REMARK  Name = BDB002725
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.347   0.120   0.389  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1        0.646   0.512   1.516  0.00  0.00    -0.263 N 
ATOM      3  H   LIG    1        0.614  -0.134   2.297  0.00  0.00    +0.157 HD
ATOM      4  O   LIG    1        1.676   0.862  -0.529  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        2.946  -1.790   0.696  0.00  0.00    +0.133 A 
ATOM      6  C   LIG    1        1.681  -1.308   0.362  0.00  0.00    +0.079 A 
ATOM      7  C   LIG    1        0.654  -2.199   0.019  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1        0.883  -3.583   0.022  0.00  0.00    -0.017 A 
ATOM      9  C   LIG    1        2.165  -4.075   0.377  0.00  0.00    -0.014 A 
ATOM     10  C   LIG    1        2.389  -5.460   0.384  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1        1.366  -6.349   0.046  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        0.106  -5.865  -0.301  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -0.135  -4.492  -0.314  0.00  0.00    +0.008 A 
ATOM     14  C   LIG    1        3.183  -3.167   0.720  0.00  0.00    +0.055 A 
BRANCH   5  16
ATOM     15  C   LIG    1        4.714  -0.500  -0.016  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1        3.952  -0.957   1.107  0.00  0.00    -0.494 OA
ENDBRANCH   5  16
ENDBRANCH   1   6
BRANCH   2  17
ATOM     17  C   LIG    1       -0.346   1.475   1.560  0.00  0.00    +0.141 C 
ATOM     18  S   LIG    1       -1.223   1.607   2.980  0.00  0.00    -0.018 S 
BRANCH  17  19
ATOM     19  N   LIG    1       -0.496   2.210   0.406  0.00  0.00    -0.296 N 
ATOM     20  H   LIG    1        0.367   2.299  -0.137  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1       -1.633   2.874  -0.115  0.00  0.00    +0.036 A 
ATOM     22  C   LIG    1       -1.455   3.908  -1.061  0.00  0.00    -0.029 A 
ATOM     23  C   LIG    1       -0.085   4.366  -1.498  0.00  0.00    +0.045 C 
ATOM     24  C   LIG    1       -2.584   4.554  -1.605  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1       -3.875   4.165  -1.242  0.00  0.00    +0.015 A 
ATOM     26  C   LIG    1       -4.041   3.130  -0.327  0.00  0.00    +0.061 A 
ATOM     27  C   LIG    1       -2.931   2.477   0.226  0.00  0.00    +0.038 A 
BRANCH  26  28
ATOM     28  C   LIG    1       -5.400   2.697   0.045  0.00  0.00    +0.337 C 
ATOM     29  O   LIG    1       -6.233   2.328  -0.765  0.00  0.00    -0.245 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -5.597   2.768   1.378  0.00  0.00    -0.477 OA
ATOM     31  H   LIG    1       -4.882   3.222   1.872  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  26  28
ENDBRANCH  19  21
ENDBRANCH  17  19
ENDBRANCH   2  17
TORSDOF 7