REMARK  Name = BDB016531
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.908  -1.809  -3.829  0.00  0.00    +0.157 C 
ATOM      2  N   LIG    1       -1.732  -1.487  -2.424  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1       -2.886  -1.317  -1.669  0.00  0.00    +0.332 A 
ATOM      4  O   LIG    1       -4.003  -1.439  -2.178  0.00  0.00    -0.246 OA
ATOM      5  N   LIG    1       -2.717  -1.002  -0.321  0.00  0.00    -0.293 N 
ATOM      6  C   LIG    1       -1.429  -0.823   0.260  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1       -0.293  -0.949  -0.541  0.00  0.00    +0.065 A 
ATOM      8  C   LIG    1        0.997  -0.779  -0.015  0.00  0.00    +0.043 A 
ATOM      9  C   LIG    1        1.153  -0.468   1.334  0.00  0.00    +0.106 A 
ATOM     10  C   LIG    1        0.037  -0.340   2.157  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1       -1.244  -0.516   1.619  0.00  0.00    +0.028 A 
ATOM     12  C   LIG    1       -0.445  -1.259  -1.970  0.00  0.00    +0.264 A 
ATOM     13  O   LIG    1        0.556  -1.290  -2.683  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   9  14
ATOM     14  S   LIG    1        2.787  -0.261   1.994  0.00  0.00    +0.059 S 
ATOM     15  O   LIG    1        2.662   0.083   3.394  0.00  0.00    -0.153 OA
ATOM     16  O   LIG    1        3.577  -1.385   1.550  0.00  0.00    -0.153 OA
BRANCH  14  17
ATOM     17  N   LIG    1        3.272   1.171   1.214  0.00  0.00    -0.184 NA
ATOM     18  H   LIG    1        3.177   1.932   1.891  0.00  0.00    +0.149 HD
BRANCH  17  19
ATOM     19  C   LIG    1        4.617   1.153   0.585  0.00  0.00    +0.037 C 
ATOM     20  C   LIG    1        5.856   1.033   1.439  0.00  0.00    +0.025 C 
ATOM     21  C   LIG    1        5.518   2.350   0.808  0.00  0.00    +0.025 C 
ATOM     22  C   LIG    1        4.630   0.547  -0.796  0.00  0.00    +0.029 C 
ENDBRANCH  17  19
ENDBRANCH  14  17
ENDBRANCH   9  14
BRANCH   5  23
ATOM     23  C   LIG    1       -3.933  -0.824   0.476  0.00  0.00    +0.130 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -4.296   0.631   0.586  0.00  0.00    +0.009 C 
ATOM     25  C   LIG    1       -5.117   1.305  -0.485  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1       -5.723   1.034   0.864  0.00  0.00    +0.005 C 
ENDBRANCH  23  24
ENDBRANCH   5  23
TORSDOF 5