REMARK  Name = BDB030088
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.380  -1.970   0.584  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        1.129  -2.083  -0.403  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        2.399  -1.115   0.959  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        2.495  -0.694   2.111  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        3.382  -0.704  -0.078  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        3.316  -1.150  -1.397  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        2.333  -1.980  -1.784  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        4.268  -0.737  -2.327  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        4.190  -1.290  -3.957  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        5.293   0.129  -1.948  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        5.379   0.595  -0.628  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        4.417   0.170   0.300  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.459   1.499  -0.264  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        7.457   1.862  -1.142  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        8.239   2.679  -0.474  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        7.789   2.862   0.800  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        8.405   3.698   1.798  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        6.653   2.116   0.955  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.199  -2.065   1.561  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.441  -1.585   2.445  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.247  -1.377   0.941  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.349  -0.068   1.544  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.198  -1.562  -0.494  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.443  -2.488   1.673  0.00  0.00    +0.190 C 
BRANCH  24  28
ATOM     25  C   LIG    1       -5.794  -0.511  -0.336  0.00  0.00    +0.118 C 
ATOM     26  C   LIG    1       -5.872  -0.687   1.189  0.00  0.00    +0.032 C 
ATOM     27  C   LIG    1       -4.495  -0.943   1.800  0.00  0.00    +0.008 C 
ATOM     28  C   LIG    1       -3.911  -2.267   1.278  0.00  0.00    +0.012 C 
ATOM     29  C   LIG    1       -4.206  -2.495  -0.217  0.00  0.00    +0.008 C 
ATOM     30  C   LIG    1       -4.569  -1.208  -0.949  0.00  0.00    +0.032 C 
BRANCH  25  31
ATOM     31  O   LIG    1       -5.755   0.896  -0.603  0.00  0.00    -0.377 OA
BRANCH  31  33
ATOM     32  C   LIG    1       -6.035   2.741  -2.086  0.00  0.00    +0.034 C 
ATOM     33  C   LIG    1       -6.010   1.230  -1.965  0.00  0.00    +0.157 C 
ENDBRANCH  31  33
ENDBRANCH  25  31
ENDBRANCH  24  28
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8