%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:25 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 8 5 3 4 6 6 9 0 0 0 29 1 4 6 0 4 6 1 5 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 O2 S1 Cl1 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) -6.94451853E+00 -1.05744007E+01 -1.05744007E+01 2.45181046E+01 -3.99797262E+00 2.52561078E+00 2.52561078E+00 2.52561078E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 1.60000000E+01 3.20600000E+01 3.54500000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 4 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.54000000E+02 3.35900000E+02 5.41100000E+02 2.08700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.77400000E+00 1.09300000E+00 1.43600000E+00 2.07200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.66000000E+01 3.20030000E+01 7.46000000E+01 5.85000000E+01 4.39000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89054146E+00 1.78093473E+00 2.09125441E+00 1.87902228E+00 1.88687626E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.44444444E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.47841731E+05 3.79876399E+05 2.09861767E+06 1.32911052E+06 4.19430400E+06 1.83982239E+06 1.15256113E+06 3.69078434E+06 3.24095688E+06 6.78771368E+04 3.69471530E+04 1.42791446E+05 1.22102013E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.26720080E+02 5.64885984E+02 1.17824605E+03 1.10369829E+03 2.04800000E+03 1.11939599E+03 1.04286543E+03 1.94933195E+03 1.85348706E+03 1.06076943E+02 9.21192136E+01 1.89165096E+02 1.77491593E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 9 3 6 9 3 9 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 0 15 5 9 0 18 5 9 0 21 5 15 0 18 6 15 0 21 6 18 0 21 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 9 6 1 0 9 12 2 3 9 6 3 3 9 12 4 6 9 12 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 0 9 3 1 18 0 9 3 1 21 0 9 3 1 15 0 9 6 1 18 0 9 6 1 21 0 9 6 1 15 0 9 12 1 18 0 9 12 1 21 0 9 12 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 7 8 8 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 o o s6 cl h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.80000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01