%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:36:34 %FLAG TITLE %FORMAT(20a4) N,N-diethylethanamine %FLAG POINTERS %FORMAT(10I8) 22 4 15 6 33 6 39 12 0 0 108 1 6 6 12 4 7 3 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 N1 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 %FLAG CHARGE %FORMAT(5E16.8) -1.73840742E+00 2.93196807E+00 -1.31273449E+01 2.93196807E+00 -1.73840742E+00 2.93196807E+00 -1.73840742E+00 6.88802940E-01 6.88802940E-01 6.88802940E-01 5.57602380E-01 5.57602380E-01 5.57602380E-01 5.57602380E-01 6.88802940E-01 6.88802940E-01 6.88802940E-01 5.57602380E-01 5.57602380E-01 6.88802940E-01 6.88802940E-01 6.88802940E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 7 6 6 6 6 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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 1 1 1 1 3 3 3 4 4 4 4 3 3 3 4 4 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 14 19 12 6 10 5 4 3 2 1 1 4 3 2 1 1 4 3 2 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 3.20600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.47000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.61800000E+01 4.63600000E+01 4.63700000E+01 6.40100000E+01 4.93900000E+01 3.94300000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92649525E+00 1.92108473E+00 1.92073567E+00 1.93557097E+00 1.91846674E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E-01 3.00000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 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 %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 9.95480466E+05 9.44293233E+05 9.71708117E+04 8.96776989E+04 7.51607703E+03 6.78771368E+04 6.20665997E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.26919150E+02 1.36131731E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 4 3 33 4 9 36 4 9 39 4 12 42 2 12 45 2 12 48 2 15 51 4 15 54 4 18 57 2 18 60 2 18 63 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 3 6 9 3 6 15 3 9 12 1 15 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 3 33 2 3 0 21 3 3 0 24 3 3 0 27 3 6 3 30 5 6 3 33 5 6 9 36 5 6 9 39 5 6 15 51 5 6 15 54 5 9 12 42 3 9 12 45 3 9 12 48 3 12 9 36 2 12 9 39 2 15 18 57 3 15 18 60 3 15 18 63 3 18 15 51 2 18 15 54 2 21 0 24 6 21 0 27 6 24 0 27 6 30 3 33 7 36 9 39 7 42 12 45 6 42 12 48 6 45 12 48 6 51 15 54 7 57 18 60 6 57 18 63 6 60 18 63 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 4 3 6 15 4 6 9 12 1 6 15 18 1 9 6 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 9 36 2 3 6 9 39 2 3 6 15 51 2 3 6 15 54 2 21 0 3 6 3 24 0 3 6 3 27 0 3 6 3 6 9 12 42 3 6 9 12 45 3 6 9 12 48 3 6 15 18 57 3 6 15 18 60 3 6 15 18 63 3 9 6 3 30 2 9 6 3 33 2 9 6 15 51 2 9 6 15 54 2 15 6 3 30 2 15 6 3 33 2 15 6 9 36 2 15 6 9 39 2 21 0 3 30 3 21 0 3 33 3 24 0 3 30 3 24 0 3 33 3 27 0 3 30 3 27 0 3 33 3 36 9 12 42 3 36 9 12 45 3 36 9 12 48 3 39 9 12 42 3 39 9 12 45 3 39 9 12 48 3 51 15 18 57 3 51 15 18 60 3 51 15 18 63 3 54 15 18 57 3 54 15 18 60 3 54 15 18 63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 6 15 1 0 3 -6 15 2 3 6 9 12 1 3 6 -9 12 2 3 6 15 18 1 3 6 -15 18 2 9 6 15 18 1 9 6 -15 18 2 12 9 6 15 1 12 9 -6 15 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 8 9 10 11 12 3 4 5 6 7 8 9 10 11 12 13 14 18 19 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 6 7 11 12 13 14 15 16 17 18 19 6 13 14 15 16 17 7 11 12 13 14 18 19 20 21 22 18 19 20 21 22 9 10 11 12 10 11 12 11 12 12 0 14 15 16 17 15 16 17 16 17 17 0 19 20 21 22 20 21 22 21 22 22 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 n3 c3 c3 c3 c3 hc hc hc h1 h1 h1 h1 hc hc hc h1 h1 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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.55000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.90000000E-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 %FLAG IPOL %FORMAT(1I8) 0