REMARK  Name = BDB021245
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.573   0.047   0.332  0.00  0.00    +0.043 A 
ATOM      2  C   LIG    1        0.981   1.219   0.882  0.00  0.00    +0.151 A 
ATOM      3  N   LIG    1       -0.395   1.220   1.002  0.00  0.00    -0.270 N 
ATOM      4  C   LIG    1       -0.751   2.406   1.600  0.00  0.00    +0.134 A 
ATOM      5  C   LIG    1        0.432   3.084   1.777  0.00  0.00    +0.159 A 
ATOM      6  C   LIG    1       -1.193   0.140   0.588  0.00  0.00    +0.202 A 
ATOM      7  N   LIG    1       -0.640  -0.940   0.108  0.00  0.00    -0.223 NA
ATOM      8  N   LIG    1        1.500   2.346   1.329  0.00  0.00    -0.217 NA
ATOM      9  C   LIG    1        0.735  -0.956  -0.004  0.00  0.00    +0.126 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1        3.479  -0.299   2.631  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        3.925  -0.338   1.192  0.00  0.00    -0.041 A 
ATOM     12  C   LIG    1        3.023  -0.152   0.120  0.00  0.00    -0.010 A 
ATOM     13  C   LIG    1        3.508  -0.156  -1.202  0.00  0.00    +0.011 A 
ATOM     14  C   LIG    1        4.864  -0.345  -1.468  0.00  0.00    +0.027 A 
ATOM     15  C   LIG    1        5.747  -0.536  -0.407  0.00  0.00    +0.088 A 
ATOM     16  C   LIG    1        5.292  -0.514   0.915  0.00  0.00    +0.031 A 
BRANCH  15  17
ATOM     17  S   LIG    1        7.479  -0.769  -0.732  0.00  0.00    -0.006 S 
ATOM     18  O   LIG    1        8.213  -0.235   0.399  0.00  0.00    -0.170 OA
ATOM     19  O   LIG    1        7.740  -0.302  -2.080  0.00  0.00    -0.170 OA
ATOM     20  C   LIG    1        7.656  -2.535  -0.724  0.00  0.00    +0.200 C 
ENDBRANCH  15  17
ENDBRANCH   1  12
BRANCH   5  21
ATOM     21  C   LIG    1        0.604   4.382   2.356  0.00  0.00    +0.121 C 
ATOM     22  N   LIG    1        0.707   5.441   2.823  0.00  0.00    -0.189 NA
ENDBRANCH   5  21
BRANCH   6  23
ATOM     23  N   LIG    1       -2.565   0.200   0.696  0.00  0.00    -0.310 N 
ATOM     24  H   LIG    1       -2.915  -0.752   0.598  0.00  0.00    +0.149 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -3.300   1.055  -0.234  0.00  0.00    +0.143 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.766   0.746  -0.165  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -5.331  -0.349  -0.817  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -4.697  -1.417  -1.632  0.00  0.00    +0.080 C 
ATOM     29  C   LIG    1       -5.952  -2.050  -2.235  0.00  0.00    +0.234 C 
ATOM     30  O   LIG    1       -7.083  -1.747  -1.387  0.00  0.00    -0.491 OA
ATOM     31  C   LIG    1       -6.688  -0.626  -0.702  0.00  0.00    +0.124 A 
ATOM     32  C   LIG    1       -7.539   0.153   0.057  0.00  0.00    +0.049 A 
ATOM     33  C   LIG    1       -6.997   1.260   0.713  0.00  0.00    +0.042 A 
ATOM     34  C   LIG    1       -5.629   1.545   0.599  0.00  0.00    +0.129 A 
ATOM     35  F   LIG    1       -5.143   2.616   1.247  0.00  0.00    -0.205 F 
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH   6  23
TORSDOF 6