REMARK  Name = BDB003585
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.564  -0.121  -1.227  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1        1.118  -0.521  -0.009  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1        2.501  -0.398   0.198  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1        3.345   0.093  -0.815  0.00  0.00    -0.015 A 
ATOM      5  C   LIG    1        2.776   0.448  -2.046  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        1.399   0.343  -2.252  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        4.788   0.214  -0.596  0.00  0.00    -0.007 A 
ATOM      8  C   LIG    1        5.291   1.097   0.391  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1        6.668   1.175   0.573  0.00  0.00    +0.135 A 
ATOM     10  O   LIG    1        6.969   2.066   1.558  0.00  0.00    -0.463 OA
ATOM     11  C   LIG    1        5.794   2.574   2.008  0.00  0.00    +0.196 A 
ATOM     12  C   LIG    1        7.602   0.444  -0.155  0.00  0.00    +0.047 A 
ATOM     13  C   LIG    1        7.098  -0.418  -1.131  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        4.736   2.018   1.327  0.00  0.00    +0.050 A 
ATOM     15  C   LIG    1        5.722  -0.530  -1.349  0.00  0.00    +0.009 A 
ENDBRANCH   4   7
BRANCH   1  18
ATOM     16  C   LIG    1       -1.297   1.919  -0.171  0.00  0.00    +0.132 C 
ATOM     17  N   LIG    1       -1.732   0.743  -0.915  0.00  0.00    -0.300 N 
ATOM     18  C   LIG    1       -0.877  -0.168  -1.534  0.00  0.00    +0.248 C 
ATOM     19  O   LIG    1       -1.231  -0.982  -2.384  0.00  0.00    -0.270 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.156   0.668  -1.244  0.00  0.00    +0.111 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.887  -0.530  -0.600  0.00  0.00    +0.006 C 
ATOM     22  C   LIG    1       -5.279  -0.682  -1.249  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1       -6.254  -1.417  -0.339  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1       -6.492  -0.651   0.963  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1       -5.291   0.189   1.401  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1       -3.974  -0.423   0.937  0.00  0.00    +0.005 C 
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   1  18
BRANCH   2  27
ATOM     27  S   LIG    1        0.097  -1.183   1.281  0.00  0.00    -0.005 S 
ATOM     28  O   LIG    1       -0.218  -0.070   2.156  0.00  0.00    -0.170 OA
ATOM     29  O   LIG    1       -0.939  -1.994   0.676  0.00  0.00    -0.170 OA
ATOM     30  C   LIG    1        1.108  -2.316   2.195  0.00  0.00    +0.200 C 
ENDBRANCH   2  27
TORSDOF 5