%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:31 %FLAG TITLE %FORMAT(20a4) propylcyclopentane %FLAG POINTERS %FORMAT(10I8) 24 2 16 8 39 9 62 30 0 0 140 1 8 9 30 2 3 5 2 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.68738498E+00 -1.47236184E+00 -1.25733870E+00 -1.27009431E+00 -1.40129487E+00 -1.46142846E+00 -1.46142846E+00 -1.40129487E+00 5.86758060E-01 5.86758060E-01 5.86758060E-01 7.12491930E-01 7.12491930E-01 7.38003150E-01 7.38003150E-01 8.18181270E-01 7.59869910E-01 7.59869910E-01 7.23425310E-01 7.23425310E-01 7.23425310E-01 7.23425310E-01 7.59869910E-01 7.59869910E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 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 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 17 17 14 11 10 11 4 3 2 3 2 2 1 4 3 2 3 2 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 24 2 0 27 2 0 30 2 3 33 2 3 36 2 6 39 2 6 42 2 9 45 2 12 48 2 12 51 2 15 54 2 15 57 2 18 60 2 18 63 2 21 66 2 21 69 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 21 1 9 12 1 12 15 1 15 18 1 18 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 3 36 2 3 0 24 2 3 0 27 2 3 0 30 2 3 6 39 2 3 6 42 2 6 3 33 2 6 3 36 2 6 9 45 2 9 6 39 2 9 6 42 2 9 21 66 2 9 21 69 2 9 12 48 2 9 12 51 2 12 9 45 2 12 15 54 2 12 15 57 2 15 12 48 2 15 12 51 2 15 18 60 2 15 18 63 2 18 15 54 2 18 15 57 2 18 21 66 2 18 21 69 2 21 9 45 2 21 18 60 2 21 18 63 2 24 0 27 3 24 0 30 3 27 0 30 3 33 3 36 3 39 6 42 3 48 12 51 3 54 15 57 3 60 18 63 3 66 21 69 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 21 1 6 9 12 1 9 21 18 1 9 12 15 1 12 9 21 1 12 15 18 1 15 18 21 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 39 4 0 3 6 42 4 3 6 9 45 4 24 0 3 6 4 27 0 3 6 4 30 0 3 6 4 6 9 21 66 4 6 9 21 69 4 6 9 12 48 4 6 9 12 51 4 9 6 3 33 4 9 6 3 36 4 9 21 18 60 4 9 21 18 63 4 9 12 15 54 4 9 12 15 57 4 12 9 6 39 4 12 9 6 42 4 12 9 21 66 4 12 9 21 69 4 12 15 18 60 4 12 15 18 63 4 15 12 9 45 4 15 18 21 66 4 15 18 21 69 4 18 15 12 48 4 18 15 12 51 4 18 21 9 45 4 21 9 6 39 4 21 9 6 42 4 21 9 12 48 4 21 9 12 51 4 21 18 15 54 4 21 18 15 57 4 24 0 3 33 5 24 0 3 36 5 27 0 3 33 5 27 0 3 36 5 30 0 3 33 5 30 0 3 36 5 33 3 6 39 5 33 3 6 42 5 36 3 6 39 5 36 3 6 42 5 39 6 9 45 5 42 6 9 45 5 45 9 21 66 5 45 9 21 69 5 45 9 12 48 5 45 9 12 51 5 48 12 15 54 5 48 12 15 57 5 51 12 15 54 5 51 12 15 57 5 54 15 18 60 5 54 15 18 63 5 57 15 18 60 5 57 15 18 63 5 60 18 21 66 5 60 18 21 69 5 63 18 21 66 5 63 18 21 69 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 21 1 3 6 -9 21 2 3 6 -9 21 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 21 18 1 6 9 -21 18 2 6 9 -21 18 3 6 9 12 15 1 6 9 -12 15 2 6 9 -12 15 3 9 21 -18 15 1 9 21 -18 15 2 9 21 -18 15 3 9 12 -15 18 1 9 12 -15 18 2 9 12 -15 18 3 12 9 -21 18 1 12 9 -21 18 2 12 9 -21 18 3 12 15 -18 21 1 12 15 -18 21 2 12 15 -18 21 3 15 12 -9 21 1 15 12 -9 21 2 15 12 -9 21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 9 10 11 12 13 14 15 3 4 5 8 9 10 11 12 13 14 15 16 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 24 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 23 24 6 7 8 14 15 16 17 18 19 20 21 22 23 24 7 8 16 17 18 19 20 21 22 23 24 8 16 17 18 19 20 21 22 23 24 14 15 16 17 18 19 20 21 22 23 24 10 11 12 13 11 12 13 12 13 13 14 15 14 15 15 16 16 17 18 23 24 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 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 c3 c3 c3 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 %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 %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 %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 1.70000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-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 %FLAG IPOL %FORMAT(1I8) 0