REMARK  Name = BDB061421
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.546   2.045   2.205  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1       -0.415   0.658   2.150  0.00  0.00    +0.054 A 
ATOM      3  C   LIG    1        0.747   0.081   1.617  0.00  0.00    -0.014 A 
ATOM      4  C   LIG    1        1.799   0.916   1.171  0.00  0.00    -0.017 A 
ATOM      5  C   LIG    1        2.968   0.333   0.650  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1        3.097  -1.058   0.551  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1        2.054  -1.875   1.000  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1        1.658   2.311   1.268  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1        0.887  -1.311   1.523  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        0.490   2.874   1.788  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        4.330  -1.684   0.060  0.00  0.00    +0.028 C 
ATOM     12  C   LIG    1        4.882  -1.544  -1.155  0.00  0.00    +0.080 C 
ATOM     13  C   LIG    1        4.393  -0.746  -2.317  0.00  0.00    +0.258 C 
ATOM     14  O   LIG    1        3.400  -0.037  -2.354  0.00  0.00    -0.269 OA
ATOM     15  N   LIG    1        5.234  -0.913  -3.379  0.00  0.00    -0.243 N 
ATOM     16  H   LIG    1        5.062  -0.442  -4.252  0.00  0.00    +0.159 HD
ATOM     17  C   LIG    1        6.324  -1.701  -3.223  0.00  0.00    +0.283 C 
ATOM     18  O   LIG    1        7.171  -1.925  -4.070  0.00  0.00    -0.262 OA
ATOM     19  S   LIG    1        6.349  -2.358  -1.602  0.00  0.00    -0.026 S 
ENDBRANCH   6  11
BRANCH   1  20
ATOM     20  O   LIG    1       -1.684   2.601   2.727  0.00  0.00    -0.483 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -2.666   2.785   1.706  0.00  0.00    +0.324 C 
BRANCH  21  23
ATOM     22  O   LIG    1       -3.883   0.732   2.120  0.00  0.00    -0.272 OA
ATOM     23  C   LIG    1       -3.398   1.497   1.290  0.00  0.00    +0.255 C 
ATOM     24  N   LIG    1       -3.467   1.336  -0.086  0.00  0.00    -0.280 N 
ATOM     25  H   LIG    1       -3.389   2.172  -0.654  0.00  0.00    +0.155 HD
BRANCH  24  26
ATOM     26  C   LIG    1       -3.893   0.172  -0.774  0.00  0.00    +0.083 A 
ATOM     27  C   LIG    1       -4.382   0.305  -2.088  0.00  0.00    +0.045 A 
ATOM     28 BR   LIG    1       -4.500   2.006  -2.935  0.00  0.00    -0.048 Br
ATOM     29  C   LIG    1       -4.823  -0.807  -2.812  0.00  0.00    +0.055 A 
ATOM     30  C   LIG    1       -4.755  -2.066  -2.228  0.00  0.00    +0.127 A 
ATOM     31  F   LIG    1       -5.170  -3.133  -2.922  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -4.244  -2.236  -0.951  0.00  0.00    +0.078 A 
ATOM     33  C   LIG    1       -3.808  -1.122  -0.236  0.00  0.00    +0.148 A 
ATOM     34  F   LIG    1       -3.212  -1.353   0.940  0.00  0.00    -0.203 F 
ENDBRANCH  24  26
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 5