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1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+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 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 12 13 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 8 8 14 11 6 8 8 15 8 15 8 15 8 15 8 3 4 5 6 2 7 2 1 1 8 11 6 8 16 11 8 14 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 7 7 11 6 8 11 6 6 11 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 3 4 17 1 17 1 1 18 18 19 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 20 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 7 7 12 13 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 8 8 14 11 6 8 8 15 8 15 8 15 8 15 8 3 4 5 6 2 7 2 1 1 8 11 6 8 16 11 8 14 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 3 4 17 1 17 1 1 18 18 19 5 6 2 7 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 7 7 11 6 8 11 6 6 11 6 6 3 4 5 6 2 7 2 1 1 2 1 2 1 1 1 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 3 4 5 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 2 7 2 1 1 2 1 1 8 9 9 3 4 5 6 2 7 2 7 7 20 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 10 10 11 6 6 6 3 4 5 6 2 7 2 1 1 1 3 4 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 6 9 5 6 3 2 2 1 1 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 8 4 3 6 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 4 3 2 1 1 6 7 4 3 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 6 9 5 6 3 2 2 1 1 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 191 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 192 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 193 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 194 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 195 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 196 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 197 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 198 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 199 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 200 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 201 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 202 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 203 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 204 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 205 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 206 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 207 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 189 208 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 209 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE GLU VAL LYS GLN LEU GLU ALA GLU VAL GLU GLU LEU GLU SER GLU LEU TRP HID LEU GLU ASN GLU VAL ALA ARG LEU PRG LYS GLU ASN ALA GLU CYX GLU ALA NHE ACE LYS VAL LYS GLN LEU LYS ALA LYS VAL GLU GLU LEU LYS SER LYS LEU TRP HID LEU LYS ASN PRG VAL ALA ARG LEU LYS LYS LYS ASN ALA GLU CYX LYS ALA NHE %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 22 38 60 77 96 111 121 136 152 167 182 201 216 227 242 261 285 302 321 336 350 365 381 391 415 434 446 468 483 497 507 522 532 547 557 560 566 588 604 626 643 662 684 694 716 732 747 762 781 803 814 836 855 879 896 915 937 951 963 979 989 1013 1032 1054 1076 1098 1112 1122 1137 1147 1169 1179 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.52600000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 6.56000000E+02 3.40000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 5.27300000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.17000000E+02 3.10000000E+02 3.10000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.67000000E+02 4.69000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 4.88000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.17000000E+02 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 4.33700000E+02 8.37300000E+02 3.75900000E+02 2.95900000E+02 3.75900000E+02 2.32500000E+02 2.43200000E+02 2.63800000E+02 1.66000000E+02 2.27000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.21800000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.25000000E+00 1.09000000E+00 1.52200000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01300000E+00 1.44900000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.52200000E+00 1.52600000E+00 1.52600000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.08000000E+00 1.40400000E+00 1.40000000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.08000000E+00 1.39400000E+00 1.08000000E+00 1.33500000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.50400000E+00 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 1.06700000E+00 1.19800000E+00 1.09700000E+00 1.46700000E+00 1.09700000E+00 1.53800000E+00 1.52400000E+00 1.46200000E+00 2.03800000E+00 1.81000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+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 6.30000000E+01 6.30000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 4.48000000E+01 4.89000000E+01 3.90000000E+01 5.80000000E+01 4.68000000E+01 7.00000000E+01 4.68000000E+01 6.63000000E+01 8.46000000E+01 4.74000000E+01 6.53000000E+01 4.61000000E+01 8.45000000E+01 6.14000000E+01 8.32000000E+01 6.80000000E+01 5.00000000E+01 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.19911580E+00 1.91113635E+00 1.91113635E+00 2.04203610E+00 1.91113635E+00 1.93906163E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00 2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 1.93906163E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.94080696E+00 2.12755727E+00 3.12606056E+00 1.90956555E+00 1.87762601E+00 3.11558858E+00 1.91637234E+00 2.03505478E+00 1.91637234E+00 1.94970814E+00 2.15024656E+00 1.89839544E+00 1.93801443E+00 2.05390434E+00 1.90345690E+00 1.91113635E+00 1.94796281E+00 1.80990721E+00 1.91113635E+00 2.00189351E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 4.21000000E-01 3.93000000E-01 1.44000000E-01 1.45000000E-01 1.55555556E-01 1.50000000E-01 3.90000000E-01 6.40000000E-02 0.00000000E+00 1.60000000E-01 1.36700000E+00 2.22000000E-01 6.08000000E-01 5.60000000E-02 1.00000000E-01 1.84000000E-01 7.80000000E-02 0.00000000E+00 0.00000000E+00 4.06000000E-01 2.89000000E-01 1.48000000E-01 1.12000000E-01 3.37000000E-01 2.16000000E-01 1.00000000E-03 2.00000000E-01 2.50000000E-01 1.80000000E-01 6.09000000E-01 8.45000000E-01 8.50000000E-02 4.20000000E-02 1.96000000E-01 8.30000000E-02 4.12000000E-01 1.38000000E-01 7.06000000E-01 6.20000000E-01 1.90000000E-01 3.79000000E-01 2.70000000E-02 1.42000000E-01 1.79000000E-01 9.80000000E-02 2.59000000E-01 7.30000000E-02 6.61000000E-01 2.18000000E-01 4.01000000E-01 1.29000000E-01 1.66666667E-01 2.50000000E-01 2.11000000E-01 4.44000000E-01 2.67000000E-01 7.00000000E-03 6.66000000E-01 2.46000000E-01 1.60000000E-01 3.62500000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 1.70000000E-02 3.53000000E-01 2.34000000E-01 7.40000000E-02 3.65000000E-01 4.08000000E-01 8.19000000E-01 9.50000000E-02 7.90000000E-02 3.13000000E-01 3.10000000E-02 5.00000000E+00 1.40000000E+00 2.40000000E+00 2.32500000E+00 5.15000000E+00 1.43000000E-01 2.44000000E-01 2.19000000E-01 2.50000000E-02 1.60000000E-01 3.92000000E-01 6.86000000E-01 3.70000000E-02 6.74000000E-01 7.50000000E-01 1.22000000E-01 1.00000000E-02 3.06000000E-01 2.21000000E-01 8.90000000E-02 1.04600000E+00 3.03000000E-01 3.30000000E-02 1.07000000E-01 8.28000000E-01 4.85000000E-01 3.01000000E-01 8.00000000E-03 6.88000000E-01 2.97000000E-01 5.90000000E-02 2.70000000E-01 4.20000000E-01 1.20000000E-01 8.30000000E-01 4.00000000E-02 2.70000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 6.02000000E-01 3.94000000E-01 3.23000000E-01 2.78000000E-01 5.60000000E-02 6.66000000E-01 3.02000000E-01 1.35000000E-01 3.33333333E-01 4.20000000E-01 4.48000000E+00 6.82000000E-01 3.79000000E-01 4.69000000E-01 2.10000000E-02 1.05000000E+01 1.10000000E+00 1.00000000E+00 0.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 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 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 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 3.14159400E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+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 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 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) 7.94617769E+03 1.01372942E+05 1.04308023E+06 8.12662403E+04 8.53193737E+05 6.96551276E+05 5.68021765E+04 6.37913494E+05 5.17507491E+05 3.76435470E+05 7.93773615E+04 8.61458248E+05 7.01106848E+05 5.15491878E+05 7.02078680E+05 9.47421632E+01 2.26409483E+03 1.71458823E+03 9.87857350E+02 1.52360475E+03 1.34728399E-01 5.10916075E+03 6.78771368E+04 5.42099106E+04 3.74148715E+04 5.26221036E+04 5.38411501E+01 3.25969625E+03 8.98799076E+04 9.24822270E+05 7.56463928E+05 5.65590822E+05 7.63791460E+05 2.00740581E+03 6.01816484E+04 8.19971662E+05 5.63419090E+04 6.47841731E+05 5.24402060E+05 3.78641356E+05 5.20462539E+05 9.14858779E+02 3.69471530E+04 5.74393458E+05 3.79876399E+05 1.42703904E+03 2.27401052E+04 1.78601506E+04 1.16505362E+04 1.68636880E+04 8.45902425E+00 8.79040886E+02 2.01619733E+04 1.12780457E+04 2.01823541E+02 9.33217616E+04 9.95480466E+05 8.11497350E+05 5.99897901E+05 8.14793385E+05 1.88178855E+03 6.20665997E+04 8.82619071E+05 6.06829342E+05 2.01791425E+04 9.44293233E+05 7.08225575E+04 7.91544157E+05 6.42430744E+05 4.68011805E+05 6.40405042E+05 1.24900897E+03 4.66922514E+04 7.01803794E+05 4.71003287E+05 1.45985502E+04 7.44975864E+05 5.81803229E+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 5.47737117E+03 7.18621074E+04 5.74592031E+04 3.98127143E+04 5.58833643E+04 5.99788431E+01 3.50301067E+03 6.37148278E+04 3.93690817E+04 9.55000044E+02 6.58473870E+04 4.96707306E+04 0.00000000E+00 3.76169105E+03 6.73963720E+03 8.59947003E+04 6.89371259E+04 4.81820985E+04 6.73331169E+04 8.03166617E+01 4.33325458E+03 7.62451550E+04 4.77908183E+04 1.21014911E+03 7.91627154E+04 6.00750218E+04 0.00000000E+00 4.64559155E+03 5.71629601E+03 4.43530964E+03 5.98885646E+04 4.77581094E+04 3.27958584E+04 4.62444096E+04 4.44659845E+01 2.82099197E+03 5.30987710E+04 3.23283631E+04 7.50063100E+02 5.46147253E+04 4.09427581E+04 0.00000000E+00 3.03448006E+03 3.76169105E+03 2.43828624E+03 1.00235148E+05 1.03184851E+06 8.43969952E+05 6.30925504E+05 8.52084164E+05 2.23577481E+03 6.71095195E+04 9.14863930E+05 6.40712560E+05 2.24743442E+04 9.84684600E+05 7.82881336E+05 0.00000000E+00 7.10513128E+04 8.50294791E+04 5.92092559E+04 1.02073671E+06 1.43334551E+05 1.44793073E+06 1.18640578E+06 8.92208123E+05 1.20132739E+06 3.37137075E+03 9.63038486E+04 1.28377333E+06 9.07927644E+05 3.27592795E+04 1.38616450E+06 1.10662338E+06 0.00000000E+00 1.01849631E+05 1.21592442E+05 8.50862112E+04 1.43239677E+06 2.00671338E+06 7.41026906E+03 9.38067954E+04 7.52549148E+04 5.27277400E+04 7.35931098E+04 9.04434904E+01 4.77162373E+03 8.31715633E+04 5.23449021E+04 1.34169202E+03 8.64679274E+04 6.57310418E+04 0.00000000E+00 5.11317150E+03 6.28513799E+03 4.14474284E+03 9.27554496E+04 1.32549375E+05 6.90855956E+03 2.11783234E+05 2.11351845E+06 1.73376823E+06 1.30884564E+06 1.75889445E+06 5.15374979E+03 1.42615819E+05 1.87390085E+06 1.33368524E+06 4.90026081E+04 2.02752779E+06 1.62294350E+06 0.00000000E+00 1.50723105E+05 1.79659945E+05 1.26117560E+05 2.09089895E+06 2.92607619E+06 1.95762765E+05 4.26366419E+06 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 2.57122925E+01 1.39078880E+02 6.75612247E+02 1.21392023E+02 5.95658566E+02 5.24668528E+02 1.11953944E+02 5.68167388E+02 4.98871431E+02 4.69350655E+02 1.36094315E+02 6.78964813E+02 5.97113873E+02 5.64804067E+02 6.77820248E+02 2.33785449E+00 1.73073921E+01 1.46824710E+01 1.22938581E+01 1.57004457E+01 7.34107347E-02 1.92174397E+01 1.06076943E+02 9.24130897E+01 8.46911674E+01 1.03284425E+02 1.64271443E+00 1.43076527E+01 1.23310980E+02 5.99015525E+02 5.28126496E+02 5.03752097E+02 6.01987997E+02 1.53451874E+01 9.40505980E+01 5.31102864E+02 1.22044000E+02 6.26720080E+02 5.49675335E+02 5.15240418E+02 6.21191325E+02 1.29497639E+01 9.21192136E+01 5.55666448E+02 5.64885984E+02 1.01563736E+01 6.13981767E+01 5.30440533E+01 4.72594809E+01 5.84691813E+01 6.51126010E-01 7.42992380E+00 5.44372326E+01 5.08951803E+01 3.56012899E+00 1.48987394E+02 7.36907417E+02 6.48597119E+02 6.15165511E+02 7.37244936E+02 1.76168249E+01 1.13252061E+02 6.53361429E+02 6.77220874E+02 6.45756063E+01 8.01323529E+02 1.36896727E+02 6.93079947E+02 6.08686716E+02 5.73100668E+02 6.89389438E+02 1.51381989E+01 1.03606917E+02 6.14502845E+02 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1.20800124E+03 1.57633023E+03 2.29782888E+02 2.19459223E+03 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 39 42 6 39 45 6 30 33 6 30 36 6 24 27 9 18 21 12 93 96 3 93 99 3 93 102 3 81 84 3 81 87 3 81 90 3 75 78 14 69 72 9 63 66 12 159 162 17 159 165 17 159 168 17 150 153 18 150 156 18 141 144 20 141 147 20 132 135 20 132 138 20 123 126 20 123 129 20 117 120 9 111 114 12 213 216 12 213 219 12 198 201 6 198 204 6 189 192 6 189 195 6 183 186 9 177 180 12 267 270 3 267 273 3 267 276 3 255 258 3 255 261 3 255 264 3 249 252 14 240 243 6 240 246 6 234 237 9 228 231 12 306 309 6 306 312 6 297 300 6 297 303 6 291 294 9 285 288 12 342 345 3 342 348 3 342 351 3 336 339 9 330 333 12 381 384 6 381 387 6 372 375 6 372 378 6 366 369 9 360 363 12 435 438 3 435 441 3 435 444 3 423 426 3 423 429 3 423 432 3 417 420 14 411 414 9 405 408 12 474 477 6 474 480 6 465 468 6 465 471 6 459 462 9 453 456 12 519 522 6 519 525 6 510 513 6 510 516 6 504 507 9 498 501 12 582 585 3 582 588 3 582 591 3 570 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3 1152 1161 3 1146 1149 9 1140 1143 12 1227 1230 49 1227 1233 49 1218 1221 49 1218 1224 49 1209 1212 49 1200 1203 51 1200 1206 51 1191 1194 20 1191 1197 20 1182 1185 20 1182 1188 20 1176 1179 9 1170 1173 12 1281 1284 3 1281 1287 3 1281 1290 3 1269 1272 3 1269 1275 3 1269 1278 3 1263 1266 14 1254 1257 6 1254 1260 6 1248 1251 9 1242 1245 12 1329 1332 53 1317 1320 55 1317 1323 55 1311 1314 57 1299 1302 12 1383 1386 17 1383 1389 17 1383 1392 17 1374 1377 18 1374 1380 18 1365 1368 20 1365 1371 20 1356 1359 20 1356 1362 20 1347 1350 20 1347 1353 20 1341 1344 9 1335 1338 12 1422 1425 6 1422 1428 6 1413 1416 6 1413 1419 6 1407 1410 9 1401 1404 12 1473 1476 12 1473 1479 12 1458 1461 6 1458 1464 6 1452 1455 9 1446 1449 12 1500 1503 3 1500 1506 3 1500 1509 3 1494 1497 9 1488 1491 12 1539 1542 6 1539 1545 6 1530 1533 6 1530 1536 6 1524 1527 9 1518 1521 12 1575 1578 27 1575 1581 27 1569 1572 9 1563 1566 12 1614 1617 6 1614 1620 6 1605 1608 6 1605 1611 6 1599 1602 9 1593 1596 12 1650 1653 3 1650 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2994 2997 51 2994 3000 51 2985 2988 20 2985 2991 20 2976 2979 20 2976 2982 20 2970 2973 9 2964 2967 12 3075 3078 3 3075 3081 3 3075 3084 3 3063 3066 3 3063 3069 3 3063 3072 3 3057 3060 14 3048 3051 6 3048 3054 6 3042 3045 9 3036 3039 12 3141 3144 17 3141 3147 17 3141 3150 17 3132 3135 18 3132 3138 18 3123 3126 20 3123 3129 20 3114 3117 20 3114 3120 20 3105 3108 20 3105 3111 20 3099 3102 9 3093 3096 12 3207 3210 17 3207 3213 17 3207 3216 17 3198 3201 18 3198 3204 18 3189 3192 20 3189 3195 20 3180 3183 20 3180 3186 20 3171 3174 20 3171 3177 20 3165 3168 9 3159 3162 12 3273 3276 17 3273 3279 17 3273 3282 17 3264 3267 18 3264 3270 18 3255 3258 20 3255 3261 20 3246 3249 20 3246 3252 20 3237 3240 20 3237 3243 20 3231 3234 9 3225 3228 12 3318 3321 12 3318 3324 12 3303 3306 6 3303 3309 6 3297 3300 9 3291 3294 12 3345 3348 3 3345 3351 3 3345 3354 3 3339 3342 9 3333 3336 12 3384 3387 6 3384 3390 6 3375 3378 6 3375 3381 6 3369 3372 9 3363 3366 12 3420 3423 27 3420 3426 27 3414 3417 9 3408 3411 12 3486 3489 17 3486 3492 17 3486 3495 17 3477 3480 18 3477 3483 18 3468 3471 20 3468 3474 20 3459 3462 20 3459 3465 20 3450 3453 20 3450 3456 20 3444 3447 9 3438 3441 12 3516 3519 3 3516 3522 3 3516 3525 3 3510 3513 9 3504 3507 12 3534 3537 12 3534 3540 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 57 60 1 57 63 2 48 51 5 48 54 5 39 48 7 30 39 8 24 30 10 24 57 11 18 24 13 105 108 1 105 111 2 75 81 15 75 93 15 69 75 16 69 105 11 63 69 13 171 174 1 171 177 2 150 159 19 141 150 21 132 141 21 123 132 21 117 123 22 117 171 11 111 117 13 222 225 1 222 228 2 207 210 1 207 213 2 198 207 23 189 198 8 183 189 10 183 222 11 177 183 13 279 282 1 279 285 2 249 255 15 249 267 15 240 249 24 234 240 10 234 279 11 228 234 13 324 327 1 324 330 2 315 318 5 315 321 5 306 315 7 297 306 8 291 297 10 291 324 11 285 291 13 354 357 1 354 360 2 336 342 25 336 354 11 330 336 13 399 402 1 399 405 2 390 393 5 390 396 5 381 390 7 372 381 8 366 372 10 366 399 11 360 366 13 447 450 1 447 453 2 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2433 2439 2 2418 2427 28 2412 2418 10 2412 2433 11 2406 2412 13 2499 2502 1 2499 2505 2 2478 2487 19 2469 2478 21 2460 2469 21 2451 2460 21 2445 2451 22 2445 2499 11 2439 2445 13 2556 2559 1 2556 2562 2 2526 2532 15 2526 2544 15 2517 2526 24 2511 2517 10 2511 2556 11 2505 2511 13 2628 2631 1 2628 2634 2 2619 2625 30 2613 2619 31 2607 2613 31 2601 2607 31 2598 2601 32 2598 2625 33 2592 2598 35 2586 2592 37 2583 2586 38 2583 2625 39 2574 2583 40 2568 2574 25 2568 2628 11 2562 2568 13 2679 2682 1 2679 2685 2 2670 2673 42 2664 2670 44 2658 2664 45 2655 2658 46 2655 2673 47 2646 2655 48 2640 2646 25 2640 2679 11 2634 2640 13 2736 2739 1 2736 2742 2 2706 2712 15 2706 2724 15 2697 2706 24 2691 2697 10 2691 2736 11 2685 2691 13 2802 2805 1 2802 2808 2 2781 2790 19 2772 2781 21 2763 2772 21 2754 2763 21 2748 2754 22 2748 2802 11 2742 2748 13 2844 2847 1 2844 2850 2 2829 2832 1 2829 2835 2 2820 2829 23 2814 2820 10 2814 2844 11 2808 2814 13 2877 2880 54 2868 2877 56 2862 2868 58 2856 2859 1 2856 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3384 8 3369 3375 10 3369 3402 11 3363 3369 13 3432 3435 1 3432 3438 2 3420 3429 62 3414 3420 10 3414 3432 11 3408 3414 13 3498 3501 1 3498 3504 2 3477 3486 19 3468 3477 21 3459 3468 21 3450 3459 21 3444 3450 22 3444 3498 11 3438 3444 13 3528 3531 1 3528 3534 2 3510 3516 25 3510 3528 11 3504 3510 13 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 18 21 2 9 3 12 4 6 3 9 5 6 3 12 4 0 3 6 5 0 3 9 5 0 3 12 4 57 63 66 2 45 39 48 9 42 39 45 10 42 39 48 9 36 30 39 12 33 30 36 10 33 30 39 12 30 39 42 12 30 39 45 12 27 24 30 15 27 24 57 16 24 30 33 17 24 30 36 17 21 18 24 21 18 24 27 22 105 111 114 2 99 93 102 5 96 93 99 5 96 93 102 5 87 81 90 5 84 81 87 5 84 81 90 5 78 75 81 26 78 75 93 26 75 81 84 28 75 81 87 28 75 81 90 28 75 93 96 28 75 93 99 28 75 93 102 28 72 69 75 29 72 69 105 16 69 75 78 30 66 63 69 21 63 69 72 22 171 177 180 2 165 159 168 33 162 159 165 33 162 159 168 33 156 150 159 34 153 150 156 35 153 150 159 34 150 159 162 36 150 159 165 36 150 159 168 36 147 141 150 37 144 141 147 38 144 141 150 37 141 150 153 39 141 150 156 39 138 132 141 37 135 132 138 38 135 132 141 37 132 141 144 37 132 141 147 37 129 123 132 37 126 123 129 38 126 123 132 37 123 132 135 37 123 132 138 37 120 117 123 43 120 117 171 16 117 123 126 44 117 123 129 44 114 111 117 21 111 117 120 22 222 228 231 2 216 213 219 47 207 213 216 2 207 213 219 2 204 198 207 48 201 198 204 10 201 198 207 48 195 189 198 12 192 189 195 10 192 189 198 12 189 198 201 12 189 198 204 12 186 183 189 15 186 183 222 16 183 189 192 17 183 189 195 17 180 177 183 21 177 183 186 22 279 285 288 2 273 267 276 5 270 267 273 5 270 267 276 5 261 255 264 5 258 255 261 5 258 255 264 5 252 249 255 26 252 249 267 26 249 255 258 28 249 255 261 28 249 255 264 28 249 267 270 28 249 267 273 28 249 267 276 28 246 240 249 52 243 240 246 10 243 240 249 52 240 249 252 53 237 234 240 15 237 234 279 16 234 240 243 17 234 240 246 17 231 228 234 21 228 234 237 22 324 330 333 2 312 306 315 9 309 306 312 10 309 306 315 9 303 297 306 12 300 297 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2970 2976 43 2973 2970 3030 16 2970 2976 2979 44 2970 2976 2982 44 2967 2964 2970 21 2964 2970 2973 22 3087 3093 3096 2 3081 3075 3084 5 3078 3075 3081 5 3078 3075 3084 5 3069 3063 3072 5 3066 3063 3069 5 3066 3063 3072 5 3060 3057 3063 26 3060 3057 3075 26 3057 3063 3066 28 3057 3063 3069 28 3057 3063 3072 28 3057 3075 3078 28 3057 3075 3081 28 3057 3075 3084 28 3054 3048 3057 52 3051 3048 3054 10 3051 3048 3057 52 3048 3057 3060 53 3045 3042 3048 15 3045 3042 3087 16 3042 3048 3051 17 3042 3048 3054 17 3039 3036 3042 21 3036 3042 3045 22 3153 3159 3162 2 3147 3141 3150 33 3144 3141 3147 33 3144 3141 3150 33 3138 3132 3141 34 3135 3132 3138 35 3135 3132 3141 34 3132 3141 3144 36 3132 3141 3147 36 3132 3141 3150 36 3129 3123 3132 37 3126 3123 3129 38 3126 3123 3132 37 3123 3132 3135 39 3123 3132 3138 39 3120 3114 3123 37 3117 3114 3120 38 3117 3114 3123 37 3114 3123 3126 37 3114 3123 3129 37 3111 3105 3114 37 3108 3105 3111 38 3108 3105 3114 37 3105 3114 3117 37 3105 3114 3120 37 3102 3099 3105 43 3102 3099 3153 16 3099 3105 3108 44 3099 3105 3111 44 3096 3093 3099 21 3093 3099 3102 22 3219 3225 3228 2 3213 3207 3216 33 3210 3207 3213 33 3210 3207 3216 33 3204 3198 3207 34 3201 3198 3204 35 3201 3198 3207 34 3198 3207 3210 36 3198 3207 3213 36 3198 3207 3216 36 3195 3189 3198 37 3192 3189 3195 38 3192 3189 3198 37 3189 3198 3201 39 3189 3198 3204 39 3186 3180 3189 37 3183 3180 3186 38 3183 3180 3189 37 3180 3189 3192 37 3180 3189 3195 37 3177 3171 3180 37 3174 3171 3177 38 3174 3171 3180 37 3171 3180 3183 37 3171 3180 3186 37 3168 3165 3171 43 3168 3165 3219 16 3165 3171 3174 44 3165 3171 3177 44 3162 3159 3165 21 3159 3165 3168 22 3285 3291 3294 2 3279 3273 3282 33 3276 3273 3279 33 3276 3273 3282 33 3270 3264 3273 34 3267 3264 3270 35 3267 3264 3273 34 3264 3273 3276 36 3264 3273 3279 36 3264 3273 3282 36 3261 3255 3264 37 3258 3255 3261 38 3258 3255 3264 37 3255 3264 3267 39 3255 3264 3270 39 3252 3246 3255 37 3249 3246 3252 38 3249 3246 3255 37 3246 3255 3258 37 3246 3255 3261 37 3243 3237 3246 37 3240 3237 3243 38 3240 3237 3246 37 3237 3246 3249 37 3237 3246 3252 37 3234 3231 3237 43 3234 3231 3285 16 3231 3237 3240 44 3231 3237 3243 44 3228 3225 3231 21 3225 3231 3234 22 3327 3333 3336 2 3321 3318 3324 47 3312 3318 3321 2 3312 3318 3324 2 3309 3303 3312 48 3306 3303 3309 10 3306 3303 3312 48 3300 3297 3303 15 3300 3297 3327 16 3297 3303 3306 17 3297 3303 3309 17 3294 3291 3297 21 3291 3297 3300 22 3357 3363 3366 2 3351 3345 3354 5 3348 3345 3351 5 3348 3345 3354 5 3342 3339 3345 57 3342 3339 3357 16 3339 3345 3348 58 3339 3345 3351 58 3339 3345 3354 58 3336 3333 3339 21 3333 3339 3342 22 3402 3408 3411 2 3390 3384 3393 9 3387 3384 3390 10 3387 3384 3393 9 3381 3375 3384 12 3378 3375 3381 10 3378 3375 3384 12 3375 3384 3387 12 3375 3384 3390 12 3372 3369 3375 15 3372 3369 3402 16 3369 3375 3378 17 3369 3375 3381 17 3366 3363 3369 21 3363 3369 3372 22 3432 3438 3441 2 3426 3420 3429 130 3423 3420 3426 61 3423 3420 3429 130 3417 3414 3420 15 3417 3414 3432 16 3414 3420 3423 63 3414 3420 3426 63 3411 3408 3414 21 3408 3414 3417 22 3498 3504 3507 2 3492 3486 3495 33 3489 3486 3492 33 3489 3486 3495 33 3483 3477 3486 34 3480 3477 3483 35 3480 3477 3486 34 3477 3486 3489 36 3477 3486 3492 36 3477 3486 3495 36 3474 3468 3477 37 3471 3468 3474 38 3471 3468 3477 37 3468 3477 3480 39 3468 3477 3483 39 3465 3459 3468 37 3462 3459 3465 38 3462 3459 3468 37 3459 3468 3471 37 3459 3468 3474 37 3456 3450 3459 37 3453 3450 3456 38 3453 3450 3459 37 3450 3459 3462 37 3450 3459 3465 37 3447 3444 3450 43 3447 3444 3498 16 3444 3450 3453 44 3444 3450 3456 44 3441 3438 3444 21 3438 3444 3447 22 3528 3534 3537 2 3528 3534 3540 2 3522 3516 3525 5 3519 3516 3522 5 3519 3516 3525 5 3513 3510 3516 57 3513 3510 3528 16 3510 3516 3519 58 3510 3516 3522 58 3510 3516 3525 58 3507 3504 3510 21 3504 3510 3513 22 3537 3534 3540 47 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 60 57 63 1 57 63 69 3 51 48 54 8 39 48 51 11 39 48 54 11 30 24 57 13 30 39 48 14 24 30 39 18 24 57 60 19 24 57 63 20 18 24 30 23 18 24 57 24 108 105 111 1 105 111 117 3 81 75 93 25 75 69 105 27 69 75 81 31 69 75 93 31 69 105 108 19 69 105 111 20 63 69 75 32 63 69 105 24 174 171 177 1 171 177 183 3 141 150 159 40 132 141 150 41 123 117 171 42 123 132 141 41 117 123 132 45 117 171 174 19 117 171 177 20 111 117 123 46 111 117 171 24 225 222 228 1 222 228 234 3 210 207 213 1 198 207 210 49 198 207 213 50 189 183 222 13 189 198 207 51 183 189 198 18 183 222 225 19 183 222 228 20 177 183 189 23 177 183 222 24 282 279 285 1 279 285 291 3 255 249 267 25 240 234 279 13 240 249 255 54 240 249 267 54 234 240 249 55 234 279 282 19 234 279 285 20 228 234 240 23 228 234 279 24 327 324 330 1 324 330 336 3 318 315 321 8 306 315 318 11 306 315 321 11 297 291 324 13 297 306 315 14 291 297 306 18 291 324 327 19 291 324 330 20 285 291 297 23 285 291 324 24 357 354 360 1 354 360 366 3 342 336 354 56 336 354 357 19 336 354 360 20 330 336 342 59 330 336 354 24 402 399 405 1 399 405 411 3 393 390 396 8 381 390 393 11 381 390 396 11 372 366 399 13 372 381 390 14 366 372 381 18 366 399 402 19 366 399 405 20 360 366 372 23 360 366 399 24 450 447 453 1 447 453 459 3 423 417 435 25 417 411 447 27 411 417 423 31 411 417 435 31 411 447 450 19 411 447 453 20 405 411 417 32 405 411 447 24 495 492 498 1 492 498 504 3 486 483 489 8 474 483 486 11 474 483 489 11 465 459 492 13 465 474 483 14 459 465 474 18 459 492 495 19 459 492 498 20 453 459 465 23 453 459 492 24 540 537 543 1 537 543 549 3 531 528 534 8 519 528 531 11 519 528 534 11 510 504 537 13 510 519 528 14 504 510 519 18 504 537 540 19 504 537 543 20 498 504 510 23 498 504 537 24 597 594 600 1 594 600 606 3 570 564 582 25 555 549 594 13 555 564 570 54 555 564 582 54 549 555 564 55 549 594 597 19 549 594 600 20 543 549 555 23 543 549 594 24 642 639 645 1 639 645 651 3 633 630 636 8 621 630 633 11 621 630 636 11 612 606 639 13 612 621 630 14 606 612 621 18 606 639 642 19 606 639 645 20 600 606 612 23 600 606 639 24 675 672 678 1 672 678 684 3 657 651 672 13 651 657 666 64 651 672 675 19 651 672 678 20 645 651 657 23 645 651 672 24 720 717 723 1 717 723 729 3 711 708 714 8 699 708 711 11 699 708 714 11 690 684 717 13 690 699 708 14 684 690 699 18 684 717 720 19 684 717 723 20 678 684 690 23 678 684 717 24 777 774 780 1 774 780 786 3 750 744 762 25 735 729 774 13 735 744 750 54 735 744 762 54 729 735 744 55 729 774 777 19 729 774 780 20 723 729 735 23 723 729 774 24 849 846 852 1 846 852 858 3 831 837 843 67 825 831 837 68 819 816 843 69 819 825 831 68 816 819 825 71 816 843 837 72 810 816 819 74 810 816 843 75 804 801 843 77 804 810 816 79 801 804 810 81 801 843 816 82 801 843 837 83 792 786 846 56 792 801 804 85 792 801 843 86 786 792 801 87 786 846 849 19 786 846 852 20 780 786 792 59 780 786 846 24 900 897 903 1 897 903 909 3 882 888 891 90 876 873 891 92 876 882 888 94 873 876 882 96 873 891 888 97 864 858 897 56 864 873 876 100 864 873 891 101 858 864 873 102 858 897 900 19 858 897 903 20 852 858 864 59 852 858 897 24 957 954 960 1 954 960 966 3 930 924 942 25 915 909 954 13 915 924 930 54 915 924 942 54 909 915 924 55 909 954 957 19 909 954 960 20 903 909 915 23 903 909 954 24 1002 999 1005 1 999 1005 1011 3 993 990 996 8 981 990 993 11 981 990 996 11 972 966 999 13 972 981 990 14 966 972 981 18 966 999 1002 19 966 999 1005 20 960 966 972 23 960 966 999 24 1044 1041 1047 1 1041 1047 1053 3 1029 1026 1032 1 1017 1011 1041 13 1017 1026 1029 49 1017 1026 1032 50 1011 1017 1026 103 1011 1041 1044 19 1011 1041 1047 20 1005 1011 1017 23 1005 1011 1041 24 1089 1086 1092 1 1086 1092 1098 3 1080 1077 1083 8 1068 1077 1080 11 1068 1077 1083 11 1059 1053 1086 13 1059 1068 1077 14 1053 1059 1068 18 1053 1086 1089 19 1053 1086 1092 20 1047 1053 1059 23 1047 1053 1086 24 1137 1134 1140 1 1134 1140 1146 3 1110 1104 1122 25 1104 1098 1134 27 1098 1104 1110 31 1098 1104 1122 31 1098 1134 1137 19 1098 1134 1140 20 1092 1098 1104 32 1092 1098 1134 24 1167 1164 1170 1 1164 1170 1176 3 1152 1146 1164 56 1146 1164 1167 19 1146 1164 1170 20 1140 1146 1152 59 1140 1146 1164 24 1239 1236 1242 1 1236 1242 1248 3 1218 1215 1227 105 1209 1215 1218 105 1209 1215 1227 105 1200 1209 1215 110 1191 1200 1209 112 1182 1176 1236 42 1182 1191 1200 41 1176 1182 1191 45 1176 1236 1239 19 1176 1236 1242 20 1170 1176 1182 46 1170 1176 1236 24 1296 1293 1299 1 1293 1299 1311 113 1269 1263 1281 25 1254 1248 1293 13 1254 1263 1269 54 1254 1263 1281 54 1248 1254 1263 55 1248 1293 1296 19 1248 1293 1299 20 1242 1248 1254 23 1242 1248 1293 24 1317 1326 1329 117 1311 1305 1335 119 1311 1317 1326 121 1308 1305 1311 122 1308 1305 1335 1 1305 1311 1317 124 1305 1335 1341 3 1299 1311 1305 126 1299 1311 1317 128 1398 1395 1401 1 1395 1401 1407 3 1365 1374 1383 40 1356 1365 1374 41 1347 1341 1395 42 1347 1356 1365 41 1341 1347 1356 45 1341 1395 1398 19 1341 1395 1401 20 1335 1341 1347 46 1335 1341 1395 24 1443 1440 1446 1 1440 1446 1452 3 1434 1431 1437 8 1422 1431 1434 11 1422 1431 1437 11 1413 1407 1440 13 1413 1422 1431 14 1407 1413 1422 18 1407 1440 1443 19 1407 1440 1446 20 1401 1407 1413 23 1401 1407 1440 24 1485 1482 1488 1 1482 1488 1494 3 1470 1467 1473 1 1458 1452 1482 13 1458 1467 1470 49 1458 1467 1473 50 1452 1458 1467 103 1452 1482 1485 19 1452 1482 1488 20 1446 1452 1458 23 1446 1452 1482 24 1515 1512 1518 1 1512 1518 1524 3 1500 1494 1512 56 1494 1512 1515 19 1494 1512 1518 20 1488 1494 1500 59 1488 1494 1512 24 1560 1557 1563 1 1557 1563 1569 3 1551 1548 1554 8 1539 1548 1551 11 1539 1548 1554 11 1530 1524 1557 13 1530 1539 1548 14 1524 1530 1539 18 1524 1557 1560 19 1524 1557 1563 20 1518 1524 1530 23 1518 1524 1557 24 1590 1587 1593 1 1587 1593 1599 3 1584 3429 3420 129 1575 1569 1587 13 1575 1584 3429 129 1569 1575 1584 131 1569 1587 1590 19 1569 1587 1593 20 1563 1569 1575 23 1563 1569 1587 24 1635 1632 1638 1 1632 1638 1644 3 1626 1623 1629 8 1614 1623 1626 11 1614 1623 1629 11 1605 1599 1632 13 1605 1614 1623 14 1599 1605 1614 18 1599 1632 1635 19 1599 1632 1638 20 1593 1599 1605 23 1593 1599 1632 24 1665 1662 1668 1 1650 1644 1662 56 1644 1662 1665 19 1644 1662 1668 20 1638 1644 1650 59 1638 1644 1662 24 1692 1689 1695 1 1689 1695 1701 3 1680 1689 1692 6 1680 1689 1695 7 1758 1755 1761 1 1755 1761 1767 3 1725 1734 1743 40 1716 1725 1734 41 1707 1701 1755 42 1707 1716 1725 41 1701 1707 1716 45 1701 1755 1758 19 1701 1755 1761 20 1695 1701 1707 46 1695 1701 1755 24 1806 1803 1809 1 1803 1809 1815 3 1779 1773 1791 25 1773 1767 1803 27 1767 1773 1779 31 1767 1773 1791 31 1767 1803 1806 19 1767 1803 1809 20 1761 1767 1773 32 1761 1767 1803 24 1872 1869 1875 1 1869 1875 1881 3 1839 1848 1857 40 1830 1839 1848 41 1821 1815 1869 42 1821 1830 1839 41 1815 1821 1830 45 1815 1869 1872 19 1815 1869 1875 20 1809 1815 1821 46 1809 1815 1869 24 1923 1920 1926 1 1920 1926 1932 3 1908 1905 1911 1 1896 1905 1908 49 1896 1905 1911 50 1887 1881 1920 13 1887 1896 1905 51 1881 1887 1896 18 1881 1920 1923 19 1881 1920 1926 20 1875 1881 1887 23 1875 1881 1920 24 1980 1977 1983 1 1977 1983 1989 3 1953 1947 1965 25 1938 1932 1977 13 1938 1947 1953 54 1938 1947 1965 54 1932 1938 1947 55 1932 1977 1980 19 1932 1977 1983 20 1926 1932 1938 23 1926 1932 1977 24 2046 2043 2049 1 2043 2049 2055 3 2013 2022 2031 40 2004 2013 2022 41 1995 1989 2043 42 1995 2004 2013 41 1989 1995 2004 45 1989 2043 2046 19 1989 2043 2049 20 1983 1989 1995 46 1983 1989 2043 24 2076 2073 2079 1 2073 2079 2085 3 2061 2055 2073 56 2055 2073 2076 19 2055 2073 2079 20 2049 2055 2061 59 2049 2055 2073 24 2142 2139 2145 1 2139 2145 2151 3 2109 2118 2127 40 2100 2109 2118 41 2091 2085 2139 42 2091 2100 2109 41 2085 2091 2100 45 2085 2139 2142 19 2085 2139 2145 20 2079 2085 2091 46 2079 2085 2139 24 2190 2187 2193 1 2187 2193 2199 3 2163 2157 2175 25 2157 2151 2187 27 2151 2157 2163 31 2151 2157 2175 31 2151 2187 2190 19 2151 2187 2193 20 2145 2151 2157 32 2145 2151 2187 24 2235 2232 2238 1 2232 2238 2244 3 2226 2223 2229 8 2214 2223 2226 11 2214 2223 2229 11 2205 2199 2232 13 2205 2214 2223 14 2199 2205 2214 18 2199 2232 2235 19 2199 2232 2238 20 2193 2199 2205 23 2193 2199 2232 24 2280 2277 2283 1 2277 2283 2289 3 2271 2268 2274 8 2259 2268 2271 11 2259 2268 2274 11 2250 2244 2277 13 2250 2259 2268 14 2244 2250 2259 18 2244 2277 2280 19 2244 2277 2283 20 2238 2244 2250 23 2238 2244 2277 24 2337 2334 2340 1 2334 2340 2346 3 2310 2304 2322 25 2295 2289 2334 13 2295 2304 2310 54 2295 2304 2322 54 2289 2295 2304 55 2289 2334 2337 19 2289 2334 2340 20 2283 2289 2295 23 2283 2289 2334 24 2403 2400 2406 1 2400 2406 2412 3 2370 2379 2388 40 2361 2370 2379 41 2352 2346 2400 42 2352 2361 2370 41 2346 2352 2361 45 2346 2400 2403 19 2346 2400 2406 20 2340 2346 2352 46 2340 2346 2400 24 2436 2433 2439 1 2433 2439 2445 3 2418 2412 2433 13 2412 2418 2427 64 2412 2433 2436 19 2412 2433 2439 20 2406 2412 2418 23 2406 2412 2433 24 2502 2499 2505 1 2499 2505 2511 3 2469 2478 2487 40 2460 2469 2478 41 2451 2445 2499 42 2451 2460 2469 41 2445 2451 2460 45 2445 2499 2502 19 2445 2499 2505 20 2439 2445 2451 46 2439 2445 2499 24 2559 2556 2562 1 2556 2562 2568 3 2532 2526 2544 25 2517 2511 2556 13 2517 2526 2532 54 2517 2526 2544 54 2511 2517 2526 55 2511 2556 2559 19 2511 2556 2562 20 2505 2511 2517 23 2505 2511 2556 24 2631 2628 2634 1 2628 2634 2640 3 2613 2619 2625 67 2607 2613 2619 68 2601 2598 2625 69 2601 2607 2613 68 2598 2601 2607 71 2598 2625 2619 72 2592 2598 2601 74 2592 2598 2625 75 2586 2583 2625 77 2586 2592 2598 79 2583 2586 2592 81 2583 2625 2598 82 2583 2625 2619 83 2574 2568 2628 56 2574 2583 2586 85 2574 2583 2625 86 2568 2574 2583 87 2568 2628 2631 19 2568 2628 2634 20 2562 2568 2574 59 2562 2568 2628 24 2682 2679 2685 1 2679 2685 2691 3 2664 2670 2673 90 2658 2655 2673 92 2658 2664 2670 94 2655 2658 2664 96 2655 2673 2670 97 2646 2640 2679 56 2646 2655 2658 100 2646 2655 2673 101 2640 2646 2655 102 2640 2679 2682 19 2640 2679 2685 20 2634 2640 2646 59 2634 2640 2679 24 2739 2736 2742 1 2736 2742 2748 3 2712 2706 2724 25 2697 2691 2736 13 2697 2706 2712 54 2697 2706 2724 54 2691 2697 2706 55 2691 2736 2739 19 2691 2736 2742 20 2685 2691 2697 23 2685 2691 2736 24 2805 2802 2808 1 2802 2808 2814 3 2772 2781 2790 40 2763 2772 2781 41 2754 2748 2802 42 2754 2763 2772 41 2748 2754 2763 45 2748 2802 2805 19 2748 2802 2808 20 2742 2748 2754 46 2742 2748 2802 24 2847 2844 2850 1 2844 2850 2862 113 2832 2829 2835 1 2820 2814 2844 13 2820 2829 2832 49 2820 2829 2835 50 2814 2820 2829 103 2814 2844 2847 19 2814 2844 2850 20 2808 2814 2820 23 2808 2814 2844 24 2868 2877 2880 117 2862 2856 2886 119 2862 2868 2877 121 2859 2856 2862 122 2859 2856 2886 1 2856 2862 2868 124 2856 2886 2892 3 2850 2862 2856 126 2850 2862 2868 128 2931 2928 2934 1 2928 2934 2940 3 2904 2898 2916 25 2898 2892 2928 27 2892 2898 2904 31 2892 2898 2916 31 2892 2928 2931 19 2892 2928 2934 20 2886 2892 2898 32 2886 2892 2928 24 2961 2958 2964 1 2958 2964 2970 3 2946 2940 2958 56 2940 2958 2961 19 2940 2958 2964 20 2934 2940 2946 59 2934 2940 2958 24 3033 3030 3036 1 3030 3036 3042 3 3012 3009 3021 105 3003 3009 3012 105 3003 3009 3021 105 2994 3003 3009 110 2985 2994 3003 112 2976 2970 3030 42 2976 2985 2994 41 2970 2976 2985 45 2970 3030 3033 19 2970 3030 3036 20 2964 2970 2976 46 2964 2970 3030 24 3090 3087 3093 1 3087 3093 3099 3 3063 3057 3075 25 3048 3042 3087 13 3048 3057 3063 54 3048 3057 3075 54 3042 3048 3057 55 3042 3087 3090 19 3042 3087 3093 20 3036 3042 3048 23 3036 3042 3087 24 3156 3153 3159 1 3153 3159 3165 3 3123 3132 3141 40 3114 3123 3132 41 3105 3099 3153 42 3105 3114 3123 41 3099 3105 3114 45 3099 3153 3156 19 3099 3153 3159 20 3093 3099 3105 46 3093 3099 3153 24 3222 3219 3225 1 3219 3225 3231 3 3189 3198 3207 40 3180 3189 3198 41 3171 3165 3219 42 3171 3180 3189 41 3165 3171 3180 45 3165 3219 3222 19 3165 3219 3225 20 3159 3165 3171 46 3159 3165 3219 24 3288 3285 3291 1 3285 3291 3297 3 3255 3264 3273 40 3246 3255 3264 41 3237 3231 3285 42 3237 3246 3255 41 3231 3237 3246 45 3231 3285 3288 19 3231 3285 3291 20 3225 3231 3237 46 3225 3231 3285 24 3330 3327 3333 1 3327 3333 3339 3 3315 3312 3318 1 3303 3297 3327 13 3303 3312 3315 49 3303 3312 3318 50 3297 3303 3312 103 3297 3327 3330 19 3297 3327 3333 20 3291 3297 3303 23 3291 3297 3327 24 3360 3357 3363 1 3357 3363 3369 3 3345 3339 3357 56 3339 3357 3360 19 3339 3357 3363 20 3333 3339 3345 59 3333 3339 3357 24 3405 3402 3408 1 3402 3408 3414 3 3396 3393 3399 8 3384 3393 3396 11 3384 3393 3399 11 3375 3369 3402 13 3375 3384 3393 14 3369 3375 3384 18 3369 3402 3405 19 3369 3402 3408 20 3363 3369 3375 23 3363 3369 3402 24 3435 3432 3438 1 3432 3438 3444 3 3420 3414 3432 13 3414 3420 3429 131 3414 3432 3435 19 3414 3432 3438 20 3408 3414 3420 23 3408 3414 3432 24 3501 3498 3504 1 3498 3504 3510 3 3468 3477 3486 40 3459 3468 3477 41 3450 3444 3498 42 3450 3459 3468 41 3444 3450 3459 45 3444 3498 3501 19 3444 3498 3504 20 3438 3444 3450 46 3438 3444 3498 24 3531 3528 3534 1 3516 3510 3528 56 3510 3528 3531 19 3510 3528 3534 20 3504 3510 3516 59 3504 3510 3528 24 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 12 18 21 1 15 12 -18 21 2 12 18 24 27 3 9 3 12 15 7 9 3 -12 15 3 9 3 -12 15 8 9 3 12 18 3 6 3 12 15 7 6 3 -12 15 3 6 3 -12 15 8 6 3 12 18 3 3 12 18 21 2 0 3 12 15 7 0 3 -12 15 3 0 3 -12 15 8 0 3 12 18 3 60 57 63 66 1 60 57 -63 66 2 57 63 69 72 3 45 39 48 51 3 45 39 48 54 3 42 39 48 51 3 42 39 48 54 3 36 30 24 57 13 36 30 39 42 14 36 30 39 45 14 36 30 39 48 13 33 30 24 57 13 33 30 39 42 14 33 30 39 45 14 33 30 39 48 13 27 24 30 33 13 27 24 30 36 13 27 24 30 39 13 27 24 57 60 4 27 24 -57 60 3 27 24 -57 60 17 27 24 57 63 3 24 30 39 42 18 24 30 39 45 18 24 57 63 66 2 21 18 24 27 3 21 18 24 30 3 21 18 24 57 3 18 24 30 33 13 18 24 30 36 13 108 105 111 114 1 108 105 -111 114 2 105 111 117 120 3 90 81 75 93 18 87 81 75 93 18 84 81 75 93 18 81 75 93 96 18 81 75 93 99 18 81 75 93 102 18 78 75 69 105 13 78 75 81 84 14 78 75 81 87 14 78 75 81 90 14 78 75 93 96 14 78 75 93 99 14 78 75 93 102 14 72 69 75 78 13 72 69 75 81 13 72 69 75 93 13 72 69 105 108 4 72 69 -105 108 3 72 69 -105 108 17 72 69 105 111 3 69 75 81 84 18 69 75 81 87 18 69 75 81 90 18 69 75 93 96 18 69 75 93 99 18 69 75 93 102 18 69 105 111 114 2 66 63 69 72 3 66 63 69 75 3 66 63 69 105 3 63 69 75 78 13 174 171 177 180 1 174 171 -177 180 2 171 177 183 186 3 156 150 159 162 13 156 150 159 165 13 156 150 159 168 13 153 150 159 162 13 153 150 159 165 13 153 150 159 168 13 147 141 150 153 13 147 141 150 156 13 147 141 150 159 13 144 141 150 153 13 144 141 150 156 13 144 141 150 159 13 141 150 159 162 13 141 150 159 165 13 141 150 159 168 13 138 132 141 144 14 138 132 141 147 14 138 132 141 150 18 135 132 141 144 14 135 132 141 147 14 135 132 141 150 18 132 141 150 153 13 132 141 150 156 13 129 123 117 171 13 129 123 132 135 14 129 123 132 138 14 129 123 132 141 18 126 123 117 171 13 126 123 132 135 14 126 123 132 138 14 126 123 132 141 18 123 132 141 144 18 123 132 141 147 18 120 117 123 126 13 120 117 123 129 13 120 117 123 132 13 120 117 171 174 4 120 117 -171 174 3 120 117 -171 174 17 120 117 171 177 3 117 123 132 135 18 117 123 132 138 18 117 171 177 180 2 114 111 117 120 3 114 111 117 123 3 114 111 117 171 3 111 117 123 126 13 111 117 123 129 13 225 222 228 231 1 225 222 -228 231 2 222 228 234 237 3 210 207 213 216 1 210 207 -213 216 2 210 207 213 219 1 210 207 -213 219 2 204 198 207 210 7 204 198 -207 210 3 204 198 -207 210 8 204 198 207 213 3 201 198 207 210 7 201 198 -207 210 3 201 198 -207 210 8 201 198 207 213 3 198 207 213 216 2 198 207 213 219 2 195 189 183 222 13 195 189 198 201 14 195 189 198 204 14 195 189 198 207 13 192 189 183 222 13 192 189 198 201 14 192 189 198 204 14 192 189 198 207 13 186 183 189 192 13 186 183 189 195 13 186 183 189 198 13 186 183 222 225 4 186 183 -222 225 3 186 183 -222 225 17 186 183 222 228 3 183 189 198 201 18 183 189 198 204 18 183 222 228 231 2 180 177 183 186 3 180 177 183 189 3 180 177 183 222 3 177 183 189 192 13 177 183 189 195 13 282 279 285 288 1 282 279 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950 951 942 943 944 945 946 947 948 949 950 951 943 944 945 946 949 944 945 946 949 945 946 947 948 949 946 947 948 947 948 948 0 950 951 952 953 955 956 957 951 952 955 952 953 954 955 956 957 958 959 960 963 953 955 956 957 954 955 956 957 958 959 960 963 964 965 966 967 977 955 956 957 963 964 965 956 957 958 959 960 961 963 964 965 957 958 959 960 963 958 959 960 961 962 963 959 960 961 960 961 961 962 962 0 964 965 966 967 968 969 973 977 978 979 965 966 967 977 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 967 968 969 973 977 978 979 968 969 970 971 972 973 974 975 976 977 978 979 969 970 971 972 973 974 975 976 977 970 971 972 973 974 975 976 977 971 972 973 972 973 973 974 975 976 977 975 976 976 0 978 979 980 981 982 983 987 979 980 981 980 981 982 983 984 985 986 987 988 989 981 982 983 987 982 983 984 985 986 987 988 989 990 991 983 984 985 986 987 988 989 984 985 986 987 988 989 985 986 987 986 987 987 988 989 990 991 992 993 1011 989 990 991 990 991 992 993 994 995 996 1011 1012 1013 991 992 993 1011 992 993 994 995 996 997 998 999 1011 1012 1013 1014 1015 993 994 995 996 1011 1012 1013 994 995 996 997 998 999 1000 1001 1002 1011 1012 1013 995 996 997 998 999 1011 996 997 998 999 1011 997 998 999 1000 1001 1002 1003 1004 1011 998 999 1000 1001 1002 999 1000 1001 1002 1000 1001 1002 1003 1004 1005 1008 1001 1002 1003 1004 1002 1003 1004 1003 1004 1005 1006 1007 1008 1009 1010 1004 1005 1008 1005 1006 1007 1008 1009 1010 1006 1007 1008 1009 1010 1007 1008 1008 1009 1010 1010 0 1012 1013 1014 1015 1016 1017 1030 1013 1014 1015 1014 1015 1016 1017 1018 1019 1020 1030 1031 1032 1015 1016 1017 1030 1016 1017 1018 1019 1020 1021 1022 1026 1030 1031 1032 1033 1034 1017 1018 1019 1020 1030 1031 1032 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1019 1020 1021 1022 1026 1030 1020 1021 1022 1026 1030 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1022 1023 1024 1025 1026 1027 1028 1029 1023 1024 1025 1026 1027 1028 1029 1024 1025 1026 1025 1026 1026 1027 1028 1029 1028 1029 1029 0 1031 1032 1033 1034 1035 1036 1052 1032 1033 1034 1033 1034 1035 1036 1037 1038 1039 1052 1053 1054 1034 1035 1036 1052 1035 1036 1037 1038 1039 1040 1041 1042 1052 1053 1054 1055 1056 1036 1037 1038 1039 1052 1053 1054 1037 1038 1039 1040 1041 1042 1043 1044 1045 1052 1053 1054 1038 1039 1040 1041 1042 1052 1039 1040 1041 1042 1052 1040 1041 1042 1043 1044 1045 1046 1047 1048 1052 1041 1042 1043 1044 1045 1042 1043 1044 1045 1043 1044 1045 1046 1047 1048 1049 1050 1051 1044 1045 1046 1047 1048 1045 1046 1047 1048 1046 1047 1048 1049 1050 1051 1047 1048 1049 1050 1051 1048 1049 1050 1051 1049 1050 1051 1050 1051 1051 0 1053 1054 1055 1056 1057 1058 1074 1054 1055 1056 1055 1056 1057 1058 1059 1060 1061 1074 1075 1076 1056 1057 1058 1074 1057 1058 1059 1060 1061 1062 1063 1064 1074 1075 1076 1077 1078 1058 1059 1060 1061 1074 1075 1076 1059 1060 1061 1062 1063 1064 1065 1066 1067 1074 1075 1076 1060 1061 1062 1063 1064 1074 1061 1062 1063 1064 1074 1062 1063 1064 1065 1066 1067 1068 1069 1070 1074 1063 1064 1065 1066 1067 1064 1065 1066 1067 1065 1066 1067 1068 1069 1070 1071 1072 1073 1066 1067 1068 1069 1070 1067 1068 1069 1070 1068 1069 1070 1071 1072 1073 1069 1070 1071 1072 1073 1070 1071 1072 1073 1071 1072 1073 1072 1073 1073 0 1075 1076 1077 1078 1079 1080 1096 1076 1077 1078 1077 1078 1079 1080 1081 1082 1083 1096 1097 1098 1078 1079 1080 1096 1079 1080 1081 1082 1083 1084 1085 1086 1096 1097 1098 1099 1100 1080 1081 1082 1083 1096 1097 1098 1081 1082 1083 1084 1085 1086 1087 1088 1089 1096 1097 1098 1082 1083 1084 1085 1086 1096 1083 1084 1085 1086 1096 1084 1085 1086 1087 1088 1089 1090 1091 1092 1096 1085 1086 1087 1088 1089 1086 1087 1088 1089 1087 1088 1089 1090 1091 1092 1093 1094 1095 1088 1089 1090 1091 1092 1089 1090 1091 1092 1090 1091 1092 1093 1094 1095 1091 1092 1093 1094 1095 1092 1093 1094 1095 1093 1094 1095 1094 1095 1095 0 1097 1098 1099 1100 1101 1102 1110 1098 1099 1100 1099 1100 1101 1102 1103 1104 1105 1110 1111 1112 1100 1101 1102 1110 1101 1102 1103 1104 1105 1106 1107 1110 1111 1112 1113 1114 1102 1103 1104 1105 1110 1111 1112 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1104 1105 1106 1107 1110 1105 1106 1107 1110 1106 1107 1108 1109 1110 1107 1108 1109 1108 1109 1109 0 1111 1112 1113 1114 1115 1116 1120 1112 1113 1114 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1114 1115 1116 1120 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1116 1117 1118 1119 1120 1121 1122 1117 1118 1119 1120 1121 1122 1118 1119 1120 1119 1120 1120 1121 1122 1123 1124 1125 1126 1135 1122 1123 1124 1123 1124 1125 1126 1127 1128 1129 1135 1136 1137 1124 1125 1126 1135 1125 1126 1127 1128 1129 1130 1131 1132 1135 1136 1137 1138 1139 1126 1127 1128 1129 1135 1136 1137 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1128 1129 1130 1131 1132 1135 1129 1130 1131 1132 1135 1130 1131 1132 1133 1134 1135 1131 1132 1133 1134 1132 1133 1134 1133 1134 1134 0 1136 1137 1138 1139 1140 1141 1145 1137 1138 1139 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1139 1140 1141 1145 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1141 1142 1143 1144 1145 1146 1147 1142 1143 1144 1145 1146 1147 1143 1144 1145 1144 1145 1145 1146 1147 1148 1149 1150 1151 1167 1147 1148 1149 1148 1149 1150 1151 1152 1153 1154 1167 1168 1169 1149 1150 1151 1167 1150 1151 1152 1153 1154 1155 1156 1157 1167 1168 1169 1170 1171 1151 1152 1153 1154 1167 1168 1169 1152 1153 1154 1155 1156 1157 1158 1159 1160 1167 1168 1169 1153 1154 1155 1156 1157 1167 1154 1155 1156 1157 1167 1155 1156 1157 1158 1159 1160 1161 1162 1163 1167 1156 1157 1158 1159 1160 1157 1158 1159 1160 1158 1159 1160 1161 1162 1163 1164 1165 1166 1159 1160 1161 1162 1163 1160 1161 1162 1163 1161 1162 1163 1164 1165 1166 1162 1163 1164 1165 1166 1163 1164 1165 1166 1164 1165 1166 1165 1166 1166 0 1168 1169 1170 1171 1172 1173 1177 1169 1170 1171 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1171 1172 1173 1177 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1173 1174 1175 1176 1177 1178 1179 1174 1175 1176 1177 1178 1179 1175 1176 1177 1176 1177 1177 1178 1179 1180 1181 1179 1180 1181 1180 1181 1181 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HC CT HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC C O N H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 OH HO C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H 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HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 2C HC HC C O N H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C H1 H1 OH HO C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H XC H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC C O N H H C O N H C O CX HC c3 hc hc c1 c1 ha N H XC H1 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H XC H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 2C HC HC C O N H H C O N H XC H1 CT HC HC HC C O N H XC H1 2C HC HC 2C HC HC CO O2 O2 C O N H XC H1 2C H1 H1 S C O N H XC H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H XC H1 CT HC HC HC C O N H H %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E M E 3 E E S S E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E E M M E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E M E 3 E E S S E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E E %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1.62505 1.48619 1.21086 1.01008 0.88831 0.79642 1.20873 0.98247 0.74549 0.58619 0.99530 1.73596 2.54994 2.97028 2.95963 2.42273 1.48069 0.48901 -0.16643 -0.20472 0.31166 0.98586 1.28026 1.50339 1.69266 1.68735 1.63242 1.52595 1.51998 1.46291 0.87957 0.99919 1.31583 0.72589 1.09701 1.91000 4.19972 3.09729 2.87699 2.24436 1.26399 1.41644 -0.27119 1.01293 0.75403 1.01936 1.28113 1.40715 1.60787 1.60726 1.48537 1.32209 1.35633 1.17080 0.19251 0.19248 0.46261 0.96217 1.58644 2.27148 2.83702 2.93836 2.52006 1.74634 0.68112 -0.07251 -0.08666 0.69823 1.23608 1.56455 1.87372 1.85510 1.80131 1.73377 1.73225 0.84099 0.62438 0.36334 -0.15504 0.04978 0.70198 1.66326 2.54173 3.20468 3.40156 2.99530 2.13777 1.20326 0.43335 0.26032 1.45644 1.45401 1.79607 2.16966 2.55999 2.68344 2.62643 2.33968 1.31252 0.37893 0.00000 -0.11953 0.12324 0.70244 1.74045 3.01512 3.94521 4.42083 4.15067 3.11838 1.86681 1.10343 0.95449 1.27590 2.01845 2.08191 2.35271 2.79854 3.42596 3.90270 3.98411 3.04256 1.42080 0.05939 -0.29874 -0.11759 1.37879 2.42047 3.65605 4.87302 5.75099 5.76752 4.67075 3.22630 2.28713 2.16338 2.59640 2.90113 2.67477 2.40711 2.62992 3.48681 4.57665 5.47686 4.97692 3.17615 1.29041 0.21053 0.34980 0.80606 3.51232 4.99828 4.80914 4.31055 4.37295 4.30355 4.04915 3.52690 3.41394 4.00207 4.09442 3.16854 2.05769 2.78296 2.71837 4.43302 5.46988 4.59448 3.64453 2.58572 1.59115 1.31727 1.85098 2.64557 5.56338 4.21386 3.22014 2.77185 2.80313 3.21466 4.02670 4.42856 5.08370 5.19053 3.27785 2.31893 1.89422 1.42676 2.95008 4.44532 3.67152 3.04403 2.75614 2.70247 2.62307 3.02137 3.65366 4.58389 4.19824 2.95958 1.99833 1.45775 1.80759 3.16653 4.55726 5.78814 6.03607 4.22652 2.51152 1.68622 1.58984 2.43734 3.59714 3.11592 2.30052 2.23543 2.77920 3.42292 3.89334 4.38013 4.93113 5.21742 2.20011 1.37575 0.75298 0.55181 1.60046 3.58555 5.46227 6.17325 5.21747 3.97559 2.76414 2.33481 2.42900 2.87308 2.49415 1.47074 1.33585 2.11863 3.29140 4.17771 4.69101 4.92810 4.43299 3.29531 0.90641 0.36791 0.10648 0.26619 1.73548 3.83851 5.15676 5.11238 4.64480 3.76087 2.96967 2.57195 2.28083 1.69762 0.83326 0.38814 1.05475 2.15027 3.31850 3.93236 3.89136 3.47369 2.72668 1.69835 0.33654 0.00368 -0.20632 0.09622 1.63346 3.20389 3.88031 3.91033 3.70008 3.15607 2.43471 1.79430 1.15107 0.14778 0.48052 0.00924 1.08623 2.05404 2.67258 2.87521 2.57356 2.02970 1.46136 0.80609 -0.04987 -0.13277 -0.24655 0.08117 1.15244 2.09850 2.53905 2.58325 2.53770 2.09647 1.39864 0.64954 -0.46411 -1.11627 -0.84486 0.12020 1.22694 1.62904 1.55356 1.45507 1.16157 1.10860 0.79598 0.05990 -0.15375 -0.00220 0.01459 0.11114 0.62857 1.22726 2.05881 1.44997 1.30142 0.92229 0.25203 -0.73378 -1.53780 -1.61106 -0.84356 0.24043 1.07483 1.10302 0.74349 0.46587 0.10521 -0.12181 -0.30694 -0.31669 0.00410 -0.05892 -0.18787 -0.18506 0.30108 0.97022 1.38708 1.48251 1.22445 0.68072 -0.39113 -1.36041 -1.82139 -1.63875 -0.81681 0.24622 0.99223 0.97274 0.59573 0.22778 -0.09081 -0.20432 -0.23270 -0.08277 0.06378 -0.07461 -0.33040 -0.36478 0.14595 0.93179 1.60772 1.75795 1.39279 0.56420 -0.43150 -1.29763 -1.75715 -1.60136 -0.74274 0.42793 1.02604 1.11187 0.91499 0.58424 0.28651 0.15969 0.20407 0.21399 -0.43863 -0.57788 -0.58016 -0.41995 0.08982 0.90543 1.75666 2.13749 2.12396 0.65682 -0.34460 -0.95593 -1.47256 -0.92681 -0.32507 0.99991 1.88768 1.20699 1.08865 0.75558 0.48912 0.24563 0.29063 0.01788 -1.10788 -1.26535 -0.20724 -0.53678 0.02619 0.97507 1.91629 2.37071 1.95717 0.89479 -0.05509 -0.58401 -0.97055 -0.58431 0.82340 0.87215 0.89673 1.04971 1.09440 0.88350 0.57490 0.01616 -0.33219 -0.69616 -1.63971 -1.86210 -0.71883 -0.56492 -0.00834 1.12341 2.13866 2.59185 2.12253 1.13628 0.18730 -0.36656 -0.29347 -0.82661 -0.84811 -0.17022 0.38891 0.77772 0.91377 0.56968 -0.00905 -0.68852 -1.10739 -1.35481 %FLAG CMAP_INDEX %FORMAT(6I8) 5 7 9 20 22 5 20 22 24 36 38 3 36 38 40 58 60 7 58 60 62 75 77 9 75 77 79 94 96 8 94 96 98 109 111 5 109 111 113 119 121 1 119 121 123 134 136 5 134 136 138 150 152 3 150 152 154 165 167 5 165 167 169 180 182 5 180 182 184 199 201 8 199 201 203 214 216 5 214 216 218 225 227 2 225 227 229 240 242 5 240 242 244 259 261 8 259 261 263 283 285 8 283 285 287 300 302 8 300 302 304 319 321 8 319 321 323 334 336 5 334 336 338 348 350 4 348 350 352 363 365 5 363 365 367 379 381 3 379 381 383 389 391 1 389 391 393 413 415 6 413 415 417 432 434 8 436 446 448 466 468 7 466 468 470 481 483 5 481 483 485 495 497 4 495 497 499 505 507 1 505 507 509 520 522 5 520 522 524 530 532 8 530 532 534 545 547 5 545 547 549 555 557 1 564 566 568 586 588 7 586 588 590 602 604 3 602 604 606 624 626 7 624 626 628 641 643 9 641 643 645 660 662 8 660 662 664 682 684 7 682 684 686 692 694 1 692 694 696 714 716 7 714 716 718 730 732 3 730 732 734 745 747 5 745 747 749 760 762 5 760 762 764 779 781 8 779 781 783 801 803 7 801 803 805 812 814 2 812 814 816 834 836 7 834 836 838 853 855 8 853 855 857 877 879 8 877 879 881 894 896 8 894 896 898 913 915 8 913 915 917 935 937 7 935 937 939 949 951 4 953 963 965 977 979 3 977 979 981 987 989 1 987 989 991 1011 1013 6 1011 1013 1015 1030 1032 8 1030 1032 1034 1052 1054 7 1052 1054 1056 1074 1076 7 1074 1076 1078 1096 1098 7 1096 1098 1100 1110 1112 4 1110 1112 1114 1120 1122 1 1120 1122 1124 1135 1137 5 1135 1137 1139 1145 1147 8 1145 1147 1149 1167 1169 7 1167 1169 1171 1177 1179 1