%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:03 %FLAG TITLE %FORMAT(20a4) 2_methoxyethanolJG@337 %FLAG POINTERS %FORMAT(10I8) 13 5 8 4 17 3 17 4 0 0 53 1 4 3 4 5 8 9 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 2.14658694E+00 2.02631976E+00 3.47681484E+00 -1.09333800E+01 -7.67523276E+00 6.06802590E-01 6.06802590E-01 6.06802590E-01 -4.73779800E-02 -4.73779800E-02 9.32981760E-01 9.32981760E-01 7.36727589E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 4 4 4 4 4 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 10 6 7 2 1 1 4 3 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.35900000E+02 3.03100000E+02 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 6.78000000E+01 4.64000000E+01 4.71000000E+01 6.77000000E+01 5.10000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.89228679E+00 1.92108473E+00 1.88774893E+00 1.90991462E+00 1.91776860E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 1.60000000E-01 1.17500000E+00 1.44000000E-01 1.55555556E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 SOLTY %FORMAT(5E16.8) 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 7.91544157E+05 5.81803229E+05 6.28541240E+05 4.58874091E+05 3.61397723E+05 6.78771368E+04 4.66922514E+04 3.63097246E+04 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 5.85549272E+02 5.89183300E+02 4.95732238E+02 1.06076943E+02 1.03606917E+02 8.66220817E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 3 24 2 3 27 2 6 30 2 6 33 2 9 36 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 6 3 3 9 4 6 12 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 6 30 3 3 6 33 3 3 9 36 4 6 3 24 3 6 3 27 3 9 3 24 6 9 3 27 6 12 0 15 7 12 0 18 7 12 0 21 7 12 6 30 7 12 6 33 7 15 0 18 8 15 0 21 8 18 0 21 8 24 3 27 8 30 6 33 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 6 1 3 6 12 2 6 3 9 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 6 30 3 0 12 6 33 3 6 3 9 36 4 6 3 -9 36 5 15 0 12 6 3 18 0 12 6 3 21 0 12 6 3 9 3 6 30 4 9 3 6 33 4 12 6 3 24 4 12 6 3 27 4 24 3 6 30 8 24 3 6 33 8 24 3 9 36 9 27 3 6 30 8 27 3 6 33 8 27 3 9 36 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 6 3 1 0 12 -6 3 2 9 3 6 12 6 9 3 -6 12 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 5 6 7 8 11 12 3 4 5 9 10 11 12 13 4 5 6 7 8 9 10 11 12 13 5 9 10 11 12 13 6 7 8 9 10 11 12 7 8 8 0 10 11 12 13 11 12 13 12 0 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 c3 oh os h1 h1 h1 h1 h1 h1 h1 ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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