REMARK  Name = BDB000079
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.390   1.538  -1.181  0.00  0.00    +0.219 A 
ATOM      2  N   LIG    1        1.246   0.516  -0.239  0.00  0.00    -0.177 N 
ATOM      3  N   LIG    1       -0.044   0.091  -0.265  0.00  0.00    -0.126 NA
ATOM      4  C   LIG    1       -0.621   0.915  -1.135  0.00  0.00    +0.241 A 
ATOM      5  N   LIG    1        0.226   1.821  -1.706  0.00  0.00    -0.180 NA
ENDROOT
BRANCH   1   6
ATOM      6  N   LIG    1        2.559   2.146  -1.507  0.00  0.00    -0.327 N 
ATOM      7  H   LIG    1        3.343   1.524  -1.711  0.00  0.00    +0.145 HD
ATOM      8  H   LIG    1        2.449   2.792  -2.289  0.00  0.00    +0.145 HD
ENDBRANCH   1   6
BRANCH   2   9
ATOM      9  C   LIG    1        2.185  -0.062   0.666  0.00  0.00    +0.174 C 
ATOM     10  S   LIG    1        1.866  -1.390   1.657  0.00  0.00    -0.014 S 
BRANCH   9  11
ATOM     11  N   LIG    1        3.352   0.708   0.684  0.00  0.00    -0.289 N 
ATOM     12  H   LIG    1        3.243   1.692   0.420  0.00  0.00    +0.154 HD
BRANCH  11  13
ATOM     13  C   LIG    1        4.622   0.421   1.248  0.00  0.00    +0.104 A 
ATOM     14  C   LIG    1        5.381   1.510   1.694  0.00  0.00    +0.147 A 
ATOM     15  F   LIG    1        4.878   2.750   1.588  0.00  0.00    -0.203 F 
ATOM     16  C   LIG    1        6.644   1.346   2.262  0.00  0.00    +0.040 A 
ATOM     17  C   LIG    1        7.189   0.069   2.368  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1        6.475  -1.025   1.881  0.00  0.00    +0.040 A 
ATOM     19  C   LIG    1        5.211  -0.844   1.315  0.00  0.00    +0.147 A 
ATOM     20  F   LIG    1        4.640  -1.906   0.731  0.00  0.00    -0.203 F 
ENDBRANCH  11  13
ENDBRANCH   9  11
ENDBRANCH   2   9
BRANCH   4  21
ATOM     21  N   LIG    1       -1.906   0.983  -1.525  0.00  0.00    -0.282 N 
ATOM     22  H   LIG    1       -2.092   1.714  -2.199  0.00  0.00    +0.155 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.031   0.195  -1.218  0.00  0.00    +0.034 A 
ATOM     24  C   LIG    1       -2.978  -0.955  -0.419  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1       -4.131  -1.692  -0.126  0.00  0.00    +0.030 A 
ATOM     26  C   LIG    1       -5.363  -1.266  -0.621  0.00  0.00    +0.105 A 
ATOM     27  C   LIG    1       -5.448  -0.129  -1.423  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1       -4.287   0.595  -1.711  0.00  0.00    +0.025 A 
BRANCH  26  29
ATOM     29  S   LIG    1       -6.829  -2.189  -0.248  0.00  0.00    +0.056 S 
ATOM     30  O   LIG    1       -6.451  -3.547   0.066  0.00  0.00    -0.153 OA
ATOM     31  O   LIG    1       -7.837  -1.870  -1.231  0.00  0.00    -0.153 OA
BRANCH  29  32
ATOM     32  N   LIG    1       -7.297  -1.494   1.214  0.00  0.00    -0.204 NA
ATOM     33  H   LIG    1       -6.763  -0.658   1.448  0.00  0.00    +0.144 HD
ATOM     34  H   LIG    1       -7.233  -2.203   1.947  0.00  0.00    +0.144 HD
ENDBRANCH  29  32
ENDBRANCH  26  29
ENDBRANCH  21  23
ENDBRANCH   4  21
TORSDOF 8