%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:33:10 %FLAG TITLE %FORMAT(20a4) (2R)-2-chloro-2-(difluoromethox %FLAG POINTERS %FORMAT(10I8) 12 6 2 9 6 13 5 11 0 0 47 1 9 13 11 6 12 4 6 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 H1 C2 F1 F2 F3 O1 C3 F4 F5 Cl1 H2 %FLAG CHARGE %FORMAT(5E16.8) 3.62805993E+00 2.02085307E+00 1.18098726E+01 -3.92872788E+00 -3.92872788E+00 -3.92872788E+00 -7.89390036E+00 1.07784905E+01 -4.01801715E+00 -4.01801715E+00 -2.51649963E+00 1.99716408E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 1 6 9 9 9 8 6 9 9 17 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.60000000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 3.54500000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 3 3 3 4 1 3 3 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 7 6 4 3 2 5 4 2 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) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.26400000E+02 3.03100000E+02 3.01500000E+02 2.79000000E+02 3.63800000E+02 3.33400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.10000000E+00 1.53500000E+00 1.43900000E+00 1.78600000E+00 1.34400000E+00 1.09480000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.62200000E+01 6.23900000E+01 4.60200000E+01 5.08400000E+01 4.04400000E+01 6.77800000E+01 5.78500000E+01 7.12600000E+01 6.03800000E+01 7.06600000E+01 5.00900000E+01 5.10500000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90956555E+00 1.96262359E+00 1.94761375E+00 1.89507931E+00 1.86994656E+00 1.89228679E+00 1.92562259E+00 1.87029563E+00 1.94429762E+00 1.93050951E+00 1.95529320E+00 1.92003753E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 1.55555556E-01 1.00000000E-01 3.83000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 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 %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) 1.04308023E+06 4.68930885E+04 1.32801250E+03 4.68919175E+05 1.90525121E+04 2.06132451E+05 6.28541240E+05 2.44050579E+04 2.73550530E+05 3.61397723E+05 1.83982239E+06 8.47352633E+04 8.31554535E+05 1.11729277E+06 3.24095688E+06 3.20174196E+04 8.25459929E+02 1.27485885E+04 1.61818436E+04 5.81330762E+04 5.03116115E+02 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 8.81685417E+01 9.13231543E+00 3.91440521E+02 4.85638927E+01 2.24268406E+02 5.85549272E+02 7.10161395E+01 3.33805482E+02 4.95732238E+02 1.11939599E+03 1.47859240E+02 6.50308291E+02 9.73951183E+02 1.85348706E+03 7.28538325E+01 7.19992247E+00 3.97254128E+01 5.78270634E+01 1.22469524E+02 5.62100454E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 21 33 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 2 0 18 3 0 30 4 6 9 5 6 12 5 6 15 5 18 21 3 21 24 5 21 27 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 6 3 3 0 18 4 3 0 30 5 18 21 33 11 24 21 33 12 27 21 33 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 1 0 6 12 1 0 6 15 1 0 18 21 2 6 0 18 6 6 0 30 7 9 6 12 8 9 6 15 8 12 6 15 8 18 0 30 9 18 21 24 10 18 21 27 10 24 21 27 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 21 33 1 3 0 6 9 2 3 0 6 12 2 3 0 6 15 2 3 0 18 21 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 21 24 1 0 18 21 27 1 6 0 18 21 3 6 0 -18 21 4 18 0 6 9 2 30 0 6 9 2 18 0 6 12 2 30 0 6 12 2 18 0 6 15 2 30 0 6 15 2 30 0 18 21 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 3 4 5 6 7 8 11 4 5 6 7 8 11 5 6 7 11 6 7 11 7 11 8 9 10 11 12 9 10 11 12 10 12 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 h2 c3 f f f os c3 f f cl h3 %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 RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.00000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0