HEADER jmedchem3D_pH7 HETATM 1 C LIG1 1 0.377 -2.006 0.220 0.00 0.00 C HETATM 2 C LIG1 1 -0.575 -1.324 -0.501 0.00 0.00 C HETATM 3 S LIG1 1 -0.052 0.212 -0.988 0.00 0.00 S HETATM 4 C LIG1 1 1.458 0.044 -0.167 0.00 0.00 C HETATM 5 C LIG1 1 1.542 -1.207 0.427 0.00 0.00 C HETATM 6 C LIG1 1 2.438 1.157 -0.174 0.00 0.00 C HETATM 7 N LIG1 1 -1.894 -1.790 -0.845 0.00 0.00 N1+ HETATM 8 C LIG1 1 3.833 0.947 -0.310 0.00 0.00 C HETATM 9 C LIG1 1 1.975 2.483 -0.031 0.00 0.00 C HETATM 10 C LIG1 1 2.853 3.567 -0.000 0.00 0.00 C HETATM 11 C LIG1 1 4.220 3.347 -0.074 0.00 0.00 C HETATM 12 C LIG1 1 4.705 2.046 -0.198 0.00 0.00 C HETATM 13 N LIG1 1 4.414 -0.339 -0.359 0.00 0.00 N HETATM 14 O LIG1 1 -2.184 -2.936 -0.464 0.00 0.00 O1- HETATM 15 O LIG1 1 -2.642 -1.038 -1.479 0.00 0.00 O CONECT 1 2 5 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 1 4 CONECT 6 4 8 9 CONECT 7 2 14 15 CONECT 8 6 12 13 CONECT 9 6 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 8 11 CONECT 13 8 CONECT 14 7 CONECT 15 7 END