REMARK  Name = BDB046583
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.455   0.239  -0.097  0.00  0.00    -0.047 A 
ATOM      2  C   LIG    1        0.870  -0.441  -1.172  0.00  0.00    +0.004 A 
ATOM      3  C   LIG    1       -0.349  -1.105  -1.009  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1       -1.003  -1.086   0.228  0.00  0.00    +0.037 A 
ATOM      5  C   LIG    1       -0.417  -0.419   1.309  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        0.803   0.243   1.144  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -2.300  -1.807   0.353  0.00  0.00    +0.244 C 
ATOM      8  N   LIG    1       -3.179  -1.321   1.298  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1       -3.013  -0.404   1.687  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1       -2.550  -2.755  -0.383  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1       -4.522  -1.844   1.415  0.00  0.00    +0.139 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.506  -0.962   0.688  0.00  0.00    -0.030 A 
ATOM     13  C   LIG    1       -5.660  -1.074  -0.700  0.00  0.00    +0.006 A 
ATOM     14  C   LIG    1       -6.553  -0.247  -1.386  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1       -7.301   0.718  -0.697  0.00  0.00    +0.055 A 
ATOM     16  C   LIG    1       -7.147   0.828   0.693  0.00  0.00    +0.013 A 
ATOM     17  C   LIG    1       -6.253   0.001   1.378  0.00  0.00    +0.006 A 
BRANCH  15  18
ATOM     18  C   LIG    1       -8.283   1.597  -1.432  0.00  0.00    +0.417 C 
ATOM     19  F   LIG    1       -7.935   1.825  -2.729  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1       -9.534   1.060  -1.468  0.00  0.00    -0.166 F 
ATOM     21  F   LIG    1       -8.422   2.829  -0.865  0.00  0.00    -0.166 F 
ENDBRANCH  15  18
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  22
ATOM     22  C   LIG    1        2.779   0.949  -0.267  0.00  0.00    +0.049 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.958   0.220   0.400  0.00  0.00    +0.102 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.118   1.193   0.484  0.00  0.00    +0.310 C 
ATOM     25  O   LIG    1        5.512   1.683   1.535  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  O   LIG    1        5.634   1.458  -0.747  0.00  0.00    -0.465 OA
BRANCH  26  28
ATOM     27  C   LIG    1        8.042   1.617  -0.553  0.00  0.00    +0.048 C 
ATOM     28  C   LIG    1        6.744   2.369  -0.779  0.00  0.00    +0.229 C 
ENDBRANCH  26  28
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  29
ATOM     29  C   LIG    1        4.349  -1.077  -0.330  0.00  0.00    +0.011 C 
ATOM     30  C   LIG    1        5.464  -1.836   0.378  0.00  0.00    +0.004 C 
ENDBRANCH  23  29
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 10