  0.00    +0.029 A 
ENDBRANCH   9  12
ENDBRANCH   7   9
ENDBRANCH   3   7
BRANCH   1  22
ATOM     22  C   LIG    1        2.489  -2.155  -1.468  0.00  0.00    +0.092 C 
BRANCH  22  31
ATOM     23  O   LIG    1        5.253   1.990  -3.826  0.00  0.00    -0.266 OA
ATOM     24  C   LIG    1        4.662   1.084  -3.249  0.00  0.00    +0.268 A 
ATOM     25  C   LIG    1        4.845   0.826  -1.799  0.00  0.00    +0.023 A 
ATOM     26  C   LIG    1        5.767   1.761  -1.065  0.00  0.00    +0.041 C 
ATOM     27  C   LIG    1        5.652   1.644   0.456  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1        5.578   0.184   0.887  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1        4.374  -0.518   0.250  0.00  0.00    +0.037 C 
ATOM     30  C   LIG    1        4.199  -0.194  -1.207  0.00  0.00    -0.016 A 
ATOM     31  C   LIG    1        3.287  -1.005  -2.075  0.00  0.00    +0.069 A 
ATOM     32  N   LIG    1        3.108  -0.783  -3.344  0.00  0.00    -0.175 NA
ATOM     33  N   LIG    1        3.798   0.246  -3.901  0.00  0.00    -0.243 N 
ATOM     34  H   LIG    1        3.661   0.405  -4.894  0.00  0.00    +0.192 HD
ENDBRANCH  22  31
ENDBRANCH   1  22
TORSDOF 5