%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:28 %FLAG TITLE %FORMAT(20a4) (3S)-3-methylheptane %FLAG POINTERS %FORMAT(10I8) 26 2 18 7 41 7 57 18 0 0 139 1 7 7 18 2 3 5 2 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 H1 C6 C7 C8 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.66734045E+00 -1.45413954E+00 -1.43409501E+00 -1.35209466E+00 -1.13889375E+00 8.18181270E-01 -1.65458484E+00 -1.39582818E+00 -1.67462937E+00 5.97691440E-01 5.97691440E-01 5.97691440E-01 6.83336250E-01 6.83336250E-01 7.12491930E-01 7.12491930E-01 6.86980710E-01 6.86980710E-01 6.17735970E-01 6.17735970E-01 6.17735970E-01 6.77869560E-01 6.77869560E-01 5.95869210E-01 5.95869210E-01 5.95869210E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 1 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 16 16 10 9 11 5 4 3 2 3 2 3 2 1 1 2 1 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+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 27 2 0 30 2 0 33 2 3 36 2 3 39 2 6 42 2 6 45 2 9 48 2 9 51 2 12 15 2 18 54 2 18 57 2 18 60 2 21 63 2 21 66 2 24 69 2 24 72 2 24 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 18 1 12 21 1 21 24 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 3 39 2 3 0 27 2 3 0 30 2 3 0 33 2 3 6 42 2 3 6 45 2 6 3 36 2 6 3 39 2 6 9 48 2 6 9 51 2 9 6 42 2 9 6 45 2 9 12 15 2 12 9 48 2 12 9 51 2 12 18 54 2 12 18 57 2 12 18 60 2 12 21 63 2 12 21 66 2 15 12 18 2 15 12 21 2 21 24 69 2 21 24 72 2 21 24 75 2 24 21 63 2 24 21 66 2 27 0 30 3 27 0 33 3 30 0 33 3 36 3 39 3 42 6 45 3 48 9 51 3 54 18 57 3 54 18 60 3 57 18 60 3 63 21 66 3 69 24 72 3 69 24 75 3 72 24 75 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 18 1 9 12 21 1 12 21 24 1 18 12 21 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 42 4 0 3 6 45 4 3 6 9 48 4 3 6 9 51 4 27 0 3 6 4 30 0 3 6 4 33 0 3 6 4 6 9 12 15 4 9 6 3 36 4 9 6 3 39 4 9 12 18 54 4 9 12 18 57 4 9 12 18 60 4 9 12 21 63 4 9 12 21 66 4 12 9 6 42 4 12 9 6 45 4 12 21 24 69 4 12 21 24 72 4 12 21 24 75 4 15 12 9 48 5 15 12 9 51 5 15 12 18 54 5 15 12 18 57 5 15 12 18 60 5 15 12 21 24 4 15 12 21 63 5 15 12 21 66 5 18 12 9 48 4 18 12 9 51 4 18 12 21 63 4 18 12 21 66 4 21 12 9 48 4 21 12 9 51 4 21 12 18 54 4 21 12 18 57 4 21 12 18 60 4 27 0 3 36 5 27 0 3 39 5 30 0 3 36 5 30 0 3 39 5 33 0 3 36 5 33 0 3 39 5 36 3 6 42 5 36 3 6 45 5 39 3 6 42 5 39 3 6 45 5 42 6 9 48 5 42 6 9 51 5 45 6 9 48 5 45 6 9 51 5 63 21 24 69 5 63 21 24 72 5 63 21 24 75 5 66 21 24 69 5 66 21 24 72 5 66 21 24 75 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 18 1 6 9 -12 18 2 6 9 -12 18 3 6 9 12 21 1 6 9 -12 21 2 6 9 -12 21 3 9 12 21 24 1 9 12 -21 24 2 9 12 -21 24 3 18 12 21 24 1 18 12 -21 24 2 18 12 -21 24 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 10 11 12 13 14 15 16 3 4 5 10 11 12 13 14 15 16 17 18 4 5 6 7 8 10 11 12 13 14 15 16 17 18 5 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 6 7 8 9 15 16 17 18 19 20 21 22 23 24 25 26 7 8 9 17 18 19 20 21 22 23 8 9 17 18 19 20 21 22 23 9 17 18 19 20 21 22 23 24 25 26 22 23 24 25 26 11 12 13 14 12 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 0 20 21 21 0 23 24 25 26 24 25 26 25 26 26 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 c3 c3 c3 c3 hc c3 c3 c3 hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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 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 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0