REMARK  Name = BDB002729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.875  -0.636  -1.182  0.00  0.00    +0.190 A 
ATOM      2  N   LIG    1        3.316  -1.068  -2.371  0.00  0.00    -0.218 NA
ATOM      3  C   LIG    1        4.614  -0.828  -2.683  0.00  0.00    +0.149 A 
ATOM      4  C   LIG    1        5.453  -0.145  -1.819  0.00  0.00    +0.064 A 
ATOM      5  C   LIG    1        4.905   0.267  -0.624  0.00  0.00    +0.111 A 
ATOM      6  N   LIG    1        3.621   0.028  -0.296  0.00  0.00    -0.219 NA
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1        5.688   0.993   0.373  0.00  0.00    +0.153 A 
ATOM      8  O   LIG    1        5.026   1.366   1.512  0.00  0.00    -0.461 OA
ATOM      9  C   LIG    1        5.912   2.019   2.305  0.00  0.00    +0.196 A 
ATOM     10  C   LIG    1        7.143   2.080   1.700  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1        7.002   1.420   0.454  0.00  0.00    +0.051 A 
ENDBRANCH   5   7
BRANCH   3  12
ATOM     12  C   LIG    1        5.154  -1.282  -4.028  0.00  0.00    +0.434 C 
ATOM     13  F   LIG    1        4.417  -2.256  -4.629  0.00  0.00    -0.164 F 
ATOM     14  F   LIG    1        5.234  -0.258  -4.925  0.00  0.00    -0.164 F 
ATOM     15  F   LIG    1        6.422  -1.782  -3.934  0.00  0.00    -0.164 F 
ENDBRANCH   3  12
BRANCH   1  16
ATOM     16  S   LIG    1        1.176  -0.961  -0.803  0.00  0.00    -0.077 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.171  -0.528   0.968  0.00  0.00    +0.173 C 
BRANCH  17  19
ATOM     18  O   LIG    1       -0.339  -1.408   2.624  0.00  0.00    -0.275 OA
ATOM     19  C   LIG    1       -0.198  -0.785   1.575  0.00  0.00    +0.223 C 
ATOM     20  N   LIG    1       -1.252  -0.204   0.894  0.00  0.00    -0.313 N 
ATOM     21  H   LIG    1       -1.075  -0.018  -0.088  0.00  0.00    +0.149 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -2.623  -0.476   1.294  0.00  0.00    +0.119 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.614   0.494   0.627  0.00  0.00    +0.103 C 
BRANCH  23  24
ATOM     24  N   LIG    1       -5.011   0.266   1.020  0.00  0.00    -0.297 NA
ATOM     25  C   LIG    1       -5.841   1.451   0.713  0.00  0.00    +0.112 C 
ATOM     26  C   LIG    1       -7.335   1.098   0.657  0.00  0.00    +0.175 C 
ATOM     27  O   LIG    1       -7.647   0.187  -0.406  0.00  0.00    -0.377 OA
ATOM     28  C   LIG    1       -6.551  -0.669  -0.753  0.00  0.00    +0.175 C 
ATOM     29  C   LIG    1       -5.602  -0.953   0.424  0.00  0.00    +0.112 C 
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 8