%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:09 %FLAG TITLE %FORMAT(20a4) pentylbenzene %FLAG POINTERS %FORMAT(10I8) 27 4 16 11 36 12 58 18 0 0 140 1 11 12 18 5 8 9 4 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.67645160E+00 -1.45413954E+00 -1.42680609E+00 -1.36667250E+00 -6.52358340E-01 -1.39036149E+00 -2.32516548E+00 -2.34703224E+00 -2.41081029E+00 -2.34703224E+00 -2.32516548E+00 6.03158130E-01 6.03158130E-01 6.03158130E-01 7.08847470E-01 7.08847470E-01 6.99736320E-01 6.99736320E-01 7.81736670E-01 7.81736670E-01 8.43692490E-01 8.43692490E-01 2.37072123E+00 2.36525454E+00 2.37254346E+00 2.36525454E+00 2.37072123E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 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 1.20100000E+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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 12 13 13 10 7 7 5 6 4 3 2 3 2 3 2 3 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %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 3.23500000E+02 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.51300000E+00 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.32500000E+01 6.38400000E+01 4.69600000E+01 6.71800000E+01 4.84600000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.95634040E+00 2.10539158E+00 1.92248100E+00 2.09387240E+00 2.09457053E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 3.62500000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 1.20000000E+00 1.20000000E+00 1.20000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.71708117E+04 8.61541883E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 1.26919150E+02 1.12529845E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 0 36 2 0 39 2 3 42 2 3 45 2 6 48 2 6 51 2 9 54 2 9 57 2 12 60 2 12 63 2 18 66 5 21 69 5 24 72 5 27 75 5 30 78 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 3 15 30 4 15 18 4 18 21 4 21 24 4 24 27 4 27 30 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 42 2 0 3 45 2 3 0 33 2 3 0 36 2 3 0 39 2 3 6 48 2 3 6 51 2 6 3 42 2 6 3 45 2 6 9 54 2 6 9 57 2 9 6 48 2 9 6 51 2 9 12 60 2 9 12 63 2 12 9 54 2 12 9 57 2 15 12 60 5 15 12 63 5 15 30 78 7 15 18 66 7 18 21 69 7 21 18 66 7 21 24 72 7 24 21 69 7 24 27 75 7 27 24 72 7 27 30 78 7 30 27 75 7 33 0 36 8 33 0 39 8 36 0 39 8 42 3 45 8 48 6 51 8 54 9 57 8 60 12 63 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 3 12 15 30 4 12 15 18 4 15 30 27 6 15 18 21 6 18 15 30 6 18 21 24 6 21 24 27 6 24 27 30 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 48 4 0 3 6 51 4 3 6 9 54 4 3 6 9 57 4 33 0 3 6 4 36 0 3 6 4 39 0 3 6 4 6 9 12 60 4 6 9 12 63 4 9 6 3 42 4 9 6 3 45 4 12 9 6 48 4 12 9 6 51 4 12 15 30 78 7 12 15 18 66 7 15 12 9 54 5 15 12 9 57 5 15 30 27 75 7 15 18 21 69 7 18 15 12 60 6 18 15 12 63 6 18 15 30 78 7 18 21 24 72 7 21 24 27 75 7 24 21 18 66 7 24 27 30 78 7 27 24 21 69 7 30 15 12 60 6 30 15 12 63 6 30 15 18 66 7 30 27 24 72 7 33 0 3 42 8 33 0 3 45 8 36 0 3 42 8 36 0 3 45 8 39 0 3 42 8 39 0 3 45 8 42 3 6 48 8 42 3 6 51 8 45 3 6 48 8 45 3 6 51 8 48 6 9 54 8 48 6 9 57 8 51 6 9 54 8 51 6 9 57 8 54 9 12 60 8 54 9 12 63 8 57 9 12 60 8 57 9 12 63 8 66 18 21 69 7 69 21 24 72 7 72 24 27 75 7 75 27 30 78 7 15 21 -18 -66 9 18 24 -21 -69 9 21 27 -24 -72 9 24 30 -27 -75 9 15 27 -30 -78 9 %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 15 5 9 12 15 30 6 9 12 15 18 6 12 15 30 27 7 12 15 18 21 7 15 30 27 24 7 15 18 -21 24 7 18 15 30 27 7 18 21 -24 27 7 21 18 15 30 7 21 24 -27 30 7 18 30 -15 -12 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 12 13 14 15 16 17 18 3 4 5 12 13 14 15 16 17 18 19 20 4 5 6 12 13 14 15 16 17 18 19 20 21 22 5 6 7 11 15 16 17 18 19 20 21 22 6 7 8 10 11 17 18 19 20 21 22 23 27 7 8 9 10 11 19 20 21 22 23 24 26 27 8 9 10 11 21 22 23 24 25 27 9 10 11 23 24 25 26 10 11 23 24 25 26 27 11 24 25 26 27 21 22 23 25 26 27 13 14 15 16 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 0 24 25 26 27 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 ca ca ca ca ca ca hc hc hc hc hc hc hc hc hc hc hc ha ha ha ha ha %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 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 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 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 1.70000000E+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 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