REMARK  Name = BDB047554
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.309   0.467  -0.055  0.00  0.00    +0.033 C 
ATOM      2  C   LIG    1       -2.870   0.018  -0.096  0.00  0.00    -0.040 A 
ATOM      3  C   LIG    1       -2.530  -0.653   1.084  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1       -1.246  -1.138   1.298  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1       -0.283  -0.937   0.308  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1       -0.620  -0.236  -0.863  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -3.678  -0.678   2.045  0.00  0.00    +0.036 C 
ATOM      8  C   LIG    1       -1.910   0.262  -1.065  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -4.862  -0.385   1.115  0.00  0.00    +0.013 C 
ENDROOT
BRANCH   1  10
ATOM     10  C   LIG    1       -5.098   0.357  -1.377  0.00  0.00    +0.105 C 
BRANCH  10  12
ATOM     11  C   LIG    1       -7.046   1.425  -2.647  0.00  0.00    +0.004 C 
ATOM     12  C   LIG    1       -6.383   1.212  -1.290  0.00  0.00    +0.012 C 
ENDBRANCH  10  12
BRANCH  10  13
ATOM     13  C   LIG    1       -5.443  -1.085  -1.741  0.00  0.00    +0.308 C 
ATOM     14  O   LIG    1       -6.551  -1.586  -1.614  0.00  0.00    -0.251 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -4.405  -1.796  -2.233  0.00  0.00    -0.480 OA
ATOM     16  H   LIG    1       -3.549  -1.328  -2.229  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH  10  13
ENDBRANCH   1  10
BRANCH   5  17
ATOM     17  O   LIG    1        1.017  -1.357   0.355  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.459  -1.992   1.556  0.00  0.00    +0.235 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.942  -2.345   1.427  0.00  0.00    +0.097 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.841  -1.147   1.487  0.00  0.00    +0.055 A 
ATOM     21  C   LIG    1        4.178  -0.397   2.601  0.00  0.00    +0.010 A 
ATOM     22  C   LIG    1        3.759  -0.543   4.020  0.00  0.00    +0.053 C 
ATOM     23  S   LIG    1        5.227   0.877   2.142  0.00  0.00    -0.072 S 
ATOM     24  C   LIG    1        5.193   0.340   0.506  0.00  0.00    +0.109 A 
ATOM     25  N   LIG    1        4.441  -0.727   0.310  0.00  0.00    -0.244 NA
BRANCH  24  26
ATOM     26  C   LIG    1        5.941   1.026  -0.569  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        5.789   0.573  -1.892  0.00  0.00    +0.010 A 
ATOM     28  C   LIG    1        6.469   1.180  -2.952  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        7.318   2.254  -2.709  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        7.486   2.721  -1.408  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        6.804   2.112  -0.347  0.00  0.00    +0.010 A 
ENDBRANCH  24  26
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   5  17
TORSDOF 9