LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for crambin-class1 642 atoms 652 bonds 1181 angles 1741 dihedrals 123 impropers 19 atom types 39 bond types 92 angle types 154 dihedral types 14 improper types -4.516462326 24.921899796 xlo xhi -1.933422685 22.266929626 ylo yhi -7.921999931 21.079420090 zlo zhi Masses 1 14.006700 # n4 2 1.007970 # hn 3 12.011150 # ca 4 1.007970 # h 5 12.011150 # c' 6 15.999400 # o' 7 12.011150 # c1 8 15.999400 # oh 9 1.007970 # ho 10 12.011150 # c3 11 14.006700 # n 12 12.011150 # c2 13 32.064000 # s1 14 12.011150 # cr 15 14.006700 # n2 16 12.011150 # cp 17 12.011150 # cg 18 12.011150 # c- 19 15.999400 # o- Pair Coeffs # lj/cut/coul/long 1 0.1669999743 3.5012320066 # n4 2 0.0000000000 0.0000000000 # hn 3 0.0389999952 3.8754094636 # ca 4 0.0380000011 2.4499714540 # h 5 0.1479999981 3.6170487995 # c' 6 0.2280000124 2.8597848722 # o' 7 0.0389999952 3.8754094636 # c1 8 0.2280000124 2.8597848722 # oh 9 0.0000000000 0.0000000000 # ho 10 0.0389999952 3.8754094636 # c3 11 0.1669999743 3.5012320066 # n 12 0.0389999952 3.8754094636 # c2 13 0.0429759086 3.3677544003 # s1 14 0.1479999981 3.6170487995 # cr 15 0.1669999743 3.5012320066 # n2 16 0.1479999981 3.6170487995 # cp 17 0.0389999952 3.8754094636 # cg 18 0.1479999981 3.6170487995 # c- 19 0.2280000124 2.8597848722 # o- Bond Coeffs # harmonic 1 356.5988 1.4700 # n4-ca 2 457.4592 1.0260 # n4-hn 3 283.0924 1.5200 # ca-c' 4 322.7158 1.5260 # ca-c1 5 340.6175 1.1050 # ca-h 6 615.3220 1.2300 # c'-o' 7 388.0000 1.3200 # c'-n 8 322.7158 1.5260 # c1-c3 9 384.0000 1.4200 # c1-oh 10 340.6175 1.1050 # h-c1 11 540.6336 0.9600 # oh-ho 12 340.6175 1.1050 # h-c3 13 377.5752 1.4600 # ca-n 14 483.4512 1.0260 # hn-n 15 322.7158 1.5260 # ca-c2 16 228.0000 1.8000 # c2-s1 17 340.6175 1.1050 # h-c2 18 180.0000 2.0000 # s1-s1 19 377.5752 1.4600 # n-c2 20 322.7158 1.5260 # c2-c2 21 384.0000 1.4200 # oh-c2 22 322.7158 1.5260 # c1-c2 23 322.7158 1.5260 # c3-c2 24 322.7158 1.5260 # ca-c3 25 388.0000 1.3200 # n-cr 26 388.0000 1.3200 # cr-n2 27 457.4592 1.0260 # hn-n2 28 283.0924 1.5200 # c'-c2 29 388.0000 1.3200 # c'-n2 30 283.0924 1.5100 # c2-cp 31 480.0000 1.3400 # cp-cp 32 363.4164 1.0800 # h-cp 33 377.5752 1.4600 # n-cg 34 283.0924 1.5200 # c'-cg 35 340.6175 1.1050 # h-cg 36 400.0000 1.3700 # c'-oh 37 384.0000 1.3700 # oh-cp 38 283.0924 1.5200 # ca-c- 39 540.0000 1.2500 # c--o- Angle Coeffs # harmonic 1 41.6000 110.0000 # hn-n4-ca 2 36.0000 105.5000 # hn-n4-hn 3 46.6000 110.5000 # c'-ca-c1 4 50.0000 109.5000 # n4-ca-c' 5 45.0000 109.5000 # h-ca-c' 6 50.0000 109.5000 # n4-ca-c1 7 44.4000 110.0000 # h-ca-c1 8 57.3000 109.5000 # n4-ca-h 9 68.0000 120.0000 # ca-c'-o' 10 68.0000 120.0000 # o'-c'-n 11 53.5000 114.1000 # ca-c'-n 12 70.0000 109.5000 # oh-c1-c3 13 46.6000 110.5000 # ca-c1-c3 14 44.4000 110.0000 # h-c1-c3 15 70.0000 109.5000 # ca-c1-oh 16 57.0000 109.5000 # h-c1-oh 17 44.4000 110.0000 # ca-c1-h 18 58.5000 106.0000 # c1-oh-ho 19 44.4000 110.0000 # h-c3-c1 20 39.5000 106.4000 # h-c3-h 21 111.0000 118.0000 # ca-n-c' 22 35.0000 122.0000 # hn-n-ca 23 37.5000 115.0000 # hn-n-c' 24 50.0000 109.5000 # c'-ca-n 25 50.0000 109.5000 # c1-ca-n 26 51.5000 109.5000 # h-ca-n 27 46.6000 110.5000 # c'-ca-c2 28 50.0000 109.5000 # n-ca-c2 29 44.4000 110.0000 # h-ca-c2 30 62.0000 109.0000 # ca-c2-s1 31 45.0000 109.0000 # h-c2-s1 32 44.4000 110.0000 # ca-c2-h 33 39.5000 106.4000 # h-c2-h 34 75.0000 109.5000 # c2-s1-s1 35 37.0000 120.0000 # ca-n-c2 36 111.0000 118.0000 # c'-n-c2 37 50.0000 109.5000 # n-c2-c2 38 51.5000 109.5000 # h-c2-n 39 44.4000 110.0000 # h-c2-c2 40 46.6000 110.5000 # ca-c2-c2 41 46.6000 110.5000 # c2-c2-c2 42 70.0000 109.5000 # ca-c2-oh 43 57.0000 109.5000 # h-c2-oh 44 58.5000 106.0000 # ho-oh-c2 45 46.6000 110.5000 # c3-c1-c2 46 46.6000 110.5000 # ca-c1-c2 47 44.4000 110.0000 # h-c1-c2 48 46.6000 110.5000 # c1-c2-c3 49 44.4000 110.0000 # h-c2-c3 50 44.4000 110.0000 # h-c2-c1 51 44.4000 110.0000 # h-c3-c2 52 46.6000 110.5000 # c3-c1-c3 53 46.6000 110.5000 # c'-ca-c3 54 50.0000 109.5000 # c3-ca-n 55 44.4000 110.0000 # h-ca-c3 56 44.4000 110.0000 # ca-c3-h 57 111.0000 118.0000 # c2-n-cr 58 102.0000 120.0000 # n2-cr-n2 59 102.0000 120.0000 # n-cr-n2 60 37.5000 115.0000 # hn-n2-cr 61 33.0000 125.0000 # hn-n2-hn 62 46.6000 110.5000 # ca-c2-c' 63 45.0000 109.5000 # h-c2-c' 64 68.0000 120.0000 # o'-c'-n2 65 68.0000 120.0000 # o'-c'-c2 66 53.5000 114.1000 # c2-c'-n2 67 37.5000 115.0000 # hn-n2-c' 68 46.6000 110.5000 # ca-c2-cp 69 44.4000 110.0000 # h-c2-cp 70 90.0000 120.0000 # cp-cp-cp 71 44.2000 120.0000 # c2-cp-cp 72 37.0000 120.0000 # h-cp-cp 73 46.6000 110.5000 # ca-c2-c1 74 111.0000 118.0000 # c'-n-cg 75 35.0000 122.0000 # hn-n-cg 76 50.0000 109.5000 # c'-cg-n 77 45.0000 109.5000 # h-cg-c' 78 51.5000 109.5000 # h-cg-n 79 39.5000 106.4000 # h-cg-h 80 68.0000 120.0000 # o'-c'-cg 81 53.5000 114.1000 # n-c'-cg 82 46.6000 110.5000 # c'-c2-c2 83 145.0000 123.0000 # o'-c'-oh 84 122.8000 110.0000 # oh-c'-c2 85 50.0000 112.0000 # c'-oh-ho 86 60.0000 120.0000 # oh-cp-cp 87 50.0000 109.0000 # ho-oh-cp 88 46.6000 110.5000 # c2-ca-c- 89 50.0000 109.5000 # n-ca-c- 90 45.0000 109.5000 # h-ca-c- 91 145.0000 123.0000 # o--c--o- 92 68.0000 120.0000 # ca-c--o- Dihedral Coeffs # harmonic 1 0.0889 1 3 # hn-n4-ca-c' 2 0.0889 1 3 # hn-n4-ca-c1 3 0.0889 1 3 # hn-n4-ca-h 4 0.0000 1 0 # c1-ca-c'-o' 5 0.0000 1 0 # c1-ca-c'-n 6 0.0000 1 0 # n4-ca-c'-o' 7 0.0000 1 0 # n4-ca-c'-n 8 0.0000 1 0 # h-ca-c'-o' 9 0.0000 1 0 # h-ca-c'-n 10 0.1581 1 3 # c'-ca-c1-c3 11 0.1581 1 3 # c'-ca-c1-oh 12 0.1581 1 3 # c'-ca-c1-h 13 0.1581 1 3 # n4-ca-c1-c3 14 0.1581 1 3 # n4-ca-c1-oh 15 0.1581 1 3 # n4-ca-c1-h 16 0.1581 1 3 # h-ca-c1-c3 17 0.1581 1 3 # h-ca-c1-oh 18 0.1581 1 3 # h-ca-c1-h 19 3.8000 -1 2 # o'-c'-n-ca 20 1.8000 -1 2 # o'-c'-n-hn 21 3.2000 -1 2 # ca-c'-n-ca 22 1.2000 -1 2 # ca-c'-n-hn 23 0.1581 1 3 # oh-c1-c3-h 24 0.1581 1 3 # ca-c1-c3-h 25 0.1581 1 3 # h-c1-c3-h 26 0.1300 1 3 # c3-c1-oh-ho 27 0.1300 1 3 # ca-c1-oh-ho 28 0.1300 1 3 # h-c1-oh-ho 29 0.0000 1 0 # c'-ca-n-c' 30 0.0000 1 0 # c1-ca-n-c' 31 0.0000 1 0 # h-ca-n-c' 32 0.0000 1 0 # c'-ca-n-hn 33 0.0000 1 0 # c1-ca-n-hn 34 0.0000 1 0 # h-ca-n-hn 35 0.0000 1 0 # n-ca-c'-o' 36 0.0000 1 0 # n-ca-c'-n 37 0.1581 1 3 # n-ca-c1-c3 38 0.1581 1 3 # n-ca-c1-oh 39 0.1581 1 3 # n-ca-c1-h 40 0.0000 1 0 # c2-ca-n-c' 41 0.0000 1 0 # c2-ca-n-hn 42 0.0000 1 0 # c2-ca-c'-o' 43 0.0000 1 0 # c2-ca-c'-n 44 0.1581 1 3 # c'-ca-c2-s1 45 0.1581 1 3 # c'-ca-c2-h 46 0.1581 1 3 # n-ca-c2-s1 47 0.1581 1 3 # n-ca-c2-h 48 0.1581 1 3 # h-ca-c2-s1 49 0.1581 1 3 # h-ca-c2-h 50 0.1400 1 3 # ca-c2-s1-s1 51 0.1400 1 3 # h-c2-s1-s1 52 5.5000 1 2 # c2-s1-s1-c2 53 3.8000 -1 2 # o'-c'-n-c2 54 3.2000 -1 2 # ca-c'-n-c2 55 0.0000 1 0 # c'-ca-n-c2 56 0.0000 1 0 # c2-ca-n-c2 57 0.0000 1 0 # h-ca-n-c2 58 0.0000 1 0 # ca-n-c2-c2 59 0.0000 1 0 # ca-n-c2-h 60 0.0000 1 0 # c'-n-c2-c2 61 0.0000 1 0 # c'-n-c2-h 62 0.1581 1 3 # c'-ca-c2-c2 63 0.1581 1 3 # n-ca-c2-c2 64 0.1581 1 3 # h-ca-c2-c2 65 0.1581 1 3 # n-c2-c2-c2 66 0.1581 1 3 # h-c2-c2-n 67 0.1581 1 3 # h-c2-c2-c2 68 0.1581 1 3 # h-c2-c2-h 69 0.1581 1 3 # ca-c2-c2-c2 70 0.1581 1 3 # ca-c2-c2-h 71 0.1581 1 3 # c'-ca-c2-oh 72 0.1581 1 3 # n-ca-c2-oh 73 0.1581 1 3 # h-ca-c2-oh 74 0.1300 1 3 # ho-oh-c2-ca 75 0.1300 1 3 # ho-oh-c2-h 76 0.1581 1 3 # c'-ca-c1-c2 77 0.1581 1 3 # n-ca-c1-c2 78 0.1581 1 3 # h-ca-c1-c2 79 0.1581 1 3 # c2-c1-c3-h 80 0.1581 1 3 # c3-c1-c2-c3 81 0.1581 1 3 # c3-c1-c2-h 82 0.1581 1 3 # ca-c1-c2-c3 83 0.1581 1 3 # ca-c1-c2-h 84 0.1581 1 3 # h-c1-c2-c3 85 0.1581 1 3 # h-c1-c2-h 86 0.1581 1 3 # h-c3-c2-c1 87 0.1581 1 3 # h-c3-c2-h 88 0.1581 1 3 # c3-c1-c3-h 89 0.0000 1 0 # c3-ca-n-c' 90 0.0000 1 0 # c3-ca-n-hn 91 0.0000 1 0 # c3-ca-c'-o' 92 0.0000 1 0 # c3-ca-c'-n 93 0.1581 1 3 # c'-ca-c3-h 94 0.1581 1 3 # n-ca-c3-h 95 0.1581 1 3 # h-ca-c3-h 96 0.0000 1 0 # cr-n-c2-c2 97 0.0000 1 0 # cr-n-c2-h 98 3.4000 -1 2 # c2-n-cr-n2 99 3.4000 -1 2 # n2-cr-n2-hn 100 3.4000 -1 2 # n-cr-n2-hn 101 0.1581 1 3 # c'-ca-c2-c' 102 0.1581 1 3 # n-ca-c2-c' 103 0.1581 1 3 # h-ca-c2-c' 104 0.0000 1 0 # o'-c'-c2-ca 105 0.0000 1 0 # n2-c'-c2-ca 106 0.0000 1 0 # o'-c'-c2-h 107 0.0000 1 0 # n2-c'-c2-h 108 1.5000 -1 2 # o'-c'-n2-hn 109 1.5000 -1 2 # c2-c'-n2-hn 110 0.1581 1 3 # c'-ca-c2-cp 111 0.1581 1 3 # n-ca-c2-cp 112 0.1581 1 3 # h-ca-c2-cp 113 0.0000 1 2 # ca-c2-cp-cp 114 0.0000 1 2 # h-c2-cp-cp 115 3.0000 -1 2 # cp-cp-cp-cp 116 3.0000 -1 2 # h-cp-cp-cp 117 3.0000 -1 2 # c2-cp-cp-cp 118 3.0000 -1 2 # h-cp-cp-c2 119 3.0000 -1 2 # h-cp-cp-h 120 0.1581 1 3 # c'-ca-c2-c1 121 0.1581 1 3 # n-ca-c2-c1 122 0.1581 1 3 # h-ca-c2-c1 123 0.1581 1 3 # c3-c1-c2-ca 124 0.1581 1 3 # h-c1-c2-ca 125 3.8000 -1 2 # o'-c'-n-cg 126 3.2000 -1 2 # ca-c'-n-cg 127 0.0000 1 0 # c'-n-cg-c' 128 0.0000 1 0 # c'-n-cg-h 129 0.0000 1 0 # hn-n-cg-c' 130 0.0000 1 0 # hn-n-cg-h 131 0.0000 1 0 # o'-c'-cg-n 132 0.0000 1 0 # n-c'-cg-n 133 0.0000 1 0 # o'-c'-cg-h 134 0.0000 1 0 # n-c'-cg-h 135 3.2000 -1 2 # cg-c'-n-ca 136 1.2000 -1 2 # cg-c'-n-hn 137 0.1581 1 3 # ca-c2-c2-c' 138 0.1581 1 3 # h-c2-c2-c' 139 0.0000 1 0 # o'-c'-c2-c2 140 0.0000 1 0 # oh-c'-c2-c2 141 0.0000 1 0 # oh-c'-c2-h 142 2.2500 -1 2 # o'-c'-oh-ho 143 2.2500 -1 2 # c2-c'-oh-ho 144 3.0000 -1 2 # oh-cp-cp-cp 145 3.0000 -1 2 # h-cp-cp-oh 146 0.7500 -1 2 # ho-oh-cp-cp 147 0.0000 1 0 # oh-c'-c2-ca 148 0.0000 1 0 # c--ca-n-c' 149 0.0000 1 0 # c--ca-n-hn 150 0.0000 1 0 # c2-ca-c--o- 151 0.0000 1 0 # n-ca-c--o- 152 0.0000 1 0 # h-ca-c--o- 153 0.1581 1 3 # c--ca-c2-c' 154 0.1581 1 3 # c--ca-c2-h Improper Coeffs # cvff 1 10.0000 -1 2 # ca-c'-n-o' 2 0.0500 -1 2 # c'-n-ca-hn 3 0.0500 -1 2 # c'-n-ca-c2 4 10.0000 -1 2 # n-cr-n2-n2 5 0.0500 -1 2 # hn-n2-cr-hn 6 10.0000 -1 2 # c2-c'-n2-o' 7 0.0500 -1 2 # hn-n2-c'-hn 8 0.3700 -1 2 # c2-cp-cp-cp 9 0.3700 -1 2 # h-cp-cp-cp 10 0.0500 -1 2 # c'-n-cg-hn 11 10.0000 -1 2 # cg-c'-n-o' 12 11.6000 -1 2 # c2-c'-o'-oh 13 0.0000 -1 2 # oh-cp-cp-cp 14 11.6000 -1 2 # ca-c--o--o- Atoms # full 1 1 1 -0.500000 17.047000885 14.098999977 3.625000000 0 0 0 # n4 2 1 2 0.360000 16.238992691 14.681707382 3.886676073 0 0 0 # hn 3 1 2 0.360000 17.917675018 14.581335068 3.889913321 0 0 0 # hn 4 1 2 0.360000 17.039421082 13.939416885 2.607465982 0 0 0 # hn 5 1 3 0.320000 16.966999054 12.784000397 4.337999821 0 0 0 # ca 6 1 4 0.100000 16.972635269 11.928232193 3.662923098 0 0 0 # h 7 1 5 0.380000 15.685000420 12.755000114 5.132999897 0 0 0 # c' 8 1 6 -0.380000 15.267999649 13.824999809 5.593999863 0 0 0 # o' 9 1 7 -0.070000 18.170000076 12.703000069 5.336999893 0 0 0 # c1 10 1 4 0.100000 18.120826721 13.621001244 5.922624588 0 0 0 # h 11 1 8 -0.380000 19.333999634 12.829000473 4.462999821 0 0 0 # oh 12 1 9 0.350000 19.691650391 13.794054985 4.503693104 0 0 0 # ho 13 1 10 -0.300000 18.149999619 11.545999527 6.303999901 0 0 0 # c3 14 1 4 0.100000 19.007284164 11.616475105 6.973474979 0 0 0 # h 15 1 4 0.100000 17.230155945 11.575787544 6.888035774 0 0 0 # h 16 1 4 0.100000 18.198083878 10.608263016 5.750428200 0 0 0 # h 17 2 11 -0.500000 15.114999771 11.555000305 5.264999866 0 0 0 # n 18 2 2 0.280000 15.528337479 10.717791557 4.830105782 0 0 0 # hn 19 2 3 0.120000 13.855999947 11.468999863 6.065999985 0 0 0 # ca 20 2 4 0.100000 13.508913994 12.491562843 6.214313030 0 0 0 # h 21 2 5 0.380000 14.163999557 10.784999847 7.379000187 0 0 0 # c' 22 2 6 -0.380000 14.993000031 9.862000465 7.442999840 0 0 0 # o' 23 2 7 -0.070000 12.732000351 10.711000443 5.261000156 0 0 0 # c1 24 2 4 0.100000 11.753349304 10.621357918 5.732493877 0 0 0 # h 25 2 8 -0.380000 13.307999611 9.439000130 4.926000118 0 0 0 # oh 26 2 9 0.350000 12.585855484 8.833214760 4.510751247 0 0 0 # ho 27 2 10 -0.300000 12.484000206 11.442000389 3.894999981 0 0 0 # c3 28 2 4 0.100000 11.803796768 10.849267006 3.283370495 0 0 0 # h 29 2 4 0.100000 12.044157028 12.421771049 4.081242085 0 0 0 # h 30 2 4 0.100000 13.431519508 11.563512802 3.370076180 0 0 0 # h 31 3 11 -0.500000 13.487999916 11.241000175 8.416999817 0 0 0 # n 32 3 2 0.280000 12.810626030 12.002311707 8.267102242 0 0 0 # hn 33 3 3 0.120000 13.659999847 10.706999779 9.786999702 0 0 0 # ca 34 3 4 0.100000 14.238283157 9.783084869 9.778588295 0 0 0 # h 35 3 5 0.380000 12.269000053 10.430999756 10.322999954 0 0 0 # c' 36 3 6 -0.380000 11.392999649 11.307999611 10.185000420 0 0 0 # o' 37 3 12 -0.300000 14.368000031 11.748000145 10.690999985 0 0 0 # c2 38 3 4 0.100000 13.670405388 12.570071220 10.851186752 0 0 0 # h 39 3 4 0.100000 14.606354713 11.254445076 11.633172989 0 0 0 # h 40 3 13 0.100000 15.885000229 12.425999641 10.015999794 0 0 0 # s1 41 4 11 -0.500000 12.019000053 9.272000313 10.928000450 0 0 0 # n 42 4 2 0.280000 12.770128250 8.579818726 11.060630798 0 0 0 # hn 43 4 3 0.120000 10.645999908 8.991000175 11.407999992 0 0 0 # ca 44 4 4 0.100000 10.045209885 9.855814934 11.126492500 0 0 0 # h 45 4 5 0.380000 10.654000282 8.793000221 12.918999672 0 0 0 # c' 46 4 6 -0.380000 11.659000397 8.295999527 13.491000175 0 0 0 # o' 47 4 12 -0.300000 10.057000160 7.751999855 10.682000160 0 0 0 # c2 48 4 4 0.100000 10.731808662 6.925758839 10.905740738 0 0 0 # h 49 4 4 0.100000 9.122684479 7.521792412 11.194015503 0 0 0 # h 50 4 13 0.100000 9.836999893 8.017999649 8.904000282 0 0 0 # s1 51 5 11 -0.420000 9.560999870 9.107999802 13.562999725 0 0 0 # n 52 5 3 0.060000 9.447999954 9.034000397 15.012000084 0 0 0 # ca 53 5 4 0.100000 10.341467857 9.534400940 15.385380745 0 0 0 # h 54 5 12 0.060000 8.366000175 9.803999901 12.958000183 0 0 0 # c2 55 5 4 0.100000 8.002507210 9.270477295 12.079748154 0 0 0 # h 56 5 4 0.100000 8.616027832 10.819077492 12.649448395 0 0 0 # h 57 5 5 0.380000 9.288000107 7.670000076 15.605999947 0 0 0 # c' 58 5 6 -0.380000 9.489999771 7.519000053 16.819000244 0 0 0 # o' 59 5 12 -0.200000 8.229999542 9.956999779 15.345000267 0 0 0 # c2 60 5 4 0.100000 7.714309216 9.644173622 16.252912521 0 0 0 # h 61 5 4 0.100000 8.527364731 10.997467041 15.475772858 0 0 0 # h 62 5 12 -0.200000 7.337999821 9.786000252 14.114000320 0 0 0 # c2 63 5 4 0.100000 6.782078266 8.848659515 14.135046959 0 0 0 # h 64 5 4 0.100000 6.614880562 10.595389366 14.013560295 0 0 0 # h 65 6 11 -0.500000 8.875000000 6.685999870 14.795999527 0 0 0 # n 66 6 2 0.280000 8.693690300 6.898229599 13.804543495 0 0 0 # hn 67 6 3 0.120000 8.673000336 5.314000130 15.279000282 0 0 0 # ca 68 6 4 0.100000 9.487320900 5.098019123 15.970617294 0 0 0 # h 69 6 5 0.380000 8.753000259 4.375999928 14.083000183 0 0 0 # c' 70 6 6 -0.380000 8.725999832 4.857999802 12.923000336 0 0 0 # o' 71 6 12 -0.170000 7.340000153 5.120999813 15.996000290 0 0 0 # c2 72 6 4 0.100000 7.303732872 4.135610104 16.460533142 0 0 0 # h 73 6 4 0.100000 7.204785347 5.896010399 16.750438690 0 0 0 # h 74 6 8 -0.380000 6.274000168 5.219999790 15.031000137 0 0 0 # oh 75 6 9 0.350000 6.086399078 6.211903572 14.826469421 0 0 0 # ho 76 7 11 -0.500000 8.880999565 3.075000048 14.357999802 0 0 0 # n 77 7 2 0.280000 8.958233833 2.761164188 15.335978508 0 0 0 # hn 78 7 3 0.120000 8.911999702 2.082999945 13.258000374 0 0 0 # ca 79 7 4 0.100000 9.752125740 2.304961205 12.599957466 0 0 0 # h 80 7 5 0.380000 7.580999851 2.089999914 12.505999565 0 0 0 # c' 81 7 6 -0.380000 7.670000076 2.030999899 11.244999886 0 0 0 # o' 82 7 7 -0.100000 9.206999779 0.676999986 13.923999786 0 0 0 # c1 83 7 4 0.100000 8.631069183 0.572530746 14.843504906 0 0 0 # h 84 7 12 -0.200000 10.713999748 0.702000022 14.312000275 0 0 0 # c2 85 7 4 0.100000 11.291265488 0.728613675 13.387794495 0 0 0 # h 86 7 4 0.100000 10.887344360 1.603095889 14.900283813 0 0 0 # h 87 7 10 -0.300000 8.810999870 -0.476999998 12.968999863 0 0 0 # c3 88 7 4 0.100000 9.032923698 -1.433422685 13.442394257 0 0 0 # h 89 7 4 0.100000 7.744652271 -0.418968171 12.750744820 0 0 0 # h 90 7 4 0.100000 9.376438141 -0.391609550 12.041049957 0 0 0 # h 91 7 10 -0.300000 11.185000420 -0.515999973 15.142000198 0 0 0 # c3 92 7 4 0.100000 11.020709038 -1.430322766 14.571805000 0 0 0 # h 93 7 4 0.100000 12.246717453 -0.414458960 15.366830826 0 0 0 # h 94 7 4 0.100000 10.619837761 -0.562440276 16.072879791 0 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0.120000 8.114000320 13.102999687 0.500000000 0 0 0 # ca 323 23 4 0.100000 7.816065788 12.094260216 0.785972416 0 0 0 # h 324 23 5 0.380000 7.427000046 14.072999954 1.409999967 0 0 0 # c' 325 23 6 -0.380000 7.035999775 13.682000160 2.539999962 0 0 0 # o' 326 23 12 -0.200000 9.647999763 13.284999847 0.660000026 0 0 0 # c2 327 23 4 0.100000 9.905550957 14.228507996 0.178793058 0 0 0 # h 328 23 4 0.100000 9.841214180 13.411215782 1.725287557 0 0 0 # h 329 23 12 -0.200000 10.439999580 12.093000412 0.063000001 0 0 0 # c2 330 23 4 0.100000 9.979146957 11.185737610 0.453625947 0 0 0 # h 331 23 4 0.100000 10.252198219 12.100539207 -1.010673165 0 0 0 # h 332 23 5 0.380000 11.940999985 12.170000076 0.391000003 0 0 0 # c' 333 23 6 -0.350000 12.416000366 13.225000381 0.680999994 0 0 0 # o' 334 23 8 -0.380000 12.538999557 11.069999695 0.291999996 0 0 0 # oh 335 23 9 0.350000 11.852339745 10.318097115 0.136945918 0 0 0 # ho 336 24 11 -0.500000 7.211999893 15.333999634 0.966000021 0 0 0 # n 337 24 2 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2.203999996 14.637000084 0.462000012 0 0 0 # c1 353 25 4 0.100000 2.766484499 14.064008713 -0.275151134 0 0 0 # h 354 25 12 -0.200000 1.815000057 16.048000336 -0.128999993 0 0 0 # c2 355 25 4 0.100000 2.730222702 16.635150909 -0.204643890 0 0 0 # h 356 25 4 0.100000 1.443681121 15.888158798 -1.141261339 0 0 0 # h 357 25 10 -0.300000 0.902999997 13.864000320 0.810999990 0 0 0 # c3 358 25 4 0.100000 0.304098606 13.734000206 -0.090398379 0 0 0 # h 359 25 4 0.100000 1.159095764 12.886850357 1.220502138 0 0 0 # h 360 25 4 0.100000 0.331401974 14.427850723 1.548189402 0 0 0 # h 361 25 10 -0.300000 0.755999982 16.760999680 0.757000029 0 0 0 # c3 362 25 4 0.100000 1.158126354 16.905153275 1.759802103 0 0 0 # h 363 25 4 0.100000 0.510290921 17.729721069 0.321907312 0 0 0 # h 364 25 4 0.100000 -0.144283146 16.148948669 0.811632454 0 0 0 # h 365 26 11 -0.500000 4.032000065 12.763999939 2.312999964 0 0 0 # n 366 26 2 0.280000 4.636651039 12.911288261 1.492266655 0 0 0 # hn 367 26 3 0.120000 4.179999828 11.548999786 3.187000036 0 0 0 # ca 368 26 4 0.100000 3.168948889 11.146821976 3.251257181 0 0 0 # h 369 26 5 0.380000 4.631999969 11.944000244 4.596000195 0 0 0 # c' 370 26 6 -0.380000 4.227000237 11.251999855 5.546999931 0 0 0 # o' 371 26 12 -0.300000 5.038000107 10.517999649 2.539000034 0 0 0 # c2 372 26 4 0.100000 5.986673355 10.992624283 2.288298368 0 0 0 # h 373 26 4 0.100000 5.186637402 9.715300560 3.261275530 0 0 0 # h 374 26 13 0.100000 4.348999977 9.793999672 1.021999955 0 0 0 # s1 375 27 11 -0.500000 5.407999992 13.012000084 4.693999767 0 0 0 # n 376 27 2 0.280000 5.691634178 13.513016701 3.839930773 0 0 0 # hn 377 27 3 0.120000 5.879000187 13.501999855 6.026000023 0 0 0 # ca 378 27 4 0.100000 6.445541859 12.670074463 6.444367886 0 0 0 # h 379 27 5 0.380000 4.696000099 13.907999992 6.881999969 0 0 0 # c' 380 27 6 -0.380000 4.527999878 13.421999931 8.024999619 0 0 0 # o' 381 27 10 -0.300000 6.880000114 14.614999771 5.829999924 0 0 0 # c3 382 27 4 0.100000 7.267490864 14.930619240 6.798676968 0 0 0 # h 383 27 4 0.100000 7.702079296 14.259757042 5.208639622 0 0 0 # h 384 27 4 0.100000 6.394177914 15.459349632 5.340969563 0 0 0 # h 385 28 11 -0.500000 3.826999903 14.802000046 6.357999802 0 0 0 # n 386 28 2 0.280000 3.955853701 15.176399231 5.407146454 0 0 0 # hn 387 28 3 0.120000 2.690999985 15.220999718 7.193999767 0 0 0 # ca 388 28 4 0.100000 3.191283464 15.484881401 8.125762939 0 0 0 # h 389 28 5 0.380000 1.672000051 14.131999969 7.434000015 0 0 0 # c' 390 28 6 -0.380000 0.947000027 14.112000465 8.468000412 0 0 0 # o' 391 28 7 -0.070000 1.985999942 16.520000458 6.613999844 0 0 0 # c1 392 28 4 0.100000 1.055821180 16.708566666 7.150013447 0 0 0 # h 393 28 8 -0.380000 1.664000034 16.221000671 5.230000019 0 0 0 # oh 394 28 9 0.350000 1.387834191 17.087430954 4.746335030 0 0 0 # ho 395 28 10 -0.300000 2.914000034 17.739000320 6.699999809 0 0 0 # c3 396 28 4 0.100000 2.420290470 18.604087830 6.257310867 0 0 0 # h 397 28 4 0.100000 3.144372940 17.947925568 7.744690895 0 0 0 # h 398 28 4 0.100000 3.837480545 17.532133102 6.159175873 0 0 0 # h 399 29 11 -0.500000 1.621000051 13.189999580 6.511000156 0 0 0 # n 400 29 2 0.280000 2.223951578 13.259345055 5.678810120 0 0 0 # hn 401 29 3 0.120000 0.714999974 12.045000076 6.657000065 0 0 0 # ca 402 29 4 0.100000 -0.294524491 12.413607597 6.838903904 0 0 0 # h 403 29 5 0.380000 1.125000000 11.125000000 7.815000057 0 0 0 # c' 404 29 6 -0.380000 0.286000013 10.631999969 8.545000076 0 0 0 # o' 405 29 12 -0.200000 0.754999995 11.229000092 5.322000027 0 0 0 # c2 406 29 4 0.100000 0.514248192 11.922528267 4.516296864 0 0 0 # h 407 29 4 0.100000 1.786919236 10.911371231 5.172484398 0 0 0 # h 408 29 16 0.000000 -0.202999994 10.043999672 5.354000092 0 0 0 # cp 409 29 16 -0.100000 -1.547000051 10.336999893 5.644999981 0 0 0 # cp 410 29 4 0.100000 -1.844175816 11.365451813 5.850120068 0 0 0 # h 411 29 16 -0.100000 0.193000004 8.750000000 5.099999905 0 0 0 # cp 412 29 4 0.100000 1.231727839 8.520407677 4.862445831 0 0 0 # h 413 29 16 -0.100000 -2.496000051 9.329000473 5.672999859 0 0 0 # cp 414 29 4 0.100000 -3.542724609 9.551148415 5.880649567 0 0 0 # h 415 29 16 -0.100000 -0.800999999 7.704999924 5.156000137 0 0 0 # cp 416 29 4 0.100000 -0.521442473 6.666428089 4.979036331 0 0 0 # h 417 29 16 0.030000 -2.078999996 8.031000137 5.429999828 0 0 0 # cp 418 29 8 -0.380000 -3.096999884 7.057000160 5.458000183 0 0 0 # oh 419 29 9 0.350000 -4.016462326 7.520978928 5.472573757 0 0 0 # ho 420 30 11 -0.500000 2.470000029 10.984000206 7.994999886 0 0 0 # n 421 30 2 0.280000 3.124760151 11.572608948 7.460463524 0 0 0 # hn 422 30 3 0.120000 2.986000061 9.994000435 8.949999809 0 0 0 # ca 423 30 4 0.100000 2.109365702 9.410336494 9.230978012 0 0 0 # h 424 30 5 0.380000 3.608999968 10.505000114 10.229999542 0 0 0 # c' 425 30 6 -0.380000 3.766000032 9.715000153 11.185999870 0 0 0 # o' 426 30 7 -0.070000 4.076000214 9.102999687 8.225000381 0 0 0 # c1 427 30 4 0.100000 4.516047001 8.447491646 8.976511002 0 0 0 # h 428 30 8 -0.380000 5.125000000 10.027000427 7.823999882 0 0 0 # oh 429 30 9 0.350000 5.989885330 9.809993744 8.339540482 0 0 0 # ho 430 30 10 -0.300000 3.493000031 8.324000359 7.034999847 0 0 0 # c3 431 30 4 0.100000 4.283595562 7.746788025 6.555538177 0 0 0 # h 432 30 4 0.100000 2.714145184 7.648486614 7.388787270 0 0 0 # h 433 30 4 0.100000 3.067262888 9.023551941 6.315641403 0 0 0 # h 434 31 11 -0.500000 3.983999968 11.763999939 10.241000175 0 0 0 # n 435 31 2 0.280000 3.725119591 12.370410919 9.449706078 0 0 0 # hn 436 31 17 0.020000 4.769000053 12.336000443 11.359999657 0 0 0 # cg 437 31 4 0.100000 4.444449425 13.369131088 11.484130859 0 0 0 # h 438 31 4 0.100000 4.479221344 11.798232079 12.262736320 0 0 0 # h 439 31 5 0.380000 6.255000114 12.243000031 11.105999947 0 0 0 # c' 440 31 6 -0.380000 7.037000179 12.750000000 11.954000473 0 0 0 # o' 441 32 11 -0.500000 6.710000038 11.630999565 9.991999626 0 0 0 # n 442 32 2 0.280000 6.054100990 11.116460800 9.387064934 0 0 0 # hn 443 32 3 0.120000 8.140000343 11.694000244 9.635000229 0 0 0 # ca 444 32 4 0.100000 8.678412437 11.410507202 10.539347649 0 0 0 # h 445 32 5 0.380000 8.500000000 13.140999794 9.206000328 0 0 0 # c' 446 32 6 -0.380000 7.580999851 13.949000359 8.944000244 0 0 0 # o' 447 32 12 -0.300000 8.503999710 10.685999870 8.529999733 0 0 0 # c2 448 32 4 0.100000 7.987734795 10.995699883 7.621343136 0 0 0 # h 449 32 4 0.100000 9.584586143 10.726516724 8.392916679 0 0 0 # h 450 32 13 0.100000 8.048000336 8.987000465 8.880999565 0 0 0 # s1 451 33 11 -0.500000 9.793000221 13.409999847 9.173000336 0 0 0 # n 452 33 2 0.280000 10.471553802 12.667460442 9.394585609 0 0 0 # hn 453 33 3 0.120000 10.279999733 14.760000229 8.822999954 0 0 0 # ca 454 33 4 0.100000 9.389740944 15.283022881 8.473735809 0 0 0 # h 455 33 5 0.380000 11.345999718 14.657999992 7.743000031 0 0 0 # c' 456 33 6 -0.380000 11.970999718 13.583000183 7.552000046 0 0 0 # o' 457 33 7 -0.100000 10.789999962 15.534999847 10.085000038 0 0 0 # c1 458 33 4 0.100000 11.123229027 16.501873016 9.707884789 0 0 0 # h 459 33 12 -0.200000 12.059000015 14.803000450 10.670999527 0 0 0 # c2 460 33 4 0.100000 11.743847847 13.842393875 11.078448296 0 0 0 # h 461 33 4 0.100000 12.756343842 14.617484093 9.854057312 0 0 0 # h 462 33 10 -0.300000 9.684000015 15.685999870 11.137999535 0 0 0 # c3 463 33 4 0.100000 10.058896065 16.270494461 11.978191376 0 0 0 # h 464 33 4 0.100000 8.827452660 16.194667816 10.695638657 0 0 0 # h 465 33 4 0.100000 9.378940582 14.700247765 11.489184380 0 0 0 # h 466 33 10 -0.300000 12.732999802 15.675999641 11.781000137 0 0 0 # c3 467 33 4 0.100000 12.021772385 15.850844383 12.588270187 0 0 0 # h 468 33 4 0.100000 13.606328964 15.155009270 12.173381805 0 0 0 # h 469 33 4 0.100000 13.041068077 16.631135941 11.355658531 0 0 0 # h 470 34 11 -0.500000 11.489999771 15.772999763 7.038000107 0 0 0 # n 471 34 2 0.280000 10.853153229 16.566915512 7.196191311 0 0 0 # hn 472 34 3 0.120000 12.552000046 15.876999855 6.035999775 0 0 0 # ca 473 34 4 0.100000 13.043725967 14.912866592 5.906565666 0 0 0 # h 474 34 5 0.380000 13.590000153 16.916999817 6.559999943 0 0 0 # c' 475 34 6 -0.380000 13.168000221 18.006000519 6.945000172 0 0 0 # o' 476 34 7 -0.100000 11.987000465 16.360000610 4.681000233 0 0 0 # c1 477 34 4 0.100000 11.502662659 17.321004868 4.854168892 0 0 0 # h 478 34 12 -0.200000 10.913999557 15.338000298 4.163000107 0 0 0 # c2 479 34 4 0.100000 11.380437851 14.426782608 3.788544178 0 0 0 # h 480 34 4 0.100000 10.170696259 15.118617058 4.929467201 0 0 0 # h 481 34 10 -0.300000 13.130999565 16.517000198 3.628999949 0 0 0 # c3 482 34 4 0.100000 12.714348793 16.881505966 2.690041304 0 0 0 # h 483 34 4 0.100000 13.869889259 17.228136063 3.998366594 0 0 0 # h 484 34 4 0.100000 13.608166695 15.551076889 3.463472128 0 0 0 # h 485 34 10 -0.300000 10.151000023 16.024000168 2.937999964 0 0 0 # c3 486 34 4 0.100000 10.865941048 16.258329391 2.149300337 0 0 0 # h 487 34 4 0.100000 9.395269394 15.340338707 2.551244020 0 0 0 # h 488 34 4 0.100000 9.670580864 16.941936493 3.276658058 0 0 0 # h 489 35 11 -0.500000 14.855999947 16.493000031 6.535999775 0 0 0 # n 490 35 2 0.280000 15.087069511 15.531770706 6.246958256 0 0 0 # hn 491 35 3 0.120000 15.930000305 17.454000473 6.940999985 0 0 0 # ca 492 35 4 0.100000 15.448633194 18.412040710 7.137327194 0 0 0 # h 493 35 5 0.380000 16.913000107 17.549999237 5.818999767 0 0 0 # c' 494 35 6 -0.380000 17.097000122 16.659999847 4.969999790 0 0 0 # o' 495 35 7 -0.100000 16.621999741 16.995000839 8.284999847 0 0 0 # c1 496 35 4 0.100000 17.372821808 17.751832962 8.512095451 0 0 0 # h 497 35 12 -0.200000 17.360000610 15.651000023 8.067000389 0 0 0 # c2 498 35 4 0.100000 16.597890854 14.882443428 7.938127518 0 0 0 # h 499 35 4 0.100000 17.962522507 15.757192612 7.164896488 0 0 0 # h 500 35 10 -0.300000 15.592000008 16.974000931 9.434000015 0 0 0 # c3 501 35 4 0.100000 16.095645905 16.731447220 10.369737625 0 0 0 # h 502 35 4 0.100000 15.121275902 17.953468323 9.518616676 0 0 0 # h 503 35 4 0.100000 14.830537796 16.222230911 9.226348877 0 0 0 # h 504 35 10 -0.300000 18.298000336 15.206000328 9.218999863 0 0 0 # c3 505 35 4 0.100000 17.719526291 15.091951370 10.135765076 0 0 0 # h 506 35 4 0.100000 18.762899399 14.254055977 8.962544441 0 0 0 # h 507 35 4 0.100000 19.071800232 15.958778381 9.369535446 0 0 0 # h 508 36 11 -0.420000 17.663999557 18.669000626 5.806000233 0 0 0 # n 509 36 3 0.060000 18.635000229 18.861000061 4.737999916 0 0 0 # ca 510 36 4 0.100000 18.191711426 18.625682831 3.770414352 0 0 0 # h 511 36 12 0.060000 17.371000290 19.899999619 6.596000195 0 0 0 # c2 512 36 4 0.100000 17.637220383 19.770334244 7.645006180 0 0 0 # h 513 36 4 0.100000 16.312007904 20.154773712 6.554459572 0 0 0 # h 514 36 5 0.380000 19.924999237 18.041999817 4.948999882 0 0 0 # c' 515 36 6 -0.380000 20.593000412 17.742000580 3.944999933 0 0 0 # o' 516 36 12 -0.200000 18.944999695 20.364000320 4.782999992 0 0 0 # c2 517 36 4 0.100000 20.011636734 20.533958435 4.929625034 0 0 0 # h 518 36 4 0.100000 18.596609116 20.857370377 3.875635624 0 0 0 # h 519 36 12 -0.200000 18.238000870 20.937000275 5.907999992 0 0 0 # c2 520 36 4 0.100000 18.980670929 21.346309662 6.592840672 0 0 0 # h 521 36 4 0.100000 17.637973785 21.766929626 5.534794807 0 0 0 # h 522 37 11 -0.500000 20.172000885 17.729999542 6.217000008 0 0 0 # n 523 37 2 0.280000 19.520402908 17.994186401 6.969678879 0 0 0 # hn 524 37 17 0.020000 21.451999664 16.968999863 6.513000011 0 0 0 # cg 525 37 4 0.100000 22.220170975 17.196077347 5.773777485 0 0 0 # h 526 37 4 0.100000 21.806970596 17.180898666 7.521560192 0 0 0 # h 527 37 5 0.380000 21.142999649 15.477999687 6.427000046 0 0 0 # c' 528 37 6 -0.380000 20.138000488 15.022999763 5.877999783 0 0 0 # o' 529 38 11 -0.500000 22.055000305 14.701000214 7.032000065 0 0 0 # n 530 38 2 0.280000 22.826601028 15.162067413 7.534940720 0 0 0 # hn 531 38 3 0.120000 22.018999100 13.241999626 7.019999981 0 0 0 # ca 532 38 4 0.100000 21.118928909 12.994981766 6.457010269 0 0 0 # h 533 38 5 0.380000 21.944000244 12.628000259 8.395999908 0 0 0 # c' 534 38 6 -0.380000 21.868999481 11.387000084 8.435000420 0 0 0 # o' 535 38 10 -0.300000 23.246000290 12.696999550 6.275000095 0 0 0 # c3 536 38 4 0.100000 23.164216995 11.613998413 6.182674408 0 0 0 # h 537 38 4 0.100000 23.296331406 13.143034935 5.281710148 0 0 0 # h 538 38 4 0.100000 24.149721146 12.946521759 6.830985546 0 0 0 # h 539 39 11 -0.500000 21.893999100 13.435000420 9.435999870 0 0 0 # n 540 39 2 0.280000 21.824220657 14.451409340 9.284524918 0 0 0 # hn 541 39 3 0.120000 21.936000824 12.911000252 10.809000015 0 0 0 # ca 542 39 4 0.100000 22.114582062 11.836632729 10.764920235 0 0 0 # h 543 39 5 0.380000 20.614999771 13.190999985 11.520999908 0 0 0 # c' 544 39 6 -0.380000 20.357000351 14.317000389 11.947999954 0 0 0 # o' 545 39 7 -0.070000 23.131000519 13.600999832 11.593000412 0 0 0 # c1 546 39 4 0.100000 22.981323242 14.676721573 11.685302734 0 0 0 # h 547 39 8 -0.380000 24.284000397 13.401000023 10.708999634 0 0 0 # oh 548 39 9 0.350000 24.421899796 14.240586281 10.128500938 0 0 0 # ho 549 39 10 -0.300000 23.340000153 12.935000420 12.961999893 0 0 0 # c3 550 39 4 0.100000 24.219049454 13.362584114 13.444229126 0 0 0 # h 551 39 4 0.100000 22.463815689 13.106077194 13.587406158 0 0 0 # h 552 39 4 0.100000 23.485591888 11.863260269 12.826802254 0 0 0 # h 553 40 11 -0.500000 19.826999664 12.109999657 11.642000198 0 0 0 # n 554 40 2 0.280000 20.122940063 11.185415268 11.297814369 0 0 0 # hn 555 40 3 0.120000 18.503999710 12.312000275 12.298000336 0 0 0 # ca 556 40 4 0.100000 18.057098389 13.220839500 11.895023346 0 0 0 # h 557 40 5 0.380000 18.684000015 12.451000214 13.784000397 0 0 0 # c' 558 40 6 -0.380000 19.533000946 11.718000412 14.362000465 0 0 0 # o' 559 40 12 -0.300000 17.582000732 11.116999626 11.996000290 0 0 0 # c2 560 40 4 0.100000 18.086227417 10.251184464 12.425209045 0 0 0 # h 561 40 4 0.100000 16.700305939 11.271791458 12.617895126 0 0 0 # h 562 40 13 0.100000 17.198999405 10.928999901 10.237000465 0 0 0 # s1 563 41 11 -0.420000 17.879999161 13.265999794 14.425999641 0 0 0 # n 564 41 3 0.060000 17.923999786 13.420999527 15.876999855 0 0 0 # ca 565 41 4 0.100000 18.941534042 13.662834167 16.183986664 0 0 0 # h 566 41 12 0.060000 16.858999252 14.149999619 13.779000282 0 0 0 # c2 567 41 4 0.100000 16.215919495 13.587250710 13.102345467 0 0 0 # h 568 41 4 0.100000 17.329374313 14.943244934 13.197958946 0 0 0 # h 569 41 5 0.380000 17.392000198 12.206000328 16.593999863 0 0 0 # c' 570 41 6 -0.380000 16.652000427 11.368000031 16.033000946 0 0 0 # o' 571 41 12 -0.200000 17.076000214 14.657999992 16.145000458 0 0 0 # c2 572 41 4 0.100000 16.444255829 14.584781647 17.030233383 0 0 0 # h 573 41 4 0.100000 17.617696762 15.599854469 16.057970047 0 0 0 # h 574 41 12 -0.200000 16.097999573 14.689000130 14.996999741 0 0 0 # c2 575 41 4 0.100000 15.253420830 14.016077042 15.145191193 0 0 0 # h 576 41 4 0.100000 15.789084435 15.700772285 14.734343529 0 0 0 # h 577 42 11 -0.500000 17.728000641 12.123999596 17.884000778 0 0 0 # n 578 42 2 0.280000 18.268247604 12.885299683 18.319267273 0 0 0 # hn 579 42 17 0.020000 17.333999634 10.956000328 18.690999985 0 0 0 # cg 580 42 4 0.100000 17.766984940 10.084270477 18.200376511 0 0 0 # h 581 42 4 0.100000 17.761390686 11.109748840 19.681858063 0 0 0 # h 582 42 5 0.380000 15.875000000 10.687999725 18.871000290 0 0 0 # c' 583 42 6 -0.380000 15.434000015 9.550000191 19.166000366 0 0 0 # o' 584 43 11 -0.500000 15.036000252 11.746999741 18.715000153 0 0 0 # n 585 43 2 0.280000 15.424054146 12.679033279 18.510971069 0 0 0 # hn 586 43 3 0.120000 13.564000130 11.572999954 18.836000443 0 0 0 # ca 587 43 4 0.100000 13.474464417 10.696401596 19.477605820 0 0 0 # h 588 43 5 0.380000 12.935999870 11.227000237 17.469999313 0 0 0 # c' 589 43 6 -0.380000 11.720000267 11.039999962 17.427999496 0 0 0 # o' 590 43 12 -0.200000 12.932999611 12.737000465 19.579999924 0 0 0 # c2 591 43 4 0.100000 11.860553741 12.547567368 19.625556946 0 0 0 # h 592 43 4 0.100000 13.367670059 12.754883766 20.579420090 0 0 0 # h 593 43 5 0.380000 13.140000343 14.093999863 18.958000183 0 0 0 # c' 594 43 6 -0.350000 14.109000206 14.303000450 18.211999893 0 0 0 # o' 595 43 8 -0.380000 12.267000198 14.963000298 19.264999390 0 0 0 # oh 596 43 9 0.350000 12.695192337 15.899699211 19.252908707 0 0 0 # ho 597 44 11 -0.500000 13.725000381 11.173999786 16.424999237 0 0 0 # n 598 44 2 0.280000 14.713005066 11.441411018 16.540052414 0 0 0 # hn 599 44 3 0.120000 13.256999969 10.744999886 15.081000328 0 0 0 # ca 600 44 4 0.100000 12.264418602 10.301728249 15.160951614 0 0 0 # h 601 44 5 0.380000 14.274999619 9.687000275 14.612000465 0 0 0 # c' 602 44 6 -0.380000 14.930000305 9.862000465 13.567999840 0 0 0 # o' 603 44 12 -0.200000 13.199999809 11.913999557 14.071000099 0 0 0 # c2 604 44 4 0.100000 14.121270180 12.493051529 14.134719849 0 0 0 # h 605 44 4 0.100000 13.091276169 11.516075134 13.062071800 0 0 0 # h 606 44 16 0.000000 12.000000000 12.819000244 14.399000168 0 0 0 # cp 607 44 16 -0.100000 12.119000435 13.852999687 15.331999779 0 0 0 # cp 608 44 4 0.100000 13.067806244 14.011770248 15.844503403 0 0 0 # h 609 44 16 -0.100000 10.774999619 12.616999626 13.762000084 0 0 0 # cp 610 44 4 0.100000 10.673528671 11.813380241 13.032616615 0 0 0 # h 611 44 16 -0.100000 11.045000076 14.675000191 15.609999657 0 0 0 # cp 612 44 4 0.100000 11.163392067 15.500525475 16.311847687 0 0 0 # h 613 44 16 -0.100000 9.675999641 13.432999611 14.048000336 0 0 0 # cp 614 44 4 0.100000 8.726944923 13.273748398 13.536108017 0 0 0 # h 615 44 16 0.030000 9.802000046 14.456000328 14.996000290 0 0 0 # cp 616 44 8 -0.380000 8.739999771 15.265000343 15.269000053 0 0 0 # oh 617 44 9 0.350000 9.048466682 16.247716904 15.272980690 0 0 0 # ho 618 45 11 -0.500000 14.342000008 8.640000343 15.421999931 0 0 0 # n 619 45 2 0.280000 13.638368607 8.505084991 16.162000656 0 0 0 # hn 620 45 3 0.120000 15.444999695 7.666999817 15.246000290 0 0 0 # ca 621 45 4 0.100000 16.332574844 8.216528893 14.932426453 0 0 0 # h 622 45 5 0.380000 15.170999527 6.532999992 14.279999733 0 0 0 # c' 623 45 6 -0.380000 16.093000412 5.704999924 14.038999557 0 0 0 # o' 624 45 10 -0.300000 15.680000305 7.098999977 16.681999207 0 0 0 # c3 625 45 4 0.100000 16.535034180 6.423069000 16.670495987 0 0 0 # h 626 45 4 0.100000 15.876356125 7.920741558 17.370683670 0 0 0 # h 627 45 4 0.100000 14.792826653 6.556271553 17.008296967 0 0 0 # h 628 46 11 -0.500000 13.965999603 6.501999855 13.739000320 0 0 0 # n 629 46 2 0.280000 13.318986893 7.281283855 13.926057816 0 0 0 # hn 630 46 3 0.120000 13.512000084 5.394999981 12.878000259 0 0 0 # ca 631 46 4 0.100000 14.292015076 4.641647816 12.988171577 0 0 0 # h 632 46 18 0.140000 13.310999870 5.853000164 11.454999924 0 0 0 # c- 633 46 19 -0.570000 13.732999802 6.928999901 11.026000023 0 0 0 # o- 634 46 19 -0.570000 12.703000069 4.973000050 10.746000290 0 0 0 # o- 635 46 12 -0.200000 12.265999794 4.769000053 13.501000404 0 0 0 # c2 636 46 4 0.100000 11.471806526 5.515164375 13.476576805 0 0 0 # h 637 46 4 0.100000 11.959742546 3.937092304 12.866779327 0 0 0 # h 638 46 5 0.380000 12.538000107 4.303999901 14.921999931 0 0 0 # c' 639 46 6 -0.380000 11.982000351 4.848999977 15.885999680 0 0 0 # o' 640 46 15 -0.560000 13.406999588 3.298000097 15.015000343 0 0 0 # n2 641 46 2 0.280000 13.826193810 2.899175167 14.162875175 0 0 0 # hn 642 46 2 0.280000 13.659525871 2.919377804 15.938999176 0 0 0 # hn Bonds 1 1 1 5 2 2 1 3 3 2 1 4 4 2 1 2 5 3 5 7 6 4 5 9 7 5 5 6 8 6 7 8 9 7 7 17 10 8 9 13 11 9 9 11 12 10 10 9 13 11 11 12 14 12 14 13 15 12 15 13 16 12 16 13 17 13 19 17 18 14 18 17 19 3 19 21 20 4 19 23 21 5 19 20 22 6 21 22 23 7 21 31 24 8 23 27 25 9 23 25 26 10 24 23 27 11 25 26 28 12 28 27 29 12 29 27 30 12 30 27 31 13 33 31 32 14 32 31 33 3 33 35 34 15 33 37 35 5 33 34 36 6 35 36 37 7 35 41 38 16 37 40 39 17 38 37 40 17 39 37 41 18 40 562 42 13 43 41 43 14 42 41 44 3 43 45 45 15 43 47 46 5 43 44 47 6 45 46 48 7 45 51 49 16 47 50 50 17 48 47 51 17 49 47 52 18 50 450 53 13 52 51 54 19 51 54 55 3 52 57 56 15 52 59 57 5 52 53 58 20 54 62 59 17 55 54 60 17 56 54 61 6 57 58 62 7 57 65 63 20 59 62 64 17 60 59 65 17 61 59 66 17 63 62 67 17 64 62 68 13 67 65 69 14 66 65 70 3 67 69 71 15 67 71 72 5 67 68 73 6 69 70 74 7 69 76 75 21 74 71 76 17 72 71 77 17 73 71 78 11 74 75 79 13 78 76 80 14 77 76 81 3 78 80 82 4 78 82 83 5 78 79 84 6 80 81 85 7 80 95 86 8 82 87 87 22 82 84 88 10 83 82 89 23 91 84 90 17 85 84 91 17 86 84 92 12 88 87 93 12 89 87 94 12 90 87 95 12 92 91 96 12 93 91 97 12 94 91 98 13 97 95 99 14 96 95 100 3 97 99 101 4 97 101 102 5 97 98 103 6 99 100 104 7 99 111 105 8 101 103 106 8 101 107 107 10 102 101 108 12 104 103 109 12 105 103 110 12 106 103 111 12 108 107 112 12 109 107 113 12 110 107 114 13 113 111 115 14 112 111 116 3 113 115 117 24 113 117 118 5 113 114 119 6 115 116 120 7 115 121 121 12 118 117 122 12 119 117 123 12 120 117 124 13 123 121 125 14 122 121 126 3 123 125 127 15 123 127 128 5 123 124 129 6 125 126 130 7 125 144 131 20 127 130 132 17 128 127 133 17 129 127 134 20 130 133 135 17 131 130 136 17 132 130 137 19 136 133 138 17 134 133 139 17 135 133 140 25 136 137 141 26 137 138 142 26 137 141 143 27 139 138 144 27 140 138 145 27 142 141 146 27 143 141 147 13 146 144 148 14 145 144 149 3 146 148 150 15 146 150 151 5 146 147 152 6 148 149 153 7 148 155 154 21 153 150 155 17 151 150 156 17 152 150 157 11 153 154 158 13 157 155 159 14 156 155 160 3 157 159 161 15 157 161 162 5 157 158 163 6 159 160 164 7 159 169 165 28 164 161 166 17 162 161 167 17 163 161 168 6 164 165 169 29 164 166 170 27 167 166 171 27 168 166 172 13 171 169 173 14 170 169 174 3 171 173 175 15 171 175 176 5 171 172 177 6 173 174 178 7 173 189 179 30 175 178 180 17 176 175 181 17 177 175 182 31 178 179 183 31 178 181 184 31 179 183 185 32 180 179 186 31 181 185 187 32 182 181 188 31 183 187 189 32 184 183 190 31 185 187 191 32 186 185 192 32 188 187 193 13 191 189 194 14 190 189 195 3 191 193 196 15 191 195 197 5 191 192 198 6 193 194 199 7 193 203 200 28 198 195 201 17 196 195 202 17 197 195 203 6 198 199 204 29 198 200 205 27 201 200 206 27 202 200 207 13 205 203 208 14 204 203 209 3 205 207 210 4 205 209 211 5 205 206 212 6 207 208 213 7 207 219 214 8 209 211 215 8 209 215 216 10 210 209 217 12 212 211 218 12 213 211 219 12 214 211 220 12 216 215 221 12 217 215 222 12 218 215 223 13 221 219 224 14 220 219 225 3 221 223 226 15 221 225 227 5 221 222 228 6 223 224 229 7 223 229 230 16 225 228 231 17 226 225 232 17 227 225 233 18 228 374 234 13 231 229 235 14 230 229 236 3 231 233 237 15 231 235 238 5 231 232 239 6 233 234 240 7 233 252 241 20 235 238 242 17 236 235 243 17 237 235 244 20 238 241 245 17 239 238 246 17 240 238 247 19 244 241 248 17 242 241 249 17 243 241 250 25 244 245 251 26 245 246 252 26 245 249 253 27 247 246 254 27 248 246 255 27 250 249 256 27 251 249 257 13 254 252 258 14 253 252 259 3 254 256 260 15 254 258 261 5 254 255 262 6 256 257 263 7 256 271 264 22 261 258 265 17 259 258 266 17 260 258 267 8 261 263 268 8 261 267 269 10 262 261 270 12 264 263 271 12 265 263 272 12 266 263 273 12 268 267 274 12 269 267 275 12 270 267 276 13 272 271 277 19 271 274 278 3 272 277 279 15 272 279 280 5 272 273 281 20 274 282 282 17 275 274 283 17 276 274 284 6 277 278 285 7 277 285 286 20 279 282 287 17 280 279 288 17 281 279 289 17 283 282 290 17 284 282 291 33 285 287 292 14 286 285 293 34 290 287 294 35 288 287 295 35 289 287 296 6 290 291 297 7 290 292 298 13 294 292 299 14 293 292 300 3 294 296 301 4 294 298 302 5 294 295 303 6 296 297 304 7 296 306 305 8 298 302 306 9 298 300 307 10 299 298 308 11 300 301 309 12 303 302 310 12 304 302 311 12 305 302 312 13 307 306 313 19 306 309 314 3 307 312 315 15 307 314 316 5 307 308 317 20 309 317 318 17 310 309 319 17 311 309 320 6 312 313 321 7 312 320 322 20 314 317 323 17 315 314 324 17 316 314 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14 386 385 394 3 387 389 395 4 387 391 396 5 387 388 397 6 389 390 398 7 389 399 399 8 391 395 400 9 391 393 401 10 392 391 402 11 393 394 403 12 396 395 404 12 397 395 405 12 398 395 406 13 401 399 407 14 400 399 408 3 401 403 409 15 401 405 410 5 401 402 411 6 403 404 412 7 403 420 413 30 405 408 414 17 406 405 415 17 407 405 416 31 408 409 417 31 408 411 418 31 409 413 419 32 410 409 420 31 411 415 421 32 412 411 422 31 413 417 423 32 414 413 424 31 415 417 425 32 416 415 426 37 418 417 427 11 418 419 428 13 422 420 429 14 421 420 430 3 422 424 431 4 422 426 432 5 422 423 433 6 424 425 434 7 424 434 435 8 426 430 436 9 426 428 437 10 427 426 438 11 428 429 439 12 431 430 440 12 432 430 441 12 433 430 442 33 434 436 443 14 435 434 444 34 439 436 445 35 437 436 446 35 438 436 447 6 439 440 448 7 439 441 449 13 443 441 450 14 442 441 451 3 443 445 452 15 443 447 453 5 443 444 454 6 445 446 455 7 445 451 456 16 447 450 457 17 448 447 458 17 449 447 459 13 453 451 460 14 452 451 461 3 453 455 462 4 453 457 463 5 453 454 464 6 455 456 465 7 455 470 466 8 457 462 467 22 457 459 468 10 458 457 469 23 466 459 470 17 460 459 471 17 461 459 472 12 463 462 473 12 464 462 474 12 465 462 475 12 467 466 476 12 468 466 477 12 469 466 478 13 472 470 479 14 471 470 480 3 472 474 481 4 472 476 482 5 472 473 483 6 474 475 484 7 474 489 485 8 476 481 486 22 476 478 487 10 477 476 488 23 485 478 489 17 479 478 490 17 480 478 491 12 482 481 492 12 483 481 493 12 484 481 494 12 486 485 495 12 487 485 496 12 488 485 497 13 491 489 498 14 490 489 499 3 491 493 500 4 491 495 501 5 491 492 502 6 493 494 503 7 493 508 504 8 495 500 505 22 495 497 506 10 496 495 507 23 504 497 508 17 498 497 509 17 499 497 510 12 501 500 511 12 502 500 512 12 503 500 513 12 505 504 514 12 506 504 515 12 507 504 516 13 509 508 517 19 508 511 518 3 509 514 519 15 509 516 520 5 509 510 521 20 511 519 522 17 512 511 523 17 513 511 524 6 514 515 525 7 514 522 526 20 516 519 527 17 517 516 528 17 518 516 529 17 520 519 530 17 521 519 531 33 522 524 532 14 523 522 533 34 527 524 534 35 525 524 535 35 526 524 536 6 527 528 537 7 527 529 538 13 531 529 539 14 530 529 540 3 531 533 541 24 531 535 542 5 531 532 543 6 533 534 544 7 533 539 545 12 536 535 546 12 537 535 547 12 538 535 548 13 541 539 549 14 540 539 550 3 541 543 551 4 541 545 552 5 541 542 553 6 543 544 554 7 543 553 555 8 545 549 556 9 545 547 557 10 546 545 558 11 547 548 559 12 550 549 560 12 551 549 561 12 552 549 562 13 555 553 563 14 554 553 564 3 555 557 565 15 555 559 566 5 555 556 567 6 557 558 568 7 557 563 569 16 559 562 570 17 560 559 571 17 561 559 572 13 564 563 573 19 563 566 574 3 564 569 575 15 564 571 576 5 564 565 577 20 566 574 578 17 567 566 579 17 568 566 580 6 569 570 581 7 569 577 582 20 571 574 583 17 572 571 584 17 573 571 585 17 575 574 586 17 576 574 587 33 577 579 588 14 578 577 589 34 582 579 590 35 580 579 591 35 581 579 592 6 582 583 593 7 582 584 594 13 586 584 595 14 585 584 596 3 586 588 597 15 586 590 598 5 586 587 599 6 588 589 600 7 588 597 601 28 593 590 602 17 591 590 603 17 592 590 604 6 593 594 605 36 593 595 606 11 595 596 607 13 599 597 608 14 598 597 609 3 599 601 610 15 599 603 611 5 599 600 612 6 601 602 613 7 601 618 614 30 603 606 615 17 604 603 616 17 605 603 617 31 606 607 618 31 606 609 619 31 607 611 620 32 608 607 621 31 609 613 622 32 610 609 623 31 611 615 624 32 612 611 625 31 613 615 626 32 614 613 627 37 616 615 628 11 616 617 629 13 620 618 630 14 619 618 631 3 620 622 632 24 620 624 633 5 620 621 634 6 622 623 635 7 622 628 636 12 625 624 637 12 626 624 638 12 627 624 639 13 630 628 640 14 629 628 641 38 630 632 642 15 630 635 643 5 630 631 644 39 632 633 645 39 632 634 646 28 638 635 647 17 636 635 648 17 637 635 649 6 638 639 650 29 638 640 651 27 641 640 652 27 642 640 Angles 1 1 3 1 5 2 1 4 1 5 3 1 2 1 5 4 2 3 1 4 5 2 3 1 2 6 2 4 1 2 7 3 7 5 9 8 4 1 5 7 9 5 6 5 7 10 6 1 5 9 11 7 6 5 9 12 8 1 5 6 13 9 5 7 8 14 10 8 7 17 15 11 5 7 17 16 12 11 9 13 17 13 5 9 13 18 14 10 9 13 19 15 5 9 11 20 16 10 9 11 21 17 5 9 10 22 18 9 11 12 23 19 14 13 9 24 19 15 13 9 25 19 16 13 9 26 20 14 13 15 27 20 14 13 16 28 20 15 13 16 29 21 19 17 7 30 22 18 17 19 31 23 18 17 7 32 3 21 19 23 33 24 21 19 17 34 5 20 19 21 35 25 23 19 17 36 7 20 19 23 37 26 20 19 17 38 9 19 21 22 39 10 22 21 31 40 11 19 21 31 41 12 25 23 27 42 13 19 23 27 43 14 24 23 27 44 15 19 23 25 45 16 24 23 25 46 17 19 23 24 47 18 23 25 26 48 19 28 27 23 49 19 29 27 23 50 19 30 27 23 51 20 28 27 29 52 20 28 27 30 53 20 29 27 30 54 21 33 31 21 55 22 32 31 33 56 23 32 31 21 57 27 35 33 37 58 24 35 33 31 59 5 34 33 35 60 28 31 33 37 61 29 34 33 37 62 26 34 33 31 63 9 33 35 36 64 10 36 35 41 65 11 33 35 41 66 30 33 37 40 67 31 38 37 40 68 31 39 37 40 69 32 33 37 38 70 32 33 37 39 71 33 38 37 39 72 34 37 40 562 73 21 43 41 35 74 22 42 41 43 75 23 42 41 35 76 27 45 43 47 77 24 45 43 41 78 5 44 43 45 79 28 41 43 47 80 29 44 43 47 81 26 44 43 41 82 9 43 45 46 83 10 46 45 51 84 11 43 45 51 85 30 43 47 50 86 31 48 47 50 87 31 49 47 50 88 32 43 47 48 89 32 43 47 49 90 33 48 47 49 91 34 47 50 450 92 35 52 51 54 93 21 52 51 45 94 36 45 51 54 95 27 57 52 59 96 24 57 52 51 97 5 53 52 57 98 28 51 52 59 99 29 53 52 59 100 26 53 52 51 101 37 51 54 62 102 38 55 54 51 103 38 56 54 51 104 39 55 54 62 105 39 56 54 62 106 33 55 54 56 107 9 52 57 58 108 10 58 57 65 109 11 52 57 65 110 40 52 59 62 111 39 60 59 62 112 39 61 59 62 113 32 52 59 60 114 32 52 59 61 115 33 60 59 61 116 41 54 62 59 117 39 63 62 54 118 39 64 62 54 119 39 63 62 59 120 39 64 62 59 121 33 63 62 64 122 21 67 65 57 123 22 66 65 67 124 23 66 65 57 125 27 69 67 71 126 24 69 67 65 127 5 68 67 69 128 28 65 67 71 129 29 68 67 71 130 26 68 67 65 131 9 67 69 70 132 10 70 69 76 133 11 67 69 76 134 42 67 71 74 135 43 72 71 74 136 43 73 71 74 137 32 67 71 72 138 32 67 71 73 139 33 72 71 73 140 44 75 74 71 141 21 78 76 69 142 22 77 76 78 143 23 77 76 69 144 3 80 78 82 145 24 80 78 76 146 5 79 78 80 147 25 82 78 76 148 7 79 78 82 149 26 79 78 76 150 9 78 80 81 151 10 81 80 95 152 11 78 80 95 153 45 87 82 84 154 13 78 82 87 155 14 83 82 87 156 46 78 82 84 157 47 83 82 84 158 17 78 82 83 159 48 82 84 91 160 49 85 84 91 161 49 86 84 91 162 50 85 84 82 163 50 86 84 82 164 33 85 84 86 165 19 88 87 82 166 19 89 87 82 167 19 90 87 82 168 20 88 87 89 169 20 88 87 90 170 20 89 87 90 171 51 92 91 84 172 51 93 91 84 173 51 94 91 84 174 20 92 91 93 175 20 92 91 94 176 20 93 91 94 177 21 97 95 80 178 22 96 95 97 179 23 96 95 80 180 3 99 97 101 181 24 99 97 95 182 5 98 97 99 183 25 101 97 95 184 7 98 97 101 185 26 98 97 95 186 9 97 99 100 187 10 100 99 111 188 11 97 99 111 189 52 103 101 107 190 13 97 101 103 191 14 102 101 103 192 13 97 101 107 193 14 102 101 107 194 17 97 101 102 195 19 104 103 101 196 19 105 103 101 197 19 106 103 101 198 20 104 103 105 199 20 104 103 106 200 20 105 103 106 201 19 108 107 101 202 19 109 107 101 203 19 110 107 101 204 20 108 107 109 205 20 108 107 110 206 20 109 107 110 207 21 113 111 99 208 22 112 111 113 209 23 112 111 99 210 53 115 113 117 211 24 115 113 111 212 5 114 113 115 213 54 117 113 111 214 55 114 113 117 215 26 114 113 111 216 9 113 115 116 217 10 116 115 121 218 11 113 115 121 219 56 113 117 118 220 56 113 117 119 221 56 113 117 120 222 20 118 117 119 223 20 118 117 120 224 20 119 117 120 225 21 123 121 115 226 22 122 121 123 227 23 122 121 115 228 27 125 123 127 229 24 125 123 121 230 5 124 123 125 231 28 121 123 127 232 29 124 123 127 233 26 124 123 121 234 9 123 125 126 235 10 126 125 144 236 11 123 125 144 237 40 123 127 130 238 39 128 127 130 239 39 129 127 130 240 32 123 127 128 241 32 123 127 129 242 33 128 127 129 243 41 133 130 127 244 39 131 130 133 245 39 132 130 133 246 39 131 130 127 247 39 132 130 127 248 33 131 130 132 249 37 136 133 130 250 38 134 133 136 251 38 135 133 136 252 39 134 133 130 253 39 135 133 130 254 33 134 133 135 255 57 133 136 137 256 58 138 137 141 257 59 136 137 138 258 59 136 137 141 259 60 139 138 137 260 60 140 138 137 261 61 139 138 140 262 60 142 141 137 263 60 143 141 137 264 61 142 141 143 265 21 146 144 125 266 22 145 144 146 267 23 145 144 125 268 27 148 146 150 269 24 148 146 144 270 5 147 146 148 271 28 144 146 150 272 29 147 146 150 273 26 147 146 144 274 9 146 148 149 275 10 149 148 155 276 11 146 148 155 277 42 146 150 153 278 43 151 150 153 279 43 152 150 153 280 32 146 150 151 281 32 146 150 152 282 33 151 150 152 283 44 154 153 150 284 21 157 155 148 285 22 156 155 157 286 23 156 155 148 287 27 159 157 161 288 24 159 157 155 289 5 158 157 159 290 28 155 157 161 291 29 158 157 161 292 26 158 157 155 293 9 157 159 160 294 10 160 159 169 295 11 157 159 169 296 62 157 161 164 297 63 162 161 164 298 63 163 161 164 299 32 157 161 162 300 32 157 161 163 301 33 162 161 163 302 64 165 164 166 303 65 165 164 161 304 66 161 164 166 305 67 167 166 164 306 67 168 166 164 307 61 167 166 168 308 21 171 169 159 309 22 170 169 171 310 23 170 169 159 311 27 173 171 175 312 24 173 171 169 313 5 172 171 173 314 28 169 171 175 315 29 172 171 175 316 26 172 171 169 317 9 171 173 174 318 10 174 173 189 319 11 171 173 189 320 68 171 175 178 321 69 176 175 178 322 69 177 175 178 323 32 171 175 176 324 32 171 175 177 325 33 176 175 177 326 70 179 178 181 327 71 175 178 179 328 71 175 178 181 329 70 183 179 178 330 72 180 179 183 331 72 180 179 178 332 70 178 181 185 333 72 182 181 178 334 72 182 181 185 335 70 187 183 179 336 72 184 183 187 337 72 184 183 179 338 70 181 185 187 339 72 186 185 181 340 72 186 185 187 341 70 185 187 183 342 72 188 187 185 343 72 188 187 183 344 21 191 189 173 345 22 190 189 191 346 23 190 189 173 347 27 193 191 195 348 24 193 191 189 349 5 192 191 193 350 28 189 191 195 351 29 192 191 195 352 26 192 191 189 353 9 191 193 194 354 10 194 193 203 355 11 191 193 203 356 62 191 195 198 357 63 196 195 198 358 63 197 195 198 359 32 191 195 196 360 32 191 195 197 361 33 196 195 197 362 64 199 198 200 363 65 199 198 195 364 66 195 198 200 365 67 201 200 198 366 67 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1152 56 620 624 625 1153 56 620 624 626 1154 56 620 624 627 1155 20 625 624 626 1156 20 625 624 627 1157 20 626 624 627 1158 21 630 628 622 1159 22 629 628 630 1160 23 629 628 622 1161 88 635 630 632 1162 89 628 630 632 1163 90 631 630 632 1164 28 628 630 635 1165 29 631 630 635 1166 26 631 630 628 1167 91 633 632 634 1168 92 630 632 633 1169 92 630 632 634 1170 62 630 635 638 1171 63 636 635 638 1172 63 637 635 638 1173 32 630 635 636 1174 32 630 635 637 1175 33 636 635 637 1176 64 639 638 640 1177 65 639 638 635 1178 66 635 638 640 1179 67 641 640 638 1180 67 642 640 638 1181 61 641 640 642 Dihedrals 1 1 3 1 5 7 2 2 3 1 5 9 3 3 3 1 5 6 4 1 4 1 5 7 5 2 4 1 5 9 6 3 4 1 5 6 7 1 2 1 5 7 8 2 2 1 5 9 9 3 2 1 5 6 10 4 9 5 7 8 11 5 9 5 7 17 12 6 1 5 7 8 13 7 1 5 7 17 14 8 6 5 7 8 15 9 6 5 7 17 16 10 7 5 9 13 17 11 7 5 9 11 18 12 7 5 9 10 19 13 1 5 9 13 20 14 1 5 9 11 21 15 1 5 9 10 22 16 6 5 9 13 23 17 6 5 9 11 24 18 6 5 9 10 25 19 8 7 17 19 26 20 8 7 17 18 27 21 5 7 17 19 28 22 5 7 17 18 29 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86 35 31 33 35 36 87 36 31 33 35 41 88 8 34 33 35 36 89 9 34 33 35 41 90 44 35 33 37 40 91 45 35 33 37 38 92 45 35 33 37 39 93 46 31 33 37 40 94 47 31 33 37 38 95 47 31 33 37 39 96 48 34 33 37 40 97 49 34 33 37 38 98 49 34 33 37 39 99 19 36 35 41 43 100 20 36 35 41 42 101 21 33 35 41 43 102 22 33 35 41 42 103 50 33 37 40 562 104 51 38 37 40 562 105 51 39 37 40 562 106 52 37 40 562 559 107 29 45 43 41 35 108 40 47 43 41 35 109 31 44 43 41 35 110 32 45 43 41 42 111 41 47 43 41 42 112 34 44 43 41 42 113 42 47 43 45 46 114 43 47 43 45 51 115 35 41 43 45 46 116 36 41 43 45 51 117 8 44 43 45 46 118 9 44 43 45 51 119 44 45 43 47 50 120 45 45 43 47 48 121 45 45 43 47 49 122 46 41 43 47 50 123 47 41 43 47 48 124 47 41 43 47 49 125 48 44 43 47 50 126 49 44 43 47 48 127 49 44 43 47 49 128 19 46 45 51 52 129 53 46 45 51 54 130 21 43 45 51 52 131 54 43 45 51 54 132 50 43 47 50 450 133 51 48 47 50 450 134 51 49 47 50 450 135 52 47 50 450 447 136 55 57 52 51 54 137 56 59 52 51 54 138 57 53 52 51 54 139 29 57 52 51 45 140 40 59 52 51 45 141 31 53 52 51 45 142 58 52 51 54 62 143 59 52 51 54 55 144 59 52 51 54 56 145 60 45 51 54 62 146 61 45 51 54 55 147 61 45 51 54 56 148 42 59 52 57 58 149 43 59 52 57 65 150 35 51 52 57 58 151 36 51 52 57 65 152 8 53 52 57 58 153 9 53 52 57 65 154 62 57 52 59 62 155 45 57 52 59 60 156 45 57 52 59 61 157 63 51 52 59 62 158 47 51 52 59 60 159 47 51 52 59 61 160 64 53 52 59 62 161 49 53 52 59 60 162 49 53 52 59 61 163 65 51 54 62 59 164 66 63 62 54 51 165 66 64 62 54 51 166 67 55 54 62 59 167 68 55 54 62 63 168 68 55 54 62 64 169 67 56 54 62 59 170 68 56 54 62 63 171 68 56 54 62 64 172 19 58 57 65 67 173 20 58 57 65 66 174 21 52 57 65 67 175 22 52 57 65 66 176 69 52 59 62 54 177 70 52 59 62 63 178 70 52 59 62 64 179 67 60 59 62 54 180 68 60 59 62 63 181 68 60 59 62 64 182 67 61 59 62 54 183 68 61 59 62 63 184 68 61 59 62 64 185 29 69 67 65 57 186 40 71 67 65 57 187 31 68 67 65 57 188 32 69 67 65 66 189 41 71 67 65 66 190 34 68 67 65 66 191 42 71 67 69 70 192 43 71 67 69 76 193 35 65 67 69 70 194 36 65 67 69 76 195 8 68 67 69 70 196 9 68 67 69 76 197 71 69 67 71 74 198 45 69 67 71 72 199 45 69 67 71 73 200 72 65 67 71 74 201 47 65 67 71 72 202 47 65 67 71 73 203 73 68 67 71 74 204 49 68 67 71 72 205 49 68 67 71 73 206 19 70 69 76 78 207 20 70 69 76 77 208 21 67 69 76 78 209 22 67 69 76 77 210 74 75 74 71 67 211 75 75 74 71 72 212 75 75 74 71 73 213 29 80 78 76 69 214 30 82 78 76 69 215 31 79 78 76 69 216 32 80 78 76 77 217 33 82 78 76 77 218 34 79 78 76 77 219 4 82 78 80 81 220 5 82 78 80 95 221 35 76 78 80 81 222 36 76 78 80 95 223 8 79 78 80 81 224 9 79 78 80 95 225 10 80 78 82 87 226 76 80 78 82 84 227 12 80 78 82 83 228 37 76 78 82 87 229 77 76 78 82 84 230 39 76 78 82 83 231 16 79 78 82 87 232 78 79 78 82 84 233 18 79 78 82 83 234 19 81 80 95 97 235 20 81 80 95 96 236 21 78 80 95 97 237 22 78 80 95 96 238 79 84 82 87 88 239 79 84 82 87 89 240 79 84 82 87 90 241 24 78 82 87 88 242 24 78 82 87 89 243 24 78 82 87 90 244 25 83 82 87 88 245 25 83 82 87 89 246 25 83 82 87 90 247 80 87 82 84 91 248 81 87 82 84 85 249 81 87 82 84 86 250 82 78 82 84 91 251 83 78 82 84 85 252 83 78 82 84 86 253 84 83 82 84 91 254 85 83 82 84 85 255 85 83 82 84 86 256 86 92 91 84 82 257 86 93 91 84 82 258 86 94 91 84 82 259 87 92 91 84 85 260 87 93 91 84 85 261 87 94 91 84 85 262 87 92 91 84 86 263 87 93 91 84 86 264 87 94 91 84 86 265 29 99 97 95 80 266 30 101 97 95 80 267 31 98 97 95 80 268 32 99 97 95 96 269 33 101 97 95 96 270 34 98 97 95 96 271 4 101 97 99 100 272 5 101 97 99 111 273 35 95 97 99 100 274 36 95 97 99 111 275 8 98 97 99 100 276 9 98 97 99 111 277 10 99 97 101 103 278 10 99 97 101 107 279 12 99 97 101 102 280 37 95 97 101 103 281 37 95 97 101 107 282 39 95 97 101 102 283 16 98 97 101 103 284 16 98 97 101 107 285 18 98 97 101 102 286 19 100 99 111 113 287 20 100 99 111 112 288 21 97 99 111 113 289 22 97 99 111 112 290 88 107 101 103 104 291 88 107 101 103 105 292 88 107 101 103 106 293 24 97 101 103 104 294 24 97 101 103 105 295 24 97 101 103 106 296 25 102 101 103 104 297 25 102 101 103 105 298 25 102 101 103 106 299 88 103 101 107 108 300 88 103 101 107 109 301 88 103 101 107 110 302 24 97 101 107 108 303 24 97 101 107 109 304 24 97 101 107 110 305 25 102 101 107 108 306 25 102 101 107 109 307 25 102 101 107 110 308 29 115 113 111 99 309 89 117 113 111 99 310 31 114 113 111 99 311 32 115 113 111 112 312 90 117 113 111 112 313 34 114 113 111 112 314 91 117 113 115 116 315 92 117 113 115 121 316 35 111 113 115 116 317 36 111 113 115 121 318 8 114 113 115 116 319 9 114 113 115 121 320 93 115 113 117 118 321 93 115 113 117 119 322 93 115 113 117 120 323 94 111 113 117 118 324 94 111 113 117 119 325 94 111 113 117 120 326 95 114 113 117 118 327 95 114 113 117 119 328 95 114 113 117 120 329 19 116 115 121 123 330 20 116 115 121 122 331 21 113 115 121 123 332 22 113 115 121 122 333 29 125 123 121 115 334 40 127 123 121 115 335 31 124 123 121 115 336 32 125 123 121 122 337 41 127 123 121 122 338 34 124 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