REMARK  Name = BDB039919
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.686   0.904  -0.869  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.153   1.102  -1.407  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.581   0.300   0.386  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.544  -0.035   1.058  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.795   0.085   0.772  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.802   0.448  -0.088  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.981   0.134   0.517  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.749  -0.434   1.758  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.857  -0.827   2.518  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.145  -0.620   1.984  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.382  -0.026   0.726  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.250   0.345  -0.027  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.341  -0.464   1.918  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.684   0.145   0.229  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.889   0.965  -0.965  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.808   0.106   1.164  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.106   1.359  -1.588  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -1.734   1.765  -2.929  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.759   2.284  -0.692  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.265  -0.365  -1.220  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -2.987  -0.171  -1.748  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -2.341  -1.212  -2.440  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -2.967  -2.446  -2.597  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -4.244  -2.642  -2.080  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.893  -1.604  -1.407  0.00  0.00    +0.048 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -4.933   0.670  -0.632  0.00  0.00    -0.487 OA
BRANCH  26  28
ATOM     27  C   LIG    1       -4.949   1.388   1.654  0.00  0.00    +0.051 C 
ATOM     28  C   LIG    1       -5.510   0.384   0.652  0.00  0.00    +0.167 C 
ATOM     29  C   LIG    1       -7.023   0.543   0.543  0.00  0.00    +0.051 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6