REMARK  Name = BDB029823
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.651  -1.571  -1.512  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.785  -1.508  -2.526  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.620  -1.093  -0.648  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -1.355  -0.814   0.521  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.998  -0.911  -1.175  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -3.349  -1.225  -2.487  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -2.428  -1.705  -3.339  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -4.659  -1.042  -2.927  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -5.096  -1.433  -4.547  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -5.629  -0.541  -2.060  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.300  -0.213  -0.737  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -3.979  -0.405  -0.304  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.333   0.310   0.143  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -7.654   0.414  -0.237  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -8.282   0.926   0.797  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -7.424   1.159   1.830  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -7.779   1.720   3.108  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -6.174   0.772   1.433  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.801  -1.384  -1.043  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.802  -1.057  -0.062  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.689  -0.281  -2.002  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        1.843   0.924  -1.223  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.046  -0.265  -3.301  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.248  -1.135  -2.159  0.00  0.00    +0.191 C 
BRANCH  24  31
ATOM     25  C   LIG    1        7.818   1.976   2.718  0.00  0.00    +0.129 C 
ATOM     26  N   LIG    1        6.839   1.064   2.181  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1        6.891   0.110   2.497  0.00  0.00    +0.150 HD
ATOM     28  C   LIG    1        6.394   1.226   0.893  0.00  0.00    +0.302 C 
ATOM     29  N   LIG    1        5.513   0.260   0.470  0.00  0.00    -0.285 N 
ATOM     30  C   LIG    1        4.951   0.311  -0.870  0.00  0.00    +0.114 C 
ATOM     31  C   LIG    1        4.247  -1.038  -1.016  0.00  0.00    +0.030 C 
ATOM     32  C   LIG    1        3.753  -1.308   0.406  0.00  0.00    +0.026 C 
ATOM     33  C   LIG    1        4.913  -0.805   1.260  0.00  0.00    +0.109 C 
ATOM     34  O   LIG    1        6.748   2.158   0.179  0.00  0.00    -0.253 OA
ENDBRANCH  24  31
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6