[ moleculetype ] ; Name nrexcl DDM 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB 1 oh 1 DDM O5 1 -0.67830 15.999400 2 ho 1 DDM H9 2 0.44704 1.008000 3 c3 1 DDM C5 3 0.14246 12.011000 4 h1 1 DDM H10 4 0.03865 1.008000 5 c3 1 DDM C4 5 0.35486 12.011000 6 oh 1 DDM O4 6 -0.72156 15.999400 7 ho 1 DDM H7 7 0.43289 1.008000 8 h1 1 DDM H8 8 0.10430 1.008000 9 c3 1 DDM C3 9 -0.04503 12.011000 10 oh 1 DDM O3 10 -0.69586 15.999400 11 ho 1 DDM H5 11 0.47282 1.008000 12 h1 1 DDM H6 12 0.07910 1.008000 13 c3 1 DDM C2 13 0.19904 12.011000 14 c3 1 DDM C1 14 0.37648 12.011000 15 oh 1 DDM O1 15 -0.71399 15.999400 16 ho 1 DDM H1 16 0.43482 1.008000 17 h1 1 DDM H2 17 0.00679 1.008000 18 h1 1 DDM H3 18 0.00679 1.008000 19 h1 1 DDM H4 19 0.09744 1.008000 20 os 1 DDM O2 20 -0.52417 15.999400 21 c3 1 DDM C6 21 0.29777 12.011000 22 h2 1 DDM H11 22 0.13527 1.008000 23 os 1 DDM O6 23 -0.52507 15.999400 24 c3 1 DDM C7 24 0.18585 12.011000 25 h1 1 DDM H16 25 0.07848 1.008000 26 c3 1 DDM C10 26 0.15519 12.011000 27 oh 1 DDM O9 27 -0.71615 15.999400 28 ho 1 DDM H17 28 0.46917 1.008000 29 h1 1 DDM H18 29 0.05947 1.008000 30 c3 1 DDM C11 30 0.23975 12.011000 31 oh 1 DDM O10 31 -0.69918 15.999400 32 ho 1 DDM H19 32 0.45934 1.008000 33 h1 1 DDM H20 33 0.07806 1.008000 34 c3 1 DDM C8 34 0.06075 12.011000 35 c3 1 DDM C9 35 0.41059 12.011000 36 oh 1 DDM O7 36 -0.71680 15.999400 37 ho 1 DDM H12 37 0.44951 1.008000 38 h1 1 DDM H13 38 -0.01742 1.008000 39 h1 1 DDM H14 39 -0.01742 1.008000 40 h1 1 DDM H15 40 0.07422 1.008000 41 os 1 DDM O8 41 -0.44489 15.999400 42 c3 1 DDM C12 42 0.19342 12.011000 43 h2 1 DDM H21 43 0.09919 1.008000 44 os 1 DDM O11 44 -0.34946 15.999400 45 c3 1 DDM C13 45 0.19372 12.011000 46 h1 1 DDM H22 46 0.00383 1.008000 47 h1 1 DDM H23 47 0.00383 1.008000 48 c3 1 DDM C14 48 -0.06614 12.011000 49 hc 1 DDM H24 49 0.02138 1.008000 50 hc 1 DDM H25 50 0.02138 1.008000 51 c3 1 DDM C15 51 0.07315 12.011000 52 hc 1 DDM H26 52 0.00470 1.008000 53 hc 1 DDM H27 53 0.00470 1.008000 54 c3 1 DDM C16 54 -0.06577 12.011000 55 hc 1 DDM H28 55 0.01004 1.008000 56 hc 1 DDM H29 56 0.01004 1.008000 57 c3 1 DDM C17 57 0.03568 12.011000 58 hc 1 DDM H30 58 -0.01350 1.008000 59 hc 1 DDM H31 59 -0.01350 1.008000 60 c3 1 DDM C18 60 0.03392 12.011000 61 hc 1 DDM H32 61 -0.01478 1.008000 62 hc 1 DDM H33 62 -0.01478 1.008000 63 c3 1 DDM C19 63 0.02906 12.011000 64 hc 1 DDM H34 64 -0.01315 1.008000 65 hc 1 DDM H35 65 -0.01315 1.008000 66 c3 1 DDM C20 66 0.04745 12.011000 67 hc 1 DDM H36 67 -0.01895 1.008000 68 hc 1 DDM H37 68 -0.01895 1.008000 69 c3 1 DDM C21 69 -0.00338 12.011000 70 hc 1 DDM H38 70 -0.01070 1.008000 71 hc 1 DDM H39 71 -0.01070 1.008000 72 c3 1 DDM C22 72 0.00308 12.011000 73 hc 1 DDM H40 73 -0.00429 1.008000 74 hc 1 DDM H41 74 -0.00429 1.008000 75 c3 1 DDM C23 75 0.15351 12.011000 76 hc 1 DDM H42 76 -0.02772 1.008000 77 hc 1 DDM H43 77 -0.02772 1.008000 78 c3 1 DDM C24 78 -0.22513 12.011000 79 hc 1 DDM H44 79 0.04764 1.008000 80 hc 1 DDM H45 80 0.04764 1.008000 81 hc 1 DDM H46 81 0.04764 1.008000 [ bonds ] ; ai aj funct r k 78 79 1 1.0920e-01 2.8225e+05 78 80 1 1.0920e-01 2.8225e+05 78 81 1 1.0920e-01 2.8225e+05 75 76 1 1.0920e-01 2.8225e+05 75 77 1 1.0920e-01 2.8225e+05 72 73 1 1.0920e-01 2.8225e+05 72 74 1 1.0920e-01 2.8225e+05 69 70 1 1.0920e-01 2.8225e+05 69 71 1 1.0920e-01 2.8225e+05 66 67 1 1.0920e-01 2.8225e+05 66 68 1 1.0920e-01 2.8225e+05 63 64 1 1.0920e-01 2.8225e+05 63 65 1 1.0920e-01 2.8225e+05 60 61 1 1.0920e-01 2.8225e+05 60 62 1 1.0920e-01 2.8225e+05 57 58 1 1.0920e-01 2.8225e+05 57 59 1 1.0920e-01 2.8225e+05 54 55 1 1.0920e-01 2.8225e+05 54 56 1 1.0920e-01 2.8225e+05 51 52 1 1.0920e-01 2.8225e+05 51 53 1 1.0920e-01 2.8225e+05 48 49 1 1.0920e-01 2.8225e+05 48 50 1 1.0920e-01 2.8225e+05 45 46 1 1.0930e-01 2.8108e+05 45 47 1 1.0930e-01 2.8108e+05 42 43 1 1.1000e-01 2.7313e+05 36 37 1 9.7400e-02 3.0928e+05 35 38 1 1.0930e-01 2.8108e+05 35 39 1 1.0930e-01 2.8108e+05 34 40 1 1.0930e-01 2.8108e+05 31 32 1 9.7400e-02 3.0928e+05 30 33 1 1.0930e-01 2.8108e+05 27 28 1 9.7400e-02 3.0928e+05 26 29 1 1.0930e-01 2.8108e+05 24 25 1 1.0930e-01 2.8108e+05 21 22 1 1.1000e-01 2.7313e+05 15 16 1 9.7400e-02 3.0928e+05 14 17 1 1.0930e-01 2.8108e+05 14 18 1 1.0930e-01 2.8108e+05 13 19 1 1.0930e-01 2.8108e+05 10 11 1 9.7400e-02 3.0928e+05 9 12 1 1.0930e-01 2.8108e+05 6 7 1 9.7400e-02 3.0928e+05 5 8 1 1.0930e-01 2.8108e+05 3 4 1 1.0930e-01 2.8108e+05 1 2 1 9.7400e-02 3.0928e+05 75 78 1 1.5350e-01 2.5363e+05 72 75 1 1.5350e-01 2.5363e+05 69 72 1 1.5350e-01 2.5363e+05 66 69 1 1.5350e-01 2.5363e+05 63 66 1 1.5350e-01 2.5363e+05 60 63 1 1.5350e-01 2.5363e+05 57 60 1 1.5350e-01 2.5363e+05 54 57 1 1.5350e-01 2.5363e+05 51 54 1 1.5350e-01 2.5363e+05 48 51 1 1.5350e-01 2.5363e+05 45 48 1 1.5350e-01 2.5363e+05 44 45 1 1.4390e-01 2.5230e+05 42 44 1 1.4390e-01 2.5230e+05 41 42 1 1.4390e-01 2.5230e+05 35 36 1 1.4260e-01 2.6284e+05 34 35 1 1.5350e-01 2.5363e+05 34 41 1 1.4390e-01 2.5230e+05 30 31 1 1.4260e-01 2.6284e+05 30 42 1 1.5350e-01 2.5363e+05 26 27 1 1.4260e-01 2.6284e+05 26 30 1 1.5350e-01 2.5363e+05 24 26 1 1.5350e-01 2.5363e+05 24 34 1 1.5350e-01 2.5363e+05 23 24 1 1.4390e-01 2.5230e+05 21 23 1 1.4390e-01 2.5230e+05 20 21 1 1.4390e-01 2.5230e+05 14 15 1 1.4260e-01 2.6284e+05 13 14 1 1.5350e-01 2.5363e+05 13 20 1 1.4390e-01 2.5230e+05 9 10 1 1.4260e-01 2.6284e+05 9 13 1 1.5350e-01 2.5363e+05 5 6 1 1.4260e-01 2.6284e+05 5 9 1 1.5350e-01 2.5363e+05 3 5 1 1.5350e-01 2.5363e+05 3 21 1 1.5350e-01 2.5363e+05 1 3 1 1.4260e-01 2.6284e+05 [ pairs ] ; ai aj funct 77 79 1 77 80 1 77 81 1 76 79 1 76 80 1 76 81 1 74 76 1 74 77 1 74 78 1 73 76 1 73 77 1 73 78 1 72 79 1 72 80 1 72 81 1 71 73 1 71 74 1 71 75 1 70 73 1 70 74 1 70 75 1 69 76 1 69 77 1 68 70 1 68 71 1 68 72 1 67 70 1 67 71 1 67 72 1 66 73 1 66 74 1 65 67 1 65 68 1 65 69 1 64 67 1 64 68 1 64 69 1 63 70 1 63 71 1 62 64 1 62 65 1 62 66 1 61 64 1 61 65 1 61 66 1 60 67 1 60 68 1 59 61 1 59 62 1 59 63 1 58 61 1 58 62 1 58 63 1 57 64 1 57 65 1 56 58 1 56 59 1 56 60 1 55 58 1 55 59 1 55 60 1 54 61 1 54 62 1 53 55 1 53 56 1 53 57 1 52 55 1 52 56 1 52 57 1 51 58 1 51 59 1 50 52 1 50 53 1 50 54 1 49 52 1 49 53 1 49 54 1 48 55 1 48 56 1 47 49 1 47 50 1 47 51 1 46 49 1 46 50 1 46 51 1 45 52 1 45 53 1 44 49 1 44 50 1 43 45 1 42 46 1 42 47 1 40 42 1 39 40 1 39 41 1 38 40 1 38 41 1 37 38 1 37 39 1 36 40 1 34 37 1 34 43 1 33 41 1 33 43 1 33 44 1 32 33 1 32 42 1 31 43 1 29 34 1 29 31 1 29 33 1 29 42 1 28 29 1 28 30 1 27 33 1 26 40 1 26 32 1 26 43 1 25 27 1 25 29 1 25 30 1 25 35 1 25 40 1 25 41 1 24 28 1 24 33 1 24 38 1 24 39 1 23 29 1 23 40 1 22 24 1 21 25 1 19 21 1 18 19 1 18 20 1 17 19 1 17 20 1 16 17 1 16 18 1 15 19 1 13 16 1 13 22 1 12 14 1 12 19 1 12 20 1 11 12 1 11 13 1 10 19 1 9 17 1 9 18 1 8 21 1 8 10 1 8 12 1 8 13 1 7 8 1 7 9 1 6 12 1 5 22 1 5 11 1 5 19 1 4 6 1 4 8 1 4 9 1 4 20 1 4 22 1 4 23 1 3 7 1 3 12 1 2 4 1 2 5 1 2 21 1 1 8 1 1 22 1 69 78 1 66 75 1 63 72 1 60 69 1 57 66 1 54 63 1 51 60 1 48 57 1 45 54 1 44 51 1 42 48 1 41 45 1 36 41 1 35 42 1 34 44 1 31 41 1 31 44 1 30 34 1 30 45 1 27 34 1 27 31 1 27 42 1 26 35 1 26 41 1 26 44 1 24 31 1 24 42 1 24 36 1 23 27 1 23 30 1 23 35 1 23 41 1 21 26 1 21 34 1 20 24 1 15 20 1 14 21 1 13 23 1 10 14 1 10 20 1 9 21 1 9 15 1 6 21 1 6 10 1 6 13 1 5 20 1 5 23 1 5 14 1 3 10 1 3 13 1 3 24 1 1 6 1 1 9 1 1 20 1 1 23 1 [ angles ] ; ai aj ak funct theta cth 80 78 81 1 1.0835e+02 3.2995e+02 79 78 80 1 1.0835e+02 3.2995e+02 79 78 81 1 1.0835e+02 3.2995e+02 77 75 78 1 1.1005e+02 3.8802e+02 76 75 77 1 1.0835e+02 3.2995e+02 76 75 78 1 1.1005e+02 3.8802e+02 75 78 79 1 1.1005e+02 3.8802e+02 75 78 80 1 1.1005e+02 3.8802e+02 75 78 81 1 1.1005e+02 3.8802e+02 74 72 75 1 1.1005e+02 3.8802e+02 73 72 74 1 1.0835e+02 3.2995e+02 73 72 75 1 1.1005e+02 3.8802e+02 72 75 76 1 1.1005e+02 3.8802e+02 72 75 77 1 1.1005e+02 3.8802e+02 71 69 72 1 1.1005e+02 3.8802e+02 70 69 71 1 1.0835e+02 3.2995e+02 70 69 72 1 1.1005e+02 3.8802e+02 69 72 73 1 1.1005e+02 3.8802e+02 69 72 74 1 1.1005e+02 3.8802e+02 68 66 69 1 1.1005e+02 3.8802e+02 67 66 68 1 1.0835e+02 3.2995e+02 67 66 69 1 1.1005e+02 3.8802e+02 66 69 70 1 1.1005e+02 3.8802e+02 66 69 71 1 1.1005e+02 3.8802e+02 65 63 66 1 1.1005e+02 3.8802e+02 64 63 65 1 1.0835e+02 3.2995e+02 64 63 66 1 1.1005e+02 3.8802e+02 63 66 67 1 1.1005e+02 3.8802e+02 63 66 68 1 1.1005e+02 3.8802e+02 62 60 63 1 1.1005e+02 3.8802e+02 61 60 62 1 1.0835e+02 3.2995e+02 61 60 63 1 1.1005e+02 3.8802e+02 60 63 64 1 1.1005e+02 3.8802e+02 60 63 65 1 1.1005e+02 3.8802e+02 59 57 60 1 1.1005e+02 3.8802e+02 58 57 59 1 1.0835e+02 3.2995e+02 58 57 60 1 1.1005e+02 3.8802e+02 57 60 61 1 1.1005e+02 3.8802e+02 57 60 62 1 1.1005e+02 3.8802e+02 56 54 57 1 1.1005e+02 3.8802e+02 55 54 56 1 1.0835e+02 3.2995e+02 55 54 57 1 1.1005e+02 3.8802e+02 54 57 58 1 1.1005e+02 3.8802e+02 54 57 59 1 1.1005e+02 3.8802e+02 53 51 54 1 1.1005e+02 3.8802e+02 52 51 53 1 1.0835e+02 3.2995e+02 52 51 54 1 1.1005e+02 3.8802e+02 51 54 55 1 1.1005e+02 3.8802e+02 51 54 56 1 1.1005e+02 3.8802e+02 50 48 51 1 1.1005e+02 3.8802e+02 49 48 50 1 1.0835e+02 3.2995e+02 49 48 51 1 1.1005e+02 3.8802e+02 48 51 52 1 1.1005e+02 3.8802e+02 48 51 53 1 1.1005e+02 3.8802e+02 47 45 48 1 1.1007e+02 3.8794e+02 46 45 47 1 1.0955e+02 3.2786e+02 46 45 48 1 1.1007e+02 3.8794e+02 45 48 49 1 1.1005e+02 3.8802e+02 45 48 50 1 1.1005e+02 3.8802e+02 44 45 46 1 1.0882e+02 4.2543e+02 44 45 47 1 1.0882e+02 4.2543e+02 43 42 44 1 1.0858e+02 4.2543e+02 41 42 43 1 1.0858e+02 4.2543e+02 40 34 41 1 1.0882e+02 4.2543e+02 38 35 39 1 1.0955e+02 3.2786e+02 36 35 38 1 1.0988e+02 4.2652e+02 36 35 39 1 1.0988e+02 4.2652e+02 35 34 40 1 1.1007e+02 3.8794e+02 35 36 37 1 1.0816e+02 3.9405e+02 34 35 38 1 1.1007e+02 3.8794e+02 34 35 39 1 1.1007e+02 3.8794e+02 33 30 42 1 1.1007e+02 3.8794e+02 31 30 33 1 1.0988e+02 4.2652e+02 30 31 32 1 1.0816e+02 3.9405e+02 30 42 43 1 1.1159e+02 3.8510e+02 29 26 30 1 1.1007e+02 3.8794e+02 27 26 29 1 1.0988e+02 4.2652e+02 26 27 28 1 1.0816e+02 3.9405e+02 26 30 33 1 1.1007e+02 3.8794e+02 25 24 26 1 1.1007e+02 3.8794e+02 25 24 34 1 1.1007e+02 3.8794e+02 24 26 29 1 1.1007e+02 3.8794e+02 24 34 40 1 1.1007e+02 3.8794e+02 23 24 25 1 1.0882e+02 4.2543e+02 22 21 23 1 1.0858e+02 4.2543e+02 20 21 22 1 1.0858e+02 4.2543e+02 19 13 20 1 1.0882e+02 4.2543e+02 17 14 18 1 1.0955e+02 3.2786e+02 15 14 17 1 1.0988e+02 4.2652e+02 15 14 18 1 1.0988e+02 4.2652e+02 14 13 19 1 1.1007e+02 3.8794e+02 14 15 16 1 1.0816e+02 3.9405e+02 13 14 17 1 1.1007e+02 3.8794e+02 13 14 18 1 1.1007e+02 3.8794e+02 12 9 13 1 1.1007e+02 3.8794e+02 10 9 12 1 1.0988e+02 4.2652e+02 9 10 11 1 1.0816e+02 3.9405e+02 9 13 19 1 1.1007e+02 3.8794e+02 8 5 9 1 1.1007e+02 3.8794e+02 6 5 8 1 1.0988e+02 4.2652e+02 5 6 7 1 1.0816e+02 3.9405e+02 5 9 12 1 1.1007e+02 3.8794e+02 4 3 5 1 1.1007e+02 3.8794e+02 4 3 21 1 1.1007e+02 3.8794e+02 3 5 8 1 1.1007e+02 3.8794e+02 3 21 22 1 1.1159e+02 3.8510e+02 2 1 3 1 1.0816e+02 3.9405e+02 1 3 4 1 1.0988e+02 4.2652e+02 72 75 78 1 1.1063e+02 5.2894e+02 69 72 75 1 1.1063e+02 5.2894e+02 66 69 72 1 1.1063e+02 5.2894e+02 63 66 69 1 1.1063e+02 5.2894e+02 60 63 66 1 1.1063e+02 5.2894e+02 57 60 63 1 1.1063e+02 5.2894e+02 54 57 60 1 1.1063e+02 5.2894e+02 51 54 57 1 1.1063e+02 5.2894e+02 48 51 54 1 1.1063e+02 5.2894e+02 45 48 51 1 1.1063e+02 5.2894e+02 44 45 48 1 1.0842e+02 5.6718e+02 42 44 45 1 1.1245e+02 5.2208e+02 41 42 44 1 1.1024e+02 6.0015e+02 35 34 41 1 1.0842e+02 5.6718e+02 34 35 36 1 1.0943e+02 5.6668e+02 34 41 42 1 1.1245e+02 5.2208e+02 31 30 42 1 1.0943e+02 5.6668e+02 30 42 41 1 1.0842e+02 5.6718e+02 30 42 44 1 1.0842e+02 5.6718e+02 27 26 30 1 1.0943e+02 5.6668e+02 26 24 34 1 1.1063e+02 5.2894e+02 26 30 31 1 1.0943e+02 5.6668e+02 26 30 42 1 1.1063e+02 5.2894e+02 24 26 27 1 1.0943e+02 5.6668e+02 24 26 30 1 1.1063e+02 5.2894e+02 24 34 35 1 1.1063e+02 5.2894e+02 24 34 41 1 1.0842e+02 5.6718e+02 23 24 26 1 1.0842e+02 5.6718e+02 23 24 34 1 1.0842e+02 5.6718e+02 21 23 24 1 1.1245e+02 5.2208e+02 20 21 23 1 1.1024e+02 6.0015e+02 14 13 20 1 1.0842e+02 5.6718e+02 13 14 15 1 1.0943e+02 5.6668e+02 13 20 21 1 1.1245e+02 5.2208e+02 10 9 13 1 1.0943e+02 5.6668e+02 9 13 14 1 1.1063e+02 5.2894e+02 9 13 20 1 1.0842e+02 5.6718e+02 6 5 9 1 1.0943e+02 5.6668e+02 5 3 21 1 1.1063e+02 5.2894e+02 5 9 10 1 1.0943e+02 5.6668e+02 5 9 13 1 1.1063e+02 5.2894e+02 3 5 6 1 1.0943e+02 5.6668e+02 3 5 9 1 1.1063e+02 5.2894e+02 3 21 20 1 1.0842e+02 5.6718e+02 3 21 23 1 1.0842e+02 5.6718e+02 1 3 5 1 1.0943e+02 5.6668e+02 1 3 21 1 1.0943e+02 5.6668e+02 [ dihedrals ] ;i j k l func C0 ... C5 77 75 78 79 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 77 75 78 80 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 77 75 78 81 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 76 75 78 79 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 76 75 78 80 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 76 75 78 81 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 74 72 75 76 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 74 72 75 77 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 74 72 75 78 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 73 72 75 76 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 73 72 75 77 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 73 72 75 78 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 72 75 78 79 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 72 75 78 80 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 72 75 78 81 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 71 69 72 73 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 71 69 72 74 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 71 69 72 75 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 70 69 72 73 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 70 69 72 74 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 70 69 72 75 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 69 72 75 76 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 69 72 75 77 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 68 66 69 70 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 68 66 69 71 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 68 66 69 72 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 67 66 69 70 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 67 66 69 71 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 67 66 69 72 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 66 69 72 73 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 66 69 72 74 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; 65 63 66 67 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; 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