REMARK  Name = BDB029945
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.785  -2.018  -0.123  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -1.826  -2.104   0.896  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -2.698  -1.236  -0.811  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -2.468  -0.846  -1.954  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -3.963  -0.874  -0.119  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -4.230  -1.239   1.199  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -3.329  -1.942   1.904  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -5.434  -0.873   1.800  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -5.766  -1.326   3.429  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -6.386  -0.136   1.094  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -6.141   0.244  -0.231  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.924  -0.132  -0.827  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -7.106   1.010  -1.005  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -6.936   1.289  -2.343  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -7.987   1.992  -2.697  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.831   2.182  -1.645  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1      -10.075   2.907  -1.681  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -8.287   1.563  -0.553  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.377  -2.077  -0.727  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.385  -1.634  -1.662  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        0.813  -1.330   0.244  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.403  -1.493   1.623  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.069  -0.028  -0.328  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.210  -2.393  -0.086  0.00  0.00    +0.193 C 
BRANCH  24  30
ATOM     25  N   LIG    1        6.778   0.417   0.722  0.00  0.00    -0.297 N 
ATOM     26  H   LIG    1        6.161   0.946   0.124  0.00  0.00    +0.150 HD
ATOM     27  C   LIG    1        6.590  -0.942   0.686  0.00  0.00    +0.302 C 
ATOM     28  N   LIG    1        5.335  -1.312   0.291  0.00  0.00    -0.285 N 
ATOM     29  C   LIG    1        4.733  -2.630   0.370  0.00  0.00    +0.116 C 
ATOM     30  C   LIG    1        3.413  -1.914   0.705  0.00  0.00    +0.046 C 
ATOM     31  C   LIG    1        4.075  -0.597   0.254  0.00  0.00    +0.116 C 
ATOM     32  O   LIG    1        7.459  -1.755   0.983  0.00  0.00    -0.253 OA
BRANCH  25  34
ATOM     33  C   LIG    1        8.982   0.958  -0.218  0.00  0.00    +0.027 C 
ATOM     34  C   LIG    1        8.081   0.996   1.015  0.00  0.00    +0.068 C 
ATOM     35  C   LIG    1        7.911   2.426   1.516  0.00  0.00    +0.027 C 
ENDBRANCH  25  34
ENDBRANCH  24  30
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 7