%VERSION VERSION_STAMP = V0001.000 DATE = 07/10/07 22:40:17 %FLAG TITLE %FORMAT(20a4) UNK %FLAG POINTERS %FORMAT(10I8) 21 2 14 7 34 8 55 24 0 0 124 1 7 8 24 2 3 5 2 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C6 H11 H12 H13 C H C1 H1 H2 C2 H3 H4 C3 H5 H6 C4 H7 H8 C5 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.63545143E+00 6.04798137E-01 5.98055886E-01 5.98055886E-01 -1.20048512E+00 8.44785828E-01 -1.33077457E+00 6.93540738E-01 7.26340878E-01 -1.38671703E+00 6.89349609E-01 7.02287442E-01 -1.38908593E+00 6.82971804E-01 7.08665247E-01 -1.38653481E+00 6.89349609E-01 7.02287442E-01 -1.33095679E+00 7.26340878E-01 6.93358515E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 6 5 4 14 8 12 6 5 9 5 4 8 5 4 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) UNK %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.37300000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09200000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.64000000E+01 6.32000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92073567E+00 1.93085858E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 9 1 12 15 1 18 21 1 18 24 1 27 30 1 27 33 1 36 39 1 36 42 1 45 48 1 45 51 1 54 57 1 54 60 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 2 12 18 2 12 54 2 18 27 2 27 36 2 36 45 2 45 54 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 15 1 3 0 6 3 3 0 9 3 3 0 12 1 6 0 9 3 6 0 12 1 9 0 12 1 12 18 21 1 12 18 24 1 12 54 57 1 12 54 60 1 15 12 18 1 15 12 54 1 18 27 30 1 18 27 33 1 21 18 24 3 21 18 27 1 24 18 27 1 27 36 39 1 27 36 42 1 30 27 33 3 30 27 36 1 33 27 36 1 36 45 48 1 36 45 51 1 39 36 42 3 39 36 45 1 42 36 45 1 45 54 57 1 45 54 60 1 48 45 51 3 48 45 54 1 51 45 54 1 57 54 60 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 18 2 0 12 54 2 12 18 27 2 12 54 45 2 18 12 54 2 18 27 36 2 27 36 45 2 36 45 54 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 18 21 1 0 12 18 24 1 0 12 54 57 1 0 12 54 60 1 3 0 12 15 5 3 0 12 18 1 3 0 12 54 1 6 0 12 15 5 6 0 12 18 1 6 0 12 54 1 9 0 12 15 5 9 0 12 18 1 9 0 12 54 1 12 18 27 30 1 12 18 27 33 1 12 54 45 48 1 12 54 45 51 1 15 12 18 21 5 15 12 18 24 5 15 12 18 27 1 15 12 54 45 1 15 12 54 57 5 15 12 54 60 5 18 12 54 57 1 18 12 54 60 1 18 27 36 39 1 18 27 36 42 1 21 18 12 54 1 21 18 27 30 5 21 18 27 33 5 21 18 27 36 1 24 18 12 54 1 24 18 27 30 5 24 18 27 33 5 24 18 27 36 1 27 36 45 48 1 27 36 45 51 1 30 27 36 39 5 30 27 36 42 5 30 27 36 45 1 33 27 36 39 5 33 27 36 42 5 33 27 36 45 1 36 45 54 57 1 36 45 54 60 1 39 36 45 48 5 39 36 45 51 5 39 36 45 54 1 42 36 45 48 5 42 36 45 51 5 42 36 45 54 1 48 45 54 57 5 48 45 54 60 5 51 45 54 57 5 51 45 54 60 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 18 27 2 0 12 -18 27 3 0 12 -18 27 4 0 12 54 45 2 0 12 -54 45 3 0 12 -54 45 4 12 18 27 36 2 12 18 -27 36 3 12 18 -27 36 4 12 54 -45 36 2 12 54 -45 36 3 12 54 -45 36 4 18 12 54 45 2 18 12 -54 45 3 18 12 -54 45 4 18 27 -36 45 2 18 27 -36 45 3 18 27 -36 45 4 27 18 12 54 2 27 18 -12 54 3 27 18 -12 54 4 27 36 -45 54 2 27 36 -45 54 3 27 36 -45 54 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 16 19 20 21 3 4 5 6 7 19 4 5 6 7 19 5 6 7 19 6 7 8 9 10 11 12 13 16 17 18 19 20 21 7 8 9 10 16 19 20 21 8 9 10 11 12 13 14 15 16 19 20 21 9 10 11 12 13 19 10 11 12 13 19 11 12 13 14 15 16 17 18 19 12 13 14 15 16 13 14 15 16 14 15 16 17 18 19 20 21 15 16 17 18 19 16 17 18 19 17 18 19 20 21 18 19 20 21 19 20 21 20 21 21 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 hc hc hc c3 hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc c3 hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E E E M E 3 E E 3 E E 3 E E B E E M E E %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01