REMARK  Name = BDB029909
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.602   1.459   0.019  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.794   2.400   0.376  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.570   0.472   0.086  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -1.272  -0.719   0.027  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.986   0.898   0.246  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -3.358   2.234   0.380  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -2.428   3.202   0.374  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -4.701   2.579   0.527  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -5.163   4.231   0.689  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -5.690   1.593   0.543  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.341   0.244   0.412  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -3.984  -0.091   0.263  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.340  -0.815   0.422  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -6.032  -2.131   0.162  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -7.164  -2.789   0.262  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.193  -1.953   0.577  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -9.565  -2.349   0.766  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.689  -0.687   0.683  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.845   0.980   0.213  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.866  -0.056   0.225  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.580   1.578   1.628  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.885   2.802   1.976  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.680   0.476   2.557  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.212   2.007   1.045  0.00  0.00    +0.193 C 
BRANCH  24  30
ATOM     25  C   LIG    1        7.892   0.410  -1.769  0.00  0.00    +0.133 C 
ATOM     26  N   LIG    1        7.165  -0.813  -1.470  0.00  0.00    -0.292 N 
ATOM     27  C   LIG    1        5.779  -0.898  -1.438  0.00  0.00    +0.304 C 
ATOM     28  N   LIG    1        5.106   0.268  -1.135  0.00  0.00    -0.285 N 
ATOM     29  C   LIG    1        3.656   0.342  -0.920  0.00  0.00    +0.116 C 
ATOM     30  C   LIG    1        3.968   0.807   0.512  0.00  0.00    +0.046 C 
ATOM     31  C   LIG    1        5.387   1.130   0.018  0.00  0.00    +0.116 C 
ATOM     32  O   LIG    1        5.178  -1.950  -1.652  0.00  0.00    -0.252 OA
ATOM     33  C   LIG    1        7.914  -2.048  -1.618  0.00  0.00    +0.133 C 
ENDBRANCH  24  30
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6