%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:35:04 %FLAG TITLE %FORMAT(20a4) 3,5-dimethylpyridine %FLAG POINTERS %FORMAT(10I8) 17 6 9 8 18 10 25 12 0 0 79 1 8 10 12 6 9 4 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -9.12937230E-01 -3.41485902E+00 -1.81311885E+00 -3.41485902E+00 7.06478571E+00 -1.20157846E+01 7.06478571E+00 -9.12937230E-01 8.50981410E-01 8.50981410E-01 8.50981410E-01 2.49463287E+00 3.80846070E-01 3.80846070E-01 8.50981410E-01 8.50981410E-01 8.50981410E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 7 6 6 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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 3 2 1 4 4 4 5 6 6 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 11 14 9 9 4 6 5 2 1 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.23500000E+02 3.37300000E+02 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.09200000E+00 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38400000E+01 4.69600000E+01 6.91600000E+01 4.82400000E+01 6.71800000E+01 4.84600000E+01 6.85900000E+01 5.18200000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10539158E+00 1.92248100E+00 2.14029818E+00 2.11342010E+00 2.09387240E+00 2.09457053E+00 2.02213934E+00 2.02353560E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 4.80000000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 9.95480466E+05 8.82619071E+05 9.44293233E+05 9.71708117E+04 8.61541883E+04 8.96776989E+04 7.51607703E+03 8.59947003E+04 7.62451550E+04 7.91627154E+04 6.55825601E+03 5.71629601E+03 7.18621074E+04 6.37148278E+04 6.58473870E+04 5.34045360E+03 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 7.36907417E+02 6.53361429E+02 8.01323529E+02 1.26919150E+02 1.12529845E+02 1.36131731E+02 2.17257828E+01 1.18043746E+02 1.04660679E+02 1.26451907E+02 2.00642027E+01 1.85196588E+01 1.07908863E+02 9.56748258E+01 1.15327881E+02 1.81057616E+01 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 6 33 4 12 36 6 18 39 6 21 42 2 21 45 2 21 48 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 18 3 3 6 3 6 9 3 9 12 3 9 21 1 12 15 5 15 18 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 24 2 3 0 27 2 3 0 30 2 3 18 39 4 3 6 33 6 9 6 33 6 9 12 36 4 9 21 42 2 9 21 45 2 9 21 48 2 15 12 36 8 15 18 39 8 24 0 27 9 24 0 30 9 27 0 30 9 42 21 45 9 42 21 48 9 45 21 48 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 1 0 3 6 1 3 18 15 3 3 6 9 5 6 3 18 5 6 9 12 5 6 9 21 1 9 12 15 3 12 9 21 1 12 15 18 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 18 39 1 0 3 6 33 1 24 0 3 6 3 27 0 3 6 3 30 0 3 6 3 6 3 18 39 1 6 9 12 36 1 6 9 21 42 3 6 9 21 45 3 6 9 21 48 3 12 9 6 33 1 12 9 21 42 3 12 9 21 45 3 12 9 21 48 3 12 15 18 39 2 24 0 3 18 3 27 0 3 18 3 30 0 3 18 3 18 3 6 33 1 18 15 12 36 2 21 9 6 33 1 21 9 12 36 1 3 9 -6 -33 4 9 36 -12 -15 4 3 39 -18 -15 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 15 1 0 3 6 9 1 3 18 15 12 2 3 6 -9 12 1 3 6 9 21 1 6 3 18 15 1 6 9 -12 15 1 9 6 3 18 1 9 12 -15 18 2 15 12 9 21 1 0 3 -18 -6 4 21 6 -9 -12 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 9 10 11 12 14 3 4 5 6 7 8 9 10 11 12 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5 6 7 8 12 13 15 16 17 6 7 8 12 13 14 15 16 17 7 8 13 14 9 10 11 12 13 14 12 13 15 16 17 10 11 11 0 0 0 0 16 17 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) c3 ca ca ca ca nb ca c3 hc hc hc ha h4 h4 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 %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 1.55000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.90000000E-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 %FLAG IPOL %FORMAT(1I8) 0