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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 1.20100000E+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 1.20100000E+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 1.00800000E+00 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 2.29900000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 10 10 7 8 9 7 8 3 4 3 11 11 2 1 1 2 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 5 12 13 13 5 3 4 4 3 4 5 3 6 7 8 14 8 3 11 11 11 8 13 7 10 8 13 3 4 3 11 11 2 1 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 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 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 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 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 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 6 5 4 2 1 1 1 5 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 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 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 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 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 6 5 4 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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) DA5 DA DA DA DA DA DA DA DA DA3 DT5 DT DT DT DT DT DT DT DT DT3 Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 31 63 95 127 159 191 223 255 287 320 350 382 414 446 478 510 542 574 606 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 %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 3.67000000E+02 5.02000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.69000000E+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 5.25000000E+02 5.70000000E+02 4.34000000E+02 4.18000000E+02 3.17000000E+02 4.10000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+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 1.08000000E+00 1.32400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.40400000E+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 1.48000000E+00 1.22900000E+00 1.01000000E+00 1.38800000E+00 1.51000000E+00 1.44400000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+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 5.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+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 5.00000000E+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 1.40000000E+02 5.00000000E+01 8.00000000E+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 8.00000000E+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 2.01498349E+00 1.93731630E+00 2.25322103E+00 2.09439600E+00 2.08217869E+00 2.04727209E+00 2.09439600E+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 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 2.09265067E+00 2.03854544E+00 2.10486798E+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 2.11010397E+00 2.11533996E+00 2.05250808E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 2.50000000E-01 2.50000000E-01 3.83333333E-01 1.55555556E-01 0.00000000E+00 6.80000000E+00 3.50000000E+00 2.40000000E+00 4.80000000E+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 1.17500000E+00 1.44000000E-01 2.50000000E+00 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.66666667E-01 1.35000000E+00 0.00000000E+00 2.17500000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 1.15000000E+00 3.80000000E-01 3.00000000E-01 1.10000000E+00 1.00000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+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 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+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 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 0.00000000E+00 3.14159400E+00 3.14159400E+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 0.00000000E+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 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 4.90239937E+01 1.39982777E-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 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 8.41065839E+03 2.54238516E+05 6.02589390E+06 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 1.02595236E+03 5.44261042E+04 1.64263766E+06 3.79876399E+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 3.03448006E+03 6.63368273E+01 5.34045360E+03 1.90880272E+05 3.93690817E+04 3.76169105E+03 0.00000000E+00 1.10266668E+05 1.46262291E+05 9.32828112E+03 8.74378859E+04 6.41478454E+03 1.39188916E+05 1.29679981E+05 8.22002425E+03 3.36768587E+02 1.34121995E+04 3.58603764E+05 9.00460732E+04 9.88559492E+03 2.04815198E+04 %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 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 1.73473071E+00 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 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 4.34187588E+01 2.38716853E+02 2.19561270E+03 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 1.53505284E+01 1.11805549E+02 1.16041466E+03 5.64885984E+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 1.34932874E+01 2.01792524E+00 1.81057616E+01 2.04498832E+02 9.40124296E+01 1.50233639E+01 0.00000000E+00 1.03189022E+02 1.00918423E+02 1.56864859E+01 8.71188216E+01 1.30081605E+01 1.09916906E+02 8.94769186E+01 1.45582543E+01 2.98051038E+00 1.88093962E+01 1.83744716E+02 9.32045579E+01 1.59651924E+01 1.50643699E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 78 81 2 78 84 2 72 75 3 60 63 7 48 51 9 48 54 9 33 36 15 24 27 19 15 18 3 6 9 3 6 12 3 0 3 22 174 177 2 174 180 2 168 171 3 156 159 7 144 147 9 144 150 9 129 132 15 120 123 19 111 114 3 102 105 3 102 108 3 270 273 2 270 276 2 264 267 3 252 255 7 240 243 9 240 246 9 225 228 15 216 219 19 207 210 3 198 201 3 198 204 3 366 369 2 366 372 2 360 363 3 348 351 7 336 339 9 336 342 9 321 324 15 312 315 19 303 306 3 294 297 3 294 300 3 462 465 2 462 468 2 456 459 3 444 447 7 432 435 9 432 438 9 417 420 15 408 411 19 399 402 3 390 393 3 390 396 3 558 561 2 558 564 2 552 555 3 540 543 7 528 531 9 528 534 9 513 516 15 504 507 19 495 498 3 486 489 3 486 492 3 654 657 2 654 660 2 648 651 3 636 639 7 624 627 9 624 630 9 609 612 15 600 603 19 591 594 3 582 585 3 582 588 3 750 753 2 750 756 2 744 747 3 732 735 7 720 723 9 720 726 9 705 708 15 696 699 19 687 690 3 678 681 3 678 684 3 846 849 2 846 852 2 840 843 3 828 831 7 816 819 9 816 822 9 801 804 15 792 795 19 783 786 3 774 777 3 774 780 3 951 954 22 942 945 2 942 948 2 936 939 3 924 927 7 912 915 9 912 918 9 897 900 15 888 891 19 879 882 3 870 873 3 870 876 3 1035 1038 2 1035 1041 2 1029 1032 3 1017 1020 25 999 1002 2 999 1005 2 999 1008 2 990 993 29 981 984 19 972 975 3 963 966 3 963 969 3 957 960 22 1131 1134 2 1131 1137 2 1125 1128 3 1113 1116 25 1095 1098 2 1095 1101 2 1095 1104 2 1086 1089 29 1077 1080 19 1068 1071 3 1059 1062 3 1059 1065 3 1227 1230 2 1227 1233 2 1221 1224 3 1209 1212 25 1191 1194 2 1191 1197 2 1191 1200 2 1182 1185 29 1173 1176 19 1164 1167 3 1155 1158 3 1155 1161 3 1323 1326 2 1323 1329 2 1317 1320 3 1305 1308 25 1287 1290 2 1287 1293 2 1287 1296 2 1278 1281 29 1269 1272 19 1260 1263 3 1251 1254 3 1251 1257 3 1419 1422 2 1419 1425 2 1413 1416 3 1401 1404 25 1383 1386 2 1383 1389 2 1383 1392 2 1374 1377 29 1365 1368 19 1356 1359 3 1347 1350 3 1347 1353 3 1515 1518 2 1515 1521 2 1509 1512 3 1497 1500 25 1479 1482 2 1479 1485 2 1479 1488 2 1470 1473 29 1461 1464 19 1452 1455 3 1443 1446 3 1443 1449 3 1611 1614 2 1611 1617 2 1605 1608 3 1593 1596 25 1575 1578 2 1575 1581 2 1575 1584 2 1566 1569 29 1557 1560 19 1548 1551 3 1539 1542 3 1539 1545 3 1707 1710 2 1707 1713 2 1701 1704 3 1689 1692 25 1671 1674 2 1671 1677 2 1671 1680 2 1662 1665 29 1653 1656 19 1644 1647 3 1635 1638 3 1635 1641 3 1803 1806 2 1803 1809 2 1797 1800 3 1785 1788 25 1767 1770 2 1767 1773 2 1767 1776 2 1758 1761 29 1749 1752 19 1740 1743 3 1731 1734 3 1731 1737 3 1908 1911 22 1899 1902 2 1899 1905 2 1893 1896 3 1881 1884 25 1863 1866 2 1863 1869 2 1863 1872 2 1854 1857 29 1845 1848 19 1836 1839 3 1827 1830 3 1827 1833 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 87 90 1 72 78 4 72 87 5 66 69 6 60 66 8 57 60 8 45 48 10 45 57 11 42 45 12 42 69 13 39 42 14 33 39 16 30 33 17 30 69 18 24 30 20 24 78 4 21 24 5 15 21 5 15 72 4 6 15 4 3 6 21 183 186 1 168 174 4 168 183 5 162 165 6 156 162 8 153 156 8 141 144 10 141 153 11 138 141 12 138 165 13 135 138 14 129 135 16 126 129 17 126 165 18 120 126 20 120 174 4 117 120 5 111 117 5 111 168 4 102 111 4 99 102 5 90 93 23 90 96 23 90 99 1 279 282 1 264 270 4 264 279 5 258 261 6 252 258 8 249 252 8 237 240 10 237 249 11 234 237 12 234 261 13 231 234 14 225 231 16 222 225 17 222 261 18 216 222 20 216 270 4 213 216 5 207 213 5 207 264 4 198 207 4 195 198 5 186 189 23 186 192 23 186 195 1 375 378 1 360 366 4 360 375 5 354 357 6 348 354 8 345 348 8 333 336 10 333 345 11 330 333 12 330 357 13 327 330 14 321 327 16 318 321 17 318 357 18 312 318 20 312 366 4 309 312 5 303 309 5 303 360 4 294 303 4 291 294 5 282 285 23 282 288 23 282 291 1 471 474 1 456 462 4 456 471 5 450 453 6 444 450 8 441 444 8 429 432 10 429 441 11 426 429 12 426 453 13 423 426 14 417 423 16 414 417 17 414 453 18 408 414 20 408 462 4 405 408 5 399 405 5 399 456 4 390 399 4 387 390 5 378 381 23 378 384 23 378 387 1 567 570 1 552 558 4 552 567 5 546 549 6 540 546 8 537 540 8 525 528 10 525 537 11 522 525 12 522 549 13 519 522 14 513 519 16 510 513 17 510 549 18 504 510 20 504 558 4 501 504 5 495 501 5 495 552 4 486 495 4 483 486 5 474 477 23 474 480 23 474 483 1 663 666 1 648 654 4 648 663 5 642 645 6 636 642 8 633 636 8 621 624 10 621 633 11 618 621 12 618 645 13 615 618 14 609 615 16 606 609 17 606 645 18 600 606 20 600 654 4 597 600 5 591 597 5 591 648 4 582 591 4 579 582 5 570 573 23 570 576 23 570 579 1 759 762 1 744 750 4 744 759 5 738 741 6 732 738 8 729 732 8 717 720 10 717 729 11 714 717 12 714 741 13 711 714 14 705 711 16 702 705 17 702 741 18 696 702 20 696 750 4 693 696 5 687 693 5 687 744 4 678 687 4 675 678 5 666 669 23 666 672 23 666 675 1 855 858 1 840 846 4 840 855 5 834 837 6 828 834 8 825 828 8 813 816 10 813 825 11 810 813 12 810 837 13 807 810 14 801 807 16 798 801 17 798 837 18 792 798 20 792 846 4 789 792 5 783 789 5 783 840 4 774 783 4 771 774 5 762 765 23 762 768 23 762 771 1 936 942 4 936 951 21 930 933 6 924 930 8 921 924 8 909 912 10 909 921 11 906 909 12 906 933 13 903 906 14 897 903 16 894 897 17 894 933 18 888 894 20 888 942 4 885 888 5 879 885 5 879 936 4 870 879 4 867 870 5 858 861 23 858 864 23 858 867 1 1044 1047 1 1029 1035 4 1029 1044 5 1023 1026 24 1017 1023 26 1011 1014 24 1011 1017 26 996 999 27 996 1011 28 990 996 30 987 990 31 987 1023 32 981 987 20 981 1035 4 978 981 5 972 978 5 972 1029 4 963 972 4 960 963 21 1140 1143 1 1125 1131 4 1125 1140 5 1119 1122 24 1113 1119 26 1107 1110 24 1107 1113 26 1092 1095 27 1092 1107 28 1086 1092 30 1083 1086 31 1083 1119 32 1077 1083 20 1077 1131 4 1074 1077 5 1068 1074 5 1068 1125 4 1059 1068 4 1056 1059 5 1047 1050 23 1047 1053 23 1047 1056 1 1236 1239 1 1221 1227 4 1221 1236 5 1215 1218 24 1209 1215 26 1203 1206 24 1203 1209 26 1188 1191 27 1188 1203 28 1182 1188 30 1179 1182 31 1179 1215 32 1173 1179 20 1173 1227 4 1170 1173 5 1164 1170 5 1164 1221 4 1155 1164 4 1152 1155 5 1143 1146 23 1143 1149 23 1143 1152 1 1332 1335 1 1317 1323 4 1317 1332 5 1311 1314 24 1305 1311 26 1299 1302 24 1299 1305 26 1284 1287 27 1284 1299 28 1278 1284 30 1275 1278 31 1275 1311 32 1269 1275 20 1269 1323 4 1266 1269 5 1260 1266 5 1260 1317 4 1251 1260 4 1248 1251 5 1239 1242 23 1239 1245 23 1239 1248 1 1428 1431 1 1413 1419 4 1413 1428 5 1407 1410 24 1401 1407 26 1395 1398 24 1395 1401 26 1380 1383 27 1380 1395 28 1374 1380 30 1371 1374 31 1371 1407 32 1365 1371 20 1365 1419 4 1362 1365 5 1356 1362 5 1356 1413 4 1347 1356 4 1344 1347 5 1335 1338 23 1335 1341 23 1335 1344 1 1524 1527 1 1509 1515 4 1509 1524 5 1503 1506 24 1497 1503 26 1491 1494 24 1491 1497 26 1476 1479 27 1476 1491 28 1470 1476 30 1467 1470 31 1467 1503 32 1461 1467 20 1461 1515 4 1458 1461 5 1452 1458 5 1452 1509 4 1443 1452 4 1440 1443 5 1431 1434 23 1431 1437 23 1431 1440 1 1620 1623 1 1605 1611 4 1605 1620 5 1599 1602 24 1593 1599 26 1587 1590 24 1587 1593 26 1572 1575 27 1572 1587 28 1566 1572 30 1563 1566 31 1563 1599 32 1557 1563 20 1557 1611 4 1554 1557 5 1548 1554 5 1548 1605 4 1539 1548 4 1536 1539 5 1527 1530 23 1527 1533 23 1527 1536 1 1716 1719 1 1701 1707 4 1701 1716 5 1695 1698 24 1689 1695 26 1683 1686 24 1683 1689 26 1668 1671 27 1668 1683 28 1662 1668 30 1659 1662 31 1659 1695 32 1653 1659 20 1653 1707 4 1650 1653 5 1644 1650 5 1644 1701 4 1635 1644 4 1632 1635 5 1623 1626 23 1623 1629 23 1623 1632 1 1812 1815 1 1797 1803 4 1797 1812 5 1791 1794 24 1785 1791 26 1779 1782 24 1779 1785 26 1764 1767 27 1764 1779 28 1758 1764 30 1755 1758 31 1755 1791 32 1749 1755 20 1749 1803 4 1746 1749 5 1740 1746 5 1740 1797 4 1731 1740 4 1728 1731 5 1719 1722 23 1719 1725 23 1719 1728 1 1893 1899 4 1893 1908 21 1887 1890 24 1881 1887 26 1875 1878 24 1875 1881 26 1860 1863 27 1860 1875 28 1854 1860 30 1851 1854 31 1851 1887 32 1845 1851 20 1845 1899 4 1842 1845 5 1836 1842 5 1836 1893 4 1827 1836 4 1824 1827 5 1815 1818 23 1815 1821 23 1815 1824 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 81 78 84 3 75 72 78 5 75 72 87 6 72 78 81 7 72 78 84 7 63 60 66 9 57 60 63 9 51 48 54 12 45 48 51 15 45 48 54 15 36 33 39 22 30 33 36 26 27 24 30 30 27 24 78 31 24 78 81 7 24 78 84 7 21 24 27 35 18 15 21 6 18 15 72 5 15 72 75 5 12 6 15 5 9 6 12 38 9 6 15 5 6 15 18 5 3 6 9 39 3 6 12 39 0 3 6 41 177 174 180 3 171 168 174 5 171 168 183 6 168 174 177 7 168 174 180 7 159 156 162 9 153 156 159 9 147 144 150 12 141 144 147 15 141 144 150 15 132 129 135 22 126 129 132 26 123 120 126 30 123 120 174 31 120 174 177 7 120 174 180 7 117 120 123 35 114 111 117 6 114 111 168 5 111 168 171 5 108 102 111 5 105 102 108 38 105 102 111 5 102 111 114 5 99 102 105 6 99 102 108 6 273 270 276 3 267 264 270 5 267 264 279 6 264 270 273 7 264 270 276 7 255 252 258 9 249 252 255 9 243 240 246 12 237 240 243 15 237 240 246 15 228 225 231 22 222 225 228 26 219 216 222 30 219 216 270 31 216 270 273 7 216 270 276 7 213 216 219 35 210 207 213 6 210 207 264 5 207 264 267 5 204 198 207 5 201 198 204 38 201 198 207 5 198 207 210 5 195 198 201 6 195 198 204 6 369 366 372 3 363 360 366 5 363 360 375 6 360 366 369 7 360 366 372 7 351 348 354 9 345 348 351 9 339 336 342 12 333 336 339 15 333 336 342 15 324 321 327 22 318 321 324 26 315 312 318 30 315 312 366 31 312 366 369 7 312 366 372 7 309 312 315 35 306 303 309 6 306 303 360 5 303 360 363 5 300 294 303 5 297 294 300 38 297 294 303 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 9 441 444 447 9 435 432 438 12 429 432 435 15 429 432 438 15 420 417 423 22 414 417 420 26 411 408 414 30 411 408 462 31 408 462 465 7 408 462 468 7 405 408 411 35 402 399 405 6 402 399 456 5 399 456 459 5 396 390 399 5 393 390 396 38 393 390 399 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 9 537 540 543 9 531 528 534 12 525 528 531 15 525 528 534 15 516 513 519 22 510 513 516 26 507 504 510 30 507 504 558 31 504 558 561 7 504 558 564 7 501 504 507 35 498 495 501 6 498 495 552 5 495 552 555 5 492 486 495 5 489 486 492 38 489 486 495 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 9 633 636 639 9 627 624 630 12 621 624 627 15 621 624 630 15 612 609 615 22 606 609 612 26 603 600 606 30 603 600 654 31 600 654 657 7 600 654 660 7 597 600 603 35 594 591 597 6 594 591 648 5 591 648 651 5 588 582 591 5 585 582 588 38 585 582 591 5 582 591 594 5 579 582 585 6 579 582 588 6 753 750 756 3 747 744 750 5 747 744 759 6 744 750 753 7 744 750 756 7 735 732 738 9 729 732 735 9 723 720 726 12 717 720 723 15 717 720 726 15 708 705 711 22 702 705 708 26 699 696 702 30 699 696 750 31 696 750 753 7 696 750 756 7 693 696 699 35 690 687 693 6 690 687 744 5 687 744 747 5 684 678 687 5 681 678 684 38 681 678 687 5 678 687 690 5 675 678 681 6 675 678 684 6 849 846 852 3 843 840 846 5 843 840 855 6 840 846 849 7 840 846 852 7 831 828 834 9 825 828 831 9 819 816 822 12 813 816 819 15 813 816 822 15 804 801 807 22 798 801 804 26 795 792 798 30 795 792 846 31 792 846 849 7 792 846 852 7 789 792 795 35 786 783 789 6 786 783 840 5 783 840 843 5 780 774 783 5 777 774 780 38 777 774 783 5 774 783 786 5 771 774 777 6 771 774 780 6 945 942 948 3 939 936 942 5 939 936 951 39 936 942 945 7 936 942 948 7 936 951 954 41 927 924 930 9 921 924 927 9 915 912 918 12 909 912 915 15 909 912 918 15 900 897 903 22 894 897 900 26 891 888 894 30 891 888 942 31 888 942 945 7 888 942 948 7 885 888 891 35 882 879 885 6 882 879 936 5 879 936 939 5 876 870 879 5 873 870 876 38 873 870 879 5 870 879 882 5 867 870 873 6 867 870 876 6 1038 1035 1041 3 1032 1029 1035 5 1032 1029 1044 6 1029 1035 1038 7 1029 1035 1041 7 1020 1017 1023 43 1011 1017 1020 43 1005 999 1008 3 1002 999 1005 3 1002 999 1008 3 996 999 1002 47 996 999 1005 47 996 999 1008 47 993 990 996 50 987 990 993 54 984 981 987 30 984 981 1035 31 981 1035 1038 7 981 1035 1041 7 978 981 984 35 975 972 978 6 975 972 1029 5 972 1029 1032 5 969 963 972 5 966 963 969 38 966 963 972 5 963 972 975 5 960 963 966 39 960 963 969 39 957 960 963 41 1134 1131 1137 3 1128 1125 1131 5 1128 1125 1140 6 1125 1131 1134 7 1125 1131 1137 7 1116 1113 1119 43 1107 1113 1116 43 1101 1095 1104 3 1098 1095 1101 3 1098 1095 1104 3 1092 1095 1098 47 1092 1095 1101 47 1092 1095 1104 47 1089 1086 1092 50 1083 1086 1089 54 1080 1077 1083 30 1080 1077 1131 31 1077 1131 1134 7 1077 1131 1137 7 1074 1077 1080 35 1071 1068 1074 6 1071 1068 1125 5 1068 1125 1128 5 1065 1059 1068 5 1062 1059 1065 38 1062 1059 1068 5 1059 1068 1071 5 1056 1059 1062 6 1056 1059 1065 6 1230 1227 1233 3 1224 1221 1227 5 1224 1221 1236 6 1221 1227 1230 7 1221 1227 1233 7 1212 1209 1215 43 1203 1209 1212 43 1197 1191 1200 3 1194 1191 1197 3 1194 1191 1200 3 1188 1191 1194 47 1188 1191 1197 47 1188 1191 1200 47 1185 1182 1188 50 1179 1182 1185 54 1176 1173 1179 30 1176 1173 1227 31 1173 1227 1230 7 1173 1227 1233 7 1170 1173 1176 35 1167 1164 1170 6 1167 1164 1221 5 1164 1221 1224 5 1161 1155 1164 5 1158 1155 1161 38 1158 1155 1164 5 1155 1164 1167 5 1152 1155 1158 6 1152 1155 1161 6 1326 1323 1329 3 1320 1317 1323 5 1320 1317 1332 6 1317 1323 1326 7 1317 1323 1329 7 1308 1305 1311 43 1299 1305 1308 43 1293 1287 1296 3 1290 1287 1293 3 1290 1287 1296 3 1284 1287 1290 47 1284 1287 1293 47 1284 1287 1296 47 1281 1278 1284 50 1275 1278 1281 54 1272 1269 1275 30 1272 1269 1323 31 1269 1323 1326 7 1269 1323 1329 7 1266 1269 1272 35 1263 1260 1266 6 1263 1260 1317 5 1260 1317 1320 5 1257 1251 1260 5 1254 1251 1257 38 1254 1251 1260 5 1251 1260 1263 5 1248 1251 1254 6 1248 1251 1257 6 1422 1419 1425 3 1416 1413 1419 5 1416 1413 1428 6 1413 1419 1422 7 1413 1419 1425 7 1404 1401 1407 43 1395 1401 1404 43 1389 1383 1392 3 1386 1383 1389 3 1386 1383 1392 3 1380 1383 1386 47 1380 1383 1389 47 1380 1383 1392 47 1377 1374 1380 50 1371 1374 1377 54 1368 1365 1371 30 1368 1365 1419 31 1365 1419 1422 7 1365 1419 1425 7 1362 1365 1368 35 1359 1356 1362 6 1359 1356 1413 5 1356 1413 1416 5 1353 1347 1356 5 1350 1347 1353 38 1350 1347 1356 5 1347 1356 1359 5 1344 1347 1350 6 1344 1347 1353 6 1518 1515 1521 3 1512 1509 1515 5 1512 1509 1524 6 1509 1515 1518 7 1509 1515 1521 7 1500 1497 1503 43 1491 1497 1500 43 1485 1479 1488 3 1482 1479 1485 3 1482 1479 1488 3 1476 1479 1482 47 1476 1479 1485 47 1476 1479 1488 47 1473 1470 1476 50 1467 1470 1473 54 1464 1461 1467 30 1464 1461 1515 31 1461 1515 1518 7 1461 1515 1521 7 1458 1461 1464 35 1455 1452 1458 6 1455 1452 1509 5 1452 1509 1512 5 1449 1443 1452 5 1446 1443 1449 38 1446 1443 1452 5 1443 1452 1455 5 1440 1443 1446 6 1440 1443 1449 6 1614 1611 1617 3 1608 1605 1611 5 1608 1605 1620 6 1605 1611 1614 7 1605 1611 1617 7 1596 1593 1599 43 1587 1593 1596 43 1581 1575 1584 3 1578 1575 1581 3 1578 1575 1584 3 1572 1575 1578 47 1572 1575 1581 47 1572 1575 1584 47 1569 1566 1572 50 1563 1566 1569 54 1560 1557 1563 30 1560 1557 1611 31 1557 1611 1614 7 1557 1611 1617 7 1554 1557 1560 35 1551 1548 1554 6 1551 1548 1605 5 1548 1605 1608 5 1545 1539 1548 5 1542 1539 1545 38 1542 1539 1548 5 1539 1548 1551 5 1536 1539 1542 6 1536 1539 1545 6 1710 1707 1713 3 1704 1701 1707 5 1704 1701 1716 6 1701 1707 1710 7 1701 1707 1713 7 1692 1689 1695 43 1683 1689 1692 43 1677 1671 1680 3 1674 1671 1677 3 1674 1671 1680 3 1668 1671 1674 47 1668 1671 1677 47 1668 1671 1680 47 1665 1662 1668 50 1659 1662 1665 54 1656 1653 1659 30 1656 1653 1707 31 1653 1707 1710 7 1653 1707 1713 7 1650 1653 1656 35 1647 1644 1650 6 1647 1644 1701 5 1644 1701 1704 5 1641 1635 1644 5 1638 1635 1641 38 1638 1635 1644 5 1635 1644 1647 5 1632 1635 1638 6 1632 1635 1641 6 1806 1803 1809 3 1800 1797 1803 5 1800 1797 1812 6 1797 1803 1806 7 1797 1803 1809 7 1788 1785 1791 43 1779 1785 1788 43 1773 1767 1776 3 1770 1767 1773 3 1770 1767 1776 3 1764 1767 1770 47 1764 1767 1773 47 1764 1767 1776 47 1761 1758 1764 50 1755 1758 1761 54 1752 1749 1755 30 1752 1749 1803 31 1749 1803 1806 7 1749 1803 1809 7 1746 1749 1752 35 1743 1740 1746 6 1743 1740 1797 5 1740 1797 1800 5 1737 1731 1740 5 1734 1731 1737 38 1734 1731 1740 5 1731 1740 1743 5 1728 1731 1734 6 1728 1731 1737 6 1902 1899 1905 3 1896 1893 1899 5 1896 1893 1908 39 1893 1899 1902 7 1893 1899 1905 7 1893 1908 1911 41 1884 1881 1887 43 1875 1881 1884 43 1869 1863 1872 3 1866 1863 1869 3 1866 1863 1872 3 1860 1863 1866 47 1860 1863 1869 47 1860 1863 1872 47 1857 1854 1860 50 1851 1854 1857 54 1848 1845 1851 30 1848 1845 1899 31 1845 1899 1902 7 1845 1899 1905 7 1842 1845 1848 35 1839 1836 1842 6 1839 1836 1893 5 1836 1893 1896 5 1833 1827 1836 5 1830 1827 1833 38 1830 1827 1836 5 1827 1836 1839 5 1824 1827 1830 6 1824 1827 1833 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 87 90 93 1 87 90 96 1 87 90 99 2 78 72 87 4 72 87 90 8 60 66 69 10 57 60 66 11 48 45 57 13 45 42 69 14 45 57 60 16 42 45 48 17 42 45 57 18 42 69 66 19 39 42 45 20 39 42 69 21 33 30 69 23 33 39 42 24 30 24 78 25 30 33 39 27 30 69 42 28 30 69 66 29 24 30 33 32 24 30 69 33 24 78 72 34 21 15 72 4 21 24 30 36 21 24 78 4 15 21 24 37 15 72 78 34 15 72 87 4 6 15 21 4 6 15 72 34 3 6 15 40 183 186 189 1 183 186 192 1 183 186 195 2 174 168 183 4 168 183 186 8 156 162 165 10 153 156 162 11 144 141 153 13 141 138 165 14 141 153 156 16 138 141 144 17 138 141 153 18 138 165 162 19 135 138 141 20 135 138 165 21 129 126 165 23 129 135 138 24 126 120 174 25 126 129 135 27 126 165 138 28 126 165 162 29 120 126 129 32 120 126 165 33 120 174 168 34 117 111 168 4 117 120 126 36 117 120 174 4 111 117 120 37 111 168 174 34 111 168 183 4 102 111 117 4 102 111 168 34 99 102 111 4 96 90 99 1 93 90 96 42 93 90 99 1 90 99 102 8 279 282 285 1 279 282 288 1 279 282 291 2 270 264 279 4 264 279 282 8 252 258 261 10 249 252 258 11 240 237 249 13 237 234 261 14 237 249 252 16 234 237 240 17 234 237 249 18 234 261 258 19 231 234 237 20 231 234 261 21 225 222 261 23 225 231 234 24 222 216 270 25 222 225 231 27 222 261 234 28 222 261 258 29 216 222 225 32 216 222 261 33 216 270 264 34 213 207 264 4 213 216 222 36 213 216 270 4 207 213 216 37 207 264 270 34 207 264 279 4 198 207 213 4 198 207 264 34 195 198 207 4 192 186 195 1 189 186 192 42 189 186 195 1 186 195 198 8 375 378 381 1 375 378 384 1 375 378 387 2 366 360 375 4 360 375 378 8 348 354 357 10 345 348 354 11 336 333 345 13 333 330 357 14 333 345 348 16 330 333 336 17 330 333 345 18 330 357 354 19 327 330 333 20 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522 549 14 525 537 540 16 522 525 528 17 522 525 537 18 522 549 546 19 519 522 525 20 519 522 549 21 513 510 549 23 513 519 522 24 510 504 558 25 510 513 519 27 510 549 522 28 510 549 546 29 504 510 513 32 504 510 549 33 504 558 552 34 501 495 552 4 501 504 510 36 501 504 558 4 495 501 504 37 495 552 558 34 495 552 567 4 486 495 501 4 486 495 552 34 483 486 495 4 480 474 483 1 477 474 480 42 477 474 483 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 10 633 636 642 11 624 621 633 13 621 618 645 14 621 633 636 16 618 621 624 17 618 621 633 18 618 645 642 19 615 618 621 20 615 618 645 21 609 606 645 23 609 615 618 24 606 600 654 25 606 609 615 27 606 645 618 28 606 645 642 29 600 606 609 32 600 606 645 33 600 654 648 34 597 591 648 4 597 600 606 36 597 600 654 4 591 597 600 37 591 648 654 34 591 648 663 4 582 591 597 4 582 591 648 34 579 582 591 4 576 570 579 1 573 570 576 42 573 570 579 1 570 579 582 8 759 762 765 1 759 762 768 1 759 762 771 2 750 744 759 4 744 759 762 8 732 738 741 10 729 732 738 11 720 717 729 13 717 714 741 14 717 729 732 16 714 717 720 17 714 717 729 18 714 741 738 19 711 714 717 20 711 714 741 21 705 702 741 23 705 711 714 24 702 696 750 25 702 705 711 27 702 741 714 28 702 741 738 29 696 702 705 32 696 702 741 33 696 750 744 34 693 687 744 4 693 696 702 36 693 696 750 4 687 693 696 37 687 744 750 34 687 744 759 4 678 687 693 4 678 687 744 34 675 678 687 4 672 666 675 1 669 666 672 42 669 666 675 1 666 675 678 8 855 858 861 1 855 858 864 1 855 858 867 2 846 840 855 4 840 855 858 8 828 834 837 10 825 828 834 11 816 813 825 13 813 810 837 14 813 825 828 16 810 813 816 17 810 813 825 18 810 837 834 19 807 810 813 20 807 810 837 21 801 798 837 23 801 807 810 24 798 792 846 25 798 801 807 27 798 837 810 28 798 837 834 29 792 798 801 32 792 798 837 33 792 846 840 34 789 783 840 4 789 792 798 36 789 792 846 4 783 789 792 37 783 840 846 34 783 840 855 4 774 783 789 4 774 783 840 34 771 774 783 4 768 762 771 1 765 762 768 42 765 762 771 1 762 771 774 8 942 936 951 40 924 930 933 10 921 924 930 11 912 909 921 13 909 906 933 14 909 921 924 16 906 909 912 17 906 909 921 18 906 933 930 19 903 906 909 20 903 906 933 21 897 894 933 23 897 903 906 24 894 888 942 25 894 897 903 27 894 933 906 28 894 933 930 29 888 894 897 32 888 894 933 33 888 942 936 34 885 879 936 4 885 888 894 36 885 888 942 4 879 885 888 37 879 936 942 34 879 936 951 40 870 879 885 4 870 879 936 34 867 870 879 4 864 858 867 1 861 858 864 42 861 858 867 1 858 867 870 8 1044 1047 1050 1 1044 1047 1053 1 1044 1047 1056 2 1035 1029 1044 4 1029 1044 1047 8 1017 1023 1026 44 1014 1011 1017 44 1011 1017 1023 45 999 996 1011 46 996 1011 1014 48 996 1011 1017 49 990 987 1023 51 990 996 999 52 990 996 1011 53 987 981 1035 25 987 990 996 55 987 1023 1017 56 987 1023 1026 57 981 987 990 58 981 987 1023 59 981 1035 1029 34 978 972 1029 4 978 981 987 36 978 981 1035 4 972 978 981 37 972 1029 1035 34 972 1029 1044 4 963 972 978 4 963 972 1029 34 960 963 972 40 1140 1143 1146 1 1140 1143 1149 1 1140 1143 1152 2 1131 1125 1140 4 1125 1140 1143 8 1113 1119 1122 44 1110 1107 1113 44 1107 1113 1119 45 1095 1092 1107 46 1092 1107 1110 48 1092 1107 1113 49 1086 1083 1119 51 1086 1092 1095 52 1086 1092 1107 53 1083 1077 1131 25 1083 1086 1092 55 1083 1119 1113 56 1083 1119 1122 57 1077 1083 1086 58 1077 1083 1119 59 1077 1131 1125 34 1074 1068 1125 4 1074 1077 1083 36 1074 1077 1131 4 1068 1074 1077 37 1068 1125 1131 34 1068 1125 1140 4 1059 1068 1074 4 1059 1068 1125 34 1056 1059 1068 4 1053 1047 1056 1 1050 1047 1053 42 1050 1047 1056 1 1047 1056 1059 8 1236 1239 1242 1 1236 1239 1245 1 1236 1239 1248 2 1227 1221 1236 4 1221 1236 1239 8 1209 1215 1218 44 1206 1203 1209 44 1203 1209 1215 45 1191 1188 1203 46 1188 1203 1206 48 1188 1203 1209 49 1182 1179 1215 51 1182 1188 1191 52 1182 1188 1203 53 1179 1173 1227 25 1179 1182 1188 55 1179 1215 1209 56 1179 1215 1218 57 1173 1179 1182 58 1173 1179 1215 59 1173 1227 1221 34 1170 1164 1221 4 1170 1173 1179 36 1170 1173 1227 4 1164 1170 1173 37 1164 1221 1227 34 1164 1221 1236 4 1155 1164 1170 4 1155 1164 1221 34 1152 1155 1164 4 1149 1143 1152 1 1146 1143 1149 42 1146 1143 1152 1 1143 1152 1155 8 1332 1335 1338 1 1332 1335 1341 1 1332 1335 1344 2 1323 1317 1332 4 1317 1332 1335 8 1305 1311 1314 44 1302 1299 1305 44 1299 1305 1311 45 1287 1284 1299 46 1284 1299 1302 48 1284 1299 1305 49 1278 1275 1311 51 1278 1284 1287 52 1278 1284 1299 53 1275 1269 1323 25 1275 1278 1284 55 1275 1311 1305 56 1275 1311 1314 57 1269 1275 1278 58 1269 1275 1311 59 1269 1323 1317 34 1266 1260 1317 4 1266 1269 1275 36 1266 1269 1323 4 1260 1266 1269 37 1260 1317 1323 34 1260 1317 1332 4 1251 1260 1266 4 1251 1260 1317 34 1248 1251 1260 4 1245 1239 1248 1 1242 1239 1245 42 1242 1239 1248 1 1239 1248 1251 8 1428 1431 1434 1 1428 1431 1437 1 1428 1431 1440 2 1419 1413 1428 4 1413 1428 1431 8 1401 1407 1410 44 1398 1395 1401 44 1395 1401 1407 45 1383 1380 1395 46 1380 1395 1398 48 1380 1395 1401 49 1374 1371 1407 51 1374 1380 1383 52 1374 1380 1395 53 1371 1365 1419 25 1371 1374 1380 55 1371 1407 1401 56 1371 1407 1410 57 1365 1371 1374 58 1365 1371 1407 59 1365 1419 1413 34 1362 1356 1413 4 1362 1365 1371 36 1362 1365 1419 4 1356 1362 1365 37 1356 1413 1419 34 1356 1413 1428 4 1347 1356 1362 4 1347 1356 1413 34 1344 1347 1356 4 1341 1335 1344 1 1338 1335 1341 42 1338 1335 1344 1 1335 1344 1347 8 1524 1527 1530 1 1524 1527 1533 1 1524 1527 1536 2 1515 1509 1524 4 1509 1524 1527 8 1497 1503 1506 44 1494 1491 1497 44 1491 1497 1503 45 1479 1476 1491 46 1476 1491 1494 48 1476 1491 1497 49 1470 1467 1503 51 1470 1476 1479 52 1470 1476 1491 53 1467 1461 1515 25 1467 1470 1476 55 1467 1503 1497 56 1467 1503 1506 57 1461 1467 1470 58 1461 1467 1503 59 1461 1515 1509 34 1458 1452 1509 4 1458 1461 1467 36 1458 1461 1515 4 1452 1458 1461 37 1452 1509 1515 34 1452 1509 1524 4 1443 1452 1458 4 1443 1452 1509 34 1440 1443 1452 4 1437 1431 1440 1 1434 1431 1437 42 1434 1431 1440 1 1431 1440 1443 8 1620 1623 1626 1 1620 1623 1629 1 1620 1623 1632 2 1611 1605 1620 4 1605 1620 1623 8 1593 1599 1602 44 1590 1587 1593 44 1587 1593 1599 45 1575 1572 1587 46 1572 1587 1590 48 1572 1587 1593 49 1566 1563 1599 51 1566 1572 1575 52 1566 1572 1587 53 1563 1557 1611 25 1563 1566 1572 55 1563 1599 1593 56 1563 1599 1602 57 1557 1563 1566 58 1557 1563 1599 59 1557 1611 1605 34 1554 1548 1605 4 1554 1557 1563 36 1554 1557 1611 4 1548 1554 1557 37 1548 1605 1611 34 1548 1605 1620 4 1539 1548 1554 4 1539 1548 1605 34 1536 1539 1548 4 1533 1527 1536 1 1530 1527 1533 42 1530 1527 1536 1 1527 1536 1539 8 1716 1719 1722 1 1716 1719 1725 1 1716 1719 1728 2 1707 1701 1716 4 1701 1716 1719 8 1689 1695 1698 44 1686 1683 1689 44 1683 1689 1695 45 1671 1668 1683 46 1668 1683 1686 48 1668 1683 1689 49 1662 1659 1695 51 1662 1668 1671 52 1662 1668 1683 53 1659 1653 1707 25 1659 1662 1668 55 1659 1695 1689 56 1659 1695 1698 57 1653 1659 1662 58 1653 1659 1695 59 1653 1707 1701 34 1650 1644 1701 4 1650 1653 1659 36 1650 1653 1707 4 1644 1650 1653 37 1644 1701 1707 34 1644 1701 1716 4 1635 1644 1650 4 1635 1644 1701 34 1632 1635 1644 4 1629 1623 1632 1 1626 1623 1629 42 1626 1623 1632 1 1623 1632 1635 8 1812 1815 1818 1 1812 1815 1821 1 1812 1815 1824 2 1803 1797 1812 4 1797 1812 1815 8 1785 1791 1794 44 1782 1779 1785 44 1779 1785 1791 45 1767 1764 1779 46 1764 1779 1782 48 1764 1779 1785 49 1758 1755 1791 51 1758 1764 1767 52 1758 1764 1779 53 1755 1749 1803 25 1755 1758 1764 55 1755 1791 1785 56 1755 1791 1794 57 1749 1755 1758 58 1749 1755 1791 59 1749 1803 1797 34 1746 1740 1797 4 1746 1749 1755 36 1746 1749 1803 4 1740 1746 1749 37 1740 1797 1803 34 1740 1797 1812 4 1731 1740 1746 4 1731 1740 1797 34 1728 1731 1740 4 1725 1719 1728 1 1722 1719 1725 42 1722 1719 1728 1 1719 1728 1731 8 1899 1893 1908 40 1881 1887 1890 44 1878 1875 1881 44 1875 1881 1887 45 1863 1860 1875 46 1860 1875 1878 48 1860 1875 1881 49 1854 1851 1887 51 1854 1860 1863 52 1854 1860 1875 53 1851 1845 1899 25 1851 1854 1860 55 1851 1887 1881 56 1851 1887 1890 57 1845 1851 1854 58 1845 1851 1887 59 1845 1899 1893 34 1842 1836 1893 4 1842 1845 1851 36 1842 1845 1899 4 1836 1842 1845 37 1836 1893 1899 34 1836 1893 1908 40 1827 1836 1842 4 1827 1836 1893 34 1824 1827 1836 4 1821 1815 1824 1 1818 1815 1821 42 1818 1815 1824 1 1815 1824 1827 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 84 78 72 87 3 81 78 72 87 3 75 72 78 81 5 75 72 78 84 5 75 72 87 90 4 63 60 66 69 7 54 48 45 57 9 51 48 45 57 9 45 57 60 63 7 42 45 48 51 9 42 45 48 54 9 36 33 30 69 13 36 33 39 42 14 30 24 78 81 5 30 24 78 84 5 27 24 30 33 6 27 24 30 69 6 27 24 78 72 5 27 24 78 81 5 27 24 78 84 5 24 30 33 36 13 24 78 72 75 5 21 15 72 75 3 21 24 78 81 3 21 24 -78 81 5 21 24 78 84 3 21 24 -78 84 5 18 15 21 24 4 18 15 72 75 5 18 15 72 78 5 18 15 72 87 3 15 21 24 27 4 15 72 78 81 26 15 72 78 84 26 12 6 15 18 5 12 6 15 21 3 12 6 15 72 5 9 6 15 18 5 9 6 15 21 3 9 6 15 72 5 6 15 72 75 5 3 6 15 18 3 0 3 6 9 27 0 3 6 12 27 0 3 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