REMARK  Name = BDB016131
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.061   2.045   1.434  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -2.618   2.071  -0.027  0.00  0.00    +0.076 C 
ATOM      3  N   LIG    1       -1.806   0.917  -0.376  0.00  0.00    -0.339 N 
ATOM      4  H   LIG    1       -0.905   0.945   0.099  0.00  0.00    +0.146 HD
ATOM      5  C   LIG    1       -2.295  -0.395  -0.447  0.00  0.00    +0.056 A 
ATOM      6  C   LIG    1       -3.651  -0.769  -0.579  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -3.997  -2.138  -0.615  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1       -3.035  -3.142  -0.589  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -1.696  -2.796  -0.535  0.00  0.00    +0.010 A 
ATOM     10  N   LIG    1       -4.769   0.084  -0.668  0.00  0.00    -0.284 N 
ATOM     11  H   LIG    1       -5.681  -0.355  -0.641  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1       -4.897   1.422  -0.833  0.00  0.00    +0.219 C 
ATOM     13  O   LIG    1       -6.036   1.898  -0.865  0.00  0.00    -0.275 OA
ATOM     14  C   LIG    1       -1.320  -1.445  -0.472  0.00  0.00    -0.002 A 
ATOM     15  C   LIG    1       -3.707   2.295  -1.046  0.00  0.00    +0.118 C 
ENDROOT
BRANCH  14  16
ATOM     16  C   LIG    1        0.127  -1.145  -0.465  0.00  0.00    +0.010 C 
ATOM     17  C   LIG    1        0.943  -1.545   0.523  0.00  0.00    +0.008 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.381  -1.248   0.574  0.00  0.00    -0.023 A 
ATOM     19  C   LIG    1        2.913  -0.041   0.105  0.00  0.00    +0.035 A 
ATOM     20  C   LIG    1        4.288   0.202   0.206  0.00  0.00    +0.088 A 
ATOM     21  C   LIG    1        5.141  -0.728   0.802  0.00  0.00    +0.027 A 
ATOM     22  C   LIG    1        4.613  -1.924   1.283  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        3.243  -2.180   1.172  0.00  0.00    +0.008 A 
BRANCH  20  24
ATOM     24  S   LIG    1        4.943   1.743  -0.386  0.00  0.00    -0.006 S 
ATOM     25  O   LIG    1        6.206   1.972   0.289  0.00  0.00    -0.170 OA
ATOM     26  O   LIG    1        3.877   2.725  -0.320  0.00  0.00    -0.170 OA
ATOM     27  C   LIG    1        5.284   1.410  -2.094  0.00  0.00    +0.200 C 
ENDBRANCH  20  24
ENDBRANCH  17  18
ENDBRANCH  14  16
TORSDOF 3