REMARK  Name = BDB050582
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.037  -0.883  -0.334  0.00  0.00    +0.080 A 
ATOM      2  N   LIG    1       -0.044  -0.010   0.093  0.00  0.00    -0.225 NA
ATOM      3  C   LIG    1        1.156  -0.503  -0.126  0.00  0.00    +0.163 A 
ATOM      4  S   LIG    1        1.147  -2.102  -0.779  0.00  0.00    -0.060 S 
ATOM      5  C   LIG    1       -0.564  -2.079  -0.832  0.00  0.00    +0.076 A 
ENDROOT
BRANCH   1  10
ATOM      6  C   LIG    1       -5.166   0.216   0.069  0.00  0.00    +0.123 A 
ATOM      7  C   LIG    1       -4.807  -0.828  -0.801  0.00  0.00    -0.008 A 
ATOM      8  C   LIG    1       -5.857  -1.558  -1.595  0.00  0.00    +0.047 C 
ATOM      9  C   LIG    1       -3.454  -1.189  -0.937  0.00  0.00    +0.017 A 
ATOM     10  C   LIG    1       -2.450  -0.529  -0.214  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -2.827   0.512   0.642  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1       -4.170   0.882   0.785  0.00  0.00    +0.046 A 
BRANCH   6  14
ATOM     13  C   LIG    1       -6.904   1.556   1.001  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1       -6.505   0.500   0.138  0.00  0.00    -0.495 OA
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  15
ATOM     15  N   LIG    1        2.264   0.179   0.250  0.00  0.00    -0.294 N 
ATOM     16  H   LIG    1        2.060   1.019   0.782  0.00  0.00    +0.154 HD
BRANCH  15  17
ATOM     17  C   LIG    1        3.567   0.172  -0.280  0.00  0.00    +0.034 A 
ATOM     18  C   LIG    1        4.612   0.635   0.539  0.00  0.00    +0.042 A 
ATOM     19  C   LIG    1        5.945   0.624   0.099  0.00  0.00    +0.102 A 
ATOM     20  C   LIG    1        6.241   0.140  -1.179  0.00  0.00    +0.131 A 
ATOM     21  C   LIG    1        5.220  -0.324  -2.001  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1        3.896  -0.310  -1.552  0.00  0.00    +0.027 A 
BRANCH  19  23
ATOM     23  C   LIG    1        7.041   1.112   0.964  0.00  0.00    +0.340 C 
ATOM     24  O   LIG    1        8.219   1.115   0.645  0.00  0.00    -0.245 OA
BRANCH  23  25
ATOM     25  O   LIG    1        6.630   1.567   2.159  0.00  0.00    -0.477 OA
ATOM     26  H   LIG    1        7.451   1.849   2.614  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  19  23
BRANCH  20  27
ATOM     27  O   LIG    1        7.506   0.089  -1.698  0.00  0.00    -0.506 OA
ATOM     28  H   LIG    1        8.139   0.431  -1.030  0.00  0.00    +0.292 HD
ENDBRANCH  20  27
ENDBRANCH  15  17
ENDBRANCH   3  15
TORSDOF 7