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1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 3 4 5 3 6 7 8 9 8 10 8 7 11 11 7 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 7 11 11 7 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 11 11 7 8 14 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 11 11 7 8 14 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 7 11 11 7 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 12 7 11 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 12 7 11 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 4 2 1 2 1 1 2 3 4 4 3 4 5 3 6 7 8 9 8 10 8 7 11 11 7 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 7 11 11 7 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 11 11 7 8 14 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 7 11 11 7 8 14 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 7 11 11 7 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 12 7 11 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 10 8 12 7 11 8 12 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 4 2 1 5 13 12 12 5 3 4 4 3 4 5 3 6 7 8 14 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 4 2 1 2 1 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 7 5 5 3 2 1 1 1 5 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 9 4 7 3 6 4 2 1 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 13 9 4 6 3 5 3 3 2 2 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 10 5 5 3 2 1 5 7 3 2 7 10 5 4 12 6 11 15 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 7 5 5 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) RC5 RC RA RA RC RG RU RU RG RG3 RC5 RC RA RA RC RG RU RU RG RG3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 30 61 94 127 158 192 222 252 286 321 350 381 414 447 478 512 542 572 606 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.10000000E+02 3.20000000E+02 5.70000000E+02 4.57000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 3.67000000E+02 4.27000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 3.40000000E+02 3.37000000E+02 5.25000000E+02 4.61000000E+02 3.67000000E+02 5.02000000E+02 4.69000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 4.34000000E+02 4.27000000E+02 4.18000000E+02 4.47000000E+02 4.10000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.52600000E+00 1.41000000E+00 1.22900000E+00 1.35800000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.08000000E+00 1.43300000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.09000000E+00 1.47500000E+00 1.48000000E+00 1.35400000E+00 1.08000000E+00 1.32400000E+00 1.40400000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.01000000E+00 1.38100000E+00 1.38800000E+00 1.41900000E+00 1.44400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+02 4.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 8.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 3.50000000E+01 1.40000000E+02 3.50000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 6.30000000E+01 3.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.13802925E+00 2.09439600E+00 2.08217869E+00 2.09439600E+00 2.10312265E+00 2.15199189E+00 2.09614133E+00 2.12057595E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00 2.04203610E+00 1.91113635E+00 2.07868803E+00 2.11533996E+00 2.06996138E+00 2.11010397E+00 1.91113635E+00 1.91113635E+00 2.11533996E+00 2.05250808E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.09265067E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.22878641E+00 2.31081692E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00 2.15199189E+00 2.10486798E+00 2.08043336E+00 2.03854544E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.26892900E+00 2.20609712E+00 2.08916001E+00 2.18689849E+00 1.99142153E+00 2.10661331E+00 2.01411082E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 2.50000000E-01 1.00000000E+00 1.44000000E-01 1.55555556E-01 1.66666667E-01 3.83333333E-01 0.00000000E+00 2.40000000E+00 4.80000000E+00 4.00000000E+00 2.55000000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 1.00000000E-01 3.83000000E-01 2.50000000E+00 5.00000000E-01 6.80000000E+00 3.50000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 1.50000000E+00 3.00000000E+00 1.35000000E+00 2.17500000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+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 2.00000000E+00 3.00000000E+00 1.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %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 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 0.00000000E+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 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) 0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05 1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03 0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04 1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04 5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05 9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05 8.19971662E+05 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03 3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.76169105E+03 0.00000000E+00 6.00750218E+04 8.59947003E+04 4.33325458E+03 4.68711055E+04 2.82099197E+03 7.91627154E+04 7.62451550E+04 4.64559155E+03 5.71629601E+03 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 6.63368273E+01 8.90987508E+01 1.39982777E-01 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.93690817E+04 4.77908183E+04 1.02595236E+03 3.79876399E+05 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.90880272E+05 2.26202022E+05 8.41065839E+03 1.64263766E+06 6.02589390E+06 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 3.03448006E+03 3.76169105E+03 4.90239937E+01 3.23283631E+04 1.60682053E+05 2.43828624E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 6.99746810E+02 0.00000000E+00 6.93079947E+02 6.75612247E+02 0.00000000E+00 1.03606917E+02 1.06076943E+02 1.43076527E+01 0.00000000E+00 5.89183300E+02 5.85549272E+02 8.66220817E+01 4.95732238E+02 0.00000000E+00 8.51470647E+01 8.81685417E+01 1.14788417E+01 7.10161395E+01 9.13231543E+00 0.00000000E+00 7.50714425E+02 7.36907417E+02 1.13252061E+02 6.33305958E+02 9.36708259E+01 8.01323529E+02 0.00000000E+00 6.14502845E+02 5.99015525E+02 9.40505980E+01 5.19163331E+02 7.81725398E+01 6.53361429E+02 5.31102864E+02 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01 8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.50233639E+01 0.00000000E+00 1.16187983E+02 1.18043746E+02 1.63092814E+01 9.73010751E+01 1.31591746E+01 1.26451907E+02 1.04660679E+02 1.66953734E+01 1.85196588E+01 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 2.01792524E+00 2.33864085E+00 9.37598976E-02 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 9.40124296E+01 1.03580945E+02 1.53505284E+01 5.64885984E+02 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 2.04498832E+02 2.22617115E+02 4.34187588E+01 1.16041466E+03 2.19561270E+03 0.00000000E+00 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.34932874E+01 1.50233639E+01 1.73473071E+00 8.51921330E+01 1.87626421E+02 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 78 81 2 72 75 3 66 69 3 48 51 9 48 54 9 39 42 12 33 36 14 24 27 18 15 18 3 6 9 3 6 12 3 0 3 2 171 174 2 165 168 3 159 162 3 141 144 9 141 147 9 132 135 12 126 129 14 117 120 18 108 111 3 99 102 3 99 105 3 270 273 2 264 267 3 258 261 3 246 249 22 234 237 9 234 240 9 219 222 27 210 213 18 201 204 3 192 195 3 192 198 3 369 372 2 363 366 3 357 360 3 345 348 22 333 336 9 333 339 9 318 321 27 309 312 18 300 303 3 291 294 3 291 297 3 462 465 2 456 459 3 450 453 3 432 435 9 432 438 9 423 426 12 417 420 14 408 411 18 399 402 3 390 393 3 390 396 3 564 567 2 558 561 3 552 555 3 537 540 9 537 543 9 528 531 31 510 513 27 501 504 18 492 495 3 483 486 3 483 489 3 654 657 2 648 651 3 642 645 3 630 633 31 618 621 12 612 615 14 603 606 18 594 597 3 585 588 3 585 591 3 744 747 2 738 741 3 732 735 3 720 723 31 708 711 12 702 705 14 693 696 18 684 687 3 675 678 3 675 681 3 846 849 2 840 843 3 834 837 3 819 822 9 819 825 9 810 813 31 792 795 27 783 786 18 774 777 3 765 768 3 765 771 3 954 957 2 948 951 2 942 945 3 936 939 3 921 924 9 921 927 9 912 915 31 894 897 27 885 888 18 876 879 3 867 870 3 867 873 3 1038 1041 2 1032 1035 3 1026 1029 3 1008 1011 9 1008 1014 9 999 1002 12 993 996 14 984 987 18 975 978 3 966 969 3 966 972 3 960 963 2 1131 1134 2 1125 1128 3 1119 1122 3 1101 1104 9 1101 1107 9 1092 1095 12 1086 1089 14 1077 1080 18 1068 1071 3 1059 1062 3 1059 1065 3 1230 1233 2 1224 1227 3 1218 1221 3 1206 1209 22 1194 1197 9 1194 1200 9 1179 1182 27 1170 1173 18 1161 1164 3 1152 1155 3 1152 1158 3 1329 1332 2 1323 1326 3 1317 1320 3 1305 1308 22 1293 1296 9 1293 1299 9 1278 1281 27 1269 1272 18 1260 1263 3 1251 1254 3 1251 1257 3 1422 1425 2 1416 1419 3 1410 1413 3 1392 1395 9 1392 1398 9 1383 1386 12 1377 1380 14 1368 1371 18 1359 1362 3 1350 1353 3 1350 1356 3 1524 1527 2 1518 1521 3 1512 1515 3 1497 1500 9 1497 1503 9 1488 1491 31 1470 1473 27 1461 1464 18 1452 1455 3 1443 1446 3 1443 1449 3 1614 1617 2 1608 1611 3 1602 1605 3 1590 1593 31 1578 1581 12 1572 1575 14 1563 1566 18 1554 1557 3 1545 1548 3 1545 1551 3 1704 1707 2 1698 1701 3 1692 1695 3 1680 1683 31 1668 1671 12 1662 1665 14 1653 1656 18 1644 1647 3 1635 1638 3 1635 1641 3 1806 1809 2 1800 1803 3 1794 1797 3 1779 1782 9 1779 1785 9 1770 1773 31 1752 1755 27 1743 1746 18 1734 1737 3 1725 1728 3 1725 1731 3 1914 1917 2 1908 1911 2 1902 1905 3 1896 1899 3 1881 1884 9 1881 1887 9 1872 1875 31 1854 1857 27 1845 1848 18 1836 1839 3 1827 1830 3 1827 1833 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 84 87 1 72 78 4 66 72 5 66 84 6 60 63 7 57 60 8 45 48 10 45 57 11 39 45 13 33 39 15 30 33 16 30 60 17 24 30 19 24 72 5 21 24 6 15 21 6 15 66 5 6 15 5 3 6 4 177 180 1 165 171 4 159 165 5 159 177 6 153 156 7 150 153 8 138 141 10 138 150 11 132 138 13 126 132 15 123 126 16 123 153 17 117 123 19 117 165 5 114 117 6 108 114 6 108 159 5 99 108 5 96 99 6 87 90 20 87 93 20 87 96 1 276 279 1 264 270 4 258 264 5 258 276 6 252 255 21 246 252 23 243 246 23 231 234 10 231 243 11 228 231 24 228 255 25 225 228 26 219 225 28 216 219 29 216 255 30 210 216 19 210 264 5 207 210 6 201 207 6 201 258 5 192 201 5 189 192 6 180 183 20 180 186 20 180 189 1 375 378 1 363 369 4 357 363 5 357 375 6 351 354 21 345 351 23 342 345 23 330 333 10 330 342 11 327 330 24 327 354 25 324 327 26 318 324 28 315 318 29 315 354 30 309 315 19 309 363 5 306 309 6 300 306 6 300 357 5 291 300 5 288 291 6 279 282 20 279 285 20 279 288 1 468 471 1 456 462 4 450 456 5 450 468 6 444 447 7 441 444 8 429 432 10 429 441 11 423 429 13 417 423 15 414 417 16 414 444 17 408 414 19 408 456 5 405 408 6 399 405 6 399 450 5 390 399 5 387 390 6 378 381 20 378 384 20 378 387 1 570 573 1 558 564 4 552 558 5 552 570 6 546 549 21 534 537 10 534 546 11 528 534 32 522 525 7 522 528 33 519 522 34 519 549 25 516 519 26 510 516 28 507 510 29 507 549 30 501 507 19 501 558 5 498 501 6 492 498 6 492 552 5 483 492 5 480 483 6 471 474 20 471 477 20 471 480 1 660 663 1 648 654 4 642 648 5 642 660 6 636 639 7 630 636 33 624 627 7 624 630 33 618 624 35 612 618 15 609 612 16 609 636 17 603 609 19 603 648 5 600 603 6 594 600 6 594 642 5 585 594 5 582 585 6 573 576 20 573 579 20 573 582 1 750 753 1 738 744 4 732 738 5 732 750 6 726 729 7 720 726 33 714 717 7 714 720 33 708 714 35 702 708 15 699 702 16 699 726 17 693 699 19 693 738 5 690 693 6 684 690 6 684 732 5 675 684 5 672 675 6 663 666 20 663 669 20 663 672 1 852 855 1 840 846 4 834 840 5 834 852 6 828 831 21 816 819 10 816 828 11 810 816 32 804 807 7 804 810 33 801 804 34 801 831 25 798 801 26 792 798 28 789 792 29 789 831 30 783 789 19 783 840 5 780 783 6 774 780 6 774 834 5 765 774 5 762 765 6 753 756 20 753 759 20 753 762 1 942 948 4 936 942 5 936 954 4 930 933 21 918 921 10 918 930 11 912 918 32 906 909 7 906 912 33 903 906 34 903 933 25 900 903 26 894 900 28 891 894 29 891 933 30 885 891 19 885 942 5 882 885 6 876 882 6 876 936 5 867 876 5 864 867 6 855 858 20 855 861 20 855 864 1 1044 1047 1 1032 1038 4 1026 1032 5 1026 1044 6 1020 1023 7 1017 1020 8 1005 1008 10 1005 1017 11 999 1005 13 993 999 15 990 993 16 990 1020 17 984 990 19 984 1032 5 981 984 6 975 981 6 975 1026 5 966 975 5 963 966 4 1137 1140 1 1125 1131 4 1119 1125 5 1119 1137 6 1113 1116 7 1110 1113 8 1098 1101 10 1098 1110 11 1092 1098 13 1086 1092 15 1083 1086 16 1083 1113 17 1077 1083 19 1077 1125 5 1074 1077 6 1068 1074 6 1068 1119 5 1059 1068 5 1056 1059 6 1047 1050 20 1047 1053 20 1047 1056 1 1236 1239 1 1224 1230 4 1218 1224 5 1218 1236 6 1212 1215 21 1206 1212 23 1203 1206 23 1191 1194 10 1191 1203 11 1188 1191 24 1188 1215 25 1185 1188 26 1179 1185 28 1176 1179 29 1176 1215 30 1170 1176 19 1170 1224 5 1167 1170 6 1161 1167 6 1161 1218 5 1152 1161 5 1149 1152 6 1140 1143 20 1140 1146 20 1140 1149 1 1335 1338 1 1323 1329 4 1317 1323 5 1317 1335 6 1311 1314 21 1305 1311 23 1302 1305 23 1290 1293 10 1290 1302 11 1287 1290 24 1287 1314 25 1284 1287 26 1278 1284 28 1275 1278 29 1275 1314 30 1269 1275 19 1269 1323 5 1266 1269 6 1260 1266 6 1260 1317 5 1251 1260 5 1248 1251 6 1239 1242 20 1239 1245 20 1239 1248 1 1428 1431 1 1416 1422 4 1410 1416 5 1410 1428 6 1404 1407 7 1401 1404 8 1389 1392 10 1389 1401 11 1383 1389 13 1377 1383 15 1374 1377 16 1374 1404 17 1368 1374 19 1368 1416 5 1365 1368 6 1359 1365 6 1359 1410 5 1350 1359 5 1347 1350 6 1338 1341 20 1338 1344 20 1338 1347 1 1530 1533 1 1518 1524 4 1512 1518 5 1512 1530 6 1506 1509 21 1494 1497 10 1494 1506 11 1488 1494 32 1482 1485 7 1482 1488 33 1479 1482 34 1479 1509 25 1476 1479 26 1470 1476 28 1467 1470 29 1467 1509 30 1461 1467 19 1461 1518 5 1458 1461 6 1452 1458 6 1452 1512 5 1443 1452 5 1440 1443 6 1431 1434 20 1431 1437 20 1431 1440 1 1620 1623 1 1608 1614 4 1602 1608 5 1602 1620 6 1596 1599 7 1590 1596 33 1584 1587 7 1584 1590 33 1578 1584 35 1572 1578 15 1569 1572 16 1569 1596 17 1563 1569 19 1563 1608 5 1560 1563 6 1554 1560 6 1554 1602 5 1545 1554 5 1542 1545 6 1533 1536 20 1533 1539 20 1533 1542 1 1710 1713 1 1698 1704 4 1692 1698 5 1692 1710 6 1686 1689 7 1680 1686 33 1674 1677 7 1674 1680 33 1668 1674 35 1662 1668 15 1659 1662 16 1659 1686 17 1653 1659 19 1653 1698 5 1650 1653 6 1644 1650 6 1644 1692 5 1635 1644 5 1632 1635 6 1623 1626 20 1623 1629 20 1623 1632 1 1812 1815 1 1800 1806 4 1794 1800 5 1794 1812 6 1788 1791 21 1776 1779 10 1776 1788 11 1770 1776 32 1764 1767 7 1764 1770 33 1761 1764 34 1761 1791 25 1758 1761 26 1752 1758 28 1749 1752 29 1749 1791 30 1743 1749 19 1743 1800 5 1740 1743 6 1734 1740 6 1734 1794 5 1725 1734 5 1722 1725 6 1713 1716 20 1713 1719 20 1713 1722 1 1902 1908 4 1896 1902 5 1896 1914 4 1890 1893 21 1878 1881 10 1878 1890 11 1872 1878 32 1866 1869 7 1866 1872 33 1863 1866 34 1863 1893 25 1860 1863 26 1854 1860 28 1851 1854 29 1851 1893 30 1845 1851 19 1845 1902 5 1842 1845 6 1836 1842 6 1836 1896 5 1827 1836 5 1824 1827 6 1815 1818 20 1815 1821 20 1815 1824 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 75 72 78 3 72 78 81 5 69 66 72 6 69 66 84 7 66 72 75 6 51 48 54 11 45 48 51 13 45 48 54 13 42 39 45 15 36 33 39 18 33 39 42 20 30 33 36 23 27 24 30 27 27 24 72 28 24 72 75 6 21 24 27 32 18 15 21 7 18 15 66 6 15 66 69 6 12 6 15 6 9 6 12 35 9 6 15 6 6 15 18 6 3 6 9 3 3 6 12 3 0 3 6 5 168 165 171 3 165 171 174 5 162 159 165 6 162 159 177 7 159 165 168 6 144 141 147 11 138 141 144 13 138 141 147 13 135 132 138 15 129 126 132 18 126 132 135 20 123 126 129 23 120 117 123 27 120 117 165 28 117 165 168 6 114 117 120 32 111 108 114 7 111 108 159 6 108 159 162 6 105 99 108 6 102 99 105 35 102 99 108 6 99 108 111 6 96 99 102 7 96 99 105 7 267 264 270 3 264 270 273 5 261 258 264 6 261 258 276 7 258 264 267 6 249 246 252 37 243 246 249 37 237 234 240 11 231 234 237 13 231 234 240 13 222 219 225 47 216 219 222 50 213 210 216 27 213 210 264 28 210 264 267 6 207 210 213 32 204 201 207 7 204 201 258 6 201 258 261 6 198 192 201 6 195 192 198 35 195 192 201 6 192 201 204 6 189 192 195 7 189 192 198 7 366 363 369 3 363 369 372 5 360 357 363 6 360 357 375 7 357 363 366 6 348 345 351 37 342 345 348 37 336 333 339 11 330 333 336 13 330 333 339 13 321 318 324 47 315 318 321 50 312 309 315 27 312 309 363 28 309 363 366 6 306 309 312 32 303 300 306 7 303 300 357 6 300 357 360 6 297 291 300 6 294 291 297 35 294 291 300 6 291 300 303 6 288 291 294 7 288 291 297 7 459 456 462 3 456 462 465 5 453 450 456 6 453 450 468 7 450 456 459 6 435 432 438 11 429 432 435 13 429 432 438 13 426 423 429 15 420 417 423 18 417 423 426 20 414 417 420 23 411 408 414 27 411 408 456 28 408 456 459 6 405 408 411 32 402 399 405 7 402 399 450 6 399 450 453 6 396 390 399 6 393 390 396 35 393 390 399 6 390 399 402 6 387 390 393 7 387 390 396 7 561 558 564 3 558 564 567 5 555 552 558 6 555 552 570 7 552 558 561 6 540 537 543 11 534 537 540 13 534 537 543 13 531 528 534 57 522 528 531 62 513 510 516 47 507 510 513 50 504 501 507 27 504 501 558 28 501 558 561 6 498 501 504 32 495 492 498 7 495 492 552 6 492 552 555 6 489 483 492 6 486 483 489 35 486 483 492 6 483 492 495 6 480 483 486 7 480 483 489 7 651 648 654 3 648 654 657 5 645 642 648 6 645 642 660 7 642 648 651 6 633 630 636 62 624 630 633 62 621 618 624 68 615 612 618 18 612 618 621 20 609 612 615 23 606 603 609 27 606 603 648 28 603 648 651 6 600 603 606 32 597 594 600 7 597 594 642 6 594 642 645 6 591 585 594 6 588 585 591 35 588 585 594 6 585 594 597 6 582 585 588 7 582 585 591 7 741 738 744 3 738 744 747 5 735 732 738 6 735 732 750 7 732 738 741 6 723 720 726 62 714 720 723 62 711 708 714 68 705 702 708 18 702 708 711 20 699 702 705 23 696 693 699 27 696 693 738 28 693 738 741 6 690 693 696 32 687 684 690 7 687 684 732 6 684 732 735 6 681 675 684 6 678 675 681 35 678 675 684 6 675 684 687 6 672 675 678 7 672 675 681 7 843 840 846 3 840 846 849 5 837 834 840 6 837 834 852 7 834 840 843 6 822 819 825 11 816 819 822 13 816 819 825 13 813 810 816 57 804 810 813 62 795 792 798 47 789 792 795 50 786 783 789 27 786 783 840 28 783 840 843 6 780 783 786 32 777 774 780 7 777 774 834 6 774 834 837 6 771 765 774 6 768 765 771 35 768 765 774 6 765 774 777 6 762 765 768 7 762 765 771 7 945 942 948 3 942 948 951 5 939 936 942 6 939 936 954 3 936 942 945 6 936 954 957 5 924 921 927 11 918 921 924 13 918 921 927 13 915 912 918 57 906 912 915 62 897 894 900 47 891 894 897 50 888 885 891 27 888 885 942 28 885 942 945 6 882 885 888 32 879 876 882 7 879 876 936 6 876 936 939 6 873 867 876 6 870 867 873 35 870 867 876 6 867 876 879 6 864 867 870 7 864 867 873 7 1035 1032 1038 3 1032 1038 1041 5 1029 1026 1032 6 1029 1026 1044 7 1026 1032 1035 6 1011 1008 1014 11 1005 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1167 1170 1173 32 1164 1161 1167 7 1164 1161 1218 6 1161 1218 1221 6 1158 1152 1161 6 1155 1152 1158 35 1155 1152 1161 6 1152 1161 1164 6 1149 1152 1155 7 1149 1152 1158 7 1326 1323 1329 3 1323 1329 1332 5 1320 1317 1323 6 1320 1317 1335 7 1317 1323 1326 6 1308 1305 1311 37 1302 1305 1308 37 1296 1293 1299 11 1290 1293 1296 13 1290 1293 1299 13 1281 1278 1284 47 1275 1278 1281 50 1272 1269 1275 27 1272 1269 1323 28 1269 1323 1326 6 1266 1269 1272 32 1263 1260 1266 7 1263 1260 1317 6 1260 1317 1320 6 1257 1251 1260 6 1254 1251 1257 35 1254 1251 1260 6 1251 1260 1263 6 1248 1251 1254 7 1248 1251 1257 7 1419 1416 1422 3 1416 1422 1425 5 1413 1410 1416 6 1413 1410 1428 7 1410 1416 1419 6 1395 1392 1398 11 1389 1392 1395 13 1389 1392 1398 13 1386 1383 1389 15 1380 1377 1383 18 1377 1383 1386 20 1374 1377 1380 23 1371 1368 1374 27 1371 1368 1416 28 1368 1416 1419 6 1365 1368 1371 32 1362 1359 1365 7 1362 1359 1410 6 1359 1410 1413 6 1356 1350 1359 6 1353 1350 1356 35 1353 1350 1359 6 1350 1359 1362 6 1347 1350 1353 7 1347 1350 1356 7 1521 1518 1524 3 1518 1524 1527 5 1515 1512 1518 6 1515 1512 1530 7 1512 1518 1521 6 1500 1497 1503 11 1494 1497 1500 13 1494 1497 1503 13 1491 1488 1494 57 1482 1488 1491 62 1473 1470 1476 47 1467 1470 1473 50 1464 1461 1467 27 1464 1461 1518 28 1461 1518 1521 6 1458 1461 1464 32 1455 1452 1458 7 1455 1452 1512 6 1452 1512 1515 6 1449 1443 1452 6 1446 1443 1449 35 1446 1443 1452 6 1443 1452 1455 6 1440 1443 1446 7 1440 1443 1449 7 1611 1608 1614 3 1608 1614 1617 5 1605 1602 1608 6 1605 1602 1620 7 1602 1608 1611 6 1593 1590 1596 62 1584 1590 1593 62 1581 1578 1584 68 1575 1572 1578 18 1572 1578 1581 20 1569 1572 1575 23 1566 1563 1569 27 1566 1563 1608 28 1563 1608 1611 6 1560 1563 1566 32 1557 1554 1560 7 1557 1554 1602 6 1554 1602 1605 6 1551 1545 1554 6 1548 1545 1551 35 1548 1545 1554 6 1545 1554 1557 6 1542 1545 1548 7 1542 1545 1551 7 1701 1698 1704 3 1698 1704 1707 5 1695 1692 1698 6 1695 1692 1710 7 1692 1698 1701 6 1683 1680 1686 62 1674 1680 1683 62 1671 1668 1674 68 1665 1662 1668 18 1662 1668 1671 20 1659 1662 1665 23 1656 1653 1659 27 1656 1653 1698 28 1653 1698 1701 6 1650 1653 1656 32 1647 1644 1650 7 1647 1644 1692 6 1644 1692 1695 6 1641 1635 1644 6 1638 1635 1641 35 1638 1635 1644 6 1635 1644 1647 6 1632 1635 1638 7 1632 1635 1641 7 1803 1800 1806 3 1800 1806 1809 5 1797 1794 1800 6 1797 1794 1812 7 1794 1800 1803 6 1782 1779 1785 11 1776 1779 1782 13 1776 1779 1785 13 1773 1770 1776 57 1764 1770 1773 62 1755 1752 1758 47 1749 1752 1755 50 1746 1743 1749 27 1746 1743 1800 28 1743 1800 1803 6 1740 1743 1746 32 1737 1734 1740 7 1737 1734 1794 6 1734 1794 1797 6 1731 1725 1734 6 1728 1725 1731 35 1728 1725 1734 6 1725 1734 1737 6 1722 1725 1728 7 1722 1725 1731 7 1905 1902 1908 3 1902 1908 1911 5 1899 1896 1902 6 1899 1896 1914 3 1896 1902 1905 6 1896 1914 1917 5 1884 1881 1887 11 1878 1881 1884 13 1878 1881 1887 13 1875 1872 1878 57 1866 1872 1875 62 1857 1854 1860 47 1851 1854 1857 50 1848 1845 1851 27 1848 1845 1902 28 1845 1902 1905 6 1842 1845 1848 32 1839 1836 1842 7 1839 1836 1896 6 1836 1896 1899 6 1833 1827 1836 6 1830 1827 1833 35 1830 1827 1836 6 1827 1836 1839 6 1824 1827 1830 7 1824 1827 1833 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 84 87 90 1 84 87 93 1 84 87 96 2 72 66 84 4 66 72 78 8 66 84 87 9 57 60 63 10 48 45 57 12 45 57 60 14 39 45 48 16 39 45 57 17 33 30 60 19 33 39 45 21 30 24 72 22 30 33 39 24 30 60 57 25 30 60 63 26 24 30 33 29 24 30 60 30 24 72 66 31 24 72 78 8 21 15 66 4 21 24 30 33 21 24 72 4 15 21 24 34 15 66 72 31 15 66 84 4 6 15 21 4 6 15 66 31 3 6 15 8 177 180 183 1 177 180 186 1 177 180 189 2 165 159 177 4 159 165 171 8 159 177 180 9 150 153 156 10 141 138 150 12 138 150 153 14 132 138 141 16 132 138 150 17 126 123 153 19 126 132 138 21 123 117 165 22 123 126 132 24 123 153 150 25 123 153 156 26 117 123 126 29 117 123 153 30 117 165 159 31 117 165 171 8 114 108 159 4 114 117 123 33 114 117 165 4 108 114 117 34 108 159 165 31 108 159 177 4 99 108 114 4 99 108 159 31 96 99 108 4 93 87 96 1 90 87 93 36 90 87 96 1 87 96 99 9 276 279 282 1 276 279 285 1 276 279 288 2 264 258 276 4 258 264 270 8 258 276 279 9 246 252 255 38 243 246 252 39 234 231 243 12 231 228 255 40 231 243 246 41 228 231 234 42 228 231 243 43 228 255 252 44 225 228 231 45 225 228 255 46 219 216 255 48 219 225 228 49 216 210 264 22 216 219 225 51 216 255 228 52 216 255 252 53 210 216 219 54 210 216 255 55 210 264 258 31 210 264 270 8 207 201 258 4 207 210 216 33 207 210 264 4 201 207 210 34 201 258 264 31 201 258 276 4 192 201 207 4 192 201 258 31 189 192 201 4 186 180 189 1 183 180 186 36 183 180 189 1 180 189 192 9 375 378 381 1 375 378 384 1 375 378 387 2 363 357 375 4 357 363 369 8 357 375 378 9 345 351 354 38 342 345 351 39 333 330 342 12 330 327 354 40 330 342 345 41 327 330 333 42 327 330 342 43 327 354 351 44 324 327 330 45 324 327 354 46 318 315 354 48 318 324 327 49 315 309 363 22 315 318 324 51 315 354 327 52 315 354 351 53 309 315 318 54 309 315 354 55 309 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738 22 699 702 708 24 699 726 720 72 699 726 729 26 693 699 702 29 693 699 726 30 693 738 732 31 693 738 744 8 690 684 732 4 690 693 699 33 690 693 738 4 684 690 693 34 684 732 738 31 684 732 750 4 675 684 690 4 675 684 732 31 672 675 684 4 669 663 672 1 666 663 669 36 666 663 672 1 663 672 675 9 852 855 858 1 852 855 861 1 852 855 864 2 840 834 852 4 834 840 846 8 834 852 855 9 819 816 828 12 816 828 831 56 810 816 819 58 810 816 828 59 807 804 810 60 804 801 831 61 804 810 816 63 801 804 807 64 801 804 810 65 801 831 828 44 798 801 804 66 798 801 831 46 792 789 831 48 792 798 801 49 789 783 840 22 789 792 798 51 789 831 801 52 789 831 828 53 783 789 792 54 783 789 831 55 783 840 834 31 783 840 846 8 780 774 834 4 780 783 789 33 780 783 840 4 774 780 783 34 774 834 840 31 774 834 852 4 765 774 780 4 765 774 834 31 762 765 774 4 759 753 762 1 756 753 759 36 756 753 762 1 753 762 765 9 942 936 954 8 936 942 948 8 921 918 930 12 918 930 933 56 912 918 921 58 912 918 930 59 909 906 912 60 906 903 933 61 906 912 918 63 903 906 909 64 903 906 912 65 903 933 930 44 900 903 906 66 900 903 933 46 894 891 933 48 894 900 903 49 891 885 942 22 891 894 900 51 891 933 903 52 891 933 930 53 885 891 894 54 885 891 933 55 885 942 936 31 885 942 948 8 882 876 936 4 882 885 891 33 882 885 942 4 876 882 885 34 876 936 942 31 876 936 954 8 867 876 882 4 867 876 936 31 864 867 876 4 861 855 864 1 858 855 861 36 858 855 864 1 855 864 867 9 1044 1047 1050 1 1044 1047 1053 1 1044 1047 1056 2 1032 1026 1044 4 1026 1032 1038 8 1026 1044 1047 9 1017 1020 1023 10 1008 1005 1017 12 1005 1017 1020 14 999 1005 1008 16 999 1005 1017 17 993 990 1020 19 993 999 1005 21 990 984 1032 22 990 993 999 24 990 1020 1017 25 990 1020 1023 26 984 990 993 29 984 990 1020 30 984 1032 1026 31 984 1032 1038 8 981 975 1026 4 981 984 990 33 981 984 1032 4 975 981 984 34 975 1026 1032 31 975 1026 1044 4 966 975 981 4 966 975 1026 31 963 966 975 8 1137 1140 1143 1 1137 1140 1146 1 1137 1140 1149 2 1125 1119 1137 4 1119 1125 1131 8 1119 1137 1140 9 1110 1113 1116 10 1101 1098 1110 12 1098 1110 1113 14 1092 1098 1101 16 1092 1098 1110 17 1086 1083 1113 19 1086 1092 1098 21 1083 1077 1125 22 1083 1086 1092 24 1083 1113 1110 25 1083 1113 1116 26 1077 1083 1086 29 1077 1083 1113 30 1077 1125 1119 31 1077 1125 1131 8 1074 1068 1119 4 1074 1077 1083 33 1074 1077 1125 4 1068 1074 1077 34 1068 1119 1125 31 1068 1119 1137 4 1059 1068 1074 4 1059 1068 1119 31 1056 1059 1068 4 1053 1047 1056 1 1050 1047 1053 36 1050 1047 1056 1 1047 1056 1059 9 1236 1239 1242 1 1236 1239 1245 1 1236 1239 1248 2 1224 1218 1236 4 1218 1224 1230 8 1218 1236 1239 9 1206 1212 1215 38 1203 1206 1212 39 1194 1191 1203 12 1191 1188 1215 40 1191 1203 1206 41 1188 1191 1194 42 1188 1191 1203 43 1188 1215 1212 44 1185 1188 1191 45 1185 1188 1215 46 1179 1176 1215 48 1179 1185 1188 49 1176 1170 1224 22 1176 1179 1185 51 1176 1215 1188 52 1176 1215 1212 53 1170 1176 1179 54 1170 1176 1215 55 1170 1224 1218 31 1170 1224 1230 8 1167 1161 1218 4 1167 1170 1176 33 1167 1170 1224 4 1161 1167 1170 34 1161 1218 1224 31 1161 1218 1236 4 1152 1161 1167 4 1152 1161 1218 31 1149 1152 1161 4 1146 1140 1149 1 1143 1140 1146 36 1143 1140 1149 1 1140 1149 1152 9 1335 1338 1341 1 1335 1338 1344 1 1335 1338 1347 2 1323 1317 1335 4 1317 1323 1329 8 1317 1335 1338 9 1305 1311 1314 38 1302 1305 1311 39 1293 1290 1302 12 1290 1287 1314 40 1290 1302 1305 41 1287 1290 1293 42 1287 1290 1302 43 1287 1314 1311 44 1284 1287 1290 45 1284 1287 1314 46 1278 1275 1314 48 1278 1284 1287 49 1275 1269 1323 22 1275 1278 1284 51 1275 1314 1287 52 1275 1314 1311 53 1269 1275 1278 54 1269 1275 1314 55 1269 1323 1317 31 1269 1323 1329 8 1266 1260 1317 4 1266 1269 1275 33 1266 1269 1323 4 1260 1266 1269 34 1260 1317 1323 31 1260 1317 1335 4 1251 1260 1266 4 1251 1260 1317 31 1248 1251 1260 4 1245 1239 1248 1 1242 1239 1245 36 1242 1239 1248 1 1239 1248 1251 9 1428 1431 1434 1 1428 1431 1437 1 1428 1431 1440 2 1416 1410 1428 4 1410 1416 1422 8 1410 1428 1431 9 1401 1404 1407 10 1392 1389 1401 12 1389 1401 1404 14 1383 1389 1392 16 1383 1389 1401 17 1377 1374 1404 19 1377 1383 1389 21 1374 1368 1416 22 1374 1377 1383 24 1374 1404 1401 25 1374 1404 1407 26 1368 1374 1377 29 1368 1374 1404 30 1368 1416 1410 31 1368 1416 1422 8 1365 1359 1410 4 1365 1368 1374 33 1365 1368 1416 4 1359 1365 1368 34 1359 1410 1416 31 1359 1410 1428 4 1350 1359 1365 4 1350 1359 1410 31 1347 1350 1359 4 1344 1338 1347 1 1341 1338 1344 36 1341 1338 1347 1 1338 1347 1350 9 1530 1533 1536 1 1530 1533 1539 1 1530 1533 1542 2 1518 1512 1530 4 1512 1518 1524 8 1512 1530 1533 9 1497 1494 1506 12 1494 1506 1509 56 1488 1494 1497 58 1488 1494 1506 59 1485 1482 1488 60 1482 1479 1509 61 1482 1488 1494 63 1479 1482 1485 64 1479 1482 1488 65 1479 1509 1506 44 1476 1479 1482 66 1476 1479 1509 46 1470 1467 1509 48 1470 1476 1479 49 1467 1461 1518 22 1467 1470 1476 51 1467 1509 1479 52 1467 1509 1506 53 1461 1467 1470 54 1461 1467 1509 55 1461 1518 1512 31 1461 1518 1524 8 1458 1452 1512 4 1458 1461 1467 33 1458 1461 1518 4 1452 1458 1461 34 1452 1512 1518 31 1452 1512 1530 4 1443 1452 1458 4 1443 1452 1512 31 1440 1443 1452 4 1437 1431 1440 1 1434 1431 1437 36 1434 1431 1440 1 1431 1440 1443 9 1620 1623 1626 1 1620 1623 1629 1 1620 1623 1632 2 1608 1602 1620 4 1602 1608 1614 8 1602 1620 1623 9 1590 1596 1599 60 1587 1584 1590 60 1584 1590 1596 67 1578 1584 1587 69 1578 1584 1590 70 1572 1569 1596 19 1572 1578 1584 71 1569 1563 1608 22 1569 1572 1578 24 1569 1596 1590 72 1569 1596 1599 26 1563 1569 1572 29 1563 1569 1596 30 1563 1608 1602 31 1563 1608 1614 8 1560 1554 1602 4 1560 1563 1569 33 1560 1563 1608 4 1554 1560 1563 34 1554 1602 1608 31 1554 1602 1620 4 1545 1554 1560 4 1545 1554 1602 31 1542 1545 1554 4 1539 1533 1542 1 1536 1533 1539 36 1536 1533 1542 1 1533 1542 1545 9 1710 1713 1716 1 1710 1713 1719 1 1710 1713 1722 2 1698 1692 1710 4 1692 1698 1704 8 1692 1710 1713 9 1680 1686 1689 60 1677 1674 1680 60 1674 1680 1686 67 1668 1674 1677 69 1668 1674 1680 70 1662 1659 1686 19 1662 1668 1674 71 1659 1653 1698 22 1659 1662 1668 24 1659 1686 1680 72 1659 1686 1689 26 1653 1659 1662 29 1653 1659 1686 30 1653 1698 1692 31 1653 1698 1704 8 1650 1644 1692 4 1650 1653 1659 33 1650 1653 1698 4 1644 1650 1653 34 1644 1692 1698 31 1644 1692 1710 4 1635 1644 1650 4 1635 1644 1692 31 1632 1635 1644 4 1629 1623 1632 1 1626 1623 1629 36 1626 1623 1632 1 1623 1632 1635 9 1812 1815 1818 1 1812 1815 1821 1 1812 1815 1824 2 1800 1794 1812 4 1794 1800 1806 8 1794 1812 1815 9 1779 1776 1788 12 1776 1788 1791 56 1770 1776 1779 58 1770 1776 1788 59 1767 1764 1770 60 1764 1761 1791 61 1764 1770 1776 63 1761 1764 1767 64 1761 1764 1770 65 1761 1791 1788 44 1758 1761 1764 66 1758 1761 1791 46 1752 1749 1791 48 1752 1758 1761 49 1749 1743 1800 22 1749 1752 1758 51 1749 1791 1761 52 1749 1791 1788 53 1743 1749 1752 54 1743 1749 1791 55 1743 1800 1794 31 1743 1800 1806 8 1740 1734 1794 4 1740 1743 1749 33 1740 1743 1800 4 1734 1740 1743 34 1734 1794 1800 31 1734 1794 1812 4 1725 1734 1740 4 1725 1734 1794 31 1722 1725 1734 4 1719 1713 1722 1 1716 1713 1719 36 1716 1713 1722 1 1713 1722 1725 9 1902 1896 1914 8 1896 1902 1908 8 1881 1878 1890 12 1878 1890 1893 56 1872 1878 1881 58 1872 1878 1890 59 1869 1866 1872 60 1866 1863 1893 61 1866 1872 1878 63 1863 1866 1869 64 1863 1866 1872 65 1863 1893 1890 44 1860 1863 1866 66 1860 1863 1893 46 1854 1851 1893 48 1854 1860 1863 49 1851 1845 1902 22 1851 1854 1860 51 1851 1893 1863 52 1851 1893 1890 53 1845 1851 1854 54 1845 1851 1893 55 1845 1902 1896 31 1845 1902 1908 8 1842 1836 1896 4 1842 1845 1851 33 1842 1845 1902 4 1836 1842 1845 34 1836 1896 1902 31 1836 1896 1914 8 1827 1836 1842 4 1827 1836 1896 31 1824 1827 1836 4 1821 1815 1824 1 1818 1815 1821 36 1818 1815 1824 1 1815 1824 1827 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 75 72 66 84 5 75 72 78 81 6 69 66 72 75 5 69 66 72 78 5 69 66 84 87 7 66 72 78 81 6 54 48 45 57 9 51 48 45 57 9 42 39 45 48 12 42 39 45 57 12 39 45 48 51 9 39 45 48 54 9 36 33 30 60 13 36 33 39 42 14 36 33 39 45 14 30 24 72 75 5 30 33 39 42 14 27 24 30 33 8 27 24 30 60 8 27 24 72 66 5 27 24 72 75 5 27 24 72 78 5 24 30 33 36 13 24 72 66 69 5 24 72 78 81 6 21 15 66 69 5 21 24 72 75 5 18 15 21 24 7 18 15 66 69 5 18 15 66 72 5 18 15 66 84 5 15 21 24 27 7 15 66 72 75 5 12 6 15 18 5 12 6 15 21 5 12 6 15 66 5 9 6 15 18 5 9 6 15 21 5 9 6 15 66 5 6 15 66 69 5 3 6 15 18 5 0 3 6 9 6 0 3 6 12 6 0 3 6 15 6 168 165 159 177 5 168 165 171 174 6 162 159 165 168 5 162 159 165 171 5 162 159 177 180 7 159 165 171 174 6 147 141 138 150 9 144 141 138 150 9 135 132 138 141 12 135 132 138 150 12 132 138 141 144 9 132 138 141 147 9 129 126 123 153 13 129 126 132 135 14 129 126 132 138 14 123 117 165 168 5 123 126 132 135 14 120 117 123 126 8 120 117 123 153 8 120 117 165 159 5 120 117 165 168 5 120 117 165 171 5 117 123 126 129 13 117 165 159 162 5 117 165 171 174 6 114 108 159 162 5 114 117 165 168 5 111 108 114 117 7 111 108 159 162 5 111 108 159 165 5 111 108 159 177 5 108 114 117 120 7 108 159 165 168 5 105 99 108 111 5 105 99 108 114 5 105 99 108 159 5 102 99 108 111 5 102 99 108 114 5 102 99 108 159 5 99 108 159 162 5 96 99 108 111 5 87 96 99 102 7 87 96 99 105 7 267 264 258 276 5 267 264 270 273 6 261 258 264 267 5 261 258 264 270 5 261 258 276 279 7 258 264 270 273 6 249 246 252 255 20 240 234 231 243 9 237 234 231 243 9 231 243 246 249 20 228 231 234 237 9 228 231 234 240 9 222 219 216 255 24 222 219 225 228 25 216 210 264 267 5 213 210 216 219 8 213 210 216 255 8 213 210 264 258 5 213 210 264 267 5 213 210 264 270 5 210 216 219 222 24 210 264 258 261 5 210 264 270 273 6 207 201 258 261 5 207 210 264 267 5 204 201 207 210 7 204 201 258 261 5 204 201 258 264 5 204 201 258 276 5 201 207 210 213 7 201 258 264 267 5 198 192 201 204 5 198 192 201 207 5 198 192 201 258 5 195 192 201 204 5 195 192 201 207 5 195 192 201 258 5 192 201 258 261 5 189 192 201 204 5 180 189 192 195 7 180 189 192 198 7 366 363 357 375 5 366 363 369 372 6 360 357 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1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 1.85000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 8.50000000E-01 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