REMARK  Name = BDB041475
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.114   0.539  -0.168  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        0.336   1.594   0.634  0.00  0.00    -0.180 N 
ATOM      3  H   LIG    1       -0.028   1.726   1.570  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.542   0.047  -1.072  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -3.671   0.233   1.230  0.00  0.00    -0.042 A 
ATOM      6  C   LIG    1       -3.971  -1.101   0.875  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1       -3.011  -1.843   0.155  0.00  0.00    +0.006 A 
ATOM      8  C   LIG    1       -1.773  -1.299  -0.187  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.459   0.007   0.187  0.00  0.00    +0.038 A 
ATOM     10  C   LIG    1       -2.408   0.765   0.884  0.00  0.00    +0.017 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -5.242   2.191   0.998  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1       -4.639   1.156   1.940  0.00  0.00    +0.032 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1       -5.278  -1.796   1.200  0.00  0.00    +0.178 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -6.210  -1.769   0.081  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1       -6.150  -2.723  -0.874  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1       -7.150  -2.409  -1.700  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1       -7.875  -1.287  -1.262  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1       -7.257  -0.906  -0.094  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1        1.828   2.334   0.463  0.00  0.00    +0.096 S 
ATOM     20  O   LIG    1        1.772   3.094  -0.770  0.00  0.00    -0.148 OA
ATOM     21  O   LIG    1        2.050   3.015   1.727  0.00  0.00    -0.148 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.035   1.022   0.338  0.00  0.00    +0.239 A 
ATOM     23  C   LIG    1        3.028  -0.053   1.221  0.00  0.00    +0.165 A 
ATOM     24  C   LIG    1        4.027  -1.002   1.025  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1        4.963  -0.839  -0.004  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1        4.903   0.281  -0.834  0.00  0.00    +0.049 A 
ATOM     27  N   LIG    1        3.948   1.218  -0.659  0.00  0.00    -0.228 NA
BRANCH  26  28
ATOM     28  C   LIG    1        5.910   0.489  -1.971  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1        7.339   0.572  -1.401  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1        5.633   1.799  -2.742  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1        5.820  -0.676  -2.975  0.00  0.00    +0.017 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1        2.071  -0.111   2.192  0.00  0.00    -0.492 OA
ATOM     33  C   LIG    1        2.153  -1.179   3.129  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8