%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:57 %FLAG TITLE %FORMAT(20a4) 4-methoxy-N,N-dimethyl-benzamid %FLAG POINTERS %FORMAT(10I8) 26 7 13 13 26 17 33 24 0 0 120 1 13 17 24 9 13 8 8 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 N1 C2 C3 O1 C4 C5 C6 C7 C8 C9 O2 C10 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) 1.50880644E+00 -8.77950414E+00 1.50880644E+00 1.23055192E+01 -1.08258684E+01 -2.99756835E+00 -1.21360518E+00 -3.35654766E+00 2.48552172E+00 -3.35654766E+00 -1.21360518E+00 -5.91313635E+00 2.03178645E+00 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 2.62583343E+00 2.68778925E+00 2.68778925E+00 2.62583343E+00 8.52803640E-01 8.52803640E-01 8.52803640E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 7 6 6 8 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 3 4 3 3 3 3 3 3 5 1 6 6 6 6 6 6 7 7 7 7 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 12 9 14 3 9 8 8 11 6 4 6 3 2 1 1 2 1 1 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.30600000E+02 3.35900000E+02 4.78200000E+02 6.48000000E+02 3.49700000E+02 4.78400000E+02 3.44300000E+02 3.72400000E+02 3.01500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.46000000E+00 1.09300000E+00 1.34500000E+00 1.21400000E+00 1.48700000E+00 1.38700000E+00 1.08700000E+00 1.37300000E+00 1.43900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.31300000E+01 6.39200000E+01 4.98200000E+01 7.58300000E+01 6.84700000E+01 6.46400000E+01 6.86700000E+01 6.71800000E+01 4.84600000E+01 6.97900000E+01 6.22700000E+01 5.08400000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.01690335E+00 2.11795796E+00 1.90799476E+00 2.12982620E+00 2.00957296E+00 2.09683946E+00 2.15443535E+00 2.09387240E+00 2.09457053E+00 2.08043336E+00 2.05896580E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 2.50000000E+00 1.00000000E+00 3.62500000E+00 9.00000000E-01 3.83333333E-01 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 0.00000000E+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 0.00000000E+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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.24822270E+05 8.82619071E+05 8.19971662E+05 6.47841731E+05 6.06829342E+05 5.74393458E+05 3.79876399E+05 6.28541240E+05 5.89818288E+05 5.57281136E+05 3.70622491E+05 3.61397723E+05 6.78771368E+04 6.20665997E+04 6.01816484E+04 3.69471530E+04 3.63097246E+04 3.25969625E+03 8.59947003E+04 7.91627154E+04 7.62451550E+04 4.77908183E+04 4.68711055E+04 4.33325458E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 5.99015525E+02 6.53361429E+02 5.31102864E+02 6.26720080E+02 6.77220874E+02 5.55666448E+02 5.64885984E+02 5.85549272E+02 6.33305958E+02 5.19163331E+02 5.29252520E+02 4.95732238E+02 1.06076943E+02 1.13252061E+02 9.40505980E+01 9.21192136E+01 8.66220817E+01 1.43076527E+01 1.18043746E+02 1.26451907E+02 1.04660679E+02 1.03580945E+02 9.73010751E+01 1.63092814E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 0 42 2 0 45 2 6 48 2 6 51 2 6 54 2 18 57 7 21 60 7 27 63 7 30 66 7 36 69 2 36 72 2 36 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 3 9 3 9 12 4 9 15 5 15 30 6 15 18 6 18 21 6 21 24 6 24 27 6 24 33 8 27 30 6 33 36 9 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 39 3 3 0 42 3 3 0 45 3 3 6 48 3 3 6 51 3 3 6 54 3 15 30 66 9 15 18 57 9 18 21 60 9 21 18 57 9 24 21 60 9 24 27 63 9 27 30 66 9 30 27 63 9 33 36 69 12 33 36 72 12 33 36 75 12 39 0 42 13 39 0 45 13 42 0 45 13 48 6 51 13 48 6 54 13 51 6 54 13 69 36 72 13 69 36 75 13 72 36 75 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 3 9 2 3 9 12 4 3 9 15 5 6 3 9 2 9 15 30 6 9 15 18 6 12 9 15 7 15 30 27 8 15 18 21 8 18 15 30 8 18 21 24 8 21 24 27 8 21 24 33 10 24 27 30 8 24 33 36 11 27 24 33 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 48 1 0 3 6 51 1 0 3 6 54 1 39 0 3 6 1 42 0 3 6 1 45 0 3 6 1 39 0 3 9 1 42 0 3 9 1 45 0 3 9 1 9 3 6 48 1 9 3 6 51 1 9 3 6 54 1 9 15 30 66 4 9 15 18 57 4 15 30 27 63 4 15 18 21 60 4 18 15 30 66 4 21 24 27 63 4 24 21 18 57 4 24 27 30 66 4 24 33 36 69 6 24 33 36 72 6 24 33 36 75 6 27 24 21 60 4 30 15 18 57 4 33 24 21 60 4 33 24 27 63 4 57 18 21 60 4 63 27 30 66 4 15 21 -18 -57 7 18 24 -21 -60 7 24 30 -27 -63 7 15 27 -30 -66 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 2 0 3 9 15 2 3 9 15 30 3 3 9 15 18 3 6 3 9 12 2 6 3 9 15 2 9 15 30 27 4 9 15 18 21 4 12 9 15 30 3 12 9 15 18 3 15 30 27 24 4 15 18 -21 24 4 18 15 30 27 4 18 21 -24 27 4 18 21 24 33 4 21 18 15 30 4 21 24 -27 30 4 21 24 33 36 5 27 24 33 36 5 30 27 24 33 4 9 0 -3 -6 7 15 3 -9 -12 8 9 18 -15 -30 7 21 27 -24 -33 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 14 15 16 17 18 19 3 4 5 6 7 11 14 15 16 17 18 19 4 5 6 14 15 16 17 18 19 5 6 7 8 10 11 14 15 16 17 18 19 20 23 6 7 11 7 8 9 10 11 20 21 22 23 8 9 10 11 12 20 21 23 9 10 11 12 13 20 21 22 10 11 12 13 20 21 22 23 24 25 26 11 12 13 21 22 23 12 20 22 23 13 21 22 24 25 26 24 25 26 15 16 16 0 18 19 19 0 21 0 23 0 25 26 26 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 n c3 c o ca ca ca ca ca ca os c3 h1 h1 h1 h1 h1 h1 ha ha ha ha h1 h1 h1 %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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0