# Number of dimensions 3 #INAME 1 1H #INAME 2 1H #INAME 3 13C #CYANAFORMAT HhC 24 2.051 2.051 29.388 1 U 2.230e+03 0.00e+00 m 0 72 72 71 0 29 1.796 1.796 29.388 1 U 9.950e+02 0.00e+00 m 0 73 73 71 0 55 1.924 1.924 30.918 1 U 2.250e+03 0.00e+00 m 0 158 158 155 0 92 2.784 2.784 39.757 1 U -2.890e+02 0.00e+00 m 0 287 287 284 0 98 2.152 2.152 36.367 1 U 3.170e+03 0.00e+00 m 0 314 314 311 0 111 4.253 1.283 63.141 1 U -1.080e+03 0.00e+00 m 0 344 347 343 0 120 2.393 2.393 33.134 1 U 5.870e+02 0.00e+00 m 0 366 366 365 0 131 2.109 2.109 27.411 1 U 2.090e+03 0.00e+00 m 0 384 384 381 0 133 4.222 4.222 59.321 1 U -1.180e+02 0.00e+00 m 0 398 398 397 0 134 4.222 2.125 59.321 2 U -1.070e+03 0.00e+00 m 0 398 400 397 0 135 4.222 2.406 59.321 1 U -1.210e+03 0.00e+00 m 0 398 404 397 0 137 2.125 2.125 29.335 1 U 1.310e+03 0.00e+00 m 0 400 400 399 0 206 2.601 2.601 26.900 1 U 1.150e+02 0.00e+00 m 0 560 560 559 0 210 2.508 2.508 26.900 1 U 1.200e+02 0.00e+00 m 0 561 561 559 0 248 2.088 2.088 32.395 1 U 1.360e+03 0.00e+00 m 0 692 692 689 0 269 2.191 0.884 34.559 1 U 1.200e+03 0.00e+00 m 0 720 722 719 0 281 3.790 3.790 61.677 1 U -4.450e+02 0.00e+00 m 0 774 774 773 0 296 2.013 2.013 29.282 1 U 1.500e+03 0.00e+00 m 0 802 802 801 0 297 2.013 1.939 29.282 1 U 1.500e+03 0.00e+00 m 0 802 803 801 0 300 1.939 2.013 29.282 1 U 1.450e+03 0.00e+00 m 0 803 802 801 0 318 3.763 0.738 59.701 1 U -6.490e+02 0.00e+00 m 0 850 857 849 0 320 1.756 1.756 41.153 1 U 5.340e+02 0.00e+00 m 0 854 854 851 0 359 2.323 2.323 32.078 1 U 5.590e+03 0.00e+00 m 0 932 932 931 0 383 3.992 3.992 61.732 1 U -4.140e+02 0.00e+00 m 0 1002 1002 1001 0 401 1.611 1.611 20.524 1 U 9.100e+02 0.00e+00 m 0 1055 1055 1056 0 408 2.399 1.988 32.607 1 U -9.000e+00 0.00e+00 m 0 1104 1105 1103 0 412 1.988 1.988 32.607 1 U 2.120e+03 0.00e+00 m 0 1105 1105 1103 0 440 1.446 4.132 18.625 1 U 1.990e+03 0.00e+00 m 0 1172 1171 1173 0 441 1.446 1.446 18.625 1 U 2.550e+03 0.00e+00 m 0 1172 1172 1173 0 455 1.965 1.965 32.551 1 U 1.680e+03 0.00e+00 m 0 1211 1211 1210 0 476 1.990 1.990 32.184 1 U 2.410e+03 0.00e+00 m 0 1300 1300 1299 0 487 2.104 2.104 32.800 1 U 7.290e+02 0.00e+00 m 0 1333 1333 1332 0 516 1.405 1.405 18.889 1 U 1.620e+03 0.00e+00 m 0 1376 1376 1377 0 548 2.270 2.270 32.132 1 U 2.190e+03 0.00e+00 m 0 1429 1429 1428 0 555 2.804 2.804 41.554 1 U 6.580e+02 0.00e+00 m 0 1447 1447 1446 0 559 2.719 2.719 41.554 1 U 3.490e+02 0.00e+00 m 0 1448 1448 1446 0 584 2.312 2.312 32.161 1 U 5.590e+03 0.00e+00 m 0 1556 1556 1555 0 606 1.094 2.270 24.719 1 U 1.660e+03 0.00e+00 m 0 1430 1429 1432 0 608 0.982 0.982 21.813 1 U 2.070e+03 0.00e+00 m 0 1431 1431 1436 0 615 0.930 0.930 26.660 1 U 1.900e+03 0.00e+00 m 0 1412 1412 1414 0 623 0.898 0.898 19.224 1 U 4.810e+03 0.00e+00 m 0 1135 1135 1136 0 624 0.877 0.877 12.753 1 U 2.670e+03 0.00e+00 m 0 1144 1144 1145 0 638 0.905 0.905 21.813 1 U 1.220e+04 0.00e+00 m 0 933 933 935 0 640 1.112 1.112 24.395 1 U 2.040e+03 0.00e+00 m 0 934 934 939 0 655 2.375 2.375 34.426 1 U 5.140e+03 0.00e+00 m 0 1159 1159 1158 0 665 3.244 3.244 43.809 1 U 7.270e+03 0.00e+00 m 0 1193 1193 1190 0 667 0.884 0.884 20.195 1 U 6.820e+03 0.00e+00 m 0 722 722 727 0 668 0.901 0.901 21.813 1 U 1.220e+04 0.00e+00 m 0 721 721 723 0 701 1.283 1.283 22.460 1 U 4.540e+03 0.00e+00 m 0 347 347 349 0 704 1.283 4.253 22.460 1 U 1.400e+03 0.00e+00 m 0 347 344 349 0 722 1.742 1.742 30.867 1 U 1.490e+03 0.00e+00 m 0 786 786 783 0 725 2.984 2.984 42.515 1 U 1.480e+03 0.00e+00 m 0 789 789 787 0 726 3.081 3.081 42.515 1 U 3.960e+02 0.00e+00 m 0 788 788 787 0 756 1.615 1.615 27.300 1 U 2.330e+03 0.00e+00 m 0 138 138 137 0 759 0.818 0.818 25.730 1 U 5.990e+03 0.00e+00 m 0 139 139 141 0 772 0.481 0.481 25.366 1 U 1.740e+03 0.00e+00 m 0 429 429 431 0 773 0.281 0.281 24.072 1 U 1.720e+03 0.00e+00 m 0 430 430 435 0 788 0.752 0.752 26.337 1 U 1.300e+03 0.00e+00 m 0 479 479 481 0 789 0.594 0.594 25.690 1 U 7.800e+01 0.00e+00 m 0 480 480 485 0 801 2.039 2.039 26.984 1 U 3.350e+03 0.00e+00 m 0 542 542 541 0 815 0.738 0.738 25.366 1 U 1.720e+04 0.00e+00 m 0 857 857 859 0 842 0.732 0.732 27.631 1 U 1.490e+03 0.00e+00 m 0 915 915 917 0 845 0.993 0.993 24.395 1 U 5.930e+03 0.00e+00 m 0 916 916 921 0 857 0.814 0.814 26.013 1 U 3.010e+03 0.00e+00 m 0 955 955 957 0 872 1.996 1.996 27.631 1 U 2.580e+03 0.00e+00 m 0 1031 1031 1030 0 899 0.867 0.867 26.660 1 U -4.970e+03 0.00e+00 m 0 1469 1469 1471 0 926 0.540 0.540 26.337 1 U 1.880e+02 0.00e+00 m 0 1071 1071 1073 0 929 -0.070 -0.088 21.489 1 U 9.210e+02 0.00e+00 m 0 1072 1072 1077 0 982 2.195 2.195 27.954 1 U 1.550e+03 0.00e+00 m 0 371 371 369 0 990 3.815 3.815 50.280 1 U 4.520e+02 0.00e+00 m 0 374 374 362 0 993 2.195 2.195 27.954 1 U 1.550e+03 0.00e+00 m 0 371 371 369 0 997 2.261 2.261 27.954 1 U 1.600e+03 0.00e+00 m 0 370 370 369 0 1040 1.916 1.916 32.800 1 U 3.580e+02 0.00e+00 m 0 1334 1334 1332 0 1062 1.981 1.981 32.161 1 U 2.410e+03 0.00e+00 m 0 1557 1557 1555 0 1077 2.045 2.045 26.984 1 U 3.350e+03 0.00e+00 m 0 39 39 36 0 1169 3.254 3.254 43.809 1 U 7.270e+03 0.00e+00 m 0 166 166 163 0 1196 3.228 3.228 43.162 1 U 2.980e+03 0.00e+00 m 0 578 578 577 0 1221 1.973 1.973 30.867 1 U 1.810e+03 0.00e+00 m 0 1488 1488 1485 0 1233 3.322 3.322 44.132 1 U 2.390e+03 0.00e+00 m 0 1496 1496 1493 0 1243 1.680 1.680 27.307 1 U 2.020e+03 0.00e+00 m 0 1520 1520 1517 0 1246 3.221 3.221 43.485 1 U 1.000e+04 0.00e+00 m 0 1524 1524 1521 0 1255 1.586 1.586 27.307 1 U 1.580e+03 0.00e+00 m 0 668 668 665 0 1257 3.271 3.271 43.485 1 U 2.700e+03 0.00e+00 m 0 1280 1280 1279 0 1258 3.145 3.145 43.485 1 U 6.770e+02 0.00e+00 m 0 1281 1281 1279 0 1259 3.195 3.195 44.132 1 U 2.610e+03 0.00e+00 m 0 672 672 669 0 1268 1.798 1.798 29.249 1 U 9.950e+02 0.00e+00 m 0 663 663 661 0 1317 2.502 2.502 34.102 1 U 1.850e+03 0.00e+00 m 0 386 386 385 0 1318 2.449 2.449 34.102 1 U 3.210e+03 0.00e+00 m 0 387 387 385 0 1322 2.004 2.004 29.335 1 U 1.500e+03 0.00e+00 m 0 401 401 399 0 1323 4.222 2.004 59.321 1 U -9.080e+02 0.00e+00 m 0 398 401 397 0 1324 4.222 2.354 59.321 1 U -1.210e+03 0.00e+00 m 0 398 405 397 0 1333 2.482 2.482 34.426 1 U 1.800e+03 0.00e+00 m 0 461 461 459 0 1376 2.417 2.417 37.338 1 U 1.430e+03 0.00e+00 m 0 806 806 805 0 1377 2.220 2.220 37.338 1 U 8.630e+02 0.00e+00 m 0 807 807 805 0 1387 2.390 2.390 37.338 1 U 1.340e+03 0.00e+00 m 0 878 878 877 0 1388 2.259 2.259 37.338 1 U 1.820e+03 0.00e+00 m 0 879 879 877 0 1417 2.400 2.400 34.426 1 U 3.650e+03 0.00e+00 m 0 1235 1235 1232 0 1422 2.438 2.438 34.426 1 U 3.390e+03 0.00e+00 m 0 1260 1260 1257 0 1427 2.465 2.465 37.661 1 U 9.650e+02 0.00e+00 m 0 1353 1353 1352 0 1428 2.224 2.224 37.661 1 U 3.310e+02 0.00e+00 m 0 1354 1354 1352 0 1441 2.390 2.390 37.014 1 U 2.840e+03 0.00e+00 m 0 1367 1367 1366 0 1442 2.270 2.270 37.014 1 U 3.820e+03 0.00e+00 m 0 1368 1368 1366 0 1634 1.774 1.774 15.665 1 U 1.380e+04 0.00e+00 m 0 841 841 842 0 1678 1.405 0.285 18.889 3 U 5.900e+02 0.00e+00 m 0 1376 0 1377 0 1679 1.405 0.519 18.889 3 U 5.920e+02 0.00e+00 m 0 1376 0 1377 0 1680 1.405 0.763 18.889 3 U 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m 0 1055 0 1056 0 8172 1.611 2.328 20.524 1 U 5.890e+02 0.00e+00 m 0 1055 0 1056 0 8173 1.611 2.720 20.524 1 U 2.160e+03 0.00e+00 m 0 1055 0 1056 0 8174 1.611 2.866 20.524 1 U 1.760e+03 0.00e+00 m 0 1055 0 1056 0 8175 1.611 6.826 20.524 1 U 2.030e+03 0.00e+00 m 0 1055 3288 1056 0 8176 1.611 6.548 20.524 1 U 7.520e+02 0.00e+00 m 0 1055 3289 1056 0 8177 -0.070 0.937 21.489 1 U 6.710e+02 0.00e+00 m 0 1072 0 1077 0 8178 -0.070 2.087 21.489 1 U 7.500e+02 0.00e+00 m 0 1072 0 1077 0 8179 -0.070 2.770 21.489 1 U 9.430e+02 0.00e+00 m 0 1072 3287 1077 0 8180 -0.070 4.057 21.489 1 U 9.780e+02 0.00e+00 m 0 1072 0 1077 0 8181 -0.070 3.807 21.489 1 U 6.120e+02 0.00e+00 m 0 1072 0 1077 0 8182 -0.070 6.528 21.489 1 U 1.430e+03 0.00e+00 m 0 1072 3289 1077 0 8183 -0.070 6.801 21.489 1 U 1.970e+03 0.00e+00 m 0 1072 3288 1077 0 8184 -0.630 1.822 21.813 1 U 6.440e+02 0.00e+00 m 0 646 0 651 0 8185 -0.630 3.254 21.813 1 U 5.720e+02 0.00e+00 m 0 646 0 651 0 8186 -0.630 0.745 21.813 1 U 1.830e+03 0.00e+00 m 0 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0 481 0 8284 0.752 1.830 26.337 1 U 9.910e+02 0.00e+00 m 0 479 3990 481 0 8285 0.752 3.026 26.337 1 U 1.010e+03 0.00e+00 m 0 479 0 481 0 8286 0.752 3.112 26.337 1 U 9.750e+02 0.00e+00 m 0 479 0 481 0 8287 0.752 3.924 26.337 1 U 2.910e+03 0.00e+00 m 0 479 0 481 0 8288 0.752 4.009 26.337 1 U 2.670e+03 0.00e+00 m 0 479 0 481 0 8289 0.752 6.905 26.337 1 U 3.870e+03 0.00e+00 m 0 479 4007 481 0 8290 0.752 9.116 26.337 1 U 8.180e+02 0.00e+00 m 0 479 0 481 0 8291 0.752 8.080 26.337 1 U 4.600e+02 0.00e+00 m 0 479 0 481 0 8292 0.540 0.911 26.337 1 U 1.200e+03 0.00e+00 m 0 1071 0 1073 0 8293 0.594 0.868 25.690 1 U 2.240e+03 0.00e+00 m 0 480 0 485 0 8294 0.594 1.303 25.690 1 U 1.560e+03 0.00e+00 m 0 480 3991 485 0 8295 0.594 1.606 25.690 1 U 1.470e+03 0.00e+00 m 0 480 0 485 0 8296 0.594 1.835 25.690 1 U 2.620e+03 0.00e+00 m 0 480 0 485 0 8297 0.594 3.673 25.690 1 U 8.860e+02 0.00e+00 m 0 480 0 485 0 8298 0.594 3.915 25.690 1 U 1.700e+03 0.00e+00 m 0 480 0 485 0 8299 0.594 6.962 25.690 1 U 1.240e+03 0.00e+00 m 0 480 0 485 0 8300 0.481 0.916 25.366 1 U 3.570e+03 0.00e+00 m 0 429 3933 431 0 8301 0.481 1.251 25.366 1 U 4.940e+03 0.00e+00 m 0 429 0 431 0 8302 0.481 1.857 25.366 1 U 2.390e+03 0.00e+00 m 0 429 0 431 0 8303 0.481 2.096 25.366 1 U 2.570e+03 0.00e+00 m 0 429 0 431 0 8304 0.481 3.795 25.366 1 U 3.400e+03 0.00e+00 m 0 429 0 431 0 8305 0.481 4.022 25.366 1 U 1.690e+03 0.00e+00 m 0 429 0 431 0 8306 0.481 6.891 25.366 1 U 1.930e+03 0.00e+00 m 0 429 4016 431 0 8307 0.481 6.988 25.366 1 U 1.120e+03 0.00e+00 m 0 429 0 431 0 8308 0.481 8.471 25.366 1 U 1.270e+03 0.00e+00 m 0 429 0 431 0 8309 0.481 8.861 25.366 1 U 6.130e+02 0.00e+00 m 0 429 0 431 0 8310 0.481 7.952 25.366 1 U 7.140e+02 0.00e+00 m 0 429 0 431 0 8311 0.481 7.724 25.366 1 U 6.750e+02 0.00e+00 m 0 429 0 431 0 8312 0.738 0.255 25.366 1 U 1.210e+04 0.00e+00 m 0 857 3645 859 0 8313 0.738 1.803 25.366 1 U 1.900e+04 0.00e+00 m 0 857 0 859 0 8314 0.738 2.550 25.366 1 U 2.610e+03 0.00e+00 m 0 857 0 859 0 8315 0.738 3.178 25.366 1 U 5.810e+03 0.00e+00 m 0 857 0 859 0 8316 0.738 3.665 25.366 1 U 5.420e+03 0.00e+00 m 0 857 0 859 0 8317 0.738 4.304 25.366 1 U 3.550e+03 0.00e+00 m 0 857 0 859 0 8318 0.738 3.947 25.366 1 U 2.640e+03 0.00e+00 m 0 857 0 859 0 8319 0.738 7.226 25.366 1 U 9.810e+02 0.00e+00 m 0 857 0 859 0 8320 0.738 7.540 25.366 1 U 7.260e+02 0.00e+00 m 0 857 0 859 0 8321 0.738 7.963 25.366 1 U 3.140e+03 0.00e+00 m 0 857 0 859 0 8322 0.738 8.287 25.366 1 U 1.430e+03 0.00e+00 m 0 857 0 859 0 8323 0.738 8.601 25.366 1 U 1.140e+03 0.00e+00 m 0 857 0 859 0 8324 1.247 3.924 18.247 1 U 2.790e+03 0.00e+00 m 0 1386 0 1387 0