AMS 2021.106 r99350 2021-12-03 2024-03-21T16:59:44.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 3320.485664 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496.546714 496.947890 497.154717 497.541722 497.729115 497.919578 498.034358 498.191057 498.247259 498.309629 498.632899 498.686289 500.293330 500.413091 500.634759 501.019621 501.460090 501.709716 502.019640 502.212777 502.486134 502.535058 502.639988 502.838275 503.178455 503.246831 504.053259 516.956327 519.788805 520.874796 521.053845 521.732525 523.042651 523.369335 524.284464 526.733419 529.682636 1494.508896 1497.075771 1498.515999 1500.198613 1504.128169 1506.588308 1507.992210 1512.507432 1513.082012 1513.807882 1517.595640 1519.655314 1522.073000 1525.382459 1526.650278 1528.190345 1533.816331 1535.067111 1535.626058 1538.461591 1547.832148 1549.430711 1551.626991 1551.961404 1554.409223 1555.133522 1556.258199 1557.615313 1558.391593 1561.608289 1562.260912 1563.555820 1577.109011 1579.916902 1581.645076 1582.776380 1583.003594 1584.412770 1587.370306 1589.477380 1589.966804 1591.274939 1592.068296 1593.391476 1596.608586 1597.914409 1598.608663 1599.068058 1610.470214 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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 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 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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10 9 34 40 O O O O O O O O O O O O O O O W W O O -24.732 2.00 471 A 51.07 7.28 5.76 5.40 4.60 3.74 3.50 3.35 2.79 2.07 1.67 1.24 1.07 1.07 2 2 2 3 2 2 2 2 2 2 2 2 4 2 S S S D:z2 S S S S S S S S P:z S -27.198 -27.198 -27.198 -4.382 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -46.382 -27.198 2.00 2.00 2.00 0.80 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 38 42 12 10 36 41 35 23 25 29 21 22 10 31 O O O W O O O O O O O O W O -24.670 2.00 472 A 18.96 15.48 15.03 14.39 10.60 10.48 1.70 1.60 1.38 1.24 1.03 1.00 2 2 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 30 29 32 31 28 27 21 25 37 23 26 24 O O O O O O O O O O O O -24.657 2.00 473 A 18.39 16.75 12.61 10.92 10.83 9.89 4.30 2.20 1.81 1.25 2 2 2 2 2 2 2 2 2 2 S S S S S S S S S S -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 -27.198 2.00 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1 3 1 S S S S S S S S S S S S P:x P:z P:z P:x P:z P:x P:z S S -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -7.353 5.519 -7.353 -5.048 -5.048 5.519 -5.048 11.266 -6.581 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.00 1.00 0.67 0.67 0.00 0.67 0.00 1.00 211 215 207 219 92 91 99 100 210 84 83 214 188 207 188 215 207 207 219 211 109 C C C C H H H H C H H C N C N C C C C C H -23.790 2.00 478 A 25.71 19.62 13.09 5.84 4.73 4.45 3.81 3.68 2.83 2.71 -2.36 2.09 1.79 1.68 1.52 1.36 1.34 1.23 1.16 1.08 -1.06 2 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 3 S S S S S S S S S P:x P:x S P:x P:z S S S S P:y S S -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 5.519 -6.581 -5.048 -5.048 -6.581 -15.871 -15.871 -6.581 -5.048 -15.871 11.266 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.67 0.67 1.00 2.00 2.00 1.00 0.67 2.00 0.00 197 201 193 205 59 60 67 68 51 187 193 52 201 197 78 192 196 79 205 191 197 C C C C H H H H H N C H C C H C C H C C C -23.786 2.00 479 A 25.49 19.43 12.96 5.82 4.72 4.46 3.78 3.65 2.71 2.17 1.84 -1.83 1.51 1.51 1.46 1.44 1.40 1.35 1.32 1.21 -1.06 2 2 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 3 S S S S S S S S S S P:z P:z S S P:y S P:y S P:z S S -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 5.519 -6.581 -15.871 -5.048 -15.871 -7.353 -15.871 -5.048 -6.581 11.266 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 2.00 0.67 2.00 1.00 2.00 0.67 1.00 0.00 245 249 241 253 167 168 175 176 159 160 190 241 186 244 245 240 190 239 249 45 245 C C C C H H H H H H N C H C C C N C C H C -23.758 2.00 480 A 25.99 20.32 12.49 6.36 4.54 4.34 4.02 3.54 2.32 -2.11 2.08 1.68 1.67 1.60 1.42 1.28 1.28 1.21 1.11 -1.04 1.01 2 2 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 3 1 S S S S S S S S S P:z S S S P:x P:x S P:z P:z S S P:y -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -15.871 -6.581 -7.353 -5.048 -6.581 -7.353 -5.048 -6.581 11.266 -5.048 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 0.00 0.67 228 232 224 236 129 130 137 138 121 224 122 225 146 189 236 147 189 224 148 228 232 C C C C H H H H H C H C H N C H N C H C C -23.324 2.00 481 A 18.35 12.25 11.19 10.47 7.83 6.89 3.41 3.37 3.27 3.19 2.43 2.26 2.13 -2.05 1.96 1.92 1.77 1.64 1.35 1.26 1.05 -1.01 -1.00 2 2 2 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 S S S S S S S P:y S S S S S P:y S S P:x S S S P:x P:x P:y -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -5.048 5.519 5.519 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 0.00 1.00 2.00 1.00 1.00 1.00 1.00 0.67 0.00 0.00 230 227 234 226 223 231 134 189 133 238 127 128 141 226 125 235 189 142 120 136 234 223 223 C C C C C C H N H C H H H C H C N H H H C C C -23.214 2.00 482 A 15.71 14.05 7.49 7.18 5.42 4.31 4.20 4.19 3.42 3.32 3.29 2.96 2.33 2.13 1.93 1.88 1.77 1.76 1.73 1.32 1.16 2 2 2 2 2 2 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 S S S S S S S S S S S P:z P:y S P:x S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -15.871 -7.353 -7.353 -6.581 -7.353 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 209 213 212 217 214 210 87 208 216 88 218 188 188 96 188 89 94 221 93 104 103 C C C C C C H C C H C N N H N H H C H H H -23.180 2.00 483 A 20.45 12.48 11.43 10.15 7.39 4.58 4.29 4.09 3.77 2.94 2.63 2.18 2.16 1.93 -1.79 1.48 1.13 1.11 -1.02 2 2 2 2 2 2 1 1 1 2 1 1 1 1 2 1 1 2 2 S S S S S S P:z S S S S S S S P:z S S S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -15.871 5.519 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 0.00 1.00 1.00 2.00 0.00 198 194 202 195 191 199 187 61 62 206 54 56 70 55 194 47 69 203 191 C C C C C C N H H C H H H H C H H C C -23.153 2.00 484 A 12.60 12.41 11.26 10.86 8.27 7.12 3.76 3.35 2.83 2.50 2.36 2.17 1.95 1.76 1.76 1.66 1.58 1.45 1.20 1.18 1.03 2 2 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 S S S S S S P:y S S S S P:z S S S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -7.353 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 2.00 2.00 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 1.00 1.00 1.00 2.00 1.00 1.00 214 212 210 208 218 216 188 90 86 89 93 188 220 106 222 105 94 101 215 97 98 C C C C C C N H H H H N C H C H H H C H H -23.147 2.00 485 A 16.62 12.61 10.73 8.44 8.15 6.35 3.94 3.62 2.95 2.38 2.37 2.27 2.12 1.78 1.67 1.57 1.46 -1.36 1.34 1.28 1.10 1.02 2 2 2 2 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 S S S S S S P:y S S S S S S P:z S S S P:y S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -15.871 -6.581 5.519 -15.871 -15.871 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 1.00 0.00 2.00 2.00 1.00 1.00 243 246 239 247 242 250 190 164 163 169 170 155 251 190 171 254 162 239 244 240 178 157 C C C C C C N H H H H H C N H C H C C C H H -23.100 2.00 486 A 13.56 10.31 8.05 7.38 6.03 5.68 5.21 4.90 3.48 3.37 2.60 2.44 2.40 1.94 1.81 1.80 1.65 1.51 1.42 1.35 1.14 1.12 2 2 2 2 2 2 2 2 2 1 1 2 1 1 1 2 1 2 1 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 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 2.00 1.00 2.00 1.00 1.00 1.00 1.00 229 225 233 227 231 230 223 234 226 189 131 237 124 120 132 235 139 238 125 127 136 140 C C C C C C C C C N H C H H H C H C H H H H -23.057 2.00 487 A 19.52 15.04 12.90 5.71 4.89 4.15 3.63 3.45 3.12 3.09 2.99 2.31 2.29 1.84 1.80 1.24 1.10 1.07 2 2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 S S S S S S S P:x S S S P:z S S S S S P:x -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 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 0.67 244 240 248 242 246 252 158 190 157 250 165 190 174 173 162 182 166 244 C C C C C C H N H C H N H H H H H C -23.029 2.00 488 A 20.00 16.32 13.13 4.11 3.75 3.54 3.08 2.82 2.56 2.54 2.52 2.35 2.08 2.06 1.73 1.69 1.55 1.41 1.35 1.31 1.23 1.20 1.13 1.12 2 2 2 2 1 1 2 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 S S S S S S S P:y S S S S P:z S S S S S S S P:y P:x S P:z -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -7.353 -6.581 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -7.353 -6.581 -5.048 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 2.00 2.00 1.00 1.00 0.67 1.00 1.00 0.67 196 192 200 204 49 50 191 187 194 195 66 58 187 57 198 65 199 202 47 74 196 187 54 200 C C C C H H C N C C H H N H C H C C H H C N H C -22.760 2.00 489 A 12.61 10.47 8.45 7.82 5.16 4.31 4.31 3.64 3.24 2.54 2.50 2.47 2.27 2.18 2.07 1.72 1.64 1.54 1.36 -1.32 1.25 1.20 1.19 1.09 1.06 2 2 2 2 2 2 2 2 2 2 1 1 2 1 2 1 1 1 2 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -21.259 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 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 2.00 1.00 1.00 1.00 2.00 0.00 1.00 1.00 1.00 1.00 1.00 229 233 231 227 234 225 230 237 235 232 131 132 189 139 238 128 136 127 236 123 124 140 133 135 141 C C C C C C C C C C H H N H C H H H C H H H H H H -22.725 2.00 490 A 11.22 8.03 7.28 6.18 5.89 5.39 4.81 3.54 2.84 2.68 2.57 2.29 2.12 1.97 1.82 1.50 1.47 1.47 1.47 1.45 1.35 1.31 1.28 1.26 1.25 1.20 1.17 1.16 -1.08 1.06 -1.01 2 2 2 2 2 2 2 2 1 2 2 2 2 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 S S S S S S S S S S S S S S P:x S S S S P:x S S S S S S S S P:x P:z S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -15.871 -21.259 -15.871 -7.353 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 -5.048 3.073 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 2.00 2.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.00 0.67 0.00 213 217 212 216 214 218 215 209 96 219 208 221 188 220 188 104 93 222 94 209 103 97 207 95 211 101 105 106 209 210 85 C C C C C C C C H C C C N C N H H C H C H H C H C H H H C C H -22.658 2.00 491 A 10.14 9.45 8.71 8.23 3.06 2.86 2.75 2.72 2.62 2.58 2.56 2.23 2.02 1.94 1.84 1.79 1.78 1.75 1.70 1.51 1.37 2 2 2 2 2 2 2 2 2 2 2 1 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -6.581 -21.259 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -15.871 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 2.00 1.00 2.00 1.00 2.00 243 246 247 250 249 251 244 239 254 248 242 163 164 190 170 169 195 171 253 178 199 C C C C C C C C C C C H H N H H C H C H C -22.656 2.00 492 A 13.95 10.78 5.65 5.47 4.46 3.39 3.18 3.10 3.09 2.92 2.65 2.04 1.93 1.93 1.76 1.31 1.27 -1.26 1.18 1.16 1.11 1.10 1.10 1.08 1.02 1.01 2 2 2 2 2 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 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 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -21.259 -15.871 -15.871 -6.581 -15.871 3.073 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -7.353 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 2.00 0.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 195 199 202 198 191 203 196 201 55 200 56 63 187 206 205 62 243 48 246 64 247 61 70 204 250 187 C C C C C C C C H C H H N C C H C H C H C H H C C N -21.702 2.00 493 A 14.90 14.30 11.26 6.98 4.36 4.06 3.68 3.57 3.37 3.06 2.76 2.27 2.18 1.86 1.82 1.70 1.55 1.42 -1.12 1.11 1.07 1.05 1.05 2 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 2 2 1 2 2 S S S P:x S S S S P:y S S S S S P:z S S P:x P:x S S S S -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -15.871 -15.871 -5.048 5.519 -15.871 -6.581 -15.871 -15.871 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 2.00 0.67 2.00 2.00 0.67 0.00 2.00 1.00 2.00 2.00 224 236 232 189 148 121 122 147 189 137 146 138 226 223 228 231 235 232 232 228 119 234 238 C C C N H H H H N H H H C C C C C C C C H C C -21.660 2.00 494 A 15.13 13.85 9.85 4.83 4.59 4.25 3.83 3.60 3.51 2.60 2.38 2.07 1.97 1.91 1.90 1.89 -1.53 1.50 1.48 1.44 1.43 1.28 1.12 -1.09 -1.03 1.02 2 2 2 1 1 1 1 1 1 2 2 2 1 1 1 1 2 2 2 2 1 2 2 2 2 2 S S S P:x S S S S S S S S P:z P:z S S P:z S S S P:y S S P:z P:x S -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -15.871 -5.048 -5.048 -6.581 -6.581 5.519 -15.871 -15.871 -15.871 -7.353 -15.871 -21.259 5.519 5.519 -15.871 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 0.67 1.00 1.00 0.00 2.00 2.00 2.00 1.00 2.00 2.00 0.00 0.00 2.00 219 207 215 188 108 83 84 107 109 218 216 217 215 211 100 99 211 208 220 222 188 211 188 215 211 221 C C C N H H H H H C C C C C H H C C C C N C N C C C -21.621 2.00 495 A 9.41 8.56 6.70 5.57 4.98 3.94 2.88 2.55 2.37 2.29 2.24 1.96 1.86 1.84 1.70 1.69 1.44 1.41 1.34 1.30 1.24 1.15 1.10 1.08 1.07 1.06 1.06 1.06 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 S S S S S S S P:y S P:x S S S S S S P:y S S S S S S S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -5.048 -6.581 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 1.00 1.00 1.00 2.00 2.00 1.00 2.00 1.00 2.00 0.67 1.00 205 193 201 253 241 249 77 187 79 187 51 52 78 67 185 202 190 45 68 159 206 197 186 194 175 200 201 160 C C C C C C H N H N H H H H H C N H H H C C H C H C C H -21.619 2.00 496 A 9.58 8.56 6.77 5.48 4.97 3.89 2.92 2.43 2.42 2.23 1.90 1.85 1.84 1.68 1.53 1.45 1.38 1.35 1.35 1.30 1.22 1.22 1.21 1.20 1.13 1.08 1.08 1.06 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 S S S S S S S P:y S S S S S S P:x P:y S P:x S S S P:z S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -7.353 -6.581 -7.353 -6.581 -6.581 -15.871 -7.353 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 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 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 253 241 249 205 193 201 185 190 45 159 186 160 175 77 190 187 79 187 176 51 250 190 245 248 52 247 78 67 C C C C C C H N H H H H H H N N H N H H C N C C H C H H -21.273 2.00 497 A 14.36 11.34 10.17 5.23 4.28 4.09 3.98 3.52 3.48 3.41 3.02 2.71 1.86 1.80 1.79 1.79 1.70 1.69 1.60 1.51 1.38 -1.35 1.33 1.13 1.13 1.12 -1.01 -1.01 2 2 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 2 S S S S S S P:x S P:y S S S S S S P:y P:y S S P:z S P:y S S S S P:x P:y -15.871 -15.871 -15.871 -15.871 -6.581 -15.871 -7.353 -6.581 -7.353 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -6.581 -7.353 -15.871 5.519 -6.581 -15.871 -6.581 -6.581 5.519 5.519 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 0.00 1.00 2.00 1.00 1.00 0.00 0.00 238 226 234 235 152 231 189 154 189 153 125 223 141 225 126 230 234 142 144 189 233 230 145 237 143 124 230 234 C C C C H C N H N H H C H C H C C H H N C C H C H H C C -21.238 2.00 498 A 12.58 10.24 10.18 7.34 4.50 4.08 3.63 3.60 3.51 3.34 2.89 2.72 2.50 2.28 2.15 1.78 1.74 -1.71 1.47 1.34 1.24 1.07 1.06 2 2 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 S S S P:z S S S S S P:y S S S S S S S P:z P:z S S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 5.519 -5.048 -15.871 -6.581 -15.871 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.00 0.67 2.00 1.00 2.00 1.00 218 210 222 188 216 208 89 220 90 188 116 106 105 217 117 86 118 214 214 221 101 209 88 C C C N C C H C H N H H H C H H H C C C H C H -21.213 2.00 499 A 12.70 11.91 10.77 9.10 3.46 3.24 2.91 2.90 2.76 2.73 2.56 2.48 2.38 1.79 1.75 1.70 1.67 1.57 1.56 1.54 1.05 1.03 2 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 2 2 2 1 S S S P:x S S S S S S S S S S S P:z S S S S S P:z -15.871 -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -7.353 -6.581 -6.581 -15.871 -15.871 -15.871 -5.048 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 2.00 2.00 1.00 1.00 1.00 2.00 2.00 2.00 0.67 248 252 240 190 184 157 158 183 173 242 239 174 182 251 247 190 155 162 254 250 200 244 C C C N H H H H H C C H H C C N H H C C C C -21.206 2.00 500 A 12.30 11.55 9.96 7.57 4.80 3.37 3.31 3.05 3.01 2.87 2.60 2.49 2.46 2.39 2.38 2.00 1.53 1.18 1.18 1.12 1.12 1.11 1.03 2 2 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 S S S P:y S S S S S S S S S S S P:x P:z S S P:x S S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -7.353 -6.581 -15.871 -5.048 -15.871 -6.581 -15.871 2.00 2.00 2.00 1.00 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 2.00 0.67 2.00 1.00 2.00 200 204 192 187 194 206 76 202 50 75 49 65 66 54 74 187 187 53 191 196 248 47 252 C C C N C C H C H H H H H H H N N H C C C H C -21.135 2.00 501 A 10.41 10.07 8.63 8.00 7.26 7.16 5.16 3.90 2.98 2.67 2.65 2.49 2.35 2.07 1.89 1.70 1.69 1.67 -1.40 1.25 1.23 1.09 1.04 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 S S S S S P:z S S S S S S P:y S S S P:z S P:z S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 -15.871 -6.581 -6.581 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 0.67 1.00 0.00 1.00 2.00 1.00 1.00 237 233 223 235 225 189 231 120 149 151 139 144 189 145 150 143 229 140 229 119 236 124 123 C C C C C N C H H H H H N H H H C H C H C H H -21.034 2.00 502 A 10.58 9.85 9.61 7.76 7.14 7.03 6.01 3.00 2.78 2.65 2.46 2.43 2.18 1.92 1.86 1.60 1.48 1.42 1.39 1.30 1.26 -1.13 1.01 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 S S S S S P:z S S S S S S S S S S P:z P:z S P:x S P:z P:z -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -7.353 -6.581 5.519 -5.048 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 0.67 0.67 1.00 1.00 1.00 0.00 0.67 203 199 206 202 191 187 194 72 80 71 73 81 82 63 47 70 195 198 54 187 64 195 202 C C C C C N C H H H H H H H H H C C H N H C C -21.020 2.00 503 A 11.65 9.10 9.01 8.75 7.65 6.54 5.70 2.98 2.89 2.54 2.40 2.34 2.32 2.31 1.92 1.77 1.70 1.69 1.56 1.54 -1.37 1.31 1.31 1.27 1.19 -1.04 2 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 S S S S S P:y S S S S S S S S P:x S P:y S S P:x P:y P:z S S S P:x -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -5.048 5.519 -7.353 -6.581 -6.581 -6.581 5.519 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 0.67 1.00 1.00 0.67 0.00 1.00 1.00 1.00 1.00 0.00 217 220 216 221 209 188 208 87 103 112 113 101 111 104 188 110 212 114 115 213 212 188 102 85 88 213 C C C C C N C H H H H H H H N H C H H C C N H H H C -21.007 2.00 504 A 11.48 10.05 9.96 8.61 7.92 6.12 4.25 4.15 3.36 2.91 2.83 2.49 2.48 2.45 2.12 2.00 1.78 1.53 1.25 1.23 1.22 -1.15 1.02 -1.02 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 S S S S S S P:y P:z S S S S S S S S S P:y S P:z S P:y S P:z -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 5.519 -6.581 5.519 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 0.67 1.00 0.67 1.00 0.00 1.00 0.00 254 251 250 247 242 239 190 190 43 46 180 44 181 179 162 178 171 246 155 243 177 246 172 243 C C C C C C N N H H H H H H H H H C H C H C H C -20.281 2.00 505 A 8.81 5.54 4.77 4.62 4.14 4.10 3.84 3.37 3.10 3.00 2.72 2.54 2.50 2.05 1.91 1.89 1.85 1.77 1.71 1.58 1.42 1.42 1.40 1.39 1.35 1.33 1.32 1.31 1.16 1.02 2 2 2 2 2 2 2 2 1 2 2 2 1 1 1 1 1 2 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 S P:x S S S S S S P:y S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 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 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 237 235 238 236 225 228 229 189 149 227 230 233 151 144 148 130 150 223 152 145 132 232 146 129 147 143 153 154 231 226 C C C C C C C N H C C C H H H H H C H H H C H H H H H H C C -20.228 2.00 506 A 7.24 6.84 6.53 4.42 4.26 4.13 2.89 2.87 2.85 2.38 2.26 2.24 2.23 2.16 2.06 2.06 1.97 1.89 1.70 1.60 1.54 1.52 1.49 1.42 1.38 1.18 1.18 1.17 1.09 1.08 1.04 1.04 1.03 2 2 2 2 2 2 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 1 S S S S 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 S P:z S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -6.581 -21.259 -6.581 -6.581 -15.871 -15.871 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -15.871 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 2.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 0.67 2.00 1.00 1.00 251 253 245 252 254 239 168 190 185 180 243 247 244 186 45 167 181 179 249 242 184 156 246 43 250 183 46 248 182 241 240 155 44 C C C C C C H N H H C C C H H H H H C C H H C H C H H C H C C H H -20.223 2.00 507 A 8.41 6.55 6.17 4.98 4.29 3.50 2.87 2.82 2.81 2.74 2.69 2.41 2.22 2.17 2.08 2.04 1.98 1.94 1.74 1.53 1.50 1.41 1.39 1.23 1.22 1.19 1.15 1.13 1.07 1.05 1.03 2 2 2 2 2 2 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 S S S S S S S S S S S S S S S S S S P:y S S S P:x P:x S S S S S S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 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 2.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 2.00 2.00 203 205 197 191 204 206 199 187 72 77 60 195 71 73 196 78 79 59 201 198 76 48 187 193 47 80 200 75 74 192 194 C C C C C C C N H H H C H H C H H H C C H H N C H H C H H C C -20.172 2.00 508 A 7.07 6.53 6.23 5.50 3.46 2.92 2.88 2.83 2.72 2.67 2.48 2.47 2.36 2.22 2.06 1.93 1.85 1.80 1.79 1.71 1.71 1.59 1.50 1.47 1.44 1.41 1.30 1.12 1.10 1.07 1.03 1.01 2 2 2 2 2 2 2 2 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 S S S S S S S S S S S S S S P:x S S S P:z S S S S S S P:z S P:z S P:x S S -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -15.871 -21.259 -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -7.353 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 -15.871 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 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 0.67 1.00 0.67 2.00 2.00 222 221 219 211 217 214 220 188 218 209 108 116 210 113 188 213 109 107 207 92 117 91 114 208 118 218 115 215 85 215 212 216 C C C C C C C N C C H H C H N C H H C H H H H C H C H C H C C C -19.646 2.00 509 A 8.85 8.72 6.22 4.36 4.17 3.94 3.93 3.89 3.87 3.82 3.63 3.43 3.36 3.04 2.90 2.57 2.26 1.99 1.91 1.58 1.52 1.48 1.41 1.17 1.17 1.16 1.13 -1.13 1.09 1.06 -1.04 -1.01 2 2 1 1 2 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 S S P:x S S S S S S S S S P:x S S S P:y P:z P:y S S S S P:x S S S P:x S P:y P:z P:z -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -5.048 5.519 5.519 2.00 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 0.00 0.00 228 236 189 130 230 146 148 224 238 227 235 122 232 129 147 121 189 224 226 152 133 144 127 223 153 154 145 232 134 231 228 224 C C N H C H H C C C C H C H H H N C C H H H H C H H H C H C C C -19.373 2.00 510 A 7.06 6.43 5.87 5.83 5.60 4.33 3.95 3.66 3.43 2.96 2.93 2.77 2.66 2.54 2.11 1.99 1.98 1.86 1.77 1.74 1.67 1.65 1.63 1.60 1.49 1.44 1.34 1.26 1.24 1.14 1.10 2 2 2 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 S S S P:y S S S S S S S S S S P:z P:y S S S S P:x S P:x S S P:z S P:z P:z S S -15.871 -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -7.353 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 205 206 198 187 197 193 52 78 77 195 203 60 80 79 194 201 81 82 56 201 197 59 187 62 51 202 61 191 201 67 72 C C C N C C H H H C C H H H C C H H H C C H N H H C H C C H H -19.366 2.00 511 A 6.99 6.06 5.45 5.22 4.16 4.09 3.80 3.73 3.64 3.50 3.41 2.88 2.65 2.50 2.49 2.35 2.06 1.84 1.78 1.76 1.66 1.56 1.51 1.43 1.38 1.29 1.27 1.25 1.15 1.13 1.12 1.11 1.10 1.05 1.01 2 2 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S S S S P:x S S S S S P:y S S S P:y S S P:y S S S P:z S S S P:y S P:y P:z S S P:z S S -15.871 -15.871 -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -6.581 -15.871 -6.581 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 2.00 2.00 2.00 2.00 2.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 253 254 245 246 241 190 160 243 186 251 185 190 168 45 43 249 164 46 239 249 44 167 245 159 170 180 250 163 242 241 175 169 242 179 181 C C C C C N H C H C H N H H H C H H C C H H C H H H C H C C H H C H H -19.339 2.00 512 A 9.79 9.52 4.66 4.02 3.91 3.84 3.74 3.58 3.45 3.22 3.15 2.89 2.56 2.52 2.38 2.37 1.95 1.90 1.89 1.88 1.70 1.44 1.41 1.38 1.30 1.21 1.08 -1.07 1.04 1.04 2 2 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 S S S S S P:x S S S S P:y S S S S S P:z P:z S S S P:y S P:y S S P:x P:z S S -15.871 -15.871 -15.871 -6.581 -6.581 -7.353 -15.871 -15.871 -6.581 -6.581 -7.353 -6.581 -6.581 -15.871 -6.581 -15.871 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 5.519 -15.871 -6.581 2.00 2.00 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.00 2.00 1.00 212 220 211 112 94 188 219 221 93 110 188 111 84 207 83 213 207 216 92 91 108 216 113 208 107 109 208 216 214 114 C C C H H N C C H H N H H C H C C C H H H C H C H H C C C H -19.079 2.00 513 A 14.24 13.42 5.94 5.28 5.03 4.45 4.31 4.25 4.13 2.90 2.80 1.83 1.75 1.52 1.40 1.35 1.34 1.32 -1.26 1.22 1.21 1.15 1.07 1.07 1.02 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 2 2 1 2 1 S S S S S P:x S S P:x S S P:y P:z P:z P:z S P:y S P:x S S S S S S -15.871 -15.871 -6.581 -6.581 -6.581 -7.353 -6.581 -6.581 -5.048 -15.871 -6.581 -5.048 -5.048 -7.353 -5.048 -15.871 -7.353 -6.581 5.519 -15.871 -15.871 -15.871 -6.581 -15.871 -6.581 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 2.00 1.00 0.67 0.67 1.00 0.67 2.00 1.00 1.00 0.00 2.00 2.00 2.00 1.00 2.00 1.00 244 252 184 182 166 190 165 183 248 241 159 240 240 190 248 243 190 158 248 240 251 253 167 245 157 C C H H H N H H C C H C C N C C N H C C C C H C H -19.062 2.00 514 A 14.54 13.61 6.00 5.51 5.31 4.57 4.26 4.05 2.91 2.85 2.80 2.77 2.63 -1.91 1.69 1.25 1.25 1.07 1.06 1.05 1.02 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 2 1 S S S S S P:y S S P:y S S P:x P:z P:y P:x S S S S S S -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -7.353 -15.871 -6.581 -5.048 -7.353 5.519 -7.353 -6.581 -15.871 -15.871 -15.871 -15.871 -6.581 2.00 2.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 2.00 1.00 0.67 1.00 0.00 1.00 1.00 2.00 2.00 2.00 2.00 1.00 196 204 76 58 74 200 75 57 187 193 51 192 187 200 187 50 195 205 192 203 59 C C H H H C H H N C H C N C N H C C C C H -18.929 2.00 515 A 11.46 10.73 8.38 5.04 4.72 4.71 3.95 3.63 3.57 2.93 2.43 2.15 2.03 1.98 1.97 1.93 1.30 -1.29 1.15 1.07 1.07 1.04 1.03 1.02 2 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 S S P:z S S S S S S S S S P:z P:y S P:x S P:x S P:z S S S S -15.871 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -15.871 -5.048 -5.048 -15.871 -5.048 -6.581 5.519 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 2.00 2.00 0.67 0.67 2.00 0.67 1.00 0.00 1.00 0.67 1.00 1.00 1.00 2.00 229 237 189 149 150 132 131 151 225 124 238 230 233 225 236 233 120 233 152 225 123 148 146 232 C C N H H H H H C H C C C C C C H C H C H H H C -18.737 2.00 516 A 11.68 10.77 5.57 4.98 4.88 4.88 4.07 3.81 3.79 3.36 3.26 3.22 2.92 2.79 2.57 2.47 1.96 1.64 1.61 1.60 -1.58 1.37 1.16 1.04 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 S S S S S P:z S P:y S S P:x S P:z S S S S S S S P:z S S P:z -15.871 -15.871 -6.581 -6.581 -6.581 -5.048 -15.871 -7.353 -6.581 -15.871 -5.048 -15.871 -7.353 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 5.519 -6.581 -15.871 -5.048 2.00 2.00 1.00 1.00 1.00 0.67 2.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.00 1.00 2.00 0.67 213 221 96 113 114 217 220 188 95 212 209 209 188 115 87 88 112 222 110 94 217 111 214 216 C C H H H C C N H C C C N H H H H C H H C H C C -18.589 2.00 517 A 9.02 8.75 6.33 5.56 4.15 4.11 3.26 3.22 2.84 2.80 2.78 2.72 2.57 2.51 2.49 2.47 2.36 1.68 1.55 1.37 1.33 1.28 1.24 1.09 1.05 2 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 S S S P:z S S P:z S S S S S S S S S P:z S P:x S S S S P:y S -15.871 -15.871 -15.871 -7.353 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -5.048 -15.871 -7.353 -15.871 -6.581 -15.871 -6.581 -7.353 -6.581 2.00 2.00 2.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 0.67 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 222 214 219 188 116 207 218 108 117 97 109 107 98 211 215 118 210 210 188 220 84 212 90 188 83 C C C N H C C H H H H H H C C H C C N C H C H N H -18.422 2.00 518 A 8.38 7.18 6.49 5.98 4.76 4.27 4.08 3.61 3.42 3.03 3.02 2.75 2.41 2.40 2.37 2.03 2.03 2.03 1.81 1.50 1.38 1.34 1.30 1.12 1.02 1.02 2 1 2 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 S P:y S S S S S S S S S P:x P:y S S S S S S S S S P:y S P:y S -15.871 -7.353 -15.871 -15.871 -15.871 -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 2.00 1.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 235 189 227 238 223 144 230 226 145 152 143 189 231 154 153 120 128 127 231 234 133 134 223 126 227 119 C N C C C H C C H H H N C H H H H H C C H H C H C H -18.250 2.00 519 A 8.08 7.19 6.97 6.05 5.57 3.76 3.76 3.67 3.59 3.26 2.92 2.91 2.77 2.62 2.27 2.25 1.90 1.89 1.81 1.75 1.30 1.14 1.13 1.08 1.04 2 2 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S S P:z S S S P:x S S S S S S S S S S P:z S P:z S S P:z P:z -15.871 -15.871 -15.871 -7.353 -15.871 -6.581 -15.871 -7.353 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -15.871 -6.581 -5.048 -5.048 2.00 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 2.00 1.00 0.67 0.67 203 206 195 187 198 72 194 187 80 191 73 71 81 82 55 56 54 62 199 61 202 202 47 191 194 C C C N C H C N H C H H H H H H H H C H C C H C C -18.230 2.00 520 A 7.90 7.57 6.72 6.41 6.30 3.71 3.67 3.62 3.41 3.26 2.94 2.93 2.85 2.64 2.10 2.05 2.03 1.96 1.75 1.56 1.52 1.43 1.20 1.14 1.11 1.00 2 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 S S P:z S S S S S P:y S S S S S S S S S S P:y P:y P:z S S P:z S -15.871 -15.871 -7.353 -15.871 -15.871 -6.581 -6.581 -15.871 -7.353 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -15.871 2.00 2.00 1.00 2.00 2.00 1.00 1.00 2.00 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224 232 122 C H H H C C H N H H C C H H C H H C C C C C N H C H C C H -17.537 2.00 522 A 9.80 6.89 6.61 3.94 3.81 3.56 3.00 2.64 2.60 2.51 2.31 2.17 2.11 2.05 1.99 1.95 1.88 1.64 1.62 1.50 1.49 1.42 1.39 1.34 -1.26 1.24 1.07 1.02 1.02 1.01 2 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 S S S S S S S S S S S P:z S S S P:z P:z S S P:z P:y P:x S S P:z P:y S S S P:y -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -15.871 -5.048 -21.259 -6.581 -6.581 -5.048 -5.048 -15.871 -15.871 -5.048 -5.048 -5.048 -6.581 -6.581 5.519 -7.353 -6.581 -6.581 -15.871 -5.048 2.00 1.00 1.00 2.00 1.00 1.00 2.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 0.67 0.67 2.00 2.00 0.67 0.67 0.67 1.00 1.00 0.00 1.00 1.00 1.00 2.00 0.67 249 175 176 253 186 45 239 245 167 156 248 249 190 185 155 253 245 252 240 241 245 241 182 173 249 190 157 174 243 244 C H H C H H C C H H C C N H H C C C C C C C H H C N H H C C -17.523 2.00 523 A 9.46 6.67 6.39 3.74 3.68 3.41 3.30 2.70 2.64 2.62 2.40 2.35 2.15 2.09 2.00 1.95 1.74 1.71 1.68 1.60 1.38 1.32 1.31 1.25 1.23 1.20 1.17 -1.15 1.09 1.07 1.06 1.06 2 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 2 2 1 1 1 2 1 1 1 1 S S S S S S S P:x S S S S S P:x S S P:y P:x S S S S S S P:x P:y P:x P:x P:y S S S -15.871 -6.581 -6.581 -15.871 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -15.871 -6.581 -21.259 -5.048 -6.581 -6.581 -5.048 -5.048 -15.871 -15.871 -6.581 -6.581 -15.871 -15.871 -7.353 -5.048 -5.048 5.519 -7.353 -6.581 -6.581 -6.581 2.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 2.00 1.00 2.00 0.67 1.00 1.00 0.67 0.67 2.00 2.00 1.00 1.00 2.00 2.00 1.00 0.67 0.67 0.00 1.00 1.00 1.00 1.00 201 67 68 205 78 79 191 197 197 59 200 48 187 201 47 77 205 193 192 204 74 65 203 195 187 191 205 201 187 49 66 53 C H H C H H C C C H C H N C H H C C C C H H C C N C C C N H H H -17.496 2.00 524 A 11.27 8.45 8.37 5.27 4.83 4.72 4.70 4.22 4.20 4.07 2.90 2.89 2.40 2.15 2.13 1.89 1.52 1.46 1.21 1.20 1.19 -1.10 1.02 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 S S S S S S S S S P:x S P:z S S P:z S S S P:x P:z S P:z S -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -15.871 -5.048 -6.581 -15.871 -5.048 -6.581 -6.581 -15.871 -5.048 -5.048 -6.581 5.519 -21.259 2.00 1.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 2.00 0.67 1.00 2.00 0.67 1.00 1.00 2.00 0.67 0.67 1.00 0.00 2.00 215 100 99 92 91 219 211 109 107 211 210 219 108 222 215 90 89 214 215 207 116 215 188 C H H H H C C H H C C C H C C H H C C C H C N -17.307 2.00 525 A 5.07 3.94 3.67 3.52 3.19 2.99 2.88 2.73 2.69 2.66 2.64 2.56 2.26 2.23 2.03 2.03 1.99 1.92 1.89 1.75 1.70 1.60 1.60 1.59 1.58 1.56 1.51 1.44 1.38 1.38 1.35 1.28 1.23 1.16 1.07 1.01 2 2 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 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 S S S S P:x S S S P:z P:y S P:y -15.871 -21.259 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 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-6.581 -5.048 -15.871 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 1.00 1.00 2.00 0.67 1.00 0.67 2.00 1.00 2.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 0.67 1.00 1.00 2.00 1.00 0.67 2.00 1.00 0.67 0.67 0.67 1.00 0.00 51 59 200 193 68 197 197 54 194 201 50 192 52 60 65 187 66 193 74 53 194 61 79 204 67 196 205 75 192 201 205 76 197 H H C C H C C H C C H C H H H N H C H H C H H C H C C H C C C H C -17.175 2.00 527 A 5.02 4.71 4.55 3.95 3.78 3.69 3.54 3.36 3.28 3.12 2.96 2.95 2.81 2.71 2.69 2.48 2.41 2.22 2.11 2.02 2.01 1.98 1.89 1.86 1.83 1.62 1.43 1.40 1.31 1.06 1 1 2 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 S S S S P:y P:y S S S S S S S S S S S S S P:y S S S S P:x S P:z S S S -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -21.259 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -15.871 -6.581 -6.581 1.00 1.00 2.00 1.00 0.67 0.67 2.00 2.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 2.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 0.67 1.00 0.67 2.00 1.00 1.00 159 167 248 176 245 241 245 242 162 249 158 240 173 160 168 190 174 182 241 244 252 161 169 45 242 175 240 253 183 184 H H C H C C C C H C H C H H H N H H C C C H H H C H C C H H -17.070 2.00 528 A 7.33 4.77 4.45 4.01 3.51 3.10 2.90 2.84 2.82 2.81 2.76 2.60 2.43 2.24 2.21 2.20 2.04 2.04 2.03 1.97 1.87 1.73 1.59 1.46 1.30 1.29 1.26 1.25 1.25 1.25 1.11 1.09 1.01 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 S S S S S S P:x S S S S S S S P:y S S S S S S S P:y S P:y S S S S P:y P:y S S -15.871 -15.871 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -21.259 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 2.00 2.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 2.00 1.00 1.00 1.00 2.00 0.67 2.00 1.00 1.00 1.00 1.00 2.00 1.00 0.67 2.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 234 231 141 142 238 121 230 153 154 235 136 129 138 228 238 223 145 135 152 143 232 144 228 189 227 133 130 122 134 224 232 147 137 C C H H C H C H H C H H H C C C H H H H C H C N C H H H H C C H H -16.851 2.00 529 A 6.05 5.94 5.52 5.52 5.42 4.63 3.96 3.23 3.00 2.91 2.90 2.82 2.39 2.13 1.98 1.97 1.88 1.85 1.83 1.69 1.63 1.57 1.54 1.47 1.39 1.28 1.18 1.15 1.12 1.06 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 S S S S S S P:x S S S P:x S S S P:x S P:y P:y P:x P:y S S P:y S S S S S S S -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -15.871 -15.871 -6.581 -15.871 -6.581 -15.871 -6.581 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 2.00 1.00 2.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 2.00 2.00 1.00 2.00 1.00 2.00 1.00 134 133 230 234 141 142 230 122 126 125 226 226 130 224 224 129 230 226 234 234 153 154 238 228 231 138 238 121 232 136 H H C C H H C H H H C C H C C H C C C C H H C C C H C H C H -16.786 2.00 530 A 6.15 6.15 5.53 5.50 5.02 4.98 3.49 3.37 2.94 2.40 2.38 2.28 2.24 2.02 1.94 1.92 1.92 1.91 1.71 1.53 1.50 1.50 1.41 1.35 1.35 1.35 1.25 1.20 1.17 1.06 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 S S S S S S S S P:x P:z S S P:x S P:x S S S S P:z P:z P:z S S S P:x S S P:y P:x -6.581 -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -15.871 -6.581 -15.871 -5.048 -6.581 -6.581 -5.048 -5.048 1.00 2.00 2.00 1.00 1.00 1.00 2.00 1.00 0.67 0.67 1.00 2.00 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 2.00 1.00 2.00 0.67 1.00 1.00 0.67 0.67 127 231 227 136 128 135 233 120 223 227 139 223 227 121 231 119 140 145 143 231 223 229 235 129 237 235 151 150 227 237 H C C H H H C H C C H C C H C H H H H C C C C H C C H H C C -16.745 2.00 531 A 9.53 7.71 7.61 5.54 5.18 4.86 4.63 4.01 3.86 2.74 2.69 2.59 2.52 2.43 2.21 2.03 1.57 1.37 1.37 1.20 -1.01 1.01 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 S S S S S S S S S S P:x P:z P:y P:y P:y P:x S P:x S P:x P:x S -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 5.519 -15.871 2.00 1.00 1.00 1.00 2.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.00 2.00 218 105 106 97 222 98 214 117 118 116 218 214 214 218 210 210 90 222 89 214 218 217 C H H H C H C H H H C C C C C C H C H C C C -16.711 2.00 532 A 13.54 10.26 8.04 6.01 5.41 5.14 5.01 4.57 4.56 4.48 3.36 3.01 2.00 1.97 1.77 1.44 -1.24 1.18 1.14 1.09 -1.07 -1.03 -1.02 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 2 2 2 S S S P:y S S S S S S P:z S P:z P:y S P:z P:z P:y P:x S P:z P:y P:y -15.871 -6.581 -6.581 -5.048 -15.871 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -5.048 5.519 -5.048 -5.048 -15.871 5.519 5.519 5.519 2.00 1.00 1.00 0.67 2.00 1.00 1.00 1.00 2.00 1.00 0.67 1.00 0.67 0.67 2.00 0.67 0.00 0.67 0.67 2.00 0.00 0.00 0.00 202 70 69 198 206 62 81 82 198 61 206 80 202 202 199 194 202 194 198 203 206 202 198 C H H C C H H H C H C H C C C C C C C C C C C -16.641 2.00 533 A 9.38 6.73 6.37 5.39 4.64 4.10 3.74 3.62 3.49 3.40 3.17 2.67 2.65 2.47 2.29 2.15 1.98 1.79 1.50 1.47 1.42 1.28 1.25 1.19 1.16 1.16 1.00 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 S S S S S S P:x S S S S S S S S S S S S P:x P:y S S P:x P:x P:z P:y -15.871 -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -5.048 -5.048 -5.048 2.00 2.00 1.00 1.00 1.00 2.00 0.67 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 2.00 0.67 0.67 0.67 0.67 247 250 171 172 178 251 243 177 179 181 254 164 46 44 180 163 243 43 169 246 251 170 246 247 250 246 254 C C H H H C C H H H C H H H H H C H H C C H C C C C C -16.512 2.00 534 A 11.79 9.13 7.22 5.69 5.32 5.32 4.81 4.23 3.96 3.94 3.87 3.32 2.89 2.17 -2.07 1.90 1.89 -1.71 1.23 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 S S S S S P:y S S S S P:y P:y P:y S P:y S P:z P:y S -15.871 -6.581 -6.581 -6.581 -6.581 -5.048 -15.871 -15.871 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 5.519 -6.581 -5.048 5.519 -6.581 2.00 1.00 1.00 1.00 1.00 0.67 2.00 2.00 1.00 1.00 0.67 0.67 0.67 1.00 0.00 1.00 0.67 0.00 1.00 199 63 64 55 56 195 195 203 71 73 199 191 203 72 199 47 195 195 62 C H H H H C C C H H C C C H C H C C H -16.509 2.00 535 A 7.03 5.97 4.57 4.54 4.43 4.16 3.88 3.87 3.82 3.67 3.51 2.88 2.75 2.71 2.65 2.35 2.22 2.19 1.73 1.69 1.53 1.52 1.44 1.39 1.33 1.26 1.23 1.22 1.11 -1.08 -1.00 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 2 S S S S S S S S P:x S P:x S S S P:x S S S P:x S P:x P:x P:x S S S P:z S S P:x P:x -15.871 -6.581 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -15.871 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -15.871 -5.048 -6.581 -6.581 5.519 5.519 2.00 1.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 2.00 1.00 0.67 1.00 2.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.67 1.00 1.00 0.00 0.00 250 178 177 170 247 246 169 171 246 163 243 172 243 164 250 46 254 44 242 162 247 239 254 181 179 251 246 155 43 250 246 C H H H C C H H C H C H C H C H C H C H C C C H H C C H H C C -16.451 2.00 536 A 9.26 7.53 7.19 5.64 4.66 4.55 4.55 4.54 3.84 3.56 2.99 2.66 2.61 2.53 2.46 2.22 1.90 1.48 1.32 1.31 1.27 1.22 1.17 1.12 1.01 1.01 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 S S S S P:y P:x S S S S S P:z P:x S S S S S P:y S S P:x P:y P:z S P:y -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -15.871 -5.048 2.00 1.00 1.00 1.00 0.67 0.67 2.00 1.00 2.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 2.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 2.00 0.67 216 102 93 101 212 208 212 111 220 94 85 220 212 110 86 112 208 83 207 98 90 216 210 208 214 216 C H H H C C C H C H H C C H H H C H C H H C C C C C -16.411 2.00 537 A 8.96 6.72 5.66 5.28 4.95 4.10 3.69 3.65 3.45 3.05 2.49 2.41 1.94 1.78 1.69 1.62 1.58 1.56 1.43 1.35 1.35 1.30 1.23 1.21 1.20 1.11 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 S S S S S P:y S P:z P:x S S S S P:y S S P:z S S S S P:x S P:z S P:y -15.871 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -15.871 -6.581 -6.581 -6.581 -7.353 -6.581 -15.871 -7.353 -6.581 -6.581 -6.581 -15.871 -5.048 -6.581 -5.048 -15.871 -5.048 2.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 0.67 2.00 1.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 1.00 2.00 0.67 1.00 0.67 2.00 0.67 233 140 139 131 229 225 151 229 237 237 150 132 123 189 149 231 189 127 135 122 227 224 136 233 234 229 C H H H C C H C C C H H H N H C N H H H C C H C C C -16.327 2.00 538 A 10.57 8.93 6.37 5.09 4.34 4.19 4.06 3.38 3.34 3.17 2.83 2.36 2.06 1.96 1.80 1.76 1.67 1.38 1.34 1.31 1.28 1.27 1.24 1.19 -1.10 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 S S S S S S S P:x S P:y S P:y P:z S S S P:z P:y P:y S S S P:y P:x P:y -15.871 -6.581 -6.581 -15.871 -15.871 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -15.871 -6.581 -7.353 -5.048 -7.353 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 2.00 1.00 1.00 2.00 2.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 2.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.00 217 104 103 221 213 115 114 209 95 213 113 217 221 87 218 96 188 207 188 106 105 86 221 213 217 C H H C C H H C H C H C C H C H N C N H H H C C C -16.322 2.00 539 A 7.15 6.82 6.71 6.15 5.93 5.48 5.09 4.23 3.60 3.37 3.11 2.77 2.67 2.50 1.98 1.63 1.62 1.59 1.54 1.39 1.38 1.20 1.20 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 S S S P:x S S P:x S S S S S S S P:x P:y S S S S S P:x P:x -6.581 -6.581 -15.871 -5.048 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -15.871 -15.871 -5.048 -5.048 -6.581 -15.871 -6.581 -6.581 -6.581 -5.048 -5.048 1.00 1.00 2.00 0.67 2.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 2.00 2.00 0.67 0.67 1.00 2.00 1.00 1.00 1.00 0.67 0.67 174 165 248 240 244 157 244 166 183 173 158 155 252 240 239 252 184 239 182 162 163 242 248 H H C C C H C H H H H H C C C C H C H H H C C -16.302 2.00 540 A 7.31 7.15 6.57 6.15 5.69 5.36 4.58 3.71 3.58 3.08 3.02 2.73 2.72 2.65 2.36 2.28 2.22 1.73 1.70 1.62 1.56 1.45 1.34 1.20 1.05 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 S S S S S P:y S S S P:z S S S P:y S P:z P:x S P:y S S S S P:y P:z -6.581 -15.871 -6.581 -15.871 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -15.871 -5.048 -15.871 -5.048 -5.048 -6.581 -5.048 -6.581 -15.871 -6.581 -6.581 -5.048 -5.048 1.00 2.00 1.00 2.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 2.00 0.67 2.00 0.67 0.67 1.00 0.67 1.00 2.00 1.00 1.00 0.67 0.67 66 200 57 196 49 192 58 75 65 196 50 47 204 196 192 200 192 76 204 74 191 54 55 191 204 H C H C H C H H H C H H C C C C C H C H C H H C C -15.657 2.00 541 A 9.85 7.37 6.97 6.63 6.33 6.20 5.21 3.35 3.20 2.89 2.73 2.72 2.00 1.87 1.77 1.54 1.44 1.42 1.42 1.35 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:y P:z P:y S S P:x S P:x P:z S P:z P:y P:x P:y S S P:z S P:y S S -7.353 -5.048 -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -7.353 -15.871 -5.048 -15.871 -6.581 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 2.00 0.67 2.00 1.00 188 209 207 88 89 188 83 210 210 85 213 208 214 211 96 101 188 209 210 216 84 N C C H H N H C C H C C C C H H N C C C H -15.616 2.00 542 A 16.88 10.23 7.20 5.20 3.36 3.36 2.74 2.70 2.54 2.53 2.53 2.44 2.15 2.12 1.98 1.85 1.51 1.50 1.39 1.16 1.15 1.11 1.11 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 2 1 1 2 P:x P:y S P:x S P:z S S S P:y P:z P:z P:z P:x P:y P:x P:x S S S P:z S P:z P:y S -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -15.871 -5.048 -5.048 -15.871 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 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 2.00 0.67 0.67 2.00 187 193 52 194 53 197 60 49 47 192 192 187 191 198 197 201 191 61 54 65 194 193 193 194 200 N C H C H C H H H C C N C C C C C H H H C C C C C -15.608 2.00 543 A 13.21 7.50 5.94 5.86 5.72 4.34 3.94 3.56 3.44 2.84 2.82 2.69 2.66 2.36 2.24 1.91 1.68 1.36 1.23 1.19 1.10 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 2 1 P:z S P:x P:y P:y P:x P:y P:y S S S P:y S P:z P:z P:z S P:z S P:x P:y S S -7.353 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -15.871 -6.581 1.00 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 0.67 1.00 0.67 0.67 2.00 1.00 190 160 241 241 190 240 242 245 161 157 155 239 168 242 245 249 169 246 173 246 248 241 162 N H C C N C C C H H H C H C C C H C H C C C H -15.539 2.00 544 A 10.74 8.34 7.55 6.88 6.36 6.05 4.63 3.96 3.35 2.48 2.47 2.38 2.03 1.85 1.70 1.64 1.58 1.45 1.40 1.35 1.26 1.22 1.17 1.15 1.05 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 P:x P:z P:z S S P:y P:x S P:z P:z P:z S P:z S P:y S P:x S S P:x S P:y P:x P:y S -7.353 -7.353 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -15.871 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 0.67 2.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 2.00 189 189 226 124 125 224 225 121 225 223 230 119 232 133 229 225 229 137 132 223 120 230 224 223 226 N N C H H C C H C C C H C H C C C H H C H C C C C -15.098 2.00 545 A 8.32 7.14 6.92 6.41 6.27 4.83 3.07 2.77 2.60 2.55 2.54 2.52 2.31 2.12 1.97 1.63 1.58 1.56 1.54 1.51 1.30 1.22 1.19 1.17 1.08 1.06 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:y S P:y P:x P:x P:y S S S S P:y P:z P:x P:z P:y S P:y S S P:z P:y S S P:z S -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -7.353 -7.353 -5.048 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 1.00 1.00 0.67 1.00 224 189 122 224 228 226 229 126 121 130 129 228 189 189 225 232 225 223 131 123 230 233 132 134 226 141 C N H C C C C H H H H C N N C C C C H H C C H H C H -15.077 2.00 546 A 14.00 7.47 5.98 5.80 4.88 4.02 3.08 2.97 2.65 2.56 2.46 1.93 1.64 1.56 1.53 1.51 1.48 1.39 1.35 1.32 1.26 1.05 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 P:z P:z P:x P:y S S S P:x P:y S P:z S S P:z S P:y P:z P:x S S S P:x -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -7.353 -7.353 -6.581 -5.048 -6.581 -15.871 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -15.871 5.519 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 2.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 2.00 0.00 188 208 207 210 90 86 84 188 188 96 212 95 209 210 87 214 213 213 104 105 213 207 N C C C H H H N N H C H C C H C C C H H C C -15.034 2.00 547 A 13.17 5.95 5.32 4.61 4.37 3.79 3.57 3.25 2.96 2.70 2.65 2.48 2.45 2.10 1.65 1.55 1.52 1.39 1.34 1.34 1.28 1.16 1.14 1.07 1.04 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 P:z P:x P:z P:y P:y S P:z S P:z S S S P:y P:y S P:x S S P:x P:x S S P:y S S S -7.353 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -6.581 -15.871 -6.581 1.00 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 0.67 2.00 0.67 1.00 1.00 0.67 0.67 1.00 2.00 0.67 1.00 2.00 1.00 187 193 192 194 187 50 197 54 201 59 51 49 192 197 194 196 68 53 192 194 48 202 191 63 199 57 N C C C N H C H C H H H C C C C H H C C H C C H C H -15.024 2.00 548 A 14.45 6.29 5.43 4.57 4.08 3.99 3.59 3.28 3.24 2.65 2.57 2.45 2.45 2.37 1.79 1.73 1.66 1.30 1.29 1.29 1.24 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 P:y P:y P:z S P:x P:z S P:z P:z S S P:z P:x S S P:x P:x S P:y S S S -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -15.871 -5.048 -5.048 -6.581 -5.048 -15.871 -6.581 -6.581 1.00 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 2.00 0.67 0.67 1.00 0.67 2.00 1.00 1.00 190 240 241 158 245 240 162 190 242 157 159 244 242 167 242 239 249 176 249 250 161 165 N C C H C C H N C H H C C H C C C H C C H H -14.777 2.00 549 A 14.30 8.27 6.60 5.64 4.37 3.53 3.52 2.82 2.65 2.42 2.08 1.99 1.96 1.86 1.85 1.80 1.68 1.65 1.60 1.48 1.31 1.29 1.23 1.17 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 S S P:x S P:x P:y P:y P:z S P:y P:y S S P:y P:z P:y P:y S P:x P:x P:z -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -7.353 1.00 0.67 0.67 1.00 1.00 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 0.67 1.00 0.67 0.67 1.00 188 207 211 92 84 212 93 210 209 214 215 90 207 211 87 98 210 209 215 208 100 211 216 188 N C C H H C H C C C C H C C H H C C C C H C C N -14.575 2.00 550 A 11.92 7.00 6.57 4.53 3.78 3.53 3.36 3.02 2.38 2.37 2.21 2.15 2.05 1.96 1.84 1.66 1.66 1.62 1.43 1.41 1.39 1.38 1.26 1.22 1.09 1.08 1.06 1.05 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z S P:x P:z P:z P:y S S P:x P:z P:z P:y P:y P:z S S S P:y S P:x S P:y P:y P:z S -7.353 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -15.871 -7.353 -5.048 -5.048 5.519 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 2.00 1.00 0.67 0.67 0.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 189 223 189 228 120 227 224 232 230 129 223 189 223 225 223 225 227 134 123 119 232 138 224 128 228 226 233 127 N C N C H C C C C H C N C C C C C H H H C H C H C C C H -14.545 2.00 551 A 10.64 7.42 6.50 5.45 4.18 4.02 3.33 2.42 2.33 2.30 2.30 2.28 2.27 2.09 2.07 2.06 2.02 1.92 1.90 1.86 1.71 1.62 1.59 1.56 1.26 1.18 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:y P:y S P:y S S P:y S P:x P:x P:z P:z S P:z P:z P:y S P:y S P:y S S P:x S P:x S -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -7.353 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 0.67 1.00 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 0.67 1.00 211 215 209 91 207 87 99 213 94 188 214 188 210 92 212 207 188 83 219 100 208 89 95 211 97 212 86 C C C H C H H C H N C N C H C C N H C H C H H C H C H -14.527 2.00 552 A 14.86 4.55 4.45 4.29 3.93 3.66 3.63 3.52 3.01 2.51 2.14 2.13 2.11 2.06 2.01 1.85 1.77 1.69 1.54 1.30 1.20 1.20 1.19 1.08 1 1 1 1 1 1 1 1 1 1 1 2 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 P:z P:z P:z S P:y P:x S P:x S S S S P:x P:x P:x S -7.353 -6.581 -7.353 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -15.871 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 2.00 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 1.00 190 159 190 239 239 156 241 241 240 245 241 239 243 244 168 243 155 165 166 158 248 249 245 164 N H N C C H C C C C C C C C H C H H H H C C C H -14.509 2.00 553 A 7.63 5.79 4.76 4.36 4.17 3.83 3.68 3.49 2.97 2.91 2.82 2.43 2.39 2.27 2.16 2.11 2.02 1.83 1.82 1.67 1.50 1.50 1.48 1.39 1.26 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 P:y P:x S P:z P:z P:x P:y P:z P:x S P:x P:x S P:y S P:y S S P:y S P:z P:y P:z P:y S S -7.353 -7.353 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -15.871 -5.048 -6.581 -6.581 -5.048 -6.581 5.519 -5.048 -5.048 -5.048 -6.581 -6.581 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 2.00 0.67 1.00 1.00 0.67 1.00 0.00 0.67 0.67 0.67 1.00 1.00 187 187 51 187 193 193 195 191 192 48 191 197 60 196 191 197 58 47 193 50 191 201 198 191 57 56 N N H N C C C C C H C C H C C C H H C H C C C C H H -14.355 2.00 554 A 10.32 5.55 5.18 4.84 4.60 3.70 3.69 3.57 2.91 2.76 2.71 2.54 2.24 2.15 2.09 2.00 1.97 1.79 1.76 1.70 1.62 1.49 1.47 1.42 1.42 1.33 1.30 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 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:z S S P:z P:y P:x P:y S S S P:y P:x S S P:y P:y P:z S P:z S P:z P:y S S S S S P:z -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 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 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 1.00 0.67 245 239 243 241 167 164 242 240 249 253 168 176 156 249 190 160 157 246 239 244 170 246 162 243 247 185 163 166 165 155 240 C C C C H H C C C C H H H C N H H C C C H C H C C H H H H H C -14.329 2.00 555 A 8.58 6.89 6.42 4.75 4.17 3.95 3.04 2.89 2.82 2.73 2.64 2.51 2.31 2.24 2.16 2.15 2.07 1.86 1.65 1.63 1.62 1.55 1.44 1.38 1.26 1.25 1.22 1.18 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:y P:x P:z P:x S S P:z P:z P:x P:y P:x S S S P:x S S P:z P:x P:z S S P:y S P:z P:x P:x S S -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 1.00 1.00 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 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 197 191 192 194 56 59 201 195 198 187 195 49 60 68 193 62 48 205 196 196 52 54 193 57 198 199 200 77 55 C C C C H H C C C N C H H H C H H C C C H H C H C C C H H -14.206 2.00 556 A 5.93 4.88 4.50 4.38 4.35 4.22 4.12 3.24 3.18 2.97 2.71 2.68 2.53 2.41 2.37 2.08 2.01 1.91 1.90 1.86 1.77 1.60 1.54 1.50 1.49 1.30 1.29 1.23 1.20 1.18 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 P:z S P:x P:z P:z P:z P:y S S P:y P:x S P:z S P:z S P:x S S P:z P:y P:y P:x P:x S S P:z S P:y P:x P:x -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -7.353 -7.353 -5.048 -7.353 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 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 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 223 131 225 230 226 227 229 130 120 233 229 127 225 125 234 123 227 133 128 189 189 228 189 228 135 140 231 134 224 231 223 C H C C C C C H H C C H C H C H C H H N N C N C H H C H C C C -13.811 2.00 557 A 7.24 5.43 4.58 4.44 3.75 3.73 3.18 3.15 3.12 3.03 2.67 2.55 2.53 2.19 2.10 2.04 2.03 1.91 1.90 1.69 1.68 1.65 1.55 1.53 1.53 1.40 1.36 1.34 1.33 1.33 1.33 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 1 1 1 1 1 P:y P:y P:y P:y P:y P:x P:y P:y S S P:x P:y S P:x S S S P:x S S S S P:y S S S P:y P:y P:x S P:x S P:z -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 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 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 215 188 209 214 213 210 211 219 99 98 208 218 95 214 85 87 89 218 100 105 94 106 208 109 91 97 217 210 213 107 217 90 212 C N C C C C C C H H C C H C H H H C H H H H C H H H C C C H C H C -13.700 2.00 558 A 6.22 4.53 4.42 4.38 3.17 2.99 2.93 2.71 2.62 2.48 2.47 2.26 2.21 1.88 1.84 1.78 1.61 1.60 1.53 1.46 1.37 1.14 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 P:y S P:x P:y P:y S P:x P:y S P:z P:x P:x P:x P:y S P:y P:y P:y S P:y S P:z S S P:x -5.048 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 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 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 197 60 198 187 193 61 201 205 77 194 202 195 197 194 53 198 202 196 55 192 69 191 52 58 205 C H C N C H C C H C C C C C H C C C H C H C H H C -13.697 2.00 559 A 5.86 5.61 4.05 3.24 3.23 3.18 2.79 2.70 2.70 2.50 2.34 2.25 2.24 2.03 2.01 1.97 1.96 1.95 1.87 1.81 1.75 1.71 1.50 1.46 1.40 1.35 1.34 1.27 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:z P:z S S P:z P:z S P:y P:z S P:x S P:y S S P:z P:x P:x P:y P:z P:z P:x S P:y S P:x S S P:x P:y -5.048 -5.048 -6.581 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 227 231 128 136 189 232 127 232 236 138 231 146 227 137 135 235 223 228 228 225 223 227 130 236 119 232 143 145 235 197 C C H H N C H C C H C H C H H C C C C C C C H C H C H H C C -13.692 2.00 560 A 7.58 7.28 6.32 5.22 4.11 3.94 3.32 2.77 2.46 2.45 2.33 2.30 2.23 2.16 2.03 1.75 1.74 1.54 1.53 1.44 1.43 1.39 1.34 1.31 1.24 1.21 1.13 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 1 P:z P:z P:x P:y P:x S P:y P:x S S P:z S S P:x S P:z S S S P:x S S S S P:z P:x P:z P:x P:y -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 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 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 0.67 0.67 0.67 234 230 228 232 189 134 236 226 126 148 238 142 141 224 138 226 153 130 133 229 132 122 129 127 223 236 227 227 230 C C C C N H C C H H C H H C H C H H H C H H H H C C C C C -13.670 2.00 561 A 5.35 5.23 4.94 3.69 3.39 3.37 3.17 3.12 3.01 2.86 2.80 2.74 2.70 2.69 2.54 2.18 2.08 1.79 1.64 1.63 1.36 1.29 1.14 1.07 1.05 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 S P:z P:y P:z P:x P:x P:z P:x P:x S S P:z P:z P:y S P:y S P:x P:x P:x P:z P:y S S S S P:y -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 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 1.00 1.00 1.00 1.00 0.67 168 245 242 249 245 190 243 241 246 185 169 246 190 253 163 239 161 253 250 240 250 245 159 166 177 171 244 H C C C C N C C C H H C N C H C H C C C C C H H H H C -13.588 2.00 562 A 8.17 4.62 4.26 4.01 3.92 3.01 2.87 2.86 2.82 2.46 2.21 2.01 1.98 1.96 1.76 1.69 1.65 1.63 1.61 1.59 1.47 1.41 1.38 1.24 1.17 1.15 1.14 1.13 1.11 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 P:x S P:x P:x P:x S P:x P:x S S P:z P:z P:z S P:z P:z P:x P:x P:z S S S S S P:z S P:y S P:z P:x P:z P:y -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -7.353 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 -5.048 -5.048 0.67 1.00 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 1.33 0.67 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 1.00 1.33 0.67 0.67 0.67 195 55 198 202 199 62 194 191 56 63 199 191 198 70 195 25 206 187 201 78 67 64 48 61 205 47 192 69 26 201 203 193 C H C C C H C C H H C C C H C O C N C H H H H H C H C H O C C C -13.568 2.00 563 A 6.93 5.28 3.43 3.36 2.77 2.67 2.49 2.49 2.30 2.25 2.15 1.85 1.78 1.76 1.75 1.64 1.59 1.59 1.57 1.53 1.50 1.46 1.42 1.41 1.19 1.05 1.04 1.00 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 3 3 1 3 1 1 1 1 1 1 1 1 P:z P:z P:x P:z D:z2 P:z P:z S P:x P:y P:y S P:y P:y S P:z D:z2 D:z2 P:z D:z2 S P:x P:z P:z P:y S S S -9.955 -9.955 -9.955 -5.048 -4.382 -9.955 -9.955 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -4.382 -4.382 -5.048 -4.382 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 1.33 1.33 1.33 0.67 0.80 1.33 1.33 1.00 1.33 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.80 0.80 0.67 0.80 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 31 32 29 243 3 27 30 163 28 246 243 164 247 239 170 246 2 1 250 4 171 249 247 242 250 186 175 178 O O O C W O O H O C C H C C H C W W C W H C C C C H H H -13.549 2.00 564 A 11.28 9.43 3.86 3.45 3.42 3.22 3.19 2.93 2.84 2.70 2.67 2.52 2.48 2.45 2.28 2.12 1.33 1.10 1 1 3 3 3 1 3 1 1 1 1 1 1 1 3 3 4 4 P:z P:z D:z2 D:z2 D:z2 P:z D:z2 P:z P:z P:y P:y P:y P:z P:y D:x2-y2 D:x2-y2 D:z2 D:z2 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 4.723 4.723 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 0.80 0.80 0.00 0.00 25 26 7 8 5 23 6 22 21 22 23 24 24 21 9 10 7 8 O O W W W O W O O O O O O O W W W W -13.541 2.00 565 A 6.88 6.18 2.83 2.65 2.32 2.29 2.09 1.87 1.86 1.83 1.81 1.80 1.78 1.65 1.59 1.53 1.50 1.46 1.45 1.45 1.38 1.22 1.16 1.15 1.11 1.11 1.09 1.03 1.02 1 1 1 1 1 1 1 1 3 1 1 3 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:x P:z P:z P:z P:y D:z2 P:x P:z D:z2 S P:y D:z2 D:z2 P:z P:z S P:y P:x S P:z P:z S P:y S P:x S -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -4.382 -9.955 -9.955 -4.382 -6.581 -5.048 -4.382 -4.382 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -6.581 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 0.67 1.33 0.67 0.80 1.33 1.33 0.80 1.00 0.67 0.80 0.80 1.33 0.67 1.00 0.67 0.67 1.00 0.67 1.33 1.00 0.67 1.00 0.67 1.00 31 32 27 28 30 243 25 243 4 29 26 2 163 246 3 1 29 246 164 247 249 170 247 28 171 239 175 253 186 O O O O O C O C W O O W H C W W O C H C C H C O H C H C H -13.445 2.00 566 A 5.73 5.41 4.34 4.32 3.84 3.82 3.80 3.64 3.31 3.25 2.74 2.72 2.69 2.56 2.55 2.43 2.17 2.08 1.87 1.66 1.45 1.41 1.40 1.40 1.25 1.24 1.13 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 1 1 1 1 1 1 1 2 1 P:y P:z S P:z P:x S P:z P:y P:z P:x P:z P:z P:x P:x P:z S P:z S S S P:z S S S S S P:x P:x P:z S -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -7.353 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 5.519 -6.581 0.67 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 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 209 207 96 211 214 88 213 213 209 219 212 210 215 218 208 87 188 84 108 97 221 93 94 86 100 105 212 207 207 113 C C H C C H C C C C C C C C C H N H H H C H H H H H C C C H -13.423 2.00 567 A 10.29 9.71 5.86 4.89 4.52 4.36 3.35 2.83 2.28 2.09 2.01 1.85 1.85 1.71 1.58 1.57 1.50 1.44 1.42 1.29 1.14 1.13 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 3 1 1 P:x P:x P:z S S P:z P:y P:z P:z S P:x S S S P:x S S S P:x P:y S D:x2-y2 P:x P:z -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -6.581 -6.581 -9.955 -9.955 -6.581 -4.382 -7.353 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.33 1.00 1.00 1.00 1.33 1.33 1.00 0.80 1.00 0.67 229 225 234 132 124 230 18 238 237 141 233 133 149 131 20 142 123 154 17 19 134 7 189 232 C C C H H C O C C H C H H H O H H H O O H W N C -13.373 2.00 568 A 5.13 4.48 4.27 3.96 3.53 3.18 3.11 3.10 3.04 2.92 2.89 2.57 2.44 2.43 2.01 1.94 1.94 1.93 1.93 1.81 1.81 1.52 1.38 1.32 1.25 1.21 1.19 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 3 1 1 3 3 3 3 3 1 1 1 P:y P:x P:x P:x P:y P:y P:y P:y P:x P:x P:y P:x P:x P:x D:x2-y2 D:x2-y2 P:y P:y D:x2-y2 P:x P:x D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S S P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 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20 18 18 17 20 26 19 25 32 O O O O O O O O O W W W O W O O O O O O O O O -13.299 2.00 570 A 4.86 4.41 3.81 3.62 3.47 3.28 2.93 2.76 2.55 2.54 2.54 2.46 2.35 2.28 2.21 2.18 2.17 2.12 1.93 1.89 1.64 1.53 1.52 1.49 1.31 1.31 1.28 1.17 1.14 1.14 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 2 1 1 1 1 1 P:x P:y P:z P:z P:x S S S S S P:y P:y S P:y P:y S S P:z P:z P:y P:z P:x P:z S S P:x P:x P:y S P:z P:y P:x S -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 5.519 -6.581 -5.048 -5.048 -5.048 -6.581 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 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.00 1.00 0.67 0.67 0.67 1.00 249 246 250 244 253 175 178 176 45 158 241 240 159 249 250 170 186 254 246 253 190 252 242 169 174 240 241 241 177 249 248 248 160 C C C C C H H H H H C C H C C H H C C C N C C H H C C C H C C C H -13.288 2.00 571 A 7.02 5.89 5.02 3.95 3.70 3.29 3.28 2.92 2.78 2.58 2.49 2.45 2.43 2.40 1.84 1.75 1.56 1.54 1.53 1.41 1.41 1.41 1.41 1.25 1.22 1.21 1.18 1.15 1.13 1.12 1.10 1.09 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 1 1 1 1 1 P:z P:z P:y P:z S P:x S P:x P:y S S S P:x S P:y S P:x P:y P:x S S S S S P:x P:y S P:y P:z S P:y P:x P:x P:z P:x -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 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 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 212 208 218 209 106 218 94 214 214 105 86 88 212 93 220 112 215 222 188 98 97 100 90 107 210 215 89 210 213 85 213 216 219 214 207 C C C C H C H C C H H H C H C H C C N H H H H H C C H C C H C C C C C -13.280 2.00 572 A 7.90 5.87 4.74 4.64 4.05 3.20 3.19 3.14 2.99 2.86 2.75 2.50 2.18 2.03 1.91 1.91 1.73 1.57 1.56 1.49 1.41 1.28 1.18 1.18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:z P:z P:x S P:z S S S S P:y P:x S P:x P:x S P:x P:z S P:y P:y P:x S P:z P:z -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 5.519 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 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 0.00 201 205 202 67 193 79 68 78 51 192 198 70 206 196 50 187 200 62 201 205 201 61 198 193 C C C H C H H H H C C H C C H N C H C C C H C C -13.174 2.00 573 A 14.17 8.14 7.56 4.85 4.36 4.29 3.88 3.47 2.89 2.82 2.49 2.48 2.07 2.01 1.96 1.85 1.69 1.62 1.46 1.22 1.18 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:x S S P:x S P:x S P:y P:x P:y P:y S P:z P:y P:z S P:y P:x -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 232 236 137 236 121 148 228 146 227 130 226 231 230 189 147 228 224 224 127 235 223 C C H C H H C H C H C C C N H C C C H C C -13.017 2.00 574 A 6.82 6.09 5.00 4.52 4.38 3.57 3.43 2.93 2.70 2.68 2.64 2.55 2.52 2.15 2.12 1.97 1.96 1.91 1.76 1.71 1.57 1.40 1.38 1.37 1.28 1.22 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 P:z P:z P:y P:x P:x P:x P:y S S S S S P:y S S S P:x S S P:y S P:y P:z P:y P:z P:z P:z P:y -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 0.67 0.67 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 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 248 244 190 252 253 249 240 186 174 45 159 175 244 165 182 166 239 176 173 243 158 253 247 249 242 249 253 241 C C N C C C C H H H H H C H H H C H H C H C C C C C C C -13.009 2.00 575 A 7.90 7.12 4.52 4.07 4.00 3.97 3.87 2.90 2.25 2.10 1.94 1.87 1.80 1.75 1.59 1.56 1.53 1.45 1.43 1.43 1.35 1.31 1.26 1.17 1.09 1.06 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 P:x S P:z P:x P:z P:z P:z P:x P:y S P:z P:z P:y P:y S S S P:y P:z P:y P:y P:x S P:z P:z S S P:z -5.048 -6.581 -5.048 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -6.581 -9.955 0.67 1.00 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 0.67 0.67 0.67 1.00 1.33 0.67 1.00 1.00 1.33 219 108 211 215 207 188 212 211 215 101 210 213 216 220 94 96 99 210 215 219 208 216 89 31 216 83 90 32 C H C C C N C C C H C C C C H H H C C C C C H O C H H O -12.967 2.00 576 A 6.28 5.19 4.20 3.63 3.62 3.60 3.21 2.89 2.88 2.56 2.51 1.97 1.96 1.89 1.77 1.76 1.75 1.70 1.63 1.53 1.37 1.35 1.26 1.24 1.21 1.21 1.19 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 3 1 3 1 3 3 P:x P:z P:z P:z P:z P:x P:y P:z P:z P:z S S S S S S S P:x S S S S P:x D:z2 P:y D:z2 P:z D:z2 D:z2 -5.048 -9.955 -9.955 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -4.382 -5.048 -4.382 -5.048 -4.382 -4.382 0.67 1.33 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.80 0.67 0.80 0.67 0.80 0.80 200 26 25 187 205 196 204 192 201 196 66 74 79 78 51 57 65 199 58 50 67 68 204 6 191 8 200 7 5 C O O N C C C C C C H H H H H H H C H H H H C W C W C W W -12.963 2.00 577 A 10.03 9.53 7.12 6.36 2.27 2.05 1.95 1.85 1.73 1.69 1.60 1.29 1.28 1.23 1.21 1.09 1.04 1.01 1 1 1 1 3 3 3 3 3 3 3 1 3 1 1 1 1 1 P:z P:z P:z P:z D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 D:z2 P:x D:z2 P:x P:z P:z P:y P:x -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -5.048 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.80 0.67 1.33 1.33 1.33 1.33 26 25 32 31 8 5 2 6 7 3 4 28 1 200 30 22 22 29 O O O O W W W W W W W O W C O O O O -12.951 2.00 578 A 13.17 12.50 6.63 6.13 3.24 2.88 2.70 2.08 1.92 1.86 1.82 1.50 1.47 1.41 1.28 1.23 1.05 1.02 1 1 1 1 3 3 3 3 1 3 1 3 1 3 1 4 3 4 P:z P:z P:z P:z D:z2 D:z2 D:z2 D:z2 P:x D:z2 P:z D:z2 P:x D:z2 P:z D:z2 D:z2 D:z2 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 4.723 -4.382 4.723 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.00 0.80 0.00 32 31 26 25 2 3 4 1 28 6 30 7 29 8 27 4 5 3 O O O O W W W W O W O W O W O W W W -12.826 2.00 579 A 6.82 6.74 6.68 3.60 2.64 2.57 2.52 2.42 1.97 1.96 1.89 1.88 1.71 1.64 1.58 1.56 1.54 1.51 1.50 1.45 1.44 1.29 1.27 1.26 1.14 1.09 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 P:x P:x S P:z P:z S P:y S P:y P:y P:x P:z P:z S P:y S P:y S P:x S P:z P:z P:x P:z P:y P:y S S -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 0.67 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 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 201 205 77 205 197 79 193 53 195 191 194 191 201 61 197 56 13 52 197 68 195 194 202 198 202 199 67 59 C C H C C H C H C C C C C H C H O H C H C C C C C C H H -12.809 2.00 580 A 6.69 6.23 4.84 4.07 3.86 3.38 3.09 2.67 2.64 2.49 1.94 1.84 1.68 1.58 1.53 1.35 1.27 1.27 1.21 1.10 1.10 1.05 1.04 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 P:y S P:y P:z P:y P:z P:y P:y P:x S P:x S S S P:x S P:z P:x P:x P:z P:z P:z P:y P:y S -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.33 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 0.67 1.00 253 185 245 249 249 253 239 243 241 45 242 169 160 161 19 176 246 246 250 242 241 250 19 254 164 C H C C C C C C C H C H H H O H C C C C C C O C H -12.783 2.00 581 A 7.89 5.44 4.44 4.02 3.85 3.44 3.14 3.10 2.97 2.89 2.87 2.74 2.67 2.65 2.63 2.38 2.13 2.07 1.66 1.64 1.45 1.36 1.35 1.29 1.27 1.23 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 P:y P:y S P:x P:z P:z P:z P:y P:y P:x P:y P:y P:y S S S S S S P:y P:x S S S P:x S S -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 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 1.00 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 236 232 147 238 231 235 223 224 230 234 227 228 226 148 152 138 136 120 143 225 223 144 129 122 224 121 142 C C H C C C C C C C C C C H H H H H H C C H H H C H H -12.767 2.00 582 A 8.85 7.84 5.73 5.46 4.43 4.15 3.67 3.49 2.98 2.77 2.62 2.49 2.01 1.90 1.77 1.73 1.63 1.49 1.45 1.37 1.17 1.05 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 P:y P:x P:y S S P:y S P:x S S P:x S P:x S S P:x P:x S P:x S P:z P:z P:z P:y -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 207 216 219 83 107 215 84 220 102 109 212 100 219 111 110 215 207 99 217 101 212 220 219 208 C C C H H C H C H H C H C H H C C H C H C C C C -12.658 2.00 583 A 8.84 2.88 2.14 2.00 1.96 1.78 1.65 1.57 1.50 1.37 1.33 1.32 1.23 1.18 1.17 1.14 1.04 1.00 1 1 1 3 3 1 1 3 1 1 1 3 3 1 1 1 1 1 P:y P:y P:z D:yz D:xy S P:z D:x2-y2 P:y P:y P:y D:x2-y2 D:xy P:z S P:x P:y P:y -9.955 -9.955 -5.048 -4.382 -4.382 -6.581 -5.048 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -5.048 -6.581 -5.048 -9.955 -9.955 1.33 1.33 0.67 0.80 0.80 1.00 0.67 0.80 1.33 1.33 1.33 0.80 0.80 0.67 1.00 0.67 1.33 1.33 12 11 253 10 3 185 252 8 23 41 20 7 4 248 173 241 17 42 O O C W W H C W O O O W W C H C O O -12.654 2.00 584 A 4.66 2.64 2.29 1.99 1.94 1.83 1.68 1.59 1.58 1.42 1.35 1.21 1.16 1.16 1.15 1.14 1.14 1.11 1.11 1.10 1.08 1.06 1.01 1.00 1 1 1 1 3 1 3 1 1 3 1 1 1 3 1 1 1 1 3 1 1 1 3 1 P:x P:z P:y P:y D:xy P:x D:yz P:x P:y D:xz P:y P:z P:z D:xz P:z P:x P:x P:z D:x2-y2 P:x P:y P:y D:yz P:z -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -5.048 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -5.048 -9.955 -4.382 -9.955 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.67 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.67 1.33 0.80 1.33 12 20 12 30 8 24 4 19 20 8 32 17 252 4 16 25 22 18 3 26 233 31 10 13 O O O O W O W O O W O O C W O O O O W O C O W O -12.633 2.00 585 A 4.61 2.50 1.74 1.61 1.58 1.55 1.47 1.36 1.33 1.32 1.27 1.20 1.07 1.03 1.02 1.01 1 1 1 1 3 1 3 1 3 1 1 1 1 1 1 1 P:x P:z P:x P:x D:xy P:y D:xz P:y D:yz P:x P:x P:x P:y P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -4.382 -5.048 -4.382 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 0.80 0.67 0.80 0.67 0.80 0.67 1.33 0.67 0.67 1.33 1.33 1.33 12 18 11 23 7 233 7 237 4 205 21 204 196 25 32 30 O O O O W C W C W C O C C O O O -12.590 2.00 586 A 3.66 2.50 2.32 2.28 1.57 1.56 1.47 1.44 1.43 1.25 1.16 1.16 1.15 1.11 1.06 1.06 1.06 1.01 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:z P:z P:y P:y P:x P:z P:y P:z P:z P:z S S S S -9.955 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 -6.581 -6.581 1.33 0.67 1.33 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.00 1.00 1.00 1.00 11 233 12 237 252 236 228 236 232 228 219 224 248 30 150 146 148 140 O C O C C C C C C C C C C O H H H H -12.586 2.00 587 A 7.74 2.96 2.66 2.40 2.04 1.60 1.55 1.54 1.48 1.47 1.39 1.32 1.31 1.25 1.21 1.16 1.16 1.04 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 3 3 P:y P:y P:y P:z P:z D:xy P:y D:yz P:x P:y P:z S P:z P:x P:x P:x D:xy D:x2-y2 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.67 1.33 1.33 1.00 1.33 1.33 1.33 0.67 0.80 0.80 11 12 16 21 24 2 40 9 205 13 25 87 26 11 16 217 6 6 O O O O O W O W C O O H O O O C W W -12.553 2.00 588 A 5.82 3.14 2.23 1.73 1.57 1.55 1.54 1.49 1.39 1.37 1.30 1.29 1.26 1.24 1.21 1.19 1.09 1.07 1.05 1.05 1.02 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 3 1 1 1 P:x P:z P:z P:z S P:x S D:xz P:x S P:y P:y P:x S P:y P:y S D:x2-y2 P:z P:x P:x -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -4.382 -9.955 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -6.581 -4.382 -9.955 -5.048 -9.955 1.33 0.67 0.67 0.67 1.00 0.67 1.00 0.80 1.33 1.00 0.67 1.33 0.67 1.00 0.67 0.67 1.00 0.80 1.33 0.67 1.33 12 252 248 240 157 248 173 10 18 183 233 11 216 182 219 237 85 3 29 220 19 O C C C H C H W O H C O C H C C H W O C O -12.545 2.00 589 A 3.74 3.14 2.52 2.49 2.31 1.98 1.79 1.77 1.47 1.47 1.45 1.41 1.38 1.38 1.20 1.15 1.14 1.11 1.09 1.05 1 1 3 1 1 1 1 1 1 3 3 1 1 1 1 1 3 1 1 1 P:x P:z D:z2 P:z P:z P:x P:x P:x P:z D:z2 D:xz P:x P:z P:z P:z P:x D:xz P:y S P:z -9.955 -9.955 -4.382 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -4.382 -4.382 -5.048 -9.955 -9.955 -9.955 -5.048 -4.382 -9.955 -6.581 -9.955 1.33 1.33 0.80 1.33 1.33 0.67 1.33 0.67 1.33 0.80 0.80 0.67 1.33 1.33 1.33 0.67 0.80 1.33 1.00 1.33 11 12 9 29 27 216 28 204 22 10 1 200 24 23 21 220 3 25 101 30 O O W O O C O C O W W C O O O C W O H O -12.531 2.00 590 A 5.86 2.68 2.43 1.69 1.59 1.32 1.27 1.18 1.12 1.10 1.08 1.07 1.04 1.03 1.01 1.01 1.00 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:y P:z D:xz D:yz P:z P:y P:z P:x P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -4.382 -4.382 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 1.33 1.33 1.33 0.67 0.67 1.33 0.80 0.80 1.33 1.33 0.67 0.67 0.67 1.33 0.67 1.33 1.33 11 11 12 233 237 15 9 1 21 27 236 232 224 24 228 26 27 O O O C C O W W O O C C C O C O O -12.511 2.00 591 A 3.82 2.95 2.64 2.06 1.86 1.78 1.65 1.57 1.29 1.24 1.23 1.21 1.19 1.13 1.10 1.09 1.06 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 P:x P:x P:y P:y P:x P:x P:y S P:z P:x P:y S P:y S P:x S P:y S P:x S -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 0.67 0.67 1.33 0.67 0.67 0.67 1.33 1.00 0.67 1.33 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 204 200 11 196 208 192 12 65 212 12 200 74 219 49 216 76 210 85 220 58 C C O C C C O H C O C H C H C H C H C H -12.488 2.00 592 A 3.28 2.62 2.17 2.02 1.92 1.89 1.60 1.43 1.29 1.29 1.15 1.14 1.08 1.03 1 1 1 1 1 1 3 1 3 1 1 1 3 1 P:z P:z P:x P:z P:z P:z D:xz P:x D:z2 P:x P:z P:z D:yz P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -4.382 -5.048 -5.048 -9.955 -4.382 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 0.80 0.67 0.67 1.33 0.80 0.67 28 11 11 12 29 23 9 204 10 200 226 22 7 237 O O O O O O W C W C C O W C -12.456 2.00 593 A 5.91 4.65 4.30 4.09 3.40 3.20 2.72 2.30 2.20 1.95 1.88 1.83 1.80 1.80 1.68 1.64 1.57 1.55 1.48 1.41 1.29 1.26 1.18 1.17 1.11 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 P:y S P:y P:z P:z S P:z S S P:y S P:y P:z S S P:z P:x P:z P:z P:z S S S P:z P:y P:y -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -5.048 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.33 0.67 0.67 233 139 237 237 226 150 233 144 149 235 120 227 223 125 148 238 229 231 235 234 123 154 151 22 236 229 C H C C C H C H H C H C C H H C C C C C H H H O C C -12.411 2.00 594 A 3.73 3.73 3.31 2.56 2.24 2.24 2.02 1.99 1.82 1.81 1.57 1.51 1.44 1.44 1.41 1.40 1.30 1.29 1.23 1.19 1.15 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 P:y P:y S P:z S P:z P:z P:z P:y P:z P:x P:x P:z S S S P:x S P:x S P:y P:y P:y S P:z -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 1.00 0.67 206 202 80 198 54 200 204 194 198 193 206 199 205 70 52 66 252 76 202 75 194 204 246 78 197 C C H C H C C C C C C C C H H H C H C H C C C H C -12.396 2.00 595 A 4.53 2.42 2.24 2.18 2.08 1.99 1.79 1.67 1.61 1.36 1.29 1.21 1.17 1.15 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x S S P:y S P:y S P:x P:x P:x P:y P:y S P:y -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 0.67 1.00 1.00 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 217 221 103 87 11 104 217 114 209 213 242 221 209 115 246 C C H H O H C H C C C C C H C -12.378 2.00 596 A 3.82 2.42 1.98 1.95 1.79 1.56 1.55 1.53 1.50 1.47 1.42 1.35 1.34 1.31 1.24 1.22 1.17 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 P:x P:y P:x S P:x P:y P:x S P:x S S S P:x S P:y P:x S P:x P:z P:y S -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 1.33 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 217 11 221 103 242 246 252 104 250 87 162 43 209 114 217 254 184 213 254 248 160 C O C H C C C H C H H H C H C C H C C C H -12.305 2.00 597 A 12.44 9.12 7.06 4.60 2.62 2.27 2.18 1.93 1.86 1.78 1.70 1.68 1.63 1.56 1.55 1.18 1.15 1.04 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:x S P:x P:x S P:y P:x P:y P:y P:y S P:y P:y S S S P:x S S S -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 0.67 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 238 152 234 230 122 237 224 233 230 235 153 236 226 141 144 151 227 154 148 126 C H C C H C C C C C H C C H H H C H H H -12.285 2.00 598 A 5.12 4.87 4.57 4.11 3.74 3.68 3.06 3.05 3.01 2.88 2.86 2.80 2.30 2.24 1.88 1.77 1.72 1.69 1.49 1.36 1.26 1.24 1.18 1.18 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 1 1 1 1 1 D:x2-y2 D:x2-y2 P:x P:x P:y P:y P:z P:y P:x P:x P:z P:y P:z P:z P:y S P:z D:x2-y2 D:x2-y2 P:z P:z P:x S P:z -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 4.723 4.723 -9.955 -9.955 -5.048 -6.581 -9.955 0.80 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 0.67 1.00 1.33 0.00 0.00 1.33 1.33 0.67 1.00 1.33 10 9 28 29 24 21 27 22 27 30 30 23 23 22 235 144 21 10 9 29 24 238 152 28 W W O O O O O O O O O O O O C H O W W O O C H O -12.270 2.00 599 A 4.75 4.33 3.50 3.26 2.47 2.39 2.34 2.05 1.94 1.59 1.37 1.26 1.24 1.23 1.15 1.13 1.13 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:y P:y P:y S S P:z P:y S P:z D:x2-y2 S P:y S P:x S S P:x -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -4.382 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.80 1.00 0.67 1.00 0.67 1.00 1.00 1.33 218 210 222 90 106 214 217 118 213 9 116 221 104 208 145 89 29 C C C H H C C H C W H C H C H H O -12.234 2.00 600 A 4.39 4.21 3.49 3.42 3.36 2.29 2.24 2.08 2.02 1.89 1.61 1.50 1.38 1.29 1.19 1.16 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 P:y P:z P:z S S P:y S P:x P:y P:x P:y P:z P:x P:x S P:x P:x P:y S -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 235 214 222 144 116 218 145 210 227 231 231 215 235 218 135 208 223 210 122 C C C H H C H C C C C C C C H C C C H -12.182 2.00 601 A 4.03 3.34 2.20 1.91 1.88 1.72 1.43 1.30 1.27 1.27 1.19 1.17 1.12 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:z P:z P:y P:y S S P:x P:z P:y P:z S P:y P:x D:xy -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -4.382 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.00 0.67 0.67 0.80 253 245 235 249 144 186 239 252 20 241 182 227 251 8 C C C C H H C C O C H C C W -12.158 2.00 602 A 6.32 4.65 4.50 3.57 2.44 2.42 1.98 1.98 1.76 1.64 1.54 1.44 1.38 1.34 1.29 1.16 1.11 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:x P:x S P:z S S P:x P:z P:z P:y S S P:x P:x P:z P:x P:y S D:xy -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -6.581 -4.382 0.67 0.67 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.33 1.33 1.00 0.80 210 218 89 222 116 105 219 213 214 217 117 113 222 220 218 22 28 108 9 C C H C H H C C C C H H C C C O O H W -12.142 2.00 603 A 2.88 2.70 2.68 2.24 1.83 1.81 1.76 1.35 1.28 1.25 1.23 1.21 1.21 1.15 1.14 1.13 1.10 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:y P:x P:y P:y P:x S P:z P:x S P:x P:x S S -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 205 253 197 245 201 204 191 249 239 182 252 200 78 251 210 74 186 C C C C C C C C C H C C H C C H H -12.113 2.00 604 A 2.36 2.05 2.03 2.02 1.95 1.94 1.93 1.92 1.85 1.82 1.58 1.57 1.51 1.47 1.31 1.22 1.18 1.16 1.14 1.11 1.11 1.08 1.08 1.04 1.02 1.01 1 1 1 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:y P:y P:y P:x P:x D:xy P:x D:xy P:x P:y P:x P:x P:z P:y S P:x P:y P:z S P:z P:z D:xz P:z P:z P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -4.382 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -4.382 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 0.67 0.80 1.33 1.33 1.33 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.67 0.80 1.33 1.33 1.33 1.33 27 28 30 23 24 10 197 9 22 29 21 205 236 201 146 204 191 13 122 224 228 7 18 16 14 15 O O O O O W C W O O O C C C H C C O H C C W O O O O -12.086 2.00 605 A 2.93 2.90 2.73 2.65 2.60 2.34 2.12 2.05 2.02 1.97 1.77 1.64 1.61 1.51 1.43 1.36 1.33 1.22 1.20 1.13 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 3 1 1 S P:z P:z P:x P:z P:z S P:x S P:x P:y P:x P:x P:z S S P:z P:z P:y P:y D:yz P:y P:y -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -9.955 -5.048 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -9.955 -9.955 -4.382 -9.955 -5.048 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.33 0.67 1.33 0.67 0.67 1.00 1.00 1.33 0.67 1.33 1.33 0.80 1.33 0.67 145 238 223 235 235 226 119 27 143 29 223 28 223 231 153 120 30 234 25 23 5 21 236 H C C C C C H O H O C O C C H H O C O O W O C -12.030 2.00 606 A 4.68 4.14 3.94 3.81 3.16 2.63 2.34 2.27 2.24 2.19 1.53 1.37 1.36 1.35 1.22 1.22 1.20 1.17 1.13 1.08 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 S P:y S P:y P:z P:y P:x P:z P:z P:z P:x P:y S P:x S P:y P:x P:z P:z P:z P:z P:x -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -7.353 -5.048 -5.048 -5.048 -5.048 1.00 0.67 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 1.00 0.67 0.67 0.67 0.67 80 206 72 199 198 202 203 195 194 203 195 191 52 251 180 203 247 187 206 191 202 206 H C H C C C C C C C C C H C H C C N C C C C -12.015 2.00 607 A 4.28 3.75 3.56 3.44 3.40 2.71 2.43 2.40 1.68 1.48 1.48 1.48 1.45 1.32 1.24 1.12 1.11 1.11 1.01 1.01 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 S P:y P:z P:y P:z P:x P:z P:z P:y P:y S P:z P:z P:y P:y P:y -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.33 1.33 0.67 1.00 0.67 0.67 1.33 1.33 0.67 180 251 247 250 43 254 243 246 251 254 242 19 24 243 72 203 239 22 26 199 H C C C H C C C C C C O O C H C C O O C -11.994 2.00 608 A 3.00 2.20 2.14 2.08 1.90 1.77 1.73 1.70 1.61 1.55 1.51 1.38 1.34 1.33 1.30 1.20 1.19 1.17 1.13 1.09 1.06 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 3 P:y P:z P:y P:y S P:y P:x P:x P:x P:z P:x P:z D:xy D:xy P:y P:x P:x P:z P:x S D:yz -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -4.382 -4.382 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -4.382 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.80 0.80 1.33 0.67 1.33 1.33 1.33 1.00 0.80 24 236 23 21 146 22 29 28 30 228 251 224 7 3 17 247 19 12 27 52 8 O C O O H O O O O C C C W W O C O O O H W -11.981 2.00 609 A 2.41 2.05 1.94 1.91 1.75 1.72 1.72 1.60 1.60 1.43 1.40 1.35 1.28 1.14 1.09 1.04 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 P:z P:z S S P:x S P:z P:z P:z P:x P:z P:x P:z P:y P:y P:z D:yz -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -4.382 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.33 0.67 0.67 1.33 1.33 0.80 237 236 151 146 232 149 228 18 233 18 224 16 229 237 25 15 7 C C H H C H C O C O C O C C O O W -11.970 2.00 610 A 1.65 1.61 1.58 1.49 1.42 1.38 1.36 1.35 1.34 1.11 1.10 1.06 1.06 1.03 1.00 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 S S S P:x P:x P:y D:xz P:z P:x P:z P:z P:z P:x P:x P:y -6.581 -6.581 -6.581 -9.955 -9.955 -5.048 -4.382 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 1.00 1.00 1.00 1.33 1.33 0.67 0.80 0.67 1.33 0.67 0.67 0.67 1.33 0.67 0.67 160 43 81 28 30 206 4 254 32 204 245 241 18 250 202 H H H O O C W C O C C C O C C -11.952 2.00 611 A 2.36 2.00 1.59 1.47 1.45 1.40 1.30 1.25 1.12 1.11 1.09 1.07 1 1 1 1 1 1 1 1 1 1 1 1 P:z S P:x S P:y P:x P:z P:x P:z P:z S P:x -5.048 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 0.67 1.00 1.33 1.00 0.67 0.67 0.67 1.33 1.33 1.33 1.00 1.33 254 160 26 52 242 206 241 32 20 13 81 31 C H O H C C C O O O H O -11.945 2.00 612 A 3.31 2.68 2.51 2.36 2.31 2.00 2.00 1.91 1.86 1.83 1.62 1.61 1.51 1.43 1.43 1.31 1.15 1.07 1.05 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 P:z P:z S P:x S S P:x S P:z P:z P:x P:y P:x P:y P:x P:y P:x S S P:x P:x -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 219 211 92 211 107 111 220 83 215 207 215 216 210 212 218 220 219 105 112 216 208 C C H C H H C H C C C C C C C C C H H C C -11.909 2.00 613 A 4.09 3.11 3.04 2.69 2.43 2.24 2.19 2.05 1.74 1.72 1.69 1.55 1.55 1.47 1.39 1.33 1.28 1.28 1.25 1.22 1.12 1.10 1.09 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 3 1 1 1 P:z S P:z P:y S P:x S P:x S S P:z P:y P:y P:x S P:x S P:x P:y P:z S P:y D:xy P:x P:y S -5.048 -6.581 -5.048 -9.955 -6.581 -9.955 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -4.382 -5.048 -5.048 -6.581 0.67 1.00 0.67 1.33 1.00 1.33 1.00 0.67 1.00 1.00 0.67 1.33 0.67 0.67 1.00 0.67 1.00 1.33 0.67 0.67 1.00 0.67 0.80 0.67 0.67 1.00 203 73 199 14 47 15 63 206 72 52 195 13 193 191 160 202 82 13 192 191 46 203 1 194 191 49 C H C O H O H C H H C O C C H C H O C C H C W C C H -11.892 2.00 614 A 3.00 2.14 2.07 1.68 1.66 1.62 1.53 1.36 1.35 1.21 1.11 1.11 1.09 1.08 1.07 1.05 1.05 1.01 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:y P:y P:y S S P:x P:z P:z S S P:x P:z P:z -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -6.581 -9.955 -9.955 -9.955 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.33 0.67 0.67 1.00 1.00 1.33 1.33 1.33 19 17 204 25 16 14 15 31 81 76 18 254 200 160 52 26 13 20 O O C O O O O O H H O C C H H O O O -11.882 2.00 615 A 4.25 3.30 2.50 2.39 2.14 2.13 2.04 2.03 1.75 1.55 1.39 1.37 1.32 1.30 1.24 1.19 1.14 1.12 1.09 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 3 1 3 3 1 1 1 1 P:x P:x P:y P:y P:y P:z P:y P:x P:y S P:y P:z D:yz D:x2-y2 P:z D:yz D:yz P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -5.048 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.67 1.33 1.33 17 20 32 17 20 15 31 13 26 151 16 18 2 7 14 1 6 14 237 19 16 O O O O O O O O O H O O W W O W W O C O O -11.863 2.00 616 A 3.31 2.70 2.48 2.37 1.89 1.87 1.83 1.74 1.67 1.50 1.42 1.37 1.29 1.25 1.21 1.20 1.14 1.13 1.09 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:x P:x S S P:x S P:y P:x S P:z P:z P:y S P:z S D:xz P:x P:z P:x P:z -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -4.382 -5.048 -7.353 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.33 0.67 1.00 0.67 1.00 0.80 0.67 1.00 0.67 0.67 254 252 184 158 244 43 248 250 46 238 11 252 181 237 183 1 242 190 246 240 C C H H C H C C H C O C H C H W C N C C -11.825 2.00 617 A 3.68 2.52 2.37 1.47 1.45 1.43 1.40 1.37 1.29 1.27 1.24 1.21 1.14 1.11 1.09 1.08 1.04 1.01 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 3 P:z P:z P:z S P:x P:z S S P:z P:x P:z D:yz P:z P:z S D:xz P:y D:z2 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -4.382 -9.955 -5.048 -6.581 -4.382 -5.048 -4.382 1.33 1.33 0.67 1.00 0.67 1.33 1.00 1.00 1.33 0.67 0.67 0.80 1.33 0.67 1.00 0.80 0.67 0.80 11 12 238 184 254 37 153 124 28 252 237 5 38 230 158 2 248 9 O O C H C O H H O C C W O C H W C W -11.776 2.00 618 A 7.40 5.80 3.01 2.81 2.53 2.39 2.09 1.77 1.65 1.54 1.35 1.29 1.27 1.24 1.21 1.18 1.17 1.17 1.14 1.13 1.13 1.12 1.08 1.05 1.01 1 1 1 1 3 3 1 1 1 1 1 3 1 1 3 1 3 1 1 1 1 1 1 3 1 P:x P:x P:z P:z D:yz D:xy P:y P:x P:y P:z P:z D:yz P:z P:z D:z2 P:x D:z2 P:z S S P:y P:z P:z D:x2-y2 S -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -5.048 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -6.581 -6.581 -9.955 -9.955 -5.048 -4.382 -6.581 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.67 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.00 1.00 1.33 1.33 0.67 0.80 1.00 20 18 12 11 7 4 36 17 17 22 238 6 23 37 9 19 10 38 154 131 19 41 237 8 151 O O O O W W O O O O C W O O W O W O H H O O C W H -11.768 2.00 619 A 4.12 3.48 3.19 2.82 2.67 2.60 2.57 2.42 2.24 2.10 2.07 2.00 1.95 1.87 1.57 1.56 1.48 1.46 1.37 1.29 1.27 1.22 1.21 1.21 1.17 1 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 S P:x P:z P:z S P:y P:z P:x S S S P:y S P:z S P:x S P:x P:z P:x P:y S -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 0.67 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 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 204 194 50 76 206 200 192 82 239 251 202 155 179 75 251 181 191 54 187 157 203 239 192 247 49 C C H H C C C H C C C H H H C H C H N H C C C C H -11.758 2.00 620 A 3.30 3.09 3.08 2.78 2.23 2.06 2.01 2.00 1.85 1.84 1.67 1.62 1.52 1.42 1.36 1.33 1.32 1.29 1.27 1.25 1.25 1.23 1.22 1.13 1.06 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 1 1 1 1 1 1 1 1 P:y P:z S S S P:z P:y P:z S P:z P:y P:y S P:x P:y P:x S P:x P:z P:x P:z P:z S S P:x P:x P:z P:y -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.33 0.67 0.67 0.67 239 251 155 179 157 204 251 240 181 239 252 247 183 252 16 248 184 194 191 203 192 247 156 76 13 239 200 240 C C H H H C C C H C C C H C O C H C C C C C H H O C C C -11.745 2.00 621 A 4.35 3.93 3.00 2.22 2.04 1.83 1.79 1.71 1.64 1.59 1.56 1.56 1.44 1.39 1.34 1.22 1.14 1.06 1.06 1.05 1.01 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 P:x P:x P:z D:xy P:z S P:z P:y S P:z P:y P:z P:z P:z S P:z D:yz S P:z P:z D:xy -9.955 -9.955 -5.048 -4.382 -9.955 -6.581 -7.353 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -4.382 -6.581 -5.048 -5.048 -4.382 1.33 1.33 0.67 0.80 1.33 1.00 1.00 1.33 1.00 1.33 1.33 0.67 0.67 1.33 1.00 0.67 0.80 1.00 0.67 0.67 0.80 18 20 238 4 12 124 189 19 153 11 36 230 235 21 154 236 8 143 226 227 7 O O C W O H N O H O O C C O H C W H C C W -11.682 2.00 622 A 12.59 11.30 9.38 7.59 2.20 1.76 1.57 1.52 1.23 1.19 1.16 1.15 1.12 1.02 1 1 1 1 3 3 1 1 4 3 1 3 4 1 P:y P:y P:y P:y D:x2-y2 D:x2-y2 P:x P:x D:x2-y2 D:xy P:x D:z2 D:x2-y2 P:x -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 4.723 -4.382 -9.955 -4.382 4.723 -9.955 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.00 0.80 1.33 0.80 0.00 1.33 18 19 17 20 3 4 19 41 3 7 20 4 4 23 O O O O W W O O W W O W W O -11.655 2.00 623 A 3.74 3.11 2.70 2.60 2.11 2.11 2.05 1.69 1.54 1.45 1.38 1.34 1.33 1.28 1.23 1.23 1.21 1.21 1.08 1.07 1.06 1.02 1.01 1 3 1 1 1 3 1 1 3 1 1 1 1 1 3 1 1 1 1 1 1 1 1 P:x D:xy P:y P:x P:y D:xy P:y S D:xy P:z P:y S S P:x D:xy P:z P:y P:x S P:y P:y P:y P:z -9.955 -4.382 -9.955 -9.955 -5.048 -4.382 -9.955 -6.581 -4.382 -5.048 -5.048 -6.581 -6.581 -5.048 -4.382 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -9.955 -5.048 1.33 0.80 1.33 1.33 0.67 0.80 1.33 1.00 0.80 0.67 0.67 1.00 1.00 0.67 0.80 0.67 0.67 1.33 1.00 0.67 1.33 1.33 0.67 15 1 16 13 192 6 33 79 2 197 200 50 59 203 5 196 204 40 58 205 34 15 205 O W O O C W O H W C C H H C W C C O H C O O C -11.638 2.00 624 A 3.71 3.46 2.46 2.27 1.94 1.93 1.87 1.84 1.67 1.63 1.61 1.60 1.53 1.51 1.49 1.44 1.43 1.39 1.36 1.27 1.25 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 S P:z P:z P:x P:x P:x P:z S P:x S P:z S P:y P:z P:x S P:y P:y S P:z S P:y P:z -6.581 -5.048 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -5.048 1.00 0.67 0.67 0.67 1.33 1.33 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 1.00 1.33 0.67 88 209 213 222 15 13 218 96 214 109 215 117 219 221 17 91 211 217 97 219 83 14 210 H C C C O O C H C H C H C C O H C C H C H O C -11.611 2.00 625 A 13.06 8.91 5.52 5.51 2.80 2.77 1.93 1.84 1.69 1.65 1.53 1.39 1.32 1.19 1.15 1.14 1.05 1.05 1 1 1 1 1 1 1 3 1 3 1 1 3 1 1 3 1 2 P:x P:x P:x P:y P:y P:x P:x D:xy P:x D:x2-y2 P:y S D:x2-y2 P:y P:x D:x2-y2 P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -6.581 -4.382 -5.048 -9.955 -4.382 -9.955 -27.198 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.00 0.80 0.67 1.33 0.80 1.33 2.00 16 13 14 13 16 15 20 5 17 6 34 81 5 206 39 2 13 14 O O O O O O O W O W O H W C O W O O -11.605 2.00 626 A 3.99 3.19 2.50 2.32 2.25 2.10 1.84 1.80 1.76 1.76 1.74 1.65 1.62 1.60 1.49 1.46 1.23 1.21 1.19 1.16 1.15 1.09 1.08 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 P:x P:x P:x P:y S P:x S P:z P:x P:y P:y S P:x P:x P:x P:x P:x P:z S P:y P:y S P:x P:y P:z P:y -9.955 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 1.33 1.33 0.67 0.67 1.00 0.67 1.00 1.33 1.33 1.33 0.67 1.00 1.33 0.67 0.67 1.33 1.33 0.67 1.00 0.67 1.33 1.00 0.67 0.67 1.33 1.33 17 19 253 244 158 245 45 19 14 15 240 167 20 241 252 15 18 209 88 245 18 166 240 248 14 20 O O C C H C H O O O C H O C C O O C H C O H C C O O -11.582 2.00 627 A 13.98 8.10 6.86 4.42 2.36 1.57 1.56 1.52 1.37 1.31 1.28 1.21 1.18 1.03 1 1 1 1 1 3 1 1 3 1 3 1 3 1 P:y P:y P:y P:x P:y D:x2-y2 P:x P:x D:xy P:y D:x2-y2 P:y D:xy P:x -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -5.048 -4.382 -9.955 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.67 0.80 1.33 15 14 16 14 13 1 40 18 6 19 2 217 2 19 O O O O O W O O W O W C W O -11.544 2.00 628 A 3.50 2.99 2.90 2.87 2.82 2.73 2.47 2.43 2.25 2.19 2.06 2.05 2.03 2.01 1.94 1.86 1.84 1.78 1.57 1.56 1.56 1.41 1.22 1.20 1.17 1.06 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 P:x P:x P:x P:y P:x S P:y P:y P:y S S S P:z P:y S P:z P:z S P:y P:x P:x S P:z S S P:x P:x P:y S -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -5.048 -6.581 1.33 0.67 0.67 0.67 0.67 1.00 1.33 0.67 0.67 1.00 1.00 1.00 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 1.33 0.67 1.00 17 241 245 252 253 46 20 244 251 186 45 179 242 254 167 247 239 182 242 254 243 44 254 161 162 248 20 243 164 O C C C C H O C C H H H C C H C C H C C C H C H H C O C H -11.526 2.00 629 A 9.05 8.15 7.05 6.88 5.60 3.89 2.91 2.37 2.21 2.06 2.04 1.88 1.80 1.76 1.70 1.67 1.50 1.42 1.37 1.31 1.26 1.13 1.04 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 P:y P:z S S P:y S P:y P:x P:x P:x S S P:y P:y P:x P:z S S P:y P:y P:z S P:z P:y P:z -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -7.353 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 0.67 220 208 112 86 216 111 222 221 212 220 93 118 212 188 217 219 113 101 214 210 215 114 212 218 218 C C H H C H C C C C H H C N C C H H C C C H C C C -11.503 2.00 630 A 4.15 4.00 3.69 3.15 3.06 3.06 2.73 2.56 2.11 2.10 1.89 1.67 1.66 1.57 1.54 1.50 1.49 1.44 1.31 1.25 1.22 1.18 1.12 1.08 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 1 S P:z P:x P:z S P:x P:x P:y S S P:y P:x S P:y S P:y S P:z P:z P:y P:z P:y S S P:y P:x -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.00 1.00 0.67 1.33 1.00 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 71 197 191 205 78 203 199 14 59 79 193 15 74 203 56 195 47 196 203 205 193 200 51 73 204 193 H C C C H C C O H H C O H C H C H C C C C C H H C C -11.477 2.00 631 A 4.03 4.02 3.04 2.92 2.89 2.89 2.63 2.58 2.50 2.48 2.37 2.26 2.16 1.53 1.45 1.45 1.43 1.40 1.37 1.37 1.34 1.34 1.31 1.26 1.22 1.18 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 1 1 S P:y S S P:y S P:y P:x P:z P:x P:y P:z P:x S P:z P:x P:x P:z P:y P:x S P:y P:y P:y P:x P:z S P:z S -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 1.00 0.67 1.00 1.00 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 121 224 147 129 225 150 236 232 229 236 228 237 237 110 217 213 224 233 213 229 122 212 220 221 233 228 149 224 132 H C H H C H C C C C C C C H C C C C C C H C C C C C H C H -11.465 2.00 632 A 3.97 3.90 3.81 3.75 3.46 3.26 2.82 2.16 1.98 1.82 1.73 1.66 1.64 1.51 1.51 1.46 1.38 1.35 1.33 1.32 1.26 1.18 1.16 1.16 1.13 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:x P:y P:y P:z P:y P:y P:z P:x P:y P:x P:y S S S S P:y S P:z S S S P:y P:z P:x P:y -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 0.67 0.67 0.67 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 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 110 213 221 220 217 213 212 220 209 216 221 224 121 112 114 113 188 115 209 96 147 129 208 212 208 236 H C C C C C C C C C C C H H H H N H C H H H C C C C -11.425 2.00 633 A 5.16 3.93 3.31 3.23 2.99 2.90 2.78 2.65 2.48 2.29 2.28 2.28 2.20 1.93 1.84 1.80 1.78 1.71 1.54 1.50 1.40 1.37 1.36 1.28 1.28 1.25 1.23 1.22 1.20 1.17 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 1 P:y P:y P:y P:y P:x S P:y P:z S P:z P:x P:x P:x S S P:y P:y S P:y P:x S S P:x P:z P:x P:x S P:x S P:x S P:z -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 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 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 0.67 1.00 0.67 1.00 0.67 238 234 231 230 235 150 226 235 124 227 230 225 227 153 133 229 237 143 225 233 132 145 237 229 223 229 127 231 126 234 134 228 C C C C C H C C H C C C C H H C C H C C H H C C C C H C H C H C -11.304 2.00 634 A 4.23 4.15 3.38 3.30 2.49 2.43 1.87 1.60 1.52 1.52 1.29 1.27 1.23 1.21 1.16 1.15 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:x P:y P:x S P:y P:z S P:x P:x S S P:y P:y S -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -9.955 -6.581 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.33 1.00 159 182 252 241 240 253 45 244 252 167 245 225 124 184 241 23 126 H H C C C C H C C H C C H H C O H -11.281 2.00 635 A 8.58 6.74 5.77 4.24 3.59 3.44 3.16 3.00 2.82 2.51 2.46 2.31 2.28 2.23 2.04 1.96 1.69 1.54 1.39 1.32 1.23 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 S S P:x P:z P:x P:y P:x P:z P:z P:y P:y S P:z S S P:y P:y P:y P:z P:x S S P:z -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -7.353 -7.353 -6.581 -6.581 -5.048 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 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.00 1.00 0.67 74 51 204 193 196 205 192 192 204 201 193 79 197 76 59 204 196 200 187 187 58 50 196 H H C C C C C C C C C H C H H C C C N N H H C -11.277 2.00 636 A 3.13 2.77 2.35 2.14 2.11 1.55 1.39 1.18 1.14 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:y P:x P:x P:y S P:x P:x P:z -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 182 159 252 240 241 253 244 124 225 221 252 H H C C C C C H C C C -11.246 2.00 637 A 2.92 2.77 1.85 1.78 1.72 1.72 1.47 1.37 1.31 1.20 1.14 1.09 1.09 1.06 1.04 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:x S P:x P:x P:x P:z P:z S S P:z D:xz P:y P:z P:z P:z -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -6.581 -5.048 -4.382 -5.048 -9.955 -5.048 -9.955 0.67 1.00 0.67 0.67 1.33 0.67 0.67 1.00 1.00 0.67 0.80 0.67 1.33 0.67 1.33 221 114 209 213 34 208 220 110 182 212 10 212 29 216 14 C H C C O C C H H C W C O C O -11.231 2.00 638 A 4.24 3.94 3.71 2.88 2.49 2.44 2.11 2.08 1.79 1.64 1.55 1.42 1.40 1.31 1.25 1.25 1.19 1.19 1.13 1.00 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 P:x S P:z P:z P:x P:z S P:x P:y S P:z P:x P:x S P:x D:xz P:x P:z S D:xz P:z -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -4.382 -9.955 -9.955 -6.581 -4.382 -9.955 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 1.33 0.67 1.00 1.33 0.80 1.33 1.33 1.00 0.80 1.33 221 114 208 220 209 216 86 213 212 110 212 36 217 94 15 10 30 33 113 9 19 C H C C C C H C C H C O C H O W O O H W O -11.184 2.00 639 A 2.77 2.22 2.03 1.99 1.99 1.94 1.92 1.81 1.73 1.46 1.26 1.14 1.11 1.09 1.09 1.05 1 1 3 3 1 3 1 1 1 1 1 1 3 1 1 1 P:y P:y D:yz D:xz P:z D:yz S P:z P:y P:z P:y S D:yz P:z P:y S -5.048 -5.048 -4.382 -4.382 -9.955 -4.382 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -4.382 -9.955 -5.048 -6.581 0.67 0.67 0.80 0.80 1.33 0.80 1.00 1.33 1.33 1.33 1.33 1.00 0.80 1.33 0.67 1.00 203 195 9 3 21 5 71 29 39 17 37 56 3 39 226 126 C C W W O W H O O O O H W O C H -11.146 2.00 640 A 6.73 5.68 3.12 2.90 2.88 2.70 2.54 2.50 2.46 2.17 1.95 1.80 1.42 1.37 1.31 1.31 1.23 1.16 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 2 1 1 1 1 P:x P:x S P:y S P:z P:x S P:x S P:y P:y S S P:y P:y P:x P:x S S P:y P:z -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 5.519 -6.581 -6.581 -5.048 -5.048 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.00 1.00 1.00 0.67 0.67 243 251 164 239 156 247 246 181 254 163 243 247 180 179 251 250 239 243 46 185 242 252 C C H C H C C H C H C C H H C C C C H H C C -11.131 2.00 641 A 3.26 2.62 2.25 2.15 2.15 2.09 2.07 1.85 1.72 1.69 1.63 1.38 1.26 1.14 1.08 1.01 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:z P:z S P:y S S S P:y S P:z P:x -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 0.67 0.67 198 206 194 195 198 202 206 61 203 54 81 62 194 53 199 223 C C C C C C C H C H H H C H C C -11.116 2.00 642 A 2.70 2.11 2.11 1.61 1.56 1.53 1.46 1.38 1.34 1.33 1.31 1.25 1.21 1.17 1.16 1.14 1.10 1.07 1.05 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 P:x P:x S P:y P:y S P:z P:y S S S P:z P:z P:y P:z S P:z P:z P:y S -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 0.67 0.67 0.67 1.00 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 223 235 227 127 198 206 119 189 236 147 121 145 202 206 231 194 120 237 198 224 81 C C C H C C H N C H H H C C C C H C C C H -11.094 2.00 643 A 6.10 4.56 4.07 3.70 3.60 3.59 2.78 2.76 2.27 2.07 1.67 1.42 1.38 1.33 1.15 1.05 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y S S S S S S P:x S P:x P:z S S S P:z -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -9.955 0.67 0.67 0.67 1.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.33 211 219 207 83 91 107 92 109 84 208 85 212 209 93 88 113 36 C C C H H H H H H C H C C H H H O -11.074 2.00 644 A 2.40 2.39 2.04 1.92 1.81 1.77 1.74 1.63 1.60 1.48 1.43 1.38 1.36 1.31 1.28 1.25 1.23 1.18 1.13 1.13 1.12 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 1 3 3 1 3 1 1 1 1 1 P:y P:y S P:z P:z P:y S P:y S P:y S P:z S P:y S S P:y D:yz D:yz P:y D:yz P:x P:y P:z P:y S -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -7.353 -6.581 -9.955 -6.581 -5.048 -6.581 -9.955 -6.581 -6.581 -5.048 -4.382 -4.382 -5.048 -4.382 -5.048 -5.048 -5.048 -5.048 -6.581 0.67 0.67 1.00 1.33 1.33 0.67 1.00 1.00 1.00 1.33 1.00 0.67 1.00 1.33 1.00 1.00 0.67 0.80 0.80 0.67 0.80 0.67 0.67 0.67 0.67 1.00 219 211 83 20 17 207 109 188 92 32 90 208 84 31 91 86 208 3 4 214 5 210 210 218 220 107 C C H O O C H N H O H C H O H H C W W C W C C C C H -11.028 2.00 645 A 2.23 1.96 1.92 1.82 1.66 1.65 1.38 1.36 1.36 1.36 1.26 1.25 1.22 1.19 1.18 1.09 1.09 1.08 1.01 1 1 3 1 1 1 1 1 1 1 1 1 3 1 3 1 1 1 1 P:y P:y D:yz P:y P:y P:z P:y P:y P:y P:z S S D:yz P:z D:yz P:z P:y S P:y -9.955 -5.048 -4.382 -5.048 -5.048 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -6.581 -4.382 -5.048 -4.382 -9.955 -9.955 -6.581 -5.048 1.33 0.67 0.80 0.67 0.67 1.33 1.33 0.67 0.67 1.33 1.00 1.00 0.80 0.67 0.80 1.33 1.33 1.00 0.67 25 195 7 214 203 41 32 191 222 14 98 77 2 218 5 39 41 56 205 O C W C C O O C C O H H W C W O O H C -11.012 2.00 646 A 2.48 2.35 1.97 1.84 1.76 1.64 1.49 1.48 1.48 1.39 1.38 1.36 1.32 1.28 1.23 1.23 1.21 1.10 1.10 1.10 1.09 1.04 1.03 1.02 1 1 1 1 1 1 1 1 3 1 1 3 1 3 1 1 1 1 1 3 1 1 1 1 P:y P:x P:z P:x P:y S P:x P:x D:xz S P:x D:xz P:y D:xz P:x P:z P:x P:z P:x D:xz S P:z P:z P:z -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -4.382 -6.581 -5.048 -4.382 -5.048 -4.382 -5.048 -9.955 -5.048 -9.955 -5.048 -4.382 -6.581 -9.955 -9.955 -9.955 0.67 1.33 0.67 1.33 0.67 1.00 1.33 1.33 0.80 1.00 0.67 0.80 0.67 0.80 0.67 1.33 0.67 1.33 0.67 0.80 1.00 1.33 1.33 1.33 214 25 218 26 222 98 35 31 3 90 210 5 210 6 242 16 214 13 246 7 118 35 17 33 C O C O C H O O W H C W C W C O C O C W H O O O -10.988 2.00 647 A 5.76 5.04 3.96 3.80 3.50 3.25 3.14 2.75 2.55 2.26 1.78 1.61 1.50 1.43 1.37 1.31 1.29 1.26 1.06 1 1 1 3 3 1 1 3 1 3 1 1 1 1 1 1 1 1 1 P:y P:x P:z D:yz D:yz P:z P:z D:xz P:z D:xz P:z P:y P:x P:y P:y P:z P:z P:z P:z -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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 1.33 1.33 1.33 26 32 40 8 6 42 36 4 34 2 24 31 31 25 42 33 22 28 35 O O O W W O O W O W O O O O O O O O O -10.953 2.00 648 A 3.97 3.17 3.08 1.77 1.72 1.67 1.56 1.39 1.32 1.31 1.27 1.20 1.18 1.08 1.08 1.07 1.05 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 P:x P:x P:x P:y S S S P:y S S S S D:yz P:x P:y P:y S P:y P:x -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -4.382 -7.353 -5.048 -5.048 -6.581 -5.048 -9.955 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.80 1.00 0.67 0.67 1.00 0.67 1.33 242 246 254 253 161 185 77 250 162 46 158 169 8 190 195 203 170 248 17 C C C C H H H C H H H H W N C C H C O -10.952 2.00 649 A 2.15 1.76 1.75 1.47 1.45 1.43 1.35 1.34 1.30 1.26 1.22 1.22 1.20 1.19 1.17 1.13 1.02 1.00 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 P:y P:y S P:x S P:y P:y P:z P:z P:y D:yz P:z P:x P:y P:y P:y P:y P:y -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -9.955 -9.955 -5.048 -4.382 -5.048 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.33 1.33 0.67 0.80 0.67 0.67 1.33 0.67 1.33 0.67 1.33 200 203 77 242 50 194 187 41 16 195 7 196 246 31 204 25 192 32 C C H C H C N O O C W C C O C O C O -10.853 2.00 650 A 4.59 4.58 4.19 4.12 3.58 3.36 3.00 2.71 2.63 2.50 2.41 2.36 1.75 1.72 1.58 1.53 1.43 1.37 1.31 1.31 1.15 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 P:x P:x P:x P:z P:z S P:x P:x P:x P:x S S P:x S P:z S S P:y P:y P:z P:z S P:x -5.048 -5.048 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -9.955 0.67 0.67 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 0.67 1.00 1.33 220 212 208 31 32 111 30 29 28 27 93 85 219 108 207 110 95 221 213 36 211 116 34 C C C O O H O O O O H H C H C H H C C O C H O -10.816 2.00 651 A 8.63 8.21 5.70 5.33 5.25 4.34 2.25 2.14 1.88 1.66 1.30 1.24 1.09 1.09 1.08 1.04 1.03 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 4 1 P:z P:z P:y P:y P:y P:y D:x2-y2 D:x2-y2 P:z P:z P:z P:z P:x S P:z D:x2-y2 P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -5.048 4.723 -5.048 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.00 0.67 0.00 0.67 26 25 23 22 24 21 10 9 32 31 41 40 27 57 230 10 205 O O O O O O W W O O O O O H C W C -10.796 2.00 652 A 8.37 8.30 5.48 4.75 4.30 3.33 3.04 3.01 2.90 2.51 2.19 2.13 1.47 1.25 1.21 1.13 1.06 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 P:z P:z P:z S P:z P:x P:z P:z P:z P:x S P:x P:x P:z P:z P:z P:x P:x P:x -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 5.519 5.519 5.519 -9.955 -5.048 -5.048 0.67 0.67 0.67 1.00 0.67 0.67 1.33 1.33 0.67 1.33 1.00 1.33 1.33 0.00 0.00 0.00 1.33 0.67 0.67 215 219 207 108 211 219 31 32 222 28 116 29 30 215 211 219 27 218 211 C C C H C C O O C O H O O C C C O C C -10.774 2.00 653 A 5.44 5.22 2.07 2.01 1.97 1.89 1.86 1.78 1.75 1.72 1.67 1.51 1.49 1.47 1.42 1.37 1.33 1.33 1.31 1.31 1.24 1.21 1.15 1.06 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 P:z P:z P:z S P:x P:y P:x P:z P:y P:x P:x P:z P:y P:y S S S P:z P:y P:y S P:x S S S S -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -6.581 -6.581 -6.581 0.67 0.67 1.33 1.00 0.67 0.67 0.67 1.33 0.67 0.67 1.33 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.33 1.00 1.00 1.00 1.00 219 215 32 148 220 229 208 31 213 212 28 207 225 221 131 95 85 211 237 236 151 29 111 93 87 100 C C O H C C C O C C O C C C H H H C C C H O H H H H -10.757 2.00 654 A 6.69 5.87 5.86 5.81 4.85 4.59 4.45 3.71 2.24 2.08 1.80 1.78 1.67 1.49 1.34 1.31 1.29 1.29 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z S S P:z P:x P:x P:x P:y S S S P:x P:x P:x P:y S P:y -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 183 252 244 165 157 240 253 249 244 252 185 168 176 252 240 239 245 45 248 H C C H H C C C C C H H H C C C C H C -10.740 2.00 655 A 3.81 3.62 2.83 2.60 2.44 2.27 2.15 1.95 1.84 1.70 1.63 1.39 1.33 1.33 1.27 1.25 1.20 1.13 1.12 1.09 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 1 S P:z P:z P:x P:x P:x P:y P:y P:y S P:x P:x S S P:y P:x P:x P:y S S P:y P:x P:x P:z -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -9.955 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 1.33 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1.00 1.33 1.33 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 148 32 31 27 29 228 229 236 225 131 28 30 151 123 237 225 236 232 165 183 228 253 237 244 H O O O O C C C C H O O H H C C C C H H C C C C -10.732 2.00 656 A 4.98 4.05 3.97 3.94 3.88 3.36 3.26 3.12 3.10 2.93 2.84 2.79 2.75 2.64 2.33 2.30 2.12 1.96 1.72 1.45 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 S P:x P:x P:x P:z P:y S P:z S P:y S P:y P:y P:z P:y P:y -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 -9.955 -9.955 -5.048 -5.048 -9.955 0.67 1.00 0.67 1.33 1.00 0.67 0.67 0.67 1.33 0.67 1.00 0.67 1.00 1.33 1.00 1.33 1.33 0.67 0.67 1.33 205 75 201 25 57 196 204 192 26 197 49 204 77 22 60 21 24 196 200 23 C H C O H C C C O C H C H O H O O C C O -10.683 2.00 657 A 4.10 3.88 3.85 3.53 3.20 3.13 3.03 2.99 2.98 2.85 2.67 2.51 2.50 2.41 2.38 2.24 1.92 1.91 1.69 1.63 1.36 1.36 1.34 1.29 1.28 1.27 1.18 1.17 1.16 1.15 1.14 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 S P:z S S S P:x P:x P:y P:x S S P:y P:z S S P:y P:y P:y S P:z S P:x S P:z P:y S P:z S S P:z P:x S P:x -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 1.00 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 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 0.67 0.67 1.00 0.67 54 205 62 77 47 206 198 197 194 82 55 191 201 79 73 203 192 195 68 204 60 195 49 198 187 53 194 61 75 199 203 80 196 H C H H H C C C C H H C C H H C C C H C H C H C N H C H H C C H C -10.651 2.00 658 A 6.45 5.35 4.56 4.08 3.99 3.67 3.34 3.14 2.68 2.66 2.57 2.32 2.29 2.14 2.05 1.99 1.87 1.78 1.78 1.78 1.74 1.73 1.51 1.46 1.44 1.39 1.13 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 2 1 1 P:y S P:y P:y S S S S S S P:z S P:x P:x P:x P:y P:x S P:x P:z P:z P:x P:z P:y P:z P:y S S -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -6.581 -6.581 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 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.00 1.00 1.00 253 185 245 249 162 170 155 163 181 44 254 168 245 240 251 246 190 45 243 243 246 239 251 242 242 249 176 43 C H C C H H H H H H C H C C C C N H C C C C C C C C H H -10.612 2.00 659 A 5.04 4.59 4.35 4.01 3.59 3.39 3.33 3.32 2.34 2.15 1.97 1.97 1.97 1.86 1.63 1.49 1.38 1.32 1.16 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 P:z P:z S S S S P:z S P:z P:z P:z P:z P:x S P:x P:z P:y S P:z P:x P:x -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -9.955 0.67 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.33 1.33 1.33 1.33 0.67 1.00 1.33 0.67 0.67 1.00 1.33 0.67 1.33 235 227 143 128 127 119 223 120 30 36 27 28 227 145 29 237 227 149 35 223 32 C C H H H H C H O O O O C H O C C H O C O -10.543 2.00 660 A 3.06 2.74 2.61 2.52 2.51 2.49 2.45 2.34 1.98 1.79 1.79 1.63 1.61 1.40 1.29 1.23 1.23 1.15 1.13 1.11 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 P:y S S P:x P:x S P:y P:x S S S P:z P:z P:x S P:x P:z P:z P:y P:x S P:x -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -5.048 0.67 1.00 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 0.67 1.33 0.67 1.33 0.67 1.00 0.67 213 100 95 219 211 107 221 215 108 115 87 219 215 236 130 228 22 216 41 232 99 209 C H H C C H C C H H H C C C H C O C O C H C -10.535 2.00 661 A 6.02 4.15 3.29 2.57 2.46 2.28 2.14 1.89 1.87 1.85 1.81 1.74 1.67 1.58 1.46 1.38 1.33 1.23 1.22 1.17 1.14 1.11 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:z S P:z S P:z S S P:z P:x P:x S P:x P:z P:y P:x S P:y P:z P:y P:z P:z S S P:x -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -9.955 -6.581 -5.048 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 -6.581 -6.581 -5.048 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 1.33 1.00 0.67 1.33 1.33 0.67 1.00 1.33 1.33 0.67 1.33 0.67 1.00 1.00 0.67 226 125 230 133 238 126 134 27 236 35 148 228 30 24 232 154 21 28 235 35 237 153 149 225 C H C H C H H O C O H C O O C H O O C O C H H C -10.529 2.00 662 A 4.95 4.64 4.56 3.91 2.14 1.87 1.68 1.57 1.53 1.52 1.49 1.48 1.47 1.46 1.37 1.35 1.32 1.16 1.15 1.09 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 2 P:x P:x S P:x S P:x P:x P:x P:y S P:y P:y P:y P:z S S S P:y S S P:y P:x -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -9.955 5.519 0.67 0.67 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 1.33 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.33 0.00 236 228 130 232 154 211 219 215 234 108 238 213 41 238 148 122 100 221 107 95 36 232 C C H C H C C C C H C C O C H H H C H H O C -10.496 2.00 663 A 4.88 4.40 4.06 3.79 3.44 2.18 2.00 1.86 1.85 1.70 1.67 1.60 1.35 1.35 1.30 1.26 1.22 1.19 1.12 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 3 1 1 1 P:y P:x P:x S P:x P:y P:y P:z P:y P:z D:xy P:z P:y P:y S D:z2 P:y P:y P:z -9.955 -5.048 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -6.581 -4.382 -9.955 -9.955 -9.955 1.33 0.67 0.67 1.00 0.67 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.00 0.80 1.33 1.33 1.33 41 236 228 130 232 35 24 21 36 22 3 24 19 21 148 7 20 39 23 O C C H C O O O O O W O O O H W O O O -10.491 2.00 664 A 3.58 2.85 2.14 2.09 2.02 1.98 1.95 1.86 1.64 1.62 1.35 1.18 1.16 1.16 1.11 1.09 1.06 1.04 1.02 1.00 1 1 1 1 1 1 3 1 1 3 1 1 1 1 1 1 3 1 1 1 P:x P:x P:x P:x P:x P:x D:xy P:y P:x D:xy P:z P:x P:x P:z S S D:z2 P:y S P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -5.048 -4.382 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -4.382 -9.955 -6.581 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 0.67 0.80 1.33 1.33 1.33 1.33 1.00 1.00 0.80 1.33 1.00 1.33 36 19 41 42 35 17 7 235 223 8 27 34 30 28 127 143 4 41 148 40 O O O O O O W C C W O O O O H H W O H O -10.462 2.00 665 A 4.42 3.74 2.90 2.79 2.69 2.62 2.57 1.96 1.90 1.40 1.39 1.13 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:x P:x S P:x P:y P:y P:y P:y P:x S -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 0.67 1.00 1.00 0.67 0.67 1.00 1.33 0.67 0.67 1.33 0.67 0.67 1.00 211 108 99 215 219 109 36 219 215 42 213 221 111 C H H C C H O C C O C C H -10.456 2.00 666 A 6.48 6.34 3.66 3.13 2.92 2.76 2.70 2.67 2.08 1.82 1.82 1.74 1.66 1.41 1.13 1.11 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y S P:x P:y P:y P:x P:x S S P:y P:y P:y P:z P:z P:z P:y -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 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 0.67 0.67 0.67 0.00 238 234 152 235 226 235 231 238 144 134 227 231 230 230 223 226 234 C C H C C C C C H H C C C C C C C -10.441 2.00 667 A 7.77 7.77 6.32 6.11 5.77 4.36 2.27 2.06 1.93 1.90 1.90 1.65 1.48 1.46 1.42 1.41 1.25 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:x S P:x S P:x S P:z P:y S S S P:y S P:x S P:x P:z P:z -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -9.955 -6.581 5.519 -5.048 -5.048 0.67 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.00 0.00 0.67 0.67 201 68 197 59 205 79 197 205 77 67 60 201 51 35 78 201 201 204 C H C H C H C C H H H C H O H C C C -10.434 2.00 668 A 4.36 3.94 3.37 2.63 2.36 2.31 2.27 2.08 2.06 1.94 1.71 1.65 1.58 1.58 1.52 1.38 1.22 1.17 1.07 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y S P:x P:z S P:x P:z P:z P:x P:y P:x P:y P:z S P:x S P:x P:x P:x -6.581 -9.955 -6.581 -9.955 -5.048 -6.581 -9.955 -5.048 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 1.00 1.33 1.00 1.33 0.67 1.00 1.33 0.67 0.67 0.67 1.33 0.67 1.33 1.33 1.00 0.67 1.00 0.67 1.33 0.67 176 41 167 35 249 45 36 253 245 249 42 253 40 38 168 222 98 245 33 214 H O H O C H O C C C O C O O H C H C O C -10.428 2.00 669 A 5.26 4.83 4.37 4.16 3.43 2.80 1.95 1.88 1.54 1.47 1.36 1.32 1.24 1.20 1.18 1.17 1.12 1.10 1.05 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 S P:z S P:z P:z S P:x P:y S P:y P:y P:x S S P:x P:y P:x S P:y S P:y -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 1.00 0.67 1.00 0.67 0.67 1.00 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.00 1.33 0.67 0.67 1.00 0.67 1.00 0.67 176 249 167 253 245 45 35 245 168 40 33 249 175 159 36 205 253 185 201 60 197 H C H C C H O C H O O C H H O C C H C H C -10.402 2.00 670 A 2.40 1.94 1.92 1.82 1.69 1.64 1.62 1.55 1.54 1.52 1.48 1.46 1.45 1.27 1.26 1.23 1.23 1.15 1.09 1.05 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 1 P:x P:y P:z S P:z P:z S P:z P:y P:x P:z S P:z S P:x S P:z P:z P:y S P:z P:y S S -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -6.581 -5.048 -6.581 -9.955 -6.581 -5.048 -9.955 -9.955 -6.581 -5.048 -5.048 -6.581 -6.581 1.33 0.67 1.33 1.00 1.33 1.33 1.00 0.67 1.33 1.33 1.33 1.00 0.67 1.00 1.33 1.00 0.67 1.33 1.33 1.00 0.67 0.67 1.00 1.00 35 251 27 163 28 36 175 249 42 42 30 179 243 186 37 155 253 29 35 170 246 243 169 164 O C O H O O H C O O O H C H O H C O O H C C H H -10.375 2.00 671 A 3.26 2.63 2.63 2.52 2.12 2.03 2.02 1.95 1.87 1.83 1.65 1.61 1.58 1.55 1.37 1.36 1.35 1.34 1.30 1.23 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 S S P:y P:x P:y P:z P:y P:z P:x S P:y P:y S S P:z P:z P:y P:z D:yz S P:z -6.581 -6.581 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 -5.048 -6.581 -6.581 -5.048 -9.955 -9.955 -9.955 -4.382 -6.581 -9.955 1.00 1.00 0.67 0.67 1.33 1.33 1.33 1.33 0.67 1.00 1.33 0.67 1.00 1.00 0.67 1.33 1.33 1.33 0.80 1.00 1.33 98 97 214 214 37 24 42 22 222 89 41 222 117 90 221 21 26 41 9 118 42 H H C C O O O O C H O C H H C O O O W H O -10.354 2.00 672 A 6.34 3.03 2.76 2.20 2.14 2.06 1.92 1.82 1.80 1.72 1.64 1.53 1.48 1.23 1.17 1.15 1.13 1.10 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 P:x S P:x S P:x S P:x S P:x S S P:x P:x S P:z P:y S P:z P:x P:y S -9.955 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 1.33 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.33 0.67 1.00 0.67 1.33 1.00 1.33 0.67 1.33 1.00 33 67 206 81 195 78 198 62 194 55 73 14 201 47 203 39 54 37 203 42 53 O H C H C H C H C H H O C H C O H O C O H -10.346 2.00 673 A 3.00 2.22 2.09 1.97 1.78 1.65 1.49 1.40 1.37 1.35 1.32 1.31 1.29 1.27 1.18 1.15 1.12 1.09 1.08 1.07 1.04 1.01 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:z P:z P:x P:x P:z D:xz P:x S P:x P:y P:x S P:y P:z P:y S P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -6.581 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -5.048 -6.581 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 1.00 0.67 1.33 1.33 1.00 0.67 1.33 0.67 1.00 1.33 1.33 1.33 39 42 34 27 29 38 31 30 10 195 138 203 15 35 55 243 28 232 164 14 37 33 O O O O O O O O W C H C O O H C O C H O O O -10.328 2.00 674 A 8.34 4.20 3.91 2.36 1.40 1.24 1.18 1.10 1.09 1.09 1.07 1.04 1.04 1.03 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:x P:y P:y P:x P:x P:x P:y S P:x S P:x P:x D:x2-y2 S P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -6.581 -9.955 -9.955 -4.382 -6.581 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 0.67 0.67 1.00 1.33 1.00 1.33 1.33 0.80 1.00 1.33 1.33 33 41 39 35 16 195 243 55 42 164 39 41 5 67 35 14 O O O O O C C H O H O O W H O O -10.323 2.00 675 A 3.71 3.40 3.24 2.85 2.32 2.24 2.24 2.06 1.67 1.45 1.30 1.28 1.17 1.09 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S P:y P:y S P:z P:x P:z S P:y P:x P:z P:x P:z P:y P:z -6.581 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.00 0.67 0.67 1.00 1.33 1.33 1.33 1.00 0.67 1.33 1.33 1.33 1.33 1.33 1.33 138 232 228 129 21 24 15 147 236 28 23 40 18 38 33 H C C H O O O H C O O O O O O -10.310 2.00 676 A 3.11 2.64 2.58 2.41 1.86 1.80 1.67 1.66 1.53 1.44 1.37 1.35 1.34 1.30 1.29 1.28 1.27 1.24 1.21 1.20 1.15 1.15 1.14 1.11 1.07 1.06 1 1 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 3 3 P:y P:x P:y P:y P:z P:y P:y P:y D:yz P:y P:y P:y P:z P:x D:yz P:y P:x P:x P:z P:y P:x P:x P:x P:z D:xy D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 29 35 28 41 15 33 40 20 4 18 17 38 18 21 10 42 13 34 24 32 39 40 33 23 6 1 O O O O O O O O W O O O O O W O O O O O O O O O W W -10.293 2.00 677 A 4.62 3.68 2.52 2.42 2.21 2.19 1.92 1.90 1.76 1.63 1.62 1.41 1.28 1.24 1.06 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:y P:y S P:y P:z P:y P:z P:z S P:y -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -6.581 -9.955 1.33 1.33 1.33 1.00 1.33 1.33 0.67 1.00 0.67 1.33 1.33 1.33 0.67 1.00 1.33 36 33 34 138 35 42 232 129 228 23 40 22 251 147 14 O O O H O O C H C O O O C H O -10.283 2.00 678 A 6.48 6.30 5.85 4.55 3.70 3.60 2.78 2.74 2.62 2.53 1.50 1.47 1.31 1.25 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:z S P:z S P:y P:z P:y S P:z P:z P:y P:x P:z -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -5.048 -9.955 -9.955 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 1.33 1.00 0.67 1.33 0.67 1.33 1.33 137 138 232 146 236 147 232 224 42 129 228 15 236 34 14 H H C H C H C C O H C O C O O -10.254 2.00 679 A 3.97 3.92 3.55 2.37 2.19 2.16 2.11 2.02 1.95 1.84 1.82 1.72 1.62 1.60 1.57 1.46 1.44 1.24 1.10 1.09 1 1 1 1 3 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y D:xy P:z P:y D:xy P:x P:y P:x P:x P:x P:x P:z P:y P:x P:z S P:x -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 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 1.00 1.33 39 28 29 41 10 13 34 9 26 32 23 41 25 24 18 31 22 20 67 21 O O O O W O O W O O O O O O O O O O H O -10.241 2.00 680 A 3.83 3.79 2.88 2.74 2.53 2.52 1.97 1.87 1.74 1.62 1.45 1.29 1.27 1.02 1.02 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 P:z P:z P:x P:z P:y P:y P:y P:x P:z P:z S S D:xz D:xy D:yz -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -4.382 -4.382 -4.382 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.00 0.80 0.80 0.80 16 17 21 13 27 30 37 24 20 41 100 67 6 10 9 O O O O O O O O O O H H W W W -10.227 2.00 681 A 7.20 4.85 4.27 4.09 3.61 3.16 2.79 2.01 1.98 1.62 1.56 1.55 1.55 1.32 1.32 1.27 1.25 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 S P:y S P:x P:y S P:z P:z P:x P:z S S P:x S P:x P:x P:z S P:z S -6.581 -9.955 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 1.00 1.33 1.00 0.67 1.33 1.00 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.33 0.67 1.00 0.67 1.00 175 41 186 249 42 176 249 241 253 253 67 45 245 156 241 35 201 167 245 78 H O H C O H C C C C H H C H C O C H C H -10.223 2.00 682 A 5.20 4.86 4.86 4.39 2.88 2.84 2.55 2.45 2.38 2.29 1.74 1.30 1.21 1.18 1.15 1.09 1.01 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x S S P:y S S P:y P:y S S P:y S P:y P:z P:x P:x P:z S -9.955 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -5.048 -6.581 -9.955 -5.048 -9.955 -9.955 -5.048 -6.581 1.33 1.00 1.00 0.67 1.00 1.00 0.67 1.33 1.00 1.00 0.67 1.00 1.33 0.67 1.33 1.33 0.67 1.00 36 100 99 215 107 109 219 39 91 92 211 137 40 232 34 15 201 68 O H H C H H C O H H C H O C O O C H -10.220 2.00 683 A 3.30 1.67 1.57 1.56 1.50 1.42 1.41 1.35 1.30 1.22 1.18 1.17 1.14 1.13 1.10 1.10 1.06 1.04 1.04 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:z P:x P:y P:x P:x P:x P:x P:y D:xy S P:y S S S P:y P:x P:x P:y -9.955 -5.048 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 -9.955 -4.382 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -9.955 -5.048 1.33 0.67 0.67 0.67 1.33 0.67 1.33 1.33 1.33 0.67 1.33 0.80 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.33 0.67 35 254 251 246 41 249 36 20 38 242 40 3 100 253 99 180 168 245 34 33 215 O C C C O C O O O C O W H C H H H C O O C -10.192 2.00 684 A 3.61 3.26 2.90 2.55 2.19 1.95 1.84 1.76 1.67 1.58 1.52 1.51 1.45 1.40 1.36 1.32 1.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:x S S S S S P:y P:y S P:z P:y P:z S S -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 1.00 1.00 0.67 1.33 1.00 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 100 99 215 36 92 107 175 109 91 219 254 137 246 211 232 176 186 H H C O H H H H H C C H C C C H H -10.183 2.00 685 A 2.22 1.74 1.59 1.50 1.39 1.38 1.35 1.33 1.26 1.26 1.24 1.15 1.14 1.08 1.07 1.05 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 1 P:x P:z P:y P:x P:y P:x S S P:z S S S P:x P:z P:y P:z S P:y S P:y -5.048 -5.048 -9.955 -9.955 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 0.67 0.67 1.33 1.33 0.67 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.33 1.33 0.67 1.33 1.00 1.33 1.00 1.33 198 201 35 22 206 194 68 175 206 81 67 100 23 13 194 20 53 29 99 28 C C O O C C H H C H H H O O C O H O H O -10.152 2.00 686 A 7.79 6.66 3.73 3.05 3.05 2.76 1.87 1.71 1.37 1.03 1.03 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:x P:y P:y P:x S P:z S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 39 40 36 35 33 42 41 35 67 17 137 O O O O O O O O H O H -10.130 2.00 687 A 9.88 5.57 5.38 5.22 4.08 1.81 1.53 1.43 1.35 1.31 1.25 1.15 1.13 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:y P:x P:z P:z P:z P:x P:y P:z P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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 1.33 42 40 36 41 35 206 202 26 33 39 38 34 40 32 O O O O O C C O O O O O O O -10.104 2.00 688 A 2.82 2.14 2.03 1.89 1.84 1.64 1.60 1.36 1.32 1.29 1.28 1.23 1.15 1.09 1.08 1.05 1.04 1.04 1.03 1.02 1.01 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 3 1 1 1 P:y P:x S P:x S P:y P:y D:xy P:x P:x P:y S P:x P:x P:z S S D:yz S P:z P:y -9.955 -5.048 -6.581 -9.955 -6.581 -9.955 -9.955 -4.382 -9.955 -5.048 -5.048 -6.581 -5.048 -9.955 -5.048 -6.581 -6.581 -4.382 -6.581 -9.955 -5.048 1.33 0.67 1.00 1.33 1.00 1.33 1.33 0.80 1.33 0.67 0.67 1.00 0.67 1.33 0.67 1.00 1.00 0.80 1.00 1.33 0.67 33 191 71 39 48 16 40 1 14 203 197 137 195 34 232 55 81 2 56 41 193 O C H O H O O W O C C H C O C H H W H O C -10.097 2.00 689 A 3.95 3.94 3.56 2.13 2.05 1.97 1.89 1.88 1.76 1.73 1.69 1.49 1.45 1.43 1.39 1.33 1.32 1.13 1.11 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 P:z P:z P:z P:y P:y P:x P:z P:y S P:z P:x P:z P:y S S P:z P:y P:y P:y S P:z -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 0.67 1.33 0.67 1.33 1.33 1.33 0.67 0.67 1.00 1.33 0.67 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 202 38 206 39 40 35 203 254 62 37 206 194 251 81 60 198 250 247 199 52 199 C O C O O O C C H O C C C H H C C C C H C -10.075 2.00 690 A 14.05 9.26 4.30 1.99 1.77 1.68 1.57 1.43 1.22 1.13 1.10 1.09 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 3 1 1 P:x P:x P:z P:z P:z P:z S P:x P:z P:x P:x D:x2-y2 S P:y -9.955 -9.955 -9.955 -5.048 -5.048 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -4.382 -6.581 -5.048 1.33 1.33 1.33 0.67 0.67 1.33 1.00 0.67 1.33 1.33 1.33 0.80 1.00 0.67 34 33 38 206 202 37 80 203 34 29 31 2 72 191 O O O C C O H C O O O W H C -10.073 2.00 691 A 4.03 3.48 2.09 2.03 1.81 1.78 1.75 1.72 1.69 1.53 1.51 1.51 1.47 1.43 1.42 1.32 1.31 1.29 1.27 1.25 1.24 1.23 1.23 1.18 1.17 1.05 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 P:z P:z P:z P:z P:y P:z P:y D:yz P:z P:z P:z P:z P:y P:z P:y P:z P:z P:z P:z P:z P:z S D:xz P:x P:z P:z -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -4.382 -9.955 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -4.382 -9.955 -9.955 -9.955 1.33 1.33 0.67 1.33 0.67 1.33 0.67 0.80 1.33 1.33 1.33 0.67 0.67 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 1.00 0.80 1.33 1.33 1.33 34 40 251 33 251 27 247 6 41 22 28 247 254 254 250 42 31 26 24 39 23 180 1 36 36 21 O O C O C O C W O O O C C C C O O O O O O H W O O O -10.055 2.00 692 A 6.82 5.90 4.14 2.87 1.96 1.78 1.71 1.69 1.53 1.34 1.17 1.16 1.12 1.08 1.06 1.04 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:y P:z P:y P:z P:x P:z P:z P:x P:z P:z P:y D:z2 P:x P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 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 40 38 39 37 34 42 39 38 14 12 41 10 23 22 18 36 O O O O O O O O O O O W O O O O -10.023 2.00 693 A 3.73 3.05 2.76 2.43 2.40 2.14 2.12 2.10 2.08 1.87 1.84 1.48 1.45 1.38 1.32 1.32 1.30 1.29 1.25 1.24 1.16 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:z P:z P:z P:z P:y P:z P:y P:y P:z P:y P:y P:z S P:z P:z P:y S P:y S P:x S -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -5.048 -9.955 -9.955 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 1.33 0.67 1.33 0.67 1.33 0.67 1.33 0.67 0.67 1.33 1.33 0.67 0.67 1.00 1.33 0.67 0.67 1.00 0.67 1.00 0.67 1.00 40 254 35 251 39 247 40 246 251 36 39 250 247 170 22 250 242 43 254 46 250 180 O C O C O C O C C O O C C H O C C H C H C H -9.994 2.00 694 A 8.30 6.54 4.37 3.35 3.33 2.99 2.28 2.28 2.17 2.14 2.04 1.69 1.66 1.54 1.40 1.38 1.33 1.31 1.28 1.23 1.19 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 S S P:x P:x P:y P:y S P:z P:x P:z S S P:z P:x S P:y P:z P:x P:y P:x P:x P:z P:y -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -9.955 1.00 1.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.33 1.33 0.67 1.33 0.67 1.33 0.67 1.33 141 153 230 234 234 238 133 234 238 238 152 149 237 237 132 42 41 233 36 229 42 229 41 H H C C C C H C C C H H C C H O O C O C O C O -9.933 2.00 695 A 5.59 2.42 2.36 2.20 2.07 2.03 1.86 1.76 1.52 1.50 1.38 1.35 1.35 1.31 1.31 1.30 1.29 1.27 1.25 1.25 1.22 1.20 1.20 1.19 1.17 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:x P:x P:y P:y P:y P:x P:y P:x P:y S S P:y P:x P:z S P:x P:y P:x P:z P:y P:y P:z P:x S P:y S S -9.955 -5.048 -5.048 -5.048 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -5.048 -6.581 -5.048 -6.581 -6.581 1.33 0.67 0.67 0.67 1.33 0.67 1.33 1.33 1.33 1.00 1.00 1.33 0.67 0.67 1.00 1.33 1.33 1.33 0.67 1.33 0.67 1.33 0.67 1.00 0.67 1.00 1.00 41 231 234 238 36 235 35 42 17 136 141 31 234 231 142 25 32 26 227 40 230 22 230 135 226 128 133 O C C C O C O O O H H O C C H O O O C O C O C H C H H -9.919 2.00 696 A 8.40 6.29 4.79 3.92 3.91 3.90 3.07 2.90 2.84 2.84 2.80 2.70 2.65 2.33 2.28 1.62 1.61 1.32 1.30 1.13 1.02 1 1 1 1 1 1 1 1 1 3 1 1 1 3 1 1 1 1 1 1 1 P:x P:x P:x P:x P:x P:z P:z P:x P:x D:xz P:x P:x P:x D:xz P:x P:x P:z P:z P:z P:x S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 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 1.33 1.33 1.33 1.33 1.33 1.33 1.00 28 29 30 27 34 27 30 38 35 10 33 32 36 9 31 37 35 28 34 22 136 O O O O O O O O O W O O O W O O O O O O H -9.898 2.00 697 A 4.66 4.26 4.05 3.79 3.50 3.25 2.86 2.85 2.65 2.54 2.48 2.40 2.32 2.08 1.98 1.75 1.59 1.57 1.49 1.43 1.28 1.21 1.11 1.06 1.06 1.01 1 1 1 1 1 1 3 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y D:yz P:y P:y P:y P:y P:x D:yz P:z P:y P:y P:x P:y P:y P:z P:z P:y P:z P:y P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 23 24 22 38 26 21 10 42 40 32 37 25 9 42 25 39 26 27 41 22 23 18 21 14 20 39 O O O O O O W O O O O O W O O O O O O O O O O O O O -9.890 2.00 698 A 2.91 2.90 2.37 2.08 2.07 1.98 1.78 1.72 1.63 1.58 1.57 1.47 1.44 1.32 1.29 1.25 1.23 1.22 1.18 1.12 1.11 1.10 1.10 1.08 1.07 1.07 1.05 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 1 3 1 P:x P:y P:x P:x S P:z P:x P:y P:y P:z P:y P:z P:x P:y S P:x P:y S P:x P:z P:x P:y P:z P:z P:x P:y P:z P:y S D:xz P:y -9.955 -9.955 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 -5.048 -9.955 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -6.581 -4.382 -9.955 1.33 1.33 0.67 1.33 1.00 0.67 0.67 1.33 1.33 0.67 1.33 0.67 1.33 1.33 1.00 0.67 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.00 0.80 1.33 26 31 231 25 136 231 235 22 32 227 21 235 13 34 135 227 24 143 40 27 28 40 24 42 223 23 36 13 128 8 25 O O C O H C C O O C O C O O H C O H O O O O O O C O O O H W O -9.857 2.00 699 A 5.80 4.16 3.81 3.31 3.27 2.78 2.61 2.60 2.30 2.19 2.06 1.87 1.85 1.75 1.21 1.13 1.09 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 P:y P:x P:x P:x P:x P:y P:x P:y P:x P:y D:xy P:z S S P:y P:z P:x -9.955 -9.955 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 1.33 1.33 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.67 1.00 1.00 1.33 0.67 0.67 36 41 222 218 42 31 25 32 26 35 4 222 117 105 15 218 210 O O C C O O O O O O W C H H O C C -9.849 2.00 700 A 5.41 4.68 4.58 4.35 4.04 3.04 2.77 2.69 2.50 2.33 1.89 1.79 1.73 1.51 1.36 1.28 1.19 1.12 1.12 1.03 1.02 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:x P:x P:y P:y P:x S S P:y D:xy P:x S P:z P:z S P:z P:y P:z S -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -4.382 -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -9.955 -5.048 -6.581 0.67 0.67 0.67 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.33 0.80 0.67 1.00 0.67 0.67 1.00 1.00 1.33 0.67 1.00 222 218 218 42 222 218 222 210 106 118 36 8 214 136 231 214 116 188 35 235 143 C C C O C C C C H H O W C H C C H N O C H -9.784 2.00 701 A 6.73 6.53 5.83 5.57 2.39 2.10 2.06 2.05 2.03 1.99 1.89 1.73 1.63 1.52 1.49 1.42 1.38 1.23 1.15 1.05 1.04 1.02 1.01 1 1 1 1 1 3 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:y D:xy S P:y P:y D:xy D:xy D:xy S P:z P:z P:x S S S P:z P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -5.048 -4.382 -6.581 -5.048 -5.048 -4.382 -4.382 -4.382 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -6.581 -9.955 -5.048 -9.955 -5.048 1.33 1.33 1.33 1.33 0.67 0.80 1.00 0.67 0.67 0.80 0.80 0.80 1.00 0.67 0.67 1.33 1.00 1.00 1.00 1.33 0.67 1.33 0.67 40 39 34 33 202 1 70 206 198 6 5 2 82 206 202 26 80 69 81 38 203 31 204 O O O O C W H C C W W W H C C O H H H O C O C -9.763 2.00 702 A 5.67 5.48 4.75 3.78 3.67 3.52 3.44 3.22 2.76 2.27 2.09 1.88 1.85 1.79 1.78 1.66 1.64 1.42 1.26 1.21 1.19 1.12 1.08 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 2 1 1 1 1 1 3 P:y S P:y S P:y S P:y S P:x P:x S P:y P:y P:z P:x P:z P:x P:x S P:y P:y P:x P:y S P:z D:xy -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -6.581 5.519 -5.048 -9.955 -5.048 -6.581 -5.048 -4.382 0.67 1.00 0.67 1.00 0.67 1.00 1.33 1.00 0.67 1.33 1.00 1.33 0.67 0.67 1.33 0.67 0.67 0.67 1.00 0.00 0.67 1.33 0.67 1.00 0.67 0.80 196 76 204 82 200 70 33 58 206 39 80 34 198 204 40 200 202 196 75 200 206 25 202 66 196 1 C H C H C H O H C O H O C C O C C C H C C O C H C W -9.728 2.00 703 A 9.01 7.64 6.69 6.66 3.37 2.82 2.75 2.62 2.51 2.36 2.03 2.00 1.71 1.69 1.62 1.60 1.48 1.37 1.37 1.37 1.33 1.19 1.06 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 P:y S P:y P:y S P:y P:y P:x P:y P:z P:x P:x P:y P:y P:z P:x P:z S P:y P:z P:y S P:y -5.048 -6.581 -5.048 -5.048 -6.581 -7.353 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 5.519 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 5.519 -6.581 -5.048 0.67 1.00 0.67 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.00 0.67 0.67 0.67 0.67 1.00 0.67 0.67 0.00 1.00 0.67 227 144 235 231 152 189 226 230 230 234 223 238 231 238 227 234 238 141 234 231 227 153 223 C H C C H N C C C C C C C C C C C H C C C H C -9.723 2.00 704 A 13.07 10.47 2.06 1.74 1.72 1.67 1.66 1.59 1.42 1.32 1.29 1.27 1.11 1.08 1.02 1.01 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 3 P:z P:z P:z P:z S D:z2 P:x P:z S P:z P:z P:z S P:z P:z D:xz -9.955 -9.955 -9.955 -9.955 -6.581 -4.382 -9.955 -5.048 -6.581 -9.955 -9.955 -5.048 -6.581 -9.955 -9.955 -4.382 1.33 1.33 1.33 1.33 1.00 0.80 1.33 0.67 1.00 1.33 1.33 0.67 1.00 1.33 1.33 0.80 37 38 33 30 142 9 37 234 116 39 24 222 154 41 27 1 O O O O H W O C H O O C H O O W -9.710 2.00 705 A 3.45 3.13 2.61 2.11 2.03 1.83 1.72 1.45 1.45 1.41 1.37 1.28 1.28 1.23 1.20 1.20 1.10 1.09 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:x S S P:x P:x S P:z P:x P:z S P:z P:x P:z P:x S -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -6.581 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 1.00 0.67 0.67 0.67 1.33 1.00 244 184 252 116 248 142 166 234 251 94 244 230 212 154 222 247 220 40 112 C H C H C H H C C H C C C H C C C O H -9.700 2.00 706 A 2.59 2.58 2.49 2.31 2.26 2.22 2.13 2.05 1.96 1.93 1.75 1.66 1.49 1.42 1.40 1.39 1.34 1.30 1.21 1.15 1.09 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 S P:z S P:z S P:x P:y P:z P:z S P:z P:x P:z P:x S P:z P:y P:z P:z S S S P:x -6.581 -9.955 -6.581 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 1.00 1.33 1.00 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.33 0.67 0.67 0.67 1.00 0.67 0.67 0.67 0.67 1.00 1.00 1.00 0.67 112 38 94 212 116 244 220 221 220 184 37 252 216 248 117 217 212 222 213 105 96 113 222 H O H C H C C C C H O C C C H C C C C H H H C -9.677 2.00 707 A 7.39 4.06 3.20 2.05 1.83 1.83 1.81 1.74 1.70 1.53 1.44 1.43 1.41 1.40 1.30 1.23 1.14 1.13 1.11 1.02 1.02 1.00 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S D:xz P:z P:z P:x P:x P:x P:z S S S P:x S P:z S P:y P:z P:x P:z -9.955 -9.955 -6.581 -6.581 -4.382 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -9.955 -6.581 -9.955 -6.581 -9.955 -5.048 -9.955 -5.048 1.33 1.33 1.00 1.00 0.80 1.33 1.33 0.67 0.67 0.67 0.67 1.00 1.00 1.00 1.33 1.00 1.33 1.00 1.33 0.67 1.33 0.67 37 34 135 145 9 27 36 231 233 237 222 140 136 116 37 131 39 127 36 218 18 214 O O H H W O O C C C C H H H O H O H O C O C -9.672 2.00 708 A 6.36 4.10 4.05 3.33 2.77 2.64 2.26 2.18 2.12 2.09 1.93 1.69 1.66 1.64 1.62 1.54 1.53 1.51 1.49 1.42 1.20 1.10 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 S P:x P:z P:z P:z P:x P:z P:z P:x S S P:x P:z S P:z P:x S P:z -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -9.955 -5.048 -6.581 -9.955 1.00 0.67 1.00 0.67 1.00 0.67 1.33 1.33 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 0.67 1.00 1.33 0.67 1.00 1.33 142 234 154 234 134 230 38 37 229 244 233 238 238 184 141 252 237 149 40 248 152 42 H C H C H C O O C C C C C H H C C H O C H O -9.654 2.00 709 A 2.20 2.20 1.94 1.93 1.87 1.71 1.69 1.55 1.51 1.36 1.27 1.24 1.23 1.20 1.12 1.10 1.09 1.08 1.05 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 P:y P:y P:x P:y S P:y P:z P:z P:x P:z P:z P:y P:y P:z P:x S P:x P:x S P:x P:y S -5.048 -5.048 -9.955 -5.048 -6.581 -5.048 -9.955 -9.955 -5.048 -5.048 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 0.67 0.67 1.33 0.67 1.00 0.67 1.33 1.33 0.67 0.67 1.33 0.67 0.67 0.67 1.33 1.00 0.67 0.67 1.00 0.67 0.67 1.00 199 196 38 204 58 203 36 34 250 206 37 200 202 202 37 76 200 254 69 204 198 178 C C O C H C O O C C O C C C O H C C H C C H -9.615 2.00 710 A 3.88 2.61 2.20 2.15 1.99 1.57 1.51 1.45 1.40 1.36 1.34 1.33 1.24 1.22 1.20 1.16 1.14 1.13 1.10 1.07 1.05 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 P:x P:x S P:y P:x P:y P:x P:y P:y S S P:z S S P:y P:x S P:y S P:z S S P:z -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -9.955 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 0.67 0.67 1.00 0.67 0.67 0.67 1.33 0.67 0.67 1.00 1.00 0.67 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 250 254 178 254 246 250 39 247 251 44 116 222 177 58 204 247 112 196 170 251 117 171 212 C C H C C C O C C H H C H H C C H C H C H H C -9.600 2.00 711 A 4.30 3.31 3.08 2.71 1.98 1.92 1.89 1.88 1.87 1.83 1.73 1.68 1.64 1.47 1.46 1.29 1.26 1.24 1.19 1.18 1.16 1.16 1.12 1.10 1.10 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 1 1 1 1 1 1 1 1 1 S S P:x P:z S P:z P:z S S P:z P:z S S P:y P:x P:x P:z P:x S P:x S S P:y S P:x S S S -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 1.00 1.00 0.67 0.67 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 1.00 0.67 1.00 1.00 1.00 117 105 222 221 135 222 213 116 112 217 212 96 94 220 218 233 220 231 113 237 174 145 212 127 250 140 131 136 H H C C H C C H H C C H H C C C C C H C H H C H C H H H -9.588 2.00 712 A 3.58 3.34 2.62 2.45 2.35 2.32 2.16 2.08 2.07 1.74 1.64 1.63 1.59 1.48 1.46 1.37 1.22 1.21 1.12 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 P:x P:z S P:y P:y P:y S P:z P:z S P:z P:x P:x S P:x P:x P:y S D:xz P:x -9.955 -9.955 -6.581 -5.048 -5.048 -5.048 -6.581 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -4.382 -5.048 1.33 1.33 1.00 0.67 0.67 0.67 1.00 1.33 1.33 1.00 1.33 0.67 1.33 1.00 1.33 0.67 1.33 1.00 0.80 0.67 37 33 140 212 220 216 112 36 35 131 34 233 38 151 42 237 36 136 9 250 O O H C C C H O O H O C O H O C O H W C -9.571 2.00 713 A 5.48 5.41 3.74 3.53 3.28 2.85 2.17 2.15 2.10 1.93 1.84 1.69 1.54 1.53 1.40 1.36 1.14 1.11 1.08 1.06 1.05 1.01 1 1 1 1 1 1 1 1 1 3 3 1 1 1 1 1 1 1 3 1 1 1 P:y P:y P:z P:z P:z P:z P:y S S D:yz D:yz P:y P:x S S P:x P:y P:y D:yz P:x P:y S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -6.581 -6.581 -4.382 -4.382 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -5.048 -4.382 -9.955 -5.048 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.00 1.00 0.80 0.80 0.67 1.33 1.00 1.00 0.67 1.33 0.67 0.80 1.33 0.67 1.00 38 37 42 40 39 41 199 174 63 9 10 203 40 73 165 200 33 244 8 39 248 183 O O O O O O C H H W W C O H H C O C W O C H -9.554 2.00 714 A 2.94 2.45 2.19 2.17 2.14 2.13 2.09 1.94 1.89 1.72 1.71 1.52 1.40 1.36 1.29 1.29 1.27 1.23 1.22 1.22 1.21 1.20 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 3 1 1 1 P:y P:z P:y P:y P:y P:z P:y P:z P:z P:y S P:y S S P:z P:z P:x S S S S P:y D:yz P:y P:z S -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -9.955 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -4.382 -5.048 -5.048 -6.581 1.33 1.33 0.67 0.67 0.67 1.33 1.33 1.33 0.67 0.67 1.00 0.67 1.00 1.00 1.33 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.80 0.67 0.67 1.00 37 42 216 212 199 40 38 39 248 220 102 203 112 174 41 252 247 63 111 171 101 195 9 221 220 104 O O C C C O O O C C H C H H O C C H H H H C W C C H -9.544 2.00 715 A 2.77 2.46 2.38 2.21 1.96 1.93 1.87 1.85 1.85 1.80 1.75 1.65 1.61 1.47 1.45 1.44 1.39 1.39 1.32 1.29 1.25 1.24 1.09 1.06 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 P:y S S P:y S P:z P:x S S S S P:x P:z S P:z P:y P:y P:x P:z P:y P:z S S P:y S S -5.048 -6.581 -6.581 -5.048 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 0.67 1.00 1.00 0.67 1.00 0.67 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 1.00 199 174 63 203 66 248 247 58 165 73 166 251 252 57 196 195 244 243 244 204 200 180 183 202 55 171 C H H C H C C H H H H C C H C C C C C C C H H C H H -9.524 2.00 716 A 3.26 3.15 3.09 2.34 2.25 2.12 1.84 1.79 1.76 1.62 1.54 1.43 1.40 1.40 1.39 1.38 1.23 1.21 1.18 1.18 1.15 1.12 1.12 1.11 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 S P:y P:y P:y S P:z S P:z S S P:y P:y P:y P:y S P:y P:y P:y P:z S S P:x P:x S P:z P:z -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -9.955 -9.955 -6.581 -5.048 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 1.00 0.67 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 0.67 0.67 1.33 1.33 1.00 0.67 0.67 0.67 1.33 1.00 1.00 0.67 1.33 1.00 1.33 1.33 102 216 212 220 111 220 93 216 112 101 196 221 37 38 104 202 217 198 34 76 110 216 37 115 41 35 H C C C H C H C H H C C O O H C C C O H H C O H O O -9.488 2.00 717 A 3.16 2.99 2.51 2.33 1.99 1.98 1.89 1.89 1.59 1.59 1.44 1.25 1.23 1.22 1.19 1.12 1.09 1.08 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 P:x S P:y S S S P:x P:z S S P:y P:z S P:z D:xz P:x P:x P:z P:x -9.955 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -5.048 -4.382 -9.955 -5.048 -5.048 -5.048 1.33 1.00 0.67 1.00 1.00 1.00 0.67 1.33 1.00 1.00 0.67 1.33 1.00 0.67 0.80 1.33 0.67 0.67 0.67 38 135 248 173 136 127 231 35 145 182 252 33 184 231 10 33 250 220 244 O H C H H H C O H H C O H C W O C C C -9.486 2.00 718 A 4.89 4.73 4.33 2.58 2.39 2.36 1.32 1.19 1.18 1.16 1.16 1.06 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z S S S P:z P:z P:x S S P:x S P:x P:z -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -9.955 -6.581 -5.048 -7.353 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 1.00 1.00 1.33 1.00 0.67 1.00 233 229 139 150 149 237 234 233 142 141 14 104 237 189 C C H H H C C C H H O H C N -9.468 2.00 719 A 3.23 2.38 2.14 2.11 1.82 1.75 1.66 1.54 1.53 1.53 1.49 1.43 1.39 1.32 1.30 1.25 1.22 1.17 1.14 1.13 1.10 1.10 1.08 1.07 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 S S S S P:x S P:z P:y P:x P:z S P:y S S P:z P:x P:z P:z P:z P:y S P:x P:z P:z S S -6.581 -6.581 -6.581 -6.581 -9.955 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -9.955 -9.955 -9.955 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 1.00 1.00 1.00 1.00 1.33 1.00 0.67 0.67 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.33 1.33 1.33 0.67 0.67 1.00 0.67 0.67 1.33 1.00 1.00 174 139 136 165 37 183 233 248 244 231 135 233 128 150 229 38 34 33 237 244 127 248 227 36 149 178 H H H H O H C C C C H C H H C O O O C C H C C O H H -9.458 2.00 720 A 4.50 3.88 3.15 2.82 2.42 2.37 2.28 2.21 2.16 1.97 1.95 1.93 1.76 1.66 1.60 1.58 1.46 1.35 1.32 1.26 1.21 1.05 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 1 1 1 1 1 1 P:z P:z S S P:z P:z P:z S S P:x P:y P:x S P:z P:y P:x S P:y S S P:x P:x S P:y S -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -5.048 -7.353 -6.581 -9.955 -6.581 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 0.67 0.67 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.33 1.00 200 196 72 80 195 204 203 70 66 202 198 198 76 199 202 206 57 206 82 75 247 187 62 33 171 C C H H C C C H H C C C H C C C H C H H C N H O H -9.448 2.00 721 A 2.72 1.72 1.71 1.67 1.52 1.24 1.23 1.22 1.22 1.14 1.06 1.02 1.00 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y S P:y S S S S P:z P:z S P:x S -5.048 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 0.67 0.67 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 248 244 43 252 72 174 165 102 246 195 106 216 118 C C H C H H H H C C H C H -9.418 2.00 722 A 2.86 2.41 1.77 1.62 1.46 1.23 1.14 1.10 1.08 1.07 1.06 1 1 1 1 1 1 1 1 1 1 1 S P:z P:z P:z S S S P:y P:z P:z P:y -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 1.00 0.67 0.67 0.67 1.00 1.00 1.00 0.67 0.67 0.67 0.67 72 195 203 199 174 101 63 222 200 196 199 H C C C H H H C C C C -9.417 2.00 723 A 5.78 5.29 3.89 3.49 3.11 2.83 2.65 2.55 2.49 2.22 2.16 2.16 1.92 1.88 1.71 1.66 1.32 1.20 1.19 1.18 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 1 S S P:z P:z P:z P:z P:y P:x P:z P:z P:y P:x P:x P:y P:z S P:x P:y P:z S P:x P:x -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -5.048 -7.353 -6.581 -5.048 -7.353 -5.048 -6.581 -5.048 -5.048 1.00 1.00 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 0.67 1.00 1.00 0.67 1.00 0.67 1.00 0.67 0.67 43 180 246 243 251 247 246 243 254 250 254 251 247 250 190 174 250 190 239 165 254 246 H H C C C C C C C C C C C C N H C N C H C C -9.402 2.00 724 A 3.41 3.28 3.26 3.26 2.96 2.68 1.83 1.71 1.70 1.58 1.48 1.42 1.34 1.31 1.31 1.29 1.25 1.23 1.21 1.18 1.09 1.09 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 P:y S S S P:z P:y S S P:z P:z P:z S S P:z P:x S P:y P:y P:y S S P:z P:z S -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -5.048 -6.581 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 0.67 0.67 1.00 0.67 0.67 1.33 1.00 1.00 0.67 0.67 1.00 222 113 106 118 213 218 70 116 221 214 200 69 72 196 202 96 214 221 36 82 101 217 195 110 C H H H C C H H C C C H H C C H C C O H H C C H -9.369 2.00 725 A 2.77 2.73 2.40 2.39 2.32 2.29 2.17 2.00 1.87 1.81 1.79 1.77 1.65 1.50 1.44 1.44 1.32 1.30 1.29 1.28 1.15 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 1 P:x S S S P:x P:y P:y P:y S P:z S P:y S P:y P:y S P:x P:x P:z S S P:y P:y -5.048 -6.581 -6.581 -6.581 -9.955 -5.048 -5.048 -9.955 -6.581 -9.955 -6.581 -5.048 -6.581 -5.048 -9.955 -6.581 -5.048 -5.048 -9.955 -6.581 -6.581 -5.048 -5.048 0.67 1.00 1.00 1.00 1.33 0.67 0.67 1.33 1.00 1.33 1.00 0.67 1.00 0.67 1.33 1.00 0.67 0.67 1.33 1.00 1.00 0.67 0.67 216 102 104 177 19 217 221 20 46 35 111 213 115 250 17 106 250 220 37 101 118 222 254 C H H H O C C O H O H C H C O H C C O H H C C -9.344 2.00 726 A 8.66 5.95 3.70 3.38 3.30 2.70 2.58 2.57 2.17 1.96 1.76 1.62 1.35 1.18 1.14 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 S S P:x P:z P:y S P:x P:y S P:y P:y S P:x S P:z P:z S -6.581 -6.581 -5.048 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -5.048 -5.048 -6.581 -9.955 3.073 -5.048 -9.955 -6.581 1.00 1.00 0.67 0.67 0.67 1.00 0.67 0.67 1.00 0.67 0.67 1.00 1.33 0.00 0.67 1.33 1.00 173 182 248 248 248 174 252 240 166 252 244 183 38 173 250 41 178 H H C C C H C C H C C H O H C O H -9.316 2.00 727 A 6.72 4.63 4.24 3.94 3.65 3.36 3.14 2.96 2.36 1.86 1.70 1.66 1.59 1.52 1.51 1.38 1.35 1.26 1.26 1.18 1.18 1.13 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 S S P:x P:x S P:y S P:y S S S P:x S S P:y P:x P:y P:x P:y S P:y S S -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -5.048 -6.581 -9.955 -6.581 -6.581 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 0.67 0.67 0.67 0.67 0.67 1.00 1.33 1.00 1.00 65 74 200 202 70 200 69 204 58 82 81 206 61 62 196 198 192 204 233 132 35 139 66 H H C C H C H C H H H C H H C C C C C H O H H -9.306 2.00 728 A 7.18 5.67 5.12 4.17 3.49 3.47 1.91 1.87 1.83 1.70 1.51 1.32 1.32 1.32 1.30 1.25 1.20 1.13 1.03 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 S P:x P:y P:y P:x S S S P:x P:z P:z P:x S S -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -6.581 -6.581 -5.048 -5.048 -5.048 -5.048 -6.581 -6.581 0.67 1.00 1.00 1.00 0.67 1.00 1.33 1.33 1.33 1.33 1.00 1.00 1.00 0.67 0.67 0.67 0.67 1.00 1.00 216 101 102 110 220 111 19 17 20 18 177 93 132 208 221 217 229 178 46 C H H H C H O O O O H H H C C C C H H -9.279 2.00 729 A 4.19 3.40 3.33 2.52 2.44 2.40 2.33 2.24 1.75 1.44 1.36 1.32 1.32 1.30 1.26 1.25 1.25 1.19 1.18 1.17 1.16 1.11 1.10 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 1 S S P:x S S P:x S S S P:x P:y S S S P:x P:x S S P:x S P:x S P:y S P:x S -6.581 -6.581 -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -6.581 -6.581 -5.048 -9.955 -6.581 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 -5.048 -6.581 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 0.67 0.67 1.00 1.00 1.00 0.67 1.33 1.00 1.00 0.67 1.00 0.67 1.00 0.67 1.00 0.67 1.00 69 66 202 70 61 200 57 81 171 206 202 75 65 82 196 40 172 62 198 104 217 103 247 181 204 114 H H C H H C H H H C C H H H C O H H C H C H C H C H -9.263 2.00 730 A 4.54 2.70 2.49 1.91 1.70 1.63 1.59 1.58 1.54 1.53 1.44 1.42 1.41 1.36 1.35 1.27 1.25 1.22 1.16 1.15 1.14 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 1 1 P:y S S P:y S S S P:x P:x P:y P:x P:y P:y S P:x P:z P:y P:y S S S P:x P:y -5.048 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -9.955 -9.955 -5.048 -5.048 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 -6.581 -5.048 -9.955 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.33 1.33 0.67 0.67 0.67 1.33 1.00 1.33 0.67 1.33 1.33 1.00 1.00 1.00 0.67 1.33 233 140 139 237 178 150 151 18 17 229 200 225 20 65 20 250 19 18 103 177 132 217 35 C H H C H H H O O C C C O H O C O O H H H C O -9.250 2.00 731 A 6.05 5.98 4.83 4.45 2.85 2.54 2.40 2.29 2.15 2.11 1.94 1.55 1.54 1.50 1.50 1.49 1.42 1.39 1.33 1.22 1.11 1.09 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 1 1 P:y P:x P:y P:x S P:y P:x P:x S S P:y P:x P:y P:x P:y S P:x P:y P:y P:x S P:x P:x P:y P:y -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -6.581 -6.581 -5.048 -5.048 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 1.33 1.33 1.33 1.33 1.00 1.33 0.67 1.33 1.00 1.00 0.67 0.67 1.33 0.67 1.33 1.00 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 0.67 18 17 19 20 103 16 217 14 114 101 213 221 13 216 20 110 18 221 17 19 113 15 13 15 217 O O O O H O C O H H C C O C O H O C O O H O O O C -9.220 2.00 732 A 4.47 4.04 3.85 3.44 3.16 3.12 3.07 2.59 2.07 2.03 1.91 1.89 1.83 1.35 1.33 1.32 1.22 1.21 1.19 1.19 1.11 1.07 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 P:x S P:y P:y P:x S P:x P:x S S P:y P:x S P:y P:z S S P:y P:x S S P:x P:y P:y S -5.048 -6.581 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -6.581 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 -6.581 -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 0.67 1.00 1.33 1.33 1.33 1.00 0.67 1.33 1.00 1.00 0.67 1.33 1.00 1.33 0.67 1.00 1.00 1.33 1.33 1.00 1.00 0.67 1.33 1.33 1.00 217 103 19 18 17 114 221 20 177 113 233 16 178 20 250 140 46 17 13 101 169 213 15 14 139 C H O O O H C O H H C O H O C H H O O H H C O O H -9.205 2.00 733 A 3.94 2.90 2.73 2.56 2.50 2.47 2.35 2.29 2.13 2.08 1.89 1.86 1.82 1.80 1.72 1.57 1.43 1.41 1.40 1.35 1.33 1.31 1.28 1.16 1.07 1.06 1.04 1.00 1 1 3 1 3 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 D:xy P:y D:xy S P:z S P:z P:x P:z P:y P:x S P:x P:z S S P:z P:x P:y S S P:z P:z P:x P:y S -9.955 -9.955 -4.382 -9.955 -4.382 -6.581 -9.955 -6.581 -9.955 -9.955 -9.955 -5.048 -9.955 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 -9.955 -9.955 -6.581 -6.581 -5.048 -9.955 -5.048 -9.955 -6.581 1.33 1.33 0.80 1.33 0.80 1.00 1.33 1.00 1.33 1.33 1.33 0.67 1.33 1.00 1.33 1.33 1.00 1.00 1.33 1.33 1.33 1.00 1.00 0.67 1.33 0.67 1.33 1.00 14 17 9 30 10 172 15 105 20 24 16 247 21 171 23 19 179 117 18 20 19 106 164 247 13 218 27 97 O O W O W H O H O O O C O H O O H H O O O H H C O C O H -9.197 2.00 734 A 3.23 2.38 2.35 2.07 1.94 1.87 1.75 1.71 1.70 1.61 1.56 1.50 1.36 1.28 1.28 1.28 1.27 1.27 1.21 1.20 1.19 1.16 1.15 1.15 1.15 1.15 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 S P:x S S P:x P:z P:z P:z P:z S P:z P:z S P:z P:z S S S P:x P:x P:y S D:xy P:x S P:y S -6.581 -9.955 -6.581 -6.581 -9.955 -5.048 -9.955 -5.048 -9.955 -6.581 -9.955 -5.048 -6.581 -9.955 -9.955 -6.581 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -4.382 -5.048 -6.581 -9.955 -6.581 1.00 1.33 1.00 1.00 1.33 0.67 1.33 0.67 1.33 1.00 1.33 0.67 1.00 1.33 1.33 1.00 1.00 1.00 0.67 1.33 1.33 1.00 0.80 0.67 1.00 1.33 1.00 105 21 106 117 17 221 15 217 17 96 14 213 118 20 13 98 177 97 218 20 29 169 9 222 178 19 114 H O H H O C O C O H O C H O O H H H C O O H W C H O H -9.189 2.00 735 A 3.57 3.52 2.88 2.23 2.20 2.06 2.01 1.99 1.78 1.62 1.59 1.58 1.53 1.43 1.42 1.37 1.30 1.27 1.20 1.20 1.19 1.16 1.14 1.13 1.13 1.12 1.09 1.07 1.06 1.03 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 S S P:y P:y S P:z P:z S P:z P:z P:x P:z S P:z P:z S S P:y D:xy P:y P:x P:z S P:x P:y S P:y S P:x P:y -6.581 -6.581 -5.048 -9.955 -6.581 -5.048 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -6.581 -9.955 -4.382 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -6.581 -5.048 -9.955 1.00 1.00 0.67 1.33 1.00 0.67 1.33 1.00 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 1.00 1.33 0.80 1.33 1.33 1.33 1.00 1.33 1.33 1.00 0.67 1.00 0.67 1.33 172 171 247 30 179 247 18 181 23 22 24 16 104 13 39 164 163 21 9 28 17 20 178 19 24 103 251 177 217 19 H H C O H C O H O O O O H O O H H O W O O O H O O H C H C O -9.159 2.00 736 A 3.11 2.75 2.60 2.45 2.36 2.21 2.05 1.94 1.90 1.86 1.48 1.36 1.32 1.30 1.29 1.22 1.19 1.11 1.09 1.05 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 1 1 1 1 S S S P:y P:y P:z S P:z P:y S S P:z P:x P:x S P:x S P:y P:y S P:x P:z P:z -6.581 -6.581 -6.581 -5.048 -9.955 -9.955 -6.581 -5.048 -9.955 -6.581 -6.581 -9.955 -5.048 -9.955 -6.581 -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -9.955 -5.048 1.00 1.00 1.00 0.67 1.33 1.33 1.00 0.67 1.33 1.00 1.00 1.33 0.67 1.33 1.00 1.33 1.00 1.33 1.33 1.00 0.67 1.33 0.67 172 171 66 247 34 23 179 247 24 57 181 22 200 21 63 39 164 21 27 163 217 26 196 H H H C O O H C O H H O C O H O H O O H C O C -9.155 2.00 737 A 5.63 4.84 3.79 3.58 3.23 2.55 2.14 1.96 1.79 1.78 1.77 1.69 1.58 1.54 1.52 1.40 1.39 1.35 1.30 1.27 1.23 1.21 1.17 1.17 1.17 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 1 1 1 1 1 1 S P:x S S P:y S S P:x P:z P:z P:z P:z P:z P:z P:x P:x S P:x P:z P:z P:z P:y P:z P:z P:x P:x P:y -6.581 -5.048 -6.581 -6.581 -9.955 -6.581 -6.581 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 1.00 0.67 1.00 1.00 1.33 1.00 1.00 0.67 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 64 199 63 71 27 56 73 203 32 29 31 30 28 199 16 30 55 29 16 13 24 24 19 23 195 24 15 H C H H O H H C O O O O O C O O H O O O O O O O C O O -9.113 2.00 738 A 3.91 3.80 3.35 3.29 3.10 3.05 2.77 2.72 2.69 2.60 2.58 2.26 2.22 2.15 2.12 1.98 1.95 1.92 1.88 1.80 1.71 1.66 1.57 1.48 1.21 1.16 1.14 1.12 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 P:z P:x P:z P:z P:z P:z P:z P:z P:z P:x P:y P:z P:x P:x P:z P:y P:y P:z S P:x P:x P:y S P:z P:z P:x P:y S S -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -5.048 -9.955 -9.955 -6.581 -6.581 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 1.00 1.33 0.67 1.33 1.33 1.00 1.00 30 29 25 31 27 32 23 22 26 28 23 24 24 30 21 24 21 29 177 27 21 22 178 28 250 19 17 169 46 O O O O O O O O O O O O O O O O O O H O O O H O C O O H H -9.101 2.00 739 A 3.67 3.53 3.50 3.33 2.99 2.94 2.88 2.87 2.78 2.78 2.73 2.61 2.46 2.31 2.29 2.26 2.23 2.19 2.11 2.02 1.97 1.94 1.77 1.69 1.67 1.57 1.44 1.37 1.36 1.31 1.28 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:z P:z P:z P:y P:z P:z P:x P:z P:x P:y P:z S P:x P:y P:x S P:y P:y P:z P:z P:z P:z P:z S P:x P:y P:x S P:z P:x P:x -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -5.048 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -9.955 -9.955 -6.581 -5.048 -9.955 -5.048 1.00 1.33 1.33 1.33 1.33 1.33 1.33 0.67 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.33 1.00 0.67 1.33 0.67 64 32 30 25 24 27 31 199 26 29 21 21 63 28 23 23 71 28 22 22 28 24 23 29 56 30 29 22 73 199 27 203 H O O O O O O C O O O O H O O O H O O O O O O O H O O O H C O C -9.054 2.00 740 A 4.72 4.29 3.37 3.19 2.79 2.61 2.38 2.28 2.15 2.13 2.04 1.93 1.76 1.76 1.73 1.53 1.32 1.31 1.24 1.16 1.09 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 P:y S P:x P:x S P:y P:y P:y P:x P:x P:y P:y S P:y S P:y P:z P:x P:x S P:z S P:z S -9.955 -6.581 -9.955 -9.955 -6.581 -5.048 -5.048 -9.955 -9.955 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -5.048 -9.955 -9.955 -9.955 -6.581 -9.955 -6.581 -5.048 -6.581 1.33 1.00 1.33 1.33 1.00 0.67 0.67 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 0.67 1.33 1.33 1.33 1.00 1.33 1.00 0.67 1.00 13 104 14 15 115 217 221 16 18 19 20 17 95 18 105 213 15 20 17 97 34 114 213 140 O H O O H C C O O O O O H O H C O O O H O H C H -9.011 2.00 741 A 8.06 7.99 7.62 7.15 4.07 4.04 3.89 3.41 2.51 2.48 2.38 2.18 2.17 2.00 1.98 1.93 1.39 1.31 1.25 1.21 1.17 1.16 1.16 1.13 1.12 1.07 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3 3 1 3 1 1 1 P:y P:x P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y P:y P:x P:x P:y D:xz P:y D:yz D:xz P:y D:yz P:y P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 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 0.80 1.33 1.33 1.33 15 13 14 16 14 16 13 15 22 28 32 26 21 31 29 25 19 30 8 20 4 7 27 1 17 16 23 O O O O O O O O O O O O O O O O O O W O W W O W O O O -8.902 2.00 742 A 5.06 3.71 3.51 2.44 2.43 2.21 2.09 1.99 1.85 1.84 1.82 1.74 1.74 1.66 1.62 1.53 1.51 1.50 1.46 1.43 1.42 1.40 1.37 1.36 1.35 1.34 1.26 1.26 1.22 1.18 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 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:x P:z P:z P:x P:y P:y P:y P:z P:z P:y P:x P:y P:y P:x P:x P:z P:y P:z P:x P:z P:x P:z P:y P:x P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 35 38 42 19 15 12 36 30 20 38 23 42 17 36 19 24 13 18 35 20 35 37 29 23 20 18 12 38 17 16 19 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.881 2.00 743 A 4.58 4.40 4.25 3.89 3.44 3.24 2.96 2.77 2.65 2.50 2.49 2.42 2.38 1.81 1.80 1.79 1.68 1.61 1.47 1.33 1.24 1.24 1.22 1.20 1.17 1.14 1.13 1.10 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 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:y P:y P:x P:x P:x P:y P:x P:z P:y P:x P:x P:z P:y P:z P:x P:y P:y P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 38 36 33 34 12 41 32 38 39 31 11 18 42 36 40 37 35 28 38 12 42 18 12 41 29 26 42 14 27 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O -8.867 2.00 744 A 6.16 5.06 4.96 4.66 4.53 3.01 2.98 2.75 2.75 2.51 2.35 2.31 2.02 1.90 1.83 1.56 1.56 1.55 1.47 1.40 1.30 1.23 1.18 1.17 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:y P:x P:x P:x P:y P:y P:y P:y P:y P:y P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 42 41 12 37 36 35 39 25 40 38 26 22 11 36 12 37 41 33 42 35 17 34 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 -8.720 2.00 745 A 7.84 7.37 5.85 5.81 4.13 3.07 2.81 2.69 2.60 2.54 2.48 2.30 2.24 1.96 1.67 1.52 1.49 1.42 1.40 1.39 1.32 1.32 1.26 1.17 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 P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:z P:z P:y P:z P:x P:z P:y P:y P:z P:x P:y P:x P:z P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 34 37 33 39 11 36 27 35 14 42 41 21 28 15 16 39 22 13 34 13 28 15 13 22 12 O O O O O O O O O O O O O O O O O O O O O O O O O O -8.598 2.00 746 A 8.60 8.11 7.93 6.70 6.03 5.66 5.64 4.21 3.45 3.31 3.18 2.28 1.94 1.45 1.40 1.27 1.17 1.06 1.03 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:y P:y P:y P:y P:y P:y P:z P:y P:z P:x P:y P:y P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 11 34 12 40 36 35 39 41 42 37 39 16 42 15 38 15 25 17 O O O O O O O O O O O O O O O O O O O -8.590 2.00 747 A 9.63 9.37 7.54 6.37 5.28 5.12 5.00 4.75 3.54 3.39 3.04 2.02 1.86 1.57 1.54 1.43 1.24 1.21 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:z P:z P:z P:z P:z P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 39 40 12 33 42 41 34 37 36 35 36 28 14 19 16 32 17 O O O O O O O O O O O O O O O O O O -8.544 2.00 748 A 6.07 5.74 5.54 5.24 5.13 4.37 4.11 3.94 3.27 3.26 2.95 2.55 1.97 1.85 1.82 1.79 1.66 1.66 1.55 1.50 1.42 1.33 1.30 1.16 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 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:z P:z P:x P:z P:y P:x P:y P:z P:z P:z P:x P:z P:x P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 13 18 15 16 20 14 19 17 31 30 27 32 29 26 19 25 28 39 21 14 24 16 42 36 17 O O O O O O O O O O O O O O O O O O O O O O O O O -8.471 2.00 749 A 8.26 6.50 6.27 5.88 5.18 5.02 4.36 4.32 4.14 3.73 3.65 3.35 3.13 2.83 2.51 2.42 2.42 1.86 1.86 1.85 1.13 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:z P:z P:z P:y P:z P:z P:x P:z P:y P:x P:z P:y P:y P:y P:y P:x P:x P:x P:x P:z P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 29 23 21 23 28 22 30 30 22 27 27 26 25 21 24 32 31 28 29 41 35 O O O O O O O O O O O O O O O O O O O O O O -8.172 2.00 750 A 13.54 11.54 7.33 6.16 6.10 5.38 3.02 2.97 2.31 2.23 2.08 1.88 1.66 1.39 1.38 1.31 1.29 1.24 1.23 1.19 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 P:y P:y P:y P:x P:y P:x P:x P:x P:y P:y P:z P:x P:y P:z P:y P:y P:y P:x P:y P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 29 32 22 31 23 26 25 12 11 22 12 30 23 40 41 39 11 42 31 35 25 O O O O O O O O O O O O O O O O O O O O O O -8.131 2.00 751 A 7.70 7.30 6.71 6.05 5.09 3.97 3.80 3.54 2.61 2.60 2.41 2.37 2.23 2.21 2.16 2.12 1.91 1.76 1.75 1.49 1.44 1.42 1.41 1.38 1.34 1.22 1.19 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:x P:x P:x P:x P:x P:y P:x P:x P:x P:y P:y P:y P:y P:y P:y P:x P:y P:x P:y P:x P:x P:x P:y P:x P:y P:x P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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22 30 42 34 41 28 33 32 21 23 29 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 -8.092 2.00 753 A 11.83 6.65 5.97 5.52 4.80 4.73 4.45 4.37 4.14 3.92 3.59 3.45 3.11 2.68 2.55 1.65 1.26 1.21 1.19 1.17 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 P:z P:z P:z P:z P:z P:z P:y P:z P:z P:z P:z P:x P:y P:x P:z P:z P:z P:z P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 19 18 17 20 11 26 41 38 33 42 31 25 32 34 36 37 13 21 35 14 20 O O O O O O O O O O O O O O O O O O O O O O -8.063 2.00 754 A 14.29 11.81 11.14 8.90 4.63 4.50 3.75 2.94 2.89 2.68 1.95 1.71 1.69 1.57 1.38 1.38 1.33 1.17 1.16 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:y P:y P:x P:y P:x P:y P:x P:y P:x P:y P:x P:x P:y P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 18 27 38 30 19 34 19 14 14 39 30 26 22 37 24 21 37 24 35 32 12 28 25 41 36 42 18 23 12 21 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 -7.994 2.00 756 A 9.44 6.10 6.09 5.26 4.92 4.49 3.86 3.81 3.01 2.86 2.66 2.37 2.33 2.11 1.81 1.63 1.48 1.38 1.17 1.14 1.13 1.10 1.10 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 P:y P:y P:y P:x P:x P:x P:x P:y P:z P:y P:y P:x P:x P:y P:z P:z P:y P:x P:y P:x P:y P:x P:x P:x P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 38 36 20 42 20 38 39 33 29 17 13 13 17 37 16 15 24 30 25 21 23 29 19 14 23 O O O O O O O O O O O O O O O O O O O O O O O O O -7.965 2.00 757 A 14.15 11.46 10.90 9.05 5.12 4.01 3.33 3.19 2.90 2.90 2.63 2.29 2.10 1.82 1.66 1.58 1.57 1.31 1.19 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:x P:x P:y P:y P:x P:x P:y P:y P:x P:y P:x P:x P:y P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 34 33 39 15 41 13 16 16 14 15 14 38 35 18 17 17 13 22 O O O O O O O O O O O O O O O O O O O -7.925 2.00 758 A 8.41 7.89 7.78 7.35 5.12 5.07 4.88 4.78 4.71 3.72 3.56 2.74 1.86 1.85 1.49 1.39 1.38 1.32 1.28 1.27 1.16 1.12 1.10 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 1 1 1 1 P:z P:z P:z P:z P:z P:z P:z P:z P:z P:z P:x P:y P:z P:z P:y P:z P:z P:x P:z P:x P:x P:x P:z P:z P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 16 13 14 15 20 17 18 11 19 37 38 20 24 30 38 26 12 42 38 32 15 12 34 40 32 30 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.891 2.00 759 A 7.12 6.77 6.58 5.54 5.50 5.02 3.73 3.29 2.95 2.40 2.19 2.18 2.14 1.97 1.78 1.75 1.58 1.55 1.32 1.30 1.16 1.13 1.11 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 3 1 1 P:x P:y P:y P:x P:y P:x P:y P:x P:y P:y P:x P:x P:z P:x P:z P:y P:x P:y P:x P:y P:y P:y D:yz P:z P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 21 27 38 38 30 24 24 19 18 36 42 18 41 23 42 35 11 11 30 31 19 28 3 36 23 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 -7.855 2.00 760 A 18.86 5.74 5.34 5.33 4.72 3.66 2.88 2.74 2.63 2.38 2.36 2.22 2.09 2.09 2.06 2.01 1.97 1.87 1.86 1.85 1.61 1.46 1.38 1.29 1.20 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 P:x P:x P:x P:x P:x P:x P:z P:y P:x P:z P:x P:z P:x P:x P:z P:x P:x P:z P:y P:x P:z P:y P:z P:y P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 40 27 39 14 15 28 27 28 33 21 27 16 24 35 12 13 36 15 11 15 30 34 16 14 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 -7.853 2.00 761 A 17.46 5.90 5.79 5.05 4.18 3.74 3.37 3.11 2.86 2.57 2.42 2.24 2.20 2.14 2.09 1.94 1.88 1.83 1.68 1.60 1.44 1.23 1.20 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 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:y P:z P:x P:y P:x P:z P:x P:z P:z P:z P:x P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 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 34 16 13 33 21 12 22 30 15 27 42 11 21 16 14 22 39 21 41 40 22 14 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 -7.626 2.00 762 A 21.40 19.97 12.53 12.35 8.98 7.95 1.31 1.09 1.02 1 1 1 1 1 1 1 1 1 P:y P:x P:z P:z P:z P:z P:y P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 25 32 39 36 34 41 11 21 31 O O O O O O O O O -7.616 2.00 763 A 20.73 12.75 9.70 8.23 7.53 7.03 5.73 4.12 3.22 3.12 1.67 1.27 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:z P:x P:y P:z P:z P:z P:x P:z P:x P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 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 33 35 32 25 36 34 39 11 41 12 37 O O O O O O O O O O O O -7.590 2.00 764 A 29.52 15.37 14.15 8.78 4.82 2.91 2.27 2.05 1.90 1.56 1.34 1.22 1.20 1.18 1.11 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:z P:z P:y P:y P:z P:y P:y P:x P:y P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 42 40 31 33 35 39 11 25 41 22 12 32 37 42 O O O O O O O O O O O O O O O -7.481 2.00 765 A 8.49 5.84 5.23 5.00 4.47 4.04 3.91 3.78 3.52 3.40 3.19 2.69 2.59 2.20 2.15 2.06 1.89 1.89 1.79 1.74 1.67 1.67 1.61 1.58 1.42 1.39 1.34 1.27 1 1 1 1 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:z P:x P:x P:z P:z P:x P:z P:z P:x P:z P:y P:z P:x P:x P:x P:x P:x P:z P:x P:y P:y P:y P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 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O O O O O O O O O -7.318 2.00 768 A 14.78 11.21 7.08 5.34 4.60 4.60 4.13 3.46 2.34 2.12 2.08 2.06 1.93 1.84 1.78 1.73 1.68 1.63 1.43 1.43 1.40 1.28 1.27 1.19 1.12 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 P:y P:y P:y P:y P:y P:y P:y P:y P:y P:z P:z P:y P:y P:y P:y P:y P:y P:z P:x P:y P:y P:y P:x P:z P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 12 11 23 30 24 38 29 37 22 21 22 42 20 19 41 39 18 23 19 17 40 31 12 24 36 21 O O O O O O O O O O O O O O O O O O O O O O O O O O -7.280 2.00 769 A 19.04 11.95 6.05 4.89 4.10 3.33 2.88 2.62 2.48 1.97 1.97 1.94 1.92 1.87 1.86 1.84 1.73 1.68 1.67 1.64 1.56 1.51 1.33 1.26 1.23 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:z P:z P:x P:x P:y P:z P:y P:z 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5.75 4.72 4.45 3.90 3.32 2.99 2.98 1.76 1.03 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 P:z P:z P:y P:y P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 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 20 18 29 14 19 16 31 17 27 13 15 30 28 11 O O O O O O O O O O O O O O O -7.231 2.00 773 A 11.77 8.72 7.66 7.27 6.84 5.94 5.54 5.29 4.42 4.39 3.71 3.67 3.16 2.60 1.45 1.09 1.04 1.01 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:z P:z P:x P:x P:x P:x P:z P:z P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 26 25 15 20 14 18 17 19 13 16 23 21 22 24 12 27 11 11 O O O O O O O O O O O O O O O O O O -7.156 2.00 774 A 14.67 11.73 7.46 6.75 6.27 6.06 5.81 4.72 4.34 4.08 3.89 2.56 1.68 1.21 1.10 1.07 1.01 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 P:x P:x P:x P:y P:y P:x P:x P:y P:z P:y P:y P:x P:y -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 30 24 31 27 21 23 25 29 28 22 26 32 11 18 15 20 23 O O O O O O O O O O O O O O O O O -7.146 2.00 775 A 27.54 10.57 5.60 4.94 4.75 4.40 3.70 2.38 2.27 1.67 1.50 1.44 1.43 1.31 1.29 1.27 1.26 1.23 1.13 1.10 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 P:z P:z P:y P:z P:y P:x P:x P:z P:z P:z P:x P:z P:y P:z P:z P:z P:y P:z P:z P:x P:z P:x -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 11 12 26 37 25 31 32 21 38 28 27 42 21 33 36 40 22 39 35 12 34 11 O O O O O O O O O O O O O O O O O O O O O O -7.125 2.00 776 A 14.22 11.05 10.06 7.77 7.66 7.04 5.38 4.38 4.30 3.14 2.88 2.64 1.25 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:y P:z P:z P:z P:z P:z P:z P:z P:z P:y P:z -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 1.33 1.33 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 26 25 32 17 19 15 13 16 18 14 20 29 11 O O O O O O O O O O O O O O -2.484 0.00 777 A 8.74 8.34 8.08 7.93 7.93 7.16 7.13 7.05 3.46 3.32 3.22 3.09 3.03 2.72 2.36 2.35 1.04 1.01 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 3 3 D:yz D:yz D:xz D:xz D:yz D:yz D:xz D:xz P:y P:y P:x P:x P:y P:x P:x P:y D:z2 D:z2 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1 3 7 5 4 2 6 8 28 29 22 23 27 21 24 30 5 7 W W W W W W W W O O O O O O O O W W -1.601 0.00 778 A 13.84 13.04 12.51 12.40 3.11 3.09 2.99 2.81 2.16 2.01 1.88 1.81 1.77 1.70 1.55 1.30 1.14 1.11 1.10 1.04 1.01 3 3 3 3 1 1 1 1 1 3 3 3 1 3 3 1 1 3 1 1 1 D:xz D:xz D:xz D:xz P:z P:z P:z P:z P:x D:z2 D:z2 D:z2 P:x D:z2 D:yz P:x P:x D:yz P:z P:z P:z -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 6 7 5 8 13 17 16 20 22 6 7 5 23 8 1 21 24 2 18 15 14 W W W W O O O O O W W W O W W O O W O O O -1.578 0.00 779 A 16.72 14.81 13.66 13.10 3.48 3.29 2.58 2.41 2.09 1.64 1.54 1.51 1.48 1.46 1.43 1.34 1.17 1.10 3 3 3 3 1 1 1 1 1 3 1 3 1 1 3 1 3 1 D:yz D:yz D:yz D:yz P:z P:z P:y P:z P:z D:xz P:y D:xy P:z P:y D:xz P:z D:xy P:y -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -9.955 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 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-3.14 -3.11 3.07 2.85 2.78 2.49 -2.46 -2.32 2.30 -2.22 -2.01 -1.96 1.95 1.87 1.85 -1.83 -1.73 -1.67 -1.66 -1.61 1.57 1.51 1.46 1.43 -1.27 -1.27 1.20 1.19 -1.18 -1.11 -1.08 -1.08 -1.04 -1.03 1.03 -1.03 1.02 2 2 2 1 2 2 2 2 2 1 2 1 1 1 1 2 2 2 2 1 1 2 2 2 2 2 2 2 1 2 2 2 2 2 2 3 2 1 2 2 2 2 1 1 2 2 2 3 2 1 2 1 3 1 S S S S S S S S S S S S S S S S S S P:x S S S S P:y P:y S S P:y S S S S P:x S S S P:x S S S S P:x S P:y S P:x P:z S P:y S P:x S S P:x 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 5.519 -6.581 -6.581 3.073 3.073 5.519 5.519 3.073 3.073 5.519 -6.581 3.073 3.073 3.073 5.519 3.073 3.073 11.266 5.519 -6.581 3.073 3.073 3.073 5.519 -6.581 -5.048 3.073 5.519 5.519 11.266 5.519 -6.581 5.519 -6.581 11.266 -5.048 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 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17 6 7 13 2 22 7 29 6 16 23 W W W W W W W W O O O W O O O W W O W O W O W O O -0.398 0.00 791 A 8.83 8.57 6.03 5.98 5.36 5.02 4.72 3.54 3.52 3.46 3.35 2.88 2.71 2.19 1.95 1.71 1.58 1.19 1.04 3 3 3 3 3 3 3 1 3 1 3 3 1 1 1 1 1 1 1 D:yz D:yz D:xz D:xz D:yz D:yz D:xz P:y D:xy P:y D:xz D:xy P:x P:x P:z P:z P:z P:y P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 0.80 0.80 0.80 0.80 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 1.33 1.33 1 4 6 7 2 3 5 31 2 32 8 3 25 26 15 18 14 28 29 W W W W W W W O W O W W O O O O O O O -0.356 0.00 792 A 9.07 8.04 6.97 6.49 6.38 4.80 4.22 3.94 3.71 3.44 3.16 3.13 -2.96 2.94 2.89 2.81 2.67 2.65 2.48 2.25 2.13 2.05 2.00 1.94 1.89 1.75 1.67 1.64 -1.61 -1.58 1.55 1.45 -1.45 -1.40 1.34 -1.31 -1.30 1.26 1.26 1.14 1.12 -1.11 -1.11 -1.07 1.06 1.03 1.02 1.01 2 2 2 2 2 2 2 2 1 1 2 2 3 1 2 2 2 1 1 1 2 1 1 2 2 2 2 2 3 2 2 1 2 2 2 2 2 1 1 2 1 2 2 3 1 2 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 S S S P:x S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 11.266 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 11.266 3.073 3.073 -6.581 5.519 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 11.266 -6.581 3.073 -6.581 -6.581 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 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 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 146 138 147 127 137 131 134 148 146 127 145 151 236 137 154 136 129 138 148 147 83 134 131 122 130 133 87 124 232 123 125 83 225 126 99 119 135 136 145 90 154 142 140 228 130 153 151 87 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 C H H H C H H H H H H H H H H C H H H H -0.319 0.00 793 A 6.73 5.94 5.09 5.06 4.82 3.75 3.67 3.54 3.44 3.32 3.03 2.91 2.76 2.73 2.73 2.61 2.44 2.23 -2.18 2.15 2.09 2.05 1.98 1.88 1.81 1.79 1.77 1.75 1.73 1.71 1.65 1.59 1.50 1.47 1.46 1.46 1.39 1.34 1.27 -1.27 1.25 -1.22 1.19 1.17 -1.17 -1.15 -1.13 1.12 1.10 1.09 -1.04 -1.04 1.03 1.03 1.01 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 3 1 2 2 1 1 2 2 2 1 2 2 1 2 2 2 1 2 1 1 1 3 1 2 2 1 3 2 2 2 1 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 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 S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 11.266 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 11.266 -6.581 3.073 3.073 -6.581 11.266 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 0.00 0.00 0.00 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 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 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 186 45 167 182 164 158 59 175 79 78 67 159 56 186 176 74 185 182 253 164 70 51 45 167 174 157 60 158 50 68 185 169 162 81 175 77 59 67 78 205 56 166 46 74 249 156 69 54 79 178 173 161 61 77 179 66 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 H H H H H H H H H H H H H H C H H H H C H H H H H H H H H H H -0.299 0.00 794 A 6.26 6.08 5.63 5.06 5.00 4.68 3.97 3.78 3.68 3.50 2.85 2.73 2.72 2.59 2.54 2.53 2.48 2.44 2.40 2.31 2.27 2.21 -2.18 2.13 2.11 2.05 1.94 1.70 1.70 1.65 1.57 -1.57 1.52 1.37 1.37 1.35 -1.35 1.31 1.28 1.23 1.23 1.22 -1.17 1.12 1.05 -1.05 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 2 1 2 1 3 1 1 1 2 1 1 1 1 3 2 2 2 2 2 1 1 2 1 1 3 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 S S S S S S S S S S S S S S S S S S S S S S S S 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 11.266 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 11.266 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 11.266 3.073 3.073 3.073 0.00 0.00 0.00 0.00 0.00 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 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 78 79 59 186 56 74 67 45 164 50 182 167 51 159 158 78 77 176 175 56 68 59 205 74 186 79 185 67 77 164 50 253 49 60 66 61 48 182 185 81 158 45 201 162 54 52 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 H H C H H H H H H H H H H C H H H -0.126 0.00 795 A 7.04 5.64 5.60 5.06 4.55 4.20 4.10 3.77 3.68 -3.67 3.63 3.55 3.47 3.25 3.22 2.97 2.87 2.36 2.35 2.35 -2.22 2.20 2.16 -2.16 2.12 2.10 2.03 1.91 1.89 1.88 -1.83 -1.82 -1.80 1.78 -1.75 1.75 1.74 1.72 1.66 1.66 1.63 -1.63 1.57 -1.35 1.33 1.29 1.27 1.21 -1.21 1.20 1.18 -1.17 -1.15 1.14 1.14 1.13 1.11 1.10 1.10 -1.09 1.09 -1.08 2 1 2 2 2 1 2 2 1 2 2 2 2 1 1 2 2 2 1 1 2 2 1 2 2 2 2 2 1 2 2 2 2 1 2 1 2 1 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 2 2 1 1 1 2 1 2 S S S S S S S S S P:y S S S S S S S S S S P:y S S P:x S S S S S S P:y P:z P:x S P:z S S S S S S P:z S S S S S S P:y S S P:z S S S S S S S P:x S S 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 5.519 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 5.519 3.073 -6.581 5.519 3.073 3.073 3.073 3.073 -6.581 3.073 5.519 5.519 5.519 -6.581 5.519 -6.581 3.073 -6.581 -6.581 3.073 3.073 5.519 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 5.519 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 5.519 -6.581 3.073 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 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 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 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 130 130 87 154 137 87 138 134 122 207 101 127 145 83 137 83 122 141 138 154 209 94 134 224 92 93 143 90 101 150 210 228 227 92 226 84 125 127 90 104 124 224 146 126 84 145 114 99 215 94 89 232 102 146 151 100 125 89 100 228 124 88 H H H H H H H H H C H H H H H H H H H H C H H C H H H H H H C C C H C H H H H H H C H H H H H H C H H C H H H H H H H C H H -0.102 0.00 796 A 7.30 5.40 4.78 4.36 4.27 3.51 3.14 2.53 2.39 2.36 2.15 2.06 2.06 1.92 1.84 1.83 1.77 1.77 1.75 1.65 1.29 1.19 1.19 1.04 3 3 3 3 3 3 3 3 3 3 1 1 1 3 3 1 1 3 1 1 3 1 3 3 D:xz D:xy D:xz D:xy D:xz D:xz D:xz D:z2 D:yz D:xy P:x P:x P:z D:xz D:yz P:z P:y D:yz P:y P:x D:xy P:x D:xz D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 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 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1 4 10 3 3 9 4 3 10 7 38 31 33 2 8 35 36 9 35 37 8 32 8 6 W W W W W W W W W W O O O W W O O W O O W O W W -0.096 0.00 797 A 8.17 6.21 3.14 3.10 3.00 2.92 2.85 2.84 2.76 2.66 2.58 2.46 2.32 1.66 1.57 1.45 1.40 1.34 1.25 1.16 1.13 1.11 1.02 3 3 3 3 3 3 3 3 1 1 3 3 3 3 3 3 1 1 2 2 3 3 1 D:xy D:xy D:yz D:yz D:xz D:xz D:xz D:xz P:y P:y D:yz D:yz D:yz D:xy D:yz D:yz P:x P:x S S D:yz D:xz P:z -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 3.073 3.073 -4.382 -4.382 -9.955 0.80 0.80 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 0.80 1.33 1.33 0.00 0.00 0.80 0.80 1.33 4 3 3 7 1 10 9 4 35 36 5 6 10 8 9 8 37 38 130 137 2 2 33 W W W W W W W W O O W W W W W W O O H H W W O -0.053 0.00 798 A 6.16 4.35 4.31 3.85 3.70 2.52 2.34 2.31 2.10 2.09 2.02 1.89 1.86 1.83 1.82 1.63 1.62 1.59 1.57 1.56 1.42 1.30 1.27 1.21 1.20 1.16 1.15 1.14 1.13 1.11 1.04 1.04 1.02 1.00 3 3 3 3 3 3 1 2 1 2 3 3 3 3 2 1 1 1 3 2 3 1 2 2 1 3 2 3 3 2 2 2 1 1 D:yz D:yz D:xz D:xz D:yz D:xy P:z S P:y S D:yz D:xy D:xy D:z2 S S S P:y D:z2 S D:z2 P:z S S P:z D:xy S D:xz D:xz S S S S P:y -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 3.073 -9.955 3.073 -4.382 -4.382 -4.382 -4.382 3.073 -6.581 -6.581 -9.955 -4.382 3.073 -4.382 -9.955 3.073 3.073 -9.955 -4.382 3.073 -4.382 -4.382 3.073 3.073 3.073 -6.581 -9.955 0.80 0.80 0.80 0.80 0.80 0.80 1.33 0.00 1.33 0.00 0.80 0.80 0.80 0.80 0.00 1.00 1.00 1.33 0.80 0.00 0.80 1.33 0.00 0.00 1.33 0.80 0.00 0.80 0.80 0.00 0.00 0.00 1.00 1.33 5 10 1 4 7 7 39 146 25 130 9 4 3 2 151 130 146 38 3 131 5 41 136 129 33 8 137 2 3 122 120 121 122 37 W W W W W W O H O H W W W W H H H O W H W O H H O W H W W H H H H O -0.039 0.00 799 A 10.94 9.85 8.17 5.99 4.71 4.45 4.29 4.06 3.99 -3.74 3.64 3.52 3.41 3.31 3.02 2.90 2.53 2.44 2.35 2.18 -2.17 2.11 2.10 1.95 1.94 1.91 -1.88 -1.84 1.82 1.81 1.71 -1.69 1.67 -1.65 -1.64 1.62 -1.58 1.55 1.54 -1.51 1.51 1.51 1.47 1.45 1.43 1.42 -1.34 -1.33 -1.30 -1.29 -1.27 1.25 1.21 -1.21 -1.20 -1.19 1.18 1.17 1.13 1.12 -1.12 1.10 1.06 1.03 -1.03 -1.02 1.01 2 1 2 1 1 2 2 2 2 2 2 2 2 1 2 1 2 2 1 1 2 1 2 2 1 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 1 2 1 1 2 1 2 2 2 2 2 1 2 2 2 2 1 3 1 1 2 2 2 3 2 2 2 S S S S S S S S S P:x S S S S S S S S S S P:x S S S S S P:x P:y S S S P:y S P:x S S P:x S S P:y S S S S S S P:z S P:x P:x P:z S S P:y P:y P:x S D:yz S S P:x S S D:xy P:y S S 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 5.519 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 -6.581 3.073 5.519 5.519 3.073 3.073 3.073 5.519 3.073 5.519 3.073 -6.581 5.519 3.073 -6.581 5.519 -6.581 3.073 -6.581 -6.581 3.073 -6.581 5.519 3.073 5.519 5.519 5.519 -6.581 3.073 5.519 5.519 5.519 -6.581 -4.382 -6.581 -6.581 5.519 3.073 3.073 -4.382 5.519 3.073 3.073 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 1.00 0.00 1.00 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 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.80 1.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 159 159 176 176 167 174 70 60 162 241 157 167 182 60 155 162 80 164 157 174 245 70 78 50 155 81 240 249 74 45 169 242 184 246 160 182 249 56 45 245 50 67 78 168 168 164 245 69 202 193 241 52 54 192 241 248 67 6 80 169 194 178 79 3 239 173 68 H H H H H H H H H C H H H H H H H H H H C H H H H H C C H H H C H C H H C H H C H H H H H H C H C C C H H C C C H W H H C H H W C H H -0.030 0.00 800 A 8.82 7.73 6.83 4.83 3.70 3.36 3.21 3.11 2.90 2.81 2.69 2.46 2.38 2.30 2.30 2.15 -2.10 1.95 1.95 1.93 1.93 1.74 -1.66 1.63 1.58 1.52 1.49 -1.48 -1.46 -1.45 1.45 1.37 1.35 1.34 1.32 1.30 -1.29 1.29 1.28 -1.27 -1.27 1.26 1.26 1.24 1.22 1.18 1.14 1.12 -1.12 1.11 -1.07 1.04 1.04 1.04 2 1 2 1 2 2 2 1 1 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 1 2 1 1 1 2 2 1 2 2 2 2 2 2 1 2 2 2 1 2 2 2 2 S S S S S S S S S S S S S S S S P:z S S S S S P:z S S S S P:y P:x P:x S S S S S S S S S P:z P:z S S S S S S S P:y S P:y S S S 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 -6.581 -6.581 -6.581 5.519 5.519 5.519 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 5.519 5.519 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 5.519 3.073 3.073 3.073 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 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 0.00 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 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 51 51 68 68 129 66 54 59 129 136 74 131 147 54 47 153 201 49 76 100 59 60 193 60 66 136 47 193 193 197 111 131 145 147 49 121 52 133 74 197 194 63 90 109 121 100 70 152 232 138 228 93 137 56 H H H H H H H H H H H H H H H H C H H H H H C H H H H C C C H H H H H H H H H C C H H H H H H H C H C H H H -0.016 0.00 801 A 7.37 4.65 3.91 3.73 3.66 3.48 3.27 2.98 2.94 2.90 2.72 -2.61 2.23 2.00 1.91 1.91 1.90 -1.83 -1.80 -1.80 1.73 1.68 -1.67 1.66 1.62 1.59 1.59 1.55 1.53 1.49 1.47 1.46 1.37 1.22 1.10 1.10 1.01 2 1 2 2 2 3 2 1 2 1 3 2 1 2 3 2 3 2 2 2 1 2 2 2 3 1 1 1 3 2 2 1 3 3 2 1 1 S S S S S D:xz S S S S D:xz P:y S S D:yz S D:yz P:y P:x P:y S S P:x S D:xy S S S D:z2 S S S D:xy D:z2 S S S 3.073 -6.581 3.073 3.073 3.073 -4.382 3.073 -6.581 3.073 -6.581 -4.382 5.519 -6.581 3.073 -4.382 3.073 -4.382 5.519 5.519 5.519 -6.581 3.073 5.519 3.073 -4.382 -6.581 -6.581 -6.581 -4.382 3.073 3.073 -6.581 -4.382 -4.382 3.073 -6.581 -6.581 0.00 1.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 1.00 0.80 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 1.00 1.00 1.00 0.80 0.00 0.00 1.00 0.80 0.80 0.00 1.00 1.00 100 100 111 90 93 1 87 90 109 87 4 207 93 108 6 104 8 209 215 210 111 84 207 130 8 83 109 84 2 106 96 130 6 3 146 122 108 H H H H H W H H H H W C H H W H W C C C H H C H W H H H W H H H W W H H H -0.007 0.00 802 A 3.71 3.64 3.34 3.27 3.00 2.86 2.79 2.67 2.59 2.58 2.50 2.47 2.38 2.28 2.27 2.26 2.24 2.23 2.19 2.01 1.94 1.94 1.90 -1.89 1.87 1.81 1.76 1.73 1.73 1.72 -1.71 1.69 1.68 1.65 -1.57 -1.51 -1.50 1.48 1.47 -1.46 1.43 1.42 1.26 1.24 1.23 -1.23 1.22 -1.15 -1.13 1.12 1.11 1.11 -1.08 1.04 1.03 1.02 1.02 1.01 2 2 1 2 2 2 2 1 1 3 1 1 2 2 2 2 2 1 2 3 2 2 2 2 2 1 2 3 2 1 2 3 1 2 2 2 2 1 1 2 2 2 1 2 1 2 1 2 2 2 2 3 2 2 2 2 2 2 S S S S S S S S S D:yz S S S S S S S S S D:yz S S S P:z S S S D:xy S S P:z D:xz S S P:z P:z P:z S S P:y S S S S S P:y S P:y P:z S S D:xy P:z S S S S S 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 -4.382 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -4.382 3.073 3.073 3.073 5.519 3.073 -6.581 3.073 -4.382 3.073 -6.581 5.519 -4.382 -6.581 3.073 5.519 5.519 5.519 -6.581 -6.581 5.519 3.073 3.073 -6.581 3.073 -6.581 5.519 -6.581 5.519 5.519 3.073 3.073 -4.382 5.519 3.073 3.073 3.073 3.073 3.073 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.80 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 0.00 1.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 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 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 131 51 51 92 129 136 121 129 92 5 59 121 59 107 89 146 151 131 145 7 61 56 66 201 138 138 105 3 68 89 207 4 146 81 211 193 197 84 68 232 114 78 136 130 107 228 61 224 194 49 84 4 236 120 87 144 47 133 H H H H H H H H H W H H H H H H H H H W H H H C H H H W H H C W H H C C C H H C H H H H H C H C C H H W C H H H H H 0.015 0.00 803 A 4.47 4.06 2.70 2.40 2.32 2.30 2.26 2.11 2.00 1.99 1.95 1.87 1.86 1.84 1.65 1.64 1.60 1.59 1.58 1.54 1.54 1.52 1.43 1.40 1.35 1.35 1.30 1.29 1.26 1.25 1.23 1.21 1.17 1.15 1.13 1.13 1.10 1.09 1.07 1.05 -1.04 -1.03 -1.01 1.00 3 3 3 2 2 1 2 2 1 2 3 2 3 2 1 3 1 2 3 2 3 2 2 1 2 2 2 1 2 2 1 1 1 2 1 2 2 2 1 2 2 2 2 2 D:xy D:xy D:xz S S S S S S S D:yz S D:yz S P:x D:xy S S D:yz S D:xy S S S S S S P:x S S S S S S S S S S S S P:x P:z P:x S -4.382 -4.382 -4.382 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -4.382 3.073 -4.382 3.073 -9.955 -4.382 -6.581 3.073 -4.382 3.073 -4.382 3.073 3.073 -6.581 3.073 3.073 3.073 -9.955 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 5.519 5.519 5.519 3.073 0.80 0.80 0.80 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 1.33 0.80 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 1.33 0.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 8 7 1 109 60 159 159 176 60 111 10 100 7 90 42 3 176 108 5 162 4 168 182 168 68 107 92 41 50 74 90 109 51 54 162 51 45 106 50 178 193 241 241 70 W W W H H H H H H H W H W H O W H H W H W H H H H H H O H H H H H H H H H H H H C C C H 0.023 0.00 804 A 6.14 3.63 3.06 2.89 2.41 2.10 2.02 1.97 1.91 1.70 1.58 1.58 1.55 1.55 1.48 1.47 1.45 1.44 1.41 1.36 1.36 1.32 1.30 1.27 1.27 1.23 1.21 1.16 1.14 1.13 1.11 1.10 1.10 1.08 1.06 3 3 3 3 3 2 3 1 3 1 1 2 1 3 3 3 2 2 1 2 2 1 2 2 2 1 1 2 1 2 1 2 1 3 3 D:xy D:xy D:xy D:xz D:yz S D:xy P:y D:xz S S S P:y D:z2 D:yz D:yz S S S S S S S S S S S S P:x S P:z S P:x D:yz D:xz -4.382 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 -9.955 -4.382 -6.581 -6.581 3.073 -9.955 -4.382 -4.382 -4.382 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 -9.955 3.073 -9.955 3.073 -9.955 -4.382 -4.382 0.80 0.80 0.80 0.80 0.80 0.00 0.80 1.33 0.80 1.00 1.00 0.00 1.33 0.80 0.80 0.80 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.33 0.00 1.33 0.00 1.33 0.80 0.80 4 3 7 4 8 146 8 36 2 122 84 56 35 2 6 10 122 130 130 84 67 146 78 81 87 67 92 92 41 60 34 89 32 9 9 W W W W W H W O W H H H O W W W H H H H H H H H H H H H O H O H O W W 0.038 0.00 805 A 8.02 6.59 5.99 -4.46 4.19 -4.09 4.05 3.83 3.71 3.65 3.60 3.41 2.98 2.92 2.92 2.64 2.46 2.34 2.32 2.24 2.20 -2.15 -2.07 1.86 1.84 1.82 1.81 1.71 1.66 1.63 1.59 1.58 1.58 -1.55 1.54 1.54 1.46 1.43 1.42 1.39 1.38 1.32 -1.30 1.26 1.26 -1.25 1.19 -1.19 -1.13 1.10 -1.03 2 2 1 2 2 2 2 2 1 2 2 1 1 1 2 2 2 2 1 2 1 2 2 1 2 2 1 1 1 2 2 2 2 2 2 1 1 2 2 2 2 2 1 1 3 3 1 2 2 1 1 S S S P:z S P:z S S S S S S S S S S S S S S S P:y P:y S S S S S S S S S S P:y S S S S S S S S P:z S D:xy S S P:z P:z S P:z 3.073 3.073 -6.581 5.519 3.073 5.519 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 5.519 5.519 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 5.519 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 -5.048 -6.581 -4.382 11.266 -6.581 5.519 5.519 -6.581 -5.048 0.00 0.00 1.00 0.00 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 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.67 1.00 0.80 0.00 1.00 0.00 0.00 1.00 0.67 92 107 92 211 89 207 129 109 129 114 147 107 138 89 138 136 108 131 84 90 147 232 228 114 105 154 109 136 121 111 127 84 133 224 121 90 131 106 99 60 134 153 207 60 1 219 108 215 219 127 211 H H H C 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 C H H H H H H H H C H W C H C C H C 0.051 0.00 806 A 8.20 8.00 7.10 5.73 5.41 4.06 -3.57 3.31 3.03 2.93 -2.85 2.63 2.55 2.47 2.44 -2.41 2.32 2.19 2.14 2.12 -1.67 1.64 1.63 1.56 1.53 1.51 -1.49 1.47 1.46 1.44 1.41 1.26 1.17 1.16 1.14 1.10 1.07 1.06 1.05 1.02 3 3 2 1 2 1 2 2 1 1 2 2 2 2 1 2 2 1 1 2 2 3 1 2 3 2 2 2 1 2 2 2 3 1 2 1 1 2 2 1 D:xy D:xy S S S S P:z S P:x P:x P:z S S S S P:z S S S S P:z D:xy S S D:xy S P:z S S S S S D:xz S S S P:x S S S -4.382 -4.382 3.073 -6.581 3.073 -6.581 5.519 3.073 -9.955 -9.955 5.519 3.073 3.073 3.073 -6.581 5.519 3.073 -6.581 -6.581 3.073 5.519 -4.382 -6.581 3.073 -4.382 3.073 5.519 3.073 -6.581 3.073 3.073 3.073 -4.382 -6.581 3.073 -6.581 -9.955 3.073 3.073 -6.581 0.80 0.80 0.00 1.00 0.00 1.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.80 1.00 0.00 0.80 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 1.00 0.00 1.00 1.33 0.00 0.00 1.00 7 8 168 168 175 175 241 178 42 41 249 186 176 158 160 245 46 186 158 182 253 5 178 160 6 164 242 162 176 163 67 60 10 67 56 46 18 169 81 182 W W H H H H C H O O C H H H H C H H H H C W H H W H C H H H H H W H H H O H H H 0.067 0.00 807 A 7.11 6.07 5.90 4.85 4.52 4.12 4.06 4.03 3.91 3.88 3.65 3.62 3.52 3.51 3.50 3.40 3.31 3.30 2.75 -2.50 -2.27 2.26 2.25 2.13 2.09 1.74 1.74 1.69 1.56 -1.55 1.49 1.49 1.45 -1.43 -1.41 1.39 1.37 1.35 -1.34 -1.33 -1.32 -1.31 1.28 -1.28 -1.28 1.21 1.15 -1.06 -1.03 2 2 1 2 2 2 2 2 2 2 2 1 2 1 1 1 1 1 1 2 2 1 2 3 1 3 1 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 S S S S S S S S S S S S S S S S S S S P:z P:y S S D:xy S D:xy S S S P:z S S S P:z P:y S S S P:y P:y S P:z S P:z P:x S S P:x P:x 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 5.519 -6.581 3.073 -4.382 -6.581 -4.382 -6.581 3.073 3.073 5.519 3.073 3.073 -6.581 5.519 5.519 3.073 3.073 3.073 5.519 5.519 3.073 5.519 -6.581 5.519 5.519 -6.581 3.073 5.519 5.519 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 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.80 1.00 0.80 1.00 0.00 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 0.00 0.00 1.00 0.00 0.00 0.00 175 164 175 168 167 60 169 186 67 46 56 167 78 168 164 186 60 67 78 249 245 169 179 1 56 8 46 81 178 241 61 70 159 253 249 159 157 50 253 243 172 240 52 197 201 50 71 246 193 H H H H H H H H H H H H H H H H H H H C C H H W H W H H H C H H H C C H H H C C H C H C C H H C C 0.095 0.00 808 A 6.48 5.92 5.77 4.12 3.01 2.82 2.56 2.29 1.92 1.83 1.82 1.75 1.72 1.71 1.64 1.49 1.44 1.17 1.11 1.07 1.04 3 3 3 3 3 3 1 1 1 3 3 1 3 1 3 1 3 2 2 3 2 D:yz D:yz D:xy D:xy D:yz D:yz P:z P:z P:y D:z2 D:xz P:y D:xz P:y D:x2-y2 P:z D:x2-y2 S S D:yz S -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -9.955 -9.955 -4.382 -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 3.073 3.073 -4.382 3.073 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.00 0.00 0.80 0.00 6 8 1 2 5 7 42 40 34 5 4 26 1 33 2 39 8 164 186 9 67 W W W W W W O O O W W O W O W O W H H W H 0.126 0.00 809 A 16.26 12.49 5.56 4.80 2.74 2.42 2.01 1.85 1.58 1.53 1.42 1.39 1.35 1.26 1.25 1.16 1.10 1.01 3 3 1 1 3 3 3 1 3 3 1 1 3 1 3 3 3 3 D:xy D:xy P:y P:y D:yz D:yz D:yz P:y D:xz D:yz P:y P:y D:xz P:y D:xz D:x2-y2 D:yz D:yz -4.382 -4.382 -9.955 -9.955 -4.382 -4.382 -4.382 -9.955 -4.382 -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 -4.382 0.80 0.80 1.33 1.33 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.80 1 2 33 34 5 6 7 13 1 2 15 14 2 16 4 1 8 10 W W O O W W W O W W O O W O W W W W 0.137 0.00 810 A 20.93 20.35 7.55 7.48 2.63 2.17 2.00 1.64 1.45 1.35 1.32 1.15 1.13 3 3 1 1 1 1 3 1 1 3 3 2 1 D:xy D:xy P:x P:x P:x P:x D:x2-y2 P:x P:x D:xy D:xy S S -4.382 -4.382 -9.955 -9.955 -9.955 -9.955 -4.382 -9.955 -9.955 -4.382 -4.382 3.073 -6.581 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.00 1.00 5 6 39 40 15 14 6 13 16 7 8 51 51 W W O O O O W O O W W H H 0.205 0.00 811 A 10.21 9.25 4.69 4.29 4.28 4.17 3.72 3.49 2.99 2.63 2.37 2.20 2.15 2.00 1.97 1.89 1.80 1.65 1.58 1.58 1.52 1.48 1.31 1.22 1.13 1.06 1.05 3 3 3 3 3 3 3 3 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 D:xy D:xy D:yz D:yz D:yz D:xz D:yz D:xz D:xz P:x D:xz P:y P:y P:y P:x P:z P:y P:z P:z P:x P:z P:x P:z P:z P:z P:z D:yz -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -4.382 -9.955 -4.382 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -9.955 -4.382 0.80 0.80 0.80 0.80 0.80 0.80 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 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 10 9 4 2 1 8 3 5 7 24 6 30 27 29 21 20 28 14 17 22 15 23 18 19 13 16 10 W W W W W W W W W O W O O O O O O O O O O O O O O O W 0.340 0.00 812 A 7.26 5.67 4.49 3.94 3.65 2.85 2.76 2.54 2.49 2.41 2.29 2.25 2.19 2.19 2.18 2.18 2.17 2.17 2.14 2.00 1.98 1.92 1.92 1.90 1.89 1.85 1.82 1.73 1.69 1.67 1.62 1.51 1.49 1.48 1.45 1.43 1.39 1.35 1.32 1.26 1.23 -1.22 -1.21 -1.20 1.19 1.16 1.09 1.07 1.07 1.05 -1.04 1.02 -1.01 1.01 2 2 2 1 2 2 1 2 2 2 2 2 1 1 2 2 2 2 1 2 1 1 1 1 2 2 2 2 2 2 2 1 2 1 1 2 1 1 2 1 1 2 2 2 2 1 2 2 1 2 2 1 3 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 S S S S S S S S S S S S P:z P:z P:x S S S S S S P:x S S S 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 5.519 5.519 5.519 3.073 -6.581 3.073 3.073 -6.581 3.073 5.519 -6.581 11.266 -6.581 0.00 0.00 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 1.00 0.00 1.00 1.00 1.00 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 1.00 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 1.00 76 153 152 76 148 144 153 100 67 114 105 137 100 92 66 145 139 92 148 99 84 67 83 152 138 83 79 116 77 106 84 99 75 51 144 107 105 137 96 138 79 211 215 211 101 114 94 132 139 54 207 54 238 107 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 H H H H H H H H H H H H H H H H C C C H H H H H H C H C H 0.420 0.00 813 A 5.71 4.14 3.77 3.76 3.54 3.41 3.13 3.10 3.10 3.08 2.84 2.69 2.47 2.35 2.23 2.22 2.20 2.08 2.04 2.00 1.98 1.97 1.97 1.77 1.74 1.71 1.69 1.68 1.67 1.66 1.51 1.51 1.39 1.38 1.34 1.33 1.32 1.32 -1.30 1.30 -1.27 -1.27 1.25 -1.21 -1.20 -1.19 1.18 1.16 -1.15 -1.14 1.13 1.13 -1.12 1.07 -1.04 -1.03 1.01 2 2 2 2 2 1 1 2 1 1 2 2 2 2 2 1 2 1 2 1 2 1 2 1 1 1 2 2 1 2 2 1 2 2 2 1 2 1 2 2 2 2 1 2 2 3 2 1 2 2 2 2 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 S S S S S S S S S S S S S S S S P:x S P:x P:y S P:z P:y S S S S S S S S S P:y P:x S 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 5.519 3.073 5.519 5.519 -6.581 5.519 5.519 11.266 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 5.519 5.519 3.073 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 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 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 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 76 99 77 67 105 99 83 153 67 76 106 114 83 100 152 105 66 54 138 100 92 138 54 51 92 77 147 143 153 144 96 106 74 109 75 147 94 114 201 116 211 228 129 215 215 205 79 91 118 57 107 91 65 104 207 215 70 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 H H H H H H H H H H H H H C H C C H C C C H H H H H H H H C C H 0.469 0.00 814 A 8.91 7.99 5.92 4.95 4.64 4.62 3.64 3.04 3.00 2.83 2.80 2.80 2.34 -2.32 2.26 2.25 -2.07 1.99 -1.83 1.80 1.71 1.69 1.49 1.47 1.43 -1.43 -1.29 1.29 1.29 1.27 1.27 1.25 1.24 1.20 1.19 -1.19 -1.16 -1.15 1.15 -1.10 1.09 1.06 1.02 1.01 3 2 2 1 1 2 1 1 2 2 2 1 2 2 2 1 3 3 2 1 2 1 2 1 1 2 2 1 2 2 1 2 1 2 1 2 2 2 4 2 2 1 2 2 D:yz S S S S S S P:y S S S S S P:y S P:y S D:yz P:z S S S S S P:y S S S S S S S S S P:y P:x P:y P:x D:yz S S S S S -4.382 3.073 3.073 -6.581 -6.581 3.073 -6.581 -9.955 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 -5.048 11.266 -4.382 5.519 -6.581 3.073 -6.581 3.073 -6.581 -9.955 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 -9.955 5.519 5.519 5.519 4.723 3.073 3.073 -6.581 3.073 3.073 0.80 0.00 0.00 1.00 1.00 0.00 1.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.67 0.00 0.80 0.00 1.00 0.00 1.00 0.00 1.00 1.33 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 10 185 175 175 162 162 185 38 182 184 174 159 141 245 155 241 253 7 249 155 159 184 186 182 23 161 173 141 125 157 174 80 186 152 24 241 242 249 10 166 178 125 176 116 W H H H H H H O H H H H H C H C C W C H H H H H O H H H H H H H H H O C C C W H H H H H 0.485 0.00 815 A 6.10 6.02 4.96 3.98 3.15 2.80 2.48 2.13 2.11 2.07 2.01 1.98 1.88 1.65 1.57 1.53 1.45 1.44 1.44 1.37 1.36 1.33 1.32 1.31 1.30 1.27 1.25 -1.21 1.18 1.17 1.08 -1.07 1.06 1.05 1.03 1.02 3 3 2 2 1 2 1 1 1 1 2 2 1 2 2 2 2 1 2 2 1 2 2 1 2 3 1 3 2 1 1 2 2 2 2 2 D:xz D:yz S S S S S S P:x S S S P:y S S S S S S S P:x S S S S D:yz S S S S S P:x S S S S -4.382 -4.382 3.073 3.073 -6.581 3.073 -6.581 -6.581 -9.955 -6.581 3.073 3.073 -9.955 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -9.955 3.073 3.073 -6.581 3.073 -4.382 -6.581 11.266 3.073 -6.581 -6.581 5.519 3.073 3.073 3.073 3.073 0.80 0.80 0.00 0.00 1.00 0.00 1.00 1.00 1.33 1.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.33 0.00 0.00 1.00 0.00 0.80 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 10 10 185 175 175 141 185 125 38 141 125 101 38 130 45 150 43 159 174 153 30 80 149 130 184 9 101 253 144 45 162 228 136 162 178 112 W W H H H H H H O H H H O H H H H H H H O H H H H W H C H H H C H H H H 0.528 0.00 816 A 5.59 5.19 3.40 3.11 2.86 2.46 2.44 2.09 1.96 1.93 1.90 1.86 1.69 1.65 -1.56 1.54 1.45 1.44 1.39 1.34 1.32 1.30 1.26 1.23 1.17 1.15 1.09 1.09 1.06 1.06 1.06 -1.05 1.01 3 2 3 2 1 2 3 2 1 1 2 2 3 3 2 2 1 2 1 2 2 1 2 2 1 2 1 1 1 3 2 3 2 D:xz S D:xy S S S D:xy S P:x S S S D:xy D:xy P:x S S S S S S S S S S S S P:x S D:xz S S S -4.382 3.073 -4.382 3.073 -6.581 3.073 -4.382 3.073 -9.955 -6.581 3.073 3.073 -4.382 -4.382 5.519 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -9.955 -6.581 -4.382 3.073 11.266 3.073 0.80 0.00 0.80 0.00 1.00 0.00 0.80 0.00 1.33 1.00 0.00 0.00 0.80 0.80 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.33 1.00 0.80 0.00 0.00 0.00 10 148 8 101 148 150 3 149 38 101 106 96 7 4 228 147 150 128 96 67 139 83 130 109 106 151 67 30 149 9 112 236 120 W H W H H H W H O H H H W W C H H H H H H H H H H H H O H W H C H 0.546 0.00 817 A 14.56 5.29 3.14 2.77 2.66 2.45 2.18 2.15 2.07 1.72 1.70 1.58 1.56 1.39 1.36 1.30 1.29 1.29 1.29 1.17 1.13 1.11 1.11 1.08 1.08 1.06 1.05 1.05 1.02 -1.00 3 1 3 3 2 1 2 1 2 3 1 2 2 1 3 1 1 3 1 2 2 1 1 2 2 2 3 2 3 2 D:xz P:x D:xz D:z2 S P:x S S S D:xz P:x S S S D:xz P:x P:z D:yz S S S S S S S S D:z2 S D:x2-y2 P:x -4.382 -9.955 -4.382 -4.382 3.073 -9.955 3.073 -6.581 3.073 -4.382 -9.955 3.073 3.073 -6.581 -4.382 -9.955 -9.955 -4.382 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -4.382 3.073 -4.382 5.519 0.80 1.33 0.80 0.80 0.00 1.33 0.00 1.00 0.00 0.80 1.33 0.00 0.00 1.00 0.80 1.33 1.33 0.80 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 10 38 9 10 96 30 171 96 145 3 29 67 80 67 4 37 29 10 171 77 174 145 92 106 92 153 3 68 10 201 W O W W H O H H H W O H H H W O O W H H H H H H H H W H W C 0.576 0.00 818 A 5.85 5.82 4.67 -4.59 4.57 4.32 3.66 3.24 3.16 3.01 2.99 2.66 2.59 2.54 -2.45 2.27 2.24 -1.80 1.79 1.76 1.67 1.64 1.61 1.60 -1.56 1.50 -1.44 1.42 1.41 1.40 1.38 1.34 1.33 1.30 1.28 1.25 1.24 -1.23 -1.23 1.22 1.21 1.18 1.18 1.15 1.14 -1.14 1.08 1.07 1.02 1.01 2 1 2 2 1 2 2 1 1 2 2 1 1 1 2 2 1 2 2 2 3 2 2 1 2 2 2 2 2 1 2 2 2 1 2 1 2 2 2 1 3 1 1 1 2 2 2 1 1 2 S S S P:x S S S S P:z S S S S S P:z S S P:x S S D:xy S S S P:x S P:x P:z S S S S P:x S S P:x S P:y P:z S D:xy S S S S P:z S S S S 3.073 -6.581 3.073 5.519 -6.581 3.073 3.073 -6.581 -5.048 3.073 3.073 -6.581 -6.581 -6.581 5.519 3.073 -6.581 5.519 3.073 3.073 -4.382 3.073 3.073 -6.581 5.519 3.073 5.519 5.519 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 -5.048 3.073 5.519 5.519 -6.581 -4.382 -6.581 -6.581 -6.581 3.073 5.519 3.073 -6.581 -6.581 3.073 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 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 0.67 0.00 0.00 0.00 1.00 0.80 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 77 54 54 201 67 67 74 50 193 68 50 68 74 59 197 59 77 197 152 49 8 70 153 89 194 114 204 193 60 78 137 78 205 47 92 193 185 192 205 49 4 51 70 92 148 194 89 100 114 47 H H H C H H H H C H H H H H C H H C H H W H H H C H C C H H H H C H H C H C C H W H H H H C H H H H 0.604 0.00 819 A 8.85 4.66 3.04 3.03 2.71 2.60 2.49 2.09 1.93 1.81 1.75 1.74 1.74 1.72 1.68 1.65 1.49 1.48 1.46 1.44 1.43 1.41 1.39 1.37 1.34 1.34 -1.32 1.32 1.28 1.25 1.25 1.20 -1.19 -1.16 1.12 1.10 1.04 1.03 1.02 1.02 1.02 1.00 3 3 1 2 2 2 2 1 2 2 3 1 3 3 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 2 2 1 2 2 2 2 1 2 1 D:yz D:yz P:y S S S S S S S D:yz P:y D:yz D:xz S S S P:y S S P:y S S S P:y S S S S S S S P:y P:x S S S S S S S S -4.382 -4.382 -9.955 3.073 3.073 3.073 3.073 -6.581 3.073 3.073 -4.382 -9.955 -4.382 -4.382 3.073 -6.581 -6.581 -9.955 -6.581 3.073 -5.048 3.073 -6.581 -6.581 -9.955 -6.581 3.073 -6.581 3.073 -6.581 -6.581 3.073 5.519 5.519 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 0.80 0.80 1.33 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 1.33 0.80 0.80 0.00 1.00 1.00 1.33 1.00 0.00 0.67 0.00 1.00 1.00 1.33 1.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 10 9 38 149 112 111 101 90 105 144 7 37 8 10 99 162 149 23 99 185 241 107 101 112 24 89 102 105 96 175 111 162 210 210 159 150 182 175 89 158 92 96 W W O H H H H H H H W O W W H H H O H H C H H H O H H H H H H H C C H H H H H H H H 0.635 0.00 820 A 3.91 3.68 3.61 3.14 2.74 2.67 2.57 2.55 2.55 2.51 -2.32 2.31 2.20 2.16 2.07 -1.96 1.82 1.81 1.61 -1.56 1.49 1.48 1.44 1.41 1.40 1.38 1.38 1.33 -1.32 1.26 1.23 1.23 1.17 1.17 1.16 -1.15 1.13 1.07 1.07 1.02 1.01 2 2 1 2 1 3 2 2 1 2 2 2 1 1 1 2 2 1 1 2 2 2 2 2 2 3 2 2 2 1 1 1 2 2 1 2 3 2 2 1 2 S S S S S D:yz S S S S P:y S S S S P:y S S S P:y S S S S S D:yz S S P:y S S S S S S S D:xy S S S S 3.073 3.073 -6.581 3.073 -6.581 -4.382 3.073 3.073 -6.581 3.073 5.519 3.073 -6.581 -6.581 -6.581 5.519 3.073 -6.581 -6.581 5.519 3.073 3.073 3.073 3.073 3.073 -4.382 3.073 3.073 5.519 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 -4.382 3.073 3.073 -6.581 3.073 0.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 0.80 0.00 0.00 1.00 0.00 80 109 90 106 109 10 96 81 99 90 215 111 80 106 96 210 99 92 164 218 56 174 139 44 45 9 164 82 219 100 56 111 143 67 139 69 8 94 71 94 76 H H H H H W H H H H C H H H H C H H H C H H H H H W H H C H H H H H H H W H H H H 0.643 0.00 821 A 6.26 4.06 2.84 2.60 2.19 2.16 2.07 2.05 2.01 1.95 1.79 1.60 1.59 1.54 1.46 1.45 1.43 1.37 1.32 1.30 1.16 1.13 -1.13 1.12 1.08 1.05 1.04 1.04 1.01 3 2 3 1 1 2 1 1 1 2 3 3 2 3 1 2 2 1 1 1 3 2 2 2 2 2 2 2 2 D:xz S D:yz P:x S S S S S S D:xy D:xy S D:xy P:x S S P:y S S D:xy S P:y S S S S S S -4.382 3.073 -4.382 -9.955 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -4.382 -4.382 3.073 -4.382 -9.955 3.073 3.073 -5.048 -6.581 -6.581 -4.382 3.073 5.519 3.073 3.073 3.073 3.073 3.073 3.073 0.80 0.00 0.80 1.33 1.00 0.00 1.00 1.00 1.00 0.00 0.80 0.80 0.00 0.80 1.33 0.00 0.00 0.67 1.00 1.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 80 9 37 80 174 158 162 164 164 4 8 179 3 27 139 45 241 174 139 7 162 243 158 66 70 182 101 141 W H W O H H H H H H W W H W O H H C H H W H C H H H H H H 0.690 0.00 822 A 14.65 5.75 2.99 2.75 2.37 2.36 2.35 2.32 2.15 1.88 1.80 1.80 1.49 1.31 1.27 1.23 1.16 1.15 1.14 1.09 3 1 1 3 1 3 3 3 2 3 3 3 2 4 3 1 3 1 1 1 D:xz P:x P:x D:xy P:x D:z2 D:xz D:xy S D:z2 D:xz D:xy S D:xz D:xz P:z D:xy S S S -4.382 -9.955 -9.955 -4.382 -9.955 -4.382 -4.382 -4.382 3.073 -4.382 -4.382 -4.382 3.073 4.723 -4.382 -9.955 -4.382 -6.581 -6.581 -6.581 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 0.00 0.80 0.80 0.80 0.00 0.00 0.80 1.33 0.80 1.00 1.00 1.00 9 37 27 2 28 9 1 6 181 2 4 5 183 9 2 28 1 181 175 159 W O O W O W W W H W W W H W W O W H H H 0.726 0.00 823 A 15.82 5.98 4.78 3.29 3.15 3.03 2.16 1.89 1.68 1.48 1.47 1.38 1.36 1.35 1.30 1.29 1.29 1.04 1.03 1.02 1.01 3 1 3 1 3 1 3 3 2 3 2 4 3 2 2 3 7 2 1 1 2 D:yz P:y D:yz P:y D:yz P:y D:xy D:xy S D:yz S D:yz D:yz S S D:yz S S P:z S S -4.382 -9.955 -4.382 -9.955 -4.382 -9.955 -4.382 -4.382 3.073 -4.382 3.073 4.723 -4.382 3.073 3.073 -4.382 1.678 3.073 -9.955 -6.581 3.073 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.33 1.00 0.00 9 37 6 22 5 21 9 2 71 10 63 9 7 72 77 8 5 105 40 77 104 W O W O W O W W H W H W W H H W W H O H H 0.746 0.00 824 A 12.28 7.73 6.07 4.93 4.14 3.94 3.88 3.63 3.59 3.56 -2.95 2.87 2.32 -2.08 1.95 1.90 1.88 1.84 1.75 1.66 -1.61 1.49 1.48 1.41 -1.38 1.34 1.28 1.27 1.20 1.20 -1.19 1.16 1.16 -1.16 1.13 1.11 -1.08 1.06 1.02 2 1 2 2 1 2 2 2 1 1 2 2 1 2 1 2 1 2 1 2 2 2 1 2 3 2 1 2 1 2 2 1 1 2 1 1 2 2 2 S S S S S S S S S S P:x S S P:z S S S S S S P:y S S S S S S S S S P:x S S P:x S S S S S 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 5.519 3.073 -6.581 5.519 -6.581 3.073 -6.581 3.073 -6.581 3.073 5.519 3.073 -6.581 3.073 11.266 3.073 -6.581 3.073 -6.581 3.073 5.519 -6.581 -6.581 5.519 -6.581 -6.581 3.073 3.073 3.073 0.00 1.00 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 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 108 108 148 99 99 137 116 144 148 137 219 114 144 232 84 93 116 106 114 84 215 147 89 92 219 86 88 79 147 136 228 106 93 211 92 86 118 75 76 H H H H H H H H H H C H H C H H H H H H C H H H C H H H H H C H H C H H H H H 0.751 0.00 825 A 5.24 4.93 4.49 3.38 3.03 2.79 2.79 2.73 2.68 2.51 2.36 2.21 1.86 1.76 1.75 1.66 1.63 1.52 1.49 1.48 1.47 1.42 1.40 1.31 1.25 1.22 1.22 -1.21 -1.18 1.18 1.14 -1.09 1.03 1.03 1.02 1.01 3 2 2 3 2 1 1 3 1 2 3 1 3 3 1 1 3 3 1 2 1 3 1 7 2 1 1 2 2 3 2 2 3 1 3 2 D:xz S S D:xy S S S D:xy S S D:xy P:x D:xy D:xz S S D:xy D:xz S S S D:xy P:x S S S S P:z P:z D:xy S P:z D:xz S D:xy S -4.382 3.073 3.073 -4.382 3.073 -6.581 -6.581 -4.382 -6.581 3.073 -4.382 -9.955 -4.382 -4.382 -6.581 -6.581 -4.382 -4.382 -6.581 3.073 -6.581 -4.382 -9.955 1.678 3.073 -6.581 -6.581 5.519 5.519 -4.382 3.073 5.519 -4.382 -6.581 -4.382 3.073 0.80 0.00 0.00 0.80 0.00 1.00 1.00 0.80 1.00 0.00 0.80 1.33 0.80 0.80 1.00 1.00 0.80 0.80 1.00 0.00 1.00 0.80 1.33 0.00 0.00 1.00 1.00 0.00 0.00 0.80 0.00 0.00 0.80 1.00 0.80 0.00 9 181 183 5 163 181 163 2 183 80 8 37 4 1 174 157 3 2 80 174 175 7 27 6 159 159 168 248 243 6 175 240 4 155 1 81 W H H W H H H W H H W O W W H H W W H H H W O W H H H C C W H C W H W H 0.780 0.00 826 A 6.96 3.40 2.65 2.29 2.04 1.88 1.86 1.76 1.72 1.60 1.48 1.46 1.44 1.44 1.41 1.40 1.40 1.40 -1.39 1.38 1.37 1.33 1.24 1.20 1.19 1.17 -1.17 1.16 1.11 -1.10 1.09 1.09 1.04 1.03 1.02 3 2 1 1 2 2 2 2 2 1 2 1 2 2 2 1 2 3 2 1 2 1 2 1 2 2 2 1 2 2 3 2 2 2 3 D:yz S S P:y S S S S S S S S S S S S S D:xy S S S S S P:y S S P:z S S P:x D:yz S S S D:xy -4.382 3.073 -6.581 -9.955 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 3.073 -4.382 3.073 -6.581 3.073 -6.581 3.073 -9.955 3.073 3.073 5.519 -6.581 3.073 5.519 -4.382 3.073 3.073 3.073 -4.382 0.80 0.00 1.00 1.33 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 0.80 0.00 1.00 0.00 1.00 0.00 1.33 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 9 66 66 37 179 181 51 180 77 90 61 77 81 63 75 56 79 6 172 49 109 51 108 22 56 152 200 63 45 200 6 104 106 82 5 W H H O H H H H H H H H H H H H H W H H H H H O H H C H H C W H H H W 0.781 0.00 827 A 6.16 5.34 5.16 3.89 3.60 3.45 3.28 3.22 2.74 2.70 2.64 2.58 2.52 2.50 2.33 2.13 2.02 1.99 -1.95 1.93 -1.90 1.64 1.54 1.49 1.47 1.41 -1.39 1.39 -1.36 -1.36 1.35 1.27 1.26 1.25 1.24 1.19 1.16 1.16 1.15 -1.14 1.07 1.04 -1.04 1.03 1.03 2 2 2 2 2 1 1 1 1 2 3 2 2 1 3 2 1 3 2 1 2 3 2 1 2 2 2 2 2 2 3 2 1 2 2 2 2 2 3 2 1 1 2 2 2 S S S S S S S S S S D:xy S S S D:yz S S D:xy S S P:z D:xy S S S S P:y S S P:z D:xz S S S S S S S D:xy P:y S S P:z S S 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -4.382 3.073 3.073 -6.581 -4.382 3.073 -6.581 -4.382 3.073 -6.581 5.519 -4.382 3.073 -6.581 3.073 3.073 5.519 3.073 3.073 5.519 -4.382 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -4.382 5.519 -6.581 -6.581 5.519 3.073 3.073 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.80 0.00 0.00 1.00 0.80 0.00 1.00 0.80 0.00 1.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 1.00 0.00 0.00 0.00 152 151 139 136 131 139 152 151 136 148 7 154 149 131 9 120 148 4 140 120 231 8 75 154 144 73 233 66 150 223 10 116 149 121 147 70 104 112 3 237 121 66 204 171 129 H H H H H H H H H H W H H H W H H W H H C W H H H H C H H C W H H H H H H H W C H H C H H 0.842 0.00 828 A 3.17 3.15 2.98 2.96 2.85 2.79 2.77 2.76 2.51 2.49 2.48 2.39 2.33 2.32 2.21 2.18 -2.17 2.03 2.02 1.98 1.92 -1.89 1.83 1.81 1.78 1.65 1.64 -1.61 1.57 -1.48 1.46 1.45 1.40 1.40 1.40 1.36 -1.34 1.31 1.29 1.28 1.27 1.26 1.21 1.19 1.18 1.16 1.16 1.13 1.12 1.10 -1.09 1.07 1.01 2 2 1 2 1 2 1 2 2 2 1 1 1 1 2 2 2 2 2 1 1 2 2 1 1 2 1 2 1 2 1 2 2 2 2 2 2 1 1 2 2 1 2 1 1 7 2 1 2 2 2 2 2 S S S 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 P:z S P:y S S S S S S P:y S S S S S S S S S S S S S S S S 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 5.519 3.073 3.073 -6.581 -6.581 5.519 3.073 -6.581 -6.581 3.073 -6.581 5.519 -6.581 5.519 -6.581 3.073 3.073 3.073 3.073 3.073 5.519 -6.581 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 1.678 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 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 0.00 1.00 0.00 0.00 0.00 0.00 0.00 136 137 84 148 136 120 120 46 101 131 137 101 148 131 84 108 231 121 75 99 121 236 43 89 88 73 86 223 47 237 46 99 70 114 178 125 215 49 108 179 55 70 88 128 55 10 86 75 89 150 177 151 181 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 H H C H C H H H H H H C H H H H H H H H W H H H H H H H 0.858 0.00 829 A 2.70 2.66 2.49 2.24 2.23 2.18 1.87 1.86 1.79 1.76 1.76 1.68 1.57 1.46 1.43 1.40 1.38 1.34 1.32 1.28 -1.27 1.25 1.23 1.22 1.21 -1.21 1.20 1.18 1.18 1.17 1.17 1.16 1.15 1.14 1.12 -1.12 1.09 1.09 -1.08 1.08 1.03 1.03 1.01 1.01 2 1 2 2 2 1 3 2 3 1 2 2 1 2 2 2 2 2 1 1 2 1 2 3 2 2 1 1 2 2 2 1 2 2 2 2 3 2 2 2 1 1 3 1 S S S S S S D:xy S D:xy S S S S S S S S S S S S S S D:xy S S S S S S S S S S S P:y D:xy S P:z S S S D:xy S 3.073 -6.581 3.073 3.073 3.073 -6.581 -4.382 3.073 -4.382 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 -4.382 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 3.073 5.519 -4.382 3.073 5.519 3.073 -6.581 -6.581 -4.382 -6.581 0.00 1.00 0.00 0.00 0.00 1.00 0.80 0.00 0.80 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.00 1.00 0.80 1.00 77 99 99 63 180 77 2 154 8 137 174 71 90 61 139 109 137 79 63 176 172 174 111 7 80 64 180 61 184 181 66 109 176 104 103 219 1 70 232 56 49 154 6 139 H H H H H H W H W H H H H H H H H H H H H H H W H H H H H H H H H H H C W H C H H H W H 0.875 0.00 830 A 5.07 4.26 3.39 2.57 2.55 2.47 2.40 2.31 2.24 2.19 2.15 2.12 1.86 -1.81 1.79 1.68 1.56 -1.54 -1.53 1.52 1.50 1.45 1.44 1.42 1.41 1.36 1.34 1.33 1.31 1.30 1.26 1.22 -1.21 1.16 1.12 1.10 1.06 1.04 1.04 2 2 1 2 1 1 1 2 2 2 1 2 1 2 1 1 2 2 2 1 2 1 2 2 1 2 1 2 2 1 2 2 2 1 1 1 1 2 1 S S S S S S S S S S S S S P:z S S S P:z P:z S S S S S S S S S S S S S P:z S S S S S S 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 5.519 -6.581 -6.581 3.073 5.519 5.519 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 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 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 184 183 184 70 163 167 157 108 167 181 183 163 137 240 70 155 71 245 252 108 154 122 109 141 181 137 51 159 139 175 175 157 232 159 90 141 139 101 47 H H H H H H H H H H H H H C H H H C C H H H H H H H H H H H H H C H H H H H H 0.906 0.00 831 A 7.21 4.50 3.98 3.16 2.30 2.24 2.17 2.16 2.16 2.16 -2.09 1.91 1.86 1.82 1.79 1.78 1.76 1.72 1.64 1.64 1.61 1.60 1.57 1.55 1.54 1.53 1.51 1.45 1.39 1.36 1.36 1.27 -1.26 1.21 1.21 1.19 1.17 1.11 -1.09 1.08 1.07 -1.07 1.06 1.03 1.03 1.02 1.01 1.01 -1.00 2 1 2 2 1 2 1 2 2 1 2 2 1 2 1 2 1 2 2 2 2 2 1 1 2 1 2 2 1 1 1 2 3 2 1 2 2 2 2 2 1 2 1 1 1 1 2 1 2 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 S S S S S S S S S S S S S P:x S S P:y S S S S S S P:x 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 5.519 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 11.266 3.073 -6.581 3.073 3.073 3.073 5.519 3.073 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 5.519 0.00 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 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 148 148 104 108 104 71 137 77 137 108 232 145 127 134 121 151 77 107 105 149 127 46 89 93 56 134 89 136 136 145 56 154 236 141 71 43 146 81 234 113 141 236 125 105 151 129 180 149 227 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 H H H H C H H H H H C H H C H H H H H H C 0.939 0.00 832 A 4.17 4.03 3.47 3.47 3.38 2.83 2.18 1.91 1.91 -1.81 1.80 1.62 1.58 1.53 1.51 1.47 1.40 1.32 1.31 1.30 1.29 1.28 1.26 1.25 1.20 -1.19 1.18 1.18 1.15 1.12 1.09 1.08 1.08 1.07 -1.07 1.06 -1.06 1.05 1.04 1.03 1.02 1.01 1.01 2 1 1 2 2 1 2 2 3 2 2 1 3 2 2 2 1 3 2 1 3 3 1 2 1 2 3 1 1 2 1 1 2 3 2 3 2 2 1 3 1 3 2 S S S S S S S S D:xy P:z S S D:xy S S S S D:xz S S D:xz D:yz S S S P:z D:yz S S S S S S D:xz P:y D:x2-y2 S S S D:yz P:y D:yz S 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 -4.382 5.519 3.073 -6.581 -4.382 3.073 3.073 3.073 -6.581 -4.382 3.073 -6.581 -4.382 -4.382 -6.581 3.073 -6.581 5.519 -4.382 -6.581 -6.581 3.073 -6.581 -6.581 3.073 -4.382 5.519 -4.382 3.073 3.073 -6.581 -4.382 -5.048 -4.382 3.073 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.00 1.00 0.80 0.00 1.00 0.80 0.80 1.00 0.00 1.00 0.00 0.80 1.00 1.00 0.00 1.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.67 0.80 0.00 141 125 141 125 146 146 75 73 10 226 55 55 9 145 112 101 120 6 114 75 7 1 122 120 49 236 4 47 133 111 73 90 122 8 234 5 126 113 145 2 209 3 104 H H H H H H H H W C H H W H H H H W H H W W H H H C W H H H H H H W C W H H H W C W H 0.982 0.00 833 A 6.84 4.38 3.98 3.53 3.10 2.99 2.92 2.79 2.78 2.58 2.57 2.53 2.42 2.20 1.97 1.96 1.92 1.87 1.85 1.80 1.76 1.75 1.74 -1.67 1.49 1.46 1.41 1.34 1.31 -1.28 1.23 -1.21 1.19 1.18 1.12 1.12 1.07 1.06 1.06 1.05 -1.05 -1.04 1.02 -1.02 -1.01 -1.01 2 2 1 2 2 2 2 2 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 2 2 2 2 1 2 1 7 1 2 2 2 2 1 2 2 2 2 3 2 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 P:z S P:z S S S S S S S S S P:y S P:y S P:y 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 3.073 3.073 5.519 -6.581 5.519 -6.581 1.678 -6.581 3.073 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 5.519 11.266 5.519 0.00 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 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 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 0.00 0.00 0.00 0.00 184 46 184 73 174 178 185 75 77 176 46 55 176 178 71 185 60 55 60 73 179 174 75 253 77 79 168 164 169 250 169 246 79 1 164 116 108 152 80 179 64 206 66 245 252 249 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 C H C H W H H H H H H H C H C C C 1.008 0.00 834 A 4.19 3.01 2.71 2.62 2.58 2.13 1.97 1.74 1.72 1.68 1.68 1.66 1.63 1.59 1.55 1.54 1.51 1.51 1.28 1.22 1.21 1.20 1.18 -1.18 1.16 1.11 1.08 1.07 1.03 -1.02 3 3 3 3 3 2 3 3 2 1 3 2 3 1 3 3 2 1 2 1 1 3 1 2 3 3 1 2 1 2 D:yz D:xz D:xy D:xy D:xy S D:xz D:xz S S D:xy S D:yz S D:xy D:yz S S S S P:y D:xy S P:x D:yz D:x2-y2 S S P:z P:x -4.382 -4.382 -4.382 -4.382 -4.382 3.073 -4.382 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-6.581 -6.581 3.073 3.073 5.519 3.073 5.519 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 43 116 178 89 108 185 144 43 185 108 89 10 144 167 178 157 116 46 177 148 10 159 167 253 107 210 7 81 250 93 159 157 104 222 63 241 H H H H H H H H H H H W H H H H H H H H W H H C H C W H C H H H H C H C 1.073 0.00 836 A 6.33 6.20 5.86 5.41 2.18 2.11 1.93 1.71 1.62 1.51 1.49 1.39 1.36 1.33 1.30 1.20 1.15 1.10 1.08 1.01 1.00 3 3 3 3 2 2 2 5 5 5 5 1 1 3 1 1 1 3 1 1 1 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S S S P:x P:x P:y P:y S S D:xz S P:y P:y D:x2-y2 S P:x P:x -4.382 -4.382 -4.382 -4.382 3.073 3.073 3.073 0.094 0.094 0.094 0.094 -6.581 -6.581 -4.382 -6.581 -9.955 -9.955 -4.382 -6.581 -9.955 -9.955 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.80 1.00 1.33 1.33 0.80 1.00 1.33 1.33 4 3 8 7 116 108 144 4 3 7 8 108 144 7 116 42 41 6 89 36 35 W W W W H H H W W W W H H W H O O W H O O 1.137 0.00 837 A 6.17 5.33 4.22 3.54 2.80 2.57 2.55 2.20 -2.17 1.88 1.77 1.71 1.69 -1.65 1.55 1.55 1.41 1.41 1.31 1.28 1.20 1.20 1.15 1.15 1.12 1.07 1.05 1.03 1.00 1.00 2 2 1 1 1 2 3 3 2 1 3 2 2 2 1 2 2 1 2 1 2 2 2 2 2 1 3 1 3 2 S S S S S S D:x2-y2 D:x2-y2 P:z S D:xy S S P:y S S S S S S S S S S S S D:x2-y2 S D:x2-y2 S 3.073 3.073 -6.581 -6.581 -6.581 3.073 -4.382 -4.382 5.519 -6.581 -4.382 3.073 3.073 5.519 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 3.073 3.073 3.073 -6.581 -4.382 -6.581 -4.382 3.073 0.00 0.00 1.00 1.00 1.00 0.00 0.80 0.80 0.00 1.00 0.80 0.00 0.00 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 0.80 1.00 0.80 0.00 116 144 144 116 89 104 2 1 222 83 6 108 63 235 104 185 148 185 184 108 96 111 89 81 43 63 4 96 8 82 H H H H H H W W C H W H H C H H H H H H H H H H H H W H W H 1.153 0.00 838 A 8.11 8.04 7.08 5.98 2.18 1.91 1.90 1.89 1.79 1.55 1.50 1.39 1.37 1.31 1.29 1.26 1.25 1.20 1.20 -1.14 1.04 1.04 1.00 3 3 3 3 2 5 5 5 5 1 2 1 1 2 1 1 3 2 1 2 2 2 6 D:x2-y2 D:x2-y2 D:x2-y2 D:x2-y2 S P:x P:y P:x P:y S S P:y S S P:x P:y D:xz S P:x P:z S S S -4.382 -4.382 -4.382 -4.382 3.073 0.094 0.094 0.094 0.094 -6.581 3.073 -9.955 -6.581 3.073 -9.955 -9.955 -4.382 3.073 -9.955 5.519 -27.198 -27.198 -6.463 0.80 0.80 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 1.00 0.00 1.33 1.33 0.80 0.00 1.33 0.00 2.00 2.00 2.00 1 6 2 5 108 2 6 1 5 108 116 39 137 104 33 40 5 180 34 232 13 15 5 W W W W H W W W W H H O H H O O W H O C O O W 1.227 0.00 839 A 7.10 6.43 5.59 5.23 3.99 3.20 -2.77 -2.55 2.51 2.38 -1.93 1.87 1.86 1.83 1.68 -1.44 1.43 1.40 1.35 1.34 1.33 1.16 1.16 1.16 1.14 1.12 1.11 1.10 1.08 1.07 1.07 1.05 1.05 1.04 1.02 1.02 2 1 1 1 1 2 3 2 2 1 2 1 2 2 2 2 2 2 1 2 2 7 2 2 2 2 2 2 1 1 2 1 1 2 2 1 S S P:x S P:z S S P:y S P:y P:y S S S S P:y S S S S S S S S S S S S S S P:z S S P:z S S 3.073 -6.581 -5.048 -6.581 -5.048 -21.259 15.427 5.519 3.073 -5.048 5.519 -6.581 3.073 3.073 3.073 5.519 3.073 3.073 -6.581 3.073 3.073 1.678 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 5.519 -6.581 -6.581 5.519 3.073 -6.581 0.00 1.00 0.67 1.00 0.67 2.00 0.00 0.00 0.00 0.67 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 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 106 87 207 106 210 188 188 209 144 209 218 144 90 99 87 214 66 93 68 154 63 10 104 110 46 94 112 149 110 104 215 79 99 211 136 63 H H C H C N N C H C C H H H H C H H H H H W H H H H H H H H C H H C H H 1.260 0.00 840 A 4.48 4.36 3.87 3.66 3.30 3.01 3.00 2.94 2.91 2.88 2.76 2.76 2.55 2.38 2.37 2.09 2.07 2.03 -2.00 -1.99 1.92 1.90 1.88 1.86 1.82 1.82 1.71 1.68 1.62 -1.56 -1.49 1.45 -1.44 -1.37 -1.36 -1.36 1.30 1.19 -1.18 1.16 1.10 1.08 1.08 1.08 1.07 1.05 1.04 1.02 1.01 2 2 1 2 1 2 1 2 1 2 2 1 1 1 1 2 2 2 2 2 1 1 2 2 2 1 2 1 2 2 2 1 2 2 2 2 1 2 3 2 2 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 P:x P:y S S S S S S S S S P:x P:y S P:x P:x P:x P:y S S S S S S S S S S S S S 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 5.519 5.519 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 5.519 5.519 -6.581 5.519 5.519 5.519 5.519 -6.581 3.073 11.266 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 3.073 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 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 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 75 74 78 152 70 179 75 70 176 60 78 74 60 52 152 81 68 154 205 206 68 81 63 176 149 179 73 61 112 195 197 56 198 202 249 193 45 61 204 55 47 174 154 112 45 67 180 167 151 H H H 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 C C H C C C C H H C H H H H H H H H H H 1.279 0.00 841 A 8.39 7.04 6.43 6.07 5.33 4.30 3.89 -3.75 3.58 3.11 2.85 2.76 2.51 -2.50 2.49 2.48 -2.20 2.16 1.99 1.98 -1.86 1.86 1.75 1.74 -1.72 1.68 1.67 1.48 1.37 1.35 1.32 1.32 -1.31 1.31 1.24 -1.24 1.21 1.20 1.19 1.14 1.11 1.09 1.01 1 1 2 2 2 1 2 2 2 1 2 1 2 2 2 1 2 2 1 1 2 1 2 2 2 2 2 1 1 1 1 2 2 1 7 2 1 1 1 2 7 2 1 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 P:z S S S S S S S P:x S S P:z S S S S S S S -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 5.519 3.073 -6.581 3.073 -6.581 3.073 5.519 3.073 -6.581 3.073 3.073 -6.581 -6.581 5.519 -6.581 3.073 3.073 5.519 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -6.581 1.678 5.519 -6.581 -6.581 -6.581 3.073 1.678 3.073 -6.581 1.00 1.00 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 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 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 1.00 1.00 1.00 0.00 0.00 0.00 1.00 68 79 79 63 68 63 72 201 66 66 141 47 71 205 47 141 64 139 139 129 201 72 129 145 199 148 106 71 145 137 87 137 200 62 5 191 106 50 148 104 9 62 59 H H H H H H H C H H H H H C H H H H H H C H H H C H H H H H H H C H W C H H H H W H H 1.343 0.00 842 A 5.70 4.40 3.52 -3.49 3.47 3.36 2.99 2.75 2.40 2.27 2.11 2.08 1.74 1.73 1.67 1.66 1.61 1.59 1.58 1.53 1.52 -1.52 -1.52 1.51 1.51 1.51 1.42 1.38 1.36 1.35 -1.32 -1.30 1.22 1.21 1.21 1.17 1.17 1.13 -1.11 1.09 1.01 -1.00 2 1 2 2 2 2 2 1 1 1 2 1 1 2 1 2 7 1 2 2 1 2 2 1 1 2 1 1 2 2 2 2 1 1 2 1 1 2 2 2 2 2 S S S P:x S S S S S S S S S S S S S S S S S P:z P:z S S S S S S S P:x P:x S S S S S S P:x S S P:x 3.073 -6.581 3.073 5.519 3.073 3.073 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 3.073 -6.581 3.073 1.678 -6.581 3.073 3.073 -6.581 5.519 5.519 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 5.519 5.519 -6.581 -6.581 3.073 -6.581 -6.581 3.073 5.519 3.073 3.073 5.519 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 1.00 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 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 0.00 0.00 185 185 112 253 45 180 149 45 138 112 171 149 106 113 180 106 2 155 138 110 88 253 237 171 86 77 77 186 43 82 205 247 93 108 155 113 131 44 239 86 181 219 H H H C H H H H H H H H H H H H W H H H H C C H H H H H H H C C H H H H H H C H H C 1.363 0.00 843 A 5.05 4.24 3.93 3.83 3.78 3.42 3.38 3.21 3.04 2.98 2.81 2.71 -2.55 2.46 2.39 2.39 2.35 -2.29 -2.08 -1.96 -1.96 1.93 1.77 1.70 1.69 1.66 1.64 1.52 -1.48 1.40 1.39 1.38 1.33 1.32 -1.28 1.27 1.27 1.24 -1.22 1.22 1.13 1.08 1.08 1.05 -1.04 1.01 1 2 2 1 2 1 2 2 1 1 1 2 2 2 2 2 1 2 2 2 2 2 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 3 2 1 2 1 2 2 1 S S S S S S S S S S S S P:z S S S S P:x P:x P:y S S S S S P:x S S P:y S S S S S P:z S S S S S S S P:x S P:z S -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 5.519 3.073 3.073 3.073 -6.581 5.519 5.519 5.519 3.073 3.073 -6.581 3.073 3.073 -5.048 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 3.073 11.266 3.073 -6.581 3.073 -5.048 3.073 5.519 -6.581 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 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 1.00 139 139 145 145 136 141 152 141 120 136 129 129 231 120 72 71 152 235 227 233 130 137 130 63 76 226 137 127 234 76 89 71 133 68 223 101 72 153 234 108 63 101 228 104 232 147 H H H H H H H H H H H H C H H H H C C C H H H H H C H H C H H H H H C H H H C H H H C H C H 1.373 0.00 844 A 7.26 5.75 5.50 4.97 4.28 3.63 3.41 -3.24 3.08 2.93 2.88 2.86 2.84 2.73 2.34 2.27 2.24 -2.10 2.09 -2.08 2.03 1.99 1.99 1.68 1.66 1.56 1.55 -1.49 1.48 1.47 1.42 1.37 1.31 1.30 1.26 1.22 -1.22 1.22 -1.09 1.08 1.04 1.03 1.01 1.00 1 2 2 1 1 2 2 2 1 2 2 7 2 1 2 2 1 2 2 2 1 2 2 1 6 1 1 2 1 1 1 2 7 2 1 2 2 1 2 1 1 2 2 1 S S S S S S S P:x S S S S S S S S S P:x S P:y S S S S S S S P:x S S P:x S S S S S P:z P:y P:x S S S S S -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 5.519 -6.581 3.073 3.073 1.678 3.073 -6.581 3.073 3.073 -6.581 5.519 3.073 5.519 -6.581 3.073 3.073 -6.581 -6.463 -6.581 -6.581 5.519 -6.581 -6.581 -5.048 3.073 1.678 3.073 -6.581 3.073 5.519 -5.048 5.519 -6.581 -6.581 3.073 3.073 -6.581 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 2.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 1.00 176 176 104 45 104 45 178 249 171 184 43 10 171 178 155 149 155 239 144 217 158 117 113 184 10 43 149 240 160 144 240 70 1 112 157 154 248 241 247 113 70 180 106 117 H H H H H H H C H H H W H H H H H C H C H H H H W H H C H H C H W H H H C C C H H H H H 1.464 0.00 845 A 4.28 3.99 3.52 3.49 2.84 2.74 2.46 2.35 2.33 2.22 2.08 2.05 1.96 1.96 1.93 1.91 1.83 1.83 -1.67 1.58 1.50 1.45 1.44 -1.44 -1.44 1.44 1.35 -1.29 -1.26 1.20 1.20 -1.16 1.15 1.15 1.13 -1.10 1.09 1.07 1.07 1.05 1.05 1.01 1 2 2 2 1 2 2 1 1 1 2 2 1 2 2 1 1 2 3 2 1 2 1 2 2 2 2 2 2 1 1 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 S S S P:x P:z S S P:x P:z S S P:z P:x S S P:z S S S S S S -6.581 3.073 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 3.073 -21.259 -6.581 -6.581 3.073 15.427 3.073 -6.581 3.073 -6.581 5.519 5.519 3.073 3.073 5.519 5.519 -6.581 -6.581 5.519 -5.048 -6.581 -6.581 5.519 3.073 3.073 3.073 -6.581 3.073 -6.581 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 2.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 178 178 81 184 186 104 163 163 81 184 181 72 175 175 187 104 68 71 187 186 181 149 77 219 253 44 112 252 201 149 72 232 193 137 108 250 155 70 113 155 77 174 H H H H H H H H H H H H H H N H H H N H H H H C C H H C C H H C C H H C H H H H H H 1.501 0.00 846 A 5.54 4.77 3.30 -2.88 2.85 2.43 2.26 2.22 2.07 2.05 1.97 1.95 -1.75 1.71 1.69 1.67 1.63 1.63 1.61 1.58 1.44 1.41 -1.40 -1.32 1.31 1.31 1.29 1.26 1.26 1.26 -1.19 -1.19 1.18 1.15 1.13 1.12 -1.09 -1.08 1.07 1.07 1.06 1.05 1.01 1.01 2 1 2 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 2 1 1 1 2 3 2 1 1 2 1 1 2 2 2 2 2 2 2 2 1 2 1 2 7 1 S S S P:x S S S S S S S S P:z S S S S S S P:x S S P:x S S S S S P:y S P:z P:x S S S S P:x P:x P:z S S S S S 3.073 -6.581 3.073 5.519 3.073 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 5.519 -6.581 3.073 3.073 3.073 -6.581 3.073 -5.048 -6.581 -6.581 5.519 15.427 3.073 -6.581 -6.581 -21.259 -5.048 -6.581 5.519 5.519 3.073 3.073 3.073 3.073 5.519 5.519 -5.048 3.073 -6.581 3.073 1.678 -6.581 0.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 1.00 1.00 2.00 0.67 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 1.00 152 152 76 238 179 141 130 176 76 125 130 141 238 179 81 73 43 120 114 224 148 108 228 189 132 50 185 189 223 81 234 249 176 71 72 154 219 200 225 111 153 185 10 114 H H H C H H H H H H H H C H H H H H H C H H C N H H H N C H C C H H H H C C C H H H W H 1.508 0.00 847 A 10.29 7.52 5.85 4.40 3.84 3.52 -3.38 -3.15 2.89 2.62 2.57 2.44 2.33 2.05 1.80 1.78 1.76 -1.73 -1.70 1.63 1.61 1.54 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222 152 148 207 143 H H H H H H C C H H H H H H H H H C C H H H H H C C H H C H H H H H C H H C C C C H H C H 1.521 0.00 848 A 13.29 12.78 5.27 4.37 3.92 -3.60 3.56 3.42 3.16 3.04 2.79 2.28 2.17 2.05 -2.02 1.73 -1.68 1.62 1.60 1.56 1.52 1.50 1.31 1.30 1.28 1.26 1.26 1.24 1.16 1.13 1.13 1.13 -1.12 1.10 -1.03 1.01 2 1 2 1 2 2 2 1 1 1 2 2 1 1 2 1 3 1 1 2 1 2 1 2 2 2 7 2 1 2 1 2 2 1 2 2 S S S S S P:x S S S S S S S P:x P:y S S S S S S S P:x S S S S S S S S S P:y S P:z S 3.073 -6.581 3.073 -6.581 3.073 5.519 3.073 -6.581 -6.581 -6.581 3.073 3.073 -6.581 -5.048 5.519 -6.581 11.266 -6.581 -6.581 3.073 -6.581 3.073 -5.048 -15.871 3.073 3.073 1.678 3.073 -6.581 3.073 -6.581 3.073 5.519 -6.581 5.519 3.073 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 2.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 77 77 66 66 185 205 62 62 59 185 72 46 67 205 205 68 201 153 54 153 72 43 197 201 68 54 5 70 167 67 46 73 197 43 200 154 H H H H H C H H H H H H H C C H C H H H H H C C H H W H H H H H C H C H 1.602 0.00 849 A 6.27 4.50 4.50 -3.87 3.22 2.70 2.39 2.32 2.31 2.31 2.16 2.12 2.09 2.09 2.07 1.98 1.85 1.84 1.72 -1.66 1.59 1.57 1.57 1.55 1.45 1.43 1.42 1.29 1.25 -1.24 -1.22 1.15 -1.10 -1.09 1.07 1.07 1.05 1.02 -1.02 1.00 1 2 1 2 2 2 1 1 2 2 2 2 2 2 1 1 1 1 7 2 6 1 7 2 2 1 1 1 2 7 2 2 2 2 2 2 1 2 2 2 S S S P:z S 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 S P:y S S P:y S S S S P:x S -6.581 3.073 -6.581 5.519 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 1.678 5.519 -6.463 -6.581 1.678 3.073 3.073 -6.581 -6.581 -6.581 3.073 1.678 5.519 3.073 3.073 5.519 3.073 3.073 -6.581 3.073 5.519 3.073 1.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 137 148 148 232 137 179 109 120 96 81 120 151 117 184 151 81 96 179 10 219 10 108 2 109 105 105 117 184 185 4 236 136 119 207 152 71 185 180 238 94 H H H C H H H H H H H H H H H H H H W C W H W H H H H H H W C H H C H H H H C H 1.634 0.00 850 A 3.34 3.12 3.00 2.86 2.75 2.48 2.37 2.36 2.35 2.21 2.02 1.91 1.82 1.64 1.59 1.57 -1.55 1.46 1.46 1.37 1.36 1.34 1.32 1.32 1.29 1.26 1.25 1.25 1.25 1.23 1.18 1.15 1.15 1.15 1.11 -1.10 1.09 1.05 -1.05 1.05 1.04 1.03 1.01 -1.01 2 1 2 1 1 2 1 1 2 2 2 1 2 1 2 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 7 1 1 2 2 2 1 2 6 1 1 2 2 S S S S P:z S S P:x 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 P:y P:y S S P:y S S S S P:z 3.073 -6.581 3.073 -6.581 -5.048 3.073 -6.581 -5.048 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 5.519 -6.581 -6.581 -6.581 3.073 3.073 -7.353 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -5.048 3.073 1.678 -6.581 -6.581 5.519 5.519 3.073 -6.581 5.519 -6.463 -6.581 -6.581 3.073 5.519 0.00 1.00 0.00 1.00 0.67 0.00 1.00 0.67 0.00 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 1.00 1.00 0.00 1.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 2.00 1.00 1.00 0.00 0.00 149 88 139 149 209 110 86 207 180 179 86 139 88 90 94 122 237 110 180 185 143 154 188 87 174 45 91 154 143 224 128 2 89 179 221 209 116 121 217 2 116 94 145 248 H H H H C H H C H H H H H H H H C H H H H H N H H H H H H C H W H H C C H H C W H H H C 1.667 0.00 851 A -4.13 4.10 3.26 2.99 2.95 2.86 2.84 2.32 2.29 2.23 2.09 2.06 1.96 -1.94 1.93 1.92 1.85 1.84 1.82 1.80 1.71 1.68 1.62 1.61 1.54 1.52 1.50 -1.37 1.37 -1.34 -1.32 1.26 1.21 1.18 1.17 1.17 1.16 1.13 1.12 1.10 1.05 -1.05 1.05 1.05 2 2 1 2 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 2 2 1 2 2 1 2 2 2 2 1 1 2 2 2 P:x S S S S S S S S S S S S P:y S S S S S S S S S S P:x S S P:z S P:y P:x S S S S S S S S S S P:z S S 5.519 3.073 -6.581 3.073 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 -6.581 -6.581 3.073 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 -5.048 3.073 -6.581 5.519 -6.581 5.519 5.519 -6.581 3.073 3.073 -6.581 3.073 3.073 3.073 3.073 -6.581 -6.581 5.519 3.073 3.073 0.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.67 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 0.00 1.00 1.00 0.00 0.00 0.00 219 43 159 179 46 107 174 43 108 168 107 185 145 253 179 46 104 104 84 154 80 108 159 154 207 174 45 248 162 250 241 92 117 113 106 162 116 183 106 68 145 213 80 144 C H H H H H H H H H H H H C H H H H H H H H H H C H H C H C C H H H H H H H H H H C H H 1.703 0.00 852 A 4.73 4.02 3.30 3.12 2.69 2.54 2.32 2.20 2.20 -2.17 2.15 2.00 -2.00 1.78 1.76 1.72 1.65 1.62 1.59 1.57 1.56 1.54 1.45 1.43 1.37 -1.35 -1.32 -1.31 1.27 1.26 1.26 1.19 1.17 -1.12 1.07 1.05 7 2 6 1 1 2 1 2 1 2 1 2 2 1 1 1 2 2 1 1 2 2 2 1 2 3 2 2 1 2 2 1 1 2 1 1 S S S S S S S S S P:y P:x S P:x P:y S S S S S S S S S S S S P:z P:z S S S S S P:z S S 1.678 3.073 -6.463 -6.581 -6.581 3.073 -6.581 3.073 -6.581 5.519 -5.048 3.073 5.519 -5.048 -6.581 -6.581 -21.259 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 15.427 5.519 5.519 -6.581 3.073 3.073 -6.581 -6.581 5.519 -6.581 -6.581 0.00 0.00 2.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 0.00 0.00 0.67 1.00 1.00 2.00 0.00 1.00 1.00 0.00 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 10 151 10 151 145 145 96 96 176 237 226 180 254 223 46 100 189 109 137 109 46 116 179 169 43 189 232 222 101 137 176 116 180 213 83 43 W H W H H H H H H C C H C C H H N H H H H H H H H N C C H H H H H C H H 1.717 0.00 853 A 4.08 3.16 2.78 2.60 2.11 2.11 2.08 2.05 2.00 -1.92 -1.82 1.64 1.58 -1.54 1.51 1.49 1.48 1.46 1.45 1.29 1.26 -1.22 1.17 1.16 1.11 1.04 1.04 1.03 1.02 -1.02 1.02 1.02 1 2 1 1 1 2 1 2 2 2 3 1 1 2 2 1 1 2 2 1 1 3 1 2 2 2 1 1 2 2 2 1 S S S P:x P:y S S S S P:z S S S P:x S S P:y S S S S S S S S S S S S P:z S S -6.581 3.073 -6.581 -5.048 -5.048 -21.259 -6.581 3.073 3.073 5.519 15.427 -6.581 -6.581 5.519 3.073 -6.581 -5.048 3.073 3.073 -6.581 -6.581 15.427 -6.581 3.073 -21.259 3.073 -6.581 -6.581 3.073 5.519 3.073 -6.581 1.00 0.00 1.00 0.67 0.67 2.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 1.00 0.00 2.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 182 182 137 240 241 187 176 169 137 232 187 185 169 249 81 79 192 163 175 163 175 190 160 178 190 43 81 153 71 238 153 178 H H H C C N H H H C N H H C H H C H H H H N H H N H H H H C H H 1.750 0.00 854 A 3.27 2.68 2.51 2.32 2.06 2.04 1.97 1.86 1.83 1.82 1.70 1.69 1.64 1.61 -1.60 1.57 1.55 1.55 1.53 1.51 1.50 -1.49 1.45 1.44 1.44 1.40 1.38 1.38 1.26 1.22 1.19 1.15 1.14 1.12 -1.12 1.05 1.04 1.00 2 1 2 1 1 2 1 1 2 2 1 2 1 1 2 1 1 2 2 2 1 2 2 1 2 1 1 1 1 1 2 2 1 1 2 1 2 2 S 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 S S S S S S S S P:x S S S 3.073 -6.581 3.073 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 -6.581 3.073 3.073 3.073 -6.581 5.519 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 -6.581 -6.581 5.519 -6.581 3.073 -21.259 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 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 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 2.00 72 176 71 101 72 43 49 68 176 185 96 162 162 133 219 79 108 96 68 101 148 213 108 91 148 71 99 122 77 137 47 137 185 43 205 98 178 187 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 H H H H H C H H N 1.763 0.00 855 A 7.57 4.57 3.25 2.94 2.81 2.65 2.43 2.38 2.30 2.09 2.03 2.00 1.81 -1.76 1.73 1.69 -1.66 1.66 1.62 1.60 -1.58 -1.53 1.48 1.45 1.45 1.40 1.39 1.35 1.34 1.19 1.18 1.17 1.15 1.12 1.10 1.07 -1.02 2 1 2 2 2 1 1 1 1 2 1 1 1 2 2 2 2 2 1 1 2 3 1 2 2 2 2 1 2 1 1 2 1 2 1 1 2 S S S S S S S S S S S S P:y P:x S S P:z S S S P:z S S S S S S P:z S S S S S S S S P:z 3.073 -6.581 3.073 3.073 3.073 -6.581 -6.581 -6.581 -6.581 -21.259 -6.581 -6.581 -5.048 5.519 3.073 3.073 5.519 3.073 -6.581 -6.581 5.519 15.427 -6.581 3.073 3.073 3.073 3.073 -5.048 3.073 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 5.519 0.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 0.67 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 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 0.00 184 184 179 162 46 137 179 46 148 190 165 162 242 252 148 72 201 71 67 106 232 190 163 47 137 165 175 240 106 47 109 178 68 182 71 49 192 H H H H H H H H H N H H C C H H C H H H C N H H H H H C H H H H H H H H C 1.797 0.00 856 A 6.17 4.68 2.64 2.60 2.31 2.17 2.15 2.09 2.09 2.05 2.05 2.01 1.98 1.92 1.91 1.85 1.76 1.75 1.73 1.71 1.69 1.68 1.67 1.66 1.63 1.61 1.57 1.56 1.52 1.47 1.43 1.37 -1.33 -1.30 1.21 1.21 1.18 -1.15 1.12 1.11 -1.09 1.08 1.06 1.05 1.03 1.01 1.01 2 1 1 1 1 2 1 1 2 2 1 2 2 1 1 2 2 1 1 2 2 2 1 2 1 2 1 1 1 2 1 1 2 2 1 2 1 2 2 1 2 1 2 1 1 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 S S S S S S S P:y P:z S S S P:z S S P:y S S S S S S 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 5.519 5.519 -6.581 3.073 -6.581 5.519 3.073 -6.581 5.519 -6.581 3.073 -6.581 -6.581 -6.581 3.073 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 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 1.00 1.00 1.00 0.00 81 81 122 151 157 71 60 133 75 145 47 112 151 75 45 142 74 142 154 154 47 133 145 72 185 132 71 112 59 116 90 176 253 238 132 65 179 203 60 74 215 54 179 55 116 65 77 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 H H H H H H H C C H H H C H H C H H H H H H 1.839 0.00 857 A 8.17 -7.16 6.67 4.49 4.06 3.74 3.32 3.26 3.05 2.60 2.58 2.40 2.33 2.19 2.15 2.15 2.14 2.11 2.03 -1.98 1.69 -1.64 -1.55 1.48 -1.47 -1.46 1.42 -1.39 1.35 1.31 1.30 1.24 -1.15 1.11 -1.10 1.10 1.05 1.00 1 2 1 1 2 1 2 2 1 2 2 1 2 2 1 2 1 1 1 2 1 2 2 2 2 2 2 2 1 2 1 1 2 7 1 1 2 2 S P:z S S S S S S S S S S S S S S S S S S S S P:x S P:y P:z S P:y P:y P:z S S P:x S S S S S -6.581 5.519 -6.581 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 3.073 5.519 5.519 3.073 5.519 -5.048 5.519 -6.581 -6.581 5.519 1.678 -6.581 -6.581 3.073 3.073 1.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.67 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 67 201 68 74 67 175 72 74 185 185 81 47 47 55 52 68 81 55 72 53 157 48 201 54 201 203 175 253 192 205 54 50 204 1 53 56 62 80 H C H H H H H H H H H H H H H H H H H H H H C H C C H C C C H H C W H H H H 1.876 0.00 858 A 4.89 3.27 3.25 -2.92 2.89 2.77 2.65 2.59 2.53 2.11 2.09 -2.07 2.04 -1.92 1.81 1.76 1.73 1.71 1.68 1.67 1.59 1.54 1.51 1.38 1.36 -1.35 1.33 -1.28 1.25 1.24 1.24 1.23 1.22 1.15 -1.13 1.12 1.08 -1.08 -1.02 -1.02 1 1 2 2 1 1 7 1 1 6 2 2 2 2 2 1 2 1 1 2 1 1 1 1 1 2 2 2 1 2 2 1 1 1 2 1 2 2 2 2 S S S P:y S S S S S S S P:x S P:y S S S S S S P:y S S S P:x P:x S P:y S S S P:y S S P:x S S P:y P:x P:y -6.581 -6.581 3.073 5.519 -6.581 -6.581 1.678 -6.581 -6.581 -6.463 3.073 5.519 3.073 5.519 3.073 -6.581 3.073 -6.581 -6.581 3.073 -5.048 -6.581 -6.581 -6.581 -5.048 5.519 3.073 5.519 -6.581 3.073 3.073 -5.048 -6.581 -6.581 5.519 -6.581 3.073 5.519 5.519 5.519 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.67 0.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 147 106 147 236 175 176 9 122 121 9 181 249 106 218 109 184 136 93 109 184 224 104 181 145 226 235 113 224 146 104 176 223 131 101 224 136 175 249 212 219 H H H C H H W H H W H C H C H H H H H H C H H H C C H C H H H C H H C H H C C C 1.892 0.00 859 A 8.25 5.86 -4.78 4.47 4.00 3.74 2.76 2.67 -2.65 2.34 2.32 2.24 2.23 1.96 -1.94 1.87 -1.85 1.80 1.76 1.74 1.64 1.62 1.62 1.61 1.58 1.55 1.51 1.50 1.49 -1.43 1.41 -1.38 1.37 1.31 1.23 1.15 1.12 1.10 1.09 1.07 1.06 1.05 1.02 1 1 2 2 2 1 2 2 2 1 2 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 6 7 1 1 1 1 1 1 S S P:x S S S S S P:z S S S S S P:z S P:y S S P:z P:y S S S S S S S S P:y S P:y P:z P:y S S S S S S S S S -6.581 -6.581 5.519 3.073 3.073 -6.581 3.073 3.073 5.519 -6.581 3.073 -6.581 3.073 -6.581 5.519 -6.581 5.519 -6.581 3.073 -5.048 -5.048 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 5.519 -5.048 -5.048 -6.581 -6.463 1.678 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 1.00 1.00 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 0.67 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 0.67 1.00 2.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 79 67 205 79 67 50 112 63 201 77 139 63 184 112 205 73 236 184 73 205 193 47 148 47 147 52 51 139 59 192 175 193 201 192 68 9 9 78 76 45 146 136 90 H H C H H H H H C H H H H H C H C H H C C H H H H H H H H C H C C C H W W H H H H H H 1.908 0.00 860 A 8.03 4.92 4.37 -3.73 -3.70 3.42 3.22 2.94 2.87 2.78 2.76 2.62 2.50 2.03 1.99 1.91 1.90 1.90 1.72 1.70 -1.60 -1.59 -1.55 1.51 1.47 1.47 1.31 -1.31 1.30 1.28 1.26 1.23 1.13 -1.09 1.06 1.05 1.04 -1.03 1 1 2 2 2 1 1 1 1 1 1 1 2 2 2 1 2 1 2 7 2 2 2 1 2 1 2 2 2 2 2 6 1 2 1 1 1 2 S S S P:x P:x S S S S S S S S S S P:y S S S S P:z P:y P:z S S P:x S P:x S S S S S P:y P:z S S P:x -6.581 -6.581 3.073 5.519 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 3.073 -5.048 3.073 -6.581 3.073 1.678 5.519 5.519 5.519 -6.581 3.073 -5.048 3.073 5.519 3.073 3.073 3.073 -6.463 -6.581 5.519 -5.048 -6.581 -6.581 5.519 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.67 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 2.00 1.00 0.00 0.67 1.00 1.00 0.00 175 121 175 249 238 152 154 176 146 67 77 46 46 179 77 224 152 179 67 10 249 249 236 151 142 249 121 254 154 146 141 10 79 224 225 174 61 205 H H H C C H H H H H H H H H H C H H H W C C C H H C H C H H H W H C C H H C 1.943 0.00 861 A 5.12 5.00 3.90 3.78 3.35 2.86 2.49 2.32 -2.19 2.16 2.03 1.94 1.87 -1.83 1.82 1.80 1.78 1.77 -1.65 -1.62 1.60 1.57 1.53 1.52 1.50 1.42 1.40 -1.40 1.37 -1.35 1.32 1.27 1.19 1.17 1.15 1.11 1.10 -1.04 1.00 1 2 2 1 1 2 1 1 2 1 2 1 2 2 7 1 2 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 2 2 2 6 S S S S S S S S P:x S S S S P:y S S S S P:z P:x S S S S S S S P:x S P:z S S S S S S S P:z S -6.581 3.073 3.073 -6.581 -6.581 3.073 -6.581 -6.581 5.519 -6.581 3.073 -6.581 3.073 5.519 1.678 -6.581 3.073 -6.581 5.519 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 3.073 5.519 -6.581 -6.581 -6.581 3.073 3.073 3.073 3.073 5.519 -6.463 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 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 2.00 145 145 107 107 84 154 94 147 235 138 171 171 147 236 9 154 76 67 201 231 49 143 76 135 105 136 128 219 105 235 129 71 68 94 71 181 143 212 9 H H H H H H H H C H H H H C W H H H C C H H H H H H H C H C H H H H H H H C W 1.968 0.00 862 A 5.59 5.03 -4.92 4.24 3.95 3.67 -3.43 3.34 2.37 -2.14 1.97 1.93 1.93 1.92 1.89 1.87 1.87 1.81 1.67 -1.65 1.59 1.53 1.46 1.43 1.42 1.42 1.36 1.32 1.29 1.24 1.24 -1.18 1.13 1.13 1.13 1.07 1.02 1.01 -1.01 1 1 2 2 1 1 2 1 1 2 2 2 6 6 2 2 1 7 1 2 1 2 1 1 2 7 1 1 1 2 2 2 2 2 1 1 2 1 2 S S P:y S S S P:z S S P:z S S S S S S S S S P:x S S P:x S S S S S S P:y S P:y S S S P:y S S P:x -6.581 -6.581 5.519 3.073 -6.581 -6.581 5.519 -6.581 -6.581 5.519 3.073 3.073 -6.463 -6.463 3.073 3.073 -6.581 1.678 -6.581 5.519 -6.581 3.073 -5.048 -6.581 3.073 1.678 -6.581 -6.581 -6.581 5.519 3.073 5.519 3.073 3.073 -6.581 -5.048 3.073 -6.581 5.519 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 2.00 2.00 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 148 146 236 139 139 79 236 147 109 205 109 79 10 9 146 112 51 9 77 219 101 101 224 108 147 10 112 45 124 232 145 233 148 151 107 236 107 116 205 H H C H H H C H H C H H W W H H H W H C H H C H H W H H H C H C H H H C H H C 1.999 0.00 863 A 3.97 3.40 3.23 2.71 2.63 2.59 2.35 2.32 2.19 2.10 1.99 1.93 1.91 1.89 -1.88 -1.83 1.80 1.72 1.70 1.66 1.63 1.62 1.55 1.33 1.32 1.27 1.25 1.25 1.24 1.23 1.20 1.17 1.15 1.15 1.10 -1.08 1.06 1.05 1.05 1.03 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 2 1 2 2 1 2 1 1 2 2 2 1 1 2 1 2 7 2 2 2 1 2 S S S S S S S S S S S S S S P:x P:z S S S S S S S S S S S S S S S S S S S P:y S S S S -6.581 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 5.519 5.519 -6.581 3.073 3.073 -6.581 3.073 3.073 -6.581 3.073 -6.581 -6.581 3.073 3.073 3.073 -6.581 -6.581 3.073 -6.581 3.073 1.678 5.519 3.073 3.073 -6.581 3.073 1.00 1.00 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 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 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 100 138 160 181 175 181 147 154 55 158 101 87 107 45 251 232 154 175 147 131 101 76 83 171 107 149 55 138 109 122 105 113 171 149 8 236 45 73 129 83 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 H H H H H H W C H H H H 2.021 0.00 864 A 4.06 3.83 3.57 -3.44 3.06 2.99 2.48 2.46 -2.36 2.29 -2.28 2.26 2.08 2.03 1.97 1.97 1.91 1.82 -1.81 1.77 1.71 1.64 1.64 -1.60 1.57 1.56 -1.51 1.49 -1.47 1.46 1.44 1.43 1.38 1.29 1.27 -1.25 1.24 1.24 1.22 1.20 1.19 1.16 1.15 1.12 1.09 1.08 1.08 1.08 1.07 1.06 1.03 2 1 1 2 1 1 1 1 2 1 2 1 2 2 6 1 2 2 2 1 1 2 1 2 2 1 2 2 2 2 2 7 1 2 1 2 1 1 1 2 1 2 1 1 6 1 2 2 2 2 1 S S S P:x S S S S P:x S P:x S S S S S S S P:y S S S S P:x S S P:y S P:z S S S S S S P:y S S S S S S S S S S S S S S S 3.073 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 5.519 -6.581 3.073 3.073 -6.463 -6.581 3.073 3.073 5.519 -6.581 -6.581 3.073 -6.581 5.519 3.073 -6.581 5.519 3.073 5.519 3.073 3.073 1.678 -6.581 3.073 -6.581 5.519 -6.581 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 -6.463 -6.581 3.073 3.073 3.073 3.073 -6.581 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 2.00 1.00 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 0.00 0.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.00 82 61 82 198 50 62 157 185 204 148 206 75 76 185 3 154 75 62 253 45 44 77 69 238 154 67 193 44 254 63 148 3 52 145 76 206 63 145 168 67 78 50 121 133 4 138 61 72 78 45 81 H H H C H H H H C H C H H H W H H H C H H H H C H H C H C H H W H H H C H H H H H H H H W H H H H H H 2.046 0.00 865 A 5.08 -4.74 3.99 3.42 3.30 3.29 2.99 2.96 2.90 2.75 2.59 -2.37 2.36 2.34 2.25 2.10 2.06 -1.98 -1.83 1.83 1.74 1.73 1.67 -1.62 1.56 1.53 1.41 1.39 -1.37 1.35 1.29 1.29 -1.29 -1.27 1.21 1.16 -1.13 1.12 1.11 1.10 -1.09 1.08 1.07 -1.06 -1.04 2 2 1 1 2 1 1 1 1 1 2 2 1 7 1 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 1 2 2 2 1 1 2 7 1 1 2 1 1 2 2 S P:z S S S S S S S S S P:y S S S S S P:x P:z S S S P:z P:x S S S S P:y S S S P:z P:x S S P:y S S S P:y S S P:x P:y 3.073 5.519 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -6.581 1.678 -6.581 -6.581 -6.581 5.519 5.519 -6.581 -6.581 3.073 5.519 5.519 3.073 3.073 3.073 3.073 5.519 3.073 -6.581 3.073 5.519 5.519 -6.581 -6.581 5.519 1.678 -6.581 -6.581 5.519 -6.581 -6.581 5.519 5.519 0.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 113 253 186 113 43 185 182 43 179 45 179 253 60 9 107 157 147 221 252 87 171 45 249 219 186 182 171 107 252 147 100 184 251 238 108 152 197 6 154 184 215 62 52 254 236 H C H H H H H H H H H C H W H H H C C H H H C C H H H H C H H H C C H H C W H H C H H C C 2.081 0.00 866 A 5.74 4.75 4.57 -3.90 -3.53 3.05 2.98 2.90 2.90 -2.56 2.51 2.47 2.31 1.98 1.88 1.70 1.68 1.66 1.57 1.39 1.38 1.36 1.36 1.31 1.29 -1.28 1.24 1.23 1.23 1.22 1.21 1.19 1.17 1.17 1.11 -1.08 1.05 1.04 1.02 -1.02 1 1 1 2 2 1 1 2 1 2 2 1 1 7 1 1 1 6 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 2 S S S P:x P:z P:y S S S P:x S S S S S P:z S S S S S S S S S P:y S S S S S S P:x P:z P:z P:x S S S P:z -6.581 -6.581 -6.581 5.519 5.519 -5.048 -6.581 3.073 -6.581 5.519 3.073 -6.581 -6.581 1.678 -6.581 -5.048 -6.581 -6.463 -6.581 -6.581 3.073 -6.581 3.073 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 5.519 -5.048 -7.353 5.519 -6.581 -6.581 3.073 5.519 1.00 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 2.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 121 146 152 238 236 224 132 116 116 229 152 131 153 9 147 236 148 9 150 128 43 125 147 90 179 224 175 43 127 154 179 139 230 225 189 254 59 65 65 222 H H H C C C H H H C H H H W H C H W H H H H H H H C H H H H H H C C N C H H H C 2.110 0.00 867 A 6.25 6.00 5.90 -4.22 3.74 3.47 3.23 2.81 2.75 2.66 2.57 -2.32 2.21 2.19 2.18 1.92 1.91 1.84 -1.82 1.81 1.77 1.68 1.66 1.66 -1.61 1.53 1.50 1.49 -1.48 1.45 -1.40 -1.37 1.36 1.34 -1.32 1.25 1.25 1.10 1.08 1 2 1 2 2 6 7 1 1 1 1 2 1 1 1 2 1 1 2 1 1 7 2 1 2 2 1 1 2 2 2 2 2 2 2 1 1 2 2 S S S P:x S S S S S S S P:y S S S S S S P:y P:z S S S S P:y S S S S S P:x P:x S S P:x S S S S -6.581 3.073 -6.581 5.519 3.073 -6.463 1.678 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 5.519 -5.048 -6.581 1.678 3.073 -6.581 5.519 3.073 -6.581 -6.581 3.073 3.073 5.519 5.519 3.073 3.073 5.519 -6.581 -6.581 3.073 3.073 1.00 0.00 1.00 0.00 0.00 2.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 0.00 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 43 43 182 254 182 9 9 185 168 171 49 253 167 169 81 181 175 45 206 253 152 10 171 46 252 178 181 160 168 162 245 238 81 175 246 71 67 152 71 H H H C H W W H H H H C H H H H H H C C H W H H C H H H H H C C H H C H H H H 2.147 0.00 868 A 4.42 3.62 3.33 -3.20 2.49 2.46 2.43 2.26 -2.13 1.91 1.88 1.87 1.86 1.85 1.81 1.71 1.52 1.52 1.45 1.45 1.40 1.39 1.30 1.27 1.26 1.26 1.25 1.20 1.20 1.17 1.16 1.15 1.15 1.13 1.13 1.06 -1.06 1.04 1.03 -1.02 1.00 1 1 1 2 1 2 1 1 2 1 2 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 3 3 2 1 3 1 2 3 2 2 6 S S S P:x S S S P:z P:z S S S S S S P:x S S P:x S S S P:x S S S S S S S D:z2 D:xz S S D:z2 S P:x D:z2 S P:z S -6.581 -6.581 -6.581 5.519 -6.581 3.073 -6.581 -5.048 5.519 -6.581 3.073 3.073 -6.581 3.073 3.073 -5.048 -6.581 3.073 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 3.073 3.073 -6.581 -6.581 -4.382 -4.382 3.073 -6.581 -4.382 -6.581 5.519 -4.382 3.073 5.519 -6.463 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.80 0.80 0.00 1.00 0.80 1.00 0.00 0.80 0.00 0.00 2.00 77 79 151 205 62 151 76 191 205 51 63 79 63 76 184 201 122 62 191 58 53 130 205 141 184 109 141 133 67 133 10 2 43 43 9 169 206 4 132 230 3 H H H C H H H C C H H H H H H C H H C H H H C H H H H H H H W W H H W H C W H C W 2.187 0.00 869 A 10.21 7.48 5.87 3.54 3.38 2.95 -2.89 2.81 -2.08 -1.77 -1.74 1.73 1.69 -1.55 1.52 1.42 1.40 -1.39 -1.38 1.35 1.34 1.34 1.31 1.31 1.28 1.25 1.22 -1.12 -1.09 1.07 1.07 1.04 1.04 1.04 1.04 1.02 1.01 1.00 2 1 1 1 1 1 2 1 2 2 2 2 2 2 1 2 1 2 2 1 7 1 1 1 2 1 2 2 2 1 2 2 1 2 1 2 1 2 S S S S S S P:y P:y P:y P:x P:z S S P:x S S S P:x S S S S S S S S P:y P:y P:x S S S S S S S S P:x 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -5.048 5.519 5.519 5.519 3.073 3.073 5.519 -6.581 3.073 -6.581 5.519 3.073 -6.581 1.678 -6.581 -6.581 -6.581 3.073 -6.581 5.519 5.519 5.519 -6.581 3.073 3.073 -6.581 3.073 -6.581 3.073 -6.581 5.519 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 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 1.00 0.00 1.00 0.00 113 113 83 104 84 133 207 207 217 221 221 107 133 217 138 103 158 220 83 110 6 146 139 100 76 91 213 209 251 180 183 171 183 180 107 139 136 219 H H H H H H C C C C C H H C H H H C H H W H H H H H C C C H H H H H H H H C 2.223 0.00 870 A 13.04 -7.37 4.34 -3.55 3.01 2.80 2.78 2.73 2.64 2.64 2.43 2.40 2.31 2.29 2.23 1.89 1.84 1.82 1.59 1.57 1.57 1.50 1.34 1.28 -1.27 1.26 1.22 -1.22 1.21 1.20 1.18 1.18 1.18 1.17 1.17 1.14 1.12 -1.12 -1.06 1.06 -1.05 -1.04 1.04 1 2 1 2 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 2 2 2 1 2 1 1 1 2 2 1 2 2 1 S P:y S P:y S S S S S S S S S S P:y P:y S S P:z P:y S P:x S S P:z S P:y P:x P:x S S S S S S S S P:x P:x P:y P:x P:z P:x -6.581 5.519 -6.581 5.519 3.073 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 3.073 -5.048 5.519 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 3.073 -6.581 5.519 -21.259 -5.048 5.519 -5.048 3.073 3.073 3.073 -6.581 3.073 -6.581 -6.581 -6.581 5.519 5.519 -5.048 5.519 5.519 -5.048 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 1.00 0.67 0.67 1.00 0.67 0.00 1.00 0.00 2.00 0.67 0.00 0.67 0.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 0.00 0.67 99 215 148 236 113 147 107 113 120 111 105 83 99 111 215 219 107 146 225 236 132 226 140 85 223 188 223 221 209 84 147 116 127 132 119 123 140 218 220 208 229 236 207 H C H C H H H H H H H H H H C C H H C C H C H H C N C C C H H H H H H H H C C C C C C 2.258 0.00 871 A 3.56 3.50 2.85 2.74 2.52 2.39 2.24 2.20 -2.19 2.16 2.11 2.05 1.79 1.64 1.53 1.45 1.35 1.30 1.27 1.25 1.24 1.22 -1.21 1.20 -1.19 1.19 1.17 1.17 -1.16 1.16 1.15 1.09 1.09 1.08 1.07 1.01 1 2 7 1 1 1 1 2 2 2 1 1 1 1 2 7 6 2 2 2 1 1 2 1 3 1 7 1 2 1 1 2 1 1 2 1 S S S S S S S S P:y S S S S S S S S P:y S S S S P:z S S P:z S S P:x S S S P:z S S S -6.581 3.073 1.678 -6.581 -6.581 -6.581 -6.581 3.073 5.519 3.073 -6.581 -6.581 -6.581 -6.581 3.073 1.678 -6.463 5.519 3.073 3.073 -6.581 -6.581 5.519 -6.581 11.266 -5.048 1.678 -6.581 5.519 -6.581 -6.581 3.073 -5.048 -6.581 3.073 -6.581 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 0.00 0.67 1.00 0.00 1.00 151 151 5 107 136 141 148 107 237 113 125 120 113 52 141 9 5 238 140 111 111 129 226 140 234 225 2 146 219 132 83 72 224 71 114 84 H H W H H H H H C H H H H H H W W C H H H H C H C C W H C H H H C H H H 2.301 0.00 872 A 5.36 3.94 3.47 3.29 -2.74 2.66 2.58 2.49 -2.30 2.28 1.94 1.93 1.88 1.77 1.63 1.57 1.45 -1.43 1.41 1.39 1.38 1.36 1.34 1.31 1.25 -1.23 1.23 1.18 1.16 1.13 1.13 1.12 -1.12 1.10 1.07 1.06 1.04 1.04 1.03 1.01 1.01 1 1 1 2 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 3 1 2 1 2 2 1 2 1 2 2 1 2 7 1 2 2 1 2 2 3 S S S S P:y S S S P:y S S S S S S S S P:z S S D:z2 S S S S P:x S S S S S S S S S P:y S S S S D:z2 -6.581 -6.581 -6.581 3.073 5.519 3.073 -6.581 -6.581 5.519 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -4.382 -6.581 3.073 -6.581 3.073 5.519 -6.581 3.073 -6.581 3.073 3.073 -6.581 3.073 1.678 -6.581 5.519 3.073 -6.581 3.073 3.073 -4.382 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.80 1.00 0.00 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 0.00 0.00 0.80 45 157 54 184 206 45 80 184 253 74 54 55 63 81 46 49 185 240 70 62 10 169 139 73 73 253 139 80 167 46 183 82 168 10 178 245 74 59 70 81 9 H H H H C H H H C H H H H H H H H C H H W H H H H C H H H H H H H W H C H H H H W 2.315 0.00 873 A 3.53 3.47 3.37 3.23 3.06 3.01 2.89 2.30 2.16 2.00 -1.95 1.84 1.75 1.67 1.62 1.60 -1.57 1.54 -1.54 1.51 1.44 1.43 1.39 -1.34 -1.33 1.33 -1.31 -1.29 1.28 1.22 1.19 1.18 -1.16 1.13 1.13 1.11 -1.10 1.10 -1.07 1.06 1.06 1 2 1 1 1 1 1 1 1 2 2 1 7 1 1 1 2 1 2 1 1 1 2 2 2 2 2 2 1 2 1 1 2 2 1 1 2 1 2 7 2 S S P:x S P:x S S S S S P:y P:z S S S S P:y S S P:x S S S P:y P:x S P:y P:x S S S S P:x S S P:x P:x S P:x S S -6.581 3.073 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -5.048 1.678 -6.581 -6.581 -6.581 5.519 -6.581 3.073 -5.048 -6.581 -6.581 3.073 5.519 5.519 3.073 5.519 8.878 -6.581 3.073 -6.581 -6.581 5.519 3.073 -6.581 -5.048 5.519 -6.581 5.519 1.678 3.073 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 0.00 0.67 0.00 1.00 1.00 1.00 0.00 1.00 0.00 0.67 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 0.67 0.00 1.00 0.00 0.00 0.00 167 139 188 139 207 100 104 145 129 113 220 209 1 60 159 112 215 113 90 209 99 182 145 233 221 104 217 188 101 101 160 90 235 81 92 217 203 103 241 9 72 H H N H C H H H H H C C W H H H C H H C H H H C C H C N H H H H C H H C C H C W H 2.340 0.00 874 A 3.85 3.46 3.43 -3.13 3.06 2.94 2.69 2.38 2.25 2.22 2.17 2.07 2.03 -1.91 1.88 1.64 -1.59 1.58 1.57 -1.55 1.52 -1.47 1.47 1.44 1.42 1.41 -1.30 1.27 1.25 -1.21 1.19 1.19 1.15 1.11 1.11 1.08 -1.07 1.03 1.02 1.00 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 2 2 1 1 2 2 2 2 1 1 1 2 2 1 2 1 1 2 2 1 2 2 1 2 1 S S S P:x S S S S S S S S S P:y S S P:x S S P:y S P:y S S S S P:x S S P:y S P:y S S S S P:x P:y S S -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 3.073 3.073 5.519 -6.581 3.073 5.519 -6.581 -6.581 5.519 3.073 5.519 3.073 -6.581 -6.581 -6.581 5.519 3.073 -6.581 5.519 -6.581 -5.048 3.073 3.073 -6.581 3.073 5.519 -5.048 3.073 -6.581 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 0.00 0.00 0.67 0.00 1.00 105 147 145 218 106 144 107 141 116 100 120 144 141 236 127 145 235 179 129 218 103 235 147 114 180 116 251 105 171 219 86 208 179 117 130 171 219 218 96 109 H H H C H H H H H H H H H C H H C H H C H C H H H H C H H C H C H H H H C C H H 2.371 0.00 875 A 4.29 3.74 3.73 3.48 2.84 -2.77 2.75 2.50 2.50 2.31 2.23 1.85 1.73 -1.68 1.63 1.59 1.58 1.55 1.54 -1.52 -1.52 1.44 1.44 1.39 1.34 1.32 1.29 -1.28 1.27 -1.27 1.23 1.22 1.19 -1.14 1.13 1.09 1.07 1.06 1.05 1.02 1.01 1.01 -1.01 1.00 1 1 7 6 2 2 2 1 1 7 1 1 2 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 2 2 1 1 2 2 S S S S S P:y S S S S S S S P:y S S S S S P:y P:x S S S S S S P:z S P:z S S S P:y S P:z S S S S P:y S P:x S -6.581 -6.581 1.678 -6.463 3.073 5.519 3.073 -6.581 -6.581 1.678 -6.581 -6.581 3.073 5.519 -6.581 -6.581 3.073 -6.581 -6.581 5.519 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 5.519 3.073 -6.581 -6.581 5.519 -6.581 -5.048 -6.581 -6.581 3.073 3.073 -5.048 -6.581 5.519 3.073 1.00 1.00 0.00 2.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 151 100 1 1 151 220 72 149 72 9 112 167 113 237 110 101 54 113 124 215 203 129 138 52 173 60 116 237 78 232 154 159 54 233 154 237 137 104 173 100 208 133 241 116 H H W W H C H H H W H H H C H H H H H C C H H H H H H C H C H H H C H C H H H H C H C H 2.416 0.00 876 A 5.00 -3.39 3.19 2.68 2.62 1.96 1.96 1.84 1.82 1.80 1.78 1.75 -1.72 1.71 1.68 -1.66 1.66 1.62 1.44 1.44 1.40 1.27 1.27 1.25 1.21 1.21 1.19 1.10 1.09 1.08 1.08 1.07 1.04 1.00 1 2 2 1 1 1 1 7 1 2 2 1 2 1 1 2 2 1 1 1 1 6 1 1 1 1 1 1 2 1 1 2 2 2 S P:z S S S S S S S S S S P:y S P:z P:x S S S S S S S S S P:x P:x S S P:z P:x S S S -6.581 5.519 3.073 -6.581 -6.581 -6.581 -6.581 1.678 -6.581 3.073 3.073 -6.581 5.519 -6.581 -5.048 5.519 3.073 -6.581 -6.581 -6.581 -6.581 -6.463 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 3.073 -5.048 -7.353 3.073 3.073 3.073 1.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 2.00 1.00 1.00 1.00 0.67 0.67 1.00 0.00 0.67 1.00 0.00 0.00 0.00 141 234 141 61 53 120 168 9 54 76 162 162 203 66 191 194 74 79 71 72 76 3 88 174 45 191 201 136 61 192 187 71 72 81 H C H H H H H W H H H H C H C C H H H H H W H H H C C H H C N H H H 2.443 0.00 877 A 3.08 3.01 2.83 2.66 2.58 2.31 2.11 2.07 1.80 1.73 1.66 1.64 1.56 1.50 1.48 -1.48 1.43 1.41 1.40 1.37 1.29 1.28 -1.27 1.24 1.22 1.18 1.17 1.13 1.10 1.09 -1.08 -1.07 1.06 1.06 1.03 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 6 6 1 2 2 2 2 2 2 2 2 1 2 2 3 1 1 S S S S S S S S S S S S S S S P:y S S S S S S P:x S S S S S S S P:y P:z D:z2 S S -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -6.581 -6.581 -6.463 -6.463 -6.581 3.073 5.519 3.073 3.073 3.073 3.073 3.073 3.073 -6.581 5.519 5.519 -4.382 -6.581 -6.581 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 1.00 1.00 138 91 122 74 142 71 50 74 55 111 139 167 150 151 142 232 154 72 2 1 131 72 203 139 154 63 111 151 71 93 203 234 4 106 182 H H H H H H H H H H H H H H H C H H W W H H C H H H H H H H C C W H H 2.460 0.00 878 A 4.75 3.10 2.56 -2.42 2.36 2.26 1.92 1.91 1.87 1.75 1.72 1.49 1.47 1.47 1.46 -1.31 1.28 1.24 1.13 1.10 1.09 1.09 -1.08 1.05 1.04 1.02 -1.01 1 2 1 2 3 1 3 1 2 1 1 1 1 1 1 2 1 1 1 7 1 6 2 1 1 1 2 S S S P:x D:x2-y2 S D:x2-y2 S S P:x S P:x S S S P:x S S P:x S S S P:y S S S P:y -6.581 3.073 -6.581 5.519 -4.382 -6.581 -4.382 -6.581 3.073 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -5.048 1.678 -6.581 -6.463 5.519 -6.581 -6.581 -6.581 5.519 1.00 0.00 1.00 0.00 0.80 1.00 0.80 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 0.67 0.00 1.00 2.00 0.00 1.00 1.00 1.00 0.00 107 113 108 219 10 130 9 138 107 188 113 207 46 157 88 254 54 90 219 8 103 8 220 63 71 147 232 H H H C W H W H H N H C H H H C H H C W H W C H H H C 2.478 0.00 879 A 5.15 3.21 3.16 -2.84 2.77 2.75 2.54 2.37 2.35 2.23 2.03 1.95 -1.95 -1.93 1.89 1.89 1.82 1.80 1.75 1.73 -1.72 1.66 1.56 1.53 1.50 1.46 -1.46 1.39 1.37 1.36 -1.32 -1.29 1.22 1.18 -1.18 1.17 -1.10 -1.07 1.06 1.01 1 1 1 2 1 1 1 1 1 1 1 2 2 2 2 1 2 2 1 1 2 1 2 1 1 1 2 1 1 2 2 2 1 2 2 2 2 2 1 1 S S S P:y S S S S S S S S P:z P:x S S S S S S P:y S S S S S P:x P:y S S P:z P:x S P:y P:x S P:x P:y S S -6.581 -6.581 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 5.519 5.519 3.073 -6.581 3.073 3.073 -6.581 -6.581 5.519 -6.581 3.073 -6.581 -6.581 -6.581 5.519 -5.048 -6.581 3.073 5.519 5.519 -6.581 5.519 5.519 3.073 5.519 5.519 -6.581 -6.581 1.00 1.00 1.00 0.00 1.00 1.00 1.00 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 0.00 1.00 0.00 1.00 1.00 1.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 130 138 66 232 145 106 59 141 71 77 44 145 250 200 141 93 66 44 178 148 218 79 71 127 124 170 228 236 168 106 254 235 107 236 205 82 202 203 55 82 H H H C H H H H H H H H C C H H H H H H C H H H H H C C H H C C H C C H C C H H 2.506 0.00 880 A 4.22 3.72 2.90 2.86 2.63 2.54 2.49 -2.36 2.32 2.02 1.90 1.86 1.84 1.77 1.77 1.69 -1.61 1.44 -1.33 1.33 1.33 1.30 1.21 1.17 1.17 -1.04 1.04 1.02 -1.02 1.01 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 6 2 1 3 2 3 S S S S S S S P:y S S S S S S S S P:x S P:z S S P:y S P:x S S P:z D:x2-y2 P:y D:x2-y2 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 5.519 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 5.519 -6.581 5.519 -6.581 -6.581 -5.048 -6.581 -5.048 -6.463 3.073 -5.048 -4.382 5.519 -4.382 1.00 1.00 1.00 1.00 1.00 1.00 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 1.00 1.00 0.67 1.00 0.67 2.00 0.00 0.67 0.80 0.00 0.80 147 180 93 124 127 108 180 236 179 114 109 96 91 114 147 130 251 144 251 66 152 236 145 239 4 148 249 10 235 9 H H H H H H H C H H H H H H H H C H C H H C H C W H C W C W 2.511 0.00 881 A 3.98 3.10 2.91 2.21 2.11 2.06 1.68 1.62 -1.61 1.60 1.39 1.35 1.34 1.32 1.31 -1.30 1.28 1.26 1.26 -1.24 1.21 1.21 1.14 1.13 1.06 -1.02 1.00 1 1 2 1 1 1 6 3 2 7 2 1 1 1 2 2 1 3 1 2 1 1 2 2 1 2 1 S S S S P:x S S D:x2-y2 P:z S S S S S S P:z S D:z2 S S P:y S S S S P:z S -6.581 -6.581 3.073 -6.581 -5.048 -6.581 -6.463 -4.382 5.519 1.678 3.073 -6.581 -6.581 -6.581 -21.259 5.519 -6.581 -4.382 -6.581 3.073 -5.048 -6.581 3.073 3.073 -6.581 5.519 -6.581 1.00 1.00 0.00 1.00 0.67 1.00 2.00 0.80 0.00 0.00 0.00 1.00 1.00 1.00 2.00 0.00 1.00 0.80 1.00 0.00 0.67 1.00 0.00 0.00 1.00 0.00 1.00 54 178 54 173 240 63 1 10 250 1 44 45 79 44 190 248 176 1 163 53 242 171 171 63 185 205 61 H H H H C H W W C W H H H H N C H W H H C H H H H C H 2.553 0.00 882 A 4.96 3.12 2.86 -2.63 -2.56 2.33 2.26 2.17 2.13 2.08 1.84 1.74 -1.65 1.62 1.60 1.54 -1.47 1.46 -1.42 1.41 1.38 1.36 1.35 1.32 -1.28 1.27 -1.26 1.24 1.19 1.19 -1.17 1.16 1.06 1.06 1.04 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 2 1 1 2 7 2 2 1 1 2 2 2 1 2 S P:x S P:y P:y S S S S S P:y S P:x S S S P:y S P:y S S S P:z S P:x S P:z S P:y S P:z S S S S -6.581 -5.048 -6.581 5.519 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 5.519 -6.581 -6.581 -6.581 5.519 -6.581 5.519 -6.581 3.073 3.073 -5.048 -6.581 5.519 1.678 5.519 3.073 -5.048 -6.581 5.519 3.073 3.073 -6.581 3.073 1.00 0.67 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 0.00 0.67 1.00 0.00 0.00 0.00 1.00 0.00 91 207 99 211 215 106 154 66 152 136 215 124 238 84 83 59 233 170 218 127 100 66 224 77 202 2 231 140 211 140 238 124 110 67 136 H C H C C H H H H H C H C H H H C H C H H H C H C W C H C H C H H H H 2.586 0.00 883 A 4.43 3.87 3.49 3.15 -2.61 2.58 2.46 2.35 2.06 1.76 -1.73 1.70 1.61 1.52 -1.52 1.42 1.37 1.34 1.33 1.30 1.28 1.28 1.25 1.24 1.23 1.18 1.17 -1.16 1.13 1.11 1.10 1.08 1.05 1.05 1.04 -1.03 1.01 1.01 1 1 1 2 2 6 1 3 7 2 2 3 1 1 2 1 1 1 1 2 1 1 1 1 1 1 3 2 3 2 2 1 3 2 2 2 1 1 S S S S P:y S S D:x2-y2 S S P:y D:z2 S S P:z P:z S S S S S S S P:y S S D:z2 P:y D:z2 S S S D:z2 S S P:x P:x S -6.581 -6.581 -6.581 3.073 5.519 -6.463 -6.581 -4.382 1.678 3.073 5.519 -4.382 -6.581 -6.581 5.519 -5.048 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -4.382 5.519 -4.382 3.073 3.073 -6.581 -4.382 3.073 3.073 5.519 -5.048 -6.581 1.00 1.00 1.00 0.00 0.00 2.00 1.00 0.80 0.00 0.00 0.00 0.80 1.00 1.00 0.00 0.67 1.00 1.00 1.00 0.00 1.00 1.00 1.00 0.67 1.00 1.00 0.80 0.00 0.80 0.00 0.00 1.00 0.80 0.00 0.00 0.00 0.67 1.00 168 72 91 72 203 6 71 9 6 113 211 6 157 70 245 245 63 162 53 63 46 164 181 242 84 93 9 240 5 100 181 52 7 71 46 241 242 113 H H H H C W H W W H C W H H C C H H H H H H H C H H W C W H H H W H H C C H 2.603 0.00 884 A 3.63 3.49 2.72 2.68 2.34 -2.34 2.30 2.25 2.22 2.15 2.05 1.90 -1.82 1.68 1.62 1.57 1.56 -1.55 1.49 1.47 1.42 1.35 1.35 1.28 1.25 -1.17 1.12 -1.10 1.09 1.08 1.05 1.04 1.03 1.02 1 1 1 1 1 2 2 1 1 1 1 1 2 7 2 1 1 2 2 1 1 1 1 1 1 2 2 2 1 1 3 3 1 1 S S S S S P:y S S S S S S P:z S S S S P:y S S S S S S S P:y S S S S D:z2 D:x2-y2 S S -6.581 -6.581 -6.581 -6.581 -6.581 5.519 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 1.678 3.073 -6.581 -6.581 5.519 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 3.073 3.073 -6.581 -6.581 -4.382 -4.382 -6.581 -6.581 1.00 1.00 1.00 1.00 1.00 0.00 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 1.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.80 0.80 1.00 1.00 182 167 60 175 171 252 182 144 184 96 147 97 249 9 171 104 70 235 70 145 54 174 50 158 87 217 147 69 78 165 10 9 185 173 H H H H H C H H H H H H C W H H H C H H H H H H H C H H H H W W H H 2.643 0.00 885 A 3.69 3.38 3.18 2.99 2.92 2.87 2.75 2.69 2.64 2.61 2.57 2.52 2.47 2.32 2.13 -2.05 1.89 1.77 -1.72 1.57 1.53 1.53 1.43 1.43 -1.34 1.31 -1.28 -1.18 1.18 1.10 1.10 1.09 -1.05 -1.05 -1.03 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 3 2 2 1 1 1 2 2 2 P:y S S S S S P:z S S S P:z S S S P:z P:z S S P:x S S S P:z P:y S S S P:z S P:y S P:y S P:z P:z -5.048 -6.581 -6.581 3.073 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -7.353 5.519 -6.581 3.073 5.519 -6.581 -6.581 -6.581 -5.048 -5.048 3.073 -6.581 11.266 5.519 3.073 -5.048 -6.581 -5.048 3.073 5.519 5.519 0.67 1.00 1.00 0.00 1.00 1.00 0.67 1.00 1.00 1.00 0.67 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 0.67 0.00 1.00 0.00 0.00 0.00 0.67 1.00 0.67 0.00 0.00 0.00 194 51 59 72 49 50 192 185 167 72 197 61 63 55 187 197 70 63 204 56 74 174 191 253 50 88 199 201 68 203 67 193 51 192 193 C H H H H H C H H H C H H H N C H H C H H H C C H H C C H C H C H C C 2.680 0.00 886 A 2.93 2.22 2.17 2.15 2.08 2.02 -1.57 1.57 1.48 1.43 1.43 1.39 1.38 -1.38 -1.37 1.35 1.25 1.20 1.14 -1.13 1.12 1.12 1.10 1.09 1.07 1.07 1.07 1.07 1.06 -1.06 1.03 1.02 1 1 6 6 1 1 3 7 1 1 1 1 1 2 2 1 1 1 1 2 7 1 1 1 1 2 1 3 1 2 1 1 S S S S S S S S S S S S S P:x P:y S S S P:z P:z S S S S S S S D:x2-y2 P:z P:z P:x S -6.581 -6.581 -6.463 -6.463 -6.581 -6.581 11.266 1.678 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 5.519 -6.581 -6.581 -6.581 -5.048 5.519 1.678 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 -4.382 -5.048 5.519 -5.048 -6.581 1.00 1.00 2.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 0.67 0.00 0.00 1.00 1.00 1.00 1.00 0.00 1.00 0.80 0.67 0.00 0.67 1.00 129 162 10 5 99 120 231 10 130 170 46 89 74 204 228 163 111 71 239 223 5 108 76 174 83 76 135 9 242 239 239 62 H H W W H H C W H H H H H C C H H H C C W H H H H H H W C C C H 2.693 0.00 887 A 9.77 8.62 4.02 2.80 2.52 2.39 2.23 2.18 1.89 1.87 -1.85 1.82 1.82 1.76 1.75 1.66 1.63 1.62 -1.61 1.50 -1.37 -1.36 -1.36 1.35 1.33 1.32 -1.31 1.27 1.20 1.18 1.16 1.08 1.08 1.08 1.07 -1.06 -1.06 1.03 6 7 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 2 2 1 1 1 2 2 1 1 1 1 2 1 1 2 2 2 S S S S S S P:y S S S P:z S S S S S S S S S S P:x P:y P:y S S S S S S P:y S S S S P:y P:z S -6.463 1.678 -6.581 -6.581 -6.581 -6.581 -5.048 -6.581 -6.581 3.073 5.519 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 3.073 5.519 5.519 -5.048 -6.581 -6.581 3.073 3.073 -6.581 -6.581 -5.048 -6.581 3.073 -6.581 -6.581 5.519 5.519 3.073 2.00 0.00 1.00 1.00 1.00 1.00 0.67 1.00 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 0.67 1.00 1.00 0.00 0.00 1.00 1.00 0.67 1.00 0.00 1.00 1.00 0.00 0.00 0.00 2 2 94 91 96 140 223 149 112 140 237 102 102 92 108 51 87 90 112 75 85 216 233 194 121 143 95 96 151 180 220 105 115 111 78 215 212 75 W W H H H H C H H H C H H H H H H H H H H C C C H H H H H H C H H H H C C H 2.707 0.00 888 A 5.68 3.25 3.04 2.83 2.82 2.36 2.00 1.97 1.85 1.72 1.70 1.43 1.42 1.38 1.30 -1.25 1.24 -1.24 1.16 -1.15 1.05 1.03 1.02 1.01 6 6 3 1 7 1 2 1 7 2 1 5 1 3 1 2 1 2 1 2 1 3 3 2 S S D:z2 S S S S S S S S P:z S D:z2 S P:x S S S P:z P:z D:z2 D:z2 S -6.463 -6.463 -4.382 -6.581 1.678 -6.581 3.073 -6.581 1.678 3.073 -6.581 0.094 -6.581 -4.382 -6.581 5.519 -6.581 3.073 -6.581 5.519 -9.955 -4.382 -4.382 3.073 2.00 2.00 0.80 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 0.80 1.00 0.00 1.00 0.00 1.00 0.00 1.33 0.80 0.80 0.00 10 1 9 163 10 43 43 146 1 135 135 9 151 6 144 254 183 184 46 236 37 1 5 125 W W W H W H H H W H H W H W H C H H H C O W W H 2.723 0.00 889 A 3.05 2.97 2.16 2.11 2.04 1.97 1.87 1.80 1.80 1.75 1.75 1.75 1.70 1.67 1.65 1.62 1.58 1.55 1.47 1.44 1.36 1.35 1.34 1.32 1.28 1.25 -1.25 -1.21 1.18 1.17 1.15 1.14 1.13 1.11 1.09 1.07 -1.04 -1.03 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 1 2 2 1 1 2 7 1 1 6 2 2 2 S P:y 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 P:x P:x P:z S S S S S S S S P:x S -6.581 -5.048 -6.581 -6.581 -6.581 3.073 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 1.678 -5.048 -6.581 -5.048 -5.048 5.519 5.519 -6.581 -6.581 3.073 1.678 -6.581 -6.581 -6.463 3.073 5.519 3.073 1.00 0.67 1.00 1.00 1.00 0.00 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 0.00 0.67 1.00 0.67 0.67 0.00 0.00 1.00 1.00 0.00 0.00 1.00 1.00 2.00 0.00 0.00 0.00 108 208 183 128 158 113 88 99 130 162 147 146 83 93 104 91 111 186 169 163 159 10 242 60 207 224 219 236 113 89 183 1 140 152 1 140 220 122 H C H H H H H H H H H H H H H H H H H H H W C H C C C C H H H W H H W H C H 2.762 0.00 890 A 4.23 3.50 3.25 2.77 2.70 2.35 -2.18 2.05 1.94 1.91 1.72 1.67 1.50 1.45 1.44 1.43 1.36 1.35 -1.29 1.27 1.25 1.24 1.21 1.18 -1.17 -1.15 -1.15 1.10 -1.09 -1.08 1.07 1.03 1.01 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 1 2 2 1 7 1 S S P:y S S S S S P:x S S S S P:x P:y S P:x S P:y P:z S S P:z S P:y P:x P:x S P:y P:x S S P:x -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 3.073 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -5.048 -5.048 -6.581 -5.048 -6.581 5.519 -5.048 3.073 -6.581 -7.353 -6.581 5.519 5.519 5.519 -6.581 5.519 5.519 -6.581 1.678 -7.353 1.00 1.00 0.67 1.00 1.00 1.00 0.00 1.00 0.67 1.00 1.00 1.00 1.00 0.67 0.67 1.00 0.67 1.00 0.00 0.67 0.00 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 1.00 77 51 194 130 129 144 77 91 226 78 54 66 113 205 235 68 194 152 228 210 113 90 187 121 211 228 205 52 194 201 139 1 187 H H C H H H H H C H H H H C C H C H C C H H N H C C C H C C H W N 2.799 0.00 891 A 5.45 5.22 3.86 3.69 3.42 2.87 2.37 2.21 2.19 -2.03 2.02 1.99 1.97 1.87 1.78 1.73 1.73 -1.67 1.66 1.50 1.44 1.44 1.43 1.31 -1.28 1.28 -1.22 1.21 -1.18 -1.18 -1.13 1.12 1.09 1.08 1.06 1.05 1.03 1 1 1 1 1 1 1 3 1 3 6 1 1 3 2 1 2 2 1 1 1 6 1 2 2 1 2 3 2 2 2 1 7 2 5 5 2 S S S S S S S D:z2 P:x S S S S D:z2 S P:y S S S S S S P:z S S S P:y D:z2 P:x P:y P:y P:y S S P:z P:z S -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -4.382 -5.048 11.266 -6.463 -6.581 -6.581 -4.382 -15.871 -5.048 3.073 3.073 -6.581 -6.581 -6.581 -6.463 -5.048 3.073 3.073 -6.581 5.519 -4.382 5.519 5.519 5.519 -5.048 1.678 3.073 0.094 0.094 3.073 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.80 0.67 0.00 2.00 1.00 1.00 0.80 2.00 0.67 0.00 0.00 1.00 1.00 1.00 2.00 0.67 0.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 176 159 168 162 184 45 179 10 249 241 8 185 46 9 241 253 179 161 181 158 182 6 245 46 185 163 251 3 254 249 253 240 8 162 10 9 181 H H H H H H H W C C W H H W C C H H H H H W C H H H C W C C C C W H W W H 2.824 0.00 892 A 3.26 2.32 2.28 2.07 1.85 1.73 1.71 1.64 -1.59 1.56 1.54 1.47 1.46 1.46 1.43 1.42 1.42 1.36 1.22 1.16 1.15 1.14 1.14 1.13 1.12 1.09 1.09 1.08 1.08 -1.05 1.03 1 1 1 1 1 1 6 3 2 1 3 3 3 1 1 1 1 1 1 2 2 1 2 1 7 1 1 3 1 2 1 S S S S S S S D:x2-y2 P:z S D:z2 D:z2 D:x2-y2 S S P:z S S S S S P:y S S S S P:y D:z2 S P:z S -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.463 -4.382 5.519 -6.581 -4.382 -4.382 -4.382 -6.581 -6.581 -5.048 -6.581 -6.581 -6.581 -15.871 3.073 -5.048 3.073 -6.581 1.678 -6.581 -7.353 -4.382 -6.581 5.519 -6.581 1.00 1.00 1.00 1.00 1.00 1.00 2.00 0.80 0.00 1.00 0.80 0.80 0.80 1.00 1.00 0.67 1.00 1.00 1.00 2.00 0.00 0.67 0.00 1.00 0.00 1.00 1.00 0.80 1.00 0.00 1.00 68 105 144 79 120 107 1 9 205 130 10 8 10 146 158 205 154 173 50 193 105 192 173 51 1 78 187 7 71 201 139 H H H H H H W W C H W W W H H C H H H C H C H H W H N W H C H 2.856 0.00 893 A 3.56 2.91 2.70 2.64 2.60 2.30 2.13 2.05 2.00 1.97 1.80 1.72 1.62 -1.55 -1.52 1.46 1.44 1.43 1.42 -1.39 1.38 1.28 1.26 1.26 1.23 -1.22 1.21 -1.21 1.17 1.13 1.13 1.12 1.11 1.09 1.07 -1.05 1.01 1.00 -1.00 1 1 1 1 1 3 1 1 1 2 1 1 1 3 2 1 2 2 2 2 1 3 1 3 1 2 3 3 1 1 1 1 1 1 5 2 1 1 2 S S S S S D:z2 S S S S S P:z P:x S P:z S S S S P:x S D:z2 S D:z2 S P:x D:z2 S S P:z P:y S S P:y P:z P:z S S P:z -6.581 -6.581 -6.581 -6.581 -6.581 -4.382 -6.581 -6.581 -6.581 -15.871 -6.581 -5.048 -5.048 11.266 5.519 -6.581 3.073 3.073 -15.871 5.519 -6.581 -4.382 -6.581 -4.382 -6.581 5.519 -4.382 11.266 -6.581 -5.048 -5.048 -6.581 -6.581 -5.048 0.094 5.519 -6.581 -6.581 5.519 1.00 1.00 1.00 1.00 1.00 0.80 1.00 1.00 1.00 2.00 1.00 0.67 0.67 0.00 0.00 1.00 0.00 0.00 2.00 0.00 1.00 0.80 1.00 0.80 1.00 0.00 0.80 0.00 1.00 0.67 0.67 1.00 1.00 0.67 0.00 0.00 1.00 1.00 0.00 68 176 50 159 184 9 73 60 79 193 181 205 240 193 205 45 73 181 241 203 133 6 76 10 71 201 5 241 51 201 253 179 88 192 9 251 111 55 201 H H H H H W H H H C H C C C C H H H C C H W H W H C W C H C C H H C W C H H C 2.874 0.00 894 A 5.40 3.59 3.56 3.02 2.84 2.74 2.74 2.73 2.18 1.97 1.94 1.83 1.82 1.80 1.80 1.79 1.69 -1.68 -1.66 1.59 -1.46 -1.41 -1.40 1.38 1.35 -1.29 -1.28 1.26 -1.25 1.23 1.17 1.15 1.05 1.04 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 2 1 2 2 1 2 2 2 1 1 2 2 1 2 1 1 1 1 1 S P:y S P:y S S P:x S S S S S S S S S S P:z P:x S P:y P:x P:y S S P:y S S P:y S S S S S -6.581 -5.048 -6.581 -7.353 -6.581 -6.463 -5.048 1.678 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 -6.581 3.073 -6.581 5.519 5.519 -6.581 5.519 5.519 8.878 -6.581 -6.581 5.519 3.073 -6.581 5.519 -6.581 -6.581 -6.581 -6.581 -6.581 1.00 0.67 1.00 1.00 1.00 2.00 0.67 0.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 85 223 116 189 100 2 226 2 107 146 149 108 93 94 151 85 118 222 219 162 222 208 189 185 95 237 93 135 223 117 125 127 84 159 H C H N H W C W H H H H H H H H H C C H C C N H H C H H C H H H H H 2.890 0.00 895 A 3.12 3.04 2.88 2.78 2.75 2.70 2.61 2.29 2.18 -2.03 2.03 2.00 -1.70 1.56 1.55 1.54 1.52 1.51 1.45 -1.45 1.44 -1.41 -1.41 -1.36 1.34 1.31 1.30 1.15 -1.11 1.11 1.09 1.08 1.06 1.04 1.04 1.02 1.02 1.02 -1.02 1 1 1 1 1 1 1 1 2 2 1 1 2 1 7 1 1 6 1 2 2 2 2 2 1 1 1 1 3 1 6 2 1 1 2 1 1 1 2 P:x S S P:z S P:z S S S P:x P:z S S S S P:y S S P:y P:y P:y P:z P:x P:z S S S S S P:x S S S P:z S S S P:y P:y -5.048 -6.581 -6.581 -7.353 -6.581 -5.048 -6.581 -6.581 3.073 5.519 -5.048 -6.581 3.073 -6.581 1.678 -5.048 -6.581 -6.463 -7.353 5.519 5.519 5.519 5.519 8.878 -6.581 -6.581 -6.581 -6.581 11.266 -5.048 -6.463 3.073 -6.581 -5.048 3.073 -6.581 -6.581 -5.048 8.878 0.67 1.00 1.00 1.00 1.00 0.67 1.00 1.00 0.00 0.00 0.67 1.00 0.00 1.00 0.00 0.67 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 1.00 1.00 0.00 0.67 2.00 0.00 1.00 0.67 0.00 1.00 1.00 0.67 0.00 239 152 162 190 178 242 85 171 178 247 239 53 162 66 1 194 80 1 187 194 254 242 238 190 58 95 71 60 250 247 2 71 76 240 80 176 74 254 187 C H H N H C H H H C C H H H W C H W N C C C C N H H H H C C W H H C H H H C N 2.902 0.00 896 A 2.93 2.19 2.18 2.15 1.86 1.76 1.65 1.51 1.51 1.45 1.41 1.39 1.39 1.38 1.36 1.35 1.33 1.26 -1.25 1.24 -1.23 1.15 1.15 1.14 1.14 1.14 1.13 1.11 1.07 1.01 1.01 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 6 2 1 1 1 1 6 2 1 2 S S S P:y P:x S P:y S S S S S P:x S P:y S S S P:x S P:x S S S S S P:x S S P:x S -6.581 -6.581 -6.581 -5.048 -7.353 -6.581 -5.048 -6.581 -6.581 -6.581 -6.581 -6.581 5.519 -6.581 -7.353 3.073 -6.581 -6.581 5.519 -6.581 5.519 -6.463 3.073 -6.581 -6.581 -6.581 -5.048 -6.463 -21.259 -5.048 3.073 1.00 1.00 1.00 0.67 1.00 1.00 0.67 1.00 1.00 1.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 1.00 0.00 1.00 0.00 2.00 0.00 1.00 1.00 1.00 0.67 2.00 2.00 0.67 0.00 173 87 100 223 190 133 240 80 108 140 111 76 237 125 189 179 59 107 219 158 220 8 80 179 145 183 240 2 187 252 173 H H H C N H C H H H H H C H N H H H C H C W H H H H C W N C H 2.905 0.00 897 A 10.32 3.08 2.63 2.50 2.39 2.21 2.18 2.17 2.08 2.02 -2.01 -1.84 1.83 1.73 1.64 1.47 1.47 -1.42 1.28 -1.24 1.17 1.16 1.16 1.13 -1.12 1.11 1.09 1.08 -1.07 1.05 1.02 1 1 6 1 1 1 7 2 1 1 2 3 7 1 6 2 1 2 2 2 3 1 1 2 2 1 1 1 2 6 1 S P:y S S S P:y S S S S P:x S S S S S S P:z S P:y D:x2-y2 P:z S S P:y S S S P:x S S -6.581 -5.048 -6.463 -6.581 -6.581 -7.353 1.678 3.073 -6.581 -6.581 5.519 11.266 1.678 -6.581 -6.463 3.073 -6.581 5.519 3.073 8.878 -4.382 -5.048 -6.581 -15.871 5.519 -6.581 -6.581 -6.581 5.519 -6.463 -6.581 1.00 0.67 2.00 1.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 1.00 2.00 0.00 1.00 0.00 0.00 0.00 0.80 0.67 1.00 2.00 0.00 1.00 1.00 1.00 0.00 2.00 1.00 85 223 4 95 91 189 2 85 76 124 208 208 10 107 2 95 180 204 113 189 10 223 101 208 211 120 122 113 225 6 104 H C W H H N W H H H C C W H W H H C H N W C H C C H H H C W H