REMARK  Name = BDB030098
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.401   0.576  -0.118  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        0.010  -0.248   0.331  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.772   0.754  -0.145  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -2.273   1.859  -0.351  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.634  -0.433   0.094  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -2.115  -1.699   0.363  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -0.787  -1.888   0.425  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -2.971  -2.778   0.576  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -2.333  -4.343   0.906  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -4.354  -2.601   0.522  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -4.900  -1.337   0.257  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.029  -0.259   0.043  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.346  -1.185   0.209  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -7.213  -2.245   0.358  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -8.420  -1.734   0.264  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.370  -0.387   0.060  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -9.508   0.484  -0.088  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.055  -0.016   0.022  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.435   1.855  -0.008  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.165   2.685  -0.143  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.273   2.002   1.469  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.606   3.047   2.215  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.426   0.670   2.018  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.864   2.624   0.930  0.00  0.00    +0.190 C 
BRANCH  24  27
ATOM     25  C   LIG    1        5.016  -0.213  -0.656  0.00  0.00    +0.119 C 
ATOM     26  C   LIG    1        3.851   0.393   0.146  0.00  0.00    +0.036 C 
ATOM     27  C   LIG    1        3.518   1.851  -0.223  0.00  0.00    +0.014 C 
ATOM     28  C   LIG    1        4.784   2.584  -0.692  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1        5.396   1.936  -1.935  0.00  0.00    +0.003 C 
ATOM     30  C   LIG    1        5.127   0.436  -2.032  0.00  0.00    +0.031 C 
BRANCH  25  31
ATOM     31  O   LIG    1        4.779  -1.609  -0.853  0.00  0.00    -0.377 OA
BRANCH  31  33
ATOM     32  C   LIG    1        5.114  -2.466   1.415  0.00  0.00    +0.034 C 
ATOM     33  C   LIG    1        5.562  -2.474  -0.034  0.00  0.00    +0.157 C 
ENDBRANCH  31  33
ENDBRANCH  25  31
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8