%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:15 %FLAG TITLE %FORMAT(20a4) 333_trimethoxypropionitrile %FLAG POINTERS %FORMAT(10I8) 21 6 11 9 23 11 17 28 0 0 88 1 9 11 28 6 10 9 6 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 O1 O2 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 4.15832886E+00 2.40352137E+00 2.40352137E+00 2.40352137E+00 -7.56225450E-01 9.73981935E+00 -6.51265002E+00 -8.11803465E+00 -8.11803465E+00 -8.11803465E+00 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 7.85381130E-01 1.72018512E+00 1.72018512E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 8 8 7 15 2 7 6 5 2 1 1 2 1 1 2 1 1 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) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.68300000E+02 1.01450000E+03 3.01500000E+02 3.35900000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.47000000E+00 1.13800000E+00 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.42000000E+01 4.83000000E+01 6.21000000E+01 5.83000000E+01 6.78000000E+01 4.64000000E+01 5.08000000E+01 7.17000000E+01 3.92000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.94761375E+00 1.91549968E+00 1.97937875E+00 3.09918248E+00 1.89228679E+00 1.92073567E+00 1.89926811E+00 1.92405179E+00 1.91200902E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.00000000E-01 3.83000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 0.00000000E+00 3.83333333E-01 2.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 2.00225638E+06 1.44516921E+06 1.04308023E+06 1.37922058E+06 9.95480466E+05 9.44293233E+05 8.70832771E+05 6.28541240E+05 5.89818288E+05 3.61397723E+05 9.40425725E+04 6.78771368E+04 6.20665997E+04 3.63097246E+04 3.25969625E+03 1.34628441E+05 9.71708117E+04 8.96776989E+04 5.33379252E+04 4.98586848E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.29687909E+03 9.36048820E+02 6.75612247E+02 1.02097219E+03 7.36907417E+02 8.01323529E+02 8.11268160E+02 5.85549272E+02 6.33305958E+02 4.95732238E+02 1.46967729E+02 1.06076943E+02 1.13252061E+02 8.66220817E+01 1.43076527E+01 1.75844238E+02 1.26919150E+02 1.36131731E+02 1.04986921E+02 1.76949863E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 30 4 3 33 4 3 36 4 6 39 4 6 42 4 6 45 4 9 48 4 9 51 4 9 54 4 12 57 6 12 60 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 0 18 2 3 21 3 6 24 3 9 27 3 12 15 5 15 21 3 15 24 3 15 27 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 57 2 0 12 60 2 15 12 57 6 15 12 60 6 21 3 30 7 21 3 33 7 21 3 36 7 24 6 39 7 24 6 42 7 24 6 45 7 27 9 48 7 27 9 51 7 27 9 54 7 30 3 33 9 30 3 36 9 33 3 36 9 39 6 42 9 39 6 45 9 42 6 45 9 48 9 51 9 48 9 54 9 51 9 54 9 57 12 60 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 1 3 21 15 3 6 24 15 3 9 27 15 3 12 0 18 4 12 15 21 5 12 15 24 5 12 15 27 5 21 15 24 8 21 15 27 8 24 15 27 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 21 3 30 8 15 21 3 33 8 15 21 3 36 8 15 24 6 39 8 15 24 6 42 8 15 24 6 45 8 15 27 9 48 8 15 27 9 51 8 15 27 9 54 8 18 0 12 57 7 18 0 12 60 7 21 15 12 57 9 21 15 12 60 9 24 15 12 57 9 24 15 12 60 9 27 15 12 57 9 27 15 12 60 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 21 1 0 12 15 24 1 0 12 15 27 1 3 21 15 12 2 3 21 -15 12 3 3 21 15 24 4 3 21 -15 24 5 3 21 -15 24 6 3 21 15 27 4 3 21 -15 27 5 3 21 -15 27 6 6 24 15 12 2 6 24 -15 12 3 6 24 15 21 4 6 24 -15 21 5 6 24 -15 21 6 6 24 15 27 4 6 24 -15 27 5 6 24 -15 27 6 9 27 15 12 2 9 27 -15 12 3 9 27 15 21 4 9 27 -15 21 5 9 27 -15 21 6 9 27 15 24 4 9 27 -15 24 5 9 27 -15 24 6 18 0 12 15 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 5 6 7 8 9 10 20 21 5 6 8 9 10 11 12 13 5 6 8 9 10 14 15 16 5 6 8 9 10 17 18 19 6 7 8 9 10 20 21 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 20 21 9 10 11 12 13 20 21 10 14 15 16 20 21 17 18 19 20 21 12 13 13 0 15 16 16 0 18 19 19 0 21 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 c3 c3 c3 c3 c3 n1 os os os h1 h1 h1 h1 h1 h1 h1 h1 h1 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 %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 %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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+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 7.20000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01