REMARK  Name = BDB006860
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.664   1.448   1.403  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.446   2.103   1.269  0.00  0.00    -0.270 N 
ATOM      3  C   LIG    1       -0.730   1.810   0.553  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1       -1.684   2.807   0.799  0.00  0.00    -0.022 A 
ATOM      5  C   LIG    1       -2.948   2.782   0.220  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1       -3.257   1.731  -0.633  0.00  0.00    +0.149 A 
ATOM      7  C   LIG    1       -2.317   0.735  -0.887  0.00  0.00    +0.130 A 
ATOM      8  F   LIG    1       -4.471   1.700  -1.197  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1       -1.176   3.836   1.758  0.00  0.00    +0.056 C 
ATOM     10  C   LIG    1       -1.041   0.765  -0.300  0.00  0.00    +0.054 A 
ATOM     11  C   LIG    1        0.276   3.401   1.941  0.00  0.00    +0.118 C 
ATOM     12  O   LIG    1        2.572   1.984   2.051  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  13
ATOM     13  S   LIG    1       -2.753  -0.591  -1.968  0.00  0.00    +0.028 S 
ATOM     14  O   LIG    1       -1.755  -1.632  -1.782  0.00  0.00    -0.164 OA
ATOM     15  O   LIG    1       -2.955  -0.006  -3.280  0.00  0.00    -0.164 OA
BRANCH  13  16
ATOM     16  C   LIG    1       -4.290  -1.285  -1.408  0.00  0.00    +0.094 A 
ATOM     17  C   LIG    1       -4.308  -2.030  -0.225  0.00  0.00    +0.027 A 
ATOM     18  C   LIG    1       -5.509  -2.585   0.217  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -6.678  -2.399  -0.524  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -6.650  -1.665  -1.711  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -5.454  -1.108  -2.161  0.00  0.00    +0.027 A 
ENDBRANCH  13  16
ENDBRANCH   7  13
BRANCH   1  22
ATOM     22  C   LIG    1        1.840   0.074   0.738  0.00  0.00    +0.181 C 
BRANCH  22  29
ATOM     23  C   LIG    1        6.149   0.002  -1.216  0.00  0.00    +0.025 C 
ATOM     24  C   LIG    1        4.913  -0.721  -0.688  0.00  0.00    +0.065 C 
ATOM     25  N   LIG    1        5.288  -2.115  -0.377  0.00  0.00    -0.311 NA
ATOM     26  H   LIG    1        5.205  -2.672  -1.226  0.00  0.00    +0.122 HD
ATOM     27  C   LIG    1        4.438  -2.685   0.680  0.00  0.00    +0.096 C 
ATOM     28  C   LIG    1        3.042  -2.037   0.776  0.00  0.00    +0.100 C 
ATOM     29  N   LIG    1        3.102  -0.600   1.108  0.00  0.00    -0.291 NA
ATOM     30  C   LIG    1        4.298   0.043   0.517  0.00  0.00    +0.103 C 
ENDBRANCH  22  29
ENDBRANCH   1  22
TORSDOF 4