Methanol, equilibrated (24/9/2001 bgroot@gwdg.de) 648 1MeOH Me1 1 1.970 1.460 1.209 -0.8587 -0.1344 -0.0643 1MeOH O2 2 1.978 1.415 1.082 0.0623 -0.1787 0.0036 1MeOH H3 3 1.905 1.460 1.030 -0.5020 -0.9564 0.0997 2MeOH Me1 4 2.013 0.181 0.123 0.0317 0.4268 -0.0034 2MeOH O2 5 1.980 0.097 0.224 -0.8424 -0.0021 -0.6308 2MeOH H3 6 2.060 0.100 0.284 -0.7967 -0.7548 -0.6455 3MeOH Me1 7 2.008 0.409 0.498 -0.6920 0.4374 0.2455 3MeOH O2 8 2.109 0.460 0.422 -0.6105 0.1049 0.1322 3MeOH H3 9 2.170 0.506 0.486 -0.6959 -1.9809 1.8452 4MeOH Me1 10 1.856 1.779 1.151 -0.2574 0.2271 -0.0352 4MeOH O2 11 1.951 1.877 1.153 0.0214 -0.0482 0.2841 4MeOH H3 12 1.921 1.951 1.093 -1.3847 0.5959 1.7174 5MeOH Me1 13 0.508 0.359 0.891 -0.0490 0.3021 0.0161 5MeOH O2 14 0.545 0.379 1.021 -0.5176 -0.3680 0.2596 5MeOH H3 15 0.636 0.338 1.021 -0.3333 -0.0374 -1.4028 6MeOH Me1 16 1.940 1.228 0.656 0.4103 0.2855 -0.1664 6MeOH O2 17 1.941 1.334 0.571 -0.0045 0.0824 -0.4259 6MeOH H3 18 1.984 1.411 0.617 -0.6677 0.2026 0.0120 7MeOH Me1 19 2.320 0.469 2.090 -0.3362 0.0404 -0.0943 7MeOH O2 20 2.371 0.362 2.156 0.2488 0.4496 0.1211 7MeOH H3 21 2.430 0.399 2.228 -1.0658 1.2308 0.8565 8MeOH Me1 22 2.335 0.060 2.025 -0.2750 0.1052 0.4195 8MeOH O2 23 2.340 0.092 2.157 0.1898 0.5335 0.2998 8MeOH H3 24 2.338 0.192 2.162 -1.4250 0.4733 2.1386 9MeOH Me1 25 0.178 1.904 0.751 -0.4260 0.0275 0.3034 9MeOH O2 26 0.184 2.038 0.775 0.4418 -0.0296 0.4547 9MeOH H3 27 0.090 2.058 0.745 1.4539 1.5971 -1.9769 10MeOH Me1 28 1.228 1.664 0.799 0.2675 -0.1010 -0.0362 10MeOH O2 29 1.350 1.634 0.852 0.2305 0.0331 0.1217 10MeOH H3 30 1.384 1.560 0.794 1.7860 -1.1433 2.3779 11MeOH Me1 31 1.267 2.405 0.681 -0.1861 0.2017 -0.2268 11MeOH O2 32 1.176 2.309 0.710 -0.4185 0.3766 -0.3713 11MeOH H3 33 1.137 2.272 0.625 0.7564 -0.7378 -0.4501 12MeOH Me1 34 1.684 1.482 2.343 -0.0663 0.1099 -0.3340 12MeOH O2 35 1.740 1.564 2.250 -0.2011 0.1782 -0.3531 12MeOH H3 36 1.779 1.636 2.308 -0.0014 -0.2969 0.1070 13MeOH Me1 37 2.218 1.547 0.600 0.1682 -0.1011 0.4926 13MeOH O2 38 2.099 1.552 0.665 0.1005 0.0511 0.3555 13MeOH H3 39 2.126 1.562 0.761 3.0332 0.4593 -0.4169 14MeOH Me1 40 1.708 1.501 1.573 0.6670 -0.0405 -0.1978 14MeOH O2 41 1.681 1.633 1.591 -0.0453 -0.2342 0.1894 14MeOH H3 42 1.764 1.688 1.581 0.1230 -0.3713 0.7738 15MeOH Me1 43 2.274 1.693 2.091 0.5479 0.1996 -0.3715 15MeOH O2 44 2.361 1.649 1.996 0.1462 -0.5724 -0.3848 15MeOH H3 45 2.433 1.613 2.056 0.5413 1.5124 0.4627 16MeOH Me1 46 2.063 1.626 0.204 0.5106 0.4115 -0.1673 16MeOH O2 47 1.987 1.738 0.212 -0.1844 -0.0555 -0.1841 16MeOH H3 48 1.955 1.732 0.307 1.4336 -1.4412 0.3232 17MeOH Me1 49 1.776 0.963 1.670 -0.0540 0.2394 -0.1352 17MeOH O2 50 1.891 0.965 1.599 0.0600 0.2249 0.0502 17MeOH H3 51 1.960 1.003 1.661 1.6014 -0.9543 -0.8609 18MeOH Me1 52 1.780 2.219 1.798 0.1352 -0.1984 0.2420 18MeOH O2 53 1.785 2.207 1.933 0.1069 -0.2564 0.2373 18MeOH H3 54 1.876 2.168 1.950 1.0932 0.8340 -2.1079 19MeOH Me1 55 2.288 1.851 1.278 0.0138 0.4581 0.4594 19MeOH O2 56 2.235 1.969 1.237 0.4272 0.6358 0.4349 19MeOH H3 57 2.151 1.936 1.194 0.5065 -0.4387 1.0884 20MeOH Me1 58 0.342 2.428 0.256 0.0825 0.2399 -0.4746 20MeOH O2 59 0.329 2.294 0.274 -0.1395 0.3058 -0.1496 20MeOH H3 60 0.230 2.286 0.284 -0.1310 0.0473 -0.2725 21MeOH Me1 61 0.820 0.891 0.604 -0.0238 -0.0035 -0.1619 21MeOH O2 62 0.921 0.962 0.661 -0.2200 -0.2505 0.5004 21MeOH H3 63 1.007 0.915 0.640 0.8402 1.5907 0.4810 22MeOH Me1 64 1.472 0.507 0.475 -0.4313 0.4482 -0.1872 22MeOH O2 65 1.585 0.562 0.527 -0.1794 -0.0102 -0.2463 22MeOH H3 66 1.656 0.565 0.457 -0.9182 -2.3776 -1.1790 23MeOH Me1 67 2.191 2.166 0.712 -0.2325 -0.4519 1.1123 23MeOH O2 68 2.288 2.229 0.784 0.1566 -0.2979 0.4640 23MeOH H3 69 2.249 2.292 0.851 0.4463 1.3681 -0.8627 24MeOH Me1 70 0.198 1.338 0.188 -0.3016 0.4327 0.1024 24MeOH O2 71 0.233 1.302 0.314 -0.2279 -0.1845 -0.0926 24MeOH H3 72 0.229 1.203 0.327 1.4446 -0.1510 1.0734 25MeOH Me1 73 0.227 1.980 1.794 -0.0665 0.3080 -0.2313 25MeOH O2 74 0.212 1.889 1.894 0.2149 0.2076 -0.2819 25MeOH H3 75 0.237 1.942 1.976 0.6502 2.1602 -1.6128 26MeOH Me1 76 0.788 0.845 1.252 -0.2529 0.2522 -0.4109 26MeOH O2 77 0.921 0.821 1.246 -0.2152 0.2540 0.3867 26MeOH H3 78 0.964 0.869 1.323 -0.9276 -0.0414 0.9807 27MeOH Me1 79 1.644 2.046 1.454 0.1091 -0.2294 0.0884 27MeOH O2 80 1.604 2.172 1.486 0.8116 -0.3029 1.3228 27MeOH H3 81 1.517 2.188 1.440 1.1022 0.2976 0.9742 28MeOH Me1 82 0.733 1.194 2.167 0.2288 -0.3167 -0.4880 28MeOH O2 83 0.619 1.161 2.099 -0.1440 -0.2639 0.1014 28MeOH H3 84 0.549 1.111 2.151 -0.9432 1.7307 1.0328 29MeOH Me1 85 1.449 2.278 1.793 0.3585 -0.2127 0.6995 29MeOH O2 86 1.426 2.408 1.827 -0.0286 0.0573 -0.5554 29MeOH H3 87 1.360 2.408 1.902 -0.4348 1.7370 -0.8644 30MeOH Me1 88 0.297 1.120 1.209 -0.3933 0.2406 0.2245 30MeOH O2 89 0.207 1.029 1.163 0.3626 -0.2139 -0.4067 30MeOH H3 90 0.263 0.948 1.150 0.3812 -0.2498 -0.1086 31MeOH Me1 91 2.116 0.424 0.907 0.1111 0.3148 -0.3858 31MeOH O2 92 2.225 0.505 0.898 0.1782 0.1951 -0.6229 31MeOH H3 93 2.198 0.590 0.943 2.7918 1.1689 -0.7198 32MeOH Me1 94 1.520 0.131 0.962 -0.2024 0.2521 -0.1930 32MeOH O2 95 1.567 0.237 0.891 0.1544 -0.0329 -0.3847 32MeOH H3 96 1.527 0.319 0.932 -0.0180 -0.5678 0.5548 33MeOH Me1 97 1.729 1.833 1.907 0.5668 -0.5830 0.0348 33MeOH O2 98 1.630 1.923 1.935 0.6307 -0.5990 0.3113 33MeOH H3 99 1.671 2.012 1.918 0.8913 -1.2855 -3.7028 34MeOH Me1 100 1.507 1.225 2.231 -0.7013 -0.0845 0.7610 34MeOH O2 101 1.537 1.101 2.184 -0.2399 0.3854 -0.2046 34MeOH H3 102 1.475 1.038 2.230 -0.5802 0.7751 -0.1310 35MeOH Me1 103 0.167 0.377 0.985 -0.4659 0.5194 0.3990 35MeOH O2 104 0.117 0.469 0.898 -0.2451 0.0680 -0.2111 35MeOH H3 105 0.022 0.483 0.925 0.8422 3.4153 2.6450 36MeOH Me1 106 1.704 0.975 1.270 0.7924 -0.2346 -0.5013 36MeOH O2 107 1.806 0.894 1.308 0.8006 -0.2977 -0.6577 36MeOH H3 108 1.849 0.926 1.393 -0.2081 -0.6026 -0.0088 37MeOH Me1 109 0.579 1.363 0.618 -0.2447 -0.1355 0.5442 37MeOH O2 110 0.556 1.235 0.576 -0.0369 -0.1078 0.3461 37MeOH H3 111 0.563 1.227 0.477 -3.5954 1.4499 -0.1944 38MeOH Me1 112 0.019 1.320 1.914 0.0363 1.1462 -0.4691 38MeOH O2 113 0.130 1.289 1.842 0.0321 -0.5610 0.2285 38MeOH H3 114 0.118 1.345 1.761 -0.1406 1.9003 1.8491 39MeOH Me1 115 2.000 1.153 2.032 0.0737 0.2985 0.0223 39MeOH O2 116 1.992 1.020 2.010 0.5192 0.3558 -0.4973 39MeOH H3 117 1.899 0.998 2.039 0.6946 1.6987 1.1853 40MeOH Me1 118 2.159 0.859 -0.075 0.9695 -0.7750 -0.0948 40MeOH O2 119 2.242 0.777 -0.005 0.6878 -0.5633 0.5016 40MeOH H3 120 2.199 0.750 0.080 -0.0200 -1.1423 -0.0354 41MeOH Me1 121 1.022 2.305 2.409 0.2767 0.1496 -0.2236 41MeOH O2 122 0.966 2.235 2.306 0.4900 0.1860 -0.3642 41MeOH H3 123 0.976 2.137 2.322 2.5960 0.5152 0.6906 42MeOH Me1 124 0.299 0.659 2.276 -0.3753 -1.0975 0.3979 42MeOH O2 125 0.194 0.617 2.200 -0.7668 -0.1855 0.4218 42MeOH H3 126 0.166 0.695 2.145 -2.3706 1.3259 3.1148 43MeOH Me1 127 1.165 0.390 0.624 -0.0344 0.1434 0.0595 43MeOH O2 128 1.168 0.510 0.687 -0.0395 0.2304 -0.1096 43MeOH H3 129 1.095 0.506 0.755 -1.2159 0.5597 -1.2867 44MeOH Me1 130 2.344 2.043 2.057 -0.3507 -0.0199 0.2955 44MeOH O2 131 2.248 2.083 2.144 0.0147 0.6644 0.3893 44MeOH H3 132 2.273 2.044 2.232 0.9024 -0.7241 -0.4475 45MeOH Me1 133 1.750 1.956 0.261 0.0517 -0.1290 -0.6556 45MeOH O2 134 1.661 2.045 0.211 -0.3207 0.2656 0.6691 45MeOH H3 135 1.690 2.140 0.225 0.3103 -0.2129 2.9849 46MeOH Me1 136 1.717 2.301 0.080 0.1761 0.2418 -0.1330 46MeOH O2 137 1.750 2.328 0.209 -0.5240 -0.5406 0.2116 46MeOH H3 138 1.835 2.379 0.206 -1.6218 1.3602 -0.0233 47MeOH Me1 139 2.430 2.225 1.377 1.0337 -0.5803 0.2207 47MeOH O2 140 2.382 2.108 1.428 -0.5482 0.0378 0.1917 47MeOH H3 141 2.343 2.041 1.366 -0.6256 -0.5648 0.8808 48MeOH Me1 142 1.421 0.774 1.231 0.2517 -0.3350 -0.0262 48MeOH O2 143 1.433 0.642 1.263 -0.4469 -0.2500 0.6018 48MeOH H3 144 1.488 0.641 1.347 1.2421 -0.8993 -0.4618 49MeOH Me1 145 0.236 1.730 0.337 0.0813 0.2936 0.2518 49MeOH O2 146 0.148 1.713 0.440 -0.3835 -0.1897 -0.2256 49MeOH H3 147 0.193 1.650 0.503 -0.3261 0.9450 0.8872 50MeOH Me1 148 1.170 1.681 2.154 -0.3657 -0.3017 -0.3483 50MeOH O2 149 1.219 1.575 2.224 -0.3532 0.0081 0.1144 50MeOH H3 150 1.307 1.551 2.185 -0.7697 0.5278 -1.1983 51MeOH Me1 151 0.298 1.580 1.721 -0.1572 -0.1063 -0.6613 51MeOH O2 152 0.273 1.616 1.850 -0.0275 0.0079 -0.6681 51MeOH H3 153 0.241 1.711 1.849 2.3111 0.8729 0.4238 52MeOH Me1 154 1.106 1.149 1.236 0.2077 0.3855 -0.9390 52MeOH O2 155 1.196 1.049 1.252 0.1432 0.5319 0.4319 52MeOH H3 156 1.178 1.012 1.343 0.6743 -0.5171 0.1302 53MeOH Me1 157 0.995 1.855 0.077 -0.0335 0.2503 0.0711 53MeOH O2 158 0.945 1.974 0.035 0.3679 0.2867 -0.2958 53MeOH H3 159 0.861 1.955 -0.016 0.7703 -1.1596 -0.4708 54MeOH Me1 160 2.301 0.189 0.362 0.2893 0.1643 0.5352 54MeOH O2 161 2.194 0.111 0.395 0.1060 0.4414 0.5947 54MeOH H3 162 2.195 0.106 0.495 3.8006 -2.5198 0.6359 55MeOH Me1 163 2.256 1.273 0.847 -0.1460 0.5589 -1.3378 55MeOH O2 164 2.342 1.190 0.782 0.2126 0.2208 -0.4354 55MeOH H3 165 2.376 1.114 0.838 2.8099 2.1497 0.8400 56MeOH Me1 166 0.671 0.403 0.528 0.0373 -0.3440 -0.3841 56MeOH O2 167 0.618 0.297 0.595 -0.3167 0.0230 -0.0854 56MeOH H3 168 0.670 0.213 0.578 -0.0332 0.2545 -0.3722 57MeOH Me1 169 2.320 0.704 0.660 -0.9768 0.3367 -0.5596 57MeOH O2 170 2.248 0.591 0.637 -0.2922 -0.1447 -0.3875 57MeOH H3 171 2.224 0.553 0.727 0.4954 -0.9586 -0.5116 58MeOH Me1 172 1.000 0.058 0.360 -0.1173 -0.5562 -0.4142 58MeOH O2 173 1.078 0.153 0.302 -0.4299 0.1229 0.2654 58MeOH H3 174 1.132 0.104 0.234 -0.8296 2.1714 -1.6498 59MeOH Me1 175 0.980 0.974 1.589 0.1786 0.4545 -0.2515 59MeOH O2 176 1.049 0.923 1.484 0.4501 0.2748 0.0125 59MeOH H3 177 1.115 0.861 1.526 1.0296 -0.9713 -2.5723 60MeOH Me1 178 0.482 1.738 1.375 0.4606 0.8400 0.3721 60MeOH O2 179 0.424 1.634 1.439 -0.1539 0.5176 -0.6878 60MeOH H3 180 0.402 1.575 1.361 -0.0515 2.6784 -2.4433 61MeOH Me1 181 0.880 1.536 2.018 -0.5338 0.5391 -0.4314 61MeOH O2 182 0.809 1.546 2.134 -0.5246 0.3118 -0.4072 61MeOH H3 183 0.713 1.544 2.106 0.0646 -0.1228 -2.5923 62MeOH Me1 184 1.686 1.332 0.350 0.5268 0.3266 -0.1011 62MeOH O2 185 1.683 1.403 0.466 0.2173 0.4205 -0.1666 62MeOH H3 186 1.775 1.407 0.504 0.1075 -0.1035 0.1671 63MeOH Me1 187 2.283 1.950 0.483 0.0603 0.1812 -0.3452 63MeOH O2 188 2.413 1.973 0.449 -0.0384 0.6564 -0.4088 63MeOH H3 189 2.457 1.883 0.450 -0.1799 0.5724 1.4229 64MeOH Me1 190 0.644 2.246 2.134 -0.2773 0.0624 0.3307 64MeOH O2 191 0.579 2.153 2.209 0.0243 0.0291 0.5506 64MeOH H3 192 0.557 2.203 2.293 0.5530 2.2785 -0.5710 65MeOH Me1 193 0.621 2.130 0.139 -0.0292 -0.5680 0.0052 65MeOH O2 194 0.536 2.213 0.073 0.2803 -0.2035 0.0655 65MeOH H3 195 0.475 2.241 0.147 1.6364 1.5521 0.6208 66MeOH Me1 196 1.681 0.537 0.175 0.2433 0.2451 0.1136 66MeOH O2 197 1.740 0.441 0.251 0.4050 0.1405 -0.1445 66MeOH H3 198 1.814 0.399 0.197 -0.5206 -1.9320 0.1376 67MeOH Me1 199 0.762 2.263 1.336 -0.5494 0.0893 -0.2533 67MeOH O2 200 0.690 2.218 1.230 -0.6138 0.0128 -0.1768 67MeOH H3 201 0.752 2.222 1.152 1.2939 -0.8405 1.2171 68MeOH Me1 202 1.284 1.244 0.351 0.1061 0.0480 -0.0059 68MeOH O2 203 1.381 1.172 0.413 -0.0399 0.1583 0.3530 68MeOH H3 204 1.413 1.236 0.483 -0.9704 2.3313 -1.0898 69MeOH Me1 205 0.701 1.151 1.763 -1.2071 0.2461 0.2195 69MeOH O2 206 0.772 1.220 1.856 0.8459 -0.5329 -0.7049 69MeOH H3 207 0.705 1.222 1.931 -0.7924 -2.4901 -2.0320 70MeOH Me1 208 1.774 0.486 0.789 0.0644 -0.0362 0.0296 70MeOH O2 209 1.800 0.365 0.844 0.3059 0.0761 0.1661 70MeOH H3 210 1.712 0.317 0.838 0.3491 -0.0571 0.5860 71MeOH Me1 211 1.724 0.180 1.815 -0.3641 -0.3175 0.0389 71MeOH O2 212 1.616 0.216 1.742 -0.7490 -0.1597 0.6768 71MeOH H3 213 1.545 0.152 1.771 -0.4631 -0.7019 0.1984 72MeOH Me1 214 0.676 0.918 0.197 -0.1892 -0.0935 0.8748 72MeOH O2 215 0.742 0.802 0.221 0.1424 -0.0166 0.3500 72MeOH H3 216 0.678 0.746 0.275 0.8866 0.4910 1.8215 73MeOH Me1 217 1.838 1.945 2.273 -0.5053 -0.4109 0.6390 73MeOH O2 218 1.860 1.828 2.338 0.2777 -0.6484 -0.0339 73MeOH H3 219 1.929 1.853 2.406 2.0678 0.5446 -2.1615 74MeOH Me1 220 0.090 0.232 1.525 1.3019 0.0287 0.0814 74MeOH O2 221 0.121 0.328 1.433 -0.0650 0.5745 0.1562 74MeOH H3 222 0.193 0.291 1.374 1.7843 2.1083 1.3307 75MeOH Me1 223 2.012 0.708 1.872 -0.1307 -0.6032 0.2553 75MeOH O2 224 2.127 0.671 1.934 0.0153 -0.3773 0.1218 75MeOH H3 225 2.136 0.725 2.018 -0.3514 0.3119 -0.2774 76MeOH Me1 226 2.278 1.112 0.449 0.2105 -0.5557 0.0747 76MeOH O2 227 2.323 1.227 0.506 -0.1111 -0.4541 0.1227 76MeOH H3 228 2.329 1.220 0.606 1.6401 0.6104 0.1246 77MeOH Me1 229 1.950 1.563 2.003 -0.0305 0.4879 -0.2251 77MeOH O2 230 1.920 1.485 1.896 -0.4652 -0.0136 0.2564 77MeOH H3 231 1.942 1.528 1.808 0.3830 0.0538 0.4959 78MeOH Me1 232 1.062 0.060 1.364 -0.5494 -0.1208 0.1934 78MeOH O2 233 0.988 0.174 1.366 0.2291 0.4089 -0.5840 78MeOH H3 234 1.001 0.225 1.281 0.1926 1.8141 0.2115 79MeOH Me1 235 2.200 0.467 0.054 0.3072 -0.3336 -0.1175 79MeOH O2 236 2.265 0.426 0.166 0.4488 -0.0159 -0.0859 79MeOH H3 237 2.205 0.454 0.241 0.7534 -1.4203 0.7231 80MeOH Me1 238 2.277 1.115 1.283 0.2071 0.4302 -0.1301 80MeOH O2 239 2.360 1.014 1.320 -0.1143 -0.0104 -0.6030 80MeOH H3 240 2.437 1.021 1.255 2.5709 -1.3143 2.1992 81MeOH Me1 241 1.012 1.470 0.036 0.2876 -0.2177 0.0578 81MeOH O2 242 0.876 1.460 0.038 0.3000 -0.3591 0.1989 81MeOH H3 243 0.839 1.456 -0.055 -2.8039 -1.7587 1.3586 82MeOH Me1 244 0.238 1.409 0.706 -0.4587 -0.1155 -0.0083 82MeOH O2 245 0.250 1.487 0.596 0.1980 -0.2909 -0.0593 82MeOH H3 246 0.205 1.429 0.528 1.0416 0.5788 -1.4160 83MeOH Me1 247 0.137 0.654 1.294 -0.5147 0.3443 -0.1192 83MeOH O2 248 0.239 0.743 1.277 -0.0622 -0.2475 -0.5835 83MeOH H3 249 0.321 0.687 1.280 -1.0784 -1.9661 -2.4457 84MeOH Me1 250 0.917 0.452 0.258 0.1019 -0.0155 0.3452 84MeOH O2 251 1.013 0.432 0.353 0.2086 -0.1349 0.2102 84MeOH H3 252 1.028 0.333 0.359 1.2262 0.0688 1.2768 85MeOH Me1 253 0.933 0.144 0.785 -0.1290 0.0990 0.3245 85MeOH O2 254 0.837 0.048 0.786 -0.1079 0.0804 0.4996 85MeOH H3 255 0.798 0.046 0.694 0.0306 -2.0789 0.4382 86MeOH Me1 256 0.834 0.446 1.781 -0.5980 0.7283 0.4075 86MeOH O2 257 0.945 0.486 1.847 0.1080 -0.1920 -0.2061 86MeOH H3 258 0.983 0.403 1.886 -1.2729 -0.2957 0.9950 87MeOH Me1 259 0.737 2.090 1.746 0.1281 0.2370 0.5407 87MeOH O2 260 0.773 2.216 1.711 0.4620 0.1859 0.6951 87MeOH H3 261 0.867 2.205 1.680 1.0907 0.8849 2.2325 88MeOH Me1 262 1.054 0.564 2.154 -0.2186 0.0035 0.4414 88MeOH O2 263 1.014 0.542 2.283 -0.4813 -0.4186 0.2917 88MeOH H3 264 0.953 0.619 2.302 0.9741 1.1484 -0.9719 89MeOH Me1 265 2.406 1.190 2.290 -0.5532 -0.4958 -0.1742 89MeOH O2 266 2.308 1.281 2.267 -0.1609 0.0941 0.4545 89MeOH H3 267 2.222 1.235 2.288 0.9393 -3.0271 -1.3403 90MeOH Me1 268 2.355 1.703 1.652 -1.0461 0.0724 -0.5051 90MeOH O2 269 2.295 1.636 1.753 -0.0353 0.1227 0.1429 90MeOH H3 270 2.347 1.642 1.838 0.6801 1.2160 -0.3579 91MeOH Me1 271 2.245 1.050 1.729 -0.4954 -0.3538 -0.1756 91MeOH O2 272 2.119 1.005 1.754 -0.5665 0.1019 0.3060 91MeOH H3 273 2.106 1.001 1.853 -2.3375 -0.9400 0.0746 92MeOH Me1 274 1.347 2.091 0.983 -0.0943 -0.0814 -0.2922 92MeOH O2 275 1.389 2.211 0.935 -0.1881 0.2375 0.4159 92MeOH H3 276 1.331 2.229 0.856 -1.3942 1.2592 1.4705 93MeOH Me1 277 1.523 1.213 1.132 0.5716 -0.3748 -0.2201 93MeOH O2 278 1.440 1.179 1.235 0.3462 0.3240 -0.1682 93MeOH H3 279 1.368 1.112 1.219 -0.3622 0.2571 2.6865 94MeOH Me1 280 1.080 0.895 0.959 -0.1768 -0.2079 0.4070 94MeOH O2 281 1.207 0.943 0.971 0.0429 -0.6769 -0.0274 94MeOH H3 282 1.212 0.967 1.068 0.2384 -1.2614 0.1128 95MeOH Me1 283 0.796 1.526 1.483 -0.3094 -0.1535 -0.4213 95MeOH O2 284 0.715 1.445 1.556 -0.2960 -0.1318 -0.3834 95MeOH H3 285 0.740 1.460 1.651 -1.1669 1.0950 -0.3286 96MeOH Me1 286 0.183 0.322 0.087 0.1458 -0.3933 0.1463 96MeOH O2 287 0.137 0.381 0.201 -0.4107 0.4096 -0.4815 96MeOH H3 288 0.038 0.387 0.192 -0.7035 1.6556 2.5948 97MeOH Me1 289 0.884 0.546 0.904 -0.3462 0.6091 -0.1846 97MeOH O2 290 1.006 0.558 0.964 -0.0420 -0.5064 -0.5478 97MeOH H3 291 0.989 0.583 1.059 -1.1110 -0.5036 -0.7258 98MeOH Me1 292 0.497 0.514 0.229 0.3537 -0.1737 -0.0158 98MeOH O2 293 0.523 0.632 0.291 -0.1369 0.0961 -0.3185 98MeOH H3 294 0.483 0.625 0.382 1.1397 -0.3540 0.2405 99MeOH Me1 295 1.763 1.073 0.111 -0.2158 -0.0485 0.1433 99MeOH O2 296 1.825 1.127 0.003 -0.0890 0.0165 0.2493 99MeOH H3 297 1.761 1.136 -0.073 1.2197 -0.5700 -0.9664 100MeOH Me1 298 2.005 0.117 0.700 0.0184 -0.0929 0.3977 100MeOH O2 299 2.140 0.112 0.689 0.0068 0.0981 0.1756 100MeOH H3 300 2.174 0.109 0.783 0.1881 -0.4603 0.0927 101MeOH Me1 301 0.833 0.803 1.917 0.0723 0.3143 -0.2116 101MeOH O2 302 0.956 0.779 1.864 0.1041 -0.1674 0.0777 101MeOH H3 303 0.979 0.685 1.838 0.8620 -0.1850 0.7716 102MeOH Me1 304 0.408 0.469 1.533 0.5067 -0.6167 0.7578 102MeOH O2 305 0.407 0.371 1.627 -0.3914 -0.6644 0.7044 102MeOH H3 306 0.381 0.287 1.578 2.0531 -0.0729 -1.9045 103MeOH Me1 307 0.714 1.172 1.315 -0.4604 -0.3607 -0.6958 103MeOH O2 308 0.659 1.294 1.342 0.2495 -0.1990 0.0475 103MeOH H3 309 0.693 1.329 1.430 -0.6129 -1.0463 0.7434 104MeOH Me1 310 0.913 1.612 0.550 -0.3902 0.1525 0.2641 104MeOH O2 311 0.851 1.720 0.496 0.3366 0.3264 -0.2291 104MeOH H3 312 0.831 1.696 0.402 1.5871 0.9408 -0.6819 105MeOH Me1 313 0.917 1.879 1.415 0.3580 0.1009 -0.1035 105MeOH O2 314 0.987 1.987 1.372 0.1892 0.1937 -0.1405 105MeOH H3 315 1.064 1.948 1.323 0.7404 0.4738 0.4896 106MeOH Me1 316 1.908 0.486 2.141 -0.3138 0.6715 0.3285 106MeOH O2 317 1.855 0.440 2.257 -0.0360 -0.3470 0.0665 106MeOH H3 318 1.756 0.427 2.252 -0.0064 -1.0627 0.9781 107MeOH Me1 319 2.333 1.847 0.071 0.3493 -0.5394 -1.0292 107MeOH O2 320 2.299 1.953 -0.007 0.6059 0.3116 0.0091 107MeOH H3 321 2.211 1.975 0.034 0.8149 0.7739 0.2229 108MeOH Me1 322 0.464 1.446 1.126 -0.5576 0.5264 -0.4131 108MeOH O2 323 0.404 1.433 1.247 0.1887 -0.2184 -0.1136 108MeOH H3 324 0.461 1.367 1.296 3.1968 1.4045 -1.1623 109MeOH Me1 325 1.088 2.099 0.373 0.3922 -0.0026 0.2549 109MeOH O2 326 1.074 2.149 0.499 -0.2983 0.2338 0.0888 109MeOH H3 327 1.045 2.064 0.543 0.3024 1.1462 2.3470 110MeOH Me1 328 1.811 2.092 0.591 0.5450 -0.1956 -0.0505 110MeOH O2 329 1.860 2.185 0.678 -0.4815 0.5937 -0.2948 110MeOH H3 330 1.797 2.262 0.671 0.5054 1.3869 -0.6944 111MeOH Me1 331 1.296 1.946 1.357 0.0867 -0.0692 0.0950 111MeOH O2 332 1.217 1.914 1.251 0.5520 0.1472 -0.3211 111MeOH H3 333 1.277 1.855 1.196 0.1405 -0.3949 -0.1923 112MeOH Me1 334 0.646 0.122 1.566 0.6075 -0.1444 -0.5253 112MeOH O2 335 0.672 0.077 1.691 0.3633 0.5477 -0.2213 112MeOH H3 336 0.698 -0.020 1.697 -0.1285 0.4804 2.0486 113MeOH Me1 337 0.515 0.175 -0.014 0.0296 -0.1642 -0.8358 113MeOH O2 338 0.604 0.261 0.043 -0.3724 -0.2549 -0.0620 113MeOH H3 339 0.612 0.339 -0.018 0.9041 -2.6964 -3.3403 114MeOH Me1 340 1.778 1.695 0.503 -0.0721 0.5259 0.5849 114MeOH O2 341 1.910 1.718 0.486 0.0694 -0.2783 0.5496 114MeOH H3 342 1.967 1.696 0.566 -0.1472 2.6183 1.6407 115MeOH Me1 343 0.387 0.098 0.692 0.0683 0.0470 0.4091 115MeOH O2 344 0.430 0.039 0.577 0.0153 -0.4587 0.6495 115MeOH H3 345 0.384 -0.048 0.562 1.7069 -1.4298 0.7467 116MeOH Me1 346 0.145 2.018 1.093 0.1873 -0.2254 -0.2254 116MeOH O2 347 0.250 1.932 1.095 0.5133 0.1729 -0.0797 116MeOH H3 348 0.331 1.989 1.108 1.1922 -0.3616 -1.6915 117MeOH Me1 349 1.386 0.103 0.121 -0.0951 -0.5465 -0.0700 117MeOH O2 350 1.294 0.016 0.171 -0.7968 0.3598 0.2256 117MeOH H3 351 1.346 -0.069 0.166 -0.7783 0.4552 -1.7236 118MeOH Me1 352 1.143 1.303 0.931 0.1652 -0.0341 -0.6022 118MeOH O2 353 1.015 1.344 0.911 -0.0848 -0.4233 0.1881 118MeOH H3 354 0.953 1.268 0.894 -0.3683 0.0014 -0.7126 119MeOH Me1 355 2.026 2.338 2.241 0.0505 -0.3130 -0.3936 119MeOH O2 356 2.063 2.217 2.292 0.3372 0.1332 0.4678 119MeOH H3 357 2.127 2.175 2.227 0.4644 -1.1921 1.4023 120MeOH Me1 358 1.972 2.391 1.506 0.2291 0.2049 0.1417 120MeOH O2 359 1.991 2.371 1.639 0.1606 0.8171 0.2503 120MeOH H3 360 2.072 2.313 1.633 0.7553 1.7558 -2.8759 121MeOH Me1 361 0.213 0.909 1.638 0.2282 -0.5358 0.0102 121MeOH O2 362 0.311 0.931 1.546 -0.0757 -0.4457 -0.2914 121MeOH H3 363 0.266 0.893 1.466 0.8203 -0.5436 -0.7607 122MeOH Me1 364 1.586 0.289 2.155 0.6839 0.0942 -0.1655 122MeOH O2 365 1.584 0.425 2.155 -0.4064 0.0843 0.1547 122MeOH H3 366 1.533 0.443 2.070 3.1407 0.4781 -2.1044 123MeOH Me1 367 2.147 0.766 1.497 -0.5815 -0.0847 -0.1936 123MeOH O2 368 2.282 0.765 1.481 -0.5989 0.4177 -0.3722 123MeOH H3 369 2.313 0.817 1.401 -0.8715 -3.3059 -3.1916 124MeOH Me1 370 -0.010 0.876 0.984 -0.3801 0.4892 0.0499 124MeOH O2 371 0.036 0.998 0.945 -0.1844 0.1683 -0.7482 124MeOH H3 372 0.105 1.006 1.017 -0.6070 -1.2677 -0.1430 125MeOH Me1 373 0.978 0.137 1.827 -0.4930 -0.1264 0.5252 125MeOH O2 374 1.056 0.218 1.903 0.0166 -0.3531 0.2517 125MeOH H3 375 1.122 0.155 1.945 1.0631 0.7378 0.3009 126MeOH Me1 376 1.996 0.869 0.836 -0.2853 -0.2772 -0.5522 126MeOH O2 377 2.029 0.749 0.891 -0.1832 0.1941 0.4386 126MeOH H3 378 1.958 0.728 0.958 -0.2061 3.1495 1.4953 127MeOH Me1 379 1.776 1.519 0.831 0.2366 0.1909 -0.6067 127MeOH O2 380 1.716 1.596 0.925 -0.0386 0.1435 -0.7428 127MeOH H3 381 1.671 1.664 0.868 -1.1916 0.0687 0.0515 128MeOH Me1 382 0.279 0.060 1.892 -0.5475 0.0313 0.0387 128MeOH O2 383 0.212 0.024 1.779 -0.2014 0.4671 -0.3073 128MeOH H3 384 0.279 -0.030 1.728 -1.3903 -2.1876 0.7471 129MeOH Me1 385 1.464 1.814 2.250 0.0194 0.3091 0.5895 129MeOH O2 386 1.518 1.792 2.373 0.3502 -0.4876 0.3066 129MeOH H3 387 1.613 1.825 2.373 0.3305 -0.4287 -0.0448 130MeOH Me1 388 0.585 1.296 0.172 0.4433 -0.2827 -0.2110 130MeOH O2 389 0.555 1.340 0.297 -0.0471 0.0764 -0.4529 130MeOH H3 390 0.460 1.369 0.300 -0.4344 -1.2307 0.8896 131MeOH Me1 391 0.377 0.111 1.251 0.0190 -0.6436 0.0179 131MeOH O2 392 0.349 0.241 1.279 0.5210 -0.4669 -0.2844 131MeOH H3 393 0.382 0.301 1.206 -0.1456 0.6377 0.2856 132MeOH Me1 394 1.382 1.977 0.522 0.1562 0.3898 -0.0080 132MeOH O2 395 1.449 1.859 0.519 0.0205 0.3058 0.2736 132MeOH H3 396 1.455 1.832 0.423 1.2333 -0.6010 0.5694 133MeOH Me1 397 0.470 1.797 0.856 0.7274 0.3257 -0.2147 133MeOH O2 398 0.383 1.755 0.953 0.4931 0.5655 -0.3203 133MeOH H3 399 0.342 1.833 0.999 -0.0538 -0.5467 1.1295 134MeOH Me1 400 1.511 2.220 2.127 0.1961 -0.0408 -0.5465 134MeOH O2 401 1.632 2.276 2.151 -0.0278 0.4433 -0.5506 134MeOH H3 402 1.688 2.264 2.068 0.9613 -1.3690 0.3273 135MeOH Me1 403 1.378 0.525 0.914 -0.5884 0.1249 0.5719 135MeOH O2 404 1.437 0.466 1.021 -0.1328 -0.3960 0.0370 135MeOH H3 405 1.467 0.529 1.092 0.9192 -0.4527 -0.3396 136MeOH Me1 406 1.135 0.226 1.024 0.8745 0.5422 -0.0407 136MeOH O2 407 1.058 0.281 1.121 0.8019 0.3530 0.0091 136MeOH H3 408 1.101 0.369 1.144 0.8517 0.5712 -0.8678 137MeOH Me1 409 0.398 0.649 0.686 0.6729 0.2612 0.5299 137MeOH O2 410 0.430 0.600 0.563 -0.4053 0.1997 0.2642 137MeOH H3 411 0.378 0.516 0.548 0.9769 -0.6951 0.3639 138MeOH Me1 412 1.783 2.163 1.001 -0.5221 -0.5541 -0.1068 138MeOH O2 413 1.873 2.074 0.949 0.3553 0.3511 -0.1698 138MeOH H3 414 1.899 2.113 0.861 1.1659 -1.7061 -0.8959 139MeOH Me1 415 0.063 1.438 1.409 -0.4008 0.4793 0.2107 139MeOH O2 416 0.116 1.495 1.298 0.2436 -0.1525 0.1853 139MeOH H3 417 0.207 1.456 1.289 0.1434 -0.2467 -0.4483 140MeOH Me1 418 1.781 0.558 1.101 -0.2491 0.1906 -0.1668 140MeOH O2 419 1.829 0.684 1.086 -0.4132 0.2749 0.0229 140MeOH H3 420 1.797 0.738 1.164 -1.0853 -0.8362 0.5294 141MeOH Me1 421 0.379 2.039 0.512 -0.0832 0.3322 -0.1532 141MeOH O2 422 0.464 2.138 0.474 0.0564 0.3229 0.1341 141MeOH H3 423 0.435 2.182 0.390 1.2100 -0.0949 -0.5011 142MeOH Me1 424 0.352 1.022 2.268 0.3606 0.0837 0.1775 142MeOH O2 425 0.448 1.028 2.365 0.1190 0.1835 0.4104 142MeOH H3 426 0.410 1.043 2.456 1.2838 3.4766 0.4935 143MeOH Me1 427 1.601 1.931 0.798 0.1869 0.2163 -0.3555 143MeOH O2 428 1.621 1.803 0.754 -0.2563 -0.0890 0.3135 143MeOH H3 429 1.549 1.775 0.691 0.9173 -0.1684 -1.0266 144MeOH Me1 430 2.181 0.807 0.331 -0.4071 0.0162 -0.0410 144MeOH O2 431 2.164 0.698 0.251 -0.0461 -0.0963 0.0372 144MeOH H3 432 2.122 0.637 0.318 -1.5794 0.4560 -0.3831 145MeOH Me1 433 1.549 0.829 0.879 -0.2942 -0.6937 -0.0164 145MeOH O2 434 1.486 0.916 0.963 0.3573 0.1105 -0.3527 145MeOH H3 435 1.392 0.908 0.932 -0.2949 -0.0965 1.5396 146MeOH Me1 436 0.782 1.592 1.030 -0.0580 -0.2596 -0.0470 146MeOH O2 437 0.814 1.543 0.907 0.7604 0.1062 0.0118 146MeOH H3 438 0.897 1.487 0.905 2.0603 1.9571 -1.2760 147MeOH Me1 439 1.328 2.069 0.054 -0.6300 0.1087 0.6307 147MeOH O2 440 1.397 2.135 0.151 -0.1219 -0.1599 0.4590 147MeOH H3 441 1.483 2.087 0.164 -0.2766 -0.8299 -0.8233 148MeOH Me1 442 0.760 2.294 0.513 -0.0662 -0.1956 -0.6945 148MeOH O2 443 0.700 2.414 0.533 -0.2261 -0.3518 -0.2469 148MeOH H3 444 0.600 2.405 0.540 -0.3670 0.9153 -0.4338 149MeOH Me1 445 2.256 2.260 1.753 -0.0614 -0.2329 -0.1305 149MeOH O2 446 2.203 2.207 1.639 -0.2792 0.1679 -0.2162 149MeOH H3 447 2.280 2.165 1.590 1.4924 1.7135 1.0616 150MeOH Me1 448 2.089 1.982 1.833 -0.2348 -0.4181 0.0703 150MeOH O2 449 2.035 2.049 1.939 0.2130 -0.1779 0.1475 150MeOH H3 450 2.113 2.068 1.998 1.2710 -0.5475 -1.0757 151MeOH Me1 451 1.073 2.129 2.007 -0.2968 -0.0595 0.7120 151MeOH O2 452 1.083 2.252 2.066 -0.1815 0.0602 0.4418 151MeOH H3 453 1.030 2.241 2.150 -1.0538 0.3259 -0.0637 152MeOH Me1 454 0.698 1.830 2.204 0.1123 -0.2126 -0.0225 152MeOH O2 455 0.727 1.944 2.273 -0.2678 -0.6452 0.8690 152MeOH H3 456 0.661 2.014 2.246 0.5817 -1.2037 -3.4736 153MeOH Me1 457 1.286 0.249 1.587 0.1094 -0.1323 -0.0823 153MeOH O2 458 1.341 0.129 1.557 0.1017 -0.3050 0.5928 153MeOH H3 459 1.374 0.085 1.641 -1.3227 -1.1410 0.7380 154MeOH Me1 460 1.119 1.239 2.165 -0.1314 0.0883 0.2803 154MeOH O2 461 1.139 1.345 2.081 0.2335 -0.1185 0.1056 154MeOH H3 462 1.152 1.431 2.130 1.3748 0.2090 -0.7293 155MeOH Me1 463 0.667 0.258 2.026 -0.7434 0.1779 -0.7048 155MeOH O2 464 0.576 0.341 2.085 -0.4680 0.2344 -0.3574 155MeOH H3 465 0.546 0.401 2.012 -0.2945 0.6798 -0.0653 156MeOH Me1 466 0.726 1.159 0.853 0.0572 0.0792 -0.4615 156MeOH O2 467 0.861 1.142 0.849 0.0181 -0.6387 0.8167 156MeOH H3 468 0.877 1.071 0.780 0.5776 0.2185 0.0352 157MeOH Me1 469 2.010 1.831 1.499 0.1831 0.0653 0.0509 157MeOH O2 470 1.975 1.730 1.583 0.2046 0.2571 0.2887 157MeOH H3 471 2.031 1.650 1.563 -1.0334 -1.2314 2.3951 158MeOH Me1 472 0.072 0.585 1.692 0.0625 -0.6708 -0.1169 158MeOH O2 473 0.066 0.673 1.796 0.1956 -0.3084 -0.4168 158MeOH H3 474 -0.031 0.695 1.802 0.1553 -0.2260 -1.2209 159MeOH Me1 475 2.030 0.418 1.475 0.2015 0.0204 0.0473 159MeOH O2 476 1.945 0.360 1.387 0.4533 0.1081 -0.2526 159MeOH H3 477 1.860 0.324 1.425 0.0042 -1.8637 -2.8479 160MeOH Me1 478 0.922 0.233 2.348 0.4041 0.5086 -0.3990 160MeOH O2 479 1.049 0.280 2.352 0.2601 0.8562 0.3046 160MeOH H3 480 1.049 0.369 2.305 -0.0713 -0.0600 -1.5216 161MeOH Me1 481 0.907 1.280 0.426 0.0025 -0.0308 0.1829 161MeOH O2 482 0.974 1.186 0.499 0.7524 0.2412 -0.1491 161MeOH H3 483 0.919 1.141 0.569 -0.9712 1.4561 -0.6515 162MeOH Me1 484 0.778 0.460 1.367 0.0899 0.2111 -0.3688 162MeOH O2 485 0.689 0.456 1.265 -0.4916 -0.1844 0.1404 162MeOH H3 486 0.724 0.389 1.200 0.7014 -1.0408 1.6095 163MeOH Me1 487 2.080 1.275 0.152 1.0283 0.5091 -0.6220 163MeOH O2 488 2.081 1.234 0.022 0.0559 0.4432 -0.6152 163MeOH H3 489 1.989 1.199 0.004 0.7298 -0.7929 -1.9245 164MeOH Me1 490 0.484 0.660 1.102 -0.4361 0.2889 0.0045 164MeOH O2 491 0.498 0.657 1.237 -0.3583 0.5363 0.0022 164MeOH H3 492 0.562 0.581 1.250 -3.5530 -2.4125 -0.0870 165MeOH Me1 493 0.247 2.127 2.214 0.2224 -0.3229 0.3148 165MeOH O2 494 0.330 2.070 2.122 0.3176 0.3711 -0.0356 165MeOH H3 495 0.423 2.090 2.153 0.4268 -0.1885 -0.0063 166MeOH Me1 496 0.636 0.769 1.568 -0.4670 -0.3992 0.1860 166MeOH O2 497 0.597 0.892 1.524 0.3157 -0.3165 -0.2980 166MeOH H3 498 0.498 0.893 1.514 0.2736 0.3655 0.1371 167MeOH Me1 499 1.469 1.343 0.704 0.8266 -0.1481 0.2468 167MeOH O2 500 1.492 1.475 0.682 -0.3322 0.0072 -0.1025 167MeOH H3 501 1.561 1.482 0.609 0.0759 0.2524 0.3085 168MeOH Me1 502 0.172 0.345 0.554 0.3016 0.2638 0.4384 168MeOH O2 503 0.254 0.412 0.468 0.1952 0.5183 0.5348 168MeOH H3 504 0.212 0.394 0.379 0.4155 0.1116 0.5096 169MeOH Me1 505 0.372 0.980 0.350 -0.8027 -0.8705 0.0105 169MeOH O2 506 0.307 1.035 0.244 -0.3526 -0.2521 0.0512 169MeOH H3 507 0.227 0.983 0.218 0.1246 -1.2475 0.5091 170MeOH Me1 508 1.404 2.336 1.259 0.2177 0.1603 -0.2236 170MeOH O2 509 1.390 2.294 1.388 0.0011 0.1591 -0.2477 170MeOH H3 510 1.348 2.364 1.445 1.1783 0.0567 0.7823 171MeOH Me1 511 1.344 0.885 0.246 -0.1342 -0.0335 -0.0552 171MeOH O2 512 1.415 0.786 0.184 -0.2493 -0.1173 -0.0540 171MeOH H3 513 1.366 0.700 0.196 0.7578 -1.4839 -4.1628 172MeOH Me1 514 1.579 0.242 1.377 0.0871 -0.4826 0.3405 172MeOH O2 515 1.682 0.264 1.464 -0.2735 0.0528 0.6316 172MeOH H3 516 1.652 0.232 1.553 -0.1833 3.3186 1.9871 173MeOH Me1 517 1.315 1.914 1.824 0.4703 -0.1252 -0.4618 173MeOH O2 518 1.370 2.010 1.904 0.1066 -0.0743 -0.2692 173MeOH H3 519 1.463 1.977 1.919 -0.3873 -1.1868 0.4663 174MeOH Me1 520 1.020 1.033 0.144 0.3359 0.2434 -0.8014 174MeOH O2 521 0.937 1.137 0.116 0.2613 0.3741 -0.1041 174MeOH H3 522 0.884 1.180 0.189 0.1828 -0.5549 0.4104 175MeOH Me1 523 1.341 1.678 0.264 -0.3940 0.1661 0.4322 175MeOH O2 524 1.420 1.788 0.251 -0.3031 0.0844 0.2993 175MeOH H3 525 1.435 1.798 0.152 -1.8434 0.1262 0.0487 176MeOH Me1 526 1.129 2.208 1.604 -0.4381 0.1693 -0.0126 176MeOH O2 527 1.003 2.165 1.579 -0.2280 -0.1283 -0.5688 176MeOH H3 528 1.003 2.124 1.488 1.9389 0.4524 -0.8799 177MeOH Me1 529 1.342 0.688 1.575 0.3878 -0.2235 0.0337 177MeOH O2 530 1.228 0.762 1.590 0.3521 -0.1371 -0.6154 177MeOH H3 531 1.244 0.795 1.683 -1.0459 -0.1105 -0.3671 178MeOH Me1 532 0.090 1.646 1.045 -0.1415 0.0759 0.7673 178MeOH O2 533 -0.025 1.587 1.086 -0.4252 0.1317 0.0650 178MeOH H3 534 -0.002 1.543 1.173 2.5950 -1.7710 -1.5275 179MeOH Me1 535 1.869 0.151 1.166 -0.4359 -0.6048 -0.1382 179MeOH O2 536 1.895 0.132 1.034 0.6413 0.5004 -0.0950 179MeOH H3 537 1.853 0.197 0.971 -0.5352 -1.0733 -1.0020 180MeOH Me1 538 1.604 0.134 0.513 0.5603 0.0948 0.7049 180MeOH O2 539 1.617 -0.001 0.499 0.6779 0.1736 0.0109 180MeOH H3 540 1.637 -0.030 0.406 -1.5467 -0.2164 -0.4078 181MeOH Me1 541 1.380 1.191 1.585 0.3060 -0.3334 0.5068 181MeOH O2 542 1.285 1.132 1.506 0.3391 -0.2310 0.3910 181MeOH H3 543 1.313 1.150 1.412 1.0602 1.8960 0.9369 182MeOH Me1 544 1.602 0.934 0.509 -0.1298 -0.6468 0.3479 182MeOH O2 545 1.717 0.861 0.512 0.0610 -0.3734 -0.2260 182MeOH H3 546 1.693 0.769 0.543 0.1232 -0.2296 0.2695 183MeOH Me1 547 1.496 1.587 1.921 -0.2741 -0.1486 -0.6328 183MeOH O2 548 1.472 1.563 2.053 -0.5268 -0.1833 -0.6865 183MeOH H3 549 1.561 1.561 2.097 -0.7434 3.3513 0.2850 184MeOH Me1 550 0.426 1.454 2.104 0.2124 -0.2934 0.5224 184MeOH O2 551 0.472 1.567 2.044 0.0852 -0.6800 -0.3147 184MeOH H3 552 0.396 1.590 1.984 -0.3446 0.4703 0.6305 185MeOH Me1 553 1.311 0.485 0.103 -0.6252 0.0774 0.1152 185MeOH O2 554 1.278 0.569 0.205 -0.0536 -0.0106 0.3724 185MeOH H3 555 1.202 0.536 0.261 0.1159 2.2902 2.1368 186MeOH Me1 556 1.312 1.616 1.481 -0.7476 0.0014 0.4226 186MeOH O2 557 1.382 1.651 1.593 0.2065 -0.4929 -0.0089 186MeOH H3 558 1.480 1.640 1.577 0.1258 -0.9192 -0.2440 187MeOH Me1 559 1.672 0.598 1.591 -0.1294 0.3195 0.0288 187MeOH O2 560 1.633 0.660 1.476 0.1358 0.3676 -0.0369 187MeOH H3 561 1.720 0.699 1.447 1.0729 -0.8596 0.9782 188MeOH Me1 562 2.089 2.096 0.212 -0.4576 0.3120 -0.1148 188MeOH O2 563 2.069 2.026 0.098 0.1510 -0.2190 0.0986 188MeOH H3 564 2.043 2.089 0.025 1.4925 0.3551 0.0972 189MeOH Me1 565 1.205 0.836 0.537 0.8610 -0.0983 0.3772 189MeOH O2 566 1.111 0.768 0.608 -0.0765 0.6878 -0.0856 189MeOH H3 567 1.129 0.671 0.595 1.2182 1.2559 -3.4215 190MeOH Me1 568 0.332 1.068 0.816 0.1604 0.4796 0.3492 190MeOH O2 569 0.446 1.038 0.749 -0.1833 -0.2803 0.0890 190MeOH H3 570 0.477 1.113 0.689 1.3161 -1.1715 -0.2993 191MeOH Me1 571 0.657 1.658 0.200 -0.1541 -0.2869 -0.7231 191MeOH O2 572 0.770 1.605 0.255 -0.4448 -0.1715 -0.0055 191MeOH H3 573 0.795 1.535 0.188 -2.5864 -1.6776 0.6827 192MeOH Me1 574 1.505 1.654 1.175 -0.1260 0.2950 0.1264 192MeOH O2 575 1.388 1.704 1.127 -0.1096 0.2109 0.0002 192MeOH H3 576 1.392 1.694 1.028 2.5851 0.0946 0.0476 193MeOH Me1 577 0.367 0.589 1.889 -0.1581 -0.2971 0.0445 193MeOH O2 578 0.459 0.490 1.879 0.1504 -0.0064 -0.0286 193MeOH H3 579 0.450 0.438 1.793 -0.7905 -0.4897 0.3428 194MeOH Me1 580 0.110 0.968 2.026 -0.5272 -0.2442 -0.1038 194MeOH O2 581 0.140 0.836 2.014 1.0652 0.0778 0.1211 194MeOH H3 582 0.098 0.805 1.930 -0.8059 0.2964 0.9390 195MeOH Me1 583 0.118 0.707 0.211 -0.6502 -0.5158 0.3225 195MeOH O2 584 0.069 0.830 0.179 0.1598 -0.1787 0.3710 195MeOH H3 585 0.002 0.816 0.106 1.1190 0.6574 -0.7022 196MeOH Me1 586 0.746 0.132 1.125 0.1721 -0.6285 -0.3817 196MeOH O2 587 0.788 0.254 1.082 0.9331 -0.7802 -0.0692 196MeOH H3 588 0.888 0.255 1.090 0.8484 -1.8939 1.8820 197MeOH Me1 589 0.526 2.120 0.956 -0.2238 0.1721 0.6504 197MeOH O2 590 0.488 2.096 1.084 -0.4994 -0.3402 0.4749 197MeOH H3 591 0.555 2.144 1.141 -1.1432 0.2245 0.7762 198MeOH Me1 592 1.738 0.794 2.242 -0.4721 -0.4643 0.3726 198MeOH O2 593 1.756 0.895 2.153 -0.4814 -0.6137 0.1999 198MeOH H3 594 1.674 0.952 2.156 1.4490 2.4578 0.4829 199MeOH Me1 595 1.083 1.383 1.755 -0.2635 0.2425 0.4566 199MeOH O2 596 0.952 1.400 1.724 -0.1352 0.5631 0.0820 199MeOH H3 597 0.895 1.331 1.768 0.8289 -1.1464 -1.2454 200MeOH Me1 598 0.144 1.556 2.300 -0.3302 0.0493 0.0756 200MeOH O2 599 0.079 1.493 2.199 -0.0179 -0.3464 0.1194 200MeOH H3 600 0.020 1.418 2.229 1.6203 -1.7938 -0.1227 201MeOH Me1 601 1.354 0.772 2.270 0.1916 -0.0880 -0.6409 201MeOH O2 602 1.423 0.880 2.314 -0.2016 -0.0966 0.0056 201MeOH H3 603 1.441 0.866 2.411 -1.8296 1.8240 0.6469 202MeOH Me1 604 1.310 0.505 1.889 0.0713 0.2594 0.2108 202MeOH O2 605 1.368 0.614 1.947 0.3555 0.4022 -0.3324 202MeOH H3 606 1.306 0.690 1.932 0.0654 0.0896 -0.7516 203MeOH Me1 607 1.107 0.563 1.304 0.4497 0.2898 -0.0029 203MeOH O2 608 1.188 0.497 1.216 -0.2500 -0.4082 -0.1251 203MeOH H3 609 1.275 0.545 1.225 -0.2388 -0.5431 0.5249 204MeOH Me1 610 2.156 1.825 0.904 0.0929 -0.4536 -0.2497 204MeOH O2 611 2.222 1.710 0.872 -0.0163 -0.4497 -0.4913 204MeOH H3 612 2.255 1.682 0.962 0.8348 0.6301 -0.4420 205MeOH Me1 613 0.974 2.166 0.991 -0.4187 -0.3247 -0.8037 205MeOH O2 614 0.856 2.228 1.017 -0.0793 -0.1348 0.3240 205MeOH H3 615 0.850 2.290 0.939 -1.1900 -2.3144 -1.4399 206MeOH Me1 616 -0.027 2.292 0.119 0.0098 0.2134 -0.2289 206MeOH O2 617 0.058 2.330 0.020 0.4639 0.1595 0.1373 206MeOH H3 618 0.010 2.384 -0.049 0.6023 -0.6269 -0.5958 207MeOH Me1 619 0.678 0.675 2.282 -0.3835 0.3693 -0.2797 207MeOH O2 620 0.793 0.677 2.355 0.0404 0.3654 -0.9370 207MeOH H3 621 0.770 0.723 2.441 0.2255 0.4977 -0.9595 208MeOH Me1 622 2.233 0.066 1.071 -0.4256 -0.0616 0.3979 208MeOH O2 623 2.161 0.054 0.956 0.3634 0.4785 -0.1561 208MeOH H3 624 2.067 0.067 0.987 0.7137 -1.9601 2.3308 209MeOH Me1 625 0.863 1.964 0.710 0.3437 -0.0754 -0.0790 209MeOH O2 626 0.953 1.933 0.612 0.0466 -0.1522 -0.3281 209MeOH H3 627 0.918 1.851 0.567 0.4702 -0.7721 0.4381 210MeOH Me1 628 1.273 0.106 2.150 -0.0176 -0.1326 0.1398 210MeOH O2 629 1.240 0.061 2.026 0.3250 -0.1438 0.0508 210MeOH H3 630 1.173 -0.011 2.045 0.9683 -1.0209 -0.9183 211MeOH Me1 631 0.405 1.278 1.628 0.0323 -0.2460 0.1330 211MeOH O2 632 0.333 1.228 1.525 -0.0097 -0.6366 0.3505 211MeOH H3 633 0.327 1.128 1.525 -2.3806 -0.5468 0.4627 212MeOH Me1 634 0.111 2.305 0.530 -0.1275 -0.2917 -0.1027 212MeOH O2 635 0.076 2.255 0.409 -0.2087 -0.3271 -0.0643 212MeOH H3 636 0.037 2.165 0.422 2.2539 -1.9095 -2.4919 213MeOH Me1 637 1.199 0.999 1.894 -0.4637 0.0926 -0.4219 213MeOH O2 638 1.204 0.872 1.847 -0.0758 -0.2327 0.4682 213MeOH H3 639 1.109 0.839 1.839 -0.7421 1.9826 -2.5606 214MeOH Me1 640 0.417 2.171 1.562 -0.3288 0.5126 0.1256 214MeOH O2 641 0.442 2.252 1.668 -0.1965 0.5779 0.0446 214MeOH H3 642 0.534 2.238 1.705 0.2411 1.7889 -0.5411 215MeOH Me1 643 2.065 1.355 1.636 0.4628 -0.7016 -0.5393 215MeOH O2 644 2.093 1.487 1.619 -0.7124 -0.2819 0.5825 215MeOH H3 645 2.185 1.517 1.641 -0.4091 -0.2659 -0.6223 216MeOH Me1 646 1.553 1.235 1.902 0.4750 -0.0887 0.5102 216MeOH O2 647 1.666 1.241 1.826 0.1335 -0.5686 -0.0386 216MeOH H3 648 1.730 1.308 1.866 -0.4505 -0.0930 0.1183 2.38793 2.38793 2.38793