REMARK  Name = BDB045085
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.406   0.625  -1.640  0.00  0.00    +0.087 A 
ATOM      2  C   LIG    1       -3.192   0.195  -1.027  0.00  0.00    +0.057 A 
ATOM      3  N   LIG    1       -3.049  -0.321   0.221  0.00  0.00    -0.316 N 
ATOM      4  H   LIG    1       -3.872  -0.454   0.816  0.00  0.00    +0.152 HD
ATOM      5  C   LIG    1       -1.850  -0.853   0.692  0.00  0.00    +0.016 C 
ATOM      6  C   LIG    1       -1.905  -1.553   2.030  0.00  0.00    +0.051 C 
ATOM      7  C   LIG    1       -0.764  -2.547   2.220  0.00  0.00    +0.014 C 
ATOM      8  C   LIG    1        0.573  -1.920   1.864  0.00  0.00    +0.080 C 
ATOM      9  C   LIG    1        0.550  -1.377   0.453  0.00  0.00    +0.162 C 
ATOM     10  O   LIG    1        1.560  -1.401  -0.249  0.00  0.00    -0.292 OA
ATOM     11  C   LIG    1       -0.714  -0.767  -0.042  0.00  0.00    +0.027 C 
ATOM     12  C   LIG    1       -0.682  -0.049  -1.394  0.00  0.00    +0.128 C 
ATOM     13  C   LIG    1       -2.087   0.326  -1.836  0.00  0.00    +0.027 A 
ATOM     14  S   LIG    1       -2.493   0.924  -3.373  0.00  0.00    -0.098 S 
ATOM     15  C   LIG    1       -4.147   1.057  -2.933  0.00  0.00    +0.062 A 
ENDROOT
BRANCH  12  16
ATOM     16  C   LIG    1        0.208   1.166  -1.368  0.00  0.00    +0.119 A 
ATOM     17  O   LIG    1        1.456   1.006  -1.893  0.00  0.00    -0.452 OA
ATOM     18  C   LIG    1        2.138   2.173  -1.714  0.00  0.00    +0.169 A 
ATOM     19  C   LIG    1        1.308   3.100  -1.117  0.00  0.00    +0.057 A 
ATOM     20  C   LIG    1        0.071   2.451  -0.882  0.00  0.00    +0.047 A 
BRANCH  18  21
ATOM     21  S   LIG    1        3.801   2.344  -2.192  0.00  0.00    -0.014 S 
BRANCH  21  22
ATOM     22  C   LIG    1        4.522   1.375  -0.950  0.00  0.00    +0.175 A 
ATOM     23  N   LIG    1        4.001   0.176  -0.543  0.00  0.00    -0.333 N 
ATOM     24  H   LIG    1        3.138  -0.247  -0.869  0.00  0.00    +0.168 HD
ATOM     25  C   LIG    1        4.835  -0.335   0.421  0.00  0.00    +0.067 A 
ATOM     26  C   LIG    1        5.846   0.613   0.537  0.00  0.00    +0.090 A 
ATOM     27  C   LIG    1        6.883   0.395   1.456  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        6.863  -0.775   2.228  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        5.832  -1.708   2.088  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        4.790  -1.508   1.176  0.00  0.00    +0.028 A 
ATOM     31  N   LIG    1        5.642   1.663  -0.324  0.00  0.00    -0.222 NA
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  12  16
BRANCH   1  32
ATOM     32  C   LIG    1       -5.725   0.607  -1.018  0.00  0.00    +0.341 C 
ATOM     33  O   LIG    1       -5.916   0.196   0.123  0.00  0.00    -0.245 OA
BRANCH  32  35
ATOM     34  C   LIG    1       -8.009   1.083  -1.248  0.00  0.00    +0.280 C 
ATOM     35  O   LIG    1       -6.707   1.090  -1.834  0.00  0.00    -0.464 OA
ENDBRANCH  32  35
ENDBRANCH   1  32
TORSDOF 5