REMARK  Name = BDB043996
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.764  -1.867   1.481  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1        1.509  -0.617   1.138  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1        2.847  -0.571   0.637  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1        3.667  -1.650   0.360  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1        3.339  -2.595   0.509  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1        4.954  -1.507  -0.122  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1        5.473  -0.121  -0.344  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1        4.656   0.993  -0.066  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        5.168   2.279  -0.280  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        6.469   2.448  -0.764  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        7.270   1.340  -1.038  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        6.775   0.054  -0.829  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1        5.647  -2.491  -0.362  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1        3.312   0.711   0.435  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1        2.146   1.873   0.844  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1        1.000   0.671   1.258  0.00  0.00    +0.080 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1       -0.314   1.102   1.709  0.00  0.00    +0.254 C 
ATOM     18  N   LIG    1       -1.417   0.692   0.945  0.00  0.00    -0.295 N 
ATOM     19  C   LIG    1       -1.316   0.434  -0.497  0.00  0.00    +0.123 C 
ATOM     20  C   LIG    1       -2.497  -0.402  -1.026  0.00  0.00    +0.103 C 
ATOM     21  N   LIG    1       -3.800   0.184  -0.659  0.00  0.00    -0.297 NA
ATOM     22  C   LIG    1       -3.883   0.320   0.808  0.00  0.00    +0.103 C 
ATOM     23  C   LIG    1       -2.731   1.170   1.376  0.00  0.00    +0.123 C 
ATOM     24  O   LIG    1       -0.459   1.764   2.736  0.00  0.00    -0.269 OA
BRANCH  21  25
ATOM     25  C   LIG    1       -4.932  -0.530  -1.282  0.00  0.00    +0.051 C 
ATOM     26  C   LIG    1       -5.250  -1.912  -0.698  0.00  0.00    +0.024 C 
ATOM     27  C   LIG    1       -6.191   0.347  -1.265  0.00  0.00    +0.024 C 
ENDBRANCH  21  25
ENDBRANCH  16  17
TORSDOF 2