%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:45 %FLAG TITLE %FORMAT(20a4) methyl_cyanoacetate %FLAG POINTERS %FORMAT(10I8) 12 8 5 6 11 6 11 7 0 0 44 1 6 6 7 8 11 7 8 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 O1 O2 H1 H2 H3 H4 H5 %FLAG CHARGE %FORMAT(5E16.8) 3.91050558E+00 1.14855157E+01 2.35249893E+00 -1.29196107E+00 -6.06984813E+00 -9.33710652E+00 -8.03238984E+00 9.96759810E-01 9.96759810E-01 9.96759810E-01 1.99716408E+00 1.99716408E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 4 5 6 7 7 7 8 8 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 10 6 5 2 3 5 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.68300000E+02 1.01450000E+03 3.28300000E+02 6.48000000E+02 4.11300000E+02 3.01500000E+02 3.35900000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.13800000E+00 1.50800000E+00 1.21400000E+00 1.34300000E+00 1.43900000E+00 1.09300000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.48750000E+01 4.83000000E+01 4.72000000E+01 6.36000000E+01 5.83000000E+01 6.80000000E+01 6.93000000E+01 7.62000000E+01 5.08000000E+01 3.92000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93687997E+00 1.91549968E+00 1.91427794E+00 2.00957296E+00 3.09918248E+00 2.14867576E+00 1.95407147E+00 2.13680752E+00 1.89926811E+00 1.91200902E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 3.83333333E-01 2.70000000E+00 1.40000000E+00 8.00000000E-01 8.00000000E-02 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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) 2.00225638E+06 1.28132490E+06 8.19971662E+05 1.44516921E+06 9.24822270E+05 1.04308023E+06 1.37922058E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 8.97573261E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 8.70832771E+05 5.57281136E+05 6.28541240E+05 5.89818288E+05 3.70622491E+05 3.61397723E+05 9.40425725E+04 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 3.63097246E+04 3.25969625E+03 1.34628441E+05 8.61541883E+04 9.71708117E+04 8.96776989E+04 5.44261042E+04 5.33379252E+04 4.98586848E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.29687909E+03 8.29925416E+02 5.31102864E+02 9.36048820E+02 5.99015525E+02 6.75612247E+02 1.02097219E+03 6.53361429E+02 7.36907417E+02 8.01323529E+02 8.68309587E+02 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 8.11268160E+02 5.19163331E+02 5.85549272E+02 6.33305958E+02 5.29252520E+02 4.95732238E+02 1.46967729E+02 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 8.66220817E+01 1.43076527E+01 1.75844238E+02 1.12529845E+02 1.26919150E+02 1.36131731E+02 1.11805549E+02 1.04986921E+02 1.76949863E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 21 7 6 24 7 6 27 7 9 30 8 9 33 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 12 2 3 9 3 3 15 4 3 18 5 6 18 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 30 2 0 9 33 2 3 9 30 3 3 9 33 3 18 6 21 9 18 6 24 9 18 6 27 9 21 6 24 10 21 6 27 10 24 6 27 10 30 9 33 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 3 18 6 4 9 0 12 5 9 3 15 6 9 3 18 7 15 3 18 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 18 6 21 2 3 18 6 24 2 3 18 6 27 2 12 0 9 30 1 12 0 9 33 1 15 3 9 30 5 15 3 -9 30 6 15 3 9 33 5 15 3 -9 33 6 18 3 9 30 1 18 3 9 33 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 15 1 0 9 3 18 1 12 0 9 3 1 6 18 3 9 3 6 18 3 15 4 6 18 -3 15 3 9 18 -3 -15 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 5 6 7 11 12 3 4 5 6 7 8 9 10 11 12 4 6 7 8 9 10 5 6 7 11 12 11 12 7 11 12 8 9 10 11 12 9 10 10 0 12 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c1 c c3 c3 n1 o os h1 h1 h1 hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+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 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01