%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:38:10 %FLAG TITLE %FORMAT(20a4) 2-chloro-1,1,1-trimethoxy-ethan %FLAG POINTERS %FORMAT(10I8) 20 4 11 8 23 10 21 27 0 0 83 1 8 10 27 4 8 9 4 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 O1 C2 C3 Cl1 O2 C4 O3 C5 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 2.37436569E+00 -8.01234531E+00 9.50292945E+00 1.23911640E-01 -2.63130012E+00 -8.01234531E+00 2.37436569E+00 -8.01234531E+00 2.37436569E+00 7.74447750E-01 7.74447750E-01 7.74447750E-01 1.47236184E+00 1.47236184E+00 7.74447750E-01 7.74447750E-01 7.74447750E-01 7.74447750E-01 7.74447750E-01 7.74447750E-01 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 8 6 6 17 8 6 8 6 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 3.54500000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 2 1 2 1 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 12 17 7 4 8 4 6 3 2 1 1 1 1 2 1 1 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) 3.01500000E+02 3.35900000E+02 3.03100000E+02 2.79000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 1.78600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.23900000E+01 5.08400000E+01 6.77800000E+01 7.17200000E+01 5.78500000E+01 4.63600000E+01 4.06600000E+01 3.91800000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.96262359E+00 1.89926811E+00 1.89228679E+00 1.92405179E+00 1.92562259E+00 1.92108473E+00 1.84882807E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 1.55555556E-01 2.50000000E-01 0.00000000E+00 3.83333333E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 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 6.28541240E+05 3.61397723E+05 1.83982239E+06 1.11729277E+06 3.24095688E+06 6.78771368E+04 3.63097246E+04 1.22102013E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.11939599E+03 9.73951183E+02 1.85348706E+03 1.06076943E+02 8.66220817E+01 1.77491593E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 9 36 2 9 39 2 18 42 2 18 45 2 18 48 2 24 51 2 24 54 2 24 57 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 3 6 15 1 6 21 1 9 12 4 15 18 1 21 24 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 27 2 3 0 30 2 3 0 33 2 6 9 36 6 6 9 39 6 12 9 36 7 12 9 39 7 15 18 42 2 15 18 45 2 15 18 48 2 21 24 51 2 21 24 54 2 21 24 57 2 27 0 30 8 27 0 33 8 30 0 33 8 36 9 39 8 42 18 45 8 42 18 48 8 45 18 48 8 51 24 54 8 51 24 57 8 54 24 57 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 3 6 15 4 3 6 21 4 6 9 12 5 6 15 18 1 6 21 24 1 9 6 15 3 9 6 21 3 15 6 21 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 6 9 36 7 3 6 -9 36 8 3 6 9 39 7 3 6 -9 39 8 27 0 3 6 9 30 0 3 6 9 33 0 3 6 9 6 15 18 42 9 6 15 18 45 9 6 15 18 48 9 6 21 24 51 9 6 21 24 54 9 6 21 24 57 9 15 6 9 36 7 15 6 -9 36 8 15 6 9 39 7 15 6 -9 39 8 21 6 9 36 7 21 6 -9 36 8 21 6 9 39 7 21 6 -9 39 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 6 15 3 0 3 -6 15 4 0 3 -6 15 5 0 3 6 21 3 0 3 -6 21 4 0 3 -6 21 5 3 6 9 12 6 3 6 15 18 3 3 6 -15 18 4 3 6 -15 18 5 3 6 21 24 3 3 6 -21 24 4 3 6 -21 24 5 9 6 15 18 1 9 6 -15 18 2 9 6 21 24 1 9 6 -21 24 2 12 9 6 15 6 12 9 6 21 6 15 6 21 24 3 15 6 -21 24 4 15 6 -21 24 5 18 15 6 21 3 18 15 -6 21 4 18 15 -6 21 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 8 10 11 12 3 4 5 6 7 8 9 10 11 12 13 14 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 6 7 8 9 13 14 6 8 13 14 7 8 9 13 14 15 16 17 8 15 16 17 9 13 14 18 19 20 18 19 20 11 12 12 0 14 0 16 17 17 0 19 20 20 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 os c3 c3 cl os c3 os c3 h1 h1 h1 h1 h1 h1 h1 h1 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 %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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.50000000E-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 %FLAG IPOL %FORMAT(1I8) 0