REMARK  Name = BDB012245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.837  -0.931  -2.994  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.275  -1.450  -2.030  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1        0.113  -1.498  -1.924  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1        0.914  -0.821  -2.941  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        2.173  -0.212  -2.339  0.00  0.00    +0.032 C 
ATOM      6  C   LIG    1        3.058  -1.274  -1.666  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        2.260  -2.511  -1.221  0.00  0.00    +0.032 C 
ATOM      8  C   LIG    1        0.830  -2.155  -0.829  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        3.796  -0.669  -0.521  0.00  0.00    +0.221 A 
ATOM     10  O   LIG    1        5.037  -0.154  -0.778  0.00  0.00    -0.420 OA
ATOM     11  C   LIG    1        5.406   0.312   0.460  0.00  0.00    +0.248 A 
ATOM     12  N   LIG    1        4.478   0.098   1.373  0.00  0.00    -0.107 NA
ATOM     13  N   LIG    1        3.432  -0.535   0.736  0.00  0.00    -0.112 NA
BRANCH  11  14
ATOM     14  C   LIG    1        6.712   0.947   0.580  0.00  0.00    +0.038 A 
ATOM     15  C   LIG    1        7.134   1.437   1.825  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1        8.381   2.050   1.969  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1        9.224   2.181   0.868  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        8.821   1.701  -0.376  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        7.573   1.088  -0.520  0.00  0.00    +0.013 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  20
ATOM     20  C   LIG    1       -2.067  -2.084  -0.894  0.00  0.00    +0.097 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.570  -1.815  -1.019  0.00  0.00    +0.020 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.413  -2.548   0.026  0.00  0.00    +0.078 C 
BRANCH  22  23
ATOM     23  S   LIG    1       -4.072  -2.050   1.742  0.00  0.00    -0.088 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.858  -0.504   1.816  0.00  0.00    +0.169 A 
ATOM     25  N   LIG    1       -4.528   0.182   2.943  0.00  0.00    -0.301 N 
ATOM     26  H   LIG    1       -3.896  -0.236   3.608  0.00  0.00    +0.171 HD
ATOM     27  C   LIG    1       -5.027   1.424   3.232  0.00  0.00    +0.260 A 
ATOM     28  O   LIG    1       -4.732   2.028   4.256  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -5.948   1.985   2.227  0.00  0.00    +0.065 A 
ATOM     30  C   LIG    1       -6.224   1.204   1.100  0.00  0.00    +0.079 A 
ATOM     31  C   LIG    1       -7.091   1.713   0.131  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1       -7.668   2.977   0.289  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1       -7.383   3.744   1.420  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -6.520   3.249   2.396  0.00  0.00    +0.015 A 
ATOM     35  N   LIG    1       -5.663  -0.071   0.908  0.00  0.00    -0.223 NA
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7