AMS 2021.106 r99350 2021-12-03 2023-06-28T11:41:50.000 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 Becke88 Perdew86 5818.457610 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VWN Restricted Restricted DFT VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms P -0.4740766369635987 0.07111773784373608 -2.1632277471807 W -0.7386712536906621 2.922157795476665 -4.322983991165821 W -0.04573925518424381 -2.622215124793843 0.1949302956119346 W 1.867762573076206 -1.456385172814016 -4.412852593167559 W 2.735291536355283 -0.8456320484346095 -0.7950951336781867 W -0.9153534607957764 -3.26373206609306 -3.423663240984059 W -3.764942724576589 0.9826621432881184 -3.256704632193831 W -3.429124380136604 -1.677161999414629 -1.101081082567648 W -1.262499395702386 -0.591596985616718 -5.598644705832394 W 2.373850468045815 2.055725782435841 -3.143984885781072 O 0.08105213881308024 1.464420566751788 -2.588670821480979 O -2.002132681135272 0.1251314825776149 -1.86073460318448 O 0.3288999259637204 -0.5274910265068502 -0.9700653303278451 O -0.2740160753533123 -0.9165293765422493 -3.413915444915153 O -2.860469362636389 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152.912543 153.011921 153.260344 153.401107 153.578986 153.779462 153.883246 154.016814 154.179273 154.267075 154.423015 154.584727 154.777828 154.868113 154.904925 155.089245 155.299338 155.412258 155.704794 155.737001 155.813161 155.885729 155.967295 156.212132 156.326275 156.352678 156.504371 156.551140 156.637248 156.716492 156.818877 156.964331 157.167907 157.350837 157.449898 157.479547 157.717610 157.754171 157.862977 158.010615 158.104537 158.120301 158.179118 158.271455 158.364456 158.503669 158.668091 158.784315 158.883727 159.074249 159.079746 159.178842 159.427037 159.539780 159.586435 159.708990 159.798314 159.964197 160.054752 160.184882 160.421133 160.527339 160.795086 160.955124 161.130295 161.366058 161.442928 161.679865 161.873101 162.128427 162.280168 162.511580 162.933840 162.967176 163.390916 163.506904 164.260138 164.589922 164.833030 165.153240 165.510894 166.046882 166.312047 166.478972 166.665737 167.495608 169.353006 170.139086 170.307280 171.454171 172.409774 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956.495782 956.614898 957.304511 957.912085 958.416818 959.495226 960.490049 962.728186 963.193725 963.776700 965.854048 966.331557 966.898155 967.877870 968.493401 969.546049 972.551813 974.878911 975.854943 978.004255 979.642635 980.402424 981.417122 982.580668 983.159078 983.676887 985.745821 986.311956 992.158303 994.866099 82918.586908 82923.844052 82929.686517 82930.541990 82933.441477 82936.161111 82940.075149 82944.596934 82946.758261 82948.498789 82950.879232 82953.987020 82954.606253 82956.382123 82959.078207 82966.934744 82968.908167 82972.145764 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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3.12 2.82 2.69 2.67 2.50 2.08 1.98 1.56 1.54 1.47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 68 37 69 73 72 35 61 43 30 66 45 62 32 22 64 28 27 26 31 65 23 56 57 60 O O O O O O O O O O O O O O O O O O O O O O O O -22.587 2.00 99 A 8.78 7.47 7.16 6.08 5.84 5.73 4.49 3.64 3.30 2.96 2.82 2.71 2.38 2.36 2.25 2.20 2.10 1.91 1.88 1.72 1.38 1.32 1.24 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 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1 S S S S S S S S S S S S S S S S S S S D:yz D:yz S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -4.627 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 0.80 2.00 2.00 2.00 2.00 27 35 29 61 42 41 38 59 62 34 26 60 68 28 33 44 63 37 25 9 11 36 32 67 70 O O O O O O O O O O O O O O O O O O O W W O O O O -22.354 2.00 102 A 11.23 10.73 9.10 7.57 7.45 7.45 6.37 5.52 5.31 5.29 3.22 2.55 1.34 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 39 41 44 34 69 42 37 43 72 36 40 71 24 58 O O O O O O O O O O O O O O -22.303 2.00 103 A 14.34 11.62 11.44 9.58 8.29 6.37 3.59 2.66 2.61 2.11 2.00 1.66 1.65 1.60 1.38 1.37 1.15 1.07 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 31 65 67 33 64 30 25 59 43 45 71 28 62 37 70 26 35 73 66 36 O O O O O O O O O O O O O O O O O O O O -22.297 2.00 104 A 13.35 12.94 11.63 10.41 7.34 6.23 5.81 5.21 4.26 2.37 1.98 1.27 1.23 1.14 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S D:xy S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 26 28 62 60 25 59 30 64 37 35 40 10 38 71 61 O O O O O O O O O O O W O O O -22.288 2.00 105 A 14.28 11.37 8.41 8.16 7.17 6.50 5.12 3.85 3.73 2.62 2.50 2.35 1.86 1.81 1.53 1.41 1.29 1.08 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S D:x2-y2 S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 69 72 34 37 43 44 68 73 39 41 36 60 65 59 35 45 16 67 71 O O O O O O O O O O O O O O O O W O O -22.276 2.00 106 A 16.82 15.81 10.40 7.42 5.92 5.58 4.78 4.39 4.08 2.30 1.84 1.67 1.44 1.21 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 40 71 42 36 43 41 72 70 38 39 45 63 73 69 33 O O O O O O O O O O O O O O O -22.196 2.00 107 A 10.32 9.56 9.36 9.14 7.99 7.61 7.11 6.32 6.09 6.03 5.87 5.72 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S -24.141 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1 1 1 S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 35 27 45 32 68 61 44 38 34 39 69 36 29 72 73 66 O O O O O O O O O O O O O O O O -22.092 2.00 111 A 18.36 17.90 12.83 11.58 4.22 4.22 3.66 3.21 2.87 2.68 2.09 1.94 1.60 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 29 38 32 45 42 41 70 63 66 73 71 36 72 39 O O O O O O O O O O O O O O -21.954 2.00 112 A 12.42 10.35 10.24 9.99 8.35 6.60 4.18 3.44 2.67 2.62 2.42 2.03 2.03 1.98 1.97 1.61 1.56 1.48 1.46 1.27 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 44 31 64 39 78 34 62 41 26 37 30 71 50 36 43 65 28 33 53 75 38 O O O O O O O O O O O O O O O O O O O O O -21.948 2.00 113 A 7.48 6.54 6.48 6.30 6.26 6.09 6.05 6.00 5.38 5.18 4.57 3.84 3.76 1.94 1.55 1.36 1.33 1.18 1.18 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 72 43 65 40 37 28 30 69 25 67 71 60 26 62 59 31 70 64 44 39 O O O O O O O O O O O O O O O O O O O O -21.937 2.00 114 A 11.41 9.60 9.59 6.92 6.07 5.66 5.55 4.55 4.16 3.59 3.58 2.29 2.25 2.24 2.01 1.78 1.71 1.63 1.48 1.36 1.30 1.25 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 41 36 60 34 33 76 25 59 28 67 39 26 49 31 69 62 53 82 43 81 78 48 O O O O O O O O O O O O O O O O O O O O O O O -21.896 2.00 115 A 80.19 3.32 1.49 1 1 1 S D:xy S -24.141 -4.627 -24.141 2.00 0.80 2.00 49 6 27 O W O -21.883 2.00 116 A 50.43 31.90 2.11 1.35 1.21 1.18 1.03 1 1 1 1 1 1 1 S S S D:yz D:x2-y2 S S -24.141 -24.141 -24.141 -4.627 -4.627 -24.141 -24.141 2.00 2.00 2.00 0.80 0.80 2.00 2.00 75 82 78 13 20 63 59 O O O W W O O -21.877 2.00 117 A 37.25 20.92 3.17 3.09 2.89 2.37 2.10 1.96 1.62 1.62 1.59 1.18 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S D:x2-y2 S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 82 75 43 78 69 37 61 26 46 30 20 72 73 O O O O O O O O O O W O O -21.859 2.00 118 A 55.76 5.47 3.78 3.64 2.78 1.94 1.75 1.72 1.34 1.30 1.12 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S D:xz S S S S S S S S -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 78 75 60 50 16 46 64 82 25 28 53 34 39 O O O O W O O O O O O O O -21.854 2.00 119 A 19.88 10.79 6.37 5.36 5.18 4.61 4.22 3.77 3.74 3.63 3.60 2.80 2.23 1.93 1.87 1.78 1.54 1.35 1.15 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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3.35 2.13 1.51 1.49 1.33 1.16 1 1 1 1 1 1 1 1 S S D:xz S S S S S -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 76 53 14 81 78 72 80 50 O O W O O O O O -21.807 2.00 124 A 50.34 14.20 4.38 3.55 2.69 1.80 1.70 1.58 1.38 1.19 1.19 1.06 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S D:xy S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 50 54 53 30 65 7 39 37 78 44 47 69 O O O O O W O O O O O O -21.798 2.00 125 A 54.50 8.43 7.12 6.64 2.64 1.62 1.10 1 1 1 1 1 1 1 S S S S D:x2-y2 S S -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 2.00 2.00 2.00 2.00 0.80 2.00 2.00 54 53 50 46 11 76 40 O O O O W O O -21.788 2.00 126 A 42.92 5.20 4.73 3.50 3.12 2.88 2.70 2.35 2.21 1.99 1.87 1.84 1.78 1.74 1.65 1.62 1.59 1.57 1.43 1.41 1.24 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S D:x2-y2 S S S S S -24.141 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1.49 1.46 1 1 1 1 1 1 1 1 1 S S S S S S S D:x2-y2 S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 81 77 74 80 79 59 36 19 33 O O O O O O O W O -21.749 2.00 131 A 33.88 15.26 11.74 10.66 1.97 1.67 1.52 1.50 1.48 1.34 1.04 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S D:x2-y2 S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 81 77 47 74 71 76 69 19 31 65 67 O O O O O O O W O O O -21.745 2.00 132 A 29.16 28.50 15.75 7.98 1 1 1 1 S S S S -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 77 47 74 81 O O O O -21.743 2.00 133 A 39.97 35.28 5.61 1.44 1.20 1.16 1.05 1.00 1 1 1 1 1 1 1 1 S S S S D:xy S D:yz S -24.141 -24.141 -24.141 -24.141 -4.627 -24.141 -4.627 -24.141 2.00 2.00 2.00 2.00 0.80 2.00 0.80 2.00 47 74 77 81 4 65 12 69 O O O O W O W O -21.739 2.00 134 A 10.03 4.49 4.37 4.02 4.00 4.00 3.90 3.79 3.77 3.63 3.61 3.44 3.37 3.34 2.66 2.61 2.40 2.31 2.15 2.12 1.95 1.94 1.93 1.83 1.78 1.65 1.47 1.46 1.31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 74 62 30 81 39 59 37 34 44 31 65 47 72 42 28 25 60 69 64 43 35 41 29 32 26 71 79 40 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -21.717 2.00 135 A 81.48 3.20 2.66 1.41 1 1 1 1 S S D:xy D:yz -24.141 -24.141 -4.627 -4.627 2.00 2.00 0.80 0.80 79 80 17 17 O O W W -21.699 2.00 136 A 60.70 22.93 2.54 1.11 1.03 1 1 1 1 1 S S D:xy S S -24.141 -24.141 -4.627 -24.141 -24.141 2.00 2.00 0.80 2.00 2.00 48 51 5 47 53 O O W O O -21.691 2.00 137 A 61.50 22.83 2.52 2.02 1.35 1 1 1 1 1 S S S D:yz D:xz -24.141 -24.141 -24.141 -4.627 -4.627 2.00 2.00 2.00 0.80 0.80 51 48 52 8 8 O O O W W -21.667 2.00 138 A 7.81 7.64 7.40 7.10 6.69 6.53 6.19 5.82 5.64 5.40 5.34 5.22 4.88 4.58 4.52 4.43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 62 30 34 44 72 37 64 69 65 60 31 28 39 26 41 43 O O O O O O O O O O O O O O O O -21.649 2.00 139 A 11.44 11.26 9.92 9.14 8.64 8.41 7.42 7.03 2.79 2.76 2.55 2.18 2.16 1.90 1.75 1.74 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 42 59 25 40 71 33 36 67 60 41 72 62 26 43 28 34 O O O O O O O O O O O O O O O O -21.614 2.00 140 A 86.66 2.49 2.21 2.13 1.61 1.26 1.04 1 1 1 1 1 1 1 S D:x2-y2 D:xy S D:z2 P:x P:x -24.141 -4.627 -4.627 -24.141 -4.627 -43.279 -9.204 2.00 0.80 0.80 2.00 0.80 2.00 1.33 52 9 9 51 9 9 52 O W W O W W O -21.082 2.00 141 A 20.38 14.10 12.29 9.19 7.39 5.93 4.22 2.98 2.50 -2.27 2.15 2.04 2.00 1.94 1.70 1.63 1.40 1.32 1.19 1.10 1.08 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:z S S S P:z S S S P:y P:z S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -7.230 -13.915 -6.626 -6.626 -7.230 -5.426 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 149 150 111 152 108 153 151 336 219 111 337 331 220 87 154 327 330 87 150 339 332 C C C C C C C H H C H H H N C H H N C H H -21.030 2.00 142 A 29.16 20.77 14.27 5.95 4.14 3.83 3.34 3.18 2.19 2.19 2.04 2.02 1.55 -1.52 1.48 -1.41 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 S S S S S S S S P:y S S S S P:x P:y P:y S S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -13.915 -6.626 -13.915 4.695 -5.426 4.695 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.00 0.67 0.00 1.00 1.00 167 168 104 169 356 357 362 363 86 350 107 351 164 104 168 104 189 190 C C C C H H H H N H C H C C C C H H -20.943 2.00 143 A 20.31 14.65 8.78 7.94 6.95 4.59 3.66 2.57 2.57 2.50 2.44 2.13 2.07 1.90 1.81 -1.79 1.47 1.38 1.33 1.29 1.21 -1.17 1.16 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S P:x S S P:z S S P:z S S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 4.695 -13.915 -18.745 -7.230 -6.626 -6.626 4.695 -6.626 -6.626 -7.230 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 152 153 149 108 150 154 333 110 111 339 332 151 109 338 337 108 155 87 87 220 326 111 219 336 87 C C C C C C H C C H H C C H H C C N N H H C H H N -20.785 2.00 144 A 28.33 20.26 13.33 6.21 5.39 3.73 3.31 -2.52 2.31 2.18 1.81 1.67 1.63 1.55 1.41 1.22 1.18 1.04 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:x S S P:y S S S S P:x P:x S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 4.695 -6.626 -13.915 -7.230 -6.626 -6.626 -13.915 -13.915 -7.230 -5.426 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 137 138 100 139 309 314 308 100 315 146 85 302 303 101 103 85 139 235 C C C C H H H C H C N H H C C N C H -20.777 2.00 145 A 27.97 21.37 14.16 6.71 4.56 3.75 3.23 3.08 -2.69 2.62 2.42 2.00 1.71 1.66 -1.41 1.33 1.18 1.15 1.12 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 S S S S S S S S P:x P:x S S P:x S S S P:z S S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 4.695 -7.230 -6.626 -13.915 -5.426 -13.915 2.536 -6.626 -5.426 -6.626 -6.626 2.00 2.00 2.00 2.00 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-6.626 -6.626 -13.915 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 0.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 176 177 91 178 92 382 179 388 91 389 383 180 83 377 376 177 176 397 378 C C C C C H C H C H H C N H H C C H H -20.413 2.00 148 A 25.89 19.33 10.34 6.17 4.87 3.90 3.43 3.27 3.22 2.85 2.35 1.84 -1.33 1.25 1.23 -1.22 -1.20 -1.15 1.09 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 S S S S S S S S S S S P:y P:x S S P:y S P:z S S S -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -7.230 4.695 -13.915 -6.626 4.695 2.536 4.695 -13.915 -13.915 -6.626 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 0.00 2.00 1.00 0.00 0.00 0.00 2.00 2.00 1.00 179 180 92 181 384 176 390 177 385 391 89 83 92 173 399 92 379 92 178 90 400 C C C C H C H C H H C N C C H C H C C C H -20.410 2.00 149 A 24.30 18.09 16.95 6.07 2.82 2.71 2.62 2.50 2.38 2.30 1.90 1.81 1.69 1.52 1.39 1.39 -1.37 -1.33 1.13 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 S S S S S S S S S S P:x S S S P:y P:z P:y S P:x S S -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -7.230 -13.915 -13.915 -6.626 -7.230 -7.230 4.695 2.536 -5.426 -13.915 -6.626 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.00 0.00 0.67 2.00 1.00 146 147 101 148 103 300 296 297 298 301 85 138 140 295 85 85 101 299 148 137 293 C C C C C H H H H H N C C H N N C H C C H -20.345 2.00 150 A 23.06 15.58 11.99 6.26 5.34 5.03 4.47 4.09 3.75 3.18 2.36 2.14 -1.64 1.62 1.27 1.22 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S S P:y S S P:x S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -7.230 -6.626 -13.915 4.695 -6.626 -6.626 -6.626 -13.915 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 1.00 2.00 2.00 122 123 98 119 97 124 260 120 259 84 268 113 98 249 197 251 121 114 C C C C C C H C H N H C C H H H C C -20.331 2.00 151 A 16.71 15.07 14.13 9.60 7.93 6.46 5.24 3.66 3.28 2.28 -2.26 2.13 2.04 2.01 1.56 1.42 1.19 1.05 -1.03 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 S S S S S S P:z S S S P:z S S S S S P:x S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 4.695 -6.626 -13.915 -6.626 -13.915 -6.626 -7.230 -6.626 2.536 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 105 161 170 106 162 171 86 353 352 347 106 346 163 359 172 185 86 348 358 C C C C C C N H H H C H C H C H N H H -20.260 2.00 152 A 16.35 15.24 8.61 8.55 8.25 4.74 4.50 3.78 3.67 2.76 2.75 2.68 2.34 1.86 1.71 1.34 1.24 1.17 1.09 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S P:x S S S S S S S S S S S S S P:x -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 4.695 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.00 107 164 165 106 170 86 171 161 354 105 166 355 348 162 361 187 186 347 172 107 C C C C C N C C H C C H H C H H H H C C -20.236 2.00 153 A 18.24 13.69 11.13 5.37 4.65 4.21 4.04 3.76 3.75 2.78 2.57 2.48 2.47 2.15 1.54 -1.48 1.30 1.25 1.16 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S P:z S S S S S S S P:z S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 4.695 -6.626 -6.626 -13.915 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 2.00 2.00 119 120 97 93 113 123 122 84 121 114 250 257 267 266 124 97 246 258 117 116 C C C C C C C N C C H H H H C C H H C C -20.235 2.00 154 A 21.36 13.38 9.81 8.12 7.65 4.76 3.59 3.59 3.50 2.78 2.35 2.30 -1.95 1.55 1.51 1.44 1.17 -1.15 -1.08 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 S S S S S S S S S P:y S S P:y S S S P:z S P:z -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -7.230 -6.626 -6.626 4.695 -6.626 -13.915 -13.915 -5.426 2.536 4.695 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 1.00 2.00 2.00 0.67 0.00 0.00 134 135 96 125 95 126 275 274 136 88 273 272 96 281 127 129 135 276 96 C C C C C C H H C N H H C H C C C H C -20.231 2.00 155 A 22.94 14.24 9.82 9.70 7.83 4.58 4.44 4.31 4.21 2.71 -2.65 1.70 1.70 1.60 1.50 1.16 1.14 -1.09 1.08 1.03 -1.02 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 S S S S S S S S S P:z P:z S S S S S S P:z S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -7.230 4.695 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 4.695 -13.915 -6.626 2.536 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 2.00 1.00 0.00 140 141 103 143 102 144 142 313 312 85 103 231 310 232 311 145 306 102 138 305 307 C C C C C C C H H N C H H H H C H C C H H -20.230 2.00 156 A 20.91 15.22 12.32 6.95 4.13 3.88 3.51 3.29 3.05 2.86 2.60 2.47 2.43 2.12 -2.03 1.87 1.64 1.40 1.18 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S S S S P:z S S S S S P:y S P:y S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -13.915 -6.626 -13.915 -6.626 4.695 -6.626 -7.230 -6.626 -13.915 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 0.00 1.00 1.00 1.00 2.00 1.00 1.00 131 94 132 125 126 134 133 95 88 285 135 284 96 278 94 290 88 287 127 277 291 C C C C C C C C N H C H C H C H N H C H H -20.168 2.00 157 A 15.36 14.08 13.39 12.36 7.69 7.22 4.62 3.57 2.95 2.47 1.77 1.73 1.59 1.43 1.34 -1.15 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S S P:x S S S S S S S S P:x P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 4.695 -7.230 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.00 1.00 155 110 158 109 156 159 87 329 325 334 323 157 160 320 218 110 87 C C C C C C N H H H H C C H H C N -20.049 2.00 158 A 22.72 13.20 12.42 10.59 6.66 5.41 4.24 4.05 3.58 3.31 -2.94 1.97 1.96 1.92 -1.86 1.32 1.32 1.27 1.26 1.03 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 S S S S S S S S S P:x P:x S S S P:x S S S S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -7.230 4.695 -6.626 -6.626 -13.915 4.695 -6.626 -6.626 -6.626 -6.626 -7.230 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 2.00 0.00 1.00 1.00 1.00 1.00 1.00 182 183 90 173 174 89 371 184 370 83 90 380 368 175 89 381 372 387 369 83 C C C C C C H C H N C H H C C H H H H N -19.908 2.00 159 A 9.93 8.40 7.93 7.31 5.99 5.80 5.72 3.74 2.82 2.76 2.66 2.63 2.59 2.18 2.15 1.87 1.84 1.68 1.50 1.46 -1.38 1.32 -1.14 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 S S S S S S S S S S P:y S S S S S S S S S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -13.915 -18.745 -13.915 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 164 161 165 170 162 168 171 169 106 166 86 107 104 105 361 163 86 172 359 346 360 186 349 187 185 C C C C C C C C C C N C C C H C N C H H H H H H H -19.897 2.00 160 A 14.12 12.54 9.90 8.07 6.01 5.62 3.37 2.58 2.57 2.29 2.11 2.03 2.03 1.93 1.91 1.55 1.46 1.43 1.18 1.15 -1.11 1.10 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S P:z S S S S S S S S S S S S S P:z -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -18.745 -6.626 -13.915 2.536 -6.626 -6.626 -5.426 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 0.00 1.00 1.00 0.67 158 155 159 156 109 110 150 153 160 87 151 334 157 323 320 154 218 87 321 111 322 322 335 109 C C C C C C C C C N C H C H H C H N H C H H H C -19.849 2.00 161 A 22.61 20.02 7.49 6.84 5.80 3.69 3.50 3.45 3.03 2.94 2.72 1.76 1.54 1.45 -1.35 1.22 -1.20 1.11 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 S S S S S S S S S S S S S S S S P:y S S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -18.745 -13.915 -13.915 2.536 -6.626 4.695 -13.915 -6.626 -5.426 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 0.00 1.00 0.00 2.00 1.00 0.67 113 114 93 115 123 256 247 122 255 248 124 84 117 120 245 263 93 119 264 114 C C C C C H H C H H C N C C H H C C H C -19.825 2.00 162 A 21.53 16.81 7.83 7.26 6.30 5.51 3.41 3.26 2.98 2.11 1.89 1.75 1.54 1.28 -1.20 1.16 1.08 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S S S S S S S S S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -18.745 -6.626 2.536 -13.915 -6.626 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 0.00 2.00 1.00 1.00 1.00 143 144 102 141 140 145 311 310 142 316 230 138 85 312 304 139 237 313 236 C C C C C C H H C H H C N H H C H H H -19.800 2.00 163 A 15.20 14.45 9.12 8.74 5.58 3.94 3.57 3.44 3.28 2.55 2.35 2.27 1.91 1.70 1.63 1.59 1.57 1.48 1.37 1.33 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -18.745 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 126 125 132 131 127 135 134 133 95 206 287 88 292 129 94 284 290 286 285 136 213 C C C C C C C C C H H N H C C H H H H C H -19.695 2.00 164 A 18.61 18.18 8.87 8.60 6.56 4.74 3.39 3.18 2.91 2.46 2.37 1.88 1.86 1.64 1.45 1.44 1.24 1.20 -1.16 1.13 -1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 S S S S S S S S S S S S S S S S S S P:x S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -18.745 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 4.695 -6.626 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1.61 1.55 1.53 1.50 -1.47 1.26 1.08 -1.07 1.06 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 S S S P:y S S S S S S S S S S S S S S S P:y P:x S P:x P:x P:y -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -13.915 -18.745 4.695 -5.426 -13.915 4.695 -5.426 4.695 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 2.00 2.00 0.00 0.67 2.00 0.00 0.67 0.00 169 104 168 86 188 351 350 189 190 165 162 171 167 166 363 172 362 163 86 167 168 106 167 167 168 C C C N H H H H H C C C C C H C H C N C C C C C C -19.044 2.00 167 A 17.25 15.66 10.96 5.32 4.77 4.59 4.29 4.28 3.86 3.30 3.05 -2.79 2.14 1.99 -1.73 1.71 1.71 1.70 1.51 1.05 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 S S S P:y S S S S S S S P:x P:x S P:x S S S P:x P:x -13.915 -13.915 -13.915 -7.230 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 4.695 -5.426 -6.626 4.695 -13.915 -6.626 -13.915 -5.426 -7.230 2.00 2.00 2.00 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S S S P:x S S S -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -7.230 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 4.695 -6.626 -13.915 -13.915 -6.626 -5.426 -13.915 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 1.00 118 99 117 98 84 244 84 242 199 124 253 123 254 198 116 243 93 116 252 116 114 251 245 C C C C N H N H H C H C H H C H C C H C C H H -18.877 2.00 170 A 8.31 8.16 7.56 4.75 4.49 4.48 4.34 4.11 3.22 3.21 2.71 2.24 2.19 1.98 1.81 1.69 1.67 1.60 1.57 1.54 1.49 1.43 1.39 1.38 1.29 -1.21 1.09 1.05 1.05 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S P:z S S S S S S S S S S S S P:y S S S P:z S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -7.230 -18.745 -6.626 -6.626 4.695 -13.915 -6.626 -6.626 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 2.00 1.00 1.00 1.00 1.00 151 159 154 111 150 153 160 108 87 156 109 149 228 223 227 221 157 330 152 320 321 87 87 229 222 149 158 326 219 339 337 C C C C C C C C N C C C H H H H C H C H H N N H H C C H H H H -18.790 2.00 171 A 12.54 11.89 11.47 7.24 6.17 3.73 3.68 3.29 3.05 2.85 2.74 2.69 2.56 2.39 2.15 1.95 1.94 1.85 1.56 1.55 1.35 1.34 -1.23 -1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S P:x S S S S S P:z S S S S S S S S S S S S P:y P:z -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 4.695 4.695 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 0.00 0.00 101 148 147 85 103 142 141 301 300 85 293 306 102 294 297 296 144 295 305 139 145 307 146 140 C C C N C C C H H N H H C H H H C H H C C H C C -18.745 2.00 172 A 14.93 14.57 12.35 6.86 6.27 4.41 4.13 3.50 3.10 2.98 2.81 2.81 -2.42 2.23 2.18 2.10 1.74 1.30 1.23 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 S S S S P:z S S S S S S S P:z S S S P:y P:x P:z S S S -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -7.230 -7.230 -5.426 -6.626 -6.626 -13.915 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 91 178 177 92 83 181 180 396 395 376 388 377 176 389 397 378 83 83 176 379 398 176 C C C C N C C H H H H H C H H H N N C H H C -18.740 2.00 173 A 14.31 13.28 12.45 6.59 5.69 4.96 3.82 3.34 3.14 2.78 2.53 2.53 2.45 2.43 2.40 2.38 1.90 -1.50 1.38 1.34 -1.32 1.26 -1.26 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 S S S S P:y S S S S S S S S P:z S S S P:x S S P:z P:x P:z S -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -13.915 4.695 -6.626 -6.626 4.695 -7.230 4.695 -6.626 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 120 121 97 98 84 124 123 200 249 250 251 201 266 84 267 202 99 119 254 205 119 84 122 203 C C C C N C C H H H H H H N H H C C H H C N C H -18.597 2.00 174 A 11.89 9.28 9.24 7.00 6.13 3.90 3.62 3.52 2.89 2.60 2.53 2.19 2.09 2.07 2.00 1.90 -1.87 1.75 1.68 1.67 1.59 1.57 1.55 1.52 1.31 -1.25 1.15 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 S S S P:y S S S S S S S P:z S S S S P:y S S S S S S S S P:y S S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -7.230 -13.915 -6.626 -6.626 -13.915 4.695 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 4.695 -13.915 -6.626 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 0.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 2.00 1.00 181 180 92 83 90 89 183 184 398 400 178 83 91 390 372 174 179 375 399 175 177 391 379 373 376 180 179 378 C C C N C C C C H H C N C H H C C H H C C H H H H C C H -18.543 2.00 175 A 11.39 10.41 8.94 7.91 7.41 7.38 7.29 2.96 2.56 2.43 2.28 2.15 1.93 1.90 1.84 1.67 1.58 1.57 1.55 1.46 1.37 1.34 -1.25 1.24 1.23 -1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 S S S S S S P:x S S S S S S S S S P:y P:z S S S S P:z S S P:x -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -7.230 -7.230 -6.626 -13.915 -6.626 -6.626 4.695 -13.915 -6.626 4.695 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 2.00 1.00 0.00 165 166 107 171 172 106 86 348 354 196 187 194 355 186 343 195 86 86 342 162 341 349 170 163 345 164 C C C C C C N H H H H H H H H H N N H C H H C C H C -18.449 2.00 176 A 11.44 8.98 8.58 7.67 7.31 7.02 6.93 3.37 2.77 2.59 2.14 2.10 2.03 1.93 1.78 1.74 1.67 1.41 1.37 -1.33 1.21 1.17 1.14 1.14 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S P:x S S S S S P:y S S S S S S S S P:x S S S S P:x P:x -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -6.626 -13.915 -6.626 -7.230 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.67 156 159 157 109 87 160 110 325 154 329 87 225 152 218 319 226 320 317 324 155 321 340 224 328 108 155 C C C C N C C H C H N H C H H H H H H C H H H H C C -18.443 2.00 177 A 14.19 11.22 10.46 7.76 7.70 6.38 4.07 3.00 2.55 2.38 2.37 2.23 2.18 1.94 1.87 1.86 1.60 1.46 1.46 -1.40 1.39 1.34 1.30 1.18 -1.16 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 S S S S S P:z S S S S S P:x S S S S S S S P:z S S S S P:z P:z -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 4.695 -13.915 -13.915 -6.626 -6.626 4.695 -5.426 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 2.00 2.00 1.00 1.00 0.00 0.67 162 163 105 172 171 86 106 352 193 185 364 86 353 343 192 191 342 341 166 170 107 165 345 355 161 170 C C C C C N C H H H H N H H H H H H C C C C H H C C -18.435 2.00 178 A 11.38 11.10 10.54 10.18 8.18 7.31 4.56 3.11 2.88 2.43 2.38 2.30 2.26 2.17 -1.98 1.85 1.78 1.60 1.58 -1.55 1.54 1.48 -1.26 1.18 1.13 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 S S S S S S P:z S S S S S S S P:z S S P:z S P:x P:y S P:z S P:x S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -5.426 -6.626 4.695 -7.230 -6.626 4.695 -6.626 -5.426 -13.915 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 0.67 2.00 142 145 144 102 103 141 85 240 238 241 239 237 305 236 140 306 316 140 304 143 85 230 141 232 143 140 C C C C C C N H H H H H H H C H H C H C N H C H C C -18.429 2.00 179 A 13.81 12.63 10.09 7.84 5.53 5.48 5.22 3.58 3.36 3.02 2.69 2.28 2.12 2.09 1.69 -1.62 1.60 1.49 1.34 1.24 1.22 1.17 -1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 S S S P:z S S S S S S S S S S S P:y S P:y P:y S S S P:y S S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 4.695 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 -13.915 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.00 1.00 0.67 0.67 1.00 1.00 1.00 0.00 1.00 2.00 133 94 132 88 135 96 136 211 278 210 209 127 277 126 290 131 279 131 132 273 270 271 132 291 95 C C C N C C C H H H H C H C H C H C C H H H C H C -18.424 2.00 180 A 10.66 9.97 9.09 8.96 6.28 6.06 4.10 2.89 2.76 2.53 2.42 2.40 2.16 2.07 1.99 1.92 1.92 1.88 1.47 1.47 1.43 1.36 -1.21 1.17 -1.13 1.05 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 S S S S S P:z S S S S S S S S S S S S S S S S P:y S P:z P:x P:z -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -7.230 4.695 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 93 114 115 124 98 84 123 97 121 205 246 256 264 122 120 203 204 255 265 245 250 263 113 252 122 84 123 C C C C C N C C C H H H H C C H H H H H H H C H C N C -18.316 2.00 181 A 11.48 9.54 9.22 9.10 8.55 7.70 6.53 2.71 2.38 2.24 2.17 2.11 2.01 1.87 1.72 1.55 1.55 1.51 1.42 1.28 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S S S S S S S S P:z S S S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 95 136 135 127 126 96 88 281 270 214 271 273 206 280 212 88 272 292 133 213 276 C C C C C C N H H H H H H H H N H H C H H -18.281 2.00 182 A 11.90 10.20 9.64 9.55 8.34 8.10 5.55 3.17 2.71 2.52 2.47 2.28 2.20 -2.07 1.91 1.73 1.70 1.60 -1.57 1.48 1.34 -1.29 1.27 1.24 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 S S S S S S P:x S S S S S S P:x S S P:x S P:y S S P:x S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -5.426 -6.626 4.695 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 184 175 90 89 183 174 83 366 392 365 367 372 394 182 393 375 182 374 173 386 387 183 369 373 368 C C C C C C N H H H H H H C H H C H C H H C H H H -17.757 2.00 183 A 7.69 6.64 5.97 5.60 5.19 4.80 4.69 3.94 3.57 3.09 2.44 2.13 2.12 2.06 1.94 1.93 1.85 1.81 1.68 1.67 1.58 1.50 1.49 1.38 1.37 -1.32 1.25 1.19 1.16 1.03 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 S S S S S S S S S S S S S S S P:z S S S S S S S S S P:x S S P:z P:z S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -6.626 -6.626 -6.626 -13.915 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.67 1.00 0.67 157 160 151 149 110 156 109 159 154 152 87 337 225 228 158 87 319 336 324 226 229 328 227 317 329 155 223 224 109 111 318 150 C C C C C C C C C C N H H H C N H H H H H H H H H C H H C C H C -17.741 2.00 184 A 6.94 6.44 5.78 5.01 4.89 4.41 4.19 3.67 3.40 2.74 2.68 2.61 2.08 1.99 1.82 1.68 1.58 1.56 1.51 1.49 1.48 1.48 1.48 1.44 1.30 1.25 1.22 1.20 1.20 1.20 -1.16 1.14 1.13 1.12 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:x P:z S S S S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 4.695 -6.626 -13.915 -6.626 -6.626 -7.230 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.00 1.00 2.00 1.00 1.00 1.00 145 142 148 139 137 102 146 85 140 103 143 144 238 240 293 233 309 299 237 241 304 236 239 294 305 235 234 141 295 100 141 308 101 307 298 85 C C C C C C C N C C C C H H H H H H H H H H H H H H H C H C C H C H H N -17.739 2.00 185 A 8.79 7.46 6.66 6.41 5.49 4.06 3.53 3.27 3.09 3.05 2.50 2.47 2.42 1.98 1.94 1.84 1.82 1.72 1.61 1.54 1.50 1.38 1.30 1.30 1.09 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S P:x S S P:x P:z S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 115 118 116 93 113 124 114 84 121 122 264 244 261 247 242 263 243 262 265 119 245 93 248 205 99 117 246 C C C C C C C N C C H H H H H H H H H C H C H H C C H -17.694 2.00 186 A 10.37 6.81 6.35 6.33 4.34 3.80 3.15 3.10 2.88 2.64 2.45 2.44 2.43 2.30 2.27 1.95 1.80 1.76 1.75 1.75 1.72 1.68 1.23 1.22 -1.19 1.16 1.14 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S S S S P:y S S S S S S S S S P:x S S P:y -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -18.745 -13.915 -13.915 -6.626 -6.626 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 4.695 -6.626 -6.626 -5.426 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 0.00 1.00 1.00 0.67 166 169 163 167 164 107 165 162 196 86 105 172 194 188 86 195 356 161 189 193 190 357 106 360 164 191 192 168 C C C C C C C C H N C C H H N H H C H H H H C H C H H C -17.617 2.00 187 A 7.98 6.50 6.16 5.43 4.96 4.92 4.48 3.81 3.54 2.55 2.47 2.45 1.98 1.88 1.83 1.80 1.77 1.71 1.64 1.62 1.48 1.44 1.43 1.34 1.29 1.29 1.28 1.28 1.22 1.21 1.18 1.15 1.09 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S S S S S P:y S P:x S S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 175 89 181 184 179 173 178 176 83 182 174 392 398 90 383 375 394 385 366 393 396 400 399 183 374 384 382 381 365 180 367 89 395 380 397 C C C C C C C C N C C H H C H H H H H H H H H C H H H H H C H C H H H -17.542 2.00 188 A 7.23 7.06 6.24 4.79 4.50 4.08 3.91 3.87 3.49 3.03 2.31 2.18 2.14 2.12 1.97 1.90 1.85 1.76 1.64 1.57 1.51 1.47 1.46 1.35 1.29 1.26 1.14 1.11 1.11 1.05 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S P:y S S S -13.915 -13.915 -13.915 -13.915 -13.915 -18.745 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 127 133 136 125 130 88 131 128 95 134 96 211 214 94 126 135 270 210 287 209 271 212 216 277 213 112 286 217 215 132 132 288 280 C C C C C N C C C C C H H C C C H H H H H H H H H C H H H C C H H -17.463 2.00 189 A 8.66 8.31 7.00 6.68 5.48 3.70 3.68 3.11 2.93 2.74 2.64 2.46 2.43 2.32 2.22 2.22 2.05 1.86 1.86 1.78 1.75 1.65 1.63 1.50 1.42 1.40 1.37 1.28 -1.12 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 S S S S P:y S S S S S P:y S S S S S S S S S P:y S S P:x S P:z S S P:y S S -13.915 -13.915 -13.915 -13.915 -7.230 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -5.426 -13.915 -6.626 -5.426 -13.915 -7.230 -13.915 -6.626 4.695 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 2.00 1.00 0.67 2.00 1.00 2.00 1.00 0.00 1.00 1.00 152 154 149 151 87 157 332 337 223 222 153 333 228 331 229 221 108 336 111 227 150 156 326 108 155 87 160 327 153 330 225 C C C C N C H H H H C H H H H H C H C H C C H C C N C H C H H -16.869 2.00 190 A 11.94 10.78 7.77 4.62 4.47 4.03 3.90 3.77 3.69 3.21 3.08 2.99 2.88 2.33 1.98 1.96 1.70 1.52 1.40 1.36 1.30 1.28 1.20 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S S S S S S S S S P:z P:z S S S P:y P:x S -13.915 -13.915 -7.230 -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -13.915 -6.626 -5.426 -5.426 -6.626 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 2.00 1.00 0.67 0.67 1.00 128 130 88 125 289 127 216 288 112 131 217 215 133 283 282 287 129 112 214 96 213 94 112 286 C C N C H C H H C C H H C H H H C C H C H C C H -16.845 2.00 191 A 11.66 10.57 5.98 5.90 5.44 4.46 4.21 3.94 3.83 3.25 2.91 2.81 2.51 2.47 2.29 2.10 2.02 1.85 1.67 1.64 1.53 1.42 1.41 1.23 -1.13 1.12 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S P:z S S S S S S S P:x S S S S P:y S S P:y P:x S S P:x P:z S P:z -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -13.915 -6.626 -7.230 -6.626 -6.626 -5.426 -7.230 -6.626 -6.626 4.695 -5.426 -13.915 -5.426 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.67 2.00 0.67 178 176 179 181 83 396 397 383 91 395 382 377 177 385 398 92 399 83 384 400 180 83 378 376 177 91 177 176 C C C C N H H H C H H H C H H C H N H H C N H H C C C C -16.841 2.00 192 A 14.58 13.87 5.27 4.82 4.66 3.82 3.67 3.65 3.64 2.69 2.39 2.33 2.27 -2.24 2.18 2.14 2.10 1.73 1.68 1.42 1.37 1.23 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 S S S S S P:x P:x S S S S P:z S P:x S P:y S S S P:y S S S -13.915 -13.915 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -6.626 -13.915 -13.915 -7.230 -6.626 4.695 -13.915 -5.426 -13.915 -13.915 -6.626 -7.230 -13.915 -6.626 -13.915 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 0.00 2.00 0.67 2.00 2.00 1.00 1.00 2.00 1.00 2.00 146 148 293 295 299 85 147 298 294 140 101 85 300 147 142 101 100 145 302 85 143 301 139 C C H H H N C H H C C N H C C C C C H N C H C -16.836 2.00 193 A 10.36 8.06 6.75 5.02 4.15 4.10 4.08 3.63 3.57 3.36 3.34 3.08 3.04 2.52 2.42 2.32 2.23 1.74 1.53 1.51 1.47 1.40 1.36 1.32 -1.32 1.16 1.15 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S S S S S S P:y S P:x S P:z S S S S P:x P:z S S S S S P:z P:x S S -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -7.230 -6.626 -7.230 -6.626 -5.426 -13.915 -6.626 -13.915 -6.626 -5.426 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 4.695 -5.426 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 0.00 0.67 1.00 1.00 118 116 99 122 244 243 124 261 84 253 84 242 117 115 262 117 254 116 84 260 205 113 199 259 117 98 203 204 C C C C H H C H N H N H C C H C H C N H H C H H C C H H -16.825 2.00 194 A 9.43 9.04 5.64 5.32 4.98 4.78 4.36 3.70 3.07 3.02 2.84 2.70 2.62 2.36 2.31 2.30 2.02 1.94 1.88 1.77 1.67 1.55 1.53 1.52 1.48 1.35 -1.09 1.02 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S P:y S S S S S S S S P:z S S S S S P:z S S P:x S S S S P:x P:z P:z P:y S S -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -18.745 -5.426 -6.626 -6.626 -6.626 -6.626 -7.230 4.695 -5.426 -5.426 -6.626 -6.626 2.00 2.00 1.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.67 1.00 1.00 172 170 86 167 169 104 163 350 343 351 161 106 347 342 346 341 356 171 188 86 104 357 190 189 193 86 171 162 168 354 192 C C N C C C C H H H C C H H H H H C H N C H H H H N C C C H H -16.727 2.00 195 A 10.57 9.16 5.34 5.20 4.67 4.35 4.10 3.52 3.33 3.25 3.22 2.96 2.63 2.62 2.53 1.94 1.81 1.76 1.70 1.58 1.38 1.36 1.36 1.22 1.18 1.16 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:y P:x S S S S S S S S S S S P:x P:x S S P:y P:z S S S S S -13.915 -13.915 -13.915 -7.230 -7.230 -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -5.426 -5.426 -6.626 -13.915 -5.426 -5.426 -13.915 -6.626 -6.626 -6.626 -6.626 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 2.00 1.00 1.00 1.00 1.00 139 137 100 85 85 143 233 145 234 235 140 309 308 142 303 302 138 100 313 103 103 102 138 307 238 311 310 C C C N N C H C H H C H H C H H C C H C C C C H H H H -16.615 2.00 196 A 14.60 14.02 5.23 5.00 3.86 3.77 3.63 3.44 3.38 2.87 2.45 2.34 2.29 2.02 1.97 1.97 1.90 1.62 1.58 1.18 1.15 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S S S P:z S S P:x S S S S P:z S P:z S P:x S S S -13.915 -13.915 -7.230 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -5.426 -13.915 -13.915 -6.626 -13.915 -5.426 -13.915 -5.426 -13.915 -5.426 -6.626 -13.915 -6.626 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 2.00 0.67 2.00 0.67 2.00 0.67 1.00 2.00 1.00 119 121 84 200 201 257 84 202 258 97 99 113 254 124 97 115 120 122 120 246 97 251 C C N H H H N H H C C C H C C C C C C H C H -16.557 2.00 197 A 8.20 7.53 7.17 6.49 5.00 3.16 2.83 2.81 2.59 2.53 2.51 2.48 2.43 2.13 1.99 1.98 1.95 1.95 1.78 1.76 1.64 1.62 1.53 1.46 1.45 1.42 1.32 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S S S P:x S S S S S S S S S S S P:z S P:y P:x S S S S S -13.915 -7.230 -13.915 -13.915 -13.915 -13.915 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -7.230 -6.626 -5.426 -5.426 -13.915 -13.915 -6.626 -13.915 -13.915 2.00 1.00 2.00 2.00 2.00 2.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 2.00 2.00 1.00 2.00 2.00 182 83 184 181 179 92 175 90 379 366 398 399 371 385 370 367 400 365 173 83 376 180 183 178 91 384 180 176 C N C C C C C C H H H H H H H H H H C N H C C C C H C C -16.528 2.00 198 A 4.88 4.60 4.50 4.26 4.23 3.96 3.68 3.06 3.02 3.01 2.89 2.49 2.41 2.35 2.34 2.07 1.99 1.96 1.90 1.81 1.74 1.71 1.70 1.68 1.56 1.51 1.50 1.45 1.40 1.38 1.31 1.25 1.22 1.20 1.07 1.04 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S P:z S S S S P:x S S S P:z S P:y S S S S S S S P:y S P:x S S P:z S S -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -7.230 -18.745 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 108 111 151 158 154 160 157 150 153 155 326 229 87 87 222 330 331 152 228 223 219 149 339 150 227 221 152 149 327 319 323 153 225 110 338 220 109 332 322 C C C C C C C C C C H H N N H H H C H H H C H C H H C C H H H C H C H H C H H -16.403 2.00 199 A 13.16 12.57 7.04 5.68 5.27 5.19 3.98 3.74 3.73 3.61 2.35 2.29 1.90 1.56 -1.53 1.50 1.43 1.36 1.19 1.19 1.15 1.13 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 S S P:z S S S P:x S S S S S S S P:x S P:x S P:z P:y S S P:y -13.915 -13.915 -7.230 -6.626 -13.915 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 4.695 -6.626 -7.230 -13.915 -5.426 -5.426 -6.626 -13.915 -5.426 2.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.00 1.00 1.00 2.00 0.67 0.67 1.00 2.00 0.67 136 134 88 274 96 270 135 275 271 269 276 277 131 133 135 281 88 95 95 94 278 130 96 C C N H C H C H H H H H C C C H N C C C H C C -16.394 2.00 200 A 11.09 9.95 5.15 5.00 4.59 3.68 3.66 3.47 3.18 2.96 2.63 2.61 2.53 2.45 2.30 2.26 2.24 1.95 1.92 1.79 1.50 1.35 1.29 -1.18 1.16 1.12 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S P:x S P:z S S S P:y P:z S S S S S S S S S P:z P:y S S P:x -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -7.230 -6.626 -5.426 -13.915 -6.626 -13.915 -5.426 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -7.230 -13.915 -6.626 -5.426 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 0.67 161 163 164 166 359 193 86 191 162 172 358 105 105 86 192 353 170 196 352 195 360 361 194 162 86 107 343 165 C C C C H H N H C C H C C N H H C H H H H H H C N C H C -16.350 2.00 201 A 7.91 7.86 4.68 4.52 3.72 3.72 3.41 3.02 2.94 2.80 2.41 2.33 2.27 2.13 2.01 1.94 1.92 1.91 1.78 1.74 1.72 1.68 1.66 1.59 1.36 1.34 1.32 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z S S S S S S P:x S S S S S S S S S S S S P:x S S S S S S -13.915 -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -7.230 -13.915 -6.626 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 2.00 2.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 2.00 1.00 1.00 1.00 2.00 164 166 169 86 170 172 104 196 195 360 86 161 194 361 107 163 168 188 354 190 189 353 167 165 359 105 343 346 342 165 C C C N C C C H H H N C H H C C C H H H H H C C H C H H H C -16.117 2.00 202 A 8.05 7.65 7.61 6.39 6.32 2.69 2.46 2.33 2.26 2.23 2.23 2.22 2.18 2.07 1.99 1.97 1.95 1.84 1.77 1.56 1.39 1.34 1.33 1.32 1.23 1.23 1.21 1.19 1.14 1.13 1.10 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:x S S P:z S S S P:x S S S S S S S S S S P:x S P:z S S S S P:y S S S P:y -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -5.426 -6.626 -13.915 -13.915 -6.626 -7.230 -6.626 -6.626 -6.626 -5.426 2.00 2.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 155 157 158 160 87 225 323 109 319 322 335 156 226 153 150 154 334 151 317 224 325 318 110 109 149 329 110 108 222 87 219 339 229 110 C C C C N H H C H H H C H C C C H C H H H H C C C H C C H N H H H C -16.053 2.00 203 A 10.63 7.26 6.85 5.38 4.62 4.49 4.28 3.95 3.43 2.84 2.83 2.81 2.68 2.38 2.38 2.30 2.28 2.23 2.14 2.09 2.03 1.89 1.58 1.35 1.26 1.17 1.15 1.07 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S P:z S P:x S S S P:z S S S P:y P:y P:x S P:z S S S P:z -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -7.230 -6.626 -7.230 -6.626 -6.626 -13.915 -5.426 -6.626 -13.915 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 4.695 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 2.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.00 115 113 124 93 98 263 264 122 247 205 84 265 84 204 203 114 114 248 123 246 84 113 114 256 123 260 259 245 114 C C C C C H H C H H N H N H H C C H C H N C C H C H H H C -16.002 2.00 204 A 10.21 7.31 6.24 5.98 5.63 5.28 4.41 4.21 3.36 2.89 2.87 2.81 2.68 2.49 2.41 2.35 1.97 1.92 1.90 1.76 1.68 1.64 1.60 1.28 -1.17 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S P:y S S S S S S S P:z S S S P:z S S S S S S P:z P:x -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 4.695 -5.426 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.67 127 133 125 131 95 88 213 214 94 211 287 212 126 126 210 209 286 88 280 281 285 284 206 132 126 125 C C C C C N H H C H H H C C H H H N H H H H H C C C -15.891 2.00 205 A 8.92 8.41 7.45 6.00 5.65 5.59 3.67 3.36 3.24 3.13 3.02 2.61 2.53 2.53 2.39 2.22 2.13 2.13 1.85 1.78 1.60 1.59 1.35 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:z S S S S S S S S S P:y S S P:z S S P:x P:z P:x -13.915 -13.915 -13.915 -13.915 -13.915 -7.230 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 142 145 143 103 140 85 240 102 238 241 239 237 141 236 311 85 310 306 141 312 313 85 140 144 C C C C C N H C H H H H C H H N H H C H H N C C -15.706 2.00 206 A 10.98 7.38 6.91 6.56 5.68 4.42 4.34 4.19 3.55 3.42 2.69 2.25 2.20 2.18 2.10 2.06 1.75 1.73 1.57 1.45 1.32 1.25 1.24 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S S S S S S S S S S S P:y S S S P:x S P:z -13.915 -13.915 -7.230 -13.915 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -7.230 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 175 173 83 184 89 90 392 182 394 393 366 367 365 380 174 381 374 183 174 372 371 370 183 375 83 C C N C C C H C H H H H H H C H H C C H H H C H N -15.415 2.00 207 A 14.45 9.08 9.08 6.45 6.20 5.89 5.47 4.84 4.39 4.34 2.88 2.69 2.48 2.15 -1.57 1.51 1.49 1.31 1.28 -1.19 -1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 S S S S S S S P:y S S P:x P:x S S P:x P:x S P:y S P:y P:x -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -13.915 4.695 -5.426 -13.915 -5.426 -13.915 4.695 4.695 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 0.00 0.67 2.00 0.67 2.00 0.00 0.00 168 362 363 167 169 356 357 167 189 190 169 168 188 107 168 104 165 168 166 167 169 C H H C C H H C H H C C H C C C C C C C C -15.408 2.00 208 A 12.40 7.05 6.67 6.40 4.02 4.02 3.58 3.46 3.16 2.70 2.54 2.45 2.39 2.30 2.12 1.96 1.65 1.61 1.59 1.56 1.34 1.32 1.31 1.28 1.22 -1.14 -1.14 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 S S S S S S P:z S S S S P:x P:z S S S S S S S P:z S P:y S P:x P:z P:z P:z S -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -13.915 -5.426 -5.426 -6.626 -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -5.426 -18.745 -7.230 -6.626 -5.426 4.695 4.695 -5.426 -6.626 2.00 1.00 1.00 2.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 0.67 0.67 1.00 2.00 1.00 2.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 0.67 0.00 0.00 0.67 1.00 138 315 314 139 235 234 137 147 309 233 137 139 100 308 148 297 103 296 101 295 138 85 85 307 138 138 137 146 294 C H H C H H C C H H C C C H C H C H C H C N N H C C C C H -15.328 2.00 209 A 7.32 4.31 4.17 3.40 3.31 2.91 2.81 2.66 2.59 2.54 2.53 2.44 2.39 2.36 2.30 2.26 1.78 1.71 1.69 1.68 1.58 1.51 1.47 1.42 1.41 1.37 1.33 1.32 1.20 1.18 1.18 1.10 1.09 1.06 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:x S S S S S S S S S P:y S S S S S S S S S S S S S S P:z S S S S P:x -13.915 -6.626 -6.626 -13.915 -13.915 -13.915 -5.426 -13.915 -6.626 -13.915 -18.745 -13.915 -13.915 -13.915 -13.915 -6.626 -5.426 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 2.00 1.00 1.00 2.00 2.00 2.00 0.67 2.00 1.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 117 199 198 118 123 124 116 115 243 114 84 121 97 98 93 242 113 245 262 263 116 250 244 203 204 120 256 205 264 197 268 122 200 252 265 249 99 C H H C C C C C H C N C C C C H C H H H C H H H H C H H H H H C H H H H C -15.297 2.00 210 A 7.67 6.42 4.84 4.27 3.74 3.16 2.79 2.77 2.71 2.68 2.58 2.46 2.31 2.23 2.21 2.03 2.03 2.00 1.68 1.51 1.51 1.43 1.36 1.17 1.13 1.12 1.10 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S P:z S S S S S S S S S S P:z P:y P:y S S S P:z -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -7.230 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -18.745 -13.915 -6.626 -5.426 -5.426 -5.426 -13.915 -6.626 -6.626 -5.426 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 0.67 0.67 0.67 2.00 1.00 1.00 0.67 160 150 109 220 219 319 158 149 317 324 151 87 157 336 318 159 229 227 155 87 110 325 149 151 108 153 337 228 111 C C C H H H C C H H C N C H H C H H C N C H C C C C H H C -15.270 2.00 211 A 14.90 8.70 8.60 7.65 5.24 5.01 3.71 3.10 2.83 2.09 2.05 2.03 2.01 1.99 1.71 1.69 -1.64 1.63 1.45 1.38 -1.34 1.31 1.23 1.22 1.17 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 S S S S S S S P:y S S S P:x S S P:z S P:y P:y P:y S P:y S P:z P:x S P:x P:y -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -13.915 -13.915 -5.426 -6.626 -13.915 -5.426 -18.745 4.695 -5.426 -5.426 -6.626 4.695 -6.626 -5.426 -5.426 -13.915 -7.230 -5.426 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 0.67 1.00 2.00 0.67 2.00 0.00 0.67 0.67 1.00 0.00 1.00 0.67 0.67 2.00 1.00 0.67 129 130 207 208 217 215 216 128 288 128 94 112 289 96 128 88 129 129 112 276 128 279 130 130 112 88 130 C C H H H H H C H C C C H C C N C C C H C H C C C N C -15.227 2.00 212 A 6.22 3.94 3.88 3.86 3.36 3.23 3.16 3.11 2.87 2.52 2.49 2.22 2.09 2.07 2.00 1.91 1.84 1.83 1.74 1.74 1.68 1.67 1.64 1.62 1.61 1.57 1.45 1.44 1.40 1.31 1.25 1.22 1.21 1.16 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S P:z S S S S P:z S S S S S S S S P:y S P:z P:x S S S S -13.915 -18.745 -6.626 -13.915 -13.915 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -13.915 -13.915 -5.426 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -7.230 -5.426 -6.626 -6.626 -6.626 -13.915 2.00 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 2.00 2.00 0.67 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 2.00 177 83 388 180 92 175 389 89 178 397 390 375 90 176 374 377 91 181 91 378 395 399 184 174 372 391 373 92 392 83 179 394 393 396 183 C N H C C C H C C H H H C C H H C C C H H H C C H H H C H N C H H H C -15.162 2.00 213 A 9.08 6.38 5.06 4.92 4.85 3.51 3.24 3.11 3.06 2.77 2.60 2.46 2.34 2.26 2.16 1.91 1.81 1.64 1.49 1.36 1.24 1.23 1.20 1.15 1.15 1.10 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S P:y S S P:z P:z S S S S P:x S P:z P:x -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -13.915 -6.626 -6.626 -7.230 -6.626 -5.426 -5.426 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 153 338 152 339 333 154 110 221 150 157 220 222 149 332 336 155 152 219 223 152 153 330 151 227 225 87 334 154 154 C H C H H C C H C C H H C H H C C H H C C H C H H N H C C -15.155 2.00 214 A 4.35 4.16 4.02 3.76 3.33 3.26 3.20 3.19 3.10 2.84 2.68 2.68 2.67 2.54 2.22 2.19 1.92 1.86 1.82 1.78 1.74 1.71 1.71 1.63 1.52 1.42 1.38 1.38 1.35 1.21 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S S S S P:z P:z S S P:y P:x S S S S S S S S -6.626 -13.915 -13.915 -6.626 -13.915 -13.915 -6.626 -13.915 -6.626 -13.915 -6.626 -18.745 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -5.426 -5.426 -6.626 -13.915 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -13.915 1.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 308 137 147 303 138 102 315 145 314 101 309 85 305 297 100 302 144 296 137 138 295 148 100 143 301 304 236 238 141 237 300 142 H C C H C C H C H C H N H H C H C H C C H C C C H H H H C H H C -15.023 2.00 215 A 7.18 4.16 3.95 3.69 3.61 3.37 3.23 3.12 3.06 2.97 2.86 2.32 2.09 2.03 2.02 1.98 1.87 1.80 1.75 1.68 1.67 1.63 1.60 1.52 1.46 1.46 1.42 1.31 1.28 1.23 1.23 1.19 1.09 1.06 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S P:y S S S S S S S S S S S S S P:x S S S S S S P:z S S S S P:x P:y -13.915 -18.745 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -5.426 -13.915 -13.915 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 2.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 0.67 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 0.67 106 86 351 349 172 162 350 348 104 104 163 165 167 105 171 191 357 364 353 170 354 356 343 167 341 107 342 193 187 185 170 166 192 195 347 107 106 C N H H C C H H C C C C C C C H H H H C H H H C H C H H H H C C H H H C C -14.981 2.00 216 A 9.22 6.77 5.65 5.14 4.13 3.94 3.57 3.34 3.28 3.06 2.95 2.83 2.68 2.55 2.27 2.25 2.16 1.97 1.96 1.61 1.58 1.52 1.51 1.49 1.47 1.45 1.21 1.14 1.11 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S P:y S S P:z P:x S S S S S P:y P:x P:y P:x P:y P:x S P:x -13.915 -6.626 -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -13.915 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -13.915 -5.426 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 0.67 123 197 117 268 198 124 122 260 116 199 259 204 203 84 262 118 122 98 242 205 249 243 261 122 124 98 116 123 123 97 117 C H C H H C C H C H H H H N H C C C H H H H H C C C C C C C C -14.971 2.00 217 A 4.76 4.61 4.41 3.81 3.65 3.42 2.91 2.68 2.65 2.44 2.39 2.30 2.29 2.24 2.16 2.14 1.95 1.91 1.91 1.88 1.83 1.81 1.74 1.71 1.70 1.68 1.63 1.59 1.58 1.55 1.41 1.37 1.32 1.27 1.27 1.12 1.12 1.11 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S P:y S P:x S S S S S S S P:y S S P:y S S S P:y S P:z S S S S S S S S S P:y S P:y -13.915 -6.626 -13.915 -6.626 -13.915 -13.915 -13.915 -6.626 -5.426 -13.915 -5.426 -18.745 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -7.230 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -5.426 2.00 1.00 2.00 1.00 2.00 2.00 2.00 1.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 126 282 132 292 133 127 135 206 112 136 125 88 289 128 94 112 213 288 128 210 209 95 212 211 273 88 290 134 95 291 214 272 208 271 269 280 129 129 270 133 C H C H C C C H C C C N H C C C H H C H H C H H H N H C C H H H H H H H C C H C -14.901 2.00 218 A 4.68 4.56 4.55 4.12 3.89 3.71 3.48 3.34 3.34 3.12 3.02 2.70 2.69 2.33 2.33 2.29 2.29 2.26 2.21 2.12 1.56 1.51 1.48 1.41 1.33 1.28 1.25 1.24 1.14 1.11 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S S S S S S S P:y S S S S S S P:y S S P:y P:z S P:x P:x S S S S P:z P:z S -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -5.426 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -13.915 -18.745 -5.426 -5.426 -6.626 -5.426 -5.426 -13.915 -13.915 -6.626 -13.915 -5.426 -5.426 -13.915 1.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 1.00 2.00 2.00 1.00 1.00 1.00 0.67 2.00 2.00 0.67 0.67 1.00 0.67 0.67 2.00 2.00 1.00 2.00 0.67 0.67 2.00 331 327 111 111 336 330 333 149 337 108 108 220 152 150 332 326 338 149 153 87 152 108 227 149 150 160 151 221 110 152 153 154 H H C C H H H C H C C H C C H H H C C N C C H C C C C H C C C C -14.779 2.00 219 A 8.28 6.27 6.10 5.18 4.65 4.05 3.98 3.53 3.27 2.84 2.53 2.37 2.30 2.14 1.90 1.74 1.68 1.66 1.58 1.52 1.38 1.35 1.34 1.32 1.31 1.27 1.20 1.19 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S S S S S S P:y S P:z P:z P:z S P:x P:x S P:x P:z P:x P:y S -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 177 389 180 176 388 391 382 390 178 395 179 181 397 384 400 178 399 176 92 83 383 91 181 396 180 177 179 177 376 C H C C H H H H C H C C H H H C H C C N H C C H C C C C H -14.738 2.00 220 A 7.47 5.64 4.01 3.84 3.81 3.25 3.07 2.92 2.66 2.37 2.33 2.24 2.12 2.11 2.04 1.96 1.95 1.93 1.90 1.88 1.82 1.67 1.65 1.60 1.58 1.46 1.44 1.42 1.34 1.33 1.32 1.24 1.21 1.12 1.08 -1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S S S S S S S S S S S S S S S S S S S P:x P:y P:y S S S P:y P:z S S P:y P:x P:y S S P:y -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -7.230 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 4.695 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.00 141 147 232 231 144 296 142 297 145 146 148 298 241 239 230 294 316 312 140 313 85 140 103 295 299 237 101 146 236 240 141 148 142 238 293 141 C C H H C H C H C C C H H H H H H H C H N C C H H H C C H H C C C H H C -14.733 2.00 221 A 12.87 7.40 7.37 7.21 4.67 4.27 3.20 3.06 2.76 2.73 2.49 2.06 2.05 2.00 2.00 1.93 1.62 1.60 1.59 1.57 1.37 1.30 1.16 1.15 -1.14 -1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S P:y S S S S S S P:z P:x S S P:z P:y S S S P:x P:y P:y -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 -13.915 -6.626 -5.426 -5.426 -6.626 -6.626 -13.915 -5.426 4.695 4.695 2.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 2.00 1.00 0.67 0.67 1.00 1.00 2.00 0.67 0.00 0.00 120 266 121 267 201 202 200 119 119 257 254 262 99 258 99 121 116 261 116 120 253 198 117 120 119 120 C H C H H H H C C H H H C H C C C H C C H H C C C C -14.640 2.00 222 A 4.08 4.02 3.79 3.71 3.57 3.43 3.38 3.33 3.24 3.24 3.15 3.06 3.01 2.61 2.55 2.52 2.40 2.15 2.00 1.98 1.97 1.85 1.84 1.52 1.51 1.49 1.45 1.43 1.25 1.24 1.23 1.13 1.11 1.08 1.08 -1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x S S S S S S S P:x S S S S P:z S P:z S S S S S S S P:y S P:z S S S S P:y S P:z S P:x P:x S -5.426 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -5.426 -6.626 -6.626 -6.626 -13.915 -5.426 -13.915 -5.426 -13.915 -6.626 -13.915 -18.745 -6.626 -13.915 -6.626 -5.426 -6.626 -7.230 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -5.426 -13.915 -7.230 4.695 -6.626 0.67 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 2.00 0.67 2.00 1.00 2.00 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 1.00 0.00 1.00 91 376 379 383 180 385 91 377 176 384 378 391 179 92 92 179 90 382 181 83 373 176 400 179 372 83 389 390 370 177 92 386 90 173 83 176 398 C H H H C H C H C H H H C C C C C H C N H C H C H N H H H C C H C C N C H -14.553 2.00 223 A 6.36 5.99 5.69 4.69 4.47 4.43 3.60 3.59 3.32 3.30 2.80 2.75 2.61 2.53 2.51 2.51 2.34 2.24 2.15 1.89 1.82 1.69 1.68 1.67 1.66 1.53 1.53 1.48 -1.34 -1.32 1.31 1.29 1.27 1.25 -1.12 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 S S S S S S S S S P:y P:z S S S S P:y P:z S S P:z P:z S S S S P:y P:y S P:y P:y P:z S P:z P:z P:z P:y S -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 -13.915 -6.626 -13.915 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 4.695 4.695 -5.426 -13.915 -5.426 -5.426 4.695 -5.426 -6.626 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 0.67 0.67 1.00 1.00 0.67 0.67 2.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 0.00 0.67 2.00 0.67 0.67 0.00 0.67 1.00 141 232 144 140 316 312 231 313 230 140 85 301 143 311 145 141 102 310 298 101 144 142 236 237 239 103 142 241 140 141 143 146 145 146 144 101 296 C H C C H H H H H C N H C H C C C H H C C C H H H C C H C C C C C C C C H -14.489 2.00 224 A 13.04 7.79 6.93 5.84 4.92 4.26 4.02 3.97 3.78 3.62 2.71 2.71 2.50 2.48 2.28 1.77 1.63 -1.55 1.48 1.34 1.34 -1.26 1.25 1.12 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 S S S S S S S S S P:x P:x P:y S P:x S S P:x P:x S P:z P:y P:x P:z S S S -13.915 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -13.915 -6.626 -5.426 4.695 -6.626 -5.426 -5.426 4.695 -5.426 -6.626 -6.626 -13.915 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 2.00 1.00 0.67 0.00 1.00 0.67 0.67 0.00 0.67 1.00 1.00 2.00 171 345 344 172 347 170 342 346 341 170 106 170 343 171 165 348 172 171 186 172 106 170 107 187 355 105 C H H C H C H H H C C C H C C H C C H C C C C H H C -14.475 2.00 225 A 13.34 8.64 7.53 5.01 4.81 4.80 4.52 3.76 3.75 3.66 2.77 2.31 2.06 1.94 1.93 1.67 1.65 1.56 -1.36 -1.36 1.17 1.16 1.12 1.11 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 S S S S S S S S S P:z P:y P:z S S P:x S P:z P:y P:z P:z P:x S P:z S S S -13.915 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 -6.626 -13.915 -5.426 -13.915 -5.426 -5.426 4.695 4.695 -5.426 -6.626 -5.426 -13.915 -6.626 -6.626 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 2.00 0.67 2.00 0.67 0.67 0.00 0.00 0.67 1.00 0.67 2.00 1.00 1.00 183 369 368 184 370 182 371 367 365 182 83 90 366 174 184 180 183 182 182 183 90 386 184 175 387 390 C H H C H C H H H C N C H C C C C C C C C H C C H H -14.423 2.00 226 A 4.45 3.82 3.78 3.61 3.29 3.28 2.71 2.69 2.64 2.62 2.48 2.46 2.44 2.05 1.93 1.93 1.78 1.72 1.66 1.59 1.58 1.53 1.53 1.52 1.45 1.44 1.43 1.43 1.39 1.26 1.25 1.23 1.19 1.17 1.10 1.07 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S S S S S S S S S S S S S S S S S S S P:z S P:y S S P:z P:x S P:y P:x P:z P:x P:y -13.915 -6.626 -7.230 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -13.915 -13.915 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -13.915 -13.915 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -7.230 -5.426 -13.915 -5.426 -5.426 -5.426 -5.426 -5.426 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 2.00 0.67 0.67 0.67 0.67 0.67 114 250 84 255 119 122 260 259 258 113 256 197 248 123 115 98 267 268 116 263 254 257 120 97 198 93 265 113 262 266 84 122 117 114 97 97 93 120 C H N H C C H H H C H H H C C C H H C H H H C C H C H C H H N C C C C C C C -14.421 2.00 227 A 8.97 6.40 5.57 5.56 5.05 4.10 4.07 3.58 3.33 3.16 2.87 2.63 2.53 2.27 2.20 2.13 1.97 1.92 1.70 1.64 1.64 1.47 1.28 1.25 1.15 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S P:z S S S S S S S P:y P:z S S S P:y P:z P:z S P:y S P:z -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -13.915 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 2.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 132 290 131 135 291 284 285 131 273 272 136 133 278 209 210 133 94 271 269 134 94 132 134 270 132 211 135 C H C C H H H C H H C C H H H C C H H C C C C H C H C -14.407 2.00 228 A 10.43 9.29 6.94 6.30 5.38 4.86 3.88 3.78 3.65 3.19 2.87 2.58 2.57 2.41 2.07 1.88 1.79 1.60 1.54 -1.53 1.51 1.47 1.37 1.36 1.13 1.09 1.08 -1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 S S S S S S S S S P:z P:x P:z S S P:z S S P:z P:z P:z P:z P:y P:x S S S P:y P:z -13.915 -6.626 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -13.915 -6.626 -5.426 -13.915 -6.626 -7.230 -5.426 4.695 -5.426 -7.230 -5.426 -6.626 -6.626 -6.626 -5.426 4.695 2.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 1.00 0.67 2.00 1.00 1.00 0.67 0.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.00 159 321 320 160 158 323 322 317 318 159 158 109 156 319 160 157 327 87 152 159 108 87 159 218 340 226 111 160 C H H C C H H H H C C C C H C C H N C C C N C H H H C C -14.370 2.00 229 A 6.90 5.97 5.50 4.13 3.65 3.09 3.07 3.01 2.90 2.89 2.50 2.45 2.14 2.07 1.89 1.78 1.77 1.74 1.62 1.61 1.59 1.51 1.47 1.45 1.43 1.21 1.17 1.17 1.12 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S S S S S P:z S S S P:z S S P:y S P:z S S S S S S S S S S -13.915 -6.626 -6.626 -13.915 -6.626 -13.915 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -13.915 -13.915 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -13.915 -6.626 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -6.626 2.00 1.00 1.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 1.00 2.00 2.00 0.67 1.00 1.00 0.67 1.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 135 275 272 134 273 131 136 285 284 271 134 277 94 132 131 290 279 96 269 135 112 291 278 274 126 292 283 270 289 287 C H H C H C C H H H C H C C C H H C H C C H H H C H H H H H -14.333 2.00 230 A 9.38 7.50 6.85 6.48 5.70 5.12 4.82 3.22 2.85 2.69 2.63 2.52 2.48 2.48 1.83 1.80 1.74 1.73 1.66 1.57 1.56 1.34 1.31 1.27 -1.15 1.12 1.11 1.08 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S S P:x S P:x S P:y P:x P:x S S P:y S S S S S S P:x S P:x S S S P:z S -13.915 -6.626 -13.915 -6.626 -6.626 -6.626 -7.230 -13.915 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -13.915 -6.626 -13.915 -13.915 -5.426 -6.626 4.695 -6.626 -6.626 -13.915 -5.426 -6.626 2.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 2.00 0.67 1.00 0.00 1.00 1.00 2.00 0.67 1.00 174 386 173 387 380 381 83 175 89 394 173 174 175 393 384 174 370 369 183 371 182 179 173 391 174 392 378 89 179 368 C H C H H H N C C H C C C H H C H H C H C C C H C H H C C H -14.301 2.00 231 A 8.76 6.47 6.24 5.21 5.06 4.64 4.41 3.82 3.73 3.47 3.32 2.73 2.68 2.41 2.27 2.22 2.07 2.06 -1.72 1.68 1.67 -1.55 1.51 1.50 1.48 1.38 1.29 1.11 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 S S S S S P:y S P:y S P:y S S S P:x P:x S S S P:y P:y S P:y S P:x S S P:x P:x S P:z S -13.915 -6.626 -6.626 -6.626 -13.915 -5.426 -6.626 -5.426 -13.915 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -13.915 4.695 -5.426 -6.626 4.695 -6.626 -7.230 -13.915 -6.626 -5.426 -5.426 -6.626 -5.426 -13.915 2.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 2.00 0.00 0.67 1.00 0.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 2.00 156 334 218 340 155 110 335 155 157 156 329 328 226 111 155 224 330 110 155 157 325 156 225 87 158 323 109 110 321 155 159 C H H H C C H C C C H H H C C H H C C C H C H N C H C C H C C -14.245 2.00 232 A 11.16 8.61 5.59 5.53 5.38 5.35 4.81 3.78 3.64 3.34 3.17 2.69 2.49 2.40 2.10 2.08 2.06 -1.71 1.58 1.56 1.38 1.36 1.36 1.30 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 S S P:y S S S S P:x S S S S P:x S S P:x S P:x S P:z P:x P:x P:y P:z S -13.915 -6.626 -5.426 -13.915 -6.626 -6.626 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -13.915 -6.626 -5.426 -6.626 4.695 -6.626 -5.426 -7.230 -5.426 -7.230 -5.426 -13.915 2.00 1.00 0.67 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 1.00 0.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 162 185 105 161 364 358 163 161 192 352 191 348 162 106 193 163 354 162 359 104 86 107 86 161 107 C H C C H H C C H H H H C C H C H C H C N C N C C -14.232 2.00 233 A 6.56 5.43 5.00 4.63 3.99 3.20 3.07 3.07 2.93 2.88 2.74 2.67 2.62 2.47 2.45 2.34 2.15 2.05 2.03 1.85 1.70 1.69 1.57 1.54 1.43 1.40 1.29 1.25 1.22 1.22 1.21 1.12 1.10 -1.09 1.06 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 S S S S S S P:y P:x S S S S S P:z P:z S S S S S S P:x S P:y P:y P:x S S S P:y S S P:z P:x P:y S P:y P:y -6.626 -13.915 -13.915 -6.626 -6.626 -13.915 -5.426 -7.230 -13.915 -6.626 -13.915 -6.626 -6.626 -7.230 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -18.745 -5.426 -5.426 -5.426 -13.915 -6.626 -6.626 -5.426 -6.626 -13.915 -5.426 4.695 -5.426 -6.626 -5.426 -5.426 1.00 2.00 2.00 1.00 1.00 2.00 0.67 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 0.67 0.67 0.67 2.00 1.00 1.00 0.67 1.00 2.00 0.67 0.00 0.67 1.00 0.67 0.67 255 114 113 249 248 97 97 84 115 256 119 258 247 84 99 265 253 257 251 250 246 93 84 93 98 113 98 252 263 114 264 93 115 113 99 259 120 119 H C C H H C C N C H C H H N C H H H H H H C N C C C C H H C H C C C C H C C -14.158 2.00 234 A 10.25 7.71 7.00 5.71 4.98 4.30 3.62 3.61 3.50 2.85 2.72 2.44 1.92 1.76 1.68 1.66 1.60 1.60 1.57 1.48 1.40 1.39 1.34 1.34 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:x S P:y S S S S S S P:z S P:y S S P:z P:x S S S S -13.915 -6.626 -13.915 -6.626 -6.626 -5.426 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 -13.915 -13.915 -5.426 -6.626 -5.426 -13.915 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 2.00 1.00 2.00 1.00 1.00 0.67 2.00 0.67 1.00 1.00 1.00 1.00 2.00 2.00 0.67 1.00 0.67 2.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 165 186 164 361 187 164 166 107 194 355 360 195 171 170 166 196 166 162 345 107 165 347 346 344 354 C H C H H C C C H H H H C C C H C C H C C H H H H -14.109 2.00 235 A 5.31 5.06 4.55 4.35 4.11 3.98 3.88 3.58 3.30 3.29 3.29 2.99 2.93 2.72 2.72 1.83 1.75 1.63 1.58 1.56 1.46 1.45 1.45 1.31 1.30 1.30 1.29 1.25 1.24 1.18 1.16 1.15 1.14 1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x S S S S S S S S S S S S P:z S P:z S S P:x S P:z P:z S P:z P:x S S S S P:x S P:z -13.915 -6.626 -13.915 -5.426 -6.626 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -13.915 -6.626 -13.915 -5.426 -6.626 -5.426 -6.626 -18.745 -5.426 -6.626 -5.426 -5.426 -6.626 -7.230 -5.426 -13.915 -6.626 -13.915 -6.626 -5.426 -6.626 -5.426 2.00 1.00 2.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 2.00 0.67 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 2.00 1.00 2.00 1.00 0.67 1.00 0.67 146 300 144 101 316 310 143 296 301 299 298 147 230 101 311 102 144 305 147 306 85 146 294 145 143 297 85 103 148 237 145 236 102 304 146 C H C C H H C H H H H C H C H C C H C H N C H C C H N C C H C H C H C -14.105 2.00 236 A 6.52 6.25 5.96 4.48 4.06 3.80 3.23 2.95 2.85 2.44 2.44 2.36 2.36 2.05 1.97 1.89 1.81 1.81 1.72 1.66 1.60 1.60 1.59 1.57 1.40 1.28 1.28 1.26 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S S P:y S P:x S S S S P:x S S S S S P:x S P:y P:z S P:z P:x P:z S S P:z -13.915 -13.915 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -5.426 -6.626 -13.915 -6.626 -13.915 -5.426 -6.626 -13.915 -6.626 -13.915 -6.626 -5.426 -13.915 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -18.745 -6.626 -5.426 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 1.00 2.00 0.67 1.00 2.00 1.00 2.00 1.00 0.67 2.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 1.00 0.67 126 125 292 286 283 206 88 287 126 289 127 212 112 112 282 128 213 95 280 125 132 129 128 208 95 88 127 88 281 112 C C H H H H N H C H C H C C H C H C H C C C C H C N C N H C -13.805 2.00 237 A 17.17 6.67 6.54 6.46 5.11 4.30 3.82 3.07 2.69 2.57 2.40 2.35 2.28 1.98 1.95 1.93 1.92 1.60 1.52 1.41 1.39 1.35 1.21 1.18 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:z S P:z P:z S P:y S P:y S P:y S P:x P:z P:y S S P:x S S S S P:y P:x S -7.230 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -13.915 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 2.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 87 109 326 108 325 111 110 329 158 324 149 109 108 322 109 150 111 327 330 158 328 332 331 219 152 87 320 N C H C H C C H C H C C C H C C C H H C H H H H C N H -13.625 2.00 238 A 13.53 7.77 6.79 6.24 5.57 4.86 4.73 4.67 4.19 3.87 2.40 2.34 1.99 1.96 1.93 1.91 1.48 1.39 1.38 1.24 1.24 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:x S S P:y P:y P:y S S P:x P:z P:y P:x S P:x S S P:x S P:y -7.230 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -13.915 -7.230 -6.626 -5.426 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 2.00 1.00 1.00 0.67 85 100 303 101 300 304 102 137 85 306 308 103 100 143 140 310 146 313 102 85 315 101 N C H C H H C C N H H C C C C H C H C N H C -13.591 2.00 239 A 9.45 7.27 6.31 5.85 5.67 4.25 3.55 3.44 2.98 2.86 2.78 2.44 2.31 2.25 2.15 1.99 1.91 1.73 1.62 1.61 1.54 1.47 1.40 1.36 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y S S S P:x S S S P:y P:x S P:x P:x S P:y S S S S S P:y S -7.230 -7.230 -5.426 -5.426 -13.915 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -13.915 -5.426 -5.426 -6.626 -5.426 -6.626 -13.915 -6.626 -6.626 -6.626 -5.426 -13.915 1.00 1.00 0.67 0.67 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 2.00 0.67 0.67 1.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 2.00 87 87 111 108 156 330 218 109 340 331 325 111 149 157 153 110 226 152 224 155 327 339 329 157 110 N N C C C H H C H H H C C C C C H C H C H H H C C -13.518 2.00 240 A 14.45 7.14 6.41 6.12 5.46 5.24 5.16 4.81 3.89 3.33 3.25 1.61 1.45 1.43 1.23 1.17 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:x P:x S S S S P:y S P:y S S P:z S -7.230 -5.426 -5.426 -5.426 -5.426 -7.230 -6.626 -6.626 -6.626 -6.626 -7.230 -13.915 -5.426 -6.626 -6.626 -5.426 -13.915 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 0.67 2.00 86 104 106 105 107 86 351 349 352 355 86 165 170 187 362 104 106 N C C C C N H H H H N C C H H C C -13.468 2.00 241 A 8.90 6.99 6.63 6.59 5.09 4.87 4.73 4.14 3.91 2.94 2.79 2.71 2.49 2.14 2.07 2.00 1.59 1.50 1.49 1.38 1.34 1.31 1.26 1.13 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:z S P:y S S P:z S P:z P:x S P:z P:y P:x P:z P:z S P:y S P:y P:y S S S P:x -7.230 -6.626 -5.426 -5.426 -6.626 -7.230 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -13.915 -5.426 -5.426 -13.915 -13.915 -6.626 -5.426 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 2.00 0.67 0.67 2.00 2.00 1.00 0.67 84 250 99 97 246 84 253 252 116 261 93 122 259 98 93 98 99 113 247 122 93 98 116 98 97 266 97 N H C C H N H H C H C C H C C C C C H C C C C C C H C -13.383 2.00 242 A 14.12 7.48 5.76 5.65 4.63 4.27 4.21 4.21 3.90 3.39 3.26 3.14 2.68 2.61 2.38 2.01 1.85 1.83 1.49 1.45 1.42 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S S S P:x P:y P:z P:x P:x P:y P:y P:x S S S S P:x S P:z S P:y -7.230 -5.426 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -13.915 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 2.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 88 96 278 277 282 112 88 94 128 95 134 112 94 96 275 280 207 134 288 128 289 135 N C H H H C N C C C C C C C H H H C H C H C -13.353 2.00 243 A 8.39 7.38 6.84 6.50 6.03 5.12 4.74 3.54 3.52 3.49 2.95 2.83 2.74 2.34 2.24 2.16 1.96 1.74 1.69 1.51 1.37 1.36 1.28 1.28 1.27 1.18 1.01 1.00 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:x S P:x P:y S S S P:z S S P:x P:z S P:z P:x P:y P:z P:y P:z S S S P:y P:y S -9.204 -14.129 -9.204 -9.204 3.299 -9.204 -9.204 -24.141 -24.141 -24.141 -9.204 -14.129 -24.141 -9.204 -9.204 3.299 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -24.141 -24.141 -24.141 -9.204 -9.204 -24.141 1.33 2.00 1.33 1.33 0.00 1.33 1.33 2.00 2.00 2.00 1.33 2.00 2.00 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 2.00 1.33 1.33 2.00 58 2 57 56 2 55 58 55 56 57 24 1 58 22 55 1 23 21 24 56 21 57 23 22 21 23 55 24 O P O O P O O O O O O P O O O P O O O O O O O O O O O O -13.261 2.00 244 A 8.16 6.92 5.94 5.66 4.68 4.59 4.51 3.39 3.38 3.36 3.35 3.24 3.20 2.62 2.43 2.30 2.24 2.19 1.81 1.80 1.28 1.27 1.26 1.10 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 P:z S P:x S P:y P:z P:x S S S P:y P:y P:z S S P:x P:y S P:y P:x S S S P:y -9.204 -14.129 -9.204 3.299 -9.204 -9.204 -9.204 -24.141 -24.141 -24.141 -9.204 -9.204 -9.204 -24.141 -14.129 -9.204 -9.204 3.299 -9.204 -9.204 -24.141 -24.141 -24.141 -9.204 1.33 2.00 1.33 0.00 1.33 1.33 1.33 2.00 2.00 2.00 1.33 1.33 1.33 2.00 2.00 1.33 1.33 0.00 1.33 1.33 2.00 2.00 2.00 1.33 24 1 22 1 24 23 21 23 22 21 23 21 58 24 2 56 57 2 58 55 55 56 57 22 O P O P O O O O O O O O O O P O O P O O O O O O -13.246 2.00 245 A 8.83 6.81 6.55 3.85 3.64 3.59 3.32 3.32 3.30 3.22 2.84 2.60 2.37 2.37 2.22 1.83 1.61 1.59 1.51 1.43 1.35 1.34 1.31 1.26 1.26 1.21 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:z S P:z P:y P:x S S P:x S S S S P:z P:z P:y S P:x P:x P:y P:z S S S S S -5.426 -6.626 -7.230 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -6.626 -5.426 -13.915 -6.626 -6.626 -13.915 -7.230 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -13.915 -6.626 -6.626 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 2.00 1.00 1.00 104 350 86 105 359 167 161 86 353 354 167 105 356 358 161 86 107 162 185 106 104 107 168 363 348 171 345 351 C H N C H C C N H H C C H H C N C C H C C C C H H C H H -13.153 2.00 246 A 8.61 7.49 7.22 6.90 6.02 5.48 4.86 3.84 3.78 3.41 2.99 2.79 2.25 2.15 2.04 2.03 1.92 1.77 1.41 1.36 1.17 1.16 1.11 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:z P:y P:z P:x S P:z S P:z S S P:z S P:z S P:x P:y P:x S P:x S S -7.230 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -7.230 -6.626 -7.230 -6.626 -5.426 -6.626 -6.626 -5.426 -13.915 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 2.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 83 376 91 92 91 176 179 83 382 83 379 90 374 384 180 92 89 373 176 177 177 372 90 378 385 N H C C C C C N H N H C H H C C C H C C C H C H H -13.081 2.00 247 A 7.70 7.27 5.56 5.02 4.70 4.05 3.45 3.29 3.17 3.14 3.10 3.05 2.85 2.77 2.70 2.26 2.16 2.16 2.11 2.02 1.77 1.54 1.43 1.15 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z S S P:y S P:x S P:x P:y S P:z P:x P:y S P:y S P:z P:z P:x S S S S -7.230 -7.230 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -13.915 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -13.915 -6.626 -13.915 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 2.00 0.67 1.00 0.67 0.67 0.67 1.00 2.00 1.00 2.00 88 88 112 283 281 112 276 94 274 134 95 279 95 96 96 94 125 287 94 125 128 282 96 288 95 N N C H H C H C H C C H C C C C C H C C C H C H C -13.045 2.00 248 A 9.06 8.77 8.63 7.12 6.45 5.44 4.63 4.55 3.69 2.50 2.39 2.11 1.65 1.61 1.59 1.54 1.49 1.33 1.27 1.23 1.13 1.10 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x S S P:x P:x S P:x S S P:y P:y P:z P:x S S P:x S P:y P:z P:z -7.230 -7.230 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -13.915 -5.426 -5.426 -5.426 -5.426 -13.915 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 2.00 0.67 0.67 0.67 0.67 2.00 1.00 0.67 1.00 0.67 0.67 0.67 85 85 101 103 307 301 140 137 313 100 305 103 147 140 138 102 100 309 141 308 103 103 140 N N C C H H C C H C H C C C C C C H C H C C C -12.972 2.00 249 A 11.31 10.10 5.86 5.09 4.79 4.24 3.72 3.57 3.45 3.12 2.73 2.49 2.36 2.31 2.04 2.03 1.95 1.85 1.69 1.37 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x S S P:y P:y P:z P:y S S P:x S P:y P:z S S P:x S S -5.426 -7.230 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -5.426 -6.626 -6.626 -5.426 -13.915 -6.626 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 2.00 1.00 99 84 116 84 262 254 117 97 116 98 251 245 122 259 84 117 199 249 93 98 198 C N C N H H C C C C H H C H N C H H C C H -12.872 2.00 250 A 8.67 6.96 5.70 4.78 4.41 4.18 3.70 3.59 3.59 3.38 3.17 3.15 3.10 3.06 2.88 2.40 2.33 2.07 2.04 1.99 1.94 1.60 1.31 1.21 1.17 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S P:z P:z S P:z P:z S P:x P:y P:x P:y P:x S S S P:x S P:z S S S S S S -5.426 -7.230 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -13.915 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 167 86 357 107 168 348 106 164 355 106 104 170 107 105 353 361 346 104 354 105 352 351 362 363 356 106 C N H C C H C C H C C C C C H H H C H C H H H H H C -12.839 2.00 251 A 7.71 6.61 5.32 3.74 3.70 3.33 3.31 3.28 3.22 3.05 3.02 2.87 2.84 2.73 2.57 2.40 2.29 2.25 2.21 2.07 1.95 1.69 1.69 1.50 1.25 1.22 1.16 1.16 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y S P:y P:y S S P:z P:y S P:x S P:x S S S S S S P:z P:z P:y P:z P:y P:x P:z P:z P:z -5.426 -7.230 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -13.915 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -7.230 -5.426 -5.426 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 92 83 90 370 91 83 378 372 182 182 379 179 377 176 373 385 368 383 90 384 183 92 179 179 92 177 83 91 90 C N C H C N H H C C H C H C H H H H C H C C C C C C N C C -12.757 2.00 252 A 7.59 6.87 4.50 4.36 4.11 4.00 3.97 3.74 3.64 3.53 3.32 2.92 2.71 2.63 2.59 2.02 1.87 1.85 1.62 1.40 1.31 1.28 1.26 1.15 1.13 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S P:x P:x S P:x P:x P:z S P:z P:z P:z S P:y S S P:x S S S S S P:y P:z S P:y -5.426 -5.426 -6.626 -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -13.915 -5.426 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 2.00 0.67 152 149 333 87 150 336 108 110 111 329 153 87 108 326 155 335 324 109 332 320 219 338 220 152 110 110 154 C C H N C H C C C H C N C H C H H C H H H H H C C C C -12.657 2.00 253 A 8.61 6.64 6.08 5.92 5.11 3.13 3.05 3.05 2.94 2.86 2.81 2.78 2.71 2.48 2.32 2.29 2.07 1.64 1.63 1.54 1.50 1.44 1.25 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:y P:y S P:x P:y P:y S P:x P:z S S P:y S P:z S S P:z P:y P:y S S -5.426 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -7.230 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -6.626 -13.915 -5.426 -5.426 -5.426 -6.626 -6.626 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 1.00 100 302 85 137 138 314 143 102 100 304 85 137 310 309 146 298 85 308 102 102 101 139 234 305 C H N C C H C C C H N C H H C H N H C C C C H H -12.653 2.00 254 A 9.11 6.61 6.58 5.08 4.55 4.15 3.40 3.09 2.76 2.64 2.55 2.52 2.34 2.04 1.97 1.80 1.80 1.79 1.69 1.68 1.57 1.53 1.23 1.18 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z S P:y P:z P:x S P:y S P:z P:x P:z S P:z P:z S P:y S S P:z P:x S S S -7.230 -5.426 -5.426 -7.230 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 86 105 167 86 356 86 104 168 347 164 353 168 107 170 362 167 169 354 104 352 360 107 106 361 350 363 N C C N H N C C H C H C C C H C C H C H H C C H H H -12.649 2.00 255 A 8.77 7.39 6.28 4.70 4.47 3.24 3.19 3.04 2.65 2.61 2.53 2.52 2.47 1.94 1.93 1.80 1.42 1.36 1.35 1.32 1.31 1.31 1.30 1.25 1.17 1.13 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:z P:x P:z P:x S S S S P:x P:y P:x P:y S P:x P:y P:x P:y P:y S P:z P:x P:z P:z S -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 87 149 337 110 111 155 152 334 328 332 331 109 108 153 111 325 87 152 149 158 150 322 111 108 151 158 228 N C H C C C C H H H H C C C C H N C C C C H C C C C H -12.573 2.00 256 A 6.98 6.28 5.93 4.97 4.93 4.78 4.36 4.28 3.98 3.40 3.26 2.72 2.64 2.37 2.34 1.96 1.75 1.64 1.63 1.56 1.26 1.26 1.19 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:y P:z S P:z P:z P:z S P:y P:y P:y P:y S S P:z P:z P:x P:x S P:z S S S S -6.626 -5.426 -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -7.230 -13.915 -5.426 -6.626 -6.626 -6.626 -6.626 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 2.00 0.67 1.00 1.00 1.00 1.00 249 97 97 98 247 84 93 119 257 99 119 84 113 246 254 113 120 122 84 93 97 261 250 253 251 H C C C H N C C H C C N C H H C C C N C C H H H H -12.431 2.00 257 A 14.26 6.75 6.44 6.18 5.66 4.02 3.35 3.23 3.05 2.56 2.54 2.49 2.48 2.23 2.04 1.96 1.56 1.48 1.44 1.10 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:z P:x P:z S S S S P:x S P:z P:y P:x S P:z P:y P:x P:z P:z S P:x P:z P:z -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -7.230 -13.915 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 4.695 -5.426 -5.426 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 2.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.00 0.67 0.67 83 173 91 89 380 377 374 375 83 89 177 176 89 387 174 91 173 178 180 391 89 90 179 N C C C H H H H N C C C C H C C C C C H C C C -12.285 2.00 258 A 10.39 7.19 5.20 4.96 4.79 4.67 3.27 3.11 2.63 2.46 2.46 2.43 2.34 2.30 2.14 1.69 1.55 1.49 1.41 1.39 1.38 1.36 1.23 1.17 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:y P:z P:z S P:y S P:y P:z S P:x P:x S S P:z P:z S P:y S P:y S P:x S -7.230 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -13.915 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -7.230 -6.626 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 2.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 88 88 96 95 128 125 287 131 281 129 135 276 112 134 289 95 94 112 280 94 208 112 284 88 273 N N C C C C H C H C C H C C H C C C H C H C H N H -12.114 2.00 259 A 8.92 8.86 7.96 5.33 4.14 3.99 3.45 3.40 3.31 2.93 2.78 2.58 2.40 2.19 2.02 1.86 1.85 1.70 1.62 1.53 1.49 1.42 1.40 1.10 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:y S S P:x S S P:y P:x S S P:x P:z S S P:z S P:y S P:y P:z S S S -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 152 153 150 149 111 220 338 87 332 333 154 151 336 331 108 149 222 339 154 227 151 326 152 109 228 219 223 C C C C C H H N H H C C H H C C H H C H C H C C H H H -12.098 2.00 260 A 7.36 5.32 5.20 5.12 5.10 4.30 4.25 3.20 2.95 2.85 2.75 2.59 2.46 2.06 2.06 1.96 1.90 1.63 1.57 1.57 1.38 -1.31 1.28 1.26 1.25 1.15 1.14 1.14 1.13 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 P:x P:x P:y S P:y P:x P:x P:x P:z S S S S P:y S S P:x S P:x P:y S P:x S P:z P:y S P:x P:z S S P:z -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 -6.626 -5.426 -5.426 -6.626 4.695 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 131 94 96 285 112 95 132 134 125 284 274 282 277 126 276 206 88 291 129 95 278 131 281 126 128 279 133 131 280 283 95 C C C H C C C C C H H H H C H H N H C C H C H C C H C C H H C -12.007 2.00 261 A 9.51 6.88 5.48 4.31 4.17 4.07 3.30 2.84 2.80 2.57 2.55 2.54 2.50 2.41 2.40 2.34 2.32 1.89 1.53 1.51 1.49 1.17 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:z P:x S P:x S S S S P:x S P:x P:y P:z P:z P:x S P:x P:x S S -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 116 84 99 117 97 119 198 117 253 261 262 244 118 258 122 98 118 116 120 245 93 84 252 250 C N C C C C H C H H H H C H C C C C C H C N H H -11.992 2.00 262 A 7.67 7.00 6.65 6.57 3.70 3.54 3.44 3.29 2.93 2.83 2.78 2.74 2.68 2.02 1.80 1.70 1.68 1.65 1.64 1.61 1.42 1.30 1.28 1.26 1.25 1.19 1.18 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:z P:x S P:z P:y S P:y S P:z P:x P:z P:x S S P:y S S P:z S P:z S S P:z P:y P:x P:x -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -7.230 -5.426 -5.426 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 138 315 137 138 146 235 139 139 299 103 309 101 101 100 137 301 308 146 300 314 147 306 146 298 234 103 85 141 148 C H C C C H C C H C H C C C C H H C H H C H C H H C N C C -11.958 2.00 263 A 9.58 6.69 5.28 4.67 4.58 3.35 3.12 2.89 2.87 2.69 2.47 2.31 2.29 2.27 2.26 2.14 1.99 1.99 1.94 1.71 1.71 1.59 1.47 1.47 1.35 1.29 1.28 1.25 1.14 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y S P:z S P:y S P:z S P:z P:y P:x P:z S S S S S S P:x P:y S P:z P:x S S P:x P:y P:z P:y -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -7.230 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 168 106 170 363 167 349 86 347 169 346 107 171 105 105 362 189 360 190 353 359 169 169 352 161 161 357 345 170 164 164 168 C C C H C H N H C H C C C C H H H H H H C C H C C H H C C C C -11.818 2.00 264 A 8.06 7.64 5.94 5.40 4.52 4.36 3.35 2.96 2.76 2.72 2.40 2.32 2.20 2.16 2.05 2.02 1.91 1.81 1.76 1.62 1.59 1.55 1.53 1.42 1.25 1.22 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:z P:z P:x P:z S P:z P:y S P:x S P:z P:x S S P:x P:y S P:z S P:z P:x S P:y S S -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 383 176 91 173 180 176 174 376 89 179 391 92 380 181 83 396 385 179 177 384 179 386 178 178 374 183 378 381 H C C C C C C H C C H C H C N H H C C H C H C C H C H H -11.813 2.00 265 A 6.34 6.14 4.65 4.01 3.99 3.61 3.22 2.92 2.77 2.74 2.72 2.40 2.32 2.22 2.03 2.00 2.00 1.97 1.95 1.90 1.83 1.76 1.52 1.49 1.49 1.45 1.44 1.30 1.20 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:y P:x S S P:y P:x P:z P:y P:z S P:z P:y S P:z S S P:z P:x P:y S P:z P:x S P:z P:x P:y S P:y P:x -7.230 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -7.230 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 85 138 303 100 146 300 299 139 101 101 85 103 234 102 101 301 146 314 313 100 143 144 309 140 103 315 137 148 140 230 137 140 N C H C C H H C C C N C H C C H C H H C C C H C C H C C C H C C -11.784 2.00 266 A 13.52 10.53 7.72 7.58 5.26 5.15 5.12 4.91 4.56 4.53 3.38 3.33 3.04 2.30 2.00 1.27 1.06 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z P:x S S P:z S P:y S P:z S S P:y P:x P:x P:z S -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -7.230 -5.426 -5.426 -6.626 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 129 128 207 129 130 208 288 130 217 134 215 96 289 275 135 88 96 128 276 C C H C C H H C H C H C H H C N C C H -11.734 2.00 267 A 7.11 5.48 5.38 4.35 4.34 4.18 3.27 3.18 3.06 2.97 2.86 2.84 2.67 2.47 2.41 2.38 2.27 2.15 2.03 1.93 1.78 1.57 1.55 1.35 1.26 1.24 1.21 1.20 1.16 1.14 1.12 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z S P:y P:y S P:x S P:y P:x S S S S S S P:y S P:y S P:z S P:x P:y S P:y P:x P:y P:z P:x -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -7.230 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 155 150 110 156 335 109 152 324 151 219 154 153 220 332 229 334 223 329 155 340 158 227 150 328 87 151 218 87 152 150 157 110 C C C C H C C H C H C C H H H H H H C H C H C H N C H N C C C C -11.723 2.00 268 A 6.65 6.08 5.39 5.20 4.90 4.12 4.08 3.65 3.40 3.25 3.22 3.20 3.13 2.80 2.75 2.31 2.11 1.78 1.71 1.57 1.53 1.26 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y S P:y P:x S P:x P:x P:y P:x P:y P:x S S S P:z S S P:x S S P:x -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 176 177 179 83 385 179 178 389 180 177 92 182 181 90 382 388 398 91 397 379 173 395 384 91 C C C N H C C H C C C C C C H H H C H H C H H C -11.698 2.00 269 A 14.61 9.90 7.56 5.85 5.41 4.21 3.87 3.87 3.74 3.26 3.21 3.01 2.94 2.29 2.04 1.49 1.36 1.20 1.07 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S S P:x P:x S S P:x S S P:z S P:y P:x P:x P:z S P:z -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 123 122 197 124 260 268 114 123 204 253 124 203 259 122 255 99 115 113 113 256 84 C C H C H H C C H H C H H C H C C C C H N -11.688 2.00 270 A 3.32 2.58 1.94 1.89 1.87 1.71 1.61 1.56 1.52 1.52 1.50 1.46 1.45 1.40 1.33 1.33 1.23 1.19 1.19 1.16 1.14 1.14 1.12 1.12 1.11 1.10 1.07 1.05 1.05 1.03 1.01 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:yz D:yz P:y P:z P:z P:z D:yz D:yz P:y D:yz P:y P:x P:z P:y P:z P:z P:z P:z D:yz D:xz P:y P:z D:x2-y2 P:x D:xy P:x P:y P:z P:z P:x P:y -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 66 73 18 20 61 31 41 39 15 11 68 9 65 63 34 63 62 44 60 61 13 19 70 33 12 72 10 43 28 64 36 70 67 O O W W O O O O W W O W O O O O O O O O W W O O W O W O O O O O O -11.650 2.00 271 A 7.74 6.88 6.57 5.26 4.79 4.46 3.92 3.69 3.53 3.11 2.85 2.39 2.25 2.22 2.08 2.06 1.90 1.74 1.48 1.48 1.37 1.34 1.32 1.31 1.12 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z S S P:z P:x S P:x P:z S P:z P:y S S P:y P:y P:z P:z S S P:x S P:z S S -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 149 151 150 327 228 108 152 337 153 154 219 155 159 339 221 158 150 153 110 332 321 108 334 156 338 320 C C C H H C C H C C H C C H H C C C C H H C H C H H -11.636 2.00 272 A 4.37 4.14 3.89 3.68 3.61 3.52 3.44 3.29 2.75 2.45 2.38 2.30 2.28 2.20 2.09 2.00 1.84 1.61 1.61 1.59 1.56 1.31 1.30 1.16 1.13 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x S P:z P:y P:z P:y P:x P:z S P:x S P:x P:x P:z S S S S P:z P:z P:y P:z S P:x -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -7.230 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 261 117 93 245 120 93 118 116 84 119 267 113 258 119 120 84 266 243 257 256 116 121 114 114 198 116 H C C H C C C C N C H C H C C N H H H H C C C C H C -11.632 2.00 273 A 3.64 3.33 3.30 3.19 2.92 2.85 2.76 2.71 2.37 2.32 2.06 2.02 1.98 1.97 1.67 1.63 1.37 1.30 1.19 1.17 1.17 1.07 1.06 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:z P:z P:y P:y P:y P:z P:y P:x P:x P:y P:z P:y P:y P:y D:yz D:yz P:x D:yz D:xz D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 44 31 34 64 65 62 39 30 44 28 41 34 43 72 39 60 69 41 37 20 3 64 12 19 10 O O O O O O O O O O O O O O O O O O O W W O W W W -11.629 2.00 274 A 5.60 4.87 4.66 3.48 2.86 2.74 2.14 1.93 1.68 1.54 1.52 1.48 1.48 1.46 1.43 1.35 1.25 1.17 1.17 1.15 1.10 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:z P:y P:y D:yz D:z2 P:z P:x D:yz P:z P:x P:y P:z P:x P:y D:yz P:z D:yz P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 33 36 67 42 36 59 42 25 15 6 39 25 6 31 71 65 41 40 40 8 25 17 59 O O O O O O O O W W O O W O O O O O O W O W O -11.617 2.00 275 A 5.91 4.33 4.04 3.58 3.26 2.72 2.55 2.49 2.28 2.20 2.02 1.84 1.83 1.77 1.76 1.70 1.70 1.56 1.40 1.39 1.39 1.34 1.28 1.24 1.16 1.12 1.09 1.06 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y D:yz P:y P:y D:yz P:x P:y P:z P:y P:x P:y P:y P:x P:z P:y P:x P:z D:x2-y2 P:z D:x2-y2 D:xy P:z P:z D:x2-y2 P:z D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 66 32 73 45 61 11 27 68 9 63 63 61 70 29 35 29 70 27 38 38 68 20 63 12 6 41 70 3 29 4 O O O O O W O O W O O O O O O O O O O O O W O W W O O W O W -11.598 2.00 276 A 6.61 4.19 4.00 3.77 3.28 2.85 2.81 2.81 2.74 2.52 2.44 2.38 2.37 2.32 2.25 2.12 2.07 1.94 1.72 1.57 1.41 1.40 1.37 1.22 1.14 1.08 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y S S P:x S P:x P:y S P:x P:z P:y P:y S P:y P:x S S P:x S S P:z P:z S S P:y S -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 104 105 161 169 350 353 167 188 161 168 347 162 105 171 170 358 167 168 359 362 106 185 352 163 170 193 189 104 344 C C C C H H C H C C H C C C C H C C H H C H H C C H H C H -11.568 2.00 277 A 9.74 7.76 4.50 3.79 3.78 3.19 3.12 2.90 2.79 2.55 2.39 2.17 2.00 1.94 1.82 1.81 1.54 1.54 1.51 1.48 1.47 1.40 1.35 1.32 1.32 1.31 1.25 1.25 1.21 1.09 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y S S P:x P:x P:y P:z S P:z S S S P:y P:z P:x S P:z P:y S S P:y S P:y P:z S P:z S S S -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 131 132 290 126 284 285 94 133 134 132 206 96 291 209 292 125 128 95 279 126 129 283 210 135 288 112 133 275 127 274 213 277 C C H C H H C C C C H C H H H C C C H C C H H C H C C H C H H H -11.515 2.00 278 A 5.77 4.95 3.33 2.45 2.42 2.21 2.12 1.99 1.96 1.94 1.89 1.38 1.36 1.35 1.28 1.24 1.21 1.20 1.11 1.11 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:x P:y P:x P:z P:x P:y P:z P:z P:y D:xy P:z P:y P:y P:z P:z D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 32 45 27 35 66 29 29 38 27 73 38 35 29 61 6 33 68 67 36 38 4 O O O O O O O O O O O O O O W O O O O O W -11.470 2.00 279 A 10.70 10.24 5.20 4.88 4.56 3.60 3.15 2.86 2.81 2.65 2.52 2.22 2.16 2.07 2.06 2.00 1.97 1.91 1.90 1.86 1.60 1.48 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:x P:y S S P:y P:x S P:y P:y P:x P:z S P:z S P:z S S P:y S S -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 141 140 232 312 142 143 316 239 138 144 313 147 139 145 144 311 143 231 142 241 314 146 310 234 C C H H C C H H C C H C C C C H C H C H H C H H -11.413 2.00 280 A 8.25 4.86 4.72 3.45 3.34 3.29 3.08 2.78 2.73 2.31 2.15 2.09 1.99 1.97 1.95 1.86 1.79 1.77 1.72 1.55 1.54 1.48 1.27 1.20 1.18 1.17 1.16 1.13 1.12 1.12 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:y P:x P:y P:y P:x S P:z P:y S P:x S S S P:z S S P:z S S S P:y P:x S P:z P:x P:y P:z P:y P:y -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -9.204 -6.626 -6.626 -7.230 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.33 1.33 0.67 0.67 164 107 354 171 166 107 170 170 360 165 164 196 171 345 346 348 24 361 344 86 355 186 347 162 165 342 106 106 24 58 172 161 C C H C C C C C H C C H C H H H O H H N H H H C C H C C O O C C -11.394 2.00 281 A 7.20 4.26 3.82 2.70 2.57 2.57 2.10 1.80 1.80 1.67 1.48 1.18 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:y P:z S P:x P:y P:z P:x P:z P:z P:y P:z P:y P:x -9.204 -9.204 -5.426 -6.626 -9.204 -5.426 -9.204 -9.204 -5.576 -5.426 -9.204 2.319 -5.426 -5.426 1.33 1.33 0.67 1.00 1.33 0.67 1.33 1.33 1.00 0.67 1.33 0.00 0.67 0.67 58 58 100 302 56 147 57 55 2 137 55 2 148 138 O O C H O C O O P C O P C C -11.364 2.00 282 A 5.85 5.14 4.39 3.30 2.68 2.63 2.50 2.49 2.24 2.23 2.01 1.99 1.80 1.76 1.69 1.61 1.53 1.39 1.29 1.27 1.26 1.11 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:y P:y P:x P:z P:z S P:x S S S P:x P:y P:z P:z P:x P:y P:z S S S P:z -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 147 100 302 199 118 148 117 137 117 297 118 295 296 243 138 117 116 85 100 146 113 244 254 235 93 C C H H C C C C C H C H H H C C C N C C C H H H C -11.346 2.00 283 A 4.82 4.13 3.12 2.58 2.29 2.20 2.19 1.92 1.79 1.64 1.57 1.42 1.38 1.28 1.10 1.10 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y S P:y P:y P:y P:x P:z P:z P:x S P:z P:y P:z P:z P:z P:x -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 -9.204 -5.426 -5.426 -5.576 -5.426 -6.626 -9.204 -5.426 -5.426 -5.576 -9.204 -9.204 1.33 1.33 1.33 1.00 1.33 0.67 1.33 0.67 0.67 1.00 0.67 1.00 1.33 0.67 0.67 1.00 1.33 1.33 24 58 24 199 23 118 58 117 117 1 118 243 57 117 116 2 21 21 O O O H O C O C C P C H O C C P O O -11.335 2.00 284 A 2.82 2.68 2.61 2.60 2.58 2.46 2.40 2.23 1.96 1.82 1.62 1.60 1.54 1.45 1.43 1.42 1.40 1.37 1.36 1.36 1.32 1.29 1.20 1.19 1.16 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:z P:x P:x P:z P:x S S P:z P:z S P:y P:y P:x P:z P:y D:yz P:y P:z P:z P:z P:y P:y P:z P:y P:z -6.626 -5.426 -9.204 -5.426 -5.426 -9.204 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -9.204 -9.204 -5.426 -5.426 -9.204 -4.627 -9.204 -5.426 -9.204 -9.204 -9.204 -5.426 -7.230 -9.204 -5.426 1.00 0.67 1.33 0.67 0.67 1.33 0.67 1.00 1.00 1.33 0.67 1.00 1.33 1.33 0.67 0.67 1.33 0.80 1.33 0.67 1.33 1.33 1.33 0.67 1.00 1.33 0.67 330 154 24 153 151 44 111 222 339 39 154 227 30 24 150 155 44 3 65 153 64 31 39 150 87 23 156 H C O C C O C H H O C H O O C C O W O C O O O C N O C -11.326 2.00 285 A 2.57 2.44 2.44 2.43 2.22 1.99 1.92 1.91 1.79 1.51 1.48 1.48 1.30 1.11 1.10 1.09 1.08 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x S P:x P:z S P:z S P:z P:x P:z P:y P:y S S P:z P:y -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -9.204 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -9.204 0.67 0.67 1.00 0.67 1.00 0.67 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.33 154 153 330 151 222 111 58 339 154 227 153 150 155 118 147 199 334 156 58 C C H C H C O H C H C C C C C H H C O -11.315 2.00 286 A 4.42 4.33 2.82 2.78 2.67 2.63 2.57 2.53 2.37 2.36 1.96 1.89 1.68 1.53 1.52 1.50 1.41 1.41 1.18 1.09 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y P:z P:y P:z P:z P:y P:y P:y P:y P:y P:y P:z P:z D:yz P:z D:yz D:yz D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 39 44 36 31 65 34 44 64 33 39 30 67 36 34 28 42 62 13 41 11 3 15 O O O O O O O O O O O O O O O O O W O W W W -11.310 2.00 287 A 4.25 3.02 2.48 2.13 1.96 1.87 1.82 1.80 1.59 1.51 1.50 1.45 1.43 1.31 1.28 1.27 1.27 1.24 1.21 1.20 1.16 1.14 1.10 1.08 1.07 1.04 1.03 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:z S S P:x P:z P:z P:y S S S P:z P:y S S P:z P:x S P:z P:z P:z P:x P:z P:y P:y P:x P:z -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -9.204 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 183 180 182 184 181 371 369 113 93 182 114 370 390 379 119 120 256 365 117 114 266 174 41 90 92 179 99 118 116 98 C C C C C H H C C C C H H H C C H H C C H C O C C C C C C C -11.307 2.00 288 A 3.42 2.54 2.49 2.48 2.42 2.10 1.84 1.71 1.62 1.55 1.45 1.41 1.38 1.35 1.33 1.25 1.24 1.22 1.21 1.20 1.19 1.12 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:z P:y S P:y P:z S S P:x P:z S P:z P:z P:y P:z P:z S P:x P:y S S -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -9.204 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.33 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 183 113 180 114 93 182 256 184 181 371 369 114 119 266 120 44 120 182 115 370 116 115 379 390 C C C C C C H C C H H C C H C O C C C H C C H H -11.302 2.00 289 A 5.25 4.15 2.73 2.72 2.43 2.36 2.25 2.19 1.99 1.85 1.74 1.72 1.64 1.51 1.42 1.39 1.21 1.21 1.19 1.17 1.13 1.13 1.10 1.09 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:z P:z P:x P:z P:x P:y P:x P:x P:x P:y P:x P:y P:y P:z P:z P:z D:yz P:z P:z S S D:yz -5.426 -6.626 -5.426 -9.204 -9.204 -5.426 -9.204 -7.230 -5.426 -5.426 -5.426 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -5.426 -6.626 -6.626 -4.627 0.67 1.00 0.67 1.33 1.33 0.67 1.33 1.00 0.67 0.67 0.67 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.67 1.00 1.00 0.80 169 188 168 41 34 107 42 86 167 168 105 104 41 161 34 42 62 59 60 9 36 165 352 362 11 C H C O O C O N C C C C O C O O O O O W O C H H W -11.298 2.00 290 A 5.21 4.08 3.59 2.72 2.47 2.35 2.13 2.08 1.94 1.84 1.82 1.81 1.74 1.59 1.48 1.47 1.46 1.42 1.38 1.24 1.21 1.15 1.11 1.08 1.07 1.07 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:y P:z P:x P:x P:y P:y P:x P:z P:z P:x P:x P:x P:z P:y P:y P:y P:z D:yz D:yz P:z P:y S S D:yz S -5.426 -6.626 -9.204 -5.426 -9.204 -5.426 -7.230 -9.204 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -5.426 -4.627 -4.627 -9.204 -9.204 -6.626 -6.626 -4.627 -6.626 0.67 1.00 1.33 0.67 1.33 0.67 1.00 1.33 0.67 0.67 1.33 1.33 0.67 0.67 0.67 1.33 1.33 1.33 1.33 0.67 0.80 0.80 1.33 1.33 1.00 1.00 0.80 1.00 169 188 42 168 36 107 86 42 167 105 41 59 168 104 161 33 67 36 25 165 8 17 34 41 352 359 15 362 C H O C O C N O C C O O C C C O O O O C W W O O H H W H -11.264 2.00 291 A 6.19 6.06 4.96 4.07 3.71 3.55 3.30 2.70 2.70 2.62 2.53 2.37 2.22 2.02 1.91 1.89 1.88 1.80 1.52 1.51 1.51 1.36 1.35 1.33 1.28 1.27 1.20 1.19 1.16 1.12 1.12 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:x P:z P:y P:z S S S P:x P:z P:z P:y P:z S S S S P:x P:z P:y P:y P:z P:z P:x P:x P:y S P:x P:x P:y P:x -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 274 134 134 88 135 126 94 270 275 206 136 88 129 131 95 213 283 217 207 112 134 94 135 136 127 125 95 127 272 130 96 128 126 H C C N C C C H H H C N C C C H H H H C C C C C C C C C H C C C C -11.263 2.00 292 A 6.78 6.21 5.09 3.55 3.49 3.36 3.10 3.00 2.78 2.47 2.43 2.38 2.29 2.23 2.15 2.04 2.01 1.97 1.81 1.71 1.68 1.67 1.60 1.57 1.39 1.25 1.13 1.11 1.11 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x P:y P:x P:z S P:z P:y P:y P:x P:y P:y P:z S P:z S P:z P:z S S P:y P:z S P:z S P:y P:x S P:y -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -6.626 -5.426 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 100 137 233 139 139 102 140 302 147 103 141 138 138 102 138 296 148 305 143 139 232 314 101 142 240 101 294 146 85 301 142 C C H C C C C H C C C C C C C H C H C C H H C C H C H C N H C -11.236 2.00 293 A 5.76 3.89 2.64 2.46 2.10 1.90 1.76 1.70 1.66 1.61 1.50 1.32 1.13 1.07 1.06 1.05 1.04 1.03 1.03 1.02 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:z P:z P:z P:y P:z P:z P:z P:z P:y P:z P:x P:z P:x P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 2.319 -9.204 -9.204 -9.204 -5.576 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 24 24 58 23 42 36 34 58 39 1 41 44 42 1 21 33 56 62 21 34 O O O O O O O O O P O O O P O O O O O O -11.228 2.00 294 A 4.91 4.17 3.98 3.81 3.77 3.72 3.04 2.90 2.75 2.53 2.30 2.02 1.84 1.76 1.75 1.67 1.61 1.53 1.45 1.29 1.25 1.22 1.20 1.18 1.16 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:x P:z P:y P:z P:x P:z P:x S P:z S P:z P:x P:y P:y P:y S P:y S P:y P:y P:z P:y S S -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -5.426 -5.426 -6.626 -6.626 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 223 154 158 153 149 152 150 154 151 109 229 155 323 156 111 153 111 109 339 159 218 151 87 159 160 337 324 H C C C C C C C C C H C H C C C C C H C H C N C C H H -11.198 2.00 295 A 6.63 4.79 4.78 4.41 2.87 2.57 2.46 2.39 2.30 2.25 2.24 2.17 2.12 1.93 1.76 1.61 1.47 1.44 1.44 1.43 1.39 1.37 1.35 1.31 1.29 1.29 1.28 1.24 1.22 1.17 1.17 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:x P:y S P:x S P:x S P:y S P:y P:x P:z S P:z P:y S S P:x S P:y P:y S P:x P:z S S S S P:z P:z -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -9.204 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.33 144 316 143 141 144 236 142 310 145 303 147 230 148 140 139 311 138 102 232 233 146 297 145 100 305 137 144 239 231 237 241 145 58 C H C C C H C H C H C H C C C H C C H H C H C C H C C H H H H C O -11.179 2.00 296 A 8.12 7.01 4.42 4.35 4.01 3.85 3.67 3.49 3.31 3.24 3.15 2.34 2.24 2.10 2.08 1.87 1.81 1.67 1.65 1.59 1.31 1.30 1.28 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:y P:z P:z S P:z S P:z P:z P:y S P:y P:x P:x P:x P:y S S S P:x S P:y -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 174 386 89 174 173 92 375 175 393 177 178 173 388 175 83 89 176 183 396 380 378 177 381 179 C H C C C C H C H C C C H C N C C C H H H C H C -11.152 2.00 297 A 6.41 5.21 4.96 4.45 4.40 4.39 4.37 3.83 3.73 3.73 3.67 3.46 3.14 3.01 2.60 2.33 2.27 2.22 1.71 1.57 1.45 1.43 1.27 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x S S P:y S S P:x S P:y P:x S P:y S P:y P:x P:z P:y S S P:z P:y P:z P:y -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -7.230 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 177 90 178 388 372 177 389 397 83 395 178 179 385 89 376 181 180 90 91 398 375 177 179 178 182 C C C H H C H H N H C C H C H C C C C H H C C C C -11.143 2.00 298 A 7.33 4.58 3.89 3.46 3.06 3.00 2.58 2.23 2.21 2.16 2.08 2.06 1.94 1.91 1.70 1.63 1.26 1.14 1.10 1.10 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x S P:y P:x P:z P:y S P:z S P:x S P:x P:x P:y P:z P:x P:z S S S P:z -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -9.204 -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 -9.204 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -9.204 0.67 0.67 1.00 0.67 0.67 0.67 1.33 1.00 0.67 1.00 0.67 1.00 1.33 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.33 125 126 292 126 127 112 57 212 95 286 132 283 55 21 112 127 133 126 206 214 287 23 C C H C C C O H C H C H O O C C C C H H H O -11.120 2.00 299 A 6.77 6.22 5.50 4.58 4.01 3.10 2.44 1.90 1.68 1.61 1.60 1.57 1.51 1.42 1.40 1.38 1.21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S P:z S P:y S P:x P:z P:y P:y P:y P:y P:x P:y -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -7.230 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 169 104 190 351 350 168 363 168 189 104 86 169 104 106 167 168 125 C C H H H C H C H C N C C C C C C -11.107 2.00 300 A 5.05 2.73 2.68 2.32 2.31 2.13 1.77 1.48 1.29 1.27 1.19 1.14 1.12 1.08 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:x P:z P:x P:y P:y S P:z S P:z P:x P:z P:y S -5.426 -6.626 -9.204 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -9.204 -5.426 -5.426 -6.626 0.67 1.00 1.33 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.33 1.33 0.67 0.67 1.00 159 321 57 109 108 158 160 153 318 154 325 23 55 112 158 221 C H O C C C C C H C H O O C C H -11.102 2.00 301 A 5.79 3.26 2.42 2.41 2.12 1.99 1.39 1.37 1.32 1.16 1.15 1.13 1.08 1.07 1.03 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:x P:z P:y S S P:y P:z S P:y P:x P:z P:z P:z P:x P:x -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.33 159 321 158 109 108 160 318 325 153 113 323 158 114 104 154 169 21 55 C H C C C C H H C C H C C C C C O O -11.085 2.00 302 A 4.96 3.87 3.10 2.95 2.79 2.74 2.72 2.57 2.56 2.38 2.20 1.78 1.74 1.72 1.61 1.47 1.46 1.14 1.14 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:x P:z P:z P:x S S S S S P:y P:y P:x S P:x P:z S -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 98 124 122 118 117 123 113 123 205 244 252 203 268 114 99 114 255 124 116 242 C C C C C C C C H H H H H C C C H C C H -11.081 2.00 303 A 5.74 5.59 5.03 4.45 3.36 1.96 1.90 1.78 1.77 1.57 1.56 1.47 1.44 1.35 1.34 1.16 1.11 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x S P:x P:z P:y S P:x P:y S P:x P:y P:y P:y S P:z S P:y -5.426 -5.426 -5.426 -6.626 -9.204 -5.426 -7.230 -6.626 -9.204 -5.426 -6.626 -7.230 -9.204 -5.426 -5.426 -6.626 -9.204 -6.626 -5.426 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.00 1.33 0.67 1.00 1.00 1.33 0.67 0.67 1.00 1.33 1.00 0.67 114 113 115 255 56 114 84 247 22 123 265 84 57 98 124 264 23 256 114 C C C H O C N H O C H N O C C H O H C -11.064 2.00 304 A 3.05 2.72 2.29 1.99 1.98 1.98 1.84 1.70 1.69 1.61 1.60 1.52 1.44 1.43 1.39 1.33 1.29 1.21 1.14 1.13 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:y P:x P:z P:x S P:x P:y P:x P:x P:y P:x P:x S P:x P:y S P:z P:y S -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -5.426 -9.204 -9.204 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 1.33 1.33 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 122 124 205 84 117 123 98 242 118 99 22 115 21 56 116 244 114 123 198 114 118 255 C C H N C C C H C C O C O O C H C C H C C H -11.048 2.00 305 A 5.51 5.04 4.13 3.55 3.50 3.28 3.23 3.05 3.00 2.44 2.33 2.32 2.15 2.09 1.94 1.89 1.59 1.54 1.53 1.47 1.33 1.32 1.32 1.09 1.06 1.06 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z S P:y P:y P:z S P:z P:y P:x P:y P:y S P:y S P:z S P:x S S S S P:x P:x P:x S S -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 -13.915 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.33 0.67 1.00 2.00 180 390 181 399 183 181 177 378 178 89 180 182 184 396 180 371 92 400 182 398 391 369 375 181 56 176 388 92 C H C H C C C H C C C C C H C H C H C H H H H C O C H C -11.041 2.00 306 A 4.96 4.93 4.89 4.63 3.60 3.52 3.50 3.29 3.29 3.11 3.00 2.87 2.79 2.66 2.46 2.46 2.45 2.08 2.03 1.86 1.71 1.46 1.44 1.32 1.26 1.19 1.17 1.08 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x S P:y P:y S P:x P:x P:y P:z S P:z S S P:x P:y S P:x S P:z P:y P:x S P:z P:z S S P:z S -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 129 112 126 216 125 135 287 130 127 130 128 214 125 273 283 128 136 292 135 208 88 96 134 272 130 94 271 269 127 215 C C C H C C H C C C C H C H H C C H C H N C C H C C H H C H -11.026 2.00 307 A 6.78 6.42 5.42 5.26 4.70 4.06 3.67 2.69 2.29 2.22 2.04 1.96 1.81 1.74 1.65 1.62 1.59 1.58 1.57 1.51 1.48 1.34 1.27 1.23 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:x S P:y P:y S P:z P:x P:z S P:x P:z P:z P:x P:x P:z S P:x P:y P:z S S S -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 306 103 148 146 293 140 147 297 147 103 148 299 142 144 141 141 145 85 295 147 103 143 232 239 316 H C C C H C C H C C C H C C C C C N H C C C H H H -11.000 2.00 308 A 4.34 3.99 3.78 3.60 3.40 2.95 2.79 2.78 2.61 2.59 2.30 2.28 2.10 2.07 2.01 1.98 1.93 1.79 1.65 1.62 1.56 1.37 1.21 1.16 1.15 1.12 1.12 1.12 1.07 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x D:xz P:z D:xy P:y P:y D:x2-y2 P:y D:z2 P:z P:z D:z2 P:z P:z P:y P:y P:y D:x2-y2 P:z P:z P:y P:y P:z P:x P:x D:xz P:y P:x P:x D:xz -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 72 43 19 31 10 65 37 16 69 7 60 64 5 62 33 67 28 30 14 37 69 26 40 59 71 26 14 71 64 40 16 O O W O W O O W O W O O W O O O O O W O O O O O O O W O O O W -10.970 2.00 309 A 4.76 3.70 3.07 2.80 2.76 2.29 2.25 2.03 1.92 1.62 1.61 1.45 1.44 1.40 1.37 1.36 1.33 1.28 1.25 1.18 1.17 1.10 1.06 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z S S P:x P:y P:x P:x P:z S P:z S P:y P:z S S P:x S S P:y S P:y P:x P:z -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -9.204 -6.626 -9.204 -5.426 -9.204 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.33 1.00 1.33 0.67 1.33 151 159 150 228 320 159 158 108 152 149 326 33 229 160 87 321 325 154 317 322 57 222 67 160 31 C C C H H C C C C C H O H C N H H C H H O H O C O -10.958 2.00 310 A 2.84 2.75 2.21 2.16 2.00 1.93 1.92 1.84 1.79 1.76 1.64 1.51 1.49 1.44 1.29 1.24 1.20 1.18 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:y P:x P:x P:y P:z P:y P:y P:z P:y P:y P:z P:z P:z P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 1.33 1.33 1.33 43 72 31 65 28 55 66 37 62 69 61 64 30 159 61 60 151 68 69 73 O O O O O O O O O O O O O C O O C O O O -10.953 2.00 311 A 2.29 2.12 2.08 2.06 1.78 1.74 1.70 1.66 1.50 1.48 1.48 1.46 1.34 1.29 1.23 1.22 1.19 1.17 1.14 1.13 1.09 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:x P:x P:y P:y P:z P:x D:xz P:x P:x P:z P:x P:x P:x P:y D:xy P:z D:xz P:x S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 0.80 1.33 1.33 0.67 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.00 33 57 56 32 72 43 159 67 59 66 19 45 63 151 40 21 71 40 10 62 13 59 320 O O O O O O C O O O W O O C O O O O W O W O H -10.934 2.00 312 A 5.87 4.09 3.35 2.64 1.96 1.65 1.30 1.29 1.20 1.17 1.15 1.14 1.13 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x P:z P:x P:y P:y P:y P:y P:x P:x P:z P:x P:x P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -5.576 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 2.319 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 21 23 55 23 67 1 57 38 57 55 66 22 1 29 25 O O O O O P O O O O O O P O O -10.927 2.00 313 A 6.36 5.03 4.58 4.52 4.28 4.10 3.91 3.71 2.92 2.69 2.46 2.28 2.04 1.57 1.51 1.49 1.40 1.33 1.24 1.24 1.17 1.10 1.10 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:y S S P:x S P:y P:x P:z P:y P:y S P:x P:z S S P:y P:y S S S P:x -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -7.230 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -9.204 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.33 130 95 112 129 282 280 125 216 128 126 128 88 126 206 127 129 214 215 131 94 213 286 217 55 C C C C H H C H C C C N C H C C H H C C H H H O -10.894 2.00 314 A 7.63 3.45 2.59 2.42 2.14 1.74 1.69 1.54 1.41 1.29 1.23 1.22 1.20 1.17 1.11 1.09 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:x D:xy P:x P:x P:z P:y P:x P:x D:xy P:x P:y P:z P:x P:y S P:y -9.204 -9.204 -9.204 -9.204 -5.576 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 2.319 -4.627 -5.576 -9.204 -9.204 -9.204 -9.204 -24.141 -5.426 1.33 1.33 1.33 1.33 1.00 0.80 1.33 1.33 1.33 1.33 1.33 0.00 0.80 1.00 1.33 1.33 1.33 1.33 2.00 0.67 22 56 21 32 1 4 45 24 23 22 23 1 9 2 29 55 58 57 22 103 O O O O P W O O O O O P W P O O O O O C -10.870 2.00 315 A 7.43 7.28 6.00 4.69 4.40 3.52 3.38 3.09 2.53 2.35 2.27 1.92 1.90 1.76 1.58 1.35 1.30 1.29 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S S P:z P:y P:y S P:z P:z P:x S P:z P:z P:z S S S S -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -6.626 -6.626 -6.626 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 103 139 233 307 138 142 140 241 141 137 141 306 103 85 140 231 235 312 308 C C H H C C C H C C C H C N C H H H H -10.831 2.00 316 A 6.36 5.07 5.03 4.59 4.11 3.47 2.76 2.38 2.35 2.32 2.23 2.12 1.92 1.84 1.80 1.79 1.73 1.71 1.61 1.54 1.53 1.43 1.36 1.36 1.33 1.30 1.29 1.24 1.23 1.17 1.11 1.09 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:y P:x S S P:x P:z P:z S P:z P:z S P:y P:z S S P:x P:x P:z S P:y P:z S P:x P:y P:x P:y P:y P:y S P:y -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 154 221 331 111 151 227 228 149 108 152 336 150 151 333 153 87 324 326 111 109 153 327 154 109 223 150 155 159 152 109 149 325 158 C H H C C H H C C C H C C H C N H H C C C H C C H C C C C C C H C -10.818 2.00 317 A 3.96 3.25 3.00 2.90 2.80 2.63 2.63 2.63 2.42 2.21 2.08 1.93 1.88 1.85 1.84 1.77 1.76 1.68 1.45 1.36 1.30 1.29 1.26 1.17 1.13 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:x P:y S P:z S P:x S P:y P:x S P:z P:y P:z P:x P:z P:y P:x P:z P:z P:y S S -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 89 90 92 183 178 181 180 372 177 396 173 398 179 182 375 174 90 176 184 182 91 180 184 175 181 368 381 C C C C C C C H C H C H C C H C C C C C C C C C C H H -10.807 2.00 318 A 8.53 5.22 4.92 3.14 3.13 2.88 2.82 2.64 2.63 2.60 2.57 2.49 2.27 2.23 2.19 1.94 1.93 1.68 1.64 1.49 1.34 1.24 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z S P:z S S S P:y S S P:y P:y S S P:z P:y P:z S P:x P:y P:y S S -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -5.426 -9.204 -6.626 -6.626 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 0.67 1.33 1.00 1.00 162 163 165 364 166 185 186 355 165 194 191 161 166 195 187 107 105 164 192 29 107 29 358 352 C C C H C H H H C H H C C H H C C C H O C O H H -10.787 2.00 319 A 7.43 4.60 4.42 4.28 3.62 2.84 2.64 2.22 2.13 1.98 1.94 1.75 1.45 1.33 1.30 1.27 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:y P:x P:x P:y P:x P:z P:y P:x P:x P:y P:z P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 66 61 68 32 55 27 73 68 57 45 61 70 27 35 68 63 O O O O O O O O O O O O O O O O O -10.781 2.00 320 A 7.37 4.97 4.80 4.52 3.35 2.90 2.86 2.52 2.50 2.38 2.01 1.38 1.38 1.36 1.18 1.08 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:x P:z P:x P:x P:y P:y P:x P:z D:x2-y2 P:x P:x P:z D:x2-y2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 66 63 73 63 70 56 63 22 32 70 57 45 70 12 29 38 33 13 O O O O O O O O O O O O O W O O O W -10.716 2.00 321 A 6.26 5.17 4.01 3.72 2.70 2.44 2.36 1.65 1.63 1.62 1.57 1.27 1.21 1.13 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:x S P:x P:y P:x P:x P:z P:z P:y P:y P:y -9.204 -5.426 -9.204 -9.204 -9.204 -6.626 -5.426 -5.426 -9.204 -5.426 -7.230 -5.426 -9.204 -9.204 -9.204 1.33 0.67 1.33 1.33 1.33 1.00 0.67 0.67 1.33 0.67 1.00 0.67 1.33 1.33 1.33 32 98 45 66 73 251 122 122 22 124 84 123 61 27 21 O C O O O H C C O C N C O O O -10.712 2.00 322 A 4.62 2.37 2.13 2.00 1.85 1.70 1.52 1.48 1.36 1.36 1.26 1.21 1.14 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x S P:z P:z P:y P:y P:x P:z P:z P:x S S P:z P:z -5.426 -9.204 -5.426 -6.626 -5.426 -9.204 -5.426 -9.204 -5.426 -7.230 -5.426 -9.204 -6.626 -6.626 -5.426 -5.426 0.67 1.33 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.00 0.67 1.33 1.00 1.00 0.67 0.67 98 27 122 251 174 27 122 35 124 84 175 32 387 394 89 123 C O C H C O C O C N C O H H C C -10.702 2.00 323 A 3.06 2.81 2.29 2.25 2.18 1.98 1.97 1.91 1.64 1.61 1.44 1.27 1.14 1.11 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:x P:x P:x P:y P:x P:z P:x P:y P:x P:x S P:x -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 -9.204 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.33 29 29 98 38 32 22 66 38 45 29 63 63 73 122 251 70 O O C O O O O O O O O O O C H O -10.696 2.00 324 A 3.38 2.57 2.33 2.17 2.07 2.05 2.01 1.66 1.64 1.53 1.49 1.45 1.43 1.42 1.34 1.34 1.28 1.20 1.20 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z S S P:z S P:y P:z S P:y P:x P:y S P:x P:y P:z P:x P:x P:x -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -9.204 -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 174 109 175 387 374 89 394 110 176 397 27 87 173 324 154 174 181 90 89 178 C C C H H C H C C H O N C H C C C C C C -10.688 2.00 325 A 4.76 2.78 2.58 2.48 2.34 2.13 2.03 1.59 1.54 1.50 1.45 1.42 1.38 1.36 1.29 1.29 1.18 1.17 1.16 1.15 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:x P:x P:y P:y P:x S S P:y P:x P:z P:x P:x P:x P:y S P:x P:x -5.426 -5.426 -6.626 -7.230 -5.426 -9.204 -9.204 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 -6.626 -5.426 -5.426 0.67 0.67 1.00 1.00 0.67 1.33 1.33 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.33 1.33 1.00 0.67 0.67 109 110 324 87 154 32 27 109 158 325 329 153 151 158 155 152 45 35 222 159 149 C C H N C O O C C H H C C C C C O O H C C -10.668 2.00 326 A 5.18 3.57 3.15 3.11 2.83 2.40 2.36 1.89 1.89 1.77 1.58 1.55 1.49 1.45 1.36 1.35 1.32 1.32 1.24 1.15 1.14 1.10 1.09 1.06 1.05 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x S P:z P:z P:x P:y S P:y P:y S S P:x P:z P:y S S P:y P:x P:z S P:x P:z P:z P:x P:x -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 -5.426 -5.426 -9.204 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 0.67 1.33 170 162 171 106 343 106 172 161 105 348 165 163 352 359 169 163 164 355 364 161 172 166 189 170 23 104 167 29 C C C C H C C C C H C C H H C C C H H C C C H C O C C O -10.655 2.00 327 A 5.10 4.42 4.42 3.78 3.74 3.39 3.35 3.30 3.10 3.00 2.97 2.76 2.65 2.55 2.54 2.33 2.28 2.16 1.89 1.87 1.87 1.85 1.74 1.60 1.51 1.45 1.22 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:y P:z S P:z P:x S P:z P:x S P:y S S P:z P:x P:y S P:x P:x P:z P:y S P:z S P:z -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 118 120 200 116 121 123 242 124 119 244 122 117 205 99 203 252 119 124 118 249 97 98 117 97 262 121 254 98 C C H C C C H C C H C C H C H H C C C H C C C C H C H C -10.649 2.00 328 A 3.65 3.64 3.55 3.32 2.76 2.55 2.39 2.38 2.05 1.98 1.92 1.76 1.72 1.67 1.47 1.46 1.44 1.43 1.41 1.36 1.34 1.23 1.22 1.11 1.10 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:y P:z S P:y P:z S P:y P:y S P:z P:y P:y S S P:y S S S P:z P:z S S P:y -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -7.230 -6.626 -6.626 -5.426 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 240 148 140 141 147 294 142 142 234 102 139 304 101 85 137 296 308 103 307 293 301 146 85 300 241 138 H C C C C H C C H C C H C N C H H C H H H C N H H C -10.629 2.00 329 A 7.84 5.47 4.99 3.29 3.26 3.02 2.92 2.88 2.78 2.71 2.49 2.45 2.29 2.23 2.10 1.96 1.96 1.68 1.68 1.61 1.60 1.50 1.37 1.31 1.27 1.25 1.22 1.16 1.15 1.09 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:z S S P:y S P:x P:z P:y P:x S P:x S P:y P:z P:x P:x P:z P:z S S S S P:x P:y P:x P:z S S -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -7.230 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -7.230 -5.426 -5.426 -5.426 -6.626 -6.626 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 135 273 136 131 133 269 271 94 272 135 130 128 136 211 129 277 88 88 126 95 132 125 278 215 281 287 88 132 127 112 214 290 C H C C C H H C H C C C C H C H N N C C C C H H H H N C C C H H -10.524 2.00 330 A 6.82 5.67 5.38 4.86 4.65 4.35 3.64 3.24 3.13 3.07 2.93 2.84 2.24 1.93 1.39 1.20 1.16 1.13 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z S P:y P:x S S P:y S S P:z P:z S P:z P:y P:x P:z P:z S -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -7.230 -5.426 -6.626 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 144 102 102 304 145 143 301 305 143 238 237 101 145 230 148 101 144 85 146 294 C C C H C C H H C H H C C H C C C N C H -10.493 2.00 331 A 6.58 5.63 5.15 4.22 3.76 3.45 3.30 2.76 2.63 2.57 2.44 1.91 1.82 1.73 1.67 1.50 1.48 1.40 1.39 1.30 1.29 1.27 1.27 1.15 1.14 1.12 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x S S P:y P:x P:y P:z P:y P:y P:z S S S P:z S S S P:x P:y P:z P:y S P:x S S P:x P:y -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -7.230 -6.626 -5.426 -6.626 -6.626 4.695 -5.426 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.00 0.67 169 167 356 189 168 104 167 106 165 169 166 188 195 350 168 187 351 349 168 166 171 86 357 106 196 190 167 162 C C H H C C C C C C C H H H C H H H C C C N H C H H C C -10.487 2.00 332 A 7.72 7.14 6.57 5.08 4.33 4.14 4.08 3.18 2.85 2.56 2.53 2.38 2.19 2.09 2.06 2.01 1.68 1.52 1.43 1.41 1.30 1.28 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x P:x S S P:z P:y P:z P:y S S S P:z S S P:x S P:x P:x P:z P:z P:y -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 250 121 97 120 249 201 99 97 97 122 267 202 243 120 266 260 116 253 113 118 116 118 98 H C C C H H C C C C H H H C H H C H C C C C C -10.472 2.00 333 A 10.32 7.49 6.47 3.93 3.35 3.27 3.11 3.03 2.84 2.75 2.65 2.48 2.43 2.35 2.33 2.28 1.53 1.39 1.39 1.34 1.33 1.29 1.28 1.26 1.19 1.19 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:y P:x P:z P:z P:y P:z P:y S S P:x S P:z S S S P:y P:y P:x P:y S S S S P:x -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -7.230 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 133 211 132 131 135 131 134 94 94 136 216 277 96 278 88 271 279 283 130 96 130 129 290 209 272 210 133 C H C C C C C C C C H H C H N H H H C C C C H H H H C -10.452 2.00 334 A 3.56 2.47 2.33 2.26 2.03 1.81 1.39 1.37 1.32 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:z P:x P:x P:z P:z P:y P:x P:x -6.626 -5.426 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -9.204 -5.426 -5.426 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 200 121 120 121 84 118 124 119 62 99 97 H C C C N C C C O C C -10.442 2.00 335 A 6.68 4.83 4.44 3.82 3.78 3.14 3.00 2.90 2.77 2.72 2.60 2.18 2.16 2.16 2.09 2.06 2.05 2.03 1.98 1.84 1.70 1.61 1.58 1.51 1.49 1.49 1.32 1.16 1.11 1.11 1.04 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:y P:z S S P:y P:y P:x S P:z S S P:z S P:z P:x P:z P:z S P:z P:y P:x S P:z P:x P:x P:x S S S P:y P:y -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 90 373 91 184 395 376 178 182 183 367 182 396 400 178 372 177 181 183 176 371 92 180 177 377 181 179 178 90 398 378 382 176 90 C H C C H H C C C H C H H C H C C C C H C C C H C C C C H H H C C -10.424 2.00 336 A 5.80 5.56 5.15 4.94 4.91 3.29 2.73 2.71 2.41 2.13 2.06 1.82 1.74 1.61 1.51 1.50 1.43 1.37 1.33 1.22 1.16 1.14 1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:y P:y P:z P:z P:z S P:x P:y P:x S P:y P:y P:z S P:y P:z P:y P:z P:y P:z P:x -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -5.426 -7.230 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 151 331 229 111 150 149 109 158 319 160 149 159 200 108 121 111 337 120 151 87 124 160 159 84 C H H C C C C C H C C C H C C C H C C N C C C N -10.412 2.00 337 A 2.56 2.41 2.14 2.13 1.87 1.86 1.70 1.56 1.56 1.52 1.36 1.28 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:z S P:y S P:y P:y P:x S P:x P:x P:z -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -7.230 -6.626 -5.426 -5.426 -5.426 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 200 121 120 124 331 151 229 111 150 84 205 118 123 149 H C C C H C H C C N H C C C -10.353 2.00 338 A 5.17 5.11 4.86 4.76 4.51 4.36 3.98 3.43 3.22 3.14 2.40 2.28 2.22 2.13 2.09 2.09 1.93 1.71 1.68 1.66 1.64 1.50 1.44 1.39 1.23 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:z S P:z P:x P:y S P:x P:z S S S P:z P:x P:z P:y P:z P:y P:y P:x P:x P:y S P:x -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 240 142 143 148 306 103 102 141 293 145 144 300 305 238 147 142 146 140 140 102 101 103 140 139 294 101 H C C C H C C C H C C H H H C C C C C C C C C C H C -10.345 2.00 339 A 4.77 4.22 3.99 3.85 3.19 3.16 2.71 2.46 2.13 2.10 2.08 2.06 2.06 1.80 1.66 1.50 1.48 1.48 1.43 1.43 1.35 1.33 1.31 1.13 1.12 1.09 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y S S P:z P:x P:x P:z P:y S S P:x P:x P:z S P:x S P:z S S P:z P:z S P:y P:z P:y P:z S -5.426 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -7.230 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 181 175 392 400 83 174 173 179 89 377 384 83 91 90 367 92 375 180 373 398 175 174 387 183 178 184 184 379 C C H H N C C C C H H N C C H C H C H H C C H C C C C H -10.324 2.00 340 A 5.76 4.57 4.44 4.18 3.86 3.59 2.81 2.77 2.75 2.63 2.52 2.46 2.31 2.21 2.14 2.09 1.94 1.94 1.89 1.82 1.81 1.77 1.69 1.51 1.31 1.24 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:x P:z S P:x P:y S P:x S P:y P:x P:y S P:z P:x S S P:x S P:x S S P:x P:z P:x P:x -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -7.230 -7.230 -5.426 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 171 343 170 172 172 352 166 162 345 165 355 105 106 163 192 107 105 341 185 164 348 107 194 196 163 86 86 161 C H C C C H C C H C H C C C H C C H H C H C H H C N N C -10.321 2.00 341 A 5.98 5.85 3.89 3.30 3.20 3.13 2.90 2.87 2.86 2.35 2.33 2.18 2.10 2.07 1.94 1.90 1.86 1.80 1.69 1.40 1.34 1.34 1.23 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:x P:z S P:x P:x S S P:y P:y S P:z P:y P:x S P:x P:z P:y P:x S P:z P:y P:y -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 326 109 160 159 158 324 108 152 319 222 108 154 366 184 87 154 320 153 183 153 182 325 109 159 155 H C C C C H C C H H C C H C N C H C C C C H C C C -10.321 2.00 342 A 6.21 6.15 5.04 3.89 2.25 2.09 2.05 2.03 1.96 1.89 1.88 1.87 1.78 1.72 1.44 1.43 1.37 1.25 1.15 1.14 1.13 1.11 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:x P:x P:x S P:y P:y P:x P:x P:y S S S P:x P:x P:z P:z P:x S S P:z S P:y -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.67 184 366 183 182 173 174 326 109 89 184 179 175 367 392 377 91 160 83 158 159 324 368 90 319 184 C H C C C C H C C C C C H H H C C N C C H H C H C -10.312 2.00 343 A 6.76 6.68 5.53 5.17 3.73 2.98 2.92 2.80 2.64 2.60 2.41 2.25 2.18 2.14 2.12 1.88 1.62 1.47 1.32 1.32 1.29 1.20 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:y S P:z P:z S S P:z P:y P:x S P:x S S S S P:z P:x P:z S -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 136 134 135 126 127 270 95 125 281 287 133 96 125 211 135 206 271 275 269 132 95 131 214 C C C C C H C C H H C C C H C H H H H C C C H -10.297 2.00 344 A 7.38 4.49 4.20 3.61 3.54 3.52 2.91 2.84 2.50 2.44 1.94 1.71 1.32 1.24 1.22 1.22 1.12 1.09 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:y S S S P:x P:z S P:z P:x P:z P:y P:x S P:x P:y P:x P:z -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -5.426 -5.426 -7.230 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 102 143 145 148 293 305 238 85 148 295 144 144 85 147 103 239 138 101 139 147 C C C C H H H N C H C C N C C H C C C C -10.273 2.00 345 A 13.25 9.30 7.32 7.20 6.30 5.68 3.08 2.21 2.19 2.07 2.04 1.89 1.50 1.27 1.27 1.16 1.08 1.07 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S S S S S S P:x P:x P:x S P:x P:x P:z P:z P:z P:x -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 -7.230 -9.204 -5.426 -5.426 -5.426 -5.426 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.33 0.67 1.00 1.00 1.33 0.67 0.67 0.67 0.67 133 94 132 210 209 279 278 291 288 290 128 49 112 276 88 27 112 133 94 131 C C C H H H H H H H C O C H N O C C C C -10.243 2.00 346 A 9.85 7.39 5.75 5.14 5.07 3.03 2.66 2.42 2.39 2.01 1.97 1.81 1.79 1.72 1.55 1.34 1.29 1.25 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:y S S P:x S P:x P:x P:z P:z S S P:x P:y S S P:y -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 172 171 349 342 106 344 343 169 351 166 167 170 106 196 341 165 105 189 195 166 C C H H C H H C H C C C C H H C C H H C -10.211 2.00 347 A 10.11 9.75 7.87 7.08 6.05 5.39 3.88 2.47 2.40 2.32 2.31 2.12 2.05 2.03 1.37 1.32 1.26 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y P:y P:x S P:y S P:x P:y P:x S P:x S P:y S P:y -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -7.230 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 157 155 225 156 110 154 222 87 218 156 155 108 223 152 328 157 329 108 C C H C C C H N H C C C H C H C H C -10.191 2.00 348 A 4.66 3.96 3.42 3.14 3.08 2.97 2.84 2.57 2.37 2.24 2.13 2.10 2.01 1.89 1.74 1.68 1.36 1.35 1.28 1.24 1.16 1.10 1.09 1.07 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 P:y P:x S P:y P:z P:y S P:y P:y S P:y P:y P:y S P:y S S P:z S S P:x P:y P:z S P:z P:z P:x -7.230 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 4.695 -7.230 -6.626 -5.426 -5.426 -5.426 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.67 0.67 83 181 398 173 178 174 399 181 92 394 180 90 89 396 175 372 382 176 374 392 179 92 83 395 177 175 184 N C H C C C H C C H C C C H C H H C H H C C N H C C C -10.165 2.00 349 A 4.43 3.89 3.89 3.50 1.76 1.73 1.73 1.64 1.57 1.53 1.18 1.17 1.13 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z P:x P:z P:x S P:z P:x P:z P:y P:x S S -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.00 1.00 118 243 253 99 99 116 113 248 117 116 97 93 31 245 250 C H H C C C C H C C C C O H H -10.151 2.00 350 A 2.97 2.60 2.01 1.84 1.78 1.74 1.68 1.60 1.45 1.37 1.32 1.30 1.29 1.25 1.22 1.21 1.12 1.07 1.06 1.04 1.03 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y S P:y P:z S D:xy P:z P:x P:z P:z P:x P:y P:z P:z P:y P:z P:y D:yz P:y D:yz P:x -9.204 -5.426 -9.204 -6.626 -9.204 -9.204 -6.626 -4.627 -9.204 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 1.33 0.67 1.33 1.00 1.33 1.33 1.00 0.80 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 62 166 26 354 60 31 196 7 69 165 44 107 43 31 26 39 28 70 34 7 50 3 28 O C O H O O H W O C O C O O O O O O O W O W O -10.131 2.00 351 A 4.16 2.27 2.13 1.70 1.70 1.67 1.53 1.47 1.43 1.42 1.42 1.13 1.10 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:y P:x P:x D:yz D:xz P:x P:y P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 0.80 0.80 1.33 1.33 1.33 1.33 1.33 28 26 60 58 62 60 69 166 14 16 30 69 62 64 26 O O O O O O O C W W O O O O O -10.123 2.00 352 A 4.32 2.73 2.69 1.96 1.86 1.82 1.62 1.50 1.46 1.44 1.44 1.42 1.39 1.38 1.28 1.27 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:z P:x P:x P:z P:y P:z P:x P:z D:z2 D:xz D:x2-y2 P:z D:xy D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 58 43 72 34 71 56 40 60 59 41 24 36 16 14 7 42 10 17 O O O O O O O O O O O O W W W O W W -10.114 2.00 353 A 2.02 1.88 1.85 1.69 1.67 1.31 1.26 1.23 1.21 1.16 1.12 1.11 1.10 1.07 1.06 1.06 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:z P:x P:z S S P:y S P:y P:y S P:z P:z P:y P:x P:x P:y -9.204 -5.426 -5.426 -5.426 -5.426 -9.204 -5.426 -6.626 -6.626 -9.204 -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 1.33 0.67 0.67 0.67 0.67 1.33 0.67 1.00 1.00 1.33 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 1.33 69 110 156 166 157 67 118 196 328 44 243 39 58 329 75 65 37 65 165 73 O C C C C O C H H O H O O H O O O O C O -10.095 2.00 354 A 3.25 2.53 2.41 2.16 2.05 2.04 1.99 1.57 1.53 1.52 1.46 1.45 1.42 1.23 1.22 1.20 1.09 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:z P:y P:y P:z P:z P:y P:x P:x P:z P:x P:y D:yz P:z P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -5.426 -9.204 -5.426 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 1.33 0.67 31 64 28 67 62 33 65 30 59 60 25 59 60 27 26 33 18 110 65 166 O O O O O O O O O O O O O O O O W C O C -10.089 2.00 355 A 5.80 5.28 4.89 3.54 3.01 2.79 2.78 2.61 1.91 1.80 1.54 1.12 1.11 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:z P:z P:z P:y P:z P:y D:z2 P:x D:x2-y2 P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 67 59 33 25 31 64 25 65 30 30 10 36 19 24 43 O O O O O O O O O O W O W O O -10.068 2.00 356 A 5.44 4.08 4.02 3.24 3.00 2.53 2.25 2.24 1.96 1.78 1.43 1.37 1.31 1.29 1.27 1.17 1.17 1.15 1.13 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x S S S S P:x S P:x P:z S S S S S P:z P:x P:x S -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.33 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 110 157 156 166 328 196 329 226 165 224 164 62 218 349 341 340 330 107 172 106 348 C C C C H H H H C H C O H H H H H C C C H -10.032 2.00 357 A 2.83 2.81 2.31 1.65 1.57 1.53 1.46 1.45 1.44 1.42 1.37 1.35 1.28 1.18 1.15 1.11 1.05 1.02 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z D:z2 D:xz P:x D:xz P:y P:y P:y P:x P:z P:x D:x2-y2 P:z P:z P:y P:z P:y P:z -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 64 28 43 19 5 37 7 65 40 33 33 66 31 10 26 27 30 62 60 60 O O O W W O W O O O O O O W O O O O O O -10.025 2.00 358 A 4.23 3.41 3.31 3.18 3.13 2.41 1.79 1.43 1.42 1.40 1.37 1.23 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x P:x P:y S P:y P:x P:x P:y P:y P:x P:x -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 1.33 1.33 1.33 295 300 148 147 101 146 299 148 146 60 101 58 62 67 H H C C C C H C C O C O O O -10.011 2.00 359 A 3.17 3.17 2.71 2.31 1.85 1.75 1.65 1.57 1.46 1.31 1.28 1.25 1.23 1.19 1.17 1.11 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x D:xz P:z P:z P:y P:x P:y D:xy P:y P:y D:z2 D:z2 P:x P:x D:z2 P:z -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 30 64 24 10 29 26 62 58 60 19 25 67 7 9 39 31 20 70 O O O W O O O O O W O O W W O O W O -9.993 2.00 360 A 4.33 4.27 4.12 3.88 3.32 2.21 1.61 1.58 1.44 1.42 1.37 1.21 1.20 1.15 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S P:x P:y P:x S P:z P:y P:z P:x P:y P:y P:y -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -9.204 -5.426 -9.204 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.33 1.33 0.67 1.33 0.67 0.67 0.67 295 147 148 300 101 146 146 299 31 65 146 30 101 145 148 H C C H C C C H O O C O C C C -9.978 2.00 361 A 4.77 4.72 4.33 4.28 4.12 3.72 3.44 3.42 3.41 2.34 2.33 1.96 1.77 1.66 1.49 1.48 1.48 1.37 1.22 1.08 1.06 1.05 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:y P:y P:x P:x P:z P:z S P:z S P:z P:x S S P:z P:z P:z P:z P:z S P:x -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -9.204 -7.230 -6.626 -5.426 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.33 1.00 1.00 0.67 166 193 195 107 164 162 163 169 163 353 161 190 165 168 354 360 167 162 105 62 86 364 105 C H H C C C C C C H C H C C H H C C C O N H C -9.961 2.00 362 A 7.47 6.22 6.19 5.47 4.80 4.74 3.26 3.09 2.60 1.67 1.58 1.52 1.46 1.34 1.33 1.31 1.20 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S S S S P:z P:y P:z P:x S S P:x S S P:y S S -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 151 111 149 330 227 336 327 108 150 111 110 329 331 87 224 229 157 319 333 C C C H H H H C C C C H H N H H C H H -9.945 2.00 363 A 5.69 5.28 4.54 4.06 3.74 3.42 3.18 3.09 2.79 2.74 2.47 2.26 1.93 1.89 1.85 1.84 1.53 1.44 1.36 1.29 1.28 1.27 1.17 1.17 1.16 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:y P:z S S P:y P:y S P:y S P:z P:z P:z P:z P:z S P:x S S S S P:x P:x S -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 289 136 270 130 135 215 213 112 96 282 128 216 127 125 95 128 133 287 130 273 211 281 214 127 95 269 H C H C C H H C C H C H C C C C C H C H H H H C C H -9.928 2.00 364 A 3.31 3.12 2.68 2.31 2.08 2.06 1.98 1.98 1.72 1.64 1.58 1.51 1.49 1.48 1.37 1.25 1.21 1.19 1.17 1.11 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:z P:z S P:y P:x P:y S P:x S S S P:x S P:x P:x P:x P:z -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -6.626 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 0.67 0.67 1.33 1.33 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.33 0.67 1.33 119 113 33 67 115 120 114 246 121 121 93 202 25 258 257 263 60 247 26 24 119 25 C C O O C C C H C C C H O H H H O H O O C O -9.920 2.00 365 A 5.97 4.21 3.87 3.04 2.89 2.88 2.64 2.09 2.07 2.05 1.97 1.79 1.76 1.75 1.74 1.74 1.72 1.69 1.68 1.48 1.39 1.32 1.32 1.28 1.26 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:z S P:x S P:y P:y S P:y S P:y S P:y P:y P:x P:z P:z P:y S S P:x P:y S S -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 163 193 162 167 191 161 357 164 172 354 105 351 107 342 166 169 162 161 163 104 190 360 169 171 188 195 C H C C H C H C C H C H C H C C C C C C H H C C H H -9.910 2.00 366 A 7.67 4.96 3.89 3.87 3.81 3.49 2.71 2.59 2.39 2.24 2.04 1.85 1.73 1.66 1.57 1.52 1.47 1.47 1.32 1.27 1.26 1.19 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S S S P:y S S P:y P:x P:y S P:x P:z P:y P:x S P:y P:x P:z P:y P:y S -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 137 139 234 353 308 309 105 359 235 145 161 161 191 139 148 163 105 237 85 162 163 140 144 293 C C H H H H C H H C C C H C C C C H N C C C C H -9.906 2.00 367 A 5.81 5.64 3.60 3.36 2.89 2.80 2.80 2.73 2.61 2.57 2.55 2.30 1.87 1.76 1.70 1.66 1.43 1.39 1.32 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S S P:z P:x S S P:x P:y P:y P:z P:x S P:y S S P:x P:y P:z -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 353 137 139 359 234 163 162 308 309 105 105 161 105 161 235 163 193 191 139 107 148 H C C H H C C H H C C C C C H C H H C C C -9.899 2.00 368 A 3.60 3.46 3.04 2.76 2.46 2.37 2.16 2.03 1.96 1.81 1.77 1.45 1.34 1.31 1.22 1.20 1.15 1.14 1.13 1.09 1.05 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z S P:x P:z S S P:z S S P:z P:z P:x P:x P:y S P:y S S P:x P:y -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 96 136 276 130 271 134 95 281 217 126 270 275 135 96 133 128 136 215 127 274 278 130 134 C C H C H C C H H C H H C C C C C H C H H C C -9.885 2.00 369 A 2.61 2.03 1.79 1.54 1.53 1.47 1.39 1.30 1.30 1.22 1.21 1.13 1.09 1.09 1.08 1.07 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:z P:z P:x P:z S P:x P:y S P:x P:z P:y S P:y P:z P:z -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -9.204 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.33 1.00 0.67 0.67 1.33 1.00 0.67 0.67 0.67 397 377 178 108 154 91 89 327 25 23 221 176 178 58 374 107 152 176 H H C C C C C H O O H C C O H C C C -9.883 2.00 370 A 5.44 3.93 3.88 3.13 2.60 2.37 2.19 2.05 2.01 2.00 1.76 1.70 1.67 1.65 1.64 1.61 1.59 1.57 1.56 1.37 1.10 1.08 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:x P:x S S P:x S P:y P:z P:x P:x S P:z S P:x P:z P:y P:y P:y P:z P:x S -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 379 92 178 91 180 397 377 184 399 89 181 173 176 366 92 372 179 179 92 181 90 176 181 375 H C C C C H H C H C C C C H C H C C C C C C C H -9.869 2.00 371 A 5.82 5.82 4.62 4.56 3.95 3.56 2.22 1.95 1.59 1.30 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:z S P:x S P:x S -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 108 154 221 327 152 333 111 330 151 227 C C H H C H C H C H -9.861 2.00 372 A 2.81 2.67 2.59 2.29 2.27 2.15 2.12 2.11 2.01 1.83 1.83 1.77 1.75 1.69 1.66 1.64 1.47 1.44 1.39 1.30 1.29 1.25 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:z P:z P:z P:y P:z P:y S D:xy S P:y P:z P:y P:z P:x P:y S P:y P:x D:x2-y2 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -4.627 -6.626 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.00 0.80 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 1.33 0.80 43 72 36 41 108 154 34 42 69 39 71 327 10 221 37 44 40 152 40 42 333 44 71 14 O O O O C C O O O O O H W H O O O C O O H O O W -9.847 2.00 373 A 2.17 1.89 1.85 1.71 1.61 1.51 1.51 1.50 1.43 1.25 1.23 1.20 1.20 1.15 1.14 1.14 1.11 1.09 1.06 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z S P:z P:x P:y P:x P:z P:y P:z S P:x P:y P:z P:x P:z D:xz P:x P:z P:z P:y -9.204 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -9.204 -5.426 -9.204 -6.626 -9.204 -5.426 -9.204 -5.426 -9.204 -4.627 -9.204 -5.426 -9.204 -5.426 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.33 0.67 1.33 1.00 1.33 0.67 1.33 0.67 1.33 0.80 1.33 0.67 1.33 0.67 72 44 254 37 58 99 24 39 119 33 262 43 118 41 121 40 19 62 120 69 116 O O H O O C O O C O H O C O C O W O C O C -9.826 2.00 374 A 3.73 3.02 2.34 2.13 2.07 2.06 2.04 2.02 1.69 1.41 1.38 1.24 1.16 1.14 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:x P:z S P:z P:z S P:z P:x P:x P:x S P:x -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 399 92 397 181 89 377 179 181 379 178 173 178 179 374 177 H C H C C H C C H C C C C H C -9.791 2.00 375 A 7.45 5.08 4.84 4.09 2.92 2.74 2.62 2.49 2.47 2.23 2.18 2.18 2.17 1.91 1.43 1.29 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S S P:y P:y S P:x S S P:y P:y P:x P:y S -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 139 100 235 303 233 254 99 118 242 138 302 262 116 93 137 113 309 C C H H H H C C H C H H C C C C H -9.785 2.00 376 A 5.66 3.96 3.61 3.23 2.87 2.82 2.62 2.60 2.41 2.24 2.22 2.20 1.81 1.78 1.67 1.22 1.11 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y S P:y S P:y S P:y S P:x P:y S P:z P:x P:y -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 139 100 235 303 99 254 118 242 93 262 116 233 138 113 302 114 137 115 C C H H C H C H C H C H C C H C C C -9.750 2.00 377 A 3.95 3.91 3.68 3.33 3.12 3.09 2.91 2.58 2.53 2.34 2.31 2.20 2.16 2.05 2.03 1.98 1.95 1.95 1.90 1.79 1.63 1.55 1.55 1.54 1.52 1.35 1.32 1.25 1.14 1.09 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z S P:z S P:y P:y S P:z P:y S P:y P:y S S S P:x P:x P:x P:z P:z P:x S P:z S S S P:y P:y P:x -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -6.626 -5.426 -7.230 -5.426 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.00 0.67 1.00 0.67 131 134 126 133 209 96 269 94 127 276 136 133 279 132 131 274 284 281 135 136 125 95 132 96 277 49 275 285 211 135 88 94 C C C C H C H C C H C C H C C H H H C C C C C C H O H H H C N C -9.708 2.00 378 A 3.72 2.86 1.87 1.52 1.47 1.38 1.34 1.32 1.24 1.20 1.17 1.15 1.15 1.12 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x D:x2-y2 P:x P:z P:x P:y P:x P:x D:x2-y2 P:z D:yz P:x P:x -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 57 63 75 23 18 27 29 55 56 61 34 13 36 13 66 82 O O O O W O O O O O O W O W O O -9.694 2.00 379 A 4.25 3.00 2.55 2.07 1.98 1.78 1.30 1.27 1.25 1.18 1.17 1.13 1.08 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S P:y D:xy P:x S P:x P:y P:y P:y P:z S S S -6.626 -5.426 -5.426 -6.626 -5.426 -4.627 -5.426 -6.626 -9.204 -9.204 -5.426 -9.204 -9.204 -6.626 -6.626 -6.626 1.00 0.67 0.67 1.00 0.67 0.80 0.67 1.00 1.33 1.33 0.67 1.33 1.33 1.00 1.00 1.00 246 93 115 264 114 20 93 245 61 70 97 82 61 252 244 259 H C C H C W C H O O C O O H H H -9.681 2.00 380 A 4.68 3.89 3.34 2.59 1.62 1.44 1.35 1.15 1.13 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:y S P:y P:y P:x P:x S -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.33 1.00 124 204 122 260 99 205 178 91 23 72 376 C H C H C H C C O O H -9.673 2.00 381 A 3.44 2.26 2.19 2.09 1.95 1.93 1.88 1.87 1.55 1.50 1.36 1.30 1.23 1.20 1.20 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:x P:x P:y S P:z S P:y D:xz P:y D:xy S P:y S -6.626 -9.204 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -9.204 -4.627 -9.204 -4.627 -6.626 -9.204 -6.626 1.00 1.33 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.33 0.80 1.33 0.80 1.00 1.33 1.00 217 66 130 128 130 112 288 32 282 22 3 29 17 216 21 283 H O C C C C H O H O W O W H O H -9.671 2.00 382 A 2.85 2.55 2.31 2.31 2.28 2.06 1.94 1.86 1.74 1.68 1.67 1.59 1.47 1.40 1.39 1.17 1.10 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:y S S S S P:y S P:x P:y P:y S S P:z P:y P:z -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -9.204 -5.426 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 178 376 184 124 91 382 204 367 370 176 395 176 182 122 365 260 184 33 182 C H C C C H H H H C H C C C H H C O C -9.660 2.00 383 A 2.19 1.65 1.64 1.60 1.57 1.40 1.38 1.35 1.31 1.30 1.25 1.17 1.15 1.12 1.11 1.10 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:y P:y P:y S S S P:y P:z P:y P:y S P:z D:yz P:y -9.204 -5.426 -9.204 -9.204 -5.426 -9.204 -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -5.426 -5.426 -6.626 -9.204 -4.627 -5.426 1.33 0.67 1.33 1.33 0.67 1.33 0.67 1.00 1.00 1.00 0.67 1.33 0.67 0.67 1.00 1.33 0.80 0.67 33 124 67 27 130 62 178 204 376 282 112 28 184 122 382 27 14 91 O C O O C O C H H H C O C C H O W C -9.651 2.00 384 A 5.30 4.32 3.04 2.31 1.47 1.26 1.22 1.03 1 1 1 1 1 1 1 1 P:y S P:y S P:y S P:z S -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 -6.626 0.67 1.00 0.67 1.00 0.67 1.00 1.33 1.00 124 204 122 260 93 205 66 246 C H C H C H O H -9.645 2.00 385 A 4.27 4.04 3.79 3.56 3.37 3.11 2.98 2.88 2.65 2.01 1.87 1.67 1.59 1.57 1.51 1.49 1.33 1.32 1.14 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:z S S S S P:y S P:y S P:y S P:x S S P:z P:x -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -7.230 -5.426 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 167 169 350 190 104 356 351 357 191 130 217 163 193 112 282 163 189 347 86 130 C C H H C H H H H C H C H C H C H H N C -9.632 2.00 386 A 3.13 2.10 1.97 1.88 1.87 1.70 1.64 1.60 1.58 1.50 1.50 1.38 1.36 1.36 1.32 1.25 1.22 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:y P:z P:x S S P:z P:z S S S P:x S S S S -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 217 130 130 112 167 128 350 282 104 169 288 351 190 96 357 356 191 283 H C C C C C H H C C H H H C H H H H -9.611 2.00 387 A 3.17 3.12 2.29 2.10 1.94 1.86 1.86 1.55 1.50 1.43 1.43 1.32 1.28 1.26 1.22 1.22 1.19 1.14 1.07 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:z P:x P:y D:xz P:z P:z P:x P:y D:x2-y2 P:x D:xy P:y P:y P:y P:z D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 42 24 43 41 58 40 72 36 10 34 36 71 71 7 26 19 41 40 43 69 16 O O O O O O O O W O O O O W O W O O O O W -9.588 2.00 388 A 1.58 1.38 1.33 1.30 1.25 1.24 1.22 1.21 1.20 1.08 1.08 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:y P:x D:yz P:z P:y D:xy D:x2-y2 P:x P:x D:x2-y2 P:x -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 59 66 71 31 59 19 73 66 12 13 28 61 17 43 O O O O O W O O W W O O W O -9.568 2.00 389 A 2.95 2.58 2.32 2.19 2.04 1.76 1.72 1.55 1.54 1.51 1.50 1.50 1.48 1.40 1.28 1.25 1.20 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y D:z2 P:y P:z P:x P:z D:xz D:z2 P:z P:z P:y P:x P:x S P:x D:xz P:y P:x -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -4.627 -9.204 -9.204 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.00 1.33 0.80 1.33 1.33 39 58 14 24 71 62 72 5 16 43 69 44 40 33 264 60 18 36 41 O O W O O O O W W O O O O O H O W O O -9.551 2.00 390 A 1.86 1.85 1.66 1.43 1.41 1.37 1.30 1.14 1.05 1.05 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xz P:z P:x D:z2 P:z D:xz P:x P:x P:z P:y D:x2-y2 P:z -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -5.426 -9.204 -4.627 -9.204 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.67 1.33 0.80 1.33 4 3 39 29 13 38 11 27 41 93 29 6 54 W W O O W O W O O C O W O -9.542 2.00 391 A 1.91 1.63 1.49 1.34 1.30 1.20 1.19 1.18 1.14 1.11 1.05 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy P:x P:x P:y P:y S P:z P:x S D:xy P:x P:z P:x -4.627 -9.204 -9.204 -9.204 -9.204 -6.626 -5.426 -9.204 -6.626 -4.627 -9.204 -9.204 -9.204 0.80 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.00 0.80 1.33 1.33 1.33 11 61 27 66 54 246 93 26 213 20 49 73 68 W O O O O H C O H W O O O -9.525 2.00 392 A 4.43 4.16 3.66 3.36 3.28 2.60 2.58 2.49 2.41 2.37 2.09 1.98 1.73 1.58 1.46 1.12 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S P:z P:y S P:y P:z P:y S S P:x P:x P:x S P:x P:y -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -5.426 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 1.33 0.67 294 147 298 301 148 101 313 148 146 146 241 307 148 140 142 300 58 103 H C H H C C H C C C H H C C C H O C -9.506 2.00 393 A 3.72 3.34 2.71 2.68 2.23 2.19 2.09 1.99 1.98 1.33 1.19 1.18 1.12 1.11 1.09 1.07 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y P:y P:y P:z S S P:z P:z P:y P:x S P:y P:x P:y S P:y -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.33 1.00 0.67 0.67 0.67 1.00 0.67 95 213 132 133 127 136 280 214 127 125 125 75 270 131 127 94 210 95 C H C C C C H H C C C O H C C C H C -9.464 2.00 394 A 2.89 2.50 2.32 1.78 1.53 1.35 1.25 1.20 1.19 1 1 1 1 1 1 1 1 1 S P:z P:x P:x S P:z P:z S S -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 1.00 0.67 0.67 0.67 1.00 0.67 1.33 1.00 1.00 378 92 169 168 384 179 46 189 400 H C C C H C O H H -9.461 2.00 395 A 3.50 3.06 2.70 2.43 2.34 1.66 1.66 1.63 1.44 1.31 1.26 1.18 1.13 1.12 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y S P:y P:z P:x S S P:z P:x P:z S P:x P:y P:x -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 0.67 0.67 0.67 156 334 155 226 157 157 169 322 225 155 168 75 227 158 110 160 C H C H C C C H H C C O H C C C -9.444 2.00 396 A 3.64 2.84 2.21 2.07 2.07 2.07 2.02 1.42 1.34 1.26 1.23 1.22 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z P:z P:y S S P:x P:z S S S -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 169 168 378 166 92 165 189 354 170 179 384 362 348 C C H C C C H H C C H H H -9.421 2.00 397 A 2.41 2.38 2.34 2.15 1.88 1.53 1.41 1.41 1.32 1.30 1.19 1.15 1.14 1.13 1.12 1.08 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S P:x S S P:x P:x S P:x S S P:x P:x S P:y S -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -9.204 -6.626 -5.426 -6.626 -6.626 -9.204 -9.204 -6.626 -5.426 -6.626 1.00 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.33 1.00 0.67 1.00 1.00 1.33 1.33 1.00 0.67 1.00 239 142 103 240 145 312 306 98 76 252 124 311 238 67 62 236 148 203 H C C H C H H C O H C H H O O H C H -9.415 2.00 398 A 4.55 3.98 3.96 3.14 2.91 2.80 2.59 2.46 1.77 1.66 1.46 1.33 1.27 1.25 1.09 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:x P:y S S P:x P:z S S S S P:y P:z S -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -9.204 -6.626 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.33 1.00 124 252 98 203 122 115 259 264 123 93 263 251 245 205 93 82 249 C H C H C C H H C C H H H H C O H -9.376 2.00 399 A 2.30 1.87 1.44 1.34 1.27 1.26 1.22 1.19 1.04 1 1 1 1 1 1 1 1 1 S S P:x P:x D:z2 P:y P:z P:y P:y -6.626 -6.626 -5.426 -5.426 -4.627 -5.426 -9.204 -5.426 -9.204 1.00 1.00 0.67 0.67 0.80 0.67 1.33 0.67 1.33 241 313 140 142 3 142 30 103 46 H H C C W C O C O -9.362 2.00 400 A 6.21 4.87 4.02 3.35 2.53 1.94 1.33 1.14 1 1 1 1 1 1 1 1 P:x P:x S S S S P:z S -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 140 142 239 312 313 241 142 301 C C H H H H C H -9.346 2.00 401 A 2.80 2.17 1.31 1.20 1.17 1.14 1.04 1.01 1 1 1 1 1 1 1 1 S P:z P:z P:y P:y P:y P:y P:y -6.626 -5.426 -5.426 -9.204 -5.426 -5.426 -5.426 -5.426 1.00 0.67 0.67 1.33 0.67 0.67 0.67 0.67 228 151 149 33 155 142 149 103 H C C O C C C C -9.334 2.00 402 A 2.08 1.74 1.68 1.56 1.49 1.39 1.38 1.31 1.25 1.15 1 1 1 1 1 1 1 1 1 1 S P:z S P:y P:x D:xz P:z D:xy P:x S -6.626 -5.426 -6.626 -9.204 -5.426 -4.627 -9.204 -4.627 -5.426 -6.626 1.00 0.67 1.00 1.33 0.67 0.80 1.33 0.80 0.67 1.00 228 151 239 66 140 8 32 12 142 312 H C H O C W O W C H -9.329 2.00 403 A 1.75 1.43 1.38 1.26 1.25 1.18 1.16 1.13 1.10 1.03 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:y P:y P:x P:z S S -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -5.426 -5.426 -6.626 -6.626 0.67 0.67 0.67 0.67 0.67 1.33 0.67 0.67 1.00 1.00 181 184 140 179 175 26 142 92 365 392 C C C C C O C C H H -9.314 2.00 404 A 4.47 3.97 3.79 2.65 2.40 2.30 2.10 2.05 1.95 1.92 1.85 1.81 1.79 1.79 1.76 1.66 1.65 1.55 1.41 1.34 1.34 1.33 1.26 1.24 1.21 1.20 1.19 1.17 1.16 1.12 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:x P:y S P:y P:x P:z S S S P:x P:x P:y P:y S P:x P:x P:z P:x S S P:x P:y S P:x P:y S P:z P:y S S -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -7.230 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 188 169 104 163 342 161 172 171 361 191 347 86 166 172 167 194 167 170 164 107 196 355 106 105 358 168 168 350 166 170 348 343 H C C C H C C C H H H N C C C H C C C C H H C C H C C H C C H H -9.310 2.00 405 A 1.39 1.36 1.35 1.28 1.26 1.17 1.13 1.03 1 1 1 1 1 1 1 1 P:x P:x P:x P:z D:x2-y2 D:xz D:yz D:z2 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 33 60 78 65 11 6 16 16 O O O O W W W W -9.286 2.00 406 A 3.18 2.88 1.96 1.92 1.86 1.84 1.82 1.60 1.53 1.44 1.39 1.32 1.19 1.16 1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x S S P:y P:y P:z P:z S D:x2-y2 P:z P:y S P:z P:x P:x -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -5.426 -9.204 -6.626 -4.627 -9.204 -9.204 -6.626 -5.426 -9.204 -9.204 1.00 0.67 0.67 1.00 1.00 1.33 0.67 0.67 1.33 1.00 0.80 1.33 1.33 1.00 0.67 1.33 1.33 228 151 160 318 319 80 149 150 70 337 4 63 31 325 149 45 80 H C C H H O C C O H W O O H C O O -9.279 2.00 407 A 1.97 1.78 1.66 1.55 1.55 1.48 1.35 1.35 1.31 1.27 1.20 1.15 1.14 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y D:xz S P:x P:y S P:y S S S S P:y -9.204 -5.426 -5.426 -4.627 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -9.204 1.33 0.67 0.67 0.80 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.33 45 184 175 4 212 127 181 365 125 392 286 393 381 53 O C C W H C C H C H H H H O -9.266 2.00 408 A 1.95 1.84 1.69 1.67 1.52 1.40 1.37 1.31 1.19 1.17 1.09 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:xy P:y P:y P:y P:z P:x P:z P:x P:x P:y P:y P:y -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 27 17 29 66 41 68 30 130 127 25 72 79 38 O W O O O O O C C O O O O -9.261 2.00 409 A 2.69 2.06 1.85 1.82 1.49 1.39 1.32 1.24 1.16 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 P:y S P:z P:y P:z S P:y P:z P:x P:y P:y -5.426 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -9.204 -5.426 -7.230 -5.426 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.33 0.67 1.00 0.67 118 244 116 117 60 261 121 30 124 84 115 C H C C O H C O C N C -9.242 2.00 410 A 2.27 2.12 2.09 1.60 1.55 1.45 1.33 1.23 1.20 1.19 1.16 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:y P:y S P:x P:x P:x P:x P:y P:x P:x -9.204 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 -5.426 1.33 1.00 0.67 0.67 1.33 1.00 0.67 0.67 0.67 0.67 1.33 1.33 0.67 69 212 127 125 72 286 139 138 104 168 73 71 169 O H C C O H C C C C O O C -9.218 2.00 411 A 4.51 4.12 3.80 2.86 2.25 1.63 1.26 1.03 1 1 1 1 1 1 1 1 P:y P:y S P:y S P:x S P:x -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -9.204 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.33 154 152 223 153 332 127 212 69 C C H C H C H O -9.216 2.00 412 A 2.04 1.80 1.68 1.51 1.37 1.36 1.36 1.31 1.22 1.16 1.15 1.11 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:x S S P:z P:x P:x P:z P:x S P:x P:z -5.426 -9.204 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 0.67 1.33 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 127 42 212 115 265 248 166 168 104 169 169 286 167 164 C O H C H H C C C C C H C C -9.204 2.00 413 A 3.55 2.89 2.75 2.17 2.07 2.02 1.77 1.77 1.63 1.40 1.37 1.32 1.26 1.24 1.16 1.12 1.08 1.06 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S P:x P:x S P:x P:y P:y P:y S P:z P:z S P:x D:xz P:y P:y P:y P:y -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -9.204 -6.626 -9.204 -4.627 -9.204 -5.426 -9.204 -9.204 0.67 1.00 1.00 1.00 0.67 1.33 1.00 0.67 0.67 0.67 0.67 1.00 1.33 1.33 1.00 1.33 0.80 1.33 0.67 1.33 1.33 127 212 265 248 115 37 286 113 154 152 125 214 43 45 223 40 4 65 153 40 43 C H H H C O H C C C C H O O H O W O C O O -9.194 2.00 414 A 9.19 8.35 7.06 6.04 5.38 1.78 1.32 1.28 1.27 1.18 1.07 1 1 1 1 1 2 1 1 1 1 1 P:y P:y S P:y S P:y P:x S P:y P:x S -5.426 -5.426 -6.626 -5.426 -6.626 4.695 -5.426 -6.626 -5.426 -5.426 -6.626 0.67 0.67 1.00 0.67 1.00 0.00 0.67 1.00 0.67 0.67 1.00 154 152 223 153 332 153 115 265 151 113 248 C C H C H C C H C C H -9.174 2.00 415 A 2.43 2.11 2.01 1.93 1.87 1.70 1.68 1.65 1.64 1.63 1.51 1.44 1.31 1.31 1.28 1.26 1.19 1.15 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z S P:z D:z2 P:z P:x P:x P:x P:x S S P:y P:z S P:x D:z2 S -9.204 -9.204 -5.426 -5.426 -6.626 -9.204 -4.627 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -9.204 -4.627 -6.626 1.33 1.33 0.67 0.67 1.00 1.33 0.80 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.33 0.67 1.00 1.33 0.80 1.00 42 79 166 164 361 51 8 107 168 104 167 169 194 195 43 169 363 59 17 355 O O C C H O W C C C C C H H O C H O W H -9.161 2.00 416 A 2.53 1.84 1.45 1.45 1.42 1.42 1.41 1.38 1.25 1.11 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x S P:x P:x P:z P:z S D:z2 P:y D:xy S -5.426 -6.626 -9.204 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -4.627 -9.204 -4.627 -6.626 0.67 1.00 1.33 1.00 0.67 0.67 0.67 0.67 1.00 0.80 1.33 0.80 1.00 145 265 41 238 115 113 102 143 236 13 80 18 248 C H O H C C C C H W O W H -9.138 2.00 417 A 1.98 1.89 1.57 1.56 1.53 1.49 1.46 1.36 1.29 1.28 1.15 1.11 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 P:y P:z P:x D:xz P:y P:x P:z P:x P:z P:z P:z D:xz P:z -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 15 36 38 34 3 68 73 72 75 68 36 66 11 73 W O O O W O O O O O O O W O -9.127 2.00 418 A 2.16 1.83 1.83 1.39 1.33 1.25 1.11 1.11 1.11 1.08 1.08 1.07 1.06 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y S S D:x2-y2 P:x S D:xz P:x P:x P:z P:x -5.426 -5.426 -5.426 -9.204 -6.626 -6.626 -4.627 -5.426 -6.626 -4.627 -9.204 -9.204 -5.426 -5.426 0.67 0.67 0.67 1.33 1.00 1.00 0.80 0.67 1.00 0.80 1.33 1.33 0.67 0.67 96 134 136 49 277 275 6 131 271 9 27 70 145 133 C C C O H H W C H W O O C C -9.124 2.00 419 A 1.81 1.10 1.07 1.07 1.04 1 1 1 1 1 P:x P:x P:y P:x P:z -9.204 -5.426 -9.204 -9.204 -5.426 1.33 0.67 1.33 1.33 0.67 34 115 36 45 118 O C O O C -9.116 2.00 420 A 4.14 3.44 3.12 3.10 2.67 2.16 1.58 1.58 1.52 1.43 1.34 1.29 1.27 1.25 1.22 1.18 1.17 1.15 1.13 1.12 1.11 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S S P:x P:z P:x P:x S S P:x S P:x S P:x S S P:y S P:z S -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -9.204 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.33 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 167 168 188 169 362 189 168 166 106 169 356 194 41 348 170 363 172 192 361 161 358 164 346 C C H C H H C C C C H H O H C H C H H C H C H -9.101 2.00 421 A 2.10 1.73 1.71 1.65 1.50 1.42 1.41 1.36 1.34 1.28 1.28 1.26 1.18 1.13 1.12 1.08 1.05 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x D:xz P:y P:z P:x P:y P:y D:x2-y2 S D:xy P:z D:xy D:xy P:y D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -5.426 -9.204 -4.627 -6.626 -4.627 -9.204 -4.627 -4.627 -5.426 -4.627 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.67 1.33 0.80 1.00 0.80 1.33 0.80 0.80 0.67 0.80 34 36 28 32 47 20 54 82 29 167 45 4 188 11 77 15 12 169 6 O O O O O W O O O C O W H W O W W C W -9.095 2.00 422 A 2.04 1.67 1.62 1.53 1.33 1.27 1.19 1.09 1 1 1 1 1 1 1 1 P:x P:y P:y S P:x S P:y S -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 175 184 182 393 174 365 175 371 C C C H C H C H -9.092 2.00 423 A 1.54 1.37 1.34 1.20 1.17 1.10 1.05 1.04 1 1 1 1 1 1 1 1 D:xy D:xy P:x S P:y D:xy D:x2-y2 D:xz -4.627 -4.627 -9.204 -6.626 -5.426 -4.627 -4.627 -4.627 0.80 0.80 1.33 1.00 0.67 0.80 0.80 0.80 13 14 39 337 151 20 4 18 W W O H C W W W -9.086 2.00 424 A 3.51 2.58 1.90 1.63 1.55 1.44 1.40 1.39 1.38 1.36 1.34 1.22 1.17 1.15 1.13 1.12 1.06 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y P:y P:y P:z P:y P:x S S P:x P:y P:x P:y S S D:z2 P:y S -6.626 -5.426 -5.426 -5.426 -9.204 -9.204 -9.204 -5.426 -6.626 -6.626 -9.204 -5.426 -5.426 -5.426 -6.626 -6.626 -4.627 -5.426 -6.626 1.00 0.67 0.67 0.67 1.33 1.33 1.33 0.67 1.00 1.00 1.33 0.67 0.67 0.67 1.00 1.00 0.80 0.67 1.00 337 151 149 150 75 39 39 150 336 220 41 155 149 96 325 331 13 157 335 H C C C O O O C H H O C C C H H W C H -9.075 2.00 425 A 2.56 2.33 2.10 1.94 1.77 1.41 1.27 1.24 1.17 1.15 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x S P:x P:z P:x S P:x P:x -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -6.626 -9.204 -5.426 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.00 1.33 0.67 139 145 138 236 100 143 76 311 58 137 C C C H C C O H O C -9.069 2.00 426 A 3.35 3.14 2.80 2.49 2.44 2.32 2.09 2.02 1.87 1.53 1.50 1.48 1.37 1.35 1.32 1.31 1.26 1.23 1.23 1.19 1.14 1.12 1.09 1.07 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x P:y P:x P:x S P:x P:z S P:y P:x P:x P:x S P:z P:x S S S S S P:y S P:z -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 336 220 139 149 151 138 150 337 100 150 227 150 153 151 137 219 149 154 335 229 314 329 330 110 338 151 H H C C C C C H C C H C C C C H C C H H H H H C H C -9.058 2.00 427 A 2.94 1.82 1.82 1.67 1.55 1.42 1.31 1.22 1.19 1.15 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:x P:y P:y P:x P:z S P:x S -6.626 -6.626 -5.426 -5.426 -9.204 -5.426 -5.426 -5.426 -5.426 -6.626 -7.230 -6.626 1.00 1.00 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.00 393 381 173 175 38 184 175 175 145 365 83 236 H H C C O C C C C H N H -9.043 2.00 428 A 4.71 4.38 3.68 3.11 3.00 2.57 2.48 2.22 2.09 1.89 1.76 1.70 1.56 1.35 1.32 1.25 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:y S P:x P:z S P:x P:y S S P:y P:z P:z P:z -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 234 314 139 236 138 233 145 137 310 143 143 311 237 145 139 138 145 H H C H C H C C H C C H H C C C C -9.032 2.00 429 A 2.06 1.61 1.61 1.60 1.59 1.50 1.42 1.40 1.10 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 P:y S S P:x P:y P:y P:x P:x P:x P:x P:x -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 167 233 188 137 168 169 139 100 138 61 70 C H H C C C C C C O O -9.031 2.00 430 A 3.37 2.96 1.47 1.46 1.39 1.34 1.15 1.12 1 1 1 1 1 1 1 1 S S P:z P:y P:y P:z P:y P:z -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 314 234 137 139 138 90 167 138 H H C C C C C C -9.021 2.00 431 A 2.40 1.79 1.76 1.68 1.55 1.51 1.23 1.21 1.21 1.21 1.19 1.18 1.15 1.11 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y P:y P:x P:x P:z S P:y P:x P:z P:x P:x S S S -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 167 188 168 169 163 139 164 361 170 138 166 100 137 347 355 194 C H C C C C C H C C C C C H H H -8.988 2.00 432 A 1.82 1.63 1.57 1.40 1.36 1.26 1.15 1.10 1.00 1 1 1 1 1 1 1 1 1 P:y P:x D:xz P:y P:x S P:z P:x P:x -5.426 -9.204 -4.627 -5.426 -9.204 -6.626 -9.204 -5.426 -5.426 0.67 1.33 0.80 0.67 1.33 1.00 1.33 0.67 0.67 96 27 11 136 68 277 54 135 127 C O W C O H O C C -8.984 2.00 433 A 4.44 3.38 3.34 3.28 3.27 2.77 2.46 2.15 2.04 1.56 1.55 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S P:x S P:z P:x S P:y P:z S S P:z -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 119 202 257 258 121 201 121 119 250 115 118 249 261 117 C H H H C H C C H C C H H C -8.977 2.00 434 A 3.71 3.71 2.90 2.46 2.34 2.03 2.00 1.76 1.69 1.61 1.49 1.47 1.43 1.42 1.41 1.38 1.23 1.11 1.09 1.07 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:z S S S P:z P:x S P:z S P:z P:x P:z P:z S S S S S S -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 154 153 333 339 152 222 338 332 150 152 219 149 202 153 121 119 151 327 257 223 326 229 228 C C H H C H H H C C H C H C C C C H H H H H H -8.963 2.00 435 A 3.69 3.09 1.68 1.53 1.50 1.36 1.27 1.25 1.17 1.16 1.16 1.13 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:x P:y P:x P:z P:z P:x P:x P:z P:x P:x -9.204 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.00 1.00 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 73 66 333 338 33 44 23 152 153 35 32 49 48 31 O O H H O O O C C O O O O O -8.954 2.00 436 A 5.83 4.19 4.00 3.01 2.67 2.36 1.96 1.89 1.75 1.48 1.35 1.17 1.12 1.11 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:x S S P:z S P:z P:y P:y S P:y S P:x -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.33 220 150 227 151 219 229 173 336 175 160 158 380 150 323 70 H C H C H H C H C C C H C H O -8.948 2.00 437 A 3.07 2.72 2.65 2.47 2.36 1.81 1.69 1.43 1.41 1.28 1.28 1.27 1.24 1.11 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S P:x S S S P:x P:x P:x S P:y P:x P:z -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -9.204 -5.426 -9.204 -6.626 -9.204 -9.204 -5.426 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.33 0.67 1.33 1.00 1.33 1.33 0.67 173 175 394 220 380 150 227 219 374 70 151 45 229 51 63 90 C C H H H C H H H O C O H O O C -8.932 2.00 438 A 2.74 1.68 1.65 1.30 1.30 1.20 1.16 1.09 1.08 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:z S P:y P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 70 47 68 45 33 36 394 35 45 63 74 O O O O O O H O O O O -8.926 2.00 439 A 4.32 2.10 1.85 1.71 1.64 1.63 1.61 1.53 1.51 1.51 1.43 1.21 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:x P:x P:y P:y P:x P:z P:x P:x D:x2-y2 P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 38 35 41 29 77 35 73 34 82 73 70 68 15 74 O O O O O O O O O O O O W O -8.919 2.00 440 A 3.53 2.09 1.99 1.91 1.91 1.63 1.36 1.30 1.28 1.22 1.20 1.13 1.08 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:x P:x P:x P:y P:x P:x P:y P:z P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -5.426 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.67 45 57 23 80 32 68 49 38 36 73 77 112 35 70 173 O O O O O O O O O O O C O O C -8.900 2.00 441 A 2.08 1.68 1.63 1.62 1.59 1.25 1.22 1.10 1.10 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 D:yz S P:y P:z P:z S P:z S P:y S D:yz -4.627 -6.626 -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 -9.204 -6.626 -4.627 0.80 1.00 1.33 1.33 1.33 1.00 1.33 1.00 1.33 1.00 0.80 10 219 53 40 72 229 37 220 51 394 14 W H O O O H O H O H W -8.884 2.00 442 A 2.67 2.17 1.67 1.60 1.36 1.26 1.12 1.11 1.05 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z D:yz S P:y P:y P:z -9.204 -9.204 -5.426 -9.204 -4.627 -6.626 -5.426 -5.426 -5.426 1.33 1.33 0.67 1.33 0.80 1.00 0.67 0.67 0.67 68 73 129 81 19 208 128 130 130 O O C O W H C C C -8.880 2.00 443 A 2.73 2.17 1.96 1.71 1.45 1.17 1.17 1.16 1.13 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 S P:z S S S P:z P:x P:y P:z P:x S -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -9.204 -9.204 -9.204 -6.626 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.33 1.33 1.33 1.00 338 153 339 221 222 154 49 68 36 57 363 H C H H H C O O O O H -8.874 2.00 444 A 9.60 7.35 7.15 5.66 4.66 4.28 4.22 3.48 2.37 1.41 1.17 1 1 1 1 1 1 1 1 1 1 2 S S P:z S S S P:z S P:z P:x P:z -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 4.695 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 0.00 363 362 168 190 357 189 169 356 167 168 168 H H C H H H C H C C C -8.864 2.00 445 A 8.27 6.32 5.16 4.47 3.40 3.39 3.13 1.86 1.40 1.38 1.37 1.21 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S P:z S S P:y P:y P:x P:z P:x -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 338 153 221 339 154 222 333 160 158 153 152 108 H C H H C H H C C C C C -8.842 2.00 446 A 3.93 3.59 3.09 2.60 2.42 2.37 1.31 1.23 1.21 1.16 1.13 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:z P:z P:y S P:x S P:z P:y P:z -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -7.230 -9.204 -9.204 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.33 1.33 112 130 130 129 129 128 129 216 46 289 88 45 38 C C C C C C C H O H N O O -8.821 2.00 447 A 1.57 1.46 1.46 1.41 1.29 1.27 1.15 1.10 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 P:y S P:x P:z P:z P:z P:z P:x P:y P:y P:x -9.204 -6.626 -9.204 -9.204 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 -9.204 1.33 1.00 1.33 1.33 0.67 0.67 0.67 0.67 1.33 1.33 1.33 46 396 54 46 173 175 178 94 74 21 80 O H O O C C C C O O O -8.818 2.00 448 A 3.35 2.76 2.53 1.91 1.50 1.47 1.45 1.36 1.33 1.31 1.24 1.20 1.15 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x S P:x P:x S S P:x S P:y S P:y S P:x S -5.426 -5.426 -5.426 -6.626 -9.204 -5.426 -6.626 -6.626 -5.426 -6.626 -9.204 -6.626 -9.204 -6.626 -9.204 -6.626 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.00 0.67 1.00 1.33 1.00 1.33 1.00 1.33 1.00 117 116 118 244 82 94 198 199 131 262 74 279 82 284 66 243 C C C H O C H H C H O H O H O H -8.804 2.00 449 A 6.23 5.40 5.35 4.71 2.15 2.07 1.73 1.68 1.52 1.51 1.42 1.41 1.41 1.39 1.24 1.23 1.20 1.16 1.16 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x S P:x P:x P:z S S S P:y P:z P:y P:y S S S P:x S P:x S P:x P:x -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -9.204 -5.426 -9.204 -9.204 -6.626 -6.626 -6.626 -5.426 -6.626 4.695 -6.626 -5.426 -5.426 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.33 0.67 1.33 1.33 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.67 0.67 117 244 116 118 116 198 203 242 59 121 79 74 199 268 262 124 250 117 258 119 123 C H C C C H H H O C O O H H H C H C H C C -8.797 2.00 450 A 1.98 1.92 1.86 1.61 1.53 1.51 1.15 1.04 1.02 1 1 1 1 1 1 1 1 1 P:x P:y P:z S P:z P:y P:x S S -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -6.626 -6.626 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.00 63 68 68 362 45 61 70 346 192 O O O H O O O H H -8.783 2.00 451 A 1.91 1.61 1.60 1.58 1.40 1.36 1.27 1.16 1.12 1.11 1.06 1.06 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:y P:y S D:x2-y2 P:x P:y P:y P:z S P:x -6.626 -9.204 -9.204 -9.204 -6.626 -4.627 -9.204 -5.426 -5.426 -9.204 -6.626 -9.204 1.00 1.33 1.33 1.33 1.00 0.80 1.33 0.67 0.67 1.33 1.00 1.33 383 73 52 50 396 9 66 177 178 46 400 47 H O O O H W O C C O H O -8.764 2.00 452 A 2.39 2.35 1.95 1.66 1.65 1.49 1.38 1.37 1.29 1.19 1.17 1.14 1.11 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:z P:z P:z S S P:z P:z P:x S P:z P:y P:x -9.204 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -9.204 1.33 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.33 73 315 138 142 137 235 293 145 141 35 309 144 141 66 O H C C C H H C C O H C C O -8.746 2.00 453 A 2.10 1.85 1.72 1.66 1.59 1.42 1.38 1.14 1.08 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:z P:y P:y P:y -5.426 -5.426 -9.204 -5.426 -9.204 -9.204 -5.426 -9.204 -9.204 0.67 0.67 1.33 0.67 1.33 1.33 0.67 1.33 1.33 142 141 73 141 48 75 142 68 35 C C O C O O C O O -8.744 2.00 454 A 4.87 3.47 3.11 2.60 2.20 1.70 1.67 1.44 1.37 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:y P:y P:y P:x P:y P:x P:x -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.33 1.33 1.33 1.33 198 262 117 242 118 35 116 73 68 77 38 H H C H C O C O O O O -8.732 2.00 455 A 2.67 2.17 1.81 1.56 1.56 1.44 1.38 1.25 1.15 1.11 1.05 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:z P:z P:z P:z S P:y P:x S P:y -9.204 -9.204 -6.626 -6.626 -9.204 -5.426 -9.204 -5.426 -6.626 -5.426 -9.204 -6.626 -9.204 1.33 1.33 1.00 1.00 1.33 0.67 1.33 0.67 1.00 0.67 1.33 1.00 1.33 45 32 198 315 70 138 38 137 262 117 68 242 29 O O H H O C O C H C O H O -8.723 2.00 456 A 3.08 2.70 2.13 2.01 1.69 1.69 1.52 1.46 1.41 1.40 1.40 1.39 1.26 1.15 1.10 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:y S S P:x P:y P:y S P:z P:x S S P:z P:y P:y S -9.204 -6.626 -5.426 -6.626 -6.626 -9.204 -9.204 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 -9.204 -5.426 -6.626 1.33 1.00 0.67 1.00 1.00 1.33 1.33 0.67 1.00 0.67 1.33 1.00 1.00 0.67 1.33 0.67 1.00 73 198 117 315 262 45 38 118 199 138 66 242 235 137 70 116 243 O H C H H O O C H C O H H C O C H -8.714 2.00 457 A 2.74 2.56 2.42 2.17 2.10 1.73 1.70 1.69 1.66 1.65 1.39 1.17 1.15 1.13 1.11 1.07 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:z P:z S S S P:x P:y P:y S S S P:z P:y S S S -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 317 158 155 157 198 226 334 160 160 117 262 335 322 110 118 339 242 199 H C C C H H H C C C H H H C C H H H -8.701 2.00 458 A 2.39 1.95 1.87 1.74 1.41 1.36 1.30 1.27 1.25 1.22 1.21 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S S P:y P:z P:x P:y P:x P:y P:z -9.204 -9.204 -9.204 -6.626 -6.626 -6.626 -9.204 -9.204 -9.204 -5.426 -9.204 -5.426 -9.204 1.33 1.33 1.33 1.00 1.00 1.00 1.33 1.33 1.33 0.67 1.33 0.67 1.33 27 38 35 198 199 317 73 35 35 117 29 158 27 O O O H H H O O O C O C O -8.701 2.00 459 A 3.80 3.50 2.96 2.63 2.27 2.11 1.75 1.67 1.61 1.31 1.20 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:z S P:z P:y S P:x P:y S P:z S -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -9.204 -5.426 -6.626 -5.426 -6.626 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.33 0.67 1.00 0.67 1.00 158 160 323 142 318 141 141 219 78 142 322 103 233 C C H C H C C H O C H C H -8.681 2.00 460 A 4.42 3.57 3.27 2.89 2.37 1.91 1.91 1.90 1.76 1.75 1.50 1.42 1.34 1.30 1.25 1.05 1.04 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S S S P:y S S P:z P:y P:x P:x S P:z P:z S P:z P:x -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 389 177 178 395 382 398 179 400 391 176 176 183 184 383 177 178 373 181 180 H C C H H H C H H C C C C H C C H C C -8.674 2.00 461 A 4.49 3.05 2.63 2.60 2.58 2.16 1.94 1.51 1.39 1.38 1.18 1.12 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S S P:x P:x P:z P:y P:z P:y P:z S -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -6.626 1.00 0.67 0.67 1.00 1.00 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.00 315 138 137 309 235 45 32 68 29 139 138 38 233 H C C H H O O O O C C O H -8.659 2.00 462 A 7.22 6.03 5.82 4.47 2.77 2.47 1.87 1.82 1.78 1.64 1.63 1.54 1.30 1.26 1.25 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S P:y P:y P:y P:z S S P:z S P:z S S P:z P:y P:y S P:y P:z -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 4.695 -5.426 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.00 0.67 216 128 129 130 128 208 215 129 283 130 282 212 112 133 132 289 129 136 H C C C C H H C H C H H C C C H C C -8.641 2.00 463 A 1.90 1.72 1.54 1.53 1.39 1.31 1.25 1.19 1.12 1.09 1.08 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:x S P:z S S P:y P:z P:y P:z -5.426 -9.204 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -9.204 -5.426 -5.426 -5.426 0.67 1.33 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.33 0.67 0.67 0.67 120 52 121 121 98 201 53 199 266 27 117 123 118 C O C C C H O H H O C C C -8.626 2.00 464 A 2.01 1.95 1.85 1.83 1.47 1.34 1.19 1.18 1.16 1.04 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:z P:z P:x P:z P:z S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -6.626 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 81 53 76 53 72 82 48 177 46 396 O O O O O O O C O H -8.616 2.00 465 A 2.47 2.19 1.49 1.41 1.36 1.26 1.13 1.12 1.10 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:x S P:y P:y S P:z P:y -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -5.426 -9.204 -6.626 -9.204 -9.204 1.33 1.33 1.00 1.33 1.33 1.00 0.67 1.33 1.00 1.33 1.33 78 79 296 81 76 314 138 39 294 78 47 O O H O O H C O H O O -8.613 2.00 466 A 3.74 3.40 3.27 2.82 2.73 2.21 1.78 1.53 1.49 1.37 1.31 1.29 1.17 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:z S P:z P:z S P:x S S P:z P:x -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -9.204 -5.426 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 1.00 1.33 0.67 199 261 118 243 117 253 99 116 265 115 268 203 81 99 H H C H C H C C H C H H O C -8.599 2.00 467 A 3.10 2.65 2.46 2.03 1.99 1.88 1.67 1.62 1.45 1.29 1.22 1.20 1.18 1.15 1.06 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S P:y S P:z S P:z S P:y S S S S S P:x -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 314 138 308 296 137 294 147 315 148 234 181 268 391 309 385 293 123 H C H H C H C H C H C H H H H H C -8.593 2.00 468 A 3.32 2.65 2.58 2.31 2.09 1.87 1.69 1.66 1.51 1.39 1.31 1.27 1.25 1.21 1.17 1.13 1.13 1.08 1.07 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y S P:y S P:x P:x P:x P:y P:x P:z S P:z S S P:x S P:x S P:x S S -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -6.626 -5.426 -6.626 -6.626 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 181 385 180 391 184 178 177 179 183 89 400 175 384 383 176 314 179 396 180 395 389 C H C H C C C C C C H C H H C H C H C H H -8.585 2.00 469 A 3.24 3.14 2.78 2.50 1.84 1.57 1.56 1.53 1.51 1.46 1.21 1.14 1.09 1.04 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:y P:y P:x P:x S P:y P:x S S P:x P:z P:z -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -5.426 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 184 183 389 382 177 178 175 174 395 176 123 367 268 124 183 184 C C H H C C C C H C C H H C C C -8.567 2.00 470 A 3.37 2.75 2.52 2.49 2.01 1.85 1.63 1.45 1.44 1.42 1.15 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x P:y S P:y P:x P:y P:x S P:z P:z -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 389 382 184 183 177 395 178 174 176 175 367 184 183 H H C C C H C C C C H C C -8.553 2.00 471 A 3.61 2.34 1.76 1.49 1.43 1.34 1.10 1.09 1.08 1.03 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:x P:y P:z P:z P:z P:x D:xz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 0.80 82 49 53 77 46 76 121 47 50 10 O O O O O O C O O W -8.510 2.00 472 A 8.15 8.13 5.91 4.71 4.69 3.65 3.57 3.15 2.95 1.81 1.79 1.65 1.53 1.47 1.45 1.22 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S S S P:x P:z P:x P:y P:y P:z P:y P:y P:x P:x -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 208 207 129 217 215 288 289 130 129 128 127 133 130 126 132 121 120 H H C H H H H C C C C C C C C C C -8.499 2.00 473 A 2.83 2.38 2.28 2.21 1.76 1.73 1.38 1.35 1.21 1.20 1.16 1.15 1.14 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:x S P:y P:x P:x P:x P:z P:z S S S -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 0.67 0.67 0.67 1.00 0.67 1.00 1.33 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 124 123 122 205 98 265 46 97 119 115 121 98 200 251 255 C C C H C H O C C C C C H H H -8.480 2.00 474 A 2.93 2.60 2.45 2.23 1.81 1.75 1.73 1.70 1.58 1.56 1.40 1.36 1.22 1.21 1.19 1.13 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x P:x P:x P:z P:y P:x S P:x P:x P:x P:z S S P:z P:y -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 1.00 1.00 0.67 0.67 0.67 0.67 1.33 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 299 200 146 148 121 121 50 97 298 120 119 147 119 388 296 120 147 H H C C C C O C H C C C C H H C C -8.473 2.00 475 A 3.08 1.70 1.70 1.57 1.38 1.37 1.36 1.34 1.21 1.15 1.09 1.06 1.05 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z S P:y P:x P:x P:z P:y P:y P:x P:z P:z S -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.00 53 76 28 34 388 75 60 121 60 81 58 76 41 25 397 O O O O H O O C O O O O O O H -8.464 2.00 476 A 4.41 2.98 2.37 2.29 1.82 1.75 1.51 1.46 1.42 1.34 1.31 1.26 1.23 1.20 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S P:z S P:x P:z S P:z P:x P:x P:x P:y S P:y -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -9.204 -6.626 -5.426 -5.426 -5.426 -9.204 -5.426 -6.626 -5.426 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.33 1.00 0.67 0.67 0.67 1.33 0.67 1.00 0.67 388 397 390 389 177 399 180 50 398 178 181 177 54 177 395 179 H H H H C H C O H C C C O C H C -8.447 2.00 477 A 3.55 3.30 2.51 1.90 1.77 1.77 1.55 1.45 1.42 1.31 1.30 1.18 1.15 1.10 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S S P:y P:x P:z P:z S S P:z P:z P:z P:y P:y -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 -6.626 -9.204 -9.204 -5.426 -5.426 -5.426 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.33 1.00 1.00 1.33 1.33 0.67 0.67 0.67 146 299 148 388 293 147 147 76 31 397 298 74 64 142 146 148 C H C H H C C O O H H O O C C C -8.435 2.00 478 A 2.47 2.24 2.22 2.12 1.59 1.28 1.26 1.20 1.16 1.15 1.11 1.10 1.07 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:x S P:z P:y P:x P:y P:x S P:x P:z P:x S P:y S -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -5.426 -6.626 -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 1.00 1.33 1.33 1.00 1.33 1.33 0.67 1.33 0.67 1.00 1.33 1.33 1.33 1.00 1.33 1.00 391 78 54 384 46 81 177 46 176 389 72 49 48 400 50 385 H O O H O O C O C H O O O H O H -8.409 2.00 479 A 4.28 2.15 1.83 1.73 1.53 1.26 1.18 1.17 1.12 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 P:z P:x S S P:z P:z S P:y P:z P:y P:y -9.204 -9.204 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -9.204 -5.426 1.33 1.33 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.33 0.67 78 80 297 211 146 147 295 133 133 48 127 O O H H C C H C C O C -8.406 2.00 480 A 3.24 2.83 2.47 2.26 1.68 1.35 1.33 1.19 1.19 1.17 1.14 1.13 1.12 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:y P:z P:y S P:z S P:y P:z P:z S P:z -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -6.626 -5.426 -6.626 -9.204 -5.426 -9.204 -6.626 -5.426 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 0.67 1.00 1.33 0.67 1.33 1.00 0.67 69 37 64 31 74 172 47 237 147 296 80 171 69 298 146 O O O O O C O H C H O C O H C -8.403 2.00 481 A 2.25 2.07 1.79 1.67 1.67 1.57 1.48 1.24 1.19 1.18 1.16 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:y P:x S S P:y P:y P:y P:z -5.426 -5.426 -9.204 -5.426 -5.426 -9.204 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -5.426 0.67 0.67 1.33 0.67 0.67 1.33 1.33 1.00 1.00 1.33 1.33 1.33 0.67 133 132 76 122 123 30 82 205 207 77 65 82 127 C C O C C O O H H O O O C -8.400 2.00 482 A 3.87 2.97 2.48 1.88 1.80 1.59 1.59 1.57 1.54 1.48 1.26 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y P:y P:y P:y P:z P:z P:y P:y S P:z P:y -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -9.204 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.33 211 133 127 133 131 126 131 132 94 132 213 146 49 H C C C C C C C C C H C O -8.397 2.00 483 A 2.79 2.53 1.90 1.77 1.74 1.69 1.67 1.38 1.38 1.38 1.36 1.17 1.14 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y S S S S S P:z S S P:z P:y -5.426 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 146 147 133 132 297 200 270 290 293 148 209 295 136 121 C C C C H H H H H C H H C C -8.389 2.00 484 A 1.82 1.60 1.57 1.23 1.20 1.19 1.12 1.08 1.07 1.01 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:y P:z P:x P:z P:x P:z P:x -9.204 -9.204 -6.626 -5.426 -9.204 -5.426 -9.204 -9.204 -5.426 -9.204 1.33 1.33 1.00 0.67 1.33 0.67 1.33 1.33 0.67 1.33 82 78 293 147 53 146 77 54 127 37 O O H C O C O O C O -8.362 2.00 485 A 3.81 3.07 2.80 2.68 2.49 2.27 1.73 1.44 1.29 1.25 1.25 1.06 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:y P:x P:y P:x P:x P:z P:x P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 33 59 72 40 71 43 40 26 71 62 62 65 69 40 O O O O O O O O O O O O O O -8.352 2.00 486 A 3.39 2.78 2.66 2.57 2.43 2.12 2.05 1.84 1.38 1.37 1.23 1.20 1.14 1.11 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:z P:y P:y P:y P:x P:x P:x S P:x S P:z P:z P:z P:z -5.426 -6.626 -5.426 -5.426 -5.426 -5.426 -9.204 -9.204 -5.426 -6.626 -9.204 -6.626 -5.426 -5.426 -5.426 -9.204 0.67 1.00 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.00 1.33 1.00 0.67 0.67 0.67 1.33 172 200 171 121 120 119 72 43 171 266 40 201 106 170 115 75 C H C C C C O O C H O H C C C O -8.348 2.00 487 A 3.15 2.13 1.81 1.44 1.36 1.22 1.19 1.14 1.13 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z P:z S P:y P:y P:y S P:y -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 -5.426 -5.426 -6.626 -5.426 1.00 1.00 0.67 0.67 0.67 1.00 1.33 0.67 0.67 1.00 0.67 390 399 172 171 180 197 47 121 120 200 123 H H C C C H O C C H C -8.339 2.00 488 A 2.53 2.38 2.23 1.78 1.56 1.46 1.46 1.46 1.38 1.29 1.23 1.22 1.08 1.08 1.08 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:z P:z P:z P:x P:x P:z P:y S P:x P:z P:y P:x P:y -9.204 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 47 172 43 171 61 34 31 60 72 53 29 270 71 44 67 37 41 O C O C O O O O O O O H O O O O O -8.333 2.00 489 A 2.07 1.58 1.29 1.20 1.04 1.01 1.01 1 1 1 1 1 1 1 P:z P:z S S S P:x S -5.426 -5.426 -6.626 -6.626 -6.626 -9.204 -6.626 0.67 0.67 1.00 1.00 1.00 1.33 1.00 172 171 390 197 290 48 209 C C H H H O H -8.320 2.00 490 A 4.90 3.66 3.60 2.44 1.99 1.81 1.74 1.72 1.68 1.32 1.12 1.09 1.03 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S P:y P:z P:y S P:z P:x S P:y P:x S S -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 0.67 0.67 1.00 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 172 171 297 295 147 170 81 343 106 171 240 135 136 270 274 C C H H C C O H C C H C C H H -8.316 2.00 491 A 1.90 1.88 1.87 1.58 1.49 1.48 1.41 1.39 1.37 1.24 1.17 1.17 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:y P:z P:z S P:z S S P:x -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -9.204 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.33 297 240 140 296 147 180 141 390 142 295 391 82 H H C H C C C H C H H O -8.300 2.00 492 A 2.99 2.60 2.10 1.98 1.67 1.57 1.47 1.19 1.16 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:y S P:z P:y P:x S P:z S -6.626 -5.426 -6.626 -9.204 -6.626 -5.426 -9.204 -9.204 -6.626 -9.204 -6.626 1.00 0.67 1.00 1.33 1.00 0.67 1.33 1.33 1.00 1.33 1.00 390 180 399 30 391 181 65 71 297 37 400 H C H O H C O O H O H -8.284 2.00 493 A 2.65 1.89 1.75 1.61 1.46 1.41 1.35 1.26 1.13 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:x P:y P:z P:x S D:z2 D:yz -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -4.627 -4.627 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.80 0.80 77 81 81 79 79 50 75 52 360 15 17 O O O O O O O O H W W -8.271 2.00 494 A 3.30 2.39 2.23 2.01 1.63 1.56 1.55 1.32 1.23 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S S P:x P:y P:z P:z P:y P:y -6.626 -5.426 -9.204 -6.626 -6.626 -9.204 -5.426 -9.204 -9.204 -5.426 -9.204 1.00 0.67 1.33 1.00 1.00 1.33 0.67 1.33 1.33 0.67 1.33 197 123 75 260 204 79 122 75 47 124 74 H C O H H O C O O C O -8.261 2.00 495 A 2.33 2.17 1.77 1.71 1.35 1.25 1.15 1.13 1.11 1.06 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S P:z S S P:z P:z P:z P:y P:z -6.626 -6.626 -9.204 -6.626 -9.204 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 1.00 1.33 1.00 1.33 1.00 1.00 0.67 0.67 0.67 0.67 0.67 267 202 80 268 54 259 197 132 121 120 119 131 H H O H O H H C C C C C -8.258 2.00 496 A 1.87 1.60 1.53 1.52 1.43 1.29 1.24 1.21 1.18 1.13 1.07 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:x S S P:x P:z P:z P:z P:z -9.204 -9.204 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -9.204 -5.426 -9.204 1.33 1.33 0.67 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.33 77 74 164 166 196 197 165 160 76 159 75 O O C C H H C C O C O -8.244 2.00 497 A 3.38 2.38 2.26 2.24 2.22 1.22 1.19 1.13 1.09 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z P:z P:x S P:y S P:z S -9.204 -5.426 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 -6.626 -5.426 -6.626 1.33 0.67 1.33 0.67 1.33 1.33 1.00 1.33 1.00 0.67 1.00 54 159 48 160 53 77 319 75 267 109 202 O C O C O O H O H C H -8.239 2.00 498 A 2.71 2.01 1.80 1.68 1.58 1.52 1.32 1.31 1.19 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 S P:x S P:z P:z P:z P:y P:z P:y P:z P:y -6.626 -9.204 -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 1.00 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 287 54 214 125 131 127 127 126 126 132 125 H O H C C C C C C C C -8.224 2.00 499 A 2.06 1.66 1.65 1.60 1.36 1.36 1.33 1.31 1.30 1.27 1.25 1.17 1.13 1.11 1.10 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:y P:z P:z D:xz P:x P:x P:x P:y P:x P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 44 34 25 79 46 42 78 12 45 73 74 75 77 68 67 47 O O O O O O O W O O O O O O O O -8.216 2.00 500 A 2.77 1.42 1.16 1.13 1.12 1.09 1.09 1 1 1 1 1 1 1 P:x P:y D:xy P:y D:xy P:x P:x -9.204 -9.204 -4.627 -9.204 -4.627 -5.426 -9.204 1.33 1.33 0.80 1.33 0.80 0.67 1.33 46 54 11 76 3 184 48 O O W O W C O -8.210 2.00 501 A 1.89 1.60 1.58 1.52 1.50 1.47 1.47 1.44 1.42 1.36 1.35 1.34 1.32 1.16 1.12 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:y P:z P:z P:y P:y P:y P:z P:z P:x S D:x2-y2 P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.80 1.33 1.33 79 75 42 69 80 159 160 74 41 70 64 74 74 321 18 51 61 O O O O O C C O O O O O O H W O O -8.205 2.00 502 A 2.66 2.46 2.28 2.15 1.86 1.82 1.81 1.66 1.63 1.45 1.38 1.36 1.28 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:x S P:x S P:z P:y S P:x P:x P:x -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 -5.426 -6.626 -9.204 -9.204 -6.626 -5.426 -5.426 -9.204 0.67 0.67 0.67 0.67 1.33 1.00 0.67 1.00 1.33 1.33 1.00 0.67 0.67 1.33 164 160 159 165 80 196 166 186 53 49 194 163 162 47 C C C C O H C H O O H C C O -8.199 2.00 503 A 4.69 2.37 2.28 1.94 1.83 1.74 1.59 1.52 1.33 1.27 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z P:x P:z P:z P:x P:y P:y P:z -9.204 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 51 160 159 51 53 40 77 48 77 71 35 59 O C C O O O O O O O O O -8.198 2.00 504 A 3.38 2.53 2.52 2.46 1.96 1.52 1.48 1.47 1.38 1.07 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:x P:x S P:x P:y S D:x2-y2 P:x -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -6.626 -5.426 -9.204 -6.626 -4.627 -9.204 1.33 1.33 1.33 1.33 0.67 0.67 1.00 0.67 1.33 1.00 0.80 1.33 77 80 79 81 164 165 196 166 54 197 15 82 O O O O C C H C O H W O -8.180 2.00 505 A 5.42 3.80 2.91 2.01 1.72 1.56 1.25 1.25 1.02 1.01 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y D:x2-y2 S P:x S S S -9.204 -9.204 -9.204 -9.204 -4.627 -6.626 -9.204 -6.626 -6.626 -6.626 1.33 1.33 1.33 1.33 0.80 1.00 1.33 1.00 1.00 1.00 49 51 52 50 6 343 43 287 364 359 O O O O W H O H H H -8.169 2.00 506 A 2.72 2.23 1.65 1.56 1.56 1.39 1.33 1.29 1.29 1.22 1.21 1.20 1.18 1.10 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:z P:y P:y P:y P:y P:x P:x S P:x P:y P:x -9.204 -9.204 -5.426 -5.426 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 1.33 1.33 0.67 0.67 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 78 77 156 157 50 157 50 75 81 80 81 343 77 57 53 O O C C O C O O O O O H O O O -8.161 2.00 507 A 2.16 1.59 1.46 1.40 1.35 1.22 1.21 1.16 1.01 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y S P:y S P:x P:x -5.426 -9.204 -5.426 -5.426 -6.626 -5.426 -6.626 -5.426 -5.426 0.67 1.33 0.67 0.67 1.00 0.67 1.00 0.67 0.67 157 79 141 156 186 140 193 156 145 C O C C H C H C C -8.143 2.00 508 A 2.54 2.39 1.74 1.65 1.51 1.45 1.31 1.21 1.15 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z S P:z S P:x S P:y P:x -9.204 -5.426 -5.426 -5.426 -6.626 -9.204 -6.626 -9.204 -6.626 -9.204 -9.204 1.33 0.67 0.67 0.67 1.00 1.33 1.00 1.33 1.00 1.33 1.33 54 163 161 162 359 46 287 76 193 50 79 O C C C H O H O H O O -8.140 2.00 509 A 1.87 1.64 1.40 1.28 1.16 1.11 1.07 1 1 1 1 1 1 1 P:z P:y P:z P:z P:z P:y D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -4.627 1.33 1.33 1.33 1.33 1.33 0.67 0.80 76 48 59 53 45 141 14 O O O O O C W -8.134 2.00 510 A 2.41 2.16 1.54 1.52 1.40 1.39 1.36 1.35 1.32 1.29 1.14 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:x S P:y P:x P:z S P:x S P:z -5.426 -5.426 -5.426 -5.426 -9.204 -6.626 -5.426 -9.204 -5.426 -6.626 -5.426 -6.626 -5.426 0.67 0.67 0.67 0.67 1.33 1.00 0.67 1.33 0.67 1.00 0.67 1.00 0.67 125 126 156 161 82 214 157 48 163 193 127 206 162 C C C C O H C O C H C H C -8.129 2.00 511 A 3.55 2.77 2.64 1.94 1.40 1.31 1.28 1.25 1.22 1.17 1.09 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:y P:y P:x P:z P:x P:z P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 76 74 78 80 75 37 75 74 113 79 59 41 72 O O O O O O O O C O O O O -8.117 2.00 512 A 5.05 4.72 4.40 3.10 2.65 1.95 1.46 1.33 1.20 1.13 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:z S P:x P:x P:y P:y P:z P:y P:x -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -5.426 -9.204 -9.204 -9.204 -9.204 -9.204 0.67 0.67 1.00 0.67 1.00 1.33 0.67 1.33 1.33 1.33 1.33 1.33 161 163 193 162 359 54 157 81 46 46 78 52 C C H C H O C O O O O O -8.108 2.00 513 A 1.89 1.86 1.71 1.58 1.51 1.34 1.22 1.21 1.11 1.09 1 1 1 1 1 1 1 1 1 1 S P:x P:z P:x P:y P:y P:y P:z P:z P:z -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -5.426 -5.426 -9.204 -5.426 1.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 1.33 0.67 247 53 48 43 81 141 140 163 42 115 H O O O O C C C O C -8.106 2.00 514 A 2.37 1.38 1.20 1.18 1.05 1.04 1.02 1 1 1 1 1 1 1 P:z P:y D:yz P:z P:y P:x P:z -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 1.33 1.33 0.80 1.33 1.33 1.33 1.33 81 67 19 71 73 54 68 O O W O O O O -8.099 2.00 515 A 3.57 3.52 2.77 2.65 2.46 2.12 1.96 1.95 1.38 1.30 1.21 1.16 1.13 1.13 1.11 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z S P:y S P:z P:y S P:x P:x P:z P:y S P:y P:x P:x -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -9.204 -5.426 -6.626 -9.204 -5.426 -9.204 -5.426 -6.626 -9.204 -9.204 -9.204 0.67 0.67 0.67 1.00 0.67 1.00 1.33 0.67 1.00 1.33 0.67 1.33 0.67 1.00 1.33 1.33 1.33 163 161 162 193 141 359 50 140 240 52 146 46 142 297 47 43 54 C C C H C H O C H O C O C H O O O -8.081 2.00 516 A 2.91 2.37 2.24 1.45 1.29 1.19 1.19 1.12 1.09 1.04 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:z P:x D:x2-y2 P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 48 43 47 54 81 76 26 7 49 74 O O O O O O O W O O -8.070 2.00 517 A 2.55 2.02 1.96 1.92 1.82 1.76 1.37 1.11 1.10 1.05 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:z P:x S P:x S P:x P:x P:z -9.204 -5.426 -5.426 -9.204 -9.204 -5.426 -6.626 -9.204 -6.626 -5.426 -9.204 -9.204 1.33 0.67 0.67 1.33 1.33 0.67 1.00 1.33 1.00 0.67 1.33 1.33 52 157 156 79 75 157 232 78 224 156 54 48 O C C O O C H O H C O O -8.069 2.00 518 A 2.74 2.72 2.59 2.46 2.42 2.31 1.76 1.34 1.33 1.24 1.24 1.22 1.21 1.18 1.16 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y S P:z S S P:y P:z P:x P:z P:x P:y P:z S P:x P:z -5.426 -5.426 -9.204 -6.626 -5.426 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 0.67 0.67 1.33 1.00 0.67 1.00 1.00 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 1.33 114 115 74 247 113 264 206 81 74 82 53 113 79 76 213 54 62 C C O H C H H O O O O C O O H O O -8.063 2.00 519 A 3.91 2.30 1.85 1.84 1.78 1.73 1.62 1.60 1.54 1.48 1.35 1.33 1.33 1.24 1.15 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z P:y P:x S P:z P:z S P:z P:x P:x P:y P:y P:x P:x -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -9.204 -9.204 -5.426 -9.204 -9.204 -5.426 -5.426 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.33 1.33 0.67 1.33 1.33 0.67 0.67 206 213 214 113 126 125 247 114 115 264 78 82 126 75 81 95 127 H H H C C C H C C H O O C O O C C -8.057 2.00 520 A 2.69 2.66 1.96 1.84 1.68 1.65 1.61 1.46 1.38 1.22 1.21 1.17 1.12 1.08 1.07 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S P:x P:x P:x P:y P:z S P:x P:z P:z P:z P:z P:z P:y -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -5.426 -9.204 -5.426 -9.204 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 1.33 0.67 1.33 272 46 51 271 50 52 48 76 81 275 54 46 53 135 78 134 74 H O O H O O O O O H O O O C O C O -8.047 2.00 521 A 2.26 2.23 2.17 1.35 1.35 1.34 1.29 1.12 1.04 1 1 1 1 1 1 1 1 1 P:x S P:x P:z P:y S S P:z P:y -9.204 -6.626 -5.426 -9.204 -9.204 -6.626 -6.626 -9.204 -5.426 1.33 1.00 0.67 1.33 1.33 1.00 1.00 1.33 0.67 43 231 141 76 74 232 241 81 114 O H C O O H H O C -8.037 2.00 522 A 3.76 3.19 3.16 3.14 3.05 2.89 2.69 2.58 2.44 2.23 2.07 1.73 1.71 1.70 1.66 1.51 1.46 1.26 1.14 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:x P:x P:x P:x P:x S P:x P:x S S S P:z P:z P:y S S P:y -6.626 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 0.67 387 182 175 174 184 90 173 89 394 183 141 231 366 232 174 175 89 392 380 175 H C C C C C C C H C C H H H C C C H H C -8.033 2.00 523 A 4.80 2.71 2.47 2.28 2.17 2.10 1.94 1.92 1.81 1.65 1.58 1.58 1.55 1.29 1.28 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x S P:x P:x P:x S P:y P:x P:x P:z S P:x P:x P:z S -9.204 -5.426 -9.204 -6.626 -5.426 -5.426 -9.204 -6.626 -9.204 -9.204 -5.426 -9.204 -6.626 -9.204 -5.426 -9.204 -6.626 1.33 0.67 1.33 1.00 0.67 0.67 1.33 1.00 1.33 1.33 0.67 1.33 1.00 1.33 0.67 1.33 1.00 81 145 80 232 144 102 52 238 79 78 141 77 312 79 143 78 239 O C O H C C O H O O C O H O C O H -8.026 2.00 524 A 2.32 2.28 2.28 1.96 1.83 1.71 1.58 1.50 1.37 1.12 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y S P:x P:y P:y P:y S P:x P:y P:z P:z -9.204 -5.426 -6.626 -9.204 -5.426 -5.426 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 1.33 0.67 1.00 1.33 0.67 0.67 0.67 1.00 1.33 1.33 1.33 1.33 43 114 256 78 113 93 115 263 80 26 48 76 O C H O C C C H O O O O -8.018 2.00 525 A 4.40 3.59 3.39 2.19 2.12 2.05 1.86 1.84 1.80 1.65 1.58 1.53 1.50 1.49 1.45 1.39 1.33 1.33 1.12 1.04 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:x S S S P:x P:x P:z S S S P:y P:y S S P:x P:y P:z P:y S -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 -5.426 -5.426 -9.204 -6.626 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.33 1.00 1.00 0.67 0.67 0.67 1.33 1.00 141 232 231 171 170 343 239 241 172 142 161 312 193 256 114 78 345 313 140 171 163 50 264 C H H C C H H H C C C H H H C O H H C C C O H -8.009 2.00 526 A 4.14 2.34 2.21 1.77 1.40 1.37 1.25 1.21 1.05 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z S P:x P:y P:y P:y P:z P:y P:z -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -5.426 -9.204 -5.426 -9.204 1.33 1.33 1.33 1.00 1.33 1.33 1.33 0.67 1.33 0.67 1.33 48 76 76 256 48 74 47 114 78 93 37 O O O H O O O C O C O -7.994 2.00 527 A 6.76 3.64 2.99 2.44 2.00 1.99 1.92 1.66 1.66 1.59 1.58 1.33 1.28 1.17 1.16 1.10 1.06 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x S P:y P:y P:x S P:y P:z P:x P:y P:z P:y S P:z S P:y S -9.204 -6.626 -9.204 -6.626 -5.426 -9.204 -9.204 -6.626 -5.426 -5.426 -9.204 -9.204 -9.204 -9.204 -6.626 -5.426 -6.626 -9.204 -6.626 1.33 1.00 1.33 1.00 0.67 1.33 1.33 1.00 0.67 0.67 1.33 1.33 1.33 1.33 1.00 0.67 1.00 1.33 1.00 52 272 80 271 135 79 48 275 136 131 51 51 51 22 386 132 291 47 273 O H O H C O O H C C O O O O H C H O H -7.981 2.00 528 A 3.63 2.86 2.55 2.39 1.83 1.70 1.41 1.39 1.33 1.26 1.25 1.17 1.16 1.14 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:x S S P:z P:z S S P:z P:x P:x D:xy P:y -6.626 -6.626 -6.626 -9.204 -6.626 -6.626 -9.204 -5.426 -6.626 -6.626 -5.426 -9.204 -5.426 -4.627 -9.204 1.00 1.00 1.00 1.33 1.00 1.00 1.33 0.67 1.00 1.00 0.67 1.33 0.67 0.80 1.33 266 267 257 81 258 201 53 120 202 291 119 54 132 19 74 H H H O H H O C H H C O C W O -7.977 2.00 529 A 2.40 1.91 1.90 1.74 1.58 1.56 1.36 1.33 1.33 1.12 1.10 1.09 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S S P:x D:x2-y2 P:z P:x P:x P:z P:x S S -6.626 -6.626 -9.204 -6.626 -6.626 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -6.626 1.00 1.00 1.33 1.00 1.00 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.00 1.00 266 267 54 257 258 25 10 28 30 64 53 79 201 259 H H O H H O W O O O O O H H -7.956 2.00 530 A 2.25 2.15 1.94 1.73 1.72 1.47 1.43 1.40 1.37 1.36 1.29 1.29 1.15 1.09 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y D:xy P:x D:xz P:x P:y S P:x P:y P:y P:y P:y S -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.67 1.00 1.33 1.33 1.33 1.33 0.67 1.00 39 64 60 82 16 65 7 31 114 256 52 78 69 41 93 264 O O O O W O W O C H O O O O C H -7.948 2.00 531 A 1.94 1.61 1.60 1.46 1.34 1.28 1.25 1.21 1.16 1.14 1.12 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S P:z P:y S S S P:y P:y D:x2-y2 P:y S -6.626 -6.626 -6.626 -5.426 -9.204 -6.626 -6.626 -6.626 -9.204 -5.426 -4.627 -9.204 -6.626 1.00 1.00 1.00 0.67 1.33 1.00 1.00 1.00 1.33 0.67 0.80 1.33 1.00 187 267 256 165 50 266 258 195 75 93 5 48 263 H H H C O H H H O C W O H -7.933 2.00 532 A 2.32 2.08 2.00 1.77 1.68 1.47 1.46 1.45 1.42 1.39 1.31 1.21 1.20 1.15 1.15 1.08 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x S P:z S P:z P:x P:x P:y S P:z P:z S S S P:x -9.204 -9.204 -9.204 -6.626 -9.204 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -6.626 -6.626 -5.426 1.33 1.33 1.33 1.00 1.33 1.00 0.67 0.67 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.00 0.67 82 79 74 187 75 320 165 160 77 47 317 49 48 195 186 319 159 O O O H O H C C O O H O O H H H C -7.926 2.00 533 A 2.82 2.45 2.30 1.77 1.69 1.59 1.58 1.54 1.26 1.18 1.16 1.14 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:y S P:y P:y P:y P:x P:y S P:z S S -6.626 -9.204 -6.626 -9.204 -6.626 -9.204 -5.426 -5.426 -5.426 -9.204 -6.626 -9.204 -6.626 -6.626 1.00 1.33 1.00 1.33 1.00 1.33 0.67 0.67 0.67 1.33 1.00 1.33 1.00 1.00 273 81 269 48 187 79 173 174 136 77 316 53 392 195 H O H O H O C C C O H O H H -7.917 2.00 534 A 2.76 2.53 2.02 1.78 1.56 1.50 1.46 1.45 1.42 1.34 1.30 1.30 1.25 1.24 1.18 1.16 1.06 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S P:z S P:y S P:x S P:x P:x P:x P:x P:z P:x P:y S P:y P:y -9.204 -6.626 -6.626 -9.204 -6.626 -9.204 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -9.204 -9.204 -5.426 -9.204 -6.626 -9.204 -5.426 1.33 1.00 1.00 1.33 1.00 1.33 1.00 0.67 1.00 0.67 0.67 1.33 1.33 1.33 0.67 1.33 1.00 1.33 0.67 77 273 269 74 290 76 319 160 187 159 158 81 51 75 132 82 284 78 165 O H H O H O H C H C C O O O C O H O C -7.899 2.00 535 A 2.47 1.99 1.94 1.86 1.83 1.81 1.47 1.37 1.36 1.31 1.29 1.27 1.23 1.22 1.20 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S S P:z P:z P:z S P:x P:x P:y S P:y S P:y -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -9.204 -9.204 -6.626 -5.426 -9.204 -9.204 -6.626 -5.426 -6.626 -9.204 1.00 1.00 0.67 1.00 1.00 0.67 1.33 1.33 1.00 0.67 1.33 1.33 1.00 0.67 1.00 1.33 364 187 162 186 191 165 79 52 290 132 51 82 195 163 291 47 H H C H H C O O H C O O H C H O -7.883 2.00 536 A 3.32 3.19 3.12 3.09 2.76 2.67 2.02 1.73 1.59 1.46 1.43 1.41 1.36 1.31 1.25 1.19 1.12 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S P:x P:x P:y S P:y S S P:z S S S P:y P:x P:y S P:y -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -9.204 -6.626 -6.626 -6.626 -9.204 -9.204 -5.426 -6.626 -5.426 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 0.67 1.00 0.67 158 319 160 159 165 187 166 195 320 53 317 360 273 77 77 164 225 107 C H C C C H C H H O H H H O O C H C -7.871 2.00 537 A 2.36 1.86 1.79 1.75 1.70 1.67 1.60 1.53 1.47 1.45 1.42 1.33 1.30 1.29 1.19 1.14 1.10 1.10 1.04 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x S S S P:x P:x S P:x P:z P:z S S S P:x P:y P:y S P:x S S P:x -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -6.626 -9.204 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.33 0.67 0.67 1.00 0.67 1.00 1.00 0.67 290 158 316 319 238 159 160 284 132 143 144 273 291 187 51 143 144 236 144 269 209 143 H C H H H C C H C C C H H H O C C H C H H C -7.868 2.00 538 A 2.84 2.41 2.29 2.26 2.08 1.68 1.58 1.57 1.52 1.52 1.51 1.50 1.36 1.29 1.23 1.16 1.12 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z P:z S S P:x P:y S P:z P:y P:x S S P:x P:x S P:z -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -5.426 -9.204 -6.626 -9.204 1.00 1.00 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.33 1.00 1.33 316 238 143 144 290 236 143 144 311 145 143 144 305 284 132 51 291 53 H H C C H H C C H C C C H H C O H O -7.860 2.00 539 A 3.00 2.67 1.92 1.87 1.53 1.48 1.46 1.36 1.26 1.25 1.23 1.14 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:z S P:z P:x S P:x P:x S P:x -5.426 -6.626 -6.626 -9.204 -6.626 -9.204 -5.426 -6.626 -5.426 -9.204 -6.626 -5.426 0.67 1.00 1.00 1.33 1.00 1.33 0.67 1.00 0.67 1.33 1.00 0.67 132 291 290 82 285 78 158 210 159 50 319 160 C H H O H O C H C O H C -7.852 2.00 540 A 6.50 5.15 4.02 3.25 2.49 2.49 2.37 2.16 1.84 1.57 1.47 1.27 1.18 1.15 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x P:y P:x S P:y S S S S P:y P:y S P:z -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -5.426 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 225 155 157 157 156 224 156 218 340 226 344 171 155 345 183 H C C C C H C H H H H C C H C -7.838 2.00 541 A 3.59 3.19 2.62 2.33 2.06 2.01 1.58 1.55 1.54 1.50 1.34 1.32 1.15 1.07 1.07 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S S S S S P:x P:z P:y P:z P:x S P:x P:y P:x P:x S -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 -9.204 -9.204 -5.426 -9.204 -6.626 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 0.67 1.00 1.33 1.33 0.67 1.33 1.00 132 291 273 290 269 285 210 72 34 52 62 131 284 52 50 133 49 209 C H H H H H H O O O O C H O O C O H -7.833 2.00 542 A 3.02 2.92 2.74 2.63 2.51 2.18 2.11 2.05 2.01 1.98 1.90 1.85 1.71 1.68 1.65 1.60 1.45 1.45 1.29 1.27 1.19 1.12 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:y S S P:x P:z S S P:y S P:z P:z P:x S P:y S P:y S P:y S P:y P:z P:y -6.626 -9.204 -5.426 -6.626 -6.626 -9.204 -5.426 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 -9.204 -6.626 -5.426 -6.626 -9.204 -6.626 -5.426 -6.626 -9.204 -5.426 -5.426 1.00 1.33 0.67 1.00 1.00 1.33 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.00 1.33 1.00 0.67 1.00 1.33 0.67 0.67 387 53 162 364 380 52 183 191 366 163 185 182 174 46 394 182 192 51 372 183 369 54 173 174 H O C H H O C H H C H C C O H C H O H C H O C C -7.824 2.00 543 A 2.26 2.20 1.71 1.68 1.52 1.31 1.30 1.29 1.20 1.12 1.11 1.10 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S P:y S P:z S P:z P:z P:y P:z P:z P:y P:y P:x -9.204 -9.204 -6.626 -9.204 -6.626 -9.204 -6.626 -5.426 -5.426 -9.204 -9.204 -5.426 -5.426 -5.426 -5.426 1.33 1.33 1.00 1.33 1.00 1.33 1.00 0.67 0.67 1.33 1.33 0.67 0.67 0.67 0.67 46 48 387 48 380 49 255 174 183 51 52 182 173 174 114 O O H O H O H C C O O C C C C -7.816 2.00 544 A 2.17 1.71 1.67 1.62 1.56 1.55 1.39 1.26 1.16 1.13 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:y P:z P:z P:z D:xz P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 53 30 64 50 44 48 82 49 10 59 O O O O O O O O W O -7.798 2.00 545 A 4.26 3.70 3.56 2.12 2.07 2.05 1.67 1.66 1.47 1.40 1.36 1.36 1.33 1.19 1.16 1.13 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S S S S P:x P:y P:y S P:y P:x S S P:z -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -9.204 -9.204 -5.426 -6.626 -5.426 -9.204 -6.626 -6.626 -5.426 1.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.33 1.33 0.67 1.00 0.67 1.33 1.00 1.00 0.67 369 183 368 365 371 292 370 367 52 47 182 386 184 48 212 286 183 H C H H H H H H O O C H C O H H C -7.784 2.00 546 A 2.88 2.62 2.18 1.89 1.83 1.76 1.72 1.67 1.48 1.32 1.30 1.27 1.23 1.22 1.18 1.17 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S P:x S P:y S S S S P:x P:x P:x P:x S P:y S -6.626 -5.426 -6.626 -6.626 -9.204 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -5.426 -6.626 -5.426 -6.626 1.00 0.67 1.00 1.00 1.33 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 344 171 345 369 51 342 183 255 368 341 347 162 161 114 163 186 172 185 H C H H O H C H H H H C C C C H C H -7.773 2.00 547 A 2.79 1.71 1.60 1.57 1.48 1.40 1.31 1.28 1.26 1.19 1.10 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S S S P:y S P:z P:x S P:x S P:y -6.626 -9.204 -6.626 -6.626 -6.626 -5.426 -6.626 -9.204 -5.426 -6.626 -5.426 -6.626 -9.204 1.00 1.33 1.00 1.00 1.00 0.67 1.00 1.33 0.67 1.00 0.67 1.00 1.33 292 74 286 212 344 171 316 46 126 230 125 345 74 H O H H H C H O C H C H O -7.752 2.00 548 A 4.29 3.42 3.05 2.54 2.50 2.50 1.73 1.55 1.49 1.47 1.46 1.45 1.43 1.31 1.31 1.21 1.21 1.21 1.12 1.12 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S S S S P:x P:y P:y S S P:y P:z S P:x S S S P:x S P:z P:y -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -6.626 -9.204 -9.204 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -5.426 -5.426 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.33 1.33 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 230 144 316 310 237 255 114 143 145 236 311 74 26 265 113 256 368 248 144 344 183 171 H C H H H H C C C H H O O H C H H H C H C C -7.745 2.00 549 A 5.10 3.27 3.23 3.19 3.08 2.75 2.65 2.29 2.20 2.07 2.01 1.46 1.32 1.24 1.09 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:x P:x S S P:x S S S P:x P:x S S P:x S S S -6.626 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -9.204 -6.626 -6.626 -6.626 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.33 1.00 1.00 1.00 185 161 162 186 358 163 192 361 345 164 165 346 194 73 369 344 341 H C C H H C H H H C C H H O H H H -7.732 2.00 550 A 3.72 2.97 2.77 2.69 2.68 2.62 2.53 2.29 2.17 2.05 1.85 1.61 1.38 1.32 1.26 1.24 1.21 1.20 1.20 1.19 1.18 1.16 1.13 1.12 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:x S P:y S S P:y S S P:y P:x S S S P:x P:x S P:y S S P:x P:y P:y S P:x -6.626 -6.626 -9.204 -6.626 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 -9.204 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 -9.204 1.00 1.00 1.33 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.33 1.00 1.00 0.67 0.67 0.67 1.00 1.33 230 321 80 316 144 318 255 160 237 310 159 114 265 236 311 144 113 323 74 248 320 115 145 143 317 74 H H O H C H H C H H C C H H H C C H O H H C C C H O -7.723 2.00 551 A 3.31 2.85 2.31 2.28 2.14 2.04 1.75 1.62 1.53 1.48 1.37 1.30 1.29 1.26 1.25 1.22 1.21 1.20 1.15 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:x P:x P:y S S P:y P:z P:x P:x P:x S P:y P:y S D:x2-y2 S -9.204 -6.626 -6.626 -5.426 -5.426 -9.204 -9.204 -6.626 -6.626 -5.426 -9.204 -9.204 -5.426 -9.204 -6.626 -5.426 -9.204 -6.626 -4.627 -6.626 1.33 1.00 1.00 0.67 0.67 1.33 1.33 1.00 1.00 0.67 1.33 1.33 0.67 1.33 1.00 0.67 1.33 1.00 0.80 1.00 73 364 191 161 162 66 68 186 321 162 68 70 163 45 318 160 70 361 6 359 O H H C C O O H H C O O C O H C O H W H -7.692 2.00 552 A 4.15 3.42 2.31 2.15 2.01 1.90 1.78 1.63 1.43 1.29 1.26 1.22 1.19 1.19 1.16 1.12 1.07 1.06 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y S P:y P:y S P:z P:y S S P:x P:x P:x P:y P:x P:z S P:x -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -9.204 -5.426 -6.626 -6.626 -9.204 -9.204 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.33 0.67 1.00 1.00 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 73 68 66 61 386 63 70 369 59 183 381 371 51 45 70 174 63 64 368 64 O O O O H O O H O C H H O O O C O O H O -7.678 2.00 553 A 2.33 2.14 1.97 1.95 1.47 1.46 1.42 1.39 1.34 1.31 1.31 1.28 1.27 1.24 1.12 1.09 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S P:z P:z P:y P:y P:y P:y P:x P:y P:z S P:z P:z P:y P:y P:y P:y -9.204 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 62 156 340 44 28 81 33 76 30 33 78 31 226 64 50 39 37 53 65 O C H O O O O O O O O O H O O O O O O -7.673 2.00 554 A 3.67 3.57 3.21 2.57 2.15 2.14 1.87 1.85 1.80 1.60 1.39 1.38 1.28 1.27 1.21 1.16 1.13 1.11 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S S P:y P:x S P:y S P:x P:x D:x2-y2 P:x S S S P:z P:y S P:y -5.426 -9.204 -6.626 -6.626 -5.426 -9.204 -6.626 -9.204 -6.626 -9.204 -9.204 -4.627 -9.204 -6.626 -6.626 -6.626 -9.204 -9.204 -6.626 -9.204 0.67 1.33 1.00 1.00 0.67 1.33 1.00 1.33 1.00 1.33 1.33 0.80 1.33 1.00 1.00 1.00 1.33 1.33 1.00 1.33 162 49 364 191 163 46 386 54 185 52 47 6 73 381 369 192 54 67 368 51 C O H H C O H O H O O W O H H H O O H O -7.650 2.00 555 A 2.63 1.97 1.94 1.68 1.63 1.61 1.58 1.54 1.54 1.50 1.38 1.25 1.20 1.15 1.15 1.11 1.04 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:x P:z P:z P:x P:x P:x P:x P:x P:x P:y P:z S P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 50 41 48 34 76 62 26 53 78 37 65 72 30 25 78 386 28 81 60 O O O O O O O O O O O O O O O H O O O -7.640 2.00 556 A 2.71 2.23 2.05 2.01 1.94 1.93 1.78 1.77 1.57 1.54 1.46 1.44 1.37 1.33 1.29 1.28 1.25 1.24 1.22 1.20 1.20 1.18 1.16 1.13 1.06 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:z P:x P:z P:z P:y P:x P:z P:z P:z P:z P:z P:z P:y S P:z P:z P:x P:z P:y P:y P:z P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 48 72 59 33 53 49 62 25 81 42 34 76 41 40 44 42 386 79 26 43 64 67 50 52 28 39 36 O O O O O O O O O O O O O O O O H O O O O O O O O O O -7.582 2.00 557 A 2.98 2.88 2.70 2.31 2.20 2.13 2.05 1.92 1.65 1.47 1.37 1.32 1.28 1.27 1.27 1.26 1.26 1.17 1.15 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y S P:x P:x P:y S P:z P:x P:y P:x P:z P:x P:z S P:y P:y S P:z P:z -6.626 -6.626 -5.426 -6.626 -9.204 -9.204 -5.426 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -5.426 -9.204 -6.626 -9.204 -9.204 1.00 1.00 0.67 1.00 1.33 1.33 0.67 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.67 1.33 1.00 1.33 1.33 320 321 160 318 75 79 159 317 76 68 82 74 80 66 78 322 158 77 323 50 81 H H C H O O C H O O O O O O O H C O H O O -7.566 2.00 558 A 4.44 4.39 3.52 3.03 2.34 2.16 1.96 1.73 1.56 1.56 1.50 1.49 1.42 1.39 1.38 1.25 1.20 1.19 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z S S S P:z S P:y S P:z S P:z P:z P:x S S P:x P:y S P:z -5.426 -6.626 -6.626 -6.626 -5.426 -6.626 -9.204 -6.626 -9.204 -6.626 -9.204 -9.204 -9.204 -6.626 -6.626 -9.204 -5.426 -6.626 -9.204 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.00 1.33 1.00 1.33 1.33 1.33 1.00 1.00 1.33 0.67 1.00 1.33 156 340 218 226 157 224 80 334 78 321 74 81 75 335 320 79 160 318 56 C H H H C H O H O H O O O H H O C H O -7.538 2.00 559 A 3.06 2.22 2.15 2.08 2.02 2.01 1.87 1.81 1.75 1.62 1.56 1.52 1.34 1.34 1.27 1.21 1.18 1.12 1.11 1.08 1.04 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z S P:x P:x S P:z P:x P:y P:x P:y P:y P:z S S P:x P:z P:y P:y P:z P:x P:y P:x -6.626 -5.426 -6.626 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -6.626 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.00 0.67 1.00 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 218 156 224 29 45 340 75 38 35 32 27 50 157 226 335 39 28 48 53 77 63 31 33 H C H O O H O O O O O O C H H O O O O O O O O -7.518 2.00 560 A 4.28 3.56 3.51 2.78 2.72 2.40 2.39 2.14 2.07 2.00 1.90 1.73 1.62 1.39 1.35 1.28 1.25 1.10 1.10 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S P:z S S P:y P:y P:y S P:y P:z P:x P:x S P:z P:x P:x P:z P:x P:x P:y -9.204 -9.204 -6.626 -5.426 -6.626 -6.626 -9.204 -9.204 -9.204 -6.626 -9.204 -5.426 -9.204 -9.204 -6.626 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.00 0.67 1.00 1.00 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 32 218 156 340 224 38 27 35 226 29 157 31 25 335 67 35 64 38 27 38 63 O O H C H H O O O H O C O O H O O O O O O O -7.479 2.00 561 A 3.71 3.65 3.49 3.20 3.07 2.80 2.51 2.50 2.40 2.34 2.28 1.87 1.86 1.82 1.71 1.49 1.40 1.34 1.31 1.31 1.24 1.18 1.13 1.13 1.07 1.07 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:x P:x P:z P:z P:y P:x P:x P:x P:z P:y P:x P:y P:y P:y P:y P:x P:x P:z P:y P:y P:x P:x P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 81 58 58 78 82 55 57 78 50 74 76 79 58 76 54 55 24 53 23 50 21 53 82 74 81 53 75 49 77 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.468 2.00 562 A 6.94 4.28 3.89 3.11 3.01 2.62 2.60 2.53 2.53 2.50 2.39 2.36 1.95 1.94 1.79 1.77 1.57 1.49 1.35 1.33 1.22 1.21 1.11 1.11 1.08 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x P:x P:x P:y P:x P:x P:z P:z P:y P:x P:x P:z P:x P:y P:x P:z P:y P:z P:x P:z P:y P:z P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 58 76 81 78 81 80 58 79 56 76 57 56 52 24 75 48 79 50 22 78 53 53 58 80 56 23 47 75 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.445 2.00 563 A 7.30 6.79 5.25 4.99 3.73 3.72 3.60 2.64 2.63 2.17 2.03 1.98 1.78 1.77 1.75 1.43 1.39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:z P:x P:x P:y P:y P:z P:x P:x P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 57 49 77 75 47 21 82 54 56 55 46 52 21 80 22 55 O O O O O O O O O O O O O O O O O -7.416 2.00 564 A 5.15 3.79 3.60 3.37 3.01 2.87 2.85 2.46 2.34 2.16 2.15 2.07 1.80 1.69 1.67 1.55 1.53 1.51 1.50 1.27 1.21 1.20 1.19 1.10 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:y P:x P:y P:y P:z P:z P:y P:z P:y P:y P:x P:z P:y P:z P:z P:z P:y P:y S S P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -5.426 -9.204 -6.626 -6.626 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.00 1.00 1.33 1.33 79 56 55 51 22 80 21 57 56 80 46 23 74 52 52 74 80 79 46 82 160 75 318 321 57 51 O O O O O O O O O O O O O O O O O O O O C O H H O O -7.382 2.00 565 A 5.35 4.41 3.98 3.04 2.91 2.85 2.44 2.41 2.20 2.17 1.78 1.74 1.62 1.53 1.47 1.40 1.32 1.30 1.23 1.15 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:z P:y P:y P:x P:y P:z P:x P:y P:z P:z P:z P:z P:z P:z P:z P:y P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 24 50 53 58 24 23 81 21 49 78 54 47 58 57 75 29 46 21 77 48 24 54 O O O O O O O O O O O O O O O O O O O O O O -7.368 2.00 566 A 4.68 2.51 2.43 2.07 1.78 1.66 1.51 1.47 1.47 1.41 1.34 1.32 1.25 1.24 1.15 1.15 1.12 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:z P:y P:y P:z P:x P:x P:z P:z P:x P:x P:z D:yz P:y P:x P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 24 51 27 61 48 61 22 48 58 52 76 22 72 62 5 28 50 42 37 53 O O O O O O O O O O O O O O W O O O O O -7.323 2.00 567 A 5.13 4.74 4.42 3.07 2.86 2.83 2.59 2.52 2.43 2.15 1.84 1.77 1.76 1.73 1.63 1.59 1.55 1.46 1.35 1.33 1.31 1.28 1.09 1.08 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:z P:y P:x P:y P:z P:x P:z P:x P:z P:x P:x P:x P:z P:x P:x P:z P:z D:xz P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 10.272 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 23 57 24 77 58 49 21 55 75 74 27 47 46 55 22 82 54 48 56 37 21 82 61 1 47 61 O O O O O O O O O O O O O O O O O O O O O O O P O O -7.296 2.00 568 A 6.67 5.11 4.74 3.58 2.81 2.62 2.20 2.06 1.82 1.75 1.74 1.62 1.62 1.61 1.61 1.59 1.52 1.45 1.45 1.38 1.37 1.36 1.25 1.18 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z D:x2-y2 D:xz P:y P:y P:x P:y P:z P:y P:z P:z P:z D:z2 P:x P:y P:y P:x P:y D:xy P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 29 66 43 30 71 10 7 29 32 71 66 63 40 32 53 24 19 65 63 50 37 24 16 60 21 O O O O O W W O O O O O O O O O W O O O O O W O O -7.288 2.00 569 A 2.87 2.55 2.54 2.52 2.29 2.13 2.05 1.99 1.95 1.87 1.84 1.83 1.81 1.78 1.67 1.67 1.55 1.54 1.47 1.46 1.39 1.37 1.35 1.33 1.32 1.30 1.15 1.12 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:x P:z P:x P:x P:x P:x P:z P:x P:x P:x P:x P:x P:z P:x P:x P:x P:x P:z P:x P:x P:x P:x P:x D:xz P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 27 27 22 69 24 82 23 57 55 52 63 54 77 49 80 40 69 79 21 56 47 61 48 76 82 46 58 5 62 43 O O O O O O O O O O O O O O O O O O O O O O O O O O O W O O -7.274 2.00 570 A 4.76 3.73 2.96 2.17 2.03 1.98 1.91 1.84 1.71 1.70 1.51 1.47 1.46 1.41 1.38 1.24 1.23 1.23 1.18 1.16 1.14 1.11 1.09 1.08 1.05 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:x P:x P:z P:y P:y P:z P:y P:y P:y P:x P:y P:x P:x P:y P:y P:y P:x P:y P:x P:y P:x P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 32 63 40 64 31 61 32 70 73 24 54 37 59 62 39 37 55 23 60 36 33 44 58 52 41 40 O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.256 2.00 571 A 5.97 5.79 5.12 3.94 3.63 3.59 3.40 3.24 3.11 2.62 1.92 1.92 1.89 1.82 1.74 1.72 1.69 1.59 1.57 1.57 1.25 1.23 1.19 1.18 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:y P:y P:z P:y P:y P:x P:x P:y P:z P:y P:z P:z P:y P:z P:z P:y P:y P:z P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 22 52 51 51 47 80 79 56 23 52 74 55 46 56 46 57 75 22 54 55 23 80 82 49 O O O O O O O O O O O O O O O O O O O O O O O O O -7.210 2.00 572 A 3.73 2.74 2.42 2.42 2.19 1.87 1.72 1.56 1.53 1.51 1.38 1.36 1.35 1.27 1.26 1.24 1.20 1.19 1.17 1.13 1.10 1.10 1.09 1.06 1.05 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:z P:y P:z P:z P:z P:x P:y P:y P:z P:x P:z P:y P:z P:x P:x P:x P:z P:x P:z P:y P:z P:z P:z P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 51 46 74 47 79 52 23 49 35 32 75 54 68 50 80 79 61 27 38 66 29 21 45 22 74 53 70 73 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -7.195 2.00 573 A 2.60 2.57 2.56 2.55 2.51 2.21 2.14 2.00 1.96 1.89 1.80 1.78 1.69 1.54 1.51 1.48 1.36 1.24 1.16 1.13 1.09 1.08 1.07 1.04 1.04 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:z P:z P:x P:x P:z P:x P:z P:y P:x P:y P:x P:x P:z P:y P:y P:y P:z P:z P:y P:y P:z P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 56 61 66 55 57 27 68 81 70 23 32 35 45 63 29 21 78 29 55 58 50 73 63 79 38 42 76 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.959 2.00 574 A 6.63 4.83 4.63 4.16 3.63 3.61 3.15 3.14 3.00 2.99 2.84 2.78 2.72 2.33 2.08 2.07 1.60 1.40 1.21 1.13 1.08 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:x P:z P:x P:y P:z P:y P:x P:x P:x P:z P:x P:y P:y P:y P:z P:y P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 73 68 27 61 38 38 66 32 70 70 35 63 35 29 29 68 32 22 23 27 73 63 O O O O O O O O O O O O O O O O O O O O O O O -6.862 2.00 575 A 8.56 5.09 4.51 3.79 3.53 2.94 2.77 2.62 2.11 2.09 2.01 1.84 1.83 1.78 1.64 1.34 1.31 1.27 1.23 1.15 1.12 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:z P:z P:y P:z P:y P:y P:z P:x P:y P:z P:z P:z P:z P:x P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 73 38 27 70 29 66 32 61 35 61 68 38 63 63 67 35 38 35 70 32 44 O O O O O O O O O O O O O O O O O O O O O O -6.823 2.00 576 A 3.29 3.17 2.94 2.65 2.64 2.48 2.42 2.23 2.12 2.09 1.86 1.86 1.80 1.76 1.69 1.61 1.52 1.48 1.42 1.39 1.28 1.28 1.25 1.24 1.20 1.18 1.11 1.08 1.07 1.07 1.07 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:z P:x P:x P:z P:y P:y P:y P:z P:z P:x P:z P:z P:x P:z P:y P:y P:z P:y P:y P:y P:y P:x P:y P:z P:x P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 70 71 59 67 40 38 33 55 82 73 38 25 71 74 77 72 34 54 45 24 78 50 42 21 49 28 58 67 24 46 58 62 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.815 2.00 577 A 4.60 4.25 3.38 3.11 2.99 2.79 2.59 2.46 2.45 2.42 2.37 1.89 1.60 1.51 1.48 1.38 1.32 1.28 1.27 1.26 1.23 1.18 1.16 1.15 1.12 1.09 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:y P:x P:z P:x P:z P:y P:z P:y P:z P:y P:y P:x P:y P:y P:z P:z P:x P:y P:y P:z P:x P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 68 68 43 70 31 69 45 65 81 69 73 64 30 78 26 60 37 28 37 69 75 80 41 66 30 48 48 O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.803 2.00 578 A 5.90 3.52 3.12 2.82 2.80 2.75 1.82 1.69 1.65 1.63 1.59 1.59 1.55 1.55 1.54 1.49 1.41 1.39 1.38 1.32 1.32 1.29 1.25 1.15 1.11 1.09 1.08 1.05 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:z P:z P:z P:z P:x P:y P:x P:x P:y P:z P:z P:z P:y P:x P:z P:y P:z P:x P:y P:z P:z P:y P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 73 35 35 31 70 72 50 76 65 30 38 61 39 80 45 56 69 60 37 38 64 35 47 33 37 62 45 76 32 43 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.730 2.00 579 A 4.20 3.35 3.05 2.83 2.54 2.52 2.23 1.98 1.80 1.76 1.73 1.69 1.63 1.61 1.54 1.50 1.48 1.47 1.44 1.42 1.41 1.36 1.33 1.31 1.29 1.27 1.18 1.14 1.14 1.14 1.11 1.10 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:y P:y P:y P:z P:x P:x P:y P:z P:y P:y P:y P:z P:x P:z P:x P:x P:x P:x P:y P:y P:x P:x P:x P:y P:z P:x P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 57 34 23 41 55 22 56 56 81 55 39 65 44 42 59 25 53 21 52 28 21 62 76 64 82 60 80 31 22 50 36 39 67 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.713 2.00 580 A 3.03 2.78 2.50 2.21 2.13 2.07 2.03 1.99 1.99 1.99 1.92 1.87 1.81 1.77 1.70 1.67 1.67 1.67 1.65 1.63 1.61 1.61 1.52 1.46 1.21 1.17 1.15 1.14 1.13 1.09 1.09 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:z P:y P:y P:y P:y P:x P:y P:x P:y P:z P:x P:z P:y P:y P:z P:z P:z P:x P:z P:z P:z P:y P:x P:y P:y P:x P:z P:y P:y P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 38 67 73 33 64 43 60 27 66 31 56 65 69 55 68 29 69 24 58 30 37 32 23 58 63 71 70 26 30 25 28 56 69 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.688 2.00 581 A 5.60 4.42 4.08 3.75 3.39 3.11 2.49 2.39 2.26 1.95 1.77 1.71 1.69 1.53 1.45 1.15 1.09 1.09 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:y P:x P:y P:y P:y P:z P:x P:y P:z P:x P:x P:z P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 62 26 64 31 26 59 69 31 45 72 33 70 67 30 71 68 41 25 33 O O O O O O O O O O O O O O O O O O O -6.669 2.00 582 A 7.88 5.20 4.10 3.91 3.23 2.97 2.94 2.85 2.68 2.44 2.27 2.20 1.99 1.98 1.67 1.50 1.49 1.48 1.41 1.40 1.20 1.15 1.11 1.10 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:x P:z P:x P:x P:y P:x P:x P:x P:y P:y P:y P:x P:y P:z P:z P:z P:y P:y P:x P:x P:y P:z P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 71 67 72 59 71 64 42 69 81 44 38 76 62 36 71 78 54 36 59 33 34 62 46 49 28 33 38 O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.660 2.00 583 A 6.86 5.17 5.13 3.31 3.24 2.91 2.85 2.68 2.57 2.47 2.27 1.92 1.89 1.77 1.58 1.40 1.33 1.25 1.13 1.09 1.08 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:z P:x P:z P:x P:x P:x P:x P:z P:x P:x P:y P:x P:z P:y P:y P:z P:y P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 60 65 30 65 68 28 60 25 39 44 69 35 76 43 41 57 41 71 58 34 33 O O O O O O O O O O O O O O O O O O O O O O -6.634 2.00 584 A 9.33 4.78 4.44 2.85 2.82 2.75 2.57 2.25 1.98 1.88 1.48 1.44 1.41 1.39 1.39 1.37 1.35 1.30 1.27 1.25 1.23 1.22 1.21 1.17 1.13 1.10 1.09 1.04 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:y P:x P:x P:z P:z P:x P:z P:z P:z P:x P:z P:y P:z P:z P:y P:y P:y P:z P:x P:y P:x P:z P:z P:z P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 40 43 33 82 70 40 25 77 53 21 73 54 28 28 51 37 48 36 49 48 26 74 73 25 79 74 55 67 42 34 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.633 2.00 585 A 7.91 5.23 5.00 3.83 2.93 2.65 2.31 2.28 2.24 2.14 1.95 1.77 1.76 1.48 1.48 1.42 1.23 1.22 1.11 1.08 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:y P:x P:y P:z P:z P:x P:z P:z P:z P:z P:x P:x P:y P:x P:y P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 31 43 30 80 37 37 72 22 68 75 52 50 73 26 35 46 69 47 79 26 22 O O O O O O O O O O O O O O O O O O O O O O -6.501 2.00 586 A 4.59 3.36 3.03 2.67 2.62 2.23 2.06 1.99 1.91 1.85 1.75 1.74 1.71 1.69 1.67 1.65 1.54 1.54 1.44 1.35 1.20 1.18 1.18 1.17 1.07 1.06 1.04 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:z P:x P:y P:y P:z P:y P:z P:x P:z P:y P:y P:y P:y P:x P:z P:x P:y P:y P:x P:x P:z P:y P:x P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 69 36 82 37 80 71 63 78 29 61 27 27 71 41 39 34 54 39 36 40 76 44 81 42 39 40 44 61 24 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.491 2.00 587 A 4.06 3.89 3.70 3.56 3.38 3.29 2.86 2.75 2.44 2.30 2.04 2.00 1.96 1.68 1.55 1.47 1.39 1.33 1.28 1.18 1.11 1.09 1.04 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:y P:z P:x P:z P:x P:y P:y P:x P:z P:z P:z P:z P:y P:z P:x P:x P:z P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 41 34 42 32 66 44 43 36 77 75 39 49 81 73 47 34 57 74 78 76 54 62 71 O O O O O O O O O O O O O O O O O O O O O O O O -6.472 2.00 588 A 6.96 4.76 4.07 3.53 3.48 3.23 2.90 2.89 2.46 2.31 2.20 2.13 2.04 2.00 1.89 1.73 1.69 1.37 1.37 1.26 1.20 1.15 1.14 1.12 1.11 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:x P:x P:x P:x P:y P:z P:y P:z P:x P:y P:y P:x P:z P:y P:x P:z P:z P:x P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 45 73 43 38 40 46 38 47 53 72 70 28 49 54 33 50 30 31 70 40 54 75 71 81 49 82 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.455 2.00 589 A 4.12 3.61 3.33 2.95 2.74 2.65 2.54 2.27 2.16 2.12 1.75 1.72 1.65 1.55 1.54 1.50 1.50 1.49 1.40 1.35 1.34 1.34 1.33 1.33 1.30 1.18 1.17 1.15 1.15 1.14 1.07 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:z P:y P:y P:x P:x P:x P:z P:x P:z P:x P:y P:z P:y P:z P:y P:y P:z P:x P:y P:x P:z P:y P:y P:x P:y P:y P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 34 72 65 39 43 23 78 42 36 74 67 33 57 62 48 77 36 39 31 70 48 44 40 41 21 82 49 50 55 28 47 71 62 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.439 2.00 590 A 4.50 3.87 3.05 2.84 2.81 2.49 2.43 2.21 1.98 1.87 1.86 1.76 1.71 1.70 1.67 1.64 1.53 1.53 1.53 1.49 1.45 1.42 1.37 1.36 1.35 1.30 1.29 1.26 1.25 1.24 1.18 1.14 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:y P:x P:x P:y P:x P:z P:y P:z P:z P:x P:x P:z P:x P:x P:z P:z P:z P:x P:x P:x P:x P:y P:z P:z P:x P:y P:z P:x P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 53 44 41 59 64 68 69 42 22 44 80 79 50 31 42 37 79 70 25 22 40 21 71 60 30 82 35 42 74 26 38 39 60 50 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.425 2.00 591 A 4.92 4.19 2.63 2.34 2.33 2.05 2.02 1.96 1.79 1.77 1.75 1.72 1.70 1.63 1.59 1.59 1.51 1.45 1.44 1.42 1.41 1.30 1.27 1.25 1.20 1.17 1.13 1.11 1.08 1.08 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:z P:z P:x P:x P:x P:x P:z P:z P:x P:x P:x P:y P:z P:x P:z P:x P:x P:x P:x P:x P:x P:y P:y P:z P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 37 35 68 73 45 26 35 46 57 68 75 52 30 51 47 61 69 25 81 54 48 49 41 56 34 25 43 82 50 52 68 69 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.392 2.00 592 A 7.41 4.22 3.73 3.59 3.29 2.32 2.13 2.09 2.09 1.97 1.93 1.91 1.91 1.90 1.87 1.83 1.82 1.73 1.70 1.67 1.62 1.59 1.52 1.50 1.47 1.47 1.46 1.44 1.37 1.15 1.14 1.11 1.11 1.10 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:y P:x P:z P:x P:z P:y P:z P:x P:z P:z P:y P:y P:z P:z P:y P:x P:x P:y P:y P:x P:y P:z P:x P:z P:y P:z P:x P:y P:y P:z P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 56 57 22 55 22 28 46 21 56 21 82 51 55 47 65 80 31 26 53 52 64 56 79 21 81 55 74 30 67 78 48 75 49 62 54 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.344 2.00 593 A 3.73 3.23 3.10 3.04 3.02 2.90 2.88 2.80 2.78 2.76 2.66 2.57 2.55 2.52 2.44 2.38 2.15 2.14 2.02 1.90 1.70 1.58 1.54 1.36 1.32 1.29 1.18 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:z P:z P:y P:z P:y P:z P:z P:y P:y P:y P:z P:y P:y P:y P:y P:z P:x P:z P:y P:x P:x P:y P:z P:z P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 72 56 23 55 58 22 21 43 24 22 21 55 71 57 57 24 58 23 40 76 66 56 69 78 69 37 27 45 53 32 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.320 2.00 594 A 5.91 4.33 4.26 4.09 3.57 2.93 2.73 2.68 2.55 2.51 2.29 2.16 1.99 1.84 1.80 1.72 1.53 1.49 1.47 1.46 1.36 1.34 1.31 1.28 1.16 1.12 1.11 1.08 1.07 1.03 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:x P:y P:x P:x P:y P:z P:x P:x P:y P:x P:z P:z P:x P:y P:x P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 39 36 57 41 27 21 33 34 65 22 31 23 37 60 67 31 71 35 78 54 69 40 49 24 50 60 56 41 78 63 27 63 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.305 2.00 595 A 3.52 3.21 3.09 2.96 2.74 2.57 2.55 2.51 2.10 2.00 1.96 1.85 1.68 1.66 1.66 1.65 1.59 1.57 1.56 1.51 1.49 1.41 1.39 1.37 1.32 1.30 1.20 1.18 1.14 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:z P:y P:y P:z P:y P:x P:z P:z P:y P:z P:z P:y P:z P:y P:y P:z P:y P:z P:z P:x P:y P:z P:z P:y P:y P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 44 25 30 42 59 64 44 82 61 56 55 66 60 32 53 81 55 72 23 45 22 72 34 21 21 43 56 22 41 80 62 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.294 2.00 596 A 8.88 5.88 4.23 3.56 3.51 2.99 2.36 2.30 2.22 1.90 1.89 1.81 1.54 1.43 1.42 1.37 1.30 1.29 1.24 1.18 1.13 1.13 1.13 1.10 1.07 1.07 1.05 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:x P:z P:z P:z P:z P:y P:y P:x P:y P:x P:y P:z P:y P:z P:y P:x P:y P:z P:z P:x P:z P:x P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 54 27 49 54 61 67 45 49 38 35 73 76 77 49 66 66 76 38 82 29 32 77 82 68 61 46 63 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.281 2.00 597 A 4.26 4.22 3.54 3.52 3.41 3.00 2.93 2.89 2.82 2.77 2.73 2.40 2.27 2.17 2.16 2.14 1.89 1.86 1.85 1.67 1.64 1.57 1.55 1.55 1.35 1.32 1.18 1.18 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:y P:x P:x P:x P:x P:z P:z P:y P:z P:z P:y P:x P:z P:x P:z P:z P:x P:z P:y P:y P:z P:x P:y P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 27 36 63 76 48 80 75 34 50 62 63 27 43 48 80 73 67 76 39 32 50 61 72 76 54 29 77 82 28 31 64 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.268 2.00 598 A 8.20 6.24 4.29 3.50 3.13 3.00 2.64 2.07 1.79 1.78 1.75 1.55 1.48 1.43 1.42 1.38 1.37 1.33 1.29 1.29 1.27 1.24 1.24 1.18 1.11 1.10 1.09 1.07 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:x P:y P:z P:x P:x P:x P:z P:x P:x P:z P:x P:y P:z P:z P:y P:y P:z P:z P:x P:y P:z P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 63 61 78 50 63 75 80 65 29 28 77 63 46 81 48 44 76 35 75 82 42 77 37 26 33 82 80 38 31 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.249 2.00 599 A 8.41 4.28 3.74 2.55 2.06 1.96 1.96 1.94 1.92 1.91 1.89 1.85 1.80 1.77 1.66 1.65 1.61 1.51 1.42 1.29 1.29 1.28 1.22 1.22 1.13 1.12 1.09 1.07 1.07 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:x P:x P:y P:x P:x P:y P:x P:x P:y P:z P:y P:y P:x P:y P:z P:z P:z P:x P:z P:x P:z P:x P:x P:y P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 61 27 66 82 60 79 52 23 78 77 74 29 29 21 49 78 65 54 30 48 65 57 82 36 37 33 48 64 21 32 77 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.246 2.00 600 A 9.38 9.22 6.60 4.43 4.33 4.32 3.12 2.48 2.38 1.92 1.80 1.73 1.55 1.44 1.36 1.32 1.27 1.24 1.16 1.09 1.06 1.04 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:x P:x P:y P:z P:z P:y P:z P:y P:y P:y P:y P:y P:y P:z P:z P:y P:z P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 53 66 81 66 79 74 32 30 25 42 37 64 71 34 78 79 59 40 42 44 71 41 38 73 O O O O O O O O O O O O O O O O O O O O O O O O -6.218 2.00 601 A 5.71 5.22 5.07 4.10 3.48 2.82 2.80 2.68 2.54 2.27 2.20 2.09 1.92 1.86 1.65 1.62 1.61 1.44 1.43 1.38 1.36 1.34 1.31 1.22 1.13 1.07 1.06 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y P:y P:y P:x P:z P:y P:y P:y P:z P:z P:y P:y P:x P:y P:z P:z P:z P:y P:y P:y P:y P:z P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 51 32 32 46 64 29 31 29 81 59 21 75 30 65 78 24 60 52 80 47 25 22 66 58 55 40 74 24 22 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.201 2.00 602 A 3.64 3.63 3.42 3.40 3.19 2.97 2.33 2.33 2.13 2.06 1.85 1.73 1.71 1.61 1.53 1.49 1.49 1.46 1.44 1.43 1.38 1.38 1.37 1.31 1.25 1.20 1.17 1.17 1.15 1.12 1.12 1.08 1.07 1.03 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:y P:x P:z P:z P:x P:x P:y P:z P:x P:z P:x P:y P:x P:x P:x P:x P:y P:x P:x P:y P:z P:x P:z P:y P:x P:z P:z P:y P:z P:y P:z P:x P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 80 50 54 53 75 65 73 68 76 45 75 49 74 79 31 67 46 38 62 33 77 47 49 37 63 72 77 74 82 40 72 30 76 38 36 43 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.188 2.00 603 A 4.94 3.46 2.74 2.70 2.35 2.31 2.18 2.05 2.05 1.96 1.89 1.84 1.81 1.76 1.69 1.64 1.60 1.58 1.55 1.49 1.34 1.31 1.30 1.28 1.28 1.27 1.20 1.15 1.14 1.13 1.11 1.11 1.10 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:y P:x P:x P:z P:x P:x P:x P:x P:y P:y P:y P:z P:z P:y P:z P:z P:x P:x P:y P:x P:y P:x P:z P:x P:x P:y P:z P:z P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 28 82 48 73 78 33 77 67 61 60 69 62 64 62 70 32 77 46 48 65 81 74 35 31 61 76 30 75 35 68 68 80 39 81 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.174 2.00 604 A 5.33 3.27 3.20 2.97 2.65 2.38 2.37 2.34 2.24 2.08 2.08 1.95 1.87 1.86 1.85 1.80 1.65 1.50 1.48 1.47 1.34 1.25 1.20 1.19 1.17 1.09 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z P:y P:z P:z P:z P:z P:z P:y P:z P:x P:x P:x P:z P:y P:x P:y P:y P:z P:y P:y P:z P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 66 67 45 74 72 76 43 68 32 27 28 82 77 60 78 67 48 33 33 45 77 65 73 68 73 79 41 25 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.161 2.00 605 A 5.52 3.07 2.80 2.66 2.50 2.39 2.36 2.17 2.11 1.86 1.86 1.83 1.76 1.72 1.71 1.68 1.64 1.64 1.61 1.59 1.58 1.55 1.52 1.42 1.41 1.37 1.34 1.30 1.25 1.20 1.17 1.14 1.13 1.13 1.12 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:z P:z P:y P:x P:x P:y P:x P:z P:z P:z P:x P:x P:y P:y P:z P:z P:x P:x P:x P:x P:y P:x P:x P:z P:x P:z P:x P:y P:x P:x P:y P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 62 26 82 38 68 80 50 75 29 71 52 76 73 81 60 70 63 60 70 29 59 47 78 68 44 69 27 76 35 31 26 28 36 38 76 37 40 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.142 2.00 606 A 3.65 3.52 3.42 3.40 2.98 2.90 2.85 2.70 2.63 2.62 2.61 2.60 2.30 2.27 2.02 2.01 1.82 1.71 1.54 1.50 1.38 1.32 1.13 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y P:z P:z P:x P:x P:y P:z P:z P:z P:x P:x P:z P:x P:z P:z P:z P:y P:y P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 29 47 31 32 52 30 52 30 65 64 35 54 29 51 46 61 53 74 81 50 53 61 67 51 78 O O O O O O O O O O O O O O O O O O O O O O O O O -6.140 2.00 607 A 4.21 3.83 3.30 2.97 2.69 2.55 2.54 2.52 2.33 2.29 2.29 2.16 2.06 1.98 1.89 1.82 1.79 1.76 1.73 1.66 1.64 1.64 1.61 1.49 1.47 1.46 1.45 1.43 1.35 1.30 1.27 1.17 1.15 1.13 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x P:x P:y P:z P:x P:y P:z P:z P:z P:z P:x P:y P:y P:x P:x P:x P:y P:z P:x P:y P:x P:z P:y P:y P:z P:z P:y P:y P:z P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 32 33 48 47 29 67 73 63 53 72 38 70 29 25 40 60 59 25 46 26 53 79 36 45 50 73 43 48 52 40 62 63 43 66 26 59 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.103 2.00 608 A 4.68 4.37 4.13 3.66 3.27 2.86 2.69 2.57 2.37 2.19 2.17 2.09 2.02 1.95 1.92 1.89 1.79 1.77 1.75 1.66 1.64 1.60 1.52 1.49 1.41 1.31 1.30 1.29 1.28 1.19 1.16 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:y P:y P:z P:z P:x P:x P:x P:z P:y P:y P:x P:z P:y P:z P:x P:z P:z P:y P:z P:y P:z P:y P:x P:x P:y P:x P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 66 58 65 64 76 66 30 67 74 67 62 58 32 46 79 32 78 82 51 74 75 63 77 77 76 53 63 29 75 78 56 51 71 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.092 2.00 609 A 3.84 3.63 3.52 3.04 3.04 3.04 2.77 2.61 2.59 2.41 2.21 1.99 1.90 1.85 1.81 1.75 1.71 1.60 1.52 1.46 1.43 1.26 1.25 1.20 1.14 1.08 1.06 1.03 1.02 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y P:y P:z P:x P:x P:x P:x P:x P:z P:z P:z P:x P:x P:y P:y P:x P:y P:z P:z P:y P:x P:x P:x P:y P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 46 25 54 39 80 51 49 53 28 44 33 38 29 51 32 24 75 48 25 60 77 73 26 45 70 63 81 70 67 36 47 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.079 2.00 610 A 6.31 5.34 4.68 4.55 4.01 3.61 2.48 2.38 2.36 2.06 2.05 1.91 1.90 1.86 1.85 1.72 1.65 1.65 1.53 1.50 1.40 1.40 1.37 1.35 1.30 1.16 1.15 1.08 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:x P:x P:x P:z P:x P:z P:x P:x P:z P:x P:z P:z P:y P:x P:z P:y P:y P:x P:z P:y P:x P:y P:z P:y P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 58 59 79 81 60 62 82 39 52 47 59 78 61 76 49 80 74 25 63 75 29 60 26 26 77 69 82 45 33 78 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.074 2.00 611 A 5.97 5.01 4.75 3.08 3.06 3.00 2.83 2.42 2.29 2.22 2.17 2.06 2.00 1.92 1.76 1.66 1.59 1.54 1.47 1.44 1.39 1.35 1.17 1.10 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:y P:y P:y P:y P:z P:y P:x P:x P:y P:z P:z P:x P:z P:x P:x P:z P:x P:x P:x P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 47 74 52 35 44 46 31 39 44 75 36 34 64 50 46 31 35 53 68 39 81 51 26 68 50 54 O O O O O O O O O O O O O O O O O O O O O O O O O O -6.045 2.00 612 A 5.11 4.34 3.77 3.42 3.33 2.85 2.77 2.53 2.42 2.36 2.22 2.16 1.99 1.94 1.90 1.59 1.55 1.47 1.45 1.42 1.38 1.33 1.30 1.30 1.28 1.28 1.27 1.25 1.19 1.19 1.15 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:z P:z P:z P:y P:x P:z P:x P:x P:z P:x P:y P:y P:y P:z P:x P:x P:x P:z P:z P:x P:z P:x P:z P:y P:y P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 31 24 32 33 48 48 30 24 46 28 49 51 29 47 50 47 43 58 74 53 36 46 50 43 33 72 47 40 41 60 48 46 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -6.029 2.00 613 A 7.02 6.01 3.22 2.74 2.68 2.58 2.51 2.15 2.01 2.01 1.96 1.82 1.81 1.77 1.54 1.51 1.43 1.39 1.36 1.35 1.32 1.26 1.25 1.24 1.20 1.14 1.12 1.12 1.12 1.09 1.09 1.08 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:z P:x P:x P:y P:z P:x P:x P:z P:z P:y P:x P:x P:x P:y P:z P:z P:y P:x P:x P:x P:x P:y P:y P:x P:y P:x P:x P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 52 24 53 51 54 58 26 80 25 59 29 37 35 82 64 25 42 29 26 69 50 28 67 68 81 41 60 35 37 47 44 69 40 41 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.993 2.00 614 A 3.64 3.43 3.32 3.22 2.88 2.59 2.56 2.36 2.17 2.13 2.01 1.97 1.78 1.73 1.65 1.64 1.56 1.53 1.41 1.39 1.34 1.31 1.30 1.25 1.25 1.25 1.19 1.19 1.17 1.16 1.07 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:z P:y P:z P:z P:y P:z P:x P:x P:z P:x P:x P:y P:y P:z P:z P:y P:y P:z P:z P:y P:z P:x P:z P:y P:x P:x P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 75 59 67 81 74 64 47 79 33 49 26 62 28 65 36 46 66 48 54 31 39 46 82 44 77 59 44 78 34 74 50 30 39 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.984 2.00 615 A 3.03 2.62 2.57 2.55 2.50 2.48 2.47 2.42 2.34 2.01 2.01 1.95 1.90 1.82 1.78 1.77 1.75 1.70 1.64 1.60 1.60 1.58 1.56 1.53 1.49 1.43 1.41 1.40 1.36 1.32 1.28 1.28 1.24 1.23 1.23 1.20 1.10 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:y P:z P:y P:z P:x P:x P:y P:x P:x P:x P:x P:y P:y P:z P:x P:z P:x P:y P:z P:z P:z P:z P:z P:z P:z P:y P:z P:y P:z P:y P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 81 67 25 53 71 76 43 62 69 48 31 72 33 65 60 28 40 37 50 78 32 30 64 29 26 37 63 64 40 59 30 48 32 66 77 43 72 65 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.966 2.00 616 A 4.56 4.00 3.94 3.86 3.08 3.07 2.92 2.84 2.37 2.32 2.25 2.24 2.20 2.01 1.94 1.89 1.88 1.74 1.59 1.56 1.51 1.46 1.36 1.33 1.31 1.29 1.28 1.12 1.05 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:z P:z P:z P:z P:x P:y P:y P:z P:y P:z P:z P:y P:z P:y P:z P:y P:x P:y P:x P:z P:x P:x P:y P:x P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 73 60 62 28 61 45 43 68 65 43 61 66 72 32 27 66 26 36 33 35 37 28 30 64 69 31 26 64 68 77 49 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.953 2.00 617 A 4.15 4.02 3.87 3.63 3.47 3.41 3.13 3.11 2.61 2.56 2.39 2.37 2.35 2.01 1.95 1.89 1.77 1.74 1.71 1.48 1.44 1.40 1.39 1.39 1.33 1.32 1.27 1.25 1.23 1.20 1.14 1.10 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:z P:x P:y P:x P:x P:x P:x P:x P:x P:y P:y P:z P:y P:z P:x P:x P:x P:z P:x P:y P:y P:y P:y P:z P:y P:z P:y P:z P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 59 40 63 25 33 64 37 31 71 30 33 38 29 29 63 67 69 67 53 61 70 60 28 73 25 38 27 62 40 52 39 59 26 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.943 2.00 618 A 10.85 6.37 6.22 5.07 4.80 3.40 2.77 2.61 2.28 2.19 2.17 2.15 2.06 1.97 1.58 1.44 1.40 1.37 1.27 1.26 1.19 1.07 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:y P:z P:x P:y P:z P:y P:z P:x P:y P:x P:z P:z P:z P:z P:z P:z P:x P:z P:y P:y P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 34 82 54 77 49 31 36 36 27 54 28 34 36 45 61 67 27 26 77 48 52 62 76 41 72 O O O O O O O O O O O O O O O O O O O O O O O O O -5.932 2.00 619 A 4.78 4.50 4.17 4.12 3.44 3.25 2.97 2.94 2.69 2.54 2.19 2.11 1.99 1.96 1.86 1.79 1.73 1.59 1.59 1.32 1.27 1.18 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:x P:z P:y P:z P:x P:x P:z P:z P:y P:x P:y P:y P:x P:z P:x P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 36 30 44 25 64 59 36 39 49 31 67 47 39 25 57 62 60 65 27 60 67 33 56 28 O O O O O O O O O O O O O O O O O O O O O O O O -5.924 2.00 620 A 6.43 5.61 4.73 3.59 3.51 2.82 2.67 2.64 2.32 2.25 2.17 2.15 2.01 1.95 1.81 1.72 1.71 1.66 1.57 1.48 1.41 1.38 1.24 1.21 1.21 1.16 1.13 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:y P:y P:y P:z P:z P:z P:z P:y P:z P:y P:x P:x P:x P:y P:z P:y P:z P:x P:x P:x P:z P:z P:z P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 41 52 80 44 39 75 47 74 51 39 46 44 29 44 42 58 26 46 79 79 51 24 35 32 55 75 42 81 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.901 2.00 621 A 8.00 6.59 5.40 5.01 3.34 2.82 2.51 2.22 2.06 1.92 1.82 1.68 1.61 1.48 1.47 1.46 1.38 1.36 1.30 1.28 1.27 1.20 1.12 1.11 1.10 1.08 1.08 1.07 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:z P:z P:y P:y P:y P:x P:z P:y P:z P:x P:x P:x P:y P:y P:x P:x P:z P:y P:y P:z P:x P:y P:y P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 42 41 79 59 80 51 52 33 79 67 28 62 32 33 62 79 29 44 81 65 60 28 42 63 60 66 38 62 59 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.896 2.00 622 A 5.00 4.86 4.18 3.62 3.46 3.29 3.25 2.62 2.21 2.21 2.14 2.02 1.89 1.86 1.80 1.80 1.76 1.69 1.65 1.61 1.55 1.53 1.49 1.48 1.45 1.44 1.43 1.38 1.32 1.22 1.19 1.13 1.12 1.11 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y P:x P:x P:y P:x P:x P:x P:z P:y P:y P:z P:x P:z P:x P:z P:x P:z P:y P:x P:z P:x P:x P:y P:z P:x P:z P:y P:y P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 25 51 57 22 53 26 56 33 21 25 22 21 64 52 28 51 52 21 55 30 52 41 49 50 65 31 56 51 74 26 55 55 33 75 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.821 2.00 623 A 8.66 6.34 5.13 4.88 3.91 3.90 3.88 3.70 3.22 2.95 2.83 2.66 2.34 2.08 1.72 1.65 1.56 1.44 1.43 1.38 1.33 1.15 1.14 1.14 1.11 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:x P:x P:y P:z P:z P:x P:y P:y P:y P:x P:x P:z P:y P:z P:z P:z P:z P:z P:y P:z P:x P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 57 41 22 36 34 56 22 21 21 42 55 21 55 39 42 44 56 80 51 30 44 79 55 22 39 77 O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.779 2.00 624 A 9.49 8.79 7.27 5.68 5.24 5.22 3.84 3.29 3.28 3.08 2.98 2.73 2.71 2.60 2.52 2.51 2.40 2.25 1.61 1.37 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:x P:x P:x P:x P:y P:x P:x P:z P:y P:z P:x P:y P:x P:z P:z P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 43 72 71 40 65 31 71 33 62 30 64 64 73 45 67 30 40 70 28 70 38 O O O O O O O O O O O O O O O O O O O O O -5.774 2.00 625 A 5.16 5.13 5.11 4.50 4.21 3.88 3.44 3.22 2.63 2.52 2.48 1.99 1.98 1.84 1.76 1.74 1.71 1.33 1.30 1.28 1.28 1.27 1.20 1.18 1.18 1.10 1.03 1.02 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:y P:y P:y P:x P:z P:z P:z P:z P:y P:x P:y P:x P:x P:z P:y P:z P:x P:x P:y P:x P:z P:y P:x P:x P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 69 69 60 37 25 37 72 67 26 43 59 68 26 68 62 59 33 45 55 55 65 71 35 28 37 40 25 35 21 58 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.766 2.00 626 A 7.32 5.33 4.93 4.54 3.60 2.74 2.57 2.47 2.12 2.03 1.67 1.50 1.40 1.30 1.28 1.26 1.23 1.22 1.22 1.22 1.20 1.20 1.19 1.17 1.13 1.12 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:y P:z P:y P:z P:x P:y P:y P:x P:z P:z P:x P:z P:z P:z P:y P:y P:y P:x P:x P:y P:y P:z P:z P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 57 55 21 23 55 58 23 34 24 39 62 49 58 36 28 24 39 73 44 36 44 38 38 57 71 54 40 33 O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.749 2.00 627 A 7.40 7.04 5.00 4.95 4.18 3.50 3.48 2.87 2.32 2.21 2.00 1.99 1.89 1.87 1.80 1.75 1.63 1.41 1.39 1.32 1.30 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:x P:z P:x P:z P:y P:z P:x P:z P:y P:y P:y P:x P:y P:z P:y P:x P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 56 56 22 41 58 57 42 79 22 55 24 52 42 51 23 35 59 42 36 68 56 23 O O O O O O O O O O O O O O O O O O O O O O -5.667 2.00 628 A 5.48 4.88 4.31 4.08 3.43 3.27 2.83 2.82 2.59 2.49 2.47 2.30 2.23 2.22 2.11 2.10 1.88 1.74 1.63 1.61 1.60 1.59 1.57 1.55 1.53 1.53 1.48 1.43 1.31 1.31 1.29 1.26 1.23 1.20 1.16 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:y P:z P:y P:y P:z P:z P:z P:x P:z P:y P:z P:z P:z P:z P:y P:y P:z P:z P:y P:z P:z P:z P:y P:y P:x P:y P:z P:x P:x P:z P:y P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 44 42 39 34 45 41 36 63 61 32 36 34 73 70 27 41 68 29 27 73 35 66 29 36 38 72 38 31 39 43 67 65 66 61 41 63 35 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.631 2.00 629 A 14.22 12.49 10.24 8.36 5.44 5.27 4.44 3.89 2.80 2.50 2.04 1.87 1.50 1.19 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:z P:z P:y P:y P:y P:z P:z P:y P:x P:z P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 21 57 23 55 23 55 24 58 21 24 58 57 24 40 72 43 O O O O O O O O O O O O O O O O -5.611 2.00 630 A 4.74 4.01 3.56 3.55 3.45 3.37 3.05 3.02 2.94 2.49 2.48 2.40 2.24 2.08 2.03 1.96 1.91 1.74 1.71 1.70 1.63 1.61 1.58 1.57 1.54 1.43 1.43 1.36 1.36 1.30 1.16 1.15 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:z P:x P:z P:x P:x P:x P:z P:z P:z P:x P:x P:y P:x P:z P:x P:z P:y P:y P:x P:x P:z P:y P:x P:z P:y P:y P:y P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 45 72 56 56 42 43 44 65 24 57 32 69 67 33 22 37 66 58 73 35 73 36 31 68 59 35 26 25 66 68 21 60 35 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.608 2.00 631 A 4.64 4.54 3.62 3.37 3.31 3.12 3.04 3.00 2.94 2.71 2.36 2.35 2.18 1.97 1.90 1.73 1.72 1.64 1.58 1.52 1.48 1.43 1.43 1.40 1.39 1.39 1.33 1.24 1.23 1.20 1.06 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:x P:y P:x P:z P:z P:y P:z P:z P:x P:y P:x P:x P:z P:y P:x P:z P:y P:z P:z P:y P:y P:y P:z P:z P:y P:z P:y P:x P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 70 71 40 38 39 41 30 63 38 62 28 29 64 34 44 40 41 29 71 69 60 68 43 30 63 35 26 34 28 64 70 37 31 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -5.602 2.00 632 A 13.37 5.56 5.55 3.64 3.50 2.80 2.34 2.17 2.14 2.01 1.98 1.93 1.88 1.87 1.81 1.63 1.53 1.47 1.46 1.43 1.42 1.33 1.30 1.13 1.10 1.10 1.07 1.05 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:y P:x P:y P:z P:z P:z P:z P:z P:y P:z P:z P:x P:x P:y P:y P:y P:z P:y P:y P:z P:x P:z P:x P:x P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 22 24 22 56 56 23 58 26 35 37 68 21 23 37 43 57 69 31 73 42 21 25 60 25 55 68 59 36 48 72 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -3.405 0.00 633 A 5.58 3.52 2.97 2.85 2.73 2.70 2.54 2.51 2.28 2.26 2.24 2.19 2.13 2.03 2.03 1.82 1.81 1.79 1.76 1.70 1.70 1.64 1.56 1.53 1.52 1.45 1.41 1.39 1.35 1.35 1.32 1.32 1.19 1.18 1.07 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xz D:z2 D:z2 D:xy D:xz D:xz D:z2 D:xz P:x D:xz D:x2-y2 P:x P:x D:z2 D:xy P:y D:xy D:xz D:yz D:z2 P:y D:x2-y2 P:x P:x D:xz D:yz P:z D:z2 P:x P:z D:xy D:yz D:z2 D:xy D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 9 4 11 18 13 8 12 17 3 31 17 8 30 64 20 3 60 17 6 18 15 62 18 65 25 13 20 28 13 59 26 15 6 12 12 9 W W W W W W W W W O W W O O W W O W W W W O W O O W W O W O O W W W W W -3.195 0.00 634 A 5.43 4.77 4.39 4.04 3.86 3.42 2.74 2.52 2.21 2.18 2.11 2.06 2.02 1.87 1.83 1.82 1.76 1.75 1.60 1.45 1.29 1.18 1.12 1.08 1.05 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:z2 D:xy D:xy P:z P:z D:z2 D:xz D:z2 D:xy D:xz P:y D:z2 D:xy P:y D:yz D:yz D:xz D:x2-y2 D:z2 D:x2-y2 D:x2-y2 D:xz D:yz D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 4 12 3 11 13 3 27 61 20 13 12 12 5 61 13 14 27 14 5 6 10 15 11 3 15 20 4 W W W W W W O O W W W W W O W W O W W W W W W W W W W -3.177 0.00 635 A 5.91 4.29 3.10 3.07 2.76 2.75 2.72 2.64 2.46 2.40 2.37 2.32 2.24 2.05 2.04 1.89 1.88 1.85 1.83 1.78 1.55 1.55 1.50 1.42 1.40 1.36 1.35 1.32 1.22 1.20 1.12 1.10 1.08 1.07 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 D:xz D:x2-y2 D:z2 D:z2 D:xz D:z2 P:z D:xz D:z2 D:x2-y2 D:xz P:z D:yz D:xy P:z D:yz D:z2 P:z D:x2-y2 D:xy D:xy D:x2-y2 P:y D:xz P:y D:yz D:xy P:y D:x2-y2 D:x2-y2 D:z2 P:y P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 9 11 8 10 18 20 6 15 29 7 17 8 17 66 20 15 63 6 19 32 11 17 16 18 32 15 63 18 8 62 9 15 6 29 28 W W W W W W W W O W W W W O W W O W W O W W W W O W O W W O W W W O O -2.699 0.00 636 A 7.07 6.91 6.59 6.36 5.22 5.17 2.22 2.21 2.15 2.13 1.94 1.79 1.62 1.56 1.50 1.38 1.25 1.20 1.16 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xz D:yz D:x2-y2 D:yz D:z2 P:x D:x2-y2 P:x D:z2 D:xz D:x2-y2 P:z D:z2 P:y P:x D:xy D:xz P:z D:x2-y2 D:xz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 14 5 14 10 5 19 69 5 37 20 12 19 43 11 72 44 16 6 69 14 4 W W W W W W O W O W W W O W O O W W O W W -2.685 0.00 637 A 9.46 8.23 7.38 6.50 4.40 2.18 2.12 1.91 1.85 1.70 1.67 1.65 1.60 1.59 1.53 1.49 1.44 1.35 1.23 1.20 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xz D:x2-y2 D:z2 D:yz D:z2 D:x2-y2 D:xy D:z2 P:y P:y P:z D:yz P:x P:x D:xz P:z D:z2 D:xz P:x P:x P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 16 7 10 19 16 18 19 7 7 40 72 71 7 71 40 4 43 9 17 65 42 29 W W W W W W W W W O O O W O O W O W W O O O -2.353 0.00 638 A 4.74 4.68 4.47 3.91 3.59 2.82 2.70 2.26 2.20 1.90 1.78 1.74 1.66 1.52 1.50 1.47 1.46 1.40 1.39 1.37 1.33 1.31 1.29 1.23 1.18 1.18 1.14 1.11 1.08 1.08 1.07 1.06 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:yz D:xz D:yz D:z2 D:z2 D:x2-y2 P:z D:xz D:xz P:z D:z2 P:x D:xz P:x D:z2 P:y D:xy P:y D:x2-y2 P:x P:x D:xz P:z P:x D:xy D:x2-y2 P:z D:xy P:x P:y D:x2-y2 D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 14 14 5 5 9 19 10 68 17 4 35 18 37 8 69 17 35 17 62 5 31 64 7 45 30 13 19 69 16 65 72 8 18 W W W W W W W O W W O W O W O W O W O W O O W O O W W O W O O W W -2.321 0.00 639 A 5.68 5.54 5.34 4.72 3.62 2.83 2.45 2.21 2.16 2.12 1.95 1.73 1.71 1.68 1.66 1.47 1.39 1.33 1.31 1.30 1.30 1.29 1.29 1.29 1.26 1.16 1.15 1.13 1.11 1.11 1.09 1.06 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 D:z2 D:xz D:z2 D:yz D:xz P:z D:z2 P:y D:x2-y2 P:z P:y D:z2 P:z P:z D:yz D:z2 P:z P:z P:y D:xy P:z D:xz D:xy D:xz P:y D:yz P:y P:x D:xz P:y P:x D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 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0.80 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 20 13 15 3 12 12 8 18 17 18 39 4 82 44 6 11 9 11 34 11 6 41 36 75 13 17 42 4 80 W W W W W W W W W W O W O O W W W W O W W O O O W W O W O -2.064 0.00 641 A 7.02 5.81 4.67 4.05 3.55 3.27 3.25 3.16 2.83 2.79 2.29 1.96 1.79 1.72 1.62 1.51 1.33 1.33 1.28 1.19 1.18 1.17 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:x2-y2 D:z2 P:y D:xz P:z P:z D:yz P:z D:xy D:z2 D:z2 P:y D:xz D:x2-y2 D:yz D:x2-y2 D:x2-y2 D:z2 P:z P:y D:yz D:x2-y2 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 20 11 13 13 75 4 47 82 16 54 11 4 14 78 13 5 4 7 4 3 75 54 7 20 W W W W O W O O W O W W W O W W W W W W O O W W -2.049 0.00 642 A 6.09 4.16 4.07 3.81 2.85 2.74 2.20 2.04 1.94 1.92 1.91 1.74 1.72 1.71 1.69 1.66 1.57 1.53 1.50 1.35 1.30 1.29 1.25 1.25 1.19 1.13 1.11 1.10 1.05 1.04 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xy D:z2 D:xz P:z D:xy D:xz P:y D:yz P:z D:z2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:z2 P:z P:y P:y P:y P:z D:xz D:xy P:z P:x D:xy D:xz D:yz P:z D:x2-y2 D:yz D:yz D:yz -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 20 11 3 11 82 20 6 54 16 54 12 13 14 13 3 20 74 78 46 75 49 10 19 47 76 16 4 5 50 5 7 19 10 W W W W O W W O W O W W W W W W O O O O O W W O O W W W O W W W W -2.026 0.00 643 A 7.84 6.11 5.25 3.69 3.44 3.31 3.00 2.88 2.76 2.44 2.40 2.39 1.90 1.88 1.76 1.73 1.60 1.56 1.24 1.22 1.08 1.04 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 P:z D:xy P:y D:z2 P:z D:x2-y2 D:xy P:y D:xz D:yz D:xy D:xz P:y P:z D:xz D:yz D:xz D:xy D:z2 D:xy P:y D:xy -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 6 15 49 15 77 6 77 6 14 76 15 14 6 5 49 48 11 6 10 18 14 20 48 19 W W O W O W O W W O W W W W O O W W W W W W O W -1.985 0.00 644 A 9.45 4.11 3.68 3.61 3.58 3.53 3.04 2.39 2.33 2.13 2.04 2.00 1.88 1.84 1.76 1.68 1.65 1.51 1.49 1.45 1.29 1.13 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 P:z D:x2-y2 P:y D:yz D:x2-y2 D:z2 D:yz P:z P:y D:z2 P:y D:xy D:z2 D:z2 D:yz D:x2-y2 D:x2-y2 P:z D:yz D:xz D:xz D:yz -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 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0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 20 13 6 3 12 15 18 75 11 80 18 11 20 82 8 13 4 74 15 6 46 77 9 4 15 77 16 17 18 82 54 49 13 54 W W W W W W W O W O W W W O W W W O W W O O W W W O W W W O O O W O -1.936 0.00 646 A 8.46 6.45 6.42 3.46 2.95 2.62 2.40 2.25 2.15 1.97 1.74 1.72 1.52 1.35 1.34 1.33 1.31 1.29 1.23 1.23 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:xz P:y D:x2-y2 P:x D:xz D:z2 P:x D:xy D:z2 D:z2 P:x P:x P:y D:x2-y2 D:xy D:xz D:x2-y2 D:xy P:x -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 6 11 3 54 4 46 8 18 49 4 11 15 47 39 49 11 15 11 9 12 44 W W W O W O W W O W W W O O O W W W W W O -1.920 0.00 647 A 8.57 4.95 4.55 4.00 3.55 3.37 2.62 2.62 2.48 2.47 2.26 2.01 1.82 1.78 1.75 1.75 1.63 1.40 1.38 1.32 1.27 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xy D:xz P:z D:z2 D:xz P:z D:xy D:z2 D:z2 P:y D:x2-y2 D:x2-y2 P:x P:y D:z2 D:x2-y2 D:z2 D:xy D:xz P:z D:xy -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 18 18 9 80 16 20 52 9 3 13 80 7 16 78 52 12 9 18 12 11 82 11 W W W O W W O W W W O W W O O W W W W W O W -1.894 0.00 648 A 11.96 5.94 4.76 3.49 3.29 3.25 3.08 2.93 2.79 1.85 1.75 1.51 1.30 1.26 1.19 1.16 1.14 1.14 1.08 1.04 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:z2 P:z D:x2-y2 P:z P:y D:xz D:xz D:xy P:x D:yz D:z2 D:xy D:x2-y2 P:z D:x2-y2 D:z2 P:y P:x D:xz D:xz D:z2 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 8 17 79 17 51 51 17 10 8 53 17 6 19 8 49 19 15 79 81 12 7 18 W W O W O O W W W O W W W W O W W O O W W W -1.795 0.00 649 A 6.66 3.94 2.95 2.79 2.74 2.66 2.63 2.54 2.41 2.36 2.26 2.04 1.90 1.74 1.63 1.57 1.53 1.45 1.29 1.27 1.24 1.24 1.22 1.17 1.17 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:yz D:z2 D:z2 D:yz D:x2-y2 D:xy D:yz P:z D:z2 D:yz P:y D:z2 D:z2 D:xz P:y D:xy D:xz P:z P:z D:xy D:x2-y2 D:z2 D:xz D:xz D:yz P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 16 7 19 11 4 10 19 10 50 7 19 78 15 4 15 53 15 12 73 81 20 7 3 13 10 12 47 W W W W W W W W O W W O W W W O W W O O W W W W W W O -1.787 0.00 650 A 4.68 3.74 3.56 3.37 3.04 2.32 2.19 1.87 1.80 1.76 1.55 1.53 1.45 1.43 1.41 1.38 1.36 1.32 1.22 1.14 1.14 1.12 1.10 1.10 1.09 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:yz D:yz D:xz D:xz D:xz D:xz D:z2 P:z D:z2 D:z2 P:z D:xy D:x2-y2 D:xy D:z2 D:xy D:xz P:z P:z P:y P:y D:z2 P:y P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 16 19 10 14 7 4 5 6 9 81 11 20 50 18 10 4 12 3 8 45 47 73 78 18 53 63 W W W W W W W W W O W W O W W W W W W O O O O W O O -1.763 0.00 651 A 4.85 3.99 3.58 3.47 3.06 2.65 2.50 2.36 2.13 2.09 2.07 1.86 1.82 1.77 1.65 1.62 1.58 1.57 1.57 1.36 1.29 1.28 1.18 1.16 1.10 1.03 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:x2-y2 D:xz D:yz D:x2-y2 D:yz P:x D:xy D:z2 D:xy D:x2-y2 P:x D:z2 P:x P:x P:y P:x P:z D:z2 D:xy D:x2-y2 D:z2 P:x P:y P:y D:xz D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 7 19 5 10 14 14 5 50 20 16 12 6 81 14 48 76 76 53 48 5 7 9 8 74 82 52 9 3 W W W W W W W O W W W W O W O O O O O W W W W O O O W W -1.744 0.00 652 A 6.68 3.90 3.17 2.97 2.96 2.87 2.79 2.68 2.43 1.95 1.77 1.60 1.51 1.42 1.40 1.39 1.36 1.28 1.16 1.15 1.12 1.07 1.07 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:x2-y2 D:z2 D:xz D:xz D:z2 D:xy D:xy D:xz P:y P:y P:y D:xy D:xy D:xz D:z2 D:z2 D:xz P:x P:x P:x D:z2 D:xz D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 5 14 7 16 3 7 14 18 19 10 48 76 80 17 20 17 13 15 20 50 81 78 11 11 6 W W W W W W W W W W O O O W W W W W W O O O W W W -1.722 0.00 653 A 4.55 4.40 4.21 3.74 2.91 2.67 2.16 2.15 1.92 1.87 1.85 1.57 1.53 1.45 1.40 1.38 1.27 1.26 1.12 1.12 1.10 1.08 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xz D:z2 D:x2-y2 D:x2-y2 D:xz D:z2 D:yz D:z2 P:z D:x2-y2 P:y D:yz D:xy D:xy D:x2-y2 D:xz P:z D:z2 D:yz P:z D:x2-y2 P:x D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 11 5 18 18 6 7 17 18 12 68 8 60 4 16 19 4 4 28 15 17 79 11 31 14 W W W W W W W W W O W O W W W W W O W W O W O W -1.710 0.00 654 A 4.20 4.15 3.21 3.18 2.74 2.49 2.36 2.30 2.27 1.96 1.91 1.82 1.80 1.73 1.72 1.66 1.57 1.55 1.47 1.44 1.43 1.29 1.22 1.22 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xz D:x2-y2 D:x2-y2 D:xz D:xy D:xy D:xz D:xz D:xy D:xy P:y D:yz D:yz D:xy D:xy P:z D:z2 D:z2 D:xz D:z2 D:yz D:x2-y2 P:x P:z P:y -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 12 8 4 10 7 9 20 8 10 15 15 7 25 14 8 18 12 52 14 12 7 19 10 19 64 70 73 W W W W W W W W W W W W O W W W W O W W W W W W O O O -1.677 0.00 655 A 6.37 5.40 4.90 3.87 3.76 3.43 2.84 2.82 2.61 2.09 2.01 1.49 1.48 1.26 1.15 1.09 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xy D:xy D:xy D:xz D:x2-y2 D:xz P:x D:x2-y2 P:x D:x2-y2 D:xz D:xy P:y P:x D:x2-y2 P:y D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 9 13 3 14 4 8 12 39 3 44 14 13 20 35 65 13 41 13 W W W W W W W O W O W W W O O W O W -1.664 0.00 656 A 4.80 4.73 4.37 3.58 3.51 2.19 2.08 2.07 1.84 1.63 1.56 1.56 1.55 1.53 1.48 1.45 1.45 1.42 1.40 1.39 1.27 1.22 1.16 1.14 1.13 1.11 1.07 1.02 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:z2 D:xy D:yz D:xy D:x2-y2 D:yz D:z2 P:z P:x D:z2 D:x2-y2 P:x D:x2-y2 P:x D:z2 D:z2 D:xy D:yz D:x2-y2 P:z D:xz D:xz D:xy D:xz P:y D:z2 P:y P:y D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 6 17 17 3 6 20 8 19 20 45 36 9 15 33 19 42 6 19 16 20 5 59 18 11 6 20 33 11 62 34 20 W W W W W W W W W O O W W O W O W W W W W O W W W W O W O O W -1.631 0.00 657 A 5.69 4.05 3.15 2.95 2.91 2.81 2.69 2.68 2.54 2.25 2.21 1.78 1.75 1.46 1.44 1.42 1.37 1.36 1.34 1.26 1.15 1.14 1.12 1.08 1.07 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:xy D:yz P:y D:z2 D:yz D:xz D:yz D:xz P:z D:x2-y2 P:x D:yz P:z D:xy D:xz P:x P:y D:xz D:z2 P:z D:xz D:z2 D:z2 P:x D:z2 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 10 16 14 14 72 19 16 7 5 5 43 19 37 7 45 7 13 69 40 4 7 71 17 4 6 40 11 W W W W O W W W W W O W O W O W W O O W W O W W W O W -1.595 0.00 658 A 4.46 4.36 3.68 3.56 3.44 2.69 2.55 2.53 2.50 2.30 2.09 1.93 1.89 1.87 1.82 1.66 1.55 1.52 1.52 1.49 1.34 1.32 1.22 1.13 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:z2 D:xz D:z2 D:xy D:z2 D:x2-y2 D:z2 P:y D:yz P:y P:z D:z2 D:xy P:x P:z D:z2 D:xz D:x2-y2 D:yz D:yz D:x2-y2 P:y D:xz P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 20 13 20 20 18 9 10 18 82 18 80 73 15 9 75 82 11 13 13 20 6 8 34 3 80 W W W W W W W W O W O O W W O O W W W W W W O W O -1.564 0.00 659 A 8.45 7.41 4.67 3.73 2.98 2.40 2.22 2.21 2.17 2.02 1.81 1.80 1.65 1.60 1.42 1.41 1.36 1.33 1.32 1.17 1.08 1.06 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:xz P:x P:x D:xy D:yz D:x2-y2 D:xy D:x2-y2 P:x D:x2-y2 D:z2 D:yz P:z D:xy P:x D:x2-y2 D:x2-y2 P:x P:y P:x P:x P:y D:yz -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 3 6 8 46 51 12 8 8 3 15 49 17 11 6 38 13 74 4 13 47 49 27 38 51 4 W W W O O W W W W W O W W W O W O W W O O O O O W -1.521 0.00 660 A 8.03 7.32 6.51 3.86 3.33 2.83 2.66 2.54 2.52 2.15 2.06 2.03 1.60 1.49 1.33 1.33 1.22 1.20 1.19 1.19 1.18 1.11 1.09 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:xy D:x2-y2 P:x D:z2 D:yz P:x D:xz D:x2-y2 D:x2-y2 D:xz D:x2-y2 P:x D:yz D:xz P:x P:y P:x D:xy P:z D:xz P:x P:x P:y D:z2 D:xy -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 12 17 17 79 15 17 74 3 15 13 8 6 77 15 13 75 79 42 15 79 6 70 44 77 13 20 W W W O W W O W W W W W O W W O O O W O W O O O W W -1.480 0.00 661 A 11.45 7.35 7.17 4.56 4.47 4.36 3.24 3.08 2.94 2.87 2.80 2.47 1.76 1.70 1.43 1.36 1.32 1.26 1.21 1.08 1.03 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:x2-y2 D:xy P:x D:xz P:y D:xz P:y D:xy D:xy P:z P:y D:xz D:x2-y2 D:yz P:x P:z P:x D:yz D:x2-y2 D:xy P:y -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 4 9 11 47 9 52 11 54 4 9 52 45 3 8 9 46 54 51 14 6 3 47 W W W O W O W O W W O O W W W O O O W W W O -1.419 0.00 662 A 6.45 3.87 3.28 3.12 2.90 2.54 2.28 2.04 2.00 1.87 1.63 1.46 1.42 1.40 1.39 1.31 1.11 1.11 1.05 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:z2 D:yz D:yz D:xz P:z D:yz D:yz D:z2 D:xz P:z D:z2 P:z D:z2 P:y D:z2 P:z D:xz D:xy P:z D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 0.80 19 3 7 10 9 81 4 12 13 11 50 7 52 12 53 17 46 4 13 47 3 W W W W W O W W W W O W O W O W O W W O W -1.372 0.00 663 A 5.10 3.88 3.55 2.81 2.49 2.44 2.41 1.99 1.46 1.45 1.33 1.28 1.27 1.27 1.19 1.17 1.14 1.09 1.07 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:x2-y2 D:xz D:z2 D:xz D:yz D:z2 P:x D:yz D:z2 D:yz D:x2-y2 P:x P:x D:xz D:xz D:z2 D:x2-y2 D:xz D:z2 D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 19 7 10 3 11 14 13 81 12 15 4 14 34 53 6 7 16 5 17 7 6 W W W W W W W O W W W W O O W W W W W W W -1.342 0.00 664 A 3.69 3.18 3.04 2.67 2.61 2.28 2.16 1.96 1.90 1.83 1.80 1.79 1.71 1.62 1.58 1.49 1.49 1.49 1.46 1.45 1.38 1.35 1.30 1.30 1.28 1.23 1.22 1.21 1.16 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:xz D:x2-y2 D:yz D:yz D:xz D:xy D:xz D:xy D:z2 D:xy D:xz P:z D:xz D:x2-y2 P:y D:z2 P:x D:yz D:yz D:z2 D:yz P:x P:x P:z D:yz D:xy P:x P:z D:xz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 14 10 7 17 10 9 14 11 11 16 18 6 79 17 5 76 8 50 14 6 17 19 41 34 52 7 19 53 72 20 W W W W W W W W W W W W O W W O W O W W W W O O O W W O O W -1.234 0.00 665 A 9.72 6.60 5.34 4.07 3.60 2.88 2.79 2.60 2.46 2.45 2.30 2.23 2.20 2.19 2.18 2.04 1.89 1.87 1.85 1.78 1.76 1.75 1.65 1.64 1.51 1.38 1.05 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:xz P:y D:xy D:yz D:z2 P:z P:y D:z2 D:yz P:y P:z D:z2 P:y P:z D:yz P:z D:z2 P:x D:yz P:z D:z2 D:x2-y2 D:xy D:x2-y2 D:xz D:xz -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 16 10 10 78 16 7 4 65 31 12 4 53 30 13 64 50 12 47 7 53 19 74 3 12 19 13 12 7 W W W O W W W O O W W O O W O O W O W O W O W W W W W W -1.202 0.00 666 A 7.63 5.86 5.31 5.19 4.64 3.72 3.18 2.74 2.33 2.26 2.17 2.04 1.94 1.81 1.78 1.76 1.67 1.56 1.44 1.43 1.42 1.39 1.35 1.32 1.32 1.18 1.17 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:x2-y2 D:z2 D:x2-y2 D:xz D:xz P:x D:x2-y2 D:xy P:x P:x D:xz D:xy D:x2-y2 P:x D:yz P:x P:x P:x P:z P:z P:y P:x P:z D:xy D:z2 D:xz P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 16 5 14 7 18 20 60 16 18 62 78 9 9 14 50 5 26 48 28 78 80 48 76 76 20 18 16 82 W W W W W W O W W O O W W W O W O O O O O O O O W W W O -1.160 0.00 667 A 6.87 5.07 4.61 4.49 4.37 3.66 3.64 3.23 2.81 2.48 2.42 2.26 2.24 1.87 1.87 1.83 1.78 1.66 1.50 1.48 1.44 1.43 1.42 1.39 1.24 1.22 1.20 1.15 1.08 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xy D:z2 D:z2 D:xz D:yz D:z2 P:z D:xz D:yz P:x D:yz P:z D:xy P:y P:y D:xy P:z P:z P:x P:y P:y D:x2-y2 P:y D:yz D:xy D:xy D:xz D:z2 P:z P:z P:y -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -9.204 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 19 8 5 10 19 15 48 5 5 81 14 25 15 59 33 8 67 81 53 77 76 5 51 10 5 14 15 6 77 51 48 W W W W W W O W W O W O W O O W O O O O O W O W W W W W O O O -1.080 0.00 668 A 3.82 3.75 3.63 3.25 3.05 2.45 2.32 2.13 2.10 2.10 2.06 1.84 1.75 1.64 1.53 1.48 1.44 1.40 1.38 1.18 1.16 1.06 1.06 1.03 1.02 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:x2-y2 D:z2 D:xy D:x2-y2 D:xy D:yz D:xy D:xy D:x2-y2 D:xz D:xz P:x D:xy D:z2 D:z2 P:x D:x2-y2 P:z D:xz P:x P:y P:x D:xz D:x2-y2 D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 7 5 19 19 16 5 7 19 14 12 10 17 12 69 4 17 12 37 14 43 4 71 72 33 6 6 17 W W W W W W W W W W W W W O W W W O W O W O O O W W W -1.036 0.00 669 A 4.74 4.22 4.18 4.08 3.98 3.68 3.53 2.99 2.94 2.94 1.90 1.89 1.78 1.65 1.58 1.56 1.55 1.53 1.48 1.44 1.42 1.35 1.19 1.19 1.15 1.14 1.14 1.11 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xy D:xz D:xy D:z2 D:z2 P:x D:z2 D:x2-y2 D:z2 D:xz P:x D:xy D:x2-y2 P:x D:x2-y2 P:z D:yz P:y P:y D:z2 D:xy D:z2 P:z P:z D:x2-y2 D:x2-y2 P:z -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 4 13 16 3 13 18 11 39 9 10 20 12 65 3 18 44 9 38 18 60 41 12 12 3 63 41 5 11 70 W W W W W W W O W W W W O W W O W O W O O W W W O O W W O -1.028 0.00 670 A 4.19 4.18 3.37 3.36 3.06 2.93 2.82 2.63 2.35 2.17 2.03 1.97 1.95 1.77 1.66 1.48 1.39 1.24 1.23 1.19 1.14 1.11 1.05 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:xz D:xy D:xz D:z2 D:z2 D:xy P:x D:x2-y2 D:z2 D:z2 D:z2 P:x D:x2-y2 D:z2 P:z D:x2-y2 D:x2-y2 D:x2-y2 D:xy P:x P:y D:yz P:y D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 15 6 15 8 9 20 14 36 10 15 17 11 67 8 8 35 14 20 9 17 42 25 20 62 18 W W W W W W W O W W W W O W W O W W W W O O W O W -0.996 0.00 671 A 10.70 10.55 8.10 7.77 7.14 6.08 6.02 4.37 4.26 4.12 3.61 2.97 2.97 2.16 2.04 1.88 -1.83 1.81 1.81 1.80 -1.77 -1.71 1.70 -1.67 1.63 -1.59 1.52 1.42 1.35 1.17 1.17 -1.17 1.13 -1.13 -1.11 1.07 -1.07 1.05 2 2 2 2 2 1 1 1 2 1 2 2 1 1 2 2 2 1 1 2 2 2 1 2 2 2 2 2 1 1 1 2 2 2 2 1 2 1 S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S S P:z P:z P:z S 2.536 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 2.536 -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 4.695 11.654 -18.745 2.536 2.536 11.654 2.536 2.536 -6.626 -6.626 -6.626 11.654 2.536 11.654 4.695 10.872 4.695 -6.626 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 220 333 221 337 219 337 333 220 330 219 339 325 221 339 228 329 331 330 228 326 108 150 87 338 332 149 229 222 325 326 223 152 293 154 149 333 109 332 H H H H H H H H H H H H H H H H H H H H C C N H H C H H H H H C H C C H C H -0.837 0.00 672 A 9.93 8.76 5.92 5.55 4.99 4.51 3.76 3.73 3.27 3.08 -2.86 -2.47 2.46 2.41 2.38 2.27 2.22 2.16 2.09 2.09 1.97 1.81 1.77 -1.58 1.57 -1.50 1.50 -1.45 1.44 -1.36 -1.32 1.31 1.23 -1.19 1.11 -1.11 2 2 1 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 2 1 2 1 2 1 2 1 2 2 2 2 2 2 2 S S S S S S S S S S P:y P:y S S S S S S S S S S D:xy P:y D:x2-y2 S S S P:y S S S S P:y S S 2.536 2.536 -6.626 2.536 2.536 -6.626 2.536 2.536 2.536 2.536 4.695 4.695 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 -4.627 4.695 -4.627 11.654 -6.626 2.536 -5.426 11.654 11.654 2.536 2.536 4.695 2.536 2.536 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 351 363 351 362 352 363 347 350 354 356 104 107 353 362 352 189 191 347 354 185 350 195 11 106 6 168 356 349 168 167 104 355 190 105 345 364 H H H H H H H H H H C C H H H H H H H H H H W C W C H H C C C H H C H H -0.825 0.00 673 A 7.88 7.43 5.12 3.52 3.41 3.12 2.70 2.70 2.51 2.51 2.36 1.84 1.81 1.81 1.69 1.52 1.49 1.26 1.24 1.12 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 D:xy D:xy D:x2-y2 P:x D:xz D:xy D:x2-y2 D:xz P:y D:yz P:x D:x2-y2 P:x P:y P:y D:xz P:x S P:y S P:z -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 2.536 -9.204 2.536 -9.204 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.00 1.33 0.00 1.33 20 18 15 61 20 12 18 18 80 15 68 13 70 82 63 10 63 351 77 363 80 W W W O W W W W O W O W O O O W O H O H O -0.808 0.00 674 A 8.17 6.70 4.00 3.85 3.05 2.39 2.32 2.09 2.02 1.87 1.86 1.77 1.46 1.42 1.38 1.22 1.21 1.11 1.06 1.04 1.02 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 D:x2-y2 D:xy D:xz P:x D:yz D:x2-y2 S P:y S D:xy D:x2-y2 P:y S D:xy S P:z P:y D:xy S S D:yz -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 2.536 -9.204 2.536 -4.627 -4.627 -9.204 -6.626 -4.627 2.536 -9.204 -9.204 -4.627 -6.626 2.536 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 0.00 1.33 0.00 0.80 0.80 1.33 1.00 0.80 0.00 1.33 1.33 0.80 1.00 0.00 0.80 6 11 11 27 6 8 351 45 363 4 4 54 351 16 362 54 49 8 363 350 16 W W W O W W H O H W W O H W H O O W H H W -0.774 0.00 675 A 3.10 2.43 2.34 2.33 2.05 2.03 2.00 1.84 1.80 1.71 1.69 1.68 1.65 1.63 1.47 1.43 1.41 1.35 1.35 1.33 1.31 1.31 1.24 1.23 1.21 1.16 1.10 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:xy D:xz D:z2 D:xz D:z2 D:yz D:x2-y2 P:x D:xy D:xz D:xz D:yz D:z2 D:z2 D:z2 D:xz P:z D:x2-y2 P:x D:x2-y2 D:xy D:z2 D:yz D:yz P:x D:z2 D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 10 18 7 13 18 14 15 15 63 13 13 12 13 16 15 3 3 73 8 75 7 3 19 16 19 46 8 13 W W W W W W W W O W W W W W W W W O W O W W W W W O W W -0.753 0.00 676 A 4.68 3.76 3.65 2.83 2.73 2.63 2.54 2.50 1.68 1.61 1.54 1.52 1.51 1.47 1.34 1.33 1.33 1.22 1.16 1.15 1.13 1.12 1.12 1.06 1.01 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 D:x2-y2 D:xz D:yz D:xz D:xy D:z2 D:x2-y2 D:x2-y2 D:xy P:x P:x P:x P:y D:yz D:xy D:xy P:x D:x2-y2 P:y P:y P:z S S D:xy D:xz D:xz S -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 2.536 2.536 -4.627 -4.627 -4.627 2.536 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.00 0.00 0.80 0.80 0.80 0.00 4 3 16 10 19 13 8 3 4 47 46 51 32 8 18 3 29 6 45 78 32 315 295 12 4 8 296 W W W W W W W W W O O O O W W W O W O O O H H W W W H -0.735 0.00 677 A 7.60 6.62 5.44 4.94 4.61 3.93 3.48 3.29 3.05 3.05 2.54 2.50 2.46 2.39 2.39 2.19 2.04 1.89 1.84 1.58 1.56 1.56 1.50 1.48 1.48 -1.44 -1.43 1.38 1.35 -1.34 1.32 1.30 -1.29 1.24 1.21 -1.14 1.10 1.03 1.02 1.00 2 2 2 2 2 1 2 1 2 2 2 1 2 2 2 1 1 2 1 1 1 2 2 2 2 2 2 1 1 2 2 1 2 1 1 2 1 2 1 2 S S S S S S S S S S S S S S S S S S S S S S S S S P:z S S S S S S S S S S S S S S 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 4.695 2.536 -6.626 -6.626 2.536 2.536 -6.626 11.654 -6.626 -6.626 2.536 -6.626 2.536 -6.626 2.536 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 295 315 296 293 314 295 234 315 316 325 233 293 313 301 241 296 314 337 325 316 337 320 219 309 332 138 297 234 313 299 330 233 138 330 219 298 326 221 332 326 H H H H H H H H H H H H H H H H H H H H H H H H H C H H H H H H C H H H H H H H -0.729 0.00 678 A 7.18 3.87 2.77 2.42 2.04 1.83 1.79 1.75 1.67 1.64 1.49 1.47 1.43 1.36 1.23 1.20 1.19 1.11 1.07 1.07 1.03 1.03 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xy D:x2-y2 P:x D:yz P:y D:xy P:x D:xz D:xy D:x2-y2 D:xy D:xz D:yz D:xy D:z2 D:x2-y2 D:x2-y2 P:z D:xz D:xy D:xz P:x D:z2 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 17 12 5 79 16 66 18 74 8 19 12 14 10 17 7 14 8 7 66 15 17 3 68 3 W W W O W O W O W W W W W W W W W W O W W W O W -0.703 0.00 679 A 10.71 10.66 6.14 5.75 5.51 -5.01 4.94 4.21 4.07 3.89 3.81 3.60 3.52 3.15 2.96 2.81 2.73 2.52 2.45 2.36 2.17 1.98 -1.87 -1.82 -1.75 -1.72 -1.57 1.34 1.23 1.10 1.08 1.07 1.07 1.04 2 2 1 2 2 2 1 2 2 2 2 2 2 1 2 1 1 1 1 2 1 2 1 2 2 2 2 2 1 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:x S P:x S S S S S S S P:z 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 4.695 11.654 4.695 11.654 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -5.426 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 262 199 199 203 197 253 262 198 255 259 242 261 244 261 267 197 244 259 203 249 255 206 253 122 117 97 116 266 267 242 214 249 198 116 H H H H H H H H H H H H H H H H H H H H H H H C C C C H H H H H H C -0.697 0.00 680 A 3.91 3.57 3.18 2.73 2.54 2.45 2.07 1.97 1.75 1.56 1.54 1.51 1.50 1.43 1.40 1.36 1.36 1.34 1.18 1.14 1.12 1.09 1.08 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:x2-y2 D:xz D:x2-y2 D:xy D:yz D:yz D:x2-y2 D:yz D:xy D:xz D:xy D:z2 D:xz D:z2 D:yz P:x D:x2-y2 D:yz P:z P:x D:z2 D:yz D:x2-y2 P:y -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 13 11 15 3 16 10 6 15 11 13 9 16 8 14 13 27 9 19 65 61 3 4 5 75 W W W W W W W W W W W W W W W O W W O O W W W O -0.667 0.00 681 A 3.63 3.62 3.03 2.98 2.80 2.42 2.36 2.00 1.97 1.84 1.83 1.48 1.33 1.32 1.29 1.26 1.15 1.15 1.14 1.10 1.09 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 D:x2-y2 D:z2 D:z2 D:yz D:x2-y2 D:z2 D:xy P:z D:z2 D:yz P:x D:x2-y2 D:yz D:yz P:x D:yz D:z2 D:xy D:xz P:z D:xz D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 0.80 13 5 16 14 4 7 15 3 72 4 12 60 14 5 16 28 14 3 4 7 47 18 12 W W W W W W W W O W W O W W W O W W W W O W W -0.647 0.00 682 A 3.08 3.08 2.85 2.46 2.33 2.19 2.19 1.94 1.84 1.57 1.54 1.53 1.43 1.41 1.27 1.25 1.20 1.17 1.12 1.09 1.07 1.05 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:x2-y2 D:x2-y2 D:z2 D:xy D:yz D:xy D:x2-y2 D:xz D:xz D:z2 P:y D:xy P:y D:xz P:x D:yz P:x D:z2 D:z2 D:yz D:z2 D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 11 12 4 3 14 11 7 19 9 12 9 3 64 12 31 10 38 6 74 7 16 10 15 4 W W W W W W W W W W W W O W O W O W O W W W W W -0.630 0.00 683 A 4.70 3.62 3.29 3.19 3.13 3.08 3.00 2.63 2.26 2.16 2.13 1.84 1.82 1.64 1.58 1.55 1.52 1.30 1.29 1.22 1.17 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:z2 D:xy D:xz D:yz D:z2 D:z2 D:yz P:y P:z P:y P:z D:z2 D:z2 D:xz P:z D:yz D:xz P:x P:x P:y D:x2-y2 D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -9.204 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 19 5 19 17 17 8 17 5 59 48 33 79 15 6 5 81 6 6 59 42 36 6 18 W W W W W W W W O O O O W W W O W W O O O W W -0.624 0.00 684 A 4.92 2.94 2.93 2.88 2.08 1.80 1.74 1.72 1.72 1.68 1.67 1.61 1.53 1.30 1.26 1.23 1.18 1.10 1.09 1.08 1.07 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz D:z2 D:x2-y2 D:xy D:yz D:x2-y2 P:z D:z2 D:xy D:xz D:z2 D:xz D:z2 P:x D:xy P:x P:y D:yz P:y D:xz D:yz -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 14 19 15 14 9 12 20 67 14 11 10 8 20 12 34 20 62 76 7 64 14 10 W W W W W W W O W W W W W W O W O O W O W W -0.619 0.00 685 A 4.60 3.87 3.42 2.65 2.52 2.47 2.42 2.38 1.94 1.92 1.74 1.71 1.64 1.52 1.32 1.24 1.19 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:xz D:xy P:x D:xz P:x D:xz P:x D:z2 D:yz D:yz D:yz D:xz D:yz P:z P:z D:xy D:x2-y2 P:x -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -9.204 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.80 1.33 11 5 9 11 34 20 28 18 41 14 5 14 19 10 4 52 54 14 9 62 W W W W O W O W O W W W W W W O O W W O -0.601 0.00 686 A 7.05 7.03 4.87 4.79 4.30 4.10 3.90 3.73 -3.68 3.25 3.21 3.15 3.04 2.97 2.95 2.73 -2.52 2.48 2.30 2.29 -2.25 2.14 -2.03 1.95 -1.94 -1.81 1.73 -1.70 1.59 1.58 -1.57 1.56 1.52 -1.51 1.50 1.47 1.39 1.38 1.37 1.35 -1.32 1.30 1.24 -1.20 1.14 1.14 1.08 -1.02 1.02 1 2 1 2 2 2 2 1 2 2 2 1 2 1 2 1 2 1 2 1 2 2 2 1 2 2 1 2 2 1 2 2 2 2 2 2 1 2 2 2 2 2 1 2 2 2 1 2 2 S S S S S S S S P:x S S S S S S S P:x S S S P:y S P:x S P:y P:x S P:x S S P:y S S P:y S S S S S S P:y S S P:y S S S P:x S -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 4.695 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 4.695 -6.626 2.536 -6.626 4.695 2.536 4.695 -6.626 4.695 4.695 -6.626 4.695 2.536 -6.626 4.695 2.536 2.536 4.695 2.536 2.536 -6.626 2.536 2.536 2.536 4.695 2.536 -6.626 4.695 2.536 2.536 -6.626 4.695 2.536 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 330 330 326 332 325 329 326 332 111 222 337 325 336 329 314 336 150 337 220 220 108 295 108 222 149 153 339 109 234 219 150 218 309 152 229 315 314 233 339 219 110 333 295 111 316 313 229 110 301 H H H H H H H H C H H H H H H H C H H H C H C H C C H C H H C H H C H H H H H H C H H C H H H C H -0.582 0.00 687 A 7.90 7.07 4.67 4.46 4.25 4.15 3.84 3.20 3.09 2.99 2.83 2.79 2.57 -2.33 2.18 2.17 1.68 -1.60 1.56 1.56 1.54 1.39 1.31 -1.29 1.25 -1.24 1.22 1.19 1.15 -1.01 1.01 2 2 2 2 1 2 2 2 1 1 1 2 1 2 2 2 1 2 2 1 1 1 1 2 2 2 2 1 1 2 1 S S S S S S S S S S S S S S S S D:yz S S S S S S P:z S S S S D:x2-y2 P:z S 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 -6.626 2.536 -6.626 2.536 2.536 2.536 -4.627 2.536 2.536 -6.626 -6.626 -6.626 -6.626 4.695 2.536 11.654 2.536 -6.626 -4.627 4.695 -18.745 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 2.00 384 389 388 383 384 390 400 376 383 389 388 386 390 379 370 367 10 377 385 376 370 400 386 179 380 177 396 385 17 92 83 H H H H H H H H H H H H H H H H W H H H H H H C H C H H W C N -0.571 0.00 688 A 5.01 4.60 2.73 2.68 2.51 2.44 2.32 2.28 2.22 2.00 1.97 1.94 1.90 1.82 1.55 1.47 1.44 -1.35 1.34 1.28 1.23 1.21 1.08 1.04 1.04 2 2 1 1 2 2 2 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 S S S D:yz S S S S S S D:z2 D:x2-y2 S D:xy S S D:xy S S S P:z D:z2 S S D:xy 2.536 2.536 -6.626 -4.627 2.536 2.536 2.536 2.536 2.536 -6.626 -4.627 -4.627 2.536 -4.627 -6.626 -6.626 -4.627 2.536 -6.626 -6.626 -9.204 -4.627 2.536 2.536 -4.627 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.80 0.00 0.80 1.00 1.00 0.80 0.00 1.00 1.00 1.33 0.80 0.00 0.00 0.80 384 389 384 10 388 400 376 383 390 389 12 17 386 18 383 388 13 379 390 376 66 17 367 370 15 H H H W H H H H H H W W H W H H W H H H O W H H W -0.550 0.00 689 A 9.61 8.81 7.88 7.30 5.35 5.22 4.71 4.53 4.27 4.06 -3.52 3.12 2.71 -2.53 2.39 2.28 -2.07 2.01 2.00 1.95 1.89 1.87 -1.78 -1.68 1.52 -1.35 -1.32 -1.30 1.28 1.19 1.14 -1.14 -1.09 -1.09 1.07 1.05 -1.05 1.00 2 2 2 2 1 1 2 1 1 2 2 1 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 2 1 2 1 2 2 2 1 2 2 2 S S S S S S S S S S S S S P:x S S S S S S S S S S S S P:x S S S S S P:x S D:x2-y2 S P:x S 2.536 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 4.695 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 4.695 11.654 -6.626 2.536 -6.626 2.536 4.695 2.536 -4.627 2.536 4.695 2.536 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 274 208 283 288 274 283 287 208 288 275 207 287 285 134 292 210 289 273 282 206 275 217 286 276 285 207 128 112 351 351 273 277 96 291 17 354 125 262 H H H H H H H H H H H H H C H H H H H H H H H H H H C C H H H H C H W H C H -0.521 0.00 690 A 9.07 7.24 6.96 6.88 6.28 5.14 5.04 4.46 4.06 -4.01 3.92 3.90 3.47 3.36 -3.20 2.79 2.79 -2.73 2.67 2.57 2.15 -2.09 2.04 1.94 1.93 1.83 1.83 1.79 -1.71 1.68 -1.52 1.38 1.36 1.32 1.24 1.23 1.18 1.18 -1.12 1.03 1 2 2 2 1 1 2 2 2 2 1 1 2 2 2 2 1 2 1 1 1 2 2 1 2 1 2 2 2 2 2 1 2 2 1 2 2 1 2 1 S S S S S S S S S P:z S S S S P:x S P:x P:x S P:y S P:x S P:z S S S S P:y S P:z S S S S S S S P:z S -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 4.695 -6.626 -6.626 2.536 2.536 4.695 2.536 -5.426 4.695 -6.626 -5.426 -6.626 4.695 2.536 -5.426 2.536 -6.626 2.536 2.536 4.695 2.536 4.695 -6.626 2.536 2.536 -6.626 2.536 2.536 -6.626 4.695 -6.626 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 351 354 190 351 354 357 357 189 353 104 353 190 356 345 167 195 107 105 356 104 189 104 274 105 283 345 188 288 107 191 168 283 342 211 274 287 208 288 105 195 H H H H H H H H H C H H H H C H C C H C H C H C H H H H C H C H H H H H H H C H -0.511 0.00 691 A 8.69 7.63 6.52 3.54 3.36 2.70 2.58 2.30 1.95 1.89 1.80 1.72 1.66 1.64 1.58 1.52 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:x2-y2 D:xy P:x D:xz D:x2-y2 D:xy P:z P:z P:x D:yz P:y D:x2-y2 D:x2-y2 P:x P:y D:x2-y2 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -9.204 -9.204 -9.204 -4.627 -9.204 -4.627 -4.627 -9.204 -9.204 -4.627 0.80 0.80 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 0.80 9 8 9 35 4 3 4 52 29 29 10 32 17 4 51 52 9 W W W O W W W O O O W O W W O O W -0.422 0.00 692 A 5.55 4.89 4.86 3.98 -3.44 3.04 2.66 2.53 2.39 2.27 2.24 2.13 1.97 1.95 1.94 1.90 1.79 1.63 1.53 1.51 -1.45 -1.45 1.29 1.25 1.23 1.20 1.20 1.15 1.08 1.07 1.05 1.04 1.02 1.01 2 1 1 2 2 2 1 2 2 2 2 2 2 1 2 1 2 2 2 2 2 2 2 1 1 1 1 2 2 2 1 1 2 2 S S S S P:z S S S S S S S S S S S S S S S P:z P:x S S S S S S S S S S S S 2.536 -6.626 -6.626 2.536 4.695 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 4.695 4.695 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 362 350 362 350 104 347 356 185 352 356 313 229 227 352 228 347 342 339 353 241 168 104 223 353 185 229 313 209 190 303 227 228 226 234 H H H H C H H H H H H H H H H H H H H H C C H H H H H H H H H H H H -0.417 0.00 693 A 5.46 4.89 4.55 4.42 3.49 3.20 2.95 2.92 2.90 2.87 2.80 -2.79 2.62 2.61 2.59 2.36 2.00 -1.97 1.83 1.79 1.60 1.59 1.54 1.53 -1.53 1.51 1.50 1.39 1.38 1.34 1.29 1.29 -1.26 1.24 -1.24 1.20 1.17 1.14 -1.10 1.07 1.06 1.05 1.04 1.02 1.02 1 2 1 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 1 2 2 1 2 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 1 S S S S S S S S S S S P:z S S S S S P:x S S S S S S P:x S S S S S S S P:x S P:z S S S S S S S S S S -6.626 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 4.695 2.536 2.536 2.536 -6.626 2.536 4.695 2.536 -6.626 -6.626 -6.626 -6.626 2.536 4.695 -6.626 2.536 -6.626 -6.626 2.536 2.536 2.536 4.695 -6.626 4.695 2.536 2.536 2.536 11.654 2.536 2.536 2.536 2.536 -6.626 -6.626 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 350 362 362 350 356 356 227 352 185 229 347 104 339 313 228 352 241 104 223 347 229 227 313 226 167 339 342 185 228 234 209 336 168 223 168 219 353 189 151 303 331 240 355 303 301 H H H H H H H H H H H C H H H H H C H H H H H H C H H H H H H H C H C H H H C H H H H H H -0.412 0.00 694 A 4.37 2.74 2.60 2.57 2.31 2.21 2.04 2.00 1.86 1.54 1.49 1.48 1.41 1.41 1.36 1.34 1.26 1.20 1.14 1.11 1.10 1.10 1.06 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D:xz D:z2 D:x2-y2 D:xy D:z2 D:yz D:z2 P:y D:z2 D:xz D:xz D:z2 D:yz P:y D:yz D:z2 D:x2-y2 D:yz P:z D:xz P:y P:z P:z D:x2-y2 D:x2-y2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -4.627 -4.627 -4.627 -9.204 -4.627 -9.204 -9.204 -9.204 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 10 3 7 19 4 4 13 31 7 7 9 16 16 64 10 12 12 12 37 12 39 30 47 5 13 W W W W W W W O W W W W W O W W W W O W O O O W W -0.377 0.00 695 A 3.39 2.34 2.26 1.95 1.92 1.83 1.76 1.71 1.52 1.49 1.39 1.38 1.37 1.30 1.25 1.20 1.19 1.06 1.05 1.03 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 D:xz D:z2 D:z2 D:x2-y2 D:z2 D:xz D:xy D:xy S D:xz D:xz P:x S D:xz S P:x D:xy D:x2-y2 P:z D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 -4.627 -4.627 -9.204 -6.626 -4.627 2.536 -9.204 -4.627 -4.627 -9.204 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.80 1.33 1.00 0.80 0.00 1.33 0.80 0.80 1.33 0.80 10 5 8 5 14 5 9 19 309 9 17 41 309 18 296 26 8 7 40 11 W W W W W W W W H W W O H W H O W W O W -0.368 0.00 696 A 6.46 4.85 4.49 3.80 3.76 3.62 3.62 3.46 3.38 3.38 3.20 2.81 2.63 2.60 2.36 2.25 2.24 2.13 2.09 2.06 1.98 1.93 1.92 1.88 -1.87 1.76 1.75 1.64 1.64 1.63 1.58 -1.57 1.56 -1.53 1.31 1.31 -1.28 1.27 -1.25 -1.24 1.13 1.12 1.11 -1.10 2 2 2 2 1 2 1 2 2 1 1 1 2 2 2 2 2 1 2 1 2 2 1 1 2 2 1 1 2 2 1 2 1 2 1 1 2 2 2 2 2 1 2 2 S S S S S S S S S S S S S S S S S S S S S S S S P:x S S S S S S P:y S S S S P:y S P:y P:y S P:y S P:y 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 -6.626 4.695 2.536 -6.626 -6.626 2.536 2.536 -6.626 4.695 -6.626 11.654 -6.626 -6.626 4.695 2.536 4.695 4.695 2.536 -5.426 2.536 4.695 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 313 227 234 303 313 241 303 228 339 308 234 227 314 223 336 226 229 301 302 339 221 219 302 228 137 301 223 241 308 295 336 137 314 151 219 229 101 316 140 100 312 100 331 103 H H H H H H H H H H H H H H H H H H H H H H H H C H H H H H H C H C H H C H C C H C H C -0.345 0.00 697 A 8.95 6.37 5.35 4.60 4.30 4.28 4.01 3.74 3.67 3.35 3.30 3.28 3.12 2.59 2.36 2.24 2.19 -1.96 -1.76 -1.70 1.66 1.65 1.65 1.61 -1.54 1.53 1.48 -1.45 1.44 1.37 1.37 1.36 1.33 -1.28 1.22 1.20 1.17 1.17 -1.13 1.12 1.11 1.05 -1.04 -1.04 2 1 2 2 2 2 1 1 2 2 2 2 1 2 1 1 1 2 2 2 2 2 2 1 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 1 2 1 2 2 S S S S S S S S S S S S S S S S S P:y P:x P:y S S S S P:y S S P:y S S S S S P:y S S S S P:x S S S P:y P:z 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 4.695 4.695 4.695 2.536 2.536 2.536 -6.626 4.695 -6.626 2.536 4.695 2.536 -6.626 2.536 -6.626 -6.626 4.695 2.536 2.536 -6.626 2.536 4.695 -6.626 2.536 -6.626 4.695 4.695 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 198 198 206 259 267 254 254 262 214 262 266 208 206 249 259 208 267 99 116 117 250 275 282 266 116 249 203 123 285 250 197 214 197 126 247 260 247 255 122 350 274 285 120 117 H H H H H H H H H H H H H H H H H C C C H H H H C H H C H H H H H C H H H H C H H H C C -0.317 0.00 698 A 10.81 9.65 5.44 4.51 4.10 3.92 3.43 3.34 3.13 3.05 -2.62 2.45 2.12 2.11 2.01 1.98 -1.91 1.80 -1.79 1.75 1.74 -1.74 1.67 1.66 -1.51 1.49 1.36 -1.28 1.28 1.24 1.22 1.19 1.19 1.18 1.16 -1.15 -1.13 1.11 -1.10 1.09 2 1 2 1 2 2 2 2 1 2 2 1 1 1 2 2 2 1 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 1 2 1 2 2 2 1 S S S S S S S S S S S S S S S S P:z S P:z S S P:y S S S S S P:x S S S S S S S S P:y S P:z S 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 4.695 -6.626 4.695 -6.626 -6.626 4.695 2.536 2.536 2.536 2.536 2.536 4.695 2.536 2.536 2.536 -6.626 -6.626 -6.626 2.536 -6.626 4.695 2.536 4.695 -6.626 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 309 309 302 302 235 296 220 293 220 314 308 333 235 296 329 320 152 329 137 314 293 137 325 310 315 333 222 150 326 327 338 327 320 326 237 308 138 297 100 338 H H H H H H H H H H H H H H H H C H C H H C H H H H H C H H H H H H H H C H C H -0.289 0.00 699 A 2.95 2.92 2.19 1.89 1.85 1.73 1.68 1.51 1.39 1.30 1.29 1.27 1.19 1.17 1.16 1.08 1.07 1.07 1.05 1.05 1.05 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 D:xy D:yz D:yz D:yz D:xz D:yz D:xz D:xz D:z2 D:yz D:yz D:xy D:xy D:x2-y2 D:z2 S S D:z2 D:yz D:x2-y2 D:yz P:x -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 -6.626 -4.627 -4.627 -4.627 -4.627 -9.204 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 1.00 0.80 0.80 0.80 0.80 1.33 9 5 7 10 18 14 17 12 9 6 4 3 8 18 5 302 309 11 16 15 19 41 W W W W W W W W W W W W W W W H H W W W W O -0.257 0.00 700 A 10.59 8.78 6.47 5.77 4.66 4.56 4.50 4.41 4.33 4.26 3.86 3.85 3.53 -3.28 3.11 -2.99 -2.98 2.92 2.65 2.55 2.27 2.26 2.19 2.06 1.97 1.90 1.87 -1.80 -1.62 1.62 1.43 1.41 1.41 -1.36 -1.32 1.32 -1.32 1.28 -1.24 -1.22 -1.20 -1.17 -1.13 -1.12 1.12 1.04 -1.02 1.01 2 2 1 2 2 2 2 1 1 1 2 2 2 2 2 2 2 1 1 2 2 1 2 1 2 1 1 2 2 1 1 1 1 2 2 1 2 2 2 2 2 2 2 2 1 1 2 1 S S S S S S S S S S S S S P:z S P:z P:y S S S S S S S S S S P:y P:y S S S S S P:y S P:x S S S P:y S P:z P:z P:x P:y S S 2.536 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 4.695 2.536 4.695 4.695 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 4.695 4.695 -6.626 -6.626 -6.626 -6.626 2.536 4.695 -6.626 4.695 2.536 11.654 2.536 4.695 11.654 4.695 4.695 -5.426 -5.426 11.654 -6.626 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.67 0.00 1.00 255 242 255 203 243 264 205 242 261 249 249 261 256 117 197 97 116 203 243 244 254 205 263 264 262 197 256 114 118 199 254 250 262 265 113 244 114 267 118 253 97 124 116 122 93 116 114 263 H H H H H H H H H H H H H C H C C H H H H H H H H H H C C H H H H H C H C H C H C C C C C C C H -0.206 0.00 701 A 7.95 7.75 7.00 5.57 4.60 -4.27 4.22 4.12 3.44 3.30 -3.21 3.17 -3.13 3.08 3.07 2.96 2.94 2.82 2.77 2.57 2.47 2.31 2.29 2.28 -2.13 1.64 -1.62 1.52 1.52 -1.50 -1.39 1.36 1.30 1.30 -1.29 1.28 1.24 1.18 1.17 -1.15 -1.10 1.09 1.07 -1.06 1.06 -1.04 1.03 2 1 2 2 1 2 2 1 2 2 2 1 2 2 1 2 1 2 2 2 1 1 2 1 2 1 2 1 2 2 2 1 2 2 2 2 1 1 1 2 2 2 1 2 1 2 1 S S S S S P:x S S S S P:x S P:x S S S S S S S S S S S P:x S P:x P:y S P:z P:x S S S P:y S S P:x S P:z P:z S P:z S S S S 2.536 -6.626 2.536 2.536 -6.626 4.695 2.536 -6.626 2.536 2.536 4.695 -6.626 4.695 2.536 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 4.695 -6.626 4.695 -5.426 2.536 4.695 4.695 -6.626 2.536 2.536 4.695 2.536 -6.626 -5.426 -6.626 4.695 4.695 2.536 -5.426 11.654 -6.626 2.536 -18.745 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 2.00 376 376 386 367 386 177 390 390 370 389 91 370 180 385 383 380 385 394 397 383 367 388 400 389 176 397 179 92 215 182 90 377 217 216 91 388 380 91 394 174 173 392 91 91 400 381 83 H H H H H C H H H H C H C H H H H H H H H H H H C H C C H C C H H H C H H C H C C H C C H H N -0.198 0.00 702 A 6.32 6.09 6.07 5.50 5.26 4.27 -3.70 3.48 3.45 3.40 2.66 2.47 2.45 2.28 -2.14 2.02 -1.97 1.97 1.93 1.84 1.83 1.81 1.79 1.79 1.71 1.70 1.68 1.49 1.49 -1.48 1.46 1.46 -1.45 1.39 1.32 1.21 -1.18 -1.18 1.16 -1.14 1.13 -1.11 1.08 1.08 -1.05 1.01 1 2 1 2 2 1 2 2 1 1 2 1 2 2 2 1 2 1 1 2 2 2 2 2 2 1 2 2 1 2 2 1 2 1 1 2 2 2 1 2 1 2 2 2 2 1 S S S S S S P:z S S S S S S S P:z S P:z S S S S S S S S S S S S P:x S S P:z S S S P:y P:z S S S P:y S S P:z S -6.626 2.536 -6.626 2.536 2.536 -6.626 4.695 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 4.695 -6.626 4.695 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 4.695 2.536 -6.626 4.695 -6.626 -6.626 2.536 4.695 4.695 -6.626 2.536 -6.626 4.695 2.536 2.536 4.695 -6.626 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 309 302 302 338 309 338 152 220 333 220 339 315 227 320 100 227 137 337 339 315 327 310 337 226 223 327 319 333 331 150 306 332 154 306 320 229 149 138 330 308 301 137 331 332 101 223 H H H H H H C H H H H H H H C H C H H H H H H H H H H H H C H H C H H H C C H H H C H H C H -0.188 0.00 703 A 8.06 7.91 7.53 4.44 -4.14 4.07 4.06 3.98 3.71 3.70 3.24 2.97 2.78 -2.57 -2.53 2.47 2.44 2.38 2.31 2.26 2.17 2.07 1.97 1.73 1.56 1.51 -1.35 1.30 -1.24 -1.24 -1.23 1.20 1.17 1.17 -1.12 1.09 2 2 2 1 2 2 2 1 2 1 2 1 2 2 2 2 1 2 2 1 2 1 1 1 1 1 2 1 2 2 2 1 2 1 1 2 S S S S P:z S S S S S S S S S P:z S S S S S S S S S S S P:z S S P:z P:z S S S P:z S 2.536 2.536 2.536 -6.626 4.695 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 11.654 4.695 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 11.654 4.695 4.695 -6.626 2.536 -6.626 -5.426 2.536 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 217 216 215 216 112 288 290 217 274 215 208 274 278 130 128 273 290 289 213 278 287 287 288 289 208 273 132 213 129 95 94 283 376 376 112 386 H H H H C H H H H H H H H C C H H H H H H H H H H H C H C C C H H H C H -0.143 0.00 704 A 7.82 6.16 5.32 4.86 4.63 4.38 -3.70 3.59 3.42 3.15 3.02 2.95 2.93 2.74 2.74 2.67 2.55 2.38 -2.26 2.25 2.25 -2.18 1.98 1.92 1.85 1.63 -1.53 1.50 1.50 1.45 -1.44 1.42 1.37 1.34 -1.33 1.30 1.29 1.28 -1.26 1.20 1.18 1.18 1.17 -1.08 1.06 -1.05 1.04 1.03 1.03 1.00 1 2 2 2 1 2 2 2 2 1 1 2 1 2 2 2 2 2 2 2 1 2 1 1 2 1 2 2 1 1 2 1 1 2 2 1 2 1 2 2 1 2 1 2 2 2 2 2 1 2 S S S S S S P:y S S S S S S S S S S S P:y S S P:y S S S S S S S S P:y S S S P:x S S S P:x S S S S P:x S P:x S S S S -6.626 2.536 2.536 2.536 -6.626 2.536 4.695 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 2.536 4.695 2.536 -6.626 4.695 -6.626 -6.626 2.536 -6.626 2.536 2.536 -6.626 -6.626 4.695 -6.626 -6.626 2.536 4.695 -6.626 2.536 -6.626 4.695 2.536 -6.626 2.536 -6.626 4.695 2.536 4.695 2.536 2.536 -6.626 2.536 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 288 210 288 292 283 285 112 275 283 292 285 208 210 199 266 267 244 287 129 271 275 128 199 208 198 282 291 207 244 266 130 267 207 189 116 287 249 350 128 363 198 216 271 117 247 131 206 217 249 350 H H H H H H C H H H H H H H H H H H C H H C H H H H H H H H C H H H C H H H C H H H H C H C H H H H -0.127 0.00 705 A 7.76 7.55 7.03 6.95 6.54 6.50 6.01 5.93 5.27 4.62 4.11 -3.20 2.54 2.53 2.40 2.33 2.12 -2.06 2.02 -1.99 -1.94 1.74 1.63 1.60 1.50 1.49 -1.49 1.44 1.41 -1.40 1.37 -1.34 1.33 1.22 1.15 -1.13 -1.01 1.00 1 2 1 1 1 1 2 1 2 2 2 2 1 1 2 2 1 2 1 2 2 1 1 2 2 1 2 1 2 2 1 2 2 1 1 2 2 1 S S P:y S S S S S S S S P:x P:z S S S S P:x S S S S P:y S S S S P:x S P:x P:x P:y S S P:y P:z S S -6.626 2.536 -5.426 -6.626 -6.626 -6.626 2.536 -6.626 2.536 2.536 2.536 4.695 -5.426 -6.626 2.536 2.536 -6.626 4.695 -18.745 16.011 11.654 -13.915 -5.426 2.536 2.536 -6.626 2.536 -5.426 2.536 4.695 -5.426 4.695 2.536 -6.626 -5.426 4.695 11.654 -6.626 1.00 0.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 2.00 0.00 0.00 2.00 0.67 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.67 0.00 0.00 1.00 0.67 0.00 0.00 1.00 339 339 108 326 329 325 325 330 329 330 326 153 111 302 338 302 309 108 87 87 153 153 111 309 223 338 328 110 337 111 111 152 293 219 110 100 109 315 H H C H H H H H H H H C C H H H H C N N C C C H H H H C H C C C H H C C C H -0.022 0.00 706 A 9.25 8.89 7.45 5.63 -3.43 2.84 2.82 2.76 2.68 2.27 1.82 -1.82 1.80 1.78 1.72 -1.65 -1.57 1.54 1.54 1.48 1.46 -1.44 1.44 1.35 1.34 1.25 1.24 1.22 1.19 -1.15 1.13 1.07 1.05 1.05 -1.04 1.04 1.02 1.02 1.00 1.00 2 2 1 1 2 2 2 1 2 2 2 2 2 1 2 2 2 1 2 1 2 2 2 1 2 1 1 1 2 2 2 2 1 2 2 2 1 1 2 2 S S S S P:y S S S S S S P:y S S S P:y P:y S S S S S S S S S S S S S S S P:x S S S S S S S 2.536 2.536 -6.626 -6.626 4.695 2.536 2.536 -6.626 2.536 2.536 2.536 4.695 2.536 -6.626 2.536 4.695 4.695 -6.626 2.536 -6.626 2.536 11.654 2.536 -18.745 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 -5.426 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 0.00 188 363 363 188 168 195 199 199 189 355 244 169 348 189 185 104 167 195 267 348 186 169 266 86 206 357 254 351 350 360 209 354 99 196 344 191 244 350 242 342 H H H H C H H H H H H C H H H C C H H H H C H N H H H H H H H H C H H H H H H H -0.009 0.00 707 A 9.80 9.35 8.63 7.43 6.34 6.25 5.96 5.57 5.29 4.64 4.53 4.04 3.64 -3.40 3.24 -3.02 2.98 2.73 2.55 2.25 -2.11 2.02 -1.86 1.80 1.68 1.56 -1.51 1.37 1.37 1.37 1.31 -1.29 -1.22 -1.18 1.16 1.10 -1.01 2 2 2 2 1 2 2 2 1 2 1 1 1 2 1 2 2 1 1 2 2 1 2 1 2 2 2 2 2 2 1 2 2 2 2 1 2 S S S S S S S S S S S S S S S P:y S S S S P:y S P:z S S S S S S S S S S S S S S 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 11.654 -6.626 4.695 2.536 -6.626 -6.626 2.536 4.695 -6.626 4.695 -6.626 2.536 2.536 11.654 2.536 2.536 2.536 -6.626 11.654 2.536 2.536 2.536 -6.626 11.654 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 388 396 395 400 388 398 390 382 396 397 395 398 382 178 400 91 386 390 397 380 176 386 177 380 377 384 181 369 372 391 377 177 383 379 392 369 180 H H H H H H H H H H H H H C H C H H H H C H C H H H C H H H H C H H H H C 0.028 0.00 708 A 4.32 4.18 4.07 3.94 3.93 3.74 3.59 2.81 2.77 2.42 2.22 1.97 -1.79 1.79 1.79 1.76 1.63 -1.61 1.60 -1.59 1.59 1.53 1.51 1.50 1.50 1.45 1.42 1.41 1.39 1.30 -1.29 -1.28 1.26 -1.25 1.23 1.20 -1.20 1.17 1.16 1.10 1.07 1.06 1.03 -1.02 2 1 1 2 1 1 2 1 2 1 2 1 2 2 2 2 2 2 1 2 2 1 1 1 2 2 1 2 2 1 2 2 2 2 2 1 2 2 1 2 2 1 2 2 S S S S S S S S S S S P:x P:y S S S S P:y P:z S S S S P:y S S S S S S P:y P:y S P:y S S P:y S S S S S S P:x 2.536 -6.626 -6.626 2.536 -6.626 -6.626 2.536 -6.626 2.536 -6.626 2.536 -5.426 4.695 2.536 2.536 2.536 2.536 4.695 -5.426 2.536 2.536 -6.626 -6.626 -5.426 2.536 2.536 -6.626 2.536 2.536 -6.626 4.695 4.695 2.536 4.695 2.536 -6.626 4.695 2.536 -6.626 2.536 2.536 -18.745 2.536 4.695 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 2.00 0.00 0.00 363 288 199 188 254 363 199 283 254 188 288 99 168 267 242 244 205 117 99 252 283 242 292 98 210 260 357 266 292 260 169 112 204 167 348 348 126 195 205 345 285 84 259 128 H H H H H H H H H H H C C H H H H C C H H H H C H H H H H H C C H C H H C H H H H N H C 0.071 0.00 709 A 5.57 4.16 3.91 3.73 3.61 3.40 3.00 2.83 2.78 2.49 2.45 2.42 2.38 2.33 2.18 2.11 -2.10 2.04 1.87 -1.83 1.82 1.77 1.75 1.70 1.66 1.51 -1.51 1.37 1.36 -1.31 1.27 1.27 1.26 1.20 1.19 1.10 1.09 -1.04 1.03 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 2 1 2 1 2 2 2 1 1 2 2 2 2 2 2 1 2 1 2 2 2 2 S S S S S S S P:y S S S S P:x P:z S S P:y S S S S S S S S P:y P:y S S P:y S S S S S S S P:y S 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 -5.426 -6.626 -18.745 2.536 -6.626 -5.426 -5.426 2.536 -6.626 4.695 2.536 -6.626 16.011 -6.626 2.536 2.536 2.536 -6.626 -5.426 4.695 2.536 2.536 4.695 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 4.695 2.536 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 2.00 0.00 1.00 0.67 0.67 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 229 229 293 222 331 223 219 104 222 86 320 293 107 105 331 336 150 240 320 86 223 363 357 219 363 109 151 345 190 159 235 338 357 228 324 327 218 152 233 H H H H H H H C H N H H C C H H C H H N H H H H H C C H H C H H H H H H H C H 0.075 0.00 710 A 6.17 5.66 5.49 4.93 -4.08 4.03 3.75 3.02 2.97 2.81 2.55 2.54 2.47 1.92 1.89 1.76 1.76 1.72 1.67 1.54 1.33 1.28 1.26 1.25 1.22 1.21 -1.16 1.13 1.10 1.08 1.08 1.08 1.08 1.07 1.06 1.06 -1.05 1.02 1 1 1 1 2 2 2 1 2 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 2 2 2 1 2 1 2 2 1 2 1 2 1 P:y S P:z P:x S S S S S S S S S S S S S S S S S S S P:x S S P:z S P:x S S S P:y S S P:x S S -5.426 -18.745 -5.426 -5.426 16.011 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -13.915 -5.426 2.536 2.536 4.695 2.536 -5.426 2.536 -6.626 2.536 4.695 -6.626 2.536 -5.426 2.536 -6.626 0.67 2.00 0.67 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 2.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 104 86 105 107 86 190 357 363 363 345 229 357 190 223 229 293 331 222 345 219 348 222 168 105 342 185 167 320 106 240 293 347 104 223 331 171 349 354 C N C C N H H H H H H H H H H H H H H H H H C C H H C H C H H H C H H C H H 0.119 0.00 711 A 13.78 13.20 -8.45 2.87 -2.86 2.78 2.74 2.68 2.43 2.36 2.36 2.20 2.06 2.06 2.04 1.99 1.96 1.92 1.90 1.85 -1.78 1.77 1.70 1.58 1.57 1.40 1.37 1.36 1.36 1.35 -1.27 1.26 1.26 -1.25 1.24 1.22 1.15 1.14 1.14 1.09 1.08 1.05 1.05 -1.02 1 2 2 1 2 1 1 1 2 1 1 1 2 2 2 1 1 2 1 1 2 2 2 1 1 2 2 2 1 1 2 2 2 2 2 1 2 1 2 1 2 2 2 2 S S P:y P:z P:z P:y S S S S S S S S S S P:x S P:z S S S S S S S S P:y P:x S P:x S S P:y S S S P:y S S S S S S -6.626 2.536 4.695 -5.426 4.695 -5.426 -6.626 -6.626 2.536 -6.626 -6.626 -18.745 2.536 2.536 2.536 -6.626 -5.426 2.536 -5.426 -6.626 16.011 2.536 2.536 -6.626 -6.626 2.536 2.536 4.695 -5.426 -6.626 4.695 2.536 2.536 4.695 2.536 -6.626 2.536 -5.426 2.536 -6.626 2.536 2.536 2.536 2.536 1.00 0.00 0.00 0.67 0.00 0.67 1.00 1.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 1.00 0.67 0.00 0.67 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 314 314 138 100 100 100 302 303 296 312 306 85 235 239 240 305 103 233 102 301 85 200 303 235 296 306 232 100 102 313 140 301 305 139 316 233 218 138 312 239 332 295 336 315 H H C C C C H H H H H N H H H H C H C H N H H H H H H C C H C H H C H H H C H H H H H H 0.166 0.00 712 A 5.08 3.76 2.51 2.41 2.34 2.16 2.10 2.06 2.04 1.91 1.78 1.77 1.70 1.69 1.64 1.58 1.54 -1.50 1.43 1.43 1.29 1.29 1.28 1.25 1.23 1.21 -1.19 1.17 1.16 1.13 1.11 1.10 1.09 1.05 1.04 1.04 1.02 1.00 2 1 1 1 1 2 2 2 2 1 1 2 1 2 2 2 1 2 2 1 2 2 2 1 1 2 2 2 2 1 1 2 2 2 2 2 1 2 S S S S S S S S S S S S S S S S S P:z S S S S S S S S P:z S S S S S S S S S P:x S 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 2.536 -6.626 4.695 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 4.695 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 -5.426 2.536 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 273 273 274 289 249 244 201 243 208 282 208 274 243 263 270 259 259 134 267 262 200 264 272 201 377 215 97 268 391 268 215 366 210 371 203 285 112 249 H H H H H H H H H H H H H H H H H C H H H H H H H H C H H H H H H H H H C H 0.195 0.00 713 A 3.81 2.69 2.64 2.49 2.34 1.90 1.84 1.74 1.74 1.68 1.61 1.51 1.50 1.50 -1.48 1.47 1.43 1.41 1.40 1.39 1.32 1.26 1.20 1.17 1.16 1.13 1.13 1.10 1.04 1.03 1.02 1.02 2 1 2 2 2 1 2 2 2 1 1 2 2 1 2 1 2 1 1 2 2 1 1 2 2 1 2 1 2 1 2 1 S S S S S S S S S S S S S S P:x S S S S S S S S S S S S S S S S S 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 200 336 201 226 228 220 336 220 239 200 339 244 339 262 149 327 273 201 228 218 371 226 377 243 188 273 267 371 327 332 382 243 H H H H H H H H H H H H H H C H H H H H H H H H H H H H H H H H 0.208 0.00 714 A 3.05 2.85 2.53 2.26 2.22 2.12 1.90 1.87 1.59 1.56 1.54 1.50 1.49 1.45 -1.45 1.43 1.43 1.41 1.41 1.38 1.32 1.30 -1.30 1.30 1.27 1.26 1.24 1.22 -1.20 1.19 1.18 1.18 1.12 1.09 1.09 1.05 1.02 2 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 2 1 1 1 2 2 1 2 2 2 2 2 1 1 2 2 2 1 1 1 S P:y S S S S S S S P:z S S S S S P:z S S S S S S P:y S S S S S P:x S S S S S S S S 2.536 -5.426 2.536 -6.626 -18.745 -6.626 -6.626 -6.626 -6.626 -5.426 2.536 2.536 -6.626 2.536 16.011 -5.426 -6.626 2.536 -6.626 -6.626 -6.626 2.536 4.695 -6.626 2.536 2.536 2.536 2.536 4.695 -13.915 -6.626 2.536 2.536 2.536 -6.626 -6.626 -6.626 0.00 0.67 0.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 233 100 273 282 85 233 301 273 289 101 215 218 303 315 85 100 336 339 219 315 339 303 138 215 200 272 226 219 138 100 297 336 270 267 262 208 308 H C H H N H H H H C H H H H N C H H H H H H C H H H H H C C H H H H H H H 0.223 0.00 715 A 3.82 3.28 3.24 3.09 2.88 2.80 2.79 2.69 2.65 2.60 2.46 2.45 2.44 2.43 2.35 1.90 -1.81 -1.79 1.74 1.61 1.50 1.48 1.46 1.46 1.42 -1.40 1.28 1.24 1.17 -1.17 1.06 1.03 1.02 1.01 1.00 1 2 2 2 2 1 2 1 1 1 1 2 2 2 2 1 2 2 1 1 1 1 1 2 2 2 1 1 2 2 2 1 1 2 2 S S S S S S S S S S S S S S S S P:y S S S S P:y S S S P:y P:z S S P:y S S S S S -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 -6.626 4.695 2.536 -6.626 -6.626 -6.626 -5.426 -6.626 2.536 2.536 4.695 -5.426 -6.626 2.536 4.695 2.536 -6.626 -6.626 2.536 2.536 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 377 273 371 382 395 371 391 372 389 273 382 377 389 398 372 289 176 373 398 391 395 90 282 367 233 91 89 336 390 177 270 388 274 215 208 H H H H H H H H H H H H H H H H C H H H H C H H H C C H H C H H H H H 0.240 0.00 716 A 5.80 5.44 5.31 5.21 4.43 3.88 3.58 3.51 3.51 3.32 -3.19 3.08 2.94 -2.64 2.46 2.37 2.35 2.35 2.00 1.83 1.83 1.81 -1.68 1.58 1.52 -1.49 1.47 -1.34 1.31 1.25 -1.20 1.16 1.15 -1.14 1.13 1.13 1.03 2 2 2 2 1 2 1 1 1 1 2 2 1 2 1 2 2 1 2 2 1 2 2 1 1 2 1 2 2 1 2 2 2 2 2 1 2 S S S S S S S S S S P:z S S P:x S S S S S S S S P:x S S S S P:z S P:x P:z S S P:x S S S 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 4.695 2.536 -6.626 4.695 -6.626 2.536 2.536 -6.626 2.536 2.536 -6.626 2.536 4.695 -6.626 -6.626 11.654 -6.626 4.695 2.536 -5.426 4.695 2.536 2.536 4.695 2.536 -6.626 2.536 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 188 195 194 190 350 196 354 352 188 190 107 354 195 105 194 191 185 196 352 350 355 209 168 185 353 166 191 169 189 107 168 345 353 162 347 209 271 H H H H H H H H H H C H H C H H H H H H H H C H H C H C H C C H H C H H H 0.260 0.00 717 A 4.98 4.58 3.80 3.59 3.40 3.12 2.97 2.87 2.48 2.43 2.23 2.22 1.96 1.83 1.82 1.70 1.63 1.59 1.58 -1.56 1.50 1.40 -1.39 1.36 1.33 1.33 -1.33 -1.33 1.25 1.21 1.20 1.15 -1.11 1.09 1.08 -1.08 -1.05 1.03 2 2 2 1 2 1 1 1 1 2 2 2 1 2 2 1 2 1 1 2 1 2 2 2 2 1 2 2 1 1 1 1 2 1 2 2 2 2 S S S S S S S S S S S S S S S S S S P:z P:z S S P:x S S S P:x P:z S S S S P:x P:y S P:y P:z S 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 -5.426 4.695 -6.626 2.536 4.695 2.536 2.536 -6.626 4.695 4.695 -6.626 -6.626 -6.626 -6.626 4.695 -5.426 2.536 4.695 4.695 2.536 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 266 205 197 266 200 197 250 205 259 239 264 243 247 312 247 200 263 249 97 97 243 268 120 198 250 198 97 124 308 239 263 268 122 98 233 97 122 202 H H H H H H H H H H H H H H H H H H C C H H C H H H C C H H H H C C H C C H 0.280 0.00 718 A 4.08 4.02 3.98 3.43 -2.96 2.91 2.66 2.58 2.28 2.27 2.27 2.26 2.20 2.15 2.13 1.99 1.99 1.95 1.88 1.85 1.80 1.71 1.69 1.64 1.60 1.57 -1.52 1.44 1.43 1.40 -1.37 -1.35 1.32 1.28 1.28 1.28 1.15 1.12 1.08 1.07 -1.06 1.05 1.04 -1.01 1 1 2 2 2 1 2 2 2 1 2 2 1 2 1 2 2 1 1 2 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 2 2 1 2 1 2 2 S S S S P:z P:y S S S S S S S S S S S S S S P:y S S S S P:y P:z S S S P:z S P:y P:x S S S S S S P:z S S S -6.626 -6.626 2.536 2.536 4.695 -5.426 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -18.745 -6.626 2.536 -5.426 -6.626 -6.626 -6.626 2.536 -5.426 4.695 2.536 -6.626 -6.626 4.695 16.011 -5.426 -5.426 -6.626 -6.626 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 2.536 1.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 2.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.67 0.67 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 338 327 338 319 153 108 240 228 296 228 309 327 221 237 310 233 310 87 308 321 109 319 321 296 221 100 138 220 240 315 137 87 153 110 237 220 233 232 317 232 108 309 315 322 H H H H C C H H H H H H H H H H H N H H C H H H H C C H H H C N C C H H H H H H C H H H 0.305 0.00 719 A 7.76 5.27 5.09 3.90 3.07 2.42 2.35 2.13 -1.91 1.85 1.82 1.81 -1.76 1.63 1.62 1.48 1.45 1.43 1.39 1.37 1.33 1.30 1.29 1.28 1.28 1.27 1.22 1.18 1.17 -1.15 -1.14 1.14 1.02 2 2 1 2 1 1 1 2 2 1 2 1 2 1 2 1 2 2 2 2 1 1 2 1 2 2 1 2 2 2 2 1 1 S S S S S S S S P:y P:y S S P:y S S S S S S S S S S S S S S S S S S S P:x 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 4.695 -5.426 2.536 -18.745 4.695 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 2.536 11.654 16.011 -6.626 -5.426 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 2.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 233 235 233 204 235 204 308 214 139 109 267 87 137 198 316 316 238 205 198 287 303 267 266 313 303 242 300 313 203 139 87 260 110 H H H H H H H H C C H N C H H H H H H H H H H H H H H H H C N H C 0.329 0.00 720 A 7.48 7.28 6.46 6.21 6.04 5.90 5.44 -4.65 -4.27 3.99 3.78 3.69 3.48 -3.34 3.28 3.26 3.20 3.18 2.74 2.72 2.70 2.68 2.66 2.39 -2.27 2.01 -1.92 -1.83 1.78 1.71 1.52 1.48 -1.41 -1.37 1.33 1.31 1.30 -1.27 1.22 1.22 1.21 -1.18 -1.15 -1.09 1.09 1.09 1.08 -1.06 1.03 1 2 2 1 2 1 2 2 2 1 2 2 2 2 1 1 1 1 1 2 1 2 1 1 2 1 2 2 1 2 2 2 2 2 1 1 2 2 2 2 1 2 2 2 2 1 1 2 2 S S S S S S S P:x P:z S S S S P:x S P:z S S S S P:y S P:y P:x S S P:z P:x S S S P:x P:x P:z S S S S S S P:z S P:y P:x P:z S P:z S S -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 4.695 4.695 -6.626 2.536 2.536 2.536 4.695 -6.626 -5.426 -6.626 -18.745 -6.626 2.536 -5.426 2.536 -5.426 -5.426 16.011 -6.626 4.695 4.695 -6.626 2.536 2.536 4.695 4.695 4.695 -6.626 -6.626 2.536 11.654 2.536 2.536 -5.426 2.536 4.695 4.695 4.695 -6.626 -5.426 11.654 2.536 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.67 1.00 2.00 1.00 0.00 0.67 0.00 0.67 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 1.00 0.67 0.00 0.00 397 397 380 380 383 384 384 176 179 383 398 382 391 178 371 91 391 83 382 394 90 371 92 91 83 372 173 173 398 399 396 91 179 181 399 390 388 178 390 372 92 381 179 89 92 394 173 176 392 H H H H H H H C C H H H H C H C H N H H C H C C N H C C H H H C C C H H H C H H C H C C C H C C H 0.345 0.00 721 A 2.36 2.09 1.62 1.59 1.55 1.40 1.39 1.35 1.19 1.19 1.13 1.12 1.10 1.08 1.05 1.02 2 2 2 2 2 1 2 1 1 1 2 1 1 1 2 1 S S S S S S S D:yz S S S S D:yz S S D:yz 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -4.627 -6.626 -6.626 2.536 -6.626 -4.627 -6.626 2.536 -4.627 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 1.00 1.00 0.00 1.00 0.80 1.00 0.00 0.80 188 271 200 235 233 188 204 18 271 235 185 351 9 355 193 20 H H H H H H H W H H H H W H H W 0.366 0.00 722 A 5.20 4.92 4.55 2.98 2.74 2.59 2.50 2.46 2.42 1.97 1.88 1.82 1.79 1.74 1.73 1.67 1.64 1.63 1.53 -1.52 1.43 1.43 -1.41 -1.37 1.34 -1.26 1.25 1.25 -1.23 1.21 1.19 1.18 1.16 -1.15 1.14 1.14 1.13 1.03 1 2 2 1 1 2 2 2 2 2 1 2 1 1 2 1 2 1 1 2 1 1 2 2 2 2 1 1 2 1 1 2 2 2 1 1 2 2 S S S S S S S S S S P:y S S S S S S S S P:y S S P:z P:x S P:x S S P:z S S S S S S S S S -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 2.536 -5.426 2.536 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 4.695 -6.626 -6.626 4.695 4.695 2.536 4.695 -6.626 -6.626 4.695 -6.626 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 355 355 186 186 353 233 188 195 189 287 104 235 197 189 191 195 204 233 188 123 345 254 107 165 345 164 287 250 105 357 235 196 353 360 204 191 346 200 H H H H H H H H H H C H H H H H H H H C H H C C H C H H C H H H H H H H H H 0.387 0.00 723 A 5.37 4.58 4.49 4.48 3.81 3.57 3.40 3.24 3.06 2.22 2.12 -2.03 1.95 -1.93 1.90 1.82 -1.75 1.73 1.72 1.54 -1.51 1.38 1.35 1.31 1.27 1.22 -1.14 1.13 -1.07 1.07 1.04 1.03 1.02 2 2 1 2 1 2 1 1 2 2 1 2 1 2 1 2 2 2 1 1 2 1 2 2 2 1 2 1 2 2 2 1 1 S S S S S S S S S S S P:z S P:x S S P:x S S P:x S S S S S P:x P:z S P:y P:x S S S 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 -6.626 4.695 -6.626 4.695 -6.626 2.536 4.695 2.536 -6.626 -5.426 2.536 -6.626 2.536 2.536 2.536 -7.230 4.695 -6.626 4.695 4.695 2.536 -6.626 -6.626 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 186 355 353 195 355 191 186 195 193 196 191 105 362 164 193 189 165 353 189 107 360 352 270 204 362 86 107 197 123 107 346 196 254 H H H H H H H H H H H C H C H H C H H C H H H H H N C H C C H H H 0.416 0.00 724 A 5.54 5.04 3.46 2.89 2.86 2.77 2.43 2.22 2.06 1.98 -1.68 1.63 1.63 1.61 1.61 1.57 1.49 -1.49 -1.39 1.36 1.32 -1.24 1.19 1.14 1.12 -1.12 1.08 1.08 1.03 2 2 1 1 2 2 2 1 2 2 2 1 2 1 1 1 1 2 2 1 2 2 1 1 2 2 2 2 1 S S S S S S S S S S S S S S S S S P:y P:y S S P:z P:x S S S S S S 2.536 2.536 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 4.695 4.695 -6.626 2.536 4.695 -5.426 -6.626 2.536 2.536 2.536 2.536 -6.626 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 271 188 188 271 185 193 209 356 270 399 269 209 398 382 193 399 185 169 136 282 382 168 107 351 400 364 367 284 270 H H H H H H H H H H H H H H H H H C C H H C C H H H H H H 0.424 0.00 725 A 6.09 5.51 4.68 4.15 3.58 3.49 3.26 3.22 3.20 3.06 2.94 2.91 2.25 2.12 2.07 -2.01 1.98 1.98 1.61 1.58 1.51 -1.50 -1.48 -1.43 1.43 -1.38 1.36 1.27 -1.27 1.17 -1.05 1.04 1.04 1.03 -1.03 1.03 1.02 1.02 2 2 1 2 1 1 2 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 2 2 2 2 1 1 2 2 2 2 1 2 2 2 1 1 S S S S S S S S S S S S S S S S S S S S S P:x P:y P:y S P:x S S P:x S P:x S S S S S S S 2.536 2.536 -6.626 2.536 -6.626 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 2.536 -6.626 -6.626 11.654 2.536 2.536 -6.626 -6.626 -6.626 4.695 4.695 4.695 2.536 4.695 -6.626 -6.626 4.695 2.536 4.695 2.536 -6.626 2.536 11.654 2.536 -13.915 -6.626 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 2.00 1.00 367 399 399 398 388 367 366 385 388 400 376 385 380 400 380 181 387 365 382 398 366 91 179 175 376 179 387 365 177 392 181 237 397 397 184 394 181 306 H H H H H H H H H H H H H H H C H H H H H C C C H C H H C H C H H H C H C H 0.427 0.00 726 A 3.35 3.18 2.92 2.47 2.36 2.31 2.31 2.29 2.22 2.15 2.01 1.95 1.91 1.84 1.77 1.75 1.69 1.67 1.67 1.67 1.57 1.50 1.49 -1.46 1.39 -1.31 1.27 1.22 -1.20 1.18 1.16 1.12 1.09 1.07 1.05 1.03 1.01 2 2 1 2 2 2 1 1 2 2 1 1 2 1 2 2 2 2 1 1 1 1 2 2 1 2 2 2 2 1 2 2 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S S S S S P:z S P:z S S S S S S S S S S S 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 2.536 4.695 -6.626 4.695 2.536 2.536 11.654 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 237 223 306 221 241 310 221 310 309 306 338 237 319 303 303 321 295 338 321 241 223 309 235 138 327 153 367 399 154 295 222 188 300 240 319 399 222 H H H H H H H H H H H H H H H H H H H H H H H C H C H H C H H H H H H H H 0.477 0.00 727 A 3.60 3.37 3.19 3.08 2.51 2.46 2.43 2.37 2.28 2.06 1.89 1.82 1.76 1.75 1.68 1.62 1.58 -1.47 1.46 1.42 1.40 1.31 1.26 1.22 1.22 1.17 1.12 -1.09 1.05 -1.02 -1.02 2 2 2 2 1 2 1 1 1 2 2 1 1 2 2 1 2 2 1 2 1 1 2 1 1 1 1 2 2 2 2 S S S S S S S S S S S S S S S S S P:x S S S S S S S S S P:z S P:y S 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 4.695 -6.626 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -18.745 -6.626 4.695 2.536 4.695 2.536 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 210 203 211 287 287 290 210 203 207 217 205 217 290 239 207 211 267 129 267 312 348 283 191 312 352 84 208 129 348 135 291 H H H H H H H H H H H H H H H H H C H H H H H H H N H C H C H 0.512 0.00 728 A 3.64 3.51 2.99 2.71 2.61 2.34 2.22 2.20 2.09 -2.02 1.96 1.95 -1.93 1.83 1.74 1.54 1.53 -1.51 -1.45 -1.35 1.33 -1.31 -1.28 1.26 1.20 1.14 1.12 1 2 1 2 1 1 1 2 2 2 2 1 2 1 2 1 1 2 2 2 2 2 2 1 1 1 1 S S S S S S P:x S S P:x S P:z P:z S S S S S P:z P:y S P:x P:x S S P:y D:xz -6.626 2.536 -6.626 2.536 -18.745 -6.626 -5.426 2.536 2.536 4.695 2.536 -5.426 4.695 -6.626 2.536 -6.626 -6.626 16.011 4.695 4.695 2.536 4.695 4.695 -6.626 -6.626 -5.426 -4.627 1.00 0.00 1.00 0.00 2.00 1.00 0.67 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 0.80 330 329 329 221 87 221 110 330 219 111 218 111 154 228 228 323 222 87 151 155 227 150 154 218 337 109 14 H H H H N H C H H C H C C H H H H N C C H C C H H C W 0.530 0.00 729 A 2.04 1.95 1.88 1.67 1.64 1.58 1.51 1.38 1.33 1.31 1.23 -1.21 1.19 1.17 1.14 2 1 1 1 2 2 1 1 1 1 2 2 2 1 1 S S D:z2 D:x2-y2 S S D:z2 D:x2-y2 S S S P:x S S S 2.536 -6.626 -4.627 -4.627 2.536 2.536 -4.627 -4.627 -6.626 -6.626 2.536 4.695 2.536 -18.745 -6.626 0.00 1.00 0.80 0.80 0.00 0.00 0.80 0.80 1.00 1.00 0.00 0.00 0.00 2.00 1.00 219 330 10 16 240 329 5 14 219 329 218 150 330 87 337 H H W W H H W W H H H C H N H 0.549 0.00 730 A 6.24 5.26 2.90 2.23 2.13 1.74 1.71 1.67 1.57 1.41 1.39 1.29 1.19 1.18 1.13 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 D:xz D:xy D:x2-y2 D:yz D:yz D:yz D:yz D:yz D:yz D:yz D:xz D:z2 D:z2 D:z2 D:xy D:yz S -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 19 10 16 3 13 7 15 12 8 17 5 4 16 7 14 5 239 W W W W W W W W W W W W W W W W H 0.562 0.00 731 A 4.27 2.66 2.16 1.76 1.73 1.42 1.32 1.31 1.22 1.14 1.07 1.05 1.02 2 1 2 1 2 1 1 1 2 1 2 1 1 S S S D:x2-y2 S S S D:xy S S S S D:x2-y2 2.536 -6.626 2.536 -4.627 2.536 -6.626 -6.626 -4.627 2.536 -6.626 2.536 -6.626 -4.627 0.00 1.00 0.00 0.80 0.00 1.00 1.00 0.80 0.00 1.00 0.00 1.00 0.80 216 216 217 11 228 217 333 6 240 289 266 228 4 H H H W H H H W H H H H W 0.572 0.00 732 A 5.09 4.42 4.16 3.70 3.18 -2.38 -2.34 2.24 2.06 2.02 1.72 1.72 1.67 -1.65 1.57 1.56 1.44 1.33 1.33 1.29 1.20 1.12 -1.12 1.10 1.08 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 S S S S S P:z P:z D:xy D:yz S D:xy D:yz S P:z D:xz S S D:x2-y2 D:xy P:z S S P:x S D:x2-y2 2.536 -6.626 2.536 -6.626 -6.626 4.695 4.695 -4.627 -4.627 -6.626 -4.627 -4.627 -6.626 4.695 -4.627 -6.626 2.536 -4.627 -4.627 -5.426 -14.129 -6.626 4.695 2.536 -4.627 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.80 0.80 1.00 0.80 0.80 1.00 0.00 0.80 1.00 0.00 0.80 0.80 0.67 2.00 1.00 0.00 0.00 0.80 228 219 219 333 228 152 150 17 18 325 15 20 332 151 15 223 223 18 12 152 2 331 150 203 11 H H H H H C C W W H W W H C W H H W W C P H C H W 0.598 0.00 733 A 2.58 2.24 2.17 2.06 1.97 1.86 1.81 1.79 1.78 1.62 -1.58 1.53 1.46 1.40 1.27 1.24 1.22 1.21 1.20 1.18 1.12 1.05 1.05 1.04 1.02 1 2 2 2 2 2 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 P:y S S S S S S S S D:yz P:y S S D:xz D:xy S S D:yz S S S S S D:x2-y2 S -5.426 2.536 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -4.627 4.695 2.536 2.536 -4.627 -4.627 -6.626 -6.626 -4.627 -6.626 -6.626 -6.626 -18.745 2.536 -4.627 2.536 0.67 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 0.00 0.80 0.80 1.00 1.00 0.80 1.00 1.00 1.00 2.00 0.00 0.80 0.00 98 205 256 199 262 204 199 264 247 9 123 239 203 8 6 264 204 11 256 205 197 84 247 4 216 C H H H H H H H H W C H H W W H H W H H H N H W H 0.613 0.00 734 A 2.89 2.33 2.07 1.87 1.71 1.55 1.46 1.34 1.33 1.30 -1.29 1.28 1.27 1.25 1.23 1.23 1.15 1.14 1.13 1.11 1.10 1.05 2 1 1 2 1 1 1 1 1 2 2 1 1 2 2 2 1 2 1 1 1 2 S S S S S S S S S S P:x S S S S S S S S S S S 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 4.695 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 191 348 191 217 207 333 277 195 217 195 106 278 219 228 348 211 273 219 325 354 282 207 H H H H H H H H H H C H H H H H H H H H H H 0.638 0.00 735 A 13.29 8.03 7.96 7.44 7.29 4.13 3.68 3.37 3.31 3.11 3.06 3.05 2.65 2.59 -2.30 2.26 -2.23 2.22 1.97 -1.84 1.83 1.80 1.76 -1.67 -1.57 1.57 -1.57 -1.53 -1.49 1.47 -1.43 -1.35 -1.32 1.27 1.19 1.15 1.06 1.02 2 2 2 1 1 1 1 2 2 1 2 2 2 2 2 2 2 1 1 2 1 2 1 2 2 1 2 2 2 1 2 2 2 2 2 1 2 2 S S S S S S S S S S S S S S S S P:x S S P:y S S S P:x P:y S P:z P:y S S P:y P:y S S S S P:x S 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 2.536 2.536 2.536 11.654 2.536 4.695 -6.626 -6.626 4.695 -6.626 2.536 -6.626 4.695 4.695 -6.626 4.695 4.695 2.536 -6.626 4.695 4.695 11.654 2.536 2.536 -6.626 4.695 2.536 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 392 394 390 392 390 394 370 365 370 384 386 371 384 396 175 367 180 396 377 179 386 389 365 177 174 389 182 183 381 371 173 175 180 398 387 367 176 399 H H H H H H H H H H H H H H C H C H H C H H H C C H C C H H C C C H H H C H 0.643 0.00 736 A 3.79 2.45 1.70 1.64 1.51 1.45 1.43 1.42 1.07 1.04 1.01 1.00 2 1 1 1 1 2 1 1 1 1 2 2 S S S S S S D:xy S D:xy S S S 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -4.627 -6.626 -4.627 -6.626 2.536 2.536 0.00 1.00 1.00 1.00 1.00 0.00 0.80 1.00 0.80 1.00 0.00 0.00 216 216 333 289 287 392 17 325 15 348 237 390 H H H H H H W H W H H H 0.685 0.00 737 A 4.75 4.13 3.09 3.03 2.91 -2.00 1.72 1.58 -1.57 1.43 1.42 1.33 1.23 1.20 1.18 1.17 1.14 1.01 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 S S S S S P:x S S P:x S D:xz D:xy S S D:x2-y2 D:x2-y2 D:xz D:xz 2.536 2.536 -6.626 -6.626 -6.626 4.695 -6.626 2.536 4.695 2.536 -4.627 -4.627 -6.626 -14.129 -4.627 -4.627 -4.627 -4.627 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.80 0.80 1.00 2.00 0.80 0.80 0.80 0.80 217 216 289 216 217 130 278 278 129 273 14 6 207 2 9 4 16 8 H H H H H C H H C H W W H P W W W W 0.722 0.00 738 A -6.10 5.63 5.34 5.14 5.01 4.89 4.56 3.75 -3.43 3.16 3.13 3.05 2.93 -2.43 1.92 1.88 1.85 1.68 1.64 -1.58 1.55 1.44 1.39 1.32 -1.26 1.23 1.15 1.14 1.11 1.07 1.07 1.03 -1.02 1.02 2 2 1 2 2 1 2 1 2 2 1 1 1 2 2 1 1 1 1 2 1 2 1 2 2 2 1 2 1 1 3 2 2 1 P:z S S S S S S S P:z S S S S P:z S S S P:y S P:y S S S S P:z S S S P:z S S S P:z S 4.695 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 4.695 2.536 -6.626 -6.626 -6.626 4.695 2.536 -6.626 -6.626 -5.426 -6.626 4.695 -6.626 2.536 -6.626 2.536 4.695 2.536 -6.626 2.536 -5.426 -6.626 1.301 2.536 4.695 -18.745 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 2.00 180 388 391 396 391 388 366 396 178 369 390 366 369 177 389 400 378 92 380 183 382 256 389 264 176 400 242 343 180 256 3 378 92 83 C H H H H H H H C H H H H C H H H C H C H H H H C H H H C H W H C N 0.746 0.00 739 A 3.60 2.84 -2.84 2.83 2.82 2.47 2.43 2.34 2.18 2.04 1.93 1.86 1.72 1.59 -1.56 1.46 1.44 1.32 1.30 1.30 1.29 1.26 1.22 -1.20 1.18 1.15 -1.08 1.06 1.06 -1.05 1.03 1.02 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 1 1 1 2 1 1 1 2 2 2 2 2 1 2 2 1 1 S S P:x S S S S S S S S S S S P:y S S P:y S P:y S S S P:x S S P:y P:x S S S S 2.536 -6.626 4.695 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 2.536 -6.626 2.536 2.536 4.695 -6.626 -18.745 -5.426 2.536 -5.426 -18.745 -6.626 2.536 4.695 2.536 2.536 4.695 -5.426 2.536 16.011 -6.626 -6.626 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 2.00 0.67 0.00 0.67 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 1.00 1.00 238 244 118 262 199 256 244 256 238 247 294 199 214 206 116 206 84 98 204 97 85 198 198 116 366 396 148 103 241 84 294 275 H H C H H H H H H H H H H H C H N C H C N H H C H H C C H N H H 0.755 0.00 740 A 3.30 2.58 2.01 1.93 1.87 1.79 1.76 1.44 1.39 1.38 1.36 1.35 1.32 1.22 1.20 1.18 1.15 1.11 1.10 1.09 1.09 1.01 -1.01 2 1 2 2 1 2 2 2 2 1 2 2 1 1 2 1 1 1 2 2 2 2 2 S S S S S S S S S S S S S S S S S S S S S S P:y 2.536 -6.626 2.536 2.536 -6.626 2.536 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 2.536 2.536 4.695 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 238 260 237 260 238 264 217 273 203 286 396 294 283 203 286 217 264 199 225 256 290 205 122 H H H H H H H H H H H H H H H H H H H H H H C 0.766 0.00 741 A 3.19 2.90 2.25 2.22 1.84 1.82 1.72 1.63 1.62 1.55 1.51 1.51 1.45 1.30 1.28 1.26 1.25 1.20 1.17 1.09 1.03 2 2 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 S S S S S S S S S S S S S S S S S S S D:xy D:xy 2.536 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 -6.626 -4.627 -4.627 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.80 0.80 237 238 342 200 233 214 208 237 238 200 350 233 214 343 295 342 302 208 309 7 5 H H H H H H H H H H H H H H H H H H H W W 0.794 0.00 742 A 2.76 2.61 2.55 2.44 2.42 1.94 1.81 1.77 1.58 1.57 1.48 1.45 1.41 1.38 1.35 1.34 1.28 1.28 1.28 1.26 1.26 1.23 1.18 1.14 1.13 -1.03 -1.03 1.02 1.02 1.02 1.01 -1.01 2 2 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 2 2 2 1 1 2 1 2 S S S S S S S S S S P:x S S S S S P:y S S S S S S P:y S S S S S S S P:z 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 2.536 -6.626 -6.626 -5.426 -6.626 -18.745 -6.626 -6.626 2.536 -5.426 2.536 2.536 -6.626 2.536 -6.626 2.536 -5.426 2.536 16.011 2.536 -6.626 -6.626 2.536 -6.626 4.695 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 1.00 2.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 343 342 219 264 200 244 200 219 343 264 112 244 88 294 342 240 100 232 201 310 294 240 341 95 256 88 313 312 232 312 350 150 H H H H H H H H H H C H N H H H C H H H H H H C H N H H H H H C 0.811 0.00 743 A 2.83 2.66 2.58 -2.41 2.28 2.25 2.13 2.10 2.02 1.98 1.69 1.64 1.63 1.60 1.56 1.52 1.48 1.44 1.38 1.36 1.35 1.32 1.30 1.30 1.25 1.22 -1.21 1.18 1.17 1.15 1.13 1.08 1.07 1.02 2 1 2 2 2 1 2 2 1 1 1 1 2 2 2 1 1 2 1 2 2 1 2 1 1 2 2 1 2 1 1 1 1 1 S S S P:x S S S S S S P:y S S S S S S S P:x S S S S S S S S S S P:z P:x S S S 2.536 -6.626 2.536 4.695 2.536 -6.626 2.536 2.536 -6.626 -6.626 -5.426 -18.745 2.536 2.536 2.536 -6.626 -6.626 2.536 -5.426 2.536 2.536 -6.626 2.536 -6.626 -6.626 2.536 16.011 -6.626 2.536 -5.426 -5.426 -6.626 -6.626 -6.626 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.67 2.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.67 0.67 1.00 1.00 1.00 199 199 237 118 244 244 343 342 300 233 95 88 240 247 273 262 256 256 112 310 271 310 238 237 343 233 88 240 270 94 101 243 342 219 H H H C H H H H H H C N H H H H H H C H H H H H H H N H H C C H H H 0.821 0.00 744 A 3.81 2.91 2.77 2.31 2.24 2.11 1.81 1.76 1.67 1.56 -1.52 1.39 1.33 1.30 1.28 1.26 1.23 1.21 1.20 1.17 1.14 1.07 -1.05 1.00 2 2 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 2 1 2 1 1 2 1 S S S S S P:y S S P:z D:z2 S S S S S S S S D:xz S D:x2-y2 D:xy P:x S 2.536 2.536 -6.626 2.536 -18.745 -5.426 -6.626 -6.626 -5.426 -4.627 16.011 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 -4.627 2.536 -4.627 -4.627 4.695 -6.626 0.00 0.00 1.00 0.00 2.00 0.67 1.00 1.00 0.67 0.80 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.80 0.00 1.00 273 214 214 270 88 95 273 270 94 10 88 287 219 217 274 200 217 244 16 293 19 5 127 348 H H H H N C H H C W N H H H H H H H W H W W C H 0.875 0.00 745 A 2.90 1.67 1.27 1.25 1.24 1.23 1.21 1.19 1.10 1.09 1.09 1.08 1.07 1.03 2 1 1 1 2 2 1 2 1 1 1 1 1 2 S S S S S S S S S D:x2-y2 D:xz S P:x S 2.536 -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 -4.627 -4.627 -6.626 -5.426 2.536 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.80 0.80 1.00 0.67 0.00 223 326 337 309 233 306 223 218 330 19 16 306 103 274 H H H H H H H H H W W H C H 0.912 0.00 746 A 6.75 4.15 3.95 2.92 -2.25 2.22 2.01 1.83 1.79 1.79 1.63 1.58 1.57 1.57 1.45 1.39 1.31 1.31 -1.30 1.28 -1.23 1.21 -1.19 -1.17 1.09 1.08 1.05 1.04 2 2 1 2 2 2 1 1 2 1 2 1 3 2 1 1 1 2 2 2 2 1 2 2 1 2 1 2 S S S S S S S P:x S S S S S S S S S S P:x S S S P:y P:z S S S S 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -5.426 2.536 -6.626 2.536 -6.626 1.301 2.536 -6.626 -6.626 -6.626 2.536 4.695 -5.836 11.654 -6.626 4.695 4.695 -6.626 2.536 -6.626 2.536 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 343 342 343 244 344 341 342 112 273 244 200 208 5 214 273 275 259 275 118 5 172 262 169 172 341 215 188 345 H H H H H H H C H H H H W H H H H H C W C H C C H H H H 0.938 0.00 747 A 4.78 3.47 2.13 2.03 2.02 1.72 1.72 1.71 1.63 1.57 1.53 -1.45 1.32 1.21 1.21 1.18 1.18 1.15 2 1 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 S S S S S S S S P:x S S P:y S P:y S S S P:x 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -5.426 -6.626 2.536 4.695 2.536 -5.426 -6.626 -6.626 -6.626 -5.426 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 0.67 1.00 1.00 1.00 0.67 223 326 228 260 337 200 223 228 101 330 260 153 343 152 208 332 200 112 H H H H H H H H C H H C H C H H H C 0.943 0.00 748 A 4.93 4.12 4.11 4.09 -3.47 2.81 2.74 2.72 2.62 2.61 2.27 2.07 2.01 1.95 1.91 1.90 1.78 1.72 1.68 1.64 1.63 -1.62 1.53 1.52 1.39 1.38 1.34 -1.32 -1.29 -1.27 1.23 1.20 1.20 1.18 1.10 1.09 1.08 -1.06 1.02 1 1 2 1 2 2 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 2 2 1 2 2 1 2 2 2 2 2 S S S P:x P:z S S S S S S S S S S S S P:z S S S P:x S S S S S P:x S P:y S S S S S S S P:y S -6.626 -6.626 2.536 -5.426 4.695 2.536 -6.626 -6.626 2.536 -6.626 -18.745 2.536 2.536 -6.626 -6.626 -6.626 2.536 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 2.536 -6.626 4.695 16.011 4.695 -6.626 2.536 2.536 -6.626 2.536 2.536 2.536 4.695 2.536 1.00 1.00 0.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 2.00 0.00 0.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 309 233 233 101 139 306 228 306 228 339 85 293 302 300 326 293 339 101 314 262 235 118 302 244 310 294 315 101 85 138 232 312 237 329 310 244 223 148 234 H H H C C H H H H H N H H H H H H C H H H C H H H H H C N C H H H H H H H C H 0.965 0.00 749 A 9.71 8.97 -6.36 6.10 5.32 4.74 4.43 4.17 3.61 3.40 -3.09 2.97 -2.75 2.64 2.39 -2.16 2.11 2.04 2.00 1.91 1.80 1.76 -1.56 1.55 -1.54 1.53 1.52 1.47 1.47 1.41 1.40 -1.39 1.34 1.29 1.18 1.13 1.12 1.07 1.03 2 1 2 2 1 1 2 1 1 1 2 1 2 1 2 2 1 1 1 1 2 2 2 1 2 2 2 2 1 1 1 2 1 1 2 2 2 1 2 S S P:x S S S S S S S P:x S P:y S S P:z S P:y S S S S P:y S P:y S S S P:x S P:y P:y S S S S S S S 2.536 -6.626 4.695 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -6.626 2.536 4.695 -6.626 -5.426 -6.626 -6.626 2.536 2.536 4.695 -6.626 4.695 2.536 2.536 2.536 -5.426 -6.626 -5.426 4.695 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 339 339 153 228 329 337 218 218 327 220 150 332 156 228 220 153 325 108 334 219 329 294 110 294 150 238 223 325 150 222 149 155 331 335 327 222 244 238 334 H H C H H H H H H H C H C H H C H C H H H H C H C H H H C H C C H H H H H H H 0.986 0.00 750 A 6.20 4.90 4.30 3.54 3.32 3.30 2.86 -2.75 2.70 2.64 2.48 2.42 2.28 2.12 2.11 -1.78 -1.53 1.46 1.45 1.44 1.43 1.24 1.23 1.22 1.21 1.14 -1.14 -1.06 2 1 2 1 2 2 1 2 1 2 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 2 2 2 S S S S S S S P:z S S S S S S S P:y P:z S S P:x S S P:x S S S P:y P:z 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 4.695 4.695 -6.626 -6.626 -5.426 2.536 -6.626 -5.426 -6.626 2.536 2.536 4.695 4.695 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.67 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 205 205 244 261 256 267 267 124 256 264 200 200 244 264 219 121 117 331 250 103 261 257 99 268 219 241 119 116 H H H H H H H C H H H H H H H C C H H C H H C H H H C C 1.006 0.00 751 A 5.97 4.48 2.71 2.70 2.57 2.20 1.93 1.90 1.84 1.84 1.74 1.74 1.59 -1.55 1.55 1.53 1.44 1.42 -1.28 1.26 1.26 1.23 1.22 -1.20 1.17 -1.16 1.10 1.08 1.07 -1.04 1.04 1.02 -1.00 2 1 1 2 2 1 1 2 2 1 2 1 2 2 1 1 1 1 2 2 2 1 2 2 2 2 1 1 2 2 1 2 2 S S S S S S S S S S S S S S P:x S P:z S P:y S S S S P:x S P:y S S S P:z S S P:x 2.536 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 2.536 -5.426 -6.626 -5.426 -6.626 4.695 2.536 2.536 -6.626 2.536 4.695 2.536 4.695 -6.626 -6.626 2.536 4.695 -6.626 2.536 4.695 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 196 196 189 194 189 362 363 186 211 354 187 348 365 195 105 194 105 187 107 193 362 193 210 169 342 166 211 352 363 166 365 190 166 H H H H H H H H H H H H H H C H C H C H H H H C H C H H H C H H C 1.028 0.00 752 A 2.87 2.56 1.72 1.71 1.70 1.66 1.61 1.58 1.55 1.54 1.53 1.50 -1.46 1.46 1.43 1.33 -1.32 1.29 1.28 1.25 -1.25 -1.23 1.17 1.15 -1.10 1.09 -1.04 1.01 1.01 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 2 2 2 2 1 2 2 1 2 2 1 2 2 1 P:y S P:y S S S S S S S S P:x P:y S S S P:y S S S P:z P:y S S P:y S P:x S S -5.426 -6.626 -7.230 -6.626 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 -5.426 4.695 -6.626 -6.626 2.536 7.792 2.536 2.536 -6.626 4.695 4.695 -6.626 2.536 4.695 -6.626 4.695 2.536 -6.626 0.67 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 104 199 86 198 268 211 268 353 195 346 186 107 104 355 273 201 86 199 273 255 117 117 259 228 166 201 123 355 211 C H N H H H H H H H H C C H H H N H H H C C H H C H C H H 1.041 0.00 753 A 3.53 2.67 2.44 2.22 2.01 1.90 1.89 1.75 1.72 1.50 1.47 1.45 1.38 -1.37 1.35 1.34 -1.31 1.28 -1.16 1.11 -1.11 1.11 1.10 1.07 1.05 1 1 1 2 1 1 1 1 2 2 2 1 2 2 1 2 2 2 2 1 2 2 1 2 1 P:y S S S P:x S S P:y S S S S S P:x S S P:y S P:y S P:y S S S S -5.426 -6.626 -6.626 2.536 -5.426 -6.626 -6.626 -7.230 2.536 2.536 2.536 -6.626 2.536 4.695 -6.626 2.536 4.695 2.536 7.792 -6.626 4.695 2.536 -6.626 2.536 -6.626 0.67 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 104 207 357 270 107 290 353 86 341 343 217 259 201 129 199 290 104 207 86 201 169 211 270 342 217 C H H H C H H N H H H H H C H H C H N H C H H H H 1.064 0.00 754 A 3.67 3.29 2.61 1.90 1.77 1.65 1.59 1.37 1.33 1.28 1.27 -1.24 1.21 1.21 1.14 1.11 1.05 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 S D:xy S S D:yz S D:xz S S S S P:z S S S S S 2.536 -4.627 -6.626 2.536 -4.627 2.536 -4.627 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 2.536 -6.626 -6.626 -6.626 0.00 0.80 1.00 0.00 0.80 0.00 0.80 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 396 10 396 226 3 365 19 219 391 365 244 178 226 244 199 378 382 H W H H W H W H H H H C H H H H H 1.067 0.00 755 A 4.98 4.66 4.16 3.51 2.96 2.69 2.68 2.42 1.95 1.86 1.68 1.45 1.42 1.40 1.38 1.34 -1.33 1.22 1.16 1.15 1.13 1.13 -1.09 1.08 1.07 1.04 1.03 -1.02 -1.01 2 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 2 2 3 2 1 2 2 S S S S S S S P:y S S S S S S S D:yz P:y S D:z2 S S S P:x S S S S P:x P:x 2.536 2.536 2.536 -6.626 -6.626 -6.626 2.536 -5.426 2.536 2.536 2.536 -6.626 -6.626 -6.626 -6.626 -4.627 4.695 -6.626 -4.627 2.536 -6.626 -6.626 4.695 2.536 1.301 2.536 -6.626 4.695 4.695 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.80 0.00 1.00 0.80 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 365 394 196 365 394 196 392 90 393 194 390 390 389 382 392 7 183 369 7 371 194 362 180 396 5 383 393 174 175 H H H H H H H C H H H H H H H W C H W H H H C H W H H C C 1.070 0.00 756 A 2.36 2.15 2.15 1.86 1.62 1.60 1.54 1.44 1.43 1.41 -1.41 1.37 1.32 1.28 1.28 1.19 1.18 1.17 1.10 1.01 1 1 1 1 1 1 1 1 2 2 2 2 1 2 2 2 2 1 2 2 S S P:y D:xy S P:x S D:z2 S S P:z S S S S S S D:xz S S -6.626 -6.626 -5.426 -4.627 -6.626 -5.426 -6.626 -4.627 2.536 2.536 4.695 2.536 -6.626 2.536 2.536 2.536 2.536 -4.627 2.536 2.536 1.00 1.00 0.67 0.80 1.00 0.67 1.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 355 219 104 5 228 107 353 5 392 228 151 355 195 346 394 189 244 16 211 195 H H C W H C H W H H C H H H H H H W H H 1.081 0.00 757 A 5.06 3.28 2.11 -1.92 1.87 1.69 1.60 1.46 1.46 1.45 -1.44 1.41 1.37 1.35 1.33 1.29 1.27 1.26 1.23 1.21 1.21 1.17 1.16 1.14 1.14 1.08 1.03 1.02 1.02 2 1 1 2 2 2 2 1 2 2 2 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 1 1 1 S S S P:z S S S S S S P:z S P:z S S S S S S S S S S S S S S S S 2.536 -6.626 -6.626 4.695 2.536 2.536 2.536 -6.626 2.536 2.536 4.695 -6.626 -5.426 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -18.745 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 396 396 362 178 196 342 392 355 270 189 180 189 91 273 362 185 273 209 400 290 390 398 342 209 391 185 400 196 83 H H H C H H H H H H C H C H H H H H H H H H H H H H H H N 1.085 0.00 758 A 5.15 3.88 3.39 2.25 2.14 -1.97 1.92 1.72 1.71 1.65 1.35 1.33 1.21 -1.20 1.17 1.15 1.13 1.11 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 S S S S S P:z S S D:x2-y2 D:xy S D:xz S P:y D:xy P:x S S 2.536 -6.626 2.536 -6.626 -6.626 4.695 -6.626 2.536 -4.627 -4.627 -6.626 -4.627 -6.626 4.695 -4.627 -5.426 -6.626 2.536 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.80 0.80 1.00 0.80 1.00 0.00 0.80 0.67 1.00 0.00 205 205 264 264 206 124 254 206 16 5 261 14 274 115 10 103 200 200 H H H H H C H H W W H W H C W C H H 1.109 0.00 759 A 5.06 4.28 3.13 2.41 2.06 1.95 1.88 1.82 1.78 -1.72 1.69 1.59 -1.47 1.43 1.42 1.36 1.35 1.34 1.33 1.13 1.12 1.09 1.08 1.06 1.06 1.01 2 2 1 1 1 2 2 1 2 2 2 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 S S S S S S S S S P:x S S P:z S S S S S S P:x S P:z S S S S 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 4.695 2.536 2.536 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -5.426 -18.745 -5.426 2.536 -6.626 -6.626 -6.626 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 2.00 0.67 0.00 1.00 1.00 1.00 270 396 396 270 274 201 241 362 274 134 200 215 178 208 215 201 241 200 193 103 83 91 398 185 206 398 H H H H H H H H H C H H C H H H H H H C N C H H H H 1.112 0.00 760 A 4.05 2.64 2.55 2.55 1.95 1.88 1.73 1.67 1.54 1.52 1.50 1.49 1.43 1.37 -1.27 1.25 1.23 1.21 1.13 1.12 1.11 1.11 -1.10 1.10 1.06 1.04 1.01 1.01 1 2 2 1 2 1 1 1 2 1 1 1 1 2 2 2 1 2 1 2 1 2 2 2 1 1 2 1 S S S S S S P:y S S S S S P:x S P:z S S S S S P:y S P:z S P:z S S S -6.626 2.536 2.536 -6.626 2.536 -6.626 -5.426 -6.626 2.536 -6.626 -6.626 -6.626 -7.230 2.536 4.695 2.536 -6.626 2.536 -6.626 2.536 -7.230 2.536 4.695 2.536 -5.426 -6.626 2.536 -6.626 1.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.00 1.00 370 196 394 390 390 379 90 394 392 188 282 196 83 393 180 366 385 293 400 365 86 194 182 215 182 376 345 293 H H H H H H C H H H H H N H C H H H H H N H C H C H H H 1.138 0.00 761 A 4.90 3.90 3.89 3.51 2.51 2.50 2.49 -2.16 1.84 -1.73 1.71 1.69 1.67 -1.63 1.61 1.60 -1.44 1.32 1.28 1.27 1.21 1.21 1.10 1.00 2 2 1 1 1 2 2 2 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 S S S S S S S P:y S P:z S S S P:z S S P:z S P:y S P:z P:y S S 2.536 2.536 -6.626 -6.626 -6.626 2.536 2.536 4.695 -6.626 4.695 -6.626 -6.626 -6.626 4.695 -6.626 2.536 4.695 -6.626 -5.426 2.536 -7.230 -7.230 -6.626 -6.626 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 293 200 200 293 205 264 205 121 189 148 228 268 264 124 301 268 151 297 104 189 87 86 188 203 H H H H H H H C H C H H H C H H C H C H N N H H 1.155 0.00 762 A 2.62 -2.58 2.56 2.19 2.06 1.71 1.53 1.47 1.43 1.43 1.32 1.30 1.24 1.19 1.16 1.15 1.12 1.08 1.07 -1.02 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 S P:y S S S S S S S S S S S D:yz S S S S S P:x -6.626 4.695 -6.626 2.536 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -4.627 -6.626 2.536 -6.626 2.536 -6.626 4.695 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.80 1.00 0.00 1.00 0.00 1.00 0.00 188 169 189 366 365 370 189 366 273 385 220 270 206 15 365 371 270 188 276 169 H C H H H H H H H H H H H W H H H H H C 1.167 0.00 763 A 3.34 2.77 2.74 2.60 2.43 2.39 1.77 1.62 1.46 1.32 1.19 1.06 1.06 1.04 1.01 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 D:yz D:yz S D:yz S D:yz S S S D:x2-y2 D:xy D:xz D:xz S D:z2 -4.627 -4.627 2.536 -4.627 -6.626 -4.627 -6.626 -6.626 -6.626 -4.627 -4.627 -4.627 -4.627 -6.626 -4.627 0.80 0.80 0.00 0.80 1.00 0.80 1.00 1.00 1.00 0.80 0.80 0.80 0.80 1.00 0.80 18 9 214 11 214 20 199 339 277 12 5 13 16 370 18 W W H W H W H H H W W W W H W 1.170 0.00 764 A 5.81 5.03 2.55 2.30 1.86 1.78 1.76 1.71 1.68 1.43 1.20 1.12 1.01 1 1 1 1 1 1 1 1 2 1 1 1 2 D:yz D:yz D:yz D:yz D:xy S D:z2 S S D:xz D:xz D:x2-y2 S -4.627 -4.627 -4.627 -4.627 -4.627 -6.626 -4.627 -6.626 2.536 -4.627 -4.627 -4.627 2.536 0.80 0.80 0.80 0.80 0.80 1.00 0.80 1.00 0.00 0.80 0.80 0.80 0.00 9 11 20 18 7 199 20 244 244 14 19 14 241 W W W W W H W H H W W W H 1.183 0.00 765 A 3.09 2.41 2.39 2.09 2.02 1.84 1.69 1.59 1.51 -1.49 1.44 -1.37 1.28 1.23 1.20 1.16 1.10 1.10 -1.09 1.08 1.06 1.06 1.04 1.04 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 2 1 1 1 1 S D:yz S P:x D:z2 S S S S P:x D:yz P:y D:yz S D:x2-y2 S S P:x P:z S S S D:x2-y2 D:x2-y2 -6.626 -4.627 -6.626 -5.426 -4.627 2.536 -6.626 -6.626 -6.626 4.695 -4.627 4.695 -4.627 -6.626 -4.627 2.536 -6.626 -7.230 4.695 2.536 -6.626 -6.626 -4.627 -4.627 1.00 0.80 1.00 0.67 0.80 0.00 1.00 1.00 1.00 0.00 0.80 0.00 0.80 1.00 0.80 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.80 0.80 296 13 339 103 4 214 219 214 303 153 12 147 3 244 3 296 314 85 147 244 338 256 16 13 H W H C W H H H H C W C W H W H H N C H H H W W 1.195 0.00 766 A 3.03 2.50 2.25 1.96 1.92 1.89 1.84 1.82 1.71 -1.65 1.64 1.53 1.50 1.48 1.44 1.38 1.35 1.31 1.26 1.20 1.16 1.14 1.13 1.10 1.05 -1.04 1.02 1 1 1 2 2 1 2 2 2 2 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 1 S S S S S S S S S P:y S S S S S S S S S S S P:y S S S P:x S -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 2.536 2.536 4.695 -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 2.536 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 4.695 -6.626 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 199 396 382 256 199 256 319 396 238 176 314 319 313 234 312 312 366 236 331 238 327 100 234 366 370 114 261 H H H H H H H H H C H H H H H H H H H H H C H H H C H 1.204 0.00 767 A 2.68 2.13 2.10 2.07 1.86 1.68 1.61 1.51 1.42 1.37 1.31 1.26 1.15 1.14 1.09 1.05 1.05 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 D:xz D:yz D:z2 D:yz D:yz D:yz D:z2 D:z2 D:yz D:yz D:yz D:z2 D:yz D:yz S D:x2-y2 S S D:xy -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 2.536 -4.627 2.536 2.536 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.80 19 17 4 13 8 3 6 12 4 15 12 17 11 6 214 13 240 241 10 W W W W W W W W W W W W W W H W H H W 1.210 0.00 768 A 3.26 2.29 2.14 1.67 1.60 1.58 1.45 1.36 1.34 1.25 1.23 1.21 1.09 1.07 1.05 1.04 1.00 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 D:yz D:yz D:z2 D:z2 D:x2-y2 D:xy D:yz D:x2-y2 S D:yz D:x2-y2 S D:xz S D:x2-y2 D:x2-y2 D:z2 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -4.627 -6.626 -4.627 -4.627 2.536 -4.627 -6.626 -4.627 -4.627 -4.627 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.00 0.80 0.80 0.00 0.80 1.00 0.80 0.80 0.80 15 8 6 4 12 8 17 13 339 6 15 214 17 214 3 14 17 W W W W W W W W H W W H W H W W W 1.223 0.00 769 A 3.95 2.67 2.56 2.49 2.43 2.42 2.39 2.20 2.15 1.98 1.96 1.89 1.87 1.78 1.69 1.53 1.53 -1.42 1.40 1.30 1.26 1.25 -1.24 -1.24 1.19 1.13 1.03 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 2 2 2 S S S S S S S S S S S P:x S S S S S P:z S P:z S D:xz P:z P:y S S S -6.626 -6.626 -6.626 2.536 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 -5.426 -6.626 -6.626 -6.626 2.536 -6.626 4.695 -6.626 -5.426 -6.626 -4.627 4.695 4.695 2.536 2.536 2.536 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 0.80 0.00 0.00 0.00 0.00 0.00 303 296 241 293 264 293 241 302 200 214 214 103 200 264 244 256 256 100 223 100 260 19 148 147 296 244 223 H H H H H H H H H H H C H H H H H C H C H W C C H H H 1.237 0.00 770 A 2.84 2.74 2.66 2.40 2.05 -2.04 2.03 1.69 -1.67 1.66 1.63 1.53 1.47 1.46 1.41 1.39 1.34 1.34 1.34 1.27 1.25 1.23 -1.23 1.21 1.14 1.13 1.12 1.08 1.06 1.05 1.04 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 2 2 1 2 2 1 1 1 1 P:z S S S S P:y S S P:z P:x S P:x S S S S S S S S S S P:y S S S S S P:y S S -5.426 -6.626 -6.626 2.536 -6.626 4.695 -6.626 2.536 4.695 -5.426 -6.626 -7.230 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 2.536 -6.626 -6.626 4.695 2.536 -6.626 2.536 2.536 -6.626 -5.426 -6.626 -6.626 0.67 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 1.00 1.00 89 395 273 273 383 176 377 395 135 89 275 83 215 383 256 271 283 215 386 186 392 186 91 392 271 256 343 381 91 376 206 C H H H H C H H C C H N H H H H H H H H H H C H H H H H C H H 1.257 0.00 771 A 5.68 4.80 3.94 3.45 2.88 2.81 2.50 2.36 2.08 2.02 1.97 1.85 1.70 1.68 1.62 1.60 1.51 -1.45 1.41 1.40 -1.33 1.29 -1.26 1.26 1.23 1.23 -1.16 1.16 1.15 1.13 -1.12 1.12 1.07 1.05 1.01 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 2 1 2 2 1 2 1 2 1 2 1 1 1 2 2 1 1 1 S S P:y P:y S S S S S S S S S S S S S P:y S S P:x S P:y S S P:x P:z S S S P:x S S S S 2.536 -6.626 -5.426 -7.230 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 2.536 4.695 -6.626 2.536 4.695 -6.626 7.792 -6.626 2.536 -5.426 4.695 -6.626 -6.626 -6.626 4.695 2.536 -6.626 -6.626 -6.626 0.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 210 210 104 86 256 189 189 266 256 288 356 261 266 193 193 206 211 121 362 215 169 215 86 205 271 107 124 273 282 200 163 216 211 201 263 H H C N H H H H H H H H H H H H H C H H C H N H H C C H H H C H H H H 1.264 0.00 772 A 4.54 3.69 3.55 3.32 3.08 -2.52 2.29 1.86 -1.75 1.66 -1.66 1.60 1.55 -1.47 1.40 1.29 1.28 1.28 1.24 1.24 1.13 1 1 2 1 1 2 1 2 2 1 2 2 2 2 1 2 1 1 2 2 1 S S S S S P:z S S P:y S P:y S S P:y S S P:y P:y S S S -6.626 -6.626 2.536 -6.626 -6.626 4.695 -6.626 2.536 4.695 -6.626 4.695 2.536 2.536 4.695 -6.626 2.536 -5.426 -5.426 2.536 2.536 -6.626 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.67 0.00 0.00 1.00 395 389 395 386 376 174 398 392 176 392 91 389 365 178 377 342 91 92 387 382 365 H H H H H C H H C H C H H C H H C C H H H 1.297 0.00 773 A 13.96 8.83 -8.08 -6.67 6.49 4.84 4.23 4.14 3.45 3.30 2.48 2.31 1.99 1.91 1.68 -1.63 1.51 1.39 1.34 1.15 1.13 -1.07 1.05 1.05 1.00 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 2 2 2 1 1 S S P:x P:y S P:y P:x S P:y P:x S S P:x P:x S P:z P:y S P:x S P:x S P:y S S -6.626 2.536 4.695 4.695 -6.626 -5.426 -5.426 -6.626 -7.230 -5.426 -6.626 2.536 -5.426 -7.230 -6.626 4.695 -5.426 2.536 4.695 -6.626 4.695 2.536 4.695 -6.626 -13.915 1.00 0.00 0.00 0.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 0.00 0.67 1.00 1.00 0.00 0.67 0.00 0.00 1.00 0.00 0.00 0.00 1.00 2.00 223 223 154 154 222 108 154 339 87 153 229 327 110 87 337 151 154 229 153 227 152 339 108 220 108 H H C C H C C H N C H H C N H C C H C H C H C H C 1.325 0.00 774 A 2.62 2.61 2.57 2.36 2.27 2.25 2.17 2.14 1.84 1.58 1.56 1.55 -1.54 1.49 1.48 1.38 1.34 1.34 1.33 1.24 1.24 1.23 1.08 1.05 -1.04 1.03 1.03 1.02 1.02 1.01 1 2 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 S S S S S S P:x S P:x S S S P:z S S S S S S P:z S S S S P:x S S S S S -6.626 2.536 2.536 2.536 -6.626 2.536 -5.426 -6.626 -7.230 -6.626 -6.626 -6.626 4.695 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -5.426 -6.626 2.536 2.536 -6.626 4.695 -6.626 -6.626 -6.626 2.536 -6.626 1.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 256 319 256 264 319 226 110 264 87 235 226 301 139 199 350 199 327 338 241 102 202 202 327 346 114 189 229 267 333 312 H H H H H H C H N H H H C H H H H H H C H H H H C H H H H H 1.327 0.00 775 A 2.24 2.15 2.06 1.84 1.78 1.66 1.65 1.60 1.56 1.53 1.41 1.41 1.39 1.35 1.33 1.31 1.25 1.25 1.22 1.13 -1.10 -1.08 1.06 -1.02 1.01 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 S S P:x S P:x S S S P:y S S S P:y S S S S S S S P:x P:z S P:z S -6.626 2.536 -7.230 -6.626 -5.426 -6.626 2.536 2.536 -7.230 2.536 -6.626 2.536 -5.426 2.536 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 7.792 4.695 -6.626 4.695 -6.626 1.00 0.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 351 210 88 266 112 263 225 342 87 266 235 343 108 186 186 285 225 210 263 346 88 139 222 104 357 H H N H C H H H N H H H C H H H H H H H N C H C H 1.348 0.00 776 A 6.35 -3.92 3.18 3.18 3.11 3.00 2.64 2.28 1.99 1.99 -1.66 1.65 1.60 1.59 1.56 1.54 1.49 1.49 1.46 1.43 1.43 1.40 1.37 1.37 -1.33 1.21 1.19 1.18 -1.13 1.12 1.11 1.11 1.10 1.07 1.03 -1.02 1.00 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 S P:z P:y S S S S S P:z S P:z S P:y S S P:z P:z S S P:z S S S S P:y S P:x S S S P:y S P:z S S P:y S -6.626 4.695 -5.426 -6.626 2.536 -6.626 -6.626 -6.626 -5.426 -6.626 4.695 -6.626 -5.426 -6.626 2.536 4.695 -5.426 -6.626 2.536 -7.230 2.536 2.536 2.536 -6.626 4.695 -6.626 -5.426 -6.626 2.536 -6.626 -7.230 -6.626 -5.426 -6.626 -6.626 4.695 -6.626 1.00 0.00 0.67 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 0.67 1.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 221 154 111 331 221 220 229 334 151 313 151 227 108 336 238 150 111 223 270 87 220 229 193 222 154 228 103 314 228 238 88 275 154 328 270 111 193 H C C H H H H H C H C H C H H C C H H N H H H H C H C H H H N H C H H C H 1.362 0.00 777 A 5.50 3.95 2.71 2.29 -2.23 1.82 -1.81 1.77 1.67 1.59 1.59 1.57 1.47 -1.43 1.38 1.33 1.31 1.25 1.22 1.21 1.20 -1.19 -1.15 1.07 1.06 1.04 1.00 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 2 S S S S P:z S S P:x S P:y S S P:z P:y S S S S S P:y P:z P:y P:y S S P:y P:z -6.626 -6.626 2.536 -6.626 4.695 -6.626 2.536 -5.426 -6.626 -5.426 -6.626 -6.626 -5.426 4.695 -6.626 2.536 -6.626 -6.626 -6.626 -5.426 -7.230 4.695 4.695 -6.626 -13.915 -7.230 4.695 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 0.67 1.00 1.00 0.67 0.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 0.00 1.00 2.00 1.00 0.00 253 242 242 228 151 198 253 93 264 108 331 227 151 99 275 267 267 248 229 111 84 118 121 277 93 88 150 H H H H C H H C H C H H C C H H H H H C N C C H C N C 1.371 0.00 778 A 4.46 -4.01 3.46 3.42 3.20 2.64 2.32 2.24 2.12 1.88 1.80 1.76 1.74 1.64 1.64 -1.54 1.52 1.41 1.39 -1.35 -1.34 1.31 1.23 1.22 1.21 1.18 -1.15 1.11 1.08 1.07 1.05 -1.04 1 2 2 1 1 1 2 1 1 1 1 1 2 2 1 2 2 1 2 2 2 3 2 1 1 2 2 1 1 2 1 2 S P:z S S S S S S S S S S S S S P:z S S S P:z S S S P:y S S P:z S S S P:z P:z -6.626 4.695 2.536 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 2.536 -6.626 4.695 2.536 -6.626 2.536 4.695 2.536 1.301 2.536 -5.426 -6.626 -5.836 4.695 -6.626 -6.626 2.536 -5.426 4.695 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 2.00 0.00 1.00 1.00 0.00 0.67 0.00 350 168 211 363 211 362 194 194 354 398 356 189 196 362 190 133 398 345 193 166 350 5 189 104 346 5 169 208 274 366 168 165 H C H H H H H H H H H H H H H C H H H C H W H C H W C H H H C C 1.375 0.00 779 A 7.68 6.73 3.44 -2.95 -2.64 2.54 2.38 1.97 1.90 1.89 1.66 1.52 1.50 1.48 -1.41 1.30 1.29 1.27 -1.23 -1.23 1.14 1.13 1.08 -1.07 1.00 1 2 1 2 2 1 1 2 2 2 1 2 2 1 2 1 2 1 2 2 2 1 1 2 2 S S S P:y P:x S S S S S S S S S P:y S S S P:y P:z S S S P:y S -6.626 2.536 -6.626 4.695 4.695 -6.626 -6.626 2.536 2.536 2.536 -6.626 2.536 2.536 -6.626 4.695 -6.626 2.536 -6.626 4.695 4.695 2.536 -6.626 -6.626 4.695 2.536 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 398 398 371 181 181 384 388 395 193 371 395 366 392 221 175 392 388 345 182 177 367 367 366 184 380 H H H C C H H H H H H H H H C H H H C C H H H C H 1.382 0.00 780 A 3.17 2.57 2.51 2.36 2.17 1.88 1.58 1.41 1.37 1.30 1.27 1.26 1.26 1.13 -1.09 1.09 1.09 1.04 -1.03 1.02 2 1 2 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 S S S P:x S S S S S S S S S S P:z S S S P:y S 2.536 -6.626 2.536 -5.426 -6.626 -6.626 2.536 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 4.695 -6.626 0.00 1.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 398 398 396 103 396 327 193 315 388 205 395 238 238 326 108 221 387 313 181 200 H H H C H H H H H H H H H H C H H H C H 1.393 0.00 781 A 3.85 3.83 3.35 2.97 2.91 2.66 -1.92 1.75 -1.68 1.63 1.63 1.57 1.55 1.44 1.42 1.41 1.40 1.36 1.33 1.31 -1.22 1.20 1.19 1.19 1.17 1.15 -1.15 1.14 1.12 1.05 1.03 1.01 2 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 2 2 2 2 1 2 1 1 S S P:x S S S P:y S P:z S S S S P:x S S S S S S P:y S S S S P:z P:z S S S P:y S 2.536 -6.626 -5.426 -6.626 2.536 -6.626 4.695 -6.626 4.695 -6.626 -6.626 2.536 2.536 -7.230 -6.626 -6.626 2.536 2.536 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 2.536 4.695 4.695 2.536 -6.626 2.536 -7.230 -6.626 0.00 1.00 0.67 1.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 398 293 103 398 396 396 138 253 148 388 314 395 293 85 327 242 241 242 320 338 181 221 315 380 226 147 178 388 395 380 85 384 H H C H H H C H C H H H H N H H H H H H C H H H H C C H H H N H 1.423 0.00 782 A 3.78 2.65 2.64 2.47 2.28 2.25 1.97 1.71 1.69 -1.47 1.37 1.37 1.37 1.27 1.27 -1.26 1.25 1.21 1.20 -1.14 1.14 1.13 1.12 1.07 1.07 1.01 1 1 1 1 1 2 1 1 2 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 2 S S S P:y S S P:y S S P:z P:y S S S S P:x S S S P:z S P:z S P:y S S -6.626 -6.626 -6.626 -5.426 -6.626 2.536 -7.230 -6.626 2.536 4.695 -5.426 2.536 -6.626 2.536 -6.626 4.695 -6.626 2.536 -6.626 4.695 -6.626 -5.426 -6.626 -7.230 -6.626 2.536 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 0.00 303 221 314 100 277 234 88 234 238 154 95 366 396 221 366 140 238 314 273 178 312 94 371 85 202 396 H H H C H H N H H C C H H H H C H H H C H C H N H H 1.433 0.00 783 A 3.65 3.55 2.32 -1.93 1.92 1.83 1.73 1.65 1.63 1.58 1.55 1.53 1.51 -1.44 1.42 1.40 -1.29 1.17 1.15 -1.14 1.12 1.11 1.10 1.09 1.06 1.05 1.04 1.01 1.00 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 2 1 2 1 S S P:y P:z S S S S P:y P:z S P:y S P:y S S P:z P:x S P:z P:x S S S S S S S S -6.626 -6.626 -5.426 4.695 2.536 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 -7.230 -6.626 4.695 -6.626 -6.626 4.695 -7.230 -6.626 4.695 -5.426 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 -6.626 1.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 221 303 100 154 221 254 253 264 88 94 371 85 293 100 240 214 148 84 308 168 99 362 234 273 366 240 363 293 223 H H C C H H H H N C H N H C H H C N H C C H H H H H H H H 1.455 0.00 784 A 7.09 5.22 4.68 3.98 -3.73 3.18 3.11 2.81 1.97 1.70 1.46 1.43 1.32 1.32 1.30 1.28 1.28 1.24 1.05 -1.03 1 2 2 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 S S S S P:z S S S S P:z S S S S S P:y S S D:x2-y2 P:z -6.626 2.536 2.536 -6.626 4.695 -6.626 -6.626 2.536 2.536 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 -7.230 2.536 -6.626 -4.627 4.695 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.80 0.00 233 238 233 293 139 310 238 293 310 139 223 330 235 319 221 85 237 315 20 148 H H H H C H H H H C H H H H H N H H W C 1.464 0.00 785 A 3.27 3.27 2.39 2.27 2.17 -2.08 2.03 2.02 1.82 1.79 1.68 1.58 1.55 1.46 1.37 -1.30 1.29 -1.24 1.12 1.02 1.01 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 2 2 2 2 S S S S S P:y P:y S S D:z2 S P:y P:z S S P:z D:xy P:x S S S -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -5.426 2.536 2.536 -4.627 -6.626 -7.230 -5.426 -6.626 -6.626 4.695 -4.627 4.695 2.536 2.536 2.536 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.80 1.00 1.00 0.67 1.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 185 347 362 284 361 162 106 185 193 10 359 86 94 186 276 168 6 162 196 362 361 H H H H H C C H H W H N C H H C W C H H H 1.472 0.00 786 A 5.00 -3.12 2.59 2.51 2.31 2.25 2.17 2.07 1.82 1.73 1.72 1.62 1.60 1.59 1.58 1.40 1.35 1.34 -1.34 1.26 1.25 1.21 -1.18 -1.16 1 2 1 1 1 2 1 1 1 1 2 2 3 1 1 1 1 1 2 2 1 1 2 2 S P:z S P:x S S S S S P:z S S S S S S S P:x P:z S S S S P:z -6.626 4.695 -6.626 -5.426 -6.626 -5.836 -6.626 -6.626 -6.626 -5.426 2.536 2.536 1.301 -6.626 -6.626 -6.626 -6.626 -7.230 4.695 2.536 -6.626 -6.626 2.536 4.695 1.00 0.00 1.00 0.67 1.00 2.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 228 151 327 110 320 13 337 277 308 151 238 320 13 326 222 233 227 87 108 218 220 363 337 168 H C H C H W H H H C H H W H H H H N C H H H H C 1.483 0.00 787 A 3.56 2.65 1.89 1.42 1.34 1.15 1.05 1 1 1 2 1 1 1 D:x2-y2 D:x2-y2 D:xz S D:x2-y2 P:y D:yz -4.627 -4.627 -4.627 -5.836 -4.627 -9.204 -4.627 0.80 0.80 0.80 2.00 0.80 1.33 0.80 12 20 19 16 18 74 12 W W W W W O W 1.506 0.00 788 A 3.65 2.83 2.82 2.81 2.81 2.62 2.16 2.16 2.15 2.06 -2.05 1.96 -1.64 1.55 1.44 1.41 1.38 -1.37 1.33 1.20 1.18 1.16 1.10 -1.09 -1.03 1.01 1 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 2 1 1 2 2 1 2 2 1 S S S S S S S S S S P:z S P:z S S S P:x P:x S P:x S S S P:y P:y P:x -6.626 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 4.695 2.536 2.536 -6.626 -5.426 4.695 -6.626 -7.230 2.536 2.536 -6.626 4.695 4.695 -7.230 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 221 389 228 218 223 392 400 218 227 392 151 326 154 367 400 391 110 177 367 83 221 394 388 154 175 87 H H H H H H H H H H C H C H H H C C H N H H H C C N 1.516 0.00 789 A 3.29 2.03 1.90 1.83 1.68 1.67 1.36 1.32 1.30 1.29 1.11 1.11 1.10 1.08 -1.01 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 D:xy S D:xz D:xy S D:xz D:x2-y2 S D:xy S S D:x2-y2 S D:x2-y2 P:y -4.627 2.536 -4.627 -4.627 -6.626 -4.627 -4.627 -6.626 -4.627 -6.626 -6.626 -4.627 2.536 -4.627 4.695 0.80 0.00 0.80 0.80 1.00 0.80 0.80 1.00 0.80 1.00 1.00 0.80 0.00 0.80 0.00 17 238 15 15 238 17 18 302 8 227 330 11 225 17 145 W H W W H W W H W H H W H W C 1.534 0.00 790 A 2.06 1.93 1.68 1.63 1.27 1.26 1.24 1.23 1.19 1.11 1.07 1.02 1.01 1 2 1 1 2 1 1 1 1 1 1 1 1 D:x2-y2 S S S S D:x2-y2 S S S S D:x2-y2 S S -4.627 2.536 -6.626 -6.626 2.536 -4.627 -6.626 -6.626 -6.626 -6.626 -4.627 -6.626 -6.626 0.80 0.00 1.00 1.00 0.00 0.80 1.00 1.00 1.00 1.00 0.80 1.00 1.00 11 214 214 280 319 20 188 345 282 389 18 235 371 W H H H H W H H H H W H H 1.548 0.00 791 A 6.54 5.99 4.70 3.94 2.99 2.83 2.78 2.64 2.30 2.25 -2.24 -1.99 1.89 1.84 1.71 1.63 1.58 -1.54 1.54 -1.52 1.47 -1.39 1.37 1.35 1.19 1.19 1.13 1.10 1.08 1.05 1.01 1 2 1 1 1 2 1 2 1 2 2 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 S S S S P:z S S S S S P:y P:z S S P:x S S P:x P:x P:x P:y P:x P:z S S S S S S D:xy S -6.626 2.536 -6.626 -6.626 -5.426 2.536 -6.626 2.536 -6.626 2.536 4.695 4.695 -6.626 -6.626 -5.426 2.536 -6.626 4.695 -7.230 4.695 -5.426 4.695 -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -4.627 -6.626 1.00 0.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.80 1.00 223 319 221 319 111 196 293 293 196 219 154 154 325 337 107 221 327 166 86 160 154 154 87 331 219 328 234 310 233 4 338 H H H H C H H H H H C C H H C H H C N C C C N H H H H H H W H 1.566 0.00 792 A 4.97 2.57 -2.19 1.72 1.70 1.62 -1.58 1.53 1.50 1.50 1.48 1.40 1.37 1.33 1.23 1.21 1.21 1.16 -1.11 1.06 1.05 1.02 1 1 2 2 1 1 2 2 1 1 2 1 2 1 1 1 1 2 2 1 2 1 S S P:x S P:z S P:y S S S S S S P:x P:y S S S P:x S S S -6.626 -6.626 4.695 2.536 -5.426 -6.626 4.695 2.536 -6.626 -6.626 2.536 -6.626 2.536 -5.426 -7.230 -6.626 -6.626 2.536 4.695 -6.626 -5.836 -6.626 1.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 0.00 1.00 2.00 1.00 389 388 177 392 94 244 177 244 196 347 389 381 196 177 88 277 392 380 118 382 8 380 H H C H C H C H H H H H H C N H H H C H W H 1.587 0.00 793 A 3.07 2.48 2.44 -2.13 2.06 1.70 1.69 1.57 1.56 1.44 1.36 1.31 -1.28 1.27 1.25 1.22 1.20 1.16 1.12 -1.09 1.09 1.06 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 2 2 2 2 2 S S S P:z S P:x P:x S S S S S P:x P:y S S S S S P:x S S -6.626 -6.626 -6.626 4.695 -6.626 -5.426 -7.230 2.536 -6.626 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 -6.626 2.536 2.536 2.536 4.695 2.536 2.536 1.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 331 233 235 139 227 99 84 225 264 320 225 316 151 100 240 330 320 264 235 160 227 196 H H H C H C N H H H H H C C H H H H H C H H 1.595 0.00 794 A 4.95 4.13 3.76 3.13 2.82 2.14 1.74 1.74 1.74 1.69 1.69 1.67 1.62 -1.51 -1.36 1.27 -1.24 1.21 1.19 -1.18 -1.17 1.17 1.15 1.13 1.09 1.05 1.01 2 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 2 2 1 2 2 1 1 1 1 1 1 S P:x P:x S S S S S S S S S S P:x P:x S P:x S S P:z P:x P:z S S S S S 2.536 -5.426 -7.230 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 -6.626 2.536 4.695 4.695 -13.915 7.792 2.536 -6.626 4.695 4.695 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 0.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 1.00 1.00 1.00 196 107 86 196 216 361 345 216 228 193 270 354 345 171 166 107 86 193 371 130 165 105 347 270 187 327 227 H C N H H H H H H H H H H C C C N H H C C C H H H H H 1.599 0.00 795 A 2.37 2.22 2.11 2.10 1.90 1.84 1.67 -1.61 1.52 1.51 1.44 1.41 1.37 1.30 1.25 1.25 1.09 1.08 1.04 -1.03 -1.01 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 S S S S S S D:xy P:y D:xy S P:z S S S P:z S P:z S S S P:y -6.626 -6.626 2.536 -6.626 -6.626 2.536 -4.627 4.695 -4.627 -6.626 -5.426 -6.626 -6.626 -13.915 -5.426 2.536 -7.230 -6.626 2.536 2.536 4.695 1.00 1.00 0.00 1.00 1.00 0.00 0.80 0.00 0.80 1.00 0.67 1.00 1.00 2.00 0.67 0.00 1.00 1.00 0.00 0.00 0.00 241 240 319 319 389 240 4 142 6 223 94 216 196 111 111 196 87 228 241 228 130 H H H H H H W C W H C H H C C H N H H H C 1.614 0.00 796 A 3.05 2.86 2.80 2.79 2.54 -2.45 1.74 1.70 1.60 1.49 1.46 1.42 1.28 -1.23 1.12 1.06 1.05 1.05 1.04 1.04 1 1 1 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 1 2 S S S S S P:y P:y S S P:x P:z S D:xy P:y S S S S S S -6.626 -6.626 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 2.536 -5.426 -7.230 2.536 -4.627 4.695 2.536 2.536 -6.626 -6.626 -6.626 2.536 1.00 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.67 1.00 0.00 0.80 0.00 0.00 0.00 1.00 1.00 1.00 0.00 389 371 190 347 188 169 106 362 190 91 86 319 6 184 211 371 382 211 319 351 H H H H H C C H H C N H W C H H H H H H 1.631 0.00 797 A 4.04 3.60 2.72 -2.66 2.64 2.54 1.96 1.82 -1.64 1.53 1.52 -1.38 1.35 1.34 1.33 1.31 1.28 1.27 1.27 1.26 -1.23 1.20 1.18 -1.15 1.14 1.11 1.07 1 1 1 2 2 2 1 1 2 1 2 2 3 1 1 1 1 1 2 3 2 2 1 2 1 1 1 S S S P:z S S S P:z P:z P:x S P:y S S S S S P:y S S P:y S S P:x S S P:x -6.626 -6.626 -6.626 4.695 2.536 2.536 -6.626 -7.230 4.695 -5.426 2.536 4.695 1.301 -6.626 -6.626 -6.626 -6.626 -5.426 2.536 1.301 4.695 -5.836 -6.626 4.695 -6.626 -6.626 -5.426 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 2.00 1.00 0.00 1.00 1.00 0.67 389 387 398 174 398 387 400 83 181 91 389 177 5 188 367 376 371 100 367 17 181 17 303 177 362 388 177 H H H C H H H N C C H C W H H H H C H W C W H C H H C 1.648 0.00 798 A 10.64 -6.69 4.39 4.39 3.02 2.83 2.79 2.64 2.59 2.48 -2.38 2.26 2.17 2.10 1.77 1.68 1.56 1.54 -1.41 1.13 1.01 -1.00 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 S P:y S S S S P:y P:x S S P:z P:x S P:x S S D:xy S P:x S S P:x -6.626 4.695 2.536 -6.626 2.536 -6.626 -5.426 -5.426 -6.626 -6.626 4.695 -7.230 -6.626 -5.426 -6.626 -6.626 -4.627 -6.626 4.695 2.536 -6.626 4.695 1.00 0.00 0.00 1.00 0.00 1.00 0.67 0.67 1.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 0.80 1.00 0.00 0.00 1.00 0.00 216 130 216 217 196 275 130 107 196 287 130 86 278 112 362 292 6 187 166 292 215 126 H C H H H H C C H H C N H C H H W H C H H C 1.653 0.00 799 A 2.99 2.81 2.77 2.70 2.19 2.18 1.98 1.70 1.57 -1.37 1.37 -1.36 -1.35 1.23 1.21 1.19 1.15 1.14 -1.08 1.07 1.06 1.05 1.03 1.01 1.01 1.00 2 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 S P:z S S P:y S S S P:z P:z P:x P:x P:y P:z S S S P:x P:z S P:z S S S S S 2.536 -7.230 -6.626 -6.626 -5.426 2.536 -6.626 -6.626 -5.426 4.695 -5.426 4.695 4.695 -5.426 -6.626 -6.626 -6.626 -7.230 7.792 2.536 -7.230 -6.626 -6.626 2.536 -6.626 -6.626 0.00 1.00 1.00 1.00 0.67 0.00 1.00 1.00 0.67 0.00 0.67 0.00 0.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 214 86 214 387 106 387 204 347 105 174 89 127 124 89 244 274 253 83 86 290 83 185 400 204 210 290 H N H H C H H H C C C C C C H H H N N H N H H H H H 1.676 0.00 800 A 5.81 -5.54 2.65 2.64 2.49 2.47 2.36 2.30 2.25 2.06 2.05 2.01 1.86 1.84 1.66 -1.65 1.63 1.63 1.56 1.56 1.53 -1.37 1.30 1.28 1.25 1.14 1.09 1.08 1.06 1.05 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 S P:x S P:y P:z S S S S P:x P:x S S P:x S P:x P:z P:y S S P:x P:z S S S S P:x S P:z S -6.626 4.695 -6.626 -5.426 -7.230 2.536 -6.626 -6.626 -6.626 -7.230 -5.426 -6.626 2.536 -5.426 -6.626 4.695 -5.426 -5.426 2.536 -6.626 -5.426 7.792 -6.626 -6.626 -6.626 -6.626 -7.230 -6.626 -5.426 -6.626 1.00 0.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 0.67 0.67 0.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 244 118 220 98 84 244 243 330 332 84 118 218 218 99 246 150 97 97 225 266 110 84 334 242 225 233 87 234 99 229 H C H C N H H H H N C H H C H C C C H H C N H H H H N H C H 1.685 0.00 801 A 4.15 3.15 2.32 -2.27 2.15 2.11 2.05 2.00 -1.76 1.70 1.69 -1.60 1.47 1.43 1.36 1.26 1.16 1.12 1.03 1.02 1 1 2 2 1 1 1 2 2 1 1 2 1 2 2 1 1 2 1 1 S S S P:z S S S S P:y S S P:y P:z S S S P:z S P:y S -6.626 -6.626 2.536 4.695 -6.626 -6.626 -6.626 2.536 4.695 -6.626 -6.626 4.695 -7.230 2.536 -5.836 -6.626 -5.426 2.536 -5.426 -6.626 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 2.00 1.00 0.67 0.00 0.67 1.00 216 217 225 130 204 225 227 216 124 277 233 130 86 204 20 287 105 319 106 347 H H H C H H H H C H H C N H W H C H C H 1.697 0.00 802 A 2.67 2.43 1.99 1.92 1.91 1.81 1.70 1.57 1.53 -1.52 1.50 1.44 1.37 1.35 1.25 1.24 1.08 -1.08 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 P:y S S S S P:y P:x S P:z P:y P:x S S P:y P:y P:x S S -7.230 -6.626 2.536 -6.626 -13.915 -5.426 -5.426 -6.626 -7.230 4.695 -7.230 -6.626 -6.626 -5.426 -5.426 -5.426 -6.626 11.654 1.00 1.00 0.00 1.00 2.00 0.67 0.67 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.00 87 185 319 220 111 109 150 323 86 162 87 227 204 149 106 110 206 111 N H H H C C C H N C N H H C C C H C 1.720 0.00 803 A 4.77 3.26 -2.01 1.92 1.90 1.88 1.80 1.77 1.37 -1.34 1.33 1.32 1.28 1.27 1.25 1.24 1.24 1.23 1.17 -1.13 1.11 1.10 1.09 1.08 1.04 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 S S P:z D:xz S P:y S P:z D:xy P:y S S S S S S S P:y D:x2-y2 P:z P:y S S S S -6.626 -6.626 4.695 -4.627 2.536 -7.230 -6.626 -5.426 -4.627 4.695 -6.626 -13.915 -6.626 -6.626 -6.626 -6.626 2.536 -5.426 -4.627 4.695 -5.426 -6.626 2.536 -6.626 -6.626 1.00 1.00 0.00 0.80 0.00 1.00 1.00 0.67 0.80 0.00 1.00 2.00 1.00 1.00 1.00 1.00 0.00 0.67 0.80 0.00 0.67 1.00 0.00 1.00 1.00 338 234 153 15 234 85 300 101 15 139 327 100 325 282 244 332 319 100 12 101 95 319 320 302 232 H H C W H N H C W C H C H H H H H C W C C H H H H 1.726 0.00 804 A 2.66 2.60 2.37 1.86 1.71 1.70 1.45 1.36 1.36 1.35 1.35 1.33 1.31 1.31 -1.31 -1.22 1.13 1.12 1.10 1.09 1.09 1.08 -1.08 1.06 -1.03 1.02 1.00 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 3 2 2 1 2 1 1 P:x P:z P:x S S P:y S S S S S P:z S S P:y P:z S S S S S S P:z S P:y S S -7.230 -5.426 -5.426 -6.626 -6.626 -5.426 -6.626 -6.626 2.536 -13.915 -6.626 -7.230 -6.626 2.536 4.695 4.695 -6.626 -6.626 -6.626 -6.626 1.301 -5.836 4.695 -6.626 4.695 -6.626 -6.626 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.00 2.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 2.00 0.00 1.00 0.00 1.00 1.00 83 89 89 204 387 90 238 311 236 89 293 83 217 387 124 148 236 395 294 216 9 9 181 185 130 275 367 N C C H H C H H H C H N H H C C H H H H W W C H C H H 1.767 0.00 805 A 2.76 2.73 2.63 2.54 -2.18 1.81 1.75 1.65 -1.44 1.40 1.38 -1.33 1.25 1.20 1.19 1.18 1.17 1.14 1.11 1.11 1.06 1.06 1 2 1 2 2 1 2 2 2 1 1 2 1 3 1 1 1 1 1 1 1 1 S S S S P:x S S S P:x P:y S P:z S S S S S S S S S P:z -6.626 2.536 -6.626 2.536 4.695 -6.626 2.536 -5.836 4.695 -5.426 -6.626 4.695 -6.626 1.301 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 1.00 0.00 1.00 0.00 0.00 1.00 0.00 2.00 0.00 0.67 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 196 196 214 214 166 363 270 10 127 95 377 136 355 10 388 371 270 400 351 279 312 106 H H H H C H H W C C H C H W H H H H H H H C 1.777 0.00 806 A 2.65 2.11 1.92 1.78 1.53 1.48 -1.46 1.36 1.35 1.33 1.17 1.17 1.12 -1.09 1 1 1 2 2 1 2 1 1 2 1 1 1 2 S S S S S P:y P:z P:z S S P:y S S P:y -6.626 -6.626 -6.626 2.536 2.536 -7.230 4.695 -7.230 -6.626 2.536 -5.426 -6.626 -6.626 4.695 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 203 240 205 203 240 87 124 84 388 205 108 312 242 121 H H H H H N C N H H C H H C 1.790 0.00 807 A 5.55 4.90 4.34 2.38 2.33 2.30 2.07 2.03 1.98 1.91 -1.84 1.59 1.53 -1.47 -1.45 1.45 -1.42 -1.39 1.38 1.35 1.35 1.33 1.30 1.27 1.25 -1.20 1.20 1.14 -1.13 1.08 1.01 -1.01 1 1 2 1 1 1 2 1 1 2 2 1 2 2 2 1 2 2 2 1 2 1 1 1 1 2 1 1 2 2 2 2 S S S S P:x S S P:y S S P:y P:y S P:x P:y P:y P:x P:y S P:y S S S S P:y P:y S S P:y S S P:x -6.626 -6.626 2.536 -6.626 -5.426 -6.626 2.536 -5.426 -6.626 2.536 4.695 -7.230 2.536 4.695 4.695 -5.426 4.695 4.695 2.536 -5.426 2.536 -6.626 -6.626 -6.626 -5.426 4.695 -6.626 -13.915 4.695 2.536 2.536 4.695 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 0.67 0.00 1.00 2.00 0.00 0.00 0.00 0.00 256 254 256 241 99 264 199 99 263 264 99 84 263 127 114 120 114 121 200 97 241 257 249 244 95 98 240 99 142 257 240 115 H H H H C H H C H H C N H C C C C C H C H H H H C C H C C H H C 1.802 0.00 808 A 2.85 2.63 2.15 1.87 1.85 1.63 1.63 1.52 1.51 1.39 1.36 1.35 -1.27 1.27 1.17 1.16 1.13 1.13 1.11 1.10 1.08 -1.05 1.05 1.04 1.01 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 3 1 2 1 2 2 1 1 1 S S P:x S S S S S S S S S P:y P:y S P:z S S S P:z S P:y P:x S S -6.626 -6.626 -7.230 -6.626 2.536 2.536 -6.626 -6.626 -6.626 -5.836 -6.626 -6.626 4.695 -5.426 -6.626 -5.426 1.301 -6.626 2.536 -5.426 2.536 4.695 -5.426 -6.626 -6.626 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 0.67 1.00 0.67 0.00 1.00 0.00 0.67 0.00 0.00 0.67 1.00 1.00 208 282 86 350 215 270 342 270 343 10 215 339 172 111 331 111 10 196 196 105 219 162 110 219 336 H H N H H H H H H W H H C C H C W H H C H C C H H 1.804 0.00 809 A 6.25 3.08 2.48 2.38 2.17 2.17 2.10 2.09 1.94 1.60 1.54 -1.48 1.41 1.40 1.36 1.32 1.23 1.15 1.15 1.13 1.11 -1.07 1.04 -1.01 1.01 1.00 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 2 2 1 1 S S S S S P:z S S S P:y P:y P:z S P:x S S S S S S S S S P:y P:x P:x -6.626 -6.626 -6.626 -6.626 -6.626 -5.426 -6.626 -6.626 2.536 -7.230 -5.426 4.695 -6.626 -5.426 -6.626 -6.626 2.536 -6.626 2.536 -6.626 -6.626 2.536 -5.836 4.695 -7.230 -5.426 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 1.00 0.67 0.00 1.00 0.67 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 2.00 0.00 1.00 0.67 332 300 330 220 234 101 240 327 293 85 100 152 293 110 233 307 234 304 240 333 229 326 16 142 87 152 H H H H H C H H H N C C H C H H H H H H H H W C N C 1.832 0.00 810 A 3.69 2.49 2.21 1.98 1.90 1.79 1.76 1.74 1.70 1.58 1.51 -1.50 1.42 1.37 1.35 1.28 1.27 1.25 1.19 1.19 1.18 1.18 1.18 -1.10 1.09 1.03 1 2 1 3 1 1 1 1 1 2 2 2 1 1 1 2 2 1 1 2 1 2 1 2 2 1 S S P:z S S S S S P:y S S P:z S S S S S S S S S S S P:z S S -6.626 -5.836 -7.230 1.301 -6.626 -6.626 -6.626 -6.626 -5.426 2.536 2.536 4.695 -6.626 -6.626 -6.626 2.536 2.536 -6.626 -6.626 2.536 -6.626 2.536 -6.626 7.792 2.536 -6.626 1.00 2.00 1.00 0.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 190 11 84 11 203 379 383 390 97 190 368 169 198 366 371 366 390 387 187 398 368 400 400 84 203 346 H W N W H H H H C H H C H H H H H H H H H H H N H H 1.840 0.00 811 A 4.49 3.04 2.78 2.62 2.31 2.23 2.06 2.05 -2.00 1.80 1.66 1.64 -1.58 1.41 1.39 1.24 1.22 -1.20 -1.19 -1.11 1.08 1.05 1.04 1.03 1.01 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 2 2 1 2 2 1 1 S S S S S S P:y P:x P:z S S S P:x S P:z S S P:x P:z P:y S S S S S -6.626 -6.626 2.536 -6.626 -6.626 -6.626 -5.426 -7.230 4.695 -6.626 -6.626 -6.626 4.695 -6.626 -5.426 -6.626 2.536 7.792 4.695 4.695 -6.626 2.536 2.536 -6.626 -6.626 1.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.67 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 390 383 390 242 379 378 90 83 180 395 387 388 176 199 89 190 242 83 177 118 203 400 370 376 400 H H H H H H C N C H H H C H C H H N C C H H H H H 1.867 0.00 812 A 4.05 2.95 2.88 2.81 2.39 2.35 2.21 -2.14 1.95 1.78 1.76 1.74 1.55 1.51 -1.49 1.46 1.46 -1.38 1.31 1.21 1.17 1.16 1.15 1.14 -1.13 1.10 1.07 1.06 1.04 1.03 1 2 1 1 2 1 1 2 1 1 2 2 2 2 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 3 S S S S S P:x S P:z S S S S S S P:z S S P:x S S S P:y S S P:y S P:z P:z S S -6.626 2.536 -6.626 -6.626 2.536 -5.426 -6.626 4.695 -6.626 -6.626 2.536 -5.836 2.536 -5.836 4.695 -6.626 -6.626 4.695 -5.836 -6.626 -6.626 -5.426 2.536 -6.626 4.695 -6.626 -5.426 -7.230 -6.626 1.301 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 2.00 0.00 2.00 0.00 1.00 1.00 0.00 2.00 1.00 1.00 0.67 0.00 1.00 0.00 1.00 0.67 1.00 1.00 0.00 390 236 300 387 390 103 395 180 242 236 387 3 311 12 174 235 311 180 11 374 332 100 395 391 180 376 89 85 241 12 H H H H H C H C H H H W H W C H H C W H H C H H C H C N H W 1.870 0.00 813 A 2.96 2.08 1.91 1.80 1.76 1.71 1.70 1.67 1.61 1.59 1.46 1.45 1.40 1.32 1.31 1.28 1.28 1.27 1.18 -1.16 1.16 -1.16 1.16 1.13 1.09 -1.09 1.09 1.05 1.01 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 1 2 2 1 1 1 S S S S S S S S S S P:z S P:y S S S S S S P:y S S S S S P:x P:z P:z S -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 -6.626 -6.626 -5.426 2.536 -5.426 2.536 -6.626 -6.626 -6.626 -6.626 -6.626 4.695 2.536 2.536 -6.626 -6.626 2.536 4.695 -7.230 -7.230 -13.915 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 242 336 264 339 226 331 327 264 351 377 111 225 111 242 338 203 299 333 226 111 337 336 249 204 219 149 84 87 108 H H H H H H H H H H C H C H H H H H H C H H H H H C N N C 1.883 0.00 814 A 4.26 2.18 2.15 2.15 1.83 1.68 1.66 1.48 1.47 1.46 -1.40 1.29 1.28 1.27 1.25 1.25 1.24 -1.21 1.21 1.20 1.17 1.06 -1.04 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 2 S S S S S S S S S S P:y S S S P:x P:z S P:z P:y P:x S S P:z -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 4.695 -6.626 -6.626 -6.626 -5.426 -5.426 -6.626 4.695 -5.426 -7.230 -6.626 -5.836 4.695 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 0.67 1.00 1.00 2.00 0.00 190 343 349 188 346 216 343 357 390 319 169 319 306 242 110 105 195 169 169 87 353 5 105 H H H H H H H H H H C H H H C C H C C N H W C 1.892 0.00 815 A 4.14 3.94 3.47 -2.83 2.63 2.23 1.85 -1.71 1.63 1.59 1.57 1.48 1.45 1.40 1.37 -1.35 -1.31 1.28 1.28 1.27 1.24 1.22 1.22 -1.17 -1.11 1.11 1.11 1.11 1.06 1.04 1.02 -1.01 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 2 2 2 1 2 1 1 2 1 2 S S S P:z S P:z P:z P:y P:y S S S P:z S S P:y P:x S S S S S S P:z P:x S S P:z S S S P:y -6.626 -6.626 -6.626 4.695 -6.626 -7.230 -5.426 4.695 -5.426 2.536 -6.626 -6.626 -5.426 -6.626 -6.626 4.695 4.695 -6.626 -6.626 2.536 -6.626 -6.626 2.536 4.695 4.695 -6.626 2.536 -5.426 -6.626 2.536 -6.626 4.695 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.67 0.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 0.00 242 363 190 168 336 84 168 118 97 242 249 306 169 267 199 97 114 198 234 363 362 216 226 133 149 188 216 99 211 225 255 169 H H H C H N C C C H H H C H H C C H H H H H H C C H H C H H H C 1.901 0.00 816 A 4.04 2.51 2.41 2.21 2.01 1.95 1.81 1.68 1.64 1.56 1.50 -1.49 -1.47 1.45 1.43 -1.34 1.33 -1.28 1.14 1.10 1.09 1.07 1.07 1.07 1.04 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 2 1 1 1 1 1 2 S P:y S S P:z S S S S S S P:y P:y S S S S P:x S S S P:y S S S -6.626 -7.230 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -13.915 -6.626 2.536 4.695 4.695 -6.626 -6.626 11.654 2.536 4.695 2.536 -6.626 -6.626 -5.426 -6.626 -6.626 2.536 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 0.00 306 85 237 216 101 234 314 239 100 242 234 145 130 217 302 100 216 142 237 205 210 108 390 241 241 H N H H C H H H C H H C C H H C H C H H H C H H H 1.913 0.00 817 A 4.38 4.20 4.11 3.95 -3.53 3.21 3.16 -3.14 -3.08 2.62 2.45 2.26 1.89 1.85 1.74 1.62 1.60 1.55 1.49 1.40 1.39 -1.36 1.33 -1.22 -1.15 -1.15 1.11 1.10 1.09 1.08 1.01 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 2 1 2 2 2 1 S S S S P:z P:z S P:y P:z S S P:z S S S S S S S S S P:x S S P:z P:x P:y S S P:x S -6.626 -6.626 -6.626 -6.626 4.695 -5.426 -6.626 4.695 4.695 -6.626 -6.626 -5.426 -6.626 -6.626 -6.626 -6.626 -6.626 2.536 -6.626 -6.626 2.536 4.695 2.536 2.536 4.695 4.695 -5.426 2.536 2.536 4.695 -6.626 1.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 0.00 0.00 1.00 189 190 377 363 169 169 362 172 168 388 342 168 343 386 400 391 395 343 397 389 189 177 388 396 178 169 177 342 397 178 186 H H H H C C H C C H H C H H H H H H H H H C H H C C C H H C H 1.937 0.00 818 A 6.45 5.64 2.76 2.52 2.49 2.00 1.54 -1.53 -1.50 1.26 1.21 1.17 1.16 1.12 1.03 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 S S P:x P:x S S D:xy P:z P:x P:y S S S D:xy D:yz 2.536 -6.626 -7.230 -5.426 -6.626 -6.626 -4.627 4.695 7.792 -5.426 2.536 -6.626 -6.626 -4.627 -4.627 0.00 1.00 1.00 0.67 1.00 1.00 0.80 0.00 0.00 0.67 0.00 1.00 1.00 0.80 0.80 319 319 87 110 390 351 4 180 87 108 185 187 185 6 3 H H N C H H W C N C H H H W W 1.953 0.00 819 A 2.82 2.60 -2.55 1.85 1.65 1.57 1.45 1.37 1.35 1.35 1.32 1.30 1.30 1.26 1.18 1.16 1.08 -1.05 -1.04 1.02 1.02 1.02 1.02 1 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 2 2 2 1 1 1 1 S P:y P:y P:y S S S S S S S S S P:x S P:z S P:z P:z S S S P:x -6.626 -5.426 4.695 -7.230 -6.626 -6.626 -6.626 -6.626 -5.836 2.536 2.536 -6.626 2.536 -7.230 -6.626 -5.426 2.536 4.695 4.695 -6.626 -6.626 -6.626 -5.426 1.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 2.00 0.00 0.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 1.00 1.00 0.67 342 95 172 88 368 280 366 343 15 368 342 198 366 87 208 96 273 184 183 336 186 194 110 H C C N H H H H W H H H H N H C H C C H H H C 1.990 0.00 820 A 3.66 2.55 2.43 2.23 2.05 1.90 -1.85 1.79 1.75 -1.67 1.62 1.49 1.45 1.44 1.42 1.41 -1.19 1.17 1.17 1.05 -1.05 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 2 1 1 1 2 S S S S S S P:z S S P:z S P:z P:z S S S P:z S S S P:y -6.626 -6.626 2.536 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 4.695 -6.626 -7.230 -5.426 2.536 -6.626 2.536 4.695 -6.626 -6.626 -6.626 4.695 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 205 319 319 190 204 338 169 189 267 124 362 84 169 205 203 204 168 201 266 363 121 H H H H H H C H H C H N C H H H C H H H C 1.998 0.00 821 A 5.25 4.40 4.03 -3.87 3.01 2.62 2.48 2.44 2.32 1.58 1.37 -1.36 1.30 1.28 1.27 1.25 1.23 1.23 1.19 1.19 1.18 1.15 1.04 -1.02 1.01 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 S S S P:y P:z S S P:y P:z S S P:x P:x S P:z S S S P:x S S S P:z P:z P:x -6.626 -6.626 -6.626 4.695 -7.230 -6.626 -6.626 -5.426 -5.426 -6.626 -6.626 4.695 -5.426 -6.626 -5.426 -6.626 -13.915 2.536 -5.426 -6.626 -6.626 2.536 -5.426 7.792 -5.426 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 0.00 0.67 1.00 0.67 1.00 2.00 0.00 0.67 1.00 1.00 0.00 0.67 0.00 0.67 188 190 363 169 88 359 208 169 96 278 216 129 96 207 94 193 96 188 112 280 217 216 168 88 107 H H H C N H H C C H H C C H C H C H C H H H C N C 2.011 0.00 822 A 2.37 2.30 2.29 1.67 1.59 1.55 1.38 -1.37 1.25 -1.22 1.22 -1.13 1.13 1.06 1.04 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 P:z S P:z P:z S S S P:y S P:x S P:z S P:z S -5.426 -6.626 -7.230 -7.230 -6.626 -6.626 -6.626 4.695 -6.626 4.695 -6.626 4.695 -6.626 -5.426 -6.626 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.67 1.00 96 190 86 88 211 210 359 172 390 133 391 180 342 106 193 C H N N H H H C H C H C H C H 2.013 0.00 823 A 2.14 1.80 1.74 1.73 -1.65 1.42 1.40 -1.36 1.36 1.35 1.33 1.30 -1.30 1.24 1.19 1.18 1.10 1.10 1.07 1.01 1.00 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 3 S S S S P:z S S P:y S S S S P:x S S S S S S S S -5.836 -6.626 -6.626 2.536 4.695 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 4.695 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 1.301 2.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 12 190 235 190 169 351 282 139 204 362 301 234 133 205 242 264 187 238 189 210 12 W H H H C H H C H H H H C H H H H H H H W 2.035 0.00 824 A 1.77 1.71 1.50 1.49 1.39 1.30 1.24 1.22 1.22 -1.17 -1.16 1.11 1.10 1.10 1.05 1.05 1.04 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 P:x S S S S S S S D:x2-y2 P:z P:y S S S S S P:y -7.230 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -6.626 -4.627 4.695 4.695 -6.626 -6.626 2.536 -6.626 2.536 -5.426 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.80 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 85 296 352 262 254 235 363 270 20 147 172 234 306 306 215 343 97 N H H H H H H H W C C H H H H H C