REMARK  Name = BDB014453
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.105   0.774   1.354  0.00  0.00    +0.251 C 
ATOM      2  N   LIG    1        0.533  -0.225   0.600  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        1.170  -0.810   0.062  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.508   1.373   2.245  0.00  0.00    -0.272 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1        2.542   1.117   0.963  0.00  0.00    +0.324 C 
BRANCH   5   6
ATOM      6  O   LIG    1        3.153   0.016   0.292  0.00  0.00    -0.483 OA
BRANCH   6   9
ATOM      7  C   LIG    1        6.522   1.351  -0.482  0.00  0.00    +0.091 A 
ATOM      8  C   LIG    1        5.223   1.322   0.041  0.00  0.00    +0.072 A 
ATOM      9  C   LIG    1        4.431   0.193  -0.160  0.00  0.00    +0.123 A 
ATOM     10  C   LIG    1        4.947  -0.889  -0.882  0.00  0.00    +0.046 A 
ATOM     11  C   LIG    1        6.237  -0.847  -1.415  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1        7.030   0.281  -1.221  0.00  0.00    +0.027 A 
BRANCH   7  14
ATOM     13  C   LIG    1        8.432   2.421   1.238  0.00  0.00    +0.200 C 
ATOM     14  S   LIG    1        7.528   2.797  -0.241  0.00  0.00    -0.006 S 
ATOM     15  O   LIG    1        6.636   3.905   0.045  0.00  0.00    -0.170 OA
ATOM     16  O   LIG    1        8.468   2.864  -1.343  0.00  0.00    -0.170 OA
ENDBRANCH   7  14
ENDBRANCH   6   9
ENDBRANCH   5   6
ENDBRANCH   1   5
BRANCH   2  17
ATOM     17  C   LIG    1       -0.781  -0.761   0.909  0.00  0.00    +0.136 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.216  -1.783  -0.151  0.00  0.00    +0.145 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -0.213  -2.814  -0.249  0.00  0.00    -0.389 OA
ATOM     20  H   LIG    1       -0.103  -3.198   0.639  0.00  0.00    +0.210 HD
ENDBRANCH  18  19
BRANCH  18  21
ATOM     21  C   LIG    1       -2.576  -2.439   0.176  0.00  0.00    +0.117 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -3.705  -1.510   0.339  0.00  0.00    -0.295 NA
ATOM     23  C   LIG    1       -4.032  -0.825  -0.930  0.00  0.00    +0.120 C 
ATOM     24  C   LIG    1       -5.308  -0.010  -0.882  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1       -6.277  -0.237   0.110  0.00  0.00    -0.042 A 
ATOM     26  C   LIG    1       -7.460   0.514   0.116  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -7.692   1.468  -0.874  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -6.744   1.683  -1.871  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -6.010  -1.241   1.201  0.00  0.00    +0.051 C 
ATOM     30  C   LIG    1       -5.559   0.947  -1.877  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -4.896  -2.226   0.828  0.00  0.00    +0.089 C 
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH   2  17
TORSDOF 9