NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
20594 | 2g46 | 6997 | cing | 1-original | 6 | XPLOR/CNS | peak |
! F3 (1H): 0.03 ppm ! F2 (X): 0.3 ppm ! F1 (1H): 0.03 ppm !The last digit in peak ID is the spectrum number assi (( attr rmsd < 4.454 and attr rmsd > 4.394 ) and bondedto( attr rmsd < 58.802 and attr rmsd > 58.202 )) ( attr rmsd < 1.662 and attr rmsd > 1.602 ) 6 6 0 peak 902 volume 75.15190 ppm1 4.424 ppm2 1.632 assi (( attr rmsd < 4.454 and attr rmsd > 4.394 ) and bondedto( attr rmsd < 58.831 and attr rmsd > 58.231 )) ( attr rmsd < 1.476 and attr rmsd > 1.416 ) 6 6 0 peak 912 volume 15.99710 ppm1 4.424 ppm2 1.446 assi (( attr rmsd < 3.927 and attr rmsd > 3.867 ) and bondedto( attr rmsd < 55.806 and attr rmsd > 55.206 )) ( attr rmsd < 0.592 and attr rmsd > 0.532 ) 6 6 0 peak 1472 volume 3.74070 ppm1 3.897 ppm2 0.562 assi (( attr rmsd < 4.928 and attr rmsd > 4.868 ) and bondedto( attr rmsd < 54.923 and attr rmsd > 54.323 )) ( attr rmsd < 6.95 and attr rmsd > 6.89 ) 6 6 0 peak 1552 volume 64.01440 ppm1 4.898 ppm2 6.920 assi (( attr rmsd < 5.356 and attr rmsd > 5.296 ) and bondedto( attr rmsd < 54.176 and attr rmsd > 53.576 )) ( attr rmsd < 1.42 and attr rmsd > 1.36 ) 6 6 0 peak 1832 volume 43.63710 ppm1 5.326 ppm2 1.390 assi (( attr rmsd < 2.219 and attr rmsd > 2.159 ) and bondedto( attr rmsd < 35.84 and attr rmsd > 35.24 )) ( attr rmsd < 4.31 and attr rmsd > 4.25 ) 6 6 0 peak 3152 volume 21.65500 ppm1 2.189 ppm2 4.280 assi (( attr rmsd < 2.443 and attr rmsd > 2.383 ) and bondedto( attr rmsd < 34.182 and attr rmsd > 33.582 )) ( attr rmsd < 4.488 and attr rmsd > 4.428 ) 6 6 0 peak 3212 volume 21.17670 ppm1 2.413 ppm2 4.458 assi (( attr rmsd < 1.588 and attr rmsd > 1.528 ) and bondedto( attr rmsd < 25.6 and attr rmsd > 25 )) ( attr rmsd < 3.892 and attr rmsd > 3.832 ) 6 6 0 peak 4212 volume 166.41650 ppm1 1.558 ppm2 3.862 assi (( attr rmsd < 1.583 and attr rmsd > 1.523 ) and bondedto( attr rmsd < 25.6 and attr rmsd > 25 )) ( attr rmsd < 3.148 and attr rmsd > 3.088 ) 6 6 0 peak 4222 volume 39.36060 ppm1 1.553 ppm2 3.118 assi (( attr rmsd < 0.943 and attr rmsd > 0.883 ) and bondedto( attr rmsd < 25.334 and attr rmsd > 24.734 )) ( attr rmsd < 2.756 and attr rmsd > 2.696 ) 6 6 0 peak 4322 volume 51.56920 ppm1 0.913 ppm2 2.726 assi (( attr rmsd < 0.134 and attr rmsd > 0.074 ) and bondedto( attr rmsd < 24.544 and attr rmsd > 23.944 )) ( attr rmsd < 3.67 and attr rmsd > 3.61 ) 6 6 0 peak 4532 volume 20.39360 ppm1 0.104 ppm2 3.640 assi (( attr rmsd < 0.986 and attr rmsd > 0.926 ) and bondedto( attr rmsd < 22.361 and attr rmsd > 21.761 )) ( attr rmsd < 1.566 and attr rmsd > 1.506 ) 6 6 0 peak 5002 volume 167.14079 ppm1 0.956 ppm2 1.536 assi (( attr rmsd < 0.465 and attr rmsd > 0.405 ) and bondedto( attr rmsd < 22.074 and attr rmsd > 21.474 )) ( attr rmsd < 1.307 and attr rmsd > 1.247 ) 6 6 0 peak 5072 volume 11.94350 ppm1 0.435 ppm2 1.277 assi (( attr rmsd < -0.334 and attr rmsd > -0.394 ) and bondedto( attr rmsd < 21.532 and attr rmsd > 20.932 )) ( attr rmsd < 3.217 and attr rmsd > 3.157 ) 6 6 0 peak 5172 volume 3.49470 ppm1 -0.364 ppm2 3.187 assi (( attr rmsd < 2.158 and attr rmsd > 2.098 ) and bondedto( attr rmsd < 20.027 and attr rmsd > 19.427 )) ( attr rmsd < 1.051 and attr rmsd > 0.991 ) 6 6 0 peak 5492 volume 48.48110 ppm1 2.128 ppm2 1.021 assi (( attr rmsd < 1.697 and attr rmsd > 1.637 ) and bondedto( attr rmsd < 19.333 and attr rmsd > 18.733 )) ( attr rmsd < 7.249 and attr rmsd > 7.189 ) 6 6 0 peak 5522 volume 32.50590 ppm1 1.667 ppm2 7.219 assi (( attr rmsd < 1.696 and attr rmsd > 1.636 ) and bondedto( attr rmsd < 19.333 and attr rmsd > 18.733 )) ( attr rmsd < 6.972 and attr rmsd > 6.912 ) 6 6 0 peak 5532 volume 18.82880 ppm1 1.666 ppm2 6.942 assi (( attr rmsd < 1.622 and attr rmsd > 1.562 ) and bondedto( attr rmsd < 18.453 and attr rmsd > 17.853 )) ( attr rmsd < 2.014 and attr rmsd > 1.954 ) 6 6 0 peak 5842 volume 86.54540 ppm1 1.592 ppm2 1.984 assi (( attr rmsd < 1.014 and attr rmsd > 0.954 ) and bondedto( attr rmsd < 16.612 and attr rmsd > 16.012 )) ( attr rmsd < 7.27 and attr rmsd > 7.21 ) 6 6 0 peak 6102 volume 50.20310 ppm1 0.984 ppm2 7.240 assi (( attr rmsd < 1.015 and attr rmsd > 0.955 ) and bondedto( attr rmsd < 16.627 and attr rmsd > 16.027 )) ( attr rmsd < 1.944 and attr rmsd > 1.884 ) 6 6 0 peak 6172 volume 180.67790 ppm1 0.985 ppm2 1.914 assi (( attr rmsd < 1.741 and attr rmsd > 1.681 ) and bondedto( attr rmsd < 16.369 and attr rmsd > 15.769 )) ( attr rmsd < 6.939 and attr rmsd > 6.879 ) 6 6 0 peak 6212 volume 66.02250 ppm1 1.711 ppm2 6.909 assi (( attr rmsd < 1.75 and attr rmsd > 1.69 ) and bondedto( attr rmsd < 16.379 and attr rmsd > 15.779 )) ( attr rmsd < 0.756 and attr rmsd > 0.696 ) 6 6 0 peak 6272 volume 19.76490 ppm1 1.720 ppm2 0.726 assi (( attr rmsd < 0.709 and attr rmsd > 0.649 ) and bondedto( attr rmsd < 15.42 and attr rmsd > 14.82 )) ( attr rmsd < 4.674 and attr rmsd > 4.614 ) 6 6 0 peak 6282 volume 130.91811 ppm1 0.679 ppm2 4.644 assi (( attr rmsd < 0.422 and attr rmsd > 0.362 ) and bondedto( attr rmsd < 14.601 and attr rmsd > 14.001 )) ( attr rmsd < 2.237 and attr rmsd > 2.177 ) 6 6 0 peak 6432 volume 45.43540 ppm1 0.392 ppm2 2.207 assi (( attr rmsd < 0.416 and attr rmsd > 0.356 ) and bondedto( attr rmsd < 14.606 and attr rmsd > 14.006 )) ( attr rmsd < 1.439 and attr rmsd > 1.379 ) 6 6 0 peak 6442 volume 32.01520 ppm1 0.386 ppm2 1.409 assi (( attr rmsd < 0.848 and attr rmsd > 0.788 ) and bondedto( attr rmsd < 14.192 and attr rmsd > 13.592 )) ( attr rmsd < 1.909 and attr rmsd > 1.849 ) 6 6 0 peak 6532 volume 31.25260 ppm1 0.818 ppm2 1.879 assi (( attr rmsd < 0.85 and attr rmsd > 0.79 ) and bondedto( attr rmsd < 14.208 and attr rmsd > 13.608 )) ( attr rmsd < 1.792 and attr rmsd > 1.732 ) 6 6 0 peak 6542 volume 21.16650 ppm1 0.820 ppm2 1.762 assi (( attr rmsd < 2.155 and attr rmsd > 2.095 ) and bondedto( attr rmsd < 20.06 and attr rmsd > 19.46 )) ( attr rmsd < 0.492 and attr rmsd > 0.432 ) 6 6 0 peak 6752 volume 13.22670 ppm1 2.125 ppm2 0.462 assi (( attr rmsd < 1.438 and attr rmsd > 1.378 ) and bondedto( attr rmsd < 25.24 and attr rmsd > 24.64 )) ( attr rmsd < 7.278 and attr rmsd > 7.218 ) 6 6 0 peak 6892 volume 7.89590 ppm1 1.408 ppm2 7.248 assi (( attr rmsd < 1.429 and attr rmsd > 1.369 ) and bondedto( attr rmsd < 25.24 and attr rmsd > 24.64 )) ( attr rmsd < 7.511 and attr rmsd > 7.451 ) 6 6 0 peak 6902 volume 4.37380 ppm1 1.399 ppm2 7.481 assi (( attr rmsd < 5.024 and attr rmsd > 4.964 ) and bondedto( attr rmsd < 52.63 and attr rmsd > 52.03 )) ( attr rmsd < 1.476 and attr rmsd > 1.416 ) 6 6 0 peak 7022 volume 9.12300 ppm1 4.994 ppm2 1.446 assi (( attr rmsd < 0.945 and attr rmsd > 0.885 ) and bondedto( attr rmsd < 25.334 and attr rmsd > 24.734 )) ( attr rmsd < 1.619 and attr rmsd > 1.559 ) 6 6 0 peak 7142 volume 152.04359 ppm1 0.915 ppm2 1.589 assi (( attr rmsd < 1.014 and attr rmsd > 0.954 ) and bondedto( attr rmsd < 16.706 and attr rmsd > 16.106 )) ( attr rmsd < 1.131 and attr rmsd > 1.071 ) 6 6 0 peak 7212 volume 23.05220 ppm1 0.984 ppm2 1.101 assi (( attr rmsd < 5.091 and attr rmsd > 5.031 ) and bondedto( attr rmsd < 57.627 and attr rmsd > 57.027 )) ( attr rmsd < 2.475 and attr rmsd > 2.415 ) 6 6 0 peak 7412 volume 6.83740 ppm1 5.061 ppm2 2.445 assi (( attr rmsd < 5.035 and attr rmsd > 4.975 ) and bondedto( attr rmsd < 56.887 and attr rmsd > 56.287 )) ( attr rmsd < 1.569 and attr rmsd > 1.509 ) 6 6 0 peak 7672 volume 2.34340 ppm1 5.005 ppm2 1.539 assi (( attr rmsd < 1.689 and attr rmsd > 1.629 ) and bondedto( attr rmsd < 19.417 and attr rmsd > 18.817 )) ( attr rmsd < 2.699 and attr rmsd > 2.639 ) 6 6 0 peak 7722 volume 29.46100 ppm1 1.659 ppm2 2.669 assi (( attr rmsd < 3.919 and attr rmsd > 3.859 ) and bondedto( attr rmsd < 62.311 and attr rmsd > 61.711 )) ( attr rmsd < 2.264 and attr rmsd > 2.204 ) 6 6 0 peak 7952 volume 0.99380 ppm1 3.889 ppm2 2.234 assi (( attr rmsd < 3.69 and attr rmsd > 3.63 ) and bondedto( attr rmsd < 56.79 and attr rmsd > 56.19 )) ( attr rmsd < 0.985 and attr rmsd > 0.925 ) 6 6 0 peak 8152 volume 6.59050 ppm1 3.660 ppm2 0.955 assi (( attr rmsd < 2.218 and attr rmsd > 2.158 ) and bondedto( attr rmsd < 36.673 and attr rmsd > 36.073 )) ( attr rmsd < 1.327 and attr rmsd > 1.267 ) 6 6 0 peak 8332 volume 28.68350 ppm1 2.188 ppm2 1.297 assi (( attr rmsd < 1.747 and attr rmsd > 1.687 ) and bondedto( attr rmsd < 16.459 and attr rmsd > 15.859 )) ( attr rmsd < 5.02 and attr rmsd > 4.96 ) 6 6 0 peak 8702 volume 17.93030 ppm1 1.717 ppm2 4.990 assi (( attr rmsd < 1.745 and attr rmsd > 1.685 ) and bondedto( attr rmsd < 16.459 and attr rmsd > 15.859 )) ( attr rmsd < 7.262 and attr rmsd > 7.202 ) 6 6 0 peak 8712 volume 18.16930 ppm1 1.715 ppm2 7.232 assi (( attr rmsd < 0.827 and attr rmsd > 0.767 ) and bondedto( attr rmsd < 22.32 and attr rmsd > 21.72 )) ( attr rmsd < 2.304 and attr rmsd > 2.244 ) 6 6 0 peak 9022 volume 25.93060 ppm1 0.797 ppm2 2.274 assi (( attr rmsd < 0.83 and attr rmsd > 0.77 ) and bondedto( attr rmsd < 22.32 and attr rmsd > 21.72 )) ( attr rmsd < 2.369 and attr rmsd > 2.309 ) 6 6 0 peak 9032 volume 2.75890 ppm1 0.800 ppm2 2.339 assi (( attr rmsd < 4.448 and attr rmsd > 4.388 ) and bondedto( attr rmsd < 58.859 and attr rmsd > 58.259 )) ( attr rmsd < 1.299 and attr rmsd > 1.239 ) 6 6 0 peak 9242 volume 27.19060 ppm1 4.418 ppm2 1.269 assi (( attr rmsd < 3.561 and attr rmsd > 3.501 ) and bondedto( attr rmsd < 44.006 and attr rmsd > 43.406 )) ( attr rmsd < 1.786 and attr rmsd > 1.726 ) 6 6 0 peak 9272 volume 78.72160 ppm1 3.531 ppm2 1.756 assi (( attr rmsd < 3.558 and attr rmsd > 3.498 ) and bondedto( attr rmsd < 44.006 and attr rmsd > 43.406 )) ( attr rmsd < 2 and attr rmsd > 1.94 ) 6 6 0 peak 9282 volume 68.94430 ppm1 3.528 ppm2 1.970 assi (( attr rmsd < 4.922 and attr rmsd > 4.862 ) and bondedto( attr rmsd < 58.613 and attr rmsd > 58.013 )) ( attr rmsd < 0.995 and attr rmsd > 0.935 ) 6 6 0 peak 9432 volume 12.35180 ppm1 4.892 ppm2 0.965 assi (( attr rmsd < 0.891 and attr rmsd > 0.831 ) and bondedto( attr rmsd < 24.53 and attr rmsd > 23.93 )) ( attr rmsd < 7.238 and attr rmsd > 7.178 ) 6 6 0 peak 9572 volume 22.51290 ppm1 0.861 ppm2 7.208 assi (( attr rmsd < 3.827 and attr rmsd > 3.767 ) and bondedto( attr rmsd < 60.339 and attr rmsd > 59.739 )) ( attr rmsd < 1.561 and attr rmsd > 1.501 ) 6 6 0 peak 9592 volume 32.08790 ppm1 3.797 ppm2 1.531 assi (( attr rmsd < 3.553 and attr rmsd > 3.493 ) and bondedto( attr rmsd < 43.972 and attr rmsd > 43.372 )) ( attr rmsd < 4.002 and attr rmsd > 3.942 ) 6 6 0 peak 9792 volume 17.96550 ppm1 3.523 ppm2 3.972 assi (( attr rmsd < 4.286 and attr rmsd > 4.226 ) and bondedto( attr rmsd < 62.489 and attr rmsd > 61.889 )) ( attr rmsd < 7.339 and attr rmsd > 7.279 ) 6 6 0 peak 9882 volume 11.04120 ppm1 4.256 ppm2 7.309 assi (( attr rmsd < 2.152 and attr rmsd > 2.092 ) and bondedto( attr rmsd < 20.1 and attr rmsd > 19.5 )) ( attr rmsd < 1.529 and attr rmsd > 1.469 ) 6 6 0 peak 9912 volume 15.68540 ppm1 2.122 ppm2 1.499 assi (( attr rmsd < 4.717 and attr rmsd > 4.657 ) and bondedto( attr rmsd < 54.422 and attr rmsd > 53.822 )) ( attr rmsd < 2.316 and attr rmsd > 2.256 ) 6 6 0 peak 10022 volume 31.83870 ppm1 4.687 ppm2 2.286 assi (( attr rmsd < 5.394 and attr rmsd > 5.334 ) and bondedto( attr rmsd < 55.655 and attr rmsd > 55.055 )) ( attr rmsd < 0.949 and attr rmsd > 0.889 ) 6 6 0 peak 10052 volume 3.90890 ppm1 5.364 ppm2 0.919 assi (( attr rmsd < 1.678 and attr rmsd > 1.618 ) and bondedto( attr rmsd < 19.116 and attr rmsd > 18.516 )) ( attr rmsd < 7.088 and attr rmsd > 7.028 ) 6 6 0 peak 10132 volume 60.04160 ppm1 1.648 ppm2 7.058 assi (( attr rmsd < 0.917 and attr rmsd > 0.857 ) and bondedto( attr rmsd < 18.75 and attr rmsd > 18.15 )) ( attr rmsd < 1.448 and attr rmsd > 1.388 ) 6 6 0 peak 10192 volume 8.46730 ppm1 0.887 ppm2 1.418 assi (( attr rmsd < 0.89 and attr rmsd > 0.83 ) and bondedto( attr rmsd < 23.115 and attr rmsd > 22.515 )) ( attr rmsd < 6.892 and attr rmsd > 6.832 ) 6 6 0 peak 10272 volume 19.37030 ppm1 0.860 ppm2 6.862 assi (( attr rmsd < 0.49 and attr rmsd > 0.43 ) and bondedto( attr rmsd < 22.622 and attr rmsd > 22.022 )) ( attr rmsd < 0.83 and attr rmsd > 0.77 ) 6 6 0 peak 10302 volume 401.76859 ppm1 0.460 ppm2 0.800 assi (( attr rmsd < 4.925 and attr rmsd > 4.865 ) and bondedto( attr rmsd < 54.915 and attr rmsd > 54.315 )) ( attr rmsd < 7.071 and attr rmsd > 7.011 ) 6 6 0 peak 10352 volume 13.78370 ppm1 4.895 ppm2 7.041 assi (( attr rmsd < 0.48 and attr rmsd > 0.42 ) and bondedto( attr rmsd < 13.008 and attr rmsd > 12.408 )) ( attr rmsd < 6.681 and attr rmsd > 6.621 ) 6 6 0 peak 10532 volume 7.34730 ppm1 0.450 ppm2 6.651 assi (( attr rmsd < 0.475 and attr rmsd > 0.415 ) and bondedto( attr rmsd < 13.008 and attr rmsd > 12.408 )) ( attr rmsd < 7.096 and attr rmsd > 7.036 ) 6 6 0 peak 10542 volume 14.76810 ppm1 0.445 ppm2 7.066 assi (( attr rmsd < 0.398 and attr rmsd > 0.338 ) and bondedto( attr rmsd < 25.334 and attr rmsd > 24.734 )) ( attr rmsd < 2.709 and attr rmsd > 2.649 ) 6 6 0 peak 10552 volume 11.81860 ppm1 0.368 ppm2 2.679 assi (( attr rmsd < 3.582 and attr rmsd > 3.522 ) and bondedto( attr rmsd < 55.8 and attr rmsd > 55.2 )) ( attr rmsd < 2.511 and attr rmsd > 2.451 ) 6 6 0 peak 10712 volume 7.94680 ppm1 3.552 ppm2 2.481 assi (( attr rmsd < 5.77 and attr rmsd > 5.71 ) and bondedto( attr rmsd < 50.231 and attr rmsd > 49.631 )) ( attr rmsd < 2.113 and attr rmsd > 2.053 ) 6 6 0 peak 10752 volume 1.63500 ppm1 5.740 ppm2 2.083 assi (( attr rmsd < 1.556 and attr rmsd > 1.496 ) and bondedto( attr rmsd < 20.896 and attr rmsd > 20.296 )) ( attr rmsd < 4.514 and attr rmsd > 4.454 ) 6 6 0 peak 10812 volume 28.60630 ppm1 1.526 ppm2 4.484 assi (( attr rmsd < 4.956 and attr rmsd > 4.896 ) and bondedto( attr rmsd < 58.12 and attr rmsd > 57.52 )) ( attr rmsd < 4.105 and attr rmsd > 4.045 ) 6 6 0 peak 10852 volume 210.07570 ppm1 4.926 ppm2 4.075 assi (( attr rmsd < 5.507 and attr rmsd > 5.447 ) and bondedto( attr rmsd < 57.8 and attr rmsd > 57.2 )) ( attr rmsd < 3.502 and attr rmsd > 3.442 ) 6 6 0 peak 10872 volume 13.22810 ppm1 5.477 ppm2 3.472 assi (( attr rmsd < 3.34 and attr rmsd > 3.28 ) and bondedto( attr rmsd < 68.227 and attr rmsd > 67.627 )) ( attr rmsd < 1.495 and attr rmsd > 1.435 ) 6 6 0 peak 10882 volume 2.34400 ppm1 3.310 ppm2 1.465 assi (( attr rmsd < 5.654 and attr rmsd > 5.594 ) and bondedto( attr rmsd < 58.12 and attr rmsd > 57.52 )) ( attr rmsd < 3.521 and attr rmsd > 3.461 ) 6 6 0 peak 10892 volume 6.36650 ppm1 5.624 ppm2 3.491 assi (( attr rmsd < 3.305 and attr rmsd > 3.245 ) and bondedto( attr rmsd < 31.496 and attr rmsd > 30.896 )) ( attr rmsd < 3.903 and attr rmsd > 3.843 ) 6 6 0 peak 10992 volume 2.32010 ppm1 3.275 ppm2 3.873 assi (( attr rmsd < 5.121 and attr rmsd > 5.061 ) and bondedto( attr rmsd < 51.957 and attr rmsd > 51.357 )) ( attr rmsd < 1.997 and attr rmsd > 1.937 ) 6 6 0 peak 11082 volume 4.50640 ppm1 5.091 ppm2 1.967 assi (( attr rmsd < 2.891 and attr rmsd > 2.831 ) and bondedto( attr rmsd < 38.3 and attr rmsd > 37.7 )) ( attr rmsd < 1.891 and attr rmsd > 1.831 ) 6 6 0 peak 11212 volume 3.95950 ppm1 2.861 ppm2 1.861 assi (( attr rmsd < 2.886 and attr rmsd > 2.826 ) and bondedto( attr rmsd < 38.399 and attr rmsd > 37.799 )) ( attr rmsd < 1.519 and attr rmsd > 1.459 ) 6 6 0 peak 11222 volume 11.40820 ppm1 2.856 ppm2 1.489 assi (( attr rmsd < 2.548 and attr rmsd > 2.488 ) and bondedto( attr rmsd < 37.84 and attr rmsd > 37.24 )) ( attr rmsd < 0.93 and attr rmsd > 0.87 ) 6 6 0 peak 11322 volume 4.87220 ppm1 2.518 ppm2 0.900 assi (( attr rmsd < 3.812 and attr rmsd > 3.752 ) and bondedto( attr rmsd < 60.339 and attr rmsd > 59.739 )) ( attr rmsd < 1.742 and attr rmsd > 1.682 ) 6 6 0 peak 11352 volume 18.89070 ppm1 3.782 ppm2 1.712 assi (( attr rmsd < 5.162 and attr rmsd > 5.102 ) and bondedto( attr rmsd < 69.36 and attr rmsd > 68.76 )) ( attr rmsd < 1.524 and attr rmsd > 1.464 ) 6 6 0 peak 11492 volume 3.60180 ppm1 5.132 ppm2 1.494 assi (( attr rmsd < 2.538 and attr rmsd > 2.478 ) and bondedto( attr rmsd < 32.482 and attr rmsd > 31.882 )) ( attr rmsd < 4.644 and attr rmsd > 4.584 ) 6 6 0 peak 11642 volume 126.00400 ppm1 2.508 ppm2 4.614 assi (( attr rmsd < 0.891 and attr rmsd > 0.831 ) and bondedto( attr rmsd < 23.115 and attr rmsd > 22.515 )) ( attr rmsd < 0.705 and attr rmsd > 0.645 ) 6 6 0 peak 11822 volume 151.24940 ppm1 0.861 ppm2 0.675 assi (( attr rmsd < 0.999 and attr rmsd > 0.939 ) and bondedto( attr rmsd < 22.375 and attr rmsd > 21.775 )) ( attr rmsd < 7.075 and attr rmsd > 7.015 ) 6 6 0 peak 11862 volume 65.11950 ppm1 0.969 ppm2 7.045 assi (( attr rmsd < 0.496 and attr rmsd > 0.436 ) and bondedto( attr rmsd < 22.622 and attr rmsd > 22.022 )) ( attr rmsd < 0.709 and attr rmsd > 0.649 ) 6 6 0 peak 11902 volume 348.09109 ppm1 0.466 ppm2 0.679 assi (( attr rmsd < 0.49 and attr rmsd > 0.43 ) and bondedto( attr rmsd < 22.622 and attr rmsd > 22.022 )) ( attr rmsd < 2.307 and attr rmsd > 2.247 ) 6 6 0 peak 11922 volume 10.92590 ppm1 0.460 ppm2 2.277 assi (( attr rmsd < -0.184 and attr rmsd > -0.244 ) and bondedto( attr rmsd < 20.8 and attr rmsd > 20.2 )) ( attr rmsd < 4.164 and attr rmsd > 4.104 ) 6 6 0 peak 11962 volume 11.51260 ppm1 -0.214 ppm2 4.134 assi (( attr rmsd < 2.068 and attr rmsd > 2.008 ) and bondedto( attr rmsd < 34.208 and attr rmsd > 33.608 )) ( attr rmsd < 3.222 and attr rmsd > 3.162 ) 6 6 0 peak 12032 volume 18.46810 ppm1 2.038 ppm2 3.192 assi (( attr rmsd < 1.97 and attr rmsd > 1.91 ) and bondedto( attr rmsd < 41.357 and attr rmsd > 40.757 )) ( attr rmsd < 1.473 and attr rmsd > 1.413 ) 6 6 0 peak 12102 volume 4.83180 ppm1 1.940 ppm2 1.443 assi (( attr rmsd < 0.964 and attr rmsd > 0.904 ) and bondedto( attr rmsd < 25.52 and attr rmsd > 24.92 )) ( attr rmsd < 3.911 and attr rmsd > 3.851 ) 6 6 0 peak 12112 volume 9.45500 ppm1 0.934 ppm2 3.881 assi (( attr rmsd < 0.944 and attr rmsd > 0.884 ) and bondedto( attr rmsd < 25.334 and attr rmsd > 24.734 )) ( attr rmsd < 1.479 and attr rmsd > 1.419 ) 6 6 0 peak 12122 volume 118.91240 ppm1 0.914 ppm2 1.449 assi (( attr rmsd < 1.782 and attr rmsd > 1.722 ) and bondedto( attr rmsd < 26.26 and attr rmsd > 25.66 )) ( attr rmsd < 0.115 and attr rmsd > 0.055 ) 6 6 0 peak 12292 volume 15.36330 ppm1 1.752 ppm2 0.085 assi (( attr rmsd < 4.14 and attr rmsd > 4.08 ) and bondedto( attr rmsd < 56.08 and attr rmsd > 55.48 )) ( attr rmsd < 1.379 and attr rmsd > 1.319 ) 6 6 0 peak 12322 volume 7.01430 ppm1 4.110 ppm2 1.349 assi (( attr rmsd < 4.489 and attr rmsd > 4.429 ) and bondedto( attr rmsd < 52.45 and attr rmsd > 51.85 )) ( attr rmsd < 0.917 and attr rmsd > 0.857 ) 6 6 0 peak 12432 volume 3.50980 ppm1 4.459 ppm2 0.887 assi (( attr rmsd < 5.401 and attr rmsd > 5.341 ) and bondedto( attr rmsd < 53.929 and attr rmsd > 53.329 )) ( attr rmsd < 2.174 and attr rmsd > 2.114 ) 6 6 0 peak 12492 volume 12.73180 ppm1 5.371 ppm2 2.144 assi (( attr rmsd < 1.529 and attr rmsd > 1.469 ) and bondedto( attr rmsd < 44.315 and attr rmsd > 43.715 )) ( attr rmsd < 3.706 and attr rmsd > 3.646 ) 6 6 0 peak 12502 volume 18.41750 ppm1 1.499 ppm2 3.676 assi (( attr rmsd < 1.64 and attr rmsd > 1.58 ) and bondedto( attr rmsd < 44.315 and attr rmsd > 43.715 )) ( attr rmsd < 3.698 and attr rmsd > 3.638 ) 6 6 0 peak 12512 volume 9.45760 ppm1 1.610 ppm2 3.668 assi (( attr rmsd < 1.638 and attr rmsd > 1.578 ) and bondedto( attr rmsd < 44.315 and attr rmsd > 43.715 )) ( attr rmsd < 0.869 and attr rmsd > 0.809 ) 6 6 0 peak 12522 volume 4.30060 ppm1 1.608 ppm2 0.839 assi (( attr rmsd < 1.529 and attr rmsd > 1.469 ) and bondedto( attr rmsd < 44.315 and attr rmsd > 43.715 )) ( attr rmsd < 0.87 and attr rmsd > 0.81 ) 6 6 0 peak 12532 volume 36.39260 ppm1 1.499 ppm2 0.840 assi (( attr rmsd < 1.42 and attr rmsd > 1.36 ) and bondedto( attr rmsd < 29.031 and attr rmsd > 28.431 )) ( attr rmsd < 6.944 and attr rmsd > 6.884 ) 6 6 0 peak 12712 volume 38.92960 ppm1 1.390 ppm2 6.914 assi (( attr rmsd < 1.446 and attr rmsd > 1.386 ) and bondedto( attr rmsd < 29.031 and attr rmsd > 28.431 )) ( attr rmsd < 4.922 and attr rmsd > 4.862 ) 6 6 0 peak 12722 volume 16.05100 ppm1 1.416 ppm2 4.892 assi (( attr rmsd < 1.439 and attr rmsd > 1.379 ) and bondedto( attr rmsd < 29.031 and attr rmsd > 28.431 )) ( attr rmsd < 4.034 and attr rmsd > 3.974 ) 6 6 0 peak 12732 volume 32.80830 ppm1 1.409 ppm2 4.004 assi (( attr rmsd < 1.416 and attr rmsd > 1.356 ) and bondedto( attr rmsd < 29.031 and attr rmsd > 28.431 )) ( attr rmsd < 1 and attr rmsd > 0.94 ) 6 6 0 peak 12742 volume 108.62620 ppm1 1.386 ppm2 0.970 assi (( attr rmsd < 0.864 and attr rmsd > 0.804 ) and bondedto( attr rmsd < 24.841 and attr rmsd > 24.241 )) ( attr rmsd < 2.068 and attr rmsd > 2.008 ) 6 6 0 peak 12832 volume 22.19350 ppm1 0.834 ppm2 2.038 assi (( attr rmsd < 1.727 and attr rmsd > 1.667 ) and bondedto( attr rmsd < 28.538 and attr rmsd > 27.938 )) ( attr rmsd < 5.692 and attr rmsd > 5.632 ) 6 6 0 peak 12882 volume 21.53990 ppm1 1.697 ppm2 5.662 assi (( attr rmsd < 1.727 and attr rmsd > 1.667 ) and bondedto( attr rmsd < 28.538 and attr rmsd > 27.938 )) ( attr rmsd < 3.297 and attr rmsd > 3.237 ) 6 6 0 peak 12892 volume 36.96960 ppm1 1.697 ppm2 3.267 assi (( attr rmsd < 1.725 and attr rmsd > 1.665 ) and bondedto( attr rmsd < 28.538 and attr rmsd > 27.938 )) ( attr rmsd < 3.468 and attr rmsd > 3.408 ) 6 6 0 peak 12902 volume 82.64790 ppm1 1.695 ppm2 3.438 assi (( attr rmsd < 1.783 and attr rmsd > 1.723 ) and bondedto( attr rmsd < 28.538 and attr rmsd > 27.938 )) ( attr rmsd < 2.312 and attr rmsd > 2.252 ) 6 6 0 peak 12922 volume 50.16900 ppm1 1.753 ppm2 2.282 assi (( attr rmsd < 1.723 and attr rmsd > 1.663 ) and bondedto( attr rmsd < 28.538 and attr rmsd > 27.938 )) ( attr rmsd < 1.933 and attr rmsd > 1.873 ) 6 6 0 peak 12932 volume 341.08630 ppm1 1.693 ppm2 1.903 assi (( attr rmsd < 1.725 and attr rmsd > 1.665 ) and bondedto( attr rmsd < 28.538 and attr rmsd > 27.938 )) ( attr rmsd < 1.507 and attr rmsd > 1.447 ) 6 6 0 peak 12942 volume 75.36250 ppm1 1.695 ppm2 1.477 assi (( attr rmsd < 1.002 and attr rmsd > 0.942 ) and bondedto( attr rmsd < 25.24 and attr rmsd > 24.64 )) ( attr rmsd < 6.946 and attr rmsd > 6.886 ) 6 6 0 peak 12972 volume 10.34320 ppm1 0.972 ppm2 6.916 assi (( attr rmsd < 4.956 and attr rmsd > 4.896 ) and bondedto( attr rmsd < 59.1 and attr rmsd > 58.5 )) ( attr rmsd < 3.226 and attr rmsd > 3.166 ) 6 6 0 peak 13002 volume 15.05330 ppm1 4.926 ppm2 3.196 assi (( attr rmsd < 0.941 and attr rmsd > 0.881 ) and bondedto( attr rmsd < 15.14 and attr rmsd > 14.54 )) ( attr rmsd < 1.406 and attr rmsd > 1.346 ) 6 6 0 peak 13102 volume 7.26830 ppm1 0.911 ppm2 1.376 assi (( attr rmsd < 0.632 and attr rmsd > 0.572 ) and bondedto( attr rmsd < 28.785 and attr rmsd > 28.185 )) ( attr rmsd < 1.412 and attr rmsd > 1.352 ) 6 6 0 peak 13402 volume 22.82210 ppm1 0.602 ppm2 1.382 assi (( attr rmsd < 0.426 and attr rmsd > 0.366 ) and bondedto( attr rmsd < 14.687 and attr rmsd > 14.087 )) ( attr rmsd < 2.031 and attr rmsd > 1.971 ) 6 6 0 peak 13622 volume 19.64680 ppm1 0.396 ppm2 2.001 assi (( attr rmsd < 2.288 and attr rmsd > 2.228 ) and bondedto( attr rmsd < 39.138 and attr rmsd > 38.538 )) ( attr rmsd < 3.086 and attr rmsd > 3.026 ) 6 6 0 peak 13642 volume 5.26340 ppm1 2.258 ppm2 3.056 assi (( attr rmsd < 4.43 and attr rmsd > 4.37 ) and bondedto( attr rmsd < 61.571 and attr rmsd > 60.971 )) ( attr rmsd < 5.378 and attr rmsd > 5.318 ) 6 6 0 peak 13702 volume 2.62420 ppm1 4.400 ppm2 5.348 assi (( attr rmsd < 1.124 and attr rmsd > 1.064 ) and bondedto( attr rmsd < 18.431 and attr rmsd > 17.831 )) ( attr rmsd < 0.475 and attr rmsd > 0.415 ) 6 6 0 peak 13932 volume 14.20590 ppm1 1.094 ppm2 0.445 assi (( attr rmsd < 0.752 and attr rmsd > 0.692 ) and bondedto( attr rmsd < 18.678 and attr rmsd > 18.078 )) ( attr rmsd < 1.114 and attr rmsd > 1.054 ) 6 6 0 peak 14062 volume 76.61740 ppm1 0.722 ppm2 1.084 assi (( attr rmsd < 0.709 and attr rmsd > 0.649 ) and bondedto( attr rmsd < 15.42 and attr rmsd > 14.82 )) ( attr rmsd < 2.314 and attr rmsd > 2.254 ) 6 6 0 peak 14132 volume 5.52370 ppm1 0.679 ppm2 2.284 assi (( attr rmsd < 0.708 and attr rmsd > 0.648 ) and bondedto( attr rmsd < 15.47 and attr rmsd > 14.87 )) ( attr rmsd < 2.147 and attr rmsd > 2.087 ) 6 6 0 peak 14142 volume 98.76070 ppm1 0.678 ppm2 2.117 assi (( attr rmsd < 0.709 and attr rmsd > 0.649 ) and bondedto( attr rmsd < 15.47 and attr rmsd > 14.87 )) ( attr rmsd < 0.487 and attr rmsd > 0.427 ) 6 6 0 peak 14162 volume 238.96460 ppm1 0.679 ppm2 0.457 assi (( attr rmsd < 1.143 and attr rmsd > 1.083 ) and bondedto( attr rmsd < 26.32 and attr rmsd > 25.72 )) ( attr rmsd < 3.086 and attr rmsd > 3.026 ) 6 6 0 peak 14382 volume 16.57880 ppm1 1.113 ppm2 3.056 assi (( attr rmsd < 1.163 and attr rmsd > 1.103 ) and bondedto( attr rmsd < 26.32 and attr rmsd > 25.72 )) ( attr rmsd < 1.502 and attr rmsd > 1.442 ) 6 6 0 peak 14402 volume 27.25280 ppm1 1.133 ppm2 1.472 assi (( attr rmsd < 4.925 and attr rmsd > 4.865 ) and bondedto( attr rmsd < 54.915 and attr rmsd > 54.315 )) ( attr rmsd < 7.322 and attr rmsd > 7.262 ) 6 6 0 peak 14462 volume 4.07080 ppm1 4.895 ppm2 7.292 assi (( attr rmsd < 2.093 and attr rmsd > 2.033 ) and bondedto( attr rmsd < 32.729 and attr rmsd > 32.129 )) ( attr rmsd < 2.794 and attr rmsd > 2.734 ) 6 6 0 peak 14752 volume 7.13370 ppm1 2.063 ppm2 2.764 assi (( attr rmsd < 2.113 and attr rmsd > 2.053 ) and bondedto( attr rmsd < 32.729 and attr rmsd > 32.129 )) ( attr rmsd < 0.594 and attr rmsd > 0.534 ) 6 6 0 peak 14812 volume 29.16670 ppm1 2.083 ppm2 0.564 assi (( attr rmsd < 2.073 and attr rmsd > 2.013 ) and bondedto( attr rmsd < 32.729 and attr rmsd > 32.129 )) ( attr rmsd < 0.405 and attr rmsd > 0.345 ) 6 6 0 peak 14822 volume 17.18740 ppm1 2.043 ppm2 0.375 assi (( attr rmsd < 1.661 and attr rmsd > 1.601 ) and bondedto( attr rmsd < 25.49 and attr rmsd > 24.89 )) ( attr rmsd < 6.674 and attr rmsd > 6.614 ) 6 6 0 peak 14832 volume 7.53780 ppm1 1.631 ppm2 6.644 assi (( attr rmsd < 1.74 and attr rmsd > 1.68 ) and bondedto( attr rmsd < 35.194 and attr rmsd > 34.594 )) ( attr rmsd < 7.318 and attr rmsd > 7.258 ) 6 6 0 peak 15142 volume 17.15570 ppm1 1.710 ppm2 7.288 assi (( attr rmsd < 1.747 and attr rmsd > 1.687 ) and bondedto( attr rmsd < 35.194 and attr rmsd > 34.594 )) ( attr rmsd < 5.429 and attr rmsd > 5.369 ) 6 6 0 peak 15162 volume 14.44640 ppm1 1.717 ppm2 5.399 assi (( attr rmsd < 1.754 and attr rmsd > 1.694 ) and bondedto( attr rmsd < 30.017 and attr rmsd > 29.417 )) ( attr rmsd < 2.913 and attr rmsd > 2.853 ) 6 6 0 peak 15242 volume 31.95480 ppm1 1.724 ppm2 2.883 assi (( attr rmsd < 3.212 and attr rmsd > 3.152 ) and bondedto( attr rmsd < 42.52 and attr rmsd > 41.92 )) ( attr rmsd < 1.918 and attr rmsd > 1.858 ) 6 6 0 peak 15342 volume 549.04053 ppm1 3.182 ppm2 1.888 assi (( attr rmsd < 2.311 and attr rmsd > 2.251 ) and bondedto( attr rmsd < 33.87 and attr rmsd > 33.27 )) ( attr rmsd < 3.555 and attr rmsd > 3.495 ) 6 6 0 peak 15402 volume 56.04600 ppm1 2.281 ppm2 3.525 assi (( attr rmsd < 3.556 and attr rmsd > 3.496 ) and bondedto( attr rmsd < 43.975 and attr rmsd > 43.375 )) ( attr rmsd < 0.883 and attr rmsd > 0.823 ) 6 6 0 peak 15422 volume 17.29490 ppm1 3.526 ppm2 0.853 assi (( attr rmsd < 4.533 and attr rmsd > 4.473 ) and bondedto( attr rmsd < 57.04 and attr rmsd > 56.44 )) ( attr rmsd < 7.332 and attr rmsd > 7.272 ) 6 6 0 peak 15432 volume 23.40600 ppm1 4.503 ppm2 7.302 assi (( attr rmsd < 3.246 and attr rmsd > 3.186 ) and bondedto( attr rmsd < 44.069 and attr rmsd > 43.469 )) ( attr rmsd < 5.364 and attr rmsd > 5.304 ) 6 6 0 peak 15722 volume 10.99040 ppm1 3.216 ppm2 5.334 assi (( attr rmsd < 3.114 and attr rmsd > 3.054 ) and bondedto( attr rmsd < 44.069 and attr rmsd > 43.469 )) ( attr rmsd < 2.132 and attr rmsd > 2.072 ) 6 6 0 peak 15742 volume 55.96180 ppm1 3.084 ppm2 2.102 assi (( attr rmsd < 5.126 and attr rmsd > 5.066 ) and bondedto( attr rmsd < 55.162 and attr rmsd > 54.562 )) ( attr rmsd < 7.121 and attr rmsd > 7.061 ) 6 6 0 peak 15812 volume 7.38260 ppm1 5.096 ppm2 7.091 assi (( attr rmsd < 1.405 and attr rmsd > 1.345 ) and bondedto( attr rmsd < 35.13 and attr rmsd > 34.53 )) ( attr rmsd < 1.735 and attr rmsd > 1.675 ) 6 6 0 peak 15892 volume 12.87440 ppm1 1.375 ppm2 1.705 assi (( attr rmsd < 5.626 and attr rmsd > 5.566 ) and bondedto( attr rmsd < 55.901 and attr rmsd > 55.301 )) ( attr rmsd < 1.514 and attr rmsd > 1.454 ) 6 6 0 peak 16092 volume 21.71140 ppm1 5.596 ppm2 1.484 assi (( attr rmsd < 3.177 and attr rmsd > 3.117 ) and bondedto( attr rmsd < 30.7 and attr rmsd > 30.1 )) ( attr rmsd < 0.119 and attr rmsd > 0.059 ) 6 6 0 peak 16182 volume 4.95420 ppm1 3.147 ppm2 0.089 assi (( attr rmsd < 5.623 and attr rmsd > 5.563 ) and bondedto( attr rmsd < 55.901 and attr rmsd > 55.301 )) ( attr rmsd < 7.314 and attr rmsd > 7.254 ) 6 6 0 peak 16482 volume 7.14840 ppm1 5.593 ppm2 7.284 assi (( attr rmsd < 4.519 and attr rmsd > 4.459 ) and bondedto( attr rmsd < 57.31 and attr rmsd > 56.71 )) ( attr rmsd < 4.7 and attr rmsd > 4.64 ) 6 6 0 peak 16642 volume 37.47540 ppm1 4.489 ppm2 4.670 assi (( attr rmsd < 3.691 and attr rmsd > 3.631 ) and bondedto( attr rmsd < 56.82 and attr rmsd > 56.22 )) ( attr rmsd < 1.355 and attr rmsd > 1.295 ) 6 6 0 peak 16672 volume 21.59530 ppm1 3.661 ppm2 1.325 assi (( attr rmsd < 2.085 and attr rmsd > 2.025 ) and bondedto( attr rmsd < 27.25 and attr rmsd > 26.65 )) ( attr rmsd < 1.044 and attr rmsd > 0.984 ) 6 6 0 peak 17322 volume 10.27160 ppm1 2.055 ppm2 1.014 assi (( attr rmsd < 1.676 and attr rmsd > 1.616 ) and bondedto( attr rmsd < 32.482 and attr rmsd > 31.882 )) ( attr rmsd < 1 and attr rmsd > 0.94 ) 6 6 0 peak 17412 volume 19.19480 ppm1 1.646 ppm2 0.970 assi (( attr rmsd < 4.67 and attr rmsd > 4.61 ) and bondedto( attr rmsd < 51.957 and attr rmsd > 51.357 )) ( attr rmsd < 3.186 and attr rmsd > 3.126 ) 6 6 0 peak 17442 volume 16.98130 ppm1 4.640 ppm2 3.156 assi (( attr rmsd < 4.676 and attr rmsd > 4.616 ) and bondedto( attr rmsd < 51.957 and attr rmsd > 51.357 )) ( attr rmsd < 3.086 and attr rmsd > 3.026 ) 6 6 0 peak 17452 volume 15.48090 ppm1 4.646 ppm2 3.056 assi (( attr rmsd < 4.674 and attr rmsd > 4.614 ) and bondedto( attr rmsd < 51.957 and attr rmsd > 51.357 )) ( attr rmsd < 1.894 and attr rmsd > 1.834 ) 6 6 0 peak 17462 volume 6.40890 ppm1 4.644 ppm2 1.864 assi (( attr rmsd < 4.672 and attr rmsd > 4.612 ) and bondedto( attr rmsd < 51.957 and attr rmsd > 51.357 )) ( attr rmsd < 1.781 and attr rmsd > 1.721 ) 6 6 0 peak 17472 volume 7.41050 ppm1 4.642 ppm2 1.751 assi (( attr rmsd < 4.019 and attr rmsd > 3.959 ) and bondedto( attr rmsd < 58.12 and attr rmsd > 57.52 )) ( attr rmsd < 0.999 and attr rmsd > 0.939 ) 6 6 0 peak 17542 volume 13.22460 ppm1 3.989 ppm2 0.969 assi (( attr rmsd < 1.432 and attr rmsd > 1.372 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 2.932 and attr rmsd > 2.872 ) 6 6 0 peak 17572 volume 30.12750 ppm1 1.402 ppm2 2.902 assi (( attr rmsd < 1.432 and attr rmsd > 1.372 ) and bondedto( attr rmsd < 25.334 and attr rmsd > 24.734 )) ( attr rmsd < 6.944 and attr rmsd > 6.884 ) 6 6 0 peak 17632 volume 15.57190 ppm1 1.402 ppm2 6.914 assi (( attr rmsd < 4.438 and attr rmsd > 4.378 ) and bondedto( attr rmsd < 56.641 and attr rmsd > 56.041 )) ( attr rmsd < 1.863 and attr rmsd > 1.803 ) 6 6 0 peak 17752 volume 51.45920 ppm1 4.408 ppm2 1.833 assi (( attr rmsd < 1.946 and attr rmsd > 1.886 ) and bondedto( attr rmsd < 31.003 and attr rmsd > 30.403 )) ( attr rmsd < 3.197 and attr rmsd > 3.137 ) 6 6 0 peak 17782 volume 5.17760 ppm1 1.916 ppm2 3.167 assi (( attr rmsd < 5.401 and attr rmsd > 5.341 ) and bondedto( attr rmsd < 55.162 and attr rmsd > 54.562 )) ( attr rmsd < 2.152 and attr rmsd > 2.092 ) 6 6 0 peak 18662 volume 14.15060 ppm1 5.371 ppm2 2.122 assi (( attr rmsd < 1.46 and attr rmsd > 1.4 ) and bondedto( attr rmsd < 37.166 and attr rmsd > 36.566 )) ( attr rmsd < 1.986 and attr rmsd > 1.926 ) 6 6 0 peak 18842 volume 9.09500 ppm1 1.430 ppm2 1.956 assi (( attr rmsd < 1.739 and attr rmsd > 1.679 ) and bondedto( attr rmsd < 39.077 and attr rmsd > 38.477 )) ( attr rmsd < 1.116 and attr rmsd > 1.056 ) 6 6 0 peak 18872 volume 5.91300 ppm1 1.709 ppm2 1.086 assi (( attr rmsd < 1.516 and attr rmsd > 1.456 ) and bondedto( attr rmsd < 24.101 and attr rmsd > 23.501 )) ( attr rmsd < 1.889 and attr rmsd > 1.829 ) 6 6 0 peak 18992 volume 51.49790 ppm1 1.486 ppm2 1.859 assi (( attr rmsd < 1.516 and attr rmsd > 1.456 ) and bondedto( attr rmsd < 24.101 and attr rmsd > 23.501 )) ( attr rmsd < 0.719 and attr rmsd > 0.659 ) 6 6 0 peak 19032 volume 1.67440 ppm1 1.486 ppm2 0.689 assi (( attr rmsd < 4.637 and attr rmsd > 4.577 ) and bondedto( attr rmsd < 62.954 and attr rmsd > 62.354 )) ( attr rmsd < 3.876 and attr rmsd > 3.816 ) 6 6 0 peak 19532 volume 2.55930 ppm1 4.607 ppm2 3.846 assi (( attr rmsd < 4.447 and attr rmsd > 4.387 ) and bondedto( attr rmsd < 61.721 and attr rmsd > 61.121 )) ( attr rmsd < 1.733 and attr rmsd > 1.673 ) 6 6 0 peak 19542 volume 6.36230 ppm1 4.417 ppm2 1.703 assi (( attr rmsd < 0.947 and attr rmsd > 0.887 ) and bondedto( attr rmsd < 15.138 and attr rmsd > 14.538 )) ( attr rmsd < 7.536 and attr rmsd > 7.476 ) 6 6 0 peak 19552 volume 11.28430 ppm1 0.917 ppm2 7.506 assi (( attr rmsd < 3.929 and attr rmsd > 3.869 ) and bondedto( attr rmsd < 55.806 and attr rmsd > 55.206 )) ( attr rmsd < 0.996 and attr rmsd > 0.936 ) 6 6 0 peak 19572 volume 3.31520 ppm1 3.899 ppm2 0.966 assi (( attr rmsd < 2.312 and attr rmsd > 2.252 ) and bondedto( attr rmsd < 41.511 and attr rmsd > 40.911 )) ( attr rmsd < 3.053 and attr rmsd > 2.993 ) 6 6 0 peak 19592 volume 7.51280 ppm1 2.282 ppm2 3.023 assi (( attr rmsd < 1.829 and attr rmsd > 1.769 ) and bondedto( attr rmsd < 29.433 and attr rmsd > 28.833 )) ( attr rmsd < 6.675 and attr rmsd > 6.615 ) 6 6 0 peak 19612 volume 1.32130 ppm1 1.799 ppm2 6.645 assi (( attr rmsd < 2.11 and attr rmsd > 2.05 ) and bondedto( attr rmsd < 32.638 and attr rmsd > 32.038 )) ( attr rmsd < 7.263 and attr rmsd > 7.203 ) 6 6 0 peak 19622 volume 6.19850 ppm1 2.080 ppm2 7.233 assi (( attr rmsd < 2.449 and attr rmsd > 2.389 ) and bondedto( attr rmsd < 34.116 and attr rmsd > 33.516 )) ( attr rmsd < 1.291 and attr rmsd > 1.231 ) 6 6 0 peak 19632 volume 14.44410 ppm1 2.419 ppm2 1.261 assi (( attr rmsd < 2.453 and attr rmsd > 2.393 ) and bondedto( attr rmsd < 34.116 and attr rmsd > 33.516 )) ( attr rmsd < 1.475 and attr rmsd > 1.415 ) 6 6 0 peak 19642 volume 101.85990 ppm1 2.423 ppm2 1.445 assi (( attr rmsd < 1.312 and attr rmsd > 1.252 ) and bondedto( attr rmsd < 22.039 and attr rmsd > 21.439 )) ( attr rmsd < 2.489 and attr rmsd > 2.429 ) 6 6 0 peak 19652 volume 8.51320 ppm1 1.282 ppm2 2.459 assi (( attr rmsd < 0.947 and attr rmsd > 0.887 ) and bondedto( attr rmsd < 26.51 and attr rmsd > 25.91 )) ( attr rmsd < 6.943 and attr rmsd > 6.883 ) 6 6 0 peak 19662 volume 4.31870 ppm1 0.917 ppm2 6.913 assi (( attr rmsd < 4.425 and attr rmsd > 4.365 ) and bondedto( attr rmsd < 56.299 and attr rmsd > 55.699 )) ( attr rmsd < 7.186 and attr rmsd > 7.126 ) 6 6 0 peak 19682 volume 4.43620 ppm1 4.395 ppm2 7.156 assi (( attr rmsd < 3.274 and attr rmsd > 3.214 ) and bondedto( attr rmsd < 43.975 and attr rmsd > 43.375 )) ( attr rmsd < 6.944 and attr rmsd > 6.884 ) 6 6 0 peak 19712 volume 10.55710 ppm1 3.244 ppm2 6.914 assi (( attr rmsd < 1.491 and attr rmsd > 1.431 ) and bondedto( attr rmsd < 27.215 and attr rmsd > 26.615 )) ( attr rmsd < 5.025 and attr rmsd > 4.965 ) 6 6 0 peak 19722 volume 3.17140 ppm1 1.461 ppm2 4.995 assi (( attr rmsd < 0.905 and attr rmsd > 0.845 ) and bondedto( attr rmsd < 26.23 and attr rmsd > 25.63 )) ( attr rmsd < 5.052 and attr rmsd > 4.992 ) 6 6 0 peak 19732 volume 6.49780 ppm1 0.875 ppm2 5.022 assi (( attr rmsd < 3.944 and attr rmsd > 3.884 ) and bondedto( attr rmsd < 72.566 and attr rmsd > 71.966 )) ( attr rmsd < 5.355 and attr rmsd > 5.295 ) 6 6 0 peak 19742 volume 2.84190 ppm1 3.914 ppm2 5.325 assi (( attr rmsd < 4.081 and attr rmsd > 4.021 ) and bondedto( attr rmsd < 64.186 and attr rmsd > 63.586 )) ( attr rmsd < 5.088 and attr rmsd > 5.028 ) 6 6 0 peak 19752 volume 25.59350 ppm1 4.051 ppm2 5.058 assi (( attr rmsd < 2.155 and attr rmsd > 2.095 ) and bondedto( attr rmsd < 20.067 and attr rmsd > 19.467 )) ( attr rmsd < 5.69 and attr rmsd > 5.63 ) 6 6 0 peak 19792 volume 11.98690 ppm1 2.125 ppm2 5.660 assi (( attr rmsd < 1.892 and attr rmsd > 1.832 ) and bondedto( attr rmsd < 29.926 and attr rmsd > 29.326 )) ( attr rmsd < 2.913 and attr rmsd > 2.853 ) 6 6 0 peak 19802 volume 9.34620 ppm1 1.862 ppm2 2.883 assi (( attr rmsd < 1.883 and attr rmsd > 1.823 ) and bondedto( attr rmsd < 29.926 and attr rmsd > 29.326 )) ( attr rmsd < 4.689 and attr rmsd > 4.629 ) 6 6 0 peak 19812 volume 6.23070 ppm1 1.853 ppm2 4.659 assi (( attr rmsd < 1.605 and attr rmsd > 1.545 ) and bondedto( attr rmsd < 29.433 and attr rmsd > 28.833 )) ( attr rmsd < 5.393 and attr rmsd > 5.333 ) 6 6 0 peak 19822 volume 8.89240 ppm1 1.575 ppm2 5.363 assi (( attr rmsd < 1.845 and attr rmsd > 1.785 ) and bondedto( attr rmsd < 33.87 and attr rmsd > 33.27 )) ( attr rmsd < 3.224 and attr rmsd > 3.164 ) 6 6 0 peak 19832 volume 12.59310 ppm1 1.815 ppm2 3.194 assi (( attr rmsd < 0.842 and attr rmsd > 0.782 ) and bondedto( attr rmsd < 25.52 and attr rmsd > 24.92 )) ( attr rmsd < 3.921 and attr rmsd > 3.861 ) 6 6 0 peak 19852 volume 10.16510 ppm1 0.812 ppm2 3.891 assi (( attr rmsd < 4.143 and attr rmsd > 4.083 ) and bondedto( attr rmsd < 56.053 and attr rmsd > 55.453 )) ( attr rmsd < 7.015 and attr rmsd > 6.955 ) 6 6 0 peak 19912 volume 3.81160 ppm1 4.113 ppm2 6.985 assi (( attr rmsd < 0.4 and attr rmsd > 0.34 ) and bondedto( attr rmsd < 23.272 and attr rmsd > 22.672 )) ( attr rmsd < 2.146 and attr rmsd > 2.086 ) 6 6 0 peak 19922 volume 8.47760 ppm1 0.370 ppm2 2.116 assi (( attr rmsd < 0.4 and attr rmsd > 0.34 ) and bondedto( attr rmsd < 23.272 and attr rmsd > 22.672 )) ( attr rmsd < 7.121 and attr rmsd > 7.061 ) 6 6 0 peak 19932 volume 8.72590 ppm1 0.370 ppm2 7.091 assi (( attr rmsd < 2.539 and attr rmsd > 2.479 ) and bondedto( attr rmsd < 35.63 and attr rmsd > 35.03 )) ( attr rmsd < 1.895 and attr rmsd > 1.835 ) 6 6 0 peak 19942 volume 28.07550 ppm1 2.509 ppm2 1.865 assi (( attr rmsd < 1.751 and attr rmsd > 1.691 ) and bondedto( attr rmsd < 39.1 and attr rmsd > 38.5 )) ( attr rmsd < 1.35 and attr rmsd > 1.29 ) 6 6 0 peak 19972 volume 7.99040 ppm1 1.721 ppm2 1.320 assi (( attr rmsd < 1.052 and attr rmsd > 0.992 ) and bondedto( attr rmsd < 27.462 and attr rmsd > 26.862 )) ( attr rmsd < 1.838 and attr rmsd > 1.778 ) 6 6 0 peak 19982 volume 8.33280 ppm1 1.022 ppm2 1.808 assi (( attr rmsd < 2.53 and attr rmsd > 2.47 ) and bondedto( attr rmsd < 44.222 and attr rmsd > 43.622 )) ( attr rmsd < 1.504 and attr rmsd > 1.444 ) 6 6 0 peak 19992 volume 9.42020 ppm1 2.500 ppm2 1.474 assi (( attr rmsd < 0.904 and attr rmsd > 0.844 ) and bondedto( attr rmsd < 24.504 and attr rmsd > 23.904 )) ( attr rmsd < 4.979 and attr rmsd > 4.919 ) 6 6 0 peak 20002 volume 9.43920 ppm1 0.874 ppm2 4.949 assi (( attr rmsd < 4.656 and attr rmsd > 4.596 ) and bondedto( attr rmsd < 58.764 and attr rmsd > 58.164 )) ( attr rmsd < 2.829 and attr rmsd > 2.769 ) 6 6 0 peak 20012 volume 11.22240 ppm1 4.626 ppm2 2.799 assi (( attr rmsd < 0.796 and attr rmsd > 0.736 ) and bondedto( attr rmsd < 17.603 and attr rmsd > 17.003 )) ( attr rmsd < 4.853 and attr rmsd > 4.793 ) 6 6 0 peak 20052 volume 1.88720 ppm1 0.766 ppm2 4.823 assi (( attr rmsd < 0.471 and attr rmsd > 0.411 ) and bondedto( attr rmsd < 12.92 and attr rmsd > 12.32 )) ( attr rmsd < 0.938 and attr rmsd > 0.878 ) 6 6 0 peak 20062 volume 8.59350 ppm1 0.441 ppm2 0.908 assi (( attr rmsd < 0.111 and attr rmsd > 0.051 ) and bondedto( attr rmsd < 18.623 and attr rmsd > 18.023 )) ( attr rmsd < 0.962 and attr rmsd > 0.902 ) 6 6 0 peak 20072 volume 4.95310 ppm1 0.081 ppm2 0.932 assi (( attr rmsd < 0.397 and attr rmsd > 0.337 ) and bondedto( attr rmsd < 23.305 and attr rmsd > 22.705 )) ( attr rmsd < 8.328 and attr rmsd > 8.268 ) 6 6 0 peak 20102 volume 7.57870 ppm1 0.367 ppm2 8.298 assi (( attr rmsd < 3.945 and attr rmsd > 3.885 ) and bondedto( attr rmsd < 55.835 and attr rmsd > 55.235 )) ( attr rmsd < 1.746 and attr rmsd > 1.686 ) 6 6 0 peak 20112 volume 10.15400 ppm1 3.915 ppm2 1.716 assi (( attr rmsd < 2.537 and attr rmsd > 2.477 ) and bondedto( attr rmsd < 32.67 and attr rmsd > 32.07 )) ( attr rmsd < 6.932 and attr rmsd > 6.872 ) 6 6 0 peak 20132 volume 3.43130 ppm1 2.507 ppm2 6.902 assi (( attr rmsd < 3.634 and attr rmsd > 3.574 ) and bondedto( attr rmsd < 41.541 and attr rmsd > 40.941 )) ( attr rmsd < 7.527 and attr rmsd > 7.467 ) 6 6 0 peak 20172 volume 3.59320 ppm1 3.604 ppm2 7.497 assi (( attr rmsd < 5.69 and attr rmsd > 5.63 ) and bondedto( attr rmsd < 59.531 and attr rmsd > 58.931 )) ( attr rmsd < 0.705 and attr rmsd > 0.645 ) 6 6 0 peak 20302 volume 7.70750 ppm1 5.660 ppm2 0.675 assi (( attr rmsd < 5.695 and attr rmsd > 5.635 ) and bondedto( attr rmsd < 59.531 and attr rmsd > 58.931 )) ( attr rmsd < 0.365 and attr rmsd > 0.305 ) 6 6 0 peak 20332 volume 7.18700 ppm1 5.665 ppm2 0.335 assi (( attr rmsd < 0.892 and attr rmsd > 0.832 ) and bondedto( attr rmsd < 23.059 and attr rmsd > 22.459 )) ( attr rmsd < 5.162 and attr rmsd > 5.102 ) 6 6 0 peak 20352 volume 11.96120 ppm1 0.862 ppm2 5.132 assi (( attr rmsd < 0.941 and attr rmsd > 0.881 ) and bondedto( attr rmsd < 15.173 and attr rmsd > 14.573 )) ( attr rmsd < 2.625 and attr rmsd > 2.565 ) 6 6 0 peak 20412 volume 3.51240 ppm1 0.911 ppm2 2.595 assi (( attr rmsd < 2.133 and attr rmsd > 2.073 ) and bondedto( attr rmsd < 32.67 and attr rmsd > 32.07 )) ( attr rmsd < 0.747 and attr rmsd > 0.687 ) 6 6 0 peak 20422 volume 6.31970 ppm1 2.103 ppm2 0.717 assi (( attr rmsd < 5.163 and attr rmsd > 5.103 ) and bondedto( attr rmsd < 61.996 and attr rmsd > 61.396 )) ( attr rmsd < 0.742 and attr rmsd > 0.682 ) 6 6 0 peak 20432 volume 10.42760 ppm1 5.133 ppm2 0.712 assi (( attr rmsd < 1.246 and attr rmsd > 1.186 ) and bondedto( attr rmsd < 29.22 and attr rmsd > 28.62 )) ( attr rmsd < 2.376 and attr rmsd > 2.316 ) 6 6 0 peak 20452 volume 24.59140 ppm1 1.216 ppm2 2.346 assi (( attr rmsd < 2.593 and attr rmsd > 2.533 ) and bondedto( attr rmsd < 42.281 and attr rmsd > 41.681 )) ( attr rmsd < 3.067 and attr rmsd > 3.007 ) 6 6 0 peak 20482 volume 13.28940 ppm1 2.563 ppm2 3.037 assi (( attr rmsd < 1.685 and attr rmsd > 1.625 ) and bondedto( attr rmsd < 32.423 and attr rmsd > 31.823 )) ( attr rmsd < 1.085 and attr rmsd > 1.025 ) 6 6 0 peak 20512 volume 19.51730 ppm1 1.655 ppm2 1.055 assi (( attr rmsd < 1.687 and attr rmsd > 1.627 ) and bondedto( attr rmsd < 32.423 and attr rmsd > 31.823 )) ( attr rmsd < 4.162 and attr rmsd > 4.102 ) 6 6 0 peak 20522 volume 23.13940 ppm1 1.657 ppm2 4.132 assi (( attr rmsd < 4.358 and attr rmsd > 4.298 ) and bondedto( attr rmsd < 55.835 and attr rmsd > 55.235 )) ( attr rmsd < 0.803 and attr rmsd > 0.743 ) 6 6 0 peak 20552 volume 6.88850 ppm1 4.328 ppm2 0.773 assi (( attr rmsd < 4.356 and attr rmsd > 4.296 ) and bondedto( attr rmsd < 55.835 and attr rmsd > 55.235 )) ( attr rmsd < 3.913 and attr rmsd > 3.853 ) 6 6 0 peak 20562 volume 7.52170 ppm1 4.326 ppm2 3.883 assi (( attr rmsd < 1 and attr rmsd > 0.94 ) and bondedto( attr rmsd < 22.326 and attr rmsd > 21.726 )) ( attr rmsd < 7.262 and attr rmsd > 7.202 ) 6 6 0 peak 20582 volume 5.77200 ppm1 0.970 ppm2 7.232 assi (( attr rmsd < 3.705 and attr rmsd > 3.645 ) and bondedto( attr rmsd < 44.499 and attr rmsd > 43.899 )) ( attr rmsd < 4.168 and attr rmsd > 4.108 ) 6 6 0 peak 20592 volume 4.34370 ppm1 3.675 ppm2 4.138 assi (( attr rmsd < 3.699 and attr rmsd > 3.639 ) and bondedto( attr rmsd < 44.74 and attr rmsd > 44.14 )) ( attr rmsd < 3.437 and attr rmsd > 3.377 ) 6 6 0 peak 20602 volume 10.07780 ppm1 3.669 ppm2 3.407 assi (( attr rmsd < 3.702 and attr rmsd > 3.642 ) and bondedto( attr rmsd < 44.74 and attr rmsd > 44.14 )) ( attr rmsd < 3.238 and attr rmsd > 3.178 ) 6 6 0 peak 20612 volume 7.99060 ppm1 3.672 ppm2 3.208 assi (( attr rmsd < 4.586 and attr rmsd > 4.526 ) and bondedto( attr rmsd < 44.499 and attr rmsd > 43.899 )) ( attr rmsd < 3.586 and attr rmsd > 3.526 ) 6 6 0 peak 20642 volume 13.46890 ppm1 4.556 ppm2 3.556 assi (( attr rmsd < 4.945 and attr rmsd > 4.885 ) and bondedto( attr rmsd < 58.54 and attr rmsd > 57.94 )) ( attr rmsd < 5.391 and attr rmsd > 5.331 ) 6 6 0 peak 20672 volume 7.10470 ppm1 4.915 ppm2 5.361 assi (( attr rmsd < 1.422 and attr rmsd > 1.362 ) and bondedto( attr rmsd < 33.163 and attr rmsd > 32.563 )) ( attr rmsd < 0.715 and attr rmsd > 0.655 ) 6 6 0 peak 20692 volume 6.49330 ppm1 1.392 ppm2 0.685 assi (( attr rmsd < -0.167 and attr rmsd > -0.227 ) and bondedto( attr rmsd < 20.841 and attr rmsd > 20.241 )) ( attr rmsd < 3.112 and attr rmsd > 3.052 ) 6 6 0 peak 20702 volume 4.47090 ppm1 -0.197 ppm2 3.082 assi (( attr rmsd < 5.156 and attr rmsd > 5.096 ) and bondedto( attr rmsd < 56.328 and attr rmsd > 55.728 )) ( attr rmsd < 1.498 and attr rmsd > 1.438 ) 6 6 0 peak 20762 volume 8.16430 ppm1 5.126 ppm2 1.468 assi (( attr rmsd < 3.997 and attr rmsd > 3.937 ) and bondedto( attr rmsd < 64.214 and attr rmsd > 63.614 )) ( attr rmsd < 2.274 and attr rmsd > 2.214 ) 6 6 0 peak 20782 volume 2.80340 ppm1 3.967 ppm2 2.244 assi (( attr rmsd < 3.999 and attr rmsd > 3.939 ) and bondedto( attr rmsd < 64.214 and attr rmsd > 63.614 )) ( attr rmsd < 3.558 and attr rmsd > 3.498 ) 6 6 0 peak 20792 volume 6.21460 ppm1 3.969 ppm2 3.528 assi (( attr rmsd < 1.495 and attr rmsd > 1.435 ) and bondedto( attr rmsd < 33.902 and attr rmsd > 33.302 )) ( attr rmsd < 7.12 and attr rmsd > 7.06 ) 6 6 0 peak 20802 volume 5.93910 ppm1 1.465 ppm2 7.090 assi (( attr rmsd < 0.821 and attr rmsd > 0.761 ) and bondedto( attr rmsd < 22.32 and attr rmsd > 21.72 )) ( attr rmsd < 2.883 and attr rmsd > 2.823 ) 6 6 0 peak 20812 volume 20.00840 ppm1 0.791 ppm2 2.853 assi (( attr rmsd < 0.827 and attr rmsd > 0.767 ) and bondedto( attr rmsd < 22.32 and attr rmsd > 21.72 )) ( attr rmsd < 3.945 and attr rmsd > 3.885 ) 6 6 0 peak 20822 volume 65.20090 ppm1 0.797 ppm2 3.915 assi (( attr rmsd < 0.83 and attr rmsd > 0.77 ) and bondedto( attr rmsd < 22.32 and attr rmsd > 21.72 )) ( attr rmsd < 4.423 and attr rmsd > 4.363 ) 6 6 0 peak 20832 volume 7.91070 ppm1 0.800 ppm2 4.393 assi (( attr rmsd < 1.212 and attr rmsd > 1.152 ) and bondedto( attr rmsd < 27.248 and attr rmsd > 26.648 )) ( attr rmsd < 7.119 and attr rmsd > 7.059 ) 6 6 0 peak 20912 volume 2.30350 ppm1 1.182 ppm2 7.089 assi (( attr rmsd < 1.216 and attr rmsd > 1.156 ) and bondedto( attr rmsd < 27.248 and attr rmsd > 26.648 )) ( attr rmsd < 7.018 and attr rmsd > 6.958 ) 6 6 0 peak 20922 volume 3.69910 ppm1 1.186 ppm2 6.988 assi (( attr rmsd < 0.938 and attr rmsd > 0.878 ) and bondedto( attr rmsd < 26.509 and attr rmsd > 25.909 )) ( attr rmsd < 7.519 and attr rmsd > 7.459 ) 6 6 0 peak 20942 volume 6.60680 ppm1 0.908 ppm2 7.489 assi (( attr rmsd < 3.667 and attr rmsd > 3.607 ) and bondedto( attr rmsd < 58.792 and attr rmsd > 58.192 )) ( attr rmsd < 8.128 and attr rmsd > 8.068 ) 6 6 0 peak 20962 volume 7.54100 ppm1 3.637 ppm2 8.098 assi (( attr rmsd < 1.808 and attr rmsd > 1.748 ) and bondedto( attr rmsd < 33.409 and attr rmsd > 32.809 )) ( attr rmsd < 2.31 and attr rmsd > 2.25 ) 6 6 0 peak 21002 volume 8.10110 ppm1 1.778 ppm2 2.280 assi (( attr rmsd < 2.952 and attr rmsd > 2.892 ) and bondedto( attr rmsd < 44.006 and attr rmsd > 43.406 )) ( attr rmsd < 3.297 and attr rmsd > 3.237 ) 6 6 0 peak 21032 volume 5.42190 ppm1 2.922 ppm2 3.267 assi (( attr rmsd < 5.135 and attr rmsd > 5.075 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 7.01 and attr rmsd > 6.95 ) 6 6 0 peak 21072 volume 5.83650 ppm1 5.105 ppm2 6.980 assi (( attr rmsd < 2.232 and attr rmsd > 2.172 ) and bondedto( attr rmsd < 37.106 and attr rmsd > 36.506 )) ( attr rmsd < 5.136 and attr rmsd > 5.076 ) 6 6 0 peak 21092 volume 12.73820 ppm1 2.202 ppm2 5.106 assi (( attr rmsd < 2.218 and attr rmsd > 2.158 ) and bondedto( attr rmsd < 36.86 and attr rmsd > 36.26 )) ( attr rmsd < 1.429 and attr rmsd > 1.369 ) 6 6 0 peak 21102 volume 11.73090 ppm1 2.188 ppm2 1.399 assi (( attr rmsd < 2.159 and attr rmsd > 2.099 ) and bondedto( attr rmsd < 37.106 and attr rmsd > 36.506 )) ( attr rmsd < 5.204 and attr rmsd > 5.144 ) 6 6 0 peak 21112 volume 9.03370 ppm1 2.129 ppm2 5.174 assi (( attr rmsd < 2.161 and attr rmsd > 2.101 ) and bondedto( attr rmsd < 37.106 and attr rmsd > 36.506 )) ( attr rmsd < 2.544 and attr rmsd > 2.484 ) 6 6 0 peak 21122 volume 12.00430 ppm1 2.131 ppm2 2.514 assi (( attr rmsd < 2.165 and attr rmsd > 2.105 ) and bondedto( attr rmsd < 37.106 and attr rmsd > 36.506 )) ( attr rmsd < 1.609 and attr rmsd > 1.549 ) 6 6 0 peak 21132 volume 18.78950 ppm1 2.135 ppm2 1.579 assi (( attr rmsd < 2.162 and attr rmsd > 2.102 ) and bondedto( attr rmsd < 37.106 and attr rmsd > 36.506 )) ( attr rmsd < 1.743 and attr rmsd > 1.683 ) 6 6 0 peak 21142 volume 14.25530 ppm1 2.132 ppm2 1.713 assi (( attr rmsd < 0.567 and attr rmsd > 0.507 ) and bondedto( attr rmsd < 23.552 and attr rmsd > 22.952 )) ( attr rmsd < 6.943 and attr rmsd > 6.883 ) 6 6 0 peak 21182 volume 11.09940 ppm1 0.537 ppm2 6.913 assi (( attr rmsd < 0.411 and attr rmsd > 0.351 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 1.751 and attr rmsd > 1.691 ) 6 6 0 peak 21192 volume 19.39710 ppm1 0.381 ppm2 1.721 assi (( attr rmsd < 0.404 and attr rmsd > 0.344 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 6.948 and attr rmsd > 6.888 ) 6 6 0 peak 21202 volume 21.94550 ppm1 0.374 ppm2 6.918 assi (( attr rmsd < 5.396 and attr rmsd > 5.336 ) and bondedto( attr rmsd < 55.83 and attr rmsd > 55.23 )) ( attr rmsd < 3.979 and attr rmsd > 3.919 ) 6 6 0 peak 21212 volume 2.93980 ppm1 5.366 ppm2 3.949 assi (( attr rmsd < 5.388 and attr rmsd > 5.328 ) and bondedto( attr rmsd < 55.83 and attr rmsd > 55.23 )) ( attr rmsd < 4.172 and attr rmsd > 4.112 ) 6 6 0 peak 21222 volume 8.77570 ppm1 5.358 ppm2 4.142 assi (( attr rmsd < 0.297 and attr rmsd > 0.237 ) and bondedto( attr rmsd < 13.201 and attr rmsd > 12.601 )) ( attr rmsd < 4.867 and attr rmsd > 4.807 ) 6 6 0 peak 21242 volume 9.71250 ppm1 0.267 ppm2 4.837 assi (( attr rmsd < 5.002 and attr rmsd > 4.942 ) and bondedto( attr rmsd < 53.863 and attr rmsd > 53.263 )) ( attr rmsd < 7.524 and attr rmsd > 7.464 ) 6 6 0 peak 21262 volume 3.49120 ppm1 4.972 ppm2 7.494 assi (( attr rmsd < 1.567 and attr rmsd > 1.507 ) and bondedto( attr rmsd < 34.88 and attr rmsd > 34.28 )) ( attr rmsd < 7.531 and attr rmsd > 7.471 ) 6 6 0 peak 21272 volume 2.86330 ppm1 1.537 ppm2 7.501 assi (( attr rmsd < 2.942 and attr rmsd > 2.882 ) and bondedto( attr rmsd < 38.584 and attr rmsd > 37.984 )) ( attr rmsd < 4.474 and attr rmsd > 4.414 ) 6 6 0 peak 21342 volume 7.19870 ppm1 2.912 ppm2 4.444 assi (( attr rmsd < 2.942 and attr rmsd > 2.882 ) and bondedto( attr rmsd < 38.584 and attr rmsd > 37.984 )) ( attr rmsd < 4.979 and attr rmsd > 4.919 ) 6 6 0 peak 21352 volume 7.35400 ppm1 2.912 ppm2 4.949 assi (( attr rmsd < 2.696 and attr rmsd > 2.636 ) and bondedto( attr rmsd < 38.584 and attr rmsd > 37.984 )) ( attr rmsd < 4.465 and attr rmsd > 4.405 ) 6 6 0 peak 21362 volume 2.62070 ppm1 2.666 ppm2 4.435 assi (( attr rmsd < 2.706 and attr rmsd > 2.646 ) and bondedto( attr rmsd < 38.584 and attr rmsd > 37.984 )) ( attr rmsd < 4.806 and attr rmsd > 4.746 ) 6 6 0 peak 21372 volume 1.22820 ppm1 2.676 ppm2 4.776 assi (( attr rmsd < 2.404 and attr rmsd > 2.344 ) and bondedto( attr rmsd < 40.556 and attr rmsd > 39.956 )) ( attr rmsd < 3.171 and attr rmsd > 3.111 ) 6 6 0 peak 21402 volume 4.65450 ppm1 2.374 ppm2 3.141 assi (( attr rmsd < 4.359 and attr rmsd > 4.299 ) and bondedto( attr rmsd < 63.228 and attr rmsd > 62.628 )) ( attr rmsd < 1.494 and attr rmsd > 1.434 ) 6 6 0 peak 21422 volume 3.98080 ppm1 4.329 ppm2 1.464 assi (( attr rmsd < 4.357 and attr rmsd > 4.297 ) and bondedto( attr rmsd < 63.228 and attr rmsd > 62.628 )) ( attr rmsd < 4.188 and attr rmsd > 4.128 ) 6 6 0 peak 21432 volume 18.26810 ppm1 4.327 ppm2 4.158 assi (( attr rmsd < 4.866 and attr rmsd > 4.806 ) and bondedto( attr rmsd < 53.124 and attr rmsd > 52.524 )) ( attr rmsd < 0.765 and attr rmsd > 0.705 ) 6 6 0 peak 21442 volume 16.47320 ppm1 4.836 ppm2 0.735 assi (( attr rmsd < 0.143 and attr rmsd > 0.083 ) and bondedto( attr rmsd < 24.537 and attr rmsd > 23.937 )) ( attr rmsd < 3.015 and attr rmsd > 2.955 ) 6 6 0 peak 21452 volume 8.49170 ppm1 0.113 ppm2 2.985 assi (( attr rmsd < 5.523 and attr rmsd > 5.463 ) and bondedto( attr rmsd < 57.806 and attr rmsd > 57.206 )) ( attr rmsd < 1.481 and attr rmsd > 1.421 ) 6 6 0 peak 21482 volume 2.96310 ppm1 5.493 ppm2 1.451 assi (( attr rmsd < 3.806 and attr rmsd > 3.746 ) and bondedto( attr rmsd < 66.431 and attr rmsd > 65.831 )) ( attr rmsd < 1.532 and attr rmsd > 1.472 ) 6 6 0 peak 21492 volume 6.02950 ppm1 3.776 ppm2 1.502 assi (( attr rmsd < 3.7 and attr rmsd > 3.64 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 1.896 and attr rmsd > 1.836 ) 6 6 0 peak 21502 volume 7.18140 ppm1 3.670 ppm2 1.866 assi (( attr rmsd < 3.69 and attr rmsd > 3.63 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 0.892 and attr rmsd > 0.832 ) 6 6 0 peak 21512 volume 10.00110 ppm1 3.660 ppm2 0.862 assi (( attr rmsd < 3.69 and attr rmsd > 3.63 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 2.841 and attr rmsd > 2.781 ) 6 6 0 peak 21522 volume 10.71700 ppm1 3.660 ppm2 2.811 assi (( attr rmsd < 3.691 and attr rmsd > 3.631 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 4.419 and attr rmsd > 4.359 ) 6 6 0 peak 21532 volume 6.73250 ppm1 3.661 ppm2 4.389 assi (( attr rmsd < 2.546 and attr rmsd > 2.486 ) and bondedto( attr rmsd < 32.423 and attr rmsd > 31.823 )) ( attr rmsd < 3.248 and attr rmsd > 3.188 ) 6 6 0 peak 21542 volume 7.96720 ppm1 2.516 ppm2 3.218 assi (( attr rmsd < 2.135 and attr rmsd > 2.075 ) and bondedto( attr rmsd < 18.13 and attr rmsd > 17.53 )) ( attr rmsd < 2.961 and attr rmsd > 2.901 ) 6 6 0 peak 21552 volume 5.27230 ppm1 2.105 ppm2 2.931 assi (( attr rmsd < 2.786 and attr rmsd > 2.726 ) and bondedto( attr rmsd < 32.423 and attr rmsd > 31.823 )) ( attr rmsd < 0.985 and attr rmsd > 0.925 ) 6 6 0 peak 21582 volume 5.45110 ppm1 2.756 ppm2 0.955 assi (( attr rmsd < 5.015 and attr rmsd > 4.955 ) and bondedto( attr rmsd < 52.631 and attr rmsd > 52.031 )) ( attr rmsd < 0.755 and attr rmsd > 0.695 ) 6 6 0 peak 21592 volume 4.10790 ppm1 4.985 ppm2 0.725 assi (( attr rmsd < 2.6 and attr rmsd > 2.54 ) and bondedto( attr rmsd < 34.641 and attr rmsd > 34.041 )) ( attr rmsd < 0.753 and attr rmsd > 0.693 ) 6 6 0 peak 21602 volume 5.99240 ppm1 2.570 ppm2 0.723 assi (( attr rmsd < 2.295 and attr rmsd > 2.235 ) and bondedto( attr rmsd < 34.641 and attr rmsd > 34.041 )) ( attr rmsd < 0.751 and attr rmsd > 0.691 ) 6 6 0 peak 21612 volume 2.74530 ppm1 2.265 ppm2 0.721 assi (( attr rmsd < 2.301 and attr rmsd > 2.241 ) and bondedto( attr rmsd < 34.641 and attr rmsd > 34.041 )) ( attr rmsd < 1.885 and attr rmsd > 1.825 ) 6 6 0 peak 21622 volume 8.62580 ppm1 2.271 ppm2 1.855 assi (( attr rmsd < 1.879 and attr rmsd > 1.819 ) and bondedto( attr rmsd < 19.855 and attr rmsd > 19.255 )) ( attr rmsd < 4.495 and attr rmsd > 4.435 ) 6 6 0 peak 21632 volume 22.76970 ppm1 1.849 ppm2 4.465 assi (( attr rmsd < 1.884 and attr rmsd > 1.824 ) and bondedto( attr rmsd < 19.855 and attr rmsd > 19.255 )) ( attr rmsd < 3.251 and attr rmsd > 3.191 ) 6 6 0 peak 21642 volume 3.17240 ppm1 1.854 ppm2 3.221 assi (( attr rmsd < 1.892 and attr rmsd > 1.832 ) and bondedto( attr rmsd < 19.855 and attr rmsd > 19.255 )) ( attr rmsd < 2.833 and attr rmsd > 2.773 ) 6 6 0 peak 21652 volume 5.94350 ppm1 1.862 ppm2 2.803 assi (( attr rmsd < 4.758 and attr rmsd > 4.698 ) and bondedto( attr rmsd < 53.124 and attr rmsd > 52.524 )) ( attr rmsd < 4.579 and attr rmsd > 4.519 ) 6 6 0 peak 21672 volume 11.14160 ppm1 4.728 ppm2 4.549 assi (( attr rmsd < 0.734 and attr rmsd > 0.674 ) and bondedto( attr rmsd < 21.087 and attr rmsd > 20.487 )) ( attr rmsd < 5.017 and attr rmsd > 4.957 ) 6 6 0 peak 21682 volume 3.11470 ppm1 0.704 ppm2 4.987 assi (( attr rmsd < 0.729 and attr rmsd > 0.669 ) and bondedto( attr rmsd < 21.087 and attr rmsd > 20.487 )) ( attr rmsd < 6.984 and attr rmsd > 6.924 ) 6 6 0 peak 21692 volume 4.03300 ppm1 0.699 ppm2 6.954 assi (( attr rmsd < 0.796 and attr rmsd > 0.736 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 2.272 and attr rmsd > 2.212 ) 6 6 0 peak 21702 volume 10.25810 ppm1 0.766 ppm2 2.242 assi (( attr rmsd < 0.804 and attr rmsd > 0.744 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 5.377 and attr rmsd > 5.317 ) 6 6 0 peak 21712 volume 6.21400 ppm1 0.774 ppm2 5.347 assi (( attr rmsd < 0.798 and attr rmsd > 0.738 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 5.769 and attr rmsd > 5.709 ) 6 6 0 peak 21722 volume 6.46480 ppm1 0.768 ppm2 5.739 assi (( attr rmsd < 0.799 and attr rmsd > 0.739 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 6.987 and attr rmsd > 6.927 ) 6 6 0 peak 21732 volume 7.46390 ppm1 0.769 ppm2 6.957 assi (( attr rmsd < 4.257 and attr rmsd > 4.197 ) and bondedto( attr rmsd < 49.92 and attr rmsd > 49.32 )) ( attr rmsd < 6.9 and attr rmsd > 6.84 ) 6 6 0 peak 21772 volume 5.20730 ppm1 4.227 ppm2 6.870 assi (( attr rmsd < 3.91 and attr rmsd > 3.85 ) and bondedto( attr rmsd < 62.242 and attr rmsd > 61.642 )) ( attr rmsd < 4.104 and attr rmsd > 4.044 ) 6 6 0 peak 21802 volume 4.36390 ppm1 3.880 ppm2 4.074 assi (( attr rmsd < 0.816 and attr rmsd > 0.756 ) and bondedto( attr rmsd < 29.22 and attr rmsd > 28.62 )) ( attr rmsd < 4.085 and attr rmsd > 4.025 ) 6 6 0 peak 21822 volume 4.55400 ppm1 0.786 ppm2 4.055 assi (( attr rmsd < 0.643 and attr rmsd > 0.583 ) and bondedto( attr rmsd < 28.727 and attr rmsd > 28.127 )) ( attr rmsd < 1.087 and attr rmsd > 1.027 ) 6 6 0 peak 21832 volume 19.47370 ppm1 0.613 ppm2 1.057 assi (( attr rmsd < 4.796 and attr rmsd > 4.736 ) and bondedto( attr rmsd < 56.574 and attr rmsd > 55.974 )) ( attr rmsd < 7.26 and attr rmsd > 7.2 ) 6 6 0 peak 21862 volume 2.76290 ppm1 4.766 ppm2 7.230 assi (( attr rmsd < 4.816 and attr rmsd > 4.756 ) and bondedto( attr rmsd < 56.574 and attr rmsd > 55.974 )) ( attr rmsd < 4.42 and attr rmsd > 4.36 ) 6 6 0 peak 21872 volume 15.65920 ppm1 4.786 ppm2 4.390 assi (( attr rmsd < 4.824 and attr rmsd > 4.764 ) and bondedto( attr rmsd < 56.574 and attr rmsd > 55.974 )) ( attr rmsd < 1.893 and attr rmsd > 1.833 ) 6 6 0 peak 21882 volume 4.71880 ppm1 4.794 ppm2 1.863 assi (( attr rmsd < 4.67 and attr rmsd > 4.61 ) and bondedto( attr rmsd < 51.892 and attr rmsd > 51.292 )) ( attr rmsd < 1.712 and attr rmsd > 1.652 ) 6 6 0 peak 21922 volume 8.00680 ppm1 4.640 ppm2 1.682 assi (( attr rmsd < 2.925 and attr rmsd > 2.865 ) and bondedto( attr rmsd < 38.338 and attr rmsd > 37.738 )) ( attr rmsd < 1.784 and attr rmsd > 1.724 ) 6 6 0 peak 21932 volume 6.60500 ppm1 2.895 ppm2 1.754 assi (( attr rmsd < 1.98 and attr rmsd > 1.92 ) and bondedto( attr rmsd < 27.248 and attr rmsd > 26.648 )) ( attr rmsd < 3.682 and attr rmsd > 3.622 ) 6 6 0 peak 21952 volume 12.36570 ppm1 1.950 ppm2 3.652 assi (( attr rmsd < 3.152 and attr rmsd > 3.092 ) and bondedto( attr rmsd < 38.338 and attr rmsd > 37.738 )) ( attr rmsd < 4.681 and attr rmsd > 4.621 ) 6 6 0 peak 21962 volume 5.34460 ppm1 3.122 ppm2 4.651 assi (( attr rmsd < 0.698 and attr rmsd > 0.638 ) and bondedto( attr rmsd < 25.523 and attr rmsd > 24.923 )) ( attr rmsd < 5.77 and attr rmsd > 5.71 ) 6 6 0 peak 21972 volume 10.42570 ppm1 0.668 ppm2 5.740 assi (( attr rmsd < 0.684 and attr rmsd > 0.624 ) and bondedto( attr rmsd < 25.523 and attr rmsd > 24.923 )) ( attr rmsd < 7.638 and attr rmsd > 7.578 ) 6 6 0 peak 21982 volume 6.43000 ppm1 0.654 ppm2 7.608 assi (( attr rmsd < 1.297 and attr rmsd > 1.237 ) and bondedto( attr rmsd < 22.812 and attr rmsd > 22.212 )) ( attr rmsd < 7.513 and attr rmsd > 7.453 ) 6 6 0 peak 22012 volume 6.50530 ppm1 1.267 ppm2 7.483 assi (( attr rmsd < 3.679 and attr rmsd > 3.619 ) and bondedto( attr rmsd < 56.82 and attr rmsd > 56.22 )) ( attr rmsd < 0.805 and attr rmsd > 0.745 ) 6 6 0 peak 22052 volume 12.97580 ppm1 3.649 ppm2 0.775 assi (( attr rmsd < 2.296 and attr rmsd > 2.236 ) and bondedto( attr rmsd < 39.077 and attr rmsd > 38.477 )) ( attr rmsd < 5.111 and attr rmsd > 5.051 ) 6 6 0 peak 22062 volume 6.14170 ppm1 2.266 ppm2 5.081 assi (( attr rmsd < 3.278 and attr rmsd > 3.218 ) and bondedto( attr rmsd < 64.953 and attr rmsd > 64.353 )) ( attr rmsd < 3.847 and attr rmsd > 3.787 ) 6 6 0 peak 22182 volume 7.86490 ppm1 3.248 ppm2 3.817 assi (( attr rmsd < 1.644 and attr rmsd > 1.584 ) and bondedto( attr rmsd < 29.959 and attr rmsd > 29.359 )) ( attr rmsd < 4.696 and attr rmsd > 4.636 ) 6 6 0 peak 22262 volume 14.41570 ppm1 1.614 ppm2 4.666 assi (( attr rmsd < 4.685 and attr rmsd > 4.625 ) and bondedto( attr rmsd < 50.906 and attr rmsd > 50.306 )) ( attr rmsd < 1.045 and attr rmsd > 0.985 ) 6 6 0 peak 22342 volume 2.32630 ppm1 4.655 ppm2 1.015 assi (( attr rmsd < 4.682 and attr rmsd > 4.622 ) and bondedto( attr rmsd < 50.906 and attr rmsd > 50.306 )) ( attr rmsd < 1.438 and attr rmsd > 1.378 ) 6 6 0 peak 22352 volume 3.27580 ppm1 4.652 ppm2 1.408 assi (( attr rmsd < 0.703 and attr rmsd > 0.643 ) and bondedto( attr rmsd < 15.419 and attr rmsd > 14.819 )) ( attr rmsd < 1.514 and attr rmsd > 1.454 ) 6 6 0 peak 22382 volume 4.96660 ppm1 0.673 ppm2 1.484 assi (( attr rmsd < 4.453 and attr rmsd > 4.393 ) and bondedto( attr rmsd < 61.749 and attr rmsd > 61.149 )) ( attr rmsd < 5.156 and attr rmsd > 5.096 ) 6 6 0 peak 22412 volume 6.08360 ppm1 4.423 ppm2 5.126 assi (( attr rmsd < 3.797 and attr rmsd > 3.737 ) and bondedto( attr rmsd < 50.9 and attr rmsd > 50.3 )) ( attr rmsd < 1.096 and attr rmsd > 1.036 ) 6 6 0 peak 22432 volume 4.15630 ppm1 3.767 ppm2 1.066 assi (( attr rmsd < 0.912 and attr rmsd > 0.852 ) and bondedto( attr rmsd < 18.869 and attr rmsd > 18.269 )) ( attr rmsd < 4.092 and attr rmsd > 4.032 ) 6 6 0 peak 22512 volume 7.40420 ppm1 0.882 ppm2 4.062 assi (( attr rmsd < 0.91 and attr rmsd > 0.85 ) and bondedto( attr rmsd < 18.869 and attr rmsd > 18.269 )) ( attr rmsd < 3.909 and attr rmsd > 3.849 ) 6 6 0 peak 22522 volume 6.40680 ppm1 0.880 ppm2 3.879 assi (( attr rmsd < 0.918 and attr rmsd > 0.858 ) and bondedto( attr rmsd < 18.869 and attr rmsd > 18.269 )) ( attr rmsd < 6.949 and attr rmsd > 6.889 ) 6 6 0 peak 22532 volume 7.60630 ppm1 0.888 ppm2 6.919 assi (( attr rmsd < 5.168 and attr rmsd > 5.108 ) and bondedto( attr rmsd < 69.389 and attr rmsd > 68.789 )) ( attr rmsd < 0.853 and attr rmsd > 0.793 ) 6 6 0 peak 22552 volume 4.20810 ppm1 5.138 ppm2 0.823 assi (( attr rmsd < 5.154 and attr rmsd > 5.094 ) and bondedto( attr rmsd < 69.389 and attr rmsd > 68.789 )) ( attr rmsd < 2.089 and attr rmsd > 2.029 ) 6 6 0 peak 22562 volume 1.53090 ppm1 5.124 ppm2 2.059 assi (( attr rmsd < 0.925 and attr rmsd > 0.865 ) and bondedto( attr rmsd < 18.869 and attr rmsd > 18.269 )) ( attr rmsd < 7.081 and attr rmsd > 7.021 ) 6 6 0 peak 22572 volume 2.64220 ppm1 0.895 ppm2 7.051 assi (( attr rmsd < 0.922 and attr rmsd > 0.862 ) and bondedto( attr rmsd < 18.869 and attr rmsd > 18.269 )) ( attr rmsd < -0.045 and attr rmsd > -0.105 ) 6 6 0 peak 22582 volume 9.51180 ppm1 0.892 ppm2 -0.075 assi (( attr rmsd < 0.922 and attr rmsd > 0.862 ) and bondedto( attr rmsd < 18.869 and attr rmsd > 18.269 )) ( attr rmsd < 0.989 and attr rmsd > 0.929 ) 6 6 0 peak 22592 volume 18.84590 ppm1 0.892 ppm2 0.959 assi (( attr rmsd < 0.845 and attr rmsd > 0.785 ) and bondedto( attr rmsd < 14.187 and attr rmsd > 13.587 )) ( attr rmsd < 5.42 and attr rmsd > 5.36 ) 6 6 0 peak 22602 volume 2.09580 ppm1 0.815 ppm2 5.390 assi (( attr rmsd < 4.731 and attr rmsd > 4.671 ) and bondedto( attr rmsd < 54.356 and attr rmsd > 53.756 )) ( attr rmsd < 0.495 and attr rmsd > 0.435 ) 6 6 0 peak 22612 volume 6.34390 ppm1 4.701 ppm2 0.465 assi (( attr rmsd < 4.724 and attr rmsd > 4.664 ) and bondedto( attr rmsd < 54.356 and attr rmsd > 53.756 )) ( attr rmsd < 5.163 and attr rmsd > 5.103 ) 6 6 0 peak 22622 volume 6.00080 ppm1 4.694 ppm2 5.133 assi (( attr rmsd < 4.727 and attr rmsd > 4.667 ) and bondedto( attr rmsd < 54.356 and attr rmsd > 53.756 )) ( attr rmsd < 4.518 and attr rmsd > 4.458 ) 6 6 0 peak 22632 volume 26.04960 ppm1 4.697 ppm2 4.488 assi (( attr rmsd < 2.292 and attr rmsd > 2.232 ) and bondedto( attr rmsd < 32.916 and attr rmsd > 32.316 )) ( attr rmsd < 2.958 and attr rmsd > 2.898 ) 6 6 0 peak 22652 volume 9.34550 ppm1 2.262 ppm2 2.928 assi (( attr rmsd < 2.295 and attr rmsd > 2.235 ) and bondedto( attr rmsd < 32.916 and attr rmsd > 32.316 )) ( attr rmsd < 7.689 and attr rmsd > 7.629 ) 6 6 0 peak 22662 volume 15.37700 ppm1 2.265 ppm2 7.659 assi (( attr rmsd < 3.888 and attr rmsd > 3.828 ) and bondedto( attr rmsd < 59.285 and attr rmsd > 58.685 )) ( attr rmsd < 1.915 and attr rmsd > 1.855 ) 6 6 0 peak 22672 volume 17.32870 ppm1 3.858 ppm2 1.885 assi (( attr rmsd < 1.722 and attr rmsd > 1.662 ) and bondedto( attr rmsd < 26.509 and attr rmsd > 25.909 )) ( attr rmsd < 3.997 and attr rmsd > 3.937 ) 6 6 0 peak 22702 volume 4.76710 ppm1 1.692 ppm2 3.967 assi (( attr rmsd < 3.213 and attr rmsd > 3.153 ) and bondedto( attr rmsd < 42.527 and attr rmsd > 41.927 )) ( attr rmsd < 4.281 and attr rmsd > 4.221 ) 6 6 0 peak 22712 volume 6.05750 ppm1 3.183 ppm2 4.251 assi (( attr rmsd < 3.22 and attr rmsd > 3.16 ) and bondedto( attr rmsd < 42.527 and attr rmsd > 41.927 )) ( attr rmsd < 6.951 and attr rmsd > 6.891 ) 6 6 0 peak 22722 volume 6.11870 ppm1 3.190 ppm2 6.921 assi (( attr rmsd < 3.21 and attr rmsd > 3.15 ) and bondedto( attr rmsd < 42.527 and attr rmsd > 41.927 )) ( attr rmsd < 1.333 and attr rmsd > 1.273 ) 6 6 0 peak 22732 volume 4.15720 ppm1 3.180 ppm2 1.303 assi (( attr rmsd < 3.088 and attr rmsd > 3.028 ) and bondedto( attr rmsd < 41.788 and attr rmsd > 41.188 )) ( attr rmsd < 0.589 and attr rmsd > 0.529 ) 6 6 0 peak 22742 volume 8.71550 ppm1 3.058 ppm2 0.559 assi (( attr rmsd < 5.223 and attr rmsd > 5.163 ) and bondedto( attr rmsd < 54.356 and attr rmsd > 53.756 )) ( attr rmsd < 1.262 and attr rmsd > 1.202 ) 6 6 0 peak 22752 volume 5.28770 ppm1 5.193 ppm2 1.232 assi (( attr rmsd < 5.22 and attr rmsd > 5.16 ) and bondedto( attr rmsd < 54.356 and attr rmsd > 53.756 )) ( attr rmsd < 0.545 and attr rmsd > 0.485 ) 6 6 0 peak 22762 volume 4.54080 ppm1 5.190 ppm2 0.515 assi (( attr rmsd < 5.391 and attr rmsd > 5.331 ) and bondedto( attr rmsd < 55.835 and attr rmsd > 55.235 )) ( attr rmsd < 4.942 and attr rmsd > 4.882 ) 6 6 0 peak 22772 volume 8.53330 ppm1 5.361 ppm2 4.912 assi (( attr rmsd < 5.154 and attr rmsd > 5.094 ) and bondedto( attr rmsd < 61.996 and attr rmsd > 61.396 )) ( attr rmsd < 0.584 and attr rmsd > 0.524 ) 6 6 0 peak 22782 volume 14.18750 ppm1 5.124 ppm2 0.554 assi (( attr rmsd < 4.591 and attr rmsd > 4.531 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 0.614 and attr rmsd > 0.554 ) 6 6 0 peak 22792 volume 11.15850 ppm1 4.561 ppm2 0.584 assi (( attr rmsd < 4.548 and attr rmsd > 4.488 ) and bondedto( attr rmsd < 58.053 and attr rmsd > 57.453 )) ( attr rmsd < 7.212 and attr rmsd > 7.152 ) 6 6 0 peak 22812 volume 4.07240 ppm1 4.518 ppm2 7.182 assi (( attr rmsd < 3.241 and attr rmsd > 3.181 ) and bondedto( attr rmsd < 29.712 and attr rmsd > 29.112 )) ( attr rmsd < 3.615 and attr rmsd > 3.555 ) 6 6 0 peak 22822 volume 6.17350 ppm1 3.211 ppm2 3.585 assi (( attr rmsd < 3.405 and attr rmsd > 3.345 ) and bondedto( attr rmsd < 29.712 and attr rmsd > 29.112 )) ( attr rmsd < 3.618 and attr rmsd > 3.558 ) 6 6 0 peak 22832 volume 3.93570 ppm1 3.375 ppm2 3.588 assi (( attr rmsd < 4.712 and attr rmsd > 4.652 ) and bondedto( attr rmsd < 54.356 and attr rmsd > 53.756 )) ( attr rmsd < 1.269 and attr rmsd > 1.209 ) 6 6 0 peak 22862 volume 5.49800 ppm1 4.682 ppm2 1.239 assi (( attr rmsd < 4.159 and attr rmsd > 4.099 ) and bondedto( attr rmsd < 45.484 and attr rmsd > 44.884 )) ( attr rmsd < 4.574 and attr rmsd > 4.514 ) 6 6 0 peak 22892 volume 7.71330 ppm1 4.129 ppm2 4.544 assi (( attr rmsd < 3.566 and attr rmsd > 3.506 ) and bondedto( attr rmsd < 45.484 and attr rmsd > 44.884 )) ( attr rmsd < 3.697 and attr rmsd > 3.637 ) 6 6 0 peak 22912 volume 3.57260 ppm1 3.536 ppm2 3.667 assi (( attr rmsd < 4.18 and attr rmsd > 4.12 ) and bondedto( attr rmsd < 64.706 and attr rmsd > 64.106 )) ( attr rmsd < 4.472 and attr rmsd > 4.412 ) 6 6 0 peak 22922 volume 10.02720 ppm1 4.150 ppm2 4.442 assi (( attr rmsd < 4.302 and attr rmsd > 4.242 ) and bondedto( attr rmsd < 64.706 and attr rmsd > 64.106 )) ( attr rmsd < 3.978 and attr rmsd > 3.918 ) 6 6 0 peak 22932 volume 15.51000 ppm1 4.272 ppm2 3.948 assi (( attr rmsd < 4.173 and attr rmsd > 4.113 ) and bondedto( attr rmsd < 64.706 and attr rmsd > 64.106 )) ( attr rmsd < 3.978 and attr rmsd > 3.918 ) 6 6 0 peak 22942 volume 55.35760 ppm1 4.143 ppm2 3.948 assi (( attr rmsd < 4.176 and attr rmsd > 4.116 ) and bondedto( attr rmsd < 64.706 and attr rmsd > 64.106 )) ( attr rmsd < 5.387 and attr rmsd > 5.327 ) 6 6 0 peak 22952 volume 8.57240 ppm1 4.146 ppm2 5.357 assi (( attr rmsd < 4.302 and attr rmsd > 4.242 ) and bondedto( attr rmsd < 64.706 and attr rmsd > 64.106 )) ( attr rmsd < 5.39 and attr rmsd > 5.33 ) 6 6 0 peak 22962 volume 2.37960 ppm1 4.272 ppm2 5.360 assi (( attr rmsd < 5.113 and attr rmsd > 5.053 ) and bondedto( attr rmsd < 59.038 and attr rmsd > 58.438 )) ( attr rmsd < 5.389 and attr rmsd > 5.329 ) 6 6 0 peak 22972 volume 5.49100 ppm1 5.083 ppm2 5.359 assi (( attr rmsd < 5.137 and attr rmsd > 5.077 ) and bondedto( attr rmsd < 58.792 and attr rmsd > 58.192 )) ( attr rmsd < 8.005 and attr rmsd > 7.945 ) 6 6 0 peak 22982 volume 11.49510 ppm1 5.107 ppm2 7.975 assi (( attr rmsd < 3.931 and attr rmsd > 3.871 ) and bondedto( attr rmsd < 72.592 and attr rmsd > 71.992 )) ( attr rmsd < 2.845 and attr rmsd > 2.785 ) 6 6 0 peak 22992 volume 4.94410 ppm1 3.901 ppm2 2.815 assi (( attr rmsd < 3.933 and attr rmsd > 3.873 ) and bondedto( attr rmsd < 72.592 and attr rmsd > 71.992 )) ( attr rmsd < 3.699 and attr rmsd > 3.639 ) 6 6 0 peak 23002 volume 3.28870 ppm1 3.903 ppm2 3.669 assi (( attr rmsd < 0.896 and attr rmsd > 0.836 ) and bondedto( attr rmsd < 21.826 and attr rmsd > 21.226 )) ( attr rmsd < 1.861 and attr rmsd > 1.801 ) 6 6 0 peak 23022 volume 13.19330 ppm1 0.866 ppm2 1.831 assi (( attr rmsd < 0.915 and attr rmsd > 0.855 ) and bondedto( attr rmsd < 27.495 and attr rmsd > 26.895 )) ( attr rmsd < 1.154 and attr rmsd > 1.094 ) 6 6 0 peak 23032 volume 6.47360 ppm1 0.885 ppm2 1.124 assi (( attr rmsd < 2.222 and attr rmsd > 2.162 ) and bondedto( attr rmsd < 36.859 and attr rmsd > 36.259 )) ( attr rmsd < 0.407 and attr rmsd > 0.347 ) 6 6 0 peak 23042 volume 8.15110 ppm1 2.192 ppm2 0.377 assi (( attr rmsd < 4.518 and attr rmsd > 4.458 ) and bondedto( attr rmsd < 55.588 and attr rmsd > 54.988 )) ( attr rmsd < 4.729 and attr rmsd > 4.669 ) 6 6 0 peak 23062 volume 20.07530 ppm1 4.488 ppm2 4.699 assi (( attr rmsd < 1.773 and attr rmsd > 1.713 ) and bondedto( attr rmsd < 26.262 and attr rmsd > 25.662 )) ( attr rmsd < 0.768 and attr rmsd > 0.708 ) 6 6 0 peak 23072 volume 10.35270 ppm1 1.743 ppm2 0.738 assi (( attr rmsd < 1.776 and attr rmsd > 1.716 ) and bondedto( attr rmsd < 26.262 and attr rmsd > 25.662 )) ( attr rmsd < -0.322 and attr rmsd > -0.382 ) 6 6 0 peak 23082 volume 7.79990 ppm1 1.746 ppm2 -0.352 assi (( attr rmsd < 1.631 and attr rmsd > 1.571 ) and bondedto( attr rmsd < 18.376 and attr rmsd > 17.776 )) ( attr rmsd < 6.894 and attr rmsd > 6.834 ) 6 6 0 peak 23112 volume 6.20020 ppm1 1.601 ppm2 6.864 assi (( attr rmsd < 0.988 and attr rmsd > 0.928 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 2.878 and attr rmsd > 2.818 ) 6 6 0 peak 23162 volume 12.03480 ppm1 0.958 ppm2 2.848 assi (( attr rmsd < 0.988 and attr rmsd > 0.928 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 2.8 and attr rmsd > 2.74 ) 6 6 0 peak 23172 volume 16.40320 ppm1 0.958 ppm2 2.770 assi (( attr rmsd < 1.118 and attr rmsd > 1.058 ) and bondedto( attr rmsd < 21.334 and attr rmsd > 20.734 )) ( attr rmsd < 3.316 and attr rmsd > 3.256 ) 6 6 0 peak 23182 volume 3.46210 ppm1 1.088 ppm2 3.286 assi (( attr rmsd < 0.408 and attr rmsd > 0.348 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 7.089 and attr rmsd > 7.029 ) 6 6 0 peak 23192 volume 5.86740 ppm1 0.378 ppm2 7.059 assi (( attr rmsd < 1.672 and attr rmsd > 1.612 ) and bondedto( attr rmsd < 28.973 and attr rmsd > 28.373 )) ( attr rmsd < 2.313 and attr rmsd > 2.253 ) 6 6 0 peak 23232 volume 5.31600 ppm1 1.642 ppm2 2.283 assi (( attr rmsd < 1.477 and attr rmsd > 1.417 ) and bondedto( attr rmsd < 27.25 and attr rmsd > 26.65 )) ( attr rmsd < 1.87 and attr rmsd > 1.81 ) 6 6 0 peak 23252 volume 24.82200 ppm1 1.447 ppm2 1.840 assi (( attr rmsd < 0.902 and attr rmsd > 0.842 ) and bondedto( attr rmsd < 21.826 and attr rmsd > 21.226 )) ( attr rmsd < 8.018 and attr rmsd > 7.958 ) 6 6 0 peak 23262 volume 3.56480 ppm1 0.872 ppm2 7.988 assi (( attr rmsd < 3.222 and attr rmsd > 3.162 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 2.843 and attr rmsd > 2.783 ) 6 6 0 peak 23272 volume 5.56750 ppm1 3.192 ppm2 2.813 assi (( attr rmsd < 3.213 and attr rmsd > 3.153 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 3.708 and attr rmsd > 3.648 ) 6 6 0 peak 23282 volume 7.32260 ppm1 3.183 ppm2 3.678 assi (( attr rmsd < 3.819 and attr rmsd > 3.759 ) and bondedto( attr rmsd < 66.185 and attr rmsd > 65.585 )) ( attr rmsd < 1.899 and attr rmsd > 1.839 ) 6 6 0 peak 23292 volume 6.41340 ppm1 3.789 ppm2 1.869 assi (( attr rmsd < 1.044 and attr rmsd > 0.984 ) and bondedto( attr rmsd < 14.187 and attr rmsd > 13.587 )) ( attr rmsd < 1.515 and attr rmsd > 1.455 ) 6 6 0 peak 23312 volume 6.11340 ppm1 1.014 ppm2 1.485 assi (( attr rmsd < 5.369 and attr rmsd > 5.309 ) and bondedto( attr rmsd < 54.11 and attr rmsd > 53.51 )) ( attr rmsd < 5.763 and attr rmsd > 5.703 ) 6 6 0 peak 23322 volume 7.20100 ppm1 5.339 ppm2 5.733 assi (( attr rmsd < 0.828 and attr rmsd > 0.768 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 7.006 and attr rmsd > 6.946 ) 6 6 0 peak 23332 volume 10.95170 ppm1 0.798 ppm2 6.976 assi (( attr rmsd < 0.832 and attr rmsd > 0.772 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 5.136 and attr rmsd > 5.076 ) 6 6 0 peak 23342 volume 17.57930 ppm1 0.802 ppm2 5.106 assi (( attr rmsd < 0.838 and attr rmsd > 0.778 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 4.776 and attr rmsd > 4.716 ) 6 6 0 peak 23352 volume 8.28950 ppm1 0.808 ppm2 4.746 assi (( attr rmsd < 0.829 and attr rmsd > 0.769 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 3.557 and attr rmsd > 3.497 ) 6 6 0 peak 23362 volume 5.87780 ppm1 0.799 ppm2 3.527 assi (( attr rmsd < 0.408 and attr rmsd > 0.348 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 0.998 and attr rmsd > 0.938 ) 6 6 0 peak 23372 volume 15.29340 ppm1 0.378 ppm2 0.968 assi (( attr rmsd < 0.404 and attr rmsd > 0.344 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 0.793 and attr rmsd > 0.733 ) 6 6 0 peak 23382 volume 61.92610 ppm1 0.374 ppm2 0.763 assi (( attr rmsd < 0.58 and attr rmsd > 0.52 ) and bondedto( attr rmsd < 23.552 and attr rmsd > 22.952 )) ( attr rmsd < 1 and attr rmsd > 0.94 ) 6 6 0 peak 23392 volume 43.75150 ppm1 0.550 ppm2 0.970 assi (( attr rmsd < 0.303 and attr rmsd > 0.243 ) and bondedto( attr rmsd < 13.201 and attr rmsd > 12.601 )) ( attr rmsd < 4.995 and attr rmsd > 4.935 ) 6 6 0 peak 23402 volume 3.33590 ppm1 0.273 ppm2 4.965 assi (( attr rmsd < 1.052 and attr rmsd > 0.992 ) and bondedto( attr rmsd < 27.495 and attr rmsd > 26.895 )) ( attr rmsd < 2.074 and attr rmsd > 2.014 ) 6 6 0 peak 23412 volume 3.17190 ppm1 1.022 ppm2 2.044 assi (( attr rmsd < 2.097 and attr rmsd > 2.037 ) and bondedto( attr rmsd < 34.395 and attr rmsd > 33.795 )) ( attr rmsd < 1.45 and attr rmsd > 1.39 ) 6 6 0 peak 23422 volume 18.68200 ppm1 2.067 ppm2 1.420 assi (( attr rmsd < 5.321 and attr rmsd > 5.261 ) and bondedto( attr rmsd < 61.749 and attr rmsd > 61.149 )) ( attr rmsd < 1.347 and attr rmsd > 1.287 ) 6 6 0 peak 23432 volume 7.93160 ppm1 5.291 ppm2 1.317 assi (( attr rmsd < -0.055 and attr rmsd > -0.115 ) and bondedto( attr rmsd < 18.376 and attr rmsd > 17.776 )) ( attr rmsd < 1.475 and attr rmsd > 1.415 ) 6 6 0 peak 23442 volume 18.37940 ppm1 -0.085 ppm2 1.445 assi (( attr rmsd < -0.069 and attr rmsd > -0.129 ) and bondedto( attr rmsd < 18.376 and attr rmsd > 17.776 )) ( attr rmsd < 1.281 and attr rmsd > 1.221 ) 6 6 0 peak 23452 volume 10.05140 ppm1 -0.099 ppm2 1.251 assi (( attr rmsd < 4.865 and attr rmsd > 4.805 ) and bondedto( attr rmsd < 53.124 and attr rmsd > 52.524 )) ( attr rmsd < 1.892 and attr rmsd > 1.832 ) 6 6 0 peak 23472 volume 11.80850 ppm1 4.835 ppm2 1.862 assi (( attr rmsd < 4.054 and attr rmsd > 3.994 ) and bondedto( attr rmsd < 64.214 and attr rmsd > 63.614 )) ( attr rmsd < 1.139 and attr rmsd > 1.079 ) 6 6 0 peak 23482 volume 6.69530 ppm1 4.024 ppm2 1.109 assi (( attr rmsd < 1.879 and attr rmsd > 1.819 ) and bondedto( attr rmsd < 19.855 and attr rmsd > 19.255 )) ( attr rmsd < 4.865 and attr rmsd > 4.805 ) 6 6 0 peak 23502 volume 7.94820 ppm1 1.849 ppm2 4.835 assi (( attr rmsd < 1.877 and attr rmsd > 1.817 ) and bondedto( attr rmsd < 19.855 and attr rmsd > 19.255 )) ( attr rmsd < 4.148 and attr rmsd > 4.088 ) 6 6 0 peak 23512 volume 3.26030 ppm1 1.847 ppm2 4.118 assi (( attr rmsd < 1.694 and attr rmsd > 1.634 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 3.926 and attr rmsd > 3.866 ) 6 6 0 peak 23522 volume 14.03260 ppm1 1.664 ppm2 3.896 assi (( attr rmsd < 1.699 and attr rmsd > 1.639 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 4.581 and attr rmsd > 4.521 ) 6 6 0 peak 23532 volume 12.41400 ppm1 1.669 ppm2 4.551 assi (( attr rmsd < 1.697 and attr rmsd > 1.637 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 5.047 and attr rmsd > 4.987 ) 6 6 0 peak 23542 volume 2.34950 ppm1 1.667 ppm2 5.017 assi (( attr rmsd < 1.688 and attr rmsd > 1.628 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 4.254 and attr rmsd > 4.194 ) 6 6 0 peak 23552 volume 6.85450 ppm1 1.658 ppm2 4.224 assi (( attr rmsd < 1.688 and attr rmsd > 1.628 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 2.842 and attr rmsd > 2.782 ) 6 6 0 peak 23562 volume 7.06790 ppm1 1.658 ppm2 2.812 assi (( attr rmsd < 4.791 and attr rmsd > 4.731 ) and bondedto( attr rmsd < 53.124 and attr rmsd > 52.524 )) ( attr rmsd < 2.38 and attr rmsd > 2.32 ) 6 6 0 peak 23572 volume 8.33400 ppm1 4.761 ppm2 2.350 assi (( attr rmsd < 1.586 and attr rmsd > 1.526 ) and bondedto( attr rmsd < 20.841 and attr rmsd > 20.241 )) ( attr rmsd < 2.663 and attr rmsd > 2.603 ) 6 6 0 peak 23582 volume 5.49530 ppm1 1.556 ppm2 2.633 assi (( attr rmsd < 5.38 and attr rmsd > 5.32 ) and bondedto( attr rmsd < 55.588 and attr rmsd > 54.988 )) ( attr rmsd < 1.342 and attr rmsd > 1.282 ) 6 6 0 peak 23592 volume 4.09700 ppm1 5.350 ppm2 1.312 assi (( attr rmsd < 3.41 and attr rmsd > 3.35 ) and bondedto( attr rmsd < 50.66 and attr rmsd > 50.06 )) ( attr rmsd < 2.099 and attr rmsd > 2.039 ) 6 6 0 peak 23602 volume 9.36760 ppm1 3.380 ppm2 2.069 assi (( attr rmsd < 4.645 and attr rmsd > 4.585 ) and bondedto( attr rmsd < 62.735 and attr rmsd > 62.135 )) ( attr rmsd < 0.57 and attr rmsd > 0.51 ) 6 6 0 peak 23622 volume 3.57770 ppm1 4.615 ppm2 0.540 assi (( attr rmsd < 4.447 and attr rmsd > 4.387 ) and bondedto( attr rmsd < 61.749 and attr rmsd > 61.149 )) ( attr rmsd < 4.712 and attr rmsd > 4.652 ) 6 6 0 peak 23632 volume 25.59860 ppm1 4.417 ppm2 4.682 assi (( attr rmsd < 0.934 and attr rmsd > 0.874 ) and bondedto( attr rmsd < 15.173 and attr rmsd > 14.573 )) ( attr rmsd < 4.508 and attr rmsd > 4.448 ) 6 6 0 peak 23642 volume 4.90600 ppm1 0.904 ppm2 4.478 assi (( attr rmsd < -0.177 and attr rmsd > -0.237 ) and bondedto( attr rmsd < 20.841 and attr rmsd > 20.241 )) ( attr rmsd < 2.647 and attr rmsd > 2.587 ) 6 6 0 peak 23652 volume 2.16800 ppm1 -0.207 ppm2 2.617 assi (( attr rmsd < 5.687 and attr rmsd > 5.627 ) and bondedto( attr rmsd < 59.531 and attr rmsd > 58.931 )) ( attr rmsd < 4.743 and attr rmsd > 4.683 ) 6 6 0 peak 23662 volume 12.11370 ppm1 5.657 ppm2 4.713 assi (( attr rmsd < 0.4 and attr rmsd > 0.34 ) and bondedto( attr rmsd < 14.68 and attr rmsd > 14.08 )) ( attr rmsd < 6.113 and attr rmsd > 6.053 ) 6 6 0 peak 23692 volume 7.18320 ppm1 0.370 ppm2 6.083 assi (( attr rmsd < 0.412 and attr rmsd > 0.352 ) and bondedto( attr rmsd < 14.68 and attr rmsd > 14.08 )) ( attr rmsd < 7.098 and attr rmsd > 7.038 ) 6 6 0 peak 23702 volume 5.16350 ppm1 0.382 ppm2 7.068 assi (( attr rmsd < 1.764 and attr rmsd > 1.704 ) and bondedto( attr rmsd < 43.759 and attr rmsd > 43.159 )) ( attr rmsd < 4.516 and attr rmsd > 4.456 ) 6 6 0 peak 23712 volume 2.45880 ppm1 1.734 ppm2 4.486 assi (( attr rmsd < 0.851 and attr rmsd > 0.791 ) and bondedto( attr rmsd < 14.187 and attr rmsd > 13.587 )) ( attr rmsd < 8.128 and attr rmsd > 8.068 ) 6 6 0 peak 23722 volume 3.55330 ppm1 0.821 ppm2 8.098 assi (( attr rmsd < 1.744 and attr rmsd > 1.684 ) and bondedto( attr rmsd < 16.405 and attr rmsd > 15.805 )) ( attr rmsd < 7.084 and attr rmsd > 7.024 ) 6 6 0 peak 23732 volume 14.14770 ppm1 1.714 ppm2 7.054 assi (( attr rmsd < 1.746 and attr rmsd > 1.686 ) and bondedto( attr rmsd < 16.405 and attr rmsd > 15.805 )) ( attr rmsd < 5.172 and attr rmsd > 5.112 ) 6 6 0 peak 23742 volume 6.93040 ppm1 1.716 ppm2 5.142 assi (( attr rmsd < 1.49 and attr rmsd > 1.43 ) and bondedto( attr rmsd < 33.902 and attr rmsd > 33.302 )) ( attr rmsd < 5.116 and attr rmsd > 5.056 ) 6 6 0 peak 23772 volume 3.79060 ppm1 1.460 ppm2 5.086 assi (( attr rmsd < 4.793 and attr rmsd > 4.733 ) and bondedto( attr rmsd < 55.588 and attr rmsd > 54.988 )) ( attr rmsd < 4.591 and attr rmsd > 4.531 ) 6 6 0 peak 23822 volume 10.84050 ppm1 4.763 ppm2 4.561 assi (( attr rmsd < 3.09 and attr rmsd > 3.03 ) and bondedto( attr rmsd < 41.788 and attr rmsd > 41.188 )) ( attr rmsd < 3.394 and attr rmsd > 3.334 ) 6 6 0 peak 23832 volume 16.54710 ppm1 3.060 ppm2 3.364 assi (( attr rmsd < 4.483 and attr rmsd > 4.423 ) and bondedto( attr rmsd < 57.313 and attr rmsd > 56.713 )) ( attr rmsd < 7.68 and attr rmsd > 7.62 ) 6 6 0 peak 23842 volume 13.68380 ppm1 4.453 ppm2 7.650 assi (( attr rmsd < 0.942 and attr rmsd > 0.882 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 7.969 and attr rmsd > 7.909 ) 6 6 0 peak 23902 volume 2.96100 ppm1 0.912 ppm2 7.939 assi (( attr rmsd < 0.945 and attr rmsd > 0.885 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 7.612 and attr rmsd > 7.552 ) 6 6 0 peak 23912 volume 1.20420 ppm1 0.915 ppm2 7.582 assi (( attr rmsd < 3.91 and attr rmsd > 3.85 ) and bondedto( attr rmsd < 63.967 and attr rmsd > 63.367 )) ( attr rmsd < 4.201 and attr rmsd > 4.141 ) 6 6 0 peak 23962 volume 6.01610 ppm1 3.880 ppm2 4.171 assi (( attr rmsd < 4.495 and attr rmsd > 4.435 ) and bondedto( attr rmsd < 63.721 and attr rmsd > 63.121 )) ( attr rmsd < 2.449 and attr rmsd > 2.389 ) 6 6 0 peak 23972 volume 2.45280 ppm1 4.465 ppm2 2.419 assi (( attr rmsd < 3.666 and attr rmsd > 3.606 ) and bondedto( attr rmsd < 50.906 and attr rmsd > 50.306 )) ( attr rmsd < 4.862 and attr rmsd > 4.802 ) 6 6 0 peak 23982 volume 8.39750 ppm1 3.636 ppm2 4.832 assi (( attr rmsd < 3.784 and attr rmsd > 3.724 ) and bondedto( attr rmsd < 50.906 and attr rmsd > 50.306 )) ( attr rmsd < 4.862 and attr rmsd > 4.802 ) 6 6 0 peak 23992 volume 4.68130 ppm1 3.754 ppm2 4.832 assi (( attr rmsd < 1.939 and attr rmsd > 1.879 ) and bondedto( attr rmsd < 32.916 and attr rmsd > 32.316 )) ( attr rmsd < 5.68 and attr rmsd > 5.62 ) 6 6 0 peak 24002 volume 6.55100 ppm1 1.909 ppm2 5.650 assi (( attr rmsd < 4.645 and attr rmsd > 4.585 ) and bondedto( attr rmsd < 62.735 and attr rmsd > 62.135 )) ( attr rmsd < 8.13 and attr rmsd > 8.07 ) 6 6 0 peak 24022 volume 5.55370 ppm1 4.615 ppm2 8.100 assi (( attr rmsd < 2.654 and attr rmsd > 2.594 ) and bondedto( attr rmsd < 39.077 and attr rmsd > 38.477 )) ( attr rmsd < 6.87 and attr rmsd > 6.81 ) 6 6 0 peak 24062 volume 2.05020 ppm1 2.624 ppm2 6.840 assi (( attr rmsd < 1.683 and attr rmsd > 1.623 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 0.399 and attr rmsd > 0.339 ) 6 6 0 peak 24072 volume 11.98960 ppm1 1.653 ppm2 0.369 assi (( attr rmsd < 1.69 and attr rmsd > 1.63 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 0.706 and attr rmsd > 0.646 ) 6 6 0 peak 24082 volume 27.83560 ppm1 1.660 ppm2 0.676 assi (( attr rmsd < 1.694 and attr rmsd > 1.634 ) and bondedto( attr rmsd < 19.362 and attr rmsd > 18.762 )) ( attr rmsd < 1.896 and attr rmsd > 1.836 ) 6 6 0 peak 24092 volume 88.02690 ppm1 1.664 ppm2 1.866 assi (( attr rmsd < 2.545 and attr rmsd > 2.485 ) and bondedto( attr rmsd < 36.859 and attr rmsd > 36.259 )) ( attr rmsd < 5.089 and attr rmsd > 5.029 ) 6 6 0 peak 24102 volume 3.86550 ppm1 2.515 ppm2 5.059 assi (( attr rmsd < 2.374 and attr rmsd > 2.314 ) and bondedto( attr rmsd < 35.873 and attr rmsd > 35.273 )) ( attr rmsd < 1.639 and attr rmsd > 1.579 ) 6 6 0 peak 24112 volume 8.55880 ppm1 2.344 ppm2 1.609 assi (( attr rmsd < 2.378 and attr rmsd > 2.318 ) and bondedto( attr rmsd < 35.873 and attr rmsd > 35.273 )) ( attr rmsd < 7.339 and attr rmsd > 7.279 ) 6 6 0 peak 24122 volume 4.39780 ppm1 2.348 ppm2 7.309 assi (( attr rmsd < 0.933 and attr rmsd > 0.873 ) and bondedto( attr rmsd < 15.173 and attr rmsd > 14.573 )) ( attr rmsd < 5.144 and attr rmsd > 5.084 ) 6 6 0 peak 24132 volume 6.72890 ppm1 0.903 ppm2 5.114 assi (( attr rmsd < 0.933 and attr rmsd > 0.873 ) and bondedto( attr rmsd < 15.173 and attr rmsd > 14.573 )) ( attr rmsd < 1.126 and attr rmsd > 1.066 ) 6 6 0 peak 24142 volume 148.88460 ppm1 0.903 ppm2 1.096 assi (( attr rmsd < 1.443 and attr rmsd > 1.383 ) and bondedto( attr rmsd < 28.973 and attr rmsd > 28.373 )) ( attr rmsd < 4.165 and attr rmsd > 4.105 ) 6 6 0 peak 24192 volume 7.72510 ppm1 1.413 ppm2 4.135 assi (( attr rmsd < 4.818 and attr rmsd > 4.758 ) and bondedto( attr rmsd < 56.574 and attr rmsd > 55.974 )) ( attr rmsd < 4.979 and attr rmsd > 4.919 ) 6 6 0 peak 24202 volume 2.13160 ppm1 4.788 ppm2 4.949 assi (( attr rmsd < 2.048 and attr rmsd > 1.988 ) and bondedto( attr rmsd < 27.741 and attr rmsd > 27.141 )) ( attr rmsd < 2.461 and attr rmsd > 2.401 ) 6 6 0 peak 24212 volume 41.32640 ppm1 2.018 ppm2 2.431 assi (( attr rmsd < 2.746 and attr rmsd > 2.686 ) and bondedto( attr rmsd < 41.295 and attr rmsd > 40.695 )) ( attr rmsd < 4.478 and attr rmsd > 4.418 ) 6 6 0 peak 24222 volume 10.25390 ppm1 2.716 ppm2 4.448 assi (( attr rmsd < 1.747 and attr rmsd > 1.687 ) and bondedto( attr rmsd < 39.077 and attr rmsd > 38.477 )) ( attr rmsd < 5.398 and attr rmsd > 5.338 ) 6 6 0 peak 24242 volume 1.87330 ppm1 1.717 ppm2 5.368 assi (( attr rmsd < 1.742 and attr rmsd > 1.682 ) and bondedto( attr rmsd < 39.077 and attr rmsd > 38.477 )) ( attr rmsd < 4.495 and attr rmsd > 4.435 ) 6 6 0 peak 24252 volume 7.48440 ppm1 1.712 ppm2 4.465 assi (( attr rmsd < 0.995 and attr rmsd > 0.935 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 1.121 and attr rmsd > 1.061 ) 6 6 0 peak 24262 volume 58.51830 ppm1 0.965 ppm2 1.091 assi (( attr rmsd < 2.14 and attr rmsd > 2.08 ) and bondedto( attr rmsd < 18.13 and attr rmsd > 17.53 )) ( attr rmsd < 3.105 and attr rmsd > 3.045 ) 6 6 0 peak 24272 volume 7.00220 ppm1 2.110 ppm2 3.075 assi (( attr rmsd < 3.288 and attr rmsd > 3.228 ) and bondedto( attr rmsd < 68.157 and attr rmsd > 67.557 )) ( attr rmsd < 0.805 and attr rmsd > 0.745 ) 6 6 0 peak 24302 volume 4.40670 ppm1 3.258 ppm2 0.775 assi (( attr rmsd < 5.509 and attr rmsd > 5.449 ) and bondedto( attr rmsd < 57.806 and attr rmsd > 57.206 )) ( attr rmsd < 0.81 and attr rmsd > 0.75 ) 6 6 0 peak 24322 volume 3.14180 ppm1 5.479 ppm2 0.780 assi (( attr rmsd < 5.504 and attr rmsd > 5.444 ) and bondedto( attr rmsd < 57.806 and attr rmsd > 57.206 )) ( attr rmsd < 3.219 and attr rmsd > 3.159 ) 6 6 0 peak 24332 volume 4.85050 ppm1 5.474 ppm2 3.189 assi (( attr rmsd < 2.445 and attr rmsd > 2.385 ) and bondedto( attr rmsd < 34.148 and attr rmsd > 33.548 )) ( attr rmsd < 3.997 and attr rmsd > 3.937 ) 6 6 0 peak 24342 volume 11.51480 ppm1 2.415 ppm2 3.967 assi (( attr rmsd < 1.441 and attr rmsd > 1.381 ) and bondedto( attr rmsd < 25.277 and attr rmsd > 24.677 )) ( attr rmsd < 1.687 and attr rmsd > 1.627 ) 6 6 0 peak 24352 volume 100.59530 ppm1 1.411 ppm2 1.657 assi (( attr rmsd < 2.928 and attr rmsd > 2.868 ) and bondedto( attr rmsd < 41.788 and attr rmsd > 41.188 )) ( attr rmsd < 0.999 and attr rmsd > 0.939 ) 6 6 0 peak 24422 volume 13.25970 ppm1 2.898 ppm2 0.969 assi (( attr rmsd < 2 and attr rmsd > 1.94 ) and bondedto( attr rmsd < 28.234 and attr rmsd > 27.634 )) ( attr rmsd < 0.883 and attr rmsd > 0.823 ) 6 6 0 peak 24482 volume 3.55220 ppm1 1.970 ppm2 0.853 assi (( attr rmsd < 0.589 and attr rmsd > 0.529 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 7.253 and attr rmsd > 7.193 ) 6 6 0 peak 24532 volume 9.84680 ppm1 0.559 ppm2 7.223 assi (( attr rmsd < 0.592 and attr rmsd > 0.532 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 7.033 and attr rmsd > 6.973 ) 6 6 0 peak 24542 volume 8.24590 ppm1 0.562 ppm2 7.003 assi (( attr rmsd < 0.598 and attr rmsd > 0.538 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 5.155 and attr rmsd > 5.095 ) 6 6 0 peak 24552 volume 7.24350 ppm1 0.568 ppm2 5.125 assi (( attr rmsd < 2.932 and attr rmsd > 2.872 ) and bondedto( attr rmsd < 41.788 and attr rmsd > 41.188 )) ( attr rmsd < 6.944 and attr rmsd > 6.884 ) 6 6 0 peak 24572 volume 20.28280 ppm1 2.902 ppm2 6.914 assi (( attr rmsd < 0.593 and attr rmsd > 0.533 ) and bondedto( attr rmsd < 22.319 and attr rmsd > 21.719 )) ( attr rmsd < 4.449 and attr rmsd > 4.389 ) 6 6 0 peak 24602 volume 6.50770 ppm1 0.563 ppm2 4.419 assi (( attr rmsd < 4.008 and attr rmsd > 3.948 ) and bondedto( attr rmsd < 45.977 and attr rmsd > 45.377 )) ( attr rmsd < 1.716 and attr rmsd > 1.656 ) 6 6 0 peak 24702 volume 3.23360 ppm1 3.978 ppm2 1.686 assi (( attr rmsd < 1.125 and attr rmsd > 1.065 ) and bondedto( attr rmsd < 21.334 and attr rmsd > 20.734 )) ( attr rmsd < 3.675 and attr rmsd > 3.615 ) 6 6 0 peak 24722 volume 4.48640 ppm1 1.095 ppm2 3.645 assi (( attr rmsd < 2.778 and attr rmsd > 2.718 ) and bondedto( attr rmsd < 40.802 and attr rmsd > 40.202 )) ( attr rmsd < 4.799 and attr rmsd > 4.739 ) 6 6 0 peak 24752 volume 16.09830 ppm1 2.748 ppm2 4.769 assi (( attr rmsd < 2.879 and attr rmsd > 2.819 ) and bondedto( attr rmsd < 40.802 and attr rmsd > 40.202 )) ( attr rmsd < 4.8 and attr rmsd > 4.74 ) 6 6 0 peak 24762 volume 19.56230 ppm1 2.849 ppm2 4.770 assi (( attr rmsd < 2.77 and attr rmsd > 2.71 ) and bondedto( attr rmsd < 40.802 and attr rmsd > 40.202 )) ( attr rmsd < 4.591 and attr rmsd > 4.531 ) 6 6 0 peak 24772 volume 7.25080 ppm1 2.740 ppm2 4.561 assi (( attr rmsd < 2.881 and attr rmsd > 2.821 ) and bondedto( attr rmsd < 40.802 and attr rmsd > 40.202 )) ( attr rmsd < 4.589 and attr rmsd > 4.529 ) 6 6 0 peak 24782 volume 11.67920 ppm1 2.851 ppm2 4.559 assi (( attr rmsd < 4.931 and attr rmsd > 4.871 ) and bondedto( attr rmsd < 58.546 and attr rmsd > 57.946 )) ( attr rmsd < 2.812 and attr rmsd > 2.752 ) 6 6 0 peak 24792 volume 6.80170 ppm1 4.901 ppm2 2.782 assi (( attr rmsd < 1.576 and attr rmsd > 1.516 ) and bondedto( attr rmsd < 20.841 and attr rmsd > 20.241 )) ( attr rmsd < 1.887 and attr rmsd > 1.827 ) 6 6 0 peak 24802 volume 27.48700 ppm1 1.546 ppm2 1.857 assi (( attr rmsd < 4.785 and attr rmsd > 4.725 ) and bondedto( attr rmsd < 53.124 and attr rmsd > 52.524 )) ( attr rmsd < 5.016 and attr rmsd > 4.956 ) 6 6 0 peak 24812 volume 5.17460 ppm1 4.755 ppm2 4.986 assi (( attr rmsd < 0.576 and attr rmsd > 0.516 ) and bondedto( attr rmsd < 23.552 and attr rmsd > 22.952 )) ( attr rmsd < 2.697 and attr rmsd > 2.637 ) 6 6 0 peak 24822 volume 2.20590 ppm1 0.546 ppm2 2.667 assi (( attr rmsd < 1.642 and attr rmsd > 1.582 ) and bondedto( attr rmsd < 28.48 and attr rmsd > 27.88 )) ( attr rmsd < 0.548 and attr rmsd > 0.488 ) 6 6 0 peak 24842 volume 25.42930 ppm1 1.612 ppm2 0.518 assi (( attr rmsd < 0.805 and attr rmsd > 0.745 ) and bondedto( attr rmsd < 17.637 and attr rmsd > 17.037 )) ( attr rmsd < 1.463 and attr rmsd > 1.403 ) 6 6 0 peak 24862 volume 4.43950 ppm1 0.775 ppm2 1.433 assi (( attr rmsd < 0.287 and attr rmsd > 0.227 ) and bondedto( attr rmsd < 13.201 and attr rmsd > 12.601 )) ( attr rmsd < 5.367 and attr rmsd > 5.307 ) 6 6 0 peak 24872 volume 8.41380 ppm1 0.257 ppm2 5.337 assi (( attr rmsd < 1.049 and attr rmsd > 0.989 ) and bondedto( attr rmsd < 27.495 and attr rmsd > 26.895 )) ( attr rmsd < 1.51 and attr rmsd > 1.45 ) 6 6 0 peak 24882 volume 6.67020 ppm1 1.019 ppm2 1.480 assi (( attr rmsd < 0.131 and attr rmsd > 0.071 ) and bondedto( attr rmsd < 24.537 and attr rmsd > 23.937 )) ( attr rmsd < 1.23 and attr rmsd > 1.17 ) 6 6 0 peak 24902 volume 6.55160 ppm1 0.101 ppm2 1.200 assi (( attr rmsd < 0.135 and attr rmsd > 0.075 ) and bondedto( attr rmsd < 24.537 and attr rmsd > 23.937 )) ( attr rmsd < 0.995 and attr rmsd > 0.935 ) 6 6 0 peak 24912 volume 5.33090 ppm1 0.105 ppm2 0.965 assi (( attr rmsd < 0.136 and attr rmsd > 0.076 ) and bondedto( attr rmsd < 24.537 and attr rmsd > 23.937 )) ( attr rmsd < 5.66 and attr rmsd > 5.6 ) 6 6 0 peak 24942 volume 6.82700 ppm1 0.106 ppm2 5.630 assi (( attr rmsd < 0.807 and attr rmsd > 0.747 ) and bondedto( attr rmsd < 43.759 and attr rmsd > 43.159 )) ( attr rmsd < 3.114 and attr rmsd > 3.054 ) 6 6 0 peak 24952 volume 1.88410 ppm1 0.777 ppm2 3.084 assi (( attr rmsd < 3.56 and attr rmsd > 3.5 ) and bondedto( attr rmsd < 55.835 and attr rmsd > 55.235 )) ( attr rmsd < 3.318 and attr rmsd > 3.258 ) 6 6 0 peak 24962 volume 4.20850 ppm1 3.530 ppm2 3.288 assi (( attr rmsd < 2.414 and attr rmsd > 2.354 ) and bondedto( attr rmsd < 40.556 and attr rmsd > 39.956 )) ( attr rmsd < 4.989 and attr rmsd > 4.929 ) 6 6 0 peak 24972 volume 5.18710 ppm1 2.384 ppm2 4.959 assi (( attr rmsd < 1.583 and attr rmsd > 1.523 ) and bondedto( attr rmsd < 34.888 and attr rmsd > 34.288 )) ( attr rmsd < 3.332 and attr rmsd > 3.272 ) 6 6 0 peak 24982 volume 2.69120 ppm1 1.553 ppm2 3.302 assi (( attr rmsd < 2.288 and attr rmsd > 2.228 ) and bondedto( attr rmsd < 34.641 and attr rmsd > 34.041 )) ( attr rmsd < -0.331 and attr rmsd > -0.391 ) 6 6 0 peak 25002 volume 4.44140 ppm1 2.258 ppm2 -0.361 assi (( attr rmsd < 2.582 and attr rmsd > 2.522 ) and bondedto( attr rmsd < 34.641 and attr rmsd > 34.041 )) ( attr rmsd < -0.322 and attr rmsd > -0.382 ) 6 6 0 peak 25012 volume 1.51770 ppm1 2.552 ppm2 -0.352 assi (( attr rmsd < 2.597 and attr rmsd > 2.537 ) and bondedto( attr rmsd < 34.641 and attr rmsd > 34.041 )) ( attr rmsd < 5.016 and attr rmsd > 4.956 ) 6 6 0 peak 25022 volume 4.46370 ppm1 2.567 ppm2 4.986 assi (( attr rmsd < 2.367 and attr rmsd > 2.307 ) and bondedto( attr rmsd < 34.395 and attr rmsd > 33.795 )) ( attr rmsd < 6.893 and attr rmsd > 6.833 ) 6 6 0 peak 25042 volume 7.53050 ppm1 2.337 ppm2 6.863 assi (( attr rmsd < 2.396 and attr rmsd > 2.336 ) and bondedto( attr rmsd < 34.395 and attr rmsd > 33.795 )) ( attr rmsd < 0.399 and attr rmsd > 0.339 ) 6 6 0 peak 25052 volume 4.22140 ppm1 2.366 ppm2 0.369 assi (( attr rmsd < 0.734 and attr rmsd > 0.674 ) and bondedto( attr rmsd < 21.087 and attr rmsd > 20.487 )) ( attr rmsd < 7.229 and attr rmsd > 7.169 ) 6 6 0 peak 25062 volume 1.09870 ppm1 0.704 ppm2 7.199 assi (( attr rmsd < 1.475 and attr rmsd > 1.415 ) and bondedto( attr rmsd < 27.741 and attr rmsd > 27.141 )) ( attr rmsd < 7.25 and attr rmsd > 7.19 ) 6 6 0 peak 25072 volume 4.02610 ppm1 1.445 ppm2 7.220 assi (( attr rmsd < 0.125 and attr rmsd > 0.065 ) and bondedto( attr rmsd < 24.537 and attr rmsd > 23.937 )) ( attr rmsd < 7.623 and attr rmsd > 7.563 ) 6 6 0 peak 25082 volume 3.42330 ppm1 0.095 ppm2 7.593 assi (( attr rmsd < 2.877 and attr rmsd > 2.817 ) and bondedto( attr rmsd < 39.57 and attr rmsd > 38.97 )) ( attr rmsd < 5.579 and attr rmsd > 5.519 ) 6 6 0 peak 25092 volume 3.49070 ppm1 2.847 ppm2 5.549 assi (( attr rmsd < 3.576 and attr rmsd > 3.516 ) and bondedto( attr rmsd < 45.484 and attr rmsd > 44.884 )) ( attr rmsd < 4.538 and attr rmsd > 4.478 ) 6 6 0 peak 25102 volume 4.00740 ppm1 3.546 ppm2 4.508 assi (( attr rmsd < 3.072 and attr rmsd > 3.012 ) and bondedto( attr rmsd < 43.513 and attr rmsd > 42.913 )) ( attr rmsd < 2.534 and attr rmsd > 2.474 ) 6 6 0 peak 25112 volume 23.35080 ppm1 3.042 ppm2 2.504 assi (( attr rmsd < 2.026 and attr rmsd > 1.966 ) and bondedto( attr rmsd < 41.295 and attr rmsd > 40.695 )) ( attr rmsd < 0.117 and attr rmsd > 0.057 ) 6 6 0 peak 25152 volume 2.34700 ppm1 1.996 ppm2 0.087 assi (( attr rmsd < 4.865 and attr rmsd > 4.805 ) and bondedto( attr rmsd < 53.124 and attr rmsd > 52.524 )) ( attr rmsd < 0.124 and attr rmsd > 0.064 ) 6 6 0 peak 25162 volume 2.75450 ppm1 4.835 ppm2 0.094 assi (( attr rmsd < 2.016 and attr rmsd > 1.956 ) and bondedto( attr rmsd < 41.295 and attr rmsd > 40.695 )) ( attr rmsd < -0.317 and attr rmsd > -0.377 ) 6 6 0 peak 25172 volume 2.14560 ppm1 1.986 ppm2 -0.347 assi (( attr rmsd < 2.003 and attr rmsd > 1.943 ) and bondedto( attr rmsd < 41.295 and attr rmsd > 40.695 )) ( attr rmsd < 0.766 and attr rmsd > 0.706 ) 6 6 0 peak 25182 volume 3.83090 ppm1 1.973 ppm2 0.736 assi (( attr rmsd < 5.008 and attr rmsd > 4.948 ) and bondedto( attr rmsd < 56.82 and attr rmsd > 56.22 )) ( attr rmsd < 0.104 and attr rmsd > 0.044 ) 6 6 0 peak 25202 volume 8.13070 ppm1 4.978 ppm2 0.074 assi (( attr rmsd < 3.866 and attr rmsd > 3.806 ) and bondedto( attr rmsd < 49.92 and attr rmsd > 49.32 )) ( attr rmsd < 6.9 and attr rmsd > 6.84 ) 6 6 0 peak 25222 volume 3.02530 ppm1 3.836 ppm2 6.870 assi (( attr rmsd < 2.876 and attr rmsd > 2.816 ) and bondedto( attr rmsd < 40.802 and attr rmsd > 40.202 )) ( attr rmsd < 0.984 and attr rmsd > 0.924 ) 6 6 0 peak 25232 volume 6.28820 ppm1 2.846 ppm2 0.954 assi (( attr rmsd < 2.547 and attr rmsd > 2.487 ) and bondedto( attr rmsd < 32.423 and attr rmsd > 31.823 )) ( attr rmsd < 2.969 and attr rmsd > 2.909 ) 6 6 0 peak 25242 volume 5.75250 ppm1 2.517 ppm2 2.939 assi (( attr rmsd < 2.549 and attr rmsd > 2.489 ) and bondedto( attr rmsd < 32.423 and attr rmsd > 31.823 )) ( attr rmsd < 3.108 and attr rmsd > 3.048 ) 6 6 0 peak 25252 volume 3.08940 ppm1 2.519 ppm2 3.078 assi (( attr rmsd < 3.315 and attr rmsd > 3.255 ) and bondedto( attr rmsd < 43.513 and attr rmsd > 42.913 )) ( attr rmsd < 2.996 and attr rmsd > 2.936 ) 6 6 0 peak 25332 volume 12.94210 ppm1 3.285 ppm2 2.966 assi (( attr rmsd < 0.957 and attr rmsd > 0.897 ) and bondedto( attr rmsd < 23.798 and attr rmsd > 23.198 )) ( attr rmsd < 4.721 and attr rmsd > 4.661 ) 6 6 0 peak 25342 volume 15.85080 ppm1 0.927 ppm2 4.691 assi (( attr rmsd < 4.485 and attr rmsd > 4.425 ) and bondedto( attr rmsd < 56.081 and attr rmsd > 55.481 )) ( attr rmsd < 3.995 and attr rmsd > 3.935 ) 6 6 0 peak 25352 volume 20.37090 ppm1 4.455 ppm2 3.965 assi (( attr rmsd < 3.997 and attr rmsd > 3.937 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 4.485 and attr rmsd > 4.425 ) 6 6 0 peak 25362 volume 21.58810 ppm1 3.967 ppm2 4.455 assi (( attr rmsd < 3.982 and attr rmsd > 3.922 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 2.455 and attr rmsd > 2.395 ) 6 6 0 peak 25372 volume 7.04140 ppm1 3.952 ppm2 2.425 assi (( attr rmsd < 3.994 and attr rmsd > 3.934 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 1.287 and attr rmsd > 1.227 ) 6 6 0 peak 25382 volume 10.32480 ppm1 3.964 ppm2 1.257 assi (( attr rmsd < 4.001 and attr rmsd > 3.941 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 1.492 and attr rmsd > 1.432 ) 6 6 0 peak 25392 volume 14.09110 ppm1 3.971 ppm2 1.462 assi (( attr rmsd < 4.007 and attr rmsd > 3.947 ) and bondedto( attr rmsd < 55.095 and attr rmsd > 54.495 )) ( attr rmsd < 0.774 and attr rmsd > 0.714 ) 6 6 0 peak 25402 volume 5.67550 ppm1 3.977 ppm2 0.744 assi (( attr rmsd < 1.28 and attr rmsd > 1.22 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 4 and attr rmsd > 3.94 ) 6 6 0 peak 25412 volume 5.47880 ppm1 1.250 ppm2 3.970 assi (( attr rmsd < 1.511 and attr rmsd > 1.451 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 3.997 and attr rmsd > 3.937 ) 6 6 0 peak 25422 volume 2.95410 ppm1 1.481 ppm2 3.967 assi (( attr rmsd < 1.52 and attr rmsd > 1.46 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 4.474 and attr rmsd > 4.414 ) 6 6 0 peak 25432 volume 4.28860 ppm1 1.490 ppm2 4.444 assi (( attr rmsd < 1.281 and attr rmsd > 1.221 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 2.451 and attr rmsd > 2.391 ) 6 6 0 peak 25442 volume 13.38050 ppm1 1.251 ppm2 2.421 assi (( attr rmsd < 1.487 and attr rmsd > 1.427 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 2.453 and attr rmsd > 2.393 ) 6 6 0 peak 25452 volume 11.80780 ppm1 1.457 ppm2 2.423 assi (( attr rmsd < 1.283 and attr rmsd > 1.223 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 0.798 and attr rmsd > 0.738 ) 6 6 0 peak 25462 volume 5.31020 ppm1 1.253 ppm2 0.768 assi (( attr rmsd < 1.496 and attr rmsd > 1.436 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 0.786 and attr rmsd > 0.726 ) 6 6 0 peak 25472 volume 5.26860 ppm1 1.466 ppm2 0.756 assi (( attr rmsd < 1.278 and attr rmsd > 1.218 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 2.24 and attr rmsd > 2.18 ) 6 6 0 peak 25482 volume 22.21960 ppm1 1.248 ppm2 2.210 assi (( attr rmsd < 1.492 and attr rmsd > 1.432 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 2.241 and attr rmsd > 2.181 ) 6 6 0 peak 25492 volume 25.42030 ppm1 1.462 ppm2 2.211 assi (( attr rmsd < 1.492 and attr rmsd > 1.432 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 2.079 and attr rmsd > 2.019 ) 6 6 0 peak 25502 volume 21.94760 ppm1 1.462 ppm2 2.049 assi (( attr rmsd < 1.281 and attr rmsd > 1.221 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 2.079 and attr rmsd > 2.019 ) 6 6 0 peak 25512 volume 24.14620 ppm1 1.251 ppm2 2.049 assi (( attr rmsd < 2.245 and attr rmsd > 2.185 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 1.284 and attr rmsd > 1.224 ) 6 6 0 peak 25522 volume 27.12030 ppm1 2.215 ppm2 1.254 assi (( attr rmsd < 2.241 and attr rmsd > 2.181 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 1.492 and attr rmsd > 1.432 ) 6 6 0 peak 25532 volume 28.09890 ppm1 2.211 ppm2 1.462 assi (( attr rmsd < 2.073 and attr rmsd > 2.013 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 1.285 and attr rmsd > 1.225 ) 6 6 0 peak 25542 volume 29.84510 ppm1 2.043 ppm2 1.255 assi (( attr rmsd < 2.069 and attr rmsd > 2.009 ) and bondedto( attr rmsd < 30.205 and attr rmsd > 29.605 )) ( attr rmsd < 1.492 and attr rmsd > 1.432 ) 6 6 0 peak 25552 volume 29.87780 ppm1 2.039 ppm2 1.462 assi (( attr rmsd < 2.451 and attr rmsd > 2.391 ) and bondedto( attr rmsd < 34.148 and attr rmsd > 33.548 )) ( attr rmsd < 0.792 and attr rmsd > 0.732 ) 6 6 0 peak 25562 volume 33.08550 ppm1 2.421 ppm2 0.762 assi (( attr rmsd < 1.767 and attr rmsd > 1.707 ) and bondedto( attr rmsd < 42.774 and attr rmsd > 42.174 )) ( attr rmsd < 0.393 and attr rmsd > 0.333 ) 6 6 0 peak 25592 volume 1.02200 ppm1 1.737 ppm2 0.363 assi (( attr rmsd < 4.651 and attr rmsd > 4.591 ) and bondedto( attr rmsd < 63.721 and attr rmsd > 63.121 )) ( attr rmsd < 1.141 and attr rmsd > 1.081 ) 6 6 0 peak 25602 volume 5.52810 ppm1 4.621 ppm2 1.111 assi (( attr rmsd < 4.247 and attr rmsd > 4.187 ) and bondedto( attr rmsd < 58.053 and attr rmsd > 57.453 )) ( attr rmsd < 1.682 and attr rmsd > 1.622 ) 6 6 0 peak 25612 volume 21.43130 ppm1 4.217 ppm2 1.652 assi (( attr rmsd < 4.245 and attr rmsd > 4.185 ) and bondedto( attr rmsd < 58.053 and attr rmsd > 57.453 )) ( attr rmsd < 1.46 and attr rmsd > 1.4 ) 6 6 0 peak 25622 volume 7.80240 ppm1 4.215 ppm2 1.430 assi (( attr rmsd < 4.249 and attr rmsd > 4.189 ) and bondedto( attr rmsd < 58.053 and attr rmsd > 57.453 )) ( attr rmsd < 2.087 and attr rmsd > 2.027 ) 6 6 0 peak 25632 volume 5.84340 ppm1 4.219 ppm2 2.057 assi (( attr rmsd < 0.944 and attr rmsd > 0.884 ) and bondedto( attr rmsd < 24.044 and attr rmsd > 23.444 )) ( attr rmsd < 2.045 and attr rmsd > 1.985 ) 6 6 0 peak 25672 volume 7.94010 ppm1 0.914 ppm2 2.015 assi (( attr rmsd < 1.922 and attr rmsd > 1.862 ) and bondedto( attr rmsd < 29.712 and attr rmsd > 29.112 )) ( attr rmsd < 4.438 and attr rmsd > 4.378 ) 6 6 0 peak 25692 volume 11.08150 ppm1 1.892 ppm2 4.408
Contact the webmaster for help, if required. Tuesday, May 21, 2024 1:22:29 PM GMT (wattos1)