REMARK  Name = BDB012092
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.337  -1.460  -0.107  0.00  0.00    +0.245 C 
ATOM      2  N   LIG    1        1.473  -1.201   1.235  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        1.031  -0.368   1.607  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        2.090  -2.220  -0.710  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -1.701   0.495  -1.213  0.00  0.00    +0.072 A 
ATOM      6  C   LIG    1       -0.996  -0.247  -0.271  0.00  0.00    -0.010 A 
ATOM      7  C   LIG    1       -1.530  -0.547   1.097  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1        0.288  -0.696  -0.785  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        0.441  -0.330  -2.109  0.00  0.00    +0.060 A 
ATOM     10  S   LIG    1       -0.848   0.605  -2.700  0.00  0.00    -0.081 S 
BRANCH   5  11
ATOM     11  N   LIG    1       -2.935   1.076  -1.003  0.00  0.00    -0.321 N 
BRANCH  11  12
ATOM     12  C   LIG    1       -4.091   0.488  -1.759  0.00  0.00    +0.078 C 
ATOM     13  C   LIG    1       -5.418   0.893  -1.079  0.00  0.00    +0.050 C 
ATOM     14  C   LIG    1       -6.513  -0.153  -1.244  0.00  0.00    +0.161 C 
ATOM     15  O   LIG    1       -6.402  -0.762  -2.522  0.00  0.00    -0.380 OA
ATOM     16  C   LIG    1       -5.239  -1.582  -2.630  0.00  0.00    +0.161 C 
ATOM     17  C   LIG    1       -4.042  -1.046  -1.848  0.00  0.00    +0.050 C 
ENDBRANCH  11  12
BRANCH  11  19
ATOM     18  C   LIG    1       -2.141   3.111   0.192  0.00  0.00    +0.024 C 
ATOM     19  C   LIG    1       -2.912   2.563  -1.004  0.00  0.00    +0.102 C 
ENDBRANCH  11  19
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  20
ATOM     20  C   LIG    1        2.560  -1.753   2.010  0.00  0.00    +0.146 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.781  -0.895   1.835  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        3.668   0.455   2.483  0.00  0.00    +0.254 A 
ATOM     23  O   LIG    1        2.655   0.801   3.084  0.00  0.00    -0.268 OA
ATOM     24  N   LIG    1        4.745   1.292   2.365  0.00  0.00    -0.326 N 
ATOM     25  H   LIG    1        4.640   2.198   2.806  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1        5.895   0.988   1.686  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        6.962   2.038   1.640  0.00  0.00    +0.063 C 
ATOM     28  C   LIG    1        6.003  -0.213   1.103  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        4.928  -1.204   1.183  0.00  0.00    +0.066 A 
BRANCH  29  30
ATOM     30  C   LIG    1        5.255  -2.509   0.500  0.00  0.00    +0.418 C 
ATOM     31  F   LIG    1        6.503  -2.934   0.848  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        4.427  -3.534   0.809  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        5.265  -2.381  -0.851  0.00  0.00    -0.166 F 
ENDBRANCH  29  30
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7