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1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+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 1.00800000E+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 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1.00800000E+00 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 1.00800000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 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 1.00800000E+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 1.20100000E+01 1.00800000E+00 1.00800000E+00 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 1.00800000E+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 1.00800000E+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 1.00800000E+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 1.00800000E+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 1.00800000E+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 1.00800000E+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 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 2 1 1 2 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 2 1 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 6 5 4 2 1 1 1 5 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 6 5 4 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 %FLAG RESIDUE_LABEL %FORMAT(20a4) DG5 DC DG DT DT DA DA DC DG DC3 DG5 DC DG DT DT DA DA DC DG DC3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 32 62 95 127 159 191 223 253 286 317 348 378 411 443 475 507 539 569 602 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 4.61000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.34000000E+02 4.27000000E+02 5.70000000E+02 4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.40000000E+02 3.37000000E+02 3.20000000E+02 5.53000000E+02 4.57000000E+02 3.67000000E+02 4.27000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 5.25000000E+02 3.17000000E+02 4.10000000E+02 3.67000000E+02 5.02000000E+02 4.69000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.01000000E+00 1.38100000E+00 1.22900000E+00 1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.09000000E+00 1.47500000E+00 1.41000000E+00 9.60000000E-01 1.35800000E+00 1.08000000E+00 1.43300000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.48000000E+00 1.51000000E+00 1.44400000E+00 1.08000000E+00 1.32400000E+00 1.40400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+02 4.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 3.50000000E+01 7.00000000E+01 3.50000000E+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 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+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 5.00000000E+01 5.00000000E+01 5.50000000E+01 8.00000000E+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 3.50000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 1.40000000E+02 7.00000000E+01 7.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.09439600E+00 2.08217869E+00 2.09439600E+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 2.22878641E+00 2.26892900E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 1.91113635E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 1.91113635E+00 1.91113635E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 2.13802925E+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 2.07868803E+00 2.11533996E+00 2.06996138E+00 2.11010397E+00 2.11533996E+00 2.05250808E+00 2.09265067E+00 2.20609712E+00 2.08916001E+00 1.91113635E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.10661331E+00 2.01411082E+00 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.31081692E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 2.50000000E-01 1.55555556E-01 3.83333333E-01 0.00000000E+00 2.40000000E+00 4.80000000E+00 1.50000000E+00 3.00000000E+00 1.35000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 1.00000000E-01 3.83000000E-01 1.00000000E+00 1.44000000E-01 2.50000000E+00 5.00000000E-01 1.66666667E-01 4.00000000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 0.00000000E+00 2.17500000E+00 6.80000000E+00 3.50000000E+00 1.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+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 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+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 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 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 2.43828624E+03 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.23283631E+04 3.79876399E+05 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 4.90239937E+01 1.02595236E+03 1.39982777E-01 0.00000000E+00 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 4.33325458E+03 5.44261042E+04 1.07193646E+02 7.51607703E+03 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.60682053E+05 1.64263766E+06 8.41065839E+03 2.54238516E+05 6.02589390E+06 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03 3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.03448006E+03 3.93690817E+04 6.63368273E+01 5.34045360E+03 1.90880272E+05 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 3.76169105E+03 4.77908183E+04 8.90987508E+01 6.55825601E+03 2.26202022E+05 4.64559155E+03 5.71629601E+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 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.20953369E+01 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 8.51921330E+01 5.64885984E+02 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 1.73473071E+00 1.53505284E+01 9.37598976E-02 0.00000000E+00 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.63092814E+01 1.11805549E+02 2.59456373E+00 2.17257828E+01 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 1.87626421E+02 1.16041466E+03 4.34187588E+01 2.38716853E+02 2.19561270E+03 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01 8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.34932874E+01 9.40124296E+01 2.01792524E+00 1.81057616E+01 2.04498832E+02 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 1.50233639E+01 1.03580945E+02 2.33864085E+00 2.00642027E+01 2.22617115E+02 1.66953734E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 81 84 2 81 87 2 75 78 3 60 63 7 60 66 7 51 54 10 33 36 17 24 27 21 15 18 3 6 9 3 6 12 3 0 3 24 171 174 2 171 177 2 165 168 3 147 150 7 147 153 7 138 141 26 132 135 28 123 126 21 114 117 3 105 108 3 105 111 3 270 273 2 270 276 2 264 267 3 249 252 7 249 255 7 240 243 10 222 225 17 213 216 21 204 207 3 195 198 3 195 201 3 366 369 2 366 372 2 360 363 3 348 351 10 330 333 2 330 336 2 330 339 2 321 324 28 312 315 21 303 306 3 294 297 3 294 300 3 462 465 2 462 468 2 456 459 3 444 447 10 426 429 2 426 432 2 426 435 2 417 420 28 408 411 21 399 402 3 390 393 3 390 396 3 558 561 2 558 564 2 552 555 3 540 543 35 528 531 7 528 534 7 513 516 17 504 507 21 495 498 3 486 489 3 486 492 3 654 657 2 654 660 2 648 651 3 636 639 35 624 627 7 624 630 7 609 612 17 600 603 21 591 594 3 582 585 3 582 588 3 744 747 2 744 750 2 738 741 3 720 723 7 720 726 7 711 714 26 705 708 28 696 699 21 687 690 3 678 681 3 678 684 3 843 846 2 843 849 2 837 840 3 822 825 7 822 828 7 813 816 10 795 798 17 786 789 21 777 780 3 768 771 3 768 774 3 942 945 24 933 936 2 933 939 2 927 930 3 909 912 7 909 915 7 900 903 26 894 897 28 885 888 21 876 879 3 867 870 3 867 873 3 1029 1032 2 1029 1035 2 1023 1026 3 1008 1011 7 1008 1014 7 999 1002 10 981 984 17 972 975 21 963 966 3 954 957 3 954 960 3 948 951 24 1119 1122 2 1119 1125 2 1113 1116 3 1095 1098 7 1095 1101 7 1086 1089 26 1080 1083 28 1071 1074 21 1062 1065 3 1053 1056 3 1053 1059 3 1218 1221 2 1218 1224 2 1212 1215 3 1197 1200 7 1197 1203 7 1188 1191 10 1170 1173 17 1161 1164 21 1152 1155 3 1143 1146 3 1143 1149 3 1314 1317 2 1314 1320 2 1308 1311 3 1296 1299 10 1278 1281 2 1278 1284 2 1278 1287 2 1269 1272 28 1260 1263 21 1251 1254 3 1242 1245 3 1242 1248 3 1410 1413 2 1410 1416 2 1404 1407 3 1392 1395 10 1374 1377 2 1374 1380 2 1374 1383 2 1365 1368 28 1356 1359 21 1347 1350 3 1338 1341 3 1338 1344 3 1506 1509 2 1506 1512 2 1500 1503 3 1488 1491 35 1476 1479 7 1476 1482 7 1461 1464 17 1452 1455 21 1443 1446 3 1434 1437 3 1434 1440 3 1602 1605 2 1602 1608 2 1596 1599 3 1584 1587 35 1572 1575 7 1572 1578 7 1557 1560 17 1548 1551 21 1539 1542 3 1530 1533 3 1530 1536 3 1692 1695 2 1692 1698 2 1686 1689 3 1668 1671 7 1668 1674 7 1659 1662 26 1653 1656 28 1644 1647 21 1635 1638 3 1626 1629 3 1626 1632 3 1791 1794 2 1791 1797 2 1785 1788 3 1770 1773 7 1770 1776 7 1761 1764 10 1743 1746 17 1734 1737 21 1725 1728 3 1716 1719 3 1716 1722 3 1890 1893 24 1881 1884 2 1881 1887 2 1875 1878 3 1857 1860 7 1857 1863 7 1848 1851 26 1842 1845 28 1833 1836 21 1824 1827 3 1815 1818 3 1815 1821 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 1 75 81 4 75 90 5 69 72 6 57 60 8 57 69 9 51 57 11 45 48 12 45 51 13 42 45 14 42 72 15 39 42 16 33 39 18 30 33 19 30 72 20 24 30 22 24 81 4 21 24 5 15 21 5 15 75 4 6 15 4 3 6 23 180 183 1 165 171 4 165 180 5 159 162 12 156 159 25 144 147 8 144 156 9 138 144 27 132 138 29 129 132 30 129 159 31 123 129 22 123 171 4 120 123 5 114 120 5 114 165 4 105 114 4 102 105 5 93 96 32 93 99 32 93 102 1 279 282 1 264 270 4 264 279 5 258 261 6 246 249 8 246 258 9 240 246 11 234 237 12 234 240 13 231 234 14 231 261 15 228 231 16 222 228 18 219 222 19 219 261 20 213 219 22 213 270 4 210 213 5 204 210 5 204 264 4 195 204 4 192 195 5 183 186 32 183 189 32 183 192 1 375 378 1 360 366 4 360 375 5 354 357 12 348 354 13 342 345 12 342 348 13 327 330 33 327 342 34 321 327 29 318 321 30 318 354 31 312 318 22 312 366 4 309 312 5 303 309 5 303 360 4 294 303 4 291 294 5 282 285 32 282 288 32 282 291 1 471 474 1 456 462 4 456 471 5 450 453 12 444 450 13 438 441 12 438 444 13 423 426 33 423 438 34 417 423 29 414 417 30 414 450 31 408 414 22 408 462 4 405 408 5 399 405 5 399 456 4 390 399 4 387 390 5 378 381 32 378 384 32 378 387 1 567 570 1 552 558 4 552 567 5 546 549 6 540 546 36 537 540 36 525 528 8 525 537 9 522 525 37 522 549 15 519 522 16 513 519 18 510 513 19 510 549 20 504 510 22 504 558 4 501 504 5 495 501 5 495 552 4 486 495 4 483 486 5 474 477 32 474 480 32 474 483 1 663 666 1 648 654 4 648 663 5 642 645 6 636 642 36 633 636 36 621 624 8 621 633 9 618 621 37 618 645 15 615 618 16 609 615 18 606 609 19 606 645 20 600 606 22 600 654 4 597 600 5 591 597 5 591 648 4 582 591 4 579 582 5 570 573 32 570 576 32 570 579 1 753 756 1 738 744 4 738 753 5 732 735 12 729 732 25 717 720 8 717 729 9 711 717 27 705 711 29 702 705 30 702 732 31 696 702 22 696 744 4 693 696 5 687 693 5 687 738 4 678 687 4 675 678 5 666 669 32 666 672 32 666 675 1 852 855 1 837 843 4 837 852 5 831 834 6 819 822 8 819 831 9 813 819 11 807 810 12 807 813 13 804 807 14 804 834 15 801 804 16 795 801 18 792 795 19 792 834 20 786 792 22 786 843 4 783 786 5 777 783 5 777 837 4 768 777 4 765 768 5 756 759 32 756 762 32 756 765 1 927 933 4 927 942 23 921 924 12 918 921 25 906 909 8 906 918 9 900 906 27 894 900 29 891 894 30 891 921 31 885 891 22 885 933 4 882 885 5 876 882 5 876 927 4 867 876 4 864 867 5 855 858 32 855 861 32 855 864 1 1038 1041 1 1023 1029 4 1023 1038 5 1017 1020 6 1005 1008 8 1005 1017 9 999 1005 11 993 996 12 993 999 13 990 993 14 990 1020 15 987 990 16 981 987 18 978 981 19 978 1020 20 972 978 22 972 1029 4 969 972 5 963 969 5 963 1023 4 954 963 4 951 954 23 1128 1131 1 1113 1119 4 1113 1128 5 1107 1110 12 1104 1107 25 1092 1095 8 1092 1104 9 1086 1092 27 1080 1086 29 1077 1080 30 1077 1107 31 1071 1077 22 1071 1119 4 1068 1071 5 1062 1068 5 1062 1113 4 1053 1062 4 1050 1053 5 1041 1044 32 1041 1047 32 1041 1050 1 1227 1230 1 1212 1218 4 1212 1227 5 1206 1209 6 1194 1197 8 1194 1206 9 1188 1194 11 1182 1185 12 1182 1188 13 1179 1182 14 1179 1209 15 1176 1179 16 1170 1176 18 1167 1170 19 1167 1209 20 1161 1167 22 1161 1218 4 1158 1161 5 1152 1158 5 1152 1212 4 1143 1152 4 1140 1143 5 1131 1134 32 1131 1137 32 1131 1140 1 1323 1326 1 1308 1314 4 1308 1323 5 1302 1305 12 1296 1302 13 1290 1293 12 1290 1296 13 1275 1278 33 1275 1290 34 1269 1275 29 1266 1269 30 1266 1302 31 1260 1266 22 1260 1314 4 1257 1260 5 1251 1257 5 1251 1308 4 1242 1251 4 1239 1242 5 1230 1233 32 1230 1236 32 1230 1239 1 1419 1422 1 1404 1410 4 1404 1419 5 1398 1401 12 1392 1398 13 1386 1389 12 1386 1392 13 1371 1374 33 1371 1386 34 1365 1371 29 1362 1365 30 1362 1398 31 1356 1362 22 1356 1410 4 1353 1356 5 1347 1353 5 1347 1404 4 1338 1347 4 1335 1338 5 1326 1329 32 1326 1332 32 1326 1335 1 1515 1518 1 1500 1506 4 1500 1515 5 1494 1497 6 1488 1494 36 1485 1488 36 1473 1476 8 1473 1485 9 1470 1473 37 1470 1497 15 1467 1470 16 1461 1467 18 1458 1461 19 1458 1497 20 1452 1458 22 1452 1506 4 1449 1452 5 1443 1449 5 1443 1500 4 1434 1443 4 1431 1434 5 1422 1425 32 1422 1428 32 1422 1431 1 1611 1614 1 1596 1602 4 1596 1611 5 1590 1593 6 1584 1590 36 1581 1584 36 1569 1572 8 1569 1581 9 1566 1569 37 1566 1593 15 1563 1566 16 1557 1563 18 1554 1557 19 1554 1593 20 1548 1554 22 1548 1602 4 1545 1548 5 1539 1545 5 1539 1596 4 1530 1539 4 1527 1530 5 1518 1521 32 1518 1524 32 1518 1527 1 1701 1704 1 1686 1692 4 1686 1701 5 1680 1683 12 1677 1680 25 1665 1668 8 1665 1677 9 1659 1665 27 1653 1659 29 1650 1653 30 1650 1680 31 1644 1650 22 1644 1692 4 1641 1644 5 1635 1641 5 1635 1686 4 1626 1635 4 1623 1626 5 1614 1617 32 1614 1620 32 1614 1623 1 1800 1803 1 1785 1791 4 1785 1800 5 1779 1782 6 1767 1770 8 1767 1779 9 1761 1767 11 1755 1758 12 1755 1761 13 1752 1755 14 1752 1782 15 1749 1752 16 1743 1749 18 1740 1743 19 1740 1782 20 1734 1740 22 1734 1791 4 1731 1734 5 1725 1731 5 1725 1785 4 1716 1725 4 1713 1716 5 1704 1707 32 1704 1710 32 1704 1713 1 1875 1881 4 1875 1890 23 1869 1872 12 1866 1869 25 1854 1857 8 1854 1866 9 1848 1854 27 1842 1848 29 1839 1842 30 1839 1869 31 1833 1839 22 1833 1881 4 1830 1833 5 1824 1830 5 1824 1875 4 1815 1824 4 1812 1815 5 1803 1806 32 1803 1809 32 1803 1812 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 84 81 87 3 78 75 81 5 78 75 90 6 75 81 84 7 75 81 87 7 63 60 66 9 57 60 63 11 57 60 66 11 54 51 57 13 45 51 54 18 36 33 39 25 30 33 36 29 27 24 30 33 27 24 81 34 24 81 84 7 24 81 87 7 21 24 27 38 18 15 21 6 18 15 75 5 15 75 78 5 12 6 15 5 9 6 12 41 9 6 15 5 6 15 18 5 3 6 9 42 3 6 12 42 0 3 6 44 174 171 177 3 168 165 171 5 168 165 180 6 165 171 174 7 165 171 177 7 150 147 153 9 144 147 150 11 144 147 153 11 141 138 144 47 135 132 138 50 132 138 141 52 129 132 135 54 126 123 129 33 126 123 171 34 123 171 174 7 123 171 177 7 120 123 126 38 117 114 120 6 117 114 165 5 114 165 168 5 111 105 114 5 108 105 111 41 108 105 114 5 105 114 117 5 102 105 108 6 102 105 111 6 273 270 276 3 267 264 270 5 267 264 279 6 264 270 273 7 264 270 276 7 252 249 255 9 246 249 252 11 246 249 255 11 243 240 246 13 234 240 243 18 225 222 228 25 219 222 225 29 216 213 219 33 216 213 270 34 213 270 273 7 213 270 276 7 210 213 216 38 207 204 210 6 207 204 264 5 204 264 267 5 201 195 204 5 198 195 201 41 198 195 204 5 195 204 207 5 192 195 198 6 192 195 201 6 369 366 372 3 363 360 366 5 363 360 375 6 360 366 369 7 360 366 372 7 351 348 354 18 342 348 351 18 336 330 339 3 333 330 336 3 333 330 339 3 327 330 333 63 327 330 336 63 327 330 339 63 324 321 327 50 318 321 324 54 315 312 318 33 315 312 366 34 312 366 369 7 312 366 372 7 309 312 315 38 306 303 309 6 306 303 360 5 303 360 363 5 300 294 303 5 297 294 300 41 297 294 303 5 294 303 306 5 291 294 297 6 291 294 300 6 465 462 468 3 459 456 462 5 459 456 471 6 456 462 465 7 456 462 468 7 447 444 450 18 438 444 447 18 432 426 435 3 429 426 432 3 429 426 435 3 423 426 429 63 423 426 432 63 423 426 435 63 420 417 423 50 414 417 420 54 411 408 414 33 411 408 462 34 408 462 465 7 408 462 468 7 405 408 411 38 402 399 405 6 402 399 456 5 399 456 459 5 396 390 399 5 393 390 396 41 393 390 399 5 390 399 402 5 387 390 393 6 387 390 396 6 561 558 564 3 555 552 558 5 555 552 567 6 552 558 561 7 552 558 564 7 543 540 546 69 537 540 543 69 531 528 534 9 525 528 531 11 525 528 534 11 516 513 519 25 510 513 516 29 507 504 510 33 507 504 558 34 504 558 561 7 504 558 564 7 501 504 507 38 498 495 501 6 498 495 552 5 495 552 555 5 492 486 495 5 489 486 492 41 489 486 495 5 486 495 498 5 483 486 489 6 483 486 492 6 657 654 660 3 651 648 654 5 651 648 663 6 648 654 657 7 648 654 660 7 639 636 642 69 633 636 639 69 627 624 630 9 621 624 627 11 621 624 630 11 612 609 615 25 606 609 612 29 603 600 606 33 603 600 654 34 600 654 657 7 600 654 660 7 597 600 603 38 594 591 597 6 594 591 648 5 591 648 651 5 588 582 591 5 585 582 588 41 585 582 591 5 582 591 594 5 579 582 585 6 579 582 588 6 747 744 750 3 741 738 744 5 741 738 753 6 738 744 747 7 738 744 750 7 723 720 726 9 717 720 723 11 717 720 726 11 714 711 717 47 708 705 711 50 705 711 714 52 702 705 708 54 699 696 702 33 699 696 744 34 696 744 747 7 696 744 750 7 693 696 699 38 690 687 693 6 690 687 738 5 687 738 741 5 684 678 687 5 681 678 684 41 681 678 687 5 678 687 690 5 675 678 681 6 675 678 684 6 846 843 849 3 840 837 843 5 840 837 852 6 837 843 846 7 837 843 849 7 825 822 828 9 819 822 825 11 819 822 828 11 816 813 819 13 807 813 816 18 798 795 801 25 792 795 798 29 789 786 792 33 789 786 843 34 786 843 846 7 786 843 849 7 783 786 789 38 780 777 783 6 780 777 837 5 777 837 840 5 774 768 777 5 771 768 774 41 771 768 777 5 768 777 780 5 765 768 771 6 765 768 774 6 936 933 939 3 930 927 933 5 930 927 942 42 927 933 936 7 927 933 939 7 927 942 945 44 912 909 915 9 906 909 912 11 906 909 915 11 903 900 906 47 897 894 900 50 894 900 903 52 891 894 897 54 888 885 891 33 888 885 933 34 885 933 936 7 885 933 939 7 882 885 888 38 879 876 882 6 879 876 927 5 876 927 930 5 873 867 876 5 870 867 873 41 870 867 876 5 867 876 879 5 864 867 870 6 864 867 873 6 1032 1029 1035 3 1026 1023 1029 5 1026 1023 1038 6 1023 1029 1032 7 1023 1029 1035 7 1011 1008 1014 9 1005 1008 1011 11 1005 1008 1014 11 1002 999 1005 13 993 999 1002 18 984 981 987 25 978 981 984 29 975 972 978 33 975 972 1029 34 972 1029 1032 7 972 1029 1035 7 969 972 975 38 966 963 969 6 966 963 1023 5 963 1023 1026 5 960 954 963 5 957 954 960 41 957 954 963 5 954 963 966 5 951 954 957 42 951 954 960 42 948 951 954 44 1122 1119 1125 3 1116 1113 1119 5 1116 1113 1128 6 1113 1119 1122 7 1113 1119 1125 7 1098 1095 1101 9 1092 1095 1098 11 1092 1095 1101 11 1089 1086 1092 47 1083 1080 1086 50 1080 1086 1089 52 1077 1080 1083 54 1074 1071 1077 33 1074 1071 1119 34 1071 1119 1122 7 1071 1119 1125 7 1068 1071 1074 38 1065 1062 1068 6 1065 1062 1113 5 1062 1113 1116 5 1059 1053 1062 5 1056 1053 1059 41 1056 1053 1062 5 1053 1062 1065 5 1050 1053 1056 6 1050 1053 1059 6 1221 1218 1224 3 1215 1212 1218 5 1215 1212 1227 6 1212 1218 1221 7 1212 1218 1224 7 1200 1197 1203 9 1194 1197 1200 11 1194 1197 1203 11 1191 1188 1194 13 1182 1188 1191 18 1173 1170 1176 25 1167 1170 1173 29 1164 1161 1167 33 1164 1161 1218 34 1161 1218 1221 7 1161 1218 1224 7 1158 1161 1164 38 1155 1152 1158 6 1155 1152 1212 5 1152 1212 1215 5 1149 1143 1152 5 1146 1143 1149 41 1146 1143 1152 5 1143 1152 1155 5 1140 1143 1146 6 1140 1143 1149 6 1317 1314 1320 3 1311 1308 1314 5 1311 1308 1323 6 1308 1314 1317 7 1308 1314 1320 7 1299 1296 1302 18 1290 1296 1299 18 1284 1278 1287 3 1281 1278 1284 3 1281 1278 1287 3 1275 1278 1281 63 1275 1278 1284 63 1275 1278 1287 63 1272 1269 1275 50 1266 1269 1272 54 1263 1260 1266 33 1263 1260 1314 34 1260 1314 1317 7 1260 1314 1320 7 1257 1260 1263 38 1254 1251 1257 6 1254 1251 1308 5 1251 1308 1311 5 1248 1242 1251 5 1245 1242 1248 41 1245 1242 1251 5 1242 1251 1254 5 1239 1242 1245 6 1239 1242 1248 6 1413 1410 1416 3 1407 1404 1410 5 1407 1404 1419 6 1404 1410 1413 7 1404 1410 1416 7 1395 1392 1398 18 1386 1392 1395 18 1380 1374 1383 3 1377 1374 1380 3 1377 1374 1383 3 1371 1374 1377 63 1371 1374 1380 63 1371 1374 1383 63 1368 1365 1371 50 1362 1365 1368 54 1359 1356 1362 33 1359 1356 1410 34 1356 1410 1413 7 1356 1410 1416 7 1353 1356 1359 38 1350 1347 1353 6 1350 1347 1404 5 1347 1404 1407 5 1344 1338 1347 5 1341 1338 1344 41 1341 1338 1347 5 1338 1347 1350 5 1335 1338 1341 6 1335 1338 1344 6 1509 1506 1512 3 1503 1500 1506 5 1503 1500 1515 6 1500 1506 1509 7 1500 1506 1512 7 1491 1488 1494 69 1485 1488 1491 69 1479 1476 1482 9 1473 1476 1479 11 1473 1476 1482 11 1464 1461 1467 25 1458 1461 1464 29 1455 1452 1458 33 1455 1452 1506 34 1452 1506 1509 7 1452 1506 1512 7 1449 1452 1455 38 1446 1443 1449 6 1446 1443 1500 5 1443 1500 1503 5 1440 1434 1443 5 1437 1434 1440 41 1437 1434 1443 5 1434 1443 1446 5 1431 1434 1437 6 1431 1434 1440 6 1605 1602 1608 3 1599 1596 1602 5 1599 1596 1611 6 1596 1602 1605 7 1596 1602 1608 7 1587 1584 1590 69 1581 1584 1587 69 1575 1572 1578 9 1569 1572 1575 11 1569 1572 1578 11 1560 1557 1563 25 1554 1557 1560 29 1551 1548 1554 33 1551 1548 1602 34 1548 1602 1605 7 1548 1602 1608 7 1545 1548 1551 38 1542 1539 1545 6 1542 1539 1596 5 1539 1596 1599 5 1536 1530 1539 5 1533 1530 1536 41 1533 1530 1539 5 1530 1539 1542 5 1527 1530 1533 6 1527 1530 1536 6 1695 1692 1698 3 1689 1686 1692 5 1689 1686 1701 6 1686 1692 1695 7 1686 1692 1698 7 1671 1668 1674 9 1665 1668 1671 11 1665 1668 1674 11 1662 1659 1665 47 1656 1653 1659 50 1653 1659 1662 52 1650 1653 1656 54 1647 1644 1650 33 1647 1644 1692 34 1644 1692 1695 7 1644 1692 1698 7 1641 1644 1647 38 1638 1635 1641 6 1638 1635 1686 5 1635 1686 1689 5 1632 1626 1635 5 1629 1626 1632 41 1629 1626 1635 5 1626 1635 1638 5 1623 1626 1629 6 1623 1626 1632 6 1794 1791 1797 3 1788 1785 1791 5 1788 1785 1800 6 1785 1791 1794 7 1785 1791 1797 7 1773 1770 1776 9 1767 1770 1773 11 1767 1770 1776 11 1764 1761 1767 13 1755 1761 1764 18 1746 1743 1749 25 1740 1743 1746 29 1737 1734 1740 33 1737 1734 1791 34 1734 1791 1794 7 1734 1791 1797 7 1731 1734 1737 38 1728 1725 1731 6 1728 1725 1785 5 1725 1785 1788 5 1722 1716 1725 5 1719 1716 1722 41 1719 1716 1725 5 1716 1725 1728 5 1713 1716 1719 6 1713 1716 1722 6 1884 1881 1887 3 1878 1875 1881 5 1878 1875 1890 42 1875 1881 1884 7 1875 1881 1887 7 1875 1890 1893 44 1860 1857 1863 9 1854 1857 1860 11 1854 1857 1863 11 1851 1848 1854 47 1845 1842 1848 50 1842 1848 1851 52 1839 1842 1845 54 1836 1833 1839 33 1836 1833 1881 34 1833 1881 1884 7 1833 1881 1887 7 1830 1833 1836 38 1827 1824 1830 6 1827 1824 1875 5 1824 1875 1878 5 1821 1815 1824 5 1818 1815 1821 41 1818 1815 1824 5 1815 1824 1827 5 1812 1815 1818 6 1812 1815 1821 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 96 1 90 93 99 1 90 93 102 2 81 75 90 4 75 90 93 8 60 57 69 10 57 69 72 12 51 57 60 14 51 57 69 15 48 45 51 16 45 42 72 17 45 51 57 19 42 45 48 20 42 45 51 21 42 72 69 22 39 42 45 23 39 42 72 24 33 30 72 26 33 39 42 27 30 24 81 28 30 33 39 30 30 72 42 31 30 72 69 32 24 30 33 35 24 30 72 36 24 81 75 37 21 15 75 4 21 24 30 39 21 24 81 4 15 21 24 40 15 75 81 37 15 75 90 4 6 15 21 4 6 15 75 37 3 6 15 43 180 183 186 1 180 183 189 1 180 183 192 2 171 165 180 4 165 180 183 8 156 159 162 45 147 144 156 10 144 156 159 46 138 144 147 48 138 144 156 49 132 129 159 51 132 138 144 53 129 123 171 28 129 132 138 55 129 159 156 56 129 159 162 57 123 129 132 58 123 129 159 59 123 171 165 37 120 114 165 4 120 123 129 39 120 123 171 4 114 120 123 40 114 165 171 37 114 165 180 4 105 114 120 4 105 114 165 37 102 105 114 4 99 93 102 1 96 93 99 60 96 93 102 1 93 102 105 8 279 282 285 1 279 282 288 1 279 282 291 2 270 264 279 4 264 279 282 8 249 246 258 10 246 258 261 12 240 246 249 14 240 246 258 15 237 234 240 16 234 231 261 17 234 240 246 19 231 234 237 20 231 234 240 21 231 261 258 22 228 231 234 23 228 231 261 24 222 219 261 26 222 228 231 27 219 213 270 28 219 222 228 30 219 261 231 31 219 261 258 32 213 219 222 35 213 219 261 36 213 270 264 37 210 204 264 4 210 213 219 39 210 213 270 4 204 210 213 40 204 264 270 37 204 264 279 4 195 204 210 4 195 204 264 37 192 195 204 4 189 183 192 1 186 183 189 60 186 183 192 1 183 192 195 8 375 378 381 1 375 378 384 1 375 378 387 2 366 360 375 4 360 375 378 8 348 354 357 16 345 342 348 16 342 348 354 61 330 327 342 62 327 342 345 64 327 342 348 65 321 318 354 51 321 327 330 66 321 327 342 67 318 312 366 28 318 321 327 55 318 354 348 68 318 354 357 57 312 318 321 58 312 318 354 59 312 366 360 37 309 303 360 4 309 312 318 39 309 312 366 4 303 309 312 40 303 360 366 37 303 360 375 4 294 303 309 4 294 303 360 37 291 294 303 4 288 282 291 1 285 282 288 60 285 282 291 1 282 291 294 8 471 474 477 1 471 474 480 1 471 474 483 2 462 456 471 4 456 471 474 8 444 450 453 16 441 438 444 16 438 444 450 61 426 423 438 62 423 438 441 64 423 438 444 65 417 414 450 51 417 423 426 66 417 423 438 67 414 408 462 28 414 417 423 55 414 450 444 68 414 450 453 57 408 414 417 58 408 414 450 59 408 462 456 37 405 399 456 4 405 408 414 39 405 408 462 4 399 405 408 40 399 456 462 37 399 456 471 4 390 399 405 4 390 399 456 37 387 390 399 4 384 378 387 1 381 378 384 60 381 378 387 1 378 387 390 8 567 570 573 1 567 570 576 1 567 570 579 2 558 552 567 4 552 567 570 8 540 546 549 70 537 540 546 71 528 525 537 10 525 522 549 72 525 537 540 73 522 525 528 74 522 525 537 75 522 549 546 22 519 522 525 76 519 522 549 24 513 510 549 26 513 519 522 27 510 504 558 28 510 513 519 30 510 549 522 31 510 549 546 32 504 510 513 35 504 510 549 36 504 558 552 37 501 495 552 4 501 504 510 39 501 504 558 4 495 501 504 40 495 552 558 37 495 552 567 4 486 495 501 4 486 495 552 37 483 486 495 4 480 474 483 1 477 474 480 60 477 474 483 1 474 483 486 8 663 666 669 1 663 666 672 1 663 666 675 2 654 648 663 4 648 663 666 8 636 642 645 70 633 636 642 71 624 621 633 10 621 618 645 72 621 633 636 73 618 621 624 74 618 621 633 75 618 645 642 22 615 618 621 76 615 618 645 24 609 606 645 26 609 615 618 27 606 600 654 28 606 609 615 30 606 645 618 31 606 645 642 32 600 606 609 35 600 606 645 36 600 654 648 37 597 591 648 4 597 600 606 39 597 600 654 4 591 597 600 40 591 648 654 37 591 648 663 4 582 591 597 4 582 591 648 37 579 582 591 4 576 570 579 1 573 570 576 60 573 570 579 1 570 579 582 8 753 756 759 1 753 756 762 1 753 756 765 2 744 738 753 4 738 753 756 8 729 732 735 45 720 717 729 10 717 729 732 46 711 717 720 48 711 717 729 49 705 702 732 51 705 711 717 53 702 696 744 28 702 705 711 55 702 732 729 56 702 732 735 57 696 702 705 58 696 702 732 59 696 744 738 37 693 687 738 4 693 696 702 39 693 696 744 4 687 693 696 40 687 738 744 37 687 738 753 4 678 687 693 4 678 687 738 37 675 678 687 4 672 666 675 1 669 666 672 60 669 666 675 1 666 675 678 8 852 855 858 1 852 855 861 1 852 855 864 2 843 837 852 4 837 852 855 8 822 819 831 10 819 831 834 12 813 819 822 14 813 819 831 15 810 807 813 16 807 804 834 17 807 813 819 19 804 807 810 20 804 807 813 21 804 834 831 22 801 804 807 23 801 804 834 24 795 792 834 26 795 801 804 27 792 786 843 28 792 795 801 30 792 834 804 31 792 834 831 32 786 792 795 35 786 792 834 36 786 843 837 37 783 777 837 4 783 786 792 39 783 786 843 4 777 783 786 40 777 837 843 37 777 837 852 4 768 777 783 4 768 777 837 37 765 768 777 4 762 756 765 1 759 756 762 60 759 756 765 1 756 765 768 8 933 927 942 43 918 921 924 45 909 906 918 10 906 918 921 46 900 906 909 48 900 906 918 49 894 891 921 51 894 900 906 53 891 885 933 28 891 894 900 55 891 921 918 56 891 921 924 57 885 891 894 58 885 891 921 59 885 933 927 37 882 876 927 4 882 885 891 39 882 885 933 4 876 882 885 40 876 927 933 37 876 927 942 43 867 876 882 4 867 876 927 37 864 867 876 4 861 855 864 1 858 855 861 60 858 855 864 1 855 864 867 8 1038 1041 1044 1 1038 1041 1047 1 1038 1041 1050 2 1029 1023 1038 4 1023 1038 1041 8 1008 1005 1017 10 1005 1017 1020 12 999 1005 1008 14 999 1005 1017 15 996 993 999 16 993 990 1020 17 993 999 1005 19 990 993 996 20 990 993 999 21 990 1020 1017 22 987 990 993 23 987 990 1020 24 981 978 1020 26 981 987 990 27 978 972 1029 28 978 981 987 30 978 1020 990 31 978 1020 1017 32 972 978 981 35 972 978 1020 36 972 1029 1023 37 969 963 1023 4 969 972 978 39 969 972 1029 4 963 969 972 40 963 1023 1029 37 963 1023 1038 4 954 963 969 4 954 963 1023 37 951 954 963 43 1128 1131 1134 1 1128 1131 1137 1 1128 1131 1140 2 1119 1113 1128 4 1113 1128 1131 8 1104 1107 1110 45 1095 1092 1104 10 1092 1104 1107 46 1086 1092 1095 48 1086 1092 1104 49 1080 1077 1107 51 1080 1086 1092 53 1077 1071 1119 28 1077 1080 1086 55 1077 1107 1104 56 1077 1107 1110 57 1071 1077 1080 58 1071 1077 1107 59 1071 1119 1113 37 1068 1062 1113 4 1068 1071 1077 39 1068 1071 1119 4 1062 1068 1071 40 1062 1113 1119 37 1062 1113 1128 4 1053 1062 1068 4 1053 1062 1113 37 1050 1053 1062 4 1047 1041 1050 1 1044 1041 1047 60 1044 1041 1050 1 1041 1050 1053 8 1227 1230 1233 1 1227 1230 1236 1 1227 1230 1239 2 1218 1212 1227 4 1212 1227 1230 8 1197 1194 1206 10 1194 1206 1209 12 1188 1194 1197 14 1188 1194 1206 15 1185 1182 1188 16 1182 1179 1209 17 1182 1188 1194 19 1179 1182 1185 20 1179 1182 1188 21 1179 1209 1206 22 1176 1179 1182 23 1176 1179 1209 24 1170 1167 1209 26 1170 1176 1179 27 1167 1161 1218 28 1167 1170 1176 30 1167 1209 1179 31 1167 1209 1206 32 1161 1167 1170 35 1161 1167 1209 36 1161 1218 1212 37 1158 1152 1212 4 1158 1161 1167 39 1158 1161 1218 4 1152 1158 1161 40 1152 1212 1218 37 1152 1212 1227 4 1143 1152 1158 4 1143 1152 1212 37 1140 1143 1152 4 1137 1131 1140 1 1134 1131 1137 60 1134 1131 1140 1 1131 1140 1143 8 1323 1326 1329 1 1323 1326 1332 1 1323 1326 1335 2 1314 1308 1323 4 1308 1323 1326 8 1296 1302 1305 16 1293 1290 1296 16 1290 1296 1302 61 1278 1275 1290 62 1275 1290 1293 64 1275 1290 1296 65 1269 1266 1302 51 1269 1275 1278 66 1269 1275 1290 67 1266 1260 1314 28 1266 1269 1275 55 1266 1302 1296 68 1266 1302 1305 57 1260 1266 1269 58 1260 1266 1302 59 1260 1314 1308 37 1257 1251 1308 4 1257 1260 1266 39 1257 1260 1314 4 1251 1257 1260 40 1251 1308 1314 37 1251 1308 1323 4 1242 1251 1257 4 1242 1251 1308 37 1239 1242 1251 4 1236 1230 1239 1 1233 1230 1236 60 1233 1230 1239 1 1230 1239 1242 8 1419 1422 1425 1 1419 1422 1428 1 1419 1422 1431 2 1410 1404 1419 4 1404 1419 1422 8 1392 1398 1401 16 1389 1386 1392 16 1386 1392 1398 61 1374 1371 1386 62 1371 1386 1389 64 1371 1386 1392 65 1365 1362 1398 51 1365 1371 1374 66 1365 1371 1386 67 1362 1356 1410 28 1362 1365 1371 55 1362 1398 1392 68 1362 1398 1401 57 1356 1362 1365 58 1356 1362 1398 59 1356 1410 1404 37 1353 1347 1404 4 1353 1356 1362 39 1353 1356 1410 4 1347 1353 1356 40 1347 1404 1410 37 1347 1404 1419 4 1338 1347 1353 4 1338 1347 1404 37 1335 1338 1347 4 1332 1326 1335 1 1329 1326 1332 60 1329 1326 1335 1 1326 1335 1338 8 1515 1518 1521 1 1515 1518 1524 1 1515 1518 1527 2 1506 1500 1515 4 1500 1515 1518 8 1488 1494 1497 70 1485 1488 1494 71 1476 1473 1485 10 1473 1470 1497 72 1473 1485 1488 73 1470 1473 1476 74 1470 1473 1485 75 1470 1497 1494 22 1467 1470 1473 76 1467 1470 1497 24 1461 1458 1497 26 1461 1467 1470 27 1458 1452 1506 28 1458 1461 1467 30 1458 1497 1470 31 1458 1497 1494 32 1452 1458 1461 35 1452 1458 1497 36 1452 1506 1500 37 1449 1443 1500 4 1449 1452 1458 39 1449 1452 1506 4 1443 1449 1452 40 1443 1500 1506 37 1443 1500 1515 4 1434 1443 1449 4 1434 1443 1500 37 1431 1434 1443 4 1428 1422 1431 1 1425 1422 1428 60 1425 1422 1431 1 1422 1431 1434 8 1611 1614 1617 1 1611 1614 1620 1 1611 1614 1623 2 1602 1596 1611 4 1596 1611 1614 8 1584 1590 1593 70 1581 1584 1590 71 1572 1569 1581 10 1569 1566 1593 72 1569 1581 1584 73 1566 1569 1572 74 1566 1569 1581 75 1566 1593 1590 22 1563 1566 1569 76 1563 1566 1593 24 1557 1554 1593 26 1557 1563 1566 27 1554 1548 1602 28 1554 1557 1563 30 1554 1593 1566 31 1554 1593 1590 32 1548 1554 1557 35 1548 1554 1593 36 1548 1602 1596 37 1545 1539 1596 4 1545 1548 1554 39 1545 1548 1602 4 1539 1545 1548 40 1539 1596 1602 37 1539 1596 1611 4 1530 1539 1545 4 1530 1539 1596 37 1527 1530 1539 4 1524 1518 1527 1 1521 1518 1524 60 1521 1518 1527 1 1518 1527 1530 8 1701 1704 1707 1 1701 1704 1710 1 1701 1704 1713 2 1692 1686 1701 4 1686 1701 1704 8 1677 1680 1683 45 1668 1665 1677 10 1665 1677 1680 46 1659 1665 1668 48 1659 1665 1677 49 1653 1650 1680 51 1653 1659 1665 53 1650 1644 1692 28 1650 1653 1659 55 1650 1680 1677 56 1650 1680 1683 57 1644 1650 1653 58 1644 1650 1680 59 1644 1692 1686 37 1641 1635 1686 4 1641 1644 1650 39 1641 1644 1692 4 1635 1641 1644 40 1635 1686 1692 37 1635 1686 1701 4 1626 1635 1641 4 1626 1635 1686 37 1623 1626 1635 4 1620 1614 1623 1 1617 1614 1620 60 1617 1614 1623 1 1614 1623 1626 8 1800 1803 1806 1 1800 1803 1809 1 1800 1803 1812 2 1791 1785 1800 4 1785 1800 1803 8 1770 1767 1779 10 1767 1779 1782 12 1761 1767 1770 14 1761 1767 1779 15 1758 1755 1761 16 1755 1752 1782 17 1755 1761 1767 19 1752 1755 1758 20 1752 1755 1761 21 1752 1782 1779 22 1749 1752 1755 23 1749 1752 1782 24 1743 1740 1782 26 1743 1749 1752 27 1740 1734 1791 28 1740 1743 1749 30 1740 1782 1752 31 1740 1782 1779 32 1734 1740 1743 35 1734 1740 1782 36 1734 1791 1785 37 1731 1725 1785 4 1731 1734 1740 39 1731 1734 1791 4 1725 1731 1734 40 1725 1785 1791 37 1725 1785 1800 4 1716 1725 1731 4 1716 1725 1785 37 1713 1716 1725 4 1710 1704 1713 1 1707 1704 1710 60 1707 1704 1713 1 1704 1713 1716 8 1881 1875 1890 43 1866 1869 1872 45 1857 1854 1866 10 1854 1866 1869 46 1848 1854 1857 48 1848 1854 1866 49 1842 1839 1869 51 1842 1848 1854 53 1839 1833 1881 28 1839 1842 1848 55 1839 1869 1866 56 1839 1869 1872 57 1833 1839 1842 58 1833 1839 1869 59 1833 1881 1875 37 1830 1824 1875 4 1830 1833 1839 39 1830 1833 1881 4 1824 1830 1833 40 1824 1875 1881 37 1824 1875 1890 43 1815 1824 1830 4 1815 1824 1875 37 1812 1815 1824 4 1809 1803 1812 1 1806 1803 1809 60 1806 1803 1812 1 1803 1812 1815 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 87 81 75 90 3 84 81 75 90 3 78 75 81 84 3 78 75 81 87 3 78 75 90 93 4 66 60 57 69 6 63 60 57 69 6 54 51 57 60 8 54 51 57 69 8 51 57 60 63 6 51 57 60 66 6 48 45 51 54 10 42 45 51 54 10 36 33 30 72 13 36 33 39 42 14 30 24 81 84 3 30 24 81 87 3 27 24 30 33 5 27 24 30 72 5 27 24 81 75 3 27 24 81 84 3 27 24 81 87 3 24 30 33 36 13 24 81 75 78 3 21 15 75 78 3 21 24 81 84 3 21 24 81 87 3 18 15 21 24 4 18 15 75 78 3 18 15 75 81 3 18 15 75 90 3 15 21 24 27 4 15 75 81 84 3 15 75 81 87 3 12 6 15 18 3 12 6 15 21 3 12 6 15 75 3 9 6 15 18 3 9 6 15 21 3 9 6 15 75 3 6 15 75 78 3 3 6 15 18 3 0 3 6 9 23 0 3 6 12 23 0 3 6 15 23 177 171 165 180 3 174 171 165 180 3 168 165 171 174 3 168 165 171 177 3 168 165 180 183 4 153 147 144 156 6 150 147 144 156 6 141 138 144 147 16 141 138 144 156 16 138 144 147 150 6 138 144 147 153 6 135 132 129 159 25 135 132 138 141 26 135 132 138 144 26 129 123 171 174 3 129 123 171 177 3 129 132 138 141 26 126 123 129 132 5 126 123 129 159 5 126 123 171 165 3 126 123 171 174 3 126 123 171 177 3 123 129 132 135 25 123 171 165 168 3 120 114 165 168 3 120 123 171 174 3 120 123 171 177 3 117 114 120 123 4 117 114 165 168 3 117 114 165 171 3 117 114 165 180 3 114 120 123 126 4 114 165 171 174 3 114 165 171 177 3 111 105 114 117 3 111 105 114 120 3 111 105 114 165 3 108 105 114 117 3 108 105 114 120 3 108 105 114 165 3 105 114 165 168 3 102 105 114 117 3 93 102 105 108 4 93 102 105 111 4 276 270 264 279 3 273 270 264 279 3 267 264 270 273 3 267 264 270 276 3 267 264 279 282 4 255 249 246 258 6 252 249 246 258 6 243 240 246 249 8 243 240 246 258 8 240 246 249 252 6 240 246 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