REMARK  Name = BDB003749
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.833   0.813   1.355  0.00  0.00    +0.154 C 
ATOM      2  C   LIG    1       -0.514   1.073   0.670  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1       -0.029   2.319   1.068  0.00  0.00    +0.038 A 
ATOM      4  C   LIG    1        1.158   2.841   0.598  0.00  0.00    +0.025 A 
ATOM      5  C   LIG    1        1.889   2.062  -0.304  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        1.421   0.786  -0.688  0.00  0.00    +0.106 A 
ATOM      7  N   LIG    1       -0.913   2.903   1.961  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1       -0.813   3.816   2.380  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        0.199   0.286  -0.216  0.00  0.00    +0.035 A 
ATOM     10  C   LIG    1       -2.020   2.092   2.179  0.00  0.00    +0.230 C 
ATOM     11  O   LIG    1       -2.963   2.356   2.907  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  20
ATOM     12  C   LIG    1       -4.024  -0.527   0.705  0.00  0.00    +0.135 C 
ATOM     13  C   LIG    1       -4.857  -0.359  -0.535  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -4.321   0.701  -1.273  0.00  0.00    +0.070 A 
ATOM     15  C   LIG    1       -4.878   1.083  -2.479  0.00  0.00    +0.028 A 
ATOM     16  C   LIG    1       -5.989   0.379  -2.950  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -6.516  -0.698  -2.218  0.00  0.00    +0.000 A 
ATOM     18  N   LIG    1       -3.181   1.261  -0.681  0.00  0.00    -0.252 NA
ATOM     19  C   LIG    1       -5.945  -1.080  -1.002  0.00  0.00    +0.009 A 
ATOM     20  C   LIG    1       -2.978   0.579   0.418  0.00  0.00    +0.072 C 
BRANCH  12  21
ATOM     21  O   LIG    1       -3.345  -1.779   0.710  0.00  0.00    -0.378 OA
ATOM     22  H   LIG    1       -3.349  -2.113  -0.205  0.00  0.00    +0.211 HD
ENDBRANCH  12  21
BRANCH  12  23
ATOM     23  C   LIG    1       -4.738  -0.259   2.043  0.00  0.00    +0.072 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -5.814  -2.168   3.286  0.00  0.00    +0.004 C 
ATOM     25  C   LIG    1       -5.879  -1.192   2.371  0.00  0.00    -0.031 C 
ENDBRANCH  23  25
ENDBRANCH  12  23
ENDBRANCH   1  20
BRANCH   6  26
ATOM     26  S   LIG    1        2.357  -0.177  -1.864  0.00  0.00    +0.061 S 
ATOM     27  O   LIG    1        3.239   0.730  -2.570  0.00  0.00    -0.153 OA
ATOM     28  O   LIG    1        1.418  -1.016  -2.578  0.00  0.00    -0.153 OA
BRANCH  26  29
ATOM     29  N   LIG    1        3.311  -1.173  -0.877  0.00  0.00    -0.178 NA
ATOM     30  C   LIG    1        2.637  -2.222  -0.100  0.00  0.00    +0.131 C 
BRANCH  29  31
ATOM     31  C   LIG    1        4.472  -0.552  -0.188  0.00  0.00    +0.124 C 
BRANCH  31  32
ATOM     32  C   LIG    1        5.759  -0.844  -0.985  0.00  0.00    +0.101 C 
BRANCH  32  33
ATOM     33  N   LIG    1        6.984  -0.337  -0.329  0.00  0.00    -0.307 NA
ATOM     34  C   LIG    1        7.063   1.125  -0.403  0.00  0.00    +0.104 C 
ATOM     35  C   LIG    1        8.165  -0.919  -0.976  0.00  0.00    +0.104 C 
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  29  31
ENDBRANCH  26  29
ENDBRANCH   6  26
TORSDOF 9