REMARK  Name = BDB015622
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.007   1.040  -0.768  0.00  0.00    +0.241 A 
ATOM      2  N   LIG    1       -1.304   0.856  -0.601  0.00  0.00    -0.193 NA
ATOM      3  C   LIG    1       -1.609  -0.263   0.057  0.00  0.00    +0.170 A 
ATOM      4  N   LIG    1       -0.717  -1.154   0.490  0.00  0.00    -0.175 NA
ATOM      5  C   LIG    1        0.547  -0.873   0.193  0.00  0.00    +0.328 A 
ATOM      6  N   LIG    1        0.963   0.204  -0.463  0.00  0.00    -0.160 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -3.053  -0.523   0.318  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -3.427  -1.651   0.953  0.00  0.00    +0.100 A 
ATOM      9  N   LIG    1       -4.754  -1.951   1.223  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -5.051  -3.197   1.914  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -5.804  -1.110   0.859  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -6.989  -1.346   1.081  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -5.411   0.151   0.154  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -6.518   1.073  -0.245  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -4.112   0.395  -0.085  0.00  0.00    +0.021 A 
ENDBRANCH   3   7
BRANCH   1  16
ATOM     16  N   LIG    1        0.312   2.152  -1.550  0.00  0.00    -0.188 N 
ATOM     17  H   LIG    1       -0.505   2.725  -1.741  0.00  0.00    +0.176 HD
BRANCH  16  18
ATOM     18  S   LIG    1        1.592   3.078  -1.010  0.00  0.00    +0.045 S 
ATOM     19  O   LIG    1        1.708   2.964   0.427  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        1.399   4.375  -1.629  0.00  0.00    -0.155 OA
BRANCH  18  22
ATOM     21  C   LIG    1        4.283   3.048  -1.498  0.00  0.00    +0.030 C 
ATOM     22  C   LIG    1        2.999   2.304  -1.808  0.00  0.00    +0.185 C 
ENDBRANCH  18  22
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   5  23
ATOM     23  O   LIG    1        1.478  -1.788   0.673  0.00  0.00    -0.420 OA
BRANCH  23  24
ATOM     24  C   LIG    1        2.773  -1.594   0.255  0.00  0.00    +0.170 A 
ATOM     25  C   LIG    1        3.171  -2.095  -0.985  0.00  0.00    +0.166 A 
ATOM     26  F   LIG    1        2.291  -2.738  -1.767  0.00  0.00    -0.202 F 
ATOM     27  C   LIG    1        4.476  -1.927  -1.433  0.00  0.00    +0.042 A 
ATOM     28  C   LIG    1        5.395  -1.254  -0.629  0.00  0.00    +0.003 A 
ATOM     29  C   LIG    1        5.006  -0.763   0.622  0.00  0.00    +0.007 A 
ATOM     30  C   LIG    1        3.694  -0.941   1.087  0.00  0.00    -0.005 A 
ATOM     31  C   LIG    1        3.284  -0.386   2.421  0.00  0.00    +0.047 C 
ENDBRANCH  23  24
ENDBRANCH   5  23
TORSDOF 6