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1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 3.09700000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 %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 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 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 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 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 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 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 %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 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 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 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 9 4 7 3 6 4 2 1 2 2 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 7 3 6 7 7 4 7 3 5 4 2 1 1 1 9 5 4 2 1 5 7 3 2 7 10 5 4 12 6 11 14 7 12 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 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 106 2 3 5 8 12 17 23 30 38 47 57 68 80 93 107 4 5 6 9 13 18 24 31 39 48 58 69 81 94 108 7 8 9 10 14 19 25 32 40 49 59 70 82 95 109 11 12 13 14 15 20 26 33 41 50 60 71 83 96 110 16 17 18 19 20 21 27 34 42 51 61 72 84 97 111 22 23 24 25 26 27 28 35 43 52 62 73 85 98 112 29 30 31 32 33 34 35 36 44 53 63 74 86 99 113 37 38 39 40 41 42 43 44 45 54 64 75 87 100 114 46 47 48 49 50 51 52 53 54 55 65 76 88 101 115 56 57 58 59 60 61 62 63 64 65 66 77 89 102 116 67 68 69 70 71 72 73 74 75 76 77 78 90 103 117 79 80 81 82 83 84 85 86 87 88 89 90 91 104 118 92 93 94 95 96 97 98 99 100 101 102 103 104 105 119 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 %FLAG RESIDUE_LABEL %FORMAT(20a4) DG5 DC DG DC DG DC DG DC DG DC3 DG5 DC DG DC DG DC DG DC DG DC3 %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 32 62 95 125 158 188 221 251 284 315 346 376 409 439 472 502 535 565 598 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.30000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 4.61000000E+02 4.34000000E+02 4.81000000E+02 4.83000000E+02 4.34000000E+02 4.27000000E+02 5.70000000E+02 4.18000000E+02 4.47000000E+02 5.20000000E+02 4.14000000E+02 3.67000000E+02 5.29000000E+02 4.40000000E+02 4.36000000E+02 3.40000000E+02 3.37000000E+02 3.10000000E+02 3.20000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.20000000E+02 5.53000000E+02 4.57000000E+02 3.67000000E+02 4.27000000E+02 3.67000000E+02 5.49000000E+02 4.48000000E+02 4.24000000E+02 3.20000000E+02 5.25000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.61000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 1.35400000E+00 1.01000000E+00 1.34000000E+00 1.33900000E+00 1.01000000E+00 1.38100000E+00 1.22900000E+00 1.38800000E+00 1.41900000E+00 1.37000000E+00 1.39100000E+00 1.08000000E+00 1.30400000E+00 1.37100000E+00 1.37400000E+00 1.09000000E+00 1.47500000E+00 1.52600000E+00 1.41000000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.41000000E+00 9.60000000E-01 1.35800000E+00 1.08000000E+00 1.43300000E+00 1.08000000E+00 1.35000000E+00 1.36500000E+00 1.38300000E+00 1.41000000E+00 1.48000000E+00 1.41000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+02 4.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 1.00000000E+02 3.50000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.00000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 8.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 1.40000000E+02 1.00000000E+02 5.00000000E+01 5.00000000E+01 5.50000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88897066E+00 1.79070858E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10312265E+00 2.09439600E+00 2.08217869E+00 2.09439600E+00 1.95826026E+00 2.05948940E+00 2.02458280E+00 2.15199189E+00 2.10486798E+00 2.08043336E+00 2.03854544E+00 2.18515316E+00 2.24798504E+00 1.94255229E+00 2.22878641E+00 2.26892900E+00 1.92684432E+00 2.14762857E+00 1.83957782E+00 1.81165254E+00 1.91113635E+00 2.14762857E+00 1.98793087E+00 1.85354046E+00 2.20260646E+00 1.91113635E+00 1.91113635E+00 2.24798504E+00 2.19562514E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 2.13802925E+00 2.10312265E+00 2.15199189E+00 2.09614133E+00 2.12057595E+00 2.08916001E+00 2.12232128E+00 2.08916001E+00 2.04203610E+00 2.07868803E+00 2.11533996E+00 2.06996138E+00 2.11010397E+00 2.11533996E+00 2.05250808E+00 1.91113635E+00 1.91113635E+00 2.09265067E+00 2.10312265E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.85181000E-01 1.25653100E+00 3.54858000E-01 2.50000000E-01 0.00000000E+00 1.77488000E+00 6.46810000E-01 1.52590000E-01 1.55555556E-01 3.83333333E-01 2.94070000E-01 9.28870000E-01 9.74250000E-01 0.00000000E+00 2.40000000E+00 4.80000000E+00 1.50000000E+00 3.00000000E+00 1.35000000E+00 5.45000000E+00 4.15000000E+00 1.70000000E+00 1.00000000E+01 1.65000000E+00 2.55000000E+00 1.00000000E-01 3.83000000E-01 1.17500000E+00 1.44000000E-01 1.18653000E+00 1.82910000E+00 6.65630000E-01 6.50000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.17804000E+00 9.21020000E-02 9.62830000E-01 1.66666667E-01 4.00000000E+00 1.85000000E+00 6.65000000E+00 1.45000000E+00 6.87530000E-01 2.14047000E+00 1.20618000E+00 2.59980000E-01 2.50000000E-01 5.27950000E-01 9.12740000E-02 5.35535000E-01 7.97600000E-02 1.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+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 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 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 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 5.54929070E-01 6.14285649E+00 6.23514744E+00 0.00000000E+00 0.00000000E+00 3.59396957E+00 2.44056824E+00 2.83610365E+00 0.00000000E+00 0.00000000E+00 6.25323814E+00 3.06008709E-02 6.12404881E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.66639693E-01 6.12408721E+00 3.06161425E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.33317067E+00 5.15976777E+00 6.07541257E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 1.94285772E+00 6.28807841E+00 2.97823460E+00 1.64388095E+00 0.00000000E+00 4.11516700E-01 3.90339511E+00 3.16964180E+00 3.75561907E+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 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 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 %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 %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 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 81 84 2 81 87 2 75 78 3 60 63 7 60 66 7 51 54 10 33 36 17 24 27 21 15 18 25 6 9 26 6 12 26 0 3 29 171 174 2 171 177 2 165 168 3 147 150 7 147 153 7 138 141 31 132 135 33 123 126 21 114 117 25 105 108 26 105 111 26 270 273 2 270 276 2 264 267 3 249 252 7 249 255 7 240 243 10 222 225 17 213 216 21 204 207 25 195 198 26 195 201 26 360 363 2 360 366 2 354 357 3 336 339 7 336 342 7 327 330 31 321 324 33 312 315 21 303 306 25 294 297 26 294 300 26 459 462 2 459 465 2 453 456 3 438 441 7 438 444 7 429 432 10 411 414 17 402 405 21 393 396 25 384 387 26 384 390 26 549 552 2 549 555 2 543 546 3 525 528 7 525 531 7 516 519 31 510 513 33 501 504 21 492 495 25 483 486 26 483 489 26 648 651 2 648 654 2 642 645 3 627 630 7 627 633 7 618 621 10 600 603 17 591 594 21 582 585 25 573 576 26 573 579 26 738 741 2 738 744 2 732 735 3 714 717 7 714 720 7 705 708 31 699 702 33 690 693 21 681 684 25 672 675 26 672 678 26 837 840 2 837 843 2 831 834 3 816 819 7 816 822 7 807 810 10 789 792 17 780 783 21 771 774 25 762 765 26 762 768 26 936 939 29 927 930 2 927 933 2 921 924 3 903 906 7 903 909 7 894 897 31 888 891 33 879 882 21 870 873 25 861 864 26 861 867 26 1023 1026 2 1023 1029 2 1017 1020 3 1002 1005 7 1002 1008 7 993 996 10 975 978 17 966 969 21 957 960 25 948 951 26 948 954 26 942 945 29 1113 1116 2 1113 1119 2 1107 1110 3 1089 1092 7 1089 1095 7 1080 1083 31 1074 1077 33 1065 1068 21 1056 1059 25 1047 1050 26 1047 1053 26 1212 1215 2 1212 1218 2 1206 1209 3 1191 1194 7 1191 1197 7 1182 1185 10 1164 1167 17 1155 1158 21 1146 1149 25 1137 1140 26 1137 1143 26 1302 1305 2 1302 1308 2 1296 1299 3 1278 1281 7 1278 1284 7 1269 1272 31 1263 1266 33 1254 1257 21 1245 1248 25 1236 1239 26 1236 1242 26 1401 1404 2 1401 1407 2 1395 1398 3 1380 1383 7 1380 1386 7 1371 1374 10 1353 1356 17 1344 1347 21 1335 1338 25 1326 1329 26 1326 1332 26 1491 1494 2 1491 1497 2 1485 1488 3 1467 1470 7 1467 1473 7 1458 1461 31 1452 1455 33 1443 1446 21 1434 1437 25 1425 1428 26 1425 1431 26 1590 1593 2 1590 1596 2 1584 1587 3 1569 1572 7 1569 1575 7 1560 1563 10 1542 1545 17 1533 1536 21 1524 1527 25 1515 1518 26 1515 1521 26 1680 1683 2 1680 1686 2 1674 1677 3 1656 1659 7 1656 1662 7 1647 1650 31 1641 1644 33 1632 1635 21 1623 1626 25 1614 1617 26 1614 1620 26 1779 1782 2 1779 1785 2 1773 1776 3 1758 1761 7 1758 1764 7 1749 1752 10 1731 1734 17 1722 1725 21 1713 1716 25 1704 1707 26 1704 1710 26 1878 1881 29 1869 1872 2 1869 1875 2 1863 1866 3 1845 1848 7 1845 1851 7 1836 1839 31 1830 1833 33 1821 1824 21 1812 1815 25 1803 1806 26 1803 1809 26 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 1 75 81 4 75 90 5 69 72 6 57 60 8 57 69 9 51 57 11 45 48 12 45 51 13 42 45 14 42 72 15 39 42 16 33 39 18 30 33 19 30 72 20 24 30 22 24 81 23 21 24 24 15 21 24 15 75 4 6 15 27 3 6 28 180 183 1 165 171 4 165 180 5 159 162 12 156 159 30 144 147 8 144 156 9 138 144 32 132 138 34 129 132 35 129 159 36 123 129 22 123 171 23 120 123 24 114 120 24 114 165 4 105 114 27 102 105 37 93 96 38 93 99 38 93 102 1 279 282 1 264 270 4 264 279 5 258 261 6 246 249 8 246 258 9 240 246 11 234 237 12 234 240 13 231 234 14 231 261 15 228 231 16 222 228 18 219 222 19 219 261 20 213 219 22 213 270 23 210 213 24 204 210 24 204 264 4 195 204 27 192 195 37 183 186 38 183 189 38 183 192 1 369 372 1 354 360 4 354 369 5 348 351 12 345 348 30 333 336 8 333 345 9 327 333 32 321 327 34 318 321 35 318 348 36 312 318 22 312 360 23 309 312 24 303 309 24 303 354 4 294 303 27 291 294 37 282 285 38 282 288 38 282 291 1 468 471 1 453 459 4 453 468 5 447 450 6 435 438 8 435 447 9 429 435 11 423 426 12 423 429 13 420 423 14 420 450 15 417 420 16 411 417 18 408 411 19 408 450 20 402 408 22 402 459 23 399 402 24 393 399 24 393 453 4 384 393 27 381 384 37 372 375 38 372 378 38 372 381 1 558 561 1 543 549 4 543 558 5 537 540 12 534 537 30 522 525 8 522 534 9 516 522 32 510 516 34 507 510 35 507 537 36 501 507 22 501 549 23 498 501 24 492 498 24 492 543 4 483 492 27 480 483 37 471 474 38 471 477 38 471 480 1 657 660 1 642 648 4 642 657 5 636 639 6 624 627 8 624 636 9 618 624 11 612 615 12 612 618 13 609 612 14 609 639 15 606 609 16 600 606 18 597 600 19 597 639 20 591 597 22 591 648 23 588 591 24 582 588 24 582 642 4 573 582 27 570 573 37 561 564 38 561 567 38 561 570 1 747 750 1 732 738 4 732 747 5 726 729 12 723 726 30 711 714 8 711 723 9 705 711 32 699 705 34 696 699 35 696 726 36 690 696 22 690 738 23 687 690 24 681 687 24 681 732 4 672 681 27 669 672 37 660 663 38 660 666 38 660 669 1 846 849 1 831 837 4 831 846 5 825 828 6 813 816 8 813 825 9 807 813 11 801 804 12 801 807 13 798 801 14 798 828 15 795 798 16 789 795 18 786 789 19 786 828 20 780 786 22 780 837 23 777 780 24 771 777 24 771 831 4 762 771 27 759 762 37 750 753 38 750 756 38 750 759 1 921 927 4 921 936 39 915 918 12 912 915 30 900 903 8 900 912 9 894 900 32 888 894 34 885 888 35 885 915 36 879 885 22 879 927 23 876 879 24 870 876 24 870 921 4 861 870 27 858 861 37 849 852 38 849 855 38 849 858 1 1032 1035 1 1017 1023 4 1017 1032 5 1011 1014 6 999 1002 8 999 1011 9 993 999 11 987 990 12 987 993 13 984 987 14 984 1014 15 981 984 16 975 981 18 972 975 19 972 1014 20 966 972 22 966 1023 23 963 966 24 957 963 24 957 1017 4 948 957 27 945 948 28 1122 1125 1 1107 1113 4 1107 1122 5 1101 1104 12 1098 1101 30 1086 1089 8 1086 1098 9 1080 1086 32 1074 1080 34 1071 1074 35 1071 1101 36 1065 1071 22 1065 1113 23 1062 1065 24 1056 1062 24 1056 1107 4 1047 1056 27 1044 1047 37 1035 1038 38 1035 1041 38 1035 1044 1 1221 1224 1 1206 1212 4 1206 1221 5 1200 1203 6 1188 1191 8 1188 1200 9 1182 1188 11 1176 1179 12 1176 1182 13 1173 1176 14 1173 1203 15 1170 1173 16 1164 1170 18 1161 1164 19 1161 1203 20 1155 1161 22 1155 1212 23 1152 1155 24 1146 1152 24 1146 1206 4 1137 1146 27 1134 1137 37 1125 1128 38 1125 1131 38 1125 1134 1 1311 1314 1 1296 1302 4 1296 1311 5 1290 1293 12 1287 1290 30 1275 1278 8 1275 1287 9 1269 1275 32 1263 1269 34 1260 1263 35 1260 1290 36 1254 1260 22 1254 1302 23 1251 1254 24 1245 1251 24 1245 1296 4 1236 1245 27 1233 1236 37 1224 1227 38 1224 1230 38 1224 1233 1 1410 1413 1 1395 1401 4 1395 1410 5 1389 1392 6 1377 1380 8 1377 1389 9 1371 1377 11 1365 1368 12 1365 1371 13 1362 1365 14 1362 1392 15 1359 1362 16 1353 1359 18 1350 1353 19 1350 1392 20 1344 1350 22 1344 1401 23 1341 1344 24 1335 1341 24 1335 1395 4 1326 1335 27 1323 1326 37 1314 1317 38 1314 1320 38 1314 1323 1 1500 1503 1 1485 1491 4 1485 1500 5 1479 1482 12 1476 1479 30 1464 1467 8 1464 1476 9 1458 1464 32 1452 1458 34 1449 1452 35 1449 1479 36 1443 1449 22 1443 1491 23 1440 1443 24 1434 1440 24 1434 1485 4 1425 1434 27 1422 1425 37 1413 1416 38 1413 1419 38 1413 1422 1 1599 1602 1 1584 1590 4 1584 1599 5 1578 1581 6 1566 1569 8 1566 1578 9 1560 1566 11 1554 1557 12 1554 1560 13 1551 1554 14 1551 1581 15 1548 1551 16 1542 1548 18 1539 1542 19 1539 1581 20 1533 1539 22 1533 1590 23 1530 1533 24 1524 1530 24 1524 1584 4 1515 1524 27 1512 1515 37 1503 1506 38 1503 1509 38 1503 1512 1 1689 1692 1 1674 1680 4 1674 1689 5 1668 1671 12 1665 1668 30 1653 1656 8 1653 1665 9 1647 1653 32 1641 1647 34 1638 1641 35 1638 1668 36 1632 1638 22 1632 1680 23 1629 1632 24 1623 1629 24 1623 1674 4 1614 1623 27 1611 1614 37 1602 1605 38 1602 1608 38 1602 1611 1 1788 1791 1 1773 1779 4 1773 1788 5 1767 1770 6 1755 1758 8 1755 1767 9 1749 1755 11 1743 1746 12 1743 1749 13 1740 1743 14 1740 1770 15 1737 1740 16 1731 1737 18 1728 1731 19 1728 1770 20 1722 1728 22 1722 1779 23 1719 1722 24 1713 1719 24 1713 1773 4 1704 1713 27 1701 1704 37 1692 1695 38 1692 1698 38 1692 1701 1 1863 1869 4 1863 1878 39 1857 1860 12 1854 1857 30 1842 1845 8 1842 1854 9 1836 1842 32 1830 1836 34 1827 1830 35 1827 1857 36 1821 1827 22 1821 1869 23 1818 1821 24 1812 1818 24 1812 1863 4 1803 1812 27 1800 1803 37 1791 1794 38 1791 1797 38 1791 1800 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 84 81 87 3 78 75 81 5 78 75 90 6 75 81 84 7 75 81 87 7 63 60 66 9 57 60 63 11 57 60 66 11 54 51 57 13 45 51 54 18 36 33 39 25 30 33 36 29 27 24 30 33 27 24 81 34 24 81 84 38 24 81 87 38 21 24 27 40 18 15 21 43 18 15 75 44 15 75 78 5 12 6 15 47 9 6 12 48 9 6 15 47 6 15 18 49 3 6 9 52 3 6 12 52 0 3 6 54 174 171 177 3 168 165 171 5 168 165 180 6 165 171 174 7 165 171 177 7 150 147 153 9 144 147 150 11 144 147 153 11 141 138 144 57 135 132 138 60 132 138 141 62 129 132 135 64 126 123 129 33 126 123 171 34 123 171 174 38 123 171 177 38 120 123 126 40 117 114 120 43 117 114 165 44 114 165 168 5 111 105 114 47 108 105 111 48 108 105 114 47 105 114 117 49 102 105 108 70 102 105 111 70 273 270 276 3 267 264 270 5 267 264 279 6 264 270 273 7 264 270 276 7 252 249 255 9 246 249 252 11 246 249 255 11 243 240 246 13 234 240 243 18 225 222 228 25 219 222 225 29 216 213 219 33 216 213 270 34 213 270 273 38 213 270 276 38 210 213 216 40 207 204 210 43 207 204 264 44 204 264 267 5 201 195 204 47 198 195 201 48 198 195 204 47 195 204 207 49 192 195 198 70 192 195 201 70 363 360 366 3 357 354 360 5 357 354 369 6 354 360 363 7 354 360 366 7 339 336 342 9 333 336 339 11 333 336 342 11 330 327 333 57 324 321 327 60 321 327 330 62 318 321 324 64 315 312 318 33 315 312 360 34 312 360 363 38 312 360 366 38 309 312 315 40 306 303 309 43 306 303 354 44 303 354 357 5 300 294 303 47 297 294 300 48 297 294 303 47 294 303 306 49 291 294 297 70 291 294 300 70 462 459 465 3 456 453 459 5 456 453 468 6 453 459 462 7 453 459 465 7 441 438 444 9 435 438 441 11 435 438 444 11 432 429 435 13 423 429 432 18 414 411 417 25 408 411 414 29 405 402 408 33 405 402 459 34 402 459 462 38 402 459 465 38 399 402 405 40 396 393 399 43 396 393 453 44 393 453 456 5 390 384 393 47 387 384 390 48 387 384 393 47 384 393 396 49 381 384 387 70 381 384 390 70 552 549 555 3 546 543 549 5 546 543 558 6 543 549 552 7 543 549 555 7 528 525 531 9 522 525 528 11 522 525 531 11 519 516 522 57 513 510 516 60 510 516 519 62 507 510 513 64 504 501 507 33 504 501 549 34 501 549 552 38 501 549 555 38 498 501 504 40 495 492 498 43 495 492 543 44 492 543 546 5 489 483 492 47 486 483 489 48 486 483 492 47 483 492 495 49 480 483 486 70 480 483 489 70 651 648 654 3 645 642 648 5 645 642 657 6 642 648 651 7 642 648 654 7 630 627 633 9 624 627 630 11 624 627 633 11 621 618 624 13 612 618 621 18 603 600 606 25 597 600 603 29 594 591 597 33 594 591 648 34 591 648 651 38 591 648 654 38 588 591 594 40 585 582 588 43 585 582 642 44 582 642 645 5 579 573 582 47 576 573 579 48 576 573 582 47 573 582 585 49 570 573 576 70 570 573 579 70 741 738 744 3 735 732 738 5 735 732 747 6 732 738 741 7 732 738 744 7 717 714 720 9 711 714 717 11 711 714 720 11 708 705 711 57 702 699 705 60 699 705 708 62 696 699 702 64 693 690 696 33 693 690 738 34 690 738 741 38 690 738 744 38 687 690 693 40 684 681 687 43 684 681 732 44 681 732 735 5 678 672 681 47 675 672 678 48 675 672 681 47 672 681 684 49 669 672 675 70 669 672 678 70 840 837 843 3 834 831 837 5 834 831 846 6 831 837 840 7 831 837 843 7 819 816 822 9 813 816 819 11 813 816 822 11 810 807 813 13 801 807 810 18 792 789 795 25 786 789 792 29 783 780 786 33 783 780 837 34 780 837 840 38 780 837 843 38 777 780 783 40 774 771 777 43 774 771 831 44 771 831 834 5 768 762 771 47 765 762 768 48 765 762 771 47 762 771 774 49 759 762 765 70 759 762 768 70 930 927 933 3 924 921 927 5 924 921 936 75 921 927 930 7 921 927 933 7 921 936 939 76 906 903 909 9 900 903 906 11 900 903 909 11 897 894 900 57 891 888 894 60 888 894 897 62 885 888 891 64 882 879 885 33 882 879 927 34 879 927 930 38 879 927 933 38 876 879 882 40 873 870 876 43 873 870 921 44 870 921 924 5 867 861 870 47 864 861 867 48 864 861 870 47 861 870 873 49 858 861 864 70 858 861 867 70 1026 1023 1029 3 1020 1017 1023 5 1020 1017 1032 6 1017 1023 1026 7 1017 1023 1029 7 1005 1002 1008 9 999 1002 1005 11 999 1002 1008 11 996 993 999 13 987 993 996 18 978 975 981 25 972 975 978 29 969 966 972 33 969 966 1023 34 966 1023 1026 38 966 1023 1029 38 963 966 969 40 960 957 963 43 960 957 1017 44 957 1017 1020 5 954 948 957 47 951 948 954 48 951 948 957 47 948 957 960 49 945 948 951 52 945 948 954 52 942 945 948 54 1116 1113 1119 3 1110 1107 1113 5 1110 1107 1122 6 1107 1113 1116 7 1107 1113 1119 7 1092 1089 1095 9 1086 1089 1092 11 1086 1089 1095 11 1083 1080 1086 57 1077 1074 1080 60 1074 1080 1083 62 1071 1074 1077 64 1068 1065 1071 33 1068 1065 1113 34 1065 1113 1116 38 1065 1113 1119 38 1062 1065 1068 40 1059 1056 1062 43 1059 1056 1107 44 1056 1107 1110 5 1053 1047 1056 47 1050 1047 1053 48 1050 1047 1056 47 1047 1056 1059 49 1044 1047 1050 70 1044 1047 1053 70 1215 1212 1218 3 1209 1206 1212 5 1209 1206 1221 6 1206 1212 1215 7 1206 1212 1218 7 1194 1191 1197 9 1188 1191 1194 11 1188 1191 1197 11 1185 1182 1188 13 1176 1182 1185 18 1167 1164 1170 25 1161 1164 1167 29 1158 1155 1161 33 1158 1155 1212 34 1155 1212 1215 38 1155 1212 1218 38 1152 1155 1158 40 1149 1146 1152 43 1149 1146 1206 44 1146 1206 1209 5 1143 1137 1146 47 1140 1137 1143 48 1140 1137 1146 47 1137 1146 1149 49 1134 1137 1140 70 1134 1137 1143 70 1305 1302 1308 3 1299 1296 1302 5 1299 1296 1311 6 1296 1302 1305 7 1296 1302 1308 7 1281 1278 1284 9 1275 1278 1281 11 1275 1278 1284 11 1272 1269 1275 57 1266 1263 1269 60 1263 1269 1272 62 1260 1263 1266 64 1257 1254 1260 33 1257 1254 1302 34 1254 1302 1305 38 1254 1302 1308 38 1251 1254 1257 40 1248 1245 1251 43 1248 1245 1296 44 1245 1296 1299 5 1242 1236 1245 47 1239 1236 1242 48 1239 1236 1245 47 1236 1245 1248 49 1233 1236 1239 70 1233 1236 1242 70 1404 1401 1407 3 1398 1395 1401 5 1398 1395 1410 6 1395 1401 1404 7 1395 1401 1407 7 1383 1380 1386 9 1377 1380 1383 11 1377 1380 1386 11 1374 1371 1377 13 1365 1371 1374 18 1356 1353 1359 25 1350 1353 1356 29 1347 1344 1350 33 1347 1344 1401 34 1344 1401 1404 38 1344 1401 1407 38 1341 1344 1347 40 1338 1335 1341 43 1338 1335 1395 44 1335 1395 1398 5 1332 1326 1335 47 1329 1326 1332 48 1329 1326 1335 47 1326 1335 1338 49 1323 1326 1329 70 1323 1326 1332 70 1494 1491 1497 3 1488 1485 1491 5 1488 1485 1500 6 1485 1491 1494 7 1485 1491 1497 7 1470 1467 1473 9 1464 1467 1470 11 1464 1467 1473 11 1461 1458 1464 57 1455 1452 1458 60 1452 1458 1461 62 1449 1452 1455 64 1446 1443 1449 33 1446 1443 1491 34 1443 1491 1494 38 1443 1491 1497 38 1440 1443 1446 40 1437 1434 1440 43 1437 1434 1485 44 1434 1485 1488 5 1431 1425 1434 47 1428 1425 1431 48 1428 1425 1434 47 1425 1434 1437 49 1422 1425 1428 70 1422 1425 1431 70 1593 1590 1596 3 1587 1584 1590 5 1587 1584 1599 6 1584 1590 1593 7 1584 1590 1596 7 1572 1569 1575 9 1566 1569 1572 11 1566 1569 1575 11 1563 1560 1566 13 1554 1560 1563 18 1545 1542 1548 25 1539 1542 1545 29 1536 1533 1539 33 1536 1533 1590 34 1533 1590 1593 38 1533 1590 1596 38 1530 1533 1536 40 1527 1524 1530 43 1527 1524 1584 44 1524 1584 1587 5 1521 1515 1524 47 1518 1515 1521 48 1518 1515 1524 47 1515 1524 1527 49 1512 1515 1518 70 1512 1515 1521 70 1683 1680 1686 3 1677 1674 1680 5 1677 1674 1689 6 1674 1680 1683 7 1674 1680 1686 7 1659 1656 1662 9 1653 1656 1659 11 1653 1656 1662 11 1650 1647 1653 57 1644 1641 1647 60 1641 1647 1650 62 1638 1641 1644 64 1635 1632 1638 33 1635 1632 1680 34 1632 1680 1683 38 1632 1680 1686 38 1629 1632 1635 40 1626 1623 1629 43 1626 1623 1674 44 1623 1674 1677 5 1620 1614 1623 47 1617 1614 1620 48 1617 1614 1623 47 1614 1623 1626 49 1611 1614 1617 70 1611 1614 1620 70 1782 1779 1785 3 1776 1773 1779 5 1776 1773 1788 6 1773 1779 1782 7 1773 1779 1785 7 1761 1758 1764 9 1755 1758 1761 11 1755 1758 1764 11 1752 1749 1755 13 1743 1749 1752 18 1734 1731 1737 25 1728 1731 1734 29 1725 1722 1728 33 1725 1722 1779 34 1722 1779 1782 38 1722 1779 1785 38 1719 1722 1725 40 1716 1713 1719 43 1716 1713 1773 44 1713 1773 1776 5 1710 1704 1713 47 1707 1704 1710 48 1707 1704 1713 47 1704 1713 1716 49 1701 1704 1707 70 1701 1704 1710 70 1872 1869 1875 3 1866 1863 1869 5 1866 1863 1878 75 1863 1869 1872 7 1863 1869 1875 7 1863 1878 1881 76 1848 1845 1851 9 1842 1845 1848 11 1842 1845 1851 11 1839 1836 1842 57 1833 1830 1836 60 1830 1836 1839 62 1827 1830 1833 64 1824 1821 1827 33 1824 1821 1869 34 1821 1869 1872 38 1821 1869 1875 38 1818 1821 1824 40 1815 1812 1818 43 1815 1812 1863 44 1812 1863 1866 5 1809 1803 1812 47 1806 1803 1809 48 1806 1803 1812 47 1803 1812 1815 49 1800 1803 1806 70 1800 1803 1809 70 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 90 93 96 1 90 93 99 1 90 93 102 2 81 75 90 4 75 90 93 8 60 57 69 10 57 69 72 12 51 57 60 14 51 57 69 15 48 45 51 16 45 42 72 17 45 51 57 19 42 45 48 20 42 45 51 21 42 72 69 22 39 42 45 23 39 42 72 24 33 30 72 26 33 39 42 27 30 24 81 28 30 33 39 30 30 72 42 31 30 72 69 32 24 30 33 35 24 30 72 36 24 81 75 37 21 15 75 39 21 24 30 41 21 24 81 42 15 21 24 45 15 75 81 46 15 75 90 4 6 15 21 50 6 15 75 51 3 6 15 53 180 183 186 1 180 183 189 1 180 183 192 2 171 165 180 4 165 180 183 8 156 159 162 55 147 144 156 10 144 156 159 56 138 144 147 58 138 144 156 59 132 129 159 61 132 138 144 63 129 123 171 28 129 132 138 65 129 159 156 66 129 159 162 67 123 129 132 68 123 129 159 69 123 171 165 37 120 114 165 39 120 123 129 41 120 123 171 42 114 120 123 45 114 165 171 46 114 165 180 4 105 114 120 50 105 114 165 51 102 105 114 71 99 93 102 1 96 93 99 72 96 93 102 1 93 102 105 73 279 282 285 1 279 282 288 1 279 282 291 2 270 264 279 4 264 279 282 8 249 246 258 10 246 258 261 12 240 246 249 14 240 246 258 15 237 234 240 16 234 231 261 17 234 240 246 19 231 234 237 20 231 234 240 21 231 261 258 22 228 231 234 23 228 231 261 24 222 219 261 26 222 228 231 27 219 213 270 28 219 222 228 30 219 261 231 31 219 261 258 32 213 219 222 35 213 219 261 36 213 270 264 37 210 204 264 39 210 213 219 41 210 213 270 42 204 210 213 45 204 264 270 46 204 264 279 4 195 204 210 50 195 204 264 51 192 195 204 71 189 183 192 1 186 183 189 72 186 183 192 1 183 192 195 73 369 372 375 1 369 372 378 1 369 372 381 2 360 354 369 4 354 369 372 8 345 348 351 55 336 333 345 10 333 345 348 56 327 333 336 58 327 333 345 59 321 318 348 61 321 327 333 63 318 312 360 28 318 321 327 65 318 348 345 66 318 348 351 67 312 318 321 68 312 318 348 69 312 360 354 37 309 303 354 39 309 312 318 41 309 312 360 42 303 309 312 45 303 354 360 46 303 354 369 4 294 303 309 50 294 303 354 51 291 294 303 71 288 282 291 1 285 282 288 72 285 282 291 1 282 291 294 73 468 471 474 1 468 471 477 1 468 471 480 2 459 453 468 4 453 468 471 8 438 435 447 10 435 447 450 12 429 435 438 14 429 435 447 15 426 423 429 16 423 420 450 17 423 429 435 19 420 423 426 20 420 423 429 21 420 450 447 22 417 420 423 23 417 420 450 24 411 408 450 26 411 417 420 27 408 402 459 28 408 411 417 30 408 450 420 31 408 450 447 32 402 408 411 35 402 408 450 36 402 459 453 37 399 393 453 39 399 402 408 41 399 402 459 42 393 399 402 45 393 453 459 46 393 453 468 4 384 393 399 50 384 393 453 51 381 384 393 71 378 372 381 1 375 372 378 72 375 372 381 1 372 381 384 73 558 561 564 1 558 561 567 1 558 561 570 2 549 543 558 4 543 558 561 8 534 537 540 55 525 522 534 10 522 534 537 56 516 522 525 58 516 522 534 59 510 507 537 61 510 516 522 63 507 501 549 28 507 510 516 65 507 537 534 66 507 537 540 67 501 507 510 68 501 507 537 69 501 549 543 37 498 492 543 39 498 501 507 41 498 501 549 42 492 498 501 45 492 543 549 46 492 543 558 4 483 492 498 50 483 492 543 51 480 483 492 71 477 471 480 1 474 471 477 72 474 471 480 1 471 480 483 73 657 660 663 1 657 660 666 1 657 660 669 2 648 642 657 4 642 657 660 8 627 624 636 10 624 636 639 12 618 624 627 14 618 624 636 15 615 612 618 16 612 609 639 17 612 618 624 19 609 612 615 20 609 612 618 21 609 639 636 22 606 609 612 23 606 609 639 24 600 597 639 26 600 606 609 27 597 591 648 28 597 600 606 30 597 639 609 31 597 639 636 32 591 597 600 35 591 597 639 36 591 648 642 37 588 582 642 39 588 591 597 41 588 591 648 42 582 588 591 45 582 642 648 46 582 642 657 4 573 582 588 50 573 582 642 51 570 573 582 71 567 561 570 1 564 561 567 72 564 561 570 1 561 570 573 73 747 750 753 1 747 750 756 1 747 750 759 2 738 732 747 4 732 747 750 8 723 726 729 55 714 711 723 10 711 723 726 56 705 711 714 58 705 711 723 59 699 696 726 61 699 705 711 63 696 690 738 28 696 699 705 65 696 726 723 66 696 726 729 67 690 696 699 68 690 696 726 69 690 738 732 37 687 681 732 39 687 690 696 41 687 690 738 42 681 687 690 45 681 732 738 46 681 732 747 4 672 681 687 50 672 681 732 51 669 672 681 71 666 660 669 1 663 660 666 72 663 660 669 1 660 669 672 73 846 849 852 1 846 849 855 1 846 849 858 2 837 831 846 4 831 846 849 8 816 813 825 10 813 825 828 12 807 813 816 14 807 813 825 15 804 801 807 16 801 798 828 17 801 807 813 19 798 801 804 20 798 801 807 21 798 828 825 22 795 798 801 23 795 798 828 24 789 786 828 26 789 795 798 27 786 780 837 28 786 789 795 30 786 828 798 31 786 828 825 32 780 786 789 35 780 786 828 36 780 837 831 37 777 771 831 39 777 780 786 41 777 780 837 42 771 777 780 45 771 831 837 46 771 831 846 4 762 771 777 50 762 771 831 51 759 762 771 71 756 750 759 1 753 750 756 72 753 750 759 1 750 759 762 73 927 921 936 74 912 915 918 55 903 900 912 10 900 912 915 56 894 900 903 58 894 900 912 59 888 885 915 61 888 894 900 63 885 879 927 28 885 888 894 65 885 915 912 66 885 915 918 67 879 885 888 68 879 885 915 69 879 927 921 37 876 870 921 39 876 879 885 41 876 879 927 42 870 876 879 45 870 921 927 46 870 921 936 74 861 870 876 50 861 870 921 51 858 861 870 71 855 849 858 1 852 849 855 72 852 849 858 1 849 858 861 73 1032 1035 1038 1 1032 1035 1041 1 1032 1035 1044 2 1023 1017 1032 4 1017 1032 1035 8 1002 999 1011 10 999 1011 1014 12 993 999 1002 14 993 999 1011 15 990 987 993 16 987 984 1014 17 987 993 999 19 984 987 990 20 984 987 993 21 984 1014 1011 22 981 984 987 23 981 984 1014 24 975 972 1014 26 975 981 984 27 972 966 1023 28 972 975 981 30 972 1014 984 31 972 1014 1011 32 966 972 975 35 966 972 1014 36 966 1023 1017 37 963 957 1017 39 963 966 972 41 963 966 1023 42 957 963 966 45 957 1017 1023 46 957 1017 1032 4 948 957 963 50 948 957 1017 51 945 948 957 53 1122 1125 1128 1 1122 1125 1131 1 1122 1125 1134 2 1113 1107 1122 4 1107 1122 1125 8 1098 1101 1104 55 1089 1086 1098 10 1086 1098 1101 56 1080 1086 1089 58 1080 1086 1098 59 1074 1071 1101 61 1074 1080 1086 63 1071 1065 1113 28 1071 1074 1080 65 1071 1101 1098 66 1071 1101 1104 67 1065 1071 1074 68 1065 1071 1101 69 1065 1113 1107 37 1062 1056 1107 39 1062 1065 1071 41 1062 1065 1113 42 1056 1062 1065 45 1056 1107 1113 46 1056 1107 1122 4 1047 1056 1062 50 1047 1056 1107 51 1044 1047 1056 71 1041 1035 1044 1 1038 1035 1041 72 1038 1035 1044 1 1035 1044 1047 73 1221 1224 1227 1 1221 1224 1230 1 1221 1224 1233 2 1212 1206 1221 4 1206 1221 1224 8 1191 1188 1200 10 1188 1200 1203 12 1182 1188 1191 14 1182 1188 1200 15 1179 1176 1182 16 1176 1173 1203 17 1176 1182 1188 19 1173 1176 1179 20 1173 1176 1182 21 1173 1203 1200 22 1170 1173 1176 23 1170 1173 1203 24 1164 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582 586 590 591 592 594 595 596 579 580 581 582 590 591 594 580 581 591 581 582 583 584 590 591 582 583 584 585 586 590 591 583 584 585 586 587 590 591 584 585 586 591 585 586 587 588 589 590 591 586 587 590 587 588 589 590 591 588 589 590 591 589 590 590 591 594 593 594 595 596 597 598 599 600 601 594 595 596 597 598 595 596 597 598 596 597 597 598 599 600 601 602 599 600 601 602 603 604 605 600 601 602 601 602 602 603 604 605 606 607 622 603 604 605 606 607 608 622 623 624 627 604 605 606 607 622 605 606 607 622 606 607 608 609 610 622 623 624 625 626 627 628 607 608 622 623 624 627 608 609 610 611 620 622 623 624 625 626 627 609 610 611 612 613 619 620 621 622 623 624 625 626 627 610 611 620 622 624 625 626 611 612 613 614 615 619 620 621 622 624 625 626 612 613 614 615 616 619 620 621 624 613 614 615 620 614 615 616 617 618 619 620 615 616 619 616 617 618 619 620 621 617 618 619 620 618 619 619 620 621 621 624 0 623 624 625 626 627 628 624 625 626 627 628 625 626 627 628 626 627 627 628 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HO OH CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OH HO HO OH CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* CK H5 NB CB C O NA H CA N2 H H NC CB C7 H1 CT HC HC OS P O2 O2 OS CJ H1 H1 CT H1 OS CT H2 N* C1 H4 C1 HA CA N2 H H NC C O C7 H1 CT HC HC OH HO %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 E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M 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 E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M E E M M E E M E S 3 E B S E E B B E B E S B E E E B M E B E E M M E E M M E E M E S 3 E B S E S E B B E E S B E M E B E E M M %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 0 0 0 0 0 0 0 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