REMARK  Name = BDB013590
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.060   0.688   3.130  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1        0.073   0.588   2.146  0.00  0.00    -0.046 A 
ATOM      3  C   LIG    1       -0.141   0.493   0.757  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        0.973   0.435  -0.106  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1        2.288   0.443   0.382  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.481   0.515   1.765  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        1.390   0.594   2.632  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -1.521   0.449   0.130  0.00  0.00    +0.145 C 
BRANCH   8   9
ATOM      9  N   LIG    1       -1.733  -0.820  -0.613  0.00  0.00    -0.169 NA
ATOM     10  S   LIG    1       -2.340  -0.681  -2.182  0.00  0.00    +0.065 S 
ATOM     11  O   LIG    1       -1.552   0.338  -2.846  0.00  0.00    -0.153 OA
ATOM     12  O   LIG    1       -2.448  -2.012  -2.740  0.00  0.00    -0.153 OA
ATOM     13  C   LIG    1       -3.986  -0.048  -2.005  0.00  0.00    +0.147 A 
ATOM     14  C   LIG    1       -4.765  -0.220  -0.858  0.00  0.00    +0.147 A 
ATOM     15  C   LIG    1       -6.010   0.419  -0.785  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1       -6.490   1.186  -1.847  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1       -5.720   1.338  -2.995  0.00  0.00    +0.002 A 
ATOM     18  O   LIG    1       -4.446  -0.913   0.276  0.00  0.00    -0.486 OA
ATOM     19  C   LIG    1       -3.765  -2.156   0.067  0.00  0.00    +0.186 C 
ATOM     20  C   LIG    1       -4.263  -3.124   1.138  0.00  0.00    +0.053 C 
ATOM     21  C   LIG    1       -4.468   0.730  -3.072  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -2.251  -1.943   0.213  0.00  0.00    +0.154 C 
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   5  23
ATOM     23  C   LIG    1        3.455   0.293  -0.594  0.00  0.00    +0.060 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.687   1.122  -0.229  0.00  0.00    -0.039 A 
ATOM     25  C   LIG    1        4.558   2.525  -0.176  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1        5.643   3.342   0.146  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        6.883   2.774   0.419  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        7.033   1.391   0.366  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        5.947   0.572   0.042  0.00  0.00    +0.004 A 
ENDBRANCH  23  24
BRANCH  23  30
ATOM     30  C   LIG    1        3.659  -1.184  -0.983  0.00  0.00    +0.133 C 
BRANCH  30  31
ATOM     31  C   LIG    1        3.889  -2.151   0.157  0.00  0.00    +0.306 C 
ATOM     32  O   LIG    1        4.989  -2.577   0.477  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1        2.761  -2.563   0.777  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1        1.950  -2.105   0.478  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  23  30
ENDBRANCH   5  23
TORSDOF 7