%VERSION VERSION_STAMP = V0001.000 DATE = 04/10/12 13:42:17 %FLAG TITLE %FORMAT(20a4) UNK %FLAG POINTERS %FORMAT(10I8) 12 6 4 8 8 10 21 12 0 0 53 1 8 10 12 8 14 7 8 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) O C N C1 C2 C3 N1 O1 H H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) -1.15984939E+01 1.46416180E+01 -8.65741473E+00 9.22048380E-01 -5.81655816E+00 1.30234778E+01 -1.06691567E+01 -1.10336027E+01 3.28001400E+00 6.45980535E+00 6.44158305E+00 2.97023490E+00 %FLAG MASS %FORMAT(5E16.8) 1.60000000E+01 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 2 2 2 3 1 4 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 9 8 7 7 5 4 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) UNK %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.48000000E+02 4.78200000E+02 4.26000000E+02 4.10200000E+02 5.04000000E+02 3.50100000E+02 3.77400000E+02 3.47200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.21400000E+00 1.34500000E+00 1.38000000E+00 1.00900000E+00 1.37100000E+00 1.08300000E+00 1.46200000E+00 1.08500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.58300000E+01 6.52400000E+01 4.92100000E+01 6.53300000E+01 7.48000000E+01 7.07200000E+01 5.03900000E+01 4.80800000E+01 6.52800000E+01 4.83500000E+01 4.71900000E+01 7.01900000E+01 6.89100000E+01 4.69900000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.12982620E+00 2.16752533E+00 2.06751792E+00 2.21901256E+00 1.97885515E+00 2.01620522E+00 2.05285715E+00 2.07188124E+00 2.11743436E+00 2.14483604E+00 2.25339556E+00 1.95232614E+00 2.19405434E+00 2.04238517E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E+00 2.00000000E+00 1.65000000E+00 4.00000000E+00 2.87500000E+00 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 3.79876399E+05 5.74393458E+05 8.19971662E+05 6.06829342E+05 8.82619071E+05 9.44293233E+05 4.77908183E+04 7.62451550E+04 7.91627154E+04 5.71629601E+03 1.02595236E+03 2.27577561E+03 2.12601181E+03 8.90987508E+01 1.39982777E-01 3.93690817E+04 6.37148278E+04 6.58473870E+04 4.64559155E+03 6.63368273E+01 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.64885984E+02 5.55666448E+02 5.31102864E+02 6.77220874E+02 6.53361429E+02 8.01323529E+02 1.03580945E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 1.53505284E+01 1.82891803E+01 2.09604198E+01 2.33864085E+00 9.37598976E-02 9.40124296E+01 9.56748258E+01 1.15327881E+02 1.66953734E+01 2.01792524E+00 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 27 4 9 33 6 12 24 8 18 30 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 2 3 18 2 6 9 3 9 12 5 12 15 7 15 18 2 15 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 6 27 3 3 18 30 3 6 9 33 7 9 6 27 8 9 12 24 10 12 9 33 11 15 12 24 14 15 18 30 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 18 1 3 6 9 2 3 18 15 4 6 3 18 5 6 9 12 6 9 12 15 9 12 15 18 12 12 15 21 13 18 15 21 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 27 2 0 3 -6 27 1 0 3 18 30 2 0 3 -18 30 1 3 6 9 33 3 6 3 18 30 1 6 9 12 24 4 12 9 6 27 3 12 15 18 30 1 15 12 9 33 4 18 3 6 27 1 18 15 12 24 5 21 15 12 24 5 21 15 18 30 2 21 15 -18 30 1 24 12 9 33 4 27 6 9 33 3 3 9 -6 -27 7 12 33 -9 -6 7 15 9 -12 -24 7 3 15 -18 -30 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 18 15 1 3 6 9 12 3 3 18 -15 12 1 3 18 15 21 1 6 3 18 15 1 6 9 -12 15 4 9 6 3 18 1 9 12 -15 18 5 9 12 15 21 5 0 3 -18 -6 6 12 18 -15 -21 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 10 11 3 4 5 6 7 8 10 11 12 4 5 6 7 9 10 11 12 5 6 7 8 9 10 12 6 7 8 9 10 11 12 7 8 9 11 12 8 9 10 11 9 11 12 12 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) o c n cc cd c n o ha hn hn h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01