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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 1.20010000E+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 1.20010000E+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 1.20010000E+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 8 10 8 7 11 11 7 8 12 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 5 14 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 7 11 11 7 8 15 7 8 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 7 11 11 7 8 15 7 8 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 3 13 13 13 8 12 7 11 8 12 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 3 13 13 13 8 12 7 11 8 12 3 4 3 13 13 5 14 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 5 14 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 5 14 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 7 11 11 7 8 15 7 8 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 7 11 11 7 8 15 7 8 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 3 13 13 13 8 12 7 11 8 12 3 4 3 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 9 8 3 13 13 13 8 12 7 11 8 12 3 4 3 13 13 5 14 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 5 14 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 13 13 5 14 12 12 5 3 4 4 3 4 5 3 6 7 8 15 7 8 8 12 7 11 8 7 11 11 7 8 3 4 3 13 13 2 1 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 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 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 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 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 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 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 6 5 4 2 1 1 1 5 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 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 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 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 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 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 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) DC5 DG DC DG DA DA DT DT DC DG DC DG3 DC5 DG DC DG DA DA DT DT DC DG DC DG3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 29 62 92 125 157 189 221 253 283 316 346 380 408 441 471 504 536 568 600 632 662 695 725 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 3.40000000E+02 3.40000000E+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 3.10000000E+02 3.20000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 5.53000000E+02 4.61000000E+02 4.34000000E+02 4.27000000E+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 3.20000000E+02 5.25000000E+02 3.67000000E+02 5.02000000E+02 4.69000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 3.17000000E+02 4.10000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 1.09000000E+00 1.09000000E+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 1.52600000E+00 1.41000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 9.60000000E-01 1.35400000E+00 1.01000000E+00 1.38100000E+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 1.41000000E+00 1.48000000E+00 1.08000000E+00 1.32400000E+00 1.40400000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.51000000E+00 1.44400000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.41000000E+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 8.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+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 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 1.40000000E+02 1.00000000E+02 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+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 2.13802925E+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 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+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 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 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 2.09265067E+00 2.10312265E+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 2.14762857E+00 1.83957782E+00 1.81165254E+00 2.14762857E+00 1.98793087E+00 2.24798504E+00 2.20609712E+00 2.08916001E+00 1.91113635E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00 2.10661331E+00 2.07868803E+00 2.11533996E+00 2.01411082E+00 2.11533996E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.85181000E-01 1.25653100E+00 3.54858000E-01 1.55555556E-01 1.07993300E+00 3.19017000E-01 5.48360000E-02 3.83333333E-01 2.50000000E-01 3.21859000E-01 5.44600000E-01 7.97144000E-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 1.20000000E+00 1.17500000E+00 1.44000000E-01 1.03000000E+00 1.52000000E+00 2.60000000E-01 2.50000000E-01 0.00000000E+00 6.50000000E-01 3.83000000E-01 1.20000000E+00 9.00000000E-01 1.60000000E-01 1.17804000E+00 9.21020000E-02 9.62830000E-01 1.66666667E-01 1.50000000E+00 3.00000000E+00 1.35000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 8.10000000E-01 1.73000000E+00 4.40000000E-01 6.80000000E+00 3.50000000E+00 9.10000000E-01 1.91000000E+00 4.10000000E-01 2.17500000E+00 1.15000000E+00 3.80000000E-01 3.00000000E-01 9.90000000E-01 1.67000000E+00 1.70000000E-01 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+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 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 5.54929070E-01 6.14285649E+00 6.23514744E+00 0.00000000E+00 5.19698240E+00 3.50131437E+00 2.64638419E+00 0.00000000E+00 0.00000000E+00 1.15045137E+00 9.53800156E-02 5.15662653E+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 5.62711845E+00 0.00000000E+00 0.00000000E+00 3.22536984E+00 1.36135740E-01 3.65821168E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.71079385E-01 -3.89208590E-02 0.00000000E+00 3.33317067E+00 5.15976777E+00 6.07541257E+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 1.52716375E+00 6.98132000E-02 3.83623534E+00 3.14159400E+00 3.14159400E+00 2.09614133E+00 1.22173100E-02 3.93397382E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.28122040E+00 8.20305100E-02 3.68090097E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 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 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 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 5.34045360E+03 6.55825601E+03 1.07193646E+02 5.44261042E+04 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 1.90880272E+05 2.26202022E+05 8.41065839E+03 1.64263766E+06 2.54238516E+05 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 4.33325458E+03 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 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.81057616E+01 2.00642027E+01 2.59456373E+00 1.11805549E+02 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 2.04498832E+02 2.22617115E+02 4.34187588E+01 1.16041466E+03 2.38716853E+02 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 1.63092814E+01 1.87626421E+02 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 72 75 2 72 78 2 66 69 3 48 51 8 48 54 8 39 42 11 33 36 13 24 27 17 15 18 21 6 9 22 6 12 22 0 3 25 171 174 2 171 177 2 165 168 3 150 153 8 150 156 8 141 144 27 123 126 33 114 117 17 105 108 21 96 99 22 96 102 22 261 264 2 261 267 2 255 258 3 237 240 8 237 243 8 228 231 11 222 225 13 213 216 17 204 207 21 195 198 22 195 201 22 360 363 2 360 366 2 354 357 3 339 342 8 339 345 8 330 333 27 312 315 33 303 306 17 294 297 21 285 288 22 285 291 22 456 459 2 456 462 2 450 453 3 438 441 39 426 429 8 426 432 8 411 414 42 402 405 17 393 396 21 384 387 22 384 390 22 552 555 2 552 558 2 546 549 3 534 537 39 522 525 8 522 528 8 507 510 42 498 501 17 489 492 21 480 483 22 480 486 22 648 651 2 648 654 2 642 645 3 630 633 27 612 615 2 612 618 2 612 621 2 603 606 47 594 597 17 585 588 21 576 579 22 576 582 22 744 747 2 744 750 2 738 741 3 726 729 27 708 711 2 708 714 2 708 717 2 699 702 47 690 693 17 681 684 21 672 675 22 672 678 22 834 837 2 834 840 2 828 831 3 810 813 8 810 816 8 801 804 11 795 798 13 786 789 17 777 780 21 768 771 22 768 774 22 933 936 2 933 939 2 927 930 3 912 915 8 912 918 8 903 906 27 885 888 33 876 879 17 867 870 21 858 861 22 858 864 22 1023 1026 2 1023 1029 2 1017 1020 3 999 1002 8 999 1005 8 990 993 11 984 987 13 975 978 17 966 969 21 957 960 22 957 963 22 1131 1134 25 1122 1125 2 1122 1128 2 1116 1119 3 1101 1104 8 1101 1107 8 1092 1095 27 1074 1077 33 1065 1068 17 1056 1059 21 1047 1050 22 1047 1053 22 1209 1212 2 1209 1215 2 1203 1206 3 1185 1188 8 1185 1191 8 1176 1179 11 1170 1173 13 1161 1164 17 1152 1155 21 1143 1146 22 1143 1149 22 1137 1140 25 1308 1311 2 1308 1314 2 1302 1305 3 1287 1290 8 1287 1293 8 1278 1281 27 1260 1263 33 1251 1254 17 1242 1245 21 1233 1236 22 1233 1239 22 1398 1401 2 1398 1404 2 1392 1395 3 1374 1377 8 1374 1380 8 1365 1368 11 1359 1362 13 1350 1353 17 1341 1344 21 1332 1335 22 1332 1338 22 1497 1500 2 1497 1503 2 1491 1494 3 1476 1479 8 1476 1482 8 1467 1470 27 1449 1452 33 1440 1443 17 1431 1434 21 1422 1425 22 1422 1428 22 1593 1596 2 1593 1599 2 1587 1590 3 1575 1578 39 1563 1566 8 1563 1569 8 1548 1551 42 1539 1542 17 1530 1533 21 1521 1524 22 1521 1527 22 1689 1692 2 1689 1695 2 1683 1686 3 1671 1674 39 1659 1662 8 1659 1665 8 1644 1647 42 1635 1638 17 1626 1629 21 1617 1620 22 1617 1623 22 1785 1788 2 1785 1791 2 1779 1782 3 1767 1770 27 1749 1752 2 1749 1755 2 1749 1758 2 1740 1743 47 1731 1734 17 1722 1725 21 1713 1716 22 1713 1719 22 1881 1884 2 1881 1887 2 1875 1878 3 1863 1866 27 1845 1848 2 1845 1851 2 1845 1854 2 1836 1839 47 1827 1830 17 1818 1821 21 1809 1812 22 1809 1815 22 1971 1974 2 1971 1977 2 1965 1968 3 1947 1950 8 1947 1953 8 1938 1941 11 1932 1935 13 1923 1926 17 1914 1917 21 1905 1908 22 1905 1911 22 2070 2073 2 2070 2076 2 2064 2067 3 2049 2052 8 2049 2055 8 2040 2043 27 2022 2025 33 2013 2016 17 2004 2007 21 1995 1998 22 1995 2001 22 2160 2163 2 2160 2166 2 2154 2157 3 2136 2139 8 2136 2142 8 2127 2130 11 2121 2124 13 2112 2115 17 2103 2106 21 2094 2097 22 2094 2100 22 2268 2271 25 2259 2262 2 2259 2265 2 2253 2256 3 2238 2241 8 2238 2244 8 2229 2232 27 2211 2214 33 2202 2205 17 2193 2196 21 2184 2187 22 2184 2190 22 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 81 84 1 66 72 4 66 81 5 60 63 6 57 60 7 45 48 9 45 57 10 39 45 12 33 39 14 30 33 15 30 60 16 24 30 18 24 72 19 21 24 20 15 21 20 15 66 4 6 15 23 3 6 24 180 183 1 165 171 4 165 180 5 159 162 26 147 150 9 147 159 10 141 147 28 135 138 6 135 141 29 132 135 30 132 162 31 129 132 32 123 129 34 120 123 35 120 162 36 114 120 18 114 171 19 111 114 20 105 111 20 105 165 4 96 105 23 93 96 37 84 87 38 84 90 38 84 93 1 270 273 1 255 261 4 255 270 5 249 252 6 246 249 7 234 237 9 234 246 10 228 234 12 222 228 14 219 222 15 219 249 16 213 219 18 213 261 19 210 213 20 204 210 20 204 255 4 195 204 23 192 195 37 183 186 38 183 189 38 183 192 1 369 372 1 354 360 4 354 369 5 348 351 26 336 339 9 336 348 10 330 336 28 324 327 6 324 330 29 321 324 30 321 351 31 318 321 32 312 318 34 309 312 35 309 351 36 303 309 18 303 360 19 300 303 20 294 300 20 294 354 4 285 294 23 282 285 37 273 276 38 273 279 38 273 282 1 465 468 1 450 456 4 450 465 5 444 447 26 438 444 40 435 438 40 423 426 9 423 435 10 420 423 41 420 447 31 417 420 32 411 417 43 408 411 44 408 447 36 402 408 18 402 456 19 399 402 20 393 399 20 393 450 4 384 393 23 381 384 37 372 375 38 372 378 38 372 381 1 561 564 1 546 552 4 546 561 5 540 543 26 534 540 40 531 534 40 519 522 9 519 531 10 516 519 41 516 543 31 513 516 32 507 513 43 504 507 44 504 543 36 498 504 18 498 552 19 495 498 20 489 495 20 489 546 4 480 489 23 477 480 37 468 471 38 468 474 38 468 477 1 657 660 1 642 648 4 642 657 5 636 639 6 630 636 29 624 627 6 624 630 29 609 612 45 609 624 46 603 609 48 600 603 49 600 636 16 594 600 18 594 648 19 591 594 20 585 591 20 585 642 4 576 585 23 573 576 37 564 567 38 564 570 38 564 573 1 753 756 1 738 744 4 738 753 5 732 735 6 726 732 29 720 723 6 720 726 29 705 708 45 705 720 46 699 705 48 696 699 49 696 732 16 690 696 18 690 744 19 687 690 20 681 687 20 681 738 4 672 681 23 669 672 37 660 663 38 660 666 38 660 669 1 843 846 1 828 834 4 828 843 5 822 825 6 819 822 7 807 810 9 807 819 10 801 807 12 795 801 14 792 795 15 792 822 16 786 792 18 786 834 19 783 786 20 777 783 20 777 828 4 768 777 23 765 768 37 756 759 38 756 762 38 756 765 1 942 945 1 927 933 4 927 942 5 921 924 26 909 912 9 909 921 10 903 909 28 897 900 6 897 903 29 894 897 30 894 924 31 891 894 32 885 891 34 882 885 35 882 924 36 876 882 18 876 933 19 873 876 20 867 873 20 867 927 4 858 867 23 855 858 37 846 849 38 846 852 38 846 855 1 1032 1035 1 1017 1023 4 1017 1032 5 1011 1014 6 1008 1011 7 996 999 9 996 1008 10 990 996 12 984 990 14 981 984 15 981 1011 16 975 981 18 975 1023 19 972 975 20 966 972 20 966 1017 4 957 966 23 954 957 37 945 948 38 945 951 38 945 954 1 1116 1122 4 1116 1131 50 1110 1113 26 1098 1101 9 1098 1110 10 1092 1098 28 1086 1089 6 1086 1092 29 1083 1086 30 1083 1113 31 1080 1083 32 1074 1080 34 1071 1074 35 1071 1113 36 1065 1071 18 1065 1122 19 1062 1065 20 1056 1062 20 1056 1116 4 1047 1056 23 1044 1047 37 1035 1038 38 1035 1041 38 1035 1044 1 1218 1221 1 1203 1209 4 1203 1218 5 1197 1200 6 1194 1197 7 1182 1185 9 1182 1194 10 1176 1182 12 1170 1176 14 1167 1170 15 1167 1197 16 1161 1167 18 1161 1209 19 1158 1161 20 1152 1158 20 1152 1203 4 1143 1152 23 1140 1143 24 1317 1320 1 1302 1308 4 1302 1317 5 1296 1299 26 1284 1287 9 1284 1296 10 1278 1284 28 1272 1275 6 1272 1278 29 1269 1272 30 1269 1299 31 1266 1269 32 1260 1266 34 1257 1260 35 1257 1299 36 1251 1257 18 1251 1308 19 1248 1251 20 1242 1248 20 1242 1302 4 1233 1242 23 1230 1233 37 1221 1224 38 1221 1227 38 1221 1230 1 1407 1410 1 1392 1398 4 1392 1407 5 1386 1389 6 1383 1386 7 1371 1374 9 1371 1383 10 1365 1371 12 1359 1365 14 1356 1359 15 1356 1386 16 1350 1356 18 1350 1398 19 1347 1350 20 1341 1347 20 1341 1392 4 1332 1341 23 1329 1332 37 1320 1323 38 1320 1326 38 1320 1329 1 1506 1509 1 1491 1497 4 1491 1506 5 1485 1488 26 1473 1476 9 1473 1485 10 1467 1473 28 1461 1464 6 1461 1467 29 1458 1461 30 1458 1488 31 1455 1458 32 1449 1455 34 1446 1449 35 1446 1488 36 1440 1446 18 1440 1497 19 1437 1440 20 1431 1437 20 1431 1491 4 1422 1431 23 1419 1422 37 1410 1413 38 1410 1416 38 1410 1419 1 1602 1605 1 1587 1593 4 1587 1602 5 1581 1584 26 1575 1581 40 1572 1575 40 1560 1563 9 1560 1572 10 1557 1560 41 1557 1584 31 1554 1557 32 1548 1554 43 1545 1548 44 1545 1584 36 1539 1545 18 1539 1593 19 1536 1539 20 1530 1536 20 1530 1587 4 1521 1530 23 1518 1521 37 1509 1512 38 1509 1515 38 1509 1518 1 1698 1701 1 1683 1689 4 1683 1698 5 1677 1680 26 1671 1677 40 1668 1671 40 1656 1659 9 1656 1668 10 1653 1656 41 1653 1680 31 1650 1653 32 1644 1650 43 1641 1644 44 1641 1680 36 1635 1641 18 1635 1689 19 1632 1635 20 1626 1632 20 1626 1683 4 1617 1626 23 1614 1617 37 1605 1608 38 1605 1611 38 1605 1614 1 1794 1797 1 1779 1785 4 1779 1794 5 1773 1776 6 1767 1773 29 1761 1764 6 1761 1767 29 1746 1749 45 1746 1761 46 1740 1746 48 1737 1740 49 1737 1773 16 1731 1737 18 1731 1785 19 1728 1731 20 1722 1728 20 1722 1779 4 1713 1722 23 1710 1713 37 1701 1704 38 1701 1707 38 1701 1710 1 1890 1893 1 1875 1881 4 1875 1890 5 1869 1872 6 1863 1869 29 1857 1860 6 1857 1863 29 1842 1845 45 1842 1857 46 1836 1842 48 1833 1836 49 1833 1869 16 1827 1833 18 1827 1881 19 1824 1827 20 1818 1824 20 1818 1875 4 1809 1818 23 1806 1809 37 1797 1800 38 1797 1803 38 1797 1806 1 1980 1983 1 1965 1971 4 1965 1980 5 1959 1962 6 1956 1959 7 1944 1947 9 1944 1956 10 1938 1944 12 1932 1938 14 1929 1932 15 1929 1959 16 1923 1929 18 1923 1971 19 1920 1923 20 1914 1920 20 1914 1965 4 1905 1914 23 1902 1905 37 1893 1896 38 1893 1899 38 1893 1902 1 2079 2082 1 2064 2070 4 2064 2079 5 2058 2061 26 2046 2049 9 2046 2058 10 2040 2046 28 2034 2037 6 2034 2040 29 2031 2034 30 2031 2061 31 2028 2031 32 2022 2028 34 2019 2022 35 2019 2061 36 2013 2019 18 2013 2070 19 2010 2013 20 2004 2010 20 2004 2064 4 1995 2004 23 1992 1995 37 1983 1986 38 1983 1989 38 1983 1992 1 2169 2172 1 2154 2160 4 2154 2169 5 2148 2151 6 2145 2148 7 2133 2136 9 2133 2145 10 2127 2133 12 2121 2127 14 2118 2121 15 2118 2148 16 2112 2118 18 2112 2160 19 2109 2112 20 2103 2109 20 2103 2154 4 2094 2103 23 2091 2094 37 2082 2085 38 2082 2088 38 2082 2091 1 2253 2259 4 2253 2268 50 2247 2250 26 2235 2238 9 2235 2247 10 2229 2235 28 2223 2226 6 2223 2229 29 2220 2223 30 2220 2250 31 2217 2220 32 2211 2217 34 2208 2211 35 2208 2250 36 2202 2208 18 2202 2259 19 2199 2202 20 2193 2199 20 2193 2253 4 2184 2193 23 2181 2184 37 2172 2175 38 2172 2178 38 2172 2181 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 75 72 78 3 69 66 72 5 69 66 81 6 66 72 75 7 66 72 78 7 51 48 54 10 45 48 51 12 45 48 54 12 42 39 45 14 36 33 39 17 33 39 42 19 30 33 36 22 27 24 30 26 27 24 72 27 24 72 75 31 24 72 78 31 21 24 27 33 18 15 21 36 18 15 66 37 15 66 69 5 12 6 15 40 9 6 12 41 9 6 15 40 6 15 18 42 3 6 9 45 3 6 12 45 0 3 6 47 174 171 177 3 168 165 171 5 168 165 180 6 165 171 174 7 165 171 177 7 153 150 156 10 147 150 153 12 147 150 156 12 144 141 147 49 135 141 144 54 126 123 129 61 120 123 126 64 117 114 120 26 117 114 171 27 114 171 174 31 114 171 177 31 111 114 117 33 108 105 111 36 108 105 165 37 105 165 168 5 102 96 105 40 99 96 102 41 99 96 105 40 96 105 108 42 93 96 99 70 93 96 102 70 264 261 267 3 258 255 261 5 258 255 270 6 255 261 264 7 255 261 267 7 240 237 243 10 234 237 240 12 234 237 243 12 231 228 234 14 225 222 228 17 222 228 231 19 219 222 225 22 216 213 219 26 216 213 261 27 213 261 264 31 213 261 267 31 210 213 216 33 207 204 210 36 207 204 255 37 204 255 258 5 201 195 204 40 198 195 201 41 198 195 204 40 195 204 207 42 192 195 198 70 192 195 201 70 363 360 366 3 357 354 360 5 357 354 369 6 354 360 363 7 354 360 366 7 342 339 345 10 336 339 342 12 336 339 345 12 333 330 336 49 324 330 333 54 315 312 318 61 309 312 315 64 306 303 309 26 306 303 360 27 303 360 363 31 303 360 366 31 300 303 306 33 297 294 300 36 297 294 354 37 294 354 357 5 291 285 294 40 288 285 291 41 288 285 294 40 285 294 297 42 282 285 288 70 282 285 291 70 459 456 462 3 453 450 456 5 453 450 465 6 450 456 459 7 450 456 462 7 441 438 444 74 435 438 441 74 429 426 432 10 423 426 429 12 423 426 432 12 414 411 417 82 408 411 414 85 405 402 408 26 405 402 456 27 402 456 459 31 402 456 462 31 399 402 405 33 396 393 399 36 396 393 450 37 393 450 453 5 390 384 393 40 387 384 390 41 387 384 393 40 384 393 396 42 381 384 387 70 381 384 390 70 555 552 558 3 549 546 552 5 549 546 561 6 546 552 555 7 546 552 558 7 537 534 540 74 531 534 537 74 525 522 528 10 519 522 525 12 519 522 528 12 510 507 513 82 504 507 510 85 501 498 504 26 501 498 552 27 498 552 555 31 498 552 558 31 495 498 501 33 492 489 495 36 492 489 546 37 489 546 549 5 486 480 489 40 483 480 486 41 483 480 489 40 480 489 492 42 477 480 483 70 477 480 486 70 651 648 654 3 645 642 648 5 645 642 657 6 642 648 651 7 642 648 654 7 633 630 636 54 624 630 633 54 618 612 621 3 615 612 618 3 615 612 621 3 609 612 615 90 609 612 618 90 609 612 621 90 606 603 609 93 600 603 606 97 597 594 600 26 597 594 648 27 594 648 651 31 594 648 654 31 591 594 597 33 588 585 591 36 588 585 642 37 585 642 645 5 582 576 585 40 579 576 582 41 579 576 585 40 576 585 588 42 573 576 579 70 573 576 582 70 747 744 750 3 741 738 744 5 741 738 753 6 738 744 747 7 738 744 750 7 729 726 732 54 720 726 729 54 714 708 717 3 711 708 714 3 711 708 717 3 705 708 711 90 705 708 714 90 705 708 717 90 702 699 705 93 696 699 702 97 693 690 696 26 693 690 744 27 690 744 747 31 690 744 750 31 687 690 693 33 684 681 687 36 684 681 738 37 681 738 741 5 678 672 681 40 675 672 678 41 675 672 681 40 672 681 684 42 669 672 675 70 669 672 678 70 837 834 840 3 831 828 834 5 831 828 843 6 828 834 837 7 828 834 840 7 813 810 816 10 807 810 813 12 807 810 816 12 804 801 807 14 798 795 801 17 795 801 804 19 792 795 798 22 789 786 792 26 789 786 834 27 786 834 837 31 786 834 840 31 783 786 789 33 780 777 783 36 780 777 828 37 777 828 831 5 774 768 777 40 771 768 774 41 771 768 777 40 768 777 780 42 765 768 771 70 765 768 774 70 936 933 939 3 930 927 933 5 930 927 942 6 927 933 936 7 927 933 939 7 915 912 918 10 909 912 915 12 909 912 918 12 906 903 909 49 897 903 906 54 888 885 891 61 882 885 888 64 879 876 882 26 879 876 933 27 876 933 936 31 876 933 939 31 873 876 879 33 870 867 873 36 870 867 927 37 867 927 930 5 864 858 867 40 861 858 864 41 861 858 867 40 858 867 870 42 855 858 861 70 855 858 864 70 1026 1023 1029 3 1020 1017 1023 5 1020 1017 1032 6 1017 1023 1026 7 1017 1023 1029 7 1002 999 1005 10 996 999 1002 12 996 999 1005 12 993 990 996 14 987 984 990 17 984 990 993 19 981 984 987 22 978 975 981 26 978 975 1023 27 975 1023 1026 31 975 1023 1029 31 972 975 978 33 969 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2172 2181 2184 73 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 78 72 66 81 4 75 72 66 81 4 69 66 72 75 4 69 66 72 78 4 69 66 81 84 8 54 48 45 57 14 51 48 45 57 14 42 39 45 48 17 42 39 45 57 17 39 45 48 51 14 39 45 48 54 14 36 33 30 60 18 36 33 39 42 19 36 33 39 45 19 30 24 72 75 4 30 24 72 78 4 30 33 39 42 19 27 24 30 33 13 27 24 30 60 13 27 24 72 66 4 27 24 72 75 4 27 24 72 78 4 24 30 33 36 18 24 72 66 69 4 21 15 66 69 4 21 24 72 75 28 21 24 -72 75 29 21 24 72 78 28 21 24 -72 78 29 18 15 21 24 8 18 15 66 69 4 18 15 66 72 4 18 15 66 81 4 15 21 24 27 8 15 66 72 75 4 15 66 72 78 4 12 6 15 18 4 12 6 15 21 28 12 6 15 66 34 9 6 15 18 4 9 6 15 21 28 9 6 15 66 34 6 15 66 69 4 3 6 15 18 28 0 3 6 9 38 0 3 6 12 38 0 3 6 15 38 177 171 165 180 4 174 171 165 180 4 168 165 171 174 4 168 165 171 177 4 168 165 180 183 8 156 150 147 159 14 153 150 147 159 14 144 141 147 150 39 144 141 147 159 39 141 147 150 153 14 141 147 150 156 14 138 135 141 144 41 132 135 141 144 41 126 123 120 162 44 126 123 129 132 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E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M M M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E E M M E E M M E E M E S 3 E B S E S 3 E E E B E B E B E M E B E E M M E E M M E E M E S 3 E B S E S 3 E E E B E B E B E M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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