REMARK  Name = BDB013129
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.450  -0.434   0.588  0.00  0.00    +0.047 A 
ATOM      2  C   LIG    1        1.040  -0.012   1.879  0.00  0.00    +0.173 A 
ATOM      3  N   LIG    1       -0.237  -0.334   2.265  0.00  0.00    -0.253 N 
ATOM      4  C   LIG    1       -0.349   0.108   3.550  0.00  0.00    +0.232 A 
ATOM      5  N   LIG    1        0.759   0.716   3.911  0.00  0.00    -0.137 NA
ATOM      6  C   LIG    1       -1.131  -1.029   1.443  0.00  0.00    +0.203 A 
ATOM      7  N   LIG    1       -0.739  -1.446   0.268  0.00  0.00    -0.223 NA
ATOM      8  N   LIG    1        1.639   0.642   2.852  0.00  0.00    -0.129 NA
ATOM      9  C   LIG    1        0.540  -1.120  -0.138  0.00  0.00    +0.126 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1        3.529  -2.582   0.084  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        3.749  -1.131  -0.245  0.00  0.00    -0.038 A 
ATOM     12  C   LIG    1        2.773  -0.144   0.002  0.00  0.00    +0.008 A 
ATOM     13  C   LIG    1        3.091   1.183  -0.310  0.00  0.00    +0.121 A 
ATOM     14  N   LIG    1        4.256   1.586  -0.869  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        5.149   0.599  -1.121  0.00  0.00    +0.176 A 
ATOM     16  C   LIG    1        4.961  -0.744  -0.831  0.00  0.00    +0.051 A 
BRANCH  15  17
ATOM     17  S   LIG    1        6.690   1.145  -1.823  0.00  0.00    +0.011 S 
ATOM     18  O   LIG    1        7.752   0.463  -1.102  0.00  0.00    -0.168 OA
ATOM     19  O   LIG    1        6.577   1.018  -3.265  0.00  0.00    -0.168 OA
ATOM     20  C   LIG    1        6.798   2.868  -1.420  0.00  0.00    +0.202 C 
ENDBRANCH  15  17
ENDBRANCH   1  12
BRANCH   6  21
ATOM     21  N   LIG    1       -2.417  -1.314   1.857  0.00  0.00    -0.310 N 
ATOM     22  H   LIG    1       -2.811  -1.964   1.178  0.00  0.00    +0.149 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.380  -0.237   2.082  0.00  0.00    +0.143 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.866   0.338   0.784  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1       -4.923  -0.210   0.064  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -5.750  -1.412   0.332  0.00  0.00    +0.080 C 
ATOM     27  C   LIG    1       -6.855  -1.192  -0.701  0.00  0.00    +0.234 C 
ATOM     28  O   LIG    1       -6.359  -0.326  -1.746  0.00  0.00    -0.491 OA
ATOM     29  C   LIG    1       -5.313   0.334  -1.155  0.00  0.00    +0.124 A 
ATOM     30  C   LIG    1       -4.681   1.426  -1.713  0.00  0.00    +0.049 A 
ATOM     31  C   LIG    1       -3.620   1.993  -1.009  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -3.224   1.449   0.220  0.00  0.00    +0.129 A 
ATOM     33  F   LIG    1       -2.187   2.006   0.862  0.00  0.00    -0.205 F 
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH   6  21
TORSDOF 5