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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 1.40100000E+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 1.20100000E+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 1.00800000E+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 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 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 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 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 %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 1 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 92 106 121 137 154 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 -1 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 -1 171 %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 Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ Na+ %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 29 62 92 125 157 189 221 253 283 316 346 380 408 441 471 504 536 568 600 632 662 695 725 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.40000000E+02 3.40000000E+02 4.34000000E+02 3.67000000E+02 3.67000000E+02 3.40000000E+02 3.40000000E+02 5.53000000E+02 4.34000000E+02 3.67000000E+02 3.67000000E+02 2.30000000E+02 3.10000000E+02 3.20000000E+02 5.70000000E+02 4.57000000E+02 4.81000000E+02 4.83000000E+02 4.27000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 3.37000000E+02 3.10000000E+02 3.20000000E+02 4.61000000E+02 4.27000000E+02 4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.20000000E+02 5.25000000E+02 5.02000000E+02 4.69000000E+02 3.17000000E+02 4.10000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09000000E+00 1.09000000E+00 1.01000000E+00 1.08000000E+00 1.08000000E+00 1.09000000E+00 1.09000000E+00 9.60000000E-01 1.01000000E+00 1.08000000E+00 1.08000000E+00 1.61000000E+00 1.52600000E+00 1.41000000E+00 1.22900000E+00 1.35800000E+00 1.34000000E+00 1.33900000E+00 1.43300000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.47500000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.38100000E+00 1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.41000000E+00 1.48000000E+00 1.32400000E+00 1.40400000E+00 1.51000000E+00 1.44400000E+00 1.41000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 1.00000000E+02 4.50000000E+01 5.00000000E+01 1.00000000E+02 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+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 4.00000000E+01 5.00000000E+01 6.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 6.30000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 1.40000000E+02 1.00000000E+02 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.15199189E+00 2.08916001E+00 2.08916001E+00 2.07868803E+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 2.05948940E+00 2.03854544E+00 2.14762857E+00 2.14762857E+00 1.91113635E+00 2.01498349E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.88897066E+00 1.79070858E+00 1.91113635E+00 2.10312265E+00 2.13802925E+00 2.08217869E+00 2.10312265E+00 2.09614133E+00 2.12057595E+00 2.12232128E+00 2.04203610E+00 1.91113635E+00 2.11533996E+00 2.06996138E+00 2.11010397E+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 1.95826026E+00 2.02458280E+00 2.15199189E+00 2.10486798E+00 2.08043336E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00 1.83957782E+00 1.81165254E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 2.09265067E+00 2.10312265E+00 1.93731630E+00 2.25322103E+00 2.04727209E+00 2.06996138E+00 2.15548255E+00 2.04727209E+00 2.31081692E+00 2.20609712E+00 2.08916001E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.10661331E+00 2.01411082E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E-01 0.00000000E+00 1.55555556E-01 3.83333333E-01 2.40000000E+00 2.55000000E+00 1.85000000E+00 6.65000000E+00 0.00000000E+00 1.60000000E-01 1.66666667E-01 1.50000000E+00 1.35000000E+00 1.70000000E+00 1.00000000E+01 6.80000000E+00 1.15000000E+00 3.80000000E-01 1.00000000E+00 1.10000000E+00 1.85181000E-01 1.25653100E+00 3.54858000E-01 2.50000000E-01 1.20000000E+00 4.80000000E+00 4.00000000E+00 1.45000000E+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 1.17804000E+00 9.21020000E-02 9.62830000E-01 3.00000000E+00 5.45000000E+00 4.15000000E+00 1.65000000E+00 3.50000000E+00 2.17500000E+00 3.00000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+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 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+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 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+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 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 5.54929070E-01 6.14285649E+00 6.23514744E+00 0.00000000E+00 0.00000000E+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 3.33317067E+00 5.15976777E+00 6.07541257E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+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 0.00000000E+00 0.00000000E+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 %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 0.00000000E+00 0.00000000E+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 %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 0.00000000E+00 1.02772745E+05 1.49995867E+05 7.11465296E+03 7.98522793E+04 4.56604314E+03 1.36919347E+05 1.32990267E+05 7.65043029E+03 9.47658423E+03 1.25820601E+02 8.12116828E+04 1.09119307E+04 4.01624254E+05 6.15221292E+03 1.55205818E+04 0.00000000E+00 5.82511344E+05 7.85890042E+05 4.75728872E+04 4.60252016E+05 3.23234673E+04 7.42364908E+05 6.96790708E+05 5.05435913E+04 6.09592309E+04 1.52094041E+03 4.72934643E+05 6.91773368E+04 1.95739541E+06 4.17832254E+04 1.04820861E+05 5.81935564E+05 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_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 0.00000000E+00 2.36133213E+02 2.42242668E+02 3.24719551E+01 1.97338832E+02 2.60136673E+01 2.58405233E+02 2.14778698E+02 3.32906603E+01 3.70514656E+01 4.31824675E+00 2.09807371E+02 4.02144725E+01 4.60918488E+02 2.98534933E+01 7.36779156E+01 0.00000000E+00 6.45512297E+02 6.36687196E+02 9.64152120E+01 5.44002597E+02 7.94739459E+01 6.90894667E+02 5.64503554E+02 9.82532117E+01 1.07902982E+02 1.72393904E+01 5.81361517E+02 1.16264660E+02 1.16838958E+03 8.93335697E+01 2.19857570E+02 5.94825035E+02 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 72 75 1 72 78 1 66 69 2 48 51 3 48 54 3 39 42 4 33 36 5 24 27 6 15 18 2 6 9 7 6 12 7 0 3 8 171 174 1 171 177 1 165 168 2 150 153 3 150 156 3 141 144 9 123 126 10 114 117 6 105 108 2 96 99 7 96 102 7 261 264 1 261 267 1 255 258 2 237 240 3 237 243 3 228 231 4 222 225 5 213 216 6 204 207 2 195 198 7 195 201 7 360 363 1 360 366 1 354 357 2 339 342 3 339 345 3 330 333 9 312 315 10 303 306 6 294 297 2 285 288 7 285 291 7 456 459 1 456 462 1 450 453 2 438 441 11 426 429 3 426 432 3 411 414 10 402 405 6 393 396 2 384 387 7 384 390 7 552 555 1 552 558 1 546 549 2 534 537 11 522 525 3 522 528 3 507 510 10 498 501 6 489 492 2 480 483 7 480 486 7 648 651 1 648 654 1 642 645 2 630 633 9 612 615 1 612 618 1 612 621 1 603 606 5 594 597 6 585 588 2 576 579 7 576 582 7 744 747 1 744 750 1 738 741 2 726 729 9 708 711 1 708 714 1 708 717 1 699 702 5 690 693 6 681 684 2 672 675 7 672 678 7 834 837 1 834 840 1 828 831 2 810 813 3 810 816 3 801 804 4 795 798 5 786 789 6 777 780 2 768 771 7 768 774 7 933 936 1 933 939 1 927 930 2 912 915 3 912 918 3 903 906 9 885 888 10 876 879 6 867 870 2 858 861 7 858 864 7 1023 1026 1 1023 1029 1 1017 1020 2 999 1002 3 999 1005 3 990 993 4 984 987 5 975 978 6 966 969 2 957 960 7 957 963 7 1131 1134 8 1122 1125 1 1122 1128 1 1116 1119 2 1101 1104 3 1101 1107 3 1092 1095 9 1074 1077 10 1065 1068 6 1056 1059 2 1047 1050 7 1047 1053 7 1209 1212 1 1209 1215 1 1203 1206 2 1185 1188 3 1185 1191 3 1176 1179 4 1170 1173 5 1161 1164 6 1152 1155 2 1143 1146 7 1143 1149 7 1137 1140 8 1308 1311 1 1308 1314 1 1302 1305 2 1287 1290 3 1287 1293 3 1278 1281 9 1260 1263 10 1251 1254 6 1242 1245 2 1233 1236 7 1233 1239 7 1398 1401 1 1398 1404 1 1392 1395 2 1374 1377 3 1374 1380 3 1365 1368 4 1359 1362 5 1350 1353 6 1341 1344 2 1332 1335 7 1332 1338 7 1497 1500 1 1497 1503 1 1491 1494 2 1476 1479 3 1476 1482 3 1467 1470 9 1449 1452 10 1440 1443 6 1431 1434 2 1422 1425 7 1422 1428 7 1593 1596 1 1593 1599 1 1587 1590 2 1575 1578 11 1563 1566 3 1563 1569 3 1548 1551 10 1539 1542 6 1530 1533 2 1521 1524 7 1521 1527 7 1689 1692 1 1689 1695 1 1683 1686 2 1671 1674 11 1659 1662 3 1659 1665 3 1644 1647 10 1635 1638 6 1626 1629 2 1617 1620 7 1617 1623 7 1785 1788 1 1785 1791 1 1779 1782 2 1767 1770 9 1749 1752 1 1749 1755 1 1749 1758 1 1740 1743 5 1731 1734 6 1722 1725 2 1713 1716 7 1713 1719 7 1881 1884 1 1881 1887 1 1875 1878 2 1863 1866 9 1845 1848 1 1845 1851 1 1845 1854 1 1836 1839 5 1827 1830 6 1818 1821 2 1809 1812 7 1809 1815 7 1971 1974 1 1971 1977 1 1965 1968 2 1947 1950 3 1947 1953 3 1938 1941 4 1932 1935 5 1923 1926 6 1914 1917 2 1905 1908 7 1905 1911 7 2070 2073 1 2070 2076 1 2064 2067 2 2049 2052 3 2049 2055 3 2040 2043 9 2022 2025 10 2013 2016 6 2004 2007 2 1995 1998 7 1995 2001 7 2160 2163 1 2160 2166 1 2154 2157 2 2136 2139 3 2136 2142 3 2127 2130 4 2121 2124 5 2112 2115 6 2103 2106 2 2094 2097 7 2094 2100 7 2268 2271 8 2259 2262 1 2259 2265 1 2253 2256 2 2238 2241 3 2238 2244 3 2229 2232 9 2211 2214 10 2202 2205 6 2193 2196 2 2184 2187 7 2184 2190 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 81 84 12 66 72 13 66 81 14 60 63 15 57 60 16 45 48 17 45 57 18 39 45 19 33 39 20 30 33 21 30 60 22 24 30 23 24 72 13 21 24 14 15 21 14 15 66 13 6 15 24 3 6 25 180 183 12 165 171 13 165 180 14 159 162 26 147 150 17 147 159 18 141 147 27 135 138 15 135 141 28 132 135 29 132 162 30 129 132 31 123 129 32 120 123 33 120 162 34 114 120 23 114 171 13 111 114 14 105 111 14 105 165 13 96 105 24 93 96 35 84 87 36 84 90 36 84 93 12 270 273 12 255 261 13 255 270 14 249 252 15 246 249 16 234 237 17 234 246 18 228 234 19 222 228 20 219 222 21 219 249 22 213 219 23 213 261 13 210 213 14 204 210 14 204 255 13 195 204 24 192 195 35 183 186 36 183 189 36 183 192 12 369 372 12 354 360 13 354 369 14 348 351 26 336 339 17 336 348 18 330 336 27 324 327 15 324 330 28 321 324 29 321 351 30 318 321 31 312 318 32 309 312 33 309 351 34 303 309 23 303 360 13 300 303 14 294 300 14 294 354 13 285 294 24 282 285 35 273 276 36 273 279 36 273 282 12 465 468 12 450 456 13 450 465 14 444 447 26 438 444 37 435 438 37 423 426 17 423 435 18 420 423 38 420 447 30 417 420 31 411 417 32 408 411 33 408 447 34 402 408 23 402 456 13 399 402 14 393 399 14 393 450 13 384 393 24 381 384 35 372 375 36 372 378 36 372 381 12 561 564 12 546 552 13 546 561 14 540 543 26 534 540 37 531 534 37 519 522 17 519 531 18 516 519 38 516 543 30 513 516 31 507 513 32 504 507 33 504 543 34 498 504 23 498 552 13 495 498 14 489 495 14 489 546 13 480 489 24 477 480 35 468 471 36 468 474 36 468 477 12 657 660 12 642 648 13 642 657 14 636 639 15 630 636 28 624 627 15 624 630 28 609 612 39 609 624 40 603 609 20 600 603 21 600 636 22 594 600 23 594 648 13 591 594 14 585 591 14 585 642 13 576 585 24 573 576 35 564 567 36 564 570 36 564 573 12 753 756 12 738 744 13 738 753 14 732 735 15 726 732 28 720 723 15 720 726 28 705 708 39 705 720 40 699 705 20 696 699 21 696 732 22 690 696 23 690 744 13 687 690 14 681 687 14 681 738 13 672 681 24 669 672 35 660 663 36 660 666 36 660 669 12 843 846 12 828 834 13 828 843 14 822 825 15 819 822 16 807 810 17 807 819 18 801 807 19 795 801 20 792 795 21 792 822 22 786 792 23 786 834 13 783 786 14 777 783 14 777 828 13 768 777 24 765 768 35 756 759 36 756 762 36 756 765 12 942 945 12 927 933 13 927 942 14 921 924 26 909 912 17 909 921 18 903 909 27 897 900 15 897 903 28 894 897 29 894 924 30 891 894 31 885 891 32 882 885 33 882 924 34 876 882 23 876 933 13 873 876 14 867 873 14 867 927 13 858 867 24 855 858 35 846 849 36 846 852 36 846 855 12 1032 1035 12 1017 1023 13 1017 1032 14 1011 1014 15 1008 1011 16 996 999 17 996 1008 18 990 996 19 984 990 20 981 984 21 981 1011 22 975 981 23 975 1023 13 972 975 14 966 972 14 966 1017 13 957 966 24 954 957 35 945 948 36 945 951 36 945 954 12 1116 1122 13 1116 1131 41 1110 1113 26 1098 1101 17 1098 1110 18 1092 1098 27 1086 1089 15 1086 1092 28 1083 1086 29 1083 1113 30 1080 1083 31 1074 1080 32 1071 1074 33 1071 1113 34 1065 1071 23 1065 1122 13 1062 1065 14 1056 1062 14 1056 1116 13 1047 1056 24 1044 1047 35 1035 1038 36 1035 1041 36 1035 1044 12 1218 1221 12 1203 1209 13 1203 1218 14 1197 1200 15 1194 1197 16 1182 1185 17 1182 1194 18 1176 1182 19 1170 1176 20 1167 1170 21 1167 1197 22 1161 1167 23 1161 1209 13 1158 1161 14 1152 1158 14 1152 1203 13 1143 1152 24 1140 1143 25 1317 1320 12 1302 1308 13 1302 1317 14 1296 1299 26 1284 1287 17 1284 1296 18 1278 1284 27 1272 1275 15 1272 1278 28 1269 1272 29 1269 1299 30 1266 1269 31 1260 1266 32 1257 1260 33 1257 1299 34 1251 1257 23 1251 1308 13 1248 1251 14 1242 1248 14 1242 1302 13 1233 1242 24 1230 1233 35 1221 1224 36 1221 1227 36 1221 1230 12 1407 1410 12 1392 1398 13 1392 1407 14 1386 1389 15 1383 1386 16 1371 1374 17 1371 1383 18 1365 1371 19 1359 1365 20 1356 1359 21 1356 1386 22 1350 1356 23 1350 1398 13 1347 1350 14 1341 1347 14 1341 1392 13 1332 1341 24 1329 1332 35 1320 1323 36 1320 1326 36 1320 1329 12 1506 1509 12 1491 1497 13 1491 1506 14 1485 1488 26 1473 1476 17 1473 1485 18 1467 1473 27 1461 1464 15 1461 1467 28 1458 1461 29 1458 1488 30 1455 1458 31 1449 1455 32 1446 1449 33 1446 1488 34 1440 1446 23 1440 1497 13 1437 1440 14 1431 1437 14 1431 1491 13 1422 1431 24 1419 1422 35 1410 1413 36 1410 1416 36 1410 1419 12 1602 1605 12 1587 1593 13 1587 1602 14 1581 1584 26 1575 1581 37 1572 1575 37 1560 1563 17 1560 1572 18 1557 1560 38 1557 1584 30 1554 1557 31 1548 1554 32 1545 1548 33 1545 1584 34 1539 1545 23 1539 1593 13 1536 1539 14 1530 1536 14 1530 1587 13 1521 1530 24 1518 1521 35 1509 1512 36 1509 1515 36 1509 1518 12 1698 1701 12 1683 1689 13 1683 1698 14 1677 1680 26 1671 1677 37 1668 1671 37 1656 1659 17 1656 1668 18 1653 1656 38 1653 1680 30 1650 1653 31 1644 1650 32 1641 1644 33 1641 1680 34 1635 1641 23 1635 1689 13 1632 1635 14 1626 1632 14 1626 1683 13 1617 1626 24 1614 1617 35 1605 1608 36 1605 1611 36 1605 1614 12 1794 1797 12 1779 1785 13 1779 1794 14 1773 1776 15 1767 1773 28 1761 1764 15 1761 1767 28 1746 1749 39 1746 1761 40 1740 1746 20 1737 1740 21 1737 1773 22 1731 1737 23 1731 1785 13 1728 1731 14 1722 1728 14 1722 1779 13 1713 1722 24 1710 1713 35 1701 1704 36 1701 1707 36 1701 1710 12 1890 1893 12 1875 1881 13 1875 1890 14 1869 1872 15 1863 1869 28 1857 1860 15 1857 1863 28 1842 1845 39 1842 1857 40 1836 1842 20 1833 1836 21 1833 1869 22 1827 1833 23 1827 1881 13 1824 1827 14 1818 1824 14 1818 1875 13 1809 1818 24 1806 1809 35 1797 1800 36 1797 1803 36 1797 1806 12 1980 1983 12 1965 1971 13 1965 1980 14 1959 1962 15 1956 1959 16 1944 1947 17 1944 1956 18 1938 1944 19 1932 1938 20 1929 1932 21 1929 1959 22 1923 1929 23 1923 1971 13 1920 1923 14 1914 1920 14 1914 1965 13 1905 1914 24 1902 1905 35 1893 1896 36 1893 1899 36 1893 1902 12 2079 2082 12 2064 2070 13 2064 2079 14 2058 2061 26 2046 2049 17 2046 2058 18 2040 2046 27 2034 2037 15 2034 2040 28 2031 2034 29 2031 2061 30 2028 2031 31 2022 2028 32 2019 2022 33 2019 2061 34 2013 2019 23 2013 2070 13 2010 2013 14 2004 2010 14 2004 2064 13 1995 2004 24 1992 1995 35 1983 1986 36 1983 1989 36 1983 1992 12 2169 2172 12 2154 2160 13 2154 2169 14 2148 2151 15 2145 2148 16 2133 2136 17 2133 2145 18 2127 2133 19 2121 2127 20 2118 2121 21 2118 2148 22 2112 2118 23 2112 2160 13 2109 2112 14 2103 2109 14 2103 2154 13 2094 2103 24 2091 2094 35 2082 2085 36 2082 2088 36 2082 2091 12 2253 2259 13 2253 2268 41 2247 2250 26 2235 2238 17 2235 2247 18 2229 2235 27 2223 2226 15 2223 2229 28 2220 2223 29 2220 2250 30 2217 2220 31 2211 2217 32 2208 2211 33 2208 2250 34 2202 2208 23 2202 2259 13 2199 2202 14 2193 2199 14 2193 2253 13 2184 2193 24 2181 2184 35 2172 2175 36 2172 2178 36 2172 2181 12 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 75 72 78 1 69 66 72 2 69 66 81 3 66 72 75 4 66 72 78 4 51 48 54 5 45 48 51 6 45 48 54 6 42 39 45 7 36 33 39 8 33 39 42 9 30 33 36 10 27 24 30 11 27 24 72 12 24 72 75 4 24 72 78 4 21 24 27 13 18 15 21 3 18 15 66 2 15 66 69 2 12 6 15 14 9 6 12 15 9 6 15 14 6 15 18 16 3 6 9 17 3 6 12 17 0 3 6 18 174 171 177 1 168 165 171 2 168 165 180 3 165 171 174 4 165 171 177 4 153 150 156 5 147 150 153 6 147 150 156 6 144 141 147 19 135 141 144 20 126 123 129 21 120 123 126 22 117 114 120 11 117 114 171 12 114 171 174 4 114 171 177 4 111 114 117 13 108 105 111 3 108 105 165 2 105 165 168 2 102 96 105 14 99 96 102 15 99 96 105 14 96 105 108 16 93 96 99 23 93 96 102 23 264 261 267 1 258 255 261 2 258 255 270 3 255 261 264 4 255 261 267 4 240 237 243 5 234 237 240 6 234 237 243 6 231 228 234 7 225 222 228 8 222 228 231 9 219 222 225 10 216 213 219 11 216 213 261 12 213 261 264 4 213 261 267 4 210 213 216 13 207 204 210 3 207 204 255 2 204 255 258 2 201 195 204 14 198 195 201 15 198 195 204 14 195 204 207 16 192 195 198 23 192 195 201 23 363 360 366 1 357 354 360 2 357 354 369 3 354 360 363 4 354 360 366 4 342 339 345 5 336 339 342 6 336 339 345 6 333 330 336 19 324 330 333 20 315 312 318 21 309 312 315 22 306 303 309 11 306 303 360 12 303 360 363 4 303 360 366 4 300 303 306 13 297 294 300 3 297 294 354 2 294 354 357 2 291 285 294 14 288 285 291 15 288 285 294 14 285 294 297 16 282 285 288 23 282 285 291 23 459 456 462 1 453 450 456 2 453 450 465 3 450 456 459 4 450 456 462 4 441 438 444 24 435 438 441 24 429 426 432 5 423 426 429 6 423 426 432 6 414 411 417 21 408 411 414 22 405 402 408 11 405 402 456 12 402 456 459 4 402 456 462 4 399 402 405 13 396 393 399 3 396 393 450 2 393 450 453 2 390 384 393 14 387 384 390 15 387 384 393 14 384 393 396 16 381 384 387 23 381 384 390 23 555 552 558 1 549 546 552 2 549 546 561 3 546 552 555 4 546 552 558 4 537 534 540 24 531 534 537 24 525 522 528 5 519 522 525 6 519 522 528 6 510 507 513 21 504 507 510 22 501 498 504 11 501 498 552 12 498 552 555 4 498 552 558 4 495 498 501 13 492 489 495 3 492 489 546 2 489 546 549 2 486 480 489 14 483 480 486 15 483 480 489 14 480 489 492 16 477 480 483 23 477 480 486 23 651 648 654 1 645 642 648 2 645 642 657 3 642 648 651 4 642 648 654 4 633 630 636 20 624 630 633 20 618 612 621 1 615 612 618 1 615 612 621 1 609 612 615 25 609 612 618 25 609 612 621 25 606 603 609 8 600 603 606 10 597 594 600 11 597 594 648 12 594 648 651 4 594 648 654 4 591 594 597 13 588 585 591 3 588 585 642 2 585 642 645 2 582 576 585 14 579 576 582 15 579 576 585 14 576 585 588 16 573 576 579 23 573 576 582 23 747 744 750 1 741 738 744 2 741 738 753 3 738 744 747 4 738 744 750 4 729 726 732 20 720 726 729 20 714 708 717 1 711 708 714 1 711 708 717 1 705 708 711 25 705 708 714 25 705 708 717 25 702 699 705 8 696 699 702 10 693 690 696 11 693 690 744 12 690 744 747 4 690 744 750 4 687 690 693 13 684 681 687 3 684 681 738 2 681 738 741 2 678 672 681 14 675 672 678 15 675 672 681 14 672 681 684 16 669 672 675 23 669 672 678 23 837 834 840 1 831 828 834 2 831 828 843 3 828 834 837 4 828 834 840 4 813 810 816 5 807 810 813 6 807 810 816 6 804 801 807 7 798 795 801 8 795 801 804 9 792 795 798 10 789 786 792 11 789 786 834 12 786 834 837 4 786 834 840 4 783 786 789 13 780 777 783 3 780 777 828 2 777 828 831 2 774 768 777 14 771 768 774 15 771 768 777 14 768 777 780 16 765 768 771 23 765 768 774 23 936 933 939 1 930 927 933 2 930 927 942 3 927 933 936 4 927 933 939 4 915 912 918 5 909 912 915 6 909 912 918 6 906 903 909 19 897 903 906 20 888 885 891 21 882 885 888 22 879 876 882 11 879 876 933 12 876 933 936 4 876 933 939 4 873 876 879 13 870 867 873 3 870 867 927 2 867 927 930 2 864 858 867 14 861 858 864 15 861 858 867 14 858 867 870 16 855 858 861 23 855 858 864 23 1026 1023 1029 1 1020 1017 1023 2 1020 1017 1032 3 1017 1023 1026 4 1017 1023 1029 4 1002 999 1005 5 996 999 1002 6 996 999 1005 6 993 990 996 7 987 984 990 8 984 990 993 9 981 984 987 10 978 975 981 11 978 975 1023 12 975 1023 1026 4 975 1023 1029 4 972 975 978 13 969 966 972 3 969 966 1017 2 966 1017 1020 2 963 957 966 14 960 957 963 15 960 957 966 14 957 966 969 16 954 957 960 23 954 957 963 23 1125 1122 1128 1 1119 1116 1122 2 1119 1116 1131 26 1116 1122 1125 4 1116 1122 1128 4 1116 1131 1134 27 1104 1101 1107 5 1098 1101 1104 6 1098 1101 1107 6 1095 1092 1098 19 1086 1092 1095 20 1077 1074 1080 21 1071 1074 1077 22 1068 1065 1071 11 1068 1065 1122 12 1065 1122 1125 4 1065 1122 1128 4 1062 1065 1068 13 1059 1056 1062 3 1059 1056 1116 2 1056 1116 1119 2 1053 1047 1056 14 1050 1047 1053 15 1050 1047 1056 14 1047 1056 1059 16 1044 1047 1050 23 1044 1047 1053 23 1212 1209 1215 1 1206 1203 1209 2 1206 1203 1218 3 1203 1209 1212 4 1203 1209 1215 4 1188 1185 1191 5 1182 1185 1188 6 1182 1185 1191 6 1179 1176 1182 7 1173 1170 1176 8 1170 1176 1179 9 1167 1170 1173 10 1164 1161 1167 11 1164 1161 1209 12 1161 1209 1212 4 1161 1209 1215 4 1158 1161 1164 13 1155 1152 1158 3 1155 1152 1203 2 1152 1203 1206 2 1149 1143 1152 14 1146 1143 1149 15 1146 1143 1152 14 1143 1152 1155 16 1140 1143 1146 17 1140 1143 1149 17 1137 1140 1143 18 1311 1308 1314 1 1305 1302 1308 2 1305 1302 1317 3 1302 1308 1311 4 1302 1308 1314 4 1290 1287 1293 5 1284 1287 1290 6 1284 1287 1293 6 1281 1278 1284 19 1272 1278 1281 20 1263 1260 1266 21 1257 1260 1263 22 1254 1251 1257 11 1254 1251 1308 12 1251 1308 1311 4 1251 1308 1314 4 1248 1251 1254 13 1245 1242 1248 3 1245 1242 1302 2 1242 1302 1305 2 1239 1233 1242 14 1236 1233 1239 15 1236 1233 1242 14 1233 1242 1245 16 1230 1233 1236 23 1230 1233 1239 23 1401 1398 1404 1 1395 1392 1398 2 1395 1392 1407 3 1392 1398 1401 4 1392 1398 1404 4 1377 1374 1380 5 1371 1374 1377 6 1371 1374 1380 6 1368 1365 1371 7 1362 1359 1365 8 1359 1365 1368 9 1356 1359 1362 10 1353 1350 1356 11 1353 1350 1398 12 1350 1398 1401 4 1350 1398 1404 4 1347 1350 1353 13 1344 1341 1347 3 1344 1341 1392 2 1341 1392 1395 2 1338 1332 1341 14 1335 1332 1338 15 1335 1332 1341 14 1332 1341 1344 16 1329 1332 1335 23 1329 1332 1338 23 1500 1497 1503 1 1494 1491 1497 2 1494 1491 1506 3 1491 1497 1500 4 1491 1497 1503 4 1479 1476 1482 5 1473 1476 1479 6 1473 1476 1482 6 1470 1467 1473 19 1461 1467 1470 20 1452 1449 1455 21 1446 1449 1452 22 1443 1440 1446 11 1443 1440 1497 12 1440 1497 1500 4 1440 1497 1503 4 1437 1440 1443 13 1434 1431 1437 3 1434 1431 1491 2 1431 1491 1494 2 1428 1422 1431 14 1425 1422 1428 15 1425 1422 1431 14 1422 1431 1434 16 1419 1422 1425 23 1419 1422 1428 23 1596 1593 1599 1 1590 1587 1593 2 1590 1587 1602 3 1587 1593 1596 4 1587 1593 1599 4 1578 1575 1581 24 1572 1575 1578 24 1566 1563 1569 5 1560 1563 1566 6 1560 1563 1569 6 1551 1548 1554 21 1545 1548 1551 22 1542 1539 1545 11 1542 1539 1593 12 1539 1593 1596 4 1539 1593 1599 4 1536 1539 1542 13 1533 1530 1536 3 1533 1530 1587 2 1530 1587 1590 2 1527 1521 1530 14 1524 1521 1527 15 1524 1521 1530 14 1521 1530 1533 16 1518 1521 1524 23 1518 1521 1527 23 1692 1689 1695 1 1686 1683 1689 2 1686 1683 1698 3 1683 1689 1692 4 1683 1689 1695 4 1674 1671 1677 24 1668 1671 1674 24 1662 1659 1665 5 1656 1659 1662 6 1656 1659 1665 6 1647 1644 1650 21 1641 1644 1647 22 1638 1635 1641 11 1638 1635 1689 12 1635 1689 1692 4 1635 1689 1695 4 1632 1635 1638 13 1629 1626 1632 3 1629 1626 1683 2 1626 1683 1686 2 1623 1617 1626 14 1620 1617 1623 15 1620 1617 1626 14 1617 1626 1629 16 1614 1617 1620 23 1614 1617 1623 23 1788 1785 1791 1 1782 1779 1785 2 1782 1779 1794 3 1779 1785 1788 4 1779 1785 1791 4 1770 1767 1773 20 1761 1767 1770 20 1755 1749 1758 1 1752 1749 1755 1 1752 1749 1758 1 1746 1749 1752 25 1746 1749 1755 25 1746 1749 1758 25 1743 1740 1746 8 1737 1740 1743 10 1734 1731 1737 11 1734 1731 1785 12 1731 1785 1788 4 1731 1785 1791 4 1728 1731 1734 13 1725 1722 1728 3 1725 1722 1779 2 1722 1779 1782 2 1719 1713 1722 14 1716 1713 1719 15 1716 1713 1722 14 1713 1722 1725 16 1710 1713 1716 23 1710 1713 1719 23 1884 1881 1887 1 1878 1875 1881 2 1878 1875 1890 3 1875 1881 1884 4 1875 1881 1887 4 1866 1863 1869 20 1857 1863 1866 20 1851 1845 1854 1 1848 1845 1851 1 1848 1845 1854 1 1842 1845 1848 25 1842 1845 1851 25 1842 1845 1854 25 1839 1836 1842 8 1833 1836 1839 10 1830 1827 1833 11 1830 1827 1881 12 1827 1881 1884 4 1827 1881 1887 4 1824 1827 1830 13 1821 1818 1824 3 1821 1818 1875 2 1818 1875 1878 2 1815 1809 1818 14 1812 1809 1815 15 1812 1809 1818 14 1809 1818 1821 16 1806 1809 1812 23 1806 1809 1815 23 1974 1971 1977 1 1968 1965 1971 2 1968 1965 1980 3 1965 1971 1974 4 1965 1971 1977 4 1950 1947 1953 5 1944 1947 1950 6 1944 1947 1953 6 1941 1938 1944 7 1935 1932 1938 8 1932 1938 1941 9 1929 1932 1935 10 1926 1923 1929 11 1926 1923 1971 12 1923 1971 1974 4 1923 1971 1977 4 1920 1923 1926 13 1917 1914 1920 3 1917 1914 1965 2 1914 1965 1968 2 1911 1905 1914 14 1908 1905 1911 15 1908 1905 1914 14 1905 1914 1917 16 1902 1905 1908 23 1902 1905 1911 23 2073 2070 2076 1 2067 2064 2070 2 2067 2064 2079 3 2064 2070 2073 4 2064 2070 2076 4 2052 2049 2055 5 2046 2049 2052 6 2046 2049 2055 6 2043 2040 2046 19 2034 2040 2043 20 2025 2022 2028 21 2019 2022 2025 22 2016 2013 2019 11 2016 2013 2070 12 2013 2070 2073 4 2013 2070 2076 4 2010 2013 2016 13 2007 2004 2010 3 2007 2004 2064 2 2004 2064 2067 2 2001 1995 2004 14 1998 1995 2001 15 1998 1995 2004 14 1995 2004 2007 16 1992 1995 1998 23 1992 1995 2001 23 2163 2160 2166 1 2157 2154 2160 2 2157 2154 2169 3 2154 2160 2163 4 2154 2160 2166 4 2139 2136 2142 5 2133 2136 2139 6 2133 2136 2142 6 2130 2127 2133 7 2124 2121 2127 8 2121 2127 2130 9 2118 2121 2124 10 2115 2112 2118 11 2115 2112 2160 12 2112 2160 2163 4 2112 2160 2166 4 2109 2112 2115 13 2106 2103 2109 3 2106 2103 2154 2 2103 2154 2157 2 2100 2094 2103 14 2097 2094 2100 15 2097 2094 2103 14 2094 2103 2106 16 2091 2094 2097 23 2091 2094 2100 23 2262 2259 2265 1 2256 2253 2259 2 2256 2253 2268 26 2253 2259 2262 4 2253 2259 2265 4 2253 2268 2271 27 2241 2238 2244 5 2235 2238 2241 6 2235 2238 2244 6 2232 2229 2235 19 2223 2229 2232 20 2214 2211 2217 21 2208 2211 2214 22 2205 2202 2208 11 2205 2202 2259 12 2202 2259 2262 4 2202 2259 2265 4 2199 2202 2205 13 2196 2193 2199 3 2196 2193 2253 2 2193 2253 2256 2 2190 2184 2193 14 2187 2184 2190 15 2187 2184 2193 14 2184 2193 2196 16 2181 2184 2187 23 2181 2184 2190 23 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 81 84 87 28 81 84 90 28 81 84 93 29 72 66 81 30 66 81 84 31 57 60 63 32 48 45 57 33 45 57 60 34 39 45 48 35 39 45 57 36 33 30 60 37 33 39 45 38 30 24 72 39 30 33 39 40 30 60 57 41 30 60 63 42 24 30 33 43 24 30 60 44 24 72 66 45 21 15 66 30 21 24 30 46 21 24 72 30 15 21 24 47 15 66 72 45 15 66 81 30 6 15 21 48 6 15 66 49 3 6 15 50 180 183 186 28 180 183 189 28 180 183 192 29 171 165 180 30 165 180 183 31 150 147 159 33 147 159 162 51 141 147 150 52 141 147 159 53 138 135 141 54 135 132 162 55 135 141 147 56 132 135 138 57 132 135 141 58 132 162 159 59 129 132 135 60 129 132 162 61 123 120 162 62 123 129 132 63 120 114 171 39 120 123 129 64 120 162 132 65 120 162 159 66 114 120 123 67 114 120 162 68 114 171 165 45 111 105 165 30 111 114 120 46 111 114 171 30 105 111 114 47 105 165 171 45 105 165 180 30 96 105 111 48 96 105 165 49 93 96 105 69 90 84 93 28 87 84 90 70 87 84 93 28 84 93 96 71 270 273 276 28 270 273 279 28 270 273 282 29 261 255 270 30 255 270 273 31 246 249 252 32 237 234 246 33 234 246 249 34 228 234 237 35 228 234 246 36 222 219 249 37 222 228 234 38 219 213 261 39 219 222 228 40 219 249 246 41 219 249 252 42 213 219 222 43 213 219 249 44 213 261 255 45 210 204 255 30 210 213 219 46 210 213 261 30 204 210 213 47 204 255 261 45 204 255 270 30 195 204 210 48 195 204 255 49 192 195 204 69 189 183 192 28 186 183 189 70 186 183 192 28 183 192 195 71 369 372 375 28 369 372 378 28 369 372 381 29 360 354 369 30 354 369 372 31 339 336 348 33 336 348 351 51 330 336 339 52 330 336 348 53 327 324 330 54 324 321 351 55 324 330 336 56 321 324 327 57 321 324 330 58 321 351 348 59 318 321 324 60 318 321 351 61 312 309 351 62 312 318 321 63 309 303 360 39 309 312 318 64 309 351 321 65 309 351 348 66 303 309 312 67 303 309 351 68 303 360 354 45 300 294 354 30 300 303 309 46 300 303 360 30 294 300 303 47 294 354 360 45 294 354 369 30 285 294 300 48 285 294 354 49 282 285 294 69 279 273 282 28 276 273 279 70 276 273 282 28 273 282 285 71 465 468 471 28 465 468 474 28 465 468 477 29 456 450 465 30 450 465 468 31 438 444 447 72 435 438 444 73 426 423 435 33 423 420 447 74 423 435 438 75 420 423 426 76 420 423 435 77 420 447 444 59 417 420 423 78 417 420 447 61 411 408 447 62 411 417 420 63 408 402 456 39 408 411 417 64 408 447 420 65 408 447 444 66 402 408 411 67 402 408 447 68 402 456 450 45 399 393 450 30 399 402 408 46 399 402 456 30 393 399 402 47 393 450 456 45 393 450 465 30 384 393 399 48 384 393 450 49 381 384 393 69 378 372 381 28 375 372 378 70 375 372 381 28 372 381 384 71 561 564 567 28 561 564 570 28 561 564 573 29 552 546 561 30 546 561 564 31 534 540 543 72 531 534 540 73 522 519 531 33 519 516 543 74 519 531 534 75 516 519 522 76 516 519 531 77 516 543 540 59 513 516 519 78 513 516 543 61 507 504 543 62 507 513 516 63 504 498 552 39 504 507 513 64 504 543 516 65 504 543 540 66 498 504 507 67 498 504 543 68 498 552 546 45 495 489 546 30 495 498 504 46 495 498 552 30 489 495 498 47 489 546 552 45 489 546 561 30 480 489 495 48 480 489 546 49 477 480 489 69 474 468 477 28 471 468 474 70 471 468 477 28 468 477 480 71 657 660 663 28 657 660 666 28 657 660 669 29 648 642 657 30 642 657 660 31 630 636 639 54 627 624 630 54 624 630 636 79 612 609 624 80 609 624 627 81 609 624 630 82 603 600 636 37 603 609 612 83 603 609 624 84 600 594 648 39 600 603 609 40 600 636 630 85 600 636 639 42 594 600 603 43 594 600 636 44 594 648 642 45 591 585 642 30 591 594 600 46 591 594 648 30 585 591 594 47 585 642 648 45 585 642 657 30 576 585 591 48 576 585 642 49 573 576 585 69 570 564 573 28 567 564 570 70 567 564 573 28 564 573 576 71 753 756 759 28 753 756 762 28 753 756 765 29 744 738 753 30 738 753 756 31 726 732 735 54 723 720 726 54 720 726 732 79 708 705 720 80 705 720 723 81 705 720 726 82 699 696 732 37 699 705 708 83 699 705 720 84 696 690 744 39 696 699 705 40 696 732 726 85 696 732 735 42 690 696 699 43 690 696 732 44 690 744 738 45 687 681 738 30 687 690 696 46 687 690 744 30 681 687 690 47 681 738 744 45 681 738 753 30 672 681 687 48 672 681 738 49 669 672 681 69 666 660 669 28 663 660 666 70 663 660 669 28 660 669 672 71 843 846 849 28 843 846 852 28 843 846 855 29 834 828 843 30 828 843 846 31 819 822 825 32 810 807 819 33 807 819 822 34 801 807 810 35 801 807 819 36 795 792 822 37 795 801 807 38 792 786 834 39 792 795 801 40 792 822 819 41 792 822 825 42 786 792 795 43 786 792 822 44 786 834 828 45 783 777 828 30 783 786 792 46 783 786 834 30 777 783 786 47 777 828 834 45 777 828 843 30 768 777 783 48 768 777 828 49 765 768 777 69 762 756 765 28 759 756 762 70 759 756 765 28 756 765 768 71 942 945 948 28 942 945 951 28 942 945 954 29 933 927 942 30 927 942 945 31 912 909 921 33 909 921 924 51 903 909 912 52 903 909 921 53 900 897 903 54 897 894 924 55 897 903 909 56 894 897 900 57 894 897 903 58 894 924 921 59 891 894 897 60 891 894 924 61 885 882 924 62 885 891 894 63 882 876 933 39 882 885 891 64 882 924 894 65 882 924 921 66 876 882 885 67 876 882 924 68 876 933 927 45 873 867 927 30 873 876 882 46 873 876 933 30 867 873 876 47 867 927 933 45 867 927 942 30 858 867 873 48 858 867 927 49 855 858 867 69 852 846 855 28 849 846 852 70 849 846 855 28 846 855 858 71 1032 1035 1038 28 1032 1035 1041 28 1032 1035 1044 29 1023 1017 1032 30 1017 1032 1035 31 1008 1011 1014 32 999 996 1008 33 996 1008 1011 34 990 996 999 35 990 996 1008 36 984 981 1011 37 984 990 996 38 981 975 1023 39 981 984 990 40 981 1011 1008 41 981 1011 1014 42 975 981 984 43 975 981 1011 44 975 1023 1017 45 972 966 1017 30 972 975 981 46 972 975 1023 30 966 972 975 47 966 1017 1023 45 966 1017 1032 30 957 966 972 48 957 966 1017 49 954 957 966 69 951 945 954 28 948 945 951 70 948 945 954 28 945 954 957 71 1122 1116 1131 86 1101 1098 1110 33 1098 1110 1113 51 1092 1098 1101 52 1092 1098 1110 53 1089 1086 1092 54 1086 1083 1113 55 1086 1092 1098 56 1083 1086 1089 57 1083 1086 1092 58 1083 1113 1110 59 1080 1083 1086 60 1080 1083 1113 61 1074 1071 1113 62 1074 1080 1083 63 1071 1065 1122 39 1071 1074 1080 64 1071 1113 1083 65 1071 1113 1110 66 1065 1071 1074 67 1065 1071 1113 68 1065 1122 1116 45 1062 1056 1116 30 1062 1065 1071 46 1062 1065 1122 30 1056 1062 1065 47 1056 1116 1122 45 1056 1116 1131 86 1047 1056 1062 48 1047 1056 1116 49 1044 1047 1056 69 1041 1035 1044 28 1038 1035 1041 70 1038 1035 1044 28 1035 1044 1047 71 1218 1221 1224 28 1218 1221 1227 28 1218 1221 1230 29 1209 1203 1218 30 1203 1218 1221 31 1194 1197 1200 32 1185 1182 1194 33 1182 1194 1197 34 1176 1182 1185 35 1176 1182 1194 36 1170 1167 1197 37 1170 1176 1182 38 1167 1161 1209 39 1167 1170 1176 40 1167 1197 1194 41 1167 1197 1200 42 1161 1167 1170 43 1161 1167 1197 44 1161 1209 1203 45 1158 1152 1203 30 1158 1161 1167 46 1158 1161 1209 30 1152 1158 1161 47 1152 1203 1209 45 1152 1203 1218 30 1143 1152 1158 48 1143 1152 1203 49 1140 1143 1152 50 1317 1320 1323 28 1317 1320 1326 28 1317 1320 1329 29 1308 1302 1317 30 1302 1317 1320 31 1287 1284 1296 33 1284 1296 1299 51 1278 1284 1287 52 1278 1284 1296 53 1275 1272 1278 54 1272 1269 1299 55 1272 1278 1284 56 1269 1272 1275 57 1269 1272 1278 58 1269 1299 1296 59 1266 1269 1272 60 1266 1269 1299 61 1260 1257 1299 62 1260 1266 1269 63 1257 1251 1308 39 1257 1260 1266 64 1257 1299 1269 65 1257 1299 1296 66 1251 1257 1260 67 1251 1257 1299 68 1251 1308 1302 45 1248 1242 1302 30 1248 1251 1257 46 1248 1251 1308 30 1242 1248 1251 47 1242 1302 1308 45 1242 1302 1317 30 1233 1242 1248 48 1233 1242 1302 49 1230 1233 1242 69 1227 1221 1230 28 1224 1221 1227 70 1224 1221 1230 28 1221 1230 1233 71 1407 1410 1413 28 1407 1410 1416 28 1407 1410 1419 29 1398 1392 1407 30 1392 1407 1410 31 1383 1386 1389 32 1374 1371 1383 33 1371 1383 1386 34 1365 1371 1374 35 1365 1371 1383 36 1359 1356 1386 37 1359 1365 1371 38 1356 1350 1398 39 1356 1359 1365 40 1356 1386 1383 41 1356 1386 1389 42 1350 1356 1359 43 1350 1356 1386 44 1350 1398 1392 45 1347 1341 1392 30 1347 1350 1356 46 1347 1350 1398 30 1341 1347 1350 47 1341 1392 1398 45 1341 1392 1407 30 1332 1341 1347 48 1332 1341 1392 49 1329 1332 1341 69 1326 1320 1329 28 1323 1320 1326 70 1323 1320 1329 28 1320 1329 1332 71 1506 1509 1512 28 1506 1509 1515 28 1506 1509 1518 29 1497 1491 1506 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2082 2088 70 2085 2082 2091 28 2082 2091 2094 71 2259 2253 2268 86 2238 2235 2247 33 2235 2247 2250 51 2229 2235 2238 52 2229 2235 2247 53 2226 2223 2229 54 2223 2220 2250 55 2223 2229 2235 56 2220 2223 2226 57 2220 2223 2229 58 2220 2250 2247 59 2217 2220 2223 60 2217 2220 2250 61 2211 2208 2250 62 2211 2217 2220 63 2208 2202 2259 39 2208 2211 2217 64 2208 2250 2220 65 2208 2250 2247 66 2202 2208 2211 67 2202 2208 2250 68 2202 2259 2253 45 2199 2193 2253 30 2199 2202 2208 46 2199 2202 2259 30 2193 2199 2202 47 2193 2253 2259 45 2193 2253 2268 86 2184 2193 2199 48 2184 2193 2253 49 2181 2184 2193 69 2178 2172 2181 28 2175 2172 2178 70 2175 2172 2181 28 2172 2181 2184 71 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 78 72 66 81 1 78 72 -66 81 2 75 72 66 81 1 75 72 -66 81 2 69 66 72 75 3 69 66 72 78 3 69 66 81 84 4 54 48 45 57 5 51 48 45 57 5 42 39 45 48 6 42 39 45 57 6 39 45 48 51 5 39 45 48 54 5 36 33 30 60 7 36 33 39 42 8 36 33 39 45 8 30 24 72 75 3 30 24 72 78 3 30 33 39 42 8 27 24 30 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