%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:19 %FLAG TITLE %FORMAT(20a4) quinoline %FLAG POINTERS %FORMAT(10I8) 17 4 7 11 14 14 29 20 0 0 83 1 11 14 20 4 6 3 4 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 N1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -2.31423210E+00 -2.25774297E+00 -2.99210166E+00 7.15954167E+00 -2.69507817E+00 -2.03543091E+00 -1.45960623E+00 -4.55375277E+00 7.49118753E+00 -1.19738733E+01 2.44907712E+00 2.46729942E+00 2.74610061E+00 2.43632151E+00 2.51832186E+00 2.61672228E+00 3.99068370E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 6 6 6 7 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 1.40100000E+01 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 1 2 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 9 11 10 7 7 5 4 3 2 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) 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.71800000E+01 4.84600000E+01 6.91600000E+01 6.85900000E+01 4.82400000E+01 5.18200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.14029818E+00 2.02213934E+00 2.11342010E+00 2.02353560E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 4.80000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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) 8.19971662E+05 8.82619071E+05 9.44293233E+05 7.62451550E+04 7.91627154E+04 5.71629601E+03 6.37148278E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 6.53361429E+02 8.01323529E+02 1.04660679E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.15327881E+02 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 30 2 3 33 2 6 36 2 15 39 2 18 42 2 21 45 2 24 48 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 0 3 1 3 6 1 6 9 1 9 27 3 9 12 1 12 15 1 12 18 1 18 21 1 21 24 1 24 27 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 39 2 0 3 33 2 3 0 30 2 3 6 36 2 6 3 33 2 9 6 36 2 12 15 39 2 12 18 42 2 15 0 30 2 18 21 45 2 21 18 42 2 21 24 48 5 24 21 45 2 27 24 48 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 1 0 3 6 1 3 0 15 1 3 6 9 1 6 9 27 3 6 9 12 1 9 27 24 4 9 12 15 1 9 12 18 1 12 9 27 3 12 18 21 1 15 12 18 1 18 21 24 1 21 24 27 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 1 3 0 15 39 1 30 0 3 6 1 9 6 3 33 1 9 27 24 48 2 9 12 15 39 1 9 12 18 42 1 12 9 6 36 1 30 0 15 12 1 12 18 21 45 1 15 0 3 33 1 15 12 18 42 1 18 12 15 39 1 18 21 24 48 1 24 21 18 42 1 27 9 6 36 1 27 24 21 45 1 30 0 15 39 1 30 0 3 33 1 33 3 6 36 1 42 18 21 45 1 45 21 24 48 1 30 0 -15 -3 3 0 6 -3 -33 3 3 9 -6 -36 3 0 12 -15 -39 3 12 21 -18 -42 3 18 24 -21 -45 3 21 48 -24 -27 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 12 9 1 0 15 12 18 1 0 3 -6 9 1 3 0 15 12 1 3 6 9 27 1 3 6 -9 12 1 15 0 3 6 1 6 9 27 24 2 6 9 -12 15 1 6 9 12 18 1 9 27 24 21 2 9 12 -18 21 1 12 9 27 24 2 12 18 -21 24 1 15 12 9 27 1 15 12 18 21 1 18 12 9 27 1 18 21 -24 27 1 6 12 -9 -27 3 9 15 -12 -18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 11 12 13 14 3 4 5 6 10 11 12 13 14 4 5 6 7 9 10 11 12 13 5 6 7 8 9 10 12 13 14 15 17 6 7 8 9 10 11 13 14 15 16 7 8 10 11 12 14 15 8 9 10 14 15 16 17 9 10 15 16 17 10 15 16 17 13 16 17 12 14 13 0 0 16 17 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca ca ca ca nb ha ha ha ha ha ha h4 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 7.90000000E-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