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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 1.20010000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+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 1.20010000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+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 1.20010000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+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 1.20010000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 3.91000000E+01 3.54500000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 7 11 11 7 8 9 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 2 1 1 2 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 3 12 12 12 8 10 7 11 8 10 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 9 7 8 8 10 7 11 8 7 11 11 7 8 3 4 3 12 12 5 13 10 10 5 3 4 4 3 4 5 3 6 7 8 14 8 15 8 7 11 11 7 8 10 3 4 3 12 12 2 1 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 16 17 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 8 8 5 2 1 4 3 2 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 6 5 4 2 1 1 1 5 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 13 12 4 9 6 3 2 1 5 3 3 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 6 5 4 2 1 1 1 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 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 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 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 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 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 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 121 137 154 172 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 122 138 155 173 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 123 139 156 174 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 124 140 157 175 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 125 141 158 176 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 126 142 159 177 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 127 143 160 178 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 128 144 161 179 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 129 145 162 180 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 130 146 163 181 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 131 147 164 182 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 132 148 165 183 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 133 149 166 184 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 134 150 167 185 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 135 151 168 186 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 152 169 187 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 170 188 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 -1 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 -1 190 %FLAG RESIDUE_LABEL %FORMAT(20a4) DG5 DC DA DC DG DA DA DC DG DA DA DC DG DA DA DC DG DC3 DG5 DC DG DT DT DC DG DT DT DC DG DT DT DC DG DT DG DC3 K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 32 62 94 124 157 189 221 251 284 316 348 378 411 443 475 505 538 569 600 630 663 695 727 757 790 822 854 884 917 949 981 1011 1044 1076 1109 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.40000000E+02 3.40000000E+02 4.34000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02 3.40000000E+02 5.53000000E+02 3.67000000E+02 3.67000000E+02 3.67000000E+02 2.30000000E+02 3.10000000E+02 3.20000000E+02 4.61000000E+02 4.81000000E+02 4.83000000E+02 4.27000000E+02 5.70000000E+02 4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.37000000E+02 3.10000000E+02 3.20000000E+02 4.57000000E+02 4.27000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 3.20000000E+02 5.25000000E+02 5.02000000E+02 4.69000000E+02 3.20000000E+02 3.17000000E+02 4.10000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09000000E+00 1.09000000E+00 1.01000000E+00 1.01000000E+00 1.08000000E+00 1.09000000E+00 1.09000000E+00 9.60000000E-01 1.08000000E+00 1.08000000E+00 1.08000000E+00 1.61000000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.34000000E+00 1.33900000E+00 1.38100000E+00 1.22900000E+00 1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.47500000E+00 1.52600000E+00 1.41000000E+00 1.35800000E+00 1.43300000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.41000000E+00 1.48000000E+00 1.32400000E+00 1.40400000E+00 1.41000000E+00 1.51000000E+00 1.44400000E+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 5.50000000E+01 5.00000000E+01 1.00000000E+02 4.50000000E+01 5.00000000E+01 1.00000000E+02 7.00000000E+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 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+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 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+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 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+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 2.05948940E+00 2.03854544E+00 2.14762857E+00 2.14762857E+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 2.15199189E+00 2.08916001E+00 2.08916001E+00 2.07868803E+00 1.91113635E+00 2.01498349E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.88897066E+00 1.79070858E+00 1.91113635E+00 2.10312265E+00 2.08217869E+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 1.91113635E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.13802925E+00 2.10312265E+00 2.09614133E+00 2.12057595E+00 2.12232128E+00 2.04203610E+00 2.11533996E+00 2.06996138E+00 2.11010397E+00 2.11533996E+00 2.05250808E+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 1.91113635E+00 2.20609712E+00 2.08916001E+00 2.18689849E+00 1.99142153E+00 2.08916001E+00 2.10661331E+00 2.01411082E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E-01 0.00000000E+00 1.55555556E-01 3.83333333E-01 2.40000000E+00 1.50000000E+00 1.35000000E+00 1.70000000E+00 1.00000000E+01 0.00000000E+00 1.60000000E-01 1.66666667E-01 2.55000000E+00 1.85000000E+00 6.65000000E+00 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 3.00000000E+00 5.45000000E+00 4.15000000E+00 1.65000000E+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 4.00000000E+00 1.45000000E+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 2.00000000E+00 3.00000000E+00 3.00000000E+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 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 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 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 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 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 0.00000000E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 5.81803229E+05 0.00000000E+00 7.91544157E+05 1.04308023E+06 0.00000000E+00 4.66922514E+04 6.78771368E+04 3.25969625E+03 0.00000000E+00 4.58874091E+05 6.28541240E+05 3.63097246E+04 3.61397723E+05 0.00000000E+00 3.15360051E+04 4.68930885E+04 2.09814978E+03 2.44050579E+04 1.32801250E+03 0.00000000E+00 7.44975864E+05 9.95480466E+05 6.20665997E+04 5.89818288E+05 4.24594555E+04 9.44293233E+05 0.00000000E+00 7.01803794E+05 9.24822270E+05 6.01816484E+04 5.57281136E+05 4.15766412E+04 8.82619071E+05 8.19971662E+05 0.00000000E+00 4.09427581E+04 5.98885646E+04 2.82099197E+03 3.17965283E+04 1.80748014E+03 5.46147253E+04 5.30987710E+04 2.43828624E+03 0.00000000E+00 4.71003287E+05 6.47841731E+05 3.69471530E+04 3.70622491E+05 2.47595516E+04 6.06829342E+05 5.74393458E+05 3.23283631E+04 3.79876399E+05 0.00000000E+00 1.40467023E+03 2.56678134E+03 5.94667300E+01 1.03954408E+03 3.20009193E+01 2.12601181E+03 2.27577561E+03 4.90239937E+01 1.02595236E+03 1.39982777E-01 0.00000000E+00 6.82786631E+04 9.71708117E+04 4.98586848E+03 5.33379252E+04 3.25969625E+03 8.96776989E+04 8.61541883E+04 4.33325458E+03 5.44261042E+04 1.07193646E+02 7.51607703E+03 0.00000000E+00 1.98683736E+06 2.54188684E+06 1.81087383E+05 1.58759528E+06 1.27716552E+05 2.45746558E+06 2.25370349E+06 1.60682053E+05 1.64263766E+06 8.41065839E+03 2.54238516E+05 6.02589390E+06 0.00000000E+00 4.96707306E+04 7.18621074E+04 3.50301067E+03 3.86654993E+04 2.26273716E+03 6.58473870E+04 6.37148278E+04 3.03448006E+03 3.93690817E+04 6.63368273E+01 5.34045360E+03 1.90880272E+05 3.76169105E+03 0.00000000E+00 6.00750218E+04 8.59947003E+04 4.33325458E+03 4.68711055E+04 2.82099197E+03 7.91627154E+04 7.62451550E+04 3.76169105E+03 4.77908183E+04 8.90987508E+01 6.55825601E+03 2.26202022E+05 4.64559155E+03 5.71629601E+03 0.00000000E+00 6.64080501E+05 8.80761901E+05 5.61930210E+04 5.26607206E+05 3.86454478E+04 8.38209884E+05 7.80906585E+05 4.95180548E+04 5.42323563E+05 2.03034402E+03 8.07880938E+04 2.15920686E+06 5.95492153E+04 7.14127291E+04 7.42736856E+05 0.00000000E+00 4.25926634E+06 5.18582370E+06 4.29482520E+05 3.43910930E+06 3.13360439E+05 5.12352597E+06 4.59788720E+06 3.84653799E+05 3.58116470E+06 2.77722031E+04 5.83905316E+05 1.17357108E+07 4.49451656E+05 5.24119086E+05 4.44954355E+06 2.11214333E+07 0.00000000E+00 6.06037196E+05 8.16431967E+05 4.96454085E+04 4.78989318E+05 3.37668379E+04 7.71708801E+05 7.23869979E+05 4.36159593E+04 4.92282339E+05 1.60408711E+03 7.21204340E+04 2.03070602E+06 5.27338966E+04 6.35697267E+04 6.86322124E+05 4.28750573E+06 6.29362166E+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 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 9.59185913E+01 9.85097219E+01 1.31591746E+01 8.01410250E+01 1.05333009E+01 1.05031585E+02 8.73413012E+01 1.20953369E+01 0.00000000E+00 6.29300710E+02 6.26720080E+02 9.21192136E+01 5.29252520E+02 7.54103785E+01 6.77220874E+02 5.55666448E+02 8.51921330E+01 5.64885984E+02 0.00000000E+00 1.79702257E+01 2.06278363E+01 1.93248820E+00 1.46567808E+01 1.41762397E+00 2.09604198E+01 1.82891803E+01 1.73473071E+00 1.53505284E+01 9.37598976E-02 0.00000000E+00 1.25287818E+02 1.26919150E+02 1.76949863E+01 1.04986921E+02 1.43076527E+01 1.36131731E+02 1.12529845E+02 1.63092814E+01 1.11805549E+02 2.59456373E+00 2.17257828E+01 0.00000000E+00 1.27682121E+03 1.22636552E+03 2.01468199E+02 1.08210555E+03 1.69194406E+02 1.34630496E+03 1.08732781E+03 1.87626421E+02 1.16041466E+03 4.34187588E+01 2.38716853E+02 2.19561270E+03 0.00000000E+00 1.05648788E+02 1.07908863E+02 1.46638650E+01 8.83744760E+01 1.17854122E+01 1.15327881E+02 9.56748258E+01 1.34932874E+01 9.40124296E+01 2.01792524E+00 1.81057616E+01 2.04498832E+02 1.50233639E+01 0.00000000E+00 1.16187983E+02 1.18043746E+02 1.63092814E+01 9.73010751E+01 1.31591746E+01 1.26451907E+02 1.04660679E+02 1.50233639E+01 1.03580945E+02 2.33864085E+00 2.00642027E+01 2.22617115E+02 1.66953734E+01 1.85196588E+01 0.00000000E+00 6.20728654E+02 6.07034796E+02 9.43726389E+01 5.24065566E+02 7.82625656E+01 6.61178335E+02 5.38212960E+02 8.75859810E+01 5.60678699E+02 1.79386487E+01 1.13156261E+02 1.10518408E+03 9.60485542E+01 1.05181806E+02 5.45063980E+02 0.00000000E+00 1.57202276E+03 1.47296762E+03 2.60902148E+02 1.33926098E+03 2.22857366E+02 1.63465722E+03 1.30597170E+03 2.44111266E+02 1.44077766E+03 6.63452866E+01 3.04211847E+02 2.57657147E+03 2.63872604E+02 2.84949434E+02 1.33409798E+03 2.90664297E+03 0.00000000E+00 6.61963332E+02 6.52434910E+02 9.90232821E+01 5.57953498E+02 8.16663168E+01 7.08209611E+02 5.78465890E+02 9.17631660E+01 5.96327463E+02 1.77996616E+01 1.19351241E+02 1.19647571E+03 1.00899870E+02 1.10782420E+02 5.84907054E+02 1.46192542E+03 6.25267765E+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 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 81 84 1 81 87 1 75 78 2 60 63 3 60 66 3 51 54 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 2 147 150 3 147 153 3 138 141 9 132 135 10 123 126 6 114 117 2 105 108 7 105 111 7 267 270 1 267 273 1 261 264 2 249 252 11 237 240 3 237 243 3 222 225 5 213 216 6 204 207 2 195 198 7 195 201 7 357 360 1 357 363 1 351 354 2 333 336 3 333 339 3 324 327 9 318 321 10 309 312 6 300 303 2 291 294 7 291 297 7 456 459 1 456 462 1 450 453 2 435 438 3 435 441 3 426 429 4 408 411 5 399 402 6 390 393 2 381 384 7 381 387 7 552 555 1 552 558 1 546 549 2 534 537 11 522 525 3 522 528 3 507 510 5 498 501 6 489 492 2 480 483 7 480 486 7 648 651 1 648 654 1 642 645 2 630 633 11 618 621 3 618 624 3 603 606 5 594 597 6 585 588 2 576 579 7 576 582 7 738 741 1 738 744 1 732 735 2 714 717 3 714 720 3 705 708 9 699 702 10 690 693 6 681 684 2 672 675 7 672 678 7 837 840 1 837 843 1 831 834 2 816 819 3 816 822 3 807 810 4 789 792 5 780 783 6 771 774 2 762 765 7 762 768 7 933 936 1 933 939 1 927 930 2 915 918 11 903 906 3 903 909 3 888 891 5 879 882 6 870 873 2 861 864 7 861 867 7 1029 1032 1 1029 1035 1 1023 1026 2 1011 1014 11 999 1002 3 999 1005 3 984 987 5 975 978 6 966 969 2 957 960 7 957 963 7 1119 1122 1 1119 1125 1 1113 1116 2 1095 1098 3 1095 1101 3 1086 1089 9 1080 1083 10 1071 1074 6 1062 1065 2 1053 1056 7 1053 1059 7 1218 1221 1 1218 1224 1 1212 1215 2 1197 1200 3 1197 1203 3 1188 1191 4 1170 1173 5 1161 1164 6 1152 1155 2 1143 1146 7 1143 1149 7 1314 1317 1 1314 1320 1 1308 1311 2 1296 1299 11 1284 1287 3 1284 1290 3 1269 1272 5 1260 1263 6 1251 1254 2 1242 1245 7 1242 1248 7 1410 1413 1 1410 1416 1 1404 1407 2 1392 1395 11 1380 1383 3 1380 1386 3 1365 1368 5 1356 1359 6 1347 1350 2 1338 1341 7 1338 1344 7 1500 1503 1 1500 1506 1 1494 1497 2 1476 1479 3 1476 1482 3 1467 1470 9 1461 1464 10 1452 1455 6 1443 1446 2 1434 1437 7 1434 1440 7 1599 1602 1 1599 1605 1 1593 1596 2 1578 1581 3 1578 1584 3 1569 1572 4 1551 1554 5 1542 1545 6 1533 1536 2 1524 1527 7 1524 1530 7 1698 1701 8 1689 1692 1 1689 1695 1 1683 1686 2 1665 1668 3 1665 1671 3 1656 1659 9 1650 1653 10 1641 1644 6 1632 1635 2 1623 1626 7 1623 1629 7 1785 1788 1 1785 1791 1 1779 1782 2 1764 1767 3 1764 1770 3 1755 1758 4 1737 1740 5 1728 1731 6 1719 1722 2 1710 1713 7 1710 1716 7 1704 1707 8 1875 1878 1 1875 1881 1 1869 1872 2 1851 1854 3 1851 1857 3 1842 1845 9 1836 1839 10 1827 1830 6 1818 1821 2 1809 1812 7 1809 1815 7 1974 1977 1 1974 1980 1 1968 1971 2 1953 1956 3 1953 1959 3 1944 1947 4 1926 1929 5 1917 1920 6 1908 1911 2 1899 1902 7 1899 1905 7 2070 2073 1 2070 2076 1 2064 2067 2 2052 2055 4 2034 2037 1 2034 2040 1 2034 2043 1 2025 2028 10 2016 2019 6 2007 2010 2 1998 2001 7 1998 2004 7 2166 2169 1 2166 2172 1 2160 2163 2 2148 2151 4 2130 2133 1 2130 2136 1 2130 2139 1 2121 2124 10 2112 2115 6 2103 2106 2 2094 2097 7 2094 2100 7 2256 2259 1 2256 2262 1 2250 2253 2 2232 2235 3 2232 2238 3 2223 2226 9 2217 2220 10 2208 2211 6 2199 2202 2 2190 2193 7 2190 2196 7 2355 2358 1 2355 2361 1 2349 2352 2 2334 2337 3 2334 2340 3 2325 2328 4 2307 2310 5 2298 2301 6 2289 2292 2 2280 2283 7 2280 2286 7 2451 2454 1 2451 2457 1 2445 2448 2 2433 2436 4 2415 2418 1 2415 2421 1 2415 2424 1 2406 2409 10 2397 2400 6 2388 2391 2 2379 2382 7 2379 2385 7 2547 2550 1 2547 2553 1 2541 2544 2 2529 2532 4 2511 2514 1 2511 2517 1 2511 2520 1 2502 2505 10 2493 2496 6 2484 2487 2 2475 2478 7 2475 2481 7 2637 2640 1 2637 2643 1 2631 2634 2 2613 2616 3 2613 2619 3 2604 2607 9 2598 2601 10 2589 2592 6 2580 2583 2 2571 2574 7 2571 2577 7 2736 2739 1 2736 2742 1 2730 2733 2 2715 2718 3 2715 2721 3 2706 2709 4 2688 2691 5 2679 2682 6 2670 2673 2 2661 2664 7 2661 2667 7 2832 2835 1 2832 2838 1 2826 2829 2 2814 2817 4 2796 2799 1 2796 2802 1 2796 2805 1 2787 2790 10 2778 2781 6 2769 2772 2 2760 2763 7 2760 2766 7 2928 2931 1 2928 2934 1 2922 2925 2 2910 2913 4 2892 2895 1 2892 2898 1 2892 2901 1 2883 2886 10 2874 2877 6 2865 2868 2 2856 2859 7 2856 2862 7 3018 3021 1 3018 3024 1 3012 3015 2 2994 2997 3 2994 3000 3 2985 2988 9 2979 2982 10 2970 2973 6 2961 2964 2 2952 2955 7 2952 2958 7 3117 3120 1 3117 3123 1 3111 3114 2 3096 3099 3 3096 3102 3 3087 3090 4 3069 3072 5 3060 3063 6 3051 3054 2 3042 3045 7 3042 3048 7 3213 3216 1 3213 3219 1 3207 3210 2 3195 3198 4 3177 3180 1 3177 3183 1 3177 3186 1 3168 3171 10 3159 3162 6 3150 3153 2 3141 3144 7 3141 3147 7 3312 3315 1 3312 3318 1 3306 3309 2 3291 3294 3 3291 3297 3 3282 3285 4 3264 3267 5 3255 3258 6 3246 3249 2 3237 3240 7 3237 3243 7 3411 3414 8 3402 3405 1 3402 3408 1 3396 3399 2 3378 3381 3 3378 3384 3 3369 3372 9 3363 3366 10 3354 3357 6 3345 3348 2 3336 3339 7 3336 3342 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 12 75 81 13 75 90 14 69 72 15 57 60 16 57 69 17 51 57 18 45 48 19 45 51 20 42 45 21 42 72 22 39 42 23 33 39 24 30 33 25 30 72 26 24 30 27 24 81 13 21 24 14 15 21 14 15 75 13 6 15 28 3 6 29 180 183 12 165 171 13 165 180 14 159 162 19 156 159 30 144 147 16 144 156 17 138 144 31 132 138 32 129 132 33 129 159 34 123 129 27 123 171 13 120 123 14 114 120 14 114 165 13 105 114 28 102 105 35 93 96 36 93 99 36 93 102 12 276 279 12 261 267 13 261 276 14 255 258 15 249 255 37 246 249 37 234 237 16 234 246 17 231 234 38 231 258 22 228 231 23 222 228 24 219 222 25 219 258 26 213 219 27 213 267 13 210 213 14 204 210 14 204 261 13 195 204 28 192 195 35 183 186 36 183 189 36 183 192 12 366 369 12 351 357 13 351 366 14 345 348 19 342 345 30 330 333 16 330 342 17 324 330 31 318 324 32 315 318 33 315 345 34 309 315 27 309 357 13 306 309 14 300 306 14 300 351 13 291 300 28 288 291 35 279 282 36 279 285 36 279 288 12 465 468 12 450 456 13 450 465 14 444 447 15 432 435 16 432 444 17 426 432 18 420 423 19 420 426 20 417 420 21 417 447 22 414 417 23 408 414 24 405 408 25 405 447 26 399 405 27 399 456 13 396 399 14 390 396 14 390 450 13 381 390 28 378 381 35 369 372 36 369 375 36 369 378 12 561 564 12 546 552 13 546 561 14 540 543 15 534 540 37 531 534 37 519 522 16 519 531 17 516 519 38 516 543 22 513 516 23 507 513 24 504 507 25 504 543 26 498 504 27 498 552 13 495 498 14 489 495 14 489 546 13 480 489 28 477 480 35 468 471 36 468 474 36 468 477 12 657 660 12 642 648 13 642 657 14 636 639 15 630 636 37 627 630 37 615 618 16 615 627 17 612 615 38 612 639 22 609 612 23 603 609 24 600 603 25 600 639 26 594 600 27 594 648 13 591 594 14 585 591 14 585 642 13 576 585 28 573 576 35 564 567 36 564 570 36 564 573 12 747 750 12 732 738 13 732 747 14 726 729 19 723 726 30 711 714 16 711 723 17 705 711 31 699 705 32 696 699 33 696 726 34 690 696 27 690 738 13 687 690 14 681 687 14 681 732 13 672 681 28 669 672 35 660 663 36 660 666 36 660 669 12 846 849 12 831 837 13 831 846 14 825 828 15 813 816 16 813 825 17 807 813 18 801 804 19 801 807 20 798 801 21 798 828 22 795 798 23 789 795 24 786 789 25 786 828 26 780 786 27 780 837 13 777 780 14 771 777 14 771 831 13 762 771 28 759 762 35 750 753 36 750 756 36 750 759 12 942 945 12 927 933 13 927 942 14 921 924 15 915 921 37 912 915 37 900 903 16 900 912 17 897 900 38 897 924 22 894 897 23 888 894 24 885 888 25 885 924 26 879 885 27 879 933 13 876 879 14 870 876 14 870 927 13 861 870 28 858 861 35 849 852 36 849 855 36 849 858 12 1038 1041 12 1023 1029 13 1023 1038 14 1017 1020 15 1011 1017 37 1008 1011 37 996 999 16 996 1008 17 993 996 38 993 1020 22 990 993 23 984 990 24 981 984 25 981 1020 26 975 981 27 975 1029 13 972 975 14 966 972 14 966 1023 13 957 966 28 954 957 35 945 948 36 945 951 36 945 954 12 1128 1131 12 1113 1119 13 1113 1128 14 1107 1110 19 1104 1107 30 1092 1095 16 1092 1104 17 1086 1092 31 1080 1086 32 1077 1080 33 1077 1107 34 1071 1077 27 1071 1119 13 1068 1071 14 1062 1068 14 1062 1113 13 1053 1062 28 1050 1053 35 1041 1044 36 1041 1047 36 1041 1050 12 1227 1230 12 1212 1218 13 1212 1227 14 1206 1209 15 1194 1197 16 1194 1206 17 1188 1194 18 1182 1185 19 1182 1188 20 1179 1182 21 1179 1209 22 1176 1179 23 1170 1176 24 1167 1170 25 1167 1209 26 1161 1167 27 1161 1218 13 1158 1161 14 1152 1158 14 1152 1212 13 1143 1152 28 1140 1143 35 1131 1134 36 1131 1137 36 1131 1140 12 1323 1326 12 1308 1314 13 1308 1323 14 1302 1305 15 1296 1302 37 1293 1296 37 1281 1284 16 1281 1293 17 1278 1281 38 1278 1305 22 1275 1278 23 1269 1275 24 1266 1269 25 1266 1305 26 1260 1266 27 1260 1314 13 1257 1260 14 1251 1257 14 1251 1308 13 1242 1251 28 1239 1242 35 1230 1233 36 1230 1236 36 1230 1239 12 1419 1422 12 1404 1410 13 1404 1419 14 1398 1401 15 1392 1398 37 1389 1392 37 1377 1380 16 1377 1389 17 1374 1377 38 1374 1401 22 1371 1374 23 1365 1371 24 1362 1365 25 1362 1401 26 1356 1362 27 1356 1410 13 1353 1356 14 1347 1353 14 1347 1404 13 1338 1347 28 1335 1338 35 1326 1329 36 1326 1332 36 1326 1335 12 1509 1512 12 1494 1500 13 1494 1509 14 1488 1491 19 1485 1488 30 1473 1476 16 1473 1485 17 1467 1473 31 1461 1467 32 1458 1461 33 1458 1488 34 1452 1458 27 1452 1500 13 1449 1452 14 1443 1449 14 1443 1494 13 1434 1443 28 1431 1434 35 1422 1425 36 1422 1428 36 1422 1431 12 1608 1611 12 1593 1599 13 1593 1608 14 1587 1590 15 1575 1578 16 1575 1587 17 1569 1575 18 1563 1566 19 1563 1569 20 1560 1563 21 1560 1590 22 1557 1560 23 1551 1557 24 1548 1551 25 1548 1590 26 1542 1548 27 1542 1599 13 1539 1542 14 1533 1539 14 1533 1593 13 1524 1533 28 1521 1524 35 1512 1515 36 1512 1518 36 1512 1521 12 1683 1689 13 1683 1698 39 1677 1680 19 1674 1677 30 1662 1665 16 1662 1674 17 1656 1662 31 1650 1656 32 1647 1650 33 1647 1677 34 1641 1647 27 1641 1689 13 1638 1641 14 1632 1638 14 1632 1683 13 1623 1632 28 1620 1623 35 1611 1614 36 1611 1617 36 1611 1620 12 1794 1797 12 1779 1785 13 1779 1794 14 1773 1776 15 1761 1764 16 1761 1773 17 1755 1761 18 1749 1752 19 1749 1755 20 1746 1749 21 1746 1776 22 1743 1746 23 1737 1743 24 1734 1737 25 1734 1776 26 1728 1734 27 1728 1785 13 1725 1728 14 1719 1725 14 1719 1779 13 1710 1719 28 1707 1710 29 1884 1887 12 1869 1875 13 1869 1884 14 1863 1866 19 1860 1863 30 1848 1851 16 1848 1860 17 1842 1848 31 1836 1842 32 1833 1836 33 1833 1863 34 1827 1833 27 1827 1875 13 1824 1827 14 1818 1824 14 1818 1869 13 1809 1818 28 1806 1809 35 1797 1800 36 1797 1803 36 1797 1806 12 1983 1986 12 1968 1974 13 1968 1983 14 1962 1965 15 1950 1953 16 1950 1962 17 1944 1950 18 1938 1941 19 1938 1944 20 1935 1938 21 1935 1965 22 1932 1935 23 1926 1932 24 1923 1926 25 1923 1965 26 1917 1923 27 1917 1974 13 1914 1917 14 1908 1914 14 1908 1968 13 1899 1908 28 1896 1899 35 1887 1890 36 1887 1893 36 1887 1896 12 2079 2082 12 2064 2070 13 2064 2079 14 2058 2061 19 2052 2058 20 2046 2049 19 2046 2052 20 2031 2034 40 2031 2046 41 2025 2031 32 2022 2025 33 2022 2058 34 2016 2022 27 2016 2070 13 2013 2016 14 2007 2013 14 2007 2064 13 1998 2007 28 1995 1998 35 1986 1989 36 1986 1992 36 1986 1995 12 2175 2178 12 2160 2166 13 2160 2175 14 2154 2157 19 2148 2154 20 2142 2145 19 2142 2148 20 2127 2130 40 2127 2142 41 2121 2127 32 2118 2121 33 2118 2154 34 2112 2118 27 2112 2166 13 2109 2112 14 2103 2109 14 2103 2160 13 2094 2103 28 2091 2094 35 2082 2085 36 2082 2088 36 2082 2091 12 2265 2268 12 2250 2256 13 2250 2265 14 2244 2247 19 2241 2244 30 2229 2232 16 2229 2241 17 2223 2229 31 2217 2223 32 2214 2217 33 2214 2244 34 2208 2214 27 2208 2256 13 2205 2208 14 2199 2205 14 2199 2250 13 2190 2199 28 2187 2190 35 2178 2181 36 2178 2184 36 2178 2187 12 2364 2367 12 2349 2355 13 2349 2364 14 2343 2346 15 2331 2334 16 2331 2343 17 2325 2331 18 2319 2322 19 2319 2325 20 2316 2319 21 2316 2346 22 2313 2316 23 2307 2313 24 2304 2307 25 2304 2346 26 2298 2304 27 2298 2355 13 2295 2298 14 2289 2295 14 2289 2349 13 2280 2289 28 2277 2280 35 2268 2271 36 2268 2274 36 2268 2277 12 2460 2463 12 2445 2451 13 2445 2460 14 2439 2442 19 2433 2439 20 2427 2430 19 2427 2433 20 2412 2415 40 2412 2427 41 2406 2412 32 2403 2406 33 2403 2439 34 2397 2403 27 2397 2451 13 2394 2397 14 2388 2394 14 2388 2445 13 2379 2388 28 2376 2379 35 2367 2370 36 2367 2373 36 2367 2376 12 2556 2559 12 2541 2547 13 2541 2556 14 2535 2538 19 2529 2535 20 2523 2526 19 2523 2529 20 2508 2511 40 2508 2523 41 2502 2508 32 2499 2502 33 2499 2535 34 2493 2499 27 2493 2547 13 2490 2493 14 2484 2490 14 2484 2541 13 2475 2484 28 2472 2475 35 2463 2466 36 2463 2469 36 2463 2472 12 2646 2649 12 2631 2637 13 2631 2646 14 2625 2628 19 2622 2625 30 2610 2613 16 2610 2622 17 2604 2610 31 2598 2604 32 2595 2598 33 2595 2625 34 2589 2595 27 2589 2637 13 2586 2589 14 2580 2586 14 2580 2631 13 2571 2580 28 2568 2571 35 2559 2562 36 2559 2565 36 2559 2568 12 2745 2748 12 2730 2736 13 2730 2745 14 2724 2727 15 2712 2715 16 2712 2724 17 2706 2712 18 2700 2703 19 2700 2706 20 2697 2700 21 2697 2727 22 2694 2697 23 2688 2694 24 2685 2688 25 2685 2727 26 2679 2685 27 2679 2736 13 2676 2679 14 2670 2676 14 2670 2730 13 2661 2670 28 2658 2661 35 2649 2652 36 2649 2655 36 2649 2658 12 2841 2844 12 2826 2832 13 2826 2841 14 2820 2823 19 2814 2820 20 2808 2811 19 2808 2814 20 2793 2796 40 2793 2808 41 2787 2793 32 2784 2787 33 2784 2820 34 2778 2784 27 2778 2832 13 2775 2778 14 2769 2775 14 2769 2826 13 2760 2769 28 2757 2760 35 2748 2751 36 2748 2754 36 2748 2757 12 2937 2940 12 2922 2928 13 2922 2937 14 2916 2919 19 2910 2916 20 2904 2907 19 2904 2910 20 2889 2892 40 2889 2904 41 2883 2889 32 2880 2883 33 2880 2916 34 2874 2880 27 2874 2928 13 2871 2874 14 2865 2871 14 2865 2922 13 2856 2865 28 2853 2856 35 2844 2847 36 2844 2850 36 2844 2853 12 3027 3030 12 3012 3018 13 3012 3027 14 3006 3009 19 3003 3006 30 2991 2994 16 2991 3003 17 2985 2991 31 2979 2985 32 2976 2979 33 2976 3006 34 2970 2976 27 2970 3018 13 2967 2970 14 2961 2967 14 2961 3012 13 2952 2961 28 2949 2952 35 2940 2943 36 2940 2946 36 2940 2949 12 3126 3129 12 3111 3117 13 3111 3126 14 3105 3108 15 3093 3096 16 3093 3105 17 3087 3093 18 3081 3084 19 3081 3087 20 3078 3081 21 3078 3108 22 3075 3078 23 3069 3075 24 3066 3069 25 3066 3108 26 3060 3066 27 3060 3117 13 3057 3060 14 3051 3057 14 3051 3111 13 3042 3051 28 3039 3042 35 3030 3033 36 3030 3036 36 3030 3039 12 3222 3225 12 3207 3213 13 3207 3222 14 3201 3204 19 3195 3201 20 3189 3192 19 3189 3195 20 3174 3177 40 3174 3189 41 3168 3174 32 3165 3168 33 3165 3201 34 3159 3165 27 3159 3213 13 3156 3159 14 3150 3156 14 3150 3207 13 3141 3150 28 3138 3141 35 3129 3132 36 3129 3135 36 3129 3138 12 3321 3324 12 3306 3312 13 3306 3321 14 3300 3303 15 3288 3291 16 3288 3300 17 3282 3288 18 3276 3279 19 3276 3282 20 3273 3276 21 3273 3303 22 3270 3273 23 3264 3270 24 3261 3264 25 3261 3303 26 3255 3261 27 3255 3312 13 3252 3255 14 3246 3252 14 3246 3306 13 3237 3246 28 3234 3237 35 3225 3228 36 3225 3231 36 3225 3234 12 3396 3402 13 3396 3411 39 3390 3393 19 3387 3390 30 3375 3378 16 3375 3387 17 3369 3375 31 3363 3369 32 3360 3363 33 3360 3390 34 3354 3360 27 3354 3402 13 3351 3354 14 3345 3351 14 3345 3396 13 3336 3345 28 3333 3336 35 3324 3327 36 3324 3330 36 3324 3333 12 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 84 81 87 1 78 75 81 2 78 75 90 3 75 81 84 4 75 81 87 4 63 60 66 5 57 60 63 6 57 60 66 6 54 51 57 7 45 51 54 8 36 33 39 9 30 33 36 10 27 24 30 11 27 24 81 12 24 81 84 4 24 81 87 4 21 24 27 13 18 15 21 3 18 15 75 2 15 75 78 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 4 150 147 153 5 144 147 150 6 144 147 153 6 141 138 144 19 135 132 138 20 132 138 141 21 129 132 135 22 126 123 129 11 126 123 171 12 123 171 174 4 123 171 177 4 120 123 126 13 117 114 120 3 117 114 165 2 114 165 168 2 111 105 114 14 108 105 111 15 108 105 114 14 105 114 117 16 102 105 108 23 102 105 111 23 270 267 273 1 264 261 267 2 264 261 276 3 261 267 270 4 261 267 273 4 252 249 255 24 246 249 252 24 240 237 243 5 234 237 240 6 234 237 243 6 225 222 228 9 219 222 225 10 216 213 219 11 216 213 267 12 213 267 270 4 213 267 273 4 210 213 216 13 207 204 210 3 207 204 261 2 204 261 264 2 201 195 204 14 198 195 201 15 198 195 204 14 195 204 207 16 192 195 198 23 192 195 201 23 360 357 363 1 354 351 357 2 354 351 366 3 351 357 360 4 351 357 363 4 336 333 339 5 330 333 336 6 330 333 339 6 327 324 330 19 321 318 324 20 318 324 327 21 315 318 321 22 312 309 315 11 312 309 357 12 309 357 360 4 309 357 363 4 306 309 312 13 303 300 306 3 303 300 351 2 300 351 354 2 297 291 300 14 294 291 297 15 294 291 300 14 291 300 303 16 288 291 294 23 288 291 297 23 459 456 462 1 453 450 456 2 453 450 465 3 450 456 459 4 450 456 462 4 438 435 441 5 432 435 438 6 432 435 441 6 429 426 432 7 420 426 429 8 411 408 414 9 405 408 411 10 402 399 405 11 402 399 456 12 399 456 459 4 399 456 462 4 396 399 402 13 393 390 396 3 393 390 450 2 390 450 453 2 387 381 390 14 384 381 387 15 384 381 390 14 381 390 393 16 378 381 384 23 378 381 387 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 9 504 507 510 10 501 498 504 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 24 627 630 633 24 621 618 624 5 615 618 621 6 615 618 624 6 606 603 609 9 600 603 606 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 23 741 738 744 1 735 732 738 2 735 732 747 3 732 738 741 4 732 738 744 4 717 714 720 5 711 714 717 6 711 714 720 6 708 705 711 19 702 699 705 20 699 705 708 21 696 699 702 22 693 690 696 11 693 690 738 12 690 738 741 4 690 738 744 4 687 690 693 13 684 681 687 3 684 681 732 2 681 732 735 2 678 672 681 14 675 672 678 15 675 672 681 14 672 681 684 16 669 672 675 23 669 672 678 23 840 837 843 1 834 831 837 2 834 831 846 3 831 837 840 4 831 837 843 4 819 816 822 5 813 816 819 6 813 816 822 6 810 807 813 7 801 807 810 8 792 789 795 9 786 789 792 10 783 780 786 11 783 780 837 12 780 837 840 4 780 837 843 4 777 780 783 13 774 771 777 3 774 771 831 2 771 831 834 2 768 762 771 14 765 762 768 15 765 762 771 14 762 771 774 16 759 762 765 23 759 762 768 23 936 933 939 1 930 927 933 2 930 927 942 3 927 933 936 4 927 933 939 4 918 915 921 24 912 915 918 24 906 903 909 5 900 903 906 6 900 903 909 6 891 888 894 9 885 888 891 10 882 879 885 11 882 879 933 12 879 933 936 4 879 933 939 4 876 879 882 13 873 870 876 3 873 870 927 2 870 927 930 2 867 861 870 14 864 861 867 15 864 861 870 14 861 870 873 16 858 861 864 23 858 861 867 23 1032 1029 1035 1 1026 1023 1029 2 1026 1023 1038 3 1023 1029 1032 4 1023 1029 1035 4 1014 1011 1017 24 1008 1011 1014 24 1002 999 1005 5 996 999 1002 6 996 999 1005 6 987 984 990 9 981 984 987 10 978 975 981 11 978 975 1029 12 975 1029 1032 4 975 1029 1035 4 972 975 978 13 969 966 972 3 969 966 1023 2 966 1023 1026 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 1122 1119 1125 1 1116 1113 1119 2 1116 1113 1128 3 1113 1119 1122 4 1113 1119 1125 4 1098 1095 1101 5 1092 1095 1098 6 1092 1095 1101 6 1089 1086 1092 19 1083 1080 1086 20 1080 1086 1089 21 1077 1080 1083 22 1074 1071 1077 11 1074 1071 1119 12 1071 1119 1122 4 1071 1119 1125 4 1068 1071 1074 13 1065 1062 1068 3 1065 1062 1113 2 1062 1113 1116 2 1059 1053 1062 14 1056 1053 1059 15 1056 1053 1062 14 1053 1062 1065 16 1050 1053 1056 23 1050 1053 1059 23 1221 1218 1224 1 1215 1212 1218 2 1215 1212 1227 3 1212 1218 1221 4 1212 1218 1224 4 1200 1197 1203 5 1194 1197 1200 6 1194 1197 1203 6 1191 1188 1194 7 1182 1188 1191 8 1173 1170 1176 9 1167 1170 1173 10 1164 1161 1167 11 1164 1161 1218 12 1161 1218 1221 4 1161 1218 1224 4 1158 1161 1164 13 1155 1152 1158 3 1155 1152 1212 2 1152 1212 1215 2 1149 1143 1152 14 1146 1143 1149 15 1146 1143 1152 14 1143 1152 1155 16 1140 1143 1146 23 1140 1143 1149 23 1317 1314 1320 1 1311 1308 1314 2 1311 1308 1323 3 1308 1314 1317 4 1308 1314 1320 4 1299 1296 1302 24 1293 1296 1299 24 1287 1284 1290 5 1281 1284 1287 6 1281 1284 1290 6 1272 1269 1275 9 1266 1269 1272 10 1263 1260 1266 11 1263 1260 1314 12 1260 1314 1317 4 1260 1314 1320 4 1257 1260 1263 13 1254 1251 1257 3 1254 1251 1308 2 1251 1308 1311 2 1248 1242 1251 14 1245 1242 1248 15 1245 1242 1251 14 1242 1251 1254 16 1239 1242 1245 23 1239 1242 1248 23 1413 1410 1416 1 1407 1404 1410 2 1407 1404 1419 3 1404 1410 1413 4 1404 1410 1416 4 1395 1392 1398 24 1389 1392 1395 24 1383 1380 1386 5 1377 1380 1383 6 1377 1380 1386 6 1368 1365 1371 9 1362 1365 1368 10 1359 1356 1362 11 1359 1356 1410 12 1356 1410 1413 4 1356 1410 1416 4 1353 1356 1359 13 1350 1347 1353 3 1350 1347 1404 2 1347 1404 1407 2 1344 1338 1347 14 1341 1338 1344 15 1341 1338 1347 14 1338 1347 1350 16 1335 1338 1341 23 1335 1338 1344 23 1503 1500 1506 1 1497 1494 1500 2 1497 1494 1509 3 1494 1500 1503 4 1494 1500 1506 4 1479 1476 1482 5 1473 1476 1479 6 1473 1476 1482 6 1470 1467 1473 19 1464 1461 1467 20 1461 1467 1470 21 1458 1461 1464 22 1455 1452 1458 11 1455 1452 1500 12 1452 1500 1503 4 1452 1500 1506 4 1449 1452 1455 13 1446 1443 1449 3 1446 1443 1494 2 1443 1494 1497 2 1440 1434 1443 14 1437 1434 1440 15 1437 1434 1443 14 1434 1443 1446 16 1431 1434 1437 23 1431 1434 1440 23 1602 1599 1605 1 1596 1593 1599 2 1596 1593 1608 3 1593 1599 1602 4 1593 1599 1605 4 1581 1578 1584 5 1575 1578 1581 6 1575 1578 1584 6 1572 1569 1575 7 1563 1569 1572 8 1554 1551 1557 9 1548 1551 1554 10 1545 1542 1548 11 1545 1542 1599 12 1542 1599 1602 4 1542 1599 1605 4 1539 1542 1545 13 1536 1533 1539 3 1536 1533 1593 2 1533 1593 1596 2 1530 1524 1533 14 1527 1524 1530 15 1527 1524 1533 14 1524 1533 1536 16 1521 1524 1527 23 1521 1524 1530 23 1692 1689 1695 1 1686 1683 1689 2 1686 1683 1698 25 1683 1689 1692 4 1683 1689 1695 4 1683 1698 1701 26 1668 1665 1671 5 1662 1665 1668 6 1662 1665 1671 6 1659 1656 1662 19 1653 1650 1656 20 1650 1656 1659 21 1647 1650 1653 22 1644 1641 1647 11 1644 1641 1689 12 1641 1689 1692 4 1641 1689 1695 4 1638 1641 1644 13 1635 1632 1638 3 1635 1632 1683 2 1632 1683 1686 2 1629 1623 1632 14 1626 1623 1629 15 1626 1623 1632 14 1623 1632 1635 16 1620 1623 1626 23 1620 1623 1629 23 1788 1785 1791 1 1782 1779 1785 2 1782 1779 1794 3 1779 1785 1788 4 1779 1785 1791 4 1767 1764 1770 5 1761 1764 1767 6 1761 1764 1770 6 1758 1755 1761 7 1749 1755 1758 8 1740 1737 1743 9 1734 1737 1740 10 1731 1728 1734 11 1731 1728 1785 12 1728 1785 1788 4 1728 1785 1791 4 1725 1728 1731 13 1722 1719 1725 3 1722 1719 1779 2 1719 1779 1782 2 1716 1710 1719 14 1713 1710 1716 15 1713 1710 1719 14 1710 1719 1722 16 1707 1710 1713 17 1707 1710 1716 17 1704 1707 1710 18 1878 1875 1881 1 1872 1869 1875 2 1872 1869 1884 3 1869 1875 1878 4 1869 1875 1881 4 1854 1851 1857 5 1848 1851 1854 6 1848 1851 1857 6 1845 1842 1848 19 1839 1836 1842 20 1836 1842 1845 21 1833 1836 1839 22 1830 1827 1833 11 1830 1827 1875 12 1827 1875 1878 4 1827 1875 1881 4 1824 1827 1830 13 1821 1818 1824 3 1821 1818 1869 2 1818 1869 1872 2 1815 1809 1818 14 1812 1809 1815 15 1812 1809 1818 14 1809 1818 1821 16 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10 3063 3060 3066 11 3063 3060 3117 12 3060 3117 3120 4 3060 3117 3123 4 3057 3060 3063 13 3054 3051 3057 3 3054 3051 3111 2 3051 3111 3114 2 3048 3042 3051 14 3045 3042 3048 15 3045 3042 3051 14 3042 3051 3054 16 3039 3042 3045 23 3039 3042 3048 23 3216 3213 3219 1 3210 3207 3213 2 3210 3207 3222 3 3207 3213 3216 4 3207 3213 3219 4 3198 3195 3201 8 3189 3195 3198 8 3183 3177 3186 1 3180 3177 3183 1 3180 3177 3186 1 3174 3177 3180 27 3174 3177 3183 27 3174 3177 3186 27 3171 3168 3174 20 3165 3168 3171 22 3162 3159 3165 11 3162 3159 3213 12 3159 3213 3216 4 3159 3213 3219 4 3156 3159 3162 13 3153 3150 3156 3 3153 3150 3207 2 3150 3207 3210 2 3147 3141 3150 14 3144 3141 3147 15 3144 3141 3150 14 3141 3150 3153 16 3138 3141 3144 23 3138 3141 3147 23 3315 3312 3318 1 3309 3306 3312 2 3309 3306 3321 3 3306 3312 3315 4 3306 3312 3318 4 3294 3291 3297 5 3288 3291 3294 6 3288 3291 3297 6 3285 3282 3288 7 3276 3282 3285 8 3267 3264 3270 9 3261 3264 3267 10 3258 3255 3261 11 3258 3255 3312 12 3255 3312 3315 4 3255 3312 3318 4 3252 3255 3258 13 3249 3246 3252 3 3249 3246 3306 2 3246 3306 3309 2 3243 3237 3246 14 3240 3237 3243 15 3240 3237 3246 14 3237 3246 3249 16 3234 3237 3240 23 3234 3237 3243 23 3405 3402 3408 1 3399 3396 3402 2 3399 3396 3411 25 3396 3402 3405 4 3396 3402 3408 4 3396 3411 3414 26 3381 3378 3384 5 3375 3378 3381 6 3375 3378 3384 6 3372 3369 3375 19 3366 3363 3369 20 3363 3369 3372 21 3360 3363 3366 22 3357 3354 3360 11 3357 3354 3402 12 3354 3402 3405 4 3354 3402 3408 4 3351 3354 3357 13 3348 3345 3351 3 3348 3345 3396 2 3345 3396 3399 2 3342 3336 3345 14 3339 3336 3342 15 3339 3336 3345 14 3336 3345 3348 16 3333 3336 3339 23 3333 3336 3342 23 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 96 28 90 93 99 28 90 93 102 29 81 75 90 30 75 90 93 31 60 57 69 32 57 69 72 33 51 57 60 34 51 57 69 35 48 45 51 36 45 42 72 37 45 51 57 38 42 45 48 39 42 45 51 40 42 72 69 41 39 42 45 42 39 42 72 43 33 30 72 44 33 39 42 45 30 24 81 46 30 33 39 47 30 72 42 48 30 72 69 49 24 30 33 50 24 30 72 51 24 81 75 52 21 15 75 30 21 24 30 53 21 24 81 30 15 21 24 54 15 75 81 52 15 75 90 30 6 15 21 55 6 15 75 56 3 6 15 57 180 183 186 28 180 183 189 28 180 183 192 29 171 165 180 30 165 180 183 31 156 159 162 58 147 144 156 32 144 156 159 59 138 144 147 60 138 144 156 61 132 129 159 62 132 138 144 63 129 123 171 46 129 132 138 64 129 159 156 65 129 159 162 66 123 129 132 67 123 129 159 68 123 171 165 52 120 114 165 30 120 123 129 53 120 123 171 30 114 120 123 54 114 165 171 52 114 165 180 30 105 114 120 55 105 114 165 56 102 105 114 69 99 93 102 28 96 93 99 70 96 93 102 28 93 102 105 71 276 279 282 28 276 279 285 28 276 279 288 29 267 261 276 30 261 276 279 31 249 255 258 72 246 249 255 73 237 234 246 32 234 231 258 74 234 246 249 75 231 234 237 76 231 234 246 77 231 258 255 41 228 231 234 78 228 231 258 43 222 219 258 44 222 228 231 45 219 213 267 46 219 222 228 47 219 258 231 48 219 258 255 49 213 219 222 50 213 219 258 51 213 267 261 52 210 204 261 30 210 213 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1347 1353 1356 54 1347 1404 1410 52 1347 1404 1419 30 1338 1347 1353 55 1338 1347 1404 56 1335 1338 1347 69 1332 1326 1335 28 1329 1326 1332 70 1329 1326 1335 28 1326 1335 1338 71 1509 1512 1515 28 1509 1512 1518 28 1509 1512 1521 29 1500 1494 1509 30 1494 1509 1512 31 1485 1488 1491 58 1476 1473 1485 32 1473 1485 1488 59 1467 1473 1476 60 1467 1473 1485 61 1461 1458 1488 62 1461 1467 1473 63 1458 1452 1500 46 1458 1461 1467 64 1458 1488 1485 65 1458 1488 1491 66 1452 1458 1461 67 1452 1458 1488 68 1452 1500 1494 52 1449 1443 1494 30 1449 1452 1458 53 1449 1452 1500 30 1443 1449 1452 54 1443 1494 1500 52 1443 1494 1509 30 1434 1443 1449 55 1434 1443 1494 56 1431 1434 1443 69 1428 1422 1431 28 1425 1422 1428 70 1425 1422 1431 28 1422 1431 1434 71 1608 1611 1614 28 1608 1611 1617 28 1608 1611 1620 29 1599 1593 1608 30 1593 1608 1611 31 1578 1575 1587 32 1575 1587 1590 33 1569 1575 1578 34 1569 1575 1587 35 1566 1563 1569 36 1563 1560 1590 37 1563 1569 1575 38 1560 1563 1566 39 1560 1563 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1827 54 1818 1869 1875 52 1818 1869 1884 30 1809 1818 1824 55 1809 1818 1869 56 1806 1809 1818 69 1803 1797 1806 28 1800 1797 1803 70 1800 1797 1806 28 1797 1806 1809 71 1983 1986 1989 28 1983 1986 1992 28 1983 1986 1995 29 1974 1968 1983 30 1968 1983 1986 31 1953 1950 1962 32 1950 1962 1965 33 1944 1950 1953 34 1944 1950 1962 35 1941 1938 1944 36 1938 1935 1965 37 1938 1944 1950 38 1935 1938 1941 39 1935 1938 1944 40 1935 1965 1962 41 1932 1935 1938 42 1932 1935 1965 43 1926 1923 1965 44 1926 1932 1935 45 1923 1917 1974 46 1923 1926 1932 47 1923 1965 1935 48 1923 1965 1962 49 1917 1923 1926 50 1917 1923 1965 51 1917 1974 1968 52 1914 1908 1968 30 1914 1917 1923 53 1914 1917 1974 30 1908 1914 1917 54 1908 1968 1974 52 1908 1968 1983 30 1899 1908 1914 55 1899 1908 1968 56 1896 1899 1908 69 1893 1887 1896 28 1890 1887 1893 70 1890 1887 1896 28 1887 1896 1899 71 2079 2082 2085 28 2079 2082 2088 28 2079 2082 2091 29 2070 2064 2079 30 2064 2079 2082 31 2052 2058 2061 36 2049 2046 2052 36 2046 2052 2058 80 2034 2031 2046 81 2031 2046 2049 82 2031 2046 2052 83 2025 2022 2058 62 2025 2031 2034 84 2025 2031 2046 85 2022 2016 2070 46 2022 2025 2031 64 2022 2058 2052 86 2022 2058 2061 66 2016 2022 2025 67 2016 2022 2058 68 2016 2070 2064 52 2013 2007 2064 30 2013 2016 2022 53 2013 2016 2070 30 2007 2013 2016 54 2007 2064 2070 52 2007 2064 2079 30 1998 2007 2013 55 1998 2007 2064 56 1995 1998 2007 69 1992 1986 1995 28 1989 1986 1992 70 1989 1986 1995 28 1986 1995 1998 71 2175 2178 2181 28 2175 2178 2184 28 2175 2178 2187 29 2166 2160 2175 30 2160 2175 2178 31 2148 2154 2157 36 2145 2142 2148 36 2142 2148 2154 80 2130 2127 2142 81 2127 2142 2145 82 2127 2142 2148 83 2121 2118 2154 62 2121 2127 2130 84 2121 2127 2142 85 2118 2112 2166 46 2118 2121 2127 64 2118 2154 2148 86 2118 2154 2157 66 2112 2118 2121 67 2112 2118 2154 68 2112 2166 2160 52 2109 2103 2160 30 2109 2112 2118 53 2109 2112 2166 30 2103 2109 2112 54 2103 2160 2166 52 2103 2160 2175 30 2094 2103 2109 55 2094 2103 2160 56 2091 2094 2103 69 2088 2082 2091 28 2085 2082 2088 70 2085 2082 2091 28 2082 2091 2094 71 2265 2268 2271 28 2265 2268 2274 28 2265 2268 2277 29 2256 2250 2265 30 2250 2265 2268 31 2241 2244 2247 58 2232 2229 2241 32 2229 2241 2244 59 2223 2229 2232 60 2223 2229 2241 61 2217 2214 2244 62 2217 2223 2229 63 2214 2208 2256 46 2214 2217 2223 64 2214 2244 2241 65 2214 2244 2247 66 2208 2214 2217 67 2208 2214 2244 68 2208 2256 2250 52 2205 2199 2250 30 2205 2208 2214 53 2205 2208 2256 30 2199 2205 2208 54 2199 2250 2256 52 2199 2250 2265 30 2190 2199 2205 55 2190 2199 2250 56 2187 2190 2199 69 2184 2178 2187 28 2181 2178 2184 70 2181 2178 2187 28 2178 2187 2190 71 2364 2367 2370 28 2364 2367 2373 28 2364 2367 2376 29 2355 2349 2364 30 2349 2364 2367 31 2334 2331 2343 32 2331 2343 2346 33 2325 2331 2334 34 2325 2331 2343 35 2322 2319 2325 36 2319 2316 2346 37 2319 2325 2331 38 2316 2319 2322 39 2316 2319 2325 40 2316 2346 2343 41 2313 2316 2319 42 2313 2316 2346 43 2307 2304 2346 44 2307 2313 2316 45 2304 2298 2355 46 2304 2307 2313 47 2304 2346 2316 48 2304 2346 2343 49 2298 2304 2307 50 2298 2304 2346 51 2298 2355 2349 52 2295 2289 2349 30 2295 2298 2304 53 2295 2298 2355 30 2289 2295 2298 54 2289 2349 2355 52 2289 2349 2364 30 2280 2289 2295 55 2280 2289 2349 56 2277 2280 2289 69 2274 2268 2277 28 2271 2268 2274 70 2271 2268 2277 28 2268 2277 2280 71 2460 2463 2466 28 2460 2463 2469 28 2460 2463 2472 29 2451 2445 2460 30 2445 2460 2463 31 2433 2439 2442 36 2430 2427 2433 36 2427 2433 2439 80 2415 2412 2427 81 2412 2427 2430 82 2412 2427 2433 83 2406 2403 2439 62 2406 2412 2415 84 2406 2412 2427 85 2403 2397 2451 46 2403 2406 2412 64 2403 2439 2433 86 2403 2439 2442 66 2397 2403 2406 67 2397 2403 2439 68 2397 2451 2445 52 2394 2388 2445 30 2394 2397 2403 53 2394 2397 2451 30 2388 2394 2397 54 2388 2445 2451 52 2388 2445 2460 30 2379 2388 2394 55 2379 2388 2445 56 2376 2379 2388 69 2373 2367 2376 28 2370 2367 2373 70 2370 2367 2376 28 2367 2376 2379 71 2556 2559 2562 28 2556 2559 2565 28 2556 2559 2568 29 2547 2541 2556 30 2541 2556 2559 31 2529 2535 2538 36 2526 2523 2529 36 2523 2529 2535 80 2511 2508 2523 81 2508 2523 2526 82 2508 2523 2529 83 2502 2499 2535 62 2502 2508 2511 84 2502 2508 2523 85 2499 2493 2547 46 2499 2502 2508 64 2499 2535 2529 86 2499 2535 2538 66 2493 2499 2502 67 2493 2499 2535 68 2493 2547 2541 52 2490 2484 2541 30 2490 2493 2499 53 2490 2493 2547 30 2484 2490 2493 54 2484 2541 2547 52 2484 2541 2556 30 2475 2484 2490 55 2475 2484 2541 56 2472 2475 2484 69 2469 2463 2472 28 2466 2463 2469 70 2466 2463 2472 28 2463 2472 2475 71 2646 2649 2652 28 2646 2649 2655 28 2646 2649 2658 29 2637 2631 2646 30 2631 2646 2649 31 2622 2625 2628 58 2613 2610 2622 32 2610 2622 2625 59 2604 2610 2613 60 2604 2610 2622 61 2598 2595 2625 62 2598 2604 2610 63 2595 2589 2637 46 2595 2598 2604 64 2595 2625 2622 65 2595 2625 2628 66 2589 2595 2598 67 2589 2595 2625 68 2589 2637 2631 52 2586 2580 2631 30 2586 2589 2595 53 2586 2589 2637 30 2580 2586 2589 54 2580 2631 2637 52 2580 2631 2646 30 2571 2580 2586 55 2571 2580 2631 56 2568 2571 2580 69 2565 2559 2568 28 2562 2559 2565 70 2562 2559 2568 28 2559 2568 2571 71 2745 2748 2751 28 2745 2748 2754 28 2745 2748 2757 29 2736 2730 2745 30 2730 2745 2748 31 2715 2712 2724 32 2712 2724 2727 33 2706 2712 2715 34 2706 2712 2724 35 2703 2700 2706 36 2700 2697 2727 37 2700 2706 2712 38 2697 2700 2703 39 2697 2700 2706 40 2697 2727 2724 41 2694 2697 2700 42 2694 2697 2727 43 2688 2685 2727 44 2688 2694 2697 45 2685 2679 2736 46 2685 2688 2694 47 2685 2727 2697 48 2685 2727 2724 49 2679 2685 2688 50 2679 2685 2727 51 2679 2736 2730 52 2676 2670 2730 30 2676 2679 2685 53 2676 2679 2736 30 2670 2676 2679 54 2670 2730 2736 52 2670 2730 2745 30 2661 2670 2676 55 2661 2670 2730 56 2658 2661 2670 69 2655 2649 2658 28 2652 2649 2655 70 2652 2649 2658 28 2649 2658 2661 71 2841 2844 2847 28 2841 2844 2850 28 2841 2844 2853 29 2832 2826 2841 30 2826 2841 2844 31 2814 2820 2823 36 2811 2808 2814 36 2808 2814 2820 80 2796 2793 2808 81 2793 2808 2811 82 2793 2808 2814 83 2787 2784 2820 62 2787 2793 2796 84 2787 2793 2808 85 2784 2778 2832 46 2784 2787 2793 64 2784 2820 2814 86 2784 2820 2823 66 2778 2784 2787 67 2778 2784 2820 68 2778 2832 2826 52 2775 2769 2826 30 2775 2778 2784 53 2775 2778 2832 30 2769 2775 2778 54 2769 2826 2832 52 2769 2826 2841 30 2760 2769 2775 55 2760 2769 2826 56 2757 2760 2769 69 2754 2748 2757 28 2751 2748 2754 70 2751 2748 2757 28 2748 2757 2760 71 2937 2940 2943 28 2937 2940 2946 28 2937 2940 2949 29 2928 2922 2937 30 2922 2937 2940 31 2910 2916 2919 36 2907 2904 2910 36 2904 2910 2916 80 2892 2889 2904 81 2889 2904 2907 82 2889 2904 2910 83 2883 2880 2916 62 2883 2889 2892 84 2883 2889 2904 85 2880 2874 2928 46 2880 2883 2889 64 2880 2916 2910 86 2880 2916 2919 66 2874 2880 2883 67 2874 2880 2916 68 2874 2928 2922 52 2871 2865 2922 30 2871 2874 2880 53 2871 2874 2928 30 2865 2871 2874 54 2865 2922 2928 52 2865 2922 2937 30 2856 2865 2871 55 2856 2865 2922 56 2853 2856 2865 69 2850 2844 2853 28 2847 2844 2850 70 2847 2844 2853 28 2844 2853 2856 71 3027 3030 3033 28 3027 3030 3036 28 3027 3030 3039 29 3018 3012 3027 30 3012 3027 3030 31 3003 3006 3009 58 2994 2991 3003 32 2991 3003 3006 59 2985 2991 2994 60 2985 2991 3003 61 2979 2976 3006 62 2979 2985 2991 63 2976 2970 3018 46 2976 2979 2985 64 2976 3006 3003 65 2976 3006 3009 66 2970 2976 2979 67 2970 2976 3006 68 2970 3018 3012 52 2967 2961 3012 30 2967 2970 2976 53 2967 2970 3018 30 2961 2967 2970 54 2961 3012 3018 52 2961 3012 3027 30 2952 2961 2967 55 2952 2961 3012 56 2949 2952 2961 69 2946 2940 2949 28 2943 2940 2946 70 2943 2940 2949 28 2940 2949 2952 71 3126 3129 3132 28 3126 3129 3135 28 3126 3129 3138 29 3117 3111 3126 30 3111 3126 3129 31 3096 3093 3105 32 3093 3105 3108 33 3087 3093 3096 34 3087 3093 3105 35 3084 3081 3087 36 3081 3078 3108 37 3081 3087 3093 38 3078 3081 3084 39 3078 3081 3087 40 3078 3108 3105 41 3075 3078 3081 42 3075 3078 3108 43 3069 3066 3108 44 3069 3075 3078 45 3066 3060 3117 46 3066 3069 3075 47 3066 3108 3078 48 3066 3108 3105 49 3060 3066 3069 50 3060 3066 3108 51 3060 3117 3111 52 3057 3051 3111 30 3057 3060 3066 53 3057 3060 3117 30 3051 3057 3060 54 3051 3111 3117 52 3051 3111 3126 30 3042 3051 3057 55 3042 3051 3111 56 3039 3042 3051 69 3036 3030 3039 28 3033 3030 3036 70 3033 3030 3039 28 3030 3039 3042 71 3222 3225 3228 28 3222 3225 3231 28 3222 3225 3234 29 3213 3207 3222 30 3207 3222 3225 31 3195 3201 3204 36 3192 3189 3195 36 3189 3195 3201 80 3177 3174 3189 81 3174 3189 3192 82 3174 3189 3195 83 3168 3165 3201 62 3168 3174 3177 84 3168 3174 3189 85 3165 3159 3213 46 3165 3168 3174 64 3165 3201 3195 86 3165 3201 3204 66 3159 3165 3168 67 3159 3165 3201 68 3159 3213 3207 52 3156 3150 3207 30 3156 3159 3165 53 3156 3159 3213 30 3150 3156 3159 54 3150 3207 3213 52 3150 3207 3222 30 3141 3150 3156 55 3141 3150 3207 56 3138 3141 3150 69 3135 3129 3138 28 3132 3129 3135 70 3132 3129 3138 28 3129 3138 3141 71 3321 3324 3327 28 3321 3324 3330 28 3321 3324 3333 29 3312 3306 3321 30 3306 3321 3324 31 3291 3288 3300 32 3288 3300 3303 33 3282 3288 3291 34 3282 3288 3300 35 3279 3276 3282 36 3276 3273 3303 37 3276 3282 3288 38 3273 3276 3279 39 3273 3276 3282 40 3273 3303 3300 41 3270 3273 3276 42 3270 3273 3303 43 3264 3261 3303 44 3264 3270 3273 45 3261 3255 3312 46 3261 3264 3270 47 3261 3303 3273 48 3261 3303 3300 49 3255 3261 3264 50 3255 3261 3303 51 3255 3312 3306 52 3252 3246 3306 30 3252 3255 3261 53 3252 3255 3312 30 3246 3252 3255 54 3246 3306 3312 52 3246 3306 3321 30 3237 3246 3252 55 3237 3246 3306 56 3234 3237 3246 69 3231 3225 3234 28 3228 3225 3231 70 3228 3225 3234 28 3225 3234 3237 71 3402 3396 3411 79 3387 3390 3393 58 3378 3375 3387 32 3375 3387 3390 59 3369 3375 3378 60 3369 3375 3387 61 3363 3360 3390 62 3363 3369 3375 63 3360 3354 3402 46 3360 3363 3369 64 3360 3390 3387 65 3360 3390 3393 66 3354 3360 3363 67 3354 3360 3390 68 3354 3402 3396 52 3351 3345 3396 30 3351 3354 3360 53 3351 3354 3402 30 3345 3351 3354 54 3345 3396 3402 52 3345 3396 3411 79 3336 3345 3351 55 3336 3345 3396 56 3333 3336 3345 69 3330 3324 3333 28 3327 3324 3330 70 3327 3324 3333 28 3324 3333 3336 71 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 87 81 75 90 1 87 81 -75 90 2 84 81 75 90 1 84 81 -75 90 2 78 75 81 84 3 78 75 81 87 3 78 75 90 93 4 66 60 57 69 5 63 60 57 69 5 54 51 57 60 6 54 51 57 69 6 51 57 60 63 5 51 57 60 66 5 48 45 51 54 7 42 45 51 54 7 36 33 30 72 8 36 33 39 42 9 30 24 81 84 3 30 24 81 87 3 27 24 30 33 10 27 24 30 72 10 27 24 81 75 3 27 24 81 84 3 27 24 81 87 3 24 30 33 36 8 24 81 75 78 3 21 15 75 78 1 21 15 -75 78 2 21 24 81 84 1 21 24 -81 84 2 21 24 81 87 1 21 24 -81 87 2 18 15 21 24 4 18 15 75 78 3 18 15 75 81 3 18 15 75 90 1 18 15 -75 90 2 15 21 24 27 4 15 75 81 84 11 15 75 81 87 11 12 6 15 18 3 12 6 15 21 1 12 6 15 75 3 9 6 15 18 3 9 6 15 21 1 9 6 15 75 3 6 15 75 78 3 3 6 15 18 1 0 3 6 9 12 0 3 6 12 12 0 3 6 15 12 177 171 165 180 1 177 171 -165 180 2 174 171 165 180 1 174 171 -165 180 2 168 165 171 174 3 168 165 171 177 3 168 165 180 183 4 153 147 144 156 5 150 147 144 156 5 141 138 144 147 13 141 138 144 156 13 138 144 147 150 5 138 144 147 153 5 135 132 129 159 14 135 132 138 141 15 135 132 138 144 15 129 123 171 174 3 129 123 171 177 3 129 132 138 141 15 126 123 129 132 10 126 123 129 159 10 126 123 171 165 3 126 123 171 174 3 126 123 171 177 3 123 129 132 135 14 123 171 165 168 3 120 114 165 168 1 120 114 -165 168 2 120 123 171 174 1 120 123 -171 174 2 120 123 171 177 1 120 123 -171 177 2 117 114 120 123 4 117 114 165 168 3 117 114 165 171 3 117 114 165 180 1 117 114 -165 180 2 114 120 123 126 4 114 165 171 174 11 114 165 171 177 11 111 105 114 117 3 111 105 114 120 1 111 105 114 165 3 108 105 114 117 3 108 105 114 120 1 108 105 114 165 3 105 114 165 168 3 102 105 114 117 1 93 102 105 108 4 93 102 105 111 4 273 267 261 276 1 273 267 -261 276 2 270 267 261 276 1 270 267 -261 276 2 264 261 267 270 3 264 261 267 273 3 264 261 276 279 4 252 249 255 258 16 243 237 234 246 5 240 237 234 246 5 234 246 249 252 16 231 234 237 240 5 231 234 237 243 5 225 222 219 258 8 225 222 228 231 9 219 213 267 270 3 219 213 267 273 3 216 213 219 222 10 216 213 219 258 10 216 213 267 261 3 216 213 267 270 3 216 213 267 273 3 213 219 222 225 8 213 267 261 264 3 210 204 261 264 1 210 204 -261 264 2 210 213 267 270 1 210 213 -267 270 2 210 213 267 273 1 210 213 -267 273 2 207 204 210 213 4 207 204 261 264 3 207 204 261 267 3 207 204 261 276 1 207 204 -261 276 2 204 210 213 216 4 204 261 267 270 11 204 261 267 273 11 201 195 204 207 3 201 195 204 210 1 201 195 204 261 3 198 195 204 207 3 198 195 204 210 1 198 195 204 261 3 195 204 261 264 3 192 195 204 207 1 183 192 195 198 4 183 192 195 201 4 363 357 351 366 1 363 357 -351 366 2 360 357 351 366 1 360 357 -351 366 2 354 351 357 360 3 354 351 357 363 3 354 351 366 369 4 339 333 330 342 5 336 333 330 342 5 327 324 330 333 13 327 324 330 342 13 324 330 333 336 5 324 330 333 339 5 321 318 315 345 14 321 318 324 327 15 321 318 324 330 15 315 309 357 360 3 315 309 357 363 3 315 318 324 327 15 312 309 315 318 10 312 309 315 345 10 312 309 357 351 3 312 309 357 360 3 312 309 357 363 3 309 315 318 321 14 309 357 351 354 3 306 300 351 354 1 306 300 -351 354 2 306 309 357 360 1 306 309 -357 360 2 306 309 357 363 1 306 309 -357 363 2 303 300 306 309 4 303 300 351 354 3 303 300 351 357 3 303 300 351 366 1 303 300 -351 366 2 300 306 309 312 4 300 351 357 360 11 300 351 357 363 11 297 291 300 303 3 297 291 300 306 1 297 291 300 351 3 294 291 300 303 3 294 291 300 306 1 294 291 300 351 3 291 300 351 354 3 288 291 300 303 1 279 288 291 294 4 279 288 291 297 4 462 456 450 465 1 462 456 -450 465 2 459 456 450 465 1 459 456 -450 465 2 453 450 456 459 3 453 450 456 462 3 453 450 465 468 4 441 435 432 444 5 438 435 432 444 5 429 426 432 435 6 429 426 432 444 6 426 432 435 438 5 426 432 435 441 5 423 420 426 429 7 417 420 426 429 7 411 408 405 447 8 411 408 414 417 9 405 399 456 459 3 405 399 456 462 3 402 399 405 408 10 402 399 405 447 10 402 399 456 450 3 402 399 456 459 3 402 399 456 462 3 399 405 408 411 8 399 456 450 453 3 396 390 450 453 1 396 390 -450 453 2 396 399 456 459 1 396 399 -456 459 2 396 399 456 462 1 396 399 -456 462 2 393 390 396 399 4 393 390 450 453 3 393 390 450 456 3 393 390 450 465 1 393 390 -450 465 2 390 396 399 402 4 390 450 456 459 11 390 450 456 462 11 387 381 390 393 3 387 381 390 396 1 387 381 390 450 3 384 381 390 393 3 384 381 390 396 1 384 381 390 450 3 381 390 450 453 3 378 381 390 393 1 369 378 381 384 4 369 378 381 387 4 558 552 546 561 1 558 552 -546 561 2 555 552 546 561 1 555 552 -546 561 2 549 546 552 555 3 549 546 552 558 3 549 546 561 564 4 537 534 540 543 16 528 522 519 531 5 525 522 519 531 5 519 531 534 537 16 516 519 522 525 5 516 519 522 528 5 510 507 504 543 8 510 507 513 516 9 504 498 552 555 3 504 498 552 558 3 501 498 504 507 10 501 498 504 543 10 501 498 552 546 3 501 498 552 555 3 501 498 552 558 3 498 504 507 510 8 498 552 546 549 3 495 489 546 549 1 495 489 -546 549 2 495 498 552 555 1 495 498 -552 555 2 495 498 552 558 1 495 498 -552 558 2 492 489 495 498 4 492 489 546 549 3 492 489 546 552 3 492 489 546 561 1 492 489 -546 561 2 489 495 498 501 4 489 546 552 555 11 489 546 552 558 11 486 480 489 492 3 486 480 489 495 1 486 480 489 546 3 483 480 489 492 3 483 480 489 495 1 483 480 489 546 3 480 489 546 549 3 477 480 489 492 1 468 477 480 483 4 468 477 480 486 4 654 648 642 657 1 654 648 -642 657 2 651 648 642 657 1 651 648 -642 657 2 645 642 648 651 3 645 642 648 654 3 645 642 657 660 4 633 630 636 639 16 624 618 615 627 5 621 618 615 627 5 615 627 630 633 16 612 615 618 621 5 612 615 618 624 5 606 603 600 639 8 606 603 609 612 9 600 594 648 651 3 600 594 648 654 3 597 594 600 603 10 597 594 600 639 10 597 594 648 642 3 597 594 648 651 3 597 594 648 654 3 594 600 603 606 8 594 648 642 645 3 591 585 642 645 1 591 585 -642 645 2 591 594 648 651 1 591 594 -648 651 2 591 594 648 654 1 591 594 -648 654 2 588 585 591 594 4 588 585 642 645 3 588 585 642 648 3 588 585 642 657 1 588 585 -642 657 2 585 591 594 597 4 585 642 648 651 11 585 642 648 654 11 582 576 585 588 3 582 576 585 591 1 582 576 585 642 3 579 576 585 588 3 579 576 585 591 1 579 576 585 642 3 576 585 642 645 3 573 576 585 588 1 564 573 576 579 4 564 573 576 582 4 744 738 732 747 1 744 738 -732 747 2 741 738 732 747 1 741 738 -732 747 2 735 732 738 741 3 735 732 738 744 3 735 732 747 750 4 720 714 711 723 5 717 714 711 723 5 708 705 711 714 13 708 705 711 723 13 705 711 714 717 5 705 711 714 720 5 702 699 696 726 14 702 699 705 708 15 702 699 705 711 15 696 690 738 741 3 696 690 738 744 3 696 699 705 708 15 693 690 696 699 10 693 690 696 726 10 693 690 738 732 3 693 690 738 741 3 693 690 738 744 3 690 696 699 702 14 690 738 732 735 3 687 681 732 735 1 687 681 -732 735 2 687 690 738 741 1 687 690 -738 741 2 687 690 738 744 1 687 690 -738 744 2 684 681 687 690 4 684 681 732 735 3 684 681 732 738 3 684 681 732 747 1 684 681 -732 747 2 681 687 690 693 4 681 732 738 741 11 681 732 738 744 11 678 672 681 684 3 678 672 681 687 1 678 672 681 732 3 675 672 681 684 3 675 672 681 687 1 675 672 681 732 3 672 681 732 735 3 669 672 681 684 1 660 669 672 675 4 660 669 672 678 4 843 837 831 846 1 843 837 -831 846 2 840 837 831 846 1 840 837 -831 846 2 834 831 837 840 3 834 831 837 843 3 834 831 846 849 4 822 816 813 825 5 819 816 813 825 5 810 807 813 816 6 810 807 813 825 6 807 813 816 819 5 807 813 816 822 5 804 801 807 810 7 798 801 807 810 7 792 789 786 828 8 792 789 795 798 9 786 780 837 840 3 786 780 837 843 3 783 780 786 789 10 783 780 786 828 10 783 780 837 831 3 783 780 837 840 3 783 780 837 843 3 780 786 789 792 8 780 837 831 834 3 777 771 831 834 1 777 771 -831 834 2 777 780 837 840 1 777 780 -837 840 2 777 780 837 843 1 777 780 -837 843 2 774 771 777 780 4 774 771 831 834 3 774 771 831 837 3 774 771 831 846 1 774 771 -831 846 2 771 777 780 783 4 771 831 837 840 11 771 831 837 843 11 768 762 771 774 3 768 762 771 777 1 768 762 771 831 3 765 762 771 774 3 765 762 771 777 1 765 762 771 831 3 762 771 831 834 3 759 762 771 774 1 750 759 762 765 4 750 759 762 768 4 939 933 927 942 1 939 933 -927 942 2 936 933 927 942 1 936 933 -927 942 2 930 927 933 936 3 930 927 933 939 3 930 927 942 945 4 918 915 921 924 16 909 903 900 912 5 906 903 900 912 5 900 912 915 918 16 897 900 903 906 5 897 900 903 909 5 891 888 885 924 8 891 888 894 897 9 885 879 933 936 3 885 879 933 939 3 882 879 885 888 10 882 879 885 924 10 882 879 933 927 3 882 879 933 936 3 882 879 933 939 3 879 885 888 891 8 879 933 927 930 3 876 870 927 930 1 876 870 -927 930 2 876 879 933 936 1 876 879 -933 936 2 876 879 933 939 1 876 879 -933 939 2 873 870 876 879 4 873 870 927 930 3 873 870 927 933 3 873 870 927 942 1 873 870 -927 942 2 870 876 879 882 4 870 927 933 936 11 870 927 933 939 11 867 861 870 873 3 867 861 870 876 1 867 861 870 927 3 864 861 870 873 3 864 861 870 876 1 864 861 870 927 3 861 870 927 930 3 858 861 870 873 1 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1138 1120 1121 1122 1123 1124 1130 1131 1132 1133 1134 1135 1136 1137 1138 1121 1122 1131 1133 1135 1136 1137 1122 1123 1124 1125 1126 1130 1131 1132 1133 1135 1136 1137 1123 1124 1125 1126 1127 1130 1131 1132 1135 1124 1125 1126 1131 1125 1126 1127 1128 1129 1130 1131 1126 1127 1130 1127 1128 1129 1130 1131 1132 1128 1129 1130 1131 1129 1130 1130 1131 1132 1132 1135 0 1134 1135 1136 1137 1138 1139 1135 1136 1137 1138 1139 1136 1137 1138 1139 1137 1138 1138 1139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBOND_BCOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBCUT %FORMAT(5E16.8) 0.00000000E+00 %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HO OH CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB CA N2 H H NC CQ H5 NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OH HO HO OH CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM CT HC HC HC C O NA H C O CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM CT HC HC HC C O NA H 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HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB CT H1 CT HC HC OS P O2 O2 OS CI H1 H1 CT H1 OS CT H2 N* CM H4 CM HA CA N2 H H NC C O CT H1 CT HC HC OH HO K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- K+ Cl- %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B B E E S S E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M 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